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 nid01317 200150 Info: Running on 128 processors, 128 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0818262 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_2 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 62.341 0 0 Info: PERIODIC CELL BASIS 2 0 65.7772 0 Info: PERIODIC CELL BASIS 3 0 0 75.6811 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 42480000 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 2.33271e-05 2.33271e-05 2.80131e-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 1396364155 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 42475000 Info: SUMMARY OF PARAMETERS: Info: 190 BONDS Info: 487 ANGLES Info: 635 DIHEDRAL Info: 47 IMPROPER Info: 6 CROSSTERM Info: 122 VDW Info: 0 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Warning: Ignored 5120 bonds with zero force constants. Warning: Will get H-H distance in rigid H2O from H-O-H angle. Info: TIME FOR READING PSF FILE: 1.04108 Info: TIME FOR READING PDB FILE: 0.133709 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 32301 ATOMS Info: 27060 BONDS Info: 37456 ANGLES Info: 44986 DIHEDRALS Info: 290 IMPROPERS Info: 17 CROSSTERMS Info: 0 EXCLUSIONS Info: 25694 RIGID BONDS Info: 71209 DEGREES OF FREEDOM Info: 11727 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 11727 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 188787 amu Info: TOTAL CHARGE = 6.7763e-06 e Info: MASS DENSITY = 1.01017 g/cm^3 Info: ATOM DENSITY = 0.104083 atoms/A^3 Info: ***************************** Info: Reading from binary file prod1.coor Info: Info: Entering startup at 1.55745 s, 3313.92 MB of memory in use Info: Startup phase 0 took 0.000402927 s, 3313.92 MB of memory in use Info: Startup phase 1 took 0.19261 s, 3322.03 MB of memory in use Info: Startup phase 2 took 0.000459909 s, 3322.03 MB of memory in use Info: Startup phase 3 took 0.000203133 s, 3322.03 MB of memory in use Info: PATCH GRID IS 7 (PERIODIC) BY 3 (PERIODIC) BY 4 (PERIODIC) Info: PATCH GRID IS 2-AWAY BY 1-AWAY BY 1-AWAY Info: Reading from binary file prod1.vel Info: REMOVING COM VELOCITY 0.0181468 -0.0149349 0.0778529 Info: LARGEST PATCH (8) HAS 423 ATOMS Info: Startup phase 4 took 0.037241 s, 3327.27 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 0.00711489 s, 3327.27 MB of memory in use Info: Startup phase 6 took 0.00577903 s, 3327.27 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.011652 s, 3327.27 MB of memory in use Info: CREATING 2856 COMPUTE OBJECTS Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: ABSOLUTE IMPRECISION IN VDWA TABLE ENERGY: 1.97215e-31 AT 12.0805 Info: RELATIVE IMPRECISION IN VDWA TABLE ENERGY: 1.18329e-16 AT 12.0805 Info: ABSOLUTE IMPRECISION IN VDWA TABLE FORCE: 4.93038e-32 AT 11.9974 Info: RELATIVE IMPRECISION IN VDWA TABLE FORCE: 1.15173e-16 AT 11.9974 Info: Startup phase 8 took 0.00915098 s, 3327.27 MB of memory in use Info: Startup phase 9 took 0.000241995 s, 3327.27 MB of memory in use Info: Startup phase 10 took 7.60555e-05 s, 3327.27 MB of memory in use Info: Finished startup at 1.82238 s, 3327.27 MB of memory in use Info: useSync: 1 useProxySync: 0 PRESSURE: 42475000 -352.144 -37.1933 170.63 -37.1933 137.26 -155.5 170.63 -155.5 186.377 GPRESSURE: 42475000 -264.254 20.3607 158.872 -48.8686 46.2203 -34.6903 164.353 -79.6435 205.03 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42475000 1905.9588 10315.0180 6841.9990 85.6665 -68063.4537 -525.7480 0.0000 0.0000 21928.5354 -27512.0241 309.9311 -49440.5595 -27337.4395 309.9311 -9.5023 -4.3345 310339.1617 -9.5023 -4.3345 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 1.9387 LDB: ============== END OF LOAD BALANCING =============== 1.93901 LDB: =============== DONE WITH MIGRATION ================ 1.93995 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.34022 LDB: Largest compute 322 load 0.094022 is 39.9% of average load 0.235407 LDB: Average compute 0.009739 is 4.1% of average load 0.235407 LDB: Partitioning computes with target load 0.023541 LDB: Partitioning compute 159 with load 0.054770 by 3 LDB: Partitioning compute 1818 with load 0.077188 by 4 LDB: Partitioning compute 1822 with load 0.025837 by 2 LDB: Partitioning compute 1832 with load 0.032075 by 2 LDB: Partitioning compute 136 with load 0.057858 by 3 LDB: Partitioning compute 1312 with load 0.075549 by 4 LDB: Partitioning compute 1326 with load 0.030970 by 2 LDB: Partitioning compute 103 with load 0.043745 by 2 LDB: Partitioning compute 586 with load 0.065934 by 3 LDB: Partitioning compute 600 with load 0.024505 by 2 LDB: Partitioning compute 157 with load 0.056427 by 3 LDB: Partitioning compute 1774 with load 0.081769 by 4 LDB: Partitioning compute 1788 with load 0.029293 by 2 LDB: Partitioning compute 152 with load 0.051652 by 3 LDB: Partitioning compute 1664 with load 0.084407 by 4 LDB: Partitioning compute 1668 with load 0.027010 by 2 LDB: Partitioning compute 1678 with load 0.028345 by 2 LDB: Partitioning compute 101 with load 0.057141 by 3 LDB: Partitioning compute 542 with load 0.077370 by 4 LDB: Partitioning compute 546 with load 0.023782 by 2 LDB: Partitioning compute 556 with load 0.028077 by 2 LDB: Partitioning compute 148 with load 0.048432 by 3 LDB: Partitioning compute 1576 with load 0.072938 by 4 LDB: Partitioning compute 1590 with load 0.026018 by 2 LDB: Partitioning compute 122 with load 0.052960 by 3 LDB: Partitioning compute 1004 with load 0.083909 by 4 LDB: Partitioning compute 1008 with load 0.025300 by 2 LDB: Partitioning compute 1018 with load 0.031506 by 2 LDB: Partitioning compute 96 with load 0.054386 by 3 LDB: Partitioning compute 432 with load 0.082280 by 4 LDB: Partitioning compute 446 with load 0.029681 by 2 LDB: Partitioning compute 143 with load 0.050014 by 3 LDB: Partitioning compute 1466 with load 0.073535 by 4 LDB: Partitioning compute 91 with load 0.053526 by 3 LDB: Partitioning compute 322 with load 0.094022 by 4 LDB: Partitioning compute 326 with load 0.024498 by 2 LDB: Partitioning compute 336 with load 0.029741 by 2 LDB: Partitioning compute 88 with load 0.052716 by 3 LDB: Partitioning compute 256 with load 0.072749 by 4 LDB: Partitioning compute 260 with load 0.025096 by 2 LDB: Partitioning compute 270 with load 0.027781 by 2 LDB: Partitioning compute 107 with load 0.051691 by 3 LDB: Partitioning compute 674 with load 0.086698 by 4 LDB: Partitioning compute 678 with load 0.023804 by 2 LDB: Partitioning compute 688 with load 0.029524 by 2 LDB: Partitioning compute 109 with load 0.057180 by 3 LDB: Partitioning compute 718 with load 0.078259 by 4 LDB: Partitioning compute 732 with load 0.030862 by 2 LDB: Partitioning compute 117 with load 0.050972 by 3 LDB: Partitioning compute 894 with load 0.073728 by 4 LDB: Partitioning compute 908 with load 0.028962 by 2 LDB: Partitioning compute 112 with load 0.057118 by 3 LDB: Partitioning compute 784 with load 0.075402 by 4 LDB: Partitioning compute 798 with load 0.029799 by 2 LDB: Partitioning compute 130 with load 0.045426 by 2 LDB: Partitioning compute 1180 with load 0.073691 by 4 LDB: Partitioning compute 134 with load 0.054326 by 3 LDB: Partitioning compute 1268 with load 0.078024 by 4 LDB: Partitioning compute 151 with load 0.047149 by 3 LDB: Partitioning compute 1642 with load 0.073689 by 4 LDB: Partitioning compute 1656 with load 0.029187 by 2 LDB: Partitioning compute 90 with load 0.050883 by 3 LDB: Partitioning compute 300 with load 0.071052 by 4 LDB: Partitioning compute 314 with load 0.024946 by 2 LDB: Partitioning compute 87 with load 0.046749 by 2 LDB: Partitioning compute 234 with load 0.071173 by 4 LDB: Partitioning compute 95 with load 0.049566 by 3 LDB: Partitioning compute 410 with load 0.080506 by 4 LDB: Partitioning compute 424 with load 0.027312 by 2 LDB: Partitioning compute 145 with load 0.046092 by 2 LDB: Partitioning compute 1510 with load 0.078948 by 4 LDB: Partitioning compute 1524 with load 0.026609 by 2 LDB: Partitioning compute 116 with load 0.048795 by 3 LDB: Partitioning compute 872 with load 0.080889 by 4 LDB: Partitioning compute 876 with load 0.023594 by 2 LDB: Partitioning compute 886 with load 0.029583 by 2 LDB: Partitioning compute 99 with load 0.052654 by 3 LDB: Partitioning compute 498 with load 0.072274 by 4 LDB: Partitioning compute 512 with load 0.026457 by 2 LDB: Partitioning compute 137 with load 0.047176 by 3 LDB: Partitioning compute 1334 with load 0.071267 by 4 LDB: Partitioning compute 1348 with load 0.024393 by 2 LDB: Partitioning compute 139 with load 0.050714 by 3 LDB: Partitioning compute 1378 with load 0.068634 by 3 LDB: Partitioning compute 104 with load 0.051538 by 3 LDB: Partitioning compute 608 with load 0.080726 by 4 LDB: Partitioning compute 622 with load 0.027857 by 2 LDB: Partitioning compute 158 with load 0.057955 by 3 LDB: Partitioning compute 1796 with load 0.085001 by 4 LDB: Partitioning compute 1800 with load 0.027108 by 2 LDB: Partitioning compute 1810 with load 0.032858 by 2 LDB: Partitioning compute 113 with load 0.052204 by 3 LDB: Partitioning compute 806 with load 0.085688 by 4 LDB: Partitioning compute 820 with load 0.034051 by 2 LDB: Partitioning compute 102 with load 0.048503 by 3 LDB: Partitioning compute 564 with load 0.073215 by 4 LDB: Partitioning compute 578 with load 0.027874 by 2 LDB: Partitioning compute 92 with load 0.063460 by 3 LDB: Partitioning compute 344 with load 0.093796 by 4 LDB: Partitioning compute 348 with load 0.026012 by 2 LDB: Partitioning compute 358 with load 0.029594 by 2 LDB: Partitioning compute 123 with load 0.054899 by 3 LDB: Partitioning compute 1026 with load 0.075021 by 4 LDB: Partitioning compute 1030 with load 0.024261 by 2 LDB: Partitioning compute 1040 with load 0.028358 by 2 LDB: Partitioning compute 166 with load 0.052700 by 3 LDB: Partitioning compute 1972 with load 0.074957 by 4 LDB: Partitioning compute 1986 with load 0.026404 by 2 LDB: Partitioning compute 128 with load 0.039132 by 2 LDB: Partitioning compute 1136 with load 0.065606 by 3 LDB: Partitioning compute 144 with load 0.052679 by 3 LDB: Partitioning compute 1488 with load 0.078865 by 4 LDB: Partitioning compute 1502 with load 0.033381 by 2 LDB: Partitioning compute 138 with load 0.052841 by 3 LDB: Partitioning compute 1356 with load 0.076266 by 4 LDB: Partitioning compute 1370 with load 0.025615 by 2 LDB: Partitioning compute 165 with load 0.060004 by 3 LDB: Partitioning compute 1950 with load 0.088123 by 4 LDB: Partitioning compute 1954 with load 0.024414 by 2 LDB: Partitioning compute 1964 with load 0.030369 by 2 LDB: Partitioning compute 111 with load 0.051430 by 3 LDB: Partitioning compute 762 with load 0.074552 by 4 LDB: Partitioning compute 776 with load 0.027040 by 2 LDB: Partitioning compute 89 with load 0.044997 by 2 LDB: Partitioning compute 278 with load 0.069121 by 3 LDB: Partitioning compute 292 with load 0.024918 by 2 LDB: Partitioning compute 124 with load 0.054061 by 3 LDB: Partitioning compute 1048 with load 0.080858 by 4 LDB: Partitioning compute 1052 with load 0.026872 by 2 LDB: Partitioning compute 1062 with load 0.025986 by 2 LDB: Partitioning compute 160 with load 0.047508 by 3 LDB: Partitioning compute 1840 with load 0.064651 by 3 LDB: Partitioning compute 1854 with load 0.030945 by 2 LDB: Partitioning compute 110 with load 0.052730 by 3 LDB: Partitioning compute 740 with load 0.076167 by 4 LDB: Partitioning compute 754 with load 0.030648 by 2 LDB: Partitioning compute 105 with load 0.052449 by 3 LDB: Partitioning compute 630 with load 0.081666 by 4 LDB: Partitioning compute 634 with load 0.025839 by 2 LDB: Partitioning compute 644 with load 0.031996 by 2 LDB: Partitioning compute 131 with load 0.055786 by 3 LDB: Partitioning compute 1202 with load 0.073512 by 4 LDB: Partitioning compute 1216 with load 0.028126 by 2 LDB: Partitioning compute 125 with load 0.047257 by 3 LDB: Partitioning compute 1070 with load 0.076869 by 4 LDB: Partitioning compute 1084 with load 0.028452 by 2 LDB: Partitioning compute 164 with load 0.050243 by 3 LDB: Partitioning compute 1928 with load 0.082476 by 4 LDB: Partitioning compute 1932 with load 0.027504 by 2 LDB: Partitioning compute 1942 with load 0.034460 by 2 LDB: Partitioning compute 126 with load 0.055296 by 3 LDB: Partitioning compute 1092 with load 0.080497 by 4 LDB: Partitioning compute 118 with load 0.049549 by 3 LDB: Partitioning compute 916 with load 0.077473 by 4 LDB: Partitioning compute 930 with load 0.027107 by 2 LDB: Partitioning compute 167 with load 0.046867 by 2 LDB: Partitioning compute 1994 with load 0.071177 by 4 LDB: Partitioning compute 2008 with load 0.029289 by 2 LDB: Partitioning compute 85 with load 0.056051 by 3 LDB: Partitioning compute 190 with load 0.085744 by 4 LDB: Partitioning compute 194 with load 0.026774 by 2 LDB: Partitioning compute 204 with load 0.030221 by 2 LDB: Partitioning compute 150 with load 0.049927 by 3 LDB: Partitioning compute 1620 with load 0.067487 by 3 LDB: Partitioning compute 1624 with load 0.024664 by 2 LDB: Partitioning compute 1634 with load 0.027437 by 2 LDB: Partitioning compute 155 with load 0.046255 by 2 LDB: Partitioning compute 1730 with load 0.066736 by 3 LDB: Partitioning compute 1744 with load 0.030232 by 2 LDB: Partitioning compute 153 with load 0.053180 by 3 LDB: Partitioning compute 1686 with load 0.085819 by 4 LDB: Partitioning compute 1700 with load 0.036317 by 2 LDB: Partitioning compute 146 with load 0.053613 by 3 LDB: Partitioning compute 1532 with load 0.063883 by 3 LDB: Partitioning compute 1546 with load 0.024813 by 2 LDB: Partitioning compute 161 with load 0.053705 by 3 LDB: Partitioning compute 1862 with load 0.076728 by 4 LDB: Partitioning compute 1866 with load 0.026143 by 2 LDB: Partitioning compute 1876 with load 0.030455 by 2 LDB: Partitioning compute 97 with load 0.048975 by 3 LDB: Partitioning compute 454 with load 0.071236 by 4 LDB: Partitioning compute 132 with load 0.051542 by 3 LDB: Partitioning compute 1224 with load 0.080630 by 4 LDB: Partitioning compute 1238 with load 0.029140 by 2 LDB: Partitioning compute 129 with load 0.058034 by 3 LDB: Partitioning compute 1158 with load 0.085390 by 4 LDB: Partitioning compute 1162 with load 0.024565 by 2 LDB: Partitioning compute 1172 with load 0.026927 by 2 LDB: Partitioning compute 141 with load 0.053231 by 3 LDB: Partitioning compute 1422 with load 0.088243 by 4 LDB: Partitioning compute 1426 with load 0.027571 by 2 LDB: Partitioning compute 1436 with load 0.026682 by 2 LDB: Partitioning compute 142 with load 0.053119 by 3 LDB: Partitioning compute 1444 with load 0.071949 by 4 LDB: Partitioning compute 106 with load 0.047992 by 3 LDB: Partitioning compute 652 with load 0.071952 by 4 LDB: Partitioning compute 666 with load 0.029016 by 2 LDB: Partitioning compute 162 with load 0.048988 by 3 LDB: Partitioning compute 1884 with load 0.068075 by 3 LDB: Partitioning compute 1888 with load 0.023890 by 2 LDB: Partitioning compute 1898 with load 0.026849 by 2 LDB: Partitioning compute 108 with load 0.058973 by 3 LDB: Partitioning compute 696 with load 0.090986 by 4 LDB: Partitioning compute 700 with load 0.024444 by 2 LDB: Partitioning compute 710 with load 0.034871 by 2 LDB: Partitioning compute 98 with load 0.046680 by 2 LDB: Partitioning compute 476 with load 0.072226 by 4 LDB: Partitioning compute 84 with load 0.049237 by 3 LDB: Partitioning compute 168 with load 0.079187 by 4 LDB: Partitioning compute 182 with load 0.025614 by 2 LDB: Partitioning compute 86 with load 0.057946 by 3 LDB: Partitioning compute 212 with load 0.082989 by 4 LDB: Partitioning compute 216 with load 0.028023 by 2 LDB: Partitioning compute 226 with load 0.026168 by 2 LDB: Partitioning compute 147 with load 0.060399 by 3 LDB: Partitioning compute 1554 with load 0.082304 by 4 LDB: Partitioning compute 1568 with load 0.033629 by 2 LDB: Partitioning compute 120 with load 0.053125 by 3 LDB: Partitioning compute 960 with load 0.075845 by 4 LDB: Partitioning compute 974 with load 0.032556 by 2 LDB: Partitioning compute 115 with load 0.051702 by 3 LDB: Partitioning compute 850 with load 0.067963 by 3 LDB: Partitioning compute 854 with load 0.024666 by 2 LDB: Partitioning compute 864 with load 0.030071 by 2 LDB: Partitioning compute 94 with load 0.047790 by 3 LDB: Partitioning compute 388 with load 0.067547 by 3 LDB: Partitioning compute 402 with load 0.025675 by 2 LDB: Partitioning compute 133 with load 0.048135 by 3 LDB: Partitioning compute 1246 with load 0.085016 by 4 LDB: Partitioning compute 140 with load 0.041229 by 2 LDB: Partitioning compute 1400 with load 0.066875 by 3 LDB: Partitioning compute 121 with load 0.046706 by 2 LDB: Partitioning compute 982 with load 0.076968 by 4 LDB: Partitioning compute 986 with load 0.025165 by 2 LDB: Partitioning compute 996 with load 0.030020 by 2 LDB: Partitioning compute 93 with load 0.059039 by 3 LDB: Partitioning compute 366 with load 0.082830 by 4 LDB: Partitioning compute 370 with load 0.025004 by 2 LDB: Partitioning compute 380 with load 0.027381 by 2 LDB: Partitioning compute 114 with load 0.049242 by 3 LDB: Partitioning compute 828 with load 0.071535 by 4 LDB: Partitioning compute 842 with load 0.030006 by 2 LDB: Partitioning compute 154 with load 0.038503 by 2 LDB: Partitioning compute 1708 with load 0.064325 by 3 LDB: Partitioning compute 1712 with load 0.024843 by 2 LDB: Partitioning compute 1722 with load 0.027543 by 2 LDB: Partitioning compute 156 with load 0.042154 by 2 LDB: Partitioning compute 1752 with load 0.071039 by 4 LDB: Partitioning compute 1766 with load 0.027167 by 2 LDB: Partitioning compute 119 with load 0.053624 by 3 LDB: Partitioning compute 938 with load 0.074790 by 4 LDB: Partitioning compute 942 with load 0.024010 by 2 LDB: Partitioning compute 952 with load 0.027640 by 2 LDB: Partitioning compute 163 with load 0.045076 by 2 LDB: Partitioning compute 1906 with load 0.068759 by 3 LDB: Partitioning compute 1920 with load 0.028264 by 2 LDB: Partitioning compute 127 with load 0.057554 by 3 LDB: Partitioning compute 1114 with load 0.069982 by 3 LDB: Partitioning compute 1118 with load 0.025506 by 2 LDB: Partitioning compute 1128 with load 0.026014 by 2 LDB: Partitioning compute 149 with load 0.057941 by 3 LDB: Partitioning compute 1598 with load 0.086235 by 4 LDB: Partitioning compute 1612 with load 0.033216 by 2 LDB: Partitioning compute 135 with load 0.051454 by 3 LDB: Partitioning compute 1290 with load 0.074948 by 4 LDB: Partitioning compute 1304 with load 0.026005 by 2 LDB: Partitioning compute 100 with load 0.053762 by 3 LDB: Partitioning compute 520 with load 0.085562 by 4 LDB: Partitioning compute 534 with load 0.025674 by 2 LDB: Increased migratable compute count from 2352 to 2844 LDB: Largest unpartitionable compute is 0.015500 LDB: ============== END OF LOAD BALANCING =============== 2.34508 LDB: =============== DONE WITH MIGRATION ================ 2.35149 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0124937 s/step 0.0723017 days/ns 3327.27 MB memory LDB: ============= START OF LOAD BALANCING ============== 2.45288 LDB: ============== END OF LOAD BALANCING =============== 2.45302 LDB: =============== DONE WITH MIGRATION ================ 2.45459 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.85453 LDB: Largest compute 145 load 0.026067 is 11.1% of average load 0.233790 LDB: Average compute 0.007993 is 3.4% of average load 0.233790 LDB: TIME 2.8567 LOAD: AVG 0.23379 MAX 0.398895 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3327.27 MB LDB: TIME 2.86605 LOAD: AVG 0.23379 MAX 0.280528 PROXIES: TOTAL 1018 MAXPE 20 MAXPATCH 16 TorusLB MEM: 3327.27 MB LDB: ============== END OF LOAD BALANCING =============== 2.87354 LDB: =============== DONE WITH MIGRATION ================ 2.87869 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0125017 s/step 0.072348 days/ns 3339.27 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.26547 LDB: Largest compute 3032 load 0.035755 is 12.0% of average load 0.298520 LDB: Average compute 0.010359 is 3.5% of average load 0.298520 LDB: TIME 3.26766 LOAD: AVG 0.29852 MAX 0.380073 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3345.27 MB LDB: TIME 3.26879 LOAD: AVG 0.29852 MAX 0.380073 PROXIES: TOTAL 1018 MAXPE 20 MAXPATCH 16 RefineTorusLB MEM: 3345.27 MB LDB: TIME 3.31567 LOAD: AVG 0.29852 MAX 0.31494 PROXIES: TOTAL 1172 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3345.27 MB LDB: ============== END OF LOAD BALANCING =============== 3.31956 LDB: =============== DONE WITH MIGRATION ================ 3.32309 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0096557 s/step 0.0558779 days/ns 3363.27 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.69908 LDB: Largest compute 155 load 0.036091 is 11.8% of average load 0.306957 LDB: Average compute 0.010450 is 3.4% of average load 0.306957 LDB: TIME 3.70206 LOAD: AVG 0.306957 MAX 0.356697 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3387.27 MB LDB: TIME 3.70346 LOAD: AVG 0.306957 MAX 0.356697 PROXIES: TOTAL 1172 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3387.27 MB LDB: TIME 3.7183 LOAD: AVG 0.306957 MAX 0.323743 PROXIES: TOTAL 1151 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3387.27 MB LDB: ============== END OF LOAD BALANCING =============== 3.7207 LDB: =============== DONE WITH MIGRATION ================ 3.72362 Info: useSync: 1 useProxySync: 0 Info: Benchmark time: 128 CPUs 0.00926973 s/step 0.0536442 days/ns 3387.27 MB memory Info: Benchmark time: 128 CPUs 0.00873773 s/step 0.0505655 days/ns 3393.27 MB memory Info: Benchmark time: 128 CPUs 0.00860683 s/step 0.049808 days/ns 3393.27 MB memory PRESSURE: 42475500 27.2339 -251.102 319.785 -251.102 -310.184 -37.4251 319.785 -37.4251 -142.972 GPRESSURE: 42475500 158.697 -335.213 244.844 -395.499 -233.349 -4.785 206.01 48.0742 -297.425 PRESSAVG: 42475500 7.8403 -12.2154 24.375 -12.2154 -57.6726 -12.8755 24.375 -12.8755 27.6666 GPRESSAVG: 42475500 8.07559 -16.1773 24.8929 -10.5403 -57.107 -12.5902 22.2109 -12.6743 25.3679 TIMING: 42475500 CPU: 4.88778, 0.00968372/step Wall: 4.88778, 0.00968372/step, 20.2403 hours remaining, 3393.273438 MB of memory in use. ENERGY: 42475500 1842.5638 10229.0048 6845.9142 92.8347 -67880.5464 -585.0261 0.0000 0.0000 21729.6354 -27725.6196 307.1199 -49455.2550 -27550.4028 309.3961 -141.9740 -124.0258 310906.0393 -7.3886 -7.8878 PRESSURE: 42476000 -283.518 292.236 179.949 292.236 -240.405 56.3342 179.949 56.3342 136.127 GPRESSURE: 42476000 -224.026 249.438 200.917 184.563 -133.881 -134.415 398.404 88.4427 140.134 PRESSAVG: 42476000 11.0553 7.89439 -10.9278 7.89439 24.3231 -24.8528 -10.9278 -24.8528 11.9579 GPRESSAVG: 42476000 11.8452 8.2572 -11.4195 6.50302 25.0645 -24.6577 -7.18801 -27.2757 12.3962 TIMING: 42476000 CPU: 9.19878, 0.00862199/step Wall: 9.19878, 0.00862199/step, 18.02 hours remaining, 3411.273438 MB of memory in use. ENERGY: 42476000 1875.5651 10307.3519 6864.9955 77.3640 -68042.7840 -616.3714 0.0000 0.0000 22051.8982 -27481.9808 311.6746 -49533.8790 -27306.7503 308.7394 -129.2653 -72.5910 311085.9578 15.7788 16.4353 PRESSURE: 42476500 112.957 138.957 132.881 138.957 225.133 -153.2 132.881 -153.2 212.421 GPRESSURE: 42476500 285.266 170.871 228.745 223.17 148.48 -147.914 123.87 -269.472 209.073 PRESSAVG: 42476500 -21.1272 33.5714 56.5354 33.5714 -1.99555 -20.1514 56.5354 -20.1514 -2.64092 GPRESSAVG: 42476500 -21.0106 33.7761 55.437 33.7288 0.304678 -19.4089 55.9533 -19.2296 -2.67198 TIMING: 42476500 CPU: 13.5518, 0.00870596/step Wall: 13.5518, 0.00870596/step, 18.1942 hours remaining, 3411.273438 MB of memory in use. ENERGY: 42476500 1906.0326 10318.7460 6848.3052 81.5878 -67855.1941 -563.0073 0.0000 0.0000 21709.9838 -27553.5460 306.8421 -49263.5297 -27382.0809 309.5056 183.5036 214.2730 311269.5045 -8.5879 -7.7926 LDB: ============= START OF LOAD BALANCING ============== 17.2924 LDB: ============== END OF LOAD BALANCING =============== 17.2926 LDB: =============== DONE WITH MIGRATION ================ 17.2943 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17.6424 LDB: Largest compute 130 load 0.039213 is 13.1% of average load 0.298653 LDB: Average compute 0.010193 is 3.4% of average load 0.298653 LDB: TIME 17.6447 LOAD: AVG 0.298653 MAX 0.33267 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3411.27 MB LDB: TIME 17.6469 LOAD: AVG 0.298653 MAX 0.33267 PROXIES: TOTAL 1151 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3411.27 MB LDB: TIME 17.6521 LOAD: AVG 0.298653 MAX 0.314842 PROXIES: TOTAL 1145 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3411.27 MB LDB: ============== END OF LOAD BALANCING =============== 17.6541 LDB: =============== DONE WITH MIGRATION ================ 17.656 Info: useSync: 1 useProxySync: 0 PRESSURE: 42477000 -277.47 -222.425 334.416 -222.425 -314.886 -101.676 334.416 -101.676 64.2671 GPRESSURE: 42477000 -195.622 -248.386 347.447 -138.577 -227.655 -203.029 271.173 -81.312 17.4244 PRESSAVG: 42477000 -34.1057 -6.74 -31.134 -6.74 15.3075 -21.9508 -31.134 -21.9508 3.40585 GPRESSAVG: 42477000 -33.7555 -4.87291 -28.0497 -6.82081 14.0081 -23.2671 -32.1252 -24.0933 1.62747 TIMING: 42477000 CPU: 17.9311, 0.00875872/step Wall: 17.9311, 0.00875872/step, 18.3033 hours remaining, 3411.273438 MB of memory in use. ENERGY: 42477000 1870.2671 10230.6190 6806.7881 81.5243 -67532.9032 -886.1910 0.0000 0.0000 21854.5747 -27575.3211 308.8857 -49429.8958 -27412.8457 308.9413 -176.0294 -135.2843 310756.0217 -5.1308 -6.0400 PRESSURE: 42477500 -383.37 200.216 -448.098 200.216 -140.913 297.494 -448.098 297.494 177.335 GPRESSURE: 42477500 -164.079 151.962 -478.699 314.516 -164.975 114.874 -564.278 161.777 -3.70501 PRESSAVG: 42477500 -2.48278 -6.98593 -60.8291 -6.98593 13.7452 -19.9988 -60.8291 -19.9988 1.20709 GPRESSAVG: 42477500 -1.14032 -7.68597 -59.339 -4.31331 13.1299 -18.623 -59.2351 -20.7894 1.80049 TIMING: 42477500 CPU: 22.2345, 0.00860679/step Wall: 22.2345, 0.00860679/step, 17.9846 hours remaining, 3411.273438 MB of memory in use. ENERGY: 42477500 1869.3183 10311.1717 6861.6969 84.0153 -67769.8034 -654.1466 0.0000 0.0000 21786.0249 -27511.7229 307.9169 -49297.7478 -27342.7580 309.7396 -115.6490 -110.9195 310301.5313 4.1565 4.5967 PRESSURE: 42478000 -78.5504 44.6538 -110.858 44.6538 358.1 43.7277 -110.858 43.7277 72.6866 GPRESSURE: 42478000 60.4457 49.9684 -55.1306 76.706 327.401 100.768 75.2881 12.0178 56.6002 PRESSAVG: 42478000 31.7335 -4.28444 34.956 -4.28444 -37.5332 -34.8685 34.956 -34.8685 25.819 GPRESSAVG: 42478000 31.9597 -5.74671 36.8905 -3.05496 -37.5928 -34.4884 34.8269 -34.8375 26.4831 TIMING: 42478000 CPU: 26.5417, 0.00861434/step Wall: 26.5417, 0.00861434/step, 17.9992 hours remaining, 3411.273438 MB of memory in use. ENERGY: 42478000 1860.6748 10260.7036 6850.1334 80.3143 -67840.8176 -626.4416 0.0000 0.0000 22018.1724 -27397.2606 311.1980 -49415.4330 -27214.2508 308.7836 117.4121 148.1491 310773.0712 6.6731 6.9500 LDB: ============= START OF LOAD BALANCING ============== 31.1245 LDB: ============== END OF LOAD BALANCING =============== 31.1246 LDB: =============== DONE WITH MIGRATION ================ 31.1264 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31.4708 LDB: Largest compute 2942 load 0.037295 is 12.4% of average load 0.300675 LDB: Average compute 0.010217 is 3.4% of average load 0.300675 LDB: TIME 31.4739 LOAD: AVG 0.300675 MAX 0.327716 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3411.27 MB LDB: TIME 31.4755 LOAD: AVG 0.300675 MAX 0.327716 PROXIES: TOTAL 1145 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3411.27 MB LDB: TIME 31.4791 LOAD: AVG 0.300675 MAX 0.316959 PROXIES: TOTAL 1145 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3411.27 MB LDB: ============== END OF LOAD BALANCING =============== 31.4811 LDB: =============== DONE WITH MIGRATION ================ 31.4839 Info: useSync: 1 useProxySync: 0 PRESSURE: 42478500 -394.63 96.0816 141.414 96.0816 -81.834 -188.66 141.414 -188.66 116.291 GPRESSURE: 42478500 -303.129 -215.006 150.85 199.87 -149.781 -172.709 214.965 -169.025 125.172 PRESSAVG: 42478500 -1.46767 1.8938 -52.8991 1.8938 -5.31655 -73.3643 -52.8991 -73.3643 -19.4874 GPRESSAVG: 42478500 -1.62803 0.163613 -52.3166 0.111485 -3.50288 -74.559 -52.9249 -75.158 -19.8321 TIMING: 42478500 CPU: 30.8808, 0.00867832/step Wall: 30.8808, 0.00867832/step, 18.1317 hours remaining, 3411.273438 MB of memory in use. ENERGY: 42478500 1837.1164 10367.2628 6814.5090 88.9605 -67671.7488 -686.3330 0.0000 0.0000 21896.2304 -27354.0026 309.4745 -49250.2330 -27179.2703 310.1909 -120.0577 -109.2460 311465.8352 -8.7572 -8.3210 PRESSURE: 42479000 -174.706 368.505 79.4207 368.505 59.8407 -33.7057 79.4207 -33.7057 -255.2 GPRESSURE: 42479000 -216.187 341.683 -6.70474 387.905 63.9676 -68.7666 122.266 129.594 -173.69 PRESSAVG: 42479000 20.8057 -17.7116 1.20518 -17.7116 -12.6838 -42.0469 1.20518 -42.0469 12.0773 GPRESSAVG: 42479000 20.7891 -15.8422 0.162356 -18.3805 -12.3997 -39.0186 1.90458 -43.3222 12.5296 TIMING: 42479000 CPU: 35.1998, 0.00863791/step Wall: 35.1998, 0.0086379/step, 18.046 hours remaining, 3411.273438 MB of memory in use. ENERGY: 42479000 1854.2370 10314.2665 6851.6797 81.5751 -68042.7298 -439.3951 0.0000 0.0000 21704.5079 -27675.8587 306.7647 -49380.3667 -27511.5438 309.3940 -123.3551 -108.6366 309990.6004 6.7331 6.9730 PRESSURE: 42479500 -492.307 38.5031 300.537 38.5031 -121.059 -47.3138 300.537 -47.3138 298.075 GPRESSURE: 42479500 -312.448 -172.128 179.204 -98.1701 -135.42 -1.13822 267.356 -5.60562 267.567 PRESSAVG: 42479500 38.5793 5.12436 76.1788 5.12436 -25.3424 -7.68064 76.1788 -7.68064 3.27402 GPRESSAVG: 42479500 37.3309 5.72701 77.6217 2.89292 -25.1467 -8.45278 77.4007 -7.34389 4.43439 TIMING: 42479500 CPU: 39.4925, 0.0085855/step Wall: 39.4925, 0.0085855/step, 17.9354 hours remaining, 3411.273438 MB of memory in use. ENERGY: 42479500 1893.2009 10408.2496 6863.7031 89.3734 -68004.3802 -409.6403 0.0000 0.0000 21854.2478 -27305.2457 308.8811 -49159.4935 -27141.3207 309.4860 -105.0967 -60.1004 310487.0343 5.5036 5.5395 LDB: ============= START OF LOAD BALANCING ============== 44.9635 LDB: ============== END OF LOAD BALANCING =============== 44.9637 LDB: =============== DONE WITH MIGRATION ================ 44.9647 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45.3093 LDB: Largest compute 167 load 0.037235 is 12.4% of average load 0.299956 LDB: Average compute 0.010197 is 3.4% of average load 0.299956 LDB: TIME 45.3116 LOAD: AVG 0.299956 MAX 0.336666 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3411.27 MB LDB: TIME 45.3131 LOAD: AVG 0.299956 MAX 0.336666 PROXIES: TOTAL 1145 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3411.27 MB LDB: TIME 45.3184 LOAD: AVG 0.299956 MAX 0.316343 PROXIES: TOTAL 1142 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3411.27 MB LDB: ============== END OF LOAD BALANCING =============== 45.3203 LDB: =============== DONE WITH MIGRATION ================ 45.3229 Info: useSync: 1 useProxySync: 0 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 42480000 WRITING COORDINATES TO RESTART FILE AT STEP 42480000 FINISHED WRITING RESTART COORDINATES The last position output (seq=42480000) takes 0.049 seconds, 3598.184 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 42480000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=42480000) takes 0.002 seconds, 3598.184 MB of memory in use PRESSURE: 42480000 34.8448 87.8924 417.655 87.8924 48.437 131.634 417.655 131.634 61.7524 GPRESSURE: 42480000 113.306 59.3086 281.71 238.721 60.5109 250.918 311.159 102.333 11.1739 PRESSAVG: 42480000 28.0921 26.7504 5.51716 26.7504 -5.90514 20.4145 5.51716 20.4145 12.2288 GPRESSAVG: 42480000 25.1674 25.7663 4.88647 27.0352 -3.15375 19.75 4.69577 20.0981 11.0664 TIMING: 42480000 CPU: 43.9184, 0.00885174/step Wall: 43.9184, 0.00885174/step, 18.4903 hours remaining, 3598.183594 MB of memory 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 1820.1193 10450.1703 6861.9840 96.6736 -67782.8177 -589.7690 0.0000 0.0000 21909.0900 -27234.5495 309.6562 -49143.6395 -27069.9780 310.2755 48.3448 61.6637 311349.2625 11.4719 11.0267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42480000 PRESSURE: 42480500 299.827 -282.49 -280.864 -282.49 135.63 -50.5545 -280.864 -50.5545 62.0713 GPRESSURE: 42480500 382.842 -249.436 -410.762 -197.518 58.4664 -39.0831 -159.037 179.834 146.52 PRESSAVG: 42480500 68.4 66.6944 28.3437 66.6944 -39.7409 8.61823 28.3437 8.61823 -1.21894 GPRESSAVG: 42480500 68.7437 65.4064 28.6254 68.1106 -39.7567 9.31928 25.796 10.4825 -0.569148 TIMING: 42480500 CPU: 48.2059, 0.00857492/step Wall: 48.2059, 0.00857492/step, 17.9109 hours remaining, 3598.183594 MB of memory in use. ENERGY: 42480500 1873.4736 10428.2035 6839.5491 94.4335 -67916.6149 -588.1104 0.0000 0.0000 21984.8537 -27284.2118 310.7271 -49269.0655 -27113.9999 310.1814 165.8428 195.9426 309891.9435 9.1467 9.4726 PRESSURE: 42481000 555.53 82.616 -5.09822 82.616 53.4898 23.8801 -5.09822 23.8801 -175.092 GPRESSURE: 42481000 538.886 207.347 -109.58 -52.1971 184.506 202.583 10.6488 -80.3875 -183.206 PRESSAVG: 42481000 24.0323 44.0661 -24.0198 44.0661 -63.1507 -45.2005 -24.0198 -45.2005 25.3971 GPRESSAVG: 42481000 24.5261 45.2557 -24.4243 43.0651 -64.4723 -45.717 -23.22 -45.8036 26.3479 TIMING: 42481000 CPU: 52.5011, 0.00859036/step Wall: 52.5011, 0.00859036/step, 17.9419 hours remaining, 3598.183594 MB of memory in use. ENERGY: 42481000 1906.6995 10408.4682 6854.0030 90.1840 -67886.3641 -511.3630 0.0000 0.0000 21858.5952 -27279.7773 308.9426 -49138.3724 -27118.1200 310.4954 144.6427 180.0621 310550.3815 -4.5738 -4.5328 PRESSURE: 42481500 118.899 14.5139 -68.875 14.5139 480.144 320.937 -68.875 320.937 380.764 GPRESSURE: 42481500 376.004 -90.7056 -151.153 55.2884 411.336 379.649 -143.012 217.168 261.598 PRESSAVG: 42481500 21.0791 -83.9475 -1.98526 -83.9475 -13.5311 54.4112 -1.98526 54.4112 -4.31825 GPRESSAVG: 42481500 21.6977 -83.0085 -1.74433 -85.2371 -12.8532 54.4736 -3.47669 56.0309 -4.48406 TIMING: 42481500 CPU: 56.8229, 0.00864368/step Wall: 56.8229, 0.00864368/step, 18.0521 hours remaining, 3598.183594 MB of memory in use. ENERGY: 42481500 1857.9904 10204.9499 6840.9115 85.3004 -67722.6393 -573.3928 0.0000 0.0000 22032.1725 -27274.7074 311.3959 -49306.8799 -27100.1745 310.5167 326.6021 349.6461 310863.1820 1.0766 1.4535 LDB: ============= START OF LOAD BALANCING ============== 58.7956 LDB: ============== END OF LOAD BALANCING =============== 58.7958 LDB: =============== DONE WITH MIGRATION ================ 58.7967 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59.1376 LDB: Largest compute 167 load 0.037540 is 12.5% of average load 0.299460 LDB: Average compute 0.010206 is 3.4% of average load 0.299460 LDB: TIME 59.14 LOAD: AVG 0.29946 MAX 0.328142 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3598.18 MB LDB: TIME 59.1425 LOAD: AVG 0.29946 MAX 0.328142 PROXIES: TOTAL 1142 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3598.18 MB LDB: TIME 59.146 LOAD: AVG 0.29946 MAX 0.315884 PROXIES: TOTAL 1137 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3598.18 MB LDB: ============== END OF LOAD BALANCING =============== 59.1481 LDB: =============== DONE WITH MIGRATION ================ 59.1509 Info: useSync: 1 useProxySync: 0 PRESSURE: 42482000 -385.935 -84.1407 -30.6768 -84.1407 78.6034 -242.007 -30.6768 -242.007 -488.442 GPRESSURE: 42482000 -135.549 152.374 41.004 48.4514 -133.32 -173.167 -102.264 -234.376 -419.174 PRESSAVG: 42482000 -8.46765 -11.3716 -38.9445 -11.3716 -11.4566 -56.0798 -38.9445 -56.0798 -5.06859 GPRESSAVG: 42482000 -10.3652 -11.1172 -41.2242 -11.7506 -11.3627 -57.3058 -38.7769 -57.0959 -4.7361 TIMING: 42482000 CPU: 61.1548, 0.00866383/step Wall: 61.1548, 0.00866383/step, 18.093 hours remaining, 3598.183594 MB of memory in use. ENERGY: 42482000 1888.5974 10238.0121 6875.9047 70.5446 -67977.8138 -418.7042 0.0000 0.0000 22024.5383 -27298.9209 311.2880 -49323.4592 -27124.8429 309.7483 -265.2579 -229.3478 311894.4441 -8.3309 -8.8213 PRESSURE: 42482500 178.391 262.627 357.781 262.627 291.507 -69.1851 357.781 -69.1851 71.9736 GPRESSURE: 42482500 311.846 369.988 245.102 -33.1711 229.417 -131.487 288.428 -233.701 22.2269 PRESSAVG: 42482500 -21.4746 57.8338 -29.3182 57.8338 -8.60979 -49.6336 -29.3182 -49.6336 -1.61015 GPRESSAVG: 42482500 -19.3408 57.8805 -27.9978 56.3121 -8.82151 -49.7489 -29.3964 -48.2598 -1.4774 TIMING: 42482500 CPU: 65.4408, 0.008572/step Wall: 65.4408, 0.00857201/step, 17.9 hours remaining, 3598.183594 MB of memory in use. ENERGY: 42482500 1878.3777 10343.9541 6842.2134 73.2642 -67928.7694 -471.5412 0.0000 0.0000 22012.6724 -27249.8287 311.1202 -49262.5011 -27078.7300 310.5269 180.6238 187.8299 311106.3985 -10.5649 -9.8799 PRESSURE: 42483000 190.531 321.193 227.641 321.193 -465.401 -177.505 227.641 -177.505 66.4753 GPRESSURE: 42483000 281.045 319.69 119.911 274.812 -370.802 -236.032 45.6922 -283.946 -64.1103 PRESSAVG: 42483000 11.2559 -4.83776 21.1783 -4.83776 20.8137 -39.3237 21.1783 -39.3237 -1.65831 GPRESSAVG: 42483000 9.44765 -5.34732 21.524 -6.44502 21.0313 -41.0947 21.7244 -41.4933 0.198864 TIMING: 42483000 CPU: 69.7222, 0.00856284/step Wall: 69.7222, 0.00856284/step, 17.8797 hours remaining, 3598.183594 MB of memory in use. ENERGY: 42483000 1884.4447 10415.2358 6816.9580 89.6042 -68110.3108 -377.9982 0.0000 0.0000 21762.2817 -27519.7845 307.5813 -49282.0662 -27358.1784 310.2342 -69.4649 -51.2888 312885.5414 10.1371 10.2260 LDB: ============= START OF LOAD BALANCING ============== 72.5812 LDB: ============== END OF LOAD BALANCING =============== 72.5813 LDB: =============== DONE WITH MIGRATION ================ 72.5824 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72.9338 LDB: Largest compute 248 load 0.037607 is 12.4% of average load 0.302884 LDB: Average compute 0.010183 is 3.4% of average load 0.302884 LDB: TIME 72.9361 LOAD: AVG 0.302884 MAX 0.338986 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3598.18 MB LDB: TIME 72.9386 LOAD: AVG 0.302884 MAX 0.338986 PROXIES: TOTAL 1137 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3598.18 MB LDB: TIME 72.944 LOAD: AVG 0.302884 MAX 0.31952 PROXIES: TOTAL 1131 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3598.18 MB LDB: ============== END OF LOAD BALANCING =============== 72.9462 LDB: =============== DONE WITH MIGRATION ================ 72.9481 Info: useSync: 1 useProxySync: 0 PRESSURE: 42483500 91.1681 237.011 132.033 237.011 482.179 -120.594 132.033 -120.594 -211.712 GPRESSURE: 42483500 97.4624 234.686 112.198 321.748 555.229 -186.154 160.656 -206.987 -256.191 PRESSAVG: 42483500 -17.16 4.27018 -42.9627 4.27018 5.91233 -91.3122 -42.9627 -91.3122 -12.4471 GPRESSAVG: 42483500 -16.9449 4.57475 -42.0301 7.17962 5.48394 -90.0522 -42.1106 -93.7585 -11.986 TIMING: 42483500 CPU: 74.0323, 0.00862013/step Wall: 74.0323, 0.00862013/step, 17.9981 hours remaining, 3598.183594 MB of memory in use. ENERGY: 42483500 1950.5900 10330.5019 6875.6162 75.8061 -68230.4960 -281.9415 0.0000 0.0000 22059.3876 -27220.5358 311.7805 -49279.9234 -27047.8250 309.8187 120.5449 132.1667 310984.0248 -7.8983 -7.8157 PRESSURE: 42484000 327.795 -205.231 -655.975 -205.231 313.561 -186.124 -655.975 -186.124 555.83 GPRESSURE: 42484000 305.118 148.119 -392.838 -129.482 391.656 13.996 -630.417 -124.957 548.532 PRESSAVG: 42484000 -7.57171 22.4651 -65.1928 22.4651 81.3867 -29.1676 -65.1928 -29.1676 9.59931 GPRESSAVG: 42484000 -9.3457 22.3761 -67.2535 22.9322 82.1767 -30.2445 -63.0248 -28.7282 10.0503 TIMING: 42484000 CPU: 78.3384, 0.00861226/step Wall: 78.3384, 0.00861226/step, 17.9805 hours remaining, 3598.183594 MB of memory in use. ENERGY: 42484000 1899.5128 10254.2124 6848.6339 78.7415 -67955.7395 -427.0313 0.0000 0.0000 21842.9436 -27458.7266 308.7213 -49301.6702 -27285.7560 309.7271 399.0620 415.1020 310954.2289 27.8048 27.6271 PRESSURE: 42484500 -492.513 81.9961 -116.365 81.9961 -36.7991 277.517 -116.365 277.517 -557.335 GPRESSURE: 42484500 -460.959 42.8767 -161.707 -30.6187 -64.6446 165.494 -26.5157 246.425 -458.036 PRESSAVG: 42484500 -43.678 50.927 -12.2018 50.927 -18.6685 -41.6079 -12.2018 -41.6079 4.50949 GPRESSAVG: 42484500 -43.41 49.9917 -12.1816 48.8752 -19.5588 -41.9964 -13.7959 -41.5174 2.88572 TIMING: 42484500 CPU: 82.6173, 0.00855764/step Wall: 82.6173, 0.00855764/step, 17.8653 hours remaining, 3598.183594 MB of memory in use. ENERGY: 42484500 1862.6102 10292.4251 6898.3248 83.5073 -67777.2473 -771.8431 0.0000 0.0000 21968.8696 -27443.3534 310.5011 -49412.2229 -27276.4640 308.2572 -362.2160 -327.8797 312724.4189 -19.2790 -20.0277 LDB: ============= START OF LOAD BALANCING ============== 86.3224 LDB: ============== END OF LOAD BALANCING =============== 86.3225 LDB: =============== DONE WITH MIGRATION ================ 86.3237 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86.6784 LDB: Largest compute 130 load 0.040137 is 13.2% of average load 0.304513 LDB: Average compute 0.010229 is 3.4% of average load 0.304513 LDB: TIME 86.6809 LOAD: AVG 0.304513 MAX 0.331342 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3598.18 MB LDB: TIME 86.6833 LOAD: AVG 0.304513 MAX 0.331342 PROXIES: TOTAL 1131 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3598.18 MB LDB: TIME 86.6905 LOAD: AVG 0.304513 MAX 0.321183 PROXIES: TOTAL 1127 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3598.18 MB LDB: ============== END OF LOAD BALANCING =============== 86.6927 LDB: =============== DONE WITH MIGRATION ================ 86.695 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42485000 WRITING COORDINATES TO RESTART FILE AT STEP 42485000 FINISHED WRITING RESTART COORDINATES The last position output (seq=42485000) takes 0.121 seconds, 3628.449 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 42485000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=42485000) takes 0.003 seconds, 3628.449 MB of memory in use PRESSURE: 42485000 -722.933 -26.0801 45.1206 -26.0801 -209.549 -336.013 45.1206 -336.013 -470.713 GPRESSURE: 42485000 -650.534 57.8401 -3.97055 -170.013 -219.776 -312.47 -77.175 -110.646 -476.048 PRESSAVG: 42485000 -2.94988 -29.3735 18.5772 -29.3735 100.177 -41.0298 18.5772 -41.0298 -14.0171 GPRESSAVG: 42485000 -2.35745 -29.4711 17.4269 -28.8214 100.121 -41.3103 18.8057 -40.536 -15.2984 TIMING: 42485000 CPU: 87.0595, 0.00888445/step Wall: 87.0595, 0.00888445/step, 18.5463 hours remaining, 3628.449219 MB of memory 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 1855.1173 10262.5926 6814.8928 82.8479 -67773.8824 -638.2043 0.0000 0.0000 22077.2611 -27319.3751 312.0331 -49396.6362 -27146.2373 310.1630 -467.7318 -448.7861 310905.3963 27.7367 27.4884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42485000 PRESSURE: 42485500 -491.015 -269.306 53.4507 -269.306 -285.548 -129.634 53.4507 -129.634 -157.999 GPRESSURE: 42485500 -297.931 -121.476 -86.6612 -329.45 -373.813 -168.123 161.181 -149.049 -199.943 PRESSAVG: 42485500 -87.3297 -36.3925 8.63642 -36.3925 64.1718 6.80504 8.63642 6.80504 9.66865 GPRESSAVG: 42485500 -86.7138 -36.0285 7.03334 -36.0634 64.6757 8.66275 10.2101 5.50653 7.51991 TIMING: 42485500 CPU: 91.3643, 0.00860968/step Wall: 91.3643, 0.00860968/step, 17.9715 hours remaining, 3628.449219 MB of memory in use. ENERGY: 42485500 1858.4343 10286.1288 6847.6787 85.3011 -67944.9829 -613.3519 0.0000 0.0000 21952.6113 -27528.1807 310.2714 -49480.7920 -27361.9332 309.6772 -311.5206 -290.5626 311352.2635 -4.4964 -4.8394 PRESSURE: 42486000 -370.02 208.608 -155.773 208.608 -498.027 -141.493 -155.773 -141.493 -460.359 GPRESSURE: 42486000 -451.229 105.594 -162.806 200.087 -429.569 -244.807 -42.2405 -178.081 -449.913 PRESSAVG: 42486000 -2.04456 4.55716 -5.35808 4.55716 13.1934 -35.5671 -5.35808 -35.5671 13.0729 GPRESSAVG: 42486000 -3.45407 3.29574 -4.78769 3.80211 14.0314 -37.3791 -5.70471 -36.1932 13.7975 TIMING: 42486000 CPU: 95.6608, 0.00859294/step Wall: 95.6608, 0.00859294/step, 17.9354 hours remaining, 3628.449219 MB of memory in use. ENERGY: 42486000 1863.9632 10261.1994 6827.9459 88.5224 -67580.4109 -705.8361 0.0000 0.0000 21874.3204 -27370.2958 309.1648 -49244.6161 -27194.5015 309.3381 -442.8021 -443.5704 312455.3280 8.0739 8.1249 LDB: ============= START OF LOAD BALANCING ============== 100.229 LDB: ============== END OF LOAD BALANCING =============== 100.229 LDB: =============== DONE WITH MIGRATION ================ 100.231 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100.586 LDB: Largest compute 2942 load 0.040818 is 13.4% of average load 0.304969 LDB: Average compute 0.010189 is 3.3% of average load 0.304969 LDB: TIME 100.589 LOAD: AVG 0.304969 MAX 0.335134 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3628.45 MB LDB: TIME 100.591 LOAD: AVG 0.304969 MAX 0.335134 PROXIES: TOTAL 1127 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3628.45 MB LDB: TIME 100.596 LOAD: AVG 0.304969 MAX 0.321593 PROXIES: TOTAL 1128 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3628.45 MB LDB: ============== END OF LOAD BALANCING =============== 100.598 LDB: =============== DONE WITH MIGRATION ================ 100.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42486500 -247.788 99.0438 -169.18 99.0438 478.847 271.817 -169.18 271.817 24.9144 GPRESSURE: 42486500 -296.836 -41.9217 -100.443 187.062 485.578 411.872 -93.5371 411.013 132.646 PRESSAVG: 42486500 -62.5314 39.6403 13.183 39.6403 30.9854 -18.061 13.183 -18.061 35.945 GPRESSAVG: 42486500 -62.7527 37.2992 13.1844 39.7572 30.9376 -18.2721 11.7148 -17.0386 35.1525 TIMING: 42486500 CPU: 100.02, 0.00871872/step Wall: 100.02, 0.00871873/step, 18.1967 hours remaining, 3628.449219 MB of memory in use. ENERGY: 42486500 1844.8585 10447.8056 6860.6397 81.2247 -67639.5695 -536.8745 0.0000 0.0000 21892.5162 -27049.3994 309.4220 -48941.9156 -26881.3105 309.5722 85.3243 107.1296 311983.8246 1.4663 1.1125 PRESSURE: 42487000 42.5205 43.2879 105.534 43.2879 135.362 -274.626 105.534 -274.626 272.385 GPRESSURE: 42487000 -72.0332 77.7365 37.447 -54.5293 250.728 -135.588 63.3527 -119.646 330.107 PRESSAVG: 42487000 -0.816103 -28.3297 -0.744231 -28.3297 66.2228 22.1488 -0.744231 22.1488 4.41173 GPRESSAVG: 42487000 1.43237 -27.7353 -1.90996 -30.0276 65.7181 21.2952 1.6223 24.0169 3.26996 TIMING: 42487000 CPU: 104.35, 0.00865981/step Wall: 104.35, 0.00865981/step, 18.0725 hours remaining, 3628.449219 MB of memory in use. ENERGY: 42487000 1868.0159 10361.6734 6892.3495 96.2911 -67624.5207 -559.4635 0.0000 0.0000 22229.0063 -26736.6481 314.1778 -48965.6544 -26560.8820 311.6950 150.0892 169.6007 311889.9780 23.2728 23.4735 PRESSURE: 42487500 95.1503 -314.542 309.501 -314.542 30.7687 -17.1262 309.501 -17.1262 45.4806 GPRESSURE: 42487500 51.3414 -304.025 342.126 -390.976 -14.1141 -9.67724 141.083 -105.37 141.631 PRESSAVG: 42487500 2.10215 -8.59655 32.0457 -8.59655 3.21302 56.2159 32.0457 56.2159 -15.4633 GPRESSAVG: 42487500 2.59765 -7.45072 35.0403 -9.66207 3.21235 56.1705 31.6594 56.7179 -15.4434 TIMING: 42487500 CPU: 108.677, 0.00865313/step Wall: 108.677, 0.00865313/step, 18.0574 hours remaining, 3628.449219 MB of memory in use. ENERGY: 42487500 1826.1371 10318.1836 6900.2185 87.0315 -67823.2249 -519.6818 0.0000 0.0000 22021.7807 -27189.5555 311.2490 -49211.3361 -27015.4321 311.8490 57.1332 59.6196 311226.5520 -3.3827 -3.2111 LDB: ============= START OF LOAD BALANCING ============== 114.082 LDB: ============== END OF LOAD BALANCING =============== 114.082 LDB: =============== DONE WITH MIGRATION ================ 114.083 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 114.424 LDB: Largest compute 248 load 0.038093 is 12.8% of average load 0.298322 LDB: Average compute 0.010193 is 3.4% of average load 0.298322 LDB: TIME 114.427 LOAD: AVG 0.298322 MAX 0.326706 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3628.45 MB LDB: TIME 114.429 LOAD: AVG 0.298322 MAX 0.326706 PROXIES: TOTAL 1128 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3628.45 MB LDB: TIME 114.434 LOAD: AVG 0.298322 MAX 0.31473 PROXIES: TOTAL 1128 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3628.45 MB LDB: ============== END OF LOAD BALANCING =============== 114.437 LDB: =============== DONE WITH MIGRATION ================ 114.44 Info: useSync: 1 useProxySync: 0 PRESSURE: 42488000 -147.078 -628.31 103.791 -628.31 -347.281 611.662 103.791 611.662 -336.848 GPRESSURE: 42488000 -135.981 -659.998 87.0155 -563.035 -242.22 468.637 30.4749 512.788 -350.978 PRESSAVG: 42488000 -3.29448 -35.7208 -26.1371 -35.7208 31.4535 4.87382 -26.1371 4.87382 -21.511 GPRESSAVG: 42488000 -1.7261 -34.567 -25.3931 -34.2744 31.2876 3.85914 -25.1526 5.75874 -21.7742 TIMING: 42488000 CPU: 112.995, 0.0086363/step Wall: 112.995, 0.0086363/step, 18.0211 hours remaining, 3628.449219 MB of memory in use. ENERGY: 42488000 1848.6376 10341.8648 6856.0914 78.3873 -67706.9124 -574.0465 0.0000 0.0000 21908.6275 -27247.3502 309.6497 -49155.9777 -27082.5995 310.0275 -277.0692 -243.0593 312101.9119 2.2160 2.5957 PRESSURE: 42488500 -157.017 100.413 -78.1989 100.413 -280.792 252.478 -78.1989 252.478 169.556 GPRESSURE: 42488500 -124.281 60.1175 -192.272 53.9561 -224.413 236.914 186.336 192.186 133.686 PRESSAVG: 42488500 -31.7291 -15.0874 5.73828 -15.0874 53.2576 34.9344 5.73828 34.9344 44.2844 GPRESSAVG: 42488500 -30.3229 -16.4896 3.24884 -14.4896 52.4911 34.3973 5.9867 34.8018 43.7656 TIMING: 42488500 CPU: 117.302, 0.00861468/step Wall: 117.302, 0.00861468/step, 17.9748 hours remaining, 3628.449219 MB of memory in use. ENERGY: 42488500 1867.7914 10479.7307 6845.4240 82.0099 -67803.6981 -512.7409 0.0000 0.0000 21986.2378 -27055.2453 310.7466 -49041.4831 -26879.2662 310.6417 -89.4175 -71.6691 311937.9313 21.9376 21.9780 PRESSURE: 42489000 290.142 -253.961 221.379 -253.961 131.361 158.63 221.379 158.63 -486.839 GPRESSURE: 42489000 325.665 -141.398 166.483 -467.273 18.6956 186.144 255.649 211.025 -354.005 PRESSAVG: 42489000 -66.6839 42.7164 -26.2142 42.7164 57.3568 -5.37801 -26.2142 -5.37801 25.3065 GPRESSAVG: 42489000 -66.2029 45.0704 -25.3265 43.2785 56.4472 -4.22624 -27.4296 -7.09555 26.2356 TIMING: 42489000 CPU: 121.607, 0.00861075/step Wall: 121.607, 0.00861075/step, 17.9654 hours remaining, 3628.449219 MB of memory in use. ENERGY: 42489000 1907.8484 10270.1183 6821.3179 74.8024 -67662.9955 -546.0825 0.0000 0.0000 22077.6119 -27057.3791 312.0381 -49134.9910 -26875.1814 311.2162 -21.7790 -3.2148 312264.6552 5.3265 5.4933 PRESSURE: 42489500 -292.862 188.782 67.9366 188.782 -452.534 -4.75132 67.9366 -4.75132 -115.685 GPRESSURE: 42489500 -355.339 323.045 36.1733 279.173 -240.189 -133.328 -118.597 -66.7148 -213.353 PRESSAVG: 42489500 30.8456 -58.6403 -90.6966 -58.6403 25.9626 -62.0959 -90.6966 -62.0959 26.8928 GPRESSAVG: 42489500 32.0262 -60.0831 -90.5484 -59.32 28.3171 -62.7278 -90.4743 -63.2984 27.6852 TIMING: 42489500 CPU: 125.882, 0.00854803/step Wall: 125.882, 0.00854803/step, 17.8333 hours remaining, 3628.449219 MB of memory in use. ENERGY: 42489500 1905.7055 10281.7050 6821.8504 81.0009 -67745.3056 -595.1355 0.0000 0.0000 21943.8323 -27306.3471 310.1473 -49250.1793 -27145.9335 310.8742 -287.0266 -269.6269 311668.2403 27.9004 29.3428 LDB: ============= START OF LOAD BALANCING ============== 127.858 LDB: ============== END OF LOAD BALANCING =============== 127.858 LDB: =============== DONE WITH MIGRATION ================ 127.859 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 128.215 LDB: Largest compute 2862 load 0.037668 is 12.5% of average load 0.300914 LDB: Average compute 0.010212 is 3.4% of average load 0.300914 LDB: TIME 128.217 LOAD: AVG 0.300914 MAX 0.339009 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3628.45 MB LDB: TIME 128.22 LOAD: AVG 0.300914 MAX 0.339009 PROXIES: TOTAL 1128 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3628.45 MB LDB: TIME 128.224 LOAD: AVG 0.300914 MAX 0.317379 PROXIES: TOTAL 1127 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3628.45 MB LDB: ============== END OF LOAD BALANCING =============== 128.227 LDB: =============== DONE WITH MIGRATION ================ 128.229 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42490000 WRITING COORDINATES TO RESTART FILE AT STEP 42490000 FINISHED WRITING RESTART COORDINATES The last position output (seq=42490000) takes 0.004 seconds, 3634.586 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 42490000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=42490000) takes 0.003 seconds, 3634.586 MB of memory in use PRESSURE: 42490000 563.516 288.642 -73.4237 288.642 465.318 184.218 -73.4237 184.218 -182.29 GPRESSURE: 42490000 406.375 232.274 -17.6 165.596 493.104 125.377 -43.241 111.386 4.52302 PRESSAVG: 42490000 -39.3088 -56.2009 13.9349 -56.2009 38.7858 -18.6698 13.9349 -18.6698 31.5619 GPRESSAVG: 42490000 -40.1667 -56.7241 14.4134 -57.5667 39.7231 -19.0257 13.7959 -17.5083 31.6042 TIMING: 42490000 CPU: 130.222, 0.0086808/step Wall: 130.222, 0.0086808/step, 18.1091 hours remaining, 3634.585938 MB of memory 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 1865.9773 10349.6715 6891.0262 80.4426 -68118.8894 -471.6805 0.0000 0.0000 22108.2649 -27295.1875 312.4713 -49403.4524 -27121.6588 310.5150 282.1815 301.3340 311176.1181 10.3463 10.3869 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42490000 PRESSURE: 42490500 48.2849 281.003 182.792 281.003 494.14 81.5363 182.792 81.5363 559.07 GPRESSURE: 42490500 123.758 263.722 103.592 300.334 523.258 41.7523 94.3674 -27.0084 451.442 PRESSAVG: 42490500 -16.6286 13.8449 12.1348 13.8449 21.7014 -28.1909 12.1348 -28.1909 17.9377 GPRESSAVG: 42490500 -13.9276 13.5148 12.0976 14.0357 22.9482 -28.1384 14.7908 -28.2965 17.8911 TIMING: 42490500 CPU: 134.519, 0.00859321/step Wall: 134.519, 0.00859321/step, 17.9252 hours remaining, 3634.585938 MB of memory in use. ENERGY: 42490500 1874.0267 10333.7365 6828.5376 84.6915 -67879.2046 -426.1979 0.0000 0.0000 21931.7576 -27252.6527 309.9766 -49184.4103 -27091.1149 309.3925 367.1647 366.1529 311533.4467 7.6702 8.9706 PRESSURE: 42491000 92.1785 258.587 -171.721 258.587 448.661 22.2467 -171.721 22.2467 -592.438 GPRESSURE: 42491000 210.161 285.69 -117.866 238.838 277.38 31.5195 -226.828 206.914 -547.808 PRESSAVG: 42491000 6.93367 28.8722 -50.3383 28.8722 27.5149 -50.3681 -50.3383 -50.3681 -5.19032 GPRESSAVG: 42491000 6.1171 26.8665 -50.9165 29.2222 27.4901 -49.4392 -51.0261 -50.1571 -3.70216 TIMING: 42491000 CPU: 138.749, 0.00846043/step Wall: 138.749, 0.00846044/step, 17.6471 hours remaining, 3634.585938 MB of memory in use. ENERGY: 42491000 1836.2282 10421.0880 6877.4400 80.9414 -68168.8077 -206.5160 0.0000 0.0000 21780.4546 -27379.1716 307.8381 -49159.6262 -27208.4311 310.8654 -17.1995 -20.0892 311117.4148 9.7528 9.9683 LDB: ============= START OF LOAD BALANCING ============== 141.568 LDB: ============== END OF LOAD BALANCING =============== 141.568 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 141.57 LDB: ============= START OF LOAD BALANCING ============== 141.913 LDB: Largest compute 2942 load 0.039977 is 13.3% of average load 0.299867 LDB: Average compute 0.010214 is 3.4% of average load 0.299867 LDB: TIME 141.916 LOAD: AVG 0.299867 MAX 0.325319 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3634.59 MB LDB: TIME 141.918 LOAD: AVG 0.299867 MAX 0.325319 PROXIES: TOTAL 1127 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3634.59 MB LDB: TIME 141.923 LOAD: AVG 0.299867 MAX 0.31619 PROXIES: TOTAL 1125 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3634.59 MB LDB: ============== END OF LOAD BALANCING =============== 141.925 LDB: =============== DONE WITH MIGRATION ================ 141.928 Info: useSync: 1 useProxySync: 0 PRESSURE: 42491500 -418.803 -112.82 94.6167 -112.82 -295.956 162.39 94.6167 162.39 -404.76 GPRESSURE: 42491500 -314.582 -159.442 147.822 72.441 -355.903 37.9806 -33.8728 117.336 -427.441 PRESSAVG: 42491500 28.9409 61.5201 14.4842 61.5201 -28.0799 -0.0124349 14.4842 -0.0124349 31.07 GPRESSAVG: 42491500 27.2581 62.6047 16.282 62.0418 -29.0034 1.09597 12.2734 1.33877 30.9643 TIMING: 42491500 CPU: 143.04, 0.00858157/step Wall: 143.04, 0.00858157/step, 17.8985 hours remaining, 3634.585938 MB of memory in use. ENERGY: 42491500 1888.0891 10366.2468 6823.7985 86.3871 -68116.2317 -526.6003 0.0000 0.0000 21940.3209 -27537.9897 310.0976 -49478.3106 -27369.3262 309.1316 -373.1730 -365.9756 312437.2774 10.6437 9.7397 PRESSURE: 42492000 -248.053 -6.11831 137.167 -6.11831 12.6266 -482.262 137.167 -482.262 -361.441 GPRESSURE: 42492000 -207.528 -90.8313 159.184 -40.8651 -32.7708 -241.22 -4.42216 -504.77 -275.685 PRESSAVG: 42492000 -27.3472 -21.7372 39.5037 -21.7372 25.0139 -36.8787 39.5037 -36.8787 28.2489 GPRESSAVG: 42492000 -28.6113 -20.9613 37.3723 -21.7062 26.3323 -36.0986 39.9108 -35.3725 27.2336 TIMING: 42492000 CPU: 147.34, 0.00860048/step Wall: 147.34, 0.00860048/step, 17.9368 hours remaining, 3634.585938 MB of memory in use. ENERGY: 42492000 1857.3767 10351.3449 6866.2772 85.4853 -67990.8019 -581.1805 0.0000 0.0000 21826.9950 -27584.5033 308.4959 -49411.4983 -27424.2958 309.0168 -198.9559 -171.9944 310971.5750 8.6385 8.3182 PRESSURE: 42492500 -441.938 36.4932 116.331 36.4932 -483.454 -98.468 116.331 -98.468 9.4062 GPRESSURE: 42492500 -306.364 -55.8604 218.938 -130.006 -372.827 -142.829 82.7274 -99.6893 -174.801 PRESSAVG: 42492500 25.965 20.0506 -18.1287 20.0506 2.61078 -28.9375 -18.1287 -28.9375 4.09911 GPRESSAVG: 42492500 24.7358 20.039 -17.1907 18.8699 2.79816 -29.4385 -17.6238 -29.0031 6.67828 TIMING: 42492500 CPU: 151.594, 0.00850776/step Wall: 151.594, 0.00850776/step, 17.7422 hours remaining, 3634.585938 MB of memory in use. ENERGY: 42492500 1867.2746 10293.2224 6786.3274 94.3960 -67719.5861 -625.1856 0.0000 0.0000 21814.7338 -27488.8174 308.3226 -49303.5512 -27317.6702 308.6257 -305.3286 -284.6641 312182.1510 10.8916 11.4041 LDB: ============= START OF LOAD BALANCING ============== 155.263 LDB: ============== END OF LOAD BALANCING =============== 155.263 LDB: =============== DONE WITH MIGRATION ================ 155.264 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 155.603 LDB: Largest compute 2942 load 0.040885 is 13.7% of average load 0.299111 LDB: Average compute 0.010196 is 3.4% of average load 0.299111 LDB: TIME 155.605 LOAD: AVG 0.299111 MAX 0.320634 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3634.59 MB LDB: TIME 155.608 LOAD: AVG 0.299111 MAX 0.320634 PROXIES: TOTAL 1125 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3634.59 MB LDB: TIME 155.611 LOAD: AVG 0.299111 MAX 0.315505 PROXIES: TOTAL 1125 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3634.59 MB LDB: ============== END OF LOAD BALANCING =============== 155.613 LDB: =============== DONE WITH MIGRATION ================ 155.615 Info: useSync: 1 useProxySync: 0 PRESSURE: 42493000 239.19 270.315 68.6101 270.315 -180.32 359.506 68.6101 359.506 216.017 GPRESSURE: 42493000 185.569 140.392 91.5681 242.891 -103.489 398.968 85.7948 280.926 305.668 PRESSAVG: 42493000 -25.6864 15.3921 -67.0935 15.3921 -10.4439 76.8974 -67.0935 76.8974 19.8817 GPRESSAVG: 42493000 -24.8976 15.6995 -67.8178 16.4101 -10.2256 75.4765 -65.65 74.5106 20.7472 TIMING: 42493000 CPU: 155.848, 0.00850881/step Wall: 155.848, 0.00850881/step, 17.7432 hours remaining, 3634.585938 MB of memory in use. ENERGY: 42493000 1935.3452 10365.3561 6863.2665 75.1203 -67748.2158 -508.0015 0.0000 0.0000 21758.1696 -27258.9596 307.5232 -49017.1292 -27091.8424 310.4474 91.6291 129.2495 311001.5437 -5.4162 -4.7920 PRESSURE: 42493500 -210.402 -227.26 -141.138 -227.26 -559.662 329.72 -141.138 329.72 -679.594 GPRESSURE: 42493500 -160.853 -342.094 -44.2013 -141.512 -591.361 188.54 -63.9423 337.031 -691.648 PRESSAVG: 42493500 -51.421 -13.8765 67.3682 -13.8765 21.6249 90.7795 67.3682 90.7795 26.4537 GPRESSAVG: 42493500 -50.8505 -14.7006 66.7132 -15.1866 21.9621 88.6228 66.3589 90.8182 26.9311 TIMING: 42493500 CPU: 160.147, 0.00859731/step Wall: 160.147, 0.00859731/step, 17.9266 hours remaining, 3634.585938 MB of memory in use. ENERGY: 42493500 1867.3966 10329.9427 6835.9552 87.8966 -67829.4479 -646.1346 0.0000 0.0000 22221.3329 -27133.0586 314.0694 -49354.3915 -26960.4332 310.5994 -483.2196 -481.2874 313220.7332 -1.1141 -0.6524 PRESSURE: 42494000 -553.392 -23.535 0.995253 -23.535 208.834 175.986 0.995253 175.986 -43.6564 GPRESSURE: 42494000 -499.448 -199.995 -71.5588 -68.4807 340.845 -94.6517 -104.691 84.2412 -194.34 PRESSAVG: 42494000 -26.4965 -42.5746 -14.2667 -42.5746 15.7058 90.7856 -14.2667 90.7856 -44.5773 GPRESSAVG: 42494000 -26.7831 -42.3416 -12.7208 -42.0193 15.7393 90.5056 -13.8967 89.9751 -43.5377 TIMING: 42494000 CPU: 164.446, 0.0085985/step Wall: 164.446, 0.0085985/step, 17.9279 hours remaining, 3634.585938 MB of memory in use. ENERGY: 42494000 1921.5541 10315.3275 6885.9544 77.7641 -67993.6214 -430.5699 0.0000 0.0000 21945.1901 -27278.4012 310.1665 -49223.5913 -27105.8839 310.2064 -129.4047 -117.6473 312528.1658 -18.4560 -18.1938 LDB: ============= START OF LOAD BALANCING ============== 168.987 LDB: ============== END OF LOAD BALANCING =============== 168.987 LDB: =============== DONE WITH MIGRATION ================ 168.988 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 169.328 LDB: Largest compute 130 load 0.040817 is 13.7% of average load 0.298313 LDB: Average compute 0.010219 is 3.4% of average load 0.298313 LDB: TIME 169.331 LOAD: AVG 0.298313 MAX 0.329841 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3634.59 MB LDB: TIME 169.333 LOAD: AVG 0.298313 MAX 0.329841 PROXIES: TOTAL 1125 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3634.59 MB LDB: TIME 169.337 LOAD: AVG 0.298313 MAX 0.3147 PROXIES: TOTAL 1125 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3634.59 MB LDB: ============== END OF LOAD BALANCING =============== 169.339 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 169.342 PRESSURE: 42494500 -767.178 -24.5164 -144.719 -24.5164 -298.865 119.001 -144.719 119.001 3.80548 GPRESSURE: 42494500 -726.006 -333.88 -143.75 -281.092 -235.532 -57.7424 -269.011 -102.337 34.2714 PRESSAVG: 42494500 -74.7559 7.52819 -3.76731 7.52819 107.085 55.1678 -3.76731 55.1678 24.9286 GPRESSAVG: 42494500 -74.6316 6.62227 -4.67611 7.78076 107.948 56.3786 -2.89484 54.7039 25.7963 TIMING: 42494500 CPU: 168.736, 0.00858092/step Wall: 168.736, 0.00858093/step, 17.89 hours remaining, 3634.585938 MB of memory in use. ENERGY: 42494500 1891.9688 10307.3776 6888.9731 81.9419 -67830.6773 -571.7803 0.0000 0.0000 22027.3559 -27204.8403 311.3278 -49232.1962 -27042.1416 310.8209 -354.0791 -309.0889 312328.0935 19.0860 19.7041 WRITING COORDINATES TO DCD FILE AT STEP 42495000 WRITING COORDINATES TO RESTART FILE AT STEP 42495000 FINISHED WRITING RESTART COORDINATES The last position output (seq=42495000) takes 0.005 seconds, 3646.586 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 42495000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=42495000) takes 0.003 seconds, 3646.586 MB of memory in use PRESSURE: 42495000 -33.4172 143.917 -25.6571 143.917 -32.2786 -127.029 -25.6571 -127.029 -467.91 GPRESSURE: 42495000 23.5256 81.4944 7.8143 -58.3837 -66.4614 -139.861 -113.574 -94.5866 -456.3 PRESSAVG: 42495000 -17.2126 -3.01772 -33.5054 -3.01772 -20.0327 23.4664 -33.5054 23.4664 -5.43778 GPRESSAVG: 42495000 -17.2799 -1.56449 -33.2843 -3.2957 -21.0455 22.6438 -31.4034 23.8076 -3.08979 TIMING: 42495000 CPU: 173.055, 0.00863758/step Wall: 173.055, 0.00863758/step, 18.007 hours remaining, 3646.585938 MB of memory 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 1861.7775 10481.0306 6823.1392 79.4549 -67834.2400 -592.9970 0.0000 0.0000 22048.3600 -27133.4748 311.6246 -49181.8348 -26954.2117 310.9778 -177.8687 -166.4119 311591.9622 -14.2277 -13.8051 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42495000 PRESSURE: 42495500 -387.224 58.3934 66.6213 58.3934 54.795 111.095 66.6213 111.095 -471.474 GPRESSURE: 42495500 -207.017 168.44 -17.6821 -77.6294 -64.403 154.394 86.3698 158.477 -484.365 PRESSAVG: 42495500 -34.0155 -61.0218 -31.8643 -61.0218 33.3378 49.6467 -31.8643 49.6467 4.83573 GPRESSAVG: 42495500 -33.6401 -61.628 -30.8141 -60.0796 33.733 51.9624 -32.1732 49.0889 4.81281 TIMING: 42495500 CPU: 177.386, 0.00866245/step Wall: 177.386, 0.00866245/step, 18.0576 hours remaining, 3646.585938 MB of memory in use. ENERGY: 42495500 1885.0430 10224.3444 6883.7190 85.7056 -67908.4944 -504.8720 0.0000 0.0000 22022.6415 -27311.9129 311.2611 -49334.5544 -27136.4274 312.0831 -267.9678 -251.9286 311734.6774 1.3860 1.6352 LDB: ============= START OF LOAD BALANCING ============== 182.803 LDB: ============== END OF LOAD BALANCING =============== 182.803 LDB: =============== DONE WITH MIGRATION ================ 182.805 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 183.149 LDB: Largest compute 130 load 0.038667 is 13.0% of average load 0.298425 LDB: Average compute 0.010187 is 3.4% of average load 0.298425 LDB: TIME 183.152 LOAD: AVG 0.298425 MAX 0.332666 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3646.59 MB LDB: TIME 183.154 LOAD: AVG 0.298425 MAX 0.332666 PROXIES: TOTAL 1125 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3646.59 MB LDB: TIME 183.158 LOAD: AVG 0.298425 MAX 0.31473 PROXIES: TOTAL 1125 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3646.59 MB LDB: ============== END OF LOAD BALANCING =============== 183.16 LDB: =============== DONE WITH MIGRATION ================ 183.163 Info: useSync: 1 useProxySync: 0 PRESSURE: 42496000 -283.363 90.133 -90.6875 90.133 622.003 31.6912 -90.6875 31.6912 -942.004 GPRESSURE: 42496000 -115.617 18.798 -12.4757 42.051 555.988 93.4832 -56.0479 -99.921 -887.679 PRESSAVG: 42496000 10.1411 -32.6913 -57.5663 -32.6913 40.9884 -75.9055 -57.5663 -75.9055 41.8007 GPRESSAVG: 42496000 9.82457 -34.3982 -56.9583 -34.2476 39.0485 -77.2567 -58.5454 -74.3036 41.1481 TIMING: 42496000 CPU: 181.704, 0.00863537/step Wall: 181.704, 0.00863537/step, 17.9999 hours remaining, 3646.585938 MB of memory in use. ENERGY: 42496000 1885.5494 10221.7907 6822.9438 72.5609 -67475.6248 -663.3289 0.0000 0.0000 21783.1534 -27352.9556 307.8763 -49136.1090 -27183.8281 309.5326 -201.1213 -149.1024 311825.5194 30.9767 30.0071 PRESSURE: 42496500 195.524 75.6453 23.6196 75.6453 -345.759 -50.8044 23.6196 -50.8044 -33.8644 GPRESSURE: 42496500 254.273 132.891 -78.0651 18.2111 -282.971 179.476 131.624 -96.3585 -82.4538 PRESSAVG: 42496500 -36.4774 48.4435 31.6132 48.4435 35.6813 16.6299 31.6132 16.6299 18.8349 GPRESSAVG: 42496500 -35.2426 46.9108 31.2725 48.3401 35.2059 16.7653 32.6525 16.6421 19.9231 TIMING: 42496500 CPU: 185.996, 0.00858379/step Wall: 185.996, 0.00858379/step, 17.8912 hours remaining, 3646.585938 MB of memory in use. ENERGY: 42496500 1852.9037 10361.4488 6856.1997 86.4621 -67443.2154 -833.6345 0.0000 0.0000 21768.8698 -27350.9657 307.6744 -49119.8356 -27183.8268 310.5535 -61.3666 -37.0505 311718.1014 6.0129 6.6288 PRESSURE: 42497000 219.113 167.597 -237.665 167.597 965.316 103.919 -237.665 103.919 -246.949 GPRESSURE: 42497000 158.203 -10.7417 -225.167 208.728 991.439 29.3393 -317.605 7.74408 -199.535 PRESSAVG: 42497000 -4.42891 18.339 -25.8403 18.339 14.9861 -7.7918 -25.8403 -7.7918 -21.9702 GPRESSAVG: 42497000 -4.27796 17.6362 -23.5361 18.9773 14.6953 -9.86171 -26.9123 -8.26152 -22.8979 TIMING: 42497000 CPU: 190.297, 0.00860107/step Wall: 190.297, 0.00860107/step, 17.9261 hours remaining, 3646.585938 MB of memory in use. ENERGY: 42497000 1816.2986 10436.3650 6785.0764 89.4592 -68011.6927 -391.2770 0.0000 0.0000 21817.9882 -27457.7823 308.3686 -49275.7705 -27292.2381 309.1524 312.4936 316.7022 311293.8729 -3.8044 -4.1602 PRESSURE: 42497500 -130.765 234.79 -437.92 234.79 -606.407 38.9359 -437.92 38.9359 187.045 GPRESSURE: 42497500 -139.912 160.191 -305.792 233.102 -533.191 -159.044 -356.078 57.9794 181.631 PRESSAVG: 42497500 -24.8179 -10.9349 -2.0358 -10.9349 40.5336 -20.1155 -2.0358 -20.1155 -5.30474 GPRESSAVG: 42497500 -24.7531 -8.89221 -3.7022 -11.8937 41.95 -17.966 -3.5141 -21.6132 -5.05254 TIMING: 42497500 CPU: 194.566, 0.00853858/step Wall: 194.566, 0.00853858/step, 17.7946 hours remaining, 3646.585938 MB of memory in use. ENERGY: 42497500 1846.1515 10294.6676 6796.8925 84.4077 -67684.3734 -731.2141 0.0000 0.0000 21985.6619 -27407.8063 310.7385 -49393.4682 -27243.6160 309.4519 -183.3757 -163.8239 311092.0457 3.4703 4.0481 LDB: ============= START OF LOAD BALANCING ============== 196.54 LDB: ============== END OF LOAD BALANCING =============== 196.54 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 196.542 LDB: ============= START OF LOAD BALANCING ============== 196.887 LDB: Largest compute 89 load 0.039184 is 13.1% of average load 0.298094 LDB: Average compute 0.010213 is 3.4% of average load 0.298094 LDB: TIME 196.889 LOAD: AVG 0.298094 MAX 0.328641 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3646.59 MB LDB: TIME 196.892 LOAD: AVG 0.298094 MAX 0.328641 PROXIES: TOTAL 1125 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3646.59 MB LDB: TIME 196.896 LOAD: AVG 0.298094 MAX 0.314402 PROXIES: TOTAL 1126 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3646.59 MB LDB: ============== END OF LOAD BALANCING =============== 196.899 LDB: =============== DONE WITH MIGRATION ================ 196.901 Info: useSync: 1 useProxySync: 0 PRESSURE: 42498000 -323.402 -201.546 -55.215 -201.546 -215.828 0.840861 -55.215 0.840861 -12.5945 GPRESSURE: 42498000 -202.941 -244.653 28.1825 -166.873 -309.547 140.075 -110.353 -112.741 47.5023 PRESSAVG: 42498000 -13.5921 -1.69384 -33.5429 -1.69384 0.246892 31.8706 -33.5429 31.8706 -24.4831 GPRESSAVG: 42498000 -12.3934 -3.086 -34.133 -2.0267 -2.59969 31.1288 -30.2714 33.2679 -24.5437 TIMING: 42498000 CPU: 198.864, 0.00859565/step Wall: 198.864, 0.00859565/step, 17.9124 hours remaining, 3646.585938 MB of memory in use. ENERGY: 42498000 1904.1102 10411.5963 6856.2034 66.6707 -67531.8583 -801.4352 0.0000 0.0000 22066.5802 -27028.1326 311.8822 -49094.7128 -26868.5925 310.5289 -183.9414 -154.9952 310997.4501 -12.6094 -13.1789 PRESSURE: 42498500 22.5406 -355.131 -310.946 -355.131 -164.683 93.2848 -310.946 93.2848 272.334 GPRESSURE: 42498500 164.178 -353.178 -254.745 -332.265 -161.812 17.6626 -272.184 160.136 153.168 PRESSAVG: 42498500 20.149 -55.9945 -28.9332 -55.9945 -22.9072 -37.3093 -28.9332 -37.3093 -1.53104 GPRESSAVG: 42498500 21.9108 -55.2531 -29.2435 -58.8378 -23.7625 -37.6476 -28.8449 -40.1204 -1.74972 TIMING: 42498500 CPU: 203.172, 0.00861591/step Wall: 203.172, 0.00861591/step, 17.9534 hours remaining, 3646.585938 MB of memory in use. ENERGY: 42498500 1849.4950 10430.4383 6840.4257 77.3027 -67879.8038 -574.6995 0.0000 0.0000 21884.0148 -27372.8268 309.3018 -49256.8416 -27199.0922 310.4190 43.3974 51.8449 311716.1167 -1.4297 -1.2005 PRESSURE: 42499000 -446.378 -12.7719 128.228 -12.7719 -307.505 -223.958 128.228 -223.958 -513.309 GPRESSURE: 42499000 -443.361 134.019 39.6848 99.367 -296.462 -57.7594 291.677 -190.259 -469.333 PRESSAVG: 42499000 89.0492 -50.6556 73.9359 -50.6556 -61.5063 -62.1632 73.9359 -62.1632 40.3084 GPRESSAVG: 42499000 88.4482 -51.1832 77.1155 -49.6715 -62.211 -61.9241 72.2379 -61.8908 40.4299 TIMING: 42499000 CPU: 207.467, 0.00859026/step Wall: 207.467, 0.00859026/step, 17.8988 hours remaining, 3646.585938 MB of memory in use. ENERGY: 42499000 1826.8167 10332.4408 6864.8818 105.6151 -67587.3616 -718.9251 0.0000 0.0000 21844.1540 -27332.3783 308.7385 -49176.5323 -27159.3663 309.1760 -422.3973 -403.0519 311670.8253 22.6171 22.2224 LDB: ============= START OF LOAD BALANCING ============== 210.287 LDB: ============== END OF LOAD BALANCING =============== 210.287 LDB: =============== DONE WITH MIGRATION ================ 210.288 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 210.628 LDB: Largest compute 87 load 0.038823 is 13.0% of average load 0.299205 LDB: Average compute 0.010221 is 3.4% of average load 0.299205 LDB: TIME 210.631 LOAD: AVG 0.299205 MAX 0.330348 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3646.59 MB LDB: TIME 210.633 LOAD: AVG 0.299205 MAX 0.330348 PROXIES: TOTAL 1126 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3646.59 MB LDB: TIME 210.637 LOAD: AVG 0.299205 MAX 0.315544 PROXIES: TOTAL 1126 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3646.59 MB LDB: ============== END OF LOAD BALANCING =============== 210.64 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 210.642 PRESSURE: 42499500 -264.375 77.7801 -42.2402 77.7801 -170.751 344.43 -42.2402 344.43 -846.692 GPRESSURE: 42499500 -317.985 -26.8212 123.706 -4.22002 -196.725 433.826 -26.9866 264.246 -704.463 PRESSAVG: 42499500 -17.5783 12.0805 17.4396 12.0805 25.5501 -48.1853 17.4396 -48.1853 -5.82849 GPRESSAVG: 42499500 -17.2584 11.3351 14.755 12.3928 25.4523 -50.4377 17.3752 -49.1905 -6.82055 TIMING: 42499500 CPU: 211.747, 0.00856145/step Wall: 211.747, 0.00856145/step, 17.8375 hours remaining, 3646.585938 MB of memory in use. ENERGY: 42499500 1900.3653 10281.7530 6919.7002 89.1635 -67931.9265 -550.5021 0.0000 0.0000 21943.4906 -27347.9560 310.1424 -49291.4466 -27184.7172 309.5419 -427.2725 -406.3909 309993.8408 0.7145 0.4578 WRITING COORDINATES TO DCD FILE AT STEP 42500000 WRITING COORDINATES TO RESTART FILE AT STEP 42500000 FINISHED WRITING RESTART COORDINATES The last position output (seq=42500000) takes 0.004 seconds, 3658.586 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 42500000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=42500000) takes 0.003 seconds, 3658.586 MB of memory in use PRESSURE: 42500000 326.303 -205.811 292.733 -205.811 148.614 -6.76501 292.733 -6.76501 687.652 GPRESSURE: 42500000 427.24 -126.503 327.848 -310.641 85.1535 -42.8537 195.303 197.713 726.768 PRESSAVG: 42500000 -14.6034 -62.7589 16.85 -62.7589 -5.81423 -15.0705 16.85 -15.0705 -18.4353 GPRESSAVG: 42500000 -15.4559 -64.8745 18.1058 -64.3757 -6.77063 -13.5574 16.8075 -12.0175 -17.589 TIMING: 42500000 CPU: 216.098, 0.00870162/step Wall: 216.098, 0.00870162/step, 18.1284 hours remaining, 3658.585938 MB of memory 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 1812.5925 10382.7286 6872.7631 72.6021 -67841.3854 -619.4491 0.0000 0.0000 21826.2343 -27493.9140 308.4852 -49320.1483 -27329.9315 310.1932 387.5229 413.0538 309960.6580 -12.9510 -13.2718 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42500000 PRESSURE: 42500500 523.079 238.311 -307.678 238.311 153.434 -141.53 -307.678 -141.53 -680.816 GPRESSURE: 42500500 499.001 167.399 -127.668 365.653 145.354 -238.536 -506.676 -261.174 -501.036 PRESSAVG: 42500500 11.1421 -89.2747 28.464 -89.2747 8.32782 -58.5065 28.464 -58.5065 0.354917 GPRESSAVG: 42500500 11.3102 -88.9417 27.667 -87.8622 12.7215 -60.2388 28.5258 -57.3277 0.537488 TIMING: 42500500 CPU: 220.445, 0.00869362/step Wall: 220.445, 0.00869362/step, 18.1105 hours remaining, 3658.585938 MB of memory in use. ENERGY: 42500500 1886.6697 10336.0006 6828.4299 81.1217 -67580.6288 -665.7594 0.0000 0.0000 21968.2102 -27145.9561 310.4918 -49114.1663 -26972.1734 310.6080 -1.4342 47.7730 310921.9021 6.6083 8.1897 LDB: ============= START OF LOAD BALANCING ============== 224.139 LDB: ============== END OF LOAD BALANCING =============== 224.139 LDB: =============== DONE WITH MIGRATION ================ 224.14 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 224.483 LDB: Largest compute 98 load 0.038660 is 12.9% of average load 0.299312 LDB: Average compute 0.010230 is 3.4% of average load 0.299312 LDB: TIME 224.486 LOAD: AVG 0.299312 MAX 0.328875 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3658.59 MB LDB: TIME 224.488 LOAD: AVG 0.299312 MAX 0.328875 PROXIES: TOTAL 1126 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3658.59 MB LDB: TIME 224.494 LOAD: AVG 0.299312 MAX 0.315773 PROXIES: TOTAL 1127 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3658.59 MB LDB: ============== END OF LOAD BALANCING =============== 224.496 LDB: =============== DONE WITH MIGRATION ================ 224.499 Info: useSync: 1 useProxySync: 0 PRESSURE: 42501000 -329.616 -125.664 -227.932 -125.664 496.231 -117.225 -227.932 -117.225 345.49 GPRESSURE: 42501000 -238.96 -176.282 -144.597 -182.665 395.964 -29.8659 -164.986 49.4255 443.996 PRESSAVG: 42501000 -46.4889 0.472903 30.9417 0.472903 -14.1786 -59.3184 30.9417 -59.3184 -3.01651 GPRESSAVG: 42501000 -45.7011 1.22426 28.3665 -0.552712 -14.6943 -58.8731 30.4676 -58.9698 -3.55034 TIMING: 42501000 CPU: 224.755, 0.00862048/step Wall: 224.755, 0.00862048/step, 17.9569 hours remaining, 3658.585938 MB of memory in use. ENERGY: 42501000 1910.4614 10417.1382 6848.0680 92.9363 -67695.7798 -560.7709 0.0000 0.0000 22004.3597 -26983.5871 311.0028 -48987.9468 -26810.8098 311.6024 170.7018 200.3331 310918.2964 -21.2280 -21.3152 PRESSURE: 42501500 -269.934 -43.5591 6.45555 -43.5591 -831.603 -505.974 6.45555 -505.974 -114.409 GPRESSURE: 42501500 -301.283 80.6876 -74.2401 13.6475 -732.184 -524.026 -67.2246 -314.919 -155.479 PRESSAVG: 42501500 58.9752 -41.8958 49.0089 -41.8958 -90.1227 43.1347 49.0089 43.1347 -27.6498 GPRESSAVG: 42501500 58.2218 -42.5029 49.2587 -40.6122 -90.0981 45.4002 48.5132 42.9174 -26.5795 TIMING: 42501500 CPU: 229.088, 0.00866513/step Wall: 229.088, 0.00866513/step, 18.0487 hours remaining, 3658.585938 MB of memory in use. ENERGY: 42501500 1900.9860 10405.1242 6824.0214 80.2645 -67569.5164 -671.4381 0.0000 0.0000 22026.7493 -27003.8089 311.3192 -49030.5583 -26828.9946 312.0120 -405.3156 -396.3154 311102.0750 -19.5991 -19.4852 PRESSURE: 42502000 122.071 -400.794 393.499 -400.794 4.5242 -218.834 393.499 -218.834 -544.87 GPRESSURE: 42502000 140.383 -347.916 425.854 -268.86 28.7423 -239.987 451.655 283.561 -542.934 PRESSAVG: 42502000 72.9951 -35.7605 33.869 -35.7605 -40.4745 61.5353 33.869 61.5353 0.972869 GPRESSAVG: 42502000 70.0146 -34.75 35.0464 -34.8699 -40.1528 62.5164 35.3372 62.1907 0.720779 TIMING: 42502000 CPU: 233.419, 0.00866265/step Wall: 233.419, 0.00866265/step, 18.0424 hours remaining, 3658.585938 MB of memory in use. ENERGY: 42502000 1873.7893 10387.5188 6896.1222 77.9416 -67550.0532 -778.4945 0.0000 0.0000 21839.3892 -27253.7865 308.6711 -49093.1758 -27087.7355 310.8768 -139.4247 -124.6028 310887.9670 11.1645 10.1942 LDB: ============= START OF LOAD BALANCING ============== 237.955 LDB: ============== END OF LOAD BALANCING =============== 237.955 LDB: =============== DONE WITH MIGRATION ================ 237.956 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 238.3 LDB: Largest compute 1378 load 0.036936 is 12.4% of average load 0.299066 LDB: Average compute 0.010227 is 3.4% of average load 0.299066 LDB: TIME 238.303 LOAD: AVG 0.299066 MAX 0.33586 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3658.59 MB LDB: TIME 238.305 LOAD: AVG 0.299066 MAX 0.33586 PROXIES: TOTAL 1127 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3658.59 MB LDB: TIME 238.31 LOAD: AVG 0.299066 MAX 0.315412 PROXIES: TOTAL 1124 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3658.59 MB LDB: ============== END OF LOAD BALANCING =============== 238.312 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 238.314 PRESSURE: 42502500 -173.959 -100.392 92.733 -100.392 -324.038 -202.639 92.733 -202.639 -42.7545 GPRESSURE: 42502500 -108.557 -154.897 -5.17872 -78.015 -211.65 -93.9629 111.577 -266.201 -134.272 PRESSAVG: 42502500 -21.3634 -13.0068 26.1725 -13.0068 -45.5885 -37.4521 26.1725 -37.4521 46.0639 GPRESSAVG: 42502500 -21.7393 -13.2354 25.0714 -12.1362 -44.2856 -37.2176 28.0387 -37.0844 44.6187 TIMING: 42502500 CPU: 237.698, 0.00855852/step Wall: 237.698, 0.00855852/step, 17.8243 hours remaining, 3658.585938 MB of memory in use. ENERGY: 42502500 1788.4886 10347.6060 6832.6462 82.0213 -67897.6392 -550.6406 0.0000 0.0000 21993.2175 -27404.3003 310.8453 -49397.5178 -27225.8322 310.0325 -180.2506 -151.4932 310758.5927 -6.9626 -7.1354 PRESSURE: 42503000 -233.092 -77.5368 3.63961 -77.5368 -149.747 385.767 3.63961 385.767 -309.136 GPRESSURE: 42503000 -397.747 -89.2016 131.123 -107.911 -40.4239 350.808 -0.368726 281.491 -165.407 PRESSAVG: 42503000 -49.9329 3.97041 44.954 3.97041 42.1267 21.5644 44.954 21.5644 -22.0028 GPRESSAVG: 42503000 -49.1108 1.11618 44.5335 3.02156 42.3191 22.0175 44.5284 21.7531 -19.9827 TIMING: 42503000 CPU: 241.976, 0.00855605/step Wall: 241.976, 0.00855605/step, 17.818 hours remaining, 3658.585938 MB of memory in use. ENERGY: 42503000 1902.9477 10317.0771 6826.4724 78.4946 -67969.0141 -349.0724 0.0000 0.0000 21856.7316 -27336.3631 308.9162 -49193.0947 -27165.2297 309.3586 -230.6585 -201.1929 312747.9661 -9.9363 -8.9248 PRESSURE: 42503500 -82.81 356.681 -230.954 356.681 -220.38 -77.7855 -230.954 -77.7855 502.076 GPRESSURE: 42503500 -133.006 328.678 -311.036 233.435 -138.24 18.0974 -322.583 -107.862 515.772 PRESSAVG: 42503500 -16.0201 -58.2473 19.3938 -58.2473 -0.394956 21.5836 19.3938 21.5836 13.7063 GPRESSAVG: 42503500 -15.1407 -57.735 18.6144 -57.4933 -0.0215001 20.3408 17.2842 22.0745 12.493 TIMING: 42503500 CPU: 246.281, 0.00860924/step Wall: 246.281, 0.00860924/step, 17.9275 hours remaining, 3658.585938 MB of memory in use. ENERGY: 42503500 1870.3806 10342.0014 6847.2200 82.6914 -67698.2328 -592.4919 0.0000 0.0000 21788.1370 -27360.2944 307.9467 -49148.4314 -27199.2149 309.8544 66.2955 81.5086 311387.7522 -0.9029 -0.8897 LDB: ============= START OF LOAD BALANCING ============== 251.677 LDB: ============== END OF LOAD BALANCING =============== 251.677 LDB: =============== DONE WITH MIGRATION ================ 251.678 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 252.025 LDB: Largest compute 167 load 0.040318 is 13.4% of average load 0.300278 LDB: Average compute 0.010257 is 3.4% of average load 0.300278 LDB: TIME 252.028 LOAD: AVG 0.300278 MAX 0.334761 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3658.59 MB LDB: TIME 252.03 LOAD: AVG 0.300278 MAX 0.334761 PROXIES: TOTAL 1124 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3658.59 MB LDB: TIME 252.035 LOAD: AVG 0.300278 MAX 0.316779 PROXIES: TOTAL 1124 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3658.59 MB LDB: ============== END OF LOAD BALANCING =============== 252.037 LDB: =============== DONE WITH MIGRATION ================ 252.04 Info: useSync: 1 useProxySync: 0 PRESSURE: 42504000 -1041.93 -22.529 -353.345 -22.529 -276.064 102.586 -353.345 102.586 350.293 GPRESSURE: 42504000 -925.969 32.2276 -378.359 31.223 -317.694 249.915 -201.586 266.123 273.012 PRESSAVG: 42504000 -95.9002 52.7432 -10.6513 52.7432 90.5248 13.8315 -10.6513 13.8315 10.0271 GPRESSAVG: 42504000 -94.6751 51.396 -10.071 54.4167 87.3447 14.1442 -9.93414 15.3202 11.9949 TIMING: 42504000 CPU: 250.579, 0.00859571/step Wall: 250.579, 0.00859571/step, 17.8982 hours remaining, 3658.585938 MB of memory in use. ENERGY: 42504000 1913.5447 10481.6865 6866.3550 80.4293 -67580.7254 -778.0210 0.0000 0.0000 21924.7150 -27092.0159 309.8771 -49016.7309 -26921.8066 310.7276 -322.5674 -323.5505 310870.1243 1.5506 1.5548 PRESSURE: 42504500 -400.367 -35.5769 378.752 -35.5769 -471.373 -120.063 378.752 -120.063 708.637 GPRESSURE: 42504500 -348.841 -108.169 453.72 -188.6 -263.767 211.874 443.981 -112.99 535.554 PRESSAVG: 42504500 -38.7689 -3.68408 36.2425 -3.68408 57.1492 -31.9497 36.2425 -31.9497 23.6436 GPRESSAVG: 42504500 -40.3922 -2.78994 34.1088 -3.1811 56.5874 -32.4625 36.4396 -32.024 24.0868 TIMING: 42504500 CPU: 254.825, 0.00849269/step Wall: 254.825, 0.00849269/step, 17.6825 hours remaining, 3658.585938 MB of memory in use. ENERGY: 42504500 1909.5859 10295.3806 6912.2667 89.2994 -67519.4174 -721.5029 0.0000 0.0000 21801.7122 -27232.6755 308.1386 -49034.3877 -27053.2016 311.1574 -54.3677 -25.6848 311649.8095 14.0080 13.4274 WRITING COORDINATES TO DCD FILE AT STEP 42505000 WRITING COORDINATES TO RESTART FILE AT STEP 42505000 FINISHED WRITING RESTART COORDINATES The last position output (seq=42505000) takes 0.004 seconds, 3676.586 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 42505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42505000 187.272 226.918 -387.168 226.918 573.963 142.405 -387.168 142.405 289.634 GPRESSURE: 42505000 268.507 109.53 -177.397 208.46 645.429 270.456 -407.436 121.167 151.698 PRESSAVG: 42505000 -54.6079 -9.82002 34.0544 -9.82002 16.0723 -0.43699 34.0544 -0.43699 11.8368 GPRESSAVG: 42505000 -54.9285 -9.61794 35.4754 -9.76847 16.9722 -0.950801 33.1384 -0.395953 10.5469 TIMING: 42505000 CPU: 259.128, 0.00860563/step Wall: 259.128, 0.00860563/step, 17.9164 hours remaining, 3676.585938 MB of memory 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 1854.8945 10427.4138 6891.0423 79.6076 -67617.6274 -668.6824 0.0000 0.0000 21989.7730 -27043.5786 310.7966 -49033.3516 -26864.5364 310.5327 350.2898 355.2113 311064.3145 -8.8996 -9.1364 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42505000 PRESSURE: 42505500 200.787 483.296 424.952 483.296 -414.717 -130.73 424.952 -130.73 694.5 GPRESSURE: 42505500 225.532 484.733 306.066 350.929 -203.488 -149.372 264.758 94.3828 464.78 PRESSAVG: 42505500 -59.5573 18.7284 67.5368 18.7284 106.299 67.6046 67.5368 67.6046 -16.3211 GPRESSAVG: 42505500 -59.2058 19.6614 67.3472 16.7494 106.708 67.4562 68.4685 66.7793 -17.1845 TIMING: 42505500 CPU: 263.455, 0.00865378/step Wall: 263.455, 0.00865378/step, 18.0155 hours remaining, 3676.585938 MB of memory in use. ENERGY: 42505500 1847.8922 10356.9896 6868.7521 85.9166 -68018.7775 -445.6122 0.0000 0.0000 22030.7383 -27274.1008 311.3756 -49304.8391 -27116.5410 310.6392 160.1902 162.2744 311338.6458 10.1401 10.1060 LDB: ============= START OF LOAD BALANCING ============== 265.429 LDB: ============== END OF LOAD BALANCING =============== 265.43 LDB: =============== DONE WITH MIGRATION ================ 265.431 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 265.771 LDB: Largest compute 167 load 0.039062 is 13.1% of average load 0.298884 LDB: Average compute 0.010207 is 3.4% of average load 0.298884 LDB: TIME 265.775 LOAD: AVG 0.298884 MAX 0.331055 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3676.59 MB LDB: TIME 265.776 LOAD: AVG 0.298884 MAX 0.331055 PROXIES: TOTAL 1124 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3676.59 MB LDB: TIME 265.781 LOAD: AVG 0.298884 MAX 0.314974 PROXIES: TOTAL 1123 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3676.59 MB LDB: ============== END OF LOAD BALANCING =============== 265.784 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 265.786 PRESSURE: 42506000 -350.069 350.163 -100.692 350.163 99.497 -70.5055 -100.692 -70.5055 -103.434 GPRESSURE: 42506000 -230.538 220.205 -75.3849 337.031 111.293 16.3776 -131.4 -394.23 -208.962 PRESSAVG: 42506000 -43.3473 42.8321 66.3088 42.8321 132.137 -21.1708 66.3088 -21.1708 -12.5958 GPRESSAVG: 42506000 -43.532 43.3766 66.1084 44.3315 129.954 -18.5047 66.8153 -21.7024 -13.937 TIMING: 42506000 CPU: 267.725, 0.0085408/step Wall: 267.725, 0.0085408/step, 17.7791 hours remaining, 3676.585938 MB of memory in use. ENERGY: 42506000 1890.1541 10322.9989 6866.4173 77.9153 -67520.9065 -832.2447 0.0000 0.0000 21965.8982 -27229.7674 310.4591 -49195.6656 -27063.1058 310.3105 -118.0019 -109.4021 310497.7404 25.3981 24.1616 PRESSURE: 42506500 478.411 -255.551 1.37232 -255.551 431.365 -20.6064 1.37232 -20.6064 -266.216 GPRESSURE: 42506500 332.788 -288.253 80.5083 -357.437 425.317 15.4632 114.856 83.908 -150.024 PRESSAVG: 42506500 -42.4583 -20.9757 76.0517 -20.9757 108.655 -27.3897 76.0517 -27.3897 -24.4386 GPRESSAVG: 42506500 -43.7381 -21.0465 75.9116 -20.3353 110.179 -27.6919 75.2969 -23.8048 -23.3326 TIMING: 42506500 CPU: 272.036, 0.00862106/step Wall: 272.036, 0.00862105/step, 17.945 hours remaining, 3676.585938 MB of memory in use. ENERGY: 42506500 1891.5703 10221.3134 6888.1617 86.2420 -67968.8379 -575.7581 0.0000 0.0000 22031.6253 -27425.6833 311.3881 -49457.3085 -27256.1836 310.0936 214.5199 202.6937 308784.2968 13.9193 14.3696 PRESSURE: 42507000 305.051 36.0036 93.2031 36.0036 -249.335 -121.339 93.2031 -121.339 207.04 GPRESSURE: 42507000 347.339 74.2321 93.8954 -87.4442 -180.187 -242.868 -31.9659 -143.191 150.883 PRESSAVG: 42507000 -25.7374 -6.88023 69.0318 -6.88023 32.8601 -41.7807 69.0318 -41.7807 24.6922 GPRESSAVG: 42507000 -26.4315 -2.46347 68.1036 -8.68891 31.3642 -41.9161 68.6538 -42.5129 22.2356 TIMING: 42507000 CPU: 276.334, 0.00859542/step Wall: 276.334, 0.00859542/step, 17.8904 hours remaining, 3676.585938 MB of memory in use. ENERGY: 42507000 1866.5910 10400.0898 6883.0890 79.9516 -67634.7364 -659.2160 0.0000 0.0000 21837.0959 -27227.1351 308.6387 -49064.2310 -27062.7060 310.2732 87.5857 106.0117 310655.8258 10.6050 9.0561 LDB: ============= START OF LOAD BALANCING ============== 279.164 LDB: ============== END OF LOAD BALANCING =============== 279.164 LDB: =============== DONE WITH MIGRATION ================ 279.165 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 279.507 LDB: Largest compute 87 load 0.039607 is 13.3% of average load 0.298607 LDB: Average compute 0.010223 is 3.4% of average load 0.298607 LDB: TIME 279.511 LOAD: AVG 0.298607 MAX 0.327865 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3676.59 MB LDB: TIME 279.512 LOAD: AVG 0.298607 MAX 0.327865 PROXIES: TOTAL 1123 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3676.59 MB LDB: TIME 279.516 LOAD: AVG 0.298607 MAX 0.315006 PROXIES: TOTAL 1122 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3676.59 MB LDB: ============== END OF LOAD BALANCING =============== 279.519 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 279.522 PRESSURE: 42507500 -712.581 -97.0706 -108.949 -97.0706 -182.058 336.867 -108.949 336.867 131.795 GPRESSURE: 42507500 -808.593 52.7869 -274.471 -88.5221 55.5091 392.292 -146.286 256.056 58.9757 PRESSAVG: 42507500 -59.7025 -49.4893 18.5037 -49.4893 59.7273 -12.4638 18.5037 -12.4638 18.5252 GPRESSAVG: 42507500 -59.9011 -49.6982 20.1855 -47.0366 60.6763 -14.3172 16.248 -13.7252 18.6192 TIMING: 42507500 CPU: 280.618, 0.00856778/step Wall: 280.618, 0.00856778/step, 17.8317 hours remaining, 3676.585938 MB of memory in use. ENERGY: 42507500 1895.9382 10416.1518 6908.7471 90.6467 -67775.8405 -739.7790 0.0000 0.0000 21839.1924 -27364.9433 308.6683 -49204.1357 -27198.5453 309.8608 -254.2813 -231.3693 310223.5341 6.1833 6.4648 PRESSURE: 42508000 -134.096 -114.035 -77.4772 -114.035 -75.362 -58.1832 -77.4772 -58.1832 -79.929 GPRESSURE: 42508000 -37.3954 -344.137 32.3576 -43.8924 -191.459 -8.53493 -37.6117 -26.2228 -63.3294 PRESSAVG: 42508000 -34.7209 -37.4329 -38.4232 -37.4329 16.1965 -4.1534 -38.4232 -4.1534 -43.5443 GPRESSAVG: 42508000 -34.5363 -40.7633 -38.0687 -35.7485 17.4927 -1.43818 -37.903 -6.83062 -44.0284 TIMING: 42508000 CPU: 284.904, 0.0085738/step Wall: 284.904, 0.0085738/step, 17.843 hours remaining, 3676.585938 MB of memory in use. ENERGY: 42508000 1840.8435 10367.6288 6921.1651 90.8823 -67921.1672 -494.7703 0.0000 0.0000 21970.1030 -27225.3148 310.5186 -49195.4178 -27054.2293 310.5244 -96.4625 -97.3947 311546.4025 -20.6896 -20.3574 PRESSURE: 42508500 -419.36 -271.021 201.595 -271.021 -126.909 376.406 201.595 376.406 -292.853 GPRESSURE: 42508500 -438.516 -193.704 213.647 -443.757 23.6858 207.358 430.927 185.159 -377.881 PRESSAVG: 42508500 -32.4268 8.43927 71.5915 8.43927 62.0341 -10.4662 71.5915 -10.4662 -13.1108 GPRESSAVG: 42508500 -31.8529 9.97545 71.1733 6.87491 60.7659 -10.0059 71.8884 -8.67908 -14.2726 TIMING: 42508500 CPU: 289.205, 0.00860063/step Wall: 289.205, 0.00860063/step, 17.8977 hours remaining, 3676.585938 MB of memory in use. ENERGY: 42508500 1966.2203 10278.8737 6825.5193 86.5202 -67724.6882 -673.8358 0.0000 0.0000 21847.2295 -27394.1610 308.7819 -49241.3905 -27220.9711 310.4459 -279.7073 -264.2370 311538.8162 5.4988 4.8801 LDB: ============= START OF LOAD BALANCING ============== 292.886 LDB: ============== END OF LOAD BALANCING =============== 292.886 LDB: =============== DONE WITH MIGRATION ================ 292.887 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 293.227 LDB: Largest compute 87 load 0.041160 is 13.7% of average load 0.300451 LDB: Average compute 0.010220 is 3.4% of average load 0.300451 LDB: TIME 293.231 LOAD: AVG 0.300451 MAX 0.32205 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3676.59 MB LDB: TIME 293.232 LOAD: AVG 0.300451 MAX 0.32205 PROXIES: TOTAL 1122 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3676.59 MB LDB: TIME 293.236 LOAD: AVG 0.300451 MAX 0.316961 PROXIES: TOTAL 1123 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3676.59 MB LDB: ============== END OF LOAD BALANCING =============== 293.239 LDB: =============== DONE WITH MIGRATION ================ 293.24 Info: useSync: 1 useProxySync: 0 PRESSURE: 42509000 571.903 -386.421 70.3686 -386.421 -185.963 -74.8133 70.3686 -74.8133 208.811 GPRESSURE: 42509000 591.959 -194.465 89.1369 -208.738 -100.801 -31.0398 271.071 -22.0269 222.753 PRESSAVG: 42509000 -1.78309 16.6726 -43.0662 16.6726 -24.7697 -18.0695 -43.0662 -18.0695 0.478289 GPRESSAVG: 42509000 -2.43627 15.1145 -42.134 15.6539 -24.4107 -18.4563 -43.5167 -17.405 0.170883 TIMING: 42509000 CPU: 293.484, 0.0085583/step Wall: 293.484, 0.0085583/step, 17.8084 hours remaining, 3676.585938 MB of memory in use. ENERGY: 42509000 1877.3735 10354.5790 6810.3443 77.7164 -67783.9073 -478.8776 0.0000 0.0000 22046.9404 -27095.8313 311.6046 -49142.7717 -26926.8843 310.2851 198.2505 237.9703 311724.4038 -8.6915 -8.8920 PRESSURE: 42509500 386.245 -67.8827 215.598 -67.8827 405.502 360.74 215.598 360.74 363.294 GPRESSURE: 42509500 541.69 -11.2321 177.35 32.9196 415.251 316.121 -188.492 448.548 287.62 PRESSAVG: 42509500 34.8688 1.88595 12.1184 1.88595 43.1645 -3.97211 12.1184 -3.97211 -5.52414 GPRESSAVG: 42509500 36.7704 0.647454 10.199 2.80373 43.9691 -4.24599 12.2494 -3.05479 -5.84843 TIMING: 42509500 CPU: 297.763, 0.00855743/step Wall: 297.763, 0.00855743/step, 17.8054 hours remaining, 3676.585938 MB of memory in use. ENERGY: 42509500 1811.3033 10268.3653 6857.8067 80.6703 -67693.0437 -579.2594 0.0000 0.0000 22006.5388 -27247.6186 311.0336 -49254.1574 -27070.6923 311.2874 385.0139 414.8537 311186.6225 24.1697 24.9637 WRITING COORDINATES TO DCD FILE AT STEP 42510000 WRITING COORDINATES TO RESTART FILE AT STEP 42510000 FINISHED WRITING RESTART COORDINATES The last position output (seq=42510000) takes 0.005 seconds, 3682.586 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 42510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42510000 -725.896 -170.837 289.244 -170.837 22.3297 31.8345 289.244 31.8345 -458.673 GPRESSURE: 42510000 -726.812 -114.302 291.776 -23.9667 -87.946 65.3497 244.776 148.307 -314.84 PRESSAVG: 42510000 30.3527 -47.6138 -59.3976 -47.6138 0.565849 9.27904 -59.3976 9.27904 -4.33663 GPRESSAVG: 42510000 29.7183 -48.6071 -60.2645 -48.5834 2.278 8.16758 -57.816 11.5378 -4.5054 TIMING: 42510000 CPU: 302.093, 0.00866022/step Wall: 302.093, 0.00866022/step, 18.0181 hours remaining, 3682.585938 MB of memory 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 1887.8300 10534.1948 6875.3798 85.1031 -67771.2577 -647.2091 0.0000 0.0000 21978.3280 -27057.6311 310.6348 -49035.9591 -26881.9807 310.3766 -387.4131 -376.5327 312250.3695 8.8606 9.1636 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42510000 LDB: ============= START OF LOAD BALANCING ============== 306.688 LDB: ============== END OF LOAD BALANCING =============== 306.688 LDB: =============== DONE WITH MIGRATION ================ 306.689 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 307.032 LDB: Largest compute 3009 load 0.040015 is 13.4% of average load 0.298982 LDB: Average compute 0.010235 is 3.4% of average load 0.298982 LDB: TIME 307.036 LOAD: AVG 0.298982 MAX 0.326777 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3682.59 MB LDB: TIME 307.038 LOAD: AVG 0.298982 MAX 0.326777 PROXIES: TOTAL 1123 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3682.59 MB LDB: TIME 307.043 LOAD: AVG 0.298982 MAX 0.315227 PROXIES: TOTAL 1122 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3682.59 MB LDB: ============== END OF LOAD BALANCING =============== 307.046 LDB: =============== DONE WITH MIGRATION ================ 307.048 Info: useSync: 1 useProxySync: 0 PRESSURE: 42510500 1236.98 82.7614 213.06 82.7614 58.6714 -17.1257 213.06 -17.1257 761.598 GPRESSURE: 42510500 1135.4 209.573 143.701 -55.5302 288.095 -51.6544 80.0146 83.8669 687.649 PRESSAVG: 42510500 -7.48608 -21.5001 55.9149 -21.5001 -6.58212 53.4492 55.9149 53.4492 -26.9456 GPRESSAVG: 42510500 -6.46793 -20.3812 57.1847 -23.9587 -5.47983 55.1105 56.4852 51.8692 -28.3478 TIMING: 42510500 CPU: 306.434, 0.00868167/step Wall: 306.434, 0.00868167/step, 18.0615 hours remaining, 3682.585938 MB of memory in use. ENERGY: 42510500 1832.9176 10383.8012 6852.4763 97.7868 -67854.4952 -388.7804 0.0000 0.0000 22156.8332 -26919.4605 313.1578 -49076.2937 -26749.7063 311.1347 685.7495 703.7157 311405.1873 -13.6713 -13.4318 PRESSURE: 42511000 439.637 -34.0745 23.7145 -34.0745 61.2875 31.4395 23.7145 31.4395 437.178 GPRESSURE: 42511000 352.875 22.069 -42.3838 3.18495 253.475 207.495 33.6553 162.661 454.154 PRESSAVG: 42511000 43.2078 9.24721 22.9919 9.24721 -39.1467 4.69797 22.9919 4.69797 -5.93239 GPRESSAVG: 42511000 43.9272 8.27641 23.7739 10.8397 -39.7578 4.43207 24.4231 5.32468 -4.3654 TIMING: 42511000 CPU: 310.687, 0.00850691/step Wall: 310.687, 0.00850692/step, 17.6967 hours remaining, 3682.585938 MB of memory in use. ENERGY: 42511000 1856.4104 10254.9096 6854.1205 76.5548 -67595.0612 -550.1532 0.0000 0.0000 21848.8403 -27254.3787 308.8047 -49103.2190 -27085.1699 310.8080 312.7009 353.5015 311411.1052 -0.6238 -0.0653 PRESSURE: 42511500 -85.1429 139.758 136.372 139.758 528.568 256.694 136.372 256.694 -231.888 GPRESSURE: 42511500 -18.9239 91.8643 102.542 121.594 609.448 428.258 24.5176 339.774 -324.372 PRESSAVG: 42511500 -34.738 -36.8641 -5.24813 -36.8641 90.1676 -77.5789 -5.24813 -77.5789 -19.1112 GPRESSAVG: 42511500 -33.6614 -36.893 -4.27012 -36.0923 89.842 -79.6834 -7.97902 -74.6827 -18.9548 TIMING: 42511500 CPU: 314.999, 0.00862362/step Wall: 314.999, 0.00862362/step, 17.9383 hours remaining, 3682.585938 MB of memory in use. ENERGY: 42511500 1922.7640 10267.2490 6874.5332 94.3989 -67699.1930 -495.4821 0.0000 0.0000 21930.2681 -27105.4618 309.9556 -49035.7300 -26937.0062 309.8105 70.5122 88.7176 311468.3619 12.1061 12.4086 LDB: ============= START OF LOAD BALANCING ============== 320.416 LDB: ============== END OF LOAD BALANCING =============== 320.416 LDB: =============== DONE WITH MIGRATION ================ 320.417 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 320.76 LDB: Largest compute 3273 load 0.037880 is 12.7% of average load 0.298402 LDB: Average compute 0.010182 is 3.4% of average load 0.298402 LDB: TIME 320.763 LOAD: AVG 0.298402 MAX 0.326303 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3682.59 MB LDB: TIME 320.765 LOAD: AVG 0.298402 MAX 0.326303 PROXIES: TOTAL 1122 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3682.59 MB LDB: TIME 320.768 LOAD: AVG 0.298402 MAX 0.314723 PROXIES: TOTAL 1120 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3682.59 MB LDB: ============== END OF LOAD BALANCING =============== 320.771 LDB: =============== DONE WITH MIGRATION ================ 320.774 Info: useSync: 1 useProxySync: 0 PRESSURE: 42512000 -4.30749 441.771 -13.2543 441.771 400.176 95.9002 -13.2543 95.9002 62.5006 GPRESSURE: 42512000 110.101 402.552 122.315 463.761 361.178 -9.32833 -43.0803 24.8456 8.75936 PRESSAVG: 42512000 -60.0235 -43.3084 -41.2273 -43.3084 28.074 -2.28902 -41.2273 -2.28902 -5.0482 GPRESSAVG: 42512000 -59.4839 -44.5161 -40.6359 -45.6871 28.8373 -2.68508 -41.8483 -3.33466 -4.67104 TIMING: 42512000 CPU: 319.313, 0.00862922/step Wall: 319.313, 0.00862922/step, 17.9488 hours remaining, 3682.585938 MB of memory in use. ENERGY: 42512000 1867.6748 10402.8165 6820.5687 90.6704 -67926.3802 -439.1243 0.0000 0.0000 21992.3270 -27191.4472 310.8327 -49183.7742 -27021.3911 310.6488 152.7897 160.0127 312343.1504 -12.3325 -11.7725 PRESSURE: 42512500 110.373 177.679 -400.379 177.679 213.638 0.486391 -400.379 0.486391 -639.017 GPRESSURE: 42512500 187.711 79.6618 -335.381 233.754 178.831 135.768 -481.176 150.428 -564.677 PRESSAVG: 42512500 -50.8749 16.7029 29.7287 16.7029 51.349 22.2958 29.7287 22.2958 -7.75197 GPRESSAVG: 42512500 -51.6446 16.1306 29.0306 17.4709 53.7526 23.3518 29.435 24.0038 -7.89323 TIMING: 42512500 CPU: 323.568, 0.00850911/step Wall: 323.568, 0.00850911/step, 17.6978 hours remaining, 3682.585938 MB of memory in use. ENERGY: 42512500 1863.0588 10270.0133 6931.2422 80.1014 -67681.2577 -715.2915 0.0000 0.0000 21803.2627 -27448.8709 308.1605 -49252.1336 -27271.8400 309.6251 -105.0020 -66.0449 310779.3351 -2.4259 -1.9284 PRESSURE: 42513000 -374.007 15.7621 158.641 15.7621 -455.357 188.194 158.641 188.194 -141.263 GPRESSURE: 42513000 -395.419 20.6854 58.8678 0.437393 -317.932 189.71 282.275 181.297 -127.463 PRESSAVG: 42513000 -31.3878 2.7369 -9.54064 2.7369 35.0387 -27.5061 -9.54064 -27.5061 11.6235 GPRESSAVG: 42513000 -29.6934 1.80669 -10.4352 2.88021 33.8925 -27.5074 -8.98939 -27.7512 13.0838 TIMING: 42513000 CPU: 327.871, 0.00860534/step Wall: 327.871, 0.00860535/step, 17.8967 hours remaining, 3682.585938 MB of memory in use. ENERGY: 42513000 1864.2246 10396.5789 6879.7296 78.9210 -67894.3780 -565.4146 0.0000 0.0000 21855.6766 -27384.6620 308.9013 -49240.3386 -27214.1690 309.6568 -323.5425 -280.2713 310922.2589 5.0915 5.7610 PRESSURE: 42513500 195.246 122.238 90.0914 122.238 -106.493 -152.369 90.0914 -152.369 -393.216 GPRESSURE: 42513500 217.323 -7.03151 -78.2488 123.386 -89.4578 67.8303 107.132 -191.433 -424.538 PRESSAVG: 42513500 -29.86 -5.30606 -13.2075 -5.30606 9.81247 -9.56081 -13.2075 -9.56081 -20.7331 GPRESSAVG: 42513500 -31.3457 -3.17968 -13.5961 -2.032 10.3587 -7.58694 -11.9935 -10.1108 -21.1508 TIMING: 42513500 CPU: 332.132, 0.00852218/step Wall: 332.132, 0.00852218/step, 17.7226 hours remaining, 3682.585938 MB of memory in use. ENERGY: 42513500 1892.6663 10454.7748 6849.5660 91.3381 -67897.6361 -540.5789 0.0000 0.0000 21837.8016 -27312.0682 308.6487 -49149.8698 -27144.9678 309.8229 -101.4875 -98.8911 311839.2989 -13.5935 -14.0459 LDB: ============= START OF LOAD BALANCING ============== 334.103 LDB: ============== END OF LOAD BALANCING =============== 334.103 LDB: =============== DONE WITH MIGRATION ================ 334.104 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 334.447 LDB: Largest compute 140 load 0.040009 is 13.4% of average load 0.298122 LDB: Average compute 0.010215 is 3.4% of average load 0.298122 LDB: TIME 334.451 LOAD: AVG 0.298122 MAX 0.324156 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3682.59 MB LDB: TIME 334.452 LOAD: AVG 0.298122 MAX 0.324156 PROXIES: TOTAL 1120 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3682.59 MB LDB: TIME 334.456 LOAD: AVG 0.298122 MAX 0.314345 PROXIES: TOTAL 1119 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3682.59 MB LDB: ============== END OF LOAD BALANCING =============== 334.459 LDB: =============== DONE WITH MIGRATION ================ 334.461 Info: useSync: 1 useProxySync: 0 PRESSURE: 42514000 67.7745 -128.22 8.26549 -128.22 -40.2275 -444.21 8.26549 -444.21 54.5656 GPRESSURE: 42514000 170.45 -195.81 71.6814 16.7342 -74.7693 -381.12 -186.087 -473.648 115.558 PRESSAVG: 42514000 17.0684 -21.8256 13.0487 -21.8256 2.96745 12.964 13.0487 12.964 2.96361 GPRESSAVG: 42514000 16.8199 -22.6389 15.8189 -21.3942 2.2784 14.7969 12.6236 11.0598 2.51197 TIMING: 42514000 CPU: 336.399, 0.00853392/step Wall: 336.399, 0.00853392/step, 17.7458 hours remaining, 3682.585938 MB of memory in use. ENERGY: 42514000 1844.0628 10398.8654 6882.7266 88.7506 -67609.0591 -642.6127 0.0000 0.0000 21961.8321 -27075.4343 310.4017 -49037.2664 -26901.8800 311.0378 27.3709 70.4128 311538.9135 7.6665 7.2034 PRESSURE: 42514500 -561.006 -122.635 10.5853 -122.635 -552.451 27.4932 10.5853 27.4932 128.468 GPRESSURE: 42514500 -644.921 -18.638 -186.375 -276.041 -371.77 -50.5043 -200.929 66.1961 74.4071 PRESSAVG: 42514500 8.4134 -50.1883 17.4411 -50.1883 48.6693 76.8191 17.4411 76.8191 14.2518 GPRESSAVG: 42514500 8.89116 -47.797 17.6286 -50.0773 50.4304 73.1935 17.2509 77.989 13.3941 TIMING: 42514500 CPU: 340.609, 0.00842121/step Wall: 340.609, 0.00842121/step, 17.5103 hours remaining, 3682.585938 MB of memory in use. ENERGY: 42514500 1940.8051 10370.0506 6818.5403 77.5251 -67411.2594 -906.5798 0.0000 0.0000 21787.0105 -27323.9077 307.9308 -49110.9182 -27157.7687 310.9127 -328.3293 -314.0944 311767.0054 23.7782 24.2385 WRITING COORDINATES TO DCD FILE AT STEP 42515000 WRITING COORDINATES TO RESTART FILE AT STEP 42515000 FINISHED WRITING RESTART COORDINATES The last position output (seq=42515000) takes 0.009 seconds, 3694.586 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 42515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42515000 -72.8088 -50.6791 95.9982 -50.6791 -115.221 339.24 95.9982 339.24 -225 GPRESSURE: 42515000 -19.8875 24.8959 92.9734 -113.463 -100.911 32.3501 75.1522 338.01 -237.818 PRESSAVG: 42515000 62.5527 44.0623 60.7778 44.0623 -14.3712 -11.3787 60.7778 -11.3787 -16.5883 GPRESSAVG: 42515000 61.6147 42.8747 60.0449 43.2821 -15.0315 -10.1899 62.4439 -10.4222 -17.0204 TIMING: 42515000 CPU: 344.94, 0.00866224/step Wall: 344.94, 0.00866224/step, 18.0102 hours remaining, 3694.585938 MB of memory 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 1949.8447 10382.6253 6847.4625 96.6360 -68073.1534 -284.6772 0.0000 0.0000 21911.5191 -27169.7429 309.6906 -49081.2621 -27006.2542 309.9960 -137.6764 -119.5389 311758.2872 10.5311 9.8543 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42515000 LDB: ============= START OF LOAD BALANCING ============== 347.807 LDB: ============== END OF LOAD BALANCING =============== 347.807 LDB: =============== DONE WITH MIGRATION ================ 347.808 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 348.151 LDB: Largest compute 87 load 0.040714 is 13.6% of average load 0.300129 LDB: Average compute 0.010191 is 3.4% of average load 0.300129 LDB: TIME 348.154 LOAD: AVG 0.300129 MAX 0.331912 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3694.59 MB LDB: TIME 348.156 LOAD: AVG 0.300129 MAX 0.331912 PROXIES: TOTAL 1119 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3694.59 MB LDB: TIME 348.16 LOAD: AVG 0.300129 MAX 0.316591 PROXIES: TOTAL 1120 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3694.59 MB LDB: ============== END OF LOAD BALANCING =============== 348.163 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 348.167 PRESSURE: 42515500 349.503 247.266 -333.745 247.266 -72.5978 -237.918 -333.745 -237.918 -162.127 GPRESSURE: 42515500 395.355 218.008 -366.509 156.43 29.9109 -239.985 -350.756 -203.682 -286.711 PRESSAVG: 42515500 4.01638 -36.0224 -2.3075 -36.0224 -23.241 -62.3589 -2.3075 -62.3589 47.7982 GPRESSAVG: 42515500 3.76958 -36.9584 -3.2288 -36.9549 -23.3013 -61.157 -3.65182 -62.336 48.7958 TIMING: 42515500 CPU: 349.256, 0.00863128/step Wall: 349.256, 0.00863128/step, 17.9447 hours remaining, 3694.585938 MB of memory in use. ENERGY: 42515500 1905.1022 10444.3931 6883.2677 86.8582 -67766.7923 -629.2463 0.0000 0.0000 21937.1335 -27139.2839 310.0526 -49076.4174 -26979.3342 311.1112 38.2593 46.1850 310765.1333 9.5245 9.7547 PRESSURE: 42516000 157.412 -252.112 -253.05 -252.112 -544.998 28.2618 -253.05 28.2618 -323.978 GPRESSURE: 42516000 211.046 -214.528 -14.8344 -15.8256 -336.111 29.3195 -507.865 -324.471 -454.785 PRESSAVG: 42516000 -29.7146 30.9868 -53.705 30.9868 22.8572 -0.934734 -53.705 -0.934734 -5.22859 GPRESSAVG: 42516000 -32.1277 30.4862 -54.1682 32.0725 22.4181 -2.80223 -53.1583 0.367407 -3.85162 TIMING: 42516000 CPU: 353.572, 0.00863084/step Wall: 353.572, 0.00863084/step, 17.9426 hours remaining, 3694.585938 MB of memory in use. ENERGY: 42516000 1924.7063 10296.5799 6870.6966 87.1279 -67807.3269 -528.2535 0.0000 0.0000 22030.8376 -27125.6322 311.3770 -49156.4698 -26945.9278 310.5827 -237.1879 -193.2835 311823.1428 -4.0287 -4.5204 PRESSURE: 42516500 268.138 -79.1507 -189.987 -79.1507 113.611 301.316 -189.987 301.316 -17.351 GPRESSURE: 42516500 336.847 17.603 -159.59 32.1219 18.5101 188.584 -263.253 333.051 78.9223 PRESSAVG: 42516500 -30.3043 -73.2294 -85.95 -73.2294 38.9846 -65.2416 -85.95 -65.2416 -3.42793 GPRESSAVG: 42516500 -28.458 -72.4975 -86.6504 -72.3066 38.4748 -64.7514 -84.6472 -65.5395 -5.27236 TIMING: 42516500 CPU: 357.877, 0.00861114/step Wall: 357.877, 0.00861114/step, 17.9004 hours remaining, 3694.585938 MB of memory in use. ENERGY: 42516500 1830.3628 10395.1310 6937.3533 85.5382 -67780.7775 -652.3219 0.0000 0.0000 21906.5441 -27278.1701 309.6203 -49184.7142 -27104.3278 310.8681 121.4661 144.7598 311471.4234 1.7508 1.5815 LDB: ============= START OF LOAD BALANCING ============== 361.583 LDB: ============== END OF LOAD BALANCING =============== 361.583 LDB: =============== DONE WITH MIGRATION ================ 361.584 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 361.932 LDB: Largest compute 3009 load 0.035848 is 11.9% of average load 0.301434 LDB: Average compute 0.010180 is 3.4% of average load 0.301434 LDB: TIME 361.936 LOAD: AVG 0.301434 MAX 0.340681 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3694.59 MB LDB: TIME 361.938 LOAD: AVG 0.301434 MAX 0.340681 PROXIES: TOTAL 1120 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3694.59 MB LDB: TIME 361.944 LOAD: AVG 0.301434 MAX 0.317959 PROXIES: TOTAL 1119 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3694.59 MB LDB: ============== END OF LOAD BALANCING =============== 361.946 LDB: =============== DONE WITH MIGRATION ================ 361.948 Info: useSync: 1 useProxySync: 0 PRESSURE: 42517000 -222.285 -285.833 -193.716 -285.833 -25.7571 -296.533 -193.716 -296.533 -25.991 GPRESSURE: 42517000 -134.678 -165.156 36.1601 -207.464 -50.9962 -478.839 -171.101 -299.287 -3.19661 PRESSAVG: 42517000 21.2631 -7.08227 -12.766 -7.08227 18.3479 -26.0465 -12.766 -26.0465 -9.78018 GPRESSAVG: 42517000 21.6454 -5.89731 -11.9395 -7.06824 20.147 -26.8983 -15.0965 -23.8377 -9.23385 TIMING: 42517000 CPU: 362.197, 0.008639/step Wall: 362.197, 0.008639/step, 17.9571 hours remaining, 3694.585938 MB of memory in use. ENERGY: 42517000 1837.2096 10333.0452 6831.8285 87.2013 -67663.0735 -660.6943 0.0000 0.0000 22038.2427 -27196.2404 311.4816 -49234.4832 -27027.9666 310.2352 -91.3445 -62.9568 311035.6172 9.9436 10.8528 PRESSURE: 42517500 358.787 -481.934 113.664 -481.934 -174.511 -145.008 113.664 -145.008 659.844 GPRESSURE: 42517500 342.963 -516.991 140.037 -244.072 -15.3594 -122.355 143.721 -231.495 578.183 PRESSAVG: 42517500 41.9338 -69.9412 -12.3084 -69.9412 9.48864 -21.3862 -12.3084 -21.3862 0.899287 GPRESSAVG: 42517500 40.6015 -72.1614 -10.514 -67.5775 7.95387 -18.8982 -10.7926 -23.8025 3.84752 TIMING: 42517500 CPU: 366.508, 0.00862203/step Wall: 366.508, 0.00862203/step, 17.9206 hours remaining, 3694.585938 MB of memory in use. ENERGY: 42517500 1842.4933 10446.1502 6864.0781 79.9147 -67875.0323 -620.5478 0.0000 0.0000 21824.1079 -27438.8359 308.4551 -49262.9438 -27275.8955 309.5428 281.3731 301.9288 310965.4888 17.4406 17.4676 PRESSURE: 42518000 -36.9477 335.12 305.294 335.12 31.8495 337.384 305.294 337.384 -451.042 GPRESSURE: 42518000 -13.0758 377.728 129.429 386.513 -1.68608 258.702 452.383 257.471 -341.166 PRESSAVG: 42518000 41.3438 -0.513191 29.1177 -0.513191 -20.9823 34.9266 29.1177 34.9266 -35.6814 GPRESSAVG: 42518000 41.906 0.160926 27.713 -1.1782 -21.5836 34.4545 27.9786 36.1891 -37.9737 TIMING: 42518000 CPU: 370.863, 0.0087118/step Wall: 370.863, 0.0087118/step, 18.106 hours remaining, 3694.585938 MB of memory in use. ENERGY: 42518000 1889.7657 10368.2300 6823.7875 81.0810 -67840.9093 -513.4204 0.0000 0.0000 21883.2540 -27308.2115 309.2911 -49191.4655 -27145.2204 309.6089 -152.0469 -118.6426 311439.5592 -5.1067 -5.8838 LDB: ============= START OF LOAD BALANCING ============== 375.432 LDB: ============== END OF LOAD BALANCING =============== 375.432 LDB: =============== DONE WITH MIGRATION ================ 375.433 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 375.795 LDB: Largest compute 2882 load 0.037766 is 12.3% of average load 0.306122 LDB: Average compute 0.010244 is 3.3% of average load 0.306122 LDB: TIME 375.797 LOAD: AVG 0.306122 MAX 0.338562 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3694.59 MB LDB: TIME 375.8 LOAD: AVG 0.306122 MAX 0.338562 PROXIES: TOTAL 1119 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3694.59 MB LDB: TIME 375.806 LOAD: AVG 0.306122 MAX 0.322813 PROXIES: TOTAL 1117 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3694.59 MB LDB: ============== END OF LOAD BALANCING =============== 375.808 LDB: =============== DONE WITH MIGRATION ================ 375.811 Info: useSync: 1 useProxySync: 0 PRESSURE: 42518500 -302.258 164.044 449.314 164.044 -383.98 -276.571 449.314 -276.571 -382.608 GPRESSURE: 42518500 -239.585 74.4152 523.24 128.174 -356.813 -444.733 281.371 -4.18404 -408.538 PRESSAVG: 42518500 65.2205 9.69957 -24.188 9.69957 -24.404 34.6546 -24.188 34.6546 -16.5954 GPRESSAVG: 42518500 65.9719 6.64506 -23.2418 12.0166 -25.6675 34.9716 -23.4942 35.1781 -14.7856 TIMING: 42518500 CPU: 375.235, 0.00874298/step Wall: 375.235, 0.00874298/step, 18.1696 hours remaining, 3694.585938 MB of memory in use. ENERGY: 42518500 1925.3664 10355.7290 6842.5466 96.1939 -67725.7776 -774.9463 0.0000 0.0000 21809.9549 -27470.9332 308.2551 -49280.8880 -27304.1486 310.3189 -356.2817 -334.9787 311433.1763 8.0737 8.5063 PRESSURE: 42519000 80.9546 31.0286 25.292 31.0286 138.448 -286.36 25.292 -286.36 85.0536 GPRESSURE: 42519000 197.254 -114.771 27.2499 -13.4254 175.279 -232.533 -83.087 -228.879 -37.696 PRESSAVG: 42519000 61.3141 38.354 -75.5477 38.354 -99.2174 -48.3954 -75.5477 -48.3954 27.8764 GPRESSAVG: 42519000 61.3545 39.5391 -75.9268 37.3141 -100.741 -48.8908 -78.0658 -47.6009 29.0658 TIMING: 42519000 CPU: 379.491, 0.0085122/step Wall: 379.491, 0.0085122/step, 17.6888 hours remaining, 3694.585938 MB of memory in use. ENERGY: 42519000 1857.7586 10419.4272 6782.0413 75.0528 -67831.1184 -610.6813 0.0000 0.0000 21856.9821 -27450.5378 308.9198 -49307.5199 -27279.3496 309.8168 101.4854 111.6124 311235.2200 -3.3423 -3.4404 PRESSURE: 42519500 -817.587 -396.137 -76.3443 -396.137 -378.229 3.32435 -76.3443 3.32435 124.948 GPRESSURE: 42519500 -853.857 -369.736 -177.264 -498.291 -284.898 75.8565 161.513 -113.503 61.8188 PRESSAVG: 42519500 42.109 -51.0139 -21.95 -51.0139 7.95783 -50.4213 -21.95 -50.4213 6.75873 GPRESSAVG: 42519500 40.9242 -50.6721 -20.4639 -51.8229 8.82315 -50.8047 -23.4813 -50.4485 7.49996 TIMING: 42519500 CPU: 383.751, 0.0085195/step Wall: 383.751, 0.0085195/step, 17.7028 hours remaining, 3694.585938 MB of memory in use. ENERGY: 42519500 1881.1765 10440.5532 6826.9691 74.6775 -67773.4869 -695.2515 0.0000 0.0000 21827.5069 -27417.8554 308.5032 -49245.3623 -27253.7457 309.3696 -356.9559 -358.9788 310528.8358 18.9418 19.0825 LDB: ============= START OF LOAD BALANCING ============== 389.15 LDB: ============== END OF LOAD BALANCING =============== 389.15 LDB: =============== DONE WITH MIGRATION ================ 389.151 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 389.492 LDB: Largest compute 3054 load 0.039517 is 13.2% of average load 0.299677 LDB: Average compute 0.010200 is 3.4% of average load 0.299677 LDB: TIME 389.496 LOAD: AVG 0.299677 MAX 0.331342 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3694.59 MB LDB: TIME 389.498 LOAD: AVG 0.299677 MAX 0.331342 PROXIES: TOTAL 1117 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3694.59 MB LDB: TIME 389.501 LOAD: AVG 0.299677 MAX 0.316015 PROXIES: TOTAL 1116 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3694.59 MB LDB: ============== END OF LOAD BALANCING =============== 389.504 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 389.507 WRITING COORDINATES TO DCD FILE AT STEP 42520000 WRITING COORDINATES TO RESTART FILE AT STEP 42520000 FINISHED WRITING RESTART COORDINATES The last position output (seq=42520000) takes 0.004 seconds, 3694.586 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 42520000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42520000 -386.277 -14.6326 -233.162 -14.6326 559.214 -236.084 -233.162 -236.084 -342.048 GPRESSURE: 42520000 -238.287 87.1626 -56.2812 -51.4744 517.234 -308.642 -450.571 -71.7641 -367.323 PRESSAVG: 42520000 35.2004 -39.3415 3.97948 -39.3415 -24.4734 -10.9587 3.97948 -10.9587 18.687 GPRESSAVG: 42520000 34.6074 -38.6007 5.61457 -39.4598 -24.6212 -11.6633 2.89191 -8.81374 19.5885 TIMING: 42520000 CPU: 388.063, 0.00862429/step Wall: 388.063, 0.00862429/step, 17.9194 hours remaining, 3694.585938 MB of memory 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 1825.7914 10438.4465 6827.9005 73.9090 -67983.6179 -474.4801 0.0000 0.0000 21801.4666 -27490.5840 308.1351 -49292.0507 -27317.5283 309.6188 -56.3703 -29.4588 312287.0624 9.8047 9.8583 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42520000 PRESSURE: 42520500 33.8156 241.483 -41.9722 241.483 -248.734 -191.563 -41.9722 -191.563 -162.955 GPRESSURE: 42520500 50.1974 314.085 -200.453 340.274 -173.768 -192.549 -44.5784 -17.2126 -221.174 PRESSAVG: 42520500 34.1787 -99.7377 -32.9212 -99.7377 -8.99966 6.06549 -32.9212 6.06549 -25.0346 GPRESSAVG: 42520500 33.5561 -99.4358 -33.8688 -98.7165 -9.41107 6.90916 -34.6878 4.4061 -23.7465 TIMING: 42520500 CPU: 392.353, 0.008581/step Wall: 392.353, 0.008581/step, 17.8282 hours remaining, 3694.585938 MB of memory in use. ENERGY: 42520500 1892.3424 10334.6243 6864.7760 81.7773 -67768.7389 -600.5435 0.0000 0.0000 22030.2571 -27165.5053 311.3688 -49195.7624 -26991.0860 309.9197 -125.9576 -114.9146 311868.9672 0.0482 0.1328 PRESSURE: 42521000 2.27594 -220.862 338.716 -220.862 -427.779 -77.2581 338.716 -77.2581 -319.687 GPRESSURE: 42521000 149.656 -167.236 34.5251 -239.779 -421.805 -78.3607 113.232 63.073 -371.471 PRESSAVG: 42521000 46.8187 -8.76196 12.259 -8.76196 -90.7298 57.4464 12.259 57.4464 -3.61508 GPRESSAVG: 42521000 45.8329 -10.4939 11.7726 -11.6316 -91.2302 57.744 12.4876 56.6144 -3.13636 TIMING: 42521000 CPU: 396.619, 0.00853198/step Wall: 396.619, 0.00853198/step, 17.7252 hours remaining, 3694.585938 MB of memory in use. ENERGY: 42521000 1857.1522 10337.0921 6788.7759 90.2195 -67448.5748 -806.1712 0.0000 0.0000 21990.0700 -27191.4361 310.8008 -49181.5061 -27018.8562 310.6973 -248.3966 -214.5399 312415.8168 -15.8421 -16.1779 PRESSURE: 42521500 -65.6989 488.273 84.4266 488.273 31.6687 -234.87 84.4266 -234.87 528.374 GPRESSURE: 42521500 32.807 503.324 -63.5103 221.186 -60.7893 -205.899 59.4546 6.45388 566.139 PRESSAVG: 42521500 107.687 -86.4245 4.08688 -86.4245 -48.541 17.9346 4.08688 17.9346 18.8694 GPRESSAVG: 42521500 105.68 -87.677 2.80069 -85.5282 -49.8509 18.2274 3.39467 16.3228 18.1367 TIMING: 42521500 CPU: 400.939, 0.00863961/step Wall: 400.939, 0.00863961/step, 17.9476 hours remaining, 3694.585938 MB of memory in use. ENERGY: 42521500 1874.9632 10338.2489 6796.8705 93.5232 -67933.9221 -426.8526 0.0000 0.0000 21969.0750 -27288.0940 310.5040 -49257.1689 -27108.9858 310.4962 164.7811 179.3855 312045.9746 26.0050 24.6553 LDB: ============= START OF LOAD BALANCING ============== 402.913 LDB: ============== END OF LOAD BALANCING =============== 402.914 LDB: =============== DONE WITH MIGRATION ================ 402.915 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 403.261 LDB: Largest compute 3236 load 0.039861 is 13.4% of average load 0.298100 LDB: Average compute 0.010213 is 3.4% of average load 0.298100 LDB: TIME 403.264 LOAD: AVG 0.2981 MAX 0.330083 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3694.59 MB LDB: TIME 403.266 LOAD: AVG 0.2981 MAX 0.330083 PROXIES: TOTAL 1116 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3694.59 MB LDB: TIME 403.272 LOAD: AVG 0.2981 MAX 0.314368 PROXIES: TOTAL 1115 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3694.59 MB LDB: ============== END OF LOAD BALANCING =============== 403.274 LDB: =============== DONE WITH MIGRATION ================ 403.276 Info: useSync: 1 useProxySync: 0 PRESSURE: 42522000 633.893 -9.27855 42.6573 -9.27855 850.728 -227.81 42.6573 -227.81 294.525 GPRESSURE: 42522000 554.841 54.365 121.969 -47.8078 832.482 -168.612 63.833 -59.4065 429.887 PRESSAVG: 42522000 61.6397 -78.9336 -24.5234 -78.9336 -51.6645 -17.6204 -24.5234 -17.6204 -2.61064 GPRESSAVG: 42522000 62.5558 -77.4348 -24.7995 -77.0393 -54.1549 -18.5711 -25.5682 -18.1925 -2.46624 TIMING: 42522000 CPU: 405.24, 0.00860188/step Wall: 405.24, 0.00860188/step, 17.868 hours remaining, 3694.585938 MB of memory in use. ENERGY: 42522000 1911.0687 10372.2005 6837.7289 88.0700 -68144.0391 -389.5449 0.0000 0.0000 22076.1405 -27248.3754 312.0173 -49324.5160 -27086.1228 310.3339 593.0485 605.7367 310483.8973 2.4548 1.9782 PRESSURE: 42522500 946.053 -251.209 299.899 -251.209 764.253 122.616 299.899 122.616 -261.263 GPRESSURE: 42522500 1012.84 -332.457 328.421 -130.017 727.907 10.6128 274.439 29.8393 -242.031 PRESSAVG: 42522500 26.3161 -30.0631 -2.11142 -30.0631 -18.035 -38.9439 -2.11142 -38.9439 20.3775 GPRESSAVG: 42522500 26.2968 -32.4489 -2.9903 -32.5759 -17.4625 -39.7601 -3.01194 -40.8425 21.3395 TIMING: 42522500 CPU: 409.519, 0.00855667/step Wall: 409.519, 0.00855667/step, 17.7729 hours remaining, 3694.585938 MB of memory in use. ENERGY: 42522500 1848.6871 10365.2716 6863.3815 80.8937 -67899.8249 -451.5889 0.0000 0.0000 21977.2026 -27215.9773 310.6189 -49193.1799 -27042.4134 310.5180 483.0146 499.5724 310869.6431 9.5529 10.0579 PRESSURE: 42523000 323.866 -131.681 -170.532 -131.681 404.792 -1.77013 -170.532 -1.77013 -34.446 GPRESSURE: 42523000 353.286 -96.422 -348.79 -61.9541 381.419 -59.6382 -169.049 339.732 -48.574 PRESSAVG: 42523000 -58.0823 -53.0765 61.9764 -53.0765 48.6296 -24.5022 61.9764 -24.5022 0.814368 GPRESSAVG: 42523000 -56.6787 -53.9053 59.8413 -53.7427 48.3028 -23.3623 63.1249 -24.744 0.128518 TIMING: 42523000 CPU: 413.846, 0.00865539/step Wall: 413.846, 0.00865539/step, 17.9768 hours remaining, 3694.585938 MB of memory in use. ENERGY: 42523000 1886.1176 10400.3522 6842.9735 77.6453 -67998.6838 -342.4523 0.0000 0.0000 22085.5795 -27048.4681 312.1507 -49134.0476 -26879.8562 310.9375 231.4038 228.7103 311089.5654 -2.8794 -2.7491 LDB: ============= START OF LOAD BALANCING ============== 416.667 LDB: ============== END OF LOAD BALANCING =============== 416.667 LDB: =============== DONE WITH MIGRATION ================ 416.668 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 417.012 LDB: Largest compute 130 load 0.040847 is 13.7% of average load 0.298949 LDB: Average compute 0.010227 is 3.4% of average load 0.298949 LDB: TIME 417.015 LOAD: AVG 0.298949 MAX 0.325764 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3694.59 MB LDB: TIME 417.017 LOAD: AVG 0.298949 MAX 0.325764 PROXIES: TOTAL 1115 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3694.59 MB LDB: TIME 417.021 LOAD: AVG 0.298949 MAX 0.315346 PROXIES: TOTAL 1112 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3694.59 MB LDB: ============== END OF LOAD BALANCING =============== 417.023 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 417.026 PRESSURE: 42523500 -167.057 -252.213 -172.033 -252.213 635.893 -243.223 -172.033 -243.223 -23.155 GPRESSURE: 42523500 -21.2319 -41.4294 -191.479 -154.975 497.56 -149.61 -124.831 -383.507 26.0617 PRESSAVG: 42523500 -42.4123 -88.8457 10.3428 -88.8457 68.5486 -36.4554 10.3428 -36.4554 -14.0842 GPRESSAVG: 42523500 -43.0756 -91.0232 10.1029 -87.5704 68.0418 -36.9761 11.1131 -37.0727 -12.3801 TIMING: 42523500 CPU: 418.16, 0.00862841/step Wall: 418.16, 0.00862841/step, 17.9195 hours remaining, 3694.585938 MB of memory in use. ENERGY: 42523500 1884.9501 10317.9866 6823.2241 79.7059 -67725.0919 -693.9916 0.0000 0.0000 21976.8875 -27336.3293 310.6145 -49313.2168 -27163.1445 310.7903 148.5605 167.4633 311044.6285 4.0174 4.1954 PRESSURE: 42524000 -59.737 195.133 -210.383 195.133 711.723 13.4543 -210.383 13.4543 692.571 GPRESSURE: 42524000 109.231 179.815 -272.295 129.17 643.493 -119.704 -330.067 -18.5988 692.281 PRESSAVG: 42524000 -14.701 -54.4739 -32.5115 -54.4739 -10.925 33.5606 -32.5115 33.5606 -2.74021 GPRESSAVG: 42524000 -12.9338 -51.3797 -31.9269 -54.4882 -12.0808 34.6224 -34.0187 33.1641 -1.82529 TIMING: 42524000 CPU: 422.42, 0.00851894/step Wall: 422.42, 0.00851894/step, 17.691 hours remaining, 3694.585938 MB of memory in use. ENERGY: 42524000 1766.5442 10318.6176 6802.4168 80.4268 -67878.9918 -577.2032 0.0000 0.0000 22059.5592 -27428.6305 311.7829 -49488.1897 -27251.4628 309.8592 448.1855 481.6681 310936.5778 -9.4554 -8.9466 PRESSURE: 42524500 128.107 -133.849 -33.1766 -133.849 61.9693 -200.532 -33.1766 -200.532 334.471 GPRESSURE: 42524500 129.953 -249.763 251.565 -251.543 82.3532 -323.753 -191.519 -134.733 380.454 PRESSAVG: 42524500 -7.33214 -84.8111 -7.27086 -84.8111 -0.509956 4.48244 -7.27086 4.48244 -27.8401 GPRESSAVG: 42524500 -7.06009 -85.4824 -6.72021 -85.2046 -1.05859 3.09416 -5.62915 1.26786 -27.489 TIMING: 42524500 CPU: 426.696, 0.0085531/step Wall: 426.696, 0.0085531/step, 17.7608 hours remaining, 3694.585938 MB of memory in use. ENERGY: 42524500 1803.7246 10358.4855 6834.9706 82.0430 -67984.4369 -573.7179 0.0000 0.0000 22023.2795 -27455.6516 311.2702 -49478.9311 -27278.1056 310.0774 174.8493 197.5867 310067.8222 -11.8941 -11.8692 LDB: ============= START OF LOAD BALANCING ============== 430.43 LDB: ============== END OF LOAD BALANCING =============== 430.43 LDB: =============== DONE WITH MIGRATION ================ 430.431 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 430.776 LDB: Largest compute 2882 load 0.039643 is 13.2% of average load 0.299278 LDB: Average compute 0.010239 is 3.4% of average load 0.299278 LDB: TIME 430.779 LOAD: AVG 0.299278 MAX 0.325886 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3694.59 MB LDB: TIME 430.781 LOAD: AVG 0.299278 MAX 0.325886 PROXIES: TOTAL 1112 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3694.59 MB LDB: TIME 430.786 LOAD: AVG 0.299278 MAX 0.315717 PROXIES: TOTAL 1115 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3694.59 MB LDB: ============== END OF LOAD BALANCING =============== 430.789 LDB: =============== DONE WITH MIGRATION ================ 430.792 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42525000 WRITING COORDINATES TO RESTART FILE AT STEP 42525000 FINISHED WRITING RESTART COORDINATES The last position output (seq=42525000) takes 0.004 seconds, 3706.586 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 42525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42525000 371.01 -442.696 -91.6161 -442.696 875.639 190.572 -91.6161 190.572 952.801 GPRESSURE: 42525000 472.756 -343.296 -211.369 -658.987 764.317 270.01 -26.5844 305.981 1085.63 PRESSAVG: 42525000 -46.7792 -30.9346 13.0219 -30.9346 16.3401 -20.8219 13.0219 -20.8219 23.3213 GPRESSAVG: 42525000 -48.1596 -31.6153 11.7715 -31.9455 18.6371 -20.988 13.5211 -18.8798 23.7825 TIMING: 42525000 CPU: 431.063, 0.0087325/step Wall: 431.063, 0.0087325/step, 18.1321 hours remaining, 3706.585938 MB of memory 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 1813.2035 10437.4134 6849.8193 78.3163 -68129.7777 -463.3052 0.0000 0.0000 21986.7816 -27427.5488 310.7543 -49414.3304 -27265.3136 310.3384 733.1503 774.2352 309893.3787 -2.3726 -1.9133 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42525000 PRESSURE: 42525500 -366.585 -27.4513 -115.949 -27.4513 491.089 40.9636 -115.949 40.9636 99.939 GPRESSURE: 42525500 -314.538 -87.5625 -193.325 30.3829 533.958 65.8463 25.8384 -219.224 16.937 PRESSAVG: 42525500 -32.9223 -71.2255 -54.2988 -71.2255 38.8738 76.0813 -54.2988 76.0813 5.01205 GPRESSAVG: 42525500 -31.1543 -72.5715 -55.7181 -68.6448 39.3913 76.0847 -52.6363 72.241 3.79504 TIMING: 42525500 CPU: 435.338, 0.00855067/step Wall: 435.338, 0.00855067/step, 17.7533 hours remaining, 3706.585938 MB of memory in use. ENERGY: 42525500 1892.7754 10380.5565 6847.9673 82.7699 -68023.7817 -657.4008 0.0000 0.0000 21907.5100 -27569.6035 309.6339 -49477.1135 -27392.7558 309.7589 74.8144 78.7859 311443.4689 3.6545 4.0107 PRESSURE: 42526000 599.974 -80.4451 166.11 -80.4451 -143.378 -513.991 166.11 -513.991 -416.671 GPRESSURE: 42526000 562.002 -97.2546 29.3935 -70.3304 -28.2866 -480.119 207.724 -363.997 -368.449 PRESSAVG: 42526000 50.0784 -41.2791 10.7882 -41.2791 -43.9974 39.8009 10.7882 39.8009 2.69994 GPRESSAVG: 42526000 49.5831 -42.8857 11.6434 -39.2491 -43.6308 41.4938 7.85048 41.7535 3.12788 TIMING: 42526000 CPU: 439.601, 0.00852641/step Wall: 439.601, 0.00852641/step, 17.7018 hours remaining, 3706.585938 MB of memory in use. ENERGY: 42526000 1847.2555 10376.9320 6904.1380 75.0591 -67772.6319 -643.8440 0.0000 0.0000 21896.0170 -27317.0744 309.4715 -49213.0914 -27145.6148 309.1629 13.3082 55.0889 312971.0069 2.9270 3.0267 LDB: ============= START OF LOAD BALANCING ============== 444.184 LDB: ============== END OF LOAD BALANCING =============== 444.184 LDB: =============== DONE WITH MIGRATION ================ 444.185 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 444.529 LDB: Largest compute 87 load 0.041779 is 14.0% of average load 0.298844 LDB: Average compute 0.010218 is 3.4% of average load 0.298844 LDB: TIME 444.532 LOAD: AVG 0.298844 MAX 0.329782 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3706.59 MB LDB: TIME 444.534 LOAD: AVG 0.298844 MAX 0.329782 PROXIES: TOTAL 1115 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3706.59 MB LDB: TIME 444.539 LOAD: AVG 0.298844 MAX 0.315207 PROXIES: TOTAL 1115 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3706.59 MB LDB: ============== END OF LOAD BALANCING =============== 444.542 LDB: =============== DONE WITH MIGRATION ================ 444.544 Info: useSync: 1 useProxySync: 0 PRESSURE: 42526500 -116.18 -510.788 3.49325 -510.788 449.092 -272.697 3.49325 -272.697 -47.0572 GPRESSURE: 42526500 -173.457 -511.121 146.606 -409.131 385.235 -170.217 19.8515 -457.939 72.9033 PRESSAVG: 42526500 27.7912 23.1359 -67.2976 23.1359 -37.6812 -46.8176 -67.2976 -46.8176 16.7825 GPRESSAVG: 42526500 27.3487 24.0021 -67.9799 21.4931 -35.9574 -45.4424 -64.5198 -49.3172 15.8204 TIMING: 42526500 CPU: 443.927, 0.00865098/step Wall: 443.927, 0.00865098/step, 17.9592 hours remaining, 3706.585938 MB of memory in use. ENERGY: 42526500 1862.4851 10363.4018 6893.5592 78.4240 -67841.7618 -652.1537 0.0000 0.0000 22031.0940 -27264.9512 311.3806 -49296.0452 -27097.3874 310.3163 95.2849 94.8937 310597.8879 2.2975 2.4039 PRESSURE: 42527000 -353.095 -7.34349 -150.486 -7.34349 -592.52 299.77 -150.486 299.77 206.39 GPRESSURE: 42527000 -428.187 -245.465 -127.605 -72.735 -595.178 262.709 -209.529 371.072 231.01 PRESSAVG: 42527000 65.3979 -33.7267 17.622 -33.7267 -1.69141 113.294 17.622 113.294 -13.0914 GPRESSAVG: 42527000 66.5155 -32.9236 19.0821 -34.0834 -3.86215 112.491 19.04 114.855 -11.7945 TIMING: 42527000 CPU: 448.226, 0.00859795/step Wall: 448.226, 0.00859795/step, 17.8479 hours remaining, 3706.585938 MB of memory in use. ENERGY: 42527000 1915.4751 10406.2256 6899.4260 80.1351 -67684.4054 -815.6379 0.0000 0.0000 21823.3407 -27375.4407 308.4443 -49198.7815 -27202.0947 311.2428 -246.4084 -264.1183 311137.6268 16.8717 16.9529 PRESSURE: 42527500 217.256 122.837 422.106 122.837 -704.088 -27.3833 422.106 -27.3833 105.765 GPRESSURE: 42527500 179.714 131.55 369.878 67.4562 -552.034 57.1937 638.968 73.3808 86.7783 PRESSAVG: 42527500 49.1663 -54.6062 57.225 -54.6062 -23.9191 -21.1826 57.225 -21.1826 -2.61984 GPRESSAVG: 42527500 47.5403 -53.5877 57.0071 -53.4875 -22.6788 -21.1714 58.98 -21.4892 -3.14658 TIMING: 42527500 CPU: 452.493, 0.00853518/step Wall: 452.493, 0.00853518/step, 17.7164 hours remaining, 3706.585938 MB of memory in use. ENERGY: 42527500 1902.1875 10375.7868 6885.8144 78.9207 -68138.9984 -327.5970 0.0000 0.0000 21911.1807 -27312.7053 309.6858 -49223.8860 -27138.3418 310.1874 -127.0223 -95.1804 310965.0159 7.5425 7.2383 LDB: ============= START OF LOAD BALANCING ============== 457.894 LDB: ============== END OF LOAD BALANCING =============== 457.894 LDB: =============== DONE WITH MIGRATION ================ 457.895 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 458.237 LDB: Largest compute 3055 load 0.038178 is 12.7% of average load 0.300178 LDB: Average compute 0.010252 is 3.4% of average load 0.300178 LDB: TIME 458.24 LOAD: AVG 0.300178 MAX 0.328761 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3706.59 MB LDB: TIME 458.242 LOAD: AVG 0.300178 MAX 0.328761 PROXIES: TOTAL 1115 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3706.59 MB LDB: TIME 458.247 LOAD: AVG 0.300178 MAX 0.316543 PROXIES: TOTAL 1113 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3706.59 MB LDB: ============== END OF LOAD BALANCING =============== 458.249 LDB: =============== DONE WITH MIGRATION ================ 458.251 Info: useSync: 1 useProxySync: 0 PRESSURE: 42528000 -136.949 -74.3676 424.855 -74.3676 -287.279 -168.799 424.855 -168.799 -304.413 GPRESSURE: 42528000 -34.1351 -71.8484 198.615 -99.5804 -289.95 -66.8343 377.764 -252.538 -367.219 PRESSAVG: 42528000 -64.2808 -24.9704 54.2274 -24.9704 2.99775 -40.9001 54.2274 -40.9001 -24.0811 GPRESSAVG: 42528000 -61.7147 -25.5645 54.5006 -23.0218 -0.679925 -40.8304 52.0054 -40.7904 -23.2222 TIMING: 42528000 CPU: 456.789, 0.00859178/step Wall: 456.789, 0.00859178/step, 17.8327 hours remaining, 3706.585938 MB of memory in use. ENERGY: 42528000 1867.6434 10360.9855 6869.5104 66.0349 -67696.1087 -750.4071 0.0000 0.0000 21956.5233 -27325.8182 310.3266 -49282.3415 -27160.8409 310.1855 -242.8805 -230.4347 310116.5461 -28.4547 -28.5389 PRESSURE: 42528500 -64.0238 199.74 31.2992 199.74 777.652 174.434 31.2992 174.434 590.038 GPRESSURE: 42528500 -21.4733 340.921 -194.311 224.69 836.861 49.1603 91.7501 146.192 521.239 PRESSAVG: 42528500 -37.4684 -8.33888 9.84907 -8.33888 56.868 -8.63523 9.84907 -8.63523 17.7708 GPRESSAVG: 42528500 -38.0822 -8.11219 11.2927 -12.2273 57.3586 -8.63112 9.40841 -8.05915 17.1337 TIMING: 42528500 CPU: 461.066, 0.00855281/step Wall: 461.066, 0.00855281/step, 17.7506 hours remaining, 3706.585938 MB of memory in use. ENERGY: 42528500 1855.8212 10417.5895 6838.8510 76.5688 -67931.9955 -617.6649 0.0000 0.0000 22063.3434 -27297.4865 311.8364 -49360.8300 -27127.0642 310.5652 434.5555 445.5423 309051.5755 12.3901 12.1367 PRESSURE: 42529000 258.304 156.404 179.622 156.404 519.262 5.59801 179.622 5.59801 383.162 GPRESSURE: 42529000 355.601 143.731 72.0254 163.545 606.37 122.602 146.233 -50.8717 270.98 PRESSAVG: 42529000 -10.3557 54.0768 -22.1145 54.0768 24.67 57.4181 -22.1145 57.4181 -13.6239 GPRESSAVG: 42529000 -10.3797 54.8552 -23.795 55.6739 26.4559 57.68 -21.9359 57.274 -15.9525 TIMING: 42529000 CPU: 465.292, 0.00845218/step Wall: 465.292, 0.00845218/step, 17.5406 hours remaining, 3706.585938 MB of memory in use. ENERGY: 42529000 1883.6013 10458.5717 6851.7562 77.6889 -67964.0899 -405.4803 0.0000 0.0000 21830.7563 -27267.1958 308.5491 -49097.9521 -27097.7737 309.8241 386.9091 410.9837 311580.9223 0.2302 0.0412 PRESSURE: 42529500 255.497 -209.815 374.975 -209.815 -317.16 -346.959 374.975 -346.959 -0.357761 GPRESSURE: 42529500 306.316 -208.414 328.93 -49.8114 -316.956 -288.054 301.276 -283.903 44.7537 PRESSAVG: 42529500 24.3317 44.8658 -31.0804 44.8658 -41.2697 -33.7613 -31.0804 -33.7613 28.2964 GPRESSAVG: 42529500 27.0278 42.1838 -31.158 45.4216 -40.1155 -34.6549 -32.9861 -34.9514 26.9913 TIMING: 42529500 CPU: 469.558, 0.00853304/step Wall: 469.558, 0.00853304/step, 17.7073 hours remaining, 3706.585938 MB of memory in use. ENERGY: 42529500 1835.3925 10256.7127 6886.3931 95.2832 -67760.3292 -494.9016 0.0000 0.0000 21816.4073 -27365.0421 308.3463 -49181.4494 -27199.5050 309.3447 -20.6736 11.3712 310802.9357 3.7862 4.6345 LDB: ============= START OF LOAD BALANCING ============== 471.529 LDB: ============== END OF LOAD BALANCING =============== 471.529 LDB: =============== DONE WITH MIGRATION ================ 471.53 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 471.884 LDB: Largest compute 3055 load 0.037773 is 12.4% of average load 0.303788 LDB: Average compute 0.010210 is 3.4% of average load 0.303788 LDB: TIME 471.887 LOAD: AVG 0.303788 MAX 0.340175 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3706.59 MB LDB: TIME 471.889 LOAD: AVG 0.303788 MAX 0.340175 PROXIES: TOTAL 1113 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3706.59 MB LDB: TIME 471.896 LOAD: AVG 0.303788 MAX 0.320491 PROXIES: TOTAL 1112 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3706.59 MB LDB: ============== END OF LOAD BALANCING =============== 471.899 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 471.903 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 147.135 -118.621 163.982 -118.621 -280.879 176.657 163.982 176.657 -112.815 GPRESSURE: 42530000 64.9255 -70.2254 116.796 -78.1363 -70.8925 -87.3769 172.566 83.4063 -169.796 PRESSAVG: 42530000 -23.106 42.438 3.00046 42.438 -39.1697 4.36619 3.00046 4.36619 -2.56855 GPRESSAVG: 42530000 -24.3846 40.9265 1.65823 42.0287 -38.2279 4.52893 1.7139 6.2181 -3.09952 TIMING: 42530000 CPU: 473.922, 0.008728/step Wall: 473.922, 0.008728/step, 18.1106 hours remaining, 3712.585938 MB of memory 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 1917.9258 10329.0888 6884.9259 86.6998 -67794.0916 -623.0590 0.0000 0.0000 21720.2734 -27478.2370 306.9876 -49198.5104 -27322.6969 309.4171 -82.1866 -58.5876 312007.4773 -21.6147 -21.9040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42530000 PRESSURE: 42530500 511.66 -85.2963 -317.555 -85.2963 507.867 -272.822 -317.555 -272.822 -271.513 GPRESSURE: 42530500 498.125 -39.8061 -318.907 -67.6426 478.075 -282.104 -501.507 -94.2097 -146.056 PRESSAVG: 42530500 -14.0604 -18.6665 -2.12892 -18.6665 22.398 -8.06585 -2.12892 -8.06585 -18.8449 GPRESSAVG: 42530500 -13.5483 -16.1069 -2.46603 -18.4617 22.0814 -4.07896 -2.56888 -7.58401 -18.8223 TIMING: 42530500 CPU: 478.275, 0.00870551/step Wall: 478.275, 0.00870551/step, 18.0627 hours remaining, 3712.585938 MB of memory in use. ENERGY: 42530500 1892.1494 10313.8289 6891.5833 91.2671 -67704.7338 -619.2948 0.0000 0.0000 21751.6881 -27383.5118 307.4316 -49135.1999 -27207.8965 308.9005 249.3380 276.7146 310236.4864 -3.5024 -3.4297 PRESSURE: 42531000 619.196 62.2353 -258.433 62.2353 266.755 -19.6758 -258.433 -19.6758 400.598 GPRESSURE: 42531000 653.063 20.5585 -245.391 -3.10531 338.367 17.2293 -335.799 -51.645 300.055 PRESSAVG: 42531000 -3.75367 -6.45188 -17.181 -6.45188 30.3744 -62.8511 -17.181 -62.8511 -10.9921 GPRESSAVG: 42531000 -3.97696 -4.14594 -16.005 -8.72995 30.6237 -61.2265 -16.7395 -62.9876 -11.5996 TIMING: 42531000 CPU: 482.608, 0.00866687/step Wall: 482.608, 0.00866687/step, 17.9813 hours remaining, 3712.585938 MB of memory in use. ENERGY: 42531000 1847.0375 10381.0287 6839.2180 81.0641 -67499.2725 -671.6726 0.0000 0.0000 21969.2413 -27053.3556 310.5064 -49022.5969 -26887.5108 310.7285 428.8498 430.4951 311305.6294 5.2095 5.0157 LDB: ============= START OF LOAD BALANCING ============== 485.458 LDB: ============== END OF LOAD BALANCING =============== 485.458 LDB: =============== DONE WITH MIGRATION ================ 485.459 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 485.823 LDB: Largest compute 3236 load 0.036588 is 12.1% of average load 0.303628 LDB: Average compute 0.010220 is 3.4% of average load 0.303628 LDB: TIME 485.826 LOAD: AVG 0.303628 MAX 0.33941 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3712.59 MB LDB: TIME 485.828 LOAD: AVG 0.303628 MAX 0.33941 PROXIES: TOTAL 1112 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3712.59 MB LDB: TIME 485.833 LOAD: AVG 0.303628 MAX 0.320252 PROXIES: TOTAL 1110 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3712.59 MB LDB: ============== END OF LOAD BALANCING =============== 485.836 LDB: =============== DONE WITH MIGRATION ================ 485.838 Info: useSync: 1 useProxySync: 0 PRESSURE: 42531500 -215.571 -133.126 -127.281 -133.126 -44.9126 240.585 -127.281 240.585 146.658 GPRESSURE: 42531500 -295.198 -142.024 -51.9466 -179.874 -26.0818 192.922 110.798 464.189 232.952 PRESSAVG: 42531500 -27.3616 -6.59927 -2.18157 -6.59927 30.2633 -97.7678 -2.18157 -97.7678 -1.72294 GPRESSAVG: 42531500 -27.8462 -7.13562 -1.62655 -6.85937 31.4868 -99.1708 -2.07653 -97.1023 -3.35979 TIMING: 42531500 CPU: 486.968, 0.00871826/step Wall: 486.968, 0.00871826/step, 18.0868 hours remaining, 3712.585938 MB of memory in use. ENERGY: 42531500 1879.7297 10380.1737 6842.1586 81.3269 -67648.9171 -604.1431 0.0000 0.0000 21947.1467 -27122.5246 310.1941 -49069.6713 -26963.3768 310.1966 -37.9420 -29.4427 311810.7943 0.3929 0.0936 PRESSURE: 42532000 73.703 -179.912 -13.9268 -179.912 186.433 -75.0682 -13.9268 -75.0682 -640.679 GPRESSURE: 42532000 84.7128 196.814 34.1799 -178.916 221.25 -21.844 -88.5874 -258.609 -567.771 PRESSAVG: 42532000 -50.0349 -6.01418 51.4698 -6.01418 2.55951 -54.6553 51.4698 -54.6553 6.77569 GPRESSAVG: 42532000 -49.5449 -7.04088 51.3756 -5.46945 0.000193389 -54.1713 48.7578 -57.1165 6.44194 TIMING: 42532000 CPU: 491.272, 0.00860833/step Wall: 491.272, 0.00860833/step, 17.8575 hours remaining, 3712.585938 MB of memory in use. ENERGY: 42532000 1885.8747 10455.8504 6866.2193 78.7333 -67583.3654 -657.5415 0.0000 0.0000 21994.6029 -26959.6264 310.8649 -48954.2292 -26787.4042 310.9323 -126.8476 -87.2695 311997.6172 -13.5666 -14.3676 PRESSURE: 42532500 316.209 -391.141 114.268 -391.141 285.44 169.18 114.268 169.18 -315.207 GPRESSURE: 42532500 243.986 -461.757 229.941 -303.29 327.629 31.3514 30.2185 78.8412 -214.992 PRESSAVG: 42532500 1.53414 12.3853 61.4413 12.3853 12.8692 -24.9308 61.4413 -24.9308 7.59693 GPRESSAVG: 42532500 1.04969 12.826 60.084 12.9592 12.9631 -24.9238 63.2048 -23.7532 6.7056 TIMING: 42532500 CPU: 495.552, 0.00856128/step Wall: 495.552, 0.00856128/step, 17.7587 hours remaining, 3712.585938 MB of memory in use. ENERGY: 42532500 1842.0418 10400.0536 6808.3622 80.3318 -67744.1664 -560.1560 0.0000 0.0000 21964.7294 -27208.8036 310.4426 -49173.5330 -27039.4935 311.6713 95.4807 118.8744 310644.0192 7.3334 6.9061 LDB: ============= START OF LOAD BALANCING ============== 499.228 LDB: ============== END OF LOAD BALANCING =============== 499.228 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 499.23 LDB: ============= START OF LOAD BALANCING ============== 499.579 LDB: Largest compute 156 load 0.037746 is 12.5% of average load 0.302608 LDB: Average compute 0.010225 is 3.4% of average load 0.302608 LDB: TIME 499.582 LOAD: AVG 0.302608 MAX 0.330103 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3712.59 MB LDB: TIME 499.584 LOAD: AVG 0.302608 MAX 0.330103 PROXIES: TOTAL 1110 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3712.59 MB LDB: TIME 499.589 LOAD: AVG 0.302608 MAX 0.319227 PROXIES: TOTAL 1110 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3712.59 MB LDB: ============== END OF LOAD BALANCING =============== 499.591 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 499.595 PRESSURE: 42533000 -106.775 -201.711 -61.0043 -201.711 -709.754 24.4559 -61.0043 24.4559 -931.832 GPRESSURE: 42533000 -242.742 81.9667 -16.3015 -312.579 -595.362 -42.2785 -60.4831 -24.1764 -927.405 PRESSAVG: 42533000 21.8717 6.05196 -2.27037 6.05196 -22.022 -50.8214 -2.27037 -50.8214 -22.2919 GPRESSAVG: 42533000 22.2879 6.54339 -2.03356 4.06737 -22.4399 -51.8216 -2.63546 -50.1201 -22.0749 TIMING: 42533000 CPU: 499.871, 0.00863818/step Wall: 499.871, 0.00863818/step, 17.917 hours remaining, 3712.585938 MB of memory in use. ENERGY: 42533000 1937.3052 10484.3962 6813.6056 81.2788 -67495.7470 -933.2992 0.0000 0.0000 22010.1895 -27102.2709 311.0851 -49112.4604 -26929.5773 311.0624 -582.7870 -588.5027 311037.6629 -7.4807 -7.4090 PRESSURE: 42533500 -13.3608 -100.897 690.123 -100.897 214.523 -129.979 690.123 -129.979 -242.701 GPRESSURE: 42533500 -13.1568 122.645 443.063 154.933 329.578 -54.3046 859.406 -296.303 -345.049 PRESSAVG: 42533500 17.3633 -31.4977 -9.12496 -31.4977 -39.2663 -102.672 -9.12496 -102.672 25.1841 GPRESSAVG: 42533500 17.7701 -32.4842 -10.2604 -30.1419 -37.9204 -99.6318 -11.0326 -101.356 24.2128 TIMING: 42533500 CPU: 504.211, 0.00867872/step Wall: 504.211, 0.00867872/step, 17.9999 hours remaining, 3712.585938 MB of memory in use. ENERGY: 42533500 1920.5034 10393.3975 6839.4410 93.2781 -67410.6159 -746.0459 0.0000 0.0000 22163.2222 -26746.8196 313.2481 -48910.0418 -26577.6625 311.5939 -13.8462 -9.5428 311422.2644 1.0937 1.3542 PRESSURE: 42534000 203.41 -346.741 -142.2 -346.741 120.887 -39.1935 -142.2 -39.1935 35.0837 GPRESSURE: 42534000 146.148 -7.43647 -172.064 -245.23 213.745 -18.8132 -49.9637 201.903 24.1401 PRESSAVG: 42534000 10.2037 -16.1739 16.03 -16.1739 9.53846 -72.432 16.03 -72.432 -17.5685 GPRESSAVG: 42534000 10.0494 -12.9784 16.3582 -18.5823 8.43739 -72.4746 16.0282 -71.1342 -17.28 TIMING: 42534000 CPU: 508.528, 0.00863522/step Wall: 508.528, 0.00863522/step, 17.9085 hours remaining, 3712.585938 MB of memory in use. ENERGY: 42534000 1874.7949 10269.8643 6890.8162 68.2870 -67860.2321 -576.1333 0.0000 0.0000 22029.4061 -27303.1970 311.3568 -49332.6031 -27129.8021 312.3984 119.7936 128.0111 309799.7121 0.7246 0.4023 LDB: ============= START OF LOAD BALANCING ============== 513.084 LDB: ============== END OF LOAD BALANCING =============== 513.085 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 513.087 LDB: ============= START OF LOAD BALANCING ============== 513.426 LDB: Largest compute 1150 load 0.043571 is 14.6% of average load 0.298978 LDB: Average compute 0.010254 is 3.4% of average load 0.298978 LDB: TIME 513.429 LOAD: AVG 0.298978 MAX 0.332863 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3712.59 MB LDB: TIME 513.431 LOAD: AVG 0.298978 MAX 0.332863 PROXIES: TOTAL 1110 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3712.59 MB LDB: TIME 513.436 LOAD: AVG 0.298978 MAX 0.315218 PROXIES: TOTAL 1109 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3712.59 MB LDB: ============== END OF LOAD BALANCING =============== 513.439 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 513.442 PRESSURE: 42534500 215.777 76.1604 544.201 76.1604 -401.074 -194.444 544.201 -194.444 -75.6325 GPRESSURE: 42534500 48.4471 224.711 444.627 57.9737 -160.422 -356.35 292.692 -224.911 -54.0776 PRESSAVG: 42534500 41.962 -22.3457 64.1745 -22.3457 -31.5143 29.4913 64.1745 29.4913 -0.335668 GPRESSAVG: 42534500 43.1512 -24.1666 63.7093 -20.514 -30.0288 28.7893 64.6825 29.5144 1.42821 TIMING: 42534500 CPU: 512.868, 0.0086801/step Wall: 512.868, 0.0086801/step, 18.0004 hours remaining, 3712.585938 MB of memory in use. ENERGY: 42534500 1887.7082 10207.1379 6858.4455 78.5251 -67792.6667 -642.6106 0.0000 0.0000 21987.0691 -27416.3915 310.7584 -49403.4606 -27244.2304 309.9910 -86.9765 -55.3508 310357.1936 3.3707 4.8502 WRITING COORDINATES TO DCD FILE AT STEP 42535000 WRITING COORDINATES TO RESTART FILE AT STEP 42535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42535000 655.19 -378.105 218.344 -378.105 186.226 309.472 218.344 309.472 -575.323 GPRESSURE: 42535000 539.402 -271.434 247.253 -231.455 166.52 341.403 35.7941 321.765 -430.897 PRESSAVG: 42535000 15.2737 17.2916 -3.49487 17.2916 -25.2025 3.52184 -3.49487 3.52184 -15.504 GPRESSAVG: 42535000 15.6264 17.1907 -3.79524 16.0639 -23.0551 4.10166 -3.14519 4.05916 -16.4403 TIMING: 42535000 CPU: 517.184, 0.00863159/step Wall: 517.184, 0.00863159/step, 17.8986 hours remaining, 3712.585938 MB of memory 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 1822.1140 10235.7848 6822.6247 76.4862 -67579.0974 -725.1158 0.0000 0.0000 21929.9844 -27417.2191 309.9516 -49347.2034 -27250.6932 309.8590 88.6977 91.6748 310384.3790 -8.4776 -7.9563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42535000 PRESSURE: 42535500 -135.595 -111.254 52.0715 -111.254 630.845 311.482 52.0715 311.482 159.703 GPRESSURE: 42535500 113.244 -300.054 124.032 -14.2131 497.72 284.922 -32.6816 373.111 117.746 PRESSAVG: 42535500 28.1083 -98.1747 54.9772 -98.1747 -32.5986 -0.772722 54.9772 -0.772722 -0.985953 GPRESSAVG: 42535500 29.796 -95.098 54.3865 -97.7988 -33.115 -0.251825 55.6246 0.216801 -0.249089 TIMING: 42535500 CPU: 521.477, 0.00858576/step Wall: 521.477, 0.00858576/step, 17.8023 hours remaining, 3712.585938 MB of memory in use. ENERGY: 42535500 1843.9601 10398.3060 6834.9410 86.3706 -67792.4210 -572.6343 0.0000 0.0000 21859.3794 -27342.0982 308.9536 -49201.4776 -27170.7346 311.1457 218.3174 242.9035 310134.0406 -1.8254 -1.1893 LDB: ============= START OF LOAD BALANCING ============== 526.869 LDB: ============== END OF LOAD BALANCING =============== 526.869 LDB: =============== DONE WITH MIGRATION ================ 526.87 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 527.211 LDB: Largest compute 3237 load 0.038829 is 13.0% of average load 0.299028 LDB: Average compute 0.010226 is 3.4% of average load 0.299028 LDB: TIME 527.215 LOAD: AVG 0.299028 MAX 0.328984 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3712.59 MB LDB: TIME 527.216 LOAD: AVG 0.299028 MAX 0.328984 PROXIES: TOTAL 1109 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3712.59 MB LDB: TIME 527.219 LOAD: AVG 0.299028 MAX 0.315352 PROXIES: TOTAL 1109 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3712.59 MB LDB: ============== END OF LOAD BALANCING =============== 527.222 LDB: =============== DONE WITH MIGRATION ================ 527.224 Info: useSync: 1 useProxySync: 0 PRESSURE: 42536000 435.125 -45.6203 -213.095 -45.6203 -37.0916 -2.08188 -213.095 -2.08188 -238.405 GPRESSURE: 42536000 512.094 -159.384 -363.019 164.557 101.48 93.1437 -86.6134 -157.883 -366.026 PRESSAVG: 42536000 4.13292 -33.7647 1.04456 -33.7647 26.7935 13.1562 1.04456 13.1562 -13.0528 GPRESSAVG: 42536000 5.36868 -33.9221 -0.147446 -31.1633 24.5901 11.1579 0.432126 13.6383 -11.9883 TIMING: 42536000 CPU: 525.764, 0.00857421/step Wall: 525.764, 0.00857421/step, 17.7772 hours remaining, 3712.585938 MB of memory in use. ENERGY: 42536000 1900.3009 10278.3938 6833.4909 73.2031 -68216.5336 -284.4489 0.0000 0.0000 22013.1441 -27402.4496 311.1269 -49415.5938 -27220.8521 310.5114 53.2095 82.5156 309513.3904 5.9579 5.9902 PRESSURE: 42536500 -88.0928 -171.747 258.005 -171.747 -537.462 -82.1239 258.005 -82.1239 -158.033 GPRESSURE: 42536500 32.1434 0.570261 346.439 -340.759 -606.102 -80.6231 161.557 -10.3576 -124.402 PRESSAVG: 42536500 82.2636 -16.4566 18.7551 -16.4566 -22.6495 55.425 18.7551 55.425 8.67635 GPRESSAVG: 42536500 81.5996 -13.8559 20.9221 -17.69 -23.5062 56.6623 21.1531 54.626 7.8791 TIMING: 42536500 CPU: 530.094, 0.00865947/step Wall: 530.094, 0.00865947/step, 17.9528 hours remaining, 3712.585938 MB of memory in use. ENERGY: 42536500 1911.0776 10377.5657 6872.4623 83.6450 -67556.1304 -832.9538 0.0000 0.0000 21874.1417 -27270.1918 309.1623 -49144.3335 -27099.9664 310.6912 -261.1961 -232.7867 310216.2450 22.7635 21.9908 PRESSURE: 42537000 -221.696 69.8759 -138.92 69.8759 -675.406 5.97374 -138.92 5.97374 37.9357 GPRESSURE: 42537000 -171.762 121.136 -32.017 109.78 -521.698 259.748 -135.002 -9.98421 -171.708 PRESSAVG: 42537000 47.2497 63.7191 -18.0478 63.7191 -18.8568 41.7581 -18.0478 41.7581 32.4577 GPRESSAVG: 42537000 46.5848 63.8364 -18.2691 63.7319 -18.1249 41.3338 -18.1624 42.7608 31.6935 TIMING: 42537000 CPU: 534.393, 0.00859734/step Wall: 534.393, 0.00859734/step, 17.8228 hours remaining, 3712.585938 MB of memory in use. ENERGY: 42537000 1812.0967 10482.4631 6840.9262 78.5540 -67885.3493 -626.8356 0.0000 0.0000 21861.2106 -27436.9343 308.9795 -49298.1449 -27278.1661 309.9076 -286.3889 -288.3894 309819.9915 20.2835 20.0511 PRESSURE: 42537500 -185.849 396.551 172.688 396.551 -97.5641 -217.275 172.688 -217.275 426.941 GPRESSURE: 42537500 -239.088 172.32 25.8485 527.349 -9.33803 -203.131 293.236 -215.32 462.04 PRESSAVG: 42537500 57.8094 -37.1972 21.2804 -37.1972 -42.7607 -23.3506 21.2804 -23.3506 0.99443 GPRESSAVG: 42537500 59.3915 -37.3079 21.2365 -37.3852 -41.3674 -22.6942 21.7768 -21.9141 -0.252843 TIMING: 42537500 CPU: 538.658, 0.00853072/step Wall: 538.658, 0.00853072/step, 17.6835 hours remaining, 3712.585938 MB of memory in use. ENERGY: 42537500 1891.3447 10224.7022 6809.0856 91.5252 -67686.2513 -644.6424 0.0000 0.0000 21958.3641 -27355.8719 310.3527 -49314.2360 -27183.5270 309.5549 47.8426 71.2047 311009.0295 5.3477 5.9238 LDB: ============= START OF LOAD BALANCING ============== 540.632 LDB: ============== END OF LOAD BALANCING =============== 540.632 LDB: =============== DONE WITH MIGRATION ================ 540.633 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 540.98 LDB: Largest compute 3054 load 0.038553 is 12.9% of average load 0.299183 LDB: Average compute 0.010238 is 3.4% of average load 0.299183 LDB: TIME 540.983 LOAD: AVG 0.299183 MAX 0.324171 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3712.59 MB LDB: TIME 540.986 LOAD: AVG 0.299183 MAX 0.324171 PROXIES: TOTAL 1109 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3712.59 MB LDB: TIME 540.988 LOAD: AVG 0.299183 MAX 0.315638 PROXIES: TOTAL 1110 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3712.59 MB LDB: ============== END OF LOAD BALANCING =============== 540.991 LDB: =============== DONE WITH MIGRATION ================ 540.993 Info: useSync: 1 useProxySync: 0 PRESSURE: 42538000 -85.331 -434.995 -186.605 -434.995 -102.683 -237.777 -186.605 -237.777 154.291 GPRESSURE: 42538000 60.0352 -519.475 -85.0915 -419.126 -234.871 -165.079 -223.782 -88.1915 181.797 PRESSAVG: 42538000 41.4146 12.7316 -13.1994 12.7316 -7.20185 28.897 -13.1994 28.897 -11.4582 GPRESSAVG: 42538000 41.2631 14.6609 -12.4522 12.8748 -9.60464 28.1855 -15.0292 27.393 -11.2453 TIMING: 42538000 CPU: 542.993, 0.00866993/step Wall: 542.993, 0.00866993/step, 17.9708 hours remaining, 3712.585938 MB of memory in use. ENERGY: 42538000 1855.3317 10247.7701 6869.8459 68.3707 -67690.2914 -737.9782 0.0000 0.0000 21844.7030 -27542.2480 308.7462 -49386.9511 -27378.9809 309.9170 -11.2411 2.3207 310369.5292 7.5848 6.8044 PRESSURE: 42538500 -388.506 -108.356 733.934 -108.356 -55.1541 -259.183 733.934 -259.183 -340.639 GPRESSURE: 42538500 -442.551 -64.3275 711.179 -17.0201 -119.819 -298.836 440.874 -87.6051 -133.555 PRESSAVG: 42538500 -19.3763 -10.2806 12.2644 -10.2806 35.5633 23.5123 12.2644 23.5123 -18.6297 GPRESSAVG: 42538500 -19.8797 -11.2776 12.9084 -10.3709 36.3039 25.705 11.1491 23.432 -18.3137 TIMING: 42538500 CPU: 547.267, 0.00854867/step Wall: 547.267, 0.00854867/step, 17.7183 hours remaining, 3712.585938 MB of memory in use. ENERGY: 42538500 1897.6291 10275.4590 6868.4852 81.4024 -67685.4680 -730.1965 0.0000 0.0000 21858.7422 -27433.9468 308.9446 -49292.6890 -27267.6470 309.1762 -261.4328 -231.9750 309918.0235 -0.8142 -0.6298 PRESSURE: 42539000 59.9802 181.239 -15.8229 181.239 -533.575 129.897 -15.8229 129.897 -269.637 GPRESSURE: 42539000 30.8039 -141.466 -62.6953 23.8367 -432.219 52.2282 133.388 67.1204 -297.05 PRESSAVG: 42539000 -43.4087 -8.66358 12.6816 -8.66358 5.02487 17.5929 12.6816 17.5929 5.00576 GPRESSAVG: 42539000 -42.4845 -9.8798 11.6233 -8.68007 4.98209 15.7384 12.5465 17.861 6.72337 TIMING: 42539000 CPU: 551.525, 0.00851455/step Wall: 551.525, 0.00851455/step, 17.6464 hours remaining, 3712.585938 MB of memory in use. ENERGY: 42539000 1886.3785 10307.3532 6845.4765 83.8067 -67621.0872 -796.7269 0.0000 0.0000 21656.2378 -27638.5615 306.0825 -49294.7992 -27466.3116 308.6167 -247.7440 -232.8218 310230.2370 -11.1260 -10.2597 LDB: ============= START OF LOAD BALANCING ============== 554.348 LDB: ============== END OF LOAD BALANCING =============== 554.349 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 554.351 LDB: ============= START OF LOAD BALANCING ============== 554.69 LDB: Largest compute 3009 load 0.041069 is 13.8% of average load 0.298603 LDB: Average compute 0.010259 is 3.4% of average load 0.298603 LDB: TIME 554.693 LOAD: AVG 0.298603 MAX 0.328827 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3712.59 MB LDB: TIME 554.695 LOAD: AVG 0.298603 MAX 0.328827 PROXIES: TOTAL 1110 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3712.59 MB LDB: TIME 554.7 LOAD: AVG 0.298603 MAX 0.314884 PROXIES: TOTAL 1109 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3712.59 MB LDB: ============== END OF LOAD BALANCING =============== 554.703 LDB: =============== DONE WITH MIGRATION ================ 554.705 Info: useSync: 1 useProxySync: 0 PRESSURE: 42539500 -816.239 -317.637 217.885 -317.637 -112.491 25.7245 217.885 25.7245 -463.589 GPRESSURE: 42539500 -800.442 -86.2471 127.239 -233.441 -159.428 -102.129 32.3684 -102.568 -358.516 PRESSAVG: 42539500 -11.6082 -47.3453 -21.7118 -47.3453 38.9491 13.2334 -21.7118 13.2334 -28.2053 GPRESSAVG: 42539500 -11.8898 -45.1103 -20.4237 -47.0543 38.0333 14.6281 -22.8807 13.6317 -28.9436 TIMING: 42539500 CPU: 555.866, 0.00868313/step Wall: 555.866, 0.00868313/step, 17.9946 hours remaining, 3712.585938 MB of memory in use. ENERGY: 42539500 1868.4565 10272.5684 6814.2249 68.7897 -67808.2469 -620.7299 0.0000 0.0000 21879.4236 -27525.5137 309.2369 -49404.9372 -27350.3506 308.2309 -464.1062 -439.4619 310547.8980 -0.2881 -0.9334 WRITING COORDINATES TO DCD FILE AT STEP 42540000 WRITING COORDINATES TO RESTART FILE AT STEP 42540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42540000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42540000 231.392 -155.426 -174.222 -155.426 390.015 257.562 -174.222 257.562 -9.87691 GPRESSURE: 42540000 303.345 -3.27453 -198.916 -274.918 393.589 131.818 -221.99 259.209 98.0063 PRESSAVG: 42540000 -4.93342 4.59343 -23.1082 4.59343 13.5471 11.4674 -23.1082 11.4674 -18.623 GPRESSAVG: 42540000 -5.51901 3.76598 -22.494 2.632 15.5151 9.42782 -23.7239 12.493 -18.3305 TIMING: 42540000 CPU: 560.183, 0.00863272/step Wall: 560.183, 0.00863272/step, 17.8889 hours remaining, 3718.585938 MB of memory 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 1857.7557 10326.6702 6795.5897 78.4658 -67925.0781 -449.6522 0.0000 0.0000 22072.2456 -27244.0033 311.9622 -49316.2488 -27064.8925 309.5220 203.8434 264.9801 310462.3176 -3.3364 -2.7781 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42540000 PRESSURE: 42540500 137.14 -289.449 62.1291 -289.449 -135.808 259.177 62.1291 259.177 47.2326 GPRESSURE: 42540500 133.04 28.0462 -46.868 -259.222 -109.993 130.875 216.907 110.468 95.7714 PRESSAVG: 42540500 -31.4493 -6.80441 15.0839 -6.80441 26.5125 53.2039 15.0839 53.2039 2.64209 GPRESSAVG: 42540500 -30.1461 -5.04561 15.7432 -6.54508 27.061 53.3803 13.4009 52.6284 2.73659 TIMING: 42540500 CPU: 564.415, 0.00846545/step Wall: 564.415, 0.00846545/step, 17.5411 hours remaining, 3718.585938 MB of memory in use. ENERGY: 42540500 1852.4107 10425.9905 6874.5463 78.3561 -67735.6675 -656.0038 0.0000 0.0000 21844.3809 -27315.9867 308.7417 -49160.3676 -27146.7682 309.8380 16.1882 39.6063 310188.7257 -0.7649 -0.1162 LDB: ============= START OF LOAD BALANCING ============== 568.094 LDB: ============== END OF LOAD BALANCING =============== 568.094 LDB: =============== DONE WITH MIGRATION ================ 568.095 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 568.44 LDB: Largest compute 167 load 0.040423 is 13.5% of average load 0.299336 LDB: Average compute 0.010269 is 3.4% of average load 0.299336 LDB: TIME 568.443 LOAD: AVG 0.299336 MAX 0.327735 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3718.59 MB LDB: TIME 568.445 LOAD: AVG 0.299336 MAX 0.327735 PROXIES: TOTAL 1109 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3718.59 MB LDB: TIME 568.451 LOAD: AVG 0.299336 MAX 0.315771 PROXIES: TOTAL 1108 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3718.59 MB LDB: ============== END OF LOAD BALANCING =============== 568.454 LDB: =============== DONE WITH MIGRATION ================ 568.456 Info: useSync: 1 useProxySync: 0 PRESSURE: 42541000 -209.554 122.557 36.0892 122.557 93.4409 223.776 36.0892 223.776 120.97 GPRESSURE: 42541000 -104.998 -19.339 146.763 32.4644 -16.343 203.474 130.168 305.082 195.371 PRESSAVG: 42541000 -28.4769 -57.8312 55.0176 -57.8312 -15.7112 -8.37376 55.0176 -8.37376 -11.8949 GPRESSAVG: 42541000 -29.8159 -57.9063 55.2052 -60.1561 -16.3717 -8.28466 56.7429 -7.93447 -11.3402 TIMING: 42541000 CPU: 568.695, 0.00855887/step Wall: 568.695, 0.00855887/step, 17.7335 hours remaining, 3718.585938 MB of memory in use. ENERGY: 42541000 1826.4547 10392.0123 6799.3244 82.2946 -67521.7106 -681.2799 0.0000 0.0000 21766.3840 -27336.5206 307.6393 -49102.9046 -27159.6324 309.3958 1.6190 24.6766 311118.5998 -18.6943 -19.1759 PRESSURE: 42541500 -284.304 -242.416 -258.974 -242.416 -739.038 -79.3799 -258.974 -79.3799 413.49 GPRESSURE: 42541500 -352.168 -286.73 -185.208 -500.86 -652.068 123.37 -183.803 -73.7113 421.862 PRESSAVG: 42541500 -27.1816 -12.159 -3.04043 -12.159 -58.1882 37.274 -3.04043 37.274 5.35219 GPRESSAVG: 42541500 -28.4749 -10.9736 -2.48147 -11.2298 -57.8183 37.7071 -1.93603 34.8389 5.38228 TIMING: 42541500 CPU: 572.985, 0.00858101/step Wall: 572.985, 0.00858101/step, 17.7782 hours remaining, 3718.585938 MB of memory in use. ENERGY: 42541500 1880.1326 10311.2951 6853.7101 75.4048 -67698.6467 -639.2773 0.0000 0.0000 21962.1625 -27255.2189 310.4064 -49217.3815 -27090.4418 309.6897 -203.2838 -194.1248 310771.5142 -26.6725 -26.9703 PRESSURE: 42542000 -170.607 223.24 182.423 223.24 109.417 141.876 182.423 141.876 -890.248 GPRESSURE: 42542000 -58.4395 357.826 276.792 7.82681 14.3239 113.498 245.083 220.866 -852.585 PRESSAVG: 42542000 36.1327 26.2819 31.1221 26.2819 -15.129 0.00780184 31.1221 0.00780188 -25.0521 GPRESSAVG: 42542000 38.3348 26.039 31.8387 26.0665 -14.5848 0.095278 31.145 -0.804243 -25.9009 TIMING: 42542000 CPU: 577.272, 0.00857363/step Wall: 577.272, 0.00857363/step, 17.7617 hours remaining, 3718.585938 MB of memory in use. ENERGY: 42542000 1912.5300 10340.5419 6833.2817 102.2934 -67743.2645 -674.3591 0.0000 0.0000 22056.5457 -27172.4310 311.7403 -49228.9767 -27004.3093 310.5601 -317.1463 -298.9002 311305.2319 -1.3495 -0.7170 LDB: ============= START OF LOAD BALANCING ============== 581.799 LDB: ============== END OF LOAD BALANCING =============== 581.799 LDB: =============== DONE WITH MIGRATION ================ 581.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 582.141 LDB: Largest compute 3055 load 0.038365 is 12.8% of average load 0.299098 LDB: Average compute 0.010245 is 3.4% of average load 0.299098 LDB: TIME 582.144 LOAD: AVG 0.299098 MAX 0.322634 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3718.59 MB LDB: TIME 582.146 LOAD: AVG 0.299098 MAX 0.322634 PROXIES: TOTAL 1108 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3718.59 MB LDB: TIME 582.148 LOAD: AVG 0.299098 MAX 0.315514 PROXIES: TOTAL 1108 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3718.59 MB LDB: ============== END OF LOAD BALANCING =============== 582.151 LDB: =============== DONE WITH MIGRATION ================ 582.153 Info: useSync: 1 useProxySync: 0 PRESSURE: 42542500 -350.715 452.792 191.425 452.792 110.527 -426.956 191.425 -426.956 80.5091 GPRESSURE: 42542500 -318.582 435.732 260.577 389.882 33.856 -265.516 225.369 -483.386 193.838 PRESSAVG: 42542500 -37.0104 -18.6999 42.666 -18.6999 10.435 -39.6457 42.666 -39.6457 2.02288 GPRESSAVG: 42542500 -37.3949 -19.9204 44.0809 -17.2079 10.2008 -39.2503 44.3659 -39.4459 2.20397 TIMING: 42542500 CPU: 581.537, 0.00853019/step Wall: 581.537, 0.00853019/step, 17.6705 hours remaining, 3718.585938 MB of memory in use. ENERGY: 42542500 1849.4738 10502.8599 6752.7977 86.8750 -67596.8967 -723.7250 0.0000 0.0000 21761.9073 -27366.7079 307.5760 -49128.6153 -27197.3385 310.7200 -53.2263 -30.2961 311204.4127 -8.1842 -8.3300 PRESSURE: 42543000 386.306 -42.9374 -214.561 -42.9374 387.562 6.92484 -214.561 6.92484 256.499 GPRESSURE: 42543000 451.986 -6.21224 -287.172 159.201 333.373 15.6091 -282.457 41.9589 286.474 PRESSAVG: 42543000 -1.09684 -4.54177 -8.0735 -4.54177 26.7476 -48.7941 -8.0735 -48.7941 -5.37633 GPRESSAVG: 42543000 1.44868 -3.70664 -8.70983 -5.08764 28.0806 -46.9262 -7.14775 -50.407 -5.83384 TIMING: 42543000 CPU: 585.809, 0.00854315/step Wall: 585.809, 0.00854315/step, 17.6962 hours remaining, 3718.585938 MB of memory in use. ENERGY: 42543000 1903.9888 10501.7003 6858.9957 79.6188 -67754.3496 -682.5190 0.0000 0.0000 22090.0559 -27002.5090 312.2140 -49092.5650 -26819.2685 311.5831 343.4555 357.2775 309155.1410 6.7581 7.8985 PRESSURE: 42543500 -761.288 -219.485 -56.6485 -219.485 -878.35 -182.129 -56.6485 -182.129 -1083.26 GPRESSURE: 42543500 -791.832 -282.57 -64.251 -249.173 -876.079 -58.5347 -142.09 -187.805 -1018.02 PRESSAVG: 42543500 55.9512 -1.5855 68.1978 -1.5855 9.21432 -75.7297 68.1978 -75.7297 30.1248 GPRESSAVG: 42543500 56.0407 -0.0639709 68.9248 -0.439228 8.84853 -74.8341 68.3646 -74.5045 30.2193 TIMING: 42543500 CPU: 590.119, 0.00862097/step Wall: 590.119, 0.00862097/step, 17.8562 hours remaining, 3718.585938 MB of memory in use. ENERGY: 42543500 1972.4644 10374.9828 6851.7902 79.3301 -67667.7985 -773.9703 0.0000 0.0000 22036.5378 -27126.6636 311.4575 -49163.2014 -26951.6697 311.5393 -907.6343 -895.3097 310775.3737 31.7634 31.7028 LDB: ============= START OF LOAD BALANCING ============== 595.508 LDB: ============== END OF LOAD BALANCING =============== 595.508 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 595.511 LDB: ============= START OF LOAD BALANCING ============== 595.855 LDB: Largest compute 167 load 0.040517 is 13.6% of average load 0.298632 LDB: Average compute 0.010245 is 3.4% of average load 0.298632 LDB: TIME 595.857 LOAD: AVG 0.298632 MAX 0.330147 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3718.59 MB LDB: TIME 595.86 LOAD: AVG 0.298632 MAX 0.330147 PROXIES: TOTAL 1108 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3718.59 MB LDB: TIME 595.863 LOAD: AVG 0.298632 MAX 0.31496 PROXIES: TOTAL 1110 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3718.59 MB LDB: ============== END OF LOAD BALANCING =============== 595.866 LDB: =============== DONE WITH MIGRATION ================ 595.868 Info: useSync: 1 useProxySync: 0 PRESSURE: 42544000 -324.245 -66.8903 -76.4193 -66.8903 418.515 -70.0943 -76.4193 -70.0943 282.602 GPRESSURE: 42544000 -341.534 -37.2425 -87.6985 -15.9252 339.555 -184.676 -204.397 58.0498 385.723 PRESSAVG: 42544000 -76.6821 -64.1993 6.81421 -64.1993 -4.93732 -83.2065 6.81421 -83.2065 -17.6703 GPRESSAVG: 42544000 -76.7906 -64.1251 4.9842 -63.1081 -7.45602 -83.0887 4.95905 -84.3047 -19.7343 TIMING: 42544000 CPU: 594.41, 0.00858198/step Wall: 594.41, 0.00858198/step, 17.7742 hours remaining, 3718.585938 MB of memory in use. ENERGY: 42544000 1873.5030 10331.4562 6754.8388 74.1837 -67912.2368 -527.1710 0.0000 0.0000 21932.8424 -27472.5836 309.9919 -49405.4261 -27301.2660 310.6790 125.6242 127.9149 310784.6128 -33.0966 -34.6603 PRESSURE: 42544500 228.78 250.833 247.662 250.833 184.193 -97.2776 247.662 -97.2776 648.062 GPRESSURE: 42544500 504.418 187.543 246.432 353.633 77.5365 -66.6084 294.882 -249.673 549.285 PRESSAVG: 42544500 -46.3328 29.7525 5.9099 29.7525 38.2629 47.8685 5.9099 47.8685 -6.21585 GPRESSAVG: 42544500 -45.0354 30.4276 6.54159 28.7713 38.494 47.7485 7.68479 47.1209 -7.88843 TIMING: 42544500 CPU: 598.686, 0.00855177/step Wall: 598.686, 0.00855177/step, 17.7105 hours remaining, 3718.585938 MB of memory in use. ENERGY: 42544500 1860.0176 10361.4076 6784.5334 76.8694 -67688.0835 -638.4077 0.0000 0.0000 21980.5175 -27263.1457 310.6658 -49243.6632 -27091.4826 309.9982 353.6783 377.0799 310499.9371 -4.7619 -4.8099 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 -35.9603 4.84447 111.498 4.84447 -116.433 228.994 111.498 228.994 -446.374 GPRESSURE: 42545000 -182.674 -49.8725 317.118 63.4176 -122.508 202.439 59.3615 95.7842 -256.781 PRESSAVG: 42545000 9.84679 -15.6656 40.6948 -15.6656 -26.1644 -53.4527 40.6948 -53.4527 -5.09729 GPRESSAVG: 42545000 8.39325 -16.5898 40.1891 -15.6813 -27.8091 -52.6302 41.982 -55.5565 -5.74858 TIMING: 42545000 CPU: 602.98, 0.00858819/step Wall: 602.98, 0.00858819/step, 17.7847 hours remaining, 3718.585938 MB of memory 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 1865.7000 10406.8957 6822.7851 84.1593 -67925.7200 -620.3259 0.0000 0.0000 21879.1228 -27487.3830 309.2327 -49366.5058 -27311.8210 310.1664 -199.5893 -187.3209 309008.6206 -7.1383 -8.3881 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42545000 PRESSURE: 42545500 267.06 429.185 58.7163 429.185 -88.4622 -483.697 58.7163 -483.697 49.2426 GPRESSURE: 42545500 115.34 570.256 -13.0994 434.016 -134.246 -398.939 49.4511 -461.534 275.215 PRESSAVG: 42545500 40.4305 -12.7697 78.8664 -12.7697 -21.4264 -59.1423 78.8664 -59.1423 8.12046 GPRESSAVG: 42545500 40.1709 -11.7385 78.7943 -12.2074 -19.6251 -59.1209 77.7407 -57.6253 9.27668 TIMING: 42545500 CPU: 607.228, 0.00849651/step Wall: 607.228, 0.00849651/step, 17.5937 hours remaining, 3718.585938 MB of memory in use. ENERGY: 42545500 1819.0959 10374.7694 6816.5039 79.8176 -68005.9435 -635.1822 0.0000 0.0000 21727.1974 -27823.7415 307.0854 -49550.9389 -27653.8913 308.4478 75.9469 85.4360 309319.9546 9.0415 9.9408 LDB: ============= START OF LOAD BALANCING ============== 609.2 LDB: ============== END OF LOAD BALANCING =============== 609.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 609.201 LDB: ============= START OF LOAD BALANCING ============== 609.541 LDB: Largest compute 3273 load 0.038206 is 12.7% of average load 0.300029 LDB: Average compute 0.010290 is 3.4% of average load 0.300029 LDB: TIME 609.544 LOAD: AVG 0.300029 MAX 0.327362 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3718.59 MB LDB: TIME 609.547 LOAD: AVG 0.300029 MAX 0.327362 PROXIES: TOTAL 1110 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3718.59 MB LDB: TIME 609.55 LOAD: AVG 0.300029 MAX 0.3165 PROXIES: TOTAL 1110 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3718.59 MB LDB: ============== END OF LOAD BALANCING =============== 609.553 LDB: =============== DONE WITH MIGRATION ================ 609.555 Info: useSync: 1 useProxySync: 0 PRESSURE: 42546000 560.954 -114.664 347.109 -114.664 328.261 205.093 347.109 205.093 528.334 GPRESSURE: 42546000 461.347 -158.74 200.072 -240.701 421.462 47.8817 352.759 116.85 628.107 PRESSAVG: 42546000 5.59446 4.7081 40.3017 4.7081 5.77367 5.31484 40.3017 5.31484 11.9763 GPRESSAVG: 42546000 3.2576 4.47933 41.6268 5.81321 4.36015 4.94773 42.0627 3.8323 11.4024 TIMING: 42546000 CPU: 611.494, 0.00853177/step Wall: 611.494, 0.00853177/step, 17.6655 hours remaining, 3718.585938 MB of memory in use. ENERGY: 42546000 1844.3415 10285.7638 6812.4673 88.7007 -68204.1157 -466.5993 0.0000 0.0000 21892.1463 -27747.2953 309.4168 -49639.4417 -27581.8469 308.2937 472.5165 503.6385 309067.3484 7.7815 6.3400 PRESSURE: 42546500 -377.896 406.055 84.4433 406.055 -520.524 201.221 84.4433 201.221 -507.014 GPRESSURE: 42546500 -376.757 381.626 -88.3446 542.783 -464.261 122.563 -56.2753 225.383 -496.325 PRESSAVG: 42546500 47.9604 -5.59541 13.2133 -5.59541 -33.4281 47.3428 13.2133 47.3428 -10.4306 GPRESSAVG: 42546500 49.2572 -3.99297 12.9646 -4.43489 -33.7739 45.1738 12.7163 48.0844 -12.8006 TIMING: 42546500 CPU: 615.781, 0.00857315/step Wall: 615.781, 0.00857315/step, 17.75 hours remaining, 3718.585938 MB of memory in use. ENERGY: 42546500 1825.8638 10345.2244 6783.7985 85.6626 -67772.5725 -864.6123 0.0000 0.0000 21873.6815 -27722.9541 309.1558 -49596.6355 -27548.5174 308.4496 -468.4780 -445.7811 310288.2410 1.3672 0.8942 PRESSURE: 42547000 -132.691 242.489 -149.564 242.489 -257.127 -277.122 -149.564 -277.122 888.154 GPRESSURE: 42547000 -119.782 304.729 -153.254 379.616 -39.7191 -253.437 -223.763 -145.315 753.19 PRESSAVG: 42547000 61.9165 1.88205 29.2711 1.88205 -31.4602 -6.38026 29.2711 -6.38026 7.97242 GPRESSAVG: 42547000 62.8064 0.153301 29.7908 1.42163 -31.7785 -6.42176 29.3066 -7.76908 5.71073 TIMING: 42547000 CPU: 620.095, 0.00862909/step Wall: 620.095, 0.00862909/step, 17.8646 hours remaining, 3718.585938 MB of memory in use. ENERGY: 42547000 1846.7112 10310.9116 6845.6669 90.2004 -68083.7144 -514.6099 0.0000 0.0000 21973.0987 -27531.7354 310.5609 -49504.8340 -27352.3107 308.6611 166.1118 197.8962 308669.7594 12.8096 12.2462 LDB: ============= START OF LOAD BALANCING ============== 622.912 LDB: ============== END OF LOAD BALANCING =============== 622.912 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 622.915 LDB: ============= START OF LOAD BALANCING ============== 623.254 LDB: Largest compute 388 load 0.038554 is 12.9% of average load 0.299139 LDB: Average compute 0.010260 is 3.4% of average load 0.299139 LDB: TIME 623.256 LOAD: AVG 0.299139 MAX 0.323384 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3718.59 MB LDB: TIME 623.259 LOAD: AVG 0.299139 MAX 0.323384 PROXIES: TOTAL 1110 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3718.59 MB LDB: TIME 623.262 LOAD: AVG 0.299139 MAX 0.315413 PROXIES: TOTAL 1110 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3718.59 MB LDB: ============== END OF LOAD BALANCING =============== 623.265 LDB: =============== DONE WITH MIGRATION ================ 623.267 Info: useSync: 1 useProxySync: 0 PRESSURE: 42547500 -199.219 -104.361 -354.609 -104.361 -76.1045 -154.549 -354.609 -154.549 -825.541 GPRESSURE: 42547500 -93.9287 54.3295 -393.987 -313.039 -52.3956 -59.9392 -220.42 -206.707 -842.16 PRESSAVG: 42547500 50.9442 -27.5775 -40.2519 -27.5775 -6.03444 -90.7419 -40.2519 -90.7419 3.02725 GPRESSAVG: 42547500 50.9141 -27.019 -39.3843 -26.2071 -4.06619 -92.3676 -41.4565 -89.871 3.19907 TIMING: 42547500 CPU: 624.354, 0.00851777/step Wall: 624.354, 0.00851777/step, 17.633 hours remaining, 3718.585938 MB of memory in use. ENERGY: 42547500 1857.2916 10261.1705 6822.0758 81.1841 -67805.1331 -671.1492 0.0000 0.0000 21911.0430 -27543.5174 309.6838 -49454.5604 -27371.6057 309.2341 -366.9548 -329.4948 310759.1671 15.9790 16.6823 PRESSURE: 42548000 149.612 473.19 335.482 473.19 307.554 197.584 335.482 197.584 103.28 GPRESSURE: 42548000 213.463 323.814 156.726 451.151 246.6 248.215 194.217 169.631 187.06 PRESSAVG: 42548000 35.8985 27.3771 30.0945 27.3771 -7.15636 -22.1124 30.0945 -22.1124 -13.7305 GPRESSAVG: 42548000 34.5724 27.7543 31.2349 27.0388 -8.84488 -22.4652 30.2906 -20.6858 -12.7882 TIMING: 42548000 CPU: 628.628, 0.00854702/step Wall: 628.628, 0.00854702/step, 17.6923 hours remaining, 3718.585938 MB of memory in use. ENERGY: 42548000 1922.5508 10235.8682 6764.7685 75.4270 -67909.0896 -617.2424 0.0000 0.0000 21852.6227 -27675.0948 308.8581 -49527.7175 -27497.0505 308.7536 186.8150 215.7075 309203.0892 5.0039 4.3131 PRESSURE: 42548500 459.886 141.872 -357.168 141.872 294.153 136.548 -357.168 136.548 -173.97 GPRESSURE: 42548500 511.561 159.054 -459.403 94.0313 210.039 86.9561 -214.16 -1.98805 -104.219 PRESSAVG: 42548500 -20.7222 -27.0157 -6.73642 -27.0157 78.4075 21.2467 -6.73642 21.2467 18.0724 GPRESSAVG: 42548500 -20.428 -28.2389 -6.93411 -28.4566 78.0214 19.3332 -5.10158 20.293 18.6731 TIMING: 42548500 CPU: 632.938, 0.00861989/step Wall: 632.938, 0.00861989/step, 17.842 hours remaining, 3718.585938 MB of memory in use. ENERGY: 42548500 1893.1265 10318.0892 6840.6715 86.6588 -67981.1960 -500.3090 0.0000 0.0000 21761.8079 -27581.1510 307.5746 -49342.9589 -27409.7334 308.2751 193.3566 205.7937 309832.0765 25.2526 25.4221 LDB: ============= START OF LOAD BALANCING ============== 636.611 LDB: ============== END OF LOAD BALANCING =============== 636.611 LDB: =============== DONE WITH MIGRATION ================ 636.612 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 636.951 LDB: Largest compute 3054 load 0.037800 is 12.6% of average load 0.298890 LDB: Average compute 0.010250 is 3.4% of average load 0.298890 LDB: TIME 636.954 LOAD: AVG 0.29889 MAX 0.325628 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3718.59 MB LDB: TIME 636.956 LOAD: AVG 0.29889 MAX 0.325628 PROXIES: TOTAL 1110 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3718.59 MB LDB: TIME 636.959 LOAD: AVG 0.29889 MAX 0.314799 PROXIES: TOTAL 1112 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3718.59 MB LDB: ============== END OF LOAD BALANCING =============== 636.962 LDB: =============== DONE WITH MIGRATION ================ 636.964 Info: useSync: 1 useProxySync: 0 PRESSURE: 42549000 -147.911 134.314 -103.545 134.314 775.991 -406.998 -103.545 -406.998 14.6905 GPRESSURE: 42549000 0.567112 148.866 -102.763 70.0389 678.02 -237.903 -68.9105 -443.852 78.187 PRESSAVG: 42549000 -35.5537 -4.89918 19.1169 -4.89918 11.9441 12.7119 19.1169 12.7119 -5.79185 GPRESSAVG: 42549000 -34.0938 -5.71847 18.3982 -3.72132 13.5336 14.8385 18.6663 14.0365 -6.76348 TIMING: 42549000 CPU: 637.19, 0.00850503/step Wall: 637.19, 0.00850503/step, 17.603 hours remaining, 3718.585938 MB of memory in use. ENERGY: 42549000 1870.6326 10330.9629 6857.4630 80.1362 -67850.2221 -574.9664 0.0000 0.0000 21894.2582 -27391.7356 309.4466 -49285.9938 -27222.9708 309.9146 214.2568 252.2581 310725.9565 -9.8005 -9.1079 PRESSURE: 42549500 166.177 -236.691 -42.6224 -236.691 -211.471 -265.326 -42.6224 -265.326 725.929 GPRESSURE: 42549500 266.725 -240.544 -86.2614 -59.5614 -0.471065 -112.581 83.8227 -255.399 511.263 PRESSAVG: 42549500 21.097 -83.0746 13.7871 -83.0746 -6.44152 -53.6609 13.7871 -53.6609 -8.95404 GPRESSAVG: 42549500 21.1319 -83.6317 15.3025 -85.0356 -6.53029 -54.0352 14.116 -52.526 -7.27967 TIMING: 42549500 CPU: 641.497, 0.00861439/step Wall: 641.497, 0.00861439/step, 17.8282 hours remaining, 3718.585938 MB of memory in use. ENERGY: 42549500 1884.7207 10414.0866 6773.6367 92.5258 -67882.0347 -554.0570 0.0000 0.0000 21559.1667 -27711.9554 304.7105 -49271.1220 -27541.8923 308.6842 226.8781 259.1722 311119.5209 1.9005 2.4406 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 -453.799 -371.981 285.019 -371.981 -695.523 47.8106 285.019 47.8106 -702.329 GPRESSURE: 42550000 -552.648 -363.53 254.338 -383.434 -491.8 128.084 308.23 151.377 -769.654 PRESSAVG: 42550000 52.265 24.6466 37.261 24.6466 27.6286 28.5009 37.261 28.5009 27.9634 GPRESSAVG: 42550000 52.9945 23.5753 36.3969 23.3669 26.7584 27.9983 36.4265 28.4921 24.9366 TIMING: 42550000 CPU: 645.854, 0.00871343/step Wall: 645.854, 0.00871343/step, 18.032 hours remaining, 3724.585938 MB of memory 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 1887.5012 10435.3000 6801.6782 70.5159 -67571.2714 -803.7859 0.0000 0.0000 21673.5579 -27506.5041 306.3273 -49180.0620 -27345.7109 308.8370 -617.2173 -604.7006 310738.0078 35.9523 34.8965 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42550000 LDB: ============= START OF LOAD BALANCING ============== 650.408 LDB: ============== END OF LOAD BALANCING =============== 650.408 LDB: =============== DONE WITH MIGRATION ================ 650.409 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 650.748 LDB: Largest compute 1194 load 0.038855 is 13.0% of average load 0.299061 LDB: Average compute 0.010235 is 3.4% of average load 0.299061 LDB: TIME 650.751 LOAD: AVG 0.299061 MAX 0.33242 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3724.59 MB LDB: TIME 650.754 LOAD: AVG 0.299061 MAX 0.33242 PROXIES: TOTAL 1112 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3724.59 MB LDB: TIME 650.756 LOAD: AVG 0.299061 MAX 0.315457 PROXIES: TOTAL 1111 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3724.59 MB LDB: ============== END OF LOAD BALANCING =============== 650.759 LDB: =============== DONE WITH MIGRATION ================ 650.761 Info: useSync: 1 useProxySync: 0 PRESSURE: 42550500 -191.199 -746.07 77.0718 -746.07 -53.3665 -231.146 77.0718 -231.146 96.3553 GPRESSURE: 42550500 -82.7969 -723.157 15.9888 -513.116 -145.783 -305.821 -82.9099 -258.225 78.3979 PRESSAVG: 42550500 18.885 -68.141 28.9057 -68.141 -7.11973 6.72682 28.9057 6.72682 8.14876 GPRESSAVG: 42550500 18.0387 -65.4003 29.5212 -68.6051 -6.31718 6.04334 29.8603 5.2246 7.98027 TIMING: 42550500 CPU: 650.141, 0.00857303/step Wall: 650.141, 0.00857303/step, 17.7402 hours remaining, 3724.585938 MB of memory in use. ENERGY: 42550500 1935.7592 10266.8901 6803.3890 78.6502 -67546.4998 -635.4057 0.0000 0.0000 21900.2246 -27196.9923 309.5309 -49097.2169 -27021.7891 309.7877 -49.4034 -50.0606 310498.8762 6.6380 6.5673 PRESSURE: 42551000 -55.7502 -387.142 35.5829 -387.142 -293.861 -112.849 35.5829 -112.849 -547.088 GPRESSURE: 42551000 -21.6371 -279.847 -85.7277 -233.728 -120.479 -74.9956 -213.112 -231.848 -630.873 PRESSAVG: 42551000 -1.79438 -68.7514 5.42342 -68.7514 3.09227 -11.3817 5.42342 -11.3817 -12.9857 GPRESSAVG: 42551000 -1.56333 -67.6004 4.09571 -68.083 2.67367 -10.7849 6.53348 -13.7111 -13.1686 TIMING: 42551000 CPU: 654.399, 0.00851616/step Wall: 654.399, 0.00851616/step, 17.6214 hours remaining, 3724.585938 MB of memory in use. ENERGY: 42551000 1825.5868 10254.3944 6738.3388 85.4580 -67690.3807 -638.6766 0.0000 0.0000 22013.1993 -27412.0800 311.1277 -49425.2793 -27242.1509 309.3887 -298.8996 -257.6628 311226.1901 -3.8959 -4.0194 PRESSURE: 42551500 73.564 131.754 267.703 131.754 -126.647 -364.488 267.703 -364.488 249.114 GPRESSURE: 42551500 113.644 50.166 312.579 327.983 -182.495 -425.821 187.831 -160.518 245.765 PRESSAVG: 42551500 35.724 14.9183 25.2746 14.9183 -5.75681 23.6501 25.2746 23.6501 -16.3261 GPRESSAVG: 42551500 33.3998 15.1949 24.0981 15.7668 -6.21346 22.9956 26.8718 24.7054 -14.4036 TIMING: 42551500 CPU: 658.686, 0.00857407/step Wall: 658.686, 0.00857407/step, 17.74 hours remaining, 3724.585938 MB of memory in use. ENERGY: 42551500 1856.7344 10369.3563 6804.0411 67.8263 -67893.5907 -561.6702 0.0000 0.0000 21929.7686 -27427.5342 309.9485 -49357.3028 -27260.0100 310.0829 65.3436 58.9714 311509.4584 4.5470 4.2609 LDB: ============= START OF LOAD BALANCING ============== 664.069 LDB: ============== END OF LOAD BALANCING =============== 664.069 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 664.071 LDB: ============= START OF LOAD BALANCING ============== 664.41 LDB: Largest compute 2961 load 0.039793 is 13.4% of average load 0.297700 LDB: Average compute 0.010208 is 3.4% of average load 0.297700 LDB: TIME 664.412 LOAD: AVG 0.2977 MAX 0.324045 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3724.59 MB LDB: TIME 664.415 LOAD: AVG 0.2977 MAX 0.324045 PROXIES: TOTAL 1111 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3724.59 MB LDB: TIME 664.419 LOAD: AVG 0.2977 MAX 0.313945 PROXIES: TOTAL 1111 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3724.59 MB LDB: ============== END OF LOAD BALANCING =============== 664.422 LDB: =============== DONE WITH MIGRATION ================ 664.424 Info: useSync: 1 useProxySync: 0 PRESSURE: 42552000 -119.591 226.75 -44.8966 226.75 408.506 -84.381 -44.8966 -84.381 -256.617 GPRESSURE: 42552000 -72.132 165.648 70.107 200.12 385.102 -54.1242 227.944 28.9166 -275.743 PRESSAVG: 42552000 -3.05381 -35.1075 63.5358 -35.1075 -47.5345 30.9067 63.5358 30.9067 11.1808 GPRESSAVG: 42552000 -2.49472 -36.0274 64.438 -34.2627 -48.3463 31.3754 64.8937 29.796 11.6118 TIMING: 42552000 CPU: 662.963, 0.00855507/step Wall: 662.963, 0.00855507/step, 17.6995 hours remaining, 3724.585938 MB of memory in use. ENERGY: 42552000 1890.0117 10396.6760 6818.5126 86.0030 -67861.1285 -472.6246 0.0000 0.0000 21964.2239 -27178.3260 310.4355 -49142.5498 -27011.6213 310.4175 10.7660 12.4093 311309.5364 -13.1358 -13.0764 PRESSURE: 42552500 -263.79 -107.553 186.77 -107.553 -604.65 168.518 186.77 168.518 208.325 GPRESSURE: 42552500 -256.152 -96.6412 258.196 -248.424 -485.702 242.217 79.3813 245.882 158.24 PRESSAVG: 42552500 -53.4654 -33.6032 29.8082 -33.6032 6.84269 -20.9211 29.8082 -20.9211 -0.371285 GPRESSAVG: 42552500 -54.2759 -33.4193 26.9138 -30.9396 7.15584 -21.589 29.8497 -21.0956 -0.10944 TIMING: 42552500 CPU: 667.188, 0.00844919/step Wall: 667.188, 0.00844919/step, 17.4793 hours remaining, 3724.585938 MB of memory in use. ENERGY: 42552500 1847.4036 10315.8536 6832.5431 86.6510 -67602.0490 -626.5648 0.0000 0.0000 21997.2150 -27148.9475 310.9018 -49146.1625 -26970.1741 310.6029 -220.0384 -194.5380 311437.3991 -15.6647 -15.7432 PRESSURE: 42553000 93.5568 -176.68 336.403 -176.68 129.327 -393.846 336.403 -393.846 108.449 GPRESSURE: 42553000 158.953 -371.815 468.902 -233.8 94.4312 -263.72 234.679 -280.735 182.156 PRESSAVG: 42553000 13.1278 -11.8903 56.3036 -11.8903 -40.3475 -17.5519 56.3036 -17.5519 15.5753 GPRESSAVG: 42553000 14.7498 -12.5486 55.9368 -12.7819 -41.3702 -14.9848 59.1541 -20.0459 14.5117 TIMING: 42553000 CPU: 671.488, 0.00859997/step Wall: 671.488, 0.00859997/step, 17.79 hours remaining, 3724.585938 MB of memory in use. ENERGY: 42553000 1873.2683 10296.6488 6783.4107 78.7318 -67873.8188 -557.0082 0.0000 0.0000 21862.4193 -27536.3481 308.9966 -49398.7674 -27363.1753 310.2919 110.4443 145.1800 310960.9427 -3.8815 -4.0363 PRESSURE: 42553500 242.834 -300.51 -99.8466 -300.51 -463.555 89.4182 -99.8466 89.4182 145.503 GPRESSURE: 42553500 220.426 -159.749 47.2378 -240.021 -518.394 58.1551 -246.797 196.519 257.74 PRESSAVG: 42553500 -63.568 -58.5443 52.946 -58.5443 20.5767 -77.7395 52.946 -77.7395 -3.54059 GPRESSAVG: 42553500 -64.0239 -58.2644 54.0668 -58.2011 21.4942 -79.9121 52.6827 -78.7591 -2.35142 TIMING: 42553500 CPU: 675.761, 0.0085459/step Wall: 675.761, 0.0085459/step, 17.677 hours remaining, 3724.585938 MB of memory in use. ENERGY: 42553500 1860.3722 10324.3236 6815.1657 84.4707 -68055.4115 -474.5112 0.0000 0.0000 21994.5811 -27451.0094 310.8645 -49445.5905 -27278.9139 308.8742 -25.0724 -13.4094 311776.6251 -15.5106 -14.9604 LDB: ============= START OF LOAD BALANCING ============== 677.732 LDB: ============== END OF LOAD BALANCING =============== 677.732 LDB: =============== DONE WITH MIGRATION ================ 677.733 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 678.072 LDB: Largest compute 2961 load 0.040243 is 13.5% of average load 0.298197 LDB: Average compute 0.010238 is 3.4% of average load 0.298197 LDB: TIME 678.075 LOAD: AVG 0.298197 MAX 0.324299 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3724.59 MB LDB: TIME 678.077 LOAD: AVG 0.298197 MAX 0.324299 PROXIES: TOTAL 1111 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3724.59 MB LDB: TIME 678.08 LOAD: AVG 0.298197 MAX 0.314577 PROXIES: TOTAL 1110 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3724.59 MB LDB: ============== END OF LOAD BALANCING =============== 678.083 LDB: =============== DONE WITH MIGRATION ================ 678.085 Info: useSync: 1 useProxySync: 0 PRESSURE: 42554000 -223.622 -73.4141 -194.31 -73.4141 -883.214 -254.64 -194.31 -254.64 -548.796 GPRESSURE: 42554000 -229.823 5.34235 -205.999 15.3746 -848.704 -160.809 -179.455 -133.252 -498.864 PRESSAVG: 42554000 7.66364 -13.5566 -7.08315 -13.5566 8.96084 3.96714 -7.08315 3.96714 -16.205 GPRESSAVG: 42554000 7.63473 -16.4344 -7.2495 -11.5932 8.52019 5.93431 -6.69111 4.90096 -16.4155 TIMING: 42554000 CPU: 680.012, 0.00850257/step Wall: 680.012, 0.00850257/step, 17.5862 hours remaining, 3724.585938 MB of memory in use. ENERGY: 42554000 1928.4488 10265.6033 6810.5369 77.7972 -67709.8683 -817.6303 0.0000 0.0000 21848.9206 -27596.1919 308.8058 -49445.1125 -27425.6649 309.3848 -551.8773 -525.7967 310758.6056 0.1398 -0.0869 PRESSURE: 42554500 -121.852 68.2848 130.554 68.2848 513.348 -201.005 130.554 -201.005 -316.552 GPRESSURE: 42554500 14.8197 44.7033 48.6866 -13.6239 291.958 -148.594 4.39136 -195.201 -204.094 PRESSAVG: 42554500 49.2674 21.7461 66.5934 21.7461 12.186 58.7568 66.5934 58.7568 -4.25385 GPRESSAVG: 42554500 48.6459 21.2627 67.0584 22.2293 9.85334 57.1446 64.773 57.8671 -4.66267 TIMING: 42554500 CPU: 684.339, 0.0086536/step Wall: 684.339, 0.0086536/step, 17.8973 hours remaining, 3724.585938 MB of memory in use. ENERGY: 42554500 1887.7207 10423.4384 6786.0418 81.1692 -67603.6772 -869.4142 0.0000 0.0000 22018.8025 -27275.9188 311.2069 -49294.7213 -27100.6280 309.9274 24.9815 34.2279 311459.5653 19.0665 17.9455 WRITING COORDINATES TO DCD FILE AT STEP 42555000 WRITING COORDINATES TO RESTART FILE AT STEP 42555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42555000 359.624 -170.368 80.8882 -170.368 -371.688 160.675 80.8882 160.675 516.764 GPRESSURE: 42555000 225.693 -106.773 48.8273 -121.66 -196.693 129.501 8.22023 111.064 493.841 PRESSAVG: 42555000 -24.329 14.7229 88.5635 14.7229 31.5885 45.8781 88.5635 45.8781 -0.805737 GPRESSAVG: 42555000 -23.7313 15.9301 88.8716 12.5302 34.02 48.0378 87.5349 46.5691 -0.551483 TIMING: 42555000 CPU: 688.67, 0.00866217/step Wall: 688.67, 0.00866217/step, 17.9138 hours remaining, 3724.585938 MB of memory 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 1863.2804 10309.1062 6792.7213 91.2408 -67822.0372 -603.2692 0.0000 0.0000 22005.1626 -27363.7952 311.0141 -49368.9578 -27196.4069 309.8249 168.2336 174.2804 311188.4211 2.1513 3.2457 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42555000 LDB: ============= START OF LOAD BALANCING ============== 691.486 LDB: ============== END OF LOAD BALANCING =============== 691.486 LDB: =============== DONE WITH MIGRATION ================ 691.487 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 691.825 LDB: Largest compute 167 load 0.041087 is 13.8% of average load 0.297316 LDB: Average compute 0.010204 is 3.4% of average load 0.297316 LDB: TIME 691.828 LOAD: AVG 0.297316 MAX 0.320594 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3724.59 MB LDB: TIME 691.83 LOAD: AVG 0.297316 MAX 0.320594 PROXIES: TOTAL 1110 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3724.59 MB LDB: TIME 691.834 LOAD: AVG 0.297316 MAX 0.31349 PROXIES: TOTAL 1109 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3724.59 MB LDB: ============== END OF LOAD BALANCING =============== 691.836 LDB: =============== DONE WITH MIGRATION ================ 691.839 Info: useSync: 1 useProxySync: 0 PRESSURE: 42555500 -59.5861 80.5675 -257.045 80.5675 45.5504 219.398 -257.045 219.398 -19.7018 GPRESSURE: 42555500 6.81532 120.92 -71.4984 94.9066 15.236 223.154 -202.288 178.44 -14.3272 PRESSAVG: 42555500 -58.0685 12.3608 63.3708 12.3608 45.5862 70.4758 63.3708 70.4758 41.3276 GPRESSAVG: 42555500 -58.775 11.1348 63.0875 10.782 44.1591 70.1185 62.72 71.5099 42.0559 TIMING: 42555500 CPU: 692.951, 0.00856263/step Wall: 692.951, 0.00856263/step, 17.7068 hours remaining, 3724.585938 MB of memory in use. ENERGY: 42555500 1882.4908 10368.6941 6875.2876 80.3584 -67775.4460 -629.7465 0.0000 0.0000 21848.2646 -27350.0971 308.7966 -49198.3617 -27184.0437 310.8806 -11.2458 2.5747 310644.0845 9.6151 9.1467 PRESSURE: 42556000 368.252 -201.772 503.147 -201.772 -279.043 -129.491 503.147 -129.491 152.103 GPRESSURE: 42556000 352.198 -150.831 461.454 -435.751 -109.157 -66.9152 316.244 -46.6987 102.928 PRESSAVG: 42556000 8.43688 -15.9104 -10.1382 -15.9104 -1.5817 -6.99435 -10.1382 -6.99435 29.8626 GPRESSAVG: 42556000 8.69822 -18.3822 -10.6942 -14.2948 -0.848517 -8.47522 -10.6714 -7.39624 28.1802 TIMING: 42556000 CPU: 697.221, 0.00854016/step Wall: 697.221, 0.00854016/step, 17.6592 hours remaining, 3724.585938 MB of memory in use. ENERGY: 42556000 1804.7087 10311.9136 6783.6170 78.6895 -67619.8024 -662.8453 0.0000 0.0000 22186.9374 -27116.7816 313.5832 -49303.7190 -26936.4435 311.6773 80.4376 115.3231 310280.3958 12.2393 12.0100 PRESSURE: 42556500 305.441 171.72 -366.922 171.72 294.56 4.91399 -366.922 4.91399 209.689 GPRESSURE: 42556500 501.815 103.883 -442.517 65.186 117.69 -78.723 -262.346 307.739 252.58 PRESSAVG: 42556500 1.18258 -7.7669 -2.29815 -7.7669 -19.0795 -4.77488 -2.29815 -4.77488 -11.8517 GPRESSAVG: 42556500 0.620972 -7.30676 -2.54382 -6.52151 -19.1878 -3.63237 -3.96063 -3.96654 -10.4581 TIMING: 42556500 CPU: 701.572, 0.00870135/step Wall: 701.572, 0.00870135/step, 17.9913 hours remaining, 3724.585938 MB of memory in use. ENERGY: 42556500 1853.2167 10342.4847 6785.3503 79.5251 -67583.9038 -689.3870 0.0000 0.0000 21892.9097 -27319.8041 309.4276 -49212.7139 -27142.4646 311.6017 269.8968 290.6949 310745.4882 -9.9162 -9.6750 LDB: ============= START OF LOAD BALANCING ============== 705.276 LDB: ============== END OF LOAD BALANCING =============== 705.276 LDB: =============== DONE WITH MIGRATION ================ 705.277 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 705.614 LDB: Largest compute 2882 load 0.039172 is 13.1% of average load 0.297932 LDB: Average compute 0.010240 is 3.4% of average load 0.297932 LDB: TIME 705.617 LOAD: AVG 0.297932 MAX 0.320389 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3724.59 MB LDB: TIME 705.619 LOAD: AVG 0.297932 MAX 0.320389 PROXIES: TOTAL 1109 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3724.59 MB LDB: TIME 705.622 LOAD: AVG 0.297932 MAX 0.314303 PROXIES: TOTAL 1109 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3724.59 MB LDB: ============== END OF LOAD BALANCING =============== 705.625 LDB: =============== DONE WITH MIGRATION ================ 705.627 Info: useSync: 1 useProxySync: 0 PRESSURE: 42557000 251.388 -40.7471 -209.547 -40.7471 486.119 64.9194 -209.547 64.9194 446.58 GPRESSURE: 42557000 175.111 -35.0769 -98.2344 12.7535 520.343 -79.527 -229.201 -34.8256 510.514 PRESSAVG: 42557000 32.854 53.5627 45.636 53.5627 -4.30552 -2.11826 45.636 -2.11826 17.1885 GPRESSAVG: 42557000 32.5585 56.0337 46.033 50.9837 -3.53763 -0.892519 43.9389 -5.42566 16.1311 TIMING: 42557000 CPU: 705.868, 0.0085915/step Wall: 705.868, 0.0085915/step, 17.7629 hours remaining, 3724.585938 MB of memory in use. ENERGY: 42557000 1854.4417 10322.7954 6813.6659 90.9128 -67921.8875 -501.2938 0.0000 0.0000 22066.9305 -27274.4350 311.8871 -49341.3655 -27098.8530 309.7839 394.6955 401.9895 310331.0399 15.2457 15.0507 PRESSURE: 42557500 230.386 -305.077 -382.882 -305.077 -87.0392 117.747 -382.882 117.747 -401.866 GPRESSURE: 42557500 37.7904 -270.145 -418.831 -44.4387 68.8282 -118.736 -271.022 182.371 -355.465 PRESSAVG: 42557500 8.12449 9.01917 -0.727486 9.01917 25.6359 23.2978 -0.727485 23.2978 6.92213 GPRESSAVG: 42557500 7.09412 9.10189 -2.42967 8.09576 26.7032 24.1605 -0.266505 24.1914 6.3693 TIMING: 42557500 CPU: 710.144, 0.0085522/step Wall: 710.144, 0.0085522/step, 17.6805 hours remaining, 3724.585938 MB of memory in use. ENERGY: 42557500 1851.6825 10349.8062 6830.4378 94.2893 -67756.0280 -652.9886 0.0000 0.0000 21982.9691 -27299.8317 310.7004 -49282.8008 -27133.4773 310.2640 -86.1731 -82.9487 311494.1288 13.5608 13.3889 PRESSURE: 42558000 -791.063 402.912 67.4067 402.912 -192.61 151.246 67.4067 151.246 -713.59 GPRESSURE: 42558000 -903.79 620.351 95.9019 282.868 -74.2798 341.869 -125.048 -111.332 -631.465 PRESSAVG: 42558000 -26.1647 17.8442 -36.7604 17.8442 -33.3315 42.9191 -36.7604 42.9191 6.95059 GPRESSAVG: 42558000 -25.3449 16.6097 -36.6253 17.3226 -34.4024 42.3067 -34.4264 43.6134 7.50762 TIMING: 42558000 CPU: 714.445, 0.00860306/step Wall: 714.445, 0.00860306/step, 17.7844 hours remaining, 3724.585938 MB of memory in use. ENERGY: 42558000 1880.6251 10303.0996 6820.8082 90.2125 -67679.1591 -696.3125 0.0000 0.0000 21893.2098 -27387.5164 309.4318 -49280.7262 -27206.2559 310.3227 -565.7545 -536.5117 312184.5266 -17.5152 -17.4132 LDB: ============= START OF LOAD BALANCING ============== 719.009 LDB: ============== END OF LOAD BALANCING =============== 719.009 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 719.011 LDB: ============= START OF LOAD BALANCING ============== 719.35 LDB: Largest compute 3237 load 0.041634 is 13.9% of average load 0.299075 LDB: Average compute 0.010213 is 3.4% of average load 0.299075 LDB: TIME 719.353 LOAD: AVG 0.299075 MAX 0.321594 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3724.59 MB LDB: TIME 719.355 LOAD: AVG 0.299075 MAX 0.321594 PROXIES: TOTAL 1109 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3724.59 MB LDB: TIME 719.359 LOAD: AVG 0.299075 MAX 0.315348 PROXIES: TOTAL 1109 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3724.59 MB LDB: ============== END OF LOAD BALANCING =============== 719.362 LDB: =============== DONE WITH MIGRATION ================ 719.365 Info: useSync: 1 useProxySync: 0 PRESSURE: 42558500 -117.456 452.578 -66.9164 452.578 288.848 -20.7845 -66.9164 -20.7845 216.342 GPRESSURE: 42558500 -244.405 300.407 -89.4539 292.331 361.918 -130.289 19.8667 -194.987 257.494 PRESSAVG: 42558500 -67.1653 -26.6178 -31.2285 -26.6178 27.8131 41.3811 -31.2285 41.3811 -7.49217 GPRESSAVG: 42558500 -68.4833 -27.9965 -30.39 -26.8654 28.1192 40.1355 -31.5177 43.8652 -9.56205 TIMING: 42558500 CPU: 718.75, 0.00860949/step Wall: 718.75, 0.00860949/step, 17.7965 hours remaining, 3724.585938 MB of memory in use. ENERGY: 42558500 1906.0375 10337.3128 6789.2300 79.3318 -67790.4702 -518.2112 0.0000 0.0000 21674.4854 -27522.2839 306.3404 -49196.7693 -27361.2083 310.0034 129.2447 125.0024 311090.8577 -15.6148 -16.6420 PRESSURE: 42559000 -41.542 142.924 -65.0702 142.924 226.339 242.663 -65.0702 242.663 567.629 GPRESSURE: 42559000 88.8819 44.2764 1.02618 166.684 128.451 305.038 40.4267 212.265 615.52 PRESSAVG: 42559000 -60.5012 0.929222 -74.3471 0.929222 40.9962 -37.6627 -74.3471 -37.6627 7.28649 GPRESSAVG: 42559000 -59.2558 1.02983 -73.9591 1.77849 39.6819 -38.9775 -74.9933 -38.5266 8.01149 TIMING: 42559000 CPU: 722.993, 0.00848635/step Wall: 722.993, 0.00848635/step, 17.5408 hours remaining, 3724.585938 MB of memory in use. ENERGY: 42559000 1816.7665 10311.3958 6803.8600 87.4777 -67976.5890 -490.1588 0.0000 0.0000 21920.8449 -27526.4030 309.8224 -49447.2479 -27352.2653 309.3792 250.8087 277.6176 311116.7257 -4.0728 -3.8541 PRESSURE: 42559500 245.282 -69.0983 -12.3835 -69.0983 432.526 56.8928 -12.3835 56.8928 852.972 GPRESSURE: 42559500 338.576 -105.653 -106.884 -81.6488 372.025 60.7123 97.3484 -43.5875 855.572 PRESSAVG: 42559500 20.4037 -41.133 14.6908 -41.133 -1.79997 -20.3845 14.6908 -20.3845 18.4124 GPRESSAVG: 42559500 19.4913 -41.2644 12.6575 -42.2715 0.12911 -21.2164 14.7736 -19.805 18.4543 TIMING: 42559500 CPU: 727.257, 0.00852751/step Wall: 727.257, 0.00852751/step, 17.6247 hours remaining, 3724.585938 MB of memory in use. ENERGY: 42559500 1814.1341 10346.1771 6826.3605 91.9978 -68051.8233 -499.3525 0.0000 0.0000 21916.3445 -27556.1619 309.7588 -49472.5064 -27377.4177 309.1409 510.2600 522.0580 310305.4706 12.3387 12.6916 LDB: ============= START OF LOAD BALANCING ============== 732.684 LDB: ============== END OF LOAD BALANCING =============== 732.684 LDB: =============== DONE WITH MIGRATION ================ 732.686 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 733.03 LDB: Largest compute 2882 load 0.039018 is 13.0% of average load 0.300393 LDB: Average compute 0.010235 is 3.4% of average load 0.300393 LDB: TIME 733.033 LOAD: AVG 0.300393 MAX 0.32495 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3724.59 MB LDB: TIME 733.035 LOAD: AVG 0.300393 MAX 0.32495 PROXIES: TOTAL 1109 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3724.59 MB LDB: TIME 733.04 LOAD: AVG 0.300393 MAX 0.316848 PROXIES: TOTAL 1110 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3724.59 MB LDB: ============== END OF LOAD BALANCING =============== 733.043 LDB: =============== DONE WITH MIGRATION ================ 733.045 Info: useSync: 1 useProxySync: 0 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 493.414 -49.0703 -268.65 -49.0703 -268.121 -137.222 -268.65 -137.222 974.074 GPRESSURE: 42560000 350.879 111.945 -201.205 -84.9703 -141.139 -113.733 -335.588 229.398 958.625 PRESSAVG: 42560000 -0.460644 -19.6786 93.1606 -19.6786 4.92641 5.32872 93.1606 5.32872 -8.50054 GPRESSAVG: 42560000 0.121293 -18.4554 93.0369 -20.7256 3.9868 4.12229 91.8938 4.71867 -8.33882 TIMING: 42560000 CPU: 731.595, 0.00867657/step Wall: 731.595, 0.00867657/step, 17.9316 hours remaining, 3724.585938 MB of memory 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 1802.8674 10289.5254 6823.5012 83.1178 -67778.0881 -542.5736 0.0000 0.0000 21883.4452 -27438.2048 309.2938 -49321.6500 -27267.0813 309.3739 399.7889 389.4551 312511.0426 -1.3449 -1.4102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42560000 PRESSURE: 42560500 -995.421 -142.732 297.072 -142.732 -10.9617 76.1436 297.072 76.1436 962.862 GPRESSURE: 42560500 -746.916 -288.414 249.482 -12.6608 -15.5027 191.785 363.839 334.292 815.009 PRESSAVG: 42560500 1.97401 -62.5738 28.323 -62.5738 45.1599 22.8547 28.323 22.8547 -19.2877 GPRESSAVG: 42560500 3.07846 -62.8694 26.5756 -61.443 43.3811 23.7571 28.1301 23.757 -17.4328 TIMING: 42560500 CPU: 735.834, 0.0084763/step Wall: 735.834, 0.0084763/step, 17.5165 hours remaining, 3724.585938 MB of memory in use. ENERGY: 42560500 1833.0788 10430.7610 6821.1802 88.1170 -67718.6839 -724.2807 0.0000 0.0000 21891.9828 -27377.8447 309.4145 -49269.8275 -27210.0396 309.4505 -14.5070 17.5303 311862.7006 9.2821 9.6756 PRESSURE: 42561000 67.454 166.381 -610.603 166.381 -429.865 -32.3888 -610.603 -32.3888 -405.139 GPRESSURE: 42561000 -152.82 93.4401 -623.489 64.5409 -354.288 -65.3312 -502.875 68.7457 -204.74 PRESSAVG: 42561000 -23.6852 -51.3466 -77.3206 -51.3466 -2.60468 16.4624 -77.3206 16.4624 -26.9139 GPRESSAVG: 42561000 -22.2094 -49.4963 -76.7669 -49.8976 -2.81251 15.3004 -75.1513 14.3557 -28.0971 TIMING: 42561000 CPU: 740.104, 0.00854023/step Wall: 740.104, 0.00854023/step, 17.6474 hours remaining, 3724.585938 MB of memory in use. ENERGY: 42561000 1898.4208 10415.7149 6842.6198 82.4251 -68051.5574 -552.0779 0.0000 0.0000 21918.8968 -27445.5579 309.7948 -49364.4547 -27274.3161 308.8616 -255.8498 -237.2825 310569.1167 -17.7346 -17.7063 PRESSURE: 42561500 211.18 -439.648 -261.558 -439.648 -390.874 54.3953 -261.558 54.3953 -832.936 GPRESSURE: 42561500 290.923 -515.596 -143.898 -487.61 -455.898 144.126 -143.137 117.458 -783.299 PRESSAVG: 42561500 -14.949 -44.5103 14.3342 -44.5103 34.3924 -24.3133 14.3342 -24.3133 5.21595 GPRESSAVG: 42561500 -16.7632 -42.936 13.7924 -45.9296 32.8337 -22.8367 12.5213 -24.0353 6.35535 TIMING: 42561500 CPU: 744.405, 0.008603/step Wall: 744.405, 0.008603/step, 17.7759 hours remaining, 3724.585938 MB of memory in use. ENERGY: 42561500 1902.9189 10397.4375 6854.6000 95.7783 -67832.4414 -649.1513 0.0000 0.0000 21943.1946 -27287.6634 310.1383 -49230.8581 -27127.1780 310.4211 -337.5436 -316.0912 310273.8724 8.2198 7.4753 LDB: ============= START OF LOAD BALANCING ============== 746.386 LDB: ============== END OF LOAD BALANCING =============== 746.387 LDB: =============== DONE WITH MIGRATION ================ 746.387 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 746.737 LDB: Largest compute 388 load 0.040099 is 13.2% of average load 0.303566 LDB: Average compute 0.010235 is 3.4% of average load 0.303566 LDB: TIME 746.74 LOAD: AVG 0.303566 MAX 0.335531 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3724.59 MB LDB: TIME 746.742 LOAD: AVG 0.303566 MAX 0.335531 PROXIES: TOTAL 1110 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3724.59 MB LDB: TIME 746.747 LOAD: AVG 0.303566 MAX 0.320017 PROXIES: TOTAL 1110 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3724.59 MB LDB: ============== END OF LOAD BALANCING =============== 746.749 LDB: =============== DONE WITH MIGRATION ================ 746.752 Info: useSync: 1 useProxySync: 0 PRESSURE: 42562000 -518.127 334.83 -370.254 334.83 -514.535 411.554 -370.254 411.554 -53.272 GPRESSURE: 42562000 -460.02 250.437 -102.598 128.059 -495.675 94.4183 -277.486 395.902 -63.6957 PRESSAVG: 42562000 100.34 -2.02432 -1.55825 -2.02432 -56.3206 0.46337 -1.55825 0.46337 26.4176 GPRESSAVG: 42562000 100.7 0.343158 -2.06354 -3.1944 -56.9414 0.307993 -1.54367 -0.76025 25.9289 TIMING: 42562000 CPU: 748.71, 0.00860942/step Wall: 748.71, 0.00860942/step, 17.788 hours remaining, 3724.585938 MB of memory in use. ENERGY: 42562000 1884.1762 10450.5319 6840.0775 77.3861 -67874.5325 -557.7397 0.0000 0.0000 22159.9362 -27020.1643 313.2016 -49180.1005 -26853.3122 310.8876 -361.9781 -339.7969 312014.1121 23.4790 23.2293 PRESSURE: 42562500 -124.814 -16.9568 238.444 -16.9568 -681.462 -120.754 238.444 -120.754 -255.272 GPRESSURE: 42562500 -111.233 9.97848 165.353 -55.2236 -700.663 7.50234 267.284 -264.939 -148.773 PRESSAVG: 42562500 37.1714 -19.2454 13.6929 -19.2454 -4.62415 -53.1332 13.6929 -53.1332 -11.3193 GPRESSAVG: 42562500 38.3002 -19.468 13.648 -18.9926 -5.52798 -49.4944 11.9705 -55.0367 -11.3351 TIMING: 42562500 CPU: 752.975, 0.00853064/step Wall: 752.975, 0.00853064/step, 17.6241 hours remaining, 3724.585938 MB of memory in use. ENERGY: 42562500 1869.1941 10283.2685 6856.9136 86.5486 -67816.2987 -589.3562 0.0000 0.0000 22074.9005 -27234.8295 311.9998 -49309.7300 -27066.7436 311.3038 -353.8495 -320.2232 310911.1408 7.0760 7.1457 PRESSURE: 42563000 258.756 -106.665 97.4171 -106.665 244.574 54.0984 97.4171 54.0984 403.085 GPRESSURE: 42563000 346.09 -278.058 -44.8686 -77.6743 341.786 113.352 186.645 335.128 278.567 PRESSAVG: 42563000 59.9213 15.9887 24.1691 15.9887 -45.4975 -76.346 24.1691 -76.346 -9.9688 GPRESSAVG: 42563000 60.441 15.9241 23.4187 16.797 -44.9622 -78.1098 23.0417 -75.4418 -10.6245 TIMING: 42563000 CPU: 757.252, 0.00855285/step Wall: 757.252, 0.00855285/step, 17.6688 hours remaining, 3724.585938 MB of memory in use. ENERGY: 42563000 1842.5694 10318.9330 6892.1337 98.2279 -67714.1370 -472.7933 0.0000 0.0000 21936.4746 -27098.5918 310.0433 -49035.0664 -26928.6218 310.3011 302.1381 322.1476 310872.6785 1.4850 1.6181 LDB: ============= START OF LOAD BALANCING ============== 760.073 LDB: ============== END OF LOAD BALANCING =============== 760.073 LDB: =============== DONE WITH MIGRATION ================ 760.074 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 760.423 LDB: Largest compute 2882 load 0.041626 is 13.7% of average load 0.304286 LDB: Average compute 0.010228 is 3.4% of average load 0.304286 LDB: TIME 760.426 LOAD: AVG 0.304286 MAX 0.331754 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3724.59 MB LDB: TIME 760.428 LOAD: AVG 0.304286 MAX 0.331754 PROXIES: TOTAL 1110 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3724.59 MB LDB: TIME 760.434 LOAD: AVG 0.304286 MAX 0.3208 PROXIES: TOTAL 1111 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3724.59 MB LDB: ============== END OF LOAD BALANCING =============== 760.437 LDB: =============== DONE WITH MIGRATION ================ 760.439 Info: useSync: 1 useProxySync: 0 PRESSURE: 42563500 -658.079 -52.2538 -207.44 -52.2538 -772.348 -44.9921 -207.44 -44.9921 -293.693 GPRESSURE: 42563500 -380.565 -134.747 -29.3243 -61.0354 -863.815 11.2736 -50.295 23.3679 -325.926 PRESSAVG: 42563500 -51.9607 -9.26243 -18.1039 -9.26243 -53.2713 -15.9833 -18.1039 -15.9833 10.4039 GPRESSAVG: 42563500 -51.1731 -9.38132 -19.5855 -7.86765 -53.4171 -17.4179 -17.8086 -14.8867 11.4112 TIMING: 42563500 CPU: 761.541, 0.00857822/step Wall: 761.541, 0.00857822/step, 17.72 hours remaining, 3724.585938 MB of memory in use. ENERGY: 42563500 1927.0210 10356.4537 6871.3945 71.1849 -67507.3982 -792.6920 0.0000 0.0000 21969.4658 -27104.5703 310.5096 -49074.0361 -26932.3053 311.5278 -574.7068 -523.4352 312583.0865 -31.6094 -31.0596 PRESSURE: 42564000 -819.801 -239.805 -60.7288 -239.805 114.155 -450.941 -60.7288 -450.941 -251.218 GPRESSURE: 42564000 -611.749 -19.9581 -160.014 -131.729 -21.4567 -421.306 64.7922 -192.525 -316.014 PRESSAVG: 42564000 -11.0024 -37.4726 19.823 -37.4726 -53.1134 -32.4116 19.823 -32.4116 -8.15589 GPRESSAVG: 42564000 -12.2605 -35.9281 20.47 -39.3783 -52.7618 -31.3387 18.9844 -34.418 -9.29376 TIMING: 42564000 CPU: 765.787, 0.00849342/step Wall: 765.787, 0.00849342/step, 17.5436 hours remaining, 3724.585938 MB of memory in use. ENERGY: 42564000 1858.4153 10417.2697 6825.7794 76.0659 -67658.4652 -681.8724 0.0000 0.0000 22095.6120 -27067.1954 312.2925 -49162.8074 -26884.7497 310.9246 -318.9548 -316.4064 311514.4090 -24.0906 -24.7720 PRESSURE: 42564500 33.226 -222.001 -243.378 -222.001 282.743 -331.605 -243.378 -331.605 126.8 GPRESSURE: 42564500 -1.28264 -100.313 -239.608 -64.2644 286.037 -279.728 -59.6049 -537.336 253.738 PRESSAVG: 42564500 53.4444 46.7818 9.20105 46.7818 -33.7456 25.1462 9.20105 25.1462 30.7526 GPRESSAVG: 42564500 52.3089 47.868 10.3528 49.5829 -34.0333 25.0735 7.88292 28.0929 30.1755 TIMING: 42564500 CPU: 770.099, 0.0086227/step Wall: 770.099, 0.0086227/step, 17.8095 hours remaining, 3724.585938 MB of memory in use. ENERGY: 42564500 1917.2683 10386.7228 6885.5825 88.1516 -67829.8319 -452.8379 0.0000 0.0000 21944.2784 -27060.6662 310.1536 -49004.9446 -26899.8390 311.8140 147.5898 179.4974 310577.7623 16.8171 16.1504 LDB: ============= START OF LOAD BALANCING ============== 773.802 LDB: ============== END OF LOAD BALANCING =============== 773.802 LDB: =============== DONE WITH MIGRATION ================ 773.803 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 774.151 LDB: Largest compute 2961 load 0.041997 is 14.0% of average load 0.300087 LDB: Average compute 0.010291 is 3.4% of average load 0.300087 LDB: TIME 774.153 LOAD: AVG 0.300087 MAX 0.332582 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3724.59 MB LDB: TIME 774.156 LOAD: AVG 0.300087 MAX 0.332582 PROXIES: TOTAL 1111 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3724.59 MB LDB: TIME 774.16 LOAD: AVG 0.300087 MAX 0.31656 PROXIES: TOTAL 1110 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3724.59 MB LDB: ============== END OF LOAD BALANCING =============== 774.163 LDB: =============== DONE WITH MIGRATION ================ 774.165 Info: useSync: 1 useProxySync: 0 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 286.743 -112.347 33.7931 -112.347 -195.589 -84.1262 33.7931 -84.1262 -260.393 GPRESSURE: 42565000 275.485 19.9557 -58.5067 -122.304 -211.048 -88.8148 22.0213 -97.4801 -165.819 PRESSAVG: 42565000 42.7258 0.555716 55.3393 0.555716 -49.2692 -16.364 55.3393 -16.364 -15.5219 GPRESSAVG: 42565000 43.7603 0.9102 55.3453 0.613672 -48.2439 -14.7229 55.4321 -18.3046 -16.4207 TIMING: 42565000 CPU: 774.456, 0.00871499/step Wall: 774.456, 0.00871499/step, 17.9989 hours remaining, 3724.585938 MB of memory 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 1875.6244 10366.5313 6865.9749 86.8236 -67698.8456 -687.6697 0.0000 0.0000 21683.2373 -27508.3238 306.4641 -49191.5611 -27332.4812 310.0731 -56.4130 -33.7938 310846.6886 -7.3551 -6.9681 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42565000 PRESSURE: 42565500 499.063 118.1 -46.6958 118.1 -41.4265 -281.936 -46.6958 -281.936 356.622 GPRESSURE: 42565500 478.47 16.2818 -115.332 56.1705 39.3173 -319.02 -0.935222 -242.487 344.007 PRESSAVG: 42565500 20.3465 -2.86706 65.2637 -2.86706 -45.7686 27.0141 65.2637 27.0141 24.1143 GPRESSAVG: 42565500 19.2474 -2.31435 63.899 -3.80215 -45.5324 26.974 64.2481 28.6969 25.2156 TIMING: 42565500 CPU: 778.738, 0.00856383/step Wall: 778.738, 0.00856383/step, 17.6855 hours remaining, 3724.585938 MB of memory in use. ENERGY: 42565500 1898.4176 10293.4101 6830.5592 81.8922 -67702.4487 -622.5732 0.0000 0.0000 21838.6707 -27382.0722 308.6610 -49220.7429 -27214.9079 309.1071 271.4192 287.2646 309304.3274 -0.4359 -0.3565 PRESSURE: 42566000 770.547 79.4997 231.975 79.4997 166.685 200.681 231.975 200.681 -197.509 GPRESSURE: 42566000 828.749 -6.55432 367.239 93.3459 182.564 218.721 54.2703 150.48 -194.665 PRESSAVG: 42566000 42.8554 17.9855 69.0526 17.9855 -0.690303 15.0415 69.0526 15.0415 -41.9899 GPRESSAVG: 42566000 44.5555 16.8942 67.8264 17.7153 -1.60454 15.9294 69.3692 14.712 -41.7579 TIMING: 42566000 CPU: 783.007, 0.008538/step Wall: 783.007, 0.008538/step, 17.631 hours remaining, 3724.585938 MB of memory in use. ENERGY: 42566000 1872.7314 10310.4416 6823.8418 80.2203 -67721.7682 -705.7730 0.0000 0.0000 21933.5496 -27406.7565 310.0019 -49340.3061 -27226.6990 309.9181 246.5745 272.2159 310560.8274 0.0584 0.3977 LDB: ============= START OF LOAD BALANCING ============== 787.572 LDB: ============== END OF LOAD BALANCING =============== 787.572 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 787.575 LDB: ============= START OF LOAD BALANCING ============== 787.914 LDB: Largest compute 2942 load 0.040524 is 13.5% of average load 0.299657 LDB: Average compute 0.010273 is 3.4% of average load 0.299657 LDB: TIME 787.917 LOAD: AVG 0.299657 MAX 0.327735 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3724.59 MB LDB: TIME 787.919 LOAD: AVG 0.299657 MAX 0.327735 PROXIES: TOTAL 1110 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3724.59 MB LDB: TIME 787.924 LOAD: AVG 0.299657 MAX 0.316046 PROXIES: TOTAL 1111 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3724.59 MB LDB: ============== END OF LOAD BALANCING =============== 787.926 LDB: =============== DONE WITH MIGRATION ================ 787.928 Info: useSync: 1 useProxySync: 0 PRESSURE: 42566500 55.7166 109.893 -38.4764 109.893 -457.335 196.553 -38.4764 196.553 106.14 GPRESSURE: 42566500 -115.939 309.801 -24.5592 175.687 -274.783 357.427 -94.3148 146.001 180.979 PRESSAVG: 42566500 -0.773448 -40.4634 41.6833 -40.4634 22.5711 -11.876 41.6833 -11.876 28.1129 GPRESSAVG: 42566500 -2.96674 -37.5745 43.1412 -41.2295 22.4427 -10.1582 44.2375 -12.0166 27.7144 TIMING: 42566500 CPU: 787.335, 0.00865498/step Wall: 787.335, 0.00865498/step, 17.8713 hours remaining, 3724.585938 MB of memory in use. ENERGY: 42566500 1898.2962 10218.0287 6854.5614 90.5284 -67735.5651 -704.9034 0.0000 0.0000 21860.3314 -27518.7225 308.9671 -49379.0539 -27341.3151 310.2958 -98.4928 -69.9146 310536.7634 16.6369 15.7301 PRESSURE: 42567000 -277.739 -335.006 -227.134 -335.006 -126.961 -60.9296 -227.134 -60.9296 -46.9807 GPRESSURE: 42567000 -210.954 -248.718 -62.9402 -506.966 -86.3856 -89.2346 55.4097 216.354 -136.666 PRESSAVG: 42567000 27.2129 -5.99542 33.134 -5.99542 37.3063 4.03111 33.134 4.03111 14.478 GPRESSAVG: 42567000 25.6349 -5.591 32.6544 -5.69427 37.6845 1.55729 33.8356 5.0256 12.3696 TIMING: 42567000 CPU: 791.639, 0.00860925/step Wall: 791.639, 0.00860924/step, 17.7757 hours remaining, 3724.585938 MB of memory in use. ENERGY: 42567000 1839.3216 10443.6654 6825.7300 89.5522 -67824.1509 -723.1746 0.0000 0.0000 22087.6282 -27261.4281 312.1796 -49349.0563 -27084.8517 310.4469 -150.5601 -144.6684 310093.1214 26.3324 25.2297 PRESSURE: 42567500 -44.0971 -504.079 213.327 -504.079 318.182 168.876 213.327 168.876 217.417 GPRESSURE: 42567500 -97.1207 -101.713 127.521 -368.169 323.878 337.576 -84.2342 259.904 287.608 PRESSAVG: 42567500 66.2712 14.6939 32.2731 14.6939 -36.175 88.6541 32.2731 88.6541 -17.809 GPRESSAVG: 42567500 65.595 16.1225 29.508 15.6863 -36.683 91.101 32.1248 87.2022 -17.465 TIMING: 42567500 CPU: 795.882, 0.00848569/step Wall: 795.882, 0.0084857/step, 17.5194 hours remaining, 3724.585938 MB of memory in use. ENERGY: 42567500 1888.1895 10403.9835 6885.0688 67.9340 -67676.3733 -535.9780 0.0000 0.0000 21766.0337 -27201.1418 307.6343 -48967.1754 -27036.6989 309.7431 163.8341 171.4549 311075.1454 4.0957 3.8157 LDB: ============= START OF LOAD BALANCING ============== 801.303 LDB: ============== END OF LOAD BALANCING =============== 801.303 LDB: =============== DONE WITH MIGRATION ================ 801.304 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 801.646 LDB: Largest compute 1136 load 0.041346 is 13.8% of average load 0.299368 LDB: Average compute 0.010273 is 3.4% of average load 0.299368 LDB: TIME 801.649 LOAD: AVG 0.299368 MAX 0.328587 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3724.59 MB LDB: TIME 801.651 LOAD: AVG 0.299368 MAX 0.328587 PROXIES: TOTAL 1111 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3724.59 MB LDB: TIME 801.656 LOAD: AVG 0.299368 MAX 0.315603 PROXIES: TOTAL 1111 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3724.59 MB LDB: ============== END OF LOAD BALANCING =============== 801.659 LDB: =============== DONE WITH MIGRATION ================ 801.661 Info: useSync: 1 useProxySync: 0 PRESSURE: 42568000 199.133 -32.5872 243.573 -32.5872 -252.793 -78.9309 243.573 -78.9309 409.336 GPRESSURE: 42568000 235.31 42.2578 110.461 -28.1787 -257.616 -144.687 218.737 -75.684 439.354 PRESSAVG: 42568000 5.08906 -58.8995 5.17599 -58.8995 46.0059 25.26 5.17599 25.26 20.4061 GPRESSAVG: 42568000 5.8354 -59.6531 5.92101 -58.5578 45.2375 25.3966 5.31103 24.1064 20.3017 TIMING: 42568000 CPU: 800.202, 0.00863866/step Wall: 800.202, 0.00863866/step, 17.834 hours remaining, 3724.585938 MB of memory in use. ENERGY: 42568000 1897.2521 10287.3900 6839.2901 73.1393 -67826.1509 -738.3777 0.0000 0.0000 22129.6569 -27337.8002 312.7737 -49467.4571 -27171.5845 310.4583 118.5588 139.0161 310233.0443 23.8337 23.7915 PRESSURE: 42568500 66.5888 13.803 -250.802 13.803 -124.454 -337.845 -250.802 -337.845 -268.381 GPRESSURE: 42568500 94.953 109.148 -388.173 -165.496 5.35811 -341.684 -215.2 -299.366 -381.463 PRESSAVG: 42568500 -32.2802 10.9826 40.0138 10.9826 32.7619 11.0616 40.0138 11.0616 -13.7741 GPRESSAVG: 42568500 -32.4135 10.7793 38.4613 9.3181 33.3352 9.87424 40.7363 11.153 -11.9663 TIMING: 42568500 CPU: 804.499, 0.00859477/step Wall: 804.499, 0.00859477/step, 17.7422 hours remaining, 3724.585938 MB of memory in use. ENERGY: 42568500 1904.0065 10297.5806 6834.1601 79.4224 -68113.1088 -460.1376 0.0000 0.0000 21943.2798 -27514.7970 310.1395 -49458.0768 -27341.6658 309.9729 -108.7490 -93.7173 311437.6706 -4.4308 -3.6816 PRESSURE: 42569000 -0.387876 441.959 91.1987 441.959 427.138 292.862 91.1987 292.862 54.5752 GPRESSURE: 42569000 238.982 410.325 230.999 497.579 332.087 361.572 114.654 48.3848 -24.0511 PRESSAVG: 42569000 -63.2494 -70.0502 9.92339 -70.0502 49.7406 -5.20351 9.92339 -5.20351 11.1893 GPRESSAVG: 42569000 -60.6627 -70.3955 9.59269 -68.3265 49.562 -6.5808 11.462 -4.62204 11.5294 TIMING: 42569000 CPU: 808.77, 0.00854179/step Wall: 808.77, 0.00854179/step, 17.6317 hours remaining, 3724.585938 MB of memory in use. ENERGY: 42569000 1844.3788 10230.1039 6855.9209 89.6035 -67952.9250 -465.0448 0.0000 0.0000 21807.1769 -27590.7857 308.2158 -49397.9626 -27418.2022 308.3525 160.4418 182.3394 310715.8667 -0.7732 0.1429 PRESSURE: 42569500 34.4497 88.7789 -159.586 88.7789 82.7991 -215.57 -159.586 -215.57 91.2519 GPRESSURE: 42569500 132.082 -6.12759 -23.049 271.98 -71.4955 -156.213 20.709 -294.183 248.491 PRESSAVG: 42569500 -4.8399 -92.2472 16.084 -92.2472 87.9738 1.79318 16.084 1.79318 -1.24427 GPRESSAVG: 42569500 -2.98215 -93.719 15.422 -91.078 87.386 1.3819 16.6621 2.78437 -0.939143 TIMING: 42569500 CPU: 813.061, 0.00858308/step Wall: 813.061, 0.00858308/step, 17.7157 hours remaining, 3724.585938 MB of memory in use. ENERGY: 42569500 1856.3998 10272.5628 6844.3303 80.4036 -67782.6839 -670.6386 0.0000 0.0000 21903.1710 -27496.4549 309.5726 -49399.6259 -27327.4449 309.4230 69.5003 103.0259 309218.8579 27.2965 27.8216 LDB: ============= START OF LOAD BALANCING ============== 815.033 LDB: ============== END OF LOAD BALANCING =============== 815.033 LDB: =============== DONE WITH MIGRATION ================ 815.034 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 815.379 LDB: Largest compute 2961 load 0.041138 is 13.7% of average load 0.300669 LDB: Average compute 0.010321 is 3.4% of average load 0.300669 LDB: TIME 815.382 LOAD: AVG 0.300669 MAX 0.328552 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3724.59 MB LDB: TIME 815.384 LOAD: AVG 0.300669 MAX 0.328552 PROXIES: TOTAL 1111 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3724.59 MB LDB: TIME 815.39 LOAD: AVG 0.300669 MAX 0.317124 PROXIES: TOTAL 1112 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3724.59 MB LDB: ============== END OF LOAD BALANCING =============== 815.393 LDB: =============== DONE WITH MIGRATION ================ 815.396 Info: useSync: 1 useProxySync: 0 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 -133.359 405.208 -56.8842 405.208 -221.35 248.007 -56.8842 248.007 157.787 GPRESSURE: 42570000 -168.321 269.027 -85.895 159.552 -211.767 296.36 163.045 104.787 342.927 PRESSAVG: 42570000 -63.5838 -39.0488 13.2836 -39.0488 78.3097 11.138 13.2836 11.138 20.6335 GPRESSAVG: 42570000 -62.8976 -39.6528 10.9985 -39.5152 80.1837 11.4119 15.3022 9.16681 20.2596 TIMING: 42570000 CPU: 817.369, 0.00861514/step Wall: 817.369, 0.00861514/step, 17.7807 hours remaining, 3730.585938 MB of memory 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 1868.1965 10401.7823 6873.6256 80.9460 -67872.5884 -623.9608 0.0000 0.0000 21755.0841 -27516.9148 307.4796 -49271.9989 -27350.5225 309.1031 -65.6405 -12.3872 310823.3161 11.7865 12.5152 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42570000 PRESSURE: 42570500 702.088 -135.989 -17.1467 -135.989 918.518 90.3993 -17.1467 90.3993 1089.51 GPRESSURE: 42570500 642.604 -160.14 -155.731 100.968 920.766 159.639 37.9468 126.753 1164.45 PRESSAVG: 42570500 26.5086 -58.2702 -21.4409 -58.2702 50.2538 16.4927 -21.4409 16.4927 3.91334 GPRESSAVG: 42570500 25.6266 -62.0808 -21.8522 -56.1217 51.4007 17.1466 -21.9008 16.5564 4.64143 TIMING: 42570500 CPU: 821.625, 0.00851286/step Wall: 821.625, 0.00851286/step, 17.5684 hours remaining, 3730.585938 MB of memory in use. ENERGY: 42570500 1850.6205 10320.8662 6866.4014 91.3216 -68396.1574 -288.5174 0.0000 0.0000 21998.7162 -27556.7489 310.9230 -49555.4651 -27382.3697 309.5156 903.3729 909.2718 308686.6267 26.8919 27.2229 PRESSURE: 42571000 84.2513 -58.9218 -96.7803 -58.9218 -626.652 711.931 -96.7803 711.931 5.21343 GPRESSURE: 42571000 111.977 -19.2674 -145.007 -217.748 -553.569 753.634 -4.25598 702.033 31.231 PRESSAVG: 42571000 29.2084 -61.966 57.5723 -61.966 -41.4353 32.5592 57.5723 32.5592 14.3177 GPRESSAVG: 42571000 27.7209 -60.7742 57.6373 -61.9626 -41.3515 33.6994 58.1481 31.1824 13.111 TIMING: 42571000 CPU: 825.895, 0.00853859/step Wall: 825.895, 0.00853859/step, 17.6203 hours remaining, 3730.585938 MB of memory in use. ENERGY: 42571000 1942.2601 10241.8924 6869.2915 90.1808 -67728.8566 -607.4779 0.0000 0.0000 21736.3921 -27456.3177 307.2154 -49192.7098 -27287.7856 309.8899 -179.0625 -136.7870 311304.8681 0.6969 -0.1732 LDB: ============= START OF LOAD BALANCING ============== 828.757 LDB: ============== END OF LOAD BALANCING =============== 828.757 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 828.759 LDB: ============= START OF LOAD BALANCING ============== 829.101 LDB: Largest compute 130 load 0.042651 is 14.3% of average load 0.298580 LDB: Average compute 0.010261 is 3.4% of average load 0.298580 LDB: TIME 829.104 LOAD: AVG 0.29858 MAX 0.327758 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3730.59 MB LDB: TIME 829.107 LOAD: AVG 0.29858 MAX 0.327758 PROXIES: TOTAL 1112 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3730.59 MB LDB: TIME 829.111 LOAD: AVG 0.29858 MAX 0.314704 PROXIES: TOTAL 1113 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3730.59 MB LDB: ============== END OF LOAD BALANCING =============== 829.113 LDB: =============== DONE WITH MIGRATION ================ 829.116 Info: useSync: 1 useProxySync: 0 PRESSURE: 42571500 397.909 -68.8747 -26.4086 -68.8747 -387.085 339.566 -26.4086 339.566 -452.841 GPRESSURE: 42571500 485.814 -199.264 -36.3611 -61.2806 -334.048 275.656 -36.222 344.734 -552.213 PRESSAVG: 42571500 -44.6118 -52.6273 32.3069 -52.6273 23.6724 28.4637 32.3069 28.4637 -28.5051 GPRESSAVG: 42571500 -45.6283 -51.5719 32.4354 -53.7319 25.0839 29.2829 31.4136 28.8859 -29.9186 TIMING: 42571500 CPU: 830.212, 0.00863459/step Wall: 830.212, 0.00863459/step, 17.8172 hours remaining, 3730.585938 MB of memory in use. ENERGY: 42571500 1807.6425 10353.3197 6859.7904 85.5063 -67851.3821 -667.2099 0.0000 0.0000 21907.9536 -27504.3795 309.6402 -49412.3331 -27332.1525 309.5582 -147.3392 -133.4820 310124.6624 -16.4815 -16.8210 PRESSURE: 42572000 -384.958 -20.4946 -232.416 -20.4946 325.374 176.94 -232.416 176.94 547.782 GPRESSURE: 42572000 -277.261 -74.9166 -196.81 136.074 387.009 246.598 -275.162 70.0797 475.05 PRESSAVG: 42572000 -23.0295 -64.5036 -13.7231 -64.5036 30.9641 58.0775 -13.7231 58.0775 11.731 GPRESSAVG: 42572000 -21.9602 -65.2372 -12.8114 -64.1024 27.9472 55.5717 -12.7718 59.092 13.4426 TIMING: 42572000 CPU: 834.479, 0.00853355/step Wall: 834.479, 0.00853355/step, 17.6076 hours remaining, 3730.585938 MB of memory in use. ENERGY: 42572000 1852.0899 10409.1020 6841.4561 81.7987 -67926.8706 -504.6893 0.0000 0.0000 21943.0284 -27304.0848 310.1359 -49247.1132 -27138.1466 309.7600 162.7326 194.9326 310729.5453 6.5552 6.4765 PRESSURE: 42572500 147.108 -434.911 339.297 -434.911 -290.189 142.288 339.297 142.288 -346.527 GPRESSURE: 42572500 242.095 -315.095 279.004 -449.311 -264.322 262.163 476.158 15.8328 -363.798 PRESSAVG: 42572500 9.37535 -34.5733 29.3373 -34.5733 10.923 80.9892 29.3373 80.9892 -8.12441 GPRESSAVG: 42572500 7.31541 -34.449 27.1726 -34.499 10.5233 81.1454 30.6188 81.5675 -7.07241 TIMING: 42572500 CPU: 838.729, 0.00849981/step Wall: 838.729, 0.00849981/step, 17.5368 hours remaining, 3730.585938 MB of memory in use. ENERGY: 42572500 1914.6600 10223.5754 6827.6105 81.9678 -67992.9993 -261.6613 0.0000 0.0000 21962.8575 -27243.9895 310.4162 -49206.8470 -27065.0769 311.5131 -163.2027 -128.6750 310357.3814 4.0580 3.5888 LDB: ============= START OF LOAD BALANCING ============== 842.429 LDB: ============== END OF LOAD BALANCING =============== 842.429 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 842.431 LDB: ============= START OF LOAD BALANCING ============== 842.784 LDB: Largest compute 3196 load 0.040559 is 13.4% of average load 0.302112 LDB: Average compute 0.010215 is 3.4% of average load 0.302112 LDB: TIME 842.788 LOAD: AVG 0.302112 MAX 0.34643 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3730.59 MB LDB: TIME 842.79 LOAD: AVG 0.302112 MAX 0.34643 PROXIES: TOTAL 1113 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3730.59 MB LDB: TIME 842.794 LOAD: AVG 0.302112 MAX 0.318484 PROXIES: TOTAL 1111 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3730.59 MB LDB: ============== END OF LOAD BALANCING =============== 842.797 LDB: =============== DONE WITH MIGRATION ================ 842.799 Info: useSync: 1 useProxySync: 0 PRESSURE: 42573000 -439.92 163.392 173.567 163.392 -177.576 -87.165 173.567 -87.165 -474.784 GPRESSURE: 42573000 -352.067 -9.15415 237.662 113.24 -334.098 -188.359 16.8687 -118.348 -380.75 PRESSAVG: 42573000 -0.287272 3.91378 -8.61029 3.91378 -2.06511 41.6382 -8.61029 41.6382 -12.4644 GPRESSAVG: 42573000 -0.00581612 4.39713 -8.71371 5.66408 -3.55827 40.9643 -8.21966 42.614 -11.4218 TIMING: 42573000 CPU: 843.045, 0.00863284/step Wall: 843.045, 0.00863284/step, 17.81 hours remaining, 3730.585938 MB of memory in use. ENERGY: 42573000 1874.9745 10381.4359 6854.8982 91.8794 -67724.6600 -718.9991 0.0000 0.0000 21963.7213 -27276.7498 310.4284 -49240.4711 -27104.7929 309.7820 -364.0937 -355.6385 310213.2468 -4.9389 -4.9953 PRESSURE: 42573500 -198.896 111.994 -97.1971 111.994 217.33 90.1674 -97.1971 90.1674 -226.945 GPRESSURE: 42573500 -151.408 122.921 -59.9429 143.269 161.927 113.433 -192.205 126.563 -183.254 PRESSAVG: 42573500 -25.9998 -16.0064 28.5748 -16.0064 0.661905 4.37353 28.5748 4.37353 40.0236 GPRESSAVG: 42573500 -24.5772 -16.2367 29.276 -15.7534 1.15387 3.41855 27.1641 3.62032 38.4703 TIMING: 42573500 CPU: 847.374, 0.00865768/step Wall: 847.374, 0.00865768/step, 17.8601 hours remaining, 3730.585938 MB of memory in use. ENERGY: 42573500 1859.0136 10432.0128 6798.4320 88.0870 -68003.4045 -406.5649 0.0000 0.0000 21879.8368 -27352.5872 309.2428 -49232.4240 -27176.1476 310.5687 -69.5037 -57.5783 311121.6420 4.8952 5.0157 PRESSURE: 42574000 -149.035 -164.166 -134.025 -164.166 -904.207 -15.0313 -134.025 -15.0313 68.793 GPRESSURE: 42574000 -257.923 -200.589 -30.6923 -47.2441 -733.087 6.29098 -225.496 -42.4303 68.3599 PRESSAVG: 42574000 -30.1485 -37.6218 16.1072 -37.6218 11.8588 -61.8597 16.1072 -61.8597 9.70613 GPRESSAVG: 42574000 -31.1778 -34.5284 14.609 -38.2533 12.3573 -62.0944 17.1498 -63.7297 11.0457 TIMING: 42574000 CPU: 851.655, 0.00856258/step Wall: 851.655, 0.00856258/step, 17.6627 hours remaining, 3730.585938 MB of memory in use. ENERGY: 42574000 1912.9006 10414.3291 6850.6503 90.2287 -67904.1861 -483.5616 0.0000 0.0000 21790.0278 -27329.6113 307.9735 -49119.6391 -27161.5984 310.4337 -328.1496 -307.5501 311824.9393 -2.8612 -2.5916 LDB: ============= START OF LOAD BALANCING ============== 856.235 LDB: ============== END OF LOAD BALANCING =============== 856.235 LDB: =============== DONE WITH MIGRATION ================ 856.236 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 856.588 LDB: Largest compute 3196 load 0.040425 is 13.3% of average load 0.303410 LDB: Average compute 0.010233 is 3.4% of average load 0.303410 LDB: TIME 856.591 LOAD: AVG 0.30341 MAX 0.339507 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3730.59 MB LDB: TIME 856.594 LOAD: AVG 0.30341 MAX 0.339507 PROXIES: TOTAL 1111 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3730.59 MB LDB: TIME 856.598 LOAD: AVG 0.30341 MAX 0.319978 PROXIES: TOTAL 1111 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3730.59 MB LDB: ============== END OF LOAD BALANCING =============== 856.601 LDB: =============== DONE WITH MIGRATION ================ 856.603 Info: useSync: 1 useProxySync: 0 PRESSURE: 42574500 -296.084 99.1587 167.329 99.1587 -406.431 -132.442 167.329 -132.442 276.155 GPRESSURE: 42574500 -305.406 132.228 -24.9318 60.5071 -301.266 76.9936 207.651 -153.664 236.537 PRESSAVG: 42574500 -54.9317 -18.864 35.4955 -18.864 36.7939 61.508 35.4955 61.508 18.3745 GPRESSAVG: 42574500 -55.6423 -19.8245 37.8696 -17.3803 36.4318 60.6374 35.0362 59.6304 19.6158 TIMING: 42574500 CPU: 856.01, 0.00870893/step Wall: 856.01, 0.00870893/step, 17.9634 hours remaining, 3730.585938 MB of memory in use. ENERGY: 42574500 1851.8506 10335.1375 6830.0620 76.0527 -67714.2321 -667.9131 0.0000 0.0000 21953.4348 -27335.6077 310.2830 -49289.0425 -27165.0445 309.7686 -142.1199 -123.3783 311166.4145 0.0789 0.1351 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 -289.671 162.478 -621.723 162.478 -540.101 173.27 -621.723 173.27 -122.556 GPRESSURE: 42575000 -155.349 154.115 -581.604 93.9761 -511.182 170.815 -662.993 153.544 -257.858 PRESSAVG: 42575000 -50.6746 31.7701 12.6553 31.7701 60.8809 25.2066 12.6553 25.2066 -26.9311 GPRESSAVG: 42575000 -51.2908 28.8975 12.6246 29.149 59.2065 24.51 13.9628 24.9401 -27.6791 TIMING: 42575000 CPU: 860.343, 0.00866588/step Wall: 860.343, 0.00866588/step, 17.8734 hours remaining, 3736.585938 MB of memory 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 1860.9887 10280.2030 6817.6892 87.6657 -67866.9859 -555.7985 0.0000 0.0000 21881.7678 -27494.4700 309.2701 -49376.2378 -27322.8472 310.5993 -317.4426 -308.1299 311083.4587 -5.5749 -6.5878 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42575000 PRESSURE: 42575500 -457.655 -93.6565 -492.702 -93.6565 235.806 209.245 -492.702 209.245 147.427 GPRESSURE: 42575500 -285.692 -279.859 -470.74 -70.8589 240.514 198.083 -348.787 165.352 10.1235 PRESSAVG: 42575500 -60.9624 88.165 -28.4669 88.165 42.6707 6.08428 -28.4669 6.08428 -13.0913 GPRESSAVG: 42575500 -61.7506 88.8886 -27.7796 87.0691 45.4202 9.48732 -29.6214 4.09873 -13.9812 TIMING: 42575500 CPU: 864.646, 0.00860727/step Wall: 864.646, 0.00860727/step, 17.7513 hours remaining, 3736.585938 MB of memory in use. ENERGY: 42575500 1875.9143 10341.5812 6843.2386 79.0365 -67570.8466 -679.8446 0.0000 0.0000 21889.9237 -27220.9969 309.3853 -49110.9206 -27056.8211 310.2339 -24.8076 -11.6848 311266.3008 -10.4610 -10.1038 LDB: ============= START OF LOAD BALANCING ============== 870.075 LDB: ============== END OF LOAD BALANCING =============== 870.076 LDB: =============== DONE WITH MIGRATION ================ 870.077 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 870.428 LDB: Largest compute 130 load 0.040103 is 13.3% of average load 0.301859 LDB: Average compute 0.010220 is 3.4% of average load 0.301859 LDB: TIME 870.431 LOAD: AVG 0.301859 MAX 0.335979 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3736.59 MB LDB: TIME 870.433 LOAD: AVG 0.301859 MAX 0.335979 PROXIES: TOTAL 1111 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3736.59 MB LDB: TIME 870.437 LOAD: AVG 0.301859 MAX 0.318343 PROXIES: TOTAL 1110 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3736.59 MB LDB: ============== END OF LOAD BALANCING =============== 870.439 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 870.443 PRESSURE: 42576000 -77.4093 10.5656 -179.32 10.5656 -176.119 92.9731 -179.32 92.9731 263.269 GPRESSURE: 42576000 -35.0393 -169.022 -192.586 2.49707 -229.452 39.1585 -70.5196 228.977 309.179 PRESSAVG: 42576000 -34.1157 68.1319 -59.5274 68.1319 25.0053 -13.7232 -59.5274 -13.7232 31.4448 GPRESSAVG: 42576000 -32.3662 68.0374 -60.2504 70.2984 24.0626 -13.3757 -57.4364 -15.4075 31.3358 TIMING: 42576000 CPU: 868.994, 0.00869468/step Wall: 868.994, 0.00869468/step, 17.9304 hours remaining, 3736.585938 MB of memory in use. ENERGY: 42576000 1870.3508 10388.4184 6788.8763 88.5929 -67889.2442 -483.0400 0.0000 0.0000 21938.5214 -27297.5243 310.0722 -49236.0457 -27121.3359 310.3702 3.2471 14.8960 311710.2600 7.4448 7.6774 PRESSURE: 42576500 484.254 -35.4847 -296.749 -35.4847 708.032 -72.792 -296.749 -72.792 394.599 GPRESSURE: 42576500 514.542 100.089 -198.291 -24.9818 626.548 -213.723 -298.283 148.549 407.917 PRESSAVG: 42576500 -36.9909 38.3686 -13.9798 38.3686 42.8882 7.68634 -13.9798 7.68634 -6.10673 GPRESSAVG: 42576500 -36.5128 37.856 -13.7871 37.2856 42.9433 8.77358 -14.517 8.71823 -7.38126 TIMING: 42576500 CPU: 873.274, 0.00856144/step Wall: 873.274, 0.00856144/step, 17.6544 hours remaining, 3736.585938 MB of memory in use. ENERGY: 42576500 1904.4959 10437.8742 6819.9634 78.0433 -67860.5663 -287.4522 0.0000 0.0000 21904.3309 -27003.3107 309.5890 -48907.6417 -26832.9692 310.3141 528.9615 516.3359 312407.2226 -0.0698 -0.3169 PRESSURE: 42577000 526.818 -39.6979 -13.5428 -39.6979 271.555 -196.92 -13.5428 -196.92 -72.343 GPRESSURE: 42577000 411.934 -179.563 110.033 -226.768 487.69 -288.369 56.4591 -348.705 -119.09 PRESSAVG: 42577000 -5.48582 68.7967 -52.7429 68.7967 17.1757 13.3548 -52.7429 13.3548 -5.33758 GPRESSAVG: 42577000 -5.45701 68.6839 -52.3364 69.433 18.3657 15.0563 -52.5072 11.7284 -5.59037 TIMING: 42577000 CPU: 877.549, 0.00854989/step Wall: 877.549, 0.00854988/step, 17.6294 hours remaining, 3736.585938 MB of memory in use. ENERGY: 42577000 1887.9982 10361.9486 6852.8866 76.5819 -67856.8855 -498.0948 0.0000 0.0000 21978.3659 -27197.1991 310.6354 -49175.5650 -27042.4427 310.7749 242.0102 260.1780 311262.8754 2.1174 2.4394 PRESSURE: 42577500 -720.329 170.44 -33.9613 170.44 200.406 265.398 -33.9613 265.398 -55.6051 GPRESSURE: 42577500 -652.785 261.772 -58.1301 -3.05537 -0.249992 171.611 -217.84 290.549 68.4639 PRESSAVG: 42577500 -27.7175 44.0362 21.1123 44.0362 12.3135 1.0195 21.1123 1.0195 6.72863 GPRESSAVG: 42577500 -27.2239 45.8801 20.2006 41.7467 13.6267 -0.744288 18.0136 0.917159 8.62401 TIMING: 42577500 CPU: 881.785, 0.00847239/step Wall: 881.785, 0.00847239/step, 17.4684 hours remaining, 3736.585938 MB of memory in use. ENERGY: 42577500 1886.9014 10439.2799 6808.7739 86.1495 -67615.9726 -700.4157 0.0000 0.0000 21965.4500 -27129.8336 310.4528 -49095.2835 -26957.2191 310.7793 -191.8427 -194.8569 312313.6763 -2.8918 -1.6577 LDB: ============= START OF LOAD BALANCING ============== 883.755 LDB: ============== END OF LOAD BALANCING =============== 883.755 LDB: =============== DONE WITH MIGRATION ================ 883.756 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 884.096 LDB: Largest compute 98 load 0.041775 is 14.0% of average load 0.298637 LDB: Average compute 0.010221 is 3.4% of average load 0.298637 LDB: TIME 884.1 LOAD: AVG 0.298637 MAX 0.327212 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3736.59 MB LDB: TIME 884.102 LOAD: AVG 0.298637 MAX 0.327212 PROXIES: TOTAL 1110 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3736.59 MB LDB: TIME 884.108 LOAD: AVG 0.298637 MAX 0.314991 PROXIES: TOTAL 1115 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3736.59 MB LDB: ============== END OF LOAD BALANCING =============== 884.111 LDB: =============== DONE WITH MIGRATION ================ 884.112 Info: useSync: 1 useProxySync: 0 PRESSURE: 42578000 -136.92 33.4122 101.959 33.4122 358.106 215.407 101.959 215.407 -419.163 GPRESSURE: 42578000 -79.1225 105.085 92.952 -103.682 207.27 126.075 -17.1822 96.191 -209.964 PRESSAVG: 42578000 -27.1518 33.2336 -41.3659 33.2336 77.201 9.98913 -41.3659 9.98913 -6.85325 GPRESSAVG: 42578000 -26.927 33.8045 -41.428 32.7174 75.5974 10.7621 -40.7669 10.4084 -8.16901 TIMING: 42578000 CPU: 886.078, 0.00858519/step Wall: 886.078, 0.00858519/step, 17.6998 hours remaining, 3736.585938 MB of memory in use. ENERGY: 42578000 1864.0252 10363.9819 6868.0535 83.0774 -67933.0214 -576.7404 0.0000 0.0000 22159.0065 -27171.6172 313.1885 -49330.6238 -26994.2823 311.1374 -65.9924 -27.2721 311626.1625 14.3986 13.5005 PRESSURE: 42578500 -723.987 -167.453 207.525 -167.453 -410.458 280.748 207.525 280.748 -610.021 GPRESSURE: 42578500 -638.217 -202.262 244.756 -127.608 -507.778 374.298 131.321 275.462 -546.114 PRESSAVG: 42578500 -69.3973 7.81242 -12.6761 7.81242 72.3871 31.2217 -12.6761 31.2217 -32.6731 GPRESSAVG: 42578500 -69.104 7.64132 -13.2018 7.87189 72.1364 32.9855 -12.4595 31.1785 -33.2191 TIMING: 42578500 CPU: 890.354, 0.00855207/step Wall: 890.354, 0.00855207/step, 17.6303 hours remaining, 3736.585938 MB of memory in use. ENERGY: 42578500 1920.7775 10554.7894 6889.3587 73.1478 -67499.3663 -698.8194 0.0000 0.0000 21797.8395 -26962.2729 308.0839 -48760.1124 -26795.0088 311.6694 -581.4887 -564.0363 312173.8573 -9.8945 -10.0622 PRESSURE: 42579000 -252.707 104.572 621.528 104.572 317.387 116.677 621.528 116.677 230.757 GPRESSURE: 42579000 -375.52 47.0087 538.548 307.323 314.817 110.559 548.369 64.4385 370.637 PRESSAVG: 42579000 -51.2884 4.82981 21.827 4.82981 29.7105 24.5943 21.827 24.5943 8.07758 GPRESSAVG: 42579000 -50.5796 4.83326 22.3223 4.43686 30.5337 25.6216 20.3247 21.9456 9.45615 TIMING: 42579000 CPU: 894.611, 0.00851376/step Wall: 894.611, 0.00851376/step, 17.5502 hours remaining, 3736.585938 MB of memory in use. ENERGY: 42579000 1871.7462 10433.1859 6842.3904 76.4178 -67707.2400 -563.8457 0.0000 0.0000 22019.0934 -27028.2520 311.2110 -49047.3454 -26849.4658 312.7181 98.4789 103.3116 311760.8834 -4.5001 -3.5299 LDB: ============= START OF LOAD BALANCING ============== 897.439 LDB: ============== END OF LOAD BALANCING =============== 897.44 LDB: =============== DONE WITH MIGRATION ================ 897.441 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 897.784 LDB: Largest compute 130 load 0.040021 is 13.4% of average load 0.299734 LDB: Average compute 0.010233 is 3.4% of average load 0.299734 LDB: TIME 897.788 LOAD: AVG 0.299734 MAX 0.332613 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3736.59 MB LDB: TIME 897.79 LOAD: AVG 0.299734 MAX 0.332613 PROXIES: TOTAL 1115 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3736.59 MB LDB: TIME 897.796 LOAD: AVG 0.299734 MAX 0.316156 PROXIES: TOTAL 1117 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3736.59 MB LDB: ============== END OF LOAD BALANCING =============== 897.799 LDB: =============== DONE WITH MIGRATION ================ 897.803 Info: useSync: 1 useProxySync: 0 PRESSURE: 42579500 -311.558 62.2686 -387.573 62.2686 -488.507 141.371 -387.573 141.371 88.117 GPRESSURE: 42579500 -234.843 120.132 -286.17 256.045 -351.303 89.1851 -290.922 47.8364 -44.4961 PRESSAVG: 42579500 -33.6173 -25.2702 59.6931 -25.2702 9.68744 3.64209 59.6931 3.64209 -11.7216 GPRESSAVG: 42579500 -33.0463 -28.7957 60.862 -26.3335 11.0709 2.47446 58.1794 5.20627 -10.6545 TIMING: 42579500 CPU: 898.921, 0.00862089/step Wall: 898.921, 0.00862089/step, 17.7698 hours remaining, 3736.585938 MB of memory in use. ENERGY: 42579500 1884.5951 10332.2169 6823.2170 81.4304 -67865.6671 -550.3311 0.0000 0.0000 22002.0886 -27292.4503 310.9707 -49294.5389 -27121.7526 309.7749 -237.3158 -210.2141 310534.0059 -11.8838 -10.8766 WRITING COORDINATES TO DCD FILE AT STEP 42580000 WRITING COORDINATES TO RESTART FILE AT STEP 42580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42580000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42580000 -234.633 0.055689 -371.012 0.0556891 -852.652 -217.095 -371.012 -217.095 -523.157 GPRESSURE: 42580000 -296.582 -125.439 -432.24 24.0345 -676.319 -176.523 -259.341 23.2105 -573.274 PRESSAVG: 42580000 -26.532 -32.4334 58.9359 -32.4334 10.6918 44.6861 58.9359 44.6861 13.3051 GPRESSAVG: 42580000 -28.1627 -29.9525 59.6655 -34.2674 12.3955 45.817 58.949 42.9765 13.838 TIMING: 42580000 CPU: 903.271, 0.00869923/step Wall: 903.271, 0.00869923/step, 17.9301 hours remaining, 3742.585938 MB of memory 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 1902.2313 10319.2845 6880.5628 80.1828 -67765.0128 -513.3599 0.0000 0.0000 21915.9030 -27180.2083 309.7525 -49096.1113 -27011.1083 310.8174 -536.8140 -515.3916 311159.7488 -0.8450 -0.6431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42580000 PRESSURE: 42580500 -573.194 184.277 -226.333 184.277 -173.118 -59.3546 -226.333 -59.3546 -52.4971 GPRESSURE: 42580500 -522.209 12.1287 -278.971 201.473 -5.07773 87.9485 -196.209 -124.333 -177.526 PRESSAVG: 42580500 -12.4359 -49.4392 -25.2701 -49.4392 30.3083 24.809 -25.2701 24.809 -29.0547 GPRESSAVG: 42580500 -12.1708 -49.9456 -24.5544 -48.5968 30.5147 25.4083 -23.3274 25.9138 -29.2893 TIMING: 42580500 CPU: 907.579, 0.00861666/step Wall: 907.579, 0.00861666/step, 17.7587 hours remaining, 3742.585938 MB of memory in use. ENERGY: 42580500 1862.6629 10216.0422 6876.6223 90.1385 -67627.1012 -593.8828 0.0000 0.0000 22008.9597 -27166.5584 311.0678 -49175.5181 -26988.3516 310.4526 -266.2699 -234.9375 313751.8519 -3.7275 -3.6484 LDB: ============= START OF LOAD BALANCING ============== 911.265 LDB: ============== END OF LOAD BALANCING =============== 911.265 LDB: =============== DONE WITH MIGRATION ================ 911.266 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 911.611 LDB: Largest compute 1114 load 0.039316 is 13.2% of average load 0.298619 LDB: Average compute 0.010183 is 3.4% of average load 0.298619 LDB: TIME 911.613 LOAD: AVG 0.298619 MAX 0.325603 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3742.59 MB LDB: TIME 911.616 LOAD: AVG 0.298619 MAX 0.325603 PROXIES: TOTAL 1117 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3742.59 MB LDB: TIME 911.62 LOAD: AVG 0.298619 MAX 0.31499 PROXIES: TOTAL 1118 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3742.59 MB LDB: ============== END OF LOAD BALANCING =============== 911.622 LDB: =============== DONE WITH MIGRATION ================ 911.624 Info: useSync: 1 useProxySync: 0 PRESSURE: 42581000 -411.263 226.333 -101.388 226.333 -69.5516 92.5393 -101.388 92.5393 -447.698 GPRESSURE: 42581000 -428.301 164.564 153.184 202.474 -54.1336 58.5878 -280.118 160.481 -413.641 PRESSAVG: 42581000 16.5312 -34.4097 -74.6451 -34.4097 36.814 54.7042 -74.6451 54.7042 14.3396 GPRESSAVG: 42581000 15.5877 -34.8374 -74.9444 -34.5683 37.3313 53.9324 -77.5046 54.1423 14.5706 TIMING: 42581000 CPU: 911.889, 0.00862034/step Wall: 911.889, 0.00862034/step, 17.7651 hours remaining, 3742.585938 MB of memory in use. ENERGY: 42581000 1856.5401 10415.4174 6892.1316 76.6921 -67392.5838 -810.5936 0.0000 0.0000 22081.3872 -26881.0089 312.0914 -48962.3961 -26702.8668 311.2687 -309.5042 -298.6918 313411.4087 22.5616 22.4966 PRESSURE: 42581500 79.6124 164.758 -301.857 164.758 52.7633 30.0326 -301.857 30.0326 692.411 GPRESSURE: 42581500 113.027 38.4202 -307.996 132.181 145.874 -9.43226 -143.826 212.644 668.633 PRESSAVG: 42581500 -78.3384 -17.0871 -21.8737 -17.0871 86.569 22.2624 -21.8737 22.2624 7.83668 GPRESSAVG: 42581500 -77.0395 -15.6602 -22.3977 -17.2104 85.2298 23.6479 -20.7245 21.6593 6.8434 TIMING: 42581500 CPU: 916.215, 0.00865085/step Wall: 916.215, 0.00865085/step, 17.8268 hours remaining, 3742.585938 MB of memory in use. ENERGY: 42581500 1874.3142 10428.8365 6814.6992 92.6320 -67806.2173 -482.6180 0.0000 0.0000 22073.6839 -27004.6696 311.9826 -49078.3534 -26829.5538 312.5839 274.9289 309.1781 311990.1480 5.3558 5.0112 PRESSURE: 42582000 -430.159 -57.9523 -82.8744 -57.9523 -503.856 286.582 -82.8744 286.582 -265.31 GPRESSURE: 42582000 -307.362 42.2164 -247.466 -291.106 -615.838 298.325 -94.9617 307.89 -131.628 PRESSAVG: 42582000 -6.27223 -5.12897 -82.6249 -5.12897 -0.494359 -24.6136 -82.6249 -24.6136 -17.6723 GPRESSAVG: 42582000 -6.56454 -3.85155 -82.8876 -4.79006 -2.42008 -25.8242 -85.5383 -23.2837 -16.0335 TIMING: 42582000 CPU: 920.561, 0.00869123/step Wall: 920.561, 0.00869123/step, 17.9088 hours remaining, 3742.585938 MB of memory in use. ENERGY: 42582000 1888.5923 10476.6717 6775.1483 81.0054 -67340.9119 -774.8612 0.0000 0.0000 22016.2736 -26878.0817 311.1711 -48894.3553 -26704.2106 311.6621 -399.7749 -351.6097 311761.2834 -8.1463 -8.3394 LDB: ============= START OF LOAD BALANCING ============== 925.1 LDB: ============== END OF LOAD BALANCING =============== 925.1 LDB: =============== DONE WITH MIGRATION ================ 925.101 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 925.443 LDB: Largest compute 1400 load 0.038766 is 12.9% of average load 0.299737 LDB: Average compute 0.010235 is 3.4% of average load 0.299737 LDB: TIME 925.446 LOAD: AVG 0.299737 MAX 0.328574 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3742.59 MB LDB: TIME 925.448 LOAD: AVG 0.299737 MAX 0.328574 PROXIES: TOTAL 1118 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3742.59 MB LDB: TIME 925.452 LOAD: AVG 0.299737 MAX 0.316205 PROXIES: TOTAL 1115 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3742.59 MB LDB: ============== END OF LOAD BALANCING =============== 925.454 LDB: =============== DONE WITH MIGRATION ================ 925.456 Info: useSync: 1 useProxySync: 0 PRESSURE: 42582500 -357.765 -383.394 -36.9619 -383.394 -419.387 462.156 -36.9619 462.156 275.976 GPRESSURE: 42582500 -392.62 -279.152 92.924 -464.341 -285.248 395.361 21.2592 385.227 183.942 PRESSAVG: 42582500 -67.0109 -112.75 9.80287 -112.75 30.4326 52.2235 9.80287 52.2235 7.90237 GPRESSAVG: 42582500 -68.0872 -114.13 10.408 -113.25 32.9243 53.0036 9.56461 52.2395 7.5738 TIMING: 42582500 CPU: 924.852, 0.00858376/step Wall: 924.852, 0.00858376/step, 17.6861 hours remaining, 3742.585938 MB of memory in use. ENERGY: 42582500 1877.9724 10486.5189 6850.3819 83.8822 -67689.8391 -776.1422 0.0000 0.0000 22073.0900 -27094.1360 311.9742 -49167.2259 -26926.1333 311.5049 -167.0585 -164.6423 311004.4138 -9.5586 -9.1964 PRESSURE: 42583000 -328.394 264.594 224.445 264.594 104.545 219.16 224.445 219.16 631.448 GPRESSURE: 42583000 -202.281 220.608 146.482 324.697 9.62586 273.969 184.732 241.095 633.565 PRESSAVG: 42583000 15.3002 -72.1544 -1.75712 -72.1544 40.7072 44.6289 -1.75712 44.6289 3.16435 GPRESSAVG: 42583000 15.9928 -71.5931 -2.81878 -71.5913 40.2963 46.7729 -1.58957 44.6596 3.19353 TIMING: 42583000 CPU: 929.183, 0.00866035/step Wall: 929.183, 0.00866035/step, 17.8427 hours remaining, 3742.585938 MB of memory in use. ENERGY: 42583000 1906.3449 10520.6830 6861.5398 76.9466 -67819.2864 -513.6618 0.0000 0.0000 22056.9538 -26910.4800 311.7461 -48967.4338 -26740.7135 312.3787 135.8665 146.9697 311463.9427 19.7239 19.8275 PRESSURE: 42583500 346.677 -224.82 -478.977 -224.82 30.6426 270.269 -478.977 270.269 736.587 GPRESSURE: 42583500 401.192 -94.7257 -254.903 -84.6842 277.234 185.979 -442.74 107.879 528.085 PRESSAVG: 42583500 -77.3693 -81.0198 6.33158 -81.0198 38.3378 -30.59 6.33158 -30.59 -19.0056 GPRESSAVG: 42583500 -76.3692 -79.1951 6.22049 -81.6879 39.5102 -29.803 7.4597 -30.2338 -19.3148 TIMING: 42583500 CPU: 933.51, 0.00865436/step Wall: 933.51, 0.00865435/step, 17.8292 hours remaining, 3742.585938 MB of memory in use. ENERGY: 42583500 1854.2745 10397.9048 6806.9584 77.3513 -67592.5482 -431.6662 0.0000 0.0000 22021.3408 -26866.3847 311.2428 -48887.7254 -26696.5477 312.9072 371.3023 402.1704 311069.8827 -19.3457 -18.7246 LDB: ============= START OF LOAD BALANCING ============== 938.92 LDB: ============== END OF LOAD BALANCING =============== 938.92 LDB: =============== DONE WITH MIGRATION ================ 938.921 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 939.266 LDB: Largest compute 167 load 0.039479 is 13.2% of average load 0.299191 LDB: Average compute 0.010217 is 3.4% of average load 0.299191 LDB: TIME 939.269 LOAD: AVG 0.299191 MAX 0.331624 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3742.59 MB LDB: TIME 939.271 LOAD: AVG 0.299191 MAX 0.331624 PROXIES: TOTAL 1115 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3742.59 MB LDB: TIME 939.276 LOAD: AVG 0.299191 MAX 0.315406 PROXIES: TOTAL 1113 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3742.59 MB LDB: ============== END OF LOAD BALANCING =============== 939.279 LDB: =============== DONE WITH MIGRATION ================ 939.282 Info: useSync: 1 useProxySync: 0 PRESSURE: 42584000 -295.854 -103.498 -264.096 -103.498 24.462 166.01 -264.096 166.01 -189.942 GPRESSURE: 42584000 -344.188 124.297 -284.398 -65.6851 72.1386 43.9859 -173.796 -47.1084 -157.859 PRESSAVG: 42584000 -29.6898 -30.9778 -45.4279 -30.9778 20.8945 -57.5729 -45.4279 -57.5729 32.5518 GPRESSAVG: 42584000 -29.7834 -32.4683 -44.6458 -30.3424 23.2596 -59.3269 -46.1994 -57.3278 33.9143 TIMING: 42584000 CPU: 937.823, 0.00862692/step Wall: 937.823, 0.00862692/step, 17.7715 hours remaining, 3742.585938 MB of memory in use. ENERGY: 42584000 1886.4114 10419.4157 6836.7315 83.0456 -67885.0428 -484.3450 0.0000 0.0000 22116.1798 -27027.6037 312.5832 -49143.7836 -26853.7347 312.1687 -153.7780 -143.3028 311452.3597 7.9188 9.1302 PRESSURE: 42584500 227.9 -74.3564 -410.509 -74.3564 -345.879 138.676 -410.509 138.676 -473.001 GPRESSURE: 42584500 -45.6557 17.6942 -362.97 -11.5948 -169.168 180.666 -478.66 127.799 -374.541 PRESSAVG: 42584500 52.5415 -58.0746 -34.2608 -58.0746 -50.6277 -58.9375 -34.2608 -58.9375 46.0069 GPRESSAVG: 42584500 52.5269 -58.5116 -34.7479 -58.611 -51.8509 -59.1706 -32.516 -59.8599 44.9776 TIMING: 42584500 CPU: 942.115, 0.00858357/step Wall: 942.115, 0.00858357/step, 17.681 hours remaining, 3742.585938 MB of memory in use. ENERGY: 42584500 1847.3653 10381.7815 6788.1723 85.7629 -67747.1765 -730.9944 0.0000 0.0000 21910.8399 -27464.2490 309.6810 -49375.0890 -27297.1555 310.0965 -196.9937 -196.4552 310990.0043 15.9736 15.2179 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 -359.36 -43.0087 287.886 -43.0087 -346.172 113.528 287.886 113.528 -412.951 GPRESSURE: 42585000 -381.466 -35.6345 91.0659 64.8887 -312.243 213.62 105.906 148.251 -443.67 PRESSAVG: 42585000 57.9968 9.85879 80.7429 9.85879 -16.9029 -5.45935 80.7429 -5.45935 -11.4086 GPRESSAVG: 42585000 57.3726 7.77672 80.7641 9.61754 -15.6469 -7.76929 79.1881 -4.24944 -12.4473 TIMING: 42585000 CPU: 946.402, 0.00857393/step Wall: 946.402, 0.00857393/step, 17.6599 hours remaining, 3748.585938 MB of memory 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 1883.3110 10225.4696 6926.1656 81.6150 -67882.2537 -554.6085 0.0000 0.0000 21964.1408 -27356.1603 310.4343 -49320.3011 -27186.7638 309.9763 -372.8280 -379.1263 310719.2142 9.8951 9.7594 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42585000 PRESSURE: 42585500 52.1505 -38.2511 -78.5419 -38.2511 395.634 233.495 -78.5419 233.495 -155.718 GPRESSURE: 42585500 47.5874 -188.441 20.525 71.9838 419.445 192.939 -79.0534 57.8394 -144.513 PRESSAVG: 42585500 3.2451 34.8113 25.526 34.8113 2.67992 44.9079 25.526 44.9079 -7.40825 GPRESSAVG: 42585500 4.59241 38.4391 27.2519 35.1405 1.65974 44.1299 26.8437 44.4155 -7.04793 TIMING: 42585500 CPU: 950.689, 0.00857391/step Wall: 950.689, 0.00857391/step, 17.6587 hours remaining, 3748.585938 MB of memory in use. ENERGY: 42585500 1882.5134 10314.2255 6861.6484 86.9149 -67911.1853 -540.2499 0.0000 0.0000 21699.5278 -27606.6052 306.6944 -49306.1330 -27441.4606 308.5643 97.3554 107.5066 311036.8912 -0.4944 -0.2653 LDB: ============= START OF LOAD BALANCING ============== 952.663 LDB: ============== END OF LOAD BALANCING =============== 952.663 LDB: =============== DONE WITH MIGRATION ================ 952.664 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 953.008 LDB: Largest compute 278 load 0.039544 is 13.2% of average load 0.299613 LDB: Average compute 0.010247 is 3.4% of average load 0.299613 LDB: TIME 953.011 LOAD: AVG 0.299613 MAX 0.333244 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.59 MB LDB: TIME 953.013 LOAD: AVG 0.299613 MAX 0.333244 PROXIES: TOTAL 1113 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3748.59 MB LDB: TIME 953.017 LOAD: AVG 0.299613 MAX 0.31601 PROXIES: TOTAL 1115 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3748.59 MB LDB: ============== END OF LOAD BALANCING =============== 953.019 LDB: =============== DONE WITH MIGRATION ================ 953.022 Info: useSync: 1 useProxySync: 0 PRESSURE: 42586000 -708.978 -272.028 368.784 -272.028 -629.77 -242.582 368.784 -242.582 427.824 GPRESSURE: 42586000 -726.656 -163.759 335.527 -408.128 -378.21 -385.57 378.936 12.0081 280.007 PRESSAVG: 42586000 9.42484 7.77002 17.358 7.77002 -23.2783 -33.7793 17.358 -33.7793 19.8937 GPRESSAVG: 42586000 10.6998 5.06885 15.7172 9.09646 -22.4635 -33.7389 15.3044 -31.8837 19.2173 TIMING: 42586000 CPU: 954.99, 0.00860245/step Wall: 954.99, 0.00860245/step, 17.7163 hours remaining, 3748.585938 MB of memory in use. ENERGY: 42586000 1902.6426 10303.4810 6834.8204 79.7950 -67828.1906 -659.5883 0.0000 0.0000 21794.5710 -27572.4689 308.0377 -49367.0399 -27408.3404 309.0576 -303.6414 -274.9529 311058.2425 2.0134 2.4845 PRESSURE: 42586500 -264.81 -57.7177 -239.158 -57.7177 -393.331 -182.425 -239.158 -182.425 -532.241 GPRESSURE: 42586500 -196.407 40.1859 -249.512 -119.3 -426.564 -130.171 -207.691 43.2368 -544.474 PRESSAVG: 42586500 20.3998 -58.9788 57.8157 -58.9788 -50.9076 -34.1267 57.8157 -34.1267 -1.69168 GPRESSAVG: 42586500 20.8432 -58.8491 56.4396 -60.093 -50.5783 -34.8401 58.0266 -33.8783 -2.645 TIMING: 42586500 CPU: 959.267, 0.00855291/step Wall: 959.267, 0.00855291/step, 17.613 hours remaining, 3748.585938 MB of memory in use. ENERGY: 42586500 1899.8639 10257.6039 6834.3333 72.7185 -67742.3519 -745.9855 0.0000 0.0000 21959.6621 -27464.1558 310.3710 -49423.8178 -27300.2175 310.1063 -396.7940 -389.1483 310153.7868 -10.7331 -10.7934 PRESSURE: 42587000 139.769 -52.208 156.541 -52.208 -484.852 84.0732 156.541 84.0732 -644.298 GPRESSURE: 42587000 142.008 42.3928 130.383 11.2405 -463.291 10.6439 223.878 37.2678 -631.74 PRESSAVG: 42587000 23.6861 -50.2982 -26.7869 -50.2982 39.203 33.9133 -26.7869 33.9133 2.66152 GPRESSAVG: 42587000 23.6678 -48.7796 -26.0324 -51.4979 40.1871 33.965 -26.6846 32.2121 2.92511 TIMING: 42587000 CPU: 963.555, 0.00857585/step Wall: 963.555, 0.00857585/step, 17.6591 hours remaining, 3748.585938 MB of memory in use. ENERGY: 42587000 1921.0250 10325.0272 6833.6633 79.7047 -67539.9509 -768.6821 0.0000 0.0000 21927.4132 -27221.7998 309.9152 -49149.2129 -27054.9350 310.4622 -329.7938 -317.6743 311323.0806 21.8502 22.2600 LDB: ============= START OF LOAD BALANCING ============== 966.377 LDB: ============== END OF LOAD BALANCING =============== 966.377 LDB: =============== DONE WITH MIGRATION ================ 966.378 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 966.722 LDB: Largest compute 98 load 0.039022 is 13.1% of average load 0.298963 LDB: Average compute 0.010245 is 3.4% of average load 0.298963 LDB: TIME 966.725 LOAD: AVG 0.298963 MAX 0.327146 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.59 MB LDB: TIME 966.727 LOAD: AVG 0.298963 MAX 0.327146 PROXIES: TOTAL 1115 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3748.59 MB LDB: TIME 966.731 LOAD: AVG 0.298963 MAX 0.315305 PROXIES: TOTAL 1112 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3748.59 MB LDB: ============== END OF LOAD BALANCING =============== 966.734 LDB: =============== DONE WITH MIGRATION ================ 966.736 Info: useSync: 1 useProxySync: 0 PRESSURE: 42587500 -285.284 -164.042 14.4867 -164.042 -220.834 163.528 14.4867 163.528 -294.598 GPRESSURE: 42587500 -282.33 -78.4279 -103.977 -142.033 -216.053 320.859 -3.47964 72.7436 -265.722 PRESSAVG: 42587500 3.8791 -23.1084 54.7671 -23.1084 65.5587 15.5314 54.7671 15.5314 6.07721 GPRESSAVG: 42587500 4.06196 -22.5803 55.9556 -23.1419 65.8663 15.9822 57.9205 14.7718 6.01025 TIMING: 42587500 CPU: 967.846, 0.00858293/step Wall: 967.846, 0.00858293/step, 17.6725 hours remaining, 3748.585938 MB of memory in use. ENERGY: 42587500 1902.0283 10307.4492 6815.4712 81.3802 -67663.3094 -562.7168 0.0000 0.0000 22045.6212 -27074.0763 311.5859 -49119.6974 -26894.5470 310.9288 -266.9055 -254.7018 311432.0607 25.1717 25.3128 PRESSURE: 42588000 -297.034 -432.01 247.975 -432.01 208.1 109.78 247.975 109.78 -400.562 GPRESSURE: 42588000 -278.26 -403.104 265.041 -438.232 172.133 114.904 121.376 -11.3268 -387.723 PRESSAVG: 42588000 27.4847 -68.8978 2.04279 -68.8978 -19.4681 31.2038 2.04279 31.2038 12.6602 GPRESSAVG: 42588000 28.5116 -68.6942 2.25698 -66.1957 -21.358 31.8886 0.204985 29.5351 10.2099 TIMING: 42588000 CPU: 972.093, 0.00849486/step Wall: 972.093, 0.00849486/step, 17.49 hours remaining, 3748.585938 MB of memory in use. ENERGY: 42588000 1861.1952 10316.2145 6868.3559 82.5514 -67738.7200 -528.2346 0.0000 0.0000 21963.6250 -27175.0126 310.4270 -49138.6376 -26992.0299 310.7774 -163.1653 -164.6166 312207.1044 6.8923 5.7878 PRESSURE: 42588500 172.106 -268.442 -271.908 -268.442 515.5 -308.69 -271.908 -308.69 71.3007 GPRESSURE: 42588500 184.081 -205.548 -344.392 -295.272 531.681 -392.133 -320.838 -207.865 85.8409 PRESSAVG: 42588500 -36.4858 -103.49 -55.7356 -103.49 19.021 20.9381 -55.7356 20.9381 18.1651 GPRESSAVG: 42588500 -37.8785 -102.204 -53.6706 -103.015 19.6776 20.3779 -54.5725 24.2248 17.2185 TIMING: 42588500 CPU: 976.369, 0.00855086/step Wall: 976.369, 0.00855086/step, 17.6041 hours remaining, 3748.585938 MB of memory in use. ENERGY: 42588500 1878.1247 10305.2403 6838.3142 75.6656 -67807.9678 -438.4847 0.0000 0.0000 21860.8693 -27288.2384 308.9747 -49149.1076 -27118.9919 310.4439 252.9690 267.2011 311488.1863 0.2335 -0.3275 LDB: ============= START OF LOAD BALANCING ============== 980.052 LDB: ============== END OF LOAD BALANCING =============== 980.052 LDB: =============== DONE WITH MIGRATION ================ 980.054 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 980.396 LDB: Largest compute 3192 load 0.038979 is 13.0% of average load 0.299121 LDB: Average compute 0.010245 is 3.4% of average load 0.299121 LDB: TIME 980.399 LOAD: AVG 0.299121 MAX 0.322557 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.59 MB LDB: TIME 980.401 LOAD: AVG 0.299121 MAX 0.322557 PROXIES: TOTAL 1112 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3748.59 MB LDB: TIME 980.405 LOAD: AVG 0.299121 MAX 0.315528 PROXIES: TOTAL 1112 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3748.59 MB LDB: ============== END OF LOAD BALANCING =============== 980.408 LDB: =============== DONE WITH MIGRATION ================ 980.41 Info: useSync: 1 useProxySync: 0 PRESSURE: 42589000 9.63634 -117.839 -307.916 -117.839 320.486 -28.0663 -307.916 -28.0663 -50.8197 GPRESSURE: 42589000 102.81 -245.237 -253.041 -50.9371 360.885 -81.0526 -511.598 -128.751 -53.6023 PRESSAVG: 42589000 15.2965 -68.0355 -11.569 -68.0355 30.5058 -38.6407 -11.569 -38.6407 -30.6284 GPRESSAVG: 42589000 14.5886 -68.4255 -11.4871 -68.1024 30.3503 -38.4093 -11.3036 -40.7827 -30.2127 TIMING: 42589000 CPU: 980.657, 0.00857718/step Wall: 980.657, 0.00857718/step, 17.6571 hours remaining, 3748.585938 MB of memory in use. ENERGY: 42589000 1855.2389 10265.3261 6755.9316 73.4046 -67649.3622 -480.1216 0.0000 0.0000 21781.6565 -27397.9261 307.8551 -49179.5826 -27229.6644 309.3142 93.1008 136.6977 312076.0412 5.0580 4.9088 PRESSURE: 42589500 -40.4137 -264.467 180.878 -264.467 201.133 -47.375 180.878 -47.375 16.1351 GPRESSURE: 42589500 37.3892 -207.337 69.7756 -268.469 207.429 -138.826 158.677 -105.76 40.7858 PRESSAVG: 42589500 4.02246 -19.8926 -2.95089 -19.8926 -46.6443 -45.1268 -2.95089 -45.1268 -1.83586 GPRESSAVG: 42589500 1.95143 -20.5553 -2.20842 -19.6399 -45.4596 -44.787 -1.09829 -48.6883 -1.31372 TIMING: 42589500 CPU: 984.945, 0.00857555/step Wall: 984.945, 0.00857555/step, 17.6525 hours remaining, 3748.585938 MB of memory in use. ENERGY: 42589500 1854.0376 10298.6377 6864.2560 78.0196 -67657.0847 -586.5319 0.0000 0.0000 21876.0186 -27272.6471 309.1888 -49148.6657 -27099.3056 308.4185 58.9514 95.2013 312667.9759 -14.8192 -14.9406 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: 42590000 306.439 -266.616 -29.1833 -266.616 -191.158 -205.862 -29.1833 -205.862 551.461 GPRESSURE: 42590000 308.149 -302.759 -1.09812 -161.38 -257.951 -266.181 -246.703 -108.817 682.425 PRESSAVG: 42590000 -40.5213 -35.4547 39.33 -35.4547 17.7773 -34.8817 39.33 -34.8817 -21.4854 GPRESSAVG: 42590000 -40.9143 -34.7444 40.1754 -34.1203 17.43 -34.1584 37.1643 -34.2849 -21.0263 TIMING: 42590000 CPU: 989.276, 0.00866165/step Wall: 989.276, 0.00866165/step, 17.8286 hours remaining, 3748.585938 MB of memory 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 1862.1388 10372.9048 6823.1554 81.7248 -67524.2971 -568.6222 0.0000 0.0000 22068.8107 -26884.1848 311.9137 -48952.9955 -26717.7811 310.2654 222.2476 244.2077 311944.6016 -14.7431 -14.8368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42590000 LDB: ============= START OF LOAD BALANCING ============== 993.828 LDB: ============== END OF LOAD BALANCING =============== 993.829 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 993.831 LDB: ============= START OF LOAD BALANCING ============== 994.171 LDB: Largest compute 155 load 0.039165 is 13.1% of average load 0.298677 LDB: Average compute 0.010205 is 3.4% of average load 0.298677 LDB: TIME 994.175 LOAD: AVG 0.298677 MAX 0.324093 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.59 MB LDB: TIME 994.177 LOAD: AVG 0.298677 MAX 0.324093 PROXIES: TOTAL 1112 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3748.59 MB LDB: TIME 994.18 LOAD: AVG 0.298677 MAX 0.314903 PROXIES: TOTAL 1112 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3748.59 MB LDB: ============== END OF LOAD BALANCING =============== 994.183 LDB: =============== DONE WITH MIGRATION ================ 994.186 Info: useSync: 1 useProxySync: 0 PRESSURE: 42590500 377.863 451.676 132.783 451.676 311.827 -258.656 132.783 -258.656 632.021 GPRESSURE: 42590500 438.115 371.959 159.13 356.927 264.365 -307.357 -166.252 -63.2188 617.184 PRESSAVG: 42590500 49.7106 -23.3577 -18.0363 -23.3577 3.63628 -43.6299 -18.0363 -43.6299 15.9379 GPRESSAVG: 42590500 50.188 -24.6676 -18.0184 -24.6725 2.93199 -42.5135 -14.7792 -41.7932 15.8529 TIMING: 42590500 CPU: 993.572, 0.00859117/step Wall: 993.572, 0.00859117/step, 17.6823 hours remaining, 3748.585938 MB of memory in use. ENERGY: 42590500 1846.2022 10110.5835 6836.0668 86.4962 -67873.1750 -411.8769 0.0000 0.0000 22078.2872 -27327.4160 312.0476 -49405.7032 -27150.9742 311.3111 440.5700 439.8878 311090.0757 23.0949 22.9910 PRESSURE: 42591000 -298.381 273.563 46.4232 273.563 383.162 -152.075 46.4232 -152.075 503.664 GPRESSURE: 42591000 -197.492 280.787 72.9778 148.231 423.367 -157.904 18.9563 -126.823 381.58 PRESSAVG: 42591000 15.3193 1.13636 -18.5856 1.13636 -14.5788 -45.6217 -18.5856 -45.6217 -4.67948 GPRESSAVG: 42591000 16.7082 1.71872 -16.524 -0.44796 -15.2708 -45.2303 -19.8845 -47.5589 -6.36414 TIMING: 42591000 CPU: 997.862, 0.00858058/step Wall: 997.862, 0.00858058/step, 17.6593 hours remaining, 3748.585938 MB of memory in use. ENERGY: 42591000 1886.9412 10286.2586 6839.8334 78.5807 -67681.2343 -604.1468 0.0000 0.0000 21859.4939 -27334.2732 308.9553 -49193.7672 -27154.3199 309.4930 196.1484 202.4850 310911.1654 -1.3130 -1.6423 PRESSURE: 42591500 158.956 200.929 37.1296 200.929 411.318 422.947 37.1296 422.947 132.252 GPRESSURE: 42591500 232.678 -34.3489 50.3558 152.529 371.418 262.524 -62.533 579.457 78.6908 PRESSAVG: 42591500 -11.3857 -43.374 4.75668 -43.374 21.815 1.48542 4.75668 1.48542 -9.73277 GPRESSAVG: 42591500 -10.488 -46.3961 3.91115 -40.5995 21.8979 0.207748 6.06081 -0.00965341 -9.59911 TIMING: 42591500 CPU: 1002.22, 0.0087095/step Wall: 1002.22, 0.0087095/step, 17.9234 hours remaining, 3748.585938 MB of memory in use. ENERGY: 42591500 1816.5955 10366.2044 6867.4948 75.0265 -67863.8345 -617.7408 0.0000 0.0000 21967.1162 -27389.1379 310.4764 -49356.2541 -27211.5342 308.7491 234.1755 227.5959 310309.3992 0.2322 0.6036 LDB: ============= START OF LOAD BALANCING ============== 1007.6 LDB: ============== END OF LOAD BALANCING =============== 1007.6 LDB: =============== DONE WITH MIGRATION ================ 1007.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1007.94 LDB: Largest compute 3191 load 0.040056 is 13.5% of average load 0.297751 LDB: Average compute 0.010217 is 3.4% of average load 0.297751 LDB: TIME 1007.94 LOAD: AVG 0.297751 MAX 0.323654 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.59 MB LDB: TIME 1007.95 LOAD: AVG 0.297751 MAX 0.323654 PROXIES: TOTAL 1112 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3748.59 MB LDB: TIME 1007.95 LOAD: AVG 0.297751 MAX 0.314077 PROXIES: TOTAL 1112 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3748.59 MB LDB: ============== END OF LOAD BALANCING =============== 1007.95 LDB: =============== DONE WITH MIGRATION ================ 1007.96 Info: useSync: 1 useProxySync: 0 PRESSURE: 42592000 -430.621 -62.4253 -103.766 -62.4253 -1072.46 -395.619 -103.766 -395.619 -154.633 GPRESSURE: 42592000 -415.868 -5.93826 -52.0143 7.81126 -983.13 -241.565 -217.857 -332.407 -204.032 PRESSAVG: 42592000 -8.66172 -63.4094 37.4392 -63.4094 -45.8245 -7.08054 37.4392 -7.08054 -27.7998 GPRESSAVG: 42592000 -7.69968 -59.6538 34.958 -65.7013 -45.2709 -8.89991 36.5088 -5.13324 -27.5384 TIMING: 42592000 CPU: 1006.5, 0.00856274/step Wall: 1006.5, 0.00856275/step, 17.6202 hours remaining, 3748.585938 MB of memory in use. ENERGY: 42592000 1828.3195 10257.4854 6826.7649 87.2423 -67576.7967 -645.7835 0.0000 0.0000 21877.7045 -27345.0637 309.2126 -49222.7682 -27165.4418 309.4214 -552.5726 -534.3436 312275.4429 -27.4287 -26.8364 PRESSURE: 42592500 40.5581 -45.7327 -197.59 -45.7327 -251.105 137.389 -197.59 137.389 124.069 GPRESSURE: 42592500 30.3754 -68.7589 -228.127 -101.126 -164.008 105.003 -29.0545 54.6925 99.9869 PRESSAVG: 42592500 33.7888 -76.9979 -14.2299 -76.9979 16.5194 -57.3863 -14.2299 -57.3863 28.7182 GPRESSAVG: 42592500 33.876 -77.675 -11.7737 -77.3178 16.9764 -57.5828 -16.0262 -58.5238 29.2715 TIMING: 42592500 CPU: 1010.77, 0.00853681/step Wall: 1010.77, 0.0085368/step, 17.5657 hours remaining, 3748.585938 MB of memory in use. ENERGY: 42592500 1903.0731 10279.5968 6815.7608 89.4017 -67893.7534 -597.8895 0.0000 0.0000 22100.3573 -27303.4532 312.3596 -49403.8105 -27133.7662 309.7716 -28.8258 -11.2152 311035.0290 26.3421 26.7080 PRESSURE: 42593000 -269.224 10.4614 -323.122 10.4614 -380.911 196.797 -323.122 196.797 -150.354 GPRESSURE: 42593000 -183.085 42.0828 -271.448 -18.025 -286.911 111.357 -306.105 128.285 -247.409 PRESSAVG: 42593000 3.51328 -62.704 -15.5368 -62.704 -1.71545 -10.088 -15.5368 -10.088 -17.3021 GPRESSAVG: 42593000 4.76004 -62.4489 -16.211 -63.0629 -2.79717 -10.3937 -15.2089 -11.009 -17.689 TIMING: 42593000 CPU: 1015.07, 0.00860978/step Wall: 1015.07, 0.00860978/step, 17.7146 hours remaining, 3748.585938 MB of memory in use. ENERGY: 42593000 1910.6582 10312.4245 6833.5221 89.1373 -67894.1670 -651.1663 0.0000 0.0000 21891.7105 -27507.8808 309.4106 -49399.5912 -27341.4148 309.1760 -266.8296 -239.1352 311237.6476 -5.1681 -5.2420 PRESSURE: 42593500 117.368 -163.016 -320.614 -163.016 -3.72232 -240.758 -320.614 -240.758 -330.344 GPRESSURE: 42593500 62.9092 -256.009 -275.784 -349.016 1.78972 -168.049 -223.922 -553.844 -153.611 PRESSAVG: 42593500 1.6793 -16.7358 -10.6643 -16.7358 -24.2245 20.9687 -10.6643 20.9687 15.1317 GPRESSAVG: 42593500 0.766282 -17.2894 -10.0359 -13.0959 -23.476 18.7297 -12.4909 20.2168 14.6434 TIMING: 42593500 CPU: 1019.33, 0.00852639/step Wall: 1019.33, 0.00852639/step, 17.5419 hours remaining, 3748.585938 MB of memory in use. ENERGY: 42593500 1911.7241 10319.5871 6816.3684 76.8769 -67692.3216 -636.9787 0.0000 0.0000 21952.5778 -27252.1661 310.2709 -49204.7438 -27074.5282 309.7243 -72.2329 -29.6374 311506.7758 -2.4712 -2.6888 LDB: ============= START OF LOAD BALANCING ============== 1021.31 LDB: ============== END OF LOAD BALANCING =============== 1021.31 LDB: =============== DONE WITH MIGRATION ================ 1021.31 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1021.65 LDB: Largest compute 3054 load 0.040094 is 13.4% of average load 0.298314 LDB: Average compute 0.010251 is 3.4% of average load 0.298314 LDB: TIME 1021.65 LOAD: AVG 0.298314 MAX 0.32303 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.59 MB LDB: TIME 1021.65 LOAD: AVG 0.298314 MAX 0.32303 PROXIES: TOTAL 1112 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3748.59 MB LDB: TIME 1021.65 LOAD: AVG 0.298314 MAX 0.31463 PROXIES: TOTAL 1112 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3748.59 MB LDB: ============== END OF LOAD BALANCING =============== 1021.66 LDB: =============== DONE WITH MIGRATION ================ 1021.66 Info: useSync: 1 useProxySync: 0 PRESSURE: 42594000 70.56 -103.758 398.475 -103.758 204.674 88.1566 398.475 88.1566 218.899 GPRESSURE: 42594000 62.1641 -222.259 440.861 -15.3855 354.322 146.271 432.387 81.1041 179.644 PRESSAVG: 42594000 -66.3471 -100.797 28.7842 -100.797 30.1144 37.4136 28.7842 37.4136 31.4629 GPRESSAVG: 42594000 -65.2082 -101.994 29.2162 -101.98 30.2816 37.1706 30.2376 38.1872 30.6746 TIMING: 42594000 CPU: 1023.62, 0.00857512/step Wall: 1023.62, 0.00857512/step, 17.6409 hours remaining, 3748.585938 MB of memory in use. ENERGY: 42594000 1871.9335 10381.3514 6810.9266 83.9740 -67902.2256 -439.9027 0.0000 0.0000 22119.3476 -27074.5952 312.6280 -49193.9427 -26904.3288 311.3126 164.7109 198.7100 310556.3630 -1.5899 -1.4173 PRESSURE: 42594500 434.361 -58.9559 193.709 -58.9559 270.905 293.103 193.709 293.103 -58.7018 GPRESSURE: 42594500 455.013 -132.546 227.738 -4.52857 275.677 221.293 160.975 80.8747 -34.932 PRESSAVG: 42594500 -8.44265 -35.006 38.1515 -35.006 45.661 50.8034 38.1515 50.8034 -11.8092 GPRESSAVG: 42594500 -8.16922 -32.8009 37.3965 -35.5866 45.3454 50.5197 38.245 52.4205 -11.2768 TIMING: 42594500 CPU: 1027.9, 0.00855127/step Wall: 1027.9, 0.00855127/step, 17.5907 hours remaining, 3748.585938 MB of memory in use. ENERGY: 42594500 1866.1671 10393.5699 6805.3812 85.2520 -67761.6862 -571.3028 0.0000 0.0000 21838.7803 -27343.8386 308.6625 -49182.6188 -27181.2705 310.1239 215.5213 231.9193 311625.8511 8.4697 8.6331 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 -114.246 141.022 108.767 141.022 -53.4272 355.91 108.767 355.91 -136.194 GPRESSURE: 42595000 -23.0147 -5.20545 -6.52704 153.544 39.1048 273.138 182.462 330.619 -259.064 PRESSAVG: 42595000 -47.3206 -28.5516 55.8973 -28.5516 9.33867 21.1634 55.8973 21.1634 4.01171 GPRESSAVG: 42595000 -47.3657 -28.6649 56.364 -27.0172 9.34982 21.6601 53.8429 17.6703 6.27092 TIMING: 42595000 CPU: 1032.21, 0.0086328/step Wall: 1032.21, 0.0086328/step, 17.7572 hours remaining, 3748.585938 MB of memory 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 1874.8100 10409.5685 6802.8978 85.2422 -67932.5483 -541.1565 0.0000 0.0000 22001.0263 -27300.1601 310.9556 -49301.1863 -27122.3841 310.4248 -101.2891 -80.9912 312470.9985 -11.3234 -10.5816 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42595000 LDB: ============= START OF LOAD BALANCING ============== 1035.05 LDB: ============== END OF LOAD BALANCING =============== 1035.05 LDB: =============== DONE WITH MIGRATION ================ 1035.06 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1035.4 LDB: Largest compute 2882 load 0.037694 is 12.7% of average load 0.297878 LDB: Average compute 0.010199 is 3.4% of average load 0.297878 LDB: TIME 1035.4 LOAD: AVG 0.297878 MAX 0.332583 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.59 MB LDB: TIME 1035.4 LOAD: AVG 0.297878 MAX 0.332583 PROXIES: TOTAL 1112 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3748.59 MB LDB: TIME 1035.4 LOAD: AVG 0.297878 MAX 0.314145 PROXIES: TOTAL 1112 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3748.59 MB LDB: ============== END OF LOAD BALANCING =============== 1035.41 LDB: =============== DONE WITH MIGRATION ================ 1035.41 Info: useSync: 1 useProxySync: 0 PRESSURE: 42595500 243.855 -9.51453 -314.2 -9.51453 481.761 27.3932 -314.2 27.3932 -210.283 GPRESSURE: 42595500 340.883 -15.2094 -434.825 16.7462 413.294 27.8097 -30.7315 140.831 -158.837 PRESSAVG: 42595500 -0.43119 -68.2361 59.7455 -68.2361 27.2358 -12.9408 59.7455 -12.9408 13.5463 GPRESSAVG: 42595500 -0.418056 -66.7924 59.2546 -68.7058 27.7807 -12.4206 61.2363 -13.2874 12.4048 TIMING: 42595500 CPU: 1036.51, 0.00858569/step Wall: 1036.51, 0.0085857/step, 17.6591 hours remaining, 3748.585938 MB of memory in use. ENERGY: 42595500 1861.9895 10378.2994 6851.4002 76.8805 -67897.7406 -581.6228 0.0000 0.0000 22008.4055 -27302.3882 311.0599 -49310.7937 -27133.8921 310.8780 171.7776 198.4464 312882.6765 13.4503 13.2558 PRESSURE: 42596000 250.33 36.9299 361.68 36.9299 22.2533 60.9972 361.68 60.9972 120.058 GPRESSURE: 42596000 278.142 165.667 341.97 21.761 65.3882 -3.83251 194.674 61.4724 56.985 PRESSAVG: 42596000 -16.7745 -25.9023 86.8283 -25.9023 1.57546 20.2662 86.8283 20.2662 25.2752 GPRESSAVG: 42596000 -16.5564 -24.6917 86.5416 -25.8208 1.4156 18.2494 84.9237 21.9341 25.6163 TIMING: 42596000 CPU: 1040.79, 0.00855844/step Wall: 1040.79, 0.00855844/step, 17.6019 hours remaining, 3748.585938 MB of memory in use. ENERGY: 42596000 1868.1046 10416.6570 6847.0329 74.4445 -68017.7825 -438.1204 0.0000 0.0000 21776.5002 -27473.1637 307.7823 -49249.6639 -27301.8867 310.0817 130.8802 133.5050 312486.8322 3.3587 3.4918 PRESSURE: 42596500 -272.498 -216.506 307.475 -216.506 -537.402 -405.622 307.475 -405.622 63.9538 GPRESSURE: 42596500 -328.993 -33.0018 207.427 -85.5376 -278.274 -308.25 401.094 -580.346 -115.751 PRESSAVG: 42596500 -36.0397 -28.2927 35.4446 -28.2927 -15.1465 -50.1782 35.4446 -50.1782 9.17178 GPRESSAVG: 42596500 -36.0515 -25.8559 35.633 -27.8008 -14.165 -50.7148 37.268 -51.5288 7.96561 TIMING: 42596500 CPU: 1045.08, 0.0085797/step Wall: 1045.08, 0.0085797/step, 17.6444 hours remaining, 3748.585938 MB of memory in use. ENERGY: 42596500 1885.5149 10406.5254 6847.6387 100.2897 -67802.2480 -700.4860 0.0000 0.0000 22004.8726 -27257.8927 311.0100 -49262.7653 -27095.7917 310.0639 -248.6487 -241.0056 312264.3380 -14.0048 -14.0836 LDB: ============= START OF LOAD BALANCING ============== 1048.77 LDB: ============== END OF LOAD BALANCING =============== 1048.77 LDB: =============== DONE WITH MIGRATION ================ 1048.77 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1049.11 LDB: Largest compute 167 load 0.037781 is 12.7% of average load 0.298026 LDB: Average compute 0.010181 is 3.4% of average load 0.298026 LDB: TIME 1049.12 LOAD: AVG 0.298026 MAX 0.324197 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.59 MB LDB: TIME 1049.12 LOAD: AVG 0.298026 MAX 0.324197 PROXIES: TOTAL 1112 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3748.59 MB LDB: TIME 1049.13 LOAD: AVG 0.298026 MAX 0.314306 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3748.59 MB LDB: ============== END OF LOAD BALANCING =============== 1049.13 LDB: =============== DONE WITH MIGRATION ================ 1049.13 Info: useSync: 1 useProxySync: 0 PRESSURE: 42597000 -400.512 -391.434 264.573 -391.434 117.156 -4.92345 264.573 -4.92345 -579.521 GPRESSURE: 42597000 -254.194 -267.268 194.516 -458.645 11.6772 -27.2736 405.716 121.367 -542.62 PRESSAVG: 42597000 -9.40405 -62.6345 91.8425 -62.6345 -40.1257 42.6863 91.8425 42.6863 29.2677 GPRESSAVG: 42597000 -8.60079 -62.595 94.0354 -63.0503 -42.6736 41.5319 92.5895 41.3156 29.1021 TIMING: 42597000 CPU: 1049.34, 0.00853299/step Wall: 1049.34, 0.00853299/step, 17.5471 hours remaining, 3748.585938 MB of memory in use. ENERGY: 42597000 1848.6318 10394.0865 6784.6283 85.6709 -67739.8410 -607.2152 0.0000 0.0000 22015.9482 -27218.0904 311.1665 -49234.0386 -27038.8016 309.9734 -287.6258 -261.7123 312457.4276 -6.7540 -7.3908 PRESSURE: 42597500 -2.40039 -77.6775 -167.997 -77.6775 58.8051 -201.051 -167.997 -201.051 247.66 GPRESSURE: 42597500 415.104 -71.8139 -161.632 -143.474 -193.837 -281.776 -53.1119 -193.906 147.438 PRESSAVG: 42597500 7.72614 -27.2116 59.1937 -27.2116 35.4254 -30.9929 59.1937 -30.9929 19.3526 GPRESSAVG: 42597500 8.29418 -28.5518 58.321 -30.1314 34.6762 -31.6439 60.5213 -29.2881 17.4698 TIMING: 42597500 CPU: 1053.56, 0.00843115/step Wall: 1053.56, 0.00843115/step, 17.3365 hours remaining, 3748.585938 MB of memory in use. ENERGY: 42597500 1830.3280 10378.6998 6847.5694 78.7592 -68092.2847 -319.7036 0.0000 0.0000 22079.4329 -27197.1990 312.0638 -49276.6319 -27018.1210 310.5053 101.3548 122.9014 312068.7684 20.8347 20.1467 PRESSURE: 42598000 -81.2548 72.3164 -62.1198 72.3164 -249.031 286.295 -62.1198 286.295 -1096.09 GPRESSURE: 42598000 -132.121 -23.924 -132.148 240.429 -205.223 217.398 -32.4468 134.899 -983.175 PRESSAVG: 42598000 -25.4081 -6.25023 31.4167 -6.25023 2.12329 -37.199 31.4167 -37.199 -2.08233 GPRESSAVG: 42598000 -25.3298 -7.26274 30.8007 -5.63204 1.84917 -37.0408 29.7199 -40.1492 -2.68453 TIMING: 42598000 CPU: 1057.79, 0.00845445/step Wall: 1057.79, 0.00845445/step, 17.3833 hours remaining, 3748.585938 MB of memory in use. ENERGY: 42598000 1803.4720 10406.9927 6868.4564 89.8152 -67920.5187 -499.8100 0.0000 0.0000 21891.2423 -27360.3500 309.4040 -49251.5923 -27186.1749 310.7119 -475.4592 -440.1732 312273.8098 -8.4557 -8.7217 LDB: ============= START OF LOAD BALANCING ============== 1062.3 LDB: ============== END OF LOAD BALANCING =============== 1062.3 LDB: =============== DONE WITH MIGRATION ================ 1062.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1062.64 LDB: Largest compute 1260 load 0.040188 is 13.4% of average load 0.299046 LDB: Average compute 0.010210 is 3.4% of average load 0.299046 LDB: TIME 1062.64 LOAD: AVG 0.299046 MAX 0.322551 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.59 MB LDB: TIME 1062.64 LOAD: AVG 0.299046 MAX 0.322551 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3748.59 MB LDB: TIME 1062.64 LOAD: AVG 0.299046 MAX 0.315417 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3748.59 MB LDB: ============== END OF LOAD BALANCING =============== 1062.65 LDB: =============== DONE WITH MIGRATION ================ 1062.65 Info: useSync: 1 useProxySync: 0 PRESSURE: 42598500 388.028 -110.196 47.5321 -110.196 38.5424 21.9728 47.5321 21.9728 276.055 GPRESSURE: 42598500 376.243 -141.432 131.814 -182.968 111.465 71.2958 -71.741 155.355 272.77 PRESSAVG: 42598500 8.56132 -73.0504 43.8198 -73.0504 31.4922 -18.231 43.8198 -18.231 -11.3401 GPRESSAVG: 42598500 10.3929 -74.1545 43.1266 -71.4032 31.1469 -19.6908 45.9736 -17.1135 -13.3484 TIMING: 42598500 CPU: 1062.03, 0.00848819/step Wall: 1062.03, 0.00848819/step, 17.4515 hours remaining, 3748.585938 MB of memory in use. ENERGY: 42598500 1855.9343 10373.9381 6779.0474 90.2854 -68089.1128 -419.5857 0.0000 0.0000 22034.7286 -27374.7648 311.4320 -49409.4934 -27206.3174 310.5154 234.2084 253.4925 312282.0959 9.5712 9.3971 PRESSURE: 42599000 -136.4 281.206 574.608 281.206 -375.307 116.648 574.608 116.648 138.612 GPRESSURE: 42599000 -151.905 182.319 595.652 119.617 -256.681 2.93879 262.904 179.446 168.864 PRESSAVG: 42599000 -34.3231 -16.6722 19.3595 -16.6722 46.631 27.1725 19.3595 27.1725 27.3945 GPRESSAVG: 42599000 -35.3308 -16.7511 18.3122 -18.2659 44.8694 28.4969 22.1547 27.2001 29.9612 TIMING: 42599000 CPU: 1066.26, 0.00845763/step Wall: 1066.26, 0.00845763/step, 17.3875 hours remaining, 3748.585938 MB of memory in use. ENERGY: 42599000 1852.2587 10394.4010 6836.9647 79.4552 -68131.4154 -525.3434 0.0000 0.0000 22049.2497 -27444.4294 311.6372 -49493.6792 -27272.3035 309.9929 -124.3652 -79.9073 312125.8025 13.2342 13.1666 PRESSURE: 42599500 192.935 -109.568 -413.336 -109.568 210.047 74.1705 -413.336 74.1705 373.908 GPRESSURE: 42599500 252.315 -171.688 -529.731 -132.445 180.007 26.8855 -283.979 43.3706 442.669 PRESSAVG: 42599500 41.5807 -26.8994 -6.62011 -26.8994 -41.4145 48.8789 -6.62011 48.8789 18.7796 GPRESSAVG: 42599500 39.5402 -26.9115 -5.0974 -25.5891 -41.2103 49.4421 -8.63049 50.8503 19.9439 TIMING: 42599500 CPU: 1070.5, 0.00847904/step Wall: 1070.5, 0.00847905/step, 17.4303 hours remaining, 3748.585938 MB of memory in use. ENERGY: 42599500 1869.2335 10239.2691 6831.8278 88.4978 -68079.8996 -429.4352 0.0000 0.0000 22016.8768 -27463.6296 311.1797 -49480.5065 -27289.1598 309.5670 258.9633 291.6638 310880.3292 6.3152 6.0912 LDB: ============= START OF LOAD BALANCING ============== 1075.84 LDB: ============== END OF LOAD BALANCING =============== 1075.84 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1075.85 LDB: ============= START OF LOAD BALANCING ============== 1076.19 LDB: Largest compute 2939 load 0.038794 is 13.0% of average load 0.299063 LDB: Average compute 0.010215 is 3.4% of average load 0.299063 LDB: TIME 1076.19 LOAD: AVG 0.299063 MAX 0.332736 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.59 MB LDB: TIME 1076.19 LOAD: AVG 0.299063 MAX 0.332736 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3748.59 MB LDB: TIME 1076.2 LOAD: AVG 0.299063 MAX 0.315176 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3748.59 MB LDB: ============== END OF LOAD BALANCING =============== 1076.2 LDB: =============== DONE WITH MIGRATION ================ 1076.2 Info: useSync: 1 useProxySync: 0 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 1007.51 -143.394 57.4585 -143.394 150.288 -369.045 57.4585 -369.045 367.633 GPRESSURE: 42600000 1095.42 -255.17 63.461 -336.142 227.832 -323.475 35.5394 -399.552 325.073 PRESSAVG: 42600000 -21.241 -65.9736 -1.94396 -65.9736 19.1128 -14.0658 -1.94396 -14.0658 20.6713 GPRESSAVG: 42600000 -21.8288 -64.3649 -1.3596 -67.0469 20.4128 -16.2177 -4.20632 -13.7801 19.1775 TIMING: 42600000 CPU: 1074.75, 0.00850875/step Wall: 1074.75, 0.00850875/step, 17.4902 hours remaining, 3748.585938 MB of memory 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 1807.1940 10380.9927 6865.8976 89.1036 -68215.6310 -434.7220 0.0000 0.0000 22042.9204 -27464.2447 311.5478 -49507.1651 -27290.0401 310.2208 508.4763 549.4430 310451.3820 6.1810 5.9205 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42600000 PRESSURE: 42600500 -461.832 -232.455 -204.216 -232.455 -46.7357 -250.864 -204.216 -250.864 701.561 GPRESSURE: 42600500 -416.91 -258.826 -274.906 -56.6673 22.05 -331.192 -334.031 -257.404 613.624 PRESSAVG: 42600500 5.43628 -45.4556 -34.2248 -45.4556 -35.7708 -78.6167 -34.2248 -78.6167 14.738 GPRESSAVG: 42600500 6.1256 -46.4531 -32.1576 -44.8788 -37.1827 -77.794 -34.5977 -79.6176 15.9104 TIMING: 42600500 CPU: 1079.01, 0.00852509/step Wall: 1079.01, 0.00852509/step, 17.5226 hours remaining, 3748.585938 MB of memory in use. ENERGY: 42600500 1847.6526 10387.3187 6867.5992 76.1600 -67572.6866 -745.9707 0.0000 0.0000 21892.8070 -27247.1197 309.4261 -49139.9268 -27068.6349 309.9836 64.3313 72.9214 312689.3543 -5.1988 -5.0489 PRESSURE: 42601000 -55.8828 -96.4107 -53.7439 -96.4107 -546.388 -78.3968 -53.7439 -78.3968 -279.146 GPRESSURE: 42601000 -221.956 -270.22 -208.427 52.1994 -436.348 -101.652 26.0048 89.2661 -202.494 PRESSAVG: 42601000 18.0139 -86.1302 -21.0243 -86.1302 19.3363 -107.8 -21.0243 -107.8 9.05866 GPRESSAVG: 42601000 19.8214 -85.8384 -22.5724 -84.714 20.4293 -108.165 -20.9781 -108.605 9.90267 TIMING: 42601000 CPU: 1083.25, 0.00846547/step Wall: 1083.25, 0.00846548/step, 17.3989 hours remaining, 3748.585938 MB of memory in use. ENERGY: 42601000 1845.4656 10552.1393 6854.2411 97.7026 -67878.4336 -393.1474 0.0000 0.0000 21893.5692 -27028.4632 309.4369 -48922.0324 -26856.7749 310.7751 -293.8056 -286.9327 312969.6885 15.4696 16.7178 PRESSURE: 42601500 487.246 -323.26 254.01 -323.26 -107.344 -338.698 254.01 -338.698 267.563 GPRESSURE: 42601500 349.549 74.4565 229.593 -304.425 96.0286 -362.616 171.937 -291.171 257.09 PRESSAVG: 42601500 -15.7675 -73.9039 -21.0025 -73.9039 -1.79982 21.2688 -21.0025 21.2688 4.9777 GPRESSAVG: 42601500 -17.8363 -73.8444 -20.6591 -72.7653 -1.69846 22.4673 -19.3837 21.4228 6.70118 TIMING: 42601500 CPU: 1087.5, 0.00850775/step Wall: 1087.5, 0.00850775/step, 17.4846 hours remaining, 3748.585938 MB of memory in use. ENERGY: 42601500 1839.4123 10333.5957 6868.6307 82.5116 -67815.7448 -462.9840 0.0000 0.0000 21898.8865 -27255.6920 309.5120 -49154.5785 -27084.5668 311.6281 215.8215 234.2223 311884.8515 -4.1965 -4.2779 LDB: ============= START OF LOAD BALANCING ============== 1089.47 LDB: ============== END OF LOAD BALANCING =============== 1089.47 LDB: =============== DONE WITH MIGRATION ================ 1089.48 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1089.82 LDB: Largest compute 3009 load 0.038746 is 13.0% of average load 0.298759 LDB: Average compute 0.010192 is 3.4% of average load 0.298759 LDB: TIME 1089.82 LOAD: AVG 0.298759 MAX 0.333378 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.59 MB LDB: TIME 1089.82 LOAD: AVG 0.298759 MAX 0.333378 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3748.59 MB LDB: TIME 1089.83 LOAD: AVG 0.298759 MAX 0.315116 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3748.59 MB LDB: ============== END OF LOAD BALANCING =============== 1089.83 LDB: =============== DONE WITH MIGRATION ================ 1089.83 Info: useSync: 1 useProxySync: 0 PRESSURE: 42602000 222.823 -155.684 -24.0263 -155.684 156.161 139.152 -24.0263 139.152 -835.816 GPRESSURE: 42602000 267.235 -48.8648 50.7226 -131.868 32.7767 44.4353 -101.832 130.112 -673.515 PRESSAVG: 42602000 17.1684 -69.1175 2.54857 -69.1175 -34.3025 -3.98021 2.54857 -3.98021 -33.6665 GPRESSAVG: 42602000 17.0563 -70.965 4.47944 -69.4479 -34.3152 -6.2147 0.316095 -2.94203 -33.3328 TIMING: 42602000 CPU: 1091.82, 0.00863427/step Wall: 1091.82, 0.00863427/step, 17.7434 hours remaining, 3748.585938 MB of memory in use. ENERGY: 42602000 1886.4119 10349.3866 6869.3057 77.1218 -67582.5523 -608.1540 0.0000 0.0000 21825.0847 -27183.3956 308.4689 -49008.4804 -27008.2051 309.8353 -152.2773 -124.5010 311052.9122 -16.9335 -16.8639 PRESSURE: 42602500 85.1028 -272.629 120.68 -272.629 -223.338 -151.191 120.68 -151.191 -886.615 GPRESSURE: 42602500 61.2997 -126.399 106.541 -105.18 -87.0222 -67.4629 196.043 -78.668 -992.009 PRESSAVG: 42602500 14.2319 -49.427 -5.90499 -49.427 -39.5851 26.2676 -5.90499 26.2676 -18.2207 GPRESSAVG: 42602500 14.5111 -48.1135 -8.18942 -49.039 -37.4667 29.4179 -5.05779 27.604 -17.8138 TIMING: 42602500 CPU: 1096.11, 0.00857665/step Wall: 1096.11, 0.00857665/step, 17.6238 hours remaining, 3748.585938 MB of memory in use. ENERGY: 42602500 1873.1211 10210.7009 6858.0854 82.2446 -67783.1519 -650.2914 0.0000 0.0000 22078.3799 -27330.9114 312.0489 -49409.2914 -27148.3837 309.7830 -341.6168 -339.2438 312086.5124 -14.5246 -13.5898 PRESSURE: 42603000 -103.852 -210.187 14.8117 -210.187 -117.301 -56.482 14.8117 -56.482 -251.356 GPRESSURE: 42603000 -98.1638 -182.938 45.9853 -223.799 -51.8369 45.3552 288.404 56.1267 -276.368 PRESSAVG: 42603000 -26.5112 -52.5081 3.57638 -52.5081 9.14016 0.133582 3.57638 0.133582 0.653236 GPRESSAVG: 42603000 -25.5328 -51.2916 5.43817 -54.1143 9.19241 -1.82884 3.78032 0.924313 1.15534 TIMING: 42603000 CPU: 1100.37, 0.00852063/step Wall: 1100.37, 0.00852063/step, 17.5075 hours remaining, 3748.585938 MB of memory in use. ENERGY: 42603000 1894.8976 10358.6126 6867.4207 77.7480 -67859.9018 -643.1169 0.0000 0.0000 21935.2926 -27369.0473 310.0266 -49304.3398 -27203.9864 309.6061 -157.5028 -142.1230 311995.9871 -5.5726 -5.0617 LDB: ============= START OF LOAD BALANCING ============== 1103.19 LDB: ============== END OF LOAD BALANCING =============== 1103.19 LDB: =============== DONE WITH MIGRATION ================ 1103.19 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1103.53 LDB: Largest compute 2939 load 0.038335 is 12.8% of average load 0.298738 LDB: Average compute 0.010222 is 3.4% of average load 0.298738 LDB: TIME 1103.54 LOAD: AVG 0.298738 MAX 0.328157 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.59 MB LDB: TIME 1103.54 LOAD: AVG 0.298738 MAX 0.328157 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3748.59 MB LDB: TIME 1103.54 LOAD: AVG 0.298738 MAX 0.314969 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3748.59 MB LDB: ============== END OF LOAD BALANCING =============== 1103.54 LDB: =============== DONE WITH MIGRATION ================ 1103.55 Info: useSync: 1 useProxySync: 0 PRESSURE: 42603500 -260.831 -70.2964 -128.087 -70.2964 -267.867 168.714 -128.087 168.714 -384.998 GPRESSURE: 42603500 -42.6412 -58.6008 -133.108 35.0296 -405.369 214.262 -1.08964 307.611 -359.798 PRESSAVG: 42603500 22.64 -32.2398 -7.48429 -32.2398 21.0289 10.1816 -7.48429 10.1816 -6.56885 GPRESSAVG: 42603500 24.6326 -30.9085 -10.2113 -32.3311 19.8303 8.7703 -7.43893 9.01135 -7.12598 TIMING: 42603500 CPU: 1104.61, 0.00848196/step Wall: 1104.61, 0.00848196/step, 17.4269 hours remaining, 3748.585938 MB of memory in use. ENERGY: 42603500 1935.1154 10373.2704 6822.1812 84.7888 -67753.9189 -711.3189 0.0000 0.0000 22158.8848 -27090.9972 313.1868 -49249.8820 -26923.2828 309.9936 -304.5654 -269.2694 311780.5138 12.3667 12.4456 PRESSURE: 42604000 -75.3887 29.9325 201.963 29.9325 -475.878 164.529 201.963 164.529 -962.731 GPRESSURE: 42604000 -55.7645 0.0794861 256.788 -100.271 -546.654 231.843 -71.162 125.197 -838.272 PRESSAVG: 42604000 48.4502 18.0441 -11.6453 18.0441 -75.3194 -40.1128 -11.6453 -40.1128 -2.92517 GPRESSAVG: 42604000 48.4827 17.969 -10.0494 15.2849 -76.0263 -36.3471 -11.2729 -38.0418 -4.8496 TIMING: 42604000 CPU: 1108.85, 0.00848727/step Wall: 1108.85, 0.00848727/step, 17.4366 hours remaining, 3748.585938 MB of memory in use. ENERGY: 42604000 1839.3502 10354.2925 6896.8509 89.8111 -67680.6247 -630.6138 0.0000 0.0000 21967.4798 -27163.4539 310.4815 -49130.9337 -26991.0846 311.2861 -504.6661 -480.2303 312305.3790 -9.9315 -10.7977 PRESSURE: 42604500 331.404 -255.505 93.6845 -255.505 -259.224 -167.905 93.6845 -167.905 214.753 GPRESSURE: 42604500 231.386 -6.3102 24.0822 -320.612 -139.983 -320.649 207.363 83.896 213.636 PRESSAVG: 42604500 55.309 -21.3571 48.5208 -21.3571 -17.4415 48.7422 48.5208 48.7422 -15.205 GPRESSAVG: 42604500 56.5797 -20.9949 48.6635 -21.745 -17.4968 48.4922 51.6447 48.3011 -14.8273 TIMING: 42604500 CPU: 1113.09, 0.00848277/step Wall: 1113.09, 0.00848277/step, 17.4262 hours remaining, 3748.585938 MB of memory in use. ENERGY: 42604500 1846.8403 10200.8293 6956.1117 72.8867 -67875.1025 -515.5615 0.0000 0.0000 21952.8183 -27361.1779 310.2743 -49313.9962 -27179.9225 310.6117 95.6443 101.6796 311099.9784 7.5542 8.0852 LDB: ============= START OF LOAD BALANCING ============== 1116.78 LDB: ============== END OF LOAD BALANCING =============== 1116.78 LDB: =============== DONE WITH MIGRATION ================ 1116.78 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1117.12 LDB: Largest compute 3237 load 0.039326 is 13.1% of average load 0.300456 LDB: Average compute 0.010278 is 3.4% of average load 0.300456 LDB: TIME 1117.13 LOAD: AVG 0.300456 MAX 0.331563 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.59 MB LDB: TIME 1117.13 LOAD: AVG 0.300456 MAX 0.331563 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3748.59 MB LDB: TIME 1117.13 LOAD: AVG 0.300456 MAX 0.316829 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3748.59 MB LDB: ============== END OF LOAD BALANCING =============== 1117.14 LDB: =============== DONE WITH MIGRATION ================ 1117.14 Info: useSync: 1 useProxySync: 0 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 -122.403 49.8791 120.893 49.8791 306.754 149.345 120.893 149.345 189.069 GPRESSURE: 42605000 -93.7323 304.473 -17.9114 145.856 315.919 141.637 247.32 25.1714 178.248 PRESSAVG: 42605000 -12.8065 27.7078 45.5275 27.7078 -10.9582 91.3058 45.5275 91.3058 -22.5415 GPRESSAVG: 42605000 -12.7583 28.6569 44.4767 28.4721 -10.6177 89.9014 41.748 89.7932 -22.4651 TIMING: 42605000 CPU: 1117.38, 0.00857366/step Wall: 1117.38, 0.00857366/step, 17.6117 hours remaining, 3760.585938 MB of memory 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 1844.8743 10396.7542 6876.7761 82.5503 -67915.1553 -366.5800 0.0000 0.0000 21939.1788 -27141.6016 310.0815 -49080.7804 -26970.0581 310.1044 124.4736 133.4782 311234.6184 -15.4354 -15.2804 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42605000 PRESSURE: 42605500 -390.608 -390.621 -96.0469 -390.621 -307.32 208.677 -96.0469 208.677 -216.07 GPRESSURE: 42605500 -411.826 -382.01 -100.455 -435.535 -318.246 111.052 122.003 335.98 -164.264 PRESSAVG: 42605500 -21.8115 31.4323 -7.4313 31.4323 9.33284 80.7138 -7.4313 80.7138 -23.6784 GPRESSAVG: 42605500 -23.1638 30.619 -7.9819 32.3077 8.81793 80.8145 -8.09694 80.058 -23.2436 TIMING: 42605500 CPU: 1121.61, 0.00846216/step Wall: 1121.61, 0.00846216/step, 17.3815 hours remaining, 3760.585938 MB of memory in use. ENERGY: 42605500 1850.1780 10401.1891 6849.4170 73.1656 -67534.6386 -562.7524 0.0000 0.0000 21967.4360 -26956.0054 310.4809 -48923.4414 -26784.7832 310.2597 -304.6661 -298.1121 312315.3407 -12.0524 -12.5298 PRESSURE: 42606000 12.2026 111 101.228 111 514.872 27.6069 101.228 27.6069 -280.629 GPRESSURE: 42606000 92.8064 -56.5287 80.7574 33.8599 572.394 44.8066 -69.7624 81.4127 -302.064 PRESSAVG: 42606000 -1.57475 5.02965 12.7182 5.02965 -46.4018 37.4139 12.7182 37.4139 23.218 GPRESSAVG: 42606000 -2.65891 6.33489 12.9924 5.10908 -44.7056 36.8875 13.9155 37.6056 24.7111 TIMING: 42606000 CPU: 1125.86, 0.00850254/step Wall: 1125.86, 0.00850254/step, 17.4633 hours remaining, 3760.585938 MB of memory in use. ENERGY: 42606000 1830.2230 10501.2637 6894.3037 81.6650 -67623.8178 -560.1218 0.0000 0.0000 21879.7519 -26996.7322 309.2416 -48876.4841 -26831.2145 310.9854 82.1487 121.0454 310976.0568 -8.2528 -7.5511 LDB: ============= START OF LOAD BALANCING ============== 1130.38 LDB: ============== END OF LOAD BALANCING =============== 1130.38 LDB: =============== DONE WITH MIGRATION ================ 1130.38 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1130.72 LDB: Largest compute 2939 load 0.038170 is 12.7% of average load 0.299892 LDB: Average compute 0.010273 is 3.4% of average load 0.299892 LDB: TIME 1130.73 LOAD: AVG 0.299892 MAX 0.326177 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.59 MB LDB: TIME 1130.73 LOAD: AVG 0.299892 MAX 0.326177 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3760.59 MB LDB: TIME 1130.73 LOAD: AVG 0.299892 MAX 0.316232 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3760.59 MB LDB: ============== END OF LOAD BALANCING =============== 1130.73 LDB: =============== DONE WITH MIGRATION ================ 1130.74 Info: useSync: 1 useProxySync: 0 PRESSURE: 42606500 -3.04697 -62.7277 394.382 -62.7277 8.93447 127.927 394.382 127.927 136.869 GPRESSURE: 42606500 91.1348 86.6794 303.797 -71.732 11.1193 158.93 232.907 160.047 119.596 PRESSAVG: 42606500 6.91183 -22.3531 -23.125 -22.3531 7.30115 26.7806 -23.125 26.7806 10.9893 GPRESSAVG: 42606500 6.82677 -24.8514 -22.4807 -20.7547 8.01422 24.6616 -22.0295 27.1541 10.5702 TIMING: 42606500 CPU: 1130.12, 0.00851998/step Wall: 1130.12, 0.00851998/step, 17.4979 hours remaining, 3760.585938 MB of memory in use. ENERGY: 42606500 1863.7430 10320.6505 6920.0685 88.0272 -67854.6690 -524.4930 0.0000 0.0000 21824.5819 -27362.0908 308.4618 -49186.6727 -27180.1616 310.0717 47.5856 73.9499 311696.2284 8.4008 8.4704 PRESSURE: 42607000 -38.5899 -34.8541 -76.0222 -34.8541 295.512 -24.1358 -76.0222 -24.1358 -82.0947 GPRESSURE: 42607000 61.0016 -189.285 -24.76 8.38795 117.271 23.355 -302.78 -107.217 55.727 PRESSAVG: 42607000 9.3575 -31.6633 -84.6979 -31.6633 17.8312 31.7403 -84.6979 31.7403 2.79317 GPRESSAVG: 42607000 8.13154 -33.4253 -84.7406 -34.4818 18.6772 34.311 -84.1816 29.5346 4.20408 TIMING: 42607000 CPU: 1134.36, 0.00846791/step Wall: 1134.36, 0.00846791/step, 17.3898 hours remaining, 3760.585938 MB of memory in use. ENERGY: 42607000 1881.2514 10337.3238 6877.9629 95.4782 -67479.1743 -705.3153 0.0000 0.0000 21670.0409 -27322.4324 306.2776 -48992.4733 -27152.6312 310.0008 58.2757 78.0000 310914.8159 9.9940 10.3376 PRESSURE: 42607500 -455.655 58.3055 248.129 58.3055 -742.501 -27.4118 248.129 -27.4118 261.046 GPRESSURE: 42607500 -484.426 224.294 298.448 -61.2016 -744.647 37.256 330.704 -141.682 348.441 PRESSAVG: 42607500 -15.6206 -64.7803 -36.4763 -64.7803 -20.2743 22.9826 -36.4763 22.9826 6.26063 GPRESSAVG: 42607500 -14.1282 -66.5388 -34.9084 -65.2626 -20.4685 21.4227 -34.4965 23.3699 5.32436 TIMING: 42607500 CPU: 1138.59, 0.00847003/step Wall: 1138.59, 0.00847003/step, 17.393 hours remaining, 3760.585938 MB of memory in use. ENERGY: 42607500 1874.8813 10329.1864 6858.4109 76.9791 -67482.7551 -768.1171 0.0000 0.0000 21872.2229 -27239.1916 309.1352 -49111.4145 -27058.5699 309.3319 -312.3702 -293.5438 312513.9804 -9.8781 -9.7574 LDB: ============= START OF LOAD BALANCING ============== 1143.98 LDB: ============== END OF LOAD BALANCING =============== 1143.98 LDB: =============== DONE WITH MIGRATION ================ 1143.98 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1144.32 LDB: Largest compute 2942 load 0.039551 is 13.2% of average load 0.300319 LDB: Average compute 0.010292 is 3.4% of average load 0.300319 LDB: TIME 1144.32 LOAD: AVG 0.300319 MAX 0.325594 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.59 MB LDB: TIME 1144.32 LOAD: AVG 0.300319 MAX 0.325594 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3760.59 MB LDB: TIME 1144.33 LOAD: AVG 0.300319 MAX 0.31678 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3760.59 MB LDB: ============== END OF LOAD BALANCING =============== 1144.33 LDB: =============== DONE WITH MIGRATION ================ 1144.33 Info: useSync: 1 useProxySync: 0 PRESSURE: 42608000 -212.482 535.129 217.533 535.129 97.019 -208.301 217.533 -208.301 91.5639 GPRESSURE: 42608000 -162.307 656.121 193.296 504.401 261.831 -69.112 98.957 -172.248 2.67157 PRESSAVG: 42608000 27.8799 -27.6678 3.72281 -27.6678 -19.8613 3.58897 3.72281 3.58897 24.2222 GPRESSAVG: 42608000 26.4532 -26.9939 6.34882 -28.6516 -18.1984 5.51431 2.2526 1.61051 25.3467 TIMING: 42608000 CPU: 1142.88, 0.00856833/step Wall: 1142.88, 0.00856833/step, 17.5936 hours remaining, 3760.585938 MB of memory in use. ENERGY: 42608000 1833.1687 10442.2296 6857.4579 84.5557 -67760.1574 -679.8327 0.0000 0.0000 21968.5452 -27254.0329 310.4966 -49222.5782 -27093.5307 310.4556 -7.9663 34.0654 310178.7845 10.7469 11.2005 PRESSURE: 42608500 -295.83 69.9262 26.9144 69.9262 112.48 126.522 26.9144 126.522 -105.161 GPRESSURE: 42608500 -229.982 46.172 -2.59915 245.178 190.932 187.476 149.946 62.3294 -165.09 PRESSAVG: 42608500 -1.65735 -24.2833 68.3723 -24.2833 -8.07978 3.28372 68.3723 3.28372 13.3592 GPRESSAVG: 42608500 -0.589635 -24.7282 65.3977 -24.8048 -8.68192 4.4454 69.0817 4.61586 11.9466 TIMING: 42608500 CPU: 1147.13, 0.00850354/step Wall: 1147.13, 0.00850354/step, 17.4594 hours remaining, 3760.585938 MB of memory in use. ENERGY: 42608500 1890.7242 10468.5652 6847.1044 85.9511 -67767.8595 -643.0093 0.0000 0.0000 21802.8199 -27315.7041 308.1543 -49118.5239 -27149.7351 310.4694 -96.1703 -68.0465 311414.5390 1.2074 0.8917 PRESSURE: 42609000 -310.99 240.924 318.03 240.924 -107.353 252.467 318.03 252.467 419.575 GPRESSURE: 42609000 -93.4846 96.7871 320.111 306.837 -253.408 240.382 112.789 298.982 362.13 PRESSAVG: 42609000 -20.325 -84.8634 22.6576 -84.8634 53.9637 66.1666 22.6576 66.1666 7.33008 GPRESSAVG: 42609000 -20.5953 -81.2417 23.9027 -87.8589 55.7437 66.9175 22.2188 66.3924 8.08724 TIMING: 42609000 CPU: 1151.43, 0.00860571/step Wall: 1151.43, 0.00860571/step, 17.668 hours remaining, 3760.585938 MB of memory in use. ENERGY: 42609000 1892.3590 10251.2466 6868.4712 78.8597 -67612.6381 -729.4061 0.0000 0.0000 21808.4149 -27442.6928 308.2333 -49251.1077 -27279.5384 309.9245 0.4107 5.0791 309339.1606 13.6563 14.4119 PRESSURE: 42609500 -454.768 -16.7933 -122.645 -16.7933 -203.095 143.509 -122.645 143.509 266.463 GPRESSURE: 42609500 -430 -72.3919 -44.0961 93.6405 -185.975 158.155 98.6635 4.98097 266.187 PRESSAVG: 42609500 -61.4753 -29.9178 19.3406 -29.9178 49.8346 4.40179 19.3406 4.40179 9.36527 GPRESSAVG: 42609500 -61.3222 -30.6248 16.897 -28.5444 49.5263 5.76913 18.0229 3.87845 11.4136 TIMING: 42609500 CPU: 1155.7, 0.00853725/step Wall: 1155.7, 0.00853725/step, 17.5263 hours remaining, 3760.585938 MB of memory in use. ENERGY: 42609500 1863.6114 10273.5078 6841.1145 88.3894 -67526.9842 -709.5201 0.0000 0.0000 21820.7147 -27349.1665 308.4072 -49169.8812 -27169.5753 310.9592 -130.4668 -116.5964 311374.9379 -0.7585 -0.1275 LDB: ============= START OF LOAD BALANCING ============== 1157.67 LDB: ============== END OF LOAD BALANCING =============== 1157.67 LDB: =============== DONE WITH MIGRATION ================ 1157.67 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1158.01 LDB: Largest compute 2942 load 0.039112 is 13.1% of average load 0.299301 LDB: Average compute 0.010228 is 3.4% of average load 0.299301 LDB: TIME 1158.01 LOAD: AVG 0.299301 MAX 0.325171 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.59 MB LDB: TIME 1158.02 LOAD: AVG 0.299301 MAX 0.325171 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3760.59 MB LDB: TIME 1158.02 LOAD: AVG 0.299301 MAX 0.315746 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3760.59 MB LDB: ============== END OF LOAD BALANCING =============== 1158.02 LDB: =============== DONE WITH MIGRATION ================ 1158.02 Info: useSync: 1 useProxySync: 0 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 -692.392 -234.922 229.817 -234.922 -24.714 190.436 229.817 190.436 -358.848 GPRESSURE: 42610000 -560.23 -248.411 296.229 -199.709 -108.31 194.189 376.245 203.806 -326.246 PRESSAVG: 42610000 -54.437 -6.89837 95.3316 -6.89837 4.02591 -18.7581 95.3316 -18.7581 15.6049 GPRESSAVG: 42610000 -56.7109 -8.7818 94.8577 -7.20385 4.38955 -19.7321 94.9972 -20.8607 15.2494 TIMING: 42610000 CPU: 1159.99, 0.0085784/step Wall: 1159.99, 0.0085784/step, 17.6096 hours remaining, 3760.585938 MB of memory 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 1840.1905 10357.9709 6863.8582 76.6650 -67755.5611 -764.7165 0.0000 0.0000 21942.4954 -27439.0976 310.1284 -49381.5930 -27268.0804 309.5837 -358.6515 -331.5953 309930.1376 -11.6021 -12.3573 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42610000 PRESSURE: 42610500 -140.483 -0.449719 -419.064 -0.449719 -538.419 128.189 -419.064 128.189 -58.3733 GPRESSURE: 42610500 -28.1541 -17.7743 -390.208 -51.9666 -483.155 89.5926 -280.199 95.4699 -139.788 PRESSAVG: 42610500 -33.5025 20.0464 26.4079 20.0464 67.8048 -42.5877 26.4079 -42.5877 -18.6592 GPRESSAVG: 42610500 -34.1727 17.5392 24.6442 19.943 66.9368 -43.3345 29.166 -44.3618 -19.9667 TIMING: 42610500 CPU: 1164.24, 0.00851159/step Wall: 1164.24, 0.00851159/step, 17.4712 hours remaining, 3760.585938 MB of memory in use. ENERGY: 42610500 1819.4170 10351.3706 6857.7956 77.3196 -67931.1928 -535.4652 0.0000 0.0000 21917.1187 -27443.6364 309.7697 -49360.7551 -27271.8720 309.7524 -245.7584 -217.0322 311264.3120 5.2144 4.2658 PRESSURE: 42611000 52.1024 139.853 -225.621 139.853 -363.44 -125.535 -225.621 -125.535 742.515 GPRESSURE: 42611000 171.364 199.502 -315.123 100.817 -330.023 -131.366 -165.895 -145.388 596.721 PRESSAVG: 42611000 -56.8225 -21.3488 45.2987 -21.3488 13.665 -39.4844 45.2987 -39.4844 -24.0121 GPRESSAVG: 42611000 -55.9464 -20.5841 42.7213 -22.3247 13.3696 -39.007 44.2051 -40.1925 -23.617 TIMING: 42611000 CPU: 1168.44, 0.00839358/step Wall: 1168.44, 0.00839358/step, 17.2278 hours remaining, 3760.585938 MB of memory in use. ENERGY: 42611000 1887.5439 10350.9199 6837.7912 80.5174 -68017.4224 -298.6975 0.0000 0.0000 21789.6837 -27369.6638 307.9686 -49159.3476 -27204.9001 309.9925 143.7257 146.0209 311401.6681 -22.3899 -22.0646 LDB: ============= START OF LOAD BALANCING ============== 1171.26 LDB: ============== END OF LOAD BALANCING =============== 1171.26 LDB: =============== DONE WITH MIGRATION ================ 1171.26 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1171.6 LDB: Largest compute 98 load 0.040234 is 13.5% of average load 0.298928 LDB: Average compute 0.010271 is 3.4% of average load 0.298928 LDB: TIME 1171.6 LOAD: AVG 0.298928 MAX 0.33217 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.59 MB LDB: TIME 1171.6 LOAD: AVG 0.298928 MAX 0.33217 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3760.59 MB LDB: TIME 1171.61 LOAD: AVG 0.298928 MAX 0.315271 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3760.59 MB LDB: ============== END OF LOAD BALANCING =============== 1171.61 LDB: =============== DONE WITH MIGRATION ================ 1171.61 Info: useSync: 1 useProxySync: 0 PRESSURE: 42611500 -433.219 -106.369 52.2296 -106.369 -134.494 164.866 52.2296 164.866 -811.618 GPRESSURE: 42611500 -334.625 -67.8503 77.1268 -75.7049 -239.542 15.8052 94.0725 172.745 -762.858 PRESSAVG: 42611500 14.2642 -31.6903 12.0305 -31.6903 50.2915 -43.3124 12.0305 -43.3124 -10.2325 GPRESSAVG: 42611500 15.2679 -32.3728 14.0663 -30.8027 47.8396 -45.0975 13.7997 -44.1487 -7.98861 TIMING: 42611500 CPU: 1172.68, 0.00848294/step Wall: 1172.68, 0.00848294/step, 17.4101 hours remaining, 3760.585938 MB of memory in use. ENERGY: 42611500 1892.9710 10401.8924 6838.9173 74.8382 -67531.6598 -718.0568 0.0000 0.0000 21948.0541 -27093.0436 310.2069 -49041.0978 -26921.8156 310.2461 -459.7772 -445.6746 311516.0529 18.1077 18.3730 PRESSURE: 42612000 -500.7 247.917 241.637 247.917 -212.723 62.659 241.637 62.659 557.018 GPRESSURE: 42612000 -293.951 102.119 99.3359 288.581 -271.297 -28.6089 312.993 148.367 499.379 PRESSAVG: 42612000 45.4624 -6.15227 15.494 -6.15227 33.0418 -15.1151 15.494 -15.1151 0.0496819 GPRESSAVG: 42612000 47.3102 -4.59483 14.3462 -5.17414 34.135 -12.941 15.1934 -14.5658 0.0559984 TIMING: 42612000 CPU: 1176.93, 0.00849465/step Wall: 1176.93, 0.00849465/step, 17.4329 hours remaining, 3760.585938 MB of memory in use. ENERGY: 42612000 1853.8998 10442.7961 6792.2932 77.6668 -67695.7189 -714.0359 0.0000 0.0000 22183.3277 -27059.7714 313.5322 -49243.0991 -26884.8773 312.6189 -52.1350 -21.9565 310207.1008 26.1846 27.1671 PRESSURE: 42612500 -44.0464 317.844 84.9423 317.844 503.842 -220.904 84.9423 -220.904 172.582 GPRESSURE: 42612500 100.052 443.519 -37.1692 158.716 314.043 101.319 125.955 40.5771 196.11 PRESSAVG: 42612500 55.506 12.6423 38.0749 12.6423 -25.4333 41.8702 38.0749 41.8702 5.44502 GPRESSAVG: 42612500 50.8601 11.2727 39.4673 11.7285 -24.8057 42.4968 37.6524 42.2681 5.23155 TIMING: 42612500 CPU: 1181.19, 0.0085127/step Wall: 1181.19, 0.0085127/step, 17.4688 hours remaining, 3760.585938 MB of memory in use. ENERGY: 42612500 1852.2661 10386.1428 6747.1079 74.3068 -67718.2368 -646.8409 0.0000 0.0000 21948.0331 -27357.2210 310.2066 -49305.2541 -27181.6793 311.5693 210.7924 203.4016 310757.8222 11.8392 10.4287 LDB: ============= START OF LOAD BALANCING ============== 1184.86 LDB: ============== END OF LOAD BALANCING =============== 1184.86 LDB: =============== DONE WITH MIGRATION ================ 1184.86 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1185.21 LDB: Largest compute 2882 load 0.038442 is 12.9% of average load 0.298492 LDB: Average compute 0.010237 is 3.4% of average load 0.298492 LDB: TIME 1185.21 LOAD: AVG 0.298492 MAX 0.330076 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.59 MB LDB: TIME 1185.21 LOAD: AVG 0.298492 MAX 0.330076 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3760.59 MB LDB: TIME 1185.22 LOAD: AVG 0.298492 MAX 0.314828 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3760.59 MB LDB: ============== END OF LOAD BALANCING =============== 1185.22 LDB: =============== DONE WITH MIGRATION ================ 1185.22 Info: useSync: 1 useProxySync: 0 PRESSURE: 42613000 110.589 129.776 -360.311 129.776 -378.34 -257.802 -360.311 -257.802 -289.936 GPRESSURE: 42613000 169.239 305.818 -349.719 242.103 -349.444 -188.59 -291.874 -201.641 -277.667 PRESSAVG: 42613000 -47.3585 -3.07941 -23.1496 -3.07941 5.22467 -41.3395 -23.1496 -41.3395 17.1717 GPRESSAVG: 42613000 -47.255 -2.27662 -22.8395 -3.06868 6.45499 -41.7491 -22.2847 -41.9033 16.1515 TIMING: 42613000 CPU: 1185.47, 0.00855925/step Wall: 1185.47, 0.00855925/step, 17.5631 hours remaining, 3760.585938 MB of memory in use. ENERGY: 42613000 1911.0426 10373.7452 6832.8511 87.5936 -67948.3710 -459.5183 0.0000 0.0000 21911.3266 -27291.3301 309.6879 -49202.6567 -27116.2719 309.4653 -185.8960 -152.6238 311314.0747 -8.3207 -8.2162 PRESSURE: 42613500 683.68 2.46837 -102.306 2.46837 59.9639 -70.7778 -102.306 -70.7778 110.418 GPRESSURE: 42613500 714.878 -69.1421 -125.547 114.706 91.9523 12.3593 -271.458 -15.6149 76.0944 PRESSAVG: 42613500 12.185 -68.8573 -15.0023 -68.8573 -11.278 3.10217 -15.0023 3.10217 -21.5128 GPRESSAVG: 42613500 13.9415 -69.0995 -13.9597 -68.6812 -10.9432 3.81175 -15.0555 6.36794 -21.9863 TIMING: 42613500 CPU: 1189.77, 0.00860437/step Wall: 1189.77, 0.00860437/step, 17.6545 hours remaining, 3760.585938 MB of memory in use. ENERGY: 42613500 1844.3915 10472.5728 6818.2830 77.4648 -68026.4630 -457.7303 0.0000 0.0000 21969.0965 -27302.3847 310.5044 -49271.4812 -27126.0876 310.2640 284.6873 294.3082 311013.9098 -6.8686 -6.3293 PRESSURE: 42614000 686.761 154.862 -55.3988 154.862 23.518 -362.932 -55.3988 -362.932 39.9663 GPRESSURE: 42614000 496.929 -62.34 -84.5004 0.832344 214.553 -335.177 -2.25492 -268.264 80.2168 PRESSAVG: 42614000 -2.34922 -18.1174 -79.1654 -18.1174 26.1545 47.8672 -79.1654 47.8672 10.6534 GPRESSAVG: 42614000 -2.97351 -18.3802 -77.0062 -16.3424 27.6361 49.5613 -79.7229 48.8012 9.83119 TIMING: 42614000 CPU: 1194.06, 0.00857846/step Wall: 1194.06, 0.00857846/step, 17.6001 hours remaining, 3760.585938 MB of memory in use. ENERGY: 42614000 1908.1505 10340.3893 6843.1258 98.5149 -67799.4077 -686.3083 0.0000 0.0000 21910.5709 -27384.9646 309.6772 -49295.5355 -27207.9870 310.4997 250.0817 263.8994 309839.5762 11.4862 11.4979 LDB: ============= START OF LOAD BALANCING ============== 1198.62 LDB: ============== END OF LOAD BALANCING =============== 1198.62 LDB: =============== DONE WITH MIGRATION ================ 1198.62 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1198.97 LDB: Largest compute 140 load 0.041111 is 13.8% of average load 0.298739 LDB: Average compute 0.010271 is 3.4% of average load 0.298739 LDB: TIME 1198.97 LOAD: AVG 0.298739 MAX 0.324198 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.59 MB LDB: TIME 1198.98 LOAD: AVG 0.298739 MAX 0.324198 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3760.59 MB LDB: TIME 1198.98 LOAD: AVG 0.298739 MAX 0.314972 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3760.59 MB LDB: ============== END OF LOAD BALANCING =============== 1198.98 LDB: =============== DONE WITH MIGRATION ================ 1198.98 Info: useSync: 1 useProxySync: 0 PRESSURE: 42614500 187.289 -165.467 -61.4565 -165.467 -121.029 -87.3175 -61.4565 -87.3175 -219.743 GPRESSURE: 42614500 387.298 -147.224 -25.0074 -179.433 -242.249 -175.975 44.2952 -127.037 -256.527 PRESSAVG: 42614500 17.9879 -72.5606 -93.8327 -72.5606 -10.637 13.6961 -93.8327 13.6961 8.61818 GPRESSAVG: 42614500 20.4805 -71.8924 -93.8231 -72.5202 -11.189 13.4011 -91.9446 14.0965 7.86412 TIMING: 42614500 CPU: 1198.39, 0.00865707/step Wall: 1198.39, 0.00865707/step, 17.7602 hours remaining, 3760.585938 MB of memory in use. ENERGY: 42614500 1800.3793 10301.7972 6808.0229 99.9186 -67952.1143 -643.3290 0.0000 0.0000 22069.1905 -27516.1348 311.9191 -49585.3253 -27345.8729 309.7927 -51.1612 -37.1591 309465.7567 5.3230 5.7185 WRITING COORDINATES TO DCD FILE AT STEP 42615000 WRITING COORDINATES TO RESTART FILE AT STEP 42615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42615000 -162.706 -21.5054 341.434 -21.5054 -295.685 314.886 341.434 314.886 -176.388 GPRESSURE: 42615000 -288.656 208.561 263.402 364.172 -248.184 356.557 310.655 271.031 -126.988 PRESSAVG: 42615000 -5.12995 15.6343 -31.2729 15.6343 -32.5166 -9.0761 -31.2729 -9.0761 -4.42434 GPRESSAVG: 42615000 -8.17901 16.8779 -31.8399 14.7593 -32.0642 -7.4923 -31.4163 -10.8079 -3.0261 TIMING: 42615000 CPU: 1202.68, 0.00859/step Wall: 1202.68, 0.00859/step, 17.6214 hours remaining, 3772.585938 MB of memory 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 1901.4882 10391.7991 6785.2267 84.4310 -68146.8114 -511.9580 0.0000 0.0000 22017.9304 -27477.8939 311.1946 -49495.8243 -27305.7048 310.2651 -211.5931 -221.2760 311136.5788 -14.0236 -14.4231 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42615000 PRESSURE: 42615500 -369.632 -228.272 -104.981 -228.272 -732.076 16.5249 -104.981 16.5249 -324.78 GPRESSURE: 42615500 -481.7 -176.587 -134.255 -158.544 -683.304 55.2522 181.039 111.501 -193.794 PRESSAVG: 42615500 -24.0531 -25.38 -21.2949 -25.38 20.1566 -24.8377 -21.2949 -24.8377 -30.2518 GPRESSAVG: 42615500 -20.8233 -29.1384 -18.9102 -25.518 19.3559 -26.2706 -21.6464 -26.5875 -32.3041 TIMING: 42615500 CPU: 1206.95, 0.00853986/step Wall: 1206.95, 0.00853986/step, 17.5174 hours remaining, 3772.585938 MB of memory in use. ENERGY: 42615500 1898.3147 10353.5436 6874.9654 87.4388 -67708.4220 -887.3421 0.0000 0.0000 22163.3471 -27218.1545 313.2498 -49381.5016 -27051.5002 310.9699 -475.4962 -452.9327 310971.4983 -11.3828 -11.2572 LDB: ============= START OF LOAD BALANCING ============== 1212.33 LDB: ============== END OF LOAD BALANCING =============== 1212.33 LDB: =============== DONE WITH MIGRATION ================ 1212.33 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1212.68 LDB: Largest compute 130 load 0.036821 is 12.3% of average load 0.299132 LDB: Average compute 0.010245 is 3.4% of average load 0.299132 LDB: TIME 1212.68 LOAD: AVG 0.299132 MAX 0.332729 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.59 MB LDB: TIME 1212.68 LOAD: AVG 0.299132 MAX 0.332729 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3772.59 MB LDB: TIME 1212.69 LOAD: AVG 0.299132 MAX 0.315299 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3772.59 MB LDB: ============== END OF LOAD BALANCING =============== 1212.69 LDB: =============== DONE WITH MIGRATION ================ 1212.69 Info: useSync: 1 useProxySync: 0 PRESSURE: 42616000 -304.587 -435.471 -30.9312 -435.471 11.9661 46.2391 -30.9312 46.2391 -495.781 GPRESSURE: 42616000 -122.191 -462.325 61.0049 -448.764 -45.6347 58.192 2.79951 -71.8222 -555.082 PRESSAVG: 42616000 23.3441 -67.6365 -14.7344 -67.6365 19.0775 -2.18258 -14.7344 -2.18258 0.954835 GPRESSAVG: 42616000 23.0534 -66.9692 -13.6399 -66.9681 21.1772 -1.38762 -15.4879 -1.93193 -0.61469 TIMING: 42616000 CPU: 1211.23, 0.00856281/step Wall: 1211.23, 0.00856281/step, 17.5633 hours remaining, 3772.585938 MB of memory in use. ENERGY: 42616000 1883.0097 10334.3490 6837.8452 88.6626 -67857.6589 -644.5744 0.0000 0.0000 22181.8529 -27176.5140 313.5114 -49358.3669 -27015.2262 310.8267 -262.8005 -240.9691 310740.1417 14.4588 14.5386 PRESSURE: 42616500 443.348 66.6978 -233.429 66.6978 -165.734 160.638 -233.429 160.638 -282.582 GPRESSURE: 42616500 375.857 0.248052 -224.489 137.382 61.4624 396.353 -418.717 239.691 -292.249 PRESSAVG: 42616500 -34.2219 -37.9544 38.8828 -37.9544 55.326 24.7912 38.8828 24.7912 20.6021 GPRESSAVG: 42616500 -34.5603 -35.5682 39.1099 -38.7406 56.6273 23.9175 40.5965 25.8982 21.1059 TIMING: 42616500 CPU: 1215.5, 0.00853629/step Wall: 1215.5, 0.0085363/step, 17.5077 hours remaining, 3772.585938 MB of memory in use. ENERGY: 42616500 1861.1595 10217.2123 6893.7722 92.9857 -67863.8638 -538.4967 0.0000 0.0000 21889.3058 -27447.9251 309.3766 -49337.2309 -27279.1448 310.6279 -1.6557 48.3570 309726.7533 13.9021 14.3910 PRESSURE: 42617000 -148.534 -144.976 48.4544 -144.976 -343.536 -464.658 48.4544 -464.658 438.819 GPRESSURE: 42617000 -62.3944 -101.795 153.109 -171.489 -300.685 -144.371 -126.148 -191.489 326.6 PRESSAVG: 42617000 17.183 -62.6966 -41.1079 -62.6966 12.4921 -17.7325 -41.1079 -17.7325 10.4399 GPRESSAVG: 42617000 17.0949 -63.5456 -41.2535 -61.409 12.7805 -16.3025 -42.3409 -18.311 9.15865 TIMING: 42617000 CPU: 1219.78, 0.00855407/step Wall: 1219.78, 0.00855407/step, 17.543 hours remaining, 3772.585938 MB of memory in use. ENERGY: 42617000 1860.0506 10361.3708 6816.7223 71.2848 -67599.1896 -595.1296 0.0000 0.0000 22095.3477 -26989.5430 312.2887 -49084.8907 -26811.2102 310.3992 -17.7504 -12.1599 311649.0689 13.3716 13.0113 PRESSURE: 42617500 -214.312 -163.614 172.988 -163.614 -246.29 -218.932 172.988 -218.932 650.041 GPRESSURE: 42617500 -258.931 -175.563 218.339 -161.467 -118.911 -260.181 241.797 -37.2097 576.768 PRESSAVG: 42617500 -72.8732 -16.075 -68.0917 -16.075 77.9658 -67.2586 -68.0917 -67.2586 -2.28467 GPRESSAVG: 42617500 -71.7707 -15.6379 -67.8656 -16.3783 77.4962 -68.226 -66.8964 -65.7975 -3.10266 TIMING: 42617500 CPU: 1224.02, 0.0084925/step Wall: 1224.02, 0.0084925/step, 17.4155 hours remaining, 3772.585938 MB of memory in use. ENERGY: 42617500 1866.3118 10360.5836 6769.1949 82.6552 -67848.8307 -568.0310 0.0000 0.0000 22071.5108 -27266.6053 311.9518 -49338.1161 -27089.8833 311.0518 63.1463 66.3087 310861.1298 0.9360 0.8743 LDB: ============= START OF LOAD BALANCING ============== 1226 LDB: ============== END OF LOAD BALANCING =============== 1226 LDB: =============== DONE WITH MIGRATION ================ 1226 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1226.34 LDB: Largest compute 1378 load 0.040961 is 13.7% of average load 0.299328 LDB: Average compute 0.010240 is 3.4% of average load 0.299328 LDB: TIME 1226.34 LOAD: AVG 0.299328 MAX 0.325639 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.59 MB LDB: TIME 1226.34 LOAD: AVG 0.299328 MAX 0.325639 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3772.59 MB LDB: TIME 1226.35 LOAD: AVG 0.299328 MAX 0.315614 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3772.59 MB LDB: ============== END OF LOAD BALANCING =============== 1226.35 LDB: =============== DONE WITH MIGRATION ================ 1226.35 Info: useSync: 1 useProxySync: 0 PRESSURE: 42618000 -141.237 -208.167 -25.6715 -208.167 -454.921 -35.8692 -25.6715 -35.8692 291.737 GPRESSURE: 42618000 -155.429 -166.456 16.2141 -221.899 -298.714 -77.3907 77.0648 31.6715 258.824 PRESSAVG: 42618000 31.8799 2.96937 -27.8839 2.96937 -22.5506 0.239276 -27.8839 0.239276 -9.21072 GPRESSAVG: 42618000 32.5213 2.32087 -27.8143 4.83076 -21.1218 0.483006 -28.2547 0.754877 -9.04322 TIMING: 42618000 CPU: 1228.29, 0.00853435/step Wall: 1228.29, 0.00853435/step, 17.5002 hours remaining, 3772.585938 MB of memory in use. ENERGY: 42618000 1884.1131 10294.8390 6854.1287 82.7243 -67868.9003 -518.0920 0.0000 0.0000 22103.9679 -27167.2192 312.4106 -49271.1871 -27000.9575 310.3110 -101.4735 -65.1062 310584.2596 0.0395 0.7854 PRESSURE: 42618500 -249.542 -91.9146 -194.976 -91.9146 31.8502 172.062 -194.976 172.062 257.565 GPRESSURE: 42618500 -18.8795 -10.224 -81.6456 -105.412 78.8511 147.13 -221.592 64.1108 45.0601 PRESSAVG: 42618500 1.33949 -72.0958 7.59544 -72.0958 33.2488 25.0993 7.59544 25.0993 -22.2685 GPRESSAVG: 42618500 3.34625 -70.6317 6.76123 -72.4523 31.4419 24.8193 8.19112 25.5438 -22.276 TIMING: 42618500 CPU: 1232.55, 0.00851881/step Wall: 1232.55, 0.00851882/step, 17.4671 hours remaining, 3772.585938 MB of memory in use. ENERGY: 42618500 1900.1379 10333.2615 6866.4842 91.1643 -67997.3460 -568.6944 0.0000 0.0000 21890.5201 -27484.4726 309.3938 -49374.9927 -27310.9235 309.9736 13.2910 35.0106 310444.5612 4.1066 4.1707 PRESSURE: 42619000 78.9457 -210.369 -330.906 -210.369 -364.425 -190.719 -330.906 -190.719 -537.052 GPRESSURE: 42619000 -42.8494 -244.424 -495.913 -172.101 -210.549 -13.1512 -328.291 -370.232 -424.528 PRESSAVG: 42619000 23.8166 -22.7963 11.0129 -22.7963 -2.13738 124.106 11.0129 124.106 6.94259 GPRESSAVG: 42619000 24.3712 -24.0493 12.2795 -23.218 -1.81418 126.222 10.6792 123.577 5.38788 TIMING: 42619000 CPU: 1236.82, 0.00853663/step Wall: 1236.82, 0.00853663/step, 17.5025 hours remaining, 3772.585938 MB of memory in use. ENERGY: 42619000 1890.8491 10292.4107 6830.2115 81.9901 -67631.0390 -732.1511 0.0000 0.0000 21935.5676 -27332.1612 310.0305 -49267.7288 -27159.8722 309.6932 -274.1769 -225.9755 310421.3308 9.5406 9.3149 LDB: ============= START OF LOAD BALANCING ============== 1239.64 LDB: ============== END OF LOAD BALANCING =============== 1239.64 LDB: =============== DONE WITH MIGRATION ================ 1239.64 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1239.98 LDB: Largest compute 1378 load 0.042196 is 14.1% of average load 0.299167 LDB: Average compute 0.010260 is 3.4% of average load 0.299167 LDB: TIME 1239.99 LOAD: AVG 0.299167 MAX 0.32588 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.59 MB LDB: TIME 1239.99 LOAD: AVG 0.299167 MAX 0.32588 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3772.59 MB LDB: TIME 1239.99 LOAD: AVG 0.299167 MAX 0.315496 PROXIES: TOTAL 1107 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3772.59 MB LDB: ============== END OF LOAD BALANCING =============== 1239.99 LDB: =============== DONE WITH MIGRATION ================ 1240 Info: useSync: 1 useProxySync: 0 PRESSURE: 42619500 -134.986 228.365 -446.968 228.365 653.517 192.976 -446.968 192.976 -558.846 GPRESSURE: 42619500 -94.316 286.351 -328.07 345.314 510.829 260.848 -278.94 144.077 -366.999 PRESSAVG: 42619500 29.2512 -13.9788 -23.1665 -13.9788 2.99034 -1.99988 -23.1665 -1.99988 8.6465 GPRESSAVG: 42619500 28.867 -16.5439 -23.9859 -12.4569 3.39627 -1.63478 -23.264 -2.939 10.0794 TIMING: 42619500 CPU: 1241.1, 0.00856039/step Wall: 1241.1, 0.00856039/step, 17.55 hours remaining, 3772.585938 MB of memory in use. ENERGY: 42619500 1826.1740 10328.9802 6809.0966 80.6234 -67788.7198 -634.5697 0.0000 0.0000 22006.2307 -27372.1845 311.0292 -49378.4152 -27199.8022 309.2471 -13.4385 16.5046 310348.3688 13.6294 14.1142 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 168.77 -20.2626 -159.799 -20.2626 -260.686 -220.078 -159.799 -220.078 -229.652 GPRESSURE: 42620000 194.319 150.875 -11.2165 -17.1133 -193.658 13.6585 -118.37 -298.832 -301.538 PRESSAVG: 42620000 -22.4639 -24.2581 -23.576 -24.2581 23.971 38.2593 -23.576 38.2593 21.9731 GPRESSAVG: 42620000 -20.803 -22.9359 -22.8558 -24.3726 23.2674 36.3387 -21.4293 39.7261 23.3378 TIMING: 42620000 CPU: 1245.37, 0.00855283/step Wall: 1245.37, 0.00855283/step, 17.5333 hours remaining, 3778.585938 MB of memory 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 1897.9963 10392.3963 6794.5611 84.1251 -67472.1075 -881.9812 0.0000 0.0000 21994.7499 -27190.2599 310.8669 -49185.0098 -27020.1394 309.4594 -107.1893 -100.2922 310329.8617 7.8267 8.6007 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42620000 PRESSURE: 42620500 465.681 92.4464 70.8227 92.4464 200.653 356.451 70.8227 356.451 388.513 GPRESSURE: 42620500 474.851 174.71 66.6815 290.331 261.378 414.011 -77.1154 154.762 395.666 PRESSAVG: 42620500 -42.222 45.7354 -16.6256 45.7354 51.8618 -36.2035 -16.6256 -36.2035 7.98352 GPRESSAVG: 42620500 -42.4206 45.4578 -17.8001 45.8596 52.075 -35.3405 -19.0898 -35.9458 7.22789 TIMING: 42620500 CPU: 1249.65, 0.00855724/step Wall: 1249.65, 0.00855725/step, 17.5412 hours remaining, 3778.585938 MB of memory in use. ENERGY: 42620500 1827.9526 10397.4882 6796.4398 82.9549 -67895.9134 -530.9554 0.0000 0.0000 21948.0625 -27373.9708 310.2071 -49322.0333 -27195.9804 310.2882 351.6155 377.2980 309844.8600 5.8744 5.6274 LDB: ============= START OF LOAD BALANCING ============== 1253.33 LDB: ============== END OF LOAD BALANCING =============== 1253.33 LDB: =============== DONE WITH MIGRATION ================ 1253.34 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1253.68 LDB: Largest compute 2961 load 0.041018 is 13.7% of average load 0.299901 LDB: Average compute 0.010294 is 3.4% of average load 0.299901 LDB: TIME 1253.68 LOAD: AVG 0.299901 MAX 0.330502 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.59 MB LDB: TIME 1253.68 LOAD: AVG 0.299901 MAX 0.330502 PROXIES: TOTAL 1107 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3778.59 MB LDB: TIME 1253.69 LOAD: AVG 0.299901 MAX 0.316343 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3778.59 MB LDB: ============== END OF LOAD BALANCING =============== 1253.69 LDB: =============== DONE WITH MIGRATION ================ 1253.69 Info: useSync: 1 useProxySync: 0 PRESSURE: 42621000 -18.9189 -208.645 -278.733 -208.645 -364.561 -27.861 -278.733 -27.861 135.755 GPRESSURE: 42621000 115.024 -89.4015 -322.581 -164.751 -326.989 27.0767 -442.271 -96.0743 29.1802 PRESSAVG: 42621000 1.82599 8.89043 -41.6619 8.89043 22.2794 -36.0212 -41.6619 -36.0212 25.8216 GPRESSAVG: 42621000 -0.0460538 7.39061 -42.9807 9.51526 22.6891 -37.0303 -39.9613 -33.1558 26.3952 TIMING: 42621000 CPU: 1253.92, 0.00854247/step Wall: 1253.92, 0.00854247/step, 17.5097 hours remaining, 3778.585938 MB of memory in use. ENERGY: 42621000 1931.4174 10300.8628 6821.2986 80.8734 -67792.6722 -697.8139 0.0000 0.0000 21838.2361 -27517.7978 308.6548 -49356.0339 -27349.2562 309.3299 -82.5751 -60.9284 311664.2954 16.6423 16.3461 PRESSURE: 42621500 263.49 -99.1308 -30.9795 -99.1308 -187.633 -121.715 -30.9795 -121.715 -10.9048 GPRESSURE: 42621500 304.585 -167.845 7.85979 -95.0666 -36.0895 -144.759 -131.216 148.058 -82.1764 PRESSAVG: 42621500 -81.781 2.98082 -47.5957 2.98082 25.9754 -32.0007 -47.5957 -32.0007 7.14342 GPRESSAVG: 42621500 -80.6552 3.70465 -48.9101 1.51452 24.5919 -32.1421 -47.8246 -33.1259 5.37352 TIMING: 42621500 CPU: 1258.16, 0.00847016/step Wall: 1258.16, 0.00847016/step, 17.3603 hours remaining, 3778.585938 MB of memory in use. ENERGY: 42621500 1858.7253 10411.8147 6799.6433 90.7502 -68010.4566 -594.7632 0.0000 0.0000 21786.8286 -27657.4577 307.9282 -49444.2863 -27488.9708 309.6920 21.6508 62.1062 310390.6072 -16.2208 -16.8966 PRESSURE: 42622000 -7.30784 242.876 57.0005 242.876 -82.1084 -132.808 57.0005 -132.808 -23.0002 GPRESSURE: 42622000 -64.3828 320.751 115.921 234.224 113.827 -141.949 -2.32788 -138.322 -47.2379 PRESSAVG: 42622000 29.6256 -72.8428 2.5611 -72.8428 20.842 0.570766 2.5611 0.570766 5.15726 GPRESSAVG: 42622000 28.7035 -72.031 1.93949 -74.1907 20.7823 2.46083 1.79828 0.802698 6.06445 TIMING: 42622000 CPU: 1262.45, 0.00857658/step Wall: 1262.45, 0.00857658/step, 17.5772 hours remaining, 3778.585938 MB of memory in use. ENERGY: 42622000 1919.7381 10266.8513 6867.0244 92.2099 -67935.0143 -583.2475 0.0000 0.0000 22080.7872 -27291.6510 312.0830 -49372.4381 -27118.4396 309.1999 -37.4721 0.7355 310033.0510 18.5416 18.5168 LDB: ============= START OF LOAD BALANCING ============== 1266.97 LDB: ============== END OF LOAD BALANCING =============== 1266.97 LDB: =============== DONE WITH MIGRATION ================ 1266.97 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1267.31 LDB: Largest compute 1378 load 0.039829 is 13.4% of average load 0.298219 LDB: Average compute 0.010237 is 3.4% of average load 0.298219 LDB: TIME 1267.32 LOAD: AVG 0.298219 MAX 0.331977 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.59 MB LDB: TIME 1267.32 LOAD: AVG 0.298219 MAX 0.331977 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3778.59 MB LDB: TIME 1267.32 LOAD: AVG 0.298219 MAX 0.31432 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3778.59 MB LDB: ============== END OF LOAD BALANCING =============== 1267.32 LDB: =============== DONE WITH MIGRATION ================ 1267.33 Info: useSync: 1 useProxySync: 0 PRESSURE: 42622500 266.914 -9.97589 50.0373 -9.97589 -5.53537 477.783 50.0373 477.783 617.092 GPRESSURE: 42622500 247.131 -18.0212 -55.5892 -137.504 175.007 446.403 38.7696 471.614 526.86 PRESSAVG: 42622500 16.1061 12.5034 -45.0595 12.5034 -20.9348 6.38462 -45.0595 6.38462 34.4578 GPRESSAVG: 42622500 18.4844 11.134 -45.148 13.8237 -20.9276 6.48639 -44.4167 8.7967 33.0902 TIMING: 42622500 CPU: 1266.71, 0.00852825/step Wall: 1266.71, 0.00852825/step, 17.477 hours remaining, 3778.585938 MB of memory in use. ENERGY: 42622500 1837.6420 10240.7234 6747.4334 74.7598 -67585.1213 -628.2704 0.0000 0.0000 21883.8484 -27428.9846 309.2995 -49312.8330 -27251.3563 309.3560 292.8234 316.3325 312421.6571 9.8764 10.2157 PRESSURE: 42623000 217.622 -198.894 -226.178 -198.894 -594.761 -59.9804 -226.178 -59.9804 91.1531 GPRESSURE: 42623000 292.239 -157.491 -345.475 -57.1069 -418.542 61.8071 -200.582 -66.2493 -109.428 PRESSAVG: 42623000 -12.9442 51.2514 12.59 51.2514 -69.3277 -34.6353 12.59 -34.6353 -6.92042 GPRESSAVG: 42623000 -12.1846 52.7833 11.677 51.5915 -67.5929 -33.7116 12.3091 -34.9452 -5.44574 TIMING: 42623000 CPU: 1270.96, 0.00849838/step Wall: 1270.96, 0.00849838/step, 17.4146 hours remaining, 3778.585938 MB of memory in use. ENERGY: 42623000 1930.0360 10211.0532 6844.7322 82.8355 -67641.2989 -662.9350 0.0000 0.0000 21840.4922 -27395.0850 308.6867 -49235.5771 -27223.8822 309.2013 -95.3287 -78.5770 312191.4564 -29.7308 -28.4078 PRESSURE: 42623500 -191.986 -43.1181 216.868 -43.1181 486.274 -69.048 216.868 -69.048 -110.527 GPRESSURE: 42623500 -132.243 -107.81 243.927 -96.6039 589.28 -32.1904 452.938 -204.785 -174.216 PRESSAVG: 42623500 -30.5313 -17.3521 12.6511 -17.3521 42.1862 63.8229 12.6511 63.8229 -20.2346 GPRESSAVG: 42623500 -30.4953 -18.7374 15.3173 -18.432 42.0135 66.1092 13.5729 62.3379 -21.538 TIMING: 42623500 CPU: 1275.2, 0.00847109/step Wall: 1275.2, 0.00847109/step, 17.3575 hours remaining, 3778.585938 MB of memory in use. ENERGY: 42623500 1895.0219 10390.9669 6831.2611 76.3961 -67703.2006 -493.3887 0.0000 0.0000 21841.8766 -27161.0666 308.7063 -49002.9432 -26986.3718 310.7390 61.2538 94.2735 312097.7612 -2.8599 -3.3399 LDB: ============= START OF LOAD BALANCING ============== 1280.56 LDB: ============== END OF LOAD BALANCING =============== 1280.56 LDB: =============== DONE WITH MIGRATION ================ 1280.56 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1280.9 LDB: Largest compute 130 load 0.039881 is 13.4% of average load 0.298317 LDB: Average compute 0.010261 is 3.4% of average load 0.298317 LDB: TIME 1280.9 LOAD: AVG 0.298317 MAX 0.322811 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.59 MB LDB: TIME 1280.91 LOAD: AVG 0.298317 MAX 0.322811 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3778.59 MB LDB: TIME 1280.91 LOAD: AVG 0.298317 MAX 0.314556 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3778.59 MB LDB: ============== END OF LOAD BALANCING =============== 1280.91 LDB: =============== DONE WITH MIGRATION ================ 1280.91 Info: useSync: 1 useProxySync: 0 PRESSURE: 42624000 449.947 228.852 117.298 228.852 166.887 174.185 117.298 174.185 325.454 GPRESSURE: 42624000 561.883 11.0583 30.7815 187.082 14.2778 131.657 -148.632 6.20189 421.638 PRESSAVG: 42624000 -43.0838 -0.196566 -13.2737 -0.196566 66.2819 -18.1749 -13.2737 -18.1749 24.8339 GPRESSAVG: 42624000 -44.2419 -0.296334 -12.8848 -1.49347 63.5796 -17.7317 -10.8683 -17.213 26.8596 TIMING: 42624000 CPU: 1279.45, 0.00851243/step Wall: 1279.45, 0.00851243/step, 17.441 hours remaining, 3778.585938 MB of memory in use. ENERGY: 42624000 1819.8563 10275.4946 6848.4613 84.6417 -67789.3668 -692.2164 0.0000 0.0000 21965.1206 -27488.0086 310.4482 -49453.1293 -27314.6332 310.3175 314.0962 332.5996 310853.0396 16.0107 15.3991 PRESSURE: 42624500 379.476 -29.1778 -35.8755 -29.1778 -0.132683 127.213 -35.8755 127.213 -5.88572 GPRESSURE: 42624500 445.96 12.4991 192.796 81.1306 -36.6978 34.2434 -10.9021 94.9056 61.512 PRESSAVG: 42624500 -8.7798 -7.8035 5.36426 -7.8035 42.8002 -3.29293 5.36426 -3.29293 -23.3668 GPRESSAVG: 42624500 -8.51184 -5.71188 5.32605 -6.92339 43.4371 -2.17459 4.79346 -1.53622 -22.8919 TIMING: 42624500 CPU: 1283.7, 0.00850371/step Wall: 1283.7, 0.00850371/step, 17.422 hours remaining, 3778.585938 MB of memory in use. ENERGY: 42624500 1885.1715 10238.9657 6834.3012 77.9469 -67879.7273 -598.3388 0.0000 0.0000 22070.8206 -27370.8601 311.9421 -49441.6808 -27205.8371 309.4308 124.4860 156.9248 309902.4652 3.5512 4.0111 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 -768.73 -6.45972 -35.9724 -6.45972 -563.042 397.312 -35.9724 397.312 280.21 GPRESSURE: 42625000 -642.18 36.3323 -73.0886 59.5904 -467.129 171.85 -28.3757 216.235 67.1322 PRESSAVG: 42625000 -78.5537 -65.6099 58.0495 -65.6099 72.339 -17.6415 58.0495 -17.6415 -45.7605 GPRESSAVG: 42625000 -77.6133 -69.8737 58.57 -64.6405 73.6161 -16.9162 57.1037 -18.2033 -44.5585 TIMING: 42625000 CPU: 1287.97, 0.00852148/step Wall: 1287.97, 0.00852148/step, 17.4572 hours remaining, 3784.585938 MB of memory 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 1811.6812 10290.4021 6822.3751 88.2212 -67441.6199 -925.8066 0.0000 0.0000 21887.7604 -27466.9864 309.3548 -49354.7468 -27305.4223 309.7513 -350.5204 -347.3922 311481.6285 -17.3251 -16.1852 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42625000 PRESSURE: 42625500 279.783 464.597 -152.074 464.597 271.71 108.127 -152.074 108.127 75.8478 GPRESSURE: 42625500 443.87 392.877 -174.196 431.403 160.295 -74.0459 56.896 149.64 15.7226 PRESSAVG: 42625500 4.67456 -33.8652 -26.499 -33.8652 69.6083 32.8043 -26.499 32.8043 1.66601 GPRESSAVG: 42625500 3.32209 -31.6339 -25.0503 -34.8171 68.5646 32.608 -26.7333 32.623 2.08519 TIMING: 42625500 CPU: 1292.21, 0.00848988/step Wall: 1292.21, 0.00848988/step, 17.3913 hours remaining, 3784.585938 MB of memory in use. ENERGY: 42625500 1877.2571 10346.7557 6829.7872 93.3692 -67936.6238 -474.9919 0.0000 0.0000 21693.4015 -27571.0450 306.6078 -49264.4465 -27407.9589 308.1450 209.1134 206.6291 310361.5827 25.3163 24.6573 LDB: ============= START OF LOAD BALANCING ============== 1294.18 LDB: ============== END OF LOAD BALANCING =============== 1294.18 LDB: =============== DONE WITH MIGRATION ================ 1294.18 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1294.52 LDB: Largest compute 98 load 0.039349 is 13.1% of average load 0.299898 LDB: Average compute 0.010267 is 3.4% of average load 0.299898 LDB: TIME 1294.53 LOAD: AVG 0.299898 MAX 0.323266 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.59 MB LDB: TIME 1294.53 LOAD: AVG 0.299898 MAX 0.323266 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3784.59 MB LDB: TIME 1294.53 LOAD: AVG 0.299898 MAX 0.316308 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3784.59 MB LDB: ============== END OF LOAD BALANCING =============== 1294.53 LDB: =============== DONE WITH MIGRATION ================ 1294.54 Info: useSync: 1 useProxySync: 0 PRESSURE: 42626000 -34.724 -42.7445 49.379 -42.7445 64.2886 -133.388 49.379 -133.388 103.579 GPRESSURE: 42626000 -104.896 -155.891 76.13 -92.4655 135.904 -160.642 276.466 31.7363 164.298 PRESSAVG: 42626000 25.9237 -51.8019 -5.31589 -51.8019 -17.9202 -47.2151 -5.31589 -47.2151 35.1948 GPRESSAVG: 42626000 25.7302 -52.2941 -7.22365 -50.191 -17.35 -48.4222 -5.60296 -48.8262 33.9643 TIMING: 42626000 CPU: 1296.49, 0.00856503/step Wall: 1296.49, 0.00856503/step, 17.544 hours remaining, 3784.585938 MB of memory in use. ENERGY: 42626000 1957.3130 10289.8798 6848.5313 95.0620 -67703.1495 -684.7201 0.0000 0.0000 21993.4299 -27203.6536 310.8483 -49197.0835 -27038.1836 309.3719 44.3814 65.1021 310119.4113 14.3994 14.1148 PRESSURE: 42626500 -24.0241 -74.1252 -173.126 -74.1252 -35.1493 -86.0151 -173.126 -86.0151 -153.496 GPRESSURE: 42626500 -50.6858 -193.144 -194.829 -25.1443 5.9249 22.708 -85.401 -85.4075 -77.8626 PRESSAVG: 42626500 -31.9635 -54.6915 -4.09656 -54.6915 21.3763 53.791 -4.09656 53.791 -18.9087 GPRESSAVG: 42626500 -32.7528 -54.0155 -4.06568 -54.9859 19.4305 52.199 -5.3701 51.8555 -17.5972 TIMING: 42626500 CPU: 1300.75, 0.00851915/step Wall: 1300.75, 0.00851915/step, 17.4489 hours remaining, 3784.585938 MB of memory in use. ENERGY: 42626500 1878.3495 10348.0505 6817.7322 85.4802 -67611.4711 -628.5767 0.0000 0.0000 21939.0159 -27171.4195 310.0792 -49110.4355 -27004.0852 310.3085 -70.8900 -40.8745 311410.8239 -9.8320 -10.3065 PRESSURE: 42627000 -930.695 -556.37 56.5479 -556.37 391.445 -224.618 56.5479 -224.618 107.68 GPRESSURE: 42627000 -757.496 -492.462 65.4421 -697.85 261.614 -313.626 -20.7058 -339.698 157.008 PRESSAVG: 42627000 -95.8708 -65.8569 -43.3554 -65.8569 67.0907 6.44714 -43.3554 6.44714 -4.4322 GPRESSAVG: 42627000 -95.4797 -66.2048 -40.8981 -65.1761 66.8204 5.80752 -45.7663 4.25347 -5.19953 TIMING: 42627000 CPU: 1304.99, 0.00848245/step Wall: 1304.99, 0.00848245/step, 17.3725 hours remaining, 3784.585938 MB of memory in use. ENERGY: 42627000 1897.5861 10467.2686 6758.4078 75.7612 -67612.6036 -670.0583 0.0000 0.0000 21947.6442 -27135.9941 310.2012 -49083.6383 -26975.6987 310.4269 -143.8567 -112.9582 311095.3518 -11.0708 -11.2863 LDB: ============= START OF LOAD BALANCING ============== 1307.83 LDB: ============== END OF LOAD BALANCING =============== 1307.83 LDB: =============== DONE WITH MIGRATION ================ 1307.83 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1308.17 LDB: Largest compute 167 load 0.038141 is 12.8% of average load 0.297236 LDB: Average compute 0.010232 is 3.4% of average load 0.297236 LDB: TIME 1308.17 LOAD: AVG 0.297236 MAX 0.326687 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.59 MB LDB: TIME 1308.18 LOAD: AVG 0.297236 MAX 0.326687 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3784.59 MB LDB: TIME 1308.18 LOAD: AVG 0.297236 MAX 0.313569 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3784.59 MB LDB: ============== END OF LOAD BALANCING =============== 1308.18 LDB: =============== DONE WITH MIGRATION ================ 1308.18 Info: useSync: 1 useProxySync: 0 PRESSURE: 42627500 228.274 -206.888 -256.717 -206.888 471.901 38.5567 -256.717 38.5567 -117.78 GPRESSURE: 42627500 218.699 -161.988 -213.591 -220.795 476.214 73.5931 -296.843 -8.50727 -19.5506 PRESSAVG: 42627500 -31.9632 -125.742 34.2957 -125.742 2.73137 25.004 34.2957 25.004 16.7552 GPRESSAVG: 42627500 -32.2673 -123.715 33.762 -125.901 1.38774 26.4954 35.7222 24.8431 16.4223 TIMING: 42627500 CPU: 1309.29, 0.00859943/step Wall: 1309.29, 0.00859943/step, 17.6109 hours remaining, 3784.585938 MB of memory in use. ENERGY: 42627500 1856.1805 10356.7277 6808.4027 89.2290 -67850.9981 -466.3595 0.0000 0.0000 21958.3548 -27248.4629 310.3525 -49206.8178 -27078.6561 311.0146 194.1317 225.1207 311769.8913 -4.1589 -4.8191 PRESSURE: 42628000 -595.491 -7.45169 -29.7444 -7.45169 -526.951 152.233 -29.7444 152.233 -868.951 GPRESSURE: 42628000 -585.491 -176.688 45.4478 -130.475 -441.795 -25.6856 -125.127 141.16 -866.023 PRESSAVG: 42628000 -67.9675 -69.6458 21.3029 -69.6458 55.9432 -2.36215 21.3029 -2.36215 -25.0425 GPRESSAVG: 42628000 -67.5863 -69.0091 19.7689 -68.6059 55.8939 -3.25465 22.3801 -2.65373 -26.2727 TIMING: 42628000 CPU: 1313.54, 0.00849027/step Wall: 1313.54, 0.00849027/step, 17.3862 hours remaining, 3784.585938 MB of memory in use. ENERGY: 42628000 1871.1824 10366.6818 6799.2514 96.6385 -67721.8066 -675.1495 0.0000 0.0000 22097.6924 -27165.5095 312.3219 -49263.2019 -26992.8841 310.2414 -663.7977 -631.1030 311572.8563 -12.3556 -12.6550 PRESSURE: 42628500 -59.5872 -172.794 242.258 -172.794 188.276 -50.0931 242.258 -50.0931 680.773 GPRESSURE: 42628500 107.545 -238.232 434.903 102.282 158.925 56.8339 136.782 36.4603 587.214 PRESSAVG: 42628500 -72.8248 -24.8008 44.5604 -24.8008 68.4154 16.8899 44.5604 16.8899 2.53403 GPRESSAVG: 42628500 -72.5775 -25.5107 45.755 -25.8624 69.2679 14.68 46.1776 17.4808 0.770292 TIMING: 42628500 CPU: 1317.78, 0.00848248/step Wall: 1317.78, 0.00848248/step, 17.3691 hours remaining, 3784.585938 MB of memory in use. ENERGY: 42628500 1838.3083 10260.5319 6794.2046 81.3762 -68142.4180 -297.4645 0.0000 0.0000 21997.5206 -27467.9410 310.9061 -49465.4615 -27285.3220 309.8286 269.8205 284.5613 311128.5067 -0.6251 -0.8464 LDB: ============= START OF LOAD BALANCING ============== 1321.47 LDB: ============== END OF LOAD BALANCING =============== 1321.47 LDB: =============== DONE WITH MIGRATION ================ 1321.47 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1321.82 LDB: Largest compute 89 load 0.039603 is 13.3% of average load 0.298716 LDB: Average compute 0.010275 is 3.4% of average load 0.298716 LDB: TIME 1321.82 LOAD: AVG 0.298716 MAX 0.335402 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.59 MB LDB: TIME 1321.82 LOAD: AVG 0.298716 MAX 0.335402 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3784.59 MB LDB: TIME 1321.83 LOAD: AVG 0.298716 MAX 0.315089 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3784.59 MB LDB: ============== END OF LOAD BALANCING =============== 1321.83 LDB: =============== DONE WITH MIGRATION ================ 1321.83 Info: useSync: 1 useProxySync: 0 PRESSURE: 42629000 48.558 196.936 124.623 196.936 572.924 -144.419 124.623 -144.419 574.935 GPRESSURE: 42629000 196.068 63.2402 97.2957 150.783 507.289 -277.29 139.752 -50.5986 565.764 PRESSAVG: 42629000 -40.3989 77.8277 3.42823 77.8277 118.287 -54.514 3.42823 -54.514 0.988664 GPRESSAVG: 42629000 -38.488 75.5668 2.73135 76.5632 118.345 -54.7305 3.31123 -55.0656 0.996115 TIMING: 42629000 CPU: 1322.07, 0.00857341/step Wall: 1322.07, 0.00857341/step, 17.5541 hours remaining, 3784.585938 MB of memory in use. ENERGY: 42629000 1832.9111 10280.3504 6801.2649 71.0191 -67926.6228 -598.5019 0.0000 0.0000 21899.1606 -27640.4186 309.5159 -49539.5792 -27464.3257 308.7457 398.8057 423.0404 309746.1164 26.2924 26.9510 PRESSURE: 42629500 -85.3031 -28.0799 188.374 -28.0799 -123.474 -59.9259 188.374 -59.9259 773.611 GPRESSURE: 42629500 -78.0447 35.9708 477.157 -3.17053 -61.9712 -71.75 212.353 -56.6091 762.877 PRESSAVG: 42629500 -85.5157 9.1736 35.8411 9.1736 66.6465 -22.7083 35.8411 -22.7083 -9.88238 GPRESSAVG: 42629500 -86.4619 10.1865 36.6337 9.82829 65.7479 -26.1623 34.0521 -21.8149 -8.08431 TIMING: 42629500 CPU: 1326.3, 0.00847637/step Wall: 1326.3, 0.00847637/step, 17.3542 hours remaining, 3784.585938 MB of memory in use. ENERGY: 42629500 1927.3717 10426.8022 6775.5475 85.8137 -67971.8609 -541.9047 0.0000 0.0000 22143.3838 -27154.8466 312.9677 -49298.2305 -26986.8212 309.3745 188.2779 207.6204 309926.3543 -9.5839 -9.5995 WRITING COORDINATES TO DCD FILE AT STEP 42630000 WRITING COORDINATES TO RESTART FILE AT STEP 42630000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42630000 659.759 111.212 -106.234 111.212 344.661 48.6713 -106.234 48.6713 43.8944 GPRESSURE: 42630000 583.233 45.5426 -205.297 14.5207 443.141 50.8207 79.3019 224.372 25.8726 PRESSAVG: 42630000 -51.0205 -32.6751 27.6585 -32.6751 78.5644 -58.6367 27.6585 -58.6367 15.536 GPRESSAVG: 42630000 -49.826 -32.8412 26.3073 -32.6887 78.4144 -57.4649 27.6275 -58.1706 15.4056 TIMING: 42630000 CPU: 1330.56, 0.00851505/step Wall: 1330.56, 0.00851505/step, 17.4322 hours remaining, 3784.585938 MB of memory 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 1863.7005 10363.8557 6795.2524 84.5570 -67868.1373 -502.4126 0.0000 0.0000 21954.9826 -27308.2016 310.3049 -49263.1842 -27133.0772 310.8667 349.4383 350.7489 310666.9352 14.3600 14.6647 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42630000 WRITING VELOCITIES TO RESTART FILE AT STEP 42630000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1335.1 LDB: ============== END OF LOAD BALANCING =============== 1335.1 LDB: =============== DONE WITH MIGRATION ================ 1335.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1335.44 LDB: Largest compute 155 load 0.038593 is 12.9% of average load 0.298995 LDB: Average compute 0.010291 is 3.4% of average load 0.298995 LDB: TIME 1335.45 LOAD: AVG 0.298995 MAX 0.327939 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.59 MB LDB: TIME 1335.45 LOAD: AVG 0.298995 MAX 0.327939 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3784.59 MB LDB: TIME 1335.45 LOAD: AVG 0.298995 MAX 0.315317 PROXIES: TOTAL 1107 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3784.59 MB LDB: ============== END OF LOAD BALANCING =============== 1335.45 LDB: =============== DONE WITH MIGRATION ================ 1335.46 Info: useSync: 1 useProxySync: 0 PRESSURE: 42630500 -282.919 634.299 15.5728 634.299 -446.739 227.473 15.5728 227.473 10.6548 GPRESSURE: 42630500 -272.311 389.183 106.83 468.479 -364.809 272.256 125.277 117.192 -20.674 PRESSAVG: 42630500 23.1917 19.4504 -25.0512 19.4504 17.1568 27.9018 -25.0512 27.9018 17.4554 GPRESSAVG: 42630500 23.9064 20.616 -24.6569 19.8216 16.7983 28.6603 -25.8631 27.6949 16.553 TIMING: 42630500 CPU: 1334.84, 0.00855945/step Wall: 1334.84, 0.00855945/step, 17.5219 hours remaining, 3784.585938 MB of memory in use. ENERGY: 42630500 1875.5846 10279.8782 6808.5773 89.6079 -67734.8330 -577.8865 0.0000 0.0000 22066.4451 -27192.6264 311.8802 -49259.0715 -27025.4584 310.7256 -239.6675 -219.2647 310857.9265 19.2680 19.0859 PRESSURE: 42631000 -287.369 -261.314 501.097 -261.314 135.83 163.302 501.097 163.302 72.8643 GPRESSURE: 42631000 -244.488 -294.838 360.223 -481.394 254.748 212.656 340.851 172.959 12.0014 PRESSAVG: 42631000 -63.0234 18.2986 -10.3065 18.2986 65.3468 20.7802 -10.3065 20.7802 0.00826401 GPRESSAVG: 42631000 -64.3894 17.8445 -10.2336 17.2578 66.9658 19.8066 -11.1264 21.6187 -0.45761 TIMING: 42631000 CPU: 1339.11, 0.00853614/step Wall: 1339.11, 0.00853614/step, 17.473 hours remaining, 3784.585938 MB of memory in use. ENERGY: 42631000 1833.9234 10378.8806 6784.1211 82.5647 -67497.2870 -624.3419 0.0000 0.0000 21869.1532 -27172.9859 309.0918 -49042.1391 -26999.3200 310.5267 -26.2250 7.4204 310994.8075 0.7772 0.7062 PRESSURE: 42631500 433.095 -21.9153 92.3419 -21.9153 -536.958 -188.014 92.3419 -188.014 157.473 GPRESSURE: 42631500 347.216 94.5177 152.018 17.9619 -379.32 -200.465 68.4087 -147.756 166.528 PRESSAVG: 42631500 -62.7518 -58.5823 1.37023 -58.5823 12.0022 32.0706 1.37023 32.0706 24.9215 GPRESSAVG: 42631500 -62.7598 -58.2974 2.39573 -55.6711 12.1883 32.118 -1.19288 30.1429 26.3644 TIMING: 42631500 CPU: 1343.35, 0.00847466/step Wall: 1343.35, 0.00847466/step, 17.346 hours remaining, 3784.585938 MB of memory in use. ENERGY: 42631500 1837.8202 10285.8183 6761.7189 75.3049 -67775.0627 -482.7618 0.0000 0.0000 21838.5001 -27458.6620 308.6585 -49297.1621 -27290.5536 308.9820 17.8698 44.8080 312759.2454 -8.6094 -8.0691 LDB: ============= START OF LOAD BALANCING ============== 1348.68 LDB: ============== END OF LOAD BALANCING =============== 1348.68 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1348.69 LDB: ============= START OF LOAD BALANCING ============== 1349.02 LDB: Largest compute 130 load 0.039798 is 13.4% of average load 0.298102 LDB: Average compute 0.010233 is 3.4% of average load 0.298102 LDB: TIME 1349.03 LOAD: AVG 0.298102 MAX 0.321208 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.59 MB LDB: TIME 1349.03 LOAD: AVG 0.298102 MAX 0.321208 PROXIES: TOTAL 1107 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3784.59 MB LDB: TIME 1349.03 LOAD: AVG 0.298102 MAX 0.314411 PROXIES: TOTAL 1107 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3784.59 MB LDB: ============== END OF LOAD BALANCING =============== 1349.03 LDB: =============== DONE WITH MIGRATION ================ 1349.04 Info: useSync: 1 useProxySync: 0 PRESSURE: 42632000 -304.291 210.214 -163.939 210.214 -240.593 251.599 -163.939 251.599 -543.389 GPRESSURE: 42632000 -332.361 171.771 -243.218 227.998 -244.679 199.291 -188.698 95.9497 -412.812 PRESSAVG: 42632000 -29.963 -9.60069 13.7252 -9.60069 -11.3678 -21.3894 13.7252 -21.3894 19.9734 GPRESSAVG: 42632000 -30.9627 -9.09018 14.1998 -9.79731 -11.2008 -21.969 14.9148 -20.3615 23.2194 TIMING: 42632000 CPU: 1347.58, 0.00845599/step Wall: 1347.58, 0.00845599/step, 17.3066 hours remaining, 3784.585938 MB of memory in use. ENERGY: 42632000 1901.0263 10317.1237 6814.4721 92.0014 -67964.2756 -483.1656 0.0000 0.0000 21909.4187 -27413.3990 309.6609 -49322.8177 -27253.5232 309.0312 -362.7574 -329.9508 310332.5605 -7.1192 -6.3147 PRESSURE: 42632500 -441.008 -313.117 61.2977 -313.117 735.645 168.97 61.2977 168.97 818.6 GPRESSURE: 42632500 -236.705 -324.451 52.0478 -240.64 703.042 2.73143 213.661 103.52 721.248 PRESSAVG: 42632500 15.5365 -33.2578 17.3058 -33.2578 21.584 -50.9646 17.3058 -50.9646 -5.98239 GPRESSAVG: 42632500 17.2819 -31.9885 15.6338 -34.9868 21.7674 -51.257 16.2686 -49.7483 -7.06412 TIMING: 42632500 CPU: 1351.85, 0.00855606/step Wall: 1351.85, 0.00855606/step, 17.5102 hours remaining, 3784.585938 MB of memory in use. ENERGY: 42632500 1836.2257 10342.1833 6830.1729 84.1411 -68048.2817 -487.6413 0.0000 0.0000 21746.5066 -27696.6934 307.3583 -49443.2000 -27525.7644 308.2354 371.0789 395.8618 309769.2473 10.3794 10.6617 PRESSURE: 42633000 179.336 171.182 -323.168 171.182 372.179 -200.854 -323.168 -200.854 -246.486 GPRESSURE: 42633000 377.157 139.944 -379.438 47.8981 162.16 -207.898 -163.496 -183.813 -230.926 PRESSAVG: 42633000 -65.4661 -38.569 38.8556 -38.569 85.865 -7.99876 38.8556 -7.99876 -49.3815 GPRESSAVG: 42633000 -67.4446 -40.0453 38.9361 -37.6183 85.3351 -6.68693 40.0509 -9.13041 -48.5416 TIMING: 42633000 CPU: 1356.14, 0.0085828/step Wall: 1356.14, 0.0085828/step, 17.5637 hours remaining, 3784.585938 MB of memory in use. ENERGY: 42633000 1846.3807 10311.6913 6810.5353 87.6615 -67843.7682 -472.6253 0.0000 0.0000 21837.4936 -27422.6311 308.6443 -49260.1247 -27252.8093 308.9274 101.6763 102.7971 311050.3637 -9.6609 -10.2170 PRESSURE: 42633500 -21.3811 152.051 -224.662 152.051 -204.093 204.443 -224.662 204.443 25.7673 GPRESSURE: 42633500 12.5087 85.1618 -420.866 -10.151 -341.35 68.0362 -236.849 406.873 97.9502 PRESSAVG: 42633500 -44.9271 -90.9575 -12.7733 -90.9575 67.0064 26.8313 -12.7733 26.8313 28.8594 GPRESSAVG: 42633500 -44.3941 -89.5893 -15.2874 -91.0136 65.7429 27.912 -12.5509 26.8288 29.985 TIMING: 42633500 CPU: 1360.43, 0.00857648/step Wall: 1360.43, 0.00857648/step, 17.5496 hours remaining, 3784.585938 MB of memory in use. ENERGY: 42633500 1833.3468 10389.9042 6785.3527 89.2427 -67692.9621 -602.7840 0.0000 0.0000 21865.4949 -27332.4047 309.0401 -49197.8996 -27156.9827 310.2931 -66.5690 -76.9635 311051.4360 16.9796 17.1112 LDB: ============= START OF LOAD BALANCING ============== 1362.41 LDB: ============== END OF LOAD BALANCING =============== 1362.41 LDB: =============== DONE WITH MIGRATION ================ 1362.41 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1362.76 LDB: Largest compute 89 load 0.039740 is 13.3% of average load 0.299374 LDB: Average compute 0.010284 is 3.4% of average load 0.299374 LDB: TIME 1362.76 LOAD: AVG 0.299374 MAX 0.334074 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.59 MB LDB: TIME 1362.76 LOAD: AVG 0.299374 MAX 0.334074 PROXIES: TOTAL 1107 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3784.59 MB LDB: TIME 1362.77 LOAD: AVG 0.299374 MAX 0.315738 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3784.59 MB LDB: ============== END OF LOAD BALANCING =============== 1362.77 LDB: =============== DONE WITH MIGRATION ================ 1362.77 Info: useSync: 1 useProxySync: 0 PRESSURE: 42634000 -363.064 -86.8701 -77.6229 -86.8701 258.232 -2.48229 -77.6229 -2.48229 68.1184 GPRESSURE: 42634000 -143.252 -85.4609 15.2476 180.113 197.222 64.8442 -57.2124 -206.707 42.22 PRESSAVG: 42634000 46.491 2.75495 1.81225 2.75495 2.19858 -29.7355 1.81225 -29.7355 20.805 GPRESSAVG: 42634000 46.616 0.597233 4.43052 1.41981 2.87685 -30.1042 2.02182 -30.6812 21.4195 TIMING: 42634000 CPU: 1364.71, 0.00854458/step Wall: 1364.71, 0.00854458/step, 17.4832 hours remaining, 3784.585938 MB of memory in use. ENERGY: 42634000 1893.5099 10267.4690 6824.2904 81.1481 -67884.4266 -375.8100 0.0000 0.0000 21888.9309 -27304.8882 309.3713 -49193.8191 -27141.4222 309.6970 -12.2380 32.0634 311242.9845 23.1649 23.6374 PRESSURE: 42634500 -431.417 -71.9593 614.008 -71.9593 438.885 212.874 614.008 212.874 -662.813 GPRESSURE: 42634500 -316.483 -67.9595 519.314 84.0609 342.835 34.1847 358.008 -45.1311 -633.939 PRESSAVG: 42634500 -42.575 -105.204 -9.16702 -105.204 8.89544 -47.5704 -9.16702 -47.5704 24.9123 GPRESSAVG: 42634500 -40.4428 -107.074 -11.4359 -104.758 10.33 -45.8118 -9.86695 -46.6067 24.787 TIMING: 42634500 CPU: 1368.95, 0.00849286/step Wall: 1368.95, 0.00849285/step, 17.3761 hours remaining, 3784.585938 MB of memory in use. ENERGY: 42634500 1822.8183 10331.3215 6807.6298 83.9265 -67877.5002 -548.0422 0.0000 0.0000 21755.5477 -27624.2986 307.4861 -49379.8463 -27464.6572 308.3222 -218.4482 -202.5289 311091.2157 -2.9224 -1.7753 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 -430.366 21.9453 60.1356 21.9453 -404.404 38.5532 60.1356 38.5532 -18.8125 GPRESSURE: 42635000 -311.543 -126.843 66.2169 -25.5761 -311.475 31.7761 28.9504 242.923 -151.577 PRESSAVG: 42635000 -85.6983 -34.6057 28.0046 -34.6057 131.739 10.4741 28.0046 10.4741 27.3173 GPRESSAVG: 42635000 -85.3043 -32.6607 27.195 -36.5228 134.167 10.8024 26.7308 12.8028 27.1996 TIMING: 42635000 CPU: 1373.24, 0.00857848/step Wall: 1373.24, 0.00857848/step, 17.5501 hours remaining, 3790.585938 MB of memory 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 1857.3698 10336.9314 6752.7210 71.4442 -67823.2105 -807.5065 0.0000 0.0000 21740.5665 -27871.6840 307.2744 -49612.2506 -27708.6054 308.0681 -284.5276 -258.1984 308832.8735 24.4527 25.3542 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42635000 LDB: ============= START OF LOAD BALANCING ============== 1376.07 LDB: ============== END OF LOAD BALANCING =============== 1376.07 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1376.08 LDB: ============= START OF LOAD BALANCING ============== 1376.41 LDB: Largest compute 167 load 0.039030 is 13.0% of average load 0.299746 LDB: Average compute 0.010283 is 3.4% of average load 0.299746 LDB: TIME 1376.42 LOAD: AVG 0.299746 MAX 0.325428 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.59 MB LDB: TIME 1376.42 LOAD: AVG 0.299746 MAX 0.325428 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3790.59 MB LDB: TIME 1376.42 LOAD: AVG 0.299746 MAX 0.316201 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3790.59 MB LDB: ============== END OF LOAD BALANCING =============== 1376.43 LDB: =============== DONE WITH MIGRATION ================ 1376.43 Info: useSync: 1 useProxySync: 0 PRESSURE: 42635500 10.84 109.868 302.579 109.868 263.63 85.0171 302.579 85.0171 -46.2023 GPRESSURE: 42635500 106.528 15.6934 407.478 167.332 243.405 -17.4734 284.291 68.0408 -56.5964 PRESSAVG: 42635500 -32.8385 -50.0876 17.9495 -50.0876 2.47342 -53.6102 17.9495 -53.6102 0.423764 GPRESSAVG: 42635500 -34.3211 -49.6149 18.5121 -47.0891 1.73614 -51.8104 15.1085 -55.3125 2.60357 TIMING: 42635500 CPU: 1377.5, 0.00851119/step Wall: 1377.5, 0.00851119/step, 17.4113 hours remaining, 3790.585938 MB of memory in use. ENERGY: 42635500 1800.8039 10423.3938 6809.1064 93.2236 -67964.9508 -490.7307 0.0000 0.0000 22031.5288 -27297.6250 311.3868 -49329.1538 -27117.0333 308.7974 76.0891 97.7788 311662.5494 -9.9805 -9.9938 PRESSURE: 42636000 150.973 257.97 -62.0844 257.97 594.344 -260.789 -62.0844 -260.789 923.256 GPRESSURE: 42636000 269.202 91.2816 80.0002 333.749 562.988 -289.196 76.4973 -215.147 967.036 PRESSAVG: 42636000 5.98658 -46.3341 -33.6107 -46.3341 75.1906 -15.2872 -33.6107 -15.2872 10.8829 GPRESSAVG: 42636000 6.30294 -45.2949 -31.2684 -46.6292 75.7793 -14.7682 -33.0808 -17.1087 11.4147 TIMING: 42636000 CPU: 1381.73, 0.00847026/step Wall: 1381.73, 0.00847026/step, 17.3264 hours remaining, 3790.585938 MB of memory in use. ENERGY: 42636000 1888.8187 10366.8222 6870.8487 89.8427 -67865.3018 -393.0445 0.0000 0.0000 21947.1256 -27094.8885 310.1938 -49042.0141 -26928.6403 312.1900 556.1911 599.7420 309333.9359 30.6867 31.1656 PRESSURE: 42636500 -14.667 -44.8062 231.478 -44.8062 -90.8864 664.359 231.478 664.359 -411.707 GPRESSURE: 42636500 -74.2414 -80.7601 197.874 -53.9426 34.2322 697.58 30.9787 533.548 -449.669 PRESSAVG: 42636500 -14.3811 -9.02219 15.6569 -9.02219 1.80372 10.6909 15.6569 10.6909 -27.4063 GPRESSAVG: 42636500 -15.0263 -7.74138 14.3963 -8.72799 2.81072 11.3541 14.9977 12.3428 -27.3258 TIMING: 42636500 CPU: 1386.03, 0.00859365/step Wall: 1386.03, 0.00859365/step, 17.5776 hours remaining, 3790.585938 MB of memory in use. ENERGY: 42636500 1845.6703 10430.5884 6786.0116 82.3371 -67784.3601 -689.1938 0.0000 0.0000 21822.9308 -27506.0157 308.4385 -49328.9465 -27344.2411 310.7332 -172.4201 -163.2261 310601.9945 -13.3279 -13.1805 LDB: ============= START OF LOAD BALANCING ============== 1389.69 LDB: ============== END OF LOAD BALANCING =============== 1389.69 LDB: =============== DONE WITH MIGRATION ================ 1389.69 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1390.03 LDB: Largest compute 388 load 0.036715 is 12.3% of average load 0.298417 LDB: Average compute 0.010268 is 3.4% of average load 0.298417 LDB: TIME 1390.03 LOAD: AVG 0.298417 MAX 0.326408 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.59 MB LDB: TIME 1390.03 LOAD: AVG 0.298417 MAX 0.326408 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3790.59 MB LDB: TIME 1390.04 LOAD: AVG 0.298417 MAX 0.314749 PROXIES: TOTAL 1107 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3790.59 MB LDB: ============== END OF LOAD BALANCING =============== 1390.04 LDB: =============== DONE WITH MIGRATION ================ 1390.04 Info: useSync: 1 useProxySync: 0 PRESSURE: 42637000 -35.9662 -64.8547 0.808842 -64.8547 -208.259 -87.0816 0.808842 -87.0816 1027.65 GPRESSURE: 42637000 143.713 -40.9322 143.255 -203.614 -69.379 -21.9875 206.917 -193.451 782.628 PRESSAVG: 42637000 -3.19646 -57.5859 -59.8348 -57.5859 36.0154 -31.9471 -59.8348 -31.9471 -19.9404 GPRESSAVG: 42637000 -2.31726 -56.0062 -60.6148 -57.0454 33.18 -31.6713 -58.2305 -33.5694 -21.6437 TIMING: 42637000 CPU: 1390.27, 0.00847863/step Wall: 1390.27, 0.00847863/step, 17.3412 hours remaining, 3790.585938 MB of memory in use. ENERGY: 42637000 1858.1425 10339.0751 6812.5633 88.3440 -68011.5724 -458.6552 0.0000 0.0000 22043.9586 -27328.1441 311.5624 -49372.1027 -27151.6226 310.4837 261.1405 285.6539 309270.7136 4.2928 3.0730 PRESSURE: 42637500 92.4353 241.776 154.67 241.776 -501.518 -189.475 154.67 -189.475 -1222.49 GPRESSURE: 42637500 85.4599 189.602 107.309 46.5958 -358.134 -35.8302 207.289 -73.1643 -1229.6 PRESSAVG: 42637500 -13.8868 -20.0141 -31.6292 -20.0141 36.4382 1.5897 -31.6292 1.5897 10.161 GPRESSAVG: 42637500 -13.5749 -19.7731 -31.7812 -21.3831 35.0031 0.525404 -33.5752 4.70051 11.1121 TIMING: 42637500 CPU: 1394.55, 0.00856665/step Wall: 1394.55, 0.00856665/step, 17.52 hours remaining, 3790.585938 MB of memory in use. ENERGY: 42637500 1887.0082 10410.4870 6854.9163 91.2910 -67558.8172 -734.4996 0.0000 0.0000 21870.9656 -27178.6486 309.1174 -49049.6142 -27011.1683 310.3204 -543.8569 -500.7592 310942.5648 10.9041 10.8468 PRESSURE: 42638000 301.92 19.8576 86.9627 19.8576 -73.1434 -548.229 86.9627 -548.229 532.06 GPRESSURE: 42638000 299.137 -87.1723 52.5756 70.0811 5.03447 -420.671 -28.3884 -467.096 521.029 PRESSAVG: 42638000 -7.51094 13.4245 -6.81342 13.4245 -1.12337 50.1962 -6.81342 50.1962 5.21322 GPRESSAVG: 42638000 -9.29797 13.1086 -4.81589 15.4793 0.60262 49.7567 -7.18809 49.8798 5.48774 TIMING: 42638000 CPU: 1398.82, 0.00854778/step Wall: 1398.82, 0.00854778/step, 17.4802 hours remaining, 3790.585938 MB of memory in use. ENERGY: 42638000 1958.7595 10375.1315 6764.0249 85.6463 -67624.5914 -525.4106 0.0000 0.0000 22106.2757 -26860.1641 312.4432 -48966.4397 -26689.3909 311.2812 253.6122 275.0666 310399.8495 -1.1404 -1.0692 LDB: ============= START OF LOAD BALANCING ============== 1403.36 LDB: ============== END OF LOAD BALANCING =============== 1403.36 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1403.36 LDB: ============= START OF LOAD BALANCING ============== 1403.7 LDB: Largest compute 3002 load 0.039969 is 13.3% of average load 0.300331 LDB: Average compute 0.010295 is 3.4% of average load 0.300331 LDB: TIME 1403.71 LOAD: AVG 0.300331 MAX 0.331048 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.59 MB LDB: TIME 1403.71 LOAD: AVG 0.300331 MAX 0.331048 PROXIES: TOTAL 1107 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3790.59 MB LDB: TIME 1403.71 LOAD: AVG 0.300331 MAX 0.316756 PROXIES: TOTAL 1107 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3790.59 MB LDB: ============== END OF LOAD BALANCING =============== 1403.72 LDB: =============== DONE WITH MIGRATION ================ 1403.72 Info: useSync: 1 useProxySync: 0 PRESSURE: 42638500 -130.238 71.1944 121.884 71.1944 -522.503 -273.339 121.884 -273.339 -363.308 GPRESSURE: 42638500 -126.463 92.2689 259.47 10.8221 -322.664 -152.264 196.853 -174.666 -415.926 PRESSAVG: 42638500 -20.2106 0.0576659 -6.79446 0.0576659 -18.123 33.5667 -6.79446 33.5667 -7.79223 GPRESSAVG: 42638500 -19.6974 2.59694 -8.42232 0.62224 -18.7914 32.2171 -7.58018 31.9777 -8.81574 TIMING: 42638500 CPU: 1403.11, 0.00856987/step Wall: 1403.11, 0.00856987/step, 17.5242 hours remaining, 3790.585938 MB of memory in use. ENERGY: 42638500 1915.8379 10450.0349 6808.6368 86.2892 -67356.6480 -713.1746 0.0000 0.0000 21841.8370 -26967.1868 308.7057 -48809.0238 -26797.8415 311.9431 -338.6828 -288.3514 310923.8086 -15.3753 -15.7682 PRESSURE: 42639000 301.463 6.63151 -205.286 6.63151 -114.805 171.477 -205.286 171.477 117.436 GPRESSURE: 42639000 293.803 4.36189 -327.103 36.4472 35.5735 230.394 -114.501 6.65213 -0.621824 PRESSAVG: 42639000 -19.5615 -3.61023 -34.1916 -3.61023 38.5589 58.4452 -34.1916 58.4452 2.12148 GPRESSAVG: 42639000 -21.4547 -4.6344 -32.9836 -3.50716 39.8288 59.8817 -31.2557 58.7048 2.85803 TIMING: 42639000 CPU: 1407.36, 0.00850784/step Wall: 1407.36, 0.00850785/step, 17.3962 hours remaining, 3790.585938 MB of memory in use. ENERGY: 42639000 1820.7657 10411.0604 6766.4320 88.0719 -67610.5549 -652.2758 0.0000 0.0000 22080.6791 -27095.8215 312.0814 -49176.5006 -26926.1950 311.6688 101.3649 109.5848 310514.0343 7.0397 7.0774 PRESSURE: 42639500 35.1406 156.188 -297.773 156.188 -80.0586 -122.315 -297.773 -122.315 -146.924 GPRESSURE: 42639500 148.773 74.2444 -284.154 30.1482 -128.36 100.847 -318.275 -105.793 -163.471 PRESSAVG: 42639500 35.1919 12.451 -5.59553 12.451 -21.0444 10.85 -5.59553 10.85 24.5079 GPRESSAVG: 42639500 35.6534 12.5885 -5.96862 14.0864 -20.4884 11.7128 -5.16034 10.6249 23.156 TIMING: 42639500 CPU: 1411.66, 0.00859062/step Wall: 1411.66, 0.00859061/step, 17.5642 hours remaining, 3790.585938 MB of memory in use. ENERGY: 42639500 1838.1660 10372.1218 6792.6674 90.5565 -67636.3369 -669.9552 0.0000 0.0000 22093.9106 -27118.8699 312.2684 -49212.7805 -26938.8005 311.1908 -63.9473 -47.6860 309592.5275 12.8852 12.7736 LDB: ============= START OF LOAD BALANCING ============== 1417.07 LDB: ============== END OF LOAD BALANCING =============== 1417.07 LDB: =============== DONE WITH MIGRATION ================ 1417.07 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1417.41 LDB: Largest compute 1378 load 0.039239 is 13.1% of average load 0.299711 LDB: Average compute 0.010264 is 3.4% of average load 0.299711 LDB: TIME 1417.41 LOAD: AVG 0.299711 MAX 0.331951 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.59 MB LDB: TIME 1417.41 LOAD: AVG 0.299711 MAX 0.331951 PROXIES: TOTAL 1107 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3790.59 MB LDB: TIME 1417.42 LOAD: AVG 0.299711 MAX 0.316015 PROXIES: TOTAL 1107 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3790.59 MB LDB: ============== END OF LOAD BALANCING =============== 1417.42 LDB: =============== DONE WITH MIGRATION ================ 1417.42 Info: useSync: 1 useProxySync: 0 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 -7.97424 -14.6026 32.7522 -14.6026 -316.627 13.1692 32.7522 13.1692 -215.568 GPRESSURE: 42640000 -52.5274 159.659 -7.09046 81.4672 -204.179 48.9836 214.636 -144.866 -163.815 PRESSAVG: 42640000 -0.646017 -41.7717 37.5897 -41.7717 17.6553 16.1673 37.5897 16.1673 0.948296 GPRESSAVG: 42640000 -0.769029 -42.1039 38.4709 -41.8928 16.4514 13.464 38.4249 17.3266 0.955993 TIMING: 42640000 CPU: 1416, 0.00867498/step Wall: 1416, 0.00867499/step, 17.7355 hours remaining, 3796.585938 MB of memory 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 1879.4904 10304.6996 6773.7610 84.4467 -67599.5391 -628.0541 0.0000 0.0000 22178.2966 -27006.8988 313.4611 -49185.1955 -26842.0372 312.1576 -180.0564 -140.1738 311389.4815 5.9858 5.5461 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42640000 PRESSURE: 42640500 67.0674 472.383 -69.3068 472.383 -400.008 152.975 -69.3068 152.975 505.797 GPRESSURE: 42640500 135.705 407.811 -92.4243 259.993 -392.213 243.185 105.821 84.6575 424.314 PRESSAVG: 42640500 -81.5774 -66.7611 25.7912 -66.7611 78.049 -38.4088 25.7912 -38.4088 5.4078 GPRESSAVG: 42640500 -81.2132 -66.3888 25.5816 -65.2743 77.2563 -38.2212 25.6857 -38.516 7.85391 TIMING: 42640500 CPU: 1420.34, 0.0086832/step Wall: 1420.34, 0.0086832/step, 17.7511 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42640500 1891.5050 10377.8542 6789.0735 97.2489 -67880.5022 -569.6065 0.0000 0.0000 22091.2577 -27203.1693 312.2309 -49294.4270 -27022.5149 312.4815 57.6190 55.9352 310207.4218 0.6265 1.2990 PRESSURE: 42641000 140.166 -626.738 236.434 -626.738 -74.1335 -184.394 236.434 -184.394 430.892 GPRESSURE: 42641000 258.224 -408.071 112.635 -626.692 105.523 -230.338 101.474 270.562 209.492 PRESSAVG: 42641000 -71.8799 -35.1052 17.9757 -35.1052 10.8272 -45.65 17.9757 -45.65 -19.8568 GPRESSAVG: 42641000 -69.8595 -35.351 17.3138 -35.0152 11.488 -44.4363 16.9333 -47.4481 -20.6166 TIMING: 42641000 CPU: 1424.67, 0.00866352/step Wall: 1424.67, 0.00866352/step, 17.7097 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42641000 1827.6603 10375.8871 6832.0412 86.0659 -67862.3357 -530.0787 0.0000 0.0000 22021.0998 -27249.6602 311.2394 -49270.7600 -27071.8707 311.0874 165.6413 191.0797 309159.0199 -26.9698 -26.3294 PRESSURE: 42641500 -566.185 64.0889 -47.0388 64.0889 899.82 -182.548 -47.0388 -182.548 1161.07 GPRESSURE: 42641500 -382.696 124.184 -16.5021 197.537 843.42 -195.355 -66.3091 -123.188 1041.73 PRESSAVG: 42641500 -56.8533 -15.6284 10.0732 -15.6284 21.3587 -19.5237 10.0732 -19.5237 -9.97587 GPRESSAVG: 42641500 -56.0381 -13.5987 9.72788 -19.0496 21.861 -22.0736 8.98503 -17.5176 -11.2459 TIMING: 42641500 CPU: 1428.98, 0.00862827/step Wall: 1428.98, 0.00862827/step, 17.6364 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42641500 1837.4617 10384.3816 6811.8951 89.9710 -67855.5367 -430.8285 0.0000 0.0000 21783.1617 -27379.4941 307.8764 -49162.6558 -27217.5531 309.7844 498.2354 500.8173 310589.1891 -15.1568 -15.1410 LDB: ============= START OF LOAD BALANCING ============== 1430.96 LDB: ============== END OF LOAD BALANCING =============== 1430.96 LDB: =============== DONE WITH MIGRATION ================ 1430.96 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1431.3 LDB: Largest compute 167 load 0.040153 is 13.4% of average load 0.298548 LDB: Average compute 0.010248 is 3.4% of average load 0.298548 LDB: TIME 1431.31 LOAD: AVG 0.298548 MAX 0.324995 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.59 MB LDB: TIME 1431.31 LOAD: AVG 0.298548 MAX 0.324995 PROXIES: TOTAL 1107 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.59 MB LDB: TIME 1431.31 LOAD: AVG 0.298548 MAX 0.314743 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.59 MB LDB: ============== END OF LOAD BALANCING =============== 1431.32 LDB: =============== DONE WITH MIGRATION ================ 1431.32 Info: useSync: 1 useProxySync: 0 PRESSURE: 42642000 -236.933 -103.873 399.209 -103.873 18.0732 -248.608 399.209 -248.608 346.95 GPRESSURE: 42642000 -65.1622 -176.411 293.529 -18.9978 -16.1334 -136.946 368.106 -613.463 237.619 PRESSAVG: 42642000 -13.4386 -25.7666 12.9951 -25.7666 5.85688 13.2107 12.9951 13.2107 9.61132 GPRESSAVG: 42642000 -13.1742 -24.2006 11.6559 -23.5574 4.82782 14.3502 13.6639 10.188 9.76133 TIMING: 42642000 CPU: 1433.26, 0.00855624/step Wall: 1433.26, 0.00855624/step, 17.488 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42642000 1834.2881 10450.8177 6760.0259 79.6792 -67846.8179 -608.5851 0.0000 0.0000 21965.8844 -27364.7077 310.4590 -49330.5921 -27198.2728 309.5537 42.6969 52.1077 308480.2128 0.6765 0.4717 PRESSURE: 42642500 230.618 34.8105 121.562 34.8105 483.367 -754.245 121.562 -754.245 548.516 GPRESSURE: 42642500 72.6742 91.3022 299.98 125.532 526.733 -794.123 209.39 -719.627 698.91 PRESSAVG: 42642500 74.5057 -40.9289 28.0851 -40.9289 -20.044 21.889 28.0851 21.889 16.7067 GPRESSAVG: 42642500 76.1964 -39.4952 26.6624 -41.8334 -17.8184 20.3261 28.4583 24.112 16.4447 TIMING: 42642500 CPU: 1437.52, 0.00852558/step Wall: 1437.52, 0.00852558/step, 17.4242 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42642500 1886.0033 10433.0392 6786.7597 86.0405 -67949.1161 -498.7904 0.0000 0.0000 22036.1229 -27219.9408 311.4517 -49256.0637 -27040.2294 311.1897 420.8336 432.7724 309048.8855 23.7228 24.9409 PRESSURE: 42643000 -19.9139 -101.846 -324.302 -101.846 66.2502 117.348 -324.302 117.348 -157.394 GPRESSURE: 42643000 40.3637 -211.91 -117.851 -29.8698 33.062 90.2653 -344.995 24.5784 -185.742 PRESSAVG: 42643000 -10.5276 -37.8235 35.6722 -37.8235 18.8878 -34.2405 35.6722 -34.2405 0.308754 GPRESSAVG: 42643000 -9.57226 -35.8951 34.8681 -37.5271 18.1231 -33.5251 35.5529 -35.5365 0.121233 TIMING: 42643000 CPU: 1441.82, 0.00859351/step Wall: 1441.82, 0.00859351/step, 17.5618 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42643000 1856.7639 10445.9494 6799.5761 87.4906 -67522.9955 -863.0644 0.0000 0.0000 21784.4871 -27411.7929 307.8951 -49196.2800 -27246.5282 311.1449 -37.0193 -37.4387 310068.8799 2.8896 2.8907 LDB: ============= START OF LOAD BALANCING ============== 1444.65 LDB: ============== END OF LOAD BALANCING =============== 1444.65 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1444.65 LDB: ============= START OF LOAD BALANCING ============== 1445 LDB: Largest compute 145 load 0.038461 is 12.8% of average load 0.301328 LDB: Average compute 0.010307 is 3.4% of average load 0.301328 LDB: TIME 1445 LOAD: AVG 0.301328 MAX 0.330043 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.59 MB LDB: TIME 1445 LOAD: AVG 0.301328 MAX 0.330043 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.59 MB LDB: TIME 1445 LOAD: AVG 0.301328 MAX 0.317796 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.59 MB LDB: ============== END OF LOAD BALANCING =============== 1445.01 LDB: =============== DONE WITH MIGRATION ================ 1445.01 Info: useSync: 1 useProxySync: 0 PRESSURE: 42643500 172.056 6.02377 -144.328 6.02377 -252.647 -72.166 -144.328 -72.166 -290.707 GPRESSURE: 42643500 327.502 66.4878 -97.3123 -12.6803 -232.647 -81.3039 -184.553 -199.21 -376.553 PRESSAVG: 42643500 -45.1475 -2.23389 15.199 -2.23389 31.0149 -4.47032 15.199 -4.47032 -0.00665161 GPRESSAVG: 42643500 -44.6799 -0.690414 15.9346 -0.622158 31.8572 -4.33681 13.4519 -2.38877 -1.25149 TIMING: 42643500 CPU: 1446.13, 0.00861584/step Wall: 1446.13, 0.00861584/step, 17.6062 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42643500 1898.7953 10233.2309 6851.4496 83.7757 -67679.9655 -801.3040 0.0000 0.0000 21935.3814 -27478.6366 310.0278 -49414.0180 -27310.5138 309.0696 -123.7658 -93.8993 311105.0404 -4.7131 -4.6914 PRESSURE: 42644000 92.2567 174.497 -55.1962 174.497 39.8499 -84.6266 -55.1962 -84.6266 667.676 GPRESSURE: 42644000 85.4352 257.139 82.7833 -41.6585 154.099 -87.8391 -262.101 -357.395 600.312 PRESSAVG: 42644000 62.9013 -17.4857 30.4589 -17.4857 -30.6265 -6.79891 30.4589 -6.79891 0.334588 GPRESSAVG: 42644000 63.8511 -18.4671 31.1031 -16.7005 -32.2211 -7.35842 31.6874 -8.41443 0.263027 TIMING: 42644000 CPU: 1450.43, 0.00860422/step Wall: 1450.43, 0.00860422/step, 17.5813 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42644000 1930.4739 10464.4691 6778.8166 86.1472 -67644.7855 -500.8422 0.0000 0.0000 21720.0458 -27165.6753 306.9843 -48885.7210 -27001.9324 309.8955 266.5942 279.9488 311154.3581 10.8698 10.6310 PRESSURE: 42644500 4.59071 157.738 -553.942 157.738 641.18 -50.0652 -553.942 -50.0652 181.002 GPRESSURE: 42644500 -137.025 96.0345 -271.036 -72.691 626.44 -19.2937 -508.795 112.529 259.015 PRESSAVG: 42644500 15.781 32.8519 3.30738 32.8519 -7.17736 -20.3169 3.30738 -20.3169 -10.065 GPRESSAVG: 42644500 13.8975 32.4661 2.74617 32.5722 -5.41241 -19.8144 2.57505 -20.4205 -8.45513 TIMING: 42644500 CPU: 1454.77, 0.00867457/step Wall: 1454.77, 0.00867457/step, 17.7238 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42644500 1919.7498 10529.2322 6807.9923 89.2257 -67628.1522 -624.8217 0.0000 0.0000 21879.7738 -27027.0001 309.2419 -48906.7739 -26862.1930 311.1538 275.5910 249.4767 308850.0291 -0.4871 0.0100 LDB: ============= START OF LOAD BALANCING ============== 1458.48 LDB: ============== END OF LOAD BALANCING =============== 1458.48 LDB: =============== DONE WITH MIGRATION ================ 1458.48 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1458.83 LDB: Largest compute 1114 load 0.040770 is 13.6% of average load 0.300804 LDB: Average compute 0.010298 is 3.4% of average load 0.300804 LDB: TIME 1458.83 LOAD: AVG 0.300804 MAX 0.333492 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.59 MB LDB: TIME 1458.83 LOAD: AVG 0.300804 MAX 0.333492 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.59 MB LDB: TIME 1458.84 LOAD: AVG 0.300804 MAX 0.317272 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.59 MB LDB: ============== END OF LOAD BALANCING =============== 1458.84 LDB: =============== DONE WITH MIGRATION ================ 1458.84 Info: useSync: 1 useProxySync: 0 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 -297.744 -150.32 -41.135 -150.32 -202.02 41.3713 -41.135 41.3713 -175.523 GPRESSURE: 42645000 -259.459 -52.068 -36.1894 -419.088 -163.113 124.707 68.9027 89.7703 -159.016 PRESSAVG: 42645000 -27.0736 10.7926 -8.5367 10.7926 16.1425 -0.323892 -8.5367 -0.323892 -17.5629 GPRESSAVG: 42645000 -25.776 10.3911 -8.37945 9.57452 16.4975 -0.326464 -8.60645 2.46613 -19.7286 TIMING: 42645000 CPU: 1459.12, 0.00871147/step Wall: 1459.12, 0.00871147/step, 17.798 hours remaining, 3796.585938 MB of memory 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 1871.4279 10486.2059 6755.6635 83.9628 -67185.7571 -1060.2713 0.0000 0.0000 22136.3847 -26912.3835 312.8688 -49048.7682 -26740.1359 312.3412 -225.0953 -193.8627 310310.2324 -9.4980 -9.6691 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42645000 PRESSURE: 42645500 -223.387 -25.1848 -322.603 -25.1848 -409.89 244.361 -322.603 244.361 -345.694 GPRESSURE: 42645500 -314.053 -105.719 -263.057 10.5558 -354.141 406.381 -295.427 83.7824 -214.25 PRESSAVG: 42645500 16.8596 -2.70008 11.6766 -2.70008 63.5655 -13.1466 11.6766 -13.1466 30.4867 GPRESSAVG: 42645500 15.43 -6.51243 11.6217 0.607174 63.7752 -12.4508 11.193 -13.7836 31.53 TIMING: 42645500 CPU: 1463.38, 0.00850837/step Wall: 1463.38, 0.00850837/step, 17.3819 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42645500 1897.8890 10412.3169 6836.3748 84.6390 -67755.1438 -779.4696 0.0000 0.0000 22091.8575 -27211.5363 312.2394 -49303.3939 -27043.7377 311.5356 -326.3236 -294.1483 309149.8120 36.9706 36.9117 PRESSURE: 42646000 225.255 -62.6785 16.0374 -62.6785 -115.777 -188.701 16.0374 -188.701 -174.544 GPRESSURE: 42646000 194.334 -183.807 44.3951 -172.131 -39.9721 -1.71954 30.153 -240.535 -187.744 PRESSAVG: 42646000 -9.78973 -16.7921 -13.8142 -16.7921 34.2251 -20.5361 -13.8142 -20.5361 -30.4261 GPRESSAVG: 42646000 -10.5175 -13.8866 -15.9311 -20.1157 31.4544 -22.1681 -12.8231 -18.0071 -29.4143 TIMING: 42646000 CPU: 1467.63, 0.00850234/step Wall: 1467.63, 0.00850234/step, 17.3684 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42646000 1959.3116 10525.0070 6837.4401 66.6144 -67794.0630 -667.8163 0.0000 0.0000 22024.4149 -27049.0913 311.2862 -49073.5062 -26884.6567 311.6845 -21.6888 -11.1274 309381.4944 -1.9969 -2.8258 LDB: ============= START OF LOAD BALANCING ============== 1472.17 LDB: ============== END OF LOAD BALANCING =============== 1472.17 LDB: =============== DONE WITH MIGRATION ================ 1472.17 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1472.51 LDB: Largest compute 1114 load 0.040505 is 13.6% of average load 0.298606 LDB: Average compute 0.010247 is 3.4% of average load 0.298606 LDB: TIME 1472.51 LOAD: AVG 0.298606 MAX 0.329849 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.59 MB LDB: TIME 1472.52 LOAD: AVG 0.298606 MAX 0.329849 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.59 MB LDB: TIME 1472.52 LOAD: AVG 0.298606 MAX 0.314702 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.59 MB LDB: ============== END OF LOAD BALANCING =============== 1472.52 LDB: =============== DONE WITH MIGRATION ================ 1472.53 Info: useSync: 1 useProxySync: 0 PRESSURE: 42646500 -736.27 212.353 135.702 212.353 -444.711 103.987 135.702 103.987 -670.032 GPRESSURE: 42646500 -688.214 89.0193 152.602 145.886 -403.388 -7.40145 127.283 86.3793 -697.36 PRESSAVG: 42646500 -55.7723 -51.5751 49.3571 -51.5751 21.0769 -33.4269 49.3571 -33.4269 -48.4873 GPRESSAVG: 42646500 -56.2945 -51.767 50.4082 -52.2559 19.1697 -33.2774 49.3526 -32.6111 -48.5825 TIMING: 42646500 CPU: 1471.9, 0.00854381/step Wall: 1471.9, 0.00854381/step, 17.4519 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42646500 1892.2089 10349.4393 6801.0004 89.8231 -67846.7499 -578.2966 0.0000 0.0000 22130.9207 -27161.6541 312.7915 -49292.5748 -26989.9980 311.2240 -617.0042 -596.3205 310412.2870 -27.7276 -28.5691 PRESSURE: 42647000 -348.683 -294.11 -168.844 -294.11 292.031 263.123 -168.844 263.123 -236.785 GPRESSURE: 42647000 -246.097 -201.57 -322.286 -75.023 204.518 188.233 -2.53566 102.461 -201.975 PRESSAVG: 42647000 -63.8059 -30.0455 17.9125 -30.0455 63.9964 -16.6178 17.9125 -16.6178 0.637549 GPRESSAVG: 42647000 -62.4145 -28.4846 18.7257 -29.4348 65.0429 -17.517 16.1571 -18.1844 0.115043 TIMING: 42647000 CPU: 1476.12, 0.00843454/step Wall: 1476.12, 0.00843454/step, 17.2276 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42647000 1846.9242 10428.9885 6795.1971 82.7171 -67635.9839 -805.0782 0.0000 0.0000 21821.3395 -27465.8958 308.4160 -49287.2352 -27294.9936 310.5849 -97.8123 -81.1846 310377.1952 0.2760 0.9145 PRESSURE: 42647500 213.619 -140.252 153.89 -140.252 -284.942 -127.979 153.89 -127.979 -358.906 GPRESSURE: 42647500 329.597 -84.018 327.06 78.897 -330.955 -75.9553 147.49 -86.9136 -323.052 PRESSAVG: 42647500 -102.941 -57.3166 29.0725 -57.3166 62.5798 18.893 29.0725 18.893 -4.68406 GPRESSAVG: 42647500 -102.953 -56.3545 27.5669 -57.355 63.4013 18.6375 31.3235 19.6663 -4.55561 TIMING: 42647500 CPU: 1480.37, 0.00850793/step Wall: 1480.37, 0.00850793/step, 17.3763 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42647500 1874.7674 10362.1145 6774.2500 76.3202 -67795.0842 -786.9283 0.0000 0.0000 22113.5321 -27381.0282 312.5458 -49494.5603 -27208.9170 310.1248 -143.4096 -108.1365 309540.6313 -15.0152 -14.7025 LDB: ============= START OF LOAD BALANCING ============== 1485.75 LDB: ============== END OF LOAD BALANCING =============== 1485.75 LDB: =============== DONE WITH MIGRATION ================ 1485.76 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1486.09 LDB: Largest compute 140 load 0.039523 is 13.3% of average load 0.298208 LDB: Average compute 0.010235 is 3.4% of average load 0.298208 LDB: TIME 1486.1 LOAD: AVG 0.298208 MAX 0.325804 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.59 MB LDB: TIME 1486.1 LOAD: AVG 0.298208 MAX 0.325804 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.59 MB LDB: TIME 1486.1 LOAD: AVG 0.298208 MAX 0.314556 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.59 MB LDB: ============== END OF LOAD BALANCING =============== 1486.1 LDB: =============== DONE WITH MIGRATION ================ 1486.11 Info: useSync: 1 useProxySync: 0 PRESSURE: 42648000 548.961 -513.576 141.309 -513.576 737.106 210.962 141.309 210.962 153.375 GPRESSURE: 42648000 570.4 -478.209 266.58 -352.812 703.628 328.788 83.4163 127.395 317.058 PRESSAVG: 42648000 -9.85587 -82.3464 41.0344 -82.3464 5.8613 -7.66159 41.0344 -7.66159 24.1335 GPRESSAVG: 42648000 -11.2214 -82.8237 41.5082 -80.8042 5.0103 -7.2567 42.0373 -9.32772 24.5119 TIMING: 42648000 CPU: 1484.65, 0.00854357/step Wall: 1484.65, 0.00854357/step, 17.4479 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42648000 1780.1946 10438.6684 6780.6630 91.7294 -67744.3018 -652.9404 0.0000 0.0000 21944.7207 -27361.2661 310.1598 -49305.9868 -27193.2766 310.0994 479.8143 530.3618 310670.4390 6.7130 6.1003 PRESSURE: 42648500 207.588 -41.5477 159.933 -41.5477 -252.352 75.5531 159.933 75.5531 -32.2072 GPRESSURE: 42648500 353.853 90.4131 172.411 -52.5115 -328.235 107.56 10.3759 -138.508 -26.202 PRESSAVG: 42648500 2.43515 -54.9308 21.0071 -54.9308 -10.6429 -59.2842 21.0071 -59.2842 12.6936 GPRESSAVG: 42648500 5.23987 -54.2633 19.0943 -54.0449 -11.0044 -61.4209 20.9115 -59.3162 11.0017 TIMING: 42648500 CPU: 1488.88, 0.00846451/step Wall: 1488.88, 0.00846451/step, 17.2852 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42648500 1804.0440 10405.7781 6844.5674 83.4018 -68040.9332 -589.0764 0.0000 0.0000 22072.8267 -27419.3916 311.9704 -49492.2183 -27253.5541 309.9162 -25.6570 -0.1949 310248.0597 1.4953 1.7457 PRESSURE: 42649000 -386.817 468.338 165.945 468.338 -63.3168 114.768 165.945 114.768 -88.4401 GPRESSURE: 42649000 -267.915 220.58 247.336 296.795 -30.0065 -20.3832 56.4938 118.341 -165.845 PRESSAVG: 42649000 -28.1138 -24.7528 37.6513 -24.7528 55.4645 -12.631 37.6513 -12.631 28.9052 GPRESSAVG: 42649000 -28.7582 -26.6748 37.545 -25.1866 55.787 -13.3814 38.6153 -14.5182 28.2734 TIMING: 42649000 CPU: 1493.16, 0.00857423/step Wall: 1493.16, 0.00857423/step, 17.5081 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42649000 1856.8523 10350.7018 6765.1538 72.0899 -67568.5476 -643.4871 0.0000 0.0000 21955.6481 -27211.5888 310.3143 -49167.2369 -27041.0948 309.9929 -179.5248 -154.5888 311729.5452 18.7519 18.4341 PRESSURE: 42649500 -152.752 -223.303 -156.338 -223.303 -326.132 86.6368 -156.338 86.6368 71.4619 GPRESSURE: 42649500 -141.938 -178.963 45.4379 -164.214 -178.966 -18.3078 -394.822 130.974 62.9519 PRESSAVG: 42649500 -33.6342 -34.3291 -9.46683 -34.3291 -13.4835 21.7421 -9.46683 21.7421 2.57936 GPRESSAVG: 42649500 -32.5844 -34.4897 -10.8234 -32.3539 -12.5341 21.581 -12.8084 22.1803 2.07213 TIMING: 42649500 CPU: 1497.49, 0.00865826/step Wall: 1497.49, 0.00865826/step, 17.6785 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42649500 1905.5345 10377.6356 6822.3714 86.7474 -67506.2341 -829.5614 0.0000 0.0000 22013.4389 -27130.0678 311.1311 -49143.5067 -26965.5621 311.7812 -135.8071 -85.9840 310185.4529 -14.8461 -14.3488 LDB: ============= START OF LOAD BALANCING ============== 1499.47 LDB: ============== END OF LOAD BALANCING =============== 1499.47 LDB: =============== DONE WITH MIGRATION ================ 1499.47 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1499.81 LDB: Largest compute 3237 load 0.038224 is 12.7% of average load 0.299999 LDB: Average compute 0.010312 is 3.4% of average load 0.299999 LDB: TIME 1499.82 LOAD: AVG 0.299999 MAX 0.329079 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.59 MB LDB: TIME 1499.82 LOAD: AVG 0.299999 MAX 0.329079 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.59 MB LDB: TIME 1499.82 LOAD: AVG 0.299999 MAX 0.316358 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.59 MB LDB: ============== END OF LOAD BALANCING =============== 1499.83 LDB: =============== DONE WITH MIGRATION ================ 1499.83 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42650000 WRITING COORDINATES TO RESTART FILE AT STEP 42650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42650000 174.947 211.747 70.5405 211.747 431.833 -161.421 70.5405 -161.421 265.176 GPRESSURE: 42650000 365.955 468.58 158.847 293.52 414.655 -65.2371 26.4573 -260.098 197.542 PRESSAVG: 42650000 45.8026 -16.9931 23.2806 -16.9931 9.62426 33.336 23.2806 33.336 -8.3829 GPRESSAVG: 42650000 46.4998 -17.8171 23.9837 -16.6626 9.22642 32.8803 23.5104 32.8175 -6.66265 TIMING: 42650000 CPU: 1501.78, 0.00857791/step Wall: 1501.78, 0.00857791/step, 17.5132 hours remaining, 3796.585938 MB of memory 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 1884.6979 10279.4170 6813.1246 88.9621 -67879.1815 -594.3640 0.0000 0.0000 22018.1709 -27389.1730 311.1980 -49407.3440 -27208.7282 311.3664 290.6520 326.0506 310009.2939 15.6813 16.3545 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42650000 PRESSURE: 42650500 468.726 99.3696 41.4685 99.3696 252.502 118.68 41.4685 118.68 98.3385 GPRESSURE: 42650500 612.722 66.7878 -20.8433 37.7692 170.026 20.8021 -52.2338 140.902 56.6315 PRESSAVG: 42650500 -7.09552 -18.813 -52.1958 -18.813 -7.89178 -18.2261 -52.1958 -18.2261 -27.8805 GPRESSAVG: 42650500 -6.71862 -19.7189 -53.2593 -18.0633 -8.69989 -18.2805 -50.3958 -15.0179 -26.7498 TIMING: 42650500 CPU: 1506.09, 0.00861208/step Wall: 1506.09, 0.00861208/step, 17.5818 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42650500 1830.8230 10357.9204 6829.7732 72.9183 -67886.6045 -570.3147 0.0000 0.0000 21902.8800 -27462.6043 309.5685 -49365.4843 -27282.8190 309.6661 273.1887 279.7932 310002.6368 -14.2893 -14.0561 PRESSURE: 42651000 -420.681 135.78 -55.3576 135.78 -533.953 72.3389 -55.3576 72.3389 -89.6421 GPRESSURE: 42651000 -379.607 1.95087 -95.0267 105.429 -394.29 23.3074 -208.061 171.667 -126.165 PRESSAVG: 42651000 -23.0687 -34.9111 -55.9475 -34.9111 -15.7916 19.7891 -55.9475 19.7891 20.3997 GPRESSAVG: 42651000 -22.8364 -38.1879 -57.709 -35.0519 -15.7015 20.8004 -56.0665 18.3761 21.4713 TIMING: 42651000 CPU: 1510.34, 0.00850525/step Wall: 1510.34, 0.00850526/step, 17.3625 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42651000 1899.4439 10308.3664 6777.5399 83.3657 -67519.6273 -825.4599 0.0000 0.0000 22164.2565 -27112.1148 313.2627 -49276.3713 -26940.9713 310.6211 -348.0919 -300.0207 311448.8062 -6.1535 -5.6889 LDB: ============= START OF LOAD BALANCING ============== 1513.16 LDB: ============== END OF LOAD BALANCING =============== 1513.16 LDB: =============== DONE WITH MIGRATION ================ 1513.16 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1513.51 LDB: Largest compute 140 load 0.039666 is 13.3% of average load 0.298223 LDB: Average compute 0.010234 is 3.4% of average load 0.298223 LDB: TIME 1513.51 LOAD: AVG 0.298223 MAX 0.327145 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.59 MB LDB: TIME 1513.51 LOAD: AVG 0.298223 MAX 0.327145 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.59 MB LDB: TIME 1513.51 LOAD: AVG 0.298223 MAX 0.314493 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.59 MB LDB: ============== END OF LOAD BALANCING =============== 1513.52 LDB: =============== DONE WITH MIGRATION ================ 1513.52 Info: useSync: 1 useProxySync: 0 PRESSURE: 42651500 -676.691 -18.3485 -360.496 -18.3485 -41.0895 -71.8532 -360.496 -71.8532 187.481 GPRESSURE: 42651500 -586.583 -95.3421 -429.494 -172.717 70.9937 -103.833 -564.518 -184.625 48.6406 PRESSAVG: 42651500 -14.177 -74.7675 -26.6519 -74.7675 19.2536 -40.8822 -26.6519 -40.8822 21.4493 GPRESSAVG: 42651500 -14.886 -74.0332 -26.0055 -74.1587 20.8199 -41.9855 -27.5227 -39.3153 18.7231 TIMING: 42651500 CPU: 1514.61, 0.00853881/step Wall: 1514.61, 0.00853881/step, 17.4298 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42651500 1866.8675 10375.0140 6732.3196 91.3551 -67657.7730 -746.7145 0.0000 0.0000 22008.4772 -27330.4542 311.0609 -49338.9314 -27152.8003 311.0035 -176.7665 -155.6496 310502.7564 8.8419 8.2190 PRESSURE: 42652000 70.2443 37.476 406.716 37.476 -141.782 -22.4275 406.716 -22.4275 -566.868 GPRESSURE: 42652000 76.131 -107.339 373.818 329.113 -195.467 155.457 533.378 -20.7474 -375.311 PRESSAVG: 42652000 30.8907 -57.5975 58.3913 -57.5975 -2.98778 44.4423 58.3913 44.4423 -18.8345 GPRESSAVG: 42652000 31.5174 -59.6865 59.2587 -57.6036 -4.53217 44.772 56.6362 41.4037 -17.5463 TIMING: 42652000 CPU: 1518.85, 0.0084883/step Wall: 1518.85, 0.0084883/step, 17.3256 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42652000 1870.3538 10382.7742 6764.9829 82.3859 -67818.8314 -646.2724 0.0000 0.0000 21964.6847 -27399.9224 310.4420 -49364.6070 -27227.8861 309.7067 -212.8022 -164.8824 311028.4212 3.0228 3.1463 PRESSURE: 42652500 -720.606 -175.261 -7.05974 -175.261 -348.82 -183.111 -7.05974 -183.111 -255.856 GPRESSURE: 42652500 -643.628 -230.049 163.614 11.3186 -354.111 -181.485 162.16 -131.408 -312.654 PRESSAVG: 42652500 21.2879 -52.0384 37.9433 -52.0384 -41.4919 10.9691 37.9433 10.9691 42.6359 GPRESSAVG: 42652500 21.6335 -49.0007 38.543 -51.8992 -39.7965 10.7944 38.0474 10.2854 41.7196 TIMING: 42652500 CPU: 1523.11, 0.00851504/step Wall: 1523.11, 0.00851504/step, 17.379 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42652500 1835.1112 10440.5909 6767.2241 86.1831 -67666.9091 -740.5871 0.0000 0.0000 21984.7088 -27293.6780 310.7250 -49278.3868 -27114.2008 310.2259 -441.7608 -436.7976 310663.7748 7.4773 7.8522 LDB: ============= START OF LOAD BALANCING ============== 1526.79 LDB: ============== END OF LOAD BALANCING =============== 1526.79 LDB: =============== DONE WITH MIGRATION ================ 1526.79 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1527.13 LDB: Largest compute 87 load 0.039708 is 13.3% of average load 0.299660 LDB: Average compute 0.010256 is 3.4% of average load 0.299660 LDB: TIME 1527.13 LOAD: AVG 0.29966 MAX 0.328075 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.59 MB LDB: TIME 1527.13 LOAD: AVG 0.29966 MAX 0.328075 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.59 MB LDB: TIME 1527.14 LOAD: AVG 0.29966 MAX 0.316092 PROXIES: TOTAL 1107 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.59 MB LDB: ============== END OF LOAD BALANCING =============== 1527.14 LDB: =============== DONE WITH MIGRATION ================ 1527.14 Info: useSync: 1 useProxySync: 0 PRESSURE: 42653000 -91.7981 -134.016 -264.885 -134.016 274.836 -239.034 -264.885 -239.034 1062.93 GPRESSURE: 42653000 -24.2911 -157.198 19.4407 -18.8293 332.059 -313.789 -240.255 -209.033 981.679 PRESSAVG: 42653000 3.04212 5.36697 60.4717 5.36697 58.402 48.891 60.4717 48.891 22.8691 GPRESSAVG: 42653000 3.82624 6.76029 59.7562 5.02017 58.5763 49.7138 59.7042 47.6424 21.859 TIMING: 42653000 CPU: 1527.36, 0.00849554/step Wall: 1527.36, 0.00849554/step, 17.338 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42653000 1823.8984 10317.4111 6802.0785 99.9579 -67841.5603 -433.1001 0.0000 0.0000 21960.9931 -27270.3215 310.3898 -49231.3146 -27092.4464 309.3134 415.3214 429.8155 312030.5561 28.1044 28.0872 PRESSURE: 42653500 -107.895 -298.591 94.8387 -298.591 -20.3307 -82.1532 94.8387 -82.1532 -165.086 GPRESSURE: 42653500 -7.56857 -176.539 88.3403 -314.373 72.376 -51.8733 63.0315 49.8422 -208.157 PRESSAVG: 42653500 -27.7824 -22.2689 -10.6019 -22.2689 39.8583 54.8009 -10.6019 54.8009 -18.0813 GPRESSAVG: 42653500 -26.9435 -21.5575 -10.3388 -21.5152 40.5442 56.2139 -10.977 54.7561 -16.6875 TIMING: 42653500 CPU: 1531.6, 0.00847923/step Wall: 1531.6, 0.00847923/step, 17.3035 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42653500 1837.6426 10297.6867 6778.7937 92.6248 -67708.2189 -592.3768 0.0000 0.0000 21907.8863 -27385.9617 309.6392 -49293.8480 -27209.2977 309.6301 -97.7703 -47.7832 310776.7413 -2.0018 -1.0289 PRESSURE: 42654000 632.51 -239.056 173.24 -239.056 -341.481 214.103 173.24 214.103 662.757 GPRESSURE: 42654000 593.689 -110.027 134.041 -203.539 -276.258 73.0159 115.938 167.284 701.204 PRESSAVG: 42654000 28.3824 -47.0038 3.35074 -47.0038 0.494327 20.576 3.35074 20.576 31.5421 GPRESSAVG: 42654000 27.0051 -45.7964 3.70134 -46.2143 1.35691 21.6576 5.68688 21.743 31.1719 TIMING: 42654000 CPU: 1535.83, 0.00846364/step Wall: 1535.83, 0.00846364/step, 17.2705 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42654000 1867.3128 10315.7811 6839.2910 86.4332 -67838.4996 -432.0343 0.0000 0.0000 22170.7572 -26990.9586 313.3546 -49161.7158 -26813.5256 310.7325 317.9289 339.5448 310678.5641 20.1396 19.8446 LDB: ============= START OF LOAD BALANCING ============== 1540.35 LDB: ============== END OF LOAD BALANCING =============== 1540.35 LDB: =============== DONE WITH MIGRATION ================ 1540.35 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1540.69 LDB: Largest compute 130 load 0.039802 is 13.3% of average load 0.299118 LDB: Average compute 0.010255 is 3.4% of average load 0.299118 LDB: TIME 1540.7 LOAD: AVG 0.299118 MAX 0.327937 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.59 MB LDB: TIME 1540.7 LOAD: AVG 0.299118 MAX 0.327937 PROXIES: TOTAL 1107 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.59 MB LDB: TIME 1540.7 LOAD: AVG 0.299118 MAX 0.315474 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.59 MB LDB: ============== END OF LOAD BALANCING =============== 1540.7 LDB: =============== DONE WITH MIGRATION ================ 1540.71 Info: useSync: 1 useProxySync: 0 PRESSURE: 42654500 865.946 85.4365 -254.067 85.4365 614.402 -17.9548 -254.067 -17.9548 685.595 GPRESSURE: 42654500 879.403 -31.8478 2.63638 209.419 488.436 -2.47485 -299.585 -64.6254 743.797 PRESSAVG: 42654500 62.2516 -67.663 -13.0414 -67.663 -2.56823 27.6349 -13.0414 27.6349 5.39761 GPRESSAVG: 42654500 63.4109 -70.1131 -13.1789 -68.702 -3.43517 28.6075 -15.7237 26.7993 4.06357 TIMING: 42654500 CPU: 1540.09, 0.00851646/step Wall: 1540.09, 0.00851646/step, 17.3771 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42654500 1827.7399 10485.4894 6812.8194 80.9853 -67901.9443 -323.5283 0.0000 0.0000 22048.8465 -26969.5921 311.6315 -49018.4386 -26809.8848 312.8500 721.9809 703.8785 310488.8556 21.6937 21.3464 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: 42655000 -140.009 -446.575 248.351 -446.575 -20.2961 137.735 248.351 137.735 207.481 GPRESSURE: 42655000 -181.537 -216.553 76.1814 -275.846 22.3704 182.572 200.672 243.222 196.829 PRESSAVG: 42655000 -3.87441 -59.4603 -9.45096 -59.4603 -8.53635 33.9063 -9.45096 33.9063 4.24049 GPRESSAVG: 42655000 -3.89705 -58.5242 -10.4924 -58.2412 -10.1942 32.7151 -9.06871 36.4517 4.33096 TIMING: 42655000 CPU: 1544.33, 0.00848507/step Wall: 1544.33, 0.00848507/step, 17.3119 hours remaining, 3796.585938 MB of memory 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 1890.1547 10524.3775 6804.1773 85.9927 -67753.8465 -574.8305 0.0000 0.0000 21962.2330 -27061.7418 310.4073 -49023.9747 -26895.6901 311.9159 15.7254 12.5541 311165.0188 -2.7234 -3.2534 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42655000 PRESSURE: 42655500 98.5735 -47.242 -408.316 -47.242 618.773 66.3155 -408.316 66.3155 622.718 GPRESSURE: 42655500 46.8406 -126.071 -449.964 5.43025 693.946 -44.9603 -436.734 128.966 642.685 PRESSAVG: 42655500 15.2031 3.65004 50.9192 3.65004 77.3947 37.0956 50.9192 37.0956 51.5242 GPRESSAVG: 42655500 14.0379 5.31228 49.7752 2.81225 76.7728 35.6176 48.5185 38.5339 51.8879 TIMING: 42655500 CPU: 1548.58, 0.00850532/step Wall: 1548.58, 0.00850532/step, 17.352 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42655500 1846.7309 10280.3340 6859.7312 85.1044 -67775.5270 -510.6067 0.0000 0.0000 22130.9522 -27083.2810 312.7920 -49214.2332 -26913.9518 310.0941 446.6881 461.1572 311018.1239 48.0407 47.5662 LDB: ============= START OF LOAD BALANCING ============== 1553.94 LDB: ============== END OF LOAD BALANCING =============== 1553.94 LDB: =============== DONE WITH MIGRATION ================ 1553.94 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1554.28 LDB: Largest compute 1114 load 0.039321 is 13.2% of average load 0.297975 LDB: Average compute 0.010219 is 3.4% of average load 0.297975 LDB: TIME 1554.28 LOAD: AVG 0.297975 MAX 0.325224 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.59 MB LDB: TIME 1554.28 LOAD: AVG 0.297975 MAX 0.325224 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.59 MB LDB: TIME 1554.29 LOAD: AVG 0.297975 MAX 0.314304 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3796.59 MB LDB: ============== END OF LOAD BALANCING =============== 1554.29 LDB: =============== DONE WITH MIGRATION ================ 1554.29 Info: useSync: 1 useProxySync: 0 PRESSURE: 42656000 287.111 141.698 13.5865 141.698 -73.9289 -24.6476 13.5865 -24.6476 -769.433 GPRESSURE: 42656000 310.558 -53.2792 -76.405 45.466 34.255 -138.523 22.7961 34.8056 -759.639 PRESSAVG: 42656000 -55.1004 20.0808 43.1224 20.0808 50.5778 -38.0545 43.1224 -38.0545 10.8306 GPRESSAVG: 42656000 -56.238 19.6349 42.2155 21.4089 51.852 -39.1431 42.8327 -37.599 11.9293 TIMING: 42656000 CPU: 1552.83, 0.00848487/step Wall: 1552.83, 0.00848487/step, 17.3091 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42656000 1915.2914 10462.9152 6791.8831 91.7309 -67590.0903 -573.5840 0.0000 0.0000 21998.3120 -26903.5417 310.9173 -48901.8537 -26734.4996 312.3889 -185.4171 -138.2755 311752.8970 2.1027 2.5144 PRESSURE: 42656500 117.725 311.058 -261.234 311.058 374.014 -17.3963 -261.234 -17.3963 1351.72 GPRESSURE: 42656500 193.542 261.944 -195.593 136.885 428.617 -45.1638 -184.929 115.35 1221.58 PRESSAVG: 42656500 5.93835 73.7342 -30.1989 73.7342 -15.8018 -0.559842 -30.1989 -0.559842 39.9749 GPRESSAVG: 42656500 5.77034 74.0486 -31.0158 72.8607 -15.6123 0.0396288 -29.8317 -0.847778 41.1608 TIMING: 42656500 CPU: 1557.13, 0.00861268/step Wall: 1557.13, 0.00861268/step, 17.5687 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42656500 1870.6861 10335.4656 6800.1698 78.7107 -67992.4909 -329.7662 0.0000 0.0000 22146.6066 -27090.6184 313.0132 -49237.2250 -26904.2060 312.5008 614.4860 614.5811 311328.4002 10.0371 10.4396 PRESSURE: 42657000 -211.302 221.935 -180.076 221.935 42.552 215.836 -180.076 215.836 -802.421 GPRESSURE: 42657000 -272.055 45.1253 -217.239 312.061 123.248 338.248 -149.612 330.168 -770.038 PRESSAVG: 42657000 -101.791 3.91477 69.5164 3.91477 49.0596 8.73419 69.5164 8.73419 -9.7452 GPRESSAVG: 42657000 -101.07 2.28279 68.6887 6.45902 50.0916 11.2371 68.6177 8.87747 -9.45684 TIMING: 42657000 CPU: 1561.45, 0.00862826/step Wall: 1561.45, 0.00862825/step, 17.5992 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42657000 1835.8520 10290.3821 6795.0276 76.5949 -67677.9855 -603.3340 0.0000 0.0000 21835.6141 -27447.8487 308.6178 -49283.4628 -27274.8295 310.1324 -323.7237 -306.2815 311056.2121 -20.8257 -20.1451 PRESSURE: 42657500 469.154 240 54.0167 240 -371.98 -627.383 54.0167 -627.383 -50.7689 GPRESSURE: 42657500 541.81 261.115 81.7946 180.231 -368.547 -533.829 -184.451 -486.377 -50.9092 PRESSAVG: 42657500 2.38407 17.4078 30.323 17.4078 -9.0169 -73.5102 30.323 -73.5102 -2.33038 GPRESSAVG: 42657500 1.46385 19.2679 30.7058 18.7839 -7.48087 -71.9556 30.7345 -71.3872 -0.973813 TIMING: 42657500 CPU: 1565.69, 0.0084884/step Wall: 1565.69, 0.0084884/step, 17.3128 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42657500 1859.6155 10311.2987 6830.1003 89.0373 -67693.2659 -713.6587 0.0000 0.0000 21854.3815 -27462.4913 308.8830 -49316.8728 -27298.8981 309.4470 15.4685 40.7848 310349.6803 -2.9877 -2.3303 LDB: ============= START OF LOAD BALANCING ============== 1567.67 LDB: ============== END OF LOAD BALANCING =============== 1567.67 LDB: =============== DONE WITH MIGRATION ================ 1567.67 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1568.01 LDB: Largest compute 145 load 0.040615 is 13.5% of average load 0.300643 LDB: Average compute 0.010301 is 3.4% of average load 0.300643 LDB: TIME 1568.02 LOAD: AVG 0.300643 MAX 0.335405 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.59 MB LDB: TIME 1568.02 LOAD: AVG 0.300643 MAX 0.335405 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3796.59 MB LDB: TIME 1568.02 LOAD: AVG 0.300643 MAX 0.317026 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3796.59 MB LDB: ============== END OF LOAD BALANCING =============== 1568.03 LDB: =============== DONE WITH MIGRATION ================ 1568.03 Info: useSync: 1 useProxySync: 0 PRESSURE: 42658000 -88.6051 411.004 168.164 411.004 -235.515 -134.675 168.164 -134.675 -10.7181 GPRESSURE: 42658000 -176.758 236.655 47.2615 308.179 17.5254 -242.291 377.784 -209.744 -146.274 PRESSAVG: 42658000 -7.7659 -9.6787 -33.7443 -9.6787 7.71167 -21.5795 -33.7443 -21.5795 17.1553 GPRESSAVG: 42658000 -7.41193 -11.0115 -34.3508 -9.55511 6.77265 -21.9865 -34.0617 -22.9698 15.4809 TIMING: 42658000 CPU: 1569.95, 0.00851092/step Wall: 1569.95, 0.00851091/step, 17.3575 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42658000 1855.8517 10418.2449 6821.7035 83.1085 -67696.4813 -688.1221 0.0000 0.0000 21826.3200 -27379.3746 308.4864 -49205.6946 -27212.9467 310.0356 -111.6127 -101.8353 310745.1015 5.7003 4.9472 PRESSURE: 42658500 531.469 91.0085 31.0118 91.0085 44.7922 -331.103 31.0118 -331.103 -370.898 GPRESSURE: 42658500 369.724 242.247 12.8686 -5.45053 153.413 -316.004 160.127 -154.266 -279.012 PRESSAVG: 42658500 3.76933 77.7855 11.9423 77.7855 17.6845 -15.8108 11.9423 -15.8108 -16.2057 GPRESSAVG: 42658500 5.34153 80.0631 16.1616 79.2192 17.5504 -16.0655 15.1133 -15.0878 -14.3187 TIMING: 42658500 CPU: 1574.18, 0.00847099/step Wall: 1574.18, 0.00847099/step, 17.2749 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42658500 1864.1353 10270.2954 6781.6373 91.3034 -67695.3410 -762.7157 0.0000 0.0000 21989.7482 -27460.9371 310.7962 -49450.6853 -27282.4540 310.2083 68.4546 81.3751 310648.8956 1.7494 2.8578 PRESSURE: 42659000 145.576 366.238 170.093 366.238 718.705 231.529 170.093 231.529 1116.12 GPRESSURE: 42659000 177.828 445.784 89.1411 289.877 796.394 259.878 69.8659 202.45 995.12 PRESSAVG: 42659000 -16.946 -57.5077 -31.2461 -57.5077 18.0334 45.4029 -31.2461 45.4029 12.8153 GPRESSAVG: 42659000 -18.681 -57.5578 -29.8486 -57.7862 18.8852 44.9567 -33.3606 44.5193 14.3497 TIMING: 42659000 CPU: 1578.42, 0.00847988/step Wall: 1578.42, 0.00847988/step, 17.2919 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42659000 1875.3446 10424.8356 6795.8157 91.9917 -67914.9131 -554.3008 0.0000 0.0000 22081.0843 -27200.1419 312.0872 -49281.2262 -27024.9943 310.4832 660.1338 656.4473 309003.7660 4.6342 4.8513 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 ============== 1581.59 LDB: Largest compute 2961 load 0.042088 is 14.0% of average load 0.300640 LDB: Average compute 0.010330 is 3.4% of average load 0.300640 LDB: TIME 1581.59 LOAD: AVG 0.30064 MAX 0.328143 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.59 MB LDB: TIME 1581.59 LOAD: AVG 0.30064 MAX 0.328143 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3796.59 MB LDB: TIME 1581.59 LOAD: AVG 0.30064 MAX 0.316564 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3796.59 MB LDB: ============== END OF LOAD BALANCING =============== 1581.6 LDB: =============== DONE WITH MIGRATION ================ 1581.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42659500 538.749 57.3377 84.4221 57.3377 -540.859 -266.715 84.4221 -266.715 389.334 GPRESSURE: 42659500 511.317 69.8583 41.971 -24.0329 -469.83 -359.771 7.11131 -384.52 394.771 PRESSAVG: 42659500 74.216 27.6706 35.9849 27.6706 40.3715 23.2834 35.9849 23.2834 -2.2451 GPRESSAVG: 42659500 74.478 29.0812 35.1678 27.394 40.0771 24.2579 36.957 20.1536 -2.63463 TIMING: 42659500 CPU: 1582.69, 0.00852936/step Wall: 1582.69, 0.00852936/step, 17.3916 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42659500 1866.9140 10260.8804 6806.0421 96.2621 -67564.7219 -637.7245 0.0000 0.0000 21857.2555 -27315.0923 308.9236 -49172.3478 -27132.9143 311.2012 129.0744 145.4192 312145.8081 37.4475 37.3068 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 -560.9 256.868 155.362 256.868 -579.636 -256.905 155.362 -256.905 -209.663 GPRESSURE: 42660000 -424.884 104.797 224.128 236.677 -494.066 -299.061 299.88 -160.628 -390.202 PRESSAVG: 42660000 34.9887 2.79677 -10.4725 2.79677 -40.7986 48.5396 -10.4725 48.5396 7.32269 GPRESSAVG: 42660000 33.9638 -0.624405 -8.33334 5.69389 -40.5474 47.6286 -11.5143 49.0916 6.83359 TIMING: 42660000 CPU: 1586.96, 0.0085441/step Wall: 1586.96, 0.0085441/step, 17.4205 hours remaining, 3796.585938 MB of memory 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 1855.7164 10331.3944 6821.0659 87.0330 -67399.5949 -788.0258 0.0000 0.0000 21853.4175 -27238.9934 308.8694 -49092.4109 -27060.2406 310.8533 -450.0662 -436.3842 311785.9278 0.5043 0.0833 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42660000 PRESSURE: 42660500 211.607 267.284 6.59909 267.284 -728.977 135.644 6.59909 135.644 -258.841 GPRESSURE: 42660500 83.5815 119.76 -50.3892 308.198 -591.977 288.879 -196.453 48.1771 -222.472 PRESSAVG: 42660500 27.3501 -7.63892 -6.03883 -7.63892 -35.2847 -56.9894 -6.03883 -56.9894 -45.668 GPRESSAVG: 42660500 28.1624 -7.18207 -5.56492 -6.95695 -36.2217 -57.7187 -4.85591 -57.3753 -46.6599 TIMING: 42660500 CPU: 1591.23, 0.00854408/step Wall: 1591.23, 0.00854408/step, 17.4193 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42660500 1878.5364 10492.3035 6777.8453 74.0821 -67533.5082 -629.2433 0.0000 0.0000 21978.6742 -26961.3100 310.6397 -48939.9842 -26794.9746 311.5075 -258.7371 -243.6223 313043.3216 -17.8675 -18.2398 LDB: ============= START OF LOAD BALANCING ============== 1594.9 LDB: ============== END OF LOAD BALANCING =============== 1594.9 LDB: =============== DONE WITH MIGRATION ================ 1594.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1595.24 LDB: Largest compute 145 load 0.040862 is 13.7% of average load 0.298182 LDB: Average compute 0.010235 is 3.4% of average load 0.298182 LDB: TIME 1595.24 LOAD: AVG 0.298182 MAX 0.325859 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.59 MB LDB: TIME 1595.25 LOAD: AVG 0.298182 MAX 0.325859 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3796.59 MB LDB: TIME 1595.25 LOAD: AVG 0.298182 MAX 0.314561 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3796.59 MB LDB: ============== END OF LOAD BALANCING =============== 1595.25 LDB: =============== DONE WITH MIGRATION ================ 1595.26 Info: useSync: 1 useProxySync: 0 PRESSURE: 42661000 -755.618 -88.4182 109.02 -88.4182 -201.579 8.84776 109.02 8.84776 182.333 GPRESSURE: 42661000 -706.661 -81.6563 -72.092 51.1025 -243.562 -63.7578 97.0746 -92.4706 65.9441 PRESSAVG: 42661000 17.8404 -75.3453 -5.42863 -75.3453 -7.33179 0.643694 -5.42863 0.643694 -10.3138 GPRESSAVG: 42661000 18.487 -73.2632 -3.60415 -76.6633 -9.344 1.88954 -6.92991 0.228462 -9.08236 TIMING: 42661000 CPU: 1595.48, 0.00850325/step Wall: 1595.48, 0.00850325/step, 17.3348 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42661000 1843.9694 10363.0466 6847.4627 78.5747 -67520.1274 -672.6028 0.0000 0.0000 22109.2121 -26950.4648 312.4847 -49059.6769 -26773.1939 310.9737 -258.2878 -294.7596 311537.3713 0.0649 0.0202 PRESSURE: 42661500 -172.988 -84.0386 -196.405 -84.0386 -312.434 -266.549 -196.405 -266.549 -120.628 GPRESSURE: 42661500 -271.666 -101.611 -241.139 -401.857 -252.549 -362.53 -187.361 13.2654 -42.6267 PRESSAVG: 42661500 -51.8114 -71.7397 -32.097 -71.7397 29.7192 -13.6292 -32.097 -13.6292 -14.4212 GPRESSAVG: 42661500 -52.8303 -71.602 -32.6338 -71.2991 30.0893 -14.1635 -30.0458 -14.1985 -14.1236 TIMING: 42661500 CPU: 1599.72, 0.00847261/step Wall: 1599.72, 0.00847261/step, 17.2712 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42661500 1844.5425 10408.2433 6783.7457 92.4907 -67414.1857 -685.0317 0.0000 0.0000 22136.0805 -26834.1148 312.8645 -48970.1953 -26659.8381 312.5220 -202.0168 -188.9472 311228.0634 -12.1711 -12.2882 PRESSURE: 42662000 57.6032 119.185 -358.869 119.185 275.904 -113.664 -358.869 -113.664 129.452 GPRESSURE: 42662000 146.176 -7.59367 -268.892 137.623 105.695 -246.991 -101.942 -111.085 272.528 PRESSAVG: 42662000 7.39333 -49.6534 0.57778 -49.6534 -31.1026 -10.4978 0.57778 -10.4978 19.1216 GPRESSAVG: 42662000 7.55361 -49.7476 1.59902 -50.2023 -31.1752 -10.6591 -0.287085 -9.41896 17.7204 TIMING: 42662000 CPU: 1603.97, 0.00849798/step Wall: 1603.97, 0.00849798/step, 17.3217 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42662000 1868.9383 10554.0812 6772.8633 81.0373 -67867.4623 -610.6293 0.0000 0.0000 22194.7096 -27006.4618 313.6931 -49201.1714 -26829.6161 312.5151 154.3195 174.7997 310763.7258 -1.5292 -1.9671 LDB: ============= START OF LOAD BALANCING ============== 1608.5 LDB: ============== END OF LOAD BALANCING =============== 1608.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1608.5 LDB: ============= START OF LOAD BALANCING ============== 1608.84 LDB: Largest compute 145 load 0.042085 is 14.1% of average load 0.299172 LDB: Average compute 0.010265 is 3.4% of average load 0.299172 LDB: TIME 1608.85 LOAD: AVG 0.299172 MAX 0.328862 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.59 MB LDB: TIME 1608.85 LOAD: AVG 0.299172 MAX 0.328862 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3796.59 MB LDB: TIME 1608.85 LOAD: AVG 0.299172 MAX 0.31541 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3796.59 MB LDB: ============== END OF LOAD BALANCING =============== 1608.86 LDB: =============== DONE WITH MIGRATION ================ 1608.86 Info: useSync: 1 useProxySync: 0 PRESSURE: 42662500 476.983 -1.86496 147.819 -1.86496 225.912 314.835 147.819 314.835 618.138 GPRESSURE: 42662500 495.397 150.253 157.275 -45.8138 326.957 108.791 162.66 365.226 580.153 PRESSAVG: 42662500 5.63578 -24.7925 73.8052 -24.7925 74.6065 -60.6639 73.8052 -60.6639 -21.0253 GPRESSAVG: 42662500 5.30554 -22.3349 74.1577 -23.0327 75.0994 -60.367 72.7942 -61.8001 -19.5742 TIMING: 42662500 CPU: 1608.24, 0.00854945/step Wall: 1608.24, 0.00854945/step, 17.4254 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42662500 1857.6215 10498.5458 6799.7080 68.6480 -67804.6619 -573.1610 0.0000 0.0000 21967.3459 -27185.9536 310.4796 -49153.2996 -27019.8978 311.0098 440.3443 467.5022 310469.7949 19.7390 20.2769 PRESSURE: 42663000 31.3979 -81.221 64.0615 -81.221 11.1255 -382.978 64.0615 -382.978 -405.277 GPRESSURE: 42663000 14.4548 -122.446 175.527 55.6047 -22.7953 -229.726 41.8184 -128.884 -314.566 PRESSAVG: 42663000 -44.4411 -33.9992 20.5515 -33.9992 97.0157 -7.53728 20.5515 -7.53728 -19.3857 GPRESSAVG: 42663000 -43.323 -37.218 21.316 -34.5404 96.1412 -6.88184 20.1123 -5.37154 -17.7879 TIMING: 42663000 CPU: 1612.47, 0.00845662/step Wall: 1612.47, 0.00845662/step, 17.2351 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42663000 1957.9117 10473.9853 6752.4151 71.7395 -67866.6740 -507.4806 0.0000 0.0000 21857.0980 -27261.0050 308.9214 -49118.1030 -27093.0930 310.9211 -120.9178 -107.6356 311730.8625 11.0630 11.6768 PRESSURE: 42663500 -163.253 -364.374 -51.8303 -364.374 204.469 292.381 -51.8303 292.381 99.8972 GPRESSURE: 42663500 -138.1 -285.937 -46.0682 -350.587 238.148 249.771 25.6281 229.185 159.164 PRESSAVG: 42663500 -36.3435 -75.4502 1.12957 -75.4502 25.8824 -11.2065 1.12957 -11.2065 -2.10306 GPRESSAVG: 42663500 -35.7284 -75.5169 2.41741 -76.0201 25.5814 -10.7693 1.79203 -12.3482 -1.30654 TIMING: 42663500 CPU: 1616.71, 0.0084768/step Wall: 1616.71, 0.0084768/step, 17.275 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42663500 1856.9189 10307.3836 6761.4479 77.8792 -67836.7585 -588.4231 0.0000 0.0000 21947.7411 -27473.8109 310.2025 -49421.5519 -27301.8846 310.0589 47.0377 86.4038 311349.6648 -4.1881 -3.8178 LDB: ============= START OF LOAD BALANCING ============== 1622.09 LDB: ============== END OF LOAD BALANCING =============== 1622.09 LDB: =============== DONE WITH MIGRATION ================ 1622.09 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1622.44 LDB: Largest compute 87 load 0.041479 is 13.8% of average load 0.299852 LDB: Average compute 0.010270 is 3.4% of average load 0.299852 LDB: TIME 1622.44 LOAD: AVG 0.299852 MAX 0.328456 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.59 MB LDB: TIME 1622.44 LOAD: AVG 0.299852 MAX 0.328456 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3796.59 MB LDB: TIME 1622.45 LOAD: AVG 0.299852 MAX 0.31629 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3796.59 MB LDB: ============== END OF LOAD BALANCING =============== 1622.45 LDB: =============== DONE WITH MIGRATION ================ 1622.45 Info: useSync: 1 useProxySync: 0 PRESSURE: 42664000 240.134 -233.804 147.101 -233.804 -369.762 -260.761 147.101 -260.761 614.846 GPRESSURE: 42664000 182.149 -315.308 275.979 -448.862 -207.915 -470.658 260.489 -438.717 561.898 PRESSAVG: 42664000 12.5021 -70.699 60.0482 -70.699 -16.7071 -61.8737 60.0482 -61.8737 -24.742 GPRESSAVG: 42664000 11.2287 -73.48 58.8453 -71.6778 -19.2452 -62.5195 60.7703 -63.6693 -23.5574 TIMING: 42664000 CPU: 1620.99, 0.00856107/step Wall: 1620.99, 0.00856107/step, 17.4456 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42664000 1818.6013 10285.6006 6793.8881 87.5524 -68012.5978 -438.4735 0.0000 0.0000 22023.7008 -27441.7282 311.2761 -49465.4290 -27260.1448 310.0216 161.7393 178.7104 310753.2899 -9.6490 -10.5246 PRESSURE: 42664500 -443.977 -169.818 -114.847 -169.818 16.428 -121.468 -114.847 -121.468 288.18 GPRESSURE: 42664500 -257.144 -179.132 51.0297 -352.503 -69.2259 -333.077 -242.97 -131.518 270.268 PRESSAVG: 42664500 -9.73537 -115.601 111.118 -115.601 -36.4741 39.6016 111.118 39.6016 21.0651 GPRESSAVG: 42664500 -7.59731 -114.093 110.989 -113.728 -36.7682 39.5899 110.516 40.9902 19.5661 TIMING: 42664500 CPU: 1625.2, 0.00841358/step Wall: 1625.2, 0.00841357/step, 17.1438 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42664500 1836.4412 10294.2239 6810.1370 78.7466 -67895.8433 -542.6200 0.0000 0.0000 21807.3633 -27611.5512 308.2185 -49418.9145 -27444.1488 309.7495 -46.4562 -18.7007 311880.0419 -8.3815 -8.2664 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: 42665000 -169.994 -107.712 184.71 -107.712 -124.246 -2.74292 184.71 -2.74292 -87.7998 GPRESSURE: 42665000 -166.022 -84.0433 118.844 -142.252 -149.027 -14.3924 11.8352 -5.59507 -84.1056 PRESSAVG: 42665000 -13.8205 -44.0587 51.0582 -44.0587 17.7527 -16.9938 51.0582 -16.9938 -26.5978 GPRESSAVG: 42665000 -13.2583 -45.0764 51.3833 -43.699 16.0757 -16.9681 50.3133 -15.9559 -25.7234 TIMING: 42665000 CPU: 1629.43, 0.00846892/step Wall: 1629.43, 0.00846893/step, 17.2554 hours remaining, 3796.585938 MB of memory 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 1870.4781 10471.8673 6754.4640 87.7420 -68044.9929 -444.1979 0.0000 0.0000 21894.9883 -27409.6512 309.4569 -49304.6394 -27235.4631 308.9115 -127.3467 -133.0514 311848.0934 -7.5552 -7.6353 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42665000 PRESSURE: 42665500 178.409 -123.783 8.70433 -123.783 125.255 -91.2413 8.70433 -91.2413 26.6225 GPRESSURE: 42665500 166.428 -36.9814 78.3639 -168.277 237.077 26.8575 -58.6454 -153.244 20.9465 PRESSAVG: 42665500 -7.10176 -6.69644 -3.69008 -6.69644 -35.0034 -12.4932 -3.69008 -12.4932 -37.0943 GPRESSAVG: 42665500 -8.88937 -4.55409 -4.67548 -6.37633 -35.617 -11.9904 -1.21929 -11.8637 -34.4799 TIMING: 42665500 CPU: 1633.67, 0.00847432/step Wall: 1633.67, 0.00847432/step, 17.2653 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42665500 1845.4047 10375.5271 6806.2768 82.2391 -67827.8932 -508.1464 0.0000 0.0000 21850.1273 -27376.4649 308.8229 -49226.5921 -27208.6498 309.4432 110.0955 141.4840 311724.3035 -26.3998 -26.3288 LDB: ============= START OF LOAD BALANCING ============== 1635.64 LDB: ============== END OF LOAD BALANCING =============== 1635.64 LDB: =============== DONE WITH MIGRATION ================ 1635.64 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1635.98 LDB: Largest compute 2961 load 0.037556 is 12.6% of average load 0.297646 LDB: Average compute 0.010215 is 3.4% of average load 0.297646 LDB: TIME 1635.99 LOAD: AVG 0.297646 MAX 0.326406 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.59 MB LDB: TIME 1635.99 LOAD: AVG 0.297646 MAX 0.326406 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3796.59 MB LDB: TIME 1635.99 LOAD: AVG 0.297646 MAX 0.313945 PROXIES: TOTAL 1107 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.59 MB LDB: ============== END OF LOAD BALANCING =============== 1636 LDB: =============== DONE WITH MIGRATION ================ 1636 Info: useSync: 1 useProxySync: 0 PRESSURE: 42666000 -379.012 384.177 117.164 384.177 80.553 -275.78 117.164 -275.78 705.47 GPRESSURE: 42666000 -284.709 232.409 -13.9803 334.778 212.353 -275.289 37.3762 89.1156 505.584 PRESSAVG: 42666000 -32.08 -14.5686 54.1521 -14.5686 21.2902 -4.80532 54.1521 -4.80532 8.79656 GPRESSAVG: 42666000 -32.768 -14.3116 54.8467 -14.4635 21.2556 -5.03727 53.0337 -4.96769 8.23567 TIMING: 42666000 CPU: 1637.93, 0.00852351/step Wall: 1637.93, 0.0085235/step, 17.3643 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42666000 1901.7763 10375.3655 6776.5814 85.9814 -67824.5726 -512.9610 0.0000 0.0000 21857.1635 -27340.6656 308.9223 -49197.8290 -27171.5685 309.9874 135.6703 144.4096 311322.3558 -0.6644 -1.0922 PRESSURE: 42666500 -61.424 -30.4895 -57.3883 -30.4895 444.444 -40.3203 -57.3883 -40.3203 341.962 GPRESSURE: 42666500 35.4216 72.9055 -35.4562 -68.3363 495.059 -210.377 -28.864 213.834 280.533 PRESSAVG: 42666500 -30.7783 -28.4622 30.2851 -28.4622 40.9436 3.65232 30.2851 3.65232 -1.11655 GPRESSAVG: 42666500 -31.0753 -28.9815 30.8087 -28.0672 40.4608 3.01306 29.4194 3.42969 -0.825918 TIMING: 42666500 CPU: 1642.2, 0.00853191/step Wall: 1642.2, 0.00853191/step, 17.3802 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42666500 1851.3705 10413.1746 6817.6385 99.6292 -67594.0279 -519.4521 0.0000 0.0000 21851.0570 -27080.6103 308.8360 -48931.6673 -26917.6720 310.9074 241.6605 270.3377 311515.4134 3.0162 2.8532 PRESSURE: 42667000 -149.153 -90.6568 62.9758 -90.6568 123.264 223.228 62.9758 223.228 -147.486 GPRESSURE: 42667000 -13.3054 -43.3562 169.405 -158.056 83.1505 304.179 44.647 103.462 -159.043 PRESSAVG: 42667000 10.4682 -83.6257 -6.00846 -83.6257 25.808 -11.5405 -6.00846 -11.5405 6.48214 GPRESSAVG: 42667000 11.364 -83.3222 -5.94025 -83.1063 24.4485 -9.44312 -5.42519 -11.9126 5.62554 TIMING: 42667000 CPU: 1646.51, 0.0086239/step Wall: 1646.51, 0.0086239/step, 17.5664 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42667000 1874.0359 10343.6587 6745.7118 82.2252 -67660.5004 -630.4317 0.0000 0.0000 21983.3308 -27261.9697 310.7055 -49245.3005 -27086.1804 310.4235 -57.7916 -29.7326 311008.1203 14.2528 13.8127 LDB: ============= START OF LOAD BALANCING ============== 1649.34 LDB: ============== END OF LOAD BALANCING =============== 1649.34 LDB: =============== DONE WITH MIGRATION ================ 1649.34 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1649.68 LDB: Largest compute 1114 load 0.037917 is 12.7% of average load 0.298257 LDB: Average compute 0.010251 is 3.4% of average load 0.298257 LDB: TIME 1649.68 LOAD: AVG 0.298257 MAX 0.327729 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.59 MB LDB: TIME 1649.69 LOAD: AVG 0.298257 MAX 0.327729 PROXIES: TOTAL 1107 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.59 MB LDB: TIME 1649.69 LOAD: AVG 0.298257 MAX 0.314527 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.59 MB LDB: ============== END OF LOAD BALANCING =============== 1649.69 LDB: =============== DONE WITH MIGRATION ================ 1649.69 Info: useSync: 1 useProxySync: 0 PRESSURE: 42667500 227.105 -89.4355 93.5861 -89.4355 -339.707 -245.506 93.5861 -245.506 -0.729721 GPRESSURE: 42667500 291.474 23.3406 11.8304 -229.793 -215.987 -265.431 38.2464 -121.745 -171.709 PRESSAVG: 42667500 41.1286 -35.9596 95.1847 -35.9596 19.0302 28.776 95.1847 28.776 12.3869 GPRESSAVG: 42667500 40.7492 -32.0708 94.8667 -35.9498 19.1137 29.7324 96.7816 27.856 14.3074 TIMING: 42667500 CPU: 1650.77, 0.00853051/step Wall: 1650.77, 0.00853051/step, 17.375 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42667500 1872.3444 10269.8400 6780.0059 79.6445 -67545.4509 -821.8010 0.0000 0.0000 21860.0303 -27505.3868 308.9628 -49365.4171 -27329.7689 309.6608 -37.7772 -32.0741 309885.9884 24.1819 24.7234 PRESSURE: 42668000 -246.78 -185.108 -84.2733 -185.108 376.327 -73.7004 -84.2733 -73.7004 -280.01 GPRESSURE: 42668000 -14.6536 -234.688 69.2341 -151.605 195.553 32.4919 56.4256 0.584325 -271.72 PRESSAVG: 42668000 -0.109986 23.6566 -7.15413 23.6566 -37.204 -5.23866 -7.15413 -5.23866 5.3468 GPRESSAVG: 42668000 1.28649 21.8188 -6.34795 23.5563 -35.5064 -5.16139 -9.54294 -3.07239 4.60974 TIMING: 42668000 CPU: 1654.99, 0.00843323/step Wall: 1654.99, 0.00843323/step, 17.1757 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42668000 1904.1996 10435.3927 6787.0419 72.5940 -67929.2433 -590.5840 0.0000 0.0000 22052.9963 -27267.6028 311.6902 -49320.5991 -27095.6927 310.1720 -50.1543 -30.2735 310689.7212 -10.6557 -9.8701 PRESSURE: 42668500 -390.892 -136.634 -140.693 -136.634 -423.646 -65.4099 -140.693 -65.4099 -255.294 GPRESSURE: 42668500 -376.945 -231.552 -116.58 -78.0866 -411.533 -92.3564 68.7681 -13.7567 -241.656 PRESSAVG: 42668500 -42.4855 -28.725 -5.37161 -28.725 43.7055 -60.8349 -5.37161 -60.8349 -24.0911 GPRESSAVG: 42668500 -44.4413 -30.3664 -6.58331 -29.2118 44.5351 -59.3929 -4.79677 -62.2729 -24.8966 TIMING: 42668500 CPU: 1659.22, 0.00844978/step Wall: 1659.22, 0.00844978/step, 17.2082 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42668500 1844.4840 10376.5305 6849.2475 84.7707 -67439.0715 -879.5490 0.0000 0.0000 21786.2131 -27377.3747 307.9195 -49163.5878 -27206.9796 310.8266 -356.6108 -343.3780 309885.6800 -7.6237 -8.2676 LDB: ============= START OF LOAD BALANCING ============== 1662.88 LDB: ============== END OF LOAD BALANCING =============== 1662.88 LDB: =============== DONE WITH MIGRATION ================ 1662.88 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1663.22 LDB: Largest compute 87 load 0.038759 is 13.0% of average load 0.298701 LDB: Average compute 0.010294 is 3.4% of average load 0.298701 LDB: TIME 1663.22 LOAD: AVG 0.298701 MAX 0.323991 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.59 MB LDB: TIME 1663.22 LOAD: AVG 0.298701 MAX 0.323991 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.59 MB LDB: TIME 1663.23 LOAD: AVG 0.298701 MAX 0.314591 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.59 MB LDB: ============== END OF LOAD BALANCING =============== 1663.23 LDB: =============== DONE WITH MIGRATION ================ 1663.23 Info: useSync: 1 useProxySync: 0 PRESSURE: 42669000 -257.253 -2.97535 152.541 -2.97535 245.042 66.5994 152.541 66.5994 -658.898 GPRESSURE: 42669000 -251.107 167.984 143.712 -70.5767 44.9912 4.70545 105.583 44.5317 -493.972 PRESSAVG: 42669000 -54.1517 27.3794 -25.8477 27.3794 -3.56346 -13.4558 -25.8477 -13.4558 12.758 GPRESSAVG: 42669000 -54.4423 27.2144 -24.7113 25.8473 -4.97849 -13.9489 -27.2121 -12.1951 15.3236 TIMING: 42669000 CPU: 1663.44, 0.00845877/step Wall: 1663.44, 0.00845877/step, 17.2254 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42669000 1850.6743 10519.4337 6771.4842 80.3815 -68013.7189 -473.7680 0.0000 0.0000 21971.2246 -27294.2886 310.5344 -49265.5131 -27117.7809 311.2795 -223.7028 -233.3625 310618.0492 -14.9857 -14.6991 PRESSURE: 42669500 10.4886 290.914 195.816 290.914 164.424 -433.559 195.816 -433.559 197.446 GPRESSURE: 42669500 115.671 129.738 221.897 72.0282 82.8437 -355.548 113.01 -361.398 162.19 PRESSAVG: 42669500 -23.0282 -30.6519 -7.25509 -30.6519 77.0958 49.8664 -7.25509 49.8664 -14.2798 GPRESSAVG: 42669500 -23.6303 -31.6971 -9.04729 -29.7215 77.1493 49.3307 -6.71683 51.2225 -14.7419 TIMING: 42669500 CPU: 1667.64, 0.00839714/step Wall: 1667.64, 0.00839714/step, 17.0987 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42669500 1862.6415 10490.0971 6816.4771 87.8607 -67778.5384 -577.7100 0.0000 0.0000 21881.8861 -27217.2860 309.2717 -49099.1722 -27043.9530 310.8207 124.1194 120.2351 311897.6447 13.2626 12.9257 WRITING COORDINATES TO DCD FILE AT STEP 42670000 WRITING COORDINATES TO RESTART FILE AT STEP 42670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42670000 425.907 -133.62 -148.633 -133.62 -301.598 -288.749 -148.633 -288.749 -286.811 GPRESSURE: 42670000 515.198 4.67372 -98.2031 2.04772 -355.344 -320.605 -242.445 -202.626 -263.189 PRESSAVG: 42670000 -9.25941 1.507 -59.239 1.507 -44.3574 23.3965 -59.239 23.3965 -39.1699 GPRESSAVG: 42670000 -8.8831 2.63022 -56.555 0.0111397 -45.8665 26.5682 -60.3577 26.1768 -38.8635 TIMING: 42670000 CPU: 1671.9, 0.0085135/step Wall: 1671.9, 0.0085135/step, 17.3344 hours remaining, 3796.585938 MB of memory 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 1811.1378 10411.5442 6815.3576 80.0997 -67876.4683 -468.1783 0.0000 0.0000 21874.0309 -27352.4765 309.1607 -49226.5074 -27186.3671 310.4290 -54.1669 -34.4449 310568.3785 -30.9289 -31.2044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42670000 LDB: ============= START OF LOAD BALANCING ============== 1676.46 LDB: ============== END OF LOAD BALANCING =============== 1676.46 LDB: =============== DONE WITH MIGRATION ================ 1676.46 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1676.81 LDB: Largest compute 2926 load 0.040777 is 13.6% of average load 0.300353 LDB: Average compute 0.010271 is 3.4% of average load 0.300353 LDB: TIME 1676.81 LOAD: AVG 0.300353 MAX 0.330921 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.59 MB LDB: TIME 1676.81 LOAD: AVG 0.300353 MAX 0.330921 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.59 MB LDB: TIME 1676.82 LOAD: AVG 0.300353 MAX 0.316787 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.59 MB LDB: ============== END OF LOAD BALANCING =============== 1676.82 LDB: =============== DONE WITH MIGRATION ================ 1676.82 Info: useSync: 1 useProxySync: 0 PRESSURE: 42670500 -443.269 -115.449 75.4906 -115.449 -523.074 516.364 75.4906 516.364 -267.893 GPRESSURE: 42670500 -477.912 -76.5472 -5.8748 -38.6969 -512.11 533.352 286.634 519.939 -194.48 PRESSAVG: 42670500 -5.90102 29.8284 -36.3775 29.8284 9.9964 -6.02423 -36.3775 -6.02423 15.1604 GPRESSAVG: 42670500 -6.29028 27.9095 -37.8106 30.6876 10.6989 -8.81243 -36.8587 -5.87856 15.7541 TIMING: 42670500 CPU: 1676.21, 0.00862657/step Wall: 1676.21, 0.00862657/step, 17.5635 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42670500 1879.5296 10380.7993 6743.8648 92.9864 -67661.9572 -762.5391 0.0000 0.0000 21979.5371 -27347.7790 310.6519 -49327.3161 -27179.5277 309.7998 -411.4121 -394.8341 311404.6927 6.4186 6.7209 PRESSURE: 42671000 388.181 327.366 481.943 327.366 315.309 -42.6227 481.943 -42.6227 331.59 GPRESSURE: 42671000 272.796 229.982 527.53 370.436 351.899 79.629 473.981 -74.5789 443.076 PRESSAVG: 42671000 36.9629 -2.0045 73.0363 -2.0045 -33.3132 -41.4322 73.0363 -41.4322 28.1703 GPRESSAVG: 42671000 35.8382 -1.44927 71.6624 -1.52284 -33.5236 -42.2698 73.8598 -40.4303 28.6129 TIMING: 42671000 CPU: 1680.46, 0.00849636/step Wall: 1680.46, 0.00849636/step, 17.2972 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42671000 1855.1222 10402.5033 6832.1738 86.5326 -67708.4737 -649.8127 0.0000 0.0000 22178.6892 -27003.2653 313.4667 -49181.9545 -26822.4048 311.2316 345.0266 355.9237 311272.1183 10.6067 10.3092 PRESSURE: 42671500 -202.116 96.6373 -100.108 96.6373 -319.269 -64.6436 -100.108 -64.6436 -249.661 GPRESSURE: 42671500 -213.053 -37.7411 -29.9634 155.963 -181.375 -77.0419 -52.3884 114.633 -340.44 PRESSAVG: 42671500 -28.467 14.96 8.71643 14.96 29.1973 34.0143 8.71643 34.0143 -26.8408 GPRESSAVG: 42671500 -28.0346 15.7258 6.56956 14.1905 26.4963 34.2208 10.4843 36.006 -25.8173 TIMING: 42671500 CPU: 1684.7, 0.00848075/step Wall: 1684.7, 0.00848075/step, 17.2642 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42671500 1868.8359 10326.3066 6791.8150 84.0078 -67836.9591 -682.1820 0.0000 0.0000 22078.7734 -27369.4025 312.0545 -49448.1758 -27203.2069 310.9064 -257.0156 -244.9562 310341.4038 -8.7035 -9.1185 LDB: ============= START OF LOAD BALANCING ============== 1690.05 LDB: ============== END OF LOAD BALANCING =============== 1690.05 LDB: =============== DONE WITH MIGRATION ================ 1690.05 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1690.38 LDB: Largest compute 3195 load 0.038847 is 13.0% of average load 0.298278 LDB: Average compute 0.010244 is 3.4% of average load 0.298278 LDB: TIME 1690.39 LOAD: AVG 0.298278 MAX 0.320174 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.59 MB LDB: TIME 1690.39 LOAD: AVG 0.298278 MAX 0.320174 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.59 MB LDB: TIME 1690.39 LOAD: AVG 0.298278 MAX 0.314612 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.59 MB LDB: ============== END OF LOAD BALANCING =============== 1690.39 LDB: =============== DONE WITH MIGRATION ================ 1690.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42672000 -121.158 -351.05 -268.212 -351.05 -218.554 330.968 -268.212 330.968 -191.952 GPRESSURE: 42672000 -156.134 -161.853 -386.305 -236.221 -202.447 264.218 -258.983 231.897 -203.855 PRESSAVG: 42672000 -11.0093 -25.3588 -27.9423 -25.3588 -30.6435 -22.4896 -27.9423 -22.4896 -23.6192 GPRESSAVG: 42672000 -12.1778 -23.1463 -28.2692 -25.3031 -29.4528 -23.0491 -30.7874 -22.0103 -22.7526 TIMING: 42672000 CPU: 1688.93, 0.00846599/step Wall: 1688.93, 0.00846599/step, 17.233 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42672000 1886.5234 10265.1481 6807.3724 93.7019 -67801.7184 -475.2409 0.0000 0.0000 21910.4343 -27313.7791 309.6752 -49224.2134 -27137.6384 309.9932 -177.2212 -187.4786 311083.0243 -21.7573 -21.4611 PRESSURE: 42672500 -215.424 50.686 216.471 50.686 -731.405 -25.3285 216.471 -25.3285 -462.035 GPRESSURE: 42672500 -293.087 89.5184 82.1131 270.747 -662.031 181.814 351.388 -116.711 -383.416 PRESSAVG: 42672500 -20.1397 -54.1047 20.2807 -54.1047 12.0806 -12.118 20.2807 -12.118 4.43921 GPRESSAVG: 42672500 -19.7877 -54.3483 22.2024 -52.2468 12.9028 -11.6321 22.001 -12.8899 6.45489 TIMING: 42672500 CPU: 1693.21, 0.00855007/step Wall: 1693.21, 0.00855007/step, 17.403 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42672500 1910.9105 10388.4007 6779.5898 98.0348 -67286.0709 -858.9822 0.0000 0.0000 21991.5166 -26976.6007 310.8212 -48968.1173 -26803.5822 311.3704 -469.6216 -446.1781 311923.9682 -1.2066 -0.1433 PRESSURE: 42673000 235.4 10.9438 -92.4312 10.9438 208.323 90.9103 -92.4312 90.9103 105.132 GPRESSURE: 42673000 311.832 -122.227 -136.204 158.734 175.211 -19.771 -215.206 -44.3025 117.913 PRESSAVG: 42673000 -20.9244 -16.5999 -5.82621 -16.5999 -8.40905 11.8432 -5.82621 11.8432 17.7292 GPRESSAVG: 42673000 -21.2917 -17.028 -3.88984 -14.7656 -6.60869 12.2363 -7.02587 13.6313 17.8767 TIMING: 42673000 CPU: 1697.49, 0.00855646/step Wall: 1697.49, 0.00855646/step, 17.4148 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42673000 1845.3073 10360.8121 6822.2160 79.2059 -67711.6204 -482.1438 0.0000 0.0000 22134.1908 -26952.0321 312.8377 -49086.2228 -26777.0703 311.4921 182.9519 201.6519 311692.3800 -3.8681 -3.3412 PRESSURE: 42673500 415.655 100.83 -84.5562 100.83 581.091 -84.9058 -84.5562 -84.9058 -81.4219 GPRESSURE: 42673500 529.366 111.773 -63.6757 71.2028 338.61 -174.261 58.9169 69.949 73.9485 PRESSAVG: 42673500 49.1124 -27.9559 -17.1825 -27.9559 -19.1425 -84.9194 -17.1825 -84.9194 -28.8909 GPRESSAVG: 42673500 46.8651 -28.294 -18.4253 -28.6912 -18.6496 -84.6427 -17.3774 -83.4526 -28.2706 TIMING: 42673500 CPU: 1701.71, 0.00844996/step Wall: 1701.71, 0.00844996/step, 17.1969 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42673500 1871.6785 10326.3484 6755.0131 84.6490 -67453.7284 -764.2274 0.0000 0.0000 22095.3710 -27084.8959 312.2891 -49180.2669 -26910.0492 311.9034 305.1082 313.9749 311270.0381 0.3597 -0.0184 LDB: ============= START OF LOAD BALANCING ============== 1703.69 LDB: ============== END OF LOAD BALANCING =============== 1703.69 LDB: =============== DONE WITH MIGRATION ================ 1703.69 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1704.03 LDB: Largest compute 1400 load 0.040541 is 13.5% of average load 0.299902 LDB: Average compute 0.010252 is 3.4% of average load 0.299902 LDB: TIME 1704.03 LOAD: AVG 0.299902 MAX 0.324535 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.59 MB LDB: TIME 1704.04 LOAD: AVG 0.299902 MAX 0.324535 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.59 MB LDB: TIME 1704.04 LOAD: AVG 0.299902 MAX 0.316141 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.59 MB LDB: ============== END OF LOAD BALANCING =============== 1704.04 LDB: =============== DONE WITH MIGRATION ================ 1704.04 Info: useSync: 1 useProxySync: 0 PRESSURE: 42674000 414.982 63.466 -104.859 63.466 -288.972 110.137 -104.859 110.137 627.439 GPRESSURE: 42674000 422.45 -53.622 -23.7577 -64.1109 -124.966 34.0807 -200.986 126.027 541.161 PRESSAVG: 42674000 32.5334 10.9485 -10.168 10.9485 -36.644 -27.6755 -10.168 -27.6755 -7.32049 GPRESSAVG: 42674000 32.8658 12.4725 -10.9068 9.2039 -37.5117 -29.7554 -11.1179 -27.0964 -7.48193 TIMING: 42674000 CPU: 1705.98, 0.00853966/step Wall: 1705.98, 0.00853966/step, 17.3782 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42674000 1900.7718 10290.3468 6776.8163 80.0017 -67755.1618 -408.1178 0.0000 0.0000 21935.6202 -27179.7228 310.0312 -49115.3430 -27010.4107 311.7209 251.1496 279.5483 311259.2003 -3.8104 -4.0426 PRESSURE: 42674500 -393.441 182.252 -84.2223 182.252 119.747 96.5708 -84.2223 96.5708 -119.512 GPRESSURE: 42674500 -240.907 -307.083 47.4429 265.672 94.553 -34.7165 -31.1213 205.905 -191.52 PRESSAVG: 42674500 15.0119 -9.71912 16.1169 -9.71912 -53.8771 -24.1576 16.1169 -24.1576 21.0255 GPRESSAVG: 42674500 14.512 -9.0934 16.5212 -7.73241 -53.6173 -24.9116 14.2475 -24.4465 19.3384 TIMING: 42674500 CPU: 1710.26, 0.00854783/step Wall: 1710.26, 0.00854783/step, 17.3936 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42674500 1794.5877 10309.1683 6846.9377 75.5574 -67485.1186 -886.0285 0.0000 0.0000 21945.9257 -27398.9703 310.1769 -49344.8961 -27232.8855 309.5325 -131.0688 -112.6246 310944.2180 -5.9466 -6.5890 WRITING COORDINATES TO DCD FILE AT STEP 42675000 WRITING COORDINATES TO RESTART FILE AT STEP 42675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42675000 -343.184 8.85813 -159.157 8.85813 74.2777 -152.999 -159.157 -152.999 -40.4788 GPRESSURE: 42675000 -253.64 -6.46831 -113.446 -110.075 66.8835 -193.841 -273.685 -135.01 -48.7089 PRESSAVG: 42675000 12.8057 -46.2147 -45.8247 -46.2147 37.564 26.5222 -45.8247 26.5222 -4.64575 GPRESSAVG: 42675000 13.15 -47.7907 -44.6054 -45.0695 34.3142 29.1471 -43.8352 25.6387 -3.86079 TIMING: 42675000 CPU: 1714.55, 0.00859011/step Wall: 1714.55, 0.00859011/step, 17.4785 hours remaining, 3796.585938 MB of memory 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 1883.1657 10391.6407 6858.3475 87.9442 -67761.9078 -734.1553 0.0000 0.0000 21975.9497 -27299.0153 310.6012 -49274.9650 -27137.6165 309.7258 -103.1283 -78.4884 310466.0594 15.2413 14.5345 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42675000 LDB: ============= START OF LOAD BALANCING ============== 1717.39 LDB: ============== END OF LOAD BALANCING =============== 1717.39 LDB: =============== DONE WITH MIGRATION ================ 1717.39 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1717.73 LDB: Largest compute 2926 load 0.038171 is 12.7% of average load 0.299558 LDB: Average compute 0.010264 is 3.4% of average load 0.299558 LDB: TIME 1717.74 LOAD: AVG 0.299558 MAX 0.328874 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.59 MB LDB: TIME 1717.74 LOAD: AVG 0.299558 MAX 0.328874 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.59 MB LDB: TIME 1717.74 LOAD: AVG 0.299558 MAX 0.316013 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.59 MB LDB: ============== END OF LOAD BALANCING =============== 1717.74 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1717.75 PRESSURE: 42675500 -191.033 -306.48 166.492 -306.48 105.307 -317.404 166.492 -317.404 -785.57 GPRESSURE: 42675500 -213.349 -147.27 78.9842 -257.27 -16.677 -357.04 99.2995 -266.427 -596.289 PRESSAVG: 42675500 -16.3081 -54.1994 -11.7071 -54.1994 17.8767 1.3653 -11.7071 1.3653 12.0901 GPRESSAVG: 42675500 -17.0673 -52.4167 -14.5874 -57.0413 17.3739 -0.347882 -9.73894 0.969716 13.3182 TIMING: 42675500 CPU: 1718.84, 0.00856757/step Wall: 1718.84, 0.00856757/step, 17.4314 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42675500 1950.1801 10401.7813 6832.4263 86.8706 -67730.2255 -688.7200 0.0000 0.0000 21899.7602 -27247.9269 309.5244 -49147.6871 -27076.5514 309.9661 -290.4321 -275.4382 311312.5293 4.5529 4.5416 PRESSURE: 42676000 293.393 -177.003 161.498 -177.003 691.511 119.069 161.498 119.069 102.325 GPRESSURE: 42676000 264.944 -99.254 291.526 -231.113 875.535 208.255 222.779 -154.007 -47.9238 PRESSAVG: 42676000 60.6686 -0.0721726 18.3129 -0.0721727 -32.7933 31.2552 18.3129 31.2552 19.4764 GPRESSAVG: 42676000 62.3784 -0.244216 19.9986 0.911878 -32.7376 31.2344 17.1026 31.0761 18.6895 TIMING: 42676000 CPU: 1723.11, 0.00854389/step Wall: 1723.11, 0.00854389/step, 17.3821 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42676000 1879.1827 10307.7678 6815.0604 100.6863 -67989.3050 -535.2199 0.0000 0.0000 22173.3920 -27248.4358 313.3918 -49421.8278 -27077.5401 311.1095 362.4100 364.1850 309513.5017 15.7839 16.1101 PRESSURE: 42676500 111.887 61.8272 355.414 61.8272 -138.013 -389.666 355.414 -389.666 -247.713 GPRESSURE: 42676500 39.3188 -78.4695 353.648 39.9276 -68.5685 -462.28 393.959 -347.13 -237.881 PRESSAVG: 42676500 64.4246 -34.6357 -24.7578 -34.6357 -99.6525 -15.9849 -24.7578 -15.9849 9.76688 GPRESSAVG: 42676500 64.411 -37.6517 -27.9658 -34.1545 -100.078 -17.3832 -21.5785 -16.2342 9.37669 TIMING: 42676500 CPU: 1727.38, 0.00853499/step Wall: 1727.38, 0.00853499/step, 17.3628 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42676500 1870.4785 10374.7543 6856.8776 89.5545 -67714.3060 -704.5511 0.0000 0.0000 22045.8082 -27181.3841 311.5886 -49227.1923 -27010.7879 310.7819 -91.2797 -89.0437 310568.1553 -8.4870 -8.7634 LDB: ============= START OF LOAD BALANCING ============== 1731.06 LDB: ============== END OF LOAD BALANCING =============== 1731.06 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1731.06 LDB: ============= START OF LOAD BALANCING ============== 1731.41 LDB: Largest compute 3195 load 0.041120 is 13.7% of average load 0.300682 LDB: Average compute 0.010292 is 3.4% of average load 0.300682 LDB: TIME 1731.41 LOAD: AVG 0.300682 MAX 0.331234 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.59 MB LDB: TIME 1731.41 LOAD: AVG 0.300682 MAX 0.331234 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.59 MB LDB: TIME 1731.41 LOAD: AVG 0.300682 MAX 0.317088 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.59 MB LDB: ============== END OF LOAD BALANCING =============== 1731.42 LDB: =============== DONE WITH MIGRATION ================ 1731.42 Info: useSync: 1 useProxySync: 0 PRESSURE: 42677000 434.656 259.257 -36.2958 259.257 -649.487 134.854 -36.2958 134.854 -178.736 GPRESSURE: 42677000 470.321 209.93 -6.80541 -52.644 -674.894 -2.36467 11.392 157.191 -196.755 PRESSAVG: 42677000 57.8602 -133.481 -41.9855 -133.481 -40.1375 20.3493 -41.9855 20.3493 -17.8242 GPRESSAVG: 42677000 57.2505 -130.218 -42.5835 -134.887 -40.4803 20.8145 -44.8188 21.5216 -14.4278 TIMING: 42677000 CPU: 1731.68, 0.00859975/step Wall: 1731.68, 0.00859975/step, 17.4933 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42677000 1872.9765 10431.9897 6775.4497 89.9872 -67548.0125 -770.7646 0.0000 0.0000 21931.4415 -27216.9324 309.9721 -49148.3740 -27057.4763 311.7335 -131.1890 -133.7758 310840.8375 -0.0338 0.7808 PRESSURE: 42677500 240.722 -92.9224 -438.374 -92.9224 259.513 -178.031 -438.374 -178.031 560.206 GPRESSURE: 42677500 415.261 1.89754 -392.449 -102.772 305.23 -130.045 -123.587 -10.4374 395.401 PRESSAVG: 42677500 70.8078 -100.114 -79.6276 -100.114 -107.385 49.011 -79.6276 49.011 -15.1709 GPRESSAVG: 42677500 70.0389 -100.482 -80.157 -99.6017 -107.895 50.9924 -76.8941 47.7865 -15.166 TIMING: 42677500 CPU: 1735.96, 0.00857883/step Wall: 1735.96, 0.00857883/step, 17.4496 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42677500 1861.9778 10438.2013 6756.7942 78.1310 -67375.0774 -800.8527 0.0000 0.0000 22065.9554 -26974.8704 311.8733 -49040.8258 -26805.4124 311.5722 353.4806 371.9640 310905.6212 -17.2493 -17.6740 PRESSURE: 42678000 -499.422 176.643 18.9617 176.643 -338.636 -21.1069 18.9617 -21.1069 -258.605 GPRESSURE: 42678000 -201.174 124.36 -108.903 151.563 -355.836 25.1594 -59.1929 -124.526 -467.76 PRESSAVG: 42678000 44.0342 -44.0831 -89.3934 -44.0831 -45.771 43.4606 -89.3934 43.4606 0.984943 GPRESSAVG: 42678000 41.5297 -45.2966 -87.4502 -45.2638 -45.3768 41.8529 -91.8854 41.9408 2.05823 TIMING: 42678000 CPU: 1740.23, 0.00853292/step Wall: 1740.23, 0.00853292/step, 17.355 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42678000 1914.9454 10401.3839 6807.9116 92.9425 -67432.9253 -795.4915 0.0000 0.0000 21967.6342 -27043.5993 310.4837 -49011.2335 -26877.0561 311.9785 -365.5543 -341.5902 311418.6357 -0.2506 -0.5963 LDB: ============= START OF LOAD BALANCING ============== 1744.78 LDB: ============== END OF LOAD BALANCING =============== 1744.78 LDB: =============== DONE WITH MIGRATION ================ 1744.78 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1745.12 LDB: Largest compute 3195 load 0.038758 is 12.9% of average load 0.299947 LDB: Average compute 0.010274 is 3.4% of average load 0.299947 LDB: TIME 1745.13 LOAD: AVG 0.299947 MAX 0.331582 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.59 MB LDB: TIME 1745.13 LOAD: AVG 0.299947 MAX 0.331582 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.59 MB LDB: TIME 1745.14 LOAD: AVG 0.299947 MAX 0.31638 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.59 MB LDB: ============== END OF LOAD BALANCING =============== 1745.14 LDB: =============== DONE WITH MIGRATION ================ 1745.14 Info: useSync: 1 useProxySync: 0 PRESSURE: 42678500 373.799 126.515 22.1858 126.515 221.726 523.29 22.1858 523.29 -250.271 GPRESSURE: 42678500 245.686 319.337 52.6122 187.023 261.382 373.691 -101.206 362.898 -100.724 PRESSAVG: 42678500 50.3668 -31.3391 -11.0825 -31.3391 34.0311 -10.2752 -11.0825 -10.2752 -0.207735 GPRESSAVG: 42678500 50.5382 -29.6449 -12.4541 -31.4001 32.5823 -9.8971 -12.276 -10.0547 0.54403 TIMING: 42678500 CPU: 1744.54, 0.00861661/step Wall: 1744.54, 0.0086166/step, 17.524 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42678500 1876.1120 10353.6651 6815.4173 82.9674 -67696.8418 -648.3491 0.0000 0.0000 22015.3445 -27201.6845 311.1580 -49217.0291 -27024.6016 311.0972 115.0848 135.4481 311281.2587 28.0634 27.8882 PRESSURE: 42679000 -483.216 -84.0324 -472.171 -84.0324 -91.9986 -329.398 -472.171 -329.398 -657.046 GPRESSURE: 42679000 -554.525 -53.7062 -383.685 -12.8929 -132.884 -214.46 -467.66 -203.715 -521.067 PRESSAVG: 42679000 32.2912 -63.1443 -7.21681 -63.1443 -34.7588 18.2154 -7.21681 18.2154 1.70148 GPRESSAVG: 42679000 31.5525 -65.0541 -7.98018 -61.9818 -33.8024 18.782 -6.23388 18.4515 2.28715 TIMING: 42679000 CPU: 1748.83, 0.00857727/step Wall: 1748.83, 0.00857727/step, 17.4428 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42679000 1855.7203 10400.2829 6784.3745 80.5697 -67683.2221 -671.8638 0.0000 0.0000 21797.9645 -27436.1740 308.0856 -49234.1385 -27260.4230 310.5226 -410.7536 -402.8256 311850.0538 -0.2554 0.0124 PRESSURE: 42679500 71.6855 -89.7893 -715.17 -89.7893 -384.291 118.329 -715.17 118.329 175.983 GPRESSURE: 42679500 193.751 39.8642 -654.344 -124.131 -363.086 189.498 -676.516 1.93711 68.4978 PRESSAVG: 42679500 -15.8238 -84.581 2.18252 -84.581 14.7991 40.4822 2.18252 40.4822 -0.0257867 GPRESSAVG: 42679500 -17.8441 -84.4319 2.64794 -85.9684 14.901 41.2709 1.19021 38.2865 -0.191517 TIMING: 42679500 CPU: 1753.1, 0.0085438/step Wall: 1753.1, 0.0085438/step, 17.3736 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42679500 1887.4670 10401.1207 6825.3616 72.3545 -67811.0610 -619.5193 0.0000 0.0000 22035.6513 -27208.6251 311.4450 -49244.2764 -27037.7793 309.8754 -45.5408 -33.6122 311904.2458 -0.3502 -1.0449 LDB: ============= START OF LOAD BALANCING ============== 1758.47 LDB: ============== END OF LOAD BALANCING =============== 1758.47 LDB: =============== DONE WITH MIGRATION ================ 1758.47 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1758.81 LDB: Largest compute 2942 load 0.039820 is 13.4% of average load 0.297859 LDB: Average compute 0.010226 is 3.4% of average load 0.297859 LDB: TIME 1758.81 LOAD: AVG 0.297859 MAX 0.322925 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.59 MB LDB: TIME 1758.82 LOAD: AVG 0.297859 MAX 0.322925 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.59 MB LDB: TIME 1758.82 LOAD: AVG 0.297859 MAX 0.314008 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.59 MB LDB: ============== END OF LOAD BALANCING =============== 1758.82 LDB: =============== DONE WITH MIGRATION ================ 1758.82 Info: useSync: 1 useProxySync: 0 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 370.807 -440.396 -339.753 -440.396 65.2459 -246.347 -339.753 -246.347 636.255 GPRESSURE: 42680000 405.777 -290.557 -375.069 -394.247 90.5139 -367.575 -307.481 -220.652 601.266 PRESSAVG: 42680000 -131.049 -29.2898 -46.6884 -29.2898 52.4961 20.8617 -46.6884 20.8617 -4.8778 GPRESSAVG: 42680000 -130.31 -29.6092 -48.3806 -27.2649 51.4764 20.9699 -46.4195 22.5707 -6.37803 TIMING: 42680000 CPU: 1757.39, 0.00857197/step Wall: 1757.39, 0.00857197/step, 17.4297 hours remaining, 3796.585938 MB of memory 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 1908.1920 10320.0490 6798.1304 95.3713 -67854.6388 -427.6092 0.0000 0.0000 21863.2979 -27297.2074 309.0090 -49160.5054 -27132.7619 310.9525 357.4360 365.8524 310721.5850 -27.8104 -28.4038 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42680000 PRESSURE: 42680500 131.258 -347.834 -342.415 -347.834 844.19 -239.537 -342.415 -239.537 -208.893 GPRESSURE: 42680500 143.411 -439.821 -196.552 -315.269 764.907 -147.273 -224.851 -383.015 -43.385 PRESSAVG: 42680500 -10.6234 28.5522 -18.9015 28.5522 12.598 -43.8618 -18.9015 -43.8618 -1.17975 GPRESSAVG: 42680500 -9.70828 28.5986 -19.5783 29.6204 12.5986 -44.6026 -17.9879 -42.1635 -2.21217 TIMING: 42680500 CPU: 1761.67, 0.00856287/step Wall: 1761.67, 0.00856287/step, 17.41 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42680500 1877.1668 10238.0807 6846.7119 85.4138 -67991.2925 -370.5534 0.0000 0.0000 21915.1311 -27399.3417 309.7416 -49314.4727 -27222.7915 309.4804 255.5183 288.3109 309761.1132 0.2650 0.2260 PRESSURE: 42681000 -169.069 -265.198 40.6116 -265.198 -61.5565 -210.884 40.6116 -210.884 -349.421 GPRESSURE: 42681000 -148.412 -65.352 17.6092 -358.312 -146.922 -121.904 273.391 -301.971 -261.831 PRESSAVG: 42681000 -30.9411 -10.7348 -1.29903 -10.7348 -9.27311 -50.4268 -1.29903 -50.4268 -10.0929 GPRESSAVG: 42681000 -29.7251 -7.75772 -2.35666 -9.44842 -6.34068 -49.85 -3.08 -49.8748 -9.90268 TIMING: 42681000 CPU: 1765.95, 0.00857412/step Wall: 1765.95, 0.00857412/step, 17.4317 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42681000 1923.2747 10379.1282 6818.6394 80.5970 -67641.6988 -836.2221 0.0000 0.0000 21879.2709 -27397.0106 309.2348 -49276.2816 -27222.6117 309.3833 -193.3487 -185.7220 310338.4799 -16.7690 -15.3228 PRESSURE: 42681500 -791.377 -144.384 -668.426 -144.384 43.0475 -101.162 -668.426 -101.162 -627 GPRESSURE: 42681500 -669.629 -62.2329 -498.945 -275.514 21.6761 -174.57 -731.518 70.323 -669.179 PRESSAVG: 42681500 -13.2047 -35.3868 15.3541 -35.3868 4.69121 -8.83361 15.3541 -8.83361 14.0928 GPRESSAVG: 42681500 -12.7077 -34.7454 15.1695 -37.8271 6.27729 -9.02252 16.3999 -8.68171 13.3962 TIMING: 42681500 CPU: 1770.26, 0.00861373/step Wall: 1770.26, 0.00861373/step, 17.511 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42681500 1851.3514 10453.2641 6784.6584 92.1908 -67597.9256 -871.8550 0.0000 0.0000 21894.3660 -27393.9499 309.4481 -49288.3159 -27220.5714 310.1923 -458.4431 -439.0442 310490.9604 1.8597 2.3219 LDB: ============= START OF LOAD BALANCING ============== 1772.24 LDB: ============== END OF LOAD BALANCING =============== 1772.24 LDB: =============== DONE WITH MIGRATION ================ 1772.24 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1772.58 LDB: Largest compute 130 load 0.040982 is 13.6% of average load 0.300238 LDB: Average compute 0.010280 is 3.4% of average load 0.300238 LDB: TIME 1772.59 LOAD: AVG 0.300238 MAX 0.330365 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.59 MB LDB: TIME 1772.59 LOAD: AVG 0.300238 MAX 0.330365 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.59 MB LDB: TIME 1772.59 LOAD: AVG 0.300238 MAX 0.316658 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.59 MB LDB: ============== END OF LOAD BALANCING =============== 1772.6 LDB: =============== DONE WITH MIGRATION ================ 1772.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42682000 92.5476 136.359 90.5346 136.359 -131.571 186.166 90.5346 186.166 167.26 GPRESSURE: 42682000 207.592 164.049 218.295 -25.5148 -113.886 131.587 1.10142 140.698 117.689 PRESSAVG: 42682000 -20.8247 1.66172 -34.95 1.66172 97.5317 -62.4771 -34.95 -62.4771 48.9509 GPRESSAVG: 42682000 -20.1206 1.14232 -32.519 1.74661 97.6035 -62.9055 -35.2129 -61.9808 50.2908 TIMING: 42682000 CPU: 1774.55, 0.00857528/step Wall: 1774.55, 0.00857528/step, 17.4316 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42682000 1858.6537 10443.9951 6807.1603 82.4733 -67743.4408 -739.4643 0.0000 0.0000 21866.9427 -27423.6799 309.0605 -49290.6226 -27263.2573 310.3300 42.7454 70.4647 310186.0914 41.8859 42.5913 PRESSURE: 42682500 -486.871 227.286 -315.459 227.286 -410.161 408.288 -315.459 408.288 118.134 GPRESSURE: 42682500 -429.589 170.267 -268.494 381.161 -396.799 323.956 -99.9438 470.525 84.0607 PRESSAVG: 42682500 -2.58927 -17.6528 -54.2752 -17.6528 -20.6834 -25.8903 -54.2752 -25.8903 21.691 GPRESSAVG: 42682500 -2.46022 -18.8491 -55.1564 -14.8741 -20.6964 -26.1218 -54.0433 -25.9752 21.9643 TIMING: 42682500 CPU: 1778.79, 0.00849178/step Wall: 1778.79, 0.00849177/step, 17.2607 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42682500 1908.6949 10428.3186 6795.7585 71.6925 -67860.5993 -681.7417 0.0000 0.0000 22075.3686 -27262.5077 312.0064 -49337.8763 -27086.2853 310.3296 -259.6327 -247.4423 312235.0163 -0.5272 -0.3974 PRESSURE: 42683000 -487.906 -256.384 401.487 -256.384 -747.611 -122.869 401.487 -122.869 -240.086 GPRESSURE: 42683000 -651.521 -212.659 387.731 -281.388 -631.208 -189.002 411.629 0.096905 -173.206 PRESSAVG: 42683000 -70.0006 26.3631 24.9781 26.3631 59.6328 -31.0209 24.9781 -31.0209 -14.302 GPRESSAVG: 42683000 -67.4145 25.5525 23.6369 25.4597 59.2478 -31.3842 24.1903 -30.429 -13.7703 TIMING: 42683000 CPU: 1783.06, 0.0085354/step Wall: 1783.06, 0.0085354/step, 17.3482 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42683000 1921.1482 10376.9335 6882.5403 81.8037 -67593.1386 -878.1769 0.0000 0.0000 22013.3648 -27195.5249 311.1300 -49208.8897 -27016.4006 310.1892 -491.8676 -485.3115 311760.2734 -8.2233 -7.3124 LDB: ============= START OF LOAD BALANCING ============== 1785.89 LDB: ============== END OF LOAD BALANCING =============== 1785.89 LDB: =============== DONE WITH MIGRATION ================ 1785.89 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1786.23 LDB: Largest compute 167 load 0.041894 is 14.0% of average load 0.298300 LDB: Average compute 0.010230 is 3.4% of average load 0.298300 LDB: TIME 1786.24 LOAD: AVG 0.2983 MAX 0.327949 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.59 MB LDB: TIME 1786.24 LOAD: AVG 0.2983 MAX 0.327949 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.59 MB LDB: TIME 1786.24 LOAD: AVG 0.2983 MAX 0.314673 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.59 MB LDB: ============== END OF LOAD BALANCING =============== 1786.25 LDB: =============== DONE WITH MIGRATION ================ 1786.25 Info: useSync: 1 useProxySync: 0 PRESSURE: 42683500 71.743 -69.0944 211.37 -69.0944 -307.926 -361.54 211.37 -361.54 -366.885 GPRESSURE: 42683500 61.1312 -198.579 212.674 -130.61 -263.733 -382.83 246.433 -54.9555 -360.127 PRESSAVG: 42683500 13.8758 -37.6676 34.1007 -37.6676 -3.85652 -38.3184 34.1007 -38.3184 -25.5051 GPRESSAVG: 42683500 15.9175 -36.0712 32.9518 -37.7106 -3.91791 -35.8249 34.5278 -37.995 -27.1151 TIMING: 42683500 CPU: 1787.34, 0.00854667/step Wall: 1787.34, 0.00854667/step, 17.3699 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42683500 1909.0102 10148.7275 6800.8498 87.8682 -67892.8504 -490.0088 0.0000 0.0000 22027.6294 -27408.7742 311.3316 -49436.4036 -27231.0224 310.3901 -201.0227 -187.5763 310089.9360 -5.1619 -5.0385 PRESSURE: 42684000 30.9136 218.318 -118.785 218.318 -348.266 -135.37 -118.785 -135.37 502.474 GPRESSURE: 42684000 -0.112802 104.512 -121.224 68.4312 -301.096 -197.723 -21.5141 130.187 517.608 PRESSAVG: 42684000 11.8408 -35.6582 -2.23645 -35.6582 -32.1734 -39.6553 -2.23645 -39.6553 -14.5716 GPRESSAVG: 42684000 9.85017 -33.3931 -3.60685 -35.8702 -34.7291 -38.6227 -1.09768 -39.8524 -12.3666 TIMING: 42684000 CPU: 1791.59, 0.00851728/step Wall: 1791.59, 0.00851728/step, 17.309 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42684000 1791.3633 10267.1631 6782.0531 94.9553 -67498.2313 -748.4048 0.0000 0.0000 22135.0552 -27176.0461 312.8500 -49311.1013 -26995.1855 309.3124 61.7071 72.1329 311372.9946 -11.6347 -12.4152 PRESSURE: 42684500 -539.435 -23.9315 -299.424 -23.9315 576.033 -760.919 -299.424 -760.919 115.439 GPRESSURE: 42684500 -395.471 -20.4814 -277.338 82.8993 599.362 -724.561 -89.8627 -700.188 -27.0404 PRESSAVG: 42684500 -12.6242 -20.5151 0.649699 -20.5151 15.8989 -22.4522 0.649699 -22.4522 -16.6134 GPRESSAVG: 42684500 -13.4182 -23.5504 0.582342 -21.6332 16.5687 -21.2704 1.98081 -24.6971 -17.3641 TIMING: 42684500 CPU: 1795.88, 0.00857865/step Wall: 1795.88, 0.00857865/step, 17.4325 hours remaining, 3796.585938 MB of memory in use. ENERGY: 42684500 1842.6847 10188.6683 6817.4766 84.4257 -67783.5877 -640.1396 0.0000 0.0000 21882.6135 -27607.8584 309.2820 -49490.4719 -27435.9981 308.9115 50.6791 58.9501 310191.1788 -4.4463 -4.7379 LDB: ============= START OF LOAD BALANCING ============== 1799.59 LDB: ============== END OF LOAD BALANCING =============== 1799.59 LDB: =============== DONE WITH MIGRATION ================ 1799.59 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1799.94 LDB: Largest compute 167 load 0.040600 is 13.6% of average load 0.297834 LDB: Average compute 0.010220 is 3.4% of average load 0.297834 LDB: TIME 1799.94 LOAD: AVG 0.297834 MAX 0.334883 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.59 MB LDB: TIME 1799.94 LOAD: AVG 0.297834 MAX 0.334883 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.59 MB LDB: TIME 1799.95 LOAD: AVG 0.297834 MAX 0.314173 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.59 MB LDB: ============== END OF LOAD BALANCING =============== 1799.95 LDB: =============== DONE WITH MIGRATION ================ 1799.95 Info: useSync: 1 useProxySync: 0 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 753.045 183.325 29.2487 183.325 -339.267 303.78 29.2487 303.78 -532.1 GPRESSURE: 42685000 594.791 229.796 -89.4487 136.354 -142.189 248.552 -3.28848 136.3 -577.731 PRESSAVG: 42685000 47.1484 4.61269 7.57479 4.61269 12.3038 -42.7175 7.57479 -42.7175 34.9435 GPRESSAVG: 42685000 45.6572 5.0412 7.78172 3.40103 13.3243 -41.8595 6.90721 -42.5931 34.7045 TIMING: 42685000 CPU: 1800.2, 0.00863974/step Wall: 1800.2, 0.00863974/step, 17.5555 hours remaining, 3802.585938 MB of memory 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 1856.7858 10349.7915 6838.3359 91.8501 -67587.7188 -770.2179 0.0000 0.0000 21843.5954 -27377.5779 308.7306 -49221.1733 -27208.7653 309.6964 -39.4408 -41.7097 309555.4736 31.4652 31.2287 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42685000 PRESSURE: 42685500 -147.885 -25.2295 117.006 -25.2295 -96.7134 -159.858 117.006 -159.858 215.243 GPRESSURE: 42685500 -9.15216 48.3448 24.6932 69.2273 -104.201 -35.6504 139.587 -206.705 122.01 PRESSAVG: 42685500 -58.567 -51.0722 -58.0649 -51.0722 11.9753 9.90393 -58.0649 9.90393 -5.04366 GPRESSAVG: 42685500 -57.9085 -51.9912 -56.5303 -50.7294 10.9797 9.24359 -58.9154 10.0395 -4.46407 TIMING: 42685500 CPU: 1804.44, 0.00848271/step Wall: 1804.44, 0.00848271/step, 17.2352 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42685500 1830.2107 10369.5395 6833.1381 89.5208 -67997.6050 -492.5446 0.0000 0.0000 21900.5001 -27467.2405 309.5348 -49367.7406 -27296.1065 310.0021 -9.7853 2.8858 310672.7317 -17.2118 -17.1310 PRESSURE: 42686000 -123.355 -117.757 -3.82966 -117.757 225.479 -275.787 -3.82966 -275.787 -171.123 GPRESSURE: 42686000 -52.6613 161.558 55.7982 -186.425 270.606 -291.913 -59.6395 -225.377 -245.741 PRESSAVG: 42686000 -65.4032 20.8973 -41.4239 20.8973 54.382 -29.023 -41.4239 -29.023 0.62836 GPRESSAVG: 42686000 -64.1544 22.0238 -42.7559 20.024 56.8886 -28.5999 -41.0886 -26.8445 -0.157126 TIMING: 42686000 CPU: 1808.72, 0.00855024/step Wall: 1808.72, 0.00855024/step, 17.3712 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42686000 1895.3569 10269.0158 6812.4347 92.0571 -67673.2674 -661.5430 0.0000 0.0000 21943.8372 -27322.1087 310.1473 -49265.9460 -27149.2859 309.9047 -22.9993 -9.2652 309640.0627 -3.4643 -2.4743 LDB: ============= START OF LOAD BALANCING ============== 1813.24 LDB: ============== END OF LOAD BALANCING =============== 1813.24 LDB: =============== DONE WITH MIGRATION ================ 1813.24 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1813.58 LDB: Largest compute 121 load 0.039861 is 13.3% of average load 0.299440 LDB: Average compute 0.010269 is 3.4% of average load 0.299440 LDB: TIME 1813.59 LOAD: AVG 0.29944 MAX 0.333 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.59 MB LDB: TIME 1813.59 LOAD: AVG 0.29944 MAX 0.333 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: TIME 1813.59 LOAD: AVG 0.29944 MAX 0.315848 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: ============== END OF LOAD BALANCING =============== 1813.6 LDB: =============== DONE WITH MIGRATION ================ 1813.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42686500 34.2169 -24.9221 215.742 -24.9221 -42.8902 219.389 215.742 219.389 -14.2208 GPRESSURE: 42686500 173.093 -173.26 329.942 60.4556 -102.136 115.694 322.178 123.009 -57.8577 PRESSAVG: 42686500 46.6955 36.4938 -54.4361 36.4938 -51.33 -35.5987 -54.4361 -35.5987 -2.93516 GPRESSAVG: 42686500 45.4427 33.4976 -53.4389 34.1415 -50.0222 -37.739 -55.7945 -35.5643 -2.58309 TIMING: 42686500 CPU: 1812.98, 0.00852958/step Wall: 1812.98, 0.00852958/step, 17.3281 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42686500 1898.2603 10246.0468 6824.0292 84.6181 -67675.6085 -647.6979 0.0000 0.0000 21891.5348 -27378.8173 309.4081 -49270.3521 -27213.8393 310.1108 -7.6314 4.3662 310352.5245 -2.5232 -2.3876 PRESSURE: 42687000 -291.331 -31.7 -117.324 -31.7 472.557 -158.927 -117.324 -158.927 715.628 GPRESSURE: 42687000 -72.7499 -68.7124 -14.6432 111.115 348.035 -74.5391 -188.379 -36.8213 691.989 PRESSAVG: 42687000 44.3018 83.3458 -9.63098 83.3458 -32.4041 -7.33845 -9.63098 -7.33845 5.70639 GPRESSAVG: 42687000 46.9955 85.77 -10.8403 83.5301 -32.3735 -5.91882 -8.38351 -9.69409 5.41821 TIMING: 42687000 CPU: 1817.23, 0.00848716/step Wall: 1817.23, 0.00848716/step, 17.2407 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42687000 1866.7352 10365.6138 6810.6043 92.9500 -67721.8108 -618.5997 0.0000 0.0000 22133.2698 -27071.2374 312.8247 -49204.5073 -26895.2034 311.1139 298.9513 322.4247 310495.1093 5.8680 6.6801 PRESSURE: 42687500 -2.27087 363.53 176.513 363.53 345.1 276.352 176.513 276.352 -19.9727 GPRESSURE: 42687500 137.988 295.41 256.137 354.097 313.091 331.808 162.153 226.326 -64.6188 PRESSAVG: 42687500 26.6653 44.0591 14.191 44.0591 22.2646 -12.5987 14.191 -12.5987 -8.9482 GPRESSAVG: 42687500 26.8268 41.8145 15.5654 41.6629 21.3944 -12.0715 13.4274 -9.81913 -8.82962 TIMING: 42687500 CPU: 1821.46, 0.00847201/step Wall: 1821.46, 0.00847201/step, 17.2088 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42687500 1838.6788 10368.9432 6836.4369 82.5970 -67622.8283 -662.7015 0.0000 0.0000 22124.3786 -27034.4953 312.6991 -49158.8739 -26858.1363 311.7395 107.6188 128.8202 311572.8928 13.3272 13.1305 LDB: ============= START OF LOAD BALANCING ============== 1826.81 LDB: ============== END OF LOAD BALANCING =============== 1826.81 LDB: =============== DONE WITH MIGRATION ================ 1826.81 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1827.15 LDB: Largest compute 1136 load 0.038245 is 12.8% of average load 0.299141 LDB: Average compute 0.010305 is 3.4% of average load 0.299141 LDB: TIME 1827.15 LOAD: AVG 0.299141 MAX 0.33376 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.59 MB LDB: TIME 1827.15 LOAD: AVG 0.299141 MAX 0.33376 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: TIME 1827.16 LOAD: AVG 0.299141 MAX 0.315443 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: ============== END OF LOAD BALANCING =============== 1827.16 LDB: =============== DONE WITH MIGRATION ================ 1827.16 Info: useSync: 1 useProxySync: 0 PRESSURE: 42688000 143.97 -97.1079 192.928 -97.1079 -15.0022 -2.48816 192.928 -2.48816 41.2687 GPRESSURE: 42688000 65.7186 -253.987 76.7052 -2.64238 190.194 50.3636 283.987 96.8344 -13.9498 PRESSAVG: 42688000 -5.9289 100.713 19.2877 100.713 -23.1729 31.7182 19.2877 31.7182 5.74512 GPRESSAVG: 42688000 -5.02217 100.536 19.9686 102.406 -24.5484 32.7472 19.7262 29.5096 5.71769 TIMING: 42688000 CPU: 1825.7, 0.00846574/step Wall: 1825.7, 0.00846574/step, 17.1949 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42688000 1879.4246 10370.2503 6833.5510 82.0864 -67776.8715 -510.4881 0.0000 0.0000 21928.9548 -27193.0925 309.9370 -49122.0473 -27012.5609 311.4216 56.7456 80.6541 310069.6354 -7.7856 -7.9510 PRESSURE: 42688500 545.063 -193.007 87.6258 -193.007 223.889 231.654 87.6258 231.654 757.067 GPRESSURE: 42688500 571.906 -131.941 43.2259 -250.919 319.446 313.629 98.3042 12.7473 723.053 PRESSAVG: 42688500 -2.34048 97.9224 65.2537 97.9224 25.1098 14.059 65.2537 14.059 -47.9593 GPRESSAVG: 42688500 -3.64333 99.4448 64.8603 96.7179 25.8602 12.6693 65.4368 13.9826 -47.1823 TIMING: 42688500 CPU: 1829.93, 0.00846372/step Wall: 1829.93, 0.00846372/step, 17.1896 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42688500 1833.7797 10336.7096 6811.7552 83.3746 -67811.6933 -614.6051 0.0000 0.0000 21953.8951 -27406.7843 310.2895 -49360.6793 -27224.4073 310.3003 508.6731 538.1351 309861.4219 -8.3966 -8.3218 PRESSURE: 42689000 -389.731 -126.63 770.494 -126.63 264.752 -206.71 770.494 -206.71 -151.472 GPRESSURE: 42689000 -281.094 -208.557 776.579 -21.3792 210.148 -93.1322 429.913 -337.126 -128.332 PRESSAVG: 42689000 -2.01682 23.0135 63.7082 23.0135 12.7458 57.6911 63.7082 57.6911 59.0827 GPRESSAVG: 42689000 -1.1072 20.6578 62.5728 23.8329 12.6837 59.0644 63.7156 59.6231 57.5426 TIMING: 42689000 CPU: 1834.24, 0.00862229/step Wall: 1834.24, 0.00862229/step, 17.5104 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42689000 1855.1414 10430.9507 6799.5334 72.8786 -67792.0391 -525.6401 0.0000 0.0000 21866.8038 -27292.3713 309.0586 -49159.1752 -27114.7478 310.6759 -92.1505 -66.4260 310739.2799 23.2706 23.0397 PRESSURE: 42689500 510.222 -255.918 162.826 -255.918 38.7897 -188.756 162.826 -188.756 -56.5536 GPRESSURE: 42689500 359.802 -152.782 187.072 -213.299 174.971 -287.82 22.8958 -31.9533 28.4186 PRESSAVG: 42689500 69.5077 29.4858 8.81469 29.4858 -52.2703 23.0169 8.81469 23.0169 -17.2064 GPRESSAVG: 42689500 67.0132 32.2893 9.04717 27.8557 -51.621 21.6447 7.74779 24.5803 -17.5623 TIMING: 42689500 CPU: 1838.48, 0.00848655/step Wall: 1838.48, 0.00848655/step, 17.2336 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42689500 1878.2352 10329.6011 6794.1781 79.8543 -67876.2880 -678.3866 0.0000 0.0000 21994.7726 -27478.0334 310.8673 -49472.8060 -27306.5066 310.1165 164.1526 187.7305 310064.5796 0.0103 -0.7234 LDB: ============= START OF LOAD BALANCING ============== 1840.46 LDB: ============== END OF LOAD BALANCING =============== 1840.46 LDB: =============== DONE WITH MIGRATION ================ 1840.46 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1840.8 LDB: Largest compute 155 load 0.038607 is 12.9% of average load 0.299920 LDB: Average compute 0.010288 is 3.4% of average load 0.299920 LDB: TIME 1840.81 LOAD: AVG 0.29992 MAX 0.33084 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.59 MB LDB: TIME 1840.81 LOAD: AVG 0.29992 MAX 0.33084 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: TIME 1840.81 LOAD: AVG 0.29992 MAX 0.316268 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: ============== END OF LOAD BALANCING =============== 1840.82 LDB: =============== DONE WITH MIGRATION ================ 1840.82 Info: useSync: 1 useProxySync: 0 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 -497.366 103.719 -89.6197 103.719 -182.008 135.013 -89.6197 135.013 -746.645 GPRESSURE: 42690000 -498.107 156.812 -93.4825 78.1131 -93.0835 17.7489 -5.56677 -5.04706 -764.338 PRESSAVG: 42690000 -80.5476 75.1334 -1.00411 75.1334 -3.55931 14.9945 -1.00411 14.9945 9.45477 GPRESSAVG: 42690000 -82.4693 74.56 -0.787243 74.1156 -1.04944 14.8977 0.465111 13.3075 10.7106 TIMING: 42690000 CPU: 1842.73, 0.00850182/step Wall: 1842.73, 0.00850182/step, 17.2634 hours remaining, 3802.585938 MB of memory 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 1873.1284 10226.9853 6781.4696 84.1667 -67762.2495 -727.2154 0.0000 0.0000 21998.0806 -27525.6344 310.9140 -49523.7150 -27356.7113 309.5020 -475.3395 -451.8431 311434.8703 -24.8841 -24.2694 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42690000 PRESSURE: 42690500 161.517 536.657 108.882 536.657 122.405 50.7323 108.882 50.7323 -428.694 GPRESSURE: 42690500 202.01 297.557 183.693 413.047 144.383 42.0827 120.994 41.2819 -394.972 PRESSAVG: 42690500 28.1651 78.9203 -48.7227 78.9203 6.90065 16.6321 -48.7227 16.6321 -4.15233 GPRESSAVG: 42690500 28.7009 78.8081 -50.1117 78.204 5.92377 16.6495 -48.7055 17.3863 -3.8602 TIMING: 42690500 CPU: 1846.98, 0.00848509/step Wall: 1846.98, 0.00848509/step, 17.2283 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42690500 1891.9668 10274.8329 6808.4526 76.9715 -67784.0953 -674.5450 0.0000 0.0000 21882.0945 -27524.3220 309.2747 -49406.4165 -27354.4010 309.3529 -48.2572 -16.1929 309689.3287 10.3045 10.2548 PRESSURE: 42691000 -293.895 188.077 -27.1205 188.077 -447.734 -160.364 -27.1205 -160.364 -309.683 GPRESSURE: 42691000 -290.756 263.095 -198.507 182.285 -410.085 -72.1013 238.346 -109.794 -230.606 PRESSAVG: 42691000 1.60469 108.983 58.209 108.983 3.72913 -7.73327 58.209 -7.73327 7.60073 GPRESSAVG: 42691000 1.75587 105.545 57.3318 109.202 3.42581 -7.15242 59.2616 -7.09181 6.52895 TIMING: 42691000 CPU: 1851.26, 0.00855773/step Wall: 1851.26, 0.00855773/step, 17.3746 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42691000 1892.7029 10302.9758 6787.0231 83.7911 -67545.7045 -806.8631 0.0000 0.0000 21889.9111 -27396.1637 309.3852 -49286.0747 -27226.5730 309.7752 -350.4373 -310.4822 311746.5011 4.3115 3.9035 LDB: ============= START OF LOAD BALANCING ============== 1854.1 LDB: ============== END OF LOAD BALANCING =============== 1854.1 LDB: =============== DONE WITH MIGRATION ================ 1854.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1854.45 LDB: Largest compute 130 load 0.039063 is 13.1% of average load 0.298397 LDB: Average compute 0.010267 is 3.4% of average load 0.298397 LDB: TIME 1854.45 LOAD: AVG 0.298397 MAX 0.337442 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.59 MB LDB: TIME 1854.46 LOAD: AVG 0.298397 MAX 0.337442 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: TIME 1854.46 LOAD: AVG 0.298397 MAX 0.314608 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: ============== END OF LOAD BALANCING =============== 1854.46 LDB: =============== DONE WITH MIGRATION ================ 1854.46 Info: useSync: 1 useProxySync: 0 PRESSURE: 42691500 203.065 -4.62126 593.12 -4.62126 -1.28251 -34.4952 593.12 -34.4952 -212.051 GPRESSURE: 42691500 198.624 -21.7637 623.438 150.007 80.7082 -193.139 628.655 149.118 -196.064 PRESSAVG: 42691500 -73.6503 55.1351 38.0418 55.1351 49.8769 29.7824 38.0418 29.7824 -22.927 GPRESSAVG: 42691500 -72.2519 57.1878 39.5359 52.796 49.8484 28.2814 35.5042 30.0251 -21.6049 TIMING: 42691500 CPU: 1855.55, 0.00858452/step Wall: 1855.55, 0.00858452/step, 17.4278 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42691500 1907.8989 10265.3167 6812.0736 78.6290 -67674.1424 -563.6777 0.0000 0.0000 21875.8347 -27298.0673 309.1862 -49173.9020 -27116.4454 309.9827 -3.4229 27.7561 310741.7382 -15.5668 -14.6695 PRESSURE: 42692000 -520.826 134.631 133.813 134.631 421.323 137.661 133.813 137.661 -556.741 GPRESSURE: 42692000 -448.252 160.687 175.643 212.358 368.808 421.279 218.281 -18.6361 -519.405 PRESSAVG: 42692000 -65.4314 56.3511 77.7916 56.3511 46.811 56.0446 77.7916 56.0446 37.8578 GPRESSAVG: 42692000 -66.4148 56.8277 77.9273 55.7077 47.1744 57.5474 77.3271 53.5686 40.0149 TIMING: 42692000 CPU: 1859.81, 0.00851402/step Wall: 1859.81, 0.00851402/step, 17.2835 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42692000 1826.6006 10282.6225 6806.9812 81.4415 -67783.3854 -760.5989 0.0000 0.0000 22152.0530 -27394.2855 313.0902 -49546.3385 -27218.8915 310.4647 -218.7480 -199.6165 311830.6675 6.4125 6.9248 PRESSURE: 42692500 74.7552 113.752 -471.116 113.752 240.862 -256.046 -471.116 -256.046 153.55 GPRESSURE: 42692500 254.02 -27.1924 -366.626 -44.0631 159.712 -184.555 -582.781 -409.55 130.912 PRESSAVG: 42692500 -81.4036 87.096 35.6074 87.096 68.738 18.0485 35.6074 18.0485 12.4174 GPRESSAVG: 42692500 -78.1009 87.1737 36.2633 86.7764 67.2955 15.9973 36.3987 19.8064 11.2349 TIMING: 42692500 CPU: 1864.04, 0.00847753/step Wall: 1864.04, 0.00847753/step, 17.2082 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42692500 1888.8463 10263.2324 6791.1162 81.0114 -67714.7599 -727.5857 0.0000 0.0000 22115.6699 -27302.4694 312.5760 -49418.1393 -27119.5331 309.2371 156.3889 181.5478 310523.3579 -0.0827 0.1431 LDB: ============= START OF LOAD BALANCING ============== 1867.71 LDB: ============== END OF LOAD BALANCING =============== 1867.71 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1867.71 LDB: ============= START OF LOAD BALANCING ============== 1868.05 LDB: Largest compute 98 load 0.040587 is 13.6% of average load 0.298972 LDB: Average compute 0.010259 is 3.4% of average load 0.298972 LDB: TIME 1868.05 LOAD: AVG 0.298972 MAX 0.328671 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.59 MB LDB: TIME 1868.05 LOAD: AVG 0.298972 MAX 0.328671 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: TIME 1868.05 LOAD: AVG 0.298972 MAX 0.315333 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: ============== END OF LOAD BALANCING =============== 1868.06 LDB: =============== DONE WITH MIGRATION ================ 1868.06 Info: useSync: 1 useProxySync: 0 PRESSURE: 42693000 52.3223 77.5165 -178.857 77.5165 210.111 -20.1145 -178.857 -20.1145 63.3167 GPRESSURE: 42693000 117.498 50.7942 -243.727 242.318 284.685 -92.2768 -234.587 25.0236 17.969 PRESSAVG: 42693000 -76.7442 38.0522 89.6444 38.0522 71.768 46.2099 89.6444 46.2099 -18.6149 GPRESSAVG: 42693000 -78.9437 41.7133 88.1254 35.8783 73.7327 44.6987 88.9932 47.8358 -21.0292 TIMING: 42693000 CPU: 1868.29, 0.00848348/step Wall: 1868.29, 0.00848348/step, 17.2191 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42693000 1888.3194 10305.0543 6895.7281 85.7147 -67908.7468 -478.4984 0.0000 0.0000 22000.4118 -27212.0169 310.9470 -49212.4288 -27035.4347 310.5834 108.5833 140.0506 309753.3726 -7.8637 -8.7467 PRESSURE: 42693500 -137.696 102.346 366.513 102.346 -177.047 -253.263 366.513 -253.263 184.797 GPRESSURE: 42693500 17.7435 244.487 291.174 132.189 -245.468 -149.43 400.917 81.1789 155.153 PRESSAVG: 42693500 -106.384 93.2034 40.6928 93.2034 127.179 -23.1472 40.6928 -23.1472 24.2871 GPRESSAVG: 42693500 -106.262 92.6171 43.9815 93.9808 128.314 -21.9515 40.7385 -24.0062 27.04 TIMING: 42693500 CPU: 1872.53, 0.00849171/step Wall: 1872.53, 0.00849171/step, 17.2346 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42693500 1841.4222 10337.8882 6829.9923 81.5850 -67827.1884 -543.7045 0.0000 0.0000 21998.8234 -27281.1817 310.9245 -49280.0051 -27110.4872 311.4691 -43.3156 -24.1908 311964.0111 15.0273 16.3640 PRESSURE: 42694000 -457.859 114.676 -155.41 114.676 -146.506 36.3196 -155.41 36.3196 -363.684 GPRESSURE: 42694000 -511.867 -26.8836 -241.238 229.906 103.499 17.3928 -40.4025 102.779 -484.286 PRESSAVG: 42694000 -11.8232 11.7828 42.3221 11.7828 29.1328 8.46461 42.3221 8.46461 37.7172 GPRESSAVG: 42694000 -12.1402 13.9817 40.608 10.4907 30.902 9.15468 41.7079 8.55603 35.3107 TIMING: 42694000 CPU: 1876.75, 0.00844385/step Wall: 1876.75, 0.00844385/step, 17.1363 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42694000 1872.5569 10322.4477 6830.1375 77.4004 -67771.0508 -463.6725 0.0000 0.0000 22194.8190 -26937.3617 313.6946 -49132.1807 -26765.5145 311.1876 -322.6829 -297.5515 312377.5145 18.3423 18.0241 LDB: ============= START OF LOAD BALANCING ============== 1881.25 LDB: ============== END OF LOAD BALANCING =============== 1881.25 LDB: =============== DONE WITH MIGRATION ================ 1881.25 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1881.59 LDB: Largest compute 2961 load 0.040908 is 13.7% of average load 0.297790 LDB: Average compute 0.010233 is 3.4% of average load 0.297790 LDB: TIME 1881.59 LOAD: AVG 0.29779 MAX 0.327919 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.59 MB LDB: TIME 1881.59 LOAD: AVG 0.29779 MAX 0.327919 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: TIME 1881.6 LOAD: AVG 0.29779 MAX 0.313671 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: ============== END OF LOAD BALANCING =============== 1881.6 LDB: =============== DONE WITH MIGRATION ================ 1881.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42694500 -183.222 2.55209 -193.038 2.55209 -300.777 -61.871 -193.038 -61.871 196.756 GPRESSURE: 42694500 -64.4939 -117.321 -232.141 122.195 -338.541 -88.9005 -269.156 89.4383 149.616 PRESSAVG: 42694500 15.8658 47.2692 2.28273 47.2692 -19.9385 -21.3609 2.28273 -21.3609 -0.988288 GPRESSAVG: 42694500 17.5134 45.2645 2.91234 47.1834 -20.3905 -20.6011 3.1415 -21.9707 0.0901919 TIMING: 42694500 CPU: 1880.97, 0.00843797/step Wall: 1880.97, 0.00843797/step, 17.1232 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42694500 1847.9960 10370.0044 6806.8585 91.9629 -67404.0183 -724.8183 0.0000 0.0000 21954.5390 -27057.4758 310.2986 -49012.0148 -26881.3994 311.8935 -95.7479 -84.4729 312146.6118 -1.6870 -0.9290 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 -79.2102 14.3148 -177.157 14.3148 495.889 -316.46 -177.157 -316.46 -165.227 GPRESSURE: 42695000 165.146 4.18883 -279.896 299.092 326.675 -203.322 -235.089 -323.422 -199.765 PRESSAVG: 42695000 1.80654 12.325 10.6724 12.325 18.3875 14.6271 10.6724 14.6271 8.71445 GPRESSAVG: 42695000 3.58993 13.8582 8.68389 13.3129 17.4435 14.045 13.1006 16.5979 9.29161 TIMING: 42695000 CPU: 1885.25, 0.00854873/step Wall: 1885.25, 0.00854873/step, 17.3468 hours remaining, 3802.585938 MB of memory 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 1849.0851 10329.0376 6883.7344 80.6900 -67363.9511 -749.4671 0.0000 0.0000 22155.7188 -26815.1523 313.1420 -48970.8711 -26632.7219 312.0555 83.8174 97.3519 311937.7697 9.6362 10.1083 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42695000 PRESSURE: 42695500 405.085 -287.133 -391.897 -287.133 160.835 24.0585 -391.897 24.0585 -379.374 GPRESSURE: 42695500 283.161 -137.544 -275.727 -183.997 332.947 51.191 -396.633 201.539 -332.403 PRESSAVG: 42695500 0.93059 -8.85025 -18.7872 -8.85026 22.8623 8.52463 -18.7872 8.52463 32.1067 GPRESSAVG: 42695500 1.41585 -7.94114 -17.198 -9.62062 23.5395 10.0431 -18.7666 11.7307 31.7624 TIMING: 42695500 CPU: 1889.54, 0.00859476/step Wall: 1889.54, 0.00859476/step, 17.439 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42695500 1909.9973 10413.0791 6839.0636 83.5534 -67657.4464 -556.4679 0.0000 0.0000 21780.4451 -27187.7757 307.8380 -48968.2208 -27022.8809 312.0824 62.1819 94.5685 311280.3804 18.6332 18.9059 LDB: ============= START OF LOAD BALANCING ============== 1894.9 LDB: ============== END OF LOAD BALANCING =============== 1894.9 LDB: =============== DONE WITH MIGRATION ================ 1894.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1895.24 LDB: Largest compute 87 load 0.039443 is 13.2% of average load 0.298355 LDB: Average compute 0.010234 is 3.4% of average load 0.298355 LDB: TIME 1895.24 LOAD: AVG 0.298355 MAX 0.32491 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.59 MB LDB: TIME 1895.25 LOAD: AVG 0.298355 MAX 0.32491 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: TIME 1895.25 LOAD: AVG 0.298355 MAX 0.314752 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: ============== END OF LOAD BALANCING =============== 1895.25 LDB: =============== DONE WITH MIGRATION ================ 1895.25 Info: useSync: 1 useProxySync: 0 PRESSURE: 42696000 261.666 154.787 -207.656 154.787 530.083 286.646 -207.656 286.646 -236.285 GPRESSURE: 42696000 244.296 104.454 -160.82 41.8948 549.6 197.914 -134.623 318.597 -170.413 PRESSAVG: 42696000 -85.7475 49.6817 -107.132 49.6817 76.0737 18.1109 -107.132 18.1109 6.72935 GPRESSAVG: 42696000 -83.4307 47.7517 -106.545 49.5677 74.0458 17.9027 -106.709 17.2881 8.85057 TIMING: 42696000 CPU: 1893.79, 0.00849802/step Wall: 1893.79, 0.00849802/step, 17.2415 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42696000 1893.0518 10283.1679 6838.7533 93.6365 -67663.5415 -589.5639 0.0000 0.0000 21734.4994 -27409.9965 307.1886 -49144.4959 -27245.7148 311.2010 185.1546 207.8276 311097.1311 -0.9815 -0.1781 PRESSURE: 42696500 20.8049 -199.981 -123.355 -199.981 -62.4306 -184.906 -123.355 -184.906 -131.256 GPRESSURE: 42696500 73.1661 -213.708 -146.299 88.9373 -89.9133 -156.928 -183.886 -69.9769 -126.565 PRESSAVG: 42696500 -28.3211 72.3197 -22.433 72.3197 36.7236 32.1275 -22.433 32.1275 -1.65101 GPRESSAVG: 42696500 -26.663 73.5917 -23.026 73.2658 34.8015 32.849 -23.9081 31.3885 -0.599023 TIMING: 42696500 CPU: 1898.07, 0.00854961/step Wall: 1898.07, 0.00854961/step, 17.345 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42696500 1864.0512 10320.2268 6805.3766 79.8430 -67912.6152 -551.1513 0.0000 0.0000 22077.3593 -27316.9096 312.0345 -49394.2689 -27136.5904 310.5383 -57.6271 -47.7708 312140.9882 2.2505 2.5132 PRESSURE: 42697000 208.675 -75.9075 -187.561 -75.9075 456.657 -416.526 -187.561 -416.526 -85.3655 GPRESSURE: 42697000 347.409 7.91902 -351.114 -162.502 462.471 -485.669 -15.3149 -610.88 -191.64 PRESSAVG: 42697000 -51.1623 6.55967 23.8883 6.55967 -22.2663 -76.2752 23.8883 -76.2752 11.7242 GPRESSAVG: 42697000 -52.2305 5.37817 24.6868 7.71139 -21.4696 -77.3062 23.7657 -75.5487 11.2101 TIMING: 42697000 CPU: 1902.36, 0.00858639/step Wall: 1902.36, 0.00858639/step, 17.4184 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42697000 1881.8846 10303.6073 6888.7617 80.2351 -67716.1678 -724.3473 0.0000 0.0000 21944.5469 -27341.4794 310.1574 -49286.0264 -27164.1470 309.8087 193.3223 206.0799 309728.7995 -20.5681 -20.8300 PRESSURE: 42697500 166.557 43.4502 -34.771 43.4502 -236.955 -73.2916 -34.771 -73.2916 -105.84 GPRESSURE: 42697500 162.642 -37.0559 -142.74 114.483 -204.688 -18.4115 187.843 -275.36 -74.6318 PRESSAVG: 42697500 -32.469 44.5331 0.167003 44.5331 25.6239 -56.986 0.167003 -56.986 -10.6598 GPRESSAVG: 42697500 -35.2083 43.5184 -1.02026 43.8897 25.2057 -56.6844 0.50176 -55.1163 -8.59026 TIMING: 42697500 CPU: 1906.61, 0.00849383/step Wall: 1906.61, 0.00849383/step, 17.2295 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42697500 1870.7008 10252.4929 6841.9785 78.4914 -67878.5578 -483.2922 0.0000 0.0000 21845.0857 -27473.1008 308.7516 -49318.1864 -27302.9211 309.3747 -58.7461 -38.8928 310160.6747 -5.8350 -6.1976 LDB: ============= START OF LOAD BALANCING ============== 1908.58 LDB: ============== END OF LOAD BALANCING =============== 1908.58 LDB: =============== DONE WITH MIGRATION ================ 1908.58 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1908.92 LDB: Largest compute 3195 load 0.039483 is 13.2% of average load 0.299603 LDB: Average compute 0.010276 is 3.4% of average load 0.299603 LDB: TIME 1908.93 LOAD: AVG 0.299603 MAX 0.328145 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.59 MB LDB: TIME 1908.93 LOAD: AVG 0.299603 MAX 0.328145 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: TIME 1908.93 LOAD: AVG 0.299603 MAX 0.315951 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: ============== END OF LOAD BALANCING =============== 1908.93 LDB: =============== DONE WITH MIGRATION ================ 1908.94 Info: useSync: 1 useProxySync: 0 PRESSURE: 42698000 519.34 36.2656 629.067 36.2656 -270.119 -489.275 629.067 -489.275 -29.715 GPRESSURE: 42698000 529.435 186.984 535.097 -119.068 -150.572 -390.551 601.306 -638.593 -116.251 PRESSAVG: 42698000 -40.6393 67.1723 24.4389 67.1723 25.9326 -30.4686 24.4389 -30.4686 -14.2462 GPRESSAVG: 42698000 -41.4775 70.3806 24.3191 63.5985 25.2374 -29.1236 22.7437 -31.9007 -13.5485 TIMING: 42698000 CPU: 1910.92, 0.0086241/step Wall: 1910.92, 0.00862411/step, 17.4926 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42698000 1873.9508 10295.2547 6795.1227 69.7446 -67473.6410 -867.1857 0.0000 0.0000 21823.2122 -27483.5415 308.4425 -49306.7537 -27317.0333 309.4151 73.1685 87.5372 310922.2625 -9.6509 -9.9295 PRESSURE: 42698500 -281.484 270.104 303.917 270.104 -352.993 63.1977 303.917 63.1977 -416.262 GPRESSURE: 42698500 -345.143 219.176 234.019 291.425 -153.245 93.8673 47.6704 -97.7303 -417.779 PRESSAVG: 42698500 28.1448 4.54214 -38.9464 4.54214 5.88459 -18.701 -38.9464 -18.701 16.0192 GPRESSAVG: 42698500 30.3919 3.85068 -37.8017 7.54258 7.37136 -19.052 -37.189 -16.5432 15.4414 TIMING: 42698500 CPU: 1915.24, 0.00864465/step Wall: 1915.24, 0.00864465/step, 17.533 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42698500 1922.8584 10474.9997 6819.1079 82.6955 -68006.2805 -690.0239 0.0000 0.0000 22090.0120 -27306.6308 312.2133 -49396.6429 -27135.7037 309.5033 -350.2462 -305.3891 310425.6089 16.6829 17.7349 PRESSURE: 42699000 100.084 106.974 259.216 106.974 73.555 50.9065 259.216 50.9065 -250.947 GPRESSURE: 42699000 6.10477 52.386 157.176 71.6467 187.291 62.524 170.919 70.6927 -271.801 PRESSAVG: 42699000 12.1283 -42.1281 -73.1816 -42.1281 5.82265 0.888502 -73.1816 0.888502 -14.7371 GPRESSAVG: 42699000 13.0953 -40.1828 -72.2954 -40.8021 6.07802 1.13047 -72.847 -0.194188 -15.2698 TIMING: 42699000 CPU: 1919.56, 0.00863635/step Wall: 1919.56, 0.00863635/step, 17.515 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42699000 1860.4193 10230.0929 6803.7425 95.7014 -67720.7346 -702.5540 0.0000 0.0000 22054.7704 -27378.5621 311.7152 -49433.3325 -27198.0283 310.2033 -25.7696 -26.1352 310274.8832 1.0713 1.3012 LDB: ============= START OF LOAD BALANCING ============== 1922.39 LDB: ============== END OF LOAD BALANCING =============== 1922.39 LDB: =============== DONE WITH MIGRATION ================ 1922.39 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1922.74 LDB: Largest compute 3237 load 0.038902 is 13.0% of average load 0.298635 LDB: Average compute 0.010269 is 3.4% of average load 0.298635 LDB: TIME 1922.74 LOAD: AVG 0.298635 MAX 0.330548 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.59 MB LDB: TIME 1922.74 LOAD: AVG 0.298635 MAX 0.330548 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: TIME 1922.75 LOAD: AVG 0.298635 MAX 0.31506 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: ============== END OF LOAD BALANCING =============== 1922.75 LDB: =============== DONE WITH MIGRATION ================ 1922.75 Info: useSync: 1 useProxySync: 0 PRESSURE: 42699500 -182.164 104.948 21.5512 104.948 136.083 222.841 21.5512 222.841 -579.48 GPRESSURE: 42699500 -151.845 115.313 -238.268 240.411 185.676 158.806 18.5065 112.105 -548.167 PRESSAVG: 42699500 50.0533 -59.4986 -37.6066 -59.4986 -13.0575 -59.3547 -37.6066 -59.3547 -10.9649 GPRESSAVG: 42699500 50.0265 -58.4638 -39.4765 -61.0669 -13.444 -61.4202 -37.156 -60.5763 -11.0115 TIMING: 42699500 CPU: 1923.86, 0.00859955/step Wall: 1923.86, 0.00859955/step, 17.4392 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42699500 1862.7716 10293.7667 6817.2963 80.3312 -67522.2341 -716.7584 0.0000 0.0000 21888.0760 -27296.7506 309.3592 -49184.8266 -27116.1787 309.9506 -208.5203 -171.4455 310808.2544 8.6770 8.5237 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: 42700000 55.6855 79.1836 -60.1117 79.1836 -319.609 26.754 -60.1117 26.754 -69.9087 GPRESSURE: 42700000 62.0032 72.3407 -22.7368 27.6423 -196.546 -27.0986 52.0352 -111.496 -113.669 PRESSAVG: 42700000 -56.7669 -38.483 19.3005 -38.483 44.3975 -20.0625 19.3005 -20.0625 2.24298 GPRESSAVG: 42700000 -55.5318 -40.5216 19.8359 -36.343 46.6632 -19.9436 18.5753 -19.004 1.63149 TIMING: 42700000 CPU: 1928.14, 0.00856767/step Wall: 1928.14, 0.00856767/step, 17.3733 hours remaining, 3802.585938 MB of memory 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 1913.3893 10283.4172 6848.7379 79.1075 -67742.1426 -618.9502 0.0000 0.0000 21946.8261 -27289.6147 310.1896 -49236.4408 -27125.2974 310.5383 -111.2774 -82.7374 311065.1747 -3.3755 -2.4124 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42700000 PRESSURE: 42700500 0.713057 92.0528 -239.969 92.0528 3.98363 -19.6924 -239.969 -19.6924 -319.185 GPRESSURE: 42700500 -90.5321 8.53977 -443.787 -163.264 22.8321 -8.24989 -481.502 -3.33629 -229.3 PRESSAVG: 42700500 -31.1324 -46.009 9.54723 -46.009 87.2386 4.34109 9.54723 4.34109 -29.3802 GPRESSAVG: 42700500 -31.4434 -46.3315 9.99498 -47.584 87.2602 3.56834 8.50636 6.203 -27.4733 TIMING: 42700500 CPU: 1932.41, 0.00853866/step Wall: 1932.41, 0.00853866/step, 17.3133 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42700500 1897.8268 10393.4355 6827.6412 87.3532 -67774.0092 -609.2203 0.0000 0.0000 21803.8593 -27373.1134 308.1689 -49176.9727 -27193.0705 309.6093 -104.8294 -99.0001 310542.9591 8.9087 9.4479 LDB: ============= START OF LOAD BALANCING ============== 1936.08 LDB: ============== END OF LOAD BALANCING =============== 1936.08 LDB: =============== DONE WITH MIGRATION ================ 1936.09 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1936.43 LDB: Largest compute 2939 load 0.038801 is 13.0% of average load 0.299408 LDB: Average compute 0.010282 is 3.4% of average load 0.299408 LDB: TIME 1936.43 LOAD: AVG 0.299408 MAX 0.333947 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.59 MB LDB: TIME 1936.43 LOAD: AVG 0.299408 MAX 0.333947 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: TIME 1936.43 LOAD: AVG 0.299408 MAX 0.315822 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: ============== END OF LOAD BALANCING =============== 1936.44 LDB: =============== DONE WITH MIGRATION ================ 1936.44 Info: useSync: 1 useProxySync: 0 PRESSURE: 42701000 63.6293 310.392 280.768 310.392 310.45 -163.709 280.768 -163.709 -222.187 GPRESSURE: 42701000 -32.0068 237.917 151.121 214.79 416.784 -290.266 284.122 -123.872 -226.856 PRESSAVG: 42701000 -52.4432 -5.80759 -54.4172 -5.80759 29.4705 -52.5502 -54.4172 -52.5502 -14.5533 GPRESSAVG: 42701000 -55.6529 -5.86982 -54.3792 -6.06078 32.3259 -52.4736 -53.2994 -50.2963 -14.8376 TIMING: 42701000 CPU: 1936.68, 0.00853061/step Wall: 1936.68, 0.00853061/step, 17.2958 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42701000 1864.4083 10397.8846 6854.4588 75.7157 -67567.6932 -790.1668 0.0000 0.0000 21699.2680 -27466.1247 306.6907 -49165.3927 -27298.0188 309.5818 50.6308 52.6405 311047.0219 -12.5087 -12.7215 PRESSURE: 42701500 -306.32 -47.0343 16.8348 -47.0343 -352.867 -308.388 16.8348 -308.388 -193.52 GPRESSURE: 42701500 -324.402 -170.675 -74.1952 -75.3407 -366.479 -40.599 -48.6688 -351.734 -114.964 PRESSAVG: 42701500 -79.108 -34.8976 -0.87404 -34.8976 76.9058 -4.37573 -0.87404 -4.37573 27.5593 GPRESSAVG: 42701500 -77.1957 -36.4119 0.0753614 -32.2861 75.2398 -3.54936 -0.630783 -4.92301 27.757 TIMING: 42701500 CPU: 1940.92, 0.00847775/step Wall: 1940.92, 0.00847775/step, 17.1875 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42701500 1912.0137 10326.7745 6815.0792 87.0070 -67709.5916 -806.8869 0.0000 0.0000 21954.6847 -27420.9195 310.3007 -49375.6042 -27250.7122 308.9418 -284.2355 -268.6150 310542.1410 8.4524 8.6004 PRESSURE: 42702000 812.063 -144.698 105.955 -144.698 510.319 -17.4816 105.955 -17.4816 1.6387 GPRESSURE: 42702000 895.084 -45.6219 -16.0069 -186.345 495.328 -109.842 204.533 -148.414 -5.0893 PRESSAVG: 42702000 -94.328 25.8213 2.1712 25.8213 141.158 -89.9555 2.1712 -89.9555 -16.6501 GPRESSAVG: 42702000 -92.9029 25.891 0.486652 24.4562 141.539 -91.9867 1.25843 -92.4258 -15.9901 TIMING: 42702000 CPU: 1945.18, 0.00852506/step Wall: 1945.18, 0.00852506/step, 17.2822 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42702000 1843.0563 10213.8358 6850.0655 85.0901 -67976.8987 -596.8397 0.0000 0.0000 21970.0009 -27611.6898 310.5171 -49581.6907 -27442.5031 309.5016 441.3402 461.7743 310583.3452 10.0599 10.8819 LDB: ============= START OF LOAD BALANCING ============== 1949.7 LDB: ============== END OF LOAD BALANCING =============== 1949.7 LDB: =============== DONE WITH MIGRATION ================ 1949.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1950.04 LDB: Largest compute 130 load 0.040962 is 13.7% of average load 0.299233 LDB: Average compute 0.010287 is 3.4% of average load 0.299233 LDB: TIME 1950.04 LOAD: AVG 0.299233 MAX 0.333435 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.59 MB LDB: TIME 1950.04 LOAD: AVG 0.299233 MAX 0.333435 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: TIME 1950.05 LOAD: AVG 0.299233 MAX 0.315495 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: ============== END OF LOAD BALANCING =============== 1950.05 LDB: =============== DONE WITH MIGRATION ================ 1950.06 Info: useSync: 1 useProxySync: 0 PRESSURE: 42702500 -250.598 4.20196 -154.789 4.20196 -309.365 -322.173 -154.789 -322.173 161.464 GPRESSURE: 42702500 -113.697 -60.9294 5.93957 -111.007 -288.888 -381.12 -402.589 -204.592 162.195 PRESSAVG: 42702500 -7.52823 31.0885 3.09302 31.0885 -45.6393 -73.5608 3.09302 -73.5608 -18.9314 GPRESSAVG: 42702500 -7.49579 30.2109 3.51035 32.7625 -46.4467 -74.353 2.74222 -71.785 -19.034 TIMING: 42702500 CPU: 1949.44, 0.00852222/step Wall: 1949.44, 0.00852222/step, 17.2753 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42702500 1892.2369 10279.0379 6846.5496 82.7370 -67676.7069 -776.7364 0.0000 0.0000 21767.7889 -27585.0929 307.6591 -49352.8818 -27412.1598 309.5444 -132.8332 -80.1298 310643.0509 -24.0330 -24.3255 PRESSURE: 42703000 -287.516 247.089 -282.039 247.089 -484.338 -500.03 -282.039 -500.03 -612.439 GPRESSURE: 42703000 -150.78 109.602 -334.262 163.957 -547.23 -537.756 -300.378 -288.999 -631.814 PRESSAVG: 42703000 -48.3181 29.9673 -10.2409 29.9673 63.091 -37.1524 -10.2409 -37.1524 14.099 GPRESSAVG: 42703000 -47.7375 29.209 -8.98171 31.3503 60.8487 -34.681 -11.4149 -40.0371 15.3782 TIMING: 42703000 CPU: 1953.69, 0.00849983/step Wall: 1953.69, 0.00849983/step, 17.2287 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42703000 1864.3946 10303.9131 6837.8433 89.6823 -67495.4611 -787.8177 0.0000 0.0000 21937.6691 -27249.7764 310.0602 -49187.4455 -27076.7550 310.4054 -461.4311 -443.2748 311056.4411 9.6239 9.4965 PRESSURE: 42703500 -217.271 480.485 300.379 480.485 1253.84 285.632 300.379 285.632 187.606 GPRESSURE: 42703500 -69.9324 456.003 226.186 252.359 1124.4 150.934 205.844 277.844 210.104 PRESSAVG: 42703500 8.97552 -20.5905 32.1886 -20.5905 16.2205 -18.8692 32.1886 -18.8692 17.6708 GPRESSAVG: 42703500 9.66298 -21.0815 31.5731 -20.7403 15.6594 -20.3949 33.2057 -18.7996 14.8871 TIMING: 42703500 CPU: 1957.94, 0.00849747/step Wall: 1957.94, 0.00849747/step, 17.2227 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42703500 1868.9254 10409.1806 6870.3875 79.0392 -67754.8913 -656.4631 0.0000 0.0000 22107.4616 -27076.3601 312.4600 -49183.8217 -26901.5966 311.2713 408.0583 421.5247 311394.8330 14.2890 13.4032 LDB: ============= START OF LOAD BALANCING ============== 1963.32 LDB: ============== END OF LOAD BALANCING =============== 1963.32 LDB: =============== DONE WITH MIGRATION ================ 1963.32 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1963.66 LDB: Largest compute 3195 load 0.040537 is 13.6% of average load 0.298370 LDB: Average compute 0.010263 is 3.4% of average load 0.298370 LDB: TIME 1963.66 LOAD: AVG 0.29837 MAX 0.324971 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.59 MB LDB: TIME 1963.66 LOAD: AVG 0.29837 MAX 0.324971 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: TIME 1963.67 LOAD: AVG 0.29837 MAX 0.314702 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: ============== END OF LOAD BALANCING =============== 1963.67 LDB: =============== DONE WITH MIGRATION ================ 1963.67 Info: useSync: 1 useProxySync: 0 PRESSURE: 42704000 -56.753 -767.86 -247.112 -767.86 48.9825 -84.9576 -247.112 -84.9576 -313.515 GPRESSURE: 42704000 30.212 -749.573 -98.4283 -665.325 130.704 -207.134 -18.4861 -243.98 -509.92 PRESSAVG: 42704000 25.7343 4.46375 11.4869 4.46375 32.0334 17.6247 11.4869 17.6247 -11.6477 GPRESSAVG: 42704000 25.1289 5.5243 11.0182 4.41606 28.0839 16.4916 10.2353 19.1586 -11.4438 TIMING: 42704000 CPU: 1962.21, 0.00853947/step Wall: 1962.21, 0.00853948/step, 17.3067 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42704000 1892.4054 10296.5443 6821.5207 82.2514 -67607.6230 -804.8707 0.0000 0.0000 21930.7749 -27388.9970 309.9627 -49319.7719 -27224.2926 309.6053 -107.0951 -116.3347 310664.8882 15.3733 13.9230 PRESSURE: 42704500 24.1182 239.422 -169.276 239.422 375.61 -96.3071 -169.276 -96.3071 599.73 GPRESSURE: 42704500 66.6763 154.039 -165.246 350.17 373.125 157.146 -209.072 -190.066 601.253 PRESSAVG: 42704500 -4.54445 0.772229 33.278 0.772229 23.2367 -26.171 33.278 -26.171 -17.1614 GPRESSAVG: 42704500 -3.66818 1.3877 33.3591 2.00689 25.9639 -24.0523 34.2952 -24.5621 -17.9267 TIMING: 42704500 CPU: 1966.42, 0.00841702/step Wall: 1966.42, 0.00841702/step, 17.0573 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42704500 1839.0629 10424.6607 6841.7080 87.7960 -67733.5287 -503.1137 0.0000 0.0000 21810.2852 -27233.1295 308.2598 -49043.4147 -27068.0207 310.0403 333.1528 347.0179 311346.7721 0.5103 1.4563 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 -418.138 49.4993 468.437 49.4993 -429.896 49.1085 468.437 49.1085 -126.165 GPRESSURE: 42705000 -288.944 17.0017 441.825 -161.181 -352.057 2.27565 421.691 107.752 -215.333 PRESSAVG: 42705000 29.77 49.0422 -37.4864 49.0422 16.3402 -62.6653 -37.4864 -62.6653 6.07448 GPRESSAVG: 42705000 31.4917 47.8809 -38.2597 48.6217 18.1378 -63.8502 -38.3728 -62.6019 5.38297 TIMING: 42705000 CPU: 1970.69, 0.00854728/step Wall: 1970.69, 0.00854728/step, 17.3201 hours remaining, 3802.585938 MB of memory 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 1891.6803 10322.0653 6809.9327 88.6420 -67750.4376 -815.9856 0.0000 0.0000 21905.2787 -27548.8241 309.6024 -49454.1029 -27379.0731 310.2088 -324.7330 -285.4446 310431.3789 17.3949 18.3375 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42705000 PRESSURE: 42705500 -582.629 -68.0211 -203.484 -68.0211 662.713 -194.391 -203.484 -194.391 -428.757 GPRESSURE: 42705500 -510.772 -71.482 -134.543 -43.295 650.013 -248.614 -113.619 -253.601 -457.703 PRESSAVG: 42705500 -52.6408 31.3433 12.2782 31.3433 81.001 30.3249 12.2782 30.3249 3.10239 GPRESSAVG: 42705500 -53.9794 32.7994 11.9689 27.9209 81.7294 29.504 11.3293 30.7851 2.25473 TIMING: 42705500 CPU: 1974.96, 0.00853855/step Wall: 1974.96, 0.00853855/step, 17.3012 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42705500 1900.6119 10365.4965 6894.4981 74.8287 -68005.3128 -566.9787 0.0000 0.0000 21859.7639 -27477.0924 308.9591 -49336.8563 -27294.1538 308.7973 -116.2242 -106.1540 310240.0856 10.4875 10.0016 LDB: ============= START OF LOAD BALANCING ============== 1976.93 LDB: ============== END OF LOAD BALANCING =============== 1976.93 LDB: =============== DONE WITH MIGRATION ================ 1976.93 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1977.27 LDB: Largest compute 3195 load 0.039172 is 13.1% of average load 0.298591 LDB: Average compute 0.010247 is 3.4% of average load 0.298591 LDB: TIME 1977.28 LOAD: AVG 0.298591 MAX 0.327239 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.59 MB LDB: TIME 1977.28 LOAD: AVG 0.298591 MAX 0.327239 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: TIME 1977.28 LOAD: AVG 0.298591 MAX 0.314613 PROXIES: TOTAL 1107 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: ============== END OF LOAD BALANCING =============== 1977.28 LDB: =============== DONE WITH MIGRATION ================ 1977.29 Info: useSync: 1 useProxySync: 0 PRESSURE: 42706000 -674.605 300.743 43.5743 300.743 -480.196 -388.761 43.5743 -388.761 -320.836 GPRESSURE: 42706000 -632.959 400.688 14.7258 262.159 -539.497 -421.063 136.671 -226.423 -258.104 PRESSAVG: 42706000 -90.134 -7.52124 -43.2215 -7.52124 107.704 -54.3046 -43.2215 -54.3046 -14.7197 GPRESSAVG: 42706000 -91.7917 -8.2956 -41.6748 -6.29939 106.378 -54.6791 -47.9576 -54.104 -12.7694 TIMING: 42706000 CPU: 1979.21, 0.00849258/step Wall: 1979.21, 0.00849258/step, 17.2069 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42706000 1896.2491 10319.8794 6827.6978 77.3322 -67941.7335 -589.3150 0.0000 0.0000 22012.2677 -27397.6223 311.1145 -49409.8900 -27222.4269 309.7116 -491.8790 -476.8532 310903.3732 0.9501 0.6056 PRESSURE: 42706500 -442.623 -91.0038 -217.651 -91.0038 -358.012 495.701 -217.651 495.701 -748.224 GPRESSURE: 42706500 -419.82 -5.89849 -53.3073 -118.368 -279.601 483.034 -313.899 406.781 -735.233 PRESSAVG: 42706500 -41.1767 -24.4659 22.4598 -24.4659 81.8106 -2.86217 22.4598 -2.86217 -7.36123 GPRESSAVG: 42706500 -40.7237 -24.1881 22.0251 -24.6172 82.7776 -2.19034 21.8293 -1.54582 -9.7793 TIMING: 42706500 CPU: 1983.47, 0.00852763/step Wall: 1983.47, 0.00852763/step, 17.2767 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42706500 1853.9207 10243.0116 6877.1193 74.3726 -67756.8612 -700.5788 0.0000 0.0000 21983.3908 -27425.6251 310.7064 -49409.0159 -27256.0067 309.8307 -516.2864 -478.2178 311555.3437 11.0909 10.7582 PRESSURE: 42707000 508.069 118.377 -126.793 118.377 -356.406 -174.188 -126.793 -174.188 231.44 GPRESSURE: 42707000 538.856 -47.3639 1.58897 190.5 -353.565 -314.174 70.1433 -224.271 241.342 PRESSAVG: 42707000 -20.6058 -69.107 -15.633 -69.107 58.3785 -26.0271 -15.633 -26.0271 7.09245 GPRESSAVG: 42707000 -20.6127 -69.9251 -16.557 -67.1773 57.4328 -28.6908 -15.3475 -24.7642 6.32429 TIMING: 42707000 CPU: 1987.71, 0.00847471/step Wall: 1987.71, 0.0084747/step, 17.1683 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42707000 1864.6692 10337.4106 6899.1899 85.9666 -67921.0749 -623.2023 0.0000 0.0000 21709.5946 -27647.4463 306.8366 -49357.0409 -27484.1594 309.9134 127.7010 142.2112 310271.5317 14.9550 14.3815 LDB: ============= START OF LOAD BALANCING ============== 1990.53 LDB: ============== END OF LOAD BALANCING =============== 1990.53 LDB: =============== DONE WITH MIGRATION ================ 1990.53 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1990.87 LDB: Largest compute 3195 load 0.039020 is 13.1% of average load 0.298946 LDB: Average compute 0.010262 is 3.4% of average load 0.298946 LDB: TIME 1990.88 LOAD: AVG 0.298946 MAX 0.32726 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.59 MB LDB: TIME 1990.88 LOAD: AVG 0.298946 MAX 0.32726 PROXIES: TOTAL 1107 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: TIME 1990.88 LOAD: AVG 0.298946 MAX 0.315192 PROXIES: TOTAL 1107 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: ============== END OF LOAD BALANCING =============== 1990.88 LDB: =============== DONE WITH MIGRATION ================ 1990.89 Info: useSync: 1 useProxySync: 0 PRESSURE: 42707500 421.497 -74.2404 307.698 -74.2404 313.782 63.7673 307.698 63.7673 330.634 GPRESSURE: 42707500 372.76 30.7532 237.746 -15.5138 437.949 14.2069 271.366 203.162 323.014 PRESSAVG: 42707500 -20.9003 -27.1233 48.7141 -27.1233 2.11709 34.2701 48.7141 34.2701 14.1033 GPRESSAVG: 42707500 -23.0016 -25.738 47.3411 -27.965 2.30072 33.5729 48.6184 35.2605 13.8333 TIMING: 42707500 CPU: 1991.96, 0.00849722/step Wall: 1991.96, 0.00849723/step, 17.2128 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42707500 1822.6699 10276.8447 6872.6576 69.7327 -67637.9827 -672.5692 0.0000 0.0000 21733.8307 -27534.8163 307.1792 -49268.6471 -27359.8729 308.9895 355.3043 377.9075 310494.2716 -1.5600 -2.2892 PRESSURE: 42708000 -670.408 -1.59486 -191.073 -1.59486 776.35 -482.713 -191.073 -482.713 261.213 GPRESSURE: 42708000 -380.083 -217.291 -23.2854 -171.28 691.37 -516.078 -173.479 -255.727 168.518 PRESSAVG: 42708000 10.3273 -3.50757 -17.9072 -3.50757 34.3254 20.0289 -17.9072 20.0289 8.4264 GPRESSAVG: 42708000 12.3373 -0.782734 -17.3949 -2.99764 33.0865 20.0536 -20.0092 19.1298 7.10796 TIMING: 42708000 CPU: 1996.21, 0.00850108/step Wall: 1996.21, 0.00850108/step, 17.2194 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42708000 1881.8369 10361.7975 6876.3627 72.9742 -67723.0043 -622.3867 0.0000 0.0000 22117.0016 -27035.4180 312.5948 -49152.4196 -26863.7395 310.7032 122.3850 159.9353 309715.8711 17.6930 17.5106 PRESSURE: 42708500 92.2603 -231.497 -200.879 -231.497 43.175 -214.026 -200.879 -214.026 -406.353 GPRESSURE: 42708500 34.2248 -174.091 -138.795 -256.891 169.717 -184.741 -280.385 -121.104 -387.438 PRESSAVG: 42708500 -92.2632 -47.558 -23.0169 -47.558 96.0848 -42.6295 -23.0169 -42.6295 2.58255 GPRESSAVG: 42708500 -93.6384 -47.2842 -22.8438 -47.8981 96.9825 -43.6876 -22.4552 -42.6389 1.29226 TIMING: 42708500 CPU: 2000.46, 0.00850837/step Wall: 2000.46, 0.00850837/step, 17.233 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42708500 1928.0262 10309.9107 6876.7829 78.5911 -67764.8627 -718.5154 0.0000 0.0000 21874.6075 -27415.4598 309.1689 -49290.0673 -27245.6444 310.1403 -90.3060 -61.1654 310230.1881 2.1347 1.5454 LDB: ============= START OF LOAD BALANCING ============== 2004.14 LDB: ============== END OF LOAD BALANCING =============== 2004.14 LDB: =============== DONE WITH MIGRATION ================ 2004.14 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2004.48 LDB: Largest compute 1074 load 0.037637 is 12.6% of average load 0.299305 LDB: Average compute 0.010292 is 3.4% of average load 0.299305 LDB: TIME 2004.48 LOAD: AVG 0.299305 MAX 0.330312 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.59 MB LDB: TIME 2004.48 LOAD: AVG 0.299305 MAX 0.330312 PROXIES: TOTAL 1107 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: TIME 2004.49 LOAD: AVG 0.299305 MAX 0.315582 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: ============== END OF LOAD BALANCING =============== 2004.49 LDB: =============== DONE WITH MIGRATION ================ 2004.49 Info: useSync: 1 useProxySync: 0 PRESSURE: 42709000 -716.13 -228.402 -72.3446 -228.402 331.857 -131.917 -72.3446 -131.917 252.714 GPRESSURE: 42709000 -618.012 -226.767 -82.5825 -367.768 309.491 -67.942 -134.825 -302.522 309.422 PRESSAVG: 42709000 -8.22427 -52.9463 13.6299 -52.9463 -0.318437 -34.4595 13.6299 -34.4595 -3.63644 GPRESSAVG: 42709000 -8.72299 -52.9755 13.1187 -53.2117 1.28406 -31.6055 13.7392 -34.2582 -3.05079 TIMING: 42709000 CPU: 2004.71, 0.00849652/step Wall: 2004.71, 0.00849652/step, 17.2078 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42709000 1872.6344 10343.0379 6802.4728 66.5560 -67816.1410 -571.1339 0.0000 0.0000 21977.7869 -27324.7868 310.6272 -49302.5738 -27154.5624 309.5099 -43.8529 0.3003 311817.9244 -4.0597 -3.4966 PRESSURE: 42709500 -134.507 138.825 179.45 138.825 86.7869 -105.466 179.45 -105.466 30.3185 GPRESSURE: 42709500 -6.30346 140.771 42.6438 284.065 139.959 -0.691507 123.423 67.7031 -97.9549 PRESSAVG: 42709500 -46.9962 -42.2127 7.49707 -42.2127 40.8445 31.9182 7.49707 31.9182 27.5029 GPRESSAVG: 42709500 -44.9911 -43.2805 8.13455 -41.4665 41.4929 33.2869 10.0158 31.7071 26.3967 TIMING: 42709500 CPU: 2008.95, 0.00847966/step Wall: 2008.95, 0.00847966/step, 17.1725 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42709500 1904.9650 10339.3200 6886.4088 77.4671 -67720.4394 -614.0302 0.0000 0.0000 21917.9986 -27208.3102 309.7822 -49126.3088 -27031.9980 311.1521 -5.8004 11.9001 312845.1306 7.1171 7.6328 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 -63.4859 2.77219 -206.296 2.77219 822.747 238.571 -206.296 238.571 -122.19 GPRESSURE: 42710000 -26.2781 45.2915 -197.817 -187.336 829.512 115.344 -64.456 282.398 -147.672 PRESSAVG: 42710000 -40.2647 -39.7282 66.8995 -39.7282 35.0736 -11.2995 66.8995 -11.2995 17.0263 GPRESSAVG: 42710000 -39.8969 -41.677 67.7058 -41.5294 35.6796 -12.5136 64.4822 -11.4196 18.4885 TIMING: 42710000 CPU: 2013.29, 0.00868765/step Wall: 2013.29, 0.00868765/step, 17.5925 hours remaining, 3802.585938 MB of memory 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 1852.1770 10378.8581 6842.3884 86.6741 -67952.1472 -488.0828 0.0000 0.0000 21878.5273 -27401.6051 309.2243 -49280.1324 -27226.0100 309.5641 212.3570 218.5208 311863.7485 3.9451 4.7571 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42710000 LDB: ============= START OF LOAD BALANCING ============== 2017.82 LDB: ============== END OF LOAD BALANCING =============== 2017.82 LDB: =============== DONE WITH MIGRATION ================ 2017.82 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2018.16 LDB: Largest compute 155 load 0.039007 is 13.0% of average load 0.299569 LDB: Average compute 0.010275 is 3.4% of average load 0.299569 LDB: TIME 2018.17 LOAD: AVG 0.299569 MAX 0.334716 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.59 MB LDB: TIME 2018.17 LOAD: AVG 0.299569 MAX 0.334716 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: TIME 2018.17 LOAD: AVG 0.299569 MAX 0.316014 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: ============== END OF LOAD BALANCING =============== 2018.18 LDB: =============== DONE WITH MIGRATION ================ 2018.18 Info: useSync: 1 useProxySync: 0 PRESSURE: 42710500 -250.289 -434.46 290.733 -434.46 347.164 -225.759 290.733 -225.759 174.476 GPRESSURE: 42710500 -122.846 -259.799 80.1157 -541.226 371.461 -391.933 273.436 -183.164 -11.7607 PRESSAVG: 42710500 1.72029 -7.12754 -36.0265 -7.12754 18.6122 -13.0812 -36.0265 -13.0812 -23.9187 GPRESSAVG: 42710500 1.53694 -3.82634 -36.4764 -5.8424 19.1128 -13.8509 -34.3591 -12.4712 -23.8817 TIMING: 42710500 CPU: 2017.56, 0.008525/step Wall: 2017.56, 0.008525/step, 17.2619 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42710500 1902.0982 10432.6991 6887.8631 91.4761 -67668.9512 -820.7124 0.0000 0.0000 21999.0607 -27176.4665 310.9279 -49175.5272 -27001.3862 310.2252 90.4501 78.9514 311589.0351 -1.1954 -1.0773 PRESSURE: 42711000 -614.928 136.533 -223.913 136.533 -103.04 7.32207 -223.913 7.32207 -168.055 GPRESSURE: 42711000 -412.028 -126.943 -204.196 84.5624 -291.506 176.581 -154.981 -98.6733 -92.0791 PRESSAVG: 42711000 14.2597 -39.3216 6.44922 -39.3216 60.5984 -17.6982 6.44922 -17.6982 -39.5704 GPRESSAVG: 42711000 13.0495 -40.0781 7.20348 -39.2909 61.445 -17.8527 7.70464 -17.4266 -37.4337 TIMING: 42711000 CPU: 2021.8, 0.00848215/step Wall: 2021.8, 0.00848214/step, 17.174 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42711000 1919.2528 10373.3843 6826.9639 81.1089 -67656.7557 -790.9178 0.0000 0.0000 21925.5164 -27321.4473 309.8884 -49246.9637 -27147.9224 310.5126 -295.3411 -265.2044 310430.0694 11.7625 12.3536 PRESSURE: 42711500 -521.691 280.822 -22.1245 280.822 0.8028 -242.558 -22.1245 -242.558 88.2071 GPRESSURE: 42711500 -549.295 452.631 51.8325 193.063 9.33458 -55.3586 107.55 -72.782 122.933 PRESSAVG: 42711500 -15.5363 -39.2391 88.9844 -39.2391 9.60926 -38.2958 88.9844 -38.2958 26.2442 GPRESSAVG: 42711500 -15.8081 -39.8103 90.0401 -38.8642 11.1497 -37.243 88.1232 -38.6342 25.9819 TIMING: 42711500 CPU: 2026.08, 0.00855537/step Wall: 2026.08, 0.00855538/step, 17.3211 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42711500 1860.6552 10235.4149 6837.6256 81.6787 -67738.1739 -714.4482 0.0000 0.0000 22071.2843 -27365.9634 311.9486 -49437.2477 -27190.4630 310.8000 -144.2270 -139.0092 311452.8812 6.7724 7.1078 LDB: ============= START OF LOAD BALANCING ============== 2031.42 LDB: ============== END OF LOAD BALANCING =============== 2031.42 LDB: =============== DONE WITH MIGRATION ================ 2031.42 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2031.76 LDB: Largest compute 130 load 0.039304 is 13.2% of average load 0.298507 LDB: Average compute 0.010254 is 3.4% of average load 0.298507 LDB: TIME 2031.76 LOAD: AVG 0.298507 MAX 0.328557 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.59 MB LDB: TIME 2031.77 LOAD: AVG 0.298507 MAX 0.328557 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: TIME 2031.77 LOAD: AVG 0.298507 MAX 0.314886 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: ============== END OF LOAD BALANCING =============== 2031.77 LDB: =============== DONE WITH MIGRATION ================ 2031.77 Info: useSync: 1 useProxySync: 0 PRESSURE: 42712000 -244.579 56.9842 282.255 56.9842 267.411 -339.069 282.255 -339.069 -60.427 GPRESSURE: 42712000 -114.821 -67.3021 279.881 -57.5245 192.474 -378.637 350.342 -363.065 -21.3091 PRESSAVG: 42712000 -105.224 -27.2104 48.406 -27.2104 154.163 25.7129 48.406 25.7129 11.8903 GPRESSAVG: 42712000 -105.285 -26.7796 49.5928 -28.2967 154.45 26.1024 47.1664 27.3719 13.1363 TIMING: 42712000 CPU: 2030.31, 0.00847817/step Wall: 2030.31, 0.00847817/step, 17.1636 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42712000 1890.4200 10206.8409 6853.0353 82.1926 -67853.7661 -476.2203 0.0000 0.0000 21795.8627 -27501.6350 308.0559 -49297.4977 -27326.3610 308.9886 -12.5316 18.7813 311832.1150 20.2766 20.7672 PRESSURE: 42712500 350.51 -282.692 -290.526 -282.692 -418.035 118.404 -290.526 118.404 -142.064 GPRESSURE: 42712500 331.701 -81.3329 -208.418 -218.358 -286.318 -46.1929 -470.592 112.155 -150.575 PRESSAVG: 42712500 -19.8997 -62.0379 23.6777 -62.0379 25.7939 -7.78515 23.6777 -7.78515 -1.83117 GPRESSAVG: 42712500 -18.1976 -62.4626 21.979 -62.1777 24.4095 -6.98185 24.5531 -8.94038 -2.26376 TIMING: 42712500 CPU: 2034.54, 0.00845223/step Wall: 2034.54, 0.00845223/step, 17.1099 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42712500 1841.7255 10333.0518 6836.8161 84.4114 -67675.0055 -790.0041 0.0000 0.0000 21969.7161 -27399.2887 310.5131 -49369.0048 -27224.3839 310.1238 -69.8630 -35.0639 310923.0330 1.3543 1.3160 PRESSURE: 42713000 -678.802 221.136 301.029 221.136 -508.049 106.184 301.029 106.184 -217.426 GPRESSURE: 42713000 -682.294 144.2 348.066 253.871 -425.49 157.895 225.15 293.365 -237.691 PRESSAVG: 42713000 -7.96853 -0.864253 1.28444 -0.864253 27.8426 41.7156 1.28444 41.7156 3.26953 GPRESSAVG: 42713000 -11.3586 -2.65708 1.34149 -0.858034 27.4083 41.8767 0.674423 41.3359 2.77582 TIMING: 42713000 CPU: 2038.77, 0.00845676/step Wall: 2038.77, 0.00845676/step, 17.1179 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42713000 1855.5891 10172.0104 6805.8121 83.8181 -67489.7866 -851.2932 0.0000 0.0000 21943.6884 -27480.1616 310.1452 -49423.8500 -27309.5392 308.5639 -468.0922 -448.4919 311822.8131 7.7145 6.2752 PRESSURE: 42713500 -195.363 -144.783 145.192 -144.783 396.431 -212.279 145.192 -212.279 -372.886 GPRESSURE: 42713500 -120.327 -132.945 264.83 -8.74227 392.337 31.339 193.949 -292.21 -398.455 PRESSAVG: 42713500 -6.20161 40.9317 56.6873 40.9317 -7.92397 10.534 56.6873 10.534 -5.29182 GPRESSAVG: 42713500 -4.97842 39.1997 56.2814 43.1471 -8.93724 10.8065 58.1306 9.32266 -6.5658 TIMING: 42713500 CPU: 2042.99, 0.00844896/step Wall: 2042.99, 0.00844896/step, 17.1009 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42713500 1889.8366 10209.5812 6822.1998 93.5203 -67670.9505 -677.1657 0.0000 0.0000 22109.0028 -27223.9755 312.4817 -49332.9783 -27056.5885 308.3493 -57.2725 -42.1483 311387.3054 -6.4725 -6.8272 LDB: ============= START OF LOAD BALANCING ============== 2044.96 LDB: ============== END OF LOAD BALANCING =============== 2044.96 LDB: =============== DONE WITH MIGRATION ================ 2044.97 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2045.31 LDB: Largest compute 87 load 0.039166 is 13.1% of average load 0.298493 LDB: Average compute 0.010233 is 3.4% of average load 0.298493 LDB: TIME 2045.31 LOAD: AVG 0.298493 MAX 0.327554 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.59 MB LDB: TIME 2045.31 LOAD: AVG 0.298493 MAX 0.327554 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: TIME 2045.32 LOAD: AVG 0.298493 MAX 0.314841 PROXIES: TOTAL 1107 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: ============== END OF LOAD BALANCING =============== 2045.32 LDB: =============== DONE WITH MIGRATION ================ 2045.32 Info: useSync: 1 useProxySync: 0 PRESSURE: 42714000 272.96 -118.758 -242.79 -118.758 222.242 -18.3874 -242.79 -18.3874 -271.761 GPRESSURE: 42714000 295.672 -96.5106 -220.71 -102.185 177.96 68.9126 -170.012 -101.82 -150.757 PRESSAVG: 42714000 17.5513 53.5117 -19.943 53.5117 -53.5795 -64.1513 -19.943 -64.1513 -27.5693 GPRESSAVG: 42714000 18.0741 54.9459 -19.123 53.3225 -54.8177 -64.0956 -20.0275 -62.3215 -25.7816 TIMING: 42714000 CPU: 2047.26, 0.00853305/step Wall: 2047.26, 0.00853306/step, 17.27 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42714000 1895.7745 10256.4227 6831.7542 88.2122 -68079.0954 -469.8835 0.0000 0.0000 21968.5584 -27508.2570 310.4967 -49476.8154 -27339.1350 309.0741 74.4804 107.6252 310189.4440 -21.1991 -20.8418 PRESSURE: 42714500 339.221 -192.866 -103.303 -192.866 352.854 -296.367 -103.303 -296.367 155.035 GPRESSURE: 42714500 374.684 -313.704 121.074 -205.093 410.341 -287.647 -350.142 -355.942 148.418 PRESSAVG: 42714500 -75.1059 -49.5887 19.9406 -49.5887 7.87609 34.8074 19.9406 34.8074 1.71987 GPRESSAVG: 42714500 -74.9946 -50.526 21.215 -51.5763 8.45357 32.4595 18.1988 35.6366 0.284346 TIMING: 42714500 CPU: 2051.54, 0.00856373/step Wall: 2051.54, 0.00856373/step, 17.3309 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42714500 1909.7182 10404.5253 6899.5570 82.6394 -67817.4182 -573.3334 0.0000 0.0000 21923.0723 -27171.2395 309.8539 -49094.3117 -27004.0830 308.9681 282.3701 311.1479 310993.2631 -21.8367 -22.0856 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 0.172061 -225.205 238.728 -225.205 -375.404 -326.967 238.728 -326.967 -145.617 GPRESSURE: 42715000 -32.3455 -47.9076 261.318 -64.8923 -253.253 -272.964 179.244 -189.803 -212.94 PRESSAVG: 42715000 26.753 -26.2905 -10.8944 -26.2905 7.23327 -36.108 -10.8944 -36.108 -19.0317 GPRESSAVG: 42715000 27.77 -27.5595 -9.9389 -26.0049 7.56175 -35.2619 -11.6496 -34.772 -19.2912 TIMING: 42715000 CPU: 2055.8, 0.00851533/step Wall: 2055.8, 0.00851533/step, 17.2317 hours remaining, 3802.585938 MB of memory 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 1898.1099 10369.2772 6840.9148 76.0035 -67606.3580 -781.7311 0.0000 0.0000 21892.9348 -27310.8489 309.4279 -49203.7837 -27139.2394 311.2014 -173.6162 -166.1796 311839.5810 4.9848 5.3469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42715000 LDB: ============= START OF LOAD BALANCING ============== 2058.61 LDB: ============== END OF LOAD BALANCING =============== 2058.61 LDB: =============== DONE WITH MIGRATION ================ 2058.61 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2058.95 LDB: Largest compute 130 load 0.042481 is 14.2% of average load 0.298586 LDB: Average compute 0.010236 is 3.4% of average load 0.298586 LDB: TIME 2058.96 LOAD: AVG 0.298586 MAX 0.332832 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.59 MB LDB: TIME 2058.96 LOAD: AVG 0.298586 MAX 0.332832 PROXIES: TOTAL 1107 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: TIME 2058.96 LOAD: AVG 0.298586 MAX 0.314869 PROXIES: TOTAL 1107 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: ============== END OF LOAD BALANCING =============== 2058.96 LDB: =============== DONE WITH MIGRATION ================ 2058.97 Info: useSync: 1 useProxySync: 0 PRESSURE: 42715500 137.285 32.1294 -107.118 32.1294 -267.128 -40.6649 -107.118 -40.6649 -43.8381 GPRESSURE: 42715500 -13.7144 80.5004 -174.062 21.4861 -119.529 60.0453 -57.0693 -257.201 -23.7699 PRESSAVG: 42715500 -34.2768 -54.1457 33.5679 -54.1457 49.5072 6.07763 33.5679 6.07763 -11.9359 GPRESSAVG: 42715500 -34.9681 -55.5921 33.2439 -55.5587 49.1859 5.37391 32.355 4.04234 -11.4809 TIMING: 42715500 CPU: 2060.03, 0.00845973/step Wall: 2060.03, 0.00845973/step, 17.118 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42715500 1836.1639 10361.4059 6841.5974 90.6326 -67788.2220 -583.8901 0.0000 0.0000 21929.4977 -27312.8147 309.9447 -49242.3124 -27131.5350 310.6756 -57.8938 -52.3377 312796.6792 1.0982 0.9123 PRESSURE: 42716000 -149.211 403.926 -62.0892 403.926 -62.5151 -425.544 -62.0892 -425.544 -549.715 GPRESSURE: 42716000 -134.169 426.727 -109.108 157.819 -79.196 -373.423 -102.523 -263.063 -518.975 PRESSAVG: 42716000 -1.13375 -21.1364 38.2441 -21.1364 -16.4199 41.6565 38.2441 41.6565 -26.0122 GPRESSAVG: 42716000 -0.336472 -19.0385 37.0526 -21.0395 -15.7334 42.1753 38.5463 42.501 -25.6347 TIMING: 42716000 CPU: 2064.23, 0.00839324/step Wall: 2064.23, 0.00839324/step, 16.9823 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42716000 1864.9852 10398.5740 6788.5268 88.1237 -67597.3115 -683.8552 0.0000 0.0000 21678.1359 -27462.8210 306.3920 -49140.9569 -27294.1780 308.7075 -253.8135 -244.1136 311548.2410 -14.5220 -13.9015 PRESSURE: 42716500 -45.5405 -177.346 -120.957 -177.346 1116.99 143.666 -120.957 143.666 241.627 GPRESSURE: 42716500 57.0769 -119.651 -49.7112 -155.413 1013.76 186.282 -82.6161 147.149 308.989 PRESSAVG: 42716500 33.6646 -14.9354 -25.3171 -14.9354 2.50741 -52.6966 -25.3171 -52.6966 33.4668 GPRESSAVG: 42716500 33.5677 -14.9248 -25.2283 -13.4946 2.8264 -53.8457 -28.1027 -51.7702 33.7456 TIMING: 42716500 CPU: 2068.45, 0.00845611/step Wall: 2068.45, 0.00845611/step, 17.1083 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42716500 1869.3985 10236.6066 6857.1608 87.6843 -67863.0046 -606.0228 0.0000 0.0000 21940.9999 -27477.1774 310.1072 -49418.1773 -27315.2313 309.1869 437.6912 459.9431 309422.1194 23.2129 23.3799 LDB: ============= START OF LOAD BALANCING ============== 2072.14 LDB: ============== END OF LOAD BALANCING =============== 2072.14 LDB: =============== DONE WITH MIGRATION ================ 2072.15 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2072.49 LDB: Largest compute 2939 load 0.039817 is 13.3% of average load 0.298867 LDB: Average compute 0.010260 is 3.4% of average load 0.298867 LDB: TIME 2072.49 LOAD: AVG 0.298867 MAX 0.330565 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.59 MB LDB: TIME 2072.49 LOAD: AVG 0.298867 MAX 0.330565 PROXIES: TOTAL 1107 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: TIME 2072.5 LOAD: AVG 0.298867 MAX 0.31529 PROXIES: TOTAL 1107 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: ============== END OF LOAD BALANCING =============== 2072.5 LDB: =============== DONE WITH MIGRATION ================ 2072.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42717000 -661.383 -260.747 54.3676 -260.747 -368.74 116.524 54.3676 116.524 -603.697 GPRESSURE: 42717000 -390.928 -72.3237 22.2504 -324.858 -412.609 334.081 100.493 -21.5753 -697.942 PRESSAVG: 42717000 -14.4906 -36.4855 -2.14973 -36.4855 -9.34714 -27.5576 -2.14973 -27.5576 8.49447 GPRESSAVG: 42717000 -15.1471 -36.7404 -1.59989 -36.1079 -9.23809 -27.4478 -3.18258 -27.6282 11.9481 TIMING: 42717000 CPU: 2072.73, 0.00855461/step Wall: 2072.73, 0.00855461/step, 17.3065 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42717000 1928.1303 10194.4135 6847.6348 83.2886 -67782.8458 -623.7286 0.0000 0.0000 22011.7139 -27341.3933 311.1067 -49353.1072 -27161.8597 309.6336 -544.6066 -500.4930 311375.1195 -5.1144 -4.1457 PRESSURE: 42717500 -375.938 -138.788 -131.281 -138.788 -97.6565 -438.018 -131.281 -438.018 -6.14078 GPRESSURE: 42717500 -325.386 -299.991 -84.3369 192.29 101.478 -317.345 -156.078 -448.222 -202.246 PRESSAVG: 42717500 39.111 -64.5252 -53.0442 -64.5252 -4.25588 -66.2404 -53.0442 -66.2404 10.7203 GPRESSAVG: 42717500 40.2504 -66.2132 -54.0424 -64.9228 -3.74582 -66.3878 -52.1613 -65.9231 9.37921 TIMING: 42717500 CPU: 2076.97, 0.00848006/step Wall: 2076.97, 0.00848006/step, 17.1545 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42717500 1865.9055 10435.7496 6813.5547 74.2439 -67645.1054 -804.4985 0.0000 0.0000 21918.4058 -27341.7444 309.7879 -49260.1502 -27165.0915 309.7834 -159.9119 -142.0513 310585.1059 15.1918 15.2946 PRESSURE: 42718000 325.863 283.04 -98.3264 283.04 301.252 -9.95453 -98.3264 -9.95453 -264.563 GPRESSURE: 42718000 283.151 385.994 -111.275 129.557 341.864 18.3363 37.0715 68.6851 -270.205 PRESSAVG: 42718000 -13.5983 -69.9348 21.2205 -69.9348 87.7468 -5.98502 21.2205 -5.98502 -11.136 GPRESSAVG: 42718000 -11.9498 -73.7622 20.0053 -68.2874 87.6741 -7.69225 21.4342 -6.13103 -10.167 TIMING: 42718000 CPU: 2081.22, 0.0085034/step Wall: 2081.22, 0.0085034/step, 17.2005 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42718000 1848.9896 10293.3467 6845.9260 79.7836 -68013.8341 -463.9375 0.0000 0.0000 21854.5399 -27555.1859 308.8852 -49409.7257 -27386.2137 308.9320 120.8507 118.2699 309716.1324 21.0042 21.8524 LDB: ============= START OF LOAD BALANCING ============== 2085.76 LDB: ============== END OF LOAD BALANCING =============== 2085.76 LDB: =============== DONE WITH MIGRATION ================ 2085.76 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2086.1 LDB: Largest compute 3273 load 0.039963 is 13.4% of average load 0.298821 LDB: Average compute 0.010261 is 3.4% of average load 0.298821 LDB: TIME 2086.1 LOAD: AVG 0.298821 MAX 0.331992 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.59 MB LDB: TIME 2086.1 LOAD: AVG 0.298821 MAX 0.331992 PROXIES: TOTAL 1107 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: TIME 2086.11 LOAD: AVG 0.298821 MAX 0.315225 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: ============== END OF LOAD BALANCING =============== 2086.11 LDB: =============== DONE WITH MIGRATION ================ 2086.11 Info: useSync: 1 useProxySync: 0 PRESSURE: 42718500 277.366 100.975 -73.1427 100.975 -176.017 54.8093 -73.1427 54.8093 -243.717 GPRESSURE: 42718500 372.945 96.0115 -49.1167 89.7977 -203.684 64.5146 -59.5968 54.5794 -254.141 PRESSAVG: 42718500 -33.2592 -33.2285 22.4679 -33.2285 32.245 -6.90499 22.4679 -6.90499 6.28204 GPRESSAVG: 42718500 -32.5528 -30.8895 22.7437 -35.4199 32.3049 -6.97976 23.7456 -9.58091 5.49815 TIMING: 42718500 CPU: 2085.49, 0.00852492/step Wall: 2085.49, 0.00852492/step, 17.2428 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42718500 1882.8016 10355.9277 6851.8851 74.4170 -68018.7195 -482.5652 0.0000 0.0000 21728.1304 -27608.1228 307.0986 -49336.2531 -27443.1263 308.7561 -47.4559 -28.2932 311435.5148 1.7560 1.7501 PRESSURE: 42719000 54.6213 -57.6543 -169.976 -57.6543 325.999 35.7626 -169.976 35.7626 168.304 GPRESSURE: 42719000 -20.6927 -27.8607 -124.03 -85.1734 405.502 70.5221 -220.472 38.4008 256.942 PRESSAVG: 42719000 -9.51217 -32.6291 -2.21731 -32.6291 24.2621 -3.69128 -2.21731 -3.69128 -4.93094 GPRESSAVG: 42719000 -11.2317 -31.469 -1.10006 -31.9788 23.7488 -3.73821 -4.25245 -4.37477 -6.89341 TIMING: 42719000 CPU: 2089.7, 0.00842379/step Wall: 2089.7, 0.00842379/step, 17.0371 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42719000 1868.5589 10426.8303 6838.7537 92.6497 -67772.3779 -577.5986 0.0000 0.0000 21924.9509 -27198.2330 309.8804 -49123.1840 -27026.6178 308.6751 182.9746 213.9173 311998.0622 3.2730 1.8745 PRESSURE: 42719500 -303.809 364.371 201.901 364.371 313.29 -276.422 201.901 -276.422 402.888 GPRESSURE: 42719500 -197.481 192.639 64.8556 154.889 145.423 -1.79243 99.2325 -295.232 511.054 PRESSAVG: 42719500 25.5641 -44.541 5.90857 -44.541 48.3558 -13.3583 5.90857 -13.3583 -5.84806 GPRESSAVG: 42719500 28.184 -47.5192 5.97915 -44.0313 47.6029 -11.4746 5.53094 -12.8515 -7.20286 TIMING: 42719500 CPU: 2093.91, 0.00841996/step Wall: 2093.91, 0.00841996/step, 17.0282 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42719500 1868.8961 10353.1203 6895.6281 78.4869 -67844.2278 -625.9311 0.0000 0.0000 22088.1119 -27185.9156 312.1865 -49274.0275 -27006.9911 310.3597 137.4565 152.9989 311376.8634 22.6906 22.8613 LDB: ============= START OF LOAD BALANCING ============== 2099.27 LDB: ============== END OF LOAD BALANCING =============== 2099.27 LDB: =============== DONE WITH MIGRATION ================ 2099.27 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2099.61 LDB: Largest compute 121 load 0.038817 is 13.0% of average load 0.299036 LDB: Average compute 0.010259 is 3.4% of average load 0.299036 LDB: TIME 2099.61 LOAD: AVG 0.299036 MAX 0.325723 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.59 MB LDB: TIME 2099.61 LOAD: AVG 0.299036 MAX 0.325723 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: TIME 2099.61 LOAD: AVG 0.299036 MAX 0.315323 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: ============== END OF LOAD BALANCING =============== 2099.62 LDB: =============== DONE WITH MIGRATION ================ 2099.62 Info: useSync: 1 useProxySync: 0 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 -381.642 -95.361 33.5626 -95.361 296.956 -84.7495 33.5626 -84.7495 -283.626 GPRESSURE: 42720000 -360.969 29.2093 30.2775 -101.717 325.635 -76.5091 -61.3436 13.2536 -308.207 PRESSAVG: 42720000 -2.2271 -8.43353 2.13818 -8.43353 40.8701 -45.9388 2.13818 -45.9388 -21.2633 GPRESSAVG: 42720000 -2.12216 -6.118 1.19149 -10.1124 41.5651 -47.1218 4.51782 -44.8355 -19.5946 TIMING: 42720000 CPU: 2098.17, 0.00853337/step Wall: 2098.17, 0.00853337/step, 17.2564 hours remaining, 3802.585938 MB of memory 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 1863.9218 10312.8426 6843.9377 90.0212 -67961.2459 -595.9964 0.0000 0.0000 22196.4317 -27250.0872 313.7174 -49446.5190 -27062.1431 310.3078 -122.7706 -114.5137 311548.3555 5.7932 6.6161 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42720000 PRESSURE: 42720500 -95.7034 204.439 -24.7706 204.439 -491.318 58.2095 -24.7706 58.2095 -284.309 GPRESSURE: 42720500 133.04 209.626 -45.5393 8.41011 -491.325 -0.256767 -176.267 46.8135 -498.522 PRESSAVG: 42720500 -29.5592 5.82438 26.2898 5.82438 22.9296 3.832 26.2898 3.832 -10.8075 GPRESSAVG: 42720500 -30.6267 5.23082 25.4319 7.67477 24.1445 2.75843 24.824 2.84639 -11.2927 TIMING: 42720500 CPU: 2102.4, 0.00845956/step Wall: 2102.4, 0.00845956/step, 17.1059 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42720500 1893.4426 10346.4638 6819.3263 79.8317 -67565.8922 -741.4749 0.0000 0.0000 21979.4860 -27188.8168 310.6512 -49168.3028 -27011.4824 309.5554 -290.4437 -285.6025 311272.2431 -5.8123 -5.9250 PRESSURE: 42721000 -86.4367 -64.0794 130.408 -64.0794 566.213 53.7291 130.408 53.7291 87.6213 GPRESSURE: 42721000 73.9687 209.244 161.816 -150.232 464.395 108.122 -10.4884 -297.237 111.035 PRESSAVG: 42721000 -3.19155 -23.7885 30.6944 -23.7885 19.3367 16.7636 30.6944 16.7636 -26.304 GPRESSAVG: 42721000 -1.97048 -25.9636 31.1456 -23.543 17.8081 17.5633 29.5752 17.4143 -25.4741 TIMING: 42721000 CPU: 2106.67, 0.00853156/step Wall: 2106.67, 0.00853157/step, 17.2504 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42721000 1830.2920 10486.5063 6847.0935 81.6410 -67652.2535 -651.7212 0.0000 0.0000 21839.2628 -27219.1791 308.6693 -49058.4419 -27054.7269 311.0607 189.1326 216.4664 310220.5617 -3.3863 -3.2121 PRESSURE: 42721500 -166.419 68.288 -122.109 68.288 -125.421 -67.1937 -122.109 -67.1937 -231.863 GPRESSURE: 42721500 -3.84325 177.783 -57.9969 -92.7162 -120.863 -87.4297 -86.8822 -113.558 -374.634 PRESSAVG: 42721500 -41.5348 -26.5936 -15.8495 -26.5936 22.4207 -16.3134 -15.8495 -16.3134 31.6202 GPRESSAVG: 42721500 -41.8916 -25.5751 -16.8071 -28.6674 22.1859 -16.3127 -14.3012 -13.5336 32.5672 TIMING: 42721500 CPU: 2110.95, 0.00856857/step Wall: 2110.95, 0.00856857/step, 17.324 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42721500 1823.0867 10382.6462 6821.7346 84.5338 -67661.5879 -616.9161 0.0000 0.0000 22196.5340 -26969.9687 313.7189 -49166.5027 -26789.5974 312.2454 -174.5674 -166.4466 311850.9136 4.1687 4.2872 LDB: ============= START OF LOAD BALANCING ============== 2112.93 LDB: ============== END OF LOAD BALANCING =============== 2112.93 LDB: =============== DONE WITH MIGRATION ================ 2112.93 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2113.27 LDB: Largest compute 87 load 0.039894 is 13.4% of average load 0.297427 LDB: Average compute 0.010224 is 3.4% of average load 0.297427 LDB: TIME 2113.27 LOAD: AVG 0.297427 MAX 0.328583 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.59 MB LDB: TIME 2113.28 LOAD: AVG 0.297427 MAX 0.328583 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: TIME 2113.28 LOAD: AVG 0.297427 MAX 0.313656 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: ============== END OF LOAD BALANCING =============== 2113.28 LDB: =============== DONE WITH MIGRATION ================ 2113.29 Info: useSync: 1 useProxySync: 0 PRESSURE: 42722000 -339.265 -288.627 104.166 -288.627 -238.153 110.218 104.166 110.218 -132.891 GPRESSURE: 42722000 -332.318 -404.178 112.546 -402.735 -213.386 1.67662 58.5505 299.695 -80.5742 PRESSAVG: 42722000 -22.3968 -21.913 -1.38389 -21.913 19.4844 -20.2419 -1.38389 -20.2419 -15.477 GPRESSAVG: 42722000 -21.3719 -23.2255 -1.12805 -22.592 20.6 -19.6854 -3.78555 -21.7349 -16.1453 TIMING: 42722000 CPU: 2115.18, 0.00845934/step Wall: 2115.18, 0.00845934/step, 17.102 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42722000 1883.0254 10343.7735 6946.1416 89.7794 -67572.9995 -726.2932 0.0000 0.0000 21947.5790 -27088.9938 310.2002 -49036.5728 -26916.2617 311.6373 -236.7694 -208.7594 312368.7486 -6.1298 -5.6391 PRESSURE: 42722500 -161.058 116.607 236.711 116.607 -107.092 -39.438 236.711 -39.438 85.4029 GPRESSURE: 42722500 -183.046 206.151 254.096 -83.2006 -157.626 59.7357 89.617 -76.08 242.836 PRESSAVG: 42722500 -50.4344 -8.93769 -13.5357 -8.93769 62.0233 7.48991 -13.5357 7.48991 25.4344 GPRESSAVG: 42722500 -49.4286 -8.00191 -14.0368 -9.39803 61.713 7.83236 -12.798 5.46493 26.9483 TIMING: 42722500 CPU: 2119.41, 0.00844815/step Wall: 2119.41, 0.00844814/step, 17.0782 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42722500 1899.2173 10380.2553 6874.4600 83.2276 -67495.6892 -686.5060 0.0000 0.0000 21915.4029 -27029.6320 309.7455 -48945.0350 -26864.5224 310.6755 -60.9158 -32.6120 312270.3614 12.3411 13.0776 PRESSURE: 42723000 14.8713 -36.08 -110.935 -36.08 -44.801 81.0987 -110.935 81.0987 266.168 GPRESSURE: 42723000 335.315 -81.653 -152.856 77.3648 -62.0049 195.686 -108.248 176.965 6.64884 PRESSAVG: 42723000 15.8226 -2.01892 -14.2625 -2.01892 23.1239 -17.3811 -14.2625 -17.3811 1.72091 GPRESSAVG: 42723000 16.8913 -1.33096 -13.5917 -1.54457 22.041 -15.6059 -15.7731 -17.3623 2.02822 TIMING: 42723000 CPU: 2123.64, 0.00845737/step Wall: 2123.64, 0.00845737/step, 17.0956 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42723000 1836.8344 10447.1330 6816.8072 88.5344 -67595.3330 -664.2922 0.0000 0.0000 22019.3628 -27050.9533 311.2148 -49070.3161 -26879.5579 311.5507 78.7461 93.3195 310658.1969 13.5558 13.6535 LDB: ============= START OF LOAD BALANCING ============== 2126.45 LDB: ============== END OF LOAD BALANCING =============== 2126.45 LDB: =============== DONE WITH MIGRATION ================ 2126.45 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2126.8 LDB: Largest compute 3195 load 0.037910 is 12.7% of average load 0.299366 LDB: Average compute 0.010273 is 3.4% of average load 0.299366 LDB: TIME 2126.8 LOAD: AVG 0.299366 MAX 0.331358 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.59 MB LDB: TIME 2126.8 LOAD: AVG 0.299366 MAX 0.331358 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: TIME 2126.8 LOAD: AVG 0.299366 MAX 0.31567 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: ============== END OF LOAD BALANCING =============== 2126.81 LDB: =============== DONE WITH MIGRATION ================ 2126.81 Info: useSync: 1 useProxySync: 0 PRESSURE: 42723500 26.4989 -67.4302 295.265 -67.4302 -452.312 126.334 295.265 126.334 -479.063 GPRESSURE: 42723500 -33.4931 -125.372 413.102 23.3418 -437.619 31.6855 193.55 237.73 -394.7 PRESSAVG: 42723500 -23.8309 -45.1 -10.9684 -45.1 12.2341 7.11903 -10.9684 7.11903 -28.5332 GPRESSAVG: 42723500 -24.0881 -42.8334 -11.4611 -43.1898 11.5016 6.45945 -11.0514 6.73379 -30.3174 TIMING: 42723500 CPU: 2127.88, 0.00849689/step Wall: 2127.88, 0.00849688/step, 17.1743 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42723500 1842.0703 10200.0021 6894.2898 89.0753 -67668.5606 -733.4844 0.0000 0.0000 22101.7070 -27274.9005 312.3786 -49376.6075 -27102.8606 311.2856 -301.6252 -288.6040 310886.5804 -13.3767 -14.3013 PRESSURE: 42724000 -99.0179 83.2675 -329.35 83.2675 174.87 75.1406 -329.35 75.1406 -559.009 GPRESSURE: 42724000 -212.528 -25.6219 -153.64 -10.189 246.34 98.1787 -326.92 130.764 -427.1 PRESSAVG: 42724000 32.9831 -28.5641 -24.8462 -28.5641 -15.7301 -41.0316 -24.8462 -41.0316 0.721708 GPRESSAVG: 42724000 32.8177 -27.763 -23.0396 -29.3522 -13.9379 -41.7542 -23.6301 -41.1669 0.600306 TIMING: 42724000 CPU: 2132.11, 0.00845297/step Wall: 2132.11, 0.00845297/step, 17.0844 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42724000 1850.4965 10271.1572 6928.9513 85.1546 -67888.1689 -543.0798 0.0000 0.0000 21768.9351 -27526.5541 307.6753 -49295.4891 -27344.4883 308.8621 -161.0524 -131.0961 310968.4486 5.9916 6.4934 PRESSURE: 42724500 83.8685 48.2188 175.351 48.2188 -681.945 546.58 175.351 546.58 -259.9 GPRESSURE: 42724500 -142.44 134.907 198.953 -162.204 -428.482 370.839 165.044 500.58 -258.145 PRESSAVG: 42724500 -14.3936 -60.2422 35.3562 -60.2422 10.2636 10.8644 35.3562 10.8644 -7.19399 GPRESSAVG: 42724500 -16.1933 -61.7781 34.8758 -58.1265 9.83989 12.0402 35.2429 9.17993 -6.44434 TIMING: 42724500 CPU: 2136.36, 0.00850113/step Wall: 2136.36, 0.00850113/step, 17.1806 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42724500 1877.5555 10276.1313 6821.7319 78.9929 -67751.9608 -648.8645 0.0000 0.0000 21891.4178 -27454.9959 309.4065 -49346.4137 -27287.3384 308.7511 -285.9922 -276.3557 312480.4691 -3.7747 -4.2659 LDB: ============= START OF LOAD BALANCING ============== 2140.04 LDB: ============== END OF LOAD BALANCING =============== 2140.04 LDB: =============== DONE WITH MIGRATION ================ 2140.04 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2140.38 LDB: Largest compute 3195 load 0.039871 is 13.4% of average load 0.297669 LDB: Average compute 0.010252 is 3.4% of average load 0.297669 LDB: TIME 2140.38 LOAD: AVG 0.297669 MAX 0.326888 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.59 MB LDB: TIME 2140.38 LOAD: AVG 0.297669 MAX 0.326888 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: TIME 2140.39 LOAD: AVG 0.297669 MAX 0.314036 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: ============== END OF LOAD BALANCING =============== 2140.39 LDB: =============== DONE WITH MIGRATION ================ 2140.39 Info: useSync: 1 useProxySync: 0 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 105.177 -186.538 315.425 -186.538 25.4645 -146.437 315.425 -146.437 -14.8543 GPRESSURE: 42725000 -69.29 -129.817 281.679 -1.01127 189.238 61.5259 362.484 -238.635 55.7699 PRESSAVG: 42725000 4.91588 -47.5531 8.77192 -47.5531 -26.468 -17.4377 8.77192 -17.4377 -10.4307 GPRESSAVG: 42725000 4.41965 -48.6111 7.79137 -47.5805 -26.2719 -17.8244 8.25975 -16.7797 -10.9722 TIMING: 42725000 CPU: 2140.64, 0.0085546/step Wall: 2140.64, 0.0085546/step, 17.2874 hours remaining, 3802.585938 MB of memory 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 1865.4297 10390.5789 6836.0068 80.0793 -68019.5166 -436.9972 0.0000 0.0000 22028.7139 -27255.7052 311.3470 -49284.4191 -27085.3721 309.5925 38.5958 58.5725 312401.2813 -10.6610 -10.9415 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42725000 PRESSURE: 42725500 322.923 -643.428 87.9651 -643.428 63.9589 -243.324 87.9651 -243.324 391.426 GPRESSURE: 42725500 263.151 -697.62 148.907 -309.278 160.477 -89.0606 84.1636 -80.0508 364.33 PRESSAVG: 42725500 9.20062 -48.3479 -15.9964 -48.3479 -83.7179 28.2141 -15.9964 28.2141 -35.9585 GPRESSAVG: 42725500 10.7903 -47.3727 -15.9005 -50.3335 -84.0885 28.3595 -14.6755 28.7932 -36.6129 TIMING: 42725500 CPU: 2144.89, 0.00851129/step Wall: 2144.89, 0.00851129/step, 17.1987 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42725500 1826.7089 10343.1596 6837.5811 84.1491 -67857.2541 -469.4116 0.0000 0.0000 22053.6845 -27181.3826 311.6999 -49235.0670 -26998.2192 310.9191 259.4361 262.6524 311372.7272 -36.8253 -36.6371 PRESSURE: 42726000 -58.9078 285.435 49.0112 285.435 -293.021 -127.654 49.0112 -127.654 -427.998 GPRESSURE: 42726000 -67.0117 245.111 11.4894 293.489 -121.33 -94.9006 -80.3865 -259.106 -524.316 PRESSAVG: 42726000 22.8327 40.3423 80.0164 40.3423 -4.8625 -37.4704 80.0164 -37.4704 26.9751 GPRESSAVG: 42726000 24.8378 41.0093 80.6497 37.5059 -3.65308 -38.0981 77.055 -36.9832 26.5307 TIMING: 42726000 CPU: 2149.17, 0.00854606/step Wall: 2149.17, 0.00854606/step, 17.2678 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42726000 1970.0805 10306.2969 6858.9785 62.3847 -67735.2792 -709.7548 0.0000 0.0000 21898.9970 -27348.2963 309.5136 -49247.2934 -27179.0185 310.7657 -259.9759 -237.5523 308926.5810 14.9818 15.9052 LDB: ============= START OF LOAD BALANCING ============== 2153.69 LDB: ============== END OF LOAD BALANCING =============== 2153.69 LDB: =============== DONE WITH MIGRATION ================ 2153.69 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2154.03 LDB: Largest compute 121 load 0.039428 is 13.2% of average load 0.299629 LDB: Average compute 0.010324 is 3.4% of average load 0.299629 LDB: TIME 2154.03 LOAD: AVG 0.299629 MAX 0.321043 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.59 MB LDB: TIME 2154.04 LOAD: AVG 0.299629 MAX 0.321043 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: TIME 2154.04 LOAD: AVG 0.299629 MAX 0.315785 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: ============== END OF LOAD BALANCING =============== 2154.04 LDB: =============== DONE WITH MIGRATION ================ 2154.04 Info: useSync: 1 useProxySync: 0 PRESSURE: 42726500 88.0668 138.016 312.594 138.016 -386.758 227.04 312.594 227.04 -129.683 GPRESSURE: 42726500 -27.285 -26.6219 247.699 50.0655 -267.193 232.28 317.066 167.619 -176.216 PRESSAVG: 42726500 -11.5427 46.4307 -27.482 46.4307 -41.2483 10.1787 -27.482 10.1787 -19.0953 GPRESSAVG: 42726500 -12.6386 45.2358 -26.4205 44.4035 -39.954 8.48147 -25.8225 9.47443 -16.8289 TIMING: 42726500 CPU: 2153.43, 0.00853175/step Wall: 2153.43, 0.00853175/step, 17.2377 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42726500 1882.9018 10409.9986 6894.1776 90.2535 -67712.9275 -665.5531 0.0000 0.0000 22098.5608 -27002.5883 312.3342 -49101.1491 -26819.1975 311.3470 -142.7917 -156.8980 309852.9222 -23.9621 -23.1405 PRESSURE: 42727000 786.359 34.1859 78.7861 34.1859 639.502 175.495 78.7861 175.495 467.972 GPRESSURE: 42727000 768.551 -50.704 -22.3725 111.738 617.703 90.5358 -43.4661 60.0021 589.026 PRESSAVG: 42727000 63.5181 80.2204 -57.03 80.2204 -52.7094 37.7596 -57.03 37.7596 20.3168 GPRESSAVG: 42727000 65.8394 80.0863 -57.9919 79.355 -52.5962 38.3026 -57.9669 38.8772 23.045 TIMING: 42727000 CPU: 2157.69, 0.00852131/step Wall: 2157.69, 0.00852131/step, 17.2154 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42727000 1843.3026 10427.3974 6890.0146 84.9659 -67908.3564 -518.7666 0.0000 0.0000 21921.4886 -27259.9540 309.8315 -49181.4426 -27085.1668 311.4931 631.2773 658.4264 310111.7433 10.3752 12.0961 PRESSURE: 42727500 100.073 -229.178 369.566 -229.178 148.707 91.6421 369.566 91.6421 798.689 GPRESSURE: 42727500 295.41 -297.883 256.554 -392.584 14.8461 118.483 161.858 -46.904 777.92 PRESSAVG: 42727500 43.605 -14.9667 -37.5384 -14.9667 -6.38978 -58.1285 -37.5384 -58.1285 7.76636 GPRESSAVG: 42727500 43.4392 -15.0972 -37.1606 -13.5167 -9.16174 -58.448 -37.4944 -57.479 5.87425 TIMING: 42727500 CPU: 2161.94, 0.00848548/step Wall: 2161.94, 0.00848548/step, 17.1418 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42727500 1909.5756 10457.4626 6797.9359 84.8496 -67744.3758 -710.2859 0.0000 0.0000 22093.7851 -27111.0530 312.2667 -49204.8381 -26934.3923 311.2403 349.1564 362.7255 310316.6830 14.9939 13.3839 LDB: ============= START OF LOAD BALANCING ============== 2167.3 LDB: ============== END OF LOAD BALANCING =============== 2167.3 LDB: =============== DONE WITH MIGRATION ================ 2167.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2167.64 LDB: Largest compute 130 load 0.039310 is 13.2% of average load 0.297401 LDB: Average compute 0.010246 is 3.4% of average load 0.297401 LDB: TIME 2167.65 LOAD: AVG 0.297401 MAX 0.328857 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.59 MB LDB: TIME 2167.65 LOAD: AVG 0.297401 MAX 0.328857 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: TIME 2167.65 LOAD: AVG 0.297401 MAX 0.313675 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: ============== END OF LOAD BALANCING =============== 2167.66 LDB: =============== DONE WITH MIGRATION ================ 2167.66 Info: useSync: 1 useProxySync: 0 PRESSURE: 42728000 228.933 -20.8569 108.089 -20.8569 278.424 26.9678 108.089 26.9678 -828.984 GPRESSURE: 42728000 172.893 -67.3277 95.6217 30.6436 284.51 165.686 110.353 30.5735 -686.378 PRESSAVG: 42728000 7.7264 -21.0279 28.0423 -21.0279 40.7562 43.5743 28.0423 43.5743 3.66609 GPRESSAVG: 42728000 6.40586 -18.3061 27.2329 -20.9695 43.8699 44.6672 27.2004 43.3901 5.19304 TIMING: 42728000 CPU: 2166.19, 0.00851448/step Wall: 2166.19, 0.00851448/step, 17.1993 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42728000 1890.9591 10357.7298 6840.3871 82.4898 -67917.5858 -500.5242 0.0000 0.0000 21735.4576 -27511.0865 307.2022 -49246.5441 -27342.2231 310.6058 -107.2093 -76.3252 310445.1380 17.3829 18.4896 PRESSURE: 42728500 -888.666 -54.6827 -23.7288 -54.6827 -446.742 264.301 -23.7288 264.301 -699.863 GPRESSURE: 42728500 -838.716 -98.6632 -56.6573 -201.931 -460.026 87.8484 -357.634 315.66 -668.877 PRESSAVG: 42728500 8.51605 -62.184 -29.5615 -62.184 -12.7562 -10.3115 -29.5615 -10.3115 23.6901 GPRESSAVG: 42728500 8.01159 -62.289 -30.6479 -60.7074 -12.1977 -11.1411 -30.557 -10.9193 22.5283 TIMING: 42728500 CPU: 2170.41, 0.00843756/step Wall: 2170.41, 0.00843756/step, 17.0427 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42728500 1903.1459 10235.1975 6869.7194 87.3988 -67629.3609 -698.3352 0.0000 0.0000 21972.5360 -27259.6986 310.5530 -49232.2346 -27088.5006 309.8187 -678.4236 -655.8729 310665.5848 6.4833 6.1141 PRESSURE: 42729000 5.3181 114.48 -544.682 114.48 296.616 120.817 -544.682 120.817 -84.1764 GPRESSURE: 42729000 -136.412 77.8208 -457.613 103.468 269.573 174.815 -449.707 161.94 59.7851 PRESSAVG: 42729000 -27.5339 -34.6092 -20.1773 -34.6092 -5.56677 -8.67557 -20.1773 -8.67557 9.0991 GPRESSAVG: 42729000 -26.5682 -35.2349 -19.6084 -35.1072 -5.47006 -7.70549 -20.09 -7.936 9.79102 TIMING: 42729000 CPU: 2174.63, 0.0084398/step Wall: 2174.63, 0.0084398/step, 17.0461 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42729000 1857.1903 10432.5379 6881.7315 82.7924 -67519.7063 -672.2185 0.0000 0.0000 21783.5896 -27154.0831 307.8825 -48937.6727 -26982.3043 310.9039 72.5860 64.3154 311796.2429 -8.0005 -7.4157 PRESSURE: 42729500 406.691 -115.092 -266.06 -115.092 185.869 194.173 -266.06 194.173 -831.686 GPRESSURE: 42729500 378.422 42.5557 -284.303 -234.018 172.138 264.253 -163.658 145.042 -797.159 PRESSAVG: 42729500 -60.2279 -10.694 76.729 -10.694 40.5165 -4.79902 76.729 -4.79902 -19.4011 GPRESSAVG: 42729500 -60.0043 -12.2245 75.3008 -7.45468 40.7319 -3.1389 76.6038 -3.5032 -20.931 TIMING: 42729500 CPU: 2178.84, 0.00841436/step Wall: 2178.84, 0.00841436/step, 16.9935 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42729500 1929.5342 10404.7334 6871.1669 80.4253 -67862.3785 -608.6697 0.0000 0.0000 21938.8587 -27246.3297 310.0770 -49185.1885 -27080.6400 310.6606 -79.7087 -82.1996 310587.2274 -13.0375 -13.4011 LDB: ============= START OF LOAD BALANCING ============== 2180.81 LDB: ============== END OF LOAD BALANCING =============== 2180.81 LDB: =============== DONE WITH MIGRATION ================ 2180.81 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2181.15 LDB: Largest compute 3192 load 0.037281 is 12.5% of average load 0.299314 LDB: Average compute 0.010294 is 3.4% of average load 0.299314 LDB: TIME 2181.15 LOAD: AVG 0.299314 MAX 0.329828 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.59 MB LDB: TIME 2181.16 LOAD: AVG 0.299314 MAX 0.329828 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: TIME 2181.16 LOAD: AVG 0.299314 MAX 0.315765 PROXIES: TOTAL 1109 MAXPE 20 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: ============== END OF LOAD BALANCING =============== 2181.16 LDB: =============== DONE WITH MIGRATION ================ 2181.17 Info: useSync: 1 useProxySync: 0 PRESSURE: 42730000 477.487 46.465 -451.564 46.465 611.683 -38.3234 -451.564 -38.3234 888.505 GPRESSURE: 42730000 662.367 202.361 -579.378 -38.2127 500.24 -143.751 -427.976 111.164 859.389 PRESSAVG: 42730000 2.37767 23.9838 14.6547 23.9838 50.6415 -31.9951 14.6547 -31.9951 -10.4071 GPRESSAVG: 42730000 1.84667 24.1691 16.7213 22.3049 48.4013 -32.1527 13.628 -32.094 -7.5876 TIMING: 42730000 CPU: 2183.07, 0.00846701/step Wall: 2183.07, 0.00846701/step, 17.0987 hours remaining, 3802.585938 MB of memory 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 1852.1539 10316.4482 6853.2611 91.0290 -67974.1459 -530.9115 0.0000 0.0000 21869.5034 -27522.6619 309.0967 -49392.1652 -27345.1878 310.4124 659.2251 673.9986 310652.9395 14.2040 14.2201 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42730000 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: 42730500 35.5114 616.659 188.868 616.659 -136.871 -166.113 188.868 -166.113 331.221 GPRESSURE: 42730500 38.2593 359.921 220.46 490.245 44.0143 -160.682 108.805 -175.749 354.926 PRESSAVG: 42730500 8.40444 -43.4891 48.1092 -43.4891 15.1352 -15.663 48.1092 -15.663 -44.4116 GPRESSAVG: 42730500 6.89044 -42.1097 48.3366 -41.743 16.0208 -16.8851 48.5546 -17.4257 -44.3785 TIMING: 42730500 CPU: 2187.33, 0.0085183/step Wall: 2187.33, 0.0085183/step, 17.2011 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42730500 1867.9476 10251.1313 6887.7000 99.7326 -67875.4368 -673.8350 0.0000 0.0000 22084.6768 -27358.0834 312.1379 -49442.7603 -27188.7848 310.1252 76.6205 145.7332 311700.0647 -6.9573 -7.1558 PRESSURE: 42731000 80.9079 391.296 -151.455 391.296 306.712 352.986 -151.455 352.986 75.3321 GPRESSURE: 42731000 164.385 304.132 -184.992 174.58 287.725 361.643 -62.2645 54.7841 47.9451 PRESSAVG: 42731000 51.8124 -19.6114 -9.47892 -19.6114 -36.5063 -4.23116 -9.47892 -4.23116 -3.63792 GPRESSAVG: 42731000 51.7576 -19.3885 -10.4027 -21.2279 -36.344 -4.76728 -9.29069 -5.22914 -2.97872 TIMING: 42731000 CPU: 2191.56, 0.00845667/step Wall: 2191.56, 0.00845667/step, 17.0754 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42731000 1868.8607 10254.4789 6862.9969 85.9462 -67861.1083 -506.9305 0.0000 0.0000 21874.1321 -27421.6240 309.1622 -49295.7561 -27246.6217 310.7426 154.3175 166.6852 310870.3568 3.8894 4.1450 LDB: ============= START OF LOAD BALANCING ============== 2194.39 LDB: ============== END OF LOAD BALANCING =============== 2194.39 LDB: =============== DONE WITH MIGRATION ================ 2194.39 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2194.73 LDB: Largest compute 3273 load 0.043234 is 14.5% of average load 0.297739 LDB: Average compute 0.010264 is 3.4% of average load 0.297739 LDB: TIME 2194.73 LOAD: AVG 0.297739 MAX 0.325478 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.59 MB LDB: TIME 2194.73 LOAD: AVG 0.297739 MAX 0.325478 PROXIES: TOTAL 1109 MAXPE 20 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: TIME 2194.74 LOAD: AVG 0.297739 MAX 0.313996 PROXIES: TOTAL 1109 MAXPE 20 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: ============== END OF LOAD BALANCING =============== 2194.74 LDB: =============== DONE WITH MIGRATION ================ 2194.74 Info: useSync: 1 useProxySync: 0 PRESSURE: 42731500 -493.784 400.204 347.248 400.204 846.406 51.3191 347.248 51.3191 -254.787 GPRESSURE: 42731500 -282.577 486.283 288.707 343.485 587.244 -4.89732 497.111 -28.0344 -234.496 PRESSAVG: 42731500 17.7194 -67.8565 23.5014 -67.8565 -18.0938 -6.97153 23.5014 -6.97153 -24.3533 GPRESSAVG: 42731500 19.0155 -64.7278 23.1887 -67.5773 -17.8476 -6.99578 20.6824 -5.54207 -27.0233 TIMING: 42731500 CPU: 2195.81, 0.0084929/step Wall: 2195.81, 0.0084929/step, 17.1474 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42731500 1879.6286 10284.2790 6844.7915 90.6239 -67895.7927 -562.3128 0.0000 0.0000 22031.7119 -27327.0707 311.3893 -49358.7826 -27151.5878 310.0337 32.6119 23.3902 311595.7975 -8.2426 -8.6185 PRESSURE: 42732000 250.163 -147.653 -247.626 -147.653 258.156 283.542 -247.626 283.542 -139.255 GPRESSURE: 42732000 253.776 -175.807 -319.16 -237.929 165.421 348.26 -390.815 169.848 8.49982 PRESSAVG: 42732000 12.2847 21.279 21.8308 21.279 25.562 -70.9087 21.8308 -70.9087 -10.6774 GPRESSAVG: 42732000 10.7266 19.6152 21.7661 21.6591 26.8463 -71.3471 20.643 -72.3803 -10.5641 TIMING: 42732000 CPU: 2200.03, 0.00844493/step Wall: 2200.03, 0.00844493/step, 17.0494 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42732000 1844.3278 10379.9245 6850.4603 83.4496 -67875.5448 -565.5630 0.0000 0.0000 22061.4174 -27221.5283 311.8092 -49282.9457 -27036.9658 310.7638 123.0212 142.5656 311999.9519 9.0564 9.0029 PRESSURE: 42732500 -367.756 -196.617 -129.764 -196.617 -301.793 -267.191 -129.764 -267.191 -238.079 GPRESSURE: 42732500 -400.035 -238.546 -191.809 -111.728 -337.558 -111.527 -126.671 -240.819 -40.4026 PRESSAVG: 42732500 -9.64877 49.8732 -47.1053 49.8732 13.6828 -65.2158 -47.1053 -65.2158 -25.2615 GPRESSAVG: 42732500 -8.28134 50.4484 -47.7672 50.4107 14.0651 -65.5574 -44.2539 -65.5215 -24.9401 TIMING: 42732500 CPU: 2204.24, 0.00842557/step Wall: 2204.24, 0.00842557/step, 17.0091 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42732500 1848.9318 10389.2022 6883.1685 83.6695 -67826.0945 -683.5933 0.0000 0.0000 21800.1433 -27504.5725 308.1164 -49304.7158 -27340.3621 310.3182 -302.5426 -259.3321 311414.4083 -7.0758 -6.3854 LDB: ============= START OF LOAD BALANCING ============== 2207.9 LDB: ============== END OF LOAD BALANCING =============== 2207.9 LDB: =============== DONE WITH MIGRATION ================ 2207.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2208.24 LDB: Largest compute 121 load 0.039012 is 13.1% of average load 0.297604 LDB: Average compute 0.010227 is 3.4% of average load 0.297604 LDB: TIME 2208.24 LOAD: AVG 0.297604 MAX 0.323476 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.59 MB LDB: TIME 2208.24 LOAD: AVG 0.297604 MAX 0.323476 PROXIES: TOTAL 1109 MAXPE 20 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: TIME 2208.25 LOAD: AVG 0.297604 MAX 0.313564 PROXIES: TOTAL 1109 MAXPE 20 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: ============== END OF LOAD BALANCING =============== 2208.25 LDB: =============== DONE WITH MIGRATION ================ 2208.25 Info: useSync: 1 useProxySync: 0 PRESSURE: 42733000 -351.587 114.696 120.022 114.696 40.476 -74.5245 120.022 -74.5245 706.085 GPRESSURE: 42733000 -244.146 -27.8412 -63.1267 72.0906 -8.91415 -152.821 116.12 -36.7989 608.547 PRESSAVG: 42733000 29.3893 57.3242 -11.8921 57.3242 -76.939 -49.0316 -11.8921 -49.0316 -4.13069 GPRESSAVG: 42733000 30.0738 59.454 -11.9044 56.6031 -76.7862 -48.9366 -11.828 -52.1926 -4.01372 TIMING: 42733000 CPU: 2208.47, 0.00845174/step Wall: 2208.47, 0.00845174/step, 17.0608 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42733000 1844.8356 10484.7958 6835.5545 83.9836 -67940.3200 -415.5737 0.0000 0.0000 21830.6221 -27276.1020 308.5472 -49106.7242 -27108.7271 309.7756 131.6579 118.4957 311792.8299 -17.2268 -16.9087 PRESSURE: 42733500 -483.557 -115.03 523.591 -115.03 -495.341 -31.0885 523.591 -31.0885 -137.536 GPRESSURE: 42733500 -577.887 -135.655 372.413 -54.1173 -388.412 -96.186 209.369 -124.493 -102.039 PRESSAVG: 42733500 -78.4229 18.6629 10.5283 18.6629 57.2855 -60.297 10.5283 -60.297 -10.4284 GPRESSAVG: 42733500 -76.6669 18.3023 12.5193 19.9502 58.4485 -60.5084 11.3282 -58.9066 -11.6071 TIMING: 42733500 CPU: 2212.71, 0.00847515/step Wall: 2212.71, 0.00847515/step, 17.1069 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42733500 1846.1175 10356.2935 6798.7019 92.3812 -67655.5089 -801.5384 0.0000 0.0000 22008.4788 -27355.0744 311.0610 -49363.5532 -27184.3481 310.7925 -372.1448 -356.1126 311625.1220 -10.5219 -9.9418 PRESSURE: 42734000 -427.613 -257.531 -16.1175 -257.531 -449.049 168.346 -16.1175 168.346 626.584 GPRESSURE: 42734000 -413.307 -305.397 -38.6329 -128.702 -166.374 397.598 33.9562 37.948 457.685 PRESSAVG: 42734000 -61.4472 36.17 -36.2675 36.17 -12.1688 -106.801 -36.2675 -106.801 -20.4694 GPRESSAVG: 42734000 -61.3601 36.1599 -36.7167 34.0448 -11.604 -105.494 -32.811 -105.699 -20.3867 TIMING: 42734000 CPU: 2216.95, 0.00848324/step Wall: 2216.95, 0.00848324/step, 17.122 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42734000 1826.0470 10362.8488 6839.3166 85.4248 -67709.0775 -739.2074 0.0000 0.0000 22171.1489 -27163.4988 313.3601 -49334.6478 -26988.5394 311.1222 -83.3597 -40.6650 309691.4102 -31.3618 -31.1169 LDB: ============= START OF LOAD BALANCING ============== 2221.47 LDB: ============== END OF LOAD BALANCING =============== 2221.47 LDB: =============== DONE WITH MIGRATION ================ 2221.47 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2221.82 LDB: Largest compute 3258 load 0.037908 is 12.7% of average load 0.298289 LDB: Average compute 0.010251 is 3.4% of average load 0.298289 LDB: TIME 2221.82 LOAD: AVG 0.298289 MAX 0.323532 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.59 MB LDB: TIME 2221.82 LOAD: AVG 0.298289 MAX 0.323532 PROXIES: TOTAL 1109 MAXPE 20 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: TIME 2221.83 LOAD: AVG 0.298289 MAX 0.314693 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: ============== END OF LOAD BALANCING =============== 2221.83 LDB: =============== DONE WITH MIGRATION ================ 2221.83 Info: useSync: 1 useProxySync: 0 PRESSURE: 42734500 -979.972 -92.8941 81.7148 -92.8941 259.85 -108.84 81.7148 -108.84 -493.758 GPRESSURE: 42734500 -942.869 -1.83934 45.8397 -159.732 278.749 -157.559 96.5084 -115.146 -446.207 PRESSAVG: 42734500 17.9207 4.93921 -70.126 4.93921 -21.1123 -17.5445 -70.126 -17.5445 -6.25968 GPRESSAVG: 42734500 18.0925 5.09663 -71.4717 6.28232 -19.4541 -19.6228 -69.8697 -16.6334 -6.01536 TIMING: 42734500 CPU: 2221.21, 0.00852638/step Wall: 2221.21, 0.00852638/step, 17.2079 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42734500 1884.3739 10478.2632 6848.7445 85.0701 -67726.7372 -722.8039 0.0000 0.0000 22036.6921 -27116.3975 311.4597 -49153.0895 -26950.5349 311.5399 -404.6266 -370.1089 311521.9433 -3.1504 -2.4590 PRESSURE: 42735000 77.2609 20.1379 -191.091 20.1379 336.904 -26.3899 -191.091 -26.3899 -13.3256 GPRESSURE: 42735000 52.693 138.569 -112.515 134.256 357.87 -68.4883 -214.266 -71.9275 70.98 PRESSAVG: 42735000 -22.4964 -5.20771 -13.6431 -5.20771 31.798 -58.2121 -13.6431 -58.2121 22.1601 GPRESSAVG: 42735000 -27.1045 -4.42271 -11.482 -4.22197 30.9011 -57.8769 -14.8943 -59.1761 22.6736 TIMING: 42735000 CPU: 2225.43, 0.00843818/step Wall: 2225.43, 0.00843818/step, 17.0287 hours remaining, 3802.585938 MB of memory 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 1812.4087 10485.3280 6868.8565 81.7321 -67773.4655 -654.0261 0.0000 0.0000 21958.9199 -27220.2464 310.3605 -49179.1663 -27059.1899 309.9208 133.6131 160.5145 311060.7631 10.4872 8.8234 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42735000 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: 42735500 339.863 268.869 -45.5495 268.869 196.831 -18.7128 -45.5495 -18.7128 -471.636 GPRESSURE: 42735500 457.168 145.452 -6.24348 181.642 39.0535 -23.3817 196.294 36.5013 -350.542 PRESSAVG: 42735500 10.3095 29.6521 -21.0093 29.6521 6.51665 22.4492 -21.0093 22.4492 4.56448 GPRESSAVG: 42735500 10.2156 29.5457 -19.9002 27.0894 6.26514 22.255 -21.9648 23.1245 6.73355 TIMING: 42735500 CPU: 2229.68, 0.00850764/step Wall: 2229.68, 0.00850764/step, 17.1677 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42735500 1891.7259 10328.6099 6877.3731 79.3608 -67952.7944 -613.8527 0.0000 0.0000 22211.8325 -27177.7450 313.9351 -49389.5775 -27003.9857 311.8066 21.6857 48.5599 310861.1965 7.1302 7.7381 LDB: ============= START OF LOAD BALANCING ============== 2235.07 LDB: ============== END OF LOAD BALANCING =============== 2235.07 LDB: =============== DONE WITH MIGRATION ================ 2235.07 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2235.41 LDB: Largest compute 2939 load 0.039734 is 13.3% of average load 0.298010 LDB: Average compute 0.010266 is 3.4% of average load 0.298010 LDB: TIME 2235.41 LOAD: AVG 0.29801 MAX 0.324564 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.59 MB LDB: TIME 2235.41 LOAD: AVG 0.29801 MAX 0.324564 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.59 MB LDB: TIME 2235.42 LOAD: AVG 0.29801 MAX 0.314325 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3802.59 MB LDB: ============== END OF LOAD BALANCING =============== 2235.42 LDB: =============== DONE WITH MIGRATION ================ 2235.42 Info: useSync: 1 useProxySync: 0 PRESSURE: 42736000 173.333 41.3756 -236.714 41.3756 -73.7474 -190.073 -236.714 -190.073 -358.245 GPRESSURE: 42736000 199.532 135.767 -376.072 -57.047 -28.854 -131.045 -375.222 -59.5889 -247.336 PRESSAVG: 42736000 -16.6299 -18.7087 23.6491 -18.7087 -50.7655 20.741 23.6491 20.741 -13.2908 GPRESSAVG: 42736000 -16.2591 -19.3829 23.535 -18.3419 -52.2968 20.2571 23.1727 22.2745 -12.9026 TIMING: 42736000 CPU: 2233.96, 0.00854524/step Wall: 2233.96, 0.00854525/step, 17.2424 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42736000 1894.9018 10377.5928 6864.1722 75.5473 -67812.8988 -610.8406 0.0000 0.0000 21832.3730 -27379.1524 308.5719 -49211.5254 -27203.0007 310.2064 -86.2197 -25.5524 312162.2274 -26.8954 -27.1528 PRESSURE: 42736500 -604.863 -20.3659 -152.79 -20.3659 -213.273 -87.9956 -152.79 -87.9956 -230.272 GPRESSURE: 42736500 -523.127 127.439 -172.413 -224.213 -90.0904 -2.36226 -6.60416 -160.221 -299.748 PRESSAVG: 42736500 -5.38962 -33.0696 0.91041 -33.0696 2.03244 -4.94769 0.91041 -4.94769 17.3613 GPRESSAVG: 42736500 -7.55162 -33.4701 -0.124174 -32.04 1.9942 -6.25866 -0.455714 -4.62595 17.2623 TIMING: 42736500 CPU: 2238.16, 0.00840697/step Wall: 2238.16, 0.00840697/step, 16.9622 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42736500 1836.7086 10252.9950 6874.4626 92.2279 -67557.3593 -715.2924 0.0000 0.0000 21866.0781 -27350.1795 309.0483 -49216.2576 -27168.3750 309.9260 -349.4695 -304.3220 313238.6780 4.6680 3.9016 PRESSURE: 42737000 -197.918 23.1085 21.002 23.1085 -510.868 -398.095 21.002 -398.095 -333.353 GPRESSURE: 42737000 -328.86 -87.7007 154.103 226.113 -426.492 -299.08 209.815 -353.308 -233.188 PRESSAVG: 42737000 -15.3552 -4.80562 -15.1971 -4.80562 -19.9771 -47.7657 -15.1971 -47.7657 8.23043 GPRESSAVG: 42737000 -14.0544 -3.29745 -16.554 -5.38017 -20.9093 -46.4388 -16.0878 -47.2898 8.61202 TIMING: 42737000 CPU: 2242.37, 0.00841576/step Wall: 2242.37, 0.00841576/step, 16.9788 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42737000 1845.8057 10393.5556 6805.8063 74.7739 -67563.1237 -727.3300 0.0000 0.0000 21818.9349 -27351.5773 308.3820 -49170.5122 -27187.4302 310.6407 -347.3796 -329.5131 312158.7686 -9.0340 -8.7839 PRESSURE: 42737500 -549.083 184.918 223.144 184.918 -496.065 100.181 223.144 100.181 -42.7501 GPRESSURE: 42737500 -639.192 109.642 351.669 15.5444 -370.391 141.468 220.875 -105.667 -35.7064 PRESSAVG: 42737500 -51.5655 21.3717 16.1379 21.3717 28.1347 -19.2656 16.1379 -19.2656 -10.7958 GPRESSAVG: 42737500 -50.6515 20.6703 17.5642 19.7102 28.484 -20.2567 16.0911 -18.9924 -11.5243 TIMING: 42737500 CPU: 2246.61, 0.00848836/step Wall: 2246.61, 0.00848836/step, 17.1241 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42737500 1917.3348 10444.6034 6802.3097 76.3781 -67717.6060 -798.1528 0.0000 0.0000 22133.4332 -27141.6997 312.8270 -49275.1328 -26971.6815 310.4574 -362.6325 -348.4298 310877.5743 -11.4089 -11.2306 LDB: ============= START OF LOAD BALANCING ============== 2248.58 LDB: ============== END OF LOAD BALANCING =============== 2248.58 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2248.58 LDB: ============= START OF LOAD BALANCING ============== 2248.92 LDB: Largest compute 3258 load 0.038854 is 13.0% of average load 0.298461 LDB: Average compute 0.010273 is 3.4% of average load 0.298461 LDB: TIME 2248.92 LOAD: AVG 0.298461 MAX 0.333389 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.59 MB LDB: TIME 2248.93 LOAD: AVG 0.298461 MAX 0.333389 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3802.59 MB LDB: TIME 2248.93 LOAD: AVG 0.298461 MAX 0.314788 PROXIES: TOTAL 1113 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3802.59 MB LDB: ============== END OF LOAD BALANCING =============== 2248.93 LDB: =============== DONE WITH MIGRATION ================ 2248.93 Info: useSync: 1 useProxySync: 0 PRESSURE: 42738000 99.1693 -196.29 -106.205 -196.29 52.3734 164.464 -106.205 164.464 -592.125 GPRESSURE: 42738000 -76.3761 -159.981 -127.215 -275.265 80.5219 207.913 -111.004 52.3042 -384.039 PRESSAVG: 42738000 -20.7965 -67.0797 1.88749 -67.0797 33.4632 -34.8911 1.88749 -34.8911 -7.0547 GPRESSAVG: 42738000 -19.6045 -66.2315 2.64871 -67.8982 33.2723 -33.4943 0.837436 -36.0256 -5.2437 TIMING: 42738000 CPU: 2250.84, 0.00845709/step Wall: 2250.84, 0.00845709/step, 17.0598 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42738000 1905.0067 10437.9058 6844.8251 82.9542 -67597.8941 -754.2509 0.0000 0.0000 21910.4714 -27170.9817 309.6758 -49081.4532 -27002.9839 310.2958 -146.8607 -126.6310 311580.5924 1.8707 2.8081 PRESSURE: 42738500 -187.724 -568.466 -163.944 -568.466 -66.6656 -40.5742 -163.944 -40.5742 -137.382 GPRESSURE: 42738500 -152.145 -407.657 -140.414 -252.044 -218.346 21.2165 -234.898 169.611 -19.6472 PRESSAVG: 42738500 51.1428 -50.7544 13.5228 -50.7544 -38.5587 32.2839 13.5228 32.2839 -6.5436 GPRESSAVG: 42738500 47.3213 -48.8466 13.4599 -48.7991 -35.9624 30.8455 12.3476 31.9317 -5.58239 TIMING: 42738500 CPU: 2255.07, 0.00845856/step Wall: 2255.07, 0.00845856/step, 17.0616 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42738500 1899.5708 10447.9034 6893.2749 84.9215 -67762.6914 -793.7529 0.0000 0.0000 22048.9663 -27181.8074 311.6332 -49230.7737 -27009.7040 311.5764 -130.5906 -130.0459 311672.8656 2.0135 1.9255 PRESSURE: 42739000 -291.969 -180.438 -559.241 -180.438 -230.348 -306.328 -559.241 -306.328 -115.883 GPRESSURE: 42739000 -191.942 -375.007 -619.772 -212.308 -147.749 -276.004 -391.883 -206.617 -254.312 PRESSAVG: 42739000 -40.6405 -69.282 -66.3826 -69.282 18.799 98.3066 -66.3826 98.3066 5.47873 GPRESSAVG: 42739000 -41.0057 -67.8716 -67.4402 -69.2954 20.1475 98.2169 -66.4676 98.8029 4.29353 TIMING: 42739000 CPU: 2259.32, 0.00849051/step Wall: 2259.32, 0.00849051/step, 17.1249 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42739000 1903.0539 10357.9814 6830.1538 85.6458 -68022.4959 -585.1414 0.0000 0.0000 22237.0844 -27193.7179 314.2920 -49430.8024 -27013.9114 311.2634 -212.7337 -198.0008 310655.5789 -5.4543 -5.5216 LDB: ============= START OF LOAD BALANCING ============== 2262.14 LDB: ============== END OF LOAD BALANCING =============== 2262.14 LDB: =============== DONE WITH MIGRATION ================ 2262.15 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2262.49 LDB: Largest compute 3195 load 0.039835 is 13.3% of average load 0.298623 LDB: Average compute 0.010214 is 3.4% of average load 0.298623 LDB: TIME 2262.49 LOAD: AVG 0.298623 MAX 0.329316 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.59 MB LDB: TIME 2262.49 LOAD: AVG 0.298623 MAX 0.329316 PROXIES: TOTAL 1113 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3802.59 MB LDB: TIME 2262.5 LOAD: AVG 0.298623 MAX 0.314953 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3802.59 MB LDB: ============== END OF LOAD BALANCING =============== 2262.5 LDB: =============== DONE WITH MIGRATION ================ 2262.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42739500 -151.534 -29.4289 46.8535 -29.4289 162.13 76.1288 46.8535 76.1288 305.765 GPRESSURE: 42739500 1.69166 120.921 63.4482 -36.1329 232.59 16.7761 84.5345 124.18 213.579 PRESSAVG: 42739500 -86.853 0.159021 -60.1827 0.159021 59.6779 37.4034 -60.1827 37.4034 -23.3694 GPRESSAVG: 42739500 -84.8657 1.82314 -59.689 0.780708 57.3456 35.6519 -59.5257 35.499 -22.609 TIMING: 42739500 CPU: 2263.56, 0.00849675/step Wall: 2263.56, 0.00849675/step, 17.1363 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42739500 1809.3255 10394.6348 6834.6003 74.5069 -68036.9163 -490.7238 0.0000 0.0000 21967.4409 -27447.1317 310.4810 -49414.5726 -27271.4068 310.8306 105.4535 149.2867 311012.0597 -16.8482 -16.7097 WRITING COORDINATES TO DCD FILE AT STEP 42740000 WRITING COORDINATES TO RESTART FILE AT STEP 42740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42740000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42740000 4.24697 70.3892 92.5029 70.3892 -303.904 579.256 92.5029 579.256 270.656 GPRESSURE: 42740000 -123.137 81.6309 199.419 108.301 -382.196 707.478 257.279 630.555 462.022 PRESSAVG: 42740000 -119.558 20.0325 -43.5956 20.0325 79.2514 49.2917 -43.5955 49.2917 3.16556 GPRESSAVG: 42740000 -119.431 18.7061 -44.7834 22.5272 79.7767 49.4246 -45.0829 48.9636 2.53846 TIMING: 42740000 CPU: 2267.8, 0.00847036/step Wall: 2267.8, 0.00847036/step, 17.0819 hours remaining, 3802.585938 MB of memory 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 1923.1329 10413.2589 6826.2614 93.7209 -67747.8992 -724.5147 0.0000 0.0000 22143.8133 -27072.2265 312.9737 -49216.0398 -26893.6840 310.8819 -9.6671 -14.4371 310354.8943 -12.3804 -12.3718 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42740000 PRESSURE: 42740500 -630.481 223.45 325.367 223.45 269.479 4.60452 325.367 4.60452 682.893 GPRESSURE: 42740500 -489.282 182.771 323.433 263.488 88.4928 -63.7894 166.241 -33.665 784.476 PRESSAVG: 42740500 -74.9529 -65.3493 -84.8531 -65.3493 146.212 48.9844 -84.8531 48.9844 13.621 GPRESSAVG: 42740500 -72.4646 -65.8125 -84.2333 -64.6303 145.901 46.8147 -83.5047 47.366 13.2563 TIMING: 42740500 CPU: 2272.01, 0.0084281/step Wall: 2272.01, 0.0084281/step, 16.9955 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42740500 1885.5761 10371.3973 6798.1581 87.1082 -67726.4015 -546.6095 0.0000 0.0000 21992.6983 -27138.0730 310.8379 -49130.7713 -26969.0400 312.1734 107.2970 127.8954 311025.3865 28.2934 28.8976 LDB: ============= START OF LOAD BALANCING ============== 2275.67 LDB: ============== END OF LOAD BALANCING =============== 2275.67 LDB: =============== DONE WITH MIGRATION ================ 2275.68 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2276.02 LDB: Largest compute 3237 load 0.039200 is 13.1% of average load 0.298636 LDB: Average compute 0.010278 is 3.4% of average load 0.298636 LDB: TIME 2276.02 LOAD: AVG 0.298636 MAX 0.325241 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.59 MB LDB: TIME 2276.02 LOAD: AVG 0.298636 MAX 0.325241 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3802.59 MB LDB: TIME 2276.02 LOAD: AVG 0.298636 MAX 0.31502 PROXIES: TOTAL 1113 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3802.59 MB LDB: ============== END OF LOAD BALANCING =============== 2276.03 LDB: =============== DONE WITH MIGRATION ================ 2276.03 Info: useSync: 1 useProxySync: 0 PRESSURE: 42741000 495.138 519.147 -22.3203 519.147 799.606 -74.6665 -22.3203 -74.6665 138.856 GPRESSURE: 42741000 566.174 577.048 -151.416 459.112 864.052 135.233 98.875 -122.847 120.762 PRESSAVG: 42741000 -2.18638 -12.331 -75.3596 -12.331 98.8713 -18.561 -75.3596 -18.561 33.9233 GPRESSAVG: 42741000 -5.06602 -9.96443 -74.9192 -13.0276 101.918 -17.9858 -76.9639 -19.2261 34.0815 TIMING: 42741000 CPU: 2276.26, 0.00849749/step Wall: 2276.26, 0.00849749/step, 17.1342 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42741000 1876.2730 10329.1655 6818.2540 82.4153 -67756.4142 -606.4687 0.0000 0.0000 21917.2353 -27339.5399 309.7714 -49256.7751 -27173.0947 311.3239 477.8666 516.9961 309614.3184 43.5361 43.6446 PRESSURE: 42741500 -77.2518 -4.85945 -225.504 -4.85945 -265.677 -70.7864 -225.504 -70.7864 -260.497 GPRESSURE: 42741500 -245.39 -9.19611 -188.808 -116.159 -270.478 74.7056 -254.613 -118.791 -86.6242 PRESSAVG: 42741500 -73.2282 15.3535 -25.8541 15.3535 73.8179 -15.5604 -25.8541 -15.5604 -24.9257 GPRESSAVG: 42741500 -73.1329 12.8197 -24.19 15.2051 72.7269 -16.0083 -28.2107 -14.7516 -23.1711 TIMING: 42741500 CPU: 2280.48, 0.00843762/step Wall: 2280.48, 0.00843762/step, 17.0124 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42741500 1906.8830 10376.0931 6812.9870 76.8916 -67665.8177 -763.5496 0.0000 0.0000 21927.7762 -27328.7365 309.9203 -49256.5127 -27159.0419 310.7496 -201.1417 -200.8306 311149.8359 -8.1120 -7.8590 PRESSURE: 42742000 -169.353 285.248 1.01738 285.248 -359.198 -324.656 1.01738 -324.656 176.425 GPRESSURE: 42742000 -270.638 179.645 -98.0024 89.384 -75.2546 -342.644 -30.2285 -263.936 49.8734 PRESSAVG: 42742000 -44.1506 -43.353 -104.113 -43.353 28.6696 -38.9572 -104.113 -38.9572 0.697731 GPRESSAVG: 42742000 -45.7356 -39.4905 -103.829 -45.2085 29.1785 -39.4369 -102.106 -38.02 1.10989 TIMING: 42742000 CPU: 2284.69, 0.00841938/step Wall: 2284.69, 0.00841938/step, 16.9744 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42742000 1823.4895 10398.0940 6836.1566 80.5193 -67985.3439 -692.6931 0.0000 0.0000 21849.8888 -27689.8889 308.8195 -49539.7777 -27514.0014 309.2903 -117.3754 -98.6730 310463.3704 -4.9278 -5.1491 LDB: ============= START OF LOAD BALANCING ============== 2289.19 LDB: ============== END OF LOAD BALANCING =============== 2289.19 LDB: =============== DONE WITH MIGRATION ================ 2289.19 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2289.53 LDB: Largest compute 140 load 0.041486 is 13.9% of average load 0.299429 LDB: Average compute 0.010269 is 3.4% of average load 0.299429 LDB: TIME 2289.53 LOAD: AVG 0.299429 MAX 0.326849 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.59 MB LDB: TIME 2289.53 LOAD: AVG 0.299429 MAX 0.326849 PROXIES: TOTAL 1113 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3802.59 MB LDB: TIME 2289.54 LOAD: AVG 0.299429 MAX 0.315858 PROXIES: TOTAL 1115 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3802.59 MB LDB: ============== END OF LOAD BALANCING =============== 2289.54 LDB: =============== DONE WITH MIGRATION ================ 2289.54 Info: useSync: 1 useProxySync: 0 PRESSURE: 42742500 533.888 -122.956 316.93 -122.956 -100.407 55.1918 316.93 55.1918 283.098 GPRESSURE: 42742500 482.075 -42.3181 376.42 -171.159 57.8152 -156.409 170.815 149.907 293.554 PRESSAVG: 42742500 23.3007 -14.1174 -36.9085 -14.1174 -29.0497 27.8866 -36.9085 27.8866 -19.1076 GPRESSAVG: 42742500 26.1219 -14.7964 -35.4349 -11.7157 -29.3763 26.785 -34.5979 29.0116 -20.8576 TIMING: 42742500 CPU: 2288.92, 0.00845269/step Wall: 2288.92, 0.00845269/step, 17.0404 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42742500 1858.7620 10317.1848 6872.2386 92.0752 -67986.9402 -536.2622 0.0000 0.0000 22000.3421 -27382.5998 310.9460 -49382.9419 -27228.9134 308.7696 238.8593 277.8148 309626.0264 -8.2856 -8.0373 PRESSURE: 42743000 58.8722 21.0439 -431.139 21.0439 55.7579 -0.842097 -431.139 -0.842097 75.3649 GPRESSURE: 42743000 57.263 -143.917 -424.647 141.233 51.6095 134.121 -532.413 65.8993 99.9779 PRESSAVG: 42743000 5.67787 -115.764 -21.5681 -115.764 -9.47856 -57.968 -21.5681 -57.968 -16.9224 GPRESSAVG: 42743000 5.80974 -116.955 -20.3526 -116.717 -9.66522 -55.9787 -23.7582 -59.3223 -15.7648 TIMING: 42743000 CPU: 2293.14, 0.00844515/step Wall: 2293.14, 0.00844515/step, 17.024 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42743000 1820.1454 10356.2439 6835.6552 76.9149 -67844.8679 -593.3993 0.0000 0.0000 21700.1968 -27649.1111 306.7038 -49349.3078 -27485.3678 309.0328 63.3317 69.6168 310679.3393 -6.9077 -6.5401 PRESSURE: 42743500 -255.463 -197.592 -165.721 -197.592 2.62937 -47.8469 -165.721 -47.8469 255.792 GPRESSURE: 42743500 -146.675 29.7666 -182.976 -332.751 34.8734 -79.4826 -196.062 -245.619 188.244 PRESSAVG: 42743500 -8.78281 -53.4078 0.456934 -53.4078 -30.9254 25.3136 0.456935 25.3136 -11.3662 GPRESSAVG: 42743500 -9.35221 -52.3618 -0.700295 -54.42 -31.9482 25.4126 -0.800009 25.4352 -12.5219 TIMING: 42743500 CPU: 2297.36, 0.00844794/step Wall: 2297.36, 0.00844794/step, 17.0285 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42743500 1840.1095 10327.7099 6867.5664 88.0102 -68086.4926 -526.2105 0.0000 0.0000 21578.2336 -27911.0736 304.9800 -49489.3073 -27753.5826 307.5928 0.9862 25.4807 311270.6590 -17.0248 -17.9408 LDB: ============= START OF LOAD BALANCING ============== 2302.73 LDB: ============== END OF LOAD BALANCING =============== 2302.73 LDB: =============== DONE WITH MIGRATION ================ 2302.73 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2303.07 LDB: Largest compute 154 load 0.040228 is 13.4% of average load 0.299226 LDB: Average compute 0.010244 is 3.4% of average load 0.299226 LDB: TIME 2303.07 LOAD: AVG 0.299226 MAX 0.324644 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.59 MB LDB: TIME 2303.08 LOAD: AVG 0.299226 MAX 0.324644 PROXIES: TOTAL 1115 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3802.59 MB LDB: TIME 2303.08 LOAD: AVG 0.299226 MAX 0.315648 PROXIES: TOTAL 1115 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3802.59 MB LDB: ============== END OF LOAD BALANCING =============== 2303.08 LDB: =============== DONE WITH MIGRATION ================ 2303.08 Info: useSync: 1 useProxySync: 0 PRESSURE: 42744000 -349.043 54.3253 147.621 54.3253 -48.3278 123.82 147.621 123.82 -140.827 GPRESSURE: 42744000 -217.979 116.086 237.719 94.794 -227.094 100.167 69.8011 159.288 -71.5456 PRESSAVG: 42744000 -50.467 -84.4409 -12.6054 -84.4409 -5.29733 8.37199 -12.6054 8.37199 2.40082 GPRESSAVG: 42744000 -51.1552 -85.0078 -13.8982 -83.0004 -6.48938 6.94967 -11.4448 5.53433 2.14214 TIMING: 42744000 CPU: 2301.62, 0.00851869/step Wall: 2301.62, 0.00851869/step, 17.1699 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42744000 1881.7499 10292.9505 6829.8466 95.6303 -67597.7527 -713.1549 0.0000 0.0000 21931.3200 -27279.4102 309.9704 -49210.7302 -27109.1228 309.2327 -179.3991 -172.2060 312345.1615 -17.7878 -18.5008 PRESSURE: 42744500 -690.546 254.192 -182.226 254.192 -140.496 -217.304 -182.226 -217.304 -588.553 GPRESSURE: 42744500 -558.102 319.675 -243.732 143.784 -286.082 -142.13 -189.496 -82.3448 -555.096 PRESSAVG: 42744500 -10.4504 -70.311 28.6002 -70.311 -57.3215 37.3334 28.6002 37.3334 15.8334 GPRESSAVG: 42744500 -12.0489 -69.8295 29.7862 -71.5964 -54.6507 36.0206 29.0235 38.3464 14.7046 TIMING: 42744500 CPU: 2305.87, 0.00848645/step Wall: 2305.87, 0.00848645/step, 17.1037 hours remaining, 3802.585938 MB of memory in use. ENERGY: 42744500 1855.7699 10318.4934 6822.8327 91.4188 -67817.2178 -697.6703 0.0000 0.0000 21919.7368 -27506.6364 309.8067 -49426.3732 -27335.8651 309.9401 -473.1986 -466.4265 311860.6773 -17.3128 -17.3317 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 133.284 -453.736 82.0284 -453.736 -550.07 -0.166898 82.0284 -0.166898 -191.825 GPRESSURE: 42745000 78.3023 -500.651 80.177 -291.658 -565.455 -191.63 242.518 48.9098 -38.3701 PRESSAVG: 42745000 5.76106 -30.2094 -65.5986 -30.2094 -18.5552 0.486168 -65.5986 0.486168 0.668747 GPRESSAVG: 42745000 6.04469 -28.8898 -65.6234 -32.1034 -18.9417 1.26166 -65.4126 -0.0337045 0.824521 TIMING: 42745000 CPU: 2310.09, 0.0084489/step Wall: 2310.09, 0.0084489/step, 17.0269 hours remaining, 3808.585938 MB of memory 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 1811.2254 10379.9716 6826.3801 85.2691 -67510.8408 -880.5061 0.0000 0.0000 21654.0879 -27634.4129 306.0521 -49288.5008 -27471.2885 308.9135 -202.8702 -175.1742 311463.3957 -4.0418 -4.0242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42745000 PRESSURE: 42745500 -183.915 -306.555 -79.0496 -306.555 557.875 109.052 -79.0496 109.052 471.46 GPRESSURE: 42745500 -60.0783 -262.317 -30.3713 -316.269 558.984 67.4947 85.8891 14.3364 451.575 PRESSAVG: 42745500 54.0881 -45.2531 -37.8263 -45.2531 -30.9685 1.25203 -37.8263 1.25203 -22.8771 GPRESSAVG: 42745500 51.4253 -45.517 -37.1346 -45.3838 -30.636 0.392351 -39.1582 0.582482 -23.2412 TIMING: 42745500 CPU: 2314.32, 0.00845121/step Wall: 2314.32, 0.00845121/step, 17.0304 hours remaining, 3808.585938 MB of memory in use. ENERGY: 42745500 1862.1448 10380.1183 6814.9061 89.9954 -67742.2013 -455.1947 0.0000 0.0000 21953.3565 -27096.8749 310.2819 -49050.2314 -26925.1743 309.8593 281.8067 316.8271 311449.3353 0.0808 -0.8173 LDB: ============= START OF LOAD BALANCING ============== 2316.28 LDB: ============== END OF LOAD BALANCING =============== 2316.29 LDB: =============== DONE WITH MIGRATION ================ 2316.29 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2316.63 LDB: Largest compute 87 load 0.037865 is 12.6% of average load 0.299355 LDB: Average compute 0.010235 is 3.4% of average load 0.299355 LDB: TIME 2316.63 LOAD: AVG 0.299355 MAX 0.322579 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.59 MB LDB: TIME 2316.63 LOAD: AVG 0.299355 MAX 0.322579 PROXIES: TOTAL 1115 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.59 MB LDB: TIME 2316.64 LOAD: AVG 0.299355 MAX 0.31558 PROXIES: TOTAL 1114 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.59 MB LDB: ============== END OF LOAD BALANCING =============== 2316.64 LDB: =============== DONE WITH MIGRATION ================ 2316.64 Info: useSync: 1 useProxySync: 0 PRESSURE: 42746000 556.903 176.25 -307.778 176.25 96.5474 106.886 -307.778 106.886 184.658 GPRESSURE: 42746000 454.958 24.9231 -330.911 51.4647 75.4993 -20.9319 -365.622 17.1168 322.359 PRESSAVG: 42746000 54.6295 39.5388 1.66958 39.5388 -17.3668 29.5658 1.66958 29.5658 -3.02151 GPRESSAVG: 42746000 55.835 37.4604 2.21281 40.7757 -19.8726 28.9776 -0.803793 27.7352 -3.04133 TIMING: 42746000 CPU: 2318.59, 0.0085506/step Wall: 2318.59, 0.0085506/step, 17.2295 hours remaining, 3808.585938 MB of memory in use. ENERGY: 42746000 1864.0047 10295.8711 6806.7439 86.3598 -67645.7699 -602.4164 0.0000 0.0000 21932.2697 -27262.9371 309.9839 -49195.2068 -27094.6819 309.8541 279.3695 284.2722 311107.1329 11.4137 10.9737 PRESSURE: 42746500 288.379 -61.6629 -287.786 -61.6629 -450.058 -52.7211 -287.786 -52.7211 -326.038 GPRESSURE: 42746500 223.931 -32.2457 -124.581 -88.4861 -342.612 3.11276 -328.255 -105.078 -329.074 PRESSAVG: 42746500 85.564 -21.5982 -28.1772 -21.5982 33.8989 -25.159 -28.1772 -25.159 -11.1955 GPRESSAVG: 42746500 88.4375 -22.6077 -29.1871 -21.0638 37.1472 -24.4985 -26.7219 -22.4478 -12.3072 TIMING: 42746500 CPU: 2322.84, 0.00850048/step Wall: 2322.84, 0.00850048/step, 17.1273 hours remaining, 3808.585938 MB of memory in use. ENERGY: 42746500 1885.2361 10343.4164 6791.4704 88.0171 -67542.7223 -668.6866 0.0000 0.0000 21982.8767 -27120.3923 310.6991 -49103.2690 -26941.7588 311.8000 -162.5724 -149.2517 311782.7337 36.0891 37.7592 PRESSURE: 42747000 335.921 -63.6415 -119.369 -63.6415 13.295 301.005 -119.369 301.005 135.242 GPRESSURE: 42747000 464.145 -195.504 -185.27 -91.3231 -33.9111 358.894 -7.84611 346.48 80.4244 PRESSAVG: 42747000 44.7801 -41.8699 -88.776 -41.8699 -22.5014 -8.58257 -88.776 -8.58257 -15.6855 GPRESSAVG: 42747000 46.0921 -41.2407 -89.7915 -43.3669 -23.2993 -8.30876 -88.0908 -10.0168 -15.4593 TIMING: 42747000 CPU: 2327.1, 0.00851737/step Wall: 2327.1, 0.00851737/step, 17.1601 hours remaining, 3808.585938 MB of memory in use. ENERGY: 42747000 1870.7769 10361.0024 6854.8601 86.1406 -67565.6887 -707.0655 0.0000 0.0000 22026.7246 -27073.2496 311.3189 -49099.9742 -26900.1127 310.4332 161.4860 170.2193 311353.0233 2.1977 2.4445 LDB: ============= START OF LOAD BALANCING ============== 2329.92 LDB: ============== END OF LOAD BALANCING =============== 2329.92 LDB: =============== DONE WITH MIGRATION ================ 2329.92 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2330.26 LDB: Largest compute 3195 load 0.038781 is 13.0% of average load 0.299377 LDB: Average compute 0.010291 is 3.4% of average load 0.299377 LDB: TIME 2330.27 LOAD: AVG 0.299377 MAX 0.333672 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.59 MB LDB: TIME 2330.27 LOAD: AVG 0.299377 MAX 0.333672 PROXIES: TOTAL 1114 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.59 MB LDB: TIME 2330.27 LOAD: AVG 0.299377 MAX 0.315804 PROXIES: TOTAL 1114 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.59 MB LDB: ============== END OF LOAD BALANCING =============== 2330.27 LDB: =============== DONE WITH MIGRATION ================ 2330.28 Info: useSync: 1 useProxySync: 0 PRESSURE: 42747500 -3.2767 28.8094 -156.851 28.8094 431.664 -94.9325 -156.851 -94.9325 -11.9619 GPRESSURE: 42747500 -91.0292 129.26 -292.653 -32.6419 550.332 -0.701461 48.0281 100.106 75.0154 PRESSAVG: 42747500 99.3947 -84.7525 21.2187 -84.7525 -69.0934 -49.2432 21.2187 -49.2432 31.7914 GPRESSAVG: 42747500 100.412 -84.2424 22.4001 -85.6188 -69.9826 -49.9641 17.2404 -46.9925 31.809 TIMING: 42747500 CPU: 2331.33, 0.00846477/step Wall: 2331.33, 0.00846477/step, 17.053 hours remaining, 3808.585938 MB of memory in use. ENERGY: 42747500 1905.1386 10221.9681 6871.4902 97.5695 -67960.3964 -499.7618 0.0000 0.0000 21793.8880 -27570.1039 308.0280 -49363.9919 -27400.3790 309.9065 138.8086 178.1061 311652.1230 20.6976 20.7463 PRESSURE: 42748000 -143.769 211.98 -378.613 211.98 -121.155 -16.5463 -378.613 -16.5463 99.5404 GPRESSURE: 42748000 -184.954 235.294 -231.189 242.061 -19.1458 -113.408 -268.219 105.365 139.178 PRESSAVG: 42748000 9.83073 -35.143 -41.5901 -35.143 -62.1447 -14.7062 -41.5901 -14.7062 25.3979 GPRESSAVG: 42748000 7.81769 -35.9388 -42.0648 -34.6168 -62.4178 -14.8331 -40.0991 -15.7302 26.8928 TIMING: 42748000 CPU: 2335.56, 0.0084556/step Wall: 2335.56, 0.0084556/step, 17.0333 hours remaining, 3808.585938 MB of memory in use. ENERGY: 42748000 1872.8124 10296.5919 6850.6543 82.0315 -67808.4648 -615.8972 0.0000 0.0000 22042.4759 -27279.7959 311.5415 -49322.2719 -27105.8902 309.1839 -55.1280 -21.6407 310713.7959 -8.9720 -9.2358 PRESSURE: 42748500 -597.905 -142.199 122.133 -142.199 -283.616 76.0686 122.133 76.0686 -763.285 GPRESSURE: 42748500 -488.027 -426.112 -6.61836 -125.28 -313.321 186.509 117.164 25.178 -669.885 PRESSAVG: 42748500 -54.1442 -56.6061 -22.6253 -56.6061 -23.0739 -38.4947 -22.6253 -38.4947 8.68114 GPRESSAVG: 42748500 -53.9852 -55.2621 -23.1789 -58.0623 -25.3787 -37.9274 -23.3772 -39.379 7.80874 TIMING: 42748500 CPU: 2339.79, 0.0084663/step Wall: 2339.79, 0.0084663/step, 17.0537 hours remaining, 3808.585938 MB of memory in use. ENERGY: 42748500 1894.4510 10427.5333 6826.4987 80.6082 -67509.7831 -802.2181 0.0000 0.0000 21767.4526 -27315.4574 307.6544 -49082.9101 -27153.9839 309.0002 -548.2686 -490.4109 312914.3242 -22.8457 -23.8517 LDB: ============= START OF LOAD BALANCING ============== 2343.44 LDB: ============== END OF LOAD BALANCING =============== 2343.44 LDB: =============== DONE WITH MIGRATION ================ 2343.44 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2343.78 LDB: Largest compute 1400 load 0.039354 is 13.1% of average load 0.299561 LDB: Average compute 0.010241 is 3.4% of average load 0.299561 LDB: TIME 2343.78 LOAD: AVG 0.299561 MAX 0.327143 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.59 MB LDB: TIME 2343.78 LOAD: AVG 0.299561 MAX 0.327143 PROXIES: TOTAL 1114 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.59 MB LDB: TIME 2343.79 LOAD: AVG 0.299561 MAX 0.316 PROXIES: TOTAL 1114 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.59 MB LDB: ============== END OF LOAD BALANCING =============== 2343.79 LDB: =============== DONE WITH MIGRATION ================ 2343.79 Info: useSync: 1 useProxySync: 0 PRESSURE: 42749000 -587.456 -118.949 -40.2605 -118.949 -761.011 -199.597 -40.2605 -199.597 -202.843 GPRESSURE: 42749000 -513.361 4.47234 -107.175 -95.5118 -867.088 -69.2641 -13.1218 -144.673 -134.303 PRESSAVG: 42749000 81.4003 -85.3062 -30.0275 -85.3062 -46.9122 -0.257024 -30.0275 -0.257024 9.48971 GPRESSAVG: 42749000 79.2891 -85.2204 -33.1463 -84.4479 -45.5152 -1.41982 -32.3329 2.05239 9.90599 TIMING: 42749000 CPU: 2344.01, 0.00844148/step Wall: 2344.01, 0.00844148/step, 17.0026 hours remaining, 3808.585938 MB of memory in use. ENERGY: 42749000 1933.4587 10331.0823 6832.8646 84.7386 -67347.2448 -930.2690 0.0000 0.0000 21887.8102 -27207.5594 309.3555 -49095.3695 -27038.3543 309.6134 -517.1032 -504.9175 312493.2627 14.6593 14.5600 PRESSURE: 42749500 -206.191 -152.333 -177.336 -152.333 166.405 72.4593 -177.336 72.4593 372.43 GPRESSURE: 42749500 -223.803 -154.002 -144.376 -36.3444 270.043 105.221 -5.58465 157.064 393.638 PRESSAVG: 42749500 24.7885 -52.9896 71.9775 -52.9896 15.424 -0.915475 71.9775 -0.915475 -16.7931 GPRESSAVG: 42749500 24.0682 -52.5355 74.8643 -51.8701 16.89 -2.37017 72.3687 -3.89177 -16.9575 TIMING: 42749500 CPU: 2348.26, 0.0084833/step Wall: 2348.26, 0.0084833/step, 17.0856 hours remaining, 3808.585938 MB of memory in use. ENERGY: 42749500 1888.3097 10418.3916 6856.8522 78.7625 -67796.6946 -585.7569 0.0000 0.0000 21824.9332 -27315.2022 308.4668 -49140.1354 -27149.6976 310.7577 110.8812 146.6260 311473.3375 7.8064 8.0002 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 356.581 110.268 87.7671 110.268 -130.75 -74.7742 87.7671 -74.7742 131.485 GPRESSURE: 42750000 402.758 22.9837 -1.45747 -188.316 -13.2474 -145.195 -34.4915 -30.3594 2.94934 PRESSAVG: 42750000 -24.1556 24.266 35.7322 24.266 -26.6256 45.7249 35.7322 45.7249 -12.6926 GPRESSAVG: 42750000 -23.8693 25.2348 33.8632 22.8074 -26.9478 45.1086 36.0895 46.5398 -11.8223 TIMING: 42750000 CPU: 2352.5, 0.00849065/step Wall: 2352.5, 0.00849065/step, 17.0992 hours remaining, 3808.585938 MB of memory 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 1889.9171 10329.4376 6860.2355 84.7056 -67850.0513 -575.8873 0.0000 0.0000 21966.2994 -27295.3434 310.4648 -49261.6429 -27114.7323 310.0085 119.1055 130.8201 311050.6627 -21.1579 -20.8798 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42750000 LDB: ============= START OF LOAD BALANCING ============== 2357.02 LDB: ============== END OF LOAD BALANCING =============== 2357.02 LDB: =============== DONE WITH MIGRATION ================ 2357.02 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2357.36 LDB: Largest compute 130 load 0.037824 is 12.6% of average load 0.299332 LDB: Average compute 0.010261 is 3.4% of average load 0.299332 LDB: TIME 2357.36 LOAD: AVG 0.299332 MAX 0.326575 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.59 MB LDB: TIME 2357.36 LOAD: AVG 0.299332 MAX 0.326575 PROXIES: TOTAL 1114 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.59 MB LDB: TIME 2357.37 LOAD: AVG 0.299332 MAX 0.315329 PROXIES: TOTAL 1113 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.59 MB LDB: ============== END OF LOAD BALANCING =============== 2357.37 LDB: =============== DONE WITH MIGRATION ================ 2357.37 Info: useSync: 1 useProxySync: 0 PRESSURE: 42750500 453.192 -53.1896 -348.223 -53.1896 -260.702 183.867 -348.223 183.867 219.721 GPRESSURE: 42750500 406.432 -39.8524 -289.816 18.4522 -19.8205 150.401 -352.721 33.749 100.27 PRESSAVG: 42750500 70.7251 -37.1331 -0.0305318 -37.1331 -25.9109 -7.15571 -0.0305318 -7.15571 18.0013 GPRESSAVG: 42750500 70.2807 -36.6195 1.77354 -35.41 -24.1996 -8.33772 -0.451977 -6.77699 17.2654 TIMING: 42750500 CPU: 2356.75, 0.00849487/step Wall: 2356.75, 0.00849487/step, 17.1065 hours remaining, 3808.585938 MB of memory in use. ENERGY: 42750500 1837.9283 10248.5086 6882.9104 89.9415 -67938.8706 -502.4035 0.0000 0.0000 21896.9912 -27484.9940 309.4852 -49381.9852 -27313.6525 309.7080 137.4036 162.2938 311431.8450 20.9385 21.1155 PRESSURE: 42751000 439.155 -89.5184 113.457 -89.5184 -174.002 -438.254 113.457 -438.254 -86.6018 GPRESSURE: 42751000 338.068 -178.404 79.8382 39.9961 -46.2308 -445.596 161.902 -301.861 -76.9074 PRESSAVG: 42751000 4.34063 -36.876 -7.99494 -36.876 -15.1416 -69.1675 -7.99494 -69.1675 -12.0516 GPRESSAVG: 42751000 3.0896 -36.0285 -10.3391 -35.5104 -14.4521 -69.3986 -7.03264 -67.1045 -11.9342 TIMING: 42751000 CPU: 2361, 0.0085022/step Wall: 2361, 0.0085022/step, 17.1201 hours remaining, 3808.585938 MB of memory in use. ENERGY: 42751000 1839.6257 10224.9506 6828.7851 88.3504 -68192.5240 -305.9831 0.0000 0.0000 21780.1148 -27736.6804 307.8333 -49516.7953 -27573.8983 308.5519 59.5170 71.6433 310404.8947 -7.6175 -7.7656 PRESSURE: 42751500 277.912 67.6897 -352.246 67.6897 -140.514 104.2 -352.246 104.2 313.026 GPRESSURE: 42751500 372.865 -19.2722 -72.3716 -41.0958 -136.006 -27.8645 -382.275 -55.2962 204.804 PRESSAVG: 42751500 12.3966 -55.6757 9.10201 -55.6757 6.14899 -59.8619 9.10201 -59.8619 -12.5801 GPRESSAVG: 42751500 13.0619 -54.4492 8.69562 -56.4839 5.82349 -60.8269 9.45806 -59.4343 -11.3766 TIMING: 42751500 CPU: 2365.24, 0.00848286/step Wall: 2365.24, 0.00848286/step, 17.08 hours remaining, 3808.585938 MB of memory in use. ENERGY: 42751500 1872.5399 10311.2757 6900.9878 77.5360 -67776.5190 -556.0530 0.0000 0.0000 21861.9623 -27308.2703 308.9902 -49170.2326 -27141.3548 308.7817 150.1413 147.2212 309367.4537 1.9885 2.5029 LDB: ============= START OF LOAD BALANCING ============== 2370.57 LDB: ============== END OF LOAD BALANCING =============== 2370.57 LDB: =============== DONE WITH MIGRATION ================ 2370.57 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2370.91 LDB: Largest compute 98 load 0.037941 is 12.7% of average load 0.298951 LDB: Average compute 0.010277 is 3.4% of average load 0.298951 LDB: TIME 2370.91 LOAD: AVG 0.298951 MAX 0.325317 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.59 MB LDB: TIME 2370.92 LOAD: AVG 0.298951 MAX 0.325317 PROXIES: TOTAL 1113 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.59 MB LDB: TIME 2370.92 LOAD: AVG 0.298951 MAX 0.315281 PROXIES: TOTAL 1113 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.59 MB LDB: ============== END OF LOAD BALANCING =============== 2370.92 LDB: =============== DONE WITH MIGRATION ================ 2370.92 Info: useSync: 1 useProxySync: 0 PRESSURE: 42752000 68.1357 -247.749 174.468 -247.749 5.91491 -26.1544 174.468 -26.1544 -301.394 GPRESSURE: 42752000 124.33 -251.563 250.83 -172.162 42.6402 -22.956 216.556 -79.3977 -306.695 PRESSAVG: 42752000 0.941639 -0.516385 -6.73924 -0.516385 -23.3711 -38.9274 -6.73924 -38.9274 -34.6786 GPRESSAVG: 42752000 -0.180573 -3.15187 -5.11152 -0.333747 -21.7353 -39.3622 -4.76036 -41.1985 -33.3621 TIMING: 42752000 CPU: 2369.46, 0.00843594/step Wall: 2369.46, 0.00843594/step, 16.9844 hours remaining, 3808.585938 MB of memory in use. ENERGY: 42752000 1864.4433 10351.6852 6851.8221 84.3083 -67447.5354 -701.8602 0.0000 0.0000 21868.9956 -27128.1412 309.0896 -48997.1368 -26963.7798 311.0114 -75.7812 -46.5750 310952.5551 -19.0360 -18.4260 PRESSURE: 42752500 -227.973 59.1106 306.025 59.1106 135.356 -179.739 306.025 -179.739 223.718 GPRESSURE: 42752500 -256.215 79.4479 347.461 -158.13 269.065 -354.296 171.713 -133.305 135.828 PRESSAVG: 42752500 -63.6773 11.4079 5.92238 11.4079 32.4682 -54.0199 5.92238 -54.0199 1.87353 GPRESSAVG: 42752500 -64.353 13.5226 6.0398 8.48767 30.9712 -53.2111 5.78946 -54.6385 0.785729 TIMING: 42752500 CPU: 2373.67, 0.00843272/step Wall: 2373.67, 0.00843272/step, 16.9767 hours remaining, 3808.585938 MB of memory in use. ENERGY: 42752500 1901.2629 10477.6395 6804.5400 80.4599 -67869.4154 -569.2958 0.0000 0.0000 22164.6419 -27010.1670 313.2681 -49174.8089 -26841.8676 311.3815 43.7003 49.5594 311982.0133 -9.7785 -10.8653 PRESSURE: 42753000 -343.478 156.741 66.592 156.741 -474.233 -206.974 66.592 -206.974 732.846 GPRESSURE: 42753000 -201.564 96.8813 39.7326 179.593 -315.98 -259.219 106.081 -327.44 541.283 PRESSAVG: 42753000 -76.4804 13.9293 -31.2791 13.9293 71.5537 -64.2499 -31.2791 -64.2499 16.7366 GPRESSAVG: 42753000 -77.0379 15.9466 -32.692 13.8663 71.2795 -64.1987 -33.0226 -66.3513 17.7537 TIMING: 42753000 CPU: 2377.89, 0.00842469/step Wall: 2377.89, 0.00842469/step, 16.9594 hours remaining, 3808.585938 MB of memory in use. ENERGY: 42753000 1892.1042 10469.4951 6795.2544 83.5423 -67575.8018 -644.7866 0.0000 0.0000 21966.6313 -27013.5611 310.4695 -48980.1924 -26835.4905 312.3824 -28.2883 7.9132 311932.0310 3.9366 3.9985 PRESSURE: 42753500 -320.231 448.85 -249.273 448.85 -293.138 -367.938 -249.273 -367.938 270.957 GPRESSURE: 42753500 -272.563 464.557 -123.151 533.751 -118.213 -329.108 -130.415 -193.086 89.6476 PRESSAVG: 42753500 -61.0766 -46.3869 -46.2411 -46.3869 24.6488 -27.1324 -46.2411 -27.1324 -11.7549 GPRESSAVG: 42753500 -60.7091 -49.0885 -47.2656 -45.86 25.2567 -30.414 -44.7062 -28.4991 -13.1582 TIMING: 42753500 CPU: 2382.11, 0.00844937/step Wall: 2382.11, 0.00844937/step, 17.0079 hours remaining, 3808.585938 MB of memory in use. ENERGY: 42753500 1862.7210 10456.0894 6818.8989 85.2556 -67440.3380 -936.7192 0.0000 0.0000 22008.4639 -27145.6285 311.0608 -49154.0924 -26967.2979 311.0667 -114.1374 -100.3759 310730.0742 -16.0609 -16.2036 LDB: ============= START OF LOAD BALANCING ============== 2384.08 LDB: ============== END OF LOAD BALANCING =============== 2384.08 LDB: =============== DONE WITH MIGRATION ================ 2384.08 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2384.43 LDB: Largest compute 3328 load 0.037445 is 12.5% of average load 0.298686 LDB: Average compute 0.010262 is 3.4% of average load 0.298686 LDB: TIME 2384.43 LOAD: AVG 0.298686 MAX 0.325927 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.59 MB LDB: TIME 2384.43 LOAD: AVG 0.298686 MAX 0.325927 PROXIES: TOTAL 1113 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.59 MB LDB: TIME 2384.43 LOAD: AVG 0.298686 MAX 0.315072 PROXIES: TOTAL 1114 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.59 MB LDB: ============== END OF LOAD BALANCING =============== 2384.44 LDB: =============== DONE WITH MIGRATION ================ 2384.44 Info: useSync: 1 useProxySync: 0 PRESSURE: 42754000 -132.996 -245.057 67.3582 -245.057 53.8811 -128.39 67.3582 -128.39 -266.49 GPRESSURE: 42754000 -95.7943 -278.897 20.6094 -170.715 65.2753 -156.277 17.4665 -134.554 -330.626 PRESSAVG: 42754000 -142.542 -0.157908 -45.2159 -0.157908 44.7285 -32.54 -45.2159 -32.54 22.621 GPRESSAVG: 42754000 -141.453 1.61208 -44.8273 0.149506 44.5902 -34.3477 -46.5856 -33.971 22.7419 TIMING: 42754000 CPU: 2386.34, 0.00846359/step Wall: 2386.34, 0.00846358/step, 17.0353 hours remaining, 3808.585938 MB of memory in use. ENERGY: 42754000 1899.4676 10365.9213 6818.2257 99.4727 -67712.5178 -672.2970 0.0000 0.0000 21797.7598 -27403.9678 308.0827 -49201.7276 -27233.6565 309.7156 -115.2016 -120.3815 310645.4653 -25.0643 -24.7071 PRESSURE: 42754500 51.5153 54.8187 307.875 54.8187 353.62 11.3001 307.875 11.3001 910.035 GPRESSURE: 42754500 181.643 144.547 413.656 120.6 447.211 96.2014 98.5976 247.729 821.744 PRESSAVG: 42754500 -69.9299 -30.8167 24.6404 -30.8167 111.493 -50.5628 24.6404 -50.5628 6.88877 GPRESSAVG: 42754500 -69.8698 -32.092 29.0065 -28.522 110.882 -50.8425 22.6107 -49.5252 7.27102 TIMING: 42754500 CPU: 2390.6, 0.00850614/step Wall: 2390.6, 0.00850614/step, 17.1198 hours remaining, 3808.585938 MB of memory in use. ENERGY: 42754500 1826.6790 10398.6723 6795.1445 70.0658 -67984.0864 -531.9220 0.0000 0.0000 22010.6547 -27414.7922 311.0917 -49425.4468 -27242.4363 310.5980 438.3903 483.5328 309788.5612 16.1505 16.0945 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 379.484 -23.9512 163.316 -23.9512 485.61 201.278 163.316 201.278 727.399 GPRESSURE: 42755000 443.652 -557.266 51.9674 -40.0368 537.412 130.239 87.622 183.788 622.882 PRESSAVG: 42755000 -76.9603 -60.5125 -36.6071 -60.5125 37.3499 -14.3111 -36.6071 -14.3111 -10.2795 GPRESSAVG: 42755000 -77.2642 -60.9784 -34.197 -62.0852 38.4224 -15.5279 -36.0191 -13.8567 -12.5364 TIMING: 42755000 CPU: 2394.85, 0.00851461/step Wall: 2394.85, 0.00851461/step, 17.1357 hours remaining, 3808.585938 MB of memory 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 1871.6779 10282.8311 6804.0423 76.8457 -67654.0073 -771.1521 0.0000 0.0000 21825.9788 -27563.7836 308.4816 -49389.7624 -27390.4403 309.7452 530.8312 534.6485 310927.3910 -16.6300 -17.1260 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42755000 LDB: ============= START OF LOAD BALANCING ============== 2397.68 LDB: ============== END OF LOAD BALANCING =============== 2397.68 LDB: =============== DONE WITH MIGRATION ================ 2397.68 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2398.02 LDB: Largest compute 1136 load 0.038803 is 12.9% of average load 0.299855 LDB: Average compute 0.010270 is 3.4% of average load 0.299855 LDB: TIME 2398.02 LOAD: AVG 0.299855 MAX 0.328985 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.59 MB LDB: TIME 2398.03 LOAD: AVG 0.299855 MAX 0.328985 PROXIES: TOTAL 1114 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.59 MB LDB: TIME 2398.03 LOAD: AVG 0.299855 MAX 0.316314 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.59 MB LDB: ============== END OF LOAD BALANCING =============== 2398.03 LDB: =============== DONE WITH MIGRATION ================ 2398.03 Info: useSync: 1 useProxySync: 0 PRESSURE: 42755500 128.21 315.3 -328.106 315.3 -164.111 -7.2512 -328.106 -7.2512 381.138 GPRESSURE: 42755500 210.053 335.388 -221.276 158.585 -147.345 -141.175 -217.011 -73.1338 338.305 PRESSAVG: 42755500 -114.095 -105.399 -7.35854 -105.399 24.1322 -69.8188 -7.35854 -69.8188 -30.0059 GPRESSAVG: 42755500 -113.622 -103.285 -10.3341 -106.886 23.3503 -70.1416 -8.00026 -70.409 -27.6666 TIMING: 42755500 CPU: 2399.1, 0.0084823/step Wall: 2399.1, 0.0084823/step, 17.0695 hours remaining, 3808.585938 MB of memory in use. ENERGY: 42755500 1877.3262 10431.2080 6804.0619 83.5617 -67699.6773 -711.6898 0.0000 0.0000 21985.4369 -27229.7725 310.7353 -49215.2093 -27066.3887 310.2459 115.0789 133.6712 311431.0683 -39.9897 -39.3129 PRESSURE: 42756000 181.892 -147.883 -453.846 -147.883 -624.403 -111.401 -453.846 -111.401 203.03 GPRESSURE: 42756000 221.258 -328.132 -290.503 -213.706 -461.232 -149.284 -373.488 45.9026 73.2658 PRESSAVG: 42756000 -34.211 -73.6639 -22.7878 -73.6639 15.5621 -1.20332 -22.7878 -1.20332 14.9425 GPRESSAVG: 42756000 -34.0984 -74.3983 -23.8992 -75.4344 17.4642 -0.0330306 -21.5579 -1.02071 16.4174 TIMING: 42756000 CPU: 2403.34, 0.00848233/step Wall: 2403.34, 0.00848234/step, 17.0683 hours remaining, 3808.585938 MB of memory in use. ENERGY: 42756000 1839.1423 10370.8494 6822.5627 69.6748 -67851.3511 -481.1124 0.0000 0.0000 21965.3039 -27264.9303 310.4508 -49230.2342 -27088.4984 310.6247 -79.8267 -55.5696 311217.9213 -1.2355 -0.0723 PRESSURE: 42756500 298.971 -292.031 113.761 -292.031 -410.578 163.544 113.761 163.544 155.331 GPRESSURE: 42756500 164.607 -154.555 168.017 -84.678 -110.636 180.787 150.876 236.119 -47.8737 PRESSAVG: 42756500 25.837 -69.7945 0.595706 -69.7945 -10.2798 -38.6778 0.595706 -38.6778 -36.4071 GPRESSAVG: 42756500 23.1645 -70.8868 2.96961 -70.3023 -8.25965 -39.3394 0.144279 -39.6404 -35.9914 TIMING: 42756500 CPU: 2407.57, 0.00846146/step Wall: 2407.57, 0.00846146/step, 17.0252 hours remaining, 3808.585938 MB of memory in use. ENERGY: 42756500 1892.7218 10498.6459 6863.8137 91.8521 -67797.6690 -655.6449 0.0000 0.0000 21865.3610 -27240.9196 309.0382 -49106.2806 -27081.1882 311.0642 14.5746 2.0326 311557.9017 -6.9500 -7.0288 LDB: ============= START OF LOAD BALANCING ============== 2411.22 LDB: ============== END OF LOAD BALANCING =============== 2411.22 LDB: =============== DONE WITH MIGRATION ================ 2411.22 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2411.55 LDB: Largest compute 130 load 0.038607 is 12.9% of average load 0.299123 LDB: Average compute 0.010245 is 3.4% of average load 0.299123 LDB: TIME 2411.56 LOAD: AVG 0.299123 MAX 0.327183 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.59 MB LDB: TIME 2411.56 LOAD: AVG 0.299123 MAX 0.327183 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.59 MB LDB: TIME 2411.56 LOAD: AVG 0.299123 MAX 0.315536 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.59 MB LDB: ============== END OF LOAD BALANCING =============== 2411.56 LDB: =============== DONE WITH MIGRATION ================ 2411.57 Info: useSync: 1 useProxySync: 0 PRESSURE: 42757000 -352.038 -179.658 40.1726 -179.658 70.5105 -519.445 40.1726 -519.445 -681.241 GPRESSURE: 42757000 -398.196 -198.365 54.8586 -197.691 113.66 -562.988 199.453 -325.013 -644.81 PRESSAVG: 42757000 18.2066 -151.421 -47.9838 -151.421 1.55186 -38.4292 -47.9838 -38.4292 18.6532 GPRESSAVG: 42757000 19.4697 -151.478 -49.3541 -150.8 0.2128 -39.5017 -45.2626 -37.9696 16.2173 TIMING: 42757000 CPU: 2411.78, 0.00843269/step Wall: 2411.78, 0.00843268/step, 16.9661 hours remaining, 3808.585938 MB of memory in use. ENERGY: 42757000 1894.3217 10223.1918 6808.6587 72.0721 -67865.6265 -629.6973 0.0000 0.0000 21896.7330 -27600.3464 309.4816 -49497.0795 -27438.1709 309.2217 -320.9229 -309.7823 310929.3036 12.8039 11.9666 PRESSURE: 42757500 251.031 -325.107 165.326 -325.107 149.533 -52.8919 165.326 -52.8919 -274.866 GPRESSURE: 42757500 211.786 -336.748 215.841 -319.237 190.5 -17.6611 -26.9362 -18.5169 -238.12 PRESSAVG: 42757500 -15.5532 -51.9363 45.1101 -51.9363 -10.0971 17.1809 45.1101 17.1809 2.47744 GPRESSAVG: 42757500 -13.7688 -52.4167 44.7972 -52.1971 -9.88573 18.749 47.4029 15.5074 1.65924 TIMING: 42757500 CPU: 2415.99, 0.00842167/step Wall: 2415.99, 0.00842167/step, 16.9428 hours remaining, 3808.585938 MB of memory in use. ENERGY: 42757500 1850.0943 10254.6581 6863.1261 83.0761 -67751.9715 -665.5226 0.0000 0.0000 21955.4720 -27411.0674 310.3118 -49366.5394 -27242.6208 308.6504 41.8992 54.7216 310946.2016 -7.7243 -7.3318 PRESSURE: 42758000 58.4708 97.706 12.6911 97.706 -561.16 15.3866 12.6911 15.3866 -128.544 GPRESSURE: 42758000 107.427 122.514 135.512 67.973 -596.994 -92.4616 -191.342 -29.9462 -100.002 PRESSAVG: 42758000 38.3984 -5.25036 -27.1627 -5.25036 -59.201 -10.939 -27.1627 -10.939 6.1258 GPRESSAVG: 42758000 38.173 -4.22719 -26.2003 -5.20323 -59.9023 -12.5368 -27.2489 -10.0353 5.74074 TIMING: 42758000 CPU: 2420.24, 0.00849759/step Wall: 2420.24, 0.00849759/step, 17.0943 hours remaining, 3808.585938 MB of memory in use. ENERGY: 42758000 1944.7345 10352.8081 6799.7319 76.2469 -67632.8874 -709.0920 0.0000 0.0000 21934.8654 -27233.5927 310.0205 -49168.4581 -27056.1091 310.5359 -210.4112 -196.5231 311306.9101 -4.8923 -5.3295 LDB: ============= START OF LOAD BALANCING ============== 2424.74 LDB: ============== END OF LOAD BALANCING =============== 2424.74 LDB: =============== DONE WITH MIGRATION ================ 2424.74 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2425.07 LDB: Largest compute 586 load 0.038258 is 12.9% of average load 0.297715 LDB: Average compute 0.010225 is 3.4% of average load 0.297715 LDB: TIME 2425.08 LOAD: AVG 0.297715 MAX 0.3228 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.59 MB LDB: TIME 2425.08 LOAD: AVG 0.297715 MAX 0.3228 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.59 MB LDB: TIME 2425.08 LOAD: AVG 0.297715 MAX 0.313827 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.59 MB LDB: ============== END OF LOAD BALANCING =============== 2425.08 LDB: =============== DONE WITH MIGRATION ================ 2425.09 Info: useSync: 1 useProxySync: 0 PRESSURE: 42758500 89.8711 -288.125 289.842 -288.125 214.294 -150.261 289.842 -150.261 190.822 GPRESSURE: 42758500 -91.2264 -284.825 179.888 -407.558 293.025 -173.9 377.697 -69.7925 409.326 PRESSAVG: 42758500 30.2938 -46.1136 -17.3822 -46.1136 -41.9956 32.772 -17.3822 32.772 -25.4871 GPRESSAVG: 42758500 30.2727 -47.6098 -15.7874 -46.1264 -43.0636 34.2266 -18.065 32.407 -25.0002 TIMING: 42758500 CPU: 2424.47, 0.00845501/step Wall: 2424.47, 0.00845501/step, 17.0075 hours remaining, 3808.585938 MB of memory in use. ENERGY: 42758500 1839.6178 10307.4893 6807.0317 78.3007 -67714.7102 -706.8551 0.0000 0.0000 22130.2546 -27258.8712 312.7821 -49389.1258 -27099.8908 310.7782 164.9960 203.7082 310311.2371 -12.3963 -12.5970 PRESSURE: 42759000 -241.057 118.639 110.971 118.639 112.112 143.115 110.971 143.115 -42.5087 GPRESSURE: 42759000 -110.022 100.971 3.50017 73.092 216.522 241.886 19.729 -86.2625 -202.573 PRESSAVG: 42759000 -15.4837 30.2592 80.3814 30.2592 -3.7206 -7.35598 80.3814 -7.35598 3.44326 GPRESSAVG: 42759000 -13.3839 27.9403 80.3769 30.4965 -4.34358 -6.75205 78.9848 -6.30361 1.83937 TIMING: 42759000 CPU: 2428.68, 0.00842053/step Wall: 2428.68, 0.00842053/step, 16.937 hours remaining, 3808.585938 MB of memory in use. ENERGY: 42759000 1885.7525 10395.2867 6805.3164 83.6617 -68068.6230 -500.0966 0.0000 0.0000 21981.2828 -27417.4195 310.6766 -49398.7023 -27244.9675 310.1119 -57.1515 -32.0244 312192.0976 -5.2537 -5.2961 PRESSURE: 42759500 -365.16 -46.986 -283.814 -46.986 -217.43 -36.7257 -283.814 -36.7257 552.388 GPRESSURE: 42759500 -262.329 10.7564 -291.499 -55.5298 -236.447 -1.89899 -275.173 -193.257 537.415 PRESSAVG: 42759500 -11.9757 -59.0907 30.7072 -59.0907 -0.968884 30.015 30.7072 30.015 4.55135 GPRESSAVG: 42759500 -11.9055 -58.1919 30.9184 -60.2079 -1.11413 27.4769 31.4223 27.9414 5.44372 TIMING: 42759500 CPU: 2432.91, 0.00844866/step Wall: 2432.91, 0.00844866/step, 16.9924 hours remaining, 3808.585938 MB of memory in use. ENERGY: 42759500 1991.0868 10341.9306 6852.8498 88.2979 -68215.6464 -470.6583 0.0000 0.0000 21891.7146 -27520.4249 309.4107 -49412.1395 -27351.1417 309.8044 -10.0672 12.8796 311206.5763 -2.7977 -2.5253 LDB: ============= START OF LOAD BALANCING ============== 2438.24 LDB: ============== END OF LOAD BALANCING =============== 2438.24 LDB: =============== DONE WITH MIGRATION ================ 2438.24 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2438.58 LDB: Largest compute 130 load 0.040352 is 13.5% of average load 0.297935 LDB: Average compute 0.010226 is 3.4% of average load 0.297935 LDB: TIME 2438.58 LOAD: AVG 0.297935 MAX 0.325727 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.59 MB LDB: TIME 2438.59 LOAD: AVG 0.297935 MAX 0.325727 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.59 MB LDB: TIME 2438.59 LOAD: AVG 0.297935 MAX 0.314244 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.59 MB LDB: ============== END OF LOAD BALANCING =============== 2438.59 LDB: =============== DONE WITH MIGRATION ================ 2438.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42760000 WRITING COORDINATES TO RESTART FILE AT STEP 42760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42760000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42760000 -139.756 -32.4079 -40.4942 -32.4079 63.5675 15.181 -40.4942 15.181 -13.9588 GPRESSURE: 42760000 -97.1959 -260.348 49.4142 106.778 126.579 99.8318 101.646 13.367 -33.0938 PRESSAVG: 42760000 49.9877 16.2648 27.4602 16.2648 16.5482 -45.9136 27.4602 -45.9136 23.6817 GPRESSAVG: 42760000 48.4741 14.8009 26.8108 18.9146 17.1361 -46.087 25.7083 -42.807 23.3218 TIMING: 42760000 CPU: 2437.15, 0.00848313/step Wall: 2437.15, 0.00848313/step, 17.0605 hours remaining, 3808.585938 MB of memory 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 1868.4932 10432.4894 6809.4651 90.3556 -68080.3967 -493.9664 0.0000 0.0000 21821.6559 -27551.9039 308.4205 -49373.5598 -27392.4095 309.8893 -30.0491 -1.2370 311211.1464 30.0725 29.6440 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42760000 PRESSURE: 42760500 -230.972 -99.2649 -121.096 -99.2649 -764.658 -26.8421 -121.096 -26.8421 -375.908 GPRESSURE: 42760500 -269.009 -1.17752 -284.754 -120.225 -664.977 -142.258 -42.3045 41.4569 -390.629 PRESSAVG: 42760500 5.92623 -6.06201 -21.1302 -6.06201 -52.3074 -10.9982 -21.1302 -10.9982 -12.4617 GPRESSAVG: 42760500 5.64504 -4.59433 -20.2235 -5.50325 -53.3117 -10.4302 -20.0025 -10.6479 -12.3321 TIMING: 42760500 CPU: 2441.39, 0.00847812/step Wall: 2441.39, 0.00847812/step, 17.0493 hours remaining, 3808.585938 MB of memory in use. ENERGY: 42760500 1834.7922 10318.7116 6829.0358 78.3372 -67745.3756 -612.5884 0.0000 0.0000 21992.4923 -27304.5949 310.8350 -49297.0872 -27133.1231 309.2013 -457.1795 -441.5382 312116.2823 -19.6143 -19.9996 PRESSURE: 42761000 330.487 25.1984 261.332 25.1984 122.287 -255.939 261.332 -255.939 -239.226 GPRESSURE: 42761000 386.719 -156.862 206.2 36.0321 49.1042 -187.17 165.593 95.6257 -149.107 PRESSAVG: 42761000 58.2915 -1.8189 -10.3253 -1.8189 51.2096 -26.4984 -10.3253 -26.4984 -18.6677 GPRESSAVG: 42761000 59.1961 -1.64818 -12.1894 -2.39386 50.7491 -26.9204 -10.0334 -26.7772 -17.8885 TIMING: 42761000 CPU: 2445.61, 0.00845524/step Wall: 2445.61, 0.00845524/step, 17.0021 hours remaining, 3808.585938 MB of memory in use. ENERGY: 42761000 1908.2502 10391.7717 6835.4036 84.6671 -68061.6161 -381.9593 0.0000 0.0000 21976.1069 -27247.3758 310.6034 -49223.4827 -27072.9411 311.0534 71.1828 95.5718 312637.8571 30.2778 30.6856 PRESSURE: 42761500 159.184 -21.4538 261.856 -21.4538 246.353 -154.633 261.856 -154.633 586.87 GPRESSURE: 42761500 316.487 -100.807 176.479 -66.1417 146.82 -222.31 205.404 4.29019 578.184 PRESSAVG: 42761500 67.2069 -6.20965 14.6202 -6.20965 7.69402 36.5134 14.6202 36.5134 -30.4551 GPRESSAVG: 42761500 65.9256 -11.0484 11.9974 -7.06998 9.63667 36.8787 14.9906 37.1415 -31.4797 TIMING: 42761500 CPU: 2449.83, 0.00843431/step Wall: 2449.83, 0.00843431/step, 16.9588 hours remaining, 3808.585938 MB of memory in use. ENERGY: 42761500 1858.1377 10202.0273 6816.6836 84.7108 -67959.0490 -382.0400 0.0000 0.0000 21991.9996 -27387.5299 310.8281 -49379.5295 -27221.7177 310.5906 330.8021 347.1638 311130.4786 14.8153 14.6942 LDB: ============= START OF LOAD BALANCING ============== 2451.8 LDB: ============== END OF LOAD BALANCING =============== 2451.8 LDB: =============== DONE WITH MIGRATION ================ 2451.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2452.14 LDB: Largest compute 167 load 0.036801 is 12.3% of average load 0.298153 LDB: Average compute 0.010217 is 3.4% of average load 0.298153 LDB: TIME 2452.14 LOAD: AVG 0.298153 MAX 0.322027 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.59 MB LDB: TIME 2452.14 LOAD: AVG 0.298153 MAX 0.322027 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.59 MB LDB: TIME 2452.15 LOAD: AVG 0.298153 MAX 0.314418 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3808.59 MB LDB: ============== END OF LOAD BALANCING =============== 2452.15 LDB: =============== DONE WITH MIGRATION ================ 2452.15 Info: useSync: 1 useProxySync: 0 PRESSURE: 42762000 -218.874 -82.228 389.394 -82.228 327.62 138.554 389.394 138.554 -377.315 GPRESSURE: 42762000 -37.7335 -64.7387 384.926 -8.821 80.9626 227.94 361.07 243.376 -248.113 PRESSAVG: 42762000 -40.7275 -31.7068 56.5454 -31.7068 59.6153 19.7758 56.5454 19.7758 -3.69021 GPRESSAVG: 42762000 -41.8264 -31.0339 55.4313 -31.5797 60.1502 19.1499 56.2969 21.2847 -4.68729 TIMING: 42762000 CPU: 2454.08, 0.00849179/step Wall: 2454.08, 0.00849179/step, 17.0732 hours remaining, 3808.585938 MB of memory in use. ENERGY: 42762000 1868.0251 10279.9624 6773.1678 88.1019 -67576.9016 -635.6942 0.0000 0.0000 21879.9512 -27323.3873 309.2444 -49203.3385 -27146.7873 310.2693 -89.5231 -68.2947 311706.6659 5.0659 4.5455 PRESSURE: 42762500 -272.771 -159.336 192.716 -159.336 -274.066 71.0199 192.716 71.0199 -94.1204 GPRESSURE: 42762500 -305.375 -135.988 96.1672 -216.535 -260.011 5.35544 259.096 112.719 -89.3435 PRESSAVG: 42762500 -58.6642 23.4279 -6.49727 23.4279 27.7032 -3.5243 -6.49727 -3.5243 -23.1845 GPRESSAVG: 42762500 -59.7687 21.5962 -6.89318 24.3368 27.2461 -0.0390593 -6.58167 -3.36945 -22.7387 TIMING: 42762500 CPU: 2458.33, 0.00850273/step Wall: 2458.33, 0.00850273/step, 17.094 hours remaining, 3808.585938 MB of memory in use. ENERGY: 42762500 1837.8587 10428.7682 6856.9076 86.4708 -67660.1519 -625.4991 0.0000 0.0000 21682.7855 -27392.8601 306.4577 -49075.6456 -27225.3089 309.2430 -213.6525 -218.2432 311986.9443 -18.0485 -18.4204 PRESSURE: 42763000 285.433 425.59 142.728 425.59 -455.633 -40.5421 142.728 -40.5421 -201.336 GPRESSURE: 42763000 305.966 192.586 174.263 199.178 -544.687 -166.228 128.838 -124.25 -30.4745 PRESSAVG: 42763000 17.2698 -5.6212 -32.1301 -5.6212 -49.014 2.62213 -32.1301 2.62213 -15.4078 GPRESSAVG: 42763000 18.4609 -5.49264 -34.3758 -6.5056 -48.8714 3.71629 -33.3875 3.38078 -17.1666 TIMING: 42763000 CPU: 2462.61, 0.00857409/step Wall: 2462.61, 0.0085741/step, 17.2363 hours remaining, 3808.585938 MB of memory in use. ENERGY: 42763000 1784.9243 10281.0858 6856.9471 91.0719 -67816.0587 -631.4565 0.0000 0.0000 21859.5442 -27573.9421 308.9560 -49433.4862 -27391.2986 308.9745 -123.8456 -89.7317 312025.1465 -15.7173 -15.8590 LDB: ============= START OF LOAD BALANCING ============== 2465.43 LDB: ============== END OF LOAD BALANCING =============== 2465.43 LDB: =============== DONE WITH MIGRATION ================ 2465.43 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2465.77 LDB: Largest compute 3195 load 0.038047 is 12.8% of average load 0.297485 LDB: Average compute 0.010224 is 3.4% of average load 0.297485 LDB: TIME 2465.78 LOAD: AVG 0.297485 MAX 0.323771 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.59 MB LDB: TIME 2465.78 LOAD: AVG 0.297485 MAX 0.323771 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3808.59 MB LDB: TIME 2465.78 LOAD: AVG 0.297485 MAX 0.313557 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3808.59 MB LDB: ============== END OF LOAD BALANCING =============== 2465.78 LDB: =============== DONE WITH MIGRATION ================ 2465.79 Info: useSync: 1 useProxySync: 0 PRESSURE: 42763500 399.794 162.529 -340.727 162.529 700.22 -380.1 -340.727 -380.1 269.696 GPRESSURE: 42763500 442.993 62.5136 -490.548 175.056 725.18 -262.883 -102.942 -333.063 170.915 PRESSAVG: 42763500 65.3442 -2.04745 -47.647 -2.04745 -117.79 -72.5397 -47.647 -72.5397 25.2285 GPRESSAVG: 42763500 63.9735 -0.672165 -46.7856 -2.81411 -115.01 -73.6117 -46.8538 -71.2756 25.4667 TIMING: 42763500 CPU: 2466.84, 0.00845205/step Wall: 2466.84, 0.00845205/step, 16.9898 hours remaining, 3808.585938 MB of memory in use. ENERGY: 42763500 1839.0303 10284.4148 6880.1500 74.6418 -67803.0421 -595.2735 0.0000 0.0000 21850.2007 -27469.8780 308.8239 -49320.0787 -27300.2130 309.0070 456.5698 446.3624 310572.5689 -9.0724 -8.5234 PRESSURE: 42764000 -194.087 -13.424 285.335 -13.424 -376.336 27.1534 285.335 27.1534 146.357 GPRESSURE: 42764000 -148.408 203.875 -41.0582 -24.6006 -304.456 -48.5765 159.936 -0.794938 121.734 PRESSAVG: 42764000 -30.4894 -67.5544 -45.8668 -67.5544 30.4164 -58.1956 -45.8668 -58.1956 -19.0301 GPRESSAVG: 42764000 -31.2915 -68.859 -45.498 -70.4471 29.4621 -57.0933 -45.3268 -60.9217 -18.8726 TIMING: 42764000 CPU: 2471.06, 0.00842965/step Wall: 2471.06, 0.00842965/step, 16.9436 hours remaining, 3808.585938 MB of memory in use. ENERGY: 42764000 1874.5880 10295.8734 6826.7349 73.8027 -67598.8967 -553.5811 0.0000 0.0000 21792.0186 -27289.4603 308.0016 -49081.4788 -27119.6242 310.0678 -141.3552 -110.3769 311056.7405 -6.3677 -6.9007 PRESSURE: 42764500 -93.819 132.826 53.3111 132.826 -213.078 26.9899 53.3111 26.9899 -0.371534 GPRESSURE: 42764500 -160.475 144.396 231.975 261.632 -168.789 -48.1969 3.18151 -258.922 73.6344 PRESSAVG: 42764500 -6.32375 -54.7774 -2.19718 -54.7774 42.6314 -91.0591 -2.19718 -91.0591 27.9623 GPRESSAVG: 42764500 -5.73929 -53.572 -0.907547 -54.4677 40.7883 -93.6939 -2.16936 -88.395 27.7087 TIMING: 42764500 CPU: 2475.27, 0.00843608/step Wall: 2475.27, 0.00843608/step, 16.9553 hours remaining, 3808.585938 MB of memory in use. ENERGY: 42764500 1907.9529 10277.6197 6827.6854 75.1479 -67470.6248 -769.2704 0.0000 0.0000 21955.3437 -27196.1457 310.3100 -49151.4894 -27022.8883 310.2914 -102.4227 -85.2098 311596.7472 21.4233 20.9192 LDB: ============= START OF LOAD BALANCING ============== 2478.93 LDB: ============== END OF LOAD BALANCING =============== 2478.93 LDB: =============== DONE WITH MIGRATION ================ 2478.93 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2479.27 LDB: Largest compute 3192 load 0.040144 is 13.4% of average load 0.299280 LDB: Average compute 0.010263 is 3.4% of average load 0.299280 LDB: TIME 2479.27 LOAD: AVG 0.29928 MAX 0.327634 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.59 MB LDB: TIME 2479.28 LOAD: AVG 0.29928 MAX 0.327634 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3808.59 MB LDB: TIME 2479.28 LOAD: AVG 0.29928 MAX 0.315625 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.59 MB LDB: ============== END OF LOAD BALANCING =============== 2479.28 LDB: =============== DONE WITH MIGRATION ================ 2479.28 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42765000 WRITING COORDINATES TO RESTART FILE AT STEP 42765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42765000 54.7151 -109.021 -151.865 -109.021 201.78 -309.541 -151.865 -309.541 561.981 GPRESSURE: 42765000 101.036 -279.907 -254.473 -78.6188 267.153 -191.248 -50.5625 -100.028 524.344 PRESSAVG: 42765000 19.4482 -78.5016 25.3964 -78.5016 -52.3287 -19.9729 25.3964 -19.9729 12.9596 GPRESSAVG: 42765000 18.3228 -77.6671 25.5186 -76.2764 -52.6019 -19.4327 26.7572 -23.2104 12.435 TIMING: 42765000 CPU: 2479.55, 0.00855101/step Wall: 2479.55, 0.00855102/step, 17.1852 hours remaining, 3808.585938 MB of memory 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 1866.7371 10295.8694 6805.9894 84.8443 -67678.4678 -620.1890 0.0000 0.0000 21957.9146 -27287.3020 310.3463 -49245.2166 -27112.4790 310.5591 272.8253 297.5109 311210.2931 -6.6403 -7.2813 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42765000 PRESSURE: 42765500 -404.156 -66.8639 -29.564 -66.8639 -27.7465 -434.344 -29.564 -434.344 316.432 GPRESSURE: 42765500 -330.688 -167.69 158.642 95.5043 -42.9119 -297.233 -5.35576 -556.75 417.566 PRESSAVG: 42765500 9.9618 -28.8283 37.6046 -28.8283 13.4189 1.20279 37.6046 1.20279 -5.62501 GPRESSAVG: 42765500 10.3812 -28.4896 35.794 -30.0045 14.1455 1.389 37.124 1.79464 -2.95728 TIMING: 42765500 CPU: 2483.77, 0.00843232/step Wall: 2483.77, 0.00843232/step, 16.9455 hours remaining, 3808.585938 MB of memory in use. ENERGY: 42765500 1884.6098 10369.0281 6848.7548 85.2734 -67735.1893 -596.5806 0.0000 0.0000 21964.9214 -27179.1824 310.4453 -49144.1037 -27008.4225 310.4151 -38.4901 14.6555 310009.3440 5.9186 7.1898 PRESSURE: 42766000 -95.2756 -171.524 -51.5825 -171.524 54.5979 -78.4853 -51.5825 -78.4853 575.455 GPRESSURE: 42766000 -160.951 -240.42 -188.594 -161.187 186.902 -59.5298 -296.527 -15.9986 520.689 PRESSAVG: 42766000 -0.497354 -59.6798 -9.13619 -59.6798 78.0958 -6.92066 -9.13619 -6.92066 25.3384 GPRESSAVG: 42766000 -1.83234 -63.3896 -11.6596 -58.8094 77.3784 -7.20414 -9.67293 -8.49155 27.0239 TIMING: 42766000 CPU: 2487.98, 0.00842229/step Wall: 2487.98, 0.00842229/step, 16.9241 hours remaining, 3808.585938 MB of memory in use. ENERGY: 42766000 1861.1554 10307.0910 6811.8278 80.5713 -68016.0218 -479.7430 0.0000 0.0000 21893.1451 -27541.9742 309.4309 -49435.1193 -27363.8543 310.3147 178.2592 182.2134 310673.2820 34.3123 34.1900 LDB: ============= START OF LOAD BALANCING ============== 2492.47 LDB: ============== END OF LOAD BALANCING =============== 2492.47 LDB: =============== DONE WITH MIGRATION ================ 2492.47 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2492.8 LDB: Largest compute 2942 load 0.038836 is 13.0% of average load 0.298950 LDB: Average compute 0.010256 is 3.4% of average load 0.298950 LDB: TIME 2492.81 LOAD: AVG 0.29895 MAX 0.323586 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.59 MB LDB: TIME 2492.81 LOAD: AVG 0.29895 MAX 0.323586 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.59 MB LDB: TIME 2492.81 LOAD: AVG 0.29895 MAX 0.315052 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.59 MB LDB: ============== END OF LOAD BALANCING =============== 2492.81 LDB: =============== DONE WITH MIGRATION ================ 2492.82 Info: useSync: 1 useProxySync: 0 PRESSURE: 42766500 -388.669 -442.938 265.135 -442.938 -97.5438 -37.4023 265.135 -37.4023 -183.687 GPRESSURE: 42766500 -210.749 -325.76 230.385 -478.73 -255.834 -246.369 270.309 156.392 -216.329 PRESSAVG: 42766500 4.66541 -99.1031 -29.7724 -99.1031 -37.775 -12.3119 -29.7724 -12.3119 42.6184 GPRESSAVG: 42766500 5.8669 -100.001 -28.2632 -98.9714 -35.9501 -11.4083 -30.1905 -10.0347 42.0432 TIMING: 42766500 CPU: 2492.21, 0.00846335/step Wall: 2492.21, 0.00846335/step, 17.0055 hours remaining, 3808.585938 MB of memory in use. ENERGY: 42766500 1856.9035 10468.7352 6755.3981 80.0045 -67581.2394 -824.4301 0.0000 0.0000 22021.0276 -27223.6006 311.2383 -49244.6282 -27059.9737 310.1095 -223.2997 -227.6374 311269.7121 3.1696 3.9867 PRESSURE: 42767000 49.969 18.5244 117.232 18.5244 95.2355 251.681 117.232 251.681 -142.664 GPRESSURE: 42767000 78.042 -45.1031 2.09017 55.3171 169.473 239.214 150.788 135.129 -210.771 PRESSAVG: 42767000 25.1225 -86.4695 22.4763 -86.4695 -14.0978 0.975635 22.4763 0.975635 33.265 GPRESSAVG: 42767000 25.2915 -86.1093 23.8614 -87.2712 -13.2356 1.09745 24.8827 0.826159 33.754 TIMING: 42767000 CPU: 2496.44, 0.00845722/step Wall: 2496.44, 0.00845722/step, 16.992 hours remaining, 3808.585938 MB of memory in use. ENERGY: 42767000 1877.2624 10371.4955 6782.9679 76.5539 -67861.6366 -722.3140 0.0000 0.0000 21907.2903 -27568.3806 309.6308 -49475.6709 -27406.4055 309.8504 0.8469 12.2482 311058.4306 14.7632 15.2699 PRESSURE: 42767500 246.284 341.656 116.826 341.656 602.959 -105.214 116.826 -105.214 316.919 GPRESSURE: 42767500 250.355 3.33618 162.989 435.695 541.909 -70.1116 232.942 -39.2656 456.393 PRESSAVG: 42767500 89.0283 -32.5164 1.16753 -32.5164 -48.0602 -25.4551 1.16753 -25.4551 -20.2021 GPRESSAVG: 42767500 89.8027 -34.2329 -0.22918 -33.0231 -47.9178 -27.9028 1.61538 -25.9588 -20.0326 TIMING: 42767500 CPU: 2500.66, 0.00844974/step Wall: 2500.66, 0.00844974/step, 16.9758 hours remaining, 3808.585938 MB of memory in use. ENERGY: 42767500 1873.7009 10395.5787 6814.5427 81.1842 -68250.2381 -315.3238 0.0000 0.0000 21859.2602 -27541.2951 308.9520 -49400.5554 -27378.2865 308.7777 388.7210 416.2189 310688.5123 6.9220 7.2841 LDB: ============= START OF LOAD BALANCING ============== 2506.02 LDB: ============== END OF LOAD BALANCING =============== 2506.02 LDB: =============== DONE WITH MIGRATION ================ 2506.02 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2506.37 LDB: Largest compute 2942 load 0.039039 is 13.0% of average load 0.300132 LDB: Average compute 0.010315 is 3.4% of average load 0.300132 LDB: TIME 2506.37 LOAD: AVG 0.300132 MAX 0.325844 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.59 MB LDB: TIME 2506.37 LOAD: AVG 0.300132 MAX 0.325844 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.59 MB LDB: TIME 2506.37 LOAD: AVG 0.300132 MAX 0.316479 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.59 MB LDB: ============== END OF LOAD BALANCING =============== 2506.38 LDB: =============== DONE WITH MIGRATION ================ 2506.38 Info: useSync: 1 useProxySync: 0 PRESSURE: 42768000 -186.314 -247.36 -171.547 -247.36 502.186 -183.458 -171.547 -183.458 938.188 GPRESSURE: 42768000 105.071 -111.199 -128.662 -404.861 250.416 4.68316 -87.3331 -125.257 942.846 PRESSAVG: 42768000 21.0984 -25.0924 10.512 -25.0924 -19.1762 -18.6038 10.512 -18.6038 -5.15251 GPRESSAVG: 42768000 22.7433 -23.0357 11.0474 -28.0592 -19.0264 -17.5001 9.2682 -20.4763 -4.05955 TIMING: 42768000 CPU: 2504.92, 0.00850726/step Wall: 2504.92, 0.00850726/step, 17.0901 hours remaining, 3808.585938 MB of memory in use. ENERGY: 42768000 1869.0630 10332.0765 6865.2774 72.2293 -67985.4260 -544.0890 0.0000 0.0000 21791.3198 -27599.5489 307.9917 -49390.8687 -27430.3392 309.4783 418.0198 432.7777 308953.0545 -1.0768 -0.1142 PRESSURE: 42768500 -149.721 390.364 188.417 390.364 -107.357 -44.3156 188.417 -44.3156 -25.1612 GPRESSURE: 42768500 -56.421 537.703 173.152 212.519 -39.1016 -118.146 150.423 20.7063 -102.746 PRESSAVG: 42768500 10.3328 -13.3101 46.258 -13.3101 -17.031 -39.9679 46.258 -39.9679 -22.5579 GPRESSAVG: 42768500 10.0564 -15.4832 48.2019 -12.0252 -15.3859 -40.6638 45.8746 -39.0846 -23.5112 TIMING: 42768500 CPU: 2509.15, 0.0084734/step Wall: 2509.15, 0.0084734/step, 17.021 hours remaining, 3808.585938 MB of memory in use. ENERGY: 42768500 1823.6135 10185.4959 6838.2445 76.4148 -67627.5138 -837.5678 0.0000 0.0000 21939.3464 -27601.9665 310.0839 -49541.3128 -27426.4893 309.3214 -94.0797 -66.0896 310622.1268 -9.7520 -9.6136 PRESSURE: 42769000 -376.587 -119.17 55.7692 -119.17 -486.276 -259.435 55.7692 -259.435 15.5285 GPRESSURE: 42769000 -417.64 -45.8765 224.496 -172.045 -239.583 -217.886 129.243 -217.028 -143.199 PRESSAVG: 42769000 -11.1043 -29.7207 29.434 -29.7207 -15.8448 -46.1646 29.434 -46.1646 27.5915 GPRESSAVG: 42769000 -11.2699 -29.1633 29.2481 -30.3016 -13.6014 -47.6154 26.6897 -46.386 25.9814 TIMING: 42769000 CPU: 2513.38, 0.00845504/step Wall: 2513.38, 0.00845504/step, 16.9829 hours remaining, 3808.585938 MB of memory in use. ENERGY: 42769000 1859.0521 10326.6423 6825.7767 85.8658 -67916.5701 -607.7256 0.0000 0.0000 21877.6972 -27549.2616 309.2125 -49426.9588 -27380.4335 309.0287 -282.4446 -266.8074 311857.4182 0.2141 0.3700 PRESSURE: 42769500 -273.878 -65.4302 61.8659 -65.4302 -374.338 131.58 61.8659 131.58 -482.112 GPRESSURE: 42769500 -353.888 83.2603 3.29657 185.242 -204.741 52.9196 175.238 180.822 -483.624 PRESSAVG: 42769500 -6.91673 -51.077 33.3775 -51.077 -15.351 -62.4705 33.3775 -62.4705 -41.9723 GPRESSAVG: 42769500 -7.02559 -49.7659 31.7658 -50.7015 -13.1551 -62.7997 34.484 -63.3922 -40.5311 TIMING: 42769500 CPU: 2517.61, 0.00846457/step Wall: 2517.61, 0.00846457/step, 17.0009 hours remaining, 3808.585938 MB of memory in use. ENERGY: 42769500 1818.7655 10333.7443 6844.6987 86.9403 -67754.5794 -740.7102 0.0000 0.0000 21882.2589 -27528.8818 309.2770 -49411.1407 -27355.5072 309.3183 -376.7760 -347.4180 310527.0488 -21.4133 -20.2373 LDB: ============= START OF LOAD BALANCING ============== 2519.58 LDB: ============== END OF LOAD BALANCING =============== 2519.58 LDB: =============== DONE WITH MIGRATION ================ 2519.59 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2519.93 LDB: Largest compute 1458 load 0.036672 is 12.2% of average load 0.299837 LDB: Average compute 0.010290 is 3.4% of average load 0.299837 LDB: TIME 2519.93 LOAD: AVG 0.299837 MAX 0.326646 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.59 MB LDB: TIME 2519.94 LOAD: AVG 0.299837 MAX 0.326646 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.59 MB LDB: TIME 2519.94 LOAD: AVG 0.299837 MAX 0.316239 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.59 MB LDB: ============== END OF LOAD BALANCING =============== 2519.94 LDB: =============== DONE WITH MIGRATION ================ 2519.94 Info: useSync: 1 useProxySync: 0 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 539.941 268.915 -58.1971 268.915 -503.423 93.3947 -58.1971 93.3947 -287.102 GPRESSURE: 42770000 307.032 304.639 -62.705 130.407 -317.412 39.3874 -23.2137 14.4652 -232.123 PRESSAVG: 42770000 -1.41951 -60.5392 21.3502 -60.5392 46.9023 -16.8367 21.3502 -16.8367 14.4868 GPRESSAVG: 42770000 -2.73084 -61.803 20.1418 -60.6728 48.383 -14.6025 18.8388 -18.5392 13.2751 TIMING: 42770000 CPU: 2521.89, 0.00855545/step Wall: 2521.89, 0.00855545/step, 17.1822 hours remaining, 3814.585938 MB of memory 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 1871.5713 10407.1467 6837.0174 82.7991 -67777.6983 -720.6631 0.0000 0.0000 21710.7893 -27589.0376 306.8535 -49299.8269 -27414.9306 309.3124 -83.5281 -80.8343 310400.8928 19.9899 19.6424 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42770000 PRESSURE: 42770500 241.924 -371.691 -138.303 -371.691 22.8386 208.092 -138.303 208.092 -41.3884 GPRESSURE: 42770500 285.038 -305.837 -59.8654 -148.825 119.85 146.988 -179.762 114.474 -153.735 PRESSAVG: 42770500 -38.0505 -41.9702 61.0216 -41.9702 0.429056 -21.7595 61.0216 -21.7595 -23.461 GPRESSAVG: 42770500 -37.4985 -44.6035 63.1267 -43.9851 1.8886 -22.3945 62.1147 -20.9114 -21.9059 TIMING: 42770500 CPU: 2526.13, 0.0084898/step Wall: 2526.13, 0.0084898/step, 17.0492 hours remaining, 3814.585938 MB of memory in use. ENERGY: 42770500 1896.6607 10433.8823 6786.2243 72.9087 -68045.6457 -501.9415 0.0000 0.0000 21936.5480 -27421.3632 310.0443 -49357.9112 -27257.8104 309.6291 74.4582 83.7179 310496.3630 -20.3608 -19.1719 PRESSURE: 42771000 -1032.68 340.584 185.441 340.584 171.101 -195.05 185.441 -195.05 -454.141 GPRESSURE: 42771000 -721.892 266.309 193.525 413.985 54.8017 -126.608 137.047 -189.033 -561.019 PRESSAVG: 42771000 -24.1533 -35.1199 -15.7611 -35.1199 72.7855 -32.9398 -15.7611 -32.9398 12.1672 GPRESSAVG: 42771000 -24.3539 -34.0849 -16.2549 -33.2119 73.3264 -33.206 -15.5742 -34.9634 11.0338 TIMING: 42771000 CPU: 2530.41, 0.00855871/step Wall: 2530.41, 0.00855871/step, 17.1864 hours remaining, 3814.585938 MB of memory in use. ENERGY: 42771000 1869.2766 10436.5126 6848.3097 83.8117 -67665.5129 -776.8348 0.0000 0.0000 22022.0868 -27182.3503 311.2533 -49204.4371 -27007.6917 311.0171 -438.5724 -409.3697 311601.0297 20.2665 20.0021 LDB: ============= START OF LOAD BALANCING ============== 2533.25 LDB: ============== END OF LOAD BALANCING =============== 2533.25 LDB: =============== DONE WITH MIGRATION ================ 2533.25 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2533.59 LDB: Largest compute 2942 load 0.040706 is 13.6% of average load 0.299277 LDB: Average compute 0.010278 is 3.4% of average load 0.299277 LDB: TIME 2533.59 LOAD: AVG 0.299277 MAX 0.32705 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.59 MB LDB: TIME 2533.6 LOAD: AVG 0.299277 MAX 0.32705 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3814.59 MB LDB: TIME 2533.6 LOAD: AVG 0.299277 MAX 0.315683 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3814.59 MB LDB: ============== END OF LOAD BALANCING =============== 2533.6 LDB: =============== DONE WITH MIGRATION ================ 2533.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42771500 52.492 -54.5706 -13.5124 -54.5706 738.247 -412.502 -13.5124 -412.502 80.7386 GPRESSURE: 42771500 262.253 -170.391 -58.9191 110.027 604.365 -488.07 127.151 -199.551 23.7685 PRESSAVG: 42771500 18.3437 -20.8507 27.9642 -20.8507 -10.1601 -55.8072 27.9642 -55.8072 -26.9343 GPRESSAVG: 42771500 19.6334 -23.4333 28.6294 -23.2234 -11.0667 -54.993 26.5962 -56.5533 -26.0529 TIMING: 42771500 CPU: 2534.69, 0.00855575/step Wall: 2534.69, 0.00855575/step, 17.1792 hours remaining, 3814.585938 MB of memory in use. ENERGY: 42771500 1849.2107 10384.3676 6855.3794 84.2029 -67749.3155 -594.1012 0.0000 0.0000 21895.6762 -27274.5798 309.4667 -49170.2561 -27104.8417 311.2161 290.4926 296.7958 310811.4573 -6.2502 -5.8287 PRESSURE: 42772000 563.196 -127.502 701.31 -127.502 515.025 -29.1213 701.31 -29.1213 166.83 GPRESSURE: 42772000 430.028 7.59336 506.266 -194.569 631.542 -77.4746 549.837 178.838 297.918 PRESSAVG: 42772000 51.3177 8.72155 17.3288 8.72155 -37.7127 -10.4231 17.3288 -10.4231 -8.37714 GPRESSAVG: 42772000 52.4293 8.80044 15.3098 8.5439 -37.1472 -10.7666 17.4717 -9.78748 -9.4216 TIMING: 42772000 CPU: 2538.96, 0.00852676/step Wall: 2538.96, 0.00852676/step, 17.1198 hours remaining, 3814.585938 MB of memory in use. ENERGY: 42772000 1890.8467 10355.4553 6914.7617 76.7027 -67741.1685 -682.0135 0.0000 0.0000 21938.8219 -27246.5937 310.0765 -49185.4155 -27075.9671 310.7665 415.0169 453.1625 310522.1438 1.7426 1.9535 PRESSURE: 42772500 -344.582 125.987 -57.5237 125.987 376.64 -263.688 -57.5237 -263.688 -1233.29 GPRESSURE: 42772500 -209.641 54.4069 150.008 58.1067 320.014 -100.657 -59.4085 -262.002 -1201.21 PRESSAVG: 42772500 34.8136 -30.239 48.6519 -30.239 0.459461 -6.93688 48.6519 -6.93688 -6.19543 GPRESSAVG: 42772500 33.3161 -31.2991 51.0772 -28.218 2.25537 -8.68337 49.0316 -7.41146 -4.65109 TIMING: 42772500 CPU: 2543.21, 0.0085137/step Wall: 2543.21, 0.0085137/step, 17.0924 hours remaining, 3814.585938 MB of memory in use. ENERGY: 42772500 1874.4180 10405.0644 6838.2559 82.4885 -67738.6361 -705.4799 0.0000 0.0000 21915.8172 -27328.0720 309.7513 -49243.8892 -27157.1087 310.5323 -400.4103 -363.6123 310934.3774 9.6925 10.3068 LDB: ============= START OF LOAD BALANCING ============== 2546.88 LDB: ============== END OF LOAD BALANCING =============== 2546.88 LDB: =============== DONE WITH MIGRATION ================ 2546.88 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2547.23 LDB: Largest compute 3192 load 0.039084 is 13.0% of average load 0.299725 LDB: Average compute 0.010276 is 3.4% of average load 0.299725 LDB: TIME 2547.23 LOAD: AVG 0.299725 MAX 0.326331 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.59 MB LDB: TIME 2547.23 LOAD: AVG 0.299725 MAX 0.326331 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3814.59 MB LDB: TIME 2547.23 LOAD: AVG 0.299725 MAX 0.316152 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3814.59 MB LDB: ============== END OF LOAD BALANCING =============== 2547.24 LDB: =============== DONE WITH MIGRATION ================ 2547.24 Info: useSync: 1 useProxySync: 0 PRESSURE: 42773000 -333.868 146.649 445.468 146.649 -400.048 -4.94964 445.468 -4.94964 -246.79 GPRESSURE: 42773000 -282.069 220.801 481.599 -75.412 -286.03 92.0911 399.061 37.7853 -327.788 PRESSAVG: 42773000 36.2085 -48.0685 47.8657 -48.0685 -17.2981 28.3164 47.8657 28.3164 20.7743 GPRESSAVG: 42773000 36.5905 -47.8559 48.0622 -50.6 -16.6228 28.614 45.7816 26.6188 19.8192 TIMING: 42773000 CPU: 2547.47, 0.00851888/step Wall: 2547.47, 0.00851888/step, 17.1016 hours remaining, 3814.585938 MB of memory in use. ENERGY: 42773000 1869.9577 10372.7861 6864.2444 69.7956 -67634.7728 -725.9680 0.0000 0.0000 21851.8081 -27332.1489 308.8466 -49183.9570 -27156.7452 310.0208 -326.9019 -298.6289 310513.7541 13.2283 13.2623 PRESSURE: 42773500 -70.0929 -245.7 75.1344 -245.7 332.249 16.2817 75.1344 16.2817 333.008 GPRESSURE: 42773500 -38.3078 -397.777 98.798 -227.978 394.958 124.909 -89.5119 -193.12 295.054 PRESSAVG: 42773500 -11.6728 -89.8067 -21.3254 -89.8067 10.0321 -23.2614 -21.3254 -23.2614 28.7806 GPRESSAVG: 42773500 -11.384 -88.1827 -21.8622 -91.2415 10.6589 -25.586 -22.326 -24.6507 28.4247 TIMING: 42773500 CPU: 2551.72, 0.00849209/step Wall: 2551.72, 0.00849209/step, 17.0467 hours remaining, 3814.585938 MB of memory in use. ENERGY: 42773500 1880.7620 10213.4610 6849.2479 94.6048 -67446.0107 -761.8696 0.0000 0.0000 21749.7090 -27420.0956 307.4036 -49169.8046 -27250.7427 309.1165 198.3882 217.2348 309366.0960 9.0466 9.2332 PRESSURE: 42774000 203.781 -101.855 51.3847 -101.855 -46.51 227.834 51.3847 227.834 -6.58158 GPRESSURE: 42774000 233.824 126.173 -96.0408 -243.497 38.7411 172.016 -207.088 205.323 -63.0773 PRESSAVG: 42774000 44.2567 -84.7783 -2.26342 -84.7783 45.9127 -18.8079 -2.26342 -18.8079 -21.493 GPRESSAVG: 42774000 44.1078 -86.8234 -2.72068 -83.1635 45.8946 -17.8316 -3.00119 -16.8884 -21.6072 TIMING: 42774000 CPU: 2555.96, 0.00847897/step Wall: 2555.96, 0.00847897/step, 17.0192 hours remaining, 3814.585938 MB of memory in use. ENERGY: 42774000 1874.2283 10244.4657 6871.9296 86.3780 -67550.5666 -790.5053 0.0000 0.0000 21939.4178 -27324.6525 310.0849 -49264.0703 -27154.6385 309.5884 50.2298 69.8293 310918.1988 22.8921 22.7984 LDB: ============= START OF LOAD BALANCING ============== 2560.47 LDB: ============== END OF LOAD BALANCING =============== 2560.47 LDB: =============== DONE WITH MIGRATION ================ 2560.47 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2560.81 LDB: Largest compute 1194 load 0.040424 is 13.5% of average load 0.298857 LDB: Average compute 0.010244 is 3.4% of average load 0.298857 LDB: TIME 2560.81 LOAD: AVG 0.298857 MAX 0.327783 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.59 MB LDB: TIME 2560.81 LOAD: AVG 0.298857 MAX 0.327783 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3814.59 MB LDB: TIME 2560.82 LOAD: AVG 0.298857 MAX 0.315296 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3814.59 MB LDB: ============== END OF LOAD BALANCING =============== 2560.82 LDB: =============== DONE WITH MIGRATION ================ 2560.82 Info: useSync: 1 useProxySync: 0 PRESSURE: 42774500 -162.5 -159.283 152.943 -159.283 -134.17 -458.27 152.943 -458.27 -70.1842 GPRESSURE: 42774500 19.8076 -54.5388 237.282 -11.9975 -213.28 -345.811 122.386 -233.382 -88.1342 PRESSAVG: 42774500 -4.00652 -69.318 -64.2017 -69.318 -8.7258 -49.1881 -64.2017 -49.1881 14.4927 GPRESSAVG: 42774500 -2.52443 -67.4499 -63.3165 -68.3144 -10.4815 -50.6305 -61.4374 -49.947 14.0219 TIMING: 42774500 CPU: 2560.2, 0.00848949/step Wall: 2560.2, 0.00848949/step, 17.0391 hours remaining, 3814.585938 MB of memory in use. ENERGY: 42774500 1865.2140 10329.2622 6865.0830 94.9426 -67885.8080 -460.5438 0.0000 0.0000 21937.3123 -27254.5376 310.0551 -49191.8499 -27078.5002 310.1439 -122.2849 -93.8689 310488.3467 0.5868 0.3387 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: 42775000 277.82 -15.655 -135.066 -15.655 361.025 -27.0892 -135.066 -27.0892 -1026.84 GPRESSURE: 42775000 245.213 99.729 -212.439 150.125 326.375 1.79194 -115.469 3.12735 -860.582 PRESSAVG: 42775000 -16.1074 -95.4414 -11.9391 -95.4414 9.68249 16.3032 -11.9391 16.3032 -37.0313 GPRESSAVG: 42775000 -16.1598 -96.3268 -12.1779 -97.5618 8.69681 18.2595 -13.5296 14.8023 -35.5089 TIMING: 42775000 CPU: 2564.44, 0.00846681/step Wall: 2564.44, 0.00846681/step, 16.9924 hours remaining, 3814.585938 MB of memory 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 1896.9155 10341.2760 6874.4772 85.5513 -67627.9991 -726.9115 0.0000 0.0000 22076.4913 -27080.1993 312.0222 -49156.6906 -26896.9257 310.6673 -129.3328 -96.3315 310611.0164 -14.4854 -14.3240 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42775000 PRESSURE: 42775500 -433.968 -50.5471 -562.465 -50.5471 771.424 213.711 -562.465 213.711 326.296 GPRESSURE: 42775500 -130.485 -329.478 -531.883 -45.7383 586.097 198.053 -565.277 103.154 291.958 PRESSAVG: 42775500 -64.3237 -115.091 11.6862 -115.091 25.9392 22.1712 11.6862 22.1712 1.63882 GPRESSAVG: 42775500 -63.1101 -116.705 12.5096 -115.017 25.6791 21.5149 11.4013 21.5849 0.608202 TIMING: 42775500 CPU: 2568.66, 0.00844562/step Wall: 2568.66, 0.00844562/step, 16.9487 hours remaining, 3814.585938 MB of memory in use. ENERGY: 42775500 1842.4993 10474.8645 6840.5107 85.2697 -67729.1149 -615.3164 0.0000 0.0000 22018.1725 -27083.1146 311.1980 -49101.2871 -26908.9730 311.1138 221.2507 249.1901 309377.6976 -12.2486 -12.2743 LDB: ============= START OF LOAD BALANCING ============== 2574.01 LDB: ============== END OF LOAD BALANCING =============== 2574.01 LDB: =============== DONE WITH MIGRATION ================ 2574.01 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2574.36 LDB: Largest compute 130 load 0.041208 is 13.7% of average load 0.300085 LDB: Average compute 0.010317 is 3.4% of average load 0.300085 LDB: TIME 2574.36 LOAD: AVG 0.300085 MAX 0.335577 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.59 MB LDB: TIME 2574.36 LOAD: AVG 0.300085 MAX 0.335577 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3814.59 MB LDB: TIME 2574.36 LOAD: AVG 0.300085 MAX 0.316493 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3814.59 MB LDB: ============== END OF LOAD BALANCING =============== 2574.37 LDB: =============== DONE WITH MIGRATION ================ 2574.37 Info: useSync: 1 useProxySync: 0 PRESSURE: 42776000 -202.523 139.743 -276.068 139.743 -194.342 14.9953 -276.068 14.9953 -29.4214 GPRESSURE: 42776000 -190.816 126.408 -212.598 20.092 -104.565 44.0817 -243.637 100.465 -37.7409 PRESSAVG: 42776000 -69.9202 -83.7468 -0.131874 -83.7468 85.8334 -41.4295 -0.131874 -41.4295 -3.40635 GPRESSAVG: 42776000 -69.5358 -83.6213 1.05619 -83.6133 86.4109 -40.5884 2.66877 -41.6282 -2.23375 TIMING: 42776000 CPU: 2572.91, 0.00850188/step Wall: 2572.91, 0.00850188/step, 17.0604 hours remaining, 3814.585938 MB of memory in use. ENERGY: 42776000 1860.8526 10435.2324 6837.3075 75.0049 -67837.0997 -683.0523 0.0000 0.0000 21944.1768 -27367.5778 310.1521 -49311.7546 -27199.1832 310.6580 -142.0952 -111.0408 309816.7286 4.1689 4.8804 PRESSURE: 42776500 494.758 -223.214 79.728 -223.214 256.697 -30.768 79.728 -30.768 -38.7596 GPRESSURE: 42776500 380.007 -469.911 98.2597 -233.232 378.348 58.2645 21.273 29.2522 -11.975 PRESSAVG: 42776500 39.0649 -113.051 5.81547 -113.051 8.99172 -50.0236 5.81547 -50.0236 6.14169 GPRESSAVG: 42776500 39.3704 -111.866 3.47843 -114.211 9.70901 -51.0522 6.34024 -50.0486 3.97648 TIMING: 42776500 CPU: 2577.15, 0.00848638/step Wall: 2577.15, 0.00848638/step, 17.0282 hours remaining, 3814.585938 MB of memory in use. ENERGY: 42776500 1843.3817 10386.0118 6826.3828 71.7722 -67635.2926 -627.9506 0.0000 0.0000 21893.2710 -27242.4237 309.4327 -49135.6947 -27073.8495 309.7583 237.5653 248.7932 310669.2661 18.0661 17.6853 PRESSURE: 42777000 -452.439 -39.9268 -89.9516 -39.9268 337.629 212.728 -89.9516 212.728 69.5716 GPRESSURE: 42777000 -250.75 -91.946 79.9662 -88.5941 292.322 193.095 -168.629 206.359 6.39461 PRESSAVG: 42777000 11.8262 -66.661 -25.0934 -66.661 93.2652 -49.7125 -25.0934 -49.7125 8.46754 GPRESSAVG: 42777000 9.7443 -68.7191 -22.4977 -64.7043 93.8415 -50.3337 -28.0999 -49.8742 8.95272 TIMING: 42777000 CPU: 2581.41, 0.00850838/step Wall: 2581.41, 0.00850838/step, 17.0711 hours remaining, 3814.585938 MB of memory in use. ENERGY: 42777000 1863.3748 10324.5403 6843.7101 76.3785 -67682.2612 -705.9335 0.0000 0.0000 21944.1809 -27336.0102 310.1522 -49280.1910 -27161.9736 310.7227 -15.0792 15.9888 310148.5114 37.8530 37.5128 PRESSURE: 42777500 101.551 -465.033 214.981 -465.033 -331.382 244.422 214.981 244.422 -934.04 GPRESSURE: 42777500 -48.1121 -278.73 35.0047 -222.399 -346.048 125.749 186.178 440.432 -774.62 PRESSAVG: 42777500 16.7287 -20.8955 4.70956 -20.8955 45.7642 -11.0612 4.70956 -11.0612 11.2828 GPRESSAVG: 42777500 15.8719 -18.8019 3.74629 -21.5182 46.0252 -11.9556 4.54153 -8.96445 8.78127 TIMING: 42777500 CPU: 2585.62, 0.00842644/step Wall: 2585.62, 0.00842644/step, 16.9055 hours remaining, 3814.585938 MB of memory in use. ENERGY: 42777500 1868.2420 10422.7431 6829.6231 93.7486 -67702.2639 -751.9137 0.0000 0.0000 22006.6349 -27233.1859 311.0349 -49239.8208 -27064.8756 310.1756 -387.9567 -389.5932 310321.7250 24.5919 23.5595 LDB: ============= START OF LOAD BALANCING ============== 2587.59 LDB: ============== END OF LOAD BALANCING =============== 2587.59 LDB: =============== DONE WITH MIGRATION ================ 2587.59 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2587.93 LDB: Largest compute 3195 load 0.039280 is 13.1% of average load 0.300410 LDB: Average compute 0.010314 is 3.4% of average load 0.300410 LDB: TIME 2587.93 LOAD: AVG 0.30041 MAX 0.324442 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.59 MB LDB: TIME 2587.93 LOAD: AVG 0.30041 MAX 0.324442 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3814.59 MB LDB: TIME 2587.94 LOAD: AVG 0.30041 MAX 0.316899 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3814.59 MB LDB: ============== END OF LOAD BALANCING =============== 2587.94 LDB: =============== DONE WITH MIGRATION ================ 2587.94 Info: useSync: 1 useProxySync: 0 PRESSURE: 42778000 447.328 133.221 303.171 133.221 -700.279 -142.778 303.171 -142.778 160.238 GPRESSURE: 42778000 487.871 242.92 217.093 -84.3905 -720.249 -223.667 224.732 -90.9234 153.621 PRESSAVG: 42778000 98.4914 -62.9904 -60.7623 -62.9904 -49.2147 -19.902 -60.7623 -19.902 -38.0079 GPRESSAVG: 42778000 98.1632 -66.1469 -60.7762 -62.0641 -49.8756 -18.6062 -60.0547 -19.9457 -38.9401 TIMING: 42778000 CPU: 2589.86, 0.0084792/step Wall: 2589.86, 0.0084792/step, 17.0102 hours remaining, 3814.585938 MB of memory in use. ENERGY: 42778000 1851.0051 10329.4245 6870.8205 77.8235 -67816.9613 -774.1804 0.0000 0.0000 21918.7892 -27543.2789 309.7933 -49462.0680 -27366.1828 309.4938 -30.9046 -26.2523 309690.0761 3.7563 3.1158 PRESSURE: 42778500 771.4 27.843 -151.031 27.843 -413.061 -399.695 -151.031 -399.695 -354.561 GPRESSURE: 42778500 684.06 -120.55 -224.084 19.8864 -413.519 -461.142 -195.622 -103.947 -238.333 PRESSAVG: 42778500 37.7697 -62.0667 17.9339 -62.0667 -30.1878 -25.9233 17.9339 -25.9233 18.4071 GPRESSAVG: 42778500 36.7156 -62.1362 16.9606 -62.4575 -30.9873 -26.5889 18.9423 -25.032 19.4911 TIMING: 42778500 CPU: 2594.12, 0.00851785/step Wall: 2594.12, 0.00851784/step, 17.0866 hours remaining, 3814.585938 MB of memory in use. ENERGY: 42778500 1863.3974 10392.1148 6845.5516 84.7715 -67875.0792 -660.9345 0.0000 0.0000 22051.3808 -27298.7976 311.6673 -49350.1784 -27117.7908 309.2787 1.2595 10.7361 310562.8124 8.6630 8.4065 PRESSURE: 42779000 -657.567 -0.643324 -146.405 -0.643324 103.118 183.673 -146.405 183.673 515.842 GPRESSURE: 42779000 -452.677 -94.4312 -10.4801 16.0935 282.501 340.026 8.82969 380.603 257.929 PRESSAVG: 42779000 15.0215 -10.383 -17.4982 -10.383 -47.1056 11.8211 -17.4982 11.8211 -11.0829 GPRESSAVG: 42779000 15.5408 -9.83027 -14.8259 -9.75168 -46.2276 13.1723 -20.6387 14.1164 -11.8849 TIMING: 42779000 CPU: 2598.38, 0.00853132/step Wall: 2598.38, 0.00853132/step, 17.1124 hours remaining, 3814.585938 MB of memory in use. ENERGY: 42779000 1953.3482 10244.5104 6863.1766 81.5995 -67706.1194 -541.5966 0.0000 0.0000 21839.7531 -27265.3282 308.6763 -49105.0813 -27102.2418 310.9730 -12.8690 29.2510 310789.8134 -14.3890 -14.1906 LDB: ============= START OF LOAD BALANCING ============== 2601.21 LDB: ============== END OF LOAD BALANCING =============== 2601.21 LDB: =============== DONE WITH MIGRATION ================ 2601.21 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2601.55 LDB: Largest compute 130 load 0.041161 is 13.8% of average load 0.298316 LDB: Average compute 0.010255 is 3.4% of average load 0.298316 LDB: TIME 2601.55 LOAD: AVG 0.298316 MAX 0.336572 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.59 MB LDB: TIME 2601.56 LOAD: AVG 0.298316 MAX 0.336572 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3814.59 MB LDB: TIME 2601.56 LOAD: AVG 0.298316 MAX 0.31465 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3814.59 MB LDB: ============== END OF LOAD BALANCING =============== 2601.56 LDB: =============== DONE WITH MIGRATION ================ 2601.56 Info: useSync: 1 useProxySync: 0 PRESSURE: 42779500 267.759 213.64 -43.1959 213.64 231.454 -23.3019 -43.1959 -23.3019 -17.8352 GPRESSURE: 42779500 353.693 128.499 119.401 140.351 367.094 -149.042 -32.9517 -31.1994 -185.156 PRESSAVG: 42779500 2.51153 18.7881 -14.1674 18.7881 8.29011 40.787 -14.1674 40.787 6.91359 GPRESSAVG: 42779500 0.931646 21.9833 -12.7638 17.1095 5.61414 38.748 -13.0827 38.2952 6.30205 TIMING: 42779500 CPU: 2602.62, 0.00847779/step Wall: 2602.62, 0.00847779/step, 17.0039 hours remaining, 3814.585938 MB of memory in use. ENERGY: 42779500 1914.5710 10404.3034 6813.7795 70.0740 -67792.0065 -623.4063 0.0000 0.0000 21812.0849 -27400.5999 308.2852 -49212.6848 -27243.6696 309.3783 160.4591 178.5437 311222.8276 5.9051 4.2826 WRITING COORDINATES TO DCD FILE AT STEP 42780000 WRITING COORDINATES TO RESTART FILE AT STEP 42780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42780000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42780000 -152.413 246.474 -340.451 246.474 396.66 -80.749 -340.451 -80.749 -279.837 GPRESSURE: 42780000 -191.315 184.294 -264.753 201.461 592.67 -140.894 -356.409 -143.491 -306.934 PRESSAVG: 42780000 13.5992 -63.8001 -9.66263 -63.8001 2.20664 -3.16606 -9.66263 -3.16606 47.4916 GPRESSAVG: 42780000 13.3791 -65.8236 -9.74561 -62.8009 2.54826 -2.40236 -9.72953 -3.70914 47.799 TIMING: 42780000 CPU: 2606.97, 0.00869806/step Wall: 2606.97, 0.00869806/step, 17.4444 hours remaining, 3814.585938 MB of memory 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 1943.9297 10401.7593 6828.7431 78.9111 -67672.8730 -573.8250 0.0000 0.0000 21869.2896 -27124.0651 309.0937 -48993.3547 -26956.7650 310.2791 -11.8632 31.4738 311626.5294 21.0991 21.2421 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42780000 PRESSURE: 42780500 251.109 93.025 -56.6243 93.025 378.662 211.013 -56.6243 211.013 715.811 GPRESSURE: 42780500 232.888 122.569 -131.372 66.6099 298.233 197.868 40.2938 130.259 785.208 PRESSAVG: 42780500 -10.4055 37.4222 5.56245 37.4222 -47.8911 -11.2273 5.56245 -11.2273 25.7619 GPRESSAVG: 42780500 -9.55468 38.338 6.26752 36.0872 -47.5689 -11.7053 7.62525 -8.60305 25.8914 TIMING: 42780500 CPU: 2611.22, 0.0084912/step Wall: 2611.22, 0.0084912/step, 17.0284 hours remaining, 3814.585938 MB of memory in use. ENERGY: 42780500 1863.8884 10440.3468 6833.6409 84.7001 -67963.8252 -434.3762 0.0000 0.0000 21979.1933 -27196.4319 310.6471 -49175.6253 -27022.5166 311.1483 448.5274 438.7762 310795.5307 -10.8449 -10.4107 LDB: ============= START OF LOAD BALANCING ============== 2614.88 LDB: ============== END OF LOAD BALANCING =============== 2614.88 LDB: =============== DONE WITH MIGRATION ================ 2614.88 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2615.22 LDB: Largest compute 3195 load 0.040012 is 13.5% of average load 0.297338 LDB: Average compute 0.010204 is 3.4% of average load 0.297338 LDB: TIME 2615.22 LOAD: AVG 0.297338 MAX 0.322714 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.59 MB LDB: TIME 2615.22 LOAD: AVG 0.297338 MAX 0.322714 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3814.59 MB LDB: TIME 2615.22 LOAD: AVG 0.297338 MAX 0.313479 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3814.59 MB LDB: ============== END OF LOAD BALANCING =============== 2615.23 LDB: =============== DONE WITH MIGRATION ================ 2615.23 Info: useSync: 1 useProxySync: 0 PRESSURE: 42781000 176.971 78.5259 -123.994 78.5259 618.223 30.6707 -123.994 30.6707 262.168 GPRESSURE: 42781000 82.7813 37.857 -114.38 -8.26374 622.124 -93.7576 -292.196 -38.3316 477.615 PRESSAVG: 42781000 -7.90373 -18.6964 -14.1193 -18.6964 -32.9618 21.9289 -14.1193 21.9289 -52.7355 GPRESSAVG: 42781000 -7.48896 -21.6259 -14.4322 -18.1416 -33.1542 23.0263 -13.5186 21.5423 -51.5693 TIMING: 42781000 CPU: 2615.46, 0.0084804/step Wall: 2615.46, 0.0084804/step, 17.0055 hours remaining, 3814.585938 MB of memory in use. ENERGY: 42781000 1867.2250 10371.3058 6853.2478 83.0320 -68187.8500 -235.5530 0.0000 0.0000 21813.4840 -27435.1084 308.3050 -49248.5925 -27268.0293 310.1837 352.4540 394.1734 311986.9181 -31.2003 -30.7375 PRESSURE: 42781500 -30.8594 -247.118 -35.5408 -247.118 -453.751 -521.985 -35.5408 -521.985 394.672 GPRESSURE: 42781500 -104.183 -311.427 107.636 -189.318 -338.465 -304.941 -197.958 -450.618 375.85 PRESSAVG: 42781500 16.8738 -84.9726 -26.3368 -84.9726 -36.8613 -53.4938 -26.3368 -53.4938 -47.4614 GPRESSAVG: 42781500 18.7205 -84.1088 -28.397 -84.599 -36.4653 -54.2396 -25.5332 -51.8249 -47.5087 TIMING: 42781500 CPU: 2619.66, 0.00840545/step Wall: 2619.66, 0.00840545/step, 16.8541 hours remaining, 3814.585938 MB of memory in use. ENERGY: 42781500 1869.4636 10283.5072 6808.2962 69.0055 -67700.8101 -673.6606 0.0000 0.0000 21765.1971 -27579.0011 307.6225 -49344.1982 -27409.0219 309.0175 -29.9793 -22.2660 310546.0965 -22.4830 -21.7512 PRESSURE: 42782000 483.47 360.197 120.438 360.197 225.543 -118.35 120.438 -118.35 79.4342 GPRESSURE: 42782000 526.183 326.031 -103.475 337.543 137.984 148.038 -14.8304 -265.018 133.85 PRESSAVG: 42782000 26.1852 20.1339 6.38398 20.1339 27.3376 24.0252 6.38398 24.0252 1.51753 GPRESSAVG: 42782000 26.7797 21.8556 7.69661 18.4655 27.8174 24.7352 6.1256 23.2873 1.59697 TIMING: 42782000 CPU: 2623.89, 0.00845799/step Wall: 2623.89, 0.00845799/step, 16.9583 hours remaining, 3814.585938 MB of memory in use. ENERGY: 42782000 1899.6915 10449.3861 6887.1588 75.6344 -67819.3552 -538.5934 0.0000 0.0000 22023.6924 -27022.3854 311.2760 -49046.0778 -26859.9617 309.2337 262.8156 266.0059 309458.1393 18.3468 18.7313 LDB: ============= START OF LOAD BALANCING ============== 2628.39 LDB: ============== END OF LOAD BALANCING =============== 2628.39 LDB: =============== DONE WITH MIGRATION ================ 2628.39 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2628.74 LDB: Largest compute 130 load 0.040720 is 13.6% of average load 0.299849 LDB: Average compute 0.010260 is 3.4% of average load 0.299849 LDB: TIME 2628.74 LOAD: AVG 0.299849 MAX 0.331154 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.59 MB LDB: TIME 2628.74 LOAD: AVG 0.299849 MAX 0.331154 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3814.59 MB LDB: TIME 2628.74 LOAD: AVG 0.299849 MAX 0.316039 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3814.59 MB LDB: ============== END OF LOAD BALANCING =============== 2628.75 LDB: =============== DONE WITH MIGRATION ================ 2628.75 Info: useSync: 1 useProxySync: 0 PRESSURE: 42782500 361.839 51.5655 -154.947 51.5655 -3.30459 216.259 -154.947 216.259 518.561 GPRESSURE: 42782500 183.241 96.1644 -349.537 -133.29 326.774 170.999 -47.8065 367.216 515.242 PRESSAVG: 42782500 10.8853 32.477 -6.54139 32.477 2.98759 24.1591 -6.54139 24.1591 1.14024 GPRESSAVG: 42782500 9.65057 32.3336 -6.6441 32.2997 3.10773 23.9913 -4.35336 24.0908 2.06378 TIMING: 42782500 CPU: 2628.13, 0.00848765/step Wall: 2628.13, 0.00848765/step, 17.0166 hours remaining, 3814.585938 MB of memory in use. ENERGY: 42782500 1862.3143 10306.2658 6835.2749 84.8446 -68082.9837 -365.1740 0.0000 0.0000 21999.6299 -27359.8283 310.9359 -49359.4581 -27188.1521 310.5656 292.3650 341.7523 311186.4701 5.0044 4.9407 PRESSURE: 42783000 -481.596 589.78 -143.393 589.78 -231.646 83.724 -143.393 83.724 118.148 GPRESSURE: 42783000 -425.114 398.168 -288.14 505.293 -22.5996 251.174 -226.677 291.538 -84.6296 PRESSAVG: 42783000 61.1097 8.42051 18.6547 8.42051 -41.4391 -8.12157 18.6547 -8.12157 12.7525 GPRESSAVG: 42783000 63.1939 9.59016 18.5901 9.02386 -39.7983 -8.82964 19.2639 -10.7165 11.4813 TIMING: 42783000 CPU: 2632.35, 0.0084271/step Wall: 2632.35, 0.0084271/step, 16.894 hours remaining, 3814.585938 MB of memory in use. ENERGY: 42783000 1875.4092 10409.0104 6910.1784 79.8147 -67894.0363 -831.0682 0.0000 0.0000 22001.5955 -27449.0963 310.9637 -49450.6918 -27279.5415 309.3652 -198.3649 -177.4477 310318.9290 10.8077 11.6256 PRESSURE: 42783500 -381.336 -7.32083 -279.024 -7.32083 -488.824 -432.955 -279.024 -432.955 78.6622 GPRESSURE: 42783500 -363.833 -49.6617 -279.972 65.9288 -377.653 -250.092 -182.261 -403.4 55.3388 PRESSAVG: 42783500 90.905 -20.6746 7.04588 -20.6746 -56.4151 -43.8304 7.04588 -43.8304 -13.9058 GPRESSAVG: 42783500 90.7967 -20.7988 6.27075 -21.5222 -57.633 -44.8932 7.69894 -42.1596 -14.584 TIMING: 42783500 CPU: 2636.55, 0.00841675/step Wall: 2636.55, 0.00841675/step, 16.8721 hours remaining, 3814.585938 MB of memory in use. ENERGY: 42783500 1857.3919 10407.6285 6888.9944 91.6359 -67782.9916 -656.5114 0.0000 0.0000 21922.2563 -27271.5961 309.8423 -49193.8524 -27105.8493 310.6292 -263.8329 -228.7157 311170.0287 6.8614 6.1933 LDB: ============= START OF LOAD BALANCING ============== 2641.92 LDB: ============== END OF LOAD BALANCING =============== 2641.92 LDB: =============== DONE WITH MIGRATION ================ 2641.92 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2642.26 LDB: Largest compute 3195 load 0.038089 is 12.7% of average load 0.299387 LDB: Average compute 0.010268 is 3.4% of average load 0.299387 LDB: TIME 2642.27 LOAD: AVG 0.299387 MAX 0.325252 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.59 MB LDB: TIME 2642.27 LOAD: AVG 0.299387 MAX 0.325252 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3814.59 MB LDB: TIME 2642.27 LOAD: AVG 0.299387 MAX 0.315776 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3814.59 MB LDB: ============== END OF LOAD BALANCING =============== 2642.28 LDB: =============== DONE WITH MIGRATION ================ 2642.28 Info: useSync: 1 useProxySync: 0 PRESSURE: 42784000 349.829 144.2 80.201 144.2 473.918 -130.364 80.201 -130.364 -428.555 GPRESSURE: 42784000 393.201 224.133 46.4083 108.405 467.42 -187.15 165.149 -149.729 -440.15 PRESSAVG: 42784000 11.8522 -70.4426 14.4766 -70.4426 10.0111 37.4889 14.4766 37.4889 29.8226 GPRESSAVG: 42784000 10.0474 -70.353 14.9349 -70.9954 8.66504 36.7798 13.6758 36.8185 31.3795 TIMING: 42784000 CPU: 2640.82, 0.00853664/step Wall: 2640.82, 0.00853664/step, 17.1112 hours remaining, 3814.585938 MB of memory in use. ENERGY: 42784000 1888.7413 10370.2276 6881.6777 90.5908 -67804.6463 -584.1218 0.0000 0.0000 22024.9377 -27132.5931 311.2936 -49157.5307 -26953.8112 311.7656 131.7305 140.1569 309754.4317 17.2286 16.6973 PRESSURE: 42784500 249.903 -50.3153 40.1733 -50.3153 179.403 -238.158 40.1733 -238.158 -104.477 GPRESSURE: 42784500 281.052 -17.6004 -49.7681 -166.705 194.395 -283.447 30.8023 -188.614 -126.361 PRESSAVG: 42784500 3.35053 28.4729 84.6053 28.4729 -24.6361 -46.8115 84.6053 -46.8115 26.9071 GPRESSAVG: 42784500 1.92408 24.9316 86.3916 28.724 -25.9705 -46.5342 84.6239 -48.5077 26.1027 TIMING: 42784500 CPU: 2645.07, 0.00848733/step Wall: 2645.07, 0.00848733/step, 17.0112 hours remaining, 3814.585938 MB of memory in use. ENERGY: 42784500 1921.1606 10395.9023 6807.2164 77.5114 -67977.2876 -646.8567 0.0000 0.0000 22160.1404 -27262.2133 313.2045 -49422.3537 -27082.7398 310.8533 108.2765 116.3622 309460.1425 1.8738 0.6854 WRITING COORDINATES TO DCD FILE AT STEP 42785000 WRITING COORDINATES TO RESTART FILE AT STEP 42785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42785000 -554.082 -17.0702 118.126 -17.0702 241.398 -64.0499 118.126 -64.0499 -284.194 GPRESSURE: 42785000 -489.085 57.2831 231.548 -120.85 71.873 65.0914 -31.9825 -19.3003 -139.557 PRESSAVG: 42785000 -54.9518 46.7773 -9.476 46.7773 17.0182 -16.3711 -9.476 -16.3711 7.1685 GPRESSAVG: 42785000 -53.2064 45.6348 -7.03844 46.4259 15.4179 -14.7824 -9.26657 -17.0783 7.14269 TIMING: 42785000 CPU: 2649.31, 0.00849103/step Wall: 2649.31, 0.00849103/step, 17.0174 hours remaining, 3820.585938 MB of memory 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 1900.4068 10447.0435 6814.7123 99.9927 -67870.6907 -556.9839 0.0000 0.0000 21942.7270 -27222.7924 310.1317 -49165.5194 -27043.4672 311.1766 -198.9593 -185.5895 309968.5815 -10.2550 -10.2153 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42785000 PRESSURE: 42785500 56.2965 14.7802 -145.79 14.7802 291.313 -539.091 -145.79 -539.091 -429.388 GPRESSURE: 42785500 187.931 -59.3494 -132.268 -69.8553 74.3243 -275.48 12.786 -620.157 -314.156 PRESSAVG: 42785500 38.4864 -13.9664 61.6347 -13.9664 -137.045 -5.96429 61.6347 -5.96429 16.9791 GPRESSAVG: 42785500 38.4297 -14.6741 59.6338 -15.6781 -134.553 -5.8546 61.7154 -3.66541 16.7214 TIMING: 42785500 CPU: 2653.53, 0.00844471/step Wall: 2653.53, 0.00844471/step, 16.9234 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42785500 1885.0607 10282.3799 6884.8603 69.5927 -68041.1779 -519.1451 0.0000 0.0000 21936.8548 -27501.5746 310.0487 -49438.4294 -27328.3136 310.3232 -27.2594 -17.3004 309767.2092 -27.1930 -26.4672 LDB: ============= START OF LOAD BALANCING ============== 2655.5 LDB: ============== END OF LOAD BALANCING =============== 2655.5 LDB: =============== DONE WITH MIGRATION ================ 2655.51 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2655.85 LDB: Largest compute 103 load 0.038570 is 12.9% of average load 0.299646 LDB: Average compute 0.010289 is 3.4% of average load 0.299646 LDB: TIME 2655.85 LOAD: AVG 0.299646 MAX 0.332855 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.59 MB LDB: TIME 2655.85 LOAD: AVG 0.299646 MAX 0.332855 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: TIME 2655.86 LOAD: AVG 0.299646 MAX 0.316069 PROXIES: TOTAL 1113 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: ============== END OF LOAD BALANCING =============== 2655.86 LDB: =============== DONE WITH MIGRATION ================ 2655.86 Info: useSync: 1 useProxySync: 0 PRESSURE: 42786000 -362.176 -17.4236 -291.27 -17.4236 -96.5639 451.626 -291.27 451.626 -208.259 GPRESSURE: 42786000 -328.491 -14.1274 -131.457 19.7605 -95.9539 272.348 -79.0926 448.008 -147.12 PRESSAVG: 42786000 1.47944 41.6934 -67.561 41.6934 -22.3778 2.49569 -67.561 2.49569 3.57419 GPRESSAVG: 42786000 -0.400867 42.2052 -66.2596 42.0083 -23.4892 3.43437 -67.6669 1.30405 3.29413 TIMING: 42786000 CPU: 2657.78, 0.00848485/step Wall: 2657.78, 0.00848485/step, 17.0027 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42786000 1857.6065 10389.4862 6844.9730 83.4597 -67546.2302 -816.0992 0.0000 0.0000 21892.0974 -27294.7067 309.4161 -49186.8041 -27125.9634 309.2598 -222.3332 -190.5218 311225.4125 -5.7747 -6.8653 PRESSURE: 42786500 186.534 440.375 -221.163 440.375 559.368 20.3344 -221.163 20.3344 568.306 GPRESSURE: 42786500 326.153 397.329 -119.267 422.257 388.584 -84.2615 -75.9618 -53.6437 587.335 PRESSAVG: 42786500 44.4006 -10.9881 4.77461 -10.9881 -10.2931 -23.3786 4.77461 -23.3786 26.2905 GPRESSAVG: 42786500 46.4082 -11.884 5.38492 -12.5896 -9.42771 -24.6668 7.1588 -21.418 25.9941 TIMING: 42786500 CPU: 2662.01, 0.0084703/step Wall: 2662.01, 0.00847029/step, 16.9724 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42786500 1886.7661 10262.6859 6821.7253 92.1050 -67919.5475 -615.8871 0.0000 0.0000 22060.9470 -27411.2053 311.8025 -49472.1523 -27228.2244 310.3887 438.0691 434.0239 310720.7494 20.1327 20.9915 PRESSURE: 42787000 381.458 274.548 348.243 274.548 278.356 293.888 348.243 293.888 613.258 GPRESSURE: 42787000 395.136 188.097 384.728 334.728 336.934 166.037 275.226 440.633 584.222 PRESSAVG: 42787000 82.0138 -37.4171 11.9662 -37.4171 -63.1143 -62.1682 11.9662 -62.1682 28.584 GPRESSAVG: 42787000 80.6568 -37.4879 12.6634 -39.0017 -61.1774 -62.3592 9.57941 -62.175 27.7574 TIMING: 42787000 CPU: 2666.29, 0.00855738/step Wall: 2666.29, 0.00855739/step, 17.1457 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42787000 1870.0040 10369.9879 6861.4828 79.3993 -67962.1166 -552.5041 0.0000 0.0000 22080.3393 -27253.4075 312.0766 -49333.7467 -27078.1301 310.6973 424.3573 438.7639 310618.4269 15.8278 15.7456 LDB: ============= START OF LOAD BALANCING ============== 2669.12 LDB: ============== END OF LOAD BALANCING =============== 2669.12 LDB: =============== DONE WITH MIGRATION ================ 2669.12 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2669.47 LDB: Largest compute 1906 load 0.039256 is 13.1% of average load 0.299469 LDB: Average compute 0.010265 is 3.4% of average load 0.299469 LDB: TIME 2669.47 LOAD: AVG 0.299469 MAX 0.326339 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.59 MB LDB: TIME 2669.47 LOAD: AVG 0.299469 MAX 0.326339 PROXIES: TOTAL 1113 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: TIME 2669.48 LOAD: AVG 0.299469 MAX 0.315826 PROXIES: TOTAL 1113 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: ============== END OF LOAD BALANCING =============== 2669.48 LDB: =============== DONE WITH MIGRATION ================ 2669.48 Info: useSync: 1 useProxySync: 0 PRESSURE: 42787500 62.9045 -153.512 550.302 -153.512 115.543 -58.7715 550.302 -58.7715 -162.292 GPRESSURE: 42787500 67.3255 -206.92 531.163 12.8921 71.3423 -25.5601 347.184 -66.3061 -112.607 PRESSAVG: 42787500 80.0472 -58.5466 -4.89409 -58.5466 -74.2439 -5.24202 -4.89409 -5.24202 13.8631 GPRESSAVG: 42787500 80.2011 -57.4292 -5.44461 -59.1877 -73.7505 -6.0062 -5.78452 -4.98993 12.2429 TIMING: 42787500 CPU: 2670.54, 0.00849114/step Wall: 2670.54, 0.00849113/step, 17.0118 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42787500 1870.0295 10333.7406 6806.2199 89.1896 -67438.0988 -705.3383 0.0000 0.0000 21873.6284 -27170.6290 309.1550 -49044.2575 -27005.2411 310.8830 5.3852 8.6870 309716.2476 6.5555 6.2311 PRESSURE: 42788000 -391.475 -109.558 260.385 -109.558 143.315 -23.3446 260.385 -23.3446 581.155 GPRESSURE: 42788000 -213.902 -219.103 224.101 -292.749 15.2479 52.2868 278.894 43.5871 579.364 PRESSAVG: 42788000 -8.56233 -76.765 -0.271088 -76.765 -40.1951 -37.6765 -0.271088 -37.6765 8.79025 GPRESSAVG: 42788000 -10.4294 -78.9254 -2.13908 -76.5107 -41.0979 -38.5598 0.417452 -35.6573 10.2428 TIMING: 42788000 CPU: 2674.75, 0.00843552/step Wall: 2674.75, 0.00843553/step, 16.8992 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42788000 1910.9659 10417.9114 6798.5902 85.3467 -67898.7056 -561.3147 0.0000 0.0000 22178.4481 -27068.7580 313.4633 -49247.2061 -26879.1068 311.5836 110.9982 126.9036 310864.9547 -13.3224 -13.7615 PRESSURE: 42788500 376.49 309.303 352.132 309.303 395.413 -139.903 352.132 -139.903 223.397 GPRESSURE: 42788500 217.762 146.583 371.038 312.007 502.374 -147.453 333.654 -37.6585 283.765 PRESSAVG: 42788500 5.45544 -109.652 18.3892 -109.652 10.5564 -18.8985 18.3892 -18.8985 -34.7262 GPRESSAVG: 42788500 3.9646 -111.479 19.3415 -110.248 11.2454 -17.6405 16.3391 -17.3768 -36.5141 TIMING: 42788500 CPU: 2678.98, 0.00845248/step Wall: 2678.98, 0.00845248/step, 16.932 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42788500 1879.8373 10375.5592 6801.4886 76.4817 -67972.5019 -556.5835 0.0000 0.0000 21979.5099 -27416.2087 310.6515 -49395.7186 -27239.0724 310.8304 331.7666 334.6338 310699.7721 -6.2381 -7.1014 LDB: ============= START OF LOAD BALANCING ============== 2682.64 LDB: ============== END OF LOAD BALANCING =============== 2682.64 LDB: =============== DONE WITH MIGRATION ================ 2682.64 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2682.98 LDB: Largest compute 121 load 0.037731 is 12.5% of average load 0.300824 LDB: Average compute 0.010289 is 3.4% of average load 0.300824 LDB: TIME 2682.99 LOAD: AVG 0.300824 MAX 0.329189 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.59 MB LDB: TIME 2682.99 LOAD: AVG 0.300824 MAX 0.329189 PROXIES: TOTAL 1113 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: TIME 2683 LOAD: AVG 0.300824 MAX 0.317105 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: ============== END OF LOAD BALANCING =============== 2683 LDB: =============== DONE WITH MIGRATION ================ 2683 Info: useSync: 1 useProxySync: 0 PRESSURE: 42789000 -603.621 -11.7964 -47.3572 -11.7964 -513.133 -465.32 -47.3572 -465.32 -57.2012 GPRESSURE: 42789000 -404.382 107.063 -131.272 64.7957 -597.713 -417.86 9.555 -604.083 -61.4861 PRESSAVG: 42789000 57.354 -35.1792 30.7641 -35.1792 3.58857 -37.4678 30.7641 -37.4678 -14.2006 GPRESSAVG: 42789000 55.0116 -34.291 30.0745 -33.8551 4.13616 -38.473 32.2703 -40.3063 -11.609 TIMING: 42789000 CPU: 2683.22, 0.00847828/step Wall: 2683.22, 0.00847828/step, 16.9825 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42789000 1850.1499 10306.7459 6857.5514 80.8577 -67648.0988 -891.1606 0.0000 0.0000 21832.9068 -27611.0476 308.5795 -49443.9545 -27440.7063 309.8145 -391.3183 -354.5271 310977.5867 15.5807 15.8462 PRESSURE: 42789500 199.537 -216.991 -653.196 -216.991 1.27945 -376.377 -653.196 -376.377 508.948 GPRESSURE: 42789500 189.052 -11.8432 -612.591 -337.535 44.6976 -234.543 -509.918 -179.203 575.025 PRESSAVG: 42789500 35.763 -36.9483 39.5483 -36.9483 -21.3546 -29.4032 39.5483 -29.4032 -15.2679 GPRESSAVG: 42789500 37.1142 -35.1589 39.1128 -35.8849 -22.8925 -28.6897 39.722 -27.6719 -15.6348 TIMING: 42789500 CPU: 2687.44, 0.00844428/step Wall: 2687.44, 0.00844428/step, 16.9132 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42789500 1809.5155 10224.2630 6839.0412 94.2471 -67729.9126 -651.3531 0.0000 0.0000 21807.0097 -27607.1892 308.2135 -49414.1990 -27435.2304 309.6289 236.5883 269.5912 311082.3942 -0.2865 -0.4710 WRITING COORDINATES TO DCD FILE AT STEP 42790000 WRITING COORDINATES TO RESTART FILE AT STEP 42790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42790000 -19.5271 -82.574 399.102 -82.574 -1033.65 -302.363 399.102 -302.363 -150.191 GPRESSURE: 42790000 -28.1788 66.531 313.696 -66.596 -851.294 -231.448 267.196 -154.913 -242.866 PRESSAVG: 42790000 81.042 -37.9529 -11.6427 -37.9529 -55.4797 6.3633 -11.6427 6.3633 -10.703 GPRESSAVG: 42790000 79.0879 -39.9856 -11.1718 -37.7348 -56.3086 6.32876 -10.7403 7.56531 -9.26458 TIMING: 42790000 CPU: 2691.7, 0.00851679/step Wall: 2691.7, 0.00851679/step, 17.0572 hours remaining, 3820.585938 MB of memory 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 1898.8573 10236.1690 6794.7538 83.1519 -67388.8194 -819.9503 0.0000 0.0000 21958.2375 -27237.6001 310.3509 -49195.8377 -27064.4358 310.3355 -401.1221 -374.1131 311701.1771 4.9531 4.5049 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42790000 LDB: ============= START OF LOAD BALANCING ============== 2696.21 LDB: ============== END OF LOAD BALANCING =============== 2696.21 LDB: =============== DONE WITH MIGRATION ================ 2696.21 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2696.55 LDB: Largest compute 87 load 0.039442 is 13.2% of average load 0.299012 LDB: Average compute 0.010254 is 3.4% of average load 0.299012 LDB: TIME 2696.55 LOAD: AVG 0.299012 MAX 0.32583 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.59 MB LDB: TIME 2696.56 LOAD: AVG 0.299012 MAX 0.32583 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: TIME 2696.56 LOAD: AVG 0.299012 MAX 0.315032 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: ============== END OF LOAD BALANCING =============== 2696.56 LDB: =============== DONE WITH MIGRATION ================ 2696.56 Info: useSync: 1 useProxySync: 0 PRESSURE: 42790500 321.432 -144.469 -175.587 -144.469 342.1 89.6836 -175.587 89.6836 227.818 GPRESSURE: 42790500 261.59 -80.1232 -41.5827 -47.2335 410.886 11.0431 21.536 -55.7484 286.767 PRESSAVG: 42790500 29.1602 -57.6246 -3.99243 -57.6246 -69.4552 96.9065 -3.99243 96.9065 6.04032 GPRESSAVG: 42790500 27.7135 -58.5379 -4.03482 -59.9993 -68.8129 97.8439 -4.61366 96.7809 6.54834 TIMING: 42790500 CPU: 2695.95, 0.00849296/step Wall: 2695.95, 0.00849296/step, 17.0083 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42790500 1867.4991 10471.8712 6782.5009 80.5019 -67610.4375 -693.0356 0.0000 0.0000 21976.4464 -27124.6536 310.6082 -49101.1000 -26948.8337 311.4843 297.1166 319.7477 310849.9409 -11.4182 -11.5170 PRESSURE: 42791000 428.509 508.333 250.261 508.333 497.125 -91.1745 250.261 -91.1745 -42.4346 GPRESSURE: 42791000 346.963 456.599 358.346 610.937 466.602 -189.202 303.226 -95.4258 94.9814 PRESSAVG: 42791000 46.8787 -84.1563 44.7751 -84.1563 -40.2479 -51.2369 44.7751 -51.2369 -28.6438 GPRESSAVG: 42791000 46.4966 -83.7058 45.9487 -84.2579 -39.9124 -52.4923 45.2745 -50.4193 -29.9522 TIMING: 42791000 CPU: 2700.17, 0.00845082/step Wall: 2700.17, 0.00845082/step, 16.9228 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42791000 1870.7588 10319.9128 6809.2417 83.5156 -67924.1103 -527.7446 0.0000 0.0000 22043.7050 -27324.7209 311.5588 -49368.4259 -27143.6590 310.6187 294.3996 302.8487 310797.6793 -7.3377 -7.7894 PRESSURE: 42791500 -154.216 -95.1292 393.22 -95.1292 16.6129 8.71681 393.22 8.71681 -54.5075 GPRESSURE: 42791500 -131.27 -412.511 300.98 -274.702 123.904 -6.02406 296.342 -172.33 -116.192 PRESSAVG: 42791500 33.9479 -8.74652 -34.3987 -8.74652 13.2944 21.8855 -34.3987 21.8855 3.50555 GPRESSAVG: 42791500 35.1322 -11.916 -35.0332 -8.70045 12.7133 23.1807 -33.2758 21.7376 2.82395 TIMING: 42791500 CPU: 2704.4, 0.00846415/step Wall: 2704.4, 0.00846415/step, 16.9483 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42791500 1838.1490 10297.3972 6868.4207 73.6233 -67752.4963 -685.4507 0.0000 0.0000 22126.4763 -27233.8806 312.7287 -49360.3568 -27061.7381 310.8604 -64.0368 -41.1857 310663.1698 16.9159 16.8898 LDB: ============= START OF LOAD BALANCING ============== 2709.74 LDB: ============== END OF LOAD BALANCING =============== 2709.74 LDB: =============== DONE WITH MIGRATION ================ 2709.74 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2710.08 LDB: Largest compute 87 load 0.039333 is 13.1% of average load 0.299704 LDB: Average compute 0.010300 is 3.4% of average load 0.299704 LDB: TIME 2710.08 LOAD: AVG 0.299704 MAX 0.324974 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.59 MB LDB: TIME 2710.09 LOAD: AVG 0.299704 MAX 0.324974 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: TIME 2710.09 LOAD: AVG 0.299704 MAX 0.315975 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: ============== END OF LOAD BALANCING =============== 2710.09 LDB: =============== DONE WITH MIGRATION ================ 2710.09 Info: useSync: 1 useProxySync: 0 PRESSURE: 42792000 72.8045 -201.772 334.044 -201.772 -307.594 -206.655 334.044 -206.655 -180.52 GPRESSURE: 42792000 142.437 -139.758 349.88 -280.655 -60.6202 -71.7396 299.935 -267.486 -401.948 PRESSAVG: 42792000 -33.4473 20.202 31.4209 20.202 5.44678 48.3579 31.4209 48.3579 -3.85135 GPRESSAVG: 42792000 -34.5048 22.4402 30.9158 18.1512 6.08567 49.8761 32.5936 51.2137 -3.42012 TIMING: 42792000 CPU: 2708.63, 0.0084548/step Wall: 2708.63, 0.0084548/step, 16.9284 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42792000 1862.7358 10327.1495 6871.9834 82.3969 -67626.9166 -775.3357 0.0000 0.0000 21919.8083 -27338.1783 309.8077 -49257.9866 -27168.5506 310.9741 -138.4366 -106.7107 310799.8647 -10.6173 -10.6131 PRESSURE: 42792500 -14.4069 -54.9888 135.902 -54.9888 -49.3167 -165.755 135.902 -165.755 650.927 GPRESSURE: 42792500 27.1064 -10.3451 11.9287 -15.7809 47.0935 -108.825 172.727 -238.251 561.603 PRESSAVG: 42792500 -25.1358 -105.48 -41.083 -105.48 -3.86415 -16.8798 -41.083 -16.8798 -0.619688 GPRESSAVG: 42792500 -26.0353 -105.454 -39.9472 -103.527 -2.56849 -17.5582 -42.361 -16.619 -1.21517 TIMING: 42792500 CPU: 2712.85, 0.00844178/step Wall: 2712.85, 0.00844178/step, 16.9011 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42792500 1823.3968 10353.6625 6855.7076 86.5285 -67691.9077 -743.2720 0.0000 0.0000 21817.1618 -27498.7224 308.3570 -49315.8842 -27334.9835 309.9569 195.7344 211.9342 309973.3989 -9.8732 -9.9397 PRESSURE: 42793000 -327.405 -350.196 298.726 -350.196 394.849 176.62 298.726 176.62 -437.544 GPRESSURE: 42793000 -301.348 17.5372 285.898 -563.161 303.322 110.873 241.099 213.822 -382.257 PRESSAVG: 42793000 -17.5798 -72.8154 36.2665 -72.8154 73.4181 -23.0854 36.2665 -23.0854 50.8222 GPRESSAVG: 42793000 -16.4086 -71.9206 37.7382 -73.7293 71.8088 -21.952 35.693 -23.5683 50.0857 TIMING: 42793000 CPU: 2717.12, 0.00854167/step Wall: 2717.12, 0.00854167/step, 17.0999 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42793000 1883.9988 10373.0066 6855.4396 77.6248 -67991.4881 -571.8009 0.0000 0.0000 22052.6219 -27320.5973 311.6849 -49373.2192 -27149.9518 309.9389 -123.3668 -126.7612 310620.7410 35.5535 35.1620 PRESSURE: 42793500 207.491 -59.9461 327.326 -59.9461 -67.2019 -93.6126 327.326 -93.6126 -899.634 GPRESSURE: 42793500 199.813 -92.3913 347.527 48.1587 -186.841 -214.738 305.898 301.884 -751.661 PRESSAVG: 42793500 22.969 5.35659 -8.8972 5.35659 27.8246 14.7073 -8.8972 14.7073 -6.68644 GPRESSAVG: 42793500 21.2081 2.824 -7.98784 4.81644 28.6075 15.1555 -9.48384 16.8341 -5.39821 TIMING: 42793500 CPU: 2721.4, 0.00855027/step Wall: 2721.4, 0.00855027/step, 17.116 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42793500 1924.9791 10287.0078 6849.2054 86.2985 -67736.0154 -691.5756 0.0000 0.0000 22105.9059 -27174.1943 312.4380 -49280.1002 -26992.3261 310.8420 -253.1152 -246.2298 311113.4781 14.7024 14.8058 LDB: ============= START OF LOAD BALANCING ============== 2723.37 LDB: ============== END OF LOAD BALANCING =============== 2723.37 LDB: =============== DONE WITH MIGRATION ================ 2723.37 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2723.71 LDB: Largest compute 87 load 0.040595 is 13.5% of average load 0.299799 LDB: Average compute 0.010279 is 3.4% of average load 0.299799 LDB: TIME 2723.72 LOAD: AVG 0.299799 MAX 0.322566 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.59 MB LDB: TIME 2723.72 LOAD: AVG 0.299799 MAX 0.322566 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: TIME 2723.72 LOAD: AVG 0.299799 MAX 0.316016 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: ============== END OF LOAD BALANCING =============== 2723.72 LDB: =============== DONE WITH MIGRATION ================ 2723.72 Info: useSync: 1 useProxySync: 0 PRESSURE: 42794000 -346.371 265.361 -61.297 265.361 249.706 108.02 -61.297 108.02 -273.651 GPRESSURE: 42794000 -224.364 329.109 15.4063 111.01 220.102 -77.4076 -157.853 39.7607 -255.879 PRESSAVG: 42794000 50.7472 -78.9977 11.1417 -78.9977 -90.924 -34.7203 11.1417 -34.7203 -33.7992 GPRESSAVG: 42794000 50.9712 -76.2129 12.2181 -80.4799 -91.4719 -34.6291 12.0661 -37.6772 -33.4718 TIMING: 42794000 CPU: 2725.63, 0.00846668/step Wall: 2725.63, 0.00846668/step, 16.9475 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42794000 1843.2919 10332.6441 6905.9116 83.5993 -67666.4648 -638.8717 0.0000 0.0000 21714.7243 -27425.1653 306.9091 -49139.8896 -27255.1218 310.0966 -123.4384 -86.7138 310622.5494 -24.6587 -24.6575 PRESSURE: 42794500 -651.447 9.41532 484.323 9.41532 188.96 -310.216 484.323 -310.216 616.383 GPRESSURE: 42794500 -343.944 -12.8645 324.382 -95.5546 112.929 -384.789 706.582 147.187 443.392 PRESSAVG: 42794500 38.9002 -65.1363 -20.4063 -65.1363 -21.4597 -33.6908 -20.4063 -33.6908 1.31996 GPRESSAVG: 42794500 40.9748 -69.2646 -19.9186 -64.8936 -20.2758 -32.659 -20.8167 -33.5135 -0.342162 TIMING: 42794500 CPU: 2729.88, 0.00850595/step Wall: 2729.88, 0.00850595/step, 17.0249 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42794500 1881.8145 10251.4569 6856.5399 80.6362 -67945.9754 -557.7181 0.0000 0.0000 22113.5667 -27319.6793 312.5463 -49433.2460 -27149.6398 309.9151 51.2985 70.7922 311097.4277 6.2535 6.7856 WRITING COORDINATES TO DCD FILE AT STEP 42795000 WRITING COORDINATES TO RESTART FILE AT STEP 42795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42795000 -393.596 -143.123 -35.2243 -143.123 138.572 330.714 -35.2243 330.714 -361.271 GPRESSURE: 42795000 -375.694 103.597 -120.273 -101.213 179.631 307.171 -104.484 303.23 -295.023 PRESSAVG: 42795000 -7.28355 -38.8031 -10.5463 -38.8031 66.2915 -35.1794 -10.5463 -35.1794 -40.6956 GPRESSAVG: 42795000 -6.77486 -36.7559 -8.87642 -36.9215 66.7193 -36.1326 -11.9563 -35.0941 -41.324 TIMING: 42795000 CPU: 2734.18, 0.00858284/step Wall: 2734.18, 0.00858284/step, 17.1776 hours remaining, 3820.585938 MB of memory 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 1955.5674 10317.5463 6796.8402 98.0463 -67599.3534 -712.0012 0.0000 0.0000 22173.1439 -26970.2104 313.3883 -49143.3543 -26797.5111 311.0048 -205.4318 -163.6953 310758.8867 6.1041 6.2068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42795000 LDB: ============= START OF LOAD BALANCING ============== 2737 LDB: ============== END OF LOAD BALANCING =============== 2737 LDB: =============== DONE WITH MIGRATION ================ 2737 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2737.34 LDB: Largest compute 3195 load 0.040042 is 13.3% of average load 0.300137 LDB: Average compute 0.010279 is 3.4% of average load 0.300137 LDB: TIME 2737.35 LOAD: AVG 0.300137 MAX 0.33145 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.59 MB LDB: TIME 2737.35 LOAD: AVG 0.300137 MAX 0.33145 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: TIME 2737.35 LOAD: AVG 0.300137 MAX 0.316608 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: ============== END OF LOAD BALANCING =============== 2737.36 LDB: =============== DONE WITH MIGRATION ================ 2737.36 Info: useSync: 1 useProxySync: 0 PRESSURE: 42795500 123.037 -162.181 -190.804 -162.181 -252.902 -94.1338 -190.804 -94.1338 -239.528 GPRESSURE: 42795500 109.51 -57.6845 14.5223 -275.231 -110.796 14.2813 -329.583 -286.189 -296.975 PRESSAVG: 42795500 -7.23976 -32.44 -1.25078 -32.44 37.4324 9.42403 -1.25078 9.42403 -14.8947 GPRESSAVG: 42795500 -6.22205 -32.6316 -1.92744 -34.148 39.6891 10.4485 -2.35187 8.77568 -14.2588 TIMING: 42795500 CPU: 2738.43, 0.00851634/step Wall: 2738.43, 0.00851634/step, 17.0433 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42795500 1842.2155 10357.4810 6792.7786 89.7000 -67565.4781 -716.1475 0.0000 0.0000 21989.1732 -27210.2774 310.7881 -49199.4506 -27029.0213 311.5865 -123.1310 -99.4202 311713.4011 5.0993 6.4027 PRESSURE: 42796000 -128.54 167.56 -355.923 167.56 -496.532 -188.682 -355.923 -188.682 89.0263 GPRESSURE: 42796000 -285.9 195.909 -439.251 167.871 -364.774 -99.8449 -146.568 -119.842 165.576 PRESSAVG: 42796000 -31.9599 20.1967 16.9223 20.1967 16.8209 -12.684 16.9223 -12.684 0.395478 GPRESSAVG: 42796000 -33.0138 21.3267 17.2984 21.7701 18.0376 -13.0401 15.9722 -11.3549 1.29844 TIMING: 42796000 CPU: 2742.67, 0.00846116/step Wall: 2742.67, 0.00846116/step, 16.9317 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42796000 1860.7249 10252.8205 6827.7054 84.9430 -67667.4352 -663.0083 0.0000 0.0000 22176.0139 -27128.2358 313.4289 -49304.2497 -26944.3570 310.6261 -178.6819 -161.6992 311125.3266 -4.9145 -4.5592 PRESSURE: 42796500 404.163 19.7244 39.2698 19.7244 -194.069 -144.765 39.2698 -144.765 360.86 GPRESSURE: 42796500 191.455 -258.727 58.5133 48.6819 -27.2983 -20.6651 19.8104 -220.384 467.834 PRESSAVG: 42796500 -76.1743 -9.39807 -42.2902 -9.39807 90.3583 -40.7491 -42.2902 -40.7491 16.459 GPRESSAVG: 42796500 -76.6535 -9.21132 -43.0184 -9.72021 90.8583 -41.7654 -42.3927 -44.2332 16.0318 TIMING: 42796500 CPU: 2746.93, 0.008539/step Wall: 2746.93, 0.008539/step, 17.0863 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42796500 1861.0928 10346.1661 6804.3541 76.0239 -67799.5667 -691.7793 0.0000 0.0000 21885.3821 -27518.3270 309.3212 -49403.7091 -27350.2446 310.6703 190.3180 210.6634 310846.3866 10.2144 10.0789 LDB: ============= START OF LOAD BALANCING ============== 2750.62 LDB: ============== END OF LOAD BALANCING =============== 2750.62 LDB: =============== DONE WITH MIGRATION ================ 2750.62 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2750.96 LDB: Largest compute 3191 load 0.039017 is 13.1% of average load 0.298817 LDB: Average compute 0.010281 is 3.4% of average load 0.298817 LDB: TIME 2750.96 LOAD: AVG 0.298817 MAX 0.323267 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.59 MB LDB: TIME 2750.96 LOAD: AVG 0.298817 MAX 0.323267 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: TIME 2750.97 LOAD: AVG 0.298817 MAX 0.315032 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: ============== END OF LOAD BALANCING =============== 2750.97 LDB: =============== DONE WITH MIGRATION ================ 2750.97 Info: useSync: 1 useProxySync: 0 PRESSURE: 42797000 -334.67 232.256 248.49 232.256 -25.3742 -11.325 248.49 -11.325 -86.0458 GPRESSURE: 42797000 -101.893 208.864 281.593 111.568 -65.5581 -119.204 48.7688 -20.5792 -223.012 PRESSAVG: 42797000 -42.8921 -25.0372 -56.2113 -25.0372 52.2749 67.1807 -56.2113 67.1807 48.4294 GPRESSAVG: 42797000 -42.192 -26.8658 -56.8236 -24.9102 53.0616 66.1753 -55.5847 68.814 48.7132 TIMING: 42797000 CPU: 2751.2, 0.0085309/step Wall: 2751.2, 0.0085309/step, 17.0689 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42797000 1821.5938 10389.9884 6782.2977 95.6801 -67628.5295 -660.5881 0.0000 0.0000 21941.5311 -27258.0266 310.1148 -49199.5577 -27085.4009 310.3481 -148.6965 -130.1545 311862.1254 19.2707 19.8610 PRESSURE: 42797500 -102.395 22.8115 -222.299 22.8115 284.815 -32.4965 -222.299 -32.4965 958.15 GPRESSURE: 42797500 -45.4805 67.5918 -252.452 -148.239 269.955 -67.0107 -108.478 -157.93 938.866 PRESSAVG: 42797500 -84.8782 -28.3348 39.494 -28.3348 61.2642 21.6721 39.494 21.6721 -28.905 GPRESSAVG: 42797500 -81.8094 -31.2748 37.4478 -26.9401 59.2726 23.7926 41.2542 20.1377 -30.7375 TIMING: 42797500 CPU: 2755.42, 0.00844594/step Wall: 2755.42, 0.00844594/step, 16.8977 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42797500 1821.2774 10426.1073 6877.2664 88.2923 -67614.7945 -823.5710 0.0000 0.0000 22080.8224 -27144.5998 312.0835 -49225.4221 -26971.8979 310.9342 380.1898 387.7799 310901.1915 -17.5063 -17.7581 PRESSURE: 42798000 -105.54 -34.8899 -62.6502 -34.8899 -680.936 3.14625 -62.6502 3.14625 -645.02 GPRESSURE: 42798000 -196.462 5.37738 -153.013 159.315 -563.422 165.492 -230.695 -164.377 -570.066 PRESSAVG: 42798000 -38.8122 -13.436 31.3664 -13.436 25.2195 69.5898 31.3664 69.5898 -22.8138 GPRESSAVG: 42798000 -38.3455 -12.0169 32.127 -13.4547 23.8781 68.8838 27.6274 69.537 -24.9645 TIMING: 42798000 CPU: 2759.66, 0.00848393/step Wall: 2759.66, 0.00848393/step, 16.9726 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42798000 1904.9923 10378.8702 6769.5002 74.3490 -68007.2491 -514.0300 0.0000 0.0000 22072.9307 -27320.6368 311.9719 -49393.5675 -27142.0049 310.7240 -477.1657 -443.3166 312524.6334 -12.1355 -13.1440 LDB: ============= START OF LOAD BALANCING ============== 2764.21 LDB: ============== END OF LOAD BALANCING =============== 2764.21 LDB: =============== DONE WITH MIGRATION ================ 2764.21 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2764.55 LDB: Largest compute 3273 load 0.040753 is 13.6% of average load 0.299570 LDB: Average compute 0.010294 is 3.4% of average load 0.299570 LDB: TIME 2764.55 LOAD: AVG 0.29957 MAX 0.321786 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.59 MB LDB: TIME 2764.55 LOAD: AVG 0.29957 MAX 0.321786 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: TIME 2764.55 LOAD: AVG 0.29957 MAX 0.315752 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: ============== END OF LOAD BALANCING =============== 2764.56 LDB: =============== DONE WITH MIGRATION ================ 2764.56 Info: useSync: 1 useProxySync: 0 PRESSURE: 42798500 -439.818 -79.9329 15.0472 -79.9329 -602.242 50.6933 15.0472 50.6933 -771.1 GPRESSURE: 42798500 -363.101 13.1826 22.3133 -105.959 -725.505 42.1238 -27.5807 -201.936 -688.243 PRESSAVG: 42798500 -28.5094 -10.6559 -33.4504 -10.6559 31.8786 20.6317 -33.4504 20.6317 -10.0337 GPRESSAVG: 42798500 -27.3889 -9.19698 -32.2867 -12.445 31.5787 19.2644 -32.5458 21.6209 -10.8776 TIMING: 42798500 CPU: 2763.94, 0.00854841/step Wall: 2763.94, 0.00854841/step, 17.1004 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42798500 1916.9387 10351.4995 6829.4887 81.1611 -67948.4992 -722.0083 0.0000 0.0000 22018.7847 -27472.6348 311.2066 -49491.4195 -27297.9324 309.5207 -604.3867 -592.2834 310308.2087 -2.2215 -2.2293 PRESSURE: 42799000 -48.9958 184.768 -86.8599 184.768 -155.176 28.71 -86.8599 28.71 -127.689 GPRESSURE: 42799000 -76.9067 204.737 73.9643 -3.13396 -123.46 270.371 -11.4724 -20.8674 -107.262 PRESSAVG: 42799000 69.2666 -9.1742 -17.2765 -9.1742 -2.04873 6.05686 -17.2765 6.05686 -4.79618 GPRESSAVG: 42799000 67.9569 -9.99919 -19.0261 -12.452 -4.12257 8.5455 -18.0649 4.1275 -5.47406 TIMING: 42799000 CPU: 2768.17, 0.00845728/step Wall: 2768.17, 0.00845728/step, 16.9169 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42799000 1844.9644 10321.5298 6810.5438 74.6348 -67818.1949 -629.7907 0.0000 0.0000 21835.6250 -27560.6877 308.6179 -49396.3128 -27384.7241 309.6195 -110.6204 -102.5430 310671.7203 20.8072 19.4534 PRESSURE: 42799500 335.7 -81.5843 -383.081 -81.5843 463.938 14.061 -383.081 14.061 127.209 GPRESSURE: 42799500 317.204 -111.668 -169.05 -14.5643 412.66 35.5156 -401.127 -236.17 168.831 PRESSAVG: 42799500 -76.2585 -25.8279 -57.9181 -25.8279 60.3259 14.5842 -57.9181 14.5842 -8.35213 GPRESSAVG: 42799500 -74.7079 -26.0222 -57.0427 -25.4321 59.3864 14.9396 -58.2578 15.1228 -8.14117 TIMING: 42799500 CPU: 2772.38, 0.00842939/step Wall: 2772.38, 0.00842939/step, 16.8599 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42799500 1860.6586 10371.3262 6810.3109 80.1341 -67805.5994 -581.3430 0.0000 0.0000 22030.7077 -27233.8049 311.3751 -49264.5125 -27064.2955 309.0693 308.9487 299.5653 310882.5452 -8.0949 -7.8209 LDB: ============= START OF LOAD BALANCING ============== 2777.74 LDB: ============== END OF LOAD BALANCING =============== 2777.74 LDB: =============== DONE WITH MIGRATION ================ 2777.75 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2778.09 LDB: Largest compute 98 load 0.041791 is 14.0% of average load 0.299347 LDB: Average compute 0.010264 is 3.4% of average load 0.299347 LDB: TIME 2778.09 LOAD: AVG 0.299347 MAX 0.329099 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.59 MB LDB: TIME 2778.09 LOAD: AVG 0.299347 MAX 0.329099 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: TIME 2778.1 LOAD: AVG 0.299347 MAX 0.315793 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: ============== END OF LOAD BALANCING =============== 2778.1 LDB: =============== DONE WITH MIGRATION ================ 2778.1 Info: useSync: 1 useProxySync: 0 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 -663.57 235.113 -110.559 235.113 -106.827 -243.853 -110.559 -243.853 275.246 GPRESSURE: 42800000 -677.392 186.644 -255.561 344.605 -21.9875 -252.057 68.5464 -260.085 181.241 PRESSAVG: 42800000 -4.88653 -56.104 -67.8802 -56.104 57.2725 -36.3132 -67.8802 -36.3132 12.9703 GPRESSAVG: 42800000 -6.10149 -57.0071 -70.8249 -55.5071 55.024 -35.908 -67.6427 -35.4045 13.252 TIMING: 42800000 CPU: 2776.67, 0.00858084/step Wall: 2776.67, 0.00858084/step, 17.1617 hours remaining, 3820.585938 MB of memory 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 1867.0996 10319.8474 6874.5206 87.3011 -67682.3473 -708.5982 0.0000 0.0000 21980.4057 -27261.7712 310.6642 -49242.1769 -27094.5053 310.8276 -165.0503 -172.7128 310590.8161 21.7854 20.7248 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42800000 PRESSURE: 42800500 -411.516 -28.8172 -248.238 -28.8172 -783.047 132.965 -248.238 132.965 -540.921 GPRESSURE: 42800500 -649.189 111.628 -201.352 -74.4618 -612.201 36.556 -173.785 55.7761 -474.47 PRESSAVG: 42800500 -40.7779 -63.9928 -1.64474 -63.9928 11.6931 12.5073 -1.64474 12.5073 16.5289 GPRESSAVG: 42800500 -40.4309 -63.49 -0.203662 -61.6493 10.1073 13.0471 0.698835 13.9734 16.5413 TIMING: 42800500 CPU: 2780.93, 0.0085166/step Wall: 2780.93, 0.0085166/step, 17.032 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42800500 1880.8014 10298.9396 6796.3406 79.9403 -67627.1466 -708.9047 0.0000 0.0000 22030.2256 -27249.8038 311.3683 -49280.0294 -27077.2309 310.4666 -578.4945 -578.6200 310939.6239 -4.1853 -4.5941 PRESSURE: 42801000 274.284 31.7968 80.1645 31.7968 891.406 651.174 80.1645 651.174 -244.085 GPRESSURE: 42801000 350.624 -97.1927 132.621 1.34774 852.56 611.953 62.8959 664.93 -206.283 PRESSAVG: 42801000 -13.4965 -37.6185 -14.1517 -37.6185 11.3656 53.3374 -14.1517 53.3374 23.7898 GPRESSAVG: 42801000 -13.5751 -36.1872 -15.1339 -38.643 10.7188 55.5266 -14.1023 54.7396 24.5892 TIMING: 42801000 CPU: 2785.18, 0.00850119/step Wall: 2785.18, 0.00850119/step, 17 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42801000 1872.2260 10345.6553 6781.6897 79.8913 -67987.4222 -580.1143 0.0000 0.0000 22061.1358 -27426.9385 311.8052 -49488.0743 -27251.8835 310.3660 307.2020 332.3003 310022.0794 7.2196 7.2443 PRESSURE: 42801500 4.98296 -126.929 -73.577 -126.929 -56.917 185.843 -73.577 185.843 -138.397 GPRESSURE: 42801500 72.3784 3.67207 17.0735 0.921993 3.70306 269.112 1.9076 256.473 -213.79 PRESSAVG: 42801500 27.8826 -27.4932 -48.9829 -27.4932 -44.7855 62.5849 -48.9829 62.5849 -7.10312 GPRESSAVG: 42801500 28.0374 -28.504 -50.6557 -27.5104 -44.7511 62.276 -49.7795 62.3406 -6.03209 TIMING: 42801500 CPU: 2789.53, 0.00869316/step Wall: 2789.53, 0.00869316/step, 17.3827 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42801500 1853.7956 10424.4145 6797.2628 88.3218 -67920.4601 -558.5488 0.0000 0.0000 21769.2894 -27545.9248 307.6803 -49315.2142 -27375.5686 309.2809 -63.4438 -45.9028 311354.9562 -8.0020 -7.5819 LDB: ============= START OF LOAD BALANCING ============== 2791.5 LDB: ============== END OF LOAD BALANCING =============== 2791.5 LDB: =============== DONE WITH MIGRATION ================ 2791.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2791.85 LDB: Largest compute 2961 load 0.041304 is 13.8% of average load 0.298559 LDB: Average compute 0.010282 is 3.4% of average load 0.298559 LDB: TIME 2791.85 LOAD: AVG 0.298559 MAX 0.331833 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.59 MB LDB: TIME 2791.85 LOAD: AVG 0.298559 MAX 0.331833 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: TIME 2791.86 LOAD: AVG 0.298559 MAX 0.314597 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: ============== END OF LOAD BALANCING =============== 2791.86 LDB: =============== DONE WITH MIGRATION ================ 2791.86 Info: useSync: 1 useProxySync: 0 PRESSURE: 42802000 -50.8468 -239.917 -132.162 -239.917 -513.905 -98.3207 -132.162 -98.3207 -54.6059 GPRESSURE: 42802000 18.2613 58.7145 13.1362 -114.886 -511.741 -51.2034 -55.8304 262.168 -51.895 PRESSAVG: 42802000 -12.3632 33.0998 -2.12022 33.0998 19.3987 38.4979 -2.12022 38.4979 20.7421 GPRESSAVG: 42802000 -11.5718 33.8045 0.599073 33.4554 19.9594 38.1666 -2.66893 39.1948 21.1242 TIMING: 42802000 CPU: 2793.8, 0.00854343/step Wall: 2793.8, 0.00854343/step, 17.0821 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42802000 1816.4342 10262.7056 6772.5729 88.4557 -67837.9808 -707.9539 0.0000 0.0000 21902.9588 -27702.8075 309.5696 -49605.7663 -27523.0172 309.1979 -206.4525 -181.7915 311010.9683 9.2592 9.8372 PRESSURE: 42802500 168.649 8.20035 -291.827 8.20035 -14.1289 320.965 -291.827 320.965 -261.313 GPRESSURE: 42802500 200.316 11.563 -188.401 -159.51 77.5791 359.64 -310.567 166.33 -342.742 PRESSAVG: 42802500 20.8594 -71.0523 25.0407 -71.0523 -44.0067 -5.4115 25.0407 -5.4115 -1.6164 GPRESSAVG: 42802500 20.304 -70.2549 24.8955 -68.8786 -43.6047 -5.42041 26.3707 -4.62769 -1.82206 TIMING: 42802500 CPU: 2798.04, 0.00848064/step Wall: 2798.04, 0.00848064/step, 16.9554 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42802500 1813.1190 10369.7900 6763.6861 87.0367 -67871.7352 -716.9208 0.0000 0.0000 21791.6157 -27763.4085 307.9959 -49555.0242 -27598.6801 307.7038 -35.5977 -21.6159 310247.1152 -8.2545 -8.3743 PRESSURE: 42803000 -579.077 -132.85 105.294 -132.85 -122.927 -173.228 105.294 -173.228 7.0018 GPRESSURE: 42803000 -547.745 178.74 117.194 91.1989 -147.984 -338.447 -212.355 95.3704 -30.8247 PRESSAVG: 42803000 -50.3002 -32.8486 6.77156 -32.8486 -41.6973 -10.1465 6.77156 -10.1465 9.08012 GPRESSAVG: 42803000 -50.6747 -31.2633 5.36399 -30.0709 -40.7341 -10.7423 6.3781 -9.02552 6.91851 TIMING: 42803000 CPU: 2802.27, 0.00845139/step Wall: 2802.27, 0.00845139/step, 16.8957 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42803000 1891.9545 10394.9589 6804.1605 84.7358 -67924.9122 -595.8322 0.0000 0.0000 22003.8098 -27341.1248 310.9950 -49344.9346 -27166.8130 308.5244 -231.6674 -242.1848 310466.8346 -27.6391 -28.1634 LDB: ============= START OF LOAD BALANCING ============== 2805.08 LDB: ============== END OF LOAD BALANCING =============== 2805.08 LDB: =============== DONE WITH MIGRATION ================ 2805.08 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2805.42 LDB: Largest compute 2961 load 0.042426 is 14.2% of average load 0.297943 LDB: Average compute 0.010254 is 3.4% of average load 0.297943 LDB: TIME 2805.42 LOAD: AVG 0.297943 MAX 0.321256 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.59 MB LDB: TIME 2805.43 LOAD: AVG 0.297943 MAX 0.321256 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: TIME 2805.43 LOAD: AVG 0.297943 MAX 0.313917 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: ============== END OF LOAD BALANCING =============== 2805.43 LDB: =============== DONE WITH MIGRATION ================ 2805.43 Info: useSync: 1 useProxySync: 0 PRESSURE: 42803500 -67.4218 -12.0148 17.8952 -12.0148 -403.224 -51.4523 17.8952 -51.4523 -547.182 GPRESSURE: 42803500 -87.4776 -208.315 125.443 -108.359 -275.691 -20.8326 35.8973 -34.9734 -598.267 PRESSAVG: 42803500 -22.0677 -34.9707 56.3464 -34.9707 2.05328 62.9384 56.3464 62.9384 -19.2419 GPRESSAVG: 42803500 -23.6261 -34.2753 56.6564 -35.9406 3.88867 64.4865 56.6403 61.6828 -20.5411 TIMING: 42803500 CPU: 2806.51, 0.0084847/step Wall: 2806.51, 0.0084847/step, 16.9612 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42803500 1886.7923 10427.1563 6813.6399 91.3399 -67771.5925 -665.3058 0.0000 0.0000 21867.9831 -27349.9868 309.0752 -49217.9698 -27167.1432 309.6238 -339.2759 -320.4786 311673.8302 -13.0855 -13.4262 PRESSURE: 42804000 -143.353 -299.04 94.3951 -299.04 302.181 -74.5178 94.3951 -74.5178 -140.994 GPRESSURE: 42804000 140.673 -148.323 126.548 -321.98 138.457 -1.05705 -109.991 -154.968 -141.567 PRESSAVG: 42804000 -1.75536 -23.7747 23.405 -23.7747 -2.32274 24.1743 23.405 24.1743 32.6816 GPRESSAVG: 42804000 1.31308 -24.431 22.0049 -24.7182 -2.56613 21.9256 23.3698 25.9534 30.7762 TIMING: 42804000 CPU: 2810.75, 0.00848265/step Wall: 2810.75, 0.00848265/step, 16.9559 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42804000 1874.9630 10396.1863 6860.5334 88.0783 -67586.8089 -665.4253 0.0000 0.0000 22075.5349 -26956.9384 312.0087 -49032.4732 -26787.3648 311.0614 5.9447 45.8541 311625.2874 9.5345 9.8410 PRESSURE: 42804500 23.7273 -275.953 -73.5408 -275.953 201.125 207.928 -73.5408 207.928 -6.19288 GPRESSURE: 42804500 137.531 -327.304 -64.8168 -254.036 217.659 280.742 -136.116 56.111 -111.322 PRESSAVG: 42804500 -2.1165 -7.03628 53.0708 -7.03628 -0.70981 3.68036 53.0708 3.68036 9.66266 GPRESSAVG: 42804500 -3.62545 -6.05665 53.7089 -9.15689 -1.34155 0.835756 49.8183 3.44834 9.35871 TIMING: 42804500 CPU: 2814.97, 0.00844052/step Wall: 2814.97, 0.00844051/step, 16.8705 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42804500 1877.4244 10462.3439 6855.6511 83.8104 -67788.2901 -448.9356 0.0000 0.0000 22212.7723 -26745.2235 313.9484 -48957.9959 -26571.4066 311.9479 72.8863 81.2892 310496.2863 2.2788 1.4639 LDB: ============= START OF LOAD BALANCING ============== 2818.64 LDB: ============== END OF LOAD BALANCING =============== 2818.64 LDB: =============== DONE WITH MIGRATION ================ 2818.64 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2818.99 LDB: Largest compute 156 load 0.038948 is 13.0% of average load 0.298614 LDB: Average compute 0.010236 is 3.4% of average load 0.298614 LDB: TIME 2818.99 LOAD: AVG 0.298614 MAX 0.319119 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.59 MB LDB: TIME 2818.99 LOAD: AVG 0.298614 MAX 0.319119 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: TIME 2818.99 LOAD: AVG 0.298614 MAX 0.315024 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: ============== END OF LOAD BALANCING =============== 2819 LDB: =============== DONE WITH MIGRATION ================ 2819 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 42805000 71.52 170.432 -60.5034 170.432 -394.165 252.519 -60.5034 252.519 -284.497 GPRESSURE: 42805000 126.122 173.709 -42.7262 168.747 -298.185 328.375 -147.767 110.249 -409.332 PRESSAVG: 42805000 57.3274 -23.0572 -11.2258 -23.0572 -42.3801 69.5027 -11.2258 69.5027 7.53585 GPRESSAVG: 42805000 55.9659 -25.569 -9.81639 -21.1343 -39.2079 72.2716 -10.894 71.2063 7.54539 TIMING: 42805000 CPU: 2819.23, 0.00852266/step Wall: 2819.23, 0.00852267/step, 17.0335 hours remaining, 3820.585938 MB of memory 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 1887.4565 10422.0438 6838.6597 73.4604 -67632.9054 -547.4057 0.0000 0.0000 21913.5036 -27045.1871 309.7186 -48958.6907 -26874.3239 311.7448 -202.3807 -193.7985 310274.9397 7.4944 8.1011 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42805000 PRESSURE: 42805500 -322.521 -123.7 -90.6932 -123.7 -327.629 -196.946 -90.6932 -196.946 -242.38 GPRESSURE: 42805500 -350.809 -97.7408 -88.9764 -166.628 -239.588 -80.84 -16.3677 -456.405 -273.032 PRESSAVG: 42805500 38.572 -13.4347 25.7162 -13.4347 16.7511 -29.3104 25.7162 -29.3104 23.9627 GPRESSAVG: 42805500 38.9863 -13.0706 26.5356 -14.2836 16.3567 -29.8681 24.9338 -29.5982 25.4403 TIMING: 42805500 CPU: 2823.48, 0.00849178/step Wall: 2823.48, 0.00849178/step, 16.9706 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42805500 1858.4111 10370.7326 6811.9094 84.6211 -67692.5861 -628.7538 0.0000 0.0000 21943.8901 -27251.7756 310.1481 -49195.6657 -27081.0753 311.3516 -297.5099 -287.8098 311447.8378 26.4286 26.9278 PRESSURE: 42806000 -438.567 87.48 59.9397 87.48 659.503 208.658 59.9397 208.658 279.662 GPRESSURE: 42806000 -118.672 265.009 -43.4626 130.862 486.118 272.77 309.738 230.392 220.493 PRESSAVG: 42806000 -32.4482 22.4602 36.0138 22.4602 67.9301 14.9175 36.0138 14.9175 18.1989 GPRESSAVG: 42806000 -31.6856 22.0833 36.2522 22.2666 67.7824 14.9649 36.4875 16.9938 17.9429 TIMING: 42806000 CPU: 2827.71, 0.0084674/step Wall: 2827.71, 0.0084674/step, 16.9207 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42806000 1834.6849 10478.7414 6819.8909 82.8929 -67700.0510 -602.8042 0.0000 0.0000 22073.1908 -27013.4543 311.9756 -49086.6451 -26839.0702 310.9873 166.8660 195.9796 311925.8434 17.8936 18.0132 LDB: ============= START OF LOAD BALANCING ============== 2832.2 LDB: ============== END OF LOAD BALANCING =============== 2832.2 LDB: =============== DONE WITH MIGRATION ================ 2832.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2832.54 LDB: Largest compute 2961 load 0.042564 is 14.2% of average load 0.300275 LDB: Average compute 0.010256 is 3.4% of average load 0.300275 LDB: TIME 2832.55 LOAD: AVG 0.300275 MAX 0.325204 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.59 MB LDB: TIME 2832.55 LOAD: AVG 0.300275 MAX 0.325204 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: TIME 2832.55 LOAD: AVG 0.300275 MAX 0.31674 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: ============== END OF LOAD BALANCING =============== 2832.55 LDB: =============== DONE WITH MIGRATION ================ 2832.55 Info: useSync: 1 useProxySync: 0 PRESSURE: 42806500 -58.7551 129.064 -113.59 129.064 297.278 -44.0075 -113.59 -44.0075 -314.338 GPRESSURE: 42806500 -35.8425 206.443 -16.4586 -47.4855 417.698 -175.125 -34.4821 -126.542 -446.225 PRESSAVG: 42806500 -22.4995 50.0811 55.5 50.0811 27.8714 2.1991 55.5 2.1991 -13.0533 GPRESSAVG: 42806500 -23.9174 51.1132 55.5769 48.6593 28.6159 1.67038 56.6641 3.30019 -14.9767 TIMING: 42806500 CPU: 2831.95, 0.0084731/step Wall: 2831.95, 0.00847309/step, 16.9309 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42806500 1899.4686 10543.4124 6879.4760 76.1527 -67883.2315 -593.8214 0.0000 0.0000 22118.4217 -26960.1215 312.6149 -49078.5432 -26792.6978 311.7791 -25.2717 -21.4563 311249.2418 -2.5605 -3.4261 PRESSURE: 42807000 -142.672 17.3175 -60.4007 17.3175 -86.09 174.588 -60.4007 174.588 274.067 GPRESSURE: 42807000 0.253641 -22.2207 164.7 11.8025 -204.714 21.2077 2.71504 91.8309 261.169 PRESSAVG: 42807000 15.0297 -3.90419 -2.29079 -3.90419 7.02699 -44.9969 -2.29079 -44.9969 4.74437 GPRESSAVG: 42807000 14.9957 -2.82789 -2.52972 -5.67028 5.39914 -45.9115 0.0179121 -44.6054 5.82575 TIMING: 42807000 CPU: 2836.19, 0.00847778/step Wall: 2836.19, 0.00847778/step, 16.9391 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42807000 1923.1191 10423.1930 6828.0124 83.5471 -67742.9444 -610.3587 0.0000 0.0000 22204.5024 -26890.9290 313.8315 -49095.4314 -26713.7908 313.8933 15.1017 18.9030 311117.6669 8.9337 8.7402 PRESSURE: 42807500 402.289 70.2722 188.185 70.2722 -530.813 174.166 188.185 174.166 -765.802 GPRESSURE: 42807500 246.293 182.451 321.421 185.605 -408.807 268.722 307.415 193.433 -680.222 PRESSAVG: 42807500 20.9987 25.7326 -33.9304 25.7326 -12.0088 20.3686 -33.9304 20.3686 -3.05825 GPRESSAVG: 42807500 20.6409 25.2425 -33.5654 26.3904 -11.3475 21.1929 -34.9294 17.7399 -2.22707 TIMING: 42807500 CPU: 2840.45, 0.00852537/step Wall: 2840.45, 0.00852537/step, 17.033 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42807500 1859.2550 10207.4260 6839.7470 74.8503 -67696.4850 -769.8362 0.0000 0.0000 21854.8453 -27630.1976 308.8896 -49485.0428 -27455.8815 311.3433 -298.1084 -280.9121 309497.2010 1.9772 2.3555 LDB: ============= START OF LOAD BALANCING ============== 2845.81 LDB: ============== END OF LOAD BALANCING =============== 2845.81 LDB: =============== DONE WITH MIGRATION ================ 2845.81 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2846.15 LDB: Largest compute 1400 load 0.039164 is 13.1% of average load 0.299266 LDB: Average compute 0.010289 is 3.4% of average load 0.299266 LDB: TIME 2846.15 LOAD: AVG 0.299266 MAX 0.325911 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.59 MB LDB: TIME 2846.15 LOAD: AVG 0.299266 MAX 0.325911 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: TIME 2846.16 LOAD: AVG 0.299266 MAX 0.315609 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: ============== END OF LOAD BALANCING =============== 2846.16 LDB: =============== DONE WITH MIGRATION ================ 2846.16 Info: useSync: 1 useProxySync: 0 PRESSURE: 42808000 362.631 137.514 289.303 137.514 -15.1574 -361.784 289.303 -361.784 401.737 GPRESSURE: 42808000 299.08 183.166 374.203 257.12 126.128 -361.452 157.304 -391.003 417.194 PRESSAVG: 42808000 -30.9699 25.3741 43.6433 25.3741 29.4491 -13.7937 43.6433 -13.7937 -14.7843 GPRESSAVG: 42808000 -31.2123 23.216 43.3141 25.9349 27.2961 -13.4228 43.8647 -11.3871 -14.687 TIMING: 42808000 CPU: 2844.7, 0.00850444/step Wall: 2844.7, 0.00850444/step, 16.99 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42808000 1909.2000 10201.4512 6769.8160 84.6688 -67526.9252 -639.6818 0.0000 0.0000 22013.9145 -27187.5566 311.1378 -49201.4711 -27011.3197 309.5607 249.7370 280.8006 309967.1344 -5.4350 -6.2011 PRESSURE: 42808500 513.398 -157.727 -208.421 -157.727 -515.893 124.632 -208.421 124.632 359.962 GPRESSURE: 42808500 582.781 -168.3 -188.435 -180.53 -471.363 102.937 -274.222 167.752 300.814 PRESSAVG: 42808500 -7.19202 40.0952 37.1561 40.0952 55.9273 -10.6191 37.1561 -10.6191 -8.62774 GPRESSAVG: 42808500 -5.10419 40.0561 37.8197 38.3606 54.806 -9.62799 37.0215 -9.38202 -8.64748 TIMING: 42808500 CPU: 2848.91, 0.00842211/step Wall: 2848.91, 0.00842211/step, 16.8243 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42808500 1900.8274 10374.8767 6799.9049 86.1850 -67626.2680 -699.5247 0.0000 0.0000 21889.5724 -27274.4263 309.3804 -49163.9987 -27109.6487 310.8135 119.1556 137.4107 310768.1467 13.3692 13.6848 PRESSURE: 42809000 534.721 -358.335 -3.31329 -358.335 625.242 11.3433 -3.31329 11.3433 -124.578 GPRESSURE: 42809000 589.3 -292.93 192.428 -363.226 793.04 -7.63716 -74.8126 9.27556 -296.084 PRESSAVG: 42809000 -39.1231 -25.182 -60.7367 -25.182 -11.1753 12.7153 -60.7367 12.7153 -0.585762 GPRESSAVG: 42809000 -37.6421 -25.5342 -61.4057 -24.2366 -10.9872 12.931 -60.9972 13.4377 -1.55825 TIMING: 42809000 CPU: 2853.13, 0.00842859/step Wall: 2853.13, 0.00842859/step, 16.8361 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42809000 1862.0777 10285.3208 6806.9601 70.2623 -67957.9230 -625.1117 0.0000 0.0000 21960.1378 -27598.2760 310.3777 -49558.4138 -27423.8593 309.4246 345.1280 362.0853 309292.0087 -16.9614 -16.7292 PRESSURE: 42809500 -310.999 62.8932 -263.927 62.8932 -146.641 253.842 -263.927 253.842 -268.854 GPRESSURE: 42809500 -340.182 -42.1466 -284.6 -112.73 -92.0447 222.687 -445.106 149.699 -270.949 PRESSAVG: 42809500 8.05866 -51.4677 39.3009 -51.4677 -14.7183 10.0135 39.3009 10.0135 -27.5337 GPRESSAVG: 42809500 7.10711 -50.7145 39.2339 -52.0814 -16.5345 8.50544 37.3609 10.2466 -26.2098 TIMING: 42809500 CPU: 2857.38, 0.00850588/step Wall: 2857.38, 0.00850588/step, 16.9893 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42809500 1906.2801 10354.8462 6841.5142 73.6208 -67995.4524 -514.3639 0.0000 0.0000 21931.3422 -27402.2129 309.9707 -49333.5550 -27236.2006 309.1629 -242.1649 -234.3917 309688.6019 -11.3978 -11.8791 LDB: ============= START OF LOAD BALANCING ============== 2859.35 LDB: ============== END OF LOAD BALANCING =============== 2859.35 LDB: =============== DONE WITH MIGRATION ================ 2859.35 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2859.7 LDB: Largest compute 2961 load 0.039229 is 13.1% of average load 0.299236 LDB: Average compute 0.010299 is 3.4% of average load 0.299236 LDB: TIME 2859.7 LOAD: AVG 0.299236 MAX 0.323585 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.59 MB LDB: TIME 2859.7 LOAD: AVG 0.299236 MAX 0.323585 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: TIME 2859.7 LOAD: AVG 0.299236 MAX 0.315584 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: ============== END OF LOAD BALANCING =============== 2859.7 LDB: =============== DONE WITH MIGRATION ================ 2859.71 Info: useSync: 1 useProxySync: 0 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 -72.7675 -372.079 25.9593 -372.079 -14.9026 -124.573 25.9593 -124.573 111.289 GPRESSURE: 42810000 0.711611 -257.627 222.91 -207.276 -13.066 105.653 43.443 -107.028 77.5811 PRESSAVG: 42810000 2.77554 10.6155 -3.60918 10.6155 4.97231 42.6319 -3.60918 42.6319 6.23258 GPRESSAVG: 42810000 2.67845 10.4256 -2.437 10.6976 2.01264 41.7434 -3.12036 43.0035 6.42517 TIMING: 42810000 CPU: 2861.67, 0.0085775/step Wall: 2861.67, 0.0085775/step, 17.1312 hours remaining, 3820.585938 MB of memory 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 1853.9101 10269.0117 6799.0359 83.0059 -67483.2005 -924.8303 0.0000 0.0000 22082.4816 -27320.5855 312.1069 -49403.0671 -27138.1382 309.2226 7.8731 21.7422 311690.0944 4.6601 3.7054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42810000 PRESSURE: 42810500 748.306 -211.852 147.868 -211.852 900.264 -283.27 147.868 -283.27 277.659 GPRESSURE: 42810500 749.879 -293.423 86.8547 -306.883 1002.66 -237.782 -93.8461 -205.115 173.717 PRESSAVG: 42810500 40.1307 -15.6625 12.8316 -15.6625 -31.8294 57.3672 12.8316 57.3672 9.9161 GPRESSAVG: 42810500 41.6977 -13.6087 12.9854 -15.6176 -32.3221 57.9545 10.6686 59.0602 9.12475 TIMING: 42810500 CPU: 2865.91, 0.00848035/step Wall: 2865.91, 0.00848035/step, 16.936 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42810500 1861.2239 10359.8147 6860.1716 73.9993 -67985.9537 -376.3484 0.0000 0.0000 21992.8429 -27214.2497 310.8400 -49207.0926 -27037.9849 310.1959 642.0766 642.0852 310137.1843 6.0725 6.1668 PRESSURE: 42811000 -662.105 -127.145 -30.368 -127.145 375.799 177.716 -30.368 177.716 -338.687 GPRESSURE: 42811000 -498.836 -2.04803 -48.2537 -76.0376 281.209 185.732 40.2572 229.52 -327.075 PRESSAVG: 42811000 30.411 -14.6916 33.6441 -14.6916 -43.8733 33.5457 33.6441 33.5457 11.2068 GPRESSAVG: 42811000 30.9733 -16.0768 33.9903 -12.8238 -43.8548 32.4737 35.2959 31.5879 11.8783 TIMING: 42811000 CPU: 2870.13, 0.00844472/step Wall: 2870.13, 0.00844472/step, 16.8636 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42811000 1841.3297 10510.0633 6815.3162 88.3855 -67724.7012 -624.6768 0.0000 0.0000 22179.4138 -26914.8696 313.4769 -49094.2833 -26741.3958 312.2419 -208.3307 -181.5672 310874.2014 -0.7518 -0.3344 LDB: ============= START OF LOAD BALANCING ============== 2872.95 LDB: ============== END OF LOAD BALANCING =============== 2872.95 LDB: =============== DONE WITH MIGRATION ================ 2872.95 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2873.29 LDB: Largest compute 2989 load 0.041118 is 13.7% of average load 0.299130 LDB: Average compute 0.010286 is 3.4% of average load 0.299130 LDB: TIME 2873.29 LOAD: AVG 0.29913 MAX 0.325992 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.59 MB LDB: TIME 2873.29 LOAD: AVG 0.29913 MAX 0.325992 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: TIME 2873.29 LOAD: AVG 0.29913 MAX 0.315441 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: ============== END OF LOAD BALANCING =============== 2873.3 LDB: =============== DONE WITH MIGRATION ================ 2873.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42811500 235.289 -560.78 -123.607 -560.78 272.681 -325.083 -123.607 -325.083 430.855 GPRESSURE: 42811500 119.028 -542.536 3.17451 -447.395 506.519 -149.744 79.1283 -238.132 445.418 PRESSAVG: 42811500 1.77737 -2.62005 5.90561 -2.62005 18.6743 -13.9561 5.90561 -13.9561 45.7694 GPRESSAVG: 42811500 3.57603 -4.1702 4.54326 -7.04903 19.1879 -12.4499 7.40335 -15.0118 44.4342 TIMING: 42811500 CPU: 2874.37, 0.00847827/step Wall: 2874.37, 0.00847827/step, 16.9295 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42811500 1819.1322 10366.7714 6756.3416 79.0090 -67489.6176 -568.9689 0.0000 0.0000 22222.2296 -26815.1027 314.0821 -49037.3323 -26636.9285 313.1518 312.9420 356.9883 311932.4869 22.0737 22.3994 PRESSURE: 42812000 -480.131 68.9499 -105.271 68.9499 -129.889 -70.452 -105.271 -70.452 -356.111 GPRESSURE: 42812000 -501.068 95.324 -163.322 -19.023 -150.673 51.3689 -56.2507 -84.3036 -215.397 PRESSAVG: 42812000 -113.583 -49.8562 -50.6854 -49.8562 84.2268 24.1875 -50.6854 24.1875 9.78571 GPRESSAVG: 42812000 -115.361 -51.3657 -50.0523 -51.0196 83.5722 24.7517 -51.4774 23.284 10.4005 TIMING: 42812000 CPU: 2878.59, 0.00844741/step Wall: 2878.59, 0.00844741/step, 16.8667 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42812000 1891.6709 10217.4455 6852.4811 82.4412 -67103.2589 -973.5883 0.0000 0.0000 22017.8470 -27014.9616 311.1934 -49032.8086 -26842.2888 312.6376 -322.0436 -289.0459 311819.5722 -6.5235 -7.1293 PRESSURE: 42812500 256.705 -5.96686 -43.0902 -5.96686 -112.326 492.643 -43.0902 492.643 314.322 GPRESSURE: 42812500 210.604 -14.5974 3.00295 107.008 -69.0421 391.471 -57.2736 366.994 317.798 PRESSAVG: 42812500 -77.5885 -9.32682 -48.4428 -9.32682 65.5825 16.1345 -48.4428 16.1345 35.7941 GPRESSAVG: 42812500 -79.5589 -9.87896 -50.1362 -11.1739 67.7497 16.5404 -46.2036 15.1689 37.2496 TIMING: 42812500 CPU: 2882.84, 0.00848744/step Wall: 2882.84, 0.00848744/step, 16.9454 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42812500 1922.6226 10425.7716 6803.6522 83.3194 -68113.7714 -455.5522 0.0000 0.0000 21958.4255 -27375.5322 310.3535 -49333.9577 -27205.0226 310.8805 152.9004 153.1201 309673.3287 7.9293 8.4801 LDB: ============= START OF LOAD BALANCING ============== 2886.51 LDB: ============== END OF LOAD BALANCING =============== 2886.51 LDB: =============== DONE WITH MIGRATION ================ 2886.51 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2886.84 LDB: Largest compute 2961 load 0.036984 is 12.4% of average load 0.298878 LDB: Average compute 0.010302 is 3.4% of average load 0.298878 LDB: TIME 2886.84 LOAD: AVG 0.298878 MAX 0.31547 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.59 MB LDB: TIME 2886.85 LOAD: AVG 0.298878 MAX 0.31547 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: TIME 2886.85 LOAD: AVG 0.298878 MAX 0.314988 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: ============== END OF LOAD BALANCING =============== 2886.85 LDB: =============== DONE WITH MIGRATION ================ 2886.85 Info: useSync: 1 useProxySync: 0 PRESSURE: 42813000 67.3724 88.0622 431.412 88.0622 292.182 -132.865 431.412 -132.865 -246.89 GPRESSURE: 42813000 294.233 -186.359 282.319 67.085 148.961 -74.4113 447.415 -110.881 -268.901 PRESSAVG: 42813000 29.824 -72.5217 -42.7034 -72.5217 -11.3949 2.77308 -42.7034 2.77308 1.78495 GPRESSAVG: 42813000 30.0389 -75.0337 -41.7096 -72.1912 -11.6162 2.73281 -43.3179 1.281 0.481659 TIMING: 42813000 CPU: 2887.08, 0.00847624/step Wall: 2887.08, 0.00847624/step, 16.9219 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42813000 1821.9466 10306.4262 6786.4877 88.5789 -67776.5845 -705.4168 0.0000 0.0000 21994.0740 -27484.4878 310.8574 -49478.5619 -27313.5781 309.5172 37.5547 58.0975 309563.8876 6.7380 6.3015 PRESSURE: 42813500 796.119 199.511 157.389 199.511 174.762 -257.115 157.389 -257.115 -279.601 GPRESSURE: 42813500 712.622 238.994 215.262 89.0841 224.635 -236.052 47.7016 -145.542 -238.384 PRESSAVG: 42813500 -6.98167 37.259 -2.38495 37.259 -10.2387 1.77406 -2.38495 1.77406 6.73922 GPRESSAVG: 42813500 -8.57789 37.1293 -3.52319 36.4649 -8.45954 2.55208 -3.95747 2.42762 7.252 TIMING: 42813500 CPU: 2891.3, 0.00845645/step Wall: 2891.3, 0.00845645/step, 16.8812 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42813500 1826.9908 10367.8627 6869.2483 79.4631 -67659.1231 -587.6140 0.0000 0.0000 21966.6986 -27136.4735 310.4705 -49103.1721 -26962.3779 310.9179 230.4266 232.9579 309294.8475 -3.4937 -3.2618 PRESSURE: 42814000 169.193 183.983 -60.6991 183.983 -52.5104 394.428 -60.6991 394.428 167.524 GPRESSURE: 42814000 199.097 172.167 -18.002 -9.4366 10.6415 340.945 11.8364 426.084 171.472 PRESSAVG: 42814000 3.42207 -16.7423 -16.1985 -16.7423 -2.34843 40.4985 -16.1985 40.4985 13.5891 GPRESSAVG: 42814000 4.74824 -19.5743 -14.1182 -17.2454 -4.47992 41.3364 -15.6991 39.4796 13.485 TIMING: 42814000 CPU: 2895.52, 0.00843854/step Wall: 2895.52, 0.00843854/step, 16.8443 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42814000 1899.7065 10509.6761 6872.4928 83.3185 -68046.6219 -453.0111 0.0000 0.0000 21961.5738 -27172.8654 310.3980 -49134.4391 -27008.0294 311.6114 94.7357 127.0703 309750.0629 4.8876 4.5844 LDB: ============= START OF LOAD BALANCING ============== 2900.03 LDB: ============== END OF LOAD BALANCING =============== 2900.03 LDB: =============== DONE WITH MIGRATION ================ 2900.03 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2900.37 LDB: Largest compute 98 load 0.038554 is 12.9% of average load 0.299479 LDB: Average compute 0.010282 is 3.4% of average load 0.299479 LDB: TIME 2900.37 LOAD: AVG 0.299479 MAX 0.321759 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.59 MB LDB: TIME 2900.37 LOAD: AVG 0.299479 MAX 0.321759 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: TIME 2900.38 LOAD: AVG 0.299479 MAX 0.315821 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: ============== END OF LOAD BALANCING =============== 2900.38 LDB: =============== DONE WITH MIGRATION ================ 2900.38 Info: useSync: 1 useProxySync: 0 PRESSURE: 42814500 36.5447 -377.182 -290.551 -377.182 288.379 463.836 -290.551 463.836 -424.554 GPRESSURE: 42814500 52.4249 -314.205 -301.406 -353.544 155.888 546.125 -168.044 384.026 -238.757 PRESSAVG: 42814500 41.0278 -14.2136 53.0066 -14.2136 -33.7827 3.68113 53.0066 3.68113 24.9562 GPRESSAVG: 42814500 39.0929 -12.4823 52.2118 -14.1315 -35.9104 4.90449 51.6396 3.30857 24.3818 TIMING: 42814500 CPU: 2899.75, 0.0084616/step Wall: 2899.75, 0.00846161/step, 16.8891 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42814500 1895.8361 10431.7463 6828.9562 71.1304 -67803.2096 -625.2849 0.0000 0.0000 21948.9264 -27251.8991 310.2193 -49200.8255 -27077.5954 310.7334 -33.2101 -10.1482 311148.1516 10.7337 9.1881 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 -235.918 185.183 71.4124 185.183 99.2665 176.049 71.4124 176.049 577.086 GPRESSURE: 42815000 -231.995 220.471 82.679 56.202 74.4565 197.057 225.781 314.639 575.485 PRESSAVG: 42815000 90.6184 -8.26698 15.0151 -8.26698 -108.451 -20.5114 15.0151 -20.5114 42.5308 GPRESSAVG: 42815000 92.869 -8.41491 11.8874 -8.18834 -106.738 -19.4023 17.1017 -19.2776 40.4248 TIMING: 42815000 CPU: 2903.99, 0.0084724/step Wall: 2903.99, 0.0084724/step, 16.9095 hours remaining, 3820.585938 MB of memory 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 1829.4048 10413.9700 6867.4535 94.7515 -67827.5165 -580.6944 0.0000 0.0000 22188.5590 -27014.0721 313.6062 -49202.6311 -26843.8742 310.7721 146.8115 139.3152 310584.5253 8.2326 8.8521 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42815000 PRESSURE: 42815500 -240.293 329.916 177.901 329.916 -417.945 -303.917 177.901 -303.917 134.993 GPRESSURE: 42815500 -246.61 371.809 260.99 287.186 -495.739 -340.996 200.918 -306.758 287.069 PRESSAVG: 42815500 4.06229 -20.0602 52.015 -20.0602 -27.4143 -20.6424 52.015 -20.6424 -5.81802 GPRESSAVG: 42815500 1.9691 -21.3962 52.5724 -22.0429 -25.915 -22.3656 50.8261 -22.5054 -4.85685 TIMING: 42815500 CPU: 2908.2, 0.00842229/step Wall: 2908.2, 0.00842229/step, 16.8083 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42815500 1907.7817 10409.0170 6764.3840 80.4134 -67691.7976 -575.3939 0.0000 0.0000 22133.7487 -26971.8467 312.8315 -49105.5954 -26806.2957 311.6343 -174.4151 -151.7601 310332.0253 -9.7233 -9.6009 LDB: ============= START OF LOAD BALANCING ============== 2913.54 LDB: ============== END OF LOAD BALANCING =============== 2913.54 LDB: =============== DONE WITH MIGRATION ================ 2913.54 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2913.88 LDB: Largest compute 98 load 0.041543 is 13.8% of average load 0.300532 LDB: Average compute 0.010320 is 3.4% of average load 0.300532 LDB: TIME 2913.88 LOAD: AVG 0.300532 MAX 0.323339 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.59 MB LDB: TIME 2913.88 LOAD: AVG 0.300532 MAX 0.323339 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: TIME 2913.89 LOAD: AVG 0.300532 MAX 0.316884 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: ============== END OF LOAD BALANCING =============== 2913.89 LDB: =============== DONE WITH MIGRATION ================ 2913.89 Info: useSync: 1 useProxySync: 0 PRESSURE: 42816000 272.491 -232.917 -11.8973 -232.917 2.08223 -217.608 -11.8973 -217.608 330.073 GPRESSURE: 42816000 192.549 -407.804 -174.159 -115.921 74.7447 -249.794 76.5478 -322.959 378.408 PRESSAVG: 42816000 -24.145 24.2585 -10.0878 24.2585 -3.46259 -83.673 -10.0878 -83.673 17.6819 GPRESSAVG: 42816000 -21.6803 22.8013 -10.3998 26.2273 -3.87 -83.7566 -9.09622 -84.455 17.3614 TIMING: 42816000 CPU: 2912.43, 0.00845254/step Wall: 2912.43, 0.00845254/step, 16.8675 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42816000 1923.1705 10419.9802 6819.2126 81.8145 -67726.2472 -712.0991 0.0000 0.0000 22027.3719 -27166.7965 311.3280 -49194.1685 -26994.1817 311.3758 201.5487 215.2339 308825.5498 -3.3086 -2.7296 PRESSURE: 42816500 -160.609 309.547 -266.663 309.547 347.938 -218.904 -266.663 -218.904 -731.351 GPRESSURE: 42816500 -63.2078 320.018 -250.267 218.987 309.772 -162.08 -233.514 -103.769 -762.863 PRESSAVG: 42816500 45.0702 27.8588 64.7456 27.8588 -19.5458 26.7586 64.7456 26.7586 24.4197 GPRESSAVG: 42816500 45.4961 26.6627 66.4668 29.8353 -20.626 27.8326 64.976 26.7159 23.6429 TIMING: 42816500 CPU: 2916.65, 0.00843701/step Wall: 2916.65, 0.00843701/step, 16.8353 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42816500 1931.4655 10365.3638 6831.6515 80.1938 -67720.0614 -841.6012 0.0000 0.0000 21999.2090 -27353.7791 310.9300 -49352.9882 -27177.9877 310.3935 -181.3407 -172.0996 309984.2024 16.6480 16.1710 PRESSURE: 42817000 298.599 -222.53 101.329 -222.53 239.54 32.3041 101.329 32.3041 457.834 GPRESSURE: 42817000 265.137 -232.83 116.305 -237.714 178.799 -27.3679 134.859 209.241 579.057 PRESSAVG: 42817000 -46.9796 -19.2115 11.6631 -19.2115 -6.70753 -18.7202 11.6631 -18.7202 14.8843 GPRESSAVG: 42817000 -45.8225 -17.3767 10.4793 -19.2942 -7.91661 -17.9111 11.3629 -20.3031 15.2117 TIMING: 42817000 CPU: 2920.88, 0.00845909/step Wall: 2920.88, 0.0084591/step, 16.8782 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42817000 1855.3519 10357.6305 6827.5049 79.1023 -67992.0536 -481.2684 0.0000 0.0000 21883.3306 -27470.4019 309.2922 -49353.7324 -27298.8961 310.5649 331.9914 340.9978 310032.3787 -12.9343 -12.8425 PRESSURE: 42817500 -355.318 -36.8965 287.335 -36.8965 -470.606 189.794 287.335 189.794 -809.457 GPRESSURE: 42817500 -327.695 31.4982 256.978 72.771 -515.358 129.946 395.681 108.513 -782.944 PRESSAVG: 42817500 -20.1185 -27.7542 38.1214 -27.7542 34.108 29.6734 38.1214 29.6734 24.2391 GPRESSAVG: 42817500 -19.025 -28.6616 37.8207 -27.9542 34.9544 31.7788 39.703 26.7651 23.8641 TIMING: 42817500 CPU: 2925.1, 0.00845234/step Wall: 2925.1, 0.00845233/step, 16.8636 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42817500 1851.8421 10387.5003 6797.6545 80.7009 -67874.8601 -586.6633 0.0000 0.0000 22004.5992 -27339.2263 311.0061 -49343.8255 -27157.7102 309.5635 -545.1267 -541.9990 310221.3394 12.7429 13.2645 LDB: ============= START OF LOAD BALANCING ============== 2927.07 LDB: ============== END OF LOAD BALANCING =============== 2927.07 LDB: =============== DONE WITH MIGRATION ================ 2927.07 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2927.41 LDB: Largest compute 121 load 0.040337 is 13.5% of average load 0.298687 LDB: Average compute 0.010263 is 3.4% of average load 0.298687 LDB: TIME 2927.41 LOAD: AVG 0.298687 MAX 0.323409 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.59 MB LDB: TIME 2927.41 LOAD: AVG 0.298687 MAX 0.323409 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: TIME 2927.42 LOAD: AVG 0.298687 MAX 0.315021 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: ============== END OF LOAD BALANCING =============== 2927.42 LDB: =============== DONE WITH MIGRATION ================ 2927.42 Info: useSync: 1 useProxySync: 0 PRESSURE: 42818000 111.144 -38.1326 -195.142 -38.1326 -443.623 -129.421 -195.142 -129.421 -224.925 GPRESSURE: 42818000 31.1526 57.5312 -181.813 -278.778 -357.434 -139.582 224.064 -99.598 -159.222 PRESSAVG: 42818000 66.4193 -66.4725 14.8135 -66.4725 -29.5181 72.352 14.8135 72.352 6.00455 GPRESSAVG: 42818000 65.1434 -67.7388 13.8475 -66.1693 -27.3329 71.8192 13.5282 74.8372 6.92505 TIMING: 42818000 CPU: 2929.34, 0.00848292/step Wall: 2929.34, 0.00848292/step, 16.9234 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42818000 1896.6470 10413.8812 6865.0116 83.8439 -67626.2857 -716.1469 0.0000 0.0000 21995.2876 -27087.7613 310.8745 -49083.0489 -26922.0444 310.0822 -185.8013 -161.8344 310003.4944 14.3019 14.9119 PRESSURE: 42818500 496.27 197.573 54.4362 197.573 -288.205 212.136 54.4362 212.136 55.8454 GPRESSURE: 42818500 477.095 217.885 3.51497 306.912 -190.9 298.125 22.8194 76.0024 35.8034 PRESSAVG: 42818500 24.9299 -27.2405 51.1237 -27.2405 -20.3293 -0.928673 51.1237 -0.928673 -7.04326 GPRESSAVG: 42818500 27.2697 -25.669 50.2364 -26.5555 -21.4254 -1.22014 50.654 -1.18967 -8.76081 TIMING: 42818500 CPU: 2933.57, 0.00845815/step Wall: 2933.57, 0.00845815/step, 16.8728 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42818500 1893.3153 10493.1964 6822.3318 91.5247 -67730.4899 -624.6658 0.0000 0.0000 22006.5706 -27048.2169 311.0340 -49054.7875 -26877.4631 311.8421 87.9700 107.3329 310138.4996 -0.8142 -0.9722 PRESSURE: 42819000 -545.764 20.8422 -151.45 20.8422 -188.425 111.258 -151.45 111.258 -198.952 GPRESSURE: 42819000 -480.262 131.567 -304.112 102.231 -213.341 31.3172 -65.9834 58.1774 -269.281 PRESSAVG: 42819000 36.0042 -5.77691 -1.21261 -5.77691 -34.4118 -0.822726 -1.21261 -0.822725 10.579 GPRESSAVG: 42819000 35.2454 -4.35692 -1.58484 -5.63768 -34.4344 -1.02615 -0.587652 -0.873483 11.9242 TIMING: 42819000 CPU: 2937.81, 0.00848086/step Wall: 2937.81, 0.00848086/step, 16.917 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42819000 1908.3666 10395.2414 6803.6718 82.7814 -67689.1505 -833.7586 0.0000 0.0000 22000.8258 -27332.0220 310.9528 -49332.8478 -27166.6321 311.3236 -311.0472 -320.9614 310916.1790 4.0571 4.2451 LDB: ============= START OF LOAD BALANCING ============== 2940.63 LDB: ============== END OF LOAD BALANCING =============== 2940.63 LDB: =============== DONE WITH MIGRATION ================ 2940.63 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2940.97 LDB: Largest compute 121 load 0.039488 is 13.2% of average load 0.299650 LDB: Average compute 0.010301 is 3.4% of average load 0.299650 LDB: TIME 2940.97 LOAD: AVG 0.29965 MAX 0.32437 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.59 MB LDB: TIME 2940.98 LOAD: AVG 0.29965 MAX 0.32437 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: TIME 2940.98 LOAD: AVG 0.29965 MAX 0.315911 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: ============== END OF LOAD BALANCING =============== 2940.98 LDB: =============== DONE WITH MIGRATION ================ 2940.98 Info: useSync: 1 useProxySync: 0 PRESSURE: 42819500 446.913 -86.263 28.0788 -86.263 -42.0544 -36.6506 28.0788 -36.6506 67.6329 GPRESSURE: 42819500 459.551 -237.998 26.4719 -152.848 3.51267 -33.5754 -72.7957 -54.1794 33.0271 PRESSAVG: 42819500 44.9181 -54.6792 -17.9857 -54.6792 -12.0139 -38.7898 -17.9857 -38.7898 5.30085 GPRESSAVG: 42819500 43.4989 -55.1977 -15.0086 -52.2436 -12.5994 -38.068 -19.2533 -39.0093 6.0889 TIMING: 42819500 CPU: 2942.06, 0.00848928/step Wall: 2942.06, 0.00848928/step, 16.9326 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42819500 1913.7552 10412.9202 6831.6592 68.3693 -67767.8022 -557.8829 0.0000 0.0000 21770.0749 -27328.9062 307.6914 -49098.9811 -27161.7089 309.5197 157.4972 165.3637 310144.6875 12.7350 12.3295 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: 42820000 -378.532 -184.568 -155.874 -184.568 -347.663 122.377 -155.874 122.377 -290.179 GPRESSURE: 42820000 -362.76 -163.21 -91.2641 -76.3902 -383.904 231.054 -322.484 51.2487 -262.649 PRESSAVG: 42820000 23.4468 -54.6212 29.0279 -54.6212 -51.006 -65.2995 29.0279 -65.2995 25.6798 GPRESSAVG: 42820000 23.6778 -55.0412 27.6502 -53.5693 -51.4798 -65.6644 27.5166 -63.603 26.1896 TIMING: 42820000 CPU: 2946.29, 0.00846712/step Wall: 2946.29, 0.00846712/step, 16.8872 hours remaining, 3820.585938 MB of memory 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 1850.1619 10471.6257 6805.8968 89.3780 -67708.5878 -726.6181 0.0000 0.0000 22034.1140 -27184.0295 311.4233 -49218.1435 -27009.8497 309.9366 -338.7914 -336.4380 311161.6399 -0.6265 -0.5375 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42820000 PRESSURE: 42820500 -24.4619 -247.474 -114.336 -247.474 593.56 82.6802 -114.336 82.6802 534.405 GPRESSURE: 42820500 153.512 -199.84 -197.864 -187.016 515.237 3.8813 65.8709 181.377 488.43 PRESSAVG: 42820500 43.5818 -33.0308 39.7318 -33.0308 -16.6302 -0.831137 39.7318 -0.831137 10.2058 GPRESSAVG: 42820500 45.3584 -31.6868 39.6543 -33.7942 -16.439 -1.66375 40.1464 0.586201 10.3835 TIMING: 42820500 CPU: 2950.54, 0.00850201/step Wall: 2950.54, 0.00850201/step, 16.9556 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42820500 1841.4635 10476.1015 6845.5269 76.3676 -68220.8008 -410.1096 0.0000 0.0000 21945.8131 -27445.6379 310.1753 -49391.4509 -27276.8614 310.0545 367.8344 385.7262 309664.7712 12.3858 13.1009 LDB: ============= START OF LOAD BALANCING ============== 2954.2 LDB: ============== END OF LOAD BALANCING =============== 2954.2 LDB: =============== DONE WITH MIGRATION ================ 2954.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2954.54 LDB: Largest compute 3196 load 0.038853 is 13.0% of average load 0.297805 LDB: Average compute 0.010251 is 3.4% of average load 0.297805 LDB: TIME 2954.54 LOAD: AVG 0.297805 MAX 0.329185 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.59 MB LDB: TIME 2954.55 LOAD: AVG 0.297805 MAX 0.329185 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: TIME 2954.55 LOAD: AVG 0.297805 MAX 0.313624 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: ============== END OF LOAD BALANCING =============== 2954.55 LDB: =============== DONE WITH MIGRATION ================ 2954.55 Info: useSync: 1 useProxySync: 0 PRESSURE: 42821000 -741.389 -219.082 104.438 -219.082 -349.741 -166.247 104.438 -166.247 -226.853 GPRESSURE: 42821000 -598.843 55.1343 315.898 -25.0286 -385.017 -95.0781 216.977 -126.276 -277.379 PRESSAVG: 42821000 53.6521 -18.0074 34.3226 -18.0074 -43.8944 -35.4057 34.3226 -35.4057 2.84469 GPRESSAVG: 42821000 55.3073 -17.2755 33.4677 -18.0127 -42.5348 -34.6212 34.1486 -35.2158 1.44151 TIMING: 42821000 CPU: 2954.77, 0.00846619/step Wall: 2954.77, 0.0084662/step, 16.883 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42821000 1831.2740 10441.1820 6789.7561 86.3971 -67760.5539 -629.8848 0.0000 0.0000 21732.8246 -27509.0049 307.1650 -49241.8295 -27346.9721 308.5548 -439.3276 -420.4129 311537.0936 4.2008 4.7380 PRESSURE: 42821500 -381.85 123.452 97.3763 123.452 -491 -205.059 97.3763 -205.059 -148.99 GPRESSURE: 42821500 -281.664 299.958 148.08 170.373 -501.161 80.8663 173.788 -81.3254 -181.449 PRESSAVG: 42821500 12.1741 4.30109 -19.8771 4.30109 -69.9514 -46.1299 -19.8771 -46.1299 -15.2807 GPRESSAVG: 42821500 13.2912 5.3717 -19.9367 3.19952 -71.7202 -47.3774 -21.3564 -44.8505 -14.9839 TIMING: 42821500 CPU: 2958.96, 0.00836714/step Wall: 2958.96, 0.00836714/step, 16.6843 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42821500 1879.0270 10418.6464 6780.9775 88.6092 -67599.1901 -517.1455 0.0000 0.0000 21716.6409 -27232.4344 306.9362 -48949.0754 -27071.9296 309.8630 -340.6131 -321.4245 311216.3615 -24.3526 -24.4710 PRESSURE: 42822000 347.23 -121.403 -367.036 -121.403 -161.964 -122.231 -367.036 -122.231 -321.367 GPRESSURE: 42822000 432.53 -59.5076 -334.466 -315.938 -320.444 -25.6534 -348.313 -117.625 -220.053 PRESSAVG: 42822000 59.3115 6.57712 -92.5009 6.57712 -19.9256 37.3931 -92.5009 37.3931 20.2346 GPRESSAVG: 42822000 58.3531 4.04852 -93.1521 6.40924 -19.4038 36.4187 -93.5416 37.7782 18.9766 TIMING: 42822000 CPU: 2963.17, 0.00842906/step Wall: 2963.17, 0.00842906/step, 16.8066 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42822000 1867.7693 10457.0773 6790.3932 103.3757 -67616.4342 -604.5864 0.0000 0.0000 21792.9546 -27209.4506 308.0148 -49002.4051 -27039.8002 310.9195 -45.3673 -35.9891 311227.1102 19.8735 19.3086 LDB: ============= START OF LOAD BALANCING ============== 2967.66 LDB: ============== END OF LOAD BALANCING =============== 2967.66 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2967.66 LDB: ============= START OF LOAD BALANCING ============== 2968 LDB: Largest compute 130 load 0.038711 is 13.0% of average load 0.298857 LDB: Average compute 0.010274 is 3.4% of average load 0.298857 LDB: TIME 2968 LOAD: AVG 0.298857 MAX 0.321148 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.59 MB LDB: TIME 2968.01 LOAD: AVG 0.298857 MAX 0.321148 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: TIME 2968.01 LOAD: AVG 0.298857 MAX 0.315013 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: ============== END OF LOAD BALANCING =============== 2968.01 LDB: =============== DONE WITH MIGRATION ================ 2968.01 Info: useSync: 1 useProxySync: 0 PRESSURE: 42822500 108.36 -32.3445 -181.377 -32.3445 444.221 214.745 -181.377 214.745 991.599 GPRESSURE: 42822500 301.681 -128.209 -179.169 245.816 341.514 323.275 -56.3467 321.142 960.089 PRESSAVG: 42822500 71.2951 2.22029 -37.5993 2.22029 -66.9316 -24.8938 -37.5993 -24.8938 11.878 GPRESSAVG: 42822500 74.3577 -0.599234 -39.6773 4.65532 -66.4134 -26.1848 -38.3939 -23.1262 11.109 TIMING: 42822500 CPU: 2967.4, 0.00844807/step Wall: 2967.4, 0.00844807/step, 16.8433 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42822500 1879.3779 10289.4169 6805.1072 82.6968 -67932.4844 -497.0930 0.0000 0.0000 21831.5181 -27541.4604 308.5599 -49372.9786 -27375.5177 310.4513 514.7265 534.4280 310290.6279 5.4138 6.3511 PRESSURE: 42823000 402.63 -180.056 17.1841 -180.056 202.709 -228.746 17.1841 -228.746 -599.541 GPRESSURE: 42823000 394.242 -75.2119 130.83 106.06 277.177 -13.1204 -140.011 -397.071 -500.076 PRESSAVG: 42823000 52.5655 -41.0793 16.1691 -41.0793 -35.5959 -68.5646 16.1691 -68.5646 15.0833 GPRESSAVG: 42823000 52.0764 -39.2696 18.3447 -41.2208 -33.0841 -69.3324 15.3211 -68.1569 15.9797 TIMING: 42823000 CPU: 2971.61, 0.00842612/step Wall: 2971.61, 0.00842612/step, 16.7984 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42823000 1909.7074 10366.5458 6835.3339 73.9402 -68071.0831 -526.1030 0.0000 0.0000 21795.3532 -27616.3056 308.0487 -49411.6588 -27451.4426 308.9334 1.9327 57.1146 309109.8533 10.6843 11.6573 PRESSURE: 42823500 107.166 -213.471 -34.6936 -213.471 207.263 -180.18 -34.6936 -180.18 -670.057 GPRESSURE: 42823500 78.7652 49.4467 -180.163 -312.095 266.183 -31.6619 23.3156 80.4942 -650.964 PRESSAVG: 42823500 36.9873 -92.6445 -70.5095 -92.6445 -18.767 19.3785 -70.5095 19.3785 17.9811 GPRESSAVG: 42823500 35.9867 -94.5809 -69.8434 -91.4285 -18.2778 20.1889 -70.9432 19.3131 16.6428 TIMING: 42823500 CPU: 2975.85, 0.0084812/step Wall: 2975.85, 0.0084812/step, 16.907 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42823500 1868.3317 10250.5111 6812.3215 84.4810 -67820.8653 -632.3912 0.0000 0.0000 22125.8361 -27311.7750 312.7197 -49437.6111 -27135.7905 310.5848 -118.5431 -102.0055 310264.7834 12.0671 11.4506 LDB: ============= START OF LOAD BALANCING ============== 2981.18 LDB: ============== END OF LOAD BALANCING =============== 2981.18 LDB: =============== DONE WITH MIGRATION ================ 2981.18 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2981.52 LDB: Largest compute 87 load 0.039248 is 13.1% of average load 0.298798 LDB: Average compute 0.010281 is 3.4% of average load 0.298798 LDB: TIME 2981.53 LOAD: AVG 0.298798 MAX 0.327009 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.59 MB LDB: TIME 2981.53 LOAD: AVG 0.298798 MAX 0.327009 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: TIME 2981.53 LOAD: AVG 0.298798 MAX 0.315203 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: ============== END OF LOAD BALANCING =============== 2981.53 LDB: =============== DONE WITH MIGRATION ================ 2981.54 Info: useSync: 1 useProxySync: 0 PRESSURE: 42824000 66.5728 227.338 -8.8609 227.338 221.651 96.0569 -8.8609 96.0569 107.903 GPRESSURE: 42824000 167.182 384.861 150.173 283.364 173.595 22.7331 -116.868 165.697 130.31 PRESSAVG: 42824000 80.2008 23.2252 -36.4257 23.2252 -31.8144 66.2527 -36.4257 66.2527 29.83 GPRESSAVG: 42824000 81.3232 22.9707 -38.0476 22.2354 -34.256 65.4495 -38.7186 65.5586 29.5461 TIMING: 42824000 CPU: 2980.07, 0.0084389/step Wall: 2980.07, 0.0084389/step, 16.8215 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42824000 1845.4487 10374.4149 6785.0711 87.5190 -67795.2975 -635.6046 0.0000 0.0000 21996.9766 -27341.4718 310.8984 -49338.4484 -27165.4628 309.8882 132.0423 157.0289 310046.3613 26.0721 25.5378 PRESSURE: 42824500 -26.9815 -30.7364 -390.4 -30.7364 -235.618 181.934 -390.4 181.934 127.039 GPRESSURE: 42824500 -103.683 55.1482 -350.259 3.19365 -190.172 152.191 -268.906 242.116 158.219 PRESSAVG: 42824500 12.0411 30.4614 -22.3287 30.4614 39.5952 68.7346 -22.3287 68.7346 -1.70076 GPRESSAVG: 42824500 9.76685 31.5758 -23.83 29.8356 39.7016 66.4703 -22.6633 67.7955 -2.70441 TIMING: 42824500 CPU: 2984.28, 0.00841941/step Wall: 2984.28, 0.00841941/step, 16.7815 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42824500 1922.5781 10205.8069 6804.8979 68.6281 -67857.4123 -599.7274 0.0000 0.0000 21995.0249 -27460.2038 310.8708 -49455.2287 -27287.3207 309.9334 -45.1868 -45.2119 309951.2513 16.6452 15.5880 PRESSURE: 42825000 68.5905 -234.538 351.209 -234.538 125.769 -76.5607 351.209 -76.5607 -27.1198 GPRESSURE: 42825000 276.887 -269.654 429.815 -126.039 4.76555 -72.6554 43.4825 -156.686 -10.8337 PRESSAVG: 42825000 2.97761 -49.1718 25.8928 -49.1718 9.18526 70.2961 25.8928 70.2961 11.1963 GPRESSAVG: 42825000 3.15258 -49.0391 28.2917 -52.1777 9.68397 70.5646 23.8032 69.2951 9.41272 TIMING: 42825000 CPU: 2988.48, 0.00840129/step Wall: 2988.48, 0.00840129/step, 16.7442 hours remaining, 3820.585938 MB of memory 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 1863.5543 10339.6717 6863.0361 81.4832 -67942.1251 -578.9089 0.0000 0.0000 21874.5975 -27498.6911 309.1687 -49373.2887 -27334.3442 309.3216 55.7467 90.2731 309711.1358 7.7864 7.4164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42825000 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: 42825500 32.928 -291.895 257.02 -291.895 64.0608 60.3022 257.02 60.3022 349.332 GPRESSURE: 42825500 -59.5212 -284.424 187.753 -309.658 55.5749 124.097 207.169 227.285 450.345 PRESSAVG: 42825500 37.5554 -53.0271 48.3385 -53.0271 14.0917 35.5009 48.3385 35.5009 -23.3182 GPRESSAVG: 42825500 37.229 -52.703 45.1043 -54.8087 12.4881 35.1758 50.7334 37.2059 -21.4258 TIMING: 42825500 CPU: 2992.8, 0.00864523/step Wall: 2992.8, 0.00864523/step, 17.2292 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42825500 1865.8080 10450.1945 6853.7075 84.1595 -67939.9278 -587.1560 0.0000 0.0000 21877.6556 -27395.5586 309.2120 -49273.2142 -27229.2601 310.7200 148.7736 148.7996 310080.6000 9.4430 9.4304 LDB: ============= START OF LOAD BALANCING ============== 2994.77 LDB: ============== END OF LOAD BALANCING =============== 2994.77 LDB: =============== DONE WITH MIGRATION ================ 2994.77 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2995.12 LDB: Largest compute 1136 load 0.038584 is 12.9% of average load 0.299850 LDB: Average compute 0.010273 is 3.4% of average load 0.299850 LDB: TIME 2995.12 LOAD: AVG 0.29985 MAX 0.321797 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.59 MB LDB: TIME 2995.12 LOAD: AVG 0.29985 MAX 0.321797 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: TIME 2995.12 LOAD: AVG 0.29985 MAX 0.316019 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: ============== END OF LOAD BALANCING =============== 2995.12 LDB: =============== DONE WITH MIGRATION ================ 2995.13 Info: useSync: 1 useProxySync: 0 PRESSURE: 42826000 458.366 -137.332 343.666 -137.332 6.8064 157.601 343.666 157.601 96.0741 GPRESSURE: 42826000 408.948 28.0287 148.812 -45.5416 193.123 141.76 373.258 135.133 11.1417 PRESSAVG: 42826000 7.8426 -3.25946 -40.069 -3.25946 6.478 1.25799 -40.069 1.25799 4.56186 GPRESSAVG: 42826000 7.73117 -3.01835 -39.5936 -1.07654 4.86362 -0.287574 -40.1472 1.82162 3.96846 TIMING: 42826000 CPU: 2997.02, 0.00842392/step Wall: 2997.02, 0.00842392/step, 16.787 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42826000 1832.1656 10526.3756 6845.2136 81.2098 -67731.3348 -677.3390 0.0000 0.0000 21801.2915 -27322.4177 308.1326 -49123.7092 -27149.4563 310.7483 187.0821 204.4041 310639.6972 6.2942 5.5211 PRESSURE: 42826500 -653.475 -66.1569 483.96 -66.1569 -752.08 237.082 483.96 237.082 -399.303 GPRESSURE: 42826500 -499.118 49.1626 516.039 -24.756 -685.429 159.457 596.213 155.047 -600.47 PRESSAVG: 42826500 -3.25354 -33.0117 86.7146 -33.0117 23.2961 11.3207 86.7146 11.3207 -47.5389 GPRESSAVG: 42826500 -1.48475 -33.4109 88.6889 -31.6735 21.102 12.3433 85.9135 10.6329 -46.7683 TIMING: 42826500 CPU: 3001.22, 0.00841379/step Wall: 3001.22, 0.00841379/step, 16.7656 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42826500 1891.2567 10432.8049 6845.1354 90.0135 -67541.4530 -828.5917 0.0000 0.0000 21894.8277 -27216.0065 309.4547 -49110.8342 -27044.0944 311.2447 -601.6192 -595.0056 311722.1680 -9.1654 -9.0504 PRESSURE: 42827000 112.676 -128.368 -328.797 -128.368 -451.218 -13.5473 -328.797 -13.5473 -196.897 GPRESSURE: 42827000 114.882 -6.97249 -344.249 -181.721 -512.274 69.394 -139.504 21.0221 -104.606 PRESSAVG: 42827000 24.2954 73.1568 43.5618 73.1568 -32.1753 17.066 43.5618 17.066 -28.486 GPRESSAVG: 42827000 22.0444 74.6753 44.5481 73.7896 -33.252 16.0577 43.5511 18.2058 -27.1906 TIMING: 42827000 CPU: 3005.43, 0.00841572/step Wall: 3005.43, 0.00841572/step, 16.7683 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42827000 1825.9617 10276.5129 6867.2257 74.5473 -67571.5920 -799.9855 0.0000 0.0000 21876.8237 -27450.5061 309.2002 -49327.3299 -27282.0652 309.8195 -178.4797 -167.3328 311648.2308 -12.1219 -12.7994 LDB: ============= START OF LOAD BALANCING ============== 3008.24 LDB: ============== END OF LOAD BALANCING =============== 3008.24 LDB: =============== DONE WITH MIGRATION ================ 3008.24 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3008.58 LDB: Largest compute 2926 load 0.039586 is 13.2% of average load 0.300249 LDB: Average compute 0.010263 is 3.4% of average load 0.300249 LDB: TIME 3008.58 LOAD: AVG 0.300249 MAX 0.32636 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.59 MB LDB: TIME 3008.59 LOAD: AVG 0.300249 MAX 0.32636 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: TIME 3008.59 LOAD: AVG 0.300249 MAX 0.316713 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: ============== END OF LOAD BALANCING =============== 3008.59 LDB: =============== DONE WITH MIGRATION ================ 3008.59 Info: useSync: 1 useProxySync: 0 PRESSURE: 42827500 -99.0908 51.5837 54.5767 51.5837 114.696 167.265 54.5767 167.265 -6.5344 GPRESSURE: 42827500 61.5429 41.7876 -220.042 184.876 103.759 15.7108 -194.895 296.235 -90.2472 PRESSAVG: 42827500 83.9357 7.75063 30.311 7.75063 -118.872 24.8994 30.311 24.8994 22.2088 GPRESSAVG: 42827500 82.3226 6.34121 31.0058 8.09382 -117.246 24.1355 30.5014 24.3067 21.3486 TIMING: 42827500 CPU: 3009.66, 0.00845449/step Wall: 3009.66, 0.00845449/step, 16.8444 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42827500 1818.0205 10254.7306 6840.1140 81.3406 -67756.0448 -796.4947 0.0000 0.0000 21868.1627 -27690.1711 309.0778 -49558.3338 -27520.4745 308.5315 3.0236 25.0184 310634.3499 -4.2424 -4.5248 PRESSURE: 42828000 -136.176 -178.844 -16.3095 -178.844 -348.142 -181.476 -16.3095 -181.476 -107.581 GPRESSURE: 42828000 -190.012 -32.6393 -70.3923 -203.001 -386.362 -86.5725 24.0962 -190.259 97.3779 PRESSAVG: 42828000 -4.98147 -20.8851 24.838 -20.8851 -61.8268 -21.8374 24.838 -21.8374 14.6431 GPRESSAVG: 42828000 -2.91987 -19.2286 24.9268 -21.7858 -62.0235 -21.5329 23.8818 -20.9344 15.5224 TIMING: 42828000 CPU: 3013.89, 0.0084697/step Wall: 3013.89, 0.0084697/step, 16.8735 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42828000 1864.8866 10150.3360 6900.6049 84.8120 -67363.2507 -818.7242 0.0000 0.0000 21856.2586 -27325.0769 308.9095 -49181.3354 -27156.5663 308.7848 -197.2998 -159.6652 311117.7527 -17.3884 -16.4737 PRESSURE: 42828500 -304.998 -103.738 260.138 -103.738 -61.1398 119.323 260.138 119.323 -30.9366 GPRESSURE: 42828500 -270.088 57.064 330.265 -20.1341 -69.5833 204.048 128.189 28.5458 -42.2329 PRESSAVG: 42828500 63.0518 7.53388 49.8008 7.53388 -83.65 -9.52995 49.8008 -9.52995 8.57321 GPRESSAVG: 42828500 62.4566 6.53573 51.1841 6.14685 -82.1506 -11.405 49.9233 -10.2858 9.14336 TIMING: 42828500 CPU: 3018.14, 0.00849249/step Wall: 3018.14, 0.00849249/step, 16.9177 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42828500 1895.2319 10354.1982 6854.9117 84.5495 -67642.3867 -672.9838 0.0000 0.0000 21758.0438 -27368.4353 307.5214 -49126.4791 -27198.0632 310.2338 -132.3580 -127.3014 311178.9879 -4.0083 -3.5169 LDB: ============= START OF LOAD BALANCING ============== 3021.81 LDB: ============== END OF LOAD BALANCING =============== 3021.81 LDB: =============== DONE WITH MIGRATION ================ 3021.81 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3022.15 LDB: Largest compute 3009 load 0.040570 is 13.6% of average load 0.298715 LDB: Average compute 0.010256 is 3.4% of average load 0.298715 LDB: TIME 3022.15 LOAD: AVG 0.298715 MAX 0.323384 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.59 MB LDB: TIME 3022.15 LOAD: AVG 0.298715 MAX 0.323384 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: TIME 3022.16 LOAD: AVG 0.298715 MAX 0.314881 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: ============== END OF LOAD BALANCING =============== 3022.16 LDB: =============== DONE WITH MIGRATION ================ 3022.16 Info: useSync: 1 useProxySync: 0 PRESSURE: 42829000 58.2044 -53.1017 -199.95 -53.1017 -22.1928 343.316 -199.95 343.316 -116.497 GPRESSURE: 42829000 -119.565 -140.678 -156.87 -152.073 70.9374 187.79 -351.941 330.54 -41.0454 PRESSAVG: 42829000 74.8752 15.3202 -0.593787 15.3202 -77.4692 53.0645 -0.593787 53.0645 6.2318 GPRESSAVG: 42829000 74.633 15.6694 1.37293 13.6749 -78.5707 53.7588 1.82992 53.4252 4.30936 TIMING: 42829000 CPU: 3022.4, 0.00851477/step Wall: 3022.4, 0.00851477/step, 16.961 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42829000 1859.5840 10291.7594 6860.3401 81.3585 -67924.9550 -476.8187 0.0000 0.0000 21979.1060 -27329.6257 310.6458 -49308.7317 -27155.4334 310.1014 -26.8286 -29.8910 310902.4578 1.2126 0.1239 PRESSURE: 42829500 -377.476 -319.294 62.9585 -319.294 315.761 24.7036 62.9585 24.7036 -321.117 GPRESSURE: 42829500 -215.993 -348.906 28.8489 -289.576 249.641 -7.19842 -139.155 107.23 -352.852 PRESSAVG: 42829500 25.3403 30.9094 10.6351 30.9094 -11.6631 -23.3769 10.6351 -23.3769 -1.32161 GPRESSAVG: 42829500 27.0248 32.4563 9.68849 30.898 -11.2882 -23.341 10.6659 -27.1672 -0.737127 TIMING: 42829500 CPU: 3026.61, 0.00842534/step Wall: 3026.61, 0.00842534/step, 16.7816 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42829500 1942.2937 10220.2113 6865.5418 67.5441 -68151.7057 -456.5520 0.0000 0.0000 21825.6666 -27687.0003 308.4772 -49512.6669 -27515.2745 309.4839 -127.6108 -106.4011 312580.1074 4.1185 4.9998 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 743.902 297.586 -130.813 297.586 638.462 60.7733 -130.813 60.7733 210.256 GPRESSURE: 42830000 700.122 14.0611 -3.75535 430.458 636.174 -77.3105 81.6604 43.1278 368.457 PRESSAVG: 42830000 72.2335 -29.3126 21.8196 -29.3126 -28.8352 -29.5308 21.8196 -29.5308 16.9094 GPRESSAVG: 42830000 71.6814 -29.6339 21.0138 -30.3518 -29.7674 -30.2796 21.3316 -30.9219 17.9708 TIMING: 42830000 CPU: 3030.84, 0.00846376/step Wall: 3030.84, 0.00846376/step, 16.857 hours remaining, 3820.585938 MB of memory 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 1803.2813 10252.5888 6850.2891 79.4500 -68179.0274 -304.6883 0.0000 0.0000 21794.1460 -27703.9606 308.0317 -49498.1066 -27525.0000 307.7586 530.8734 568.2511 310789.4437 20.1026 19.9616 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42830000 LDB: ============= START OF LOAD BALANCING ============== 3035.36 LDB: ============== END OF LOAD BALANCING =============== 3035.36 LDB: =============== DONE WITH MIGRATION ================ 3035.36 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3035.71 LDB: Largest compute 2926 load 0.039300 is 13.1% of average load 0.298977 LDB: Average compute 0.010271 is 3.4% of average load 0.298977 LDB: TIME 3035.71 LOAD: AVG 0.298977 MAX 0.32555 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.59 MB LDB: TIME 3035.71 LOAD: AVG 0.298977 MAX 0.32555 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: TIME 3035.72 LOAD: AVG 0.298977 MAX 0.315275 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: ============== END OF LOAD BALANCING =============== 3035.72 LDB: =============== DONE WITH MIGRATION ================ 3035.72 Info: useSync: 1 useProxySync: 0 PRESSURE: 42830500 -243.116 -144.788 -279.424 -144.788 392.063 53.3003 -279.424 53.3003 90.1834 GPRESSURE: 42830500 -254.709 -4.4335 -399.727 148.692 463.365 29.8629 -284.997 20.2815 113.758 PRESSAVG: 42830500 64.1428 -2.07574 -21.8481 -2.07574 -20.1983 6.18604 -21.8481 6.18604 13.381 GPRESSAVG: 42830500 64.8935 -0.0905869 -23.3623 -1.39629 -21.3501 6.83603 -23.5997 6.93576 13.725 TIMING: 42830500 CPU: 3035.1, 0.00852807/step Wall: 3035.1, 0.00852807/step, 16.9839 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42830500 1898.6985 10404.9259 6810.9408 73.4101 -67992.6548 -572.3020 0.0000 0.0000 21746.5284 -27630.4530 307.3586 -49376.9814 -27454.4562 308.9617 79.7102 107.4715 310725.2009 19.1085 19.0895 PRESSURE: 42831000 -50.6752 345.025 -155.613 345.025 394.231 9.14577 -155.613 9.14577 64.0884 GPRESSURE: 42831000 91.1066 226.962 -196.4 619.758 292.658 92.0521 -71.0792 112.324 76.8974 PRESSAVG: 42831000 -0.973051 44.3366 -62.7221 44.3366 -36.714 -36.0539 -62.7221 -36.0539 -34.0114 GPRESSAVG: 42831000 -1.45062 44.2492 -61.3897 45.2315 -35.9935 -34.9896 -63.4448 -36.8418 -35.295 TIMING: 42831000 CPU: 3039.32, 0.00843956/step Wall: 3039.32, 0.00843956/step, 16.8064 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42831000 1903.2033 10331.2078 6844.0144 81.9853 -68042.4979 -571.1037 0.0000 0.0000 21987.6067 -27465.5840 310.7660 -49453.1907 -27292.5857 309.3873 135.8815 153.5539 310657.8124 -23.8995 -24.2464 PRESSURE: 42831500 232.953 262.591 -194.898 262.591 219.804 513.34 -194.898 513.34 -547.41 GPRESSURE: 42831500 204.96 275.101 -15.3704 163.502 190.207 523.252 -229.812 125.753 -394.446 PRESSAVG: 42831500 -17.6275 -0.64515 -5.82257 -0.64515 27.4598 -6.1904 -5.82257 -6.1904 -24.2686 GPRESSAVG: 42831500 -17.0788 -1.70427 -6.01748 -3.31627 26.7823 -6.36181 -6.94911 -6.24664 -25.8445 TIMING: 42831500 CPU: 3043.53, 0.008413/step Wall: 3043.53, 0.008413/step, 16.7524 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42831500 1799.4225 10271.6954 6820.7994 82.3118 -67994.4672 -579.9428 0.0000 0.0000 21944.2667 -27655.9143 310.1534 -49600.1810 -27480.5442 308.4942 -31.5510 0.2404 309705.6813 -4.8121 -5.3804 LDB: ============= START OF LOAD BALANCING ============== 3048.89 LDB: ============== END OF LOAD BALANCING =============== 3048.89 LDB: =============== DONE WITH MIGRATION ================ 3048.89 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3049.23 LDB: Largest compute 1414 load 0.042229 is 14.1% of average load 0.299537 LDB: Average compute 0.010272 is 3.4% of average load 0.299537 LDB: TIME 3049.23 LOAD: AVG 0.299537 MAX 0.322995 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.59 MB LDB: TIME 3049.24 LOAD: AVG 0.299537 MAX 0.322995 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: TIME 3049.24 LOAD: AVG 0.299537 MAX 0.3159 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: ============== END OF LOAD BALANCING =============== 3049.24 LDB: =============== DONE WITH MIGRATION ================ 3049.24 Info: useSync: 1 useProxySync: 0 PRESSURE: 42832000 265.224 553.405 -20.0481 553.405 131.007 -149.868 -20.0481 -149.868 486.818 GPRESSURE: 42832000 269.337 500.985 -34.0466 378.413 76.9112 -207.957 39.981 -78.8563 602.817 PRESSAVG: 42832000 14.7306 -18.7995 9.15011 -18.7995 -7.26586 -72.9636 9.15011 -72.9636 9.96801 GPRESSAVG: 42832000 12.6782 -19.9207 9.28339 -20.0689 -7.26963 -73.5102 10.523 -72.8445 11.8861 TIMING: 42832000 CPU: 3047.78, 0.00850431/step Wall: 3047.78, 0.0085043/step, 16.933 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42832000 1815.9098 10388.1961 6837.1932 72.7245 -67871.9714 -494.1729 0.0000 0.0000 21872.3464 -27379.7744 309.1369 -49252.1208 -27209.2709 308.9674 294.3496 316.3552 310908.7342 5.8109 5.7649 PRESSURE: 42832500 228.646 -307.271 -176.843 -307.271 350.533 25.1469 -176.843 25.1469 345.752 GPRESSURE: 42832500 255.828 -166.091 20.0769 -336.694 407.418 48.0028 27.0743 3.8396 319.984 PRESSAVG: 42832500 7.70345 -5.08309 45.9966 -5.08309 -18.9993 80.3829 45.9966 80.3829 -7.71514 GPRESSAVG: 42832500 6.98127 -4.65397 47.2835 -5.85595 -17.9592 77.5774 46.5965 83.0768 -7.56036 TIMING: 42832500 CPU: 3051.98, 0.00839416/step Wall: 3051.98, 0.00839416/step, 16.7125 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42832500 1914.1575 10366.1790 6844.4779 80.7023 -67779.2377 -628.1570 0.0000 0.0000 21981.1458 -27220.7321 310.6747 -49201.8779 -27059.9780 310.1238 308.3105 327.7431 310448.2705 -6.3370 -6.1794 PRESSURE: 42833000 134.296 -107.551 183.722 -107.551 -91.5501 -74.9724 183.722 -74.9724 -466.374 GPRESSURE: 42833000 26.3041 -112.814 94.6211 -404.086 -17.0502 -12.2624 103.274 -44.1883 -341.283 PRESSAVG: 42833000 -28.1825 17.2176 14.0339 17.2176 37.1916 95.9823 14.0339 95.9823 23.4447 GPRESSAVG: 42833000 -28.0046 16.5228 13.717 18.5879 38.2437 98.3626 14.3738 95.0144 23.4677 TIMING: 42833000 CPU: 3056.19, 0.00841474/step Wall: 3056.19, 0.00841474/step, 16.7524 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42833000 1884.1329 10325.0621 6812.7320 82.6541 -67501.4158 -953.7029 0.0000 0.0000 21772.2050 -27578.3327 307.7215 -49350.5377 -27416.6565 309.8113 -141.2095 -110.6764 309706.4897 10.8179 11.2356 PRESSURE: 42833500 180.407 -327.809 329.511 -327.809 -57.9153 176.514 329.511 176.514 119.281 GPRESSURE: 42833500 110.195 -301.79 230.979 -234.957 21.3646 167.694 214.761 47.2688 196.77 PRESSAVG: 42833500 113.46 -32.6793 -12.1236 -32.6793 -39.9313 56.1587 -12.1236 56.1587 -13.549 GPRESSAVG: 42833500 114.479 -32.1046 -11.9247 -33.3938 -39.5732 54.9641 -11.9304 57.1289 -14.3869 TIMING: 42833500 CPU: 3060.41, 0.00844743/step Wall: 3060.41, 0.00844743/step, 16.8162 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42833500 1827.2697 10308.1753 6835.3701 80.6452 -68128.0506 -391.2918 0.0000 0.0000 21929.7361 -27538.1459 309.9480 -49467.8820 -27362.3865 309.5284 80.5908 109.4432 311428.5217 19.9934 20.1731 LDB: ============= START OF LOAD BALANCING ============== 3062.38 LDB: ============== END OF LOAD BALANCING =============== 3062.38 LDB: =============== DONE WITH MIGRATION ================ 3062.38 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3062.72 LDB: Largest compute 3195 load 0.042085 is 14.1% of average load 0.298227 LDB: Average compute 0.010236 is 3.4% of average load 0.298227 LDB: TIME 3062.72 LOAD: AVG 0.298227 MAX 0.324121 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.59 MB LDB: TIME 3062.73 LOAD: AVG 0.298227 MAX 0.324121 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: TIME 3062.73 LOAD: AVG 0.298227 MAX 0.314447 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: ============== END OF LOAD BALANCING =============== 3062.73 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3062.74 PRESSURE: 42834000 48.4296 -8.96612 -68.1347 -8.96612 -221.391 368.834 -68.1347 368.834 -561.514 GPRESSURE: 42834000 -41.4776 -51.077 -283.495 -126.021 -170.38 276.081 -30.1133 425.12 -469.918 PRESSAVG: 42834000 -45.6713 -18.9497 -9.53215 -18.9497 34.2381 62.0207 -9.53215 62.0207 -0.904415 GPRESSAVG: 42834000 -44.8131 -21.5941 -8.92191 -17.8332 34.3058 63.3719 -11.9979 64.4915 -2.33832 TIMING: 42834000 CPU: 3064.62, 0.008421/step Wall: 3064.62, 0.008421/step, 16.7625 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42834000 1837.2533 10283.6618 6821.9036 79.9340 -67717.1761 -684.4882 0.0000 0.0000 21823.7446 -27555.1669 308.4500 -49378.9115 -27383.9696 309.0169 -244.8250 -227.2584 311036.2964 -4.1125 -4.2819 PRESSURE: 42834500 -71.8091 -97.6187 135.523 -97.6187 229.112 -359.859 135.523 -359.859 619.292 GPRESSURE: 42834500 -78.4751 -77.7033 209.8 92.1719 336.293 -348.332 7.51455 -162.244 546.419 PRESSAVG: 42834500 -53.5153 -37.1291 -11.2822 -37.1291 56.3221 6.32487 -11.2822 6.32487 14.7656 GPRESSAVG: 42834500 -51.9189 -34.9504 -13.1124 -37.6926 56.1662 6.19111 -12.0272 7.81004 14.5618 TIMING: 42834500 CPU: 3068.83, 0.00842464/step Wall: 3068.83, 0.00842464/step, 16.7685 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42834500 1843.8443 10292.8522 6854.6114 68.4047 -67911.3499 -535.1496 0.0000 0.0000 22007.0433 -27379.7436 311.0407 -49386.7869 -27207.6301 309.9917 258.8650 268.0792 309901.1123 5.8575 6.2697 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 238.578 -230.393 175.166 -230.393 -421.552 161.556 175.166 161.556 -276.677 GPRESSURE: 42835000 230.19 -79.7582 186.329 -293.549 -267.112 330.171 174.43 -14.6435 -366.606 PRESSAVG: 42835000 28.3672 0.812131 0.728972 0.812131 1.73036 -10.6394 0.728972 -10.6394 -3.64188 GPRESSAVG: 42835000 27.4632 1.95636 0.795824 -0.0352249 5.19149 -11.267 2.00163 -9.96059 -4.34446 TIMING: 42835000 CPU: 3073.06, 0.00844813/step Wall: 3073.06, 0.00844813/step, 16.8141 hours remaining, 3820.585938 MB of memory 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 1842.6657 10314.8276 6865.0229 92.2429 -68023.0035 -425.4849 0.0000 0.0000 21929.7840 -27403.9452 309.9487 -49333.7292 -27226.7047 309.8487 -153.2170 -134.5096 311851.1035 8.8186 9.4367 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42835000 LDB: ============= START OF LOAD BALANCING ============== 3075.87 LDB: ============== END OF LOAD BALANCING =============== 3075.87 LDB: =============== DONE WITH MIGRATION ================ 3075.87 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3076.21 LDB: Largest compute 2882 load 0.038547 is 12.9% of average load 0.299446 LDB: Average compute 0.010243 is 3.4% of average load 0.299446 LDB: TIME 3076.22 LOAD: AVG 0.299446 MAX 0.325131 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.59 MB LDB: TIME 3076.22 LOAD: AVG 0.299446 MAX 0.325131 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: TIME 3076.22 LOAD: AVG 0.299446 MAX 0.315725 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: ============== END OF LOAD BALANCING =============== 3076.22 LDB: =============== DONE WITH MIGRATION ================ 3076.23 Info: useSync: 1 useProxySync: 0 PRESSURE: 42835500 77.9406 -294.518 55.466 -294.518 -348.882 231.826 55.466 231.826 577.859 GPRESSURE: 42835500 135.161 -237.38 92.1973 -303.723 -314.884 319.719 152.561 159.291 559.938 PRESSAVG: 42835500 17.9966 -30.5124 1.37019 -30.5124 -37.7053 -18.7349 1.37019 -18.7349 -22.4676 GPRESSAVG: 42835500 16.9609 -28.7947 2.70078 -29.5403 -38.0238 -18.7865 0.875185 -20.327 -22.6451 TIMING: 42835500 CPU: 3077.3, 0.0084898/step Wall: 3077.3, 0.0084898/step, 16.8959 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42835500 1871.2312 10347.0173 6827.1224 76.8600 -67882.0180 -556.0084 0.0000 0.0000 22119.7442 -27196.0511 312.6336 -49315.7954 -27024.3669 310.4447 102.3061 126.7381 310799.3312 -14.0588 -14.5693 PRESSURE: 42836000 -187.473 454.797 142 454.797 138.421 -148.388 142 -148.388 -367.411 GPRESSURE: 42836000 -87.5562 564.811 159.675 235.455 30.0903 -83.2859 243.026 -105.562 -282.701 PRESSAVG: 42836000 -66.0221 28.9038 6.02427 28.9038 14.7202 -34.5891 6.02427 -34.5891 -16.4947 GPRESSAVG: 42836000 -66.712 28.3307 7.01722 27.5887 13.4691 -34.4621 6.41422 -31.7509 -17.7622 TIMING: 42836000 CPU: 3081.54, 0.00847163/step Wall: 3081.54, 0.00847163/step, 16.8585 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42836000 1932.2880 10366.3665 6789.9570 82.2456 -67772.7365 -649.4278 0.0000 0.0000 21872.7027 -27378.6044 309.1420 -49251.3071 -27201.4755 309.9902 -138.8211 -113.3888 310786.8873 -22.5989 -23.6684 PRESSURE: 42836500 -395.364 -135.78 56.5457 -135.78 -475.769 -13.7938 56.5457 -13.7938 -266.857 GPRESSURE: 42836500 -347.457 76.847 71.9811 -221.819 -404.36 -156.867 149.152 7.12972 -362.826 PRESSAVG: 42836500 -32.9822 14.2926 7.16829 14.2926 40.1912 -28.2231 7.16829 -28.2231 -5.38003 GPRESSAVG: 42836500 -34.171 15.5407 5.98637 16.0203 39.238 -27.5514 4.58058 -27.8221 -6.31792 TIMING: 42836500 CPU: 3085.76, 0.00844818/step Wall: 3085.76, 0.00844817/step, 16.8107 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42836500 1851.1822 10445.5014 6899.9569 78.0322 -67703.7321 -704.5682 0.0000 0.0000 21812.1484 -27321.4792 308.2861 -49133.6276 -27151.6573 309.0674 -379.3302 -371.5476 311885.1483 0.6096 -0.4170 LDB: ============= START OF LOAD BALANCING ============== 3089.42 LDB: ============== END OF LOAD BALANCING =============== 3089.42 LDB: =============== DONE WITH MIGRATION ================ 3089.42 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3089.76 LDB: Largest compute 98 load 0.039778 is 13.2% of average load 0.302005 LDB: Average compute 0.010265 is 3.4% of average load 0.302005 LDB: TIME 3089.76 LOAD: AVG 0.302005 MAX 0.324935 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.59 MB LDB: TIME 3089.77 LOAD: AVG 0.302005 MAX 0.324935 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: TIME 3089.77 LOAD: AVG 0.302005 MAX 0.318426 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: ============== END OF LOAD BALANCING =============== 3089.77 LDB: =============== DONE WITH MIGRATION ================ 3089.77 Info: useSync: 1 useProxySync: 0 PRESSURE: 42837000 -196.263 252.71 -21.2344 252.71 -472.343 -33.0898 -21.2344 -33.0898 509.598 GPRESSURE: 42837000 -144.805 234.986 -40.1084 169.524 -377.89 -125.209 -8.2931 34.4841 493.177 PRESSAVG: 42837000 -61.0696 -58.4781 -29.6943 -58.4781 48.4974 5.39404 -29.6943 5.39404 -16.9418 GPRESSAVG: 42837000 -59.4523 -55.9032 -26.9827 -60.6528 48.6424 2.49277 -28.2407 5.7604 -16.1192 TIMING: 42837000 CPU: 3090.02, 0.00850616/step Wall: 3090.02, 0.00850616/step, 16.9249 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42837000 1855.4955 10329.5082 6816.8905 87.1603 -67789.9783 -625.2604 0.0000 0.0000 21935.4315 -27390.7528 310.0285 -49326.1843 -27215.3959 309.9579 -53.0028 -9.8396 310469.5996 -9.8380 -8.9764 PRESSURE: 42837500 -390.405 24.7903 551.771 24.7903 346.145 -155.718 551.771 -155.718 267.754 GPRESSURE: 42837500 -353.251 33.1737 513.035 -79.5841 438.581 -263.557 380.913 -210.709 217.605 PRESSAVG: 42837500 3.41152 -12.0185 -22.0613 -12.0185 42.2012 31.3619 -22.0613 31.3619 -18.2472 GPRESSAVG: 42837500 4.28096 -13.0707 -20.7906 -9.68298 42.0423 32.0237 -22.1948 33.8326 -20.266 TIMING: 42837500 CPU: 3094.27, 0.00851566/step Wall: 3094.27, 0.00851567/step, 16.9426 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42837500 1860.6100 10175.6836 6861.8314 87.2226 -68036.0926 -516.0857 0.0000 0.0000 21971.4061 -27595.4246 310.5370 -49566.8307 -27421.4257 309.3244 74.4980 100.9785 310674.8375 9.1219 8.6858 PRESSURE: 42838000 29.2776 -210.17 -264.418 -210.17 -54.8959 295.937 -264.418 295.937 30.7552 GPRESSURE: 42838000 111.747 -253.587 -262.478 -230.361 -62.4809 201.433 -180.479 362.367 114.111 PRESSAVG: 42838000 -0.152456 35.1437 -10.2487 35.1437 58.5198 14.1169 -10.2487 14.1169 2.17495 GPRESSAVG: 42838000 -2.78494 35.354 -11.5532 34.4493 59.599 15.3162 -9.93204 10.4143 3.33151 TIMING: 42838000 CPU: 3098.53, 0.00851676/step Wall: 3098.53, 0.00851676/step, 16.9436 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42838000 1908.3629 10256.2979 6785.2858 81.4237 -67621.9031 -718.8495 0.0000 0.0000 21949.8951 -27359.4873 310.2330 -49309.3823 -27187.7990 309.6544 1.7123 54.4590 310543.9135 20.1808 20.0485 LDB: ============= START OF LOAD BALANCING ============== 3103.05 LDB: ============== END OF LOAD BALANCING =============== 3103.05 LDB: =============== DONE WITH MIGRATION ================ 3103.05 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3103.4 LDB: Largest compute 1194 load 0.038945 is 12.9% of average load 0.301406 LDB: Average compute 0.010287 is 3.4% of average load 0.301406 LDB: TIME 3103.4 LOAD: AVG 0.301406 MAX 0.326125 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.59 MB LDB: TIME 3103.4 LOAD: AVG 0.301406 MAX 0.326125 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: TIME 3103.4 LOAD: AVG 0.301406 MAX 0.317755 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: ============== END OF LOAD BALANCING =============== 3103.41 LDB: =============== DONE WITH MIGRATION ================ 3103.41 Info: useSync: 1 useProxySync: 0 PRESSURE: 42838500 -218.764 -138.373 -54.4553 -138.373 62.6249 -211.292 -54.4553 -211.292 -115.078 GPRESSURE: 42838500 -266.059 0.634657 11.705 -95.8883 278.716 -119.652 -192.972 -213.969 -240.083 PRESSAVG: 42838500 23.0356 66.0686 11.0075 66.0686 -32.2687 -31.391 11.0075 -31.391 -31.0492 GPRESSAVG: 42838500 22.4654 67.7504 12.5558 63.0968 -31.3829 -31.3373 12.0453 -29.9723 -31.4048 TIMING: 42838500 CPU: 3102.8, 0.00854374/step Wall: 3102.8, 0.00854374/step, 16.9961 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42838500 1884.6063 10478.3960 6790.7765 98.3485 -67847.5316 -720.3636 0.0000 0.0000 21833.7057 -27482.0622 308.5908 -49315.7679 -27312.4344 309.1487 -90.4056 -75.8088 309910.8219 -13.4274 -13.4408 PRESSURE: 42839000 -151.25 175.466 -62.4093 175.466 -426.708 -334.462 -62.4093 -334.462 372.674 GPRESSURE: 42839000 -14.8374 143.492 91.4182 188.988 -408.279 -299.11 -297.799 -359.294 302.225 PRESSAVG: 42839000 -15.5964 33.0918 -35.8941 33.0918 -9.13851 -1.10858 -35.8941 -1.10858 15.2695 GPRESSAVG: 42839000 -16.0632 33.0735 -34.1108 33.8041 -9.64343 -2.08738 -36.0469 -2.68914 15.8996 TIMING: 42839000 CPU: 3107.07, 0.00853855/step Wall: 3107.07, 0.00853855/step, 16.9846 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42839000 1915.7058 10273.7999 6809.7023 89.5617 -67700.2260 -593.2291 0.0000 0.0000 22104.7255 -27099.9598 312.4213 -49204.6853 -26931.4527 310.1690 -68.4281 -40.2972 312279.7505 -3.1552 -3.2690 PRESSURE: 42839500 -520.167 9.34583 473.516 9.34583 -290.502 126.618 473.516 126.618 -427.897 GPRESSURE: 42839500 -637.017 -157.96 582.965 220.04 -165.97 68.2128 372.623 56.3793 -421.443 PRESSAVG: 42839500 -107.67 -2.11441 4.88198 -2.11441 63.161 27.1552 4.88198 27.1552 -32.9325 GPRESSAVG: 42839500 -108.8 -1.66721 4.63421 -0.138439 63.2522 26.2348 5.21212 26.1651 -34.5848 TIMING: 42839500 CPU: 3111.37, 0.00858622/step Wall: 3111.37, 0.00858622/step, 17.0782 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42839500 1859.0475 10460.6798 6846.6199 71.8288 -67660.4373 -633.9040 0.0000 0.0000 21850.7439 -27205.4215 308.8316 -49056.1654 -27042.0629 311.6157 -412.8555 -408.1432 311200.9915 -25.8137 -26.7110 LDB: ============= START OF LOAD BALANCING ============== 3116.75 LDB: ============== END OF LOAD BALANCING =============== 3116.75 LDB: =============== DONE WITH MIGRATION ================ 3116.75 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3117.09 LDB: Largest compute 2882 load 0.038627 is 12.8% of average load 0.301711 LDB: Average compute 0.010273 is 3.4% of average load 0.301711 LDB: TIME 3117.1 LOAD: AVG 0.301711 MAX 0.329525 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.59 MB LDB: TIME 3117.1 LOAD: AVG 0.301711 MAX 0.329525 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: TIME 3117.1 LOAD: AVG 0.301711 MAX 0.318071 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: ============== END OF LOAD BALANCING =============== 3117.1 LDB: =============== DONE WITH MIGRATION ================ 3117.1 Info: useSync: 1 useProxySync: 0 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 -339.788 -56.3467 100.906 -56.3467 509.873 62.8783 100.906 62.8783 224.699 GPRESSURE: 42840000 -297.455 -52.0266 75.0224 54.8036 532.952 80.6353 8.70183 -24.57 214.434 PRESSAVG: 42840000 -19.2017 4.19703 -33.5255 4.19703 -20.9755 -22.4373 -33.5255 -22.4373 -4.529 GPRESSAVG: 42840000 -19.4164 4.91546 -33.2974 4.60717 -22.3369 -20.9931 -34.9353 -21.7054 -4.31121 TIMING: 42840000 CPU: 3115.66, 0.00858389/step Wall: 3115.66, 0.00858389/step, 17.0724 hours remaining, 3820.585938 MB of memory 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 1857.5851 10315.5207 6855.5653 87.0373 -67869.8408 -565.7283 0.0000 0.0000 21841.5393 -27478.3215 308.7015 -49319.8608 -27306.1112 310.1544 131.5947 149.9768 310266.4391 -14.9021 -15.3548 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42840000 PRESSURE: 42840500 -124.449 196.524 -18.2569 196.524 -350.655 -354.085 -18.2569 -354.085 304.012 GPRESSURE: 42840500 -125.717 152.808 -11.1043 91.0458 -236.893 -570.206 -268.449 -164.136 231.561 PRESSAVG: 42840500 22.0921 -3.89576 16.3903 -3.89576 3.19293 12.4132 16.3903 12.4132 -3.25752 GPRESSAVG: 42840500 23.6937 -1.69166 16.4534 -2.43023 2.42822 13.2249 15.6264 12.6784 -4.09888 TIMING: 42840500 CPU: 3119.98, 0.00865091/step Wall: 3119.98, 0.00865091/step, 17.2045 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42840500 1823.8014 10211.3651 6867.1271 85.5293 -67732.6277 -512.0713 0.0000 0.0000 21937.6315 -27319.2445 310.0596 -49256.8760 -27153.3508 309.1601 -57.0306 -43.6830 311968.3932 7.3425 7.3410 PRESSURE: 42841000 65.0683 -157.807 -99.338 -157.807 -152.9 2.53985 -99.338 2.53985 -224.953 GPRESSURE: 42841000 -3.56529 -284.817 -132.745 -141.229 -60.456 154.38 -169.683 89.4655 -198.774 PRESSAVG: 42841000 -17.764 -11.0609 13.1499 -11.0609 -38.2638 -81.8768 13.1499 -81.8768 -0.724428 GPRESSAVG: 42841000 -17.9234 -11.2944 14.8287 -12.237 -38.0823 -81.978 13.0834 -81.3153 -0.673212 TIMING: 42841000 CPU: 3124.25, 0.00853391/step Wall: 3124.25, 0.00853391/step, 16.9706 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42841000 1882.1756 10510.2855 6889.7855 83.5628 -67632.3712 -805.0007 0.0000 0.0000 22043.7514 -27027.8111 311.5595 -49071.5625 -26844.2237 310.7358 -104.2615 -87.5984 311739.3235 -18.9174 -18.8930 PRESSURE: 42841500 -180.833 -453.622 85.1517 -453.622 -397.545 -173.44 85.1517 -173.44 -385.661 GPRESSURE: 42841500 -435.766 -487.606 5.39502 -411.905 -258.042 -227.886 245.216 -275.027 -234.028 PRESSAVG: 42841500 -46.4901 -31.5041 -22.5893 -31.5041 -11.2719 31.8812 -22.5893 31.8812 2.27496 GPRESSAVG: 42841500 -46.9612 -30.4419 -22.01 -32.2475 -10.8183 31.6008 -23.7484 33.2262 1.78608 TIMING: 42841500 CPU: 3128.51, 0.00852801/step Wall: 3128.51, 0.00852801/step, 16.9577 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42841500 1891.5236 10440.9398 6876.4606 73.7877 -67795.6951 -704.7525 0.0000 0.0000 22025.3669 -27192.3690 311.2997 -49217.7359 -27022.1040 311.0469 -321.3462 -309.2788 311019.1593 -18.4957 -18.6645 LDB: ============= START OF LOAD BALANCING ============== 3130.49 LDB: ============== END OF LOAD BALANCING =============== 3130.49 LDB: =============== DONE WITH MIGRATION ================ 3130.49 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3130.83 LDB: Largest compute 167 load 0.040666 is 13.6% of average load 0.300011 LDB: Average compute 0.010272 is 3.4% of average load 0.300011 LDB: TIME 3130.83 LOAD: AVG 0.300011 MAX 0.329956 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.59 MB LDB: TIME 3130.84 LOAD: AVG 0.300011 MAX 0.329956 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: TIME 3130.84 LOAD: AVG 0.300011 MAX 0.316373 PROXIES: TOTAL 1107 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: ============== END OF LOAD BALANCING =============== 3130.84 LDB: =============== DONE WITH MIGRATION ================ 3130.84 Info: useSync: 1 useProxySync: 0 PRESSURE: 42842000 711.199 -137.891 -379.981 -137.891 894.249 8.91198 -379.981 8.91198 -140.069 GPRESSURE: 42842000 636.997 -162.255 -234.021 -292.843 884.191 -26.7652 -128.893 -35.8769 -52.3741 PRESSAVG: 42842000 -33.942 22.7046 91.5116 22.7046 43.4789 -24.4063 91.5116 -24.4063 -21.4999 GPRESSAVG: 42842000 -32.5279 22.7862 93.0575 22.3912 43.3281 -24.4825 90.9207 -21.8952 -22.9091 TIMING: 42842000 CPU: 3132.8, 0.00856902/step Wall: 3132.8, 0.00856902/step, 17.0381 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42842000 1815.5136 10377.5849 6793.6889 86.8813 -68020.8195 -383.2572 0.0000 0.0000 21887.5770 -27442.8310 309.3522 -49330.4080 -27265.8156 310.2762 488.4597 489.6044 310769.6264 -3.9877 -4.0363 PRESSURE: 42842500 66.0562 -220.04 133.201 -220.04 498.949 -195.486 133.201 -195.486 365.368 GPRESSURE: 42842500 134.839 -96.3517 188.376 -330.601 349.733 -262.138 64.997 172.529 485.162 PRESSAVG: 42842500 7.50717 75.8047 54.1165 75.8047 -27.9907 -28.5246 54.1165 -28.5246 4.81801 GPRESSAVG: 42842500 6.15319 77.5796 53.775 73.7224 -29.3237 -28.7788 55.9534 -25.7839 5.39168 TIMING: 42842500 CPU: 3137.06, 0.00851353/step Wall: 3137.06, 0.00851353/step, 16.9266 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42842500 1824.9975 10265.5893 6842.2061 80.4947 -67854.9252 -495.9566 0.0000 0.0000 21868.3180 -27469.2762 309.0800 -49337.5942 -27299.0293 308.6441 310.1244 323.2449 310397.9289 -5.2218 -5.9263 PRESSURE: 42843000 755.647 -35.922 180.156 -35.922 124.046 -218.287 180.156 -218.287 242.161 GPRESSURE: 42843000 650.533 153.699 120.604 -56.0435 134.241 -60.4916 420.253 55.554 321.258 PRESSAVG: 42843000 -75.5752 -21.1461 19.6089 -21.1461 47.1572 53.6958 19.6089 53.6958 -47.9805 GPRESSAVG: 42843000 -76.626 -23.5838 19.3081 -20.9989 47.8358 54.2734 21.5357 53.1194 -49.3128 TIMING: 42843000 CPU: 3141.34, 0.00856308/step Wall: 3141.34, 0.00856308/step, 17.0239 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42843000 1917.2265 10367.2965 6891.6217 83.8261 -67560.7349 -791.3032 0.0000 0.0000 22090.8996 -27001.1677 312.2259 -49092.0673 -26835.2219 310.2219 373.9515 368.6773 310324.1379 -25.4662 -26.0343 LDB: ============= START OF LOAD BALANCING ============== 3144.17 LDB: ============== END OF LOAD BALANCING =============== 3144.17 LDB: =============== DONE WITH MIGRATION ================ 3144.17 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3144.51 LDB: Largest compute 87 load 0.038317 is 12.8% of average load 0.300432 LDB: Average compute 0.010285 is 3.4% of average load 0.300432 LDB: TIME 3144.52 LOAD: AVG 0.300432 MAX 0.336829 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.59 MB LDB: TIME 3144.52 LOAD: AVG 0.300432 MAX 0.336829 PROXIES: TOTAL 1107 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: TIME 3144.52 LOAD: AVG 0.300432 MAX 0.316502 PROXIES: TOTAL 1107 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: ============== END OF LOAD BALANCING =============== 3144.52 LDB: =============== DONE WITH MIGRATION ================ 3144.53 Info: useSync: 1 useProxySync: 0 PRESSURE: 42843500 329.69 12.5431 -383.448 12.5431 737.157 101.501 -383.448 101.501 54.7572 GPRESSURE: 42843500 414.861 99.0656 -234.763 42.5249 664.296 78.9924 -176.914 178.432 127.629 PRESSAVG: 42843500 -21.7469 -6.82763 63.865 -6.82763 -6.8789 -72.8968 63.865 -72.8968 -0.0180495 GPRESSAVG: 42843500 -20.497 -7.51493 64.8982 -5.33014 -5.55039 -73.9142 64.5021 -72.4161 0.409057 TIMING: 42843500 CPU: 3145.6, 0.00852831/step Wall: 3145.6, 0.00852831/step, 16.9536 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42843500 1789.0444 10466.3888 6812.0903 74.5515 -67796.9550 -598.5158 0.0000 0.0000 22182.4455 -27070.9503 313.5198 -49253.3957 -26900.0583 311.9073 373.8682 402.2617 310784.4794 -9.5480 -8.5461 PRESSURE: 42844000 233.558 -197.725 243.086 -197.725 589.705 -35.3814 243.086 -35.3814 -177.673 GPRESSURE: 42844000 303.555 -194.579 241.574 -221.279 474.673 104.695 305.565 -93.6566 -108.729 PRESSAVG: 42844000 -40.027 23.8967 -39.9891 23.8967 40.0872 -17.9382 -39.9891 -17.9382 -32.0843 GPRESSAVG: 42844000 -41.0761 22.6369 -40.0831 21.8688 40.2183 -16.378 -40.8602 -20.4685 -31.626 TIMING: 42844000 CPU: 3149.85, 0.00850257/step Wall: 3149.85, 0.00850257/step, 16.9012 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42844000 1842.8663 10374.7700 6892.5015 82.6920 -67985.9573 -539.3277 0.0000 0.0000 22057.9352 -27274.5201 311.7600 -49332.4552 -27101.1398 310.9808 215.1968 223.1666 309779.5462 -10.6747 -10.8279 PRESSURE: 42844500 -80.3962 8.54753 214.395 8.54753 503.647 -93.0801 214.395 -93.0801 -173.718 GPRESSURE: 42844500 -7.48488 214.394 302.186 33.9585 384.342 -132.811 124.724 -61.8395 -51.9246 PRESSAVG: 42844500 -6.24582 65.5812 -19.5291 65.5812 21.539 22.7902 -19.5291 22.7902 1.55589 GPRESSAVG: 42844500 -4.9062 64.2216 -21.2325 68.3439 21.2054 22.576 -19.7753 20.7645 1.17374 TIMING: 42844500 CPU: 3154.11, 0.00852171/step Wall: 3154.11, 0.00852171/step, 16.9381 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42844500 1900.4303 10439.6285 6913.7920 83.4559 -67910.1463 -589.4560 0.0000 0.0000 21955.0035 -27207.2921 310.3052 -49162.2956 -27029.1465 311.0237 83.1776 108.3107 310243.2518 5.6164 5.8243 LDB: ============= START OF LOAD BALANCING ============== 3157.78 LDB: ============== END OF LOAD BALANCING =============== 3157.78 LDB: =============== DONE WITH MIGRATION ================ 3157.78 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3158.12 LDB: Largest compute 1194 load 0.038758 is 12.9% of average load 0.299761 LDB: Average compute 0.010243 is 3.4% of average load 0.299761 LDB: TIME 3158.12 LOAD: AVG 0.299761 MAX 0.325317 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.59 MB LDB: TIME 3158.12 LOAD: AVG 0.299761 MAX 0.325317 PROXIES: TOTAL 1107 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: TIME 3158.12 LOAD: AVG 0.299761 MAX 0.315996 PROXIES: TOTAL 1107 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: ============== END OF LOAD BALANCING =============== 3158.13 LDB: =============== DONE WITH MIGRATION ================ 3158.13 Info: useSync: 1 useProxySync: 0 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 184.799 24.1823 -211.666 24.1823 183.998 30.7665 -211.666 30.7665 106.535 GPRESSURE: 42845000 193.768 136.052 -148.492 68.3949 133.539 -123.157 -30.0974 -126.468 200.356 PRESSAVG: 42845000 -22.5808 -40.2851 19.2892 -40.2851 57.261 -40.2622 19.2892 -40.2622 -26.3138 GPRESSAVG: 42845000 -20.8793 -39.0847 18.6435 -41.4049 57.648 -39.7116 17.5917 -39.3401 -25.6885 TIMING: 42845000 CPU: 3158.38, 0.00854139/step Wall: 3158.38, 0.00854139/step, 16.976 hours remaining, 3820.585938 MB of memory 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 1858.7103 10413.0959 6881.5847 95.4065 -67603.1719 -683.6947 0.0000 0.0000 21906.1895 -27131.8797 309.6152 -49038.0692 -26958.0096 311.0663 158.4441 175.8877 311299.5669 2.7888 3.6934 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42845000 PRESSURE: 42845500 28.8909 14.6123 -297.155 14.6123 66.9458 222.978 -297.155 222.978 153.153 GPRESSURE: 42845500 132.02 -48.3356 -227.911 -41.3764 62.5566 215.783 -49.2638 438.393 77.456 PRESSAVG: 42845500 -59.4314 6.1049 80.7112 6.1049 32.1355 46.0294 80.7112 46.0294 -18.7415 GPRESSAVG: 42845500 -57.7958 5.85284 80.6218 7.32179 31.3683 45.2966 81.1928 46.4866 -18.8576 TIMING: 42845500 CPU: 3162.66, 0.00855452/step Wall: 3162.66, 0.00855452/step, 17.0009 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42845500 1860.9011 10423.0224 6843.2125 84.8001 -68006.3271 -460.0762 0.0000 0.0000 22013.3091 -27241.1581 311.1292 -49254.4672 -27065.0295 311.1076 82.9965 90.6775 310465.0583 -15.3458 -15.0950 PRESSURE: 42846000 64.5664 354.551 66.3882 354.551 218.289 -383.443 66.3882 -383.443 -254.328 GPRESSURE: 42846000 102.901 216.348 134.59 470.527 144.92 -318.54 68.9524 -466.797 -231.591 PRESSAVG: 42846000 -27.7665 89.7828 45.5495 89.7828 38.4584 -35.9806 45.5495 -35.9806 13.0665 GPRESSAVG: 42846000 -28.3211 91.2794 46.5576 90.38 38.9204 -35.2626 44.3207 -36.9485 12.3979 TIMING: 42846000 CPU: 3166.93, 0.00852952/step Wall: 3166.93, 0.00852952/step, 16.9501 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42846000 1852.1942 10310.9485 6846.8006 88.1647 -67819.2110 -612.5988 0.0000 0.0000 22013.0952 -27320.6066 311.1262 -49333.7018 -27145.6649 310.3617 9.5090 5.4100 311290.5779 7.9195 7.6657 LDB: ============= START OF LOAD BALANCING ============== 3171.45 LDB: ============== END OF LOAD BALANCING =============== 3171.45 LDB: =============== DONE WITH MIGRATION ================ 3171.45 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3171.8 LDB: Largest compute 98 load 0.038872 is 12.9% of average load 0.301267 LDB: Average compute 0.010258 is 3.4% of average load 0.301267 LDB: TIME 3171.8 LOAD: AVG 0.301267 MAX 0.326977 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.59 MB LDB: TIME 3171.8 LOAD: AVG 0.301267 MAX 0.326977 PROXIES: TOTAL 1107 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: TIME 3171.8 LOAD: AVG 0.301267 MAX 0.317811 PROXIES: TOTAL 1107 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: ============== END OF LOAD BALANCING =============== 3171.81 LDB: =============== DONE WITH MIGRATION ================ 3171.81 Info: useSync: 1 useProxySync: 0 PRESSURE: 42846500 -793.45 75.0011 192.329 75.0011 -293.809 97.8779 192.329 97.8779 376.909 GPRESSURE: 42846500 -637.153 121.62 149.329 12.1004 -333.792 256.297 135.311 105.026 275.436 PRESSAVG: 42846500 -63.1609 36.9957 94.7056 36.9957 41.9309 -3.52629 94.7056 -3.52629 -17.9276 GPRESSAVG: 42846500 -64.7396 38.4518 93.1423 38.3794 44.3316 -5.85465 93.5728 -3.79604 -18.3166 TIMING: 42846500 CPU: 3171.19, 0.00853714/step Wall: 3171.19, 0.00853714/step, 16.964 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42846500 1880.0909 10267.7107 6788.5748 84.2804 -67777.4311 -674.8762 0.0000 0.0000 22090.8341 -27340.8163 312.2250 -49431.6505 -27163.3424 310.1782 -236.7835 -231.8361 310610.9249 -13.0525 -12.9082 PRESSURE: 42847000 -398.583 400.497 -434.03 400.497 -265.839 -116.408 -434.03 -116.408 27.3543 GPRESSURE: 42847000 -290.081 351.331 -267.332 603.974 -335.423 -146.214 -514.752 -241.557 30.2536 PRESSAVG: 42847000 -21.112 56.8091 -29.036 56.8091 65.4718 27.5277 -29.036 27.5277 18.4263 GPRESSAVG: 42847000 -21.5997 57.9766 -29.0135 54.5023 65.0082 29.3151 -30.6912 28.6412 18.256 TIMING: 42847000 CPU: 3175.44, 0.00849152/step Wall: 3175.44, 0.00849152/step, 16.8722 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42847000 1823.1704 10283.3536 6861.0727 96.4941 -67843.8712 -634.9076 0.0000 0.0000 21974.0755 -27440.6126 310.5747 -49414.6880 -27270.4241 309.9858 -212.3560 -198.4169 310628.4502 20.9287 20.5548 PRESSURE: 42847500 483.665 -61.4541 -181.167 -61.4541 -90.3894 -63.8394 -181.167 -63.8394 -491.669 GPRESSURE: 42847500 471.807 30.7502 -11.8551 -10.7571 -180.5 -247.002 -177.118 -149.603 -343.379 PRESSAVG: 42847500 -82.9725 -29.9186 -41.3376 -29.9186 137.928 34.3671 -41.3376 34.3671 -22.3573 GPRESSAVG: 42847500 -84.7905 -30.7236 -40.1598 -30.3893 138.209 33.2882 -40.0525 33.7646 -22.6442 TIMING: 42847500 CPU: 3179.7, 0.00851208/step Wall: 3179.7, 0.00851208/step, 16.9118 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42847500 1852.1595 10272.6055 6819.4644 75.3881 -67704.0591 -660.5723 0.0000 0.0000 21855.5331 -27489.4810 308.8993 -49345.0140 -27313.0188 309.2515 -32.7977 -17.3576 311640.3622 10.8661 10.2582 LDB: ============= START OF LOAD BALANCING ============== 3185.08 LDB: ============== END OF LOAD BALANCING =============== 3185.08 LDB: =============== DONE WITH MIGRATION ================ 3185.08 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3185.42 LDB: Largest compute 87 load 0.039589 is 13.2% of average load 0.300287 LDB: Average compute 0.010248 is 3.4% of average load 0.300287 LDB: TIME 3185.42 LOAD: AVG 0.300287 MAX 0.330863 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.59 MB LDB: TIME 3185.42 LOAD: AVG 0.300287 MAX 0.330863 PROXIES: TOTAL 1107 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: TIME 3185.43 LOAD: AVG 0.300287 MAX 0.316447 PROXIES: TOTAL 1107 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: ============== END OF LOAD BALANCING =============== 3185.43 LDB: =============== DONE WITH MIGRATION ================ 3185.43 Info: useSync: 1 useProxySync: 0 PRESSURE: 42848000 -403.727 53.2501 126.328 53.2501 -11.1502 -213.062 126.328 -213.062 -740.156 GPRESSURE: 42848000 -307.554 -113.871 163.506 129.964 1.44662 -222.967 5.2405 -187.572 -760.733 PRESSAVG: 42848000 -38.6442 9.74217 21.2289 9.74217 39.782 1.26487 21.2289 1.26487 11.6903 GPRESSAVG: 42848000 -37.6005 11.3335 21.3341 8.1295 42.4667 1.89318 21.2461 2.96143 11.6395 TIMING: 42848000 CPU: 3183.97, 0.00854996/step Wall: 3183.97, 0.00854996/step, 16.9859 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42848000 1872.2672 10281.9252 6827.3885 93.3390 -67683.9489 -682.8685 0.0000 0.0000 21788.8057 -27503.0917 307.9562 -49291.8975 -27335.7116 308.7201 -385.0111 -355.6137 311709.2390 4.2760 5.5019 PRESSURE: 42848500 -537.201 -140.487 -104.443 -140.487 -554.483 -320.705 -104.443 -320.705 -594.693 GPRESSURE: 42848500 -459.637 -192.282 -206.904 -85.3012 -699.455 -255.924 -157.73 -453.715 -504.653 PRESSAVG: 42848500 -30.4131 68.4972 49.4861 68.4972 45.6497 -59.1598 49.4861 -59.1598 -9.14692 GPRESSAVG: 42848500 -30.4067 68.721 51.1475 69.644 45.5797 -60.8735 50.0863 -58.4676 -9.09035 TIMING: 42848500 CPU: 3188.21, 0.0084801/step Wall: 3188.21, 0.0084801/step, 16.846 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42848500 1917.1706 10339.7809 6868.2207 82.1819 -67525.4559 -703.9672 0.0000 0.0000 21762.1245 -27259.9446 307.5791 -49022.0691 -27098.6187 310.0124 -562.1255 -554.5818 311118.2563 2.0299 2.0276 PRESSURE: 42849000 359.016 268.897 -206.109 268.897 158.402 2.25742 -206.109 2.25742 514.339 GPRESSURE: 42849000 657.368 236.88 -318.223 233.952 115.846 -136.589 -131.816 -109.583 322.711 PRESSAVG: 42849000 -5.89234 43.6228 -10.4463 43.6228 -84.1526 77.542 -10.4463 77.542 8.40007 GPRESSAVG: 42849000 -5.83419 43.5271 -9.58412 40.6337 -85.696 77.5471 -9.94231 75.8396 7.82702 TIMING: 42849000 CPU: 3192.47, 0.00851183/step Wall: 3192.47, 0.00851183/step, 16.9078 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42849000 1840.8260 10222.1748 6840.5813 100.5268 -67462.6286 -758.7097 0.0000 0.0000 21928.3035 -27288.9260 309.9278 -49217.2295 -27111.7645 309.4888 343.9188 365.3080 311064.3091 -27.2149 -27.9011 PRESSURE: 42849500 -351.384 22.1457 -29.2063 22.1457 -355.149 -350.721 -29.2063 -350.721 92.473 GPRESSURE: 42849500 -270.078 131.981 78.483 -160.047 -354.404 -296.874 -174.282 -247.835 23.6326 PRESSAVG: 42849500 -9.18925 34.5183 27.1158 34.5183 7.23674 43.0307 27.1158 43.0307 2.65469 GPRESSAVG: 42849500 -8.94784 34.2225 27.8965 34.8027 8.84262 42.0912 26.6944 44.6235 2.68563 TIMING: 42849500 CPU: 3196.73, 0.00852069/step Wall: 3196.73, 0.00852069/step, 16.9242 hours remaining, 3820.585938 MB of memory in use. ENERGY: 42849500 1817.9190 10402.8572 6823.0866 91.2051 -67953.4201 -490.3485 0.0000 0.0000 22103.5856 -27205.1151 312.4052 -49308.7007 -27031.2343 310.5829 -204.6865 -200.2831 311436.8986 0.2341 0.8601 LDB: ============= START OF LOAD BALANCING ============== 3198.7 LDB: ============== END OF LOAD BALANCING =============== 3198.7 LDB: =============== DONE WITH MIGRATION ================ 3198.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3199.04 LDB: Largest compute 1840 load 0.039914 is 13.3% of average load 0.301162 LDB: Average compute 0.010228 is 3.4% of average load 0.301162 LDB: TIME 3199.04 LOAD: AVG 0.301162 MAX 0.328936 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.59 MB LDB: TIME 3199.05 LOAD: AVG 0.301162 MAX 0.328936 PROXIES: TOTAL 1107 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: TIME 3199.05 LOAD: AVG 0.301162 MAX 0.31772 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.59 MB LDB: ============== END OF LOAD BALANCING =============== 3199.05 LDB: =============== DONE WITH MIGRATION ================ 3199.06 Info: useSync: 1 useProxySync: 0 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 -44.7233 332.716 212.764 332.716 -245.643 285.675 212.764 285.675 -18.8826 GPRESSURE: 42850000 6.16319 268.651 152.666 184.167 -187.765 366.176 51.5326 174.464 -33.3835 PRESSAVG: 42850000 -35.8177 67.5997 15.3572 67.5997 -1.67512 16.9476 15.3572 16.9476 15.3932 GPRESSAVG: 42850000 -34.3718 68.7361 16.1806 68.2366 -2.19365 17.0448 13.2087 16.4624 15.3563 TIMING: 42850000 CPU: 3201.02, 0.00858623/step Wall: 3201.02, 0.00858622/step, 17.0532 hours remaining, 3826.585938 MB of memory 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 1897.7430 10317.4751 6871.8945 99.0105 -67840.1297 -481.1667 0.0000 0.0000 22079.6617 -27055.5116 312.0670 -49135.1733 -26882.9728 310.2621 -103.0828 -71.6618 311122.2170 -7.3666 -7.0697 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42850000 PRESSURE: 42850500 -193.817 190.053 398.39 190.053 6.7933 -229.947 398.39 -229.947 179.663 GPRESSURE: 42850500 -5.45632 353.751 440.848 186.806 -162.814 -201.958 420.054 -148.91 231.364 PRESSAVG: 42850500 33.1788 30.9387 9.94612 30.9387 12.0654 10.8304 9.94612 10.8304 8.96984 GPRESSAVG: 42850500 33.6529 30.3942 8.13799 31.5886 11.8226 12.869 12.5539 10.4016 10.0663 TIMING: 42850500 CPU: 3205.33, 0.00862272/step Wall: 3205.33, 0.00862272/step, 17.1245 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42850500 1859.0478 10223.6392 6838.4661 101.8850 -67708.9274 -599.1036 0.0000 0.0000 22120.0349 -27164.9579 312.6377 -49284.9928 -26977.8152 311.9094 -2.4535 21.0314 309547.9692 18.0714 18.5140 PRESSURE: 42851000 -529.062 180.441 200.492 180.441 -128.071 -91.1475 200.492 -91.1475 186.99 GPRESSURE: 42851000 -483.323 143.385 253.258 173.65 14.4876 -132.927 117.309 -182.882 98.0591 PRESSAVG: 42851000 -4.16849 79.0847 -10.5481 79.0847 20.8545 17.9079 -10.5481 17.9079 12.1008 GPRESSAVG: 42851000 -4.04293 77.4262 -10.917 78.6477 21.3404 17.0736 -11.9177 18.773 13.9047 TIMING: 42851000 CPU: 3209.65, 0.00863576/step Wall: 3209.65, 0.00863577/step, 17.1492 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42851000 1878.4844 10209.8683 6867.8943 84.1843 -67633.0343 -613.1250 0.0000 0.0000 22104.0782 -27101.6498 312.4121 -49205.7280 -26927.6719 310.9094 -156.7143 -123.5922 311799.8958 9.5956 10.4007 LDB: ============= START OF LOAD BALANCING ============== 3212.49 LDB: ============== END OF LOAD BALANCING =============== 3212.49 LDB: =============== DONE WITH MIGRATION ================ 3212.49 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3212.83 LDB: Largest compute 3009 load 0.041378 is 13.8% of average load 0.299772 LDB: Average compute 0.010213 is 3.4% of average load 0.299772 LDB: TIME 3212.83 LOAD: AVG 0.299772 MAX 0.337566 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3212.84 LOAD: AVG 0.299772 MAX 0.337566 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3212.84 LOAD: AVG 0.299772 MAX 0.316179 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3212.84 LDB: =============== DONE WITH MIGRATION ================ 3212.85 Info: useSync: 1 useProxySync: 0 PRESSURE: 42851500 31.3145 -154.312 -258.372 -154.312 -607.011 51.0453 -258.372 51.0453 -539.458 GPRESSURE: 42851500 -35.4907 -2.21785 -232.405 -104.398 -427.115 -149.026 -180.429 236.674 -609.5 PRESSAVG: 42851500 -7.21824 63.2629 10.0216 63.2629 -9.74756 25.5783 10.0216 25.5783 -4.72628 GPRESSAVG: 42851500 -9.31685 62.5929 11.8231 62.5333 -10.1335 26.3903 9.973 24.5016 -5.75932 TIMING: 42851500 CPU: 3213.94, 0.00858753/step Wall: 3213.94, 0.00858752/step, 17.0522 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42851500 1841.1553 10479.0131 6844.8069 80.9607 -67481.4348 -761.1378 0.0000 0.0000 22062.1068 -26934.5298 311.8189 -48996.6365 -26757.8602 311.4401 -371.7180 -357.3685 311557.0490 -7.2307 -8.4032 PRESSURE: 42852000 36.0632 85.0671 82.6056 85.0671 -128.169 -443.623 82.6056 -443.623 78.5188 GPRESSURE: 42852000 -55.6438 130.008 78.014 69.4003 -105.516 -309.185 -176.425 -192.669 128.089 PRESSAVG: 42852000 18.7283 42.9732 -26.1181 42.9732 -52.9514 -25.2854 -26.1181 -25.2854 -12.7869 GPRESSAVG: 42852000 19.3739 42.2201 -28.2028 43.7678 -53.386 -24.8911 -26.3157 -24.0631 -12.6126 TIMING: 42852000 CPU: 3218.2, 0.00852108/step Wall: 3218.2, 0.00852108/step, 16.9191 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42852000 1847.5002 10373.3024 6845.5253 77.9674 -67766.5340 -740.6539 0.0000 0.0000 21969.3020 -27393.5905 310.5073 -49362.8925 -27219.3454 311.6367 -4.5289 -11.0238 310985.1910 -15.6700 -15.5416 PRESSURE: 42852500 -369.579 -181.416 -141.064 -181.416 100.957 -308.67 -141.064 -308.67 -361.334 GPRESSURE: 42852500 -457.952 147.052 -167.49 -111.558 182.827 -231.908 -57.1975 -479.991 -272.378 PRESSAVG: 42852500 5.89348 -4.38601 -48.058 -4.38601 -40.1223 9.41773 -48.058 9.41773 3.28402 GPRESSAVG: 42852500 5.88173 -4.96498 -47.5066 -4.72878 -41.0756 10.1894 -48.5844 7.19473 3.07268 TIMING: 42852500 CPU: 3222.48, 0.00854832/step Wall: 3222.48, 0.00854832/step, 16.972 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42852500 1858.1658 10258.8843 6783.8400 79.9003 -67692.2027 -680.2048 0.0000 0.0000 21875.8834 -27515.7337 309.1869 -49391.6171 -27352.3758 308.4607 -209.9851 -182.5008 310231.7466 -10.3149 -10.7071 LDB: ============= START OF LOAD BALANCING ============== 3226.16 LDB: ============== END OF LOAD BALANCING =============== 3226.16 LDB: =============== DONE WITH MIGRATION ================ 3226.16 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3226.5 LDB: Largest compute 98 load 0.040562 is 13.5% of average load 0.301383 LDB: Average compute 0.010267 is 3.4% of average load 0.301383 LDB: TIME 3226.51 LOAD: AVG 0.301383 MAX 0.329525 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3226.51 LOAD: AVG 0.301383 MAX 0.329525 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3226.51 LOAD: AVG 0.301383 MAX 0.317506 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3226.51 LDB: =============== DONE WITH MIGRATION ================ 3226.52 Info: useSync: 1 useProxySync: 0 PRESSURE: 42853000 -5.02074 -357.698 194.823 -357.698 258.536 223.554 194.823 223.554 -92.5239 GPRESSURE: 42853000 81.0532 -302.901 200.307 -338.777 410.139 78.4856 150.492 134.28 -244.483 PRESSAVG: 42853000 -2.13199 26.8433 7.79699 26.8433 47.4158 -18.7925 7.79699 -18.7925 -9.42966 GPRESSAVG: 42853000 -2.36708 28.3457 6.79675 27.6693 48.1112 -16.8182 8.09006 -16.0273 -10.4411 TIMING: 42853000 CPU: 3226.76, 0.00855541/step Wall: 3226.76, 0.00855541/step, 16.9849 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42853000 1905.0949 10372.0095 6808.4640 75.3617 -67817.3867 -693.9276 0.0000 0.0000 21913.7891 -27436.5952 309.7227 -49350.3843 -27270.1166 308.8558 53.6639 82.2365 310328.0735 11.9514 11.7677 PRESSURE: 42853500 140.702 -55.7385 8.05904 -55.7385 -16.8725 -288.318 8.05904 -288.318 -568.033 GPRESSURE: 42853500 -32.9544 -83.1807 110.491 193.674 183.971 -316.728 0.807845 -205.874 -528.492 PRESSAVG: 42853500 43.7311 0.672311 32.1283 0.672311 27.341 2.33979 32.1283 2.33979 3.62098 GPRESSAVG: 42853500 43.1818 -0.546132 34.2199 -0.360129 27.5317 2.66755 32.5434 3.50565 3.50216 TIMING: 42853500 CPU: 3231.02, 0.00852261/step Wall: 3231.02, 0.00852261/step, 16.9186 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42853500 1940.7277 10466.1336 6835.9169 86.0879 -67975.5201 -608.9965 0.0000 0.0000 21976.8860 -27278.7644 310.6144 -49255.6504 -27100.3525 310.7319 -148.0680 -125.8252 309972.8983 24.8977 24.7385 PRESSURE: 42854000 168.017 257.6 -325.736 257.6 -8.72494 -241.568 -325.736 -241.568 -210.251 GPRESSURE: 42854000 90.4403 155.422 -286.381 245.367 71.1503 -176.425 -67.1811 -61.2121 -121.667 PRESSAVG: 42854000 -44.7911 3.92938 -66.1805 3.92938 29.7645 -21.5857 -66.1805 -21.5857 30.9204 GPRESSAVG: 42854000 -46.2619 4.33239 -67.0358 1.36452 29.937 -21.1357 -64.1469 -23.0295 30.1202 TIMING: 42854000 CPU: 3235.26, 0.00848908/step Wall: 3235.26, 0.00848908/step, 16.8508 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42854000 1879.0316 10372.9867 6830.6764 82.7434 -67961.3131 -497.1969 0.0000 0.0000 21897.4253 -27395.6466 309.4914 -49293.0719 -27219.0781 310.5837 -16.9863 13.3078 309011.1033 5.2979 4.5985 LDB: ============= START OF LOAD BALANCING ============== 3239.8 LDB: ============== END OF LOAD BALANCING =============== 3239.8 LDB: =============== DONE WITH MIGRATION ================ 3239.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3240.14 LDB: Largest compute 87 load 0.043431 is 14.4% of average load 0.301329 LDB: Average compute 0.010290 is 3.4% of average load 0.301329 LDB: TIME 3240.14 LOAD: AVG 0.301329 MAX 0.326328 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3240.15 LOAD: AVG 0.301329 MAX 0.326328 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3240.15 LOAD: AVG 0.301329 MAX 0.317728 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3240.15 LDB: =============== DONE WITH MIGRATION ================ 3240.15 Info: useSync: 1 useProxySync: 0 PRESSURE: 42854500 8.41856 -171.848 -23.6277 -171.848 -186.494 -140.986 -23.6277 -140.986 -112.986 GPRESSURE: 42854500 193.514 -153.351 24.5002 -61.8081 -310.512 -24.8326 52.9167 -331.663 -77.9097 PRESSAVG: 42854500 17.4115 -48.7095 8.39651 -48.7095 -13.1299 -26.169 8.39651 -26.169 -3.32065 GPRESSAVG: 42854500 18.9209 -52.0502 9.23179 -48.5455 -14.2672 -27.4629 9.16017 -27.5042 -2.5568 TIMING: 42854500 CPU: 3239.54, 0.00855577/step Wall: 3239.54, 0.00855577/step, 16.982 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42854500 1890.7323 10249.3334 6865.6270 91.3120 -68015.7510 -614.0547 0.0000 0.0000 21985.0044 -27547.7966 310.7292 -49532.8010 -27368.1753 309.2144 -97.0204 -64.9693 309649.3057 0.3203 0.6990 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 -331.592 167.894 -463.65 167.894 -245.891 -204.501 -463.65 -204.501 -458.61 GPRESSURE: 42855000 -448.896 339.31 -379.666 145.886 -137.216 -190.951 -398.921 -179.29 -357.669 PRESSAVG: 42855000 10.0852 31.959 -11.3803 31.959 -68.6888 22.6741 -11.3803 22.6741 -6.90218 GPRESSAVG: 42855000 8.93164 32.7367 -11.2706 30.5287 -70.0458 21.0116 -10.7641 24.6961 -6.67475 TIMING: 42855000 CPU: 3243.8, 0.00851719/step Wall: 3243.8, 0.0085172/step, 16.9043 hours remaining, 3826.585938 MB of memory 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 1871.4680 10309.2901 6814.1140 90.6692 -67544.2676 -669.6199 0.0000 0.0000 21939.5302 -27188.8159 310.0865 -49128.3461 -27013.4956 309.9922 -345.3645 -314.5936 311348.4126 -21.8353 -22.5963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42855000 PRESSURE: 42855500 189.928 -83.4299 -120.996 -83.4299 -381.861 170.618 -120.996 170.618 371.097 GPRESSURE: 42855500 249.558 -112.554 -32.8892 -63.51 -191.376 375.479 8.39503 253.779 268.592 PRESSAVG: 42855500 71.1337 -9.31485 -34.6916 -9.31485 -40.115 9.64412 -34.6916 9.64412 -28.2566 GPRESSAVG: 42855500 71.5946 -10.9403 -33.6336 -10.2931 -41.9932 9.5725 -35.0453 11.3337 -26.4453 TIMING: 42855500 CPU: 3248.08, 0.00855908/step Wall: 3248.08, 0.00855908/step, 16.9862 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42855500 1842.2514 10300.5258 6812.9966 88.3477 -67975.2852 -489.4170 0.0000 0.0000 22036.6760 -27383.9045 311.4595 -49420.5806 -27200.3717 311.1242 59.7214 108.9249 310791.4915 0.9207 1.0521 LDB: ============= START OF LOAD BALANCING ============== 3253.45 LDB: ============== END OF LOAD BALANCING =============== 3253.45 LDB: =============== DONE WITH MIGRATION ================ 3253.45 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3253.79 LDB: Largest compute 278 load 0.039114 is 13.0% of average load 0.301531 LDB: Average compute 0.010261 is 3.4% of average load 0.301531 LDB: TIME 3253.8 LOAD: AVG 0.301531 MAX 0.332052 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3253.8 LOAD: AVG 0.301531 MAX 0.332052 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3253.8 LOAD: AVG 0.301531 MAX 0.317711 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3253.81 LDB: =============== DONE WITH MIGRATION ================ 3253.81 Info: useSync: 1 useProxySync: 0 PRESSURE: 42856000 628.376 542.913 -113.753 542.913 202.628 328.553 -113.753 328.553 -221.762 GPRESSURE: 42856000 534.827 554.813 -84.7118 137.247 306.952 378.415 -155.229 329.891 -192.549 PRESSAVG: 42856000 22.415 -13.2067 -43.114 -13.2067 13.3064 14.8204 -43.114 14.8204 37.4834 GPRESSAVG: 42856000 23.4504 -10.2165 -43.9579 -11.7558 11.9713 13.8422 -41.2572 11.822 36.3359 TIMING: 42856000 CPU: 3252.35, 0.00853681/step Wall: 3252.35, 0.00853681/step, 16.9408 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42856000 1847.7207 10244.4042 6819.8170 86.4833 -68169.1686 -411.8615 0.0000 0.0000 22152.5132 -27430.0916 313.0967 -49582.6049 -27263.7318 310.0092 203.0806 216.4099 311137.9389 24.4016 23.9192 PRESSURE: 42856500 266.96 40.0814 289.803 40.0814 78.1086 -18.001 289.803 -18.001 240.967 GPRESSURE: 42856500 262.404 -143.279 280.382 -4.01357 36.3276 11.2304 142.556 97.8332 291.331 PRESSAVG: 42856500 -25.2667 -13.4367 39.7504 -13.4367 16.8485 25.7812 39.7504 25.7812 15.0186 GPRESSAVG: 42856500 -26.5599 -12.4604 40.9136 -14.2072 15.1108 25.1939 39.0204 25.5471 14.22 TIMING: 42856500 CPU: 3256.57, 0.00845338/step Wall: 3256.57, 0.00845338/step, 16.7741 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42856500 1883.3167 10535.6848 6853.6569 89.0673 -67876.6320 -542.2716 0.0000 0.0000 21822.6851 -27234.4929 308.4350 -49057.1780 -27065.1552 310.6168 195.3454 196.6876 309851.0753 2.2001 0.9236 PRESSURE: 42857000 396.571 239.699 -52.0045 239.699 78.5437 302.32 -52.0045 302.32 -74.6402 GPRESSURE: 42857000 436.721 43.388 90.7383 76.4803 61.312 237.378 -175.042 195.816 -26.9805 PRESSAVG: 42857000 19.1974 -7.97323 3.12485 -7.97323 6.7699 -55.5544 3.12485 -55.5544 -15.6919 GPRESSAVG: 42857000 20.3913 -4.59481 1.26241 -9.11147 6.82127 -55.1616 3.52501 -53.7559 -16.9805 TIMING: 42857000 CPU: 3260.81, 0.00847771/step Wall: 3260.81, 0.00847771/step, 16.8212 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42857000 1850.2740 10321.4448 6828.8606 88.1636 -67840.2864 -549.4234 0.0000 0.0000 22001.5791 -27299.3877 310.9635 -49300.9668 -27129.7802 310.5904 133.4916 157.0176 310329.3934 3.4251 3.4107 PRESSURE: 42857500 -48.9406 7.87138 -468.587 7.87138 -293.011 -217.855 -468.587 -217.855 -33.2642 GPRESSURE: 42857500 -111.343 13.271 -448.369 112.177 -259.174 -74.1539 -258.917 -345.811 -10.9199 PRESSAVG: 42857500 33.3907 13.0888 -12.2941 13.0888 -31.7236 -13.4414 -12.2941 -13.4414 3.61677 GPRESSAVG: 42857500 31.8812 12.4386 -12.1267 14.6018 -32.4834 -13.9782 -10.6973 -13.5513 5.5422 TIMING: 42857500 CPU: 3265.04, 0.008456/step Wall: 3265.04, 0.008456/step, 16.7769 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42857500 1816.4336 10385.0338 6859.8333 91.4894 -67709.0115 -635.2178 0.0000 0.0000 22007.0346 -27184.4047 311.0406 -49191.4393 -27005.3180 309.5617 -125.0719 -127.1456 311757.0299 1.7613 1.6467 LDB: ============= START OF LOAD BALANCING ============== 3267.01 LDB: ============== END OF LOAD BALANCING =============== 3267.01 LDB: =============== DONE WITH MIGRATION ================ 3267.01 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3267.35 LDB: Largest compute 3196 load 0.038382 is 12.8% of average load 0.300331 LDB: Average compute 0.010228 is 3.4% of average load 0.300331 LDB: TIME 3267.35 LOAD: AVG 0.300331 MAX 0.324832 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3267.35 LOAD: AVG 0.300331 MAX 0.324832 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3267.36 LOAD: AVG 0.300331 MAX 0.31662 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3267.36 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3267.36 PRESSURE: 42858000 -244.34 250.089 152.027 250.089 -393.81 3.81459 152.027 3.81459 98.8462 GPRESSURE: 42858000 -224.781 134.456 154.86 252.034 -446.716 60.6799 21.8105 63.7497 120.99 PRESSAVG: 42858000 -27.7537 47.5283 -65.9596 47.5283 -4.12376 4.82541 -65.9596 4.82541 -25.2459 GPRESSAVG: 42858000 -27.5015 50.0894 -66.4107 48.2376 -4.84616 5.01598 -67.4131 3.72354 -25.7774 TIMING: 42858000 CPU: 3269.28, 0.00848742/step Wall: 3269.28, 0.00848742/step, 16.8381 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42858000 1890.4172 10344.4734 6876.2762 80.7297 -67860.5570 -560.1539 0.0000 0.0000 22219.9913 -27008.8230 314.0504 -49228.8143 -26823.2941 311.0181 -179.7678 -183.5024 312356.1770 -19.0411 -19.3750 PRESSURE: 42858500 109.999 283.122 -22.6318 283.122 270.69 35.9883 -22.6318 35.9883 -161.544 GPRESSURE: 42858500 146.453 309.946 -24.0223 360.944 254.133 154.406 47.6668 -250.319 -165.305 PRESSAVG: 42858500 2.55511 34.2879 69.6363 34.2879 -2.48527 -23.3974 69.6363 -23.3974 -5.56341 GPRESSAVG: 42858500 4.04305 34.8318 69.158 32.2384 -3.05385 -23.6764 68.3767 -24.7221 -5.47928 TIMING: 42858500 CPU: 3273.54, 0.00851718/step Wall: 3273.54, 0.00851718/step, 16.896 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42858500 1877.6214 10259.2283 6827.9035 81.2908 -67381.3101 -762.0149 0.0000 0.0000 21630.2815 -27466.9995 305.7156 -49097.2810 -27300.0295 310.2116 73.0484 78.4267 311285.4153 -1.8312 -1.4967 PRESSURE: 42859000 -233.922 -51.0151 271.511 -51.0151 -250.852 182.395 271.511 182.395 292.983 GPRESSURE: 42859000 -140.67 68.738 353.401 27.3835 -160.431 195.935 112.803 175.14 167.186 PRESSAVG: 42859000 -12.8561 44.5734 5.64881 44.5734 -15.9795 0.987537 5.64881 0.987537 18.389 GPRESSAVG: 42859000 -11.308 46.3476 6.34789 44.435 -14.185 2.49278 6.43216 1.00723 18.7113 TIMING: 42859000 CPU: 3277.79, 0.00849187/step Wall: 3277.79, 0.00849187/step, 16.8446 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42859000 1909.5778 10306.9345 6769.4800 82.7744 -67708.2866 -553.0580 0.0000 0.0000 21898.9632 -27293.6146 309.5131 -49192.5778 -27122.2221 309.0032 -63.9300 -44.6383 312172.2505 -3.4822 -2.2606 LDB: ============= START OF LOAD BALANCING ============== 3280.61 LDB: ============== END OF LOAD BALANCING =============== 3280.61 LDB: =============== DONE WITH MIGRATION ================ 3280.61 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3280.95 LDB: Largest compute 87 load 0.037754 is 12.5% of average load 0.300854 LDB: Average compute 0.010270 is 3.4% of average load 0.300854 LDB: TIME 3280.96 LOAD: AVG 0.300854 MAX 0.327726 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3280.96 LOAD: AVG 0.300854 MAX 0.327726 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3280.96 LOAD: AVG 0.300854 MAX 0.317069 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3280.96 LDB: =============== DONE WITH MIGRATION ================ 3280.96 Info: useSync: 1 useProxySync: 0 PRESSURE: 42859500 68.1173 -298.833 153.376 -298.833 42.6913 -33.2001 153.376 -33.2001 -532.019 GPRESSURE: 42859500 19.068 -152.218 262.861 -161.67 176.619 29.5768 253.933 -388.465 -502.112 PRESSAVG: 42859500 -35.4002 7.01339 26.3176 7.01339 64.4206 18.8062 26.3176 18.8062 -4.51072 GPRESSAVG: 42859500 -35.8476 7.10509 25.3314 8.22094 63.9936 18.9877 29.3402 16.8076 -3.3382 TIMING: 42859500 CPU: 3282.04, 0.00849443/step Wall: 3282.04, 0.00849443/step, 16.8485 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42859500 1863.2100 10501.1227 6866.1557 77.7065 -67884.0173 -458.0629 0.0000 0.0000 21844.0620 -27189.8233 308.7372 -49033.8853 -27019.7853 309.7027 -140.4036 -102.1416 313612.2069 8.1699 8.2693 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 154.562 -223.302 -14.5284 -223.302 540.974 27.6662 -14.5284 27.6662 183.356 GPRESSURE: 42860000 251.393 -386.568 64.2395 -96.0976 600.566 52.1437 69.9576 56.513 127.77 PRESSAVG: 42860000 -94.8462 -7.7089 2.29478 -7.7089 67.9251 -13.6677 2.29478 -13.6677 -29.1277 GPRESSAVG: 42860000 -96.6859 -5.1402 2.89135 -9.67574 67.472 -15.7595 2.58846 -11.8519 -28.9752 TIMING: 42860000 CPU: 3286.28, 0.00848863/step Wall: 3286.28, 0.00848863/step, 16.8358 hours remaining, 3826.585938 MB of memory 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 1898.5956 10384.0192 6863.5936 87.6498 -67927.3581 -413.8031 0.0000 0.0000 22032.5951 -27074.7078 311.4018 -49107.3029 -26903.2287 311.1631 292.9641 326.5762 311297.5666 -18.6829 -19.3964 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42860000 PRESSURE: 42860500 -572.879 -23.9698 63.2436 -23.9698 -310.001 7.86396 63.2436 7.86396 114.194 GPRESSURE: 42860500 -515.25 -46.1641 186.868 -111.925 -404.163 63.9602 20.2328 -0.566506 86.9473 PRESSAVG: 42860500 -29.2027 -18.9731 15.938 -18.9731 25.2832 -42.6367 15.938 -42.6367 11.4256 GPRESSAVG: 42860500 -28.9043 -18.8325 17.465 -17.6968 25.6809 -41.0442 13.1509 -41.2899 11.0147 TIMING: 42860500 CPU: 3290.54, 0.00851486/step Wall: 3290.54, 0.00851486/step, 16.8866 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42860500 1885.1429 10409.5646 6861.1705 86.6515 -67734.6515 -652.9007 0.0000 0.0000 21841.6016 -27303.4211 308.7024 -49145.0227 -27135.4924 311.0927 -256.2286 -277.4886 310743.4474 2.5020 2.5971 LDB: ============= START OF LOAD BALANCING ============== 3294.21 LDB: ============== END OF LOAD BALANCING =============== 3294.21 LDB: =============== DONE WITH MIGRATION ================ 3294.21 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3294.56 LDB: Largest compute 3191 load 0.037579 is 12.5% of average load 0.300814 LDB: Average compute 0.010255 is 3.4% of average load 0.300814 LDB: TIME 3294.56 LOAD: AVG 0.300814 MAX 0.326341 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3294.56 LOAD: AVG 0.300814 MAX 0.326341 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3294.56 LOAD: AVG 0.300814 MAX 0.317226 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3294.57 LDB: =============== DONE WITH MIGRATION ================ 3294.57 Info: useSync: 1 useProxySync: 0 PRESSURE: 42861000 -48.378 166.579 48.6484 166.579 -111.181 -287.435 48.6484 -287.435 -102.66 GPRESSURE: 42861000 -20.0051 126.253 146.181 223.473 -105.694 -256.003 37.8858 -352.958 -55.2208 PRESSAVG: 42861000 -15.4857 -14.9111 5.66319 -14.9111 32.217 -38.787 5.66319 -38.787 -42.5344 GPRESSAVG: 42861000 -14.6053 -12.8557 5.77807 -12.6419 29.765 -39.9737 9.50993 -37.4386 -40.665 TIMING: 42861000 CPU: 3294.81, 0.00854485/step Wall: 3294.81, 0.00854485/step, 16.9449 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42861000 1901.6581 10409.3878 6906.6392 91.5742 -67961.6863 -423.5391 0.0000 0.0000 21951.7567 -27124.2094 310.2593 -49075.9662 -26962.1482 310.2473 -87.4063 -60.3068 311010.9290 -8.6010 -8.5018 PRESSURE: 42861500 462.574 302.267 135.589 302.267 546.31 -319.387 135.589 -319.387 410.649 GPRESSURE: 42861500 528.55 174.893 -11.2274 406.571 527.119 -418.973 25.7388 -198.453 431.755 PRESSAVG: 42861500 1.44763 44.3311 3.77326 44.3311 12.6791 -6.56737 3.77326 -6.56737 10.9572 GPRESSAVG: 42861500 2.174 43.7162 4.5356 44.944 12.4341 -7.44669 3.86992 -7.57958 11.3978 TIMING: 42861500 CPU: 3299.06, 0.00850059/step Wall: 3299.06, 0.0085006/step, 16.856 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42861500 1840.9681 10394.0406 6877.4167 73.9881 -67972.4947 -443.8520 0.0000 0.0000 22034.5201 -27195.4133 311.4290 -49229.9333 -27021.6459 309.0387 473.1775 495.8080 311035.0515 8.3613 8.6686 PRESSURE: 42862000 351.625 -80.1158 -246.74 -80.1158 273.828 -253.641 -246.74 -253.641 -801.785 GPRESSURE: 42862000 227.622 -158.708 -281.487 -33.4134 226.884 -222.736 -498.972 -456.199 -623.012 PRESSAVG: 42862000 -28.6395 76.1593 10.2975 76.1593 38.1118 5.86742 10.2975 5.86742 -15.7976 GPRESSAVG: 42862000 -26.4294 75.3369 8.51487 72.803 38.355 6.15455 7.4212 7.28145 -16.272 TIMING: 42862000 CPU: 3303.3, 0.00848326/step Wall: 3303.3, 0.00848326/step, 16.8204 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42862000 1873.0857 10448.5451 6825.4605 93.1541 -67825.1549 -512.0241 0.0000 0.0000 22015.5835 -27081.3500 311.1614 -49096.9335 -26903.7274 310.9056 -58.7773 -56.1688 311417.1830 -2.1084 -1.4488 LDB: ============= START OF LOAD BALANCING ============== 3307.82 LDB: ============== END OF LOAD BALANCING =============== 3307.82 LDB: =============== DONE WITH MIGRATION ================ 3307.82 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3308.16 LDB: Largest compute 98 load 0.040965 is 13.7% of average load 0.299752 LDB: Average compute 0.010270 is 3.4% of average load 0.299752 LDB: TIME 3308.17 LOAD: AVG 0.299752 MAX 0.323569 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3308.17 LOAD: AVG 0.299752 MAX 0.323569 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3308.17 LOAD: AVG 0.299752 MAX 0.315966 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3308.17 LDB: =============== DONE WITH MIGRATION ================ 3308.17 Info: useSync: 1 useProxySync: 0 PRESSURE: 42862500 -463.392 -14.277 375.129 -14.277 177.603 82.9565 375.129 82.9565 -116.23 GPRESSURE: 42862500 -269.732 -83.9436 191.844 10.9436 135.046 194.757 297.968 161.548 -129.311 PRESSAVG: 42862500 47.2246 50.9933 10.31 50.9933 24.6708 24.9051 10.31 24.9051 29.647 GPRESSAVG: 42862500 46.3763 49.0835 9.69279 53.8856 25.5337 24.9537 9.90891 26.223 28.6403 TIMING: 42862500 CPU: 3307.56, 0.00852602/step Wall: 3307.56, 0.00852602/step, 16.904 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42862500 1863.2981 10391.8958 6818.1697 80.7810 -67925.3522 -486.6893 0.0000 0.0000 21962.5567 -27295.3402 310.4119 -49257.8968 -27115.4275 310.4235 -134.0063 -87.9991 310532.3469 33.8475 33.5167 PRESSURE: 42863000 -161.252 -220.401 257.951 -220.401 -71.0839 160.967 257.951 160.967 -805.792 GPRESSURE: 42863000 -173.987 59.9573 174.206 -54.6237 85.2239 72.0322 325.465 205.998 -917.06 PRESSAVG: 42863000 -122.625 79.5309 58.4958 79.5309 -2.49156 34.9819 58.4958 34.982 13.5526 GPRESSAVG: 42863000 -123.201 76.3763 58.9771 78.5731 -4.0537 34.2261 58.0723 33.6825 14.5003 TIMING: 42863000 CPU: 3311.8, 0.00846704/step Wall: 3311.8, 0.00846704/step, 16.7859 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42863000 1842.5660 10222.5385 6858.7607 87.7621 -67645.9868 -749.9403 0.0000 0.0000 21861.1687 -27523.1311 308.9789 -49384.2998 -27348.9954 308.9929 -346.0428 -335.2744 311671.7964 -37.1878 -37.5849 PRESSURE: 42863500 -670.299 -365.212 -303.202 -365.212 -583.958 219.005 -303.202 219.005 124.568 GPRESSURE: 42863500 -698.881 -105.065 -331.964 -321.412 -504.329 81.3002 -165.473 138.911 115.549 PRESSAVG: 42863500 -80.4853 18.9938 42.2967 18.9938 61.264 92.2345 42.2967 92.2345 -7.58432 GPRESSAVG: 42863500 -81.3378 21.5189 41.0219 18.9857 61.8323 92.5698 40.9128 92.5696 -8.24762 TIMING: 42863500 CPU: 3316.1, 0.00860003/step Wall: 3316.1, 0.00860003/step, 17.0484 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42863500 1804.3363 10380.0655 6797.9261 88.4611 -67678.2644 -761.3222 0.0000 0.0000 21820.3430 -27548.4546 308.4019 -49368.7976 -27373.7505 309.6083 -376.5630 -362.5537 311359.5052 -8.9352 -9.2510 LDB: ============= START OF LOAD BALANCING ============== 3321.48 LDB: ============== END OF LOAD BALANCING =============== 3321.48 LDB: =============== DONE WITH MIGRATION ================ 3321.48 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3321.82 LDB: Largest compute 3196 load 0.038998 is 13.0% of average load 0.300718 LDB: Average compute 0.010278 is 3.4% of average load 0.300718 LDB: TIME 3321.83 LOAD: AVG 0.300718 MAX 0.328805 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3321.83 LOAD: AVG 0.300718 MAX 0.328805 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3321.83 LOAD: AVG 0.300718 MAX 0.317234 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3321.83 LDB: =============== DONE WITH MIGRATION ================ 3321.84 Info: useSync: 1 useProxySync: 0 PRESSURE: 42864000 -610.04 -3.10515 192.162 -3.10515 -326.402 27.0716 192.162 27.0716 -158.577 GPRESSURE: 42864000 -551.011 -117.273 154.039 150.327 -151.096 -155.053 248.994 -37.8759 -304.345 PRESSAVG: 42864000 -55.6748 -8.77408 32.5235 -8.77408 26.8918 61.9195 32.5235 61.9195 20.8515 GPRESSAVG: 42864000 -54.2679 -8.23869 31.94 -5.70423 27.4641 62.6346 30.9352 60.3549 21.3945 TIMING: 42864000 CPU: 3320.38, 0.00855393/step Wall: 3320.38, 0.00855393/step, 16.9558 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42864000 1937.0250 10429.5759 6860.7034 85.8816 -67993.5453 -541.8762 0.0000 0.0000 21684.3884 -27537.8472 306.4804 -49222.2357 -27373.2934 307.9408 -365.0064 -335.4841 310989.5671 -2.6438 -1.8031 PRESSURE: 42864500 -428.726 101.718 467.443 101.718 -57.4468 66.8769 467.443 66.8769 74.0972 GPRESSURE: 42864500 -265.679 110.252 563.467 164.064 -194.668 79.6569 322.726 -22.4265 143.862 PRESSAVG: 42864500 -41.0716 -21.1319 -10.636 -21.1319 21.8864 -11.478 -10.636 -11.478 4.37129 GPRESSAVG: 42864500 -40.8881 -21.2975 -12.7791 -20.3211 22.2087 -14.1522 -10.7384 -13.1866 6.72842 TIMING: 42864500 CPU: 3324.62, 0.00848179/step Wall: 3324.62, 0.00848179/step, 16.8116 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42864500 1906.4614 10478.8122 6792.1960 75.7877 -67623.3297 -661.5854 0.0000 0.0000 21768.7037 -27262.9542 307.6721 -49031.6578 -27096.7896 309.3139 -137.3585 -105.4949 311370.9282 -4.9380 -3.9836 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 -82.0019 126.624 -407.533 126.624 87.4719 -441.902 -407.533 -441.902 -205.262 GPRESSURE: 42865000 -99.5939 180.893 -305.316 55.199 219.157 -394.757 -495.795 -259.264 -236.132 PRESSAVG: 42865000 -24.5853 51.6104 -43.6011 51.6104 -1.08469 -17.8237 -43.6011 -17.8237 -3.65826 GPRESSAVG: 42865000 -25.1768 52.7167 -43.7803 50.6083 0.00112168 -16.7556 -42.8456 -17.5355 -4.23269 TIMING: 42865000 CPU: 3328.84, 0.00845549/step Wall: 3328.84, 0.00845549/step, 16.7583 hours remaining, 3826.585938 MB of memory 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 1849.6724 10394.5856 6826.8568 93.7729 -67712.1483 -569.6429 0.0000 0.0000 22249.7314 -26867.1721 314.4708 -49116.9035 -26696.7838 311.1641 -66.5973 -38.8564 312173.1394 -9.7761 -9.8028 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42865000 PRESSURE: 42865500 -401.972 -233.898 -60.0194 -233.898 100.305 -140.479 -60.0194 -140.479 26.6449 GPRESSURE: 42865500 -264.955 -138 -121.236 -272.742 60.3123 -160.077 -162.354 29.8333 -20.3588 PRESSAVG: 42865500 20.4427 44.2882 -19.2901 44.2882 9.86694 14.1742 -19.2901 14.1742 15.1613 GPRESSAVG: 42865500 19.7796 44.2279 -18.1418 43.5571 11.1761 13.2847 -20.2815 12.3178 15.4778 TIMING: 42865500 CPU: 3333.09, 0.00848232/step Wall: 3333.09, 0.00848232/step, 16.8103 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42865500 1899.8103 10316.4962 6806.6554 86.9484 -67390.8024 -645.0401 0.0000 0.0000 22004.3385 -26921.5937 311.0025 -48925.9322 -26753.4402 311.9325 -91.6742 -75.0005 312051.7702 15.1570 15.4778 LDB: ============= START OF LOAD BALANCING ============== 3335.05 LDB: ============== END OF LOAD BALANCING =============== 3335.06 LDB: =============== DONE WITH MIGRATION ================ 3335.06 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3335.4 LDB: Largest compute 156 load 0.038716 is 12.9% of average load 0.301230 LDB: Average compute 0.010252 is 3.4% of average load 0.301230 LDB: TIME 3335.4 LOAD: AVG 0.30123 MAX 0.327759 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3335.4 LOAD: AVG 0.30123 MAX 0.327759 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3335.41 LOAD: AVG 0.30123 MAX 0.317449 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3335.41 LDB: =============== DONE WITH MIGRATION ================ 3335.41 Info: useSync: 1 useProxySync: 0 PRESSURE: 42866000 680.271 31.636 4.27281 31.636 -746.463 -125.912 4.27281 -125.912 -144.407 GPRESSURE: 42866000 648.27 225.917 157.788 12.017 -614.74 -111.885 -119.789 -35.9275 -185.42 PRESSAVG: 42866000 -28.6582 12.7195 2.48492 12.7195 -4.4946 11.938 2.48492 11.938 0.53004 GPRESSAVG: 42866000 -27.3182 13.8115 1.00705 14.4547 -4.65307 11.5752 2.75597 13.226 2.23221 TIMING: 42866000 CPU: 3337.34, 0.00850856/step Wall: 3337.34, 0.00850856/step, 16.8611 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42866000 1839.9301 10415.6044 6809.5676 85.4346 -67468.1364 -682.8141 0.0000 0.0000 21963.0268 -27037.3871 310.4186 -49000.4138 -26873.5582 311.0231 -70.1997 -50.6300 312013.3937 -10.8743 -9.9130 PRESSURE: 42866500 65.7694 -169.945 5.33773 -169.945 -285.103 273.825 5.33773 273.825 -58.1857 GPRESSURE: 42866500 -115.932 114.383 51.8161 -60.2716 -196.363 21.8297 -110.356 273.571 80.9199 PRESSAVG: 42866500 17.9859 29.8883 -32.8684 29.8883 12.2212 50.1787 -32.8684 50.1787 31.7463 GPRESSAVG: 42866500 17.3012 32.1718 -35.2154 26.5947 12.1291 50.3949 -33.6468 49.5545 30.9958 TIMING: 42866500 CPU: 3341.59, 0.00850625/step Wall: 3341.59, 0.00850625/step, 16.8554 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42866500 1909.9527 10305.0825 6833.3877 101.8051 -67352.3654 -775.8443 0.0000 0.0000 21929.2614 -27048.7204 309.9413 -48977.9817 -26876.1197 311.2189 -92.5063 -77.1250 311268.8799 20.6512 20.1420 PRESSURE: 42867000 369.805 -644.353 -456.413 -644.353 -33.4611 75.3585 -456.413 75.3585 -262.459 GPRESSURE: 42867000 274.857 -563.49 -315.768 -520.082 -12.0268 71.5683 -485.798 82.5266 -153.254 PRESSAVG: 42867000 40.9628 30.6762 -33.628 30.6762 -21.8671 6.50231 -33.628 6.50231 2.51745 GPRESSAVG: 42867000 38.7158 30.5709 -32.4857 33.5959 -21.6377 7.12193 -32.3167 4.22256 1.71992 TIMING: 42867000 CPU: 3345.84, 0.00849939/step Wall: 3345.84, 0.00849939/step, 16.8406 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42867000 1863.2420 10286.9597 6933.3235 85.6550 -67932.0590 -322.1429 0.0000 0.0000 22108.9693 -26976.0524 312.4813 -49085.0217 -26803.6175 310.5387 24.6283 36.5253 311795.5520 7.2044 6.2660 LDB: ============= START OF LOAD BALANCING ============== 3348.67 LDB: ============== END OF LOAD BALANCING =============== 3348.67 LDB: =============== DONE WITH MIGRATION ================ 3348.67 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3349.01 LDB: Largest compute 248 load 0.038339 is 12.7% of average load 0.301429 LDB: Average compute 0.010268 is 3.4% of average load 0.301429 LDB: TIME 3349.02 LOAD: AVG 0.301429 MAX 0.324822 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3349.02 LOAD: AVG 0.301429 MAX 0.324822 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3349.02 LOAD: AVG 0.301429 MAX 0.317777 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3349.02 LDB: =============== DONE WITH MIGRATION ================ 3349.02 Info: useSync: 1 useProxySync: 0 PRESSURE: 42867500 467.194 -51.0207 -46.7835 -51.0207 -24.5689 -211.788 -46.7835 -211.788 147.066 GPRESSURE: 42867500 379.179 -33.2918 -196.849 68.9953 84.1268 -178.757 -87.1806 -128.169 267.68 PRESSAVG: 42867500 -114.061 94.5714 -76.5668 94.5714 60.0471 41.2367 -76.5668 41.2367 13.5324 GPRESSAVG: 42867500 -114.395 95.3208 -78.598 94.3356 58.4898 39.284 -77.7871 41.0458 12.5352 TIMING: 42867500 CPU: 3350.1, 0.00850687/step Wall: 3350.1, 0.00850686/step, 16.8542 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42867500 1913.9712 10371.4280 6837.0776 68.9441 -67807.1117 -426.4173 0.0000 0.0000 22046.0890 -26996.0191 311.5925 -49042.1081 -26826.9334 310.0973 196.5640 243.6617 312111.0217 -13.4939 -14.4567 PRESSURE: 42868000 76.2367 -68.3384 223.224 -68.3384 -270.162 41.6207 223.224 41.6207 -505.333 GPRESSURE: 42868000 -38.5521 23.0783 329.971 124.227 -266.908 -207.23 96.0755 166.3 -278.64 PRESSAVG: 42868000 -33.2294 20.225 4.57867 20.225 35.6776 -26.2577 4.57867 -26.2577 9.87277 GPRESSAVG: 42868000 -32.541 20.5344 5.28075 21.4513 35.4273 -26.9948 5.55721 -26.279 10.2705 TIMING: 42868000 CPU: 3354.34, 0.00849708/step Wall: 3354.34, 0.00849708/step, 16.8337 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42868000 1882.0075 10258.5995 6863.4119 75.5612 -67625.9161 -645.0321 0.0000 0.0000 21933.0203 -27258.3478 309.9945 -49191.3681 -27079.0339 311.0691 -233.0861 -194.7000 310563.6278 4.1070 4.3856 PRESSURE: 42868500 -164.009 81.8444 405.915 81.8444 -35.585 -211.656 405.915 -211.656 391.491 GPRESSURE: 42868500 -249.464 106.278 435.665 -98.8372 -40.0159 -214.607 207.411 -126.109 527.376 PRESSAVG: 42868500 -21.1284 -12.2613 38.004 -12.2613 22.0196 -2.5536 38.004 -2.5536 -33.8135 GPRESSAVG: 42868500 -21.8317 -13.1103 37.8407 -13.426 21.4036 -1.50072 35.8327 -1.14271 -34.3049 TIMING: 42868500 CPU: 3358.58, 0.00847187/step Wall: 3358.58, 0.00847187/step, 16.7825 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42868500 1893.1197 10415.2315 6913.9614 88.6444 -67811.9746 -564.4353 0.0000 0.0000 22009.8383 -27055.6144 311.0802 -49065.4528 -26887.7995 311.3375 63.9657 79.2990 310413.2130 -10.9741 -11.5777 LDB: ============= START OF LOAD BALANCING ============== 3362.25 LDB: ============== END OF LOAD BALANCING =============== 3362.25 LDB: =============== DONE WITH MIGRATION ================ 3362.25 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3362.6 LDB: Largest compute 2961 load 0.041476 is 13.8% of average load 0.301526 LDB: Average compute 0.010270 is 3.4% of average load 0.301526 LDB: TIME 3362.6 LOAD: AVG 0.301526 MAX 0.326752 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3362.6 LOAD: AVG 0.301526 MAX 0.326752 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3362.6 LOAD: AVG 0.301526 MAX 0.31803 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3362.61 LDB: =============== DONE WITH MIGRATION ================ 3362.61 Info: useSync: 1 useProxySync: 0 PRESSURE: 42869000 75.9445 -43.0274 -447.169 -43.0274 -54.4759 -134.075 -447.169 -134.075 513.064 GPRESSURE: 42869000 104.454 -93.5326 -348.077 11.1895 154.136 -245.049 -359.939 -9.0561 359.778 PRESSAVG: 42869000 -12.5159 60.8157 108.41 60.8157 30.4753 -57.5283 108.41 -57.5283 -2.75512 GPRESSAVG: 42869000 -14.0651 61.7346 106.832 60.1056 31.7962 -55.5199 108.611 -60.3367 -4.0461 TIMING: 42869000 CPU: 3362.85, 0.00853947/step Wall: 3362.85, 0.00853947/step, 16.9153 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42869000 1877.9277 10320.3859 6840.5700 82.0030 -67658.4492 -535.0992 0.0000 0.0000 21770.1246 -27302.5372 307.6921 -49072.6618 -27130.6182 310.3722 178.1774 206.1225 311728.3688 5.0681 4.5617 PRESSURE: 42869500 -349.561 34.9023 103.384 34.9023 -430.354 99.3878 103.384 99.3878 -671.163 GPRESSURE: 42869500 -321.522 -86.6571 -3.9681 -256.322 -421.622 177.669 -3.50838 20.5438 -612.207 PRESSAVG: 42869500 -75.2141 41.6872 24.1237 41.6872 -0.677942 -1.21216 24.1237 -1.21216 10.8345 GPRESSAVG: 42869500 -75.77 42.3264 23.2341 41.3046 -2.29651 -1.66036 24.6128 -0.430126 12.2031 TIMING: 42869500 CPU: 3367.1, 0.00850291/step Wall: 3367.1, 0.00850291/step, 16.8417 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42869500 1825.9999 10396.5765 6860.1024 77.8995 -67684.4641 -620.8003 0.0000 0.0000 21793.7252 -27350.9609 308.0257 -49144.6861 -27187.9905 309.0893 -483.6927 -451.7838 311659.2657 -21.6859 -21.9544 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 -417.96 96.8274 372.835 96.8274 -359.805 -89.7709 372.835 -89.7709 -130.448 GPRESSURE: 42870000 -280.046 23.1794 321.031 -48.2638 -441.158 -77.1152 277.68 253.133 -128.251 PRESSAVG: 42870000 -20.6476 -1.57042 -0.922597 -1.57042 10.7384 -5.15684 -0.922597 -5.15684 7.21957 GPRESSAVG: 42870000 -20.7112 -1.51281 0.222617 -0.275444 12.1541 -6.32332 -1.0722 -4.88123 7.20295 TIMING: 42870000 CPU: 3371.37, 0.00853716/step Wall: 3371.37, 0.00853716/step, 16.9083 hours remaining, 3826.585938 MB of memory 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 1894.8027 10333.5967 6852.3700 80.6504 -67861.0859 -529.2234 0.0000 0.0000 22043.6714 -27185.2181 311.5584 -49228.8895 -27008.0966 309.5693 -302.7379 -283.1514 312718.0472 -0.8965 -0.4514 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42870000 LDB: ============= START OF LOAD BALANCING ============== 3375.9 LDB: ============== END OF LOAD BALANCING =============== 3375.9 LDB: =============== DONE WITH MIGRATION ================ 3375.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3376.24 LDB: Largest compute 167 load 0.039595 is 13.2% of average load 0.300427 LDB: Average compute 0.010249 is 3.4% of average load 0.300427 LDB: TIME 3376.24 LOAD: AVG 0.300427 MAX 0.336298 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3376.24 LOAD: AVG 0.300427 MAX 0.336298 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3376.25 LOAD: AVG 0.300427 MAX 0.316485 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3376.25 LDB: =============== DONE WITH MIGRATION ================ 3376.25 Info: useSync: 1 useProxySync: 0 PRESSURE: 42870500 258.055 287.687 83.3627 287.687 418.894 -235.108 83.3627 -235.108 327.438 GPRESSURE: 42870500 305.793 226.427 78.7092 265.321 405.538 -286.533 61.1482 -98.4567 353.049 PRESSAVG: 42870500 -27.3794 -0.616829 6.96709 -0.616829 14.8065 -25.8741 6.96709 -25.8741 -6.11335 GPRESSAVG: 42870500 -26.5988 0.900077 5.71592 -1.81465 13.1627 -24.706 7.1313 -24.1595 -4.68998 TIMING: 42870500 CPU: 3375.65, 0.00855144/step Wall: 3375.65, 0.00855144/step, 16.9354 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42870500 1848.2388 10326.5668 6784.9135 74.7345 -67695.8873 -565.6730 0.0000 0.0000 21938.3450 -27288.7616 310.0697 -49227.1067 -27113.9379 310.2613 334.7956 354.7934 311121.6930 -6.2288 -6.0420 PRESSURE: 42871000 359.387 239.962 -264.259 239.962 201.568 -254.383 -264.259 -254.383 355.208 GPRESSURE: 42871000 450.577 142.661 -198.872 73.006 183.409 -259.321 -209.818 -261.199 286.363 PRESSAVG: 42871000 3.62789 26.8744 -43.0263 26.8744 -49.0497 -26.9322 -43.0263 -26.9322 -19.387 GPRESSAVG: 42871000 3.88397 25.0244 -44.5591 24.0373 -48.3369 -27.5361 -43.1164 -27.1556 -18.9103 TIMING: 42871000 CPU: 3379.9, 0.00850182/step Wall: 3379.9, 0.00850182/step, 16.836 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42871000 1854.0417 10260.7882 6859.5750 76.1026 -67876.0721 -363.4482 0.0000 0.0000 21884.3341 -27304.6787 309.3063 -49189.0128 -27135.8277 308.7036 305.3878 306.7834 312064.8307 -21.6029 -21.1211 PRESSURE: 42871500 107.921 82.3607 -353.063 82.3607 267.02 362.915 -353.063 362.915 -348.866 GPRESSURE: 42871500 -17.6746 25.8136 -528.222 94.4588 209.214 359.671 -249.999 430.334 -167.806 PRESSAVG: 42871500 -4.37144 15.1916 -35.889 15.1916 9.96599 -11.4019 -35.889 -11.4019 -5.0663 GPRESSAVG: 42871500 -4.78983 17.4503 -36.0275 13.5228 10.9912 -12.4629 -33.6101 -11.0887 -5.47904 TIMING: 42871500 CPU: 3384.14, 0.00847948/step Wall: 3384.14, 0.00847947/step, 16.7905 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42871500 1822.2711 10422.3715 6810.7663 72.4386 -67866.7971 -393.2358 0.0000 0.0000 21879.0098 -27253.1756 309.2311 -49132.1854 -27080.5600 309.4951 8.6915 7.9111 311817.1532 0.1761 0.2408 LDB: ============= START OF LOAD BALANCING ============== 3389.52 LDB: ============== END OF LOAD BALANCING =============== 3389.52 LDB: =============== DONE WITH MIGRATION ================ 3389.52 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3389.86 LDB: Largest compute 1480 load 0.039613 is 13.1% of average load 0.302306 LDB: Average compute 0.010264 is 3.4% of average load 0.302306 LDB: TIME 3389.87 LOAD: AVG 0.302306 MAX 0.334411 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3389.87 LOAD: AVG 0.302306 MAX 0.334411 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3389.87 LOAD: AVG 0.302306 MAX 0.318663 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3389.87 LDB: =============== DONE WITH MIGRATION ================ 3389.88 Info: useSync: 1 useProxySync: 0 PRESSURE: 42872000 52.0237 618.234 236.271 618.234 -157.173 143.283 236.271 143.283 -136.08 GPRESSURE: 42872000 250.138 478.889 156.928 612.228 -220.965 144.086 461.541 -7.63909 -221.003 PRESSAVG: 42872000 35.9587 60.7472 12.9413 60.7472 -18.5557 40.3899 12.9413 40.3899 -15.2978 GPRESSAVG: 42872000 36.2868 58.6568 15.5929 60.3361 -18.6851 39.3476 11.2222 38.3707 -16.4344 TIMING: 42872000 CPU: 3388.42, 0.0085588/step Wall: 3388.42, 0.0085588/step, 16.9464 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42872000 1894.3945 10370.2142 6832.5828 80.6348 -67838.6547 -580.4962 0.0000 0.0000 21965.1010 -27276.2235 310.4479 -49241.3246 -27116.8090 309.9887 -80.4096 -63.9435 311263.1807 0.7017 0.3891 PRESSURE: 42872500 105.163 38.2703 150.841 38.2703 -125.895 71.457 150.841 71.457 -28.1966 GPRESSURE: 42872500 207.648 -112.506 82.2977 126.443 -158.17 161.432 115.886 163.754 -23.1076 PRESSAVG: 42872500 -2.59439 69.4607 0.355868 69.4607 -29.6949 55.2325 0.355868 55.2325 -12.8234 GPRESSAVG: 42872500 -2.73431 71.3509 0.3989 69.9613 -27.775 55.082 0.852638 52.8441 -14.9088 TIMING: 42872500 CPU: 3392.69, 0.00854733/step Wall: 3392.69, 0.00854733/step, 16.9225 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42872500 1885.7487 10278.1813 6842.9572 83.8860 -67830.2086 -545.3808 0.0000 0.0000 22077.6912 -27207.1250 312.0392 -49284.8162 -27031.0758 310.5730 -16.3095 8.7899 311296.0371 -15.0376 -15.1394 PRESSURE: 42873000 46.6017 -7.88828 -84.3787 -7.88828 -134.009 42.0783 -84.3787 42.0783 -186.846 GPRESSURE: 42873000 24.055 125.967 9.77116 -92.7876 -20.7226 -185.864 -147.44 81.3792 -281.409 PRESSAVG: 42873000 17.3138 13.7052 13.3683 13.7052 25.9346 36.947 13.3683 36.947 -13.2846 GPRESSAVG: 42873000 17.0324 12.6018 15.5089 13.7577 25.0075 33.0962 13.6359 37.1803 -12.2997 TIMING: 42873000 CPU: 3396.98, 0.00858907/step Wall: 3396.98, 0.00858907/step, 17.004 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42873000 1869.3985 10312.6931 6897.8943 72.0539 -67477.1691 -728.9346 0.0000 0.0000 21829.8139 -27224.2501 308.5358 -49054.0640 -27053.9562 310.3962 -91.4178 -92.6922 310471.1977 9.9880 9.9134 PRESSURE: 42873500 395.512 129.836 233.707 129.836 130.127 -397.373 233.707 -397.373 378.56 GPRESSURE: 42873500 403.326 143.22 246.431 351.659 159.952 -425.647 289.162 -360.37 422.425 PRESSAVG: 42873500 -36.1465 49.551 7.22355 49.551 -41.5164 23.4601 7.22355 23.4601 -45.4692 GPRESSAVG: 42873500 -34.8263 48.3497 5.2818 51.8542 -41.7497 24.0158 9.08429 22.4638 -44.9857 TIMING: 42873500 CPU: 3401.26, 0.0085577/step Wall: 3401.26, 0.0085577/step, 16.9407 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42873500 1856.2177 10301.4958 6876.1836 86.1414 -67793.2265 -537.3681 0.0000 0.0000 22062.6661 -27147.8902 311.8268 -49210.5563 -26974.0182 310.8338 301.3998 328.5677 311450.2401 -41.0440 -40.5206 LDB: ============= START OF LOAD BALANCING ============== 3403.23 LDB: ============== END OF LOAD BALANCING =============== 3403.23 LDB: =============== DONE WITH MIGRATION ================ 3403.24 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3403.58 LDB: Largest compute 130 load 0.040447 is 13.4% of average load 0.300927 LDB: Average compute 0.010253 is 3.4% of average load 0.300927 LDB: TIME 3403.58 LOAD: AVG 0.300927 MAX 0.325951 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3403.58 LOAD: AVG 0.300927 MAX 0.325951 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3403.59 LOAD: AVG 0.300927 MAX 0.317424 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3403.59 LDB: =============== DONE WITH MIGRATION ================ 3403.59 Info: useSync: 1 useProxySync: 0 PRESSURE: 42874000 144.784 -118.877 -55.5791 -118.877 196.948 -421.332 -55.5791 -421.332 103.384 GPRESSURE: 42874000 41.7844 -95.1897 -59.543 132.823 225.177 -204.99 -4.96614 -83.239 166.371 PRESSAVG: 42874000 -31.3524 76.5226 24.6807 76.5226 55.4683 -23.2248 24.6807 -23.2248 9.18428 GPRESSAVG: 42874000 -31.4187 75.9915 25.0217 76.5037 53.9184 -23.0457 22.5449 -22.1453 8.78785 TIMING: 42874000 CPU: 3405.54, 0.00855006/step Wall: 3405.54, 0.00855006/step, 16.9244 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42874000 1888.5602 10352.9650 6800.0913 73.1286 -67559.0370 -713.2584 0.0000 0.0000 21924.5836 -27232.9667 309.8752 -49157.5503 -27060.3029 310.3996 148.3719 144.4440 311663.8736 11.1001 10.4292 PRESSURE: 42874500 317.208 -56.3668 -512.067 -56.3668 -15.876 -341.634 -512.067 -341.634 -66.6571 GPRESSURE: 42874500 239.294 118.299 -438.303 231.323 101.537 -285.527 -337.879 -397.32 -25.7561 PRESSAVG: 42874500 -60.6773 -1.21216 10.9376 -1.21216 18.0126 -41.7932 10.9376 -41.7932 -17.7503 GPRESSAVG: 42874500 -60.1752 -0.691426 12.329 -2.26675 17.7439 -40.5002 10.3716 -43.6429 -18.0642 TIMING: 42874500 CPU: 3409.77, 0.00846575/step Wall: 3409.77, 0.00846575/step, 16.7563 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42874500 1867.7101 10222.3711 6782.2577 87.2190 -67614.6408 -619.0391 0.0000 0.0000 21825.3554 -27448.7666 308.4728 -49274.1220 -27279.1373 309.3715 78.2248 105.0251 311991.5461 -20.1383 -20.1652 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 -354.941 275.286 21.7279 275.286 160.346 328.352 21.7279 328.352 -341.966 GPRESSURE: 42875000 -350.11 255.456 71.1382 154.387 194.086 362.93 46.0023 140.908 -410.453 PRESSAVG: 42875000 -48.4554 30.3281 59.9644 30.3281 -3.73058 -14.3449 59.9644 -14.3449 16.7487 GPRESSAVG: 42875000 -49.5894 28.033 58.3376 28.7959 -2.86897 -15.3239 61.9832 -13.9925 15.2152 TIMING: 42875000 CPU: 3414.03, 0.00852221/step Wall: 3414.03, 0.00852221/step, 16.8669 hours remaining, 3826.585938 MB of memory 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 1838.4801 10305.2853 6823.3217 85.6239 -67766.9125 -658.9692 0.0000 0.0000 21896.2011 -27476.9696 309.4741 -49373.1707 -27292.6302 309.0814 -178.8539 -188.8255 312349.0511 -11.8124 -12.4144 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42875000 LDB: ============= START OF LOAD BALANCING ============== 3416.86 LDB: ============== END OF LOAD BALANCING =============== 3416.86 LDB: =============== DONE WITH MIGRATION ================ 3416.86 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3417.2 LDB: Largest compute 130 load 0.042425 is 14.1% of average load 0.300950 LDB: Average compute 0.010221 is 3.4% of average load 0.300950 LDB: TIME 3417.2 LOAD: AVG 0.30095 MAX 0.322022 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3417.2 LOAD: AVG 0.30095 MAX 0.322022 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3417.2 LOAD: AVG 0.30095 MAX 0.317388 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3417.2 LDB: =============== DONE WITH MIGRATION ================ 3417.21 Info: useSync: 1 useProxySync: 0 PRESSURE: 42875500 758.4 37.0373 -287.685 37.0373 332.266 -417.048 -287.685 -417.048 -126.049 GPRESSURE: 42875500 671.767 14.2844 -198.425 71.9321 289.234 -381.77 -273.519 -383.373 110.675 PRESSAVG: 42875500 46.2749 5.91867 3.07636 5.91867 -27.4803 4.31557 3.07637 4.31557 11.313 GPRESSAVG: 42875500 45.219 6.64953 4.12711 6.07003 -28.0677 5.18956 4.61668 5.09799 12.1611 TIMING: 42875500 CPU: 3418.29, 0.00852051/step Wall: 3418.29, 0.0085205/step, 16.8623 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42875500 1851.0176 10315.8724 6836.8687 80.3413 -67924.7219 -594.2882 0.0000 0.0000 22132.7394 -27302.1707 312.8172 -49434.9101 -27117.6608 309.6919 321.5389 357.2251 310660.6799 10.0359 9.7708 PRESSURE: 42876000 -599.351 -431.901 2.34478 -431.901 27.864 184.995 2.34478 184.995 -281.953 GPRESSURE: 42876000 -648.358 -302.346 32.4639 -499.985 166.966 272.213 291.444 197.209 -284.876 PRESSAVG: 42876000 4.63166 -5.78711 -23.4012 -5.78711 -34.3848 30.728 -23.4012 30.728 -27.7805 GPRESSAVG: 42876000 4.87869 -5.17049 -22.9937 -5.83643 -33.1721 30.1301 -25.9595 33.1891 -29.8453 TIMING: 42876000 CPU: 3422.55, 0.00852405/step Wall: 3422.55, 0.00852405/step, 16.8681 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42876000 1813.1238 10310.9563 6897.0270 93.5824 -67722.1765 -707.9094 0.0000 0.0000 21887.1794 -27428.2170 309.3466 -49315.3964 -27254.2306 310.1950 -284.4800 -255.4225 311796.4066 -19.1779 -19.3796 PRESSURE: 42876500 -38.8783 349.133 94.0514 349.133 -457.476 -163.559 94.0514 -163.559 386.939 GPRESSURE: 42876500 62.701 236.579 -46.4354 347.439 -400.877 -70.1311 248.082 -165.169 339.563 PRESSAVG: 42876500 15.5812 2.17864 -43.1583 2.17864 -21.7107 -43.7888 -43.1583 -43.7888 -8.98786 GPRESSAVG: 42876500 16.0849 1.41713 -42.8547 2.97918 -23.0718 -43.4853 -43.4028 -44.6617 -8.11642 TIMING: 42876500 CPU: 3426.81, 0.00851186/step Wall: 3426.81, 0.00851186/step, 16.8428 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42876500 1886.9644 10314.4852 6869.3268 71.5281 -67588.0990 -715.9340 0.0000 0.0000 21908.5460 -27253.1824 309.6486 -49161.7284 -27069.1631 309.8845 -36.4715 0.4623 311320.0471 -5.0391 -5.0344 LDB: ============= START OF LOAD BALANCING ============== 3430.48 LDB: ============== END OF LOAD BALANCING =============== 3430.48 LDB: =============== DONE WITH MIGRATION ================ 3430.48 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3430.83 LDB: Largest compute 3088 load 0.038891 is 12.9% of average load 0.302493 LDB: Average compute 0.010283 is 3.4% of average load 0.302493 LDB: TIME 3430.83 LOAD: AVG 0.302493 MAX 0.3283 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3430.83 LOAD: AVG 0.302493 MAX 0.3283 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3430.83 LOAD: AVG 0.302493 MAX 0.319054 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3430.84 LDB: =============== DONE WITH MIGRATION ================ 3430.84 Info: useSync: 1 useProxySync: 0 PRESSURE: 42877000 -177.681 154.951 -43.2761 154.951 351.088 85.9865 -43.2761 85.9865 454.197 GPRESSURE: 42877000 -173.687 87.2587 -153.883 -27.3579 456.9 164.242 -116.301 106.7 373.209 PRESSAVG: 42877000 -29.8187 91.0056 -38.9496 91.0056 31.3778 -0.937357 -38.9496 -0.937357 10.335 GPRESSAVG: 42877000 -30.2068 92.1038 -38.9713 90.1184 31.9044 -2.85265 -40.1056 -0.718836 8.58522 TIMING: 42877000 CPU: 3431.08, 0.00854023/step Wall: 3431.08, 0.00854023/step, 16.8978 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42877000 1845.5607 10348.6522 6815.6675 82.8918 -68041.6816 -523.7577 0.0000 0.0000 22156.1284 -27316.5388 313.1478 -49472.6672 -27141.1282 310.4585 209.2010 218.8073 310187.8419 3.9647 3.4276 PRESSURE: 42877500 172.777 -130.633 49.4259 -130.633 292.499 260.977 49.4259 260.977 141.357 GPRESSURE: 42877500 246.321 -145.343 22.2675 -123.445 181.906 183.321 255.369 465.989 208.614 PRESSAVG: 42877500 42.0176 31.3341 29.4095 31.3341 -37.7525 20.9334 29.4095 20.9334 20.3841 GPRESSAVG: 42877500 42.7877 31.1598 28.2146 28.712 -39.2838 22.3396 30.2008 20.892 20.4844 TIMING: 42877500 CPU: 3435.34, 0.00851482/step Wall: 3435.34, 0.00851482/step, 16.8463 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42877500 1811.8247 10440.3466 6847.3499 82.4435 -67645.4589 -645.3786 0.0000 0.0000 21989.0592 -27119.8137 310.7865 -49108.8728 -26947.1273 310.9349 202.2110 212.2803 310729.4968 8.2164 7.9961 PRESSURE: 42878000 -444.809 287.591 -161.909 287.591 -81.4752 50.1712 -161.909 50.1712 -154.612 GPRESSURE: 42878000 -374.501 366.647 -225.553 459.359 82.9994 211.392 9.60856 4.30221 -351.436 PRESSAVG: 42878000 31.31 53.8761 -0.664694 53.8761 -22.7199 37.107 -0.664694 37.107 -8.58055 GPRESSAVG: 42878000 31.2926 53.2817 1.7279 56.5565 -21.4544 39.4785 1.96055 35.5249 -8.70745 TIMING: 42878000 CPU: 3439.59, 0.00850577/step Wall: 3439.59, 0.00850577/step, 16.8272 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42878000 1916.0624 10338.7494 6874.2267 75.5911 -67920.4084 -555.5525 0.0000 0.0000 21908.0759 -27363.2555 309.6419 -49271.3314 -27189.2914 310.5755 -226.9656 -214.3125 310671.6610 0.0032 0.3769 LDB: ============= START OF LOAD BALANCING ============== 3444.12 LDB: ============== END OF LOAD BALANCING =============== 3444.12 LDB: =============== DONE WITH MIGRATION ================ 3444.12 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3444.46 LDB: Largest compute 1106 load 0.040346 is 13.4% of average load 0.300797 LDB: Average compute 0.010250 is 3.4% of average load 0.300797 LDB: TIME 3444.46 LOAD: AVG 0.300797 MAX 0.324922 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3444.46 LOAD: AVG 0.300797 MAX 0.324922 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3444.46 LOAD: AVG 0.300797 MAX 0.316898 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3444.47 LDB: =============== DONE WITH MIGRATION ================ 3444.47 Info: useSync: 1 useProxySync: 0 PRESSURE: 42878500 -273.164 -485.451 -158.579 -485.451 -135.138 -51.4217 -158.579 -51.4217 -142.321 GPRESSURE: 42878500 -302.178 -396.366 -160.625 -258.701 -1.08042 7.80963 -97.5801 -191.021 -116.146 PRESSAVG: 42878500 27.5146 8.08556 -12.3824 8.08556 -43.7818 -3.42663 -12.3824 -3.42663 -27.317 GPRESSAVG: 42878500 26.949 7.86834 -14.2982 10.2377 -44.7985 -4.34674 -11.7294 -2.52998 -26.949 TIMING: 42878500 CPU: 3443.85, 0.00852081/step Wall: 3443.85, 0.00852081/step, 16.8558 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42878500 1853.8609 10349.4665 6779.3020 86.4859 -67776.2459 -630.7973 0.0000 0.0000 21910.6932 -27427.2347 309.6789 -49337.9279 -27244.7472 309.8101 -183.5410 -139.8012 311586.7052 -14.5281 -14.9328 PRESSURE: 42879000 238.586 -244.745 -254.151 -244.745 -121.705 210.224 -254.151 210.224 539.015 GPRESSURE: 42879000 105.338 -199.151 -203.433 -259.733 -39.681 252.064 -313.986 43.1548 612.282 PRESSAVG: 42879000 9.02023 -8.8901 6.93546 -8.8901 -66.3208 35.709 6.93546 35.709 24.2792 GPRESSAVG: 42879000 8.97297 -8.44425 6.56354 -11.3746 -67.7089 34.1666 7.42503 36.3716 22.4696 TIMING: 42879000 CPU: 3448.14, 0.00857062/step Wall: 3448.14, 0.00857062/step, 16.9532 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42879000 1859.1232 10269.0504 6906.2570 84.6124 -67845.4155 -541.0175 0.0000 0.0000 21994.9423 -27272.4478 310.8697 -49267.3901 -27093.9771 309.4347 218.6320 225.9796 312071.5080 -11.0071 -12.0888 PRESSURE: 42879500 399.325 71.2636 -118.407 71.2636 200.483 601.635 -118.407 601.635 -197.368 GPRESSURE: 42879500 409.873 95.1833 -196.611 260.2 227.657 538.692 12.5507 373.992 -124.229 PRESSAVG: 42879500 19.3138 36.4752 27.5387 36.4752 56.7953 58.4955 27.5387 58.4955 -7.68215 GPRESSAVG: 42879500 16.4298 38.3537 30.6146 36.4679 58.346 59.923 28.5176 58.6206 -9.03728 TIMING: 42879500 CPU: 3452.4, 0.00853506/step Wall: 3452.4, 0.00853506/step, 16.8816 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42879500 1813.6020 10418.0822 6836.4444 84.6163 -67928.4702 -569.8792 0.0000 0.0000 21837.5938 -27508.0108 308.6457 -49345.6046 -27334.1517 309.2558 134.1466 171.1002 311554.5751 22.8090 21.9128 LDB: ============= START OF LOAD BALANCING ============== 3457.79 LDB: ============== END OF LOAD BALANCING =============== 3457.79 LDB: =============== DONE WITH MIGRATION ================ 3457.79 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3458.13 LDB: Largest compute 140 load 0.038858 is 12.9% of average load 0.301965 LDB: Average compute 0.010305 is 3.4% of average load 0.301965 LDB: TIME 3458.14 LOAD: AVG 0.301965 MAX 0.327869 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3458.14 LOAD: AVG 0.301965 MAX 0.327869 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3458.14 LOAD: AVG 0.301965 MAX 0.318538 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3458.14 LDB: =============== DONE WITH MIGRATION ================ 3458.15 Info: useSync: 1 useProxySync: 0 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 327.213 55.8627 -49.8155 55.8627 -83.3815 381.02 -49.8155 381.02 299.753 GPRESSURE: 42880000 336.469 66.9301 -178.57 73.1281 60.1584 452.406 -145.393 412.393 148.735 PRESSAVG: 42880000 -121.706 61.4024 -14.9338 61.4024 100.169 5.46886 -14.9338 5.46886 18.5341 GPRESSAVG: 42880000 -120.427 58.2414 -14.6546 61.7992 98.4084 2.38084 -15.0885 6.39938 16.6946 TIMING: 42880000 CPU: 3456.7, 0.00859079/step Wall: 3456.7, 0.00859079/step, 16.9907 hours remaining, 3826.585938 MB of memory 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 1876.8421 10407.0982 6858.9475 93.6135 -68147.7342 -521.7119 0.0000 0.0000 21915.0169 -27517.9279 309.7400 -49432.9448 -27344.4057 309.5267 181.1949 181.7875 308889.5666 -1.0009 -1.7745 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42880000 PRESSURE: 42880500 -165.654 -59.6293 -432.242 -59.6293 40.342 -386.027 -432.242 -386.027 -99.4741 GPRESSURE: 42880500 -91.0173 -79.6486 -92.4852 12.295 34.9806 -130.003 -478.125 -17.1549 -85.2926 PRESSAVG: 42880500 -9.80547 78.5667 -57.0633 78.5667 -13.1668 -17.3442 -57.0633 -17.3442 37.402 GPRESSAVG: 42880500 -9.28219 79.4708 -55.2567 78.3392 -11.9795 -16.6081 -56.544 -16.6188 36.9087 TIMING: 42880500 CPU: 3460.96, 0.00851835/step Wall: 3460.96, 0.00851835/step, 16.8462 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42880500 1912.7476 10438.9244 6773.2442 83.5896 -67933.6279 -428.6764 0.0000 0.0000 21755.6143 -27398.1842 307.4871 -49153.7984 -27227.1895 309.7618 -74.9286 -47.1098 311897.1767 4.8099 5.2157 PRESSURE: 42881000 -278.295 -131.673 -92.2491 -131.673 -612.489 19.537 -92.2491 19.537 -208.142 GPRESSURE: 42881000 -168.607 -7.1873 59.8889 -211.844 -520.059 -28.6758 -96.7393 -168.41 -385.115 PRESSAVG: 42881000 -92.6391 34.5616 -16.1196 34.5616 61.5136 -16.165 -16.1196 -16.165 -24.2322 GPRESSAVG: 42881000 -92.1093 37.1716 -16.682 36.23 62.2935 -16.256 -15.5483 -12.5036 -26.098 TIMING: 42881000 CPU: 3465.18, 0.00845125/step Wall: 3465.18, 0.00845125/step, 16.7124 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42881000 1894.7749 10447.4058 6888.9845 88.3020 -67887.3546 -540.6763 0.0000 0.0000 22102.9040 -27005.6598 312.3955 -49108.5638 -26836.4522 311.7197 -366.3087 -357.9270 312168.7487 -18.4526 -18.6379 PRESSURE: 42881500 -494.246 173.99 -180.08 173.99 -368.422 100.354 -180.08 100.354 -179.164 GPRESSURE: 42881500 -293.874 -19.9315 -154.668 49.5095 -437.088 36.049 -155.502 42.5991 -346.708 PRESSAVG: 42881500 -31.7194 27.5616 -1.92104 27.5616 28.462 -56.1623 -1.92104 -56.1623 20.8142 GPRESSAVG: 42881500 -32.0801 24.7043 -2.39639 28.457 26.5126 -54.2007 -0.610214 -55.5399 22.3354 TIMING: 42881500 CPU: 3469.42, 0.0084768/step Wall: 3469.42, 0.0084768/step, 16.7617 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42881500 1924.0924 10315.6608 6822.3919 75.7099 -67875.1328 -638.2443 0.0000 0.0000 22046.9824 -27328.5397 311.6052 -49375.5221 -27155.6180 311.6967 -347.2776 -359.2234 310919.2124 5.8522 5.5893 LDB: ============= START OF LOAD BALANCING ============== 3471.39 LDB: ============== END OF LOAD BALANCING =============== 3471.39 LDB: =============== DONE WITH MIGRATION ================ 3471.39 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3471.73 LDB: Largest compute 121 load 0.039225 is 13.0% of average load 0.301600 LDB: Average compute 0.010264 is 3.4% of average load 0.301600 LDB: TIME 3471.73 LOAD: AVG 0.3016 MAX 0.326714 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3471.74 LOAD: AVG 0.3016 MAX 0.326714 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3471.74 LOAD: AVG 0.3016 MAX 0.317623 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3471.74 LDB: =============== DONE WITH MIGRATION ================ 3471.74 Info: useSync: 1 useProxySync: 0 PRESSURE: 42882000 74.1852 -405.028 119.885 -405.028 -769.562 -124.036 119.885 -124.036 -444.147 GPRESSURE: 42882000 -21.6407 -303.335 -74.835 -497.696 -651.562 -83.7013 254.081 -75.7748 -435.54 PRESSAVG: 42882000 -39.4023 20.51 -43.1637 20.51 34.7778 2.57829 -43.1637 2.57829 8.83573 GPRESSAVG: 42882000 -39.1293 19.8076 -46.0268 22.3036 33.7134 2.53222 -45.2647 3.17229 8.30725 TIMING: 42882000 CPU: 3473.7, 0.00856226/step Wall: 3473.7, 0.00856227/step, 16.9295 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42882000 1866.9452 10450.8431 6852.6995 92.5535 -68071.1448 -537.0313 0.0000 0.0000 22095.5710 -27249.5639 312.2919 -49345.1349 -27080.7824 310.5635 -379.8413 -369.5806 311611.4565 1.4037 0.9638 PRESSURE: 42882500 -192.101 -62.4099 294.101 -62.4099 368.108 -224.195 294.101 -224.195 -402.209 GPRESSURE: 42882500 -200.607 2.97337 161.421 -100.721 446.589 -183.154 426.536 -477.337 -453.871 PRESSAVG: 42882500 -0.715181 24.3751 12.6555 24.3751 20.271 -16.4607 12.6555 -16.4607 9.27537 GPRESSAVG: 42882500 -0.233109 25.9143 13.2223 20.8889 19.3809 -18.4901 11.7419 -17.4126 7.5708 TIMING: 42882500 CPU: 3478.02, 0.00862984/step Wall: 3478.02, 0.00862984/step, 17.0619 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42882500 1907.1022 10465.8652 6840.9940 86.9102 -68155.1943 -487.0504 0.0000 0.0000 22052.2030 -27289.1702 311.6790 -49341.3731 -27121.2137 310.6556 -75.4007 -69.2963 311504.6413 9.6104 8.9062 PRESSURE: 42883000 222.744 -476.079 76.8027 -476.079 -122.998 -170.657 76.8027 -170.657 -442.709 GPRESSURE: 42883000 47.9503 -407.829 20.0298 -513.817 -27.3707 -189.741 65.4921 -144.866 -322.26 PRESSAVG: 42883000 -50.0138 28.3595 -9.619 28.3595 -9.82062 -54.9211 -9.619 -54.9211 -26.3461 GPRESSAVG: 42883000 -52.6809 26.811 -9.59127 29.4794 -7.56229 -54.8785 -6.97181 -54.286 -27.0735 TIMING: 42883000 CPU: 3482.32, 0.00860594/step Wall: 3482.32, 0.00860594/step, 17.0135 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42883000 1883.8908 10493.3194 6801.8880 99.3755 -67670.4032 -710.6584 0.0000 0.0000 21842.8528 -27259.7352 308.7201 -49102.5879 -27088.2131 311.5219 -114.3210 -100.5601 312924.2751 -28.7268 -29.1056 LDB: ============= START OF LOAD BALANCING ============== 3485.16 LDB: ============== END OF LOAD BALANCING =============== 3485.16 LDB: =============== DONE WITH MIGRATION ================ 3485.16 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3485.5 LDB: Largest compute 2961 load 0.040394 is 13.4% of average load 0.301515 LDB: Average compute 0.010261 is 3.4% of average load 0.301515 LDB: TIME 3485.51 LOAD: AVG 0.301515 MAX 0.339668 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3485.51 LOAD: AVG 0.301515 MAX 0.339668 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3485.51 LOAD: AVG 0.301515 MAX 0.317994 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3485.52 LDB: =============== DONE WITH MIGRATION ================ 3485.52 Info: useSync: 1 useProxySync: 0 PRESSURE: 42883500 52.9994 -147.835 -15.8071 -147.835 383.215 -48.6673 -15.8071 -48.6673 857.63 GPRESSURE: 42883500 171.523 8.82599 124.049 -116.835 236.987 83.5561 34.2173 -160.349 898.212 PRESSAVG: 42883500 37.16 2.14603 33.24 2.14603 3.76437 -30.2607 33.24 -30.2607 9.13789 GPRESSAVG: 42883500 37.1276 1.55301 32.7546 -0.285691 2.95192 -30.0253 33.0002 -29.4652 7.71695 TIMING: 42883500 CPU: 3486.6, 0.00854836/step Wall: 3486.6, 0.00854836/step, 16.8984 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42883500 1870.6317 10235.9657 6816.6710 64.8394 -67841.5340 -586.7525 0.0000 0.0000 21934.8266 -27505.3521 310.0200 -49440.1787 -27323.4096 309.2438 431.2815 435.5738 310905.9007 16.6874 15.9322 PRESSURE: 42884000 -228.634 -280.155 -418.842 -280.155 -190.694 -88.9515 -418.842 -88.9515 478.05 GPRESSURE: 42884000 0.320756 -323.758 -440.747 -96.6028 -233.843 -138.791 -413.934 -317.45 345.956 PRESSAVG: 42884000 35.7596 -57.435 -103.545 -57.435 -30.1826 39.8927 -103.545 39.8927 -6.90628 GPRESSAVG: 42884000 37.792 -58.4038 -104.213 -55.7512 -30.2129 40.0434 -106.215 38.5214 -7.73363 TIMING: 42884000 CPU: 3490.86, 0.0085204/step Wall: 3490.86, 0.0085204/step, 16.842 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42884000 1855.1543 10510.1012 6784.1272 72.2457 -67889.6673 -533.4678 0.0000 0.0000 21941.7435 -27259.7633 310.1178 -49201.5067 -27093.0239 310.5866 19.5740 37.4780 311081.4835 -0.4431 -0.0515 PRESSURE: 42884500 368.925 -257.359 217.469 -257.359 227.165 386.231 217.469 386.231 285.339 GPRESSURE: 42884500 402.57 -192.536 226.219 -238.766 150.418 358.351 162.172 395.471 438.889 PRESSAVG: 42884500 9.13266 43.5365 -6.10109 43.5365 34.6454 -33.3469 -6.10109 -33.3469 -9.19815 GPRESSAVG: 42884500 9.62163 40.8457 -7.00006 42.5728 35.65 -33.4313 -2.36049 -32.9516 -9.97971 TIMING: 42884500 CPU: 3495.13, 0.00855831/step Wall: 3495.13, 0.00855831/step, 16.9157 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42884500 1860.7709 10331.5270 6830.4694 74.1723 -67719.1681 -555.1127 0.0000 0.0000 21991.1629 -27186.1784 310.8162 -49177.3413 -27020.7694 310.8293 293.8100 330.6257 312537.1929 11.5267 11.7640 LDB: ============= START OF LOAD BALANCING ============== 3498.8 LDB: ============== END OF LOAD BALANCING =============== 3498.8 LDB: =============== DONE WITH MIGRATION ================ 3498.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3499.14 LDB: Largest compute 145 load 0.038455 is 12.8% of average load 0.300847 LDB: Average compute 0.010203 is 3.4% of average load 0.300847 LDB: TIME 3499.15 LOAD: AVG 0.300847 MAX 0.331812 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3499.15 LOAD: AVG 0.300847 MAX 0.331812 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3499.15 LOAD: AVG 0.300847 MAX 0.316739 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3499.16 LDB: =============== DONE WITH MIGRATION ================ 3499.16 Info: useSync: 1 useProxySync: 0 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 -28.856 187.8 -81.9064 187.8 198.065 -125.311 -81.9064 -125.311 259.445 GPRESSURE: 42885000 122.934 163.455 -13.2971 169.375 305.618 -89.7219 -109.819 50.3047 12.7859 PRESSAVG: 42885000 20.9741 39.4339 69.8593 39.4339 22.8853 63.8453 69.8593 63.8453 -40.9085 GPRESSAVG: 42885000 19.4769 40.0636 70.5515 40.5791 24.3375 66.1269 70.4197 63.6789 -40.4567 TIMING: 42885000 CPU: 3499.41, 0.00854661/step Wall: 3499.41, 0.00854661/step, 16.8914 hours remaining, 3826.585938 MB of memory 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 1831.3744 10393.6459 6844.5404 74.2975 -67623.0541 -702.2833 0.0000 0.0000 22037.3141 -27144.1651 311.4685 -49181.4792 -26968.5630 310.2048 142.8847 147.1127 312179.7699 0.9836 1.1192 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42885000 PRESSURE: 42885500 -376.804 -53.9632 144.759 -53.9632 -570.893 -130.831 144.759 -130.831 -190.323 GPRESSURE: 42885500 -433.903 -269.741 77.8455 -83.8497 -292.784 -97.7937 -35.6513 -340.351 -336.821 PRESSAVG: 42885500 -55.298 50.7607 -38.1857 50.7607 67.3106 -24.6566 -38.1857 -24.6566 7.36865 GPRESSAVG: 42885500 -54.7289 50.8809 -37.4969 48.5334 67.8917 -24.8994 -38.4179 -24.2362 5.6786 TIMING: 42885500 CPU: 3503.67, 0.00851991/step Wall: 3503.67, 0.00851991/step, 16.8375 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42885500 1846.4758 10345.9671 6827.5221 102.1035 -67693.0705 -703.8151 0.0000 0.0000 22046.5611 -27228.2561 311.5992 -49274.8171 -27055.8614 310.4855 -379.3403 -354.5025 312458.8735 6.4604 6.2805 PRESSURE: 42886000 -175.844 -38.5691 -429.789 -38.5691 310.138 215.328 -429.789 215.328 -223.045 GPRESSURE: 42886000 -110.641 110.136 -395.483 -183.339 233.191 232.939 -157.712 -22.8448 -211.067 PRESSAVG: 42886000 19.3195 44.4248 -23.3488 44.4248 32.1943 -6.861 -23.3488 -6.861 12.611 GPRESSAVG: 42886000 18.2798 46.5284 -23.9623 45.2595 32.9283 -7.09882 -23.6069 -8.67614 13.4439 TIMING: 42886000 CPU: 3507.93, 0.00852287/step Wall: 3507.93, 0.00852287/step, 16.8421 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42886000 1856.6829 10253.5004 6826.8044 74.1192 -67724.0672 -603.8598 0.0000 0.0000 22039.5100 -27277.3101 311.4996 -49316.8201 -27095.7278 311.2497 -29.5835 -29.5055 311260.5011 21.3749 21.5507 LDB: ============= START OF LOAD BALANCING ============== 3512.47 LDB: ============== END OF LOAD BALANCING =============== 3512.47 LDB: =============== DONE WITH MIGRATION ================ 3512.48 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3512.82 LDB: Largest compute 154 load 0.041110 is 13.7% of average load 0.300866 LDB: Average compute 0.010245 is 3.4% of average load 0.300866 LDB: TIME 3512.82 LOAD: AVG 0.300866 MAX 0.32511 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3512.82 LOAD: AVG 0.300866 MAX 0.32511 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3512.83 LOAD: AVG 0.300866 MAX 0.316926 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3512.83 LDB: =============== DONE WITH MIGRATION ================ 3512.83 Info: useSync: 1 useProxySync: 0 PRESSURE: 42886500 -457.562 34.5932 12.5327 34.5932 3.86301 -37.964 12.5327 -37.964 -414.413 GPRESSURE: 42886500 -506.896 -182.799 -115.149 39.6415 40.2039 -99.6116 -112.67 -280.939 -303.589 PRESSAVG: 42886500 11.5295 14.4476 0.95287 14.4476 26.3042 -51.6517 0.95287 -51.6517 19.5414 GPRESSAVG: 42886500 13.6018 13.7854 2.14629 13.7677 26.4209 -50.2912 0.387964 -53.2507 19.1834 TIMING: 42886500 CPU: 3512.22, 0.00858922/step Wall: 3512.22, 0.00858922/step, 16.9721 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42886500 1901.9248 10357.4354 6835.4790 95.2429 -67679.1067 -696.7215 0.0000 0.0000 21862.6880 -27323.0580 309.0004 -49185.7460 -27155.0960 309.4746 -289.3704 -256.7603 311867.5257 19.1250 19.7354 PRESSURE: 42887000 -531.642 -289.838 70.0341 -289.838 -285.257 -379.262 70.0341 -379.262 -557.745 GPRESSURE: 42887000 -613.473 -221.222 83.3096 -160.173 -284.772 -366.524 141.515 -510.202 -435.425 PRESSAVG: 42887000 -6.88946 -33.016 -47.8854 -33.016 -50.4096 -10.0475 -47.8854 -10.0475 -10.9101 GPRESSAVG: 42887000 -6.68655 -34.2851 -48.2216 -31.2275 -49.9447 -10.1774 -50.4546 -7.76064 -8.87404 TIMING: 42887000 CPU: 3516.49, 0.00853399/step Wall: 3516.49, 0.00853399/step, 16.8617 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42887000 1942.2600 10347.5061 6854.6490 71.6631 -67433.5372 -725.3432 0.0000 0.0000 22057.7635 -26885.0387 311.7575 -48942.8022 -26715.0281 311.4950 -458.2147 -444.5566 313195.7709 -22.7364 -21.8351 PRESSURE: 42887500 -961.74 60.7585 -3.6028 60.7585 -323.427 -181.344 -3.6028 -181.344 -958.148 GPRESSURE: 42887500 -891.336 -53.9279 -44.331 139.68 -303.472 -144.474 167.017 -183.782 -963.752 PRESSAVG: 42887500 -25.4399 -35.0665 -19.351 -35.0665 39.0308 30.2647 -19.351 30.2647 -16.7928 GPRESSAVG: 42887500 -27.7839 -35.1793 -18.9937 -35.9516 39.1838 30.1922 -18.195 29.1845 -16.2929 TIMING: 42887500 CPU: 3520.75, 0.00851255/step Wall: 3520.75, 0.00851255/step, 16.8182 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42887500 1905.8421 10314.8716 6818.6796 74.6015 -67805.8756 -591.3869 0.0000 0.0000 21917.3938 -27365.8739 309.7736 -49283.2677 -27194.6377 311.2963 -747.7718 -719.5197 313045.5245 -1.0673 -1.6310 LDB: ============= START OF LOAD BALANCING ============== 3526.13 LDB: ============== END OF LOAD BALANCING =============== 3526.13 LDB: =============== DONE WITH MIGRATION ================ 3526.13 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3526.48 LDB: Largest compute 103 load 0.040730 is 13.6% of average load 0.299932 LDB: Average compute 0.010231 is 3.4% of average load 0.299932 LDB: TIME 3526.48 LOAD: AVG 0.299932 MAX 0.323175 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3526.48 LOAD: AVG 0.299932 MAX 0.323175 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3526.48 LOAD: AVG 0.299932 MAX 0.316022 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3526.49 LDB: =============== DONE WITH MIGRATION ================ 3526.49 Info: useSync: 1 useProxySync: 0 PRESSURE: 42888000 424.047 -206.21 534.987 -206.21 284.935 -455.945 534.987 -455.945 709.217 GPRESSURE: 42888000 528.059 -19.9237 518.159 -137.675 252.314 -367.697 438.353 -341.672 694.892 PRESSAVG: 42888000 -6.53607 -40.0587 43.773 -40.0587 34.4467 40.6858 43.773 40.6858 1.16927 GPRESSAVG: 42888000 -7.52015 -38.6002 44.7287 -39.5037 34.5129 41.2318 42.6598 41.564 -0.687314 TIMING: 42888000 CPU: 3525.03, 0.00856258/step Wall: 3525.03, 0.00856258/step, 16.9158 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42888000 1844.8551 10480.8786 6791.0836 76.0277 -67804.2660 -524.9299 0.0000 0.0000 21803.4566 -27332.8941 308.1633 -49136.3508 -27169.4154 309.7620 472.7330 491.7550 311807.3524 9.6933 8.7685 PRESSURE: 42888500 -131.587 143.294 -282.421 143.294 107.887 141.36 -282.421 141.36 377.125 GPRESSURE: 42888500 -17.0147 -42.1617 -159.269 122.856 226.795 224.036 -283.66 -120.01 257.175 PRESSAVG: 42888500 -11.1785 -22.0354 -20.8538 -22.0354 35.1583 -12.1579 -20.8538 -12.1579 0.522825 GPRESSAVG: 42888500 -11.324 -22.7068 -19.7669 -23.0352 34.9188 -12.1995 -21.2621 -12.4683 0.807913 TIMING: 42888500 CPU: 3529.31, 0.00856229/step Wall: 3529.31, 0.00856229/step, 16.9141 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42888500 1844.8566 10196.6668 6848.3811 75.9146 -67701.4571 -656.5664 0.0000 0.0000 21966.6912 -27425.5132 310.4704 -49392.2044 -27250.0027 309.7668 117.8083 155.6517 310573.4727 8.1676 8.1342 PRESSURE: 42889000 -154.045 -204.601 369.1 -204.601 741.631 9.21186 369.1 9.21186 683.827 GPRESSURE: 42889000 -50.6298 -180.448 273.969 -77.076 818.041 33.2858 113.704 147.119 621.244 PRESSAVG: 42889000 7.90442 -79.378 1.66124 -79.378 4.63444 14.1926 1.66124 14.1926 15.7361 GPRESSAVG: 42889000 7.38248 -79.004 0.0793958 -78.9298 4.51712 14.347 1.0508 14.5481 16.0724 TIMING: 42889000 CPU: 3533.57, 0.00851083/step Wall: 3533.57, 0.00851083/step, 16.8112 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42889000 1845.1093 10328.5299 6770.7845 83.4658 -67699.5094 -608.7899 0.0000 0.0000 22007.8245 -27272.5852 311.0517 -49280.4098 -27103.4722 309.9132 423.8041 462.8849 310626.4710 9.4250 9.3240 PRESSURE: 42889500 269.043 -120.612 100.939 -120.612 279.032 68.6649 100.939 68.6649 -657.169 GPRESSURE: 42889500 253.125 -31.096 114.41 -171.005 258.304 -15.9939 122.943 303.717 -491.578 PRESSAVG: 42889500 -6.56468 -67.1539 -26.7342 -67.1539 -16.9196 6.46934 -26.7342 6.46934 2.53566 GPRESSAVG: 42889500 -7.9699 -66.9651 -27.9485 -68.0585 -17.0308 6.84342 -25.0129 5.76015 1.05182 TIMING: 42889500 CPU: 3537.85, 0.00857355/step Wall: 3537.85, 0.00857355/step, 16.9339 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42889500 1974.8548 10325.7405 6800.9460 97.0565 -67913.0248 -526.7522 0.0000 0.0000 21904.6851 -27336.4941 309.5940 -49241.1792 -27168.6248 310.5072 -36.3645 6.6170 311610.7834 -6.9829 -7.9830 LDB: ============= START OF LOAD BALANCING ============== 3539.82 LDB: ============== END OF LOAD BALANCING =============== 3539.82 LDB: =============== DONE WITH MIGRATION ================ 3539.83 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3540.17 LDB: Largest compute 2961 load 0.039473 is 13.1% of average load 0.300708 LDB: Average compute 0.010256 is 3.4% of average load 0.300708 LDB: TIME 3540.18 LOAD: AVG 0.300708 MAX 0.328862 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3540.18 LOAD: AVG 0.300708 MAX 0.328862 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3540.18 LOAD: AVG 0.300708 MAX 0.317146 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3540.18 LDB: =============== DONE WITH MIGRATION ================ 3540.19 Info: useSync: 1 useProxySync: 0 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 93.9307 -137.543 133.535 -137.543 -38.646 115.941 133.535 115.941 -296.142 GPRESSURE: 42890000 96.4982 -19.9712 -13.4124 -20.6446 77.1179 228.126 74.535 179.419 -349.548 PRESSAVG: 42890000 2.20158 -52.0161 -29.5862 -52.0161 7.42379 -1.42239 -29.5862 -1.42239 -17.7242 GPRESSAVG: 42890000 0.200937 -52.8672 -31.2362 -51.4209 5.99345 -2.20719 -30.7036 -3.51843 -16.4255 TIMING: 42890000 CPU: 3542.14, 0.00858358/step Wall: 3542.14, 0.00858358/step, 16.9526 hours remaining, 3826.585938 MB of memory 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 1837.5273 10521.6930 6847.7067 71.4358 -67966.9215 -519.0082 0.0000 0.0000 22148.4466 -27059.1204 313.0392 -49207.5669 -26883.8026 311.3357 -80.2859 -58.6441 311071.9528 -2.6996 -3.4104 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42890000 PRESSURE: 42890500 371.802 463.21 248.406 463.21 -440.677 -5.52519 248.406 -5.52519 -463.019 GPRESSURE: 42890500 185.057 384.177 330.91 322.059 -154.042 65.0888 373.9 84.939 -482.268 PRESSAVG: 42890500 -37.4657 28.1441 0.6503 28.1441 22.0502 72.6683 0.6503 72.6683 -25.7804 GPRESSAVG: 42890500 -37.163 28.7356 0.962072 26.9039 21.8333 70.7298 0.108874 72.8071 -27.4481 TIMING: 42890500 CPU: 3546.47, 0.00864985/step Wall: 3546.47, 0.00864985/step, 17.0822 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42890500 1861.0923 10417.7807 6812.2850 89.2188 -67891.2526 -571.6172 0.0000 0.0000 21765.1916 -27517.3014 307.6224 -49282.4929 -27352.5977 310.6540 -177.2981 -150.4174 311753.4973 -13.7320 -14.2593 PRESSURE: 42891000 -250.856 128.306 178.17 128.306 480.2 42.3142 178.17 42.3142 986.783 GPRESSURE: 42891000 -111.657 301.547 224.845 43.1248 442.012 58.1242 167.987 -4.50311 979.815 PRESSAVG: 42891000 -55.9151 14.538 14.2056 14.538 52.4618 19.6468 14.2056 19.6468 -9.55133 GPRESSAVG: 42891000 -54.4155 12.7932 15.5796 15.9586 54.2478 20.1555 17.155 18.2387 -9.52225 TIMING: 42891000 CPU: 3550.8, 0.0086562/step Wall: 3550.8, 0.0086562/step, 17.0936 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42891000 1904.5791 10342.4693 6842.9090 84.7323 -68176.0731 -471.5883 0.0000 0.0000 22030.8833 -27442.0885 311.3776 -49472.9718 -27253.7697 308.7515 405.3756 436.7232 310095.3849 -4.3349 -3.2300 LDB: ============= START OF LOAD BALANCING ============== 3553.64 LDB: ============== END OF LOAD BALANCING =============== 3553.64 LDB: =============== DONE WITH MIGRATION ================ 3553.64 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3553.98 LDB: Largest compute 1532 load 0.041065 is 13.5% of average load 0.303290 LDB: Average compute 0.010302 is 3.4% of average load 0.303290 LDB: TIME 3553.99 LOAD: AVG 0.30329 MAX 0.330052 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3553.99 LOAD: AVG 0.30329 MAX 0.330052 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3553.99 LOAD: AVG 0.30329 MAX 0.31979 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3554 LDB: =============== DONE WITH MIGRATION ================ 3554 Info: useSync: 1 useProxySync: 0 PRESSURE: 42891500 373.658 -35.4272 -152.172 -35.4272 224.106 405.85 -152.172 405.85 195.162 GPRESSURE: 42891500 272.568 -151.802 -173.036 235.19 267.36 408.013 -116.764 414.394 380.482 PRESSAVG: 42891500 -8.62501 29.5466 -49.509 29.5466 -4.21986 11.8877 -49.509 11.8877 7.01479 GPRESSAVG: 42891500 -9.4758 29.9544 -50.0167 29.0847 -2.24991 11.2479 -49.2286 12.4242 5.44489 TIMING: 42891500 CPU: 3555.11, 0.00862747/step Wall: 3555.11, 0.00862747/step, 17.0357 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42891500 1822.9638 10249.3936 6844.9513 84.3629 -68096.2345 -420.0083 0.0000 0.0000 21831.2714 -27683.2998 308.5564 -49514.5712 -27511.3159 308.1931 264.3086 306.8034 309839.5504 -1.9434 -2.0936 PRESSURE: 42892000 183.791 109.419 59.5807 109.419 -376.135 -165.74 59.5807 -165.74 -345.984 GPRESSURE: 42892000 142.102 -89.8247 214.198 -45.8018 -302.134 64.1309 97.6392 -132.948 -338.749 PRESSAVG: 42892000 16.7812 -9.06169 -25.2612 -9.06169 -12.1348 65.3538 -25.2612 65.3538 3.73962 GPRESSAVG: 42892000 16.5629 -10.2718 -22.3987 -9.77357 -11.2912 65.822 -26.6293 61.9191 4.1809 TIMING: 42892000 CPU: 3559.38, 0.00854756/step Wall: 3559.38, 0.00854756/step, 16.8767 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42892000 1918.6926 10458.8523 6801.4476 98.3487 -67795.6211 -782.4173 0.0000 0.0000 21742.0448 -27558.6524 307.2953 -49300.6972 -27400.6815 308.6460 -179.4425 -166.2603 311342.5851 2.7953 3.1509 PRESSURE: 42892500 596.036 48.0506 192.29 48.0506 -586.948 22.6069 192.29 22.6069 -17.008 GPRESSURE: 42892500 557.003 9.57876 165.634 -42.9619 -643.639 135.375 90.9362 -15.197 147.738 PRESSAVG: 42892500 52.5796 29.5797 -99.4106 29.5797 -46.9081 16.639 -99.4106 16.639 20.2705 GPRESSAVG: 42892500 51.2384 30.9996 -99.9354 30.6485 -46.2681 15.4225 -98.2924 18.7793 19.3019 TIMING: 42892500 CPU: 3563.63, 0.00848954/step Wall: 3563.63, 0.00848954/step, 16.7609 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42892500 1887.0613 10299.3232 6824.7971 82.4877 -67754.6107 -820.4292 0.0000 0.0000 22103.2563 -27378.1142 312.4005 -49481.3705 -27200.2844 309.5849 -2.6401 20.3675 310618.0235 8.6473 8.0907 LDB: ============= START OF LOAD BALANCING ============== 3567.28 LDB: ============== END OF LOAD BALANCING =============== 3567.29 LDB: =============== DONE WITH MIGRATION ================ 3567.29 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3567.63 LDB: Largest compute 140 load 0.040305 is 13.4% of average load 0.300628 LDB: Average compute 0.010256 is 3.4% of average load 0.300628 LDB: TIME 3567.63 LOAD: AVG 0.300628 MAX 0.330982 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3567.63 LOAD: AVG 0.300628 MAX 0.330982 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3567.63 LOAD: AVG 0.300628 MAX 0.316852 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3567.64 LDB: =============== DONE WITH MIGRATION ================ 3567.64 Info: useSync: 1 useProxySync: 0 PRESSURE: 42893000 512.316 102.094 -354.138 102.094 430.284 0.128451 -354.138 0.128451 287.959 GPRESSURE: 42893000 552.084 12.5629 -161.012 26.1629 427.465 -11.7071 -113.079 -80.3416 323.34 PRESSAVG: 42893000 65.8101 -34.4907 -61.2005 -34.4907 -104.673 -15.9888 -61.2005 -15.9888 25.0938 GPRESSAVG: 42893000 65.1428 -34.5604 -59.2556 -34.6537 -105.859 -14.6749 -58.9312 -20.0961 24.9504 TIMING: 42893000 CPU: 3567.88, 0.00851106/step Wall: 3567.88, 0.00851107/step, 16.8023 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42893000 1844.1938 10286.7779 6830.2414 82.5247 -67947.6561 -495.8581 0.0000 0.0000 22172.2079 -27227.5685 313.3751 -49399.7763 -27052.7806 310.2310 410.1866 434.2962 311161.5790 -4.5898 -5.2554 PRESSURE: 42893500 628.598 -209.195 -198.892 -209.195 599.192 127.637 -198.892 127.637 137.224 GPRESSURE: 42893500 586.635 -155.589 -6.63137 -242.038 673.646 68.219 -214.667 -106.595 181.676 PRESSAVG: 42893500 51.836 36.113 -24.3311 36.113 -18.3219 25.7587 -24.3311 25.7587 -2.81543 GPRESSAVG: 42893500 53.0557 36.175 -25.2288 36.2236 -20.0206 25.7939 -25.6331 26.8428 -1.85915 TIMING: 42893500 CPU: 3572.18, 0.00858946/step Wall: 3572.18, 0.00858946/step, 16.9558 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42893500 1896.5540 10494.2167 6809.0830 87.2948 -67941.2717 -479.3829 0.0000 0.0000 21826.4662 -27307.0399 308.4885 -49133.5061 -27144.3591 310.7567 455.0047 480.6524 310833.4500 10.2329 10.3920 PRESSURE: 42894000 -343.507 206.028 -257.025 206.028 -617.35 -197.648 -257.025 -197.648 -1020.53 GPRESSURE: 42894000 -350.068 150.171 -282.507 251.588 -544.954 -200.123 -305.228 -306.077 -990.878 PRESSAVG: 42894000 69.3925 26.7117 14.0066 26.7117 -30.8378 -22.6971 14.0066 -22.6971 -12.6534 GPRESSAVG: 42894000 67.7353 26.1981 13.6786 27.4229 -30.3565 -22.6688 15.1538 -23.7662 -12.5036 TIMING: 42894000 CPU: 3576.46, 0.00856157/step Wall: 3576.46, 0.00856157/step, 16.8996 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42894000 1855.3477 10461.4357 6796.7323 89.0037 -67468.8967 -812.8218 0.0000 0.0000 21828.6139 -27250.5852 308.5188 -49079.1991 -27080.5224 310.1068 -660.4628 -628.6335 312047.2741 8.6338 8.2917 LDB: ============= START OF LOAD BALANCING ============== 3580.99 LDB: ============== END OF LOAD BALANCING =============== 3580.99 LDB: =============== DONE WITH MIGRATION ================ 3581 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3581.34 LDB: Largest compute 1260 load 0.040388 is 13.5% of average load 0.300258 LDB: Average compute 0.010264 is 3.4% of average load 0.300258 LDB: TIME 3581.34 LOAD: AVG 0.300258 MAX 0.330399 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3581.34 LOAD: AVG 0.300258 MAX 0.330399 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3581.34 LOAD: AVG 0.300258 MAX 0.316736 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3581.35 LDB: =============== DONE WITH MIGRATION ================ 3581.35 Info: useSync: 1 useProxySync: 0 PRESSURE: 42894500 500.063 -173.838 -108.053 -173.838 -319.139 8.14983 -108.053 8.14983 60.1585 GPRESSURE: 42894500 354.084 -3.45009 34.7138 -182.72 -239.484 37.7092 -254.287 104.173 194.883 PRESSAVG: 42894500 67.7475 28.4957 -6.59986 28.4957 -65.2206 -11.4585 -6.59986 -11.4585 -6.8063 GPRESSAVG: 42894500 66.5436 28.8196 -6.70466 27.327 -64.6722 -10.4659 -7.16818 -12.5804 -6.34662 TIMING: 42894500 CPU: 3580.74, 0.00856285/step Wall: 3580.74, 0.00856285/step, 16.9009 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42894500 1889.1898 10357.9401 6804.6781 89.8704 -67668.7114 -682.8408 0.0000 0.0000 21728.0915 -27481.7824 307.0981 -49209.8739 -27324.8494 309.3863 80.3608 103.1611 310818.6526 -1.4265 -1.4917 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 -560.366 120.637 -54.3387 120.637 -439.149 -178.214 -54.3387 -178.214 -610.352 GPRESSURE: 42895000 -446.906 142.904 -13.8949 256.414 -452.918 -234.51 96.3292 -172.011 -607.808 PRESSAVG: 42895000 53.2041 -8.19879 -28.2333 -8.19879 -77.3538 -4.97271 -28.2333 -4.97271 -11.2583 GPRESSAVG: 42895000 53.0068 -9.21632 -29.1695 -5.23467 -78.2852 -5.44684 -25.7164 -3.08523 -11.9306 TIMING: 42895000 CPU: 3585.04, 0.0086035/step Wall: 3585.04, 0.0086035/step, 16.98 hours remaining, 3826.585938 MB of memory 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 1874.6573 10476.9299 6827.3990 81.2489 -67635.5166 -823.7326 0.0000 0.0000 21896.3164 -27302.6978 309.4757 -49199.0142 -27139.3011 308.4467 -536.6224 -502.5443 311502.4044 -11.8027 -12.4030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42895000 PRESSURE: 42895500 -91.5257 68.2992 12.3193 68.2992 359.095 -111.728 12.3193 -111.728 462.907 GPRESSURE: 42895500 -127.195 27.1234 49.0168 166.135 470.836 -79.4462 -17.6731 37.2994 421.673 PRESSAVG: 42895500 -3.83133 1.24274 12.391 1.24274 -48.7594 1.12543 12.391 1.12543 13.0268 GPRESSAVG: 42895500 -1.65278 0.733268 12.2718 -1.80003 -48.0963 2.59128 13.4949 0.726102 12.966 TIMING: 42895500 CPU: 3589.31, 0.00853718/step Wall: 3589.31, 0.00853718/step, 16.8479 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42895500 1877.7463 10259.0069 6779.2967 79.9289 -67574.9449 -637.6012 0.0000 0.0000 22054.5789 -27161.9884 311.7125 -49216.5673 -26989.0550 310.6632 243.4919 255.1047 310806.9311 -13.1880 -12.2610 LDB: ============= START OF LOAD BALANCING ============== 3594.71 LDB: ============== END OF LOAD BALANCING =============== 3594.71 LDB: =============== DONE WITH MIGRATION ================ 3594.72 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3595.06 LDB: Largest compute 3258 load 0.039962 is 13.3% of average load 0.301139 LDB: Average compute 0.010249 is 3.4% of average load 0.301139 LDB: TIME 3595.06 LOAD: AVG 0.301139 MAX 0.331786 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3595.07 LOAD: AVG 0.301139 MAX 0.331786 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3595.07 LOAD: AVG 0.301139 MAX 0.317494 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3595.07 LDB: =============== DONE WITH MIGRATION ================ 3595.07 Info: useSync: 1 useProxySync: 0 PRESSURE: 42896000 -31.8876 163.8 -264.938 163.8 -126.146 -183.471 -264.938 -183.471 279.52 GPRESSURE: 42896000 10.5624 50.974 -330.437 77.3448 -68.9591 -212.736 -362.874 -30.6777 300.502 PRESSAVG: 42896000 1.92779 36.2107 -17.7383 36.2107 -46.9879 -3.67218 -17.7383 -3.67218 7.20859 GPRESSAVG: 42896000 0.779532 34.829 -18.3287 41.0486 -47.0163 -4.0934 -15.4286 -0.23615 9.2674 TIMING: 42896000 CPU: 3593.62, 0.00860844/step Wall: 3593.62, 0.00860844/step, 16.9873 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42896000 1901.5515 10470.3078 6838.2498 92.8595 -67933.2038 -522.3526 0.0000 0.0000 22100.4450 -27052.1428 312.3608 -49152.5878 -26876.7776 311.1720 40.4955 80.7017 311322.1182 -12.6172 -12.3231 PRESSURE: 42896500 -568.85 20.0106 28.7269 20.0106 -101.672 -16.3489 28.7269 -16.3489 180.918 GPRESSURE: 42896500 -384.006 255.115 70.7838 -170.965 -69.3889 -8.43448 -47.4145 -26.538 4.24246 PRESSAVG: 42896500 61.2013 55.7533 11.6046 55.7533 -30.9479 -9.48541 11.6046 -9.48541 -9.28946 GPRESSAVG: 42896500 61.0128 57.4288 10.0853 54.0858 -32.8611 -9.57389 11.6749 -11.3852 -9.282 TIMING: 42896500 CPU: 3597.88, 0.00852416/step Wall: 3597.88, 0.00852416/step, 16.8198 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42896500 1906.6377 10372.9301 6826.2133 80.7440 -67566.6083 -638.3106 0.0000 0.0000 21843.1483 -27175.2454 308.7242 -49018.3938 -27004.8117 311.0566 -163.2015 -149.7174 312632.2293 6.9880 6.2899 PRESSURE: 42897000 -163.657 -193.34 47.9761 -193.34 36.6859 368.122 47.9761 368.122 -443.565 GPRESSURE: 42897000 -128.776 -186.529 65.047 -110.36 76.8433 348.597 -35.025 345.499 -422.203 PRESSAVG: 42897000 3.38867 10.3011 30.3208 10.3011 -62.3113 -73.9801 30.3208 -73.9801 24.3999 GPRESSAVG: 42897000 2.59443 6.85353 32.1277 11.1231 -62.0998 -74.9002 30.0516 -72.6021 24.7149 TIMING: 42897000 CPU: 3602.11, 0.00847246/step Wall: 3602.11, 0.00847246/step, 16.7166 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42897000 1859.8006 10345.3425 6810.8718 98.3506 -67698.2454 -646.2648 0.0000 0.0000 21726.8218 -27503.3229 307.0801 -49230.1447 -27338.0279 309.2736 -190.1787 -158.0452 311378.4257 -11.5076 -11.5968 PRESSURE: 42897500 154.582 -262.062 -116.47 -262.062 335.833 -47.1673 -116.47 -47.1673 480.553 GPRESSURE: 42897500 286.086 -128.344 -82.3208 -215.668 233.25 81.2579 120.99 -91.1834 478.912 PRESSAVG: 42897500 -29.1582 -35.5515 -16.0945 -35.5515 -2.64892 -19.706 -16.0945 -19.706 -0.180885 GPRESSAVG: 42897500 -29.8314 -34.8622 -16.4715 -36.6289 -3.7536 -19.6935 -17.4273 -20.3672 -1.66495 TIMING: 42897500 CPU: 3606.37, 0.00850481/step Wall: 3606.37, 0.00850481/step, 16.7793 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42897500 1873.1398 10299.9036 6801.5257 79.6637 -67846.5237 -476.3275 0.0000 0.0000 21839.5468 -27429.0716 308.6733 -49268.6184 -27257.5387 308.9223 323.6559 332.7494 311594.5996 -10.6627 -11.7500 LDB: ============= START OF LOAD BALANCING ============== 3608.34 LDB: ============== END OF LOAD BALANCING =============== 3608.34 LDB: =============== DONE WITH MIGRATION ================ 3608.34 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3608.68 LDB: Largest compute 1458 load 0.039904 is 13.3% of average load 0.300581 LDB: Average compute 0.010256 is 3.4% of average load 0.300581 LDB: TIME 3608.68 LOAD: AVG 0.300581 MAX 0.326518 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3608.69 LOAD: AVG 0.300581 MAX 0.326518 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3608.69 LOAD: AVG 0.300581 MAX 0.31707 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3608.69 LDB: =============== DONE WITH MIGRATION ================ 3608.69 Info: useSync: 1 useProxySync: 0 PRESSURE: 42898000 -106.624 156.28 -454.635 156.28 72.6407 -254.111 -454.635 -254.111 -211.843 GPRESSURE: 42898000 -80.5709 323.917 -251.355 176.118 -25.7038 -228.502 -378.112 -259.869 -1.717 PRESSAVG: 42898000 -19.1797 -68.2193 53.9852 -68.2193 23.5171 -30.9406 53.9852 -30.9406 13.6308 GPRESSAVG: 42898000 -22.2685 -69.1901 54.5332 -68.3871 22.7817 -32.8707 52.2367 -31.5673 14.207 TIMING: 42898000 CPU: 3610.61, 0.00849022/step Wall: 3610.61, 0.00849022/step, 16.7493 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42898000 1888.5809 10346.4295 6819.7995 87.5786 -67937.9391 -442.7351 0.0000 0.0000 21900.8995 -27337.3862 309.5405 -49238.2857 -27164.5630 310.7589 -81.9422 -35.9972 311676.7088 5.9894 4.9067 PRESSURE: 42898500 37.3268 437.055 -452.761 437.055 -405.263 115.127 -452.761 115.127 14.9146 GPRESSURE: 42898500 20.6324 314.449 -412.8 295.011 -337.95 192.178 -188.417 -60.4083 -10.9494 PRESSAVG: 42898500 -30.6929 24.6007 15.0281 24.6007 38.3311 -122.368 15.0281 -122.368 -28.6496 GPRESSAVG: 42898500 -31.4175 24.2713 15.9625 24.3499 37.9205 -121.879 16.5738 -122.413 -28.6141 TIMING: 42898500 CPU: 3614.89, 0.00855753/step Wall: 3614.89, 0.00855753/step, 16.8809 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42898500 1904.8162 10355.2592 6790.1809 85.2947 -67964.1947 -524.2556 0.0000 0.0000 21888.6397 -27464.2595 309.3672 -49352.8992 -27282.1879 310.1434 -117.6738 -109.4222 311550.2109 -7.0038 -7.3704 PRESSURE: 42899000 20.0048 -182.57 327.786 -182.57 254.185 -89.8033 327.786 -89.8033 90.2764 GPRESSURE: 42899000 66.6749 -9.18195 248.311 -116.792 248.883 -302.041 114.382 217.318 108.254 PRESSAVG: 42899000 25.2183 46.2605 0.848695 46.2605 40.6018 -84.0726 0.848695 -84.0726 -9.19699 GPRESSAVG: 42899000 25.2786 46.258 0.0596184 44.85 40.4453 -84.8772 -2.33975 -82.0159 -8.99412 TIMING: 42899000 CPU: 3619.16, 0.00854389/step Wall: 3619.16, 0.00854389/step, 16.8528 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42899000 1861.9204 10427.9588 6790.5268 85.8211 -67694.2083 -663.6234 0.0000 0.0000 21777.5922 -27414.0124 307.7977 -49191.6047 -27238.6924 309.6380 121.4888 141.2705 311669.6911 18.8744 18.9099 LDB: ============= START OF LOAD BALANCING ============== 3621.99 LDB: ============== END OF LOAD BALANCING =============== 3621.99 LDB: =============== DONE WITH MIGRATION ================ 3621.99 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3622.33 LDB: Largest compute 1458 load 0.038686 is 12.9% of average load 0.300621 LDB: Average compute 0.010227 is 3.4% of average load 0.300621 LDB: TIME 3622.34 LOAD: AVG 0.300621 MAX 0.32611 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3622.34 LOAD: AVG 0.300621 MAX 0.32611 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3622.34 LOAD: AVG 0.300621 MAX 0.317034 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3622.34 LDB: =============== DONE WITH MIGRATION ================ 3622.34 Info: useSync: 1 useProxySync: 0 PRESSURE: 42899500 202.912 -135.181 -180.739 -135.181 101.128 -365.065 -180.739 -365.065 -387.308 GPRESSURE: 42899500 171.354 12.3097 -157.763 9.99555 164.357 -416.204 -186.762 -166.34 -309.047 PRESSAVG: 42899500 15.7527 52.2653 12.3652 52.2653 -9.33633 -85.902 12.3652 -85.902 -0.796523 GPRESSAVG: 42899500 15.3124 51.3565 11.8542 51.9256 -11.3239 -85.7663 12.9428 -85.0204 -1.48227 TIMING: 42899500 CPU: 3623.44, 0.00855256/step Wall: 3623.44, 0.00855256/step, 16.8687 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42899500 1901.7458 10433.6453 6838.9590 73.4032 -68137.9924 -303.5596 0.0000 0.0000 21982.2484 -27211.5503 310.6902 -49193.7987 -27042.6017 310.4224 -27.7558 8.8881 311399.8595 1.8733 0.8354 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 -286.082 133.57 -64.2867 133.57 -415.879 -554.825 -64.2867 -554.825 43.5725 GPRESSURE: 42900000 -291.503 165.187 75.7937 -154.141 -514.555 -304.533 132.496 -577.72 235.242 PRESSAVG: 42900000 -32.4863 63.2816 33.4448 63.2816 18.8964 25.0605 33.4448 25.0605 29.123 GPRESSAVG: 42900000 -32.4821 62.0982 34.0363 61.5754 21.3168 24.5348 33.3303 23.7306 28.9242 TIMING: 42900000 CPU: 3627.71, 0.00854255/step Wall: 3627.71, 0.00854255/step, 16.8478 hours remaining, 3826.585938 MB of memory 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 1911.3759 10434.2077 6792.3812 77.3409 -67747.6348 -574.5584 0.0000 0.0000 21954.2087 -27152.6788 310.2939 -49106.8874 -26982.3004 310.3965 -219.4628 -190.2721 312699.6359 5.1777 5.9196 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42900000 PRESSURE: 42900500 -367.958 -67.0847 54.9028 -67.0847 174.922 569.298 54.9028 569.298 -433.544 GPRESSURE: 42900500 -315.111 -24.158 33.9234 -266.02 113.601 431.735 45.0284 659.472 -368.793 PRESSAVG: 42900500 26.7737 59.4869 -55.1431 59.4869 3.96636 -7.16489 -55.1431 -7.16489 -12.0868 GPRESSAVG: 42900500 27.5389 57.9611 -54.6298 58.513 1.31514 -7.59965 -53.9135 -6.32539 -10.9789 TIMING: 42900500 CPU: 3632.01, 0.00859355/step Wall: 3632.01, 0.00859355/step, 16.9472 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42900500 1864.0217 10471.0542 6827.2071 89.6418 -67678.3528 -530.3134 0.0000 0.0000 22069.7346 -26887.0069 311.9267 -48956.7415 -26717.7613 311.1874 -208.8597 -190.1012 312769.2647 6.2178 5.9583 LDB: ============= START OF LOAD BALANCING ============== 3635.72 LDB: ============== END OF LOAD BALANCING =============== 3635.72 LDB: =============== DONE WITH MIGRATION ================ 3635.72 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3636.07 LDB: Largest compute 140 load 0.038804 is 12.9% of average load 0.300943 LDB: Average compute 0.010256 is 3.4% of average load 0.300943 LDB: TIME 3636.07 LOAD: AVG 0.300943 MAX 0.332 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3636.07 LOAD: AVG 0.300943 MAX 0.332 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3636.08 LOAD: AVG 0.300943 MAX 0.317492 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3636.08 LDB: =============== DONE WITH MIGRATION ================ 3636.08 Info: useSync: 1 useProxySync: 0 PRESSURE: 42901000 20.7095 40.0443 240.588 40.0443 -502.234 24.4164 240.588 24.4164 82.4362 GPRESSURE: 42901000 -188.611 188.766 235.757 70.8473 -242.198 -113.934 177.629 -15.134 52.7459 PRESSAVG: 42901000 14.0525 76.5968 25.9763 76.5968 -61.8891 10.1887 25.9763 10.1887 4.98711 GPRESSAVG: 42901000 13.6593 74.6394 24.3144 74.9927 -60.5666 12.0214 27.7957 9.77117 4.02572 TIMING: 42901000 CPU: 3636.32, 0.00863578/step Wall: 3636.32, 0.00863578/step, 17.0293 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42901000 1837.5923 10586.9305 6821.9653 99.6169 -67626.7756 -618.5788 0.0000 0.0000 22208.6040 -26690.6454 313.8895 -48899.2494 -26515.2863 312.5226 -133.0294 -126.0212 313079.6029 -14.2832 -14.2938 PRESSURE: 42901500 -365.053 -109.897 556.102 -109.897 -390.706 265.146 556.102 265.146 378.94 GPRESSURE: 42901500 -432.869 107.413 498.598 -2.08317 -187.955 230.621 316.734 446.662 265.285 PRESSAVG: 42901500 -54.7809 31.2569 22.6916 31.2569 36.4549 -18.5532 22.6916 -18.5532 7.80006 GPRESSAVG: 42901500 -58.2462 32.1244 22.5848 29.9801 36.4341 -17.2058 23.9313 -20.0834 7.18446 TIMING: 42901500 CPU: 3640.54, 0.00843813/step Wall: 3640.54, 0.00843813/step, 16.6384 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42901500 1924.0656 10506.7410 6839.4126 70.7214 -67841.5975 -520.9147 0.0000 0.0000 21890.5075 -27131.0641 309.3936 -49021.5716 -26970.8169 311.7513 -125.6067 -118.5129 312245.3504 -3.5086 -4.8759 PRESSURE: 42902000 -355.438 -153.104 3.26416 -153.104 -52.0114 -11.7686 3.26416 -11.7686 156.78 GPRESSURE: 42902000 -369.319 -138.923 116.534 -184.923 25.1013 31.4743 -114.978 -17.5409 91.346 PRESSAVG: 42902000 -13.2371 40.641 -16.9674 40.641 2.24825 12.5561 -16.9674 12.5561 48.1049 GPRESSAVG: 42902000 -12.6337 39.917 -14.3517 40.2296 2.02395 11.777 -19.9324 13.7749 48.1142 TIMING: 42902000 CPU: 3644.78, 0.00846795/step Wall: 3644.78, 0.00846795/step, 16.696 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42902000 1892.2558 10369.6147 6815.0324 74.9697 -67783.7847 -635.9479 0.0000 0.0000 21895.6087 -27372.2513 309.4657 -49267.8600 -27189.2945 310.4789 -83.5563 -84.2904 311821.4325 12.3720 12.5015 LDB: ============= START OF LOAD BALANCING ============== 3649.3 LDB: ============== END OF LOAD BALANCING =============== 3649.3 LDB: =============== DONE WITH MIGRATION ================ 3649.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3649.64 LDB: Largest compute 1532 load 0.040188 is 13.4% of average load 0.299306 LDB: Average compute 0.010227 is 3.4% of average load 0.299306 LDB: TIME 3649.64 LOAD: AVG 0.299306 MAX 0.322574 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3649.64 LOAD: AVG 0.299306 MAX 0.322574 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3649.65 LOAD: AVG 0.299306 MAX 0.315565 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3649.65 LDB: =============== DONE WITH MIGRATION ================ 3649.65 Info: useSync: 1 useProxySync: 0 PRESSURE: 42902500 -413.123 -90.1127 251.212 -90.1127 483.973 -117.369 251.212 -117.369 150.765 GPRESSURE: 42902500 -198.29 -87.0461 51.9979 -113.067 375.406 -86.0825 393.754 25.9312 65.2354 PRESSAVG: 42902500 42.5915 -11.4689 13.9829 -11.4689 -30.2577 20.0888 13.9829 20.0888 -13.1251 GPRESSAVG: 42902500 43.0803 -11.852 11.9263 -10.5018 -32.471 21.5746 13.8506 21.7519 -12.0397 TIMING: 42902500 CPU: 3649.04, 0.00851972/step Wall: 3649.04, 0.00851973/step, 16.7969 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42902500 1876.2561 10343.6651 6767.7205 79.1823 -67954.8255 -477.1608 0.0000 0.0000 21684.4731 -27680.6893 306.4816 -49365.1624 -27516.2755 308.9579 73.8715 80.7836 312240.3926 -0.2637 -0.4768 PRESSURE: 42903000 447.816 -159.519 -411.564 -159.519 466.462 -423.519 -411.564 -423.519 126.538 GPRESSURE: 42903000 458.671 -358.837 -662.197 -220.589 551.775 -414.031 -354.878 -328.324 63.5615 PRESSAVG: 42903000 -16.3809 15.2724 -41.9177 15.2724 -38.2116 -38.8148 -41.9177 -38.8148 -7.79823 GPRESSAVG: 42903000 -18.2384 14.9731 -42.3781 13.7558 -37.3896 -36.8334 -40.6176 -39.5471 -8.23732 TIMING: 42903000 CPU: 3653.28, 0.00848019/step Wall: 3653.28, 0.00848019/step, 16.7178 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42903000 1861.7656 10198.1619 6811.2912 76.9482 -68040.3475 -596.1680 0.0000 0.0000 21986.0695 -27702.2791 310.7442 -49688.3487 -27536.2588 308.2015 346.9386 358.0025 311872.2292 -20.7969 -21.2884 PRESSURE: 42903500 -30.4438 146.346 -296.808 146.346 -448.113 176.352 -296.808 176.352 348.013 GPRESSURE: 42903500 29.4082 76.0043 -290.539 39.0452 -451.906 393.97 -184.776 324.797 300.696 PRESSAVG: 42903500 16.2944 15.5089 -7.62531 15.5089 -45.3636 -1.618 -7.62531 -1.618 23.8569 GPRESSAVG: 42903500 14.6382 15.8019 -6.6466 16.0208 -46.3453 -4.97324 -5.21644 0.567318 22.5399 TIMING: 42903500 CPU: 3657.52, 0.00848878/step Wall: 3657.52, 0.00848878/step, 16.7335 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42903500 1832.4289 10440.2752 6751.3508 73.0583 -68131.1227 -299.6404 0.0000 0.0000 21942.3623 -27391.2877 310.1265 -49333.6500 -27211.2798 307.4331 -43.5144 -40.6007 311712.2838 -1.7374 -3.0557 LDB: ============= START OF LOAD BALANCING ============== 3662.87 LDB: ============== END OF LOAD BALANCING =============== 3662.87 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3662.87 LDB: ============= START OF LOAD BALANCING ============== 3663.21 LDB: Largest compute 140 load 0.038482 is 12.9% of average load 0.299288 LDB: Average compute 0.010184 is 3.4% of average load 0.299288 LDB: TIME 3663.21 LOAD: AVG 0.299288 MAX 0.322008 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3663.21 LOAD: AVG 0.299288 MAX 0.322008 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3663.22 LOAD: AVG 0.299288 MAX 0.315746 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3663.22 LDB: =============== DONE WITH MIGRATION ================ 3663.22 Info: useSync: 1 useProxySync: 0 PRESSURE: 42904000 -567.041 -377.429 -10.9605 -377.429 -979.637 169.928 -10.9605 169.928 -540.374 GPRESSURE: 42904000 -488.081 -229.477 -16.4865 -108.488 -736.996 312.543 302.187 131.577 -776.902 PRESSAVG: 42904000 1.70778 41.8424 -80.918 41.8424 -27.4545 45.822 -80.918 45.822 -8.12463 GPRESSAVG: 42904000 1.94312 39.5578 -80.6344 45.1965 -26.1648 46.5381 -83.0682 45.8657 -9.63173 TIMING: 42904000 CPU: 3661.76, 0.00847413/step Wall: 3661.76, 0.00847414/step, 16.7035 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42904000 1899.8593 10339.5855 6830.4972 86.5605 -67769.4833 -446.3451 0.0000 0.0000 21870.8672 -27188.4587 309.1160 -49059.3259 -27018.3391 309.6791 -695.6839 -667.3263 313046.2262 -11.2904 -11.2845 PRESSURE: 42904500 -198.966 -23.0337 -42.0765 -23.0337 42.4327 56.9938 -42.0765 56.9938 -439.788 GPRESSURE: 42904500 -112.605 183.94 26.1721 150.688 83.1682 85.8018 -61.022 129.987 -481.59 PRESSAVG: 42904500 -55.0274 22.5424 -9.19034 22.5424 35.1274 -87.8216 -9.19034 -87.8216 1.10367 GPRESSAVG: 42904500 -56.4991 24.1024 -9.7983 24.3594 34.5068 -88.4568 -9.24233 -88.0074 1.65369 TIMING: 42904500 CPU: 3665.99, 0.00845531/step Wall: 3665.99, 0.00845531/step, 16.6652 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42904500 1954.4170 10281.4144 6873.4442 84.3026 -67973.9787 -437.7609 0.0000 0.0000 21939.1635 -27278.9979 310.0813 -49218.1614 -27104.0189 310.1735 -198.7738 -170.3421 313169.4763 -6.2654 -6.7795 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 217.226 4.5308 -330.068 4.5308 26.014 253.705 -330.068 253.705 134.79 GPRESSURE: 42905000 94.1796 194.054 -244.718 7.70079 -63.957 64.1746 -331.793 507.689 308.397 PRESSAVG: 42905000 19.1303 -4.70801 -0.80849 -4.70801 -51.8918 12.686 -0.80849 12.686 19.5795 GPRESSAVG: 42905000 19.3557 -2.92313 -0.288836 -6.24739 -52.6791 10.6372 -1.10938 13.3856 20.5738 TIMING: 42905000 CPU: 3670.22, 0.0084584/step Wall: 3670.22, 0.0084584/step, 16.6701 hours remaining, 3826.585938 MB of memory 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 1878.9228 10393.6086 6829.0755 92.1312 -67667.1219 -567.5817 0.0000 0.0000 21844.4305 -27196.5349 308.7424 -49040.9654 -27024.7163 310.4914 126.0101 112.8734 312642.1814 -4.3940 -4.2499 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42905000 PRESSURE: 42905500 -182.986 147.708 42.9345 147.708 -422.519 150.383 42.9345 150.383 199.416 GPRESSURE: 42905500 -235.037 307.445 46.7325 55.5391 -375.125 200.451 62.7655 187.075 207.18 PRESSAVG: 42905500 30.4146 -1.27952 -5.8817 -1.27952 -33.3292 12.4972 -5.8817 12.4972 38.5385 GPRESSAVG: 42905500 31.3039 -2.848 -7.14541 -1.54867 -34.5267 11.6248 -5.18082 10.9198 38.4791 TIMING: 42905500 CPU: 3674.53, 0.00863181/step Wall: 3674.53, 0.00863181/step, 17.0107 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42905500 1895.2753 10209.3046 6867.2357 84.3393 -67971.7572 -404.0449 0.0000 0.0000 22045.5638 -27274.0834 311.5851 -49319.6472 -27096.7410 311.0895 -135.3632 -134.3277 312830.0535 11.8746 11.7521 LDB: ============= START OF LOAD BALANCING ============== 3676.5 LDB: ============== END OF LOAD BALANCING =============== 3676.5 LDB: =============== DONE WITH MIGRATION ================ 3676.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3676.84 LDB: Largest compute 121 load 0.042285 is 14.1% of average load 0.299666 LDB: Average compute 0.010198 is 3.4% of average load 0.299666 LDB: TIME 3676.84 LOAD: AVG 0.299666 MAX 0.324149 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3676.85 LOAD: AVG 0.299666 MAX 0.324149 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3676.85 LOAD: AVG 0.299666 MAX 0.316125 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3676.85 LDB: =============== DONE WITH MIGRATION ================ 3676.85 Info: useSync: 1 useProxySync: 0 PRESSURE: 42906000 -685.529 -30.8056 272.023 -30.8056 406.006 11.6159 272.023 11.6159 -643.478 GPRESSURE: 42906000 -405.582 -237.655 289.194 -28.8325 242.075 -57.0814 50.4937 -41.2807 -639.733 PRESSAVG: 42906000 -17.11 -13.9881 -23.5823 -13.9881 -7.28775 54.3975 -23.5823 54.3975 11.1201 GPRESSAVG: 42906000 -17.5261 -15.4552 -23.8974 -12.9821 -6.47903 54.8303 -22.2062 54.2508 11.2035 TIMING: 42906000 CPU: 3678.78, 0.00848766/step Wall: 3678.78, 0.00848767/step, 16.7254 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42906000 1927.4501 10201.6949 6899.0212 81.3765 -67968.6844 -423.7592 0.0000 0.0000 22100.7513 -27182.1497 312.3651 -49282.9009 -27007.4091 310.4178 -307.6667 -267.7469 311953.4206 -4.4259 -4.2672 PRESSURE: 42906500 -310.317 -135.697 84.7337 -135.697 44.3845 -97.5449 84.7337 -97.5449 285.982 GPRESSURE: 42906500 -192.967 -10.9186 193.602 -158.807 129.552 -163.377 -103.806 47.779 108.857 PRESSAVG: 42906500 62.4137 -0.481281 13.4052 -0.481281 -13.2347 -22.8953 13.4052 -22.8953 -10.8887 GPRESSAVG: 42906500 60.7763 -0.512352 13.2151 -1.03306 -12.5426 -24.1787 14.5959 -22.6698 -11.2447 TIMING: 42906500 CPU: 3683.02, 0.0084833/step Wall: 3683.02, 0.0084833/step, 16.7156 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42906500 1902.9626 10300.5691 6800.7980 90.4786 -67447.5316 -670.3392 0.0000 0.0000 21899.2348 -27123.8277 309.5169 -49023.0624 -26947.5473 310.8749 6.6831 15.1477 312452.0307 12.7634 12.3297 PRESSURE: 42907000 -64.5023 68.2309 203.744 68.2309 -663.146 6.33925 203.744 6.33925 -283.179 GPRESSURE: 42907000 -177.153 84.5563 23.9322 190.642 -501.249 -41.8869 293.831 68.3004 -326.483 PRESSAVG: 42907000 87.165 -11.0012 -34.704 -11.0012 6.4195 -17.298 -34.704 -17.298 -9.69861 GPRESSAVG: 42907000 86.7697 -9.73381 -35.1535 -9.69243 6.92741 -19.0929 -33.1186 -18.0009 -9.61467 TIMING: 42907000 CPU: 3687.25, 0.00847251/step Wall: 3687.25, 0.00847251/step, 16.6932 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42907000 1933.6378 10430.7052 6849.3967 78.1100 -67599.8350 -561.4199 0.0000 0.0000 22043.3219 -26826.0833 311.5534 -48869.4052 -26653.1667 311.5923 -336.9425 -334.9618 312239.5005 27.9619 28.0275 LDB: ============= START OF LOAD BALANCING ============== 3690.08 LDB: ============== END OF LOAD BALANCING =============== 3690.08 LDB: =============== DONE WITH MIGRATION ================ 3690.08 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3690.42 LDB: Largest compute 2961 load 0.039411 is 13.1% of average load 0.300402 LDB: Average compute 0.010237 is 3.4% of average load 0.300402 LDB: TIME 3690.43 LOAD: AVG 0.300402 MAX 0.324414 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3690.43 LOAD: AVG 0.300402 MAX 0.324414 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3690.43 LOAD: AVG 0.300402 MAX 0.31686 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3690.44 LDB: =============== DONE WITH MIGRATION ================ 3690.44 Info: useSync: 1 useProxySync: 0 PRESSURE: 42907500 -453.85 19.2752 29.955 19.2752 -345.194 -433.1 29.955 -433.1 -84.9223 GPRESSURE: 42907500 -352.187 -10.51 -141.226 58.4873 -256.161 -603.001 -27.4509 -201.051 -291.392 PRESSAVG: 42907500 78.7433 -11.9445 -44.1829 -11.9445 37.3337 -9.86419 -44.1829 -9.86419 17.3209 GPRESSAVG: 42907500 79.409 -12.7243 -44.947 -12.9242 36.8547 -8.24105 -46.8898 -11.1678 19.0955 TIMING: 42907500 CPU: 3691.55, 0.00858408/step Wall: 3691.55, 0.00858408/step, 16.9118 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42907500 1892.3264 10344.6493 6871.0637 84.2895 -67767.5042 -721.1504 0.0000 0.0000 21885.5130 -27410.8127 309.3230 -49296.3257 -27235.5977 311.1140 -294.6554 -299.9132 312246.8703 44.4660 45.1197 PRESSURE: 42908000 436.957 270.809 235.505 270.809 881.305 51.4791 235.505 51.4791 -204.874 GPRESSURE: 42908000 463.195 84.2049 215.838 315.386 767.658 83.8853 169.598 -120.692 -68.0652 PRESSAVG: 42908000 100.442 34.3732 -29.2796 34.3732 -68.4956 9.32978 -29.2796 9.32978 -1.25669 GPRESSAVG: 42908000 100.646 35.3211 -28.9574 35.8592 -67.6225 10.3021 -27.9876 8.5286 -2.87324 TIMING: 42908000 CPU: 3695.82, 0.00855367/step Wall: 3695.82, 0.00855367/step, 16.8507 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42908000 1843.4548 10232.2430 6871.8838 84.2381 -67758.1443 -484.8408 0.0000 0.0000 21889.5903 -27321.5752 309.3806 -49211.1655 -27150.0363 309.4312 371.1295 387.5962 311661.9228 10.2298 10.0500 PRESSURE: 42908500 -87.7064 -350.861 -385.799 -350.861 -59.133 109.315 -385.799 109.315 -66.6534 GPRESSURE: 42908500 -177.798 -342.541 -247.211 -337.196 47.699 63.0374 -278.174 -30.4467 -19.3487 PRESSAVG: 42908500 60.5102 19.9913 21.067 19.9913 -0.269074 -35.6219 21.067 -35.6219 7.97594 GPRESSAVG: 42908500 59.6826 20.403 21.9191 20.7721 -1.15426 -37.0983 19.6588 -35.9228 8.03732 TIMING: 42908500 CPU: 3700.1, 0.00856153/step Wall: 3700.1, 0.00856153/step, 16.865 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42908500 1900.0917 10417.0844 6825.7648 84.5824 -67583.0948 -589.9862 0.0000 0.0000 21788.5692 -27156.9884 307.9528 -48945.5577 -26988.8918 309.9896 -71.1642 -49.8160 312595.4072 22.7390 22.1885 LDB: ============= START OF LOAD BALANCING ============== 3703.77 LDB: ============== END OF LOAD BALANCING =============== 3703.77 LDB: =============== DONE WITH MIGRATION ================ 3703.77 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3704.11 LDB: Largest compute 1906 load 0.036335 is 12.1% of average load 0.299768 LDB: Average compute 0.010222 is 3.4% of average load 0.299768 LDB: TIME 3704.12 LOAD: AVG 0.299768 MAX 0.322045 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3704.12 LOAD: AVG 0.299768 MAX 0.322045 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3704.12 LOAD: AVG 0.299768 MAX 0.316166 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3704.12 LDB: =============== DONE WITH MIGRATION ================ 3704.13 Info: useSync: 1 useProxySync: 0 PRESSURE: 42909000 136.764 129.381 367.023 129.381 -287.928 -58.8867 367.023 -58.8867 35.733 GPRESSURE: 42909000 35.1357 69.6118 323.653 123.637 -258.21 17.5431 169.923 -63.9248 141.407 PRESSAVG: 42909000 28.5273 29.001 -18.7757 29.001 -14.4349 20.461 -18.7757 20.461 -33.0131 GPRESSAVG: 42909000 29.2422 29.8287 -16.8869 29.3377 -15.7864 20.1438 -18.4861 21.1333 -32.9686 TIMING: 42909000 CPU: 3704.37, 0.00853106/step Wall: 3704.37, 0.00853106/step, 16.8038 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42909000 1829.4533 10390.8541 6778.5625 93.9568 -67578.9624 -649.3217 0.0000 0.0000 21919.0625 -27216.3948 309.7972 -49135.4573 -27044.5738 309.8600 -38.4769 -27.2226 312749.6883 -6.3069 -6.5043 PRESSURE: 42909500 -493.192 -90.3213 148.012 -90.3213 -186.448 -215.967 148.012 -215.967 30.2235 GPRESSURE: 42909500 -505.367 23.0629 11.5734 -78.4991 -209.003 -93.2014 2.38994 -151.408 111.687 PRESSAVG: 42909500 47.5109 -49.4576 -0.731504 -49.4576 -56.4743 -47.8656 -0.731504 -47.8656 -3.85968 GPRESSAVG: 42909500 45.6336 -52.5068 1.03065 -48.4007 -55.6002 -48.1403 -0.0774946 -47.7123 -3.73444 TIMING: 42909500 CPU: 3708.63, 0.00852399/step Wall: 3708.63, 0.00852399/step, 16.7887 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42909500 1841.6454 10414.6664 6836.5841 78.6718 -67862.4663 -486.6865 0.0000 0.0000 21885.6898 -27291.8952 309.3255 -49177.5849 -27123.9921 310.3665 -216.4721 -200.8943 312487.0872 -4.2743 -4.5670 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 148.124 -184.011 178.818 -184.011 -314.276 399.314 178.818 399.314 -687.18 GPRESSURE: 42910000 212.697 -109.389 120.058 -165.039 -365.867 331.728 -82.0509 409.251 -622.727 PRESSAVG: 42910000 49.205 -38.2079 -28.4224 -38.2079 -41.6053 4.94538 -28.4224 4.94538 20.2076 GPRESSAVG: 42910000 49.4104 -39.5432 -27.6295 -38.8236 -42.0281 3.51425 -27.7571 5.20695 18.8149 TIMING: 42910000 CPU: 3712.88, 0.00850813/step Wall: 3712.88, 0.00850813/step, 16.7563 hours remaining, 3826.585938 MB of memory 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 1937.9709 10342.1734 6823.6929 70.7766 -68241.7972 -384.0914 0.0000 0.0000 21875.2125 -27576.0623 309.1774 -49451.2748 -27413.4328 310.0505 -284.4436 -258.6322 311909.7561 9.2691 8.7324 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42910000 LDB: ============= START OF LOAD BALANCING ============== 3717.42 LDB: ============== END OF LOAD BALANCING =============== 3717.42 LDB: =============== DONE WITH MIGRATION ================ 3717.42 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3717.77 LDB: Largest compute 586 load 0.037810 is 12.6% of average load 0.301223 LDB: Average compute 0.010239 is 3.4% of average load 0.301223 LDB: TIME 3717.77 LOAD: AVG 0.301223 MAX 0.328004 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3717.77 LOAD: AVG 0.301223 MAX 0.328004 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3717.77 LOAD: AVG 0.301223 MAX 0.3177 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3717.78 LDB: =============== DONE WITH MIGRATION ================ 3717.78 Info: useSync: 1 useProxySync: 0 PRESSURE: 42910500 -35.6906 52.7796 -82.8441 52.7796 -21.3979 -232.631 -82.8441 -232.631 816.48 GPRESSURE: 42910500 146.121 -160.457 -144.927 133.521 102.962 -207.31 -15.3121 -447.481 616.73 PRESSAVG: 42910500 -5.80611 30.3158 -38.7839 30.3158 -51.6883 32.5647 -38.7839 32.5647 -20.6056 GPRESSAVG: 42910500 -5.59103 30.7804 -40.5841 27.8336 -52.9116 33.2304 -37.033 29.4684 -21.4206 TIMING: 42910500 CPU: 3717.17, 0.00856141/step Wall: 3717.17, 0.00856141/step, 16.86 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42910500 1837.7497 10415.6238 6802.1502 92.8440 -68018.3769 -395.8034 0.0000 0.0000 21995.5531 -27270.2595 310.8783 -49265.8126 -27100.2773 309.9549 253.1306 288.6045 311435.4441 -26.0333 -26.6411 PRESSURE: 42911000 112.431 136.397 186.624 136.397 -43.9017 -84.1336 186.624 -84.1336 268.047 GPRESSURE: 42911000 144.622 118.282 194.444 255.555 -134 -8.62284 99.6944 -173.765 363.23 PRESSAVG: 42911000 16.7571 9.71624 25.9588 9.71624 -20.7491 -1.68004 25.9588 -1.68004 6.4004 GPRESSAVG: 42911000 16.03 9.36742 23.8307 12.0198 -21.4992 -2.67127 26.5506 -1.84688 7.05354 TIMING: 42911000 CPU: 3721.4, 0.00846059/step Wall: 3721.4, 0.00846059/step, 16.6603 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42911000 1847.0445 10302.1948 6851.2607 78.2008 -67822.0050 -444.7055 0.0000 0.0000 21948.6369 -27239.3727 310.2152 -49188.0096 -27065.7175 310.9254 112.1921 124.6174 312883.1958 0.8028 0.5281 PRESSURE: 42911500 94.4992 -206.21 -168.593 -206.21 752.226 -151.034 -168.593 -151.034 13.8307 GPRESSURE: 42911500 215.646 -256.694 -189.749 -182.146 585.042 -195.107 86.3069 -161.381 108.575 PRESSAVG: 42911500 15.3957 7.27684 25.3978 7.27684 -9.03938 -31.7291 25.3978 -31.7291 -0.335154 GPRESSAVG: 42911500 17.0077 6.53549 22.7664 6.66142 -7.53079 -30.469 26.9821 -31.8818 0.309858 TIMING: 42911500 CPU: 3725.64, 0.00847933/step Wall: 3725.64, 0.00847933/step, 16.696 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42911500 1893.3640 10316.7745 6836.0375 89.5753 -67813.5125 -420.0947 0.0000 0.0000 21886.0238 -27211.8322 309.3302 -49097.8560 -27032.0844 311.1582 286.8520 303.0876 312326.9177 2.0070 3.2622 LDB: ============= START OF LOAD BALANCING ============== 3730.99 LDB: ============== END OF LOAD BALANCING =============== 3730.99 LDB: =============== DONE WITH MIGRATION ================ 3730.99 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3731.33 LDB: Largest compute 1150 load 0.039410 is 13.1% of average load 0.300888 LDB: Average compute 0.010254 is 3.4% of average load 0.300888 LDB: TIME 3731.33 LOAD: AVG 0.300888 MAX 0.330888 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3731.34 LOAD: AVG 0.300888 MAX 0.330888 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3731.34 LOAD: AVG 0.300888 MAX 0.317335 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3731.34 LDB: =============== DONE WITH MIGRATION ================ 3731.34 Info: useSync: 1 useProxySync: 0 PRESSURE: 42912000 -379.254 265.265 -84.3915 265.265 -671.904 130.822 -84.3915 130.822 64.8005 GPRESSURE: 42912000 -213.243 306.77 -92.5904 370.006 -641.51 -56.17 -37.771 16.6683 -109.279 PRESSAVG: 42912000 49.533 37.4151 -33.3573 37.4151 -25.0049 -40.4386 -33.3573 -40.4386 0.0856657 GPRESSAVG: 42912000 50.2174 35.4554 -31.6846 37.6039 -26.5492 -40.7141 -34.2826 -38.283 0.0927637 TIMING: 42912000 CPU: 3729.88, 0.00849506/step Wall: 3729.88, 0.00849506/step, 16.7258 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42912000 1875.2728 10534.0227 6823.4068 80.7449 -67342.4540 -866.3303 0.0000 0.0000 22015.5669 -26879.7703 311.1612 -48895.3372 -26708.2762 310.7806 -328.7857 -321.3437 311762.7694 8.2046 7.9203 PRESSURE: 42912500 -468.807 -148.657 252.315 -148.657 -179.659 150.153 252.315 150.153 -134.094 GPRESSURE: 42912500 -437.983 -6.25286 251.874 24.4692 -209.536 177.449 -30.2034 90.2045 -71.1513 PRESSAVG: 42912500 45.0597 65.5592 -12.286 65.5592 -89.5442 -55.3082 -12.286 -55.3082 1.81831 GPRESSAVG: 42912500 45.7235 66.1739 -13.5795 66.893 -90.6948 -56.5405 -12.4298 -55.2988 0.700064 TIMING: 42912500 CPU: 3734.11, 0.00844471/step Wall: 3734.11, 0.00844471/step, 16.6255 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42912500 1930.9911 10415.4523 6822.2343 82.1535 -67688.6057 -490.4603 0.0000 0.0000 21847.4797 -27080.7552 308.7855 -48928.2349 -26914.0774 311.1692 -260.8534 -239.5568 312282.5315 -14.2221 -14.7571 PRESSURE: 42913000 125.445 47.4624 -129.347 47.4624 342.333 71.7216 -129.347 71.7216 -14.5859 GPRESSURE: 42913000 110.914 -100.527 24.5963 65.9061 373.094 24.8617 -151.71 70.3242 -23.5386 PRESSAVG: 42913000 68.1526 54.7863 21.2239 54.7863 -13.5741 -27.3202 21.2239 -27.3202 6.63901 GPRESSAVG: 42913000 66.4768 55.3895 21.7868 54.1167 -13.7484 -27.7765 21.18 -27.6255 7.95342 TIMING: 42913000 CPU: 3738.36, 0.00850924/step Wall: 3738.36, 0.00850924/step, 16.7514 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42913000 1866.5801 10206.1703 6780.6693 77.5692 -67905.6199 -455.3199 0.0000 0.0000 22093.3674 -27336.5835 312.2608 -49429.9509 -27158.4133 310.7952 151.0641 153.4897 310791.9815 20.4058 20.2273 PRESSURE: 42913500 171.767 218.004 211.965 218.004 -24.2411 10.5725 211.965 10.5725 -312.031 GPRESSURE: 42913500 134.345 341.667 160.061 167.833 14.093 28.2026 304.196 -208.312 -306.019 PRESSAVG: 42913500 -21.0258 -10.1061 -9.05054 -10.1061 -54.7566 -34.3572 -9.05054 -34.3572 -19.5826 GPRESSAVG: 42913500 -22.1512 -9.99638 -8.82199 -9.42748 -53.976 -36.3893 -8.07194 -33.3095 -19.1306 TIMING: 42913500 CPU: 3742.6, 0.00848878/step Wall: 3742.6, 0.00848878/step, 16.7099 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42913500 1914.8926 10423.6785 6816.8142 94.9525 -67732.3739 -473.4971 0.0000 0.0000 21869.0372 -27086.4961 309.0901 -48955.5332 -26912.6691 310.0666 -54.8351 -52.5271 311535.1664 -31.7884 -31.7526 LDB: ============= START OF LOAD BALANCING ============== 3744.58 LDB: ============== END OF LOAD BALANCING =============== 3744.58 LDB: =============== DONE WITH MIGRATION ================ 3744.58 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3744.92 LDB: Largest compute 130 load 0.038652 is 12.8% of average load 0.301555 LDB: Average compute 0.010238 is 3.4% of average load 0.301555 LDB: TIME 3744.92 LOAD: AVG 0.301555 MAX 0.326285 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3744.93 LOAD: AVG 0.301555 MAX 0.326285 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3744.93 LOAD: AVG 0.301555 MAX 0.318125 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3744.93 LDB: =============== DONE WITH MIGRATION ================ 3744.94 Info: useSync: 1 useProxySync: 0 PRESSURE: 42914000 -686.138 160.269 -167.94 160.269 -560.996 -19.3136 -167.94 -19.3136 56.8894 GPRESSURE: 42914000 -742.461 311.831 -113.071 77.3781 -697.284 -39.4843 -91.1303 -73.4829 212.29 PRESSAVG: 42914000 -130.516 -38.9197 39.0281 -38.9197 157.375 -60.1986 39.0281 -60.1986 27.8884 GPRESSAVG: 42914000 -130.723 -40.0352 40.6147 -39.4292 157.402 -57.8136 38.9699 -60.2839 27.6407 TIMING: 42914000 CPU: 3746.88, 0.00855814/step Wall: 3746.88, 0.00855814/step, 16.8453 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42914000 1892.1020 10421.1762 6801.3656 88.3285 -67640.5841 -681.7843 0.0000 0.0000 21767.0631 -27352.3330 307.6489 -49119.3961 -27182.1914 311.5829 -396.7483 -409.1517 312966.5929 18.2492 18.1066 PRESSURE: 42914500 -372.329 321.913 -432.427 321.913 148.659 132.259 -432.427 132.259 -354.863 GPRESSURE: 42914500 -309.411 391.04 -406.37 281.841 195.358 158.529 -541.548 148.5 -304.925 PRESSAVG: 42914500 122.137 -49.4224 -43.417 -49.4224 -7.47982 -68.9517 -43.417 -68.9517 -6.42238 GPRESSAVG: 42914500 120.354 -50.7146 -43.8715 -51.0366 -6.07753 -70.2897 -43.8997 -69.4968 -5.34454 TIMING: 42914500 CPU: 3751.14, 0.00851837/step Wall: 3751.14, 0.00851837/step, 16.7658 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42914500 1827.4715 10392.3928 6750.4525 81.2833 -67722.8769 -697.5542 0.0000 0.0000 21911.1993 -27457.6317 309.6861 -49368.8310 -27292.2099 309.8465 -192.8446 -139.6593 310360.3580 36.0784 36.3107 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 833.348 -152.657 266.963 -152.657 160.819 -18.9149 266.963 -18.9149 848.88 GPRESSURE: 42915000 792.779 -178.519 229.11 -81.8804 156.114 -6.52725 162.36 -25.0299 919.65 PRESSAVG: 42915000 75.9527 -3.72728 42.4873 -3.72728 -47.3553 -64.9197 42.4873 -64.9197 13.9484 GPRESSAVG: 42915000 75.0887 -3.41283 43.0467 -5.82966 -46.7077 -65.9381 40.1184 -64.1035 14.7658 TIMING: 42915000 CPU: 3755.48, 0.00867939/step Wall: 3755.48, 0.00867939/step, 17.0815 hours remaining, 3826.585938 MB of memory 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 1793.7783 10232.3046 6787.9213 96.1077 -68076.2686 -412.1707 0.0000 0.0000 22075.4468 -27502.8804 312.0075 -49578.3273 -27331.7297 309.7180 614.3490 622.8476 309534.9256 14.1819 14.3823 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42915000 LDB: ============= START OF LOAD BALANCING ============== 3758.31 LDB: ============== END OF LOAD BALANCING =============== 3758.31 LDB: =============== DONE WITH MIGRATION ================ 3758.31 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3758.65 LDB: Largest compute 490 load 0.038203 is 12.7% of average load 0.300963 LDB: Average compute 0.010239 is 3.4% of average load 0.300963 LDB: TIME 3758.66 LOAD: AVG 0.300963 MAX 0.326021 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3758.66 LOAD: AVG 0.300963 MAX 0.326021 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3758.66 LOAD: AVG 0.300963 MAX 0.317309 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3758.66 LDB: =============== DONE WITH MIGRATION ================ 3758.67 Info: useSync: 1 useProxySync: 0 PRESSURE: 42915500 -393.116 -267.832 -36.5424 -267.832 -26.4395 75.7629 -36.5424 75.7629 58.1673 GPRESSURE: 42915500 -296.811 -306.358 -57.1625 -200.112 -33.3151 -7.65685 -0.224857 32.9842 20.9861 PRESSAVG: 42915500 40.6804 25.5642 -15.0771 25.5642 -20.3103 -36.1079 -15.0771 -36.1079 -1.31825 GPRESSAVG: 42915500 40.3923 23.9499 -15.5972 25.8268 -20.4248 -35.7671 -13.4992 -36.3496 -0.0543772 TIMING: 42915500 CPU: 3759.76, 0.00855819/step Wall: 3759.76, 0.00855819/step, 16.8418 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42915500 1874.8469 10371.0584 6797.2757 71.2368 -67794.7677 -656.8998 0.0000 0.0000 21855.8287 -27481.4210 308.9035 -49337.2497 -27308.0333 309.4719 -120.4626 -103.0468 310511.4589 6.3506 6.6377 PRESSURE: 42916000 378.881 -190.032 -45.4962 -190.032 -195.922 80.0657 -45.4962 80.0657 -146.126 GPRESSURE: 42916000 314.583 61.3393 62.1173 -240.9 -154.915 41.1335 -113.985 -217.966 -103.226 PRESSAVG: 42916000 -32.8718 -14.0737 4.97519 -14.0737 49.7131 0.545364 4.97519 0.545364 -30.6963 GPRESSAVG: 42916000 -31.9619 -13.5658 6.56168 -13.3738 50.594 0.480919 4.55975 0.561794 -31.3579 TIMING: 42916000 CPU: 3764.02, 0.00851024/step Wall: 3764.02, 0.00851024/step, 16.7463 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42916000 1826.9514 10409.8981 6841.3008 83.9063 -68127.6882 -454.1628 0.0000 0.0000 22047.0322 -27372.7623 311.6059 -49419.7945 -27197.5119 309.6763 12.2774 18.8142 311111.9393 -4.6183 -4.2419 PRESSURE: 42916500 173.011 -240.869 139.521 -240.869 280.583 104.225 139.521 104.225 29.2019 GPRESSURE: 42916500 328.074 -96.638 151.073 -160.825 196.165 94.0082 204.245 -51.6248 66.8372 PRESSAVG: 42916500 -50.4549 -32.4013 20.6278 -32.4013 25.6446 -20.1439 20.6278 -20.1439 1.07878 GPRESSAVG: 42916500 -49.445 -31.7108 22.0003 -32.0301 24.7007 -20.2813 19.5114 -19.1099 1.77764 TIMING: 42916500 CPU: 3768.27, 0.00850927/step Wall: 3768.27, 0.00850927/step, 16.7432 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42916500 1864.0236 10429.3749 6830.0893 82.2353 -68107.5142 -477.8439 0.0000 0.0000 21693.8926 -27685.7423 306.6147 -49379.6350 -27516.6608 308.4232 160.9320 197.0254 310394.3903 -7.9105 -7.6555 LDB: ============= START OF LOAD BALANCING ============== 3771.95 LDB: ============== END OF LOAD BALANCING =============== 3771.95 LDB: =============== DONE WITH MIGRATION ================ 3771.95 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3772.3 LDB: Largest compute 130 load 0.038821 is 12.9% of average load 0.300958 LDB: Average compute 0.010277 is 3.4% of average load 0.300958 LDB: TIME 3772.3 LOAD: AVG 0.300958 MAX 0.330364 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3772.3 LOAD: AVG 0.300958 MAX 0.330364 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3772.31 LOAD: AVG 0.300958 MAX 0.317294 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3772.31 LDB: =============== DONE WITH MIGRATION ================ 3772.31 Info: useSync: 1 useProxySync: 0 PRESSURE: 42917000 555.108 99.1225 -140.736 99.1225 -123.001 -289.691 -140.736 -289.691 129.026 GPRESSURE: 42917000 520.183 39.3499 70.3655 400.658 -101.479 -242.231 -6.79892 -498.427 124.103 PRESSAVG: 42917000 23.8752 51.3175 -29.8634 51.3175 19.0011 -53.6552 -29.8634 -53.6552 -26.5575 GPRESSAVG: 42917000 23.7401 50.2933 -28.1066 51.8606 18.6085 -51.5973 -31.55 -54.6242 -27.8384 TIMING: 42917000 CPU: 3772.55, 0.00854862/step Wall: 3772.55, 0.00854862/step, 16.8194 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42917000 1894.6493 10251.6899 6842.5834 79.6973 -67747.9046 -553.7179 0.0000 0.0000 21817.1854 -27415.8172 308.3573 -49233.0027 -27250.5607 309.2183 187.0441 180.9358 311626.0268 5.4396 4.8367 PRESSURE: 42917500 -68.4681 -121.41 98.9503 -121.41 296.689 177.994 98.9503 177.994 23.6486 GPRESSURE: 42917500 43.4614 -72.7722 57.5474 -67.3575 238.101 60.6469 -15.252 48.102 37.035 PRESSAVG: 42917500 -61.5101 -0.473937 19.7922 -0.473937 -3.32232 -57.1118 19.7922 -57.1118 7.11282 GPRESSAVG: 42917500 -60.4191 1.0737 20.1683 -4.44282 -2.60232 -57.715 22.3069 -58.2209 8.35927 TIMING: 42917500 CPU: 3776.8, 0.00850761/step Wall: 3776.8, 0.0085076/step, 16.7375 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42917500 1893.8162 10319.1771 6802.7392 65.9019 -68044.7607 -421.6909 0.0000 0.0000 21886.1722 -27498.6451 309.3323 -49384.8173 -27320.3535 310.4198 83.9565 106.1992 311574.9964 -19.2399 -18.2207 PRESSURE: 42918000 -183.824 188.554 -328.717 188.554 -121.693 94.9236 -328.717 94.9236 -209.425 GPRESSURE: 42918000 -197.635 117.885 -303.287 166.983 -34.287 99.2258 -237.971 38.2125 -218.251 PRESSAVG: 42918000 90.6873 -23.4196 9.26254 -23.4196 -77.1983 22.9011 9.26254 22.9011 -31.4205 GPRESSAVG: 42918000 90.7932 -26.1628 9.40744 -21.74 -77.0137 21.2277 8.38177 22.6908 -30.9455 TIMING: 42918000 CPU: 3781.05, 0.00850799/step Wall: 3781.05, 0.008508/step, 16.7371 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42918000 1886.2076 10230.4269 6824.1186 81.8649 -67894.8302 -544.8253 0.0000 0.0000 21781.2611 -27635.7764 307.8495 -49417.0376 -27459.5436 308.2198 -171.6474 -150.0578 311745.5803 -5.9772 -5.7220 LDB: ============= START OF LOAD BALANCING ============== 3785.57 LDB: ============== END OF LOAD BALANCING =============== 3785.58 LDB: =============== DONE WITH MIGRATION ================ 3785.58 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3785.92 LDB: Largest compute 145 load 0.037718 is 12.5% of average load 0.302267 LDB: Average compute 0.010262 is 3.4% of average load 0.302267 LDB: TIME 3785.92 LOAD: AVG 0.302267 MAX 0.328162 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3785.92 LOAD: AVG 0.302267 MAX 0.328162 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3785.92 LOAD: AVG 0.302267 MAX 0.318571 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3785.93 LDB: =============== DONE WITH MIGRATION ================ 3785.93 Info: useSync: 1 useProxySync: 0 PRESSURE: 42918500 41.2577 265.279 -155.121 265.279 -391.948 -144.719 -155.121 -144.719 -408.331 GPRESSURE: 42918500 -79.5205 340.522 -97.1233 228.727 -250.765 -241.196 -43.4122 -224.875 -353.378 PRESSAVG: 42918500 -15.6537 51.4199 -15.2477 51.4199 -46.7774 -4.42404 -15.2477 -4.42404 -32.0423 GPRESSAVG: 42918500 -15.8525 50.7076 -16.5013 52.3381 -47.0627 -5.06718 -13.6987 -7.05583 -34.0559 TIMING: 42918500 CPU: 3785.32, 0.00852797/step Wall: 3785.32, 0.00852797/step, 16.7752 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42918500 1838.1538 10338.3327 6793.8102 76.4666 -67879.4647 -526.6711 0.0000 0.0000 22023.0617 -27336.3108 311.2671 -49359.3725 -27158.8465 308.8677 -253.0072 -227.8877 312026.3446 -31.4911 -32.3237 PRESSURE: 42919000 -643.814 -200.417 -26.7674 -200.417 -18.9944 8.58892 -26.7674 8.58892 -356.036 GPRESSURE: 42919000 -680.099 -45.8003 -56.6025 -131.624 74.5779 19.5084 73.3549 141.105 -370.429 PRESSAVG: 42919000 -14.7693 27.3336 -16.8455 27.3336 -25.1153 31.3085 -16.8455 31.3085 -24.8375 GPRESSAVG: 42919000 -15.1195 28.5447 -16.2661 24.97 -26.9883 31.4581 -17.6603 27.868 -25.6933 TIMING: 42919000 CPU: 3789.58, 0.00852961/step Wall: 3789.58, 0.00852961/step, 16.7773 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42919000 1900.8631 10273.7570 6818.8826 84.8684 -67769.9544 -587.0899 0.0000 0.0000 22117.1467 -27161.5265 312.5968 -49278.6732 -26980.4329 311.1303 -339.6149 -325.3167 311438.3039 -21.5740 -22.6004 PRESSURE: 42919500 -444.179 161.661 19.4838 161.661 325.415 84.7028 19.4838 84.7028 -207.515 GPRESSURE: 42919500 -431.624 225.358 104.168 54.5455 307.144 -32.2712 0.229128 -77.5153 -136.323 PRESSAVG: 42919500 11.4296 14.0983 -67.424 14.0983 18.741 -11.9049 -67.424 -11.9049 1.19566 GPRESSAVG: 42919500 10.0249 16.7703 -68.0244 15.9668 20.9855 -13.3985 -64.8932 -9.64526 4.21148 TIMING: 42919500 CPU: 3793.84, 0.00851672/step Wall: 3793.84, 0.00851672/step, 16.7507 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42919500 1925.8707 10408.6864 6815.0118 88.9800 -67654.9732 -690.6384 0.0000 0.0000 21879.2684 -27227.7943 309.2348 -49107.0627 -27057.7401 310.7660 -108.7598 -86.9343 310987.9723 10.4554 11.7406 LDB: ============= START OF LOAD BALANCING ============== 3799.22 LDB: ============== END OF LOAD BALANCING =============== 3799.22 LDB: =============== DONE WITH MIGRATION ================ 3799.22 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3799.56 LDB: Largest compute 98 load 0.040014 is 13.3% of average load 0.300644 LDB: Average compute 0.010252 is 3.4% of average load 0.300644 LDB: TIME 3799.57 LOAD: AVG 0.300644 MAX 0.323586 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3799.57 LOAD: AVG 0.300644 MAX 0.323586 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3799.57 LOAD: AVG 0.300644 MAX 0.317095 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3799.57 LDB: =============== DONE WITH MIGRATION ================ 3799.58 Info: useSync: 1 useProxySync: 0 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 -67.9306 255.027 246.116 255.027 -392.453 283.936 246.116 283.936 -182.09 GPRESSURE: 42920000 -98.7557 282.985 396.664 170.705 -264.087 236.743 286.594 174.255 -177.238 PRESSAVG: 42920000 -13.8475 23.5918 11.4338 23.5918 43.1512 -35.533 11.4338 -35.533 -1.51225 GPRESSAVG: 42920000 -13.0776 20.0983 12.4698 22.7482 43.6108 -34.5535 10.8772 -35.7337 -1.45578 TIMING: 42920000 CPU: 3798.13, 0.00857436/step Wall: 3798.13, 0.00857435/step, 16.8629 hours remaining, 3826.585938 MB of memory 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 1841.6912 10380.8292 6840.5159 77.6822 -67549.8659 -721.5681 0.0000 0.0000 22012.6821 -27118.0334 311.1204 -49130.7155 -26958.6623 311.2382 -214.1578 -180.0269 311106.7848 9.2638 9.6925 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42920000 PRESSURE: 42920500 -485.103 445.044 313.689 445.044 19.3133 9.14695 313.689 9.14695 -420.554 GPRESSURE: 42920500 -500.124 365.074 174.607 484.093 52.7059 33.1891 141.18 -2.68612 -394.996 PRESSAVG: 42920500 -21.0885 15.2141 -30.8866 15.2141 19.1037 25.6398 -30.8866 25.6398 0.177132 GPRESSAVG: 42920500 -22.8856 15.4887 -32.1661 14.1424 18.9977 27.1306 -32.531 27.2866 1.87558 TIMING: 42920500 CPU: 3802.39, 0.00851562/step Wall: 3802.39, 0.00851562/step, 16.7462 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42920500 1859.9554 10436.9427 6769.7670 89.9181 -67628.5958 -679.7112 0.0000 0.0000 22104.2214 -27047.5026 312.4142 -49151.7240 -26876.5317 311.4888 -295.4479 -280.8048 312498.4459 -0.6026 -0.6708 PRESSURE: 42921000 55.1935 -99.873 -48.0641 -99.873 283.456 99.1589 -48.0641 99.1589 450.78 GPRESSURE: 42921000 148.557 -124.494 56.8961 -51.638 265.277 165.487 -111.923 -158.979 489.835 PRESSAVG: 42921000 47.3633 57.2179 9.0507 57.2179 -2.19453 7.2278 9.0507 7.2278 -0.854228 GPRESSAVG: 42921000 46.5664 57.0018 9.95896 56.88 -1.10488 6.4949 8.34774 5.53842 -1.5023 TIMING: 42921000 CPU: 3806.63, 0.00849307/step Wall: 3806.63, 0.00849307/step, 16.7007 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42921000 1902.6979 10191.3032 6795.8267 84.5332 -67760.4659 -327.7921 0.0000 0.0000 22071.3048 -27042.5923 311.9489 -49113.8970 -26877.5910 312.2777 263.1432 301.2230 312028.9617 14.7715 14.6531 PRESSURE: 42921500 155.451 -164.654 -250.797 -164.654 -3.69468 -222.511 -250.797 -222.511 707.884 GPRESSURE: 42921500 52.9876 -52.5253 -354.509 -102.231 248.062 -283.932 -181.208 -222.815 609.801 PRESSAVG: 42921500 25.71 72.6775 -40.9696 72.6775 17.6714 -50.2835 -40.9696 -50.2835 -16.3529 GPRESSAVG: 42921500 24.8023 72.8369 -41.9843 71.5541 16.2186 -48.3819 -38.812 -49.8451 -16.1933 TIMING: 42921500 CPU: 3810.89, 0.0085107/step Wall: 3810.89, 0.00851069/step, 16.7342 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42921500 1874.9724 10316.5362 6824.3097 80.9103 -67463.9027 -726.0539 0.0000 0.0000 21949.6281 -27143.5998 310.2292 -49093.2278 -26972.9063 311.2763 286.5466 303.6168 312174.5827 9.0095 8.2759 LDB: ============= START OF LOAD BALANCING ============== 3812.86 LDB: ============== END OF LOAD BALANCING =============== 3812.86 LDB: =============== DONE WITH MIGRATION ================ 3812.86 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3813.2 LDB: Largest compute 1458 load 0.039723 is 13.2% of average load 0.301180 LDB: Average compute 0.010243 is 3.4% of average load 0.301180 LDB: TIME 3813.21 LOAD: AVG 0.30118 MAX 0.324371 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3813.21 LOAD: AVG 0.30118 MAX 0.324371 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3813.21 LOAD: AVG 0.30118 MAX 0.316956 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3813.21 LDB: =============== DONE WITH MIGRATION ================ 3813.22 Info: useSync: 1 useProxySync: 0 PRESSURE: 42922000 4.20996 296.752 -319.88 296.752 -146.766 -401.928 -319.88 -401.928 -436.038 GPRESSURE: 42922000 -69.0225 304.32 -389.579 400.953 -123.165 -404.642 -375.921 -147.113 -418.825 PRESSAVG: 42922000 12.5823 22.398 24.6875 22.398 3.94751 -20.8827 24.6875 -20.8827 4.636 GPRESSAVG: 42922000 15.59 20.2919 25.5771 24.6387 3.74446 -22.5131 22.8378 -19.3565 5.00194 TIMING: 42922000 CPU: 3815.15, 0.00852321/step Wall: 3815.15, 0.00852321/step, 16.7576 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42922000 1909.9095 10371.7080 6786.5788 77.4048 -67885.0504 -458.2869 0.0000 0.0000 21993.0180 -27204.7181 310.8425 -49197.7362 -27035.0531 310.7172 -192.8646 -203.6708 311832.7025 7.0553 8.1121 PRESSURE: 42922500 155.182 79.5597 -293.313 79.5597 188.855 -197.696 -293.313 -197.696 553.827 GPRESSURE: 42922500 144.823 95.6313 -279.335 223.258 341.045 -109.421 -335.312 -140.198 465.824 PRESSAVG: 42922500 8.87574 50.8674 -14.7241 50.8674 50.6747 15.3211 -14.7241 15.3211 3.89386 GPRESSAVG: 42922500 8.51415 49.855 -16.02 49.3102 52.2022 15.5586 -16.6941 16.1157 3.16347 TIMING: 42922500 CPU: 3819.41, 0.0085278/step Wall: 3819.41, 0.0085278/step, 16.7654 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42922500 1831.5876 10253.0494 6804.7463 86.5382 -68105.7257 -376.2249 0.0000 0.0000 21890.9453 -27615.0838 309.3998 -49506.0291 -27434.6892 310.3516 299.2878 317.2308 310717.8285 21.1481 21.2933 PRESSURE: 42923000 -341.201 400.974 164.014 400.974 -422.752 78.6887 164.014 78.6887 -709.333 GPRESSURE: 42923000 -234.913 397.457 -47.9243 241.502 -363.421 187.369 -18.653 129.446 -796.144 PRESSAVG: 42923000 -29.7306 48.037 27.9034 48.037 44.891 -13.902 27.9034 -13.902 21.4585 GPRESSAVG: 42923000 -29.1861 49.0981 27.2161 48.8494 44.3267 -12.0724 28.5016 -15.1334 22.1306 TIMING: 42923000 CPU: 3823.69, 0.00854833/step Wall: 3823.69, 0.00854833/step, 16.8046 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42923000 1867.5514 10287.5548 6724.7450 85.5311 -67876.9849 -711.1179 0.0000 0.0000 22007.2539 -27615.4667 311.0437 -49622.7206 -27439.0292 308.3010 -491.0951 -464.8262 311077.8995 12.2063 12.4237 LDB: ============= START OF LOAD BALANCING ============== 3826.52 LDB: ============== END OF LOAD BALANCING =============== 3826.52 LDB: =============== DONE WITH MIGRATION ================ 3826.52 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3826.86 LDB: Largest compute 3327 load 0.039499 is 13.1% of average load 0.301494 LDB: Average compute 0.010292 is 3.4% of average load 0.301494 LDB: TIME 3826.86 LOAD: AVG 0.301494 MAX 0.331172 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3826.87 LOAD: AVG 0.301494 MAX 0.331172 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3826.87 LOAD: AVG 0.301494 MAX 0.318021 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3826.87 LDB: =============== DONE WITH MIGRATION ================ 3826.87 Info: useSync: 1 useProxySync: 0 PRESSURE: 42923500 208.909 190.675 156.837 190.675 309.59 119.061 156.837 119.061 -165.564 GPRESSURE: 42923500 344.25 44.2899 157.298 278.846 158.129 413.066 -119.612 15.8817 -116.69 PRESSAVG: 42923500 -29.5753 42.5044 -13.0067 42.5044 59.2363 -2.52702 -13.0067 -2.52702 26.4366 GPRESSAVG: 42923500 -29.0156 41.1275 -14.7331 44.347 60.7594 -1.61267 -13.9705 -0.529998 27.3485 TIMING: 42923500 CPU: 3827.98, 0.00858169/step Wall: 3827.98, 0.00858169/step, 16.869 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42923500 1861.4819 10406.6111 6825.7631 85.7287 -67812.1603 -584.4250 0.0000 0.0000 21834.6498 -27382.3507 308.6041 -49217.0005 -27209.4474 308.9548 117.6450 128.5631 310680.0981 18.6992 19.6974 PRESSURE: 42924000 -453.544 -214.483 134.858 -214.483 -428.701 -285.807 134.858 -285.807 -410.997 GPRESSURE: 42924000 -283.816 -90.2568 180.199 -169.704 -413.121 -112.947 137.707 -224.976 -495.046 PRESSAVG: 42924000 -17.2057 -26.6352 52.8044 -26.6352 -6.32743 59.8533 52.8044 59.8533 -3.03864 GPRESSAVG: 42924000 -16.8661 -25.0939 52.9598 -28.0775 -4.85142 60.3706 53.3995 60.7995 -2.77054 TIMING: 42924000 CPU: 3832.25, 0.00853551/step Wall: 3832.25, 0.00853551/step, 16.777 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42924000 1923.5846 10249.6584 6787.6746 81.4242 -67860.6810 -613.1170 0.0000 0.0000 21824.3509 -27607.1054 308.4586 -49431.4562 -27436.7122 308.9931 -431.0804 -397.3279 312364.1756 -8.8572 -8.1627 PRESSURE: 42924500 80.4003 208.143 64.4461 208.143 434.339 -150.605 64.4461 -150.605 69.8093 GPRESSURE: 42924500 9.09288 100.123 96.3777 -21.7886 421.708 -219.84 -23.3485 -155.715 191.396 PRESSAVG: 42924500 23.9061 -3.06231 38.3367 -3.06231 -62.4016 -0.469493 38.3367 -0.469493 6.26686 GPRESSAVG: 42924500 25.2486 -2.52561 42.0609 -3.52406 -61.4497 -0.148576 36.7116 -0.950275 5.68268 TIMING: 42924500 CPU: 3836.5, 0.00850543/step Wall: 3836.5, 0.00850543/step, 16.7167 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42924500 1822.8314 10343.2398 6777.0911 85.5043 -68020.4598 -395.6709 0.0000 0.0000 21874.6370 -27512.8271 309.1693 -49387.4641 -27346.4193 309.4134 194.8495 207.3989 311329.8104 -10.7429 -10.1728 LDB: ============= START OF LOAD BALANCING ============== 3840.18 LDB: ============== END OF LOAD BALANCING =============== 3840.18 LDB: =============== DONE WITH MIGRATION ================ 3840.18 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3840.52 LDB: Largest compute 130 load 0.038660 is 12.8% of average load 0.300956 LDB: Average compute 0.010253 is 3.4% of average load 0.300956 LDB: TIME 3840.52 LOAD: AVG 0.300956 MAX 0.332188 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3840.53 LOAD: AVG 0.300956 MAX 0.332188 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3840.53 LOAD: AVG 0.300956 MAX 0.317199 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3840.53 LDB: =============== DONE WITH MIGRATION ================ 3840.54 Info: useSync: 1 useProxySync: 0 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 -760.758 1.29238 -432.621 1.29238 -798.476 104.204 -432.621 104.204 -507.16 GPRESSURE: 42925000 -768.576 -142.462 -400.001 57.6932 -675.866 194.236 -257.712 238.709 -468.788 PRESSAVG: 42925000 -53.208 7.86991 33.3024 7.86991 -32.6975 -5.96315 33.3024 -5.96315 24.6765 GPRESSAVG: 42925000 -53.9488 6.16248 33.1213 9.66275 -31.9745 -6.85854 33.4692 -5.33533 24.9912 TIMING: 42925000 CPU: 3840.79, 0.00857876/step Wall: 3840.79, 0.00857876/step, 16.8596 hours remaining, 3826.585938 MB of memory 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 1898.7794 10309.2145 6813.2910 74.8572 -67924.0878 -540.3057 0.0000 0.0000 21949.8890 -27418.3624 310.2329 -49368.2514 -27249.5752 309.1669 -688.7980 -637.7437 312656.9801 -20.4097 -20.3107 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42925000 PRESSURE: 42925500 -183.789 -108.911 142.937 -108.911 -359.402 -391.675 142.937 -391.675 249.837 GPRESSURE: 42925500 -74.8509 -235.02 154.259 -156.353 -384.761 -255.858 87.5468 -290.523 251.946 PRESSAVG: 42925500 -29.5081 -23.4095 -29.7614 -23.4095 23.6705 -38.1574 -29.7614 -38.1574 1.48602 GPRESSAVG: 42925500 -31.6626 -24.6662 -31.8039 -24.7009 25.3091 -38.6907 -29.8496 -39.6056 2.94856 TIMING: 42925500 CPU: 3845.05, 0.00852367/step Wall: 3845.05, 0.00852367/step, 16.7502 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42925500 1889.9838 10447.1360 6799.9998 91.1371 -67859.8559 -647.0487 0.0000 0.0000 22054.4361 -27224.2118 311.7105 -49278.6479 -27051.4968 309.7638 -97.7844 -69.2219 311484.2576 -1.4505 -1.1350 PRESSURE: 42926000 31.0558 425.265 -474.52 425.265 24.9 171.469 -474.52 171.469 95.8106 GPRESSURE: 42926000 30.4401 285.731 -597 403.612 204.907 180.519 -284.801 269.915 16.5889 PRESSAVG: 42926000 50.5791 45.4189 -1.90747 45.4189 -43.2255 -15.5267 -1.90747 -15.5267 5.40643 GPRESSAVG: 42926000 50.0303 45.7789 0.294273 46.5829 -44.7547 -15.7157 -2.32765 -16.9498 6.23642 TIMING: 42926000 CPU: 3849.33, 0.00855825/step Wall: 3849.33, 0.00855825/step, 16.817 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42926000 1889.3058 10481.7389 6821.2326 70.6868 -67863.8162 -578.8794 0.0000 0.0000 21965.7532 -27213.9783 310.4571 -49179.7315 -27048.6095 311.0704 50.5888 83.9787 311401.3403 4.2534 3.8373 LDB: ============= START OF LOAD BALANCING ============== 3853.86 LDB: ============== END OF LOAD BALANCING =============== 3853.86 LDB: =============== DONE WITH MIGRATION ================ 3853.86 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3854.2 LDB: Largest compute 586 load 0.038560 is 12.8% of average load 0.300687 LDB: Average compute 0.010255 is 3.4% of average load 0.300687 LDB: TIME 3854.2 LOAD: AVG 0.300687 MAX 0.328307 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3854.2 LOAD: AVG 0.300687 MAX 0.328307 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3854.21 LOAD: AVG 0.300687 MAX 0.316699 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3854.21 LDB: =============== DONE WITH MIGRATION ================ 3854.21 Info: useSync: 1 useProxySync: 0 PRESSURE: 42926500 -346.888 -221.159 277.683 -221.159 -376.878 -89.928 277.683 -89.928 -310.695 GPRESSURE: 42926500 -618.41 -292.208 198.935 -300.717 -183.18 21.5451 309.718 -46.1701 -250.527 PRESSAVG: 42926500 88.421 -8.91633 -28.2761 -8.91633 -52.8781 -44.3194 -28.2761 -44.3194 10.9683 GPRESSAVG: 42926500 86.6685 -10.9037 -27.8285 -8.63981 -50.844 -43.1482 -28.5079 -43.7352 10.7874 TIMING: 42926500 CPU: 3853.61, 0.00856049/step Wall: 3853.61, 0.00856049/step, 16.8202 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42926500 1849.2124 10335.3904 6821.4520 88.9948 -67911.3430 -573.5404 0.0000 0.0000 21891.7435 -27498.0904 309.4111 -49389.8338 -27320.6557 309.7986 -344.8202 -350.7057 311604.5023 15.5037 15.5373 PRESSURE: 42927000 -82.2274 58.0621 -140.564 58.0621 -500.81 -389.339 -140.564 -389.339 18.0483 GPRESSURE: 42927000 -70.2094 -113.766 14.5926 46.2305 -420.055 -207.869 -119.021 -445.974 -81.3988 PRESSAVG: 42927000 29.9657 21.775 23.7815 21.775 4.43064 -27.3798 23.7815 -27.3798 13.3069 GPRESSAVG: 42927000 32.0323 22.2319 24.2729 22.971 3.16896 -29.5907 24.1024 -27.5999 11.0191 TIMING: 42927000 CPU: 3857.9, 0.00858079/step Wall: 3857.9, 0.00858079/step, 16.8589 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42927000 1859.6569 10344.1614 6867.1930 97.1852 -68022.9397 -593.0861 0.0000 0.0000 22193.8045 -27254.0248 313.6803 -49447.8293 -27078.8334 309.9481 -188.3297 -190.5543 310723.7863 15.9011 15.4068 PRESSURE: 42927500 -43.6817 -109.757 -200.151 -109.757 237.614 183.848 -200.151 183.848 -156.8 GPRESSURE: 42927500 61.9568 -27.9563 -126.145 -49.4678 215.154 111.718 -76.2936 47.2769 -183.573 PRESSAVG: 42927500 -15.803 2.40046 4.75445 2.40046 -48.1089 -11.2144 4.75445 -11.2144 -15.1357 GPRESSAVG: 42927500 -14.7472 3.66089 8.03033 0.420713 -48.0714 -10.3334 3.1363 -12.3973 -12.7338 TIMING: 42927500 CPU: 3862.17, 0.00853128/step Wall: 3862.17, 0.00853128/step, 16.7604 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42927500 1927.5426 10429.6900 6843.2648 70.4854 -67701.3593 -613.6099 0.0000 0.0000 21922.7065 -27121.2798 309.8487 -49043.9863 -26959.0533 310.5268 12.3774 31.1790 311251.5601 -26.3492 -25.1841 LDB: ============= START OF LOAD BALANCING ============== 3867.56 LDB: ============== END OF LOAD BALANCING =============== 3867.56 LDB: =============== DONE WITH MIGRATION ================ 3867.56 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3867.91 LDB: Largest compute 130 load 0.037608 is 12.5% of average load 0.300652 LDB: Average compute 0.010266 is 3.4% of average load 0.300652 LDB: TIME 3867.91 LOAD: AVG 0.300652 MAX 0.329182 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3867.91 LOAD: AVG 0.300652 MAX 0.329182 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3867.91 LOAD: AVG 0.300652 MAX 0.316928 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3867.92 LDB: =============== DONE WITH MIGRATION ================ 3867.92 Info: useSync: 1 useProxySync: 0 PRESSURE: 42928000 -557.58 -81.082 199.366 -81.082 -450.258 281.752 199.366 281.752 72.5736 GPRESSURE: 42928000 -345.169 -182.175 188.565 -3.54716 -442.608 309.861 265.706 116.902 -106.636 PRESSAVG: 42928000 14.4537 -22.818 29.2519 -22.818 22.7271 -20.2761 29.2519 -20.2761 17.0555 GPRESSAVG: 42928000 16.0944 -21.7746 27.5918 -24.1809 23.4299 -18.6951 32.936 -22.1912 16.6049 TIMING: 42928000 CPU: 3866.46, 0.00859192/step Wall: 3866.46, 0.00859192/step, 16.8783 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42928000 1904.7435 10407.0843 6879.9543 78.1250 -67926.3273 -452.3549 0.0000 0.0000 22200.8883 -26907.8867 313.7804 -49108.7750 -26737.8999 312.2738 -311.7546 -298.1375 310961.9494 18.0788 18.7097 PRESSURE: 42928500 72.45 -250.201 -203.172 -250.201 81.8556 -404.097 -203.172 -404.097 -14.0183 GPRESSURE: 42928500 132.471 -151.77 -242.964 -49.3755 138.951 -397.45 -181.663 -385.713 -48.2004 PRESSAVG: 42928500 51.3852 40.1831 31.9106 40.1831 -41.7473 -18.1357 31.9106 -18.1357 -14.3202 GPRESSAVG: 42928500 51.8924 37.4824 31.0683 42.8701 -42.378 -19.9743 32.5158 -17.0118 -12.4719 TIMING: 42928500 CPU: 3870.71, 0.00850698/step Wall: 3870.71, 0.00850698/step, 16.7103 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42928500 1882.4720 10352.4975 6812.2745 89.1219 -67800.1334 -496.4216 0.0000 0.0000 22005.3799 -27154.8092 311.0172 -49160.1891 -26985.4011 311.9767 46.7624 74.4073 312064.2420 -1.5608 -0.9859 PRESSURE: 42929000 528.334 460.387 260.305 460.387 125.695 33.2428 260.305 33.2428 409.785 GPRESSURE: 42929000 427.183 181.961 317.893 183.604 143.119 -117.132 227.752 148.252 557.747 PRESSAVG: 42929000 87.0365 70.8328 60.4309 70.8328 -77.5603 3.30614 60.4309 3.30614 -14.5316 GPRESSAVG: 42929000 88.4425 71.3034 61.549 69.2171 -78.1551 2.6135 59.9513 3.71908 -13.5597 TIMING: 42929000 CPU: 3874.97, 0.00851984/step Wall: 3874.97, 0.00851984/step, 16.7344 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42929000 1829.4846 10307.6988 6804.0947 83.1279 -67921.9065 -457.2091 0.0000 0.0000 21887.0115 -27467.6981 309.3442 -49354.7096 -27294.8494 310.2405 354.6043 376.0165 313246.5364 -1.6852 -1.0908 PRESSURE: 42929500 791.724 275.257 292.521 275.257 11.2352 165.131 292.521 165.131 885.11 GPRESSURE: 42929500 682.698 117.241 89.548 131.638 174.696 135.439 389.794 232.578 889.602 PRESSAVG: 42929500 31.6461 10.879 40.8662 10.879 -13.06 29.493 40.8662 29.493 2.42263 GPRESSAVG: 42929500 30.6235 11.2074 36.9776 10.2912 -10.4777 28.224 40.2692 30.2246 2.96222 TIMING: 42929500 CPU: 3879.24, 0.00852183/step Wall: 3879.24, 0.00852183/step, 16.7371 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42929500 1930.2811 10248.4257 6794.2866 86.3812 -68080.6909 -330.2757 0.0000 0.0000 21844.1823 -27507.4096 308.7389 -49351.5920 -27345.3446 309.2882 562.6899 582.3319 312288.8474 7.0029 7.7027 LDB: ============= START OF LOAD BALANCING ============== 3881.21 LDB: ============== END OF LOAD BALANCING =============== 3881.21 LDB: =============== DONE WITH MIGRATION ================ 3881.21 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3881.55 LDB: Largest compute 155 load 0.038952 is 13.0% of average load 0.300255 LDB: Average compute 0.010208 is 3.4% of average load 0.300255 LDB: TIME 3881.55 LOAD: AVG 0.300255 MAX 0.329696 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3881.55 LOAD: AVG 0.300255 MAX 0.329696 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3881.56 LOAD: AVG 0.300255 MAX 0.316495 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3881.56 LDB: =============== DONE WITH MIGRATION ================ 3881.56 Info: useSync: 1 useProxySync: 0 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 -114.311 -185.742 -16.3262 -185.742 -24.3391 -10.0589 -16.3262 -10.0589 -19.1207 GPRESSURE: 42930000 -197.413 -158.95 -5.34043 -123.109 56.127 -94.9981 15.8778 94.8705 31.0173 PRESSAVG: 42930000 51.4976 -27.4189 6.92318 -27.4189 -54.2414 27.8622 6.92318 27.8622 13.3724 GPRESSAVG: 42930000 51.5144 -27.9684 7.11528 -27.1653 -54.3256 29.4331 7.52619 27.4666 13.1959 TIMING: 42930000 CPU: 3883.53, 0.00858649/step Wall: 3883.53, 0.00858649/step, 16.8629 hours remaining, 3826.585938 MB of memory 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 1905.6973 10320.3692 6813.4726 70.2616 -67694.3137 -671.2450 0.0000 0.0000 22052.1161 -27203.6420 311.6777 -49255.7581 -27040.3638 309.6340 -52.5901 -36.7563 310910.6038 3.5429 3.4616 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42930000 PRESSURE: 42930500 -171.283 237.921 129.655 237.921 -650.889 -232.047 129.655 -232.047 -76.2421 GPRESSURE: 42930500 -380.663 160.19 -64.8763 79.4893 -547.985 -66.855 53.6005 -349.466 -48.5082 PRESSAVG: 42930500 58.0673 -41.8629 -1.60523 -41.8629 -68.7226 5.41926 -1.60523 5.41926 -17.5782 GPRESSAVG: 42930500 59.4213 -39.3094 -1.70597 -42.0255 -69.3197 6.49185 -2.94922 4.89906 -17.2487 TIMING: 42930500 CPU: 3887.82, 0.00858935/step Wall: 3887.82, 0.00858935/step, 16.8673 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42930500 1919.6418 10364.6462 6781.7597 80.8442 -67564.9345 -671.8606 0.0000 0.0000 21915.6926 -27174.2106 309.7496 -49089.9032 -27004.5488 310.4981 -299.4711 -325.7187 311566.5242 -9.4112 -9.0490 PRESSURE: 42931000 -260.856 -577.918 95.4654 -577.918 -26.0521 -102.286 95.4654 -102.286 -20.2759 GPRESSURE: 42931000 -251.225 -426.193 41.2818 -422.976 -103.715 -118.936 129.38 -226.557 77.1616 PRESSAVG: 42931000 0.232196 -35.0501 38.3794 -35.0501 9.85786 13.4729 38.3794 13.4729 -15.9092 GPRESSAVG: 42931000 0.91224 -37.4166 38.7308 -34.0484 9.12807 13.5742 38.4212 13.5331 -16.26 TIMING: 42931000 CPU: 3892.14, 0.00863121/step Wall: 3892.14, 0.00863121/step, 16.9483 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42931000 1840.5601 10385.5315 6860.7039 78.6149 -67598.6836 -552.7238 0.0000 0.0000 22029.3031 -26956.6940 311.3553 -48985.9971 -26786.7400 311.1205 -102.3947 -92.5928 311512.7495 -1.9397 -2.0732 LDB: ============= START OF LOAD BALANCING ============== 3894.97 LDB: ============== END OF LOAD BALANCING =============== 3894.97 LDB: =============== DONE WITH MIGRATION ================ 3894.97 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3895.31 LDB: Largest compute 98 load 0.040893 is 13.6% of average load 0.300280 LDB: Average compute 0.010231 is 3.4% of average load 0.300280 LDB: TIME 3895.31 LOAD: AVG 0.30028 MAX 0.329349 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3895.32 LOAD: AVG 0.30028 MAX 0.329349 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3895.32 LOAD: AVG 0.30028 MAX 0.316199 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3895.32 LDB: =============== DONE WITH MIGRATION ================ 3895.32 Info: useSync: 1 useProxySync: 0 PRESSURE: 42931500 -380.573 222.354 -182.228 222.354 101.297 145.581 -182.228 145.581 -636.856 GPRESSURE: 42931500 -265.385 89.7969 -203.465 319.837 88.0349 141.653 -110.233 -7.5088 -606.458 PRESSAVG: 42931500 -87.9336 31.4916 -19.1928 31.4916 22.3451 28.2149 -19.1928 28.2149 4.81606 GPRESSAVG: 42931500 -89.0279 31.2195 -18.8691 33.188 23.4709 29.4442 -16.6766 28.6445 4.77515 TIMING: 42931500 CPU: 3896.41, 0.00854186/step Wall: 3896.41, 0.00854186/step, 16.7717 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42931500 1861.2146 10355.7413 6802.9725 76.8371 -67475.7141 -704.8826 0.0000 0.0000 21977.2460 -27106.5851 310.6195 -49083.8311 -26946.0287 310.9055 -305.3773 -261.2691 312072.6510 -20.2575 -20.2606 PRESSURE: 42932000 -97.2288 -132.546 256.886 -132.546 -265.67 -152.458 256.886 -152.458 -829.973 GPRESSURE: 42932000 -97.7886 -24.4634 89.371 -123.068 -328.654 -258.171 187.392 -189.067 -745.443 PRESSAVG: 42932000 -4.21813 -58.2238 37.6991 -58.2238 13.5085 35.2257 37.6991 35.2257 -21.8376 GPRESSAVG: 42932000 -5.66028 -59.4032 36.9027 -58.8312 15.3781 34.3988 35.3876 35.3598 -22.6961 TIMING: 42932000 CPU: 3900.67, 0.00851416/step Wall: 3900.67, 0.00851416/step, 16.7161 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42932000 1812.5277 10240.8142 6820.2981 94.5436 -67604.6417 -606.8572 0.0000 0.0000 21883.7364 -27359.5790 309.2979 -49243.3154 -27187.4830 310.6453 -397.6240 -390.6286 311607.6122 -4.1824 -4.3261 PRESSURE: 42932500 523.004 -200.968 157.048 -200.968 465.606 -52.0845 157.048 -52.0845 9.9515 GPRESSURE: 42932500 645.129 -11.241 -94.0077 -226.607 251.985 -142.183 -110.125 21.9954 121.719 PRESSAVG: 42932500 56.387 -18.0003 21.4218 -18.0003 -51.7879 5.83659 21.4218 5.83659 12.4177 GPRESSAVG: 42932500 54.1418 -16.6109 20.8486 -17.3652 -53.1676 6.4897 21.4563 6.19001 13.6367 TIMING: 42932500 CPU: 3905.01, 0.00869589/step Wall: 3905.01, 0.00869589/step, 17.0717 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42932500 1916.5330 10361.6341 6839.8314 99.8312 -67856.6619 -545.7497 0.0000 0.0000 21953.4728 -27231.1091 310.2835 -49184.5819 -27062.0242 309.5211 332.8538 339.6112 310162.8882 5.6723 4.8703 LDB: ============= START OF LOAD BALANCING ============== 3908.75 LDB: ============== END OF LOAD BALANCING =============== 3908.75 LDB: =============== DONE WITH MIGRATION ================ 3908.75 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3909.1 LDB: Largest compute 1194 load 0.042156 is 13.9% of average load 0.302331 LDB: Average compute 0.010328 is 3.4% of average load 0.302331 LDB: TIME 3909.1 LOAD: AVG 0.302331 MAX 0.339304 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3909.1 LOAD: AVG 0.302331 MAX 0.339304 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3909.11 LOAD: AVG 0.302331 MAX 0.318926 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3909.11 LDB: =============== DONE WITH MIGRATION ================ 3909.11 Info: useSync: 1 useProxySync: 0 PRESSURE: 42933000 -671.081 62.0269 64.9216 62.0269 -152.973 -166.312 64.9216 -166.312 -122.752 GPRESSURE: 42933000 -698.46 259.888 334.679 265.453 -185.601 145.583 -224.479 -107.837 60.5754 PRESSAVG: 42933000 -6.60846 -8.08445 31.5269 -8.08445 24.7663 -14.9915 31.5269 -14.9915 17.4117 GPRESSAVG: 42933000 -4.32173 -9.33639 33.5348 -7.77047 25.1228 -14.8116 32.3143 -15.8634 16.1784 TIMING: 42933000 CPU: 3909.38, 0.00872323/step Wall: 3909.38, 0.00872323/step, 17.1242 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42933000 1861.7692 10385.5174 6809.7191 86.8498 -67617.9096 -753.1579 0.0000 0.0000 21801.8581 -27425.3539 308.1407 -49227.2120 -27264.6927 309.7027 -315.6020 -274.4951 311214.4536 11.8565 12.3265 PRESSURE: 42933500 -235.681 -185.653 -131.705 -185.653 -332.708 -62.0532 -131.705 -62.0532 -56.1013 GPRESSURE: 42933500 -276.963 -547.304 -9.3716 -94.4905 -167.647 117.411 -78.2338 116.304 -145.614 PRESSAVG: 42933500 -49.5178 -0.254432 -38.2727 -0.254432 39.9551 -4.29931 -38.2727 -4.29931 -14.7722 GPRESSAVG: 42933500 -48.5154 -0.152329 -37.9281 0.00220218 39.7159 -4.23461 -36.7722 -4.2983 -14.7801 TIMING: 42933500 CPU: 3913.68, 0.00859927/step Wall: 3913.68, 0.00859927/step, 16.8797 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42933500 1857.6814 10384.6101 6842.2690 87.0595 -67942.1249 -487.8653 0.0000 0.0000 21709.5339 -27548.8364 306.8358 -49258.3703 -27374.1011 309.6833 -208.1635 -196.7413 311047.7503 -8.1116 -7.8599 PRESSURE: 42934000 -123.786 341.056 66.4727 341.056 -434.056 -107.052 66.4727 -107.052 -321.293 GPRESSURE: 42934000 -128.655 333.719 158.519 418.141 -387.652 -156.019 36.6998 -164.144 -315.14 PRESSAVG: 42934000 -54.3893 14.603 44.8449 14.603 25.2466 27.6864 44.8449 27.6864 -20.8808 GPRESSAVG: 42934000 -54.5918 16.1922 45.269 14.4467 24.8673 28.8637 45.3081 26.7195 -21.2447 TIMING: 42934000 CPU: 3917.96, 0.00856417/step Wall: 3917.96, 0.00856417/step, 16.8096 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42934000 1861.1203 10258.9248 6797.2016 84.8894 -67579.5353 -774.1923 0.0000 0.0000 21953.0710 -27398.5203 310.2779 -49351.5913 -27221.1618 309.6869 -293.0452 -277.1487 311855.2456 -16.6745 -16.9897 LDB: ============= START OF LOAD BALANCING ============== 3922.52 LDB: ============== END OF LOAD BALANCING =============== 3922.52 LDB: =============== DONE WITH MIGRATION ================ 3922.52 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3922.87 LDB: Largest compute 130 load 0.041688 is 13.9% of average load 0.300790 LDB: Average compute 0.010238 is 3.4% of average load 0.300790 LDB: TIME 3922.87 LOAD: AVG 0.30079 MAX 0.32969 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3922.87 LOAD: AVG 0.30079 MAX 0.32969 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3922.88 LOAD: AVG 0.30079 MAX 0.317326 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3922.88 LDB: =============== DONE WITH MIGRATION ================ 3922.88 Info: useSync: 1 useProxySync: 0 PRESSURE: 42934500 757.856 -302.373 347.619 -302.373 -144.353 38.7406 347.619 38.7406 -69.2625 GPRESSURE: 42934500 695.958 -210.893 189.774 -327.981 -6.12622 -52.1844 473.893 106.03 -19.8412 PRESSAVG: 42934500 -30.2069 -36.6079 -59.907 -36.6079 24.2216 19.3311 -59.907 19.3311 19.8875 GPRESSAVG: 42934500 -29.6553 -37.4901 -60.6821 -36.2223 22.3885 17.289 -61.483 18.3632 19.4112 TIMING: 42934500 CPU: 3922.27, 0.00862442/step Wall: 3922.27, 0.00862442/step, 16.9266 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42934500 1860.2060 10251.6320 6815.0618 91.3565 -67809.7246 -438.0359 0.0000 0.0000 21837.9681 -27391.5362 308.6510 -49229.5042 -27222.5236 309.7518 181.4134 223.3300 310812.2134 4.6340 4.0481 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 -157.184 -202.804 -132.689 -202.804 -273.609 -25.2432 -132.689 -25.2432 329.504 GPRESSURE: 42935000 -195.121 -75.367 -168.759 -58.6923 -180.931 61.2036 15.7135 45.9453 332.8 PRESSAVG: 42935000 -84.9754 -45.8541 -21.1877 -45.8541 33.6539 43.7957 -21.1877 43.7957 29.1555 GPRESSAVG: 42935000 -85.7036 -44.7676 -23.2256 -45.5301 32.289 44.9074 -20.8158 45.3827 30.5157 TIMING: 42935000 CPU: 3926.52, 0.00850526/step Wall: 3926.52, 0.00850526/step, 16.6916 hours remaining, 3826.585938 MB of memory 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 1864.1805 10237.2555 6783.5813 94.4852 -67688.2407 -590.2655 0.0000 0.0000 21911.7251 -27387.2786 309.6935 -49299.0037 -27214.7160 309.2854 -33.7627 -14.4174 312272.5881 -7.3887 -7.6329 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42935000 PRESSURE: 42935500 42.8633 -115.291 22.7676 -115.291 -214.191 -63.536 22.7676 -63.536 441.184 GPRESSURE: 42935500 -2.97062 91.6245 24.4945 -253.026 10.015 -110.479 73.3274 0.0210033 333.499 PRESSAVG: 42935500 -56.4333 -59.9848 31.7911 -59.9848 57.2694 18.0068 31.7911 18.0068 17.8024 GPRESSAVG: 42935500 -56.7688 -61.21 33.1433 -60.6921 58.2455 20.4291 32.5482 18.4786 19.5394 TIMING: 42935500 CPU: 3930.81, 0.00856823/step Wall: 3930.81, 0.00856823/step, 16.814 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42935500 1822.3512 10321.2686 6791.6650 86.9170 -67596.9239 -638.6485 0.0000 0.0000 21815.1275 -27398.2433 308.3282 -49213.3707 -27241.2822 309.4334 89.9522 113.5145 311602.4385 6.2128 7.0054 LDB: ============= START OF LOAD BALANCING ============== 3936.19 LDB: ============== END OF LOAD BALANCING =============== 3936.19 LDB: =============== DONE WITH MIGRATION ================ 3936.19 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3936.53 LDB: Largest compute 121 load 0.039512 is 13.1% of average load 0.300946 LDB: Average compute 0.010268 is 3.4% of average load 0.300946 LDB: TIME 3936.53 LOAD: AVG 0.300946 MAX 0.325543 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3936.54 LOAD: AVG 0.300946 MAX 0.325543 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3936.54 LOAD: AVG 0.300946 MAX 0.317395 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3936.54 LDB: =============== DONE WITH MIGRATION ================ 3936.54 Info: useSync: 1 useProxySync: 0 PRESSURE: 42936000 -130.327 275.506 74.9754 275.506 3.28072 -139.579 74.9754 -139.579 -32.2207 GPRESSURE: 42936000 -120.964 390.34 9.24059 284.567 -46.6683 5.31949 53.6375 -107.659 66.9881 PRESSAVG: 42936000 -22.8765 -49.0849 2.25599 -49.0849 62.7234 61.3592 2.25599 61.3592 -9.99824 GPRESSAVG: 42936000 -21.4382 -48.9078 -0.173023 -49.2901 63.1561 61.1146 2.90665 58.722 -9.81442 TIMING: 42936000 CPU: 3935.08, 0.00855443/step Wall: 3935.08, 0.00855443/step, 16.7857 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42936000 1862.5779 10372.7979 6742.2850 94.5758 -67810.2953 -616.4762 0.0000 0.0000 21914.5270 -27440.0080 309.7331 -49354.5350 -27271.8746 309.6504 -53.0891 -33.5479 311844.3132 9.9495 10.6345 PRESSURE: 42936500 89.7841 39.2027 223.607 39.2027 320.641 110.668 223.607 110.668 -47.95 GPRESSURE: 42936500 124.398 -68.1412 194.9 -86.9393 370.475 179.504 -6.70714 148.18 -163.362 PRESSAVG: 42936500 -70.077 -16.4576 35.5064 -16.4576 27.6108 9.92813 35.5064 9.92813 8.61452 GPRESSAVG: 42936500 -69.1108 -15.2122 36.5363 -16.5855 29.3446 8.03026 33.7264 8.55927 8.61956 TIMING: 42936500 CPU: 3939.36, 0.00854287/step Wall: 3939.36, 0.00854287/step, 16.7618 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42936500 1878.4715 10257.8778 6814.2741 74.9113 -67808.6550 -526.3678 0.0000 0.0000 21999.2323 -27310.2559 310.9303 -49309.4882 -27138.8070 310.1102 120.8252 110.5037 310890.3979 -11.2839 -10.3822 PRESSURE: 42937000 109.942 -0.988131 35.174 -0.988131 339.279 -207.667 35.174 -207.667 56.8356 GPRESSURE: 42937000 284.953 156.184 41.5637 -107.101 252.44 -174.422 46.2198 -86.0994 -13.9629 PRESSAVG: 42937000 -14.0967 -10.5264 -32.2288 -10.5264 29.8007 45.4135 -32.2288 45.4135 -17.2005 GPRESSAVG: 42937000 -14.3996 -10.6078 -34.3643 -10.3042 30.5264 45.3767 -31.7621 45.5958 -14.4197 TIMING: 42937000 CPU: 3943.64, 0.00857696/step Wall: 3943.64, 0.00857696/step, 16.8275 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42937000 1849.5992 10421.7314 6786.2358 88.2511 -67965.0114 -472.3214 0.0000 0.0000 21937.9260 -27353.5894 310.0638 -49291.5153 -27190.8181 309.9633 168.6855 174.4766 310220.3507 -0.4989 0.5690 PRESSURE: 42937500 204.942 -444.803 12.5266 -444.803 321.011 161.57 12.5266 161.57 358.108 GPRESSURE: 42937500 260.054 -276.815 29.1065 -367.599 282.097 398.416 -52.9006 83.4537 404.623 PRESSAVG: 42937500 37.9323 -1.157 -0.0883055 -1.157 19.7123 9.91059 -0.0883054 9.91059 16.7705 GPRESSAVG: 42937500 38.9032 -2.85787 1.4329 0.852452 20.9701 10.3556 0.793281 8.40682 14.8367 TIMING: 42937500 CPU: 3947.93, 0.00857894/step Wall: 3947.93, 0.00857894/step, 16.8302 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42937500 1898.2115 10316.0141 6781.5537 81.0345 -67792.6955 -495.8085 0.0000 0.0000 21838.0044 -27373.6857 308.6515 -49211.6902 -27199.4225 310.1116 294.6871 315.5913 311008.1311 24.8050 24.9034 LDB: ============= START OF LOAD BALANCING ============== 3949.9 LDB: ============== END OF LOAD BALANCING =============== 3949.9 LDB: =============== DONE WITH MIGRATION ================ 3949.91 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3950.25 LDB: Largest compute 121 load 0.041289 is 13.8% of average load 0.300102 LDB: Average compute 0.010244 is 3.4% of average load 0.300102 LDB: TIME 3950.25 LOAD: AVG 0.300102 MAX 0.327687 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3950.25 LOAD: AVG 0.300102 MAX 0.327687 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3950.26 LOAD: AVG 0.300102 MAX 0.316553 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3950.26 LDB: =============== DONE WITH MIGRATION ================ 3950.26 Info: useSync: 1 useProxySync: 0 PRESSURE: 42938000 -621.628 175.863 60.8108 175.863 -345.613 4.01957 60.8108 4.01957 807.496 GPRESSURE: 42938000 -459.667 145.992 64.6985 242.696 -274.117 -101.53 156.51 132.447 585.971 PRESSAVG: 42938000 -17.6801 28.3793 -18.6471 28.3793 15.764 0.515214 -18.6471 0.515214 -22.8021 GPRESSAVG: 42938000 -16.4133 28.0294 -19.912 27.4654 14.167 1.75656 -18.7664 -0.467458 -23.4898 TIMING: 42938000 CPU: 3952.21, 0.008546/step Wall: 3952.21, 0.00854601/step, 16.7644 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42938000 1843.1418 10311.0353 6803.8063 100.4676 -67925.2715 -431.8335 0.0000 0.0000 21942.2198 -27356.4343 310.1245 -49298.6541 -27180.3726 309.8253 -53.2483 -49.2711 311986.4552 -8.2394 -8.5787 PRESSURE: 42938500 -9.39871 -35.0101 -164.212 -35.0101 129.377 158.475 -164.212 158.475 121.178 GPRESSURE: 42938500 109.162 -97.6145 48.8615 -69.351 60.7782 262.175 -210.268 134.346 163.508 PRESSAVG: 42938500 -77.4913 24.5584 -29.8076 24.5584 -18.012 25.6686 -29.8076 25.6686 15.4277 GPRESSAVG: 42938500 -78.497 25.0434 -29.6971 25.2306 -18.2474 26.322 -28.5643 25.9131 15.3853 TIMING: 42938500 CPU: 3956.47, 0.00851964/step Wall: 3956.47, 0.00851964/step, 16.7115 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42938500 1883.8702 10191.5775 6759.4995 85.4092 -67759.7888 -459.1674 0.0000 0.0000 21962.6267 -27335.9732 310.4129 -49298.5999 -27163.9032 309.5420 80.3853 111.1494 310505.6825 -26.6919 -27.1197 PRESSURE: 42939000 -352.183 244.036 269.043 244.036 365.613 261.688 269.043 261.688 0.385201 GPRESSURE: 42939000 -326.435 116.943 134.873 113.324 334.706 272.578 109.936 279.567 81.8473 PRESSAVG: 42939000 -47.1101 -33.482 -42.3828 -33.482 14.077 94.9997 -42.3828 94.9997 -25.6122 GPRESSAVG: 42939000 -46.7968 -35.3262 -42.4063 -34.1253 14.4005 93.7796 -40.8388 95.4203 -25.4732 TIMING: 42939000 CPU: 3960.73, 0.00852764/step Wall: 3960.73, 0.00852763/step, 16.726 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42939000 1854.1078 10411.1904 6833.8117 75.9993 -67873.2634 -461.1258 0.0000 0.0000 21916.5715 -27242.7084 309.7620 -49159.2799 -27072.2127 310.6215 4.6049 30.0394 310597.0590 -19.5484 -19.2898 LDB: ============= START OF LOAD BALANCING ============== 3963.55 LDB: ============== END OF LOAD BALANCING =============== 3963.55 LDB: =============== DONE WITH MIGRATION ================ 3963.56 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3963.9 LDB: Largest compute 130 load 0.041369 is 13.8% of average load 0.300172 LDB: Average compute 0.010231 is 3.4% of average load 0.300172 LDB: TIME 3963.9 LOAD: AVG 0.300172 MAX 0.322848 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3963.9 LOAD: AVG 0.300172 MAX 0.322848 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3963.9 LOAD: AVG 0.300172 MAX 0.316634 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3963.91 LDB: =============== DONE WITH MIGRATION ================ 3963.91 Info: useSync: 1 useProxySync: 0 PRESSURE: 42939500 68.6039 -387.779 40.4402 -387.779 165.703 38.9967 40.4402 38.9967 395.162 GPRESSURE: 42939500 135.659 -183.691 16.526 -302.598 124.265 215.392 -58.5004 -296.831 379.955 PRESSAVG: 42939500 16.6046 58.7033 -32.0217 58.7033 53.3751 32.2339 -32.0217 32.2339 8.97868 GPRESSAVG: 42939500 16.9734 56.4806 -32.6253 60.6083 53.0415 30.8271 -33.593 33.4789 10.4507 TIMING: 42939500 CPU: 3965.04, 0.00862315/step Wall: 3965.04, 0.00862315/step, 16.9122 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42939500 1897.5488 10410.2136 6822.3522 77.1856 -67637.4355 -624.9599 0.0000 0.0000 21903.3940 -27151.7011 309.5757 -49055.0951 -26977.8142 310.6256 209.8230 213.2931 310892.6988 26.3195 26.8219 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 88.7739 86.2951 75.003 86.2951 -872.841 -13.9445 75.003 -13.9445 -548.158 GPRESSURE: 42940000 48.4077 164.157 163.123 -55.693 -807.763 91.2987 -161.088 -33.9169 -520.396 PRESSAVG: 42940000 -27.1442 -7.97695 -78.9332 -7.97695 53.9385 38.3323 -78.9332 38.3323 2.57957 GPRESSAVG: 42940000 -26.1253 -7.83137 -78.8018 -6.78447 53.4915 39.8286 -77.2712 39.1585 -0.401851 TIMING: 42940000 CPU: 3969.36, 0.00862725/step Wall: 3969.36, 0.00862725/step, 16.919 hours remaining, 3826.585938 MB of memory 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 1926.1085 10426.9215 6833.5775 91.8747 -67579.5491 -783.9386 0.0000 0.0000 21890.0132 -27194.9924 309.3866 -49085.0056 -27023.6324 311.3351 -444.0753 -426.5838 311965.8808 9.7913 8.9881 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42940000 PRESSURE: 42940500 372.679 -314.439 175.875 -314.439 222.685 -11.3154 175.875 -11.3154 -720.632 GPRESSURE: 42940500 267.874 -365.707 129.179 -160.14 161.075 -141.207 107.061 -140.008 -526.394 PRESSAVG: 42940500 -114.158 25.7386 -41.3987 25.7386 72.4918 11.8987 -41.3987 11.8987 2.77717 GPRESSAVG: 42940500 -114.374 26.8744 -41.7463 27.6956 71.6916 13.4166 -41.8756 13.5083 2.24766 TIMING: 42940500 CPU: 3973.62, 0.00852856/step Wall: 3973.62, 0.00852856/step, 16.7243 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42940500 1889.1118 10278.7943 6805.1539 79.7014 -67532.5143 -723.0460 0.0000 0.0000 22075.2241 -27127.5748 312.0043 -49202.7989 -26957.5504 310.5238 -41.7561 -32.4819 311401.1597 -12.9631 -13.4783 LDB: ============= START OF LOAD BALANCING ============== 3977.29 LDB: ============== END OF LOAD BALANCING =============== 3977.29 LDB: =============== DONE WITH MIGRATION ================ 3977.29 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3977.63 LDB: Largest compute 2942 load 0.039534 is 13.2% of average load 0.299180 LDB: Average compute 0.010216 is 3.4% of average load 0.299180 LDB: TIME 3977.63 LOAD: AVG 0.29918 MAX 0.327774 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3977.63 LOAD: AVG 0.29918 MAX 0.327774 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3977.64 LOAD: AVG 0.29918 MAX 0.31531 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3977.64 LDB: =============== DONE WITH MIGRATION ================ 3977.64 Info: useSync: 1 useProxySync: 0 PRESSURE: 42941000 -92.8148 -66.0031 -15.5789 -66.0031 -65.84 298.817 -15.5789 298.817 -132.503 GPRESSURE: 42941000 -67.4912 -2.20016 22.1615 -62.7985 -88.8907 292.609 -19.9704 147.982 -38.3331 PRESSAVG: 42941000 -26.4797 17.6779 10.2971 17.6779 70.6002 46.0049 10.2971 46.0049 -16.0729 GPRESSAVG: 42941000 -27.776 15.5112 9.93699 16.8678 70.523 45.0315 11.0061 47.9828 -14.7905 TIMING: 42941000 CPU: 3977.88, 0.00851893/step Wall: 3977.88, 0.00851893/step, 16.7042 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42941000 1870.0176 10232.2824 6800.0888 82.6201 -67630.9617 -456.8391 0.0000 0.0000 21985.1053 -27117.6866 310.7306 -49102.7918 -26939.8003 311.5676 -97.0525 -64.9050 312127.1878 9.3492 9.3188 PRESSURE: 42941500 414.61 -127.562 -310.855 -127.562 33.4594 15.919 -310.855 15.919 473.965 GPRESSURE: 42941500 280.938 7.69373 -246.399 -140.072 78.1529 60.2 -300.359 45.4174 536.024 PRESSAVG: 42941500 -44.963 -21.6213 -30.5246 -21.6213 30.9131 -10.4878 -30.5246 -10.4878 27.2816 GPRESSAVG: 42941500 -46.9787 -21.4266 -29.6905 -22.3883 30.1645 -10.5126 -31.1192 -10.4204 25.0078 TIMING: 42941500 CPU: 3982.13, 0.00850312/step Wall: 3982.13, 0.00850312/step, 16.672 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42941500 1884.7164 10310.1203 6832.8836 81.1550 -67574.6103 -562.1773 0.0000 0.0000 21799.8914 -27228.0210 308.1129 -49027.9125 -27058.4441 310.6501 307.3445 298.3717 312454.7016 4.4106 2.7312 PRESSURE: 42942000 562.471 169.397 -34.6532 169.397 151.312 -154.835 -34.6532 -154.835 253.053 GPRESSURE: 42942000 634.564 308.908 2.1926 200.094 143.721 -161.779 88.7495 -152.925 252.97 PRESSAVG: 42942000 8.68668 -50.9831 3.99901 -50.9831 5.53143 -14.6021 3.99901 -14.6021 -23.4349 GPRESSAVG: 42942000 9.75069 -51.9191 5.04447 -51.2418 5.11952 -13.4302 4.064 -16.8965 -23.3423 TIMING: 42942000 CPU: 3986.41, 0.00856286/step Wall: 3986.41, 0.00856286/step, 16.788 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42942000 1928.5609 10426.2931 6820.7722 77.0395 -67886.5620 -334.8823 0.0000 0.0000 21833.9668 -27134.8118 308.5945 -48968.7786 -26966.8142 309.6176 322.2788 343.7517 313234.0662 -3.0723 -2.8240 LDB: ============= START OF LOAD BALANCING ============== 3990.93 LDB: ============== END OF LOAD BALANCING =============== 3990.93 LDB: =============== DONE WITH MIGRATION ================ 3990.94 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3991.28 LDB: Largest compute 128 load 0.039990 is 13.3% of average load 0.299842 LDB: Average compute 0.010227 is 3.4% of average load 0.299842 LDB: TIME 3991.28 LOAD: AVG 0.299842 MAX 0.33057 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 3991.28 LOAD: AVG 0.299842 MAX 0.33057 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 3991.29 LOAD: AVG 0.299842 MAX 0.31633 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 3991.29 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3991.29 PRESSURE: 42942500 -87.09 119.82 -344.599 119.82 43.5202 75.7175 -344.599 75.7175 -597.743 GPRESSURE: 42942500 -38.7234 48.3168 -98.1605 119.579 79.5357 110.066 -126.459 39.7393 -618.997 PRESSAVG: 42942500 -22.656 -49.0743 63.1469 -49.0743 0.392725 6.21388 63.1469 6.21388 -28.6883 GPRESSAVG: 42942500 -23.5733 -50.4044 63.6004 -49.6686 0.997485 4.60473 63.9024 5.20043 -26.9463 TIMING: 42942500 CPU: 3990.68, 0.00853209/step Wall: 3990.68, 0.00853209/step, 16.7265 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42942500 1897.7150 10429.2901 6811.7214 73.1934 -67983.8110 -534.4571 0.0000 0.0000 22069.3049 -27237.0434 311.9207 -49306.3484 -27063.3851 309.7306 -213.7710 -192.7284 312019.7706 -16.9839 -16.5074 PRESSURE: 42943000 -173.526 -214.377 -509.117 -214.377 -79.8236 138.296 -509.117 138.296 97.999 GPRESSURE: 42943000 -337.477 -174.241 -426.707 -203.115 32.4948 36.0208 -498.482 156.185 130.335 PRESSAVG: 42943000 -33.6712 -60.9183 15.8311 -60.9183 32.9251 -21.6151 15.8311 -21.6151 1.14575 GPRESSAVG: 42943000 -35.1398 -61.5667 16.0631 -60.2564 30.9178 -23.8692 14.435 -20.918 1.38081 TIMING: 42943000 CPU: 3994.91, 0.00846712/step Wall: 3994.91, 0.00846712/step, 16.5979 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42943000 1877.5975 10352.0678 6858.8462 87.0225 -67842.4969 -467.4638 0.0000 0.0000 21958.1467 -27176.2800 310.3496 -49134.4267 -27001.6130 310.4492 -51.7834 -58.2158 311236.6344 0.1332 -0.9471 PRESSURE: 42943500 41.7869 342.413 -343.274 342.413 257.234 42.9938 -343.274 42.9938 -332.827 GPRESSURE: 42943500 -7.42476 81.5948 -306.369 450.339 329.537 -76.3398 -389.061 -118.95 -319.927 PRESSAVG: 42943500 -16.5596 22.3064 24.9215 22.3064 27.6953 18.1719 24.9215 18.1719 14.2985 GPRESSAVG: 42943500 -15.5314 22.0037 23.978 22.5013 28.1428 19.1681 27.5434 17.7903 14.5628 TIMING: 42943500 CPU: 3999.16, 0.0085016/step Wall: 3999.16, 0.0085016/step, 16.6643 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42943500 1876.7401 10322.3158 6813.9925 76.3555 -67775.2410 -648.1461 0.0000 0.0000 22009.3285 -27324.6547 311.0730 -49333.9832 -27153.6572 309.9951 -11.2688 0.7283 312028.1163 8.4781 9.0581 LDB: ============= START OF LOAD BALANCING ============== 4004.55 LDB: ============== END OF LOAD BALANCING =============== 4004.55 LDB: =============== DONE WITH MIGRATION ================ 4004.55 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4004.89 LDB: Largest compute 468 load 0.038380 is 12.8% of average load 0.300627 LDB: Average compute 0.010275 is 3.4% of average load 0.300627 LDB: TIME 4004.9 LOAD: AVG 0.300627 MAX 0.32069 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4004.9 LOAD: AVG 0.300627 MAX 0.32069 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4004.9 LOAD: AVG 0.300627 MAX 0.317038 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4004.9 LDB: =============== DONE WITH MIGRATION ================ 4004.91 Info: useSync: 1 useProxySync: 0 PRESSURE: 42944000 404.527 -46.0147 -140.92 -46.0147 -159.953 32.1172 -140.92 32.1172 395.343 GPRESSURE: 42944000 350.839 -36.5507 -126.629 -55.8752 38.5728 77.6454 -87.1019 -125.154 275.664 PRESSAVG: 42944000 -20.4668 -50.607 -5.55389 -50.607 65.2565 -23.253 -5.55389 -23.253 0.196081 GPRESSAVG: 42944000 -19.1284 -49.7139 -5.55658 -50.6782 63.6496 -23.7031 -5.73692 -22.8949 -0.750352 TIMING: 42944000 CPU: 4003.45, 0.00857204/step Wall: 4003.45, 0.00857204/step, 16.8012 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42944000 1856.7502 10304.5524 6829.0406 89.1582 -68011.8977 -385.7702 0.0000 0.0000 21994.7822 -27323.3842 310.8674 -49318.1664 -27145.4339 309.6923 213.3058 221.6922 309934.4565 14.9953 14.5903 PRESSURE: 42944500 403.426 -134.157 209.45 -134.157 524.837 551.949 209.45 551.949 42.7417 GPRESSURE: 42944500 313.474 -107.778 59.9747 -127.367 589.217 403.273 181.795 326.248 122.461 PRESSAVG: 42944500 31.2003 -32.2216 -13.5285 -32.2216 0.431884 57.5716 -13.5285 57.5716 8.41407 GPRESSAVG: 42944500 30.1045 -32.919 -13.4007 -31.8838 0.473582 57.8413 -11.2868 57.5003 7.33736 TIMING: 42944500 CPU: 4007.71, 0.00852845/step Wall: 4007.71, 0.00852845/step, 16.7146 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42944500 1856.5981 10331.0577 6806.2076 88.9884 -67806.1963 -568.2803 0.0000 0.0000 22022.1730 -27269.4517 311.2545 -49291.6248 -27091.4443 310.9405 323.6681 341.7172 310742.9475 13.3488 12.6385 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 813.542 -25.7773 172.489 -25.7773 476.691 -100.209 172.489 -100.209 -133.564 GPRESSURE: 42945000 781.642 31.3594 169.019 61.3376 394.306 -41.2822 221.678 67.4577 36.0079 PRESSAVG: 42945000 -34.4358 -69.9725 -22.9018 -69.9725 0.710672 9.32708 -22.9018 9.32708 7.40535 GPRESSAVG: 42945000 -34.0646 -70.9758 -20.4822 -69.4411 2.14228 8.39428 -26.2202 9.65805 7.90966 TIMING: 42945000 CPU: 4012, 0.00858135/step Wall: 4012, 0.00858134/step, 16.8171 hours remaining, 3826.585938 MB of memory 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 1843.9681 10439.0768 6845.6974 86.9230 -67819.0400 -538.2611 0.0000 0.0000 22050.8753 -27090.7604 311.6602 -49141.6357 -26912.8948 311.3977 385.5562 403.9852 310386.2039 -8.7733 -8.0042 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42945000 PRESSURE: 42945500 331.738 -31.1429 -157.25 -31.1429 -279.611 -84.381 -157.25 -84.381 579.11 GPRESSURE: 42945500 264.23 29.5695 -161.747 -15.0653 -161.759 -111.534 -72.1102 -168.577 578.591 PRESSAVG: 42945500 33.7219 1.64081 31.6129 1.64081 -54.585 -27.6296 31.6129 -27.6296 11.344 GPRESSAVG: 42945500 33.2932 0.755923 30.7703 -0.168238 -56.5862 -27.8255 34.8024 -28.558 10.5598 TIMING: 42945500 CPU: 4016.28, 0.00854307/step Wall: 4016.28, 0.00854307/step, 16.7409 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42945500 1841.4508 10337.3455 6762.7146 96.0969 -67733.0583 -621.0362 0.0000 0.0000 22009.3148 -27307.1720 311.0728 -49316.4868 -27138.6464 310.8066 210.4123 227.0206 310593.6559 -3.1730 -4.2444 LDB: ============= START OF LOAD BALANCING ============== 4018.25 LDB: ============== END OF LOAD BALANCING =============== 4018.25 LDB: =============== DONE WITH MIGRATION ================ 4018.25 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4018.6 LDB: Largest compute 130 load 0.040594 is 13.5% of average load 0.300680 LDB: Average compute 0.010235 is 3.4% of average load 0.300680 LDB: TIME 4018.6 LOAD: AVG 0.30068 MAX 0.326076 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4018.6 LOAD: AVG 0.30068 MAX 0.326076 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4018.6 LOAD: AVG 0.30068 MAX 0.317113 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4018.61 LDB: =============== DONE WITH MIGRATION ================ 4018.61 Info: useSync: 1 useProxySync: 0 PRESSURE: 42946000 208.708 121.035 306.169 121.035 93.5326 264.527 306.169 264.527 -74.6627 GPRESSURE: 42946000 352.316 261.504 143.931 132.134 -158.042 158.184 241.488 -6.01562 0.492895 PRESSAVG: 42946000 -17.7015 -46.4259 -5.72806 -46.4259 -0.453379 -30.1896 -5.72806 -30.1896 2.15222 GPRESSAVG: 42946000 -17.4827 -45.4899 -5.69075 -46.3725 -0.646283 -28.8061 -5.80215 -31.1619 2.195 TIMING: 42946000 CPU: 4020.55, 0.00855925/step Wall: 4020.55, 0.00855925/step, 16.7714 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42946000 1814.1051 10445.3531 6815.3612 81.8538 -67864.6997 -675.7883 0.0000 0.0000 22067.2943 -27316.5204 311.8922 -49383.8147 -27151.7711 309.9159 75.8595 64.9221 309572.9052 -5.3342 -5.3113 PRESSURE: 42946500 240.906 -78.8037 -114.935 -78.8037 -64.3757 -147.793 -114.935 -147.793 -517.021 GPRESSURE: 42946500 374.203 -256.636 63.9119 4.84116 -79.8286 26.686 -119.63 -33.8832 -635.796 PRESSAVG: 42946500 -66.8466 18.1061 -33.4224 18.1061 3.30734 -25.3795 -33.4224 -25.3795 -8.14443 GPRESSAVG: 42946500 -66.1003 19.6107 -33.2761 18.5996 5.98416 -24.891 -33.3039 -26.6627 -8.82328 TIMING: 42946500 CPU: 4024.82, 0.00853118/step Wall: 4024.82, 0.00853118/step, 16.7152 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42946500 1847.3453 10381.3571 6799.6658 81.8382 -67915.5822 -469.0396 0.0000 0.0000 21771.5201 -27502.8954 307.7119 -49274.4154 -27327.3724 310.0336 -113.4970 -113.8074 311719.8091 -23.8946 -22.9798 PRESSURE: 42947000 87.7838 -313.465 -80.6869 -313.465 250.142 -317.501 -80.6869 -317.501 524.548 GPRESSURE: 42947000 305.641 -123.986 -257.603 -144.181 43.0472 -469.464 84.8963 -383.266 544.303 PRESSAVG: 42947000 -27.246 -25.1862 -23.022 -25.1862 -2.03695 -15.3756 -23.022 -15.3756 5.86486 GPRESSAVG: 42947000 -28.5384 -23.4677 -24.0601 -24.9247 -0.497768 -14.3277 -22.4154 -14.637 5.73214 TIMING: 42947000 CPU: 4029.09, 0.00853963/step Wall: 4029.09, 0.00853963/step, 16.7306 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42947000 1880.9627 10359.1473 6837.5413 74.3573 -68219.4576 -491.5303 0.0000 0.0000 22021.3435 -27537.6358 311.2428 -49558.9793 -27362.9136 308.8889 287.4911 297.6639 309660.5588 -7.8060 -7.7680 LDB: ============= START OF LOAD BALANCING ============== 4031.91 LDB: ============== END OF LOAD BALANCING =============== 4031.91 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4031.91 LDB: ============= START OF LOAD BALANCING ============== 4032.25 LDB: Largest compute 2882 load 0.039256 is 13.0% of average load 0.301344 LDB: Average compute 0.010275 is 3.4% of average load 0.301344 LDB: TIME 4032.25 LOAD: AVG 0.301344 MAX 0.327365 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4032.25 LOAD: AVG 0.301344 MAX 0.327365 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4032.26 LOAD: AVG 0.301344 MAX 0.317758 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4032.26 LDB: =============== DONE WITH MIGRATION ================ 4032.26 Info: useSync: 1 useProxySync: 0 PRESSURE: 42947500 122.424 -110.547 -13.8394 -110.547 -652.907 377.107 -13.8394 377.107 -231.405 GPRESSURE: 42947500 103.017 -192.744 7.36141 -36.7051 -551.358 485.484 120.789 230.827 -214.087 PRESSAVG: 42947500 72.3948 -8.14153 56.596 -8.14153 -61.4565 19.4609 56.596 19.4609 -3.18937 GPRESSAVG: 42947500 70.4254 -10.3421 55.3284 -8.19134 -58.9215 19.9449 53.3048 19.5972 -3.34121 TIMING: 42947500 CPU: 4033.34, 0.00850618/step Wall: 4033.34, 0.00850618/step, 16.6638 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42947500 1908.0972 10286.6604 6774.4558 85.3138 -67827.8574 -612.7585 0.0000 0.0000 21657.4190 -27728.6696 306.0992 -49386.0887 -27542.5007 308.7089 -253.9626 -220.8092 311462.7904 2.5830 2.7209 PRESSURE: 42948000 -70.3943 -84.5227 58.0852 -84.5227 -206.953 -40.9028 58.0852 -40.9028 -480.69 GPRESSURE: 42948000 -89.2142 -26.4849 -47.5632 -140.274 -192.451 -87.657 156.973 -193.839 -432.675 PRESSAVG: 42948000 45.4195 -63.0108 -80.393 -63.0108 -64.7526 45.7649 -80.393 45.7649 -0.193726 GPRESSAVG: 42948000 45.7069 -63.3731 -79.8252 -61.9622 -64.855 44.4976 -79.1205 47.4403 -0.715737 TIMING: 42948000 CPU: 4037.61, 0.00854016/step Wall: 4037.61, 0.00854016/step, 16.7292 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42948000 1858.1226 10367.7540 6790.4381 72.2236 -67806.8969 -694.7661 0.0000 0.0000 21901.6661 -27511.4586 309.5513 -49413.1248 -27349.5789 308.3442 -252.6789 -238.1134 310667.0560 -6.5090 -6.6213 PRESSURE: 42948500 51.4308 -170.991 22.2668 -170.991 -574.75 -221.245 22.2668 -221.245 -319.586 GPRESSURE: 42948500 60.6907 -119.863 155.373 -116.194 -455.57 -77.5984 -54.5667 -292.064 -376.252 PRESSAVG: 42948500 104.203 -40.2698 -51.3917 -40.2698 -46.1047 -38.0629 -51.3917 -38.0629 14.7087 GPRESSAVG: 42948500 102.825 -42.1416 -50.7129 -39.3533 -45.9383 -35.4273 -53.5202 -39.4663 14.6163 TIMING: 42948500 CPU: 4041.88, 0.00852816/step Wall: 4041.88, 0.00852816/step, 16.7045 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42948500 1859.2266 10274.4837 6860.9781 88.5582 -67578.2729 -835.8292 0.0000 0.0000 22021.7522 -27309.1034 311.2486 -49330.8555 -27138.1981 310.1081 -280.9683 -257.0437 310165.7366 24.2689 23.8344 LDB: ============= START OF LOAD BALANCING ============== 4045.56 LDB: ============== END OF LOAD BALANCING =============== 4045.56 LDB: =============== DONE WITH MIGRATION ================ 4045.56 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4045.9 LDB: Largest compute 130 load 0.043167 is 14.3% of average load 0.301644 LDB: Average compute 0.010251 is 3.4% of average load 0.301644 LDB: TIME 4045.91 LOAD: AVG 0.301644 MAX 0.327489 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4045.91 LOAD: AVG 0.301644 MAX 0.327489 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4045.91 LOAD: AVG 0.301644 MAX 0.318036 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4045.91 LDB: =============== DONE WITH MIGRATION ================ 4045.92 Info: useSync: 1 useProxySync: 0 PRESSURE: 42949000 -713.174 44.7949 277.678 44.7949 -657 94.2377 277.678 94.2377 181.133 GPRESSURE: 42949000 -631.399 -19.6578 305.767 -37.8338 -645.823 5.85733 272.419 -19.4971 108.253 PRESSAVG: 42949000 77.7308 -3.12964 40.0573 -3.12964 -96.2681 3.88832 40.0573 3.88832 9.70384 GPRESSAVG: 42949000 77.6968 -2.90993 41.1628 -1.68862 -96.4951 1.04406 38.6393 3.29527 9.9117 TIMING: 42949000 CPU: 4046.15, 0.00853577/step Wall: 4046.15, 0.00853576/step, 16.7182 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42949000 1886.0887 10388.8737 6770.0875 85.5876 -68024.5540 -476.5919 0.0000 0.0000 21895.4275 -27475.0808 309.4631 -49370.5083 -27304.1394 310.0110 -396.3470 -389.6566 311472.2908 -2.9445 -2.9622 PRESSURE: 42949500 104.961 97.1148 -322.01 97.1148 -246.512 -133.29 -322.01 -133.29 95.2006 GPRESSURE: 42949500 181.772 123.818 -370.751 -199.306 -277.263 -120.724 -266.282 -220.934 59.1961 PRESSAVG: 42949500 -18.2121 49.6413 23.5515 49.6413 1.99017 -34.5014 23.5515 -34.5014 17.0222 GPRESSAVG: 42949500 -17.9448 50.0111 22.7823 48.7284 2.82812 -33.2133 24.0037 -34.4955 16.7215 TIMING: 42949500 CPU: 4050.39, 0.00849669/step Wall: 4050.39, 0.00849669/step, 16.6405 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42949500 1779.0089 10372.5212 6805.9939 80.6624 -68060.1165 -489.8930 0.0000 0.0000 21941.1170 -27570.7062 310.1089 -49511.8232 -27404.8087 309.7093 -15.4501 -12.0981 310161.2712 0.2668 0.5350 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 79.0052 -111.803 -341.736 -111.803 53.9446 -61.0877 -341.736 -61.0877 42.7477 GPRESSURE: 42950000 23.7484 -107.939 -371.236 -81.984 146.426 15.6576 -284.915 -102.608 56.9139 PRESSAVG: 42950000 -36.4971 21.4893 22.0586 21.4893 28.5898 -28.6592 22.0586 -28.6592 12.7743 GPRESSAVG: 42950000 -36.3656 22.0693 23.055 22.1908 28.5226 -29.494 22.1203 -29.7587 12.7901 TIMING: 42950000 CPU: 4054.7, 0.00860447/step Wall: 4054.7, 0.00860447/step, 16.8504 hours remaining, 3826.585938 MB of memory 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 1907.0358 10213.5429 6761.9069 81.5794 -67976.4135 -417.0627 0.0000 0.0000 22009.9039 -27419.5073 311.0811 -49429.4112 -27252.6931 309.7434 58.5658 75.6961 310594.8429 1.6223 1.6490 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42950000 LDB: ============= START OF LOAD BALANCING ============== 4059.24 LDB: ============== END OF LOAD BALANCING =============== 4059.24 LDB: =============== DONE WITH MIGRATION ================ 4059.24 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4059.59 LDB: Largest compute 121 load 0.041011 is 13.6% of average load 0.300716 LDB: Average compute 0.010268 is 3.4% of average load 0.300716 LDB: TIME 4059.59 LOAD: AVG 0.300716 MAX 0.327273 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4059.59 LOAD: AVG 0.300716 MAX 0.327273 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4059.6 LOAD: AVG 0.300716 MAX 0.31716 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4059.6 LDB: =============== DONE WITH MIGRATION ================ 4059.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42950500 -399.712 -210.188 -356.923 -210.188 -12.4762 -224.67 -356.923 -224.67 321.833 GPRESSURE: 42950500 -377.733 -30.3177 -370.704 -185.392 -136.97 -214.829 -194.281 -75.0893 487.27 PRESSAVG: 42950500 -33.1629 -15.9012 -19.7046 -15.9012 38.5214 -7.61116 -19.7046 -7.61116 39.0409 GPRESSAVG: 42950500 -34.467 -15.7885 -20.6218 -14.7691 38.395 -6.55202 -17.9934 -8.26882 40.6118 TIMING: 42950500 CPU: 4058.99, 0.00858603/step Wall: 4058.99, 0.00858603/step, 16.8131 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42950500 1909.7482 10475.2851 6757.0147 83.7545 -67685.1612 -708.8378 0.0000 0.0000 21930.5017 -27237.6949 309.9589 -49168.1966 -27070.3841 309.9276 -30.1184 -9.1443 311281.9884 14.7998 14.8466 PRESSURE: 42951000 -707.562 93.8314 143.403 93.8314 -108.895 -189.137 143.403 -189.137 257.776 GPRESSURE: 42951000 -333.588 115.84 72.0335 51.9895 -245.09 -265.259 188.835 -204.589 134.072 PRESSAVG: 42951000 15.0623 -50.7248 -35.2461 -50.7248 -20.2744 -18.2659 -35.2461 -18.2659 -1.54489 GPRESSAVG: 42951000 16.2465 -47.9418 -35.7699 -51.885 -19.6593 -19.9465 -37.0717 -18.6317 -2.50437 TIMING: 42951000 CPU: 4063.23, 0.00848422/step Wall: 4063.23, 0.00848422/step, 16.6126 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42951000 1835.3430 10205.5094 6805.8712 95.8696 -67863.3859 -669.1163 0.0000 0.0000 22035.5320 -27554.3770 311.4433 -49589.9091 -27373.4018 309.4862 -186.2273 -148.2017 311869.3721 -2.2523 -1.9724 PRESSURE: 42951500 262.005 97.3198 58.2984 97.3198 410.384 -241.143 58.2984 -241.143 714.331 GPRESSURE: 42951500 338.961 -106.292 -23.2636 109.807 314.342 -224.06 -107.375 -85.6728 762.684 PRESSAVG: 42951500 62.5089 7.21304 31.8085 7.21304 -41.7139 -17.9728 31.8085 -17.9728 -0.545455 GPRESSAVG: 42951500 62.9141 9.06815 32.229 5.56372 -40.1083 -16.6763 31.2358 -19.0664 -0.00568109 TIMING: 42951500 CPU: 4067.5, 0.00853244/step Wall: 4067.5, 0.00853244/step, 16.7058 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42951500 1811.5279 10373.6307 6811.7917 77.2205 -67984.5293 -481.5323 0.0000 0.0000 22071.4749 -27320.4159 311.9513 -49391.8908 -27151.5450 310.1147 462.2400 471.9955 311248.4421 6.7499 7.6000 LDB: ============= START OF LOAD BALANCING ============== 4072.89 LDB: ============== END OF LOAD BALANCING =============== 4072.89 LDB: =============== DONE WITH MIGRATION ================ 4072.89 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4073.23 LDB: Largest compute 1480 load 0.040278 is 13.4% of average load 0.300538 LDB: Average compute 0.010257 is 3.4% of average load 0.300538 LDB: TIME 4073.24 LOAD: AVG 0.300538 MAX 0.326339 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4073.24 LOAD: AVG 0.300538 MAX 0.326339 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4073.24 LOAD: AVG 0.300538 MAX 0.316897 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4073.24 LDB: =============== DONE WITH MIGRATION ================ 4073.24 Info: useSync: 1 useProxySync: 0 PRESSURE: 42952000 48.5156 36.7919 -333.31 36.7919 -61.7479 -166.755 -333.31 -166.755 -626.701 GPRESSURE: 42952000 8.69499 81.9942 -357.905 9.42698 16.7498 71.8382 -313.957 -338.873 -638.781 PRESSAVG: 42952000 -7.96636 -17.2482 5.43089 -17.2482 -1.94993 -23.7186 5.43089 -23.7186 10.6041 GPRESSAVG: 42952000 -8.44826 -19.3412 5.42354 -17.9293 -3.22291 -25.7326 4.81771 -21.9011 12.8627 TIMING: 42952000 CPU: 4071.78, 0.00857535/step Wall: 4071.78, 0.00857535/step, 16.7886 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42952000 1866.8120 10378.4416 6806.5456 75.5017 -67556.3271 -855.4140 0.0000 0.0000 22066.9065 -27217.5338 311.8868 -49284.4403 -27038.1348 310.7354 -213.3110 -204.4454 311728.0934 0.2293 0.3972 PRESSURE: 42952500 -214.562 212.271 -504.674 212.271 -752.39 110.667 -504.674 110.667 -468.919 GPRESSURE: 42952500 -45.7509 261.942 -524.225 174.4 -715.905 48.0884 -330.778 44.0344 -660.488 PRESSAVG: 42952500 -5.1333 43.1888 6.61435 43.1888 44.2145 -7.7245 6.61435 -7.7245 22.0551 GPRESSAVG: 42952500 -3.45137 43.1355 6.17528 44.2013 44.7497 -8.984 4.47344 -6.75509 21.09 TIMING: 42952500 CPU: 4076.02, 0.00846964/step Wall: 4076.02, 0.00846964/step, 16.5805 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42952500 1930.9199 10524.4335 6743.1468 90.0356 -68038.9757 -570.0509 0.0000 0.0000 21952.3000 -27368.1909 310.2670 -49320.4909 -27199.0269 311.4668 -478.6241 -474.0480 311096.4015 20.3788 20.7961 PRESSURE: 42953000 -126.289 -263.671 -125.189 -263.671 215.232 -110.854 -125.189 -110.854 -408.734 GPRESSURE: 42953000 -129.116 -380.562 76.6776 -484.469 161.749 -129.943 -53.8021 -266.211 -255.362 PRESSAVG: 42953000 -18.3612 6.59897 -6.07307 6.59897 -16.2506 -2.35277 -6.07307 -2.35277 -5.55147 GPRESSAVG: 42953000 -18.5142 5.02874 -6.59043 6.31341 -17.0589 -3.68896 -3.70492 -2.99143 -5.68446 TIMING: 42953000 CPU: 4080.29, 0.00854471/step Wall: 4080.29, 0.00854471/step, 16.7263 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42953000 1852.3898 10336.0144 6818.0980 78.4586 -67681.2667 -773.3593 0.0000 0.0000 21944.1710 -27425.4942 310.1521 -49369.6653 -27256.3183 310.7146 -106.5968 -74.2430 310926.6609 -13.3878 -13.7525 PRESSURE: 42953500 -160.485 286.51 80.6759 286.51 -785.363 -26.9385 80.6759 -26.9385 564.112 GPRESSURE: 42953500 86.8896 383.268 232.125 164.713 -778.361 115.835 21.3254 -10.7542 352.123 PRESSAVG: 42953500 -54.5565 -11.0506 -2.54877 -11.0506 32.2155 56.6324 -2.54877 56.6324 4.29018 GPRESSAVG: 42953500 -55.1258 -7.22526 0.0697277 -9.92201 32.692 57.4745 -2.90565 58.4975 2.20118 TIMING: 42953500 CPU: 4084.57, 0.00854604/step Wall: 4084.57, 0.00854604/step, 16.7277 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42953500 1880.5702 10423.2720 6776.1992 85.7058 -67629.8252 -746.8366 0.0000 0.0000 21853.2931 -27357.6217 308.8676 -49210.9148 -27181.5335 310.7211 -127.2453 -113.1161 311343.5319 -6.0170 -6.7442 LDB: ============= START OF LOAD BALANCING ============== 4086.54 LDB: ============== END OF LOAD BALANCING =============== 4086.54 LDB: =============== DONE WITH MIGRATION ================ 4086.54 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4086.88 LDB: Largest compute 1730 load 0.038693 is 12.8% of average load 0.301419 LDB: Average compute 0.010267 is 3.4% of average load 0.301419 LDB: TIME 4086.88 LOAD: AVG 0.301419 MAX 0.325753 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4086.88 LOAD: AVG 0.301419 MAX 0.325753 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4086.88 LOAD: AVG 0.301419 MAX 0.317944 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4086.89 LDB: =============== DONE WITH MIGRATION ================ 4086.89 Info: useSync: 1 useProxySync: 0 PRESSURE: 42954000 -106.374 85.7379 196.911 85.7379 412.301 246.281 196.911 246.281 -104.003 GPRESSURE: 42954000 -31.3695 148.498 231.625 -133.471 360.944 242.74 307.637 248.371 -50.4613 PRESSAVG: 42954000 55.263 -34.9282 -31.9377 -34.9282 -88.1279 98.8352 -31.9377 98.8352 2.46192 GPRESSAVG: 42954000 53.2632 -36.5514 -31.8921 -35.4275 -86.9343 98.537 -31.6293 98.5734 2.40993 TIMING: 42954000 CPU: 4088.81, 0.00848912/step Wall: 4088.81, 0.00848912/step, 16.6151 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42954000 1867.9799 10368.9254 6792.2435 80.8172 -67900.2139 -458.6346 0.0000 0.0000 22126.9112 -27121.9713 312.7349 -49248.8825 -26954.4379 310.4716 67.3081 93.0379 311001.3883 -10.1344 -10.4204 PRESSURE: 42954500 -604.087 234.926 288.624 234.926 247.714 -49.8985 288.624 -49.8985 162.284 GPRESSURE: 42954500 -537.67 266.86 364.657 280.901 133.113 -67.1348 307.889 -309.85 232.139 PRESSAVG: 42954500 -36.9127 -52.9944 1.42224 -52.9944 -29.8263 11.6843 1.42224 11.6843 -17.9448 GPRESSAVG: 42954500 -38.0104 -53.2989 -0.847542 -52.3053 -29.7636 11.083 2.61253 10.5107 -16.3243 TIMING: 42954500 CPU: 4093.05, 0.00848325/step Wall: 4093.05, 0.00848325/step, 16.6024 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42954500 1902.7060 10400.2060 6766.5425 71.8927 -67831.3332 -487.5755 0.0000 0.0000 21792.2687 -27385.2928 308.0051 -49177.5615 -27214.9093 310.6756 -64.6961 -57.4728 310885.5431 -28.2279 -28.0328 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 -682.076 -88.3304 164.728 -88.3304 530.136 -288.26 164.728 -288.26 -568.559 GPRESSURE: 42955000 -666.299 -0.263524 96.6674 -305.873 416.009 -251.765 -50.1317 -299.328 -440.397 PRESSAVG: 42955000 -52.1141 -34.1295 46.0256 -34.1295 -10.5021 12.2616 46.0256 12.2616 -37.1741 GPRESSAVG: 42955000 -51.6251 -33.7763 47.5465 -33.7227 -9.02739 13.7925 46.1008 12.8519 -38.7625 TIMING: 42955000 CPU: 4097.33, 0.00855027/step Wall: 4097.33, 0.00855027/step, 16.7324 hours remaining, 3826.585938 MB of memory 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 1886.5069 10465.4750 6746.3044 87.2747 -68036.4946 -486.7100 0.0000 0.0000 21785.3648 -27552.2788 307.9075 -49337.6436 -27382.9705 310.1628 -240.1663 -230.2289 312023.0091 -33.2634 -33.1383 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42955000 LDB: ============= START OF LOAD BALANCING ============== 4100.16 LDB: ============== END OF LOAD BALANCING =============== 4100.16 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4100.16 LDB: ============= START OF LOAD BALANCING ============== 4100.5 LDB: Largest compute 1150 load 0.040719 is 13.5% of average load 0.301029 LDB: Average compute 0.010241 is 3.4% of average load 0.301029 LDB: TIME 4100.51 LOAD: AVG 0.301029 MAX 0.331346 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4100.51 LOAD: AVG 0.301029 MAX 0.331346 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4100.51 LOAD: AVG 0.301029 MAX 0.317438 PROXIES: TOTAL 1113 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4100.52 LDB: =============== DONE WITH MIGRATION ================ 4100.52 Info: useSync: 1 useProxySync: 0 PRESSURE: 42955500 -214.009 -561.247 -119.33 -561.247 -603.948 -251.697 -119.33 -251.697 -505.369 GPRESSURE: 42955500 -251.671 -468.415 -72.733 -296.281 -752.879 -282.963 -152.745 -463.522 -323.072 PRESSAVG: 42955500 -0.677601 13.6057 17.1431 13.6057 46.4261 10.8673 17.1431 10.8673 13.401 GPRESSAVG: 42955500 0.103697 12.9165 17.0997 15.1558 44.8347 10.8805 17.545 11.2174 14.5546 TIMING: 42955500 CPU: 4101.59, 0.00853607/step Wall: 4101.59, 0.00853607/step, 16.7034 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42955500 1903.2277 10339.7694 6819.4199 83.0269 -67608.0247 -837.7920 0.0000 0.0000 21960.0058 -27340.3671 310.3759 -49300.3728 -27169.2262 309.4934 -441.1085 -442.5404 311768.9171 19.7165 19.8310 PRESSURE: 42956000 218.608 -204.233 107.889 -204.233 356.782 136.722 107.889 136.722 -318.306 GPRESSURE: 42956000 143.249 -313.459 -14.0828 -372.124 249.443 63.2072 202.653 186.025 -73.7287 PRESSAVG: 42956000 -10.5313 33.9444 -17.3056 33.9444 75.2028 22.3262 -17.3056 22.3262 -11.5354 GPRESSAVG: 42956000 -10.8954 32.6001 -19.247 34.6309 74.3022 23.012 -17.69 22.3199 -12.3012 TIMING: 42956000 CPU: 4105.88, 0.0085627/step Wall: 4105.88, 0.0085627/step, 16.7543 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42956000 1830.8395 10287.7545 6783.8180 89.4182 -67741.3955 -535.7285 0.0000 0.0000 21854.1929 -27431.1008 308.8803 -49285.2937 -27256.4166 310.8982 85.6947 106.3209 311658.7566 17.7120 17.0352 PRESSURE: 42956500 -142.421 128.637 166.672 128.637 -143.844 -253.406 166.672 -253.406 -537.264 GPRESSURE: 42956500 -265.516 39.5955 -6.39588 80.4388 -5.89247 -141.751 123.124 -285.526 -569.76 PRESSAVG: 42956500 18.8919 11.6223 12.5601 11.6223 67.4408 -17.4336 12.5601 -17.4336 14.6618 GPRESSAVG: 42956500 18.1125 10.0966 12.9589 11.3539 66.1231 -18.7385 9.02555 -17.4506 14.4954 TIMING: 42956500 CPU: 4110.12, 0.00848891/step Wall: 4110.12, 0.00848891/step, 16.6088 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42956500 1823.0670 10371.2869 6808.3101 81.3211 -67985.1858 -525.7232 0.0000 0.0000 22121.1001 -27305.8239 312.6527 -49426.9240 -27130.3861 310.5207 -274.5097 -280.3896 311900.5949 33.6648 32.9103 LDB: ============= START OF LOAD BALANCING ============== 4113.79 LDB: ============== END OF LOAD BALANCING =============== 4113.79 LDB: =============== DONE WITH MIGRATION ================ 4113.79 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4114.13 LDB: Largest compute 121 load 0.043762 is 14.5% of average load 0.301206 LDB: Average compute 0.010251 is 3.4% of average load 0.301206 LDB: TIME 4114.13 LOAD: AVG 0.301206 MAX 0.327852 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4114.13 LOAD: AVG 0.301206 MAX 0.327852 PROXIES: TOTAL 1113 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4114.14 LOAD: AVG 0.301206 MAX 0.317734 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4114.14 LDB: =============== DONE WITH MIGRATION ================ 4114.14 Info: useSync: 1 useProxySync: 0 PRESSURE: 42957000 449.903 -42.6772 -188.174 -42.6772 519.09 225.587 -188.174 225.587 317.62 GPRESSURE: 42957000 421.779 -304.079 -217.83 -29.933 547.791 345.44 -166.263 90.563 397.397 PRESSAVG: 42957000 -40.2455 -42.7795 -9.46548 -42.7795 -17.3164 91.4607 -9.46548 91.4607 2.98435 GPRESSAVG: 42957000 -41.9877 -44.0057 -8.37038 -41.2638 -16.8894 91.0108 -9.89394 91.92 1.54594 TIMING: 42957000 CPU: 4114.38, 0.00852433/step Wall: 4114.38, 0.00852433/step, 16.6769 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42957000 1911.9905 10271.1362 6834.3672 86.9311 -67732.4462 -439.6388 0.0000 0.0000 21925.8434 -27141.8167 309.8930 -49067.6600 -26971.4554 311.0589 428.8711 455.6553 312905.3783 -18.1925 -19.1104 PRESSURE: 42957500 471.509 -52.5447 -240.243 -52.5447 225.828 11.3648 -240.243 11.3648 502.353 GPRESSURE: 42957500 456.924 -89.4521 -244.427 257.274 349.914 -0.741287 -389.503 198.255 461.803 PRESSAVG: 42957500 5.43854 -25.7993 69.3878 -25.7993 55.3528 95.3173 69.3878 95.3173 -16.9103 GPRESSAVG: 42957500 2.65778 -24.489 67.9174 -25.0796 56.1034 95.3009 71.0697 96.0474 -17.3337 TIMING: 42957500 CPU: 4118.66, 0.00856287/step Wall: 4118.66, 0.00856287/step, 16.7511 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42957500 1911.5298 10295.6094 6832.8116 95.9766 -67484.9815 -605.0789 0.0000 0.0000 21870.9266 -27083.2063 309.1169 -48954.1330 -26905.3555 311.1858 399.8968 422.8805 310551.4830 14.6270 13.8092 PRESSURE: 42958000 -287.109 -70.5027 -142.716 -70.5027 -617.08 -6.92775 -142.716 -6.92775 -441.172 GPRESSURE: 42958000 -324.745 -204.196 -174.009 -201.308 -532.482 -125.748 -177.861 105.432 -449.285 PRESSAVG: 42958000 -65.6034 -76.2079 60.7714 -76.2079 64.1598 0.400829 60.7714 0.400829 -2.85608 GPRESSAVG: 42958000 -66.1174 -76.2541 62.7511 -78.5606 64.3766 -2.8319 60.1602 -0.746628 -3.28173 TIMING: 42958000 CPU: 4122.92, 0.00850352/step Wall: 4122.92, 0.00850352/step, 16.6338 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42958000 1870.1913 10314.9328 6813.9394 85.4286 -67634.5248 -675.7228 0.0000 0.0000 21918.1105 -27307.6450 309.7837 -49225.7555 -27141.5329 310.9108 -448.4537 -435.5041 310970.4129 -1.4332 -1.6742 LDB: ============= START OF LOAD BALANCING ============== 4127.46 LDB: ============== END OF LOAD BALANCING =============== 4127.46 LDB: =============== DONE WITH MIGRATION ================ 4127.46 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4127.8 LDB: Largest compute 121 load 0.041838 is 13.9% of average load 0.301171 LDB: Average compute 0.010239 is 3.4% of average load 0.301171 LDB: TIME 4127.81 LOAD: AVG 0.301171 MAX 0.328534 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4127.81 LOAD: AVG 0.301171 MAX 0.328534 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4127.81 LOAD: AVG 0.301171 MAX 0.317637 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4127.81 LDB: =============== DONE WITH MIGRATION ================ 4127.82 Info: useSync: 1 useProxySync: 0 PRESSURE: 42958500 127.604 -132.319 147.304 -132.319 468.772 -104.14 147.304 -104.14 314.119 GPRESSURE: 42958500 272.717 -164.968 -12.3401 -111.867 357.93 -47.9569 -16.2255 -237.027 331.262 PRESSAVG: 42958500 40.7269 -25.6472 -7.99235 -25.6472 -56.9647 -8.53136 -7.99235 -8.53136 2.37109 GPRESSAVG: 42958500 40.1644 -26.3894 -7.94226 -24.5589 -56.2202 -9.01161 -6.75737 -10.829 2.86958 TIMING: 42958500 CPU: 4127.2, 0.00857605/step Wall: 4127.2, 0.00857605/step, 16.7745 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42958500 1836.9012 10329.0617 6767.1712 86.4277 -67906.9435 -319.1504 0.0000 0.0000 21965.9843 -27240.5479 310.4604 -49206.5322 -27064.6500 311.1413 303.4983 320.6364 312264.0364 -4.6222 -4.3954 PRESSURE: 42959000 -221.065 264.958 48.5595 264.958 -324.908 -440.197 48.5595 -440.197 457.058 GPRESSURE: 42959000 -184.59 251.527 98.7253 262.785 -313.99 -432.163 -41.6401 -356.421 369.307 PRESSAVG: 42959000 26.0677 -40.2474 17.1408 -40.2474 -11.9741 7.55589 17.1408 7.55589 9.73799 GPRESSAVG: 42959000 25.6537 -40.59 17.8152 -41.1186 -12.3214 8.02088 18.4723 11.9732 8.20516 TIMING: 42959000 CPU: 4131.46, 0.00851056/step Wall: 4131.46, 0.00851056/step, 16.6452 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42959000 1904.2916 10408.9429 6862.7897 85.2136 -68102.4340 -517.9004 0.0000 0.0000 21817.6980 -27541.3986 308.3645 -49359.0967 -27369.6614 310.1119 -29.6381 -43.0909 309618.9292 7.9438 7.1791 PRESSURE: 42959500 26.4046 124.076 -209.473 124.076 -454.074 35.957 -209.473 35.957 -650.973 GPRESSURE: 42959500 -75.3849 -32.7206 -206.029 175.783 -380.457 58.6769 -37.2347 81.0918 -604.055 PRESSAVG: 42959500 77.1127 -43.5265 11.229 -43.5265 -36.6652 51.8155 11.229 51.8155 46.2466 GPRESSAVG: 42959500 78.2361 -43.1861 12.4073 -44.0987 -36.1188 52.9573 13.6916 48.6479 47.742 TIMING: 42959500 CPU: 4135.73, 0.00853257/step Wall: 4135.73, 0.00853257/step, 16.6871 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42959500 1874.9252 10246.4657 6833.1055 78.9291 -67670.4216 -690.6091 0.0000 0.0000 21880.5887 -27447.0164 309.2534 -49327.6052 -27274.4934 309.7153 -359.5474 -353.2989 311262.9505 28.8980 29.9531 LDB: ============= START OF LOAD BALANCING ============== 4141.15 LDB: ============== END OF LOAD BALANCING =============== 4141.15 LDB: =============== DONE WITH MIGRATION ================ 4141.15 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4141.49 LDB: Largest compute 1106 load 0.039029 is 13.0% of average load 0.301133 LDB: Average compute 0.010256 is 3.4% of average load 0.301133 LDB: TIME 4141.5 LOAD: AVG 0.301133 MAX 0.339669 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4141.5 LOAD: AVG 0.301133 MAX 0.339669 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4141.5 LOAD: AVG 0.301133 MAX 0.317622 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4141.51 LDB: =============== DONE WITH MIGRATION ================ 4141.51 Info: useSync: 1 useProxySync: 0 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 116.101 124.396 294.196 124.396 -563.792 80.344 294.196 80.344 -613.772 GPRESSURE: 42960000 -73.7778 170.449 225.786 -248.17 -425.18 117.424 214.669 -2.1133 -491.931 PRESSAVG: 42960000 31.3842 -7.51239 -37.0015 -7.51239 7.29486 45.0786 -37.0015 45.0786 -31.218 GPRESSAVG: 42960000 30.8176 -7.58877 -36.3505 -9.11728 8.54801 43.4771 -38.9523 46.2917 -32.8074 TIMING: 42960000 CPU: 4140.07, 0.00869273/step Wall: 4140.07, 0.00869273/step, 16.9991 hours remaining, 3826.585938 MB of memory 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 1879.2476 10429.6249 6767.7620 78.0347 -67936.4923 -630.9978 0.0000 0.0000 21929.0845 -27483.7364 309.9388 -49412.8209 -27312.6297 309.1423 -353.8209 -330.2961 310442.9305 2.4870 2.1861 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42960000 PRESSURE: 42960500 228.579 305.696 59.7612 305.696 -331.07 229.773 59.7612 229.773 -77.7277 GPRESSURE: 42960500 218.491 289.134 92.2744 377.76 -122.194 332.422 24.6834 10.4406 -142.268 PRESSAVG: 42960500 66.6121 -26.138 19.6844 -26.138 -70.026 9.7525 19.6844 9.7525 -15.624 GPRESSAVG: 42960500 65.0152 -27.4167 17.1997 -23.1861 -69.1154 9.34367 22.835 9.04533 -15.3639 TIMING: 42960500 CPU: 4144.32, 0.00849038/step Wall: 4144.32, 0.00849038/step, 16.6022 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42960500 1921.8411 10442.2283 6834.8401 74.7793 -67816.9222 -710.6578 0.0000 0.0000 21988.2312 -27265.6600 310.7748 -49253.8912 -27100.9870 309.7186 -60.0732 -15.3234 310224.0607 -6.3459 -6.4880 PRESSURE: 42961000 -652.634 373.74 -11.7746 373.74 69.9958 -354.088 -11.7746 -354.088 -137.437 GPRESSURE: 42961000 -581.294 201.511 3.2225 359.401 124.245 2.96461 -40.6472 -505.449 -164.564 PRESSAVG: 42961000 63.3422 51.5151 -31.6743 51.5151 19.2977 20.2051 -31.6743 20.2051 -0.877109 GPRESSAVG: 42961000 63.171 50.6649 -32.6227 49.2369 18.3985 20.481 -32.9274 20.5659 -0.97995 TIMING: 42961000 CPU: 4148.6, 0.00856106/step Wall: 4148.6, 0.00856106/step, 16.7393 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42961000 1871.2004 10345.7597 6808.2694 87.2997 -67958.4387 -558.3366 0.0000 0.0000 22011.7275 -27392.5186 311.1069 -49404.2461 -27215.8778 310.1027 -240.0249 -207.2043 310023.4081 27.2543 26.8632 PRESSURE: 42961500 134.884 169.887 -207.25 169.887 203.73 -124.755 -207.25 -124.755 123.613 GPRESSURE: 42961500 108.748 46.1949 -79.271 337.709 250.457 -88.1281 -96.1787 -45.8526 108.753 PRESSAVG: 42961500 56.2246 -17.5755 11.7929 -17.5755 21.7581 -23.7331 11.7929 -23.7331 -4.79936 GPRESSAVG: 42961500 54.9531 -17.7997 13.1237 -19.0388 21.273 -24.0161 12.6567 -22.9706 -5.39054 TIMING: 42961500 CPU: 4152.88, 0.00856151/step Wall: 4152.88, 0.0085615/step, 16.7389 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42961500 1837.5807 10337.8534 6842.7618 94.7876 -67989.2677 -600.5255 0.0000 0.0000 21816.0114 -27660.7984 308.3407 -49476.8097 -27490.1731 309.2972 154.0753 155.9861 309300.6012 24.3944 23.6118 LDB: ============= START OF LOAD BALANCING ============== 4154.85 LDB: ============== END OF LOAD BALANCING =============== 4154.85 LDB: =============== DONE WITH MIGRATION ================ 4154.85 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4155.19 LDB: Largest compute 121 load 0.038774 is 12.8% of average load 0.302469 LDB: Average compute 0.010294 is 3.4% of average load 0.302469 LDB: TIME 4155.2 LOAD: AVG 0.302469 MAX 0.328665 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4155.2 LOAD: AVG 0.302469 MAX 0.328665 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4155.2 LOAD: AVG 0.302469 MAX 0.319105 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4155.2 LDB: =============== DONE WITH MIGRATION ================ 4155.21 Info: useSync: 1 useProxySync: 0 PRESSURE: 42962000 -92.8051 37.2825 146.984 37.2825 -472.313 183.298 146.984 183.298 377.666 GPRESSURE: 42962000 -125.482 -52.3526 197.615 -23.4918 -329.803 270.098 34.8675 127.683 340.682 PRESSAVG: 42962000 54.6193 -28.8754 -68.8185 -28.8754 -38.616 25.7089 -68.8185 25.7089 0.127154 GPRESSAVG: 42962000 54.03 -30.191 -69.3327 -28.6502 -40.0016 26.5555 -69.7489 26.2903 -0.275905 TIMING: 42962000 CPU: 4157.17, 0.00859347/step Wall: 4157.17, 0.00859347/step, 16.8002 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42962000 1831.1883 10283.1329 6856.2249 87.7339 -67933.8816 -524.1705 0.0000 0.0000 21928.9991 -27470.7730 309.9376 -49399.7721 -27295.3000 309.6337 -62.4838 -38.2008 310582.9137 5.3768 4.5842 PRESSURE: 42962500 -452.984 95.254 258.916 95.254 -126.354 333.092 258.916 333.092 -12.9738 GPRESSURE: 42962500 -361.77 -14.2134 116.215 140.459 -115.485 368.752 238.78 333.82 -31.7719 PRESSAVG: 42962500 84.5208 -24.2406 22.3785 -24.2406 -36.6992 13.5588 22.3785 13.5588 -12.4379 GPRESSAVG: 42962500 85.0096 -23.4079 22.1907 -23.308 -36.9731 12.2714 23.7806 13.7127 -14.0279 TIMING: 42962500 CPU: 4161.45, 0.00854152/step Wall: 4161.45, 0.00854151/step, 16.6975 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42962500 1865.0868 10266.4007 6818.8360 78.1821 -67755.1181 -710.9456 0.0000 0.0000 21802.2190 -27635.3390 308.1458 -49437.5580 -27461.3721 308.2879 -197.4372 -169.6756 311376.5394 11.7946 11.3362 PRESSURE: 42963000 185.02 -22.2317 67.9938 -22.2317 -134.313 -99.8668 67.9938 -99.8668 -448.49 GPRESSURE: 42963000 341.703 -138.102 235.467 112.255 -277.858 -343.812 32.2263 -247.83 -443.301 PRESSAVG: 42963000 25.6655 -23.5006 -15.3397 -23.5006 -77.8357 11.2449 -15.3397 11.2449 8.17981 GPRESSAVG: 42963000 25.0975 -23.4756 -15.2028 -23.9179 -76.8747 11.5113 -14.869 11.681 8.74699 TIMING: 42963000 CPU: 4165.75, 0.00861442/step Wall: 4165.75, 0.00861442/step, 16.8388 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42963000 1901.2593 10248.2910 6843.4223 78.9220 -67860.0812 -636.2373 0.0000 0.0000 21685.3272 -27739.0967 306.4936 -49424.4239 -27557.8402 308.6074 -132.5941 -126.4853 311444.1663 -14.6635 -14.3434 LDB: ============= START OF LOAD BALANCING ============== 4168.58 LDB: ============== END OF LOAD BALANCING =============== 4168.58 LDB: =============== DONE WITH MIGRATION ================ 4168.58 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4168.93 LDB: Largest compute 3088 load 0.040003 is 13.3% of average load 0.300934 LDB: Average compute 0.010249 is 3.4% of average load 0.300934 LDB: TIME 4168.93 LOAD: AVG 0.300934 MAX 0.340119 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4168.93 LOAD: AVG 0.300934 MAX 0.340119 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4168.94 LOAD: AVG 0.300934 MAX 0.317337 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4168.94 LDB: =============== DONE WITH MIGRATION ================ 4168.94 Info: useSync: 1 useProxySync: 0 PRESSURE: 42963500 -221.566 -12.7815 -48.4784 -12.7815 121.722 -430.038 -48.4784 -430.038 -298.899 GPRESSURE: 42963500 -184.773 40.3313 93.2864 216.934 17.058 -256.456 -74.24 -440.547 -169.46 PRESSAVG: 42963500 76.4282 -53.0495 -6.44718 -53.0495 -44.1409 4.55079 -6.44718 4.55079 15.0191 GPRESSAVG: 42963500 75.5506 -54.193 -5.34257 -52.6678 -45.9817 3.87196 -6.83648 3.83043 17.19 TIMING: 42963500 CPU: 4170.03, 0.00854652/step Wall: 4170.03, 0.00854652/step, 16.7049 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42963500 1919.5755 10298.6930 6821.9588 93.4171 -67960.6734 -545.8665 0.0000 0.0000 21911.8946 -27461.0009 309.6959 -49372.8955 -27291.8181 308.4794 -132.9144 -112.3916 310723.7732 15.7688 15.5863 PRESSURE: 42964000 -613.727 216.786 203.319 216.786 -384.596 -177.498 203.319 -177.498 338.806 GPRESSURE: 42964000 -607.511 118.627 153.69 219.99 -356.228 -253.863 -20.0671 194.258 332.897 PRESSAVG: 42964000 61.5049 -34.6515 -7.11703 -34.6515 -32.8884 -2.8322 -7.11703 -2.8322 -1.78121 GPRESSAVG: 42964000 61.1694 -32.3763 -6.68834 -35.406 -31.4365 -3.60127 -6.11508 -0.489427 -0.665676 TIMING: 42964000 CPU: 4174.29, 0.00852879/step Wall: 4174.29, 0.00852878/step, 16.669 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42964000 1849.6726 10349.2432 6850.2738 76.9751 -67800.2659 -711.6912 0.0000 0.0000 22028.8645 -27356.9279 311.3491 -49385.7924 -27182.6706 309.6823 -219.8393 -210.2807 312474.3476 8.9451 9.6891 PRESSURE: 42964500 125.418 -370.013 253.908 -370.013 505.879 38.0774 253.908 38.0774 -491.132 GPRESSURE: 42964500 156.201 -515.048 11.6582 -371.526 355.95 32.2145 250.87 -56.1286 -316.842 PRESSAVG: 42964500 62.3237 -64.7655 39.9681 -64.7655 -30.6506 7.73626 39.9681 7.73626 -14.6329 GPRESSAVG: 42964500 61.2307 -66.9013 38.5539 -64.143 -30.1568 7.90447 36.4337 7.40806 -15.0899 TIMING: 42964500 CPU: 4178.55, 0.00852827/step Wall: 4178.55, 0.00852827/step, 16.6668 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42964500 1873.2753 10432.5962 6823.3431 91.4024 -67841.1293 -527.8489 0.0000 0.0000 21883.2317 -27265.1294 309.2908 -49148.3612 -27095.1893 310.4620 46.7218 65.1032 311351.2500 5.6800 5.3280 LDB: ============= START OF LOAD BALANCING ============== 4182.23 LDB: ============== END OF LOAD BALANCING =============== 4182.23 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4182.23 LDB: ============= START OF LOAD BALANCING ============== 4182.57 LDB: Largest compute 103 load 0.041165 is 13.7% of average load 0.300130 LDB: Average compute 0.010245 is 3.4% of average load 0.300130 LDB: TIME 4182.58 LOAD: AVG 0.30013 MAX 0.330325 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4182.58 LOAD: AVG 0.30013 MAX 0.330325 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4182.58 LOAD: AVG 0.30013 MAX 0.316226 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4182.58 LDB: =============== DONE WITH MIGRATION ================ 4182.59 Info: useSync: 1 useProxySync: 0 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 323.111 6.16998 -147.541 6.16998 193.884 -73.2691 -147.541 -73.2691 -136.568 GPRESSURE: 42965000 276.754 -25.19 -33.4088 161.19 175.916 -103.21 -213.189 -92.396 23.7688 PRESSAVG: 42965000 -37.1999 -32.4555 6.82634 -32.4555 -0.107986 49.9613 6.82634 49.9613 -14.6684 GPRESSAVG: 42965000 -34.9173 -32.9666 7.57568 -31.6727 -1.88652 50.7979 5.16045 50.2091 -13.1733 TIMING: 42965000 CPU: 4182.84, 0.00857918/step Wall: 4182.84, 0.00857918/step, 16.7652 hours remaining, 3826.585938 MB of memory 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 1911.4328 10316.3331 6841.7732 82.5603 -68083.0767 -577.4139 0.0000 0.0000 21828.9126 -27679.4787 308.5230 -49508.3913 -27518.1391 309.6532 126.8090 158.8129 311850.4978 -17.3254 -16.6590 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42965000 PRESSURE: 42965500 -433.339 -380.878 -174.811 -380.878 -437.721 285.698 -174.811 285.698 40.1266 GPRESSURE: 42965500 -609.694 -364.555 -319.441 -553.51 -254.928 192.149 -127.427 174.135 60.8354 PRESSAVG: 42965500 19.4253 -42.7405 -62.8229 -42.7405 -7.94755 14.5567 -62.8229 14.5567 18.7654 GPRESSAVG: 42965500 18.0837 -41.4943 -63.9493 -44.7214 -5.55899 14.6531 -61.3563 11.5729 17.903 TIMING: 42965500 CPU: 4187.1, 0.00851715/step Wall: 4187.1, 0.00851715/step, 16.6427 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42965500 1848.4439 10429.0281 6858.4976 80.8551 -68147.6489 -629.1189 0.0000 0.0000 21878.2672 -27681.6761 309.2206 -49559.9432 -27510.3697 308.2609 -276.9779 -267.9290 310638.6316 10.0811 10.1426 PRESSURE: 42966000 -152.998 314.942 121.397 314.942 -318.951 98.041 121.397 98.041 -220.468 GPRESSURE: 42966000 -129.586 192.341 134.394 257.365 -283.52 181.102 29.9157 -155.603 -319.932 PRESSAVG: 42966000 -23.0047 -68.7073 -23.1837 -68.7073 4.05437 12.1926 -23.1837 12.1926 4.08717 GPRESSAVG: 42966000 -20.6692 -70.4977 -21.0506 -66.4435 2.28149 13.9255 -23.7793 13.0846 4.3984 TIMING: 42966000 CPU: 4191.34, 0.00848318/step Wall: 4191.34, 0.00848318/step, 16.5752 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42966000 1813.0091 10281.4004 6794.4121 79.3547 -67783.1994 -775.3008 0.0000 0.0000 21675.3405 -27914.9834 306.3525 -49590.3239 -27740.4360 307.9235 -230.8056 -244.3462 310982.9240 -4.9544 -4.6631 LDB: ============= START OF LOAD BALANCING ============== 4195.87 LDB: ============== END OF LOAD BALANCING =============== 4195.87 LDB: =============== DONE WITH MIGRATION ================ 4195.88 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4196.21 LDB: Largest compute 156 load 0.039444 is 13.1% of average load 0.300538 LDB: Average compute 0.010274 is 3.4% of average load 0.300538 LDB: TIME 4196.22 LOAD: AVG 0.300538 MAX 0.326807 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4196.22 LOAD: AVG 0.300538 MAX 0.326807 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4196.22 LOAD: AVG 0.300538 MAX 0.316877 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4196.22 LDB: =============== DONE WITH MIGRATION ================ 4196.23 Info: useSync: 1 useProxySync: 0 PRESSURE: 42966500 703.857 -123.096 234.865 -123.096 417.729 228.98 234.865 228.98 -273.811 GPRESSURE: 42966500 622.786 -245.391 388.7 -30.6377 552.754 308.978 270.508 180.762 -283.926 PRESSAVG: 42966500 51.0778 27.5718 -14.3968 27.5718 -54.3393 40.9648 -14.3968 40.9648 35.4015 GPRESSAVG: 42966500 51.2361 27.2141 -14.0326 27.3197 -57.5763 41.8175 -14.4632 40.9061 36.2265 TIMING: 42966500 CPU: 4195.62, 0.00854617/step Wall: 4195.62, 0.00854617/step, 16.6971 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42966500 1840.2047 10404.2118 6797.6267 81.2178 -67828.0736 -665.3970 0.0000 0.0000 21841.4726 -27528.7370 308.7006 -49370.2096 -27361.9789 307.8793 282.5918 297.2046 311181.0398 10.7133 9.9621 PRESSURE: 42967000 -446.293 418.932 191.15 418.932 -161.977 108.019 191.15 108.019 -269.441 GPRESSURE: 42967000 -521.604 121.305 251.473 414.288 9.28643 -21.0737 102.826 57.1281 -382.585 PRESSAVG: 42967000 11.3286 41.1959 13.3589 41.1959 -19.0398 -15.6456 13.3589 -15.6456 -24.3234 GPRESSAVG: 42967000 12.3293 40.0402 13.3575 44.0958 -18.3703 -16.5524 14.5236 -17.6938 -24.7687 TIMING: 42967000 CPU: 4199.87, 0.00849965/step Wall: 4199.87, 0.00849965/step, 16.605 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42967000 1865.3099 10315.5778 6827.5681 80.4439 -67750.5526 -682.4790 0.0000 0.0000 21841.1823 -27502.9495 308.6965 -49344.1318 -27337.9045 309.5513 -292.5703 -298.3008 312206.7678 -10.6782 -10.2699 PRESSURE: 42967500 -9.62847 198.77 -208.115 198.77 -36.7707 71.9582 -208.115 71.9582 622.61 GPRESSURE: 42967500 228.744 214.775 -430.679 -7.80999 -149.783 92.6696 -9.7902 0.586096 536.186 PRESSAVG: 42967500 41.5698 17.6037 51.7672 17.6037 -52.0669 -18.6976 51.7672 -18.6976 7.99284 GPRESSAVG: 42967500 39.8477 15.5756 50.0589 17.2413 -51.0049 -18.3783 52.7618 -19.3321 8.58598 TIMING: 42967500 CPU: 4204.11, 0.0084908/step Wall: 4204.11, 0.0084908/step, 16.5866 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42967500 1866.0246 10338.3340 6797.7312 73.8558 -67799.9361 -461.6934 0.0000 0.0000 22024.5764 -27161.1075 311.2885 -49185.6839 -26987.4617 310.4620 192.0701 205.0494 312680.0600 -0.8347 -0.8571 LDB: ============= START OF LOAD BALANCING ============== 4209.5 LDB: ============== END OF LOAD BALANCING =============== 4209.5 LDB: =============== DONE WITH MIGRATION ================ 4209.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4209.84 LDB: Largest compute 1480 load 0.038957 is 12.9% of average load 0.301047 LDB: Average compute 0.010264 is 3.4% of average load 0.301047 LDB: TIME 4209.84 LOAD: AVG 0.301047 MAX 0.323971 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4209.84 LOAD: AVG 0.301047 MAX 0.323971 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4209.85 LOAD: AVG 0.301047 MAX 0.31755 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4209.85 LDB: =============== DONE WITH MIGRATION ================ 4209.85 Info: useSync: 1 useProxySync: 0 PRESSURE: 42968000 -32.2838 -46.6464 59.9376 -46.6464 -320.458 54.2466 59.9376 54.2466 98.1029 GPRESSURE: 42968000 -114.842 -33.7066 -47.3936 -106.542 -168.327 34.5268 154.95 -61.5493 63.0989 PRESSAVG: 42968000 19.4064 8.2153 53.3576 8.2153 -15.3452 -12.9371 53.3576 -12.9371 10.0579 GPRESSAVG: 42968000 19.635 7.56878 55.2018 9.12177 -15.8679 -9.38989 53.9659 -11.1669 8.91398 TIMING: 42968000 CPU: 4208.39, 0.00855725/step Wall: 4208.39, 0.00855725/step, 16.7152 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42968000 1878.5327 10520.7205 6790.8135 100.4466 -67889.4816 -489.5571 0.0000 0.0000 21993.2685 -27095.2568 310.8460 -49088.5253 -26920.1095 311.9280 -84.8797 -73.3567 311420.9716 4.7064 4.2270 PRESSURE: 42968500 416.961 -264.952 523.27 -264.952 326.124 -260.021 523.27 -260.021 -143.654 GPRESSURE: 42968500 342.609 -118.069 643.612 -364.621 266.057 -83.6364 531.297 -161.485 8.49759 PRESSAVG: 42968500 69.1865 47.5236 73.5502 47.5236 -97.0856 -18.3882 73.5502 -18.3882 25.4601 GPRESSAVG: 42968500 69.4323 48.8192 73.1555 46.2599 -97.1477 -19.5553 72.5148 -16.9512 24.6546 TIMING: 42968500 CPU: 4212.64, 0.00849731/step Wall: 4212.64, 0.00849731/step, 16.5969 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42968500 1841.3250 10323.1920 6782.3380 83.6714 -67884.8112 -448.1371 0.0000 0.0000 22070.0494 -27232.3725 311.9312 -49302.4219 -27060.9665 311.5468 199.8105 205.7214 311968.9072 -0.8130 -1.0203 PRESSURE: 42969000 338.317 -201.133 514.922 -201.133 -442.668 66.7819 514.922 66.7819 -515.049 GPRESSURE: 42969000 341.004 -119.519 359.016 -68.9111 -344.091 -30.5196 564.394 172.817 -532.775 PRESSAVG: 42969000 24.6051 16.8352 -10.3428 16.8352 -48.8564 18.1045 -10.3428 18.1045 -11.048 GPRESSAVG: 42969000 24.4199 14.4813 -12.1023 15.5857 -47.8357 15.9822 -13.065 19.4044 -10.9993 TIMING: 42969000 CPU: 4216.89, 0.00849986/step Wall: 4216.89, 0.00849986/step, 16.6007 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42969000 1889.8751 10330.1377 6799.3984 92.1561 -67882.2730 -605.9804 0.0000 0.0000 22151.9466 -27224.7394 313.0887 -49376.6860 -27046.1286 310.2815 -206.4667 -178.6205 311709.5725 -11.7664 -11.4717 PRESSURE: 42969500 -485.804 -485.98 -391.008 -485.98 -840.693 77.1397 -391.008 77.1397 457.27 GPRESSURE: 42969500 -371.992 -462.358 -422.693 -260.084 -943.27 28.514 -497.501 122.279 509.504 PRESSAVG: 42969500 99.9935 -37.0628 8.29202 -37.0628 -105.419 -20.4417 8.29202 -20.4417 -3.04528 GPRESSAVG: 42969500 100.908 -37.7263 10.2858 -33.5051 -105.905 -19.3206 7.91941 -18.4173 -4.60592 TIMING: 42969500 CPU: 4221.18, 0.00858512/step Wall: 4221.18, 0.00858512/step, 16.766 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42969500 1842.8422 10403.7886 6829.8004 91.2564 -67904.1615 -690.2953 0.0000 0.0000 22205.8616 -27220.9076 313.8507 -49426.7691 -27047.6829 311.0626 -289.7424 -268.5861 312812.8918 -2.8237 -3.2011 LDB: ============= START OF LOAD BALANCING ============== 4223.15 LDB: ============== END OF LOAD BALANCING =============== 4223.15 LDB: =============== DONE WITH MIGRATION ================ 4223.15 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4223.49 LDB: Largest compute 1136 load 0.040326 is 13.4% of average load 0.300095 LDB: Average compute 0.010217 is 3.4% of average load 0.300095 LDB: TIME 4223.49 LOAD: AVG 0.300095 MAX 0.325673 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4223.5 LOAD: AVG 0.300095 MAX 0.325673 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4223.5 LOAD: AVG 0.300095 MAX 0.316399 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4223.5 LDB: =============== DONE WITH MIGRATION ================ 4223.5 Info: useSync: 1 useProxySync: 0 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 44.1571 -390.59 -37.9243 -390.59 -133.587 -472.367 -37.9243 -472.367 267.191 GPRESSURE: 42970000 151.097 -322.458 -162.23 -250.03 -202.825 -430.011 25.7163 -308.76 228.657 PRESSAVG: 42970000 75.0688 -32.6528 -54.4953 -32.6528 -7.79559 24.9466 -54.4953 24.9466 -10.8361 GPRESSAVG: 42970000 74.9931 -31.6066 -54.1065 -32.0622 -7.133 23.7465 -52.9942 23.4865 -11.7338 TIMING: 42970000 CPU: 4225.46, 0.00855089/step Wall: 4225.46, 0.00855089/step, 16.698 hours remaining, 3826.585938 MB of memory 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 1870.6876 10365.2852 6805.2981 84.8738 -67901.6771 -494.8065 0.0000 0.0000 22037.1141 -27233.2247 311.4657 -49270.3388 -27068.9609 310.6059 59.2539 58.9760 311232.7492 18.8124 18.7088 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42970000 PRESSURE: 42970500 -185.719 -467.282 279.081 -467.282 216.368 437.034 279.081 437.034 283.931 GPRESSURE: 42970500 -128.811 -208.802 298.902 -374.585 0.303226 432.005 272.948 216.508 458.505 PRESSAVG: 42970500 27.4872 -45.2735 35.2273 -45.2735 13.8003 22.8875 35.2273 22.8875 -12.7678 GPRESSAVG: 42970500 26.7719 -46.6146 33.4237 -44.1762 15.1459 22.0845 35.1834 22.8085 -11.2701 TIMING: 42970500 CPU: 4229.8, 0.00868938/step Wall: 4229.8, 0.00868937/step, 16.9672 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42970500 1899.4109 10462.7704 6820.6118 73.2411 -67723.9393 -685.7716 0.0000 0.0000 21886.0634 -27267.6133 309.3308 -49153.6767 -27093.8608 310.3812 104.8603 109.9990 310537.4201 9.5066 10.2159 PRESSURE: 42971000 419.617 -129.802 -91.8507 -129.802 -11.8336 -63.728 -91.8507 -63.728 567.224 GPRESSURE: 42971000 447.183 -182.384 45.9065 -84.9092 10.4262 -101.698 68.3674 -245.923 541.213 PRESSAVG: 42971000 64.3461 -8.60208 -47.1628 -8.60208 -36.3137 -2.28113 -47.1628 -2.28113 40.0936 GPRESSAVG: 42971000 63.2538 -7.65065 -46.4194 -7.39816 -37.1764 -1.24431 -45.3658 -0.38695 37.6714 TIMING: 42971000 CPU: 4234.07, 0.00854091/step Wall: 4234.07, 0.00854091/step, 16.6761 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42971000 1876.1415 10459.6784 6842.3054 80.0228 -68182.9993 -390.0002 0.0000 0.0000 22038.3764 -27276.4751 311.4835 -49314.8515 -27106.3009 310.7461 325.0023 332.9410 309483.8784 22.7087 21.2496 LDB: ============= START OF LOAD BALANCING ============== 4236.9 LDB: ============== END OF LOAD BALANCING =============== 4236.9 LDB: =============== DONE WITH MIGRATION ================ 4236.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4237.24 LDB: Largest compute 121 load 0.037425 is 12.4% of average load 0.301651 LDB: Average compute 0.010290 is 3.4% of average load 0.301651 LDB: TIME 4237.24 LOAD: AVG 0.301651 MAX 0.325637 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4237.24 LOAD: AVG 0.301651 MAX 0.325637 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4237.25 LOAD: AVG 0.301651 MAX 0.31801 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4237.25 LDB: =============== DONE WITH MIGRATION ================ 4237.25 Info: useSync: 1 useProxySync: 0 PRESSURE: 42971500 -799.453 128.663 -474.028 128.663 -346.419 696.044 -474.028 696.044 -292.9 GPRESSURE: 42971500 -608.724 48.0164 -279.726 118.285 -417.449 566.044 -320.186 367.091 -237.437 PRESSAVG: 42971500 83.2754 -17.5469 -15.6989 -17.5469 -107.618 13.1272 -15.6989 13.1272 -18.5491 GPRESSAVG: 42971500 84.102 -18.1917 -14.8344 -18.2158 -106.93 13.0984 -17.5201 13.3932 -20.1885 TIMING: 42971500 CPU: 4238.34, 0.00853978/step Wall: 4238.34, 0.00853978/step, 16.6727 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42971500 1938.5929 10504.9897 6856.0583 71.0519 -67798.5871 -595.9351 0.0000 0.0000 21894.1357 -27129.6938 309.4449 -49023.8295 -26964.4621 310.9267 -479.5907 -421.2032 312230.5778 -14.2974 -14.3387 PRESSURE: 42972000 24.6839 -104.896 84.0855 -104.896 623.205 -112.098 84.0855 -112.098 -204.453 GPRESSURE: 42972000 56.5405 -187.408 78.1543 21.1914 424.992 -58.7017 140.871 -53.8896 3.56279 PRESSAVG: 42972000 14.9161 -38.3725 16.3101 -38.3725 -33.5013 -37.0799 16.3101 -37.0799 -10.4882 GPRESSAVG: 42972000 15.6814 -37.2355 14.5111 -37.4548 -33.7143 -36.1279 15.8502 -37.1858 -10.2998 TIMING: 42972000 CPU: 4242.61, 0.00854111/step Wall: 4242.61, 0.00854111/step, 16.6742 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42972000 1921.2515 10316.5544 6776.2831 73.0083 -67963.3161 -339.0051 0.0000 0.0000 22062.3920 -27152.8318 311.8230 -49215.2238 -26977.8652 311.0702 147.8121 161.6984 311562.4938 -9.6911 -9.4443 PRESSURE: 42972500 265.017 32.2451 224.101 32.2451 212.992 -401.276 224.101 -401.276 156.086 GPRESSURE: 42972500 244.08 -72.86 303.13 -9.82985 245.803 -310.245 -23.0743 -406.628 208.844 PRESSAVG: 42972500 46.3984 -21.354 32.31 -21.354 -49.1362 16.311 32.31 16.311 -39.6386 GPRESSAVG: 42972500 46.8163 -21.9302 32.9646 -25.1917 -47.2318 14.7696 32.8504 16.192 -39.805 TIMING: 42972500 CPU: 4246.89, 0.00854396/step Wall: 4246.89, 0.00854396/step, 16.6785 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42972500 1872.0456 10164.9465 6775.3486 77.8875 -67796.8094 -667.1976 0.0000 0.0000 21976.3203 -27597.4584 310.6065 -49573.7787 -27427.7937 309.3335 211.3655 232.9092 310949.0531 -14.1255 -13.4068 LDB: ============= START OF LOAD BALANCING ============== 4250.57 LDB: ============== END OF LOAD BALANCING =============== 4250.57 LDB: =============== DONE WITH MIGRATION ================ 4250.58 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4250.92 LDB: Largest compute 2882 load 0.038153 is 12.7% of average load 0.300932 LDB: Average compute 0.010257 is 3.4% of average load 0.300932 LDB: TIME 4250.92 LOAD: AVG 0.300932 MAX 0.328802 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4250.92 LOAD: AVG 0.300932 MAX 0.328802 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4250.92 LOAD: AVG 0.300932 MAX 0.317376 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4250.93 LDB: =============== DONE WITH MIGRATION ================ 4250.93 Info: useSync: 1 useProxySync: 0 PRESSURE: 42973000 -31.874 341.364 312.492 341.364 74.2334 177.424 312.492 177.424 596.721 GPRESSURE: 42973000 -42.7052 232.761 296.873 391.797 188.226 197.571 293.232 213.609 544.815 PRESSAVG: 42973000 10.8878 -21.2625 41.843 -21.2625 -11.615 41.8041 41.843 41.8041 -2.44876 GPRESSAVG: 42973000 7.31113 -22.3048 42.1224 -18.9595 -12.9566 42.791 43.5346 40.615 -0.749109 TIMING: 42973000 CPU: 4251.16, 0.00854576/step Wall: 4251.16, 0.00854576/step, 16.6808 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42973000 1892.9100 10347.9935 6725.1421 94.2276 -67365.8607 -692.5631 0.0000 0.0000 21872.1380 -27126.0128 309.1340 -48998.1507 -26959.1208 310.4181 213.0268 230.1118 311099.8879 -1.0586 -2.1315 PRESSURE: 42973500 -160.276 -160.952 -548.73 -160.952 6.96264 -282.818 -548.73 -282.818 -193.96 GPRESSURE: 42973500 -193.618 -219.36 -534.128 -214.922 44.9537 -355.112 -629.489 -515.179 -263.356 PRESSAVG: 42973500 46.6511 14.3611 -50.3188 14.3611 -32.3294 -14.9307 -50.3188 -14.9307 -47.8134 GPRESSAVG: 42973500 46.94 15.6242 -49.9267 12.6785 -29.7466 -13.4509 -50.8943 -15.2113 -48.6791 TIMING: 42973500 CPU: 4255.42, 0.00853084/step Wall: 4255.42, 0.00853084/step, 16.6505 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42973500 1839.1980 10419.7708 6726.1242 78.8395 -67502.5687 -808.7438 0.0000 0.0000 22008.4589 -27238.9211 311.0607 -49247.3800 -27064.8105 310.7403 -115.7575 -137.3402 311798.5459 -11.1639 -10.4952 PRESSURE: 42974000 -662.92 207.779 -33.9607 207.779 -486.377 50.1948 -33.9607 50.1948 -540.493 GPRESSURE: 42974000 -725.284 295.693 138.796 118.154 -402.882 -18.2115 45.3692 99.2964 -583.663 PRESSAVG: 42974000 53.9867 -6.54252 30.6482 -6.54252 -30.5803 -51.2188 30.6482 -51.2188 9.76365 GPRESSAVG: 42974000 55.7515 -7.9758 30.7122 -5.16785 -26.843 -49.5881 30.3785 -48.4976 9.64753 TIMING: 42974000 CPU: 4259.68, 0.00850999/step Wall: 4259.68, 0.00850999/step, 16.6087 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42974000 1898.5671 10263.6205 6768.4094 84.1309 -67727.8820 -776.7833 0.0000 0.0000 21895.6284 -27594.3091 309.4660 -49489.9375 -27417.3244 309.6237 -563.2636 -570.6096 311346.7181 11.0567 12.8520 LDB: ============= START OF LOAD BALANCING ============== 4264.21 LDB: ============== END OF LOAD BALANCING =============== 4264.21 LDB: =============== DONE WITH MIGRATION ================ 4264.21 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4264.55 LDB: Largest compute 87 load 0.040946 is 13.6% of average load 0.300932 LDB: Average compute 0.010259 is 3.4% of average load 0.300932 LDB: TIME 4264.56 LOAD: AVG 0.300932 MAX 0.322893 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4264.56 LOAD: AVG 0.300932 MAX 0.322893 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4264.56 LOAD: AVG 0.300932 MAX 0.31715 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4264.56 LDB: =============== DONE WITH MIGRATION ================ 4264.57 Info: useSync: 1 useProxySync: 0 PRESSURE: 42974500 -84.4994 214.55 333.918 214.55 -338.22 336.59 333.918 336.59 -41.5462 GPRESSURE: 42974500 97.3627 306.924 295.347 243.756 -318.454 378.54 304.42 299.575 -163.397 PRESSAVG: 42974500 51.086 40.6871 13.679 40.6871 -41.8581 -31.5514 13.679 -31.5514 16.5776 GPRESSAVG: 42974500 50.6158 40.8713 14.279 37.3721 -41.2136 -32.8384 14.9325 -31.7635 16.4399 TIMING: 42974500 CPU: 4263.96, 0.00856754/step Wall: 4263.96, 0.00856754/step, 16.7198 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42974500 1891.5036 10406.6465 6789.1919 78.0486 -67797.4810 -732.3062 0.0000 0.0000 21800.2732 -27564.1233 308.1183 -49364.3965 -27392.6217 308.8316 -154.7552 -128.1627 311024.0614 8.6018 8.6140 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 -818.389 -324.261 -81.3337 -324.261 390.92 80.6304 -81.3337 80.6304 -437.329 GPRESSURE: 42975000 -591.016 -330.684 -278.687 -325.202 287.516 230.443 20.1183 14.2919 -444.039 PRESSAVG: 42975000 45.9901 27.3801 34.5398 27.3801 -30.2517 -76.3665 34.5398 -76.3665 1.15005 GPRESSAVG: 42975000 45.8942 25.982 33.059 28.6651 -30.1344 -75.606 35.3231 -77.1417 0.975303 TIMING: 42975000 CPU: 4268.34, 0.00874729/step Wall: 4268.34, 0.00874729/step, 17.0694 hours remaining, 3826.585938 MB of memory 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 1887.7467 10219.9229 6797.5210 91.9493 -67856.5955 -505.0017 0.0000 0.0000 21794.2329 -27570.2245 308.0329 -49364.4575 -27395.7349 309.2800 -288.2660 -249.1795 311043.5703 5.6295 5.5784 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42975000 PRESSURE: 42975500 -342.596 247.409 -352.18 247.409 -211.721 95.4017 -352.18 95.4017 244.767 GPRESSURE: 42975500 -330.649 25.5823 -190.702 397.414 -214.526 50.3774 -304.512 -166.923 223.335 PRESSAVG: 42975500 14.8636 27.5151 -42.9086 27.5151 -18.6792 -45.3695 -42.9086 -45.3695 10.5372 GPRESSAVG: 42975500 14.6172 27.6797 -43.8317 26.5246 -17.7615 -45.7824 -42.3287 -44.6636 9.46487 TIMING: 42975500 CPU: 4272.85, 0.00902275/step Wall: 4272.85, 0.00902275/step, 17.6056 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42975500 1856.2522 10291.5225 6854.7559 90.8583 -67969.5908 -576.5561 0.0000 0.0000 21844.2841 -27608.4738 308.7403 -49452.7579 -27442.0200 308.8327 -103.1834 -107.2801 312092.2694 2.2405 2.1069 LDB: ============= START OF LOAD BALANCING ============== 4278.47 LDB: ============== END OF LOAD BALANCING =============== 4278.47 LDB: =============== DONE WITH MIGRATION ================ 4278.48 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4278.83 LDB: Largest compute 87 load 0.039003 is 13.0% of average load 0.300936 LDB: Average compute 0.010225 is 3.4% of average load 0.300936 LDB: TIME 4278.84 LOAD: AVG 0.300936 MAX 0.346249 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4278.84 LOAD: AVG 0.300936 MAX 0.346249 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4278.84 LOAD: AVG 0.300936 MAX 0.317448 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4278.84 LDB: =============== DONE WITH MIGRATION ================ 4278.85 Info: useSync: 1 useProxySync: 0 PRESSURE: 42976000 -44.8483 177.187 -405.746 177.187 183.759 -190.446 -405.746 -190.446 -204.367 GPRESSURE: 42976000 14.311 197.778 -410.778 302.694 212.827 -151.444 -275.365 -69.9169 -270.162 PRESSAVG: 42976000 51.5429 -7.54569 -8.80479 -7.54569 -43.5506 54.6107 -8.80479 54.6107 -3.39803 GPRESSAVG: 42976000 51.7271 -8.74894 -7.94495 -5.67601 -43.5538 55.1577 -8.04142 55.3495 -4.01772 TIMING: 42976000 CPU: 4277.39, 0.00907706/step Wall: 4277.39, 0.00907706/step, 17.7104 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42976000 1876.1140 10464.1124 6744.1064 84.2193 -67812.9704 -670.3345 0.0000 0.0000 21832.6922 -27482.0607 308.5765 -49314.7528 -27302.9885 308.8034 -21.8188 -14.3413 312315.2966 1.5314 1.3852 PRESSURE: 42976500 34.8365 -119.408 -58.2269 -119.408 -647.638 159.382 -58.2269 159.382 123.6 GPRESSURE: 42976500 -70.0821 -56.9676 95.5062 -76.9509 -472.814 78.7613 -146.962 287.641 114.182 PRESSAVG: 42976500 64.0961 -26.1944 42.5238 -26.1944 -25.2415 -66.3783 42.5238 -66.3783 16.5904 GPRESSAVG: 42976500 65.1535 -25.6007 41.1518 -27.6026 -25.2107 -65.8323 42.6286 -66.5932 16.2045 TIMING: 42976500 CPU: 4281.67, 0.00857697/step Wall: 4281.67, 0.00857697/step, 16.7334 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42976500 1880.1817 10322.4220 6770.8673 75.8652 -68097.9831 -532.5066 0.0000 0.0000 21972.3075 -27608.8460 310.5497 -49581.1535 -27438.6656 310.3059 -163.0670 -142.9047 311176.0515 18.4817 18.7158 PRESSURE: 42977000 -293.999 -541.159 -219.473 -541.159 -298.331 -122.465 -219.473 -122.465 -139.506 GPRESSURE: 42977000 -309.474 -549.094 -226.648 -634.519 -227.076 -186.702 -153.288 -253.105 -100.342 PRESSAVG: 42977000 -4.63138 68.288 22.6716 68.288 -66.6066 47.7871 22.6716 47.7871 -19.9702 GPRESSAVG: 42977000 -4.54517 68.3047 22.0035 69.2235 -66.3688 46.3996 23.2912 47.0773 -18.6828 TIMING: 42977000 CPU: 4285.95, 0.00855318/step Wall: 4285.95, 0.00855318/step, 16.6858 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42977000 1963.1399 10295.3257 6754.1392 86.7344 -67737.0488 -622.8579 0.0000 0.0000 21732.6007 -27527.9667 307.1618 -49260.5674 -27361.5595 309.7645 -243.9453 -212.2975 311886.7799 -30.4027 -29.8656 PRESSURE: 42977500 -43.4855 -213.91 229.752 -213.91 -193.563 -104.929 229.752 -104.929 35.3935 GPRESSURE: 42977500 107.196 -374.444 153.405 -331.235 -244.785 54.8479 294.6 -296.761 -28.0786 PRESSAVG: 42977500 0.310998 -16.7351 -1.84029 -16.7351 -78.949 38.4332 -1.84029 38.4332 10.6761 GPRESSAVG: 42977500 0.487936 -16.8767 -1.80063 -19.204 -80.199 38.9765 -4.21768 36.9395 11.4673 TIMING: 42977500 CPU: 4290.22, 0.0085391/step Wall: 4290.22, 0.0085391/step, 16.6572 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42977500 1869.5028 10389.0832 6808.9495 85.4144 -68066.4353 -610.7697 0.0000 0.0000 22056.1519 -27468.1032 311.7348 -49524.2550 -27295.5321 310.0754 -67.2183 -55.2224 310833.5449 -22.6540 -22.7479 LDB: ============= START OF LOAD BALANCING ============== 4292.19 LDB: ============== END OF LOAD BALANCING =============== 4292.19 LDB: =============== DONE WITH MIGRATION ================ 4292.19 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4292.54 LDB: Largest compute 121 load 0.041025 is 13.6% of average load 0.302157 LDB: Average compute 0.010288 is 3.4% of average load 0.302157 LDB: TIME 4292.54 LOAD: AVG 0.302157 MAX 0.321343 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4292.54 LOAD: AVG 0.302157 MAX 0.321343 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4292.54 LOAD: AVG 0.302157 MAX 0.318556 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4292.55 LDB: =============== DONE WITH MIGRATION ================ 4292.55 Info: useSync: 1 useProxySync: 0 PRESSURE: 42978000 155.223 -144.346 -329.07 -144.346 -182.476 -112.228 -329.07 -112.228 215.542 GPRESSURE: 42978000 133.054 -165.554 -87.6998 -277.801 -177.658 -179.331 -361.653 61.8213 263.08 PRESSAVG: 42978000 -49.7555 -3.05506 40.7087 -3.05506 -13.7558 8.17224 40.7087 8.17224 -19.334 GPRESSAVG: 42978000 -49.2082 -0.353768 39.7719 -1.19236 -14.0101 8.08651 39.8074 7.91442 -20.7981 TIMING: 42978000 CPU: 4294.5, 0.00856365/step Wall: 4294.5, 0.00856365/step, 16.7039 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42978000 1868.2619 10294.0091 6790.5812 87.4259 -67900.1195 -466.8894 0.0000 0.0000 21981.1394 -27345.5914 310.6746 -49326.7308 -27175.4650 309.5965 62.7630 72.8252 311644.5237 -27.6151 -28.0055 PRESSURE: 42978500 1.71414 -35.5694 -60.1814 -35.5694 100.508 -710.301 -60.1814 -710.301 -9.04334 GPRESSURE: 42978500 -85.4999 104.921 105.785 -99.0724 126.806 -725.575 -98.2245 -536.328 126.184 PRESSAVG: 42978500 4.27332 34.2968 1.55997 34.2968 25.1092 36.0488 1.55997 36.0488 -23.2152 GPRESSAVG: 42978500 4.24622 35.5779 2.31728 34.2073 23.8865 35.8923 3.03656 36.0498 -23.0726 TIMING: 42978500 CPU: 4298.78, 0.00856352/step Wall: 4298.78, 0.00856351/step, 16.7024 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42978500 1894.3736 10349.3116 6831.6739 90.4346 -67808.4201 -790.0672 0.0000 0.0000 21823.9460 -27608.7476 308.4528 -49432.6936 -27446.5750 309.0066 31.0595 55.8300 309352.0875 2.0558 1.6867 PRESSURE: 42979000 67.314 -6.19958 130.219 -6.19958 -70.0652 -278.17 130.219 -278.17 132.333 GPRESSURE: 42979000 43.3173 39.9379 121.966 132.5 -74.7569 -85.4973 -77.6091 -391.048 179.966 PRESSAVG: 42979000 -79.3168 7.65033 19.227 7.65033 57.8851 -59.0229 19.227 -59.0229 -14.5048 GPRESSAVG: 42979000 -80.4168 6.30519 18.8041 6.00228 54.9327 -56.5063 14.6985 -58.3337 -14.7963 TIMING: 42979000 CPU: 4303.04, 0.00852097/step Wall: 4303.04, 0.00852097/step, 16.6183 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42979000 1866.2288 10488.8724 6816.4632 96.5810 -67846.9471 -533.9125 0.0000 0.0000 21980.2622 -27132.4520 310.6622 -49112.7142 -26961.5351 310.1089 43.1939 49.5086 311518.6490 -11.9788 -13.4268 LDB: ============= START OF LOAD BALANCING ============== 4305.88 LDB: ============== END OF LOAD BALANCING =============== 4305.88 LDB: =============== DONE WITH MIGRATION ================ 4305.88 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4306.22 LDB: Largest compute 1260 load 0.041134 is 13.6% of average load 0.302486 LDB: Average compute 0.010284 is 3.4% of average load 0.302486 LDB: TIME 4306.23 LOAD: AVG 0.302486 MAX 0.3243 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4306.23 LOAD: AVG 0.302486 MAX 0.3243 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4306.23 LOAD: AVG 0.302486 MAX 0.318874 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4306.23 LDB: =============== DONE WITH MIGRATION ================ 4306.24 Info: useSync: 1 useProxySync: 0 PRESSURE: 42979500 -350.377 248.696 -419.638 248.696 -234.096 -57.2156 -419.638 -57.2156 -643.109 GPRESSURE: 42979500 -458.156 188.207 -403.441 345.857 -275.721 -55.7605 -469.848 234.039 -495.09 PRESSAVG: 42979500 -77.9299 1.33147 -44.7953 1.33147 44.6968 -66.4438 -44.7953 -66.4438 -21.2423 GPRESSAVG: 42979500 -77.724 -2.99837 -46.8143 1.15063 46.0968 -67.9664 -42.836 -65.0937 -21.3046 TIMING: 42979500 CPU: 4307.36, 0.00862915/step Wall: 4307.36, 0.00862915/step, 16.828 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42979500 1880.9356 10425.7873 6822.5526 83.0269 -67578.6889 -828.2060 0.0000 0.0000 22122.4528 -27072.1397 312.6718 -49194.5925 -26899.3830 311.7979 -409.1940 -409.6560 311262.9265 -18.1585 -17.6440 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 -367.317 178.938 209.209 178.938 -64.8428 -9.2962 209.209 -9.2962 -405.999 GPRESSURE: 42980000 -321.162 365.075 209.288 241.3 39.7759 -116.209 344.703 75.9119 -497.082 PRESSAVG: 42980000 -39.9066 38.9536 -5.61609 38.9536 38.4792 23.1386 -5.61609 23.1386 19.052 GPRESSAVG: 42980000 -40.5122 41.9827 -3.64888 39.8379 37.5033 24.5522 -5.1322 21.3442 18.6828 TIMING: 42980000 CPU: 4311.67, 0.00862512/step Wall: 4311.67, 0.00862512/step, 16.819 hours remaining, 3826.585938 MB of memory 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 1936.4854 10421.2494 6798.6772 80.0827 -67842.3742 -629.9589 0.0000 0.0000 22134.2590 -27101.5795 312.8387 -49235.8385 -26934.9840 311.6844 -279.3863 -259.4893 310544.0043 5.8749 5.2246 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42980000 PRESSURE: 42980500 -156.243 48.309 65.8599 48.309 -486.349 -95.2364 65.8599 -95.2364 -652.858 GPRESSURE: 42980500 -103.159 -76.0252 72.6042 -34.6594 -530.156 -27.0249 317.023 -57.7834 -610.807 PRESSAVG: 42980500 -40.1662 12.0546 16.8383 12.0546 5.71315 -31.8973 16.8383 -31.8973 -7.00255 GPRESSAVG: 42980500 -41.518 10.7712 16.6346 12.3024 5.83675 -31.2288 16.16 -31.7941 -6.78325 TIMING: 42980500 CPU: 4316, 0.00865031/step Wall: 4316, 0.00865031/step, 16.8669 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42980500 1881.4123 10393.3050 6785.2475 89.2242 -68083.5888 -524.0466 0.0000 0.0000 22047.0620 -27411.3843 311.6063 -49458.4463 -27231.3360 311.4006 -431.8164 -414.7074 310260.5290 -13.8185 -14.1548 LDB: ============= START OF LOAD BALANCING ============== 4319.69 LDB: ============== END OF LOAD BALANCING =============== 4319.69 LDB: =============== DONE WITH MIGRATION ================ 4319.69 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4320.04 LDB: Largest compute 3088 load 0.039265 is 13.1% of average load 0.300627 LDB: Average compute 0.010292 is 3.4% of average load 0.300627 LDB: TIME 4320.04 LOAD: AVG 0.300627 MAX 0.327428 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4320.04 LOAD: AVG 0.300627 MAX 0.327428 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4320.05 LOAD: AVG 0.300627 MAX 0.317137 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4320.05 LDB: =============== DONE WITH MIGRATION ================ 4320.05 Info: useSync: 1 useProxySync: 0 PRESSURE: 42981000 -607.668 77.361 -165.508 77.361 320.425 -94.2288 -165.508 -94.2288 306.776 GPRESSURE: 42981000 -415.972 162.965 -49.2546 26.3814 228.562 -224.526 -225.571 -220.921 252.777 PRESSAVG: 42981000 -12.4172 26.0903 19.9181 26.0903 75.501 -39.1687 19.9181 -39.1687 -20.2809 GPRESSAVG: 42981000 -11.9227 27.9874 20.1352 26.553 74.1332 -40.6215 19.0556 -40.2862 -19.7719 TIMING: 42981000 CPU: 4320.3, 0.00859782/step Wall: 4320.3, 0.00859782/step, 16.7634 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42981000 1844.1415 10324.8759 6819.6802 89.4770 -67789.9299 -552.3848 0.0000 0.0000 22033.2865 -27230.8537 311.4116 -49264.1401 -27054.7008 310.8322 6.5110 21.7888 311331.4405 14.2677 14.1462 PRESSURE: 42981500 541.327 104.977 -41.0545 104.977 -16.8975 253.136 -41.0545 253.136 132.325 GPRESSURE: 42981500 307.424 99.707 -55.1112 96.3954 3.00306 336.092 -203.014 142.29 358.339 PRESSAVG: 42981500 -76.5223 4.90443 21.1159 4.90443 83.4712 -3.0672 21.1159 -3.0672 18.3095 GPRESSAVG: 42981500 -79.0013 4.39135 21.8583 5.53438 83.3111 -2.17671 20.8647 -2.0302 19.5743 TIMING: 42981500 CPU: 4324.59, 0.00858291/step Wall: 4324.59, 0.00858291/step, 16.7331 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42981500 1872.8514 10465.9775 6789.6858 94.3018 -67774.4670 -600.5593 0.0000 0.0000 21822.0820 -27330.1276 308.4265 -49152.2097 -27162.3744 310.3730 218.9183 222.9220 311248.9929 8.4195 7.9614 PRESSURE: 42982000 369.075 56.9591 367.191 56.9591 530.122 210.592 367.191 210.592 347.427 GPRESSURE: 42982000 440.787 252.936 352.582 152.472 538.929 163.886 517.869 270.288 341.598 PRESSAVG: 42982000 -16.2545 31.6926 40.9759 31.6926 -46.4348 42.55 40.9759 42.55 12.5183 GPRESSAVG: 42982000 -18.2016 32.8355 41.0409 30.1322 -45.3329 44.3542 40.0096 41.7927 11.8691 TIMING: 42982000 CPU: 4328.86, 0.00855311/step Wall: 4328.86, 0.00855311/step, 16.6738 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42982000 1892.0789 10347.1262 6872.9170 83.3470 -67805.2433 -573.1796 0.0000 0.0000 22027.5159 -27155.4378 311.3300 -49182.9537 -26988.0172 310.9092 415.5414 440.4380 311488.1544 -16.7237 -17.2218 LDB: ============= START OF LOAD BALANCING ============== 4333.39 LDB: ============== END OF LOAD BALANCING =============== 4333.39 LDB: =============== DONE WITH MIGRATION ================ 4333.39 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4333.73 LDB: Largest compute 98 load 0.040895 is 13.7% of average load 0.299326 LDB: Average compute 0.010227 is 3.4% of average load 0.299326 LDB: TIME 4333.73 LOAD: AVG 0.299326 MAX 0.326774 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4333.73 LOAD: AVG 0.299326 MAX 0.326774 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4333.74 LOAD: AVG 0.299326 MAX 0.315598 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4333.74 LDB: =============== DONE WITH MIGRATION ================ 4333.74 Info: useSync: 1 useProxySync: 0 PRESSURE: 42982500 14.6086 -78.8275 237.86 -78.8275 109.915 6.38273 237.86 6.38273 116.429 GPRESSURE: 42982500 102.466 45.1334 240.126 15.3713 136.064 123.599 114.268 -116.65 130.874 PRESSAVG: 42982500 -11.7484 -30.6824 40.1225 -30.6824 25.9296 30.2711 40.1225 30.2711 5.97379 GPRESSAVG: 42982500 -12.5783 -30.7176 38.9781 -28.8842 26.0474 30.7099 40.8768 30.7215 6.04363 TIMING: 42982500 CPU: 4333.13, 0.00852405/step Wall: 4333.13, 0.00852405/step, 16.616 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42982500 1843.1310 10375.6833 6723.7778 84.9569 -67893.5029 -430.3902 0.0000 0.0000 22059.4127 -27236.9315 311.7809 -49296.3442 -27055.7016 311.5390 80.3175 123.1347 311399.9679 6.7183 6.5042 PRESSURE: 42983000 205.197 45.8578 207.191 45.8578 77.2579 353.661 207.191 353.661 597.973 GPRESSURE: 42983000 211.699 -167.851 336.833 -170.934 290.222 256.87 -8.39087 402.463 451.489 PRESSAVG: 42983000 12.7741 19.2077 -35.4803 19.2077 -17.4804 18.5759 -35.4803 18.5759 -2.55345 GPRESSAVG: 42983000 11.6394 19.5047 -33.1052 19.3418 -18.2458 18.4273 -36.6194 18.1125 -3.9122 TIMING: 42983000 CPU: 4337.4, 0.00854544/step Wall: 4337.4, 0.00854544/step, 16.6565 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42983000 1852.4303 10326.0272 6869.5120 90.0680 -67627.1702 -586.8861 0.0000 0.0000 22126.2404 -26949.7782 312.7254 -49076.0187 -26778.9150 311.4540 293.4761 317.8033 309829.1185 -2.4199 -3.5062 PRESSURE: 42983500 248.177 9.33578 44.932 9.33578 -102.615 -76.4573 44.932 -76.4573 -744.431 GPRESSURE: 42983500 203.719 196.58 -59.8926 -203.204 -28.0774 -243.784 67.201 -46.4123 -736.467 PRESSAVG: 42983500 -87.9594 53.6915 3.93673 53.6915 8.81234 9.80225 3.93673 9.80225 -8.16271 GPRESSAVG: 42983500 -90.4452 53.5145 2.20003 53.2329 9.43987 8.53116 5.44536 11.7522 -6.89297 TIMING: 42983500 CPU: 4341.71, 0.00862313/step Wall: 4341.71, 0.00862313/step, 16.8067 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42983500 1833.5686 10363.7315 6880.5606 68.2520 -67558.1944 -765.9236 0.0000 0.0000 22083.3885 -27094.6168 312.1197 -49178.0053 -26915.1358 311.4896 -199.6231 -186.9418 311390.3087 -29.1033 -29.2994 LDB: ============= START OF LOAD BALANCING ============== 4347.11 LDB: ============== END OF LOAD BALANCING =============== 4347.11 LDB: =============== DONE WITH MIGRATION ================ 4347.11 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4347.46 LDB: Largest compute 3195 load 0.040442 is 13.4% of average load 0.302413 LDB: Average compute 0.010287 is 3.4% of average load 0.302413 LDB: TIME 4347.46 LOAD: AVG 0.302413 MAX 0.330846 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4347.46 LOAD: AVG 0.302413 MAX 0.330846 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4347.47 LOAD: AVG 0.302413 MAX 0.319003 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4347.47 LDB: =============== DONE WITH MIGRATION ================ 4347.47 Info: useSync: 1 useProxySync: 0 PRESSURE: 42984000 -584.914 45.2274 207.488 45.2274 627.628 355.724 207.488 355.724 45.1493 GPRESSURE: 42984000 -379.44 110.498 219.418 24.2533 560.833 228.855 278.556 201.697 -31.2723 PRESSAVG: 42984000 -0.830258 -2.94528 12.179 -2.94528 35.6139 21.5986 12.179 21.5986 4.62623 GPRESSAVG: 42984000 0.283941 -2.77726 13.2996 -2.60812 34.1822 22.9235 11.2967 21.6956 4.06056 TIMING: 42984000 CPU: 4346.02, 0.0086136/step Wall: 4346.02, 0.00861359/step, 16.7869 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42984000 1855.7415 10360.0770 6862.2802 77.9072 -67507.3471 -860.9276 0.0000 0.0000 22119.7956 -27092.4730 312.6343 -49212.2686 -26912.6833 310.8133 29.2877 50.0405 309707.8273 13.1366 12.8422 PRESSURE: 42984500 -442.195 333.924 -295.634 333.924 -881.093 233.576 -295.634 233.576 -976.135 GPRESSURE: 42984500 -534.831 422.135 -319.675 413.873 -848.922 363.592 -176.503 419.786 -838.184 PRESSAVG: 42984500 -6.85804 11.3871 51.5194 11.3871 18.9986 44.0858 51.5194 44.0858 5.26247 GPRESSAVG: 42984500 -7.35646 13.0367 50.9684 12.4607 20.9192 43.041 52.5678 43.5642 5.59039 TIMING: 42984500 CPU: 4350.28, 0.00852087/step Wall: 4350.28, 0.00852087/step, 16.605 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42984500 1854.1479 10429.6759 6786.0281 73.4485 -67498.9839 -851.4105 0.0000 0.0000 21812.1267 -27394.9673 308.2858 -49207.0940 -27223.4918 310.1999 -766.4746 -740.6457 310904.4763 5.8010 6.3844 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 -2.19606 199.005 130.742 199.005 -106.759 -74.0898 130.742 -74.0898 192.927 GPRESSURE: 42985000 -26.22 -33.2955 92.087 92.0588 -5.72282 -137.174 193.202 57.7013 194.464 PRESSAVG: 42985000 107.913 17.8533 -21.16 17.8533 -88.4432 74.7236 -21.16 74.7236 19.8055 GPRESSAVG: 42985000 107.724 15.2898 -19.4074 17.7196 -89.885 74.1625 -21.6437 74.9506 19.215 TIMING: 42985000 CPU: 4354.56, 0.00857099/step Wall: 4354.56, 0.00857099/step, 16.7015 hours remaining, 3826.585938 MB of memory 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 1851.7676 10297.2115 6787.2494 87.7741 -67913.8401 -557.5426 0.0000 0.0000 22018.8785 -27428.5015 311.2080 -49447.3800 -27254.6840 309.6001 27.9907 54.1738 309654.3793 13.0919 12.3515 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42985000 PRESSURE: 42985500 402.369 -205.32 -472.626 -205.32 -86.3548 66.0406 -472.626 66.0406 -93.5878 GPRESSURE: 42985500 477.845 -106.273 -254.062 -148.49 -135.44 -176.745 -267.005 112.831 -92.1533 PRESSAVG: 42985500 67.2952 -16.9753 -0.888255 -16.9753 -58.7919 11.2312 -0.888255 11.2312 -20.4051 GPRESSAVG: 42985500 67.0205 -14.4486 -1.11552 -17.239 -59.0373 13.1404 -0.0931265 7.48344 -22.0767 TIMING: 42985500 CPU: 4358.88, 0.00864168/step Wall: 4358.88, 0.00864168/step, 16.8381 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42985500 1867.9579 10293.6988 6794.9611 78.0474 -67778.3239 -574.9902 0.0000 0.0000 22027.1466 -27291.5023 311.3248 -49318.6489 -27130.7290 309.2213 74.1423 83.4174 309953.8229 -3.9673 -4.6978 LDB: ============= START OF LOAD BALANCING ============== 4360.85 LDB: ============== END OF LOAD BALANCING =============== 4360.85 LDB: =============== DONE WITH MIGRATION ================ 4360.86 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4361.2 LDB: Largest compute 121 load 0.043046 is 14.3% of average load 0.301765 LDB: Average compute 0.010287 is 3.4% of average load 0.301765 LDB: TIME 4361.2 LOAD: AVG 0.301765 MAX 0.329282 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4361.2 LOAD: AVG 0.301765 MAX 0.329282 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4361.21 LOAD: AVG 0.301765 MAX 0.318237 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4361.21 LDB: =============== DONE WITH MIGRATION ================ 4361.21 Info: useSync: 1 useProxySync: 0 PRESSURE: 42986000 -309.592 224.043 -96.101 224.043 -244.972 -224.405 -96.101 -224.405 -152.316 GPRESSURE: 42986000 -330.47 251.168 -17.6137 148.957 -154.975 -206.013 -57.3893 -233.855 -164.734 PRESSAVG: 42986000 68.7828 -11.1366 27.729 -11.1366 -63.1413 65.5779 27.729 65.5779 -19.3834 GPRESSAVG: 42986000 66.4227 -10.6292 27.951 -11.1217 -61.3936 64.6261 27.3483 66.058 -18.7132 TIMING: 42986000 CPU: 4363.15, 0.00854198/step Wall: 4363.15, 0.00854198/step, 16.6426 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42986000 1866.6871 10416.0590 6815.1879 86.2278 -67855.7163 -564.1178 0.0000 0.0000 21865.8547 -27369.8177 309.0452 -49235.6725 -27192.7659 309.7312 -235.6266 -216.7263 310296.8333 -4.5807 -4.5614 PRESSURE: 42986500 -33.1367 68.1747 10.4129 68.1747 -246.135 79.1566 10.4129 79.1566 -195.747 GPRESSURE: 42986500 -60.7595 93.6013 156.252 131.547 -109.67 182.534 204.441 126.955 -257.816 PRESSAVG: 42986500 -17.8678 74.1452 5.84106 74.1452 52.7021 13.9961 5.84106 13.9961 12.3626 GPRESSAVG: 42986500 -19.0252 75.2657 6.3878 73.9089 52.5776 14.7573 7.34275 12.6556 10.088 TIMING: 42986500 CPU: 4367.42, 0.00853581/step Wall: 4367.42, 0.00853581/step, 16.6294 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42986500 1839.3908 10443.8900 6858.0991 74.7702 -67769.6120 -572.6363 0.0000 0.0000 21956.1951 -27169.9032 310.3220 -49126.0982 -27002.9309 310.8745 -158.3395 -142.7484 311251.6807 15.7323 14.5468 PRESSURE: 42987000 -277.351 525.706 69.7911 525.706 -270.349 -38.6985 69.7911 -38.6985 193.088 GPRESSURE: 42987000 -204.683 230.238 -77.3365 553.375 -374.121 107.455 -50.7174 7.05477 231.679 PRESSAVG: 42987000 29.0789 42.7786 -51.4923 42.7786 -17.2884 23.9535 -51.4923 23.9535 -30.1993 GPRESSAVG: 42987000 29.5263 41.0326 -52.6611 39.5713 -18.2126 25.2438 -53.1866 27.1032 -33.3667 TIMING: 42987000 CPU: 4371.72, 0.00859288/step Wall: 4371.72, 0.00859288/step, 16.7394 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42987000 1893.2883 10298.5791 6870.0138 84.5457 -68112.9086 -408.5548 0.0000 0.0000 22110.3018 -27264.7347 312.5001 -49375.0365 -27087.8718 310.7085 -118.2040 -115.7087 311833.9279 -6.1362 -7.3510 LDB: ============= START OF LOAD BALANCING ============== 4374.56 LDB: ============== END OF LOAD BALANCING =============== 4374.56 LDB: =============== DONE WITH MIGRATION ================ 4374.56 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4374.9 LDB: Largest compute 87 load 0.040073 is 13.4% of average load 0.299416 LDB: Average compute 0.010254 is 3.4% of average load 0.299416 LDB: TIME 4374.9 LOAD: AVG 0.299416 MAX 0.327113 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4374.91 LOAD: AVG 0.299416 MAX 0.327113 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4374.91 LOAD: AVG 0.299416 MAX 0.315587 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4374.91 LDB: =============== DONE WITH MIGRATION ================ 4374.92 Info: useSync: 1 useProxySync: 0 PRESSURE: 42987500 -326.13 -175.834 -195.983 -175.834 258.908 16.5817 -195.983 16.5817 66.4076 GPRESSURE: 42987500 -251.745 -93.0176 -156.011 -226.934 211.896 78.4451 30.0535 96.9045 128.834 PRESSAVG: 42987500 27.6158 0.924266 -28.716 0.924266 -56.1522 41.9581 -28.716 41.9581 16.4151 GPRESSAVG: 42987500 27.6925 0.227846 -26.3567 1.81686 -56.37 41.5963 -28.4498 42.3036 18.6652 TIMING: 42987500 CPU: 4376, 0.0085692/step Wall: 4376, 0.0085692/step, 16.6921 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42987500 1845.3682 10346.1920 6819.1707 67.1148 -68027.7610 -405.9956 0.0000 0.0000 21669.6533 -27686.2576 306.2721 -49355.9109 -27512.2747 310.2480 -0.2715 29.6619 310939.9992 -4.0404 -3.3375 PRESSURE: 42988000 -37.2413 70.6421 -78.1384 70.6421 -258.13 -311.403 -78.1384 -311.403 144.487 GPRESSURE: 42988000 -41.4857 321.203 104.669 156.321 -227.355 -159.728 -236.766 -427.661 124.825 PRESSAVG: 42988000 57.9975 8.42513 28.0594 8.42513 -33.4031 81.8781 28.0594 81.8781 -13.432 GPRESSAVG: 42988000 58.4048 8.64965 29.5528 7.97131 -34.6499 80.991 26.3542 78.6673 -15.5192 TIMING: 42988000 CPU: 4380.24, 0.00846607/step Wall: 4380.24, 0.00846607/step, 16.49 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42988000 1879.6835 10241.3136 6819.3233 85.7202 -67922.3333 -536.0072 0.0000 0.0000 21762.6246 -27669.6751 307.5861 -49432.2998 -27505.7041 308.5039 -50.2948 -48.0052 311072.7837 3.7208 2.7452 PRESSURE: 42988500 -84.932 -125.122 12.8202 -125.122 -418.697 -139.743 12.8202 -139.743 -625.178 GPRESSURE: 42988500 75.9627 64.395 14.7403 -48.6361 -427.603 -208.773 -107.603 -38.2366 -688.852 PRESSAVG: 42988500 37.7779 5.48502 25.4982 5.48502 19.4924 -1.27273 25.4982 -1.27273 10.7653 GPRESSAVG: 42988500 38.3613 4.73467 24.7599 5.39233 21.1265 -1.38074 24.9687 1.41166 10.7253 TIMING: 42988500 CPU: 4384.51, 0.0085394/step Wall: 4384.51, 0.0085394/step, 16.6317 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42988500 1838.5913 10313.3890 6782.6417 91.6137 -67786.9227 -643.7241 0.0000 0.0000 21834.5289 -27569.8822 308.6024 -49404.4111 -27403.0428 308.6115 -376.2689 -346.8308 311631.7601 22.6785 23.4044 LDB: ============= START OF LOAD BALANCING ============== 4388.19 LDB: ============== END OF LOAD BALANCING =============== 4388.19 LDB: =============== DONE WITH MIGRATION ================ 4388.19 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4388.53 LDB: Largest compute 121 load 0.040108 is 13.3% of average load 0.301944 LDB: Average compute 0.010274 is 3.4% of average load 0.301944 LDB: TIME 4388.53 LOAD: AVG 0.301944 MAX 0.327356 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4388.53 LOAD: AVG 0.301944 MAX 0.327356 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4388.54 LOAD: AVG 0.301944 MAX 0.318499 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4388.54 LDB: =============== DONE WITH MIGRATION ================ 4388.54 Info: useSync: 1 useProxySync: 0 PRESSURE: 42989000 248.241 381.285 166.926 381.285 122.099 261.885 166.926 261.885 411.078 GPRESSURE: 42989000 170.939 361.791 143.653 155.641 264.062 161.596 385.939 290.516 370.896 PRESSAVG: 42989000 23.7306 21.5142 30.7197 21.5142 -65.4719 75.2311 30.7197 75.2311 12.496 GPRESSAVG: 42989000 24.6366 18.3844 31.3779 20.7206 -65.0731 77.2485 31.6991 74.1519 10.8445 TIMING: 42989000 CPU: 4388.79, 0.00857043/step Wall: 4388.79, 0.00857043/step, 16.6909 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42989000 1847.1698 10385.8542 6772.6794 87.1679 -67616.5301 -652.6775 0.0000 0.0000 21902.8002 -27273.5362 309.5673 -49176.3364 -27105.7812 308.7651 260.4726 268.6322 311286.0927 -9.7484 -9.8640 PRESSURE: 42989500 514.712 290.533 432.537 290.533 -144.764 132.397 432.537 132.397 -193.446 GPRESSURE: 42989500 593.955 113.754 385.177 117.486 -153.113 131.798 474.025 92.3734 -196.595 PRESSAVG: 42989500 32.542 5.86162 -24.5656 5.86162 -24.2049 16.0255 -24.5656 16.0255 -0.736219 GPRESSAVG: 42989500 33.589 4.88398 -25.103 5.47602 -22.6152 16.5918 -24.9227 13.3693 0.759821 TIMING: 42989500 CPU: 4393.05, 0.00851178/step Wall: 4393.05, 0.00851178/step, 16.5755 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42989500 1856.5814 10319.2133 6833.2389 95.3319 -67897.4801 -442.2102 0.0000 0.0000 21752.7002 -27482.6245 307.4459 -49235.3247 -27319.9450 309.4744 58.8340 81.4155 312033.7674 2.5336 3.9112 WRITING COORDINATES TO DCD FILE AT STEP 42990000 WRITING COORDINATES TO RESTART FILE AT STEP 42990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42990000 -255.205 7.94736 -175.552 7.94736 -384.094 -175.581 -175.552 -175.581 273.222 GPRESSURE: 42990000 -209.347 180.312 -207.048 -23.6329 -385.683 -37.9028 -229.209 -284.706 286.069 PRESSAVG: 42990000 51.1375 -3.95988 5.03547 -3.95988 -46.2396 38.1034 5.03547 38.1034 -16.8087 GPRESSAVG: 42990000 50.4268 -3.12461 2.79275 -1.90458 -48.0215 37.5848 5.64598 38.1534 -16.412 TIMING: 42990000 CPU: 4397.31, 0.00852948/step Wall: 4397.31, 0.00852948/step, 16.6088 hours remaining, 3826.585938 MB of memory 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 1850.5569 10310.9418 6824.4339 91.3933 -67745.5629 -524.8148 0.0000 0.0000 22010.0581 -27182.9938 311.0833 -49193.0518 -27013.1415 310.6725 -122.0259 -102.9868 312258.2521 -3.9703 -4.6689 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42990000 LDB: ============= START OF LOAD BALANCING ============== 4401.85 LDB: ============== END OF LOAD BALANCING =============== 4401.85 LDB: =============== DONE WITH MIGRATION ================ 4401.85 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4402.19 LDB: Largest compute 1150 load 0.039152 is 13.0% of average load 0.301690 LDB: Average compute 0.010278 is 3.4% of average load 0.301690 LDB: TIME 4402.19 LOAD: AVG 0.30169 MAX 0.333321 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4402.19 LOAD: AVG 0.30169 MAX 0.333321 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4402.2 LOAD: AVG 0.30169 MAX 0.318095 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4402.2 LDB: =============== DONE WITH MIGRATION ================ 4402.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42990500 116.846 -111.182 -419.105 -111.182 -144.245 281.513 -419.105 281.513 80.1231 GPRESSURE: 42990500 31.0684 31.8131 -247.074 -391.841 -207.664 201.96 -210.413 225.037 219.743 PRESSAVG: 42990500 14.1237 -14.8032 18.8709 -14.8032 -10.6201 48.8421 18.8709 48.8421 12.2804 GPRESSAVG: 42990500 14.9623 -16.3171 17.5057 -15.3619 -9.44648 48.3499 18.1661 46.7549 10.2224 TIMING: 42990500 CPU: 4401.6, 0.00857124/step Wall: 4401.6, 0.00857124/step, 16.6889 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42990500 1899.6706 10238.6255 6797.2533 86.4896 -67978.0930 -497.9949 0.0000 0.0000 22131.6334 -27322.4156 312.8016 -49454.0490 -27149.7744 310.7147 17.5745 14.3823 310516.4358 5.2613 5.2461 PRESSURE: 42991000 -171.264 -214.708 9.04461 -214.708 369.903 115.661 9.04461 115.661 748.504 GPRESSURE: 42991000 26.0789 -252.6 -140.084 -135.708 469.852 65.8089 -14.4384 233.146 580.597 PRESSAVG: 42991000 -1.58376 -13.7817 -28.2616 -13.7817 -23.3391 51.0827 -28.2616 51.0827 -26.7718 GPRESSAVG: 42991000 0.875294 -12.2279 -28.4873 -13.7343 -23.3857 52.1836 -27.5254 51.9571 -27.8376 TIMING: 42991000 CPU: 4405.85, 0.00849592/step Wall: 4405.85, 0.00849592/step, 16.5411 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42991000 1881.9548 10296.8856 6818.0562 96.8975 -68040.2690 -427.8347 0.0000 0.0000 21919.6691 -27454.6405 309.8058 -49374.3096 -27280.4896 310.4627 315.7144 358.8426 310379.6843 -17.2316 -16.7827 PRESSURE: 42991500 -76.21 656.006 62.3823 656.006 629.548 -90.8763 62.3823 -90.8763 446.489 GPRESSURE: 42991500 67.5373 486.865 25.9818 491.257 537.834 0.245569 265.377 -234.371 499.372 PRESSAVG: 42991500 -38.2787 -6.04635 5.23895 -6.04635 1.34639 49.6873 5.23895 49.6873 29.5741 GPRESSAVG: 42991500 -39.1131 -7.0779 3.67877 -4.86775 2.74603 50.909 4.78691 49.3234 28.8941 TIMING: 42991500 CPU: 4410.08, 0.00846465/step Wall: 4410.08, 0.00846465/step, 16.479 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42991500 1838.6339 10268.1965 6775.1185 90.7627 -67820.7011 -660.8466 0.0000 0.0000 21876.7468 -27632.0892 309.1991 -49508.8360 -27464.1395 308.4796 333.2759 368.2479 309489.1046 -2.4527 -2.4910 LDB: ============= START OF LOAD BALANCING ============== 4415.47 LDB: ============== END OF LOAD BALANCING =============== 4415.47 LDB: =============== DONE WITH MIGRATION ================ 4415.47 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4415.81 LDB: Largest compute 1150 load 0.040612 is 13.5% of average load 0.301618 LDB: Average compute 0.010295 is 3.4% of average load 0.301618 LDB: TIME 4415.82 LOAD: AVG 0.301618 MAX 0.327075 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4415.82 LOAD: AVG 0.301618 MAX 0.327075 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4415.82 LOAD: AVG 0.301618 MAX 0.318098 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4415.82 LDB: =============== DONE WITH MIGRATION ================ 4415.83 Info: useSync: 1 useProxySync: 0 PRESSURE: 42992000 411.679 101.036 -89.8118 101.036 -216.36 115.631 -89.8118 115.631 555.544 GPRESSURE: 42992000 376.555 -23.4438 -165.718 145.396 -67.974 161.743 28.3909 174.219 462.013 PRESSAVG: 42992000 33.6596 -6.27345 -73.5179 -6.27345 27.231 11.9988 -73.5179 11.9988 -3.62633 GPRESSAVG: 42992000 35.0515 -5.89197 -74.8211 -6.68666 25.068 11.6646 -70.3486 12.5329 -3.18725 TIMING: 42992000 CPU: 4414.37, 0.00858171/step Wall: 4414.37, 0.00858171/step, 16.7057 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42992000 1889.6580 10265.8636 6785.3594 93.7740 -67629.8564 -718.1186 0.0000 0.0000 22054.9478 -27258.3721 311.7177 -49313.3200 -27089.4836 309.9585 250.2878 256.8648 310141.5130 19.0881 18.9774 PRESSURE: 42992500 781.198 159.135 243.616 159.135 322.133 -207.388 243.616 -207.388 -101.605 GPRESSURE: 42992500 936.191 142.133 272.968 -16.3011 274.068 -125.95 201.922 -129.863 -95.715 PRESSAVG: 42992500 41.2165 -9.20488 45.5848 -9.20488 26.7805 28.6943 45.5848 28.6943 21.6222 GPRESSAVG: 42992500 41.489 -7.18177 46.7134 -8.0716 28.42 30.391 47.3662 29.8437 20.6392 TIMING: 42992500 CPU: 4418.63, 0.00851278/step Wall: 4418.63, 0.00851278/step, 16.5704 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42992500 1882.4587 10320.8617 6767.6571 98.7745 -67781.9556 -383.8597 0.0000 0.0000 22014.6232 -27081.4400 311.1478 -49096.0632 -26898.5316 310.7121 333.9089 371.5146 310874.4378 29.8731 30.1827 PRESSURE: 42993000 87.9775 -234.968 -114.861 -234.968 -106.972 -28.116 -114.861 -28.116 457.55 GPRESSURE: 42993000 139.833 -39.6272 -30.7463 -125.348 -220.646 20.946 -82.0868 139.198 568.937 PRESSAVG: 42993000 -13.8073 2.65933 -0.524123 2.65933 -34.223 28.1613 -0.524123 28.1613 33.54 GPRESSAVG: 42993000 -13.3344 1.78401 -1.33239 2.68199 -32.5899 28.0803 -1.07741 26.1741 33.4024 TIMING: 42993000 CPU: 4422.91, 0.00857592/step Wall: 4422.91, 0.00857592/step, 16.6921 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42993000 1845.7887 10406.7065 6846.4528 85.2150 -67670.7652 -556.9915 0.0000 0.0000 21999.8820 -27043.7118 310.9395 -49043.5938 -26868.5643 312.1722 146.1854 162.7078 310701.6715 -4.8301 -4.1740 PRESSURE: 42993500 -325.695 461.642 293.582 461.642 -776.039 -59.3888 293.582 -59.3888 -620.242 GPRESSURE: 42993500 -444.187 247.182 171.491 645.038 -612.106 -73.2965 344.495 30.8266 -540.645 PRESSAVG: 42993500 43.5146 15.8454 -67.9063 15.8454 -40.1654 45.6999 -67.9063 45.6999 -4.06918 GPRESSAVG: 42993500 42.6105 14.5362 -66.6186 17.2103 -40.25 44.513 -68.6004 48.133 -4.23824 TIMING: 42993500 CPU: 4427.17, 0.00851332/step Wall: 4427.17, 0.00851332/step, 16.5691 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42993500 1856.5332 10431.2387 6808.6044 75.8904 -67817.3974 -729.8053 0.0000 0.0000 22148.2676 -27226.6684 313.0367 -49374.9360 -27056.9603 312.2311 -573.9919 -532.3130 310789.1168 -0.2400 -0.6259 LDB: ============= START OF LOAD BALANCING ============== 4429.14 LDB: ============== END OF LOAD BALANCING =============== 4429.14 LDB: =============== DONE WITH MIGRATION ================ 4429.14 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4429.48 LDB: Largest compute 121 load 0.038629 is 12.8% of average load 0.300673 LDB: Average compute 0.010290 is 3.4% of average load 0.300673 LDB: TIME 4429.49 LOAD: AVG 0.300673 MAX 0.327739 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4429.49 LOAD: AVG 0.300673 MAX 0.327739 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4429.49 LOAD: AVG 0.300673 MAX 0.316446 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4429.49 LDB: =============== DONE WITH MIGRATION ================ 4429.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42994000 118.069 244.091 269.898 244.091 -31.7371 52.8857 269.898 52.8857 -117.014 GPRESSURE: 42994000 227.229 330.745 242.17 185.009 -48.7405 -149.556 244.924 204.247 -166.735 PRESSAVG: 42994000 70.8739 -45.54 -20.0609 -45.54 -43.4735 -12.0879 -20.0609 -12.0879 36.6336 GPRESSAVG: 42994000 72.0222 -43.6177 -19.6927 -47.0708 -44.1771 -11.7273 -21.709 -11.3102 35.4684 TIMING: 42994000 CPU: 4431.44, 0.00854963/step Wall: 4431.44, 0.00854963/step, 16.6385 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42994000 1820.3537 10321.5652 6789.0522 82.5757 -67861.9804 -634.0892 0.0000 0.0000 22022.1728 -27460.3499 311.2545 -49482.5227 -27285.5591 310.5400 -10.2273 3.9179 310557.7418 21.3447 21.1045 PRESSURE: 42994500 -50.7327 -11.4485 40.2732 -11.4485 90.1838 75.1524 40.2732 75.1524 194.997 GPRESSURE: 42994500 -201.852 -235.114 54.2466 141.377 178.728 -95.0045 -76.1716 96.9053 223.412 PRESSAVG: 42994500 -37.704 2.45066 -31.9114 2.45066 25.0429 20.2957 -31.9114 20.2957 13.4055 GPRESSAVG: 42994500 -38.3325 1.32826 -31.6423 2.63969 26.3755 20.152 -32.9783 19.2734 12.5737 TIMING: 42994500 CPU: 4435.72, 0.00854043/step Wall: 4435.72, 0.00854043/step, 16.6194 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42994500 1857.0396 10310.7264 6838.8909 74.6687 -67674.5068 -669.1906 0.0000 0.0000 21793.4418 -27468.9301 308.0217 -49262.3719 -27299.3539 309.4193 78.1494 66.7628 310873.6200 0.2481 0.2056 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 32.8577 99.6387 -225.548 99.6387 -187.643 -118.846 -225.548 -118.846 -361.783 GPRESSURE: 42995000 -9.43241 17.5372 -236.426 252.048 -55.4228 -131.249 -49.3095 -160.402 -366.546 PRESSAVG: 42995000 -6.91828 28.8408 22.6351 28.8408 -25.4171 3.03879 22.6351 3.03879 8.68295 GPRESSAVG: 42995000 -6.45994 29.3109 22.7757 28.2448 -24.1266 2.91858 23.0555 3.00174 9.21961 TIMING: 42995000 CPU: 4439.96, 0.00849825/step Wall: 4439.96, 0.00849825/step, 16.5362 hours remaining, 3826.585938 MB of memory 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 1831.4174 10221.0668 6805.7165 83.6954 -67191.0084 -852.5451 0.0000 0.0000 21989.5201 -27112.1374 310.7930 -49101.6575 -26935.0322 310.9126 -172.1896 -143.8005 311744.4773 -7.8842 -7.1223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42995000 LDB: ============= START OF LOAD BALANCING ============== 4442.79 LDB: ============== END OF LOAD BALANCING =============== 4442.79 LDB: =============== DONE WITH MIGRATION ================ 4442.79 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4443.13 LDB: Largest compute 2926 load 0.036949 is 12.3% of average load 0.300699 LDB: Average compute 0.010254 is 3.4% of average load 0.300699 LDB: TIME 4443.14 LOAD: AVG 0.300699 MAX 0.325013 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4443.14 LOAD: AVG 0.300699 MAX 0.325013 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4443.14 LOAD: AVG 0.300699 MAX 0.317194 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4443.14 LDB: =============== DONE WITH MIGRATION ================ 4443.14 Info: useSync: 1 useProxySync: 0 PRESSURE: 42995500 -207.495 -55.2488 397.048 -55.2488 -354.09 -284.065 397.048 -284.065 17.2364 GPRESSURE: 42995500 -87.5687 -212.398 328.536 -112.416 -266.381 -154.081 299.955 -156.437 -142.305 PRESSAVG: 42995500 -44.1196 12.6312 -60.4825 12.6312 11.8222 -34.0411 -60.4825 -34.0411 10.0613 GPRESSAVG: 42995500 -44.0487 13.3269 -60.4597 12.6872 13.8319 -32.4996 -59.6453 -34.4532 10.5231 TIMING: 42995500 CPU: 4444.23, 0.00853845/step Wall: 4444.23, 0.00853845/step, 16.6132 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42995500 1946.2381 10315.6969 6856.8217 82.8614 -67603.3658 -634.0278 0.0000 0.0000 22036.7011 -26999.0744 311.4599 -49035.7755 -26827.4829 311.6272 -181.4494 -165.4183 311951.2886 -7.4121 -6.5646 PRESSURE: 42996000 -534.712 -168.315 -434.949 -168.315 593.071 80.3277 -434.949 80.3277 -83.1455 GPRESSURE: 42996000 -448.288 -180.821 -512.985 -34.3679 664.127 5.02369 -399.48 -48.271 -177.751 PRESSAVG: 42996000 -15.9546 -13.7021 -8.63494 -13.7021 -18.1326 16.9204 -8.63494 16.9204 -22.3042 GPRESSAVG: 42996000 -15.55 -13.4297 -8.48973 -15.4906 -19.1925 17.5247 -7.78479 16.2778 -22.1948 TIMING: 42996000 CPU: 4448.47, 0.00847223/step Wall: 4448.47, 0.00847223/step, 16.4832 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42996000 1900.5610 10368.7105 6822.8575 82.0880 -67553.9278 -595.5573 0.0000 0.0000 21952.1625 -27023.1056 310.2650 -48975.2680 -26857.9604 311.1288 -8.2623 12.6961 311849.3480 -18.7971 -18.9791 PRESSURE: 42996500 -112.079 -31.0564 25.3801 -31.0564 -294.255 63.3157 25.3801 63.3157 63.0898 GPRESSURE: 42996500 -156.773 -97.284 123.041 18.7365 -301.329 135.021 26.6707 -145.197 128.76 PRESSAVG: 42996500 -35.6076 57.0943 32.6159 57.0943 9.42371 51.5443 32.6159 51.5443 5.70709 GPRESSAVG: 42996500 -34.883 53.5217 33.0215 59.6434 11.0801 50.9402 28.6672 50.9688 6.84818 TIMING: 42996500 CPU: 4452.74, 0.00853962/step Wall: 4452.74, 0.00853962/step, 16.6131 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42996500 1889.8659 10480.0947 6824.1553 81.3380 -67547.3037 -859.1813 0.0000 0.0000 21917.9544 -27213.0766 309.7815 -49131.0311 -27044.6028 311.4542 -114.4146 -109.7810 310840.4321 -6.8256 -5.6516 LDB: ============= START OF LOAD BALANCING ============== 4456.41 LDB: ============== END OF LOAD BALANCING =============== 4456.41 LDB: =============== DONE WITH MIGRATION ================ 4456.41 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4456.75 LDB: Largest compute 1400 load 0.040687 is 13.5% of average load 0.300661 LDB: Average compute 0.010258 is 3.4% of average load 0.300661 LDB: TIME 4456.76 LOAD: AVG 0.300661 MAX 0.323286 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4456.76 LOAD: AVG 0.300661 MAX 0.323286 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4456.76 LOAD: AVG 0.300661 MAX 0.317126 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4456.76 LDB: =============== DONE WITH MIGRATION ================ 4456.77 Info: useSync: 1 useProxySync: 0 PRESSURE: 42997000 -833.12 -283.459 -116.543 -283.459 460.948 487.549 -116.543 487.549 -186.513 GPRESSURE: 42997000 -568.292 -321.516 -235.757 -188.933 341.994 291.682 -9.20227 597.414 -221.04 PRESSAVG: 42997000 -32.6746 -23.9453 49.0512 -23.9453 43.3345 56.5319 49.0512 56.5319 -7.19008 GPRESSAVG: 42997000 -31.4659 -23.46 50.6038 -24.1934 43.8164 56.3199 52.5625 57.2782 -6.79821 TIMING: 42997000 CPU: 4457.01, 0.00853692/step Wall: 4457.01, 0.00853692/step, 16.6067 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42997000 1954.5865 10344.9068 6830.8876 87.5181 -67713.5055 -689.7107 0.0000 0.0000 21886.5001 -27298.8172 309.3370 -49185.3172 -27128.9182 310.5815 -186.2285 -149.1127 311164.1326 1.1566 1.8507 PRESSURE: 42997500 292.322 -26.4655 483.6 -26.4655 441.362 292.943 483.6 292.943 -150.268 GPRESSURE: 42997500 325.678 -10.9487 485.983 -177.617 398.247 369.409 317.656 170.094 -106.403 PRESSAVG: 42997500 -61.5011 -4.49444 44.7916 -4.49444 67.3889 49.0521 44.7916 49.0521 19.6993 GPRESSAVG: 42997500 -62.7928 -4.84946 46.846 -4.83075 67.8295 51.9853 42.1253 47.002 20.2912 TIMING: 42997500 CPU: 4461.25, 0.00848879/step Wall: 4461.25, 0.00848879/step, 16.5119 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42997500 1900.6724 10242.3827 6818.6305 91.6072 -67635.6332 -587.6064 0.0000 0.0000 21970.7270 -27199.2198 310.5274 -49169.9468 -27027.1957 310.4392 194.4720 205.8405 310693.6082 8.5290 8.4426 PRESSURE: 42998000 -246.717 315.205 395.799 315.205 14.914 214.764 395.799 214.764 -329.244 GPRESSURE: 42998000 -155.563 276.675 447.933 208.45 -159.825 8.15205 438.543 226.234 -260.115 PRESSAVG: 42998000 21.0283 13.048 -10.6443 13.048 40.6755 92.1268 -10.6443 92.1268 15.0434 GPRESSAVG: 42998000 22.7579 12.974 -13.3994 15.1614 40.11 91.0614 -9.70438 91.8617 13.3981 TIMING: 42998000 CPU: 4465.52, 0.00853466/step Wall: 4465.52, 0.00853466/step, 16.5999 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42998000 1840.6994 10380.9950 6819.0225 93.8589 -67861.9744 -500.2211 0.0000 0.0000 21852.3817 -27375.2379 308.8547 -49227.6197 -27203.7337 309.7405 -187.0157 -191.8344 311151.9263 25.5824 25.4220 LDB: ============= START OF LOAD BALANCING ============== 4470.04 LDB: ============== END OF LOAD BALANCING =============== 4470.04 LDB: =============== DONE WITH MIGRATION ================ 4470.04 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4470.39 LDB: Largest compute 121 load 0.042699 is 14.2% of average load 0.301523 LDB: Average compute 0.010256 is 3.4% of average load 0.301523 LDB: TIME 4470.39 LOAD: AVG 0.301523 MAX 0.326681 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4470.39 LOAD: AVG 0.301523 MAX 0.326681 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4470.4 LOAD: AVG 0.301523 MAX 0.318065 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4470.4 LDB: =============== DONE WITH MIGRATION ================ 4470.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42998500 -106.919 -271.568 -208.858 -271.568 -531.523 -292.037 -208.858 -292.037 266.127 GPRESSURE: 42998500 -2.06949 -246.287 -152.549 -339.404 -470.96 -273.901 -77.7394 -330.931 127.898 PRESSAVG: 42998500 87.3615 -34.9346 25.2182 -34.9346 -1.37187 22.9978 25.2182 22.9978 10.4036 GPRESSAVG: 42998500 84.8687 -35.8517 26.9298 -35.4402 -1.32313 23.352 25.5532 24.2443 9.99402 TIMING: 42998500 CPU: 4469.79, 0.00854151/step Wall: 4469.79, 0.00854151/step, 16.6121 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42998500 1844.5667 10337.4164 6857.6266 76.3735 -67636.0025 -625.9187 0.0000 0.0000 22035.5091 -27110.4290 311.4430 -49145.9381 -26944.7889 310.1971 -124.1051 -115.0438 311651.0935 32.1311 31.1798 PRESSURE: 42999000 637.424 -112.201 -134.529 -112.201 185.179 -86.8999 -134.529 -86.8999 -57.7655 GPRESSURE: 42999000 508.083 -147.235 -64.2821 -6.43497 281.722 -88.8138 -270.232 -86.8431 5.74289 PRESSAVG: 42999000 17.4609 -50.9083 -1.38866 -50.9083 -56.6081 22.83 -1.38866 22.83 -0.93022 GPRESSAVG: 42999000 18.2003 -51.5421 -1.63659 -49.3595 -57.2881 22.9485 0.283675 20.7518 0.86308 TIMING: 42999000 CPU: 4474.06, 0.00853362/step Wall: 4474.06, 0.00853362/step, 16.5955 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42999000 1886.2071 10437.8031 6840.0220 94.8359 -67674.3661 -535.1297 0.0000 0.0000 22007.0798 -26943.5479 311.0412 -48950.6277 -26780.5414 311.2517 254.9461 265.1829 310949.1740 -13.3591 -12.7416 PRESSURE: 42999500 516.719 195.46 292.953 195.46 -119.918 202.175 292.953 202.175 -445.302 GPRESSURE: 42999500 464.295 363.12 238.15 262.543 -84.1134 245.892 344.669 40.6026 -359.403 PRESSAVG: 42999500 56.0714 -8.74503 16.2392 -8.74503 -7.61632 12.5131 16.2392 12.5131 -11.2353 GPRESSAVG: 42999500 55.8832 -8.98878 15.4304 -9.32112 -8.11784 14.0356 17.2497 10.7577 -11.0937 TIMING: 42999500 CPU: 4478.3, 0.0084931/step Wall: 4478.3, 0.0084931/step, 16.5155 hours remaining, 3826.585938 MB of memory in use. ENERGY: 42999500 1927.3197 10508.4664 6858.1634 89.1080 -67439.9772 -701.2014 0.0000 0.0000 21963.9791 -26794.1419 310.4320 -48758.1210 -26631.4782 311.6565 -16.1671 6.9264 310674.7408 12.4066 12.2239 LDB: ============= START OF LOAD BALANCING ============== 4483.7 LDB: ============== END OF LOAD BALANCING =============== 4483.7 LDB: =============== DONE WITH MIGRATION ================ 4483.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4484.05 LDB: Largest compute 1400 load 0.038989 is 12.9% of average load 0.302368 LDB: Average compute 0.010294 is 3.4% of average load 0.302368 LDB: TIME 4484.05 LOAD: AVG 0.302368 MAX 0.329963 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4484.05 LOAD: AVG 0.302368 MAX 0.329963 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4484.05 LOAD: AVG 0.302368 MAX 0.318733 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4484.06 LDB: =============== DONE WITH MIGRATION ================ 4484.06 Info: useSync: 1 useProxySync: 0 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 82.2695 -73.0585 -150.384 -73.0585 54.8263 -167.773 -150.384 -167.773 -626.43 GPRESSURE: 43000000 126.084 -104.163 -99.7233 -121.42 153.495 -223.669 -111.286 -98.6792 -715.856 PRESSAVG: 43000000 59.4016 10.8804 8.3068 10.8804 -45.9414 25.458 8.3068 25.458 -16.3716 GPRESSAVG: 43000000 59.4149 10.4267 8.12257 8.80426 -47.2786 24.0804 8.60714 25.508 -17.3698 TIMING: 43000000 CPU: 4482.61, 0.00861314/step Wall: 4482.61, 0.00861314/step, 16.7478 hours remaining, 3826.585938 MB of memory 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 1918.3597 10197.2567 6819.6581 82.3257 -67773.9492 -536.5233 0.0000 0.0000 22230.4856 -27062.3865 314.1987 -49292.8722 -26886.0553 312.1142 -163.1115 -145.4253 309407.0226 -0.9705 -1.7445 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000000 PRESSURE: 43000500 -250.136 -135.294 283.012 -135.294 212.988 71.9505 283.012 71.9505 33.9633 GPRESSURE: 43000500 -157.605 -290.501 343.019 -6.29566 269.535 252.176 84.5766 6.64332 -20.6507 PRESSAVG: 43000500 -9.46542 3.16493 -18.7012 3.16493 3.59512 19.8161 -18.7012 19.8161 -2.9858 GPRESSAVG: 43000500 -9.75679 5.47664 -18.3187 2.26126 3.6433 21.4503 -17.5597 21.3791 -2.15988 TIMING: 43000500 CPU: 4486.84, 0.00846669/step Wall: 4486.84, 0.00846669/step, 16.4618 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43000500 1861.2652 10219.7644 6811.6447 71.6788 -67679.8988 -636.9347 0.0000 0.0000 21980.8846 -27371.5959 310.6710 -49352.4805 -27184.7329 310.3269 -1.0615 30.4265 310455.7831 -2.9520 -2.7578 PRESSURE: 43001000 490.533 173.068 2.71151 173.068 104.251 311.267 2.71151 311.267 -907.7 GPRESSURE: 43001000 387.823 98.2348 -54.8875 22.1014 224.681 283.738 -16.2495 91.4008 -896.53 PRESSAVG: 43001000 -10.3369 35.4755 -1.65308 35.4755 85.5816 -6.51531 -1.65308 -6.51531 2.33626 GPRESSAVG: 43001000 -9.72954 32.663 -3.74916 37.2065 84.3664 -6.11271 -0.588236 -6.91123 2.44421 TIMING: 43001000 CPU: 4491.09, 0.00849657/step Wall: 4491.09, 0.00849657/step, 16.5187 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43001000 1862.6074 10306.6454 6781.9008 89.1420 -67552.9242 -711.1937 0.0000 0.0000 22103.7704 -27120.0520 312.4078 -49223.8224 -26951.1944 310.8865 -104.3052 -94.6754 311841.4885 25.8603 25.6937 PRESSURE: 43001500 -249.356 -463.311 -313.75 -463.311 -201 69.7032 -313.75 69.7032 -591.587 GPRESSURE: 43001500 -391.306 -395.476 -305.939 -590.969 -57.9653 92.4146 -170.236 51.5427 -553.721 PRESSAVG: 43001500 -10.0433 -33.758 9.79489 -33.758 20.8947 -15.1728 9.79489 -15.1728 0.13721 GPRESSAVG: 43001500 -9.80979 -31.0236 11.7184 -37.4102 20.2874 -14.8964 8.28437 -15.8704 1.43213 TIMING: 43001500 CPU: 4495.33, 0.0084842/step Wall: 4495.33, 0.00848419/step, 16.4935 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43001500 1916.5765 10385.2145 6830.7651 94.9198 -67707.9994 -592.1842 0.0000 0.0000 22124.4454 -26948.2623 312.7000 -49072.7077 -26783.9858 310.7618 -347.3142 -334.3307 311649.3954 3.6629 3.9699 LDB: ============= START OF LOAD BALANCING ============== 4497.3 LDB: ============== END OF LOAD BALANCING =============== 4497.3 LDB: =============== DONE WITH MIGRATION ================ 4497.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4497.65 LDB: Largest compute 2926 load 0.038566 is 12.9% of average load 0.300017 LDB: Average compute 0.010253 is 3.4% of average load 0.300017 LDB: TIME 4497.65 LOAD: AVG 0.300017 MAX 0.320509 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4497.65 LOAD: AVG 0.300017 MAX 0.320509 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4497.65 LOAD: AVG 0.300017 MAX 0.316518 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4497.66 LDB: =============== DONE WITH MIGRATION ================ 4497.66 Info: useSync: 1 useProxySync: 0 PRESSURE: 43002000 151.056 7.07834 112.263 7.07834 -498.91 -33.6395 112.263 -33.6395 232.913 GPRESSURE: 43002000 216.806 92.1057 151.792 -47.3657 -494.703 -170.822 56.2348 200.359 151.55 PRESSAVG: 43002000 1.07616 0.124541 -9.00202 0.124541 33.9623 -44.2762 -9.00202 -44.2762 -3.29914 GPRESSAVG: 43002000 0.349097 0.994574 -8.50027 1.80943 32.67 -43.5685 -7.62285 -45.5796 -3.4282 TIMING: 43002000 CPU: 4499.58, 0.00848908/step Wall: 4499.58, 0.00848909/step, 16.5018 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43002000 1880.9320 10345.1922 6870.1180 96.6977 -67644.5432 -689.6161 0.0000 0.0000 22070.4988 -27070.7207 311.9375 -49141.2195 -26898.5127 311.9755 -38.3137 -42.1156 312192.2103 10.5798 9.8636 PRESSURE: 43002500 131.425 206.499 -283.311 206.499 -41.1065 -125.75 -283.311 -125.75 106.559 GPRESSURE: 43002500 55.3164 123.514 -286.502 18.658 9.96456 -178.742 -300.467 -235.697 157.913 PRESSAVG: 43002500 22.0634 -60.3977 -12.0558 -60.3977 -11.1539 -6.17623 -12.0558 -6.17623 -5.30805 GPRESSAVG: 43002500 22.3567 -60.0797 -11.2154 -60.1284 -12.2675 -7.72288 -10.5863 -8.13781 -6.93501 TIMING: 43002500 CPU: 4503.81, 0.00846366/step Wall: 4503.81, 0.00846366/step, 16.4512 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43002500 1904.0364 10292.5520 6814.8689 73.7563 -67905.4535 -467.6272 0.0000 0.0000 21841.6281 -27446.2390 308.7028 -49287.8670 -27283.8353 310.2237 65.6257 74.3979 311177.7351 1.8672 1.0514 PRESSURE: 43003000 -107.837 405 35.8381 405 310.422 -5.43905 35.8381 -5.43905 309.501 GPRESSURE: 43003000 -8.28724 444.722 130.459 362.514 369.019 -55.405 52.2564 -90.2584 185.721 PRESSAVG: 43003000 12.9868 12.7849 -5.14192 12.7849 21.1255 -56.1815 -5.14192 -56.1815 6.76102 GPRESSAVG: 43003000 10.8472 11.7729 -5.01177 12.4122 19.1831 -56.919 -5.17507 -54.4858 8.76256 TIMING: 43003000 CPU: 4508.05, 0.00847604/step Wall: 4508.05, 0.00847604/step, 16.4741 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43003000 1846.9099 10194.2313 6783.2947 89.3431 -67990.2547 -403.7427 0.0000 0.0000 21786.0122 -27694.2062 307.9167 -49480.2184 -27516.3460 308.5279 170.6951 182.1509 312120.0307 13.6244 12.9309 LDB: ============= START OF LOAD BALANCING ============== 4510.87 LDB: ============== END OF LOAD BALANCING =============== 4510.87 LDB: =============== DONE WITH MIGRATION ================ 4510.87 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4511.21 LDB: Largest compute 87 load 0.040751 is 13.6% of average load 0.299719 LDB: Average compute 0.010219 is 3.4% of average load 0.299719 LDB: TIME 4511.22 LOAD: AVG 0.299719 MAX 0.328662 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4511.22 LOAD: AVG 0.299719 MAX 0.328662 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4511.22 LOAD: AVG 0.299719 MAX 0.316143 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4511.22 LDB: =============== DONE WITH MIGRATION ================ 4511.23 Info: useSync: 1 useProxySync: 0 PRESSURE: 43003500 196.876 66.7013 30.968 66.7013 -150.976 -303.736 30.968 -303.736 227.298 GPRESSURE: 43003500 176.89 122.071 -78.5645 129.822 -46.6595 -257.186 88.401 -193.717 213.095 PRESSAVG: 43003500 7.15055 -63.6338 -49.3016 -63.6338 0.919261 -43.638 -49.3016 -43.638 3.31381 GPRESSAVG: 43003500 6.16278 -62.3428 -48.5853 -64.4182 1.62383 -42.8129 -47.671 -44.1687 3.67378 TIMING: 43003500 CPU: 4512.3, 0.00850166/step Wall: 4512.3, 0.00850166/step, 16.5227 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43003500 1877.4017 10289.9511 6843.7160 84.9177 -67689.0512 -593.6228 0.0000 0.0000 22123.4960 -27063.1915 312.6866 -49186.6875 -26895.8522 309.3245 91.0659 114.4417 312814.4924 3.7945 3.8201 PRESSURE: 43004000 -26.3922 -577.7 -114.82 -577.7 -117.005 -363.111 -114.82 -363.111 -609.139 GPRESSURE: 43004000 101.702 -565.138 -186.685 -529.154 -278.315 -451.713 11.1493 -403.014 -495.16 PRESSAVG: 43004000 99.6541 -37.9984 0.115624 -37.9984 -17.4499 -52.6165 0.115624 -52.6165 20.1538 GPRESSAVG: 43004000 101.05 -36.93 -0.127738 -37.8163 -17.2034 -52.5321 -0.399917 -51.4182 20.5904 TIMING: 43004000 CPU: 4516.53, 0.00846942/step Wall: 4516.53, 0.00846942/step, 16.4589 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43004000 1906.4918 10403.0748 6867.4972 78.7513 -67435.9277 -685.8618 0.0000 0.0000 21960.3084 -26905.6660 310.3801 -48865.9744 -26738.0760 311.5892 -250.8453 -223.9243 312759.5194 34.1194 34.8124 PRESSURE: 43004500 -313.078 -127.559 -357.578 -127.559 649.764 -166.157 -357.578 -166.157 77.7041 GPRESSURE: 43004500 -359.343 -38.4276 -393.021 104.601 567.201 -45.1333 -291.188 -247.799 214.568 PRESSAVG: 43004500 19.3356 13.2956 0.435221 13.2956 -28.8021 25.9583 0.435221 25.9583 -0.83087 GPRESSAVG: 43004500 18.8407 15.8263 -0.468353 11.8076 -28.9948 27.4629 1.65215 24.398 -1.03936 TIMING: 43004500 CPU: 4520.79, 0.00851518/step Wall: 4520.79, 0.00851518/step, 16.5467 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43004500 1856.6247 10231.3769 6861.8039 90.4531 -67797.4156 -525.1014 0.0000 0.0000 22066.7227 -27215.5357 311.8842 -49282.2585 -27040.9527 311.4147 138.1300 140.8085 312827.6397 -3.4325 -3.7312 LDB: ============= START OF LOAD BALANCING ============== 4524.46 LDB: ============== END OF LOAD BALANCING =============== 4524.46 LDB: =============== DONE WITH MIGRATION ================ 4524.46 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4524.81 LDB: Largest compute 103 load 0.038612 is 12.8% of average load 0.300661 LDB: Average compute 0.010251 is 3.4% of average load 0.300661 LDB: TIME 4524.81 LOAD: AVG 0.300661 MAX 0.328104 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4524.81 LOAD: AVG 0.300661 MAX 0.328104 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4524.81 LOAD: AVG 0.300661 MAX 0.317133 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4524.82 LDB: =============== DONE WITH MIGRATION ================ 4524.82 Info: useSync: 1 useProxySync: 0 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 74.4859 -291.596 -180.034 -291.596 -128.132 3.02938 -180.034 3.02938 310.673 GPRESSURE: 43005000 -13.3494 -117.32 -73.8119 -273.147 18.3164 -98.5261 -122.023 -198.337 332.063 PRESSAVG: 43005000 -5.38736 1.58519 -35.1713 1.58519 -6.90214 -16.3087 -35.1713 -16.3087 -11.8068 GPRESSAVG: 43005000 -7.09605 0.748373 -34.9832 3.79264 -6.47153 -16.0979 -33.2099 -17.4544 -11.3526 TIMING: 43005000 CPU: 4525.08, 0.00857012/step Wall: 4525.08, 0.00857012/step, 16.6522 hours remaining, 3826.585938 MB of memory 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 1888.3671 10378.7030 6822.5909 92.0332 -67969.4580 -571.1074 0.0000 0.0000 21904.8852 -27453.9858 309.5968 -49358.8711 -27290.0782 310.4259 85.6756 112.3434 311782.5921 -8.0321 -8.3067 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43005000 PRESSURE: 43005500 494.344 -390.428 -307.804 -390.428 288.228 121.522 -307.804 121.522 87.0969 GPRESSURE: 43005500 398.864 -400.22 -309.606 -17.2785 345.979 181.367 -122.016 24.6357 179.305 PRESSAVG: 43005500 -51.8573 52.2206 -4.18524 52.2206 8.37052 7.78583 -4.18524 7.78583 -6.94658 GPRESSAVG: 43005500 -51.9823 53.8354 -7.14772 51.1244 6.95244 8.03155 -6.31307 6.63636 -5.39815 TIMING: 43005500 CPU: 4529.34, 0.00852264/step Wall: 4529.34, 0.00852264/step, 16.5588 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43005500 1914.6443 10351.0338 6843.6457 84.5965 -68125.5733 -483.9801 0.0000 0.0000 22101.0025 -27314.6305 312.3687 -49415.6330 -27126.8482 309.7920 289.8896 308.0492 310971.9509 -16.8111 -16.8093 PRESSURE: 43006000 -414.107 -127.126 -152.991 -127.126 183.623 388.922 -152.991 388.922 112.579 GPRESSURE: 43006000 -453.672 -288.991 -123.75 23.7634 209.491 348.136 -204.004 316.791 138.2 PRESSAVG: 43006000 -42.1141 -31.1411 3.79224 -31.1411 43.1007 8.54066 3.79224 8.54066 -11.3807 GPRESSAVG: 43006000 -40.6364 -32.7593 3.51847 -33.0788 41.532 8.84917 2.4316 8.12103 -11.3114 TIMING: 43006000 CPU: 4533.61, 0.00854073/step Wall: 4533.61, 0.00854073/step, 16.5927 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43006000 1882.6064 10384.5188 6797.6062 85.0515 -68080.1861 -517.5059 0.0000 0.0000 21939.3408 -27508.5683 310.0838 -49447.9092 -27339.9421 309.9823 -39.3017 -35.3267 311307.3741 -3.4647 -3.4719 LDB: ============= START OF LOAD BALANCING ============== 4538.13 LDB: ============== END OF LOAD BALANCING =============== 4538.13 LDB: =============== DONE WITH MIGRATION ================ 4538.13 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4538.47 LDB: Largest compute 3032 load 0.039269 is 13.1% of average load 0.299412 LDB: Average compute 0.010225 is 3.4% of average load 0.299412 LDB: TIME 4538.48 LOAD: AVG 0.299412 MAX 0.328794 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4538.48 LOAD: AVG 0.299412 MAX 0.328794 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4538.48 LOAD: AVG 0.299412 MAX 0.315663 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4538.48 LDB: =============== DONE WITH MIGRATION ================ 4538.49 Info: useSync: 1 useProxySync: 0 PRESSURE: 43006500 645.107 80.207 -124.679 80.207 226.391 -314.23 -124.679 -314.23 295.456 GPRESSURE: 43006500 621.595 -60.0714 -106.607 -25.9356 186.784 -270.407 4.41232 -253.546 395.347 PRESSAVG: 43006500 -10.1517 -24.019 -51.1999 -24.019 40.4781 50.0023 -51.1999 50.0023 38.7758 GPRESSAVG: 43006500 -10.4472 -21.6252 -50.4577 -25.041 38.3192 51.1694 -50.779 46.8021 39.4896 TIMING: 43006500 CPU: 4537.86, 0.00851294/step Wall: 4537.86, 0.00851294/step, 16.5376 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43006500 1810.4780 10332.4450 6822.6284 94.0779 -67999.1414 -394.0860 0.0000 0.0000 21889.7955 -27443.8025 309.3835 -49333.5980 -27277.5031 309.7298 388.9850 401.2419 312458.7558 23.0341 22.4538 PRESSURE: 43007000 117.012 -362.77 -87.1333 -362.77 189.67 -331.453 -87.1333 -331.453 104.509 GPRESSURE: 43007000 168.5 -155.155 59.7078 -268.4 155.736 -297.93 13.8108 56.8571 73.6296 PRESSAVG: 43007000 -26.782 26.4969 -45.7207 26.4969 41.5858 -23.8262 -45.7207 -23.8262 2.65877 GPRESSAVG: 43007000 -27.1285 24.1343 -46.0958 26.5309 40.9569 -22.8577 -45.1878 -24.3564 1.16183 TIMING: 43007000 CPU: 4542.13, 0.00853616/step Wall: 4542.13, 0.00853616/step, 16.5815 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43007000 1826.0782 10394.1162 6795.3144 75.6988 -67744.5111 -577.5226 0.0000 0.0000 21929.2373 -27301.5889 309.9410 -49230.8261 -27125.9883 309.4220 137.0638 132.6216 311974.9530 5.8209 4.9968 PRESSURE: 43007500 362.013 67.5473 -322.605 67.5473 591.177 -249.361 -322.605 -249.361 -14.0303 GPRESSURE: 43007500 404.276 -187.063 -231.458 6.67656 583.481 -161.198 -427.343 -463.566 -13.1798 PRESSAVG: 43007500 -20.6559 26.2642 -19.2926 26.2642 49.2348 -34.5967 -19.2926 -34.5967 17.8622 GPRESSAVG: 43007500 -21.8498 25.7435 -17.8476 25.1827 48.9718 -34.7576 -21.7328 -33.9291 16.9861 TIMING: 43007500 CPU: 4546.42, 0.00856684/step Wall: 4546.42, 0.00856684/step, 16.6399 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43007500 1926.5911 10281.3692 6815.1817 77.8515 -67738.4241 -552.0259 0.0000 0.0000 21769.2220 -27420.2346 307.6794 -49189.4566 -27260.9158 309.0505 313.0533 324.8591 311075.1673 15.4804 14.7027 LDB: ============= START OF LOAD BALANCING ============== 4551.82 LDB: ============== END OF LOAD BALANCING =============== 4551.82 LDB: =============== DONE WITH MIGRATION ================ 4551.82 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4552.17 LDB: Largest compute 2989 load 0.038868 is 12.9% of average load 0.300771 LDB: Average compute 0.010234 is 3.4% of average load 0.300771 LDB: TIME 4552.17 LOAD: AVG 0.300771 MAX 0.336079 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4552.17 LOAD: AVG 0.300771 MAX 0.336079 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4552.18 LOAD: AVG 0.300771 MAX 0.317244 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4552.18 LDB: =============== DONE WITH MIGRATION ================ 4552.18 Info: useSync: 1 useProxySync: 0 PRESSURE: 43008000 429.801 77.128 -33.8607 77.128 87.5281 -1.91695 -33.8607 -1.91695 156.872 GPRESSURE: 43008000 378.659 5.59411 -27.1568 -42.2014 45.6079 79.422 140.137 1.14925 287.766 PRESSAVG: 43008000 -14.3468 46.1519 17.9518 46.1519 39.7888 6.89361 17.9518 6.89361 9.6051 GPRESSAVG: 43008000 -15.7188 42.6291 15.2232 46.9345 42.2199 5.89137 20.9065 6.78421 6.51444 TIMING: 43008000 CPU: 4550.72, 0.00861666/step Wall: 4550.72, 0.00861666/step, 16.7355 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43008000 1840.2345 10328.1437 6759.2705 84.4920 -67849.7926 -474.9018 0.0000 0.0000 21862.9606 -27449.5931 309.0043 -49312.5537 -27272.0234 309.5079 224.7337 237.3443 312249.9283 11.6824 11.0052 PRESSURE: 43008500 -597.171 -118.559 4.33404 -118.559 494.84 211.52 4.33404 211.52 14.7143 GPRESSURE: 43008500 -371.119 -243.695 -16.174 131.225 320.731 380.924 -40.7656 181.202 12.5003 PRESSAVG: 43008500 8.7579 -18.7971 0.408615 -18.7971 25.3806 9.52035 0.408615 9.52035 13.2528 GPRESSAVG: 43008500 8.01545 -18.8705 0.0198812 -18.7821 27.2621 10.1292 -1.55762 10.9057 13.4548 TIMING: 43008500 CPU: 4554.98, 0.00850226/step Wall: 4554.98, 0.00850226/step, 16.5121 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43008500 1902.6217 10325.3859 6787.6549 75.9235 -67734.9513 -666.7538 0.0000 0.0000 21943.5734 -27366.5456 310.1436 -49310.1190 -27193.5693 309.5678 -29.2056 -12.6294 311021.1993 15.7971 16.2441 PRESSURE: 43009000 -420.599 308.09 29.6702 308.09 -409.219 167.942 29.6702 167.942 -40.786 GPRESSURE: 43009000 -207.66 188.785 80.3901 332.872 -386.73 135.613 186.42 120.044 -222.416 PRESSAVG: 43009000 -52.036 17.9127 -4.00017 17.9127 14.84 70.9696 -4.00017 70.9696 31.9406 GPRESSAVG: 43009000 -51.9079 17.3372 -0.876118 15.2274 15.2163 71.5383 -4.46672 71.8542 30.8318 TIMING: 43009000 CPU: 4559.23, 0.00851524/step Wall: 4559.23, 0.00851524/step, 16.5361 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43009000 1866.4443 10271.3086 6777.2143 79.8312 -67807.7852 -585.6029 0.0000 0.0000 22132.6068 -27265.9830 312.8154 -49398.5898 -27083.0740 309.5517 -290.2015 -272.2688 313001.8371 -1.7518 -1.9533 PRESSURE: 43009500 -279.817 101.95 -226.106 101.95 63.0068 76.9153 -226.106 76.9153 -82.9931 GPRESSURE: 43009500 -251.993 -45.401 -193.026 236.544 27.8552 60.8833 -272.649 -44.4032 -19.4995 PRESSAVG: 43009500 -16.9207 -57.8681 -33.8532 -57.8681 26.4685 -30.5742 -33.8532 -30.5742 1.82213 GPRESSAVG: 43009500 -16.2979 -57.6658 -35.8179 -58.3188 25.9707 -31.0035 -34.5276 -31.0406 2.90903 TIMING: 43009500 CPU: 4563.52, 0.00858117/step Wall: 4563.52, 0.00858117/step, 16.663 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43009500 1898.2073 10405.9176 6787.7313 82.1862 -67632.5431 -589.5167 0.0000 0.0000 21935.2874 -27112.7300 310.0265 -49048.0174 -26940.6343 311.0767 -99.9346 -81.2125 312316.0153 3.7900 4.1939 LDB: ============= START OF LOAD BALANCING ============== 4565.5 LDB: ============== END OF LOAD BALANCING =============== 4565.5 LDB: =============== DONE WITH MIGRATION ================ 4565.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4565.84 LDB: Largest compute 1400 load 0.041470 is 13.8% of average load 0.299932 LDB: Average compute 0.010226 is 3.4% of average load 0.299932 LDB: TIME 4565.85 LOAD: AVG 0.299932 MAX 0.329389 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4565.85 LOAD: AVG 0.299932 MAX 0.329389 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4565.85 LOAD: AVG 0.299932 MAX 0.315979 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4565.86 LDB: =============== DONE WITH MIGRATION ================ 4565.86 Info: useSync: 1 useProxySync: 0 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 246.237 -266.944 439.463 -266.944 -98.6695 -270.175 439.463 -270.175 -109.737 GPRESSURE: 43010000 212.145 -22.4928 296.331 -336.694 86.8957 -189.459 232.293 -447.125 -143.718 PRESSAVG: 43010000 -86.9612 -24.9843 43.1207 -24.9843 53.676 -24.4598 43.1207 -24.4598 -3.8091 GPRESSAVG: 43010000 -85.7638 -24.7477 43.4208 -23.1433 53.1879 -25.254 41.5689 -26.0515 -4.91485 TIMING: 43010000 CPU: 4567.78, 0.0085103/step Wall: 4567.78, 0.00851029/step, 16.5242 hours remaining, 3826.585938 MB of memory 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 1930.2018 10321.0601 6811.4799 88.5970 -67888.0876 -465.4364 0.0000 0.0000 22109.6495 -27092.5357 312.4909 -49202.1852 -26924.0239 310.6928 12.6101 51.7742 312214.8393 -12.3648 -12.4969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43010000 PRESSURE: 43010500 -447.469 -322.763 131.909 -322.763 -551.685 -292.005 131.909 -292.005 -118.319 GPRESSURE: 43010500 -450.948 -324.9 -2.34671 -214.119 -483.121 -154.909 125.973 -390.282 -100.039 PRESSAVG: 43010500 -49.148 28.2273 3.12414 28.2273 -7.04502 24.6275 3.12414 24.6275 6.2095 GPRESSAVG: 43010500 -48.8539 28.6125 2.3259 28.5304 -5.77221 26.1735 4.38913 25.1443 5.40109 TIMING: 43010500 CPU: 4572.03, 0.00849445/step Wall: 4572.03, 0.00849445/step, 16.4922 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43010500 1883.0167 10454.1716 6810.9318 82.5456 -67871.8624 -482.8239 0.0000 0.0000 22129.0128 -26995.0077 312.7646 -49124.0205 -26822.2496 311.5839 -372.4911 -344.7028 312288.4806 -16.6612 -16.4084 PRESSURE: 43011000 -141.366 -226.552 55.1979 -226.552 -1038.95 142.216 55.1979 142.216 -269.589 GPRESSURE: 43011000 -170.982 -195.518 140.936 -151.022 -1065.34 8.49926 126.58 131.94 -159.782 PRESSAVG: 43011000 -25.4331 18.7736 46.2348 18.7736 41.7451 -6.87974 46.2348 -6.87974 -29.2074 GPRESSAVG: 43011000 -27.1877 19.3459 48.564 17.8832 42.5471 -7.43684 47.7419 -8.3771 -28.8721 TIMING: 43011000 CPU: 4576.26, 0.00846285/step Wall: 4576.26, 0.00846285/step, 16.4297 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43011000 1902.1703 10421.1522 6793.5366 85.2809 -67568.6899 -689.2173 0.0000 0.0000 22129.7462 -26926.0211 312.7749 -49055.7672 -26754.4248 312.5655 -483.3018 -465.3695 312341.6640 -4.2985 -4.5043 LDB: ============= START OF LOAD BALANCING ============== 4579.08 LDB: ============== END OF LOAD BALANCING =============== 4579.08 LDB: =============== DONE WITH MIGRATION ================ 4579.08 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4579.42 LDB: Largest compute 1480 load 0.042511 is 14.1% of average load 0.300867 LDB: Average compute 0.010249 is 3.4% of average load 0.300867 LDB: TIME 4579.42 LOAD: AVG 0.300867 MAX 0.3268 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4579.43 LOAD: AVG 0.300867 MAX 0.3268 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4579.43 LOAD: AVG 0.300867 MAX 0.317264 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4579.43 LDB: =============== DONE WITH MIGRATION ================ 4579.43 Info: useSync: 1 useProxySync: 0 PRESSURE: 43011500 -0.306467 294.733 -435.226 294.733 -401.369 489.021 -435.226 489.021 132.964 GPRESSURE: 43011500 -68.5164 134.528 -363.698 208.668 -325.075 509.533 -449.142 491.697 200.143 PRESSAVG: 43011500 -65.5782 39.6377 25.5344 39.6377 66.4562 -18.3729 25.5344 -18.3729 -5.47475 GPRESSAVG: 43011500 -67.0884 39.4881 23.9653 38.6757 66.767 -20.5755 25.6422 -18.0045 -3.76548 TIMING: 43011500 CPU: 4580.51, 0.00850231/step Wall: 4580.51, 0.0085023/step, 16.5051 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43011500 1836.7177 10294.7901 6803.5963 81.4348 -67440.2932 -691.4919 0.0000 0.0000 21845.8368 -27269.4095 308.7622 -49115.2462 -27091.7598 310.8419 -89.5705 -64.4828 312934.6400 -1.5322 -1.3623 PRESSURE: 43012000 -421.268 -95.9652 -240.291 -95.9652 -256.246 88.9794 -240.291 88.9794 -450.036 GPRESSURE: 43012000 -557.666 -121.899 -155.135 -86.9018 -79.1068 196.529 -141.632 9.3374 -492.912 PRESSAVG: 43012000 -51.515 -6.1651 41.4326 -6.1651 52.0474 80.5985 41.4326 80.5985 12.6957 GPRESSAVG: 43012000 -50.2896 -5.67519 40.4721 -7.78762 52.6703 80.9055 41.515 79.604 13.3774 TIMING: 43012000 CPU: 4584.76, 0.00850573/step Wall: 4584.76, 0.00850573/step, 16.5106 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43012000 1858.8801 10269.4232 6773.0063 83.0667 -67345.9847 -826.6643 0.0000 0.0000 21871.5959 -27316.6769 309.1263 -49188.2727 -27138.6161 309.4013 -375.8497 -376.5616 311085.6352 4.4094 5.2527 PRESSURE: 43012500 69.2491 -79.7792 -45.9901 -79.7792 750.922 57.1553 -45.99 57.1553 -245.259 GPRESSURE: 43012500 282.476 84.6043 83.4308 -64.6647 567.951 -43.4163 -112.813 109.474 -252.69 PRESSAVG: 43012500 -27.3611 12.3255 17.498 12.3255 55.8712 39.2441 17.498 39.2441 -26.236 GPRESSAVG: 43012500 -27.9668 10.931 17.1049 13.3757 54.517 40.2691 17.3048 40.4562 -26.8512 TIMING: 43012500 CPU: 4589.05, 0.0085747/step Wall: 4589.05, 0.0085747/step, 16.6433 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43012500 1792.1297 10296.3642 6773.9014 84.5305 -67663.3988 -679.8273 0.0000 0.0000 22028.1070 -27368.1934 311.3384 -49396.3004 -27195.0305 308.8233 191.6372 199.2458 310424.7265 0.7580 -0.1003 LDB: ============= START OF LOAD BALANCING ============== 4592.73 LDB: ============== END OF LOAD BALANCING =============== 4592.73 LDB: =============== DONE WITH MIGRATION ================ 4592.73 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4593.08 LDB: Largest compute 3327 load 0.039534 is 13.1% of average load 0.301089 LDB: Average compute 0.010263 is 3.4% of average load 0.301089 LDB: TIME 4593.08 LOAD: AVG 0.301089 MAX 0.326587 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4593.08 LOAD: AVG 0.301089 MAX 0.326587 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4593.09 LOAD: AVG 0.301089 MAX 0.317344 PROXIES: TOTAL 1113 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4593.09 LDB: =============== DONE WITH MIGRATION ================ 4593.09 Info: useSync: 1 useProxySync: 0 PRESSURE: 43013000 882.023 181.398 -305.462 181.398 1073.93 40.567 -305.462 40.567 909.292 GPRESSURE: 43013000 935.55 -49.1755 -351.485 262.832 1197.31 -61.5362 -218.067 -121.528 788.497 PRESSAVG: 43013000 -15.658 12.4594 -46.1328 12.4594 37.6121 12.8618 -46.1328 12.8618 -17.8377 GPRESSAVG: 43013000 -15.8905 10.4494 -47.8764 14.6927 36.2017 14.5461 -46.2022 11.4498 -18.743 TIMING: 43013000 CPU: 4593.34, 0.00858991/step Wall: 4593.34, 0.00858991/step, 16.6716 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43013000 1856.1466 10338.8789 6796.5860 82.9895 -67811.3722 -361.2016 0.0000 0.0000 21832.3987 -27265.5740 308.5723 -49097.9727 -27092.5167 309.3208 955.0833 973.7855 310207.2365 1.3721 0.5228 PRESSURE: 43013500 180.489 125.451 350.021 125.451 -334.426 373.002 350.021 373.002 -239.043 GPRESSURE: 43013500 -35.4905 138.86 406.523 246.461 -242.154 444.667 379.143 485.18 -109.405 PRESSAVG: 43013500 -48.5676 -22.5273 6.31054 -22.5273 43.2419 24.496 6.31054 24.496 16.4653 GPRESSAVG: 43013500 -49.4044 -21.534 7.24583 -22.9027 43.4393 24.0396 7.18533 25.6534 16.5992 TIMING: 43013500 CPU: 4597.63, 0.00856789/step Wall: 4597.63, 0.00856789/step, 16.6276 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43013500 1874.8189 10266.0885 6786.7692 86.8456 -67683.0570 -709.8517 0.0000 0.0000 21979.7472 -27398.6394 310.6549 -49378.3866 -27226.9654 309.0828 -130.9936 -129.0165 309832.7538 3.7132 3.5447 PRESSURE: 43014000 385.018 58.1465 -328.479 58.1465 202.355 26.0089 -328.479 26.0089 -507.263 GPRESSURE: 43014000 344.373 -124.701 -285.87 129.075 206.519 122.671 -373.449 -122.308 -410.147 PRESSAVG: 43014000 -13.8871 9.82015 11.8607 9.82015 -61.6124 -16.1172 11.8607 -16.1172 -3.81145 GPRESSAVG: 43014000 -12.6232 8.64278 10.149 9.7947 -62.5703 -14.4023 13.9509 -17.5511 -4.67731 TIMING: 43014000 CPU: 4601.91, 0.00856366/step Wall: 4601.91, 0.00856366/step, 16.6183 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43014000 1840.3555 10362.9326 6750.2648 81.7507 -67585.0693 -707.3853 0.0000 0.0000 21889.8939 -27367.2571 309.3849 -49257.1510 -27203.3242 310.8134 26.7033 46.9148 311529.9080 -26.4370 -26.6236 LDB: ============= START OF LOAD BALANCING ============== 4606.45 LDB: ============== END OF LOAD BALANCING =============== 4606.45 LDB: =============== DONE WITH MIGRATION ================ 4606.45 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4606.8 LDB: Largest compute 1480 load 0.043037 is 14.2% of average load 0.302839 LDB: Average compute 0.010256 is 3.4% of average load 0.302839 LDB: TIME 4606.8 LOAD: AVG 0.302839 MAX 0.328162 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4606.8 LOAD: AVG 0.302839 MAX 0.328162 PROXIES: TOTAL 1113 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4606.8 LOAD: AVG 0.302839 MAX 0.31941 PROXIES: TOTAL 1113 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4606.81 LDB: =============== DONE WITH MIGRATION ================ 4606.81 Info: useSync: 1 useProxySync: 0 PRESSURE: 43014500 91.8255 -106.542 32.5666 -106.542 -7.37019 67.034 32.5666 67.034 -108.103 GPRESSURE: 43014500 125.277 -119.226 -80.531 -55.1387 3.24323 105.772 142.082 327.021 -76.7301 PRESSAVG: 43014500 -21.3321 -25.9112 -35.8084 -25.9112 7.73995 16.8543 -35.8084 16.8543 6.40972 GPRESSAVG: 43014500 -20.4252 -25.1695 -35.6321 -25.6951 8.35353 17.495 -36.6354 16.1601 6.61245 TIMING: 43014500 CPU: 4606.21, 0.00859278/step Wall: 4606.21, 0.00859278/step, 16.6736 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43014500 1923.9651 10310.3203 6758.7358 70.2163 -67447.9021 -663.7147 0.0000 0.0000 21931.3880 -27116.9914 309.9714 -49048.3793 -26934.1916 310.6164 -7.8827 17.2634 310777.8456 -2.3941 -1.8197 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 134.784 -80.6292 -274.894 -80.6292 -88.6316 159.696 -274.894 159.696 -59.5433 GPRESSURE: 43015000 135.927 -209.468 -218.365 -117.811 -71.9542 15.2449 -271.632 157.886 6.8432 PRESSAVG: 43015000 60.838 -24.3932 41.6923 -24.3932 20.7719 -30.143 41.6923 -30.143 3.15407 GPRESSAVG: 43015000 59.9395 -24.5163 40.9255 -24.0503 21.5868 -31.9944 44.2446 -30.5081 2.81011 TIMING: 43015000 CPU: 4610.49, 0.00856071/step Wall: 4610.49, 0.00856071/step, 16.6102 hours remaining, 3826.585938 MB of memory 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 1874.2691 10408.7022 6868.8727 79.3145 -67349.4393 -775.7177 0.0000 0.0000 21791.7792 -27102.2195 307.9982 -48893.9987 -26943.2176 310.7369 -4.4636 23.6054 311310.5530 28.2547 28.1122 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43015000 PRESSURE: 43015500 370.536 73.1603 64.982 73.1603 290.993 -99.733 64.982 -99.733 -130.321 GPRESSURE: 43015500 242.424 -8.56241 244.182 52.0154 368.702 36.8126 -21.6076 83.1609 -67.2181 PRESSAVG: 43015500 -29.4405 -72.2169 56.0908 -72.2169 22.0083 -24.8023 56.0908 -24.8023 14.2588 GPRESSAVG: 43015500 -29.0178 -70.703 57.6235 -72.9281 21.6022 -25.7726 56.3194 -23.4117 12.8311 TIMING: 43015500 CPU: 4614.77, 0.00855729/step Wall: 4614.77, 0.00855729/step, 16.6023 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43015500 1841.0117 10330.6907 6826.6943 88.4946 -67720.5685 -604.2059 0.0000 0.0000 22108.3970 -27129.4861 312.4732 -49237.8831 -26959.7133 311.2629 177.0691 181.3028 310039.2762 2.2755 1.8051 LDB: ============= START OF LOAD BALANCING ============== 4620.15 LDB: ============== END OF LOAD BALANCING =============== 4620.15 LDB: =============== DONE WITH MIGRATION ================ 4620.16 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4620.5 LDB: Largest compute 490 load 0.039665 is 13.1% of average load 0.302872 LDB: Average compute 0.010294 is 3.4% of average load 0.302872 LDB: TIME 4620.5 LOAD: AVG 0.302872 MAX 0.335791 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4620.5 LOAD: AVG 0.302872 MAX 0.335791 PROXIES: TOTAL 1113 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4620.51 LOAD: AVG 0.302872 MAX 0.3193 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4620.51 LDB: =============== DONE WITH MIGRATION ================ 4620.51 Info: useSync: 1 useProxySync: 0 PRESSURE: 43016000 -162.71 -72.2723 -14.3725 -72.2723 -622.996 -160.364 -14.3725 -160.364 49.8542 GPRESSURE: 43016000 -320.899 -43.9978 86.6385 -16.2977 -505.324 -110.754 -269.84 -74.5407 143.459 PRESSAVG: 43016000 21.5674 -25.5465 29.8558 -25.5465 -12.8915 10.1323 29.8558 10.1323 8.10124 GPRESSAVG: 43016000 19.8823 -24.4237 29.3533 -26.218 -14.2955 11.3823 29.2176 9.76823 6.68557 TIMING: 43016000 CPU: 4619.05, 0.00857666/step Wall: 4619.05, 0.00857666/step, 16.6387 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43016000 1872.2555 10491.5055 6844.9162 83.4697 -67424.3629 -943.6168 0.0000 0.0000 21731.3897 -27344.4432 307.1447 -49075.8329 -27180.8365 310.0981 -245.2841 -227.5878 310320.4634 5.5924 4.0908 PRESSURE: 43016500 949.861 40.5238 -317.468 40.5238 235.553 101.525 -317.468 101.525 -273.456 GPRESSURE: 43016500 817.485 130.641 -182.453 -44.9433 326.345 12.5901 -438.621 177.276 -175.456 PRESSAVG: 43016500 -28.0579 -25.6491 59.1482 -25.6491 -1.42035 -25.5348 59.1482 -25.5348 -13.6345 GPRESSAVG: 43016500 -29.0524 -25.5753 56.4737 -25.9845 -0.0664546 -26.3537 60.111 -27.3089 -12.6698 TIMING: 43016500 CPU: 4623.35, 0.00860311/step Wall: 4623.35, 0.00860311/step, 16.6888 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43016500 1824.8357 10318.9439 6805.1178 95.5551 -67930.2519 -583.5969 0.0000 0.0000 21984.1604 -27485.2358 310.7173 -49469.3963 -27313.8054 310.9376 303.9860 322.7914 308907.9381 -14.3709 -13.9296 PRESSURE: 43017000 289.287 455.48 258.827 455.48 599.622 259.293 258.827 259.293 134.664 GPRESSURE: 43017000 260.924 306.645 30.5111 519.63 691.545 292.03 200.168 518.923 92.3485 PRESSAVG: 43017000 125.582 -42.3319 58.5309 -42.3319 -26.0272 -2.20451 58.5309 -2.20451 19.3307 GPRESSAVG: 43017000 124.763 -41.5686 58.8018 -43.0587 -27.5125 -3.05221 59.2994 0.102825 20.8338 TIMING: 43017000 CPU: 4627.66, 0.00860273/step Wall: 4627.66, 0.00860273/step, 16.6869 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43017000 1824.8360 10383.2923 6813.9560 86.1254 -67629.8075 -577.5440 0.0000 0.0000 21947.2615 -27151.8803 310.1957 -49099.1418 -26975.5736 310.1419 341.1910 348.2724 310620.1452 39.6285 39.3615 PRESSURE: 43017500 41.3544 91.2801 -100.576 91.2801 -832.349 236.055 -100.576 236.055 429.921 GPRESSURE: 43017500 -2.87861 114.904 -101.869 16.1318 -689.524 133.598 173.051 107.474 376.869 PRESSAVG: 43017500 37.8903 0.818667 54.5258 0.818667 -18.4585 11.4108 54.5258 11.4108 35.8243 GPRESSAVG: 43017500 39.6095 -0.137528 55.5889 -0.317968 -18.5602 11.4039 56.0719 10.5468 36.7219 TIMING: 43017500 CPU: 4631.94, 0.00856167/step Wall: 4631.94, 0.00856167/step, 16.6061 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43017500 1875.0993 10343.7539 6882.1154 79.4481 -67272.7518 -875.5067 0.0000 0.0000 21799.4949 -27168.3468 308.1073 -48967.8417 -26991.1774 311.0902 -120.3578 -105.1779 311410.8221 18.4187 19.2571 LDB: ============= START OF LOAD BALANCING ============== 4633.91 LDB: ============== END OF LOAD BALANCING =============== 4633.91 LDB: =============== DONE WITH MIGRATION ================ 4633.91 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4634.25 LDB: Largest compute 1194 load 0.039281 is 13.1% of average load 0.300402 LDB: Average compute 0.010263 is 3.4% of average load 0.300402 LDB: TIME 4634.26 LOAD: AVG 0.300402 MAX 0.328074 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4634.26 LOAD: AVG 0.300402 MAX 0.328074 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4634.26 LOAD: AVG 0.300402 MAX 0.31678 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4634.26 LDB: =============== DONE WITH MIGRATION ================ 4634.27 Info: useSync: 1 useProxySync: 0 PRESSURE: 43018000 -25.2991 32.0973 299.602 32.0973 -132.824 -55.7892 299.602 -55.7892 119.527 GPRESSURE: 43018000 34.873 -40.2 358.875 385.094 -78.6298 92.7153 230.921 -66.7907 61.8368 PRESSAVG: 43018000 -37.95 -28.8067 -12.3389 -28.8067 8.05916 29.8939 -12.3389 29.8939 -22.1172 GPRESSAVG: 43018000 -35.692 -27.3608 -11.2922 -27.997 7.78493 30.516 -13.3394 31.0227 -23.3771 TIMING: 43018000 CPU: 4636.2, 0.00852336/step Wall: 4636.2, 0.00852337/step, 16.5306 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43018000 1910.8083 10201.7323 6862.6414 92.3663 -67503.5350 -800.5865 0.0000 0.0000 21803.0999 -27433.4732 308.1582 -49236.5732 -27258.6001 309.4239 -12.8654 6.0267 311036.3196 -17.3360 -17.0947 PRESSURE: 43018500 -108.493 -165.843 39.9963 -165.843 -410.522 296.182 39.9963 296.182 -1093.15 GPRESSURE: 43018500 -66.6358 -227.544 -11.9653 -13.6121 -463.545 266.028 61.348 264.686 -1000.85 PRESSAVG: 43018500 13.1297 27.1196 38.6599 27.1196 -73.8861 56.0108 38.6599 56.0108 -19.94 GPRESSAVG: 43018500 12.319 26.5148 37.7115 27.6096 -72.2245 57.8429 39.286 54.8796 -19.5478 TIMING: 43018500 CPU: 4640.43, 0.00845535/step Wall: 4640.43, 0.00845535/step, 16.3975 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43018500 1820.5594 10204.7251 6904.6673 82.7047 -67558.8510 -668.9810 0.0000 0.0000 21924.6004 -27290.5751 309.8755 -49215.1755 -27119.5675 309.0255 -537.3891 -510.3440 311890.7231 -26.8988 -26.4844 PRESSURE: 43019000 481.169 -369.029 -87.4834 -369.029 -125.953 -57.8362 -87.4834 -57.8362 -445.595 GPRESSURE: 43019000 336.71 -139.162 -100.606 -182.685 -147.518 -145.45 -10.5961 -82.4882 -252.803 PRESSAVG: 43019000 12.4813 15.0918 25.7089 15.0918 -1.94878 -29.1749 25.7089 -29.1749 1.37458 GPRESSAVG: 43019000 13.7959 15.3635 24.3987 17.2155 -4.13633 -28.6977 26.3913 -30.0832 0.737352 TIMING: 43019000 CPU: 4644.68, 0.00851481/step Wall: 4644.68, 0.00851481/step, 16.5116 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43019000 1852.7717 10295.0291 6859.5886 89.3742 -67612.4416 -710.5794 0.0000 0.0000 21830.5893 -27395.6682 308.5467 -49226.2575 -27215.4934 310.3178 -30.1261 -21.2037 310200.4448 3.9690 3.4657 LDB: ============= START OF LOAD BALANCING ============== 4647.52 LDB: ============== END OF LOAD BALANCING =============== 4647.52 LDB: =============== DONE WITH MIGRATION ================ 4647.52 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4647.87 LDB: Largest compute 121 load 0.040229 is 13.3% of average load 0.302324 LDB: Average compute 0.010293 is 3.4% of average load 0.302324 LDB: TIME 4647.87 LOAD: AVG 0.302324 MAX 0.329268 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4647.87 LOAD: AVG 0.302324 MAX 0.329268 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4647.88 LOAD: AVG 0.302324 MAX 0.31889 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4647.88 LDB: =============== DONE WITH MIGRATION ================ 4647.88 Info: useSync: 1 useProxySync: 0 PRESSURE: 43019500 -486.05 -103.456 -290.568 -103.456 79.9998 -232.891 -290.568 -232.891 484.281 GPRESSURE: 43019500 -402.938 -178.444 -260.148 -25.9271 53.3416 -233.685 -248.559 -104.844 503.216 PRESSAVG: 43019500 -8.9301 -29.125 22.3666 -29.125 44.1238 -6.80663 22.3666 -6.80663 -14.559 GPRESSAVG: 43019500 -8.52053 -27.252 21.6146 -29.1342 46.0199 -6.91754 24.2252 -5.54532 -13.729 TIMING: 43019500 CPU: 4648.98, 0.00859292/step Wall: 4648.98, 0.00859292/step, 16.6619 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43019500 1870.5088 10452.5624 6773.6584 84.4683 -67740.7325 -676.0336 0.0000 0.0000 21895.8638 -27339.7043 309.4693 -49235.5681 -27170.7963 309.1667 26.0769 51.2066 311021.7794 6.8783 7.9235 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 299.517 119.399 89.826 119.399 -485.259 1.54509 89.826 1.54509 189.681 GPRESSURE: 43020000 195.146 97.9712 -14.2311 131.833 -431.779 -48.9054 -5.7146 299.344 288.262 PRESSAVG: 43020000 13.8532 -47.7041 9.47899 -47.7041 -8.45559 -7.63795 9.47899 -7.63795 24.4881 GPRESSAVG: 43020000 15.9045 -50.8578 9.94662 -49.0942 -10.2389 -4.94552 6.69529 -7.99637 24.4061 TIMING: 43020000 CPU: 4653.23, 0.00849406/step Wall: 4653.23, 0.00849406/step, 16.469 hours remaining, 3826.585938 MB of memory 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 1933.6714 10302.7397 6809.9590 85.2748 -67797.8533 -524.7451 0.0000 0.0000 21880.5745 -27310.3790 309.2532 -49190.9535 -27146.1822 309.7058 1.3129 17.2098 310164.7162 9.9619 10.0239 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43020000 PRESSURE: 43020500 119.981 -11.8185 176.257 -11.8185 557.241 -12.7399 176.257 -12.7399 66.2714 GPRESSURE: 43020500 17.7346 25.1875 89.7275 -205.312 620.765 -61.6182 202.187 -134.836 107.236 PRESSAVG: 43020500 -50.7257 -13.6241 -32.707 -13.6241 50.8749 27.3574 -32.707 27.3574 -2.70345 GPRESSAVG: 43020500 -51.2102 -13.2068 -30.836 -13.8557 50.0083 25.9384 -33.508 25.3824 -1.18264 TIMING: 43020500 CPU: 4657.47, 0.00849044/step Wall: 4657.47, 0.00849044/step, 16.4608 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43020500 1864.0513 10281.3126 6834.8440 81.4625 -67844.8901 -513.8003 0.0000 0.0000 21912.0581 -27384.9620 309.6982 -49297.0201 -27202.5519 309.7267 247.8310 248.5786 309792.0834 -0.8514 -0.7948 LDB: ============= START OF LOAD BALANCING ============== 4661.16 LDB: ============== END OF LOAD BALANCING =============== 4661.16 LDB: =============== DONE WITH MIGRATION ================ 4661.16 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4661.5 LDB: Largest compute 98 load 0.040017 is 13.3% of average load 0.301495 LDB: Average compute 0.010283 is 3.4% of average load 0.301495 LDB: TIME 4661.5 LOAD: AVG 0.301495 MAX 0.325415 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4661.5 LOAD: AVG 0.301495 MAX 0.325415 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4661.51 LOAD: AVG 0.301495 MAX 0.318055 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4661.51 LDB: =============== DONE WITH MIGRATION ================ 4661.51 Info: useSync: 1 useProxySync: 0 PRESSURE: 43021000 249.747 108.791 284.803 108.791 51.2954 128.227 284.803 128.227 -206.812 GPRESSURE: 43021000 45.6435 179.435 366.658 107.035 4.72842 5.00069 252.04 82.9058 -11.7503 PRESSAVG: 43021000 -42.6636 -44.9905 18.4634 -44.9905 21.6958 -7.46078 18.4634 -7.46078 -16.7274 GPRESSAVG: 43021000 -40.9306 -46.032 17.785 -47.2904 20.9274 -8.78425 18.7516 -7.67586 -17.1785 TIMING: 43021000 CPU: 4661.75, 0.00854652/step Wall: 4661.75, 0.00854652/step, 16.5684 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43021000 1884.4393 10381.5828 6823.0502 84.4595 -67635.7618 -749.5996 0.0000 0.0000 21883.6255 -27328.2040 309.2963 -49211.8295 -27155.1913 309.7101 31.4101 12.8739 310601.5305 -12.5651 -12.3939 PRESSURE: 43021500 145.245 -162.929 217.278 -162.929 58.7513 -106.466 217.278 -106.466 -264.562 GPRESSURE: 43021500 248.404 -262.019 402.041 67.9563 81.6903 -63.7267 69.2979 -83.0653 -299.377 PRESSAVG: 43021500 -0.475466 -0.771621 3.99926 -0.771621 78.8212 -17.3459 3.99926 -17.3459 7.21848 GPRESSAVG: 43021500 -1.31225 -1.86634 4.69394 -0.0298862 80.4008 -16.158 0.219079 -19.929 4.95944 TIMING: 43021500 CPU: 4665.99, 0.00849585/step Wall: 4665.99, 0.00849585/step, 16.469 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43021500 1912.5066 10313.6377 6728.7788 83.9241 -67749.7724 -538.2786 0.0000 0.0000 21952.4218 -27296.7821 310.2687 -49249.2039 -27125.4314 309.8420 -20.1885 10.2390 310824.3288 28.5214 28.0160 PRESSURE: 43022000 -77.678 -41.8093 132.823 -41.8093 -199.018 311.338 132.823 311.338 -95.7158 GPRESSURE: 43022000 -87.5788 -0.662427 87.8439 103.21 -94.0097 252.561 78.9925 372.537 -222.086 PRESSAVG: 43022000 -84.1737 5.42978 48.9969 5.42978 15.5277 -37.0009 48.9969 -37.0009 -6.08156 GPRESSAVG: 43022000 -83.2681 2.47753 48.8173 1.85819 13.5834 -38.0811 46.323 -36.1219 -7.01829 TIMING: 43022000 CPU: 4670.25, 0.00851031/step Wall: 4670.25, 0.00851031/step, 16.4958 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43022000 1909.1534 10406.8460 6803.7840 83.1308 -67700.5132 -495.1606 0.0000 0.0000 21967.3973 -27025.3623 310.4803 -48992.7596 -26856.5448 310.8715 -124.1373 -134.5582 310906.1005 -24.9092 -25.5677 LDB: ============= START OF LOAD BALANCING ============== 4674.78 LDB: ============== END OF LOAD BALANCING =============== 4674.78 LDB: =============== DONE WITH MIGRATION ================ 4674.78 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4675.12 LDB: Largest compute 1114 load 0.038770 is 12.8% of average load 0.301768 LDB: Average compute 0.010257 is 3.4% of average load 0.301768 LDB: TIME 4675.12 LOAD: AVG 0.301768 MAX 0.336432 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4675.13 LOAD: AVG 0.301768 MAX 0.336432 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4675.13 LOAD: AVG 0.301768 MAX 0.318289 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4675.13 LDB: =============== DONE WITH MIGRATION ================ 4675.13 Info: useSync: 1 useProxySync: 0 PRESSURE: 43022500 303.38 -186.139 -16.7824 -186.139 303.663 58.7692 -16.7824 58.7692 47.5106 GPRESSURE: 43022500 230.463 -255.894 -159.689 -140.341 357.345 188.335 254.935 -44.6468 62.1132 PRESSAVG: 43022500 -29.7701 -15.7535 -13.2043 -15.7535 59.9317 -31.4763 -13.2043 -31.4763 -17.4363 GPRESSAVG: 43022500 -29.7529 -15.6166 -17.6479 -15.0529 59.8263 -30.1411 -10.9697 -31.5341 -18.0017 TIMING: 43022500 CPU: 4674.52, 0.00853892/step Wall: 4674.52, 0.00853892/step, 16.5501 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43022500 1898.5159 10288.7263 6820.0071 75.9779 -67644.7606 -643.8090 0.0000 0.0000 22043.1377 -27162.2047 311.5508 -49205.3424 -26987.6507 310.7819 218.1844 216.6403 311742.1076 4.2418 4.0239 PRESSURE: 43023000 -466.689 -313.968 -259.351 -313.968 -511.742 63.0003 -259.351 63.0003 171.266 GPRESSURE: 43023000 -379.084 -355.988 -215.991 -176.856 -519.813 -72.0694 -256.954 6.16996 115.762 PRESSAVG: 43023000 -53.4959 8.96936 34.8431 8.96936 -1.0856 -0.37376 34.8431 -0.37376 7.5887 GPRESSAVG: 43023000 -51.105 8.4732 37.1837 7.89735 0.938172 -0.595028 33.056 -0.077833 5.52309 TIMING: 43023000 CPU: 4678.74, 0.008449/step Wall: 4678.74, 0.008449/step, 16.3746 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43023000 1860.3959 10358.7100 6785.4508 75.5924 -67557.7582 -702.1396 0.0000 0.0000 21857.9180 -27321.8308 308.9330 -49179.7488 -27153.9314 310.8233 -269.0553 -261.0447 312338.7113 -15.6643 -14.8812 PRESSURE: 43023500 124.006 -134.181 -83.277 -134.181 107.068 -178.311 -83.277 -178.311 647.277 GPRESSURE: 43023500 184.859 -231.227 -67.7419 11.4294 118.313 -300.706 -20.7067 -160.97 629.276 PRESSAVG: 43023500 -10.4339 -27.3557 -27.8888 -27.3557 -22.4856 -38.6591 -27.8888 -38.6591 -2.35948 GPRESSAVG: 43023500 -11.4445 -27.0257 -28.4008 -27.2948 -24.7631 -36.0257 -27.4683 -37.3769 -3.73122 TIMING: 43023500 CPU: 4683.03, 0.0085734/step Wall: 4683.03, 0.0085734/step, 16.6145 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43023500 1846.8497 10245.0325 6822.7981 81.1415 -67442.3699 -544.9342 0.0000 0.0000 21828.4786 -27163.0037 308.5169 -48991.4823 -26996.8708 309.7839 292.7836 310.8160 312210.6374 -11.7597 -13.3129 LDB: ============= START OF LOAD BALANCING ============== 4688.42 LDB: ============== END OF LOAD BALANCING =============== 4688.42 LDB: =============== DONE WITH MIGRATION ================ 4688.42 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4688.76 LDB: Largest compute 155 load 0.039979 is 13.3% of average load 0.299801 LDB: Average compute 0.010226 is 3.4% of average load 0.299801 LDB: TIME 4688.77 LOAD: AVG 0.299801 MAX 0.325691 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4688.77 LOAD: AVG 0.299801 MAX 0.325691 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4688.77 LOAD: AVG 0.299801 MAX 0.315931 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4688.78 LDB: =============== DONE WITH MIGRATION ================ 4688.78 Info: useSync: 1 useProxySync: 0 PRESSURE: 43024000 -373.542 -202.558 52.4086 -202.558 73.8488 -30.9127 52.4086 -30.9127 252.52 GPRESSURE: 43024000 -534.481 -24.7884 -32.5733 -15.2962 268.186 5.02464 121.762 86.9042 266.559 PRESSAVG: 43024000 20.2153 -98.0791 1.49838 -98.0791 -3.96726 -23.4444 1.49838 -23.4444 -44.2407 GPRESSAVG: 43024000 20.7791 -99.2761 0.122955 -96.3531 -4.85 -24.0251 4.79907 -23.3157 -42.9926 TIMING: 43024000 CPU: 4687.32, 0.00857683/step Wall: 4687.32, 0.00857683/step, 16.62 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43024000 1918.1346 10331.3954 6817.3167 86.5140 -67550.7166 -563.3432 0.0000 0.0000 21904.6667 -27056.0324 309.5937 -48960.6992 -26879.9015 310.2215 -15.7243 0.0877 311241.5457 -9.3309 -9.0212 PRESSURE: 43024500 259.555 -99.8696 157.2 -99.8696 291.868 -54.9704 157.2 -54.9704 183.397 GPRESSURE: 43024500 329.529 -197.154 228.052 15.8545 211.445 -55.92 229.485 -201.878 253.886 PRESSAVG: 43024500 1.42252 -51.01 25.2016 -51.01 9.24738 -48.9901 25.2016 -48.9901 1.5279 GPRESSAVG: 43024500 3.19668 -51.5473 25.92 -50.5256 8.31019 -48.1699 22.549 -49.3674 2.50155 TIMING: 43024500 CPU: 4691.55, 0.00847371/step Wall: 4691.55, 0.00847371/step, 16.419 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43024500 1879.9495 10274.0366 6810.0420 93.5567 -67544.1612 -575.4605 0.0000 0.0000 22140.5028 -26921.5341 312.9270 -49062.0369 -26743.8235 311.3560 244.9400 264.9532 311437.0381 4.0659 4.6695 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 614.907 -122.219 -624.005 -122.219 35.7194 -12.0611 -624.005 -12.0611 -145.471 GPRESSURE: 43025000 701.793 97.1451 -762.436 -375.568 30.2988 89.0107 -733.67 -55.9286 -202.74 PRESSAVG: 43025000 8.7756 -25.4504 51.2947 -25.4504 10.0804 -12.056 51.2947 -12.056 -9.71218 GPRESSAVG: 43025000 8.61004 -22.9888 53.4032 -26.7097 9.2872 -13.1404 50.7517 -10.3476 -11.9319 TIMING: 43025000 CPU: 4695.81, 0.00850574/step Wall: 4695.81, 0.00850574/step, 16.4799 hours remaining, 3826.585938 MB of memory 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 1848.3453 10278.3478 6776.0403 82.4833 -67687.2262 -528.3178 0.0000 0.0000 21997.4292 -27232.8981 310.9048 -49230.3273 -27059.6258 312.0091 168.3853 176.4505 310331.0229 3.0479 1.9884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43025000 PRESSURE: 43025500 -85.7177 64.329 395.48 64.329 -69.4009 255.836 395.48 255.836 -287.195 GPRESSURE: 43025500 50.3056 260.579 414.085 236.964 -71.2746 128.607 413.386 60.9464 -324.443 PRESSAVG: 43025500 -12.4494 -0.912998 -28.655 -0.912998 46.0592 5.14037 -28.655 5.14037 -10.017 GPRESSAVG: 43025500 -12.2724 -3.13019 -27.773 -0.274163 44.6813 5.57913 -27.5443 5.51119 -11.1553 TIMING: 43025500 CPU: 4700.12, 0.00861966/step Wall: 4700.12, 0.00861967/step, 16.6994 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43025500 1818.2549 10451.9486 6798.4280 75.5917 -67709.6228 -445.0791 0.0000 0.0000 21798.7679 -27211.7108 308.0970 -49010.4787 -27049.1650 310.0776 -147.4379 -115.1372 311919.1159 7.8643 7.0845 LDB: ============= START OF LOAD BALANCING ============== 4702.09 LDB: ============== END OF LOAD BALANCING =============== 4702.09 LDB: =============== DONE WITH MIGRATION ================ 4702.09 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4702.43 LDB: Largest compute 87 load 0.038486 is 12.8% of average load 0.300395 LDB: Average compute 0.010211 is 3.4% of average load 0.300395 LDB: TIME 4702.43 LOAD: AVG 0.300395 MAX 0.321146 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4702.43 LOAD: AVG 0.300395 MAX 0.321146 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4702.43 LOAD: AVG 0.300395 MAX 0.31672 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4702.44 LDB: =============== DONE WITH MIGRATION ================ 4702.44 Info: useSync: 1 useProxySync: 0 PRESSURE: 43026000 -51.8624 291.518 294.372 291.518 48.5457 330.988 294.372 330.988 -461.8 GPRESSURE: 43026000 -215.312 327.521 308.569 407.876 191.348 473.716 175.76 352.826 -396.057 PRESSAVG: 43026000 47.4512 55.345 25.4483 55.345 -68.4114 -7.59799 25.4483 -7.59799 -2.32301 GPRESSAVG: 43026000 46.514 53.3733 25.6398 55.0472 -67.1334 -7.44966 24.6441 -7.5924 -2.3371 TIMING: 43026000 CPU: 4704.38, 0.00851645/step Wall: 4704.38, 0.00851645/step, 16.4983 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43026000 1853.2410 10257.2814 6804.8458 81.9500 -67412.4449 -774.4948 0.0000 0.0000 21786.9090 -27402.7124 307.9294 -49189.6214 -27236.7306 309.5913 -155.0389 -140.0070 312437.1873 -7.7611 -7.6522 PRESSURE: 43026500 -386.4 -11.4016 -50.5698 -11.4016 -413.703 -33.0696 -50.5698 -33.0696 28.0551 GPRESSURE: 43026500 -374.735 123.449 206.646 177.33 -306.865 -85.1007 59.7 -18.6067 -73.9168 PRESSAVG: 43026500 35.626 67.6702 3.25102 67.6702 -23.2571 32.2797 3.25102 32.2797 6.39954 GPRESSAVG: 43026500 36.3445 69.0752 4.10385 67.3521 -23.1985 31.4505 4.04014 30.3578 6.3509 TIMING: 43026500 CPU: 4708.68, 0.00860004/step Wall: 4708.68, 0.00860004/step, 16.659 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43026500 1860.4124 10302.9525 6740.6252 76.7603 -67910.1896 -539.5153 0.0000 0.0000 21891.9591 -27576.9955 309.4141 -49468.9546 -27396.3617 309.1890 -257.3493 -251.8390 311033.0448 6.2561 6.4990 PRESSURE: 43027000 55.6751 258.22 59.4498 258.22 -428.305 364.495 59.4498 364.495 -337.148 GPRESSURE: 43027000 8.00584 390.61 -116.836 64.6746 -412.725 302.237 -27.0952 269.21 -263.903 PRESSAVG: 43027000 -9.45758 54.5408 47.4936 54.5408 -23.271 5.06506 47.4936 5.06506 38.169 GPRESSAVG: 43027000 -9.69708 53.8817 44.9086 53.1409 -24.365 4.91423 47.4897 4.04075 39.8814 TIMING: 43027000 CPU: 4712.95, 0.00853899/step Wall: 4712.95, 0.00853899/step, 16.5395 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43027000 1889.2214 10354.9752 6734.8647 77.1181 -67799.5126 -599.1884 0.0000 0.0000 21845.2295 -27497.2922 308.7537 -49342.5217 -27323.4315 308.5282 -236.5926 -222.8739 310391.6130 1.8135 1.9398 LDB: ============= START OF LOAD BALANCING ============== 4715.77 LDB: ============== END OF LOAD BALANCING =============== 4715.77 LDB: =============== DONE WITH MIGRATION ================ 4715.77 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4716.11 LDB: Largest compute 1282 load 0.038736 is 12.8% of average load 0.301525 LDB: Average compute 0.010304 is 3.4% of average load 0.301525 LDB: TIME 4716.11 LOAD: AVG 0.301525 MAX 0.326892 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4716.12 LOAD: AVG 0.301525 MAX 0.326892 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4716.12 LOAD: AVG 0.301525 MAX 0.318025 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4716.12 LDB: =============== DONE WITH MIGRATION ================ 4716.12 Info: useSync: 1 useProxySync: 0 PRESSURE: 43027500 -190.789 50.1851 107.654 50.1851 -421.976 -130.448 107.654 -130.448 240.173 GPRESSURE: 43027500 -247.885 40.738 -7.67599 -39.4384 -288.37 -241.824 8.77078 9.6016 215.624 PRESSAVG: 43027500 30.4167 -7.96702 44.2061 -7.96702 -3.54663 -15.3303 44.2061 -15.3303 -36.4564 GPRESSAVG: 43027500 29.9783 -7.66628 44.1834 -8.4457 -4.52569 -15.221 43.4827 -11.9055 -36.1807 TIMING: 43027500 CPU: 4717.21, 0.00853623/step Wall: 4717.21, 0.00853623/step, 16.533 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43027500 1844.4392 10466.2432 6781.2707 88.9210 -67852.1388 -497.0885 0.0000 0.0000 22018.7781 -27149.5751 311.2065 -49168.3532 -26978.2359 310.1831 -124.1971 -106.8771 310790.4634 -3.1955 -3.5760 PRESSURE: 43028000 -130.622 -352.477 -124.518 -352.477 227.769 45.3904 -124.518 45.3904 -196.691 GPRESSURE: 43028000 -142.234 -529.195 -169.731 -249.898 101.529 68.3787 25.3384 131.842 -62.5841 PRESSAVG: 43028000 -3.55557 -28.244 15.0489 -28.244 -28.2938 -34.6216 15.0489 -34.6216 -20.5311 GPRESSAVG: 43028000 -4.88492 -27.1345 15.4058 -28.1712 -26.0521 -34.1596 14.3118 -36.0086 -20.6885 TIMING: 43028000 CPU: 4721.49, 0.00854951/step Wall: 4721.49, 0.00854951/step, 16.5576 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43028000 1851.9250 10413.3405 6799.3156 94.0192 -67567.2348 -692.8459 0.0000 0.0000 22050.4218 -27051.0586 311.6538 -49101.4805 -26872.5165 312.4226 -33.1812 -34.4298 310447.8979 -17.4601 -17.2085 PRESSURE: 43028500 55.751 52.4774 404.331 52.4774 -195.421 112.896 404.331 112.896 476.627 GPRESSURE: 43028500 37.2973 191.86 517.416 117.501 -130.127 119.159 479.579 28.4511 435.645 PRESSAVG: 43028500 -12.8425 -13.7146 31.0643 -13.7146 5.78014 -16.2129 31.0643 -16.2129 10.4862 GPRESSAVG: 43028500 -13.1963 -15.3916 32.0583 -15.619 9.09159 -15.2189 32.7218 -15.4873 9.47258 TIMING: 43028500 CPU: 4725.74, 0.00849691/step Wall: 4725.74, 0.00849691/step, 16.4545 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43028500 1874.9764 10445.0044 6830.7409 83.1733 -67687.4560 -625.1038 0.0000 0.0000 22013.1068 -27065.5581 311.1264 -49078.6649 -26891.4379 311.8168 112.3189 114.2718 311160.1609 1.1413 1.7893 LDB: ============= START OF LOAD BALANCING ============== 4729.41 LDB: ============== END OF LOAD BALANCING =============== 4729.41 LDB: =============== DONE WITH MIGRATION ================ 4729.41 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4729.75 LDB: Largest compute 98 load 0.040235 is 13.4% of average load 0.301088 LDB: Average compute 0.010218 is 3.4% of average load 0.301088 LDB: TIME 4729.75 LOAD: AVG 0.301088 MAX 0.327094 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4729.76 LOAD: AVG 0.301088 MAX 0.327094 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4729.76 LOAD: AVG 0.301088 MAX 0.317649 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4729.76 LDB: =============== DONE WITH MIGRATION ================ 4729.76 Info: useSync: 1 useProxySync: 0 PRESSURE: 43029000 51.8305 376.024 153.041 376.024 -18.187 -289.714 153.041 -289.714 43.7793 GPRESSURE: 43029000 24.6589 438.683 252.288 487.817 -13.3876 -257.448 134.951 97.386 132.761 PRESSAVG: 43029000 11.0702 39.4366 42.6634 39.4366 -28.0134 -55.6031 42.6634 -55.6031 8.78102 GPRESSAVG: 43029000 11.0259 40.6346 42.7676 38.7649 -28.2057 -54.7991 43.3566 -56.2748 9.23961 TIMING: 43029000 CPU: 4730, 0.00852914/step Wall: 4730, 0.00852914/step, 16.5157 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43029000 1871.9105 10487.6418 6838.1042 93.9227 -67869.3291 -480.0915 0.0000 0.0000 21849.5852 -27208.2561 308.8152 -49057.8413 -27033.0802 311.3178 25.8076 48.0106 312636.6046 -2.7207 -2.6467 PRESSURE: 43029500 -8.5946 -149.984 -96.8157 -149.984 92.2187 -31.602 -96.8157 -31.602 309.809 GPRESSURE: 43029500 14.1021 -212.465 -173.37 -219.917 -69.7286 -68.9414 -128.809 -36.6093 437.856 PRESSAVG: 43029500 6.62817 6.30932 48.0377 6.30932 -10.2155 5.59022 48.0377 5.59022 26.7834 GPRESSAVG: 43029500 5.7271 6.58576 49.1235 5.69696 -10.702 4.2571 47.2947 6.13423 28.2274 TIMING: 43029500 CPU: 4734.26, 0.00852555/step Wall: 4734.26, 0.00852555/step, 16.5076 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43029500 1861.4492 10310.2073 6850.0243 71.0068 -67386.7162 -740.1113 0.0000 0.0000 22040.2584 -26993.8816 311.5101 -49034.1399 -26830.4463 311.1238 131.1443 127.4097 310973.7873 7.7320 7.7508 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 701.241 -315.854 135.373 -315.854 -205.52 -345.671 135.373 -345.671 49.8231 GPRESSURE: 43030000 679.057 -477.755 65.4687 -193.599 -79.9454 -327.493 37.0964 -263.539 30.8959 PRESSAVG: 43030000 30.6102 -18.7283 -6.86963 -18.7283 19.1891 1.31679 -6.86963 1.31679 18.0838 GPRESSAVG: 43030000 30.2146 -19.1552 -9.78355 -18.3372 19.4958 2.92692 -6.41183 1.25639 18.1245 TIMING: 43030000 CPU: 4738.57, 0.00860851/step Wall: 4738.57, 0.00860851/step, 16.667 hours remaining, 3826.585938 MB of memory 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 1878.7264 10392.4274 6838.7683 88.4827 -67760.1674 -666.8601 0.0000 0.0000 21949.4792 -27279.1436 310.2271 -49228.6228 -27109.3879 310.4945 181.8479 210.0026 310315.2119 22.6277 22.6116 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43030000 LDB: ============= START OF LOAD BALANCING ============== 4743.12 LDB: ============== END OF LOAD BALANCING =============== 4743.12 LDB: =============== DONE WITH MIGRATION ================ 4743.12 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4743.47 LDB: Largest compute 167 load 0.041326 is 13.8% of average load 0.299714 LDB: Average compute 0.010220 is 3.4% of average load 0.299714 LDB: TIME 4743.47 LOAD: AVG 0.299714 MAX 0.328896 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4743.47 LOAD: AVG 0.299714 MAX 0.328896 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4743.47 LOAD: AVG 0.299714 MAX 0.316026 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4743.48 LDB: =============== DONE WITH MIGRATION ================ 4743.48 Info: useSync: 1 useProxySync: 0 PRESSURE: 43030500 559.322 31.8784 261.15 31.8784 -28.8242 -369.984 261.15 -369.984 519.648 GPRESSURE: 43030500 598.554 -172.173 301.401 113.345 -128.839 -472.06 423.73 -239.828 662.217 PRESSAVG: 43030500 -15.5688 29.8441 15.4071 29.8441 -25.4329 -3.09928 15.4071 -3.09928 29.781 GPRESSAVG: 43030500 -15.5698 29.6538 14.7051 30.0421 -25.0438 -6.28108 13.4247 1.52049 30.5387 TIMING: 43030500 CPU: 4742.87, 0.008604/step Wall: 4742.87, 0.008604/step, 16.6571 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43030500 1872.4669 10293.1708 6865.5480 90.7215 -67569.8557 -662.1786 0.0000 0.0000 21896.9262 -27213.2008 309.4843 -49110.1270 -27040.5796 309.5772 350.0486 377.3107 311394.2322 -3.7402 -3.3583 PRESSURE: 43031000 -19.5451 -28.3255 250.394 -28.3255 66.1291 400.12 250.394 400.12 -312.423 GPRESSURE: 43031000 -130.267 -101.791 158.481 166.201 36.6471 395.719 130.954 295.039 -231.831 PRESSAVG: 43031000 91.9661 -57.299 31.6225 -57.299 -59.5362 -43.4611 31.6225 -43.4611 2.94739 GPRESSAVG: 43031000 91.881 -56.4359 31.1636 -56.6838 -59.3823 -44.8693 34.149 -45.6048 3.11998 TIMING: 43031000 CPU: 4747.15, 0.00856014/step Wall: 4747.15, 0.00856014/step, 16.571 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43031000 1851.1739 10393.3704 6821.0210 92.2665 -67905.5431 -591.6275 0.0000 0.0000 21882.5939 -27456.7451 309.2818 -49339.3390 -27276.4959 310.5392 -88.6130 -108.4836 310924.7929 11.7924 11.8729 PRESSURE: 43031500 38.2613 517.299 182.864 517.299 -628.698 297.392 182.864 297.392 -259.671 GPRESSURE: 43031500 13.0278 356.065 19.5002 393.916 -606.242 347.096 24.9165 123.216 -205.626 PRESSAVG: 43031500 42.8616 35.4689 77.2489 35.4689 -66.2847 14.6916 77.2489 14.6916 -5.60905 GPRESSAVG: 43031500 42.8925 33.3876 79.538 34.8444 -63.3754 13.9549 75.6645 14.957 -5.90376 TIMING: 43031500 CPU: 4751.43, 0.00855596/step Wall: 4751.43, 0.00855596/step, 16.5617 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43031500 1881.3522 10364.6673 6851.7201 95.7559 -68003.6332 -575.0472 0.0000 0.0000 21911.6173 -27473.5676 309.6920 -49385.1849 -27304.8961 309.3014 -283.3692 -266.2800 310967.9653 -9.6774 -8.7956 LDB: ============= START OF LOAD BALANCING ============== 4756.82 LDB: ============== END OF LOAD BALANCING =============== 4756.82 LDB: =============== DONE WITH MIGRATION ================ 4756.82 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4757.17 LDB: Largest compute 1480 load 0.037476 is 12.4% of average load 0.302139 LDB: Average compute 0.010266 is 3.4% of average load 0.302139 LDB: TIME 4757.17 LOAD: AVG 0.302139 MAX 0.333591 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4757.17 LOAD: AVG 0.302139 MAX 0.333591 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4757.17 LOAD: AVG 0.302139 MAX 0.31865 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4757.18 LDB: =============== DONE WITH MIGRATION ================ 4757.18 Info: useSync: 1 useProxySync: 0 PRESSURE: 43032000 78.8326 252.323 -10.1483 252.323 513.356 336.14 -10.1483 336.14 -126.644 GPRESSURE: 43032000 -35.2083 234.232 159.18 215.261 558.647 518.132 87.5139 376.417 -24.0241 PRESSAVG: 43032000 -21.5778 1.97045 40.4601 1.97045 18.4949 62.5289 40.4601 62.5289 14.2477 GPRESSAVG: 43032000 -19.9815 1.15611 39.4693 2.8184 17.5191 62.7917 40.2349 63.2894 11.6133 TIMING: 43032000 CPU: 4755.72, 0.00857822/step Wall: 4755.72, 0.00857822/step, 16.6036 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43032000 1857.8377 10370.1611 6817.1793 83.4063 -67847.0994 -554.1548 0.0000 0.0000 21949.0471 -27323.6227 310.2210 -49272.6699 -27157.7617 310.0942 155.1817 166.4715 310592.0368 3.7216 3.0503 PRESSURE: 43032500 137.928 -160.204 -368.006 -160.204 -190.504 -159.286 -368.006 -159.286 -400.402 GPRESSURE: 43032500 118.719 -225.115 -365.128 -154.713 -112.881 32.6602 -459.522 -111.275 -435.585 PRESSAVG: 43032500 20.3478 18.3475 34.1273 18.3475 -35.0688 96.004 34.1273 96.004 -8.35762 GPRESSAVG: 43032500 21.1017 18.1679 32.7846 17.3023 -36.2409 96.0965 34.1391 95.2263 -9.25265 TIMING: 43032500 CPU: 4760, 0.00857155/step Wall: 4760, 0.00857155/step, 16.5895 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43032500 1919.8066 10435.1062 6836.7908 75.4155 -67901.8515 -427.6432 0.0000 0.0000 21962.2065 -27100.1689 310.4070 -49062.3755 -26921.4305 310.9118 -150.9929 -143.2489 311001.0647 -7.6929 -8.1306 PRESSURE: 43033000 367.62 230.944 -116.066 230.944 162.381 383.452 -116.066 383.452 423.126 GPRESSURE: 43033000 208.03 136.262 -333.979 404.012 300.483 299.261 75.2359 316.588 485.517 PRESSAVG: 43033000 51.9009 4.69392 4.53551 4.69392 -33.8635 -18.3226 4.53551 -18.3226 -2.95685 GPRESSAVG: 43033000 51.4712 5.43424 2.79424 6.16355 -33.5733 -18.8683 2.18558 -17.5657 -2.7915 TIMING: 43033000 CPU: 4764.3, 0.0085876/step Wall: 4764.3, 0.0085876/step, 16.6194 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43033000 1808.0839 10387.0082 6824.7386 80.1597 -67917.4883 -431.0831 0.0000 0.0000 22150.5853 -27097.9957 313.0695 -49248.5811 -26919.8285 311.6774 317.7092 331.3429 311643.3772 5.0268 5.0355 PRESSURE: 43033500 56.6093 34.6821 87.3003 34.6821 49.2727 -387.732 87.3003 -387.732 58.165 GPRESSURE: 43033500 -10.2603 -96.8898 78.8135 34.4517 106.278 -80.554 29.1976 -534.088 152.963 PRESSAVG: 43033500 16.6193 37.1421 6.75806 37.1421 21.6941 33.6024 6.75806 33.6024 36.9905 GPRESSAVG: 43033500 17.7182 41.4747 7.6132 34.4324 20.0788 33.2025 8.76342 34.4804 37.5594 TIMING: 43033500 CPU: 4768.55, 0.00850675/step Wall: 4768.55, 0.00850675/step, 16.4617 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43033500 1872.2999 10307.0898 6845.1390 75.3474 -67756.0276 -688.7511 0.0000 0.0000 21902.6375 -27442.2652 309.5650 -49344.9027 -27253.9183 310.8309 54.6823 82.9934 310879.5627 25.1013 25.1188 LDB: ============= START OF LOAD BALANCING ============== 4770.52 LDB: ============== END OF LOAD BALANCING =============== 4770.52 LDB: =============== DONE WITH MIGRATION ================ 4770.52 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4770.86 LDB: Largest compute 121 load 0.038990 is 13.0% of average load 0.300534 LDB: Average compute 0.010261 is 3.4% of average load 0.300534 LDB: TIME 4770.86 LOAD: AVG 0.300534 MAX 0.322452 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4770.87 LOAD: AVG 0.300534 MAX 0.322452 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4770.87 LOAD: AVG 0.300534 MAX 0.316698 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4770.87 LDB: =============== DONE WITH MIGRATION ================ 4770.87 Info: useSync: 1 useProxySync: 0 PRESSURE: 43034000 513.644 -78.6896 -394.629 -78.6896 609.653 41.8894 -394.629 41.8894 -303.716 GPRESSURE: 43034000 411.548 -215.902 -321.527 147.105 729.625 106.846 -441.994 67.4714 -334.045 PRESSAVG: 43034000 18.4162 49.5478 6.49248 49.5478 22.9127 -10.7779 6.49248 -10.7779 -24.4363 GPRESSAVG: 43034000 19.7705 47.9564 9.16744 49.6676 22.2047 -11.8183 7.14 -10.5399 -25.1311 TIMING: 43034000 CPU: 4772.82, 0.00854513/step Wall: 4772.82, 0.00854513/step, 16.5348 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43034000 1912.6704 10305.1284 6823.6427 91.5673 -68271.5047 -342.7955 0.0000 0.0000 21920.6701 -27560.6212 309.8199 -49481.2913 -27402.6427 308.4791 273.1936 269.0426 310587.5254 5.6309 5.6147 PRESSURE: 43034500 13.2689 623.746 292.82 623.746 96.8836 502.982 292.82 502.982 411.492 GPRESSURE: 43034500 -25.82 528.632 474.622 336.895 197.688 651.707 404.059 470.469 418.29 PRESSAVG: 43034500 -9.63977 -9.29559 67.2103 -9.29559 35.992 19.9622 67.2103 19.9622 31.1112 GPRESSAVG: 43034500 -10.6208 -9.40041 66.7507 -8.09942 35.7327 20.8408 67.3407 18.9956 29.1725 TIMING: 43034500 CPU: 4777.1, 0.00855304/step Wall: 4777.1, 0.00855304/step, 16.5489 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43034500 1857.5960 10338.3875 6827.7806 77.3489 -67883.5038 -568.9405 0.0000 0.0000 21839.9418 -27511.3895 308.6789 -49351.3313 -27339.0560 309.3707 173.8814 196.7193 310638.2199 19.1545 18.0948 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 -398.947 -367.6 -307.483 -367.6 486.496 262.821 -307.483 262.821 -398.231 GPRESSURE: 43035000 -378.29 -279.587 -121.996 -175.251 549.522 299.228 -279.175 403.416 -400.671 PRESSAVG: 43035000 -14.3025 -24.2873 64.6678 -24.2873 12.7075 72.1715 64.6678 72.1715 8.8892 GPRESSAVG: 43035000 -14.735 -23.1621 64.1506 -25.6556 12.9341 72.7407 64.4333 72.3578 9.83499 TIMING: 43035000 CPU: 4781.37, 0.00853326/step Wall: 4781.37, 0.00853326/step, 16.5095 hours remaining, 3826.585938 MB of memory 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 1868.3764 10433.0286 6948.6398 80.0808 -67740.7315 -607.4017 0.0000 0.0000 21994.3783 -27023.6292 310.8617 -49018.0075 -26854.4159 310.5093 -103.5609 -76.4799 310900.0493 2.4314 2.6780 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43035000 LDB: ============= START OF LOAD BALANCING ============== 4784.19 LDB: ============== END OF LOAD BALANCING =============== 4784.19 LDB: =============== DONE WITH MIGRATION ================ 4784.19 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4784.53 LDB: Largest compute 121 load 0.039963 is 13.3% of average load 0.299834 LDB: Average compute 0.010233 is 3.4% of average load 0.299834 LDB: TIME 4784.53 LOAD: AVG 0.299834 MAX 0.325091 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4784.53 LOAD: AVG 0.299834 MAX 0.325091 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4784.53 LOAD: AVG 0.299834 MAX 0.316295 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4784.54 LDB: =============== DONE WITH MIGRATION ================ 4784.54 Info: useSync: 1 useProxySync: 0 PRESSURE: 43035500 56.8879 197.379 -273.275 197.379 85.2951 240.132 -273.275 240.132 -818.617 GPRESSURE: 43035500 -75.2654 102.768 -171.789 417.158 191.631 274.09 -267.017 338.548 -712.782 PRESSAVG: 43035500 9.85403 26.0876 -6.11978 26.0876 -30.0248 78.5215 -6.11978 78.5215 10.3208 GPRESSAVG: 43035500 8.65756 25.239 -5.59214 26.0162 -27.2409 77.9319 -4.71358 78.1339 10.4258 TIMING: 43035500 CPU: 4785.61, 0.00849613/step Wall: 4785.61, 0.00849613/step, 16.4365 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43035500 1900.7912 10263.2195 6884.7476 78.1530 -67826.9341 -441.9900 0.0000 0.0000 21961.8024 -27180.2103 310.4013 -49142.0128 -27013.7469 310.9755 -225.4780 -198.8055 312251.3294 -3.2833 -2.7192 PRESSURE: 43036000 -576.928 -1.90731 -128.614 -1.90731 182.442 74.0584 -128.614 74.0584 -881.754 GPRESSURE: 43036000 -433.05 -17.6554 -221.66 28.0173 16.9941 77.3995 -406.889 122.138 -780.696 PRESSAVG: 43036000 -3.32245 -20.6998 -47.082 -20.6998 -10.0099 53.151 -47.082 53.151 -14.1461 GPRESSAVG: 43036000 -4.14508 -18.7563 -48.8617 -23.1984 -9.59233 50.926 -46.4027 53.2447 -14.0638 TIMING: 43036000 CPU: 4789.86, 0.00849657/step Wall: 4789.86, 0.00849657/step, 16.4361 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43036000 1857.3851 10281.6691 6825.9772 72.8034 -67734.2207 -573.6551 0.0000 0.0000 21959.3945 -27310.6466 310.3672 -49270.0411 -27135.6931 309.4656 -425.4133 -398.9174 311958.4288 -9.1595 -9.2671 PRESSURE: 43036500 268.806 -260.628 -111.591 -260.628 18.2571 37.2884 -111.591 37.2884 -704.47 GPRESSURE: 43036500 282.308 -93.5598 2.67661 -291.803 97.6352 -61.4062 -85.2285 27.6924 -747.866 PRESSAVG: 43036500 21.7229 -18.7271 50.3129 -18.7271 -2.75807 108.158 50.3129 108.158 10.3675 GPRESSAVG: 43036500 22.0157 -20.7257 49.0905 -16.5881 -3.94623 110.626 49.5618 109.723 9.14035 TIMING: 43036500 CPU: 4794.1, 0.00848177/step Wall: 4794.1, 0.00848177/step, 16.4063 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43036500 1839.6639 10295.5466 6922.0332 78.9568 -67705.9969 -566.5676 0.0000 0.0000 22083.8954 -27052.4686 312.1269 -49136.3639 -26879.6916 311.2433 -139.1354 -122.6410 311592.2773 9.7775 9.0699 LDB: ============= START OF LOAD BALANCING ============== 4797.78 LDB: ============== END OF LOAD BALANCING =============== 4797.78 LDB: =============== DONE WITH MIGRATION ================ 4797.78 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4798.12 LDB: Largest compute 1282 load 0.040186 is 13.4% of average load 0.299582 LDB: Average compute 0.010207 is 3.4% of average load 0.299582 LDB: TIME 4798.12 LOAD: AVG 0.299582 MAX 0.326692 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4798.12 LOAD: AVG 0.299582 MAX 0.326692 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4798.12 LOAD: AVG 0.299582 MAX 0.31601 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4798.13 LDB: =============== DONE WITH MIGRATION ================ 4798.13 Info: useSync: 1 useProxySync: 0 PRESSURE: 43037000 -262.443 -90.6628 404.405 -90.6628 -384.2 -30.7752 404.405 -30.7752 -386.207 GPRESSURE: 43037000 -175.53 -97.0035 316.178 -240.437 -217.477 -94.0591 467.157 118.565 -554.932 PRESSAVG: 43037000 -22.815 -55.915 33.8557 -55.915 17.5141 24.0126 33.8557 24.0126 20.5134 GPRESSAVG: 43037000 -24.8211 -55.617 34.4802 -57.2565 19.716 23.1907 32.7041 25.1188 19.6869 TIMING: 43037000 CPU: 4798.35, 0.00849812/step Wall: 4798.35, 0.00849812/step, 16.4368 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43037000 1801.4369 10269.1517 6814.3244 75.6215 -67386.4047 -830.0417 0.0000 0.0000 21978.6282 -27277.2838 310.6391 -49255.9119 -27099.5987 309.9212 -344.2837 -315.9796 312428.6668 5.0708 4.8606 PRESSURE: 43037500 625.523 -267.729 -107.677 -267.729 190.05 -95.1034 -107.677 -95.1034 -239.438 GPRESSURE: 43037500 591.774 -262.706 -203.479 -305.671 268.922 -18.8171 -18.8006 -3.63197 -228.077 PRESSAVG: 43037500 -3.0255 14.6539 -23.3973 14.6539 64.231 1.80743 -23.3973 1.80743 -18.5973 GPRESSAVG: 43037500 -1.03536 12.4616 -22.8895 14.3196 64.206 1.15648 -23.7588 1.07131 -18.5262 TIMING: 43037500 CPU: 4802.58, 0.00845211/step Wall: 4802.58, 0.00845211/step, 16.3466 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43037500 1860.9230 10422.3515 6847.3608 84.2775 -67685.8576 -551.1898 0.0000 0.0000 21963.1542 -27058.9804 310.4204 -49022.1346 -26889.6870 310.7106 192.0449 210.8729 311829.2208 14.2027 14.8815 PRESSURE: 43038000 -85.8609 -98.3692 348.98 -98.3692 46.4737 -135.039 348.98 -135.039 -259.459 GPRESSURE: 43038000 -135.258 -19.6166 424.733 -81.5849 38.7146 -47.2842 242.411 -167.507 -58.5477 PRESSAVG: 43038000 -22.639 12.1274 -34.266 12.1274 -18.5232 -31.2063 -34.266 -31.2063 -9.33653 GPRESSAVG: 43038000 -21.3256 14.374 -33.2773 10.8885 -18.298 -31.2724 -32.7996 -31.069 -8.33194 TIMING: 43038000 CPU: 4806.83, 0.00851082/step Wall: 4806.83, 0.00851082/step, 16.459 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43038000 1847.7474 10298.6844 6847.3364 72.8351 -67689.6298 -515.5275 0.0000 0.0000 21977.4598 -27161.0943 310.6226 -49138.5541 -26988.4582 311.0370 -99.6154 -51.6970 311754.1248 -16.8329 -15.9852 LDB: ============= START OF LOAD BALANCING ============== 4811.36 LDB: ============== END OF LOAD BALANCING =============== 4811.36 LDB: =============== DONE WITH MIGRATION ================ 4811.36 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4811.71 LDB: Largest compute 1282 load 0.039467 is 13.2% of average load 0.300104 LDB: Average compute 0.010230 is 3.4% of average load 0.300104 LDB: TIME 4811.71 LOAD: AVG 0.300104 MAX 0.332189 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4811.71 LOAD: AVG 0.300104 MAX 0.332189 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4811.72 LOAD: AVG 0.300104 MAX 0.316592 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4811.72 LDB: =============== DONE WITH MIGRATION ================ 4811.72 Info: useSync: 1 useProxySync: 0 PRESSURE: 43038500 380.203 175.824 -267.19 175.824 344.548 70.763 -267.19 70.763 -499.558 GPRESSURE: 43038500 351.986 136.176 -213.401 173.467 239.585 -16.4452 -398.662 121.185 -269.882 PRESSAVG: 43038500 -57.9764 -45.8735 -42.6652 -45.8735 27.6577 44.3708 -42.6652 44.3708 -21.2077 GPRESSAVG: 43038500 -57.3671 -48.3792 -41.5629 -45.2422 28.0674 42.7533 -45.6282 46.7117 -21.9385 TIMING: 43038500 CPU: 4811.11, 0.00855631/step Wall: 4811.11, 0.00855631/step, 16.5458 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43038500 1913.2190 10340.1494 6898.7158 81.2280 -67567.6768 -647.1698 0.0000 0.0000 21863.0678 -27118.4665 309.0058 -48981.5343 -26953.1692 310.2749 75.0642 107.2295 312469.6084 -17.1755 -17.0794 PRESSURE: 43039000 -106.236 310.011 136.292 310.011 114.957 -44.3958 136.292 -44.3958 -214.692 GPRESSURE: 43039000 -50.6884 256.076 227.035 104.494 45.5314 44.0335 147.484 -202.424 -119.04 PRESSAVG: 43039000 58.8294 7.69837 -31.2371 7.69837 -55.0981 0.139687 -31.2371 0.139687 -18.614 GPRESSAVG: 43039000 56.3048 8.5678 -30.0827 6.78211 -56.0183 0.342801 -32.9169 -1.78051 -18.2663 TIMING: 43039000 CPU: 4815.35, 0.00846635/step Wall: 4815.35, 0.00846635/step, 16.3706 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43039000 1917.1870 10398.1675 6831.7801 96.3758 -67919.7906 -442.4287 0.0000 0.0000 21895.2929 -27223.4160 309.4612 -49118.7089 -27051.6649 310.0443 -68.6572 -41.3989 312669.7670 -4.9609 -5.9933 PRESSURE: 43039500 256.665 -144.704 113.264 -144.704 -179.507 159.003 113.264 159.003 -283.862 GPRESSURE: 43039500 385.788 -238.037 120.524 -147.062 -296.005 160.591 130.777 28.0954 -240.785 PRESSAVG: 43039500 74.6283 -15.7535 -23.5411 -15.7535 -117.276 -48.9584 -23.5411 -48.9584 -1.37324 GPRESSAVG: 43039500 75.3109 -13.7548 -24.4813 -16.5177 -119.283 -47.6954 -25.0263 -44.693 -2.35735 TIMING: 43039500 CPU: 4819.56, 0.00843162/step Wall: 4819.56, 0.00843162/step, 16.3023 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43039500 1895.1601 10422.6428 6870.3782 77.1779 -67915.2846 -425.5739 0.0000 0.0000 21872.8855 -27202.6139 309.1445 -49075.4994 -27021.2795 310.4174 -68.9014 -50.3341 312000.9638 -14.6736 -15.4430 LDB: ============= START OF LOAD BALANCING ============== 4824.92 LDB: ============== END OF LOAD BALANCING =============== 4824.92 LDB: =============== DONE WITH MIGRATION ================ 4824.92 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4825.26 LDB: Largest compute 140 load 0.040698 is 13.5% of average load 0.301532 LDB: Average compute 0.010254 is 3.4% of average load 0.301532 LDB: TIME 4825.26 LOAD: AVG 0.301532 MAX 0.324083 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4825.27 LOAD: AVG 0.301532 MAX 0.324083 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4825.27 LOAD: AVG 0.301532 MAX 0.317911 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4825.27 LDB: =============== DONE WITH MIGRATION ================ 4825.28 Info: useSync: 1 useProxySync: 0 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 200.173 237.69 -57.8462 237.69 -94.1617 -24.8483 -57.8462 -24.8483 174.133 GPRESSURE: 43040000 265.052 95.0126 116.184 251.215 -149.85 -16.7417 -44.0303 -123.253 243.666 PRESSAVG: 43040000 -41.7079 5.05768 52.9273 5.05768 31.9384 -28.1155 52.9273 -28.1155 40.9571 GPRESSAVG: 43040000 -40.4422 3.14411 54.107 5.28147 30.9249 -29.0876 53.9387 -28.8731 38.497 TIMING: 43040000 CPU: 4823.83, 0.0085386/step Wall: 4823.83, 0.0085386/step, 16.508 hours remaining, 3826.585938 MB of memory 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 1900.4894 10282.8102 6838.9608 83.7233 -67611.5560 -605.1221 0.0000 0.0000 21938.4124 -27172.2820 310.0707 -49110.6943 -26994.8480 311.2984 93.3813 119.6229 311763.1738 10.3959 9.6599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43040000 PRESSURE: 43040500 354.2 -388.56 -1.73259 -388.56 -52.3829 340.156 -1.73259 340.156 -94.1661 GPRESSURE: 43040500 378.944 -420.887 -53.5023 -622.208 -76.1437 225.732 115.962 109.966 -18.4833 PRESSAVG: 43040500 29.3891 -20.2949 9.48867 -20.2949 -26.1033 -39.233 9.48867 -39.233 12.5991 GPRESSAVG: 43040500 28.7902 -20.5822 9.76943 -19.8935 -23.8952 -41.0868 8.23262 -38.5913 10.9806 TIMING: 43040500 CPU: 4828.13, 0.00858994/step Wall: 4828.13, 0.00858994/step, 16.606 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43040500 1865.5577 10235.8071 6820.1507 81.3276 -67874.1685 -389.8895 0.0000 0.0000 22007.4066 -27253.8084 311.0458 -49261.2150 -27079.0060 309.9617 69.2170 94.7723 311608.5566 5.2950 5.2919 PRESSURE: 43041000 -476.165 -202.717 195.021 -202.717 -268.805 7.4994 195.021 7.4994 32.1807 GPRESSURE: 43041000 -516.327 36.9131 233.533 -249.2 -109.545 4.11472 10.5525 -129.916 -75.8661 PRESSAVG: 43041000 -23.6305 -12.6838 24.1491 -12.6838 81.3675 -4.12641 24.1491 -4.12641 11.8099 GPRESSAVG: 43041000 -25.2231 -13.2926 23.3495 -13.5747 79.5723 -2.42974 22.7903 -4.79784 11.7588 TIMING: 43041000 CPU: 4832.43, 0.00861385/step Wall: 4832.43, 0.00861385/step, 16.6511 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43041000 1862.3218 10271.5433 6896.4456 88.2118 -67674.0684 -672.3403 0.0000 0.0000 21923.1369 -27304.7493 309.8548 -49227.8862 -27135.8650 310.5075 -237.5965 -233.9129 311957.5487 23.1823 22.0360 PRESSURE: 43041500 -521.082 -64.2875 -203.916 -64.2875 -660.917 56.6312 -203.916 56.6312 -477.327 GPRESSURE: 43041500 -463.6 87.1911 -82.0293 -22.2845 -604.824 -90.0181 -156.263 134.563 -500.849 PRESSAVG: 43041500 37.235 47.1891 16.3908 47.1891 -91.4489 -32.0537 16.3908 -32.0537 -8.92084 GPRESSAVG: 43041500 35.1743 46.2387 16.3675 44.7735 -91.8129 -33.6833 17.345 -30.4734 -8.321 TIMING: 43041500 CPU: 4836.74, 0.00861676/step Wall: 4836.74, 0.00861676/step, 16.6555 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43041500 1870.2229 10305.0308 6802.3007 77.9116 -67853.7512 -621.4617 0.0000 0.0000 22162.0607 -27257.6862 313.2316 -49419.7468 -27078.9278 309.8985 -553.1089 -523.0912 311854.5875 -21.0449 -21.6532 LDB: ============= START OF LOAD BALANCING ============== 4838.71 LDB: ============== END OF LOAD BALANCING =============== 4838.71 LDB: =============== DONE WITH MIGRATION ================ 4838.71 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4839.06 LDB: Largest compute 1282 load 0.041966 is 14.0% of average load 0.300247 LDB: Average compute 0.010246 is 3.4% of average load 0.300247 LDB: TIME 4839.06 LOAD: AVG 0.300247 MAX 0.32661 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4839.06 LOAD: AVG 0.300247 MAX 0.32661 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4839.07 LOAD: AVG 0.300247 MAX 0.31668 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4839.07 LDB: =============== DONE WITH MIGRATION ================ 4839.07 Info: useSync: 1 useProxySync: 0 PRESSURE: 43042000 -36.1279 -228.161 96.7208 -228.161 206.793 473.838 96.7208 473.838 -411.419 GPRESSURE: 43042000 -46.8684 -324.02 46.9244 -87.5928 123.332 366.195 81.3053 278.416 -238.799 PRESSAVG: 43042000 4.41746 85.2491 10.3993 85.2491 38.3132 13.0235 10.3993 13.0235 5.6623 GPRESSAVG: 43042000 5.69969 83.7537 11.9152 85.205 35.6604 14.9786 11.2802 13.1366 4.95697 TIMING: 43042000 CPU: 4841.04, 0.00860042/step Wall: 4841.04, 0.00860042/step, 16.6227 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43042000 1908.3954 10358.9833 6831.2211 83.5454 -68013.6571 -509.3636 0.0000 0.0000 21980.2483 -27360.6272 310.6620 -49340.8754 -27186.9401 310.5516 -80.2513 -54.1118 311457.0857 16.1310 15.4390 PRESSURE: 43042500 -353.578 186.868 213.137 186.868 178.045 266.66 213.137 266.66 497.303 GPRESSURE: 43042500 -170.976 234.63 72.6877 111.008 136.433 315.278 271.478 325.266 404.831 PRESSAVG: 43042500 31.4018 -9.00968 35.2688 -9.00968 43.7904 43.6102 35.2688 43.6102 31.1025 GPRESSAVG: 43042500 27.9773 -8.93872 33.3586 -11.0573 44.2336 44.3571 38.7189 42.436 30.3264 TIMING: 43042500 CPU: 4845.34, 0.00860074/step Wall: 4845.34, 0.00860074/step, 16.6221 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43042500 1841.4980 10306.7420 6838.8857 78.7939 -67709.1571 -559.0051 0.0000 0.0000 21857.7808 -27344.4618 308.9311 -49202.2426 -27177.9316 309.4059 107.2567 123.4295 311581.0860 35.4316 34.1791 PRESSURE: 43043000 -329.876 116.005 -105.966 116.005 -133.112 131.615 -105.966 131.615 381.666 GPRESSURE: 43043000 -222.1 142.582 -60.9115 126.666 -67.0627 189.236 13.2748 164.572 296.778 PRESSAVG: 43043000 -38.102 34.9908 31.3599 34.9908 -65.6759 10.643 31.3599 10.643 -5.503 GPRESSAVG: 43043000 -38.1463 35.1288 32.1457 37.7793 -64.865 10.7478 31.0874 12.018 -6.29184 TIMING: 43043000 CPU: 4849.67, 0.00865185/step Wall: 4849.67, 0.00865185/step, 16.7197 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43043000 1853.5320 10273.9892 6896.8997 87.8770 -67642.7398 -687.6911 0.0000 0.0000 21799.2851 -27418.8478 308.1043 -49218.1329 -27254.1381 309.4652 -27.1073 2.5382 311542.6458 -36.4270 -36.4344 LDB: ============= START OF LOAD BALANCING ============== 4852.49 LDB: ============== END OF LOAD BALANCING =============== 4852.49 LDB: =============== DONE WITH MIGRATION ================ 4852.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4852.84 LDB: Largest compute 2989 load 0.038263 is 12.7% of average load 0.300324 LDB: Average compute 0.010246 is 3.4% of average load 0.300324 LDB: TIME 4852.84 LOAD: AVG 0.300324 MAX 0.325311 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4852.85 LOAD: AVG 0.300324 MAX 0.325311 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4852.85 LOAD: AVG 0.300324 MAX 0.316828 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4852.85 LDB: =============== DONE WITH MIGRATION ================ 4852.86 Info: useSync: 1 useProxySync: 0 PRESSURE: 43043500 -371.401 37.9711 127.612 37.9711 298.923 -217.265 127.612 -217.265 -225.421 GPRESSURE: 43043500 -344.866 -60.0913 4.97402 202.536 233.518 -193.803 101.581 -373.621 -126.252 PRESSAVG: 43043500 50.0377 -11.9513 52.9426 -11.9513 -6.15808 70.2086 52.9426 70.2086 46.078 GPRESSAVG: 43043500 49.522 -11.0954 53.9547 -11.4151 -6.61013 69.8173 52.4134 71.0612 47.2912 TIMING: 43043500 CPU: 4853.95, 0.00856757/step Wall: 4853.95, 0.00856757/step, 16.5556 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43043500 1846.8005 10268.4096 6835.5585 84.1420 -67902.4028 -580.0329 0.0000 0.0000 21895.9262 -27551.5989 309.4702 -49447.5250 -27376.3569 308.7485 -99.2995 -79.2002 310986.9474 29.9859 30.0677 PRESSURE: 43044000 151.578 3.0203 79.261 3.0203 -571.95 206.799 79.261 206.799 240.398 GPRESSURE: 43044000 57.1082 234.758 72.1066 5.89374 -582.792 -16.9393 27.932 199.773 364.376 PRESSAVG: 43044000 38.271 23.3703 -12.5857 23.3703 -95.4455 52.2514 -12.5857 52.2514 -28.7758 GPRESSAVG: 43044000 39.9004 23.2079 -12.5798 21.3357 -94.495 51.7104 -12.3737 52.4209 -29.5957 TIMING: 43044000 CPU: 4858.19, 0.00847946/step Wall: 4858.19, 0.00847946/step, 16.3842 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43044000 1845.7613 10389.9541 6849.1054 90.8995 -67875.1353 -589.2610 0.0000 0.0000 21925.9029 -27362.7730 309.8939 -49288.6759 -27187.8370 308.2951 -59.9914 -53.7691 310854.5069 -28.6501 -28.0634 PRESSURE: 43044500 73.5646 -78.2913 -7.19084 -78.2913 -62.6588 132.334 -7.19084 132.334 333.003 GPRESSURE: 43044500 -91.8218 -140.993 42.3464 -13.4079 34.7293 145.769 185.043 141.875 430.279 PRESSAVG: 43044500 18.4095 19.2349 -11.9407 19.2349 29.0518 43.5683 -11.9407 43.5683 -3.31746 GPRESSAVG: 43044500 20.0696 20.2293 -11.4359 19.6975 28.879 44.1314 -12.0583 44.7102 -3.36078 TIMING: 43044500 CPU: 4862.46, 0.00854242/step Wall: 4862.46, 0.00854243/step, 16.5047 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43044500 1876.7529 10409.3142 6835.8721 91.1231 -68138.9029 -294.8106 0.0000 0.0000 22114.0815 -27106.5697 312.5535 -49220.6512 -26940.9814 310.1599 114.6363 124.3954 311665.8431 14.7146 15.1959 LDB: ============= START OF LOAD BALANCING ============== 4866.14 LDB: ============== END OF LOAD BALANCING =============== 4866.14 LDB: =============== DONE WITH MIGRATION ================ 4866.14 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4866.48 LDB: Largest compute 121 load 0.040056 is 13.3% of average load 0.300461 LDB: Average compute 0.010239 is 3.4% of average load 0.300461 LDB: TIME 4866.49 LOAD: AVG 0.300461 MAX 0.327937 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4866.49 LOAD: AVG 0.300461 MAX 0.327937 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4866.49 LOAD: AVG 0.300461 MAX 0.316783 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4866.49 LDB: =============== DONE WITH MIGRATION ================ 4866.49 Info: useSync: 1 useProxySync: 0 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 121.753 143.078 56.4675 143.078 74.4166 -225.495 56.4675 -225.495 675.093 GPRESSURE: 43045000 184.867 64.3819 37.0171 155.466 57.4053 -295.637 267.172 -30.413 690.046 PRESSAVG: 43045000 23.7978 26.15 21.1077 26.15 -58.053 61.0958 21.1077 61.0958 -30.7121 GPRESSAVG: 43045000 20.5957 25.9753 21.0274 26.0141 -56.9982 59.574 20.1823 61.7351 -28.1231 TIMING: 43045000 CPU: 4866.75, 0.00857305/step Wall: 4866.75, 0.00857305/step, 16.5627 hours remaining, 3826.585938 MB of memory 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 1804.4760 10321.2380 6826.5906 87.5493 -68188.6868 -261.9875 0.0000 0.0000 21938.3423 -27472.4781 310.0697 -49410.8204 -27298.8907 310.0377 290.4209 310.7728 311158.4545 -21.6558 -21.5085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43045000 PRESSURE: 43045500 -346.646 -68.1905 -98.4203 -68.1905 345.906 561.886 -98.4203 561.886 47.6333 GPRESSURE: 43045500 -85.7876 -34.1095 -205.878 -84.1081 223.557 714.503 -95.5062 337.59 -3.01911 PRESSAVG: 43045500 84.7355 48.4294 -3.34114 48.4294 -80.2777 51.4196 -3.34114 51.4196 -28.7856 GPRESSAVG: 43045500 85.7821 47.8054 -3.72008 45.829 -81.5119 51.7362 -2.36915 49.5144 -29.8925 TIMING: 43045500 CPU: 4871.04, 0.00858203/step Wall: 4871.04, 0.00858203/step, 16.5788 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43045500 1854.4606 10372.4321 6912.8761 91.2107 -67576.6493 -582.3728 0.0000 0.0000 21958.5877 -26969.4548 310.3558 -48928.0425 -26800.5891 310.6921 15.6310 44.9169 311481.1459 -8.1093 -8.5408 PRESSURE: 43046000 -284.281 172.139 -289.059 172.139 -388.289 30.983 -289.059 30.983 71.9615 GPRESSURE: 43046000 -81.658 411.667 -332.329 207.299 -483.67 179.645 -100.165 -77.3336 -5.24942 PRESSAVG: 43046000 8.49449 -43.8707 27.5462 -43.8707 -6.63823 23.032 27.5462 23.032 -7.24386 GPRESSAVG: 43046000 8.94265 -43.3338 27.106 -41.1487 -5.87731 23.0846 28.1506 26.0483 -7.57515 TIMING: 43046000 CPU: 4875.3, 0.00852163/step Wall: 4875.3, 0.00852163/step, 16.4609 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43046000 1880.8445 10355.9446 6861.4373 85.0775 -67915.6876 -511.5705 0.0000 0.0000 21908.9656 -27334.9886 309.6545 -49243.9542 -27162.6033 310.6737 -200.2029 -190.1923 310457.9998 -1.7959 -1.5033 LDB: ============= START OF LOAD BALANCING ============== 4879.82 LDB: ============== END OF LOAD BALANCING =============== 4879.82 LDB: =============== DONE WITH MIGRATION ================ 4879.82 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4880.16 LDB: Largest compute 2961 load 0.040311 is 13.4% of average load 0.300162 LDB: Average compute 0.010230 is 3.4% of average load 0.300162 LDB: TIME 4880.16 LOAD: AVG 0.300162 MAX 0.324877 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4880.17 LOAD: AVG 0.300162 MAX 0.324877 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4880.17 LOAD: AVG 0.300162 MAX 0.316581 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4880.17 LDB: =============== DONE WITH MIGRATION ================ 4880.18 Info: useSync: 1 useProxySync: 0 PRESSURE: 43046500 -526.526 -370.142 -128.981 -370.142 -978.393 239.404 -128.981 239.404 -270.95 GPRESSURE: 43046500 -459.392 -157.781 -71.6425 -158.742 -991.117 221.195 -55.4839 238.679 -271.887 PRESSAVG: 43046500 -0.245034 -42.9141 43.3703 -42.9141 -110.183 -14.9002 43.3703 -14.9002 13.7245 GPRESSAVG: 43046500 0.277081 -42.3486 42.6436 -42.9962 -111.407 -14.2738 43.371 -14.1253 14.23 TIMING: 43046500 CPU: 4879.56, 0.00852261/step Wall: 4879.56, 0.00852261/step, 16.4617 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43046500 1843.5844 10427.8595 6880.5530 87.5345 -67618.1750 -837.0083 0.0000 0.0000 21973.5887 -27242.0633 310.5678 -49215.6519 -27059.6101 310.1176 -591.9565 -574.1322 311733.9187 -32.2345 -32.3000 PRESSURE: 43047000 -210.143 -78.5548 137.384 -78.5548 -297.61 -233.992 137.384 -233.992 -684.548 GPRESSURE: 43047000 -324.473 -64.1101 224.862 -266.474 -219.877 -41.6672 194.545 -261.107 -686.471 PRESSAVG: 43047000 7.88001 -13.3508 -7.79379 -13.3508 -41.7861 -6.17556 -7.79379 -6.17556 15.4076 GPRESSAVG: 43047000 6.58985 -12.4695 -8.78955 -15.1001 -41.9419 -7.29632 -7.80895 -3.58736 16.1789 TIMING: 43047000 CPU: 4883.81, 0.00849335/step Wall: 4883.81, 0.00849335/step, 16.404 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43047000 1917.1018 10346.2419 6851.8932 79.7677 -68028.0704 -455.4020 0.0000 0.0000 21894.0507 -27394.4173 309.4437 -49288.4680 -27218.2460 310.5566 -397.4335 -410.2738 311238.4663 -6.1661 -6.3911 PRESSURE: 43047500 -528.059 -46.7154 595.409 -46.7154 459.162 -106.046 595.409 -106.046 -641.644 GPRESSURE: 43047500 -531.485 204.402 541.09 26.5591 382.066 -212.931 534.22 81.5442 -523.174 PRESSAVG: 43047500 7.50087 29.4649 4.22242 29.4649 25.1425 12.1949 4.22242 12.1949 -18.4202 GPRESSAVG: 43047500 8.98148 28.7112 4.09035 29.191 26.9732 12.4607 5.03032 12.0397 -16.6823 TIMING: 43047500 CPU: 4888.07, 0.00852696/step Wall: 4888.07, 0.00852696/step, 16.4677 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43047500 1890.7667 10240.5348 6918.3187 83.0135 -67538.0033 -764.7417 0.0000 0.0000 21811.7673 -27358.3439 308.2807 -49170.1112 -27185.0691 309.9410 -236.8468 -224.1976 311820.4057 4.7411 6.4241 LDB: ============= START OF LOAD BALANCING ============== 4893.48 LDB: ============== END OF LOAD BALANCING =============== 4893.48 LDB: =============== DONE WITH MIGRATION ================ 4893.49 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4893.83 LDB: Largest compute 121 load 0.042459 is 14.1% of average load 0.300484 LDB: Average compute 0.010280 is 3.4% of average load 0.300484 LDB: TIME 4893.83 LOAD: AVG 0.300484 MAX 0.336006 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4893.83 LOAD: AVG 0.300484 MAX 0.336006 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4893.84 LOAD: AVG 0.300484 MAX 0.316773 PROXIES: TOTAL 1107 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4893.84 LDB: =============== DONE WITH MIGRATION ================ 4893.84 Info: useSync: 1 useProxySync: 0 PRESSURE: 43048000 231.227 -126.428 254.164 -126.428 -214.357 -213.516 254.164 -213.516 137.851 GPRESSURE: 43048000 118.324 -230.586 223.249 -129.595 -97.5095 -206.945 302.82 -179.034 156.33 PRESSAVG: 43048000 -0.760582 18.2999 -2.06618 18.2999 -17.4695 -12.1635 -2.06618 -12.1635 -30.0768 GPRESSAVG: 43048000 -1.45597 16.2508 -2.74987 18.5627 -16.3774 -12.033 0.493851 -13.8225 -29.552 TIMING: 43048000 CPU: 4892.38, 0.00862221/step Wall: 4892.38, 0.00862221/step, 16.6504 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43048000 1868.6612 10237.9585 6858.2334 78.3317 -67931.8960 -547.9803 0.0000 0.0000 21903.2334 -27533.4583 309.5735 -49436.6917 -27362.6448 308.9561 51.5735 59.0480 311124.2545 -16.1023 -15.7951 PRESSURE: 43048500 35.7596 -3.18283 462.687 -3.18283 174.397 -100.104 462.687 -100.104 -691.056 GPRESSURE: 43048500 -124.788 37.7811 420.923 38.2414 224.987 -14.895 510.561 93.0967 -605.245 PRESSAVG: 43048500 8.84947 43.4448 -6.12287 43.4448 -28.4873 7.01277 -6.12287 7.01277 -1.03188 GPRESSAVG: 43048500 8.71503 44.413 -4.99117 43.2715 -27.0477 8.9912 -7.84118 10.0001 -1.60804 TIMING: 43048500 CPU: 4896.65, 0.00852704/step Wall: 4896.65, 0.00852704/step, 16.4655 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43048500 1907.4404 10400.4011 6915.3940 77.0791 -67619.5089 -729.1866 0.0000 0.0000 21985.9547 -27062.4263 310.7426 -49048.3810 -26894.5441 309.9653 -160.3000 -168.3486 311995.4229 -6.8899 -6.6469 PRESSURE: 43049000 109.961 167.238 -57.166 167.238 962.488 -155.415 -57.166 -155.415 344.152 GPRESSURE: 43049000 12.3129 132.701 52.7428 205.706 930.026 -180.587 -10.7861 -356.393 459.438 PRESSAVG: 43049000 9.56302 15.4689 52.3363 15.4689 -18.9327 17.6767 52.3363 17.6767 -18.4234 GPRESSAVG: 43049000 9.7519 18.2768 52.2109 15.0017 -21.033 16.8882 51.6371 17.8683 -16.6429 TIMING: 43049000 CPU: 4900.93, 0.00857291/step Wall: 4900.93, 0.00857291/step, 16.5529 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43049000 1896.4196 10391.4087 6877.6676 80.6313 -67679.1701 -597.6130 0.0000 0.0000 21919.9231 -27110.7328 309.8094 -49030.6559 -26939.8741 310.9652 472.2004 467.2591 310355.1372 -9.2644 -9.3080 PRESSURE: 43049500 23.105 -325.561 166.166 -325.561 -135.911 -195.221 166.166 -195.221 -458.122 GPRESSURE: 43049500 78.2608 -283.853 98.1786 -347.866 -126.785 -219.536 29.7382 -282.161 -467.779 PRESSAVG: 43049500 54.4989 -48.5157 49.8837 -48.5157 -17.3924 -51.0508 49.8837 -51.0508 13.2168 GPRESSAVG: 43049500 54.7451 -49.6318 48.7731 -50.0827 -18.52 -50.7008 50.6416 -49.6711 11.8029 TIMING: 43049500 CPU: 4905.21, 0.00855304/step Wall: 4905.21, 0.00855303/step, 16.5133 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43049500 1847.8632 10281.9666 6924.7709 85.4861 -68091.2412 -476.3597 0.0000 0.0000 22096.3384 -27331.1756 312.3028 -49427.5140 -27145.1852 310.5466 -190.3094 -172.1009 310048.3857 16.7744 16.0093 LDB: ============= START OF LOAD BALANCING ============== 4907.18 LDB: ============== END OF LOAD BALANCING =============== 4907.18 LDB: =============== DONE WITH MIGRATION ================ 4907.18 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4907.53 LDB: Largest compute 156 load 0.041134 is 13.6% of average load 0.301427 LDB: Average compute 0.010291 is 3.4% of average load 0.301427 LDB: TIME 4907.53 LOAD: AVG 0.301427 MAX 0.334881 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4907.53 LOAD: AVG 0.301427 MAX 0.334881 PROXIES: TOTAL 1107 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4907.54 LOAD: AVG 0.301427 MAX 0.317851 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4907.54 LDB: =============== DONE WITH MIGRATION ================ 4907.54 Info: useSync: 1 useProxySync: 0 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 454.1 -182.667 -181.336 -182.667 211.869 -155.961 -181.336 -155.961 -645.312 GPRESSURE: 43050000 328.135 -304.997 -200.856 -189.71 115.224 -238.035 -112.837 -166.624 -376.614 PRESSAVG: 43050000 18.634 -56.3405 -5.28547 -56.3405 1.67211 -55.9937 -5.28547 -55.9937 -20.66 GPRESSAVG: 43050000 19.2501 -57.6691 -6.34074 -57.0748 0.807472 -55.5963 -5.63029 -55.045 -24.516 TIMING: 43050000 CPU: 4909.51, 0.00860492/step Wall: 4909.51, 0.00860493/step, 16.6123 hours remaining, 3826.585938 MB of memory 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 1930.3006 10451.0130 6895.3305 73.5292 -67816.0633 -563.7620 0.0000 0.0000 21810.1917 -27219.4602 308.2584 -49029.6519 -27051.7748 310.7989 6.8856 22.2482 310252.3349 -0.1180 -1.4862 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43050000 PRESSURE: 43050500 242.179 -239.925 -326.501 -239.925 -90.2948 72.3896 -326.501 72.3896 -167.128 GPRESSURE: 43050500 434.614 -337.53 -338.02 -41.42 -73.5733 182.135 -105.205 23.088 -249.949 PRESSAVG: 43050500 -16.1706 -69.4269 -5.04712 -69.4269 -6.94989 -69.4181 -5.04712 -69.4181 -31.2431 GPRESSAVG: 43050500 -15.3883 -69.3154 -4.14965 -67.7353 -6.34045 -68.3808 -2.94779 -69.5625 -29.7841 TIMING: 43050500 CPU: 4913.76, 0.00850079/step Wall: 4913.76, 0.00850079/step, 16.4101 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43050500 1850.5177 10374.1526 6875.1884 82.5398 -67720.0686 -750.8518 0.0000 0.0000 21853.8050 -27434.7168 308.8749 -49288.5218 -27267.3219 310.2424 -5.0813 37.0306 309793.6072 -18.1212 -17.1709 PRESSURE: 43051000 116.666 243.633 7.07103 243.633 86.7236 51.6573 7.07103 51.6573 -277.092 GPRESSURE: 43051000 225.299 318.106 33.4994 64.3726 123.848 125.437 -4.23416 -11.7493 -382.925 PRESSAVG: 43051000 -0.193032 -72.2689 -24.6509 -72.2689 34.229 -6.21732 -24.6509 -6.21732 -11.88 GPRESSAVG: 43051000 -2.64486 -72.225 -25.2938 -72.18 33.874 -8.41234 -23.9003 -6.51313 -11.9882 TIMING: 43051000 CPU: 4918.04, 0.00855786/step Wall: 4918.04, 0.00855786/step, 16.519 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43051000 1860.9380 10543.5939 6846.0328 77.8894 -67570.3134 -704.3205 0.0000 0.0000 21888.5966 -27057.5832 309.3666 -48946.1798 -26885.6958 309.9988 -24.5676 -11.2594 311617.8593 7.3853 6.4137 LDB: ============= START OF LOAD BALANCING ============== 4920.88 LDB: ============== END OF LOAD BALANCING =============== 4920.88 LDB: =============== DONE WITH MIGRATION ================ 4920.88 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4921.22 LDB: Largest compute 121 load 0.042674 is 14.2% of average load 0.300820 LDB: Average compute 0.010251 is 3.4% of average load 0.300820 LDB: TIME 4921.22 LOAD: AVG 0.30082 MAX 0.328946 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4921.23 LOAD: AVG 0.30082 MAX 0.328946 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4921.23 LOAD: AVG 0.30082 MAX 0.317253 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4921.23 LDB: =============== DONE WITH MIGRATION ================ 4921.23 Info: useSync: 1 useProxySync: 0 PRESSURE: 43051500 316.524 42.2886 -0.716332 42.2886 -85.6222 97.276 -0.716332 97.276 -56.5941 GPRESSURE: 43051500 354.999 109.355 -49.4052 26.4605 -87.9436 59.7524 122.823 -26.5431 -8.99562 PRESSAVG: 43051500 -5.48489 -87.5375 -52.8806 -87.5375 -4.88706 -36.7506 -52.8806 -36.7506 26.2683 GPRESSAVG: 43051500 -8.09915 -87.8758 -51.1708 -89.7182 -4.94044 -36.6545 -53.5929 -37.3087 26.4053 TIMING: 43051500 CPU: 4922.33, 0.00858448/step Wall: 4922.33, 0.00858448/step, 16.5692 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43051500 1851.9684 10284.4374 6843.8249 86.7802 -67829.5863 -634.4777 0.0000 0.0000 21941.6468 -27455.4063 310.1164 -49397.0531 -27281.4214 309.9447 58.1027 86.0198 310367.9404 5.2988 4.4552 PRESSURE: 43052000 -142.7 -274.708 48.7574 -274.708 -52.8974 -287.829 48.7574 -287.829 -14.1581 GPRESSURE: 43052000 -129.786 -160.001 307.464 -228.577 63.1098 -290.292 113.747 -251.853 -63.5907 PRESSAVG: 43052000 -21.8427 -39.37 14.6148 -39.37 -7.05929 -72.7839 14.6148 -72.7839 -2.69262 GPRESSAVG: 43052000 -22.4809 -38.8767 13.2149 -36.866 -6.5198 -72.4444 15.5051 -74.042 -3.82065 TIMING: 43052000 CPU: 4926.59, 0.00850665/step Wall: 4926.59, 0.00850664/step, 16.4178 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43052000 1848.9109 10336.2354 6928.8283 85.0096 -67576.8421 -701.0659 0.0000 0.0000 22033.3087 -27045.6151 311.4119 -49078.9238 -26876.2977 309.8164 -69.9186 -43.4221 311933.7375 -10.5315 -10.9404 PRESSURE: 43052500 -709.306 -103.429 137.224 -103.429 -135.197 124.014 137.224 124.014 258.837 GPRESSURE: 43052500 -724.09 -171.349 196.726 -78.6467 -52.2343 249.287 54.1394 120.713 197.302 PRESSAVG: 43052500 -8.73858 -47.1842 -37.9042 -47.1842 11.3552 16.4707 -37.9042 16.4707 -26.954 GPRESSAVG: 43052500 -7.99432 -47.9573 -38.7944 -48.1436 11.7786 18.0878 -38.9101 19.413 -27.8885 TIMING: 43052500 CPU: 4930.83, 0.00849035/step Wall: 4930.83, 0.00849035/step, 16.3852 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43052500 1954.1899 10283.6283 6889.6541 78.9459 -68071.5591 -511.8958 0.0000 0.0000 22031.7154 -27345.3213 311.3894 -49377.0367 -27168.4536 310.4740 -195.2219 -193.0072 310600.0596 -8.1125 -8.0348 LDB: ============= START OF LOAD BALANCING ============== 4934.51 LDB: ============== END OF LOAD BALANCING =============== 4934.51 LDB: =============== DONE WITH MIGRATION ================ 4934.51 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4934.86 LDB: Largest compute 1282 load 0.039511 is 13.1% of average load 0.300596 LDB: Average compute 0.010262 is 3.4% of average load 0.300596 LDB: TIME 4934.86 LOAD: AVG 0.300596 MAX 0.325216 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4934.86 LOAD: AVG 0.300596 MAX 0.325216 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4934.86 LOAD: AVG 0.300596 MAX 0.31704 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4934.87 LDB: =============== DONE WITH MIGRATION ================ 4934.87 Info: useSync: 1 useProxySync: 0 PRESSURE: 43053000 76.7856 -19.2073 -227.215 -19.2073 -514.133 175.365 -227.215 175.365 81.478 GPRESSURE: 43053000 130.55 17.233 -405.157 -226.161 -472.495 302.191 -350.805 -64.9726 46.0035 PRESSAVG: 43053000 -20.4208 -79.4486 -19.5806 -79.4486 -27.0115 -11.6037 -19.5806 -11.6037 -4.81156 GPRESSAVG: 43053000 -19.073 -80.5366 -18.8667 -81.9056 -28.6418 -12.576 -19.35 -12.7973 -4.54837 TIMING: 43053000 CPU: 4935.11, 0.00855758/step Wall: 4935.11, 0.00855758/step, 16.5138 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43053000 1849.8202 10502.4640 6857.7821 87.1348 -68082.6484 -521.9906 0.0000 0.0000 21959.4502 -27347.9877 310.3680 -49307.4379 -27178.8055 309.9803 -118.6232 -98.6474 311679.3079 -17.4146 -17.4211 PRESSURE: 43053500 -363.189 215.256 -18.8958 215.256 306.549 -302.958 -18.8958 -302.958 -210.151 GPRESSURE: 43053500 -261.744 -173.511 6.16693 61.6431 223.864 -335.95 95.8251 17.9999 -200.093 PRESSAVG: 43053500 40.3584 -37.8881 -58.0449 -37.8881 -65.1236 -44.3375 -58.0449 -44.3375 5.41338 GPRESSAVG: 43053500 40.2148 -39.817 -58.7843 -36.6657 -65.0925 -43.6211 -59.3818 -45.6746 5.18995 TIMING: 43053500 CPU: 4939.36, 0.00849156/step Wall: 4939.36, 0.00849156/step, 16.3852 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43053500 1846.2064 10340.9219 6911.6364 94.8227 -67953.6956 -523.2968 0.0000 0.0000 21936.3545 -27347.0506 310.0416 -49283.4051 -27172.3620 310.6390 -88.9300 -79.3247 311452.4261 -6.4506 -6.5626 PRESSURE: 43054000 -66.4967 87.1877 229.684 87.1877 590.013 272.919 229.684 272.919 -63.9797 GPRESSURE: 43054000 -85.0411 274.595 383.375 112.803 586.907 124.855 387.757 248.498 36.0804 PRESSAVG: 43054000 11.6543 -36.1583 -60.3821 -36.1583 10.4844 -31.7362 -60.3821 -31.7362 28.7916 GPRESSAVG: 43054000 12.3586 -36.3778 -62.3139 -34.3584 10.9612 -31.1782 -59.7582 -31.3693 29.6244 TIMING: 43054000 CPU: 4943.62, 0.00853687/step Wall: 4943.62, 0.00853687/step, 16.4714 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43054000 1890.2289 10161.9577 6864.2502 89.2942 -68059.0282 -583.7712 0.0000 0.0000 22081.9091 -27555.1594 312.0988 -49637.0685 -27389.2287 309.7205 153.1787 179.3154 310411.5718 16.9767 17.6481 LDB: ============= START OF LOAD BALANCING ============== 4948.19 LDB: ============== END OF LOAD BALANCING =============== 4948.19 LDB: =============== DONE WITH MIGRATION ================ 4948.19 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4948.53 LDB: Largest compute 2989 load 0.041143 is 13.7% of average load 0.299628 LDB: Average compute 0.010278 is 3.4% of average load 0.299628 LDB: TIME 4948.53 LOAD: AVG 0.299628 MAX 0.323751 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4948.53 LOAD: AVG 0.299628 MAX 0.323751 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4948.54 LOAD: AVG 0.299628 MAX 0.315819 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4948.54 LDB: =============== DONE WITH MIGRATION ================ 4948.54 Info: useSync: 1 useProxySync: 0 PRESSURE: 43054500 -264.237 -331.079 -57.6773 -331.079 23.8115 -181.856 -57.6773 -181.856 -478.423 GPRESSURE: 43054500 -400.546 -375.847 -71.0178 -328.12 261.504 -131.218 -166.874 -148.555 -413.963 PRESSAVG: 43054500 10.2372 -18.2293 -30.1375 -18.2293 73.1693 52.7111 -30.1375 52.7111 38.6987 GPRESSAVG: 43054500 8.85355 -17.6575 -30.7389 -21.5389 70.4874 53.1358 -31.9998 53.117 39.7788 TIMING: 43054500 CPU: 4947.94, 0.008639/step Wall: 4947.94, 0.008639/step, 16.6673 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43054500 1830.1279 10391.8626 6864.3379 83.9399 -67672.3120 -743.3989 0.0000 0.0000 21952.3204 -27293.1221 310.2672 -49245.4426 -27131.9277 309.4367 -239.6163 -184.3354 310214.2325 40.7017 39.7066 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 -411.347 10.2103 -76.8461 10.2103 -96.6411 -132.316 -76.8461 -132.316 -244.674 GPRESSURE: 43055000 -396.536 -43.285 -128.963 -68.1405 108.917 -202.707 18.7452 -16.3202 -400.292 PRESSAVG: 43055000 40.9388 2.88322 -71.1817 2.88322 43.354 37.923 -71.1817 37.923 -3.5777 GPRESSAVG: 43055000 41.0352 1.32202 -71.521 5.96477 43.2633 36.85 -71.7057 36.4951 -3.86942 TIMING: 43055000 CPU: 4952.21, 0.00853662/step Wall: 4952.21, 0.00853662/step, 16.4686 hours remaining, 3826.585938 MB of memory 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 1776.4945 10207.7462 6873.2092 80.9683 -67665.5824 -645.0280 0.0000 0.0000 21966.8891 -27405.3030 310.4732 -49372.1922 -27235.1511 309.0854 -250.8872 -229.3038 311447.1529 26.9050 26.8097 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43055000 PRESSURE: 43055500 -496.821 -87.7006 -229.369 -87.7006 147.228 -362.835 -229.369 -362.835 266.491 GPRESSURE: 43055500 -253.521 -179.86 -192.912 -114.355 51.5611 -365.413 -209.481 -254.825 121.997 PRESSAVG: 43055500 -11.2123 -49.0477 -33.8989 -49.0477 13.2294 -20.9519 -33.8989 -20.9519 24.33 GPRESSAVG: 43055500 -10.9694 -47.4185 -34.9512 -51.0322 13.684 -21.0167 -33.1798 -20.7908 24.2236 TIMING: 43055500 CPU: 4956.47, 0.00850506/step Wall: 4956.47, 0.00850506/step, 16.4065 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43055500 1883.4392 10412.3413 6871.0138 97.9106 -67790.2573 -661.1343 0.0000 0.0000 21931.6688 -27255.0179 309.9754 -49186.6867 -27078.2776 309.2835 -27.7006 -26.6545 309588.2430 8.7824 8.9794 LDB: ============= START OF LOAD BALANCING ============== 4961.84 LDB: ============== END OF LOAD BALANCING =============== 4961.84 LDB: =============== DONE WITH MIGRATION ================ 4961.84 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4962.18 LDB: Largest compute 2989 load 0.038502 is 12.8% of average load 0.301504 LDB: Average compute 0.010309 is 3.4% of average load 0.301504 LDB: TIME 4962.18 LOAD: AVG 0.301504 MAX 0.330712 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4962.18 LOAD: AVG 0.301504 MAX 0.330712 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4962.18 LOAD: AVG 0.301504 MAX 0.318084 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4962.19 LDB: =============== DONE WITH MIGRATION ================ 4962.19 Info: useSync: 1 useProxySync: 0 PRESSURE: 43056000 -518.544 349.388 139.771 349.388 -106.852 -230.88 139.771 -230.88 -567.709 GPRESSURE: 43056000 -563.845 348.801 381.309 275.117 -178.191 -338.987 96.1522 -265.612 -454.914 PRESSAVG: 43056000 51.7021 -3.92878 -100.071 -3.92878 -49.7485 -55.5349 -100.071 -55.5349 -23.9667 GPRESSAVG: 43056000 51.3475 -4.97543 -100.548 -4.22644 -50.6228 -55.5581 -98.5988 -56.0029 -22.7206 TIMING: 43056000 CPU: 4960.73, 0.00852552/step Wall: 4960.73, 0.00852552/step, 16.4448 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43056000 1861.2938 10335.8979 6876.3919 81.2064 -67524.7688 -840.4726 0.0000 0.0000 21864.4338 -27346.0175 309.0251 -49210.4512 -27177.0127 309.8898 -397.7015 -398.9831 310022.2499 -7.3377 -7.3320 PRESSURE: 43056500 -275.843 -84.3835 -87.0383 -84.3835 307.901 337.378 -87.0383 337.378 -374.077 GPRESSURE: 43056500 -261.993 -32.9388 -145.549 -98.2465 241.726 406.732 -210.346 271.917 -286.335 PRESSAVG: 43056500 -66.6285 30.0763 2.69326 30.0763 -1.96839 -20.7456 2.69326 -20.7456 -18.0142 GPRESSAVG: 43056500 -66.8656 31.462 3.87724 29.0788 -0.797102 -22.7531 1.138 -20.0708 -17.0422 TIMING: 43056500 CPU: 4964.97, 0.00848127/step Wall: 4964.97, 0.00848127/step, 16.3583 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43056500 1914.7891 10259.2234 6881.2324 80.2357 -67822.1176 -558.6076 0.0000 0.0000 21866.4064 -27378.8382 309.0530 -49245.2446 -27198.9257 309.0809 -114.0063 -102.2007 311873.0714 -28.8704 -28.2350 PRESSURE: 43057000 -128.181 -22.3773 -253.565 -22.3773 121.008 -317.005 -253.565 -317.005 -479.096 GPRESSURE: 43057000 -114.71 -93.8683 -209.855 -15.1999 -19.8961 -168.924 -313.748 -197.544 -342.256 PRESSAVG: 43057000 -103.117 -21.7939 14.4178 -21.7939 71.4362 -41.5138 14.4178 -41.5138 -4.66111 GPRESSAVG: 43057000 -102.624 -24.7595 14.6788 -23.533 72.4303 -43.3455 12.3166 -41.1363 -5.55868 TIMING: 43057000 CPU: 4969.24, 0.00854824/step Wall: 4969.24, 0.00854824/step, 16.4862 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43057000 1845.4254 10335.6384 6835.6566 90.6531 -67797.1343 -711.1592 0.0000 0.0000 21866.1846 -27534.7354 309.0498 -49400.9200 -27357.3418 309.5635 -162.0894 -158.9541 310394.5112 -12.1141 -11.9174 PRESSURE: 43057500 -312.677 -94.4173 -365.432 -94.4173 -546.334 -249.424 -365.432 -249.424 -252.04 GPRESSURE: 43057500 -303.427 -124.856 -402.895 -118.054 -447.065 -214.602 -111.107 -124.125 -338.562 PRESSAVG: 43057500 2.45006 -12.5651 -15.4193 -12.5651 -4.37482 -16.6081 -15.4193 -16.6081 26.0932 GPRESSAVG: 43057500 1.74454 -11.6247 -13.6098 -12.0601 -5.6597 -16.4445 -13.2852 -14.7209 25.5336 TIMING: 43057500 CPU: 4973.5, 0.00850936/step Wall: 4973.5, 0.00850936/step, 16.4101 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43057500 1843.7066 10344.6083 6810.9068 88.5601 -67561.4510 -736.3923 0.0000 0.0000 21912.3362 -27297.7251 309.7021 -49210.0614 -27126.3421 309.5290 -370.3503 -363.0182 310180.9449 8.0561 7.2061 LDB: ============= START OF LOAD BALANCING ============== 4975.47 LDB: ============== END OF LOAD BALANCING =============== 4975.47 LDB: =============== DONE WITH MIGRATION ================ 4975.47 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4975.81 LDB: Largest compute 121 load 0.040041 is 13.3% of average load 0.300783 LDB: Average compute 0.010297 is 3.4% of average load 0.300783 LDB: TIME 4975.81 LOAD: AVG 0.300783 MAX 0.324894 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4975.82 LOAD: AVG 0.300783 MAX 0.324894 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4975.82 LOAD: AVG 0.300783 MAX 0.317117 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4975.82 LDB: =============== DONE WITH MIGRATION ================ 4975.82 Info: useSync: 1 useProxySync: 0 PRESSURE: 43058000 289.316 121.587 -514.155 121.587 315.286 -436.044 -514.155 -436.044 403.936 GPRESSURE: 43058000 281.824 200.976 -386.066 -84.9332 354.545 -411.218 -517.162 -192.849 442.968 PRESSAVG: 43058000 10.1121 25.4281 -42.2738 25.4281 29.0394 -4.27535 -42.2738 -4.27535 2.36677 GPRESSAVG: 43058000 10.7255 27.7206 -42.6102 24.29 28.584 -3.98715 -45.473 -5.2314 0.338885 TIMING: 43058000 CPU: 4977.76, 0.00852621/step Wall: 4977.76, 0.00852621/step, 16.4414 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43058000 1861.4579 10320.5534 6827.9553 85.2299 -67971.4961 -646.8022 0.0000 0.0000 21875.6495 -27647.4523 309.1836 -49523.1018 -27480.6247 309.5160 336.1793 359.7792 309524.7993 13.8395 13.2161 PRESSURE: 43058500 -84.7861 -187.032 -20.0207 -187.032 -34.065 498.991 -20.0207 498.991 377.389 GPRESSURE: 43058500 -36.6557 -290.696 36.2787 -359.471 -123.488 53.1784 -94.9257 337.728 505.361 PRESSAVG: 43058500 25.4627 -20.3263 6.82124 -20.3263 4.74118 1.74723 6.82124 1.74723 11.6138 GPRESSAVG: 43058500 23.8683 -21.957 6.14505 -19.5568 5.88988 2.33021 8.38862 1.25414 10.1138 TIMING: 43058500 CPU: 4982.05, 0.00858365/step Wall: 4982.05, 0.00858364/step, 16.5509 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43058500 1892.0523 10335.6091 6792.4849 86.8300 -67414.3287 -1006.4368 0.0000 0.0000 21868.7520 -27445.0372 309.0861 -49313.7892 -27279.8713 309.1127 86.1794 115.0722 310307.8584 13.9392 13.2907 PRESSURE: 43059000 678.976 31.5436 -271.911 31.5436 6.71301 337.141 -271.911 337.141 -275.126 GPRESSURE: 43059000 591.299 -29.9111 -167.471 51.2062 1.34827 226.435 -277.025 40.3924 -175.488 PRESSAVG: 43059000 43.1633 -107.644 -68.502 -107.644 -14.898 -5.47171 -68.502 -5.47171 -4.46585 GPRESSAVG: 43059000 44.878 -108.536 -66.9864 -107.154 -18.1209 -3.89627 -68.9878 -4.67043 -2.9127 TIMING: 43059000 CPU: 4986.29, 0.00847405/step Wall: 4986.29, 0.00847405/step, 16.3384 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43059000 1846.9938 10314.8693 6768.1470 75.6551 -67894.4085 -515.6825 0.0000 0.0000 22121.2205 -27283.2054 312.6544 -49404.4259 -27107.7484 310.2707 136.8542 139.0531 311557.4196 7.9332 7.9481 LDB: ============= START OF LOAD BALANCING ============== 4989.1 LDB: ============== END OF LOAD BALANCING =============== 4989.1 LDB: =============== DONE WITH MIGRATION ================ 4989.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4989.44 LDB: Largest compute 121 load 0.038450 is 12.8% of average load 0.300345 LDB: Average compute 0.010239 is 3.4% of average load 0.300345 LDB: TIME 4989.44 LOAD: AVG 0.300345 MAX 0.325448 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 4989.44 LOAD: AVG 0.300345 MAX 0.325448 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 4989.44 LOAD: AVG 0.300345 MAX 0.316834 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 4989.45 LDB: =============== DONE WITH MIGRATION ================ 4989.45 Info: useSync: 1 useProxySync: 0 PRESSURE: 43059500 599.827 152.054 -94.4053 152.054 589.398 22.7705 -94.4053 22.7705 205.656 GPRESSURE: 43059500 602.44 -25.7451 -72.4741 175.07 535.255 76.9857 -118.463 -63.4776 355.977 PRESSAVG: 43059500 -13.6092 -95.0542 5.26889 -95.0542 21.1849 -28.8637 5.26889 -28.8636 -5.43816 GPRESSAVG: 43059500 -13.4589 -95.9175 4.87911 -94.4621 22.3716 -30.6489 5.57167 -27.9139 -4.64856 TIMING: 43059500 CPU: 4990.51, 0.00844328/step Wall: 4990.51, 0.00844328/step, 16.2779 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43059500 1822.7030 10284.5670 6813.1791 84.2460 -67928.7150 -553.4477 0.0000 0.0000 22139.3111 -27338.1566 312.9101 -49477.4677 -27154.5847 309.3900 464.9602 497.8904 310942.5725 0.7125 1.4214 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 450.369 239.744 -216.255 239.744 146.378 371.101 -216.255 371.101 350.332 GPRESSURE: 43060000 492.538 140.953 -330.687 236.142 161.22 216.048 -97.8273 310.679 334.376 PRESSAVG: 43060000 44.1538 -7.06651 -10.9142 -7.06651 -27.8821 8.2562 -10.9142 8.2562 20.1667 GPRESSAVG: 43060000 43.2391 -6.57554 -12.1583 -7.87502 -26.9806 8.08876 -10.1378 7.77214 20.9396 TIMING: 43060000 CPU: 4994.75, 0.00847516/step Wall: 4994.75, 0.00847516/step, 16.3382 hours remaining, 3826.585938 MB of memory 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 1878.0261 10271.7888 6830.1990 80.5565 -67898.3297 -558.2750 0.0000 0.0000 22003.6408 -27392.3934 310.9926 -49396.0342 -27211.7521 310.3052 315.6927 329.3779 312711.7904 12.1461 12.3994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43060000 PRESSURE: 43060500 -0.606546 31.4307 -173.944 31.4307 263.821 92.0518 -173.944 92.0518 -145.666 GPRESSURE: 43060500 192.714 -111.542 -218.885 29.3422 219.378 -245.053 -174.406 59.6912 -224.811 PRESSAVG: 43060500 17.6278 16.2005 -66.7736 16.2005 -28.9677 30.3583 -66.7736 30.3583 4.51606 GPRESSAVG: 43060500 17.9482 14.5962 -66.2407 18.3582 -26.5208 29.5531 -66.4011 29.549 3.04604 TIMING: 43060500 CPU: 4998.99, 0.00848017/step Wall: 4998.99, 0.00848017/step, 16.3467 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43060500 1823.3483 10296.6986 6893.2119 97.2175 -67952.9622 -606.1647 0.0000 0.0000 22033.1099 -27415.5407 311.4091 -49448.6506 -27245.1316 309.2405 39.1828 62.4273 309942.0818 -2.2746 -1.8422 LDB: ============= START OF LOAD BALANCING ============== 5002.66 LDB: ============== END OF LOAD BALANCING =============== 5002.66 LDB: =============== DONE WITH MIGRATION ================ 5002.66 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5003.01 LDB: Largest compute 156 load 0.039093 is 13.0% of average load 0.300484 LDB: Average compute 0.010252 is 3.4% of average load 0.300484 LDB: TIME 5003.01 LOAD: AVG 0.300484 MAX 0.327852 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 5003.01 LOAD: AVG 0.300484 MAX 0.327852 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 5003.02 LOAD: AVG 0.300484 MAX 0.316613 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 5003.02 LDB: =============== DONE WITH MIGRATION ================ 5003.02 Info: useSync: 1 useProxySync: 0 PRESSURE: 43061000 -492.186 -341.895 281.587 -341.895 -441.727 -198.309 281.587 -198.309 198.204 GPRESSURE: 43061000 -339.757 -423.814 164.945 -377.014 -598.067 -133.266 228.756 -353.626 317.448 PRESSAVG: 43061000 98.2662 -25.4911 17.495 -25.4911 -57.971 -27.5979 17.495 -27.5979 -9.82985 GPRESSAVG: 43061000 99.0124 -23.5084 18.1454 -27.0839 -58.2412 -28.6164 18.5976 -27.9891 -8.76884 TIMING: 43061000 CPU: 5003.26, 0.00854545/step Wall: 5003.26, 0.00854545/step, 16.4714 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43061000 1845.3499 10293.8829 6867.1369 83.6832 -67678.9026 -676.4088 0.0000 0.0000 21932.2305 -27333.0280 309.9833 -49265.2585 -27169.0380 310.2099 -245.2364 -206.7920 312001.4030 10.1551 10.6675 PRESSURE: 43061500 465.216 -103.09 -196.533 -103.09 391.786 -250.441 -196.533 -250.441 309.555 GPRESSURE: 43061500 544.314 32.3334 -126.488 -36.0166 345.729 -229.578 -314.059 -30.1875 409.935 PRESSAVG: 43061500 16.218 -18.4506 -7.43708 -18.4506 -24.8263 -31.5158 -7.43708 -31.5158 2.70056 GPRESSAVG: 43061500 16.8017 -19.7039 -5.68508 -17.284 -24.4406 -31.7828 -9.72997 -31.3667 4.33825 TIMING: 43061500 CPU: 5007.5, 0.00848336/step Wall: 5007.5, 0.00848336/step, 16.3505 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43061500 1801.3525 10218.2850 6775.0382 96.2056 -67801.1104 -500.2171 0.0000 0.0000 21951.1592 -27459.2869 310.2508 -49410.4461 -27283.3609 309.0590 388.8526 433.3260 310340.5684 -1.9692 -1.1002 PRESSURE: 43062000 313.41 -169.008 -11.2528 -169.008 101.104 -480.369 -11.2528 -480.369 -108.901 GPRESSURE: 43062000 182.737 -310.418 42.5576 -287.728 208.386 -403.507 50.142 -176.692 -83.5244 PRESSAVG: 43062000 -32.4161 -26.6167 -22.9417 -26.6167 9.99084 35.8331 -22.9417 35.8331 -6.45063 GPRESSAVG: 43062000 -31.5497 -26.8521 -22.3189 -30.2731 10.5271 37.9238 -21.5412 35.0555 -8.33694 TIMING: 43062000 CPU: 5011.72, 0.00842829/step Wall: 5011.72, 0.00842829/step, 16.2432 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43062000 1852.4832 10371.8864 6803.2634 75.8592 -67626.7905 -624.8116 0.0000 0.0000 21949.5177 -27198.5924 310.2276 -49148.1100 -27030.1073 310.0093 101.8708 102.5329 311408.3253 -9.6253 -9.7865 LDB: ============= START OF LOAD BALANCING ============== 5016.24 LDB: ============== END OF LOAD BALANCING =============== 5016.24 LDB: =============== DONE WITH MIGRATION ================ 5016.24 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5016.58 LDB: Largest compute 2989 load 0.042349 is 14.1% of average load 0.300071 LDB: Average compute 0.010227 is 3.4% of average load 0.300071 LDB: TIME 5016.58 LOAD: AVG 0.300071 MAX 0.329022 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 5016.58 LOAD: AVG 0.300071 MAX 0.329022 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 5016.59 LOAD: AVG 0.300071 MAX 0.316474 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 5016.59 LDB: =============== DONE WITH MIGRATION ================ 5016.59 Info: useSync: 1 useProxySync: 0 PRESSURE: 43062500 169.227 98.0137 -91.7515 98.0137 197.528 127.703 -91.7515 127.703 484.558 GPRESSURE: 43062500 213.847 289.945 -100.566 252.148 228.482 23.5578 -120.372 267.157 455.793 PRESSAVG: 43062500 -72.8374 6.16972 -49.9165 6.16972 84.2625 -56.2833 -49.9165 -56.2833 2.75978 GPRESSAVG: 43062500 -70.4832 7.53828 -49.7726 8.13466 85.2309 -58.5718 -49.6843 -54.9842 3.35932 TIMING: 43062500 CPU: 5015.98, 0.00852647/step Wall: 5015.98, 0.00852647/step, 16.4312 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43062500 1864.9592 10335.6272 6828.1042 87.6183 -67651.3798 -636.5249 0.0000 0.0000 21991.8658 -27179.7300 310.8262 -49171.5958 -27018.4162 310.3452 283.7710 299.3741 311202.5284 4.7283 6.0357 PRESSURE: 43063000 -74.1607 172.695 -74.8025 172.695 -265.992 215.755 -74.8025 215.755 -35.5925 GPRESSURE: 43063000 25.227 -0.478644 -40.1396 26.0236 -352.724 267.001 -203.024 145.61 -35.7625 PRESSAVG: 43063000 -39.4729 -34.2111 49.764 -34.2111 13.1198 -11.1986 49.764 -11.1986 -5.6348 GPRESSAVG: 43063000 -40.369 -33.0246 49.4572 -33.0897 9.34109 -10.4006 48.1745 -9.83242 -3.87449 TIMING: 43063000 CPU: 5020.22, 0.00846941/step Wall: 5020.22, 0.00846941/step, 16.3201 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43063000 1822.5908 10338.3586 6839.1493 80.5867 -67542.6649 -636.6445 0.0000 0.0000 21870.3975 -27228.2265 309.1094 -49098.6239 -27058.9027 310.5849 -125.2486 -121.0865 312252.5463 -10.6627 -11.6341 PRESSURE: 43063500 -662.305 127.374 -111.908 127.374 56.8258 -444.642 -111.908 -444.642 -120.729 GPRESSURE: 43063500 -606.879 86.1616 -131.694 236.515 37.2939 -354.565 -290.364 -485.168 -80.6502 PRESSAVG: 43063500 -18.6321 -81.9079 27.5522 -81.9079 -40.3281 -66.9711 27.5522 -66.9711 -15.2937 GPRESSAVG: 43063500 -20.2756 -79.9395 26.2804 -82.1733 -42.4631 -68.1443 27.5148 -65.4149 -14.5318 TIMING: 43063500 CPU: 5024.45, 0.00847146/step Wall: 5024.45, 0.00847146/step, 16.3229 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43063500 1881.0755 10355.8769 6891.5780 78.6506 -67675.1854 -640.2185 0.0000 0.0000 22138.6962 -26969.5267 312.9014 -49108.2229 -26797.0666 310.2724 -242.0692 -216.7450 310453.1830 -24.7513 -25.7568 LDB: ============= START OF LOAD BALANCING ============== 5029.8 LDB: ============== END OF LOAD BALANCING =============== 5029.8 LDB: =============== DONE WITH MIGRATION ================ 5029.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5030.14 LDB: Largest compute 2942 load 0.043247 is 14.4% of average load 0.300014 LDB: Average compute 0.010244 is 3.4% of average load 0.300014 LDB: TIME 5030.14 LOAD: AVG 0.300014 MAX 0.327361 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 5030.15 LOAD: AVG 0.300014 MAX 0.327361 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 5030.15 LOAD: AVG 0.300014 MAX 0.316413 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 5030.15 LDB: =============== DONE WITH MIGRATION ================ 5030.15 Info: useSync: 1 useProxySync: 0 PRESSURE: 43064000 -78.22 -197.864 -539.867 -197.864 -104.025 244.537 -539.867 244.537 -552.206 GPRESSURE: 43064000 -130.773 -146.52 -572.073 -59.6009 -104.522 185.684 -169.162 350.356 -567.792 PRESSAVG: 43064000 -15.6492 -11.751 -63.6406 -11.751 -47.7266 35.7054 -63.6406 35.7054 -18.9187 GPRESSAVG: 43064000 -15.0975 -13.2645 -63.6762 -10.8228 -47.4638 35.3983 -62.192 35.3324 -18.5288 TIMING: 43064000 CPU: 5028.69, 0.00848308/step Wall: 5028.69, 0.00848308/step, 16.3441 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43064000 1922.1547 10376.5407 6837.9003 82.9113 -67754.3536 -605.8559 0.0000 0.0000 22079.5002 -27061.2023 312.0648 -49140.7025 -26881.6337 311.7217 -244.8170 -267.6955 310526.0829 -27.4315 -27.0301 PRESSURE: 43064500 176.548 51.3542 -204.589 51.3542 -205.834 128.14 -204.589 128.14 -28.7975 GPRESSURE: 43064500 350.936 142.42 120.808 114.082 -329.96 106.532 -22.9535 189.385 -34.1255 PRESSAVG: 43064500 32.848 -53.711 -36.0094 -53.711 -8.28036 7.9679 -36.0094 7.9679 9.38235 GPRESSAVG: 43064500 32.9046 -52.116 -35.4952 -53.5198 -10.0371 8.98981 -39.5102 9.09561 8.9689 TIMING: 43064500 CPU: 5032.94, 0.00850097/step Wall: 5032.94, 0.00850097/step, 16.3774 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43064500 1885.5478 10376.3903 6867.2434 69.1329 -67784.9680 -582.1247 0.0000 0.0000 21892.0959 -27276.6825 309.4161 -49168.7784 -27109.4584 310.7723 -19.3613 -4.3833 311218.4292 11.3166 10.6121 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 142.641 -239.443 -3.06234 -239.443 655.539 -22.4646 -3.06234 -22.4646 185.809 GPRESSURE: 43065000 143.461 -182.499 -60.4104 -66.4945 596.122 -36.3074 157.784 151.883 232.378 PRESSAVG: 43065000 -13.6553 -119.08 -3.61681 -119.08 18.3429 10.2626 -3.61681 10.2626 9.22973 GPRESSAVG: 43065000 -10.9303 -118.593 -6.99237 -119.395 15.2769 9.35505 -1.99754 8.64615 6.80935 TIMING: 43065000 CPU: 5037.2, 0.00850473/step Wall: 5037.2, 0.00850473/step, 16.3834 hours remaining, 3826.585938 MB of memory 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 1857.8195 10332.6012 6861.9881 90.4937 -67529.7763 -649.9422 0.0000 0.0000 21740.2228 -27296.5931 307.2695 -49036.8159 -27126.5696 309.3791 327.9966 323.9872 312025.3658 4.6391 3.7187 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43065000 PRESSURE: 43065500 139.002 -55.628 -170.087 -55.628 -62.716 266.362 -170.087 266.362 27.086 GPRESSURE: 43065500 171.856 53.2171 -146.151 45.8602 -4.57003 285.881 -206.85 81.1144 -33.9138 PRESSAVG: 43065500 -28.7427 -49.9874 -13.9515 -49.9874 41.1157 -14.0089 -13.9515 -14.0089 14.0965 GPRESSAVG: 43065500 -31.1353 -48.6942 -13.3534 -50.7055 39.6306 -12.7011 -14.5925 -13.2371 16.0879 TIMING: 43065500 CPU: 5041.43, 0.00847117/step Wall: 5041.43, 0.00847117/step, 16.3176 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43065500 1869.4796 10294.3508 6862.2771 77.9542 -67808.4235 -444.6334 0.0000 0.0000 21937.6247 -27211.3704 310.0595 -49148.9952 -27027.7139 309.9968 34.4573 44.4574 311778.4882 8.8232 8.1944 LDB: ============= START OF LOAD BALANCING ============== 5043.4 LDB: ============== END OF LOAD BALANCING =============== 5043.4 LDB: =============== DONE WITH MIGRATION ================ 5043.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5043.74 LDB: Largest compute 121 load 0.040100 is 13.3% of average load 0.300398 LDB: Average compute 0.010249 is 3.4% of average load 0.300398 LDB: TIME 5043.74 LOAD: AVG 0.300398 MAX 0.325528 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 5043.74 LOAD: AVG 0.300398 MAX 0.325528 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 5043.74 LOAD: AVG 0.300398 MAX 0.316772 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 5043.75 LDB: =============== DONE WITH MIGRATION ================ 5043.75 Info: useSync: 1 useProxySync: 0 PRESSURE: 43066000 273.75 60.9595 46.2719 60.9595 225.934 31.8632 46.2719 31.8632 222.698 GPRESSURE: 43066000 391.291 55.2333 124.676 82.15 320.902 24.1228 71.8794 35.9787 88.4819 PRESSAVG: 43066000 -22.8317 -11.6404 -32.9193 -11.6404 77.7126 -3.42413 -32.9193 -3.42413 22.1192 GPRESSAVG: 43066000 -21.5789 -12.1709 -33.1211 -8.98719 78.9291 -5.29843 -32.392 -4.12068 21.4364 TIMING: 43066000 CPU: 5045.66, 0.00845321/step Wall: 5045.66, 0.00845321/step, 16.2818 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43066000 1869.4192 10437.5400 6847.0297 83.3397 -67713.2798 -541.1646 0.0000 0.0000 21740.6482 -27276.4677 307.2755 -49017.1159 -27114.1758 309.4422 240.7936 266.8915 311467.5782 25.6667 26.2622 PRESSURE: 43066500 622.786 11.3017 -34.5862 11.3017 392.991 550.503 -34.5862 550.503 3.70504 GPRESSURE: 43066500 586.35 25.29 44.5913 95.4905 414.576 548.867 -79.2992 437.591 86.633 PRESSAVG: 43066500 -57.0921 -32.7545 31.6368 -32.7545 83.1151 17.6879 31.6368 17.6879 20.3792 GPRESSAVG: 43066500 -57.2582 -32.2124 32.3537 -34.7689 80.7119 17.0352 30.0252 19.1814 20.5985 TIMING: 43066500 CPU: 5049.9, 0.00849454/step Wall: 5049.9, 0.00849454/step, 16.3602 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43066500 1837.9323 10340.0767 6863.5034 87.8908 -68019.7549 -382.2406 0.0000 0.0000 22024.9846 -27247.6077 311.2943 -49272.5923 -27076.3081 309.3774 339.8271 362.5196 311825.3437 15.4674 14.6841 PRESSURE: 43067000 -54.9512 -2.45447 147.167 -2.45447 559.878 150.672 147.167 150.672 211.778 GPRESSURE: 43067000 165.01 48.4249 159.185 -270.185 439.894 116.693 37.0156 126.787 198.933 PRESSAVG: 43067000 45.393 -71.5165 -57.6018 -71.5165 14.7583 38.8117 -57.6018 38.8117 1.37978 GPRESSAVG: 43067000 47.3879 -74.2924 -57.9321 -70.9647 14.1613 36.835 -57.4704 36.122 2.34494 TIMING: 43067000 CPU: 5054.14, 0.00846983/step Wall: 5054.14, 0.00846983/step, 16.3115 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43067000 1816.4342 10384.8987 6823.4549 92.6492 -67982.3157 -503.8656 0.0000 0.0000 21540.7729 -27827.9716 304.4506 -49368.7444 -27659.6895 307.9295 238.9017 267.9455 310368.9476 20.5104 21.2981 LDB: ============= START OF LOAD BALANCING ============== 5056.96 LDB: ============== END OF LOAD BALANCING =============== 5056.96 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5056.97 LDB: ============= START OF LOAD BALANCING ============== 5057.3 LDB: Largest compute 121 load 0.038889 is 13.0% of average load 0.300146 LDB: Average compute 0.010240 is 3.4% of average load 0.300146 LDB: TIME 5057.31 LOAD: AVG 0.300146 MAX 0.32347 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 5057.31 LOAD: AVG 0.300146 MAX 0.32347 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 5057.31 LOAD: AVG 0.300146 MAX 0.315777 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 5057.31 LDB: =============== DONE WITH MIGRATION ================ 5057.32 Info: useSync: 1 useProxySync: 0 PRESSURE: 43067500 249.413 -232.985 -100.293 -232.985 -373.502 -166.317 -100.293 -166.317 458.735 GPRESSURE: 43067500 481.53 57.3922 61.4424 -294.078 -342.674 -75.8577 51.9386 46.5423 320.983 PRESSAVG: 43067500 -0.00224501 -23.9763 22.2607 -23.9763 -31.1473 -10.9912 22.2607 -10.9912 -2.38606 GPRESSAVG: 43067500 0.650438 -21.7407 23.0666 -24.363 -31.1875 -8.9801 22.6622 -10.2003 -2.42795 TIMING: 43067500 CPU: 5058.38, 0.00848837/step Wall: 5058.38, 0.00848837/step, 16.346 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43067500 1873.3319 10316.9135 6820.6553 82.8003 -68023.3234 -513.2032 0.0000 0.0000 22092.0448 -27350.7808 312.2421 -49442.8256 -27181.6301 308.3884 111.5485 153.2793 310618.1205 -11.1785 -10.9883 PRESSURE: 43068000 -323.234 -55.9058 -248.134 -55.9058 -380.024 460.911 -248.134 460.911 -264.492 GPRESSURE: 43068000 -230.334 -169.62 -129.677 73.3533 -307.635 458.024 -351.993 394.448 -385.896 PRESSAVG: 43068000 59.408 -47.3254 78.3292 -47.3254 -60.7717 64.197 78.3292 64.197 12.2398 GPRESSAVG: 43068000 59.4576 -45.9726 77.527 -47.0928 -59.743 61.8444 78.8377 64.0897 12.4658 TIMING: 43068000 CPU: 5062.65, 0.00853137/step Wall: 5062.65, 0.00853137/step, 16.4276 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43068000 1878.3698 10351.8904 6822.1318 87.5217 -67565.4611 -661.6120 0.0000 0.0000 22015.2804 -27071.8790 311.1571 -49087.1594 -26897.7674 310.6393 -322.5833 -307.9549 311535.4799 3.6254 4.0601 PRESSURE: 43068500 235.174 -193.498 -231.025 -193.498 46.6823 398.412 -231.025 398.412 198.845 GPRESSURE: 43068500 237.849 -106.804 -409.144 -21.068 140.983 291.613 -203.433 410.676 161.582 PRESSAVG: 43068500 9.26942 7.93574 10.6657 7.93574 -97.2227 4.87735 10.6657 4.87735 -7.10759 GPRESSAVG: 43068500 11.5577 8.27778 8.50797 8.53646 -98.2515 7.3284 10.8059 5.55923 -8.40293 TIMING: 43068500 CPU: 5066.93, 0.00856453/step Wall: 5066.93, 0.00856453/step, 16.4903 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43068500 1893.5755 10368.4692 6881.9016 71.9968 -67956.9198 -418.1578 0.0000 0.0000 22050.2703 -27108.8642 311.6516 -49159.1345 -26938.1954 310.5280 160.2337 180.1380 310839.1964 -31.6870 -31.6989 LDB: ============= START OF LOAD BALANCING ============== 5070.61 LDB: ============== END OF LOAD BALANCING =============== 5070.61 LDB: =============== DONE WITH MIGRATION ================ 5070.61 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5070.96 LDB: Largest compute 2987 load 0.041496 is 13.8% of average load 0.299984 LDB: Average compute 0.010257 is 3.4% of average load 0.299984 LDB: TIME 5070.96 LOAD: AVG 0.299984 MAX 0.326273 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 5070.96 LOAD: AVG 0.299984 MAX 0.326273 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 5070.97 LOAD: AVG 0.299984 MAX 0.315972 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 5070.97 LDB: =============== DONE WITH MIGRATION ================ 5070.97 Info: useSync: 1 useProxySync: 0 PRESSURE: 43069000 -38.7421 -115.05 -76.5504 -115.05 429.598 145.06 -76.5504 145.06 35.2458 GPRESSURE: 43069000 -14.5219 -9.01948 -206.887 -86.9196 326.579 48.8666 -157.784 164.074 138.971 PRESSAVG: 43069000 65.8276 17.8489 -39.8562 17.8489 -43.5057 17.0152 -39.8562 17.0152 -28.3889 GPRESSAVG: 43069000 64.6341 17.5436 -38.6693 16.2558 -43.9021 16.325 -38.4457 18.285 -28.1259 TIMING: 43069000 CPU: 5071.2, 0.00853309/step Wall: 5071.2, 0.00853309/step, 16.4286 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43069000 1885.1452 10408.7187 6815.0446 73.8153 -67725.5739 -656.0354 0.0000 0.0000 21986.5481 -27212.3374 310.7510 -49198.8855 -27039.5107 311.3369 142.0338 150.3428 310493.0644 -2.0223 -2.4646 PRESSURE: 43069500 346.147 -8.54311 -38.0107 -8.54311 698.496 96.8732 -38.0107 96.8732 -160.007 GPRESSURE: 43069500 430.369 -52.5066 46.4501 56.5555 714.24 -96.1699 -156.97 170.07 -166.164 PRESSAVG: 43069500 -19.9767 -68.3151 13.5537 -68.3151 32.8238 7.55782 13.5537 7.55782 20.8771 GPRESSAVG: 43069500 -19.044 -68.5031 16.0113 -68.3391 32.7241 9.71333 13.4578 6.16399 20.722 TIMING: 43069500 CPU: 5075.43, 0.0084721/step Wall: 5075.43, 0.0084721/step, 16.31 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43069500 1835.8024 10365.1619 6829.6918 82.1441 -67857.4444 -544.2175 0.0000 0.0000 21800.0385 -27488.8232 308.1149 -49288.8617 -27322.2406 309.9441 294.8784 326.1483 310521.9432 11.2414 11.4674 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 129.347 146.258 58.806 146.258 460.02 20.4364 58.806 20.4364 422.232 GPRESSURE: 43070000 186.365 -81.7023 -26.3853 151.706 448.104 -114.913 116.854 -19.0538 371.617 PRESSAVG: 43070000 11.473 -34.0435 -10.253 -34.0435 42.9866 -18.167 -10.253 -18.167 -1.78522 GPRESSAVG: 43070000 10.7798 -35.1759 -9.09379 -33.7556 40.9135 -18.795 -10.6552 -17.8803 1.68852 TIMING: 43070000 CPU: 5079.73, 0.00858762/step Wall: 5079.73, 0.00858763/step, 16.5312 hours remaining, 3826.585938 MB of memory 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 1866.0499 10384.4936 6830.2154 82.6939 -67646.5131 -646.0778 0.0000 0.0000 21907.5359 -27221.6021 309.6343 -49129.1380 -27055.8770 310.6017 337.1998 335.3620 310861.3291 17.5582 17.7939 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43070000 LDB: ============= START OF LOAD BALANCING ============== 5084.26 LDB: ============== END OF LOAD BALANCING =============== 5084.26 LDB: =============== DONE WITH MIGRATION ================ 5084.26 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5084.6 LDB: Largest compute 156 load 0.039493 is 13.2% of average load 0.300235 LDB: Average compute 0.010264 is 3.4% of average load 0.300235 LDB: TIME 5084.6 LOAD: AVG 0.300235 MAX 0.323523 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 5084.6 LOAD: AVG 0.300235 MAX 0.323523 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 5084.61 LOAD: AVG 0.300235 MAX 0.316714 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 5084.61 LDB: =============== DONE WITH MIGRATION ================ 5084.61 Info: useSync: 1 useProxySync: 0 PRESSURE: 43070500 -332.158 -62.4355 -253.434 -62.4355 170.368 -426.853 -253.434 -426.853 697.022 GPRESSURE: 43070500 -66.8059 -105.642 -224.44 -6.24811 130.243 -451.987 -76.3603 -501.844 594.047 PRESSAVG: 43070500 -23.2973 40.998 32.6862 40.998 13.4622 -37.1379 32.6862 -37.1379 7.69906 GPRESSAVG: 43070500 -25.1314 41.7414 34.5055 40.5265 14.1436 -37.6755 31.9952 -41.3238 7.45571 TIMING: 43070500 CPU: 5084, 0.00853614/step Wall: 5084, 0.00853614/step, 16.4309 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43070500 1865.0281 10382.0889 6828.2549 84.8154 -67894.4741 -515.6271 0.0000 0.0000 21974.6653 -27275.2485 310.5831 -49249.9138 -27112.6173 310.8138 178.4105 219.1616 311395.0386 -0.7120 -1.1774 PRESSURE: 43071000 405.281 318.622 -161.804 318.622 -591.851 -390.463 -161.804 -390.463 -462.031 GPRESSURE: 43071000 153.105 145.744 -31.2134 150.81 -242.817 -409.338 -33.8609 -130.669 -430.318 PRESSAVG: 43071000 -27.1795 56.2787 40.1886 56.2787 12.9133 -9.80189 40.1886 -9.80189 -16.3409 GPRESSAVG: 43071000 -27.4228 55.9866 38.1976 57.98 10.8772 -7.0529 40.8667 -9.95734 -15.839 TIMING: 43071000 CPU: 5088.25, 0.00850316/step Wall: 5088.25, 0.00850316/step, 16.3662 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43071000 1872.9974 10354.6989 6850.8576 72.7288 -68022.3169 -576.3849 0.0000 0.0000 21908.3050 -27539.1143 309.6451 -49447.4193 -27367.7451 310.0028 -216.2003 -173.3434 310986.3103 -10.2024 -10.7949 PRESSURE: 43071500 -359.002 -62.0123 223.934 -62.0123 -24.3049 395.403 223.934 395.403 250.707 GPRESSURE: 43071500 -346.167 96.6112 278.14 -24.4889 -11.2715 282.268 69.8567 264.119 215.164 PRESSAVG: 43071500 27.9269 86.2162 38.7705 86.2162 -29.4969 29.5429 38.7705 29.5429 -10.4201 GPRESSAVG: 43071500 27.8554 84.4652 37.7937 85.306 -29.9899 26.6675 40.7067 29.7966 -11.0042 TIMING: 43071500 CPU: 5092.53, 0.00857041/step Wall: 5092.53, 0.00857041/step, 16.4945 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43071500 1869.3705 10377.8293 6849.9879 91.2067 -67829.4754 -678.0755 0.0000 0.0000 21804.0380 -27515.1184 308.1715 -49319.1564 -27352.5059 309.8628 -44.1998 -47.4249 310401.1991 -3.9967 -4.3796 LDB: ============= START OF LOAD BALANCING ============== 5097.93 LDB: ============== END OF LOAD BALANCING =============== 5097.93 LDB: =============== DONE WITH MIGRATION ================ 5097.93 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5098.27 LDB: Largest compute 128 load 0.042228 is 14.0% of average load 0.300808 LDB: Average compute 0.010287 is 3.4% of average load 0.300808 LDB: TIME 5098.28 LOAD: AVG 0.300808 MAX 0.32746 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 5098.28 LOAD: AVG 0.300808 MAX 0.32746 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 5098.28 LOAD: AVG 0.300808 MAX 0.317317 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 5098.28 LDB: =============== DONE WITH MIGRATION ================ 5098.29 Info: useSync: 1 useProxySync: 0 PRESSURE: 43072000 149.92 -190.789 -139.523 -190.789 -359.864 -265.209 -139.523 -265.209 13.4462 GPRESSURE: 43072000 177.16 -203.547 -212.794 -218.326 -356.823 -317.757 50.9735 -23.0107 62.5985 PRESSAVG: 43072000 63.979 -28.4506 14.9442 -28.4506 -56.9276 -21.6364 14.9442 -21.6364 22.4196 GPRESSAVG: 43072000 64.9372 -29.6606 17.1182 -28.0411 -55.9877 -23.5399 14.9253 -22.3934 24.3577 TIMING: 43072000 CPU: 5096.83, 0.0085892/step Wall: 5096.83, 0.00858921/step, 16.5295 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43072000 1862.6440 10323.7464 6791.0801 76.2158 -67853.1412 -593.7972 0.0000 0.0000 21853.8050 -27539.4471 308.8749 -49393.2521 -27371.8913 309.2805 -65.4994 -39.0213 309962.6018 9.8237 11.1024 PRESSURE: 43072500 -8.47463 -291.447 337.867 -291.447 -152.549 -181.374 337.867 -181.374 -366.561 GPRESSURE: 43072500 -41.2278 -173.864 337.584 -177.875 -147.164 86.1571 62.7611 -268.183 -259.011 PRESSAVG: 43072500 -5.14735 -45.0462 37.4673 -45.0462 -45.9541 -25.2069 37.4673 -25.2069 -16.9463 GPRESSAVG: 43072500 -6.99936 -43.2924 37.0608 -44.7288 -46.2192 -26.6629 35.9876 -25.3565 -18.7889 TIMING: 43072500 CPU: 5101.06, 0.00846923/step Wall: 5101.06, 0.00846923/step, 16.2974 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43072500 1891.8147 10258.1452 6871.7226 76.3856 -67830.3757 -541.6977 0.0000 0.0000 22241.8875 -27032.1178 314.3599 -49274.0053 -26863.7911 310.6157 -175.8614 -149.1341 310380.9034 -22.6826 -24.0025 PRESSURE: 43073000 302.036 2.48511 320.84 2.48511 -339.867 303.62 320.84 303.62 -83.7016 GPRESSURE: 43073000 231.602 17.9841 359.115 -8.98484 -196.331 391.733 344.331 316.053 -28.1126 PRESSAVG: 43073000 32.1525 -21.1243 8.70558 -21.1243 -37.6502 19.6856 8.70558 19.6856 -22.1343 GPRESSAVG: 43073000 33.1254 -22.4922 9.47401 -20.4985 -39.1022 19.5724 8.48016 18.4508 -22.6408 TIMING: 43073000 CPU: 5105.34, 0.00854752/step Wall: 5105.34, 0.00854752/step, 16.4469 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43073000 1868.4714 10498.2463 6893.9590 86.9557 -67972.0326 -542.9152 0.0000 0.0000 22192.2693 -26975.0459 313.6586 -49167.3152 -26800.2866 311.4217 -40.5107 2.3860 310429.3203 -9.2107 -9.5392 PRESSURE: 43073500 -72.487 318.109 -250.002 318.109 228.351 -347.345 -250.002 -347.345 819.749 GPRESSURE: 43073500 -56.0804 181.785 -281.279 249.556 255.819 -305.144 -277.494 -367.016 816.706 PRESSAVG: 43073500 -35.9845 -15.0548 22.2172 -15.0548 34.993 7.92632 22.2172 7.92632 -11.2265 GPRESSAVG: 43073500 -35.4973 -15.3169 22.12 -14.4409 36.4875 7.47187 21.8356 6.01255 -11.5565 TIMING: 43073500 CPU: 5109.62, 0.00856358/step Wall: 5109.62, 0.00856358/step, 16.4766 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43073500 1862.3274 10362.7325 6858.5329 95.8651 -67748.5069 -593.8837 0.0000 0.0000 22068.6766 -27094.2562 311.9118 -49162.9328 -26910.5969 312.9979 325.2045 338.8151 310249.4909 -4.0727 -3.5221 LDB: ============= START OF LOAD BALANCING ============== 5111.59 LDB: ============== END OF LOAD BALANCING =============== 5111.59 LDB: =============== DONE WITH MIGRATION ================ 5111.59 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5111.94 LDB: Largest compute 121 load 0.041727 is 13.8% of average load 0.302618 LDB: Average compute 0.010293 is 3.4% of average load 0.302618 LDB: TIME 5111.94 LOAD: AVG 0.302618 MAX 0.3287 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 5111.94 LOAD: AVG 0.302618 MAX 0.3287 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 5111.94 LOAD: AVG 0.302618 MAX 0.318815 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 5111.95 LDB: =============== DONE WITH MIGRATION ================ 5111.95 Info: useSync: 1 useProxySync: 0 PRESSURE: 43074000 158.771 -359.647 -160.811 -359.647 -476.041 17.8824 -160.811 17.8824 -567.938 GPRESSURE: 43074000 226.111 -144.009 -218.626 -304.035 -451.526 206.552 -180.568 7.08261 -618.215 PRESSAVG: 43074000 -70.5572 -5.25997 31.7618 -5.25997 64.0355 -19.9687 31.7618 -19.9687 9.94611 GPRESSAVG: 43074000 -68.5768 -6.38032 32.2829 -5.41267 63.0271 -17.846 30.2137 -21.459 8.27338 TIMING: 43074000 CPU: 5113.9, 0.008567/step Wall: 5113.9, 0.008567/step, 16.482 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43074000 1907.8656 10452.0166 6856.4926 76.2686 -67652.3353 -769.1007 0.0000 0.0000 21877.1634 -27251.6292 309.2050 -49128.7926 -27085.9372 310.7709 -295.0693 -281.2100 310164.7501 1.1415 0.9079 PRESSURE: 43074500 75.2314 250.047 -81.0874 250.047 -263.278 156.402 -81.0874 156.402 -390.483 GPRESSURE: 43074500 -7.79411 316.152 46.3031 391.639 -196.631 77.3933 -91.8196 114.778 -362.514 PRESSAVG: 43074500 -39.6355 -43.8309 -6.8477 -43.8309 32.3065 -39.2222 -6.8477 -39.2222 -44.2045 GPRESSAVG: 43074500 -39.0182 -46.0422 -7.94618 -42.1345 33.252 -40.6421 -5.63349 -38.9383 -42.2939 TIMING: 43074500 CPU: 5118.15, 0.00850212/step Wall: 5118.15, 0.00850212/step, 16.3559 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43074500 1851.3142 10408.5230 6784.1377 77.3564 -67521.1057 -830.1327 0.0000 0.0000 21843.3150 -27386.5920 308.7266 -49229.9070 -27204.5757 309.7990 -192.8432 -188.9798 311035.0716 -17.1778 -16.0200 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 -197.308 -159.701 -103.951 -159.701 -441.659 129.973 -103.951 129.973 198.63 GPRESSURE: 43075000 -243.174 -100.1 -138.87 -147.456 -386.554 93.9162 77.7541 -226.601 222.064 PRESSAVG: 43075000 -51.9444 49.0564 11.8387 49.0564 76.7644 1.2249 11.8387 1.2249 0.890584 GPRESSAVG: 43075000 -52.9714 48.5668 11.1609 48.4191 78.0502 1.8211 10.9294 0.584098 1.0221 TIMING: 43075000 CPU: 5122.4, 0.00850083/step Wall: 5122.4, 0.00850083/step, 16.3523 hours remaining, 3826.585938 MB of memory 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 1904.2363 10389.3406 6864.9412 77.7268 -67689.6713 -717.7324 0.0000 0.0000 21733.7257 -27437.4331 307.1777 -49171.1588 -27268.8856 309.2259 -146.7789 -135.8880 310410.9188 8.5702 8.7003 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43075000 LDB: ============= START OF LOAD BALANCING ============== 5125.23 LDB: ============== END OF LOAD BALANCING =============== 5125.23 LDB: =============== DONE WITH MIGRATION ================ 5125.23 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5125.58 LDB: Largest compute 121 load 0.042279 is 14.0% of average load 0.301696 LDB: Average compute 0.010295 is 3.4% of average load 0.301696 LDB: TIME 5125.58 LOAD: AVG 0.301696 MAX 0.326557 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 5125.58 LOAD: AVG 0.301696 MAX 0.326557 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 5125.59 LOAD: AVG 0.301696 MAX 0.318213 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 5125.59 LDB: =============== DONE WITH MIGRATION ================ 5125.59 Info: useSync: 1 useProxySync: 0 PRESSURE: 43075500 12.9661 119.979 156.076 119.979 -122.656 -98.547 156.076 -98.547 -718.567 GPRESSURE: 43075500 -227.166 228.351 112.115 -120.34 -23.4654 -71.6739 185.811 -62.4013 -460.904 PRESSAVG: 43075500 -24.4982 -42.1185 12.2277 -42.1185 16.9366 -0.665159 12.2277 -0.665159 -36.1871 GPRESSAVG: 43075500 -25.4169 -42.2213 11.3605 -39.5027 17.9842 -0.60007 12.6786 0.71125 -34.7473 TIMING: 43075500 CPU: 5126.67, 0.00854084/step Wall: 5126.67, 0.00854084/step, 16.4281 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43075500 1878.3463 10373.5917 6787.4230 81.1310 -67534.1185 -839.8612 0.0000 0.0000 22003.2100 -27250.2776 310.9865 -49253.4876 -27086.1687 310.0915 -276.0854 -237.1782 312186.0345 -14.5829 -14.0600 PRESSURE: 43076000 -402.41 -58.1631 123.785 -58.1631 -388.371 131.786 123.785 131.786 200.522 GPRESSURE: 43076000 -442.305 -108.987 264.384 -65.8435 -308.831 95.0783 164.518 -12.5392 190.974 PRESSAVG: 43076000 -15.0179 37.1609 -26.7857 37.1609 7.41261 -8.90797 -26.7857 -8.90797 9.29564 GPRESSAVG: 43076000 -14.0448 37.3318 -27.1921 36.2428 7.04198 -9.31484 -26.738 -7.48143 9.96038 TIMING: 43076000 CPU: 5130.91, 0.00847306/step Wall: 5130.91, 0.00847306/step, 16.2965 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43076000 1858.2092 10184.8001 6813.4988 80.7765 -67994.7209 -428.3056 0.0000 0.0000 21835.3017 -27650.4401 308.6133 -49485.7419 -27482.3737 309.1394 -196.7531 -186.7208 311072.3034 0.5634 0.9859 PRESSURE: 43076500 196.045 -199.713 223.302 -199.713 -514.489 382.503 223.302 382.503 120.583 GPRESSURE: 43076500 60.4829 -124.855 265.414 158.111 -314.031 110.6 113.495 371.417 126.048 PRESSAVG: 43076500 -34.7706 -62.9423 35.6683 -62.9423 -21.8353 4.41833 35.6683 4.41833 30.6214 GPRESSAVG: 43076500 -35.3307 -62.4729 34.9723 -62.3433 -21.6735 0.668397 35.8867 5.18314 31.8999 TIMING: 43076500 CPU: 5135.16, 0.00850232/step Wall: 5135.16, 0.00850232/step, 16.3516 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43076500 1860.1508 10411.6026 6790.6702 84.1816 -67809.1906 -532.6345 0.0000 0.0000 21997.6693 -27197.5506 310.9082 -49195.2199 -27031.3263 310.2209 -65.9539 -42.4998 311100.5993 -8.6615 -8.3681 LDB: ============= START OF LOAD BALANCING ============== 5138.84 LDB: ============== END OF LOAD BALANCING =============== 5138.84 LDB: =============== DONE WITH MIGRATION ================ 5138.84 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5139.19 LDB: Largest compute 3258 load 0.039757 is 13.1% of average load 0.302652 LDB: Average compute 0.010269 is 3.4% of average load 0.302652 LDB: TIME 5139.19 LOAD: AVG 0.302652 MAX 0.329756 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 5139.19 LOAD: AVG 0.302652 MAX 0.329756 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 5139.2 LOAD: AVG 0.302652 MAX 0.319256 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 5139.2 LDB: =============== DONE WITH MIGRATION ================ 5139.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43077000 168.122 68.6869 448.512 68.6869 184.464 -79.4023 448.512 -79.4023 -47.7538 GPRESSURE: 43077000 179.682 199.728 390.71 168.15 215.302 -128.73 309.307 95.3425 -68.4874 PRESSAVG: 43077000 4.60357 17.2455 21.8147 17.2455 -22.4195 -24.2404 21.8147 -24.2404 -10.7356 GPRESSAVG: 43077000 4.68745 19.21 20.2019 17.9984 -23.3844 -24.1967 25.2884 -21.9797 -11.4955 TIMING: 43077000 CPU: 5139.45, 0.00857116/step Wall: 5139.45, 0.00857116/step, 16.4828 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43077000 1863.7074 10302.7261 6824.0114 82.3215 -67755.4673 -644.4102 0.0000 0.0000 22002.2269 -27324.8842 310.9726 -49327.1111 -27141.4820 309.5749 101.6105 108.8321 309889.6403 -9.5172 -10.0642 PRESSURE: 43077500 765.928 -90.5806 -59.8815 -90.5806 633.836 185.22 -59.8815 185.22 119.069 GPRESSURE: 43077500 821.34 -24.5875 -191.934 -120.32 767.192 -2.59753 46.7061 298.094 -106.013 PRESSAVG: 43077500 -55.4779 -24.3061 -49.155 -24.3061 52.5421 -15.0647 -49.155 -15.0647 -8.26919 GPRESSAVG: 43077500 -56.5442 -23.2775 -51.6318 -24.5738 52.9635 -17.3719 -50.1197 -16.8315 -8.98496 TIMING: 43077500 CPU: 5143.72, 0.00854318/step Wall: 5143.72, 0.00854318/step, 16.4278 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43077500 1843.4370 10238.9725 6876.8370 76.7687 -67858.7242 -567.8851 0.0000 0.0000 22114.1779 -27276.4162 312.5549 -49390.5941 -27097.4139 310.4532 506.2779 494.1731 310187.9336 -3.7350 -4.1886 PRESSURE: 43078000 -189.418 -92.3621 -55.7491 -92.3621 -194.071 160.701 -55.7491 160.701 43.4211 GPRESSURE: 43078000 -157.297 -83.1276 -20.939 32.6716 -267.914 299.627 -28.4453 76.4627 135.788 PRESSAVG: 43078000 43.8352 -7.38995 17.2823 -7.38995 19.5398 57.9991 17.2823 57.9991 20.8457 GPRESSAVG: 43078000 42.3597 -7.23626 17.4077 -6.67065 22.1727 59.5154 17.0834 55.2243 23.5324 TIMING: 43078000 CPU: 5148.03, 0.00863089/step Wall: 5148.03, 0.00863089/step, 16.5953 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43078000 1929.9237 10403.4264 6859.5967 95.0054 -67715.1744 -622.0785 0.0000 0.0000 22122.2326 -26927.0681 312.6687 -49049.3007 -26756.9000 312.2037 -113.3557 -96.4741 309598.2644 28.0736 29.3549 LDB: ============= START OF LOAD BALANCING ============== 5152.59 LDB: ============== END OF LOAD BALANCING =============== 5152.59 LDB: =============== DONE WITH MIGRATION ================ 5152.59 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5152.94 LDB: Largest compute 121 load 0.040163 is 13.2% of average load 0.303252 LDB: Average compute 0.010305 is 3.4% of average load 0.303252 LDB: TIME 5152.94 LOAD: AVG 0.303252 MAX 0.328926 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 5152.94 LOAD: AVG 0.303252 MAX 0.328926 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 5152.94 LOAD: AVG 0.303252 MAX 0.319913 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 5152.95 LDB: =============== DONE WITH MIGRATION ================ 5152.95 Info: useSync: 1 useProxySync: 0 PRESSURE: 43078500 -454.235 -315.147 -375.718 -315.147 -77.8085 42.431 -375.718 42.431 101.592 GPRESSURE: 43078500 -542.396 -512.445 -267.273 -53.9691 6.43716 36.3008 -269.911 -93.6154 142.773 PRESSAVG: 43078500 9.18154 -30.1564 -19.8167 -30.1564 8.73032 78.6686 -19.8167 78.6686 5.96298 GPRESSAVG: 43078500 9.65835 -30.0043 -18.4135 -29.3681 9.1991 79.9766 -18.6696 78.6124 5.27374 TIMING: 43078500 CPU: 5152.35, 0.00863427/step Wall: 5152.35, 0.00863427/step, 16.6006 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43078500 1864.3211 10347.2622 6868.5597 85.5318 -67505.2758 -884.2366 0.0000 0.0000 22067.2904 -27156.5472 311.8922 -49223.8376 -26981.2849 311.9642 -143.4841 -131.0617 309848.1058 7.9583 8.0437 PRESSURE: 43079000 678.818 -405.945 85.5767 -405.945 -142.868 275.017 85.5767 275.017 23.5581 GPRESSURE: 43079000 661.711 -558.462 151.142 -505.657 -95.2394 261.072 11.6326 201.638 77.0794 PRESSAVG: 43079000 29.5294 -1.74124 0.0180179 -1.74124 -39.9035 -22.3009 0.0180179 -22.3009 -18.6189 GPRESSAVG: 43079000 29.0301 -0.220004 -1.07198 -0.663893 -40.3094 -20.9058 -0.539582 -23.3871 -18.8888 TIMING: 43079000 CPU: 5156.61, 0.00850957/step Wall: 5156.61, 0.00850957/step, 16.3596 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43079000 1894.4121 10339.8760 6866.4329 83.8724 -68055.4292 -436.8362 0.0000 0.0000 22069.4396 -27238.2323 311.9226 -49307.6719 -27067.9372 311.3008 186.5027 214.5168 309747.1319 -9.6643 -10.0560 PRESSURE: 43079500 60.9428 17.689 -174.849 17.689 -305.229 336.99 -174.849 336.99 454.38 GPRESSURE: 43079500 130.642 20.6926 -217.743 -114.61 -214.251 308.484 -244.796 186.131 435.337 PRESSAVG: 43079500 -23.7389 -57.9735 -28.0232 -57.9735 -5.78395 3.18232 -28.0232 3.18232 -25.7339 GPRESSAVG: 43079500 -25.2999 -56.5486 -28.6394 -57.5474 -5.9428 1.83914 -27.0458 3.94835 -25.8026 TIMING: 43079500 CPU: 5160.88, 0.00855292/step Wall: 5160.88, 0.00855292/step, 16.4418 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43079500 1886.4975 10288.7230 6870.0753 81.8084 -67868.7764 -536.3489 0.0000 0.0000 21853.4037 -27424.6173 308.8692 -49278.0211 -27255.6271 310.6183 70.0313 117.2427 310745.1383 -18.4189 -19.0151 LDB: ============= START OF LOAD BALANCING ============== 5166.25 LDB: ============== END OF LOAD BALANCING =============== 5166.25 LDB: =============== DONE WITH MIGRATION ================ 5166.25 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5166.59 LDB: Largest compute 167 load 0.040509 is 13.5% of average load 0.300546 LDB: Average compute 0.010239 is 3.4% of average load 0.300546 LDB: TIME 5166.59 LOAD: AVG 0.300546 MAX 0.325039 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 5166.59 LOAD: AVG 0.300546 MAX 0.325039 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 5166.59 LOAD: AVG 0.300546 MAX 0.316987 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 5166.6 LDB: =============== DONE WITH MIGRATION ================ 5166.6 Info: useSync: 1 useProxySync: 0 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 -256.803 50.3427 125.564 50.3427 328.916 -96.8533 125.564 -96.8533 -823.491 GPRESSURE: 43080000 -181.07 -37.6746 -58.6436 -83.1567 272.262 -173.42 301.746 -36.7887 -773.761 PRESSAVG: 43080000 -19.5632 21.5404 -9.0322 21.5404 -0.308678 45.0143 -9.0322 45.0143 11.9044 GPRESSAVG: 43080000 -20.1265 20.7251 -7.84226 21.5351 -0.125504 46.4483 -10.618 45.5084 12.759 TIMING: 43080000 CPU: 5165.15, 0.0085314/step Wall: 5165.15, 0.0085314/step, 16.3992 hours remaining, 3826.585938 MB of memory 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 1870.5407 10250.6980 6782.9478 82.1015 -67444.1037 -869.8387 0.0000 0.0000 22063.0748 -27264.5796 311.8326 -49327.6544 -27096.9675 310.0334 -250.4592 -227.5226 310933.2430 -2.6558 -2.4977 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43080000 PRESSURE: 43080500 148.467 270.387 -4.98831 270.387 183.285 140.983 -4.98831 140.983 -138.611 GPRESSURE: 43080500 204.854 251.4 -179.034 365.34 191.26 54.2016 76.3485 78.4265 -129.314 PRESSAVG: 43080500 80.4913 -17.1145 -3.37318 -17.1145 -40.8193 59.1884 -3.37318 59.1884 -1.78799 GPRESSAVG: 43080500 79.9377 -16.6231 -3.6754 -17.6908 -40.5295 59.4477 -1.36977 59.0303 -3.00359 TIMING: 43080500 CPU: 5169.45, 0.0086044/step Wall: 5169.45, 0.0086044/step, 16.5384 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43080500 1864.0969 10287.9168 6839.9366 88.7341 -68181.2860 -588.0516 0.0000 0.0000 22032.6836 -27655.9697 311.4031 -49688.6532 -27476.4491 309.9934 64.3805 88.9333 309469.1014 12.6280 12.1348 PRESSURE: 43081000 -380.237 -197.119 508.382 -197.119 -241.465 -183.076 508.382 -183.076 -680.317 GPRESSURE: 43081000 -409.619 -378.624 626.137 -327.931 -382.259 -117.521 346.003 -184.851 -490.572 PRESSAVG: 43081000 8.87838 -12.571 37.716 -12.571 -13.8446 74.9976 37.716 74.9976 -33.7773 GPRESSAVG: 43081000 6.22257 -12.295 38.5619 -12.1668 -12.8811 74.5773 38.1294 73.5593 -32.5556 TIMING: 43081000 CPU: 5173.72, 0.00854924/step Wall: 5173.72, 0.00854924/step, 16.4312 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43081000 1862.1833 10381.2260 6829.5616 71.6068 -68181.2083 -610.4905 0.0000 0.0000 21826.5750 -27820.5461 308.4900 -49647.1211 -27648.9859 308.8022 -434.0065 -427.4835 310599.0296 -12.9145 -13.0713 PRESSURE: 43081500 -366.943 -331.33 -145.854 -331.33 41.5152 239.554 -145.854 239.554 392.939 GPRESSURE: 43081500 -322.723 -242.85 -82.6678 -393.933 228.677 178.822 -19.4681 147.439 314.649 PRESSAVG: 43081500 28.5664 -73.4036 16.109 -73.4036 -2.16255 75.3868 16.109 75.3868 38.0726 GPRESSAVG: 43081500 29.8684 -72.8263 14.7329 -72.9007 -2.0013 74.714 16.5209 77.7225 36.9534 TIMING: 43081500 CPU: 5178.01, 0.00857351/step Wall: 5178.01, 0.00857351/step, 16.4766 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43081500 1892.6352 10392.3556 6848.0661 98.3006 -67780.6058 -707.8346 0.0000 0.0000 21764.4813 -27492.6014 307.6124 -49257.0827 -27326.3974 309.0452 22.5038 73.5346 311877.8565 21.4922 21.6068 LDB: ============= START OF LOAD BALANCING ============== 5179.98 LDB: ============== END OF LOAD BALANCING =============== 5179.98 LDB: =============== DONE WITH MIGRATION ================ 5179.98 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5180.33 LDB: Largest compute 130 load 0.038833 is 12.9% of average load 0.300112 LDB: Average compute 0.010258 is 3.4% of average load 0.300112 LDB: TIME 5180.33 LOAD: AVG 0.300112 MAX 0.322364 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 5180.33 LOAD: AVG 0.300112 MAX 0.322364 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 5180.33 LOAD: AVG 0.300112 MAX 0.316516 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 5180.34 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5180.34 PRESSURE: 43082000 -36.7951 -209.758 -28.375 -209.758 43.7374 -259.724 -28.375 -259.724 304.903 GPRESSURE: 43082000 -28.9009 -213.056 -297.871 -24.8572 199.751 -175.928 48.0714 -426.429 236.108 PRESSAVG: 43082000 32.5707 -31.8617 9.41879 -31.8617 -44.3749 39.667 9.41879 39.667 -1.72452 GPRESSAVG: 43082000 32.1778 -35.2901 10.1927 -30.7456 -44.8375 37.0611 8.98797 38.2137 0.33983 TIMING: 43082000 CPU: 5182.3, 0.00857699/step Wall: 5182.3, 0.00857699/step, 16.4821 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43082000 1842.9869 10437.8947 6840.8095 76.8457 -67767.4573 -552.3437 0.0000 0.0000 21890.8767 -27230.3877 309.3988 -49121.2643 -27057.3816 310.4860 103.9484 135.6527 311291.2675 -4.5096 -4.1066 PRESSURE: 43082500 231.184 -328.267 461.781 -328.267 -442.315 10.2625 461.781 10.2625 207.124 GPRESSURE: 43082500 156.503 -185.946 392.588 -131.42 -329.657 -138.951 271.404 10.3573 264.199 PRESSAVG: 43082500 50.59 -23.8287 21.7548 -23.8287 -56.8787 -26.068 21.7548 -26.068 -18.4956 GPRESSAVG: 43082500 51.0651 -23.6561 21.8575 -21.7709 -57.9331 -26.6903 21.4792 -24.8195 -17.3724 TIMING: 43082500 CPU: 5186.58, 0.0085685/step Wall: 5186.58, 0.0085685/step, 16.4646 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43082500 1894.8150 10273.5265 6800.7028 89.1799 -67682.3431 -564.7047 0.0000 0.0000 21908.7657 -27280.0578 309.6517 -49188.8234 -27112.5363 310.6611 -1.3357 30.3485 310749.8395 -8.2614 -8.0801 PRESSURE: 43083000 -33.8144 -91.2378 -72.9594 -91.2378 112.543 353.891 -72.9594 353.891 -268.863 GPRESSURE: 43083000 -206.784 61.4576 16.4931 1.90405 127.345 440.575 150.114 156.339 -70.5508 PRESSAVG: 43083000 49.2979 -32.9192 13.9093 -32.9192 -99.3593 35.5055 13.9093 35.5055 -3.18785 GPRESSAVG: 43083000 48.7248 -33.8729 15.7336 -33.3799 -98.71 35.8987 11.3494 35.5006 -0.76637 TIMING: 43083000 CPU: 5190.87, 0.00858066/step Wall: 5190.87, 0.00858066/step, 16.4868 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43083000 1873.0635 10327.9813 6873.4746 80.0357 -67770.9415 -614.8491 0.0000 0.0000 21909.7067 -27321.5287 309.6650 -49231.2354 -27149.4061 310.0678 -63.3781 -49.9964 311390.2792 -17.7498 -16.9172 LDB: ============= START OF LOAD BALANCING ============== 5193.7 LDB: ============== END OF LOAD BALANCING =============== 5193.7 LDB: =============== DONE WITH MIGRATION ================ 5193.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5194.04 LDB: Largest compute 121 load 0.039973 is 13.3% of average load 0.301218 LDB: Average compute 0.010274 is 3.4% of average load 0.301218 LDB: TIME 5194.05 LOAD: AVG 0.301218 MAX 0.329326 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 5194.05 LOAD: AVG 0.301218 MAX 0.329326 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 5194.05 LOAD: AVG 0.301218 MAX 0.317509 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 5194.06 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5194.06 PRESSURE: 43083500 51.0373 -91.4326 -232.634 -91.4326 52.552 -190.957 -232.634 -190.957 -366.739 GPRESSURE: 43083500 219.923 -101.221 -160.959 -37.3016 76.4158 -229.617 -157.848 -175.818 -458.779 PRESSAVG: 43083500 21.3714 -41.0438 36.4799 -41.0438 -9.26481 31.3356 36.4799 31.3356 -11.2837 GPRESSAVG: 43083500 22.1641 -38.9431 35.7828 -43.3444 -9.14514 32.332 38.8763 29.978 -11.1484 TIMING: 43083500 CPU: 5195.15, 0.00855086/step Wall: 5195.15, 0.00855086/step, 16.4283 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43083500 1847.1598 10259.5157 6869.7903 73.1602 -67851.4046 -708.0899 0.0000 0.0000 22231.5612 -27278.3072 314.2139 -49509.8684 -27092.4158 309.4767 -87.7166 -54.1466 310531.6755 0.2743 0.6235 PRESSURE: 43084000 -266.466 -26.1533 250.411 -26.1533 206.963 -61.4806 250.411 -61.4806 -339.7 GPRESSURE: 43084000 -272.949 -102.7 89.051 -84.9422 290.964 -66.2001 367.736 139.071 -356.132 PRESSAVG: 43084000 58.0535 18.2537 -15.875 18.2537 -75.5015 41.164 -15.875 41.164 -9.27351 GPRESSAVG: 43084000 58.1309 17.6609 -15.8812 16.463 -74.8161 39.8229 -16.1426 38.5671 -8.40292 TIMING: 43084000 CPU: 5199.41, 0.00852687/step Wall: 5199.41, 0.00852687/step, 16.3811 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43084000 1890.5871 10315.4671 6842.9424 71.0011 -67507.3303 -842.3154 0.0000 0.0000 21898.2104 -27331.4378 309.5025 -49229.6481 -27150.7540 309.5781 -133.0675 -112.7058 311446.6383 -8.9072 -8.3627 PRESSURE: 43084500 -48.2822 55.5971 -69.4041 55.5971 -340.223 181.28 -69.4041 181.28 -204.864 GPRESSURE: 43084500 -151.052 -86.0222 28.5754 73.5566 -332.879 213.277 122.206 245.621 -59.5212 PRESSAVG: 43084500 58.0285 -101.133 -7.58455 -101.133 -14.6337 47.0272 -7.58455 47.0272 -12.2652 GPRESSAVG: 43084500 60.6171 -99.6538 -10.0493 -101.593 -15.7397 46.2666 -7.76895 48.5738 -13.1674 TIMING: 43084500 CPU: 5203.72, 0.00861691/step Wall: 5203.72, 0.00861691/step, 16.5528 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43084500 1939.2541 10331.0720 6837.0000 87.9539 -67659.5006 -684.1107 0.0000 0.0000 21746.8845 -27401.4468 307.3637 -49148.3313 -27231.8113 309.5928 -197.7896 -181.1507 311247.9059 10.3765 10.5700 LDB: ============= START OF LOAD BALANCING ============== 5207.42 LDB: ============== END OF LOAD BALANCING =============== 5207.42 LDB: =============== DONE WITH MIGRATION ================ 5207.42 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5207.77 LDB: Largest compute 1136 load 0.037714 is 12.6% of average load 0.300478 LDB: Average compute 0.010210 is 3.4% of average load 0.300478 LDB: TIME 5207.77 LOAD: AVG 0.300478 MAX 0.323578 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 5207.77 LOAD: AVG 0.300478 MAX 0.323578 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 5207.78 LOAD: AVG 0.300478 MAX 0.31682 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 5207.78 LDB: =============== DONE WITH MIGRATION ================ 5207.78 Info: useSync: 1 useProxySync: 0 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 487.34 45.6754 -533.685 45.6754 16.5593 -184.355 -533.685 -184.355 380.843 GPRESSURE: 43085000 363.826 39.1033 -350.361 26.6535 169.49 -170.36 -503.741 -40.1868 458.849 PRESSAVG: 43085000 -48.9649 -74.6636 2.84373 -74.6636 46.3996 7.64054 2.84373 7.64054 -31.7347 GPRESSAVG: 43085000 -49.2144 -75.9099 3.62745 -74.115 44.994 8.35723 1.21907 3.63911 -32.1585 TIMING: 43085000 CPU: 5208.06, 0.00867335/step Wall: 5208.06, 0.00867335/step, 16.6601 hours remaining, 3826.585938 MB of memory 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 1885.4981 10145.6355 6830.4450 71.7591 -67918.6015 -427.6168 0.0000 0.0000 21808.7822 -27604.0984 308.2385 -49412.8806 -27430.3354 308.8128 294.9141 330.7217 312280.3774 -11.4333 -12.1263 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43085000 PRESSURE: 43085500 -416.653 392.894 14.8637 392.894 -305.593 -39.324 14.8637 -39.324 -456.051 GPRESSURE: 43085500 -409.059 326.981 -5.30846 240.621 -333.532 -73.4498 -207.148 -40.9027 -391.476 PRESSAVG: 43085500 -35.8668 0.277678 -3.35631 0.277678 9.60684 20.1664 -3.35631 20.1664 -9.82045 GPRESSAVG: 43085500 -38.1268 1.67906 -1.47425 -0.461363 9.77288 19.1322 -4.11407 21.5339 -9.75762 TIMING: 43085500 CPU: 5212.37, 0.00862032/step Wall: 5212.37, 0.00862032/step, 16.557 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43085500 1839.6205 10265.7172 6808.8658 81.7519 -67645.1391 -773.0429 0.0000 0.0000 21719.4136 -27702.8130 306.9754 -49422.2266 -27526.2146 307.7380 -392.7658 -378.0223 312119.5235 -12.0268 -12.7039 PRESSURE: 43086000 658.794 189.453 349.263 189.453 633.931 564.917 349.263 564.917 359.954 GPRESSURE: 43086000 688.334 68.1632 230.437 123.852 686.998 643.888 217.326 332.582 344.589 PRESSAVG: 43086000 -6.72065 2.31645 31.8376 2.31645 -3.43841 43.6617 31.8376 43.6617 -27.5316 GPRESSAVG: 43086000 -6.28037 0.0390864 31.6032 5.44658 -5.73403 42.5079 32.9935 44.1902 -27.3935 TIMING: 43086000 CPU: 5216.66, 0.00857899/step Wall: 5216.66, 0.00857899/step, 16.4764 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43086000 1879.5908 10394.5390 6827.8087 85.1628 -67943.8631 -555.9813 0.0000 0.0000 21881.9518 -27430.7913 309.2727 -49312.7431 -27255.3245 308.5884 550.8930 573.3072 308581.6965 -12.5636 -13.1360 LDB: ============= START OF LOAD BALANCING ============== 5221.18 LDB: ============== END OF LOAD BALANCING =============== 5221.18 LDB: =============== DONE WITH MIGRATION ================ 5221.18 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5221.52 LDB: Largest compute 2939 load 0.040398 is 13.4% of average load 0.301060 LDB: Average compute 0.010235 is 3.4% of average load 0.301060 LDB: TIME 5221.53 LOAD: AVG 0.30106 MAX 0.324352 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 5221.53 LOAD: AVG 0.30106 MAX 0.324352 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 5221.53 LOAD: AVG 0.30106 MAX 0.317491 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 5221.53 LDB: =============== DONE WITH MIGRATION ================ 5221.54 Info: useSync: 1 useProxySync: 0 PRESSURE: 43086500 233.197 -129.478 -64.1182 -129.478 -512.703 -233.968 -64.1182 -233.968 -270.182 GPRESSURE: 43086500 247.91 -128.261 -1.93605 -114.006 -407.174 -191.37 -18.2 -410.961 -269.331 PRESSAVG: 43086500 -43.5967 -12.9065 6.90366 -12.9065 -39.8305 13.1663 6.90366 13.1663 5.1544 GPRESSAVG: 43086500 -42.3446 -10.7649 7.17062 -14.2612 -41.2383 13.7732 4.75789 12.9164 6.29888 TIMING: 43086500 CPU: 5220.93, 0.00855134/step Wall: 5220.93, 0.00855134/step, 16.4221 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43086500 1870.2856 10298.0026 6875.9530 71.2091 -67768.5846 -675.5568 0.0000 0.0000 21854.5056 -27474.1854 308.8848 -49328.6910 -27300.7820 308.7728 -183.2292 -142.8649 311122.4270 -26.0909 -25.7613 PRESSURE: 43087000 683.572 323.847 112.699 323.847 521.398 -306.75 112.699 -306.75 27.4673 GPRESSURE: 43087000 706.787 354.931 110.402 258.851 444.634 -263.727 220.229 -371.56 69.965 PRESSAVG: 43087000 -7.70516 -13.9671 39.4561 -13.9671 33.9938 62.8894 39.4561 62.8894 5.30206 GPRESSAVG: 43087000 -8.4875 -12.5264 38.6092 -15.9166 34.2082 61.4569 41.9472 62.9737 4.4599 TIMING: 43087000 CPU: 5225.24, 0.0086104/step Wall: 5225.24, 0.00861039/step, 16.5343 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43087000 1811.6319 10204.3092 6828.7965 88.9313 -67900.1613 -462.5618 0.0000 0.0000 21954.1293 -27474.9249 310.2928 -49429.0542 -27296.0894 309.2691 410.8127 407.1286 310029.1400 10.5302 10.0602 PRESSURE: 43087500 -63.0048 20.6121 -73.6648 20.6121 439.142 -286.393 -73.6648 -286.393 257.402 GPRESSURE: 43087500 -133.308 14.8451 -150.236 78.6776 496.121 -228.37 -75.1325 -164.69 262.947 PRESSAVG: 43087500 -37.154 -2.02843 51.3843 -2.02843 -19.5692 1.45528 51.3843 1.45528 -21.0026 GPRESSAVG: 43087500 -36.48 -1.85788 53.1505 -0.648485 -18.9715 1.02226 49.5766 1.64733 -19.239 TIMING: 43087500 CPU: 5229.52, 0.00855271/step Wall: 5229.52, 0.00855271/step, 16.4224 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43087500 1841.3077 10314.6472 6856.1353 87.6399 -67739.9546 -709.5689 0.0000 0.0000 22026.8634 -27322.9301 311.3208 -49349.7935 -27145.9811 309.2738 211.1797 208.5865 311029.2778 -25.9086 -24.8968 LDB: ============= START OF LOAD BALANCING ============== 5234.89 LDB: ============== END OF LOAD BALANCING =============== 5234.89 LDB: =============== DONE WITH MIGRATION ================ 5234.89 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5235.23 LDB: Largest compute 2882 load 0.038570 is 12.8% of average load 0.302249 LDB: Average compute 0.010271 is 3.4% of average load 0.302249 LDB: TIME 5235.23 LOAD: AVG 0.302249 MAX 0.329109 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 5235.24 LOAD: AVG 0.302249 MAX 0.329109 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 5235.24 LOAD: AVG 0.302249 MAX 0.318837 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 5235.24 LDB: =============== DONE WITH MIGRATION ================ 5235.24 Info: useSync: 1 useProxySync: 0 PRESSURE: 43088000 -530.563 -317.518 -331.628 -317.518 415.95 105.047 -331.628 105.047 170.153 GPRESSURE: 43088000 -448.077 -274.818 -204.871 -325.275 331.259 88.4236 -220.551 183.84 202.987 PRESSAVG: 43088000 -28.607 -17.6579 3.72226 -17.6579 52.8476 -22.2145 3.72226 -22.2145 1.98516 GPRESSAVG: 43088000 -29.9593 -18.163 2.9927 -18.9752 53.323 -22.3028 3.53994 -24.6986 3.24531 TIMING: 43088000 CPU: 5233.79, 0.00854353/step Wall: 5233.79, 0.00854353/step, 16.4036 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43088000 1904.2075 10422.9368 6901.5854 79.1273 -67637.5966 -606.9569 0.0000 0.0000 21950.1512 -26986.5453 310.2366 -48936.6965 -26822.8669 310.5207 18.5131 28.7229 311858.7551 8.7419 8.8696 PRESSURE: 43088500 -156.091 145.977 -0.156335 145.977 63.7058 -213.625 -0.156335 -213.625 -591.982 GPRESSURE: 43088500 -87.0446 70.329 209.467 174.939 63.8109 -219.486 -184.52 -89.8257 -633.381 PRESSAVG: 43088500 -38.755 -46.5502 24.3521 -46.5502 89.3018 -60.4915 24.3521 -60.4915 -1.73861 GPRESSAVG: 43088500 -37.4056 -45.5989 24.1243 -46.5428 89.5948 -60.7011 23.9675 -59.3358 -2.96213 TIMING: 43088500 CPU: 5238.07, 0.00857526/step Wall: 5238.07, 0.00857526/step, 16.4633 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43088500 1898.5665 10351.3673 6847.5320 89.7153 -67999.5582 -483.5416 0.0000 0.0000 22028.6300 -27267.2887 311.3458 -49295.9188 -27086.1484 310.2276 -228.1223 -218.8716 310438.7229 16.2694 16.4090 PRESSURE: 43089000 -239.444 79.4749 -352.275 79.4749 48.2959 388.247 -352.275 388.247 -467.676 GPRESSURE: 43089000 -181.804 70.1688 -268.418 -144.255 19.3675 511.331 -427.69 324.871 -396.715 PRESSAVG: 43089000 38.0404 -32.2896 35.4503 -32.2896 -15.6678 -41.8195 35.4503 -41.8195 4.8562 GPRESSAVG: 43089000 38.9078 -33.1257 35.7427 -34.5371 -17.25 -41.7898 35.3914 -42.398 4.2081 TIMING: 43089000 CPU: 5242.36, 0.00857544/step Wall: 5242.36, 0.00857544/step, 16.4625 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43089000 1820.9595 10371.9503 6827.9333 103.5261 -67280.8958 -826.8335 0.0000 0.0000 22003.3460 -26980.0141 310.9884 -48983.3601 -26807.9188 311.3216 -219.6082 -186.3839 311711.2125 9.0763 8.6220 PRESSURE: 43089500 117.789 -239.892 -255.037 -239.892 -80.7078 51.2073 -255.037 51.2073 -312.004 GPRESSURE: 43089500 93.885 -158.072 -253.096 -144.425 -69.9761 48.7288 -362.786 -176.762 -204.559 PRESSAVG: 43089500 59.8898 61.177 -17.9901 61.177 -99.5528 8.05741 -17.9901 8.05741 -13.1098 GPRESSAVG: 43089500 59.417 59.4552 -16.2716 61.5876 -98.149 6.89378 -19.277 6.65804 -13.9354 TIMING: 43089500 CPU: 5246.64, 0.00854734/step Wall: 5246.64, 0.00854734/step, 16.4073 hours remaining, 3826.585938 MB of memory in use. ENERGY: 43089500 1841.8468 10334.4886 6868.3643 87.1547 -67632.1572 -555.4893 0.0000 0.0000 21814.2491 -27241.5429 308.3158 -49055.7920 -27068.3292 311.1160 -91.6408 -60.2165 311895.4547 -17.5909 -17.5558 LDB: ============= START OF LOAD BALANCING ============== 5248.61 LDB: ============== END OF LOAD BALANCING =============== 5248.61 LDB: =============== DONE WITH MIGRATION ================ 5248.61 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5248.96 LDB: Largest compute 145 load 0.040703 is 13.5% of average load 0.300832 LDB: Average compute 0.010248 is 3.4% of average load 0.300832 LDB: TIME 5248.96 LOAD: AVG 0.300832 MAX 0.337134 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.59 MB LDB: TIME 5248.96 LOAD: AVG 0.300832 MAX 0.337134 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: TIME 5248.96 LOAD: AVG 0.300832 MAX 0.317364 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.59 MB LDB: ============== END OF LOAD BALANCING =============== 5248.97 LDB: =============== DONE WITH MIGRATION ================ 5248.97 Info: useSync: 1 useProxySync: 0 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 -289.713 -361.879 -15.8902 -361.879 -392.541 -39.5656 -15.8902 -39.5656 906.091 GPRESSURE: 43090000 -197.008 -194.506 108.623 -412.019 -462.394 -162.029 107.702 211.875 949.034 PRESSAVG: 43090000 -2.12506 11.7915 -38.6815 11.7915 94.093 34.6001 -38.6815 34.6001 52.3946 GPRESSAVG: 43090000 -2.0706 11.7982 -41.0717 12.147 94.1702 34.5148 -39.2952 35.4795 52.7068 TIMING: 43090000 CPU: 5250.94, 0.00861686/step Wall: 5250.94, 0.00861686/step, 16.5396 hours remaining, 3832.585938 MB of memory 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 1853.3077 10329.1316 6854.3439 90.5813 -67723.8919 -662.5799 0.0000 0.0000 21923.0932 -27336.0140 309.8542 -49259.1072 -27163.0866 310.1009 74.6124 96.5440 310989.4366 48.1208 48.2688 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43090000 PRESSURE: 43090500 -758.097 28.6088 484.814 28.6088 -385.458 -275.426 484.814 -275.426 -456.867 GPRESSURE: 43090500 -683.009 -63.2707 496.928 190 -290.765 -474.081 314.606 -228.88 -578.334 PRESSAVG: 43090500 12.824 -31.7887 -1.27379 -31.7887 23.6341 44.3555 -1.27379 44.3555 2.00351 GPRESSAVG: 43090500 13.3164 -32.2402 -1.43666 -31.7999 24.2023 45.0027 -0.740224 45.4223 2.19878 TIMING: 43090500 CPU: 5255.23, 0.00856911/step Wall: 5255.23, 0.00856912/step, 16.4468 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43090500 1843.7294 10457.9686 6868.7338 101.6840 -67730.8842 -698.4777 0.0000 0.0000 21974.5852 -27182.6609 310.5819 -49157.2461 -27016.9145 310.0202 -533.4739 -517.3695 311399.2647 12.8205 13.2391 PRESSURE: 43091000 -45.7317 -17.8198 -299.001 -17.8198 -185.361 -323.004 -299.001 -323.004 -223.16 GPRESSURE: 43091000 -48.7069 1.2254 -452.419 48.2296 -150.165 -293.302 -108.309 -361.474 -229.153 PRESSAVG: 43091000 18.3457 -41.5543 31.7799 -41.5543 -39.4334 69.3016 31.7799 69.3016 1.98515 GPRESSAVG: 43091000 17.916 -38.3113 32.0358 -42.8211 -39.6779 71.1206 31.8934 70.2911 2.12694 TIMING: 43091000 CPU: 5259.49, 0.00851952/step Wall: 5259.49, 0.00851952/step, 16.3504 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43091000 1882.1158 10307.8946 6863.4977 85.4578 -67991.5204 -468.4422 0.0000 0.0000 21904.9372 -27416.0595 309.5975 -49320.9967 -27242.7509 310.0688 -151.4177 -142.6748 313029.4794 -6.3675 -6.5450 LDB: ============= START OF LOAD BALANCING ============== 5262.31 LDB: ============== END OF LOAD BALANCING =============== 5262.31 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5262.31 LDB: ============= START OF LOAD BALANCING ============== 5262.65 LDB: Largest compute 2961 load 0.039585 is 13.2% of average load 0.300430 LDB: Average compute 0.010253 is 3.4% of average load 0.300430 LDB: TIME 5262.66 LOAD: AVG 0.30043 MAX 0.326329 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5262.66 LOAD: AVG 0.30043 MAX 0.326329 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5262.66 LOAD: AVG 0.30043 MAX 0.316003 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5262.66 LDB: =============== DONE WITH MIGRATION ================ 5262.67 Info: useSync: 1 useProxySync: 0 PRESSURE: 43091500 123.653 -241.751 159.371 -241.751 -923.429 111.44 159.371 111.44 146.903 GPRESSURE: 43091500 -39.6387 -394.904 184.968 -289.914 -693.46 69.0351 350 -9.96722 133.719 PRESSAVG: 43091500 23.3121 -62.7596 -31.7237 -62.7596 -12.9046 -31.7738 -31.7237 -31.7738 -19.4411 GPRESSAVG: 43091500 24.6973 -63.1289 -31.1518 -61.7007 -13.5076 -32.1146 -28.989 -29.0789 -20.9829 TIMING: 43091500 CPU: 5263.77, 0.00857141/step Wall: 5263.77, 0.00857141/step, 16.4488 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43091500 1884.1817 10349.5513 6886.7391 88.2465 -67914.9170 -482.0075 0.0000 0.0000 21928.9541 -27259.2516 309.9370 -49188.2058 -27093.3587 309.4387 -217.6243 -199.7935 311638.2521 -3.0112 -3.2644 PRESSURE: 43092000 74.946 -476.284 106.328 -476.284 306.293 -378.77 106.328 -378.77 31.7764 GPRESSURE: 43092000 183.34 -357.104 174.013 -565.285 155.385 -442.471 20.9086 -73.5097 83.8429 PRESSAVG: 43092000 48.2211 -32.7729 -53.1913 -32.7729 -27.3454 -75.6147 -53.1913 -75.6147 3.98878 GPRESSAVG: 43092000 47.1442 -33.7295 -52.4443 -33.0717 -25.8201 -75.7086 -53.4804 -73.1664 4.15749 TIMING: 43092000 CPU: 5268.08, 0.00860987/step Wall: 5268.08, 0.00860987/step, 16.5214 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43092000 1837.7019 10293.9751 6861.1616 85.9088 -67730.7659 -541.4513 0.0000 0.0000 22141.2067 -27052.2632 312.9369 -49193.4699 -26877.1291 310.8581 137.6717 140.8558 312142.9376 8.2881 8.4939 PRESSURE: 43092500 -430.532 218.253 326.228 218.253 -193.58 245.595 326.228 245.595 -125.938 GPRESSURE: 43092500 -406.632 244.197 283.332 41.7403 -157.714 152.815 421.704 53.2075 -55.1542 PRESSAVG: 43092500 -29.2884 -18.3253 37.89 -18.3253 -14.7768 -107.26 37.89 -107.26 25.6208 GPRESSAVG: 43092500 -27.8968 -18.3332 37.1623 -19.6881 -15.2038 -108.578 38.4961 -107.401 24.6052 TIMING: 43092500 CPU: 5272.36, 0.00856003/step Wall: 5272.36, 0.00856003/step, 16.4246 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43092500 1842.8725 10337.6638 6826.9310 77.6341 -67546.7478 -629.2100 0.0000 0.0000 22072.0409 -27018.8155 311.9593 -49090.8565 -26855.1206 310.8119 -250.0166 -206.5002 312556.7310 -6.1481 -6.1651 LDB: ============= START OF LOAD BALANCING ============== 5276.06 LDB: ============== END OF LOAD BALANCING =============== 5276.06 LDB: =============== DONE WITH MIGRATION ================ 5276.06 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5276.4 LDB: Largest compute 2942 load 0.039565 is 13.2% of average load 0.300293 LDB: Average compute 0.010230 is 3.4% of average load 0.300293 LDB: TIME 5276.41 LOAD: AVG 0.300293 MAX 0.323943 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5276.41 LOAD: AVG 0.300293 MAX 0.323943 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5276.41 LOAD: AVG 0.300293 MAX 0.316783 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5276.41 LDB: =============== DONE WITH MIGRATION ================ 5276.42 Info: useSync: 1 useProxySync: 0 PRESSURE: 43093000 -140.879 -445.213 39.2367 -445.213 119.305 52.188 39.2367 52.188 489.171 GPRESSURE: 43093000 -189.387 -399.756 39.8896 -264.048 108.317 113.085 -174.996 -221.827 502.69 PRESSAVG: 43093000 -2.91005 -46.4859 -39.0398 -46.4859 -8.84575 -56.1383 -39.0398 -56.1383 -12.1334 GPRESSAVG: 43093000 -2.79903 -43.6885 -39.9506 -47.6319 -9.1269 -53.9289 -39.6889 -56.6801 -10.9012 TIMING: 43093000 CPU: 5276.65, 0.00858143/step Wall: 5276.65, 0.00858143/step, 16.4644 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43093000 1837.6152 10354.0831 6818.6769 85.7635 -67474.3087 -660.8880 0.0000 0.0000 21691.7609 -27347.2971 306.5846 -49039.0580 -27178.4086 310.6460 155.8659 140.5399 311921.7427 -7.9631 -7.6090 PRESSURE: 43093500 -336.454 -472.111 -200.597 -472.111 -507.312 -60.08 -200.597 -60.08 -210.519 GPRESSURE: 43093500 -301.424 -308.83 -318.409 -519.307 -474.886 -157.435 -213.809 -233.817 -236.265 PRESSAVG: 43093500 8.62338 25.271 -72.2709 25.271 -29.2678 9.84575 -72.2709 9.84575 13.354 GPRESSAVG: 43093500 7.93202 26.4762 -73.3405 26.9669 -28.5519 8.8051 -71.5928 8.43982 12.1607 TIMING: 43093500 CPU: 5280.91, 0.00852754/step Wall: 5280.91, 0.00852754/step, 16.3598 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43093500 1911.1137 10256.9126 6811.3750 90.5464 -67884.6732 -418.2219 0.0000 0.0000 21920.0747 -27312.8727 309.8115 -49232.9475 -27145.7179 309.0438 -351.4282 -337.5252 311109.7286 -2.4301 -2.8197 PRESSURE: 43094000 -354.416 78.975 198.636 78.975 -319.165 176.033 198.636 176.033 -255.683 GPRESSURE: 43094000 -395.267 115.578 170.409 28.1179 -302.537 44.9856 255.734 241.292 -205.28 PRESSAVG: 43094000 30.3474 -41.6899 2.33351 -41.6899 -17.1207 -11.1187 2.33351 -11.1187 3.86929 GPRESSAVG: 43094000 30.3326 -39.838 2.05821 -41.581 -16.3704 -14.0889 2.57559 -10.4885 3.60978 TIMING: 43094000 CPU: 5285.19, 0.008559/step Wall: 5285.19, 0.008559/step, 16.419 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43094000 1933.7752 10572.8948 6853.3897 74.6029 -67695.8918 -784.3197 0.0000 0.0000 21837.1336 -27208.4153 308.6392 -49045.5489 -27046.1640 310.5024 -309.7545 -301.0281 310525.4959 5.6987 5.8573 LDB: ============= START OF LOAD BALANCING ============== 5289.77 LDB: ============== END OF LOAD BALANCING =============== 5289.77 LDB: =============== DONE WITH MIGRATION ================ 5289.77 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5290.12 LDB: Largest compute 1400 load 0.040957 is 13.5% of average load 0.302655 LDB: Average compute 0.010279 is 3.4% of average load 0.302655 LDB: TIME 5290.12 LOAD: AVG 0.302655 MAX 0.327343 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5290.12 LOAD: AVG 0.302655 MAX 0.327343 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5290.13 LOAD: AVG 0.302655 MAX 0.319145 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5290.13 LDB: =============== DONE WITH MIGRATION ================ 5290.13 Info: useSync: 1 useProxySync: 0 PRESSURE: 43094500 521.23 -53.1671 -308.837 -53.1671 -107.489 189.474 -308.837 189.474 -141.432 GPRESSURE: 43094500 492.648 -114.491 -435.037 -146.994 28.9486 126.404 -286.362 311.935 -218.003 PRESSAVG: 43094500 -1.08709 -51.1319 -5.38515 -51.1319 -41.8463 -60.5951 -5.38515 -60.5951 11.827 GPRESSAVG: 43094500 -0.817005 -50.9114 -4.63478 -52.462 -41.9508 -56.2392 -7.58499 -62.8077 10.2454 TIMING: 43094500 CPU: 5289.53, 0.00867598/step Wall: 5289.53, 0.00867598/step, 16.6422 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43094500 1894.1707 10331.9494 6854.6159 93.1009 -68144.0336 -360.8798 0.0000 0.0000 22028.5492 -27302.5273 311.3446 -49331.0764 -27126.9988 309.4480 90.7695 101.1979 311010.4919 -10.3688 -10.8408 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 -42.0988 32.2781 -110.362 32.2781 76.24 -496.43 -110.362 -496.43 183.86 GPRESSURE: 43095000 -1.72718 -66.6924 -48.0393 138.64 -65.7456 -538.133 -3.02282 -634.742 319.765 PRESSAVG: 43095000 -32.9376 -17.9073 5.44834 -17.9073 51.2695 -51.6598 5.44834 -51.6598 -9.34459 GPRESSAVG: 43095000 -30.7701 -18.6532 3.86974 -17.7907 49.2827 -51.4005 7.04648 -48.7778 -9.71619 TIMING: 43095000 CPU: 5293.82, 0.00858727/step Wall: 5293.82, 0.00858727/step, 16.4709 hours remaining, 3832.585938 MB of memory 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 1863.1051 10442.3047 6843.3982 86.8458 -67887.0633 -688.5331 0.0000 0.0000 21841.0159 -27498.9267 308.6941 -49339.9426 -27340.8169 310.0865 72.6671 84.0974 310474.5829 2.9958 2.9321 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43095000 PRESSURE: 43095500 -36.2723 -409.23 -264.741 -409.23 -480.388 -274.347 -264.741 -274.347 -367.318 GPRESSURE: 43095500 -95.0823 -338.066 -250.545 -361.946 -392.442 -399.341 -226.646 -35.6369 -352.965 PRESSAVG: 43095500 -4.98628 4.02044 17.7478 4.02044 57.295 30.6577 17.7478 30.6577 12.596 GPRESSAVG: 43095500 -5.18775 4.79046 19.7371 4.43311 57.552 30.3939 15.5182 30.1733 14.2434 TIMING: 43095500 CPU: 5298.1, 0.00854796/step Wall: 5298.1, 0.00854796/step, 16.3943 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43095500 1900.8555 10358.5840 6799.7600 78.4677 -67817.1601 -678.4534 0.0000 0.0000 21936.6100 -27421.3363 310.0452 -49357.9463 -27250.7276 309.6514 -294.6596 -280.1632 311528.1068 21.6349 22.2026 LDB: ============= START OF LOAD BALANCING ============== 5303.5 LDB: ============== END OF LOAD BALANCING =============== 5303.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5303.51 LDB: ============= START OF LOAD BALANCING ============== 5303.85 LDB: Largest compute 2961 load 0.040196 is 13.3% of average load 0.301306 LDB: Average compute 0.010217 is 3.4% of average load 0.301306 LDB: TIME 5303.85 LOAD: AVG 0.301306 MAX 0.332904 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5303.86 LOAD: AVG 0.301306 MAX 0.332904 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5303.86 LOAD: AVG 0.301306 MAX 0.31781 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5303.86 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5303.87 PRESSURE: 43096000 -10.1424 -386.822 205.922 -386.822 283.97 -213.207 205.922 -213.207 439.592 GPRESSURE: 43096000 49.3691 -438.628 236.37 -180.227 435.57 -106.265 155.539 -33.5725 252.044 PRESSAVG: 43096000 -42.1068 -20.5414 -26.9549 -20.5414 23.599 -63.9959 -26.9549 -63.9959 -7.86827 GPRESSAVG: 43096000 -41.5625 -20.9939 -26.9421 -21.0112 24.1103 -62.6963 -24.5632 -64.4032 -6.91198 TIMING: 43096000 CPU: 5302.41, 0.00861852/step Wall: 5302.41, 0.00861852/step, 16.5284 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43096000 1864.8491 10395.4502 6815.7822 82.0235 -67658.1816 -611.9748 0.0000 0.0000 21861.4213 -27250.6300 308.9825 -49112.0513 -27079.0634 309.8996 237.8065 245.6610 312522.9850 -8.7920 -8.1214 PRESSURE: 43096500 -281.725 89.2101 280.652 89.2101 89.461 -49.9665 280.652 -49.9665 374.951 GPRESSURE: 43096500 -289.852 150.975 364.997 216.366 146.529 -184.606 102.967 -50.6352 418.132 PRESSAVG: 43096500 22.8512 -50.2809 55.9172 -50.2809 -36.2188 -59.1843 55.9172 -59.1843 33.5664 GPRESSAVG: 43096500 23.0505 -50.9407 56.3244 -48.3089 -33.6319 -61.8765 54.3367 -56.1325 32.1774 TIMING: 43096500 CPU: 5306.71, 0.00860904/step Wall: 5306.71, 0.00860903/step, 16.509 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43096500 1828.4062 10331.7228 6779.5863 84.8813 -67793.9615 -523.9608 0.0000 0.0000 21735.9544 -27557.3713 307.2092 -49293.3257 -27385.5168 309.4709 60.8956 91.6029 310431.8760 6.7329 7.1987 PRESSURE: 43097000 690.588 -269.029 17.0317 -269.029 -93.4583 18.642 17.0317 18.642 -61.0795 GPRESSURE: 43097000 654.352 -117.98 41.6295 -375.452 -44.3119 142.675 -66.5577 -130.768 -74.0436 PRESSAVG: 43097000 28.6337 -80.2544 1.43246 -80.2544 4.53019 -72.6047 1.43246 -72.6047 -2.26555 GPRESSAVG: 43097000 26.4881 -80.387 0.0465214 -81.9359 6.37914 -70.0104 3.69753 -75.7039 -1.54573 TIMING: 43097000 CPU: 5311.06, 0.00869851/step Wall: 5311.06, 0.00869851/step, 16.6794 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43097000 1884.8122 10327.9758 6814.5847 79.7685 -67736.0618 -685.6719 0.0000 0.0000 22042.9044 -27271.6881 311.5475 -49314.5925 -27102.4293 309.8282 178.6836 178.6655 310434.3813 10.2995 10.4405 PRESSURE: 43097500 279.213 -173.749 -67.1666 -173.749 -130.169 251.98 -67.1666 251.98 -167.49 GPRESSURE: 43097500 512.989 -170.34 -80.1769 -101.315 -167.763 184.958 -429.088 131.431 -291.359 PRESSAVG: 43097500 34.8471 -19.4921 30.6916 -19.4921 -48.8495 -2.32099 30.6916 -2.32099 -41.9349 GPRESSAVG: 43097500 36.0164 -20.9591 32.1556 -18.828 -50.1586 -3.74476 28.7894 -1.16637 -42.7614 TIMING: 43097500 CPU: 5315.37, 0.0086177/step Wall: 5315.37, 0.0086177/step, 16.5232 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43097500 1882.4802 10291.1098 6833.1354 88.8295 -67924.7301 -464.0738 0.0000 0.0000 21780.6583 -27512.5908 307.8410 -49293.2491 -27347.1649 309.7464 -6.1486 17.9557 311157.6276 -18.6458 -18.9679 LDB: ============= START OF LOAD BALANCING ============== 5317.34 LDB: ============== END OF LOAD BALANCING =============== 5317.34 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5317.35 LDB: ============= START OF LOAD BALANCING ============== 5317.69 LDB: Largest compute 89 load 0.040900 is 13.5% of average load 0.302110 LDB: Average compute 0.010265 is 3.4% of average load 0.302110 LDB: TIME 5317.7 LOAD: AVG 0.30211 MAX 0.332549 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5317.7 LOAD: AVG 0.30211 MAX 0.332549 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5317.7 LOAD: AVG 0.30211 MAX 0.318543 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5317.7 LDB: =============== DONE WITH MIGRATION ================ 5317.71 Info: useSync: 1 useProxySync: 0 PRESSURE: 43098000 163.915 -57.4169 62.4942 -57.4169 -330.893 229.322 62.4942 229.322 33.7053 GPRESSURE: 43098000 260.224 118.717 29.9504 141.116 -390.874 -18.0553 191.378 180.177 38.4045 PRESSAVG: 43098000 93.8817 10.3702 -0.549866 10.3702 -108.665 -76.1843 -0.549866 -76.1843 -6.70921 GPRESSAVG: 43098000 94.0189 10.7086 -0.148314 11.1119 -106.49 -77.2028 1.05385 -77.4421 -8.39442 TIMING: 43098000 CPU: 5319.67, 0.00860417/step Wall: 5319.67, 0.00860417/step, 16.4961 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43098000 1854.9264 10380.9365 6852.6751 76.8116 -67663.4530 -772.7226 0.0000 0.0000 21811.0358 -27459.7902 308.2704 -49270.8260 -27288.2306 309.3683 -44.4244 -30.7486 311377.9335 -7.1640 -6.9553 PRESSURE: 43098500 76.0017 147.505 -492.875 147.505 -149.48 171.195 -492.875 171.195 -104.366 GPRESSURE: 43098500 128.219 53.3645 -354.944 109.1 -177.282 39.1437 -598.572 131.894 -161.894 PRESSAVG: 43098500 57.1027 -31.1882 4.22293 -31.1882 -16.8212 22.589 4.22293 22.589 22.0734 GPRESSAVG: 43098500 57.9271 -31.1665 4.14342 -32.6354 -17.929 22.7439 7.00772 22.6376 22.2764 TIMING: 43098500 CPU: 5323.92, 0.00850277/step Wall: 5323.92, 0.00850277/step, 16.3005 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43098500 1927.0799 10289.1869 6843.2775 82.3938 -67597.9946 -802.7018 0.0000 0.0000 21993.9085 -27264.8498 310.8550 -49258.7583 -27088.3486 310.0966 -59.2814 -70.3188 310317.0647 20.7849 20.7582 PRESSURE: 43099000 108.025 127.112 50.2469 127.112 -596.61 87.0607 50.2469 87.0607 -479.373 GPRESSURE: 43099000 -62.5817 203.723 136.127 166.842 -429.189 129.692 144.807 147.23 -404.988 PRESSAVG: 43099000 77.1225 -3.12185 2.53175 -3.12185 -44.8174 35.2489 2.53175 35.2489 27.705 GPRESSAVG: 43099000 78.2693 -3.56746 3.20141 -2.6258 -44.9897 36.003 1.73702 34.6438 25.4641 TIMING: 43099000 CPU: 5328.22, 0.00859591/step Wall: 5328.22, 0.00859591/step, 16.4779 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43099000 1862.5802 10374.4192 6796.5810 82.7594 -67643.1737 -722.3571 0.0000 0.0000 22060.7500 -27188.4409 311.7998 -49249.1910 -27010.8329 311.0496 -322.6529 -298.9195 310059.0925 20.0034 19.5812 LDB: ============= START OF LOAD BALANCING ============== 5331.06 LDB: ============== END OF LOAD BALANCING =============== 5331.06 LDB: =============== DONE WITH MIGRATION ================ 5331.06 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5331.4 LDB: Largest compute 3258 load 0.040553 is 13.4% of average load 0.302341 LDB: Average compute 0.010277 is 3.4% of average load 0.302341 LDB: TIME 5331.41 LOAD: AVG 0.302341 MAX 0.325682 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5331.41 LOAD: AVG 0.302341 MAX 0.325682 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5331.41 LOAD: AVG 0.302341 MAX 0.318718 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5331.42 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5331.42 PRESSURE: 43099500 -127.381 212.214 -360.476 212.214 -499.686 53.2854 -360.476 53.2854 -530.89 GPRESSURE: 43099500 -62.676 123.851 -100.402 141.999 -455.914 187.057 -368.457 -49.938 -607.41 PRESSAVG: 43099500 8.24523 0.635073 -10.5602 0.635073 -10.2241 2.61548 -10.5602 2.61548 -3.96517 GPRESSAVG: 43099500 8.33074 2.45949 -10.4131 3.3859 -11.4384 2.35543 -9.31583 2.20981 -2.00995 TIMING: 43099500 CPU: 5332.53, 0.00861187/step Wall: 5332.53, 0.00861187/step, 16.5073 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43099500 1904.5945 10488.6632 6811.2328 94.5968 -67448.9174 -859.3832 0.0000 0.0000 22048.3161 -26960.8971 311.6240 -49009.2132 -26784.6036 312.5846 -385.9859 -375.3334 311903.4634 -1.9813 -1.7059 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 163.343 316.381 -18.4594 316.381 414.755 474.817 -18.4594 474.817 -175.282 GPRESSURE: 43100000 182.759 357.84 117.641 50.7384 422.503 345.513 66.1482 565.914 -131.442 PRESSAVG: 43100000 -0.0587335 -80.6491 65.6889 -80.6491 -33.6635 13.1277 65.6889 13.1277 -29.7063 GPRESSAVG: 43100000 0.0887876 -81.627 65.5699 -80.1977 -32.9034 10.6865 63.4608 14.6388 -30.1106 TIMING: 43100000 CPU: 5336.95, 0.00884577/step Wall: 5336.95, 0.00884577/step, 16.9544 hours remaining, 3832.585938 MB of memory 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 1919.7290 10256.4885 6813.4153 74.7004 -67623.0218 -710.9904 0.0000 0.0000 22083.8297 -27185.8493 312.1260 -49269.6789 -27008.3739 311.9072 134.2720 157.9402 310677.0487 -21.1429 -20.9751 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43100000 PRESSURE: 43100500 132.592 -11.7586 42.8182 -11.7586 325.904 -32.741 42.8182 -32.741 422.096 GPRESSURE: 43100500 273.364 191.605 -28.9887 -159.915 310.329 -52.0206 72.1131 -182.558 350.139 PRESSAVG: 43100500 28.9863 14.6295 -3.53449 14.6295 -31.4866 31.4871 -3.53449 31.4871 -1.09366 GPRESSAVG: 43100500 30.6231 15.4649 -4.09623 17.1436 -30.151 33.2308 -3.55723 33.356 0.488043 TIMING: 43100500 CPU: 5341.25, 0.00860356/step Wall: 5341.25, 0.00860356/step, 16.489 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43100500 1939.2139 10410.2260 6854.9429 93.2322 -68021.0814 -413.6783 0.0000 0.0000 22059.7965 -27077.3481 311.7863 -49137.1446 -26902.3626 311.7509 293.5306 311.2777 309933.8468 -1.1980 0.3200 LDB: ============= START OF LOAD BALANCING ============== 5344.94 LDB: ============== END OF LOAD BALANCING =============== 5344.94 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5344.94 LDB: ============= START OF LOAD BALANCING ============== 5345.29 LDB: Largest compute 128 load 0.040205 is 13.4% of average load 0.300714 LDB: Average compute 0.010244 is 3.4% of average load 0.300714 LDB: TIME 5345.29 LOAD: AVG 0.300714 MAX 0.331014 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5345.29 LOAD: AVG 0.300714 MAX 0.331014 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5345.3 LOAD: AVG 0.300714 MAX 0.316926 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5345.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5345.3 PRESSURE: 43101000 -131.017 -32.7327 -197.229 -32.7327 336.31 150.81 -197.229 150.81 537.673 GPRESSURE: 43101000 -39.6274 -67.8382 -394.834 41.1489 370.832 -159.293 -99.6708 429.42 497.604 PRESSAVG: 43101000 11.6934 32.0067 28.2054 32.0067 -59.3586 17.0214 28.2054 17.0214 2.18162 GPRESSAVG: 43101000 14.3158 33.5072 28.459 28.4306 -59.5599 16.0058 28.6505 19.6489 0.721756 TIMING: 43101000 CPU: 5345.55, 0.00858905/step Wall: 5345.55, 0.00858904/step, 16.4599 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43101000 1850.2214 10351.4936 6882.4910 87.5149 -67894.9483 -509.6684 0.0000 0.0000 22059.5412 -27173.3547 311.7827 -49232.8958 -27004.9439 311.7097 247.6554 276.2696 311372.6125 -15.1612 -14.8408 PRESSURE: 43101500 80.5721 172.888 31.8776 172.888 139.596 284.386 31.8776 284.386 203.985 GPRESSURE: 43101500 108.187 97.7824 254.856 144.092 234.908 296.744 -228.963 102.622 144.328 PRESSAVG: 43101500 73.5401 11.373 12.9278 11.373 -27.3277 9.62478 12.9278 9.62478 24.7482 GPRESSAVG: 43101500 74.5695 12.7549 14.5686 8.87938 -29.9016 10.2144 13.2053 10.1866 23.7291 TIMING: 43101500 CPU: 5349.82, 0.00855277/step Wall: 5349.82, 0.00855277/step, 16.3892 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43101500 1804.6080 10321.3237 6804.4162 76.3676 -67596.8199 -704.6920 0.0000 0.0000 22004.3387 -27290.4575 311.0025 -49294.7962 -27111.1890 311.0472 141.3846 162.4742 310450.1595 23.6535 22.7990 PRESSURE: 43102000 647.702 -145.051 133.388 -145.051 -512.432 -170.732 133.388 -170.732 362.09 GPRESSURE: 43102000 607.426 -151.896 131.304 -189.937 -378.58 -82.2302 172.191 38.7496 310.833 PRESSAVG: 43102000 115.687 -44.1418 36.2277 -44.1418 -115.805 18.1938 36.2277 18.1938 -4.97552 GPRESSAVG: 43102000 113.808 -43.6992 35.585 -42.052 -116.253 18.2613 36.6519 18.0806 -4.36889 TIMING: 43102000 CPU: 5354.08, 0.00851263/step Wall: 5354.08, 0.00851264/step, 16.3112 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43102000 1875.1384 10348.5851 6848.4488 95.6252 -67874.2068 -571.9708 0.0000 0.0000 22095.1995 -27183.1805 312.2867 -49278.3801 -27012.0497 310.9325 165.7869 179.8933 309819.4003 -1.6979 -2.2713 LDB: ============= START OF LOAD BALANCING ============== 5358.6 LDB: ============== END OF LOAD BALANCING =============== 5358.6 LDB: =============== DONE WITH MIGRATION ================ 5358.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5358.94 LDB: Largest compute 1532 load 0.038667 is 12.8% of average load 0.301679 LDB: Average compute 0.010251 is 3.4% of average load 0.301679 LDB: TIME 5358.94 LOAD: AVG 0.301679 MAX 0.321589 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5358.95 LOAD: AVG 0.301679 MAX 0.321589 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5358.95 LOAD: AVG 0.301679 MAX 0.318239 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5358.95 LDB: =============== DONE WITH MIGRATION ================ 5358.95 Info: useSync: 1 useProxySync: 0 PRESSURE: 43102500 -127.467 -155.469 212.421 -155.469 257.049 137.39 212.421 137.39 697.809 GPRESSURE: 43102500 -66.3807 -205.531 96.0083 -97.2896 261.402 171.965 320.344 0.656259 739.697 PRESSAVG: 43102500 66.5522 -17.7836 6.20177 -17.7836 -55.5144 28.6065 6.20177 28.6065 -17.8489 GPRESSAVG: 43102500 65.6542 -17.8169 6.72849 -18.2623 -55.2912 28.5909 6.13668 29.0946 -18.5739 TIMING: 43102500 CPU: 5358.35, 0.0085371/step Wall: 5358.35, 0.0085371/step, 16.3568 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43102500 1818.5036 10179.6298 6845.1453 86.4176 -67786.4558 -473.5004 0.0000 0.0000 22159.7199 -27170.5399 313.1986 -49330.2598 -26992.0987 310.9135 275.7973 311.5731 310852.2130 -2.2704 -2.7370 PRESSURE: 43103000 618.845 -62.7371 33.7818 -62.7371 -56.6852 -224.509 33.7818 -224.509 190.448 GPRESSURE: 43103000 586.059 68.4004 145.585 -54.4346 12.9579 -224.774 -34.1622 -24.757 215.248 PRESSAVG: 43103000 106.934 -54.5809 -0.714753 -54.5809 -64.4428 21.8696 -0.714753 21.8696 -17.7005 GPRESSAVG: 43103000 107.084 -53.2662 -0.493936 -53.6918 -64.3599 22.6024 -0.516141 22.62 -18.0567 TIMING: 43103000 CPU: 5362.66, 0.00861949/step Wall: 5362.66, 0.00861949/step, 16.5135 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43103000 1830.6118 10239.2468 6838.9059 88.6907 -67836.1573 -580.9389 0.0000 0.0000 21823.9268 -27595.7142 308.4526 -49419.6411 -27421.7493 308.8598 250.8692 271.4216 311202.6687 8.2635 8.2225 PRESSURE: 43103500 8.08499 -90.7168 15.3962 -90.7168 -362.506 -320.431 15.3962 -320.431 -40.032 GPRESSURE: 43103500 24.1138 -297.102 -121.323 -42.0559 -372.366 -108.484 -128.683 -347.443 -22.8844 PRESSAVG: 43103500 55.231 -1.79606 -0.36822 -1.79606 -28.3216 55.965 -0.36822 55.965 9.79849 GPRESSAVG: 43103500 55.2388 -0.00523978 -0.412374 -2.00199 -28.5118 56.4889 -0.037854 57.5599 9.90105 TIMING: 43103500 CPU: 5367, 0.00867597/step Wall: 5367, 0.00867597/step, 16.6205 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43103500 1875.3267 10361.3770 6789.9552 93.3450 -67817.3089 -494.7463 0.0000 0.0000 21899.9586 -27292.0927 309.5272 -49192.0513 -27120.7577 309.4100 -131.4843 -123.7122 311664.0014 12.2360 12.2094 LDB: ============= START OF LOAD BALANCING ============== 5372.45 LDB: ============== END OF LOAD BALANCING =============== 5372.45 LDB: =============== DONE WITH MIGRATION ================ 5372.45 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5372.79 LDB: Largest compute 121 load 0.040145 is 13.4% of average load 0.299708 LDB: Average compute 0.010204 is 3.4% of average load 0.299708 LDB: TIME 5372.8 LOAD: AVG 0.299708 MAX 0.332688 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5372.8 LOAD: AVG 0.299708 MAX 0.332688 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5372.8 LOAD: AVG 0.299708 MAX 0.316054 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5372.8 LDB: =============== DONE WITH MIGRATION ================ 5372.81 Info: useSync: 1 useProxySync: 0 PRESSURE: 43104000 862.082 -240.023 -233.853 -240.023 425.781 -35.5373 -233.853 -35.5373 400.993 GPRESSURE: 43104000 664.675 -124.458 -242.449 -111.788 449.247 -39.4155 -111.265 65.9886 610.366 PRESSAVG: 43104000 -27.9951 -120.744 -83.5953 -120.744 -4.6964 -40.724 -83.5953 -40.724 20.7413 GPRESSAVG: 43104000 -28.7338 -119.747 -84.2778 -121.182 -2.08235 -40.7887 -83.9141 -42.2757 20.177 TIMING: 43104000 CPU: 5371.34, 0.00869674/step Wall: 5371.34, 0.00869674/step, 16.6591 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43104000 1844.4455 10232.9860 6884.1601 84.9344 -67785.7881 -418.7696 0.0000 0.0000 21955.9492 -27202.0825 310.3185 -49158.0317 -27030.1376 309.4856 562.9519 574.7630 312245.7621 -3.9834 -3.5464 PRESSURE: 43104500 -776.508 -72.9472 13.7016 -72.9472 100.455 153.3 13.7016 153.3 -39.9819 GPRESSURE: 43104500 -669.595 57.6139 42.8187 -93.3065 87.2818 -4.11169 83.7877 583.323 -73.4174 PRESSAVG: 43104500 46.8772 -18.7468 -5.20125 -18.7468 -47.0314 8.06381 -5.20125 8.06381 8.03596 GPRESSAVG: 43104500 48.6259 -19.4569 -2.96087 -19.256 -46.1374 6.41729 -5.39795 6.74975 9.00585 TIMING: 43104500 CPU: 5375.61, 0.00853668/step Wall: 5375.61, 0.00853668/step, 16.3513 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43104500 1873.5449 10512.3176 6843.5681 72.2324 -67451.3201 -854.8633 0.0000 0.0000 21806.7284 -27197.7921 308.2095 -49004.5205 -27025.1905 310.7933 -238.6781 -218.5767 312555.0267 2.6273 3.8314 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 -182.051 323.933 -43.5987 323.933 -551.983 -120.276 -43.5987 -120.276 -331.881 GPRESSURE: 43105000 -45.04 290.419 76.095 352.638 -703.118 -37.5312 -13.8951 -114.014 -276.783 PRESSAVG: 43105000 41.9943 -2.59974 44.1252 -2.59974 -2.48288 -66.4748 44.1252 -66.4748 16.5512 GPRESSAVG: 43105000 40.8683 -4.54377 43.1765 -3.12115 -1.43882 -65.0901 44.4951 -66.444 17.6512 TIMING: 43105000 CPU: 5379.97, 0.00870631/step Wall: 5379.97, 0.00870631/step, 16.675 hours remaining, 3832.585938 MB of memory 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 1886.1832 10582.2717 6837.5896 74.2285 -67816.9063 -624.8736 0.0000 0.0000 22102.6956 -26958.8113 312.3926 -49061.5069 -26793.8348 311.3902 -355.3049 -341.6473 311937.8896 18.6875 19.0269 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43105000 PRESSURE: 43105500 750.8 489.505 -5.61561 489.505 166.435 196.966 -5.61561 196.966 -134.542 GPRESSURE: 43105500 707.323 304.759 -5.35911 249.359 157.41 112.291 1.37864 231.418 42.5327 PRESSAVG: 43105500 45.8808 6.79138 53.9274 6.79138 -4.83722 -5.94271 53.9274 -5.94271 15.2222 GPRESSAVG: 43105500 46.0452 6.34596 52.0861 8.31665 -5.0337 -6.09239 53.8214 -6.30678 15.1509 TIMING: 43105500 CPU: 5384.3, 0.00867228/step Wall: 5384.3, 0.00867228/step, 16.6086 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43105500 1867.5972 10374.3944 6844.9646 84.1118 -67859.7587 -386.9331 0.0000 0.0000 22045.8155 -27029.8084 311.5887 -49075.6238 -26848.6536 311.8776 260.8978 302.4219 311329.5997 18.7552 18.7208 LDB: ============= START OF LOAD BALANCING ============== 5386.28 LDB: ============== END OF LOAD BALANCING =============== 5386.28 LDB: =============== DONE WITH MIGRATION ================ 5386.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5386.63 LDB: Largest compute 2865 load 0.039228 is 13.1% of average load 0.300361 LDB: Average compute 0.010256 is 3.4% of average load 0.300361 LDB: TIME 5386.63 LOAD: AVG 0.300361 MAX 0.328128 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5386.63 LOAD: AVG 0.300361 MAX 0.328128 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5386.64 LOAD: AVG 0.300361 MAX 0.316762 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5386.64 LDB: =============== DONE WITH MIGRATION ================ 5386.64 Info: useSync: 1 useProxySync: 0 PRESSURE: 43106000 70.8867 -28.5521 254.543 -28.5521 -88.5966 140.955 254.543 140.955 119.835 GPRESSURE: 43106000 -55.6609 -153.29 219.616 103.249 195.827 163.221 260.365 170.175 32.7722 PRESSAVG: 43106000 -21.4297 -21.7509 -19.2195 -21.7509 -10.4848 9.65895 -19.2195 9.65895 13.7683 GPRESSAVG: 43106000 -21.3919 -20.9693 -19.2468 -22.3989 -9.18406 9.74342 -19.5834 9.38542 13.849 TIMING: 43106000 CPU: 5388.58, 0.00856466/step Wall: 5388.58, 0.00856466/step, 16.4013 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43106000 1887.3108 10348.4912 6816.0275 96.9753 -67941.5159 -457.3017 0.0000 0.0000 22034.6748 -27215.3380 311.4312 -49250.0128 -27045.8958 311.5087 34.0416 57.6460 310961.9527 -6.0487 -5.5756 PRESSURE: 43106500 158.417 156.923 -376.192 156.923 -52.6284 -482.853 -376.192 -482.853 442.349 GPRESSURE: 43106500 169.508 179.674 -312.531 -45.0883 6.57391 -280.228 -234.485 -554.257 382.43 PRESSAVG: 43106500 -13.5293 3.82693 -39.9943 3.82693 5.03205 -65.6078 -39.9943 -65.6078 -23.0161 GPRESSAVG: 43106500 -13.5753 4.66686 -39.8729 3.15368 5.24062 -65.2288 -41.0093 -65.9724 -22.5342 TIMING: 43106500 CPU: 5392.9, 0.008626/step Wall: 5392.9, 0.008626/step, 16.5176 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43106500 1875.5115 10371.1653 6834.3846 90.5300 -67588.7919 -593.8036 0.0000 0.0000 21910.3729 -27100.6311 309.6744 -49011.0040 -26934.0086 311.0384 182.7126 186.1707 311038.3578 -10.5044 -10.2896 PRESSURE: 43107000 154.353 557.521 -521.098 557.521 243.668 43.7687 -521.098 43.7687 142.209 GPRESSURE: 43107000 212.707 396.24 -585.46 304.489 223.05 35.3198 -365.11 -143.764 123.899 PRESSAVG: 43107000 7.39889 -8.50075 -15.1119 -8.50075 16.6246 -18.3156 -15.1119 -18.3156 27.6019 GPRESSAVG: 43107000 7.40178 -10.9247 -14.2298 -7.10268 17.1401 -18.4366 -14.0586 -18.0858 29.0009 TIMING: 43107000 CPU: 5397.2, 0.00859788/step Wall: 5397.2, 0.00859787/step, 16.4625 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43107000 1815.6622 10272.5993 6833.1431 84.3724 -67641.5765 -664.2749 0.0000 0.0000 22069.1901 -27230.8843 311.9190 -49300.0744 -27064.1040 310.8930 180.0768 186.5524 310876.7782 17.2085 17.8476 LDB: ============= START OF LOAD BALANCING ============== 5400.04 LDB: ============== END OF LOAD BALANCING =============== 5400.04 LDB: =============== DONE WITH MIGRATION ================ 5400.04 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5400.39 LDB: Largest compute 3327 load 0.041018 is 13.6% of average load 0.301539 LDB: Average compute 0.010266 is 3.4% of average load 0.301539 LDB: TIME 5400.39 LOAD: AVG 0.301539 MAX 0.33538 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5400.39 LOAD: AVG 0.301539 MAX 0.33538 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5400.39 LOAD: AVG 0.301539 MAX 0.318123 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5400.4 LDB: =============== DONE WITH MIGRATION ================ 5400.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43107500 -234.932 -201.819 -318.969 -201.819 -271.99 -84.5829 -318.969 -84.5829 -384.995 GPRESSURE: 43107500 -195.497 -134.297 -366.708 -36.8997 -196.227 -133.662 -231.015 -89.3535 -398.484 PRESSAVG: 43107500 -37.1107 21.9355 -6.5104 21.9355 111.669 -28.2387 -6.5104 -28.2387 -13.293 GPRESSAVG: 43107500 -36.127 22.5591 -5.22291 22.3357 111.838 -29.4797 -8.55851 -25.1672 -14.7966 TIMING: 43107500 CPU: 5401.49, 0.0085836/step Wall: 5401.49, 0.0085836/step, 16.434 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43107500 1898.4430 10315.4328 6788.3947 75.5903 -67785.9854 -655.9693 0.0000 0.0000 22072.5841 -27291.5098 311.9670 -49364.0939 -27123.5072 310.6155 -297.3055 -263.4026 310971.9542 20.4219 20.3046 PRESSURE: 43108000 261.079 41.6915 292.439 41.6915 316.543 -330.087 292.439 -330.087 -159.744 GPRESSURE: 43108000 158.097 140.415 394.971 -238.423 480.182 -225.134 215.359 -246.296 -216.691 PRESSAVG: 43108000 13.8768 58.8609 -40.461 58.8609 14.2963 -59.6393 -40.461 -59.6393 30.7074 GPRESSAVG: 43108000 13.8545 57.8914 -42.429 60.5599 12.3049 -58.074 -40.0813 -59.6166 32.1781 TIMING: 43108000 CPU: 5405.77, 0.00856194/step Wall: 5405.77, 0.00856194/step, 16.3914 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43108000 1891.8060 10310.6617 6841.7658 80.4399 -67713.3255 -653.2353 0.0000 0.0000 22019.7941 -27222.0934 311.2209 -49241.8875 -27047.7631 310.2876 139.2929 140.5290 310013.8439 19.6268 19.4458 PRESSURE: 43108500 -309.865 156.38 -330.114 156.38 401.899 329.326 -330.114 329.326 -104.09 GPRESSURE: 43108500 -239.539 110.024 -296.731 110.64 323.902 324.061 -146.321 315.002 -11.3276 PRESSAVG: 43108500 -27.7259 -27.5172 24.6154 -27.5172 8.10087 -77.7161 24.6154 -77.7161 -3.49457 GPRESSAVG: 43108500 -28.3995 -25.6385 24.3651 -30.3203 7.20371 -79.857 24.2716 -75.4675 -4.7003 TIMING: 43108500 CPU: 5410.06, 0.00858449/step Wall: 5410.06, 0.00858449/step, 16.4333 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43108500 1901.6893 10346.3587 6844.5984 77.3125 -67457.5028 -660.9527 0.0000 0.0000 21971.3686 -26977.1281 310.5365 -48948.4967 -26793.0599 311.7579 -4.0184 24.3451 310495.9270 -7.7065 -8.6320 LDB: ============= START OF LOAD BALANCING ============== 5413.75 LDB: ============== END OF LOAD BALANCING =============== 5413.75 LDB: =============== DONE WITH MIGRATION ================ 5413.76 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5414.1 LDB: Largest compute 130 load 0.039064 is 13.0% of average load 0.301602 LDB: Average compute 0.010286 is 3.4% of average load 0.301602 LDB: TIME 5414.1 LOAD: AVG 0.301602 MAX 0.329714 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5414.11 LOAD: AVG 0.301602 MAX 0.329714 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5414.11 LOAD: AVG 0.301602 MAX 0.318188 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5414.11 LDB: =============== DONE WITH MIGRATION ================ 5414.11 Info: useSync: 1 useProxySync: 0 PRESSURE: 43109000 -969.731 45.6943 -180.104 45.6943 -134.063 -583.166 -180.104 -583.166 -205.824 GPRESSURE: 43109000 -816.06 -5.969 -313.981 114.898 -185.518 -502.654 -142.39 -519.683 -332.775 PRESSAVG: 43109000 -41.7457 14.3745 -73.0583 14.3745 10.7391 32.2647 -73.0583 32.2647 13.4293 GPRESSAVG: 43109000 -41.2523 12.1277 -73.4416 15.0979 10.6427 32.2153 -72.5411 30.078 13.8009 TIMING: 43109000 CPU: 5414.37, 0.00860823/step Wall: 5414.37, 0.00860823/step, 16.4776 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43109000 1863.1564 10397.2945 6827.1118 87.4154 -67489.7141 -792.5745 0.0000 0.0000 22177.8743 -26929.4362 313.4552 -49107.3105 -26756.6744 312.2695 -436.5394 -444.7847 310184.6664 -5.8591 -5.6029 PRESSURE: 43109500 -352.056 67.4966 48.791 67.4966 292.539 -366.798 48.791 -366.798 163.261 GPRESSURE: 43109500 -80.1446 176.308 46.7999 96.7454 182.419 -224.92 182.767 -421.357 61.2213 PRESSAVG: 43109500 -76.5639 -30.9342 -29.4367 -30.9342 88.9273 -36.7815 -29.4367 -36.7815 0.606993 GPRESSAVG: 43109500 -75.0676 -29.9808 -29.6246 -27.1401 86.9713 -35.6166 -28.4744 -38.8038 0.597339 TIMING: 43109500 CPU: 5418.7, 0.00867417/step Wall: 5418.7, 0.00867417/step, 16.6026 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43109500 1847.9314 10207.2899 6858.0343 73.9558 -67970.0107 -334.8276 0.0000 0.0000 22076.8777 -27240.7493 312.0277 -49317.6269 -27072.0637 311.7251 34.5816 54.4985 310202.4074 4.3235 4.1670 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 -848.391 -390.565 -68.2794 -390.565 -589.734 209.988 -68.2794 209.988 286.349 GPRESSURE: 43110000 -895.349 -207.515 -87.0421 -283.913 -496.075 240.291 -386.335 102.238 341.423 PRESSAVG: 43110000 -13.037 -39.5946 -16.6998 -39.5946 41.2393 33.581 -16.6998 33.581 0.147124 GPRESSAVG: 43110000 -12.1783 -40.0279 -17.0413 -40.782 42.079 33.9219 -19.6359 32.8757 -0.0992947 TIMING: 43110000 CPU: 5423.03, 0.00864695/step Wall: 5423.03, 0.00864695/step, 16.5493 hours remaining, 3832.585938 MB of memory 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 1832.6823 10208.2264 6762.1452 71.0010 -67366.3860 -841.6122 0.0000 0.0000 22096.7215 -27237.2219 312.3082 -49333.9434 -27046.3511 310.5233 -383.9253 -350.0004 311855.3056 9.4498 9.9338 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43110000 LDB: ============= START OF LOAD BALANCING ============== 5427.57 LDB: ============== END OF LOAD BALANCING =============== 5427.57 LDB: =============== DONE WITH MIGRATION ================ 5427.58 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5427.92 LDB: Largest compute 98 load 0.038906 is 12.9% of average load 0.301516 LDB: Average compute 0.010272 is 3.4% of average load 0.301516 LDB: TIME 5427.92 LOAD: AVG 0.301516 MAX 0.330632 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5427.93 LOAD: AVG 0.301516 MAX 0.330632 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5427.93 LOAD: AVG 0.301516 MAX 0.317935 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5427.93 LDB: =============== DONE WITH MIGRATION ================ 5427.94 Info: useSync: 1 useProxySync: 0 PRESSURE: 43110500 4.09504 12.467 -148.979 12.467 -653.554 -61.3361 -148.979 -61.3361 579.449 GPRESSURE: 43110500 176.935 -35.727 -305.531 -130.279 -708.466 -149.075 -65.7296 141.917 528.452 PRESSAVG: 43110500 -67.0293 -37.971 -37.8444 -37.971 29.9307 14.6716 -37.8444 14.6716 -12.1706 GPRESSAVG: 43110500 -66.6961 -37.9676 -38.2468 -37.9973 29.9994 14.9996 -37.7314 15.8981 -11.8604 TIMING: 43110500 CPU: 5427.31, 0.00857501/step Wall: 5427.31, 0.00857501/step, 16.4104 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43110500 1873.0673 10399.8942 6831.4934 72.3492 -67814.4084 -621.2826 0.0000 0.0000 22089.6532 -27169.2337 312.2083 -49258.8868 -26995.2552 311.1517 -23.3365 -1.0265 309983.7119 -16.4231 -16.1857 PRESSURE: 43111000 80.8904 39.8088 272.828 39.8088 -230.244 -396.086 272.828 -396.086 -54.357 GPRESSURE: 43111000 161.171 25.109 74.9708 -78.5568 -384.289 -326.109 294.034 -454.874 114.753 PRESSAVG: 43111000 -22.3338 9.52963 5.79222 9.52963 58.2429 -51.7729 5.79222 -51.7729 -7.19921 GPRESSAVG: 43111000 -22.9482 8.37249 5.88571 8.14319 58.6768 -52.4021 5.09552 -52.0268 -7.14541 TIMING: 43111000 CPU: 5431.53, 0.00843662/step Wall: 5431.53, 0.00843662/step, 16.1444 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43111000 1954.1593 10304.6154 6822.3054 73.1429 -67846.2823 -565.2256 0.0000 0.0000 22157.5660 -27099.7188 313.1681 -49257.2848 -26930.4925 311.7797 -67.9035 -36.1217 310149.5697 9.5700 9.5277 PRESSURE: 43111500 522.54 48.0328 -319.372 48.0328 -144.075 11.6414 -319.372 11.6414 -502.306 GPRESSURE: 43111500 399.171 -41.2578 -391.722 19.357 -177.221 -190.346 -316.275 -52.2636 -317.083 PRESSAVG: 43111500 -6.77665 68.3244 -15.0662 68.3244 6.09081 -60.1508 -15.0662 -60.1508 17.9907 GPRESSAVG: 43111500 -6.17448 68.0848 -13.4918 69.3588 4.34801 -59.5215 -16.3689 -59.2511 19.1228 TIMING: 43111500 CPU: 5435.79, 0.00851145/step Wall: 5435.79, 0.00851145/step, 16.2864 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43111500 1930.9793 10469.4998 6829.6221 76.2846 -67788.9535 -527.8888 0.0000 0.0000 22093.3113 -26917.1452 312.2600 -49010.4565 -26746.2021 312.1521 -41.2804 -31.7110 311133.7347 5.7683 5.7654 LDB: ============= START OF LOAD BALANCING ============== 5441.18 LDB: ============== END OF LOAD BALANCING =============== 5441.18 LDB: =============== DONE WITH MIGRATION ================ 5441.18 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5441.52 LDB: Largest compute 3191 load 0.038005 is 12.6% of average load 0.301651 LDB: Average compute 0.010281 is 3.4% of average load 0.301651 LDB: TIME 5441.52 LOAD: AVG 0.301651 MAX 0.32621 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5441.53 LOAD: AVG 0.301651 MAX 0.32621 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5441.53 LOAD: AVG 0.301651 MAX 0.318063 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5441.53 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5441.53 PRESSURE: 43112000 -298.111 203.476 -84.0775 203.476 -602.453 -192.831 -84.0775 -192.831 497.164 GPRESSURE: 43112000 -191.167 264.561 -86.6739 216.763 -485.422 -277.31 -201.671 12.3504 324.673 PRESSAVG: 43112000 -36.7986 37.4985 -38.3364 37.4985 7.24826 -14.2756 -38.3364 -14.2756 38.2876 GPRESSAVG: 43112000 -37.4187 38.448 -38.9217 39.2616 7.97501 -14.8599 -37.0374 -14.4587 38.9335 TIMING: 43112000 CPU: 5440.07, 0.00856794/step Wall: 5440.07, 0.00856794/step, 16.3933 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43112000 1851.9784 10451.0158 6829.4686 78.2033 -67762.7373 -561.9128 0.0000 0.0000 21901.5246 -27212.4593 309.5493 -49113.9839 -27041.5713 311.5007 -134.4667 -117.3053 311571.2673 2.9124 3.1633 PRESSURE: 43112500 -435.899 376.062 -31.1781 376.062 71.9807 348.445 -31.1781 348.445 -212.041 GPRESSURE: 43112500 -193.811 212.601 18.1059 197.374 -71.0372 431.235 -153.368 391.999 -207.364 PRESSAVG: 43112500 99.4699 6.13041 -34.8577 6.13041 -99.6635 23.0149 -34.8577 23.0149 15.9329 GPRESSAVG: 43112500 99.8133 8.66742 -34.4584 5.64615 -98.2761 23.1261 -33.9564 23.8286 16.5407 TIMING: 43112500 CPU: 5444.31, 0.00848597/step Wall: 5444.31, 0.00848596/step, 16.2353 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43112500 1872.9936 10492.0003 6863.3997 88.6781 -67466.7205 -847.5631 0.0000 0.0000 21862.0243 -27135.1875 308.9910 -48997.2118 -26957.9909 310.4810 -191.9864 -157.4041 310706.4170 5.2464 6.0260 PRESSURE: 43113000 -498.253 155.05 -82.7281 155.05 -10.5232 53.9258 -82.7281 53.9258 -108.671 GPRESSURE: 43113000 -461.91 94.1183 -38.4051 164.88 -102.865 143.276 -261.605 222.931 -8.03444 PRESSAVG: 43113000 86.0868 21.1854 -20.5122 21.1854 -53.663 -6.33689 -20.5122 -6.33689 21.6399 GPRESSAVG: 43113000 85.8484 21.2004 -19.7144 20.0315 -55.5504 -8.5281 -20.0315 -4.61602 22.0344 TIMING: 43113000 CPU: 5448.57, 0.00850415/step Wall: 5448.57, 0.00850415/step, 16.2689 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43113000 1850.5539 10255.6596 6877.8392 85.8923 -67673.1128 -716.9600 0.0000 0.0000 21697.4937 -27622.6341 306.6656 -49320.1278 -27450.3264 309.6591 -205.8159 -190.9365 310225.0462 18.0212 17.4441 PRESSURE: 43113500 391.987 -293.161 -22.2656 -293.161 232.689 -298.962 -22.2656 -298.962 -446.805 GPRESSURE: 43113500 384.442 -323.489 -156.519 -163.808 156.59 -287.905 -41.7638 -350.376 -341.184 PRESSAVG: 43113500 -17.0082 -58.3404 -97.46 -58.3404 27.3076 -52.4617 -97.46 -52.4617 15.7272 GPRESSAVG: 43113500 -17.3257 -60.8661 -97.979 -58.37 28.7785 -51.4848 -94.2445 -53.7497 17.2746 TIMING: 43113500 CPU: 5452.81, 0.00848741/step Wall: 5452.81, 0.00848741/step, 16.2357 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43113500 1891.5387 10439.9450 6876.4320 59.8014 -67791.2215 -464.0894 0.0000 0.0000 21885.0788 -27102.5149 309.3169 -48987.5938 -26932.0345 309.4041 59.2903 66.6159 310610.1960 8.6755 9.5758 LDB: ============= START OF LOAD BALANCING ============== 5454.78 LDB: ============== END OF LOAD BALANCING =============== 5454.78 LDB: =============== DONE WITH MIGRATION ================ 5454.78 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5455.13 LDB: Largest compute 121 load 0.040301 is 13.4% of average load 0.301199 LDB: Average compute 0.010273 is 3.4% of average load 0.301199 LDB: TIME 5455.13 LOAD: AVG 0.301199 MAX 0.329747 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5455.13 LOAD: AVG 0.301199 MAX 0.329747 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5455.13 LOAD: AVG 0.301199 MAX 0.317694 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5455.14 LDB: =============== DONE WITH MIGRATION ================ 5455.14 Info: useSync: 1 useProxySync: 0 PRESSURE: 43114000 610.494 -476.179 -340.883 -476.179 238.813 -182.143 -340.883 -182.143 -122.176 GPRESSURE: 43114000 589.386 -548.887 -266.46 -165.407 193.019 -95.0999 -315.022 172.596 -50.5579 PRESSAVG: 43114000 -29.4365 -10.1614 -14.3608 -10.1614 5.87194 -72.1598 -14.3608 -72.1598 18.1176 GPRESSAVG: 43114000 -27.9681 -9.22283 -14.0184 -10.4928 7.0719 -71.6946 -17.4546 -73.2902 17.6786 TIMING: 43114000 CPU: 5457.05, 0.00847678/step Wall: 5457.05, 0.00847678/step, 16.2142 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43114000 1882.5052 10292.5967 6801.6376 76.2339 -67602.0346 -587.8879 0.0000 0.0000 22058.0136 -27078.9355 311.7611 -49136.9491 -26903.3280 310.6378 242.3767 243.9491 310828.7980 -1.8157 -1.0725 PRESSURE: 43114500 -321.346 226.293 -235.543 226.293 -123.143 10.3135 -235.543 10.3135 212.583 GPRESSURE: 43114500 -258.458 185.572 -2.7391 234.066 8.04895 102.645 -349.655 153.161 68.5028 PRESSAVG: 43114500 50.7476 -48.3067 -41.7457 -48.3067 -35.8982 -40.1716 -41.7457 -40.1716 39.7118 GPRESSAVG: 43114500 50.3735 -50.8084 -42.1444 -49.7573 -35.5035 -38.2778 -42.2991 -41.1264 37.111 TIMING: 43114500 CPU: 5461.28, 0.00846132/step Wall: 5461.28, 0.00846132/step, 16.1834 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43114500 1916.6932 10331.9556 6832.9029 69.6210 -67368.8724 -690.7062 0.0000 0.0000 21838.7004 -27069.7056 308.6614 -48908.4060 -26903.1264 310.7072 -77.3020 -60.6354 311678.5701 18.1871 17.3270 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 -536.666 -154.131 172.406 -154.131 48.3435 -225.629 172.406 -225.629 -424.661 GPRESSURE: 43115000 -322.065 -304.143 138.686 -143.602 -272.672 -198.123 247.201 -230.536 -310.401 PRESSAVG: 43115000 -25.2489 -3.1801 -17.1185 -3.1801 28.321 3.4664 -17.1185 3.4664 -11.2754 GPRESSAVG: 43115000 -26.2947 -2.68555 -15.8153 -6.19164 28.0339 2.83469 -16.2977 1.58479 -12.019 TIMING: 43115000 CPU: 5465.54, 0.00853073/step Wall: 5465.54, 0.00853073/step, 16.315 hours remaining, 3832.585938 MB of memory 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 1866.9455 10350.8014 6811.9902 69.7494 -67470.8638 -792.2159 0.0000 0.0000 21866.2858 -27297.3074 309.0513 -49163.5931 -27113.7191 310.6306 -304.3279 -301.7127 312240.9313 -2.7344 -3.4266 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43115000 LDB: ============= START OF LOAD BALANCING ============== 5468.37 LDB: ============== END OF LOAD BALANCING =============== 5468.37 LDB: =============== DONE WITH MIGRATION ================ 5468.37 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5468.71 LDB: Largest compute 140 load 0.039877 is 13.2% of average load 0.301536 LDB: Average compute 0.010261 is 3.4% of average load 0.301536 LDB: TIME 5468.71 LOAD: AVG 0.301536 MAX 0.324502 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5468.71 LOAD: AVG 0.301536 MAX 0.324502 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5468.71 LOAD: AVG 0.301536 MAX 0.317975 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5468.71 LDB: =============== DONE WITH MIGRATION ================ 5468.72 Info: useSync: 1 useProxySync: 0 PRESSURE: 43115500 -369.28 -573.712 -167.156 -573.712 -599.14 -51.5183 -167.156 -51.5183 -414.901 GPRESSURE: 43115500 -388.359 -429.772 -336.304 -471.338 -560.147 -186.951 -150.553 48.1698 -403.257 PRESSAVG: 43115500 37.2193 45.4125 -23.0392 45.4125 -7.0773 12.5816 -23.0392 12.5816 -9.59593 GPRESSAVG: 43115500 36.1832 45.8391 -23.063 44.7227 -8.57079 14.4695 -24.5622 11.4952 -8.75518 TIMING: 43115500 CPU: 5469.8, 0.00850727/step Wall: 5469.8, 0.00850727/step, 16.269 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43115500 1869.7371 10255.6942 6832.6925 82.5566 -67462.2844 -913.7927 0.0000 0.0000 21884.8566 -27450.5401 309.3137 -49335.3967 -27279.4301 309.5519 -461.1072 -450.5876 310520.8159 6.8487 6.2858 PRESSURE: 43116000 -87.3553 409.25 203.006 409.25 -224.451 87.9566 203.006 87.9566 -30.0744 GPRESSURE: 43116000 48.5936 188.198 80.8258 260.974 -195.35 246.504 174.354 67.554 -118.907 PRESSAVG: 43116000 -20.1888 -5.76654 -14.4955 -5.76654 34.4062 81.0242 -14.4955 81.0242 5.13531 GPRESSAVG: 43116000 -21.3229 -7.1008 -14.2667 -3.77543 34.5186 82.4303 -15.0415 82.2541 4.66183 TIMING: 43116000 CPU: 5474.04, 0.00848726/step Wall: 5474.04, 0.00848726/step, 16.2295 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43116000 1901.4543 10340.4419 6798.8339 80.3866 -67761.1921 -585.0169 0.0000 0.0000 21879.8195 -27345.2727 309.2425 -49225.0922 -27164.8258 309.8389 -113.9601 -88.5546 310783.2932 6.4509 5.9525 PRESSURE: 43116500 -316.615 -444.184 95.9588 -444.184 777.793 200.602 95.9588 200.602 -546.248 GPRESSURE: 43116500 -253.715 -423.064 178.215 -357.644 639.899 134.196 226.467 168.855 -339.443 PRESSAVG: 43116500 -73.3062 6.31691 48.3118 6.31691 66.7646 11.8344 48.3118 11.8344 -12.7834 GPRESSAVG: 43116500 -73.199 5.79927 48.5351 5.12328 66.5768 9.72424 47.0455 11.4185 -12.5747 TIMING: 43116500 CPU: 5478.31, 0.00852997/step Wall: 5478.31, 0.00852997/step, 16.31 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43116500 1923.7432 10290.2179 6817.7362 80.4009 -67491.0309 -775.6426 0.0000 0.0000 22132.4832 -27022.0920 312.8136 -49154.5752 -26841.1640 310.7959 -28.3570 15.5803 311618.9935 -6.4417 -6.3990 LDB: ============= START OF LOAD BALANCING ============== 5481.98 LDB: ============== END OF LOAD BALANCING =============== 5481.98 LDB: =============== DONE WITH MIGRATION ================ 5481.98 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5482.32 LDB: Largest compute 87 load 0.039398 is 13.0% of average load 0.302073 LDB: Average compute 0.010273 is 3.4% of average load 0.302073 LDB: TIME 5482.33 LOAD: AVG 0.302073 MAX 0.328104 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5482.33 LOAD: AVG 0.302073 MAX 0.328104 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5482.33 LOAD: AVG 0.302073 MAX 0.318299 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5482.33 LDB: =============== DONE WITH MIGRATION ================ 5482.33 Info: useSync: 1 useProxySync: 0 PRESSURE: 43117000 -111.823 38.7802 72.8205 38.7802 116.7 199.376 72.8205 199.376 -0.470049 GPRESSURE: 43117000 -144.42 64.0939 20.2909 64.62 207.778 72.4119 -0.0182469 324.656 27.7928 PRESSAVG: 43117000 -46.7819 -8.21809 -14.408 -8.21809 50.899 31.5385 -14.408 31.5385 3.6422 GPRESSAVG: 43117000 -45.2123 -7.20434 -13.6306 -10.3568 49.5317 29.3388 -12.4159 33.6153 3.80004 TIMING: 43117000 CPU: 5482.58, 0.00853647/step Wall: 5482.58, 0.00853647/step, 16.3212 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43117000 1844.0858 10291.5138 6835.1338 79.8677 -67373.7263 -692.5962 0.0000 0.0000 21993.3829 -27022.3385 310.8476 -49015.7214 -26849.5310 311.5089 1.4689 30.3836 310100.3020 2.5864 2.7065 PRESSURE: 43117500 88.7169 154.416 312.79 154.416 479.769 445.472 312.79 445.472 -44.2606 GPRESSURE: 43117500 41.0683 57.2886 196.524 40.0155 488.808 481.72 198.659 436.25 16.7099 PRESSAVG: 43117500 -40.0003 -38.9608 -42.5192 -38.9608 75.1281 9.0125 -42.5192 9.0125 -0.734254 GPRESSAVG: 43117500 -40.4629 -38.7203 -43.4154 -38.4482 73.7401 11.2049 -42.0622 7.93221 -0.460492 TIMING: 43117500 CPU: 5486.81, 0.00847713/step Wall: 5486.81, 0.00847713/step, 16.2066 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43117500 1816.3918 10334.8274 6874.5406 72.2577 -67583.9436 -659.2536 0.0000 0.0000 21768.0154 -27377.1643 307.6623 -49145.1797 -27204.5726 310.9226 174.7418 182.1953 310633.6204 11.4645 10.9389 PRESSURE: 43118000 -188.597 -142.075 -171.132 -142.075 -43.8198 -25.3734 -171.132 -25.3734 -277.741 GPRESSURE: 43118000 -103.922 -245.501 -256.435 -285.624 -12.0077 37.9522 -94.4265 -179.446 -328.056 PRESSAVG: 43118000 -56.305 -26.6658 -99.0005 -26.6658 142.125 49.1155 -99.0005 49.1155 -15.3577 GPRESSAVG: 43118000 -55.4275 -23.9713 -100.323 -28.1777 140.419 46.9919 -97.8666 47.9378 -13.149 TIMING: 43118000 CPU: 5491.08, 0.00852304/step Wall: 5491.08, 0.00852304/step, 16.2932 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43118000 1785.5810 10162.1191 6846.0961 80.4260 -67705.9780 -773.1960 0.0000 0.0000 21990.6073 -27614.3446 310.8084 -49604.9519 -27431.0876 308.1470 -170.0526 -147.9956 310884.1368 23.4874 23.9476 LDB: ============= START OF LOAD BALANCING ============== 5495.61 LDB: ============== END OF LOAD BALANCING =============== 5495.61 LDB: =============== DONE WITH MIGRATION ================ 5495.61 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5495.96 LDB: Largest compute 121 load 0.038427 is 12.7% of average load 0.301810 LDB: Average compute 0.010275 is 3.4% of average load 0.301810 LDB: TIME 5495.96 LOAD: AVG 0.30181 MAX 0.332386 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5495.96 LOAD: AVG 0.30181 MAX 0.332386 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5495.96 LOAD: AVG 0.30181 MAX 0.318292 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5495.97 LDB: =============== DONE WITH MIGRATION ================ 5495.97 Info: useSync: 1 useProxySync: 0 PRESSURE: 43118500 261.318 107.97 -185.357 107.97 307.295 -179.756 -185.357 -179.756 268.642 GPRESSURE: 43118500 361.617 296.361 -16.3924 216.526 161.422 -80.4842 -71.8548 -190.223 313.798 PRESSAVG: 43118500 -64.6759 27.6939 -54.9752 27.6939 76.0912 -15.4187 -54.9752 -15.4187 22.195 GPRESSAVG: 43118500 -64.0503 25.9604 -55.7645 29.7595 75.4594 -16.4038 -55.3712 -13.3127 21.4763 TIMING: 43118500 CPU: 5495.36, 0.00856512/step Wall: 5495.36, 0.00856512/step, 16.3725 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43118500 1900.3676 10359.1500 6832.4265 78.1282 -67589.6149 -637.5336 0.0000 0.0000 21707.6098 -27349.4664 306.8086 -49057.0763 -27181.0693 308.7932 279.0851 278.9457 309893.4141 11.2034 10.9618 PRESSURE: 43119000 95.6792 297.468 120.267 297.468 382.442 -220.474 120.267 -220.474 -290.361 GPRESSURE: 43119000 17.447 296.726 110.886 146.641 322.321 -214.117 197.62 -109.369 -129.748 PRESSAVG: 43119000 -56.5124 34.1882 -10.2067 34.1882 -11.1922 -117.279 -10.2067 -117.279 -16.8127 GPRESSAVG: 43119000 -55.6922 33.0999 -10.2203 34.7398 -12.6858 -116.662 -12.9535 -117.499 -17.9055 TIMING: 43119000 CPU: 5499.63, 0.0085404/step Wall: 5499.63, 0.00854041/step, 16.324 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43119000 1901.6623 10288.5857 6870.1797 92.4761 -68017.3073 -500.7248 0.0000 0.0000 21981.9116 -27383.2167 310.6855 -49365.1283 -27210.3217 309.7509 62.5869 70.0066 311097.2833 -28.1725 -28.7612 PRESSURE: 43119500 404.72 -5.71641 -13.6956 -5.71641 341.062 347.754 -13.6956 347.754 -815.697 GPRESSURE: 43119500 293.545 -169.864 -160.708 133.441 257.156 147.67 7.4767 404.884 -611.181 PRESSAVG: 43119500 -67.8522 73.7514 -30.2531 73.7514 32.149 -29.4177 -30.2531 -29.4177 -5.02091 GPRESSAVG: 43119500 -67.676 74.8229 -29.3399 71.3274 32.2354 -31.1681 -31.7977 -27.8831 -3.70867 TIMING: 43119500 CPU: 5503.88, 0.00850639/step Wall: 5503.88, 0.00850639/step, 16.2578 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43119500 1888.7554 10236.9529 6837.1932 80.3525 -67616.1097 -644.5278 0.0000 0.0000 22012.5627 -27204.8209 311.1187 -49217.3835 -27034.6246 309.7074 -23.3048 -20.1599 310624.4903 -13.5747 -13.0498 LDB: ============= START OF LOAD BALANCING ============== 5509.27 LDB: ============== END OF LOAD BALANCING =============== 5509.27 LDB: =============== DONE WITH MIGRATION ================ 5509.27 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5509.62 LDB: Largest compute 121 load 0.043348 is 14.4% of average load 0.300270 LDB: Average compute 0.010257 is 3.4% of average load 0.300270 LDB: TIME 5509.62 LOAD: AVG 0.30027 MAX 0.322973 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5509.62 LOAD: AVG 0.30027 MAX 0.322973 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5509.62 LOAD: AVG 0.30027 MAX 0.31648 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5509.62 LDB: =============== DONE WITH MIGRATION ================ 5509.63 Info: useSync: 1 useProxySync: 0 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 1074.57 6.02167 -213.1 6.02167 508.094 111.651 -213.1 111.651 667.91 GPRESSURE: 43120000 1177.31 -86.3626 -298.296 94.7478 394.732 91.0737 -255.093 -42.6448 705.141 PRESSAVG: 43120000 -9.03331 13.3591 29.2068 13.3591 -16.3211 -24.8251 29.2068 -24.8251 11.8188 GPRESSAVG: 43120000 -8.44522 14.2133 30.3055 15.1073 -17.1564 -24.2868 31.3169 -25.4101 12.0565 TIMING: 43120000 CPU: 5508.18, 0.00859059/step Wall: 5508.18, 0.00859059/step, 16.4176 hours remaining, 3832.585938 MB of memory 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 1879.2214 10329.2148 6855.8867 73.6546 -67720.2181 -472.4036 0.0000 0.0000 21864.5935 -27190.0506 309.0273 -49054.6441 -27020.0415 310.0785 750.1914 759.0604 309017.3501 -4.5119 -4.5150 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43120000 PRESSURE: 43120500 -751.363 260.918 51.9126 260.918 -773.553 280.108 51.9126 280.108 -709.624 GPRESSURE: 43120500 -751.954 153.165 33.6837 257.776 -779.687 54.5604 -58.4642 409.764 -689.195 PRESSAVG: 43120500 74.8416 4.16887 -44.6857 4.16887 -49.9022 -21.5591 -44.6857 -21.5591 1.70211 GPRESSAVG: 43120500 74.5222 5.35396 -46.4886 2.38887 -50.1018 -23.7011 -46.5099 -20.4776 2.75949 TIMING: 43120500 CPU: 5512.4, 0.00845604/step Wall: 5512.4, 0.00845604/step, 16.1593 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43120500 1848.5307 10439.2129 6769.6422 79.2001 -67581.6276 -868.8594 0.0000 0.0000 22010.4149 -27303.4861 311.0883 -49313.9010 -27138.5165 309.6145 -744.8467 -740.2789 312146.2902 8.8805 9.0600 PRESSURE: 43121000 -189.948 -47.5458 -375.878 -47.5458 -601.609 -55.0544 -375.878 -55.0544 -170.455 GPRESSURE: 43121000 -249.543 24.4164 -353.535 -74.2597 -465.857 -16.5138 -282.359 -265.631 -129.322 PRESSAVG: 43121000 -7.06166 24.6581 47.3788 24.6581 13.0771 -59.2969 47.3788 -59.2969 2.45705 GPRESSAVG: 43121000 -5.51742 25.1519 48.4461 24.9552 15.1413 -59.3379 48.5774 -58.8723 2.34115 TIMING: 43121000 CPU: 5516.64, 0.00846264/step Wall: 5516.64, 0.00846264/step, 16.1707 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43121000 1923.4692 10273.5938 6846.6211 83.8671 -67910.2628 -534.0144 0.0000 0.0000 21986.3400 -27330.3860 310.7481 -49316.7260 -27160.5805 309.7464 -320.6707 -281.5738 311861.8485 2.8242 3.9883 PRESSURE: 43121500 551.025 -39.1347 415.904 -39.1347 167.799 313.936 415.904 313.936 105.262 GPRESSURE: 43121500 541.285 -56.6521 383.809 -68.2838 184.565 380.966 187.814 115.159 101.853 PRESSAVG: 43121500 56.6867 19.8989 41.0705 19.8989 -30.7378 -51.7815 41.0705 -51.7815 1.43892 GPRESSAVG: 43121500 55.8384 19.9535 40.2378 18.3907 -30.4949 -51.1335 41.4614 -54.9058 2.23864 TIMING: 43121500 CPU: 5520.87, 0.00846509/step Wall: 5520.87, 0.00846508/step, 16.1742 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43121500 1914.1593 10222.8189 6850.3410 91.9513 -67586.7203 -758.5589 0.0000 0.0000 21965.7208 -27300.2879 310.4566 -49266.0087 -27116.1015 309.7303 274.6953 275.9009 310891.5070 9.1293 9.1940 LDB: ============= START OF LOAD BALANCING ============== 5522.84 LDB: ============== END OF LOAD BALANCING =============== 5522.84 LDB: =============== DONE WITH MIGRATION ================ 5522.84 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5523.18 LDB: Largest compute 2882 load 0.040503 is 13.5% of average load 0.300799 LDB: Average compute 0.010253 is 3.4% of average load 0.300799 LDB: TIME 5523.18 LOAD: AVG 0.300799 MAX 0.323618 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5523.18 LOAD: AVG 0.300799 MAX 0.323618 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5523.19 LOAD: AVG 0.300799 MAX 0.317135 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5523.19 LDB: =============== DONE WITH MIGRATION ================ 5523.19 Info: useSync: 1 useProxySync: 0 PRESSURE: 43122000 -503.213 119.644 -320.337 119.644 -403.322 -141.174 -320.337 -141.174 -785.961 GPRESSURE: 43122000 -355.068 154.653 -248.511 135.513 -505.433 -180.807 -351.524 -245.889 -741.462 PRESSAVG: 43122000 87.2224 54.0051 -12.2333 54.0051 -103.996 -22.5391 -12.2333 -22.5391 -5.30624 GPRESSAVG: 43122000 88.6471 55.1513 -12.4136 54.4894 -102.34 -23.3963 -11.0099 -20.1436 -7.35954 TIMING: 43122000 CPU: 5525.11, 0.00848496/step Wall: 5525.11, 0.00848496/step, 16.211 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43122000 1873.4128 10394.7339 6852.0595 82.4977 -67784.8858 -682.0345 0.0000 0.0000 22053.1868 -27211.0295 311.6929 -49264.2164 -27044.9579 309.5261 -564.1655 -533.9877 311268.6355 -7.3598 -7.0176 PRESSURE: 43122500 242.994 0.00927691 554.502 0.00927686 4.65084 -181.484 554.502 -181.484 392.416 GPRESSURE: 43122500 372.23 75.0366 650.845 188.43 43.9433 -70.1968 395.733 -130.849 262.605 PRESSAVG: 43122500 71.8976 29.9979 46.8742 29.9979 -68.3821 -39.8302 46.8742 -39.8302 15.495 GPRESSAVG: 43122500 73.4109 29.0326 48.4015 30.593 -69.1682 -38.2142 47.074 -40.7919 15.1943 TIMING: 43122500 CPU: 5529.35, 0.00846902/step Wall: 5529.35, 0.00846902/step, 16.1794 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43122500 1783.6462 10314.9728 6882.3439 86.7376 -67822.4360 -481.3634 0.0000 0.0000 21990.3331 -27245.7658 310.8045 -49236.0989 -27077.5163 309.4086 213.3536 226.2594 311726.1353 6.3368 6.4790 PRESSURE: 43123000 -390.321 -229.108 -199.454 -229.108 -245.053 -15.7745 -199.454 -15.7745 453.583 GPRESSURE: 43123000 -172.072 -190.396 -184.816 -70.0557 -233.306 -14.21 -261.289 -73.069 291.263 PRESSAVG: 43123000 -6.88688 55.4191 54.1714 55.4191 -24.1495 -5.84828 54.1714 -5.84828 -21.8502 GPRESSAVG: 43123000 -7.39283 55.0224 53.4377 55.792 -26.291 -6.59644 52.5068 -5.66715 -23.4386 TIMING: 43123000 CPU: 5533.59, 0.00848307/step Wall: 5533.59, 0.00848307/step, 16.205 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43123000 1967.6117 10279.1528 6872.0603 82.2947 -67564.1022 -658.6299 0.0000 0.0000 21772.0024 -27249.6103 307.7187 -49021.6127 -27086.0435 308.9689 -60.5969 -38.0387 313296.4834 -17.6289 -19.0408 LDB: ============= START OF LOAD BALANCING ============== 5536.41 LDB: ============== END OF LOAD BALANCING =============== 5536.41 LDB: =============== DONE WITH MIGRATION ================ 5536.41 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5536.75 LDB: Largest compute 121 load 0.040832 is 13.6% of average load 0.299281 LDB: Average compute 0.010212 is 3.4% of average load 0.299281 LDB: TIME 5536.75 LOAD: AVG 0.299281 MAX 0.330793 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5536.75 LOAD: AVG 0.299281 MAX 0.330793 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5536.76 LOAD: AVG 0.299281 MAX 0.315328 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5536.76 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5536.76 PRESSURE: 43123500 -163.165 161.284 -3.46158 161.284 -153.734 310.594 -3.46158 310.594 -702.118 GPRESSURE: 43123500 -167.153 27.0473 -83.8554 107.6 -283.073 115.4 -71.1576 110.751 -565.192 PRESSAVG: 43123500 -15.7921 -27.7648 -52.1677 -27.7648 -20.5266 -4.47642 -52.1677 -4.47642 -11.6023 GPRESSAVG: 43123500 -15.0084 -26.943 -51.2917 -25.2127 -18.1867 -1.79549 -52.7009 -5.9116 -11.8447 TIMING: 43123500 CPU: 5537.84, 0.00850307/step Wall: 5537.84, 0.00850307/step, 16.242 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43123500 1854.2692 10415.6997 6852.1418 75.8120 -67536.4071 -646.4184 0.0000 0.0000 21982.6472 -27002.2554 310.6959 -48984.9027 -26835.1367 310.9587 -339.6723 -338.4724 313160.1601 -15.9737 -15.0132 PRESSURE: 43124000 279.687 -115.104 -129.069 -115.104 315.937 73.0017 -129.069 73.0017 -707.701 GPRESSURE: 43124000 23.1091 -114.122 79.7587 -96.7634 504.174 108.129 -219.913 81.5436 -576.45 PRESSAVG: 43124000 45.4319 38.324 44.6157 38.324 -13.2896 30.8782 44.6157 30.8782 -65.8493 GPRESSAVG: 43124000 45.6077 38.9346 45.2009 36.7817 -13.9378 28.6382 47.2829 30.1074 -66.3356 TIMING: 43124000 CPU: 5542.08, 0.00847413/step Wall: 5542.08, 0.00847413/step, 16.1856 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43124000 1859.9389 10390.2032 6900.0651 77.9874 -67547.1305 -655.8837 0.0000 0.0000 21999.1584 -26975.6613 310.9292 -48974.8197 -26800.8107 311.5776 -37.3593 -16.3892 312522.9979 -11.2357 -11.5552 PRESSURE: 43124500 -723.613 -320.328 -424.591 -320.328 -205.786 33.7953 -424.591 33.7953 -370.943 GPRESSURE: 43124500 -730.958 -60.0323 -281.901 -113.965 -210.88 128.432 -248.77 5.21681 -268.128 PRESSAVG: 43124500 -70.9513 16.9627 12.5367 16.9627 10.645 20.1055 12.5367 20.1055 -34.1434 GPRESSAVG: 43124500 -68.7794 18.5542 10.0791 17.432 9.05343 20.2561 10.1945 21.9455 -36.8794 TIMING: 43124500 CPU: 5546.31, 0.00847476/step Wall: 5546.31, 0.00847476/step, 16.1856 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43124500 1886.6478 10289.7641 6922.4012 88.5731 -67418.0687 -833.8929 0.0000 0.0000 22154.4454 -26910.1300 313.1240 -49064.5754 -26738.5125 311.2568 -433.4472 -403.3220 312976.8533 -31.4832 -32.2018 LDB: ============= START OF LOAD BALANCING ============== 5550 LDB: ============== END OF LOAD BALANCING =============== 5550 LDB: =============== DONE WITH MIGRATION ================ 5550 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5550.35 LDB: Largest compute 3196 load 0.043394 is 14.5% of average load 0.299068 LDB: Average compute 0.010208 is 3.4% of average load 0.299068 LDB: TIME 5550.35 LOAD: AVG 0.299068 MAX 0.33559 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5550.35 LOAD: AVG 0.299068 MAX 0.33559 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5550.36 LOAD: AVG 0.299068 MAX 0.315432 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5550.36 LDB: =============== DONE WITH MIGRATION ================ 5550.36 Info: useSync: 1 useProxySync: 0 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 -209.182 245.645 -32.0917 245.645 0.890567 -148.323 -32.0917 -148.323 15.5371 GPRESSURE: 43125000 -150.026 193.019 190.871 25.8931 -153.166 -280.575 -16.6574 -160.02 148.293 PRESSAVG: 43125000 -13.9352 101.973 -21.2537 101.973 -13.0776 1.90648 -21.2537 1.90648 43.845 GPRESSAVG: 43125000 -13.6151 100.678 -20.2453 104.759 -13.9929 2.86094 -18.3525 1.60396 43.3369 TIMING: 43125000 CPU: 5550.61, 0.00858721/step Wall: 5550.61, 0.00858722/step, 16.3992 hours remaining, 3832.585938 MB of memory 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 1866.7259 10334.6215 6798.6273 79.1640 -67615.8006 -484.6745 0.0000 0.0000 21916.7184 -27104.6180 309.7641 -49021.3365 -26928.4816 311.0453 -64.2516 -51.6329 311998.7458 5.6108 5.2430 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43125000 PRESSURE: 43125500 -67.7063 -52.2955 -213.532 -52.2955 -303.275 44.7338 -213.532 44.7338 667.291 GPRESSURE: 43125500 112.329 -145.822 -317.689 49.3603 -442.984 120.875 -260.381 208.698 619.836 PRESSAVG: 43125500 13.8313 49.1879 20.9658 49.1879 1.64362 -44.3791 20.9658 -44.3791 -30.0013 GPRESSAVG: 43125500 13.2018 51.0369 21.0229 47.0514 2.44777 -45.0612 20.5302 -42.6464 -30.1777 TIMING: 43125500 CPU: 5554.85, 0.00848129/step Wall: 5554.85, 0.00848129/step, 16.1957 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43125500 1807.2053 10480.0071 6910.2967 89.4484 -67443.8022 -616.1333 0.0000 0.0000 21958.6749 -26814.3031 310.3571 -48772.9780 -26641.2647 310.8655 98.7700 96.3940 312654.9202 -4.8421 -4.8427 PRESSURE: 43126000 -37.6525 -213.677 138.192 -213.677 324.043 20.3348 138.192 20.3348 98.7959 GPRESSURE: 43126000 -76.6562 -176.554 137.728 -155.628 232.915 -118.171 223.171 227.625 261.088 PRESSAVG: 43126000 66.169 23.3766 -68.8489 23.3766 -26.1555 -16.3619 -68.8489 -16.3619 -5.41044 GPRESSAVG: 43126000 66.0525 21.1395 -68.8076 24.2235 -27.4751 -18.6189 -67.5223 -13.3619 -5.88171 TIMING: 43126000 CPU: 5559.08, 0.00846808/step Wall: 5559.08, 0.00846808/step, 16.1693 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43126000 1876.7815 10325.1816 6812.9974 87.1941 -67353.4252 -691.1138 0.0000 0.0000 22119.6463 -26822.7381 312.6322 -48942.3844 -26643.0224 312.0150 128.3955 139.1154 310745.8800 11.5344 10.8986 LDB: ============= START OF LOAD BALANCING ============== 5563.62 LDB: ============== END OF LOAD BALANCING =============== 5563.62 LDB: =============== DONE WITH MIGRATION ================ 5563.62 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5563.97 LDB: Largest compute 121 load 0.040649 is 13.5% of average load 0.300988 LDB: Average compute 0.010257 is 3.4% of average load 0.300988 LDB: TIME 5563.97 LOAD: AVG 0.300988 MAX 0.333353 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5563.97 LOAD: AVG 0.300988 MAX 0.333353 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5563.98 LOAD: AVG 0.300988 MAX 0.317188 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5563.98 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5563.98 PRESSURE: 43126500 166.577 108.882 -79.0286 108.882 236.784 -444.832 -79.0286 -444.832 349.783 GPRESSURE: 43126500 166.961 10.7375 -179.155 150.506 283.359 -531.97 -58.6997 -331.921 356.151 PRESSAVG: 43126500 49.7746 33.7902 -5.77007 33.7902 -31.5475 -19.341 -5.77007 -19.341 -17.1112 GPRESSAVG: 43126500 50.4405 35.1315 -7.78981 33.7673 -31.7665 -17.8297 -7.48664 -22.4625 -20.2237 TIMING: 43126500 CPU: 5563.37, 0.00857872/step Wall: 5563.37, 0.00857872/step, 16.3794 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43126500 1890.2879 10430.9499 6864.1300 87.0238 -67478.0004 -735.3536 0.0000 0.0000 22217.9878 -26722.9746 314.0221 -48940.9624 -26548.8903 312.2407 251.0479 268.8235 310447.0708 0.3720 -0.5166 PRESSURE: 43127000 -217.521 79.8534 -47.2399 79.8534 479.637 284.151 -47.2399 284.151 -93.294 GPRESSURE: 43127000 -49.0809 -107.5 -182.919 -106.323 388.166 268.774 -62.1446 308.082 -141.345 PRESSAVG: 43127000 8.1109 70.8556 -38.1902 70.8556 1.52368 -32.3271 -38.1902 -32.3271 -7.57623 GPRESSAVG: 43127000 6.9028 69.402 -39.1677 68.6435 2.68405 -30.4816 -38.0121 -31.2708 -9.08563 TIMING: 43127000 CPU: 5567.6, 0.00845162/step Wall: 5567.6, 0.00845162/step, 16.1356 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43127000 1878.2939 10464.9589 6832.1613 74.1291 -67297.5893 -819.7213 0.0000 0.0000 22255.5448 -26612.2224 314.5529 -48867.7673 -26438.7405 314.3719 56.2742 65.9134 311484.8314 0.6861 0.1671 PRESSURE: 43127500 349.124 208.086 228.132 208.086 54.7666 248.38 228.132 248.38 452.887 GPRESSURE: 43127500 342.038 -4.37929 320.774 313.465 129.081 -10.3565 387.671 183.737 364.556 PRESSAVG: 43127500 45.7874 34.0706 11.1095 34.0706 -66.8302 -58.4041 11.1095 -58.4041 -20.0275 GPRESSAVG: 43127500 45.7781 36.5585 12.7645 32.8905 -67.9048 -59.8628 10.2346 -59.3003 -19.5116 TIMING: 43127500 CPU: 5571.87, 0.00854026/step Wall: 5571.87, 0.00854027/step, 16.3036 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43127500 1866.3049 10400.0257 6795.3346 72.9284 -67493.9379 -655.4899 0.0000 0.0000 21801.1972 -27213.6369 308.1313 -49014.8341 -27041.0913 312.1611 285.5924 278.5583 310735.6718 -13.6901 -13.8795 LDB: ============= START OF LOAD BALANCING ============== 5577.29 LDB: ============== END OF LOAD BALANCING =============== 5577.29 LDB: =============== DONE WITH MIGRATION ================ 5577.29 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5577.64 LDB: Largest compute 87 load 0.041623 is 13.9% of average load 0.300208 LDB: Average compute 0.010231 is 3.4% of average load 0.300208 LDB: TIME 5577.65 LOAD: AVG 0.300208 MAX 0.330253 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5577.65 LOAD: AVG 0.300208 MAX 0.330253 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5577.65 LOAD: AVG 0.300208 MAX 0.316655 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5577.66 LDB: =============== DONE WITH MIGRATION ================ 5577.66 Info: useSync: 1 useProxySync: 0 PRESSURE: 43128000 -154.233 -67.2244 171.48 -67.2244 -415.208 81.8305 171.48 81.8305 770.698 GPRESSURE: 43128000 -128.304 -53.1247 359.745 75.3524 -200.279 86.2189 -64.8889 233.435 600.523 PRESSAVG: 43128000 17.99 -4.29878 6.41699 -4.29878 -14.9347 -34.0987 6.41699 -34.0987 30.4603 GPRESSAVG: 43128000 18.8143 -4.55123 5.82705 -5.21054 -15.3239 -32.4653 6.28231 -34.0957 28.0922 TIMING: 43128000 CPU: 5576.2, 0.00866052/step Wall: 5576.2, 0.00866052/step, 16.532 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43128000 1847.4484 10331.2264 6818.6738 83.0726 -67517.0966 -683.0110 0.0000 0.0000 21926.2112 -27193.4752 309.8982 -49119.6864 -27021.6346 309.9228 67.0858 90.6467 312465.1957 11.1719 10.5275 PRESSURE: 43128500 555.964 -72.8845 -425.883 -72.8845 -101.57 387.333 -425.883 387.333 -321.856 GPRESSURE: 43128500 476.743 -8.78778 -258.547 -17.0093 -32.7426 461.013 -229.325 277.065 -275.747 PRESSAVG: 43128500 57.5162 -13.64 -0.206438 -13.64 -104.059 3.40148 -0.206438 3.40148 -2.46733 GPRESSAVG: 43128500 57.4476 -14.6381 -0.404126 -13.8039 -105.366 4.96002 1.14419 2.66255 -1.90882 TIMING: 43128500 CPU: 5580.43, 0.00846186/step Wall: 5580.43, 0.00846185/step, 16.1516 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43128500 1870.3047 10252.3888 6823.2014 83.5347 -67473.0600 -794.1619 0.0000 0.0000 22069.8714 -27167.9209 311.9287 -49237.7923 -26988.2667 310.4529 44.1794 56.0843 312361.7804 -16.3366 -16.6089 PRESSURE: 43129000 -252.641 318.555 177.7 318.555 -723.895 -231.733 177.7 -231.733 -759.201 GPRESSURE: 43129000 -144.545 195.598 256.601 485.52 -768.34 -269.017 303.726 -158.712 -762.529 PRESSAVG: 43129000 20.86 -56.4649 28.2739 -56.4649 -77.4625 47.062 28.2739 47.062 -12.0539 GPRESSAVG: 43129000 19.726 -55.4468 27.8818 -57.1175 -76.9529 44.9487 28.9135 48.1513 -12.2481 TIMING: 43129000 CPU: 5584.74, 0.00862221/step Wall: 5584.74, 0.00862221/step, 16.4565 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43129000 1908.8286 10273.8459 6845.4357 86.7465 -67621.0149 -760.3769 0.0000 0.0000 22038.6390 -27227.8961 311.4872 -49266.5351 -27057.7353 310.3173 -578.5791 -558.4714 312460.0019 -22.8855 -23.1583 PRESSURE: 43129500 46.2214 39.355 155.543 39.355 240.817 -96.6921 155.543 -96.6921 131.107 GPRESSURE: 43129500 91.7524 30.0584 70.8385 44.3425 247.128 -317.951 243.64 -123.416 164.624 PRESSAVG: 43129500 8.18393 2.29803 68.4271 2.29803 -27.7041 30.1388 68.4271 30.1388 7.76717 GPRESSAVG: 43129500 7.8753 3.76314 67.7023 -0.247841 -28.0606 31.9492 68.8066 28.9074 8.99854 TIMING: 43129500 CPU: 5588.98, 0.00848851/step Wall: 5588.98, 0.0084885/step, 16.2001 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43129500 1856.6694 10289.8504 6786.0564 84.0997 -67887.3972 -453.9250 0.0000 0.0000 21942.3014 -27382.3449 310.1256 -49324.6464 -27206.4025 310.1145 139.3820 167.8348 311056.6830 -3.9177 -3.7289 LDB: ============= START OF LOAD BALANCING ============== 5590.95 LDB: ============== END OF LOAD BALANCING =============== 5590.95 LDB: =============== DONE WITH MIGRATION ================ 5590.95 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5591.29 LDB: Largest compute 121 load 0.040692 is 13.6% of average load 0.299584 LDB: Average compute 0.010254 is 3.4% of average load 0.299584 LDB: TIME 5591.3 LOAD: AVG 0.299584 MAX 0.323425 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5591.3 LOAD: AVG 0.299584 MAX 0.323425 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5591.3 LOAD: AVG 0.299584 MAX 0.315998 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5591.3 LDB: =============== DONE WITH MIGRATION ================ 5591.3 Info: useSync: 1 useProxySync: 0 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 -677.69 11.551 -1.51805 11.551 -243.499 -220.969 -1.51805 -220.969 -208.233 GPRESSURE: 43130000 -659.153 49.4565 -131.092 -12.4335 -220.492 -200.847 283.734 -150.057 -178.063 PRESSAVG: 43130000 -51.3256 6.35193 35.2274 6.35193 17.2413 9.79236 35.2274 9.79236 -1.01383 GPRESSAVG: 43130000 -50.9031 6.51371 36.6923 8.2684 15.8612 9.8268 33.8887 9.62224 -0.233329 TIMING: 43130000 CPU: 5593.23, 0.00850111/step Wall: 5593.23, 0.00850111/step, 16.223 hours remaining, 3832.585938 MB of memory 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 1921.9485 10292.0834 6835.6718 100.5953 -67651.2296 -604.2922 0.0000 0.0000 22041.3187 -27063.9040 311.5251 -49105.2228 -26899.7261 309.7902 -376.4742 -352.5694 311772.9733 -11.6994 -11.7584 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43130000 PRESSURE: 43130500 -458.28 -34.6418 136.918 -34.6418 86.3947 -190.918 136.918 -190.918 -785.789 GPRESSURE: 43130500 -360.342 103.952 84.7849 -86.7747 -12.6152 -119.621 214.581 -186.866 -601.202 PRESSAVG: 43130500 -19.0484 31.5463 49.7075 31.5463 44.195 -34.7677 49.7075 -34.7677 22.7331 GPRESSAVG: 43130500 -18.0522 31.4936 50.855 32.3197 43.936 -33.4108 51.0888 -35.0889 21.5564 TIMING: 43130500 CPU: 5597.47, 0.00847043/step Wall: 5597.47, 0.00847043/step, 16.1632 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43130500 1845.2547 10323.8940 6861.5136 88.7999 -67587.0560 -661.0051 0.0000 0.0000 21898.4747 -27230.1241 309.5062 -49128.5988 -27056.4594 311.2987 -385.8915 -324.7199 312767.7789 15.9599 15.8134 PRESSURE: 43131000 -564.611 67.928 4.50682 67.928 -897.849 -382.166 4.50682 -382.166 379.246 GPRESSURE: 43131000 -417.9 -48.5043 -22.2813 -92.8479 -833.764 -452.597 -145.494 -279.522 317.775 PRESSAVG: 43131000 1.96492 -12.3022 58.5947 -12.3022 42.4648 -30.6291 58.5947 -30.6291 -40.5912 GPRESSAVG: 43131000 3.47035 -10.3151 60.1621 -12.727 40.2942 -31.3102 56.7021 -29.8057 -41.2799 TIMING: 43131000 CPU: 5601.72, 0.0084968/step Wall: 5601.72, 0.0084968/step, 16.2124 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43131000 1904.1273 10373.8033 6791.4865 82.6116 -67658.7744 -678.6894 0.0000 0.0000 22029.7959 -27155.6391 311.3623 -49185.4350 -26968.3915 310.9009 -361.0715 -311.2961 311178.8689 1.2795 0.8282 LDB: ============= START OF LOAD BALANCING ============== 5604.54 LDB: ============== END OF LOAD BALANCING =============== 5604.54 LDB: =============== DONE WITH MIGRATION ================ 5604.54 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5604.88 LDB: Largest compute 121 load 0.041567 is 13.8% of average load 0.300517 LDB: Average compute 0.010235 is 3.4% of average load 0.300517 LDB: TIME 5604.88 LOAD: AVG 0.300517 MAX 0.33156 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5604.88 LOAD: AVG 0.300517 MAX 0.33156 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5604.89 LOAD: AVG 0.300517 MAX 0.316628 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5604.89 LDB: =============== DONE WITH MIGRATION ================ 5604.89 Info: useSync: 1 useProxySync: 0 PRESSURE: 43131500 -106.274 124.53 -163.845 124.53 364.693 100.464 -163.845 100.464 440.762 GPRESSURE: 43131500 -64.8027 42.0475 -267.7 44.0326 457.05 298.862 -107.053 186.246 351.726 PRESSAVG: 43131500 -65.183 -28.9757 42.5102 -28.9757 101.182 6.70752 42.5102 6.70752 29.3599 GPRESSAVG: 43131500 -65.2733 -29.8108 42.2544 -29.5783 103.015 8.48841 42.3061 9.5106 28.4539 TIMING: 43131500 CPU: 5605.96, 0.00849331/step Wall: 5605.96, 0.00849331/step, 16.2045 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43131500 1893.6641 10283.1378 6796.9924 79.3832 -67809.9678 -617.5048 0.0000 0.0000 21867.9979 -27506.2973 309.0755 -49374.2952 -27337.4450 309.7064 233.0605 247.9912 311649.6841 21.7863 22.0653 PRESSURE: 43132000 -472.031 132.323 -106.199 132.323 496.835 63.0182 -106.199 63.0182 -107.575 GPRESSURE: 43132000 -335.214 104.496 -111.883 201.411 499.72 125.249 -240.709 -2.34973 -193.065 PRESSAVG: 43132000 -40.553 28.2714 -41.4503 28.2714 7.04757 -27.0236 -41.4503 -27.0236 15.2629 GPRESSAVG: 43132000 -40.7319 29.5186 -40.7544 27.0572 5.83835 -29.1992 -39.6527 -28.6516 15.3914 TIMING: 43132000 CPU: 5610.22, 0.00850981/step Wall: 5610.22, 0.00850981/step, 16.2348 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43132000 1855.5321 10406.3722 6768.9301 74.1762 -67874.3038 -644.4069 0.0000 0.0000 21830.3535 -27583.3467 308.5434 -49413.7002 -27413.8787 307.6792 -27.5902 -9.5193 311001.7190 -6.0808 -6.5007 PRESSURE: 43132500 -401.379 191.676 323.92 191.676 -60.4293 -47.0912 323.92 -47.0912 128.739 GPRESSURE: 43132500 -351.178 224.69 115.4 119.938 -76.444 -71.3968 -12.0438 -206.915 76.3362 PRESSAVG: 43132500 20.1502 -34.1448 11.3602 -34.1448 -23.777 7.21795 11.3602 7.21795 -13.6798 GPRESSAVG: 43132500 19.7147 -34.8531 9.24939 -29.3821 -21.6417 5.78548 12.3717 8.00266 -14.0186 TIMING: 43132500 CPU: 5614.46, 0.00847742/step Wall: 5614.46, 0.00847742/step, 16.1718 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43132500 1868.7696 10132.6328 6838.5663 88.8095 -67853.6394 -674.4007 0.0000 0.0000 21968.0185 -27631.2433 310.4891 -49599.2619 -27461.9290 307.4229 -111.0230 -117.0953 311360.5336 -5.7689 -5.3152 LDB: ============= START OF LOAD BALANCING ============== 5618.12 LDB: ============== END OF LOAD BALANCING =============== 5618.12 LDB: =============== DONE WITH MIGRATION ================ 5618.12 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5618.46 LDB: Largest compute 154 load 0.042285 is 14.1% of average load 0.300483 LDB: Average compute 0.010234 is 3.4% of average load 0.300483 LDB: TIME 5618.46 LOAD: AVG 0.300483 MAX 0.329868 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5618.47 LOAD: AVG 0.300483 MAX 0.329868 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5618.47 LOAD: AVG 0.300483 MAX 0.316906 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5618.47 LDB: =============== DONE WITH MIGRATION ================ 5618.47 Info: useSync: 1 useProxySync: 0 PRESSURE: 43133000 62.7931 -640.824 3.47408 -640.824 -205.098 43.7843 3.47408 43.7843 -66.413 GPRESSURE: 43133000 215.157 -671.925 42.4998 -590.532 -328.029 76.25 107.913 -117.756 -25.5659 PRESSAVG: 43133000 -46.0339 25.5873 37.785 25.5873 47.1123 7.29815 37.785 7.29815 -22.1074 GPRESSAVG: 43133000 -44.9062 24.4771 39.3411 25.2185 47.7462 7.98947 38.0178 9.65898 -21.4744 TIMING: 43133000 CPU: 5618.72, 0.00852221/step Wall: 5618.72, 0.00852222/step, 16.2561 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43133000 1874.9371 10338.7401 6799.6591 84.7757 -67429.5579 -664.0001 0.0000 0.0000 22013.4167 -26982.0293 311.1308 -48995.4460 -26815.3270 310.1777 -69.5728 -46.1458 312327.6262 -7.0097 -6.2115 PRESSURE: 43133500 49.0505 -335.963 -126.967 -335.963 -75.645 -60.6685 -126.967 -60.6685 -538.198 GPRESSURE: 43133500 -14.417 -100.069 -247.437 -400.161 43.5968 -17.9013 130.885 -311.86 -541.309 PRESSAVG: 43133500 0.91549 42.1089 -0.323391 42.1089 36.0956 4.16711 -0.323391 4.16711 3.96806 GPRESSAVG: 43133500 0.346023 43.7114 -0.603876 41.4323 37.218 3.56611 1.47655 2.01931 3.03142 TIMING: 43133500 CPU: 5623.01, 0.00857666/step Wall: 5623.01, 0.00857666/step, 16.3588 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43133500 1869.4340 10391.4704 6824.2275 77.6160 -67552.6949 -801.2349 0.0000 0.0000 22121.4347 -27069.7472 312.6575 -49191.1820 -26897.7919 312.2575 -188.2642 -170.7097 310833.0939 13.6597 13.5318 PRESSURE: 43134000 -176.561 -43.0137 -256.889 -43.0137 -174.737 -62.7277 -256.889 -62.7277 -55.0816 GPRESSURE: 43134000 -81.1091 -90.9502 -197.518 -86.0879 -272.077 -58.5858 -116.287 -18.6276 -16.7231 PRESSAVG: 43134000 -43.5476 26.1911 40.3957 26.1911 47.5029 9.2823 40.3957 9.2823 8.785 GPRESSAVG: 43134000 -40.8654 27.4149 39.2098 28.0269 46.4914 8.02787 38.6719 13.5618 9.02848 TIMING: 43134000 CPU: 5627.29, 0.00857556/step Wall: 5627.29, 0.00857556/step, 16.3555 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43134000 1825.1096 10428.3611 6871.9066 72.1614 -67376.6827 -884.0289 0.0000 0.0000 21955.5029 -27107.6701 310.3122 -49063.1730 -26934.7108 310.4518 -135.4598 -123.3032 310924.5342 4.2468 4.8848 LDB: ============= START OF LOAD BALANCING ============== 5631.81 LDB: ============== END OF LOAD BALANCING =============== 5631.81 LDB: =============== DONE WITH MIGRATION ================ 5631.81 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5632.15 LDB: Largest compute 1114 load 0.040812 is 13.5% of average load 0.302228 LDB: Average compute 0.010277 is 3.4% of average load 0.302228 LDB: TIME 5632.16 LOAD: AVG 0.302228 MAX 0.332493 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5632.16 LOAD: AVG 0.302228 MAX 0.332493 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5632.16 LOAD: AVG 0.302228 MAX 0.318722 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5632.16 LDB: =============== DONE WITH MIGRATION ================ 5632.17 Info: useSync: 1 useProxySync: 0 PRESSURE: 43134500 183.02 21.8101 -26.9082 21.8101 22.0797 389.389 -26.9082 389.389 15.9739 GPRESSURE: 43134500 165.568 -173.525 -113.767 -37.8208 100.613 312.717 -181.198 449.808 -14.9512 PRESSAVG: 43134500 -63.8153 118.098 -39.6309 118.098 55.6459 -12.9766 -39.6309 -12.9766 13.0103 GPRESSAVG: 43134500 -64.1826 119.306 -39.6472 116.886 57.2475 -11.8171 -41.0861 -12.0011 11.7562 TIMING: 43134500 CPU: 5631.55, 0.0085108/step Wall: 5631.55, 0.0085108/step, 16.2308 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43134500 1838.8244 10324.3341 6841.9483 75.9861 -67484.4209 -802.7477 0.0000 0.0000 22179.1682 -27026.9074 313.4734 -49206.0756 -26861.9058 310.5604 73.6912 83.7430 310209.9323 1.6137 1.6070 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 -729.003 86.1324 -288.176 86.1324 287.809 -247.589 -288.176 -247.589 -14.8501 GPRESSURE: 43135000 -646.951 1.51585 -156.282 103.35 297.166 -129.319 -125.023 -274.75 -23.333 PRESSAVG: 43135000 -39.6547 23.3113 53.7774 23.3113 58.8 46.8717 53.7774 46.8717 -9.45885 GPRESSAVG: 43135000 -40.9777 20.7824 54.4181 23.4659 60.7336 48.3717 51.7347 47.7703 -8.92629 TIMING: 43135000 CPU: 5635.81, 0.00852173/step Wall: 5635.81, 0.00852173/step, 16.2505 hours remaining, 3832.585938 MB of memory 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 1878.2850 10351.6097 6811.8372 76.2000 -67647.7729 -550.8254 0.0000 0.0000 21850.2270 -27230.4395 308.8243 -49080.6664 -27071.2245 310.1479 -152.0148 -124.3726 310943.5422 3.2288 3.6099 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43135000 PRESSURE: 43135500 -314.465 40.3376 -28.7296 40.3376 -44.3485 -360.685 -28.7296 -360.685 35.3155 GPRESSURE: 43135500 -417.484 58.3231 -51.5342 -6.93041 40.4626 -264.694 143.387 -431.673 129.077 PRESSAVG: 43135500 -80.5555 64.7069 -16.0921 64.7069 62.4693 -21.7163 -16.0921 -21.7163 -15.0409 GPRESSAVG: 43135500 -80.4418 65.9941 -16.5296 62.3508 62.5418 -21.1978 -16.2832 -21.6517 -16.1852 TIMING: 43135500 CPU: 5640.06, 0.00849629/step Wall: 5640.06, 0.00849629/step, 16.2008 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43135500 1869.6467 10336.7846 6812.4003 66.3536 -67761.4757 -664.0239 0.0000 0.0000 22017.0513 -27323.2630 311.1821 -49340.3143 -27161.4154 309.4741 -107.8327 -82.6480 311318.2481 -11.0423 -11.3617 LDB: ============= START OF LOAD BALANCING ============== 5645.44 LDB: ============== END OF LOAD BALANCING =============== 5645.44 LDB: =============== DONE WITH MIGRATION ================ 5645.44 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5645.79 LDB: Largest compute 2939 load 0.041701 is 13.8% of average load 0.302534 LDB: Average compute 0.010267 is 3.4% of average load 0.302534 LDB: TIME 5645.79 LOAD: AVG 0.302534 MAX 0.324104 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5645.79 LOAD: AVG 0.302534 MAX 0.324104 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5645.8 LOAD: AVG 0.302534 MAX 0.319034 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5645.8 LDB: =============== DONE WITH MIGRATION ================ 5645.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43136000 -371.672 -41.2484 -59.6128 -41.2484 172.331 11.6985 -59.6128 11.6985 162.583 GPRESSURE: 43136000 -226.981 -146.467 34.6037 -165.423 164.158 19.6851 -30.7926 -135.458 39.7424 PRESSAVG: 43136000 -54.2792 -18.2652 -61.1077 -18.2652 61.982 5.85021 -61.1077 5.85021 28.3112 GPRESSAVG: 43136000 -54.2188 -20.2856 -60.5163 -18.4882 61.6268 8.06813 -63.8217 4.71966 29.318 TIMING: 43136000 CPU: 5644.34, 0.00856438/step Wall: 5644.34, 0.00856437/step, 16.3294 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43136000 1873.1693 10389.5305 6817.1511 83.7162 -67771.5194 -531.7019 0.0000 0.0000 21960.1341 -27179.5200 310.3777 -49139.6541 -27015.9513 310.1397 -12.2526 -7.6935 311145.3473 12.0047 12.2420 PRESSURE: 43136500 -672.258 509.807 126.018 509.807 -318.847 145.917 126.018 145.917 -16.6995 GPRESSURE: 43136500 -722.895 557.061 164.235 460.008 -179.48 67.9133 146.353 195.735 -90.069 PRESSAVG: 43136500 -72.4546 -35.0377 23.0653 -35.0377 39.5147 -1.97424 23.0653 -1.97424 0.0970427 GPRESSAVG: 43136500 -71.6442 -32.0925 22.2218 -34.2002 40.3882 -4.46006 22.6428 -0.704086 -0.205693 TIMING: 43136500 CPU: 5648.59, 0.00848766/step Wall: 5648.59, 0.00848767/step, 16.182 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43136500 1884.1228 10300.5730 6799.5101 81.3440 -67563.2907 -802.5906 0.0000 0.0000 21922.2544 -27378.0770 309.8423 -49300.3313 -27211.4327 310.5604 -335.9347 -330.8147 310686.9833 -10.9476 -10.4872 PRESSURE: 43137000 -151.657 -96.7962 80.1477 -96.7962 -152.913 -269.268 80.1477 -269.268 153.962 GPRESSURE: 43137000 44.196 -184.556 193.252 -73.3952 -85.0602 -345.15 137.457 -324.87 -46.2559 PRESSAVG: 43137000 -69.6817 -17.149 -69.8495 -17.149 102.908 -6.255 -69.8495 -6.255 -11.1976 GPRESSAVG: 43137000 -70.2111 -20.9439 -69.839 -16.1403 104.099 -6.29082 -67.243 -6.38849 -10.521 TIMING: 43137000 CPU: 5652.86, 0.008547/step Wall: 5652.86, 0.00854699/step, 16.2939 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43137000 1894.0917 10305.1322 6816.0192 96.3992 -67533.2182 -606.2768 0.0000 0.0000 21917.6487 -27110.2039 309.7772 -49027.8527 -26934.7878 310.7771 -50.2027 -29.0400 311095.3166 7.3429 7.7890 PRESSURE: 43137500 -83.6929 -155.29 -86.6751 -155.29 -123.363 98.865 -86.6751 98.865 -59.5738 GPRESSURE: 43137500 -27.3 -265.551 -8.62415 -164.642 -152.317 113.181 86.2486 124.021 -108.057 PRESSAVG: 43137500 -44.7521 2.37091 -16.7067 2.37091 54.5874 -26.3577 -16.7067 -26.3577 18.1079 GPRESSAVG: 43137500 -43.5436 1.77091 -17.3562 1.81873 53.9586 -23.6698 -15.9372 -26.0415 18.7971 TIMING: 43137500 CPU: 5657.11, 0.00850143/step Wall: 5657.11, 0.00850144/step, 16.2059 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43137500 1877.3321 10466.4713 6812.5682 91.5568 -67895.8555 -500.1184 0.0000 0.0000 21874.7477 -27273.2979 309.1709 -49148.0456 -27104.2697 311.1592 -88.8765 -95.8915 311368.8397 9.3144 9.7374 LDB: ============= START OF LOAD BALANCING ============== 5659.08 LDB: ============== END OF LOAD BALANCING =============== 5659.08 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5659.08 LDB: ============= START OF LOAD BALANCING ============== 5659.42 LDB: Largest compute 3192 load 0.042948 is 14.2% of average load 0.301486 LDB: Average compute 0.010247 is 3.4% of average load 0.301486 LDB: TIME 5659.43 LOAD: AVG 0.301486 MAX 0.331648 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5659.43 LOAD: AVG 0.301486 MAX 0.331648 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5659.43 LOAD: AVG 0.301486 MAX 0.318017 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5659.44 LDB: =============== DONE WITH MIGRATION ================ 5659.44 Info: useSync: 1 useProxySync: 0 PRESSURE: 43138000 -408.212 -156.879 104.937 -156.879 -650.587 224.906 104.937 224.906 -666.981 GPRESSURE: 43138000 -413.674 -0.127487 97.5754 27.6939 -653.996 323.668 14.0147 413.53 -533.918 PRESSAVG: 43138000 -41.1372 -20.6451 43.2679 -20.6451 73.6313 -52.1689 43.2679 -52.1689 -28.6763 GPRESSAVG: 43138000 -40.9132 -19.664 42.142 -17.8297 73.8196 -51.3574 44.7675 -50.3463 -27.9116 TIMING: 43138000 CPU: 5661.39, 0.0085654/step Wall: 5661.39, 0.0085654/step, 16.3266 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43138000 1918.2273 10328.9764 6872.7497 81.7282 -67580.1681 -850.0265 0.0000 0.0000 21741.5417 -27486.9713 307.2882 -49228.5129 -27314.3541 309.6801 -575.2597 -533.8625 311773.2812 1.2726 1.6649 PRESSURE: 43138500 -350.782 -389.677 -44.6909 -389.677 -138.228 254.613 -44.6909 254.613 44.443 GPRESSURE: 43138500 -383.534 -508.711 -142.55 -96.571 -202.389 191.444 12.4639 265.859 185.043 PRESSAVG: 43138500 21.3296 -37.1625 -47.4034 -37.1625 -15.7575 -16.4716 -47.4034 -16.4716 20.2244 GPRESSAVG: 43138500 19.4267 -36.7123 -48.4964 -37.5039 -16.6756 -17.167 -47.5057 -18.8575 22.0303 TIMING: 43138500 CPU: 5665.64, 0.0084944/step Wall: 5665.64, 0.00849441/step, 16.1901 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43138500 1840.3841 10372.3195 6830.4876 84.9611 -67776.8410 -528.5419 0.0000 0.0000 21932.2864 -27244.9441 309.9841 -49177.2305 -27064.1558 309.8316 -148.1890 -133.6267 313290.4760 8.5988 8.2605 PRESSURE: 43139000 20.6757 -248.782 -35.4415 -248.782 802.181 121.029 -35.4415 121.029 -170.446 GPRESSURE: 43139000 114.099 -148.902 9.17205 -151.161 645.297 225.975 -191.828 280.479 -69.0439 PRESSAVG: 43139000 -57.7116 -26.1338 -7.93233 -26.1338 32.1409 26.3839 -7.93233 26.3839 19.1034 GPRESSAVG: 43139000 -58.7054 -28.2589 -9.47528 -24.7018 32.3849 25.2838 -6.38819 27.4368 18.2628 TIMING: 43139000 CPU: 5669.96, 0.00864086/step Wall: 5669.96, 0.00864086/step, 16.468 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43139000 1891.4202 10440.9749 6826.7276 83.9254 -68018.1441 -492.0299 0.0000 0.0000 21956.9316 -27310.1943 310.3324 -49267.1259 -27140.2288 310.3756 217.4700 230.1173 311268.8932 -2.1558 -2.6859 LDB: ============= START OF LOAD BALANCING ============== 5672.8 LDB: ============== END OF LOAD BALANCING =============== 5672.8 LDB: =============== DONE WITH MIGRATION ================ 5672.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5673.14 LDB: Largest compute 1114 load 0.039307 is 13.1% of average load 0.300796 LDB: Average compute 0.010241 is 3.4% of average load 0.300796 LDB: TIME 5673.15 LOAD: AVG 0.300796 MAX 0.332422 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5673.15 LOAD: AVG 0.300796 MAX 0.332422 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5673.15 LOAD: AVG 0.300796 MAX 0.316845 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5673.15 LDB: =============== DONE WITH MIGRATION ================ 5673.16 Info: useSync: 1 useProxySync: 0 PRESSURE: 43139500 -61.5386 416.405 -74.3402 416.405 -40.2213 -27.4524 -74.3402 -27.4524 300.888 GPRESSURE: 43139500 -151.01 429.168 224.625 321.643 168.696 -46.7005 -251.982 9.52601 209.401 PRESSAVG: 43139500 -11.896 -27.9752 6.37698 -27.9752 9.71338 22.3099 6.37698 22.3099 -31.2946 GPRESSAVG: 43139500 -11.8717 -30.1274 5.93934 -27.7091 10.8667 19.3668 4.39547 20.0046 -30.5366 TIMING: 43139500 CPU: 5674.24, 0.00856247/step Wall: 5674.24, 0.00856247/step, 16.3175 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43139500 1879.7680 10363.8802 6825.9657 75.6520 -68025.0750 -503.8106 0.0000 0.0000 21908.7754 -27474.8441 309.6518 -49383.6195 -27296.4635 309.3136 66.3761 75.6959 311367.7216 -11.1591 -10.5139 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 -556.591 -73.2806 -10.8016 -73.2806 268.664 134.835 -10.8016 134.835 -579.711 GPRESSURE: 43140000 -475.963 -17.5908 115.375 4.21868 131.314 -20.3013 -103.853 98.297 -515.045 PRESSAVG: 43140000 -62.242 -54.8034 -51.5748 -54.8034 119.156 -13.7956 -51.5748 -13.7956 2.35466 GPRESSAVG: 43140000 -64.9028 -54.8625 -50.8579 -55.7971 119.659 -12.1235 -52.4049 -14.7902 4.1746 TIMING: 43140000 CPU: 5678.52, 0.0085586/step Wall: 5678.52, 0.0085586/step, 16.3089 hours remaining, 3832.585938 MB of memory 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 1864.1715 10358.1041 6799.1098 78.8273 -67595.9450 -844.3525 0.0000 0.0000 21840.0385 -27500.0464 308.6803 -49340.0849 -27335.0855 309.4627 -289.2129 -286.5650 311315.9969 19.7561 19.6437 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43140000 PRESSURE: 43140500 -138.015 -85.3967 199.247 -85.3967 1.35368 -43.8512 199.247 -43.8512 20.87 GPRESSURE: 43140500 -160.004 -165.942 237.095 -176.049 94.1001 56.88 334.05 -305.894 -39.4726 PRESSAVG: 43140500 -55.8808 81.1413 8.99348 81.1413 85.71 -69.9785 8.99348 -69.9785 -12.0229 GPRESSAVG: 43140500 -55.1092 79.522 9.14414 79.3862 86.2773 -69.7393 9.09847 -69.478 -12.4142 TIMING: 43140500 CPU: 5682.8, 0.00855114/step Wall: 5682.8, 0.00855114/step, 16.2935 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43140500 1849.2997 10364.2644 6928.2514 75.3670 -67756.2625 -652.3768 0.0000 0.0000 22074.6696 -27116.7872 311.9965 -49191.4568 -26949.2044 310.5254 -38.5971 -35.1255 310953.8675 5.9355 6.2513 LDB: ============= START OF LOAD BALANCING ============== 5686.49 LDB: ============== END OF LOAD BALANCING =============== 5686.49 LDB: =============== DONE WITH MIGRATION ================ 5686.49 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5686.83 LDB: Largest compute 2987 load 0.039991 is 13.3% of average load 0.300361 LDB: Average compute 0.010261 is 3.4% of average load 0.300361 LDB: TIME 5686.83 LOAD: AVG 0.300361 MAX 0.335073 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5686.84 LOAD: AVG 0.300361 MAX 0.335073 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5686.84 LOAD: AVG 0.300361 MAX 0.316845 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5686.84 LDB: =============== DONE WITH MIGRATION ================ 5686.84 Info: useSync: 1 useProxySync: 0 PRESSURE: 43141000 133.072 -133.827 -154.569 -133.827 -123.727 74.6119 -154.569 74.6119 787.186 GPRESSURE: 43141000 87.0692 -135.022 -42.0805 -118.816 -183.116 23.1797 79.0364 55.7034 838.697 PRESSAVG: 43141000 -30.1046 38.021 34.7237 38.021 18.6967 -10.1434 34.7237 -10.1434 27.5406 GPRESSAVG: 43141000 -29.039 37.8396 34.1823 36.434 18.488 -11.615 34.7584 -5.98928 25.4407 TIMING: 43141000 CPU: 5687.09, 0.00859567/step Wall: 5687.09, 0.00859567/step, 16.3771 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43141000 1904.4192 10418.3709 6790.9361 87.9625 -67906.8132 -436.1114 0.0000 0.0000 22200.3812 -26940.8546 313.7733 -49141.2358 -26767.8659 311.8340 265.5105 247.5499 310144.3370 5.3776 4.9632 PRESSURE: 43141500 -784.14 -19.4692 -229.104 -19.4692 -282.635 86.0359 -229.104 86.0359 -1009.69 GPRESSURE: 43141500 -666.525 214.316 -22.5026 59.3203 -229.99 127.199 -293.821 164.952 -1126.34 PRESSAVG: 43141500 -61.185 -3.1387 -21.7407 -3.1387 53.8819 -41.3289 -21.7407 -41.3289 7.95571 GPRESSAVG: 43141500 -63.5357 -3.88601 -23.836 -3.80232 54.2705 -40.1031 -20.1669 -40.9515 5.96892 TIMING: 43141500 CPU: 5691.4, 0.00861688/step Wall: 5691.4, 0.00861688/step, 16.4164 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43141500 1881.6145 10385.5214 6823.4224 83.7902 -67418.0207 -802.1360 0.0000 0.0000 21844.3912 -27201.4170 308.7418 -49045.8082 -27034.8262 312.0340 -692.1543 -674.2846 311391.5518 0.2175 -1.0988 PRESSURE: 43142000 -173.663 465.483 51.8418 465.483 -87.2678 -210.732 51.8418 -210.732 8.91499 GPRESSURE: 43142000 -99.631 658.9 30.5265 413.87 -127.021 -63.4005 79.59 -156.512 -6.56463 PRESSAVG: 43142000 12.7889 24.3064 -16.3274 24.3064 80.409 -11.007 -16.3274 -11.007 5.1402 GPRESSAVG: 43142000 13.6332 24.2025 -14.3728 22.764 79.246 -10.4838 -17.3087 -11.8432 6.74917 TIMING: 43142000 CPU: 5695.66, 0.00852543/step Wall: 5695.66, 0.00852543/step, 16.241 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43142000 1843.6867 10304.8447 6827.0031 89.3225 -67622.8698 -817.3310 0.0000 0.0000 21995.9006 -27379.4432 310.8832 -49375.3438 -27205.6613 309.9570 -84.0054 -77.7390 310680.5214 32.7794 33.2095 LDB: ============= START OF LOAD BALANCING ============== 5700.21 LDB: ============== END OF LOAD BALANCING =============== 5700.21 LDB: =============== DONE WITH MIGRATION ================ 5700.21 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5700.55 LDB: Largest compute 2987 load 0.040805 is 13.5% of average load 0.302519 LDB: Average compute 0.010281 is 3.4% of average load 0.302519 LDB: TIME 5700.56 LOAD: AVG 0.302519 MAX 0.331111 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5700.56 LOAD: AVG 0.302519 MAX 0.331111 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5700.56 LOAD: AVG 0.302519 MAX 0.31891 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5700.56 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5700.57 PRESSURE: 43142500 -520.269 156.844 255.377 156.844 318.665 -233.66 255.377 -233.66 177.125 GPRESSURE: 43142500 -445.533 77.1355 250.102 45.7216 268.67 -333.095 18.9953 -74.8239 111.083 PRESSAVG: 43142500 -47.4359 30.9646 -9.40246 30.9646 29.9201 17.1959 -9.40246 17.1959 -23.2636 GPRESSAVG: 43142500 -46.7353 30.0611 -8.26972 31.3579 30.6605 16.9723 -8.73831 17.9058 -23.2527 TIMING: 43142500 CPU: 5699.97, 0.00860231/step Wall: 5699.97, 0.00860231/step, 16.3862 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43142500 1867.4368 10149.2634 6786.7335 82.3591 -67703.1025 -532.7859 0.0000 0.0000 21826.6113 -27523.4843 308.4905 -49350.0956 -27340.3570 309.6205 -8.1599 -21.9268 311363.8745 -13.5931 -13.1092 PRESSURE: 43143000 162.243 -152.868 -416.292 -152.868 425.447 409.947 -416.292 409.947 596.604 GPRESSURE: 43143000 141.88 -267.984 -281.169 -288.684 556.304 363.671 -562.914 319.772 600.558 PRESSAVG: 43143000 -15.5241 -33.7703 -45.5584 -33.7703 -12.4313 80.1809 -45.5584 80.1809 9.68982 GPRESSAVG: 43143000 -16.3225 -31.9084 -44.9176 -32.7328 -12.4719 79.0716 -43.396 80.0748 8.32193 TIMING: 43143000 CPU: 5704.24, 0.00855359/step Wall: 5704.24, 0.00855359/step, 16.2922 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43143000 1874.3549 10274.4791 6826.0866 67.4507 -67667.6674 -544.9862 0.0000 0.0000 21827.2954 -27342.9870 308.5002 -49170.2824 -27178.2426 309.3981 394.7648 432.9142 311528.4656 -6.0885 -6.8242 PRESSURE: 43143500 249.707 -274.751 -24.4502 -274.751 195.538 388.154 -24.4502 388.154 193.687 GPRESSURE: 43143500 329.888 -352.383 78.8094 -199.769 140.471 584.482 89.1111 180.43 287.959 PRESSAVG: 43143500 15.1799 -39.2063 56.3547 -39.2063 -9.68431 -14.3491 56.3547 -14.3491 15.304 GPRESSAVG: 43143500 16.0438 -40.0261 58.1538 -38.3722 -9.67487 -15.4533 54.9985 -14.857 14.9191 TIMING: 43143500 CPU: 5708.53, 0.00857925/step Wall: 5708.53, 0.00857925/step, 16.3399 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43143500 1852.0775 10353.0622 6836.4707 88.4264 -67484.0597 -581.2027 0.0000 0.0000 22058.0045 -26877.2212 311.7610 -48935.2257 -26709.0367 311.4149 212.9777 252.7724 312211.1700 6.9332 7.0960 LDB: ============= START OF LOAD BALANCING ============== 5713.93 LDB: ============== END OF LOAD BALANCING =============== 5713.93 LDB: =============== DONE WITH MIGRATION ================ 5713.93 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5714.29 LDB: Largest compute 2987 load 0.042775 is 14.2% of average load 0.300682 LDB: Average compute 0.010230 is 3.4% of average load 0.300682 LDB: TIME 5714.29 LOAD: AVG 0.300682 MAX 0.343695 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5714.29 LOAD: AVG 0.300682 MAX 0.343695 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5714.3 LOAD: AVG 0.300682 MAX 0.317159 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5714.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5714.3 PRESSURE: 43144000 366.441 16.1644 -304.042 16.1644 853.199 31.6596 -304.042 31.6596 440.472 GPRESSURE: 43144000 340.697 138.913 -292.372 -95.4298 918.704 64.4853 -270.793 140.856 444.469 PRESSAVG: 43144000 -45.1951 12.8444 0.716293 12.8444 6.90417 10.5634 0.716293 10.5634 14.4064 GPRESSAVG: 43144000 -45.6395 14.6181 -0.526961 11.9407 8.21004 10.514 2.28287 7.63931 14.9667 TIMING: 43144000 CPU: 5712.84, 0.00861598/step Wall: 5712.84, 0.00861598/step, 16.4087 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43144000 1827.1551 10392.8746 6861.9149 71.7483 -67521.3991 -425.8710 0.0000 0.0000 21958.7806 -26834.7965 310.3586 -48793.5771 -26669.3824 312.0060 553.3707 567.9564 312175.4070 -7.9615 -7.4876 PRESSURE: 43144500 -251.802 -182.262 5.52282 -182.262 -252.922 217.192 5.52282 217.192 -307.636 GPRESSURE: 43144500 -305.087 -127.019 -99.5804 -225.047 -37.2705 182.784 -61.5641 228.274 -402.284 PRESSAVG: 43144500 -30.2288 -28.0952 -46.7496 -28.0952 28.2069 -16.6072 -46.7496 -16.6072 1.48331 GPRESSAVG: 43144500 -30.7159 -28.7401 -46.61 -26.5823 27.7069 -16.9598 -49.5386 -13.4729 3.32952 TIMING: 43144500 CPU: 5717.11, 0.008531/step Wall: 5717.11, 0.008531/step, 16.2456 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43144500 1901.9269 10344.2735 6823.5860 81.7459 -67513.9341 -660.0777 0.0000 0.0000 22014.9610 -27007.5183 311.1526 -49022.4794 -26835.5632 311.4844 -270.7868 -248.2136 311432.2754 -0.1795 0.1068 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 104.326 68.8609 155.127 68.8609 417.017 -71.3648 155.127 -71.3648 499.051 GPRESSURE: 43145000 153.67 -143.407 240.179 4.68313 451.775 -27.8081 72.7069 -66.3481 491.612 PRESSAVG: 43145000 -51.4387 -55.3553 12.89 -55.3553 52.2141 31.5621 12.89 31.5621 21.4906 GPRESSAVG: 43145000 -50.6308 -57.7776 13.9739 -56.5921 51.1829 31.4292 12.7797 32.5725 20.9534 TIMING: 43145000 CPU: 5721.4, 0.00857875/step Wall: 5721.4, 0.00857875/step, 16.3354 hours remaining, 3832.585938 MB of memory 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 1839.9758 10280.9193 6818.2708 84.6943 -67897.1375 -413.4009 0.0000 0.0000 22103.7261 -27182.9522 312.4072 -49286.6783 -26996.0409 310.2181 340.1315 365.6857 311577.8978 7.4220 7.1685 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43145000 PRESSURE: 43145500 -98.8728 -202.373 54.2234 -202.373 10.7374 238.428 54.2234 238.428 422.024 GPRESSURE: 43145500 -149.477 -185.372 182.292 -122.276 170.455 245.533 177.673 185.629 409.131 PRESSAVG: 43145500 -28.4527 -45.0174 19.5481 -45.0174 21.7604 -35.8003 19.5481 -35.8003 16.8023 GPRESSAVG: 43145500 -30.9828 -44.9418 18.1733 -44.9554 22.3444 -35.0801 19.6446 -35.6866 17.0009 TIMING: 43145500 CPU: 5725.66, 0.00852678/step Wall: 5725.66, 0.00852678/step, 16.2352 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43145500 1833.8745 10444.3141 6867.4157 82.6713 -67626.1797 -703.3870 0.0000 0.0000 21822.0396 -27279.2515 308.4259 -49101.2911 -27112.0842 311.1200 111.2961 143.3693 311467.9697 3.3700 2.7875 LDB: ============= START OF LOAD BALANCING ============== 5727.63 LDB: ============== END OF LOAD BALANCING =============== 5727.63 LDB: =============== DONE WITH MIGRATION ================ 5727.63 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5727.97 LDB: Largest compute 2987 load 0.041210 is 13.7% of average load 0.300815 LDB: Average compute 0.010250 is 3.4% of average load 0.300815 LDB: TIME 5727.98 LOAD: AVG 0.300815 MAX 0.324124 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5727.98 LOAD: AVG 0.300815 MAX 0.324124 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5727.98 LOAD: AVG 0.300815 MAX 0.317295 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5727.98 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5727.99 PRESSURE: 43146000 109.422 124.735 -373.309 124.735 -681.018 85.7067 -373.309 85.7067 112.282 GPRESSURE: 43146000 16.5914 353.134 -190.217 -10.4159 -638.512 179.952 -365.406 -55.3673 196.357 PRESSAVG: 43146000 24.8298 16.4094 38.3351 16.4094 -16.8347 -13.9934 38.3351 -13.9934 -3.24777 GPRESSAVG: 43146000 24.9497 15.1729 38.2283 15.7267 -16.0738 -13.4768 39.2245 -15.3192 -3.5294 TIMING: 43146000 CPU: 5729.94, 0.00856169/step Wall: 5729.94, 0.00856169/step, 16.3005 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43146000 1848.3365 10355.2670 6906.1850 88.5669 -67746.3911 -611.6604 0.0000 0.0000 21875.7446 -27283.9517 309.1849 -49159.6962 -27122.5203 310.0541 -153.1047 -141.8545 311024.2492 1.5825 1.7822 PRESSURE: 43146500 -209.519 235.395 326.219 235.395 -57.0166 -37.9325 326.219 -37.9325 26.3439 GPRESSURE: 43146500 -185.646 244.289 206.909 243.751 -127.947 -17.1236 203.436 -66.6492 90.4026 PRESSAVG: 43146500 43.1125 10.3205 -22.0451 10.3205 -26.7796 -5.95156 -22.0451 -5.95156 15.6549 GPRESSAVG: 43146500 43.593 12.5102 -21.2804 9.37281 -28.3882 -6.16052 -24.0929 -7.16549 17.3734 TIMING: 43146500 CPU: 5734.22, 0.00856822/step Wall: 5734.22, 0.00856822/step, 16.3118 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43146500 1861.7380 10453.3279 6866.2507 82.3223 -67769.5085 -722.4710 0.0000 0.0000 21953.8716 -27274.4689 310.2892 -49228.3405 -27104.1111 310.3999 -80.0639 -74.3970 310720.2147 10.6626 10.8594 PRESSURE: 43147000 1070.96 -248.75 75.118 -248.75 201.977 -202.145 75.118 -202.145 -227.839 GPRESSURE: 43147000 999.051 -123.021 24.6404 -178.259 255.719 -217.357 118.043 -189.466 -171.908 PRESSAVG: 43147000 36.424 1.222 20.3633 1.222 11.6881 -43.1651 20.3633 -43.1651 7.13427 GPRESSAVG: 43147000 36.4028 1.91089 19.8218 -0.902874 10.2126 -43.7577 23.305 -42.2914 7.30433 TIMING: 43147000 CPU: 5738.48, 0.00851932/step Wall: 5738.48, 0.00851933/step, 16.2175 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43147000 1907.7300 10336.1479 6915.2528 69.8393 -67867.4446 -608.5288 0.0000 0.0000 21943.9778 -27303.0254 310.1493 -49247.0033 -27126.5456 310.2011 348.3644 360.9540 310323.3696 18.4154 17.9733 LDB: ============= START OF LOAD BALANCING ============== 5741.3 LDB: ============== END OF LOAD BALANCING =============== 5741.3 LDB: =============== DONE WITH MIGRATION ================ 5741.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5741.64 LDB: Largest compute 2939 load 0.039051 is 13.0% of average load 0.300379 LDB: Average compute 0.010229 is 3.4% of average load 0.300379 LDB: TIME 5741.65 LOAD: AVG 0.300379 MAX 0.323776 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5741.65 LOAD: AVG 0.300379 MAX 0.323776 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5741.65 LOAD: AVG 0.300379 MAX 0.316854 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5741.66 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5741.66 PRESSURE: 43147500 41.994 -216.221 160.936 -216.221 -36.6548 372.227 160.936 372.227 311.786 GPRESSURE: 43147500 46.0763 -307.338 207.871 -262.745 122.542 314.102 413.792 438.892 287.8 PRESSAVG: 43147500 18.6704 -2.50368 -36.0432 -2.50368 36.7141 -15.2429 -36.0432 -15.2429 -33.3533 GPRESSAVG: 43147500 16.7572 -3.14041 -35.8478 -3.32797 37.1622 -14.7352 -35.9738 -16.9829 -32.5318 TIMING: 43147500 CPU: 5742.76, 0.00855726/step Wall: 5742.76, 0.00855726/step, 16.2885 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43147500 1843.7672 10332.2927 6806.0450 83.4904 -67935.8413 -638.0840 0.0000 0.0000 22089.1251 -27419.2050 312.2008 -49508.3300 -27246.6582 310.3002 105.7085 152.1395 310598.8748 7.3437 7.1292 PRESSURE: 43148000 338.263 -46.4497 160.074 -46.4497 439.201 3.34024 160.074 3.34024 939.507 GPRESSURE: 43148000 300.877 -53.8276 139.795 -194.188 679.237 -26.3287 221.258 54.1932 814.582 PRESSAVG: 43148000 -9.8658 -86.2364 49.7608 -86.2364 20.6526 17.9752 49.7608 17.9752 -20.3616 GPRESSAVG: 43148000 -9.8284 -83.3591 52.3402 -86.2995 20.1864 18.4041 48.0666 19.5072 -20.7661 TIMING: 43148000 CPU: 5747.03, 0.00853449/step Wall: 5747.03, 0.00853449/step, 16.244 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43148000 1900.0657 10326.8226 6863.4946 72.3661 -67724.3496 -597.0281 0.0000 0.0000 21910.3403 -27248.2883 309.6739 -49158.6286 -27086.4268 309.5609 572.3236 598.2321 310467.7213 -3.1916 -3.4694 PRESSURE: 43148500 -523.215 123.373 -435.195 123.373 -159.418 -409.285 -435.195 -409.285 712.718 GPRESSURE: 43148500 -321.403 210.977 -361.112 130.654 -178.764 -351.337 -571.455 -374.085 613.945 PRESSAVG: 43148500 -24.8749 -29.3147 -87.8266 -29.3147 46.2178 -16.1385 -87.8266 -16.1385 15.6444 GPRESSAVG: 43148500 -25.0714 -30.7406 -88.0353 -28.2232 48.2753 -17.9946 -88.8132 -18.1627 15.2227 TIMING: 43148500 CPU: 5751.3, 0.00853608/step Wall: 5751.3, 0.00853608/step, 16.2458 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43148500 1913.3574 10280.9352 6852.0857 77.3904 -67744.8814 -727.0754 0.0000 0.0000 21831.6943 -27516.4937 308.5624 -49348.1881 -27346.5580 309.5294 10.0282 37.9263 311235.4651 12.3291 12.8089 LDB: ============= START OF LOAD BALANCING ============== 5754.98 LDB: ============== END OF LOAD BALANCING =============== 5754.98 LDB: =============== DONE WITH MIGRATION ================ 5754.98 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5755.33 LDB: Largest compute 130 load 0.039506 is 13.1% of average load 0.300852 LDB: Average compute 0.010243 is 3.4% of average load 0.300852 LDB: TIME 5755.33 LOAD: AVG 0.300852 MAX 0.324665 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5755.33 LOAD: AVG 0.300852 MAX 0.324665 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5755.33 LOAD: AVG 0.300852 MAX 0.316962 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5755.34 LDB: =============== DONE WITH MIGRATION ================ 5755.34 Info: useSync: 1 useProxySync: 0 PRESSURE: 43149000 -134.568 -57.6603 11.6441 -57.6603 -124.555 161.058 11.6441 161.058 538.738 GPRESSURE: 43149000 -8.87293 -107.895 145.117 -36.5162 -27.768 93.0755 -176.89 -84.0641 406.942 PRESSAVG: 43149000 6.47619 11.7645 -46.4221 11.7645 7.24681 -67.0135 -46.4221 -67.0135 4.96544 GPRESSAVG: 43149000 7.69851 12.0853 -45.4806 10.0339 8.58974 -67.6013 -47.2502 -63.435 5.93339 TIMING: 43149000 CPU: 5755.58, 0.00856975/step Wall: 5755.58, 0.00856975/step, 16.3087 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43149000 1835.3294 10232.8913 6861.7270 75.7869 -67780.5032 -630.4965 0.0000 0.0000 22073.6075 -27331.6576 311.9815 -49405.2650 -27156.2964 309.8020 93.2048 123.4335 310326.4970 6.2295 7.4072 PRESSURE: 43149500 -249.756 76.7334 -114.215 76.7334 -371.55 48.7234 -114.215 48.7234 -298.003 GPRESSURE: 43149500 -266.701 206.405 -69.2901 168.727 -238.481 -38.0552 -230.814 193.516 -384.581 PRESSAVG: 43149500 41.4986 2.62769 16.1152 2.62769 -30.2265 19.1808 16.1152 19.1808 0.542942 GPRESSAVG: 43149500 42.1534 1.04905 14.4786 2.12947 -29.6862 21.2691 15.7245 18.2241 1.69924 TIMING: 43149500 CPU: 5759.85, 0.00853928/step Wall: 5759.85, 0.00853928/step, 16.2495 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43149500 1902.0882 10444.9418 6830.0646 83.5418 -67743.5589 -702.9658 0.0000 0.0000 22088.4550 -27097.4334 312.1913 -49185.8884 -26933.3647 310.2120 -306.4364 -296.5875 310992.4148 3.9384 4.7221 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 -232.974 19.3524 309.153 19.3524 89.759 -215.875 309.153 -215.875 257.941 GPRESSURE: 43150000 -39.845 -110.821 329.013 19.4781 39.7294 -328.605 166.248 -201.426 200.315 PRESSAVG: 43150000 29.324 2.72772 31.4619 2.72772 -18.0789 13.1055 31.4619 13.1055 6.27516 GPRESSAVG: 43150000 29.8193 1.5289 31.2403 4.33479 -19.5396 13.297 31.6861 12.2999 4.75001 TIMING: 43150000 CPU: 5764.11, 0.00852539/step Wall: 5764.11, 0.00852539/step, 16.2219 hours remaining, 3832.585938 MB of memory 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 1894.9339 10495.3896 6853.8604 93.5370 -67944.7191 -388.1648 0.0000 0.0000 21858.8886 -27136.2745 308.9467 -48995.1631 -26967.0496 310.7825 38.2418 66.7332 311431.4180 5.8401 5.0099 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43150000 LDB: ============= START OF LOAD BALANCING ============== 5768.66 LDB: ============== END OF LOAD BALANCING =============== 5768.66 LDB: =============== DONE WITH MIGRATION ================ 5768.66 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5769.01 LDB: Largest compute 121 load 0.042851 is 14.3% of average load 0.300540 LDB: Average compute 0.010237 is 3.4% of average load 0.300540 LDB: TIME 5769.01 LOAD: AVG 0.30054 MAX 0.3281 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5769.01 LOAD: AVG 0.30054 MAX 0.3281 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5769.01 LOAD: AVG 0.30054 MAX 0.317063 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5769.02 LDB: =============== DONE WITH MIGRATION ================ 5769.02 Info: useSync: 1 useProxySync: 0 PRESSURE: 43150500 -267.092 198.865 -323.355 198.865 -66.2261 -239.425 -323.355 -239.425 -172.055 GPRESSURE: 43150500 -426.56 134.704 -324.216 306.637 122.488 -297.26 -48.741 -278.282 -174.051 PRESSAVG: 43150500 -59.8392 25.3957 55.9631 25.3957 26.2982 17.7052 55.9631 17.7052 -13.8228 GPRESSAVG: 43150500 -60.8725 25.5172 55.0234 24.8823 26.0796 16.3867 55.8914 21.0096 -13.3789 TIMING: 43150500 CPU: 5768.41, 0.00859135/step Wall: 5768.41, 0.00859135/step, 16.3462 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43150500 1908.1546 10364.3798 6829.6817 66.3489 -67698.4988 -728.0586 0.0000 0.0000 21721.2210 -27536.7715 307.0010 -49257.9925 -27372.8632 309.5587 -168.4577 -159.3742 311198.9937 -15.7879 -16.0573 PRESSURE: 43151000 344.814 -299.365 -345.991 -299.365 694.658 -144.32 -345.991 -144.32 548.72 GPRESSURE: 43151000 312.781 -248.573 -273.793 -58.6976 685.468 -88.2412 -107.152 -361.851 598.275 PRESSAVG: 43151000 -7.09047 40.8414 -10.4155 40.8414 -32.537 -49.5525 -10.4155 -49.5525 13.1379 GPRESSAVG: 43151000 -7.27072 39.9724 -8.59326 42.5466 -30.5099 -48.3284 -11.0738 -46.7587 15.3373 TIMING: 43151000 CPU: 5772.66, 0.00849367/step Wall: 5772.66, 0.00849367/step, 16.1592 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43151000 1846.2618 10334.8803 6807.9423 76.4286 -68026.2991 -411.8170 0.0000 0.0000 21794.5987 -27578.0044 308.0381 -49372.6031 -27406.0217 308.8687 529.3972 532.1748 310758.4986 -8.8299 -7.4811 PRESSURE: 43151500 368.146 218.572 21.3843 218.572 808.953 489.132 21.3843 489.132 563.726 GPRESSURE: 43151500 265.058 256.366 78.0342 94.985 819.616 346.515 -49.0197 416.915 639.222 PRESSAVG: 43151500 -34.3555 -5.79429 53.6751 -5.79429 27.2914 44.3815 53.6751 44.3815 7.80434 GPRESSAVG: 43151500 -32.2775 -4.33344 51.1568 -5.88937 26.8514 43.1935 52.6359 45.2563 8.34159 TIMING: 43151500 CPU: 5776.9, 0.00847964/step Wall: 5776.9, 0.00847963/step, 16.1313 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43151500 1869.8343 10345.3448 6829.7703 88.0904 -68149.3132 -405.6164 0.0000 0.0000 21763.7313 -27658.1584 307.6018 -49421.8897 -27482.1160 308.0580 580.2748 574.6318 310805.9879 0.2468 0.9718 LDB: ============= START OF LOAD BALANCING ============== 5782.26 LDB: ============== END OF LOAD BALANCING =============== 5782.26 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5782.26 LDB: ============= START OF LOAD BALANCING ============== 5782.6 LDB: Largest compute 2987 load 0.041024 is 13.6% of average load 0.300704 LDB: Average compute 0.010254 is 3.4% of average load 0.300704 LDB: TIME 5782.6 LOAD: AVG 0.300704 MAX 0.320597 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5782.6 LOAD: AVG 0.300704 MAX 0.320597 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5782.61 LOAD: AVG 0.300704 MAX 0.316262 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5782.61 LDB: =============== DONE WITH MIGRATION ================ 5782.61 Info: useSync: 1 useProxySync: 0 PRESSURE: 43152000 -75.8647 -28.2219 -110.85 -28.2219 323.496 -56.0635 -110.85 -56.0635 1148.42 GPRESSURE: 43152000 84.111 38.3633 -116.26 45.7589 358.068 -208.314 -103.719 1.50124 1056.19 PRESSAVG: 43152000 36.9252 0.541748 72.0279 0.541748 6.30857 -0.666945 72.0279 -0.666945 -2.77167 GPRESSAVG: 43152000 35.2626 1.12682 71.4118 0.29421 7.03157 -2.04383 72.7985 0.653172 -3.1695 TIMING: 43152000 CPU: 5781.15, 0.00850661/step Wall: 5781.15, 0.00850662/step, 16.1815 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43152000 1858.4835 10222.0067 6835.6779 83.2428 -68180.0261 -396.5051 0.0000 0.0000 21982.8440 -27594.2764 310.6987 -49577.1204 -27421.5443 308.8424 465.3496 499.4547 310760.3429 13.4874 13.0416 PRESSURE: 43152500 55.1479 -3.69813 236.805 -3.69813 -402.434 -584.821 236.805 -584.821 -513.26 GPRESSURE: 43152500 33.9035 -111.524 235.084 -156.227 -244.589 -651.958 426.255 -473.475 -668.995 PRESSAVG: 43152500 -76.9292 -18.1763 -42.5242 -18.1763 65.0374 -31.46 -42.5242 -31.46 -23.9383 GPRESSAVG: 43152500 -78.9873 -16.2282 -42.4196 -18.0153 66.3567 -30.9753 -41.5221 -33.2559 -24.7277 TIMING: 43152500 CPU: 5785.39, 0.00847/step Wall: 5785.39, 0.00847/step, 16.1106 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43152500 1886.1864 10543.5470 6882.8981 84.2023 -67676.1444 -666.8309 0.0000 0.0000 21826.0113 -27120.1301 308.4820 -48946.1414 -26950.5553 309.7412 -286.8486 -293.2268 312644.0373 -11.9434 -12.4528 PRESSURE: 43153000 -558.154 -457.64 -278.193 -457.64 352.639 -137.231 -278.193 -137.231 775.28 GPRESSURE: 43153000 -466.161 -226.845 -403.752 -277.485 301.009 -68.3226 -148.638 -151.022 773.641 PRESSAVG: 43153000 -19.3215 26.3829 -50.4205 26.3829 -17.434 -38.2055 -50.4205 -38.2055 8.09161 GPRESSAVG: 43153000 -20.0296 26.1112 -50.5757 26.6225 -16.833 -36.6098 -50.8359 -37.735 7.09331 TIMING: 43153000 CPU: 5789.65, 0.00853532/step Wall: 5789.65, 0.00853532/step, 16.2337 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43153000 1853.7916 10509.9946 6832.3427 89.0878 -67561.9956 -651.1975 0.0000 0.0000 21982.3538 -26945.6226 310.6917 -48927.9764 -26777.8523 311.3674 189.9216 202.8298 311111.3500 -9.5546 -9.9231 PRESSURE: 43153500 144.6 33.5449 -456.437 33.5449 -983.442 62.4881 -456.437 62.4881 -537.955 GPRESSURE: 43153500 -16.4127 115.453 -157.078 15.6311 -835.183 17.4263 -364.359 82.1739 -435.914 PRESSAVG: 43153500 -48.225 -24.6721 -72.9964 -24.6721 13.2626 -13.3912 -72.9964 -13.3912 -13.3009 GPRESSAVG: 43153500 -48.202 -25.5227 -74.9604 -24.9708 13.414 -13.952 -70.713 -13.195 -11.8299 TIMING: 43153500 CPU: 5793.92, 0.00853984/step Wall: 5793.92, 0.00853984/step, 16.2411 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43153500 1865.8039 10341.6054 6893.5072 84.4868 -67709.6365 -736.2928 0.0000 0.0000 22050.9132 -27209.6127 311.6607 -49260.5259 -27036.6752 311.2273 -458.9322 -429.1698 312239.2940 -16.0878 -15.5393 LDB: ============= START OF LOAD BALANCING ============== 5795.9 LDB: ============== END OF LOAD BALANCING =============== 5795.9 LDB: =============== DONE WITH MIGRATION ================ 5795.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5796.24 LDB: Largest compute 2987 load 0.039527 is 13.2% of average load 0.299592 LDB: Average compute 0.010258 is 3.4% of average load 0.299592 LDB: TIME 5796.24 LOAD: AVG 0.299592 MAX 0.330283 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5796.24 LOAD: AVG 0.299592 MAX 0.330283 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5796.25 LOAD: AVG 0.299592 MAX 0.315762 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5796.25 LDB: =============== DONE WITH MIGRATION ================ 5796.25 Info: useSync: 1 useProxySync: 0 PRESSURE: 43154000 788.278 -24.9605 63.712 -24.9605 -111.786 7.64824 63.712 7.64824 313.7 GPRESSURE: 43154000 846.089 50.0994 144.603 -17.4983 -62.2009 17.9636 8.62486 -80.8639 296.827 PRESSAVG: 43154000 49.5878 20.106 -17.1201 20.106 -44.4645 -42.6907 -17.1201 -42.6907 7.22727 GPRESSAVG: 43154000 49.0986 18.5439 -17.709 19.096 -43.1273 -42.2481 -17.0618 -44.334 7.05902 TIMING: 43154000 CPU: 5798.18, 0.00851935/step Wall: 5798.18, 0.00851935/step, 16.201 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43154000 1792.2114 10349.6653 6879.4070 77.8384 -67954.7455 -496.4457 0.0000 0.0000 22090.4582 -27261.6109 312.2196 -49352.0691 -27086.6364 310.5951 330.0640 360.2384 310956.0898 4.1168 4.3435 PRESSURE: 43154500 411.985 -116.623 62.6343 -116.623 9.12494 -475.234 62.6343 -475.234 273.409 GPRESSURE: 43154500 331.1 -99.3914 188.796 -159.401 82.8209 -484.282 163.23 -507.65 370.934 PRESSAVG: 43154500 -10.9008 9.89021 2.75774 9.89021 -36.7242 -12.1875 2.75774 -12.1875 -2.40314 GPRESSAVG: 43154500 -10.7163 10.2404 3.30212 8.52522 -37.9254 -13.9449 3.3635 -15.1941 -0.67712 TIMING: 43154500 CPU: 5802.43, 0.00850105/step Wall: 5802.43, 0.00850105/step, 16.165 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43154500 1899.0790 10268.1911 6799.4100 89.5207 -67778.9924 -527.7431 0.0000 0.0000 22040.5271 -27210.0074 311.5139 -49250.5345 -27038.4115 310.4915 231.5060 261.6184 310469.2066 -16.6760 -16.4396 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 -42.4537 269.183 -54.9316 269.183 49.1463 -558.882 -54.9316 -558.882 -260.844 GPRESSURE: 43155000 -24.3588 229.277 -171.794 189.828 87.214 -478.443 -94.7228 -391.539 -266.833 PRESSAVG: 43155000 6.49802 11.074 -47.6548 11.074 9.15025 -20.5151 -47.6548 -20.5151 11.5777 GPRESSAVG: 43155000 6.39976 11.6803 -45.5554 11.3243 10.0725 -20.1475 -45.8775 -19.6855 10.1034 TIMING: 43155000 CPU: 5806.68, 0.00849345/step Wall: 5806.68, 0.00849345/step, 16.1494 hours remaining, 3832.585938 MB of memory 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 1884.9067 10348.5069 6876.3209 68.9137 -67912.9075 -619.6967 0.0000 0.0000 21978.8146 -27375.1415 310.6417 -49353.9560 -27209.8875 309.6731 -84.7170 -67.9926 310496.6385 9.0753 8.8586 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43155000 LDB: ============= START OF LOAD BALANCING ============== 5809.5 LDB: ============== END OF LOAD BALANCING =============== 5809.5 LDB: =============== DONE WITH MIGRATION ================ 5809.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5809.85 LDB: Largest compute 2987 load 0.043337 is 14.3% of average load 0.302301 LDB: Average compute 0.010295 is 3.4% of average load 0.302301 LDB: TIME 5809.85 LOAD: AVG 0.302301 MAX 0.325056 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5809.85 LOAD: AVG 0.302301 MAX 0.325056 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5809.85 LOAD: AVG 0.302301 MAX 0.318771 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5809.86 LDB: =============== DONE WITH MIGRATION ================ 5809.86 Info: useSync: 1 useProxySync: 0 PRESSURE: 43155500 994.176 -60.3343 395.798 -60.3343 -471.31 -260.361 395.798 -260.361 215.527 GPRESSURE: 43155500 858.418 78.8054 315 -164.212 -247.897 -198.223 384.085 -124.159 146.795 PRESSAVG: 43155500 22.767 10.214 35.5965 10.214 -17.0213 16.2263 35.5965 16.2263 2.55635 GPRESSAVG: 43155500 22.0804 9.51727 33.5491 9.72686 -14.6846 15.1241 34.2305 15.294 1.31365 TIMING: 43155500 CPU: 5810.93, 0.00849301/step Wall: 5810.93, 0.00849301/step, 16.1473 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43155500 1849.9637 10363.3946 6826.1572 82.9074 -67857.6637 -561.4331 0.0000 0.0000 21972.5461 -27324.1279 310.5531 -49296.6740 -27162.9363 309.6122 246.1309 252.4386 312348.2183 2.7674 2.9032 PRESSURE: 43156000 -292.977 193.041 130.295 193.041 207.188 -14.9989 130.295 -14.9989 -119.757 GPRESSURE: 43156000 -217.401 131.984 172.499 143.274 249.926 117.614 308.68 143.001 -162.107 PRESSAVG: 43156000 -32.0408 -40.0945 -16.8974 -40.0945 -30.0449 -47.9562 -16.8974 -47.9562 -2.05112 GPRESSAVG: 43156000 -31.8399 -36.7715 -18.207 -38.3277 -31.4748 -46.5515 -17.3222 -46.4223 -0.207339 TIMING: 43156000 CPU: 5815.18, 0.00851254/step Wall: 5815.18, 0.00851254/step, 16.1833 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43156000 1873.0214 10285.0896 6815.2730 83.0466 -67985.1577 -402.4936 0.0000 0.0000 21713.6894 -27617.5312 306.8945 -49331.2207 -27448.3493 308.1984 -68.5154 -43.1940 312818.4664 -21.3789 -21.1740 PRESSURE: 43156500 -633.406 65.2271 61.5237 65.2271 -218.809 33.3578 61.5237 33.3578 -90.7101 GPRESSURE: 43156500 -596.057 54.4379 -1.05649 56.8449 -175.487 6.77829 29.2513 89.3334 -24.2959 PRESSAVG: 43156500 -46.2654 -15.3424 35.7228 -15.3424 -14.3756 2.49425 35.7228 2.49425 21.9641 GPRESSAVG: 43156500 -45.7714 -16.4604 33.8822 -13.6378 -15.0596 0.871051 34.3973 2.23276 21.4128 TIMING: 43156500 CPU: 5819.43, 0.00850052/step Wall: 5819.43, 0.00850052/step, 16.1592 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43156500 1885.0832 10183.3703 6883.7476 75.3339 -67855.6198 -493.1662 0.0000 0.0000 21910.0436 -27411.2074 309.6697 -49321.2510 -27241.7349 308.4242 -314.3081 -265.2798 312511.6925 -12.8923 -13.1394 LDB: ============= START OF LOAD BALANCING ============== 5823.11 LDB: ============== END OF LOAD BALANCING =============== 5823.11 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5823.11 LDB: ============= START OF LOAD BALANCING ============== 5823.46 LDB: Largest compute 3327 load 0.040227 is 13.4% of average load 0.300495 LDB: Average compute 0.010253 is 3.4% of average load 0.300495 LDB: TIME 5823.46 LOAD: AVG 0.300495 MAX 0.331133 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5823.46 LOAD: AVG 0.300495 MAX 0.331133 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5823.47 LOAD: AVG 0.300495 MAX 0.316965 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5823.47 LDB: =============== DONE WITH MIGRATION ================ 5823.47 Info: useSync: 1 useProxySync: 0 PRESSURE: 43157000 370.493 7.75655 90.8529 7.75655 139.42 211.336 90.8529 211.336 226.184 GPRESSURE: 43157000 302.276 -22.0575 157.576 38.9992 277.092 114.964 -61.1606 105.027 199.445 PRESSAVG: 43157000 67.068 -18.9713 20.5992 -18.9713 -24.4212 -26.9315 20.5992 -26.9315 31.5757 GPRESSAVG: 43157000 66.2394 -21.1542 19.5172 -19.3912 -23.1071 -26.4207 23.2355 -30.6683 31.0309 TIMING: 43157000 CPU: 5823.71, 0.00856256/step Wall: 5823.71, 0.00856256/step, 16.276 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43157000 1895.3060 10231.6441 6865.2967 80.2440 -67827.2412 -538.7266 0.0000 0.0000 21930.9398 -27362.5372 309.9651 -49293.4770 -27199.2656 309.0779 245.3658 259.6045 311595.8054 24.7408 24.7211 PRESSURE: 43157500 -566.738 -52.1959 -255.22 -52.1959 372.675 -37.9512 -255.22 -37.9512 6.35595 GPRESSURE: 43157500 -357.241 36.3941 -298.603 -38.7424 395.88 133.289 -259.691 -186.315 -97.1442 PRESSAVG: 43157500 -49.5935 -5.90749 -37.985 -5.90749 75.6335 -4.89333 -37.985 -4.89333 -3.09979 GPRESSAVG: 43157500 -48.617 -6.9943 -38.8939 -4.43412 75.5222 -5.69643 -38.8954 -7.46115 -2.15017 TIMING: 43157500 CPU: 5827.98, 0.00852365/step Wall: 5827.98, 0.00852365/step, 16.2008 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43157500 1919.2052 10390.7479 6849.6774 80.1822 -67633.9901 -683.3171 0.0000 0.0000 22012.5298 -27064.9646 311.1182 -49077.4945 -26900.0772 309.8849 -62.5691 -19.5019 311503.0781 7.6467 8.2517 PRESSURE: 43158000 446.351 -185.122 45.468 -185.122 -182.056 63.4988 45.468 63.4988 -250.651 GPRESSURE: 43158000 392.08 -15.6787 -77.1301 -182.205 -100.597 151.606 38.1068 -58.2673 -230.752 PRESSAVG: 43158000 -22.3813 -7.95991 -7.95223 -7.95991 3.73215 -33.4987 -7.95223 -33.4987 7.49933 GPRESSAVG: 43158000 -21.62 -7.45912 -7.07157 -9.51967 4.07793 -33.234 -7.44795 -35.4974 8.6936 TIMING: 43158000 CPU: 5832.22, 0.00848292/step Wall: 5832.22, 0.00848292/step, 16.1223 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43158000 1885.2218 10396.3761 6842.2309 87.7127 -67688.4477 -682.1982 0.0000 0.0000 22069.3441 -27089.7602 311.9212 -49159.1043 -26912.1019 312.1119 4.5478 20.2437 312158.5953 -3.7166 -2.9495 LDB: ============= START OF LOAD BALANCING ============== 5836.72 LDB: ============== END OF LOAD BALANCING =============== 5836.72 LDB: =============== DONE WITH MIGRATION ================ 5836.72 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5837.06 LDB: Largest compute 167 load 0.040644 is 13.5% of average load 0.300611 LDB: Average compute 0.010263 is 3.4% of average load 0.300611 LDB: TIME 5837.07 LOAD: AVG 0.300611 MAX 0.334553 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5837.07 LOAD: AVG 0.300611 MAX 0.334553 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5837.07 LOAD: AVG 0.300611 MAX 0.316987 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5837.07 LDB: =============== DONE WITH MIGRATION ================ 5837.08 Info: useSync: 1 useProxySync: 0 PRESSURE: 43158500 131.934 -259.437 -3.68494 -259.437 167.375 -382.505 -3.68494 -382.505 -583.238 GPRESSURE: 43158500 -56.0458 -296.937 126.074 -299.39 245.735 -171.423 -85.0322 -587.619 -444.187 PRESSAVG: 43158500 -104.348 61.2661 13.3734 61.2661 64.1074 -90.7895 13.3734 -90.7895 -12.5904 GPRESSAVG: 43158500 -102.65 58.0262 14.7757 61.141 63.3945 -92.0397 12.0808 -89.8342 -11.1233 TIMING: 43158500 CPU: 5836.47, 0.00849894/step Wall: 5836.47, 0.00849894/step, 16.1515 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43158500 1849.8386 10360.2850 6881.3449 87.0347 -67711.9684 -488.6358 0.0000 0.0000 22074.0598 -26948.0412 311.9879 -49022.1011 -26775.6101 311.0785 -94.6430 -84.8328 310967.6083 -17.6102 -16.7930 PRESSURE: 43159000 419.272 30.046 115.54 30.046 417.489 218.243 115.54 218.243 -188.579 GPRESSURE: 43159000 390.205 42.9397 127.183 -83.1492 386.43 231.042 -95.0739 201.671 -71.0364 PRESSAVG: 43159000 -29.0104 77.0043 -66.5215 77.0043 77.6017 -48.5112 -66.5215 -48.5112 -33.6654 GPRESSAVG: 43159000 -30.3008 76.4426 -66.8771 74.5135 77.5062 -47.7733 -66.9602 -46.3399 -34.007 TIMING: 43159000 CPU: 5840.72, 0.00850342/step Wall: 5840.72, 0.00850342/step, 16.1589 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43159000 1852.2492 10324.2916 6906.9239 76.6552 -67938.7301 -431.9928 0.0000 0.0000 22193.7048 -27016.8983 313.6789 -49210.6031 -26844.8778 311.5171 216.0606 235.1994 309476.1640 4.9753 4.3995 PRESSURE: 43159500 -95.2109 44.3645 -39.968 44.3645 -333.856 -375.221 -39.968 -375.221 -278.387 GPRESSURE: 43159500 -168.302 260.786 97.7576 -15.2929 -263.352 -304.633 -96.5029 -42.5246 -236.953 PRESSAVG: 43159500 -9.85925 81.7213 -16.2411 81.7213 50.0319 -12.3478 -16.2411 -12.3478 8.17651 GPRESSAVG: 43159500 -10.7187 82.0962 -16.8563 82.0597 49.6444 -14.8714 -16.5924 -12.4086 10.3209 TIMING: 43159500 CPU: 5844.97, 0.00850341/step Wall: 5844.97, 0.00850341/step, 16.1577 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43159500 1900.0174 10253.9071 6887.1874 83.7678 -67856.2623 -606.7834 0.0000 0.0000 21981.7651 -27356.4009 310.6834 -49338.1660 -27190.6148 310.4999 -235.8179 -222.8691 311008.8696 16.1164 16.4155 LDB: ============= START OF LOAD BALANCING ============== 5850.35 LDB: ============== END OF LOAD BALANCING =============== 5850.35 LDB: =============== DONE WITH MIGRATION ================ 5850.35 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5850.69 LDB: Largest compute 2987 load 0.043375 is 14.4% of average load 0.300178 LDB: Average compute 0.010258 is 3.4% of average load 0.300178 LDB: TIME 5850.7 LOAD: AVG 0.300178 MAX 0.325789 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5850.7 LOAD: AVG 0.300178 MAX 0.325789 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5850.7 LOAD: AVG 0.300178 MAX 0.316631 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5850.7 LDB: =============== DONE WITH MIGRATION ================ 5850.71 Info: useSync: 1 useProxySync: 0 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 -413.432 266.097 488.891 266.097 297.056 154.006 488.891 154.006 -203.39 GPRESSURE: 43160000 -363.224 191.694 494.688 147.166 211.114 194.876 196.997 -241.894 -98.7865 PRESSAVG: 43160000 -14.5709 46.9379 -27.5389 46.9379 26.5227 -74.1006 -27.5389 -74.1006 0.6083 GPRESSAVG: 43160000 -15.2831 46.4245 -25.99 46.3922 27.7131 -73.2251 -26.1201 -73.1073 1.05092 TIMING: 43160000 CPU: 5849.26, 0.00857689/step Wall: 5849.26, 0.0085769/step, 16.2961 hours remaining, 3832.585938 MB of memory 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 1877.4862 10245.8515 6867.7554 80.2160 -67743.5199 -510.6230 0.0000 0.0000 21852.0098 -27330.8239 308.8495 -49182.8337 -27164.5180 309.9153 -106.5884 -83.6319 311501.5710 4.1867 4.4936 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43160000 PRESSURE: 43160500 -820.128 -224.012 -125.89 -224.012 223.637 -185.564 -125.89 -185.564 526.133 GPRESSURE: 43160500 -685.357 -93.6978 0.679324 -256.552 238.241 -189.738 98.9939 -256.864 465.246 PRESSAVG: 43160500 -89.7557 7.01658 49.3015 7.01658 88.1738 -28.1852 49.3015 -28.1852 -5.74633 GPRESSAVG: 43160500 -91.0161 8.04749 50.8921 4.97073 89.124 -31.5351 51.9234 -26.4862 -5.16626 TIMING: 43160500 CPU: 5853.5, 0.00849147/step Wall: 5853.5, 0.00849146/step, 16.1326 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43160500 1872.0390 10358.9092 6900.4520 86.5461 -67741.8559 -700.7571 0.0000 0.0000 22044.9523 -27179.7144 311.5765 -49224.6667 -27005.3925 310.5627 -23.4523 6.0433 311809.4846 -2.4427 -2.3528 PRESSURE: 43161000 -412.439 -80.0412 130.372 -80.0412 -605.332 -278.284 130.372 -278.284 -664.89 GPRESSURE: 43161000 -348.082 -163.916 40.9029 -94.6617 -538.899 -403.5 84.121 -240.193 -652.699 PRESSAVG: 43161000 -47.1962 -2.67102 32.4706 -2.67102 26.6313 12.6554 32.4706 12.6554 10.8117 GPRESSAVG: 43161000 -46.1652 -4.94824 32.6611 -3.97979 25.7424 14.5177 32.877 11.5316 10.5736 TIMING: 43161000 CPU: 5857.77, 0.00852257/step Wall: 5857.77, 0.00852257/step, 16.1905 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43161000 1869.9176 10377.8726 6883.6471 92.9807 -68005.9498 -583.9111 0.0000 0.0000 21826.0557 -27539.3871 308.4827 -49365.4429 -27365.2670 311.4578 -560.8871 -513.2270 311695.8560 -3.2510 -3.2831 PRESSURE: 43161500 434.055 16.5844 185.479 16.5844 -166.53 -243.076 185.479 -243.076 49.7966 GPRESSURE: 43161500 318.078 37.0054 276.555 -137.983 -54.1806 -336.282 40.8215 -193.877 139.746 PRESSAVG: 43161500 16.2407 50.3717 -14.2038 50.3717 61.2649 -30.0407 -14.2038 -30.0407 24.7752 GPRESSAVG: 43161500 17.2638 50.9945 -13.3941 49.3879 60.2547 -31.3806 -15.0616 -30.1188 23.9656 TIMING: 43161500 CPU: 5862, 0.00845949/step Wall: 5862, 0.00845949/step, 16.0695 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43161500 1865.5370 10315.8871 6869.5836 82.1806 -67873.1926 -575.8558 0.0000 0.0000 21633.4505 -27682.4096 305.7604 -49315.8601 -27504.5483 308.5712 105.7739 134.5478 311207.3534 34.0936 33.8280 LDB: ============= START OF LOAD BALANCING ============== 5863.97 LDB: ============== END OF LOAD BALANCING =============== 5863.97 LDB: =============== DONE WITH MIGRATION ================ 5863.97 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5864.31 LDB: Largest compute 2987 load 0.040588 is 13.5% of average load 0.300469 LDB: Average compute 0.010253 is 3.4% of average load 0.300469 LDB: TIME 5864.31 LOAD: AVG 0.300469 MAX 0.326061 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5864.31 LOAD: AVG 0.300469 MAX 0.326061 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5864.32 LOAD: AVG 0.300469 MAX 0.316777 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5864.32 LDB: =============== DONE WITH MIGRATION ================ 5864.32 Info: useSync: 1 useProxySync: 0 PRESSURE: 43162000 473.744 86.7644 315.991 86.7644 -28.4859 304.449 315.991 304.449 484.768 GPRESSURE: 43162000 454.684 -39.4922 296.732 105.313 157.613 327.069 402.641 45.7203 357.314 PRESSAVG: 43162000 -63.9839 61.2455 32.3838 61.2455 58.2137 49.7385 32.3838 49.7385 -7.76669 GPRESSAVG: 43162000 -64.7036 57.916 32.7637 65.4308 58.5998 48.8134 35.2529 47.6112 -7.74583 TIMING: 43162000 CPU: 5866.29, 0.00859777/step Wall: 5866.29, 0.00859778/step, 16.331 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43162000 1819.5856 10346.9799 6847.8554 80.2694 -67833.9116 -551.1842 0.0000 0.0000 21897.1504 -27393.2550 309.4875 -49290.4054 -27226.4901 308.4835 310.0085 323.2036 311374.0570 -4.5123 -4.6166 PRESSURE: 43162500 10.4248 82.7382 -66.8856 82.7382 435.82 -75.6759 -66.8856 -75.6759 -218.523 GPRESSURE: 43162500 55.2465 1.00926 -116.997 -2.5949 415.752 -73.5198 -42.3449 -40.3212 -219.834 PRESSAVG: 43162500 -34.3118 42.3284 10.1545 42.3284 36.2533 -50.281 10.1545 -50.281 19.7698 GPRESSAVG: 43162500 -33.2296 42.9169 10.2493 43.0296 34.9509 -52.5432 11.0431 -47.4407 19.0447 TIMING: 43162500 CPU: 5870.58, 0.0085654/step Wall: 5870.58, 0.0085654/step, 16.2683 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43162500 1857.3652 10319.3572 6861.8893 81.4228 -67923.5399 -447.0081 0.0000 0.0000 22186.1848 -27064.3287 313.5726 -49250.5135 -26885.4086 309.9987 75.9071 83.7214 310770.5079 7.2371 6.9220 PRESSURE: 43163000 -185.168 35.0273 218.708 35.0273 -729.136 -218.491 218.708 -218.491 592.743 GPRESSURE: 43163000 -140.147 -130.261 177.971 60.6382 -497.288 -338.61 168.527 -134.637 350.394 PRESSAVG: 43163000 -30.324 34.9129 63.9446 34.9129 51.9177 -24.0995 63.9446 -24.0995 -13.4866 GPRESSAVG: 43163000 -28.4219 36.2841 63.3676 33.0756 52.8846 -24.5877 63.3151 -25.9823 -13.4 TIMING: 43163000 CPU: 5874.85, 0.00853682/step Wall: 5874.85, 0.00853682/step, 16.2129 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43163000 1891.3581 10440.6064 6838.8007 83.0218 -67843.5765 -602.6969 0.0000 0.0000 21915.6167 -27276.8697 309.7485 -49192.4863 -27101.7486 311.2106 -107.1871 -95.6802 311263.5405 2.7024 3.6876 LDB: ============= START OF LOAD BALANCING ============== 5877.67 LDB: ============== END OF LOAD BALANCING =============== 5877.67 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5877.67 LDB: ============= START OF LOAD BALANCING ============== 5878.01 LDB: Largest compute 130 load 0.040023 is 13.3% of average load 0.301569 LDB: Average compute 0.010263 is 3.4% of average load 0.301569 LDB: TIME 5878.02 LOAD: AVG 0.301569 MAX 0.329189 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5878.02 LOAD: AVG 0.301569 MAX 0.329189 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5878.02 LOAD: AVG 0.301569 MAX 0.317425 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5878.02 LDB: =============== DONE WITH MIGRATION ================ 5878.03 Info: useSync: 1 useProxySync: 0 PRESSURE: 43163500 -268.4 410.02 -266.412 410.02 -180.146 177.704 -266.412 177.704 -26.6378 GPRESSURE: 43163500 -217.916 347.801 -120.977 382.583 -198.107 129.503 -318.428 379.311 -55.3571 PRESSAVG: 43163500 -2.5771 34.3069 -14.2997 34.3069 41.5045 -39.9871 -14.2997 -39.9871 10.7918 GPRESSAVG: 43163500 -3.14024 35.2725 -13.4754 32.3727 39.9007 -38.7365 -12.9926 -38.4773 10.4315 TIMING: 43163500 CPU: 5879.14, 0.00858489/step Wall: 5879.14, 0.00858489/step, 16.303 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43163500 1893.9568 10306.5504 6829.9574 81.1120 -67591.4013 -691.8803 0.0000 0.0000 21947.9401 -27223.7648 310.2053 -49171.7049 -27053.9572 309.9779 -158.3944 -157.1268 311825.2977 16.5731 15.7306 PRESSURE: 43164000 515.071 75.9149 16.9743 75.9149 490.224 -29.8184 16.9743 -29.8184 242.741 GPRESSURE: 43164000 361.224 167.43 -2.06383 55.0179 566.157 -6.94315 -103.122 52.3602 391.637 PRESSAVG: 43164000 -18.9068 63.1173 32.4204 63.1173 -23.28 -28.4122 32.4204 -28.4122 17.7621 GPRESSAVG: 43164000 -18.9837 60.1021 30.3033 64.0474 -23.0334 -26.4411 31.6078 -27.2433 18.1206 TIMING: 43164000 CPU: 5883.38, 0.0084907/step Wall: 5883.38, 0.0084907/step, 16.1229 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43164000 1862.1353 10379.3002 6846.8160 89.5949 -67995.0628 -315.6174 0.0000 0.0000 22021.6020 -27111.2319 311.2465 -49132.8339 -26939.4081 310.4887 416.0118 439.6725 312258.7566 -8.1416 -7.9655 PRESSURE: 43164500 231.142 -442.039 -258.66 -442.039 173.177 -221.62 -258.66 -221.62 113.504 GPRESSURE: 43164500 345.209 -242.585 -243.536 -388.987 150.895 -238.516 -456.727 -32.5276 69.9067 PRESSAVG: 43164500 18.8078 26.3921 -31.1525 26.3921 24.7379 -33.5719 -31.1525 -33.5719 0.431873 GPRESSAVG: 43164500 18.5009 25.4661 -30.9184 24.3634 23.6281 -35.1664 -30.4542 -32.7766 -1.58621 TIMING: 43164500 CPU: 5887.63, 0.00850035/step Wall: 5887.63, 0.00850035/step, 16.14 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43164500 1910.0844 10430.7652 6869.6046 78.8104 -68074.7585 -457.3537 0.0000 0.0000 22002.0974 -27240.7503 310.9708 -49242.8477 -27072.8479 310.4974 172.6075 188.6703 310121.6718 14.6592 13.5142 LDB: ============= START OF LOAD BALANCING ============== 5891.3 LDB: ============== END OF LOAD BALANCING =============== 5891.3 LDB: =============== DONE WITH MIGRATION ================ 5891.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5891.64 LDB: Largest compute 1414 load 0.040508 is 13.5% of average load 0.300867 LDB: Average compute 0.010265 is 3.4% of average load 0.300867 LDB: TIME 5891.64 LOAD: AVG 0.300867 MAX 0.326435 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5891.64 LOAD: AVG 0.300867 MAX 0.326435 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5891.65 LOAD: AVG 0.300867 MAX 0.317254 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5891.65 LDB: =============== DONE WITH MIGRATION ================ 5891.65 Info: useSync: 1 useProxySync: 0 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 788.89 -138.38 -210.692 -138.38 878.417 -523.089 -210.692 -523.089 655.202 GPRESSURE: 43165000 687.319 -98.7287 -119.266 -191.212 993.816 -498.105 -61.6246 -450.845 654.432 PRESSAVG: 43165000 -44.846 -34.9611 16.8557 -34.9611 41.4593 -30.121 16.8557 -30.121 21.933 GPRESSAVG: 43165000 -45.054 -34.2536 19.4934 -36.8309 41.7567 -28.9099 18.3818 -31.8944 23.348 TIMING: 43165000 CPU: 5891.9, 0.00854176/step Wall: 5891.9, 0.00854176/step, 16.2175 hours remaining, 3832.585938 MB of memory 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 1830.4606 10346.1286 6845.8753 79.6183 -68204.6424 -312.5522 0.0000 0.0000 22276.4854 -27138.6264 314.8489 -49415.1119 -26962.3458 310.5781 774.1700 778.5225 309338.6784 6.1821 6.6836 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43165000 PRESSURE: 43165500 580.965 -366.156 -138.54 -366.156 773.147 24.7993 -138.54 24.7993 207.898 GPRESSURE: 43165500 522.282 -294.123 -130.971 -140.996 643.667 -202.671 44.4742 226.862 409.102 PRESSAVG: 43165500 -21.536 34.9198 -60.9308 34.9198 66.7691 -0.555475 -60.9308 -0.555475 -0.0372884 GPRESSAVG: 43165500 -18.6357 35.6752 -60.375 35.4687 66.2638 -1.98545 -61.7325 -1.99485 0.688223 TIMING: 43165500 CPU: 5896.15, 0.00849099/step Wall: 5896.15, 0.00849099/step, 16.1199 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43165500 1907.4400 10383.1505 6857.2019 76.5844 -67877.3452 -454.7690 0.0000 0.0000 21915.4646 -27192.2727 309.7463 -49107.7373 -27018.8425 310.8489 520.6697 525.0169 310549.1970 15.0653 16.1055 PRESSURE: 43166000 -343.649 -144.494 224.493 -144.494 381.9 79.1459 224.493 79.1459 -570.381 GPRESSURE: 43166000 -409.83 -137.592 207.5 -217.187 386.098 -56.9932 177.002 178.391 -410.327 PRESSAVG: 43166000 -116.95 5.13313 0.393654 5.13313 72.8421 47.1561 0.393654 47.1561 -26.5726 GPRESSAVG: 43166000 -119.467 4.99807 0.888587 2.54207 72.7711 44.8358 1.44092 48.5132 -23.6303 TIMING: 43166000 CPU: 5900.4, 0.0084929/step Wall: 5900.4, 0.0084929/step, 16.1224 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43166000 1850.9227 10292.0841 6834.7857 77.1674 -67702.4627 -690.4971 0.0000 0.0000 21972.0100 -27365.9899 310.5455 -49337.9999 -27191.1192 310.6103 -177.3764 -144.6865 311361.5564 -23.5602 -23.4422 LDB: ============= START OF LOAD BALANCING ============== 5904.92 LDB: ============== END OF LOAD BALANCING =============== 5904.92 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5904.92 LDB: ============= START OF LOAD BALANCING ============== 5905.27 LDB: Largest compute 154 load 0.041229 is 13.7% of average load 0.300477 LDB: Average compute 0.010247 is 3.4% of average load 0.300477 LDB: TIME 5905.27 LOAD: AVG 0.300477 MAX 0.325218 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5905.27 LOAD: AVG 0.300477 MAX 0.325218 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5905.27 LOAD: AVG 0.300477 MAX 0.316807 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5905.28 LDB: =============== DONE WITH MIGRATION ================ 5905.28 Info: useSync: 1 useProxySync: 0 PRESSURE: 43166500 16.1552 -176.948 439.777 -176.948 -112.463 -294.393 439.777 -294.393 -179.181 GPRESSURE: 43166500 45.7659 -292.088 187.002 12.8478 -82.0153 -183.376 539.617 -184.613 -193.918 PRESSAVG: 43166500 -7.25359 -11.9441 9.12554 -11.9441 64.5149 16.1273 9.12554 16.1273 7.8312 GPRESSAVG: 43166500 -8.82874 -12.6845 10.2473 -10.4283 62.5473 15.0265 7.75801 16.4395 8.57623 TIMING: 43166500 CPU: 5904.66, 0.00853634/step Wall: 5904.66, 0.00853634/step, 16.2036 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43166500 1890.2656 10508.4893 6858.3071 87.5517 -67552.7210 -818.7810 0.0000 0.0000 21984.7196 -27042.1687 310.7252 -49026.8884 -26875.8987 310.9074 -91.8295 -76.7224 311296.7162 21.6975 20.7649 PRESSURE: 43167000 -413.077 -48.5728 -378.263 -48.5728 793.202 126.68 -378.263 126.68 149.779 GPRESSURE: 43167000 -225.399 188.886 -354.93 50.1597 641.58 59.3504 -82.4667 101.206 82.0099 PRESSAVG: 43167000 -58.9724 40.0193 -9.22706 40.0193 104.378 -24.4899 -9.22706 -24.4899 31.9879 GPRESSAVG: 43167000 -58.1409 39.5492 -8.66166 38.9658 102.906 -24.7268 -9.89782 -24.7281 29.5765 TIMING: 43167000 CPU: 5908.92, 0.00851415/step Wall: 5908.92, 0.00851415/step, 16.1603 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43167000 1907.6797 10271.8442 6858.5771 81.1338 -67985.7903 -537.1187 0.0000 0.0000 22240.8862 -27162.7880 314.3457 -49403.6742 -26982.1215 311.2889 176.6348 166.0634 311258.2458 25.7980 24.7805 PRESSURE: 43167500 -194.908 -370.228 4.53511 -370.228 523.537 227.442 4.53511 227.442 -90.2862 GPRESSURE: 43167500 -165.215 -62.7682 -157.782 -360.359 522.415 256.772 -162.295 195.977 -84.5223 PRESSAVG: 43167500 -78.917 20.7206 6.15306 20.7206 72.8812 2.93492 6.15306 2.93492 -9.54004 GPRESSAVG: 43167500 -78.5363 21.5217 6.55664 20.054 74.6501 3.69298 5.7327 2.41069 -11.2651 TIMING: 43167500 CPU: 5913.15, 0.00846377/step Wall: 5913.15, 0.00846377/step, 16.0635 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43167500 1878.3433 10392.7492 6870.1127 87.2773 -68196.6876 -397.6868 0.0000 0.0000 21796.7959 -27569.0961 308.0691 -49365.8920 -27403.9876 309.7454 79.4474 90.8924 311062.0405 -5.1920 -5.0504 LDB: ============= START OF LOAD BALANCING ============== 5918.53 LDB: ============== END OF LOAD BALANCING =============== 5918.53 LDB: =============== DONE WITH MIGRATION ================ 5918.53 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5918.87 LDB: Largest compute 130 load 0.041247 is 13.7% of average load 0.300957 LDB: Average compute 0.010278 is 3.4% of average load 0.300957 LDB: TIME 5918.87 LOAD: AVG 0.300957 MAX 0.322607 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5918.88 LOAD: AVG 0.300957 MAX 0.322607 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5918.88 LOAD: AVG 0.300957 MAX 0.317248 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5918.88 LDB: =============== DONE WITH MIGRATION ================ 5918.88 Info: useSync: 1 useProxySync: 0 PRESSURE: 43168000 5.86698 137.127 92.8887 137.127 -347.381 -129.626 92.8887 -129.626 27.7062 GPRESSURE: 43168000 68.8685 24.1688 -69.8869 119.51 -246.836 -185.046 116.545 -137.079 -65.7707 PRESSAVG: 43168000 -52.8606 -25.0514 10.9023 -25.0514 35.424 -23.1921 10.9023 -23.1921 2.53513 GPRESSAVG: 43168000 -51.2602 -26.9598 9.35883 -23.9515 34.1547 -22.9885 7.65432 -21.6573 2.02671 TIMING: 43168000 CPU: 5917.42, 0.00853835/step Wall: 5917.42, 0.00853835/step, 16.2039 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43168000 1853.4567 10271.5137 6820.4416 87.6551 -67675.5134 -788.7633 0.0000 0.0000 21953.1144 -27478.0952 310.2785 -49431.2096 -27305.9542 308.9052 -104.6025 -81.2459 310873.8427 -4.9671 -5.0263 PRESSURE: 43168500 229.688 -311.35 184.074 -311.35 -410.278 -609.065 184.074 -609.065 -355.193 GPRESSURE: 43168500 128.03 -309.638 -95.3741 -397.2 -375.759 -658.002 320.554 -502.435 -268.856 PRESSAVG: 43168500 38.4732 11.6614 -39.2063 11.6614 -14.2389 -75.0926 -39.2063 -75.0926 -23.9345 GPRESSAVG: 43168500 37.3916 11.4681 -38.1323 11.9649 -12.1993 -74.1428 -37.8574 -75.2241 -23.3876 TIMING: 43168500 CPU: 5921.67, 0.00848769/step Wall: 5921.67, 0.00848769/step, 16.1066 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43168500 1850.2112 10301.9910 6816.0963 85.3431 -67595.0296 -767.3029 0.0000 0.0000 21965.0472 -27343.6437 310.4471 -49308.6909 -27172.1385 310.1164 -178.5943 -172.1954 312343.4118 0.0999 0.6016 PRESSURE: 43169000 -155.853 237.651 -61.3995 237.651 253.191 147.102 -61.3995 147.102 -406.933 GPRESSURE: 43169000 -92.8426 127.379 -201.189 304.622 202.519 215.155 -199.497 -138.082 -296.36 PRESSAVG: 43169000 -10.2694 -72.8048 27.1695 -72.8048 14.9759 29.5267 27.1695 29.5267 -37.084 GPRESSAVG: 43169000 -10.7236 -72.9922 24.974 -74.1859 15.7335 29.5725 27.7239 31.5299 -35.7365 TIMING: 43169000 CPU: 5925.95, 0.00856194/step Wall: 5925.95, 0.00856194/step, 16.2463 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43169000 1862.2157 10264.3666 6872.2688 79.0759 -68046.2852 -563.5991 0.0000 0.0000 22010.7944 -27521.1629 311.0937 -49531.9573 -27348.4261 310.3008 -103.1984 -62.2280 310467.3654 -10.7925 -10.2422 PRESSURE: 43169500 -746.121 171.973 -150.485 171.973 310.809 -196.64 -150.485 -196.64 149.105 GPRESSURE: 43169500 -646.478 83.1917 -85.6027 102.752 239.229 -62.8836 -176.88 -334.271 152.028 PRESSAVG: 43169500 -11.095 -16.7227 -92.0519 -16.7227 47.63 -10.4483 -92.0519 -10.4483 -3.67864 GPRESSAVG: 43169500 -10.1548 -16.5612 -92.6556 -15.82 47.7079 -9.31958 -91.8779 -12.0356 -3.58547 TIMING: 43169500 CPU: 5930.21, 0.00853514/step Wall: 5930.21, 0.00853514/step, 16.1943 hours remaining, 3832.585938 MB of memory in use. ENERGY: 43169500 1818.8909 10359.8806 6841.6637 85.1393 -67764.3832 -654.7436 0.0000 0.0000 21777.0419 -27536.5105 307.7899 -49313.5524 -27375.2815 308.3689 -95.4026 -85.0737 310550.8794 10.9521 11.3225 LDB: ============= START OF LOAD BALANCING ============== 5932.19 LDB: ============== END OF LOAD BALANCING =============== 5932.19 LDB: =============== DONE WITH MIGRATION ================ 5932.19 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5932.53 LDB: Largest compute 89 load 0.042383 is 14.1% of average load 0.300643 LDB: Average compute 0.010290 is 3.4% of average load 0.300643 LDB: TIME 5932.54 LOAD: AVG 0.300643 MAX 0.330752 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.59 MB LDB: TIME 5932.54 LOAD: AVG 0.300643 MAX 0.330752 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: TIME 5932.54 LOAD: AVG 0.300643 MAX 0.317091 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.59 MB LDB: ============== END OF LOAD BALANCING =============== 5932.54 LDB: =============== DONE WITH MIGRATION ================ 5932.55 Info: useSync: 1 useProxySync: 0 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 -373.188 255.639 185.286 255.639 -280.62 -155.138 185.286 -155.138 -692.364 GPRESSURE: 43170000 -204.57 308.581 228.184 262.279 -419.211 65.7236 212.012 -27.6959 -713.473 PRESSAVG: 43170000 -1.4406 -8.41797 -68.27 -8.41797 48.0185 -8.75812 -68.27 -8.75812 18.8668 GPRESSAVG: 43170000 -2.29707 -6.23704 -67.0187 -8.84974 46.9357 -9.16232 -71.2284 -9.28257 18.9275 TIMING: 43170000 CPU: 5934.5, 0.00857938/step Wall: 5934.5, 0.00857938/step, 16.277 hours remaining, 3838.585938 MB of memory 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 1842.0880 10508.5015 6859.5448 71.1720 -67831.1739 -788.0589 0.0000 0.0000 21880.4530 -27457.4734 309.2515 -49337.9264 -27289.9822 308.5258 -448.7238 -445.7514 310361.7353 21.8149 21.1887 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43170000 PRESSURE: 43170500 -323.969 -55.8974 315.66 -55.8974 501.579 124.042 315.66 124.042 198.487 GPRESSURE: 43170500 -204.897 81.4788 344.763 11.9969 417.291 112.254 223.335 66.0456 84.4467 PRESSAVG: 43170500 -78.7975 54.2029 -13.2169 54.2029 133.36 5.21249 -13.2169 5.21249 3.63134 GPRESSAVG: 43170500 -77.9858 52.9011 -11.3656 55.5363 130.979 4.5545 -13.7256 7.40249 4.00623 TIMING: 43170500 CPU: 5938.77, 0.00853466/step Wall: 5938.77, 0.00853466/step, 16.191 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43170500 1870.9896 10308.5618 6900.1813 79.4641 -67839.1980 -618.0650 0.0000 0.0000 21877.7828 -27420.2835 309.2138 -49298.0663 -27245.5578 310.0877 125.3656 98.9467 309579.7892 19.3979 18.9999 PRESSURE: 43171000 -271.526 -67.9839 -12.7168 -67.9839 -720.164 -419.456 -12.7168 -419.456 35.9994 GPRESSURE: 43171000 -205.947 -207.786 -85.5419 -81.1151 -747.107 -294.562 191.275 -351.272 72.3543 PRESSAVG: 43171000 45.9821 62.9647 -42.8512 62.9647 40.4797 -9.44911 -42.8512 -9.44911 -7.38793 GPRESSAVG: 43171000 44.0882 64.4473 -43.0311 61.854 40.8795 -9.42145 -43.1176 -9.94493 -5.23904 TIMING: 43171000 CPU: 5943.03, 0.00851307/step Wall: 5943.03, 0.00851307/step, 16.1488 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43171000 1843.0665 10422.7442 6867.0817 74.6183 -67756.9694 -700.9956 0.0000 0.0000 21989.8307 -27260.6236 310.7974 -49250.4543 -27077.0459 310.8631 -318.5637 -293.5666 311848.7083 26.3580 26.5762 LDB: ============= START OF LOAD BALANCING ============== 5945.85 LDB: ============== END OF LOAD BALANCING =============== 5945.85 LDB: =============== DONE WITH MIGRATION ================ 5945.85 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5946.2 LDB: Largest compute 130 load 0.042706 is 14.2% of average load 0.300220 LDB: Average compute 0.010268 is 3.4% of average load 0.300220 LDB: TIME 5946.2 LOAD: AVG 0.30022 MAX 0.333681 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 5946.2 LOAD: AVG 0.30022 MAX 0.333681 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: TIME 5946.21 LOAD: AVG 0.30022 MAX 0.316722 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 5946.21 LDB: =============== DONE WITH MIGRATION ================ 5946.21 Info: useSync: 1 useProxySync: 0 PRESSURE: 43171500 -200.366 93.6141 -300.859 93.6141 1170.22 435.601 -300.859 435.601 -157.048 GPRESSURE: 43171500 42.5842 116.146 -156.358 79.994 1141.73 569.404 -151.012 550.902 -348.11 PRESSAVG: 43171500 -36.2565 65.9606 -93.5287 65.9606 65.3949 34.5527 -93.5287 34.5527 6.38418 GPRESSAVG: 43171500 -35.9435 64.6592 -94.2968 67.0659 65.881 34.6144 -93.4806 35.328 6.92405 TIMING: 43171500 CPU: 5947.3, 0.00854043/step Wall: 5947.3, 0.00854043/step, 16.1995 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43171500 1834.3087 10309.6490 6822.4297 73.6487 -67995.6888 -521.9164 0.0000 0.0000 21878.7179 -27598.8512 309.2270 -49477.5691 -27423.9139 309.0409 270.9364 278.7336 309587.6019 11.8409 12.2872 PRESSURE: 43172000 -359.175 -1.24028 -209.73 -1.24028 283.788 296.753 -209.73 296.753 -24.7132 GPRESSURE: 43172000 -204.255 -21.7596 -113.538 60.7974 180.757 281.12 -9.22087 135.774 -50.6321 PRESSAVG: 43172000 -22.5453 79.5305 14.362 79.5305 41.8547 -9.26355 14.362 -9.26355 -8.20884 GPRESSAVG: 43172000 -22.2584 80.4808 14.4069 79.6935 42.0959 -8.29808 13.5151 -10.9892 -6.80518 TIMING: 43172000 CPU: 5951.55, 0.00851/step Wall: 5951.55, 0.00851/step, 16.1406 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43172000 1884.1304 10337.3834 6835.0525 80.1092 -67733.9533 -666.7414 0.0000 0.0000 21786.5534 -27477.4659 307.9243 -49264.0193 -27307.5120 308.8935 -33.3668 -24.7101 310765.6069 3.7002 4.3441 PRESSURE: 43172500 417.065 -364.008 323.679 -364.008 659.441 200.223 323.679 200.223 -68.4294 GPRESSURE: 43172500 451.828 -231.763 279.528 -483.502 741.552 -51.7742 276.435 253.694 -166 PRESSAVG: 43172500 13.5098 39.9156 -15.1925 39.9156 30.2249 -58.4488 -15.1925 -58.4488 -2.4915 GPRESSAVG: 43172500 13.4072 39.9758 -15.7279 37.381 30.1919 -57.7079 -16.2454 -59.0137 -1.46194 TIMING: 43172500 CPU: 5955.8, 0.00849594/step Wall: 5955.8, 0.00849594/step, 16.1128 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43172500 1824.3003 10308.7041 6895.3619 77.1689 -67936.2955 -466.9043 0.0000 0.0000 21913.0992 -27384.5652 309.7129 -49297.6643 -27218.3276 309.8975 336.0257 342.4601 310085.6300 13.7477 14.0457 LDB: ============= START OF LOAD BALANCING ============== 5959.49 LDB: ============== END OF LOAD BALANCING =============== 5959.49 LDB: =============== DONE WITH MIGRATION ================ 5959.49 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5959.83 LDB: Largest compute 1400 load 0.043305 is 14.4% of average load 0.300542 LDB: Average compute 0.010277 is 3.4% of average load 0.300542 LDB: TIME 5959.83 LOAD: AVG 0.300542 MAX 0.330375 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 5959.83 LOAD: AVG 0.300542 MAX 0.330375 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: TIME 5959.84 LOAD: AVG 0.300542 MAX 0.316734 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 5959.84 LDB: =============== DONE WITH MIGRATION ================ 5959.84 Info: useSync: 1 useProxySync: 0 PRESSURE: 43173000 -104.433 219.367 100.703 219.367 91.1082 274.217 100.703 274.217 21.0566 GPRESSURE: 43173000 -22.5986 292.523 57.713 78.7153 150.025 229.541 -31.1897 278.14 -22.3833 PRESSAVG: 43173000 -80.831 10.0704 21.1794 10.0704 67.3665 -1.67661 21.1794 -1.67661 -21.8763 GPRESSAVG: 43173000 -80.6641 10.3164 22.3138 11.727 67.2891 -1.42445 23.1052 -2.28521 -23.9015 TIMING: 43173000 CPU: 5960.06, 0.00852637/step Wall: 5960.06, 0.00852637/step, 16.1693 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43173000 1862.6427 10371.2363 6845.4015 88.9917 -67621.3026 -570.0323 0.0000 0.0000 21914.3768 -27108.6857 309.7310 -49023.0625 -26936.3562 310.7117 2.5771 35.0143 310676.3928 -11.7802 -12.4255 PRESSURE: 43173500 257.273 406.493 331.031 406.493 187.64 90.1792 331.031 90.1792 472.277 GPRESSURE: 43173500 287.854 396.158 203.82 288.982 203.253 27.0809 241.134 -66.6032 495.06 PRESSAVG: 43173500 -15.035 -24.9557 27.5568 -24.9557 49.1015 -94.5276 27.5568 -94.5276 25.3956 GPRESSAVG: 43173500 -14.4652 -23.3524 27.5542 -24.3233 49.3113 -95.3523 28.4058 -90.0564 25.2816 TIMING: 43173500 CPU: 5964.29, 0.0084565/step Wall: 5964.29, 0.0084565/step, 16.0356 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43173500 1854.2061 10235.5800 6858.7136 88.2886 -67878.7259 -562.2091 0.0000 0.0000 22212.1256 -27192.0210 313.9393 -49404.1466 -27008.3135 310.7579 305.7302 328.7225 311035.2828 19.8207 20.0426 PRESSURE: 43174000 308.291 -225.08 289.417 -225.08 118.73 157.8 289.417 157.8 226.332 GPRESSURE: 43174000 394.935 -37.7697 166.818 -331.455 129.749 222.206 188.177 186.577 188.65 PRESSAVG: 43174000 26.2279 -36.6174 76.9896 -36.6174 5.88572 -10.5049 76.9896 -10.5049 -2.46778 GPRESSAVG: 43174000 28.5684 -35.5717 76.973 -35.998 5.02669 -10.2846 75.7091 -12.5781 -1.33147 TIMING: 43174000 CPU: 5968.5, 0.00840503/step Wall: 5968.5, 0.00840503/step, 15.9369 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43174000 1821.7685 10393.6672 6803.7327 86.1511 -67516.8581 -714.4625 0.0000 0.0000 21889.3280 -27236.6732 309.3769 -49126.0012 -27058.7639 310.0019 217.7843 237.7781 312588.9847 9.8819 10.7545 LDB: ============= START OF LOAD BALANCING ============== 5973 LDB: ============== END OF LOAD BALANCING =============== 5973 LDB: =============== DONE WITH MIGRATION ================ 5973 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5973.34 LDB: Largest compute 89 load 0.041595 is 13.9% of average load 0.300130 LDB: Average compute 0.010259 is 3.4% of average load 0.300130 LDB: TIME 5973.34 LOAD: AVG 0.30013 MAX 0.327406 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 5973.34 LOAD: AVG 0.30013 MAX 0.327406 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: TIME 5973.35 LOAD: AVG 0.30013 MAX 0.316544 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 5973.35 LDB: =============== DONE WITH MIGRATION ================ 5973.35 Info: useSync: 1 useProxySync: 0 PRESSURE: 43174500 166.041 -201.329 -31.7462 -201.329 170.602 12.6441 -31.7462 12.6442 111.773 GPRESSURE: 43174500 97.3111 -172.388 104.335 -245.405 63.5721 -96.6212 56.5132 71.0941 412.931 PRESSAVG: 43174500 -7.4806 -25.9726 75.5765 -25.9726 -54.3021 -36.1266 75.5765 -36.1266 -33.0404 GPRESSAVG: 43174500 -8.34918 -24.276 77.2746 -24.6386 -55.3068 -35.7089 75.0622 -36.0541 -32.5301 TIMING: 43174500 CPU: 5972.73, 0.00846487/step Wall: 5972.73, 0.00846487/step, 16.0492 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43174500 1905.2374 10384.5497 6860.1761 82.8261 -67453.1938 -748.2154 0.0000 0.0000 21867.7238 -27100.8962 309.0716 -48968.6199 -26931.8687 310.4741 149.4718 191.2713 312132.8690 -31.6077 -32.0620 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 -634.558 -43.2404 107.293 -43.2404 -322.115 -45.6649 107.293 -45.6649 -214.277 GPRESSURE: 43175000 -713.11 -13.1718 79.3398 149.561 -228.728 93.9757 -42.8112 -106.015 -191.416 PRESSAVG: 43175000 -60.4053 -49.7404 -1.08118 -49.7404 22.1273 32.5524 -1.08118 32.5524 25.9877 GPRESSAVG: 43175000 -61.2718 -49.8536 -0.977344 -48.9491 20.8021 31.9489 -1.81982 31.4343 27.0221 TIMING: 43175000 CPU: 5976.97, 0.00847571/step Wall: 5976.97, 0.00847571/step, 16.0685 hours remaining, 3838.585938 MB of memory 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 1903.5704 10350.6572 6830.7818 93.3364 -67776.5155 -719.0965 0.0000 0.0000 22109.3129 -27207.9533 312.4861 -49317.2662 -27031.5013 311.3960 -390.3166 -377.7511 310417.9217 -4.0968 -4.4825 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43175000 PRESSURE: 43175500 -100.978 -299.192 -298.991 -299.192 -13.0742 -42.2758 -298.991 -42.2758 -567.196 GPRESSURE: 43175500 -170.622 -260.972 -202.782 -475.734 -25.5938 22.4635 -386.807 -166.285 -436.526 PRESSAVG: 43175500 -73.6682 39.307 -6.57322 39.307 2.80472 35.5261 -6.57322 35.5261 5.75252 GPRESSAVG: 43175500 -73.3448 38.9771 -5.93686 37.0366 1.86794 35.316 -5.83142 34.8241 6.01637 TIMING: 43175500 CPU: 5981.22, 0.00850559/step Wall: 5981.22, 0.00850558/step, 16.124 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43175500 1855.1913 10304.9819 6823.9364 76.6098 -67744.2589 -505.2594 0.0000 0.0000 21780.2536 -27408.5453 307.8353 -49188.7989 -27234.2694 309.4590 -227.0829 -210.9139 310768.4774 -21.7037 -21.8202 LDB: ============= START OF LOAD BALANCING ============== 5986.6 LDB: ============== END OF LOAD BALANCING =============== 5986.6 LDB: =============== DONE WITH MIGRATION ================ 5986.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5986.95 LDB: Largest compute 2987 load 0.043584 is 14.5% of average load 0.300892 LDB: Average compute 0.010264 is 3.4% of average load 0.300892 LDB: TIME 5986.95 LOAD: AVG 0.300892 MAX 0.334686 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 5986.95 LOAD: AVG 0.300892 MAX 0.334686 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: TIME 5986.96 LOAD: AVG 0.300892 MAX 0.31729 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 5986.96 LDB: =============== DONE WITH MIGRATION ================ 5986.96 Info: useSync: 1 useProxySync: 0 PRESSURE: 43176000 250.517 426.79 53.2406 426.79 -194.206 539.216 53.2406 539.216 -316.729 GPRESSURE: 43176000 246.96 263.122 -102.51 393.071 -240.656 422.439 -28.5565 395.876 -202.438 PRESSAVG: 43176000 -65.0867 9.37843 41.696 9.37843 78.2148 18.8133 41.696 18.8133 -2.503 GPRESSAVG: 43176000 -61.4339 9.46307 40.9789 9.1657 79.1024 18.1634 42.8411 18.9875 -3.91696 TIMING: 43176000 CPU: 5985.5, 0.00856767/step Wall: 5985.5, 0.00856767/step, 16.2405 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43176000 1964.0233 10284.3015 6902.6220 77.7850 -67749.7381 -584.9244 0.0000 0.0000 21827.6972 -27278.2335 308.5059 -49105.9307 -27115.8264 309.5151 -86.8060 -65.3781 311218.1700 3.5417 4.5839 PRESSURE: 43176500 -842.282 -127.184 -1.02354 -127.184 -195.464 -103.507 -1.02354 -103.507 -263.164 GPRESSURE: 43176500 -831.172 -79.4476 84.6468 -22.9009 -210.269 -224.922 -57.2522 -18.0184 -123.879 PRESSAVG: 43176500 -67.0875 4.95919 -24.5409 4.95919 114.369 -63.8368 -24.5409 -63.8368 22.8928 GPRESSAVG: 43176500 -67.25 4.60326 -21.6358 7.06256 115.359 -62.2985 -24.7312 -64.5496 24.0531 TIMING: 43176500 CPU: 5989.74, 0.00847983/step Wall: 5989.74, 0.00847983/step, 16.0728 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43176500 1902.9353 10387.2618 6867.7621 80.8263 -67511.9835 -695.4671 0.0000 0.0000 21781.9219 -27186.7431 307.8589 -48968.6650 -27020.2521 310.4416 -433.6366 -388.4400 312782.4575 23.3914 24.0539 PRESSURE: 43177000 155.485 -182.647 -249.025 -182.647 207.828 96.011 -249.025 96.011 -91.3245 GPRESSURE: 43177000 239.667 -73.352 -211.589 -303.747 160.823 44.6989 -388.087 174.366 -99.4141 PRESSAVG: 43177000 -66.2632 16.9592 -27.9556 16.9592 54.0344 -22.1232 -27.9556 -22.1232 5.4971 GPRESSAVG: 43177000 -66.7125 15.5508 -29.478 18.8684 52.144 -22.9821 -28.2004 -19.4451 5.06173 TIMING: 43177000 CPU: 5993.98, 0.00846959/step Wall: 5993.98, 0.00846959/step, 16.0522 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43177000 1860.5974 10326.9553 6871.1169 95.3895 -67834.9323 -586.6958 0.0000 0.0000 22095.9820 -27171.5869 312.2977 -49267.5690 -26996.9885 311.5177 90.6627 100.3586 311547.9126 -2.2439 -3.1689 PRESSURE: 43177500 -307.002 7.14761 -66.0881 7.14761 418.054 237.745 -66.0881 237.745 100.738 GPRESSURE: 43177500 -110.34 -119.282 25.3307 50.9258 374.615 179.122 -61.1616 433.574 44.5958 PRESSAVG: 43177500 -49.3887 21.2849 -25.9684 21.2849 2.61155 -26.1914 -25.9684 -26.1914 18.7263 GPRESSAVG: 43177500 -48.4033 23.4792 -25.9223 18.7642 3.10509 -27.2101 -24.2769 -26.4067 19.6357 TIMING: 43177500 CPU: 5998.23, 0.00849584/step Wall: 5998.23, 0.00849584/step, 16.1008 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43177500 1883.2197 10404.7525 6855.2213 86.1859 -67856.2655 -492.6745 0.0000 0.0000 21934.0251 -27185.5356 310.0087 -49119.5607 -27017.2488 310.9507 70.5969 102.9570 312049.4164 -9.3503 -8.5542 LDB: ============= START OF LOAD BALANCING ============== 6000.2 LDB: ============== END OF LOAD BALANCING =============== 6000.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6000.2 LDB: ============= START OF LOAD BALANCING ============== 6000.54 LDB: Largest compute 89 load 0.039219 is 13.1% of average load 0.300047 LDB: Average compute 0.010223 is 3.4% of average load 0.300047 LDB: TIME 6000.54 LOAD: AVG 0.300047 MAX 0.3245 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6000.55 LOAD: AVG 0.300047 MAX 0.3245 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6000.55 LOAD: AVG 0.300047 MAX 0.316422 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6000.55 LDB: =============== DONE WITH MIGRATION ================ 6000.55 Info: useSync: 1 useProxySync: 0 PRESSURE: 43178000 180.528 189.763 -57.6311 189.763 263.694 11.7375 -57.6311 11.7375 796.281 GPRESSURE: 43178000 341.495 290.087 0.544759 210.931 291.816 122.393 -76.0344 -56.565 649.576 PRESSAVG: 43178000 -24.3344 43.0601 -48.8168 43.0601 -10.9206 59.5826 -48.8168 59.5826 -18.3477 GPRESSAVG: 43178000 -25.2362 43.8208 -47.9846 43.5693 -9.75366 57.0961 -46.2964 59.1271 -16.9552 TIMING: 43178000 CPU: 6002.47, 0.00849581/step Wall: 6002.47, 0.00849581/step, 16.0996 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43178000 1829.1277 10458.9862 6884.0789 81.5687 -68061.4338 -377.2348 0.0000 0.0000 22093.3421 -27091.5651 312.2604 -49184.9072 -26910.4520 310.7442 413.5009 427.6288 310478.6690 -17.8676 -17.3150 PRESSURE: 43178500 -480.509 -229.017 266.776 -229.017 489.388 -113.661 266.776 -113.661 -107.548 GPRESSURE: 43178500 -489.818 -382.992 502.713 -239.231 526.519 -202.433 269.105 -115.87 -48.9989 PRESSAVG: 43178500 -16.0182 -8.53585 -8.63599 -8.53585 76.5809 3.78106 -8.63599 3.78106 -30.4834 GPRESSAVG: 43178500 -16.5705 -6.99889 -9.4301 -6.81937 75.8382 3.89423 -7.36166 3.89784 -30.6509 TIMING: 43178500 CPU: 6006.72, 0.0084867/step Wall: 6006.72, 0.0084867/step, 16.0811 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43178500 1863.9026 10424.1037 6826.6200 84.2497 -67813.3954 -679.2933 0.0000 0.0000 21852.3282 -27441.4844 308.8540 -49293.8126 -27279.1945 310.9560 -32.8897 -4.0995 309783.6981 10.0264 9.5389 PRESSURE: 43179000 -285.734 40.0801 -369.668 40.0801 251.674 213.532 -369.668 213.532 -457.051 GPRESSURE: 43179000 -112.233 46.8362 -111.731 112.142 352.624 440.711 -271.281 -11.3873 -631.71 PRESSAVG: 43179000 -62.8959 40.4715 -52.1814 40.4715 25.2625 20.7443 -52.1814 20.7443 6.83602 GPRESSAVG: 43179000 -62.8297 39.9622 -51.9019 39.5296 26.0468 24.1446 -53.8124 21.936 7.40513 TIMING: 43179000 CPU: 6010.93, 0.00843543/step Wall: 6010.93, 0.00843543/step, 15.9828 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43179000 1849.0532 10388.5296 6879.8718 74.1361 -67737.2881 -646.0866 0.0000 0.0000 21768.3786 -27423.4054 307.6675 -49191.7840 -27250.1281 308.8703 -163.7036 -130.4398 309849.8864 -10.2658 -9.7926 LDB: ============= START OF LOAD BALANCING ============== 6013.75 LDB: ============== END OF LOAD BALANCING =============== 6013.75 LDB: =============== DONE WITH MIGRATION ================ 6013.75 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6014.08 LDB: Largest compute 130 load 0.040084 is 13.4% of average load 0.300242 LDB: Average compute 0.010261 is 3.4% of average load 0.300242 LDB: TIME 6014.09 LOAD: AVG 0.300242 MAX 0.324786 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6014.09 LOAD: AVG 0.300242 MAX 0.324786 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6014.09 LOAD: AVG 0.300242 MAX 0.316488 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6014.09 LDB: =============== DONE WITH MIGRATION ================ 6014.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43179500 -2.74181 -103.304 -312.45 -103.304 51.9739 181.817 -312.45 181.817 107.566 GPRESSURE: 43179500 60.3711 -245.322 -106.444 -57.8883 203.707 318.096 -110.758 231.498 29.3575 PRESSAVG: 43179500 -16.9026 -10.6674 24.3782 -10.6674 31.1453 56.5681 24.3782 56.5681 -14.1789 GPRESSAVG: 43179500 -17.9449 -9.73831 21.4776 -9.09402 30.6795 56.2539 24.9333 56.8911 -14.1114 TIMING: 43179500 CPU: 6015.19, 0.00852018/step Wall: 6015.19, 0.00852018/step, 16.1422 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43179500 1945.1773 10342.2292 6845.0599 86.1503 -67830.0496 -512.1581 0.0000 0.0000 21857.7033 -27265.8878 308.9300 -49123.5910 -27099.8088 309.7618 52.2662 97.8119 310777.8569 0.0213 -0.4589 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 -49.9884 -36.0835 -657.636 -36.0835 -389.97 84.9824 -657.636 84.9824 -2.52611 GPRESSURE: 43180000 -27.4298 -76.8115 -637.757 -106.12 -241.764 144.264 -384.93 -44.3693 -144.599 PRESSAVG: 43180000 23.3863 0.156444 -36.6528 0.156444 -19.1429 79.0003 -36.6528 79.0003 -7.47745 GPRESSAVG: 43180000 23.7922 0.892215 -36.5591 0.703353 -19.9153 79.1642 -37.6477 77.9484 -7.09668 TIMING: 43180000 CPU: 6019.47, 0.00854521/step Wall: 6019.47, 0.00854521/step, 16.1884 hours remaining, 3838.585938 MB of memory 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 1908.9624 10210.3779 6843.9134 84.3260 -67657.2323 -625.4873 0.0000 0.0000 22119.9460 -27115.1939 312.6364 -49235.1399 -26944.1213 310.5379 -147.4950 -137.9309 311084.4699 -1.0780 -1.0732 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43180000 PRESSURE: 43180500 -8.59367 184.47 34.8972 184.47 -272.081 128.434 34.8972 128.434 -246.411 GPRESSURE: 43180500 196.426 187.004 -104.793 334.965 -342.01 129.664 128.839 -74.7165 -340.101 PRESSAVG: 43180500 -25.7915 42.6853 57.7158 42.6853 -19.3735 11.1756 57.7158 11.1756 -16.2089 GPRESSAVG: 43180500 -25.8092 40.1493 57.8675 45.4967 -18.9377 11.522 58.0953 12.1124 -16.1166 TIMING: 43180500 CPU: 6023.7, 0.00845827/step Wall: 6023.7, 0.00845827/step, 16.0225 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43180500 1871.1555 10348.8819 6898.4565 89.3736 -67590.7750 -704.5217 0.0000 0.0000 22099.6358 -26987.7936 312.3494 -49087.4293 -26811.8231 310.8747 -175.6954 -161.8950 311059.9606 -20.4579 -20.2878 LDB: ============= START OF LOAD BALANCING ============== 6027.36 LDB: ============== END OF LOAD BALANCING =============== 6027.36 LDB: =============== DONE WITH MIGRATION ================ 6027.36 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6027.7 LDB: Largest compute 2961 load 0.040638 is 13.5% of average load 0.300971 LDB: Average compute 0.010250 is 3.4% of average load 0.300971 LDB: TIME 6027.71 LOAD: AVG 0.300971 MAX 0.32524 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6027.71 LOAD: AVG 0.300971 MAX 0.32524 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6027.71 LOAD: AVG 0.300971 MAX 0.317384 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6027.71 LDB: =============== DONE WITH MIGRATION ================ 6027.72 Info: useSync: 1 useProxySync: 0 PRESSURE: 43181000 -463.497 33.7341 12.962 33.7341 -146.769 45.7909 12.962 45.7909 -475.982 GPRESSURE: 43181000 -241.596 73.2995 76.2753 0.840781 -173.685 25.4193 105.649 88.4059 -585.915 PRESSAVG: 43181000 -71.193 -20.0678 -3.77936 -20.0678 54.7074 -17.537 -3.77936 -17.537 14.9767 GPRESSAVG: 43181000 -71.5023 -17.902 -3.81391 -21.1126 56.3353 -19.1091 -2.80507 -18.8204 14.3185 TIMING: 43181000 CPU: 6027.96, 0.00852841/step Wall: 6027.96, 0.00852841/step, 16.1542 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43181000 1894.0734 10340.4676 6868.2778 73.4120 -67738.9866 -685.6570 0.0000 0.0000 22077.1586 -27171.2542 312.0317 -49248.4128 -26995.7352 310.7767 -362.0829 -333.7320 311805.2148 -0.5030 -0.2828 PRESSURE: 43181500 -670.886 -337.516 -102.593 -337.516 -209.227 -388.615 -102.593 -388.615 -686.115 GPRESSURE: 43181500 -624.983 -227.838 -88.9447 -439.943 -239.911 -232.473 -174.785 -218.721 -634.481 PRESSAVG: 43181500 -31.1566 0.162537 30.4668 0.162537 61.6848 -1.75837 30.4668 -1.75837 32.1991 GPRESSAVG: 43181500 -31.3583 -0.887944 30.715 0.334275 62.2695 -3.64137 30.6725 0.270701 32.5486 TIMING: 43181500 CPU: 6032.19, 0.00846415/step Wall: 6032.19, 0.00846415/step, 16.0313 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43181500 1883.2718 10289.4421 6829.5500 80.7254 -67941.3273 -638.8073 0.0000 0.0000 21997.2828 -27499.8626 310.9027 -49497.1455 -27327.5771 309.8565 -522.0759 -499.7916 310751.9026 20.9091 21.1533 PRESSURE: 43182000 428.131 202.245 71.9675 202.245 419.329 78.4173 71.9675 78.4173 804.089 GPRESSURE: 43182000 429.512 174.476 200.236 244.352 349.286 34.4338 5.76001 84.0574 958.691 PRESSAVG: 43182000 -17.1492 21.3894 60.802 21.3894 -25.0147 -19.7411 60.802 -19.7411 28.7044 GPRESSAVG: 43182000 -15.9675 20.2177 58.7159 23.7874 -23.289 -17.7958 62.6197 -20.0717 30.4258 TIMING: 43182000 CPU: 6036.43, 0.00846957/step Wall: 6036.43, 0.00846957/step, 16.0404 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43182000 1845.6904 10271.2763 6843.9793 70.5102 -67777.9822 -558.9374 0.0000 0.0000 21961.7810 -27343.6824 310.4010 -49305.4634 -27172.4038 309.6696 550.5164 579.1631 309974.2150 -4.4865 -2.9436 LDB: ============= START OF LOAD BALANCING ============== 6040.95 LDB: ============== END OF LOAD BALANCING =============== 6040.95 LDB: =============== DONE WITH MIGRATION ================ 6040.95 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6041.29 LDB: Largest compute 98 load 0.044016 is 14.6% of average load 0.302166 LDB: Average compute 0.010298 is 3.4% of average load 0.302166 LDB: TIME 6041.3 LOAD: AVG 0.302166 MAX 0.324074 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6041.3 LOAD: AVG 0.302166 MAX 0.324074 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6041.3 LOAD: AVG 0.302166 MAX 0.318725 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6041.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6041.31 PRESSURE: 43182500 -787.595 21.2335 285.232 21.2335 -42.6625 184.04 285.232 184.04 116.593 GPRESSURE: 43182500 -720.96 -111.312 269.848 98.9197 -1.80314 350.467 454.866 56.7892 -13.1184 PRESSAVG: 43182500 6.31648 21.3583 35.8753 21.3583 -55.9908 3.79463 35.8753 3.79463 7.19909 GPRESSAVG: 43182500 6.31374 20.9022 34.7795 19.2185 -54.8245 2.087 40.1389 3.17645 6.85987 TIMING: 43182500 CPU: 6040.7, 0.00853923/step Wall: 6040.7, 0.00853923/step, 16.1712 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43182500 1888.4997 10331.8120 6892.6359 89.2590 -67641.4607 -702.9277 0.0000 0.0000 21784.6311 -27357.5507 307.8972 -49142.1818 -27191.7094 309.3793 -237.8884 -245.2938 309491.5640 -14.1584 -13.8836 PRESSURE: 43183000 -399.983 -342.308 -432.298 -342.308 -302.21 -38.755 -432.298 -38.755 -243.4 GPRESSURE: 43183000 -475.18 -445.975 -281.781 -479.717 -229.818 -28.6632 -300.088 -37.0597 -188.774 PRESSAVG: 43183000 -54.0346 -37.4008 -15.4155 -37.4008 30.8688 53.9368 -15.4155 53.9368 14.7854 GPRESSAVG: 43183000 -54.432 -38.0335 -15.3983 -35.0114 32.194 52.6383 -15.8926 54.2195 16.1477 TIMING: 43183000 CPU: 6044.93, 0.00846616/step Wall: 6044.93, 0.00846616/step, 16.0316 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43183000 1871.3330 10254.1158 6908.8148 83.7598 -67666.9780 -816.2547 0.0000 0.0000 22015.4736 -27349.7357 311.1598 -49365.2094 -27175.1874 309.7670 -315.1978 -297.9241 310752.3397 -2.7935 -2.0301 PRESSURE: 43183500 -164.876 -34.4795 -111.433 -34.4795 -204.636 -485.666 -111.433 -485.666 210.888 GPRESSURE: 43183500 -162.017 -3.86906 -259.284 -134.888 -184.253 -480.058 -1.42426 -458.471 231.528 PRESSAVG: 43183500 7.79017 27.2271 -11.3226 27.2271 -64.9713 0.204141 -11.3226 0.204141 7.39804 GPRESSAVG: 43183500 9.07316 28.2722 -11.7741 25.6731 -65.0317 1.97842 -9.18791 -0.97681 7.01443 TIMING: 43183500 CPU: 6049.15, 0.00844095/step Wall: 6049.15, 0.00844095/step, 15.9827 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43183500 1877.8316 10353.9646 6851.7918 85.5747 -67607.4443 -626.8985 0.0000 0.0000 22131.1863 -26933.9939 312.7953 -49065.1801 -26763.7343 310.4277 -52.8747 -38.2473 311052.9690 -16.5944 -16.3147 LDB: ============= START OF LOAD BALANCING ============== 6054.5 LDB: ============== END OF LOAD BALANCING =============== 6054.5 LDB: =============== DONE WITH MIGRATION ================ 6054.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6054.84 LDB: Largest compute 2987 load 0.041428 is 13.8% of average load 0.300561 LDB: Average compute 0.010228 is 3.4% of average load 0.300561 LDB: TIME 6054.84 LOAD: AVG 0.300561 MAX 0.3251 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6054.85 LOAD: AVG 0.300561 MAX 0.3251 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6054.85 LOAD: AVG 0.300561 MAX 0.317035 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6054.85 LDB: =============== DONE WITH MIGRATION ================ 6054.85 Info: useSync: 1 useProxySync: 0 PRESSURE: 43184000 -421.287 -293.592 250.853 -293.592 -185.248 158.438 250.853 158.438 -573.158 GPRESSURE: 43184000 -307.727 -219.639 385.335 -143.973 -254.122 172.904 86.3308 138.624 -497.917 PRESSAVG: 43184000 53.7443 21.3753 -9.09177 21.3753 -71.5495 30.2605 -9.09177 30.2605 -17.5028 GPRESSAVG: 43184000 52.3404 21.0748 -9.46129 20.9246 -71.6386 33.5596 -11.4901 28.9457 -16.126 TIMING: 43184000 CPU: 6053.39, 0.00847944/step Wall: 6053.39, 0.00847944/step, 16.0544 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43184000 1886.2493 10498.8927 6875.2576 86.7260 -67888.6815 -598.7293 0.0000 0.0000 22181.6225 -26958.6627 313.5081 -49140.2852 -26781.2863 311.5028 -393.2311 -353.2553 311947.7586 -11.7693 -11.8081 PRESSURE: 43184500 -93.7728 82.3225 157.293 82.3225 218.423 -97.6492 157.293 -97.6492 -149.283 GPRESSURE: 43184500 -91.5025 -4.2391 136.906 -193.975 21.4125 -247.093 50.0065 -101.417 103.352 PRESSAVG: 43184500 -17.0091 11.7437 15.7594 11.7437 21.9228 34.0226 15.7594 34.0226 -23.9215 GPRESSAVG: 43184500 -15.9106 13.9476 16.3416 11.2392 23.1272 34.1102 15.4302 33.5192 -24.2802 TIMING: 43184500 CPU: 6057.61, 0.00844172/step Wall: 6057.61, 0.00844172/step, 15.9818 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43184500 1874.0313 10455.5340 6869.5167 90.8922 -67956.6418 -468.0667 0.0000 0.0000 21899.9201 -27234.8142 309.5266 -49134.7343 -27061.9400 310.4379 -8.2110 11.0872 312087.2194 -6.3359 -5.6879 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 -251.355 -197.749 53.9644 -197.749 137.277 304.594 53.9644 304.594 -512.002 GPRESSURE: 43185000 -190.367 -190.437 48.5049 -52.2122 -100.58 474.995 -5.03121 221.249 -257.654 PRESSAVG: 43185000 27.0592 38.1838 33.7269 38.1838 24.1369 37.8675 33.7269 37.8675 9.78888 GPRESSAVG: 43185000 26.801 37.6868 33.1476 41.0553 26.0074 36.6362 35.0698 39.5277 10.6463 TIMING: 43185000 CPU: 6061.87, 0.00852443/step Wall: 6061.87, 0.00852443/step, 16.1372 hours remaining, 3838.585938 MB of memory 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 1861.7623 10328.4058 6877.8733 82.9290 -67685.9781 -728.1795 0.0000 0.0000 22025.8309 -27237.3564 311.3062 -49263.1873 -27067.0776 309.7718 -208.6935 -182.8670 311593.8559 20.3283 21.1516 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43185000 PRESSURE: 43185500 429.066 336.489 31.4905 336.489 162.034 357.425 31.4905 357.425 -119.801 GPRESSURE: 43185500 482.539 322.139 58.7292 400.154 203.38 336.824 -127.751 193.799 -184.746 PRESSAVG: 43185500 23.2667 2.00927 39.0266 2.00927 12.4354 31.5339 39.0266 31.5339 2.1449 GPRESSAVG: 43185500 24.2565 2.13891 37.2318 0.495767 13.2399 30.505 37.812 31.2146 2.89064 TIMING: 43185500 CPU: 6066.11, 0.00847549/step Wall: 6066.11, 0.00847549/step, 16.0434 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43185500 1843.4464 10368.7744 6884.0619 83.6903 -67760.2006 -519.9790 0.0000 0.0000 21959.8708 -27140.3359 310.3740 -49100.2067 -26978.1121 309.7842 157.0996 167.0580 310802.6095 12.6157 13.4624 LDB: ============= START OF LOAD BALANCING ============== 6068.08 LDB: ============== END OF LOAD BALANCING =============== 6068.08 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6068.08 LDB: ============= START OF LOAD BALANCING ============== 6068.43 LDB: Largest compute 121 load 0.040427 is 13.4% of average load 0.300724 LDB: Average compute 0.010240 is 3.4% of average load 0.300724 LDB: TIME 6068.43 LOAD: AVG 0.300724 MAX 0.324356 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6068.43 LOAD: AVG 0.300724 MAX 0.324356 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6068.43 LOAD: AVG 0.300724 MAX 0.316897 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6068.43 LDB: =============== DONE WITH MIGRATION ================ 6068.44 Info: useSync: 1 useProxySync: 0 PRESSURE: 43186000 -48.4181 55.4634 454.899 55.4634 250.511 81.6454 454.899 81.6454 14.2658 GPRESSURE: 43186000 177.898 110.257 483.905 -16.7544 310.394 109.315 248.558 54.335 -171.794 PRESSAVG: 43186000 -8.11148 60.5728 65.78 60.5728 12.3185 -10.9696 65.78 -10.9696 -19.2858 GPRESSAVG: 43186000 -7.69206 60.2463 63.9469 61.7715 12.8068 -13.04 66.5485 -11.6468 -19.1709 TIMING: 43186000 CPU: 6070.36, 0.00849896/step Wall: 6070.36, 0.00849896/step, 16.0866 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43186000 1872.1158 10345.9180 6856.6268 81.0690 -67885.5311 -472.8588 0.0000 0.0000 22186.0401 -27016.6203 313.5706 -49202.6604 -26856.2167 309.8774 72.1195 105.4995 311553.7598 -5.0263 -4.6854 PRESSURE: 43186500 -305.654 178.33 321.793 178.33 -258.139 -262.314 321.793 -262.314 361.506 GPRESSURE: 43186500 -305.443 206.765 321.142 48.6393 -207.138 -388.648 483.943 -314.833 407.516 PRESSAVG: 43186500 22.9099 112.568 51.7247 112.568 -14.5303 7.58495 51.7247 7.58495 1.8866 GPRESSAVG: 43186500 24.2638 112.059 52.3983 113.036 -14.1603 7.38101 48.0212 6.65853 -0.102302 TIMING: 43186500 CPU: 6074.58, 0.00843304/step Wall: 6074.58, 0.00843304/step, 15.9607 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43186500 1855.1053 10259.4483 6821.6174 79.0546 -67560.9425 -704.0699 0.0000 0.0000 22028.6695 -27221.1171 311.3463 -49249.7866 -27049.2654 310.3488 -67.4291 -35.0213 312011.7885 3.4221 3.3337 PRESSURE: 43187000 233.578 384.51 -33.1218 384.51 113.29 -143.328 -33.1218 -143.328 -479.352 GPRESSURE: 43187000 68.5559 193.85 39.1766 386.622 159.455 -177.875 169.657 82.9942 -247.97 PRESSAVG: 43187000 -115.388 79.8067 10.4672 79.8067 10.916 12.9406 10.4672 12.9406 -13.9243 GPRESSAVG: 43187000 -113.437 79.1042 9.55291 81.5923 11.6632 11.8612 8.83444 11.1414 -13.2235 TIMING: 43187000 CPU: 6078.81, 0.00846002/step Wall: 6078.81, 0.00846002/step, 16.0106 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43187000 1855.7353 10334.3260 6859.3436 77.5362 -67666.6358 -533.2617 0.0000 0.0000 21771.2413 -27301.7152 307.7079 -49072.9564 -27136.6543 309.3560 -44.1612 -6.6529 311339.0498 -39.4654 -38.3326 LDB: ============= START OF LOAD BALANCING ============== 6081.63 LDB: ============== END OF LOAD BALANCING =============== 6081.63 LDB: =============== DONE WITH MIGRATION ================ 6081.63 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6081.97 LDB: Largest compute 2987 load 0.041055 is 13.6% of average load 0.302008 LDB: Average compute 0.010295 is 3.4% of average load 0.302008 LDB: TIME 6081.97 LOAD: AVG 0.302008 MAX 0.331284 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6081.98 LOAD: AVG 0.302008 MAX 0.331284 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6081.98 LOAD: AVG 0.302008 MAX 0.318329 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6081.98 LDB: =============== DONE WITH MIGRATION ================ 6081.98 Info: useSync: 1 useProxySync: 0 PRESSURE: 43187500 -606.751 220.865 -112.45 220.865 -350.04 -279.745 -112.45 -279.745 399.482 GPRESSURE: 43187500 -573.642 154.266 -211.392 205.966 -99.753 -149.985 -73.8454 -395.806 242.681 PRESSAVG: 43187500 -56.3503 24.7418 -9.39721 24.7418 48.0439 -35.9557 -9.39721 -35.9557 -19.9716 GPRESSAVG: 43187500 -57.3428 24.0629 -8.34055 25.2925 47.6419 -36.2682 -8.94327 -34.8101 -21.01 TIMING: 43187500 CPU: 6083.07, 0.00852017/step Wall: 6083.07, 0.00852017/step, 16.1232 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43187500 1913.0473 10345.9933 6823.6606 77.4073 -67780.6369 -605.9697 0.0000 0.0000 21906.6256 -27319.8725 309.6214 -49226.4981 -27146.0545 309.2752 -185.7697 -143.5714 310490.8715 -9.4260 -10.2370 PRESSURE: 43188000 -221.781 -156.296 133.909 -156.296 407.865 374.73 133.909 374.73 -576.118 GPRESSURE: 43188000 -100.546 -62.713 -0.0414203 103.773 237.733 421.108 193.656 194.667 -405.113 PRESSAVG: 43188000 -57.2127 -18.4269 63.8624 -18.4269 82.0027 2.0387 63.8624 2.0387 -17.2197 GPRESSAVG: 43188000 -57.145 -20.1187 64.1357 -20.3686 78.4533 2.31324 64.149 1.70975 -15.5724 TIMING: 43188000 CPU: 6087.31, 0.00848959/step Wall: 6087.31, 0.00848959/step, 16.0642 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43188000 1896.6758 10389.3178 6867.9566 77.5328 -67851.8900 -662.3304 0.0000 0.0000 21879.2485 -27403.4889 309.2345 -49282.7374 -27235.1730 309.4712 -130.0113 -89.3085 310850.7621 2.5234 1.9120 PRESSURE: 43188500 487.772 48.3481 -66.4841 48.3481 -392.301 -155.935 -66.4841 -155.935 -111.385 GPRESSURE: 43188500 554.305 118.815 11.9555 -63.6402 -172.89 5.81099 -76.7372 -205.159 -362.671 PRESSAVG: 43188500 -98.2957 41.5442 63.7308 41.5442 19.4707 106.26 63.7308 106.26 -37.4055 GPRESSAVG: 43188500 -98.5177 41.7807 66.4505 43.7263 21.0134 107.16 64.4757 104.595 -39.464 TIMING: 43188500 CPU: 6091.54, 0.00846422/step Wall: 6091.54, 0.00846421/step, 16.015 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43188500 1926.2303 10295.5566 6883.6214 80.4330 -68180.2157 -367.1692 0.0000 0.0000 21958.8814 -27402.6623 310.3600 -49361.5437 -27238.7970 310.4267 -5.3045 6.2481 310515.6855 -38.7435 -38.9894 LDB: ============= START OF LOAD BALANCING ============== 6095.22 LDB: ============== END OF LOAD BALANCING =============== 6095.22 LDB: =============== DONE WITH MIGRATION ================ 6095.22 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6095.57 LDB: Largest compute 2862 load 0.037528 is 12.4% of average load 0.303572 LDB: Average compute 0.010304 is 3.4% of average load 0.303572 LDB: TIME 6095.57 LOAD: AVG 0.303572 MAX 0.326654 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6095.57 LOAD: AVG 0.303572 MAX 0.326654 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6095.58 LOAD: AVG 0.303572 MAX 0.320071 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6095.58 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6095.58 PRESSURE: 43189000 -91.1157 -11.2241 -269.636 -11.2241 45.4347 -97.1606 -269.636 -97.1606 -65.4689 GPRESSURE: 43189000 -80.3791 131.869 -315.946 105.156 115.775 -101.672 -188.779 -55.6626 -41.4893 PRESSAVG: 43189000 -22.895 36.2468 45.7205 36.2468 59.4045 36.493 45.7205 36.493 -14.4407 GPRESSAVG: 43189000 -22.8119 35.5837 43.4827 35.4366 57.7643 34.6625 44.6486 38.296 -12.6956 TIMING: 43189000 CPU: 6095.83, 0.00857874/step Wall: 6095.83, 0.00857874/step, 16.2305 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43189000 1927.5530 10347.7815 6890.6087 94.1730 -67885.0728 -630.1917 0.0000 0.0000 21870.7934 -27384.3548 309.1150 -49255.1483 -27212.6006 309.5229 -37.0500 -2.0312 309177.7507 7.3563 7.4189 PRESSURE: 43189500 -694.463 -190.242 317.394 -190.242 -47.8097 344.683 317.394 344.683 -363.659 GPRESSURE: 43189500 -676.299 -52.7261 443.855 28.3117 -136.14 449.406 214.48 323.062 -275.886 PRESSAVG: 43189500 -9.37871 41.9262 87.5165 41.9262 13.2433 32.0184 87.5165 32.0184 16.6586 GPRESSAVG: 43189500 -9.79792 41.1158 87.961 42.1704 11.5919 33.799 85.2687 30.1164 16.783 TIMING: 43189500 CPU: 6100.09, 0.00851544/step Wall: 6100.09, 0.00851544/step, 16.1096 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43189500 1923.9078 10309.1942 6874.2399 80.6752 -67764.1914 -644.1589 0.0000 0.0000 21765.3917 -27454.9415 307.6253 -49220.3331 -27283.2719 309.8114 -368.6438 -362.7752 311179.1839 6.8411 6.1923 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 130.949 415.582 -202.329 415.582 -157.36 393.466 -202.329 393.466 -197.844 GPRESSURE: 43190000 -39.8379 496.916 -225.579 279.169 -47.2634 428.779 -35.5142 183.078 -93.8565 PRESSAVG: 43190000 -34.8506 -20.8107 89.3989 -20.8107 -16.7572 31.9509 89.3989 31.9509 -10.1617 GPRESSAVG: 43190000 -34.4957 -21.9398 86.6286 -21.2364 -17.1349 30.2852 89.0612 32.8671 -11.2842 TIMING: 43190000 CPU: 6104.38, 0.00857882/step Wall: 6104.38, 0.00857882/step, 16.2283 hours remaining, 3838.585938 MB of memory 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 1911.1084 10420.4823 6901.6899 81.8471 -67828.5003 -607.1644 0.0000 0.0000 21935.5005 -27185.0367 310.0295 -49120.5372 -27012.8424 309.1516 -74.7517 -60.3193 311605.6540 -20.5898 -20.9716 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43190000 LDB: ============= START OF LOAD BALANCING ============== 6108.95 LDB: ============== END OF LOAD BALANCING =============== 6108.95 LDB: =============== DONE WITH MIGRATION ================ 6108.95 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6109.3 LDB: Largest compute 2987 load 0.041466 is 13.8% of average load 0.301284 LDB: Average compute 0.010255 is 3.4% of average load 0.301284 LDB: TIME 6109.3 LOAD: AVG 0.301284 MAX 0.333918 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6109.31 LOAD: AVG 0.301284 MAX 0.333918 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6109.31 LOAD: AVG 0.301284 MAX 0.317826 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6109.31 LDB: =============== DONE WITH MIGRATION ================ 6109.31 Info: useSync: 1 useProxySync: 0 PRESSURE: 43190500 -281.864 132.409 268.249 132.409 396.923 3.36078 268.249 3.36078 -457.201 GPRESSURE: 43190500 -274.096 123.588 181.049 -38.1591 426.324 -26.4024 294.97 76.0186 -428.511 PRESSAVG: 43190500 48.0575 22.2331 36.9758 22.2331 11.894 11.6311 36.9758 11.6311 8.27445 GPRESSAVG: 43190500 47.9068 21.623 37.2539 21.2633 11.9025 11.7459 37.3678 12.1295 8.69013 TIMING: 43190500 CPU: 6108.71, 0.00866671/step Wall: 6108.71, 0.00866671/step, 16.3933 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43190500 1913.6930 10247.9618 6870.3982 82.4563 -67633.7756 -697.3659 0.0000 0.0000 21812.0038 -27404.6284 308.2841 -49216.6322 -27226.8960 310.1452 -114.0474 -92.0945 312637.1814 22.7420 22.8331 PRESSURE: 43191000 -757.389 345.56 288.035 345.56 -508.531 -90.33 288.035 -90.33 -437.407 GPRESSURE: 43191000 -693.335 269.237 321.98 348.402 -392.791 -102.534 192.172 -145.388 -548.377 PRESSAVG: 43191000 -27.3813 10.5293 -6.28044 10.5293 17.4782 26.9105 -6.28044 26.9105 34.97 GPRESSAVG: 43191000 -28.728 13.1756 -6.39346 7.59108 19.1852 26.8374 -9.5521 26.0547 33.9967 TIMING: 43191000 CPU: 6112.99, 0.00855538/step Wall: 6112.99, 0.00855538/step, 16.1816 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43191000 1884.8501 10376.5921 6884.2941 93.9293 -67458.3994 -717.5365 0.0000 0.0000 22030.0338 -26906.2366 311.3656 -48936.2704 -26738.7522 310.5885 -567.7753 -544.8343 311640.3279 8.3556 8.1513 PRESSURE: 43191500 -350.866 196.365 22.9245 196.365 -198.936 -43.9011 22.9245 -43.9011 -142.831 GPRESSURE: 43191500 -467.827 280.544 85.7793 98.1944 -26.3527 -13.9431 -141.588 79.1145 -113.948 PRESSAVG: 43191500 -2.50068 -35.2033 -4.74119 -35.2033 23.4338 -19.4203 -4.74119 -19.4203 -4.87962 GPRESSAVG: 43191500 -5.43719 -34.7388 -6.76526 -35.711 23.6664 -18.1533 -1.34057 -21.54 -5.88832 TIMING: 43191500 CPU: 6117.24, 0.0085036/step Wall: 6117.24, 0.0085036/step, 16.0824 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43191500 1915.9571 10279.0608 6895.2810 85.1346 -67564.9343 -746.7036 0.0000 0.0000 21742.8484 -27393.3559 307.3066 -49136.2043 -27227.8240 310.8934 -230.8776 -202.7092 309978.8787 5.3512 4.1136 LDB: ============= START OF LOAD BALANCING ============== 6122.61 LDB: ============== END OF LOAD BALANCING =============== 6122.61 LDB: =============== DONE WITH MIGRATION ================ 6122.61 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6122.96 LDB: Largest compute 2865 load 0.040079 is 13.3% of average load 0.301090 LDB: Average compute 0.010256 is 3.4% of average load 0.301090 LDB: TIME 6122.96 LOAD: AVG 0.30109 MAX 0.328167 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6122.96 LOAD: AVG 0.30109 MAX 0.328167 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6122.96 LOAD: AVG 0.30109 MAX 0.317641 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6122.97 LDB: =============== DONE WITH MIGRATION ================ 6122.97 Info: useSync: 1 useProxySync: 0 PRESSURE: 43192000 -727.94 -165.791 7.73949 -165.791 -73.2555 146.676 7.73949 146.676 76.6987 GPRESSURE: 43192000 -571.819 48.9415 -110.734 -124.904 -111.719 219.476 34.417 43.8717 18.8892 PRESSAVG: 43192000 -68.8859 -55.1371 68.1977 -55.1371 108.276 24.8886 68.1977 24.8886 -31.3892 GPRESSAVG: 43192000 -69.9297 -54.3531 68.413 -54.8786 107.42 26.0813 68.041 22.6651 -31.2456 TIMING: 43192000 CPU: 6121.51, 0.00853908/step Wall: 6121.51, 0.00853908/step, 16.1484 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43192000 1847.9859 10436.5026 6905.3716 80.7312 -67693.0451 -644.7499 0.0000 0.0000 21852.5864 -27214.6174 308.8576 -49067.2038 -27051.4583 309.6448 -241.4990 -221.5496 310796.8206 2.6671 2.0815 PRESSURE: 43192500 20.3863 -165.068 -37.7088 -165.068 22.0982 333.039 -37.7088 333.039 -385.557 GPRESSURE: 43192500 22.0952 22.9857 -15.0367 -380.686 57.4704 378.287 -51.2031 324.512 -466.639 PRESSAVG: 43192500 23.3514 -36.1587 -17.7961 -36.1587 0.0801777 -20.9053 -17.7961 -20.9053 6.09183 GPRESSAVG: 43192500 22.2397 -37.2613 -18.187 -35.2102 -0.638595 -20.1987 -16.1872 -21.5235 5.905 TIMING: 43192500 CPU: 6125.78, 0.00853795/step Wall: 6125.78, 0.00853795/step, 16.145 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43192500 1863.6980 10341.6963 6880.6516 88.5604 -67790.7592 -603.4214 0.0000 0.0000 22054.8468 -27164.7274 311.7163 -49219.5743 -26991.3004 310.7108 -114.3576 -129.0244 311407.9830 9.8411 9.1687 PRESSURE: 43193000 -71.1438 273.49 129.993 273.49 -82.2578 -197.955 129.993 -197.955 -508.127 GPRESSURE: 43193000 -4.90482 251.65 121.863 182.774 -69.1885 -205.541 195.681 -239.029 -543.421 PRESSAVG: 43193000 49.0963 -3.95364 33.4368 -3.95364 -33.9633 -46.0347 33.4368 -46.0347 -16.0828 GPRESSAVG: 43193000 50.35 -3.09719 33.3781 -5.98752 -33.2096 -46.1937 31.1523 -45.0072 -15.3375 TIMING: 43193000 CPU: 6130.07, 0.00856701/step Wall: 6130.07, 0.00856701/step, 16.1988 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43193000 1867.3666 10235.6335 6877.7345 90.3010 -67561.1329 -639.4948 0.0000 0.0000 22120.0869 -27009.5051 312.6384 -49129.5920 -26832.9107 310.3291 -220.5095 -205.8381 312342.9315 -0.3166 0.6010 PRESSURE: 43193500 -273.957 186.099 89.311 186.099 26.5258 -102.439 89.311 -102.439 291.667 GPRESSURE: 43193500 -143.555 67.6569 193.494 48.3051 -22.4086 51.8376 -118.819 -42.1593 244.907 PRESSAVG: 43193500 -8.83436 -61.6234 36.4844 -61.6234 -37.2135 -59.9529 36.4844 -59.9529 -18.6065 GPRESSAVG: 43193500 -7.2667 -62.1751 39.196 -62.353 -35.7549 -58.7135 36.0043 -59.1243 -17.5597 TIMING: 43193500 CPU: 6134.32, 0.00851182/step Wall: 6134.32, 0.00851182/step, 16.0933 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43193500 1907.2763 10463.4547 6859.5907 75.4315 -67639.7646 -774.6677 0.0000 0.0000 21770.1364 -27338.5428 307.6923 -49108.6791 -27172.4536 310.2164 14.7450 26.3146 310867.7280 -21.5515 -20.1938 LDB: ============= START OF LOAD BALANCING ============== 6136.29 LDB: ============== END OF LOAD BALANCING =============== 6136.29 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6136.29 LDB: ============= START OF LOAD BALANCING ============== 6136.64 LDB: Largest compute 89 load 0.040810 is 13.6% of average load 0.300720 LDB: Average compute 0.010256 is 3.4% of average load 0.300720 LDB: TIME 6136.64 LOAD: AVG 0.30072 MAX 0.326375 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6136.64 LOAD: AVG 0.30072 MAX 0.326375 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6136.65 LOAD: AVG 0.30072 MAX 0.316519 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6136.65 LDB: =============== DONE WITH MIGRATION ================ 6136.65 Info: useSync: 1 useProxySync: 0 PRESSURE: 43194000 -208.124 -368.038 -212.853 -368.038 -69.1756 -48.8543 -212.853 -48.8543 -255.781 GPRESSURE: 43194000 -350.449 -401.832 -302.202 -293.666 99.7768 -238.151 -336.919 -51.3472 -245.678 PRESSAVG: 43194000 -49.0236 -46.6112 66.4328 -46.6112 38.4041 -39.3051 66.4328 -39.3051 3.18613 GPRESSAVG: 43194000 -48.4693 -45.2788 65.4815 -46.5941 38.8229 -40.1464 68.8611 -37.182 3.42404 TIMING: 43194000 CPU: 6138.56, 0.008479/step Wall: 6138.56, 0.008479/step, 16.03 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43194000 1888.7870 10411.5097 6868.4269 87.1967 -67954.3000 -624.9472 0.0000 0.0000 21957.4967 -27365.8301 310.3404 -49323.3267 -27186.6227 309.7757 -177.6934 -165.4498 311801.3193 -2.4778 -2.0741 PRESSURE: 43194500 -642.872 -124.38 -138 -124.38 -131.214 -373.782 -138 -373.782 456.746 GPRESSURE: 43194500 -537.933 -168.219 113.265 -73.8263 -123.186 -329.998 -66.3284 -275.016 370.992 PRESSAVG: 43194500 -26.6307 -63.0471 12.7814 -63.0471 17.166 63.5772 12.7814 63.5772 24.9997 GPRESSAVG: 43194500 -27.2193 -65.0839 13.0645 -61.6262 17.7567 65.457 11.2811 66.2931 24.0366 TIMING: 43194500 CPU: 6142.79, 0.00846663/step Wall: 6142.79, 0.00846663/step, 16.0055 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43194500 1835.1118 10361.6244 6868.3661 84.6078 -67911.9966 -602.5503 0.0000 0.0000 21899.9873 -27464.8495 309.5276 -49364.8368 -27295.0341 309.8003 -105.7798 -96.7088 312577.5945 5.1783 4.8580 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 445.845 220.702 -283.084 220.702 1161.78 15.8712 -283.084 15.8712 889.896 GPRESSURE: 43195000 510.927 412.531 -247.354 79.524 1185.28 -80.1875 -328.504 -187.092 839.167 PRESSAVG: 43195000 28.8198 1.0865 -0.50611 1.0865 -23.5684 34.343 -0.50611 34.343 1.54211 GPRESSAVG: 43195000 26.8537 2.42602 -0.0677908 0.85404 -22.5751 33.0987 0.156231 34.6908 0.338685 TIMING: 43195000 CPU: 6147.06, 0.00853302/step Wall: 6147.06, 0.00853302/step, 16.1298 hours remaining, 3838.585938 MB of memory 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 1830.0459 10415.5944 6859.6877 84.7246 -67841.8464 -469.6486 0.0000 0.0000 22020.1142 -27101.3281 311.2254 -49121.4423 -26919.0589 309.4471 832.5070 845.1261 311423.8691 2.2645 1.5391 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43195000 LDB: ============= START OF LOAD BALANCING ============== 6149.89 LDB: ============== END OF LOAD BALANCING =============== 6149.89 LDB: =============== DONE WITH MIGRATION ================ 6149.89 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6150.24 LDB: Largest compute 140 load 0.041884 is 13.9% of average load 0.300558 LDB: Average compute 0.010258 is 3.4% of average load 0.300558 LDB: TIME 6150.24 LOAD: AVG 0.300558 MAX 0.331891 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6150.24 LOAD: AVG 0.300558 MAX 0.331891 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6150.25 LOAD: AVG 0.300558 MAX 0.316869 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6150.25 LDB: =============== DONE WITH MIGRATION ================ 6150.25 Info: useSync: 1 useProxySync: 0 PRESSURE: 43195500 -482.613 26.5099 -364.761 26.5099 -700.916 -107.078 -364.761 -107.078 -691.726 GPRESSURE: 43195500 -281.619 92.5043 -426.858 43.6331 -684.756 7.57983 -404.337 -146.703 -875.852 PRESSAVG: 43195500 -88.2106 38.9138 18.0102 38.9138 81.4777 7.82509 18.0102 7.82509 -25.6895 GPRESSAVG: 43195500 -86.9513 41.0893 17.4262 39.798 82.333 7.51618 17.8744 7.50522 -27.3682 TIMING: 43195500 CPU: 6151.34, 0.00856528/step Wall: 6151.34, 0.00856528/step, 16.1896 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43195500 1901.3308 10357.8039 6892.1488 79.1154 -67854.6316 -672.0753 0.0000 0.0000 21899.6619 -27396.6460 309.5230 -49296.3079 -27214.5862 310.2895 -625.0853 -614.0754 311049.8776 -10.8075 -10.6622 PRESSURE: 43196000 305.579 157.559 -70.1867 157.559 694.821 331.044 -70.1867 331.044 -132.22 GPRESSURE: 43196000 225.559 37.7357 133.05 -150.596 679.789 132.96 76.1525 336.948 1.7332 PRESSAVG: 43196000 -39.1428 -12.6349 -7.81231 -12.6349 21.037 67.4306 -7.81231 67.4306 -10.2148 GPRESSAVG: 43196000 -38.6726 -11.6256 -7.50358 -12.193 21.3941 68.335 -8.97927 66.6282 -9.97959 TIMING: 43196000 CPU: 6155.6, 0.00851848/step Wall: 6155.6, 0.00851848/step, 16.0999 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43196000 1837.3705 10244.4341 6862.9651 93.1026 -67886.4185 -516.1333 0.0000 0.0000 22136.7338 -27227.9459 312.8737 -49364.6797 -27050.2238 310.1142 289.3933 302.3604 309963.1607 -9.4402 -9.0860 PRESSURE: 43196500 211.805 189.46 -115.177 189.46 -97.874 269.201 -115.177 269.201 356.802 GPRESSURE: 43196500 203.112 185.271 -165.077 307.362 -48.9565 279.915 -268.985 216.659 331.966 PRESSAVG: 43196500 16.635 32.2233 84.5127 32.2233 33.5729 -28.6783 84.5127 -28.6783 -16.4986 GPRESSAVG: 43196500 19.1001 33.3185 83.3283 33.4162 32.6153 -30.2862 85.4498 -26.9447 -15.9106 TIMING: 43196500 CPU: 6159.87, 0.00853808/step Wall: 6159.87, 0.00853808/step, 16.1358 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43196500 1867.5194 10343.3129 6858.0310 93.3526 -67695.8077 -676.6899 0.0000 0.0000 21893.9114 -27316.3703 309.4417 -49210.2817 -27142.1670 310.6217 156.9111 162.0407 310883.7629 11.2364 11.9350 LDB: ============= START OF LOAD BALANCING ============== 6163.54 LDB: ============== END OF LOAD BALANCING =============== 6163.54 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6163.55 LDB: ============= START OF LOAD BALANCING ============== 6163.89 LDB: Largest compute 3055 load 0.038760 is 12.8% of average load 0.301977 LDB: Average compute 0.010307 is 3.4% of average load 0.301977 LDB: TIME 6163.89 LOAD: AVG 0.301977 MAX 0.32837 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6163.89 LOAD: AVG 0.301977 MAX 0.32837 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6163.9 LOAD: AVG 0.301977 MAX 0.318358 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6163.9 LDB: =============== DONE WITH MIGRATION ================ 6163.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43197000 -49.2546 115.301 -75.4713 115.301 220.903 -217.893 -75.4713 -217.893 -607.949 GPRESSURE: 43197000 -23.286 97.9105 117.088 8.06278 162.821 -139.841 -179.262 -219.85 -555.443 PRESSAVG: 43197000 -39.4783 45.9523 58.2483 45.9523 34.928 16.7654 58.2483 16.7654 -28.08 GPRESSAVG: 43197000 -39.8628 42.6272 58.1631 45.9136 36.1009 17.2897 59.8451 15.7499 -29.504 TIMING: 43197000 CPU: 6164.16, 0.00856832/step Wall: 6164.16, 0.00856833/step, 16.1918 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43197000 1837.4377 10350.2116 6854.9075 83.4390 -67961.7919 -536.2096 0.0000 0.0000 21823.8057 -27548.2000 308.4509 -49372.0057 -27370.5247 309.7889 -145.4335 -138.6360 311236.7928 -10.8768 -11.0886 PRESSURE: 43197500 96.1679 -180.76 -240.743 -180.76 -94.4147 -73.8308 -240.743 -73.8308 379.923 GPRESSURE: 43197500 138.511 116.544 -168.727 -93.8083 -129.147 -171.945 -193.246 -214.47 402.718 PRESSAVG: 43197500 47.8001 9.73609 57.9508 9.73609 3.98592 3.89807 57.9508 3.89807 -9.73355 GPRESSAVG: 43197500 47.6794 7.86142 57.9236 12.6324 3.40644 3.93677 56.4121 5.16487 -10.7424 TIMING: 43197500 CPU: 6168.4, 0.00848464/step Wall: 6168.4, 0.00848464/step, 16.0324 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43197500 1844.9863 10365.2923 6817.6043 88.9842 -68096.3300 -582.0981 0.0000 0.0000 22009.1801 -27552.3809 311.0709 -49561.5610 -27368.7820 309.6457 127.2253 137.3608 309516.0743 14.0175 13.4478 PRESSURE: 43198000 -315.204 15.708 377.94 15.708 -1.76949 42.1332 377.94 42.1332 -546.736 GPRESSURE: 43198000 -229.752 62.1337 364.327 -117.931 -124.445 29.4945 234.98 -84.5757 -473.027 PRESSAVG: 43198000 -29.6254 52.9064 -33.654 52.9064 -33.7897 36.4153 -33.654 36.4153 8.86852 GPRESSAVG: 43198000 -31.1597 53.0062 -33.5816 49.99 -34.1465 36.6682 -34.7319 37.3307 9.14671 TIMING: 43198000 CPU: 6172.63, 0.00845876/step Wall: 6172.63, 0.00845876/step, 15.9823 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43198000 1875.9492 10425.6639 6850.2709 84.1949 -67766.6518 -652.0589 0.0000 0.0000 22017.3326 -27165.2993 311.1861 -49182.6318 -26989.8566 310.7365 -287.9030 -275.7413 310755.5983 -18.1822 -18.7199 LDB: ============= START OF LOAD BALANCING ============== 6177.14 LDB: ============== END OF LOAD BALANCING =============== 6177.14 LDB: =============== DONE WITH MIGRATION ================ 6177.15 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6177.49 LDB: Largest compute 89 load 0.040394 is 13.4% of average load 0.300485 LDB: Average compute 0.010252 is 3.4% of average load 0.300485 LDB: TIME 6177.49 LOAD: AVG 0.300485 MAX 0.329682 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6177.49 LOAD: AVG 0.300485 MAX 0.329682 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6177.49 LOAD: AVG 0.300485 MAX 0.316893 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6177.5 LDB: =============== DONE WITH MIGRATION ================ 6177.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43198500 181.957 201.836 162.944 201.836 366.923 -37.6248 162.944 -37.6248 109.163 GPRESSURE: 43198500 162.364 71.1236 -4.55369 237.514 246.609 -25.7912 231.509 -276.115 200.739 PRESSAVG: 43198500 20.8516 55.4245 -49.218 55.4245 -53.4505 -28.5558 -49.218 -28.5558 -16.1725 GPRESSAVG: 43198500 20.1769 54.6936 -48.4568 55.5001 -50.502 -28.833 -49.2135 -29.9874 -17.5585 TIMING: 43198500 CPU: 6176.88, 0.00849684/step Wall: 6176.88, 0.00849684/step, 16.0531 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43198500 1837.2259 10459.1056 6816.2896 75.0980 -67692.0111 -556.6289 0.0000 0.0000 21940.8074 -27120.1135 310.1045 -49060.9209 -26950.2314 311.7622 219.3477 203.2373 313105.1700 -16.2571 -15.9612 PRESSURE: 43199000 -95.7016 86.1093 -84.4054 86.1093 -15.4382 305.545 -84.4054 305.545 58.6226 GPRESSURE: 43199000 -14.4208 36.0783 -164.913 86.596 45.2696 421.405 77.5146 338.561 -19.8546 PRESSAVG: 43199000 -9.9769 26.8628 -62.2922 26.8628 37.169 -16.9475 -62.2922 -16.9475 21.0707 GPRESSAVG: 43199000 -10.0108 28.3191 -63.2269 28.9901 38.3111 -16.8095 -60.3534 -18.7065 20.4904 TIMING: 43199000 CPU: 6181.11, 0.00847843/step Wall: 6181.11, 0.00847843/step, 16.0172 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43199000 1863.7077 10470.7372 6884.4017 84.7258 -67883.2687 -592.1542 0.0000 0.0000 22021.2283 -27150.6221 311.2412 -49171.8505 -26977.6182 310.5540 -17.5057 3.6647 311699.5135 16.0876 16.2636 PRESSURE: 43199500 183.012 -395.488 38.1734 -395.488 500.631 237.824 38.1734 237.824 -641.532 GPRESSURE: 43199500 135.862 -439.915 -108.434 -355.436 495.477 426.722 -79.703 285.727 -447.205 PRESSAVG: 43199500 -7.34572 8.78087 25.3674 8.78087 2.73373 -2.32024 25.3674 -2.32024 -22.0173 GPRESSAVG: 43199500 -9.76394 7.04269 24.568 8.04378 5.06611 -2.55622 24.2618 -1.64451 -25.0994 TIMING: 43199500 CPU: 6185.36, 0.00848655/step Wall: 6185.36, 0.00848655/step, 16.0313 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43199500 1915.3695 10318.1091 6838.5177 82.6018 -67757.6052 -432.7212 0.0000 0.0000 21936.3397 -27099.3886 310.0414 -49035.7283 -26936.6589 310.2198 14.0371 61.3779 313356.6468 -8.8764 -9.9324 LDB: ============= START OF LOAD BALANCING ============== 6190.72 LDB: ============== END OF LOAD BALANCING =============== 6190.72 LDB: =============== DONE WITH MIGRATION ================ 6190.72 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6191.06 LDB: Largest compute 1282 load 0.038537 is 12.9% of average load 0.299062 LDB: Average compute 0.010239 is 3.4% of average load 0.299062 LDB: TIME 6191.06 LOAD: AVG 0.299062 MAX 0.33311 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6191.07 LOAD: AVG 0.299062 MAX 0.33311 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6191.07 LOAD: AVG 0.299062 MAX 0.315466 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6191.07 LDB: =============== DONE WITH MIGRATION ================ 6191.07 Info: useSync: 1 useProxySync: 0 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 -428.01 -66.2791 146.849 -66.2791 -580.218 38.6232 146.849 38.6232 -90.6497 GPRESSURE: 43200000 -591.658 -30.9148 330.369 -199.638 -340.357 -86.3597 200.096 -78.0756 -88.9957 PRESSAVG: 43200000 -7.29927 -26.3302 10.5692 -26.3302 5.41731 -10.778 10.5692 -10.778 1.04291 GPRESSAVG: 43200000 -7.91027 -26.2168 12.8982 -27.7426 6.84616 -12.067 11.1649 -11.5669 0.130755 TIMING: 43200000 CPU: 6189.62, 0.00853131/step Wall: 6189.62, 0.00853131/step, 16.1147 hours remaining, 3838.585938 MB of memory 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 1833.5430 10422.1641 6852.4261 82.3497 -67644.8937 -610.2726 0.0000 0.0000 21722.8812 -27341.8022 307.0244 -49064.6834 -27169.4657 309.5850 -366.2926 -340.3369 312409.9752 -0.2797 -0.3111 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43200000 PRESSURE: 43200500 -243.521 -211.525 -50.2949 -211.525 -197.997 -31.5034 -50.2949 -31.5034 -209.788 GPRESSURE: 43200500 -222.872 -136.665 73.8901 -76.696 -97.5316 26.4389 66.2897 72.0369 -231.586 PRESSAVG: 43200500 -11.1395 -31.1649 39.5297 -31.1649 -11.8242 -28.5244 39.5297 -28.5244 56.8837 GPRESSAVG: 43200500 -10.8347 -32.8786 38.5756 -31.9111 -10.9543 -27.7388 38.6613 -27.9115 56.5399 TIMING: 43200500 CPU: 6193.9, 0.00855194/step Wall: 6193.9, 0.00855194/step, 16.1525 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43200500 1859.0227 10373.8448 6832.7658 79.5627 -67597.8202 -700.3386 0.0000 0.0000 21984.2727 -27168.6900 310.7188 -49152.9628 -26995.1633 309.4707 -217.1019 -183.9965 311746.6980 11.3067 11.5836 PRESSURE: 43201000 -134.949 173.423 -50.7614 173.423 237.822 16.0318 -50.7614 16.0318 579.194 GPRESSURE: 43201000 -163.667 78.5418 -133.489 216.731 245.952 40.5055 1.79245 -5.56321 662.824 PRESSAVG: 43201000 40.3506 -34.1131 55.6201 -34.1131 -2.05636 64.976 55.6201 64.976 23.2717 GPRESSAVG: 43201000 37.4981 -32.8254 55.3996 -34.3315 -1.65782 65.0572 56.07 65.7149 23.862 TIMING: 43201000 CPU: 6198.2, 0.0085952/step Wall: 6198.2, 0.0085952/step, 16.233 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43201000 1904.1156 10286.6258 6853.8507 87.1254 -67991.1607 -512.5825 0.0000 0.0000 22076.3044 -27295.7213 312.0196 -49372.0257 -27112.8318 310.2401 227.3558 248.3697 311205.1982 20.5220 19.9007 PRESSURE: 43201500 467.054 61.3618 -16.8714 61.3618 385.44 -424.349 -16.8714 -424.349 668.906 GPRESSURE: 43201500 531.062 69.6675 86.2322 23.3319 297.924 -376.983 -43.8792 -345.662 737.048 PRESSAVG: 43201500 -29.3447 40.3519 81.8456 40.3519 25.4026 -46.5354 81.8456 -46.5354 19.4923 GPRESSAVG: 43201500 -29.3019 41.2675 81.5526 38.0146 23.5299 -44.7084 78.6468 -47.6662 17.6092 TIMING: 43201500 CPU: 6202.47, 0.00853798/step Wall: 6202.47, 0.00853799/step, 16.1237 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43201500 1873.9698 10474.7002 6872.0158 91.9714 -68177.7002 -272.0843 0.0000 0.0000 22056.8672 -27080.2600 311.7449 -49137.1272 -26912.0923 310.7945 507.1335 522.0113 311231.6084 5.1834 3.9457 LDB: ============= START OF LOAD BALANCING ============== 6204.44 LDB: ============== END OF LOAD BALANCING =============== 6204.44 LDB: =============== DONE WITH MIGRATION ================ 6204.44 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6204.78 LDB: Largest compute 154 load 0.040144 is 13.3% of average load 0.300983 LDB: Average compute 0.010257 is 3.4% of average load 0.300983 LDB: TIME 6204.78 LOAD: AVG 0.300983 MAX 0.328861 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6204.79 LOAD: AVG 0.300983 MAX 0.328861 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6204.79 LOAD: AVG 0.300983 MAX 0.317112 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6204.79 LDB: =============== DONE WITH MIGRATION ================ 6204.79 Info: useSync: 1 useProxySync: 0 PRESSURE: 43202000 -163.62 183.709 381.674 183.709 -426.144 -325.509 381.674 -325.509 -213.441 GPRESSURE: 43202000 -132.516 161.252 454.133 248.732 -352.037 -372.097 256.793 -334.822 -182.812 PRESSAVG: 43202000 32.0787 18.8355 41.7039 18.8355 -9.9092 -44.4622 41.7039 -44.4622 5.57182 GPRESSAVG: 43202000 32.1852 19.7581 40.5879 18.8506 -10.5127 -46.7099 41.9671 -44.4523 5.84917 TIMING: 43202000 CPU: 6206.74, 0.00855436/step Wall: 6206.74, 0.00855436/step, 16.1535 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43202000 1869.2341 10395.4657 6893.6621 88.8641 -67971.1184 -553.0835 0.0000 0.0000 21835.8157 -27441.1602 308.6206 -49276.9759 -27274.1510 310.0850 -267.7350 -222.4552 311753.2963 9.2471 9.1739 PRESSURE: 43202500 62.9456 444.813 -57.9982 444.813 417.654 212.898 -57.9982 212.898 -210.623 GPRESSURE: 43202500 -11.36 318.069 -70.5473 196.38 508.845 33.5599 36.489 339.442 -169.525 PRESSAVG: 43202500 -47.6061 -1.00248 -12.1752 -1.00248 3.96215 69.1413 -12.1752 69.1413 3.95832 GPRESSAVG: 43202500 -47.1008 -2.99475 -11.7373 0.7936 4.25066 70.0295 -13.3111 68.2696 5.79056 TIMING: 43202500 CPU: 6210.99, 0.00848751/step Wall: 6210.99, 0.00848751/step, 16.0261 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43202500 1889.6212 10302.1301 6903.6003 70.5872 -67858.0256 -549.6231 0.0000 0.0000 21993.8971 -27247.8128 310.8549 -49241.7099 -27071.7406 308.4539 89.9923 109.3201 310877.3669 -13.2286 -12.3532 PRESSURE: 43203000 122.361 363.256 -43.355 363.256 -85.2169 -264.59 -43.355 -264.59 -274.482 GPRESSURE: 43203000 77.9622 187.607 50.5971 162.299 -69.7273 -254.553 -10.9681 -239.919 -275.571 PRESSAVG: 43203000 -38.5296 -31.1837 -27.9103 -31.1837 53.0699 4.03669 -27.9103 4.03669 15.1534 GPRESSAVG: 43203000 -36.9182 -29.4461 -26.8284 -32.3113 53.1266 6.23153 -28.0921 3.06419 16.2201 TIMING: 43203000 CPU: 6215.22, 0.00847483/step Wall: 6215.22, 0.00847483/step, 16.001 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43203000 1894.5360 10318.8916 6855.3767 95.0933 -67669.8308 -581.1849 0.0000 0.0000 21664.0127 -27423.1055 306.1924 -49087.1182 -27262.8016 309.8037 -79.1126 -89.1121 311487.0001 9.8979 10.8095 LDB: ============= START OF LOAD BALANCING ============== 6218.04 LDB: ============== END OF LOAD BALANCING =============== 6218.04 LDB: =============== DONE WITH MIGRATION ================ 6218.04 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6218.38 LDB: Largest compute 87 load 0.039090 is 13.0% of average load 0.299953 LDB: Average compute 0.010223 is 3.4% of average load 0.299953 LDB: TIME 6218.38 LOAD: AVG 0.299953 MAX 0.325099 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6218.39 LOAD: AVG 0.299953 MAX 0.325099 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6218.39 LOAD: AVG 0.299953 MAX 0.316337 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6218.39 LDB: =============== DONE WITH MIGRATION ================ 6218.39 Info: useSync: 1 useProxySync: 0 PRESSURE: 43203500 -49.5852 331.904 -30.0876 331.904 120.803 379.31 -30.0876 379.31 256.705 GPRESSURE: 43203500 -103.197 47.0231 -77.8189 274.347 279.314 315.245 50.792 470.545 180.116 PRESSAVG: 43203500 59.245 28.1688 16.3921 28.1688 1.75881 -35.1279 16.3921 -35.1279 1.86844 GPRESSAVG: 43203500 60.8677 29.6189 15.9527 28.2495 2.2758 -33.6855 17.1953 -33.0323 0.356053 TIMING: 43203500 CPU: 6219.49, 0.00853293/step Wall: 6219.49, 0.00853293/step, 16.1095 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43203500 1878.1506 10407.9555 6883.4258 90.1956 -67901.2314 -377.1697 0.0000 0.0000 21700.8874 -27317.7862 306.7136 -49018.6736 -27149.3458 309.5086 109.3075 118.7443 311235.3682 20.9574 21.1665 PRESSURE: 43204000 -699.924 -39.1623 92.0191 -39.1623 154.064 -173.753 92.0191 -173.753 523.561 GPRESSURE: 43204000 -767.756 68.2161 -113.319 -18.05 221.576 -109.925 234.717 -172.618 516.095 PRESSAVG: 43204000 -41.6067 15.276 -13.5771 15.276 68.5269 -33.0417 -13.5771 -33.0417 5.18349 GPRESSAVG: 43204000 -40.4954 14.0461 -14.3867 16.3125 67.499 -33.948 -17.2722 -33.6481 3.85503 TIMING: 43204000 CPU: 6223.74, 0.0084949/step Wall: 6223.74, 0.00849491/step, 16.0365 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43204000 1883.0496 10341.1012 6879.3074 84.2384 -67859.0745 -608.3622 0.0000 0.0000 21892.0824 -27387.6577 309.4159 -49279.7401 -27214.3563 310.9545 -7.4329 -10.0284 312287.9612 10.7012 10.2862 PRESSURE: 43204500 311.091 -38.62 -124.565 -38.62 20.2063 136.764 -124.565 136.764 -184.353 GPRESSURE: 43204500 266.332 -2.83064 -131.918 -191.069 -6.29353 21.1282 -223.167 -123.801 -66.244 PRESSAVG: 43204500 -40.2052 -3.51945 36.0835 -3.51945 -17.1345 -1.25522 36.0835 -1.25522 -0.350567 GPRESSAVG: 43204500 -41.067 -5.75694 36.7127 -3.67687 -15.8632 -0.338442 34.4317 -0.688869 0.424264 TIMING: 43204500 CPU: 6227.95, 0.00841928/step Wall: 6227.95, 0.00841928/step, 15.8926 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43204500 1819.9166 10499.9835 6837.9654 82.1815 -67814.7755 -624.0911 0.0000 0.0000 22036.9491 -27161.8705 311.4634 -49198.8197 -26984.8409 309.9657 48.9812 64.5983 311924.0059 -19.2301 -18.8353 LDB: ============= START OF LOAD BALANCING ============== 6231.61 LDB: ============== END OF LOAD BALANCING =============== 6231.61 LDB: =============== DONE WITH MIGRATION ================ 6231.62 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6231.96 LDB: Largest compute 2989 load 0.039202 is 13.0% of average load 0.300982 LDB: Average compute 0.010273 is 3.4% of average load 0.300982 LDB: TIME 6231.96 LOAD: AVG 0.300982 MAX 0.325686 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6231.96 LOAD: AVG 0.300982 MAX 0.325686 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6231.97 LOAD: AVG 0.300982 MAX 0.31678 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6231.97 LDB: =============== DONE WITH MIGRATION ================ 6231.97 Info: useSync: 1 useProxySync: 0 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 90.3991 46.0124 -253.144 46.0124 396.238 -157.864 -253.144 -157.864 788.143 GPRESSURE: 43205000 294.229 -36.9706 -11.0807 -2.21788 259.832 -199.027 -280.374 -72.9759 694.308 PRESSAVG: 43205000 -64.3202 -13 22.5779 -13 33.2151 41.7355 22.5779 41.7355 33.7021 GPRESSAVG: 43205000 -63.3726 -12.6989 22.2783 -15.0164 30.5477 42.1237 22.5899 37.8546 34.0677 TIMING: 43205000 CPU: 6232.22, 0.00854045/step Wall: 6232.22, 0.00854045/step, 16.1201 hours remaining, 3838.585938 MB of memory 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 1892.4493 10367.5646 6898.3843 78.1027 -68012.7821 -347.6044 0.0000 0.0000 22006.7870 -27117.0985 311.0371 -49123.8856 -26953.7301 310.3070 424.9267 416.1229 310766.1765 0.8657 0.4143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43205000 PRESSURE: 43205500 86.4276 164.939 -25.8148 164.939 -690.821 573.509 -25.8148 573.509 348.937 GPRESSURE: 43205500 137.852 50.9997 27.4401 112.153 -484.641 558.978 -73.9913 467.732 183.214 PRESSAVG: 43205500 -12.7889 -50.0845 45.4024 -50.0845 30.6438 2.8875 45.4024 2.8875 5.52026 GPRESSAVG: 43205500 -12.1446 -48.2245 45.9869 -48.2541 29.7726 3.42382 44.0833 4.08592 6.07199 TIMING: 43205500 CPU: 6236.48, 0.00852067/step Wall: 6236.48, 0.00852067/step, 16.0816 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43205500 1911.7902 10419.8950 6910.9336 87.0223 -68062.5269 -498.4560 0.0000 0.0000 22206.5575 -27024.7843 313.8606 -49231.3418 -26844.7255 311.6814 -85.1522 -54.5251 309565.4540 7.7917 7.9000 PRESSURE: 43206000 -11.6975 84.6221 -339.65 84.6221 -102.944 41.5464 -339.65 41.5464 149.028 GPRESSURE: 43206000 64.2172 125.396 -319.009 -55.5488 -7.5977 -143.015 -230.383 16.8508 -23.2065 PRESSAVG: 43206000 -44.4236 -55.4032 52.9485 -55.4032 49.6201 50.1834 52.9485 50.1834 17.9514 GPRESSAVG: 43206000 -44.4367 -55.6563 53.3272 -55.3239 50.2294 49.0682 52.946 53.0567 17.3998 TIMING: 43206000 CPU: 6240.73, 0.00849373/step Wall: 6240.73, 0.00849373/step, 16.0296 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43206000 1870.0341 10359.0364 6922.9378 84.3962 -67749.1369 -689.1513 0.0000 0.0000 22045.9649 -27155.9189 311.5908 -49201.8837 -26971.8716 311.7967 11.4621 11.1377 310214.7953 7.7159 7.7308 LDB: ============= START OF LOAD BALANCING ============== 6245.25 LDB: ============== END OF LOAD BALANCING =============== 6245.25 LDB: =============== DONE WITH MIGRATION ================ 6245.25 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6245.59 LDB: Largest compute 1400 load 0.037942 is 12.7% of average load 0.298517 LDB: Average compute 0.010240 is 3.4% of average load 0.298517 LDB: TIME 6245.59 LOAD: AVG 0.298517 MAX 0.325281 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6245.59 LOAD: AVG 0.298517 MAX 0.325281 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6245.6 LOAD: AVG 0.298517 MAX 0.314864 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6245.6 LDB: =============== DONE WITH MIGRATION ================ 6245.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43206500 175.059 103.035 47.1147 103.035 440.643 32.916 47.1147 32.916 440.509 GPRESSURE: 43206500 413.515 286.545 -65.5553 310.19 415.628 17.962 97.9043 114.519 316.787 PRESSAVG: 43206500 -73.8842 -22.7869 3.57283 -22.7869 23.113 -33.7387 3.57283 -33.7387 47.6684 GPRESSAVG: 43206500 -72.728 -23.822 2.69436 -23.0157 24.8682 -34.9119 4.81809 -34.3966 47.4578 TIMING: 43206500 CPU: 6244.99, 0.00852285/step Wall: 6244.99, 0.00852285/step, 16.0833 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43206500 1859.7306 10320.9538 6874.2534 100.3194 -67601.3532 -624.8813 0.0000 0.0000 21862.5576 -27208.4196 308.9986 -49070.9772 -27036.0352 310.1596 352.0705 381.9767 309954.0999 -1.0343 -0.1340 PRESSURE: 43207000 103.954 -422.8 -59.5865 -422.8 149.486 210.531 -59.5865 210.531 -509.791 GPRESSURE: 43207000 -48.2203 -294.992 -196.316 -303.077 68.5757 376.317 -25.8492 148.641 -251.336 PRESSAVG: 43207000 21.495 -0.978087 -87.6913 -0.978087 24.7842 -11.5747 -87.6913 -11.5747 -1.25719 GPRESSAVG: 43207000 19.648 -0.24566 -84.0087 -0.146884 25.5888 -11.878 -89.4375 -9.68135 -0.832943 TIMING: 43207000 CPU: 6249.21, 0.00844996/step Wall: 6249.21, 0.00844996/step, 15.9446 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43207000 1876.7592 10256.4699 6873.3772 83.4887 -67742.5393 -494.5908 0.0000 0.0000 21751.5221 -27395.5130 307.4292 -49147.0351 -27219.9468 309.2764 -85.4504 -76.9937 312090.0556 15.0073 14.8013 PRESSURE: 43207500 153.482 -294.137 -183.296 -294.137 282.57 264.838 -183.296 264.838 104.401 GPRESSURE: 43207500 203.547 -283.01 -210.444 -223.507 275.686 194.959 -194.222 390.189 16.3459 PRESSAVG: 43207500 -68.2566 16.5662 57.0301 16.5662 99.2648 -23.9919 57.0301 -23.9919 -2.14027 GPRESSAVG: 43207500 -66.9146 14.0386 58.6323 15.2715 100.468 -24.5794 55.4296 -23.8721 -3.24245 TIMING: 43207500 CPU: 6253.48, 0.00852764/step Wall: 6253.48, 0.00852764/step, 16.09 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43207500 1883.8422 10241.5866 6868.0778 85.3864 -67823.9016 -587.7491 0.0000 0.0000 21983.3210 -27349.4366 310.7054 -49332.7577 -27169.7804 309.7195 180.1511 165.1932 310497.8527 9.6227 10.1038 LDB: ============= START OF LOAD BALANCING ============== 6258.86 LDB: ============== END OF LOAD BALANCING =============== 6258.86 LDB: =============== DONE WITH MIGRATION ================ 6258.86 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6259.21 LDB: Largest compute 2865 load 0.039986 is 13.4% of average load 0.299189 LDB: Average compute 0.010235 is 3.4% of average load 0.299189 LDB: TIME 6259.21 LOAD: AVG 0.299189 MAX 0.325608 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6259.21 LOAD: AVG 0.299189 MAX 0.325608 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6259.21 LOAD: AVG 0.299189 MAX 0.315472 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6259.22 LDB: =============== DONE WITH MIGRATION ================ 6259.22 Info: useSync: 1 useProxySync: 0 PRESSURE: 43208000 -633.147 512.211 -510.655 512.211 -467.03 252.862 -510.655 252.862 -281.161 GPRESSURE: 43208000 -667.049 511.942 -340.002 495.247 -282.75 139.862 -385.54 130.041 -335.389 PRESSAVG: 43208000 -81.5938 -7.86644 11.3375 -7.86644 5.24263 -43.6905 11.3375 -43.6905 0.567096 GPRESSAVG: 43208000 -80.5031 -7.58617 10.4913 -9.14555 7.75235 -43.6559 13.3207 -43.3934 -0.131993 TIMING: 43208000 CPU: 6257.76, 0.00856008/step Wall: 6257.76, 0.00856008/step, 16.15 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43208000 1832.8837 10287.1183 6864.0563 82.2509 -67750.8165 -621.3241 0.0000 0.0000 21870.7973 -27435.0342 309.1150 -49305.8315 -27258.5034 308.9515 -460.4460 -428.3960 311969.1605 -25.2613 -24.2942 PRESSURE: 43208500 -448.675 290.113 255.373 290.113 128.173 20.5064 255.373 20.5064 -357.623 GPRESSURE: 43208500 -350.554 339.022 131.366 143.279 135.243 49.3693 118.465 -4.9111 -416.465 PRESSAVG: 43208500 -17.8561 -2.47782 69.9341 -2.47782 -9.69294 -12.7691 69.9341 -12.7691 0.427508 GPRESSAVG: 43208500 -17.7737 -4.2765 68.6438 -2.54848 -10.0153 -12.5104 70.9571 -12.8835 0.416261 TIMING: 43208500 CPU: 6261.99, 0.00847401/step Wall: 6261.99, 0.00847401/step, 15.9865 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43208500 1911.0050 10302.1917 6886.0230 72.8305 -67666.4412 -729.1096 0.0000 0.0000 22048.9714 -27174.5292 311.6333 -49223.5006 -27004.8277 309.2354 -226.0417 -210.5923 310885.1103 -9.0405 -9.1243 PRESSURE: 43209000 -48.6345 0.178253 182.847 0.178253 187.672 168.914 182.847 168.914 92.696 GPRESSURE: 43209000 10.0382 -280.08 146.364 -157.387 147.918 196.72 198.369 211.305 137.602 PRESSAVG: 43209000 10.7436 -26.8153 -50.5012 -26.8153 6.44059 8.69601 -50.5012 8.69601 -6.1607 GPRESSAVG: 43209000 12.0168 -27.0837 -50.9059 -26.6335 4.75827 9.09445 -50.4292 8.59891 -6.13278 TIMING: 43209000 CPU: 6266.26, 0.00853317/step Wall: 6266.26, 0.00853317/step, 16.0969 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43209000 1812.2850 10311.8767 6860.7986 83.3033 -68069.7733 -457.6490 0.0000 0.0000 21908.2126 -27550.9461 309.6438 -49459.1588 -27375.7913 308.4674 77.2446 98.5195 311019.1568 3.6745 3.5474 PRESSURE: 43209500 -796.017 443.059 -163.107 443.059 -483.832 -181.283 -163.107 -181.283 572.187 GPRESSURE: 43209500 -727.918 180.211 7.29787 272.505 -315.885 -177.945 -358.006 -80.1348 512.308 PRESSAVG: 43209500 -18.3991 -46.3471 15.4557 -46.3471 27.2578 -42.0031 15.4557 -42.0031 -48.9135 GPRESSAVG: 43209500 -19.68 -48.1681 16.9848 -46.9654 26.0501 -43.0257 17.1812 -41.8173 -47.4607 TIMING: 43209500 CPU: 6270.52, 0.00851762/step Wall: 6270.52, 0.00851762/step, 16.0664 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43209500 1858.0928 10356.2296 6870.2567 77.2321 -67927.1817 -475.9054 0.0000 0.0000 21894.3293 -27346.9466 309.4476 -49241.2759 -27184.5212 308.3131 -235.8873 -177.1652 310469.7829 -13.3516 -13.6969 LDB: ============= START OF LOAD BALANCING ============== 6272.49 LDB: ============== END OF LOAD BALANCING =============== 6272.49 LDB: =============== DONE WITH MIGRATION ================ 6272.49 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6272.83 LDB: Largest compute 2865 load 0.040992 is 13.6% of average load 0.301760 LDB: Average compute 0.010288 is 3.4% of average load 0.301760 LDB: TIME 6272.84 LOAD: AVG 0.30176 MAX 0.327167 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6272.84 LOAD: AVG 0.30176 MAX 0.327167 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6272.84 LOAD: AVG 0.30176 MAX 0.317943 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6272.85 LDB: =============== DONE WITH MIGRATION ================ 6272.85 Info: useSync: 1 useProxySync: 0 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 148.652 118.462 -5.07849 118.462 -38.6443 -114.414 -5.07849 -114.414 428.546 GPRESSURE: 43210000 261.196 20.8702 -12.6377 94.6978 -48.2049 -99.2944 -57.3124 43.1598 372.299 PRESSAVG: 43210000 -49.4581 -15.5791 -83.5203 -15.5791 -28.6599 -64.5265 -83.5203 -64.5265 23.8789 GPRESSAVG: 43210000 -48.1731 -14.0651 -83.4129 -17.1821 -28.4967 -63.5925 -85.4213 -62.4338 23.6304 TIMING: 43210000 CPU: 6274.82, 0.00859408/step Wall: 6274.82, 0.00859408/step, 16.2094 hours remaining, 3838.585938 MB of memory 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 1860.0168 10342.1275 6875.7034 91.8092 -67732.6640 -553.8242 0.0000 0.0000 21949.0416 -27167.7897 310.2209 -49116.8313 -27006.0443 309.8356 179.5180 195.0967 311630.5453 -18.0797 -17.6798 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43210000 PRESSURE: 43210500 -404.644 40.7464 154.229 40.7464 -238.323 -287.678 154.229 -287.678 -8.77258 GPRESSURE: 43210500 -353.538 107.114 212.403 -21.9603 -55.3981 -167.581 169.217 -270.094 -110.257 PRESSAVG: 43210500 -32.1753 -30.8062 -69.0313 -30.8062 -57.9254 -34.5194 -69.0313 -34.5194 -15.5395 GPRESSAVG: 43210500 -31.9852 -29.9637 -66.037 -29.7928 -58.4708 -33.0965 -68.647 -34.6436 -14.5056 TIMING: 43210500 CPU: 6279.08, 0.00852424/step Wall: 6279.08, 0.00852424/step, 16.0765 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43210500 1906.9219 10181.6766 6861.3138 82.8632 -67856.4020 -503.8654 0.0000 0.0000 21846.0724 -27481.4196 308.7656 -49327.4920 -27304.8359 309.6788 -217.2467 -173.0644 311104.3032 -35.2134 -34.9872 PRESSURE: 43211000 -224.727 107.583 -69.6022 107.583 -621.087 -165.198 -69.6022 -165.198 -186.942 GPRESSURE: 43211000 -132.095 200.697 -109.122 -135.046 -576.255 -235.038 -90.5748 -176.111 -280.348 PRESSAVG: 43211000 40.555 -42.1042 33.9341 -42.1042 -31.1192 11.3376 33.9341 11.3376 -9.59053 GPRESSAVG: 43211000 40.9517 -42.0061 30.0728 -43.6676 -29.2079 12.2806 35.6903 11.3668 -8.66173 TIMING: 43211000 CPU: 6283.36, 0.00855965/step Wall: 6283.36, 0.00855965/step, 16.1421 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43211000 1816.9842 10180.5226 6893.7314 78.9237 -67675.7341 -584.3773 0.0000 0.0000 21990.9224 -27299.0271 310.8128 -49289.9495 -27116.9263 309.1756 -344.2521 -329.5660 311847.2847 -0.0516 1.0274 LDB: ============= START OF LOAD BALANCING ============== 6286.19 LDB: ============== END OF LOAD BALANCING =============== 6286.19 LDB: =============== DONE WITH MIGRATION ================ 6286.19 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6286.54 LDB: Largest compute 2961 load 0.039417 is 13.2% of average load 0.299657 LDB: Average compute 0.010219 is 3.4% of average load 0.299657 LDB: TIME 6286.54 LOAD: AVG 0.299657 MAX 0.328078 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6286.54 LOAD: AVG 0.299657 MAX 0.328078 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6286.55 LOAD: AVG 0.299657 MAX 0.315892 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6286.55 LDB: =============== DONE WITH MIGRATION ================ 6286.55 Info: useSync: 1 useProxySync: 0 PRESSURE: 43211500 -310.818 -171.051 165.582 -171.051 151.081 -296.642 165.582 -296.642 175.975 GPRESSURE: 43211500 -242.725 -336.413 -27.4986 -80.7045 108.834 -395.588 116.628 -211.852 212.893 PRESSAVG: 43211500 -4.91848 -36.0279 41.6931 -36.0279 16.093 -36.7976 41.6931 -36.7976 -13.3353 GPRESSAVG: 43211500 -5.15335 -35.711 40.5022 -37.3406 15.6836 -37.8182 42.4759 -37.4042 -13.6004 TIMING: 43211500 CPU: 6287.63, 0.00854002/step Wall: 6287.63, 0.00854002/step, 16.1039 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43211500 1894.8539 10277.5736 6902.7292 85.7295 -67458.8205 -740.9376 0.0000 0.0000 21807.5889 -27231.2830 308.2217 -49038.8719 -27067.7183 310.9039 5.4128 26.3342 312061.1374 -0.7202 -1.0234 PRESSURE: 43212000 80.4119 51.0119 28.1972 51.0119 187.741 -191.212 28.1972 -191.212 -172.072 GPRESSURE: 43212000 122.603 50.1482 -65.5196 102.102 169.769 -219.589 -285.484 -8.16928 -151.601 PRESSAVG: 43212000 -70.731 -53.9964 0.772566 -53.9964 -26.1698 -19.8565 0.772566 -19.8565 29.2814 GPRESSAVG: 43212000 -69.9791 -54.8775 4.13011 -53.6025 -26.8702 -20.1579 0.786568 -20.4394 29.4374 TIMING: 43212000 CPU: 6291.87, 0.00848394/step Wall: 6291.87, 0.00848394/step, 15.9969 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43212000 1855.2680 10268.7181 6855.3384 89.8884 -67974.9031 -508.2838 0.0000 0.0000 21813.2013 -27600.7727 308.3010 -49413.9740 -27428.2110 309.3190 32.0269 46.9237 311422.3327 -22.5398 -22.4706 PRESSURE: 43212500 77.2052 267.925 -393.174 267.925 -136.44 -415.335 -393.174 -415.335 295.508 GPRESSURE: 43212500 110.209 325.183 -313.368 416.435 -10.189 -315.326 -447.059 -328.23 218.957 PRESSAVG: 43212500 46.0335 -7.27122 -28.9548 -7.27122 -32.3648 -12.2749 -28.9548 -12.2749 1.77987 GPRESSAVG: 43212500 46.2933 -5.30746 -28.2544 -9.53424 -33.8189 -12.1789 -29.0641 -11.0995 1.63245 TIMING: 43212500 CPU: 6296.12, 0.00850391/step Wall: 6296.12, 0.00850391/step, 16.0334 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43212500 1883.7592 10277.1218 6827.2576 86.5240 -68090.7743 -499.3992 0.0000 0.0000 22013.5874 -27501.9236 311.1332 -49515.5110 -27331.9637 308.3257 78.7577 106.3260 310819.2897 5.1495 4.7023 LDB: ============= START OF LOAD BALANCING ============== 6299.8 LDB: ============== END OF LOAD BALANCING =============== 6299.8 LDB: =============== DONE WITH MIGRATION ================ 6299.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6300.14 LDB: Largest compute 154 load 0.040585 is 13.5% of average load 0.299837 LDB: Average compute 0.010267 is 3.4% of average load 0.299837 LDB: TIME 6300.14 LOAD: AVG 0.299837 MAX 0.327879 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6300.14 LOAD: AVG 0.299837 MAX 0.327879 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6300.15 LOAD: AVG 0.299837 MAX 0.316303 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6300.15 LDB: =============== DONE WITH MIGRATION ================ 6300.15 Info: useSync: 1 useProxySync: 0 PRESSURE: 43213000 -269.931 174.936 -29.7509 174.936 184.026 -52.3011 -29.7509 -52.3011 -12.6015 GPRESSURE: 43213000 -361.167 31.8963 3.84802 249.871 211.003 34.7829 31.3775 -55.921 132.548 PRESSAVG: 43213000 13.8476 -66.1272 30.2496 -66.1272 21.3931 -1.43089 30.2496 -1.43089 2.0686 GPRESSAVG: 43213000 14.6557 -65.5345 30.2254 -66.1745 20.7914 -2.07495 29.1946 -3.36347 3.05085 TIMING: 43213000 CPU: 6300.39, 0.00854734/step Wall: 6300.39, 0.00854734/step, 16.1141 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43213000 1893.8711 10354.3869 6939.7116 95.6623 -67675.9684 -655.4122 0.0000 0.0000 21985.0950 -27062.6536 310.7305 -49047.7486 -26889.3226 310.3195 -32.8353 -5.8722 312208.1732 12.4364 12.8326 PRESSURE: 43213500 -309.965 -61.8201 357.389 -61.8201 282.212 -91.6724 357.389 -91.6724 -353.243 GPRESSURE: 43213500 -79.3649 -24.9763 331.048 66.6075 119.145 30.3979 259.488 0.784738 -328.711 PRESSAVG: 43213500 -19.5856 -70.0475 55.0577 -70.0475 -11.0827 -16.661 55.0577 -16.661 -28.0348 GPRESSAVG: 43213500 -18.2075 -71.0303 55.2061 -69.0172 -10.2647 -18.0494 55.9787 -14.5184 -28.0396 TIMING: 43213500 CPU: 6304.65, 0.00850785/step Wall: 6304.65, 0.00850785/step, 16.0385 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43213500 1892.7269 10200.9083 6869.8497 85.0847 -67831.0965 -466.7969 0.0000 0.0000 22013.3935 -27235.9303 311.1304 -49249.3238 -27059.3633 310.0962 -126.9985 -96.3105 312135.9348 -19.5677 -18.8373 PRESSURE: 43214000 474.748 679.441 -133.622 679.441 268.323 273.561 -133.622 273.561 -56.1033 GPRESSURE: 43214000 497.391 528.571 -136.015 555.857 275.455 234.566 2.53 112.558 -30.8908 PRESSAVG: 43214000 31.5696 41.1991 4.79097 41.1991 2.01782 17.4457 4.79097 17.4457 18.5434 GPRESSAVG: 43214000 31.4301 39.9819 5.16584 41.0969 0.180732 18.0741 3.03454 15.3265 17.8717 TIMING: 43214000 CPU: 6308.94, 0.00857793/step Wall: 6308.94, 0.00857793/step, 16.1694 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43214000 1924.6060 10400.8148 6851.4426 78.1044 -67864.4265 -464.4874 0.0000 0.0000 22090.5503 -26983.3957 312.2209 -49073.9461 -26815.5787 310.7069 228.9893 247.3184 311370.8462 17.3770 16.4942 LDB: ============= START OF LOAD BALANCING ============== 6313.46 LDB: ============== END OF LOAD BALANCING =============== 6313.46 LDB: =============== DONE WITH MIGRATION ================ 6313.46 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6313.81 LDB: Largest compute 3195 load 0.038244 is 12.7% of average load 0.300142 LDB: Average compute 0.010228 is 3.4% of average load 0.300142 LDB: TIME 6313.81 LOAD: AVG 0.300142 MAX 0.340067 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6313.81 LOAD: AVG 0.300142 MAX 0.340067 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6313.81 LOAD: AVG 0.300142 MAX 0.316649 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6313.82 LDB: =============== DONE WITH MIGRATION ================ 6313.82 Info: useSync: 1 useProxySync: 0 PRESSURE: 43214500 -8.2149 -86.0306 137.506 -86.0306 -195.523 -434.479 137.506 -434.479 -626.066 GPRESSURE: 43214500 25.442 -183.446 73.2915 -99.108 -120.358 -416.029 98.4694 -376.531 -606.739 PRESSAVG: 43214500 42.231 -0.90062 -11.5364 -0.90062 -18.7338 -26.2767 -11.5364 -26.2767 39.164 GPRESSAVG: 43214500 44.1548 1.50723 -11.1055 -2.43031 -18.2483 -29.9638 -10.5056 -24.1256 40.4256 TIMING: 43214500 CPU: 6313.2, 0.0085234/step Wall: 6313.2, 0.0085234/step, 16.0654 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43214500 1916.4041 10174.1202 6899.4590 83.5125 -67745.1150 -424.7489 0.0000 0.0000 21902.1464 -27194.2217 309.5581 -49096.3681 -27022.4923 310.7785 -276.6014 -233.8848 312827.7609 20.8871 22.1107 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 -292.004 -262.695 -178.653 -262.695 185.68 -260.928 -178.653 -260.928 494.411 GPRESSURE: 43215000 -136.913 -191.433 -244.726 -118.769 90.6216 -275.35 -132.442 -209.032 500.489 PRESSAVG: 43215000 26.3365 -33.2562 28.6296 -33.2562 -3.4793 -10.8927 28.6296 -10.8927 -29.6809 GPRESSAVG: 43215000 25.936 -32.8825 28.9893 -34.8969 -4.44237 -9.15115 30.1875 -11.9701 -28.6728 TIMING: 43215000 CPU: 6317.47, 0.00853586/step Wall: 6317.47, 0.00853586/step, 16.0877 hours remaining, 3838.585938 MB of memory 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 1876.6845 10419.8755 6855.5870 85.3989 -67844.6334 -533.1221 0.0000 0.0000 21859.7998 -27280.4099 308.9596 -49140.2097 -27105.6754 309.4538 129.3623 151.3994 311658.4978 -2.2746 -2.3930 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43215000 PRESSURE: 43215500 136.341 21.2401 -159.39 21.2401 -125.228 -44.0629 -159.39 -44.0629 86.7153 GPRESSURE: 43215500 194.987 -32.2094 -136.537 -18.163 -128.314 -83.104 32.3451 -17.1042 55.6622 PRESSAVG: 43215500 -28.8994 17.7582 -34.6622 17.7582 43.0617 -35.2619 -34.6622 -35.2619 -33.6193 GPRESSAVG: 43215500 -29.9202 18.5039 -34.7841 15.5829 43.6851 -36.277 -31.7258 -35.9699 -34.5111 TIMING: 43215500 CPU: 6321.71, 0.00847978/step Wall: 6321.71, 0.00847978/step, 15.9809 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43215500 1845.9086 10341.6804 6836.5021 99.0760 -67922.1221 -506.1742 0.0000 0.0000 21833.9532 -27471.1760 308.5943 -49305.1292 -27300.5585 309.5336 32.6093 40.7782 312568.1630 -6.4856 -6.9154 LDB: ============= START OF LOAD BALANCING ============== 6327.09 LDB: ============== END OF LOAD BALANCING =============== 6327.09 LDB: =============== DONE WITH MIGRATION ================ 6327.09 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6327.44 LDB: Largest compute 3002 load 0.041440 is 13.8% of average load 0.301328 LDB: Average compute 0.010290 is 3.4% of average load 0.301328 LDB: TIME 6327.44 LOAD: AVG 0.301328 MAX 0.327177 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6327.44 LOAD: AVG 0.301328 MAX 0.327177 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6327.45 LOAD: AVG 0.301328 MAX 0.317864 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6327.45 LDB: =============== DONE WITH MIGRATION ================ 6327.45 Info: useSync: 1 useProxySync: 0 PRESSURE: 43216000 -477.821 -414.756 -3.94843 -414.756 -150.774 -104.988 -3.94843 -104.988 393.904 GPRESSURE: 43216000 -237.581 -406.663 1.70474 -280.078 -231.862 -270.722 -149.761 -150.374 324.398 PRESSAVG: 43216000 57.1537 -50.711 55.2131 -50.711 33.5125 -10.1541 55.2131 -10.1541 11.6221 GPRESSAVG: 43216000 58.1881 -50.6024 55.3208 -48.876 31.4266 -11.1103 54.5058 -10.3004 11.5352 TIMING: 43216000 CPU: 6325.99, 0.00857445/step Wall: 6325.99, 0.00857446/step, 16.1581 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43216000 1840.1841 10374.6121 6865.4497 85.7901 -67764.9912 -747.4362 0.0000 0.0000 21828.0921 -27518.2993 308.5114 -49346.3914 -27350.0550 308.2972 -78.2305 -48.3481 310157.4810 34.0961 33.7166 PRESSURE: 43216500 83.2883 60.0966 -66.7692 60.0966 -379.583 170.509 -66.7692 170.509 -146.26 GPRESSURE: 43216500 167.415 -5.70341 78.299 -75.4983 -373.339 59.5544 -65.1764 -138.653 -102.691 PRESSAVG: 43216500 31.572 -40.0295 -44.7018 -40.0295 -98.3339 -23.6433 -44.7018 -23.6433 -20.1228 GPRESSAVG: 43216500 30.8759 -39.8536 -44.6803 -39.8672 -97.3604 -22.23 -45.1183 -22.3572 -19.7015 TIMING: 43216500 CPU: 6330.24, 0.00849513/step Wall: 6330.24, 0.00849513/step, 16.0074 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43216500 1909.9306 10396.0904 6820.7013 89.3483 -67930.0061 -505.5919 0.0000 0.0000 21833.0782 -27386.4491 308.5819 -49219.5274 -27216.2479 308.1948 -147.5185 -102.8717 310671.2704 -28.9616 -28.7287 PRESSURE: 43217000 -65.5476 284.487 -225.976 284.487 385.24 -292.026 -225.976 -292.026 87.9195 GPRESSURE: 43217000 -24.4581 218.89 -181.512 347.27 337.68 -307.741 -305.434 -199.077 111.565 PRESSAVG: 43217000 4.75649 -21.5862 -64.1264 -21.5862 -10.1191 -29.4562 -64.1264 -29.4562 -34.3988 GPRESSAVG: 43217000 4.50113 -20.3099 -65.1898 -22.7052 -10.0217 -31.5317 -63.7711 -29.6125 -36.268 TIMING: 43217000 CPU: 6334.51, 0.0085459/step Wall: 6334.51, 0.0085459/step, 16.1019 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43217000 1860.9623 10361.7611 6916.3871 94.2783 -67872.5675 -470.9716 0.0000 0.0000 21995.7443 -27114.4061 310.8810 -49110.1504 -26939.2164 310.8094 135.8706 141.5957 310522.6666 -13.2538 -13.9295 PRESSURE: 43217500 -241.792 38.1071 54.0909 38.1071 -386.098 -19.6487 54.0909 -19.6487 -234.451 GPRESSURE: 43217500 -257.928 74.845 54.3045 -24.5843 -249.859 -87.4064 167.796 92.1135 -349.151 PRESSAVG: 43217500 1.2136 -52.0128 -6.60066 -52.0128 -2.87712 20.5102 -6.60066 20.5102 -17.4627 GPRESSAVG: 43217500 0.0216701 -54.5062 -8.15166 -54.2339 -2.96937 19.6994 -6.08572 18.3914 -17.1481 TIMING: 43217500 CPU: 6338.77, 0.00851608/step Wall: 6338.77, 0.00851608/step, 16.0445 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43217500 1892.9724 10427.3736 6846.0503 86.4578 -67635.9890 -708.7166 0.0000 0.0000 21871.0741 -27220.7774 309.1189 -49091.8515 -27052.5512 310.8734 -287.4470 -285.6460 311523.1553 -6.3754 -6.6986 LDB: ============= START OF LOAD BALANCING ============== 6340.74 LDB: ============== END OF LOAD BALANCING =============== 6340.74 LDB: =============== DONE WITH MIGRATION ================ 6340.75 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6341.09 LDB: Largest compute 1378 load 0.039081 is 12.9% of average load 0.301998 LDB: Average compute 0.010256 is 3.4% of average load 0.301998 LDB: TIME 6341.09 LOAD: AVG 0.301998 MAX 0.329496 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6341.09 LOAD: AVG 0.301998 MAX 0.329496 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6341.1 LOAD: AVG 0.301998 MAX 0.318364 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6341.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6341.1 PRESSURE: 43218000 366.981 60.8697 -6.47102 60.8697 -133.366 140.733 -6.47102 140.733 30.1384 GPRESSURE: 43218000 243.32 105.633 -13.6356 55.442 37.3668 159.072 -222.055 185.089 26.0125 PRESSAVG: 43218000 1.48827 -27.2414 -24.3576 -27.2414 -8.09318 -11.8926 -24.3576 -11.8926 30.3809 GPRESSAVG: 43218000 2.00864 -29.3514 -22.7696 -26.4166 -7.31865 -12.6683 -25.4333 -14.237 28.0827 TIMING: 43218000 CPU: 6343.05, 0.00855557/step Wall: 6343.05, 0.00855557/step, 16.1177 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43218000 1845.7921 10237.9163 6885.1543 94.6407 -67739.8347 -625.1210 0.0000 0.0000 22060.6614 -27240.7909 311.7985 -49301.4523 -27069.4666 310.6623 87.9176 102.2330 310914.6971 7.9253 7.5909 PRESSURE: 43218500 -240.475 -506.187 -404.511 -506.187 -460.772 241.37 -404.511 241.37 -550.62 GPRESSURE: 43218500 -259.074 -359.18 -377.088 -367.423 -506.583 108.289 -538.988 393.694 -448.642 PRESSAVG: 43218500 35.2336 -69.9389 -10.4273 -69.9389 -32.9482 8.96646 -10.4273 8.96646 -22.5491 GPRESSAVG: 43218500 34.6167 -69.5594 -10.5222 -70.4449 -31.9548 7.30733 -11.904 12.2128 -21.9575 TIMING: 43218500 CPU: 6347.32, 0.00854797/step Wall: 6347.32, 0.00854797/step, 16.1022 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43218500 1873.4087 10307.6873 6870.0735 88.8848 -67798.6962 -655.0084 0.0000 0.0000 21961.4889 -27352.1614 310.3968 -49313.6503 -27191.2334 310.8272 -417.2891 -404.7661 310239.7478 -6.7546 -6.4319 PRESSURE: 43219000 258.923 -160.523 -337.271 -160.523 -100.35 315.118 -337.271 315.118 -180.455 GPRESSURE: 43219000 103.734 -60.7682 -379.284 43.633 49.8212 140.861 -269.769 472.848 -76.1933 PRESSAVG: 43219000 -17.9504 -14.344 -13.1262 -14.344 30.7812 29.5865 -13.1262 29.5865 -5.37694 GPRESSAVG: 43219000 -16.3185 -16.0887 -11.9107 -12.9965 30.9038 30.0992 -12.8696 28.6482 -5.88727 TIMING: 43219000 CPU: 6351.61, 0.00856497/step Wall: 6351.61, 0.00856497/step, 16.1331 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43219000 1832.8436 10223.9686 6861.9703 76.0091 -67775.1048 -714.5059 0.0000 0.0000 21940.0935 -27554.7256 310.0944 -49494.8190 -27376.3067 309.4300 -7.2941 25.7873 308887.5685 2.4846 2.8993 LDB: ============= START OF LOAD BALANCING ============== 6354.44 LDB: ============== END OF LOAD BALANCING =============== 6354.44 LDB: =============== DONE WITH MIGRATION ================ 6354.44 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6354.78 LDB: Largest compute 1414 load 0.038756 is 12.9% of average load 0.300914 LDB: Average compute 0.010295 is 3.4% of average load 0.300914 LDB: TIME 6354.78 LOAD: AVG 0.300914 MAX 0.331133 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6354.79 LOAD: AVG 0.300914 MAX 0.331133 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6354.79 LOAD: AVG 0.300914 MAX 0.317324 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6354.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6354.8 PRESSURE: 43219500 440.878 -143.883 376.656 -143.883 -167.907 -302.076 376.656 -302.076 -89.5918 GPRESSURE: 43219500 376.285 -194.67 485.987 -187.501 -27.6262 -259.117 187.934 -145.457 -108.908 PRESSAVG: 43219500 33.0497 -5.15213 28.4097 -5.15213 31.1465 56.4467 28.4097 56.4467 0.371247 GPRESSAVG: 43219500 33.2542 -5.10837 29.4625 -4.4863 31.1157 55.435 28.3961 54.2405 -0.495184 TIMING: 43219500 CPU: 6355.94, 0.00866004/step Wall: 6355.94, 0.00866004/step, 16.3109 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43219500 1794.2333 10288.7200 6888.5478 89.9664 -67881.9218 -603.7635 0.0000 0.0000 21812.9391 -27611.2788 308.2973 -49424.2179 -27440.8431 309.1847 61.1266 79.9168 309263.2818 21.5225 21.2916 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 -324.413 -158.166 150.974 -158.166 -273.77 129.73 150.974 129.73 120.951 GPRESSURE: 43220000 -180.781 -194.73 22.5288 -166.162 -208.881 261.53 141.734 69.7655 -13.4141 PRESSAVG: 43220000 -10.1626 -73.2903 -13.6152 -73.2903 3.38731 -31.6158 -13.6152 -31.6158 21.5317 GPRESSAVG: 43220000 -11.1347 -72.8045 -12.4728 -72.2029 4.36329 -29.3842 -9.68105 -32.118 19.6724 TIMING: 43220000 CPU: 6360.24, 0.00860515/step Wall: 6360.24, 0.00860516/step, 16.2064 hours remaining, 3838.585938 MB of memory 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 1854.5283 10369.5416 6854.5858 94.8049 -68008.6528 -485.5640 0.0000 0.0000 22064.6724 -27256.0838 311.8552 -49320.7561 -27087.7342 310.6541 -159.0773 -134.3587 310514.3819 4.9188 4.3004 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43220000 PRESSURE: 43220500 111.092 62.3379 -54.8294 62.3379 72.3974 -131.33 -54.8294 -131.33 -2.11978 GPRESSURE: 43220500 88.3227 82.0676 -131.458 -16.7872 39.0461 19.3239 -70.7637 227.258 154.281 PRESSAVG: 43220500 -24.1487 -30.2235 28.5909 -30.2235 31.858 15.7904 28.5909 15.7904 26.7895 GPRESSAVG: 43220500 -22.5179 -30.1013 28.1114 -31.6103 31.0707 14.4967 26.6408 15.9355 27.6388 TIMING: 43220500 CPU: 6364.54, 0.00859759/step Wall: 6364.54, 0.00859759/step, 16.1909 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43220500 1823.7641 10351.2170 6918.9885 72.6426 -67942.3429 -499.8924 0.0000 0.0000 22067.8793 -27207.7437 311.9005 -49275.6230 -27034.5391 310.2079 60.4566 93.8834 311945.8177 11.4996 12.0639 LDB: ============= START OF LOAD BALANCING ============== 6368.23 LDB: ============== END OF LOAD BALANCING =============== 6368.23 LDB: =============== DONE WITH MIGRATION ================ 6368.23 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6368.58 LDB: Largest compute 2961 load 0.039899 is 13.2% of average load 0.302360 LDB: Average compute 0.010282 is 3.4% of average load 0.302360 LDB: TIME 6368.58 LOAD: AVG 0.30236 MAX 0.331282 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6368.58 LOAD: AVG 0.30236 MAX 0.331282 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6368.59 LOAD: AVG 0.30236 MAX 0.31887 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6368.59 LDB: =============== DONE WITH MIGRATION ================ 6368.59 Info: useSync: 1 useProxySync: 0 PRESSURE: 43221000 316.042 58.9151 -89.1634 58.9151 123.871 -151.885 -89.1634 -151.885 463.066 GPRESSURE: 43221000 551.829 42.3541 -84.7837 97.2331 89.8381 -193.766 -106.105 -166.828 325.142 PRESSAVG: 43221000 52.9144 -27.7029 -89.1673 -27.7029 -41.167 13.6027 -89.1673 13.6027 -9.7483 GPRESSAVG: 43221000 51.3849 -27.1218 -90.1332 -27.235 -41.1489 14.4756 -87.1125 13.457 -10.2223 TIMING: 43221000 CPU: 6368.84, 0.00859978/step Wall: 6368.84, 0.00859977/step, 16.1939 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43221000 1863.7177 10453.8867 6954.7387 87.7857 -67628.0606 -651.3937 0.0000 0.0000 21891.4348 -27027.8907 309.4067 -48919.3255 -26854.5949 311.2847 300.9930 322.2695 310576.7473 0.6664 0.0046 PRESSURE: 43221500 40.0408 1.51066 -169.629 1.51066 -59.3815 566.741 -169.629 566.741 -96.4492 GPRESSURE: 43221500 29.4049 51.2121 133.982 238.927 -121.408 376.92 -199.395 361.041 23.6147 PRESSAVG: 43221500 77.9352 -37.5598 35.3362 -37.5598 -66.4892 53.3838 35.3362 53.3838 -16.2351 GPRESSAVG: 43221500 78.99 -36.1296 36.3087 -38.2192 -67.7305 53.4904 33.4146 54.5772 -16.468 TIMING: 43221500 CPU: 6373.1, 0.00851596/step Wall: 6373.1, 0.00851597/step, 16.0349 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43221500 1860.1354 10525.3124 6933.0079 100.2565 -67656.5681 -580.4309 0.0000 0.0000 21948.9247 -26869.3620 310.2193 -48818.2867 -26701.1087 311.8989 -38.5966 -22.7961 312548.6471 -1.5964 -1.7362 PRESSURE: 43222000 60.8104 -384.115 -50.8399 -384.115 22.3346 -277.369 -50.8399 -277.369 115.268 GPRESSURE: 43222000 239.617 -270.054 128.556 -570.966 -22.251 -300.746 -191.54 -24.9359 40.6556 PRESSAVG: 43222000 22.0581 -28.9293 57.7182 -28.9293 70.6795 69.0012 57.7182 69.0012 32.3503 GPRESSAVG: 43222000 21.3391 -28.8214 58.9779 -27.9144 68.7179 68.1733 57.3413 68.3243 33.9212 TIMING: 43222000 CPU: 6377.35, 0.00850579/step Wall: 6377.35, 0.00850579/step, 16.0145 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43222000 1869.7960 10333.7698 6851.5902 80.3792 -67538.1168 -698.4234 0.0000 0.0000 22196.5823 -26904.4227 313.7196 -49101.0050 -26724.4875 312.6327 66.1378 86.0072 310769.4955 41.6960 41.3260 LDB: ============= START OF LOAD BALANCING ============== 6381.87 LDB: ============== END OF LOAD BALANCING =============== 6381.87 LDB: =============== DONE WITH MIGRATION ================ 6381.88 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6382.22 LDB: Largest compute 154 load 0.040305 is 13.4% of average load 0.300756 LDB: Average compute 0.010250 is 3.4% of average load 0.300756 LDB: TIME 6382.22 LOAD: AVG 0.300756 MAX 0.324676 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6382.22 LOAD: AVG 0.300756 MAX 0.324676 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6382.22 LOAD: AVG 0.300756 MAX 0.31669 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6382.23 LDB: =============== DONE WITH MIGRATION ================ 6382.23 Info: useSync: 1 useProxySync: 0 PRESSURE: 43222500 -200.299 -123.164 -181.973 -123.164 -128.883 212.905 -181.973 212.905 82.1375 GPRESSURE: 43222500 -117.087 -185.097 -213.341 -94.5412 -235.729 254.297 -28.031 50.1473 129.599 PRESSAVG: 43222500 49.2147 6.9293 24.7465 6.9293 -55.7124 18.0431 24.7465 18.0431 20.8881 GPRESSAVG: 43222500 48.7261 6.07762 22.2342 7.10323 -54.7929 16.9909 25.4875 17.098 19.9801 TIMING: 43222500 CPU: 6381.62, 0.00853482/step Wall: 6381.62, 0.00853482/step, 16.068 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43222500 1795.5745 10292.1265 6841.3812 98.8007 -67769.4971 -578.1463 0.0000 0.0000 21823.2825 -27496.4780 308.4435 -49319.7606 -27322.3601 310.1254 -82.3480 -74.4057 310325.1716 4.7968 4.6377 PRESSURE: 43223000 74.0597 129.713 -127.493 129.713 -551.613 -94.8498 -127.493 -94.8498 -321.686 GPRESSURE: 43223000 18.0601 81.9044 -218.275 308.202 -634.248 51.7939 -1.84901 -145.916 -138.215 PRESSAVG: 43223000 72.9263 -8.93892 8.4889 -8.93892 -42.1562 -69.8295 8.4889 -69.8295 -11.8907 GPRESSAVG: 43223000 71.425 -9.76751 10.4235 -10.0914 -43.0684 -68.3406 10.3395 -66.1512 -12.6629 TIMING: 43223000 CPU: 6385.89, 0.0085559/step Wall: 6385.89, 0.0085559/step, 16.1065 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43223000 1891.2343 10293.5922 6790.1744 90.0138 -67824.2502 -803.6100 0.0000 0.0000 22161.1540 -27401.6916 313.2188 -49562.8455 -27228.0025 309.1881 -266.4132 -251.4677 309791.0309 6.2931 5.2312 PRESSURE: 43223500 -79.5682 313.003 273.752 313.003 -538.814 -390.546 273.752 -390.546 49.1393 GPRESSURE: 43223500 -194.653 281.132 135.776 321.434 -441.605 -219.239 177.859 -324.328 52.0795 PRESSAVG: 43223500 20.9767 -6.03594 -19.2884 -6.03594 26.8145 17.2956 -19.2884 17.2956 -23.1083 GPRESSAVG: 43223500 22.0206 -7.36286 -20.2893 -2.86913 26.0453 18.8106 -17.9306 16.204 -22.8514 TIMING: 43223500 CPU: 6390.19, 0.00859046/step Wall: 6390.19, 0.00859046/step, 16.1703 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43223500 1912.5754 10366.5113 6819.7581 83.7154 -68041.3530 -643.5548 0.0000 0.0000 22001.0668 -27501.2809 310.9562 -49502.3477 -27332.7916 309.0506 -189.7476 -194.7264 309377.1488 8.2276 8.4048 LDB: ============= START OF LOAD BALANCING ============== 6395.59 LDB: ============== END OF LOAD BALANCING =============== 6395.59 LDB: =============== DONE WITH MIGRATION ================ 6395.59 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6395.93 LDB: Largest compute 3235 load 0.039361 is 13.0% of average load 0.301693 LDB: Average compute 0.010262 is 3.4% of average load 0.301693 LDB: TIME 6395.93 LOAD: AVG 0.301693 MAX 0.327951 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6395.93 LOAD: AVG 0.301693 MAX 0.327951 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6395.94 LOAD: AVG 0.301693 MAX 0.317959 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6395.94 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6395.94 PRESSURE: 43224000 101.628 127.515 -192.912 127.515 -342.922 -7.62411 -192.912 -7.62411 31.844 GPRESSURE: 43224000 178.672 -4.18463 -221.68 62.7523 -273.273 140.608 -130.812 19.1975 -48.3664 PRESSAVG: 43224000 -25.6806 -22.8549 20.611 -22.8549 6.79245 -2.63007 20.611 -2.63007 10.5877 GPRESSAVG: 43224000 -25.0433 -23.4372 18.3732 -24.7116 4.02649 -1.0193 22.1161 -3.08069 11.3389 TIMING: 43224000 CPU: 6394.49, 0.0085931/step Wall: 6394.49, 0.00859309/step, 16.1741 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43224000 1849.7824 10444.5900 6854.3446 79.9853 -67776.9827 -759.4590 0.0000 0.0000 21943.7912 -27363.9483 310.1467 -49307.7395 -27198.5408 310.2667 -69.8167 -47.6556 310580.3501 -2.7668 -3.2260 PRESSURE: 43224500 -640.568 383.158 -143.3 383.158 -258.777 -61.6075 -143.3 -61.6075 9.85994 GPRESSURE: 43224500 -584.378 293.97 -308.939 362.025 -422.509 -3.27914 -183.666 -164.121 160.987 PRESSAVG: 43224500 12.4252 -59.5906 -15.2043 -59.5906 -13.8294 -72.6438 -15.2043 -72.6438 2.26956 GPRESSAVG: 43224500 12.7829 -60.0754 -13.804 -60.322 -12.2199 -71.365 -15.3553 -73.813 2.13289 TIMING: 43224500 CPU: 6398.76, 0.0085442/step Wall: 6398.76, 0.00854421/step, 16.0809 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43224500 1883.5116 10312.9392 6921.5256 85.3239 -67744.2100 -727.2589 0.0000 0.0000 22145.1070 -27123.0616 312.9920 -49268.1686 -26950.8570 310.6488 -296.4950 -281.9667 311257.8780 0.2884 0.8986 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 -700.645 -82.4815 -113.005 -82.4815 -171.142 -408.5 -113.005 -408.5 195.717 GPRESSURE: 43225000 -637.238 -141.939 -98.1361 -1.08316 -257.634 -486.842 181.133 -206.132 221.855 PRESSAVG: 43225000 -86.1997 -47.9706 2.74084 -47.9706 60.0742 -90.0731 2.74084 -90.0731 -10.5509 GPRESSAVG: 43225000 -84.6182 -46.1647 4.05905 -49.0417 58.327 -90.3513 0.445389 -90.8563 -11.5399 TIMING: 43225000 CPU: 6403.04, 0.00856229/step Wall: 6403.04, 0.00856229/step, 16.1138 hours remaining, 3838.585938 MB of memory 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 1881.9999 10325.6305 6901.8453 82.5614 -67760.6705 -600.9850 0.0000 0.0000 21907.1310 -27262.4873 309.6286 -49169.6183 -27102.6680 311.0247 -225.3567 -224.3390 309616.8781 -12.2255 -12.6104 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43225000 PRESSURE: 43225500 -212.406 -298.748 244.046 -298.748 -205.722 -114.093 244.046 -114.093 -391.663 GPRESSURE: 43225500 -322.019 -325.522 282.235 -236.079 -129.341 -89.4882 307.493 -211.86 -296.02 PRESSAVG: 43225500 -12.5706 -24.9546 -49.8664 -24.9546 0.246366 -52.8049 -49.8664 -52.8049 22.3888 GPRESSAVG: 43225500 -12.8201 -23.1928 -50.6794 -23.8437 0.82902 -52.4268 -48.0462 -55.0284 23.2007 TIMING: 43225500 CPU: 6407.31, 0.00854518/step Wall: 6407.31, 0.00854518/step, 16.0804 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43225500 1890.9804 10356.5187 6846.0890 90.6761 -67901.4123 -564.5578 0.0000 0.0000 22112.1388 -27169.5673 312.5261 -49281.7060 -26995.6797 310.9810 -269.9303 -249.1266 310501.7443 3.3549 3.7365 LDB: ============= START OF LOAD BALANCING ============== 6409.28 LDB: ============== END OF LOAD BALANCING =============== 6409.28 LDB: =============== DONE WITH MIGRATION ================ 6409.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6409.63 LDB: Largest compute 121 load 0.045010 is 14.9% of average load 0.301089 LDB: Average compute 0.010276 is 3.4% of average load 0.301089 LDB: TIME 6409.63 LOAD: AVG 0.301089 MAX 0.327529 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6409.63 LOAD: AVG 0.301089 MAX 0.327529 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6409.64 LOAD: AVG 0.301089 MAX 0.317619 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6409.64 LDB: =============== DONE WITH MIGRATION ================ 6409.64 Info: useSync: 1 useProxySync: 0 PRESSURE: 43226000 302.645 154.364 165.131 154.364 -34.3214 -233.697 165.131 -233.697 -77.4841 GPRESSURE: 43226000 429.97 -126.505 158.443 248.474 -26.0604 -97.6309 212.256 -277.486 -142.61 PRESSAVG: 43226000 -8.34324 -6.98987 -7.9465 -6.98987 28.5029 -68.5596 -7.9465 -68.5596 13.0465 GPRESSAVG: 43226000 -9.13808 -7.84488 -8.81397 -6.36281 30.8952 -67.1096 -7.11177 -68.6818 13.2503 TIMING: 43226000 CPU: 6411.6, 0.00857134/step Wall: 6411.6, 0.00857134/step, 16.1284 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43226000 1782.3676 10264.7019 6857.1335 83.5766 -67893.4126 -514.8680 0.0000 0.0000 21988.1016 -27432.3993 310.7730 -49420.5009 -27256.6091 310.4290 63.6131 87.0999 310117.1905 11.0687 11.6691 PRESSURE: 43226500 94.4134 -101.8 -89.2624 -101.8 -433.742 156.6 -89.2624 156.6 68.0306 GPRESSURE: 43226500 113.41 -112.24 5.3293 -152.947 -327.942 17.3912 -105.678 92.1647 17.9288 PRESSAVG: 43226500 5.04011 -2.15322 -2.87064 -2.15322 -8.56518 -19.3655 -2.87064 -19.3655 -4.71791 GPRESSAVG: 43226500 5.22824 -3.18674 -0.814561 -4.54596 -8.39744 -19.3337 -2.7057 -18.8164 -6.72389 TIMING: 43226500 CPU: 6415.87, 0.00855201/step Wall: 6415.87, 0.00855201/step, 16.0908 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43226500 1842.0126 10362.9803 6808.1575 86.2058 -68197.4020 -420.1058 0.0000 0.0000 21802.8792 -27715.2724 308.1551 -49518.1516 -27544.2533 308.8920 -90.4326 -65.5342 310550.2005 -2.7477 -3.2977 PRESSURE: 43227000 60.1824 41.114 -52.3931 41.114 -323.747 267.889 -52.3931 267.889 -664.363 GPRESSURE: 43227000 11.0233 -65.9978 34.936 124.646 -255.912 369.313 0.336924 -21.8503 -632.865 PRESSAVG: 43227000 -45.701 -70.3072 -32.9473 -70.3072 -26.9556 27.7131 -32.9473 27.7131 0.440758 GPRESSAVG: 43227000 -45.4092 -69.016 -34.3245 -67.1674 -27.2527 27.66 -34.75 27.4819 0.628324 TIMING: 43227000 CPU: 6420.19, 0.00862243/step Wall: 6420.19, 0.00862244/step, 16.2222 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43227000 1853.2337 10335.6691 6848.0253 83.1684 -68065.7944 -567.0275 0.0000 0.0000 21801.8053 -27710.9201 308.1399 -49512.7255 -27540.0405 308.2077 -309.3092 -292.5846 312044.5684 -24.0720 -24.0112 LDB: ============= START OF LOAD BALANCING ============== 6423.03 LDB: ============== END OF LOAD BALANCING =============== 6423.03 LDB: =============== DONE WITH MIGRATION ================ 6423.03 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6423.38 LDB: Largest compute 130 load 0.039957 is 13.3% of average load 0.299983 LDB: Average compute 0.010244 is 3.4% of average load 0.299983 LDB: TIME 6423.38 LOAD: AVG 0.299983 MAX 0.342393 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6423.39 LOAD: AVG 0.299983 MAX 0.342393 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6423.39 LOAD: AVG 0.299983 MAX 0.316437 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6423.39 LDB: =============== DONE WITH MIGRATION ================ 6423.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43227500 -297.803 -236.748 202.452 -236.748 405.919 -77.9921 202.452 -77.9921 -105.261 GPRESSURE: 43227500 -32.7507 -103.917 152.164 -308.209 346.881 30.1246 299.333 -70.9134 -161.099 PRESSAVG: 43227500 59.1654 -53.5337 18.4017 -53.5337 -3.27441 15.7138 18.4017 15.7138 9.61811 GPRESSAVG: 43227500 58.6462 -55.2894 17.3132 -53.9788 -2.42902 15.4178 19.5461 15.5996 9.77441 TIMING: 43227500 CPU: 6424.53, 0.00869651/step Wall: 6424.53, 0.00869651/step, 16.3603 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43227500 1862.8801 10264.6098 6872.3669 83.4171 -67966.6433 -501.3775 0.0000 0.0000 21921.2522 -27463.4948 309.8281 -49384.7470 -27290.8221 308.9510 0.9517 51.0104 310995.5008 21.8364 21.9972 PRESSURE: 43228000 -607.194 37.0923 52.1965 37.0923 997.036 102.852 52.1965 102.852 298.072 GPRESSURE: 43228000 -390.36 -206.376 197.572 -2.01653 806.558 121.33 -60.2734 265.35 332.272 PRESSAVG: 43228000 10.4948 -39.8311 -28.0581 -39.8311 28.7572 -41.7855 -28.0581 -41.7855 -15.5397 GPRESSAVG: 43228000 12.0393 -40.0762 -29.0843 -40.1265 27.7402 -42.5534 -28.0912 -39.564 -14.2169 TIMING: 43228000 CPU: 6428.81, 0.0085618/step Wall: 6428.81, 0.0085618/step, 16.1057 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43228000 1888.7302 10421.3193 6902.4620 84.1417 -67946.2547 -560.0211 0.0000 0.0000 21939.8144 -27269.8082 310.0905 -49209.6226 -27098.9926 309.7985 229.3046 249.4901 310435.5615 7.9041 8.5209 PRESSURE: 43228500 440.983 -160.116 152.235 -160.116 152.441 -300.052 152.235 -300.052 -498.741 GPRESSURE: 43228500 592.959 -104.019 187.835 -93.663 9.09122 -308.032 541.951 -225.733 -471.417 PRESSAVG: 43228500 -1.56493 19.455 -16.2298 19.455 23.8634 50.2939 -16.2298 50.2939 35.6213 GPRESSAVG: 43228500 -2.97955 21.0584 -16.113 20.0993 24.9861 50.6399 -16.1311 50.5218 33.5921 TIMING: 43228500 CPU: 6433.11, 0.0085864/step Wall: 6433.11, 0.0085864/step, 16.1508 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43228500 1853.0919 10342.3506 6904.5991 73.6724 -67772.7959 -676.6694 0.0000 0.0000 22146.0522 -27129.6991 313.0054 -49275.7513 -26954.7280 311.6607 31.5612 43.5444 310868.9768 19.3066 18.5329 LDB: ============= START OF LOAD BALANCING ============== 6436.79 LDB: ============== END OF LOAD BALANCING =============== 6436.79 LDB: =============== DONE WITH MIGRATION ================ 6436.79 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6437.13 LDB: Largest compute 130 load 0.040943 is 13.6% of average load 0.300728 LDB: Average compute 0.010245 is 3.4% of average load 0.300728 LDB: TIME 6437.14 LOAD: AVG 0.300728 MAX 0.330844 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6437.14 LOAD: AVG 0.300728 MAX 0.330844 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6437.14 LOAD: AVG 0.300728 MAX 0.316538 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6437.14 LDB: =============== DONE WITH MIGRATION ================ 6437.14 Info: useSync: 1 useProxySync: 0 PRESSURE: 43229000 -317.702 256.812 -408.624 256.812 -565.708 144.141 -408.624 144.141 -416.88 GPRESSURE: 43229000 -132.169 147.427 -286.971 6.92355 -608.788 122.499 -226.206 54.5139 -435.4 PRESSAVG: 43229000 -3.52608 56.8669 -43.7251 56.8669 28.495 15.2401 -43.7251 15.2401 0.530305 GPRESSAVG: 43229000 -4.2862 55.5596 -43.7808 55.4801 26.5664 15.3365 -41.5391 13.0003 2.2503 TIMING: 43229000 CPU: 6437.39, 0.00857354/step Wall: 6437.39, 0.00857354/step, 16.1254 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43229000 1900.9166 10327.1212 6901.5453 75.2068 -67778.4698 -770.6681 0.0000 0.0000 21901.8718 -27442.4763 309.5542 -49344.3482 -27266.5553 310.5521 -433.4300 -392.1186 310880.4781 8.4997 8.1768 PRESSURE: 43229500 516.861 -24.3341 -187.485 -24.3341 85.7105 83.7425 -187.485 83.7425 -218.201 GPRESSURE: 43229500 463.767 -33.4628 -162.431 220.735 -24.2056 191.808 -78.9878 25.4757 -44.7085 PRESSAVG: 43229500 -20.6688 51.1902 -55.0682 51.1902 -32.7298 1.68489 -55.0682 1.68489 14.0046 GPRESSAVG: 43229500 -19.5761 51.1166 -56.0623 51.6773 -31.6984 2.42402 -55.5328 1.18574 13.4042 TIMING: 43229500 CPU: 6441.62, 0.00846047/step Wall: 6441.62, 0.00846047/step, 15.9116 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43229500 1837.8733 10254.8669 6882.6977 77.3491 -68009.8589 -519.5391 0.0000 0.0000 22006.1822 -27470.4288 311.0285 -49476.6110 -27293.4172 309.6852 128.1236 131.6177 310702.5165 -13.1313 -12.6235 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 -167.729 15.8211 509.991 15.8211 138.827 -136.454 509.991 -136.454 109.42 GPRESSURE: 43230000 -53.8962 64.805 528.793 203.878 48.1643 -111.621 284.982 -124.995 71.8374 PRESSAVG: 43230000 0.238255 22.9294 7.5351 22.9294 -20.3995 -13.1845 7.5351 -13.1845 26.3733 GPRESSAVG: 43230000 -1.01166 24.5607 7.27043 23.1196 -20.6201 -11.9982 7.04149 -14.1488 26.4304 TIMING: 43230000 CPU: 6445.91, 0.00856719/step Wall: 6445.91, 0.00856719/step, 16.1111 hours remaining, 3838.585938 MB of memory 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 1881.2695 10388.1197 6906.0903 91.2343 -67792.7487 -599.5099 0.0000 0.0000 21828.0543 -27297.4906 308.5109 -49125.5449 -27129.2864 309.0348 26.8394 22.0351 311679.5049 2.0707 1.5995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43230000 LDB: ============= START OF LOAD BALANCING ============== 6450.46 LDB: ============== END OF LOAD BALANCING =============== 6450.46 LDB: =============== DONE WITH MIGRATION ================ 6450.46 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6450.8 LDB: Largest compute 3088 load 0.040370 is 13.5% of average load 0.299992 LDB: Average compute 0.010256 is 3.4% of average load 0.299992 LDB: TIME 6450.8 LOAD: AVG 0.299992 MAX 0.328979 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6450.81 LOAD: AVG 0.299992 MAX 0.328979 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6450.81 LOAD: AVG 0.299992 MAX 0.316041 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6450.81 LDB: =============== DONE WITH MIGRATION ================ 6450.81 Info: useSync: 1 useProxySync: 0 PRESSURE: 43230500 73.1012 -37.1423 -18.7904 -37.1423 227.112 -363.283 -18.7904 -363.283 19.811 GPRESSURE: 43230500 144.4 -41.8114 49.5701 -29.7514 377.339 -218.436 -336.331 -170.749 -85.932 PRESSAVG: 43230500 25.8122 -15.5239 -62.6027 -15.5239 -64.4454 -31.0882 -62.6027 -31.0882 -8.35242 GPRESSAVG: 43230500 22.6757 -13.0604 -62.38 -15.6405 -65.9185 -30.0607 -62.4798 -32.065 -7.40401 TIMING: 43230500 CPU: 6450.21, 0.00859774/step Wall: 6450.21, 0.00859774/step, 16.1673 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43230500 1892.6921 10310.1595 6896.3065 84.2826 -68150.2665 -382.4576 0.0000 0.0000 22068.2571 -27281.0262 311.9059 -49349.2833 -27111.8237 310.7513 106.6747 145.2691 310225.0207 -15.6619 -16.8823 PRESSURE: 43231000 -95.9687 -149.306 -223.774 -149.306 -26.5245 -80.0926 -223.774 -80.0926 -810.827 GPRESSURE: 43231000 -87.0099 -158.319 -189.276 -206.558 -74.1313 -281.483 -186.357 -101.626 -665.745 PRESSAVG: 43231000 -3.91581 -7.66033 -26.9695 -7.66033 -10.3189 -64.6509 -26.9695 -64.6509 -3.95712 GPRESSAVG: 43231000 -3.81635 -8.3839 -27.8106 -7.07544 -10.063 -67.7412 -28.3192 -61.2725 -5.26957 TIMING: 43231000 CPU: 6454.47, 0.00852139/step Wall: 6454.47, 0.00852139/step, 16.0226 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43231000 1885.9609 10397.5335 6898.8586 78.4206 -67886.8603 -539.1741 0.0000 0.0000 22124.6281 -27040.6328 312.7026 -49165.2609 -26862.5687 311.7207 -311.1068 -275.6287 312163.7329 -6.0639 -6.3830 PRESSURE: 43231500 -231.493 94.1247 298.51 94.1247 487.233 63.3231 298.51 63.3231 161.693 GPRESSURE: 43231500 -107.535 355.224 315.852 97.4504 440.491 353.554 413.064 -131.652 141.346 PRESSAVG: 43231500 29.7583 -5.54066 -19.8138 -5.54066 -0.30784 -2.14609 -19.8138 -2.14609 11.1417 GPRESSAVG: 43231500 30.0515 -6.1812 -20.9938 -7.52922 0.692314 -1.5286 -20.1287 -2.93689 10.9303 TIMING: 43231500 CPU: 6458.76, 0.00858628/step Wall: 6458.76, 0.00858628/step, 16.1434 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43231500 1928.5879 10335.2304 6895.3909 93.7399 -68003.7393 -514.3224 0.0000 0.0000 21886.0752 -27379.0374 309.3310 -49265.1126 -27211.6250 310.8216 139.1442 158.1005 309905.5387 13.5307 13.8914 LDB: ============= START OF LOAD BALANCING ============== 6464.14 LDB: ============== END OF LOAD BALANCING =============== 6464.14 LDB: =============== DONE WITH MIGRATION ================ 6464.14 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6464.49 LDB: Largest compute 98 load 0.041226 is 13.7% of average load 0.301279 LDB: Average compute 0.010277 is 3.4% of average load 0.301279 LDB: TIME 6464.49 LOAD: AVG 0.301279 MAX 0.328883 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6464.49 LOAD: AVG 0.301279 MAX 0.328883 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6464.5 LOAD: AVG 0.301279 MAX 0.317745 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6464.5 LDB: =============== DONE WITH MIGRATION ================ 6464.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43232000 1146.37 501.851 -56.8729 501.851 -17.0892 -32.8397 -56.8729 -32.8397 -723.37 GPRESSURE: 43232000 1027.73 355.859 -65.8095 404.357 49.1169 -80.6074 -21.9579 -79.5839 -617.801 PRESSAVG: 43232000 15.1254 21.9044 -2.94781 21.9044 -15.1518 -8.64555 -2.94781 -8.64555 0.874378 GPRESSAVG: 43232000 15.3468 20.4618 -2.29861 20.7553 -16.9111 -9.54447 -2.29903 -10.4899 0.893336 TIMING: 43232000 CPU: 6463.04, 0.00855799/step Wall: 6463.04, 0.00855799/step, 16.089 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43232000 1865.3570 10364.4095 6819.8825 79.3842 -67639.5163 -638.4372 0.0000 0.0000 21984.5789 -27164.3415 310.7232 -49148.9204 -26989.0395 309.9731 135.3030 153.0158 310265.1360 0.2827 -0.2236 PRESSURE: 43232500 -230.223 26.6591 -57.0831 26.6591 -249.076 357.546 -57.0831 357.546 342.832 GPRESSURE: 43232500 -284.881 62.2215 -47.9524 -162.98 -153.294 321.538 -18.7352 112.6 308.432 PRESSAVG: 43232500 25.7025 64.7436 -11.28 64.7436 -45.4194 18.8015 -11.28 18.8015 7.39486 GPRESSAVG: 43232500 24.9071 66.4798 -11.428 65.1507 -42.8527 16.8356 -10.0813 19.5137 5.64319 TIMING: 43232500 CPU: 6467.28, 0.0084874/step Wall: 6467.28, 0.0084874/step, 15.9551 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43232500 1903.2739 10448.5471 6858.3022 76.0073 -67758.5187 -678.1175 0.0000 0.0000 21947.2442 -27203.2615 310.1955 -49150.5056 -27029.9014 309.6095 -45.4893 -43.2475 311699.4225 -4.1074 -4.1008 PRESSURE: 43233000 -163.334 113.37 -246.171 113.37 -411.7 -127.309 -246.171 -127.309 -499.46 GPRESSURE: 43233000 -101.506 216.07 -279.303 -29.7274 -418.016 -34.5123 -232.918 -157.798 -544.808 PRESSAVG: 43233000 21.5612 28.4993 -8.16669 28.4993 -21.4661 0.260773 -8.16669 0.260773 7.46273 GPRESSAVG: 43233000 22.8128 27.1406 -9.50543 30.9609 -22.1787 -0.156008 -7.57774 1.95223 7.74318 TIMING: 43233000 CPU: 6471.54, 0.00851467/step Wall: 6471.54, 0.00851467/step, 16.0052 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43233000 1881.2591 10429.0206 6870.8827 88.4692 -67941.9733 -702.3515 0.0000 0.0000 22083.3013 -27291.3918 312.1185 -49374.6932 -27121.1319 311.2056 -358.1643 -354.7767 311987.2905 2.5193 2.7924 PRESSURE: 43233500 -592.76 -99.2574 270.601 -99.2574 -41.8151 135.856 270.601 135.856 -91.7709 GPRESSURE: 43233500 -451.287 -184.021 198.782 -293.042 -129.258 -48.5385 72.7858 -37.722 -127.651 PRESSAVG: 43233500 21.6578 -7.37599 -14.6508 -7.37599 25.476 10.7513 -14.6508 10.7513 -12.2721 GPRESSAVG: 43233500 20.6518 -6.86628 -15.4711 -8.10335 24.2501 11.1987 -16.0076 11.8061 -12.3243 TIMING: 43233500 CPU: 6475.8, 0.00852588/step Wall: 6475.8, 0.00852588/step, 16.0251 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43233500 1894.6647 10327.2208 6914.1015 79.1807 -67876.6974 -694.5851 0.0000 0.0000 22021.4451 -27334.6697 311.2442 -49356.1148 -27154.8488 311.8862 -242.1154 -236.0654 310238.9821 11.6206 10.8592 LDB: ============= START OF LOAD BALANCING ============== 6477.78 LDB: ============== END OF LOAD BALANCING =============== 6477.78 LDB: =============== DONE WITH MIGRATION ================ 6477.78 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6478.12 LDB: Largest compute 2961 load 0.039490 is 13.1% of average load 0.301462 LDB: Average compute 0.010286 is 3.4% of average load 0.301462 LDB: TIME 6478.12 LOAD: AVG 0.301462 MAX 0.326858 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6478.13 LOAD: AVG 0.301462 MAX 0.326858 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6478.13 LOAD: AVG 0.301462 MAX 0.317942 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6478.13 LDB: =============== DONE WITH MIGRATION ================ 6478.13 Info: useSync: 1 useProxySync: 0 PRESSURE: 43234000 -528.36 86.8034 -232.462 86.8034 -1006.01 165.466 -232.462 165.466 -794.916 GPRESSURE: 43234000 -654.143 52.7868 -285.457 -21.7858 -1007.92 143.19 -68.0399 -102.872 -631.6 PRESSAVG: 43234000 9.04938 -11.9894 25.8061 -11.9894 42.7369 -37.3292 25.8061 -37.3292 -1.10262 GPRESSAVG: 43234000 9.45414 -12.5269 26.4292 -9.17107 43.2428 -37.6128 24.9248 -39.3452 -1.96638 TIMING: 43234000 CPU: 6480.1, 0.00858681/step Wall: 6480.1, 0.00858681/step, 16.1384 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43234000 1899.7478 10326.4514 6885.7520 91.5169 -67524.6820 -895.5194 0.0000 0.0000 21765.0522 -27451.6811 307.6205 -49216.7333 -27287.2519 310.4508 -776.4292 -764.5536 312823.8288 16.8946 16.9102 PRESSURE: 43234500 -344.26 40.5294 -7.42758 40.5294 -603.329 178.308 -7.42758 178.308 -603.315 GPRESSURE: 43234500 -358.694 -47.4581 2.98895 100.602 -573.737 80.2622 -57.2809 226.428 -530.171 PRESSAVG: 43234500 -22.8235 21.4072 56.6987 21.4072 -42.0884 22.1784 56.6987 22.1784 33.1489 GPRESSAVG: 43234500 -23.3023 18.4778 55.6932 21.7635 -42.1816 20.8716 55.3412 21.4412 34.0107 TIMING: 43234500 CPU: 6484.38, 0.00855768/step Wall: 6484.38, 0.00855768/step, 16.0825 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43234500 1888.8633 10208.6261 6866.3704 85.0643 -67570.2827 -823.3603 0.0000 0.0000 21968.9108 -27375.8082 310.5017 -49344.7190 -27214.8078 309.2324 -516.9682 -487.5344 311629.3427 -10.5876 -10.4911 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 -92.9073 -412.55 211.22 -412.55 1003.79 -39.8306 211.22 -39.8306 1033.2 GPRESSURE: 43235000 128.599 -454.493 230.878 -215.969 869.976 0.794693 309.745 12.0822 1036.74 PRESSAVG: 43235000 36.6434 18.7762 -28.5587 18.7762 -4.42484 -35.0245 -28.5587 -35.0245 4.23467 GPRESSAVG: 43235000 36.5545 20.3217 -29.9612 16.953 -4.97637 -34.1927 -27.7247 -36.3479 4.97708 TIMING: 43235000 CPU: 6488.69, 0.00862287/step Wall: 6488.69, 0.00862287/step, 16.2038 hours remaining, 3838.585938 MB of memory 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 1871.4432 10168.9558 6888.4816 73.8823 -68183.4928 -370.6201 0.0000 0.0000 22018.4225 -27532.9275 311.2015 -49551.3501 -27360.6751 309.3238 648.0280 678.4386 309951.3988 12.1511 12.1851 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43235000 LDB: ============= START OF LOAD BALANCING ============== 6491.52 LDB: ============== END OF LOAD BALANCING =============== 6491.52 LDB: =============== DONE WITH MIGRATION ================ 6491.52 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6491.87 LDB: Largest compute 130 load 0.042436 is 14.1% of average load 0.300873 LDB: Average compute 0.010267 is 3.4% of average load 0.300873 LDB: TIME 6491.87 LOAD: AVG 0.300873 MAX 0.331729 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6491.87 LOAD: AVG 0.300873 MAX 0.331729 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6491.88 LOAD: AVG 0.300873 MAX 0.316947 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6491.88 LDB: =============== DONE WITH MIGRATION ================ 6491.88 Info: useSync: 1 useProxySync: 0 PRESSURE: 43235500 -201.047 15.9159 326.534 15.9159 502.823 -0.690149 326.534 -0.690149 108.68 GPRESSURE: 43235500 -86.9977 -161.55 152.257 49.7521 572.929 117.115 351.211 -51.8957 29.8194 PRESSAVG: 43235500 12.2372 93.2428 36.6424 93.2428 -11.8926 -24.0162 36.6424 -24.0162 -19.2945 GPRESSAVG: 43235500 13.2707 90.7156 35.6731 92.0941 -12.0967 -24.4981 35.2995 -23.1111 -19.3095 TIMING: 43235500 CPU: 6492.97, 0.00856637/step Wall: 6492.97, 0.00856637/step, 16.0964 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43235500 1839.6064 10231.0415 6842.7483 81.7658 -67822.3025 -531.0322 0.0000 0.0000 21799.9197 -27558.2529 308.1133 -49358.1727 -27389.6226 309.1955 136.8188 171.9169 309866.8041 -6.3166 -6.0452 PRESSURE: 43236000 57.0255 500.98 -120.799 500.98 -132.854 180.152 -120.799 180.152 500.884 GPRESSURE: 43236000 -9.64748 186.088 -126.524 371.879 48.7641 321.539 -13.2755 98.8968 437.937 PRESSAVG: 43236000 -31.9195 0.385035 63.2402 0.385035 -1.9967 -0.129621 63.2402 -0.129621 30.3269 GPRESSAVG: 43236000 -31.9006 1.09082 62.6714 1.80022 -3.17729 0.872578 62.5135 -2.55603 30.0706 TIMING: 43236000 CPU: 6497.25, 0.00856707/step Wall: 6497.25, 0.00856707/step, 16.0966 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43236000 1878.1641 10533.6517 6863.6333 81.8680 -67872.9852 -567.5997 0.0000 0.0000 21964.0705 -27119.1973 310.4333 -49083.2678 -26951.7259 310.0978 141.6852 159.0180 310930.1209 -1.1964 -1.6691 PRESSURE: 43236500 -108.734 -225.637 75.2348 -225.637 -169.122 116.326 75.2348 116.326 20.7926 GPRESSURE: 43236500 -153.979 -224.556 194.379 -353.145 -168.943 38.0415 -40.1085 121.02 60.6955 PRESSAVG: 43236500 -16.934 52.1661 14.9741 52.1661 -27.2487 -64.5124 14.9741 -64.5124 11.8558 GPRESSAVG: 43236500 -16.183 52.1305 15.0826 51.2373 -28.4501 -64.3366 15.9387 -66.7949 12.7565 TIMING: 43236500 CPU: 6501.52, 0.00853509/step Wall: 6501.52, 0.00853509/step, 16.0353 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43236500 1869.1509 10279.1735 6872.7117 86.5283 -67566.7971 -708.8441 0.0000 0.0000 22106.3181 -27061.7588 312.4438 -49168.0770 -26880.6565 311.1472 -85.6879 -87.4086 311892.5204 -10.7757 -10.6255 LDB: ============= START OF LOAD BALANCING ============== 6505.2 LDB: ============== END OF LOAD BALANCING =============== 6505.2 LDB: =============== DONE WITH MIGRATION ================ 6505.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6505.54 LDB: Largest compute 2961 load 0.041656 is 13.8% of average load 0.301182 LDB: Average compute 0.010251 is 3.4% of average load 0.301182 LDB: TIME 6505.55 LOAD: AVG 0.301182 MAX 0.328414 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6505.55 LOAD: AVG 0.301182 MAX 0.328414 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6505.55 LOAD: AVG 0.301182 MAX 0.317695 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6505.56 LDB: =============== DONE WITH MIGRATION ================ 6505.56 Info: useSync: 1 useProxySync: 0 PRESSURE: 43237000 475.465 116.39 -94.9739 116.39 437.803 119.39 -94.9739 119.39 -213.086 GPRESSURE: 43237000 374.136 209.21 7.15693 -36.8287 489.642 113.765 -79.4281 66.2107 -168.924 PRESSAVG: 43237000 -37.6739 10.0893 21.3862 10.0893 12.6088 15.5495 21.3862 15.5495 22.9894 GPRESSAVG: 43237000 -37.7469 9.68641 19.1937 9.20939 13.7364 14.7666 20.3465 16.1357 23.8348 TIMING: 43237000 CPU: 6505.8, 0.00855523/step Wall: 6505.8, 0.00855523/step, 16.072 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43237000 1891.4656 10268.8380 6864.9397 94.9799 -67926.4270 -440.4200 0.0000 0.0000 22064.6000 -27182.0237 311.8542 -49246.6237 -27009.4152 309.3347 233.3940 231.6178 312171.8726 -0.6919 -0.0585 PRESSURE: 43237500 -93.8885 24.7646 372.866 24.7646 -258.951 -232.947 372.866 -232.947 379.689 GPRESSURE: 43237500 -0.750946 171.382 304.723 -61.9175 -222.817 -134.06 274.653 -299.525 244.365 PRESSAVG: 43237500 57.6385 -47.3293 42.9008 -47.3293 -74.0543 87.5034 42.9008 87.5034 53.3475 GPRESSAVG: 43237500 58.689 -45.9789 43.4773 -47.0021 -74.1451 86.6387 42.3802 86.6152 53.3204 TIMING: 43237500 CPU: 6510.05, 0.00850573/step Wall: 6510.05, 0.00850573/step, 15.9778 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43237500 1832.5113 10388.1720 6876.9388 91.1896 -67680.3414 -501.0072 0.0000 0.0000 21913.3289 -27079.2081 309.7162 -48992.5370 -26901.8692 309.9930 8.9498 6.9325 312375.4860 12.3106 12.6214 PRESSURE: 43238000 -1.95341 522.894 295.227 522.894 -892.373 111.345 295.227 111.345 -388.312 GPRESSURE: 43238000 182.699 488.309 284.073 559.154 -873.287 84.1914 133.297 229.257 -481.273 PRESSAVG: 43238000 31.2625 11.2866 17.1424 11.2866 -51.9391 -24.7678 17.1424 -24.7678 -12.6344 GPRESSAVG: 43238000 33.9728 8.93659 19.7057 11.3025 -52.5138 -25.5479 16.7191 -23.3316 -11.8908 TIMING: 43238000 CPU: 6514.32, 0.00853051/step Wall: 6514.32, 0.00853052/step, 16.0232 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43238000 1883.1196 10358.5018 6881.0133 90.3841 -67735.5298 -752.6283 0.0000 0.0000 21854.1568 -27420.9826 308.8798 -49275.1394 -27255.3471 310.4792 -427.5460 -390.6204 310951.9076 -11.1036 -10.1439 LDB: ============= START OF LOAD BALANCING ============== 6518.87 LDB: ============== END OF LOAD BALANCING =============== 6518.87 LDB: =============== DONE WITH MIGRATION ================ 6518.87 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6519.21 LDB: Largest compute 130 load 0.040722 is 13.5% of average load 0.301264 LDB: Average compute 0.010284 is 3.4% of average load 0.301264 LDB: TIME 6519.21 LOAD: AVG 0.301264 MAX 0.326748 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6519.22 LOAD: AVG 0.301264 MAX 0.326748 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6519.22 LOAD: AVG 0.301264 MAX 0.317512 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6519.22 LDB: =============== DONE WITH MIGRATION ================ 6519.23 Info: useSync: 1 useProxySync: 0 PRESSURE: 43238500 -143.996 442.082 -235.872 442.082 552.798 195.132 -235.872 195.132 -133.031 GPRESSURE: 43238500 -43.0621 351.495 -281.974 449.73 467.65 223.099 -394.938 -184.402 -71.2496 PRESSAVG: 43238500 4.42662 48.1352 -6.60535 48.1352 -18.5325 -35.3431 -6.60535 -35.3431 -2.68968 GPRESSAVG: 43238500 5.17281 48.6168 -7.6521 45.6225 -17.4898 -36.9271 -5.21155 -36.2115 -3.25912 TIMING: 43238500 CPU: 6518.62, 0.00859568/step Wall: 6518.62, 0.00859568/step, 16.1444 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43238500 1795.8807 10333.7241 6872.6849 76.6418 -67732.9026 -680.2752 0.0000 0.0000 21902.0732 -27432.1731 309.5571 -49334.2463 -27255.2041 309.3587 91.9235 117.7793 310167.7098 -5.5985 -5.1920 PRESSURE: 43239000 115.534 -109.754 870.499 -109.754 111.114 -235.854 870.499 -235.854 -163.169 GPRESSURE: 43239000 268.564 28.1576 831.799 -238.136 89.3049 -161.842 740.634 -239.669 -247.675 PRESSAVG: 43239000 43.7766 11.4313 37.0693 11.4313 -58.4178 8.56976 37.0693 8.56976 25.1628 GPRESSAVG: 43239000 44.6021 12.8051 37.0543 10.411 -59.0509 10.1588 35.8067 8.35562 22.7947 TIMING: 43239000 CPU: 6522.88, 0.00852345/step Wall: 6522.88, 0.00852345/step, 16.0075 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43239000 1874.7447 10333.8221 6818.1760 82.6591 -67901.6845 -561.3678 0.0000 0.0000 22066.7367 -27286.9137 311.8844 -49353.6504 -27114.5450 310.2120 21.1596 36.7313 310699.3283 3.5072 2.7820 PRESSURE: 43239500 259.148 322.747 -122.05 322.747 -198.101 -211.609 -122.05 -211.609 -18.4174 GPRESSURE: 43239500 322.042 417.8 -111.167 361.044 -258.443 -366.843 -151.59 -77.8772 4.74659 PRESSAVG: 43239500 82.5978 -26.2719 14.2002 -26.2719 -72.016 -55.2407 14.2002 -55.2407 -16.2809 GPRESSAVG: 43239500 81.6492 -27.5524 12.4718 -23.4217 -70.1892 -55.4672 14.6913 -55.3398 -14.5488 TIMING: 43239500 CPU: 6527.12, 0.00848369/step Wall: 6527.12, 0.00848369/step, 15.9317 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43239500 1907.3322 10261.6669 6840.6882 75.3534 -67905.8085 -535.2529 0.0000 0.0000 21912.4431 -27443.5776 309.7036 -49356.0207 -27270.3130 309.4298 14.2099 22.7818 311585.5626 -1.8997 -1.0296 LDB: ============= START OF LOAD BALANCING ============== 6532.51 LDB: ============== END OF LOAD BALANCING =============== 6532.51 LDB: =============== DONE WITH MIGRATION ================ 6532.51 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6532.85 LDB: Largest compute 278 load 0.043800 is 14.5% of average load 0.302066 LDB: Average compute 0.010283 is 3.4% of average load 0.302066 LDB: TIME 6532.85 LOAD: AVG 0.302066 MAX 0.322655 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6532.85 LOAD: AVG 0.302066 MAX 0.322655 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6532.86 LOAD: AVG 0.302066 MAX 0.317978 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6532.86 LDB: =============== DONE WITH MIGRATION ================ 6532.86 Info: useSync: 1 useProxySync: 0 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 467.274 250.037 47.8488 250.037 -397.432 -252.761 47.8488 -252.761 211.54 GPRESSURE: 43240000 442.013 193.168 -31.417 137.473 -125.372 -240.027 250.138 -218.061 -22.9087 PRESSAVG: 43240000 -23.5592 -22.5007 -18.1071 -22.5007 -28.7676 -65.1809 -18.1071 -65.1809 -34.9065 GPRESSAVG: 43240000 -22.3466 -20.5057 -19.0251 -23.6229 -29.7358 -65.9172 -17.7666 -65.0996 -33.8367 TIMING: 43240000 CPU: 6531.41, 0.00858795/step Wall: 6531.41, 0.00858795/step, 16.1263 hours remaining, 3838.585938 MB of memory 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 1862.1536 10477.0650 6887.4367 77.6751 -67857.6716 -686.6763 0.0000 0.0000 22096.9280 -27143.0895 312.3111 -49240.0175 -26970.7302 310.6605 93.7940 97.9107 310965.2158 -29.0778 -28.6397 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43240000 PRESSURE: 43240500 -446.377 -180.933 39.8887 -180.933 207.967 -95.8315 39.8887 -95.8315 -531.695 GPRESSURE: 43240500 -347.233 50.4335 -35.3393 -255.903 32.8863 50.6297 -75.4233 121.173 -435.367 PRESSAVG: 43240500 8.61077 -31.7221 -2.94406 -31.7221 10.6868 -82.1993 -2.94406 -82.1993 -13.8451 GPRESSAVG: 43240500 10.3851 -32.778 -3.71587 -30.425 9.60653 -82.5897 -1.39933 -80.8534 -14.1725 TIMING: 43240500 CPU: 6535.7, 0.00857125/step Wall: 6535.7, 0.00857125/step, 16.0937 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43240500 1946.4278 10429.0309 6851.3896 77.1196 -67704.8118 -793.7690 0.0000 0.0000 21952.8100 -27241.8029 310.2742 -49194.6129 -27072.2649 311.1709 -256.7017 -249.9045 311803.1759 1.8175 1.9397 PRESSURE: 43241000 78.5143 -5.27756 -142.419 -5.27756 573.85 -377.008 -142.419 -377.008 -222.797 GPRESSURE: 43241000 142.977 271.937 6.21395 99.8143 535.464 -224.852 -221.91 -406.534 -169.798 PRESSAVG: 43241000 19.2583 11.5126 35.6182 11.5126 -54.1816 -12.8207 35.6182 -12.8207 11.1549 GPRESSAVG: 43241000 17.1834 11.9437 35.7305 9.77635 -54.0369 -12.6472 33.7252 -13.5281 11.4229 TIMING: 43241000 CPU: 6539.97, 0.00854096/step Wall: 6539.97, 0.00854096/step, 16.0357 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43241000 1888.2059 10380.0271 6929.3693 98.3030 -67562.8070 -683.7029 0.0000 0.0000 21844.3905 -27106.2142 308.7418 -48950.6047 -26936.6331 310.2938 143.1892 169.5476 310957.8129 -7.9228 -8.4769 PRESSURE: 43241500 47.8311 -410.601 125.799 -410.601 -470.671 -80.9407 125.799 -80.9407 -171.662 GPRESSURE: 43241500 -39.1382 -464.269 31.1891 -349.789 -480.955 -68.2478 106.592 -180.589 -52.3808 PRESSAVG: 43241500 31.0022 -85.8533 38.6054 -85.8533 -9.18669 -66.6597 38.6054 -66.6597 0.482517 GPRESSAVG: 43241500 31.1189 -87.0674 35.8734 -83.9478 -10.5502 -67.3767 39.0775 -67.5577 2.92843 TIMING: 43241500 CPU: 6544.23, 0.00852033/step Wall: 6544.23, 0.00852033/step, 15.9957 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43241500 1862.9774 10235.1359 6902.0451 79.4742 -67645.0752 -662.7907 0.0000 0.0000 21991.7342 -27236.4992 310.8243 -49228.2334 -27066.0408 310.3549 -198.1672 -190.8247 311350.3557 7.4327 7.8324 LDB: ============= START OF LOAD BALANCING ============== 6546.2 LDB: ============== END OF LOAD BALANCING =============== 6546.2 LDB: =============== DONE WITH MIGRATION ================ 6546.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6546.55 LDB: Largest compute 130 load 0.041076 is 13.7% of average load 0.300399 LDB: Average compute 0.010236 is 3.4% of average load 0.300399 LDB: TIME 6546.55 LOAD: AVG 0.300399 MAX 0.332831 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6546.55 LOAD: AVG 0.300399 MAX 0.332831 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6546.56 LOAD: AVG 0.300399 MAX 0.316885 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6546.56 LDB: =============== DONE WITH MIGRATION ================ 6546.56 Info: useSync: 1 useProxySync: 0 PRESSURE: 43242000 -330.07 318.635 -219.144 318.635 112.258 -222.311 -219.144 -222.311 -79.1623 GPRESSURE: 43242000 -108.842 67.7318 -192.561 302.67 83.9326 -176.893 -360.294 -217.111 -234.006 PRESSAVG: 43242000 34.5622 0.473133 44.1634 0.473133 -13.2308 9.31244 44.1634 9.31244 5.65201 GPRESSAVG: 43242000 33.9943 1.28809 45.8798 0.996957 -13.6336 10.3653 44.1812 9.28987 3.82726 TIMING: 43242000 CPU: 6548.5, 0.00854122/step Wall: 6548.5, 0.00854122/step, 16.0338 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43242000 1806.2045 10404.0685 6846.0635 86.4789 -67653.7844 -743.1143 0.0000 0.0000 22090.3290 -27163.7543 312.2178 -49254.0833 -26984.9654 311.1901 -98.9916 -86.3052 310207.1601 8.9945 8.0626 PRESSURE: 43242500 269.382 45.3266 -250.007 45.3266 52.6953 -340.212 -250.007 -340.212 410.291 GPRESSURE: 43242500 225.97 -157.918 -274.521 28.1645 36.3501 -277.242 -218.587 -429.435 485.47 PRESSAVG: 43242500 78.2994 -32.0444 2.6061 -32.0444 -1.43938 -74.9127 2.6061 -74.9127 -19.412 GPRESSAVG: 43242500 77.3968 -34.3469 3.35392 -30.8614 -2.38595 -75.1072 1.58429 -75.2869 -19.1467 TIMING: 43242500 CPU: 6552.76, 0.0085215/step Wall: 6552.76, 0.0085215/step, 15.9956 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43242500 1892.8407 10327.7797 6838.0269 68.1948 -67845.1441 -750.4536 0.0000 0.0000 21997.4641 -27471.2915 310.9053 -49468.7556 -27287.1713 311.0511 244.1230 249.2635 309761.9140 19.1493 18.6214 PRESSURE: 43243000 169.573 -488.33 158.107 -488.33 363.586 -229.472 158.107 -229.472 -36.3374 GPRESSURE: 43243000 183.702 -453.589 233.427 -483.436 384.25 -293.081 246.012 -277.427 -114.754 PRESSAVG: 43243000 -4.11734 -28.8956 45.8443 -28.8956 -49.8511 -24.8243 45.8443 -24.8243 -6.10718 GPRESSAVG: 43243000 -2.82683 -25.0351 46.3663 -30.9048 -49.3073 -24.6052 42.991 -23.9459 -5.57812 TIMING: 43243000 CPU: 6557.03, 0.00853314/step Wall: 6557.03, 0.00853314/step, 16.0162 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43243000 1796.3690 10423.8322 6860.8688 92.0122 -67916.1938 -538.5071 0.0000 0.0000 22004.8698 -27276.7488 311.0100 -49281.6187 -27115.7973 309.3841 165.6075 151.0663 309734.4245 -20.0252 -19.2374 LDB: ============= START OF LOAD BALANCING ============== 6559.86 LDB: ============== END OF LOAD BALANCING =============== 6559.86 LDB: =============== DONE WITH MIGRATION ================ 6559.86 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6560.21 LDB: Largest compute 2926 load 0.042706 is 14.1% of average load 0.302202 LDB: Average compute 0.010290 is 3.4% of average load 0.302202 LDB: TIME 6560.21 LOAD: AVG 0.302202 MAX 0.327474 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6560.21 LOAD: AVG 0.302202 MAX 0.327474 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6560.22 LOAD: AVG 0.302202 MAX 0.31863 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6560.22 LDB: =============== DONE WITH MIGRATION ================ 6560.22 Info: useSync: 1 useProxySync: 0 PRESSURE: 43243500 531.049 130.848 53.4957 130.848 61.2034 -156.902 53.4957 -156.902 -74.1184 GPRESSURE: 43243500 398.561 319.646 112.911 326.482 288.118 -218.316 1.59478 -402.918 -131.887 PRESSAVG: 43243500 21.7712 -50.716 66.9284 -50.716 -11.9181 8.03389 66.9284 8.03389 -11.3789 GPRESSAVG: 43243500 20.8336 -52.9012 68.0609 -48.1756 -10.8653 9.00082 66.3786 4.88042 -11.3072 TIMING: 43243500 CPU: 6561.31, 0.0085608/step Wall: 6561.31, 0.0085608/step, 16.067 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43243500 1845.3381 10436.3098 6837.9154 83.5349 -67830.0880 -745.6101 0.0000 0.0000 21949.5265 -27423.0733 310.2278 -49372.5998 -27245.8466 310.8538 172.7112 184.9310 310049.1091 -0.5086 -0.4463 PRESSURE: 43244000 624.195 -49.0671 -309.876 -49.0671 331.256 -135.846 -309.876 -135.846 123.222 GPRESSURE: 43244000 692.519 -16.4857 -336.274 -38.3819 372.056 -106.608 -358.114 -169.08 24.0993 PRESSAVG: 43244000 -13.9485 6.56657 4.66859 6.56657 1.96112 -30.1598 4.66859 -30.1598 -7.40556 GPRESSAVG: 43244000 -14.5495 5.886 4.62749 4.79535 0.888903 -30.0719 6.00761 -28.9998 -7.4245 TIMING: 43244000 CPU: 6565.55, 0.00849295/step Wall: 6565.55, 0.00849295/step, 15.9384 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43244000 1876.9663 10177.4754 6829.5370 79.2194 -68021.9480 -364.8047 0.0000 0.0000 21898.9258 -27524.6288 309.5126 -49423.5547 -27358.2261 309.5600 359.5578 362.8912 309999.9685 -6.4643 -7.0284 PRESSURE: 43244500 269.154 -103.131 -602.247 -103.131 309.44 -122.887 -602.247 -122.887 280.822 GPRESSURE: 43244500 338.897 -103.477 -499.923 -178.428 390.616 -123.483 -323.355 -201.009 228.297 PRESSAVG: 43244500 34.6596 -18.6602 -32.2211 -18.6602 -19.2167 -16.427 -32.2211 -16.427 -17.868 GPRESSAVG: 43244500 33.8822 -16.2866 -31.6135 -19.7268 -21.2485 -15.826 -32.1566 -15.1705 -17.4389 TIMING: 43244500 CPU: 6569.81, 0.00850242/step Wall: 6569.81, 0.00850242/step, 15.955 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43244500 1877.7533 10196.7042 6835.0776 76.4695 -68154.5037 -385.6368 0.0000 0.0000 21958.1850 -27595.9508 310.3501 -49554.1359 -27427.1422 308.9878 286.4720 319.2698 310542.2995 -0.8084 -1.6017 LDB: ============= START OF LOAD BALANCING ============== 6573.48 LDB: ============== END OF LOAD BALANCING =============== 6573.48 LDB: =============== DONE WITH MIGRATION ================ 6573.48 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6573.82 LDB: Largest compute 167 load 0.039879 is 13.3% of average load 0.300704 LDB: Average compute 0.010246 is 3.4% of average load 0.300704 LDB: TIME 6573.83 LOAD: AVG 0.300704 MAX 0.327376 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6573.83 LOAD: AVG 0.300704 MAX 0.327376 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6573.83 LOAD: AVG 0.300704 MAX 0.316986 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6573.83 LDB: =============== DONE WITH MIGRATION ================ 6573.84 Info: useSync: 1 useProxySync: 0 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 205.732 -42.879 -122.872 -42.879 -450.081 39.1232 -122.872 39.1232 -188.994 GPRESSURE: 43245000 30.5023 -157.436 -131.901 -441.457 -386.414 170.437 69.3726 64.5826 -57.4483 PRESSAVG: 43245000 56.7228 -77.3805 48.1769 -77.3805 -99.4595 16.3306 48.1769 16.3306 -13.5108 GPRESSAVG: 43245000 57.26 -76.2885 48.503 -76.6401 -97.507 16.3168 47.2521 16.2703 -13.109 TIMING: 43245000 CPU: 6574.07, 0.00853422/step Wall: 6574.07, 0.00853422/step, 16.0135 hours remaining, 3838.585938 MB of memory 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 1881.8358 10254.4949 6876.9529 97.6925 -67568.2503 -751.9072 0.0000 0.0000 21918.2260 -27290.9554 309.7854 -49209.1814 -27111.8843 309.4927 -144.4478 -137.7867 311547.8872 -18.7492 -17.7853 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43245000 PRESSURE: 43245500 102.736 13.3478 18.7317 13.3478 534.513 158.013 18.7317 158.013 94.2482 GPRESSURE: 43245500 239.639 216.481 102.194 -74.3921 523.794 159.866 50.7697 -80.1852 56.9943 PRESSAVG: 43245500 55.3079 -52.3118 -28.3618 -52.3118 5.85017 26.913 -28.3618 26.913 -12.1913 GPRESSAVG: 43245500 56.9072 -52.9791 -29.0371 -51.2233 5.91575 28.7067 -27.2684 25.4653 -12.7514 TIMING: 43245500 CPU: 6578.31, 0.00846543/step Wall: 6578.31, 0.00846543/step, 15.8833 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43245500 1843.8806 10324.1453 6865.2934 83.6141 -67965.0298 -530.7673 0.0000 0.0000 21940.9978 -27437.8659 310.1072 -49378.8637 -27268.7403 309.8275 243.8324 273.4758 311717.0724 16.3222 16.6905 PRESSURE: 43246000 -700.716 205.093 -45.9891 205.093 -81.0082 -30.2529 -45.9891 -30.2529 285.689 GPRESSURE: 43246000 -687.206 281.373 -124.052 210.633 65.9294 10.5088 -249.76 -107.538 209.196 PRESSAVG: 43246000 3.8706 -36.8304 26.099 -36.8304 41.3521 -28.1759 26.099 -28.1759 11.1151 GPRESSAVG: 43246000 4.73955 -38.5167 24.626 -35.6262 41.0199 -29.5557 23.4339 -26.6239 11.9858 TIMING: 43246000 CPU: 6582.54, 0.00846455/step Wall: 6582.54, 0.00846455/step, 15.8804 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43246000 1863.5660 10371.1779 6897.0843 78.7448 -67691.6932 -702.9020 0.0000 0.0000 21945.5092 -27238.5130 310.1710 -49184.0222 -27073.2966 309.6844 -165.3448 -137.3601 310782.8201 18.7793 19.2484 LDB: ============= START OF LOAD BALANCING ============== 6587.04 LDB: ============== END OF LOAD BALANCING =============== 6587.04 LDB: =============== DONE WITH MIGRATION ================ 6587.04 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6587.38 LDB: Largest compute 167 load 0.042744 is 14.2% of average load 0.301355 LDB: Average compute 0.010266 is 3.4% of average load 0.301355 LDB: TIME 6587.38 LOAD: AVG 0.301355 MAX 0.326797 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6587.39 LOAD: AVG 0.301355 MAX 0.326797 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6587.39 LOAD: AVG 0.301355 MAX 0.317918 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6587.39 LDB: =============== DONE WITH MIGRATION ================ 6587.39 Info: useSync: 1 useProxySync: 0 PRESSURE: 43246500 -125.129 12.0746 284.528 12.0746 432.027 139.84 284.528 139.84 -581.52 GPRESSURE: 43246500 -294.577 -18.2609 265.137 54.2692 440.282 117.945 263.925 80.0789 -351.22 PRESSAVG: 43246500 -27.9644 41.289 15.274 41.289 -45.1133 43.9258 15.274 43.9258 -25.1901 GPRESSAVG: 43246500 -26.823 42.1512 16.4118 40.1353 -47.7316 42.9846 13.4925 42.3999 -24.1849 TIMING: 43246500 CPU: 6586.77, 0.00846987/step Wall: 6586.77, 0.00846986/step, 15.8892 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43246500 1869.3424 10295.0602 6847.5098 80.7455 -67944.7727 -449.5578 0.0000 0.0000 21970.4440 -27331.2287 310.5234 -49301.6727 -27162.4523 310.6564 -91.5406 -68.5046 311056.0672 -32.7559 -32.9132 PRESSURE: 43247000 171.811 242.224 -42.5131 242.224 -802.746 -231.608 -42.5131 -231.608 -511.431 GPRESSURE: 43247000 116.705 349.79 -172.746 114.843 -835.757 -203.302 -272.446 -395.035 -414.863 PRESSAVG: 43247000 30.2068 67.6708 6.12286 67.6708 -9.1464 3.97584 6.12286 3.97584 -0.334821 GPRESSAVG: 43247000 30.1017 68.028 6.14367 65.9569 -10.799 2.91963 7.09634 3.0599 0.196409 TIMING: 43247000 CPU: 6591.03, 0.00851659/step Wall: 6591.03, 0.00851659/step, 15.9757 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43247000 1821.4900 10468.6473 6901.7461 78.5426 -67762.2306 -854.3873 0.0000 0.0000 22060.2327 -27285.9592 311.7924 -49346.1919 -27099.9414 311.6810 -380.7891 -377.9715 310556.6314 6.9085 6.4997 PRESSURE: 43247500 -178.168 72.2414 180.211 72.2414 -577.898 523.072 180.211 523.072 -264.091 GPRESSURE: 43247500 -239.546 16.6602 98.7352 49.1143 -552.732 479.2 53.4535 445.648 -220.392 PRESSAVG: 43247500 23.4208 -3.52872 0.365754 -3.52872 -48.6629 14.1253 0.365754 14.1253 -3.55748 GPRESSAVG: 43247500 24.4137 -3.09086 1.77516 -1.42301 -47.9596 14.7843 0.129908 16.618 -4.30692 TIMING: 43247500 CPU: 6595.3, 0.00853405/step Wall: 6595.3, 0.00853405/step, 16.0073 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43247500 1948.5755 10387.0553 6833.3957 87.4431 -67741.4791 -738.6050 0.0000 0.0000 21960.9580 -27262.6566 310.3893 -49223.6146 -27092.2730 310.7629 -340.0524 -337.5568 311676.3902 -9.5998 -9.2843 LDB: ============= START OF LOAD BALANCING ============== 6600.65 LDB: ============== END OF LOAD BALANCING =============== 6600.65 LDB: =============== DONE WITH MIGRATION ================ 6600.65 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6600.99 LDB: Largest compute 2942 load 0.044245 is 14.7% of average load 0.300369 LDB: Average compute 0.010242 is 3.4% of average load 0.300369 LDB: TIME 6601 LOAD: AVG 0.300369 MAX 0.325136 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6601 LOAD: AVG 0.300369 MAX 0.325136 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6601 LOAD: AVG 0.300369 MAX 0.316631 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6601 LDB: =============== DONE WITH MIGRATION ================ 6601 Info: useSync: 1 useProxySync: 0 PRESSURE: 43248000 204.927 -164.813 147.221 -164.813 321.388 -259.019 147.221 -259.019 834.187 GPRESSURE: 43248000 155.855 -175.63 129.436 -314.208 412.507 -186.141 358.611 -252.537 837.292 PRESSAVG: 43248000 13.0603 0.764123 16.6962 0.764123 -38.6181 10.4144 16.6962 10.4144 5.35275 GPRESSAVG: 43248000 14.2998 0.0262609 17.0003 0.173102 -37.2325 9.16527 16.4816 11.9604 5.00561 TIMING: 43248000 CPU: 6599.54, 0.00848861/step Wall: 6599.54, 0.00848861/step, 15.9209 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43248000 1864.6353 10257.2062 6818.4911 94.5633 -67629.4534 -621.8019 0.0000 0.0000 22005.5048 -27210.8544 311.0189 -49216.3593 -27038.5499 311.0409 453.5008 468.5512 311490.0879 -6.7350 -5.9757 PRESSURE: 43248500 -184.799 -92.6608 -37.4999 -92.6608 -291.764 182.737 -37.4999 182.737 -619.407 GPRESSURE: 43248500 -231.392 -59.7317 -136.137 85.4386 -218.693 218.25 43.7031 -118.783 -637.848 PRESSAVG: 43248500 -9.7978 -99.7401 -8.89465 -99.7401 -23.2701 25.624 -8.89465 25.624 27.7348 GPRESSAVG: 43248500 -12.0131 -100.68 -8.09257 -97.8918 -25.0886 26.6249 -11.7669 22.8932 29.1844 TIMING: 43248500 CPU: 6603.8, 0.00851903/step Wall: 6603.8, 0.00851903/step, 15.9767 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43248500 1821.2568 10335.3493 6897.5730 78.6387 -67486.2878 -832.6672 0.0000 0.0000 21910.5331 -27275.6039 309.6766 -49186.1370 -27107.8410 310.5959 -365.3233 -362.6441 311641.2618 -1.7777 -2.6391 PRESSURE: 43249000 -259.865 -91.1899 -119.213 -91.1899 573.061 -241.675 -119.213 -241.675 -593.494 GPRESSURE: 43249000 -130.951 -135.438 -52.7017 -100.84 500.573 -293.214 -76.8052 -262.75 -586.816 PRESSAVG: 43249000 31.1704 -49.652 8.65821 -49.652 -43.2756 -38.3754 8.65821 -38.3754 -6.57635 GPRESSAVG: 43249000 31.5456 -48.8556 10.3862 -50.4715 -44.3985 -39.3948 8.56684 -38.8502 -6.16653 TIMING: 43249000 CPU: 6608.08, 0.00855687/step Wall: 6608.08, 0.00855687/step, 16.0465 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43249000 1891.1862 10342.4735 6840.1944 78.9262 -67855.6133 -542.6926 0.0000 0.0000 22051.5875 -27193.9382 311.6703 -49245.5257 -27027.2217 310.4577 -93.4328 -72.3979 311737.0863 -6.2272 -6.3398 PRESSURE: 43249500 383.606 -151.513 -238.822 -151.513 102.701 95.7011 -238.822 95.7011 731.92 GPRESSURE: 43249500 511.084 -333.2 -262.861 -221.573 -15.5956 160.567 74.2526 254.472 761.58 PRESSAVG: 43249500 -18.7593 -69.0681 -37.269 -69.0681 -9.41669 16.4482 -37.269 16.4482 -32.7861 GPRESSAVG: 43249500 -17.6544 -68.8445 -40.3773 -68.7738 -9.02151 15.5877 -36.1014 19.245 -32.8586 TIMING: 43249500 CPU: 6612.34, 0.0085292/step Wall: 6612.34, 0.0085292/step, 15.9934 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43249500 1888.4734 10419.5910 6898.9195 90.8974 -67684.1887 -643.6402 0.0000 0.0000 22010.4217 -27019.5258 311.0884 -49029.9475 -26853.5396 310.7530 406.0761 419.0227 311021.4145 -20.3207 -19.8448 LDB: ============= START OF LOAD BALANCING ============== 6614.32 LDB: ============== END OF LOAD BALANCING =============== 6614.32 LDB: =============== DONE WITH MIGRATION ================ 6614.32 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6614.66 LDB: Largest compute 156 load 0.038770 is 12.9% of average load 0.301364 LDB: Average compute 0.010266 is 3.4% of average load 0.301364 LDB: TIME 6614.66 LOAD: AVG 0.301364 MAX 0.322947 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6614.66 LOAD: AVG 0.301364 MAX 0.322947 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6614.67 LOAD: AVG 0.301364 MAX 0.31711 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6614.67 LDB: =============== DONE WITH MIGRATION ================ 6614.67 Info: useSync: 1 useProxySync: 0 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 15.4726 414.569 -16.576 414.569 -175.55 488.481 -16.576 488.481 826.639 GPRESSURE: 43250000 31.3391 303.225 -176.456 380.301 -165.688 366.383 80.2772 373.416 912.277 PRESSAVG: 43250000 -28.6728 20.7402 -70.8377 20.7402 70.4383 11.9528 -70.8377 11.9528 1.15528 GPRESSAVG: 43250000 -27.4454 18.7632 -70.2827 21.8241 70.1227 11.5165 -72.0889 11.6395 1.35276 TIMING: 43250000 CPU: 6616.63, 0.00856457/step Wall: 6616.63, 0.00856457/step, 16.0586 hours remaining, 3838.585938 MB of memory 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 1858.9339 10320.3264 6824.4072 92.7498 -67754.6308 -558.1818 0.0000 0.0000 22095.0248 -27121.3706 312.2842 -49216.3953 -26952.0661 310.6645 222.1872 259.3095 311038.1130 14.3069 14.6767 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43250000 PRESSURE: 43250500 -353.048 -129.704 -177.952 -129.704 -356.081 -256.543 -177.952 -256.543 -297.512 GPRESSURE: 43250500 -276.249 -146.965 -85.841 2.1552 -368.379 -202.358 -234.424 -345.639 -320.052 PRESSAVG: 43250500 5.62202 32.4581 39.4472 32.4581 -69.8366 0.364054 39.4472 0.364054 -5.99762 GPRESSAVG: 43250500 4.95703 32.752 39.4483 30.9547 -70.2148 0.949217 37.4941 -0.931447 -4.94324 TIMING: 43250500 CPU: 6620.9, 0.00854332/step Wall: 6620.9, 0.00854332/step, 16.0175 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43250500 1848.5605 10264.1645 6870.3980 95.4943 -67752.1882 -590.3182 0.0000 0.0000 22227.5000 -27036.3892 314.1565 -49263.8891 -26856.4954 311.2513 -335.5471 -321.5603 311057.3064 -23.4041 -23.4003 PRESSURE: 43251000 19.119 417.564 -195.136 417.564 177.942 -61.8852 -195.136 -61.8852 561.388 GPRESSURE: 43251000 87.311 179.129 -14.4137 252.606 244.111 -44.0229 -428.476 -189.349 480.977 PRESSAVG: 43251000 12.5764 -9.5669 5.19497 -9.5669 29.8771 -11.9278 5.19497 -11.9278 -6.05617 GPRESSAVG: 43251000 11.8374 -7.36544 4.36229 -8.39162 30.5468 -12.4315 4.43226 -13.5862 -5.8366 TIMING: 43251000 CPU: 6625.18, 0.00856498/step Wall: 6625.18, 0.00856498/step, 16.057 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43251000 1821.6305 10419.3801 6884.5306 68.9128 -67604.1940 -643.7662 0.0000 0.0000 22052.9902 -27000.5159 311.6901 -49053.5061 -26836.8379 310.4685 252.8161 270.7996 311531.5218 12.1324 12.1826 LDB: ============= START OF LOAD BALANCING ============== 6628 LDB: ============== END OF LOAD BALANCING =============== 6628 LDB: =============== DONE WITH MIGRATION ================ 6628 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6628.34 LDB: Largest compute 1136 load 0.041979 is 14.0% of average load 0.300439 LDB: Average compute 0.010240 is 3.4% of average load 0.300439 LDB: TIME 6628.35 LOAD: AVG 0.300439 MAX 0.324823 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6628.35 LOAD: AVG 0.300439 MAX 0.324823 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6628.35 LOAD: AVG 0.300439 MAX 0.316664 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6628.35 LDB: =============== DONE WITH MIGRATION ================ 6628.35 Info: useSync: 1 useProxySync: 0 PRESSURE: 43251500 419.988 236.697 -35.1996 236.697 589.794 65.9402 -35.1996 65.9402 20.202 GPRESSURE: 43251500 554.923 182.151 -34.1165 62.0269 486.839 62.3889 49.0937 292.224 83.6681 PRESSAVG: 43251500 12.8915 -49.7099 31.088 -49.7099 -43.3994 -41.3484 31.088 -41.3484 -0.234458 GPRESSAVG: 43251500 14.0842 -51.7639 30.9765 -48.7635 -44.1799 -42.3278 33.0721 -38.7272 -1.72138 TIMING: 43251500 CPU: 6629.46, 0.00855422/step Wall: 6629.46, 0.00855422/step, 16.0356 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43251500 1848.4082 10314.9304 6882.5948 71.6501 -67688.8870 -573.6117 0.0000 0.0000 22133.0833 -27011.8321 312.8221 -49144.9153 -26840.0721 311.3911 343.3279 375.1433 312299.8828 -10.2475 -10.6057 PRESSURE: 43252000 184.312 7.89853 38.4009 7.89853 -133.239 -405.258 38.4009 -405.258 357.626 GPRESSURE: 43252000 360.874 -124.418 -83.2353 11.721 -261.383 -430.85 -36.2874 -112.881 384.207 PRESSAVG: 43252000 43.4193 -64.4138 -7.0999 -64.4138 -50.7577 14.6525 -7.0999 14.6525 -15.7879 GPRESSAVG: 43252000 42.4288 -62.6431 -7.037 -65.4876 -50.7231 15.3429 -6.8077 14.1846 -14.4351 TIMING: 43252000 CPU: 6633.7, 0.00847617/step Wall: 6633.7, 0.00847617/step, 15.8881 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43252000 1880.4308 10352.0986 6896.9578 69.3962 -67594.5637 -678.5908 0.0000 0.0000 22214.6608 -26859.6102 313.9751 -49074.2711 -26687.2584 311.2838 136.2332 161.2328 312192.5646 -7.7088 -7.5765 PRESSURE: 43252500 -150.842 246.616 -89.4334 246.616 -75.2678 305.435 -89.4334 305.435 -201.62 GPRESSURE: 43252500 -86.2603 -145.468 -92.6752 90.5027 19.3459 388.442 -31.1799 476.493 -327.794 PRESSAVG: 43252500 -33.9924 -40.3893 17.5654 -40.3893 45.4468 -33.3354 17.5654 -33.3354 -8.11563 GPRESSAVG: 43252500 -33.0973 -37.8457 19.0263 -39.0113 45.5883 -34.0438 17.1007 -33.007 -9.37938 TIMING: 43252500 CPU: 6637.94, 0.0084941/step Wall: 6637.94, 0.0084941/step, 15.9205 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43252500 1873.0876 10392.8698 6875.5554 88.4633 -67812.7996 -449.8192 0.0000 0.0000 21859.3926 -27173.2502 308.9538 -49032.6428 -27004.7880 311.4269 -142.5766 -131.5694 311949.1651 1.1129 1.0372 LDB: ============= START OF LOAD BALANCING ============== 6641.6 LDB: ============== END OF LOAD BALANCING =============== 6641.6 LDB: =============== DONE WITH MIGRATION ================ 6641.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6641.94 LDB: Largest compute 1136 load 0.038954 is 13.0% of average load 0.298676 LDB: Average compute 0.010227 is 3.4% of average load 0.298676 LDB: TIME 6641.94 LOAD: AVG 0.298676 MAX 0.321495 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6641.94 LOAD: AVG 0.298676 MAX 0.321495 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6641.95 LOAD: AVG 0.298676 MAX 0.314655 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6641.95 LDB: =============== DONE WITH MIGRATION ================ 6641.95 Info: useSync: 1 useProxySync: 0 PRESSURE: 43253000 169.689 81.9305 -118.24 81.9305 910.045 -63.3985 -118.24 -63.3985 -196.369 GPRESSURE: 43253000 236.607 22.3979 -18.0679 145.342 783.706 -57.4697 -308.239 -190.662 -38.6651 PRESSAVG: 43253000 -3.82755 -56.2975 -17.8189 -56.2975 46.8955 64.8081 -17.8189 64.8081 -16.6506 GPRESSAVG: 43253000 -4.02568 -58.695 -19.0847 -56.2478 46.8764 65.777 -17.0012 64.5305 -16.7668 TIMING: 43253000 CPU: 6642.18, 0.00846953/step Wall: 6642.18, 0.00846953/step, 15.8733 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43253000 1840.5233 10353.1009 6864.6536 82.8464 -67819.4033 -512.4430 0.0000 0.0000 22244.2684 -26946.4536 314.3935 -49190.7220 -26769.3945 311.5852 294.4551 327.2159 310128.9401 8.8058 8.6947 PRESSURE: 43253500 140.951 -85.5985 -117.564 -85.5985 -405.381 160.392 -117.564 160.392 -305.274 GPRESSURE: 43253500 -43.0179 29.5301 -28.7656 -226.306 -264.143 116.961 -106.989 232.981 -204.411 PRESSAVG: 43253500 -28.7914 -23.8582 31.1706 -23.8582 51.7841 24.7747 31.1706 24.7747 4.68983 GPRESSAVG: 43253500 -29.6751 -22.7969 32.5033 -23.2335 50.6787 25.1849 31.6723 27.8394 5.39719 TIMING: 43253500 CPU: 6646.43, 0.00850776/step Wall: 6646.43, 0.00850776/step, 15.9438 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43253500 1893.7169 10300.6629 6929.9488 89.0609 -67692.8745 -841.3447 0.0000 0.0000 22067.5285 -27253.3012 311.8956 -49320.8297 -27073.9809 310.6210 -189.9011 -170.5238 310475.3955 9.2275 8.8003 PRESSURE: 43254000 341.389 311.958 34.8553 311.958 28.1505 -376.547 34.8553 -376.547 293.882 GPRESSURE: 43254000 335.462 336.757 84.036 234.891 135.937 -197.566 -178.728 -53.1709 242.335 PRESSAVG: 43254000 -54.9678 6.89045 22.8421 6.89045 57.4507 40.631 22.8421 40.631 -20.2473 GPRESSAVG: 43254000 -54.9675 6.52102 21.5685 8.1115 57.4162 41.512 24.6994 39.5098 -20.4285 TIMING: 43254000 CPU: 6650.7, 0.00854218/step Wall: 6650.7, 0.00854218/step, 16.0071 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43254000 1862.7285 10356.0177 6914.4754 93.3012 -67917.7533 -589.7609 0.0000 0.0000 22097.0478 -27183.9436 312.3128 -49280.9914 -27003.4753 311.1935 221.1405 237.9109 309849.0105 -5.9215 -5.9932 LDB: ============= START OF LOAD BALANCING ============== 6655.23 LDB: ============== END OF LOAD BALANCING =============== 6655.23 LDB: =============== DONE WITH MIGRATION ================ 6655.24 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6655.58 LDB: Largest compute 2942 load 0.041027 is 13.6% of average load 0.302390 LDB: Average compute 0.010326 is 3.4% of average load 0.302390 LDB: TIME 6655.58 LOAD: AVG 0.30239 MAX 0.331044 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6655.58 LOAD: AVG 0.30239 MAX 0.331044 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6655.59 LOAD: AVG 0.30239 MAX 0.318819 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6655.59 LDB: =============== DONE WITH MIGRATION ================ 6655.59 Info: useSync: 1 useProxySync: 0 PRESSURE: 43254500 -315.277 320.435 -73.455 320.435 -494.005 -43.3236 -73.455 -43.3236 -1011.33 GPRESSURE: 43254500 -318.127 393.332 -91.9479 310.663 -391.683 -12.3723 -13.3549 -342.438 -992.483 PRESSAVG: 43254500 48.4889 1.01702 37.1569 1.01702 -10.9041 78.4572 37.1569 78.4572 24.7733 GPRESSAVG: 43254500 48.1818 0.948612 37.0418 0.593302 -9.40781 78.8072 35.0017 77.9084 25.4452 TIMING: 43254500 CPU: 6654.98, 0.00855001/step Wall: 6654.98, 0.00855001/step, 16.0206 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43254500 1947.8073 10353.9129 6852.0486 80.4998 -67983.2974 -668.3458 0.0000 0.0000 21947.5258 -27469.8486 310.1995 -49417.3745 -27293.2547 311.5125 -606.8691 -567.4312 310671.2476 20.7860 21.4064 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 90.6823 225.329 -317.846 225.329 194.453 40.3248 -317.846 40.3248 358.913 GPRESSURE: 43255000 174.179 180.797 -135.749 255.105 172.061 86.4514 -422.978 -32.209 373.309 PRESSAVG: 43255000 59.5154 -7.97212 34.1059 -7.97212 -44.0871 48.0306 34.1059 48.0306 18.3084 GPRESSAVG: 43255000 60.0558 -9.5265 33.422 -9.2401 -43.896 44.7964 32.8834 50.0069 17.9094 TIMING: 43255000 CPU: 6659.26, 0.00856418/step Wall: 6659.26, 0.00856418/step, 16.0459 hours remaining, 3838.585938 MB of memory 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 1872.1869 10433.8704 6871.6322 79.3629 -68163.3575 -420.3581 0.0000 0.0000 22098.7070 -27227.9562 312.3362 -49326.6632 -27058.4008 309.8565 214.6824 239.8498 311310.5455 11.2456 11.3564 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43255000 PRESSURE: 43255500 -845.773 40.4766 -83.6844 40.4766 139.905 -448.673 -83.6844 -448.673 277.051 GPRESSURE: 43255500 -740.323 170.543 111.272 7.60277 145.137 -433.335 -248.061 -103.954 142.819 PRESSAVG: 43255500 -27.2915 20.3757 14.8046 20.3757 -2.61621 44.2292 14.8046 44.2292 11.3649 GPRESSAVG: 43255500 -29.1195 22.7846 16.616 20.1072 -1.76764 43.1655 14.7111 46.9169 12.3169 TIMING: 43255500 CPU: 6663.54, 0.00856328/step Wall: 6663.54, 0.00856328/step, 16.0431 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43255500 1892.1550 10383.9706 6860.1386 74.8678 -67852.3846 -579.4310 0.0000 0.0000 22057.5382 -27163.1454 311.7544 -49220.6836 -26988.4303 311.3874 -142.9391 -150.7890 310960.1437 -6.1809 -6.1901 LDB: ============= START OF LOAD BALANCING ============== 6668.96 LDB: ============== END OF LOAD BALANCING =============== 6668.96 LDB: =============== DONE WITH MIGRATION ================ 6668.96 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6669.31 LDB: Largest compute 2926 load 0.039328 is 13.1% of average load 0.300535 LDB: Average compute 0.010266 is 3.4% of average load 0.300535 LDB: TIME 6669.31 LOAD: AVG 0.300535 MAX 0.330765 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6669.31 LOAD: AVG 0.300535 MAX 0.330765 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6669.32 LOAD: AVG 0.300535 MAX 0.316736 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6669.32 LDB: =============== DONE WITH MIGRATION ================ 6669.32 Info: useSync: 1 useProxySync: 0 PRESSURE: 43256000 78.5671 -570.472 158.971 -570.472 258.802 -263.491 158.971 -263.491 -171.507 GPRESSURE: 43256000 171.347 -562.833 216.251 -398.919 241.112 -323.657 391.721 -171.953 -188.095 PRESSAVG: 43256000 -49.5882 -9.58282 66.1952 -9.58282 -34.1827 -9.35977 66.1952 -9.35977 11.721 GPRESSAVG: 43256000 -47.8688 -9.77419 64.7676 -10.5406 -34.6747 -7.82528 66.2044 -9.62488 10.8333 TIMING: 43256000 CPU: 6667.86, 0.00863089/step Wall: 6667.86, 0.00863089/step, 16.1685 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43256000 1895.0798 10285.3066 6885.7719 82.2659 -67512.0773 -781.0300 0.0000 0.0000 21844.0969 -27300.5862 308.7376 -49144.6831 -27126.6312 310.2925 55.2872 74.7880 311583.0553 -24.0166 -23.9034 PRESSURE: 43256500 -737.11 186.823 303.217 186.823 289.039 175.615 303.217 175.615 722.022 GPRESSURE: 43256500 -444.004 190.786 151.928 -14.1619 225.843 327.963 142.9 222.876 523.053 PRESSAVG: 43256500 52.6465 -27.5537 6.70549 -27.5537 -27.8121 43.9601 6.70549 43.9601 3.45192 GPRESSAVG: 43256500 52.4814 -28.4524 5.03463 -28.3525 -27.959 44.999 7.32416 45.7687 4.82684 TIMING: 43256500 CPU: 6672.1, 0.00849221/step Wall: 6672.1, 0.00849221/step, 15.9076 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43256500 1825.6969 10281.9258 6870.4436 83.3461 -67736.5084 -572.5076 0.0000 0.0000 22171.1907 -27076.4129 313.3607 -49247.6036 -26902.6044 311.8013 91.3170 101.6306 310885.6141 9.4287 9.7831 PRESSURE: 43257000 -230.593 353.307 -104.728 353.307 111.697 154.87 -104.728 154.87 -761.941 GPRESSURE: 43257000 -177.193 363.928 -104.926 81.0311 156.935 144.112 -138.445 46.1202 -871.902 PRESSAVG: 43257000 -5.22373 23.8897 47.151 23.8897 38.9529 100.838 47.151 100.838 -8.20012 GPRESSAVG: 43257000 -4.07634 24.081 47.1687 23.424 39.6318 103.512 45.1189 100.997 -7.38758 TIMING: 43257000 CPU: 6676.34, 0.00847577/step Wall: 6676.34, 0.00847577/step, 15.8756 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43257000 1880.8798 10423.1348 6876.8149 83.5010 -67598.0828 -619.7536 0.0000 0.0000 21919.5180 -27033.9878 309.8036 -48953.5059 -26866.1044 311.6541 -293.6125 -297.3868 311620.4634 8.5097 9.3893 PRESSURE: 43257500 -211.958 -5.56665 -97.2224 -5.56665 72.4698 18.5389 -97.2224 18.5389 102.751 GPRESSURE: 43257500 7.9487 -28.0616 -82.687 -17.5529 -10.5362 -56.4522 -355.867 182.963 41.5579 PRESSAVG: 43257500 -69.4108 18.7698 9.91122 18.7698 25.6808 35.6413 9.91122 35.6413 -2.72024 GPRESSAVG: 43257500 -67.5814 19.7945 13.0233 20.4343 24.5798 35.9908 6.61496 34.2634 -3.76221 TIMING: 43257500 CPU: 6680.58, 0.00847808/step Wall: 6680.58, 0.00847808/step, 15.8787 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43257500 1845.2384 10287.2234 6853.1872 84.7750 -67916.4746 -393.0354 0.0000 0.0000 22056.8645 -27182.2214 311.7448 -49239.0859 -27005.0827 311.0877 -12.2457 12.9901 311705.2328 -15.4834 -15.5879 LDB: ============= START OF LOAD BALANCING ============== 6682.55 LDB: ============== END OF LOAD BALANCING =============== 6682.55 LDB: =============== DONE WITH MIGRATION ================ 6682.55 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6682.89 LDB: Largest compute 1260 load 0.041584 is 13.9% of average load 0.299926 LDB: Average compute 0.010218 is 3.4% of average load 0.299926 LDB: TIME 6682.9 LOAD: AVG 0.299926 MAX 0.328787 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6682.9 LOAD: AVG 0.299926 MAX 0.328787 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6682.9 LOAD: AVG 0.299926 MAX 0.31639 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6682.9 LDB: =============== DONE WITH MIGRATION ================ 6682.91 Info: useSync: 1 useProxySync: 0 PRESSURE: 43258000 -324.156 -92.3039 304.89 -92.3039 88.3435 -78.0011 304.89 -78.0011 228.092 GPRESSURE: 43258000 -309.227 -13.7316 149.565 -87.9643 70.2874 -94.4374 248.384 -23.9219 270.219 PRESSAVG: 43258000 -27.8513 11.5948 72.65 11.5948 26.5388 -48.5356 72.65 -48.5356 -2.65875 GPRESSAVG: 43258000 -27.5986 13.898 71.7903 10.325 27.1569 -47.9452 73.1101 -47.1192 -4.34225 TIMING: 43258000 CPU: 6684.82, 0.00847444/step Wall: 6684.82, 0.00847444/step, 15.8707 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43258000 1890.9325 10424.5896 6893.2480 87.0277 -67861.8254 -471.9417 0.0000 0.0000 22251.9379 -26786.0313 314.5019 -49037.9693 -26617.8469 311.9519 -2.5735 10.4267 311862.1954 -1.3238 -1.5947 PRESSURE: 43258500 600.94 10.3894 -63.1681 10.3894 100.309 467.684 -63.1681 467.684 286.897 GPRESSURE: 43258500 525.522 151.103 -5.35304 -68.7796 157.944 347.871 39.9205 352.277 448.463 PRESSAVG: 43258500 -7.47745 21.8908 24.9295 21.8908 -35.135 -45.213 24.9295 -45.213 2.56743 GPRESSAVG: 43258500 -7.14459 21.8356 25.1009 24.1642 -34.3406 -43.9804 28.8491 -45.3961 3.17666 TIMING: 43258500 CPU: 6689.06, 0.00849194/step Wall: 6689.06, 0.00849194/step, 15.9023 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43258500 1872.5486 10284.2223 6881.1160 86.1489 -67652.9419 -549.7157 0.0000 0.0000 22077.7712 -27000.8504 312.0403 -49078.6217 -26832.7721 312.4768 329.3821 377.3099 311790.1385 -13.3483 -12.7695 PRESSURE: 43259000 -289.357 -435.053 205.278 -435.053 -149.94 164.508 205.278 164.508 365.937 GPRESSURE: 43259000 -275.792 -199.796 152.64 -461.948 -116.44 139.669 21.6107 131.732 358.782 PRESSAVG: 43259000 66.3093 26.5125 9.25539 26.5125 -22.1931 -44.7596 9.25539 -44.7596 -13.9224 GPRESSAVG: 43259000 63.923 27.1875 7.65594 25.4329 -21.3322 -45.4294 9.39366 -43.7738 -14.687 TIMING: 43259000 CPU: 6693.29, 0.00845821/step Wall: 6693.29, 0.00845821/step, 15.838 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43259000 1866.2165 10433.3341 6851.4334 83.1006 -67646.3568 -634.5624 0.0000 0.0000 22157.4994 -26889.3352 313.1672 -49046.8346 -26713.4182 311.8533 -24.4532 -11.1497 312111.0308 10.0646 9.3013 LDB: ============= START OF LOAD BALANCING ============== 6696.11 LDB: ============== END OF LOAD BALANCING =============== 6696.11 LDB: =============== DONE WITH MIGRATION ================ 6696.11 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6696.45 LDB: Largest compute 3033 load 0.041827 is 13.9% of average load 0.300019 LDB: Average compute 0.010247 is 3.4% of average load 0.300019 LDB: TIME 6696.45 LOAD: AVG 0.300019 MAX 0.326918 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6696.45 LOAD: AVG 0.300019 MAX 0.326918 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6696.46 LOAD: AVG 0.300019 MAX 0.316353 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6696.46 LDB: =============== DONE WITH MIGRATION ================ 6696.46 Info: useSync: 1 useProxySync: 0 PRESSURE: 43259500 -654.661 484.091 -181.021 484.091 -396.83 -436.386 -181.021 -436.386 -777.344 GPRESSURE: 43259500 -498.226 354.692 -127.569 357.083 -492.099 -378.115 -82.6358 -238.639 -816.706 PRESSAVG: 43259500 4.28025 31.6569 -7.57351 31.6569 -12.3178 43.7386 -7.57351 43.7386 4.3029 GPRESSAVG: 43259500 3.56671 32.1212 -6.64776 30.0541 -11.3166 45.3314 -6.34671 45.6315 2.44386 TIMING: 43259500 CPU: 6697.54, 0.0084944/step Wall: 6697.54, 0.0084944/step, 15.9046 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43259500 1898.8136 10391.5382 6828.8474 83.2430 -67395.5232 -728.9292 0.0000 0.0000 22033.2869 -26888.7233 311.4116 -48922.0103 -26714.2129 312.3989 -609.6118 -602.3436 312387.2452 -1.2449 -1.7687 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 156.914 -116.262 -199.422 -116.262 121.437 291.908 -199.422 291.908 433.286 GPRESSURE: 43260000 174.4 -269.105 -162.071 -138.702 140.664 143.921 -112.702 128.139 415.903 PRESSAVG: 43260000 -37.8959 36.5134 16.4079 36.5134 10.6972 -35.2637 16.4079 -35.2637 -18.7466 GPRESSAVG: 43260000 -39.019 35.5649 16.2513 37.904 10.4059 -35.8788 16.7893 -36.8093 -17.2442 TIMING: 43260000 CPU: 6701.79, 0.00849771/step Wall: 6701.79, 0.00849771/step, 15.9096 hours remaining, 3838.585938 MB of memory 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 1881.4595 10401.7301 6856.7690 71.0933 -67783.8357 -430.4734 0.0000 0.0000 21985.8314 -27017.4257 310.7409 -49003.2571 -26844.1806 312.1930 237.2121 243.6555 309938.1459 -15.3151 -15.2858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43260000 PRESSURE: 43260500 -642.165 42.8624 -125.191 42.8624 -259.82 -51.3118 -125.191 -51.3118 -143.24 GPRESSURE: 43260500 -652.131 -11.809 -149.445 -27.1811 -252.708 -97.1486 -63.6063 -131.851 -92.2597 PRESSAVG: 43260500 0.909739 11.7616 -14.1902 11.7616 40.3076 -1.45809 -14.1902 -1.45809 -10.303 GPRESSAVG: 43260500 0.129869 11.3206 -14.7454 9.95519 41.2267 0.809897 -14.5621 -2.66837 -9.9022 TIMING: 43260500 CPU: 6706.04, 0.00851102/step Wall: 6706.04, 0.00851102/step, 15.9333 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43260500 1869.0088 10360.0547 6821.8787 82.1569 -67649.5618 -734.6336 0.0000 0.0000 21950.2368 -27300.8593 310.2378 -49251.0961 -27121.0254 311.2809 -348.4087 -332.3662 311234.3087 10.3048 10.4848 LDB: ============= START OF LOAD BALANCING ============== 6709.71 LDB: ============== END OF LOAD BALANCING =============== 6709.71 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6709.72 LDB: ============= START OF LOAD BALANCING ============== 6710.05 LDB: Largest compute 2942 load 0.040940 is 13.7% of average load 0.299199 LDB: Average compute 0.010247 is 3.4% of average load 0.299199 LDB: TIME 6710.06 LOAD: AVG 0.299199 MAX 0.322706 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6710.06 LOAD: AVG 0.299199 MAX 0.322706 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6710.06 LOAD: AVG 0.299199 MAX 0.315648 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6710.07 LDB: =============== DONE WITH MIGRATION ================ 6710.07 Info: useSync: 1 useProxySync: 0 PRESSURE: 43261000 -208.035 -48.4292 -163.544 -48.4292 -778.376 10.6828 -163.544 10.6828 16.5407 GPRESSURE: 43261000 -213.082 23.1388 -181.096 -63.4285 -784.075 135.908 18.8392 116.151 77.5089 PRESSAVG: 43261000 26.9352 -11.9071 9.9376 -11.9071 24.6782 -26.1527 9.9376 -26.1527 -2.67613 GPRESSAVG: 43261000 27.0469 -10.4127 10.7349 -7.64602 25.2085 -24.4379 9.53564 -26.3151 -1.85388 TIMING: 43261000 CPU: 6710.3, 0.0085071/step Wall: 6710.3, 0.0085071/step, 15.9248 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43261000 1911.3710 10344.3907 6789.8559 81.6511 -67603.5446 -702.6150 0.0000 0.0000 21863.4997 -27315.3911 309.0119 -49178.8909 -27143.3468 310.1669 -323.2900 -306.5494 312195.3370 16.3124 16.8005 PRESSURE: 43261500 -431.65 54.5958 26.5383 54.5958 103.161 -22.6879 26.5383 -22.6879 -708.065 GPRESSURE: 43261500 -155.621 32.8075 46.1591 -38.7386 6.68509 -180.688 100.806 -64.8752 -742.583 PRESSAVG: 43261500 -4.42088 47.6108 33.9755 47.6108 -8.61241 -31.125 33.9755 -31.125 -10.1362 GPRESSAVG: 43261500 -1.15085 47.9657 31.459 47.641 -8.39174 -31.7349 34.2394 -31.7539 -13.0209 TIMING: 43261500 CPU: 6714.53, 0.00847086/step Wall: 6714.53, 0.00847086/step, 15.8558 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43261500 1859.4968 10439.0232 6873.4807 85.5532 -67888.8187 -630.2024 0.0000 0.0000 22128.1265 -27133.3408 312.7520 -49261.4673 -26960.7009 310.2814 -345.5178 -297.1731 311484.1465 -7.7232 -7.5212 PRESSURE: 43262000 342.5 -49.0852 6.84677 -49.0852 -243.304 -111.908 6.84677 -111.908 115.764 GPRESSURE: 43262000 227.124 48.2441 -13.8172 90.26 -173.019 -61.2476 131.845 -185.432 145.721 PRESSAVG: 43262000 -6.87463 19.0738 45.7833 19.0738 -21.5754 -0.540017 45.7833 -0.540017 5.7274 GPRESSAVG: 43262000 -6.77026 21.1627 47.7769 17.8369 -22.1327 -0.66667 44.3388 -1.03069 7.38896 TIMING: 43262000 CPU: 6718.77, 0.00846865/step Wall: 6718.77, 0.00846865/step, 15.8505 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43262000 1799.7325 10424.0848 6877.8754 82.6912 -67630.6397 -653.4566 0.0000 0.0000 21951.0825 -27148.6299 310.2497 -49099.7124 -26984.9945 310.2069 71.6532 66.6088 310947.6155 -7.5742 -7.1713 LDB: ============= START OF LOAD BALANCING ============== 6723.28 LDB: ============== END OF LOAD BALANCING =============== 6723.28 LDB: =============== DONE WITH MIGRATION ================ 6723.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6723.62 LDB: Largest compute 2942 load 0.041174 is 13.7% of average load 0.300129 LDB: Average compute 0.010234 is 3.4% of average load 0.300129 LDB: TIME 6723.62 LOAD: AVG 0.300129 MAX 0.326061 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6723.62 LOAD: AVG 0.300129 MAX 0.326061 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6723.62 LOAD: AVG 0.300129 MAX 0.316388 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6723.63 LDB: =============== DONE WITH MIGRATION ================ 6723.63 Info: useSync: 1 useProxySync: 0 PRESSURE: 43262500 -48.7164 21.3556 -553.19 21.3556 -667.623 339.271 -553.19 339.271 -119.106 GPRESSURE: 43262500 -36.9993 -24.2419 -489.707 3.56018 -591.877 349.454 -477.313 199.088 -82.8779 PRESSAVG: 43262500 -24.0553 44.0155 -20.9747 44.0155 17.0384 -12.1393 -20.9747 -12.1393 24.0119 GPRESSAVG: 43262500 -23.1495 42.7245 -20.5807 44.2543 18.3354 -11.8405 -21.8941 -12.2016 25.7848 TIMING: 43262500 CPU: 6723.01, 0.0084877/step Wall: 6723.01, 0.0084877/step, 15.885 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43262500 1888.3432 10292.1719 6865.0021 81.1506 -67591.5727 -651.7550 0.0000 0.0000 22118.5343 -26998.1255 312.6165 -49116.6598 -26821.8259 311.2800 -278.4817 -237.2515 312872.4579 5.6650 6.9902 PRESSURE: 43263000 -168.584 -94.2943 -148.921 -94.2943 283.814 -254.74 -148.921 -254.74 12.0506 GPRESSURE: 43263000 -61.0506 -170.062 -241.316 3.51874 274.016 -279.851 -138.537 -338.959 -59.4586 PRESSAVG: 43263000 -56.3521 -32.2235 -7.42769 -32.2235 13.63 -32.7685 -7.42769 -32.7685 -15.3594 GPRESSAVG: 43263000 -55.3857 -31.196 -9.80488 -33.6778 10.6199 -32.7127 -7.22336 -31.7537 -15.637 TIMING: 43263000 CPU: 6727.24, 0.00846653/step Wall: 6727.24, 0.00846653/step, 15.8442 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43263000 1883.7076 10231.9065 6859.7928 75.7420 -67716.8784 -724.8344 0.0000 0.0000 22035.8918 -27354.6722 311.4484 -49390.5640 -27173.7042 310.0755 42.4268 51.1690 310548.3391 -19.3605 -20.1343 PRESSURE: 43263500 556.552 -160.147 49.6875 -160.147 157.977 56.7954 49.6875 56.7954 -273.177 GPRESSURE: 43263500 502.878 -203.018 44.1082 -262.302 208.539 -151.116 211.981 164.362 -249.853 PRESSAVG: 43263500 -43.4257 -1.21327 -4.27531 -1.21327 42.051 7.4328 -4.27531 7.4328 15.5064 GPRESSAVG: 43263500 -45.0737 -0.442609 -4.20234 -1.41884 42.1269 7.29029 -3.39667 7.21225 16.4433 TIMING: 43263500 CPU: 6731.51, 0.00853208/step Wall: 6731.51, 0.00853208/step, 15.9657 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43263500 1883.7443 10283.8893 6876.9719 78.8337 -67868.5803 -568.3447 0.0000 0.0000 21925.8681 -27387.6178 309.8934 -49313.4859 -27218.0725 309.1864 147.1173 153.8546 309881.0311 4.7106 4.4988 LDB: ============= START OF LOAD BALANCING ============== 6736.88 LDB: ============== END OF LOAD BALANCING =============== 6736.88 LDB: =============== DONE WITH MIGRATION ================ 6736.88 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6737.22 LDB: Largest compute 2942 load 0.038790 is 12.9% of average load 0.300199 LDB: Average compute 0.010248 is 3.4% of average load 0.300199 LDB: TIME 6737.22 LOAD: AVG 0.300199 MAX 0.327767 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6737.22 LOAD: AVG 0.300199 MAX 0.327767 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6737.22 LOAD: AVG 0.300199 MAX 0.315747 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6737.23 LDB: =============== DONE WITH MIGRATION ================ 6737.23 Info: useSync: 1 useProxySync: 0 PRESSURE: 43264000 193.565 136.095 173.438 136.095 401.139 317.523 173.438 317.523 235.253 GPRESSURE: 43264000 343.23 27.055 188.015 159.525 263.943 284.791 306.616 349.97 287.192 PRESSAVG: 43264000 -26.7476 -26.0128 30.5864 -26.0128 39.5509 58.8408 30.5864 58.8408 10.5853 GPRESSAVG: 43264000 -28.541 -28.911 32.6912 -23.2882 38.9131 60.2091 29.4754 58.8904 10.476 TIMING: 43264000 CPU: 6735.77, 0.00852239/step Wall: 6735.77, 0.00852239/step, 15.9463 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43264000 1846.9322 10421.1694 6905.5340 77.3435 -67877.4983 -549.2206 0.0000 0.0000 21908.7618 -27266.9780 309.6516 -49175.7397 -27102.2808 309.6733 276.6522 298.1212 309876.3333 7.7962 6.9494 PRESSURE: 43264500 438.139 260.135 4.76433 260.135 245.022 201.715 4.76433 201.715 440.703 GPRESSURE: 43264500 479.136 185.286 125.653 342.363 190.554 58.7568 -13.6018 381.477 449.763 PRESSAVG: 43264500 14.4883 -75.3644 9.43794 -75.3644 -2.85064 55.5973 9.43794 55.5973 16.7431 GPRESSAVG: 43264500 13.8751 -75.8929 7.19615 -74.0477 -2.53562 56.371 10.8133 56.5901 16.7877 TIMING: 43264500 CPU: 6740.02, 0.00848885/step Wall: 6740.02, 0.00848885/step, 15.8824 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43264500 1831.2242 10288.0836 6854.7917 101.8353 -67750.1804 -680.1332 0.0000 0.0000 21941.5408 -27412.8381 310.1149 -49354.3789 -27231.0963 310.2184 374.6210 373.1510 310025.6193 9.4603 9.3757 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 218.015 -334.687 -138.721 -334.687 130.037 10.5506 -138.721 10.5506 -399.771 GPRESSURE: 43265000 15.9195 -275.856 -181.672 -474.644 305.452 103.824 -234.039 -85.9519 -329.707 PRESSAVG: 43265000 9.20844 -20.3891 -59.818 -20.3891 1.00104 -14.7761 -59.818 -14.7761 -6.99817 GPRESSAVG: 43265000 10.5553 -19.676 -60.679 -22.0986 0.920504 -15.1264 -60.8057 -15.6349 -7.59381 TIMING: 43265000 CPU: 6744.28, 0.00852026/step Wall: 6744.28, 0.00852026/step, 15.94 hours remaining, 3838.585938 MB of memory 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 1855.4201 10215.7673 6880.2159 76.7931 -67776.4116 -612.5582 0.0000 0.0000 21901.2834 -27459.4901 309.5459 -49360.7734 -27285.1894 308.1512 -17.2397 -2.7785 310255.0262 1.0704 1.2940 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43265000 PRESSURE: 43265500 209.623 -29.3082 -388.609 -29.3082 -273.944 374.888 -388.609 374.888 123.531 GPRESSURE: 43265500 160.703 66.2784 -363.629 -107.805 -170.208 343.837 -222.557 416.943 119.509 PRESSAVG: 43265500 52.7227 -6.44306 30.2833 -6.44306 13.6054 -12.0797 30.2833 -12.0797 -5.90792 GPRESSAVG: 43265500 53.8876 -6.45988 30.0048 -4.00328 13.0778 -13.4342 32.5558 -12.175 -4.52896 TIMING: 43265500 CPU: 6748.54, 0.0085274/step Wall: 6748.54, 0.0085274/step, 15.9522 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43265500 1842.9177 10405.6434 6829.3330 81.6768 -67754.5952 -625.5678 0.0000 0.0000 22092.5450 -27128.0470 312.2491 -49220.5921 -26958.9724 310.3248 19.7364 36.6683 311478.5421 20.1400 20.8122 LDB: ============= START OF LOAD BALANCING ============== 6750.51 LDB: ============== END OF LOAD BALANCING =============== 6750.51 LDB: =============== DONE WITH MIGRATION ================ 6750.51 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6750.85 LDB: Largest compute 130 load 0.042798 is 14.2% of average load 0.301075 LDB: Average compute 0.010246 is 3.4% of average load 0.301075 LDB: TIME 6750.86 LOAD: AVG 0.301075 MAX 0.328158 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6750.86 LOAD: AVG 0.301075 MAX 0.328158 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6750.86 LOAD: AVG 0.301075 MAX 0.317266 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6750.86 LDB: =============== DONE WITH MIGRATION ================ 6750.87 Info: useSync: 1 useProxySync: 0 PRESSURE: 43266000 125.426 -392.141 -2.55509 -392.141 -127.863 -341.205 -2.55509 -341.205 -398.285 GPRESSURE: 43266000 50.6352 -197.688 -120.476 -155.389 -50.0567 -247.009 -40.1167 -451.464 -365.337 PRESSAVG: 43266000 70.9673 -3.06634 36.1858 -3.06634 -54.1539 -46.9576 36.1858 -46.9576 23.0338 GPRESSAVG: 43266000 71.1479 -1.5724 35.791 -3.5681 -53.0729 -46.2126 35.0582 -48.2481 22.8943 TIMING: 43266000 CPU: 6752.81, 0.008532/step Wall: 6752.81, 0.008532/step, 15.9596 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43266000 1896.6820 10328.7564 6865.4008 77.2146 -68031.1713 -470.4089 0.0000 0.0000 21999.5310 -27333.9954 310.9345 -49333.5264 -27160.5766 311.3009 -133.5742 -121.5862 309877.2843 13.2824 13.6564 PRESSURE: 43266500 115.783 -298.258 -175.089 -298.258 -165.696 154.131 -175.089 154.131 -66.9154 GPRESSURE: 43266500 102.005 -239.231 -130.774 -97.5555 -237.306 166.787 -190.152 31.47 -33.5917 PRESSAVG: 43266500 42.6456 -29.0322 32.1009 -29.0322 -100.811 -82.4122 32.1009 -82.4122 -11.3133 GPRESSAVG: 43266500 44.9708 -26.9247 30.5992 -26.8705 -100.845 -80.9227 30.2282 -80.4873 -11.9338 TIMING: 43266500 CPU: 6757.1, 0.00858083/step Wall: 6757.1, 0.00858083/step, 16.0497 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43266500 1847.0320 10302.4587 6815.1518 87.0187 -67581.0845 -823.4234 0.0000 0.0000 22020.4207 -27332.4259 311.2298 -49352.8467 -27163.4541 310.4436 -38.9426 -56.2978 310439.0305 -23.1595 -22.6027 PRESSURE: 43267000 -53.9351 333.46 248.485 333.46 -245.581 282.973 248.485 282.973 -524.003 GPRESSURE: 43267000 -100.429 418.711 253.133 284.743 -135.918 74.9943 322.111 233.552 -586.731 PRESSAVG: 43267000 74.224 -16.5552 55.2601 -16.5552 -53.3397 -10.9187 55.2601 -10.9187 14.2361 GPRESSAVG: 43267000 75.0236 -18.4104 56.7863 -17.0617 -52.784 -13.132 56.8627 -12.6381 15.0959 TIMING: 43267000 CPU: 6761.37, 0.00855619/step Wall: 6761.37, 0.00855619/step, 16.0024 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43267000 1859.8663 10196.2139 6848.4796 76.3735 -67702.5483 -730.9525 0.0000 0.0000 21977.0619 -27475.5055 310.6169 -49452.5674 -27305.3055 309.7573 -274.5062 -274.3596 311039.0247 11.7068 12.4452 LDB: ============= START OF LOAD BALANCING ============== 6764.2 LDB: ============== END OF LOAD BALANCING =============== 6764.2 LDB: =============== DONE WITH MIGRATION ================ 6764.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6764.55 LDB: Largest compute 2987 load 0.045133 is 15.0% of average load 0.300533 LDB: Average compute 0.010249 is 3.4% of average load 0.300533 LDB: TIME 6764.55 LOAD: AVG 0.300533 MAX 0.33027 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6764.55 LOAD: AVG 0.300533 MAX 0.33027 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6764.55 LOAD: AVG 0.300533 MAX 0.316969 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6764.56 LDB: =============== DONE WITH MIGRATION ================ 6764.56 Info: useSync: 1 useProxySync: 0 PRESSURE: 43267500 103.686 -23.6607 -106.677 -23.6607 435.105 117.173 -106.677 117.173 264.599 GPRESSURE: 43267500 191.988 45.3228 -90.4922 10.5827 253.362 258.251 -51.0792 241.506 405.883 PRESSAVG: 43267500 4.73787 -18.6379 18.2539 -18.6379 -1.14605 7.66059 18.2539 7.66059 -25.8562 GPRESSAVG: 43267500 5.81192 -19.9627 17.9658 -18.9624 -0.61618 8.5109 18.7316 7.97492 -27.4243 TIMING: 43267500 CPU: 6765.64, 0.00853579/step Wall: 6765.64, 0.00853579/step, 15.9631 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43267500 1861.8049 10279.2635 6839.1463 84.4910 -67856.3637 -605.1130 0.0000 0.0000 21713.7530 -27683.0181 306.8954 -49396.7711 -27518.9152 308.7676 267.7968 283.7445 309775.2580 -7.4215 -7.4095 PRESSURE: 43268000 -261.065 -52.2253 -72.2224 -52.2253 -718.811 -397.411 -72.2224 -397.411 -479.773 GPRESSURE: 43268000 -467.661 -13.1019 -17.2068 -124.569 -456.956 -266.402 -102.321 -161.649 -504.488 PRESSAVG: 43268000 26.4961 -21.5484 11.3108 -21.5484 -17.7942 -40.9542 11.3108 -40.9542 -4.21449 GPRESSAVG: 43268000 26.4573 -20.3438 12.4588 -23.2459 -17.7846 -42.7345 11.8806 -40.7516 -3.70443 TIMING: 43268000 CPU: 6769.87, 0.00845649/step Wall: 6769.87, 0.00845649/step, 15.8136 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43268000 1878.1261 10414.3733 6820.9147 72.0356 -67635.7620 -827.1806 0.0000 0.0000 21860.2087 -27417.2843 308.9654 -49277.4930 -27252.3027 308.8929 -486.5497 -476.3685 312683.7607 1.4958 1.6561 PRESSURE: 43268500 60.2507 -300.045 224.812 -300.045 658.589 -56.4543 224.812 -56.4543 401.143 GPRESSURE: 43268500 136.343 -318.308 158.523 -43.5971 452.908 -166.63 267.322 -57.4288 608.78 PRESSAVG: 43268500 -64.4546 -23.8131 -55.3367 -23.8131 58.5869 -17.3404 -55.3367 -17.3404 9.65187 GPRESSAVG: 43268500 -62.5681 -24.8931 -56.2225 -21.6021 59.4122 -18.4022 -56.557 -18.5893 10.7263 TIMING: 43268500 CPU: 6774.14, 0.00853705/step Wall: 6774.14, 0.00853705/step, 15.9631 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43268500 1907.3663 10386.7362 6835.7404 80.6972 -67600.5679 -694.1778 0.0000 0.0000 22058.6942 -27025.5115 311.7707 -49084.2057 -26855.2006 310.1039 373.3277 399.3438 312128.5497 1.2614 2.5235 LDB: ============= START OF LOAD BALANCING ============== 6777.81 LDB: ============== END OF LOAD BALANCING =============== 6777.81 LDB: =============== DONE WITH MIGRATION ================ 6777.81 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6778.15 LDB: Largest compute 1260 load 0.041615 is 13.9% of average load 0.299818 LDB: Average compute 0.010240 is 3.4% of average load 0.299818 LDB: TIME 6778.15 LOAD: AVG 0.299818 MAX 0.321786 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6778.15 LOAD: AVG 0.299818 MAX 0.321786 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6778.15 LOAD: AVG 0.299818 MAX 0.316235 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6778.16 LDB: =============== DONE WITH MIGRATION ================ 6778.16 Info: useSync: 1 useProxySync: 0 PRESSURE: 43269000 623.58 468.2 181.25 468.2 324.06 221.983 181.25 221.983 506.868 GPRESSURE: 43269000 573.257 323.391 16.8525 472.429 490.81 72.4232 -5.53907 171.213 440.295 PRESSAVG: 43269000 -67.6253 1.76475 -13.5896 1.76475 77.2348 -9.58742 -13.5896 -9.58742 9.23239 GPRESSAVG: 43269000 -66.4945 1.81476 -11.2427 2.09982 78.0743 -9.5188 -13.4373 -7.0974 9.32704 TIMING: 43269000 CPU: 6778.41, 0.00854434/step Wall: 6778.41, 0.00854434/step, 15.9755 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43269000 1839.0580 10320.7864 6924.3875 84.4816 -67867.4815 -721.7723 0.0000 0.0000 22023.9059 -27396.6344 311.2790 -49420.5403 -27222.4642 310.2510 484.8363 501.4542 309900.0033 6.2806 6.9690 PRESSURE: 43269500 397.596 116.488 -69.3984 116.488 326.989 139.53 -69.3984 139.53 -37.6249 GPRESSURE: 43269500 351.535 115.168 -114.994 151.952 362.109 22.4413 -93.7146 117.773 -31.0199 PRESSAVG: 43269500 63.423 -17.3334 -9.25433 -17.3334 -69.8241 -8.01372 -9.25433 -8.01372 -24.01 GPRESSAVG: 43269500 63.6283 -17.8306 -9.93093 -16.6092 -70.8009 -8.82332 -8.80105 -8.14483 -24.3061 TIMING: 43269500 CPU: 6782.68, 0.00853669/step Wall: 6782.68, 0.00853669/step, 15.96 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43269500 1879.5297 10374.0985 6910.1434 87.5604 -67902.1334 -545.0914 0.0000 0.0000 21883.4324 -27312.4603 309.2936 -49195.8928 -27151.6322 309.7844 228.9869 227.5415 311775.0903 -10.1370 -10.4929 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 155.222 -162.653 -172.677 -162.653 -508.353 -79.4655 -172.677 -79.4655 -288.974 GPRESSURE: 43270000 73.5494 -114.729 -194.694 -74.2863 -352.849 42.3968 -69.0644 223.064 -234.962 PRESSAVG: 43270000 31.5199 26.516 9.05233 26.516 -6.68135 -38.336 9.05233 -38.336 11.563 GPRESSAVG: 43270000 30.829 25.3684 11.0261 25.8303 -7.90028 -35.5128 8.71434 -37.4844 13.2371 TIMING: 43270000 CPU: 6786.92, 0.00848585/step Wall: 6786.92, 0.00848585/step, 15.8638 hours remaining, 3838.585938 MB of memory 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 1927.4513 10413.7678 6886.8560 83.1845 -67806.2387 -618.0484 0.0000 0.0000 21807.4046 -27305.6229 308.2191 -49113.0275 -27138.6686 309.9864 -214.0350 -171.4204 311294.7914 12.1339 12.0553 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43270000 LDB: ============= START OF LOAD BALANCING ============== 6791.45 LDB: ============== END OF LOAD BALANCING =============== 6791.45 LDB: =============== DONE WITH MIGRATION ================ 6791.45 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6791.8 LDB: Largest compute 2926 load 0.040295 is 13.3% of average load 0.302032 LDB: Average compute 0.010266 is 3.4% of average load 0.302032 LDB: TIME 6791.8 LOAD: AVG 0.302032 MAX 0.327671 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6791.8 LOAD: AVG 0.302032 MAX 0.327671 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6791.8 LOAD: AVG 0.302032 MAX 0.318468 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6791.81 LDB: =============== DONE WITH MIGRATION ================ 6791.81 Info: useSync: 1 useProxySync: 0 PRESSURE: 43270500 121.08 59.7271 83.6504 59.7271 -601.206 -108.567 83.6504 -108.567 778.543 GPRESSURE: 43270500 57.9809 93.0416 -27.1394 135.902 -536.174 105.482 41.5295 -16.076 764.327 PRESSAVG: 43270500 -20.9791 25.8424 -25.5804 25.8424 94.2482 16.2718 -25.5804 16.2718 23.749 GPRESSAVG: 43270500 -21.1596 27.8289 -26.0868 26.2901 93.448 14.3264 -25.9643 14.5951 22.7595 TIMING: 43270500 CPU: 6791.2, 0.00855736/step Wall: 6791.2, 0.00855736/step, 15.9963 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43270500 1849.2647 10325.1182 6890.6752 78.8970 -67803.1460 -691.8709 0.0000 0.0000 22060.7757 -27290.2860 311.8001 -49351.0617 -27116.9014 310.6047 99.4723 95.3780 310332.7059 32.3394 31.6826 PRESSURE: 43271000 380.721 412.153 316.508 412.153 459.056 147.486 316.508 147.486 287.441 GPRESSURE: 43271000 477.679 385.257 240.198 460.506 356.417 46.0004 207.191 144.967 304.33 PRESSAVG: 43271000 -86.2124 -32.7992 -5.23392 -32.7992 72.5842 79.5909 -5.23392 79.5909 -29.8794 GPRESSAVG: 43271000 -88.1418 -33.3291 -4.62857 -33.8563 74.3208 80.5092 -5.25354 79.4066 -31.3929 TIMING: 43271000 CPU: 6795.45, 0.0085033/step Wall: 6795.45, 0.0085033/step, 15.8941 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43271000 1879.2850 10410.2908 6904.0003 94.2729 -67773.1303 -656.8865 0.0000 0.0000 21956.4541 -27185.7137 310.3257 -49142.1678 -27011.0737 310.8033 375.7394 379.4752 311218.6276 -14.5025 -15.0713 PRESSURE: 43271500 -696.184 7.4863 158.54 7.4863 -486.43 -101.958 158.54 -101.958 67.4944 GPRESSURE: 43271500 -734.916 -12.2797 24.0958 -42.2547 -306.467 -92.2004 172.509 -100.088 -38.9257 PRESSAVG: 43271500 -17.2946 40.1567 -6.81657 40.1567 40.7582 4.93399 -6.81657 4.93399 19.5331 GPRESSAVG: 43271500 -19.0683 40.6558 -7.73986 35.4757 40.365 5.46724 -6.99694 4.55144 18.2618 TIMING: 43271500 CPU: 6799.69, 0.00847365/step Wall: 6799.69, 0.00847365/step, 15.8375 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43271500 1860.5079 10567.7099 6863.0714 86.9667 -67621.2469 -825.9859 0.0000 0.0000 22010.4874 -27058.4894 311.0894 -49068.9768 -26892.6912 311.0723 -371.7066 -360.1029 310665.4633 14.3322 13.1862 LDB: ============= START OF LOAD BALANCING ============== 6805.08 LDB: ============== END OF LOAD BALANCING =============== 6805.08 LDB: =============== DONE WITH MIGRATION ================ 6805.09 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6805.43 LDB: Largest compute 130 load 0.041247 is 13.7% of average load 0.301291 LDB: Average compute 0.010294 is 3.4% of average load 0.301291 LDB: TIME 6805.43 LOAD: AVG 0.301291 MAX 0.332768 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6805.43 LOAD: AVG 0.301291 MAX 0.332768 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6805.43 LOAD: AVG 0.301291 MAX 0.317811 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6805.43 LDB: =============== DONE WITH MIGRATION ================ 6805.44 Info: useSync: 1 useProxySync: 0 PRESSURE: 43272000 -166.852 89.0968 19.95 89.0968 -669.206 117.837 19.95 117.837 -505.333 GPRESSURE: 43272000 -196.714 44.2057 -81.4038 160.721 -431.093 56.1147 -53.4092 7.87285 -729.299 PRESSAVG: 43272000 20.7607 0.57126 -38.9024 0.57126 48.2638 -21.4061 -38.9024 -21.4061 -4.80305 GPRESSAVG: 43272000 21.8341 -1.95428 -37.9619 0.630747 47.9096 -20.4721 -38.1775 -23.5652 -6.31314 TIMING: 43272000 CPU: 6803.97, 0.00856419/step Wall: 6803.97, 0.0085642/step, 16.0055 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43272000 1959.5607 10368.1923 6846.2777 90.4475 -67708.4041 -802.7655 0.0000 0.0000 22051.2208 -27195.4705 311.6651 -49246.6913 -27019.4470 311.6821 -447.1302 -452.3688 310264.9692 21.4071 21.1435 PRESSURE: 43272500 567.832 -161.916 180.326 -161.916 -61.4405 246.992 180.326 246.992 9.58451 GPRESSURE: 43272500 632.693 -299.897 185.163 -134.095 -113.14 174.275 299.635 376.763 36.4505 PRESSAVG: 43272500 13.7093 0.055567 5.03157 0.055567 20.8004 -21.6454 5.03157 -21.6454 -22.5992 GPRESSAVG: 43272500 13.6901 -1.22201 6.75936 0.113615 19.9166 -21.6457 4.36512 -19.2606 -20.3544 TIMING: 43272500 CPU: 6808.22, 0.00849/step Wall: 6808.22, 0.00848999/step, 15.8657 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43272500 1852.2567 10307.0986 6851.1858 91.6840 -67731.0836 -608.2138 0.0000 0.0000 22233.5160 -27003.5564 314.2416 -49237.0724 -26820.5419 312.0213 171.9921 185.3346 311471.5333 3.9702 4.4174 PRESSURE: 43273000 774.624 320.069 -346.924 320.069 701.807 -481.68 -346.924 -481.68 197.741 GPRESSURE: 43273000 652.077 323.191 -203.401 295.433 749.915 -404.183 -262.432 -558.602 308.502 PRESSAVG: 43273000 3.72759 14.2536 -49.5165 14.2536 49.0263 -1.58771 -49.5165 -1.58771 -23.1104 GPRESSAVG: 43273000 4.78382 13.3236 -48.5502 10.5132 49.9426 -3.32992 -50.8039 -2.19283 -24.5049 TIMING: 43273000 CPU: 6812.46, 0.00849256/step Wall: 6812.46, 0.00849257/step, 15.8693 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43273000 1873.0551 10393.3195 6840.8824 72.7115 -67983.7834 -341.9195 0.0000 0.0000 21833.0610 -27312.6735 308.5817 -49145.7345 -27148.4127 311.5726 558.0573 570.1647 309888.1576 9.8811 10.0738 PRESSURE: 43273500 -253.7 63.932 -36.9755 63.932 264.513 205.681 -36.9755 205.681 -191.041 GPRESSURE: 43273500 -205.84 57.417 -97.5966 -101.087 317.412 170.982 114.941 190.394 -245.482 PRESSAVG: 43273500 -60.4096 68.5015 -6.50232 68.5015 46.358 -67.0125 -6.50232 -67.0125 -18.6359 GPRESSAVG: 43273500 -60.7913 65.9351 -6.56918 68.4052 43.0512 -66.2286 -5.17133 -69.1733 -15.6755 TIMING: 43273500 CPU: 6816.69, 0.00846217/step Wall: 6816.69, 0.00846217/step, 15.8113 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43273500 1898.8950 10228.2953 6861.8132 90.6648 -67863.2945 -489.2322 0.0000 0.0000 22226.0985 -27046.7599 314.1367 -49272.8584 -26878.1881 310.6765 -60.0759 -44.6368 310939.8809 -10.8959 -11.1385 LDB: ============= START OF LOAD BALANCING ============== 6818.66 LDB: ============== END OF LOAD BALANCING =============== 6818.66 LDB: =============== DONE WITH MIGRATION ================ 6818.66 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6819 LDB: Largest compute 130 load 0.040190 is 13.4% of average load 0.300581 LDB: Average compute 0.010257 is 3.4% of average load 0.300581 LDB: TIME 6819.01 LOAD: AVG 0.300581 MAX 0.328531 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6819.01 LOAD: AVG 0.300581 MAX 0.328531 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6819.01 LOAD: AVG 0.300581 MAX 0.31708 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6819.01 LDB: =============== DONE WITH MIGRATION ================ 6819.02 Info: useSync: 1 useProxySync: 0 PRESSURE: 43274000 -165.216 -244.696 -4.3981 -244.696 153.702 192.063 -4.3981 192.063 -124.902 GPRESSURE: 43274000 -284.671 -83.6308 64.8628 11.2469 200.67 13.2509 25.3398 169.57 5.78131 PRESSAVG: 43274000 21.265 87.0775 53.1402 87.0775 24.7652 16.0059 53.1402 16.0059 -5.18238 GPRESSAVG: 43274000 20.5707 86.3017 52.4357 84.7002 23.8303 16.6924 54.8073 17.6879 -5.09359 TIMING: 43274000 CPU: 6820.95, 0.00851778/step Wall: 6820.95, 0.00851778/step, 15.9141 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43274000 1838.3550 10345.9011 6849.1083 79.9820 -68055.0120 -585.2487 0.0000 0.0000 21884.9701 -27641.9441 309.3153 -49526.9142 -27471.4230 310.7951 -45.4722 -26.0731 310316.1238 13.6159 13.1025 PRESSURE: 43274500 -597.939 -96.031 248.171 -96.031 -191.233 -49.349 248.171 -49.349 235.222 GPRESSURE: 43274500 -368.038 -18.614 134.969 -101.619 -305.854 121.698 172.36 -17.0421 118.487 PRESSAVG: 43274500 -41.2838 81.278 -24.5386 81.278 9.9199 -31.6807 -24.5386 -31.6807 2.71819 GPRESSAVG: 43274500 -40.6884 80.4497 -24.1539 81.6233 7.90167 -31.4443 -23.6074 -33.6379 2.75994 TIMING: 43274500 CPU: 6825.23, 0.0085519/step Wall: 6825.23, 0.0085519/step, 15.9766 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43274500 1863.8912 10329.2732 6840.9743 82.9758 -67457.5280 -829.6736 0.0000 0.0000 21917.7895 -27252.2976 309.7792 -49170.0871 -27079.1988 309.3842 -184.6502 -185.1350 310585.6456 -9.5486 -10.0089 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 -24.6978 -52.1809 290.727 -52.1809 739.022 -61.1028 290.727 -61.1028 358.301 GPRESSURE: 43275000 123.662 -42.7508 282.18 70.7068 601.626 137.836 325.01 -158.639 371.319 PRESSAVG: 43275000 -96.4491 17.3679 -14.8862 17.3679 68.2658 -12.3918 -14.8862 -12.3918 4.75612 GPRESSAVG: 43275000 -96.1726 15.7435 -16.2398 18.0276 67.4767 -14.7562 -14.6602 -11.9337 6.60884 TIMING: 43275000 CPU: 6829.53, 0.00860539/step Wall: 6829.53, 0.00860539/step, 16.0754 hours remaining, 3838.585938 MB of memory 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 1888.4545 10286.1650 6860.0937 74.4725 -68169.8035 -359.1848 0.0000 0.0000 21726.1586 -27693.6439 307.0707 -49419.8025 -27522.8522 309.8410 357.5416 365.5359 309341.8850 -7.8091 -7.3624 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43275000 LDB: ============= START OF LOAD BALANCING ============== 6832.35 LDB: ============== END OF LOAD BALANCING =============== 6832.35 LDB: =============== DONE WITH MIGRATION ================ 6832.36 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6832.69 LDB: Largest compute 3088 load 0.041191 is 13.7% of average load 0.301332 LDB: Average compute 0.010276 is 3.4% of average load 0.301332 LDB: TIME 6832.7 LOAD: AVG 0.301332 MAX 0.336842 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6832.7 LOAD: AVG 0.301332 MAX 0.336842 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6832.7 LOAD: AVG 0.301332 MAX 0.317561 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6832.7 LDB: =============== DONE WITH MIGRATION ================ 6832.71 Info: useSync: 1 useProxySync: 0 PRESSURE: 43275500 -193.266 29.6307 -36.2678 29.6307 -427.033 129.583 -36.2678 129.583 -312.699 GPRESSURE: 43275500 -148.095 -52.3713 -70.8866 170.549 -409.895 226.544 -115.939 46.4758 -341.286 PRESSAVG: 43275500 -90.6042 78.8884 -14.5095 78.8884 45.412 14.3747 -14.5095 14.3747 -25.3675 GPRESSAVG: 43275500 -92.3402 78.5101 -13.2968 78.2841 47.0417 15.7239 -14.7345 13.0395 -23.7089 TIMING: 43275500 CPU: 6833.82, 0.00857081/step Wall: 6833.82, 0.00857081/step, 16.0096 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43275500 1890.1442 10469.1420 6845.3106 72.7899 -67992.0707 -712.0253 0.0000 0.0000 22008.6899 -27418.0195 311.0640 -49426.7093 -27255.4161 310.0131 -310.9991 -299.7586 309330.9568 -23.5199 -23.0025 PRESSURE: 43276000 -232.806 -100.709 -156.467 -100.709 -330.088 185.323 -156.467 185.323 95.9067 GPRESSURE: 43276000 -119.954 82.0364 -39.7312 -15.976 -438.69 325.153 -308.578 168.308 203.408 PRESSAVG: 43276000 -55.2585 39.9404 10.5955 39.9404 98.4417 20.8221 10.5955 20.8221 16.1784 GPRESSAVG: 43276000 -53.821 41.6939 10.2946 38.6048 97.208 20.7914 9.5203 20.3557 18.0058 TIMING: 43276000 CPU: 6838.07, 0.00850286/step Wall: 6838.07, 0.00850286/step, 15.8815 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43276000 1909.9576 10297.3304 6897.8676 81.6757 -68108.4194 -627.9889 0.0000 0.0000 21877.5407 -27672.0363 309.2103 -49549.5770 -27503.1635 310.2816 -155.6626 -118.4119 309214.4357 19.7872 20.4643 PRESSURE: 43276500 -464.527 -267.014 -48.3052 -267.014 -11.0929 318.168 -48.3052 318.168 5.76973 GPRESSURE: 43276500 -350.774 -121.195 -45.0277 -359.244 105.876 193.304 -42.4179 383.825 -92.5802 PRESSAVG: 43276500 -104.727 53.1829 -58.5918 53.1829 72.3327 -59.8343 -58.5918 -59.8343 -12.3291 GPRESSAVG: 43276500 -103.79 55.6197 -56.1614 53.433 73.751 -59.1488 -58.2669 -59.6604 -13.4275 TIMING: 43276500 CPU: 6842.42, 0.00869412/step Wall: 6842.42, 0.00869412/step, 16.2375 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43276500 1903.9737 10306.4436 6881.1482 83.8932 -67981.7926 -656.7517 0.0000 0.0000 21770.8000 -27692.2854 307.7017 -49463.0854 -27521.7832 308.8656 -156.6169 -112.4927 310681.6473 -14.9078 -14.4889 LDB: ============= START OF LOAD BALANCING ============== 6846.1 LDB: ============== END OF LOAD BALANCING =============== 6846.1 LDB: =============== DONE WITH MIGRATION ================ 6846.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6846.45 LDB: Largest compute 130 load 0.040015 is 13.3% of average load 0.300911 LDB: Average compute 0.010281 is 3.4% of average load 0.300911 LDB: TIME 6846.45 LOAD: AVG 0.300911 MAX 0.326889 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6846.45 LOAD: AVG 0.300911 MAX 0.326889 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6846.45 LOAD: AVG 0.300911 MAX 0.317403 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6846.46 LDB: =============== DONE WITH MIGRATION ================ 6846.46 Info: useSync: 1 useProxySync: 0 PRESSURE: 43277000 -192.736 392.496 86.5613 392.496 -431.805 -3.46335 86.5613 -3.46335 302.24 GPRESSURE: 43277000 -247.459 328.457 179.173 577.536 -247.067 -177.573 -56.8669 31.8606 203.926 PRESSAVG: 43277000 -96.9934 -10.1551 -3.19584 -10.1551 92.9638 61.373 -3.19584 61.373 32.6577 GPRESSAVG: 43277000 -96.4559 -9.36711 -2.24233 -11.0906 92.2457 62.315 -3.78826 61.1051 31.8043 TIMING: 43277000 CPU: 6846.69, 0.00854815/step Wall: 6846.69, 0.00854815/step, 15.9637 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43277000 1850.5747 10319.4830 6926.4029 66.1741 -68043.3643 -576.8133 0.0000 0.0000 22120.2068 -27337.3361 312.6401 -49457.5429 -27173.4042 310.3040 -107.4336 -96.8664 311513.8942 9.5427 9.1980 PRESSURE: 43277500 -252.28 -14.5045 -19.7064 -14.5045 192.441 -425.388 -19.7064 -425.388 -732.387 GPRESSURE: 43277500 -111.33 163.805 30.8376 154.494 235.122 -257.078 -19.8191 -473.698 -832.793 PRESSAVG: 43277500 -45.3132 39.7633 -48.3853 39.7633 47.4418 40.5658 -48.3853 40.5658 5.66109 GPRESSAVG: 43277500 -47.7176 39.4897 -49.1578 38.4017 48.3722 39.8644 -47.4947 39.988 4.43054 TIMING: 43277500 CPU: 6850.93, 0.00848572/step Wall: 6850.93, 0.00848572/step, 15.8459 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43277500 1885.0288 10414.8508 6842.7023 82.4238 -67646.1150 -656.6641 0.0000 0.0000 21945.0191 -27132.7544 310.1641 -49077.7735 -26970.2707 310.5605 -264.0753 -236.3337 311401.2650 2.5966 1.6950 PRESSURE: 43278000 -376.819 -135.104 -109.771 -135.104 -228.045 -233.164 -109.771 -233.164 348.529 GPRESSURE: 43278000 -241.515 -126.294 -73.2441 -156.647 -211.781 -172.02 -34.2094 -352.572 253.271 PRESSAVG: 43278000 -107.887 87.1583 -1.00077 87.1583 92.5468 -3.50859 -1.00077 -3.50859 -32.9209 GPRESSAVG: 43278000 -107.452 87.2913 -0.961384 89.333 90.5967 -1.87554 -0.821351 -4.10172 -30.781 TIMING: 43278000 CPU: 6855.18, 0.00848668/step Wall: 6855.18, 0.00848668/step, 15.8465 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43278000 1867.6302 10267.7768 6947.2263 88.0337 -67866.0309 -713.9298 0.0000 0.0000 22005.3290 -27403.9645 311.0165 -49409.2936 -27221.8722 310.9375 -85.4448 -66.6754 310828.7719 -16.0871 -15.8788 LDB: ============= START OF LOAD BALANCING ============== 6859.7 LDB: ============== END OF LOAD BALANCING =============== 6859.7 LDB: =============== DONE WITH MIGRATION ================ 6859.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6860.04 LDB: Largest compute 2942 load 0.046716 is 15.5% of average load 0.300767 LDB: Average compute 0.010272 is 3.4% of average load 0.300767 LDB: TIME 6860.04 LOAD: AVG 0.300767 MAX 0.32821 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6860.05 LOAD: AVG 0.300767 MAX 0.32821 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6860.05 LOAD: AVG 0.300767 MAX 0.317067 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6860.05 LDB: =============== DONE WITH MIGRATION ================ 6860.05 Info: useSync: 1 useProxySync: 0 PRESSURE: 43278500 -429.347 -43.8246 -83.8576 -43.8246 -311.565 -23.1023 -83.8576 -23.1023 129.79 GPRESSURE: 43278500 -256.008 143.972 -202.682 -24.2859 -389.924 -30.7417 56.516 131.921 81.2075 PRESSAVG: 43278500 -26.8861 -20.6644 -43.762 -20.6644 3.8496 12.0984 -43.762 12.0984 24.7509 GPRESSAVG: 43278500 -26.1315 -19.9687 -44.6276 -21.9693 6.47693 15.4386 -44.2538 10.6256 23.6148 TIMING: 43278500 CPU: 6859.44, 0.00852831/step Wall: 6859.44, 0.00852831/step, 15.9231 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43278500 1860.6905 10253.5375 6836.2467 86.7289 -67559.6867 -935.5876 0.0000 0.0000 21769.0298 -27689.0409 307.6767 -49458.0707 -27511.0955 308.9842 -203.7075 -188.2415 310170.3808 0.5715 1.3201 PRESSURE: 43279000 -377.022 -365.356 -194.608 -365.356 -648.17 122.088 -194.608 122.088 231.843 GPRESSURE: 43279000 -343.446 -225.507 -32.2054 -231.494 -620.176 169.144 -181.985 18.1961 183.728 PRESSAVG: 43279000 20.41 -50.4485 -85.7139 -50.4485 93.2168 25.5442 -85.7139 25.5442 29.9335 GPRESSAVG: 43279000 20.5898 -48.7455 -83.7186 -50.4324 93.4848 24.1127 -85.4732 26.4154 30.1788 TIMING: 43279000 CPU: 6863.71, 0.00854274/step Wall: 6863.71, 0.00854274/step, 15.9488 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43279000 1807.8081 10321.4427 6922.8293 75.9867 -67714.9853 -862.4652 0.0000 0.0000 21857.8211 -27591.5626 308.9316 -49449.3837 -27427.7516 308.6119 -264.4496 -259.9649 310029.7019 47.8534 48.0845 PRESSURE: 43279500 -20.1909 98.8881 59.6667 98.8881 -61.4201 114.382 59.6667 114.382 -446.887 GPRESSURE: 43279500 -183.973 277.836 -21.7292 52.8757 -97.5493 217.317 115.243 104.42 -216.35 PRESSAVG: 43279500 0.91035 -14.0143 3.39981 -14.0143 -23.6074 38.9673 3.39981 38.9673 39.0391 GPRESSAVG: 43279500 2.45322 -15.5451 1.84708 -12.9445 -24.5673 39.1392 3.86907 38.5621 37.6574 TIMING: 43279500 CPU: 6867.98, 0.0085446/step Wall: 6867.98, 0.0085446/step, 15.9511 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43279500 1861.3794 10464.1438 6897.8337 84.7569 -67950.7717 -645.3423 0.0000 0.0000 21735.8105 -27552.1898 307.2072 -49288.0003 -27391.8803 308.6382 -176.1662 -165.9573 311455.5591 5.4473 5.1811 LDB: ============= START OF LOAD BALANCING ============== 6873.36 LDB: ============== END OF LOAD BALANCING =============== 6873.36 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6873.36 LDB: ============= START OF LOAD BALANCING ============== 6873.7 LDB: Largest compute 130 load 0.039784 is 13.3% of average load 0.299823 LDB: Average compute 0.010237 is 3.4% of average load 0.299823 LDB: TIME 6873.7 LOAD: AVG 0.299823 MAX 0.322683 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6873.71 LOAD: AVG 0.299823 MAX 0.322683 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6873.71 LOAD: AVG 0.299823 MAX 0.316051 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6873.71 LDB: =============== DONE WITH MIGRATION ================ 6873.71 Info: useSync: 1 useProxySync: 0 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 217.222 -139.868 -125.522 -139.868 844.94 147.331 -125.522 147.331 494.773 GPRESSURE: 43280000 159.552 113.586 -309.626 -129.795 943.912 317.109 -188.668 159.943 505.238 PRESSAVG: 43280000 -97.6698 20.7236 -7.39066 20.7236 25.3259 -21.9683 -7.39066 -21.9683 30.157 GPRESSAVG: 43280000 -98.4056 22.9005 -7.16825 19.6422 26.4041 -22.137 -6.77553 -20.7293 32.7495 TIMING: 43280000 CPU: 6872.26, 0.0085606/step Wall: 6872.26, 0.0085606/step, 15.9798 hours remaining, 3838.585938 MB of memory 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 1911.4594 10282.1260 6922.1400 81.9669 -68139.5518 -468.7760 0.0000 0.0000 21780.4676 -27630.1680 307.8383 -49410.6355 -27459.0325 308.9349 518.9785 536.2340 310350.5887 -14.0623 -13.0840 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43280000 PRESSURE: 43280500 1097.48 -185.974 -449.56 -185.974 206.192 -12.0236 -449.56 -12.0236 505.208 GPRESSURE: 43280500 1024.19 116.818 -296.616 -54.3209 344.923 -56.4856 -482.341 -80.1695 545.723 PRESSAVG: 43280500 47.8276 -6.38649 28.3382 -6.38649 -55.5593 -33.9476 28.3382 -33.9476 4.0448 GPRESSAVG: 43280500 47.8967 -6.75186 26.6686 -6.5069 -54.1737 -33.7567 29.4962 -33.8452 4.1717 TIMING: 43280500 CPU: 6876.52, 0.00851604/step Wall: 6876.52, 0.00851604/step, 15.8954 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43280500 1855.6464 10298.9418 6865.5897 83.2953 -68001.6011 -468.5569 0.0000 0.0000 21913.8430 -27452.8419 309.7234 -49366.6849 -27286.7896 308.9276 602.9594 638.2785 309993.8450 -1.2290 -0.7018 PRESSURE: 43281000 38.0308 118.35 29.0449 118.35 -132.086 34.6969 29.0449 34.6969 189.187 GPRESSURE: 43281000 152.694 55.8235 109.58 173.252 -107.491 0.166954 -33.0625 -244.005 134.408 PRESSAVG: 43281000 -64.5839 1.64192 46.6704 1.64192 54.5225 -22.8465 46.6704 -22.8465 -2.77731 GPRESSAVG: 43281000 -63.991 1.37436 47.7917 2.37882 53.1342 -24.0681 46.4458 -22.7033 -2.26305 TIMING: 43281000 CPU: 6880.78, 0.00851442/step Wall: 6880.78, 0.00851442/step, 15.8912 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43281000 1874.8735 10357.7759 6903.9261 94.5491 -67821.7486 -562.1982 0.0000 0.0000 21833.5826 -27319.2396 308.5890 -49152.8222 -27158.4893 310.4813 31.7104 59.8700 310291.8045 -4.2796 -4.3733 PRESSURE: 43281500 -511.582 -33.1126 -60.6378 -33.1126 -187.337 -19.4375 -60.6378 -19.4375 -65.35 GPRESSURE: 43281500 -438.719 -227.416 -44.7697 54.1844 -3.87541 12.5489 -84.0113 195.474 -228.881 PRESSAVG: 43281500 32.7423 2.28226 -15.8092 2.28226 -63.3215 -23.7964 -15.8092 -23.7964 10.6313 GPRESSAVG: 43281500 32.248 0.64831 -17.6894 3.15332 -61.802 -22.4602 -14.8203 -24.2639 11.197 TIMING: 43281500 CPU: 6885.09, 0.00861999/step Wall: 6885.09, 0.00861999/step, 16.0871 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43281500 1840.2875 10351.9744 6851.6105 95.7460 -67620.6239 -718.9072 0.0000 0.0000 22011.9049 -27188.0078 311.1094 -49199.9127 -27007.4567 311.2243 -254.7562 -223.8249 312148.9266 -6.6493 -6.1190 LDB: ============= START OF LOAD BALANCING ============== 6887.06 LDB: ============== END OF LOAD BALANCING =============== 6887.06 LDB: =============== DONE WITH MIGRATION ================ 6887.06 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6887.4 LDB: Largest compute 87 load 0.039684 is 13.2% of average load 0.300739 LDB: Average compute 0.010248 is 3.4% of average load 0.300739 LDB: TIME 6887.4 LOAD: AVG 0.300739 MAX 0.328608 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6887.41 LOAD: AVG 0.300739 MAX 0.328608 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6887.41 LOAD: AVG 0.300739 MAX 0.31711 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6887.41 LDB: =============== DONE WITH MIGRATION ================ 6887.41 Info: useSync: 1 useProxySync: 0 PRESSURE: 43282000 105.476 -422.969 311.839 -422.969 158.284 -194.737 311.839 -194.737 -68.3851 GPRESSURE: 43282000 133.335 -326.834 45.182 -221.076 266.285 -287.739 130.767 -59.9302 -155.48 PRESSAVG: 43282000 1.2163 -45.9168 55.5815 -45.9168 31.0233 3.97475 55.5815 3.97475 -25.742 GPRESSAVG: 43282000 0.297383 -47.2643 54.797 -48.2942 30.9887 3.86705 53.6888 2.7322 -27.4708 TIMING: 43282000 CPU: 6889.37, 0.00855796/step Wall: 6889.37, 0.00855796/step, 15.9701 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43282000 1848.9726 10377.5265 6914.3504 91.1874 -67811.1303 -638.9031 0.0000 0.0000 21730.2794 -27487.7171 307.1290 -49217.9965 -27310.5982 310.7427 65.1249 81.3800 309401.0239 2.1659 1.2718 PRESSURE: 43282500 -28.9693 50.623 -106.127 50.623 -201.898 103.971 -106.127 103.971 123.438 GPRESSURE: 43282500 -23.0642 -186.543 -83.2543 80.741 -319.379 108.833 -103.688 183.564 237.841 PRESSAVG: 43282500 -25.2544 -22.9316 -17.8452 -22.9316 32.3845 -54.0938 -17.8452 -54.0938 16.7548 GPRESSAVG: 43282500 -25.6107 -23.6398 -17.8944 -21.1679 29.6847 -54.3937 -17.2468 -51.8679 18.3025 TIMING: 43282500 CPU: 6893.64, 0.00855147/step Wall: 6893.64, 0.00855147/step, 15.9568 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43282500 1880.6607 10226.3914 6857.4087 80.3412 -67557.4819 -829.4319 0.0000 0.0000 22000.8836 -27341.2282 310.9536 -49342.1118 -27169.5869 308.9386 -35.8099 -34.8673 310424.8700 7.9616 7.4588 PRESSURE: 43283000 397.919 -64.6713 -494.773 -64.6713 214.447 -207.474 -494.773 -207.474 278.14 GPRESSURE: 43283000 488.166 -74.7228 -389.961 -19.7104 152.819 112.276 -232.697 -162.697 302.3 PRESSAVG: 43283000 -5.30494 -50.0921 54.1222 -50.0921 61.9075 -21.2102 54.1222 -21.2102 10.9783 GPRESSAVG: 43283000 -4.4803 -47.4943 53.6026 -51.9577 61.4434 -21.74 49.8401 -20.8737 11.2147 TIMING: 43283000 CPU: 6897.92, 0.00854707/step Wall: 6897.92, 0.00854707/step, 15.9474 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43283000 1875.7421 10402.5504 6876.9168 78.2528 -68036.4647 -429.8123 0.0000 0.0000 21783.3847 -27449.4301 307.8796 -49232.8149 -27282.9399 309.7327 296.8355 314.4283 309942.0512 22.5270 22.7260 LDB: ============= START OF LOAD BALANCING ============== 6900.75 LDB: ============== END OF LOAD BALANCING =============== 6900.75 LDB: =============== DONE WITH MIGRATION ================ 6900.75 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6901.1 LDB: Largest compute 1106 load 0.038845 is 12.9% of average load 0.301001 LDB: Average compute 0.010276 is 3.4% of average load 0.301001 LDB: TIME 6901.1 LOAD: AVG 0.301001 MAX 0.32523 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6901.1 LOAD: AVG 0.301001 MAX 0.32523 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6901.1 LOAD: AVG 0.301001 MAX 0.317487 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6901.11 LDB: =============== DONE WITH MIGRATION ================ 6901.11 Info: useSync: 1 useProxySync: 0 PRESSURE: 43283500 69.8136 -250.526 -387.269 -250.526 60.3713 -190.171 -387.269 -190.171 -372.889 GPRESSURE: 43283500 66.4115 -120.894 -296.935 -116.214 21.4979 -369.613 -329.154 -35.5774 -298.588 PRESSAVG: 43283500 -17.7835 -4.22674 1.14295 -4.22674 -5.15895 59.8202 1.14295 59.8202 8.18624 GPRESSAVG: 43283500 -17.6087 -5.18872 3.03574 -2.75008 -6.29443 59.3843 2.76754 59.8903 6.29987 TIMING: 43283500 CPU: 6902.2, 0.00856187/step Wall: 6902.2, 0.00856187/step, 15.9738 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43283500 1861.3602 10333.6325 6864.6591 85.3854 -67661.2154 -724.1959 0.0000 0.0000 22146.7938 -27093.5803 313.0159 -49240.3740 -26921.3898 311.2083 -80.9012 -70.2264 311310.8584 -4.9187 -5.8678 PRESSURE: 43284000 -383.448 -170.659 159.974 -170.659 84.1594 -133.859 159.974 -133.859 397.112 GPRESSURE: 43284000 -209.787 -420.708 139.596 -141.039 -91.6464 -92.9644 87.835 -148.357 429.47 PRESSAVG: 43284000 0.466958 -56.8823 2.66777 -56.8823 -81.1439 -85.9046 2.66777 -85.9046 0.0539514 GPRESSAVG: 43284000 1.72677 -56.5501 3.46836 -55.793 -82.5947 -86.5447 1.34267 -85.1686 -0.909883 TIMING: 43284000 CPU: 6906.45, 0.00849636/step Wall: 6906.45, 0.00849636/step, 15.8504 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43284000 1871.4004 10435.3252 6920.6059 83.8247 -67697.7390 -721.0327 0.0000 0.0000 21995.6556 -27111.9600 310.8797 -49107.6155 -26934.8013 312.0045 32.6080 42.6786 311491.4712 -26.8743 -27.2593 PRESSURE: 43284500 41.3599 -200.217 152.662 -200.217 -614.958 139.771 152.662 139.771 -48.6627 GPRESSURE: 43284500 -41.5802 -302.563 210.096 -164.022 -460.206 -36.5092 -75.0805 126.56 -1.51956 PRESSAVG: 43284500 0.430472 5.46943 -37.19 5.46943 -29.222 -63.983 -37.19 -63.983 2.98014 GPRESSAVG: 43284500 1.06143 7.38783 -36.3774 3.70759 -28.6114 -64.3425 -37.238 -62.5345 3.5461 TIMING: 43284500 CPU: 6910.73, 0.00856769/step Wall: 6910.73, 0.00856769/step, 15.9823 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43284500 1887.5111 10262.9446 6808.7816 83.1351 -67681.8043 -722.4718 0.0000 0.0000 22022.4904 -27339.4132 311.2590 -49361.9036 -27155.1110 310.9127 -207.4204 -167.7686 311179.5077 -8.6038 -8.0013 LDB: ============= START OF LOAD BALANCING ============== 6914.43 LDB: ============== END OF LOAD BALANCING =============== 6914.43 LDB: =============== DONE WITH MIGRATION ================ 6914.43 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6914.78 LDB: Largest compute 121 load 0.041151 is 13.6% of average load 0.301736 LDB: Average compute 0.010272 is 3.4% of average load 0.301736 LDB: TIME 6914.78 LOAD: AVG 0.301736 MAX 0.33266 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6914.78 LOAD: AVG 0.301736 MAX 0.33266 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6914.78 LOAD: AVG 0.301736 MAX 0.318245 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6914.79 LDB: =============== DONE WITH MIGRATION ================ 6914.79 Info: useSync: 1 useProxySync: 0 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 -274.944 275.61 -221.415 275.61 -880.935 -271.631 -221.415 -271.631 -733.262 GPRESSURE: 43285000 -372.303 417.533 21.4096 324.875 -714.955 -153.935 -173.746 -273.11 -745.588 PRESSAVG: 43285000 7.06203 47.057 7.64271 47.057 9.80837 -33.6218 7.64271 -33.6218 -34.5846 GPRESSAVG: 43285000 7.70913 46.8858 7.85954 48.5121 8.59563 -33.7792 5.37381 -34.4773 -35.8917 TIMING: 43285000 CPU: 6915.03, 0.00859889/step Wall: 6915.03, 0.00859889/step, 16.0393 hours remaining, 3838.585938 MB of memory 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 1878.3638 10255.9705 6907.7620 79.6300 -67501.4248 -962.8422 0.0000 0.0000 22145.1216 -27197.4190 312.9922 -49342.5407 -27018.9021 311.1082 -629.7137 -610.9490 310756.9777 -5.9047 -6.5290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43285000 PRESSURE: 43285500 -92.3553 -268.989 -637.561 -268.989 -5.99523 -11.1389 -637.561 -11.1389 -251.674 GPRESSURE: 43285500 102.341 2.64298 -578.625 -140.428 -258.257 -117.487 -501.512 -322.986 -200.88 PRESSAVG: 43285500 7.7801 -21.3566 26.1088 -21.3566 9.48896 -47.9386 26.1088 -47.9386 -0.969824 GPRESSAVG: 43285500 8.48894 -21.7548 26.2961 -20.0585 9.09574 -49.9281 27.1141 -47.7101 -0.0447427 TIMING: 43285500 CPU: 6919.32, 0.00857777/step Wall: 6919.32, 0.00857777/step, 15.9987 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43285500 1887.5210 10337.5835 6881.3191 82.4343 -67627.1110 -655.7331 0.0000 0.0000 21897.3894 -27196.5967 309.4909 -49093.9861 -27022.7929 310.2529 -116.6747 -118.9318 310741.9889 5.4331 5.8466 PRESSURE: 43286000 615.316 292.777 -5.63701 292.777 -297.147 -367.609 -5.63701 -367.609 673.989 GPRESSURE: 43286000 537.722 271.056 -121.831 108.478 -176.02 -327.503 -64.7841 -276.492 648.501 PRESSAVG: 43286000 28.749 -0.570208 -41.2344 -0.570208 6.06243 -39.8601 -41.2344 -39.8601 4.03706 GPRESSAVG: 43286000 27.9409 -1.84804 -41.3498 -1.2897 6.20011 -38.5108 -41.6004 -39.6768 2.09955 TIMING: 43286000 CPU: 6923.59, 0.00854844/step Wall: 6923.59, 0.00854844/step, 15.9428 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43286000 1852.3808 10360.3646 6895.5502 88.1170 -67998.6990 -438.5157 0.0000 0.0000 21991.6099 -27249.1922 310.8226 -49240.8022 -27076.7208 310.3324 330.7195 336.7346 311063.0345 12.9495 12.0802 LDB: ============= START OF LOAD BALANCING ============== 6928.14 LDB: ============== END OF LOAD BALANCING =============== 6928.14 LDB: =============== DONE WITH MIGRATION ================ 6928.14 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6928.48 LDB: Largest compute 278 load 0.040288 is 13.4% of average load 0.300460 LDB: Average compute 0.010261 is 3.4% of average load 0.300460 LDB: TIME 6928.48 LOAD: AVG 0.30046 MAX 0.325492 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6928.49 LOAD: AVG 0.30046 MAX 0.325492 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6928.49 LOAD: AVG 0.30046 MAX 0.316797 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6928.49 LDB: =============== DONE WITH MIGRATION ================ 6928.49 Info: useSync: 1 useProxySync: 0 PRESSURE: 43286500 -374.214 -10.1523 -202.271 -10.1523 -233.774 -184.506 -202.271 -184.506 -724.877 GPRESSURE: 43286500 -351.826 -118.807 -71.6426 115.019 -329.361 -82.0049 -157.367 -176.38 -590.152 PRESSAVG: 43286500 37.8207 12.5337 30.7238 12.5337 -19.1699 -32.8087 30.7238 -32.8087 9.75687 GPRESSAVG: 43286500 37.4679 13.2464 30.4518 12.7831 -21.0705 -31.2508 33.6981 -31.2154 9.3186 TIMING: 43286500 CPU: 6927.88, 0.00857124/step Wall: 6927.88, 0.00857124/step, 15.9842 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43286500 1829.4811 10308.0728 6878.6647 95.2698 -67663.4405 -804.2582 0.0000 0.0000 22005.9993 -27350.2109 311.0259 -49356.2102 -27169.9278 310.1318 -444.2883 -423.7796 311223.3462 9.4692 8.5720 PRESSURE: 43287000 -784.53 281.214 126.404 281.214 -323.068 -26.8888 126.404 -26.8888 166.68 GPRESSURE: 43287000 -819.368 255.189 217.854 355.198 -187.111 -32.3745 -0.121376 -228.197 84.1694 PRESSAVG: 43287000 45.9935 -53.7089 9.31133 -53.7089 8.11245 -43.9298 9.31133 -43.9298 23.2601 GPRESSAVG: 43287000 45.6548 -52.2271 9.5292 -53.2977 5.31449 -44.9333 7.82391 -43.6738 24.1441 TIMING: 43287000 CPU: 6932.13, 0.00849804/step Wall: 6932.13, 0.00849804/step, 15.8465 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43287000 1885.9890 10379.1782 6857.0887 81.8769 -68157.2580 -529.0900 0.0000 0.0000 21933.9938 -27548.2213 310.0082 -49482.2151 -27383.0925 309.3809 -313.6392 -307.4366 310402.3369 25.7887 25.0378 PRESSURE: 43287500 -239.789 -353.383 71.2401 -353.383 -409.325 -11.7126 71.2401 -11.7126 -345.346 GPRESSURE: 43287500 -243.443 -393.694 83.2712 -293.179 -305.065 191.124 51.6351 -3.56369 -410.743 PRESSAVG: 43287500 -3.29867 11.2614 1.68955 11.2614 56.6312 86.2215 1.68955 86.2215 19.7284 GPRESSAVG: 43287500 -1.43172 9.80218 4.15071 12.9456 58.1944 86.7242 -0.0314691 87.1813 19.5528 TIMING: 43287500 CPU: 6936.4, 0.00854266/step Wall: 6936.4, 0.00854266/step, 15.9285 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43287500 1898.8902 10301.2530 6867.4118 90.2657 -67913.8633 -640.7545 0.0000 0.0000 21525.0915 -27871.7056 304.2289 -49396.7971 -27710.7171 307.3167 -331.4866 -319.7502 312014.6426 24.3537 25.4385 LDB: ============= START OF LOAD BALANCING ============== 6941.77 LDB: ============== END OF LOAD BALANCING =============== 6941.77 LDB: =============== DONE WITH MIGRATION ================ 6941.77 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6942.12 LDB: Largest compute 1106 load 0.038407 is 12.8% of average load 0.301031 LDB: Average compute 0.010285 is 3.4% of average load 0.301031 LDB: TIME 6942.12 LOAD: AVG 0.301031 MAX 0.321934 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6942.12 LOAD: AVG 0.301031 MAX 0.321934 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6942.12 LOAD: AVG 0.301031 MAX 0.316859 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6942.13 LDB: =============== DONE WITH MIGRATION ================ 6942.13 Info: useSync: 1 useProxySync: 0 PRESSURE: 43288000 -437.04 -496.847 -27.3624 -496.847 33.0854 -188.177 -27.3624 -188.177 -362.432 GPRESSURE: 43288000 -491.868 -652.861 117.227 -224.043 48.1639 -223.526 -17.7739 56.8831 -281.722 PRESSAVG: 43288000 3.19958 -16.7255 -38.4425 -16.7255 27.2652 -14.5077 -38.4425 -14.5077 25.7935 GPRESSAVG: 43288000 5.38816 -15.0809 -39.1424 -16.3612 24.9955 -14.5624 -37.0437 -17.8201 25.531 TIMING: 43288000 CPU: 6940.67, 0.00854205/step Wall: 6940.67, 0.00854205/step, 15.9262 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43288000 1902.9121 10408.6378 6922.7903 73.9634 -67778.8631 -815.8157 0.0000 0.0000 21800.5689 -27485.8062 308.1224 -49286.3752 -27315.5053 308.9891 -255.4622 -241.8087 310962.6190 18.7528 18.6382 PRESSURE: 43288500 96.861 63.4759 168.144 63.4759 719.383 -249.696 168.144 -249.696 534.337 GPRESSURE: 43288500 64.811 78.9797 165.135 89.1086 825.2 -244.908 253.081 -467.087 536.033 PRESSAVG: 43288500 -70.3397 21.047 -46.5751 21.047 11.3598 -27.3545 -46.5751 -27.3545 12.4164 GPRESSAVG: 43288500 -70.7776 21.7252 -45.2295 20.8368 12.9814 -29.302 -47.3589 -25.9103 11.3228 TIMING: 43288500 CPU: 6944.95, 0.00856236/step Wall: 6944.95, 0.00856236/step, 15.9629 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43288500 1850.2721 10202.1147 6874.9972 86.9145 -67715.7741 -621.0752 0.0000 0.0000 21912.3875 -27410.1633 309.7028 -49322.5509 -27235.6684 309.8052 450.1939 475.3478 310442.6665 -15.5212 -15.4912 PRESSURE: 43289000 79.0032 15.2767 -15.8412 15.2767 205.107 -123.86 -15.8412 -123.86 -327.001 GPRESSURE: 43289000 151.057 -174.371 1.74454 -11.6853 121.59 -15.0323 -98.3856 -260.872 -275.547 PRESSAVG: 43289000 -23.0749 93.6981 -13.6393 93.6981 18.8968 -44.7885 -13.6393 -44.7885 -15.7164 GPRESSAVG: 43289000 -23.8827 92.6727 -14.2931 94.0462 19.1506 -45.8014 -14.1211 -44.6158 -14.6301 TIMING: 43289000 CPU: 6949.22, 0.00852965/step Wall: 6949.22, 0.00852965/step, 15.9007 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43289000 1899.0588 10389.6632 6883.1377 90.1564 -67848.5686 -810.7951 0.0000 0.0000 22023.2777 -27374.0699 311.2701 -49397.3476 -27198.9688 310.2134 -14.2970 -0.9663 310649.8133 -6.6315 -6.4541 PRESSURE: 43289500 -147.512 -213.915 -401.411 -213.915 -125.013 -297.462 -401.411 -297.462 73.2752 GPRESSURE: 43289500 -136.569 -216.442 -385.259 -222.517 -193.218 -246.449 -192.405 -222.752 217.598 PRESSAVG: 43289500 -53.0123 45.4366 28.229 45.4366 28.7153 45.1591 28.229 45.1591 -23.2234 GPRESSAVG: 43289500 -52.1853 45.1511 29.5377 46.7677 28.7843 43.8898 28.4557 45.409 -23.3988 TIMING: 43289500 CPU: 6953.49, 0.00854272/step Wall: 6953.49, 0.00854272/step, 15.9239 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43289500 1841.3090 10279.5269 6879.8812 75.4937 -68004.4396 -645.9240 0.0000 0.0000 21816.4445 -27757.7083 308.3468 -49574.1528 -27597.7955 308.7400 -66.4166 -37.3963 309930.9366 -15.8402 -15.6000 LDB: ============= START OF LOAD BALANCING ============== 6955.46 LDB: ============== END OF LOAD BALANCING =============== 6955.46 LDB: =============== DONE WITH MIGRATION ================ 6955.46 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6955.81 LDB: Largest compute 2970 load 0.039090 is 12.9% of average load 0.302537 LDB: Average compute 0.010312 is 3.4% of average load 0.302537 LDB: TIME 6955.81 LOAD: AVG 0.302537 MAX 0.330766 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6955.81 LOAD: AVG 0.302537 MAX 0.330766 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6955.81 LOAD: AVG 0.302537 MAX 0.31899 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6955.82 LDB: =============== DONE WITH MIGRATION ================ 6955.82 Info: useSync: 1 useProxySync: 0 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 348.898 89.3922 -71.2352 89.3922 322.138 362.98 -71.2352 362.98 132.506 GPRESSURE: 43290000 336.951 166.434 -121.612 -143.636 290.446 347.822 171.124 211.006 228.812 PRESSAVG: 43290000 -36.4867 9.82149 46.1659 9.82149 7.89351 14.7339 46.1659 14.7339 1.86703 GPRESSAVG: 43290000 -36.0664 7.63045 45.7838 12.2347 8.22357 12.8736 45.1348 15.912 1.76602 TIMING: 43290000 CPU: 6957.75, 0.00852514/step Wall: 6957.75, 0.00852514/step, 15.8899 hours remaining, 3838.585938 MB of memory 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 1897.9309 10333.4863 6815.3508 90.0832 -68197.6021 -477.7736 0.0000 0.0000 21749.9927 -27788.5318 307.4076 -49538.5245 -27612.0913 307.6766 267.8474 285.4031 311808.0627 -8.9087 -8.6923 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43290000 PRESSURE: 43290500 -250.926 -32.2233 -189.397 -32.2233 298.426 105.695 -189.397 105.695 -227.395 GPRESSURE: 43290500 -344.46 -7.47941 -180.658 -15.1944 237.403 5.03437 -194.554 299.58 -49.9425 PRESSAVG: 43290500 5.91419 -61.8909 30.7965 -61.8909 -20.7855 -46.4586 30.7965 -46.4586 -16.789 GPRESSAVG: 43290500 6.69341 -60.3782 31.0571 -63.5035 -20.2091 -47.4586 30.3238 -45.7155 -17.4508 TIMING: 43290500 CPU: 6961.98, 0.00847004/step Wall: 6961.98, 0.00847004/step, 15.786 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43290500 1874.4824 10202.6190 6836.6735 90.9821 -68039.9758 -586.8793 0.0000 0.0000 22042.7201 -27579.3779 311.5449 -49622.0980 -27404.4466 309.5171 -59.9650 -52.3331 311430.8688 -10.5535 -10.3222 PRESSURE: 43291000 -54.0884 -15.8118 455.065 -15.8118 502.395 99.8005 455.065 99.8005 73.0229 GPRESSURE: 43291000 -162.762 -125.136 326.496 5.87229 573.964 179.35 155.603 100.782 150.633 PRESSAVG: 43291000 -53.6096 -72.2655 62.4334 -72.2655 14.7144 5.68909 62.4334 5.68909 25.238 GPRESSAVG: 43291000 -53.3486 -68.9678 64.0065 -73.0338 15.4758 6.83405 63.8468 5.38324 24.0512 TIMING: 43291000 CPU: 6966.23, 0.00848963/step Wall: 6966.23, 0.00848963/step, 15.8214 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43291000 1850.1650 10292.2808 6912.4519 84.0775 -67903.1401 -539.8214 0.0000 0.0000 21874.7412 -27429.2449 309.1708 -49303.9861 -27260.3676 309.4044 173.7766 187.2782 310860.2403 -4.5524 -4.6072 LDB: ============= START OF LOAD BALANCING ============== 6969.05 LDB: ============== END OF LOAD BALANCING =============== 6969.05 LDB: =============== DONE WITH MIGRATION ================ 6969.05 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6969.39 LDB: Largest compute 1106 load 0.038067 is 12.6% of average load 0.301030 LDB: Average compute 0.010248 is 3.4% of average load 0.301030 LDB: TIME 6969.4 LOAD: AVG 0.30103 MAX 0.32595 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6969.4 LOAD: AVG 0.30103 MAX 0.32595 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6969.4 LOAD: AVG 0.30103 MAX 0.317298 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6969.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6969.41 PRESSURE: 43291500 142.664 -408.378 -298.763 -408.378 503.437 -299.297 -298.763 -299.297 15.8387 GPRESSURE: 43291500 56.3123 -276.765 -253.232 -601.694 668.258 -224.675 -399.553 -185.717 64.4323 PRESSAVG: 43291500 -42.0837 -2.95318 19.136 -2.95318 5.00686 -29.7212 19.136 -29.7212 14.0482 GPRESSAVG: 43291500 -42.1926 -4.45225 19.2995 -1.54804 4.06918 -29.2041 19.6357 -30.0476 14.0184 TIMING: 43291500 CPU: 6970.49, 0.00851347/step Wall: 6970.49, 0.00851346/step, 15.8646 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43291500 1828.9582 10270.5650 6881.1515 69.8608 -67885.4112 -649.0506 0.0000 0.0000 21823.8493 -27660.0770 308.4515 -49483.9263 -27490.7469 309.4589 220.6466 263.0009 308543.8992 -7.6762 -8.0350 PRESSURE: 43292000 281.061 20.5491 -96.9203 20.5491 406.513 -340.239 -96.9203 -340.239 -402.941 GPRESSURE: 43292000 263.735 -92.3513 -125.257 11.5438 492.417 -378.236 -110.451 -153.945 -447.447 PRESSAVG: 43292000 -35.7374 -22.8138 4.16915 -22.8138 43.7337 15.5561 4.16915 15.5561 28.0756 GPRESSAVG: 43292000 -35.2568 -21.7057 4.47948 -24.731 42.1899 14.957 6.37135 15.641 28.038 TIMING: 43292000 CPU: 6974.72, 0.00847615/step Wall: 6974.72, 0.00847615/step, 15.7939 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43292000 1878.2115 10262.1703 6903.2081 87.0506 -68021.0395 -568.7715 0.0000 0.0000 21918.0644 -27541.1060 309.7831 -49459.1704 -27374.9200 308.9050 94.8776 102.9019 309292.6929 12.0240 11.6570 PRESSURE: 43292500 -56.9792 185.571 261.75 185.571 -157.67 363.586 261.75 363.586 -366.447 GPRESSURE: 43292500 -50.1705 71.7287 186.014 419.259 -221.919 378.967 295.195 360.286 -249.129 PRESSAVG: 43292500 10.9918 17.3431 4.73964 17.3431 -11.5073 -71.0288 4.73964 -71.0288 -23.9251 GPRESSAVG: 43292500 12.0272 16.71 5.51962 19.8326 -11.5486 -69.9719 4.82797 -71.2092 -22.7844 TIMING: 43292500 CPU: 6978.96, 0.00846582/step Wall: 6978.96, 0.00846581/step, 15.7735 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43292500 1871.1976 10280.5405 6837.5745 92.9126 -67900.5001 -611.5540 0.0000 0.0000 21992.7582 -27437.0706 310.8388 -49429.8289 -27264.6360 310.1974 -193.6985 -173.7392 309799.3852 -8.1469 -7.4353 LDB: ============= START OF LOAD BALANCING ============== 6982.63 LDB: ============== END OF LOAD BALANCING =============== 6982.63 LDB: =============== DONE WITH MIGRATION ================ 6982.63 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6982.97 LDB: Largest compute 1282 load 0.040106 is 13.3% of average load 0.300876 LDB: Average compute 0.010283 is 3.4% of average load 0.300876 LDB: TIME 6982.98 LOAD: AVG 0.300876 MAX 0.328468 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6982.98 LOAD: AVG 0.300876 MAX 0.328468 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6982.98 LOAD: AVG 0.300876 MAX 0.317142 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6982.98 LDB: =============== DONE WITH MIGRATION ================ 6982.99 Info: useSync: 1 useProxySync: 0 PRESSURE: 43293000 -337.859 -144.627 -53.3872 -144.627 -395.595 -364.443 -53.3872 -364.443 338.082 GPRESSURE: 43293000 -360.766 -215.522 -15.5593 -155.771 -308.449 -467.653 -63.263 -295.814 325.999 PRESSAVG: 43293000 1.68225 -8.32071 5.43895 -8.32071 20.7231 -58.1685 5.43895 -58.1685 -2.65107 GPRESSAVG: 43293000 0.178578 -8.7744 5.99948 -8.70521 21.0404 -59.3186 7.57699 -57.3227 -0.321226 TIMING: 43293000 CPU: 6983.21, 0.00850526/step Wall: 6983.21, 0.00850526/step, 15.8458 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43293000 1828.0031 10429.2850 6867.1779 88.2556 -67828.5742 -603.5476 0.0000 0.0000 21956.1894 -27263.2108 310.3219 -49219.4002 -27093.4896 310.6359 -131.7907 -114.4054 310188.2082 6.5847 6.9659 PRESSURE: 43293500 440.512 -196.028 404.785 -196.028 249.085 -377.711 404.785 -377.711 -20.2092 GPRESSURE: 43293500 576.19 -127.495 313.855 -179.096 53.2189 -251.317 261.778 -259.278 96.0312 PRESSAVG: 43293500 -24.5319 -28.5654 42.6509 -28.5654 17.5766 28.9337 42.6509 28.9337 3.99157 GPRESSAVG: 43293500 -24.5002 -28.4193 43.9291 -29.0705 17.6142 29.7148 43.2109 27.6265 5.93324 TIMING: 43293500 CPU: 6987.43, 0.00843923/step Wall: 6987.43, 0.00843923/step, 15.7216 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43293500 1891.3034 10271.2316 6859.5162 84.8415 -67904.0289 -705.7375 0.0000 0.0000 21836.2758 -27666.5980 308.6271 -49502.8738 -27500.5991 309.3868 223.1291 241.8133 311206.2073 -0.9879 -0.3176 PRESSURE: 43294000 -114.112 67.9192 260.648 67.9192 -259.254 81.7608 260.648 81.7608 -375.534 GPRESSURE: 43294000 -62.3133 -30.707 253.864 135.943 -286.505 84.7524 257.558 187.275 -329.68 PRESSAVG: 43294000 5.90055 4.90595 -13.9997 4.90595 24.2599 -13.0025 -13.9997 -13.0025 -3.21561 GPRESSAVG: 43294000 6.05028 3.52537 -13.1456 3.93273 22.7101 -14.5378 -14.7586 -14.7378 -2.29971 TIMING: 43294000 CPU: 6991.66, 0.00846796/step Wall: 6991.66, 0.00846796/step, 15.7739 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43294000 1861.7403 10425.0663 6911.3436 76.9629 -67690.5424 -747.0699 0.0000 0.0000 21976.2023 -27186.2968 310.6048 -49162.4992 -27011.2412 309.5995 -249.6333 -226.1661 311654.2054 8.9816 8.8202 LDB: ============= START OF LOAD BALANCING ============== 6996.18 LDB: ============== END OF LOAD BALANCING =============== 6996.18 LDB: =============== DONE WITH MIGRATION ================ 6996.18 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6996.52 LDB: Largest compute 1106 load 0.041478 is 13.7% of average load 0.301700 LDB: Average compute 0.010289 is 3.4% of average load 0.301700 LDB: TIME 6996.53 LOAD: AVG 0.3017 MAX 0.334509 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 6996.53 LOAD: AVG 0.3017 MAX 0.334509 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 6996.53 LOAD: AVG 0.3017 MAX 0.317978 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 6996.54 LDB: =============== DONE WITH MIGRATION ================ 6996.54 Info: useSync: 1 useProxySync: 0 PRESSURE: 43294500 207.424 259.311 -220.616 259.311 -36.3464 157.469 -220.616 157.469 63.4485 GPRESSURE: 43294500 95.5306 192.07 -312.314 262.234 65.8027 11.3153 174.397 343.447 155.309 PRESSAVG: 43294500 -22.0013 0.820641 -49.4798 0.820641 -45.3994 30.9804 -49.4798 30.9804 -5.93493 GPRESSAVG: 43294500 -23.1077 -0.494883 -51.3838 0.783345 -44.7746 31.2817 -49.9102 31.8572 -6.08123 TIMING: 43294500 CPU: 6995.93, 0.00852577/step Wall: 6995.93, 0.00852577/step, 15.8804 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43294500 1862.4144 10456.9246 6856.7289 83.0755 -67971.7215 -454.4782 0.0000 0.0000 21945.3543 -27221.7020 310.1688 -49167.0564 -27049.2775 311.6609 78.1754 105.5476 310499.2833 -24.4452 -24.6545 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 -58.83 -248.391 -44.3024 -248.391 190.626 180.708 -44.3024 180.708 76.4929 GPRESSURE: 43295000 -24.4587 -333.811 42.6274 -254.553 204.855 198.911 -19.253 215.678 110.062 PRESSAVG: 43295000 -8.16587 -22.4234 -61.1945 -22.4234 26.8799 -24.8164 -61.1945 -24.8164 11.7879 GPRESSAVG: 43295000 -6.90988 -22.5091 -60.26 -24.9873 26.0909 -22.0264 -59.7415 -27.3786 12.6403 TIMING: 43295000 CPU: 7000.2, 0.00854258/step Wall: 7000.2, 0.00854259/step, 15.9106 hours remaining, 3838.585938 MB of memory 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 1917.6658 10308.2085 6873.4657 80.6260 -67858.0476 -718.4652 0.0000 0.0000 22084.9772 -27311.5698 312.1422 -49396.5469 -27136.7581 311.2610 69.4298 96.8197 310100.3642 10.1673 10.6071 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43295000 PRESSURE: 43295500 -263.464 -507.586 37.8559 -507.586 -245.371 25.6175 37.8559 25.6175 73.7294 GPRESSURE: 43295500 -422.143 -392.63 -39.3128 -412.654 -137.983 -49.431 58.0301 -123.761 118.599 PRESSAVG: 43295500 -12.6778 -34.8565 -106.396 -34.8565 57.5052 -29.2139 -106.396 -29.2139 -4.83331 GPRESSAVG: 43295500 -15.1964 -33.9604 -106.568 -35.658 57.6761 -28.6526 -108.527 -30.1205 -4.81058 TIMING: 43295500 CPU: 7004.49, 0.00858411/step Wall: 7004.49, 0.00858411/step, 15.9867 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43295500 1878.8623 10370.8042 6911.9307 88.9677 -67671.2936 -851.0478 0.0000 0.0000 22087.7103 -27184.0663 312.1808 -49271.7765 -27011.0734 311.3722 -145.0353 -147.1755 309864.4352 13.3314 12.5564 LDB: ============= START OF LOAD BALANCING ============== 7009.86 LDB: ============== END OF LOAD BALANCING =============== 7009.86 LDB: =============== DONE WITH MIGRATION ================ 7009.87 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7010.21 LDB: Largest compute 121 load 0.040457 is 13.4% of average load 0.301192 LDB: Average compute 0.010244 is 3.4% of average load 0.301192 LDB: TIME 7010.21 LOAD: AVG 0.301192 MAX 0.331987 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 7010.21 LOAD: AVG 0.301192 MAX 0.331987 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 7010.22 LOAD: AVG 0.301192 MAX 0.317706 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 7010.22 LDB: =============== DONE WITH MIGRATION ================ 7010.22 Info: useSync: 1 useProxySync: 0 PRESSURE: 43296000 -158.385 -44.7317 -276.412 -44.7317 39.3211 14.8923 -276.412 14.8923 -238.691 GPRESSURE: 43296000 -148.986 -34.4064 -330.65 -193.333 108.178 165.923 -161.88 187.367 -193.981 PRESSAVG: 43296000 -32.5141 -36.8516 -47.4595 -36.8516 42.5457 10.5121 -47.4595 10.5121 -7.94526 GPRESSAVG: 43296000 -33.5019 -37.671 -47.6052 -36.8254 42.2819 9.21681 -46.0662 11.189 -7.66377 TIMING: 43296000 CPU: 7008.76, 0.00854961/step Wall: 7008.76, 0.00854961/step, 15.9213 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43296000 1868.3408 10467.5706 6845.2349 81.8202 -67760.3617 -763.0316 0.0000 0.0000 21755.9353 -27504.4914 307.4916 -49260.4267 -27332.0092 309.2282 -119.2515 -78.2630 311624.3854 0.6954 0.3721 PRESSURE: 43296500 374.202 214.47 -62.0442 214.47 698.119 226.044 -62.0442 226.044 80.4193 GPRESSURE: 43296500 397.179 -28.0452 -21.5506 147.278 610.47 283.909 45.252 -36.873 202.761 PRESSAVG: 43296500 -28.7304 -81.2473 -12.6447 -81.2473 23.1556 4.42582 -12.6447 4.42582 8.91643 GPRESSAVG: 43296500 -27.9847 -80.7678 -10.5855 -81.7994 21.0281 5.25209 -12.6441 4.04556 10.981 TIMING: 43296500 CPU: 7013, 0.00846954/step Wall: 7013, 0.00846953/step, 15.771 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43296500 1883.6990 10260.0041 6879.3266 93.9912 -67842.5518 -477.3460 0.0000 0.0000 22039.3474 -27163.5295 311.4973 -49202.8769 -26984.6482 311.2918 384.2466 403.4701 310534.1503 1.1139 1.3415 PRESSURE: 43297000 -220.807 -136.599 55.1804 -136.599 -406.45 382.672 55.1804 382.672 -45.6246 GPRESSURE: 43297000 -255.738 -177.642 194.607 -234.926 -367.792 416.21 -6.91992 280.422 -90.7915 PRESSAVG: 43297000 62.0558 -78.1993 -34.831 -78.1993 -25.2436 5.23874 -34.831 5.23874 33.6984 GPRESSAVG: 43297000 62.0879 -78.1243 -35.7349 -76.9377 -26.2296 5.21076 -34.4988 5.76148 32.6934 TIMING: 43297000 CPU: 7017.24, 0.00847774/step Wall: 7017.24, 0.00847774/step, 15.7851 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43297000 1856.5780 10478.6076 6842.6277 78.0499 -67803.9891 -688.1004 0.0000 0.0000 21731.1855 -27505.0409 307.1418 -49236.2264 -27334.2783 309.7708 -224.2939 -238.1073 310762.8995 23.5035 22.8506 PRESSURE: 43297500 130.325 77.1098 -432.475 77.1098 -104.807 69.2994 -432.475 69.2994 929.903 GPRESSURE: 43297500 280.674 -53.1186 -327.761 29.2224 -164.384 -20.5198 -318.891 -16.1303 984.652 PRESSAVG: 43297500 53.1043 -24.6918 -30.7272 -24.6918 -57.6453 30.2962 -30.7272 30.2962 -6.14693 GPRESSAVG: 43297500 52.3994 -24.2747 -31.363 -25.4849 -57.6082 33.088 -29.4396 31.2622 -8.17689 TIMING: 43297500 CPU: 7021.51, 0.00853849/step Wall: 7021.51, 0.00853849/step, 15.897 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43297500 1859.7615 10325.9709 6859.4461 78.8568 -67715.3653 -532.9140 0.0000 0.0000 21874.1296 -27250.1144 309.1621 -49124.2440 -27078.3597 309.7785 318.4737 366.9810 309821.8958 -3.5626 -4.4619 LDB: ============= START OF LOAD BALANCING ============== 7023.48 LDB: ============== END OF LOAD BALANCING =============== 7023.48 LDB: =============== DONE WITH MIGRATION ================ 7023.48 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7023.82 LDB: Largest compute 1150 load 0.039277 is 13.1% of average load 0.300906 LDB: Average compute 0.010263 is 3.4% of average load 0.300906 LDB: TIME 7023.83 LOAD: AVG 0.300906 MAX 0.326617 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 7023.83 LOAD: AVG 0.300906 MAX 0.326617 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 7023.83 LOAD: AVG 0.300906 MAX 0.317263 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 7023.83 LDB: =============== DONE WITH MIGRATION ================ 7023.84 Info: useSync: 1 useProxySync: 0 PRESSURE: 43298000 -41.9962 -318.273 227.854 -318.273 -279.559 -66.7839 227.854 -66.7839 401.096 GPRESSURE: 43298000 -134.114 -418.621 166.148 -399.258 -63.6749 -157.835 335.912 -89.4712 375.506 PRESSAVG: 43298000 62.4432 -11.4397 -50.8695 -11.4397 -58.0654 -28.0386 -50.8695 -28.0386 -18.2856 GPRESSAVG: 43298000 62.0076 -11.875 -51.4018 -10.5263 -58.5099 -28.6997 -51.3908 -26.1122 -16.8952 TIMING: 43298000 CPU: 7025.77, 0.00851569/step Wall: 7025.77, 0.00851569/step, 15.8534 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43298000 1862.7106 10342.6686 6901.4587 85.6577 -67534.4274 -749.3493 0.0000 0.0000 21918.2030 -27173.0782 309.7850 -49091.2812 -26987.9029 310.4983 26.5137 59.2391 311305.0606 -4.6359 -4.4658 PRESSURE: 43298500 -327.503 -279.52 -325.933 -279.52 89.9882 60.1852 -325.933 60.1852 -34.9046 GPRESSURE: 43298500 -245.287 -161.744 -310.956 -199.002 161.093 45.2939 -194.382 28.1196 -131.651 PRESSAVG: 43298500 63.7538 -59.2089 -76.4346 -59.2089 11.3404 -0.587804 -76.4346 -0.587804 -7.87616 GPRESSAVG: 43298500 63.9701 -59.0686 -78.8603 -61.8489 12.6418 1.17926 -79.2573 -1.70231 -7.67487 TIMING: 43298500 CPU: 7030.04, 0.00854096/step Wall: 7030.04, 0.00854096/step, 15.8992 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43298500 1895.1314 10461.6893 6818.1378 82.5047 -67566.2276 -958.1167 0.0000 0.0000 21994.9598 -27271.9212 310.8699 -49266.8810 -27101.7203 310.6930 -90.8066 -71.9481 310995.0700 22.4060 22.9790 PRESSURE: 43299000 -476.422 14.6117 -126.337 14.6117 455.117 183.71 -126.337 183.71 141.894 GPRESSURE: 43299000 -512.775 -14.0694 -248.186 116.07 608.396 78.5897 128.512 66.1516 70.782 PRESSAVG: 43299000 -8.33962 8.1724 6.59392 8.1724 -10.8695 -18.2735 6.59392 -18.2735 -11.1654 GPRESSAVG: 43299000 -7.83142 6.84999 6.29586 7.81043 -14.3492 -18.3689 5.76099 -13.217 -9.73176 TIMING: 43299000 CPU: 7034.37, 0.00866335/step Wall: 7034.37, 0.00866335/step, 16.1259 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43299000 1945.0723 10409.3384 6830.6220 85.1857 -67716.2590 -834.1432 0.0000 0.0000 22015.4422 -27264.7416 311.1594 -49280.1838 -27095.0504 309.7919 40.1964 55.4675 310936.0603 -10.1248 -10.6375 LDB: ============= START OF LOAD BALANCING ============== 7037.22 LDB: ============== END OF LOAD BALANCING =============== 7037.22 LDB: =============== DONE WITH MIGRATION ================ 7037.22 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7037.58 LDB: Largest compute 121 load 0.039016 is 13.0% of average load 0.301102 LDB: Average compute 0.010240 is 3.4% of average load 0.301102 LDB: TIME 7037.58 LOAD: AVG 0.301102 MAX 0.340794 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 7037.58 LOAD: AVG 0.301102 MAX 0.340794 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 7037.58 LOAD: AVG 0.301102 MAX 0.317646 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 7037.59 LDB: =============== DONE WITH MIGRATION ================ 7037.59 Info: useSync: 1 useProxySync: 0 PRESSURE: 43299500 -451.669 29.1209 -51.0916 29.1209 -203.765 66.2743 -51.0916 66.2743 -162.166 GPRESSURE: 43299500 -494.487 89.7587 78.4063 -9.06451 -135.3 -39.2589 -190.306 -18.2077 -119.658 PRESSAVG: 43299500 -65.3231 -91.8428 -15.2369 -91.8428 62.2609 -29.1062 -15.2369 -29.1062 6.93588 GPRESSAVG: 43299500 -65.0448 -90.3359 -14.8536 -90.2004 63.6192 -28.3729 -12.3842 -29.7186 8.02443 TIMING: 43299500 CPU: 7038.67, 0.00860503/step Wall: 7038.67, 0.00860503/step, 16.0161 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43299500 1909.5359 10266.8089 6855.9836 68.9633 -67701.8517 -692.2254 0.0000 0.0000 21869.0806 -27423.7048 309.0908 -49292.7854 -27250.8279 309.7711 -272.5335 -249.8150 311275.9673 1.2912 2.1996 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 -226.254 240.688 -126.288 240.688 -572.184 -43.8708 -126.288 -43.8708 153.397 GPRESSURE: 43300000 -153.224 197.57 -190.513 345.807 -565.941 70.1323 -320.879 -91.7956 154.146 PRESSAVG: 43300000 -79.349 -58.9624 -102.829 -58.9624 45.5701 -63.2667 -102.829 -63.2667 -4.42791 GPRESSAVG: 43300000 -78.3509 -59.9849 -101.202 -57.8293 46.947 -62.7049 -103.636 -62.6926 -5.83969 TIMING: 43300000 CPU: 7042.93, 0.00852396/step Wall: 7042.93, 0.00852396/step, 15.864 hours remaining, 3838.585938 MB of memory 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 1882.3752 10208.0455 6860.0451 92.4196 -67654.1937 -635.7086 0.0000 0.0000 21823.0863 -27423.9306 308.4407 -49247.0168 -27258.3624 308.9195 -215.0138 -188.3395 309351.4552 -12.7356 -12.4145 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43300000 PRESSURE: 43300500 -414.779 125.115 -292.445 125.115 -231.118 208.686 -292.445 208.686 -82.1943 GPRESSURE: 43300500 -487.189 63.2441 -137.431 62.384 -252.453 230.498 -328.933 168.176 -10.1028 PRESSAVG: 43300500 -66.9051 -31.0524 -21.7457 -31.0524 37.0471 -48.1897 -21.7457 -48.1897 -14.0262 GPRESSAVG: 43300500 -68.1785 -30.0367 -20.6457 -34.1568 34.6243 -47.8413 -20.9895 -47.7613 -13.3413 TIMING: 43300500 CPU: 7047.21, 0.00856262/step Wall: 7047.21, 0.00856262/step, 15.9348 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43300500 1900.7907 10320.7402 6849.9501 88.4060 -67698.1286 -741.7084 0.0000 0.0000 22093.8779 -27186.0721 312.2680 -49279.9500 -27009.1785 310.2573 -242.6970 -249.9149 309826.9958 -14.6280 -15.6318 LDB: ============= START OF LOAD BALANCING ============== 7050.89 LDB: ============== END OF LOAD BALANCING =============== 7050.89 LDB: =============== DONE WITH MIGRATION ================ 7050.89 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7051.23 LDB: Largest compute 1282 load 0.041005 is 13.6% of average load 0.300402 LDB: Average compute 0.010232 is 3.4% of average load 0.300402 LDB: TIME 7051.23 LOAD: AVG 0.300402 MAX 0.327991 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 7051.23 LOAD: AVG 0.300402 MAX 0.327991 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 7051.24 LOAD: AVG 0.300402 MAX 0.316804 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 7051.24 LDB: =============== DONE WITH MIGRATION ================ 7051.24 Info: useSync: 1 useProxySync: 0 PRESSURE: 43301000 -832.107 187.855 829.992 187.855 121.637 106.558 829.992 106.558 -592.239 GPRESSURE: 43301000 -730.565 85.0185 992.723 167.35 160.34 -38.1467 885.299 83.1218 -637.925 PRESSAVG: 43301000 -83.6076 2.71447 17.0545 2.71447 61.8443 7.56127 17.0545 7.56127 -10.7914 GPRESSAVG: 43301000 -82.9099 0.191289 16.4645 2.56747 61.8175 7.33601 17.2949 8.51412 -10.4404 TIMING: 43301000 CPU: 7051.48, 0.00853381/step Wall: 7051.48, 0.00853381/step, 15.88 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43301000 1915.0190 10327.4296 6880.8836 86.5855 -67631.9057 -688.8726 0.0000 0.0000 21853.4572 -27257.4036 308.8699 -49110.8608 -27088.0867 310.9947 -434.2365 -402.7167 310937.8499 -10.8516 -10.5109 PRESSURE: 43301500 548.058 32.566 -81.3382 32.566 783.256 203.741 -81.3382 203.741 454.047 GPRESSURE: 43301500 603.551 34.7168 -10.6253 1.18312 606.012 221.703 -18.0099 25.9541 531.237 PRESSAVG: 43301500 -54.8947 -24.0996 48.5121 -24.0996 67.8706 5.00466 48.5121 5.00466 -12.4893 GPRESSAVG: 43301500 -55.4852 -20.3814 48.8306 -24.8236 70.3642 5.63492 48.595 5.40085 -13.6089 TIMING: 43301500 CPU: 7055.74, 0.00852339/step Wall: 7055.74, 0.00852339/step, 15.8594 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43301500 1866.4032 10467.9226 6846.8918 74.9093 -68037.3389 -431.9527 0.0000 0.0000 21952.0174 -27261.1473 310.2630 -49213.1647 -27096.2223 310.2378 595.1204 580.2666 309618.1911 0.1622 0.4234 PRESSURE: 43302000 -811.581 213.134 402.077 213.134 725.447 293.257 402.077 293.257 359.814 GPRESSURE: 43302000 -575.162 169.157 332.443 282.774 658.932 260.584 424.831 310.106 269.65 PRESSAVG: 43302000 -50.1788 37.9257 -21.7113 37.9257 55.8717 28.0828 -21.7113 28.0828 8.04997 GPRESSAVG: 43302000 -51.18 34.9939 -20.7988 36.9381 55.2877 29.1924 -20.7287 33.0822 7.98818 TIMING: 43302000 CPU: 7060.01, 0.00854118/step Wall: 7060.01, 0.00854118/step, 15.8913 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43302000 1857.7345 10137.6584 6875.1134 96.2009 -68037.1452 -589.5229 0.0000 0.0000 22087.5197 -27572.4411 312.1781 -49659.9608 -27397.4752 310.0334 91.2266 117.8068 309765.1025 4.5810 4.0319 LDB: ============= START OF LOAD BALANCING ============== 7064.56 LDB: ============== END OF LOAD BALANCING =============== 7064.56 LDB: =============== DONE WITH MIGRATION ================ 7064.56 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7064.91 LDB: Largest compute 388 load 0.039540 is 13.1% of average load 0.301300 LDB: Average compute 0.010303 is 3.4% of average load 0.301300 LDB: TIME 7064.91 LOAD: AVG 0.3013 MAX 0.334599 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 7064.91 LOAD: AVG 0.3013 MAX 0.334599 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 7064.91 LOAD: AVG 0.3013 MAX 0.317731 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 7064.92 LDB: =============== DONE WITH MIGRATION ================ 7064.92 Info: useSync: 1 useProxySync: 0 PRESSURE: 43302500 -237.097 462.197 -242.523 462.197 175.109 285.151 -242.523 285.151 -534.9 GPRESSURE: 43302500 -264.285 367.156 -333.642 239.663 159.371 147.026 -31.5958 291.692 -435.852 PRESSAVG: 43302500 -0.578236 18.4629 -53.2191 18.4629 16.6621 -16.0717 -53.2191 -16.0717 -30.8943 GPRESSAVG: 43302500 -2.97573 17.9015 -55.4765 20.2796 17.0761 -19.5808 -52.8577 -16.408 -30.9374 TIMING: 43302500 CPU: 7064.3, 0.00858198/step Wall: 7064.3, 0.00858198/step, 15.9661 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43302500 1862.3771 10273.3213 6884.6179 91.3986 -67933.7804 -628.6156 0.0000 0.0000 21798.3867 -27652.2944 308.0916 -49450.6810 -27481.7283 309.7019 -198.9629 -180.2554 311046.4645 -4.9368 -5.6124 PRESSURE: 43303000 -480.524 -148.069 232.081 -148.069 -30.9204 -92.8922 232.081 -92.8922 -377.633 GPRESSURE: 43303000 -365.273 -271.982 138.507 -103.885 -115.088 -66.7421 173.639 -111.408 -339.129 PRESSAVG: 43303000 10.4294 76.295 8.40704 76.295 -41.2989 15.7744 8.40704 15.7744 -1.40118 GPRESSAVG: 43303000 10.2583 78.5153 9.00907 77.6686 -41.4504 17.2394 7.18889 15.131 -1.90044 TIMING: 43303000 CPU: 7068.55, 0.00848698/step Wall: 7068.55, 0.00848698/step, 15.7881 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43303000 1826.6654 10154.4968 6876.7289 79.3001 -67790.2541 -539.6418 0.0000 0.0000 21891.4363 -27501.2684 309.4067 -49392.7046 -27322.3916 309.0840 -296.3591 -273.1635 312318.7895 -10.7569 -11.0308 PRESSURE: 43303500 -254.366 -112.502 -120.925 -112.502 -493.416 651.355 -120.925 651.355 197.242 GPRESSURE: 43303500 -242.45 -155.616 -101.032 -146.396 -538.495 547.244 -263.075 585.959 271.607 PRESSAVG: 43303500 -92.1826 -30.228 49.4024 -30.228 37.5127 -79.8783 49.4024 -79.8783 12.4989 GPRESSAVG: 43303500 -92.3508 -32.2344 49.2038 -29.8397 36.9332 -80.6708 49.4428 -78.4729 10.6626 TIMING: 43303500 CPU: 7072.8, 0.00851416/step Wall: 7072.8, 0.00851416/step, 15.8375 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43303500 1864.1701 10272.9663 6869.0539 82.2837 -67784.0245 -687.1238 0.0000 0.0000 21698.7333 -27683.9410 306.6831 -49382.6743 -27515.3964 308.5748 -183.5133 -169.7794 311610.2880 -14.0570 -14.9183 LDB: ============= START OF LOAD BALANCING ============== 7078.2 LDB: ============== END OF LOAD BALANCING =============== 7078.2 LDB: =============== DONE WITH MIGRATION ================ 7078.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7078.54 LDB: Largest compute 1282 load 0.039711 is 13.2% of average load 0.300952 LDB: Average compute 0.010274 is 3.4% of average load 0.300952 LDB: TIME 7078.55 LOAD: AVG 0.300952 MAX 0.326261 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 7078.55 LOAD: AVG 0.300952 MAX 0.326261 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 7078.55 LOAD: AVG 0.300952 MAX 0.317252 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 7078.56 LDB: =============== DONE WITH MIGRATION ================ 7078.56 Info: useSync: 1 useProxySync: 0 PRESSURE: 43304000 21.8457 324.718 70.0244 324.718 353.78 -117.653 70.0244 -117.653 338.688 GPRESSURE: 43304000 25.7518 268.402 -19.4694 293.054 300.256 -189.99 50.9633 -266.27 383.331 PRESSAVG: 43304000 -78.2831 70.2115 36.7992 70.2115 34.2182 -16.5503 36.7992 -16.5503 -5.47937 GPRESSAVG: 43304000 -78.4577 70.2162 38.197 71.4278 33.6916 -15.5368 38.6319 -19.2582 -5.54988 TIMING: 43304000 CPU: 7077.1, 0.00858923/step Wall: 7077.1, 0.00858922/step, 15.976 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43304000 1946.2850 10316.6273 6952.2305 84.7281 -68133.2510 -623.2227 0.0000 0.0000 21851.6577 -27604.9451 308.8445 -49456.6027 -27435.8107 308.2027 238.1044 236.4460 309964.6156 -16.5148 -16.7720 PRESSURE: 43304500 -32.7903 -189.258 80.7946 -189.258 225.715 -73.9676 80.7946 -73.9676 -148.571 GPRESSURE: 43304500 110.222 -119.775 -14.3011 -44.9209 165.558 -174.51 160.05 -78.3547 -194.628 PRESSAVG: 43304500 -67.6172 5.52416 12.4824 5.52416 130.34 -6.48089 12.4824 -6.48089 -26.982 GPRESSAVG: 43304500 -68.2102 5.63473 9.37886 5.22113 129.401 -6.40621 11.6483 -4.3128 -26.5761 TIMING: 43304500 CPU: 7081.35, 0.0085102/step Wall: 7081.35, 0.0085102/step, 15.8278 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43304500 1839.4466 10287.4079 6849.9019 73.4254 -68020.4823 -657.9839 0.0000 0.0000 21878.8460 -27749.4382 309.2288 -49628.2842 -27573.1139 308.4983 14.7848 27.0503 308981.8842 11.9136 11.5382 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 161.158 541.525 -518.36 541.525 -44.8139 -280.719 -518.36 -280.719 -423.728 GPRESSURE: 43305000 228.722 477.859 -325.413 466.584 -131.887 -125.316 -561.323 -294.807 -398.839 PRESSAVG: 43305000 -50.7646 -5.78261 0.229992 -5.78261 34.8961 59.6038 0.229992 59.6038 -13.5535 GPRESSAVG: 43305000 -50.062 -3.83975 0.918808 -5.82172 37.2099 61.0349 -2.23664 57.7157 -13.3423 TIMING: 43305000 CPU: 7085.65, 0.00860094/step Wall: 7085.65, 0.00860094/step, 15.9954 hours remaining, 3838.585938 MB of memory 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 1902.1980 10177.1438 6794.2060 79.7450 -67909.1824 -724.9532 0.0000 0.0000 21768.0505 -27912.7922 307.6628 -49680.8428 -27729.6728 308.2080 -102.4614 -100.6682 309118.4358 -9.8073 -8.7315 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43305000 PRESSURE: 43305500 -365.979 -247.832 81.7049 -247.832 14.3678 -91.7524 81.7049 -91.7524 -67.4811 GPRESSURE: 43305500 -157.45 -211.5 252.281 -228.495 14.8726 8.50532 -98.2602 -90.2768 -223.67 PRESSAVG: 43305500 -19.7584 -12.5254 46.1819 -12.5254 65.9699 78.2385 46.1819 78.2385 -3.58737 GPRESSAVG: 43305500 -21.0728 -10.8281 47.3197 -11.5678 67.4687 76.4588 47.1288 78.5838 -3.50593 TIMING: 43305500 CPU: 7089.95, 0.0085932/step Wall: 7089.95, 0.0085932/step, 15.9798 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43305500 1850.9530 10352.3640 6820.0543 81.8126 -67792.9170 -684.0279 0.0000 0.0000 21948.3761 -27423.3849 310.2115 -49371.7610 -27247.8998 309.5944 -139.6975 -122.0827 311081.0071 14.2081 14.2966 LDB: ============= START OF LOAD BALANCING ============== 7091.92 LDB: ============== END OF LOAD BALANCING =============== 7091.92 LDB: =============== DONE WITH MIGRATION ================ 7091.92 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7092.26 LDB: Largest compute 128 load 0.038354 is 12.8% of average load 0.300321 LDB: Average compute 0.010261 is 3.4% of average load 0.300321 LDB: TIME 7092.27 LOAD: AVG 0.300321 MAX 0.332418 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 7092.27 LOAD: AVG 0.300321 MAX 0.332418 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 7092.27 LOAD: AVG 0.300321 MAX 0.31678 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 7092.28 LDB: =============== DONE WITH MIGRATION ================ 7092.28 Info: useSync: 1 useProxySync: 0 PRESSURE: 43306000 -416.595 58.5734 -308.175 58.5734 598.377 19.3088 -308.175 19.3088 443.672 GPRESSURE: 43306000 -249.665 -32.7664 -135.528 -2.77213 408.451 125.382 -367.136 244.589 417.36 PRESSAVG: 43306000 -37.6358 -5.27435 -15.8433 -5.27435 67.0492 38.6741 -15.8433 38.6741 14.2085 GPRESSAVG: 43306000 -39.3047 -6.89221 -14.7907 -5.78635 62.7863 39.7335 -15.5517 38.5838 14.8076 TIMING: 43306000 CPU: 7094.24, 0.0085692/step Wall: 7094.24, 0.0085692/step, 15.9339 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43306000 1893.0253 10303.0010 6886.7907 86.2519 -67624.4554 -640.7722 0.0000 0.0000 21988.1342 -27108.0245 310.7734 -49096.1587 -26935.6204 310.6090 208.4847 192.0486 311239.3839 14.5406 12.7631 PRESSURE: 43306500 374.257 294.254 -387.26 294.254 789.784 173.898 -387.26 173.898 423.549 GPRESSURE: 43306500 389.556 119.744 -272.812 95.7594 774.406 221.223 -358.952 181.726 462.589 PRESSAVG: 43306500 -52.104 -31.243 -21.1395 -31.243 2.86136 8.94861 -21.1395 8.94861 -24.4246 GPRESSAVG: 43306500 -52.5888 -31.8443 -21.8844 -30.2821 2.04437 8.76128 -19.7578 9.26305 -26.0534 TIMING: 43306500 CPU: 7098.55, 0.00863593/step Wall: 7098.55, 0.00863594/step, 16.0568 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43306500 1889.9603 10357.4003 6820.1206 82.0061 -67800.8939 -514.3706 0.0000 0.0000 22093.8767 -27071.9004 312.2680 -49165.7771 -26893.1986 310.7646 529.1968 542.1837 310467.4556 -24.5558 -25.5326 PRESSURE: 43307000 577.062 259.749 -288.857 259.749 464.781 -202.56 -288.857 -202.56 430.914 GPRESSURE: 43307000 579.882 489.278 -212.988 337.638 517.244 -134.174 -434.307 -71.059 423.21 PRESSAVG: 43307000 -34.3859 5.45197 -57.5975 5.45197 31.3017 42.7584 -57.5975 42.7584 1.76816 GPRESSAVG: 43307000 -33.0574 5.74082 -58.5469 5.81517 30.6854 42.398 -57.5434 43.7858 1.90661 TIMING: 43307000 CPU: 7102.85, 0.00860089/step Wall: 7102.85, 0.00860089/step, 15.9905 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43307000 1899.2650 10373.5121 6854.2354 81.8009 -67650.4639 -607.8624 0.0000 0.0000 21881.1221 -27168.3908 309.2610 -49049.5129 -26997.5880 311.8644 490.9191 506.7784 309798.6246 -0.4387 -0.1552 LDB: ============= START OF LOAD BALANCING ============== 7105.68 LDB: ============== END OF LOAD BALANCING =============== 7105.68 LDB: =============== DONE WITH MIGRATION ================ 7105.68 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7106.02 LDB: Largest compute 128 load 0.042033 is 13.9% of average load 0.301313 LDB: Average compute 0.010294 is 3.4% of average load 0.301313 LDB: TIME 7106.02 LOAD: AVG 0.301313 MAX 0.336515 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 7106.03 LOAD: AVG 0.301313 MAX 0.336515 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 7106.03 LOAD: AVG 0.301313 MAX 0.317742 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 7106.03 LDB: =============== DONE WITH MIGRATION ================ 7106.04 Info: useSync: 1 useProxySync: 0 PRESSURE: 43307500 -911.101 -97.4205 -5.441 -97.4205 -334.724 -15.7245 -5.441 -15.7245 -972.738 GPRESSURE: 43307500 -993.33 -103.679 33.5079 -197.274 -377.847 23.8875 23.1747 42.4561 -811.172 PRESSAVG: 43307500 -2.96563 -26.2027 -16.9894 -26.2027 63.5842 -15.4802 -16.9894 -15.4802 20.3798 GPRESSAVG: 43307500 -5.94372 -23.9222 -18.5901 -24.1445 62.0917 -15.1708 -17.6525 -17.5118 22.0031 TIMING: 43307500 CPU: 7107.12, 0.0085266/step Wall: 7107.12, 0.0085266/step, 15.8512 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43307500 1859.5200 10443.9138 6830.1500 90.9664 -67614.4888 -788.3148 0.0000 0.0000 21801.0006 -27377.2528 308.1285 -49178.2534 -27208.2351 309.3486 -739.5211 -727.4497 310246.3779 26.9994 26.0504 PRESSURE: 43308000 -322.502 -302.361 212.979 -302.361 -12.0366 471.752 212.979 471.752 -645.317 GPRESSURE: 43308000 -347.895 -359.864 127.18 -297.083 47.5934 588.053 105.164 374.61 -591.189 PRESSAVG: 43308000 -62.0269 -48.4745 -31.0154 -48.4745 41.5964 29.5807 -31.0154 29.5807 1.29389 GPRESSAVG: 43308000 -60.1 -46.6809 -30.7509 -49.6878 41.8276 30.3148 -31.6214 32.0797 1.07139 TIMING: 43308000 CPU: 7111.37, 0.00850783/step Wall: 7111.37, 0.00850783/step, 15.8151 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43308000 1906.6846 10374.5795 6850.8960 74.8007 -68105.0795 -483.6287 0.0000 0.0000 22180.9628 -27200.7845 313.4988 -49381.7473 -27024.5591 310.8283 -326.6186 -297.1635 310206.0390 -6.3789 -5.7337 PRESSURE: 43308500 -520.856 30.8084 -244.672 30.8084 -415.963 -324.88 -244.672 -324.88 200.854 GPRESSURE: 43308500 -441.734 -68.506 -268.1 -113.844 -408.216 -202.604 104.066 -290.228 214.078 PRESSAVG: 43308500 -123.554 -38.1968 2.37257 -38.1968 89.9728 -37.5469 2.37257 -37.5469 -22.1134 GPRESSAVG: 43308500 -122.171 -42.7172 3.26579 -40.5005 92.3086 -37.1124 0.145473 -36.4392 -21.0179 TIMING: 43308500 CPU: 7115.62, 0.00849597/step Wall: 7115.62, 0.00849597/step, 15.7919 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43308500 1826.0684 10462.7872 6854.4551 80.5851 -67772.0757 -676.0396 0.0000 0.0000 22069.7907 -27154.4287 311.9275 -49224.2195 -26980.4966 311.8879 -245.3216 -211.9574 312010.1298 -18.5648 -16.9602 LDB: ============= START OF LOAD BALANCING ============== 7119.29 LDB: ============== END OF LOAD BALANCING =============== 7119.29 LDB: =============== DONE WITH MIGRATION ================ 7119.29 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7119.63 LDB: Largest compute 130 load 0.040892 is 13.6% of average load 0.301172 LDB: Average compute 0.010237 is 3.4% of average load 0.301172 LDB: TIME 7119.64 LOAD: AVG 0.301172 MAX 0.328697 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 7119.64 LOAD: AVG 0.301172 MAX 0.328697 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 7119.64 LOAD: AVG 0.301172 MAX 0.317689 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 7119.64 LDB: =============== DONE WITH MIGRATION ================ 7119.64 Info: useSync: 1 useProxySync: 0 PRESSURE: 43309000 32.5454 251.64 104.448 251.64 -310.433 39.106 104.448 39.106 766.534 GPRESSURE: 43309000 30.9292 262.714 57.1062 250.191 -240.252 -66.7128 77.7762 166.664 766.355 PRESSAVG: 43309000 3.93255 -26.324 17.964 -26.324 -4.21624 -22.5574 17.964 -22.5574 29.1057 GPRESSAVG: 43309000 5.62848 -23.3478 17.9987 -25.6575 -0.957359 -22.0424 19.1355 -21.5377 27.3393 TIMING: 43309000 CPU: 7119.9, 0.00856016/step Wall: 7119.9, 0.00856017/step, 15.91 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43309000 1854.5445 10523.8157 6861.1284 72.7454 -67888.7922 -765.6281 0.0000 0.0000 22216.4648 -27125.7216 314.0006 -49342.1864 -26961.3573 312.4521 162.8821 185.6774 312022.9873 9.6073 10.6701 PRESSURE: 43309500 437.617 -349.647 -70.0935 -349.647 239.809 271.649 -70.0935 271.649 455.097 GPRESSURE: 43309500 345.446 -177.265 0.250179 -247.053 254.5 258.444 -169.76 144.933 606.753 PRESSAVG: 43309500 0.55616 -63.3752 15.1611 -63.3752 41.076 -59.6246 15.1611 -59.6246 -2.65432 GPRESSAVG: 43309500 1.14355 -62.4803 14.5365 -62.9093 40.057 -60.1613 18.9996 -58.6757 -0.202883 TIMING: 43309500 CPU: 7124.17, 0.0085369/step Wall: 7124.17, 0.0085369/step, 15.8656 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43309500 1868.5578 10253.7531 6929.1765 89.6472 -67867.3840 -679.8278 0.0000 0.0000 21945.7617 -27460.3153 310.1745 -49406.0771 -27289.8303 311.3503 377.5077 402.2330 308492.0464 12.9926 13.6659 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 156.649 -163.469 -199.632 -163.469 -929.473 7.3117 -199.632 7.3117 -529.882 GPRESSURE: 43310000 15.761 -21.8805 -148.578 -160.708 -894.455 152.512 -151.525 326.881 -366.427 PRESSAVG: 43310000 -74.5346 -35.6342 14.4342 -35.6342 40.444 -39.1001 14.4342 -39.1001 13.3812 GPRESSAVG: 43310000 -73.6938 -38.0646 16.1722 -37.1065 41.2228 -38.7648 13.7904 -37.7451 14.4445 TIMING: 43310000 CPU: 7128.48, 0.00861619/step Wall: 7128.48, 0.00861619/step, 16.0118 hours remaining, 3838.585938 MB of memory 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 1923.0102 10358.9732 6842.7916 82.6973 -67713.7359 -880.6544 0.0000 0.0000 21823.8229 -27563.0951 308.4511 -49386.9180 -27391.3161 309.6276 -434.2354 -415.0405 309780.6915 -6.9031 -6.0088 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43310000 LDB: ============= START OF LOAD BALANCING ============== 7133.03 LDB: ============== END OF LOAD BALANCING =============== 7133.03 LDB: =============== DONE WITH MIGRATION ================ 7133.03 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7133.37 LDB: Largest compute 130 load 0.039352 is 13.1% of average load 0.301287 LDB: Average compute 0.010275 is 3.4% of average load 0.301287 LDB: TIME 7133.38 LOAD: AVG 0.301287 MAX 0.324956 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 7133.38 LOAD: AVG 0.301287 MAX 0.324956 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 7133.38 LOAD: AVG 0.301287 MAX 0.317279 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 7133.38 LDB: =============== DONE WITH MIGRATION ================ 7133.38 Info: useSync: 1 useProxySync: 0 PRESSURE: 43310500 154.073 -93.6358 223.171 -93.6358 -318.352 -31.9773 223.171 -31.9773 -4.6633 GPRESSURE: 43310500 91.8398 -3.92729 179.457 -66.9524 -68.2679 -72.8316 208.471 96.3069 -75.6724 PRESSAVG: 43310500 53.7788 -69.6334 29.255 -69.6334 -92.1728 -16.6299 29.255 -16.6299 -23.1586 GPRESSAVG: 43310500 52.5474 -68.7234 27.4625 -68.8202 -92.8045 -16.2641 29.4126 -18.4351 -22.5967 TIMING: 43310500 CPU: 7132.77, 0.00859097/step Wall: 7132.77, 0.00859097/step, 15.9637 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43310500 1878.1640 10285.1004 6848.5136 79.2134 -67937.7587 -681.3199 0.0000 0.0000 21977.5667 -27550.5205 310.6241 -49528.0872 -27376.5067 308.6367 -56.3139 -17.3669 310042.3384 -20.5175 -20.9513 PRESSURE: 43311000 -521.887 508.2 -50.4266 508.2 -348.696 77.86 -50.4266 77.86 242.796 GPRESSURE: 43311000 -386.036 548.859 43.5574 262.557 -339.913 -12.5675 -43.4582 218.682 97.5375 PRESSAVG: 43311000 -29.538 -36.5144 5.82021 -36.5144 24.7194 41.6168 5.82021 41.6168 19.1038 GPRESSAVG: 43311000 -27.903 -37.4188 8.58867 -36.9351 25.6815 42.5945 3.49875 40.5002 19.7211 TIMING: 43311000 CPU: 7137.01, 0.00848063/step Wall: 7137.01, 0.00848063/step, 15.7575 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43311000 1902.7049 10325.0064 6842.8591 80.7657 -67936.1754 -652.8851 0.0000 0.0000 21891.7918 -27545.9326 309.4118 -49437.7244 -27370.8833 310.2389 -209.2625 -209.4704 309835.0115 4.7617 5.8332 PRESSURE: 43311500 -418.043 94.4744 -86.6587 94.4744 -505.708 218.544 -86.6587 218.544 -174.1 GPRESSURE: 43311500 -349.58 134.882 -120.352 102.167 -496.894 336.924 65.1814 111.562 -177.94 PRESSAVG: 43311500 -65.3768 3.60556 -39.3096 3.60556 67.8723 -18.3953 -39.3096 -18.3953 33.9983 GPRESSAVG: 43311500 -66.5098 3.31596 -40.0889 5.08414 68.946 -19.933 -40.1116 -17.2099 32.6053 TIMING: 43311500 CPU: 7141.27, 0.00851323/step Wall: 7141.27, 0.00851323/step, 15.8169 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43311500 1839.7649 10233.0228 6855.7331 79.6831 -67932.4755 -761.6762 0.0000 0.0000 22051.9135 -27634.0343 311.6749 -49685.9478 -27466.2170 309.6817 -365.9503 -341.4715 308588.4669 12.1646 11.6805 LDB: ============= START OF LOAD BALANCING ============== 7146.68 LDB: ============== END OF LOAD BALANCING =============== 7146.68 LDB: =============== DONE WITH MIGRATION ================ 7146.68 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7147.02 LDB: Largest compute 490 load 0.039563 is 13.0% of average load 0.303691 LDB: Average compute 0.010346 is 3.4% of average load 0.303691 LDB: TIME 7147.02 LOAD: AVG 0.303691 MAX 0.325845 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 7147.03 LOAD: AVG 0.303691 MAX 0.325845 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 7147.03 LOAD: AVG 0.303691 MAX 0.320296 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 7147.03 LDB: =============== DONE WITH MIGRATION ================ 7147.03 Info: useSync: 1 useProxySync: 0 PRESSURE: 43312000 4.3534 32.4792 210.899 32.4792 -301.429 -84.6128 210.899 -84.6128 -41.7992 GPRESSURE: 43312000 -45.7757 69.6651 195.913 66.8769 -250.465 -80.5506 157.197 -216.587 38.5325 PRESSAVG: 43312000 -104.17 -12.3548 -50.1088 -12.3548 59.2525 31.7674 -50.1088 31.7674 24.784 GPRESSAVG: 43312000 -104.065 -11.5823 -46.8009 -12.6053 56.964 31.3409 -49.9462 30.9199 26.5191 TIMING: 43312000 CPU: 7145.58, 0.00861446/step Wall: 7145.58, 0.00861446/step, 16.0038 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43312000 1857.9450 10418.8161 6835.7607 92.6153 -67731.9060 -935.6712 0.0000 0.0000 21996.1609 -27466.2792 310.8869 -49462.4400 -27289.7260 309.8858 -112.9582 -85.9027 310100.6445 -6.7113 -6.8607 PRESSURE: 43312500 -524.129 85.7392 133.157 85.7392 101.699 -289.7 133.157 -289.7 -401.429 GPRESSURE: 43312500 -467.591 -46.1244 252.532 -10.0273 29.5549 -251.721 -155.519 -298.56 -319.363 PRESSAVG: 43312500 -28.8797 -53.0133 -34.4502 -53.0133 74.6226 -59.7533 -34.4502 -59.7533 -27.2808 GPRESSAVG: 43312500 -30.8249 -53.7266 -33.2644 -52.4456 73.0508 -61.2411 -33.4811 -60.0196 -27.0702 TIMING: 43312500 CPU: 7149.83, 0.00851238/step Wall: 7149.83, 0.00851238/step, 15.8129 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43312500 1932.8924 10461.5878 6867.5437 82.1694 -67806.4079 -619.5651 0.0000 0.0000 21955.4875 -27126.2922 310.3120 -49081.7797 -26957.3408 311.2946 -274.6197 -252.4665 309715.4148 6.1540 5.0519 PRESSURE: 43313000 130.062 132.588 -109.199 132.588 623.667 95.7971 -109.199 95.7971 220.872 GPRESSURE: 43313000 227.42 38.866 -154.02 121.854 585.321 -203.214 -52.6931 217.618 175.092 PRESSAVG: 43313000 -29.693 34.1767 -11.8842 34.1767 27.9186 -86.6193 -11.8842 -86.6193 -4.64485 GPRESSAVG: 43313000 -29.7474 33.3303 -10.5394 35.1464 28.5466 -86.2824 -11.3324 -86.3987 -4.96702 TIMING: 43313000 CPU: 7154.09, 0.00850978/step Wall: 7154.09, 0.00850978/step, 15.8069 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43313000 1843.8100 10296.4886 6847.3342 88.6473 -67985.5573 -529.3322 0.0000 0.0000 21987.8095 -27450.7999 310.7688 -49438.6094 -27275.8319 311.4633 324.8671 329.2778 309294.6519 -2.1397 -2.0559 PRESSURE: 43313500 604.989 59.2524 589.356 59.2524 -214.065 485.91 589.356 485.91 735.074 GPRESSURE: 43313500 460.482 -57.7396 471.313 -117.797 -37.0543 585.856 515.064 435.076 752.134 PRESSAVG: 43313500 -33.5076 22.0902 -36.1272 22.0902 17.5303 -8.62516 -36.1272 -8.62516 -26.2691 GPRESSAVG: 43313500 -35.2916 20.474 -37.3676 24.3265 18.5642 -8.73987 -37.257 -8.63516 -26.1341 TIMING: 43313500 CPU: 7158.33, 0.00849267/step Wall: 7158.33, 0.00849267/step, 15.7739 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43313500 1845.3214 10281.3657 6818.5424 89.6374 -67858.7599 -499.4285 0.0000 0.0000 21861.6395 -27461.6819 308.9856 -49323.3215 -27285.1333 310.4977 375.3327 391.8539 310862.5158 -14.0821 -14.2872 LDB: ============= START OF LOAD BALANCING ============== 7160.3 LDB: ============== END OF LOAD BALANCING =============== 7160.3 LDB: =============== DONE WITH MIGRATION ================ 7160.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7160.64 LDB: Largest compute 87 load 0.039489 is 13.1% of average load 0.302375 LDB: Average compute 0.010275 is 3.4% of average load 0.302375 LDB: TIME 7160.64 LOAD: AVG 0.302375 MAX 0.32386 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 7160.65 LOAD: AVG 0.302375 MAX 0.32386 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 7160.65 LOAD: AVG 0.302375 MAX 0.31885 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 7160.65 LDB: =============== DONE WITH MIGRATION ================ 7160.65 Info: useSync: 1 useProxySync: 0 PRESSURE: 43314000 338.971 -265.678 -177.457 -265.678 110.445 81.3737 -177.457 81.3737 75.6338 GPRESSURE: 43314000 337.387 -292.86 -90.2482 -367.623 31.4082 96.8827 -151.239 -109.503 192.776 PRESSAVG: 43314000 66.9184 2.45818 81.4182 2.45818 -39.3829 -66.7952 81.4182 -66.7952 12.7029 GPRESSAVG: 43314000 67.5568 2.00391 81.2062 1.18314 -40.2136 -67.6921 81.3483 -66.8341 11.8283 TIMING: 43314000 CPU: 7162.59, 0.00852311/step Wall: 7162.59, 0.00852311/step, 15.8293 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43314000 1871.4133 10299.3537 6891.9890 82.1794 -67922.4687 -637.9370 0.0000 0.0000 21948.8404 -27466.6299 310.2181 -49415.4703 -27291.4334 309.9711 175.0167 187.1902 308623.1362 13.4128 13.0572 PRESSURE: 43314500 -89.408 -49.9818 -58.8566 -49.9818 59.5117 -173.093 -58.8566 -173.093 654.918 GPRESSURE: 43314500 99.6215 91.7935 69.8303 -78.1147 56.6295 -58.6979 -141.264 -21.057 560.576 PRESSAVG: 43314500 -30.7307 -7.20985 16.9803 -7.20985 86.2843 -10.1552 16.9803 -10.1552 40.3725 GPRESSAVG: 43314500 -29.7493 -4.8799 17.1389 -6.51241 85.3661 -7.90602 15.0841 -10.9368 39.8224 TIMING: 43314500 CPU: 7166.84, 0.00848572/step Wall: 7166.84, 0.00848572/step, 15.7587 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43314500 1820.9949 10351.4568 6853.2629 85.6182 -68013.3464 -513.0939 0.0000 0.0000 21981.4652 -27433.6424 310.6792 -49415.1076 -27256.6528 310.1766 208.3405 238.9423 309987.8937 31.9754 31.8131 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 -269.256 -449.518 -65.4055 -449.518 399.622 -222.171 -65.4055 -222.171 73.299 GPRESSURE: 43315000 -234.968 -325.277 -78.2927 -267.056 495.837 -289.945 73.8363 -119.929 0.659244 PRESSAVG: 43315000 55.1116 12.9785 -13.851 12.9785 15.7502 -19.959 -13.851 -19.959 6.98004 GPRESSAVG: 43315000 53.689 10.4486 -13.7469 13.7243 14.6773 -20.8292 -13.589 -19.0676 5.72939 TIMING: 43315000 CPU: 7171.11, 0.00853717/step Wall: 7171.11, 0.00853717/step, 15.8531 hours remaining, 3838.585938 MB of memory 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 1899.8293 10393.8001 6874.5696 79.2288 -67702.3431 -684.6179 0.0000 0.0000 21849.3191 -27290.2142 308.8115 -49139.5332 -27127.1654 310.0067 67.8883 87.1761 310106.5500 25.9473 24.6986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43315000 LDB: ============= START OF LOAD BALANCING ============== 7173.93 LDB: ============== END OF LOAD BALANCING =============== 7173.93 LDB: =============== DONE WITH MIGRATION ================ 7173.93 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7174.27 LDB: Largest compute 248 load 0.038876 is 12.9% of average load 0.301084 LDB: Average compute 0.010261 is 3.4% of average load 0.301084 LDB: TIME 7174.27 LOAD: AVG 0.301084 MAX 0.326337 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 7174.27 LOAD: AVG 0.301084 MAX 0.326337 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 7174.27 LOAD: AVG 0.301084 MAX 0.317559 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 7174.28 LDB: =============== DONE WITH MIGRATION ================ 7174.28 Info: useSync: 1 useProxySync: 0 PRESSURE: 43315500 -416.579 -233.24 176.785 -233.24 243.893 -92.934 176.785 -92.934 139.804 GPRESSURE: 43315500 -365.081 -298.038 46.5591 -140.738 323.448 -64.2663 128.337 0.0255962 13.6752 PRESSAVG: 43315500 -33.1344 15.1601 -21.7591 15.1601 13.6458 -3.48998 -21.7591 -3.48998 15.0097 GPRESSAVG: 43315500 -33.5537 14.6522 -20.991 13.8908 14.1738 -5.14648 -22.9223 -4.46244 13.5937 TIMING: 43315500 CPU: 7175.36, 0.00850219/step Wall: 7175.36, 0.00850219/step, 15.7869 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43315500 1799.1483 10369.7816 6919.1784 94.4851 -67501.2791 -780.0448 0.0000 0.0000 21967.4536 -27131.2768 310.4811 -49098.7304 -26946.8234 310.8028 -10.9606 -9.3192 310261.7263 -1.4930 -1.9287 PRESSURE: 43316000 -341.005 -264.962 51.4945 -264.962 230.34 245.358 51.4945 245.358 83.0779 GPRESSURE: 43316000 -224.706 -326.552 -59.2189 -245.604 127.221 145.5 67.6995 181.933 113.358 PRESSAVG: 43316000 -40.1455 -25.6342 -6.95537 -25.6342 2.98293 38.199 -6.95537 38.199 30.3096 GPRESSAVG: 43316000 -36.7139 -27.1071 -7.69219 -25.4509 3.77563 38.6843 -6.39602 37.1761 29.6517 TIMING: 43316000 CPU: 7179.61, 0.00850994/step Wall: 7179.61, 0.00850994/step, 15.8001 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43316000 1903.5238 10330.1885 6961.7576 81.4640 -67809.8900 -689.5748 0.0000 0.0000 21897.2716 -27325.2593 309.4892 -49222.5309 -27152.3896 311.1639 -9.1958 5.2911 309949.9697 -2.2843 -1.0955 PRESSURE: 43316500 500.063 138.87 -162.908 138.87 137.121 -265.008 -162.908 -265.008 272.833 GPRESSURE: 43316500 399.218 98.3145 -63.8432 138.913 239.82 -218.13 -60.2406 -52.5279 339.091 PRESSAVG: 43316500 -10.2436 -3.79079 5.33664 -3.79079 28.2508 32.6426 5.33664 32.6426 13.8399 GPRESSAVG: 43316500 -9.22727 -1.40923 4.67733 -6.29806 27.7691 31.8592 4.78673 36.8986 14.3679 TIMING: 43316500 CPU: 7183.88, 0.00853244/step Wall: 7183.88, 0.00853244/step, 15.8407 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43316500 1928.5989 10326.4091 6910.9074 83.3577 -67929.5293 -463.3236 0.0000 0.0000 21965.8008 -27177.7789 310.4578 -49143.5797 -27001.5071 311.1434 303.3390 326.0428 310540.9102 10.6157 10.9699 LDB: ============= START OF LOAD BALANCING ============== 7187.57 LDB: ============== END OF LOAD BALANCING =============== 7187.57 LDB: =============== DONE WITH MIGRATION ================ 7187.57 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7187.92 LDB: Largest compute 2961 load 0.040095 is 13.3% of average load 0.301672 LDB: Average compute 0.010272 is 3.4% of average load 0.301672 LDB: TIME 7187.92 LOAD: AVG 0.301672 MAX 0.336615 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 7187.93 LOAD: AVG 0.301672 MAX 0.336615 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 7187.93 LOAD: AVG 0.301672 MAX 0.318228 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 7187.93 LDB: =============== DONE WITH MIGRATION ================ 7187.93 Info: useSync: 1 useProxySync: 0 PRESSURE: 43317000 668.153 -52.6165 -50.4368 -52.6165 -569.452 -285.807 -50.4368 -285.807 -61.8297 GPRESSURE: 43317000 658.799 -161.359 -49.9163 -51.0488 -532.475 -199.358 -63.0397 -516.03 23.1212 PRESSAVG: 43317000 -30.5798 -18.975 19.3991 -18.975 48.1585 52.3958 19.3991 52.3958 5.44971 GPRESSAVG: 43317000 -28.4088 -18.7567 21.3202 -21.2631 50.8135 52.5852 20.9205 51.622 3.91282 TIMING: 43317000 CPU: 7188.18, 0.0085946/step Wall: 7188.18, 0.0085946/step, 15.9549 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43317000 1847.4750 10539.1077 6890.8224 78.7318 -67312.9408 -870.1538 0.0000 0.0000 22108.4743 -26718.4834 312.4743 -48826.9578 -26542.1458 312.6869 12.2904 49.8150 311006.5698 7.6761 8.7725 PRESSURE: 43317500 307.566 -190.895 -607.503 -190.895 417.976 -58.9082 -607.503 -58.9082 96.4967 GPRESSURE: 43317500 390.139 -117.975 -518.585 -266.985 381.573 -101.195 -480.808 -210.555 105.336 PRESSAVG: 43317500 64.1379 -8.95997 -48.5504 -8.95997 -47.559 27.0179 -48.5504 27.0179 -20.6159 GPRESSAVG: 43317500 64.2 -6.69469 -46.287 -7.84676 -50.3339 29.7962 -46.9627 25.9667 -22.0657 TIMING: 43317500 CPU: 7192.43, 0.00850358/step Wall: 7192.43, 0.00850359/step, 15.7848 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43317500 1899.1576 10397.9059 6895.1186 90.9198 -67815.6716 -326.0534 0.0000 0.0000 22015.9539 -26842.6693 311.1666 -48858.6232 -26676.9443 313.4391 274.0127 292.3493 310680.8110 -1.3456 -2.7332 PRESSURE: 43318000 -392.375 134.14 -313.16 134.14 -935.903 96.2111 -313.16 96.2111 182.967 GPRESSURE: 43318000 -379.585 37.4779 -103.986 209.47 -777.684 246.772 -252.918 198.771 93.1259 PRESSAVG: 43318000 61.8651 7.91642 -8.22987 7.91642 -64.9727 -61.1865 -8.22987 -61.1865 20.2531 GPRESSAVG: 43318000 62.0231 6.30371 -7.41963 9.21076 -66.1544 -62.9829 -9.58725 -60.4219 19.3307 TIMING: 43318000 CPU: 7196.71, 0.00856008/step Wall: 7196.71, 0.00856008/step, 15.8885 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43318000 1847.6734 10459.0431 6852.5756 83.8994 -67302.3434 -912.5401 0.0000 0.0000 21830.3204 -27141.3716 308.5429 -48971.6920 -26974.9423 311.1684 -381.7707 -354.7143 310647.7190 5.7152 5.0665 LDB: ============= START OF LOAD BALANCING ============== 7201.28 LDB: ============== END OF LOAD BALANCING =============== 7201.28 LDB: =============== DONE WITH MIGRATION ================ 7201.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7201.62 LDB: Largest compute 1106 load 0.042032 is 13.9% of average load 0.302368 LDB: Average compute 0.010316 is 3.4% of average load 0.302368 LDB: TIME 7201.62 LOAD: AVG 0.302368 MAX 0.324195 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 7201.63 LOAD: AVG 0.302368 MAX 0.324195 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 7201.63 LOAD: AVG 0.302368 MAX 0.318784 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 7201.63 LDB: =============== DONE WITH MIGRATION ================ 7201.63 Info: useSync: 1 useProxySync: 0 PRESSURE: 43318500 -563.941 -68.1283 -266.685 -68.1283 318.224 -39.231 -266.685 -39.231 -6.25248 GPRESSURE: 43318500 -254.799 -63.1703 -149.103 18.8241 253.076 -17.233 26.6881 16.0416 -124.222 PRESSAVG: 43318500 50.5983 25.6987 2.18902 25.6987 -7.39928 33.4766 2.18902 33.4766 -39.0237 GPRESSAVG: 43318500 51.2393 24.0322 3.07135 25.7454 -7.96782 34.4345 0.934647 36.3321 -39.2047 TIMING: 43318500 CPU: 7201.03, 0.00864869/step Wall: 7201.03, 0.00864869/step, 16.0517 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43318500 1859.5058 10328.7628 6831.9669 92.9974 -67783.7857 -808.2682 0.0000 0.0000 22119.9091 -27358.9118 312.6359 -49478.8210 -27179.8154 310.4997 -83.9899 -41.9819 308930.9504 1.3918 1.3556 PRESSURE: 43319000 295.893 119.32 389.59 119.32 137.595 80.6791 389.59 80.6791 129.73 GPRESSURE: 43319000 260.173 92.5617 459.418 57.8776 152.259 83.0097 235.978 68.3881 167.963 PRESSAVG: 43319000 61.9096 -7.72019 -28.1405 -7.72019 -36.6806 1.81186 -28.1405 1.81186 -5.93109 GPRESSAVG: 43319000 62.3226 -7.7663 -28.4373 -7.14872 -35.969 1.93794 -27.4284 2.6991 -6.70594 TIMING: 43319000 CPU: 7205.28, 0.00850033/step Wall: 7205.28, 0.00850033/step, 15.7752 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43319000 1839.6815 10356.3344 6866.4314 87.0329 -67947.2279 -565.3206 0.0000 0.0000 21820.9032 -27542.1652 308.4098 -49363.0684 -27371.0782 309.4991 187.7394 193.4653 310314.1412 6.4326 6.5493 PRESSURE: 43319500 178.803 -122.187 184.219 -122.187 -240.664 420.208 184.219 420.208 181.028 GPRESSURE: 43319500 260.578 -134.009 274.217 -45.1062 -184.495 424.866 -69.411 473.659 29.701 PRESSAVG: 43319500 55.6603 -30.5691 -46.7598 -30.5691 -18.3581 48.1639 -46.7598 48.1639 10.6877 GPRESSAVG: 43319500 57.1284 -31.6401 -48.2943 -30.1441 -16.7394 48.562 -46.5501 45.8364 10.3728 TIMING: 43319500 CPU: 7209.55, 0.00852737/step Wall: 7209.55, 0.00852737/step, 15.8242 hours remaining, 3838.585938 MB of memory in use. ENERGY: 43319500 1895.7666 10299.3500 6881.8256 77.8031 -67946.9128 -595.7274 0.0000 0.0000 21869.2026 -27518.6921 309.0925 -49387.8948 -27343.7640 309.0434 39.7225 35.2614 310189.4027 15.9966 16.9206 LDB: ============= START OF LOAD BALANCING ============== 7214.94 LDB: ============== END OF LOAD BALANCING =============== 7214.94 LDB: =============== DONE WITH MIGRATION ================ 7214.94 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7215.28 LDB: Largest compute 468 load 0.038883 is 12.9% of average load 0.300726 LDB: Average compute 0.010279 is 3.4% of average load 0.300726 LDB: TIME 7215.28 LOAD: AVG 0.300726 MAX 0.326799 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.59 MB LDB: TIME 7215.29 LOAD: AVG 0.300726 MAX 0.326799 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: TIME 7215.29 LOAD: AVG 0.300726 MAX 0.316566 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3838.59 MB LDB: ============== END OF LOAD BALANCING =============== 7215.29 LDB: =============== DONE WITH MIGRATION ================ 7215.29 Info: useSync: 1 useProxySync: 0 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 -92.1997 -135.32 303.017 -135.32 152.665 135.622 303.017 135.622 -212.341 GPRESSURE: 43320000 -285.461 -182.354 58.8317 -358.618 229.85 220.148 229.432 108.44 -3.68804 PRESSAVG: 43320000 37.3387 -1.12974 0.448116 -1.12974 -62.0888 31.2787 0.448116 31.2787 -1.9867 GPRESSAVG: 43320000 39.0904 -0.827113 2.23802 -2.22863 -62.3505 30.8111 -1.52645 32.2495 -1.22757 TIMING: 43320000 CPU: 7213.85, 0.00860113/step Wall: 7213.85, 0.00860113/step, 15.9599 hours remaining, 3850.585938 MB of memory 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 1929.6506 10479.5482 6853.0851 87.7445 -67789.8313 -707.2253 0.0000 0.0000 21791.3989 -27355.6294 307.9928 -49147.0282 -27192.9306 309.7996 -50.6252 -19.7663 309788.9281 -8.9123 -8.1625 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43320000 PRESSURE: 43320500 120.947 535.022 422.135 535.022 4.71718 -31.0709 422.135 -31.0709 619.467 GPRESSURE: 43320500 26.4443 463.96 355.495 522.77 37.0301 -61.2216 457.423 87.5932 675.989 PRESSAVG: 43320500 5.93743 25.9048 -8.68731 25.9048 -48.5211 -21.9287 -8.68731 -21.9287 -10.4396 GPRESSAVG: 43320500 7.33947 25.1891 -9.40071 23.3721 -48.1594 -20.686 -6.76046 -20.963 -11.6042 TIMING: 43320500 CPU: 7218.16, 0.00862618/step Wall: 7218.16, 0.00862618/step, 16.0052 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43320500 1879.7806 10240.6265 6873.3339 78.5228 -67820.2642 -675.9517 0.0000 0.0000 22057.2500 -27366.7021 311.7503 -49423.9521 -27190.6320 310.4381 248.3771 246.4879 310056.5807 -17.6744 -17.4747 PRESSURE: 43321000 209.827 -29.9325 124.584 -29.9325 -202.449 -39.4765 124.584 -39.4765 -78.8135 GPRESSURE: 43321000 237.844 -85.9944 132.948 -56.2305 -118.161 86.9773 226.344 -61.8812 -157.579 PRESSAVG: 43321000 -14.4411 26.0075 0.180884 26.0075 16.6572 29.2622 0.180884 29.2622 36.6548 GPRESSAVG: 43321000 -13.7078 25.9411 1.42119 24.8233 16.5458 31.2606 0.318727 30.3491 37.6357 TIMING: 43321000 CPU: 7222.41, 0.00851053/step Wall: 7222.41, 0.00851053/step, 15.7894 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43321000 1902.4037 10312.5779 6857.8572 82.9835 -67845.5377 -574.6516 0.0000 0.0000 21854.1617 -27410.2053 308.8799 -49264.3670 -27249.2914 310.6920 -23.8118 -12.6320 310557.2614 12.9570 13.4912 PRESSURE: 43321500 544.336 251.239 -266.408 251.239 36.9495 -17.2459 -266.408 -17.2459 -123.865 GPRESSURE: 43321500 527.991 201.093 -257.936 428.254 106.891 27.5518 -243.499 -66.0756 -124.488 PRESSAVG: 43321500 16.371 -25.8543 15.0243 -25.8543 -6.27797 -6.87842 15.0243 -6.87842 43.6868 GPRESSAVG: 43321500 15.4474 -26.606 15.8193 -25.8222 -6.43811 -7.0259 16.3195 -6.2773 43.6055 TIMING: 43321500 CPU: 7226.7, 0.00857018/step Wall: 7226.7, 0.00857018/step, 15.8989 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43321500 1831.4403 10410.2517 6867.7916 72.4019 -67692.5015 -660.3391 0.0000 0.0000 21961.6823 -27209.2728 310.3996 -49170.9551 -27035.4986 309.9335 152.4737 170.1311 310182.4330 17.9266 17.5383 LDB: ============= START OF LOAD BALANCING ============== 7228.67 LDB: ============== END OF LOAD BALANCING =============== 7228.67 LDB: =============== DONE WITH MIGRATION ================ 7228.67 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7229.01 LDB: Largest compute 121 load 0.040053 is 13.3% of average load 0.301304 LDB: Average compute 0.010256 is 3.4% of average load 0.301304 LDB: TIME 7229.02 LOAD: AVG 0.301304 MAX 0.333248 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7229.02 LOAD: AVG 0.301304 MAX 0.333248 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7229.02 LOAD: AVG 0.301304 MAX 0.317873 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7229.02 LDB: =============== DONE WITH MIGRATION ================ 7229.03 Info: useSync: 1 useProxySync: 0 PRESSURE: 43322000 18.5661 142.495 109.534 142.495 124.016 -207.809 109.534 -207.809 222.745 GPRESSURE: 43322000 -144.564 55.1864 -64.3126 149.815 224.51 -318.08 -164.582 -190.25 365.929 PRESSAVG: 43322000 -41.2489 39.6921 -44.6411 39.6921 7.28717 -28.7818 -44.6411 -28.7818 -0.532256 GPRESSAVG: 43322000 -43.6955 38.8135 -46.305 40.3306 5.93084 -29.0292 -47.1438 -30.3371 0.436142 TIMING: 43322000 CPU: 7230.98, 0.00856536/step Wall: 7230.98, 0.00856536/step, 15.8888 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43322000 1930.8702 10309.1124 6850.0430 85.7998 -67789.2509 -788.9038 0.0000 0.0000 21982.3664 -27419.9629 310.6919 -49402.3292 -27243.2448 310.1233 121.7756 148.6249 308722.4031 -11.4980 -12.4428 PRESSURE: 43322500 -66.1552 -110.916 204.339 -110.916 -536.241 -188.062 204.339 -188.062 -209.34 GPRESSURE: 43322500 -80.7619 39.0676 225.29 -188.763 -547.571 -189.431 100.294 -125.37 -145.434 PRESSAVG: 43322500 22.9096 86.004 -36.6953 86.004 32.0236 36.2492 -36.6953 36.2492 6.78732 GPRESSAVG: 43322500 22.0058 85.3977 -37.118 84.4571 29.4552 36.5361 -38.3249 34.3318 6.34705 TIMING: 43322500 CPU: 7235.22, 0.00847254/step Wall: 7235.22, 0.00847254/step, 15.7154 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43322500 1904.2640 10300.5352 6780.0937 84.8049 -67610.3409 -667.5142 0.0000 0.0000 21815.5245 -27392.6328 308.3338 -49208.1573 -27221.4562 310.3171 -270.5788 -257.9223 310704.2435 20.5735 19.2694 PRESSURE: 43323000 -217.86 -80.7729 -271.2 -80.7729 301.851 -275.686 -271.2 -275.686 -298.386 GPRESSURE: 43323000 -33.4665 83.0661 -305.017 -164.239 110.966 -125.575 -217.157 -54.0269 -199.706 PRESSAVG: 43323000 16.0365 5.05946 0.771914 5.05946 -26.7778 -21.4466 0.771914 -21.4466 -8.2431 GPRESSAVG: 43323000 16.1691 4.46328 1.03316 7.43837 -26.5438 -25.0196 1.22842 -21.009 -8.37855 TIMING: 43323000 CPU: 7239.46, 0.00849329/step Wall: 7239.46, 0.00849329/step, 15.7527 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43323000 1847.0606 10473.2980 6858.9565 73.1686 -68028.1191 -500.4286 0.0000 0.0000 21991.9700 -27284.0939 310.8276 -49276.0639 -27103.7645 310.3271 -71.4650 -40.7357 310778.9052 -6.3282 -6.2511 LDB: ============= START OF LOAD BALANCING ============== 7242.3 LDB: ============== END OF LOAD BALANCING =============== 7242.3 LDB: =============== DONE WITH MIGRATION ================ 7242.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7242.65 LDB: Largest compute 167 load 0.040831 is 13.5% of average load 0.302964 LDB: Average compute 0.010288 is 3.4% of average load 0.302964 LDB: TIME 7242.65 LOAD: AVG 0.302964 MAX 0.330935 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7242.65 LOAD: AVG 0.302964 MAX 0.330935 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7242.66 LOAD: AVG 0.302964 MAX 0.319176 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7242.66 LDB: =============== DONE WITH MIGRATION ================ 7242.66 Info: useSync: 1 useProxySync: 0 PRESSURE: 43323500 120.536 -23.0829 -332.105 -23.0829 -53.0862 265.414 -332.105 265.414 -108.989 GPRESSURE: 43323500 188.287 -60.9515 -254.668 -85.8729 -10.7961 214.916 -273.781 135.573 -97.6622 PRESSAVG: 43323500 -6.90188 20.614 45.7726 20.614 15.6299 -12.278 45.7726 -12.278 -22.8238 GPRESSAVG: 43323500 -3.42386 22.6951 45.088 21.0776 16.1497 -12.3515 46.0412 -11.8163 -21.7199 TIMING: 43323500 CPU: 7243.74, 0.00855369/step Wall: 7243.74, 0.00855369/step, 15.8635 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43323500 1873.5013 10307.2529 6836.7094 78.7934 -67735.8815 -700.9553 0.0000 0.0000 21877.1770 -27463.4028 309.2052 -49340.5798 -27290.3809 310.4253 -13.8466 26.6097 309741.3818 -4.6986 -2.9980 PRESSURE: 43324000 -439.53 -253.688 -120.599 -253.688 218.599 209.059 -120.599 209.059 -604.746 GPRESSURE: 43324000 -321.973 -176.684 1.4736 -62.0478 110.935 268.31 47.0052 142.598 -576.97 PRESSAVG: 43324000 -15.7775 38.5843 0.2693 38.5843 28.314 -38.3736 0.2693 -38.3736 -19.1797 GPRESSAVG: 43324000 -15.5103 36.9271 -0.177065 39.0393 28.6682 -36.942 -1.4503 -38.0482 -18.6485 TIMING: 43324000 CPU: 7248, 0.00851497/step Wall: 7248, 0.00851498/step, 15.7905 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43324000 1889.6421 10317.3220 6810.7400 75.7182 -67313.3024 -1026.1245 0.0000 0.0000 21957.4318 -27288.5727 310.3395 -49246.0045 -27118.1832 309.8828 -275.2256 -262.6696 310727.9656 -2.2144 -1.8302 PRESSURE: 43324500 -951.791 -44.3197 82.6098 -44.3197 -89.488 -130.295 82.6098 -130.295 -579.238 GPRESSURE: 43324500 -827.091 -16.1194 163.111 82.3387 -164.353 -15.0198 136.988 -113.983 -489.393 PRESSAVG: 43324500 39.8219 -0.145142 -18.5986 -0.145142 -41.1415 18.1169 -18.5986 18.1169 8.45667 GPRESSAVG: 43324500 39.6058 -1.08075 -19.2187 -0.584714 -40.9144 19.1148 -20.2218 19.6206 9.37017 TIMING: 43324500 CPU: 7252.27, 0.00854888/step Wall: 7252.27, 0.00854888/step, 15.8522 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43324500 1914.6410 10186.7475 6867.3573 96.2610 -67545.1731 -912.7105 0.0000 0.0000 22046.1393 -27346.7376 311.5933 -49392.8769 -27171.4297 309.9421 -540.1725 -493.6122 310223.7653 2.3790 2.6872 LDB: ============= START OF LOAD BALANCING ============== 7255.96 LDB: ============== END OF LOAD BALANCING =============== 7255.96 LDB: =============== DONE WITH MIGRATION ================ 7255.96 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7256.3 LDB: Largest compute 2882 load 0.042017 is 14.0% of average load 0.300842 LDB: Average compute 0.010290 is 3.4% of average load 0.300842 LDB: TIME 7256.3 LOAD: AVG 0.300842 MAX 0.329178 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7256.31 LOAD: AVG 0.300842 MAX 0.329178 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7256.31 LOAD: AVG 0.300842 MAX 0.317136 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7256.31 LDB: =============== DONE WITH MIGRATION ================ 7256.32 Info: useSync: 1 useProxySync: 0 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 -33.0527 -254.474 -34.985 -254.474 233.826 240.788 -34.985 240.788 -4.8809 GPRESSURE: 43325000 65.5452 -182.674 3.10606 -15.2927 305.944 131.845 8.66284 250.355 -100.225 PRESSAVG: 43325000 31.7967 -10.9441 -2.7364 -10.9441 -10.4501 -13.7313 -2.7364 -13.7313 4.95036 GPRESSAVG: 43325000 31.6742 -9.38651 -3.70627 -11.0796 -10.9791 -12.3982 -1.85684 -12.3511 4.35186 TIMING: 43325000 CPU: 7256.58, 0.00860944/step Wall: 7256.58, 0.00860944/step, 15.9633 hours remaining, 3850.585938 MB of memory 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 1842.5333 10339.0407 6872.9746 85.9537 -67511.9990 -815.5759 0.0000 0.0000 22079.7770 -27107.2957 312.0687 -49187.0726 -26928.4533 311.1694 65.2975 90.4214 310868.4325 8.7657 8.3490 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43325000 PRESSURE: 43325500 -350.844 7.17779 -44.1274 7.17779 136.704 -469.341 -44.1274 -469.341 340.287 GPRESSURE: 43325500 -291.881 211.078 -43.8095 -14.7998 135.041 -571.467 -1.20864 -507.91 344.969 PRESSAVG: 43325500 31.3274 -30.5635 -41.2911 -30.5635 -56.1211 -69.0314 -41.2911 -69.0314 10.4059 GPRESSAVG: 43325500 31.4219 -27.8517 -41.8637 -32.4474 -53.0845 -68.2245 -38.7646 -69.0279 9.67033 TIMING: 43325500 CPU: 7260.87, 0.00858187/step Wall: 7260.87, 0.00858187/step, 15.911 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43325500 1909.3933 10442.2064 6834.2071 82.1549 -67579.2980 -592.2441 0.0000 0.0000 21925.0025 -26978.5779 309.8811 -48903.5804 -26812.4824 311.4128 42.0488 62.7096 311719.6738 -4.7959 -3.9974 PRESSURE: 43326000 699.998 270.752 -67.075 270.752 -150.5 497.087 -67.075 497.087 545.129 GPRESSURE: 43326000 626.709 195.659 -99.0981 151.272 -71.6033 391.686 -6.56188 347.293 537.043 PRESSAVG: 43326000 43.1307 2.14066 -50.0853 2.14066 -33.0126 -81.6851 -50.0853 -81.6851 0.493134 GPRESSAVG: 43326000 43.1706 2.08425 -49.7289 1.78849 -34.9939 -80.5635 -50.1857 -80.018 2.50703 TIMING: 43326000 CPU: 7265.13, 0.00852474/step Wall: 7265.13, 0.00852474/step, 15.8039 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43326000 1912.7465 10281.2607 6877.5090 82.4350 -67916.5824 -497.5430 0.0000 0.0000 21950.6557 -27309.5186 310.2437 -49260.1742 -27144.1095 311.0231 364.8755 364.0494 310967.8748 3.5371 3.5612 LDB: ============= START OF LOAD BALANCING ============== 7269.68 LDB: ============== END OF LOAD BALANCING =============== 7269.68 LDB: =============== DONE WITH MIGRATION ================ 7269.68 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7270.02 LDB: Largest compute 3088 load 0.040029 is 13.3% of average load 0.300559 LDB: Average compute 0.010255 is 3.4% of average load 0.300559 LDB: TIME 7270.02 LOAD: AVG 0.300559 MAX 0.329437 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7270.03 LOAD: AVG 0.300559 MAX 0.329437 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7270.03 LOAD: AVG 0.300559 MAX 0.316974 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7270.03 LDB: =============== DONE WITH MIGRATION ================ 7270.03 Info: useSync: 1 useProxySync: 0 PRESSURE: 43326500 -113.465 46.1397 271.162 46.1397 192.47 14.5904 271.162 14.5904 -369.194 GPRESSURE: 43326500 -12.2364 -87.8855 368.847 323.216 278.193 71.6419 208.237 -38.4481 -435.092 PRESSAVG: 43326500 56.8432 -14.6172 -21.5048 -14.6172 -15.3869 -1.72008 -21.5048 -1.72008 -27.8796 GPRESSAVG: 43326500 55.7269 -13.3572 -21.4569 -13.7251 -12.8036 -2.44225 -21.396 -1.81264 -28.7873 TIMING: 43326500 CPU: 7269.42, 0.00857392/step Wall: 7269.42, 0.00857392/step, 15.8939 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43326500 1866.3581 10238.3583 6871.3151 82.8856 -67530.2083 -860.5271 0.0000 0.0000 21932.5533 -27399.2649 309.9879 -49331.8182 -27226.9413 309.9516 -96.7298 -56.3785 309884.1499 4.5256 4.7120 PRESSURE: 43327000 -274.631 -314.146 -132.826 -314.146 -42.6747 -175.021 -132.826 -175.021 -909.727 GPRESSURE: 43327000 -177.315 -379.377 54.7014 -576.513 -173.738 -153.689 -16.7506 -170.222 -789.352 PRESSAVG: 43327000 -27.2964 37.88 36.0206 37.88 17.8502 -27.5778 36.0206 -27.5778 -5.61915 GPRESSAVG: 43327000 -26.5324 37.984 35.9036 37.793 18.2825 -27.7713 37.0822 -24.0571 -4.14145 TIMING: 43327000 CPU: 7273.68, 0.00852568/step Wall: 7273.68, 0.00852568/step, 15.8033 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43327000 1894.7212 10489.5243 6834.0770 71.7227 -67714.6580 -804.4761 0.0000 0.0000 22129.5384 -27099.5507 312.7720 -49229.0890 -26920.9111 310.5593 -409.0111 -380.1349 310197.0888 -5.0218 -4.1304 PRESSURE: 43327500 381.882 -328.214 156.664 -328.214 391.972 -33.7332 156.664 -33.7332 -208.884 GPRESSURE: 43327500 333.397 -250.891 315.074 -326.795 497.377 -92.8775 97.7482 61.2138 -206.606 PRESSAVG: 43327500 -10.7444 6.97994 36.6791 6.97994 36.2768 -1.07464 36.6791 -1.07464 11.367 GPRESSAVG: 43327500 -10.2483 6.03804 35.0853 6.5216 34.3258 -0.627539 35.6844 -1.70635 11.5745 TIMING: 43327500 CPU: 7277.9, 0.00843692/step Wall: 7277.9, 0.00843692/step, 15.6376 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43327500 1841.9418 10383.4324 6784.5885 73.4485 -67657.6964 -558.4920 0.0000 0.0000 22076.5191 -27056.2580 312.0226 -49132.7771 -26878.0641 311.3648 188.3235 208.0559 310877.7201 12.2998 11.8840 LDB: ============= START OF LOAD BALANCING ============== 7283.25 LDB: ============== END OF LOAD BALANCING =============== 7283.25 LDB: =============== DONE WITH MIGRATION ================ 7283.25 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7283.59 LDB: Largest compute 1532 load 0.039790 is 13.2% of average load 0.300344 LDB: Average compute 0.010254 is 3.4% of average load 0.300344 LDB: TIME 7283.59 LOAD: AVG 0.300344 MAX 0.330479 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7283.6 LOAD: AVG 0.300344 MAX 0.330479 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7283.6 LOAD: AVG 0.300344 MAX 0.316512 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7283.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7283.6 PRESSURE: 43328000 -182.237 5.24522 149.532 5.24522 572.281 350.938 149.532 350.938 136.569 GPRESSURE: 43328000 -28.7531 -42.3453 156.802 150.823 487.219 412.754 -103.097 143.876 91.1416 PRESSAVG: 43328000 -23.7026 30.4717 55.4447 30.4717 30.7885 29.1042 55.4447 29.1042 30.5603 GPRESSAVG: 43328000 -24.2967 31.682 56.9474 29.5477 31.1299 28.2369 55.3328 31.1458 31.1371 TIMING: 43328000 CPU: 7282.14, 0.00848676/step Wall: 7282.14, 0.00848676/step, 15.7288 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43328000 1887.4126 10394.5340 6897.0729 76.0923 -67878.0156 -578.0026 0.0000 0.0000 22042.6499 -27158.2566 311.5439 -49200.9065 -26992.0571 310.7634 175.5376 183.2024 311045.2380 12.5487 12.6568 PRESSURE: 43328500 197.252 97.0654 368.651 97.0654 -142.456 148.713 368.651 148.713 -204.597 GPRESSURE: 43328500 243.896 22.8385 187.563 66.2802 -111.256 -40.0013 241.288 279.256 -226.795 PRESSAVG: 43328500 23.62 58.736 -26.7429 58.736 31.9214 -17.8433 -26.7429 -17.8433 20.2312 GPRESSAVG: 43328500 23.3509 58.3094 -26.8467 58.0597 33.2362 -16.4864 -25.8378 -19.1028 19.4272 TIMING: 43328500 CPU: 7286.37, 0.00845401/step Wall: 7286.37, 0.00845401/step, 15.6669 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43328500 1859.2145 10244.3192 6871.7424 75.5545 -67767.9285 -526.3389 0.0000 0.0000 21930.2893 -27313.1476 309.9559 -49243.4369 -27144.2672 310.8861 -49.9335 -31.3850 310937.3303 25.2575 25.3381 PRESSURE: 43329000 134.767 579.959 260.811 579.959 932.275 16.0551 260.811 16.0551 298.228 GPRESSURE: 43329000 141.524 504.448 289.364 499.229 857.227 45.0135 172.12 -45.7812 388.546 PRESSAVG: 43329000 9.87989 -51.9882 -1.16878 -51.9882 37.6214 30.5898 -1.16878 30.5898 4.46288 GPRESSAVG: 43329000 10.3617 -50.4893 -2.51618 -51.3688 37.3796 31.2975 -1.12229 30.8109 5.92891 TIMING: 43329000 CPU: 7290.65, 0.00855281/step Wall: 7290.65, 0.00855281/step, 15.8488 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43329000 1867.1641 10392.3217 6850.2269 72.3381 -67919.4388 -471.6558 0.0000 0.0000 22099.5931 -27109.4507 312.3488 -49209.0437 -26940.4867 310.2723 455.0901 462.4325 312063.5708 17.3214 17.8901 PRESSURE: 43329500 144.864 71.925 -391.831 71.925 86.1593 36.85 -391.831 36.85 -144.091 GPRESSURE: 43329500 237.286 93.6218 -361.994 137.063 -111.089 74.9896 -393.332 20.1958 51.7521 PRESSAVG: 43329500 7.96163 -33.3599 -3.02663 -33.3599 23.2082 12.423 -3.02663 12.423 8.26452 GPRESSAVG: 43329500 7.3321 -32.8065 -3.40913 -32.9354 21.9102 13.3853 -3.61873 13.4956 8.64054 TIMING: 43329500 CPU: 7294.86, 0.0084261/step Wall: 7294.86, 0.0084261/step, 15.6129 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43329500 1843.9698 10364.6322 6865.5058 83.1554 -67847.5492 -557.6210 0.0000 0.0000 21927.4013 -27320.5056 309.9150 -49247.9069 -27143.8187 309.7632 28.9777 59.3165 311889.9119 13.1448 12.6276 LDB: ============= START OF LOAD BALANCING ============== 7296.83 LDB: ============== END OF LOAD BALANCING =============== 7296.83 LDB: =============== DONE WITH MIGRATION ================ 7296.83 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7297.17 LDB: Largest compute 140 load 0.041005 is 13.6% of average load 0.300621 LDB: Average compute 0.010243 is 3.4% of average load 0.300621 LDB: TIME 7297.18 LOAD: AVG 0.300621 MAX 0.325466 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7297.18 LOAD: AVG 0.300621 MAX 0.325466 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7297.18 LOAD: AVG 0.300621 MAX 0.316616 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7297.18 LDB: =============== DONE WITH MIGRATION ================ 7297.18 Info: useSync: 1 useProxySync: 0 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 435.7 111.685 77.8168 111.685 30.6697 227.767 77.8168 227.767 345.502 GPRESSURE: 43330000 568.852 8.14927 -165.977 77.9078 157.882 11.8428 39.0323 175.122 230.38 PRESSAVG: 43330000 25.5815 -91.6987 13.7734 -91.6987 4.10314 -0.339166 13.7734 -0.339166 3.37423 GPRESSAVG: 43330000 28.2401 -91.8934 13.6359 -92.5399 3.17936 -2.76144 14.3956 0.486332 3.44391 TIMING: 43330000 CPU: 7299.16, 0.00860504/step Wall: 7299.16, 0.00860504/step, 15.9432 hours remaining, 3850.585938 MB of memory 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 1826.6121 10354.3611 6882.8734 91.2634 -67681.4879 -744.1812 0.0000 0.0000 22009.0361 -27261.5231 311.0688 -49270.5592 -27091.1961 310.4764 270.6240 319.0382 310903.4088 11.0196 11.6211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43330000 PRESSURE: 43330500 -97.536 213.292 -244.212 213.292 -174.054 -51.5753 -244.212 -51.5753 -107.983 GPRESSURE: 43330500 -100.982 259.457 -180.222 354.648 -11.2862 19.5258 -342.974 13.3081 -154.593 PRESSAVG: 43330500 -0.844022 47.6185 31.0833 47.6185 18.546 5.43634 31.0833 5.43634 -11.2055 GPRESSAVG: 43330500 -3.34339 46.8614 32.7894 44.729 18.7636 8.03562 29.7718 3.28224 -11.871 TIMING: 43330500 CPU: 7303.44, 0.0085508/step Wall: 7303.44, 0.0085508/step, 15.8415 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43330500 1904.0544 10226.1965 6872.9286 81.3193 -67841.6678 -584.1446 0.0000 0.0000 21953.8896 -27387.4240 310.2894 -49341.3136 -27209.8634 309.4275 -126.5243 -88.9538 311171.2912 2.1655 1.1830 PRESSURE: 43331000 33.2567 -30.8891 604.248 -30.8891 -268.645 116.901 604.248 116.901 340.831 GPRESSURE: 43331000 55.2031 15.7211 564.78 -153.128 -221.104 167.496 321.033 61.331 266.383 PRESSAVG: 43331000 3.70967 -2.83194 22.9479 -2.83194 -58.3786 -6.86007 22.9479 -6.86007 -9.82978 GPRESSAVG: 43331000 6.43148 -4.02367 20.5935 -1.30095 -58.1878 -7.29979 22.6754 -6.3339 -11.0078 TIMING: 43331000 CPU: 7307.69, 0.00850024/step Wall: 7307.69, 0.00850024/step, 15.7467 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43331000 1851.4219 10278.1591 6856.7894 81.3624 -67869.9957 -476.3899 0.0000 0.0000 21960.7772 -27317.8756 310.3868 -49278.6529 -27145.6101 308.8617 35.1474 33.4940 312566.5656 -21.4996 -20.9214 LDB: ============= START OF LOAD BALANCING ============== 7310.5 LDB: ============== END OF LOAD BALANCING =============== 7310.5 LDB: =============== DONE WITH MIGRATION ================ 7310.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7310.84 LDB: Largest compute 130 load 0.041839 is 13.9% of average load 0.300470 LDB: Average compute 0.010250 is 3.4% of average load 0.300470 LDB: TIME 7310.85 LOAD: AVG 0.30047 MAX 0.32431 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7310.85 LOAD: AVG 0.30047 MAX 0.32431 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7310.85 LOAD: AVG 0.30047 MAX 0.316984 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7310.85 LDB: =============== DONE WITH MIGRATION ================ 7310.85 Info: useSync: 1 useProxySync: 0 PRESSURE: 43331500 -48.6528 38.6128 401.305 38.6128 35.3494 -73.5133 401.305 -73.5133 91.4934 GPRESSURE: 43331500 141.777 53.4858 496.444 115.055 -78.3955 -87.0161 127.265 -207.343 130.042 PRESSAVG: 43331500 -7.28071 16.298 -21.0419 16.298 -38.1163 5.54383 -21.0419 5.54383 12.9484 GPRESSAVG: 43331500 -7.9154 15.6745 -24.1496 15.1247 -36.2542 4.39992 -21.3481 3.90368 12.8051 TIMING: 43331500 CPU: 7311.94, 0.00851035/step Wall: 7311.94, 0.00851035/step, 15.7642 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43331500 1853.4453 10424.1651 6829.2168 89.5650 -67604.3937 -744.5887 0.0000 0.0000 21717.6633 -27434.9269 306.9507 -49152.5902 -27269.5841 309.5094 26.0633 64.4744 310308.8210 -10.8162 -10.4549 PRESSURE: 43332000 296.719 168.964 239.345 168.964 319.74 -11.1666 239.345 -11.1666 4.59799 GPRESSURE: 43332000 397.607 -79.1324 323.747 258.197 311.739 178.375 277.701 35.308 50.0367 PRESSAVG: 43332000 21.0111 10.79 -79.5945 10.79 -41.1516 34.3017 -79.5945 34.3017 8.30378 GPRESSAVG: 43332000 20.7171 10.7138 -77.916 9.97389 -41.5854 36.6236 -78.0412 33.3017 7.70795 TIMING: 43332000 CPU: 7316.24, 0.00858514/step Wall: 7316.24, 0.00858514/step, 15.9016 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43332000 1897.3658 10404.3208 6869.1139 76.9288 -67708.1641 -613.4175 0.0000 0.0000 21776.6260 -27297.2262 307.7840 -49073.8522 -27126.5307 308.8785 207.0190 253.1278 311074.3889 -3.9456 -4.3868 PRESSURE: 43332500 -222.183 89.9173 359.463 89.9173 8.05171 -20.0118 359.463 -20.0118 -274.164 GPRESSURE: 43332500 -111.306 160.949 401.246 77.5075 -101.232 173.617 215.015 -62.1294 -227.578 PRESSAVG: 43332500 55.5566 -6.96408 6.20943 -6.96408 20.6613 -47.8963 6.20943 -47.8963 25.8285 GPRESSAVG: 43332500 54.8633 -7.0118 5.437 -6.36952 17.0011 -47.5098 5.9484 -46.5924 28.7966 TIMING: 43332500 CPU: 7320.52, 0.00856928/step Wall: 7320.52, 0.00856928/step, 15.871 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43332500 1834.7845 10415.3840 6828.8835 86.0495 -67911.4923 -666.8122 0.0000 0.0000 22144.9292 -27268.2738 312.9895 -49413.2031 -27094.3064 310.0348 -162.7649 -146.7055 310209.3208 34.0155 33.5537 LDB: ============= START OF LOAD BALANCING ============== 7324.2 LDB: ============== END OF LOAD BALANCING =============== 7324.2 LDB: =============== DONE WITH MIGRATION ================ 7324.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7324.55 LDB: Largest compute 154 load 0.039560 is 13.1% of average load 0.300890 LDB: Average compute 0.010291 is 3.4% of average load 0.300890 LDB: TIME 7324.55 LOAD: AVG 0.30089 MAX 0.32434 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7324.55 LOAD: AVG 0.30089 MAX 0.32434 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7324.55 LOAD: AVG 0.30089 MAX 0.317403 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7324.56 LDB: =============== DONE WITH MIGRATION ================ 7324.56 Info: useSync: 1 useProxySync: 0 PRESSURE: 43333000 168.942 -12.3144 -204.03 -12.3144 -409.938 42.0003 -204.03 42.0003 -629.883 GPRESSURE: 43333000 65.3167 41.9882 -130.084 -50.5537 -340.35 87.7284 -227.12 -87.289 -543.957 PRESSAVG: 43333000 -30.3422 23.7337 -34.8597 23.7337 54.3107 33.4948 -34.8597 33.4948 -5.34322 GPRESSAVG: 43333000 -30.1555 23.112 -34.2843 24.768 54.5736 33.3641 -35.8564 34.6547 -4.85747 TIMING: 43333000 CPU: 7324.81, 0.00858409/step Wall: 7324.81, 0.00858409/step, 15.8973 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43333000 1884.1600 10413.6283 6835.9644 84.8327 -67930.1351 -609.4439 0.0000 0.0000 22125.3568 -27195.6369 312.7129 -49320.9937 -27027.8506 311.5013 -290.2928 -272.9969 310267.6376 6.2084 6.5202 PRESSURE: 43333500 204.819 5.60407 -143.997 5.60407 -631.245 198.771 -143.997 198.771 82.7484 GPRESSURE: 43333500 76.9394 -39.4883 -14.377 -174.051 -472.038 9.88125 -249.205 294.306 42.5282 PRESSAVG: 43333500 40.8227 11.4722 -14.0205 11.4722 -45.2238 -6.71717 -14.0205 -6.71717 22.4506 GPRESSAVG: 43333500 39.8733 10.0615 -15.9446 11.3688 -45.3746 -6.77635 -12.8011 -4.80853 21.6494 TIMING: 43333500 CPU: 7329.1, 0.00857884/step Wall: 7329.1, 0.00857884/step, 15.8863 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43333500 1843.5231 10321.5277 6841.7680 87.6358 -67601.2673 -682.4575 0.0000 0.0000 21959.8316 -27229.4385 310.3734 -49189.2701 -27053.2266 311.1526 -114.5593 -117.5234 311530.7544 6.0165 5.3827 PRESSURE: 43334000 185.632 -160.921 -346.691 -160.921 167.021 467.272 -346.691 467.272 -487.767 GPRESSURE: 43334000 266.77 8.06877 -199.433 -126.706 102.273 645.787 -451.532 350.166 -464.898 PRESSAVG: 43334000 42.9184 -7.17054 -13.4394 -7.17054 -25.4391 -67.5563 -13.4394 -67.5563 25.141 GPRESSAVG: 43334000 41.9211 -7.00246 -11.3302 -5.76259 -25.8179 -67.5046 -13.0676 -69.9369 23.9244 TIMING: 43334000 CPU: 7333.41, 0.00861045/step Wall: 7333.41, 0.00861045/step, 15.9437 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43334000 1911.4657 10396.2428 6819.6223 91.5724 -67754.0890 -584.2185 0.0000 0.0000 21836.3047 -27283.0994 308.6275 -49119.4042 -27110.3135 309.8704 -45.0383 -31.9517 310512.7861 14.2067 13.3426 LDB: ============= START OF LOAD BALANCING ============== 7337.94 LDB: ============== END OF LOAD BALANCING =============== 7337.94 LDB: =============== DONE WITH MIGRATION ================ 7337.94 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7338.28 LDB: Largest compute 154 load 0.041001 is 13.7% of average load 0.299900 LDB: Average compute 0.010248 is 3.4% of average load 0.299900 LDB: TIME 7338.28 LOAD: AVG 0.2999 MAX 0.329767 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7338.28 LOAD: AVG 0.2999 MAX 0.329767 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7338.29 LOAD: AVG 0.2999 MAX 0.316074 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7338.29 LDB: =============== DONE WITH MIGRATION ================ 7338.29 Info: useSync: 1 useProxySync: 0 PRESSURE: 43334500 596.077 207.021 -76.8329 207.021 218.976 -84.9222 -76.8329 -84.9222 -109.069 GPRESSURE: 43334500 754.124 250.867 -20.8865 267.704 125.584 42.6855 -194.882 -25.919 -35.8162 PRESSAVG: 43334500 -0.423977 -52.0553 -17.867 -52.0553 -29.6156 -31.6332 -17.867 -31.6332 25.4029 GPRESSAVG: 43334500 0.284342 -50.3405 -17.5986 -53.0283 -30.1459 -31.26 -18.0084 -30.079 26.1009 TIMING: 43334500 CPU: 7337.68, 0.00854506/step Wall: 7337.68, 0.00854506/step, 15.8214 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43334500 1888.1710 10343.5800 6888.1282 84.9053 -67984.3362 -399.4514 0.0000 0.0000 21883.8049 -27295.1983 309.2989 -49179.0033 -27119.4089 310.4251 235.3277 281.2974 310864.7143 -1.5456 -1.2536 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 114.366 83.0203 -170.587 83.0203 -14.1789 311.724 -170.587 311.724 -81.4197 GPRESSURE: 43335000 -54.6427 229.159 -147.946 49.9183 104.982 329.734 -24.7139 383.92 50.8413 PRESSAVG: 43335000 -35.0617 9.15961 32.9558 9.15961 16.205 34.9017 32.9558 34.9017 11.1231 GPRESSAVG: 43335000 -35.4497 7.51605 31.6555 11.38 14.5191 34.9704 35.0657 35.3313 11.0881 TIMING: 43335000 CPU: 7341.96, 0.00855974/step Wall: 7341.96, 0.00855974/step, 15.8474 hours remaining, 3850.585938 MB of memory 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 1878.5218 10227.6271 6892.8416 92.5892 -67708.4457 -570.4941 0.0000 0.0000 21933.2983 -27254.0617 309.9984 -49187.3600 -27083.3351 310.6076 6.2557 33.7268 311529.7317 -2.5779 -3.2808 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43335000 PRESSURE: 43335500 -609.018 -103.558 289.016 -103.558 -625.257 -151.549 289.016 -151.549 -245.457 GPRESSURE: 43335500 -535.446 -82.6323 76.035 -35.0743 -649.605 -168.063 114.744 -69.4961 -290.066 PRESSAVG: 43335500 22.6767 -13.8669 149.994 -13.8669 -20.6138 -50.3937 149.994 -50.3937 12.3487 GPRESSAVG: 43335500 22.1638 -13.4141 148.479 -13.9181 -19.8435 -49.229 149.011 -49.7096 12.2044 TIMING: 43335500 CPU: 7346.23, 0.00854417/step Wall: 7346.23, 0.00854417/step, 15.8174 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43335500 1918.0048 10304.6585 6894.6701 89.9591 -67899.0390 -512.7370 0.0000 0.0000 22004.5952 -27199.8882 311.0061 -49204.4835 -27026.3957 309.4886 -493.2441 -491.7057 312101.0399 4.8039 4.8416 LDB: ============= START OF LOAD BALANCING ============== 7351.62 LDB: ============== END OF LOAD BALANCING =============== 7351.62 LDB: =============== DONE WITH MIGRATION ================ 7351.62 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7351.96 LDB: Largest compute 154 load 0.042379 is 14.2% of average load 0.299203 LDB: Average compute 0.010181 is 3.4% of average load 0.299203 LDB: TIME 7351.97 LOAD: AVG 0.299203 MAX 0.32933 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7351.97 LOAD: AVG 0.299203 MAX 0.32933 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7351.97 LOAD: AVG 0.299203 MAX 0.315404 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7351.98 LDB: =============== DONE WITH MIGRATION ================ 7351.98 Info: useSync: 1 useProxySync: 0 PRESSURE: 43336000 170.66 -150.737 -73.4788 -150.737 -223.641 -418.824 -73.4788 -418.824 -481.529 GPRESSURE: 43336000 190.814 -84.6548 -45.6129 182.915 -200.688 -482.964 -22.2565 -248.819 -403.735 PRESSAVG: 43336000 -10.1151 10.1323 43.2422 10.1323 -37.489 -45.3419 43.2422 -45.3419 -13.9728 GPRESSAVG: 43336000 -9.81263 10.2323 43.8004 9.66163 -40.1598 -46.6806 43.2157 -44.8278 -13.2583 TIMING: 43336000 CPU: 7350.52, 0.00857274/step Wall: 7350.52, 0.00857274/step, 15.8691 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43336000 1891.3294 10430.0802 6838.1377 82.3460 -67821.2411 -438.7778 0.0000 0.0000 22035.9641 -26982.1615 311.4494 -49018.1256 -26818.6438 310.5493 -178.1699 -137.8694 313272.4362 -20.5256 -21.0769 PRESSURE: 43336500 -220.113 606.659 -408.727 606.659 93.856 151.36 -408.727 151.36 660.35 GPRESSURE: 43336500 1.60082 426.399 -436.306 468.612 83.6642 116.441 -266.528 175.445 546.932 PRESSAVG: 43336500 -8.67459 16.6282 1.61449 16.6282 -45.9207 -78.1332 1.61449 -78.1332 -25.5286 GPRESSAVG: 43336500 -9.24639 16.1941 2.29484 13.7004 -45.0201 -77.8536 2.72106 -75.8902 -26.0188 TIMING: 43336500 CPU: 7354.78, 0.00851475/step Wall: 7354.78, 0.00851475/step, 15.7606 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43336500 1903.4585 10263.6601 6872.0974 69.4237 -67897.5112 -369.6467 0.0000 0.0000 22029.5711 -27128.9472 311.3591 -49158.5182 -26959.2434 311.5658 178.0310 210.7322 312916.5573 -26.7080 -26.7618 PRESSURE: 43337000 538.018 -204.535 -238.015 -204.535 227.352 173.339 -238.015 173.339 978.221 GPRESSURE: 43337000 498.936 -232.728 -57.8935 -146.554 314.819 151.227 -261.541 260.763 916.905 PRESSAVG: 43337000 46.9596 -35.6313 9.71864 -35.6313 -48.9424 63.1167 9.71864 63.1167 46.4694 GPRESSAVG: 43337000 49.1602 -36.3511 11.382 -36.2498 -49.2798 62.7474 8.59632 61.3192 45.7052 TIMING: 43337000 CPU: 7359.08, 0.00860565/step Wall: 7359.08, 0.00860565/step, 15.9276 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43337000 1854.1063 10337.9231 6866.0859 79.2054 -67862.3823 -462.0730 0.0000 0.0000 21959.0659 -27228.0687 310.3626 -49187.1346 -27060.0548 311.0356 581.1967 576.8870 310762.1087 14.8289 15.1952 PRESSURE: 43337500 143.608 31.3581 -553.431 31.3581 211.663 -245.621 -553.431 -245.621 -799.308 GPRESSURE: 43337500 134.956 -23.6433 -599.354 17.1674 313.409 -128.205 -679.235 -319.492 -779.31 PRESSAVG: 43337500 -4.97839 18.0731 -45.1823 18.0731 -10.0698 -5.29354 -45.1823 -5.29354 -7.78522 GPRESSAVG: 43337500 -7.75437 16.285 -46.8355 18.2396 -11.9925 -5.48509 -44.4608 -4.30267 -7.25516 TIMING: 43337500 CPU: 7363.38, 0.00860015/step Wall: 7363.38, 0.00860015/step, 15.9163 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43337500 1843.0399 10417.7725 6862.0162 86.4136 -67920.5748 -549.4714 0.0000 0.0000 21965.4818 -27295.3221 310.4533 -49260.8039 -27127.2903 310.1527 -148.0123 -110.3148 311555.1886 -7.6111 -9.0007 LDB: ============= START OF LOAD BALANCING ============== 7365.35 LDB: ============== END OF LOAD BALANCING =============== 7365.35 LDB: =============== DONE WITH MIGRATION ================ 7365.35 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7365.69 LDB: Largest compute 1260 load 0.040264 is 13.5% of average load 0.299183 LDB: Average compute 0.010240 is 3.4% of average load 0.299183 LDB: TIME 7365.7 LOAD: AVG 0.299183 MAX 0.331622 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7365.7 LOAD: AVG 0.299183 MAX 0.331622 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7365.7 LOAD: AVG 0.299183 MAX 0.31551 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7365.71 LDB: =============== DONE WITH MIGRATION ================ 7365.71 Info: useSync: 1 useProxySync: 0 PRESSURE: 43338000 351.632 -119.336 233.343 -119.336 -74.2428 -235.442 233.343 -235.442 109.193 GPRESSURE: 43338000 369.631 -11.8395 261.992 -215.408 -147.457 -479.654 344.114 -300.248 247.835 PRESSAVG: 43338000 15.2979 -30.9376 -23.6078 -30.9376 32.7406 -40.4244 -23.6078 -40.4244 13.5533 GPRESSAVG: 43338000 15.5464 -32.3365 -23.1909 -33.1545 32.4282 -41.7467 -24.5213 -40.1779 14.6644 TIMING: 43338000 CPU: 7367.64, 0.00852496/step Wall: 7367.64, 0.00852496/step, 15.7759 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43338000 1921.2767 10307.0735 6862.8723 88.9694 -67832.3071 -629.7714 0.0000 0.0000 21933.6692 -27348.2175 310.0036 -49281.8866 -27176.0321 309.8653 128.8605 156.6695 310048.3310 20.5306 20.8796 PRESSURE: 43338500 -73.1902 309.938 13.4949 309.938 -249.219 113.729 13.4949 113.729 -209.461 GPRESSURE: 43338500 -35.1234 171.184 -174.736 316.854 -279.013 196.884 -40.6103 -24.0394 -154.171 PRESSAVG: 43338500 -5.06699 36.3885 47.9627 36.3885 30.0105 35.9725 47.9627 35.9725 -12.3437 GPRESSAVG: 43338500 -5.5366 37.219 47.9218 35.0371 30.3062 37.6734 47.8144 36.1685 -14.1155 TIMING: 43338500 CPU: 7371.91, 0.00853494/step Wall: 7371.91, 0.00853494/step, 15.7932 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43338500 1887.5787 10189.5896 6897.2729 74.3378 -67670.1994 -634.4205 0.0000 0.0000 21910.2498 -27345.5911 309.6726 -49255.8409 -27175.5001 310.0723 -177.2899 -156.1026 312157.5945 4.1999 3.5514 PRESSURE: 43339000 -410.671 254.723 -393.55 254.723 138.108 -428.561 -393.55 -428.561 76.3044 GPRESSURE: 43339000 -471.509 384.385 -260.441 -13.8217 197.35 -470.908 -294.753 -403.383 157.659 PRESSAVG: 43339000 -13.51 30.5996 8.0473 30.5996 18.8052 -10.9784 8.0473 -10.9784 -9.7538 GPRESSAVG: 43339000 -14.7613 30.1136 8.65045 30.0614 19.2482 -11.2298 6.78923 -9.38565 -9.76297 TIMING: 43339000 CPU: 7376.17, 0.00851576/step Wall: 7376.17, 0.00851576/step, 15.7565 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43339000 1910.5034 10393.4240 6861.3518 96.9868 -67685.4780 -675.5073 0.0000 0.0000 21912.0993 -27186.6200 309.6988 -49098.7193 -27016.3807 310.9032 -65.4196 -38.8333 310009.1146 -1.4862 -1.7587 LDB: ============= START OF LOAD BALANCING ============== 7378.99 LDB: ============== END OF LOAD BALANCING =============== 7378.99 LDB: =============== DONE WITH MIGRATION ================ 7378.99 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7379.33 LDB: Largest compute 1458 load 0.040069 is 13.3% of average load 0.300859 LDB: Average compute 0.010286 is 3.4% of average load 0.300859 LDB: TIME 7379.34 LOAD: AVG 0.300859 MAX 0.329206 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7379.34 LOAD: AVG 0.300859 MAX 0.329206 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7379.34 LOAD: AVG 0.300859 MAX 0.317245 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7379.34 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7379.35 PRESSURE: 43339500 116.3 72.0309 -198.385 72.0309 -638.938 -27.4941 -198.385 -27.4941 -6.28303 GPRESSURE: 43339500 58.1064 272.053 -262.677 302.218 -595.198 -172.355 17.5627 91.9286 98.2069 PRESSAVG: 43339500 32.0211 -25.7668 47.2266 -25.7668 -57.4756 -68.1735 47.2266 -68.1735 9.31301 GPRESSAVG: 43339500 29.9808 -27.6102 48.8374 -25.8538 -55.9521 -66.966 47.2014 -68.6344 8.8774 TIMING: 43339500 CPU: 7380.44, 0.00854804/step Wall: 7380.44, 0.00854804/step, 15.8151 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43339500 1854.9701 10371.6482 6841.3886 90.3157 -67550.2826 -747.0008 0.0000 0.0000 22008.0136 -27130.9471 311.0544 -49138.9607 -26960.8405 311.2259 -176.3072 -146.2950 310742.9049 -5.3805 -5.6980 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 -174.28 -326.336 -52.5034 -326.336 376.016 340.379 -52.5034 340.379 27.1963 GPRESSURE: 43340000 -39.9887 -39.7806 -13.2451 35.4327 299.833 328.787 -151.192 266.948 30.4819 PRESSAVG: 43340000 82.3566 -59.7295 6.23442 -59.7295 -31.1843 1.45868 6.23442 1.45868 1.67019 GPRESSAVG: 43340000 80.9228 -56.8009 6.60292 -59.1293 -34.0227 0.884886 6.55156 2.59506 2.04717 TIMING: 43340000 CPU: 7384.71, 0.00853572/step Wall: 7384.71, 0.00853572/step, 15.7911 hours remaining, 3850.585938 MB of memory 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 1878.0233 10230.0375 6877.2450 80.6814 -67927.2089 -596.6701 0.0000 0.0000 21986.4891 -27471.4026 310.7502 -49457.8917 -27296.1851 310.2924 76.3107 96.7753 311656.8685 17.6142 16.3158 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43340000 PRESSURE: 43340500 99.4124 73.7345 143.554 73.7345 -245.979 -758.405 143.554 -758.405 -553.298 GPRESSURE: 43340500 55.8301 123.096 87.8612 -177.42 -253.98 -679.606 131.936 -669.198 -424.776 PRESSAVG: 43340500 -33.9239 -14.6811 37.5096 -14.6811 -25.0871 -42.3334 37.5096 -42.3334 -3.3215 GPRESSAVG: 43340500 -33.6255 -14.1054 37.1587 -15.8541 -24.5084 -40.9995 36.6167 -43.6674 -3.82542 TIMING: 43340500 CPU: 7388.95, 0.00849007/step Wall: 7388.95, 0.00849007/step, 15.7054 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43340500 1900.6461 10205.4162 6883.8970 76.2518 -67850.5730 -566.9084 0.0000 0.0000 21733.6399 -27617.6304 307.1765 -49351.2703 -27443.6122 307.9130 -233.2879 -207.6419 310573.1015 -20.7775 -20.6531 LDB: ============= START OF LOAD BALANCING ============== 7392.62 LDB: ============== END OF LOAD BALANCING =============== 7392.62 LDB: =============== DONE WITH MIGRATION ================ 7392.62 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7392.96 LDB: Largest compute 130 load 0.038986 is 12.9% of average load 0.301726 LDB: Average compute 0.010255 is 3.4% of average load 0.301726 LDB: TIME 7392.96 LOAD: AVG 0.301726 MAX 0.324905 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7392.96 LOAD: AVG 0.301726 MAX 0.324905 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7392.97 LOAD: AVG 0.301726 MAX 0.318076 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7392.97 LDB: =============== DONE WITH MIGRATION ================ 7392.97 Info: useSync: 1 useProxySync: 0 PRESSURE: 43341000 484.662 304.207 -395.839 304.207 -188.683 -265.448 -395.839 -265.448 256.918 GPRESSURE: 43341000 393.773 63.2162 -408.534 153.353 5.99632 -256.093 -544.578 -412.833 197.273 PRESSAVG: 43341000 34.2867 9.9454 22.0915 9.9454 -27.4531 -27.3204 22.0915 -27.3204 6.15073 GPRESSAVG: 43341000 34.9633 7.86705 20.4825 13.2225 -26.5786 -26.1761 22.284 -29.3904 5.06878 TIMING: 43341000 CPU: 7393.21, 0.00852074/step Wall: 7393.21, 0.00852074/step, 15.761 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43341000 1901.1107 10384.7392 6850.8128 83.0163 -68004.9378 -551.7203 0.0000 0.0000 21949.3079 -27387.6712 310.2247 -49336.9791 -27216.2503 308.8887 184.2990 199.0141 311544.7272 4.3281 4.4845 PRESSURE: 43341500 -413.055 175.212 326.613 175.212 -174.168 141.875 326.613 141.875 -94.6193 GPRESSURE: 43341500 -470.028 57.7533 259.368 185.286 -122.067 281.07 152.337 265.137 -58.9096 PRESSAVG: 43341500 -67.468 -14.6281 2.4361 -14.6281 12.6946 -25.7764 2.4361 -25.7764 -7.47921 GPRESSAVG: 43341500 -70.4571 -13.6243 2.92009 -16.6344 12.4251 -25.472 2.67427 -24.8081 -8.41834 TIMING: 43341500 CPU: 7397.45, 0.00847876/step Wall: 7397.45, 0.00847876/step, 15.6822 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43341500 1878.0238 10299.3890 6826.4840 69.5270 -67856.5899 -680.0298 0.0000 0.0000 21932.1169 -27531.0791 309.9817 -49463.1959 -27356.3830 308.7832 -227.2809 -217.0017 311470.6723 -20.7509 -22.1501 PRESSURE: 43342000 -233.264 -36.0143 282.045 -36.0143 425.05 101.174 282.045 101.174 -90.7098 GPRESSURE: 43342000 -92.5515 73.7023 197.258 -40.483 244.561 -13.1162 79.4004 75.8099 -47.3552 PRESSAVG: 43342000 27.8043 -6.71051 24.5178 -6.71051 3.90367 2.17822 24.5178 2.17822 13.3547 GPRESSAVG: 43342000 28.8994 -5.35504 23.9573 -8.23931 3.3504 1.33598 25.3583 3.20177 13.6308 TIMING: 43342000 CPU: 7401.7, 0.00849279/step Wall: 7401.7, 0.0084928/step, 15.707 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43342000 1894.3713 10348.7287 6878.6400 83.8837 -67977.7196 -624.9482 0.0000 0.0000 22170.4163 -27226.6276 313.3497 -49397.0439 -27056.5116 309.4104 33.6922 34.8846 311183.5664 15.0209 15.2936 LDB: ============= START OF LOAD BALANCING ============== 7406.21 LDB: ============== END OF LOAD BALANCING =============== 7406.21 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7406.22 LDB: ============= START OF LOAD BALANCING ============== 7406.56 LDB: Largest compute 3258 load 0.040765 is 13.5% of average load 0.301670 LDB: Average compute 0.010265 is 3.4% of average load 0.301670 LDB: TIME 7406.56 LOAD: AVG 0.30167 MAX 0.322712 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7406.56 LOAD: AVG 0.30167 MAX 0.322712 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7406.56 LOAD: AVG 0.30167 MAX 0.318213 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7406.57 LDB: =============== DONE WITH MIGRATION ================ 7406.57 Info: useSync: 1 useProxySync: 0 PRESSURE: 43342500 -638.34 -7.50239 -105.926 -7.50239 -481.844 -352.604 -105.926 -352.604 -94.68 GPRESSURE: 43342500 -665.983 256.938 -305.905 21.7756 -402.419 -415.594 47.2769 -179.614 -102.32 PRESSAVG: 43342500 -20.5066 -43.0415 46.587 -43.0415 -17.4484 14.1551 46.587 14.1551 -10.3844 GPRESSAVG: 43342500 -20.5762 -45.2557 46.3767 -45.3009 -16.7448 13.7201 47.1438 13.7584 -9.81393 TIMING: 43342500 CPU: 7405.96, 0.00851516/step Wall: 7405.96, 0.00851516/step, 15.7471 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43342500 1908.1757 10333.4708 6822.6654 89.2922 -67711.6307 -679.6282 0.0000 0.0000 21963.2880 -27274.3669 310.4223 -49237.6548 -27103.2369 310.5153 -404.9549 -390.2408 311207.9991 -16.1131 -15.7116 PRESSURE: 43343000 242.735 -274.096 9.34252 -274.096 -6.66546 211.425 9.34252 211.425 -36.5654 GPRESSURE: 43343000 382.271 -208.689 62.7695 -166.861 -67.7913 110.273 33.8952 9.79361 -50.1193 PRESSAVG: 43343000 -64.789 -9.4512 -40.5803 -9.4512 94.9051 -24.1818 -40.5803 -24.1818 -12.3683 GPRESSAVG: 43343000 -66.2438 -8.86203 -38.5176 -9.58494 93.6109 -25.1743 -41.1142 -25.4541 -10.2869 TIMING: 43343000 CPU: 7410.21, 0.00851062/step Wall: 7410.21, 0.00851062/step, 15.7375 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43343000 1900.6310 10392.4105 6837.6986 84.5576 -67932.4894 -565.3700 0.0000 0.0000 21885.3484 -27397.2133 309.3207 -49282.5617 -27228.0497 311.1912 66.5015 88.1203 311220.3851 5.9159 5.6934 PRESSURE: 43343500 -270.78 101.089 -167.128 101.089 47.0817 250.352 -167.128 250.352 65.8533 GPRESSURE: 43343500 -345.78 106.978 -205.575 -38.3195 176.531 107.787 -20.9058 63.536 80.1414 PRESSAVG: 43343500 -9.00708 -62.659 9.43932 -62.659 52.1664 -41.7203 9.43932 -41.7203 -16.9417 GPRESSAVG: 43343500 -10.0527 -62.0417 9.56837 -62.7932 54.4726 -43.8497 10.9693 -40.6279 -17.3352 TIMING: 43343500 CPU: 7414.45, 0.00846861/step Wall: 7414.45, 0.00846861/step, 15.6587 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43343500 1936.9764 10247.4479 6802.6123 93.2726 -67652.4495 -743.4038 0.0000 0.0000 22046.1347 -27269.4094 311.5932 -49315.5441 -27092.5083 310.9275 -52.6149 -29.7026 310405.0749 8.7392 9.0282 LDB: ============= START OF LOAD BALANCING ============== 7419.82 LDB: ============== END OF LOAD BALANCING =============== 7419.82 LDB: =============== DONE WITH MIGRATION ================ 7419.82 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7420.16 LDB: Largest compute 98 load 0.040589 is 13.5% of average load 0.300927 LDB: Average compute 0.010253 is 3.4% of average load 0.300927 LDB: TIME 7420.17 LOAD: AVG 0.300927 MAX 0.330362 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7420.17 LOAD: AVG 0.300927 MAX 0.330362 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7420.17 LOAD: AVG 0.300927 MAX 0.317363 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7420.17 LDB: =============== DONE WITH MIGRATION ================ 7420.18 Info: useSync: 1 useProxySync: 0 PRESSURE: 43344000 378.904 228.652 -98.7237 228.652 -341.122 126.482 -98.7237 126.482 547.513 GPRESSURE: 43344000 378.831 333.908 -240.252 381.273 -301.42 194.131 -189.275 10.8526 533.627 PRESSAVG: 43344000 27.4167 -11.0362 -25.5403 -11.0362 -23.3775 67.2106 -25.5403 67.2106 -6.50012 GPRESSAVG: 43344000 26.6329 -11.5725 -25.274 -9.14446 -23.838 67.5249 -27.1524 65.5189 -6.71333 TIMING: 43344000 CPU: 7418.72, 0.00853948/step Wall: 7418.72, 0.00853948/step, 15.7886 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43344000 1847.4295 10257.6506 6856.9445 92.6097 -68114.8522 -452.0120 0.0000 0.0000 22056.1969 -27456.0330 311.7354 -49512.2299 -27279.7959 310.8712 195.0986 203.6789 310668.4606 -0.8203 -1.3061 PRESSURE: 43344500 180.36 26.3491 21.6866 26.3491 271.658 -107.057 21.6866 -107.057 101.233 GPRESSURE: 43344500 304.878 182.515 103.621 15.5119 184.249 -185.708 -169.384 -126.687 139.038 PRESSAVG: 43344500 -46.1706 23.7284 -8.45003 23.7284 -9.11285 -1.61812 -8.45003 -1.61812 -13.4464 GPRESSAVG: 43344500 -46.654 23.9223 -8.92256 23.9018 -7.94931 -2.02755 -8.20195 -0.335979 -16.533 TIMING: 43344500 CPU: 7422.97, 0.00850882/step Wall: 7422.97, 0.00850882/step, 15.7307 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43344500 1871.4530 10217.7845 6892.3100 86.0424 -68140.2125 -386.1662 0.0000 0.0000 21835.6663 -27623.1225 308.6185 -49458.7888 -27443.3412 309.7671 184.4169 209.3886 310664.9813 -22.9099 -23.7121 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 -367.809 -261.78 -8.08254 -261.78 -37.6182 26.3594 -8.08254 26.3594 -542.031 GPRESSURE: 43345000 -273.372 -36.0903 -239.358 -474.968 -89.9806 -161.397 -180.608 48.1826 -490.82 PRESSAVG: 43345000 29.302 8.9368 -11.751 8.9368 8.61589 28.3577 -11.751 28.3577 -8.41619 GPRESSAVG: 43345000 28.202 10.8605 -13.3498 9.34394 9.15394 29.386 -11.3556 29.0779 -8.10788 TIMING: 43345000 CPU: 7427.22, 0.0084961/step Wall: 7427.22, 0.0084961/step, 15.706 hours remaining, 3850.585938 MB of memory 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 1918.3635 10347.1515 6834.5985 87.5986 -67755.6301 -732.0270 0.0000 0.0000 21789.2218 -27510.7233 307.9621 -49299.9451 -27347.0985 309.5919 -315.8194 -284.7244 310647.0319 9.8339 9.7494 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43345000 PRESSURE: 43345500 343.703 159.259 261.331 159.259 -23.5806 108.256 261.331 108.256 -51.135 GPRESSURE: 43345500 331.348 310.122 208.156 54.6719 61.9319 163.967 118.733 70.7871 -59.2316 PRESSAVG: 43345500 16.9634 -33.4379 -9.63549 -33.4379 -55.3791 54.515 -9.63549 54.515 -21.6082 GPRESSAVG: 43345500 17.5331 -31.7498 -8.88432 -35.6032 -55.1132 53.8715 -9.81411 54.0386 -19.9856 TIMING: 43345500 CPU: 7431.45, 0.00847064/step Wall: 7431.45, 0.00847064/step, 15.6577 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43345500 1914.3013 10288.0957 6865.9120 86.2567 -68057.9526 -537.2431 0.0000 0.0000 21943.2361 -27497.3939 310.1389 -49440.6299 -27341.9619 309.1916 89.6624 111.3494 311460.6345 -20.0080 -19.1886 LDB: ============= START OF LOAD BALANCING ============== 7433.43 LDB: ============== END OF LOAD BALANCING =============== 7433.43 LDB: =============== DONE WITH MIGRATION ================ 7433.43 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7433.76 LDB: Largest compute 1532 load 0.041909 is 14.0% of average load 0.300110 LDB: Average compute 0.010250 is 3.4% of average load 0.300110 LDB: TIME 7433.77 LOAD: AVG 0.30011 MAX 0.327329 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7433.77 LOAD: AVG 0.30011 MAX 0.327329 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7433.77 LOAD: AVG 0.30011 MAX 0.316351 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7433.77 LDB: =============== DONE WITH MIGRATION ================ 7433.78 Info: useSync: 1 useProxySync: 0 PRESSURE: 43346000 -425.378 -444.034 -104.451 -444.034 293.79 -413.31 -104.451 -413.31 -37.4463 GPRESSURE: 43346000 -403.186 -274.494 -312.084 -439.835 280.71 -406.602 -123.653 -364.61 73.7449 PRESSAVG: 43346000 -5.99343 -25.6795 -5.43073 -25.6795 24.5245 34.5015 -5.43073 34.5015 -7.09473 GPRESSAVG: 43346000 -6.39109 -27.5317 -4.34689 -25.0729 23.8267 38.0435 -5.85806 35.6156 -6.26501 TIMING: 43346000 CPU: 7435.72, 0.00854081/step Wall: 7435.72, 0.00854081/step, 15.7863 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43346000 1918.8375 10559.2271 6887.8046 78.4636 -68058.1834 -561.5182 0.0000 0.0000 21977.8235 -27197.5453 310.6277 -49175.3688 -27028.2796 309.8844 -56.3448 -16.2439 310016.8121 3.8121 3.7235 PRESSURE: 43346500 53.0103 -471.539 -34.5332 -471.539 692.249 -189.464 -34.5332 -189.464 802.732 GPRESSURE: 43346500 84.1528 -317.228 61.2287 -371.599 837.08 -255.065 -56.4989 -155.492 771.503 PRESSAVG: 43346500 -29.3409 -2.43234 -11.2069 -2.43234 8.31329 -31.5548 -11.2069 -31.5548 8.41207 GPRESSAVG: 43346500 -28.8477 -1.53567 -9.98669 -3.9208 9.62691 -31.0235 -11.4882 -32.1371 8.19718 TIMING: 43346500 CPU: 7439.97, 0.00850015/step Wall: 7439.97, 0.00850015/step, 15.7099 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43346500 1806.7827 10333.5344 6835.7821 65.8731 -67976.8966 -480.1338 0.0000 0.0000 22122.9810 -27292.0770 312.6793 -49415.0581 -27104.8154 310.9566 515.9968 564.2454 310232.8140 -4.2052 -3.6746 PRESSURE: 43347000 199.187 335.945 -31.1277 335.945 -111.622 132.469 -31.1277 132.469 424.139 GPRESSURE: 43347000 178.07 318.399 -94.4078 316.9 -67.1579 274.215 -1.15597 -17.1002 403.035 PRESSAVG: 43347000 -33.4562 -23.4016 -11.1766 -23.4016 -14.1464 18.6095 -11.1766 18.6095 -5.51699 GPRESSAVG: 43347000 -34.4229 -22.1049 -11.6825 -23.2405 -13.2131 18.241 -12.2332 18.5096 -4.08408 TIMING: 43347000 CPU: 7444.25, 0.00854284/step Wall: 7444.25, 0.00854284/step, 15.7876 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43347000 1917.7315 10444.0514 6861.8229 82.5892 -67866.1377 -503.7191 0.0000 0.0000 21980.5599 -27083.1020 310.6664 -49063.6619 -26918.7691 310.7352 170.5678 171.3158 311489.6669 -17.7065 -17.2400 LDB: ============= START OF LOAD BALANCING ============== 7447.07 LDB: ============== END OF LOAD BALANCING =============== 7447.07 LDB: =============== DONE WITH MIGRATION ================ 7447.07 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7447.4 LDB: Largest compute 1532 load 0.043242 is 14.4% of average load 0.300020 LDB: Average compute 0.010234 is 3.4% of average load 0.300020 LDB: TIME 7447.41 LOAD: AVG 0.30002 MAX 0.327145 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7447.41 LOAD: AVG 0.30002 MAX 0.327145 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7447.41 LOAD: AVG 0.30002 MAX 0.316329 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7447.41 LDB: =============== DONE WITH MIGRATION ================ 7447.42 Info: useSync: 1 useProxySync: 0 PRESSURE: 43347500 109.855 -54.8812 -37.828 -54.8812 470.228 -390.265 -37.828 -390.265 -391.351 GPRESSURE: 43347500 193.599 -54.5595 -82.2865 7.36767 313.391 -280.601 156.702 -563.965 -266.042 PRESSAVG: 43347500 -32.9863 -7.07661 -38.1987 -7.07661 19.4852 24.5845 -38.1987 24.5845 -19.5839 GPRESSAVG: 43347500 -32.0779 -7.95025 -38.8355 -6.38941 16.5607 22.7519 -36.1756 23.8649 -19.7356 TIMING: 43347500 CPU: 7448.49, 0.00849316/step Wall: 7448.49, 0.00849316/step, 15.6946 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43347500 1859.5834 10270.4733 6843.5637 83.6640 -67827.5867 -430.8094 0.0000 0.0000 21937.3733 -27263.7384 310.0560 -49201.1116 -27092.3255 311.3894 62.9108 80.3159 312482.6812 -11.0284 -11.7509 PRESSURE: 43348000 -275.697 85.2347 227.777 85.2347 281.674 26.6776 227.777 26.6776 159.153 GPRESSURE: 43348000 -209.691 -115.914 140.565 146.937 165.442 178.72 156.04 -92.949 281.639 PRESSAVG: 43348000 10.455 -41.4366 -21.7701 -41.4366 35.2011 -11.3296 -21.7701 -11.3296 -7.81925 GPRESSAVG: 43348000 9.90192 -40.8548 -19.9515 -40.8724 34.2727 -11.0773 -20.9312 -13.1092 -8.56714 TIMING: 43348000 CPU: 7452.72, 0.00845132/step Wall: 7452.72, 0.00845132/step, 15.6162 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43348000 1911.3146 10199.5518 6793.0903 94.0659 -67808.4829 -534.9295 0.0000 0.0000 22002.1584 -27343.2315 310.9716 -49345.3899 -27172.9797 309.0017 55.0431 79.1299 311449.3444 12.6123 11.8691 PRESSURE: 43348500 -75.3021 -299.123 238.315 -299.123 392.391 -230.067 238.315 -230.067 733.834 GPRESSURE: 43348500 -15.3261 -260.744 170.335 -484.304 384.412 -42.8532 117.193 -418.884 760.794 PRESSAVG: 43348500 -18.6258 27.5778 -25.0597 27.5778 59.1486 3.47826 -25.0597 3.47826 22.8901 GPRESSAVG: 43348500 -18.9442 27.9254 -24.6328 26.4054 60.1305 3.82762 -22.3938 4.34386 23.3871 TIMING: 43348500 CPU: 7456.97, 0.00850583/step Wall: 7456.97, 0.00850583/step, 15.7157 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43348500 1842.5385 10503.1153 6848.9872 90.9724 -67806.9029 -625.1847 0.0000 0.0000 22042.8268 -27103.6474 311.5464 -49146.4742 -26940.8700 310.2067 350.3078 376.6265 311332.7462 21.1376 21.5244 LDB: ============= START OF LOAD BALANCING ============== 7460.65 LDB: ============== END OF LOAD BALANCING =============== 7460.65 LDB: =============== DONE WITH MIGRATION ================ 7460.65 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7461 LDB: Largest compute 1260 load 0.043297 is 14.3% of average load 0.302304 LDB: Average compute 0.010270 is 3.4% of average load 0.302304 LDB: TIME 7461 LOAD: AVG 0.302304 MAX 0.330817 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7461 LOAD: AVG 0.302304 MAX 0.330817 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7461.01 LOAD: AVG 0.302304 MAX 0.318892 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7461.01 LDB: =============== DONE WITH MIGRATION ================ 7461.01 Info: useSync: 1 useProxySync: 0 PRESSURE: 43349000 119.79 -358.22 -125.487 -358.22 255.839 -85.6961 -125.487 -85.6961 -10.7121 GPRESSURE: 43349000 153.504 -228.77 19.4574 1.95571 289.782 -207.002 -257.759 -60.0896 86.4278 PRESSAVG: 43349000 14.3821 -59.4389 -57.494 -59.4389 -29.9343 -4.75514 -57.494 -4.75514 -12.9611 GPRESSAVG: 43349000 13.9575 -59.5659 -56.9605 -58.2053 -29.6444 -3.42419 -59.3519 -4.89298 -14.8871 TIMING: 43349000 CPU: 7461.25, 0.00856562/step Wall: 7461.25, 0.00856562/step, 15.825 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43349000 1842.3222 10359.9117 6860.3400 75.7937 -67824.5121 -553.6320 0.0000 0.0000 21958.0506 -27281.7259 310.3482 -49239.7765 -27104.3035 310.9548 121.6390 176.5711 310608.0296 -9.5044 -10.1913 PRESSURE: 43349500 -36.4839 489.358 99.5338 489.358 258.932 67.5078 99.5338 67.5078 61.4531 GPRESSURE: 43349500 46.8614 422.898 -93.9342 590.958 19.47 120.36 177.406 49.1947 273.349 PRESSAVG: 43349500 21.9305 -21.01 45.1052 -21.01 20.6544 -40.1586 45.1052 -40.1586 -17.7469 GPRESSAVG: 43349500 23.5769 -20.8351 43.3224 -21.8973 21.3691 -40.6653 48.2817 -39.9539 -15.9519 TIMING: 43349500 CPU: 7465.51, 0.00852098/step Wall: 7465.51, 0.00852098/step, 15.7413 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43349500 1844.2272 10393.3863 6867.3589 87.2545 -67882.8825 -727.6388 0.0000 0.0000 21873.1684 -27545.1258 309.1485 -49418.2942 -27373.1008 310.4843 94.6336 113.2268 309328.3747 8.2793 9.6647 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 216.933 -259.707 191.737 -259.707 200.171 -146.592 191.737 -146.592 495.879 GPRESSURE: 43350000 120.273 -222.766 175.322 -281.866 355.135 -215.36 183.519 -82.6916 469.62 PRESSAVG: 43350000 -30.3025 8.68846 26.2785 8.68846 28.5826 31.0712 26.2785 31.0712 -4.04496 GPRESSAVG: 43350000 -31.4308 9.07943 27.6662 8.38722 29.5546 28.3825 24.2245 31.0784 -4.54914 TIMING: 43350000 CPU: 7469.78, 0.00852986/step Wall: 7469.78, 0.00852986/step, 15.7565 hours remaining, 3850.585938 MB of memory 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 1830.0817 10305.6740 6865.3783 73.0802 -67878.8688 -604.8333 0.0000 0.0000 21912.9912 -27496.4967 309.7114 -49409.4879 -27320.6199 309.2618 304.3275 315.0093 309726.5433 -1.9216 -2.1418 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43350000 LDB: ============= START OF LOAD BALANCING ============== 7474.29 LDB: ============== END OF LOAD BALANCING =============== 7474.29 LDB: =============== DONE WITH MIGRATION ================ 7474.29 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7474.63 LDB: Largest compute 2882 load 0.038969 is 12.9% of average load 0.301620 LDB: Average compute 0.010281 is 3.4% of average load 0.301620 LDB: TIME 7474.63 LOAD: AVG 0.30162 MAX 0.330522 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7474.63 LOAD: AVG 0.30162 MAX 0.330522 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7474.63 LOAD: AVG 0.30162 MAX 0.318127 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7474.64 LDB: =============== DONE WITH MIGRATION ================ 7474.64 Info: useSync: 1 useProxySync: 0 PRESSURE: 43350500 -208.427 -203.814 -159.275 -203.814 -178.59 -40.9102 -159.275 -40.9102 57.9451 GPRESSURE: 43350500 -112.729 -206.953 -168.286 63.3714 -229.872 -15.6707 -178.285 -16.9213 92.3664 PRESSAVG: 43350500 -90.2631 24.7247 -27.2154 24.7247 -42.8813 2.59032 -27.2154 2.59032 -6.11325 GPRESSAVG: 43350500 -91.3038 24.3378 -26.8773 27.7305 -44.2244 3.58141 -25.0022 1.58915 -4.84024 TIMING: 43350500 CPU: 7474.02, 0.00848463/step Wall: 7474.02, 0.00848463/step, 15.6718 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43350500 1802.0496 10365.9128 6808.3552 73.7025 -67619.3841 -715.7268 0.0000 0.0000 21924.1256 -27360.9651 309.8687 -49285.0908 -27187.5422 309.4093 -109.6905 -83.4114 311488.8289 -46.4192 -46.7895 PRESSURE: 43351000 -59.5891 -272.435 605.039 -272.435 -204.183 354.341 605.039 354.341 -184.666 GPRESSURE: 43351000 -139.705 -115.705 548.351 -261.786 -208.285 371.905 387.419 257.965 -66.8883 PRESSAVG: 43351000 0.514431 47.6239 63.1244 47.6239 -8.01707 16.564 63.1244 16.564 -13.4519 GPRESSAVG: 43351000 -0.110412 45.8298 62.1005 45.9322 -10.0323 15.3424 62.2179 16.0239 -14.8332 TIMING: 43351000 CPU: 7478.29, 0.00854212/step Wall: 7478.29, 0.00854212/step, 15.7768 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43351000 1877.2062 10396.1923 6883.7061 99.3001 -67569.8501 -738.9554 0.0000 0.0000 21828.8009 -27223.5998 308.5215 -49052.4007 -27055.8356 310.2112 -149.4794 -138.2927 310487.6024 -6.9848 -8.3253 PRESSURE: 43351500 -475.533 -343.563 -70.6687 -343.563 -377.242 547.672 -70.6687 547.672 343.945 GPRESSURE: 43351500 -488.748 -172.999 -53.9725 -316.978 -172.166 548.86 189.878 515.658 207.756 PRESSAVG: 43351500 -17.0404 -54.7515 17.8444 -54.7515 21.4394 19.5286 17.8444 19.5286 1.4735 GPRESSAVG: 43351500 -12.3704 -55.4455 17.5182 -53.8612 19.7425 19.0082 19.4995 18.3389 1.27402 TIMING: 43351500 CPU: 7482.55, 0.00850802/step Wall: 7482.55, 0.00850802/step, 15.7127 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43351500 1844.7850 10369.3863 6886.8537 80.2887 -67406.8834 -777.0907 0.0000 0.0000 22092.1835 -26910.4768 312.2440 -49002.6603 -26732.6530 310.3225 -169.6103 -151.0524 312733.7324 1.9575 2.8820 LDB: ============= START OF LOAD BALANCING ============== 7487.95 LDB: ============== END OF LOAD BALANCING =============== 7487.95 LDB: =============== DONE WITH MIGRATION ================ 7487.95 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7488.29 LDB: Largest compute 130 load 0.042291 is 14.1% of average load 0.300144 LDB: Average compute 0.010226 is 3.4% of average load 0.300144 LDB: TIME 7488.3 LOAD: AVG 0.300144 MAX 0.330561 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7488.3 LOAD: AVG 0.300144 MAX 0.330561 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7488.3 LOAD: AVG 0.300144 MAX 0.316329 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7488.3 LDB: =============== DONE WITH MIGRATION ================ 7488.31 Info: useSync: 1 useProxySync: 0 PRESSURE: 43352000 -179.273 255.627 206.326 255.627 -422.789 -175.275 206.326 -175.275 -349.905 GPRESSURE: 43352000 -140.106 429.929 66.7093 200.088 -295.84 -117.754 219.472 -219.444 -445.7 PRESSAVG: 43352000 -37.9578 -4.46293 29.7203 -4.46293 22.7452 -21.8985 29.7203 -21.8985 36.7277 GPRESSAVG: 43352000 -39.5136 -7.0197 30.2176 -2.10921 23.6702 -22.7737 29.9978 -22.6719 37.0199 TIMING: 43352000 CPU: 7486.84, 0.00859461/step Wall: 7486.84, 0.00859461/step, 15.8714 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43352000 1897.3030 10402.8237 6829.1408 84.3841 -67307.2839 -762.7703 0.0000 0.0000 21940.1674 -26916.2352 310.0955 -48856.4026 -26745.5224 311.8783 -317.3225 -293.8821 312783.0089 7.1717 7.0588 PRESSURE: 43352500 484.132 49.7263 185.527 49.7263 66.2831 -294.738 185.527 -294.738 -213.011 GPRESSURE: 43352500 486.192 -118.106 310.486 12.6926 95.6753 -139.99 64.4202 -450.681 -184.497 PRESSAVG: 43352500 24.5886 74.5747 16.1951 74.5747 -34.2256 39.0059 16.1951 39.0059 3.5675 GPRESSAVG: 43352500 24.2479 70.6757 17.9815 76.3622 -33.945 37.9607 14.8581 39.3184 3.46286 TIMING: 43352500 CPU: 7491.1, 0.00851201/step Wall: 7491.1, 0.00851201/step, 15.7177 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43352500 1781.2498 10348.4462 6915.9560 81.1383 -67582.2704 -775.6215 0.0000 0.0000 22164.5812 -27066.5205 313.2673 -49231.1017 -26890.6656 311.2596 112.4680 132.4567 309997.5594 -2.0232 -2.0781 PRESSURE: 43353000 -538.174 253.815 124.24 253.815 -594.738 -165.316 124.24 -165.316 407.755 GPRESSURE: 43353000 -373.184 -0.854344 -9.59291 351.088 -581.127 -154.706 6.03946 119.456 286.079 PRESSAVG: 43353000 3.85633 8.34287 57.1871 8.34287 77.1752 -25.4179 57.1871 -25.4179 38.524 GPRESSAVG: 43353000 4.21165 10.529 55.1671 8.48215 77.6189 -25.848 55.6573 -25.952 39.5045 TIMING: 43353000 CPU: 7495.35, 0.0085106/step Wall: 7495.35, 0.0085106/step, 15.7139 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43353000 1880.9150 10400.5934 6852.6048 83.4246 -67902.3940 -558.4687 0.0000 0.0000 22160.9122 -27082.4128 313.2154 -49243.3250 -26918.4326 312.3109 -241.7189 -222.7442 312244.7900 39.8519 40.4450 PRESSURE: 43353500 -277.053 -126.147 97.5622 -126.147 127.275 451.243 97.5622 451.243 90.5473 GPRESSURE: 43353500 -140.607 -88.4974 -26.2433 -69.7716 91.0842 470.745 216.611 479.829 48.0011 PRESSAVG: 43353500 69.5621 24.2529 2.30663 24.2529 -75.7228 59.069 2.30663 59.069 28.3381 GPRESSAVG: 43353500 69.6536 24.5854 3.06793 21.9381 -75.9209 58.3459 4.00618 58.7076 27.5598 TIMING: 43353500 CPU: 7499.6, 0.00848716/step Wall: 7499.6, 0.00848716/step, 15.6694 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43353500 1961.2427 10238.6340 6899.8366 87.2361 -67739.1852 -587.2353 0.0000 0.0000 21971.4045 -27168.0665 310.5370 -49139.4711 -26996.3107 310.6471 -19.7433 -0.5073 312221.2752 7.3924 7.0975 LDB: ============= START OF LOAD BALANCING ============== 7501.57 LDB: ============== END OF LOAD BALANCING =============== 7501.57 LDB: =============== DONE WITH MIGRATION ================ 7501.57 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7501.91 LDB: Largest compute 3032 load 0.039127 is 13.0% of average load 0.300252 LDB: Average compute 0.010236 is 3.4% of average load 0.300252 LDB: TIME 7501.91 LOAD: AVG 0.300252 MAX 0.322172 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7501.91 LOAD: AVG 0.300252 MAX 0.322172 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7501.92 LOAD: AVG 0.300252 MAX 0.316189 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7501.92 LDB: =============== DONE WITH MIGRATION ================ 7501.92 Info: useSync: 1 useProxySync: 0 PRESSURE: 43354000 303.83 -148.913 541.757 -148.913 326.162 246.706 541.757 246.706 -93.842 GPRESSURE: 43354000 142.881 -250.26 553.638 -116.901 355.701 231.902 350.01 290.327 54.2305 PRESSAVG: 43354000 9.13868 -88.0785 54.4821 -88.0785 -9.64351 120.224 54.4821 120.224 3.03575 GPRESSAVG: 43354000 7.96713 -87.0143 55.4897 -87.5802 -9.88108 120.138 56.0632 120.188 3.76327 TIMING: 43354000 CPU: 7503.82, 0.00843925/step Wall: 7503.82, 0.00843925/step, 15.5798 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43354000 1827.3573 10453.6523 6869.8767 73.2853 -67641.8063 -640.2393 0.0000 0.0000 21966.6158 -27091.2583 310.4693 -49057.8741 -26926.5197 311.7386 178.7168 184.2707 310302.7581 0.8436 0.6164 PRESSURE: 43354500 318.557 16.0822 -38.6488 16.0822 -287.054 40.9429 -38.6488 40.9429 -944.89 GPRESSURE: 43354500 336.518 111.054 -116.152 -88.6528 -357.574 303.289 -4.9317 -98.5748 -848.815 PRESSAVG: 43354500 -20.4453 -36.8074 -25.2509 -36.8074 62.765 89.0501 -25.2509 89.0501 -30.717 GPRESSAVG: 43354500 -17.8523 -37.9404 -25.2792 -37.0109 60.1895 88.8549 -26.1205 90.1248 -31.3727 TIMING: 43354500 CPU: 7508.08, 0.00853165/step Wall: 7508.08, 0.00853165/step, 15.7492 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43354500 1901.3406 10354.0805 6885.8076 87.0677 -67609.6171 -619.5622 0.0000 0.0000 21828.5907 -27172.2921 308.5185 -49000.8828 -26999.8497 310.3093 -304.4621 -289.9569 311053.5390 3.8675 3.6548 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 -631.217 -271.748 -168.233 -271.748 44.4163 -162.005 -168.233 -162.005 -297.903 GPRESSURE: 43355000 -706.473 -300.141 -24.9247 -280.21 223.975 -248.394 -100.565 7.39495 -250.892 PRESSAVG: 43355000 52.0569 -11.0561 46.6217 -11.0561 18.2445 20.4089 46.6217 20.4089 -29.8698 GPRESSAVG: 43355000 50.0334 -9.81985 47.7856 -10.1775 19.4551 20.0073 43.7261 24.3735 -30.8289 TIMING: 43355000 CPU: 7512.35, 0.00853559/step Wall: 7512.35, 0.00853559/step, 15.7553 hours remaining, 3850.585938 MB of memory 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 1875.6397 10393.4660 6895.8781 80.6725 -67534.4850 -808.7246 0.0000 0.0000 22031.7640 -27065.7893 311.3901 -49097.5534 -26895.8878 311.5643 -294.9015 -244.4635 310545.9946 13.4772 12.8865 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43355000 LDB: ============= START OF LOAD BALANCING ============== 7515.18 LDB: ============== END OF LOAD BALANCING =============== 7515.18 LDB: =============== DONE WITH MIGRATION ================ 7515.18 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7515.53 LDB: Largest compute 2961 load 0.041677 is 13.8% of average load 0.302692 LDB: Average compute 0.010288 is 3.4% of average load 0.302692 LDB: TIME 7515.53 LOAD: AVG 0.302692 MAX 0.328619 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7515.53 LOAD: AVG 0.302692 MAX 0.328619 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7515.54 LOAD: AVG 0.302692 MAX 0.319242 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7515.54 LDB: =============== DONE WITH MIGRATION ================ 7515.54 Info: useSync: 1 useProxySync: 0 PRESSURE: 43355500 -129.267 -177.096 -175.465 -177.096 590.639 -205.64 -175.465 -205.64 172.818 GPRESSURE: 43355500 83.5 -107.237 -206.141 -284.094 458.394 -242.628 30.1865 -232.64 127.599 PRESSAVG: 43355500 -41.8657 -21.3596 -27.1942 -21.3596 75.0954 48.3524 -27.1942 48.3524 -14.5837 GPRESSAVG: 43355500 -40.909 -22.4588 -29.0023 -19.7841 76.7365 47.5267 -25.6891 45.6576 -14.5019 TIMING: 43355500 CPU: 7516.63, 0.00855908/step Wall: 7516.63, 0.00855908/step, 15.7974 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43355500 1865.3780 10414.0260 6898.3917 86.0766 -67642.7571 -703.0783 0.0000 0.0000 22043.7917 -27038.1715 311.5601 -49081.9632 -26858.3739 311.9842 211.3963 223.1643 311667.9710 6.2154 7.1085 PRESSURE: 43356000 -171.679 -176.17 -9.88843 -176.17 -517.556 61.4096 -9.88843 61.4096 -83.8152 GPRESSURE: 43356000 -110.657 -186.606 35.5321 -9.18132 -572.302 54.4013 -45.8997 -253.295 23.2885 PRESSAVG: 43356000 -44.4289 -44.6227 19.9765 -44.6227 26.0729 43.2964 19.9765 43.2964 -9.73334 GPRESSAVG: 43356000 -43.7479 -43.806 21.0755 -43.2698 24.944 42.8369 17.7924 42.4259 -9.37524 TIMING: 43356000 CPU: 7520.85, 0.00844558/step Wall: 7520.85, 0.00844558/step, 15.5868 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43356000 1835.9543 10217.4280 6897.8860 84.9967 -67636.4543 -684.1539 0.0000 0.0000 22053.6198 -27230.7234 311.6990 -49284.3432 -27054.3515 311.2652 -257.6835 -219.8903 311701.7857 -9.3631 -9.3930 PRESSURE: 43356500 -309.462 -85.3534 -85.3951 -85.3534 -288.823 86.7081 -85.3951 86.7081 438.899 GPRESSURE: 43356500 -157.84 -269.491 74.3486 168.452 -252.519 74.8796 -64.6839 87.3234 265.979 PRESSAVG: 43356500 40.0738 -15.3859 49.0195 -15.3859 2.23557 -40.6233 49.0195 -40.6233 11.9852 GPRESSAVG: 43356500 42.4405 -15.8774 47.3131 -14.8738 0.953397 -38.8839 50.0375 -41.2492 14.0891 TIMING: 43356500 CPU: 7525.1, 0.00848538/step Wall: 7525.1, 0.00848539/step, 15.6591 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43356500 1866.2771 10259.9460 6900.5288 82.8246 -67166.1240 -815.9008 0.0000 0.0000 21905.0664 -26967.3819 309.5994 -48872.4483 -26794.4244 311.4085 -53.1286 -48.1269 313037.7985 18.0982 19.1610 LDB: ============= START OF LOAD BALANCING ============== 7528.78 LDB: ============== END OF LOAD BALANCING =============== 7528.78 LDB: =============== DONE WITH MIGRATION ================ 7528.78 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7529.13 LDB: Largest compute 2865 load 0.039752 is 13.2% of average load 0.301560 LDB: Average compute 0.010216 is 3.4% of average load 0.301560 LDB: TIME 7529.13 LOAD: AVG 0.30156 MAX 0.326049 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7529.13 LOAD: AVG 0.30156 MAX 0.326049 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7529.14 LOAD: AVG 0.30156 MAX 0.317846 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7529.14 LDB: =============== DONE WITH MIGRATION ================ 7529.14 Info: useSync: 1 useProxySync: 0 PRESSURE: 43357000 -59.1567 81.0772 -393.914 81.0772 222.184 281.902 -393.914 281.902 451.92 GPRESSURE: 43357000 115.765 217.063 -478.28 -27.8183 179.775 241.715 -473.947 296.416 392.378 PRESSAVG: 43357000 10.1782 1.3868 -16.3093 1.3868 -40.1066 -4.77674 -16.3093 -4.77674 27.7668 GPRESSAVG: 43357000 9.40259 2.41913 -15.5258 2.44824 -39.2856 -5.61413 -14.453 -3.60415 30.067 TIMING: 43357000 CPU: 7529.39, 0.00857781/step Wall: 7529.39, 0.00857781/step, 15.8284 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43357000 1919.7869 10481.9712 6866.4510 87.3838 -67713.2769 -510.5925 0.0000 0.0000 22241.9730 -26626.3034 314.3611 -48868.2764 -26459.1473 312.4827 204.9822 229.3060 313085.7844 -0.7206 0.0613 PRESSURE: 43357500 -168.764 345.442 -105.228 345.442 -289.513 -207.274 -105.228 -207.274 -263.844 GPRESSURE: 43357500 -20.0434 323.941 -8.63034 316.239 -349.992 -69.1534 -96.7252 -230.21 -220.098 PRESSAVG: 43357500 -8.00753 41.7307 -32.1136 41.7307 -23.7276 -36.9334 -32.1136 -36.9334 -16.2096 GPRESSAVG: 43357500 -8.22866 41.2366 -30.8861 42.2105 -21.8269 -37.0129 -32.9325 -38.1179 -17.0911 TIMING: 43357500 CPU: 7533.64, 0.00850357/step Wall: 7533.64, 0.00850357/step, 15.6903 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43357500 1946.8957 10397.9455 6882.8929 77.3736 -67751.3086 -641.8119 0.0000 0.0000 22054.7094 -27033.3033 311.7144 -49088.0127 -26861.0515 312.2901 -240.7069 -196.7110 310721.8366 -15.9816 -15.7156 PRESSURE: 43358000 513.892 33.5208 -106.771 33.5208 653.019 -247.556 -106.771 -247.556 -153.419 GPRESSURE: 43358000 569.369 -82.4141 -44.5414 2.96667 551.628 -156.651 76.3324 -226.748 -107.687 PRESSAVG: 43358000 7.75232 16.3324 -52.3251 16.3324 -36.5854 23.1939 -52.3251 23.1939 -23.4341 GPRESSAVG: 43358000 7.32636 19.8195 -51.9806 13.6778 -36.9748 24.6746 -52.8754 21.9749 -22.689 TIMING: 43358000 CPU: 7537.92, 0.00856643/step Wall: 7537.92, 0.00856643/step, 15.8051 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43358000 1876.9566 10452.6117 6920.7874 74.0268 -67883.9171 -492.5672 0.0000 0.0000 22045.3162 -27006.7856 311.5816 -49052.1018 -26838.7537 311.7271 337.8308 337.7696 311470.5909 -17.4224 -17.4458 LDB: ============= START OF LOAD BALANCING ============== 7542.44 LDB: ============== END OF LOAD BALANCING =============== 7542.44 LDB: =============== DONE WITH MIGRATION ================ 7542.45 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7542.79 LDB: Largest compute 87 load 0.043077 is 14.3% of average load 0.301594 LDB: Average compute 0.010256 is 3.4% of average load 0.301594 LDB: TIME 7542.79 LOAD: AVG 0.301594 MAX 0.324155 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7542.79 LOAD: AVG 0.301594 MAX 0.324155 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7542.79 LOAD: AVG 0.301594 MAX 0.31807 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7542.8 LDB: =============== DONE WITH MIGRATION ================ 7542.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43358500 123.565 103.855 77.0992 103.855 -429.727 213.326 77.0992 213.326 106.404 GPRESSURE: 43358500 72.6038 164.883 268.974 -110.195 -300.918 219.796 28.9548 95.0042 119.172 PRESSAVG: 43358500 -0.718214 30.5761 14.2781 30.5761 11.5861 -30.9719 14.2781 -30.9719 11.5529 GPRESSAVG: 43358500 -0.100484 30.6004 12.6502 30.4243 10.861 -32.0455 15.3547 -32.3699 12.3077 TIMING: 43358500 CPU: 7542.19, 0.00854813/step Wall: 7542.19, 0.00854813/step, 15.7701 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43358500 1830.0273 10252.4810 6887.1944 75.3565 -67393.5008 -728.4511 0.0000 0.0000 21962.0901 -27114.8025 310.4053 -49076.8927 -26947.6909 311.8397 -66.5861 -36.3806 311573.1826 7.4736 7.6894 PRESSURE: 43359000 32.5293 -280.642 -89.1816 -280.642 -403.762 85.0498 -89.1816 85.0498 -195.331 GPRESSURE: 43359000 -9.68364 -225.762 -94.1583 -182.397 -247.168 112.225 -2.2051 235.313 -198.816 PRESSAVG: 43359000 6.03238 48.0217 -41.9312 48.0217 -78.6134 15.651 -41.9312 15.651 18.2732 GPRESSAVG: 43359000 2.66449 49.6817 -39.4257 48.8005 -77.3181 15.9679 -41.8346 16.8932 21.116 TIMING: 43359000 CPU: 7546.46, 0.0085315/step Wall: 7546.46, 0.00853151/step, 15.7383 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43359000 1861.9908 10397.1984 6923.6246 88.4407 -67473.4496 -704.5216 0.0000 0.0000 21913.2545 -26993.4623 309.7151 -48906.7168 -26831.6258 311.2752 -188.8548 -151.8892 311670.5651 -18.1026 -17.8459 PRESSURE: 43359500 -147.296 -37.673 280.619 -37.673 -259.479 142.357 280.619 142.357 -400.504 GPRESSURE: 43359500 -129.263 -2.21265 469.012 61.2801 -188.478 193.526 267.095 135.378 -385.916 PRESSAVG: 43359500 -50.6154 48.8669 30.1067 48.8669 0.690234 -73.6185 30.1067 -73.6185 -17.3424 GPRESSAVG: 43359500 -50.2288 48.3121 32.5731 48.1974 2.28484 -75.2722 29.2355 -75.1323 -16.1763 TIMING: 43359500 CPU: 7550.76, 0.00859105/step Wall: 7550.76, 0.00859105/step, 15.8469 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43359500 1858.7369 10303.9269 6892.2768 83.9901 -67473.2789 -791.8635 0.0000 0.0000 21954.5851 -27171.6265 310.2993 -49126.2116 -27002.0153 311.7606 -269.0930 -234.5526 311406.4309 -22.4225 -21.3734 LDB: ============= START OF LOAD BALANCING ============== 7556.15 LDB: ============== END OF LOAD BALANCING =============== 7556.15 LDB: =============== DONE WITH MIGRATION ================ 7556.15 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7556.49 LDB: Largest compute 2961 load 0.041396 is 13.7% of average load 0.301221 LDB: Average compute 0.010253 is 3.4% of average load 0.301221 LDB: TIME 7556.49 LOAD: AVG 0.301221 MAX 0.327112 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7556.5 LOAD: AVG 0.301221 MAX 0.327112 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7556.5 LOAD: AVG 0.301221 MAX 0.317504 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7556.5 LDB: =============== DONE WITH MIGRATION ================ 7556.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43360000 -285.873 475.804 4.99357 475.804 -76.3554 -146.056 4.99357 -146.056 -197.377 GPRESSURE: 43360000 -45.2822 283.02 141.682 505.003 -192.767 -215.574 -74.2213 -290.35 -304.709 PRESSAVG: 43360000 7.22523 56.2405 -38.2281 56.2405 -13.6031 39.9097 -38.2281 39.9097 23.5034 GPRESSAVG: 43360000 5.64248 56.3294 -39.3416 56.5956 -13.5178 41.0604 -38.3725 38.7819 23.8408 TIMING: 43360000 CPU: 7555.05, 0.00858143/step Wall: 7555.05, 0.00858143/step, 15.828 hours remaining, 3850.585938 MB of memory 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 1852.2327 10417.5392 6858.3760 87.7182 -67636.4920 -760.2961 0.0000 0.0000 21875.1298 -27305.7922 309.1763 -49180.9220 -27134.9429 310.8232 -186.5350 -180.9195 311233.7862 5.7085 5.3218 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43360000 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: 43360500 244.174 186.741 197.546 186.741 410.053 9.15484 197.546 9.15484 -367.119 GPRESSURE: 43360500 385.386 196.589 -112.314 142.971 276.9 66.141 107.807 -111.663 -264.314 PRESSAVG: 43360500 3.42513 54.6751 -38.6889 54.6751 14.3425 -10.1479 -38.6889 -10.1479 25.884 GPRESSAVG: 43360500 6.37879 55.6734 -41.2153 55.4805 12.8157 -11.9107 -38.7609 -9.77008 26.4332 TIMING: 43360500 CPU: 7559.33, 0.00857338/step Wall: 7559.33, 0.00857338/step, 15.8119 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43360500 1910.0612 10321.0159 6882.9855 73.1777 -67787.3476 -542.9497 0.0000 0.0000 22090.6164 -27052.4406 312.2219 -49143.0570 -26881.2340 310.3172 95.7027 132.6572 310237.0866 14.5506 15.2092 PRESSURE: 43361000 -826.375 613.535 7.48541 613.535 -1.77342 144.262 7.48541 144.262 264.257 GPRESSURE: 43361000 -657.07 329.556 -66.5663 500.512 -34.5103 171.762 -75.1578 241.086 195.209 PRESSAVG: 43361000 -3.16204 40.2751 28.082 40.2751 51.7358 -4.94468 28.082 -4.94468 -23.0021 GPRESSAVG: 43361000 -3.89921 38.8208 29.9729 38.7601 51.9816 -4.27033 26.9097 -5.86786 -21.8087 TIMING: 43361000 CPU: 7563.59, 0.00850807/step Wall: 7563.59, 0.00850807/step, 15.6903 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43361000 1818.0018 10333.7221 6894.2008 87.7133 -67665.3245 -705.6298 0.0000 0.0000 21941.6093 -27295.7070 310.1159 -49237.3163 -27118.3332 310.8495 -187.9639 -165.4569 310418.2835 8.5239 8.7579 PRESSURE: 43361500 199.179 -25.8063 -54.2741 -25.8063 366.021 -126.34 -54.2741 -126.34 130.121 GPRESSURE: 43361500 245.029 128.95 -229.139 -8.89148 459.278 -102.86 -135.529 -193.646 32.5133 PRESSAVG: 43361500 -46.9005 88.5645 4.93488 88.5645 37.9884 -3.69045 4.93488 -3.69045 14.942 GPRESSAVG: 43361500 -47.2505 87.6266 4.57673 90.7718 37.7704 -1.91659 2.96757 -4.45654 14.5911 TIMING: 43361500 CPU: 7567.84, 0.00849767/step Wall: 7567.84, 0.00849767/step, 15.6699 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43361500 1868.2184 10372.3400 6873.9026 87.1633 -67755.5988 -643.3582 0.0000 0.0000 21853.7163 -27343.6164 308.8736 -49197.3327 -27175.9325 309.2135 231.7739 245.6066 310827.7652 2.0100 1.7037 LDB: ============= START OF LOAD BALANCING ============== 7569.81 LDB: ============== END OF LOAD BALANCING =============== 7569.81 LDB: =============== DONE WITH MIGRATION ================ 7569.81 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7570.15 LDB: Largest compute 2865 load 0.039565 is 13.1% of average load 0.301688 LDB: Average compute 0.010287 is 3.4% of average load 0.301688 LDB: TIME 7570.16 LOAD: AVG 0.301688 MAX 0.324466 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7570.16 LOAD: AVG 0.301688 MAX 0.324466 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7570.16 LOAD: AVG 0.301688 MAX 0.318176 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7570.16 LDB: =============== DONE WITH MIGRATION ================ 7570.16 Info: useSync: 1 useProxySync: 0 PRESSURE: 43362000 368.519 -153.543 183.096 -153.543 454.359 -101.066 183.096 -101.066 215.351 GPRESSURE: 43362000 329.34 -195.31 210.874 -95.8756 336.266 -112.875 129.701 -41.4185 407.166 PRESSAVG: 43362000 -42.9715 35.48 2.14168 35.48 12.1095 28.4967 2.14168 28.4967 -38.9351 GPRESSAVG: 43362000 -43.5889 36.7657 3.53763 33.0687 12.5751 27.7516 3.49491 28.1946 -36.7993 TIMING: 43362000 CPU: 7572.11, 0.00854324/step Wall: 7572.11, 0.00854323/step, 15.7528 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43362000 1749.6610 10393.9083 6807.7797 77.8839 -67856.2794 -539.7833 0.0000 0.0000 21918.8791 -27447.9507 309.7946 -49366.8298 -27278.8314 309.0712 346.0766 357.5907 311437.8540 -23.2657 -22.6044 PRESSURE: 43362500 -127.708 -288.022 -144.623 -288.022 508.273 141.346 -144.623 141.346 -116.956 GPRESSURE: 43362500 -7.904 -256.857 -100.181 -258.666 379.593 1.19154 -303.733 197.776 -52.1632 PRESSAVG: 43362500 -10.9793 -10.2229 36.1692 -10.2229 -9.49902 -46.1999 36.1692 -46.1999 21.2652 GPRESSAVG: 43362500 -10.3151 -9.88125 35.9932 -10.2027 -9.20964 -47.1273 36.5149 -44.6037 22.2257 TIMING: 43362500 CPU: 7576.35, 0.00847742/step Wall: 7576.35, 0.00847742/step, 15.6303 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43362500 1796.7927 10383.6408 6860.8482 76.8956 -67599.0850 -706.8330 0.0000 0.0000 21814.5393 -27373.2015 308.3199 -49187.7408 -27203.2141 309.4474 87.8698 106.5086 311088.9884 0.2623 0.9003 PRESSURE: 43363000 871.115 253.468 277.181 253.468 449.097 -1.17044 277.181 -1.17044 -79.9033 GPRESSURE: 43363000 873.201 225.963 257.197 260.881 505.426 61.5032 145.342 1.09526 -94.2259 PRESSAVG: 43363000 -19.9368 20.1875 -21.4124 20.1875 -6.21909 -40.1988 -21.4124 -40.1988 4.27059 GPRESSAVG: 43363000 -20.3512 20.1685 -20.5282 19.3399 -7.17288 -39.8675 -21.984 -40.5687 3.95252 TIMING: 43363000 CPU: 7580.61, 0.00851792/step Wall: 7580.61, 0.00851792/step, 15.7037 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43363000 1884.3566 10411.7421 6872.4564 85.3068 -67569.6998 -798.2336 0.0000 0.0000 21916.2588 -27197.8128 309.7576 -49114.0717 -27026.0425 309.9474 413.4363 428.1339 311473.7112 -7.2951 -7.8572 LDB: ============= START OF LOAD BALANCING ============== 7583.43 LDB: ============== END OF LOAD BALANCING =============== 7583.43 LDB: =============== DONE WITH MIGRATION ================ 7583.43 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7583.77 LDB: Largest compute 2862 load 0.042116 is 14.0% of average load 0.300352 LDB: Average compute 0.010228 is 3.4% of average load 0.300352 LDB: TIME 7583.78 LOAD: AVG 0.300352 MAX 0.32653 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7583.78 LOAD: AVG 0.300352 MAX 0.32653 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7583.78 LOAD: AVG 0.300352 MAX 0.316728 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7583.78 LDB: =============== DONE WITH MIGRATION ================ 7583.79 Info: useSync: 1 useProxySync: 0 PRESSURE: 43363500 32.9576 335.174 -332.856 335.174 -146.288 388.476 -332.856 388.476 222.517 GPRESSURE: 43363500 -69.9059 279.288 -200.39 297.415 -83.8325 321.781 -217.187 299.574 282.006 PRESSAVG: 43363500 -17.0026 31.8041 -46.1997 31.8041 -1.11824 -63.2295 -46.1997 -63.2295 1.48398 GPRESSAVG: 43363500 -19.2121 32.8645 -46.471 31.9457 -1.31441 -64.4432 -44.0717 -60.5894 2.28647 TIMING: 43363500 CPU: 7584.86, 0.00850928/step Wall: 7584.86, 0.00850928/step, 15.6866 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43363500 1869.9122 10348.3081 6876.8004 84.6465 -67878.9221 -671.6639 0.0000 0.0000 22263.8145 -27107.1042 314.6698 -49370.9188 -26930.1664 310.5510 36.3957 42.7557 311480.1679 -5.5456 -6.0800 PRESSURE: 43364000 16.191 281.017 508.494 281.017 542.947 -40.4172 508.494 -40.4172 5.29749 GPRESSURE: 43364000 97.1455 110.338 439.233 228.341 637.608 -135.551 508.68 -112.347 -100.837 PRESSAVG: 43364000 0.119654 -1.35517 -53.303 -1.35517 36.2753 10.9688 -53.303 10.9688 16.7682 GPRESSAVG: 43364000 0.829795 -1.05025 -52.44 -1.43791 35.2901 9.19061 -53.8387 7.863 17.016 TIMING: 43364000 CPU: 7589.15, 0.00857588/step Wall: 7589.15, 0.00857588/step, 15.8082 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43364000 1847.0944 10393.4377 6887.1814 80.5984 -67659.1291 -632.5914 0.0000 0.0000 21965.2813 -27118.1273 310.4504 -49083.4086 -26953.7296 311.2208 188.1451 211.3055 311442.0175 17.7211 17.7120 PRESSURE: 43364500 -113.803 -53.5232 16.9853 -53.5232 -151.15 -162.658 16.9853 -162.658 -340.559 GPRESSURE: 43364500 -168.703 105.291 141.685 31.6015 -194.994 -220.983 85.2741 -137.251 -194.815 PRESSAVG: 43364500 -6.24715 21.657 17.5297 21.657 4.19276 -11.8513 17.5297 -11.8513 -25.2094 GPRESSAVG: 43364500 -6.6436 18.6857 19.7805 20.2917 4.01649 -11.503 18.0809 -10.8071 -26.7831 TIMING: 43364500 CPU: 7593.46, 0.00862197/step Wall: 7593.46, 0.00862197/step, 15.892 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43364500 1871.5452 10410.7194 6866.6165 78.2805 -67508.8081 -823.9596 0.0000 0.0000 22023.6578 -27081.9482 311.2755 -49105.6060 -26903.1410 310.5174 -201.8375 -186.1707 312113.0458 -9.0879 -9.8034 LDB: ============= START OF LOAD BALANCING ============== 7597.14 LDB: ============== END OF LOAD BALANCING =============== 7597.14 LDB: =============== DONE WITH MIGRATION ================ 7597.14 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7597.49 LDB: Largest compute 2865 load 0.042875 is 14.3% of average load 0.299687 LDB: Average compute 0.010255 is 3.4% of average load 0.299687 LDB: TIME 7597.49 LOAD: AVG 0.299687 MAX 0.330778 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7597.49 LOAD: AVG 0.299687 MAX 0.330778 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7597.5 LOAD: AVG 0.299687 MAX 0.316065 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7597.5 LDB: =============== DONE WITH MIGRATION ================ 7597.5 Info: useSync: 1 useProxySync: 0 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 -153.017 -153.178 335.804 -153.178 -208.786 189.835 335.804 189.835 -309.347 GPRESSURE: 43365000 -226.322 19.6539 346.872 -182.467 -107.505 148.905 210.449 150.886 -316.517 PRESSAVG: 43365000 30.9194 -14.4975 50.9048 -14.4975 2.40486 -53.5702 50.9048 -53.5702 20.5983 GPRESSAVG: 43365000 32.5319 -12.0815 50.0706 -16.531 -0.789944 -53.1422 50.194 -52.9056 19.029 TIMING: 43365000 CPU: 7597.75, 0.00858172/step Wall: 7597.75, 0.00858172/step, 15.8166 hours remaining, 3850.585938 MB of memory 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 1900.9342 10299.9369 6871.0328 84.0819 -67936.7253 -479.2394 0.0000 0.0000 22047.7453 -27212.2337 311.6160 -49259.9790 -27038.1719 310.7918 -223.7168 -216.7814 311091.7724 17.9742 16.9237 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43365000 PRESSURE: 43365500 -364.208 -3.60848 35.8402 -3.60848 -477.73 21.1893 35.8402 21.1893 -382.298 GPRESSURE: 43365500 -340.704 133.071 -22.3599 -127.104 -436.831 -37.6665 49.4568 121.2 -408.353 PRESSAVG: 43365500 -18.0065 30.4932 23.8826 30.4932 34.6565 -5.94727 23.8826 -5.94727 18.6876 GPRESSAVG: 43365500 -17.7117 28.2661 24.722 32.3648 33.527 -6.02278 21.6084 -7.36734 19.523 TIMING: 43365500 CPU: 7601.99, 0.00847589/step Wall: 7601.99, 0.00847589/step, 15.6204 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43365500 1880.4038 10284.8338 6913.4982 70.3129 -67964.3358 -632.2624 0.0000 0.0000 21943.5752 -27503.9743 310.1436 -49447.5495 -27335.6463 310.8826 -408.0785 -395.2959 311834.9077 11.7792 11.7794 PRESSURE: 43366000 126.382 -198.433 283.118 -198.433 -72.5031 -234.758 283.118 -234.758 -676.583 GPRESSURE: 43366000 61.7758 -119.273 280.807 -140.459 56.8666 -252.095 364.618 -40.7376 -732.035 PRESSAVG: 43366000 -35.959 8.08014 25.8407 8.08014 31.3489 9.25795 25.8407 9.25795 -29.011 GPRESSAVG: 43366000 -35.6179 10.2529 25.7461 7.2545 32.9607 11.8367 24.0934 9.18169 -29.104 TIMING: 43366000 CPU: 7606.24, 0.00850598/step Wall: 7606.24, 0.00850598/step, 15.6746 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43366000 1866.5933 10335.6890 6899.5687 82.8842 -67673.7534 -741.0751 0.0000 0.0000 21988.2113 -27241.8819 310.7745 -49230.0932 -27069.8922 310.2519 -207.5678 -204.4641 310230.3485 -11.2071 -10.5871 LDB: ============= START OF LOAD BALANCING ============== 7610.76 LDB: ============== END OF LOAD BALANCING =============== 7610.76 LDB: =============== DONE WITH MIGRATION ================ 7610.77 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7611.11 LDB: Largest compute 130 load 0.040420 is 13.4% of average load 0.300961 LDB: Average compute 0.010236 is 3.4% of average load 0.300961 LDB: TIME 7611.11 LOAD: AVG 0.300961 MAX 0.329151 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7611.12 LOAD: AVG 0.300961 MAX 0.329151 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7611.12 LOAD: AVG 0.300961 MAX 0.317294 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7611.12 LDB: =============== DONE WITH MIGRATION ================ 7611.13 Info: useSync: 1 useProxySync: 0 PRESSURE: 43366500 -289.519 481.532 119.547 481.532 293.777 326.216 119.547 326.216 275.048 GPRESSURE: 43366500 -142.646 261.163 170.718 414.088 259.816 284.861 13.6975 368.603 160.329 PRESSAVG: 43366500 -6.60398 -17.9686 -15.7149 -17.9686 -3.21154 52.2214 -15.7149 52.2214 -10.9898 GPRESSAVG: 43366500 -7.04832 -19.3689 -15.904 -19.6259 -4.83459 51.3797 -14.0976 53.4257 -10.1736 TIMING: 43366500 CPU: 7610.51, 0.0085308/step Wall: 7610.51, 0.0085308/step, 15.7192 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43366500 1881.0445 10313.4779 6899.3895 73.5373 -67966.8409 -491.8445 0.0000 0.0000 22051.9461 -27239.2902 311.6753 -49291.2364 -27062.7113 310.9015 93.1021 92.4995 310753.8480 -6.9351 -7.3522 PRESSURE: 43367000 398.702 -387.726 10.2723 -387.726 -396.419 -69.0823 10.2723 -69.0823 25.6524 GPRESSURE: 43367000 444.652 -424.607 54.2558 -499.551 -345.834 -233.829 91.8635 103.192 37.6366 PRESSAVG: 43367000 -30.0056 -16.2218 -28.8124 -16.2218 52.9882 53.2906 -28.8124 53.2906 16.82 GPRESSAVG: 43367000 -29.3511 -15.5758 -27.8324 -15.6276 53.6801 52.0978 -30.4123 55.1897 17.9256 TIMING: 43367000 CPU: 7614.76, 0.00849803/step Wall: 7614.76, 0.00849803/step, 15.6576 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43367000 1874.3731 10295.6264 6857.4263 96.8203 -67791.3952 -567.3716 0.0000 0.0000 22022.4396 -27212.0812 311.2583 -49234.5208 -27040.2692 310.7793 9.3116 45.4850 310559.8165 13.2675 14.0849 PRESSURE: 43367500 -551.215 20.5744 284.357 20.5744 -793.873 368.855 284.357 368.855 -165.014 GPRESSURE: 43367500 -444.439 5.50004 212.397 11.3137 -782.136 204.548 49.6895 434.626 -250.429 PRESSAVG: 43367500 -27.551 -94.2034 5.79998 -94.2034 38.7143 -18.6648 5.79998 -18.6648 4.72628 GPRESSAVG: 43367500 -26.8589 -95.8644 7.26338 -91.0546 37.7999 -17.872 5.02304 -16.7466 4.4635 TIMING: 43367500 CPU: 7618.99, 0.00847759/step Wall: 7618.99, 0.00847759/step, 15.6188 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43367500 1861.6275 10339.1581 6868.0316 77.5707 -67594.9880 -747.8298 0.0000 0.0000 21987.8309 -27208.5989 310.7691 -49196.4298 -27038.8892 311.2927 -503.3676 -492.3347 310022.1790 5.2965 5.1348 LDB: ============= START OF LOAD BALANCING ============== 7624.37 LDB: ============== END OF LOAD BALANCING =============== 7624.37 LDB: =============== DONE WITH MIGRATION ================ 7624.37 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7624.71 LDB: Largest compute 1400 load 0.042424 is 14.1% of average load 0.299881 LDB: Average compute 0.010245 is 3.4% of average load 0.299881 LDB: TIME 7624.71 LOAD: AVG 0.299881 MAX 0.325533 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7624.71 LOAD: AVG 0.299881 MAX 0.325533 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7624.71 LOAD: AVG 0.299881 MAX 0.316145 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7624.72 LDB: =============== DONE WITH MIGRATION ================ 7624.72 Info: useSync: 1 useProxySync: 0 PRESSURE: 43368000 -406.567 -147.547 -18.6204 -147.547 -644.736 181.96 -18.6204 181.96 -122.086 GPRESSURE: 43368000 -325.745 -201.731 -157.662 -164.449 -555.17 -40.8881 79.3975 321.516 -266.654 PRESSAVG: 43368000 -7.61422 -52.1762 74.0598 -52.1762 40.2963 -34.6163 74.0598 -34.6163 -8.61357 GPRESSAVG: 43368000 -9.51176 -51.9048 74.0635 -53.7098 39.9239 -34.2153 74.4774 -37.2598 -9.41841 TIMING: 43368000 CPU: 7623.26, 0.00852817/step Wall: 7623.26, 0.00852817/step, 15.7108 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43368000 1905.6105 10371.9551 6803.0941 81.2079 -67631.1071 -616.4096 0.0000 0.0000 22115.7581 -26969.8908 312.5772 -49085.6490 -26795.0578 312.3971 -391.1298 -382.5229 310655.2407 8.0228 6.9979 PRESSURE: 43368500 -181.884 -59.0698 -118.143 -59.0698 61.8687 241.672 -118.143 241.672 229.13 GPRESSURE: 43368500 -189.453 -121.069 28.8804 -122.37 259.376 209.062 35.8461 214.308 48.3833 PRESSAVG: 43368500 -121.193 -23.4998 -81.4356 -23.4998 87.9371 -18.3727 -81.4356 -18.3727 33.9214 GPRESSAVG: 43368500 -120.985 -23.3491 -79.4978 -22.8854 90.4373 -19.1793 -82.7955 -18.2514 33.7471 TIMING: 43368500 CPU: 7627.49, 0.00845839/step Wall: 7627.49, 0.00845839/step, 15.5811 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43368500 1905.1560 10299.5456 6830.7440 87.2673 -67626.2777 -667.7199 0.0000 0.0000 22157.5782 -27013.7066 313.1683 -49171.2847 -26833.9177 312.8366 36.3716 39.4353 310867.1349 0.2217 1.0666 PRESSURE: 43369000 -480.291 -375.116 636.311 -375.116 -114.689 160.381 636.311 160.381 -661.601 GPRESSURE: 43369000 -506.469 -449.981 453.347 -276.425 -80.2223 130.167 516.521 185.36 -595.505 PRESSAVG: 43369000 -43.6941 -43.8778 -37.9626 -43.8778 33.909 69.7341 -37.9626 69.7341 8.33509 GPRESSAVG: 43369000 -43.7347 -43.3195 -38.906 -43.3348 32.1524 68.7445 -36.4881 70.9007 9.87961 TIMING: 43369000 CPU: 7631.73, 0.00848335/step Wall: 7631.73, 0.00848335/step, 15.6259 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43369000 1855.5911 10499.2463 6883.3393 92.3125 -67640.5988 -671.7854 0.0000 0.0000 22086.9392 -26894.9558 312.1699 -48981.8950 -26720.7088 312.3470 -418.8601 -394.0655 310730.1498 -0.4833 -0.5676 PRESSURE: 43369500 -23.2419 158.311 -212.222 158.311 -117.543 186.552 -212.222 186.552 611.792 GPRESSURE: 43369500 46.6136 264.459 -97.0723 215.286 -191.658 149.647 -340.936 176.716 630.718 PRESSAVG: 43369500 -82.7621 -32.3812 2.54286 -32.3812 57.7682 -53.3565 2.54286 -53.3565 -1.00152 GPRESSAVG: 43369500 -82.6366 -31.2317 3.15237 -31.2667 58.6341 -52.3441 2.10722 -53.6036 -1.89874 TIMING: 43369500 CPU: 7636, 0.00854124/step Wall: 7636, 0.00854124/step, 15.7313 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43369500 1880.8495 10275.1430 6935.5012 98.5777 -67705.0954 -535.4881 0.0000 0.0000 21874.3583 -27176.1539 309.1654 -49050.5121 -26996.3079 311.2109 157.0026 161.8912 311118.4931 -8.6652 -8.6337 LDB: ============= START OF LOAD BALANCING ============== 7637.97 LDB: ============== END OF LOAD BALANCING =============== 7637.97 LDB: =============== DONE WITH MIGRATION ================ 7637.97 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7638.32 LDB: Largest compute 87 load 0.041064 is 13.6% of average load 0.301750 LDB: Average compute 0.010262 is 3.4% of average load 0.301750 LDB: TIME 7638.32 LOAD: AVG 0.30175 MAX 0.326486 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7638.32 LOAD: AVG 0.30175 MAX 0.326486 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7638.32 LOAD: AVG 0.30175 MAX 0.318331 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7638.33 LDB: =============== DONE WITH MIGRATION ================ 7638.33 Info: useSync: 1 useProxySync: 0 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 66.3793 -459.348 -124.324 -459.348 60.006 159.667 -124.324 159.667 306.542 GPRESSURE: 43370000 189.421 -354.448 -178.146 -248.618 -21.4925 146.069 91.2709 106.581 297.397 PRESSAVG: 43370000 -24.5034 5.508 40.8115 5.508 -9.29083 -70.6035 40.8115 -70.6035 5.64478 GPRESSAVG: 43370000 -23.7448 6.27077 39.276 4.31746 -11.2872 -71.2691 41.585 -69.4049 4.96125 TIMING: 43370000 CPU: 7640.26, 0.00852389/step Wall: 7640.26, 0.00852389/step, 15.6982 hours remaining, 3850.585938 MB of memory 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 1801.7781 10252.8933 6897.8736 88.1745 -67772.4993 -536.0977 0.0000 0.0000 21821.8189 -27446.0586 308.4228 -49267.8775 -27280.9498 309.1131 144.3090 155.1085 311176.1520 -9.3831 -10.0236 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43370000 PRESSURE: 43370500 -396.238 -238.33 115.163 -238.33 -679.225 -147.821 115.163 -147.821 -58.2225 GPRESSURE: 43370500 -449.579 -165.521 69.6161 -114.911 -681.873 -92.7237 18.9163 -107.005 -4.07626 PRESSAVG: 43370500 -45.1026 -35.2816 -50.4724 -35.2816 119.784 -41.0041 -50.4724 -41.0041 18.295 GPRESSAVG: 43370500 -45.8532 -37.0304 -51.9322 -34.8679 120.515 -42.4654 -51.562 -41.8415 19.5288 TIMING: 43370500 CPU: 7644.53, 0.00853604/step Wall: 7644.53, 0.00853604/step, 15.7194 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43370500 1900.7812 10355.5274 6866.9741 78.9943 -67727.5208 -683.2568 0.0000 0.0000 21871.2055 -27337.2950 309.1208 -49208.5005 -27161.6343 310.4181 -377.8949 -378.5091 310625.6200 30.9920 31.3969 PRESSURE: 43371000 590.784 -12.6446 375.458 -12.6446 146.428 227.401 375.458 227.401 535.256 GPRESSURE: 43371000 504.334 154.342 360.231 -164.872 231.301 90.0289 27.0081 339.58 582.644 PRESSAVG: 43371000 -83.8767 -6.18711 -42.4372 -6.18711 68.903 33.885 -42.4372 33.885 3.19921 GPRESSAVG: 43371000 -82.4703 -6.44387 -41.3273 -5.77308 68.9119 34.8868 -43.3844 34.9707 2.5205 TIMING: 43371000 CPU: 7648.8, 0.00853143/step Wall: 7648.8, 0.00853143/step, 15.7097 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43371000 1820.7398 10194.0439 6870.8253 84.7004 -67735.9271 -569.0282 0.0000 0.0000 21923.2896 -27411.3563 309.8569 -49334.6458 -27246.4737 309.7362 424.1563 439.4267 311695.8625 -3.9248 -3.6793 LDB: ============= START OF LOAD BALANCING ============== 7651.61 LDB: ============== END OF LOAD BALANCING =============== 7651.61 LDB: =============== DONE WITH MIGRATION ================ 7651.61 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7651.95 LDB: Largest compute 2865 load 0.039323 is 13.1% of average load 0.299632 LDB: Average compute 0.010208 is 3.4% of average load 0.299632 LDB: TIME 7651.96 LOAD: AVG 0.299632 MAX 0.324939 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7651.96 LOAD: AVG 0.299632 MAX 0.324939 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7651.96 LOAD: AVG 0.299632 MAX 0.315631 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7651.96 LDB: =============== DONE WITH MIGRATION ================ 7651.97 Info: useSync: 1 useProxySync: 0 PRESSURE: 43371500 142.298 147.183 -416.583 147.183 247.328 477.262 -416.583 477.262 80.9946 GPRESSURE: 43371500 -79.4053 186.733 -482.915 102.495 428.784 531.167 -78.4959 489.861 231.876 PRESSAVG: 43371500 -67.6088 -18.5464 -30.5455 -18.5464 66.3863 19.8036 -30.5455 19.8036 3.86026 GPRESSAVG: 43371500 -69.0425 -18.1547 -31.2923 -20.1013 66.6771 19.4989 -29.0545 21.1751 5.98244 TIMING: 43371500 CPU: 7653.04, 0.00849399/step Wall: 7653.04, 0.00849399/step, 15.6396 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43371500 1834.4883 10280.3305 6871.1156 80.8023 -67775.1483 -635.6766 0.0000 0.0000 21841.6495 -27502.4389 308.7031 -49344.0884 -27326.8296 309.1199 156.8735 193.7517 310872.4546 0.8792 1.2057 PRESSURE: 43372000 107.341 214.086 182.272 214.086 623.815 403.559 182.272 403.559 661.522 GPRESSURE: 43372000 92.7052 158.246 188.868 -4.95882 558.094 280.561 234.311 545.307 813.544 PRESSAVG: 43372000 49.7729 -36.3262 -10.0831 -36.3262 -45.0165 -22.1179 -10.0831 -22.1179 0.785175 GPRESSAVG: 43372000 50.0213 -34.0279 -10.1476 -34.6042 -44.8574 -20.9415 -11.0565 -22.8566 1.24175 TIMING: 43372000 CPU: 7657.28, 0.00847704/step Wall: 7657.28, 0.00847704/step, 15.6072 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43372000 1816.9926 10235.1891 6825.8535 83.1902 -67912.9120 -501.5039 0.0000 0.0000 21736.7347 -27716.4557 307.2202 -49453.1904 -27548.3291 308.6628 464.2262 488.1145 310214.1900 1.8472 2.1352 PRESSURE: 43372500 -197.984 364.053 354.914 364.053 -63.0216 103.364 354.914 103.364 -547.304 GPRESSURE: 43372500 -160.295 123.562 256.922 135.118 -55.9099 31.5865 174.511 160.236 -534.37 PRESSAVG: 43372500 -29.6199 -33.9237 -29.0981 -33.9237 31.442 41.5099 -29.0981 41.5099 13.3489 GPRESSAVG: 43372500 -29.2039 -34.4237 -28.9021 -34.0174 33.1758 41.3319 -28.1631 44.066 13.3272 TIMING: 43372500 CPU: 7661.52, 0.00847738/step Wall: 7661.52, 0.00847738/step, 15.6066 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43372500 1883.9257 10343.6939 6889.0343 81.7166 -67973.3668 -612.9450 0.0000 0.0000 21895.6446 -27492.2965 309.4662 -49387.9411 -27326.3546 308.5794 -269.4366 -250.1916 311335.2030 5.0570 5.7664 LDB: ============= START OF LOAD BALANCING ============== 7665.19 LDB: ============== END OF LOAD BALANCING =============== 7665.19 LDB: =============== DONE WITH MIGRATION ================ 7665.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7665.54 LDB: Largest compute 2865 load 0.038738 is 12.9% of average load 0.300220 LDB: Average compute 0.010243 is 3.4% of average load 0.300220 LDB: TIME 7665.54 LOAD: AVG 0.30022 MAX 0.324534 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7665.54 LOAD: AVG 0.30022 MAX 0.324534 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7665.55 LOAD: AVG 0.30022 MAX 0.31648 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7665.55 LDB: =============== DONE WITH MIGRATION ================ 7665.55 Info: useSync: 1 useProxySync: 0 PRESSURE: 43373000 377.05 71.1898 -341.067 71.1898 -53.8182 0.277336 -341.067 0.277336 499.356 GPRESSURE: 43373000 337.002 -76.5058 -191.896 179.122 109.004 -86.1826 -83.3651 32.2117 386.175 PRESSAVG: 43373000 -85.4881 1.20771 43.2566 1.20771 70.2944 -58.6408 43.2566 -58.6408 -11.4598 GPRESSAVG: 43373000 -86.4398 -1.38486 43.3387 3.86371 68.0081 -58.349 45.3648 -58.7976 -10.8542 TIMING: 43373000 CPU: 7665.78, 0.00853048/step Wall: 7665.78, 0.00853048/step, 15.7032 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43373000 1903.7931 10458.0920 6873.7500 88.8848 -67945.1393 -599.0085 0.0000 0.0000 21860.9227 -27358.7052 308.9755 -49219.6279 -27196.3695 309.7998 274.1962 277.3936 310434.0033 -8.8845 -9.7620 PRESSURE: 43373500 160.27 -125.631 109.996 -125.631 105.954 -175.073 109.996 -175.073 675.167 GPRESSURE: 43373500 72.5755 -97.6053 251.051 88.6492 303.621 -64.5521 -12.0926 -10.6781 635.39 PRESSAVG: 43373500 -28.5051 -18.592 30.3938 -18.592 70.2558 -24.3569 30.3938 -24.3569 -2.52819 GPRESSAVG: 43373500 -27.1589 -16.0427 31.409 -22.2552 68.513 -22.1907 29.7456 -23.6606 -1.08956 TIMING: 43373500 CPU: 7670.05, 0.00853687/step Wall: 7670.05, 0.00853687/step, 15.7138 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43373500 1831.1046 10406.8536 6946.3664 71.7842 -68029.5558 -433.9862 0.0000 0.0000 21961.9030 -27245.5302 310.4027 -49207.4332 -27073.3854 310.8227 313.7970 337.1953 310416.8459 13.0742 13.4215 PRESSURE: 43374000 -173.908 262.561 299.455 262.561 3.70488 84.887 299.455 84.887 -268.979 GPRESSURE: 43374000 -18.1047 266.365 405.234 90.6265 -191.279 44.9152 302.826 3.1983 -199.917 PRESSAVG: 43374000 -33.9808 5.01672 10.878 5.01672 64.6577 -5.13794 10.878 -5.13794 15.0154 GPRESSAVG: 43374000 -34.4686 4.81227 11.6511 3.40445 63.5029 -1.99957 10.4288 -5.24824 14.6914 TIMING: 43374000 CPU: 7674.32, 0.00854246/step Wall: 7674.32, 0.00854246/step, 15.7229 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43374000 1822.8278 10368.9117 6917.1626 78.6145 -67870.7589 -600.3499 0.0000 0.0000 22013.9599 -27269.6324 311.1384 -49283.5922 -27098.0825 311.1975 -146.3943 -136.4336 311532.1029 15.2308 14.5752 LDB: ============= START OF LOAD BALANCING ============== 7678.85 LDB: ============== END OF LOAD BALANCING =============== 7678.85 LDB: =============== DONE WITH MIGRATION ================ 7678.85 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7679.19 LDB: Largest compute 2862 load 0.039838 is 13.2% of average load 0.301428 LDB: Average compute 0.010267 is 3.4% of average load 0.301428 LDB: TIME 7679.2 LOAD: AVG 0.301428 MAX 0.329197 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7679.2 LOAD: AVG 0.301428 MAX 0.329197 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7679.2 LOAD: AVG 0.301428 MAX 0.318008 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7679.2 LDB: =============== DONE WITH MIGRATION ================ 7679.21 Info: useSync: 1 useProxySync: 0 PRESSURE: 43374500 657.737 -5.99948 145.87 -5.99948 -319.074 -281.783 145.87 -281.783 679.547 GPRESSURE: 43374500 803.744 -90.8219 10.2715 -103.48 -253.797 -404.824 59.8084 -196.004 557.991 PRESSAVG: 43374500 20.9929 -20.2265 -15.2702 -20.2265 -14.3328 -52.7564 -15.2702 -52.7564 10.6637 GPRESSAVG: 43374500 18.5124 -20.951 -14.5497 -21.222 -14.3229 -54.9366 -17.5553 -52.3551 10.9468 TIMING: 43374500 CPU: 7678.59, 0.00854036/step Wall: 7678.59, 0.00854036/step, 15.7178 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43374500 1763.6969 10408.2934 6886.9388 79.5630 -67537.9774 -683.7623 0.0000 0.0000 21929.1293 -27154.1182 309.9395 -49083.2475 -26981.6306 310.8128 339.4035 369.3125 311399.0539 5.7746 5.0454 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 -733.83 97.1848 397.828 97.1848 -380.885 183.764 397.828 183.764 -917.266 GPRESSURE: 43375000 -711.295 133.434 395.948 -77.5706 -373.333 110.78 341.181 61.9315 -885.507 PRESSAVG: 43375000 -14.124 -44.1204 -46.7718 -44.1204 9.74651 -63.0361 -46.7718 -63.0361 -42.597 GPRESSAVG: 43375000 -15.4786 -46.1714 -46.2049 -44.5882 12.144 -63.3427 -47.5483 -64.798 -42.9539 TIMING: 43375000 CPU: 7682.89, 0.00858698/step Wall: 7682.89, 0.00858698/step, 15.8024 hours remaining, 3850.585938 MB of memory 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 1845.3691 10327.3831 6842.2595 87.4238 -67663.9124 -698.2214 0.0000 0.0000 21925.5957 -27334.1026 309.8895 -49259.6983 -27166.6283 310.2737 -677.3269 -656.7117 310702.8728 -15.6582 -15.4295 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43375000 PRESSURE: 43375500 -187.948 175.923 -2.05926 175.923 -315.381 -387.522 -2.05926 -387.522 254.164 GPRESSURE: 43375500 -30.2718 167.952 65.4435 204.713 -300.913 -465.982 155.213 -251.063 109.134 PRESSAVG: 43375500 -29.4734 -31.6345 -2.85197 -31.6345 -18.5633 -31.2193 -2.85197 -31.2193 43.2356 GPRESSAVG: 43375500 -28.0318 -30.3868 -3.64355 -31.3061 -21.1499 -28.8719 -2.75392 -32.1453 42.8839 TIMING: 43375500 CPU: 7687.19, 0.00860269/step Wall: 7687.19, 0.00860269/step, 15.8301 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43375500 1868.7352 10276.7842 6809.8523 84.9003 -67590.8003 -756.1375 0.0000 0.0000 21985.7051 -27320.9607 310.7391 -49306.6658 -27146.2673 309.6657 -83.0549 -74.0169 310587.4844 -1.6004 -2.0993 LDB: ============= START OF LOAD BALANCING ============== 7692.6 LDB: ============== END OF LOAD BALANCING =============== 7692.6 LDB: =============== DONE WITH MIGRATION ================ 7692.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7692.95 LDB: Largest compute 128 load 0.042784 is 14.2% of average load 0.301189 LDB: Average compute 0.010245 is 3.4% of average load 0.301189 LDB: TIME 7692.95 LOAD: AVG 0.301189 MAX 0.329067 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7692.95 LOAD: AVG 0.301189 MAX 0.329067 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7692.95 LOAD: AVG 0.301189 MAX 0.317636 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7692.96 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7692.96 PRESSURE: 43376000 -171.081 277.53 405.777 277.53 -362.333 16.8848 405.777 16.8848 180.818 GPRESSURE: 43376000 -76.7008 159.545 213.289 98.0159 -361.694 -94.4123 252.046 -134.577 138.296 PRESSAVG: 43376000 25.8544 4.89325 -37.1287 4.89325 29.6258 -27.7933 -37.1287 -27.7933 0.822241 GPRESSAVG: 43376000 25.3847 5.56515 -38.8041 3.94432 28.5292 -29.4906 -36.4632 -29.7655 1.98301 TIMING: 43376000 CPU: 7691.5, 0.00862386/step Wall: 7691.5, 0.00862386/step, 15.8679 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43376000 1834.6837 10367.9359 6868.2938 87.2616 -67846.7293 -499.2832 0.0000 0.0000 21731.8705 -27455.9670 307.1515 -49187.8375 -27280.4783 309.3478 -117.5320 -100.0330 310306.7900 18.7675 18.6323 PRESSURE: 43376500 58.0163 -42.7766 -33.3812 -42.7766 -143.794 -148.475 -33.3812 -148.475 199.987 GPRESSURE: 43376500 -61.2733 -10.7507 151.283 -118.647 34.839 -174.905 53.6152 2.46817 228.05 PRESSAVG: 43376500 -3.69663 25.693 14.164 25.693 31.8947 -45.2276 14.164 -45.2276 -10.7344 GPRESSAVG: 43376500 -4.89819 24.1719 14.7013 25.5081 33.0919 -44.0554 13.8256 -44.3159 -10.0751 TIMING: 43376500 CPU: 7695.76, 0.00852331/step Wall: 7695.76, 0.00852331/step, 15.6817 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43376500 1824.0161 10320.2597 6833.9451 75.4734 -67669.7521 -729.3782 0.0000 0.0000 21933.9590 -27411.4770 310.0077 -49345.4360 -27235.0486 308.4873 38.0700 67.2053 310486.5713 5.8212 6.0395 PRESSURE: 43377000 -207.903 9.19477 32.1365 9.19477 -306.298 -31.3696 32.1365 -31.3696 261.128 GPRESSURE: 43377000 -208.942 -130.713 117.385 19.8881 -277.715 38.1432 -219.849 -71.7198 337.049 PRESSAVG: 43377000 44.3718 40.68 15.3622 40.68 -105.646 -0.301723 15.3622 -0.301723 -21.708 GPRESSAVG: 43377000 44.8032 40.258 16.8411 39.4981 -105.427 -0.325169 14.9587 -2.25247 -22.5585 TIMING: 43377000 CPU: 7700.03, 0.00853947/step Wall: 7700.03, 0.00853947/step, 15.7102 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43377000 1902.7025 10281.9411 6868.4786 81.9219 -67806.5106 -661.0433 0.0000 0.0000 21907.2684 -27425.2415 309.6305 -49332.5098 -27248.4043 309.3801 -84.3575 -49.8692 310452.2326 -27.6609 -27.7275 PRESSURE: 43377500 -229.603 -3.14887 -111.917 -3.14887 -11.0814 392.306 -111.917 392.306 471.337 GPRESSURE: 43377500 -267.27 89.7347 -282.835 82.9881 98.8507 581.013 113.908 385.277 489.955 PRESSAVG: 43377500 68.6881 17.1775 11.1234 17.1775 -74.7611 -10.5703 11.1234 -10.5703 3.72631 GPRESSAVG: 43377500 67.9574 17.8082 9.38495 15.1485 -72.8657 -10.1199 11.0719 -8.23125 1.17694 TIMING: 43377500 CPU: 7704.3, 0.00852586/step Wall: 7704.3, 0.00852586/step, 15.684 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43377500 1792.7525 10327.6548 6860.5819 90.0722 -67638.4194 -811.1085 0.0000 0.0000 22090.4152 -27288.0514 312.2190 -49378.4666 -27109.7377 310.7320 76.8842 107.1784 310209.2947 -0.7822 -1.2438 LDB: ============= START OF LOAD BALANCING ============== 7706.27 LDB: ============== END OF LOAD BALANCING =============== 7706.27 LDB: =============== DONE WITH MIGRATION ================ 7706.27 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7706.61 LDB: Largest compute 3237 load 0.040608 is 13.4% of average load 0.302004 LDB: Average compute 0.010285 is 3.4% of average load 0.302004 LDB: TIME 7706.62 LOAD: AVG 0.302004 MAX 0.326887 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7706.62 LOAD: AVG 0.302004 MAX 0.326887 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7706.62 LOAD: AVG 0.302004 MAX 0.318575 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7706.62 LDB: =============== DONE WITH MIGRATION ================ 7706.63 Info: useSync: 1 useProxySync: 0 PRESSURE: 43378000 -553.954 -29.2572 32.4334 -29.2572 -219.079 227.057 32.4334 227.057 -479.831 GPRESSURE: 43378000 -577.305 -3.37538 114.828 -8.3917 -187.233 136.444 35.2559 244.38 -382.207 PRESSAVG: 43378000 11.7849 51.9734 2.63944 51.9734 -41.5745 -12.7221 2.63944 -12.7221 -7.59509 GPRESSAVG: 43378000 13.0556 51.7791 3.5935 55.5282 -41.4619 -12.9589 2.01523 -14.1846 -7.92542 TIMING: 43378000 CPU: 7708.54, 0.00849826/step Wall: 7708.54, 0.00849826/step, 15.6321 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43378000 1891.9044 10232.0380 6848.1069 76.9708 -67630.4379 -728.6036 0.0000 0.0000 22039.8267 -27270.1947 311.5040 -49310.0214 -27093.2009 310.8333 -417.6214 -382.2480 311449.9900 -12.4616 -12.1106 PRESSURE: 43378500 160.222 153.977 -97.6446 153.977 269.01 -258.866 -97.6446 -258.866 774.877 GPRESSURE: 43378500 282.157 142.213 -156.313 143.36 266.105 -116.781 141.835 -223.186 725.587 PRESSAVG: 43378500 -13.3726 58.0428 -14.132 58.0428 28.2594 9.3554 -14.132 9.3554 -15.2805 GPRESSAVG: 43378500 -12.0639 60.6396 -14.1061 54.2955 28.5811 10.1832 -12.7055 10.3978 -16.025 TIMING: 43378500 CPU: 7712.79, 0.00848202/step Wall: 7712.79, 0.00848202/step, 15.601 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43378500 1930.4897 10213.3791 6807.6717 82.2317 -67983.8452 -508.4292 0.0000 0.0000 22380.6040 -27077.8983 316.3205 -49458.5023 -26911.1187 311.2946 401.3698 424.6164 310459.8073 -0.1312 0.1641 PRESSURE: 43379000 -637.416 -207.487 32.2198 -207.487 371.201 219.754 32.2198 219.754 -81.8583 GPRESSURE: 43379000 -525.469 -281.857 -49.9878 -255.014 260.306 50.6391 81.8433 371.552 31.079 PRESSAVG: 43379000 16.1514 3.1917 -9.54168 3.1917 8.19611 1.5509 -9.54168 1.5509 -40.3335 GPRESSAVG: 43379000 13.6415 3.69763 -9.88584 5.44097 7.60441 0.13839 -9.02537 1.03223 -40.8826 TIMING: 43379000 CPU: 7717.04, 0.00850878/step Wall: 7717.04, 0.00850878/step, 15.6491 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43379000 1865.9027 10246.4909 6857.8082 86.2306 -67899.9374 -688.6446 0.0000 0.0000 21902.4147 -27629.7349 309.5619 -49532.1496 -27448.2574 310.5485 -116.0243 -78.0280 310772.3580 -5.3287 -6.5456 LDB: ============= START OF LOAD BALANCING ============== 7719.87 LDB: ============== END OF LOAD BALANCING =============== 7719.87 LDB: =============== DONE WITH MIGRATION ================ 7719.87 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7720.21 LDB: Largest compute 3258 load 0.040882 is 13.5% of average load 0.301744 LDB: Average compute 0.010256 is 3.4% of average load 0.301744 LDB: TIME 7720.22 LOAD: AVG 0.301744 MAX 0.329592 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7720.22 LOAD: AVG 0.301744 MAX 0.329592 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7720.22 LOAD: AVG 0.301744 MAX 0.31834 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7720.22 LDB: =============== DONE WITH MIGRATION ================ 7720.23 Info: useSync: 1 useProxySync: 0 PRESSURE: 43379500 -1061.63 425.31 -24.7149 425.31 -488.817 268.115 -24.7149 268.115 -318.819 GPRESSURE: 43379500 -962.506 435.658 19.8498 304.517 -406.158 229.048 -100.278 161.029 -369.492 PRESSAVG: 43379500 -3.77849 77.8738 13.5438 77.8738 9.22013 46.2448 13.5438 46.2448 -1.07031 GPRESSAVG: 43379500 -4.31978 76.5511 13.1843 77.3624 8.3772 47.3115 13.807 46.589 -3.38843 TIMING: 43379500 CPU: 7721.33, 0.00858909/step Wall: 7721.33, 0.00858909/step, 15.7956 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43379500 1860.6592 10259.4193 6842.4670 93.6086 -67771.6392 -744.5306 0.0000 0.0000 21816.3740 -27643.6417 308.3458 -49460.0157 -27472.4057 309.2715 -623.0903 -579.3852 310016.9164 1.4571 0.2230 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 -256.148 5.69568 78.2196 5.69568 161.651 409.013 78.2196 409.013 -267.953 GPRESSURE: 43380000 -319.022 173.822 4.35813 -88.6988 77.2467 480.998 139.679 642.832 -67.2066 PRESSAVG: 43380000 80.6024 61.4443 25.6869 61.4443 -1.85406 19.4825 25.6869 19.4825 28.478 GPRESSAVG: 43380000 79.1261 60.1793 26.2175 62.3544 -2.34983 16.8604 26.4624 21.1989 29.3827 TIMING: 43380000 CPU: 7725.6, 0.00853146/step Wall: 7725.6, 0.00853146/step, 15.6884 hours remaining, 3850.585938 MB of memory 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 1869.4528 10392.2624 6821.9177 86.4919 -67750.9434 -718.3945 0.0000 0.0000 21874.2138 -27424.9993 309.1633 -49299.2131 -27264.9211 308.9702 -120.8166 -102.9939 310568.8545 35.7421 35.3863 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43380000 PRESSURE: 43380500 -101.873 142.243 159.526 142.243 -356.748 154.307 159.526 154.307 -256.693 GPRESSURE: 43380500 -59.8597 137.165 162.721 66.7983 -379.902 221.023 251.665 204.223 -257.668 PRESSAVG: 43380500 43.1856 -24.5887 42.0311 -24.5887 -35.6959 2.61021 42.0311 2.61021 -5.82878 GPRESSAVG: 43380500 42.5644 -22.7528 41.6723 -23.869 -35.9332 5.17363 41.7685 1.73859 -2.99951 TIMING: 43380500 CPU: 7729.84, 0.00847222/step Wall: 7729.84, 0.00847222/step, 15.5783 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43380500 1923.0188 10245.8863 6786.9673 76.1202 -67514.3609 -767.0400 0.0000 0.0000 21855.0915 -27394.3168 308.8930 -49249.4084 -27219.5138 309.4850 -238.4380 -232.4766 310514.4360 0.5536 1.2106 LDB: ============= START OF LOAD BALANCING ============== 7733.5 LDB: ============== END OF LOAD BALANCING =============== 7733.5 LDB: =============== DONE WITH MIGRATION ================ 7733.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7733.84 LDB: Largest compute 3192 load 0.040759 is 13.5% of average load 0.302262 LDB: Average compute 0.010271 is 3.4% of average load 0.302262 LDB: TIME 7733.84 LOAD: AVG 0.302262 MAX 0.330515 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7733.84 LOAD: AVG 0.302262 MAX 0.330515 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7733.85 LOAD: AVG 0.302262 MAX 0.318724 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7733.85 LDB: =============== DONE WITH MIGRATION ================ 7733.85 Info: useSync: 1 useProxySync: 0 PRESSURE: 43381000 377.018 -543.593 62.8703 -543.593 14.1052 -94.7285 62.8703 -94.7285 -730.178 GPRESSURE: 43381000 337.067 -536.756 105.237 -439.208 51.4788 -201.897 71.4762 32.7714 -599.822 PRESSAVG: 43381000 44.4901 10.3328 3.92387 10.3328 -1.68997 -45.2738 3.92387 -45.2738 0.0545877 GPRESSAVG: 43381000 43.424 11.1235 5.77195 9.41994 -1.80904 -45.8905 2.39398 -44.9268 0.688079 TIMING: 43381000 CPU: 7734.1, 0.00852126/step Wall: 7734.1, 0.00852125/step, 15.6673 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43381000 1919.0824 10326.4719 6852.4610 92.4911 -67813.1796 -531.3975 0.0000 0.0000 21838.0494 -27316.0212 308.6522 -49154.0706 -27154.9345 309.6691 -113.0181 -70.4252 310040.3773 14.2849 14.1010 PRESSURE: 43381500 -473.661 253.099 70.3618 253.099 -460.246 56.2637 70.3618 56.2637 -616.583 GPRESSURE: 43381500 -402.989 44.8847 120.817 424.768 -417.923 108.367 87.7871 110.951 -675.641 PRESSAVG: 43381500 23.9637 -50.4043 32.1958 -50.4043 22.3611 -48.3786 32.1958 -48.3786 -10.3431 GPRESSAVG: 43381500 23.4245 -51.8749 30.9601 -48.3794 22.9859 -48.7263 34.4694 -48.4927 -10.448 TIMING: 43381500 CPU: 7738.34, 0.00848451/step Wall: 7738.34, 0.00848451/step, 15.5985 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43381500 1836.2892 10373.1171 6867.1646 88.3858 -67729.2323 -673.5014 0.0000 0.0000 22151.5454 -27086.2317 313.0830 -49237.7771 -26907.8893 310.8721 -516.8299 -498.8510 311544.4735 11.9939 11.9875 PRESSURE: 43382000 -300.91 75.1767 -225.035 75.1767 -8.72798 -76.9214 -225.035 -76.9214 241.488 GPRESSURE: 43382000 -196.81 78.5091 -47.9792 15.3013 -44.3123 -0.144456 -21.1662 -221.048 151.138 PRESSAVG: 43382000 -54.5171 -31.2351 7.64413 -31.2351 33.147 -22.3429 7.64413 -22.3429 25.0347 GPRESSAVG: 43382000 -55.7045 -32.4005 8.5266 -30.0337 33.045 -21.4441 8.03018 -22.9004 25.356 TIMING: 43382000 CPU: 7742.59, 0.00849906/step Wall: 7742.59, 0.00849906/step, 15.6241 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43382000 1912.5836 10365.6401 6867.2048 87.2885 -67800.4781 -690.3084 0.0000 0.0000 21827.6259 -27430.4436 308.5049 -49258.0695 -27259.3104 310.7650 -22.7166 -29.9946 310449.0823 1.2215 0.8988 LDB: ============= START OF LOAD BALANCING ============== 7747.12 LDB: ============== END OF LOAD BALANCING =============== 7747.12 LDB: =============== DONE WITH MIGRATION ================ 7747.12 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7747.47 LDB: Largest compute 128 load 0.041895 is 13.8% of average load 0.302640 LDB: Average compute 0.010272 is 3.4% of average load 0.302640 LDB: TIME 7747.47 LOAD: AVG 0.30264 MAX 0.329189 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7747.47 LOAD: AVG 0.30264 MAX 0.329189 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7747.47 LOAD: AVG 0.30264 MAX 0.31918 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7747.48 LDB: =============== DONE WITH MIGRATION ================ 7747.48 Info: useSync: 1 useProxySync: 0 PRESSURE: 43382500 136.759 -214.353 -172.044 -214.353 38.7559 106.497 -172.044 106.497 571.087 GPRESSURE: 43382500 -11.0353 -112.937 -146.315 -118.644 197.205 65.848 -230.483 135.113 589.506 PRESSAVG: 43382500 -50.0387 0.441586 6.9454 0.441586 19.3846 -15.0282 6.9454 -15.0282 20.5354 GPRESSAVG: 43382500 -49.4896 -0.803593 6.56373 1.05603 19.4371 -16.5933 7.65652 -15.6088 21.4105 TIMING: 43382500 CPU: 7746.87, 0.00856491/step Wall: 7746.87, 0.00856491/step, 15.744 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43382500 1871.4074 10294.4860 6853.5173 81.0304 -67948.8060 -536.5404 0.0000 0.0000 21860.2997 -27524.6057 308.9667 -49384.9054 -27355.0991 309.7409 248.8675 258.5588 310742.3227 -3.3729 -2.8807 PRESSURE: 43383000 -713.551 -110.018 190.733 -110.018 -689.695 89.1088 190.733 89.1088 125.745 GPRESSURE: 43383000 -528.199 -370.377 200.94 -18.3598 -611.421 25.1964 93.7005 -61.691 -118.2 PRESSAVG: 43383000 -18.973 31.1129 11.5287 31.1129 3.03747 -29.9901 11.5287 -29.9901 23.7849 GPRESSAVG: 43383000 -18.8619 31.2679 12.0096 30.072 4.57253 -29.8172 11.1837 -30.6057 23.3536 TIMING: 43383000 CPU: 7751.15, 0.00856219/step Wall: 7751.15, 0.00856219/step, 15.7378 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43383000 1917.5071 10350.1326 6892.0186 87.8950 -67874.3897 -688.5100 0.0000 0.0000 21966.5177 -27348.8287 310.4679 -49315.3463 -27178.2047 310.3926 -425.8337 -419.2733 310982.6865 2.6165 3.0214 PRESSURE: 43383500 -269.363 202.206 280.26 202.206 68.6395 -182.262 280.26 -182.262 -137.368 GPRESSURE: 43383500 -194.772 147.118 357.014 40.0458 184.731 -159.885 207.122 -200.532 -231.604 PRESSAVG: 43383500 -15.3476 32.2353 -13.6016 32.2353 -3.50598 -60.5241 -13.6016 -60.5241 7.81951 GPRESSAVG: 43383500 -13.8099 32.3883 -13.6636 33.7483 -3.64572 -59.4541 -13.5556 -60.4368 6.90856 TIMING: 43383500 CPU: 7755.43, 0.00854578/step Wall: 7755.43, 0.00854578/step, 15.7064 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43383500 1861.7431 10475.4678 6873.9829 75.8386 -67927.7175 -609.3142 0.0000 0.0000 21764.1695 -27485.8299 307.6080 -49249.9994 -27317.8614 309.1650 -112.6973 -80.5485 310717.3865 -3.6780 -3.5157 LDB: ============= START OF LOAD BALANCING ============== 7760.81 LDB: ============== END OF LOAD BALANCING =============== 7760.81 LDB: =============== DONE WITH MIGRATION ================ 7760.81 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7761.16 LDB: Largest compute 140 load 0.039419 is 13.0% of average load 0.302724 LDB: Average compute 0.010285 is 3.4% of average load 0.302724 LDB: TIME 7761.16 LOAD: AVG 0.302724 MAX 0.325248 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7761.16 LOAD: AVG 0.302724 MAX 0.325248 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7761.16 LOAD: AVG 0.302724 MAX 0.319111 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7761.17 LDB: =============== DONE WITH MIGRATION ================ 7761.17 Info: useSync: 1 useProxySync: 0 PRESSURE: 43384000 -224.246 -409.004 -218.914 -409.004 123.108 56.0854 -218.914 56.0854 259.092 GPRESSURE: 43384000 -96.0631 -337.659 -46.444 -243.277 -49.1879 -178.838 -150.455 167.733 301.201 PRESSAVG: 43384000 50.2874 34.1922 31.0997 34.1922 -2.57386 -65.3014 31.0997 -65.3014 2.33954 GPRESSAVG: 43384000 49.1349 34.1855 31.0479 35.1013 -0.697423 -66.1154 31.1827 -66.9034 4.12215 TIMING: 43384000 CPU: 7759.71, 0.00855967/step Wall: 7759.71, 0.00855967/step, 15.7308 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43384000 1929.3543 10430.4764 6873.9480 81.2821 -67919.3209 -542.7708 0.0000 0.0000 22036.6431 -27110.3878 311.4590 -49147.0310 -26934.9999 310.1299 52.6512 51.9833 310895.4581 16.6844 17.5199 PRESSURE: 43384500 -56.2293 228.123 -103.173 228.123 -421.847 -137.937 -103.173 -137.937 256.934 GPRESSURE: 43384500 17.7278 210.137 -15.8558 207.702 -263.535 -73.5246 -135.356 -84.1026 50.7556 PRESSAVG: 43384500 20.757 32.3554 -12.0812 32.3554 34.0065 -74.8913 -12.0812 -74.8913 33.5843 GPRESSAVG: 43384500 20.6448 31.7741 -15.1141 32.5177 32.0362 -73.61 -9.03152 -75.1184 32.7168 TIMING: 43384500 CPU: 7763.95, 0.00848476/step Wall: 7763.95, 0.00848476/step, 15.5919 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43384500 1902.7104 10307.4458 6864.2284 82.7144 -67937.7170 -614.3895 0.0000 0.0000 21930.0067 -27465.0008 309.9519 -49395.0074 -27295.2992 310.3078 -73.7138 -65.0173 309934.3796 29.4493 28.4659 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 551.592 8.74278 51.0709 8.74278 -280.92 190.95 51.0709 190.95 142.553 GPRESSURE: 43385000 651.503 181.065 63.0203 -101.379 -349.232 204.98 209.529 331.727 163.974 PRESSAVG: 43385000 -7.7267 -16.9205 35.0038 -16.9205 25.5592 68.1527 35.0038 68.1527 -13.6852 GPRESSAVG: 43385000 -9.65627 -16.2331 35.8367 -16.2523 25.2825 68.8162 34.4604 70.5132 -14.7793 TIMING: 43385000 CPU: 7768.22, 0.00854536/step Wall: 7768.22, 0.00854536/step, 15.7021 hours remaining, 3850.585938 MB of memory 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 1867.5442 10274.7758 6864.7941 81.7556 -68021.6500 -485.9568 0.0000 0.0000 22020.0824 -27398.6547 311.2250 -49418.7372 -27219.2157 309.5454 137.7416 155.4149 310409.7696 1.3824 0.2823 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43385000 PRESSURE: 43385500 287.185 266.734 -216.299 266.734 433.484 339.735 -216.299 339.735 -89.2891 GPRESSURE: 43385500 257.478 284.594 -281.586 108.911 343.417 223.966 -204.867 292.807 87.0692 PRESSAVG: 43385500 5.41569 5.67772 -25.515 5.67772 11.1606 23.8057 -25.515 23.8057 -4.61002 GPRESSAVG: 43385500 5.08836 4.46106 -26.8226 7.18026 12.1036 22.7554 -24.0592 24.3718 -4.55324 TIMING: 43385500 CPU: 7772.52, 0.00858943/step Wall: 7772.52, 0.00858943/step, 15.7819 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43385500 1890.1625 10393.7470 6847.6600 75.4101 -67692.1599 -701.1476 0.0000 0.0000 22105.9838 -27080.3440 312.4391 -49186.3279 -26912.6103 311.0796 210.4599 229.3212 309462.3609 3.9887 4.2129 LDB: ============= START OF LOAD BALANCING ============== 7774.49 LDB: ============== END OF LOAD BALANCING =============== 7774.49 LDB: =============== DONE WITH MIGRATION ================ 7774.49 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7774.84 LDB: Largest compute 89 load 0.042662 is 14.1% of average load 0.302789 LDB: Average compute 0.010278 is 3.4% of average load 0.302789 LDB: TIME 7774.84 LOAD: AVG 0.302789 MAX 0.335764 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7774.84 LOAD: AVG 0.302789 MAX 0.335764 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7774.84 LOAD: AVG 0.302789 MAX 0.319414 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7774.85 LDB: =============== DONE WITH MIGRATION ================ 7774.85 Info: useSync: 1 useProxySync: 0 PRESSURE: 43386000 -540.268 300.082 81.2177 300.082 119.322 -126.623 81.2177 -126.623 361.632 GPRESSURE: 43386000 -448.735 143.629 79.6732 172.544 149.934 -293.962 -38.7969 -97.8618 312.116 PRESSAVG: 43386000 26.1548 11.1056 -17.8865 11.1056 -11.9824 27.1048 -17.8865 27.1048 9.60872 GPRESSAVG: 43386000 27.253 11.8377 -17.8365 8.11146 -10.3204 28.125 -19.1074 26.4045 8.60814 TIMING: 43386000 CPU: 7776.78, 0.00853941/step Wall: 7776.78, 0.00853941/step, 15.6888 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43386000 1888.5952 10253.8529 6839.4173 72.1155 -67768.3221 -582.6767 0.0000 0.0000 21857.1591 -27439.8587 308.9223 -49297.0178 -27269.7971 310.5461 -19.7713 4.4384 310718.9848 7.9270 8.5136 PRESSURE: 43386500 -141.982 1.25971 -85.1741 1.25971 357.487 183.298 -85.1741 183.298 217.698 GPRESSURE: 43386500 3.34462 -86.7211 -174.186 -11.3035 231.033 171.224 -51.366 173.586 312.129 PRESSAVG: 43386500 -30.8196 -17.407 25.1404 -17.407 57.006 83.4009 25.1404 83.4009 11.9498 GPRESSAVG: 43386500 -30.0877 -17.794 26.0445 -16.334 55.9828 82.7561 25.8739 84.5025 11.0631 TIMING: 43386500 CPU: 7781.07, 0.00856643/step Wall: 7781.07, 0.00856643/step, 15.7372 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43386500 1872.3518 10504.2482 6877.4789 73.4303 -67937.9623 -489.7928 0.0000 0.0000 22052.3941 -27047.8518 311.6817 -49100.2459 -26880.3703 310.0073 144.4011 182.1690 309428.3690 12.7121 12.3194 PRESSURE: 43387000 -196.129 -158.981 149.397 -158.981 145.903 -80.2003 149.397 -80.2003 162.902 GPRESSURE: 43387000 -86.956 -113.977 42.2533 -205.211 117.034 49.4331 452.269 -103.419 172.412 PRESSAVG: 43387000 -24.2276 -29.5282 13.7084 -29.5282 63.7164 63.7295 13.7084 63.7295 28.1837 GPRESSAVG: 43387000 -26.083 -27.8863 13.7191 -29.4774 62.061 63.694 12.9621 63.0147 28.2005 TIMING: 43387000 CPU: 7785.33, 0.00852448/step Wall: 7785.33, 0.00852448/step, 15.659 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43387000 1905.1954 10340.9325 6855.6668 84.6880 -67690.4654 -713.1622 0.0000 0.0000 21909.3626 -27307.7823 309.6601 -49217.1449 -27138.5672 310.8291 37.5587 67.4967 311445.9177 22.5575 21.3928 LDB: ============= START OF LOAD BALANCING ============== 7788.14 LDB: ============== END OF LOAD BALANCING =============== 7788.14 LDB: =============== DONE WITH MIGRATION ================ 7788.14 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7788.48 LDB: Largest compute 2961 load 0.040227 is 13.3% of average load 0.302157 LDB: Average compute 0.010257 is 3.4% of average load 0.302157 LDB: TIME 7788.49 LOAD: AVG 0.302157 MAX 0.327258 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7788.49 LOAD: AVG 0.302157 MAX 0.327258 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7788.49 LOAD: AVG 0.302157 MAX 0.318611 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7788.49 LDB: =============== DONE WITH MIGRATION ================ 7788.49 Info: useSync: 1 useProxySync: 0 PRESSURE: 43387500 477.09 -51.9558 56.7135 -51.9558 351.375 172.108 56.7135 172.108 446.833 GPRESSURE: 43387500 488.198 -82.143 -70.655 -40.8936 437.804 81.8923 67.2785 88.9397 382.255 PRESSAVG: 43387500 -68.9116 -23.9467 -13.269 -23.9467 38.5837 78.7068 -13.269 78.7068 -30.4546 GPRESSAVG: 43387500 -68.0144 -27.3397 -12.7598 -22.6164 39.4498 77.7945 -13.7973 79.302 -30.4088 TIMING: 43387500 CPU: 7789.59, 0.00851488/step Wall: 7789.59, 0.00851488/step, 15.6402 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43387500 1846.0105 10290.5428 6880.5102 78.0588 -68010.5754 -520.7759 0.0000 0.0000 22118.4079 -27317.8210 312.6147 -49436.2288 -27145.8755 310.6510 425.0993 436.0857 311335.6934 -20.2608 -19.6578 PRESSURE: 43388000 -47.6993 -446.599 -41.4956 -446.599 178.541 27.851 -41.4956 27.851 -257.059 GPRESSURE: 43388000 35.6548 -179.58 -183.627 -305.958 83.6307 -48.6565 24.2229 296.775 -244.078 PRESSAVG: 43388000 -58.111 -40.8688 2.06292 -40.8688 1.43413 11.2779 2.06292 11.2779 -1.25792 GPRESSAVG: 43388000 -57.5892 -40.676 2.80261 -40.3842 1.57519 11.5264 0.893227 12.7325 0.255731 TIMING: 43388000 CPU: 7793.87, 0.00856873/step Wall: 7793.87, 0.00856873/step, 15.7379 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43388000 1894.3375 10459.0084 6830.9557 84.3182 -68265.5897 -505.1866 0.0000 0.0000 22029.7761 -27472.3804 311.3620 -49502.1564 -27305.6058 310.5657 -42.0725 -41.5975 310884.0381 -19.3116 -18.5861 PRESSURE: 43388500 -235.902 -307.901 -52.3384 -307.901 -386.463 679.05 -52.3384 679.05 286.278 GPRESSURE: 43388500 -57.5205 -246.099 -22.5004 -401.192 -366.162 463.598 188.138 483.518 122.11 PRESSAVG: 43388500 -25.6619 23.093 23.7307 23.093 -0.0640944 -20.3186 23.7307 -20.3186 13.5821 GPRESSAVG: 43388500 -26.0186 23.3765 23.3248 20.2713 1.08569 -23.3461 22.7473 -19.5614 12.9338 TIMING: 43388500 CPU: 7798.14, 0.00853796/step Wall: 7798.14, 0.00853796/step, 15.6802 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43388500 1906.0583 10339.2121 6858.8634 85.6514 -67883.1373 -569.7299 0.0000 0.0000 21725.0846 -27537.9973 307.0556 -49263.0819 -27367.2676 310.0543 -112.0292 -100.5241 310507.7979 -4.0480 -3.9997 LDB: ============= START OF LOAD BALANCING ============== 7801.82 LDB: ============== END OF LOAD BALANCING =============== 7801.83 LDB: =============== DONE WITH MIGRATION ================ 7801.83 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7802.17 LDB: Largest compute 89 load 0.041623 is 13.8% of average load 0.300789 LDB: Average compute 0.010247 is 3.4% of average load 0.300789 LDB: TIME 7802.17 LOAD: AVG 0.300789 MAX 0.327914 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7802.18 LOAD: AVG 0.300789 MAX 0.327914 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7802.18 LOAD: AVG 0.300789 MAX 0.316951 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7802.18 LDB: =============== DONE WITH MIGRATION ================ 7802.18 Info: useSync: 1 useProxySync: 0 PRESSURE: 43389000 -11.7001 439.514 89.6592 439.514 116.314 -202.513 89.6592 -202.513 -30.7183 GPRESSURE: 43389000 40.9849 377.334 150.067 44.9283 160.244 -173.556 168.353 -136.634 -41.1569 PRESSAVG: 43389000 -49.4584 -18.9656 66.4983 -18.9656 28.2944 28.9925 66.4983 28.9925 4.773 GPRESSAVG: 43389000 -50.3874 -18.5276 66.1534 -18.5383 29.1073 28.5729 69.8684 28.3753 5.62844 TIMING: 43389000 CPU: 7802.44, 0.00858903/step Wall: 7802.44, 0.00858903/step, 15.7728 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43389000 1862.4804 10323.6481 6843.1124 79.2623 -67940.8748 -620.3900 0.0000 0.0000 22003.0483 -27449.7132 310.9842 -49452.7616 -27275.1851 309.4875 24.6320 53.3575 311019.2336 -5.4637 -5.2172 PRESSURE: 43389500 -96.2745 -343.098 -120.376 -343.098 -25.0763 112.05 -120.376 112.05 41.5284 GPRESSURE: 43389500 -29.6203 -147.102 -10.9619 -138.414 -59.6794 97.2041 -254.201 267.173 54.6762 PRESSAVG: 43389500 -85.1722 52.6987 0.354095 52.6987 -20.052 4.57476 0.354095 4.57476 8.30904 GPRESSAVG: 43389500 -85.6927 54.6868 -0.377905 49.298 -21.7952 5.78154 1.94947 5.28827 8.98654 TIMING: 43389500 CPU: 7806.71, 0.00855653/step Wall: 7806.71, 0.00855653/step, 15.7119 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43389500 1877.0137 10263.8543 6841.4585 103.8259 -67892.6129 -487.1671 0.0000 0.0000 21890.6427 -27402.9849 309.3955 -49293.6276 -27232.0586 309.4424 -26.6075 -11.5412 310526.9410 -32.3051 -32.8338 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: 43390000 463.376 -406.504 -335.42 -406.504 -31.9741 258.486 -335.42 258.486 -456.616 GPRESSURE: 43390000 488.619 -411.131 -339.661 -237.975 -49.4857 70.7281 -182.7 238.801 -424.619 PRESSAVG: 43390000 -47.1176 -7.16199 -16.3529 -7.16199 27.2961 28.9198 -16.3529 28.9198 9.96979 GPRESSAVG: 43390000 -47.7227 -11.0124 -16.8071 -4.73429 25.9554 27.8055 -17.3833 29.7283 10.7188 TIMING: 43390000 CPU: 7810.99, 0.00855954/step Wall: 7810.99, 0.00855954/step, 15.7163 hours remaining, 3850.585938 MB of memory 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 1855.7827 10441.7006 6827.7045 81.3975 -67988.7718 -512.8268 0.0000 0.0000 21926.2875 -27368.7260 309.8993 -49295.0134 -27196.3056 310.1369 -8.4045 4.8379 310765.4316 -3.2839 -3.6828 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43390000 LDB: ============= START OF LOAD BALANCING ============== 7815.54 LDB: ============== END OF LOAD BALANCING =============== 7815.54 LDB: =============== DONE WITH MIGRATION ================ 7815.54 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7815.88 LDB: Largest compute 89 load 0.040865 is 13.5% of average load 0.302493 LDB: Average compute 0.010261 is 3.4% of average load 0.302493 LDB: TIME 7815.88 LOAD: AVG 0.302493 MAX 0.329295 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7815.89 LOAD: AVG 0.302493 MAX 0.329295 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7815.89 LOAD: AVG 0.302493 MAX 0.318711 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7815.89 LDB: =============== DONE WITH MIGRATION ================ 7815.89 Info: useSync: 1 useProxySync: 0 PRESSURE: 43390500 -207.394 65.6979 567.913 65.6979 -637.558 60.9745 567.913 60.9745 -475.359 GPRESSURE: 43390500 -209.653 87.7001 735.06 -138.896 -581.16 37.185 223.588 21.2993 -540.766 PRESSAVG: 43390500 32.9178 11.2401 32.6155 11.2401 -23.9668 29.5147 32.6155 29.5147 -0.508593 GPRESSAVG: 43390500 31.1265 13.6541 33.208 10.8484 -21.9964 29.4774 31.9995 28.6652 0.851401 TIMING: 43390500 CPU: 7815.27, 0.00856051/step Wall: 7815.27, 0.00856051/step, 15.7169 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43390500 1875.8905 10395.5828 6847.9166 78.2510 -67544.2756 -828.6569 0.0000 0.0000 21769.3652 -27405.9263 307.6814 -49175.2915 -27224.1219 310.0568 -440.1038 -443.8596 310626.7386 2.8141 3.3272 PRESSURE: 43391000 -505.995 -161.479 -101.279 -161.479 -565.937 286.89 -101.279 286.89 -460.169 GPRESSURE: 43391000 -633.924 8.43303 -309.408 -8.23309 -432.591 216.187 76.047 361.071 -435.61 PRESSAVG: 43391000 -66.6377 39.2476 -14.4456 39.2476 5.72473 47.2994 -14.4456 47.2994 -4.27776 GPRESSAVG: 43391000 -66.681 38.1766 -13.9856 38.3484 6.19795 48.3719 -17.2551 49.0523 -5.21673 TIMING: 43391000 CPU: 7819.53, 0.00850821/step Wall: 7819.53, 0.00850821/step, 15.6197 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43391000 1950.0770 10383.3590 6813.7772 83.9740 -67817.7590 -577.7116 0.0000 0.0000 21877.2915 -27286.9918 309.2068 -49164.2833 -27119.4626 309.8072 -510.7000 -500.7081 311817.1349 -21.7303 -21.8999 PRESSURE: 43391500 -2.7257 255.069 -4.54858 255.069 226.006 426.105 -4.54858 426.105 351.657 GPRESSURE: 43391500 74.9165 369.964 1.29875 205.229 277.388 471.09 126.168 500.403 271.724 PRESSAVG: 43391500 -4.75115 17.8673 106.799 17.8673 24.0248 25.6894 106.799 25.6894 25.0367 GPRESSAVG: 43391500 -4.41648 17.1541 105.306 22.1565 25.0171 27.2313 107.175 24.4203 24.4624 TIMING: 43391500 CPU: 7823.79, 0.00851749/step Wall: 7823.79, 0.00851749/step, 15.6355 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43391500 1851.3091 10335.1119 6913.1397 82.3978 -67949.0153 -496.6566 0.0000 0.0000 22201.8660 -27061.8474 313.7942 -49263.7133 -26889.6376 310.9741 191.6457 208.0096 310592.7504 14.7701 15.0210 LDB: ============= START OF LOAD BALANCING ============== 7829.17 LDB: ============== END OF LOAD BALANCING =============== 7829.17 LDB: =============== DONE WITH MIGRATION ================ 7829.17 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7829.5 LDB: Largest compute 103 load 0.040301 is 13.4% of average load 0.301179 LDB: Average compute 0.010252 is 3.4% of average load 0.301179 LDB: TIME 7829.51 LOAD: AVG 0.301179 MAX 0.320716 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7829.51 LOAD: AVG 0.301179 MAX 0.320716 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7829.51 LOAD: AVG 0.301179 MAX 0.317262 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7829.51 LDB: =============== DONE WITH MIGRATION ================ 7829.51 Info: useSync: 1 useProxySync: 0 PRESSURE: 43392000 -647.722 -206.946 -179.409 -206.946 -871.239 -116.306 -179.409 -116.306 -534.448 GPRESSURE: 43392000 -616.031 -235.225 -184.513 -13.5883 -807.032 -132.832 -205.471 45.3002 -560.212 PRESSAVG: 43392000 15.1859 46.9176 3.03508 46.9176 -6.85992 44.0814 3.03508 44.0814 14.3516 GPRESSAVG: 43392000 12.5733 46.0471 3.00725 47.1733 -9.14141 45.7101 3.46911 44.6657 15.2782 TIMING: 43392000 CPU: 7828.05, 0.00853295/step Wall: 7828.05, 0.00853295/step, 15.6627 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43392000 1866.6684 10225.2846 6784.9809 80.2918 -68007.3945 -475.8713 0.0000 0.0000 22075.1948 -27450.8453 312.0039 -49526.0401 -27281.2807 310.9916 -684.4696 -661.0919 311216.9430 7.5592 6.2367 PRESSURE: 43392500 -61.2284 -115.948 298.793 -115.948 -15.1044 -209.932 298.793 -209.932 -408.41 GPRESSURE: 43392500 8.04492 -56.6044 288.609 -155.289 -148.789 -174.937 523.519 -48.0127 -276.896 PRESSAVG: 43392500 28.9644 34.0881 -22.556 34.0881 18.2894 -0.381385 -22.556 -0.381385 -9.5676 GPRESSAVG: 43392500 29.7366 33.6574 -22.9477 33.9574 18.5675 -2.24321 -20.4712 -0.190991 -9.76427 TIMING: 43392500 CPU: 7832.31, 0.00850954/step Wall: 7832.31, 0.00850954/step, 15.6185 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43392500 1892.5013 10406.5581 6869.7877 79.8708 -67702.5249 -674.3338 0.0000 0.0000 21875.7536 -27252.3872 309.1851 -49128.1408 -27083.6448 310.3875 -161.5810 -139.2133 311735.4765 12.5621 12.8466 PRESSURE: 43393000 -690.113 -235.715 84.9277 -235.715 58.2072 57.161 84.9277 57.161 7.3242 GPRESSURE: 43393000 -577.252 -316.632 92.0254 -142.194 -49.0463 99.9697 -10.6999 41.8919 -10.0485 PRESSAVG: 43393000 -52.6339 12.483 -48.3188 12.483 25.1121 -10.1414 -48.3188 -10.1414 -15.3612 GPRESSAVG: 43393000 -53.7986 15.1445 -47.8812 11.2233 25.3458 -11.3445 -50.3019 -11.0235 -16.4669 TIMING: 43393000 CPU: 7836.54, 0.00846349/step Wall: 7836.54, 0.00846349/step, 15.5329 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43393000 1840.2222 10270.1621 6871.6945 72.7726 -67911.9644 -484.7787 0.0000 0.0000 21712.9449 -27628.9468 306.8840 -49341.8917 -27458.9765 309.5444 -208.1939 -212.1157 311332.0868 -14.2943 -14.9732 PRESSURE: 43393500 95.3963 -409.344 -143.829 -409.344 -305.11 401.307 -143.829 401.307 -675.252 GPRESSURE: 43393500 79.8949 -40.4878 -267.511 -400.511 -340.229 314.646 -97.4256 501.359 -575.747 PRESSAVG: 43393500 -52.6532 30.9613 -33.5556 30.9613 -33.1887 7.33462 -33.5556 7.33462 -1.49713 GPRESSAVG: 43393500 -54.2021 31.2961 -34.7331 30.0538 -33.9933 5.14318 -31.2624 7.78885 0.134566 TIMING: 43393500 CPU: 7840.79, 0.00850342/step Wall: 7840.79, 0.00850342/step, 15.605 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43393500 1812.7548 10314.2437 6844.5071 88.2461 -67861.5096 -661.8992 0.0000 0.0000 21915.8353 -27547.8217 309.7516 -49463.6570 -27377.4005 308.0265 -294.9885 -278.6937 310933.7646 -29.1130 -29.3536 LDB: ============= START OF LOAD BALANCING ============== 7842.77 LDB: ============== END OF LOAD BALANCING =============== 7842.77 LDB: =============== DONE WITH MIGRATION ================ 7842.77 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7843.11 LDB: Largest compute 89 load 0.045004 is 14.9% of average load 0.301348 LDB: Average compute 0.010254 is 3.4% of average load 0.301348 LDB: TIME 7843.11 LOAD: AVG 0.301348 MAX 0.326229 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7843.12 LOAD: AVG 0.301348 MAX 0.326229 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7843.12 LOAD: AVG 0.301348 MAX 0.317225 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7843.12 LDB: =============== DONE WITH MIGRATION ================ 7843.12 Info: useSync: 1 useProxySync: 0 PRESSURE: 43394000 229.708 17.7634 82.1975 17.7634 -253.31 25.518 82.1975 25.518 519.169 GPRESSURE: 43394000 150.499 172.817 227.279 36.003 -153.841 -12.9776 403.379 169.061 542.499 PRESSAVG: 43394000 -34.048 5.06782 4.69174 5.06782 22.4119 -19.6611 4.69174 -19.6611 6.00792 GPRESSAVG: 43394000 -35.6826 5.28308 6.852 6.90694 22.6115 -19.1949 4.63072 -16.6351 6.98531 TIMING: 43394000 CPU: 7845.07, 0.00856216/step Wall: 7845.07, 0.00856216/step, 15.7116 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43394000 1814.5359 10277.3063 6862.4915 75.4731 -67810.7070 -657.5310 0.0000 0.0000 21920.6684 -27517.7629 309.8199 -49438.4312 -27337.3029 308.7726 165.1891 179.7191 311791.8502 -1.8761 -2.0286 PRESSURE: 43394500 205.623 -333.101 281.52 -333.101 -12.235 326.56 281.52 326.56 -297.621 GPRESSURE: 43394500 180.948 -435.436 263.218 -142.319 39.9783 271.465 395.928 182.741 -202.301 PRESSAVG: 43394500 -61.1494 5.67328 -43.8274 5.67328 40.7183 91.2522 -43.8274 91.2522 -13.9214 GPRESSAVG: 43394500 -58.6284 6.6919 -44.9576 6.04884 39.6829 89.7474 -42.2666 91.0963 -13.4741 TIMING: 43394500 CPU: 7849.34, 0.00853091/step Wall: 7849.34, 0.00853091/step, 15.653 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43394500 1881.8721 10169.1418 6852.3228 77.6388 -67849.6166 -564.6851 0.0000 0.0000 21766.2705 -27667.0556 307.6377 -49433.3261 -27503.2313 308.8733 -34.7445 6.2085 311191.1578 -11.4508 -10.8065 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: 43395000 87.5144 -182.88 111.385 -182.88 -565.321 -419.939 111.385 -419.939 -512.06 GPRESSURE: 43395000 161.191 -244.607 241.058 -157.503 -693.917 -245.039 14.4789 -467.313 -466.41 PRESSAVG: 43395000 -2.95498 -31.6362 -41.7404 -31.6362 96.6678 32.693 -41.7404 32.693 -0.152164 GPRESSAVG: 43395000 -3.40846 -31.7917 -39.9223 -32.0482 96.4796 32.1679 -41.2912 33.0444 0.263055 TIMING: 43395000 CPU: 7853.61, 0.0085474/step Wall: 7853.61, 0.0085474/step, 15.6821 hours remaining, 3850.585938 MB of memory 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 1901.0183 10258.4809 6823.1090 78.2987 -67828.3657 -675.1766 0.0000 0.0000 21966.2716 -27476.3638 310.4644 -49442.6355 -27300.8323 308.6580 -329.9556 -333.0454 310709.6814 31.1869 31.1114 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43395000 LDB: ============= START OF LOAD BALANCING ============== 7856.44 LDB: ============== END OF LOAD BALANCING =============== 7856.44 LDB: =============== DONE WITH MIGRATION ================ 7856.44 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7856.78 LDB: Largest compute 89 load 0.041404 is 13.8% of average load 0.300568 LDB: Average compute 0.010233 is 3.4% of average load 0.300568 LDB: TIME 7856.78 LOAD: AVG 0.300568 MAX 0.322931 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7856.78 LOAD: AVG 0.300568 MAX 0.322931 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7856.78 LOAD: AVG 0.300568 MAX 0.316208 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7856.79 LDB: =============== DONE WITH MIGRATION ================ 7856.79 Info: useSync: 1 useProxySync: 0 PRESSURE: 43395500 -11.1808 184.697 -35.0134 184.697 48.9049 360.165 -35.0134 360.165 -241.306 GPRESSURE: 43395500 58.476 194.016 -13.5076 276.173 55.4054 299.237 -329.43 176.563 -250.795 PRESSAVG: 43395500 -28.742 2.5736 1.64027 2.5736 -2.77432 -31.3974 1.64027 -31.3974 -20.2485 GPRESSAVG: 43395500 -30.6641 1.80421 -0.0628377 1.45275 -2.61057 -31.1362 2.62401 -30.7813 -20.9508 TIMING: 43395500 CPU: 7857.87, 0.00850723/step Wall: 7857.87, 0.00850723/step, 15.6072 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43395500 1849.4135 10397.4899 6887.1020 88.9654 -67936.9014 -737.4303 0.0000 0.0000 22074.1996 -27377.1613 311.9898 -49451.3609 -27199.0401 309.4637 -67.8607 -45.6378 309879.2990 -17.2549 -18.0752 PRESSURE: 43396000 215.191 387.716 -243.193 387.716 -143.341 -212.855 -243.193 -212.855 61.3294 GPRESSURE: 43396000 191.538 335.515 -63.2483 184.128 -19.6039 -334.53 -359.677 -192.58 7.27461 PRESSAVG: 43396000 -10.6003 6.44212 -1.32689 6.44212 82.6489 -4.21026 -1.32689 -4.21026 3.00345 GPRESSAVG: 43396000 -10.8344 4.66744 -1.57863 7.67721 83.7421 -3.41223 -2.554 -4.70112 3.90337 TIMING: 43396000 CPU: 7862.15, 0.00856629/step Wall: 7862.15, 0.00856629/step, 15.7144 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43396000 1836.3364 10377.1021 6806.6388 78.5913 -67963.9356 -563.7065 0.0000 0.0000 21965.8985 -27463.0749 310.4592 -49428.9733 -27292.7632 309.5405 44.3933 59.7363 310868.8070 25.0173 25.6037 PRESSURE: 43396500 230.518 -88.7249 177.732 -88.7249 -110.824 -108.835 177.732 -108.835 -62.4148 GPRESSURE: 43396500 89.9583 47.001 149.177 18.2391 45.683 -176.042 71.486 99.4726 11.757 PRESSAVG: 43396500 -29.1197 -14.7179 29.3257 -14.7179 2.73341 -1.33585 29.3257 -1.33585 -3.74227 GPRESSAVG: 43396500 -30.6117 -13.5748 27.5137 -16.2004 -0.359002 -2.55938 29.7322 -0.363259 -3.6568 TIMING: 43396500 CPU: 7866.45, 0.00860909/step Wall: 7866.45, 0.00860909/step, 15.7917 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43396500 1909.6347 10366.1057 6878.1845 78.6498 -67769.6063 -615.6347 0.0000 0.0000 21811.0199 -27341.6463 308.2701 -49152.6663 -27171.0638 309.8933 19.0932 49.1328 311456.1840 -10.0429 -11.5425 LDB: ============= START OF LOAD BALANCING ============== 7870.12 LDB: ============== END OF LOAD BALANCING =============== 7870.12 LDB: =============== DONE WITH MIGRATION ================ 7870.13 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7870.47 LDB: Largest compute 3192 load 0.039082 is 12.9% of average load 0.302337 LDB: Average compute 0.010247 is 3.4% of average load 0.302337 LDB: TIME 7870.48 LOAD: AVG 0.302337 MAX 0.334984 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7870.48 LOAD: AVG 0.302337 MAX 0.334984 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7870.48 LOAD: AVG 0.302337 MAX 0.318733 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7870.48 LDB: =============== DONE WITH MIGRATION ================ 7870.48 Info: useSync: 1 useProxySync: 0 PRESSURE: 43397000 -145.997 358.246 -250.269 358.246 -537.701 -362.766 -250.269 -362.766 -255.886 GPRESSURE: 43397000 -183.741 439.182 -105.225 272.936 -413.719 -435.96 -218.472 -85.7596 -272.796 PRESSAVG: 43397000 32.7964 3.75211 38.1233 3.75211 -33.573 -33.6029 38.1233 -33.6029 -22.102 GPRESSAVG: 43397000 33.5459 4.04258 39.035 3.84055 -35.1591 -33.29 40.6587 -34.5462 -23.0255 TIMING: 43397000 CPU: 7870.73, 0.00855258/step Wall: 7870.73, 0.00855258/step, 15.6869 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43397000 1844.7644 10428.7771 6880.6735 82.6994 -67666.5996 -763.4570 0.0000 0.0000 22107.3079 -27085.8342 312.4578 -49193.1421 -26917.4843 311.0060 -313.1948 -290.0854 310996.7158 -7.6262 -8.2129 PRESSURE: 43397500 -293.399 318.866 196.245 318.866 404.777 -706.388 196.245 -706.388 621.233 GPRESSURE: 43397500 -169.723 209.317 127.13 417.08 424.337 -687.788 95.7682 -417.029 524.261 PRESSAVG: 43397500 -13.9479 -44.941 20.0332 -44.941 70.8236 45.1138 20.0332 45.1138 8.26569 GPRESSAVG: 43397500 -15.1915 -45.7901 20.2925 -43.4187 71.9835 45.0489 18.5169 44.9934 7.39214 TIMING: 43397500 CPU: 7874.99, 0.00851152/step Wall: 7874.99, 0.00851152/step, 15.6104 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43397500 1938.2380 10288.7355 6895.8538 84.0892 -67981.2504 -238.0455 0.0000 0.0000 21916.6339 -27095.7455 309.7629 -49012.3794 -26916.6608 311.7677 244.2038 259.6248 310186.1605 21.7138 21.3947 PRESSURE: 43398000 -586.686 -91.9557 -76.3003 -91.9557 -183.075 209.236 -76.3003 209.236 49.636 GPRESSURE: 43398000 -454.457 28.9725 -374.979 97.9764 -141.676 211.172 -83.3346 290.453 -73.2912 PRESSAVG: 43398000 1.65708 25.2102 -60.6153 25.2102 -47.4418 -63.4502 -60.6153 -63.4502 20.7353 GPRESSAVG: 43398000 2.54804 27.1688 -60.9039 26.0219 -48.0738 -65.3263 -60.6079 -62.3825 20.2753 TIMING: 43398000 CPU: 7879.25, 0.0085381/step Wall: 7879.25, 0.0085381/step, 15.6579 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43398000 1907.6849 10453.2745 6916.0421 87.0219 -67955.4740 -529.2393 0.0000 0.0000 22270.6245 -26850.0653 314.7661 -49120.6898 -26673.3139 312.8225 -240.0418 -223.1412 311714.3101 -8.3498 -8.4168 LDB: ============= START OF LOAD BALANCING ============== 7883.82 LDB: ============== END OF LOAD BALANCING =============== 7883.82 LDB: =============== DONE WITH MIGRATION ================ 7883.82 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7884.16 LDB: Largest compute 3032 load 0.040060 is 13.4% of average load 0.299726 LDB: Average compute 0.010183 is 3.4% of average load 0.299726 LDB: TIME 7884.16 LOAD: AVG 0.299726 MAX 0.326209 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7884.16 LOAD: AVG 0.299726 MAX 0.326209 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7884.17 LOAD: AVG 0.299726 MAX 0.315945 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7884.17 LDB: =============== DONE WITH MIGRATION ================ 7884.17 Info: useSync: 1 useProxySync: 0 PRESSURE: 43398500 -555.713 -342.954 47.6565 -342.954 19.5335 -151.12 47.6565 -151.12 44.4026 GPRESSURE: 43398500 -566.518 -438.103 121.645 -366.581 -67.2449 -173.375 95.0737 78.6664 151.195 PRESSAVG: 43398500 9.40634 27.2731 -24.6909 27.2731 -63.2656 -24.3895 -24.6909 -24.3895 12.1538 GPRESSAVG: 43398500 7.72255 30.736 -25.9947 23.4751 -62.3074 -26.443 -24.4914 -27.2632 11.6202 TIMING: 43398500 CPU: 7883.55, 0.00859796/step Wall: 7883.55, 0.00859796/step, 15.7665 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43398500 1885.8953 10411.5977 6904.7616 89.6887 -67598.1991 -547.4086 0.0000 0.0000 21947.9527 -26905.7117 310.2055 -48853.6644 -26738.6927 312.0618 -163.9256 -160.8559 312409.6208 -13.9018 -14.3215 PRESSURE: 43399000 110.574 52.3241 -317.521 52.3241 310.103 -78.3542 -317.521 -78.3542 86.6259 GPRESSURE: 43399000 72.8076 4.46725 -223.601 -79.3151 377.329 9.83624 -397.881 155.954 97.6896 PRESSAVG: 43399000 30.3601 -9.92713 35.2032 -9.92713 38.707 16.9789 35.2032 16.9789 2.54148 GPRESSAVG: 43399000 29.8318 -10.6317 39.275 -7.43816 38.2796 16.615 32.8426 15.7747 2.96729 TIMING: 43399000 CPU: 7887.81, 0.00850607/step Wall: 7887.81, 0.00850607/step, 15.5968 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43399000 1894.6406 10287.6427 6864.7996 85.7309 -67869.1573 -695.3644 0.0000 0.0000 22100.5299 -27331.1780 312.3620 -49431.7078 -27155.4135 310.9317 169.1009 182.6087 309639.1718 23.8695 23.6929 PRESSURE: 43399500 499 -403.422 -197.181 -403.422 15.19 113.976 -197.181 113.976 -590.979 GPRESSURE: 43399500 411.21 -372.778 -115.57 -270.559 -3.48973 29.3792 -216.764 56.8619 -418.181 PRESSAVG: 43399500 -17.3212 -26.2268 -14.7296 -26.2268 28.7789 -80.5804 -14.7296 -80.5804 -15.2585 GPRESSAVG: 43399500 -16.4052 -27.3645 -13.0263 -25.722 27.7514 -79.2464 -14.685 -81.9657 -16.6222 TIMING: 43399500 CPU: 7892.07, 0.00853687/step Wall: 7892.07, 0.00853687/step, 15.6521 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43399500 1857.5011 10337.6555 6822.4958 103.8414 -67773.4112 -652.4213 0.0000 0.0000 21914.3022 -27390.0365 309.7299 -49304.3386 -27210.0872 310.7919 -25.5963 -3.4871 309606.0702 -1.2669 -1.7587 LDB: ============= START OF LOAD BALANCING ============== 7897.48 LDB: ============== END OF LOAD BALANCING =============== 7897.48 LDB: =============== DONE WITH MIGRATION ================ 7897.48 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7897.82 LDB: Largest compute 1282 load 0.043888 is 14.6% of average load 0.301394 LDB: Average compute 0.010278 is 3.4% of average load 0.301394 LDB: TIME 7897.82 LOAD: AVG 0.301394 MAX 0.329895 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7897.83 LOAD: AVG 0.301394 MAX 0.329895 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7897.83 LOAD: AVG 0.301394 MAX 0.317693 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7897.83 LDB: =============== DONE WITH MIGRATION ================ 7897.84 Info: useSync: 1 useProxySync: 0 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: 43400000 -142.381 62.17 -333.545 62.17 -582.797 -275.493 -333.545 -275.493 372.649 GPRESSURE: 43400000 -264.055 -41.4345 -115.77 -0.292939 -335.587 -174.487 -391.843 -55.1483 356.747 PRESSAVG: 43400000 24.035 -21.9665 25.4929 -21.9665 -5.71587 -13.8794 25.4929 -13.8794 21.7685 GPRESSAVG: 43400000 22.7161 -20.851 24.2028 -23.0586 -5.72419 -14.7129 25.4691 -13.3692 22.7182 TIMING: 43400000 CPU: 7896.39, 0.00863875/step Wall: 7896.39, 0.00863875/step, 15.8377 hours remaining, 3850.585938 MB of memory 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 1876.0409 10292.1811 6795.2625 78.7734 -67819.8221 -484.5881 0.0000 0.0000 21900.4436 -27361.7087 309.5340 -49262.1523 -27192.4443 310.2436 -117.5096 -80.9647 310871.2425 13.3625 13.2367 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43400000 PRESSURE: 43400500 731.245 322.69 -188.055 322.69 500.781 -13.8915 -188.055 -13.8915 20.2962 GPRESSURE: 43400500 696.137 233.486 -258.648 321.021 492.374 -27.0412 129.388 85.0217 118.897 PRESSAVG: 43400500 -21.59 -11.7824 33.2747 -11.7824 12.7846 12.6785 33.2747 12.6785 29.1686 GPRESSAVG: 43400500 -21.7659 -11.3143 31.4408 -8.46765 14.5648 12.5306 34.8689 13.2681 29.6149 TIMING: 43400500 CPU: 7900.68, 0.00856308/step Wall: 7900.68, 0.00856308/step, 15.6978 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43400500 1852.5461 10323.4906 6828.1415 83.3737 -67671.7839 -612.4600 0.0000 0.0000 21879.5177 -27317.1744 309.2383 -49196.6921 -27142.7298 310.0710 417.4409 435.8026 310725.7822 6.7877 7.4713 PRESSURE: 43401000 -149.038 140.773 146.68 140.773 -253.324 -394.794 146.68 -394.794 -792.258 GPRESSURE: 43401000 -90.0055 -31.4827 196.12 353.304 -155.924 -294.465 165.821 -320.039 -824.3 PRESSAVG: 43401000 31.8465 51.028 -5.63239 51.028 12.482 -75.1375 -5.63239 -75.1375 -28.5304 GPRESSAVG: 43401000 32.6797 49.9086 -4.87734 48.9279 14.1937 -74.1579 -3.9927 -75.4056 -26.5677 TIMING: 43401000 CPU: 7904.93, 0.00851542/step Wall: 7904.93, 0.00851542/step, 15.6092 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43401000 1856.1762 10297.2245 6877.4798 76.9900 -67355.2513 -839.2930 0.0000 0.0000 22005.3253 -27081.3485 311.0164 -49086.6738 -26907.7812 310.1925 -398.2069 -356.7431 310892.4410 5.2660 6.7686 PRESSURE: 43401500 -223.587 508.595 148.592 508.595 269.503 -38.4288 148.592 -38.4288 331.034 GPRESSURE: 43401500 -176.373 446.694 128.807 368.494 174.674 51.2724 10.7055 137.123 398.677 PRESSAVG: 43401500 13.2682 -36.1147 12.8013 -36.1147 25.0885 -47.1167 12.8013 -47.1167 -26.1448 GPRESSAVG: 43401500 10.7 -35.6681 12.5374 -38.4563 24.3972 -47.2677 11.1141 -46.2525 -26.3466 TIMING: 43401500 CPU: 7909.2, 0.00853496/step Wall: 7909.2, 0.00853496/step, 15.6439 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43401500 1878.4603 10303.0903 6868.5114 85.2587 -67512.9432 -712.5561 0.0000 0.0000 21829.9125 -27260.2660 308.5372 -49090.1785 -27082.6670 309.9977 125.6502 132.3257 312338.8029 4.0706 2.9168 LDB: ============= START OF LOAD BALANCING ============== 7911.17 LDB: ============== END OF LOAD BALANCING =============== 7911.17 LDB: =============== DONE WITH MIGRATION ================ 7911.17 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7911.51 LDB: Largest compute 1194 load 0.043364 is 14.4% of average load 0.301345 LDB: Average compute 0.010241 is 3.4% of average load 0.301345 LDB: TIME 7911.52 LOAD: AVG 0.301345 MAX 0.327977 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7911.52 LOAD: AVG 0.301345 MAX 0.327977 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7911.52 LOAD: AVG 0.301345 MAX 0.317733 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7911.52 LDB: =============== DONE WITH MIGRATION ================ 7911.53 Info: useSync: 1 useProxySync: 0 PRESSURE: 43402000 -214.43 -191.358 56.4316 -191.358 -462.764 -286.017 56.4316 -286.017 -342.216 GPRESSURE: 43402000 -331.917 -209.891 5.36221 -389.77 -500.85 -202.326 216.454 -201.758 -162.936 PRESSAVG: 43402000 -67.9407 3.89031 20.6374 3.89031 77.6519 19.1682 20.6374 19.1682 11.4002 GPRESSAVG: 43402000 -67.3441 5.7312 19.1204 3.92236 75.5843 16.6024 22.7114 19.3282 10.6563 TIMING: 43402000 CPU: 7913.49, 0.00857531/step Wall: 7913.49, 0.00857531/step, 15.7166 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43402000 1856.5846 10415.0317 6878.2700 79.5593 -67467.8517 -809.8129 0.0000 0.0000 22057.4109 -26990.8080 311.7526 -49048.2189 -26823.3455 310.0476 -339.8032 -331.9007 311316.3083 7.0371 6.2988 PRESSURE: 43402500 232.475 -182.016 -1.55834 -182.016 -93.487 -6.62276 -1.55834 -6.62276 550.836 GPRESSURE: 43402500 363.223 -177.966 80.7104 -127.412 44.23 -97.07 -8.39167 253.976 377.774 PRESSAVG: 43402500 -32.0839 19.0049 47.5617 19.0049 -13.983 -32.9172 47.5617 -32.9172 -1.3537 GPRESSAVG: 43402500 -32.8147 19.3093 46.3625 18.5732 -11.6385 -33.4886 47.6794 -34.433 -1.84353 TIMING: 43402500 CPU: 7917.76, 0.00854537/step Wall: 7917.76, 0.00854537/step, 15.6606 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43402500 1863.4770 10413.1870 6834.3711 79.5343 -67760.7228 -585.2316 0.0000 0.0000 21978.0169 -27177.3681 310.6304 -49155.3850 -27004.1637 310.8296 229.9412 261.7423 310479.6580 -15.8069 -15.4322 PRESSURE: 43403000 261.774 -379.936 365.599 -379.936 -108.589 299.224 365.599 299.224 401.846 GPRESSURE: 43403000 235.552 -459.05 161.544 -353.405 -123.766 470.556 149.703 401.859 454.678 PRESSAVG: 43403000 51.1133 23.6834 45.1691 23.6834 -58.1827 -43.0239 45.1691 -43.0239 21.4909 GPRESSAVG: 43403000 51.6103 23.0819 44.8059 24.2856 -58.0305 -43.0148 46.0691 -41.903 20.698 TIMING: 43403000 CPU: 7922.04, 0.00855274/step Wall: 7922.04, 0.00855274/step, 15.6729 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43403000 1878.2543 10339.2438 6866.8945 87.6594 -67748.3563 -604.0863 0.0000 0.0000 21932.9823 -27247.4083 309.9939 -49180.3906 -27084.3901 310.5879 185.0103 188.8213 311843.6146 4.8071 4.7593 LDB: ============= START OF LOAD BALANCING ============== 7924.86 LDB: ============== END OF LOAD BALANCING =============== 7924.86 LDB: =============== DONE WITH MIGRATION ================ 7924.86 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7925.2 LDB: Largest compute 1400 load 0.040083 is 13.4% of average load 0.299831 LDB: Average compute 0.010210 is 3.4% of average load 0.299831 LDB: TIME 7925.2 LOAD: AVG 0.299831 MAX 0.323016 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7925.2 LOAD: AVG 0.299831 MAX 0.323016 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7925.2 LOAD: AVG 0.299831 MAX 0.316315 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7925.21 LDB: =============== DONE WITH MIGRATION ================ 7925.21 Info: useSync: 1 useProxySync: 0 PRESSURE: 43403500 356.56 105.734 -172.002 105.734 180.014 -331.331 -172.002 -331.331 -553.449 GPRESSURE: 43403500 317.151 48.6421 -229.555 193.168 210.112 -331.389 -163.283 -182.69 -554.931 PRESSAVG: 43403500 -6.34967 10.2959 9.66572 10.2959 24.1834 42.3022 9.66572 42.3022 -5.91868 GPRESSAVG: 43403500 -8.95694 11.5484 8.2158 10.4874 24.9636 42.1874 9.36584 43.2624 -8.18004 TIMING: 43403500 CPU: 7926.29, 0.00851461/step Wall: 7926.29, 0.00851461/step, 15.6018 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43403500 1855.6489 10282.9584 6858.4334 79.2538 -67496.3469 -709.3874 0.0000 0.0000 21846.8516 -27282.5882 308.7766 -49129.4399 -27109.9709 309.8221 -5.6250 -9.2228 311405.7217 3.9717 2.6089 PRESSURE: 43404000 -219.419 -203.037 -28.7431 -203.037 212.375 93.4252 -28.7431 93.4252 -544.233 GPRESSURE: 43404000 -178.993 -277.837 -77.0957 -213.867 113.718 156.938 118.332 159.212 -460.366 PRESSAVG: 43404000 -39.2932 51.1135 -10.101 51.1135 -8.52749 12.7262 -10.101 12.7262 3.76557 GPRESSAVG: 43404000 -38.2938 49.8036 -8.15492 53.8145 -8.50137 14.0114 -7.77998 11.5627 6.0278 TIMING: 43404000 CPU: 7930.56, 0.00852357/step Wall: 7930.56, 0.00852357/step, 15.6171 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43404000 1846.3673 10294.9444 6868.6918 81.5415 -67726.6869 -591.1192 0.0000 0.0000 21959.0392 -27267.2217 310.3622 -49226.2609 -27094.7602 310.2873 -183.7589 -175.2135 312005.7955 -14.6850 -13.5891 PRESSURE: 43404500 597.832 353.314 223.7 353.314 -498.456 -107.274 223.7 -107.274 261.589 GPRESSURE: 43404500 562.308 338.009 174.034 471.513 -378.032 -329.322 85.1101 -159.117 269.726 PRESSAVG: 43404500 61.6445 10.5233 22.4907 10.5233 -24.2028 37.4964 22.4907 37.4964 33.5336 GPRESSAVG: 43404500 61.9452 10.7019 22.3656 11.5231 -22.0144 39.3097 22.4512 34.5915 32.8215 TIMING: 43404500 CPU: 7934.83, 0.00854275/step Wall: 7934.83, 0.00854275/step, 15.651 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43404500 1870.2591 10415.8845 6904.3168 91.7302 -67790.1527 -608.8367 0.0000 0.0000 21996.9928 -27119.8061 310.8986 -49116.7989 -26959.1818 310.0304 120.3215 151.3337 310622.8361 23.6585 24.2508 LDB: ============= START OF LOAD BALANCING ============== 7938.51 LDB: ============== END OF LOAD BALANCING =============== 7938.51 LDB: =============== DONE WITH MIGRATION ================ 7938.52 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7938.86 LDB: Largest compute 3089 load 0.041302 is 13.7% of average load 0.301409 LDB: Average compute 0.010240 is 3.4% of average load 0.301409 LDB: TIME 7938.86 LOAD: AVG 0.301409 MAX 0.332353 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7938.87 LOAD: AVG 0.301409 MAX 0.332353 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7938.87 LOAD: AVG 0.301409 MAX 0.317785 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7938.87 LDB: =============== DONE WITH MIGRATION ================ 7938.87 Info: useSync: 1 useProxySync: 0 PRESSURE: 43405000 331.986 343.103 -57.979 343.103 699.369 127.056 -57.979 127.056 -175.588 GPRESSURE: 43405000 260.331 336.43 -111.505 282.223 614.782 44.6821 -116.906 121.526 59.2374 PRESSAVG: 43405000 56.7153 41.7716 7.58754 41.7716 -56.2756 -20.7427 7.58754 -20.7427 -6.96381 GPRESSAVG: 43405000 57.4889 40.444 5.8293 40.6731 -57.0175 -21.0735 7.55367 -21.3529 -6.46167 TIMING: 43405000 CPU: 7939.12, 0.00858148/step Wall: 7939.12, 0.00858148/step, 15.7208 hours remaining, 3850.585938 MB of memory 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 1865.5129 10343.3332 6903.7735 85.9315 -67668.6191 -610.6679 0.0000 0.0000 22144.0736 -26936.6624 312.9774 -49080.7360 -26757.0183 311.1358 285.2555 311.4499 311490.4809 -2.1747 -1.9967 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43405000 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: 43405500 287.666 -278.849 76.0784 -278.849 285.131 541.39 76.0784 541.39 730.708 GPRESSURE: 43405500 332.893 -202.815 130.035 -405.862 249.242 490.52 163.56 453.098 784.295 PRESSAVG: 43405500 76.2088 26.1924 -17.6284 26.1924 -0.105152 -34.4013 -17.6284 -34.4013 8.42477 GPRESSAVG: 43405500 75.9577 25.416 -16.8549 24.3318 -0.449571 -34.0418 -17.9242 -33.3695 9.81028 TIMING: 43405500 CPU: 7943.37, 0.00851029/step Wall: 7943.37, 0.00851029/step, 15.5892 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43405500 1876.7472 10421.8922 6861.3984 83.1991 -67774.9148 -474.1813 0.0000 0.0000 21986.5355 -27019.3236 310.7508 -49005.8591 -26850.1796 311.9044 434.5020 455.4765 310817.2282 28.1761 28.4395 PRESSURE: 43406000 -267.121 -443.922 219.614 -443.922 -479.5 6.73317 219.614 6.73317 530.894 GPRESSURE: 43406000 -150.391 -246.8 -29.5205 -402.262 -413.969 27.4927 -68.6858 115.553 448.197 PRESSAVG: 43406000 -0.397755 -3.86499 102.254 -3.86499 -3.25016 -29.8169 102.254 -29.8169 -13.4316 GPRESSAVG: 43406000 -1.9241 -4.45871 101.045 -3.50856 0.0829169 -30.0829 101.32 -31.0731 -16.3845 TIMING: 43406000 CPU: 7947.63, 0.00851775/step Wall: 7947.63, 0.00851775/step, 15.6017 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43406000 1843.3605 10346.7527 6835.8680 90.8051 -67575.8737 -651.4572 0.0000 0.0000 21956.9341 -27153.6104 310.3325 -49110.5446 -26976.9706 311.3278 -71.9091 -38.7210 312187.2305 -5.6932 -6.0752 LDB: ============= START OF LOAD BALANCING ============== 7952.16 LDB: ============== END OF LOAD BALANCING =============== 7952.16 LDB: =============== DONE WITH MIGRATION ================ 7952.16 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7952.5 LDB: Largest compute 2891 load 0.041190 is 13.7% of average load 0.299822 LDB: Average compute 0.010218 is 3.4% of average load 0.299822 LDB: TIME 7952.5 LOAD: AVG 0.299822 MAX 0.323701 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7952.5 LOAD: AVG 0.299822 MAX 0.323701 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7952.51 LOAD: AVG 0.299822 MAX 0.316071 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7952.51 LDB: =============== DONE WITH MIGRATION ================ 7952.51 Info: useSync: 1 useProxySync: 0 PRESSURE: 43406500 -64.6154 42.6265 25.1671 42.6265 448.753 214.696 25.1671 214.696 38.9283 GPRESSURE: 43406500 -140.243 50.1502 144.865 167.917 436.795 171.814 -65.9126 260.763 198.357 PRESSAVG: 43406500 -87.2018 -5.76292 20.7312 -5.76292 -15.6378 19.2637 20.7312 19.2637 -25.1695 GPRESSAVG: 43406500 -87.3689 -6.42845 20.0419 -5.04422 -15.1781 19.8502 21.1239 19.1509 -24.6137 TIMING: 43406500 CPU: 7951.9, 0.00853038/step Wall: 7951.9, 0.00853038/step, 15.6236 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43406500 1871.2341 10375.8291 6852.7256 79.3623 -67738.9901 -579.2074 0.0000 0.0000 21963.2465 -27175.7999 310.4217 -49139.0464 -27008.5776 309.7176 141.0221 164.9698 312756.9589 -42.6697 -42.3869 PRESSURE: 43407000 -111.8 121.32 214.984 121.32 81.8059 299.907 214.984 299.907 288.187 GPRESSURE: 43407000 81.8075 70.2507 342.882 127.14 127.548 228.809 281.949 202.385 46.9402 PRESSAVG: 43407000 -18.2788 23.9722 35.9594 23.9722 88.1856 -11.228 35.9594 -11.228 23.3389 GPRESSAVG: 43407000 -16.3324 23.1744 36.6327 26.381 85.9175 -10.3673 35.2699 -13.3894 22.1585 TIMING: 43407000 CPU: 7956.14, 0.00848164/step Wall: 7956.14, 0.00848164/step, 15.5332 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43407000 1855.9532 10424.6870 6855.9599 74.9640 -67732.4426 -545.5831 0.0000 0.0000 21988.1268 -27078.3347 310.7733 -49066.4615 -26906.2649 311.1272 86.0645 85.4319 310878.5673 31.0819 30.5812 PRESSURE: 43407500 744.033 529.178 115.828 529.178 439.932 -146.861 115.828 -146.861 44.4256 GPRESSURE: 43407500 839.806 453.514 183.484 358.17 388.456 -272.523 115.874 -376.106 -5.22657 PRESSAVG: 43407500 24.9308 -2.42825 -46.3691 -2.42825 -56.0199 10.7292 -46.3691 10.7292 0.849352 GPRESSAVG: 43407500 24.7937 -1.34032 -45.3422 -3.34167 -57.972 9.19357 -43.6155 10.8857 1.86113 TIMING: 43407500 CPU: 7960.39, 0.00849352/step Wall: 7960.39, 0.00849352/step, 15.5538 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43407500 1942.1039 10494.1432 6847.0039 80.9340 -67945.0164 -543.2950 0.0000 0.0000 21813.5320 -27310.5945 308.3057 -49124.1265 -27147.2573 310.9840 409.4634 407.6786 310683.4407 -10.0799 -10.4391 LDB: ============= START OF LOAD BALANCING ============== 7965.76 LDB: ============== END OF LOAD BALANCING =============== 7965.76 LDB: =============== DONE WITH MIGRATION ================ 7965.76 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7966.1 LDB: Largest compute 130 load 0.040941 is 13.6% of average load 0.300540 LDB: Average compute 0.010243 is 3.4% of average load 0.300540 LDB: TIME 7966.1 LOAD: AVG 0.30054 MAX 0.323911 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7966.11 LOAD: AVG 0.30054 MAX 0.323911 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7966.11 LOAD: AVG 0.30054 MAX 0.317067 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7966.11 LDB: =============== DONE WITH MIGRATION ================ 7966.11 Info: useSync: 1 useProxySync: 0 PRESSURE: 43408000 97.5705 431.093 320.219 431.093 -280.915 -309.797 320.219 -309.797 576.207 GPRESSURE: 43408000 206.833 530.17 377.085 163.342 -236.883 -486.032 393.343 -304.609 429.406 PRESSAVG: 43408000 45.5209 2.64402 33.5882 2.64402 -80.8354 25.3367 33.5882 25.3367 -6.26751 GPRESSAVG: 43408000 46.051 3.72366 34.6042 3.27929 -80.3641 24.1042 33.8463 27.9319 -5.83951 TIMING: 43408000 CPU: 7964.65, 0.00853431/step Wall: 7964.65, 0.00853431/step, 15.6273 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43408000 1882.6982 10430.9857 6897.1491 78.5804 -67901.1446 -508.7628 0.0000 0.0000 21791.8279 -27328.6662 307.9989 -49120.4941 -27159.9167 310.4756 130.9542 133.1185 310668.5706 -13.8607 -13.3842 PRESSURE: 43408500 922.889 -307.24 89.4211 -307.24 -512.39 -44.0089 89.4211 -44.0089 540.877 GPRESSURE: 43408500 832.18 -83.0113 138.666 -149.484 -398.005 36.1342 12.4001 -118.813 542.746 PRESSAVG: 43408500 22.6308 42.193 16.2924 42.193 -11.3718 40.1619 16.2924 40.1619 11.59 GPRESSAVG: 43408500 22.536 41.4958 14.6228 42.6262 -11.1507 40.6531 14.2309 40.1383 9.51173 TIMING: 43408500 CPU: 7968.9, 0.00849704/step Wall: 7968.9, 0.00849704/step, 15.5578 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43408500 1838.3478 10328.5433 6856.3995 67.3476 -67642.8403 -623.8761 0.0000 0.0000 21920.4506 -27255.6275 309.8168 -49176.0781 -27086.0462 309.4734 317.1252 325.6404 311177.0899 7.6164 6.9657 PRESSURE: 43409000 -482.745 -87.1569 -123.26 -87.1569 -307.428 -26.9568 -123.26 -26.9568 340.549 GPRESSURE: 43409000 -332.112 34.5982 -161.902 -209.078 -219.86 96.7581 187.638 -86.0154 155.032 PRESSAVG: 43409000 -25.6865 9.86491 32.308 9.86491 38.7889 -8.35859 32.308 -8.35859 -14.01 GPRESSAVG: 43409000 -25.0727 9.6354 33.6413 9.65377 38.1867 -8.7543 31.4002 -5.79932 -14.3103 TIMING: 43409000 CPU: 7973.17, 0.00853533/step Wall: 7973.17, 0.00853533/step, 15.6268 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43409000 1832.5301 10479.3645 6887.5034 72.7351 -67628.2536 -696.2901 0.0000 0.0000 21734.7189 -27317.6917 307.1917 -49052.4106 -27157.4993 310.3539 -149.8747 -132.3135 311648.6748 -0.3025 -0.3987 PRESSURE: 43409500 -322.458 -753.504 329.875 -753.504 38.8417 -299.425 329.875 -299.425 20.1144 GPRESSURE: 43409500 -269.413 -515.913 195.486 -662.559 62.3654 -395.94 325.203 -33.2535 -4.94372 PRESSAVG: 43409500 2.10513 -54.9324 -39.9708 -54.9324 18.7331 -0.428147 -39.9708 -0.428147 -10.8718 GPRESSAVG: 43409500 0.579648 -58.1275 -41.014 -55.1364 18.0479 -0.119528 -38.3196 -1.84093 -9.05912 TIMING: 43409500 CPU: 7977.42, 0.00850836/step Wall: 7977.42, 0.00850836/step, 15.5762 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43409500 1884.3366 10331.1218 6791.9809 74.4225 -67687.0961 -609.7907 0.0000 0.0000 22051.8787 -27163.1463 311.6744 -49215.0250 -26990.9386 310.3401 -87.8339 -70.6637 311569.0274 3.3221 3.1895 LDB: ============= START OF LOAD BALANCING ============== 7979.39 LDB: ============== END OF LOAD BALANCING =============== 7979.39 LDB: =============== DONE WITH MIGRATION ================ 7979.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7979.74 LDB: Largest compute 2961 load 0.040040 is 13.3% of average load 0.300698 LDB: Average compute 0.010218 is 3.4% of average load 0.300698 LDB: TIME 7979.74 LOAD: AVG 0.300698 MAX 0.323855 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7979.74 LOAD: AVG 0.300698 MAX 0.323855 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7979.74 LOAD: AVG 0.300698 MAX 0.317163 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7979.75 LDB: =============== DONE WITH MIGRATION ================ 7979.75 Info: useSync: 1 useProxySync: 0 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 -139.733 -66.7179 -189.093 -66.7179 252.131 89.4394 -189.093 89.4394 -195.969 GPRESSURE: 43410000 -61.3238 -119.125 -175.074 -90.0102 204.134 64.1054 -137.949 46.5254 -172.584 PRESSAVG: 43410000 -4.09045 -32.2201 7.95897 -32.2201 23.9042 18.1445 7.95897 18.1445 -24.868 GPRESSAVG: 43410000 -4.14958 -31.7799 7.70685 -31.7155 22.7284 19.1063 7.71099 17.9637 -24.5112 TIMING: 43410000 CPU: 7981.69, 0.0085376/step Wall: 7981.69, 0.0085376/step, 15.6286 hours remaining, 3850.585938 MB of memory 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 1845.5122 10464.9581 6811.7499 75.7630 -67897.8721 -557.8155 0.0000 0.0000 21915.7728 -27341.9317 309.7507 -49257.7044 -27164.8525 310.7741 -27.8570 -9.9245 310972.7003 -1.6847 -1.9775 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43410000 PRESSURE: 43410500 -29.7608 317.514 -115.065 317.514 461.297 -250.467 -115.065 -250.467 -126.968 GPRESSURE: 43410500 20.9643 342.173 -269.028 144.964 461.462 -95.8482 -149.808 -498.035 -200.282 PRESSAVG: 43410500 58.1444 4.76711 9.31842 4.76711 -34.0107 17.0558 9.31842 17.0558 -2.59813 GPRESSAVG: 43410500 58.8004 5.72638 7.43871 3.62708 -34.5121 18.7179 7.86594 15.9632 -2.47785 TIMING: 43410500 CPU: 7985.93, 0.00847654/step Wall: 7985.93, 0.00847654/step, 15.5156 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43410500 1846.2776 10381.1303 6844.6418 87.7185 -67841.4580 -547.6245 0.0000 0.0000 21822.3887 -27406.9257 308.4308 -49229.3143 -27236.1024 309.2023 101.5225 94.0479 311686.3915 7.1785 7.2701 PRESSURE: 43411000 398.365 296.722 92.6972 296.722 -32.71 -126.301 92.6972 -126.301 162.776 GPRESSURE: 43411000 445.346 375.824 -112.401 335.01 -41.5129 -79.3 104.408 -255.131 225.066 PRESSAVG: 43411000 -0.371903 17.3504 -100.39 17.3504 -22.1735 28.3374 -100.39 28.3374 -3.52722 GPRESSAVG: 43411000 -0.760153 16.1357 -100.437 18.2108 -22.0245 26.7491 -100.383 30.1283 -3.49058 TIMING: 43411000 CPU: 7990.2, 0.00854299/step Wall: 7990.2, 0.00854299/step, 15.636 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43411000 1875.8798 10486.6567 6846.3411 100.5111 -68078.2707 -398.9092 0.0000 0.0000 21765.0772 -27402.7141 307.6208 -49167.7913 -27234.7487 309.5503 176.1437 209.6330 310951.5091 -8.6909 -8.7584 LDB: ============= START OF LOAD BALANCING ============== 7993.02 LDB: ============== END OF LOAD BALANCING =============== 7993.02 LDB: =============== DONE WITH MIGRATION ================ 7993.02 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7993.36 LDB: Largest compute 98 load 0.041049 is 13.7% of average load 0.300376 LDB: Average compute 0.010219 is 3.4% of average load 0.300376 LDB: TIME 7993.36 LOAD: AVG 0.300376 MAX 0.322721 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 7993.37 LOAD: AVG 0.300376 MAX 0.322721 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 7993.37 LOAD: AVG 0.300376 MAX 0.316849 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 7993.37 LDB: =============== DONE WITH MIGRATION ================ 7993.37 Info: useSync: 1 useProxySync: 0 PRESSURE: 43411500 -207.758 -360.537 -149.901 -360.537 -434.059 187.626 -149.901 187.626 419.623 GPRESSURE: 43411500 -368.851 -228.028 -91.3358 -134.474 -187.318 23.6422 -204.078 282.072 400.428 PRESSAVG: 43411500 1.78935 51.502 -46.6004 51.502 36.5709 29.7179 -46.6004 29.7179 -1.62067 GPRESSAVG: 43411500 1.03094 49.8886 -45.074 51.3555 35.4039 30.4426 -47.197 30.6508 -2.37604 TIMING: 43411500 CPU: 7994.48, 0.00854976/step Wall: 7994.48, 0.00854976/step, 15.6472 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43411500 1816.4214 10304.6788 6844.3386 83.1214 -67715.3957 -504.8526 0.0000 0.0000 21991.1352 -27180.5529 310.8158 -49171.6880 -27003.0573 309.3312 -74.0645 -51.9135 311923.6671 12.2465 11.3529 PRESSURE: 43412000 -405.893 250.144 -113.219 250.144 245.635 -88.6912 -113.219 -88.6912 502.605 GPRESSURE: 43412000 -389.894 202.591 -35.0143 225.523 118.475 -110.502 -144.911 41.7317 703.328 PRESSAVG: 43412000 5.62308 64.4327 -30.1497 64.4327 14.9868 -70.1636 -30.1497 -70.1636 17.3849 GPRESSAVG: 43412000 5.00927 65.8092 -30.0267 62.4819 14.283 -69.4442 -29.4201 -69.8509 18.5342 TIMING: 43412000 CPU: 7998.71, 0.00847619/step Wall: 7998.71, 0.00847619/step, 15.5114 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43412000 1880.9739 10399.3371 6887.1639 87.5984 -68232.1449 -436.2291 0.0000 0.0000 21893.2672 -27520.0335 309.4326 -49413.3008 -27344.6963 310.7332 114.1158 143.9696 310547.9073 12.6649 12.6088 PRESSURE: 43412500 714.592 423.025 187.329 423.025 199.886 615.563 187.329 615.563 508.038 GPRESSURE: 43412500 711.901 371.712 265.413 198.777 328.417 666.387 216.171 544.94 422.453 PRESSAVG: 43412500 -4.38556 1.53309 -9.16415 1.53309 11.2096 3.16934 -9.16415 3.16934 15.0452 GPRESSAVG: 43412500 -6.51241 2.58666 -9.41128 1.33101 9.86171 5.30032 -8.78882 0.372808 15.524 TIMING: 43412500 CPU: 8002.95, 0.00847422/step Wall: 8002.95, 0.00847422/step, 15.5066 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43412500 1859.5975 10228.5308 6794.2593 83.1987 -68068.9030 -339.6530 0.0000 0.0000 22047.0232 -27395.9464 311.6057 -49442.9697 -27214.9480 308.8831 474.1718 487.5905 310715.5979 7.2897 6.2911 LDB: ============= START OF LOAD BALANCING ============== 8006.62 LDB: ============== END OF LOAD BALANCING =============== 8006.62 LDB: =============== DONE WITH MIGRATION ================ 8006.62 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8006.96 LDB: Largest compute 98 load 0.042448 is 14.1% of average load 0.301209 LDB: Average compute 0.010267 is 3.4% of average load 0.301209 LDB: TIME 8006.96 LOAD: AVG 0.301209 MAX 0.331882 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8006.97 LOAD: AVG 0.301209 MAX 0.331882 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8006.97 LOAD: AVG 0.301209 MAX 0.317598 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8006.97 LDB: =============== DONE WITH MIGRATION ================ 8006.97 Info: useSync: 1 useProxySync: 0 PRESSURE: 43413000 -101.562 -34.021 40.1229 -34.021 14.172 -190.727 40.1229 -190.727 450.492 GPRESSURE: 43413000 -125.421 113.022 129.223 41.9713 151.687 -133.408 -19.3995 -49.4643 402.442 PRESSAVG: 43413000 23.2821 -20.2028 -39.1271 -20.2028 -19.8857 37.3505 -39.1271 37.3505 26.5626 GPRESSAVG: 43413000 23.8437 -21.0364 -40.5929 -19.9397 -18.596 35.1335 -39.4827 40.269 26.2037 TIMING: 43413000 CPU: 8007.2, 0.00848874/step Wall: 8007.2, 0.00848874/step, 15.532 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43413000 1816.0683 10240.9265 6849.6754 87.9448 -68030.9250 -495.0477 0.0000 0.0000 22052.3175 -27479.0402 311.6806 -49531.3577 -27302.7988 309.7122 121.0340 142.9025 312152.2566 9.9863 10.4838 PRESSURE: 43413500 -309.62 -336.365 -436.831 -336.365 216.408 -275.251 -436.831 -275.251 139.484 GPRESSURE: 43413500 -265.972 -218.111 -172.496 -341.988 170.862 -274.159 -259.412 -195.663 187.489 PRESSAVG: 43413500 -6.47475 -29.1005 -48.3932 -29.1005 3.45966 -25.9607 -48.3932 -25.9607 -15.8884 GPRESSAVG: 43413500 -8.40754 -29.5254 -48.9391 -31.327 3.57507 -26.6035 -48.9032 -24.3989 -14.8239 TIMING: 43413500 CPU: 8011.42, 0.00844817/step Wall: 8011.42, 0.00844817/step, 15.4566 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43413500 1908.5156 10241.4755 6881.1241 80.1964 -67756.7455 -525.3659 0.0000 0.0000 21799.5769 -27371.2228 308.1084 -49170.7997 -27199.2734 308.6905 15.4244 30.7928 311994.9298 -6.3012 -6.5521 PRESSURE: 43414000 178.551 -367.97 36.8736 -367.97 554.699 -11.5665 36.8736 -11.5665 160.543 GPRESSURE: 43414000 154.236 -405.067 99.9448 -272.625 467.873 -230.398 -157.819 103.97 292.901 PRESSAVG: 43414000 16.2362 -56.2853 5.84419 -56.2853 -8.90794 -31.8537 5.84419 -31.8537 10.8877 GPRESSAVG: 43414000 15.0181 -56.5901 4.91982 -58.409 -7.01151 -31.8113 5.43998 -30.9454 10.025 TIMING: 43414000 CPU: 8015.66, 0.00848909/step Wall: 8015.66, 0.00848909/step, 15.5303 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43414000 1822.9065 10205.4920 6841.2599 93.5199 -67985.9189 -332.0481 0.0000 0.0000 22013.3754 -27341.4134 311.1302 -49354.7887 -27176.8694 309.6128 297.9309 305.0035 310690.4967 6.0720 6.0105 LDB: ============= START OF LOAD BALANCING ============== 8020.17 LDB: ============== END OF LOAD BALANCING =============== 8020.17 LDB: =============== DONE WITH MIGRATION ================ 8020.17 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8020.51 LDB: Largest compute 98 load 0.044400 is 14.8% of average load 0.300488 LDB: Average compute 0.010240 is 3.4% of average load 0.300488 LDB: TIME 8020.51 LOAD: AVG 0.300488 MAX 0.330242 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8020.52 LOAD: AVG 0.300488 MAX 0.330242 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8020.52 LOAD: AVG 0.300488 MAX 0.317009 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8020.52 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8020.52 PRESSURE: 43414500 350.397 -451.541 -75.9627 -451.541 -10.631 71.409 -75.9627 71.409 -665.706 GPRESSURE: 43414500 261.263 -387.411 -54.6967 -391.937 37.4152 119.231 60.746 31.6637 -603.249 PRESSAVG: 43414500 69.8793 34.0218 27.4072 34.0218 -99.4032 5.79465 27.4072 5.79465 -41.865 GPRESSAVG: 43414500 70.8204 33.2523 27.2236 35.1553 -96.8312 2.75956 27.8228 6.03196 -41.8489 TIMING: 43414500 CPU: 8019.91, 0.00850038/step Wall: 8019.91, 0.00850038/step, 15.5498 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43414500 1854.1008 10460.9568 6868.4633 82.4999 -67940.6695 -454.5039 0.0000 0.0000 22113.3085 -27015.8442 312.5426 -49129.1527 -26848.1597 310.4326 -108.6467 -101.5237 311387.2768 -23.7963 -22.6199 PRESSURE: 43415000 310.455 -26.1289 259.292 -26.1289 -215.15 -261.344 259.292 -261.344 -671.711 GPRESSURE: 43415000 182.788 -97.3852 277.826 64.6206 -94.8654 -259.977 428.317 -393.394 -660.468 PRESSAVG: 43415000 47.0395 21.5873 -4.60337 21.5873 -17.3779 -30.8199 -4.60337 -30.8199 24.1035 GPRESSAVG: 43415000 47.5911 21.5539 -6.70455 19.5286 -17.1592 -29.9056 -4.69156 -31.475 24.7799 TIMING: 43415000 CPU: 8024.17, 0.0085029/step Wall: 8024.17, 0.0085029/step, 15.5532 hours remaining, 3850.585938 MB of memory 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 1898.8778 10410.8380 6855.2965 73.0996 -67775.1227 -507.4195 0.0000 0.0000 21924.9437 -27119.4865 309.8803 -49044.4302 -26952.9384 311.8554 -192.1356 -190.8487 311119.3727 17.9217 18.4039 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43415000 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: 43415500 113.409 -92.8848 -71.6864 -92.8848 -107.49 440.013 -71.6864 440.013 -424.09 GPRESSURE: 43415500 46.1816 -246.681 37.137 -145.169 45.7743 459.308 -73.2171 561.219 -363.917 PRESSAVG: 43415500 27.1693 -13.857 60.9678 -13.857 23.5573 -11.0852 60.9678 -11.0852 -15.7732 GPRESSAVG: 43415500 27.1325 -14.4746 63.3975 -13.8836 24.9606 -13.238 63.9073 -10.2284 -14.3102 TIMING: 43415500 CPU: 8028.5, 0.00867214/step Wall: 8028.5, 0.00867214/step, 15.8616 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43415500 1881.5194 10429.0497 6860.4756 98.6286 -67770.2995 -619.9437 0.0000 0.0000 21862.2864 -27258.2835 308.9947 -49120.5699 -27085.8403 311.0153 -139.3902 -90.6536 312244.9790 11.6511 12.5943 LDB: ============= START OF LOAD BALANCING ============== 8033.86 LDB: ============== END OF LOAD BALANCING =============== 8033.86 LDB: =============== DONE WITH MIGRATION ================ 8033.86 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8034.2 LDB: Largest compute 98 load 0.041335 is 13.7% of average load 0.302383 LDB: Average compute 0.010270 is 3.4% of average load 0.302383 LDB: TIME 8034.21 LOAD: AVG 0.302383 MAX 0.327173 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8034.21 LOAD: AVG 0.302383 MAX 0.327173 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8034.21 LOAD: AVG 0.302383 MAX 0.319013 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8034.22 LDB: =============== DONE WITH MIGRATION ================ 8034.22 Info: useSync: 1 useProxySync: 0 PRESSURE: 43416000 -731.344 425.181 194.213 425.181 270.829 -291.23 194.213 -291.23 -167.766 GPRESSURE: 43416000 -515.017 298.617 223.396 248.703 109.155 -234.815 57.9497 -129.819 -144.306 PRESSAVG: 43416000 22.2162 46.2951 -3.59219 46.2951 -49.2808 -9.35338 -3.59219 -9.35338 11.43 GPRESSAVG: 43416000 21.7226 46.1545 -2.68546 44.6871 -51.367 -8.32873 -4.50981 -8.83908 12.7774 TIMING: 43416000 CPU: 8032.76, 0.00850879/step Wall: 8032.76, 0.00850879/step, 15.5616 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43416000 1866.2372 10356.8935 6860.1977 82.5367 -67879.3351 -556.1549 0.0000 0.0000 22013.1638 -27256.4611 311.1272 -49269.6249 -27095.2439 310.0973 -209.4269 -183.3893 310349.7030 -5.2115 -5.6223 PRESSURE: 43416500 188.772 110.695 -8.26358 110.695 209.443 209.796 -8.26358 209.796 648.075 GPRESSURE: 43416500 238.234 19.1758 42.353 47.134 181.554 199.069 154.102 212.236 618.932 PRESSAVG: 43416500 30.5219 -26.4456 41.8504 -26.4456 8.2469 7.5204 41.8504 7.5204 30.6514 GPRESSAVG: 43416500 30.4307 -25.1351 42.5727 -27.8326 7.64838 8.95336 43.7118 7.4089 28.9373 TIMING: 43416500 CPU: 8036.99, 0.00846014/step Wall: 8036.99, 0.00846014/step, 15.4715 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43416500 1844.2417 10288.8033 6854.1238 82.0281 -67818.1289 -460.6921 0.0000 0.0000 22174.3871 -27035.2370 313.4059 -49209.6241 -26857.1251 312.2738 348.7636 346.2401 311429.0195 23.1401 22.3388 PRESSURE: 43417000 65.6423 272.443 106.546 272.443 444.64 366.441 106.546 366.441 451.723 GPRESSURE: 43417000 166.475 118.675 34.0876 438.911 459.188 300.695 -50.5873 283.366 393.673 PRESSAVG: 43417000 -59.253 -6.84225 -81.8047 -6.84225 10.3325 39.9406 -81.8047 39.9406 -4.32413 GPRESSAVG: 43417000 -56.8914 -8.77916 -79.6541 -7.28124 10.3514 39.2617 -85.1474 42.6072 -2.98677 TIMING: 43417000 CPU: 8041.23, 0.00849404/step Wall: 8041.23, 0.00849404/step, 15.5323 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43417000 1841.4115 10403.5265 6815.7310 73.8756 -67767.9943 -464.0430 0.0000 0.0000 21905.9965 -27191.4961 309.6125 -49097.4926 -27014.0278 311.5956 320.6685 339.7785 311159.5366 -17.7482 -16.5089 PRESSURE: 43417500 50.1884 167.385 69.7407 167.385 163.638 -108.859 69.7407 -108.859 390.235 GPRESSURE: 43417500 66.3679 158.646 -20.5878 294.199 201.895 -17.2349 95.8078 -101.801 497.905 PRESSAVG: 43417500 17.352 -82.7478 89.0982 -82.7478 7.39764 -13.1576 89.0982 -13.1576 27.7775 GPRESSAVG: 43417500 17.0743 -80.2915 90.8783 -87.3591 7.32885 -11.4133 90.2582 -14.2172 26.999 TIMING: 43417500 CPU: 8045.51, 0.00854835/step Wall: 8045.51, 0.00854835/step, 15.6304 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43417500 1815.8565 10201.0346 6792.8710 87.9272 -67982.7107 -398.1497 0.0000 0.0000 22140.0867 -27343.0844 312.9211 -49483.1710 -27165.0131 311.4115 201.3537 255.3892 311149.8219 17.5091 17.1341 LDB: ============= START OF LOAD BALANCING ============== 8047.48 LDB: ============== END OF LOAD BALANCING =============== 8047.48 LDB: =============== DONE WITH MIGRATION ================ 8047.48 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8047.83 LDB: Largest compute 130 load 0.042180 is 14.0% of average load 0.300306 LDB: Average compute 0.010239 is 3.4% of average load 0.300306 LDB: TIME 8047.83 LOAD: AVG 0.300306 MAX 0.332651 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8047.83 LOAD: AVG 0.300306 MAX 0.332651 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8047.84 LOAD: AVG 0.300306 MAX 0.316661 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8047.84 LDB: =============== DONE WITH MIGRATION ================ 8047.84 Info: useSync: 1 useProxySync: 0 PRESSURE: 43418000 45.788 -389.259 199.838 -389.259 284.943 -211.142 199.838 -211.142 26.5926 GPRESSURE: 43418000 218.738 -251.582 357.002 -330.159 168.151 -314.298 149.616 -250.523 -31.2725 PRESSAVG: 43418000 57.8655 -34.0891 -0.271124 -34.0891 -14.5609 7.66102 -0.271124 7.66102 25.5925 GPRESSAVG: 43418000 55.6075 -36.6331 -3.1623 -33.9271 -13.4754 6.80596 -2.18397 7.74298 23.9538 TIMING: 43418000 CPU: 8049.76, 0.00850372/step Wall: 8049.76, 0.00850372/step, 15.5476 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43418000 1916.7672 10432.2955 6912.9264 83.4510 -67757.7680 -663.7558 0.0000 0.0000 22057.3691 -27018.7145 311.7520 -49076.0836 -26845.0293 310.7991 119.1080 118.5388 310279.5857 22.9657 22.0286 PRESSURE: 43418500 79.044 126.996 -75.6075 126.996 502.571 27.2218 -75.6075 27.2218 -160.744 GPRESSURE: 43418500 154.364 201.05 -283.34 123.563 437.419 -1.05998 -46.7727 -169.389 -142.318 PRESSAVG: 43418500 20.6878 -35.431 -14.9998 -35.431 74.4923 -19.5275 -14.9998 -19.5275 -0.637922 GPRESSAVG: 43418500 17.3468 -35.2397 -16.2047 -34.5173 75.49 -20.2487 -13.0266 -20.2881 -0.582751 TIMING: 43418500 CPU: 8054, 0.00847968/step Wall: 8054, 0.00847967/step, 15.5025 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43418500 1847.4117 10385.7167 6789.3013 78.0752 -67752.0021 -696.0992 0.0000 0.0000 21976.5070 -27371.0895 310.6091 -49347.5964 -27200.6006 310.8123 140.2902 149.8215 311228.2516 31.5141 30.7514 PRESSURE: 43419000 -251.09 112.18 -258.785 112.18 -209.242 198.377 -258.785 198.377 14.5835 GPRESSURE: 43419000 -65.4319 89.295 -347.951 206.767 -259.86 119.8 -244.027 147.412 -20.7097 PRESSAVG: 43419000 14.6348 -19.5703 -42.6351 -19.5703 30.4067 10.5637 -42.6351 10.5637 14.9543 GPRESSAVG: 43419000 15.0162 -21.3714 -40.5147 -17.2216 32.7012 11.4027 -43.4219 10.8736 14.5473 TIMING: 43419000 CPU: 8058.26, 0.00851965/step Wall: 8058.26, 0.00851965/step, 15.5744 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43419000 1880.6071 10347.9866 6872.5634 89.0218 -68003.0532 -586.5391 0.0000 0.0000 21854.4445 -27544.9689 308.8839 -49399.4134 -27384.5189 308.7535 -148.5829 -115.3338 310940.2410 19.9986 20.7549 LDB: ============= START OF LOAD BALANCING ============== 8061.08 LDB: ============== END OF LOAD BALANCING =============== 8061.08 LDB: =============== DONE WITH MIGRATION ================ 8061.08 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8061.42 LDB: Largest compute 140 load 0.041897 is 14.0% of average load 0.300241 LDB: Average compute 0.010229 is 3.4% of average load 0.300241 LDB: TIME 8061.42 LOAD: AVG 0.300241 MAX 0.327169 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8061.42 LOAD: AVG 0.300241 MAX 0.327169 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8061.42 LOAD: AVG 0.300241 MAX 0.315763 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8061.43 LDB: =============== DONE WITH MIGRATION ================ 8061.43 Info: useSync: 1 useProxySync: 0 PRESSURE: 43419500 -404.137 -156.265 84.7322 -156.265 49.3665 -164.99 84.7322 -164.99 772.955 GPRESSURE: 43419500 -101.045 -1.16787 150.922 -199.063 78.736 -186.081 155.759 -191.657 518.256 PRESSAVG: 43419500 -71.8571 -14.2778 -0.554998 -14.2778 28.2603 16.8531 -0.554998 16.8531 -11.0063 GPRESSAVG: 43419500 -71.6979 -13.3087 -2.71801 -15.4954 27.4156 17.8524 2.3525 15.5154 -10.6122 TIMING: 43419500 CPU: 8062.53, 0.0085324/step Wall: 8062.53, 0.0085324/step, 15.5965 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43419500 1888.1587 10337.6707 6855.8170 76.8261 -67831.6324 -570.7922 0.0000 0.0000 21919.4287 -27324.5234 309.8024 -49243.9521 -27153.1582 309.8132 139.3949 165.3156 310220.1119 -18.2011 -18.2982 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 678.661 -51.4077 -441.579 -51.4077 -14.817 103.088 -441.579 103.088 564.563 GPRESSURE: 43420000 774.102 -181.261 -453.717 -196.72 71.2523 -36.8125 -517.855 265.238 526.31 PRESSAVG: 43420000 -14.0519 21.4031 111.736 21.4031 49.1356 -7.46174 111.736 -7.46174 20.93 GPRESSAVG: 43420000 -15.5237 23.5984 112.989 20.8623 51.5055 -7.08201 112.261 -8.75142 20.0921 TIMING: 43420000 CPU: 8066.78, 0.00851811/step Wall: 8066.78, 0.00851811/step, 15.5692 hours remaining, 3850.585938 MB of memory 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 1825.2650 10396.8200 6815.1926 98.5446 -68081.7075 -533.8200 0.0000 0.0000 22027.7865 -27451.9189 311.3339 -49479.7054 -27280.5887 310.0208 409.4692 457.2214 309622.5988 18.6713 18.6913 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43420000 PRESSURE: 43420500 238.819 213.432 53.4035 213.432 -342.939 6.30677 53.4035 6.30677 25.6712 GPRESSURE: 43420500 283.594 180.217 15.703 126.296 -393.119 -88.2645 190.244 -64.3651 62.2788 PRESSAVG: 43420500 -18.7638 10.2422 4.32212 10.2422 6.36844 53.1838 4.32212 53.1838 12.9943 GPRESSAVG: 43420500 -17.878 9.98263 2.77686 10.4904 4.35815 52.6639 3.26284 54.609 13.0238 TIMING: 43420500 CPU: 8071.04, 0.00851892/step Wall: 8071.04, 0.00851892/step, 15.5695 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43420500 1820.6734 10360.4207 6775.3259 90.0870 -67944.8258 -584.7781 0.0000 0.0000 21879.6843 -27603.4126 309.2406 -49483.0969 -27434.9574 309.2912 -26.1497 -15.7488 310644.0314 0.1996 -0.1653 LDB: ============= START OF LOAD BALANCING ============== 8074.71 LDB: ============== END OF LOAD BALANCING =============== 8074.71 LDB: =============== DONE WITH MIGRATION ================ 8074.72 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8075.06 LDB: Largest compute 130 load 0.042931 is 14.2% of average load 0.302315 LDB: Average compute 0.010272 is 3.4% of average load 0.302315 LDB: TIME 8075.06 LOAD: AVG 0.302315 MAX 0.324134 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8075.06 LOAD: AVG 0.302315 MAX 0.324134 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8075.06 LOAD: AVG 0.302315 MAX 0.31879 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8075.07 LDB: =============== DONE WITH MIGRATION ================ 8075.07 Info: useSync: 1 useProxySync: 0 PRESSURE: 43421000 -5.91732 -392.373 -208.626 -392.373 155.753 -39.2902 -208.626 -39.2902 25.3819 GPRESSURE: 43421000 -75.918 -352.657 -103.747 -520.197 263.351 -39.9307 -250.822 74.7679 102.792 PRESSAVG: 43421000 19.5248 -15.0317 -69.0845 -15.0317 22.546 -34.3409 -69.0845 -34.3409 15.5252 GPRESSAVG: 43421000 20.3414 -14.4871 -69.9879 -15.8082 20.6647 -33.9274 -70.0204 -33.8788 15.5908 TIMING: 43421000 CPU: 8075.31, 0.00853007/step Wall: 8075.31, 0.00853007/step, 15.5887 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43421000 1810.4960 10266.6086 6787.3040 79.7376 -67665.8172 -672.9292 0.0000 0.0000 22081.9206 -27312.6798 312.0990 -49394.6003 -27138.6450 309.5953 58.4059 96.7416 310391.6569 19.1987 18.8656 PRESSURE: 43421500 -313.35 269.399 -296.877 269.399 -779.116 -428.862 -296.877 -428.862 98.0749 GPRESSURE: 43421500 -247.855 263.936 -157.755 333.37 -674.033 -351.964 -349.325 -317.227 15.975 PRESSAVG: 43421500 3.0508 -1.18659 -44.6178 -1.18659 -56.9164 -30.8602 -44.6178 -30.8602 -47.9092 GPRESSAVG: 43421500 3.73768 -2.82205 -41.2702 -1.31337 -58.3792 -28.8311 -45.1827 -33.1834 -48.3754 TIMING: 43421500 CPU: 8079.56, 0.00850613/step Wall: 8079.56, 0.00850613/step, 15.5438 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43421500 1850.6841 10243.7285 6813.6537 77.5594 -67676.6011 -687.6449 0.0000 0.0000 21939.8538 -27438.7665 310.0910 -49378.6204 -27267.7854 310.3446 -331.4638 -301.9709 311305.4019 -33.9249 -34.3390 PRESSURE: 43422000 556.524 -264.176 190.664 -264.176 -428.57 -154.583 190.664 -154.583 266.298 GPRESSURE: 43422000 405.86 -300.867 248.147 -153.529 -259.193 -94.8666 169.052 -202.723 331.595 PRESSAVG: 43422000 5.03998 50.3409 -23.0945 50.3409 4.10531 -29.7432 -23.0945 -29.7432 -13.9911 GPRESSAVG: 43422000 3.83799 51.0905 -23.8306 48.9609 2.32508 -30.2032 -22.8552 -29.956 -13.1741 TIMING: 43422000 CPU: 8083.84, 0.0085643/step Wall: 8083.84, 0.0085643/step, 15.6489 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43422000 1894.5766 10371.5247 6844.5493 83.2700 -67538.6287 -635.9151 0.0000 0.0000 21795.7122 -27184.9110 308.0538 -48980.6232 -27018.5736 310.4662 131.4171 159.4206 310824.7118 -1.6153 -2.3370 LDB: ============= START OF LOAD BALANCING ============== 8088.35 LDB: ============== END OF LOAD BALANCING =============== 8088.35 LDB: =============== DONE WITH MIGRATION ================ 8088.35 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8088.69 LDB: Largest compute 1194 load 0.043381 is 14.4% of average load 0.300406 LDB: Average compute 0.010262 is 3.4% of average load 0.300406 LDB: TIME 8088.69 LOAD: AVG 0.300406 MAX 0.332197 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8088.69 LOAD: AVG 0.300406 MAX 0.332197 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8088.7 LOAD: AVG 0.300406 MAX 0.316513 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8088.7 LDB: =============== DONE WITH MIGRATION ================ 8088.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43422500 -1019.04 299.131 -52.8045 299.131 -541.819 454.301 -52.8045 454.301 -272.929 GPRESSURE: 43422500 -912.666 144.285 -44.0793 324.019 -632.108 245.555 20.9742 250.023 -255.064 PRESSAVG: 43422500 8.52427 -34.5859 -51.102 -34.5859 -80.4956 -18.9454 -51.102 -18.9454 19.1293 GPRESSAVG: 43422500 6.92472 -33.7299 -53.7752 -32.274 -79.7628 -18.0161 -50.5485 -18.7571 20.0528 TIMING: 43422500 CPU: 8088.09, 0.00848959/step Wall: 8088.09, 0.00848959/step, 15.5112 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43422500 1891.9231 10401.5103 6873.6662 77.4376 -67626.4390 -689.4102 0.0000 0.0000 22081.6375 -26989.6743 312.0950 -49071.3118 -26826.2584 311.8909 -611.2627 -599.9460 311655.5328 -17.6140 -17.5951 PRESSURE: 43423000 -152.797 141.161 296.3 141.161 415.68 184.469 296.3 184.469 26.7268 GPRESSURE: 43423000 43.4817 30.0584 277.62 143.735 347.485 170.297 204.311 244.656 -37.7276 PRESSAVG: 43423000 3.94515 -27.7276 -7.9721 -27.7276 30.2503 47.3473 -7.9721 47.3473 6.38451 GPRESSAVG: 43423000 4.02522 -26.7328 -8.31854 -27.5649 30.4426 47.9771 -6.83141 46.1401 5.75259 TIMING: 43423000 CPU: 8092.38, 0.00857229/step Wall: 8092.38, 0.00857229/step, 15.6611 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43423000 1926.0733 10404.0131 6907.7080 95.1880 -67706.2704 -519.0301 0.0000 0.0000 21696.8780 -27195.4401 306.6569 -48892.3181 -27028.6943 310.9149 96.5365 117.7465 311569.4267 13.5266 13.4068 PRESSURE: 43423500 -16.1984 -34.6649 -78.7482 -34.6649 -85.984 -104.716 -78.7482 -104.716 -100.218 GPRESSURE: 43423500 60.4087 -33.3868 -88.955 68.5165 -80.3514 -15.7891 -218.394 -208.25 -196.234 PRESSAVG: 43423500 -3.30585 -0.744014 -92.5961 -0.744014 69.8392 57.3149 -92.5961 57.3149 -27.8756 GPRESSAVG: 43423500 -5.61211 -0.58856 -91.8191 0.882858 70.0859 57.4109 -94.223 57.0704 -28.6311 TIMING: 43423500 CPU: 8096.62, 0.00849784/step Wall: 8096.62, 0.00849784/step, 15.5239 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43423500 1895.3080 10256.0330 6809.6195 79.6880 -67451.8385 -771.9739 0.0000 0.0000 21807.7692 -27375.3949 308.2242 -49183.1640 -27199.2430 310.7116 -67.4668 -72.0588 311268.4090 12.8859 11.9476 LDB: ============= START OF LOAD BALANCING ============== 8101.99 LDB: ============== END OF LOAD BALANCING =============== 8101.99 LDB: =============== DONE WITH MIGRATION ================ 8101.99 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8102.33 LDB: Largest compute 3258 load 0.043160 is 14.4% of average load 0.300609 LDB: Average compute 0.010255 is 3.4% of average load 0.300609 LDB: TIME 8102.33 LOAD: AVG 0.300609 MAX 0.326755 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8102.33 LOAD: AVG 0.300609 MAX 0.326755 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8102.34 LOAD: AVG 0.300609 MAX 0.316947 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8102.34 LDB: =============== DONE WITH MIGRATION ================ 8102.34 Info: useSync: 1 useProxySync: 0 PRESSURE: 43424000 557.714 60.5721 -62.9667 60.5721 453.708 138.674 -62.9667 138.674 199.402 GPRESSURE: 43424000 705.318 143.77 -238.002 -17.0687 359.28 233.447 18.309 15.7909 294.26 PRESSAVG: 43424000 -89.3288 12.4375 19.5579 12.4375 22.3659 10.842 19.5579 10.842 -23.116 GPRESSAVG: 43424000 -89.0414 13.1602 17.8543 8.55416 20.5117 12.4332 19.6909 10.9658 -22.8024 TIMING: 43424000 CPU: 8100.88, 0.00851289/step Wall: 8100.88, 0.00851289/step, 15.5502 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43424000 1891.1015 10366.8502 6840.5911 87.1205 -67747.4793 -552.5539 0.0000 0.0000 22031.3948 -27082.9750 311.3849 -49114.3698 -26917.1294 310.1506 403.6080 452.9524 310997.4433 -30.0263 -30.4440 PRESSURE: 43424500 -404.162 185.618 112.321 185.618 -198.118 -359.037 112.321 -359.037 -496.597 GPRESSURE: 43424500 -244.199 291.598 81.887 217.93 -404.438 -192.794 89.191 -431.462 -435.408 PRESSAVG: 43424500 68.4472 -13.4571 11.894 -13.4571 1.76939 4.60955 11.894 4.60955 33.15 GPRESSAVG: 43424500 67.7638 -13.5226 13.6679 -11.6071 1.94545 2.23145 13.192 5.22898 30.8116 TIMING: 43424500 CPU: 8105.15, 0.00854547/step Wall: 8105.15, 0.00854547/step, 15.6085 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43424500 1910.3892 10337.0343 6798.1272 82.8407 -67624.1759 -701.4363 0.0000 0.0000 22088.6642 -27108.5565 312.1943 -49197.2207 -26938.4850 310.9881 -366.2922 -361.3487 311327.4502 34.4555 33.5070 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 -551.492 55.1628 -279.91 55.1628 -744.734 283.611 -279.91 283.611 -556.523 GPRESSURE: 43425000 -654.127 112.467 -262.828 -0.211103 -722.398 161.896 -232.282 319.435 -406.04 PRESSAVG: 43425000 -9.19011 -10.5599 4.71416 -10.5599 -38.2227 -21.5239 4.71416 -21.5239 0.102944 GPRESSAVG: 43425000 -10.7926 -11.256 4.4094 -9.6927 -39.1228 -21.7185 4.97369 -23.1524 -1.8143 TIMING: 43425000 CPU: 8109.57, 0.00884237/step Wall: 8109.57, 0.00884237/step, 16.1496 hours remaining, 3850.585938 MB of memory 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 1881.8300 10338.9674 6831.9171 89.2861 -67579.8496 -697.8206 0.0000 0.0000 22077.1693 -27058.5002 312.0318 -49135.6695 -26888.3360 311.7610 -617.5831 -594.1881 312033.9147 -15.7699 -17.2432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43425000 PRESSURE: 43425500 78.5036 -206.727 -95.9982 -206.727 386.5 -164.743 -95.9982 -164.743 220.374 GPRESSURE: 43425500 163.863 -275.518 -230.044 -113.515 326.592 -115.573 107.997 -109.91 189.945 PRESSAVG: 43425500 -1.63953 33.4045 -7.75546 33.4045 -21.7028 32.2925 -7.75546 32.2925 -9.03245 GPRESSAVG: 43425500 -1.09188 33.296 -7.06592 32.2916 -21.5816 32.2231 -7.19869 31.5133 -9.23195 TIMING: 43425500 CPU: 8113.85, 0.00855835/step Wall: 8113.85, 0.00855835/step, 15.6297 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43425500 1887.4473 10279.3270 6810.9880 91.5162 -67687.9354 -477.2452 0.0000 0.0000 21878.5874 -27217.3147 309.2251 -49095.9021 -27057.0147 309.9937 228.4592 226.8002 312340.2911 -10.7916 -10.6351 LDB: ============= START OF LOAD BALANCING ============== 8115.83 LDB: ============== END OF LOAD BALANCING =============== 8115.83 LDB: =============== DONE WITH MIGRATION ================ 8115.83 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8116.17 LDB: Largest compute 1532 load 0.042501 is 14.2% of average load 0.300075 LDB: Average compute 0.010207 is 3.4% of average load 0.300075 LDB: TIME 8116.17 LOAD: AVG 0.300075 MAX 0.322985 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8116.17 LOAD: AVG 0.300075 MAX 0.322985 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8116.17 LOAD: AVG 0.300075 MAX 0.316513 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8116.18 LDB: =============== DONE WITH MIGRATION ================ 8116.18 Info: useSync: 1 useProxySync: 0 PRESSURE: 43426000 -6.47718 21.1281 -5.91478 21.1281 207.132 -153.44 -5.91478 -153.44 641.012 GPRESSURE: 43426000 167.171 -64.4611 -21.9502 244.374 119.454 -244.512 38.0245 35.7486 611.77 PRESSAVG: 43426000 50.0842 21.6351 30.7197 21.6351 19.1132 44.5119 30.7197 44.5119 17.6835 GPRESSAVG: 43426000 49.2995 20.6374 31.2685 23.2035 19.4266 45.8583 32.2699 45.1467 17.6382 TIMING: 43426000 CPU: 8118.12, 0.00852492/step Wall: 8118.12, 0.00852492/step, 15.5675 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43426000 1855.4522 10184.1370 6849.8777 95.7859 -68119.3374 -428.9182 0.0000 0.0000 21983.7157 -27579.2872 310.7110 -49563.0029 -27402.4224 309.8867 280.5557 299.4651 310997.0175 28.9603 28.7881 PRESSURE: 43426500 150.468 106.499 -502.355 106.499 -2.04861 -319.837 -502.355 -319.837 -73.1227 GPRESSURE: 43426500 245.17 70.8241 -602.181 137.798 -22.6451 -293.617 -470.016 -501.11 -115.447 PRESSAVG: 43426500 -22.6838 70.6025 -3.95055 70.6025 13.782 80.7052 -3.95055 80.7052 -29.57 GPRESSAVG: 43426500 -22.0527 72.3725 -3.39134 68.8961 11.6644 79.6889 -2.68285 77.7269 -29.4386 TIMING: 43426500 CPU: 8122.4, 0.00857254/step Wall: 8122.4, 0.00857254/step, 15.6532 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43426500 1816.7554 10416.4202 6779.4317 83.9298 -68075.7504 -450.1368 0.0000 0.0000 21980.0220 -27449.3280 310.6588 -49429.3500 -27281.2403 308.3964 25.0988 35.6927 311015.4035 -12.8239 -13.2756 PRESSURE: 43427000 -70.2648 353.452 -217.44 353.452 475.842 -540.404 -217.44 -540.404 -171.96 GPRESSURE: 43427000 -122.399 268.846 -291.847 322.003 485.958 -316.099 -396.097 -436.533 -151.461 PRESSAVG: 43427000 75.461 52.8296 -49.7715 52.8296 2.8661 56.0087 -49.7715 56.0087 -12.1812 GPRESSAVG: 43427000 73.5866 52.8457 -49.4323 50.8761 2.44226 54.405 -50.7978 57.4868 -11.7056 TIMING: 43427000 CPU: 8126.71, 0.00861903/step Wall: 8126.71, 0.00861903/step, 15.7369 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43427000 1775.3923 10375.9463 6921.7160 89.7779 -68026.0280 -589.5891 0.0000 0.0000 21983.9689 -27468.8157 310.7146 -49452.7846 -27293.8509 309.0212 77.8725 70.6993 310268.9367 22.0486 21.4411 LDB: ============= START OF LOAD BALANCING ============== 8129.55 LDB: ============== END OF LOAD BALANCING =============== 8129.55 LDB: =============== DONE WITH MIGRATION ================ 8129.55 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8129.9 LDB: Largest compute 3033 load 0.042204 is 14.0% of average load 0.300692 LDB: Average compute 0.010262 is 3.4% of average load 0.300692 LDB: TIME 8129.91 LOAD: AVG 0.300692 MAX 0.33773 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8129.91 LOAD: AVG 0.300692 MAX 0.33773 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8129.91 LOAD: AVG 0.300692 MAX 0.316855 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8129.92 LDB: =============== DONE WITH MIGRATION ================ 8129.92 Info: useSync: 1 useProxySync: 0 PRESSURE: 43427500 61.742 -124.104 -224.904 -124.104 -642.135 -462.853 -224.904 -462.853 -391.248 GPRESSURE: 43427500 131.394 -245.313 -131.076 -137.096 -551.458 -354.943 -10.8342 -625.991 -458.587 PRESSAVG: 43427500 -17.5968 -1.56347 -54.4565 -1.56347 -10.845 5.49955 -54.4565 5.49955 -15.4718 GPRESSAVG: 43427500 -18.2563 -2.61611 -53.2101 0.662355 -11.2201 4.66805 -54.9988 5.54675 -15.8085 TIMING: 43427500 CPU: 8131.01, 0.00858877/step Wall: 8131.01, 0.00858877/step, 15.6805 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43427500 1882.7593 10270.0041 6840.5437 74.3994 -67699.9469 -590.6072 0.0000 0.0000 21724.3334 -27498.5141 307.0449 -49222.8475 -27324.8752 309.7031 -323.8806 -292.8835 310546.4641 -14.6378 -15.0950 PRESSURE: 43428000 268.973 -70.5513 -177.939 -70.5513 -24.3707 156.582 -177.939 156.582 597.003 GPRESSURE: 43428000 284.501 -11.6405 -227.557 98.7315 36.3976 269.989 -298.069 -105.487 527.46 PRESSAVG: 43428000 -40.6935 43.661 28.9671 43.661 36.3771 -3.14385 28.9671 -3.14385 24.136 GPRESSAVG: 43428000 -40.2351 42.2729 27.226 43.7034 34.3459 -1.94325 27.331 -5.7696 24.8087 TIMING: 43428000 CPU: 8135.28, 0.00854941/step Wall: 8135.28, 0.00854941/step, 15.6074 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43428000 1869.3196 10205.9920 6859.0685 85.2974 -67819.7436 -563.9929 0.0000 0.0000 22038.0096 -27326.0495 311.4783 -49364.0591 -27155.3529 309.9604 280.5350 282.7864 310967.7656 6.6066 6.3065 PRESSURE: 43428500 21.1498 -232.6 66.6835 -232.6 253.398 -357.255 66.6835 -357.255 1077.93 GPRESSURE: 43428500 -57.3313 -58.0963 -244.543 -361.04 328.881 -318.319 108.728 -139.863 1092.48 PRESSAVG: 43428500 -0.137546 -8.03813 -5.67645 -8.03813 -33.4828 9.23699 -5.67645 9.23699 6.77057 GPRESSAVG: 43428500 -0.530034 -5.99939 -5.10542 -8.01039 -32.4322 9.80775 -6.96418 8.7094 6.97752 TIMING: 43428500 CPU: 8139.51, 0.0084594/step Wall: 8139.51, 0.0084594/step, 15.4419 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43428500 1864.9811 10276.5337 6845.6932 88.0122 -67881.3258 -496.6803 0.0000 0.0000 21943.8162 -27358.9697 310.1470 -49302.7859 -27195.8955 310.1293 450.8267 454.6769 312108.7263 -8.9499 -8.6616 LDB: ============= START OF LOAD BALANCING ============== 8143.18 LDB: ============== END OF LOAD BALANCING =============== 8143.18 LDB: =============== DONE WITH MIGRATION ================ 8143.18 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8143.51 LDB: Largest compute 1282 load 0.039333 is 13.1% of average load 0.300371 LDB: Average compute 0.010264 is 3.4% of average load 0.300371 LDB: TIME 8143.52 LOAD: AVG 0.300371 MAX 0.321845 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8143.52 LOAD: AVG 0.300371 MAX 0.321845 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8143.52 LOAD: AVG 0.300371 MAX 0.316787 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8143.52 LDB: =============== DONE WITH MIGRATION ================ 8143.53 Info: useSync: 1 useProxySync: 0 PRESSURE: 43429000 160.377 412.695 -297.3 412.695 -370.259 -24.2017 -297.3 -24.2017 32.5577 GPRESSURE: 43429000 154.615 290.287 -217.668 331.667 -258.245 -142.662 -306.612 7.72383 -52.0483 PRESSAVG: 43429000 10.4754 -25.6556 -9.51353 -25.6556 -16.5311 31.0902 -9.51353 31.0902 10.3948 GPRESSAVG: 43429000 11.216 -25.4386 -8.91932 -25.9103 -15.0637 31.835 -9.40718 29.85 11.8193 TIMING: 43429000 CPU: 8143.75, 0.0084852/step Wall: 8143.75, 0.0084852/step, 15.4879 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43429000 1896.5322 10376.4280 6907.4605 94.3393 -67961.3434 -612.5720 0.0000 0.0000 21894.4167 -27404.7387 309.4489 -49299.1553 -27227.1788 309.0026 -59.1080 -51.8929 309919.2982 1.4464 2.6572 PRESSURE: 43429500 -125.928 -198.395 101.327 -198.395 -130.838 579.407 101.327 579.407 -421.244 GPRESSURE: 43429500 -77.9894 -99.2684 -71.6143 -214.569 -43.2961 520.061 -105.403 549.086 -445.345 PRESSAVG: 43429500 38.9798 74.6982 -18.6287 74.6982 8.33342 -67.6353 -18.6287 -67.6353 -10.7906 GPRESSAVG: 43429500 37.7624 75.9609 -18.5177 74.231 8.8297 -68.6023 -17.4519 -68.247 -8.7461 TIMING: 43429500 CPU: 8148.02, 0.00853458/step Wall: 8148.02, 0.00853458/step, 15.5768 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43429500 1949.2697 10217.6307 6834.8570 78.9766 -68132.9651 -458.8882 0.0000 0.0000 21957.1138 -27554.0054 310.3350 -49511.1192 -27376.1370 309.3927 -226.0036 -188.8769 311154.8384 12.1742 12.6153 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 56.3254 -115.747 -209.976 -115.747 224.457 223.113 -209.976 223.113 776.931 GPRESSURE: 43430000 157.051 65.124 -80.6167 -261.37 209.55 165.189 -531.991 360.664 694.834 PRESSAVG: 43430000 28.4615 -6.78123 -56.7456 -6.78123 7.58849 -31.9298 -56.7456 -31.9298 12.8559 GPRESSAVG: 43430000 27.8341 -5.15921 -56.0041 -5.87232 7.35163 -33.2395 -59.5019 -31.5302 13.1751 TIMING: 43430000 CPU: 8152.3, 0.00855893/step Wall: 8152.3, 0.00855893/step, 15.6201 hours remaining, 3850.585938 MB of memory 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 1894.9358 10285.7188 6893.9222 82.5692 -68291.8716 -278.6106 0.0000 0.0000 21868.1663 -27545.1699 309.0778 -49413.3362 -27371.2179 308.2275 352.5712 353.8115 311440.4518 16.3020 16.1203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43430000 LDB: ============= START OF LOAD BALANCING ============== 8156.84 LDB: ============== END OF LOAD BALANCING =============== 8156.84 LDB: =============== DONE WITH MIGRATION ================ 8156.84 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8157.19 LDB: Largest compute 3192 load 0.041247 is 13.7% of average load 0.301878 LDB: Average compute 0.010261 is 3.4% of average load 0.301878 LDB: TIME 8157.19 LOAD: AVG 0.301878 MAX 0.328007 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8157.19 LOAD: AVG 0.301878 MAX 0.328007 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8157.19 LOAD: AVG 0.301878 MAX 0.318345 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8157.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8157.2 PRESSURE: 43430500 362.629 17.0085 -67.5111 17.0085 -114.37 -79.1344 -67.5111 -79.1344 745.662 GPRESSURE: 43430500 302.86 74.9602 -97.545 -77.1922 -55.8285 -23.7568 -70.144 -114.006 739.553 PRESSAVG: 43430500 35.6676 25.6988 26.2105 25.6988 -29.8445 15.5827 26.2105 15.5827 5.6334 GPRESSAVG: 43430500 34.1309 24.8803 28.0579 26.5873 -29.0542 14.1745 23.7973 16.5918 4.68337 TIMING: 43430500 CPU: 8156.59, 0.00857307/step Wall: 8156.59, 0.00857307/step, 15.6447 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43430500 1806.5387 10185.9558 6880.8066 96.7506 -68143.5359 -419.6407 0.0000 0.0000 21977.7740 -27615.3508 310.6270 -49593.1248 -27440.0714 308.3970 331.3070 328.8617 310395.2470 3.8188 3.2533 PRESSURE: 43431000 -210.129 -178.503 -514.137 -178.503 -367.336 29.1232 -514.137 29.1232 229.621 GPRESSURE: 43431000 -178.225 -265.446 -434.157 -19.9727 -264.633 82.8178 -258.021 50.3956 196.516 PRESSAVG: 43431000 67.2649 18.6198 -22.1459 18.6198 -69.8005 -18.0495 -22.1459 -18.0495 28.691 GPRESSAVG: 43431000 66.6711 18.7289 -23.0061 15.9297 -71.3564 -19.9621 -21.2496 -17.639 27.3852 TIMING: 43431000 CPU: 8160.83, 0.00849425/step Wall: 8160.83, 0.00849425/step, 15.4996 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43431000 1893.5813 10364.1763 6797.7760 87.3254 -67979.4817 -666.4558 0.0000 0.0000 21891.4080 -27611.6705 309.4063 -49503.0786 -27439.9790 308.6275 -115.9479 -82.1143 311543.0241 8.7185 7.5666 PRESSURE: 43431500 261.449 51.9836 -525.204 51.9836 183.281 -315.239 -525.204 -315.239 -38.2685 GPRESSURE: 43431500 340.603 94.3287 -340.854 4.97842 230.305 -396.256 -517.22 -185.606 -67.6697 PRESSAVG: 43431500 81.7693 -31.3184 -14.9773 -31.3184 -18.9897 20.3697 -14.9773 20.3697 -3.59046 GPRESSAVG: 43431500 78.2198 -30.9988 -15.7825 -31.6862 -17.2999 21 -14.779 18.343 -2.44771 TIMING: 43431500 CPU: 8165.1, 0.00852284/step Wall: 8165.1, 0.00852284/step, 15.5506 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43431500 1855.5153 10325.9290 6865.5917 81.5287 -68042.7147 -615.4713 0.0000 0.0000 22039.4081 -27490.2132 311.4981 -49529.6214 -27313.9503 309.3844 135.4873 167.7462 309773.0704 19.7297 19.4907 LDB: ============= START OF LOAD BALANCING ============== 8170.46 LDB: ============== END OF LOAD BALANCING =============== 8170.46 LDB: =============== DONE WITH MIGRATION ================ 8170.46 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8170.8 LDB: Largest compute 3258 load 0.040222 is 13.4% of average load 0.300630 LDB: Average compute 0.010260 is 3.4% of average load 0.300630 LDB: TIME 8170.8 LOAD: AVG 0.30063 MAX 0.325386 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8170.81 LOAD: AVG 0.30063 MAX 0.325386 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8170.81 LOAD: AVG 0.30063 MAX 0.317044 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8170.81 LDB: =============== DONE WITH MIGRATION ================ 8170.81 Info: useSync: 1 useProxySync: 0 PRESSURE: 43432000 -108.902 -162.436 238.317 -162.436 -233.767 321.981 238.317 321.981 -243.283 GPRESSURE: 43432000 -160.951 -158.14 206.536 -220.982 -134.352 244.45 309.096 142.551 -261.261 PRESSAVG: 43432000 12.1739 -7.1274 24.8248 -7.1274 67.5174 -24.4789 24.8248 -24.4789 -8.50797 GPRESSAVG: 43432000 10.6019 -7.50196 26.5552 -7.93687 65.7045 -25.6963 22.8986 -27.6603 -10.0996 TIMING: 43432000 CPU: 8169.36, 0.00852017/step Wall: 8169.36, 0.00852017/step, 15.5446 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43432000 1877.6122 10350.7389 6814.1063 80.5278 -67899.8800 -578.1525 0.0000 0.0000 21817.5446 -27537.5026 308.3624 -49355.0472 -27375.0977 310.0368 -195.3174 -185.5212 311113.0002 23.7278 22.0690 PRESSURE: 43432500 621.594 136.973 46.3218 136.973 227.423 -292.239 46.3218 -292.239 251.98 GPRESSURE: 43432500 742.321 114.636 41.4187 177.589 169.871 -226.354 138.652 -87.2534 231.502 PRESSAVG: 43432500 -18.4092 -38.848 -17.6161 -38.848 -21.204 -33.0607 -17.6161 -33.0607 10.6606 GPRESSAVG: 43432500 -18.5182 -41.8807 -17.6188 -37.7467 -22.0873 -32.1663 -17.7955 -32.3649 11.4126 TIMING: 43432500 CPU: 8173.6, 0.00848307/step Wall: 8173.6, 0.00848307/step, 15.4757 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43432500 1857.6640 10275.4685 6805.3741 69.4534 -67746.3478 -606.4724 0.0000 0.0000 21916.4822 -27428.3780 309.7607 -49344.8602 -27250.4472 309.7349 366.9987 381.2315 309456.3417 -9.6509 -9.7310 PRESSURE: 43433000 27.8431 -136.892 221.517 -136.892 -593.962 -350.671 221.517 -350.671 396.305 GPRESSURE: 43433000 -22.4215 -315.424 347.481 -5.20627 -501.401 -350.079 207.47 -241.032 496.022 PRESSAVG: 43433000 61.4766 -90.9532 13.9655 -90.9532 -38.5378 -21.9741 13.9655 -21.9741 23.7593 GPRESSAVG: 43433000 59.8914 -91.1282 15.4726 -90.2142 -37.5053 -22.6868 14.9329 -22.9028 23.5014 TIMING: 43433000 CPU: 8177.85, 0.00849712/step Wall: 8177.85, 0.00849712/step, 15.5002 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43433000 1882.3759 10392.3267 6869.0694 79.3754 -67814.0916 -653.2737 0.0000 0.0000 21944.2477 -27299.9701 310.1531 -49244.2178 -27128.5410 310.5864 -56.6044 -9.2667 310520.9411 15.5660 15.2958 PRESSURE: 43433500 -9.94719 -152.31 -23.2777 -152.31 -289.713 77.5265 -23.2777 77.5265 18.9584 GPRESSURE: 43433500 -54.4013 84.883 117.472 -178.216 -224.196 -137.463 70.9599 204.897 2.48311 PRESSAVG: 43433500 74.7882 -17.0579 14.7174 -17.0579 -35.7672 3.7826 14.7174 3.7826 -11.9726 GPRESSAVG: 43433500 76.395 -15.1445 13.0058 -17.5144 -36.8664 5.02104 17.0127 4.12881 -11.6589 TIMING: 43433500 CPU: 8182.09, 0.00848319/step Wall: 8182.09, 0.00848319/step, 15.4736 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43433500 1840.1731 10454.7675 6950.6466 77.9344 -67806.1322 -649.0659 0.0000 0.0000 21852.3262 -27279.3505 308.8540 -49131.6766 -27113.5464 310.5423 -93.5672 -92.0381 310816.8333 9.0161 9.2899 LDB: ============= START OF LOAD BALANCING ============== 8184.06 LDB: ============== END OF LOAD BALANCING =============== 8184.06 LDB: =============== DONE WITH MIGRATION ================ 8184.06 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8184.4 LDB: Largest compute 89 load 0.041990 is 14.0% of average load 0.300193 LDB: Average compute 0.010270 is 3.4% of average load 0.300193 LDB: TIME 8184.4 LOAD: AVG 0.300193 MAX 0.324092 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8184.4 LOAD: AVG 0.300193 MAX 0.324092 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8184.41 LOAD: AVG 0.300193 MAX 0.316672 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8184.41 LDB: =============== DONE WITH MIGRATION ================ 8184.41 Info: useSync: 1 useProxySync: 0 PRESSURE: 43434000 -635.169 311.62 -384.506 311.62 -64.3168 200.969 -384.506 200.969 -38.7616 GPRESSURE: 43434000 -729.172 159.66 -430.582 174.222 133.404 212.463 -280.86 66.2935 7.31626 PRESSAVG: 43434000 83.395 -3.9858 40.2095 -3.9858 -45.0865 3.25005 40.2095 3.25005 -10.4796 GPRESSAVG: 43434000 82.4109 -4.83646 41.3025 -4.28518 -45.2368 2.82428 41.4322 2.52038 -11.4837 TIMING: 43434000 CPU: 8186.38, 0.00858535/step Wall: 8186.38, 0.00858535/step, 15.6587 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43434000 1849.0543 10357.0773 6879.8488 81.1935 -68200.6634 -504.3962 0.0000 0.0000 22066.1431 -27471.7426 311.8760 -49537.8857 -27306.0736 310.2939 -246.0826 -196.1506 311273.3788 9.2763 8.5635 PRESSURE: 43434500 -579.859 128.86 14.5092 128.86 -365.022 58.8071 14.5092 58.8071 -106.711 GPRESSURE: 43434500 -620.587 174.106 -122.053 47.1287 -260.448 15.271 -171.486 85.5553 -122.218 PRESSAVG: 43434500 66.1016 25.1536 -7.32086 25.1536 -68.5875 -29.073 -7.32086 -29.073 -1.10428 GPRESSAVG: 43434500 65.3685 23.1679 -6.07464 26.0429 -69.2831 -28.1747 -8.4984 -29.4041 -2.44743 TIMING: 43434500 CPU: 8190.63, 0.00850499/step Wall: 8190.63, 0.00850499/step, 15.511 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43434500 1912.7978 10503.9831 6859.4353 87.9501 -67888.0343 -551.6562 0.0000 0.0000 21726.1187 -27349.4054 307.0702 -49075.5240 -27175.0448 310.3371 -350.5307 -334.4179 312012.5854 -1.1967 -2.1207 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 291.786 -27.8251 -187.532 -27.8251 109.976 233.257 -187.532 233.257 314.282 GPRESSURE: 43435000 319.272 -22.4231 -126.281 -8.45925 128.407 246.288 -115.395 196.117 292.987 PRESSAVG: 43435000 4.23412 13.0999 55.4822 13.0999 -48.1742 -49.1382 55.4822 -49.1382 -26.0213 GPRESSAVG: 43435000 6.41045 14.2837 53.993 14.1757 -47.231 -49.8609 54.4004 -50.6044 -25.4369 TIMING: 43435000 CPU: 8194.9, 0.00852714/step Wall: 8194.9, 0.00852714/step, 15.5502 hours remaining, 3850.585938 MB of memory 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 1871.7926 10379.2919 6911.4760 82.6060 -67833.7250 -605.3594 0.0000 0.0000 21928.2061 -27265.7117 309.9264 -49193.9178 -27087.1071 310.2783 238.6815 246.8887 311915.5755 -23.3204 -22.0858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43435000 LDB: ============= START OF LOAD BALANCING ============== 8197.72 LDB: ============== END OF LOAD BALANCING =============== 8197.72 LDB: =============== DONE WITH MIGRATION ================ 8197.72 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8198.06 LDB: Largest compute 1282 load 0.041696 is 13.8% of average load 0.301076 LDB: Average compute 0.010223 is 3.4% of average load 0.301076 LDB: TIME 8198.06 LOAD: AVG 0.301076 MAX 0.326936 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8198.06 LOAD: AVG 0.301076 MAX 0.326936 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8198.07 LOAD: AVG 0.301076 MAX 0.317487 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8198.07 LDB: =============== DONE WITH MIGRATION ================ 8198.07 Info: useSync: 1 useProxySync: 0 PRESSURE: 43435500 -669.478 -13.9004 19.4169 -13.9004 -939.335 276.242 19.4169 276.242 -75.0529 GPRESSURE: 43435500 -800.178 215.82 -24.0835 -139.032 -772.594 241.432 20.0298 264.769 -16.0597 PRESSAVG: 43435500 88.7672 17.4986 12.0869 17.4986 -68.8402 -14.1904 12.0869 -14.1904 -1.92232 GPRESSAVG: 43435500 87.2999 18.2985 13.5215 17.8595 -67.4709 -14.8663 12.9327 -12.2866 -2.48616 TIMING: 43435500 CPU: 8199.16, 0.00852822/step Wall: 8199.16, 0.00852822/step, 15.551 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43435500 1913.0622 10307.5861 6875.4059 70.6986 -67367.8338 -917.2884 0.0000 0.0000 22031.4066 -27086.9627 311.3850 -49118.3693 -26913.6034 310.7192 -561.2886 -529.6103 310768.5510 6.0015 5.7809 PRESSURE: 43436000 51.2559 -66.9302 125.05 -66.9302 -23.7415 104.19 125.05 104.19 -52.6228 GPRESSURE: 43436000 69.7473 -47.4676 158.37 112.656 18.333 193.417 119.747 278.689 -54.4131 PRESSAVG: 43436000 26.422 25.8206 -62.7687 25.8206 -29.7568 -47.4764 -62.7687 -47.4764 -1.87978 GPRESSAVG: 43436000 25.1105 26.4959 -62.173 27.4447 -30.6022 -46.908 -64.1806 -46.6669 -2.14582 TIMING: 43436000 CPU: 8203.4, 0.00848129/step Wall: 8203.4, 0.00848129/step, 15.4642 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43436000 1871.8138 10393.0765 6826.4191 84.9513 -67829.5351 -615.2559 0.0000 0.0000 22060.0324 -27208.4979 311.7896 -49268.5303 -27038.3868 310.6586 -8.3695 11.2224 310704.8939 -1.7382 -2.5458 PRESSURE: 43436500 -20.3266 211.382 62.8173 211.382 82.1059 -401.609 62.8173 -401.609 -3.19383 GPRESSURE: 43436500 -12.6125 183.875 8.20673 162.36 42.8095 -383.416 3.72905 -143.864 77.3464 PRESSAVG: 43436500 1.0724 -14.5739 -7.9495 -14.5739 4.12023 -56.584 -7.9495 -56.584 14.6865 GPRESSAVG: 43436500 0.322505 -14.5105 -10.3805 -16.3872 3.54737 -56.0348 -7.62326 -57.1124 12.6968 TIMING: 43436500 CPU: 8207.63, 0.00845436/step Wall: 8207.63, 0.00845436/step, 15.414 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43436500 1888.0343 10276.2726 6877.3175 82.2098 -67789.0313 -701.7153 0.0000 0.0000 22202.5223 -27164.3901 313.8035 -49366.9125 -26985.0391 310.3783 19.5285 35.8478 312189.9237 6.6264 5.5222 LDB: ============= START OF LOAD BALANCING ============== 8211.28 LDB: ============== END OF LOAD BALANCING =============== 8211.28 LDB: =============== DONE WITH MIGRATION ================ 8211.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8211.62 LDB: Largest compute 1282 load 0.043936 is 14.7% of average load 0.298914 LDB: Average compute 0.010222 is 3.4% of average load 0.298914 LDB: TIME 8211.62 LOAD: AVG 0.298914 MAX 0.323684 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8211.62 LOAD: AVG 0.298914 MAX 0.323684 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8211.63 LOAD: AVG 0.298914 MAX 0.315162 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8211.63 LDB: =============== DONE WITH MIGRATION ================ 8211.63 Info: useSync: 1 useProxySync: 0 PRESSURE: 43437000 -601.535 -39.2091 -216.73 -39.2091 99.253 119.547 -216.73 119.547 467.048 GPRESSURE: 43437000 -559.128 -111.047 -217.133 -155.98 118.328 79.8699 -182.753 232.674 501.865 PRESSAVG: 43437000 -9.33166 -46.4639 1.30051 -46.4639 -14.5996 -2.48051 1.30051 -2.48051 13.9099 GPRESSAVG: 43437000 -8.60324 -46.0697 2.83031 -43.2322 -15.4564 -2.2293 1.64511 -3.71896 14.2703 TIMING: 43437000 CPU: 8211.84, 0.00843079/step Wall: 8211.84, 0.00843079/step, 15.3698 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43437000 1904.9562 10248.6686 6852.0060 81.2349 -67736.2054 -610.3451 0.0000 0.0000 21793.5453 -27466.1394 308.0232 -49259.6847 -27296.3019 309.8313 -11.7449 20.3552 312583.0712 -3.3404 -3.2631 PRESSURE: 43437500 -95.4871 -177.019 -45.1863 -177.019 -118.788 30.7894 -45.1863 30.7894 -88.048 GPRESSURE: 43437500 -42.5117 -152.132 38.8514 -280.093 -57.4101 -13.1474 -6.02385 124.278 -92.7073 PRESSAVG: 43437500 -33.3588 -25.6295 -69.5876 -25.6295 -67.7123 8.04205 -69.5876 8.04205 -5.68337 GPRESSAVG: 43437500 -30.7674 -26.2793 -69.4152 -24.3357 -65.7353 8.89651 -68.9998 5.98023 -5.71189 TIMING: 43437500 CPU: 8216.07, 0.00846277/step Wall: 8216.07, 0.00846277/step, 15.4269 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43437500 1866.7436 10311.2548 6882.4642 88.9124 -67595.5305 -715.4881 0.0000 0.0000 21868.4325 -27293.2111 309.0816 -49161.6436 -27122.7666 309.5127 -100.7744 -64.2097 312255.0023 -35.5849 -34.0715 PRESSURE: 43438000 443.436 -396.228 231.587 -396.228 171.662 392.598 231.587 392.598 188.527 GPRESSURE: 43438000 413.798 -623.115 268.006 -93.7021 201.26 338.221 50.6127 459.03 260.51 PRESSAVG: 43438000 -28.5265 -3.58135 -28.671 -3.58135 -31.7489 6.0979 -28.671 6.0979 26.9605 GPRESSAVG: 43438000 -30.0174 -5.87003 -28.9679 -3.11601 -31.2483 6.52134 -29.1299 8.68235 27.3196 TIMING: 43438000 CPU: 8220.33, 0.00851511/step Wall: 8220.33, 0.00851511/step, 15.5212 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43438000 1777.4238 10281.3553 6916.9447 73.9427 -67825.8296 -518.1315 0.0000 0.0000 21871.6443 -27422.6502 309.1270 -49294.2945 -27252.2878 309.6561 267.8749 291.8562 311899.0766 -11.1049 -11.3154 LDB: ============= START OF LOAD BALANCING ============== 8224.9 LDB: ============== END OF LOAD BALANCING =============== 8224.9 LDB: =============== DONE WITH MIGRATION ================ 8224.91 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8225.25 LDB: Largest compute 103 load 0.040920 is 13.6% of average load 0.300257 LDB: Average compute 0.010248 is 3.4% of average load 0.300257 LDB: TIME 8225.25 LOAD: AVG 0.300257 MAX 0.324978 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8225.25 LOAD: AVG 0.300257 MAX 0.324978 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8225.26 LOAD: AVG 0.300257 MAX 0.316738 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8225.26 LDB: =============== DONE WITH MIGRATION ================ 8225.26 Info: useSync: 1 useProxySync: 0 PRESSURE: 43438500 271.996 88.1952 -178.018 88.1952 160.755 -167.705 -178.018 -167.705 304.88 GPRESSURE: 43438500 130.93 229.606 7.91677 92.017 418.845 -198.373 -217.471 -212.248 216.103 PRESSAVG: 43438500 10.0713 50.8975 -44.3551 50.8975 -36.6271 9.94867 -44.3551 9.94867 22.9856 GPRESSAVG: 43438500 9.56406 52.6568 -44.958 49.1515 -34.4056 9.98027 -43.0962 7.66112 21.4284 TIMING: 43438500 CPU: 8224.65, 0.00862668/step Wall: 8224.65, 0.00862668/step, 15.7233 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43438500 1916.0235 10446.6904 6924.0714 80.6226 -67655.8498 -742.8537 0.0000 0.0000 21961.4845 -27069.8111 310.3968 -49031.2955 -26896.3898 309.8847 245.8768 255.2928 311822.3889 -1.1901 -1.1377 PRESSURE: 43439000 367.23 -81.7423 110.317 -81.7423 -341.963 -341.653 110.317 -341.653 306.788 GPRESSURE: 43439000 362.242 -132.229 135.862 -77.9306 -432.29 -253.044 -236.107 -202.912 422.466 PRESSAVG: 43439000 -0.180172 1.02981 -13.681 1.02981 -33.3411 19.6973 -13.681 19.6973 -12.457 GPRESSAVG: 43439000 0.295348 1.11706 -12.9421 -0.976174 -34.1232 20.2693 -15.4216 18.8661 -12.4525 TIMING: 43439000 CPU: 8228.9, 0.00850296/step Wall: 8228.9, 0.00850296/step, 15.4966 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43439000 1915.0928 10321.8433 6847.9383 94.2679 -67936.2008 -552.8264 0.0000 0.0000 22162.5533 -27147.3318 313.2386 -49309.8850 -26969.7225 310.1367 110.6852 117.4727 310266.3555 -15.3261 -15.4268 PRESSURE: 43439500 -271.747 -103.552 419.951 -103.552 -869.693 484.592 419.951 484.592 198.464 GPRESSURE: 43439500 -393.547 -220.54 429.889 -40.3274 -774.11 319.054 276.055 222.031 246.436 PRESSAVG: 43439500 34.384 5.28381 -21.1716 5.28381 -20.9167 -55.1599 -21.1716 -55.1599 17.3105 GPRESSAVG: 43439500 35.0416 6.63581 -23.1636 2.93399 -20.8896 -56.767 -22.0939 -52.9661 17.0336 TIMING: 43439500 CPU: 8233.17, 0.00855294/step Wall: 8233.17, 0.00855295/step, 15.5866 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43439500 1862.8302 10309.8968 6851.5739 82.0159 -67792.0490 -700.3252 0.0000 0.0000 21968.1124 -27417.9450 310.4904 -49386.0574 -27243.5357 309.7952 -314.3253 -307.0735 311524.1349 10.2593 10.3952 LDB: ============= START OF LOAD BALANCING ============== 8238.54 LDB: ============== END OF LOAD BALANCING =============== 8238.54 LDB: =============== DONE WITH MIGRATION ================ 8238.55 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8238.89 LDB: Largest compute 87 load 0.040850 is 13.6% of average load 0.301324 LDB: Average compute 0.010264 is 3.4% of average load 0.301324 LDB: TIME 8238.89 LOAD: AVG 0.301324 MAX 0.32995 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8238.89 LOAD: AVG 0.301324 MAX 0.32995 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8238.89 LOAD: AVG 0.301324 MAX 0.317477 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8238.9 LDB: =============== DONE WITH MIGRATION ================ 8238.9 Info: useSync: 1 useProxySync: 0 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 306.879 -110.883 136.247 -110.883 -422.965 -305.313 136.247 -305.313 -180.999 GPRESSURE: 43440000 281.534 130.621 129.316 -125.145 -396.576 -85.9507 37.7256 -338.381 -61.0268 PRESSAVG: 43440000 31.8375 -74.7614 60.7693 -74.7614 -18.8018 -66.302 60.7693 -66.302 26.9051 GPRESSAVG: 43440000 33.2988 -75.2036 59.0721 -75.8841 -17.4912 -63.5354 62.1732 -67.0193 26.865 TIMING: 43440000 CPU: 8237.45, 0.00855699/step Wall: 8237.45, 0.00855699/step, 15.5927 hours remaining, 3850.585938 MB of memory 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 1867.6121 10246.7425 6865.4202 80.5414 -67799.9211 -648.7866 0.0000 0.0000 21892.9236 -27495.4680 309.4277 -49388.3916 -27316.6103 309.2053 -99.0283 -58.6896 310413.4437 13.3136 14.2242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43440000 PRESSURE: 43440500 257.561 -178.741 418.218 -178.741 15.8432 -279.926 418.218 -279.926 187.956 GPRESSURE: 43440500 170.253 -112.046 642.489 -82.9975 214.056 -330.58 316.381 -116.564 125.938 PRESSAVG: 43440500 52.4706 -0.0841075 50.783 -0.0841075 -38.5557 -36.054 50.783 -36.054 11.6514 GPRESSAVG: 43440500 50.7011 0.694181 49.859 -1.90622 -39.6839 -35.1704 49.9643 -35.6269 11.6179 TIMING: 43440500 CPU: 8241.7, 0.00850414/step Wall: 8241.7, 0.00850414/step, 15.4953 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43440500 1879.7117 10358.5954 6871.9290 75.4360 -68124.2516 -526.7009 0.0000 0.0000 22025.5096 -27439.7707 311.3017 -49465.2803 -27265.1412 309.9909 153.7870 170.0825 309896.7251 8.5221 7.5450 PRESSURE: 43441000 381.647 213.989 408.827 213.989 -324.748 203.646 408.827 203.646 -398.752 GPRESSURE: 43441000 258.262 275.964 378.867 240.111 -114.725 268.589 422.823 137.4 -408.553 PRESSAVG: 43441000 130.643 16.7114 -7.03112 16.7114 -87.8796 -62.8125 -7.03112 -62.8125 31.0003 GPRESSAVG: 43441000 130.106 14.773 -6.20331 16.9614 -88.168 -65.5968 -6.50882 -61.0899 29.4892 TIMING: 43441000 CPU: 8245.96, 0.00850697/step Wall: 8245.96, 0.00850697/step, 15.4992 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43441000 1867.2422 10466.9013 6903.4303 76.4079 -67796.9699 -664.2455 0.0000 0.0000 21894.0185 -27253.2152 309.4432 -49147.2337 -27087.4239 309.8087 -113.9511 -88.3387 311516.8964 24.5878 23.8092 PRESSURE: 43441500 -25.6968 98.9909 181.898 98.9909 -719.377 -65.8197 181.898 -65.8197 -634.594 GPRESSURE: 43441500 50.0178 41.3062 400.171 -16.7695 -527.85 -106.153 -11.4514 -2.87886 -828.677 PRESSAVG: 43441500 26.6533 2.70682 28.3176 2.70682 -24.8561 -48.3522 28.3176 -48.3522 -13.7282 GPRESSAVG: 43441500 27.7785 2.90892 28.8552 3.13553 -26.0708 -48.3163 27.3171 -49.1107 -14.9333 TIMING: 43441500 CPU: 8250.21, 0.00849672/step Wall: 8250.21, 0.00849672/step, 15.4794 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43441500 1853.1356 10414.7643 6923.3973 83.7947 -67870.4532 -643.9931 0.0000 0.0000 22114.8797 -27124.4746 312.5648 -49239.3543 -26943.6396 309.9758 -459.8891 -435.5031 310862.8839 -3.9770 -4.4085 LDB: ============= START OF LOAD BALANCING ============== 8252.18 LDB: ============== END OF LOAD BALANCING =============== 8252.18 LDB: =============== DONE WITH MIGRATION ================ 8252.18 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8252.52 LDB: Largest compute 3273 load 0.040282 is 13.4% of average load 0.301002 LDB: Average compute 0.010275 is 3.4% of average load 0.301002 LDB: TIME 8252.52 LOAD: AVG 0.301002 MAX 0.328427 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8252.52 LOAD: AVG 0.301002 MAX 0.328427 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8252.53 LOAD: AVG 0.301002 MAX 0.31751 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8252.53 LDB: =============== DONE WITH MIGRATION ================ 8252.53 Info: useSync: 1 useProxySync: 0 PRESSURE: 43442000 253.87 -153.486 -205.857 -153.486 -16.4715 159.983 -205.857 159.983 -468.198 GPRESSURE: 43442000 191.782 33.9714 -249.139 -18.9809 78.6261 204.276 -38.4634 188.895 -403.679 PRESSAVG: 43442000 99.372 1.83562 62.341 1.83562 -38.2499 12.385 62.341 12.385 -8.6335 GPRESSAVG: 43442000 101.47 4.49476 63.7531 0.793697 -38.5648 12.9813 62.204 12.7758 -6.29399 TIMING: 43442000 CPU: 8254.46, 0.00850883/step Wall: 8254.46, 0.00850883/step, 15.5002 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43442000 1845.2798 10345.6984 6914.5302 80.3725 -68107.5282 -426.3375 0.0000 0.0000 22057.4826 -27290.5021 311.7536 -49347.9847 -27119.1322 310.9412 -76.9330 -44.4234 311143.8429 17.4962 18.8705 PRESSURE: 43442500 -363.669 -67.2158 -24.9991 -67.2158 -154.781 254.995 -24.9991 254.995 -192.507 GPRESSURE: 43442500 -323.823 -55.0348 78.1798 -272.664 -153.068 356.567 167.962 145.426 -156.87 PRESSAVG: 43442500 28.2247 42.2396 41.1858 42.2396 -15.2115 -40.3298 41.1858 -40.3298 -17.064 GPRESSAVG: 43442500 28.2186 41.5234 41.0811 41.5314 -16.896 -40.6294 42.927 -40.0163 -17.2509 TIMING: 43442500 CPU: 8258.73, 0.00854568/step Wall: 8258.73, 0.00854568/step, 15.5662 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43442500 1842.2962 10441.9789 6816.1845 84.2443 -67743.2507 -654.9164 0.0000 0.0000 22014.3652 -27199.0979 311.1442 -49213.4631 -27029.5670 310.5202 -236.9858 -211.2536 311157.9577 -1.3502 -1.9761 PRESSURE: 43443000 -122.055 -151.53 -127.467 -151.53 -68.09 13.6603 -127.467 13.6603 -394.626 GPRESSURE: 43443000 -223.94 -383.363 -76.3201 -100.608 29.7842 183.692 44.2952 -99.3432 -320.859 PRESSAVG: 43443000 65.6889 -3.76369 7.46844 -3.76369 -79.4845 -6.38647 7.46844 -6.38647 2.90674 GPRESSAVG: 43443000 66.0606 -5.02105 7.29489 -3.81672 -78.4527 -5.91227 9.29324 -6.47373 1.7292 TIMING: 43443000 CPU: 8263, 0.00852411/step Wall: 8263, 0.00852411/step, 15.5257 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43443000 1803.1355 10364.7562 6909.1322 75.3598 -67746.6958 -532.8268 0.0000 0.0000 22175.9605 -26951.1784 313.4281 -49127.1390 -26771.2299 310.5616 -194.9234 -171.6716 312012.2046 -3.6296 -3.5543 LDB: ============= START OF LOAD BALANCING ============== 8265.81 LDB: ============== END OF LOAD BALANCING =============== 8265.81 LDB: =============== DONE WITH MIGRATION ================ 8265.81 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8266.15 LDB: Largest compute 98 load 0.039435 is 13.1% of average load 0.301226 LDB: Average compute 0.010257 is 3.4% of average load 0.301226 LDB: TIME 8266.15 LOAD: AVG 0.301226 MAX 0.331287 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8266.16 LOAD: AVG 0.301226 MAX 0.331287 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8266.16 LOAD: AVG 0.301226 MAX 0.31748 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8266.16 LDB: =============== DONE WITH MIGRATION ================ 8266.16 Info: useSync: 1 useProxySync: 0 PRESSURE: 43443500 41.6154 36.5472 67.6999 36.5472 197.631 -175.466 67.6999 -175.466 573.151 GPRESSURE: 43443500 37.7516 104.866 154.62 -22.3132 251.918 -396.352 121.292 -0.3299 585.332 PRESSAVG: 43443500 24.7721 -8.36342 -8.82061 -8.36342 34.3386 -14.1732 -8.82061 -14.1732 -17.2681 GPRESSAVG: 43443500 25.8777 -8.99977 -6.46971 -10.4147 32.6786 -14.7654 -7.89713 -11.6044 -16.2817 TIMING: 43443500 CPU: 8267.24, 0.0084967/step Wall: 8267.24, 0.0084967/step, 15.4746 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43443500 1853.5285 10407.6724 6909.4889 87.3549 -67490.9196 -773.8644 0.0000 0.0000 21922.9982 -27083.7410 309.8528 -49006.7392 -26917.4883 311.2512 270.7992 291.6671 309971.9714 13.9475 14.0915 PRESSURE: 43444000 304.331 319.664 228.26 319.664 106.97 -262.343 228.26 -262.343 567.659 GPRESSURE: 43444000 396.906 223.494 188.357 135.53 178.225 -264.964 316.418 -185.239 516.012 PRESSAVG: 43444000 -41.8863 53.107 19.7665 53.107 57.5042 2.69234 19.7665 2.69234 5.9218 GPRESSAVG: 43444000 -40.7871 51.9019 18.1011 53.6456 58.0024 0.466303 20.0831 2.79907 5.18925 TIMING: 43444000 CPU: 8271.53, 0.00856325/step Wall: 8271.53, 0.00856325/step, 15.5946 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43444000 1878.2103 10392.7819 6924.1185 76.2794 -67861.3526 -722.4229 0.0000 0.0000 22213.8348 -27098.5506 313.9634 -49312.3854 -26934.6954 311.2461 326.3201 363.7141 310781.8729 7.1799 7.4682 PRESSURE: 43444500 397.08 37.312 17.5688 37.312 39.4919 -113.598 17.5688 -113.598 200.55 GPRESSURE: 43444500 271.749 -0.530024 150.633 7.27411 64.9576 1.11964 58.1777 -10.8056 385.69 PRESSAVG: 43444500 18.98 2.61404 -53.134 2.61404 4.9822 -3.92512 -53.134 -3.92512 37.1661 GPRESSAVG: 43444500 16.5172 1.80192 -52.9981 0.955022 5.79952 -3.14918 -52.3252 -4.39885 37.7365 TIMING: 43444500 CPU: 8275.8, 0.00854729/step Wall: 8275.8, 0.00854729/step, 15.5644 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43444500 1872.8404 10348.9231 6905.5005 99.0129 -67822.8013 -655.1290 0.0000 0.0000 22131.3069 -27120.3465 312.7970 -49251.6534 -26949.7473 311.0844 212.3738 240.7987 310190.7322 20.3761 20.0177 LDB: ============= START OF LOAD BALANCING ============== 8279.47 LDB: ============== END OF LOAD BALANCING =============== 8279.47 LDB: =============== DONE WITH MIGRATION ================ 8279.47 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8279.81 LDB: Largest compute 1282 load 0.041554 is 13.8% of average load 0.301387 LDB: Average compute 0.010272 is 3.4% of average load 0.301387 LDB: TIME 8279.82 LOAD: AVG 0.301387 MAX 0.325227 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8279.82 LOAD: AVG 0.301387 MAX 0.325227 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8279.82 LOAD: AVG 0.301387 MAX 0.317609 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8279.82 LDB: =============== DONE WITH MIGRATION ================ 8279.82 Info: useSync: 1 useProxySync: 0 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 438.71 -420.653 245.063 -420.653 -348.999 -129.64 245.063 -129.64 -256.504 GPRESSURE: 43445000 473.943 -402.606 203.631 -408.676 -335.804 -321.894 263.345 -137.082 -213.491 PRESSAVG: 43445000 20.7424 -70.6327 18.3488 -70.6327 -38.1873 -15.3025 18.3488 -15.3025 5.97649 GPRESSAVG: 43445000 19.6102 -72.0262 16.1114 -69.7928 -38.3324 -16.6142 18.9477 -13.5157 5.88272 TIMING: 43445000 CPU: 8280.1, 0.00861081/step Wall: 8280.1, 0.00861081/step, 15.6789 hours remaining, 3850.585938 MB of memory 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 1833.4491 10350.7625 6892.0711 83.5870 -67935.7992 -537.9292 0.0000 0.0000 22076.7891 -27237.0696 312.0264 -49313.8587 -27067.6122 311.2785 -55.5978 -25.1171 310911.6172 -3.8228 -4.2798 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43445000 PRESSURE: 43445500 -86.9252 -80.9063 104.962 -80.9063 239.56 254.296 104.962 254.296 543.574 GPRESSURE: 43445500 -93.4815 -261.424 -103.708 59.9516 346.088 159.836 274.51 198.898 504.098 PRESSAVG: 43445500 -17.6526 -15.12 13.0208 -15.12 14.6465 39.8769 13.0208 39.8769 -30.7817 GPRESSAVG: 43445500 -17.2464 -16.2984 13.493 -14.2684 11.4183 40.201 14.6933 41.1374 -30.1756 TIMING: 43445500 CPU: 8284.38, 0.00854567/step Wall: 8284.38, 0.00854567/step, 15.5591 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43445500 1858.1409 10423.8889 6898.8475 79.8096 -67574.1236 -760.3463 0.0000 0.0000 21857.7646 -27216.0184 308.9308 -49073.7829 -27038.1851 310.2999 232.0695 252.2350 312358.7234 -11.2626 -12.0012 PRESSURE: 43446000 -273.23 34.5559 226.488 34.5559 -163.978 54.6022 226.488 54.6022 13.3581 GPRESSURE: 43446000 -49.4596 198.654 296.697 70.3665 -179.72 224.883 355.631 184.493 -205.8 PRESSAVG: 43446000 18.9891 14.2285 -24.1464 14.2285 21.2199 8.12477 -24.1464 8.12477 -23.5263 GPRESSAVG: 43446000 19.7908 16.0943 -23.7831 14.8126 20.2315 10.3251 -25.3468 8.11331 -23.4527 TIMING: 43446000 CPU: 8288.66, 0.00857177/step Wall: 8288.66, 0.00857177/step, 15.6054 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43446000 1921.6548 10351.8843 6926.2014 88.0899 -67807.3148 -647.6474 0.0000 0.0000 21925.7452 -27241.3867 309.8916 -49167.1318 -27078.5953 310.0981 -141.2834 -144.9932 310691.9555 5.5609 5.5232 LDB: ============= START OF LOAD BALANCING ============== 8293.18 LDB: ============== END OF LOAD BALANCING =============== 8293.18 LDB: =============== DONE WITH MIGRATION ================ 8293.18 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8293.52 LDB: Largest compute 2942 load 0.042606 is 14.2% of average load 0.300966 LDB: Average compute 0.010241 is 3.4% of average load 0.300966 LDB: TIME 8293.52 LOAD: AVG 0.300966 MAX 0.32535 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8293.52 LOAD: AVG 0.300966 MAX 0.32535 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8293.53 LOAD: AVG 0.300966 MAX 0.317258 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8293.53 LDB: =============== DONE WITH MIGRATION ================ 8293.53 Info: useSync: 1 useProxySync: 0 PRESSURE: 43446500 208.733 223.239 140.407 223.239 -87.9307 488.34 140.407 488.34 177.062 GPRESSURE: 43446500 154.232 46.3368 218.672 98.5368 6.95923 566.764 17.7443 280.51 212.017 PRESSAVG: 43446500 1.00901 -54.2543 -1.92148 -54.2543 -65.5828 61.3229 -1.92148 61.3229 6.76745 GPRESSAVG: 43446500 0.875337 -54.4872 0.3664 -54.8806 -64.8166 59.1147 -1.62674 60.8155 6.61769 TIMING: 43446500 CPU: 8292.92, 0.00850789/step Wall: 8292.92, 0.00850789/step, 15.4879 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43446500 1866.5828 10245.0072 6847.9320 97.6083 -67793.2797 -594.3726 0.0000 0.0000 21819.6420 -27510.8801 308.3920 -49330.5221 -27346.8033 309.8971 99.2881 124.4029 311540.1243 -19.2688 -19.1078 PRESSURE: 43447000 -120.024 -100.012 -28.5317 -100.012 -170.235 105.474 -28.5317 105.474 243.852 GPRESSURE: 43447000 -132.127 137.817 53.3929 217.918 -68.2902 140.487 196.599 115.893 166.492 PRESSAVG: 43447000 -53.3001 6.67328 56.3437 6.67328 42.4757 3.11119 56.3437 3.11119 -34.9842 GPRESSAVG: 43447000 -52.9329 4.09763 54.7023 6.9689 41.7666 1.90137 55.3598 3.9723 -33.9091 TIMING: 43447000 CPU: 8297.18, 0.00852123/step Wall: 8297.18, 0.00852123/step, 15.511 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43447000 1866.3164 10277.0879 6894.1518 80.1601 -67837.8803 -478.3834 0.0000 0.0000 21953.6748 -27244.8726 310.2864 -49198.5474 -27076.5367 309.5279 -15.4687 -11.3086 311286.7103 -15.2695 -15.0252 PRESSURE: 43447500 -574.361 -20.7936 -74.1393 -20.7936 -637.068 -251.689 -74.1393 -251.689 569.039 GPRESSURE: 43447500 -421.035 -192.618 -61.6648 -133.488 -799.994 -474.193 -140.164 -105.474 710.789 PRESSAVG: 43447500 21.0896 -28.7168 105.848 -28.7168 -24.775 42.5291 105.848 42.5291 -32.7092 GPRESSAVG: 43447500 19.757 -28.6822 104.931 -31.4874 -23.6559 43.1097 105.17 40.7694 -35.2581 TIMING: 43447500 CPU: 8301.43, 0.00850415/step Wall: 8301.43, 0.00850415/step, 15.4787 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43447500 1844.9107 10361.0922 6964.8693 65.0049 -67490.9960 -748.3255 0.0000 0.0000 21810.2308 -27193.2136 308.2590 -49003.4444 -27015.5559 310.4304 -214.1303 -170.0803 312568.2055 -12.1315 -13.0523 LDB: ============= START OF LOAD BALANCING ============== 8306.79 LDB: ============== END OF LOAD BALANCING =============== 8306.79 LDB: =============== DONE WITH MIGRATION ================ 8306.79 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8307.14 LDB: Largest compute 155 load 0.042428 is 14.1% of average load 0.300934 LDB: Average compute 0.010259 is 3.4% of average load 0.300934 LDB: TIME 8307.14 LOAD: AVG 0.300934 MAX 0.328247 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8307.14 LOAD: AVG 0.300934 MAX 0.328247 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8307.14 LOAD: AVG 0.300934 MAX 0.317202 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8307.15 LDB: =============== DONE WITH MIGRATION ================ 8307.15 Info: useSync: 1 useProxySync: 0 PRESSURE: 43448000 -202.844 -119.952 172.972 -119.952 -207.515 -90.2488 172.972 -90.2488 -460.528 GPRESSURE: 43448000 57.3067 -190.584 124.808 -90.4005 -319.691 -115.375 284.47 -3.45061 -479.519 PRESSAVG: 43448000 33.8193 9.87192 -22.7814 9.87192 -11.5685 -29.0034 -22.7814 -29.0034 -23.0721 GPRESSAVG: 43448000 35.7755 8.98586 -22.14 8.70267 -11.7477 -27.5249 -20.7932 -28.248 -23.2745 TIMING: 43448000 CPU: 8305.69, 0.00851868/step Wall: 8305.69, 0.00851868/step, 15.504 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43448000 1832.6676 10322.0896 6840.3876 91.1345 -67612.5506 -725.7928 0.0000 0.0000 21789.1868 -27462.8773 307.9616 -49252.0641 -27290.3757 307.3727 -290.2955 -247.3012 311885.5354 -0.2738 0.2511 PRESSURE: 43448500 -562.498 -64.2257 217.196 -64.2257 -59.9188 117.152 217.196 117.152 -197.51 GPRESSURE: 43448500 -419.312 40.0153 336.124 -64.9852 -112.597 108.048 131.022 -10.567 -242.405 PRESSAVG: 43448500 -26.0413 -54.6975 -30.8309 -54.6975 37.5335 32.849 -30.8309 32.849 -21.044 GPRESSAVG: 43448500 -24.4311 -53.305 -29.7449 -53.6137 37.0809 33.4663 -30.5411 30.8762 -21.9278 TIMING: 43448500 CPU: 8309.96, 0.00854539/step Wall: 8309.96, 0.00854539/step, 15.5514 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43448500 1854.4936 10288.5195 6846.7847 78.1572 -67787.4531 -598.6406 0.0000 0.0000 22072.0179 -27246.1208 311.9590 -49318.1387 -27063.8400 309.6709 -273.3092 -258.1045 311506.4486 -3.1839 -3.0927 PRESSURE: 43449000 228.611 -25.2914 -6.6408 -25.2914 2.97734 -62.619 -6.6408 -62.619 317.754 GPRESSURE: 43449000 232.874 -180.596 64.4381 -71.2126 189.957 27.6836 -306.488 168.87 273.864 PRESSAVG: 43449000 18.9868 -10.5154 -62.5776 -10.5154 40.4261 12.8286 -62.5776 12.8286 -24.3918 GPRESSAVG: 43449000 21.8225 -11.4363 -63.9653 -9.36221 41.786 11.3391 -62.4926 14.4613 -23.7728 TIMING: 43449000 CPU: 8314.24, 0.00856565/step Wall: 8314.24, 0.00856565/step, 15.5871 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43449000 1840.8681 10445.9214 6863.5890 85.8599 -67725.0479 -550.1306 0.0000 0.0000 21887.6287 -27151.3114 309.3529 -49038.9402 -26978.7021 310.5912 183.1141 232.2317 311008.4216 11.6737 13.2786 PRESSURE: 43449500 -423.517 201.262 189.351 201.262 -188.087 -165.778 189.351 -165.778 438.714 GPRESSURE: 43449500 -262.128 155.668 232.997 254.966 -203.874 -213.161 44.8886 -220.561 371 PRESSAVG: 43449500 37.1273 29.4009 5.98574 29.4009 -50.3541 -23.7623 5.98574 -23.7623 -8.62648 GPRESSAVG: 43449500 37.0518 29.414 4.90275 31.9751 -50.1171 -22.8993 6.2614 -24.5844 -8.41149 TIMING: 43449500 CPU: 8318.53, 0.00857556/step Wall: 8318.53, 0.00857556/step, 15.6039 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43449500 1883.5094 10298.7198 6859.0088 86.6106 -67687.7007 -598.8031 0.0000 0.0000 21931.5430 -27227.1121 309.9736 -49158.6551 -27054.3919 310.5926 -57.6301 -31.6673 310961.4618 -7.2844 -7.1590 LDB: ============= START OF LOAD BALANCING ============== 8320.5 LDB: ============== END OF LOAD BALANCING =============== 8320.5 LDB: =============== DONE WITH MIGRATION ================ 8320.51 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8320.85 LDB: Largest compute 2942 load 0.042680 is 14.2% of average load 0.301374 LDB: Average compute 0.010278 is 3.4% of average load 0.301374 LDB: TIME 8320.85 LOAD: AVG 0.301374 MAX 0.328032 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8320.85 LOAD: AVG 0.301374 MAX 0.328032 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8320.86 LOAD: AVG 0.301374 MAX 0.31785 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8320.86 LDB: =============== DONE WITH MIGRATION ================ 8320.86 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 43450000 -465.226 -287.329 -139.046 -287.329 -630.206 1.12114 -139.046 1.12114 245.855 GPRESSURE: 43450000 -433.326 -417.477 -104.776 -120.656 -571.354 -25.9437 -116.045 -94.7892 185.966 PRESSAVG: 43450000 32.2996 6.12137 -30.9331 6.12137 -35.1509 -25.7626 -30.9331 -25.7626 -1.27367 GPRESSAVG: 43450000 33.2409 5.66748 -28.6229 4.94023 -35.9338 -24.7622 -32.9556 -24.522 -1.78245 TIMING: 43450000 CPU: 8322.86, 0.0086576/step Wall: 8322.86, 0.0086576/step, 15.752 hours remaining, 3850.585938 MB of memory 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 1889.8385 10470.2162 6864.6567 73.9583 -67314.4133 -906.5512 0.0000 0.0000 21956.8740 -26965.4209 310.3316 -48922.2949 -26801.9243 310.7453 -283.1924 -272.9046 311678.4490 -1.3750 -1.4918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43450000 PRESSURE: 43450500 -441.287 347.256 127.168 347.256 -565.463 295.709 127.168 295.709 959.597 GPRESSURE: 43450500 -310.11 131.672 147.01 499.392 -341.594 280.659 53.5686 423.391 723.53 PRESSAVG: 43450500 -6.07619 25.2795 37.2569 25.2795 60.8708 53.4857 37.2569 53.4857 3.17902 GPRESSAVG: 43450500 -7.90148 25.3368 39.0016 25.5166 60.601 53.8834 36.3622 53.4135 2.18269 TIMING: 43450500 CPU: 8327.17, 0.00860976/step Wall: 8327.17, 0.00860976/step, 15.6638 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43450500 1837.6393 10327.5111 6853.5378 78.5658 -67625.9608 -546.1819 0.0000 0.0000 21706.7628 -27368.1258 306.7966 -49074.8886 -27190.0252 310.0876 -15.7174 23.9422 311527.2248 19.3245 18.2941 PRESSURE: 43451000 20.357 86.475 -234.854 86.475 -39.7454 47.3506 -234.854 47.3506 512.679 GPRESSURE: 43451000 -87.06 279.695 -369.164 167.945 123.75 -91.4018 -291.06 19.5682 510.521 PRESSAVG: 43451000 -40.0658 -28.1934 -52.6033 -28.1934 72.1191 58.9654 -52.6033 58.9654 -18.5932 GPRESSAVG: 43451000 -40.6655 -27.2264 -52.2281 -28.6789 72.064 59.4327 -50.4438 57.3941 -19.1067 TIMING: 43451000 CPU: 8331.46, 0.00859424/step Wall: 8331.46, 0.00859424/step, 15.6344 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43451000 1896.5987 10358.5603 6855.8295 83.8260 -67777.2061 -627.5983 0.0000 0.0000 21976.3285 -27233.6614 310.6066 -49209.9899 -27061.5175 309.2034 164.4302 182.4035 311230.2918 4.4867 4.0973 LDB: ============= START OF LOAD BALANCING ============== 8334.3 LDB: ============== END OF LOAD BALANCING =============== 8334.3 LDB: =============== DONE WITH MIGRATION ================ 8334.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8334.64 LDB: Largest compute 2942 load 0.040848 is 13.6% of average load 0.300654 LDB: Average compute 0.010246 is 3.4% of average load 0.300654 LDB: TIME 8334.64 LOAD: AVG 0.300654 MAX 0.326672 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8334.65 LOAD: AVG 0.300654 MAX 0.326672 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8334.65 LOAD: AVG 0.300654 MAX 0.316842 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8334.65 LDB: =============== DONE WITH MIGRATION ================ 8334.65 Info: useSync: 1 useProxySync: 0 PRESSURE: 43451500 609.931 31.9964 22.2223 31.9964 494.93 117.844 22.2223 117.844 -137.83 GPRESSURE: 43451500 572.533 -24.9784 56.2875 -89.4578 490.374 128.058 -60.3047 108.255 -90.5361 PRESSAVG: 43451500 -0.16195 -35.1599 -31.0897 -35.1599 49.6608 57.4423 -31.0897 57.4423 -13.3785 GPRESSAVG: 43451500 -0.761038 -32.7523 -30.578 -38.0693 49.672 56.3827 -30.1125 57.998 -11.6273 TIMING: 43451500 CPU: 8335.76, 0.00860235/step Wall: 8335.76, 0.00860235/step, 15.6479 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43451500 1869.0273 10397.3511 6788.6054 83.3871 -67751.7234 -640.1617 0.0000 0.0000 21852.2005 -27401.3136 308.8522 -49253.5142 -27239.1530 311.2266 322.3437 324.1236 311883.6499 12.0401 12.4279 PRESSURE: 43452000 184.38 12.7552 85.0015 12.7552 244.702 -308.79 85.0015 -308.79 142.878 GPRESSURE: 43452000 129.091 48.8081 -59.5669 31.3359 292.121 -327.573 -13.0944 -139.525 225.197 PRESSAVG: 43452000 4.37677 -24.8975 25.211 -24.8975 35.0437 -42.6403 25.211 -42.6403 -30.481 GPRESSAVG: 43452000 4.07317 -26.5071 24.5587 -25.5053 34.7972 -42.1834 25.1171 -41.7421 -30.0095 TIMING: 43452000 CPU: 8340.07, 0.00860304/step Wall: 8340.07, 0.00860304/step, 15.648 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43452000 1901.0593 10287.3373 6794.3995 81.6888 -67904.0346 -545.3770 0.0000 0.0000 22009.5046 -27375.4221 311.0755 -49384.9268 -27208.5332 309.8449 190.6535 215.4699 311685.0400 2.9798 2.9536 PRESSURE: 43452500 453.727 -151.39 351.602 -151.39 1019.11 -75.5388 351.602 -75.5388 396.974 GPRESSURE: 43452500 581.807 -37.5616 286.223 -197.899 1008.85 -56.3949 393.588 32.8371 354.395 PRESSAVG: 43452500 17.855 -48.2441 24.9163 -48.2441 -15.3639 -52.0065 24.9163 -52.0065 3.31173 GPRESSAVG: 43452500 17.287 -50.1571 26.866 -48.7205 -15.4939 -50.7661 25.4705 -51.0276 4.36839 TIMING: 43452500 CPU: 8344.34, 0.00855024/step Wall: 8344.34, 0.00855024/step, 15.5508 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43452500 1898.4994 10264.4152 6891.7291 71.8870 -67930.9602 -497.0091 0.0000 0.0000 21837.2545 -27464.1841 308.6409 -49301.4387 -27302.4834 310.2842 623.2703 648.3514 310598.4311 1.9343 2.0538 LDB: ============= START OF LOAD BALANCING ============== 8348.04 LDB: ============== END OF LOAD BALANCING =============== 8348.04 LDB: =============== DONE WITH MIGRATION ================ 8348.05 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8348.39 LDB: Largest compute 468 load 0.039304 is 13.0% of average load 0.301195 LDB: Average compute 0.010242 is 3.4% of average load 0.301195 LDB: TIME 8348.4 LOAD: AVG 0.301195 MAX 0.330739 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8348.4 LOAD: AVG 0.301195 MAX 0.330739 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8348.4 LOAD: AVG 0.301195 MAX 0.317715 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8348.41 LDB: =============== DONE WITH MIGRATION ================ 8348.41 Info: useSync: 1 useProxySync: 0 PRESSURE: 43453000 -559.681 -33.6948 -6.7398 -33.6948 -350.27 12.4597 -6.7398 12.4597 -493.15 GPRESSURE: 43453000 -440.487 4.12262 64.9706 -277.933 -497.38 35.2052 198.725 -10.2513 -350.687 PRESSAVG: 43453000 -17.0478 -15.67 43.8717 -15.67 -1.97541 -34.5498 43.8717 -34.5498 20.5662 GPRESSAVG: 43453000 -16.0602 -15.4473 46.2435 -15.0229 -1.75345 -34.2949 43.5442 -35.1052 21.733 TIMING: 43453000 CPU: 8348.66, 0.00863358/step Wall: 8348.66, 0.00863358/step, 15.7011 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43453000 1908.4848 10383.1673 6978.7293 83.2861 -67655.2062 -740.1761 0.0000 0.0000 21708.3390 -27333.3758 306.8189 -49041.7148 -27164.4287 310.1880 -467.7005 -429.5181 312359.6596 0.5143 1.3065 PRESSURE: 43453500 135.963 -175.956 93.7159 -175.956 -347.768 45.0163 93.7159 45.0163 -454.773 GPRESSURE: 43453500 129.47 -209.034 30.1161 -214.73 -219.36 6.27955 -17.5608 129.003 -504.107 PRESSAVG: 43453500 123.963 -35.3646 -29.0113 -35.3646 -99.8722 34.7313 -29.0113 34.7313 -42.1257 GPRESSAVG: 43453500 121.43 -35.4691 -31.4128 -38.3434 -97.1372 36.5779 -30.2907 35.6476 -42.9877 TIMING: 43453500 CPU: 8352.91, 0.00850703/step Wall: 8352.91, 0.00850703/step, 15.4698 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43453500 1890.0687 10143.7739 6855.4165 81.4727 -67722.9581 -609.4959 0.0000 0.0000 21986.1365 -27375.5858 310.7452 -49361.7223 -27200.7759 309.6534 -222.1924 -197.9992 312160.6753 -6.0118 -6.2316 PRESSURE: 43454000 -198.295 -256.11 113.856 -256.11 51.368 -187.611 113.856 -187.611 27.0664 GPRESSURE: 43454000 92.2034 -159.288 228.97 -281.023 -104.291 -177.208 129.319 -94.2186 -38.4278 PRESSAVG: 43454000 58.6283 18.0338 -31.0897 18.0338 -78.4018 -52.6074 -31.0897 -52.6074 2.58408 GPRESSAVG: 43454000 59.8048 16.5404 -30.9379 21.4101 -79.5724 -53.2441 -31.2856 -52.45 3.59294 TIMING: 43454000 CPU: 8357.19, 0.00855657/step Wall: 8357.19, 0.00855657/step, 15.5587 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43454000 1853.2250 10403.4893 6845.0909 99.8844 -67615.0575 -699.1273 0.0000 0.0000 21855.3933 -27257.1019 308.8973 -49112.4952 -27076.3894 309.8320 -39.9534 -16.8386 312940.5459 -5.7298 -5.3916 LDB: ============= START OF LOAD BALANCING ============== 8361.72 LDB: ============== END OF LOAD BALANCING =============== 8361.72 LDB: =============== DONE WITH MIGRATION ================ 8361.72 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8362.06 LDB: Largest compute 2942 load 0.043915 is 14.7% of average load 0.298842 LDB: Average compute 0.010225 is 3.4% of average load 0.298842 LDB: TIME 8362.06 LOAD: AVG 0.298842 MAX 0.328459 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8362.07 LOAD: AVG 0.298842 MAX 0.328459 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8362.07 LOAD: AVG 0.298842 MAX 0.31525 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8362.07 LDB: =============== DONE WITH MIGRATION ================ 8362.08 Info: useSync: 1 useProxySync: 0 PRESSURE: 43454500 185.534 -196.853 -300.134 -196.853 -24.8133 -210.472 -300.134 -210.472 188.019 GPRESSURE: 43454500 174.819 23.3618 -125.941 -179.017 -71.2305 -295.269 -257.922 -157.372 215.149 PRESSAVG: 43454500 -65.5266 -38.8036 6.45163 -38.8036 21.5284 -2.39049 6.45163 -2.39049 5.60187 GPRESSAVG: 43454500 -66.6878 -38.4211 6.89407 -41.2248 21.5315 -3.82184 9.00415 -0.104949 6.83176 TIMING: 43454500 CPU: 8361.46, 0.00854358/step Wall: 8361.46, 0.00854358/step, 15.5339 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43454500 1867.3431 10427.7198 6901.9393 76.5938 -68022.0135 -397.1414 0.0000 0.0000 22075.2509 -27070.3080 312.0047 -49145.5589 -26903.1850 311.2016 116.2465 106.2457 312594.5656 -12.7988 -12.7749 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: 43455000 -371.736 -175.439 -98.5202 -175.439 381.091 54.7385 -98.5202 54.7385 -631.886 GPRESSURE: 43455000 -356.393 -160.296 -153.521 -243.332 340.603 16.172 -49.881 -29.57 -586.496 PRESSAVG: 43455000 -6.74048 -83.9445 -17.3149 -83.9445 16.4479 -31.9532 -17.3149 -31.9532 -26.7966 GPRESSAVG: 43455000 -6.31362 -83.6496 -18.3577 -87.3946 14.2441 -33.0584 -16.8038 -35.1043 -26.1459 TIMING: 43455000 CPU: 8365.72, 0.00851581/step Wall: 8365.72, 0.00851581/step, 15.4822 hours remaining, 3850.585938 MB of memory 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 1901.1521 10497.7486 6889.2287 75.7584 -67670.1407 -630.7859 0.0000 0.0000 21933.5731 -27003.4655 310.0023 -48937.0386 -26837.3682 310.7417 -207.5103 -200.7618 313297.7868 -5.6964 -6.0718 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43455000 PRESSURE: 43455500 -541.811 -56.2798 -394.713 -56.2798 -231.076 -48.5349 -394.713 -48.5349 -455.808 GPRESSURE: 43455500 -239.709 97.8149 -415.337 -231.714 -414.261 -104.977 -392.86 -268.876 -457.988 PRESSAVG: 43455500 4.68734 -47.7633 29.1852 -47.7633 -46.4705 -5.96343 29.1852 -5.96343 -34.8321 GPRESSAVG: 43455500 5.39373 -47.2411 28.9746 -46.7984 -48.1257 -7.81507 28.3217 -5.62119 -35.5514 TIMING: 43455500 CPU: 8369.96, 0.00847465/step Wall: 8369.96, 0.00847465/step, 15.4062 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43455500 1909.6576 10395.3452 6907.1225 82.4131 -67823.9380 -662.6970 0.0000 0.0000 21821.1052 -27370.9914 308.4127 -49192.0965 -27207.9516 310.2735 -409.5651 -370.6529 311020.0658 -25.5384 -26.0945 LDB: ============= START OF LOAD BALANCING ============== 8375.32 LDB: ============== END OF LOAD BALANCING =============== 8375.32 LDB: =============== DONE WITH MIGRATION ================ 8375.33 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8375.67 LDB: Largest compute 2942 load 0.042280 is 14.1% of average load 0.299920 LDB: Average compute 0.010237 is 3.4% of average load 0.299920 LDB: TIME 8375.67 LOAD: AVG 0.29992 MAX 0.3236 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8375.67 LOAD: AVG 0.29992 MAX 0.3236 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8375.67 LOAD: AVG 0.29992 MAX 0.316321 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8375.68 LDB: =============== DONE WITH MIGRATION ================ 8375.68 Info: useSync: 1 useProxySync: 0 PRESSURE: 43456000 -126.191 -346.363 -78.3333 -346.363 -180.535 -21.1102 -78.3333 -21.1102 -168.724 GPRESSURE: 43456000 -171.98 -233.865 -148.072 -88.408 -95.5686 -76.4429 155.646 133.286 -135.846 PRESSAVG: 43456000 51.4439 -18.6047 35.2564 -18.6047 -37.8406 12.7151 35.2564 12.7151 -13.4833 GPRESSAVG: 43456000 52.411 -17.6593 36.6415 -18.3529 -37.892 12.8823 34.2583 13.4997 -12.6492 TIMING: 43456000 CPU: 8374.22, 0.00852461/step Wall: 8374.22, 0.00852461/step, 15.4959 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43456000 1911.6841 10428.8574 6895.7547 77.0764 -67778.8937 -730.3629 0.0000 0.0000 22023.4983 -27172.3857 311.2733 -49195.8840 -26996.3845 311.4244 -158.4832 -134.4647 311758.9757 0.0400 0.6233 PRESSURE: 43456500 -84.2892 4.00206 72.7759 4.00206 270.26 272.332 72.7759 272.332 84.1778 GPRESSURE: 43456500 70.4446 -123.916 -92.4055 -2.64079 201.884 102.675 126.59 312.772 9.69059 PRESSAVG: 43456500 43.393 -17.2752 -29.2727 -17.2752 -53.5525 91.459 -29.2727 91.459 -5.39344 GPRESSAVG: 43456500 42.9931 -16.8185 -31.9566 -17.5292 -53.0672 92.4727 -27.2781 89.0525 -3.77197 TIMING: 43456500 CPU: 8378.5, 0.00855432/step Wall: 8378.5, 0.00855432/step, 15.5487 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43456500 1892.3209 10236.0885 6853.2489 84.3690 -67671.9977 -719.8426 0.0000 0.0000 21966.4415 -27359.3715 310.4668 -49325.8130 -27177.9778 309.8240 90.0497 94.0062 310199.2350 -5.1843 -4.6154 PRESSURE: 43457000 474.745 -150.806 413.758 -150.806 -104.682 -135.081 413.758 -135.081 -63.2746 GPRESSURE: 43457000 385.816 -66.6977 177.033 -198.207 140.627 -134.063 361.009 -192.814 -195.575 PRESSAVG: 43457000 0.0993874 41.2453 17.8372 41.2453 -9.82288 -32.2042 17.8372 -32.2042 -8.10458 GPRESSAVG: 43457000 -1.09093 41.7122 17.9449 41.6549 -11.2412 -32.1423 16.5792 -28.8225 -9.33722 TIMING: 43457000 CPU: 8382.8, 0.00860444/step Wall: 8382.8, 0.00860444/step, 15.6386 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43457000 1906.4358 10321.0551 6900.7964 84.3849 -67905.7158 -476.3267 0.0000 0.0000 21988.7658 -27180.6044 310.7824 -49169.3703 -27013.5830 309.9292 102.2628 110.2895 309955.1391 -5.9427 -7.2231 PRESSURE: 43457500 353.995 -83.9255 -36.3792 -83.9255 -112.224 271.928 -36.3792 271.928 -64.085 GPRESSURE: 43457500 396.342 -68.3407 84.405 -29.8192 -94.0793 202.981 148.668 240.34 -31.6025 PRESSAVG: 43457500 47.1111 -1.02184 38.1053 -1.02184 -54.1575 49.7869 38.1053 49.7869 -2.69882 GPRESSAVG: 43457500 46.9817 -1.45954 37.3991 -1.89374 -54.6143 52.8056 39.2012 49.3046 -3.13137 TIMING: 43457500 CPU: 8387.07, 0.00855288/step Wall: 8387.07, 0.00855288/step, 15.5437 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43457500 1857.3425 10290.6858 6813.0744 87.6229 -67998.0711 -482.8398 0.0000 0.0000 21988.0659 -27444.1193 310.7725 -49432.1852 -27271.8108 310.9280 59.2287 90.2199 311079.0562 -3.2484 -3.5880 LDB: ============= START OF LOAD BALANCING ============== 8389.05 LDB: ============== END OF LOAD BALANCING =============== 8389.05 LDB: =============== DONE WITH MIGRATION ================ 8389.05 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8389.4 LDB: Largest compute 2942 load 0.041554 is 13.9% of average load 0.299886 LDB: Average compute 0.010249 is 3.4% of average load 0.299886 LDB: TIME 8389.4 LOAD: AVG 0.299886 MAX 0.336879 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8389.4 LOAD: AVG 0.299886 MAX 0.336879 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8389.41 LOAD: AVG 0.299886 MAX 0.316024 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8389.41 LDB: =============== DONE WITH MIGRATION ================ 8389.41 Info: useSync: 1 useProxySync: 0 PRESSURE: 43458000 -200.887 -22.6186 -234.886 -22.6186 -220.642 47.1533 -234.886 47.1533 -325.328 GPRESSURE: 43458000 -288.725 -165.086 -163.749 97.7327 -10.4509 72.1431 -42.7706 -61.5211 -453.172 PRESSAVG: 43458000 10.8212 -8.81968 -25.7471 -8.81968 2.34085 36.0333 -25.7471 36.0333 5.80175 GPRESSAVG: 43458000 10.4682 -9.10871 -26.0487 -9.88794 2.1743 36.4247 -28.3619 32.9037 6.47752 TIMING: 43458000 CPU: 8391.34, 0.00853438/step Wall: 8391.34, 0.00853438/step, 15.5089 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43458000 1885.6821 10327.6025 6890.7220 81.7907 -67823.9257 -549.2499 0.0000 0.0000 22016.9902 -27170.3881 311.1813 -49187.3783 -27002.7531 310.7131 -248.9524 -250.7825 311892.5628 6.3213 6.3733 PRESSURE: 43458500 -605.812 62.0327 246.161 62.0327 -513.489 -24.2792 246.161 -24.2792 -355.158 GPRESSURE: 43458500 -760.305 38.3014 286.204 -144.006 -477.277 11.2007 175.331 -135.35 -279.879 PRESSAVG: 43458500 7.32663 -6.75046 -2.96126 -6.75046 8.39527 21.3846 -2.96126 21.3846 58.9696 GPRESSAVG: 43458500 6.67848 -7.90882 -3.10724 -6.38619 7.6909 20.9313 -2.88717 21.753 58.0467 TIMING: 43458500 CPU: 8395.63, 0.00857963/step Wall: 8395.63, 0.00857963/step, 15.5899 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43458500 1851.6130 10400.4468 6851.1001 75.8764 -67768.7861 -655.9966 0.0000 0.0000 21988.7466 -27256.9997 310.7821 -49245.7463 -27078.0047 311.0781 -491.4862 -505.8202 311931.4971 24.8972 24.1387 PRESSURE: 43459000 114.525 0.825546 330.824 0.825546 855.111 559.206 330.824 559.206 689.352 GPRESSURE: 43459000 239.233 22.3826 346.483 99.7321 828.988 535.411 77.6584 452.205 680.534 PRESSAVG: 43459000 -27.0114 7.50892 4.56054 7.50892 31.5325 59.2622 4.56054 59.2622 27.6186 GPRESSAVG: 43459000 -26.8171 7.29946 4.40209 10.0338 32.6879 60.4996 3.2583 59.9975 28.2545 TIMING: 43459000 CPU: 8399.92, 0.00856818/step Wall: 8399.92, 0.00856818/step, 15.5679 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43459000 1867.8083 10313.7447 6880.5165 76.6187 -68177.0377 -333.5089 0.0000 0.0000 21928.9905 -27442.8679 309.9375 -49371.8584 -27273.1610 310.2673 552.9959 582.9183 310498.5835 10.7133 11.3751 LDB: ============= START OF LOAD BALANCING ============== 8402.74 LDB: ============== END OF LOAD BALANCING =============== 8402.74 LDB: =============== DONE WITH MIGRATION ================ 8402.74 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8403.09 LDB: Largest compute 89 load 0.041860 is 14.0% of average load 0.300048 LDB: Average compute 0.010246 is 3.4% of average load 0.300048 LDB: TIME 8403.09 LOAD: AVG 0.300048 MAX 0.337626 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8403.09 LOAD: AVG 0.300048 MAX 0.337626 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8403.1 LOAD: AVG 0.300048 MAX 0.316377 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8403.1 LDB: =============== DONE WITH MIGRATION ================ 8403.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43459500 70.5458 -228.062 384.555 -228.062 631.778 -67.0157 384.555 -67.0157 43.2507 GPRESSURE: 43459500 161.89 -41.0543 510.872 29.3532 567.228 90.3308 282.783 -56.8142 11.0598 PRESSAVG: 43459500 22.5698 30.9818 -8.38114 30.9818 -32.5066 62.1327 -8.38114 62.1327 28.774 GPRESSAVG: 43459500 21.9596 28.798 -5.80717 31.7157 -32.4735 62.7255 -9.27601 62.3828 29.8522 TIMING: 43459500 CPU: 8404.22, 0.008601/step Wall: 8404.22, 0.008601/step, 15.6263 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43459500 1860.7500 10339.5694 6806.6848 92.5340 -67687.7845 -584.6491 0.0000 0.0000 21857.1450 -27315.7506 308.9221 -49172.8956 -27145.2670 309.7046 248.5249 246.7258 311245.2244 6.2791 6.4461 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 -52.2816 382.143 -549.217 382.143 -447.143 268.336 -549.217 268.336 -736.707 GPRESSURE: 43460000 -155.854 153.438 -439.689 223.163 -528.475 291.844 -540.238 173.658 -463.903 PRESSAVG: 43460000 15.3562 40.8709 -33.4858 40.8709 16.8352 -32.3607 -33.4858 -32.3607 -4.28394 GPRESSAVG: 43460000 16.3986 41.8622 -34.0312 39.9017 18.4209 -32.9646 -31.8323 -30.2024 -5.51762 TIMING: 43460000 CPU: 8408.46, 0.00849524/step Wall: 8408.46, 0.00849524/step, 15.433 hours remaining, 3850.585938 MB of memory 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 1888.6229 10394.3502 6896.4904 72.1379 -67384.0812 -719.7200 0.0000 0.0000 22012.7282 -26839.4715 311.1210 -48852.1997 -26678.1336 310.8438 -412.0440 -382.7439 312611.1312 9.3025 9.7673 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43460000 PRESSURE: 43460500 547.487 -38.0885 -12.9776 -38.0885 -204.197 -110.169 -12.9776 -110.169 63.5783 GPRESSURE: 43460500 595.362 116.722 -25.9776 -104.973 -170.528 -77.4958 -15.2228 -206.716 9.92186 PRESSAVG: 43460500 13.3882 4.34595 7.14427 4.34595 -17.8101 -22.081 7.14427 -22.081 -2.62122 GPRESSAVG: 43460500 13.5985 4.24882 6.32351 3.74162 -16.167 -21.1251 6.42246 -23.1989 -2.90843 TIMING: 43460500 CPU: 8412.7, 0.00847662/step Wall: 8412.7, 0.00847662/step, 15.398 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43460500 1867.8447 10264.0293 6906.9572 91.5019 -67666.3428 -582.1331 0.0000 0.0000 22012.5657 -27105.5769 311.1187 -49118.1426 -26938.6032 312.0802 135.6228 144.9187 312053.0862 -2.3477 -1.8256 LDB: ============= START OF LOAD BALANCING ============== 8416.37 LDB: ============== END OF LOAD BALANCING =============== 8416.37 LDB: =============== DONE WITH MIGRATION ================ 8416.37 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8416.71 LDB: Largest compute 2942 load 0.044339 is 14.8% of average load 0.298702 LDB: Average compute 0.010176 is 3.4% of average load 0.298702 LDB: TIME 8416.72 LOAD: AVG 0.298702 MAX 0.32285 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8416.72 LOAD: AVG 0.298702 MAX 0.32285 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8416.72 LOAD: AVG 0.298702 MAX 0.315098 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8416.72 LDB: =============== DONE WITH MIGRATION ================ 8416.73 Info: useSync: 1 useProxySync: 0 PRESSURE: 43461000 4.41408 -83.9134 8.18975 -83.9134 -33.3101 39.1871 8.18975 39.1871 63.5148 GPRESSURE: 43461000 -26.0883 -230.533 -22.9732 65.3066 27.8963 126.569 157.728 49.4655 58.0616 PRESSAVG: 43461000 -32.0859 22.8952 20.0368 22.8952 21.9323 55.7611 20.0368 55.7611 16.3301 GPRESSAVG: 43461000 -32.3439 24.8884 20.0613 22.5807 20.2835 55.9866 20.5867 55.227 15.5449 TIMING: 43461000 CPU: 8416.97, 0.0085331/step Wall: 8416.97, 0.0085331/step, 15.4994 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43461000 1933.2964 10300.6020 6869.0663 94.5737 -67927.3004 -462.3304 0.0000 0.0000 22019.2078 -27172.8846 311.2126 -49192.0924 -27001.5999 310.0908 11.5396 19.9565 311936.9144 2.0588 1.1615 PRESSURE: 43461500 551.828 -237.369 -181.289 -237.369 193.975 -88.685 -181.289 -88.685 524.586 GPRESSURE: 43461500 457.258 -36.3619 -225.593 -155.786 123.93 109.561 94.9587 -138.502 769.365 PRESSAVG: 43461500 -42.2525 -30.587 -8.57262 -30.587 -68.3404 34.3362 -8.57262 34.3362 -7.09402 GPRESSAVG: 43461500 -40.877 -30.553 -8.05789 -29.2057 -67.9416 33.228 -8.68591 34.9914 -5.30541 TIMING: 43461500 CPU: 8421.22, 0.00849707/step Wall: 8421.22, 0.00849707/step, 15.4328 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43461500 1892.9391 10405.5675 6860.0470 83.8220 -68110.7748 -363.7045 0.0000 0.0000 22070.0120 -27162.0917 311.9307 -49232.1037 -26997.5492 311.5164 423.4628 450.1842 310989.6195 -39.2290 -38.0413 PRESSURE: 43462000 176.971 368.321 62.1441 368.321 202.79 320.83 62.1441 320.83 -88.104 GPRESSURE: 43462000 402.569 224.732 -49.6402 199.886 156.078 367.582 52.5167 155.676 -233.968 PRESSAVG: 43462000 27.4283 21.4243 17.8535 21.4243 -17.0178 23.0158 17.8535 23.0158 2.79309 GPRESSAVG: 43462000 28.8495 21.5155 17.3254 21.9833 -17.1887 22.7286 15.7551 24.6392 0.701742 TIMING: 43462000 CPU: 8425.48, 0.0085216/step Wall: 8425.48, 0.0085216/step, 15.4762 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43462000 1838.0020 10348.8085 6862.0969 73.0800 -67988.6550 -434.8485 0.0000 0.0000 21971.8933 -27329.6227 310.5439 -49301.5160 -27157.0857 310.7199 97.2190 108.2264 312079.2083 4.4012 4.1208 LDB: ============= START OF LOAD BALANCING ============== 8430 LDB: ============== END OF LOAD BALANCING =============== 8430 LDB: =============== DONE WITH MIGRATION ================ 8430 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8430.35 LDB: Largest compute 2942 load 0.039941 is 13.3% of average load 0.301354 LDB: Average compute 0.010230 is 3.4% of average load 0.301354 LDB: TIME 8430.35 LOAD: AVG 0.301354 MAX 0.328665 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8430.35 LOAD: AVG 0.301354 MAX 0.328665 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8430.36 LOAD: AVG 0.301354 MAX 0.317732 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8430.36 LDB: =============== DONE WITH MIGRATION ================ 8430.36 Info: useSync: 1 useProxySync: 0 PRESSURE: 43462500 181.734 -62.4739 133.488 -62.4739 445.23 -81.7419 133.488 -81.7419 -897.318 GPRESSURE: 43462500 116.929 -99.885 -13.387 -129.895 307.081 139.114 166.943 -94.7303 -743.406 PRESSAVG: 43462500 49.9128 10.506 -34.552 10.506 -9.2088 -55.0461 -34.552 -55.0461 -1.68593 GPRESSAVG: 43462500 46.9595 9.28959 -34.5207 10.4934 -7.32665 -56.2295 -34.0628 -56.245 -2.2588 TIMING: 43462500 CPU: 8429.75, 0.00854732/step Wall: 8429.75, 0.00854732/step, 15.5217 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43462500 1903.0549 10413.8667 6853.5332 79.7927 -67779.3564 -595.7245 0.0000 0.0000 21993.2307 -27131.6028 310.8455 -49124.8334 -26954.6515 310.6603 -90.1177 -106.4654 311337.0437 13.0060 12.4580 PRESSURE: 43463000 -291.819 -196.218 -205.22 -196.218 -45.1335 192.817 -205.22 192.817 -4.53089 GPRESSURE: 43463000 -115.635 -336.986 -272.429 -240.837 40.9441 231.13 -64.2446 145.312 -147.087 PRESSAVG: 43463000 -55.406 -18.714 -48.1336 -18.714 22.495 53.0799 -48.1336 53.0799 -9.31145 GPRESSAVG: 43463000 -54.8845 -16.2431 -49.1407 -18.2021 24.0765 52.3682 -47.437 53.0877 -9.67804 TIMING: 43463000 CPU: 8434.04, 0.00857863/step Wall: 8434.04, 0.00857863/step, 15.5774 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43463000 1885.9206 10268.3579 6824.8564 73.7824 -67835.4461 -635.5234 0.0000 0.0000 22033.3330 -27384.7192 311.4123 -49418.0522 -27209.1762 310.5781 -113.8279 -73.9261 311241.0935 -14.0741 -13.4953 PRESSURE: 43463500 574.54 -118.956 -252.264 -118.956 122.28 56.5412 -252.264 56.5412 -318.445 GPRESSURE: 43463500 459.055 -54.0231 -224.264 -88.334 259.68 40.9439 -119.731 206.462 -253.432 PRESSAVG: 43463500 -16.4442 31.6518 -44.3967 31.6518 -8.15546 59.8739 -44.3967 59.8739 -21.3763 GPRESSAVG: 43463500 -16.0602 32.4058 -44.7977 30.8533 -9.61949 60.2583 -45.9104 61.778 -19.8629 TIMING: 43463500 CPU: 8438.29, 0.0084925/step Wall: 8438.29, 0.0084925/step, 15.4198 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43463500 1847.3096 10345.1821 6853.5980 87.0522 -67735.3533 -520.3051 0.0000 0.0000 21809.3719 -27313.1444 308.2469 -49122.5164 -27142.7278 309.5882 126.1250 155.1011 312934.0961 -15.3253 -15.1809 LDB: ============= START OF LOAD BALANCING ============== 8443.66 LDB: ============== END OF LOAD BALANCING =============== 8443.66 LDB: =============== DONE WITH MIGRATION ================ 8443.66 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8444 LDB: Largest compute 1282 load 0.042327 is 14.0% of average load 0.301305 LDB: Average compute 0.010249 is 3.4% of average load 0.301305 LDB: TIME 8444.01 LOAD: AVG 0.301305 MAX 0.325274 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8444.01 LOAD: AVG 0.301305 MAX 0.325274 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8444.01 LOAD: AVG 0.301305 MAX 0.31769 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8444.01 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8444.02 PRESSURE: 43464000 -292.98 -148.924 -126.35 -148.924 -219.328 -121.286 -126.35 -121.286 25.5167 GPRESSURE: 43464000 -417.992 -205.896 -340.259 -89.2344 -217.993 -261.035 40.7826 -125.358 147.01 PRESSAVG: 43464000 -9.7509 -8.50286 -13.5333 -8.50286 -51.1558 -6.22216 -13.5333 -6.22216 9.0228 GPRESSAVG: 43464000 -9.61386 -5.67799 -11.7143 -7.6293 -52.3106 -6.23765 -12.8212 -7.81224 7.88549 TIMING: 43464000 CPU: 8442.55, 0.00853223/step Wall: 8442.55, 0.00853223/step, 15.4907 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43464000 1819.4245 10284.6919 6816.7201 81.6362 -67765.5908 -559.8152 0.0000 0.0000 21939.2192 -27383.7141 310.0821 -49322.9333 -27210.8563 309.1372 -162.2636 -162.9914 311579.5315 -17.2946 -18.0130 PRESSURE: 43464500 272.805 93.3128 -2.67477 93.3128 803.048 -138.898 -2.67477 -138.898 90.1484 GPRESSURE: 43464500 226.229 109.101 -201.065 147.538 817.232 -321.822 -62.2288 31.6736 118 PRESSAVG: 43464500 30.1004 13.7868 -78.5873 13.7868 -7.51883 54.895 -78.5873 54.895 21.3663 GPRESSAVG: 43464500 32.2766 13.4069 -81.1688 14.168 -8.01998 55.2185 -78.0529 57.5624 21.0145 TIMING: 43464500 CPU: 8446.8, 0.00849036/step Wall: 8446.8, 0.00849036/step, 15.4135 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43464500 1855.9399 10401.3376 6822.4530 83.1393 -67535.7057 -682.2317 0.0000 0.0000 22063.7592 -26991.3083 311.8423 -49055.0675 -26826.6051 310.7861 388.6670 387.1539 310520.2068 14.6493 15.0904 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: 43465000 -114.407 -94.7904 -39.9398 -94.7904 -92.8615 239.206 -39.9398 239.206 792.981 GPRESSURE: 43465000 138.836 -198.046 -14.0898 -1.73178 -235.021 354.812 -136.931 91.2538 727.823 PRESSAVG: 43465000 17.9071 4.65049 -49.5811 4.65049 6.66514 -52.1974 -49.5811 -52.1974 -2.01586 GPRESSAVG: 43465000 17.1565 6.50533 -48.6498 3.81882 9.93919 -52.4843 -52.0394 -52.5594 -2.82116 TIMING: 43465000 CPU: 8451.07, 0.00853758/step Wall: 8451.07, 0.00853758/step, 15.4981 hours remaining, 3850.585938 MB of memory 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 1844.3013 10290.8809 6845.5134 83.0083 -67919.6411 -504.8292 0.0000 0.0000 21958.0369 -27402.7295 310.3480 -49360.7664 -27230.0750 311.1489 195.2376 210.5464 309787.8396 7.5188 8.0915 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43465000 PRESSURE: 43465500 -589.321 -17.8405 -216.696 -17.8405 -129.997 566.251 -216.696 566.251 -691.257 GPRESSURE: 43465500 -544.334 84.9676 -52.5339 -102.396 -128.565 293.137 -265.891 520.433 -704.554 PRESSAVG: 43465500 85.6195 -7.40017 -10.6073 -7.40017 -72.0838 35.4106 -10.6073 35.4106 -25.2714 GPRESSAVG: 43465500 86.129 -5.2422 -8.96646 -9.16269 -71.5987 35.1871 -9.27828 36.3533 -26.3921 TIMING: 43465500 CPU: 8455.33, 0.00851611/step Wall: 8455.33, 0.0085161/step, 15.4579 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43465500 1828.3418 10355.8263 6863.2453 87.1571 -67677.4287 -720.0561 0.0000 0.0000 21972.4220 -27290.4924 310.5514 -49262.9144 -27119.9501 309.5634 -470.1917 -459.1508 311151.8737 -3.9119 -3.9539 LDB: ============= START OF LOAD BALANCING ============== 8457.3 LDB: ============== END OF LOAD BALANCING =============== 8457.3 LDB: =============== DONE WITH MIGRATION ================ 8457.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8457.64 LDB: Largest compute 1282 load 0.040788 is 13.5% of average load 0.301696 LDB: Average compute 0.010246 is 3.4% of average load 0.301696 LDB: TIME 8457.64 LOAD: AVG 0.301696 MAX 0.323651 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8457.65 LOAD: AVG 0.301696 MAX 0.323651 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8457.65 LOAD: AVG 0.301696 MAX 0.317948 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8457.65 LDB: =============== DONE WITH MIGRATION ================ 8457.65 Info: useSync: 1 useProxySync: 0 PRESSURE: 43466000 342.114 -18.0011 121.011 -18.0011 56.6248 120.202 121.011 120.202 534.64 GPRESSURE: 43466000 340.231 84.2679 114.148 113.073 474.526 242.369 165.148 271.215 196.082 PRESSAVG: 43466000 63.8098 -3.83482 35.5027 -3.83482 -4.45692 -43.8758 35.5027 -43.8758 -8.36058 GPRESSAVG: 43466000 61.9849 -4.88815 33.88 -4.40049 -5.06725 -46.5172 35.3124 -44.1951 -7.7612 TIMING: 43466000 CPU: 8459.59, 0.00852403/step Wall: 8459.59, 0.00852403/step, 15.4711 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43466000 1899.2513 10426.7247 6860.1865 97.7202 -67674.2562 -588.8353 0.0000 0.0000 21898.5929 -27080.6158 309.5079 -48979.2087 -26912.0445 311.2722 311.1262 336.9462 309489.2733 16.9974 16.3855 PRESSURE: 43466500 -152.527 -164.208 -151.554 -164.208 -781.28 27.4566 -151.554 27.4566 -104.471 GPRESSURE: 43466500 -213.489 -150.462 -171.681 -282.426 -658.277 -11.0954 -399.203 61.574 -76.1252 PRESSAVG: 43466500 20.3034 26.667 -15.6434 26.667 -61.3125 -24.485 -15.6434 -24.485 -3.23637 GPRESSAVG: 43466500 21.1546 25.6342 -14.4531 27.7625 -61.8182 -23.7962 -14.8407 -24.6026 -3.33877 TIMING: 43466500 CPU: 8463.83, 0.00849395/step Wall: 8463.83, 0.00849395/step, 15.4153 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43466500 1895.7181 10320.9433 6928.1808 95.7692 -67824.1125 -689.7392 0.0000 0.0000 21965.0747 -27308.1656 310.4475 -49273.2402 -27130.0464 309.7537 -346.0928 -315.9638 310574.1884 -14.7485 -14.6674 PRESSURE: 43467000 322.91 167.97 249.295 167.97 -241.595 269.132 249.295 269.132 -837.823 GPRESSURE: 43467000 149.433 318.147 217.472 -64.6046 -137.581 232.516 395.177 120.453 -689.29 PRESSAVG: 43467000 58.8969 21.1952 -15.4667 21.1952 -71.0694 -6.39269 -15.4667 -6.39269 2.12273 GPRESSAVG: 43467000 58.0006 20.433 -15.5361 20.2632 -70.9144 -8.13617 -13.8997 -8.589 2.26561 TIMING: 43467000 CPU: 8468.07, 0.00847004/step Wall: 8468.07, 0.00847004/step, 15.3708 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43467000 1888.5190 10415.0493 6825.0457 92.1941 -67852.3078 -581.8073 0.0000 0.0000 21747.1448 -27466.1624 307.3674 -49213.3072 -27292.9559 309.9465 -252.1693 -225.8129 310972.8974 -3.3499 -3.5494 LDB: ============= START OF LOAD BALANCING ============== 8470.88 LDB: ============== END OF LOAD BALANCING =============== 8470.89 LDB: =============== DONE WITH MIGRATION ================ 8470.89 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8471.23 LDB: Largest compute 3238 load 0.041660 is 13.9% of average load 0.300462 LDB: Average compute 0.010236 is 3.4% of average load 0.300462 LDB: TIME 8471.23 LOAD: AVG 0.300462 MAX 0.324764 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8471.23 LOAD: AVG 0.300462 MAX 0.324764 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8471.23 LOAD: AVG 0.300462 MAX 0.316895 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8471.24 LDB: =============== DONE WITH MIGRATION ================ 8471.24 Info: useSync: 1 useProxySync: 0 PRESSURE: 43467500 -561.015 -173.815 194.783 -173.815 -40.7099 -265.61 194.783 -265.61 -430.258 GPRESSURE: 43467500 -513.608 -169.509 17.6003 -68.674 -203.064 -210.4 68.4894 -262.537 -335.939 PRESSAVG: 43467500 15.2294 50.7531 -34.8697 50.7531 -7.7836 -17.1902 -34.8697 -17.1902 18.8393 GPRESSAVG: 43467500 14.4765 51.1723 -34.1404 53.0929 -7.1834 -17.9792 -37.1453 -15.2873 18.7889 TIMING: 43467500 CPU: 8472.32, 0.00849844/step Wall: 8472.32, 0.00849844/step, 15.4211 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43467500 1862.4441 10395.3300 6878.2374 82.3990 -67681.1468 -889.3818 0.0000 0.0000 21980.4103 -27371.7077 310.6643 -49352.1180 -27208.5986 309.2329 -343.9941 -350.8703 312243.2682 8.7617 8.6940 PRESSURE: 43468000 123.833 73.2845 40.4943 73.2845 -291.138 -141.426 40.4943 -141.426 -409.226 GPRESSURE: 43468000 173.395 87.0906 102.422 67.2448 -478.939 -221.724 -35.02 43.7894 -177.8 PRESSAVG: 43468000 59.7542 -15.7613 -35.8752 -15.7613 10.383 10.765 -35.8752 10.765 16.6407 GPRESSAVG: 43468000 60.9501 -16.5599 -35.3741 -16.0806 11.5649 12.4754 -35.961 13.5022 17.9158 TIMING: 43468000 CPU: 8476.56, 0.00849276/step Wall: 8476.56, 0.00849276/step, 15.4096 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43468000 1883.6703 10353.4803 6835.2456 80.3361 -67768.6691 -619.9677 0.0000 0.0000 21837.4495 -27398.4550 308.6437 -49235.9045 -27219.9409 309.7871 -192.1769 -161.1144 311672.8669 28.9260 30.1436 PRESSURE: 43468500 83.8931 209.133 312.973 209.133 -454.028 4.68019 312.973 4.68019 225.357 GPRESSURE: 43468500 249.935 -2.30561 406.637 145.519 -447.409 -3.45785 376.44 -82.3831 112.206 PRESSAVG: 43468500 79.4344 47.7158 -39.0315 47.7158 -42.5881 2.42717 -39.0315 2.42717 -8.03738 GPRESSAVG: 43468500 79.1846 48.1475 -37.0201 46.7211 -44.3111 3.22291 -36.1349 0.912019 -7.55944 TIMING: 43468500 CPU: 8480.79, 0.00844874/step Wall: 8480.79, 0.00844874/step, 15.3286 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43468500 1860.6164 10528.8749 6826.5142 72.7220 -67924.3792 -353.2677 0.0000 0.0000 21712.5027 -27276.4168 306.8777 -48988.9195 -27108.3360 309.8494 -48.2590 -28.4227 311516.4464 9.6030 9.1047 LDB: ============= START OF LOAD BALANCING ============== 8484.45 LDB: ============== END OF LOAD BALANCING =============== 8484.45 LDB: =============== DONE WITH MIGRATION ================ 8484.45 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8484.79 LDB: Largest compute 145 load 0.043180 is 14.4% of average load 0.299961 LDB: Average compute 0.010236 is 3.4% of average load 0.299961 LDB: TIME 8484.79 LOAD: AVG 0.299961 MAX 0.329579 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8484.8 LOAD: AVG 0.299961 MAX 0.329579 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8484.8 LOAD: AVG 0.299961 MAX 0.31608 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8484.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8484.8 PRESSURE: 43469000 -410.184 168.722 30.9741 168.722 -493.967 -77.2196 30.9741 -77.2196 -178.152 GPRESSURE: 43469000 -476.599 98.7992 -131.273 -11.5059 -412.963 -119.702 -49.7452 -126.894 -197.042 PRESSAVG: 43469000 42.6682 62.6321 11.4752 62.6321 -60.2353 32.1645 11.4752 32.1645 -10.5881 GPRESSAVG: 43469000 44.0977 63.8256 11.7939 62.0222 -60.5796 29.0556 11.2692 32.0949 -10.1396 TIMING: 43469000 CPU: 8485.04, 0.00849738/step Wall: 8485.04, 0.00849738/step, 15.4157 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43469000 1853.3471 10356.7083 6881.8337 78.1456 -67421.8342 -848.6307 0.0000 0.0000 21881.9228 -27218.5075 309.2723 -49100.4303 -27047.4980 310.2941 -360.7678 -362.2013 312424.5958 -9.3851 -8.8738 PRESSURE: 43469500 98.8759 23.3302 -125.61 23.3302 -695.859 -247.594 -125.61 -247.594 -344.267 GPRESSURE: 43469500 -88.1104 -39.001 -72.6254 22.8389 -544.881 -215.419 -115.546 -218.439 -248.628 PRESSAVG: 43469500 29.3447 -7.49981 -3.69888 -7.49981 -6.49283 17.4374 -3.69888 17.4374 -8.66081 GPRESSAVG: 43469500 28.539 -9.52822 -2.81181 -7.49786 -5.21851 17.6477 -4.21235 15.7401 -9.04988 TIMING: 43469500 CPU: 8489.28, 0.0084933/step Wall: 8489.28, 0.0084933/step, 15.4071 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43469500 1898.5379 10438.7094 6890.7762 77.1557 -67914.1572 -537.2536 0.0000 0.0000 22213.7422 -26932.4893 313.9621 -49146.2315 -26761.7182 311.6848 -313.7500 -293.8731 312045.1151 4.7303 4.7569 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: 43470000 -631.791 -166.239 -372.231 -166.239 -222.512 -100.211 -372.231 -100.211 -304.713 GPRESSURE: 43470000 -482.738 9.5017 -342.881 -7.71021 -316.358 -179.22 -275.609 -201.583 -278.677 PRESSAVG: 43470000 56.6672 0.814337 13.7383 0.814337 -44.0845 40.52 13.7383 40.52 15.7744 GPRESSAVG: 43470000 56.9556 1.85694 13.5606 1.49184 -44.3706 40.1143 14.2825 40.8204 14.8745 TIMING: 43470000 CPU: 8493.52, 0.00847795/step Wall: 8493.52, 0.00847795/step, 15.3781 hours remaining, 3850.585938 MB of memory 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 1911.0578 10377.4618 6853.0008 95.3365 -67736.2591 -587.7472 0.0000 0.0000 21927.4041 -27159.7452 309.9151 -49087.1493 -26998.4509 311.9782 -386.3387 -359.2579 311376.8378 9.4524 9.1532 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43470000 LDB: ============= START OF LOAD BALANCING ============== 8498.04 LDB: ============== END OF LOAD BALANCING =============== 8498.04 LDB: =============== DONE WITH MIGRATION ================ 8498.04 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8498.38 LDB: Largest compute 145 load 0.042040 is 14.0% of average load 0.300225 LDB: Average compute 0.010239 is 3.4% of average load 0.300225 LDB: TIME 8498.38 LOAD: AVG 0.300225 MAX 0.327259 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8498.39 LOAD: AVG 0.300225 MAX 0.327259 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8498.39 LOAD: AVG 0.300225 MAX 0.316377 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8498.39 LDB: =============== DONE WITH MIGRATION ================ 8498.39 Info: useSync: 1 useProxySync: 0 PRESSURE: 43470500 4.63454 54.5861 37.0371 54.5861 231.628 -73.8751 37.0371 -73.8751 163.338 GPRESSURE: 43470500 162.511 -45.8679 26.9204 195.588 191.515 -39.7134 -31.8831 -259.253 65.1379 PRESSAVG: 43470500 -5.02247 28.9172 44.5791 28.9172 -87.9062 -3.53283 44.5791 -3.53283 0.0999169 GPRESSAVG: 43470500 -6.13935 28.3312 44.1913 27.2801 -87.3837 -2.86862 41.2621 -3.8203 1.23712 TIMING: 43470500 CPU: 8497.78, 0.00851882/step Wall: 8497.78, 0.00851882/step, 15.451 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43470500 1875.0809 10413.6853 6849.0293 91.5472 -67689.3930 -596.1828 0.0000 0.0000 21760.3486 -27295.8845 307.5540 -49056.2330 -27135.9306 310.9090 133.2001 139.7214 312375.7981 -30.9429 -30.7620 PRESSURE: 43471000 -241.589 -9.51494 348.419 -9.51494 -838.167 -461.16 348.419 -461.16 -728.032 GPRESSURE: 43471000 -258.342 -139.164 295.715 -10.0611 -809.449 -305.027 217.645 -459.123 -667.897 PRESSAVG: 43471000 2.22388 5.77235 32.3499 5.77235 -76.6166 -27.0667 32.3499 -27.0667 -16.2042 GPRESSAVG: 43471000 4.40827 6.82951 32.0405 5.47905 -76.8772 -25.4474 33.2455 -26.1576 -16.1694 TIMING: 43471000 CPU: 8502.03, 0.00849969/step Wall: 8502.03, 0.00849969/step, 15.4151 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43471000 1921.7728 10313.7305 6786.3089 87.2866 -67831.6337 -660.0580 0.0000 0.0000 22022.8251 -27359.7678 311.2637 -49382.5929 -27189.1836 310.5336 -602.5960 -578.5626 311772.0110 -30.1990 -29.5461 PRESSURE: 43471500 -291.777 -100.629 -224.077 -100.629 -615.903 212.839 -224.077 212.839 -200.724 GPRESSURE: 43471500 -305.026 37.5071 -253.311 -258.981 -557.721 293.02 0.0483211 330.586 -186.135 PRESSAVG: 43471500 45.6288 8.03102 62.1364 8.03102 11.0117 -17.4669 62.1364 -17.4669 -8.24827 GPRESSAVG: 43471500 44.1159 8.91489 63.495 7.47122 13.9901 -17.4541 61.4365 -17.6055 -8.64913 TIMING: 43471500 CPU: 8506.29, 0.00851002/step Wall: 8506.29, 0.00851002/step, 15.4327 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43471500 1842.1205 10294.6580 6823.1855 79.4190 -67841.4134 -737.3758 0.0000 0.0000 21941.3028 -27598.1035 310.1115 -49539.4063 -27421.2427 309.3500 -369.4680 -349.6276 311797.9811 16.1307 16.4856 LDB: ============= START OF LOAD BALANCING ============== 8511.65 LDB: ============== END OF LOAD BALANCING =============== 8511.65 LDB: =============== DONE WITH MIGRATION ================ 8511.65 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8512 LDB: Largest compute 1194 load 0.042007 is 14.0% of average load 0.300881 LDB: Average compute 0.010239 is 3.4% of average load 0.300881 LDB: TIME 8512 LOAD: AVG 0.300881 MAX 0.332731 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8512 LOAD: AVG 0.300881 MAX 0.332731 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8512 LOAD: AVG 0.300881 MAX 0.317153 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8512.01 LDB: =============== DONE WITH MIGRATION ================ 8512.01 Info: useSync: 1 useProxySync: 0 PRESSURE: 43472000 146.533 -241.249 -301.381 -241.249 200.079 -406.015 -301.381 -406.015 56.5787 GPRESSURE: 43472000 228.689 -143.24 -132.8 -61.5469 108.025 -280.872 -249.562 -417.001 104.397 PRESSAVG: 43472000 -45.4361 16.4419 35.2059 16.4419 29.3252 54.2669 35.2059 54.2669 6.53754 GPRESSAVG: 43472000 -43.6648 17.4778 34.669 17.6036 27.3785 53.6172 35.9302 52.381 7.05341 TIMING: 43472000 CPU: 8510.55, 0.00852125/step Wall: 8510.55, 0.00852125/step, 15.4519 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43472000 1797.7693 10296.3008 6855.3909 77.7675 -68059.4951 -533.5219 0.0000 0.0000 22006.8020 -27558.9865 311.0373 -49565.7885 -27388.7586 308.4663 134.3969 147.0370 309900.3666 -3.1911 -3.0776 PRESSURE: 43472500 292.709 -22.4286 250.229 -22.4286 448.762 312.367 250.229 312.367 452.356 GPRESSURE: 43472500 217.496 47.2261 162.826 -250.339 360.18 324.153 170.7 86.1629 607.905 PRESSAVG: 43472500 29.9513 -40.6939 4.70027 -40.6939 -21.0845 42.0785 4.70027 42.0785 -17.251 GPRESSAVG: 43472500 30.0089 -39.9263 3.52053 -41.8208 -21.6994 44.3507 5.29115 45.0704 -18.5309 TIMING: 43472500 CPU: 8514.79, 0.00848799/step Wall: 8514.79, 0.00848799/step, 15.3904 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43472500 1875.6691 10279.2064 6835.3119 78.1199 -67858.8093 -593.1173 0.0000 0.0000 21963.4969 -27420.1224 310.4252 -49383.6193 -27248.6887 309.4204 397.9423 395.1939 311137.9998 -2.7947 -3.4071 PRESSURE: 43473000 203.347 -219.465 99.2297 -219.465 710.836 -197.744 99.2297 -197.744 -305.597 GPRESSURE: 43473000 76.8708 -1.50101 82.2093 -221.789 767.476 -125.5 35.0771 -319.221 -209.69 PRESSAVG: 43473000 40.0166 -18.604 40.5049 -18.604 -73.7114 -9.7443 40.5049 -9.7443 10.4732 GPRESSAVG: 43473000 40.308 -19.0184 41.4136 -18.737 -74.1455 -10.3157 42.1932 -8.47643 11.5209 TIMING: 43473000 CPU: 8519.04, 0.0084956/step Wall: 8519.04, 0.0084956/step, 15.403 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43473000 1857.1188 10392.7142 6867.0062 83.8433 -68014.8314 -318.8368 0.0000 0.0000 21873.3675 -27259.6182 309.1513 -49132.9857 -27092.7240 311.2697 202.8619 211.5522 310831.0959 -7.7405 -7.4388 PRESSURE: 43473500 -615.545 -38.2928 505.308 -38.2928 80.5965 21.975 505.308 21.975 -179.107 GPRESSURE: 43473500 -709.34 -171.692 605.632 241.499 53.677 69.7152 307.945 162.262 -49.4852 PRESSAVG: 43473500 -20.5533 20.0612 41.5798 20.0612 -19.3813 44.6096 41.5798 44.6096 1.74393 GPRESSAVG: 43473500 -19.429 19.3662 39.0782 21.2157 -19.1648 46.1477 42.9447 44.9029 2.54272 TIMING: 43473500 CPU: 8523.28, 0.00848623/step Wall: 8523.28, 0.00848623/step, 15.3848 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43473500 1856.3768 10306.2938 6852.1310 79.1858 -67438.2384 -809.8605 0.0000 0.0000 22019.8681 -27134.2434 311.2219 -49154.1116 -26965.3887 310.3812 -238.0185 -235.0494 312329.2017 -12.7302 -12.0170 LDB: ============= START OF LOAD BALANCING ============== 8525.25 LDB: ============== END OF LOAD BALANCING =============== 8525.25 LDB: =============== DONE WITH MIGRATION ================ 8525.26 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8525.59 LDB: Largest compute 145 load 0.044191 is 14.7% of average load 0.300145 LDB: Average compute 0.010223 is 3.4% of average load 0.300145 LDB: TIME 8525.6 LOAD: AVG 0.300145 MAX 0.323227 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8525.6 LOAD: AVG 0.300145 MAX 0.323227 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8525.6 LOAD: AVG 0.300145 MAX 0.316614 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8525.6 LDB: =============== DONE WITH MIGRATION ================ 8525.61 Info: useSync: 1 useProxySync: 0 PRESSURE: 43474000 -155.869 96.7932 -38.9423 96.7932 284.955 -30.2098 -38.9423 -30.2098 -441.255 GPRESSURE: 43474000 -184.251 49.7002 102.679 83.5084 416.648 125.312 32.8305 -90.9932 -462.431 PRESSAVG: 43474000 61.1752 3.02535 -51.7341 3.02535 -27.4988 33.4899 -51.7341 33.4899 17.8767 GPRESSAVG: 43474000 61.456 3.57379 -51.894 1.67647 -29.3354 34.3176 -53.3567 34.0323 17.8256 TIMING: 43474000 CPU: 8527.55, 0.00853808/step Wall: 8527.55, 0.00853808/step, 15.4776 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43474000 1892.9696 10494.1945 6776.5572 78.8998 -67628.8279 -629.2842 0.0000 0.0000 21729.0621 -27286.4289 307.1118 -49015.4910 -27127.4221 311.3086 -104.0562 -76.6777 311459.5931 17.1844 16.6487 PRESSURE: 43474500 144.8 -206.294 147.765 -206.294 -224.518 133.38 147.765 133.38 -144.048 GPRESSURE: 43474500 162.397 -157.247 127.206 -164.887 -208.286 152.708 -21.1926 98.7547 -66.0482 PRESSAVG: 43474500 45.6556 14.0862 18.6073 14.0862 1.96076 14.604 18.6073 14.604 15.273 GPRESSAVG: 43474500 46.4203 12.6166 15.7599 13.447 0.759345 13.4004 16.392 16.001 16.5989 TIMING: 43474500 CPU: 8531.8, 0.00850411/step Wall: 8531.8, 0.00850411/step, 15.4149 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43474500 1837.7118 10364.1853 6883.5324 90.6122 -67723.8644 -679.4347 0.0000 0.0000 22012.2759 -27214.9815 311.1146 -49227.2574 -27045.3946 310.6516 -74.5886 -37.3125 311239.5502 20.9631 21.2595 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 306.99 99.2414 -114.361 99.2414 -177.475 -139.401 -114.361 -139.401 651.546 GPRESSURE: 43475000 364.277 103.762 25.9622 145.5 18.5227 -169.441 -69.9989 140.189 432.544 PRESSAVG: 43475000 70.0386 72.5713 -4.81662 72.5713 -160.329 48.5486 -4.81662 48.5486 -11.6039 GPRESSAVG: 43475000 69.8295 74.111 -5.60043 70.5523 -158.763 49.5373 -3.34948 48.1068 -12.8516 TIMING: 43475000 CPU: 8536.07, 0.00852316/step Wall: 8536.07, 0.00852316/step, 15.4482 hours remaining, 3850.585938 MB of memory 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 1877.1153 10231.3982 6802.9938 68.6960 -68122.3453 -317.2484 0.0000 0.0000 22103.1428 -27356.2476 312.3989 -49459.3904 -27170.0715 310.0824 260.3535 271.7813 310679.2535 -33.9647 -33.9283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43475000 LDB: ============= START OF LOAD BALANCING ============== 8538.88 LDB: ============== END OF LOAD BALANCING =============== 8538.88 LDB: =============== DONE WITH MIGRATION ================ 8538.89 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8539.23 LDB: Largest compute 145 load 0.039401 is 13.2% of average load 0.299279 LDB: Average compute 0.010219 is 3.4% of average load 0.299279 LDB: TIME 8539.23 LOAD: AVG 0.299279 MAX 0.324253 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8539.23 LOAD: AVG 0.299279 MAX 0.324253 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8539.24 LOAD: AVG 0.299279 MAX 0.315677 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8539.24 LDB: =============== DONE WITH MIGRATION ================ 8539.24 Info: useSync: 1 useProxySync: 0 PRESSURE: 43475500 127.18 175.676 -261.601 175.676 367.236 169.622 -261.601 169.622 247.352 GPRESSURE: 43475500 157.548 -32.1195 -266.515 69.8165 397.176 298.116 -318.476 58.5971 168.436 PRESSAVG: 43475500 40.7336 91.619 -47.0081 91.619 -40.8534 18.3803 -47.0081 18.3803 -4.49899 GPRESSAVG: 43475500 40.3305 90.3621 -47.88 92.2372 -40.6281 17.9718 -47.6944 18.8001 -3.06789 TIMING: 43475500 CPU: 8540.32, 0.00849829/step Wall: 8540.32, 0.00849829/step, 15.402 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43475500 1839.2203 10355.0895 6859.7254 88.5378 -67970.8665 -455.9909 0.0000 0.0000 21911.7062 -27372.5783 309.6932 -49284.2844 -27195.0342 309.8300 247.2558 241.0533 310628.4880 -1.5396 -1.1218 PRESSURE: 43476000 215.716 123.756 291.054 123.756 341.254 42.8773 291.054 42.8773 -162.346 GPRESSURE: 43476000 365.958 229.292 176.721 117.882 340.406 6.76066 299.119 56.3498 -314.114 PRESSAVG: 43476000 52.4247 -15.0647 -21.0505 -15.0647 -46.5344 19.433 -21.0505 19.433 -7.59736 GPRESSAVG: 43476000 53.3224 -13.5884 -21.5992 -15.0855 -47.7295 18.3317 -20.0506 20.9677 -8.43271 TIMING: 43476000 CPU: 8544.58, 0.00852285/step Wall: 8544.58, 0.00852285/step, 15.4453 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43476000 1887.9477 10292.7489 6836.1291 78.4781 -67996.1272 -503.7693 0.0000 0.0000 21874.5193 -27530.0734 309.1676 -49404.5927 -27362.6545 310.1649 131.5413 130.7502 310695.4659 -0.5690 -0.9466 PRESSURE: 43476500 -377.351 -175.555 -440.445 -175.555 -762.635 2.8622 -440.445 2.8622 -679.316 GPRESSURE: 43476500 -466.488 15.8528 -504.23 -272.174 -710.371 -88.6057 -368.491 35.3374 -602.823 PRESSAVG: 43476500 -53.0842 13.012 -8.62776 13.012 22.0118 3.30019 -8.62776 3.30019 11.7623 GPRESSAVG: 43476500 -54.8342 12.8148 -8.46623 13.4634 20.1319 4.00476 -8.60959 3.14298 13.5046 TIMING: 43476500 CPU: 8548.82, 0.00848446/step Wall: 8548.82, 0.00848446/step, 15.3746 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43476500 1876.3908 10295.4425 6868.6285 83.9476 -67744.9555 -837.8505 0.0000 0.0000 21995.6854 -27462.7112 310.8802 -49458.3966 -27285.4958 309.2188 -606.4343 -593.2273 310976.1629 -6.4367 -7.0659 LDB: ============= START OF LOAD BALANCING ============== 8552.49 LDB: ============== END OF LOAD BALANCING =============== 8552.49 LDB: =============== DONE WITH MIGRATION ================ 8552.49 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8552.84 LDB: Largest compute 1150 load 0.041649 is 13.8% of average load 0.300738 LDB: Average compute 0.010265 is 3.4% of average load 0.300738 LDB: TIME 8552.84 LOAD: AVG 0.300738 MAX 0.321337 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8552.84 LOAD: AVG 0.300738 MAX 0.321337 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8552.84 LOAD: AVG 0.300738 MAX 0.317003 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8552.84 LDB: =============== DONE WITH MIGRATION ================ 8552.85 Info: useSync: 1 useProxySync: 0 PRESSURE: 43477000 545.817 -259.942 -27.0974 -259.942 712.03 -61.2864 -27.0974 -61.2864 187.177 GPRESSURE: 43477000 570.424 -285.664 -14.7339 -201.807 562.575 -35.4095 346.826 -92.1051 361.449 PRESSAVG: 43477000 -11.3847 -40.5008 29.7215 -40.5008 33.9475 23.8076 29.7215 23.8076 -13.8232 GPRESSAVG: 43477000 -11.3422 -40.4054 31.2547 -39.315 34.712 21.1274 30.3739 23.7159 -14.3565 TIMING: 43477000 CPU: 8553.09, 0.00854106/step Wall: 8553.09, 0.00854106/step, 15.4759 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43477000 1808.2623 10327.1346 6883.9902 80.2337 -68154.7520 -398.8737 0.0000 0.0000 22033.5879 -27420.4170 311.4159 -49454.0049 -27249.1420 309.0924 481.6749 498.1494 309718.9143 2.9132 3.0045 PRESSURE: 43477500 -297.399 -307.522 144.861 -307.522 31.0094 -296.923 144.861 -296.923 -132.438 GPRESSURE: 43477500 -118.464 -133.274 22.8616 -89.7634 -46.0204 -64.7037 151.292 -297.79 -192.293 PRESSAVG: 43477500 26.0453 31.0276 -9.02459 31.0276 -76.9213 -26.0424 -9.02459 -26.0424 -17.4445 GPRESSAVG: 43477500 27.2705 30.3775 -10.5391 28.5796 -76.2377 -26.2665 -10.282 -24.7387 -17.5169 TIMING: 43477500 CPU: 8557.36, 0.00853647/step Wall: 8557.36, 0.00853647/step, 15.4664 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43477500 1870.8238 10432.6745 6794.3637 83.4919 -67852.8306 -685.1039 0.0000 0.0000 21944.6575 -27411.9230 310.1589 -49356.5805 -27246.5598 310.4710 -132.9425 -118.9257 310838.4280 -22.7735 -22.1614 PRESSURE: 43478000 -405.734 201.38 -109.485 201.38 37.5643 100.841 -109.485 100.841 -1439.09 GPRESSURE: 43478000 -230.889 247.147 -63.0847 -29.3599 -42.424 63.8288 132.966 65.9197 -1415.71 PRESSAVG: 43478000 -23.9446 -39.8863 5.61398 -39.8863 37.887 -20.3219 5.61398 -20.3219 16.202 GPRESSAVG: 43478000 -23.3583 -38.5982 6.51307 -41.7245 37.0583 -18.7718 6.22652 -20.8957 15.9584 TIMING: 43478000 CPU: 8561.64, 0.00856557/step Wall: 8561.64, 0.00856557/step, 15.518 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43478000 1874.3790 10458.4948 6789.8101 82.8982 -67846.7948 -787.9343 0.0000 0.0000 22089.1997 -27339.9472 312.2019 -49429.1469 -27166.6288 310.0139 -602.4197 -563.0091 310902.5642 10.0481 9.8861 LDB: ============= START OF LOAD BALANCING ============== 8566.18 LDB: ============== END OF LOAD BALANCING =============== 8566.18 LDB: =============== DONE WITH MIGRATION ================ 8566.18 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8566.52 LDB: Largest compute 1260 load 0.041746 is 13.8% of average load 0.302427 LDB: Average compute 0.010279 is 3.4% of average load 0.302427 LDB: TIME 8566.53 LOAD: AVG 0.302427 MAX 0.327813 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8566.53 LOAD: AVG 0.302427 MAX 0.327813 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8566.53 LOAD: AVG 0.302427 MAX 0.318733 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8566.53 LDB: =============== DONE WITH MIGRATION ================ 8566.53 Info: useSync: 1 useProxySync: 0 PRESSURE: 43478500 -80.0052 -228.891 -68.073 -228.891 294.998 2.60411 -68.073 2.60411 -4.37451 GPRESSURE: 43478500 -58.9425 -270.959 -67.7132 -163.712 274.373 16.4632 -62.5196 -36.6445 51.7247 PRESSAVG: 43478500 -51.0907 -3.1738 -25.5367 -3.1738 25.3051 -64.9101 -25.5367 -64.9101 -7.11491 GPRESSAVG: 43478500 -52.4307 -4.06521 -25.0151 -1.88816 26.4399 -65.7541 -24.487 -63.7198 -6.5123 TIMING: 43478500 CPU: 8565.92, 0.00856259/step Wall: 8565.92, 0.00856259/step, 15.5114 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43478500 1834.0147 10287.8401 6855.4261 82.9785 -67558.5453 -782.1881 0.0000 0.0000 21938.4354 -27342.0386 310.0710 -49280.4740 -27164.9323 310.6310 70.2062 89.0518 311125.8777 -10.9668 -10.8344 PRESSURE: 43479000 36.3544 -81.2701 -82.8201 -81.2701 -257.302 -67.4705 -82.8201 -67.4705 598.34 GPRESSURE: 43479000 137.065 20.4392 13.8999 -33.1582 -279.936 -85.3126 -41.2981 -146.923 594.121 PRESSAVG: 43479000 -3.72428 1.66169 -25.7138 1.66169 33.3852 35.1415 -25.7138 35.1415 -36.1513 GPRESSAVG: 43479000 -4.58172 1.25865 -25.7463 0.315174 36.1368 35.6609 -26.0501 36.0763 -38.2529 TIMING: 43479000 CPU: 8570.18, 0.00852325/step Wall: 8570.18, 0.00852325/step, 15.4389 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43479000 1893.7714 10300.8269 6871.3670 89.1514 -67766.1016 -715.7704 0.0000 0.0000 21856.6412 -27470.1140 308.9149 -49326.7552 -27298.7718 309.5439 125.7976 150.4164 310299.7533 -2.1635 -2.2326 PRESSURE: 43479500 693.415 -18.6462 -461.053 -18.6462 458.805 -168.999 -461.053 -168.999 461.177 GPRESSURE: 43479500 651.295 -123.514 -521.214 -140.24 591.204 -207.731 -316.424 -60.0768 462.193 PRESSAVG: 43479500 -24.2727 -24.4834 -4.31265 -24.4834 -18.1449 -2.48027 -4.31265 -2.48027 19.7411 GPRESSAVG: 43479500 -23.6331 -24.9356 -3.97911 -23.1084 -17.9175 -3.64365 -5.40879 -1.13114 21.9217 TIMING: 43479500 CPU: 8574.46, 0.00855616/step Wall: 8574.46, 0.00855616/step, 15.4973 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43479500 1869.3089 10306.3127 6857.7155 103.8278 -68116.9291 -379.4331 0.0000 0.0000 22030.1750 -27329.0224 311.3676 -49359.1974 -27154.8928 310.3159 537.7993 568.2310 309900.7733 -7.5588 -6.5430 LDB: ============= START OF LOAD BALANCING ============== 8579.83 LDB: ============== END OF LOAD BALANCING =============== 8579.83 LDB: =============== DONE WITH MIGRATION ================ 8579.83 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8580.17 LDB: Largest compute 140 load 0.040958 is 13.6% of average load 0.301630 LDB: Average compute 0.010223 is 3.4% of average load 0.301630 LDB: TIME 8580.17 LOAD: AVG 0.30163 MAX 0.333968 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8580.18 LOAD: AVG 0.30163 MAX 0.333968 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8580.18 LOAD: AVG 0.30163 MAX 0.318039 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8580.18 LDB: =============== DONE WITH MIGRATION ================ 8580.18 Info: useSync: 1 useProxySync: 0 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 -440.947 -34.1846 196.222 -34.1846 -278.011 149.012 196.222 149.012 -80.503 GPRESSURE: 43480000 -301.674 130.18 201.992 111.528 -250.378 114.18 312.259 -65.1875 -121.624 PRESSAVG: 43480000 13.3231 5.32423 24.875 5.32423 -47.1872 10.9394 24.875 10.9394 -17.5095 GPRESSAVG: 43480000 14.3052 6.30129 25.6719 3.98165 -47.2614 11.4011 24.7036 11.8414 -16.6066 TIMING: 43480000 CPU: 8578.73, 0.00854676/step Wall: 8578.73, 0.00854676/step, 15.4791 hours remaining, 3850.585938 MB of memory 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 1916.2510 10303.6939 6834.5899 72.9977 -67792.1060 -676.0221 0.0000 0.0000 21893.7578 -27446.8377 309.4395 -49340.5955 -27276.1451 308.8953 -266.4870 -224.5588 311402.3032 -17.1245 -16.5210 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43480000 PRESSURE: 43480500 668.537 -104.037 31.4151 -104.037 -134.277 227.821 31.4151 227.821 -560.961 GPRESSURE: 43480500 605.043 82.2504 35.3567 22.1709 24.8491 232.164 108.142 324.697 -618.676 PRESSAVG: 43480500 8.08243 46.5691 16.9119 46.5691 9.19872 -40.6693 16.9119 -40.6693 5.72846 GPRESSAVG: 43480500 8.16816 44.2769 17.7991 45.7019 10.6541 -40.7926 18.9207 -43.4419 5.67474 TIMING: 43480500 CPU: 8582.99, 0.00850284/step Wall: 8582.99, 0.00850284/step, 15.3984 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43480500 1866.6614 10353.5933 6868.1001 74.3250 -67654.9198 -690.1454 0.0000 0.0000 21910.5275 -27271.8579 309.6766 -49182.3854 -27100.5236 309.6134 -8.9003 3.7385 310532.0859 7.6699 8.1657 PRESSURE: 43481000 -271.237 -110.236 -167.366 -110.236 682.285 -143.939 -167.366 -143.939 -224.736 GPRESSURE: 43481000 -137.791 82.8865 -209.151 -88.6781 740.073 -200.739 -220.814 -79.9533 -372.927 PRESSAVG: 43481000 -46.044 -4.15423 14.6836 -4.15423 -24.9842 40.75 14.6836 40.75 -40.6771 GPRESSAVG: 43481000 -47.3274 -4.50114 15.369 -6.46421 -24.0299 41.5426 16.6846 42.8592 -40.0452 TIMING: 43481000 CPU: 8587.25, 0.00853682/step Wall: 8587.25, 0.00853682/step, 15.4588 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43481000 1799.8680 10404.1736 6863.6816 78.9554 -67511.8893 -677.6322 0.0000 0.0000 21974.6919 -27068.1510 310.5834 -49042.8429 -26903.3847 311.1798 62.1043 76.4515 311150.2067 -37.2351 -37.1342 PRESSURE: 43481500 -549.127 -249.036 -192.411 -249.036 -107.663 103.931 -192.411 103.931 -379.535 GPRESSURE: 43481500 -526.212 -229.663 -189.538 -237.921 -193.48 67.1616 -221.701 177.999 -336.084 PRESSAVG: 43481500 -52.0165 -4.49422 -62.8491 -4.49422 87.9174 100.16 -62.8491 100.16 9.91406 GPRESSAVG: 43481500 -51.0377 -5.98197 -65.1121 -3.77024 89.0767 102.605 -64.9439 99.1355 9.54392 TIMING: 43481500 CPU: 8591.52, 0.00853257/step Wall: 8591.52, 0.00853258/step, 15.4499 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43481500 1890.9663 10313.9961 6920.2145 77.1004 -67568.7058 -797.6396 0.0000 0.0000 22047.0697 -27116.9984 311.6064 -49164.0680 -26947.8352 311.0283 -345.4414 -351.9250 310645.9625 15.2716 15.8610 LDB: ============= START OF LOAD BALANCING ============== 8593.49 LDB: ============== END OF LOAD BALANCING =============== 8593.49 LDB: =============== DONE WITH MIGRATION ================ 8593.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8593.84 LDB: Largest compute 3237 load 0.042490 is 14.1% of average load 0.302096 LDB: Average compute 0.010279 is 3.4% of average load 0.302096 LDB: TIME 8593.84 LOAD: AVG 0.302096 MAX 0.328653 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8593.84 LOAD: AVG 0.302096 MAX 0.328653 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8593.84 LOAD: AVG 0.302096 MAX 0.318509 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8593.85 LDB: =============== DONE WITH MIGRATION ================ 8593.85 Info: useSync: 1 useProxySync: 0 PRESSURE: 43482000 132.335 -163.553 438.915 -163.553 -165.653 32.8688 438.915 32.8688 382.104 GPRESSURE: 43482000 129.12 -23.9816 363.215 -137.623 -249.258 130.644 530.292 84.5114 484.769 PRESSAVG: 43482000 7.08193 -36.0706 2.40635 -36.0706 30.1356 91.7203 2.40635 91.7203 -12.1853 GPRESSAVG: 43482000 5.05887 -35.3561 2.54739 -35.9241 28.4726 92.0377 1.8966 91.1385 -11.6176 TIMING: 43482000 CPU: 8595.79, 0.00854758/step Wall: 8595.79, 0.00854757/step, 15.4759 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43482000 1815.5344 10317.5174 6854.5817 84.5214 -67335.0733 -816.6750 0.0000 0.0000 22009.8092 -27069.7842 311.0798 -49079.5934 -26898.2393 310.7994 116.2621 121.5438 311491.5470 8.3441 7.3046 PRESSURE: 43482500 -108.389 188.863 -336.744 188.863 137.544 80.5978 -336.744 80.5978 -110.053 GPRESSURE: 43482500 -68.606 33.3442 -250.981 111.715 183.668 36.1743 -311.398 -107.752 -113.447 PRESSAVG: 43482500 -17.5032 24.0026 -48.2443 24.0026 2.61243 85.0126 -48.2443 85.0126 -13.8384 GPRESSAVG: 43482500 -17.3504 20.1502 -47.1253 25.0577 3.31576 84.9773 -47.7532 85.7055 -15.9958 TIMING: 43482500 CPU: 8600.06, 0.00853235/step Wall: 8600.06, 0.00853235/step, 15.4471 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43482500 1861.2871 10287.7931 6874.4385 90.4464 -67949.8856 -507.4334 0.0000 0.0000 22098.9698 -27244.3842 312.3399 -49343.3540 -27065.3576 311.1081 -26.9661 0.5381 312212.0058 -9.5764 -10.0101 PRESSURE: 43483000 -362.57 14.3024 426.366 14.3024 -191.74 274.429 426.366 274.429 -914.62 GPRESSURE: 43483000 -471.39 -0.974862 446.023 -253.571 -84.2254 240.901 343.287 323.769 -837.747 PRESSAVG: 43483000 -59.7836 20.7994 -0.0956484 20.7994 24.2634 32.7757 -0.0956484 32.7757 -7.82226 GPRESSAVG: 43483000 -62.1304 22.8942 0.271151 19.3822 24.674 32.0236 -1.89792 34.6461 -7.57706 TIMING: 43483000 CPU: 8604.35, 0.00858236/step Wall: 8604.35, 0.00858236/step, 15.5364 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43483000 1889.9387 10390.3171 6857.3594 92.2738 -67407.8679 -987.9493 0.0000 0.0000 22073.6065 -27092.3216 311.9815 -49165.9281 -26921.8155 311.0171 -489.6434 -464.4540 310455.1611 -14.4475 -15.0112 LDB: ============= START OF LOAD BALANCING ============== 8607.18 LDB: ============== END OF LOAD BALANCING =============== 8607.18 LDB: =============== DONE WITH MIGRATION ================ 8607.18 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8607.53 LDB: Largest compute 2942 load 0.042166 is 14.0% of average load 0.302251 LDB: Average compute 0.010299 is 3.4% of average load 0.302251 LDB: TIME 8607.53 LOAD: AVG 0.302251 MAX 0.325616 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8607.53 LOAD: AVG 0.302251 MAX 0.325616 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8607.54 LOAD: AVG 0.302251 MAX 0.318788 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8607.54 LDB: =============== DONE WITH MIGRATION ================ 8607.54 Info: useSync: 1 useProxySync: 0 PRESSURE: 43483500 69.4368 -532.4 -56.7982 -532.4 167.444 404.501 -56.7982 404.501 43.5209 GPRESSURE: 43483500 81.3076 -357.509 12.1697 -683.204 121.661 322.359 -141.041 390.17 146.112 PRESSAVG: 43483500 -27.2 -73.5433 9.68902 -73.5433 72.5342 59.263 9.68902 59.263 13.2805 GPRESSAVG: 43483500 -26.1494 -73.4764 8.59883 -72.3822 73.3834 58.7723 11.0426 61.6804 14.478 TIMING: 43483500 CPU: 8608.63, 0.00856085/step Wall: 8608.63, 0.00856085/step, 15.4963 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43483500 1933.7083 10378.5282 6863.2527 78.4336 -67999.2831 -591.8659 0.0000 0.0000 22086.5500 -27250.6761 312.1644 -49337.2261 -27072.1734 311.5860 93.4673 116.3601 309043.4582 19.5382 20.5707 PRESSURE: 43484000 -396.921 -280.95 326.021 -280.95 644.144 -346.167 326.021 -346.167 293.747 GPRESSURE: 43484000 -340.276 -241 448.141 -341.162 610.778 -408.744 239.266 -354.12 312.362 PRESSAVG: 43484000 -59.1009 -47.9124 0.952802 -47.9124 96.2527 7.08233 0.952802 7.08233 -31.7859 GPRESSAVG: 43484000 -56.9635 -46.0187 1.48788 -49.4752 94.3115 7.91291 -1.74629 6.15358 -32.887 TIMING: 43484000 CPU: 8612.89, 0.00851518/step Wall: 8612.89, 0.00851518/step, 15.4125 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43484000 1863.0642 10377.8483 6838.8119 85.6526 -68116.4738 -524.2059 0.0000 0.0000 21891.0651 -27584.2376 309.4015 -49475.3027 -27404.7957 310.6618 180.3234 194.2881 309650.5186 1.7886 1.4870 PRESSURE: 43484500 1118.35 61.0507 87.4463 61.0507 373.802 226.807 87.4463 226.807 -170.498 GPRESSURE: 43484500 1114.64 28.2773 52.1647 -44.7558 456.814 218.904 103.375 157.261 -265.881 PRESSAVG: 43484500 -83.2641 -91.9196 35.9281 -91.9196 66.8254 -22.1253 35.9281 -22.1253 5.66391 GPRESSAVG: 43484500 -84.8094 -90.7892 33.9163 -90.813 69.8395 -22.5743 34.9667 -24.1157 4.55799 TIMING: 43484500 CPU: 8617.15, 0.0085225/step Wall: 8617.15, 0.00852251/step, 15.4246 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43484500 1849.7106 10387.4776 6841.2547 87.9051 -68249.6993 -577.0199 0.0000 0.0000 21886.3811 -27773.9901 309.3353 -49660.3713 -27593.6113 309.0126 440.5527 435.1918 307947.5517 -3.5916 -3.4707 LDB: ============= START OF LOAD BALANCING ============== 8620.83 LDB: ============== END OF LOAD BALANCING =============== 8620.83 LDB: =============== DONE WITH MIGRATION ================ 8620.84 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8621.18 LDB: Largest compute 2942 load 0.045480 is 15.1% of average load 0.302144 LDB: Average compute 0.010298 is 3.4% of average load 0.302144 LDB: TIME 8621.18 LOAD: AVG 0.302144 MAX 0.326771 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8621.18 LOAD: AVG 0.302144 MAX 0.326771 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8621.18 LOAD: AVG 0.302144 MAX 0.31868 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8621.19 LDB: =============== DONE WITH MIGRATION ================ 8621.19 Info: useSync: 1 useProxySync: 0 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 -393.834 -222.114 -113.325 -222.114 -321.098 292.094 -113.325 292.094 -435.409 GPRESSURE: 43485000 -287.757 -64.6547 4.04807 -102.637 -339.953 313.715 -53.2503 1.18361 -426.346 PRESSAVG: 43485000 -27.4268 -42.7922 78.5365 -42.7922 64.5161 10.9463 78.5365 10.9463 12.4974 GPRESSAVG: 43485000 -27.8957 -43.5066 79.6074 -42.5499 63.2109 11.8775 79.6167 11.01 13.8601 TIMING: 43485000 CPU: 8621.43, 0.00856685/step Wall: 8621.43, 0.00856685/step, 15.5036 hours remaining, 3850.585938 MB of memory 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 1862.2348 10317.2270 6817.0604 84.7765 -68064.1889 -802.3059 0.0000 0.0000 21981.2773 -27803.9188 310.6765 -49785.1960 -27629.9745 309.4433 -383.4468 -351.3521 309786.6007 16.5289 16.3918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43485000 PRESSURE: 43485500 -451.064 7.16326 97.1501 7.16326 0.661641 378.109 97.1501 378.109 -388.368 GPRESSURE: 43485500 -266.582 11.3105 17.8785 -14.1085 -122.153 298.481 6.23352 260.623 -343.969 PRESSAVG: 43485500 -2.91458 -30.966 51.4569 -30.966 -14.3948 66.7594 51.4569 66.7594 -25.6696 GPRESSAVG: 43485500 -2.55939 -32.0418 52.9122 -30.456 -14.6807 65.1095 52.3554 66.6479 -25.832 TIMING: 43485500 CPU: 8625.74, 0.00860437/step Wall: 8625.74, 0.00860437/step, 15.5703 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43485500 1885.3329 10534.7773 6802.1136 83.6123 -67887.0824 -693.4370 0.0000 0.0000 21907.5157 -27367.1675 309.6340 -49274.6832 -27193.5889 309.2059 -279.5902 -244.2345 310152.0626 -14.3263 -14.3574 PRESSURE: 43486000 465.229 225.744 -350.951 225.744 564.344 121.867 -350.951 121.867 358.333 GPRESSURE: 43486000 517.047 348.61 -483.645 268.49 526.076 81.6464 -144.137 -8.76712 391.513 PRESSAVG: 43486000 30.2413 17.3284 16.5345 17.3284 29.1985 70.2599 16.5345 70.2599 -2.63623 GPRESSAVG: 43486000 30.683 17.5945 17.5296 17.7676 29.7864 69.1042 17.5814 70.3305 -4.40566 TIMING: 43486000 CPU: 8630.01, 0.00854461/step Wall: 8630.01, 0.00854461/step, 15.461 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43486000 1862.4826 10323.9298 6884.7848 85.8193 -68010.3467 -578.8534 0.0000 0.0000 22056.1326 -27376.0510 311.7345 -49432.1836 -27203.8912 310.6841 462.6350 478.2118 309145.0888 18.9345 18.6879 LDB: ============= START OF LOAD BALANCING ============== 8634.54 LDB: ============== END OF LOAD BALANCING =============== 8634.54 LDB: =============== DONE WITH MIGRATION ================ 8634.54 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8634.89 LDB: Largest compute 2942 load 0.044403 is 14.7% of average load 0.302723 LDB: Average compute 0.010248 is 3.4% of average load 0.302723 LDB: TIME 8634.89 LOAD: AVG 0.302723 MAX 0.329591 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8634.89 LOAD: AVG 0.302723 MAX 0.329591 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8634.9 LOAD: AVG 0.302723 MAX 0.319263 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8634.9 LDB: =============== DONE WITH MIGRATION ================ 8634.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43486500 246.227 117.352 66.1655 117.352 -692.693 174.532 66.1655 174.532 -96.0324 GPRESSURE: 43486500 102.208 81.1848 46.592 242.56 -365.452 189.968 -212.569 144.631 -228.119 PRESSAVG: 43486500 21.1726 45.6845 25.922 45.6845 49.6573 64.9878 25.922 64.9878 8.44792 GPRESSAVG: 43486500 19.5439 47.016 24.7517 45.4839 50.4158 66.1269 26.6267 64.2829 10.0005 TIMING: 43486500 CPU: 8634.29, 0.00855311/step Wall: 8634.29, 0.00855311/step, 15.4752 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43486500 1857.2583 10388.7177 6847.0290 85.4450 -67578.1779 -875.0392 0.0000 0.0000 21841.6760 -27433.0910 308.7034 -49274.7669 -27270.1611 310.2427 -180.8327 -163.7875 310469.5481 26.4259 26.6534 PRESSURE: 43487000 481.315 327.835 -41.3365 327.835 282.369 520.471 -41.3365 520.471 158.737 GPRESSURE: 43487000 428.076 172.187 -25.6624 12.0765 481.001 418.217 23.8965 386.747 22.7134 PRESSAVG: 43487000 71.6964 26.1452 -13.2848 26.1452 -49.3158 36.8337 -13.2848 36.8337 12.2759 GPRESSAVG: 43487000 71.0296 24.9309 -12.858 26.0705 -48.8063 37.3411 -12.9538 36.0781 11.7196 TIMING: 43487000 CPU: 8638.55, 0.00852394/step Wall: 8638.55, 0.00852395/step, 15.4212 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43487000 1827.1202 10309.4467 6850.5732 92.8515 -67909.8232 -532.5236 0.0000 0.0000 21842.3713 -27519.9840 308.7133 -49362.3553 -27344.5237 309.4366 307.4735 310.5969 311122.3396 11.5522 11.3143 PRESSURE: 43487500 280.295 89.16 338.406 89.16 -53.2933 32.6197 338.406 32.6197 -151.631 GPRESSURE: 43487500 256.882 -71.2603 246.021 77.524 58.2308 -130.618 455.984 142.066 -133.828 PRESSAVG: 43487500 25.8228 -12.5271 4.01199 -12.5271 -62.3036 31.051 4.01199 31.051 -22.2023 GPRESSAVG: 43487500 25.486 -11.7916 2.48624 -12.2655 -61.5606 30.0023 4.01867 30.8162 -20.7987 TIMING: 43487500 CPU: 8642.81, 0.00853056/step Wall: 8642.81, 0.00853056/step, 15.432 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43487500 1871.9919 10458.0231 6820.7197 75.0437 -67820.8485 -522.1301 0.0000 0.0000 21941.6430 -27175.5571 310.1163 -49117.2002 -27015.4450 309.1763 25.1236 60.4284 309984.9049 -19.5610 -18.9578 LDB: ============= START OF LOAD BALANCING ============== 8648.21 LDB: ============== END OF LOAD BALANCING =============== 8648.21 LDB: =============== DONE WITH MIGRATION ================ 8648.21 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8648.56 LDB: Largest compute 3032 load 0.040261 is 13.4% of average load 0.300914 LDB: Average compute 0.010251 is 3.4% of average load 0.300914 LDB: TIME 8648.57 LOAD: AVG 0.300914 MAX 0.337805 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8648.57 LOAD: AVG 0.300914 MAX 0.337805 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8648.57 LOAD: AVG 0.300914 MAX 0.317181 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8648.58 LDB: =============== DONE WITH MIGRATION ================ 8648.58 Info: useSync: 1 useProxySync: 0 PRESSURE: 43488000 -440.012 105.102 332.498 105.102 -79.4506 -145.685 332.498 -145.685 -212.755 GPRESSURE: 43488000 -433.953 73.4886 410.169 177.231 -56.4987 19.6657 264.281 -53.4611 -132.124 PRESSAVG: 43488000 83.8085 27.124 23.378 27.124 -87.4745 -16.0529 23.378 -16.0529 -5.76533 GPRESSAVG: 43488000 84.0871 27.8404 23.1296 27.4425 -88.9694 -15.2327 22.0873 -13.9212 -6.47908 TIMING: 43488000 CPU: 8647.12, 0.00860805/step Wall: 8647.12, 0.00860805/step, 15.571 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43488000 1946.6532 10297.6710 6900.3766 81.5082 -67770.7468 -720.7435 0.0000 0.0000 22005.1375 -27260.1437 311.0137 -49265.2811 -27093.4716 311.5146 -244.0725 -207.5254 310684.6440 -3.1438 -3.7871 PRESSURE: 43488500 -601.495 -237.91 266.958 -237.91 -486.11 -119.289 266.958 -119.289 -84.692 GPRESSURE: 43488500 -559.515 -314.612 241.301 -193.053 -448.167 -31.084 280.227 -37.5479 -150.046 PRESSAVG: 43488500 29.1307 -32.9667 -55.1979 -32.9667 -68.3455 63.7679 -55.1979 63.7679 -16.2384 GPRESSAVG: 43488500 26.9541 -33.7763 -53.9333 -31.1667 -67.8464 63.1561 -55.2959 62.3607 -17.0174 TIMING: 43488500 CPU: 8651.39, 0.008548/step Wall: 8651.39, 0.008548/step, 15.4612 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43488500 1911.0824 10477.7561 6849.5080 80.7739 -67737.8629 -724.6697 0.0000 0.0000 22063.0807 -27080.3314 311.8327 -49143.4121 -26899.8935 311.5117 -390.7656 -385.9095 310428.4114 -18.4844 -19.3032 PRESSURE: 43489000 300.109 477.038 44.6887 477.038 419.252 -444.27 44.6887 -444.27 -37.5563 GPRESSURE: 43489000 295.935 285.894 16.5958 450.038 521.363 -350.833 -78.1401 -399.96 -145.165 PRESSAVG: 43489000 53.8599 -43.1807 -35.6966 -43.1807 -50.2931 -16.0137 -35.6966 -16.0137 5.52703 GPRESSAVG: 43489000 54.1288 -43.2827 -36.3065 -43.9645 -49.4997 -19.2233 -36.2123 -16.5334 3.76606 TIMING: 43489000 CPU: 8655.69, 0.00859862/step Wall: 8655.69, 0.00859862/step, 15.5516 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43489000 1930.1480 10416.4983 6847.8858 85.6201 -67605.1331 -674.5620 0.0000 0.0000 21939.5106 -27060.0323 310.0862 -48999.5429 -26890.7275 312.3617 227.2683 224.0441 309820.8101 3.0313 2.7984 PRESSURE: 43489500 -316.236 -3.67867 -193.179 -3.67867 539.732 -360.256 -193.179 -360.256 21.9387 GPRESSURE: 43489500 -56.5583 8.90534 -132.894 198.369 416.299 -467.927 -52.3389 -312.552 -30.259 PRESSAVG: 43489500 -24.0384 -19.1609 77.5206 -19.1609 -27.849 1.9557 77.5206 1.9557 -7.01816 GPRESSAVG: 43489500 -24.55 -18.5858 80.2199 -19.8438 -26.7195 2.1486 77.3988 0.999639 -6.60477 TIMING: 43489500 CPU: 8659.98, 0.00858041/step Wall: 8659.98, 0.00858041/step, 15.5174 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43489500 1896.0108 10476.4403 6847.5273 88.3270 -67826.3052 -754.1278 0.0000 0.0000 21926.3818 -27345.7458 309.9006 -49272.1276 -27170.5901 310.1056 81.8117 109.8271 310285.8478 -19.6352 -19.2914 LDB: ============= START OF LOAD BALANCING ============== 8661.95 LDB: ============== END OF LOAD BALANCING =============== 8661.95 LDB: =============== DONE WITH MIGRATION ================ 8661.95 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8662.3 LDB: Largest compute 1282 load 0.041736 is 13.8% of average load 0.302248 LDB: Average compute 0.010282 is 3.4% of average load 0.302248 LDB: TIME 8662.3 LOAD: AVG 0.302248 MAX 0.332497 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8662.3 LOAD: AVG 0.302248 MAX 0.332497 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8662.31 LOAD: AVG 0.302248 MAX 0.318711 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8662.31 LDB: =============== DONE WITH MIGRATION ================ 8662.31 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 43490000 -459.013 501.558 487.726 501.558 -761.059 -36.7465 487.726 -36.7465 -862.753 GPRESSURE: 43490000 -500.877 181.671 460.086 155.197 -758.151 -19.659 285.046 -180.584 -771.423 PRESSAVG: 43490000 -26.4011 -19.9418 37.9944 -19.9418 -16.2485 13.2817 37.9944 13.2817 7.26462 GPRESSAVG: 43490000 -26.2135 -22.3764 37.1799 -19.707 -17.4122 11.6571 36.8811 14.0665 6.94838 TIMING: 43490000 CPU: 8664.27, 0.00857655/step Wall: 8664.27, 0.00857655/step, 15.5093 hours remaining, 3850.585938 MB of memory 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 1905.4904 10314.8342 6845.2770 76.0365 -67564.2380 -847.9240 0.0000 0.0000 22080.9403 -27189.5836 312.0851 -49270.5239 -27024.5575 310.5730 -694.2749 -676.8167 309780.1110 -11.7950 -12.2258 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43490000 PRESSURE: 43490500 76.5292 334.851 152.99 334.851 -228.407 626.289 152.99 626.289 -735.756 GPRESSURE: 43490500 95.3363 227.348 196.177 150.593 -142.802 404.662 149.076 511.516 -802.459 PRESSAVG: 43490500 -41.2411 -37.3606 -23.66 -37.3606 9.39147 57.6648 -23.66 57.6648 7.07951 GPRESSAVG: 43490500 -41.8638 -37.2215 -20.825 -36.4689 8.10148 57.696 -25.8375 54.6118 5.82844 TIMING: 43490500 CPU: 8668.56, 0.00858471/step Wall: 8668.56, 0.00858471/step, 15.5228 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43490500 1858.2754 10396.1251 6849.5493 70.8144 -67578.7324 -764.1509 0.0000 0.0000 21908.2148 -27259.9042 309.6439 -49168.1190 -27074.7138 310.6296 -295.8777 -283.3083 311095.4960 -8.2567 -9.3113 PRESSURE: 43491000 -519.135 -20.8011 -116.475 -20.8011 -17.4384 63.9078 -116.475 63.9078 -189.849 GPRESSURE: 43491000 -402.533 21.5755 -158.528 -169.046 -87.9616 201.985 -32.153 155.976 -208.106 PRESSAVG: 43491000 -33.071 -27.9636 25.4302 -27.9636 -32.1118 39.6777 25.4302 39.6777 1.18184 GPRESSAVG: 43491000 -32.1285 -25.9003 26.5252 -29.4699 -33.2724 40.5441 25.348 39.9466 1.75194 TIMING: 43491000 CPU: 8672.85, 0.00857269/step Wall: 8672.85, 0.00857269/step, 15.4999 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43491000 1808.6352 10423.0694 6828.6240 66.9114 -67512.4849 -835.0947 0.0000 0.0000 21817.9961 -27402.3434 308.3687 -49220.3396 -27234.2175 309.9266 -242.1406 -232.8666 311597.9726 -21.3337 -21.2163 LDB: ============= START OF LOAD BALANCING ============== 8675.67 LDB: ============== END OF LOAD BALANCING =============== 8675.67 LDB: =============== DONE WITH MIGRATION ================ 8675.67 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8676.01 LDB: Largest compute 1282 load 0.045282 is 15.1% of average load 0.299521 LDB: Average compute 0.010217 is 3.4% of average load 0.299521 LDB: TIME 8676.01 LOAD: AVG 0.299521 MAX 0.332312 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8676.01 LOAD: AVG 0.299521 MAX 0.332312 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8676.02 LOAD: AVG 0.299521 MAX 0.31576 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8676.02 LDB: =============== DONE WITH MIGRATION ================ 8676.02 Info: useSync: 1 useProxySync: 0 PRESSURE: 43491500 -252.615 130.237 -186.392 130.237 -17.8132 -55.749 -186.392 -55.749 -13.8629 GPRESSURE: 43491500 -1.73812 30.2004 -255.806 274.231 -175.459 -78.2283 -252.928 -52.9043 -79.7588 PRESSAVG: 43491500 -34.5829 8.55954 -75.5351 8.55954 28.6657 97.9667 -75.5351 97.9667 9.46648 GPRESSAVG: 43491500 -35.6263 8.47434 -75.5957 9.34804 30.6184 96.6866 -74.2735 97.0693 9.8047 TIMING: 43491500 CPU: 8677.15, 0.00859643/step Wall: 8677.15, 0.00859643/step, 15.5416 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43491500 1843.1144 10267.7938 6795.2318 79.2470 -67795.6934 -744.9878 0.0000 0.0000 21893.6900 -27661.6044 309.4386 -49555.2944 -27491.2304 309.8122 -94.7636 -85.6519 310687.5231 1.1831 1.5989 PRESSURE: 43492000 -20.1848 -11.2441 9.33556 -11.2441 290.907 -411.578 9.33556 -411.578 65.5463 GPRESSURE: 43492000 -35.3139 43.8723 152.397 -17.791 446.228 -514.232 -40.4839 -206.706 51.3442 PRESSAVG: 43492000 -1.28293 28.0969 -49.8846 28.0969 -4.30489 45.491 -49.8846 45.491 31.6188 GPRESSAVG: 43492000 0.198407 29.7849 -49.5755 26.8044 -3.20655 46.5583 -50.5833 45.9703 29.4881 TIMING: 43492000 CPU: 8681.46, 0.0086225/step Wall: 8681.46, 0.0086225/step, 15.5876 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43492000 1824.9105 10338.9722 6831.0639 75.4112 -67931.6730 -612.0716 0.0000 0.0000 21952.9002 -27520.4868 310.2754 -49473.3869 -27344.7486 308.3075 112.0894 154.0859 310317.8469 8.6770 8.8267 PRESSURE: 43492500 321.305 301.964 -229.582 301.964 241.468 300.66 -229.582 300.66 -139.916 GPRESSURE: 43492500 400.494 399.163 -159.697 143.679 170.009 249.785 -420.192 313.865 -62.7161 PRESSAVG: 43492500 -35.3549 -7.20961 4.09719 -7.20961 53.8704 53.3672 4.09719 53.3672 -11.6723 GPRESSAVG: 43492500 -35.6343 -7.02505 5.15968 -10.0189 52.9524 53.6957 3.38801 51.0401 -10.3772 TIMING: 43492500 CPU: 8685.75, 0.00858452/step Wall: 8685.75, 0.00858452/step, 15.5177 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43492500 1794.7501 10350.0029 6815.7739 86.6999 -67641.5769 -590.7840 0.0000 0.0000 22099.8150 -27085.3190 312.3519 -49185.1340 -26907.3655 310.0959 140.9523 169.2622 310804.1804 2.2811 2.3136 LDB: ============= START OF LOAD BALANCING ============== 8689.46 LDB: ============== END OF LOAD BALANCING =============== 8689.46 LDB: =============== DONE WITH MIGRATION ================ 8689.46 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8689.81 LDB: Largest compute 145 load 0.042102 is 14.0% of average load 0.300679 LDB: Average compute 0.010242 is 3.4% of average load 0.300679 LDB: TIME 8689.81 LOAD: AVG 0.300679 MAX 0.331388 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8689.82 LOAD: AVG 0.300679 MAX 0.331388 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8689.82 LOAD: AVG 0.300679 MAX 0.31704 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8689.82 LDB: =============== DONE WITH MIGRATION ================ 8689.82 Info: useSync: 1 useProxySync: 0 PRESSURE: 43493000 -101.753 -241.834 -470.048 -241.834 -461.238 -115.675 -470.048 -115.675 552.421 GPRESSURE: 43493000 -58.7885 -206.594 -349.733 -188.769 -280.113 -179.135 -372.313 31.0229 336.504 PRESSAVG: 43493000 32.317 16.3529 23.9203 16.3529 27.4495 22.2946 23.9203 22.2946 7.51898 GPRESSAVG: 43493000 32.966 16.8075 21.6153 16.4795 26.1109 23.842 23.0741 22.4905 6.0086 TIMING: 43493000 CPU: 8690.06, 0.00863093/step Wall: 8690.06, 0.00863093/step, 15.6004 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43493000 1780.8770 10368.9504 6810.7494 88.2285 -67772.6959 -680.8775 0.0000 0.0000 22173.7559 -27231.0121 313.3969 -49404.7681 -27059.1102 311.1873 -3.5234 -0.7991 310339.8218 22.4285 21.6952 PRESSURE: 43493500 151.823 272.567 -328.418 272.567 29.8269 -457.601 -328.418 -457.601 -95.3409 GPRESSURE: 43493500 319.566 261.431 -340.913 -24.7287 -75.009 -392.393 -251.481 -288.35 -51.7606 PRESSAVG: 43493500 38.926 -29.9656 -13.836 -29.9656 -16.3484 -19.255 -13.836 -19.255 30.0186 GPRESSAVG: 43493500 37.6252 -29.2729 -14.9366 -32.9759 -15.513 -18.3637 -11.9384 -20.5661 30.9855 TIMING: 43493500 CPU: 8694.32, 0.00851705/step Wall: 8694.32, 0.00851705/step, 15.3934 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43493500 1843.3219 10366.0935 6827.3607 88.0850 -67727.4649 -684.0799 0.0000 0.0000 21773.6711 -27513.0126 307.7423 -49286.6837 -27347.1758 309.6724 28.7696 64.2654 310256.6280 17.5321 17.6992 PRESSURE: 43494000 600.347 132.044 105.602 132.044 97.6967 -158.43 105.602 -158.43 753.054 GPRESSURE: 43494000 562.703 68.4937 137.131 217.443 252.089 -69.4948 95.6963 -258.156 690.402 PRESSAVG: 43494000 5.0224 7.69478 27.544 7.69478 -20.1116 -45.0296 27.544 -45.0296 3.96749 GPRESSAVG: 43494000 5.83881 4.63149 27.1522 9.23551 -20.004 -45.8853 27.6565 -44.8717 4.91136 TIMING: 43494000 CPU: 8698.56, 0.00847532/step Wall: 8698.56, 0.00847532/step, 15.3168 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43494000 1807.5188 10334.9431 6834.1847 77.7937 -68141.5213 -422.9899 0.0000 0.0000 21928.0515 -27582.0192 309.9242 -49510.0707 -27408.4027 310.6356 483.6990 501.7311 310520.8734 -3.7072 -3.0846 LDB: ============= START OF LOAD BALANCING ============== 8703.08 LDB: ============== END OF LOAD BALANCING =============== 8703.08 LDB: =============== DONE WITH MIGRATION ================ 8703.08 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8703.42 LDB: Largest compute 2865 load 0.041765 is 13.9% of average load 0.301169 LDB: Average compute 0.010259 is 3.4% of average load 0.301169 LDB: TIME 8703.43 LOAD: AVG 0.301169 MAX 0.326107 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8703.43 LOAD: AVG 0.301169 MAX 0.326107 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8703.43 LOAD: AVG 0.301169 MAX 0.317654 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8703.43 LDB: =============== DONE WITH MIGRATION ================ 8703.44 Info: useSync: 1 useProxySync: 0 PRESSURE: 43494500 -83.6508 -183.651 570.101 -183.651 171.085 -107.153 570.101 -107.153 541.377 GPRESSURE: 43494500 -26.7668 -210.608 523.462 -12.8089 239.269 -144.971 588.716 -57.4527 388.826 PRESSAVG: 43494500 14.0975 -17.6314 31.8634 -17.6314 -66.8768 -42.7505 31.8634 -42.7505 33.9326 GPRESSAVG: 43494500 12.1283 -16.7221 30.7302 -18.5421 -66.1868 -43.8051 34.0946 -43.0208 34.1537 TIMING: 43494500 CPU: 8702.83, 0.00852922/step Wall: 8702.83, 0.00852922/step, 15.413 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43494500 1858.8729 10278.3610 6877.9113 81.8948 -67983.0657 -568.6913 0.0000 0.0000 21774.4331 -27680.2838 307.7530 -49454.7169 -27511.9434 308.5944 209.6036 200.4428 309937.1384 -6.2823 -6.6349 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 150.041 -177.212 -176.209 -177.212 580.966 -7.97324 -176.209 -7.97324 -67.659 GPRESSURE: 43495000 198.715 -236.624 -131.955 -79.4106 548.181 -72.6423 -122.4 12.5261 -102.01 PRESSAVG: 43495000 27.9463 -38.9349 17.9239 -38.9349 53.7474 -40.9965 17.9239 -40.9965 -9.81159 GPRESSAVG: 43495000 27.2987 -38.042 18.0297 -38.8167 51.372 -43.4725 16.2159 -40.5479 -9.31019 TIMING: 43495000 CPU: 8707.11, 0.00857139/step Wall: 8707.11, 0.00857139/step, 15.488 hours remaining, 3850.585938 MB of memory 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 1846.3968 10373.0597 6849.4258 76.6960 -67966.5758 -680.7389 0.0000 0.0000 22053.0414 -27448.6950 311.6908 -49501.7364 -27282.2666 309.8870 221.1157 214.9620 309041.7049 23.9607 23.1202 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43495000 PRESSURE: 43495500 -868.721 186.327 128.864 186.327 416.446 28.1877 128.864 28.1877 -265.364 GPRESSURE: 43495500 -775.201 8.26786 167.856 352.592 398.178 34.3613 176.221 -28.3493 -267.399 PRESSAVG: 43495500 21.8612 24.6371 19.4766 24.6371 -50.3794 11.0749 19.4766 11.0749 24.241 GPRESSAVG: 43495500 22.3074 25.3927 18.5195 26.0971 -51.1591 11.363 21.2286 6.77622 24.3282 TIMING: 43495500 CPU: 8711.39, 0.00855158/step Wall: 8711.39, 0.00855158/step, 15.451 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43495500 1884.6275 10309.0977 6894.1465 86.1802 -67692.9096 -714.7352 0.0000 0.0000 22171.6717 -27061.9212 313.3675 -49233.5929 -26882.2129 311.6682 -239.2131 -214.8075 310773.4569 -1.4257 -1.5078 LDB: ============= START OF LOAD BALANCING ============== 8716.76 LDB: ============== END OF LOAD BALANCING =============== 8716.76 LDB: =============== DONE WITH MIGRATION ================ 8716.76 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8717.1 LDB: Largest compute 145 load 0.044172 is 14.7% of average load 0.300850 LDB: Average compute 0.010292 is 3.4% of average load 0.300850 LDB: TIME 8717.1 LOAD: AVG 0.30085 MAX 0.325808 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8717.1 LOAD: AVG 0.30085 MAX 0.325808 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8717.11 LOAD: AVG 0.30085 MAX 0.317173 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8717.11 LDB: =============== DONE WITH MIGRATION ================ 8717.11 Info: useSync: 1 useProxySync: 0 PRESSURE: 43496000 -72.1544 289.553 19.3577 289.553 -592.132 -181.909 19.3577 -181.909 -224.251 GPRESSURE: 43496000 -120.556 282.128 -90.2239 149.908 -586.452 -290.894 35.3932 -172.131 -104.459 PRESSAVG: 43496000 -12.445 40.9826 -41.7053 40.9826 -19.4492 -4.54915 -41.7053 -4.54915 3.42771 GPRESSAVG: 43496000 -15.3104 37.626 -40.3905 38.3366 -19.1995 -6.47352 -44.5174 -5.04767 3.59134 TIMING: 43496000 CPU: 8715.65, 0.00852867/step Wall: 8715.65, 0.00852867/step, 15.4085 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43496000 1846.4949 10365.7715 6894.0650 86.3515 -67536.5637 -742.9032 0.0000 0.0000 22043.1638 -27043.6201 311.5512 -49086.7839 -26866.3012 311.8183 -296.1793 -270.4888 309479.3248 -9.4888 -10.3062 PRESSURE: 43496500 -415.193 296.45 28.8655 296.45 327.838 261.685 28.8655 261.685 112.426 GPRESSURE: 43496500 -473.726 348.315 -46.2602 440.77 397.455 262.853 -264.288 143.472 205.063 PRESSAVG: 43496500 49.4488 -22.0946 -36.6713 -22.0946 -33.4284 -47.1743 -36.6713 -47.1743 -23.6572 GPRESSAVG: 43496500 52.4606 -22.1128 -36.2278 -20.1708 -33.7487 -46.083 -36.8877 -49.3908 -23.3919 TIMING: 43496500 CPU: 8719.9, 0.00850599/step Wall: 8719.9, 0.00850599/step, 15.3663 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43496500 1939.8885 10443.8310 6840.2360 89.9903 -67741.5210 -680.0522 0.0000 0.0000 21932.9424 -27174.6850 309.9934 -49107.6274 -26997.4632 310.2889 8.3569 42.9310 309620.5568 -2.5456 -1.5600 PRESSURE: 43497000 -30.7854 322.291 330.83 322.291 -211.624 -141.837 330.83 -141.837 -1106.66 GPRESSURE: 43497000 -17.685 241.855 458.151 449.777 -189.069 -336.091 263.628 -263.229 -1029.99 PRESSAVG: 43497000 -23.633 -26.1395 7.45594 -26.1395 -28.0781 -57.7403 7.45594 -57.7403 14.0899 GPRESSAVG: 43497000 -23.8275 -25.5676 9.07222 -27.6225 -30.6144 -56.4293 5.5857 -59.2978 14.8383 TIMING: 43497000 CPU: 8724.16, 0.00850497/step Wall: 8724.16, 0.00850498/step, 15.3633 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43497000 1913.6817 10418.9041 6893.9588 84.2434 -67593.6713 -619.2854 0.0000 0.0000 21826.4164 -27075.7524 308.4878 -48902.1687 -26906.5011 310.8039 -449.6884 -412.2473 311100.6433 -12.5404 -13.2012 PRESSURE: 43497500 -749.52 -97.0255 258.974 -97.0255 -218.046 -367.592 258.974 -367.592 -232.06 GPRESSURE: 43497500 -582.311 -120.268 212.109 -4.92631 -265.15 -267.486 170.414 -405.943 -261.71 PRESSAVG: 43497500 12.6429 -3.18379 71.9289 -3.18379 -31.9735 -0.380028 71.9289 -0.380028 31.0472 GPRESSAVG: 43497500 12.5663 -3.65518 71.5509 -4.01515 -32.286 -2.09253 73.0627 -0.371298 31.009 TIMING: 43497500 CPU: 8728.41, 0.00850304/step Wall: 8728.41, 0.00850304/step, 15.3586 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43497500 1846.5174 10244.8381 6865.5396 92.0639 -67448.2943 -849.9702 0.0000 0.0000 21855.3458 -27393.9597 308.8966 -49249.3055 -27226.9841 310.4356 -399.8756 -369.7239 311346.7527 3.9055 3.7631 LDB: ============= START OF LOAD BALANCING ============== 8730.38 LDB: ============== END OF LOAD BALANCING =============== 8730.38 LDB: =============== DONE WITH MIGRATION ================ 8730.38 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8730.72 LDB: Largest compute 1106 load 0.041754 is 13.9% of average load 0.300986 LDB: Average compute 0.010243 is 3.4% of average load 0.300986 LDB: TIME 8730.73 LOAD: AVG 0.300986 MAX 0.326483 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8730.73 LOAD: AVG 0.300986 MAX 0.326483 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8730.73 LOAD: AVG 0.300986 MAX 0.31736 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8730.73 LDB: =============== DONE WITH MIGRATION ================ 8730.74 Info: useSync: 1 useProxySync: 0 PRESSURE: 43498000 118.585 133.417 27.2184 133.417 404.389 363.157 27.2184 363.157 131.995 GPRESSURE: 43498000 235.885 144.195 -20.6947 39.9969 343.909 372.538 -70.6526 204.449 133.349 PRESSAVG: 43498000 -40.6447 10.1514 9.60639 10.1514 -14.3344 29.8418 9.60639 29.8418 -7.88138 GPRESSAVG: 43498000 -40.7739 9.04225 10.4764 10.4898 -14.5208 30.0354 9.8651 29.1576 -8.30068 TIMING: 43498000 CPU: 8732.7, 0.00857704/step Wall: 8732.7, 0.00857704/step, 15.4911 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43498000 1877.6154 10380.1346 6862.2851 72.7005 -67947.0415 -505.1308 0.0000 0.0000 21963.7646 -27295.6721 310.4290 -49259.4367 -27132.4735 309.0811 218.3228 237.7144 310914.1363 -20.9535 -21.1985 PRESSURE: 43498500 -780.279 155.536 49.6709 155.536 136.125 -17.7238 49.6709 -17.7238 -14.978 GPRESSURE: 43498500 -693.994 5.87406 128.568 129.333 62.1477 -102.25 116.452 -4.55859 -2.15685 PRESSAVG: 43498500 22.0877 -42.0594 -90.1544 -42.0594 1.89194 13.2256 -90.1544 13.2256 7.82292 GPRESSAVG: 43498500 22.6262 -43.2924 -88.6982 -41.8662 1.56065 12.995 -89.6807 12.8785 9.71846 TIMING: 43498500 CPU: 8736.97, 0.0085501/step Wall: 8736.97, 0.00855009/step, 15.4412 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43498500 1901.7902 10350.8693 6847.4523 97.5445 -67777.4979 -831.9851 0.0000 0.0000 22134.0278 -27277.7989 312.8354 -49411.8266 -27105.6738 311.0321 -219.7106 -211.3343 309754.7374 10.6009 11.3018 PRESSURE: 43499000 707.118 36.909 213.491 36.909 285.296 302.814 213.491 302.814 994.889 GPRESSURE: 43499000 779.498 283.26 324.616 -156.577 270.985 271.572 93.5942 319.208 1042.03 PRESSAVG: 43499000 10.4279 -5.15637 6.83639 -5.15637 49.0397 -8.20316 6.83639 -8.20316 13.3906 GPRESSAVG: 43499000 11.1787 -4.49818 7.31004 -7.16807 49.2545 -8.04391 5.71299 -7.51797 14.5881 TIMING: 43499000 CPU: 8741.25, 0.00856346/step Wall: 8741.25, 0.00856346/step, 15.4642 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43499000 1864.7327 10421.4471 6881.5696 85.9222 -67949.5306 -561.1918 0.0000 0.0000 22028.6614 -27228.3895 311.3462 -49257.0509 -27048.8876 310.7877 662.4341 697.5049 308755.3034 24.2861 25.0071 LDB: ============= START OF LOAD BALANCING ============== 8744.08 LDB: ============== END OF LOAD BALANCING =============== 8744.08 LDB: =============== DONE WITH MIGRATION ================ 8744.08 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8744.42 LDB: Largest compute 1106 load 0.042501 is 14.0% of average load 0.303187 LDB: Average compute 0.010291 is 3.4% of average load 0.303187 LDB: TIME 8744.43 LOAD: AVG 0.303187 MAX 0.335573 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8744.43 LOAD: AVG 0.303187 MAX 0.335573 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8744.43 LOAD: AVG 0.303187 MAX 0.319149 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8744.43 LDB: =============== DONE WITH MIGRATION ================ 8744.44 Info: useSync: 1 useProxySync: 0 PRESSURE: 43499500 -402.51 -275.09 59.87 -275.09 2.22663 -152.634 59.87 -152.634 209.09 GPRESSURE: 43499500 -279.887 -352.961 -54.3691 -191.563 45.7479 -101.524 -104.326 -40.9583 95.3141 PRESSAVG: 43499500 15.2172 -62.9984 21.2877 -62.9984 18.8516 17.5729 21.2877 17.5729 14.6883 GPRESSAVG: 43499500 14.6473 -62.1579 20.0853 -62.4923 19.9984 15.3562 21.7902 17.2091 16.0324 TIMING: 43499500 CPU: 8745.55, 0.0085862/step Wall: 8745.55, 0.0085862/step, 15.5041 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43499500 1909.4470 10456.1778 6822.7445 78.9578 -67708.6176 -752.1408 0.0000 0.0000 21953.9531 -27239.4782 310.2903 -49193.4313 -27059.0121 311.0959 -63.7312 -46.2751 309702.6356 16.2524 16.8927 PRESSURE: 43500000 308.255 123.534 230.448 123.534 273.529 -338.992 230.448 -338.992 436.534 GPRESSURE: 43500000 344.386 45.6645 250.773 85.7457 309.116 -232.918 259.039 -373.785 526.126 PRESSAVG: 43500000 13.0549 -1.6805 13.9363 -1.6805 -69.8369 -2.65688 13.9363 -2.65688 -25.4949 GPRESSAVG: 43500000 13.7332 -1.60062 13.9181 -1.20788 -68.2987 -3.26082 15.037 -3.32876 -24.9315 TIMING: 43500000 CPU: 8749.83, 0.00856285/step Wall: 8749.83, 0.00856285/step, 15.4607 hours remaining, 3850.585938 MB of memory 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 1848.1811 10238.8370 6863.3149 72.1613 -67695.5041 -763.2833 0.0000 0.0000 21971.5719 -27464.7212 310.5393 -49436.2931 -27287.6472 310.5835 339.4395 393.2097 309937.0523 -27.4256 -26.4990 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43500000 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: 43500500 296.338 85.9666 81.224 85.9666 -619.031 205.039 81.224 205.039 -190.864 GPRESSURE: 43500500 283.092 -129.536 97.103 17.8125 -579.66 148.758 79.2983 100.024 -146.173 PRESSAVG: 43500500 55.6798 7.43606 -26.3143 7.43606 -18.0268 -15.7563 -26.3143 -15.7563 10.3635 GPRESSAVG: 43500500 56.2616 8.22078 -25.4638 7.72042 -18.3176 -17.238 -26.6536 -16.0757 11.4049 TIMING: 43500500 CPU: 8754.11, 0.00856482/step Wall: 8754.11, 0.00856482/step, 15.4631 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43500500 1880.5212 10375.5145 6855.4750 82.6434 -67853.1949 -832.7422 0.0000 0.0000 21766.0106 -27725.7724 307.6340 -49491.7830 -27555.0208 309.0841 -171.1856 -147.5802 309693.3463 16.0055 16.4496 LDB: ============= START OF LOAD BALANCING ============== 8757.78 LDB: ============== END OF LOAD BALANCING =============== 8757.78 LDB: =============== DONE WITH MIGRATION ================ 8757.78 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8758.13 LDB: Largest compute 145 load 0.042516 is 14.0% of average load 0.302812 LDB: Average compute 0.010324 is 3.4% of average load 0.302812 LDB: TIME 8758.13 LOAD: AVG 0.302812 MAX 0.331057 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8758.13 LOAD: AVG 0.302812 MAX 0.331057 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8758.13 LOAD: AVG 0.302812 MAX 0.319294 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8758.13 LDB: =============== DONE WITH MIGRATION ================ 8758.14 Info: useSync: 1 useProxySync: 0 PRESSURE: 43501000 108.782 -171.813 392.442 -171.813 103.702 -388.96 392.442 -388.96 -251.602 GPRESSURE: 43501000 253.608 -62.3741 444.622 -85.283 135.137 -312.698 412.159 -253.83 -390.722 PRESSAVG: 43501000 21.8521 -11.5681 27.1416 -11.5681 12.8763 -23.0157 27.1416 -23.0157 3.1211 GPRESSAVG: 43501000 22.494 -14.0108 27.8001 -10.4992 13.1913 -22.1292 26.1496 -22.3185 3.87135 TIMING: 43501000 CPU: 8758.38, 0.00854455/step Wall: 8758.38, 0.00854455/step, 15.4253 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43501000 1851.8656 10319.3602 6851.2320 94.4094 -67738.3983 -809.1201 0.0000 0.0000 21686.2756 -27744.3756 306.5071 -49430.6512 -27570.4498 308.4646 -13.0391 -0.6589 309758.3869 12.6165 13.1856 PRESSURE: 43501500 -335.197 -240.159 183.531 -240.159 122.949 234.173 183.531 234.173 -264.53 GPRESSURE: 43501500 -304.327 64.0942 178.637 -36.3625 71.6678 138.278 262.035 240.641 -151.903 PRESSAVG: 43501500 -23.6211 -73.7368 14.8123 -73.7368 8.20774 -73.7833 14.8123 -73.7833 6.57587 GPRESSAVG: 43501500 -22.8455 -74.2029 13.908 -72.361 9.46479 -72.8732 14.9532 -74.361 6.776 TIMING: 43501500 CPU: 8762.65, 0.00853975/step Wall: 8762.65, 0.00853975/step, 15.4154 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43501500 1905.4180 10383.3188 6837.3792 86.6602 -67629.1787 -869.9478 0.0000 0.0000 21812.9743 -27473.3761 308.2978 -49286.3503 -27312.0294 307.9146 -158.9261 -128.1872 310092.9794 -2.9458 -2.2016 PRESSURE: 43502000 39.5162 -331.153 -137.552 -331.153 -358.364 52.9622 -137.552 52.9622 57.0249 GPRESSURE: 43502000 17.9412 -238.049 38.7051 -182.297 -232.362 -124.924 -21.389 -87.1989 55.8132 PRESSAVG: 43502000 -66.1068 -42.1647 -9.14234 -42.1647 70.076 -67.6587 -9.14234 -67.6587 17.4183 GPRESSAVG: 43502000 -66.2984 -42.5529 -9.68757 -39.5166 69.2018 -68.0414 -11.6536 -68.1046 18.5885 TIMING: 43502000 CPU: 8766.97, 0.00863052/step Wall: 8766.97, 0.00863052/step, 15.5781 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43502000 1884.0199 10266.6936 6845.2964 77.5784 -67593.6824 -863.6423 0.0000 0.0000 21912.9262 -27470.8103 309.7105 -49383.7365 -27303.5741 308.2107 -87.2743 -52.8691 308882.5901 7.1292 7.1640 LDB: ============= START OF LOAD BALANCING ============== 8771.53 LDB: ============== END OF LOAD BALANCING =============== 8771.53 LDB: =============== DONE WITH MIGRATION ================ 8771.53 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8771.87 LDB: Largest compute 130 load 0.040568 is 13.4% of average load 0.302458 LDB: Average compute 0.010328 is 3.4% of average load 0.302458 LDB: TIME 8771.87 LOAD: AVG 0.302458 MAX 0.328604 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8771.88 LOAD: AVG 0.302458 MAX 0.328604 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8771.88 LOAD: AVG 0.302458 MAX 0.318998 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8771.88 LDB: =============== DONE WITH MIGRATION ================ 8771.88 Info: useSync: 1 useProxySync: 0 PRESSURE: 43502500 90.6823 521.921 -158.462 521.921 180.316 -163.927 -158.462 -163.927 166.103 GPRESSURE: 43502500 92.4146 459.011 -63.3372 515.814 164.146 -107.654 -171.664 -147.674 241.179 PRESSAVG: 43502500 22.1929 -49.067 -4.97349 -49.067 41.1652 44.0945 -4.97349 44.0945 3.40495 GPRESSAVG: 43502500 21.9709 -48.1423 -5.78987 -48.7275 41.9243 42.8644 -4.48726 45.6174 4.0939 TIMING: 43502500 CPU: 8771.27, 0.00860745/step Wall: 8771.27, 0.00860745/step, 15.5353 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43502500 1840.5950 10320.7781 6797.3812 92.0656 -67993.1202 -596.8907 0.0000 0.0000 22037.6818 -27501.5092 311.4737 -49539.1910 -27327.8111 309.3679 145.7005 165.9129 309912.3836 22.2543 22.6630 PRESSURE: 43503000 -290.278 44.9041 -23.169 44.9041 15.5732 724.767 -23.169 724.767 39.132 GPRESSURE: 43503000 -317.806 226.934 111.661 -9.5454 -37.6434 502.079 -113.705 679.406 228.8 PRESSAVG: 43503000 25.1613 0.380553 7.23321 0.380553 -43.7173 -19.7725 7.23321 -19.7725 -24.5708 GPRESSAVG: 43503000 23.8858 0.172226 6.88994 1.8166 -44.2051 -21.4269 8.67411 -20.7867 -24.2327 TIMING: 43503000 CPU: 8775.54, 0.00852962/step Wall: 8775.54, 0.00852962/step, 15.3936 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43503000 1883.8330 10217.4710 6879.6354 73.8123 -67760.0261 -772.5128 0.0000 0.0000 21940.8107 -27536.9763 310.1046 -49477.7870 -27373.3404 310.2143 -78.5243 -42.2164 308477.6159 -14.3756 -14.8507 PRESSURE: 43503500 -590.354 113.949 -180.317 113.949 71.8876 432.48 -180.317 432.48 -205.57 GPRESSURE: 43503500 -591.605 44.6624 -165.682 87.9595 -143.428 252.361 -233.975 622.285 -24.1598 PRESSAVG: 43503500 -13.6355 30.6223 -13.323 30.6223 -14.3578 15.1003 -13.323 15.1003 5.83041 GPRESSAVG: 43503500 -12.4749 30.461 -14.1776 33.8357 -16.5052 14.5016 -12.9567 15.4264 6.04919 TIMING: 43503500 CPU: 8779.81, 0.00854617/step Wall: 8779.81, 0.00854617/step, 15.4223 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43503500 1831.7409 10377.2027 6859.5522 88.9555 -67685.7144 -821.4597 0.0000 0.0000 21769.4183 -27580.3045 307.6822 -49349.7228 -27409.5038 308.9636 -241.3456 -253.0642 309575.3103 -7.3876 -7.6437 LDB: ============= START OF LOAD BALANCING ============== 8785.21 LDB: ============== END OF LOAD BALANCING =============== 8785.21 LDB: =============== DONE WITH MIGRATION ================ 8785.21 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8785.55 LDB: Largest compute 3088 load 0.040756 is 13.4% of average load 0.303399 LDB: Average compute 0.010337 is 3.4% of average load 0.303399 LDB: TIME 8785.55 LOAD: AVG 0.303399 MAX 0.328397 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8785.56 LOAD: AVG 0.303399 MAX 0.328397 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8785.56 LOAD: AVG 0.303399 MAX 0.319449 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8785.56 LDB: =============== DONE WITH MIGRATION ================ 8785.56 Info: useSync: 1 useProxySync: 0 PRESSURE: 43504000 -5.04416 40.1059 -338.016 40.1059 -91.545 -226.413 -338.016 -226.413 80.4564 GPRESSURE: 43504000 131.414 191.881 -121.777 -12.8041 -17.785 -196.015 -246.878 -84.7633 -37.2585 PRESSAVG: 43504000 -27.4756 10.6156 45.7428 10.6156 72.2607 12.1016 45.7428 12.1016 -23.5877 GPRESSAVG: 43504000 -26.3863 10.4021 44.6926 8.10573 70.4946 11.7711 46.7546 12.67 -23.8686 TIMING: 43504000 CPU: 8784.11, 0.0085956/step Wall: 8784.11, 0.00859561/step, 15.5103 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43504000 1857.1872 10281.6439 6870.0238 66.3565 -67996.4963 -725.2087 0.0000 0.0000 21879.2868 -27767.2069 309.2350 -49646.4936 -27588.6036 308.3184 -5.3776 25.4569 308640.5388 7.0658 6.7466 PRESSURE: 43504500 -63.0714 -98.6859 321.919 -98.6859 -2.9598 -355.515 321.919 -355.515 -56.4658 GPRESSURE: 43504500 -129.928 105.122 477.035 -50.6702 75.2475 -521.479 153.567 -344.802 -36.6786 PRESSAVG: 43504500 -50.0663 23.0796 31.3878 23.0796 61.2569 42.8623 31.3878 42.8623 -11.6954 GPRESSAVG: 43504500 -49.7849 22.8444 31.3137 23.3169 62.6653 44.2379 32.8092 44.2961 -11.1979 TIMING: 43504500 CPU: 8788.38, 0.00853911/step Wall: 8788.38, 0.00853911/step, 15.4072 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43504500 1832.2413 10373.3015 6868.1756 80.8854 -67945.5068 -647.2904 0.0000 0.0000 21870.5972 -27567.5963 309.1122 -49438.1934 -27395.2814 307.7922 -40.8323 -30.4530 310069.7702 -0.1682 0.5608 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 -173.134 112.799 203.549 112.799 -235.896 -26.2923 203.549 -26.2923 439.53 GPRESSURE: 43505000 -127.22 67.1057 91.6681 -68.5341 -243.178 95.4182 40.1576 125.728 350.119 PRESSAVG: 43505000 61.3261 -21.0117 41.6146 -21.0117 -12.0565 -2.17404 41.6146 -2.17404 34.1274 GPRESSAVG: 43505000 61.83 -21.2462 41.757 -19.222 -11.4396 -2.03313 40.0737 -1.14473 33.4151 TIMING: 43505000 CPU: 8792.66, 0.00856334/step Wall: 8792.66, 0.00856334/step, 15.4497 hours remaining, 3850.585938 MB of memory 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 1851.1394 10415.0914 6871.2470 98.3451 -67865.8467 -600.2732 0.0000 0.0000 21906.6799 -27323.6171 309.6222 -49230.2970 -27151.8086 309.5036 10.1665 -6.7595 311580.5288 27.7990 27.9352 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43505000 PRESSURE: 43505500 520.962 -1.06953 -67.8798 -1.06953 327.548 -15.3306 -67.8798 -15.3306 283.173 GPRESSURE: 43505500 574.688 30.5262 -162.822 -20.1678 308.038 79.2653 -165.14 -89.2503 258.862 PRESSAVG: 43505500 -0.561107 7.65837 -47.8762 7.65837 -24.9751 -27.6231 -47.8762 -27.6231 35.3667 GPRESSAVG: 43505500 -1.39863 9.09077 -49.3412 7.56917 -25.5768 -26.8966 -47.5766 -27.6999 35.9974 TIMING: 43505500 CPU: 8796.92, 0.00851407/step Wall: 8796.92, 0.00851407/step, 15.3596 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43505500 1819.3385 10413.0163 6881.2094 83.1881 -67567.8238 -720.0484 0.0000 0.0000 21863.9530 -27227.1670 309.0183 -49091.1200 -27063.2702 309.6851 377.2274 380.5295 310851.8401 3.2769 3.0073 LDB: ============= START OF LOAD BALANCING ============== 8798.89 LDB: ============== END OF LOAD BALANCING =============== 8798.89 LDB: =============== DONE WITH MIGRATION ================ 8798.89 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8799.23 LDB: Largest compute 98 load 0.040433 is 13.5% of average load 0.299988 LDB: Average compute 0.010282 is 3.4% of average load 0.299988 LDB: TIME 8799.23 LOAD: AVG 0.299988 MAX 0.324884 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8799.23 LOAD: AVG 0.299988 MAX 0.324884 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8799.24 LOAD: AVG 0.299988 MAX 0.316463 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8799.24 LDB: =============== DONE WITH MIGRATION ================ 8799.24 Info: useSync: 1 useProxySync: 0 PRESSURE: 43506000 -486.281 1.25857 -329.698 1.25857 -105.485 -189.635 -329.698 -189.635 -311.982 GPRESSURE: 43506000 -469.155 -52.3912 -371.315 102.781 -158.852 -379.046 -335.883 -102.05 -212.268 PRESSAVG: 43506000 5.21051 -22.4332 2.54987 -22.4332 -30.2215 -7.74854 2.54987 -7.74854 -2.88205 GPRESSAVG: 43506000 5.84501 -22.8322 2.50769 -23.3016 -33.032 -8.47963 3.95014 -7.40198 -2.48841 TIMING: 43506000 CPU: 8801.19, 0.00855628/step Wall: 8801.19, 0.00855628/step, 15.4346 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43506000 1794.5519 10389.2493 6877.8114 83.2506 -67819.0604 -638.3765 0.0000 0.0000 21887.9958 -27424.5781 309.3581 -49312.5738 -27260.7129 310.3176 -301.2490 -280.0920 309972.1520 -9.2977 -9.8918 PRESSURE: 43506500 -126.252 100.201 163.586 100.201 285.747 -270.009 163.586 -270.009 271.29 GPRESSURE: 43506500 -134.069 -9.66589 378.177 40.9882 275.069 -29.9175 -100.174 -305.384 346.252 PRESSAVG: 43506500 45.2443 0.392203 40.802 0.392203 -85.7826 -2.60819 40.802 -2.60819 -21.8103 GPRESSAVG: 43506500 46.5534 -1.42298 42.405 0.17682 -83.5056 -0.581529 40.0446 -4.18234 -20.7253 TIMING: 43506500 CPU: 8805.46, 0.00853189/step Wall: 8805.46, 0.00853189/step, 15.3894 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43506500 1892.9460 10434.0118 6862.5425 81.1122 -68102.9523 -593.1005 0.0000 0.0000 21975.6474 -27449.7929 310.5969 -49425.4403 -27278.7257 309.6631 143.5946 162.4174 310225.2658 -20.7828 -19.2258 PRESSURE: 43507000 422.952 -98.6776 -93.0386 -98.6776 -106.636 100.891 -93.0386 100.891 546.143 GPRESSURE: 43507000 517.252 -220.066 5.38471 -239.456 -110.104 157.93 -23.1969 134.171 485.712 PRESSAVG: 43507000 108.601 -55.7937 16.3117 -55.7937 -34.7931 66.0513 16.3117 66.0513 -20.2981 GPRESSAVG: 43507000 109.02 -54.0625 14.3831 -55.7614 -36.0649 64.2793 17.422 68.9263 -20.5379 TIMING: 43507000 CPU: 8809.74, 0.00856016/step Wall: 8809.74, 0.00856015/step, 15.4392 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43507000 1861.4129 10242.8661 6859.9875 70.2178 -67955.1654 -427.4325 0.0000 0.0000 21807.3054 -27540.8083 308.2176 -49348.1137 -27364.1413 309.5705 287.4863 297.6201 309411.2249 17.8365 17.4722 LDB: ============= START OF LOAD BALANCING ============== 8812.57 LDB: ============== END OF LOAD BALANCING =============== 8812.57 LDB: =============== DONE WITH MIGRATION ================ 8812.57 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8812.92 LDB: Largest compute 145 load 0.046081 is 15.3% of average load 0.300958 LDB: Average compute 0.010276 is 3.4% of average load 0.300958 LDB: TIME 8812.92 LOAD: AVG 0.300958 MAX 0.33173 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8812.92 LOAD: AVG 0.300958 MAX 0.33173 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8812.93 LOAD: AVG 0.300958 MAX 0.315824 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8812.93 LDB: =============== DONE WITH MIGRATION ================ 8812.93 Info: useSync: 1 useProxySync: 0 PRESSURE: 43507500 634.846 -61.9297 -425.298 -61.9297 -80.7285 139.15 -425.298 139.15 -422.431 GPRESSURE: 43507500 584.549 -305.765 -504.47 -69.7251 -2.51178 321.057 -240.014 118.654 -321.295 PRESSAVG: 43507500 73.9413 -19.8994 -11.6788 -19.8994 -54.8231 45.2812 -11.6788 45.2812 -9.44292 GPRESSAVG: 43507500 73.5361 -17.954 -11.0035 -21.273 -54.9328 47.6437 -11.815 40.7882 -7.41946 TIMING: 43507500 CPU: 8814.05, 0.00861378/step Wall: 8814.05, 0.00861378/step, 15.5347 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43507500 1886.7727 10388.5211 6859.9329 85.2200 -67967.2932 -548.0802 0.0000 0.0000 21949.6676 -27345.2590 310.2298 -49294.9266 -27172.4221 309.3802 43.8956 86.9140 310083.2029 3.2251 3.7280 PRESSURE: 43508000 142.029 33.4218 50.8552 33.4218 -455.046 104.043 50.8552 104.043 87.1133 GPRESSURE: 43508000 396.22 140.89 -110.541 1.18464 -611.613 -117.596 247.614 87.0685 8.55958 PRESSAVG: 43508000 83.553 48.1694 -7.55784 48.1694 -41.6028 22.0037 -7.55784 22.0037 -22.8755 GPRESSAVG: 43508000 84.4804 48.0312 -6.9096 49.612 -41.8331 22.2961 -6.31223 21.397 -24.8998 TIMING: 43508000 CPU: 8818.33, 0.008569/step Wall: 8818.33, 0.008569/step, 15.4528 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43508000 1854.3626 10336.7325 6835.3842 91.7451 -67417.9553 -792.4288 0.0000 0.0000 21809.1972 -27282.9625 308.2444 -49092.1597 -27113.2270 309.9498 -75.3014 -68.9445 312550.4745 6.3583 5.9158 PRESSURE: 43508500 -145.712 -36.4839 286.001 -36.4839 -528.986 -66.4811 286.001 -66.4811 431.153 GPRESSURE: 43508500 -149.062 85.3359 327.039 116.135 -393.535 41.5767 158.039 158.211 334.85 PRESSAVG: 43508500 71.6589 35.739 43.8273 35.739 -34.5258 46.0776 43.8273 46.0776 6.26291 GPRESSAVG: 43508500 69.7083 35.7464 43.9658 35.1003 -33.0117 45.2018 42.3182 46.7083 6.56268 TIMING: 43508500 CPU: 8822.6, 0.00853595/step Wall: 8822.6, 0.00853595/step, 15.392 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43508500 1852.0214 10278.4351 6868.8446 80.8360 -67758.9726 -675.9739 0.0000 0.0000 21928.6979 -27426.1116 309.9334 -49354.8095 -27257.9285 309.8970 -81.1816 -69.2493 310621.3938 14.4653 14.4198 LDB: ============= START OF LOAD BALANCING ============== 8826.28 LDB: ============== END OF LOAD BALANCING =============== 8826.28 LDB: =============== DONE WITH MIGRATION ================ 8826.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8826.62 LDB: Largest compute 2891 load 0.042898 is 14.2% of average load 0.301098 LDB: Average compute 0.010253 is 3.4% of average load 0.301098 LDB: TIME 8826.62 LOAD: AVG 0.301098 MAX 0.326999 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8826.62 LOAD: AVG 0.301098 MAX 0.326999 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8826.63 LOAD: AVG 0.301098 MAX 0.317545 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8826.63 LDB: =============== DONE WITH MIGRATION ================ 8826.63 Info: useSync: 1 useProxySync: 0 PRESSURE: 43509000 -15.4989 44.6472 -170.349 44.6472 739.097 17.9947 -170.349 17.9947 505.432 GPRESSURE: 43509000 2.92602 168.373 -154.212 -111.697 721.997 -26.7541 -142.753 -40.2341 504.384 PRESSAVG: 43509000 33.1575 25.4559 -5.04336 25.4559 -26.3772 -18.4653 -5.04336 -18.4653 7.64565 GPRESSAVG: 43509000 35.1507 22.5653 -6.41529 26.1123 -27.8197 -17.456 -2.59562 -17.4103 8.37896 TIMING: 43509000 CPU: 8826.87, 0.00853864/step Wall: 8826.87, 0.00853864/step, 15.3956 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43509000 1815.2628 10373.0443 6869.7780 73.0354 -68074.4362 -473.5997 0.0000 0.0000 21881.3478 -27535.5676 309.2641 -49416.9154 -27364.8481 308.4900 409.6768 409.7693 309565.9928 4.8087 5.2367 PRESSURE: 43509500 -125.983 56.6084 47.8668 56.6084 -288.61 127.316 47.8668 127.316 -369.154 GPRESSURE: 43509500 -138.003 -6.34166 21.114 7.00635 -190.133 -65.1385 -5.9643 8.40419 -354.444 PRESSAVG: 43509500 21.7257 -82.5207 -27.4044 -82.5207 -24.4233 -13.5863 -27.4044 -13.5863 0.236571 GPRESSAVG: 43509500 22.0265 -83.6059 -27.347 -83.5989 -25.0922 -12.8907 -29.8305 -12.2368 1.53007 TIMING: 43509500 CPU: 8831.13, 0.00852826/step Wall: 8831.13, 0.00852826/step, 15.3757 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43509500 1850.1789 10292.7819 6858.1584 83.1365 -67776.1928 -682.5388 0.0000 0.0000 21790.2368 -27584.2392 307.9764 -49374.4760 -27422.4646 308.2195 -261.2489 -227.5269 311004.5910 -0.8203 -0.5119 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 298.314 -36.8349 -350.55 -36.8349 -549.799 18.3575 -350.55 18.3575 -501.368 GPRESSURE: 43510000 249.545 -4.12992 -411.944 -16.4694 -467.73 111.272 -367.54 -133.213 -462.316 PRESSAVG: 43510000 25.0354 6.39906 27.4319 6.39906 -4.98914 6.38123 27.4319 6.38123 14.0452 GPRESSAVG: 43510000 24.6176 7.27191 28.0575 6.90167 -4.32772 6.6897 27.7259 5.10908 14.4623 TIMING: 43510000 CPU: 8835.39, 0.00852404/step Wall: 8835.39, 0.00852404/step, 15.3669 hours remaining, 3850.585938 MB of memory 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 1894.2369 10349.0597 6917.2758 81.9105 -67571.7054 -898.9216 0.0000 0.0000 21848.8988 -27379.2453 308.8055 -49228.1441 -27211.8090 309.4233 -250.9511 -226.8338 310227.0878 11.3638 11.5841 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43510000 LDB: ============= START OF LOAD BALANCING ============== 8839.93 LDB: ============== END OF LOAD BALANCING =============== 8839.93 LDB: =============== DONE WITH MIGRATION ================ 8839.93 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8840.27 LDB: Largest compute 2961 load 0.044112 is 14.6% of average load 0.301823 LDB: Average compute 0.010272 is 3.4% of average load 0.301823 LDB: TIME 8840.27 LOAD: AVG 0.301823 MAX 0.326829 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8840.27 LOAD: AVG 0.301823 MAX 0.326829 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8840.27 LOAD: AVG 0.301823 MAX 0.318336 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8840.28 LDB: =============== DONE WITH MIGRATION ================ 8840.28 Info: useSync: 1 useProxySync: 0 PRESSURE: 43510500 -601.39 182.923 -25.3481 182.923 -644.965 -263.124 -25.3481 -263.124 -231.711 GPRESSURE: 43510500 -608.491 -17.2849 -62.6776 247.24 -618.926 -245.576 -95.3788 -157.094 -238.348 PRESSAVG: 43510500 43.4005 -41.747 47.3496 -41.747 -72.5819 35.2553 47.3496 35.2553 5.74559 GPRESSAVG: 43510500 43.0011 -41.8206 47.0963 -41.1961 -73.2706 35.6625 47.1865 33.1135 6.18089 TIMING: 43510500 CPU: 8839.66, 0.00853694/step Wall: 8839.66, 0.00853694/step, 15.389 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43510500 1896.3131 10407.0463 6886.0413 85.6872 -67499.4401 -997.7149 0.0000 0.0000 22097.5934 -27124.4738 312.3205 -49222.0672 -26954.5299 310.0862 -492.6884 -488.5885 310787.0696 -7.8119 -8.0295 PRESSURE: 43511000 122.198 -239.185 77.9513 -239.185 -421.628 93.2235 77.9513 93.2235 -408.087 GPRESSURE: 43511000 -9.12698 -112.025 6.52838 -447.378 -323.845 7.33103 147.815 148.883 -319.034 PRESSAVG: 43511000 8.09466 -10.9418 -7.366 -10.9418 -11.3468 -69.8179 -7.366 -69.8179 9.94143 GPRESSAVG: 43511000 7.58364 -11.66 -6.20668 -10.6621 -12.6163 -67.9363 -4.95331 -67.5544 10.2545 TIMING: 43511000 CPU: 8843.91, 0.00849683/step Wall: 8843.91, 0.00849683/step, 15.3155 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43511000 1895.6151 10466.0073 6884.1928 82.1641 -67804.1419 -739.7785 0.0000 0.0000 22078.1061 -27137.8348 312.0451 -49215.9409 -26969.7480 310.9732 -235.8392 -217.3352 309930.3025 2.2298 1.7406 PRESSURE: 43511500 376.093 -82.7723 -226.757 -82.7723 -82.226 276.892 -226.757 276.892 -117.363 GPRESSURE: 43511500 444.13 12.6057 -219.963 -44.2646 -97.2804 138.714 -75.1739 298.559 -84.0666 PRESSAVG: 43511500 36.5117 3.88306 -0.474755 3.88306 -64.4237 62.0029 -0.474755 62.0029 12.3482 GPRESSAVG: 43511500 35.2673 2.07357 -0.629394 3.28724 -63.1213 60.6246 0.105663 61.4877 13.1072 TIMING: 43511500 CPU: 8848.16, 0.00850029/step Wall: 8848.16, 0.00850029/step, 15.3206 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43511500 1844.7758 10286.4188 6892.5875 82.6682 -68026.1968 -529.3477 0.0000 0.0000 22073.6370 -27375.4572 311.9819 -49449.0942 -27188.7078 310.1112 58.8347 87.5945 309774.4398 -5.1879 -4.9156 LDB: ============= START OF LOAD BALANCING ============== 8853.56 LDB: ============== END OF LOAD BALANCING =============== 8853.56 LDB: =============== DONE WITH MIGRATION ================ 8853.56 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8853.9 LDB: Largest compute 2882 load 0.040675 is 13.5% of average load 0.300989 LDB: Average compute 0.010266 is 3.4% of average load 0.300989 LDB: TIME 8853.91 LOAD: AVG 0.300989 MAX 0.333992 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8853.91 LOAD: AVG 0.300989 MAX 0.333992 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8853.91 LOAD: AVG 0.300989 MAX 0.317456 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8853.91 LDB: =============== DONE WITH MIGRATION ================ 8853.92 Info: useSync: 1 useProxySync: 0 PRESSURE: 43512000 412.198 -46.1625 -234.036 -46.1625 178.255 103.707 -234.036 103.707 -60.3638 GPRESSURE: 43512000 551.555 83.6757 -85.0624 -202.63 211.949 183.884 -233.524 18.527 -102.343 PRESSAVG: 43512000 -13.3812 -22.6084 12.9594 -22.6084 -35.6977 6.0264 12.9594 6.0264 2.87738 GPRESSAVG: 43512000 -12.8133 -21.7324 11.5948 -24.1825 -34.6764 7.31469 11.6682 5.86581 1.09689 TIMING: 43512000 CPU: 8852.46, 0.00858964/step Wall: 8852.46, 0.00858964/step, 15.4804 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43512000 1876.0196 10408.0649 6891.5425 84.0923 -67795.4651 -643.1109 0.0000 0.0000 21765.3298 -27413.5270 307.6244 -49178.8568 -27241.8285 310.5295 176.6963 220.3870 309702.4546 -15.4005 -15.4643 PRESSURE: 43512500 -214.044 -20.3018 127.251 -20.3018 -164.059 -235.36 127.251 -235.36 323.894 GPRESSURE: 43512500 -127.265 1.24233 160.998 144.16 -175.894 -388.101 -20.3061 -0.513856 299.905 PRESSAVG: 43512500 26.9941 -58.815 -7.28468 -58.815 -9.12181 -7.0635 -7.28468 -7.0635 6.51212 GPRESSAVG: 43512500 27.142 -57.404 -8.63632 -59.6592 -10.3866 -5.56115 -6.6843 -7.84319 5.52631 TIMING: 43512500 CPU: 8856.71, 0.00850507/step Wall: 8856.71, 0.00850507/step, 15.3268 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43512500 1819.7219 10352.6213 6827.2771 76.8432 -67525.6077 -883.4733 0.0000 0.0000 21773.4984 -27559.1191 307.7398 -49332.6175 -27392.2951 309.7767 -18.0699 -1.0847 309597.5551 8.1281 7.4272 PRESSURE: 43513000 -524.48 -352.181 -89.3234 -352.181 -559.281 -48.0153 -89.3234 -48.0153 -698.997 GPRESSURE: 43513000 -499.013 -444.029 -196.041 -215.675 -542.145 -61.7089 -216.514 -142.509 -701.838 PRESSAVG: 43513000 36.242 -6.88963 -58.6825 -6.88963 -53.8074 19.1962 -58.6825 19.1962 28.1499 GPRESSAVG: 43513000 37.3678 -7.48582 -55.9764 -8.16563 -53.2824 17.7451 -60.3641 19.5432 26.2249 TIMING: 43513000 CPU: 8860.97, 0.00852122/step Wall: 8860.97, 0.00852122/step, 15.3548 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43513000 1866.1350 10311.2849 6884.1472 78.8868 -67841.7692 -824.9960 0.0000 0.0000 21839.5542 -27686.7572 308.6734 -49526.3114 -27518.4903 308.1682 -594.2524 -580.9984 308289.3758 3.5282 3.4368 PRESSURE: 43513500 322.694 -152.894 -166.784 -152.894 -408.438 -194.353 -166.784 -194.353 -265.928 GPRESSURE: 43513500 185.665 61.7065 -116.922 -312.203 -314.308 -39.639 -122.754 -216.116 -123.896 PRESSAVG: 43513500 35.8122 -28.9807 42.3406 -28.9807 -22.4628 -20.1531 42.3406 -20.1531 -10.6964 GPRESSAVG: 43513500 34.6268 -30.0547 39.7403 -27.4287 -22.4479 -17.5437 44.7025 -19.6821 -10.3645 TIMING: 43513500 CPU: 8865.22, 0.00849274/step Wall: 8865.22, 0.00849274/step, 15.3023 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43513500 1819.2451 10419.5245 6849.4524 76.1732 -67877.1315 -691.8470 0.0000 0.0000 21849.9160 -27554.6673 308.8199 -49404.5834 -27394.7981 307.7456 -117.2239 -84.1797 309523.1940 0.8843 0.6048 LDB: ============= START OF LOAD BALANCING ============== 8867.19 LDB: ============== END OF LOAD BALANCING =============== 8867.19 LDB: =============== DONE WITH MIGRATION ================ 8867.19 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8867.53 LDB: Largest compute 3236 load 0.041876 is 13.9% of average load 0.301145 LDB: Average compute 0.010298 is 3.4% of average load 0.301145 LDB: TIME 8867.53 LOAD: AVG 0.301145 MAX 0.324656 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8867.54 LOAD: AVG 0.301145 MAX 0.324656 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8867.54 LOAD: AVG 0.301145 MAX 0.317202 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8867.54 LDB: =============== DONE WITH MIGRATION ================ 8867.54 Info: useSync: 1 useProxySync: 0 PRESSURE: 43514000 -136.582 -76.1258 28.7441 -76.1258 -511.887 -414.717 28.7441 -414.717 -418.193 GPRESSURE: 43514000 -200.961 46.2438 -33.6744 -162.393 -422.176 -431.595 -202.124 -282.366 -370.359 PRESSAVG: 43514000 26.4023 -21.1399 34.9825 -21.1399 -17.8146 36.89 34.9825 36.89 14.1081 GPRESSAVG: 43514000 27.4368 -25.1332 39.0314 -22.0466 -16.5623 35.4206 32.9625 37.886 14.3346 TIMING: 43514000 CPU: 8869.52, 0.00860279/step Wall: 8869.52, 0.00860279/step, 15.4994 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43514000 1870.4714 10310.7318 6872.8771 88.5325 -67614.2883 -890.3337 0.0000 0.0000 21974.4127 -27387.5965 310.5795 -49362.0092 -27219.7390 310.2039 -355.5539 -331.1653 308934.7267 7.5653 8.4030 PRESSURE: 43514500 192.919 81.6811 -80.6642 81.6811 -4.0545 39.2886 -80.6642 39.2886 -377.109 GPRESSURE: 43514500 263.161 227.216 93.2526 100.374 -132.208 168.962 -77.1608 230.735 -315.206 PRESSAVG: 43514500 30.0521 19.6977 -19.8366 19.6977 -69.4058 12.332 -19.8366 12.332 52.8184 GPRESSAVG: 43514500 29.2724 22.4938 -22.9094 19.363 -68.7269 14.2698 -17.7885 11.6585 54.3531 TIMING: 43514500 CPU: 8873.79, 0.00854964/step Wall: 8873.79, 0.00854963/step, 15.4024 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43514500 1899.9667 10377.6134 6843.6015 81.0881 -68133.1584 -712.9832 0.0000 0.0000 21873.3439 -27770.5280 309.1510 -49643.8719 -27599.5198 309.8485 -62.7481 -61.4178 309005.3260 4.4882 4.9662 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 209.561 125.713 -37.3585 125.713 -277.399 -46.7087 -37.3585 -46.7087 354.898 GPRESSURE: 43515000 275.517 151.002 -87.9221 -133.751 -216.175 -54.1341 -128.315 106.077 337.797 PRESSAVG: 43515000 -11.3913 28.2032 -9.5148 28.2032 -63.6301 -10.9022 -9.5148 -10.9022 7.78737 GPRESSAVG: 43515000 -10.7885 28.2678 -8.81253 28.4134 -64.6667 -11.6978 -12.1296 -10.0041 6.31444 TIMING: 43515000 CPU: 8878.13, 0.0086777/step Wall: 8878.13, 0.0086777/step, 15.6319 hours remaining, 3850.585938 MB of memory 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 1867.5810 10175.8071 6862.0693 85.9313 -68077.2481 -620.5826 0.0000 0.0000 21814.4828 -27891.9592 308.3191 -49706.4420 -27719.2718 307.5275 95.6867 132.3796 309769.6509 -22.4113 -23.0469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43515000 LDB: ============= START OF LOAD BALANCING ============== 8880.97 LDB: ============== END OF LOAD BALANCING =============== 8880.97 LDB: =============== DONE WITH MIGRATION ================ 8880.97 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8881.31 LDB: Largest compute 145 load 0.042782 is 14.2% of average load 0.301739 LDB: Average compute 0.010301 is 3.4% of average load 0.301739 LDB: TIME 8881.31 LOAD: AVG 0.301739 MAX 0.327296 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8881.32 LOAD: AVG 0.301739 MAX 0.327296 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8881.32 LOAD: AVG 0.301739 MAX 0.318239 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8881.32 LDB: =============== DONE WITH MIGRATION ================ 8881.32 Info: useSync: 1 useProxySync: 0 PRESSURE: 43515500 -483.651 154.353 -302.192 154.353 -636.91 68.5761 -302.192 68.5761 -403.052 GPRESSURE: 43515500 -498.605 181.982 -353.581 156.108 -574.169 152.487 -393.073 556.175 -367.283 PRESSAVG: 43515500 32.3208 17.5371 -33.3984 17.5371 27.6765 18.6593 -33.3984 18.6593 29.6337 GPRESSAVG: 43515500 31.6408 16.1977 -33.8324 17.1373 28.2865 18.1988 -33.1883 16.9365 29.8386 TIMING: 43515500 CPU: 8882.41, 0.0085569/step Wall: 8882.41, 0.0085569/step, 15.4131 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43515500 1813.0773 10452.4957 6807.2704 85.4597 -67655.2565 -878.6400 0.0000 0.0000 21839.4830 -27536.1104 308.6724 -49375.5934 -27362.1473 308.3884 -507.8710 -480.0188 309521.8879 29.8770 29.9220 PRESSURE: 43516000 340.136 151.413 254.066 151.413 30.2348 179.699 254.066 179.699 225.269 GPRESSURE: 43516000 400.512 193.494 130.026 176.791 31.166 246.128 284.482 326.329 181.87 PRESSAVG: 43516000 52.0969 26.0466 13.1013 26.0466 -34.2602 -49.1209 13.1013 -49.1209 18.9676 GPRESSAVG: 43516000 49.1667 25.1361 12.318 25.1067 -34.2737 -49.6313 13.0335 -45.1561 19.5793 TIMING: 43516000 CPU: 8886.65, 0.00848942/step Wall: 8886.65, 0.00848942/step, 15.2904 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43516000 1864.9258 10291.0546 6810.6792 78.3842 -68002.2440 -565.6848 0.0000 0.0000 21871.6576 -27651.2273 309.1272 -49522.8849 -27483.1925 308.6596 198.5464 204.5158 308769.9491 12.2681 11.4908 PRESSURE: 43516500 -461.802 149.98 -309.107 149.98 -292.139 -244.306 -309.107 -244.306 -350.87 GPRESSURE: 43516500 -367.113 -4.28237 -185.207 146.518 -271.691 -391.601 -176.472 -74.3104 -354.048 PRESSAVG: 43516500 87.2114 3.22376 51.7974 3.22376 -78.8303 4.0758 51.7974 4.0758 -9.44551 GPRESSAVG: 43516500 86.7192 3.85738 53.0452 4.21194 -76.6548 7.56974 51.8767 4.29524 -9.16352 TIMING: 43516500 CPU: 8890.92, 0.00853525/step Wall: 8890.92, 0.00853524/step, 15.3717 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43516500 1908.7875 10374.7912 6809.5194 87.5449 -67883.5011 -804.3851 0.0000 0.0000 21884.6252 -27622.6180 309.3105 -49507.2432 -27448.5894 309.3816 -368.2705 -330.9510 308301.5548 -0.3548 0.3003 LDB: ============= START OF LOAD BALANCING ============== 8894.6 LDB: ============== END OF LOAD BALANCING =============== 8894.6 LDB: =============== DONE WITH MIGRATION ================ 8894.61 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8894.95 LDB: Largest compute 98 load 0.042159 is 14.0% of average load 0.301748 LDB: Average compute 0.010289 is 3.4% of average load 0.301748 LDB: TIME 8894.95 LOAD: AVG 0.301748 MAX 0.331291 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8894.95 LOAD: AVG 0.301748 MAX 0.331291 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8894.95 LOAD: AVG 0.301748 MAX 0.317145 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8894.96 LDB: =============== DONE WITH MIGRATION ================ 8894.96 Info: useSync: 1 useProxySync: 0 PRESSURE: 43517000 319.624 59.0845 -61.7178 59.0845 -116.6 -242.864 -61.7178 -242.864 -0.344263 GPRESSURE: 43517000 328.749 67.3814 -165.774 32.7932 -102.286 -154.894 33.9885 -225.81 4.53797 PRESSAVG: 43517000 62.0682 4.92141 52.7117 4.92141 -74.0668 -46.2702 52.7117 -46.2702 9.15172 GPRESSAVG: 43517000 62.2569 6.05341 49.1812 3.72675 -76.8497 -47.1706 53.9973 -46.454 7.28608 TIMING: 43517000 CPU: 8895.22, 0.00859012/step Wall: 8895.22, 0.00859012/step, 15.4694 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43517000 1845.5985 10319.9689 6734.2750 82.9503 -68016.0870 -608.9024 0.0000 0.0000 22099.9799 -27542.2169 312.3542 -49642.1968 -27369.1595 309.5581 67.5600 77.0003 308764.5934 -0.9490 -2.4355 PRESSURE: 43517500 -13.7878 133.717 57.2053 133.717 -403.877 -269.169 57.2053 -269.169 301.533 GPRESSURE: 43517500 -138.217 33.441 89.0489 48.3962 -268.966 -140.299 16.35 -59.1398 374.846 PRESSAVG: 43517500 49.4324 -40.904 63.9456 -40.904 -39.6879 -14.8016 63.9456 -14.8016 2.92011 GPRESSAVG: 43517500 47.4135 -40.3761 65.4996 -37.5219 -39.7936 -15.8374 62.1266 -14.5771 0.481341 TIMING: 43517500 CPU: 8899.52, 0.00859768/step Wall: 8899.52, 0.00859768/step, 15.4818 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43517500 1803.2506 10357.1272 6796.0324 83.0732 -67879.6597 -796.1017 0.0000 0.0000 22019.5972 -27616.6808 311.2181 -49636.2780 -27435.3056 309.4462 -38.7105 -10.7791 310192.6029 4.2215 2.7004 PRESSURE: 43518000 -443.207 138.932 61.4034 138.932 -63.1301 -177.519 61.4034 -177.519 -36.4439 GPRESSURE: 43518000 -253.596 3.01432 90.6248 99.0308 -16.5388 -219.006 60.7124 84.9404 -182.738 PRESSAVG: 43518000 94.0438 52.0166 63.8768 52.0166 -120.399 -14.8097 63.8768 -14.8097 13.2984 GPRESSAVG: 43518000 95.3136 54.6771 62.9888 49.9922 -120.874 -14.4443 67.3099 -13.4694 12.2756 TIMING: 43518000 CPU: 8903.81, 0.00859103/step Wall: 8903.81, 0.00859103/step, 15.4686 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43518000 1853.4629 10348.1346 6843.6027 81.4852 -67522.4359 -819.4218 0.0000 0.0000 21968.4008 -27246.7714 310.4945 -49215.1723 -27071.0922 309.9705 -180.9271 -150.9577 309263.7219 -4.3521 -4.4283 LDB: ============= START OF LOAD BALANCING ============== 8908.34 LDB: ============== END OF LOAD BALANCING =============== 8908.34 LDB: =============== DONE WITH MIGRATION ================ 8908.34 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8908.68 LDB: Largest compute 140 load 0.041620 is 13.8% of average load 0.301702 LDB: Average compute 0.010280 is 3.4% of average load 0.301702 LDB: TIME 8908.68 LOAD: AVG 0.301702 MAX 0.327712 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8908.68 LOAD: AVG 0.301702 MAX 0.327712 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8908.68 LOAD: AVG 0.301702 MAX 0.318194 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8908.69 LDB: =============== DONE WITH MIGRATION ================ 8908.69 Info: useSync: 1 useProxySync: 0 PRESSURE: 43518500 140.555 255.225 -184.847 255.225 -748.094 278.971 -184.847 278.971 101.57 GPRESSURE: 43518500 283.964 322.3 -322.159 314.646 -694.01 315.301 -211.248 157.768 -35.4137 PRESSAVG: 43518500 130.56 8.23803 -11.7818 8.23803 -97.2529 -19.1662 -11.7818 -19.1662 1.48016 GPRESSAVG: 43518500 131.121 5.15297 -11.8543 10.6845 -97.311 -20.8009 -12.3884 -18.8433 2.10035 TIMING: 43518500 CPU: 8908.08, 0.00854158/step Wall: 8908.08, 0.00854158/step, 15.3784 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43518500 1843.0059 10434.6030 6817.0503 84.8074 -67920.3344 -666.6129 0.0000 0.0000 22120.0084 -27287.4723 312.6373 -49407.4807 -27104.0043 310.6271 -168.6563 -148.4863 309626.8360 11.5959 11.9700 PRESSURE: 43519000 109.45 324.395 -104.065 324.395 160.669 -84.995 -104.065 -84.995 131.204 GPRESSURE: 43519000 95.6107 136.247 -126.264 322.402 184.348 26.5865 -370.518 -184.626 163.375 PRESSAVG: 43519000 73.353 -16.7065 -22.9724 -16.7065 -74.3418 18.8521 -22.9724 18.8521 2.94337 GPRESSAVG: 43519000 73.5988 -17.9469 -22.8548 -16.3271 -74.5328 18.8561 -24.2578 18.8482 3.10567 TIMING: 43519000 CPU: 8912.35, 0.00853394/step Wall: 8912.35, 0.00853394/step, 15.3635 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43519000 1845.1050 10312.3309 6812.5881 84.5715 -67942.0995 -759.2362 0.0000 0.0000 22095.5408 -27551.1994 312.2915 -49646.7402 -27376.2757 309.5210 133.7742 147.7780 309687.1930 0.6515 0.7239 PRESSURE: 43519500 477.626 -162.05 487.832 -162.05 -77.5937 294.628 487.832 294.628 -492.336 GPRESSURE: 43519500 446.719 -85.8269 539.907 -320.219 -91.6998 258.612 214.842 223.064 -354.917 PRESSAVG: 43519500 65.4724 27.0844 19.3384 27.0844 -88.0669 -32.9005 19.3384 -32.9005 35.371 GPRESSAVG: 43519500 64.4614 26.9299 18.824 29.6043 -87.9933 -33.165 19.7505 -31.8741 35.3609 TIMING: 43519500 CPU: 8916.6, 0.00849687/step Wall: 8916.6, 0.00849687/step, 15.2955 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43519500 1879.0857 10313.1902 6849.7551 71.8668 -67842.2343 -821.2000 0.0000 0.0000 21974.0531 -27575.4833 310.5744 -49549.5364 -27401.8569 309.9948 -30.7679 0.0342 310175.0542 4.2589 3.9430 LDB: ============= START OF LOAD BALANCING ============== 8921.97 LDB: ============== END OF LOAD BALANCING =============== 8921.97 LDB: =============== DONE WITH MIGRATION ================ 8921.97 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8922.31 LDB: Largest compute 98 load 0.044869 is 14.9% of average load 0.301520 LDB: Average compute 0.010276 is 3.4% of average load 0.301520 LDB: TIME 8922.31 LOAD: AVG 0.30152 MAX 0.325859 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8922.32 LOAD: AVG 0.30152 MAX 0.325859 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8922.32 LOAD: AVG 0.30152 MAX 0.317997 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8922.32 LDB: =============== DONE WITH MIGRATION ================ 8922.32 Info: useSync: 1 useProxySync: 0 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 70.1076 -243.118 -459.629 -243.118 118.735 9.84164 -459.629 9.84164 -184.344 GPRESSURE: 43520000 114.616 -190.64 -232.849 -116.349 261.657 191.397 -164.352 -41.6696 -297.828 PRESSAVG: 43520000 43.5254 43.8358 25.2355 43.8358 -101.551 6.00332 25.2355 6.00332 -18.1862 GPRESSAVG: 43520000 43.5847 43.2639 26.9219 42.6536 -98.8606 6.05523 25.1484 5.88821 -20.2073 TIMING: 43520000 CPU: 8920.89, 0.00857819/step Wall: 8920.89, 0.00857819/step, 15.4407 hours remaining, 3850.585938 MB of memory 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 1918.0434 10290.1114 6846.3625 95.2939 -67898.2307 -651.9200 0.0000 0.0000 21849.4450 -27550.8945 308.8132 -49400.3395 -27377.0500 309.1981 1.4996 26.1485 310381.1305 -25.4039 -25.1611 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43520000 PRESSURE: 43520500 -39.821 -443.398 -166.663 -443.398 -1079.61 147.563 -166.663 147.563 -293.657 GPRESSURE: 43520500 -37.0608 -416.1 5.04962 -270.334 -987.211 235.474 -237.307 -3.82436 -316.965 PRESSAVG: 43520500 17.8347 20.3589 39.0367 20.3589 -72.7989 8.39552 39.0367 8.39552 2.64639 GPRESSAVG: 43520500 16.9215 18.952 38.4608 22.6736 -75.4055 7.81956 41.1131 6.85135 1.88791 TIMING: 43520500 CPU: 8925.16, 0.00855288/step Wall: 8925.16, 0.00855288/step, 15.394 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43520500 1859.5500 10303.4751 6778.5142 81.9176 -67807.1927 -677.4692 0.0000 0.0000 21752.7373 -27708.4677 307.4464 -49461.2050 -27537.3665 308.3251 -471.0289 -447.0788 311105.0125 -17.4393 -18.8654 PRESSURE: 43521000 144.473 162.873 110.246 162.873 928.311 -148.912 110.246 -148.912 -181.994 GPRESSURE: 43521000 373.355 277.384 10.9633 -22.2433 992.19 -68.6181 48.343 -204.498 -373.406 PRESSAVG: 43521000 28.0221 60.3228 59.6182 60.3228 -65.4918 0.535093 59.6182 0.535093 -12.8754 GPRESSAVG: 43521000 28.5744 61.3739 58.7138 59.6364 -65.4188 -0.798807 61.363 1.5641 -12.9285 TIMING: 43521000 CPU: 8929.44, 0.00854405/step Wall: 8929.44, 0.00854405/step, 15.3769 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43521000 1923.7470 10272.5257 6764.9149 62.0903 -67886.2827 -710.4352 0.0000 0.0000 21931.9568 -27641.4832 309.9794 -49573.4400 -27470.7773 308.8316 296.9297 330.7130 309691.0642 -16.7817 -16.5910 PRESSURE: 43521500 -235.833 -231.622 130.484 -231.622 320.564 -50.8132 130.484 -50.8132 -208.908 GPRESSURE: 43521500 -291.411 -118.466 163.605 -210.526 326.268 60.4888 95.8929 -192.874 -98.8323 PRESSAVG: 43521500 3.93739 14.2331 -13.6558 14.2331 -0.978651 48.6548 -13.6558 48.6548 -36.0664 GPRESSAVG: 43521500 2.20719 12.1636 -11.758 15.5358 1.88413 50.5986 -15.4954 47.1088 -37.4021 TIMING: 43521500 CPU: 8933.77, 0.00866724/step Wall: 8933.77, 0.00866724/step, 15.5974 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43521500 1910.5829 10409.9715 6781.1989 84.0097 -67866.6804 -574.8967 0.0000 0.0000 21798.6845 -27457.1296 308.0958 -49255.8141 -27293.8121 310.0130 -41.3923 -21.3252 310707.9938 -11.0359 -11.1036 LDB: ============= START OF LOAD BALANCING ============== 8935.74 LDB: ============== END OF LOAD BALANCING =============== 8935.74 LDB: =============== DONE WITH MIGRATION ================ 8935.74 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8936.09 LDB: Largest compute 98 load 0.043751 is 14.5% of average load 0.302537 LDB: Average compute 0.010277 is 3.4% of average load 0.302537 LDB: TIME 8936.09 LOAD: AVG 0.302537 MAX 0.330847 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8936.1 LOAD: AVG 0.302537 MAX 0.330847 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8936.1 LOAD: AVG 0.302537 MAX 0.318747 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8936.1 LDB: =============== DONE WITH MIGRATION ================ 8936.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43522000 -17.3096 -117.492 -190.364 -117.492 216.891 -116.23 -190.364 -116.23 258.951 GPRESSURE: 43522000 -134.789 15.4059 -207.48 -74.5945 274.142 72.609 -36.0402 -258.783 373.147 PRESSAVG: 43522000 -7.2711 -16.3029 -23.6794 -16.3029 -3.24404 -44.077 -23.6794 -44.077 -25.3534 GPRESSAVG: 43522000 -7.72879 -17.4186 -25.7236 -15.625 -2.70867 -44.2674 -23.0904 -44.1281 -27.0479 TIMING: 43522000 CPU: 8938.04, 0.00855089/step Wall: 8938.04, 0.00855089/step, 15.3868 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43522000 1880.0874 10304.8253 6802.4616 77.6222 -67727.4904 -723.8666 0.0000 0.0000 21998.7139 -27387.6466 310.9230 -49386.3605 -27212.7530 309.8806 152.8441 170.8334 309198.1767 -11.9562 -12.4951 PRESSURE: 43522500 -9.1669 -103.903 23.8396 -103.903 -335.891 320.831 23.8396 320.831 315.547 GPRESSURE: 43522500 65.8579 -122.034 30.292 28.305 -267.875 188.037 9.45642 302.264 206.956 PRESSAVG: 43522500 -53.5975 -8.50116 -13.4934 -8.50116 86.7871 47.7614 -13.4934 47.7614 -0.756176 GPRESSAVG: 43522500 -52.261 -9.52862 -14.7007 -8.47024 87.323 47.1541 -13.6388 50.0844 -1.18424 TIMING: 43522500 CPU: 8942.3, 0.00850868/step Wall: 8942.3, 0.00850868/step, 15.3097 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43522500 1836.6775 10379.6701 6814.2587 86.9244 -67869.1000 -687.0651 0.0000 0.0000 22058.6126 -27380.0218 311.7695 -49438.6344 -27202.5114 310.1257 -9.8369 1.6465 311219.9288 10.8111 11.2926 PRESSURE: 43523000 519.846 35.3599 299.03 35.3599 -32.6524 -3.91578 299.03 -3.91578 -556.924 GPRESSURE: 43523000 523.137 177.857 397.98 -170.535 -51.0039 137.8 377.812 -95.8538 -515.986 PRESSAVG: 43523000 66.782 -16.3122 -5.61887 -16.3122 -11.9261 14.6697 -5.61887 14.6697 33.7112 GPRESSAVG: 43523000 64.9381 -14.7788 -4.08381 -16.7691 -12.0191 15.7355 -6.88152 16.683 34.5136 TIMING: 43523000 CPU: 8946.57, 0.00854178/step Wall: 8946.57, 0.00854178/step, 15.3681 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43523000 1834.6784 10429.6680 6813.7771 87.0046 -67837.1384 -571.8818 0.0000 0.0000 21965.0899 -27278.8022 310.4477 -49243.8921 -27105.9511 310.5566 -23.2435 -14.6176 309679.2140 29.5224 29.1442 LDB: ============= START OF LOAD BALANCING ============== 8949.39 LDB: ============== END OF LOAD BALANCING =============== 8949.39 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8949.39 LDB: ============= START OF LOAD BALANCING ============== 8949.74 LDB: Largest compute 1106 load 0.042984 is 14.2% of average load 0.302551 LDB: Average compute 0.010276 is 3.4% of average load 0.302551 LDB: TIME 8949.74 LOAD: AVG 0.302551 MAX 0.329178 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8949.74 LOAD: AVG 0.302551 MAX 0.329178 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8949.75 LOAD: AVG 0.302551 MAX 0.319098 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8949.75 LDB: =============== DONE WITH MIGRATION ================ 8949.75 Info: useSync: 1 useProxySync: 0 PRESSURE: 43523500 447.371 79.1591 -230.563 79.1591 141.858 85.3021 -230.563 85.3021 -336.282 GPRESSURE: 43523500 390.126 -45.8312 -55.0764 6.9915 124.159 -3.91167 -360.188 -67.436 -220.909 PRESSAVG: 43523500 2.54361 -21.5868 49.9112 -21.5868 -47.3133 -17.4159 49.9112 -17.4159 19.3119 GPRESSAVG: 43523500 3.61434 -18.7769 47.9669 -22.1199 -46.0332 -18.9823 49.2504 -15.4562 19.4231 TIMING: 43523500 CPU: 8950.86, 0.00858324/step Wall: 8950.86, 0.00858324/step, 15.4415 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43523500 1871.4732 10320.4670 6771.3116 91.7952 -67743.9439 -767.4226 0.0000 0.0000 22014.3457 -27441.9737 311.1439 -49456.3194 -27271.7995 310.1865 84.3158 97.7920 309410.0270 -8.4859 -7.6652 PRESSURE: 43524000 484.568 214.019 -20.3197 214.019 281.231 -185.066 -20.3197 -185.066 494.952 GPRESSURE: 43524000 652.575 214.059 -60.3801 102.904 190.201 -59.8179 -85.8345 99.5677 467.108 PRESSAVG: 43524000 -15.9818 -9.08988 7.12429 -9.08988 76.5704 45.6733 7.12429 45.6733 -22.5179 GPRESSAVG: 43524000 -17.5675 -6.48977 7.13103 -8.08369 76.8073 46.4599 7.09472 43.7923 -22.2575 TIMING: 43524000 CPU: 8955.13, 0.00854117/step Wall: 8955.13, 0.00854117/step, 15.3646 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43524000 1877.2676 10393.5514 6819.5716 84.0624 -67934.5063 -558.4235 0.0000 0.0000 21826.0485 -27492.4284 308.4826 -49318.4769 -27327.5669 310.4182 420.2502 436.6278 308860.3281 12.6902 12.3274 PRESSURE: 43524500 432.268 116.745 154.328 116.745 -687.884 229.906 154.328 229.906 338.764 GPRESSURE: 43524500 206.284 157.455 99.5612 288.707 -423.944 274.164 236.75 139.571 329.56 PRESSAVG: 43524500 46.1486 -53.7182 22.14 -53.7182 -30.157 3.45136 22.14 3.45136 11.9322 GPRESSAVG: 43524500 43.6455 -53.427 23.6609 -52.108 -32.8747 4.88767 21.047 3.6574 11.7289 TIMING: 43524500 CPU: 8959.41, 0.00855082/step Wall: 8959.41, 0.00855082/step, 15.3808 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43524500 1826.9799 10336.4121 6772.6780 86.7232 -68064.0892 -466.4635 0.0000 0.0000 22010.2195 -27497.5399 311.0856 -49507.7594 -27309.2999 309.8435 27.7162 37.3000 309453.7910 9.3079 7.4999 LDB: ============= START OF LOAD BALANCING ============== 8963.09 LDB: ============== END OF LOAD BALANCING =============== 8963.09 LDB: =============== DONE WITH MIGRATION ================ 8963.09 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8963.43 LDB: Largest compute 2961 load 0.043546 is 14.4% of average load 0.302133 LDB: Average compute 0.010309 is 3.4% of average load 0.302133 LDB: TIME 8963.44 LOAD: AVG 0.302133 MAX 0.327019 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8963.44 LOAD: AVG 0.302133 MAX 0.327019 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8963.44 LOAD: AVG 0.302133 MAX 0.318558 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8963.44 LDB: =============== DONE WITH MIGRATION ================ 8963.44 Info: useSync: 1 useProxySync: 0 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 -98.6746 -155.9 101.583 -155.9 -414.433 365.082 101.583 365.082 393.837 GPRESSURE: 43525000 -2.32722 -124.921 118.737 -55.7263 -603.111 450.595 103.513 216.468 464.905 PRESSAVG: 43525000 -67.6056 -35.8149 21.1405 -35.8149 56.8639 81.8641 21.1405 81.8641 -15.9161 GPRESSAVG: 43525000 -66.2371 -35.5673 20.6568 -36.0374 54.71 80.1386 21.1602 81.32 -15.6197 TIMING: 43525000 CPU: 8963.7, 0.00859544/step Wall: 8963.7, 0.00859544/step, 15.4599 hours remaining, 3850.585938 MB of memory 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 1859.0699 10405.7363 6822.2663 95.4647 -68026.2962 -585.1877 0.0000 0.0000 21859.3839 -27569.5628 308.9537 -49428.9468 -27394.7646 309.6512 -39.7568 -46.8445 310971.7517 -8.8859 -9.0489 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43525000 PRESSURE: 43525500 294.349 -498.892 -39.5913 -498.892 183.301 -238.421 -39.5913 -238.421 238.115 GPRESSURE: 43525500 270.14 -550.336 24.2213 -345.089 126.681 -415.355 -5.79841 -306.388 289.963 PRESSAVG: 43525500 -13.8879 -19.7949 -63.2633 -19.7949 56.2988 40.872 -63.2633 40.872 41.9034 GPRESSAVG: 43525500 -14.1389 -19.707 -62.7513 -18.2072 57.2819 40.614 -60.9834 39.3313 42.6267 TIMING: 43525500 CPU: 8967.96, 0.00851535/step Wall: 8967.96, 0.00851535/step, 15.3146 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43525500 1810.4825 10303.1918 6826.1820 89.9749 -67785.4533 -729.6241 0.0000 0.0000 21919.3505 -27565.8958 309.8013 -49485.2462 -27391.0840 310.2598 238.5882 228.9280 309540.2722 28.1048 28.5899 PRESSURE: 43526000 -300.424 87.9611 72.9546 87.9611 -611.444 384.976 72.9546 384.976 273.147 GPRESSURE: 43526000 -270.881 -47.2196 25.0287 163.666 -442.847 273.83 116.327 344.382 157.18 PRESSAVG: 43526000 -42.9547 37.9628 73.4717 37.9628 50.7689 47.3757 73.4717 47.3757 17.5264 GPRESSAVG: 43526000 -43.6202 38.292 71.3327 37.9043 51.5719 48.0517 73.3139 49.0758 17.7663 TIMING: 43526000 CPU: 8972.24, 0.00855137/step Wall: 8972.24, 0.00855137/step, 15.3782 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43526000 1844.4358 10177.3103 6818.3835 85.4803 -67852.1698 -748.8564 0.0000 0.0000 21831.7225 -27843.6937 308.5628 -49675.4162 -27670.0511 308.8334 -212.9071 -185.5158 309026.6102 8.4469 8.5727 LDB: ============= START OF LOAD BALANCING ============== 8976.8 LDB: ============== END OF LOAD BALANCING =============== 8976.8 LDB: =============== DONE WITH MIGRATION ================ 8976.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8977.15 LDB: Largest compute 103 load 0.043949 is 14.6% of average load 0.301552 LDB: Average compute 0.010296 is 3.4% of average load 0.301552 LDB: TIME 8977.15 LOAD: AVG 0.301552 MAX 0.336603 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8977.15 LOAD: AVG 0.301552 MAX 0.336603 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8977.16 LOAD: AVG 0.301552 MAX 0.31794 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8977.16 LDB: =============== DONE WITH MIGRATION ================ 8977.16 Info: useSync: 1 useProxySync: 0 PRESSURE: 43526500 -696.92 -133.236 -124.016 -133.236 -474.323 44.3657 -124.016 44.3657 -11.2218 GPRESSURE: 43526500 -488.99 -48.3583 -162.88 -128.234 -547.219 -79.7566 -3.15697 135.998 -65.0525 PRESSAVG: 43526500 -16.9695 15.5915 0.432206 15.5915 16.6464 -4.14842 0.432206 -4.14842 9.74426 GPRESSAVG: 43526500 -15.2488 14.6779 2.16515 17.827 14.9881 -6.04393 0.540994 -6.36592 9.20343 TIMING: 43526500 CPU: 8976.55, 0.00862207/step Wall: 8976.55, 0.00862207/step, 15.5042 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43526500 1896.4301 10376.0363 6855.9200 83.1172 -67974.4911 -675.6640 0.0000 0.0000 22029.3402 -27409.3113 311.3558 -49438.6515 -27239.1185 309.4030 -394.1549 -367.0871 309437.8896 3.1404 2.9809 PRESSURE: 43527000 269.492 125.624 -212.983 125.624 -571.867 48.6922 -212.983 48.6922 -466.827 GPRESSURE: 43527000 233.575 257.642 -197.376 24.3456 -441.035 -44.6484 -229.126 77.9924 -581.24 PRESSAVG: 43527000 -35.0148 2.47195 -33.955 2.47195 1.94247 56.9349 -33.955 56.9349 8.25515 GPRESSAVG: 43527000 -34.8976 0.629309 -36.6334 2.19818 1.8808 55.0444 -32.1827 57.2476 8.16886 TIMING: 43527000 CPU: 8980.79, 0.00847228/step Wall: 8980.79, 0.00847228/step, 15.2336 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43527000 1863.5939 10396.1761 6799.0927 85.0994 -67951.6124 -520.1584 0.0000 0.0000 21964.5383 -27363.2703 310.4399 -49327.8087 -27184.9690 311.0460 -256.4008 -262.8999 311687.6010 -8.2724 -8.2826 PRESSURE: 43527500 -394.783 330.62 -247.878 330.62 175.761 133.952 -247.878 133.952 -161.987 GPRESSURE: 43527500 -328.295 274.225 -387.391 274.157 127.279 210.16 -55.3972 -44.8901 -178.631 PRESSAVG: 43527500 -22.4217 -11.8928 5.7296 -11.8928 -3.6762 66.8127 5.7296 66.8127 0.870771 GPRESSAVG: 43527500 -21.5817 -11.8797 5.0518 -12.8535 -5.30212 67.6044 6.65366 65.969 2.57048 TIMING: 43527500 CPU: 8985.04, 0.00850038/step Wall: 8985.04, 0.00850038/step, 15.283 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43527500 1822.6334 10305.8885 6854.7837 79.8590 -67737.6927 -487.9114 0.0000 0.0000 21902.8512 -27259.5884 309.5681 -49162.4396 -27085.7072 310.0748 -127.0033 -126.5491 311361.6283 -8.4090 -8.1044 LDB: ============= START OF LOAD BALANCING ============== 8990.41 LDB: ============== END OF LOAD BALANCING =============== 8990.41 LDB: =============== DONE WITH MIGRATION ================ 8990.41 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8990.76 LDB: Largest compute 130 load 0.041212 is 13.7% of average load 0.300814 LDB: Average compute 0.010273 is 3.4% of average load 0.300814 LDB: TIME 8990.76 LOAD: AVG 0.300814 MAX 0.327023 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 8990.76 LOAD: AVG 0.300814 MAX 0.327023 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 8990.76 LOAD: AVG 0.300814 MAX 0.317235 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 8990.77 LDB: =============== DONE WITH MIGRATION ================ 8990.77 Info: useSync: 1 useProxySync: 0 PRESSURE: 43528000 760.466 -88.3362 -107.622 -88.3362 -353.865 769.24 -107.622 769.24 629.878 GPRESSURE: 43528000 801.454 66.1642 0.78417 -180.059 -400.287 715.518 -74.8543 656.492 644.46 PRESSAVG: 43528000 -47.1454 15.7826 33.4964 15.7826 25.726 14.1643 33.4964 14.1643 -13.4585 GPRESSAVG: 43528000 -44.7767 16.5449 32.3696 17.5663 24.6613 14.6875 32.2741 13.8361 -11.6896 TIMING: 43528000 CPU: 8989.31, 0.00854668/step Wall: 8989.31, 0.00854668/step, 15.365 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43528000 1866.4441 10439.1590 6789.1184 91.4080 -67799.5021 -553.8818 0.0000 0.0000 21954.3582 -27212.8961 310.2960 -49167.2543 -27039.8493 310.2685 345.4929 348.5423 309725.2334 -11.6260 -10.6017 PRESSURE: 43528500 15.2372 118.094 114.15 118.094 -83.8066 -73.7529 114.15 -73.7529 39.8745 GPRESSURE: 43528500 20.404 -20.046 78.8163 -14.6551 141.043 23.3092 239.945 -203.051 -156.405 PRESSAVG: 43528500 5.44416 -10.0637 34.4325 -10.0637 5.61398 -36.5469 34.4325 -36.5469 -32.4479 GPRESSAVG: 43528500 5.44048 -8.64015 36.5338 -10.0928 6.95918 -39.2954 37.2645 -35.2721 -33.0959 TIMING: 43528500 CPU: 8993.55, 0.00847383/step Wall: 8993.55, 0.00847383/step, 15.2329 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43528500 1895.3985 10525.2099 6806.6179 71.5820 -67973.8280 -540.6858 0.0000 0.0000 21905.5024 -27310.2031 309.6055 -49215.7056 -27136.0431 311.4120 -9.5650 1.6805 311206.3358 -7.1299 -6.8988 PRESSURE: 43529000 206.218 309.997 -70.8988 309.997 -197.449 -202.267 -70.8988 -202.267 -489.693 GPRESSURE: 43529000 289.248 104.259 -107.862 276.193 -237.061 -198.812 -113.652 57.1577 -482.241 PRESSAVG: 43529000 34.4143 6.06609 -16.564 6.06609 -12.634 -43.3575 -16.564 -43.3575 -0.321255 GPRESSAVG: 43529000 37.4864 5.26302 -16.5714 7.623 -14.2815 -43.7259 -16.2387 -43.6338 -3.064 TIMING: 43529000 CPU: 8997.78, 0.00847825/step Wall: 8997.78, 0.00847825/step, 15.2397 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43529000 1868.6108 10478.9853 6790.4234 91.6584 -67838.6479 -770.0137 0.0000 0.0000 21833.4993 -27545.4843 308.5879 -49378.9837 -27378.9190 309.9046 -160.3079 -143.3512 310515.6416 7.1530 6.7136 PRESSURE: 43529500 103.762 -186.484 296.572 -186.484 -328.533 191.331 296.572 191.331 543.191 GPRESSURE: 43529500 162.386 -166.072 198.215 -240.319 -312.746 443.586 295.262 457.495 493.514 PRESSAVG: 43529500 -58.2043 -11.1709 20.9886 -11.1709 13.286 -6.81137 20.9886 -6.81137 18.1371 GPRESSAVG: 43529500 -58.652 -10.0608 21.5451 -10.1927 12.7266 -7.18331 21.4044 -4.93549 19.0516 TIMING: 43529500 CPU: 9002.04, 0.00850449/step Wall: 9002.04, 0.00850448/step, 15.2856 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43529500 1868.1705 10377.6202 6797.7406 73.8676 -67973.1885 -574.5166 0.0000 0.0000 21812.3417 -27617.9645 308.2888 -49430.3062 -27451.3070 308.8376 106.1400 114.3847 311142.2050 -8.9271 -8.9579 LDB: ============= START OF LOAD BALANCING ============== 9004.01 LDB: ============== END OF LOAD BALANCING =============== 9004.01 LDB: =============== DONE WITH MIGRATION ================ 9004.01 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9004.35 LDB: Largest compute 98 load 0.043949 is 14.6% of average load 0.301863 LDB: Average compute 0.010246 is 3.4% of average load 0.301863 LDB: TIME 9004.36 LOAD: AVG 0.301863 MAX 0.323617 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9004.36 LOAD: AVG 0.301863 MAX 0.323617 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9004.36 LOAD: AVG 0.301863 MAX 0.318226 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9004.36 LDB: =============== DONE WITH MIGRATION ================ 9004.36 Info: useSync: 1 useProxySync: 0 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 -299.101 -143.313 -11.9297 -143.313 -139.915 -58.6255 -11.9297 -58.6255 -439.626 GPRESSURE: 43530000 -346.148 -252.261 -30.0808 -83.2069 -22.9491 -64.2442 71.9979 49.0063 -501.319 PRESSAVG: 43530000 -16.0724 45.9668 19.759 45.9668 -21.9304 50.3955 19.759 50.3955 -1.24497 GPRESSAVG: 43530000 -15.5052 46.3676 19.8956 44.2724 -22.6462 49.8123 19.9673 49.527 -0.899429 TIMING: 43530000 CPU: 9006.33, 0.00858602/step Wall: 9006.33, 0.00858602/step, 15.431 hours remaining, 3850.585938 MB of memory 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 1819.2886 10243.9277 6831.2036 79.3079 -67608.6474 -789.1931 0.0000 0.0000 21928.0630 -27496.0496 309.9244 -49424.1126 -27320.6811 309.7870 -292.8809 -290.1390 311384.2244 -13.0826 -13.0170 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43530000 PRESSURE: 43530500 987.187 -155.959 211.668 -155.959 122.619 221.513 211.668 221.513 -36.3674 GPRESSURE: 43530500 884.844 -363.429 207.542 -158.587 213.622 214.488 113.056 207.893 6.99615 PRESSAVG: 43530500 -44.7975 48.1838 13.3596 48.1838 -15.3759 -2.57518 13.3596 -2.57518 -42.3348 GPRESSAVG: 43530500 -45.7042 48.9144 14.0288 49.6789 -14.0344 -0.765155 11.8031 -1.59035 -42.6428 TIMING: 43530500 CPU: 9010.57, 0.00847628/step Wall: 9010.57, 0.00847627/step, 15.2326 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43530500 1864.0916 10337.3627 6862.9846 81.2015 -67852.6742 -439.9652 0.0000 0.0000 21899.6167 -27247.3823 309.5223 -49146.9990 -27069.4193 310.3858 357.8127 368.4873 309517.3477 -34.1694 -34.1271 PRESSURE: 43531000 470.015 437.31 140.677 437.31 582.97 -428.495 140.677 -428.495 -112.729 GPRESSURE: 43531000 498.922 537.007 172.797 468.354 426.826 -269.572 132.614 -516.11 37.7053 PRESSAVG: 43531000 39.129 54.3025 67.8483 54.3025 10.4175 -8.29927 67.8483 -8.29927 3.91576 GPRESSAVG: 43531000 40.152 55.6892 68.0075 53.4496 11.9909 -8.24706 67.8249 -10.4995 2.16996 TIMING: 43531000 CPU: 9014.81, 0.00847707/step Wall: 9014.81, 0.00847707/step, 15.2328 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43531000 1872.4605 10360.8362 6832.7127 82.2783 -67996.5272 -438.5104 0.0000 0.0000 22161.6061 -27125.1438 313.2252 -49286.7499 -26961.1069 311.8103 313.4186 321.1514 310534.0774 17.8207 18.1043 LDB: ============= START OF LOAD BALANCING ============== 9017.64 LDB: ============== END OF LOAD BALANCING =============== 9017.64 LDB: =============== DONE WITH MIGRATION ================ 9017.64 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9017.98 LDB: Largest compute 98 load 0.047328 is 15.7% of average load 0.301268 LDB: Average compute 0.010264 is 3.4% of average load 0.301268 LDB: TIME 9017.99 LOAD: AVG 0.301268 MAX 0.326559 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9017.99 LOAD: AVG 0.301268 MAX 0.326559 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9017.99 LOAD: AVG 0.301268 MAX 0.317667 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9018 LDB: =============== DONE WITH MIGRATION ================ 9018 Info: useSync: 1 useProxySync: 0 PRESSURE: 43531500 -621.627 79.3082 -67.8722 79.3082 -371.332 419.437 -67.8722 419.437 -99.0057 GPRESSURE: 43531500 -552.675 225.72 -87.0822 84.5619 -357.85 392.872 72.0113 315.399 -15.7138 PRESSAVG: 43531500 -11.3407 41.0313 84.7639 41.0313 13.5069 -28.2325 84.7639 -28.2325 11.6265 GPRESSAVG: 43531500 -12.0154 42.0748 84.3409 42.9886 11.495 -27.5378 83.619 -28.7285 13.314 TIMING: 43531500 CPU: 9019.08, 0.0085533/step Wall: 9019.08, 0.0085533/step, 15.3686 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43531500 1914.1553 10421.9776 6815.6933 87.7654 -67562.3065 -728.5346 0.0000 0.0000 22246.5777 -26804.6718 314.4262 -49051.2495 -26635.0826 312.3822 -363.9884 -308.7462 311452.6164 4.5976 4.2645 PRESSURE: 43532000 528.764 -190.706 192.947 -190.706 157.314 166.031 192.947 166.031 260.253 GPRESSURE: 43532000 362.905 -42.4438 118.774 -202.003 150.007 131.643 137.304 222.521 461.869 PRESSAVG: 43532000 23.1771 2.68751 23.2969 2.68751 10.5745 -20.211 23.2969 -20.211 3.18368 GPRESSAVG: 43532000 22.7784 1.94237 23.9643 3.48509 11.6213 -20.7891 24.4278 -18.8113 3.25988 TIMING: 43532000 CPU: 9023.35, 0.0085359/step Wall: 9023.35, 0.0085359/step, 15.3362 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43532000 1851.0479 10407.4611 6834.2246 85.8195 -67707.3818 -663.4837 0.0000 0.0000 22139.5386 -27052.7737 312.9133 -49192.3123 -26874.8710 312.0463 315.4437 324.9272 309884.0377 12.3117 12.5532 PRESSURE: 43532500 9.67491 138.754 -67.1303 138.754 -140.903 285.263 -67.1303 285.263 -9.87236 GPRESSURE: 43532500 28.2101 185.064 68.617 222.478 -227.042 141.468 -257.994 177.368 32.9537 PRESSAVG: 43532500 -4.53297 -30.4594 29.9562 -30.4594 15.1013 23.756 29.9562 23.756 -8.45831 GPRESSAVG: 43532500 -3.3099 -28.1322 27.8415 -30.5534 14.9644 24.3096 31.4255 23.6821 -7.29332 TIMING: 43532500 CPU: 9027.61, 0.00851093/step Wall: 9027.61, 0.00851093/step, 15.2901 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43532500 1877.1424 10268.4021 6852.1346 82.1129 -67697.0290 -749.3723 0.0000 0.0000 22036.2560 -27330.3532 311.4536 -49366.6092 -27163.2084 311.3374 -47.0335 -55.2926 312193.9734 0.7033 1.4537 LDB: ============= START OF LOAD BALANCING ============== 9031.27 LDB: ============== END OF LOAD BALANCING =============== 9031.27 LDB: =============== DONE WITH MIGRATION ================ 9031.27 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9031.61 LDB: Largest compute 140 load 0.047895 is 15.9% of average load 0.301263 LDB: Average compute 0.010240 is 3.4% of average load 0.301263 LDB: TIME 9031.61 LOAD: AVG 0.301263 MAX 0.328064 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9031.62 LOAD: AVG 0.301263 MAX 0.328064 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9031.62 LOAD: AVG 0.301263 MAX 0.317379 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9031.62 LDB: =============== DONE WITH MIGRATION ================ 9031.62 Info: useSync: 1 useProxySync: 0 PRESSURE: 43533000 -121.56 -142.887 -22.8509 -142.887 -448.59 236.698 -22.8509 236.698 -79.2941 GPRESSURE: 43533000 -263.102 -310.668 54.4965 -33.7804 -300.557 128.732 76.3981 143.401 -70.6217 PRESSAVG: 43533000 -11.3752 4.56342 -21.5008 4.56342 -24.4766 -18.9622 -21.5008 -18.9622 -12.7078 GPRESSAVG: 43533000 -11.51 4.07818 -21.4945 4.60602 -24.6863 -19.9537 -23.3976 -19.3006 -11.4591 TIMING: 43533000 CPU: 9031.85, 0.00849255/step Wall: 9031.85, 0.00849255/step, 15.2559 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43533000 1952.4192 10314.7107 6851.1505 87.0790 -67785.9622 -765.2997 0.0000 0.0000 21874.2125 -27471.6900 309.1633 -49345.9025 -27298.6097 310.5483 -216.4815 -211.4270 309953.6078 -16.1865 -15.8851 PRESSURE: 43533500 189.766 -316.61 5.29875 -316.61 -740.707 -363.023 5.29875 -363.023 -132.572 GPRESSURE: 43533500 13.7034 -371.307 -52.3021 -225.27 -469.817 -305.721 -29.1928 -31.3563 -273.033 PRESSAVG: 43533500 29.5122 24.8019 -20.3411 24.8019 -40.6122 38.3491 -20.3411 38.3491 22.4571 GPRESSAVG: 43533500 29.7358 23.7168 -16.176 24.7339 -40.1932 40.1761 -19.2434 37.7413 22.7775 TIMING: 43533500 CPU: 9036.09, 0.00847764/step Wall: 9036.09, 0.00847764/step, 15.228 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43533500 1904.2877 10408.6818 6837.4560 82.8016 -67666.5924 -686.6113 0.0000 0.0000 21832.7595 -27287.2169 308.5774 -49119.9765 -27116.6928 310.4180 -227.8374 -243.0486 311627.8312 3.7857 4.1067 PRESSURE: 43534000 -406.686 -139.229 -101.343 -139.229 -372.631 -92.5283 -101.343 -92.5283 151.556 GPRESSURE: 43534000 -280.93 -192.211 -123.563 -397.622 -292.207 -239.313 -84.9519 -188.817 45.1222 PRESSAVG: 43534000 -72.5506 9.33348 -20.5741 9.33348 32.4813 -8.6187 -20.5741 -8.6187 -10.5738 GPRESSAVG: 43534000 -73.0213 10.7598 -21.5872 9.83428 32.5828 -8.94755 -21.7202 -8.18388 -11.4383 TIMING: 43534000 CPU: 9040.33, 0.00847723/step Wall: 9040.33, 0.00847723/step, 15.2261 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43534000 1851.4722 10274.3592 6778.7398 79.5114 -67580.6902 -695.7131 0.0000 0.0000 21913.8916 -27378.4291 309.7241 -49292.3207 -27207.9370 310.1070 -209.2540 -176.0049 311827.7834 -16.8811 -17.2923 LDB: ============= START OF LOAD BALANCING ============== 9044.83 LDB: ============== END OF LOAD BALANCING =============== 9044.83 LDB: =============== DONE WITH MIGRATION ================ 9044.84 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9045.17 LDB: Largest compute 98 load 0.043725 is 14.5% of average load 0.302292 LDB: Average compute 0.010263 is 3.4% of average load 0.302292 LDB: TIME 9045.18 LOAD: AVG 0.302292 MAX 0.32563 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9045.18 LOAD: AVG 0.302292 MAX 0.32563 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9045.18 LOAD: AVG 0.302292 MAX 0.318797 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9045.18 LDB: =============== DONE WITH MIGRATION ================ 9045.18 Info: useSync: 1 useProxySync: 0 PRESSURE: 43534500 143.491 319.508 190.784 319.508 1.46239 196.806 190.784 196.806 -10.3922 GPRESSURE: 43534500 121.08 307.063 258.279 196.689 110.317 94.2409 19.4354 125.742 -69.1314 PRESSAVG: 43534500 30.9751 -4.11236 17.2557 -4.11236 -45.0674 27.7927 17.2557 27.7927 8.14911 GPRESSAVG: 43534500 31.5899 -5.77676 19.6723 -4.32761 -46.0291 27.9971 21.5166 28.6461 9.36873 TIMING: 43534500 CPU: 9044.57, 0.00847444/step Wall: 9044.57, 0.00847444/step, 15.2199 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43534500 1843.4111 10289.4441 6751.1465 73.9447 -67852.3333 -501.2864 0.0000 0.0000 21902.9333 -27492.7401 309.5692 -49395.6733 -27323.2851 309.1220 44.8538 54.0886 310686.8088 -1.9811 -1.6901 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 -198.788 407.109 -397.232 407.109 136.31 -13.8391 -397.232 -13.8391 -482.429 GPRESSURE: 43535000 -78.2307 451.372 -406.68 456.593 41.3022 27.949 -402.38 8.82467 -462.592 PRESSAVG: 43535000 -20.1908 24.6615 -6.47193 24.6615 13.6128 -31.6967 -6.47193 -31.6967 -0.515102 GPRESSAVG: 43535000 -18.9029 25.3868 -7.17251 23.3444 12.406 -32.9059 -5.28764 -30.5503 -0.656113 TIMING: 43535000 CPU: 9048.86, 0.00857827/step Wall: 9048.86, 0.00857827/step, 15.4051 hours remaining, 3850.585938 MB of memory 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 1842.4293 10421.5325 6785.2237 77.4093 -67696.8375 -738.7732 0.0000 0.0000 21790.5670 -27518.4489 307.9811 -49309.0159 -27346.1636 310.1485 -181.6356 -166.5068 310488.6601 -2.3644 -2.3844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43535000 PRESSURE: 43535500 -305.114 -95.2553 -40.746 -95.2553 -91.8185 -58.5134 -40.746 -58.5134 309.926 GPRESSURE: 43535500 -295.891 -31.052 208.439 -317.425 165.542 -78.3495 -33.1337 -7.4061 168.091 PRESSAVG: 43535500 56.1302 48.7343 -6.5094 48.7343 47.2319 -48.6365 -6.5094 -48.6365 -27.2626 GPRESSAVG: 43535500 55.6961 46.8769 -7.20443 50.4163 48.9132 -48.1871 -7.26544 -49.8026 -28.0961 TIMING: 43535500 CPU: 9053.11, 0.0085013/step Wall: 9053.11, 0.0085013/step, 15.2657 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43535500 1846.1334 10282.2021 6831.2816 91.8202 -67791.1444 -676.5028 0.0000 0.0000 22166.8872 -27249.3226 313.2999 -49416.2098 -27070.8882 309.8450 -29.0023 12.5803 310665.2715 25.3665 25.5044 LDB: ============= START OF LOAD BALANCING ============== 9058.47 LDB: ============== END OF LOAD BALANCING =============== 9058.47 LDB: =============== DONE WITH MIGRATION ================ 9058.47 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9058.81 LDB: Largest compute 1282 load 0.042076 is 14.0% of average load 0.299854 LDB: Average compute 0.010239 is 3.4% of average load 0.299854 LDB: TIME 9058.81 LOAD: AVG 0.299854 MAX 0.325824 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9058.81 LOAD: AVG 0.299854 MAX 0.325824 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9058.82 LOAD: AVG 0.299854 MAX 0.316284 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9058.82 LDB: =============== DONE WITH MIGRATION ================ 9058.82 Info: useSync: 1 useProxySync: 0 PRESSURE: 43536000 -120.743 7.93181 -352.507 7.93181 42.8714 313.557 -352.507 313.557 128.752 GPRESSURE: 43536000 94.201 -88.3741 -417.745 -201.374 -62.0642 397.507 -392.63 175.522 46.5757 PRESSAVG: 43536000 -5.07644 70.0316 -58.5112 70.0316 -40.0883 19.7818 -58.5112 19.7818 -32.5634 GPRESSAVG: 43536000 -5.21443 70.9203 -60.1896 70.4299 -41.441 19.4018 -56.057 20.8762 -31.1166 TIMING: 43536000 CPU: 9057.36, 0.00849604/step Wall: 9057.36, 0.00849604/step, 15.2551 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43536000 1910.0722 10355.5205 6815.8936 73.5356 -67643.5935 -676.3077 0.0000 0.0000 21872.8547 -27292.0246 309.1441 -49164.8793 -27115.6747 310.4743 16.9602 26.2375 310823.4896 -25.9094 -25.9240 PRESSURE: 43536500 -97.4924 67.2005 -58.9041 67.2005 -514.576 248.801 -58.9041 248.801 100.016 GPRESSURE: 43536500 -167.61 -1.86447 -57.7333 -109.768 -437.607 327.114 99.3187 239.474 155.495 PRESSAVG: 43536500 17.0844 71.3147 -65.7665 71.3147 15.6085 25.6228 -65.7665 25.6228 -14.5548 GPRESSAVG: 43536500 17.213 71.371 -64.3634 68.5367 17.7204 26.9966 -66.9559 25.0942 -17.4195 TIMING: 43536500 CPU: 9061.61, 0.00850102/step Wall: 9061.61, 0.00850102/step, 15.2629 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43536500 1857.1071 10393.0699 6794.5007 83.2342 -68031.4970 -449.1996 0.0000 0.0000 21686.6290 -27666.1557 306.5120 -49352.7847 -27493.3896 309.9128 -170.6844 -149.9071 310699.8381 6.0460 5.8380 PRESSURE: 43537000 -508.755 289.577 -222.605 289.577 -343.118 184.21 -222.605 184.21 82.6047 GPRESSURE: 43537000 -428.607 196.402 -107.956 139.42 -319.863 162.893 -228.63 171.906 33.9568 PRESSAVG: 43537000 33.6568 26.6597 10.9203 26.6597 -11.3511 -17.5412 10.9203 -17.5412 -2.32079 GPRESSAVG: 43537000 32.7782 26.2744 10.9245 26.6203 -13.3534 -17.0598 11.7121 -16.6632 -3.66849 TIMING: 43537000 CPU: 9065.84, 0.00846812/step Wall: 9065.84, 0.00846811/step, 15.2026 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43537000 1884.3211 10215.3921 6798.5844 77.9414 -68048.5186 -637.6347 0.0000 0.0000 21788.0019 -27921.9125 307.9448 -49709.9143 -27745.3660 308.4476 -256.4227 -238.1710 310445.7492 6.6616 5.2521 PRESSURE: 43537500 -20.7358 234.805 -64.4386 234.805 326.224 20.6138 -64.4386 20.6138 -173.986 GPRESSURE: 43537500 -66.1692 131.297 -5.87877 417.784 331.939 37.8672 -73.6343 31.9939 -82.4268 PRESSAVG: 43537500 35.7855 17.93 -18.6913 17.93 -19.0114 -4.5946 -18.6913 -4.5946 12.5232 GPRESSAVG: 43537500 36.6768 21.3183 -20.7699 20.6572 -19.3823 -3.43613 -17.7076 -4.50128 13.4684 TIMING: 43537500 CPU: 9070.1, 0.00852442/step Wall: 9070.1, 0.00852442/step, 15.3025 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43537500 1856.8326 10220.0946 6797.7952 91.6972 -68133.8830 -546.0074 0.0000 0.0000 21959.8793 -27753.5916 310.3741 -49713.4709 -27577.7483 307.5114 43.8342 61.1145 310501.8772 9.7658 10.2543 LDB: ============= START OF LOAD BALANCING ============== 9072.07 LDB: ============== END OF LOAD BALANCING =============== 9072.07 LDB: =============== DONE WITH MIGRATION ================ 9072.07 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9072.41 LDB: Largest compute 89 load 0.039620 is 13.2% of average load 0.300236 LDB: Average compute 0.010239 is 3.4% of average load 0.300236 LDB: TIME 9072.42 LOAD: AVG 0.300236 MAX 0.321177 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9072.42 LOAD: AVG 0.300236 MAX 0.321177 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9072.42 LOAD: AVG 0.300236 MAX 0.316703 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9072.42 LDB: =============== DONE WITH MIGRATION ================ 9072.42 Info: useSync: 1 useProxySync: 0 PRESSURE: 43538000 -206.819 -62.6515 -248.745 -62.6515 376.162 -285.895 -248.745 -285.895 79.9993 GPRESSURE: 43538000 -59.6662 -118.51 -244.152 -15.1431 460.439 -281.624 -205.331 -235.076 -24.4272 PRESSAVG: 43538000 -5.42684 -20.5432 -7.56835 -20.5432 2.36237 -8.77125 -7.56835 -8.77125 20.1212 GPRESSAVG: 43538000 -6.50138 -19.5525 -6.69127 -19.3541 2.44628 -9.32491 -9.36625 -8.55174 21.3598 TIMING: 43538000 CPU: 9074.37, 0.00853836/step Wall: 9074.37, 0.00853836/step, 15.3264 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43538000 1893.9043 10329.6010 6801.3136 74.2202 -67625.7647 -551.4011 0.0000 0.0000 21875.0400 -27203.0868 309.1750 -49078.1268 -27038.6508 309.1013 83.1140 125.4485 310541.2905 5.6856 5.7682 PRESSURE: 43538500 -27.4894 78.1247 -542.75 78.1247 -620.615 -66.4657 -542.75 -66.4657 -51.0309 GPRESSURE: 43538500 46.7825 132.787 -560.687 -110.415 -667.446 54.1336 -456.094 -135.35 -46.6638 PRESSAVG: 43538500 -1.02971 -30.2454 -25.0549 -30.2454 -24.5838 -81.0926 -25.0549 -81.0926 0.080081 GPRESSAVG: 43538500 -0.940764 -28.0087 -25.0326 -30.5193 -22.4669 -82.3404 -25.2888 -79.3824 0.577404 TIMING: 43538500 CPU: 9078.63, 0.00851699/step Wall: 9078.63, 0.00851699/step, 15.2868 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43538500 1884.3308 10264.7940 6763.8032 83.9659 -67624.1146 -646.3303 0.0000 0.0000 22143.4617 -27130.0894 312.9688 -49273.5511 -26957.5898 310.6725 -233.0451 -222.4425 311935.6424 -8.5111 -7.6101 PRESSURE: 43539000 -425.838 400.064 10.9761 400.064 -4.90807 259.472 10.9761 259.472 -102.974 GPRESSURE: 43539000 -388.085 346.712 149.678 296.99 77.0488 392.081 -98.8814 94.3217 -177.825 PRESSAVG: 43539000 79.3929 81.5256 -14.5044 81.5256 -55.2568 42.0741 -14.5044 42.0741 9.88869 GPRESSAVG: 43539000 78.7736 82.198 -15.9218 81.3767 -54.6811 42.4827 -13.9123 41.4131 10.8425 TIMING: 43539000 CPU: 9082.87, 0.00847631/step Wall: 9082.87, 0.00847631/step, 15.2126 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43539000 1913.9304 10261.9554 6844.9595 76.1150 -67656.1778 -688.4932 0.0000 0.0000 21786.8003 -27460.9105 307.9278 -49247.7108 -27289.2230 310.7404 -177.9066 -162.9538 311582.3491 11.3416 11.6450 LDB: ============= START OF LOAD BALANCING ============== 9085.69 LDB: ============== END OF LOAD BALANCING =============== 9085.69 LDB: =============== DONE WITH MIGRATION ================ 9085.69 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9086.03 LDB: Largest compute 89 load 0.040056 is 13.3% of average load 0.301687 LDB: Average compute 0.010244 is 3.4% of average load 0.301687 LDB: TIME 9086.04 LOAD: AVG 0.301687 MAX 0.326077 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9086.04 LOAD: AVG 0.301687 MAX 0.326077 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9086.04 LOAD: AVG 0.301687 MAX 0.317978 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9086.04 LDB: =============== DONE WITH MIGRATION ================ 9086.05 Info: useSync: 1 useProxySync: 0 PRESSURE: 43539500 -157.858 -221.1 -37.498 -221.1 -322.173 -362.329 -37.498 -362.329 641.18 GPRESSURE: 43539500 -60.4396 -25.5787 -2.16804 -112.039 -285.183 -375.463 -54.9918 -208.615 591.613 PRESSAVG: 43539500 78.962 29.8052 -22.3616 29.8052 -83.3189 72.9799 -22.3616 72.9799 -13.1885 GPRESSAVG: 43539500 77.4664 30.4562 -22.2553 30.2438 -85.6111 71.6095 -22.8763 72.8162 -14.0434 TIMING: 43539500 CPU: 9087.12, 0.00849998/step Wall: 9087.12, 0.00849998/step, 15.2539 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43539500 1878.1534 10314.2291 6766.3544 71.3698 -67765.7573 -514.6077 0.0000 0.0000 22072.9536 -27177.3046 311.9722 -49250.2582 -27000.3214 310.4940 53.7163 81.9970 311008.9954 -5.8485 -7.3960 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 545.74 -311.948 286.934 -311.948 551.723 205.604 286.934 205.604 -434.855 GPRESSURE: 43540000 727.155 -112.495 463.051 -310.903 337.001 144.494 298.404 256.234 -282.2 PRESSAVG: 43540000 23.3267 24.9326 -29.5954 24.9326 42.303 45.3025 -29.5954 45.3025 -6.88149 GPRESSAVG: 43540000 23.4587 24.2341 -27.7846 26.2295 43.0192 45.9554 -27.8773 47.0879 -8.00537 TIMING: 43540000 CPU: 9091.37, 0.00850382/step Wall: 9091.37, 0.00850382/step, 15.2596 hours remaining, 3850.585938 MB of memory 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 1880.2120 10323.1682 6812.6447 88.3086 -68046.6254 -307.3298 0.0000 0.0000 21887.4791 -27362.1425 309.3508 -49249.6216 -27187.1628 310.2433 220.8692 260.6523 311449.0682 19.5827 19.4909 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43540000 PRESSURE: 43540500 399.837 450.841 325.056 450.841 249.148 88.6158 325.056 88.6158 -210.118 GPRESSURE: 43540500 329.181 599.403 229.816 539.319 181.235 -8.75889 420.119 174.085 -12.352 PRESSAVG: 43540500 80.5679 0.0576064 21.1092 0.0576064 -26.485 52.0342 21.1092 52.0342 12.8976 GPRESSAVG: 43540500 80.0162 0.221682 22.4698 -1.99196 -26.9471 52.5305 20.3701 51.3989 15.419 TIMING: 43540500 CPU: 9095.64, 0.00853837/step Wall: 9095.64, 0.00853837/step, 15.3204 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43540500 1842.3885 10270.9218 6785.5487 84.7478 -67641.4333 -625.7272 0.0000 0.0000 21965.4106 -27318.1430 310.4523 -49283.5535 -27139.4751 309.3227 146.2890 166.0213 310431.0099 22.3268 22.8294 LDB: ============= START OF LOAD BALANCING ============== 9099.3 LDB: ============== END OF LOAD BALANCING =============== 9099.3 LDB: =============== DONE WITH MIGRATION ================ 9099.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9099.64 LDB: Largest compute 2942 load 0.042120 is 14.0% of average load 0.301623 LDB: Average compute 0.010289 is 3.4% of average load 0.301623 LDB: TIME 9099.64 LOAD: AVG 0.301623 MAX 0.324841 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9099.64 LOAD: AVG 0.301623 MAX 0.324841 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9099.65 LOAD: AVG 0.301623 MAX 0.318076 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9099.65 LDB: =============== DONE WITH MIGRATION ================ 9099.65 Info: useSync: 1 useProxySync: 0 PRESSURE: 43541000 214.66 -66.1481 73.1079 -66.1481 -191.202 183.442 73.1079 183.442 -32.0223 GPRESSURE: 43541000 113.465 76.2722 173.132 25.7079 -158.814 221.467 169.765 103.207 76.6369 PRESSAVG: 43541000 107.632 -3.23231 47.1001 -3.23231 -106.238 36.6795 47.1001 36.6795 38.291 GPRESSAVG: 43541000 106.524 -3.9406 45.5674 -2.46799 -103.839 37.5328 51.368 37.3278 35.4133 TIMING: 43541000 CPU: 9099.89, 0.00849317/step Wall: 9099.89, 0.00849317/step, 15.2382 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43541000 1832.0459 10490.4374 6823.2029 78.0978 -68183.4042 -441.3726 0.0000 0.0000 22200.9385 -27200.0543 313.7811 -49400.9927 -27024.3496 310.7327 -2.8549 10.4295 309421.4878 13.2283 12.6993 PRESSURE: 43541500 34.9327 -107.596 101.132 -107.596 66.6857 244.332 101.132 244.332 -231.966 GPRESSURE: 43541500 109.728 -93.6882 54.8738 54.8452 207.032 200.963 394.719 133.986 -289.364 PRESSAVG: 43541500 17.8087 10.1465 1.65703 10.1465 -23.2839 33.504 1.65703 33.504 -3.51419 GPRESSAVG: 43541500 18.8861 10.978 3.15509 10.1683 -23.7652 32.021 4.27199 34.4533 -4.20025 TIMING: 43541500 CPU: 9104.15, 0.00852331/step Wall: 9104.15, 0.00852331/step, 15.2911 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43541500 1870.4165 10455.8950 6802.5477 79.1273 -67980.2766 -509.7026 0.0000 0.0000 21841.2310 -27440.7616 308.6971 -49281.9927 -27271.1029 309.8874 -43.4491 9.1318 309535.4384 -2.9965 -3.0264 PRESSURE: 43542000 -476.523 -118.379 121.473 -118.379 -347.75 244.152 121.473 244.152 -137.308 GPRESSURE: 43542000 -352.984 -128.636 120.272 -204.813 -366.789 306.711 -35.0415 204.382 -213.23 PRESSAVG: 43542000 56.3074 64.6401 44.9213 64.6401 -27.8904 -18.9944 44.9213 -18.9944 -7.20263 GPRESSAVG: 43542000 54.9776 63.4174 44.4242 66.0978 -27.6274 -19.0325 42.7033 -19.2327 -7.01315 TIMING: 43542000 CPU: 9108.43, 0.0085611/step Wall: 9108.43, 0.0085611/step, 15.3577 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43542000 1849.9098 10440.9801 6801.7249 97.1847 -67663.3338 -799.7402 0.0000 0.0000 21816.4635 -27456.8111 308.3471 -49273.2746 -27289.6835 309.1923 -320.5272 -311.0009 310982.2576 7.0714 6.7790 LDB: ============= START OF LOAD BALANCING ============== 9112.93 LDB: ============== END OF LOAD BALANCING =============== 9112.93 LDB: =============== DONE WITH MIGRATION ================ 9112.93 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9113.27 LDB: Largest compute 98 load 0.042598 is 14.2% of average load 0.300090 LDB: Average compute 0.010263 is 3.4% of average load 0.300090 LDB: TIME 9113.27 LOAD: AVG 0.30009 MAX 0.325983 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9113.27 LOAD: AVG 0.30009 MAX 0.325983 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9113.28 LOAD: AVG 0.30009 MAX 0.316252 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9113.28 LDB: =============== DONE WITH MIGRATION ================ 9113.28 Info: useSync: 1 useProxySync: 0 PRESSURE: 43542500 -63.9725 179.023 -113.996 179.023 50.437 -108.235 -113.996 -108.235 176.854 GPRESSURE: 43542500 -154.068 120.247 -181.131 242.687 74.1489 -192.971 -46.8816 -182.623 258.963 PRESSAVG: 43542500 70.9921 -25.9798 -8.69539 -25.9798 -14.9432 1.85458 -8.69539 1.85458 29.4322 GPRESSAVG: 43542500 71.8595 -24.847 -8.97649 -28.0429 -15.6739 4.98793 -6.69408 0.625307 29.9708 TIMING: 43542500 CPU: 9112.67, 0.00848348/step Wall: 9112.67, 0.00848348/step, 15.2172 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43542500 1861.6046 10383.6917 6775.2507 78.2948 -67874.8509 -558.2978 0.0000 0.0000 21952.3216 -27381.9853 310.2673 -49334.3069 -27202.0580 309.1133 54.4394 59.6814 309812.0859 28.4937 28.7188 PRESSURE: 43543000 195.697 -316.661 213.431 -316.661 -634.358 230.102 213.431 230.102 122.278 GPRESSURE: 43543000 45.7482 -365.139 245.19 -349.098 -440.671 172.744 35.4422 183.662 73.096 PRESSAVG: 43543000 53.4147 77.4977 11.551 77.4977 -42.735 -30.7851 11.551 -30.7851 32.3338 GPRESSAVG: 43543000 53.8773 76.4773 11.1476 75.3243 -40.3975 -32.6778 10.4464 -31.4096 31.4251 TIMING: 43543000 CPU: 9116.92, 0.00849085/step Wall: 9116.92, 0.00849085/step, 15.2293 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43543000 1831.6888 10365.5438 6794.0471 84.4293 -68173.9017 -464.9400 0.0000 0.0000 21880.2040 -27682.9286 309.2480 -49563.1327 -27508.5183 309.3076 -105.4610 -107.2756 310190.7322 14.3379 14.9683 PRESSURE: 43543500 467.302 18.4405 -198.513 18.4405 89.9758 -93.1858 -198.513 -93.1858 -212.083 GPRESSURE: 43543500 443.24 114.712 -138.987 -1.66415 186.423 -17.1314 -124.897 -250.43 -285.33 PRESSAVG: 43543500 113.409 2.32518 0.320117 2.32518 -123.886 18.3963 0.320117 18.3963 -7.74214 GPRESSAVG: 43543500 113.52 2.14826 -1.97934 4.01467 -123.358 18.6172 -0.895478 15.7939 -7.81994 TIMING: 43543500 CPU: 9121.16, 0.00849431/step Wall: 9121.16, 0.00849431/step, 15.2343 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43543500 1872.7126 10505.4405 6710.4059 71.1111 -67737.6931 -607.2834 0.0000 0.0000 21919.1016 -27266.2046 309.7977 -49185.3063 -27094.4892 309.5157 115.0646 114.7775 311505.4372 -6.0729 -5.8859 LDB: ============= START OF LOAD BALANCING ============== 9126.53 LDB: ============== END OF LOAD BALANCING =============== 9126.53 LDB: =============== DONE WITH MIGRATION ================ 9126.53 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9126.87 LDB: Largest compute 98 load 0.043455 is 14.5% of average load 0.300014 LDB: Average compute 0.010222 is 3.4% of average load 0.300014 LDB: TIME 9126.88 LOAD: AVG 0.300014 MAX 0.326354 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9126.88 LOAD: AVG 0.300014 MAX 0.326354 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9126.88 LOAD: AVG 0.300014 MAX 0.316123 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9126.88 LDB: =============== DONE WITH MIGRATION ================ 9126.89 Info: useSync: 1 useProxySync: 0 PRESSURE: 43544000 154.036 -229.311 -177.431 -229.311 -477.216 -146.098 -177.431 -146.098 -829.241 GPRESSURE: 43544000 180.667 -190.98 -222.336 -160.136 -392.179 -262.71 -11.248 -33.8546 -829.314 PRESSAVG: 43544000 104.348 35.8945 60.7756 35.8945 -122.4 -20.5432 60.7756 -20.5432 -1.43328 GPRESSAVG: 43544000 105.007 35.5042 60.1579 35.3439 -121.493 -21.1719 60.7491 -21.9069 -1.6906 TIMING: 43544000 CPU: 9125.43, 0.00852773/step Wall: 9125.43, 0.00852773/step, 15.2931 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43544000 1899.5823 10388.2569 6796.1171 79.3221 -67788.0033 -560.0431 0.0000 0.0000 21876.0159 -27308.7522 309.1888 -49184.7681 -27140.3460 309.5423 -384.1400 -346.9418 312375.1076 -6.4953 -6.0591 PRESSURE: 43544500 218.209 -28.2564 342.994 -28.2564 585.858 187.569 342.994 187.569 -89.4049 GPRESSURE: 43544500 110.961 -116.837 99.5065 -62.6662 663.013 240.553 280.555 185.352 -14.631 PRESSAVG: 43544500 53.113 15.7784 21.8636 15.7784 -109.924 -12.816 21.8636 -12.816 21.3212 GPRESSAVG: 43544500 51.9146 14.3882 19.6311 15.9907 -107.914 -11.6791 22.5447 -14.8841 22.4131 TIMING: 43544500 CPU: 9129.64, 0.00841961/step Wall: 9129.64, 0.00841961/step, 15.098 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43544500 1881.3905 10402.6805 6807.2403 91.9424 -68174.3688 -289.1446 0.0000 0.0000 22045.2872 -27234.9724 311.5812 -49280.2596 -27071.9236 309.2010 238.2209 253.1143 312204.5244 -11.8301 -11.1955 WRITING COORDINATES TO DCD FILE AT STEP 43545000 WRITING COORDINATES TO RESTART FILE AT STEP 43545000 FINISHED WRITING RESTART COORDINATES PRESSURE: 43545000 192.222 -134.846 341.893 -134.846 -288.34 500.852 341.893 500.852 571.944 GPRESSURE: 43545000 207.456 -96.9687 330.528 -312.735 -292.188 523.811 299.172 356.384 619.987 PRESSAVG: 43545000 39.2679 26.5999 2.83429 26.5999 -94.577 -1.44756 2.83429 -1.44756 -9.68949 GPRESSAVG: 43545000 40.8974 24.8484 2.33077 21.1777 -94.4914 -1.56891 2.40233 -0.641364 -9.87489 TIMING: 43545000 CPU: 9133.89, 0.00850882/step Wall: 9133.89, 0.00850882/step, 15.2568 hours remaining, 3850.585938 MB of memory 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 1842.3908 10467.0255 6794.2710 81.1902 -67957.7015 -486.1983 0.0000 0.0000 22135.2606 -27123.7617 312.8529 -49259.0223 -26943.0831 310.6225 158.6086 178.4185 312321.8923 -21.6662 -21.1563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43545000 WRITING VELOCITIES TO RESTART FILE AT STEP 43545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43545500 -92.9428 39.7613 171.703 39.7613 -312.876 -213.371 171.703 -213.371 363.042 GPRESSURE: 43545500 1.73741 193.124 144.888 98.0278 -344.985 -124.352 182.837 -205.941 392.638 PRESSAVG: 43545500 85.2638 12.5496 92.6325 12.5496 -46.8144 84.872 92.6325 84.872 -12.5372 GPRESSAVG: 43545500 85.0124 11.6211 93.265 11.4084 -46.8359 85.1323 92.8766 81.9699 -10.5666 TIMING: 43545500 CPU: 9138.14, 0.00849342/step Wall: 9138.14, 0.00849342/step, 15.228 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43545500 1845.1043 10394.2963 6774.4421 72.7422 -67731.1882 -727.3342 0.0000 0.0000 21922.5316 -27449.4058 309.8462 -49371.9374 -27276.6657 310.3985 -14.2589 16.4637 311209.6472 8.6374 9.2033 LDB: ============= START OF LOAD BALANCING ============== 9140.11 LDB: ============== END OF LOAD BALANCING =============== 9140.11 LDB: =============== DONE WITH MIGRATION ================ 9140.11 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9140.45 LDB: Largest compute 2882 load 0.041476 is 13.8% of average load 0.300900 LDB: Average compute 0.010258 is 3.4% of average load 0.300900 LDB: TIME 9140.45 LOAD: AVG 0.3009 MAX 0.319483 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9140.45 LOAD: AVG 0.3009 MAX 0.319483 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9140.45 LOAD: AVG 0.3009 MAX 0.31738 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9140.46 LDB: =============== DONE WITH MIGRATION ================ 9140.46 Info: useSync: 1 useProxySync: 0 PRESSURE: 43546000 -305.032 249.501 -171.84 249.501 -407.348 120.187 -171.84 120.187 7.07107 GPRESSURE: 43546000 -177.376 55.1025 -217.682 233.523 -553.32 189.777 -138.745 -33.2261 38.3659 PRESSAVG: 43546000 62.2247 -33.5209 -4.85421 -33.5209 -88.8066 18.6974 -4.85421 18.6974 -2.63408 GPRESSAVG: 43546000 63.496 -31.0379 -3.33328 -33.7706 -87.2173 19.6706 -4.13894 17.4044 -3.15713 TIMING: 43546000 CPU: 9142.4, 0.00853331/step Wall: 9142.4, 0.00853331/step, 15.2983 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43546000 1897.2090 10334.6966 6869.9288 83.4328 -67743.0129 -636.3425 0.0000 0.0000 21877.7995 -27316.2887 309.2140 -49194.0882 -27151.1237 309.6780 -235.1030 -230.7764 311240.6619 -9.7386 -8.9595 PRESSURE: 43546500 121.376 -27.1073 -279.431 -27.1073 434.167 100.414 -279.431 100.414 105.675 GPRESSURE: 43546500 144.058 -1.11714 -233.794 147.797 421.431 -30.0145 -121.065 68.791 151.845 PRESSAVG: 43546500 87.8493 29.643 -10.1248 29.643 -70.5746 -26.9772 -10.1248 -26.9772 -14.6193 GPRESSAVG: 43546500 86.1261 29.5393 -12.0093 29.912 -69.6779 -28.3523 -8.63601 -25.648 -13.4024 TIMING: 43546500 CPU: 9146.63, 0.00845945/step Wall: 9146.63, 0.00845945/step, 15.1647 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43546500 1813.0723 10432.4201 6781.7536 83.3343 -67823.4333 -487.5323 0.0000 0.0000 21993.7059 -27206.6794 310.8522 -49200.3853 -27023.2653 310.6620 220.4061 239.1111 312488.4892 0.8851 1.0153 PRESSURE: 43547000 474.138 352.354 217.684 352.354 -496.474 7.26032 217.684 7.26032 -360.069 GPRESSURE: 43547000 300.974 213.395 156.621 233.086 -544.847 -41.0927 227.93 -92.5552 -65.0296 PRESSAVG: 43547000 45.0133 54.2268 24.2641 54.2268 -39.8316 18.3214 24.2641 18.3214 -10.4219 GPRESSAVG: 43547000 45.4513 54.7179 25.2273 52.9582 -40.5667 19.0408 21.9068 18.5003 -10.3148 TIMING: 43547000 CPU: 9150.87, 0.00846374/step Wall: 9150.87, 0.00846374/step, 15.1713 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43547000 1905.4865 10328.6007 6716.6631 85.2531 -68263.2202 -316.9176 0.0000 0.0000 21870.7717 -27673.3627 309.1147 -49544.1344 -27507.7245 308.9324 -127.4687 -102.9674 311163.4664 -1.7467 -1.8101 LDB: ============= START OF LOAD BALANCING ============== 9153.68 LDB: ============== END OF LOAD BALANCING =============== 9153.68 LDB: =============== DONE WITH MIGRATION ================ 9153.68 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9154.02 LDB: Largest compute 140 load 0.042425 is 14.2% of average load 0.299445 LDB: Average compute 0.010222 is 3.4% of average load 0.299445 LDB: TIME 9154.02 LOAD: AVG 0.299445 MAX 0.320011 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9154.03 LOAD: AVG 0.299445 MAX 0.320011 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9154.03 LOAD: AVG 0.299445 MAX 0.315762 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9154.03 LDB: =============== DONE WITH MIGRATION ================ 9154.03 Info: useSync: 1 useProxySync: 0 PRESSURE: 43547500 203.859 341.275 447.044 341.275 -189.372 61.9537 447.044 61.9537 -194.535 GPRESSURE: 43547500 298.33 220.148 236.543 518.76 -287.292 276.361 136.176 82.0152 -96.4112 PRESSAVG: 43547500 94.5838 95.9033 -24.8667 95.9033 -125.021 -34.3994 -24.8667 -34.3994 29.8058 GPRESSAVG: 43547500 93.9967 93.3391 -23.3277 94.1795 -124.112 -33.6153 -26.7279 -34.1139 30.2687 TIMING: 43547500 CPU: 9155.11, 0.00849172/step Wall: 9155.11, 0.00849173/step, 15.2202 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43547500 1883.9772 10565.1677 6764.6222 77.1333 -68191.8374 -519.8975 0.0000 0.0000 21929.2360 -27491.5984 309.9410 -49420.8344 -27322.1701 309.7601 -60.0162 -28.4578 310261.4580 -0.2105 0.0511 PRESSURE: 43548000 259.962 -315.375 88.9848 -315.375 196.023 189.587 88.9848 189.587 -40.1994 GPRESSURE: 43548000 280.036 -244.519 52.0785 -253.734 242.412 57.3007 -33.9042 158.474 -76.6552 PRESSAVG: 43548000 114.088 18.0355 -14.0096 18.0355 -104.717 -0.471633 -14.0096 -0.471633 -29.2137 GPRESSAVG: 43548000 113.54 17.8227 -14.1274 18.3287 -104.437 -1.20908 -15.1808 -0.475865 -28.0172 TIMING: 43548000 CPU: 9159.38, 0.00852947/step Wall: 9159.38, 0.00852947/step, 15.2867 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43548000 1896.6392 10409.6114 6779.7343 96.1740 -68053.9153 -449.1989 0.0000 0.0000 22078.8984 -27242.0571 312.0563 -49320.9554 -27070.9453 309.6381 138.5951 148.5976 310975.6745 -6.6143 -6.3047 PRESSURE: 43548500 -377.602 -109.353 144.149 -109.353 -250.927 3.20504 144.149 3.20504 -414.162 GPRESSURE: 43548500 -153.607 -6.20123 198.658 113.791 -321.366 13.5543 134.428 124.376 -530.857 PRESSAVG: 43548500 88.3004 53.4637 -7.89627 53.4637 -93.2386 -3.95699 -7.89627 -3.95699 -3.43212 GPRESSAVG: 43548500 89.1119 50.956 -7.78036 55.7452 -92.2653 -2.09221 -8.20121 -3.12268 -4.44164 TIMING: 43548500 CPU: 9163.62, 0.00849392/step Wall: 9163.62, 0.00849392/step, 15.2218 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43548500 1840.5029 10459.1859 6831.4233 84.4554 -67580.6121 -810.3373 0.0000 0.0000 22052.9169 -27122.4649 311.6890 -49175.3819 -26943.6136 311.5823 -347.5635 -335.2768 311238.9528 -2.7901 -2.5317 LDB: ============= START OF LOAD BALANCING ============== 9167.29 LDB: ============== END OF LOAD BALANCING =============== 9167.29 LDB: =============== DONE WITH MIGRATION ================ 9167.29 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9167.63 LDB: Largest compute 98 load 0.042022 is 13.9% of average load 0.301783 LDB: Average compute 0.010301 is 3.4% of average load 0.301783 LDB: TIME 9167.63 LOAD: AVG 0.301783 MAX 0.328548 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9167.64 LOAD: AVG 0.301783 MAX 0.328548 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9167.64 LOAD: AVG 0.301783 MAX 0.318161 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9167.64 LDB: =============== DONE WITH MIGRATION ================ 9167.64 Info: useSync: 1 useProxySync: 0 PRESSURE: 43549000 -15.384 -72.6921 -79.8596 -72.6921 -63.2433 -149.637 -79.8596 -149.637 207.515 GPRESSURE: 43549000 -42.4083 50.5737 -130.926 -72.4902 51.9569 37.2277 -196.036 -404.525 95.4713 PRESSAVG: 43549000 54.1699 -20.9005 -18.9264 -20.9005 -62.0708 41.0231 -18.9264 41.0231 -8.90476 GPRESSAVG: 43549000 53.5782 -19.8759 -19.3392 -22.1523 -62.1388 38.7488 -17.2234 39.4514 -10.0127 TIMING: 43549000 CPU: 9167.88, 0.00851517/step Wall: 9167.88, 0.00851517/step, 15.2587 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43549000 1832.0121 10340.2917 6823.7680 78.4353 -67666.3629 -718.1295 0.0000 0.0000 22088.6798 -27221.3056 312.1945 -49309.9854 -27046.7585 310.7835 42.9627 35.0066 311386.7770 -5.6019 -6.1911 PRESSURE: 43549500 102.362 407.719 -177.854 407.719 186.899 -45.468 -177.854 -45.468 -652.431 GPRESSURE: 43549500 16.7389 153.897 -205.031 399.814 25.7151 -116.566 -290.144 -186.148 -346.465 PRESSAVG: 43549500 66.8773 -36.5262 20.0908 -36.5262 -69.4614 -1.51501 20.0908 -1.51501 5.87222 GPRESSAVG: 43549500 65.3348 -36.2829 21.8401 -35.338 -68.3458 -2.7948 20.6985 -0.64434 6.67566 TIMING: 43549500 CPU: 9172.12, 0.00847518/step Wall: 9172.12, 0.00847518/step, 15.1859 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43549500 1901.6729 10346.1483 6847.6501 93.3688 -67864.4675 -527.6817 0.0000 0.0000 21844.7201 -27358.5890 308.7465 -49203.3090 -27192.5707 310.0850 -121.0566 -101.3371 310167.5808 1.0960 1.2216 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: 43550000 350.343 -179.237 -75.9892 -179.237 290.527 33.3757 -75.9892 33.3757 453.19 GPRESSURE: 43550000 385.843 -246.501 -126.922 -4.6222 369.291 -54.6537 -114.266 77.7216 438.739 PRESSAVG: 43550000 86.3234 1.75488 55.458 1.75488 -16.3451 -23.2412 55.458 -23.2412 36.7969 GPRESSAVG: 43550000 86.4611 2.18352 56.4923 1.73385 -16.3382 -23.9632 53.5885 -22.5153 37.0797 TIMING: 43550000 CPU: 9176.38, 0.00852848/step Wall: 9176.38, 0.00852848/step, 15.2802 hours remaining, 3850.585938 MB of memory 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 1832.1048 10286.1468 6861.3582 85.6995 -67782.2975 -555.8103 0.0000 0.0000 21935.6893 -27337.1092 310.0322 -49272.7985 -27163.2861 309.6703 364.6866 397.9575 310466.7156 35.5917 35.7342 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43550000 LDB: ============= START OF LOAD BALANCING ============== 9180.91 LDB: ============== END OF LOAD BALANCING =============== 9180.91 LDB: =============== DONE WITH MIGRATION ================ 9180.91 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9181.26 LDB: Largest compute 1392 load 0.041867 is 13.9% of average load 0.300800 LDB: Average compute 0.010252 is 3.4% of average load 0.300800 LDB: TIME 9181.26 LOAD: AVG 0.3008 MAX 0.327344 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9181.26 LOAD: AVG 0.3008 MAX 0.327344 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9181.26 LOAD: AVG 0.3008 MAX 0.317288 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9181.27 LDB: =============== DONE WITH MIGRATION ================ 9181.27 Info: useSync: 1 useProxySync: 0 PRESSURE: 43550500 -136.795 -446.012 -179.462 -446.012 -477.809 177.909 -179.462 177.909 377.315 GPRESSURE: 43550500 -22.2812 -308.876 -108.827 -379.169 -493.475 228.129 -227.534 -54.1967 349.365 PRESSAVG: 43550500 48.9507 55.5514 52.9239 55.5515 -58.7388 26.7257 52.9239 26.7257 5.69596 GPRESSAVG: 43550500 50.9409 54.0432 51.4195 55.5467 -57.9468 27.2875 53.3406 24.8234 3.93177 TIMING: 43550500 CPU: 9180.66, 0.00855169/step Wall: 9180.66, 0.00855169/step, 15.3206 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43550500 1819.3085 10313.7848 6830.1870 80.1369 -67534.1459 -697.3711 0.0000 0.0000 21780.8975 -27407.2023 307.8444 -49188.0998 -27236.1703 309.4181 -79.0961 -55.4637 312073.6781 -1.3641 -1.0247 PRESSURE: 43551000 -0.883839 -198.591 -82.2231 -198.591 -71.9561 170.097 -82.2231 170.097 -473.757 GPRESSURE: 43551000 53.3752 -88.2133 -84.2454 17.2546 -110.205 80.9688 115.267 449.332 -476.483 PRESSAVG: 43551000 68.4213 7.31181 4.56817 7.31181 -92.7683 58.7925 4.56817 58.7925 13.6383 GPRESSAVG: 43551000 69.4458 6.58086 7.22135 9.15035 -93.9082 59.1356 6.2402 58.3989 14.6932 TIMING: 43551000 CPU: 9184.9, 0.00847529/step Wall: 9184.9, 0.00847529/step, 15.1825 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43551000 1834.3970 10340.0555 6825.3189 75.2268 -67689.2772 -632.0291 0.0000 0.0000 21984.1551 -27262.1531 310.7172 -49246.3082 -27077.4576 309.8328 -182.1989 -177.7707 311515.7051 -3.5696 -3.2564 PRESSURE: 43551500 439.796 234.957 162.952 234.957 182.394 176.274 162.952 176.274 274.069 GPRESSURE: 43551500 414.167 59.481 207.741 91.8836 199.263 155.459 166.828 309.147 327.624 PRESSAVG: 43551500 40.067 2.13787 -49.4975 2.13787 31.6258 28.7015 -49.4975 28.7015 9.82728 GPRESSAVG: 43551500 39.7471 2.65633 -48.5605 -0.0607948 33.3186 29.2852 -47.6287 28.964 8.49257 TIMING: 43551500 CPU: 9189.12, 0.00845062/step Wall: 9189.12, 0.00845062/step, 15.1372 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43551500 1802.7726 10241.8445 6806.0336 88.8623 -68088.8749 -401.3857 0.0000 0.0000 21940.3057 -27610.4419 310.0974 -49550.7476 -27438.1597 309.1344 298.7533 313.6847 311656.9384 27.1733 27.1861 LDB: ============= START OF LOAD BALANCING ============== 9194.48 LDB: ============== END OF LOAD BALANCING =============== 9194.48 LDB: =============== DONE WITH MIGRATION ================ 9194.48 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9194.82 LDB: Largest compute 1194 load 0.042441 is 14.1% of average load 0.300326 LDB: Average compute 0.010247 is 3.4% of average load 0.300326 LDB: TIME 9194.82 LOAD: AVG 0.300326 MAX 0.320613 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9194.82 LOAD: AVG 0.300326 MAX 0.320613 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9194.82 LOAD: AVG 0.300326 MAX 0.316819 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9194.83 LDB: =============== DONE WITH MIGRATION ================ 9194.83 Info: useSync: 1 useProxySync: 0 PRESSURE: 43552000 -40.6044 273.89 -265.316 273.89 -519.428 255.317 -265.316 255.317 -415.288 GPRESSURE: 43552000 -127.449 374.514 -162.828 496.35 -514.345 105.732 -218.168 350.844 -301.47 PRESSAVG: 43552000 112.337 -59.932 -4.14246 -59.932 -77.4361 11.8709 -4.14246 11.8709 15.6039 GPRESSAVG: 43552000 112.975 -60.4552 -5.89254 -59.1019 -79.3058 12.0492 -4.66649 11.4676 13.8804 TIMING: 43552000 CPU: 9193.37, 0.00849213/step Wall: 9193.37, 0.00849213/step, 15.2103 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43552000 1868.7585 10199.9846 6794.7954 94.2175 -67892.0998 -580.3201 0.0000 0.0000 21876.5948 -27638.0691 309.1970 -49514.6640 -27466.0855 308.2525 -325.1069 -314.4216 311728.5224 16.8350 15.8498 PRESSURE: 43552500 238.066 -172.323 -86.9419 -172.323 107.982 -69.2727 -86.9419 -69.2727 -498.061 GPRESSURE: 43552500 69.2892 -240.518 -8.22574 -114.536 121.351 115.536 -292.386 -298.249 -321.234 PRESSAVG: 43552500 49.4213 -17.712 29.419 -17.712 -67.2984 37.3961 29.419 37.3961 -11.7807 GPRESSAVG: 43552500 47.3382 -16.9347 30.141 -17.3347 -65.6271 37.318 26.1223 37.1608 -11.5966 TIMING: 43552500 CPU: 9197.61, 0.00848218/step Wall: 9197.61, 0.00848218/step, 15.1914 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43552500 1809.6491 10168.7970 6791.0325 84.8783 -67739.5569 -640.1883 0.0000 0.0000 21849.2825 -27676.1057 308.8109 -49525.3882 -27507.6315 309.1781 -50.6712 -43.5312 311749.0375 -9.8859 -9.9618 PRESSURE: 43553000 175.604 103.923 124.127 103.923 -180.021 215.032 124.127 215.032 -306.521 GPRESSURE: 43553000 125.488 105.925 126.137 221.836 -111.514 120.643 184.878 50.6098 -299.483 PRESSAVG: 43553000 54.7216 -25.6124 26.3686 -25.6124 -102.601 47.9603 26.3686 47.9603 -11.5929 GPRESSAVG: 43553000 54.1687 -22.0161 24.7782 -27.1455 -101.761 48.9614 26.5591 48.7914 -12.8483 TIMING: 43553000 CPU: 9201.85, 0.00847555/step Wall: 9201.85, 0.00847555/step, 15.1783 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43553000 1848.3015 10342.2754 6741.6388 97.9066 -68025.9131 -490.1351 0.0000 0.0000 21861.4333 -27624.4926 308.9827 -49485.9259 -27456.1859 308.4239 -103.6461 -95.1696 311979.8313 -19.8241 -20.1469 PRESSURE: 43553500 -152.469 104.887 96.0765 104.887 -409.12 202.665 96.0765 202.665 305.438 GPRESSURE: 43553500 -140.798 216.9 70.8362 6.14591 -278.442 -9.92503 71.917 113.749 207.518 PRESSAVG: 43553500 37.8258 4.33923 -41.7629 4.33923 -22.7112 -3.13906 -41.7629 -3.13906 -17.4005 GPRESSAVG: 43553500 38.4148 3.30877 -41.3096 5.28737 -22.4976 -3.7477 -42.9134 -3.12988 -16.6245 TIMING: 43553500 CPU: 9206.11, 0.00853329/step Wall: 9206.11, 0.0085333/step, 15.2805 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43553500 1891.6620 10259.9721 6831.0390 89.9864 -67864.6436 -637.9482 0.0000 0.0000 21949.4980 -27480.4343 310.2274 -49429.9322 -27309.6016 308.9516 -85.3833 -70.5740 310333.7831 -0.7619 -0.2358 LDB: ============= START OF LOAD BALANCING ============== 9208.08 LDB: ============== END OF LOAD BALANCING =============== 9208.08 LDB: =============== DONE WITH MIGRATION ================ 9208.08 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9208.43 LDB: Largest compute 140 load 0.044595 is 14.7% of average load 0.302547 LDB: Average compute 0.010299 is 3.4% of average load 0.302547 LDB: TIME 9208.43 LOAD: AVG 0.302547 MAX 0.330107 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9208.44 LOAD: AVG 0.302547 MAX 0.330107 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9208.44 LOAD: AVG 0.302547 MAX 0.318974 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9208.44 LDB: =============== DONE WITH MIGRATION ================ 9208.44 Info: useSync: 1 useProxySync: 0 PRESSURE: 43554000 150.92 496.557 35.9146 496.557 -319.254 -272.025 35.9146 -272.025 -121.393 GPRESSURE: 43554000 199.934 309.635 -89.1069 183 -242.632 -487.953 137.579 -240.467 -162.953 PRESSAVG: 43554000 40.4997 14.4703 -42.7318 14.4703 -18.3361 -8.59845 -42.7318 -8.59845 -8.71312 GPRESSAVG: 43554000 40.0783 14.0594 -44.8978 14.3261 -16.3828 -7.93054 -41.0915 -8.27693 -8.39968 TIMING: 43554000 CPU: 9210.37, 0.00851293/step Wall: 9210.37, 0.00851293/step, 15.2429 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43554000 1854.9154 10312.1981 6750.2856 84.5420 -67819.9873 -637.5369 0.0000 0.0000 22019.4232 -27436.1598 311.2157 -49455.5831 -27263.0641 309.5820 -96.5756 -68.5504 310131.7694 4.4835 5.0986 PRESSURE: 43554500 -24.242 183.265 91.3505 183.265 -987.955 -364.511 91.3505 -364.511 -360.552 GPRESSURE: 43554500 19.165 156.22 88.0412 171.818 -943.183 -387.934 188.483 -422.814 -347.224 PRESSAVG: 43554500 30.9494 44.8193 -1.82001 44.8193 -2.13322 -20.1175 -1.82001 -20.1175 36.3921 GPRESSAVG: 43554500 30.9179 45.7802 -2.36392 43.0066 -2.6922 -18.0887 -0.637206 -21.6183 36.2055 TIMING: 43554500 CPU: 9214.64, 0.00853389/step Wall: 9214.64, 0.00853389/step, 15.2792 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43554500 1903.4177 10425.2871 6761.4402 74.3317 -67662.9935 -572.5002 0.0000 0.0000 22020.8318 -27050.1852 311.2356 -49071.0170 -26877.9641 310.5714 -457.5828 -423.7472 311672.0370 21.7361 21.4771 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 188.937 42.4746 139.532 42.4746 -185.435 -285.948 139.532 -285.948 -12.9772 GPRESSURE: 43555000 285.726 105.561 138.471 112.806 -242.524 -281.712 56.8291 -230.879 76.1072 PRESSAVG: 43555000 28.0547 -31.741 26.331 -31.741 -65.967 -43.5744 26.331 -43.5744 -12.3837 GPRESSAVG: 43555000 28.4599 -33.9161 26.6036 -32.5417 -65.4087 -43.9399 25.8564 -44.8924 -14.3387 TIMING: 43555000 CPU: 9218.88, 0.00848705/step Wall: 9218.88, 0.00848705/step, 15.1942 hours remaining, 3850.585938 MB of memory 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 1905.3064 10314.1278 6847.8475 84.5222 -67746.3098 -694.7675 0.0000 0.0000 21804.2526 -27485.0208 308.1745 -49289.2734 -27315.2799 310.8369 -3.1582 39.7698 310733.7019 -16.7653 -17.0958 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43555000 LDB: ============= START OF LOAD BALANCING ============== 9221.7 LDB: ============== END OF LOAD BALANCING =============== 9221.7 LDB: =============== DONE WITH MIGRATION ================ 9221.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9222.04 LDB: Largest compute 98 load 0.042799 is 14.2% of average load 0.302006 LDB: Average compute 0.010276 is 3.4% of average load 0.302006 LDB: TIME 9222.04 LOAD: AVG 0.302006 MAX 0.327386 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9222.05 LOAD: AVG 0.302006 MAX 0.327386 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9222.05 LOAD: AVG 0.302006 MAX 0.318442 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9222.05 LDB: =============== DONE WITH MIGRATION ================ 9222.05 Info: useSync: 1 useProxySync: 0 PRESSURE: 43555500 -439.618 -162.047 27.3926 -162.047 -749.122 24.5648 27.3926 24.5648 -165.431 GPRESSURE: 43555500 -375.497 -160.542 -141.843 -200.971 -763.31 40.9655 -16.4099 131.493 -161.193 PRESSAVG: 43555500 86.5196 28.304 57.5994 28.304 -44.4001 -29.6983 57.5994 -29.6983 -22.0404 GPRESSAVG: 43555500 85.9208 28.1302 58.7798 27.3668 -44.9984 -29.3031 56.4301 -30.7964 -21.8271 TIMING: 43555500 CPU: 9223.14, 0.00852542/step Wall: 9223.14, 0.00852542/step, 15.2617 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43555500 1891.4222 10239.3586 6783.0294 82.4456 -67921.0214 -543.1030 0.0000 0.0000 21881.3992 -27586.4694 309.2649 -49467.8686 -27415.5821 309.3174 -451.3904 -433.3333 311789.2842 6.6930 6.3651 PRESSURE: 43556000 340.14 -206.878 -162.103 -206.878 182.93 -196.589 -162.103 -196.589 513.749 GPRESSURE: 43556000 359.04 -172.826 -192.083 -229.898 173.914 -184.315 -193.454 -90.2047 523.515 PRESSAVG: 43556000 52.8596 -47.3494 -17.5519 -47.3494 -29.9185 -17.7339 -17.5519 -17.7339 25.947 GPRESSAVG: 43556000 52.479 -51.8212 -16.7646 -46.2002 -30.565 -17.9055 -15.3105 -17.402 26.1505 TIMING: 43556000 CPU: 9227.38, 0.00848514/step Wall: 9227.38, 0.00848514/step, 15.1884 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43556000 1892.0246 10403.3476 6816.6518 89.4803 -67985.7717 -505.4129 0.0000 0.0000 21919.2326 -27370.4478 309.7996 -49289.6804 -27210.4795 309.8018 345.6066 352.1567 310921.0188 16.2960 16.0215 PRESSURE: 43556500 -285.791 318.384 120.202 318.384 -177.931 63.0626 120.202 63.0626 -185.836 GPRESSURE: 43556500 -139.969 168.764 158.58 167.553 -174.249 211.781 72.8836 -2.33521 -228.591 PRESSAVG: 43556500 17.7742 -9.95426 -13.7246 -9.95426 -33.4311 33.4991 -13.7246 33.4991 18.3648 GPRESSAVG: 43556500 16.1577 -11.3992 -11.8967 -9.0115 -32.2605 33.8192 -13.7463 29.1938 18.3627 TIMING: 43556500 CPU: 9231.63, 0.00849399/step Wall: 9231.63, 0.00849399/step, 15.2031 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43556500 1920.8539 10535.2879 6809.6118 72.2155 -67832.5798 -549.5494 0.0000 0.0000 21781.7362 -27262.4239 307.8563 -49044.1600 -27094.3864 310.6907 -216.5195 -180.9363 311015.1113 0.9026 0.7533 LDB: ============= START OF LOAD BALANCING ============== 9235.33 LDB: ============== END OF LOAD BALANCING =============== 9235.33 LDB: =============== DONE WITH MIGRATION ================ 9235.33 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9235.67 LDB: Largest compute 140 load 0.041597 is 13.9% of average load 0.299758 LDB: Average compute 0.010209 is 3.4% of average load 0.299758 LDB: TIME 9235.68 LOAD: AVG 0.299758 MAX 0.328901 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9235.68 LOAD: AVG 0.299758 MAX 0.328901 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9235.68 LOAD: AVG 0.299758 MAX 0.315525 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9235.68 LDB: =============== DONE WITH MIGRATION ================ 9235.69 Info: useSync: 1 useProxySync: 0 PRESSURE: 43557000 149.007 -86.9996 267.076 -86.9996 -520.002 -243.745 267.076 -243.745 -139.399 GPRESSURE: 43557000 77.7512 -70.3366 280.798 -290.666 -463.402 -569.021 216.478 -105.335 -98.3859 PRESSAVG: 43557000 68.5778 -27.652 48.4416 -27.652 -38.0518 -5.62541 48.4416 -5.62541 -21.059 GPRESSAVG: 43557000 68.9891 -26.8932 49.3237 -28.8467 -38.295 -7.66171 49.7571 -4.00979 -21.7392 TIMING: 43557000 CPU: 9235.92, 0.00857726/step Wall: 9235.92, 0.00857726/step, 15.3509 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43557000 1833.9010 10259.8904 6799.9694 68.0900 -67866.9534 -600.3480 0.0000 0.0000 21885.7988 -27619.6517 309.3271 -49505.4506 -27443.2396 310.0285 -170.1316 -161.3455 310946.5717 3.1556 2.9849 PRESSURE: 43557500 121.71 -281.026 -140.034 -281.026 -92.9228 58.8005 -140.034 58.8005 385.093 GPRESSURE: 43557500 222.229 -292.573 -112.383 -175.481 -175.947 136.186 -145.11 299.478 470.335 PRESSAVG: 43557500 58.665 -47.0425 -1.61682 -47.0425 -47.2592 -24.5936 -1.61682 -24.5936 19.2905 GPRESSAVG: 43557500 58.4436 -44.6058 -2.46524 -47.8585 -46.7475 -23.4618 -0.00491562 -23.8997 19.5996 TIMING: 43557500 CPU: 9240.17, 0.00849279/step Wall: 9240.17, 0.00849279/step, 15.1986 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43557500 1844.1994 10327.8558 6842.3216 89.7472 -68150.3766 -474.2717 0.0000 0.0000 21795.0218 -27725.5024 308.0440 -49520.5242 -27556.6644 307.9488 137.9601 172.2057 310883.7746 10.2321 10.4319 PRESSURE: 43558000 46.6824 56.7643 -79.1399 56.7643 133.941 -263.747 -79.1399 -263.747 25.023 GPRESSURE: 43558000 21.0928 175.336 -113.846 108.875 125.033 -268.544 224.277 -154.239 97.8251 PRESSAVG: 43558000 80.8875 -43.4883 9.30861 -43.4883 -28.5922 -50.1966 9.30861 -50.1966 4.80345 GPRESSAVG: 43558000 80.2692 -46.9338 10.579 -40.9479 -27.2655 -50.9813 8.33399 -49.7367 8.03126 TIMING: 43558000 CPU: 9244.42, 0.00851439/step Wall: 9244.42, 0.00851439/step, 15.236 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43558000 1917.3249 10379.1502 6839.8354 72.5915 -67750.1923 -597.4928 0.0000 0.0000 21801.9163 -27336.8668 308.1415 -49138.7831 -27162.5739 309.3439 68.5489 81.3170 312037.1734 19.0329 20.3450 LDB: ============= START OF LOAD BALANCING ============== 9248.95 LDB: ============== END OF LOAD BALANCING =============== 9248.95 LDB: =============== DONE WITH MIGRATION ================ 9248.95 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9249.29 LDB: Largest compute 140 load 0.048226 is 16.0% of average load 0.301653 LDB: Average compute 0.010269 is 3.4% of average load 0.301653 LDB: TIME 9249.29 LOAD: AVG 0.301653 MAX 0.328606 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9249.3 LOAD: AVG 0.301653 MAX 0.328606 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9249.3 LOAD: AVG 0.301653 MAX 0.317989 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9249.3 LDB: =============== DONE WITH MIGRATION ================ 9249.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43558500 -209.099 81.0254 -9.5165 81.0254 -819.054 70.6012 -9.5165 70.6012 -297.181 GPRESSURE: 43558500 -389.038 62.2978 104.07 -54.0248 -583.174 223.724 -151.324 149.964 -341.335 PRESSAVG: 43558500 1.54729 -15.8527 8.4475 -15.8527 -32.9684 -19.7163 8.4475 -19.7163 8.76024 GPRESSAVG: 43558500 3.18122 -12.8801 8.5048 -15.542 -32.885 -19.916 6.41559 -19.0395 7.81947 TIMING: 43558500 CPU: 9248.69, 0.00853395/step Wall: 9248.69, 0.00853396/step, 15.2699 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43558500 1887.5538 10416.3798 6773.5353 78.0669 -67302.4825 -869.9169 0.0000 0.0000 21752.5953 -27264.2683 307.4444 -49016.8636 -27097.5986 309.9055 -441.7777 -437.8488 311333.3747 -7.5536 -7.2948 PRESSURE: 43559000 805.722 94.6475 -13.8438 94.6475 -102.815 36.0982 -13.8438 36.0982 549.565 GPRESSURE: 43559000 839.873 294.352 75.9194 200.044 -72.1984 -76.2519 -189.706 106.871 515.984 PRESSAVG: 43559000 1.12394 -4.38544 49.9771 -4.38544 -32.4571 -47.733 49.9771 -47.733 9.376 GPRESSAVG: 43559000 0.812818 -3.76367 49.291 -5.89217 -32.1299 -44.8031 50.2938 -46.9267 8.14562 TIMING: 43559000 CPU: 9252.95, 0.00851041/step Wall: 9252.95, 0.00851041/step, 15.2265 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43559000 1890.4371 10294.8034 6832.6377 78.7422 -67811.7739 -465.5518 0.0000 0.0000 22159.0311 -27021.6742 313.1888 -49180.7053 -26848.5558 310.8437 417.4905 427.8860 310470.0474 -7.3190 -7.7238 PRESSURE: 43559500 178.325 177.909 -163.283 177.909 439.833 360.865 -163.283 360.865 354.761 GPRESSURE: 43559500 292.248 376.886 -80.8799 58.2679 504.018 322.662 103.998 202.899 218.426 PRESSAVG: 43559500 24.5384 -21.5543 15.5418 -21.5543 -17.172 -4.69276 15.5418 -4.69276 26.8415 GPRESSAVG: 43559500 25.0078 -22.6684 16.2405 -21.854 -16.0142 -6.64337 14.0809 -5.45154 25.9668 TIMING: 43559500 CPU: 9257.28, 0.00866497/step Wall: 9257.28, 0.00866497/step, 15.5019 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43559500 1837.8205 10439.8824 6864.7945 92.7992 -67412.2316 -708.7876 0.0000 0.0000 22135.1316 -26750.5910 312.8510 -48885.7226 -26578.3520 311.9395 324.3065 338.2306 312184.4765 11.4027 11.6535 LDB: ============= START OF LOAD BALANCING ============== 9262.7 LDB: ============== END OF LOAD BALANCING =============== 9262.7 LDB: =============== DONE WITH MIGRATION ================ 9262.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9263.05 LDB: Largest compute 140 load 0.047142 is 15.7% of average load 0.300929 LDB: Average compute 0.010224 is 3.4% of average load 0.300929 LDB: TIME 9263.05 LOAD: AVG 0.300929 MAX 0.331446 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9263.05 LOAD: AVG 0.300929 MAX 0.331446 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9263.06 LOAD: AVG 0.300929 MAX 0.317441 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9263.06 LDB: =============== DONE WITH MIGRATION ================ 9263.06 Info: useSync: 1 useProxySync: 0 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 -267.975 151.674 -342.41 151.674 20.5384 359.438 -342.41 359.438 -168.71 GPRESSURE: 43560000 -276.269 256.479 -417.211 205.909 -8.81134 336.166 -239.383 167.336 -93.2946 PRESSAVG: 43560000 -16.7237 64.1928 53.189 64.1928 -3.62613 -13.4792 53.189 -13.4792 21.0724 GPRESSAVG: 43560000 -18.6408 63.3421 52.9274 64.2343 -5.19834 -13.4217 52.6543 -14.4721 23.4309 TIMING: 43560000 CPU: 9261.62, 0.00867423/step Wall: 9261.62, 0.00867423/step, 15.5172 hours remaining, 3850.585938 MB of memory 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 1854.1079 10293.5743 6770.9178 76.8912 -67582.7611 -578.4004 0.0000 0.0000 21932.6392 -27233.0312 309.9891 -49165.6703 -27061.5358 311.2879 -138.7153 -126.1250 311936.2769 0.2409 -0.1361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43560000 PRESSURE: 43560500 767.751 53.0812 -180.719 53.0812 678.326 -130.195 -180.719 -130.195 66.3992 GPRESSURE: 43560500 821.187 -64.7323 -335.328 -123.07 686.663 -170.319 -262.871 -173.205 -0.806325 PRESSAVG: 43560500 -57.5128 44.208 15.3938 44.208 53.4467 -63.227 15.3938 -63.227 43.7536 GPRESSAVG: 43560500 -55.9417 44.2844 13.6939 43.6427 52.4251 -64.7668 14.9511 -61.7182 43.4077 TIMING: 43560500 CPU: 9265.88, 0.00853813/step Wall: 9265.88, 0.00853813/step, 15.2726 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43560500 1875.4812 10266.7214 6816.0734 76.2984 -68091.1627 -357.8499 0.0000 0.0000 21811.3223 -27603.1160 308.2744 -49414.4383 -27428.2013 309.8333 504.1589 502.3477 311299.0146 13.2292 13.2970 PRESSURE: 43561000 333.025 170.928 4.56349 170.928 433.645 628.644 4.56349 628.644 415.175 GPRESSURE: 43561000 383.495 -53.1027 36.8755 178.017 444.617 756.321 48.1673 416.819 327.271 PRESSAVG: 43561000 -73.4371 24.241 5.02358 24.241 2.58507 -4.95314 5.02358 -4.95314 -34.0142 GPRESSAVG: 43561000 -73.7868 26.4121 6.20539 24.581 3.35461 -5.42035 4.73846 -4.22152 -32.7996 TIMING: 43561000 CPU: 9270.2, 0.0086399/step Wall: 9270.2, 0.0086399/step, 15.4534 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43561000 1831.9444 10311.6313 6800.9233 82.5548 -68052.8418 -450.5912 0.0000 0.0000 21925.9044 -27550.4749 309.8939 -49476.3793 -27376.1282 309.1224 393.9485 385.1275 310560.4276 -34.9554 -34.4106 PRESSURE: 43561500 -277.375 -105.75 123.845 -105.75 476.706 13.2359 123.845 13.2359 128.452 GPRESSURE: 43561500 -250.219 -199.051 271.617 -306.658 529.031 129.783 232.45 -258.216 42.2482 PRESSAVG: 43561500 -27.871 38.0207 36.4452 38.0207 1.77817 15.4721 36.4452 15.4721 -9.69707 GPRESSAVG: 43561500 -29.0605 39.6625 35.3617 38.3244 0.555535 15.8922 36.9015 14.355 -8.16082 TIMING: 43561500 CPU: 9274.46, 0.00850054/step Wall: 9274.46, 0.00850054/step, 15.203 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43561500 1867.3463 10209.3524 6747.8646 86.8331 -67913.8457 -495.4853 0.0000 0.0000 21744.2977 -27753.6367 307.3271 -49497.9345 -27582.3382 308.2353 109.2612 107.0201 309977.1650 -11.9300 -12.2219 LDB: ============= START OF LOAD BALANCING ============== 9276.42 LDB: ============== END OF LOAD BALANCING =============== 9276.43 LDB: =============== DONE WITH MIGRATION ================ 9276.43 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9276.77 LDB: Largest compute 140 load 0.042197 is 14.0% of average load 0.301401 LDB: Average compute 0.010265 is 3.4% of average load 0.301401 LDB: TIME 9276.77 LOAD: AVG 0.301401 MAX 0.326097 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9276.77 LOAD: AVG 0.301401 MAX 0.326097 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9276.77 LOAD: AVG 0.301401 MAX 0.317786 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9276.78 LDB: =============== DONE WITH MIGRATION ================ 9276.78 Info: useSync: 1 useProxySync: 0 PRESSURE: 43562000 720.803 -43.8413 -85.759 -43.8413 -120.184 479.351 -85.759 479.351 -176.274 GPRESSURE: 43562000 760.138 98.8637 12.6393 66.2035 -24.7239 351.461 -11.9839 428.616 -201.014 PRESSAVG: 43562000 58.2175 -26.093 30.5356 -26.093 -46.7872 34.8489 30.5356 34.8489 -7.63014 GPRESSAVG: 43562000 57.9975 -25.7495 29.6442 -25.0593 -45.5681 32.2858 29.1941 34.8375 -8.29014 TIMING: 43562000 CPU: 9278.73, 0.00854404/step Wall: 9278.73, 0.00854404/step, 15.2796 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43562000 1901.2365 10379.7348 6795.8084 74.8760 -68296.6065 -167.4111 0.0000 0.0000 21935.2130 -27377.1489 310.0255 -49312.3619 -27209.9443 308.8113 141.4485 178.1331 308495.2743 1.2667 1.3798 PRESSURE: 43562500 -434.388 -346.972 190.71 -346.972 40.895 75.0097 190.71 75.0097 219.325 GPRESSURE: 43562500 -464.174 -156.31 131.738 -306.881 123.563 173.346 -44.7919 -37.1943 241.394 PRESSAVG: 43562500 12.7776 -29.7776 2.22649 -29.7776 22.3564 -12.5519 2.22649 -12.5519 -10.5756 GPRESSAVG: 43562500 11.4273 -29.3029 2.43381 -31.5758 20.0256 -11.112 1.57145 -12.6589 -11.5988 TIMING: 43562500 CPU: 9283.02, 0.00858513/step Wall: 9283.02, 0.00858513/step, 15.3519 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43562500 1894.8245 10382.5323 6722.9309 90.2270 -67811.0728 -685.9223 0.0000 0.0000 21930.5001 -27475.9801 309.9588 -49406.4803 -27309.8802 309.9424 -58.0559 -33.0724 309232.4574 8.1861 6.6180 PRESSURE: 43563000 53.1791 -73.7257 17.0804 -73.7257 61.0244 112.374 17.0804 112.374 -434.701 GPRESSURE: 43563000 -53.4675 -42.5792 132.18 -140.563 102.986 203.211 148.358 53.9247 -321.258 PRESSAVG: 43563000 -4.01108 -75.8181 43.4194 -75.8181 -37.3045 -6.49028 43.4194 -6.49028 50.2889 GPRESSAVG: 43563000 -4.38499 -76.2331 43.7994 -76.1195 -37.908 -6.21224 46.0633 -8.30799 50.3055 TIMING: 43563000 CPU: 9287.31, 0.00858352/step Wall: 9287.31, 0.00858352/step, 15.3478 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43563000 1895.9947 10473.9232 6764.3024 80.9356 -67864.1348 -719.7238 0.0000 0.0000 21822.0031 -27546.6996 308.4254 -49368.7027 -27370.4843 309.1337 -106.8323 -90.5799 309168.3403 2.9911 2.6709 LDB: ============= START OF LOAD BALANCING ============== 9290.14 LDB: ============== END OF LOAD BALANCING =============== 9290.14 LDB: =============== DONE WITH MIGRATION ================ 9290.14 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9290.49 LDB: Largest compute 140 load 0.045818 is 15.2% of average load 0.301908 LDB: Average compute 0.010304 is 3.4% of average load 0.301908 LDB: TIME 9290.49 LOAD: AVG 0.301908 MAX 0.335298 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9290.5 LOAD: AVG 0.301908 MAX 0.335298 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9290.5 LOAD: AVG 0.301908 MAX 0.318389 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9290.5 LDB: =============== DONE WITH MIGRATION ================ 9290.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43563500 -426.564 -22.57 -145.173 -22.57 -672.827 135.398 -145.173 135.398 596.973 GPRESSURE: 43563500 -300.799 -121.731 -96.2753 -49.1671 -664.759 143.565 -63.9586 274.159 469.974 PRESSAVG: 43563500 32.7996 -20.8822 -20.3162 -20.8822 -22.0906 4.85236 -20.3162 4.85236 -29.354 GPRESSAVG: 43563500 29.6586 -23.366 -20.8118 -21.7493 -23.4822 3.92707 -19.8292 7.46388 -29.5108 TIMING: 43563500 CPU: 9291.6, 0.00856859/step Wall: 9291.6, 0.00856859/step, 15.3199 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43563500 1855.1528 10408.7214 6823.2056 78.1365 -67686.5379 -676.1035 0.0000 0.0000 21875.6167 -27321.8084 309.1831 -49197.4251 -27151.6290 309.6872 -167.4727 -165.1945 310729.6049 -6.2150 -7.7782 PRESSURE: 43564000 -106.364 -84.9458 547.899 -84.9458 -192.122 -20.9684 547.899 -20.9684 -427.394 GPRESSURE: 43564000 -147.341 75.9064 543.565 -41.1499 -178.56 -89.9007 395.417 44.4131 -336.751 PRESSAVG: 43564000 10.0079 24.4516 26.6709 24.4516 -47.2626 45.3448 26.6709 45.3448 1.5926 GPRESSAVG: 43564000 11.5262 22.6857 27.0633 23.4601 -46.0668 45.4914 24.4881 44.4931 0.822673 TIMING: 43564000 CPU: 9295.85, 0.00851386/step Wall: 9295.85, 0.00851386/step, 15.2209 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43564000 1874.5439 10256.6479 6791.2345 70.7210 -67804.5559 -604.2695 0.0000 0.0000 21996.2537 -27419.4243 310.8882 -49415.6780 -27229.5625 310.7157 -241.9598 -220.8839 311506.3906 -11.8874 -11.2393 PRESSURE: 43564500 -465.099 473.621 139.029 473.621 -123.757 89.5297 139.029 89.5297 374.828 GPRESSURE: 43564500 -483.087 313.102 131.723 511.871 -104.626 91.3827 287.212 64.5189 438.586 PRESSAVG: 43564500 -8.15613 -0.111304 12.1288 -0.111304 -24.0898 21.6718 12.1288 21.6718 -21.8137 GPRESSAVG: 43564500 -8.06913 -2.06727 11.2662 -0.412146 -25.9788 21.9355 10.5581 22.7593 -19.4273 TIMING: 43564500 CPU: 9300.13, 0.00854757/step Wall: 9300.13, 0.00854757/step, 15.28 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43564500 1842.7731 10430.1311 6765.6027 81.7406 -67469.1001 -786.3819 0.0000 0.0000 21950.7268 -27184.5076 310.2447 -49135.2345 -27024.8199 310.5005 -71.3426 -49.7088 311673.4530 -18.0198 -17.8251 LDB: ============= START OF LOAD BALANCING ============== 9303.8 LDB: ============== END OF LOAD BALANCING =============== 9303.8 LDB: =============== DONE WITH MIGRATION ================ 9303.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9304.14 LDB: Largest compute 1480 load 0.042473 is 14.1% of average load 0.300449 LDB: Average compute 0.010264 is 3.4% of average load 0.300449 LDB: TIME 9304.14 LOAD: AVG 0.300449 MAX 0.324877 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9304.15 LOAD: AVG 0.300449 MAX 0.324877 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9304.15 LOAD: AVG 0.300449 MAX 0.316664 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9304.15 LDB: =============== DONE WITH MIGRATION ================ 9304.15 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43565000 WRITING COORDINATES TO RESTART FILE AT STEP 43565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43565000 -82.5026 -220.621 122.238 -220.621 -331.484 -163.442 122.238 -163.442 75.7664 GPRESSURE: 43565000 102.727 -238.494 -78.1839 -76.5597 -232.199 -23.3714 217.398 -89.2444 -111.277 PRESSAVG: 43565000 25.4216 -45.0183 -28.1187 -45.0183 -26.3362 19.2075 -28.1187 19.2075 26.8474 GPRESSAVG: 43565000 25.0825 -45.4536 -26.8419 -42.7419 -26.2748 19.5363 -30.9318 17.7791 26.6046 TIMING: 43565000 CPU: 9304.4, 0.00855035/step Wall: 9304.4, 0.00855035/step, 15.2838 hours remaining, 3850.585938 MB of memory 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 1917.4913 10368.0082 6811.3217 77.2525 -67759.6533 -551.7279 0.0000 0.0000 22112.6767 -27024.6308 312.5337 -49137.3075 -26846.4710 311.2251 -112.7401 -80.2498 311409.8602 8.6443 8.4708 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43565000 PRESSURE: 43565500 -132.322 -213.694 -219.355 -213.694 107.766 299.562 -219.355 299.562 -574.731 GPRESSURE: 43565500 -171.058 -365.928 -188.925 -383.973 114.391 359.97 -95.9652 377.368 -414.458 PRESSAVG: 43565500 -4.86149 -77.9227 23.1901 -77.9227 19.0885 -0.769396 23.1901 -0.769396 3.84902 GPRESSAVG: 43565500 -3.73174 -78.5016 22.7542 -78.6367 19.5992 -1.04688 23.3277 3.37322 3.21291 TIMING: 43565500 CPU: 9308.64, 0.00848459/step Wall: 9308.64, 0.00848459/step, 15.165 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43565500 1892.9828 10399.4861 6808.8501 81.3383 -67533.9136 -798.1559 0.0000 0.0000 22070.4960 -27078.9165 311.9375 -49149.4124 -26910.0374 312.1783 -199.7626 -157.0414 310420.1620 6.0253 6.3601 PRESSURE: 43566000 -425.299 5.016 227.069 5.016 198.91 124.294 227.069 124.294 181.853 GPRESSURE: 43566000 -240.463 -52.3853 187.033 -22.8076 116.165 81.1896 345.13 15.4263 77.9339 PRESSAVG: 43566000 -34.7468 -72.0893 -4.90201 -72.0893 26.2843 55.2624 -4.90201 55.2624 3.99753 GPRESSAVG: 43566000 -32.9091 -73.176 -5.65719 -70.1431 27.5865 53.9519 -5.80458 57.5873 3.80656 TIMING: 43566000 CPU: 9312.88, 0.00847977/step Wall: 9312.88, 0.00847977/step, 15.1552 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43566000 1826.2221 10326.2576 6789.3511 87.2811 -67339.7441 -809.6190 0.0000 0.0000 21972.9739 -27147.2772 310.5592 -49120.2512 -26974.0952 310.7329 -14.8451 -15.4546 310646.9109 -1.4883 -0.5053 LDB: ============= START OF LOAD BALANCING ============== 9317.38 LDB: ============== END OF LOAD BALANCING =============== 9317.38 LDB: =============== DONE WITH MIGRATION ================ 9317.38 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9317.73 LDB: Largest compute 1106 load 0.045554 is 15.1% of average load 0.301385 LDB: Average compute 0.010257 is 3.4% of average load 0.301385 LDB: TIME 9317.73 LOAD: AVG 0.301385 MAX 0.325823 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9317.73 LOAD: AVG 0.301385 MAX 0.325823 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9317.73 LOAD: AVG 0.301385 MAX 0.317944 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9317.73 LDB: =============== DONE WITH MIGRATION ================ 9317.74 Info: useSync: 1 useProxySync: 0 PRESSURE: 43566500 111.061 -157.179 -255.965 -157.179 -378.731 -40.0148 -255.965 -40.0148 -12.2497 GPRESSURE: 43566500 139.409 -330.765 -219.21 -83.9796 -253.436 -26.7806 -245.038 -183.566 -30.7066 PRESSAVG: 43566500 -48.1147 -9.33499 74.3761 -9.33499 56.1826 -33.6743 74.3761 -33.6743 35.3651 GPRESSAVG: 43566500 -49.1721 -7.91256 74.9099 -10.2366 56.5587 -30.4456 73.9517 -34.0758 35.5525 TIMING: 43566500 CPU: 9317.13, 0.00848762/step Wall: 9317.13, 0.00848762/step, 15.1681 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43566500 1882.2687 10309.8549 6802.7709 73.0414 -67452.0664 -769.3811 0.0000 0.0000 21989.1965 -27164.3151 310.7884 -49153.5116 -26998.6679 310.1402 -93.3064 -48.2447 310260.0945 14.4777 14.3130 PRESSURE: 43567000 -146.378 -373.154 12.6897 -373.154 508.958 -200.494 12.6897 -200.494 371.164 GPRESSURE: 43567000 -118.225 -209.08 166.625 -521.299 463.249 -195.568 144.85 -46.4395 430.251 PRESSAVG: 43567000 2.16438 -26.4332 64.9665 -26.4332 15.9899 -39.0836 64.9665 -39.0836 9.97492 GPRESSAVG: 43567000 4.64399 -25.4283 63.9 -26.9605 16.1557 -40.1931 66.4385 -39.2199 9.84909 TIMING: 43567000 CPU: 9321.36, 0.00847198/step Wall: 9321.36, 0.00847198/step, 15.139 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43567000 1848.8101 10402.8188 6774.0480 83.7266 -67686.7963 -642.4931 0.0000 0.0000 22161.7038 -27058.1820 313.2266 -49219.8858 -26901.0131 310.9162 244.5815 258.4252 309704.2511 9.3764 10.2162 PRESSURE: 43567500 497.078 -383.088 -235.705 -383.088 -577.776 118.13 -235.705 118.13 -561.087 GPRESSURE: 43567500 413.767 -342.986 -273.159 -392.904 -443.839 104.843 -222.278 -19.1336 -469.386 PRESSAVG: 43567500 14.2686 -92.7693 -0.282042 -92.7693 -9.90075 -6.03729 -0.282042 -6.03729 -11.7529 GPRESSAVG: 43567500 13.5191 -93.1018 -0.873536 -91.6245 -10.6524 -7.0756 0.676613 -6.71642 -9.84934 TIMING: 43567500 CPU: 9325.61, 0.00849798/step Wall: 9325.61, 0.00849798/step, 15.1842 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43567500 1922.4245 10307.4463 6808.3911 80.4129 -67764.0006 -608.8164 0.0000 0.0000 21735.7553 -27518.3869 307.2064 -49254.1421 -27345.8150 310.5423 -213.9284 -166.4862 310298.5227 -2.4617 -2.3276 LDB: ============= START OF LOAD BALANCING ============== 9330.98 LDB: ============== END OF LOAD BALANCING =============== 9330.98 LDB: =============== DONE WITH MIGRATION ================ 9330.98 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9331.32 LDB: Largest compute 2961 load 0.046303 is 15.4% of average load 0.300776 LDB: Average compute 0.010262 is 3.4% of average load 0.300776 LDB: TIME 9331.32 LOAD: AVG 0.300776 MAX 0.327162 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9331.32 LOAD: AVG 0.300776 MAX 0.327162 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9331.33 LOAD: AVG 0.300776 MAX 0.317301 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9331.33 LDB: =============== DONE WITH MIGRATION ================ 9331.33 Info: useSync: 1 useProxySync: 0 PRESSURE: 43568000 -322.963 30.4632 250.879 30.4632 -317.759 -92.3077 250.879 -92.3077 -235.84 GPRESSURE: 43568000 -275.881 7.23189 226.44 -90.1942 -419.779 19.1564 196.063 -146.204 -181.044 PRESSAVG: 43568000 16.9886 -62.4317 38.1885 -62.4317 -47.983 12.4316 38.1885 12.4316 -11.7946 GPRESSAVG: 43568000 16.1504 -65.1479 36.787 -59.8426 -48.0239 13.0093 37.2089 14.2384 -11.8234 TIMING: 43568000 CPU: 9329.87, 0.00851597/step Wall: 9329.87, 0.00851597/step, 15.2152 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43568000 1854.6624 10261.6049 6860.5377 78.7600 -67637.8372 -715.0946 0.0000 0.0000 22111.0470 -27186.3198 312.5106 -49297.3669 -27004.1712 309.9341 -292.1873 -292.2347 310308.1196 -14.2630 -14.5656 PRESSURE: 43568500 54.8247 -46.292 -5.44338 -46.292 -295.018 16.9009 -5.44338 16.9009 41.2846 GPRESSURE: 43568500 208.34 -29.0691 -7.75409 -61.8132 -444.933 -202.39 -146.84 -138.541 130.845 PRESSAVG: 43568500 28.6374 -22.2839 -24.4668 -22.2839 -70.223 -53.7048 -24.4668 -53.7048 -17.5076 GPRESSAVG: 43568500 29.5356 -21.36 -24.9462 -24.1898 -73.1704 -55.2805 -20.6371 -52.2778 -16.1557 TIMING: 43568500 CPU: 9334.1, 0.00846708/step Wall: 9334.1, 0.00846707/step, 15.1267 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43568500 1944.4846 10389.3056 6855.1986 90.0839 -67739.4714 -576.0624 0.0000 0.0000 21983.3081 -27053.1531 310.7052 -49036.4612 -26889.0761 311.7172 -66.3028 -35.2492 312546.0742 -19.6978 -19.9302 PRESSURE: 43569000 -441.85 -160.723 -146.101 -160.723 293.44 -24.4473 -146.101 -24.4473 -13.1239 GPRESSURE: 43569000 -455.166 -186.148 -165.003 -11.7584 429.525 97.8498 81.8115 124.109 -70.7389 PRESSAVG: 43569000 -57.2993 -32.9489 -58.2382 -32.9489 12.1214 13.083 -58.2382 13.083 20.4457 GPRESSAVG: 43569000 -58.0988 -30.8295 -59.0228 -32.8284 10.6725 11.8665 -57.8083 14.2795 20.9618 TIMING: 43569000 CPU: 9338.35, 0.00848465/step Wall: 9338.35, 0.00848465/step, 15.1569 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43569000 1868.2714 10193.8704 6778.5879 87.4748 -67850.7958 -647.6890 0.0000 0.0000 22109.8599 -27460.4204 312.4939 -49570.2803 -27278.7616 310.1467 -53.8446 -32.1265 310616.9811 -8.2441 -8.8215 PRESSURE: 43569500 376.754 89.3801 -202.181 89.3801 420.119 -177.322 -202.181 -177.322 209.392 GPRESSURE: 43569500 425.818 -94.6976 -81.6072 158.912 316.867 -277.312 -149.662 -45.8178 342.538 PRESSAVG: 43569500 17.7519 -0.0887991 -10.4454 -0.0887991 20.3731 -3.88468 -10.4454 -3.88468 25.3249 GPRESSAVG: 43569500 18.5312 -1.45213 -8.82281 0.975127 21.2589 -4.12106 -11.8499 -4.72021 26.2262 TIMING: 43569500 CPU: 9342.59, 0.00847947/step Wall: 9342.59, 0.00847947/step, 15.1465 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43569500 1848.2771 10276.2741 6788.2042 84.8685 -67816.2032 -511.3690 0.0000 0.0000 21619.7673 -27710.1811 305.5670 -49329.9484 -27537.0602 309.4981 335.4217 361.7410 309585.6791 21.1500 22.0054 LDB: ============= START OF LOAD BALANCING ============== 9344.56 LDB: ============== END OF LOAD BALANCING =============== 9344.56 LDB: =============== DONE WITH MIGRATION ================ 9344.56 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9344.9 LDB: Largest compute 140 load 0.043598 is 14.5% of average load 0.300808 LDB: Average compute 0.010297 is 3.4% of average load 0.300808 LDB: TIME 9344.9 LOAD: AVG 0.300808 MAX 0.324784 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9344.91 LOAD: AVG 0.300808 MAX 0.324784 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9344.91 LOAD: AVG 0.300808 MAX 0.317091 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9344.91 LDB: =============== DONE WITH MIGRATION ================ 9344.91 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43570000 WRITING COORDINATES TO RESTART FILE AT STEP 43570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43570000 540.75 51.7688 -259.333 51.7688 -16.4608 -192.874 -259.333 -192.874 145.24 GPRESSURE: 43570000 308.145 3.17383 -249.592 14.8194 89.6201 -237.715 -314.096 -201.33 347.892 PRESSAVG: 43570000 30.2359 25.3946 20.6239 25.3946 3.15353 -54.0563 20.6239 -54.0563 4.99888 GPRESSAVG: 43570000 30.6374 24.1824 21.4239 25.563 2.40492 -52.7621 19.2432 -50.4157 3.16728 TIMING: 43570000 CPU: 9346.83, 0.00849171/step Wall: 9346.83, 0.00849172/step, 15.1671 hours remaining, 3850.585938 MB of memory 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 1839.6801 10322.6022 6819.4234 75.1917 -67794.7436 -655.1353 0.0000 0.0000 21846.9307 -27546.0507 308.7777 -49392.9815 -27380.9126 307.6034 223.1761 248.5524 310948.5196 12.7961 12.0699 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43570000 PRESSURE: 43570500 -413.999 15.5145 373.797 15.5145 -287.974 -229.53 373.797 -229.53 -287.894 GPRESSURE: 43570500 -386.551 -192.094 405.137 -21.3514 -185.318 -254.18 130.86 -48.3872 -310.924 PRESSAVG: 43570500 38.8052 -6.89479 40.7449 -6.89479 -44.3344 -50.7625 40.7449 -50.7625 0.42311 GPRESSAVG: 43570500 36.3989 -6.10615 43.1453 -8.32859 -44.0542 -48.8931 39.94 -50.3763 0.190042 TIMING: 43570500 CPU: 9351.08, 0.00849138/step Wall: 9351.08, 0.00849138/step, 15.1654 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43570500 1818.3868 10355.4233 6810.5179 83.2106 -67793.9009 -567.3113 0.0000 0.0000 21871.1925 -27422.4812 309.1206 -49293.6737 -27258.3712 308.8922 -329.9557 -294.2647 310973.6651 -1.7020 -2.4884 PRESSURE: 43571000 238.375 44.625 589.417 44.625 -245.96 -183.349 589.417 -183.349 -428.766 GPRESSURE: 43571000 124.231 -3.29197 416.895 18.5047 -110.576 25.6228 421.052 -148.21 -339.894 PRESSAVG: 43571000 3.93581 32.6434 -16.6087 32.6434 9.58069 21.8066 -16.6087 21.8066 5.04715 GPRESSAVG: 43571000 2.25627 36.6912 -16.3956 32.1609 9.46654 20.4592 -17.3131 20.6675 5.62936 TIMING: 43571000 CPU: 9355.34, 0.00852265/step Wall: 9355.34, 0.00852265/step, 15.22 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43571000 1821.2518 10298.8386 6793.0971 88.3406 -67919.6312 -474.7781 0.0000 0.0000 21791.1053 -27601.7759 307.9887 -49392.8812 -27428.2357 309.1286 -145.4501 -108.7460 310474.9056 6.1879 5.7841 LDB: ============= START OF LOAD BALANCING ============== 9358.16 LDB: ============== END OF LOAD BALANCING =============== 9358.16 LDB: =============== DONE WITH MIGRATION ================ 9358.16 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9358.5 LDB: Largest compute 2942 load 0.043192 is 14.3% of average load 0.301074 LDB: Average compute 0.010276 is 3.4% of average load 0.301074 LDB: TIME 9358.51 LOAD: AVG 0.301074 MAX 0.324136 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9358.51 LOAD: AVG 0.301074 MAX 0.324136 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9358.51 LOAD: AVG 0.301074 MAX 0.317538 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9358.51 LDB: =============== DONE WITH MIGRATION ================ 9358.51 Info: useSync: 1 useProxySync: 0 PRESSURE: 43571500 -12.6305 182.749 -70.1498 182.749 -316.067 24.104 -70.1498 24.104 -239.935 GPRESSURE: 43571500 12.4728 181.152 -37.6674 308.656 -315.505 77.5359 -29.9723 116.554 -236.151 PRESSAVG: 43571500 3.30727 5.62049 -2.32609 5.62049 -25.1477 64.6856 -2.32609 64.6856 2.58574 GPRESSAVG: 43571500 3.23558 5.04693 -2.56262 6.37477 -25.4609 64.0038 -2.75577 65.6585 3.25086 TIMING: 43571500 CPU: 9359.61, 0.00853468/step Wall: 9359.61, 0.00853468/step, 15.2403 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43571500 1913.1870 10297.7443 6802.2321 88.1384 -67732.2455 -610.5939 0.0000 0.0000 21637.0660 -27604.4716 305.8115 -49241.5376 -27431.1804 308.2311 -189.5438 -179.7276 311202.5756 -6.4182 -6.3248 PRESSURE: 43572000 -511.369 -223.886 294.481 -223.886 -275.676 -183.416 294.481 -183.416 -252.14 GPRESSURE: 43572000 -526.318 -221.758 207.959 -11.8364 -194.726 -204.998 323.122 -170.085 -313.422 PRESSAVG: 43572000 -27.2939 -26.6549 46.8248 -26.6549 -12.1476 -10.644 46.8248 -10.644 -30.2306 GPRESSAVG: 43572000 -28.052 -28.0567 46.4483 -25.1831 -13.3194 -8.61955 49.0288 -9.97331 -30.1768 TIMING: 43572000 CPU: 9363.88, 0.00854986/step Wall: 9363.88, 0.00854986/step, 15.2662 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43572000 1904.5023 10360.3635 6780.3335 92.1788 -67702.6113 -646.6296 0.0000 0.0000 21917.1161 -27294.7467 309.7697 -49211.8628 -27124.5694 310.1780 -346.3953 -344.8217 310597.5665 -23.2240 -23.8494 PRESSURE: 43572500 -661.624 115.391 369.152 115.391 127.89 1.06748 369.152 1.06748 -37.9805 GPRESSURE: 43572500 -611.466 170.454 396.711 -69.0898 39.7544 -106.132 203.377 -86.5029 38.6162 PRESSAVG: 43572500 8.79218 -65.325 20.2092 -65.325 -3.00585 7.82144 20.2092 7.82144 11.4663 GPRESSAVG: 43572500 9.61421 -66.2975 20.8289 -66.6458 -3.31202 8.90011 20.8677 7.29141 10.5378 TIMING: 43572500 CPU: 9368.13, 0.00849299/step Wall: 9368.13, 0.00849299/step, 15.1635 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43572500 1896.1666 10395.9372 6802.7756 78.4616 -67326.3347 -895.1685 0.0000 0.0000 21946.1220 -27102.0401 310.1796 -49048.1621 -26931.2973 311.2012 -190.5715 -177.6985 310244.5998 5.7509 5.6133 LDB: ============= START OF LOAD BALANCING ============== 9371.79 LDB: ============== END OF LOAD BALANCING =============== 9371.79 LDB: =============== DONE WITH MIGRATION ================ 9371.79 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9372.13 LDB: Largest compute 98 load 0.045710 is 15.2% of average load 0.301230 LDB: Average compute 0.010287 is 3.4% of average load 0.301230 LDB: TIME 9372.13 LOAD: AVG 0.30123 MAX 0.326242 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9372.14 LOAD: AVG 0.30123 MAX 0.326242 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9372.14 LOAD: AVG 0.30123 MAX 0.317584 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9372.14 LDB: =============== DONE WITH MIGRATION ================ 9372.14 Info: useSync: 1 useProxySync: 0 PRESSURE: 43573000 211.272 284.729 8.07373 284.729 -161.969 232.615 8.07373 232.615 281.221 GPRESSURE: 43573000 134.673 308.647 -88.6787 316.623 -244.26 199.553 -201.494 119.519 503.436 PRESSAVG: 43573000 61.9141 35.5145 -37.0683 35.5145 -21.7675 14.408 -37.0683 14.408 4.77017 GPRESSAVG: 43573000 60.879 37.9946 -37.6784 36.0061 -23.023 12.301 -35.2747 14.4161 4.87007 TIMING: 43573000 CPU: 9372.38, 0.00850605/step Wall: 9372.38, 0.00850605/step, 15.1857 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43573000 1892.3454 10351.3480 6783.2233 78.2824 -67687.1372 -706.5629 0.0000 0.0000 21917.1817 -27371.3193 309.7706 -49288.5010 -27211.1862 311.2977 110.1747 131.2831 309524.1084 14.9722 14.2420 PRESSURE: 43573500 -644.407 228.512 77.909 228.512 -391.648 224.817 77.909 224.817 -370.91 GPRESSURE: 43573500 -565.73 185.882 113.419 335.835 -365.608 72.1762 251.836 279.011 -413.764 PRESSAVG: 43573500 18.2332 42.6049 -46.8532 42.6049 -62.1814 25.3568 -46.8532 25.3568 10.6832 GPRESSAVG: 43573500 19.0957 44.2609 -46.959 42.2345 -63.3908 26.9181 -46.1528 25.6216 10.2933 TIMING: 43573500 CPU: 9376.63, 0.00849655/step Wall: 9376.63, 0.00849655/step, 15.1675 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43573500 1806.6419 10302.7753 6804.7023 94.3622 -67761.5489 -781.8083 0.0000 0.0000 22007.8902 -27526.9853 311.0527 -49534.8755 -27354.8568 309.9980 -468.9881 -448.3675 310133.5992 -11.0883 -11.3339 PRESSURE: 43574000 3.7458 225.716 -231.466 225.716 350.284 -34.3395 -231.466 -34.3395 -63.5201 GPRESSURE: 43574000 166.46 275.716 -108.017 85.5072 368.804 2.82777 -305.413 91.5404 -133.603 PRESSAVG: 43574000 -21.3594 33.8571 16.8245 33.8571 -28.3496 46.3351 16.8245 46.3351 -31.1913 GPRESSAVG: 43574000 -21.8605 35.8582 17.0401 33.1167 -28.4039 44.6523 14.0637 46.2371 -30.2338 TIMING: 43574000 CPU: 9380.89, 0.00852415/step Wall: 9380.89, 0.00852415/step, 15.2156 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43574000 1833.7721 10346.0445 6846.8702 86.6865 -68027.3887 -502.0264 0.0000 0.0000 22032.9429 -27383.0989 311.4067 -49416.0418 -27204.9265 309.7716 96.8367 133.8870 309154.2526 -26.9668 -26.8327 LDB: ============= START OF LOAD BALANCING ============== 9385.41 LDB: ============== END OF LOAD BALANCING =============== 9385.41 LDB: =============== DONE WITH MIGRATION ================ 9385.41 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9385.75 LDB: Largest compute 1106 load 0.042843 is 14.3% of average load 0.300632 LDB: Average compute 0.010261 is 3.4% of average load 0.300632 LDB: TIME 9385.76 LOAD: AVG 0.300632 MAX 0.32496 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9385.76 LOAD: AVG 0.300632 MAX 0.32496 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9385.76 LOAD: AVG 0.300632 MAX 0.317002 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9385.76 LDB: =============== DONE WITH MIGRATION ================ 9385.76 Info: useSync: 1 useProxySync: 0 PRESSURE: 43574500 -711.594 -3.31511 -5.74721 -3.31511 -1146.03 134.892 -5.74721 134.892 -428.999 GPRESSURE: 43574500 -472.183 98.6261 -59.2615 34.6553 -1224.31 -18.1965 -165.096 77.3176 -515.838 PRESSAVG: 43574500 92.5683 6.98702 -16.8061 6.98702 -97.1039 49.9147 -16.8061 49.9147 -5.96966 GPRESSAVG: 43574500 94.3655 4.25054 -16.9073 6.98088 -98.8445 50.8544 -13.7459 51.0619 -7.20834 TIMING: 43574500 CPU: 9385.15, 0.00852071/step Wall: 9385.15, 0.0085207/step, 15.2083 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43574500 1906.1382 10333.0297 6817.4758 88.1660 -67465.4477 -932.6369 0.0000 0.0000 21966.4564 -27286.8184 310.4670 -49253.2748 -27103.6060 310.7558 -762.2069 -737.4441 310757.0731 -3.5018 -3.8958 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 -152.374 -681.676 15.1274 -681.676 -627.242 295.182 15.1274 295.182 -410.652 GPRESSURE: 43575000 -205.073 -748.083 -22.7452 -445.962 -474.921 130.313 -63.5578 418.475 -402.074 PRESSAVG: 43575000 85.0536 -49.5043 42.9482 -49.5043 -74.0252 1.5757 42.9482 1.5757 -27.7874 GPRESSAVG: 43575000 83.636 -50.5098 43.2553 -47.8554 -75.0398 1.07465 42.991 2.39418 -25.4786 TIMING: 43575000 CPU: 9389.42, 0.00853698/step Wall: 9389.42, 0.00853698/step, 15.2361 hours remaining, 3850.585938 MB of memory 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 1898.4869 10493.0170 6769.7289 89.5141 -67743.8998 -615.9723 0.0000 0.0000 21987.8875 -27121.2377 310.7699 -49109.1252 -26950.3453 311.1659 -396.7559 -360.6894 311026.8667 -5.5863 -5.6275 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43575000 PRESSURE: 43575500 -579.138 -224.952 -88.8526 -224.952 -542.365 14.8253 -88.8526 14.8253 301.657 GPRESSURE: 43575500 -533.756 27.098 -200.129 -166.793 -436.585 -135.606 -157.692 -125.168 193.388 PRESSAVG: 43575500 94.1404 -37.3261 1.40819 -37.3261 -51.4725 4.14974 1.40819 4.14974 -11.5322 GPRESSAVG: 43575500 93.24 -36.2413 1.09004 -37.1507 -48.9043 4.84298 3.52302 2.91819 -13.3039 TIMING: 43575500 CPU: 9393.66, 0.00848284/step Wall: 9393.66, 0.00848284/step, 15.1383 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43575500 1904.3939 10304.5088 6801.9391 82.4299 -67847.8678 -541.7928 0.0000 0.0000 21986.8387 -27309.5502 310.7551 -49296.3888 -27130.5568 311.3725 -273.2819 -258.9842 310472.4277 10.3786 10.3439 LDB: ============= START OF LOAD BALANCING ============== 9399.05 LDB: ============== END OF LOAD BALANCING =============== 9399.05 LDB: =============== DONE WITH MIGRATION ================ 9399.05 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9399.39 LDB: Largest compute 2961 load 0.045236 is 15.1% of average load 0.298975 LDB: Average compute 0.010220 is 3.4% of average load 0.298975 LDB: TIME 9399.39 LOAD: AVG 0.298975 MAX 0.326731 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9399.39 LOAD: AVG 0.298975 MAX 0.326731 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9399.4 LOAD: AVG 0.298975 MAX 0.315391 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9399.4 LDB: =============== DONE WITH MIGRATION ================ 9399.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43576000 -288.837 -7.78347 390.958 -7.78347 386.378 -4.82798 390.958 -4.82798 243.738 GPRESSURE: 43576000 -173.274 267.088 290.155 54.3156 400.088 96.9016 260.925 -125.02 167.906 PRESSAVG: 43576000 -16.5417 -51.7063 -37.9436 -51.7063 -46.9131 33.6697 -37.9436 33.6697 -6.88871 GPRESSAVG: 43576000 -15.396 -51.1836 -38.0801 -52.0168 -47.256 33.8994 -39.6911 35.1159 -7.06449 TIMING: 43576000 CPU: 9397.94, 0.00855776/step Wall: 9397.94, 0.00855776/step, 15.2709 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43576000 1832.9263 10512.1622 6764.4483 87.6321 -67727.9683 -760.6128 0.0000 0.0000 21841.7273 -27449.6848 308.7042 -49291.4122 -27276.3812 310.1280 113.7597 131.5736 311945.1257 -23.4478 -23.2388 PRESSURE: 43576500 -443.939 -155.193 148.924 -155.193 -47.0708 -208.213 148.924 -208.213 205.59 GPRESSURE: 43576500 -427.818 -12.7643 146.518 -189.482 31.5212 -12.4597 200.509 -288.937 204.833 PRESSAVG: 43576500 0.945325 -11.0402 -75.654 -11.0402 8.97512 -32.0981 -75.654 -32.0981 16.5163 GPRESSAVG: 43576500 0.461185 -12.2887 -78.6594 -10.2427 7.91159 -31.9195 -77.7259 -33.9852 18.7552 TIMING: 43576500 CPU: 9402.19, 0.00849992/step Wall: 9402.19, 0.00849992/step, 15.1665 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43576500 1902.7952 10413.5497 6778.3602 72.3596 -68041.9839 -613.8738 0.0000 0.0000 21761.2455 -27727.5475 307.5667 -49488.7929 -27550.9128 308.2917 -95.1401 -63.8215 310003.5331 8.8123 9.0427 PRESSURE: 43577000 184.281 6.16975 222.372 6.16975 -331.997 -412.636 222.372 -412.636 344.246 GPRESSURE: 43577000 126.173 96.3205 202.055 -278.681 -218.823 -236.323 76.6144 -348.966 383.86 PRESSAVG: 43577000 46.8758 -49.0885 -2.1468 -49.0885 -97.6159 -27.0703 -2.1468 -27.0703 -37.3874 GPRESSAVG: 43577000 47.9426 -48.8411 -2.72651 -49.7811 -96.8546 -26.516 -2.79046 -26.431 -37.8433 TIMING: 43577000 CPU: 9406.43, 0.0084717/step Wall: 9406.43, 0.0084717/step, 15.1149 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43577000 1863.1312 10426.2368 6763.8224 77.4868 -67977.3139 -621.3547 0.0000 0.0000 21841.0805 -27626.9109 308.6950 -49467.9914 -27460.0136 309.7197 65.5102 97.0703 309821.9646 -29.3758 -28.9184 PRESSURE: 43577500 711.262 -221.292 156.4 -221.292 -415.249 -306.946 156.4 -306.946 -350.332 GPRESSURE: 43577500 614.056 -207.635 166.31 -144.665 -289.791 -434.772 61.1435 -101.769 -377.923 PRESSAVG: 43577500 78.7743 -46.8734 -41.2947 -46.8734 -85.4358 -32.3088 -41.2947 -32.3088 -14.3955 GPRESSAVG: 43577500 76.6011 -46.1363 -41.0286 -47.1784 -85.2819 -32.4685 -39.6695 -32.6854 -14.8374 TIMING: 43577500 CPU: 9410.72, 0.00858405/step Wall: 9410.72, 0.00858405/step, 15.3142 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43577500 1862.0405 10369.2457 6782.3215 77.6189 -68155.1442 -521.7105 0.0000 0.0000 22002.6937 -27582.9344 310.9792 -49585.6280 -27414.0306 309.2815 -18.1065 -17.8858 308946.8250 -7.0190 -7.8394 LDB: ============= START OF LOAD BALANCING ============== 9412.69 LDB: ============== END OF LOAD BALANCING =============== 9412.69 LDB: =============== DONE WITH MIGRATION ================ 9412.69 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9413.03 LDB: Largest compute 98 load 0.044204 is 14.7% of average load 0.301529 LDB: Average compute 0.010287 is 3.4% of average load 0.301529 LDB: TIME 9413.04 LOAD: AVG 0.301529 MAX 0.327335 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9413.04 LOAD: AVG 0.301529 MAX 0.327335 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9413.04 LOAD: AVG 0.301529 MAX 0.317709 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9413.04 LDB: =============== DONE WITH MIGRATION ================ 9413.04 Info: useSync: 1 useProxySync: 0 PRESSURE: 43578000 135.498 -325.2 -24.5677 -325.2 -41.3918 -299.803 -24.5677 -299.803 782.11 GPRESSURE: 43578000 210.285 -199.464 -166.924 -131.79 84.266 -274.642 -225.75 -243.807 630.507 PRESSAVG: 43578000 52.2517 -19.0337 -68.7825 -19.0337 -8.69131 12.0589 -68.7825 12.0589 -17.5147 GPRESSAVG: 43578000 52.7476 -18.737 -67.9948 -18.7145 -7.45791 11.224 -69.3502 11.7244 -17.5964 TIMING: 43578000 CPU: 9414.98, 0.00852306/step Wall: 9414.98, 0.00852306/step, 15.2042 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43578000 1823.1800 10423.2199 6789.8163 86.9835 -67965.9669 -625.1183 0.0000 0.0000 22038.1495 -27429.7359 311.4803 -49467.8854 -27246.5432 309.6680 292.0719 308.3526 309351.3051 8.6819 9.2311 PRESSURE: 43578500 46.4983 424.71 -293.188 424.71 152.22 -19.8258 -293.188 -19.8258 -776.606 GPRESSURE: 43578500 -63.5484 283.244 -43.9818 309.966 218.866 80.2039 -276.723 106.957 -714.636 PRESSAVG: 43578500 -1.76839 4.73397 -36.3267 4.73397 -15.5187 -40.6622 -36.3267 -40.6622 -1.28274 GPRESSAVG: 43578500 -1.46344 5.3931 -37.0311 4.64979 -15.6904 -39.7198 -34.2863 -39.6858 -1.22816 TIMING: 43578500 CPU: 9419.23, 0.00849252/step Wall: 9419.23, 0.00849252/step, 15.1485 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43578500 1862.5081 10281.4667 6848.8341 88.7861 -67755.0563 -641.8575 0.0000 0.0000 22062.0524 -27253.2663 311.8182 -49315.3188 -27085.7824 310.7615 -192.6290 -186.4394 310932.3383 -6.1899 -6.1273 PRESSURE: 43579000 -506.502 -303.861 -154.471 -303.861 -903.738 352.499 -154.471 352.499 67.7449 GPRESSURE: 43579000 -477.34 -83.5919 -99.3306 -92.3003 -860.829 393.242 -110.108 305.698 111.546 PRESSAVG: 43579000 38.4047 15.0589 -30.434 15.0589 -87.8578 -2.98959 -30.434 -2.98959 3.96756 GPRESSAVG: 43579000 40.2198 15.1517 -31.7074 15.1113 -87.6527 -2.32341 -28.8655 -5.93254 3.81884 TIMING: 43579000 CPU: 9423.47, 0.00849294/step Wall: 9423.47, 0.00849294/step, 15.1481 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43579000 1867.6582 10306.7445 6817.8478 74.9447 -67885.3988 -634.7415 0.0000 0.0000 21957.8168 -27495.1285 310.3449 -49452.9452 -27318.7733 310.2439 -447.4981 -408.8744 310669.4920 -15.1619 -14.5380 LDB: ============= START OF LOAD BALANCING ============== 9426.29 LDB: ============== END OF LOAD BALANCING =============== 9426.29 LDB: =============== DONE WITH MIGRATION ================ 9426.29 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9426.63 LDB: Largest compute 1480 load 0.040662 is 13.5% of average load 0.300586 LDB: Average compute 0.010273 is 3.4% of average load 0.300586 LDB: TIME 9426.63 LOAD: AVG 0.300586 MAX 0.328757 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9426.64 LOAD: AVG 0.300586 MAX 0.328757 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9426.64 LOAD: AVG 0.300586 MAX 0.315404 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9426.64 LDB: =============== DONE WITH MIGRATION ================ 9426.64 Info: useSync: 1 useProxySync: 0 PRESSURE: 43579500 472.843 -427.692 -56.0322 -427.692 -504.297 -327.018 -56.0322 -327.018 -63.1433 GPRESSURE: 43579500 378.297 -475.158 172.19 -335.089 -221.149 -332.165 -31.9763 -297.778 -168.179 PRESSAVG: 43579500 -6.93715 -18.6646 -26.6004 -18.6646 -29.279 48.3379 -26.6004 48.3379 2.42888 GPRESSAVG: 43579500 -5.75083 -19.0714 -24.4301 -18.8469 -31.1065 50.0118 -26.5169 46.2419 2.42326 TIMING: 43579500 CPU: 9427.74, 0.00854122/step Wall: 9427.74, 0.00854122/step, 15.233 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43579500 1907.3077 10363.2717 6803.5227 84.8885 -68054.6568 -555.7424 0.0000 0.0000 21891.9932 -27559.4153 309.4146 -49451.4084 -27390.2998 309.5243 -31.5323 -3.6769 310133.7142 -11.2624 -11.4780 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 -275.094 126.511 282.76 126.511 166.899 590.159 282.76 590.159 -232.164 GPRESSURE: 43580000 -108.499 39.8863 341.693 22.7316 83.9793 496.332 242.218 428.814 -225.365 PRESSAVG: 43580000 1.54834 -97.9043 -48.3344 -97.9043 -50.2224 -7.46787 -48.3344 -7.46787 12.9591 GPRESSAVG: 43580000 1.63279 -96.5925 -50.6753 -97.9283 -50.0116 -8.98074 -50.2629 -5.41866 11.5866 TIMING: 43580000 CPU: 9432.04, 0.00858555/step Wall: 9432.04, 0.00858555/step, 15.3109 hours remaining, 3850.585938 MB of memory 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 1934.6003 10326.9007 6845.8699 89.4609 -67768.4807 -687.2067 0.0000 0.0000 21951.6846 -27307.1711 310.2583 -49258.8556 -27126.9433 309.9412 -113.4529 -83.2950 310868.4553 -11.9050 -12.2641 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43580000 PRESSURE: 43580500 -94.9846 -296.648 761.264 -296.648 -216.647 170.862 761.264 170.862 -174.38 GPRESSURE: 43580500 -96.7301 -385.05 539.159 -161.561 -132.581 94.3791 885.123 110.91 -185.456 PRESSAVG: 43580500 74.3266 -30.1444 -39.8955 -30.1444 -64.8159 -36.4422 -39.8955 -36.4422 -2.48523 GPRESSAVG: 43580500 75.4088 -25.8697 -38.9307 -28.1277 -66.7516 -35.6666 -40.3728 -37.1886 -2.06945 TIMING: 43580500 CPU: 9436.29, 0.0085117/step Wall: 9436.29, 0.0085117/step, 15.178 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43580500 1865.7155 10296.6564 6728.9265 68.2265 -67910.4073 -559.3758 0.0000 0.0000 21927.1316 -27583.1265 309.9112 -49510.2581 -27401.1632 309.9793 -162.0036 -138.2555 310772.1091 2.3418 2.1959 LDB: ============= START OF LOAD BALANCING ============== 9439.95 LDB: ============== END OF LOAD BALANCING =============== 9439.95 LDB: =============== DONE WITH MIGRATION ================ 9439.95 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9440.29 LDB: Largest compute 103 load 0.041807 is 13.9% of average load 0.300567 LDB: Average compute 0.010288 is 3.4% of average load 0.300567 LDB: TIME 9440.29 LOAD: AVG 0.300567 MAX 0.324105 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9440.29 LOAD: AVG 0.300567 MAX 0.324105 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9440.3 LOAD: AVG 0.300567 MAX 0.316869 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9440.3 LDB: =============== DONE WITH MIGRATION ================ 9440.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43581000 -674.722 -45.1225 302.955 -45.1225 -887.327 48.7159 302.955 48.7159 79.8437 GPRESSURE: 43581000 -565.476 -17.7903 295.207 -34.8594 -738.907 129.552 396.753 -124.513 -111.796 PRESSAVG: 43581000 66.4572 -7.33995 38.6543 -7.33995 -72.9904 7.93335 38.6543 7.93335 -18.176 GPRESSAVG: 43581000 67.3262 -8.98014 37.7169 -6.53307 -76.2511 8.84742 38.2446 8.21437 -19.4833 TIMING: 43581000 CPU: 9440.53, 0.00848435/step Wall: 9440.53, 0.00848435/step, 15.1281 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43581000 1877.6191 10361.5362 6802.8056 86.5623 -67648.6787 -745.8267 0.0000 0.0000 22142.8190 -27123.1631 312.9597 -49265.9821 -26944.7620 310.9862 -494.0683 -472.0596 310791.1633 -8.2364 -9.4694 PRESSURE: 43581500 -351.356 -10.9153 90.2947 -10.9153 -332.375 -601.69 90.2947 -601.69 -37.1874 GPRESSURE: 43581500 -231.696 246.953 308.145 -113.008 -349.766 -632.149 86.5697 -631.951 -83.4268 PRESSAVG: 43581500 53.0148 -70.7777 -25.8713 -70.7777 -61.2736 26.0952 -25.8713 26.0952 15.0189 GPRESSAVG: 43581500 51.2185 -71.7107 -25.36 -71.4191 -60.9051 24.8153 -26.0416 24.1346 16.7078 TIMING: 43581500 CPU: 9444.77, 0.00847331/step Wall: 9444.77, 0.00847331/step, 15.1072 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43581500 1917.6079 10389.4363 6819.2275 85.6411 -67553.5080 -841.7006 0.0000 0.0000 22087.9297 -27095.3660 312.1839 -49183.2958 -26920.2990 311.2184 -240.3060 -221.6297 310075.5319 2.2534 2.3404 PRESSURE: 43582000 529.256 -245.901 12.7284 -245.901 -93.0552 -272.852 12.7284 -272.852 -183.419 GPRESSURE: 43582000 540.962 -69.8172 -52.9033 -443.657 -48.737 -216.872 -104.53 -363.106 -193.128 PRESSAVG: 43582000 10.8972 27.8428 62.5107 27.8428 -41.6525 16.9339 62.5107 16.9339 -21.458 GPRESSAVG: 43582000 12.7788 28.9022 61.6942 27.4333 -40.4898 19.0023 61.8094 18.4063 -23.7279 TIMING: 43582000 CPU: 9449.02, 0.00849145/step Wall: 9449.02, 0.00849145/step, 15.1384 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43582000 1882.7730 10294.4280 6879.0215 87.0329 -67720.7735 -636.2158 0.0000 0.0000 21981.3204 -27232.4136 310.6771 -49213.7340 -27051.9055 311.7073 84.2606 99.6992 309499.9708 -17.4044 -17.1463 LDB: ============= START OF LOAD BALANCING ============== 9453.54 LDB: ============== END OF LOAD BALANCING =============== 9453.54 LDB: =============== DONE WITH MIGRATION ================ 9453.54 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9453.88 LDB: Largest compute 140 load 0.039178 is 13.0% of average load 0.302473 LDB: Average compute 0.010273 is 3.4% of average load 0.302473 LDB: TIME 9453.88 LOAD: AVG 0.302473 MAX 0.327834 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9453.88 LOAD: AVG 0.302473 MAX 0.327834 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9453.89 LOAD: AVG 0.302473 MAX 0.318962 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9453.89 LDB: =============== DONE WITH MIGRATION ================ 9453.89 Info: useSync: 1 useProxySync: 0 PRESSURE: 43582500 295.196 -616.74 216.881 -616.74 -123.957 -119.387 216.881 -119.387 137.269 GPRESSURE: 43582500 365.69 -619.033 307.776 -505.801 -68.2424 -96.0831 271.093 -43.0269 93.2319 PRESSAVG: 43582500 130.212 24.357 32.2981 24.357 -105.4 12.0966 32.2981 12.0966 -3.19104 GPRESSAVG: 43582500 131.046 23.6413 33.4761 22.9751 -105.117 11.1058 33.1364 12.4484 -0.060813 TIMING: 43582500 CPU: 9453.28, 0.00851785/step Wall: 9453.28, 0.00851785/step, 15.1843 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43582500 1890.9810 10318.0451 6814.6962 79.9180 -67949.4722 -580.6108 0.0000 0.0000 21920.0756 -27506.3670 309.8115 -49426.4426 -27329.2254 310.0466 102.8360 130.2264 310162.5969 7.2070 8.6226 PRESSURE: 43583000 329.389 -62.3418 -130.17 -62.3418 -78.7869 243.184 -130.17 243.184 84.8235 GPRESSURE: 43583000 426.942 -169.047 -50.5099 141.629 -96.3167 190.043 -209.479 106.491 76.818 PRESSAVG: 43583000 24.6342 -43.031 -26.4145 -43.031 -77.7845 42.246 -26.4145 42.246 1.92747 GPRESSAVG: 43583000 25.1014 -41.2219 -26.6169 -44.0808 -76.3326 43.6734 -28.121 43.0762 0.541707 TIMING: 43583000 CPU: 9457.56, 0.00856598/step Wall: 9457.56, 0.00856598/step, 15.2689 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43583000 1905.1881 10500.3284 6828.3915 72.9337 -68039.2286 -500.7885 0.0000 0.0000 21739.7734 -27493.4018 307.2632 -49233.1752 -27336.1497 309.8338 111.8087 135.8144 309716.5295 -17.0743 -16.8965 PRESSURE: 43583500 -431.931 -354.508 128.1 -354.508 -459.572 412.087 128.1 412.087 -921.205 GPRESSURE: 43583500 -489.323 -457.679 95.5154 -246.669 -398.199 458.95 49.6435 316.831 -936.923 PRESSAVG: 43583500 51.7242 -50.6121 -99.8064 -50.6121 -1.34385 -29.8893 -99.8064 -29.8893 15.0986 GPRESSAVG: 43583500 51.1467 -50.23 -97.1379 -48.5109 -2.36096 -29.7013 -102.122 -30.5835 14.8213 TIMING: 43583500 CPU: 9461.85, 0.00858476/step Wall: 9461.85, 0.00858476/step, 15.3011 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43583500 1887.0527 10325.9944 6844.6099 85.5094 -67745.7537 -712.9006 0.0000 0.0000 21767.6142 -27547.8737 307.6567 -49315.4879 -27374.0825 309.1357 -604.2358 -608.1487 309228.4127 21.8263 21.2023 LDB: ============= START OF LOAD BALANCING ============== 9467.22 LDB: ============== END OF LOAD BALANCING =============== 9467.22 LDB: =============== DONE WITH MIGRATION ================ 9467.22 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9467.56 LDB: Largest compute 98 load 0.042923 is 14.3% of average load 0.301167 LDB: Average compute 0.010283 is 3.4% of average load 0.301167 LDB: TIME 9467.57 LOAD: AVG 0.301167 MAX 0.323335 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9467.57 LOAD: AVG 0.301167 MAX 0.323335 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9467.57 LOAD: AVG 0.301167 MAX 0.317703 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9467.57 LDB: =============== DONE WITH MIGRATION ================ 9467.58 Info: useSync: 1 useProxySync: 0 PRESSURE: 43584000 187.344 243.702 -316.884 243.702 -308.631 -0.999817 -316.884 -0.999817 -404.883 GPRESSURE: 43584000 134.172 194.797 -146.138 88.154 -117.921 -110.745 -300.871 52.7537 -430.965 PRESSAVG: 43584000 8.28997 -50.8411 -55.2294 -50.8411 -42.8806 -9.98305 -55.2294 -9.98305 -0.380074 GPRESSAVG: 43584000 10.5014 -48.0557 -56.3672 -54.0753 -45.8128 -6.78807 -52.6234 -12.0639 -1.20177 TIMING: 43584000 CPU: 9466.12, 0.00852991/step Wall: 9466.12, 0.00852991/step, 15.2022 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43584000 1932.5751 10323.1755 6788.0871 72.2926 -67665.5089 -784.8034 0.0000 0.0000 21705.2226 -27628.9595 306.7748 -49334.1821 -27452.7674 309.6171 -175.3900 -138.2382 309794.2140 -11.6569 -12.1711 PRESSURE: 43584500 122.027 -330.556 299.063 -330.556 277.744 -54.3102 299.063 -54.3102 47.546 GPRESSURE: 43584500 93.4402 -248.543 336.572 -91.6773 204.195 -50.6936 219.929 66.8549 141.876 PRESSAVG: 43584500 92.0889 -64.1551 7.1902 -64.1551 -83.0909 -22.3819 7.1902 -22.3819 23.4796 GPRESSAVG: 43584500 91.0473 -65.3392 8.05962 -62.6309 -84.0918 -21.9174 6.53217 -20.6949 23.6693 TIMING: 43584500 CPU: 9470.37, 0.00851255/step Wall: 9470.37, 0.00851255/step, 15.1701 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43584500 1824.4632 10390.8463 6710.2467 93.3606 -68050.8246 -544.5770 0.0000 0.0000 22024.4046 -27552.0802 311.2861 -49576.4848 -27369.6416 310.9005 149.1055 146.5036 308655.2798 10.8259 10.2083 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 -397.739 30.9765 256.024 30.9765 -212.905 -167.099 256.024 -167.099 47.4005 GPRESSURE: 43585000 -519.926 177.735 105.522 115.952 -227.675 -291.687 295.882 13.6462 136.17 PRESSAVG: 43585000 22.2506 -19.1231 6.66699 -19.1231 -78.5794 4.54123 6.66699 4.54123 17.0788 GPRESSAVG: 43585000 23.6949 -19.0416 6.20696 -19.2984 -79.742 3.99062 7.30704 4.50011 17.6872 TIMING: 43585000 CPU: 9474.62, 0.00848743/step Wall: 9474.62, 0.00848743/step, 15.1241 hours remaining, 3850.585938 MB of memory 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 1903.1106 10360.9733 6808.8582 70.7687 -67804.7698 -639.2509 0.0000 0.0000 22028.8714 -27271.4384 311.3492 -49300.3098 -27093.6384 309.7960 -187.7480 -203.8103 311771.3313 -13.0833 -12.7866 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43585000 PRESSURE: 43585500 -120.21 -50.6109 327.889 -50.6109 -505.818 110.819 327.889 110.819 222.857 GPRESSURE: 43585500 -16.4695 27.6711 261.903 109.977 -620.009 64.6457 257.132 62.662 312.304 PRESSAVG: 43585500 76.9967 -81.4089 -15.0254 -81.4089 -8.59574 -7.78728 -15.0254 -7.78728 2.64099 GPRESSAVG: 43585500 76.3895 -82.3832 -16.3593 -82.3309 -9.42774 -6.88785 -15.6243 -9.78595 3.15153 TIMING: 43585500 CPU: 9478.86, 0.00848521/step Wall: 9478.86, 0.00848521/step, 15.119 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43585500 1851.1546 10398.3676 6824.1112 80.6453 -67797.5987 -581.7679 0.0000 0.0000 21810.7815 -27414.3064 308.2668 -49225.0880 -27242.7241 310.4796 -134.3903 -108.0583 311253.7683 23.6806 23.3711 LDB: ============= START OF LOAD BALANCING ============== 9480.83 LDB: ============== END OF LOAD BALANCING =============== 9480.83 LDB: =============== DONE WITH MIGRATION ================ 9480.83 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9481.17 LDB: Largest compute 98 load 0.045070 is 15.0% of average load 0.300434 LDB: Average compute 0.010257 is 3.4% of average load 0.300434 LDB: TIME 9481.17 LOAD: AVG 0.300434 MAX 0.328357 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9481.17 LOAD: AVG 0.300434 MAX 0.328357 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9481.18 LOAD: AVG 0.300434 MAX 0.316594 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9481.18 LDB: =============== DONE WITH MIGRATION ================ 9481.18 Info: useSync: 1 useProxySync: 0 PRESSURE: 43586000 -400.575 -213.408 -454.374 -213.408 522.772 18.779 -454.374 18.779 -105.272 GPRESSURE: 43586000 -424.883 139.343 -464.842 -131.752 534.85 -20.3747 -259.122 -108.714 -1.71363 PRESSAVG: 43586000 -0.292775 -12.826 36.7646 -12.826 -29.082 -31.2938 36.7646 -31.2938 -10.6933 GPRESSAVG: 43586000 -0.975063 -12.2442 38.6927 -14.8783 -28.2433 -30.8313 37.2839 -30.7817 -9.6221 TIMING: 43586000 CPU: 9483.1, 0.00849147/step Wall: 9483.1, 0.00849147/step, 15.129 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43586000 1834.6099 10407.1648 6841.4398 89.0849 -67738.0577 -515.2701 0.0000 0.0000 21909.5142 -27171.5141 309.6622 -49081.0283 -27006.3263 310.5654 5.6416 36.0845 311490.9406 -13.3560 -12.9468 PRESSURE: 43586500 215.778 101.85 123.341 101.85 215.014 76.6671 123.341 76.6671 90.404 GPRESSURE: 43586500 325.878 169.248 -25.8657 -236.012 90.7739 239.833 77.3786 -27.5797 85.7636 PRESSAVG: 43586500 -18.71 -9.13992 -10.8412 -9.13992 28.7102 -52.885 -10.8412 -52.885 8.27686 GPRESSAVG: 43586500 -17.3891 -10.7315 -10.0231 -10.3443 30.5116 -53.6716 -10.9122 -52.1396 6.30593 TIMING: 43586500 CPU: 9487.34, 0.00847046/step Wall: 9487.34, 0.00847046/step, 15.0904 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43586500 1825.9242 10252.1364 6798.7067 77.2745 -67778.2716 -479.9434 0.0000 0.0000 21926.5979 -27377.5752 309.9037 -49304.1731 -27203.8688 310.1151 173.7321 167.4717 310144.9223 6.0924 6.4761 PRESSURE: 43587000 -497.156 -201.098 -237.163 -201.098 -536.614 240.28 -237.163 240.28 -679.899 GPRESSURE: 43587000 -514.114 -284.729 -281.995 -243.488 -511.585 244.412 -36.4354 273.235 -684.421 PRESSAVG: 43587000 47.2951 -6.21145 -9.66395 -6.21145 -39.5197 -12.2762 -9.66395 -12.2762 3.07261 GPRESSAVG: 43587000 47.7932 -5.99668 -11.1494 -2.73407 -38.4733 -11.6599 -9.53402 -11.0886 4.96339 TIMING: 43587000 CPU: 9491.57, 0.00845525/step Wall: 9491.57, 0.00845525/step, 15.0621 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43587000 1793.6558 10377.3945 6839.3787 84.3201 -67814.0454 -527.5088 0.0000 0.0000 22010.1957 -27236.6094 311.0852 -49246.8051 -27057.6669 310.4974 -571.2229 -570.0400 311831.5190 3.6160 4.7611 LDB: ============= START OF LOAD BALANCING ============== 9494.38 LDB: ============== END OF LOAD BALANCING =============== 9494.38 LDB: =============== DONE WITH MIGRATION ================ 9494.38 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9494.72 LDB: Largest compute 1282 load 0.043132 is 14.4% of average load 0.300134 LDB: Average compute 0.010224 is 3.4% of average load 0.300134 LDB: TIME 9494.72 LOAD: AVG 0.300134 MAX 0.328734 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9494.72 LOAD: AVG 0.300134 MAX 0.328734 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9494.72 LOAD: AVG 0.300134 MAX 0.316263 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9494.73 LDB: =============== DONE WITH MIGRATION ================ 9494.73 Info: useSync: 1 useProxySync: 0 PRESSURE: 43587500 21.8511 239.084 3.24376 239.084 -476.368 -224.634 3.24376 -224.634 539.436 GPRESSURE: 43587500 143.929 362.387 -36.8027 195.375 -417.325 -134.834 34.47 -453.424 371.447 PRESSAVG: 43587500 16.6589 11.6372 35.0528 11.6372 -40.9975 -27.6628 35.0528 -27.6628 -47.8984 GPRESSAVG: 43587500 16.7081 12.3313 33.8592 10.1936 -40.6117 -28.6361 34.8786 -29.5163 -47.868 TIMING: 43587500 CPU: 9495.82, 0.00849746/step Wall: 9495.82, 0.00849746/step, 15.1361 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43587500 1835.6504 10334.8154 6785.0778 86.3107 -67776.4488 -650.8885 0.0000 0.0000 21770.4375 -27615.0454 307.6966 -49385.4829 -27454.6932 309.8075 28.3063 32.6837 311000.8576 -24.0790 -23.9239 PRESSURE: 43588000 65.6848 313.193 -86.3081 313.193 100.323 259.134 -86.3081 259.134 649.17 GPRESSURE: 43588000 167.964 109.138 -79.3898 103.469 56.1531 147.611 -111.154 133.133 631.151 PRESSAVG: 43588000 19.9023 -21.6088 41.869 -21.6088 -48.4291 -21.8464 41.869 -21.8464 11.1519 GPRESSAVG: 43588000 21.5508 -25.6793 42.7105 -20.4183 -46.7697 -22.2553 41.54 -21.4775 12.2997 TIMING: 43588000 CPU: 9500.07, 0.00851728/step Wall: 9500.07, 0.00851728/step, 15.1702 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43588000 1865.6333 10272.1261 6823.7324 92.9353 -67687.5322 -643.8911 0.0000 0.0000 22089.8393 -27187.1570 312.2109 -49276.9963 -27017.9735 310.1389 271.7261 285.0895 310295.9194 -5.7916 -4.3064 PRESSURE: 43588500 -715.094 121.697 -144.479 121.697 38.1419 87.4971 -144.479 87.4971 382.237 GPRESSURE: 43588500 -394.03 245.41 -55.5211 -58.1219 -228.365 -154.159 85.8922 82.7836 283.558 PRESSAVG: 43588500 55.4869 -5.3902 -2.33931 -5.3902 -67.6288 -13.796 -2.33931 -13.796 -3.38008 GPRESSAVG: 43588500 54.492 -5.7688 -1.91527 -6.47058 -67.91 -15.1412 -0.333879 -13.2545 -3.95507 TIMING: 43588500 CPU: 9504.31, 0.00846463/step Wall: 9504.31, 0.00846463/step, 15.0753 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43588500 1819.9053 10293.7747 6793.3839 75.0983 -67651.5549 -794.0941 0.0000 0.0000 21862.3313 -27601.1554 308.9954 -49463.4867 -27432.1470 309.7415 -98.2381 -112.9458 311542.2991 -5.1740 -5.7910 LDB: ============= START OF LOAD BALANCING ============== 9507.98 LDB: ============== END OF LOAD BALANCING =============== 9507.98 LDB: =============== DONE WITH MIGRATION ================ 9507.98 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9508.33 LDB: Largest compute 1400 load 0.044539 is 14.8% of average load 0.300797 LDB: Average compute 0.010259 is 3.4% of average load 0.300797 LDB: TIME 9508.33 LOAD: AVG 0.300797 MAX 0.328815 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9508.33 LOAD: AVG 0.300797 MAX 0.328815 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9508.33 LOAD: AVG 0.300797 MAX 0.317098 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9508.34 LDB: =============== DONE WITH MIGRATION ================ 9508.34 Info: useSync: 1 useProxySync: 0 PRESSURE: 43589000 284.016 -243.665 -396.823 -243.665 -233.714 177.599 -396.823 177.599 -186.325 GPRESSURE: 43589000 290.092 -246.156 -408.327 -198.824 -116.921 194.864 -108.299 341.923 -252.727 PRESSAVG: 43589000 91.049 1.23416 -8.8949 1.23416 -54.0458 13.8716 -8.8949 13.8716 -19.8541 GPRESSAVG: 43589000 92.1251 0.717077 -8.39965 2.77453 -54.3073 11.8892 -8.77698 13.3035 -19.4425 TIMING: 43589000 CPU: 9508.57, 0.00852953/step Wall: 9508.57, 0.00852953/step, 15.1897 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43589000 1887.2347 10268.8916 6814.0047 77.5571 -67933.4851 -590.7802 0.0000 0.0000 21681.3893 -27795.1878 306.4380 -49476.5771 -27623.4698 308.5627 -45.3407 -26.5191 310324.0320 5.7164 6.1251 PRESSURE: 43589500 -65.1741 36.4646 155.841 36.4646 -141.699 276.806 155.841 276.806 -450.961 GPRESSURE: 43589500 -160.953 -26.6914 43.6988 26.71 -46.69 239.973 -75.785 364.619 -322.345 PRESSAVG: 43589500 57.5538 -57.9493 35.8841 -57.9493 -9.9773 44.3616 35.8841 44.3616 20.3881 GPRESSAVG: 43589500 57.0288 -58.3849 38.0692 -56.5739 -8.74247 42.4274 35.6157 42.7036 17.9632 TIMING: 43589500 CPU: 9512.81, 0.00847278/step Wall: 9512.81, 0.00847279/step, 15.0874 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43589500 1846.0558 10250.2878 6776.4115 77.3807 -67661.9380 -725.0575 0.0000 0.0000 21645.4338 -27791.4259 305.9298 -49436.8597 -27622.8432 307.6224 -219.2782 -176.6629 310477.7641 22.6549 22.0832 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 336.887 463.307 225.931 463.307 -127.221 -288.122 225.931 -288.122 69.3696 GPRESSURE: 43590000 416.546 553.108 266.024 432.183 -127.568 -220.013 146.093 -404.416 53.2739 PRESSAVG: 43590000 68.2617 -19.5039 37.792 -19.5039 -78.7504 35.8017 37.792 35.8017 31.1325 GPRESSAVG: 43590000 68.0866 -19.7117 35.3873 -20.9241 -79.2748 38.2282 37.9895 37.1642 32.8976 TIMING: 43590000 CPU: 9517.05, 0.0084905/step Wall: 9517.05, 0.0084905/step, 15.1178 hours remaining, 3850.585938 MB of memory 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 1816.7840 10175.8256 6790.8936 81.7434 -67854.8591 -618.3198 0.0000 0.0000 21889.1192 -27718.8131 309.3740 -49607.9323 -27543.6512 307.9357 93.0118 114.0839 310437.6972 6.8813 7.2365 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43590000 LDB: ============= START OF LOAD BALANCING ============== 9521.57 LDB: ============== END OF LOAD BALANCING =============== 9521.57 LDB: =============== DONE WITH MIGRATION ================ 9521.57 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9521.91 LDB: Largest compute 2961 load 0.042493 is 14.1% of average load 0.301388 LDB: Average compute 0.010262 is 3.4% of average load 0.301388 LDB: TIME 9521.91 LOAD: AVG 0.301388 MAX 0.326687 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9521.91 LOAD: AVG 0.301388 MAX 0.326687 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9521.91 LOAD: AVG 0.301388 MAX 0.317931 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9521.91 LDB: =============== DONE WITH MIGRATION ================ 9521.92 Info: useSync: 1 useProxySync: 0 PRESSURE: 43590500 17.9056 -265.328 72.5348 -265.328 -627.569 -355.364 72.5348 -355.364 -716.638 GPRESSURE: 43590500 97.3196 -64.6827 108.442 -102.509 -611.918 -507.725 -41.4511 -474.49 -702.277 PRESSAVG: 43590500 -21.7394 1.49734 11.1258 1.49734 22.3084 -49.6186 11.1258 -49.6186 3.90176 GPRESSAVG: 43590500 -19.8133 1.0852 12.1978 0.740518 24.7498 -50.9 7.8947 -51.8256 0.993747 TIMING: 43590500 CPU: 9521.3, 0.00850383/step Wall: 9521.3, 0.00850383/step, 15.1404 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43590500 1841.5988 10306.4947 6800.1229 78.1887 -67777.5073 -803.0655 0.0000 0.0000 21875.4519 -27678.7159 309.1808 -49554.1678 -27502.0315 308.9877 -442.1003 -405.6252 309668.7548 1.4902 1.9767 PRESSURE: 43591000 -336.239 244.575 161.702 244.575 -80.2612 131.241 161.702 131.241 265.626 GPRESSURE: 43591000 -201.411 136.402 183.535 129.933 -59.7201 108.072 26.6227 6.64172 203.281 PRESSAVG: 43591000 26.9647 32.593 13.0913 32.593 -35.966 15.668 13.0913 15.668 -23.6636 GPRESSAVG: 43591000 25.9966 32.2591 14.0746 32.9823 -36.6471 16.2971 12.4623 14.3244 -21.8098 TIMING: 43591000 CPU: 9525.55, 0.00848555/step Wall: 9525.55, 0.00848555/step, 15.1066 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43591000 1832.8975 10295.2278 6748.1941 83.6088 -67690.7668 -758.9275 0.0000 0.0000 21939.1412 -27550.6249 310.0810 -49489.7661 -27377.8764 310.1355 -50.2914 -19.2831 310592.8264 -10.8883 -10.8201 PRESSURE: 43591500 67.0281 -155.04 89.1104 -155.04 467.132 -356.483 89.1104 -356.483 398.594 GPRESSURE: 43591500 74.4082 52.5841 -90.691 -284.85 412.198 -418.551 67.9755 -386.078 490.878 PRESSAVG: 43591500 40.3631 35.9178 -55.6018 35.9178 35.0904 11.1979 -55.6018 11.1979 19.7169 GPRESSAVG: 43591500 42.6791 35.4828 -57.7066 34.9702 35.7659 12.8569 -56.4807 12.1234 19.8998 TIMING: 43591500 CPU: 9529.83, 0.0085566/step Wall: 9529.83, 0.0085566/step, 15.2319 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43591500 1889.6097 10271.7293 6803.5271 73.1549 -67839.8522 -719.4682 0.0000 0.0000 21998.2032 -27523.0962 310.9157 -49521.2994 -27347.5092 309.8648 310.9182 325.8282 309212.1350 31.7235 32.7816 LDB: ============= START OF LOAD BALANCING ============== 9535.17 LDB: ============== END OF LOAD BALANCING =============== 9535.17 LDB: =============== DONE WITH MIGRATION ================ 9535.18 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9535.51 LDB: Largest compute 98 load 0.043443 is 14.5% of average load 0.300473 LDB: Average compute 0.010256 is 3.4% of average load 0.300473 LDB: TIME 9535.52 LOAD: AVG 0.300473 MAX 0.322146 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9535.52 LOAD: AVG 0.300473 MAX 0.322146 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9535.52 LOAD: AVG 0.300473 MAX 0.316852 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9535.52 LDB: =============== DONE WITH MIGRATION ================ 9535.52 Info: useSync: 1 useProxySync: 0 PRESSURE: 43592000 605.554 442.472 -22.535 442.472 131.749 -226.203 -22.535 -226.203 -249.444 GPRESSURE: 43592000 575.724 445.36 -148.512 343.932 202.327 -373.836 -56.0034 85.3303 -113.996 PRESSAVG: 43592000 31.5725 6.83899 -49.285 6.83899 -15.906 -15.4694 -49.285 -15.4694 -5.95943 GPRESSAVG: 43592000 30.7471 8.96023 -48.521 6.59391 -15.7918 -14.8275 -47.4593 -16.0481 -3.70233 TIMING: 43592000 CPU: 9534.07, 0.00848306/step Wall: 9534.07, 0.00848306/step, 15.0999 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43592000 1870.3489 10284.6834 6820.7527 82.6283 -68003.4847 -469.4597 0.0000 0.0000 21987.4214 -27427.1097 310.7634 -49414.5311 -27247.4924 309.8304 162.6197 221.3517 310806.1474 3.2357 3.7510 PRESSURE: 43592500 -245.357 -136.171 141.224 -136.171 339.654 381.988 141.224 381.988 665.271 GPRESSURE: 43592500 -87.1232 -317.986 33.3028 -207.527 315.256 577.189 85.4938 229.978 606.59 PRESSAVG: 43592500 29.0909 -21.4984 -23.0764 -21.4984 -88.5079 -10.4552 -23.0764 -10.4552 -5.88813 GPRESSAVG: 43592500 29.2215 -20.1232 -22.3401 -21.5933 -86.5606 -10.6394 -24.4621 -12.6629 -7.53808 TIMING: 43592500 CPU: 9538.31, 0.00849232/step Wall: 9538.31, 0.00849231/step, 15.1151 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43592500 1840.0609 10290.8403 6802.8697 85.5773 -67952.9976 -552.9582 0.0000 0.0000 21986.9777 -27499.6299 310.7571 -49486.6076 -27327.5580 310.1020 253.1894 278.2412 311236.3195 -21.7684 -21.6257 PRESSURE: 43593000 -9.82957 14.6026 361.533 14.6026 -178.252 364.284 361.533 364.284 -301.656 GPRESSURE: 43593000 -222.318 -26.4849 359.153 55.2099 -118.433 281.798 483.866 295.436 -169.138 PRESSAVG: 43593000 51.0373 28.6462 -62.3518 28.6462 -21.5175 -12.7549 -62.3518 -12.7549 -23.7017 GPRESSAVG: 43593000 50.1096 27.5065 -62.9606 27.2962 -23.0822 -15.0077 -61.8316 -13.485 -24.5612 TIMING: 43593000 CPU: 9542.55, 0.0084684/step Wall: 9542.55, 0.0084684/step, 15.0714 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43593000 1864.0375 10480.0516 6771.2062 87.5415 -67852.1208 -649.4224 0.0000 0.0000 21915.3266 -27383.3799 309.7444 -49298.7065 -27214.7836 309.5535 -163.2461 -169.9630 310621.8154 1.9394 0.8221 PRESSURE: 43593500 569.244 -18.096 90.4853 -18.096 115.523 165.225 90.4853 165.225 399.466 GPRESSURE: 43593500 601.061 -86.6328 78.4381 61.8783 110.323 124.695 116.51 199.316 407.764 PRESSAVG: 43593500 33.4999 -59.0607 -15.3472 -59.0607 -59.0656 -15.5532 -15.3472 -15.5532 0.878654 GPRESSAVG: 43593500 33.1624 -59.4652 -12.7763 -59.7646 -58.6306 -14.1432 -15.2104 -17.7854 0.645645 TIMING: 43593500 CPU: 9546.77, 0.00845169/step Wall: 9546.77, 0.00845169/step, 15.0405 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43593500 1880.7333 10417.8204 6793.7051 91.0681 -67936.4470 -339.3968 0.0000 0.0000 21946.8257 -27145.6911 310.1896 -49092.5168 -26976.0283 309.9385 361.4109 373.0492 310634.9337 -8.2290 -8.2742 LDB: ============= START OF LOAD BALANCING ============== 9548.74 LDB: ============== END OF LOAD BALANCING =============== 9548.75 LDB: =============== DONE WITH MIGRATION ================ 9548.75 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9549.09 LDB: Largest compute 98 load 0.041991 is 14.0% of average load 0.300689 LDB: Average compute 0.010225 is 3.4% of average load 0.300689 LDB: TIME 9549.09 LOAD: AVG 0.300689 MAX 0.322224 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9549.09 LOAD: AVG 0.300689 MAX 0.322224 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9549.09 LOAD: AVG 0.300689 MAX 0.317047 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9549.1 LDB: =============== DONE WITH MIGRATION ================ 9549.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43594000 412.116 73.9997 36.864 73.9997 -390.243 23.5588 36.864 23.5588 -38.2521 GPRESSURE: 43594000 357.759 -12.6637 293.574 44.0783 -492.005 221.905 -102.695 50.0918 114.849 PRESSAVG: 43594000 33.8292 -16.9107 24.5829 -16.9107 39.0591 13.5202 24.5829 13.5202 -2.36788 GPRESSAVG: 43594000 31.3071 -15.468 21.8179 -16.3456 39.3893 16.0213 26.731 12.1346 -2.69828 TIMING: 43594000 CPU: 9551.05, 0.00854601/step Wall: 9551.05, 0.00854601/step, 15.2072 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43594000 1888.0700 10405.0430 6797.6238 76.9992 -67661.8011 -737.6820 0.0000 0.0000 21890.2997 -27341.4474 309.3907 -49231.7472 -27170.6807 311.5547 -5.4595 -6.4657 311277.1096 23.5068 22.6660 PRESSURE: 43594500 170.238 245.902 -239.38 245.902 -374.125 -137.478 -239.38 -137.478 -728.175 GPRESSURE: 43594500 234.963 279.258 -322.853 388.481 -445.968 122.059 -143.092 -146.68 -690.328 PRESSAVG: 43594500 16.3919 -7.28699 3.84583 -7.28699 4.94492 39.4202 3.84583 39.4202 -21.2903 GPRESSAVG: 43594500 16.2308 -6.71094 4.83505 -7.60994 4.08025 37.9517 3.1521 40.7857 -22.658 TIMING: 43594500 CPU: 9555.29, 0.00848241/step Wall: 9555.29, 0.00848241/step, 15.0928 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43594500 1872.2091 10296.0744 6843.9182 81.7644 -67827.2107 -678.8290 0.0000 0.0000 21896.7555 -27515.3181 309.4819 -49412.0736 -27338.1477 310.0495 -310.6874 -300.4445 311026.9588 0.0155 -0.7823 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 21.6336 -279.404 239.458 -279.404 390.996 -269.317 239.458 -269.317 -564.256 GPRESSURE: 43595000 93.3637 -121.539 385.035 -396.28 252.304 -388.211 268.324 -251.449 -421.666 PRESSAVG: 43595000 22.1876 24.6352 10.5012 24.6352 -55.851 -6.10132 10.5012 -6.10132 21.5162 GPRESSAVG: 43595000 22.3908 23.9603 13.0831 25.9438 -55.5343 -7.32019 9.48347 -6.68402 20.8154 TIMING: 43595000 CPU: 9559.56, 0.00854102/step Wall: 9559.56, 0.00854102/step, 15.1959 hours remaining, 3850.585938 MB of memory 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 1894.0896 10334.6652 6888.2192 73.8115 -67930.8422 -522.6889 0.0000 0.0000 21896.1832 -27366.5624 309.4738 -49262.7456 -27194.3920 309.0836 -50.5421 -25.3328 310000.4134 -4.0491 -4.1094 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43595000 LDB: ============= START OF LOAD BALANCING ============== 9562.37 LDB: ============== END OF LOAD BALANCING =============== 9562.37 LDB: =============== DONE WITH MIGRATION ================ 9562.38 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9562.71 LDB: Largest compute 1282 load 0.043391 is 14.4% of average load 0.301848 LDB: Average compute 0.010281 is 3.4% of average load 0.301848 LDB: TIME 9562.72 LOAD: AVG 0.301848 MAX 0.32339 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9562.72 LOAD: AVG 0.301848 MAX 0.32339 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9562.72 LOAD: AVG 0.301848 MAX 0.317922 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9562.72 LDB: =============== DONE WITH MIGRATION ================ 9562.72 Info: useSync: 1 useProxySync: 0 PRESSURE: 43595500 -552.77 260.006 39.9775 260.006 -5.00343 128.85 39.9775 128.85 121.943 GPRESSURE: 43595500 -572.329 133.157 -123.624 152.396 -78.5318 27.4918 41.8956 228.21 234.842 PRESSAVG: 43595500 8.24068 -37.1735 65.706 -37.1735 1.21617 31.2947 65.706 31.2947 -11.4545 GPRESSAVG: 43595500 8.30027 -36.2565 64.0992 -36.7418 0.350414 31.3237 66.2417 31.8771 -9.77622 TIMING: 43595500 CPU: 9563.8, 0.00849078/step Wall: 9563.8, 0.00849078/step, 15.1053 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43595500 1894.3416 10167.9333 6831.9539 80.2606 -68040.8759 -516.7291 0.0000 0.0000 22020.0983 -27563.0173 311.2252 -49583.1156 -27388.5335 309.7863 -145.2769 -138.6728 310959.3498 -0.6659 -0.3752 PRESSURE: 43596000 -144.484 -318.56 -296.983 -318.56 517.944 -168.323 -296.983 -168.323 -75.2271 GPRESSURE: 43596000 -28.3777 -236.366 -390.606 -372.972 584.468 -188.648 -414.347 2.91447 -138.351 PRESSAVG: 43596000 33.4558 -0.184923 64.0735 -0.184923 -10.8107 10.8261 64.0735 10.8261 11.458 GPRESSAVG: 43596000 33.3261 1.14903 64.4626 -1.01841 -11.0338 13.0588 62.3359 11.3898 10.0575 TIMING: 43596000 CPU: 9568.04, 0.00846393/step Wall: 9568.04, 0.00846393/step, 15.0564 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43596000 1851.8778 10198.9157 6849.7529 87.6480 -67670.4275 -862.0907 0.0000 0.0000 21906.9062 -27637.4175 309.6254 -49544.3237 -27458.1485 309.3517 99.4107 139.2461 309931.5942 11.3677 10.7832 PRESSURE: 43596500 200.127 -487.979 -345.381 -487.979 -213.922 -31.4692 -345.381 -31.4692 35.6155 GPRESSURE: 43596500 261.635 -350.875 -204.389 -294.764 -101.267 93.1519 -150.823 -450.479 -29.5798 PRESSAVG: 43596500 -40.751 59.8648 27.9296 59.8648 18.2876 49.2023 27.9296 49.2023 -2.17816 GPRESSAVG: 43596500 -41.5753 58.7364 29.3919 59.0882 20.9902 50.7374 27.0752 49.2272 -3.8012 TIMING: 43596500 CPU: 9572.31, 0.00855659/step Wall: 9572.31, 0.0085566/step, 15.22 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43596500 1830.8086 10198.1540 6814.8884 74.7463 -67608.0007 -785.1975 0.0000 0.0000 21816.6557 -27657.9452 308.3498 -49474.6009 -27480.4550 308.8241 7.2735 43.5963 310773.6431 -8.2139 -8.1288 LDB: ============= START OF LOAD BALANCING ============== 9575.98 LDB: ============== END OF LOAD BALANCING =============== 9575.98 LDB: =============== DONE WITH MIGRATION ================ 9575.98 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9576.32 LDB: Largest compute 2882 load 0.041359 is 13.8% of average load 0.300468 LDB: Average compute 0.010230 is 3.4% of average load 0.300468 LDB: TIME 9576.33 LOAD: AVG 0.300468 MAX 0.33058 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9576.33 LOAD: AVG 0.300468 MAX 0.33058 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9576.33 LOAD: AVG 0.300468 MAX 0.316507 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9576.33 LDB: =============== DONE WITH MIGRATION ================ 9576.33 Info: useSync: 1 useProxySync: 0 PRESSURE: 43597000 311.371 33.1644 304.488 33.1644 112.044 96.5629 304.488 96.5629 511.821 GPRESSURE: 43597000 280.987 53.0962 333.662 103.53 196.649 105.534 222.4 82.4085 460.101 PRESSAVG: 43597000 0.725874 14.4482 25.8745 14.4482 -22.4795 -5.19859 25.8745 -5.19859 11.5808 GPRESSAVG: 43597000 0.140984 14.1864 26.3722 14.8783 -22.7165 -5.83633 25.3108 -5.73711 10.7474 TIMING: 43597000 CPU: 9576.57, 0.00852072/step Wall: 9576.57, 0.00852072/step, 15.1551 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43597000 1833.5599 10280.3299 6764.5383 81.4524 -67639.4744 -644.7392 0.0000 0.0000 21972.0483 -27352.2847 310.5461 -49324.3330 -27173.4796 308.6416 311.7450 312.5791 310952.9860 -3.3910 -3.9427 PRESSURE: 43597500 101.931 47.4209 183.361 47.4209 -173.124 433.434 183.361 433.434 394.939 GPRESSURE: 43597500 35.4699 24.8393 301.357 330.867 -72.5556 277.942 96.2025 414.914 411.996 PRESSAVG: 43597500 30.169 53.396 -22.2757 53.396 -77.4086 -20.8973 -22.2757 -20.8973 29.1186 GPRESSAVG: 43597500 30.8841 53.5534 -23.3296 52.7011 -75.9083 -20.2515 -21.8158 -20.4217 29.7743 TIMING: 43597500 CPU: 9580.82, 0.00848204/step Wall: 9580.82, 0.00848204/step, 15.0851 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43597500 1876.2910 10290.5957 6811.7882 85.8697 -67646.1225 -578.5350 0.0000 0.0000 22078.1588 -27081.9542 312.0458 -49160.1130 -26901.6348 311.5998 107.9154 124.9700 311588.8523 -6.0404 -5.0833 PRESSURE: 43598000 -382.298 -131.089 -310.123 -131.089 478.572 -59.5739 -310.123 -59.5739 548.516 GPRESSURE: 43598000 -454.537 -43.0318 -282.228 -148.275 640.758 -134.856 -542.357 64.0009 471.57 PRESSAVG: 43598000 -43.8588 17.047 34.3212 17.047 -5.32719 -85.1151 34.3212 -85.1151 11.7548 GPRESSAVG: 43598000 -45.2386 15.2403 32.8339 15.8123 -5.88107 -83.6558 32.4085 -85.431 11.7674 TIMING: 43598000 CPU: 9585.05, 0.00846627/step Wall: 9585.05, 0.00846627/step, 15.0558 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43598000 1865.7742 10367.2813 6792.3982 81.1401 -67827.7168 -484.3350 0.0000 0.0000 21970.9104 -27234.5477 310.5300 -49205.4580 -27067.1105 310.9389 214.9296 219.2634 311237.0249 -12.4771 -13.1174 LDB: ============= START OF LOAD BALANCING ============== 9589.56 LDB: ============== END OF LOAD BALANCING =============== 9589.56 LDB: =============== DONE WITH MIGRATION ================ 9589.56 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9589.9 LDB: Largest compute 140 load 0.042493 is 14.2% of average load 0.299720 LDB: Average compute 0.010225 is 3.4% of average load 0.299720 LDB: TIME 9589.9 LOAD: AVG 0.29972 MAX 0.323104 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9589.91 LOAD: AVG 0.29972 MAX 0.323104 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9589.91 LOAD: AVG 0.29972 MAX 0.315862 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9589.91 LDB: =============== DONE WITH MIGRATION ================ 9589.91 Info: useSync: 1 useProxySync: 0 PRESSURE: 43598500 -154.365 1.89523 -463.41 1.89523 -530.234 -75.6028 -463.41 -75.6028 316.759 GPRESSURE: 43598500 -237.04 62.5527 -414.583 -120.5 -442.202 -118.157 -403.838 -197.767 349.729 PRESSAVG: 43598500 -16.4131 -37.0209 -25.004 -37.0209 5.17579 -31.2908 -25.004 -31.2908 -0.0569137 GPRESSAVG: 43598500 -16.1059 -36.934 -23.8283 -37.3796 4.55876 -32.8066 -24.5647 -32.3132 -0.945345 TIMING: 43598500 CPU: 9589.29, 0.00849158/step Wall: 9589.29, 0.00849158/step, 15.0997 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43598500 1877.6675 10309.9877 6840.1514 84.5736 -67853.1410 -597.8248 0.0000 0.0000 21991.8438 -27346.7418 310.8259 -49338.5856 -27176.4646 310.3406 -122.6133 -109.8374 311223.2944 -3.7647 -4.1641 PRESSURE: 43599000 281.069 -257.134 157.926 -257.134 598.658 -51.8602 157.926 -51.8602 269.544 GPRESSURE: 43599000 478.461 -261.101 102.175 -308.478 531.603 -53.8677 84.3533 63.2727 213.435 PRESSAVG: 43599000 31.9503 12.1907 17.7905 12.1907 -57.7838 -43.2427 17.7905 -43.2427 -34.7213 GPRESSAVG: 43599000 33.7738 11.4131 18.3465 11.4359 -59.4313 -43.8963 18.2486 -41.3027 -35.5821 TIMING: 43599000 CPU: 9593.56, 0.00852673/step Wall: 9593.56, 0.00852673/step, 15.161 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43599000 1868.9026 10259.4453 6801.2253 77.1504 -67753.5785 -631.4550 0.0000 0.0000 21957.7876 -27420.5223 310.3445 -49378.3099 -27245.0706 309.7435 383.0905 407.8332 311851.3262 -20.1849 -20.4132 PRESSURE: 43599500 -238.401 10.9183 559.837 10.9183 442.268 360.319 559.837 360.319 -208.18 GPRESSURE: 43599500 -112.428 -51.6523 478.855 -141.108 332.667 594.404 501.013 221.152 -202.535 PRESSAVG: 43599500 9.61138 -1.61375 86.4199 -1.61375 -25.9645 -2.36808 86.4199 -2.36808 36.9932 GPRESSAVG: 43599500 11.1623 -1.54637 83.8879 -3.18613 -25.0449 -0.188095 85.1524 -3.70258 39.2625 TIMING: 43599500 CPU: 9597.81, 0.00850466/step Wall: 9597.81, 0.00850466/step, 15.1206 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43599500 1843.8598 10494.7668 6878.0426 80.0986 -67406.8361 -812.9206 0.0000 0.0000 21764.2672 -27158.7217 307.6094 -48922.9889 -26988.5679 310.2466 -1.4381 5.9013 311139.4336 6.8800 8.4600 LDB: ============= START OF LOAD BALANCING ============== 9603.18 LDB: ============== END OF LOAD BALANCING =============== 9603.18 LDB: =============== DONE WITH MIGRATION ================ 9603.18 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9603.52 LDB: Largest compute 89 load 0.040955 is 13.6% of average load 0.300720 LDB: Average compute 0.010248 is 3.4% of average load 0.300720 LDB: TIME 9603.52 LOAD: AVG 0.30072 MAX 0.321119 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9603.52 LOAD: AVG 0.30072 MAX 0.321119 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9603.52 LOAD: AVG 0.30072 MAX 0.316702 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9603.53 LDB: =============== DONE WITH MIGRATION ================ 9603.53 Info: useSync: 1 useProxySync: 0 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 14.6003 -139.358 -173.462 -139.358 237.55 318.22 -173.462 318.22 375.975 GPRESSURE: 43600000 -21.199 -210.381 -147.639 -276.148 175.56 42.6601 -59.0887 400.237 503.969 PRESSAVG: 43600000 -7.39664 45.3505 47.425 45.3505 6.09782 31.6737 47.425 31.6737 -8.55227 GPRESSAVG: 43600000 -9.15799 44.3246 46.9244 44.3759 7.02133 33.3762 46.2535 31.2319 -9.74414 TIMING: 43600000 CPU: 9602.08, 0.00853209/step Wall: 9602.08, 0.00853209/step, 15.1682 hours remaining, 3850.585938 MB of memory 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 1858.4396 10393.1067 6822.2304 80.4363 -67656.9464 -638.7878 0.0000 0.0000 21847.2167 -27294.3045 308.7817 -49141.5212 -27114.6292 310.9050 209.3750 219.4433 312025.1949 -3.2837 -3.9603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43600000 PRESSURE: 43600500 -279.421 -59.4348 -200.304 -59.4348 167.995 193.407 -200.304 193.407 -278.037 GPRESSURE: 43600500 -313.642 -166.311 -198.291 -159.127 220.104 85.3371 80.6078 152.67 -230.433 PRESSAVG: 43600500 -10.2752 5.4007 47.0381 5.4007 -37.5542 35.8477 47.0381 35.8477 -2.31284 GPRESSAVG: 43600500 -10.775 5.85486 46.5088 5.67191 -36.7901 35.0154 47.4373 36.725 -3.0213 TIMING: 43600500 CPU: 9606.31, 0.00845954/step Wall: 9606.31, 0.00845954/step, 15.038 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43600500 1883.1511 10240.4431 6880.6935 81.6114 -67699.7842 -591.9036 0.0000 0.0000 22081.8379 -27123.9509 312.0978 -49205.7888 -26944.8391 310.0313 -129.8210 -107.9905 311312.0317 -16.7141 -16.8621 PRESSURE: 43601000 -155.8 111.101 -282.475 111.101 -25.9082 1.55727 -282.475 1.55727 -344.982 GPRESSURE: 43601000 -67.4423 111.231 -304.764 78.8168 -63.6277 -56.5585 -141.925 1.99129 -341.14 PRESSAVG: 43601000 14.5092 -12.5405 -10.6094 -12.5405 -55.7867 -18.3651 -10.6094 -18.3651 4.07652 GPRESSAVG: 43601000 16.3319 -12.1533 -10.6617 -12.1 -57.3019 -19.5042 -11.7025 -18.7492 5.33557 TIMING: 43601000 CPU: 9610.56, 0.0085062/step Wall: 9610.56, 0.0085062/step, 15.1198 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43601000 1860.5341 10249.8776 6840.7561 83.9907 -67624.9044 -657.7055 0.0000 0.0000 21885.3196 -27362.1317 309.3203 -49247.4513 -27179.0098 310.8516 -175.5636 -157.4035 311548.9938 -12.4003 -11.8781 PRESSURE: 43601500 -345.114 -122.379 -110.275 -122.379 -71.3459 -305.953 -110.275 -305.953 276.574 GPRESSURE: 43601500 -147.873 -96.4141 133.436 -301.941 -163.244 -257.082 -108.871 18.4993 276.027 PRESSAVG: 43601500 71.042 47.4917 23.3767 47.4917 -10.8223 5.74359 23.3767 5.74359 16.1498 GPRESSAVG: 43601500 71.5058 45.4197 22.6896 49.3841 -11.5608 4.64941 24.987 5.7496 16.0196 TIMING: 43601500 CPU: 9614.83, 0.00855066/step Wall: 9614.83, 0.00855066/step, 15.1976 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43601500 1899.7014 10374.3859 6908.9057 93.3740 -67853.4358 -660.1790 0.0000 0.0000 21984.8645 -27252.3835 310.7272 -49237.2479 -27085.1788 310.5558 -46.6287 -11.6966 310882.8793 25.4565 25.3215 LDB: ============= START OF LOAD BALANCING ============== 9616.81 LDB: ============== END OF LOAD BALANCING =============== 9616.81 LDB: =============== DONE WITH MIGRATION ================ 9616.81 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9617.17 LDB: Largest compute 3237 load 0.045501 is 15.1% of average load 0.301049 LDB: Average compute 0.010243 is 3.4% of average load 0.301049 LDB: TIME 9617.17 LOAD: AVG 0.301049 MAX 0.343551 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9617.17 LOAD: AVG 0.301049 MAX 0.343551 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9617.18 LOAD: AVG 0.301049 MAX 0.317523 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9617.18 LDB: =============== DONE WITH MIGRATION ================ 9617.18 Info: useSync: 1 useProxySync: 0 PRESSURE: 43602000 552.792 -123.432 -360.157 -123.432 697.511 578.454 -360.157 578.454 557.656 GPRESSURE: 43602000 615.143 -192.678 -358.792 -161.954 539.693 421.349 -367.987 554.423 678.987 PRESSAVG: 43602000 29.261 -21.1401 -27.7133 -21.1401 10.3425 28.1994 -27.7133 28.1994 1.69915 GPRESSAVG: 43602000 27.3745 -19.996 -28.8168 -22.0394 10.5051 28.106 -26.3538 27.5594 1.69194 TIMING: 43602000 CPU: 9619.1, 0.00852556/step Wall: 9619.1, 0.00852556/step, 15.1518 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43602000 1907.3325 10393.6648 6843.7537 80.8363 -67999.1715 -431.3462 0.0000 0.0000 21838.6996 -27366.2308 308.6614 -49204.9304 -27194.3641 310.2532 602.6532 611.2740 309484.8500 13.7676 13.1905 PRESSURE: 43602500 -15.6149 205.496 -8.66977 205.496 457.57 132.34 -8.66977 132.34 373.733 GPRESSURE: 43602500 69.8931 354.345 -0.725721 261.456 555.502 239.24 -68.3651 180.995 218.661 PRESSAVG: 43602500 44.3083 7.05323 -24.1151 7.05323 -49.4523 27.8487 -24.1151 27.8487 3.63413 GPRESSAVG: 43602500 42.1636 7.92002 -20.3701 6.40335 -50.2693 27.1023 -26.8096 28.7822 3.99302 TIMING: 43602500 CPU: 9623.31, 0.00842408/step Wall: 9623.31, 0.00842408/step, 14.9703 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43602500 1846.9503 10433.5212 6833.8290 89.2967 -67719.9161 -633.6563 0.0000 0.0000 21788.1929 -27361.7824 307.9475 -49149.9753 -27194.1565 310.3760 271.8961 281.3520 311365.4819 -0.5033 -1.3709 PRESSURE: 43603000 545.123 296.545 64.8161 296.545 391.415 -119.921 64.8161 -119.921 350.098 GPRESSURE: 43603000 489.812 299.617 95.6304 195.031 373.515 -14.8481 -20.5612 -77.9915 441.472 PRESSAVG: 43603000 5.05006 26.1368 -64.7791 26.1368 -19.5997 6.49458 -64.7791 6.49458 19.8141 GPRESSAVG: 43603000 6.06165 26.574 -63.2915 25.5392 -21.3344 6.24811 -63.5906 5.29395 20.8742 TIMING: 43603000 CPU: 9627.53, 0.00843854/step Wall: 9627.53, 0.00843854/step, 14.9948 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43603000 1844.8365 10296.8964 6818.9240 83.0862 -67714.1937 -609.3051 0.0000 0.0000 21850.5958 -27429.1599 308.8295 -49279.7557 -27255.4257 310.2330 428.8787 434.9330 309992.6008 1.7548 1.8671 LDB: ============= START OF LOAD BALANCING ============== 9630.35 LDB: ============== END OF LOAD BALANCING =============== 9630.35 LDB: =============== DONE WITH MIGRATION ================ 9630.35 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9630.69 LDB: Largest compute 140 load 0.041173 is 13.6% of average load 0.302183 LDB: Average compute 0.010274 is 3.4% of average load 0.302183 LDB: TIME 9630.69 LOAD: AVG 0.302183 MAX 0.327673 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9630.69 LOAD: AVG 0.302183 MAX 0.327673 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9630.7 LOAD: AVG 0.302183 MAX 0.318805 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9630.7 LDB: =============== DONE WITH MIGRATION ================ 9630.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43603500 -340.684 -134.358 301.089 -134.358 -328.986 39.9949 301.089 39.9949 -647.333 GPRESSURE: 43603500 -280.956 -76.132 250.521 -271.949 -346.319 166.001 413.533 101.327 -554.385 PRESSAVG: 43603500 89.9684 -29.6835 27.9108 -29.6835 -49.4281 31.0153 27.9108 31.0153 -3.00458 GPRESSAVG: 43603500 89.7682 -29.5273 25.0814 -29.2085 -47.0856 31.2581 27.0206 32.1876 -2.93142 TIMING: 43603500 CPU: 9631.77, 0.00848037/step Wall: 9631.77, 0.00848037/step, 15.068 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43603500 1860.7448 10319.9247 6783.7940 89.6551 -67451.9402 -904.9429 0.0000 0.0000 22201.9163 -27100.8481 313.7950 -49302.7645 -26929.6555 309.9999 -439.0011 -393.8865 311258.4058 12.5119 13.2504 PRESSURE: 43604000 339.377 97.849 373.829 97.849 271.076 -228.528 373.829 -228.528 -217.603 GPRESSURE: 43604000 316.228 24.3217 380.84 66.6921 301.523 -139.292 282.757 -393.39 -144.23 PRESSAVG: 43604000 -21.3886 -31.4082 -23.9178 -31.4082 -12.4964 -1.70069 -23.9178 -1.70069 -37.0713 GPRESSAVG: 43604000 -22.825 -34.1766 -21.2767 -32.4963 -11.1228 -1.33314 -22.5658 -3.33562 -38.1484 TIMING: 43604000 CPU: 9635.97, 0.00839908/step Wall: 9635.97, 0.00839908/step, 14.9224 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43604000 1857.5462 10484.1878 6858.2735 82.0755 -67726.5964 -647.6506 0.0000 0.0000 22080.6068 -27011.5572 312.0804 -49092.1640 -26849.9113 312.0389 130.9500 157.8403 310354.7025 -23.6521 -24.0321 PRESSURE: 43604500 -248.326 -137.089 1.45585 -137.089 351.695 -99.7489 1.45585 -99.7489 537.139 GPRESSURE: 43604500 -174.661 -87.7724 -59.4549 -173.189 279.533 -58.633 -197.209 -53.7476 623.923 PRESSAVG: 43604500 45.5255 -5.53934 40.3882 -5.53934 -29.135 37.161 40.3882 37.161 -13.4333 GPRESSAVG: 43604500 43.363 -3.65967 40.992 -6.94252 -29.6165 36.3337 39.4276 38.0825 -12.7971 TIMING: 43604500 CPU: 9640.2, 0.00846825/step Wall: 9640.2, 0.00846825/step, 15.0441 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43604500 1877.8516 10403.0485 6889.6225 69.8590 -67597.6675 -648.1968 0.0000 0.0000 21964.5092 -27040.9734 310.4395 -49005.4826 -26863.5015 312.7116 213.5027 242.9315 309996.8095 0.9857 0.3165 LDB: ============= START OF LOAD BALANCING ============== 9643.87 LDB: ============== END OF LOAD BALANCING =============== 9643.87 LDB: =============== DONE WITH MIGRATION ================ 9643.88 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9644.22 LDB: Largest compute 1400 load 0.045633 is 15.2% of average load 0.300919 LDB: Average compute 0.010283 is 3.4% of average load 0.300919 LDB: TIME 9644.22 LOAD: AVG 0.300919 MAX 0.335466 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9644.22 LOAD: AVG 0.300919 MAX 0.335466 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9644.23 LOAD: AVG 0.300919 MAX 0.316671 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9644.23 LDB: =============== DONE WITH MIGRATION ================ 9644.23 Info: useSync: 1 useProxySync: 0 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 49.7598 -170.397 134.483 -170.397 -375.829 140.107 134.483 140.107 431.238 GPRESSURE: 43605000 6.50145 -155.41 91.6191 -63.6533 -259.365 51.604 68.0502 274.604 409.629 PRESSAVG: 43605000 66.0202 20.1501 -3.1943 20.1501 -68.7209 -32.4178 -3.1943 -32.4178 20.3087 GPRESSAVG: 43605000 65.5942 18.71 -0.983446 18.4704 -68.9461 -31.8297 -4.41681 -30.1959 20.2429 TIMING: 43605000 CPU: 9644.48, 0.00854796/step Wall: 9644.48, 0.00854796/step, 15.1845 hours remaining, 3850.585938 MB of memory 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 1933.2965 10294.5468 6853.3011 71.6207 -67598.5644 -842.5075 0.0000 0.0000 21908.0338 -27380.2730 309.6413 -49288.3068 -27210.8945 310.2414 35.0562 52.2552 309451.6673 5.8693 5.6303 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43605000 PRESSURE: 43605500 -101.363 -272.721 -138.572 -272.721 319.451 242.24 -138.572 242.24 733.78 GPRESSURE: 43605500 -17.7245 -3.70258 -102.505 -172.143 419.255 231.463 -29.0697 206.793 635.015 PRESSAVG: 43605500 13.7124 -68.548 16.9309 -68.548 -12.739 -42.236 16.9309 -42.236 -15.616 GPRESSAVG: 43605500 15.136 -69.037 16.3479 -70.2595 -13.0851 -43.5033 19.2639 -43.303 -14.8359 TIMING: 43605500 CPU: 9648.71, 0.00847274/step Wall: 9648.71, 0.00847274/step, 15.0497 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43605500 1961.4895 10454.5400 6810.7558 82.5587 -67901.4119 -511.3464 0.0000 0.0000 21945.8371 -27157.5772 310.1756 -49103.4143 -26988.0140 310.4243 317.2893 345.5154 311226.7713 -4.8808 -4.2617 PRESSURE: 43606000 450.119 15.7299 14.6594 15.7299 -116.254 -442.704 14.6594 -442.704 360.521 GPRESSURE: 43606000 432.906 162.69 81.8333 151.57 -178.984 -587.404 186.04 -363.355 457.486 PRESSAVG: 43606000 -17.6603 -22.8733 49.8653 -22.8733 -24.2412 -13.4159 49.8653 -13.4159 14.1611 GPRESSAVG: 43606000 -18.4768 -22.4319 50.8887 -23.8553 -24.8637 -13.3918 50.5897 -12.5347 15.1505 TIMING: 43606000 CPU: 9652.97, 0.00852173/step Wall: 9652.97, 0.00852173/step, 15.1355 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43606000 1884.3700 10378.1399 6758.2487 79.8018 -68052.5910 -572.0829 0.0000 0.0000 22087.1034 -27437.0100 312.1722 -49524.1135 -27267.7191 310.4853 231.4619 237.1360 309407.3076 -9.2468 -9.3967 LDB: ============= START OF LOAD BALANCING ============== 9657.49 LDB: ============== END OF LOAD BALANCING =============== 9657.49 LDB: =============== DONE WITH MIGRATION ================ 9657.49 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9657.83 LDB: Largest compute 1114 load 0.041081 is 13.6% of average load 0.301464 LDB: Average compute 0.010251 is 3.4% of average load 0.301464 LDB: TIME 9657.84 LOAD: AVG 0.301464 MAX 0.324084 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9657.84 LOAD: AVG 0.301464 MAX 0.324084 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9657.84 LOAD: AVG 0.301464 MAX 0.317725 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9657.84 LDB: =============== DONE WITH MIGRATION ================ 9657.84 Info: useSync: 1 useProxySync: 0 PRESSURE: 43606500 87.7037 64.9144 286.536 64.9144 -88.8027 -159.713 286.536 -159.713 -603.273 GPRESSURE: 43606500 50.7498 14.5797 329.681 44.4883 97.8226 -223.72 391.227 -95.2936 -679.274 PRESSAVG: 43606500 12.4819 -4.14278 69.6216 -4.14278 71.7612 37.8522 69.6216 37.8522 -11.7186 GPRESSAVG: 43606500 11.8752 -5.51873 68.1382 -3.70474 73.7459 38.2319 67.2591 34.7679 -12.1146 TIMING: 43606500 CPU: 9657.23, 0.00851027/step Wall: 9657.23, 0.00851027/step, 15.114 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43606500 1882.2194 10440.6678 6810.3327 76.7017 -67990.4772 -562.3402 0.0000 0.0000 21867.1590 -27475.7368 309.0636 -49342.8957 -27302.6224 309.9016 -201.4574 -176.9006 311152.6053 24.1748 24.5022 PRESSURE: 43607000 -428.314 71.4833 -93.5172 71.4833 -17.5173 -14.4604 -93.5172 -14.4604 -206.847 GPRESSURE: 43607000 -264.118 23.7577 -80.497 302.981 -161.213 -41.6786 -110.825 -174.94 -172.452 PRESSAVG: 43607000 80.0625 40.5596 -43.3968 40.5596 -71.9962 17.1805 -43.3968 17.1805 1.60509 GPRESSAVG: 43607000 80.6964 42.6001 -41.2864 40.0278 -74.4068 16.8386 -42.3058 18.4245 1.77003 TIMING: 43607000 CPU: 9661.46, 0.00845601/step Wall: 9661.46, 0.00845601/step, 15.0165 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43607000 1835.7971 10373.4503 6808.6839 78.8649 -67685.9593 -719.2950 0.0000 0.0000 21785.7007 -27522.7575 307.9123 -49308.4582 -27353.8527 310.0848 -217.5596 -199.2611 310699.1342 3.2238 2.6866 PRESSURE: 43607500 6.64565 -29.6048 189.845 -29.6048 -196.749 -28.8184 189.845 -28.8184 -410.881 GPRESSURE: 43607500 -35.2243 -45.0634 130.035 119.366 -238.289 -55.9437 267.985 53.7839 -251.991 PRESSAVG: 43607500 29.1391 77.07 1.18216 77.07 -31.5208 5.97642 1.18216 5.97642 -9.14023 GPRESSAVG: 43607500 28.1647 75.0189 1.08356 76.1835 -31.0142 5.20678 1.13551 5.22895 -8.49341 TIMING: 43607500 CPU: 9665.72, 0.00851949/step Wall: 9665.72, 0.00851949/step, 15.128 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43607500 1788.8776 10415.2808 6854.1231 76.4137 -67474.4156 -766.5335 0.0000 0.0000 21745.9575 -27360.2964 307.3506 -49106.2539 -27190.3637 308.9765 -200.3281 -175.1681 312006.5256 -3.8407 -3.7810 LDB: ============= START OF LOAD BALANCING ============== 9671.06 LDB: ============== END OF LOAD BALANCING =============== 9671.06 LDB: =============== DONE WITH MIGRATION ================ 9671.07 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9671.41 LDB: Largest compute 140 load 0.041212 is 13.7% of average load 0.300941 LDB: Average compute 0.010261 is 3.4% of average load 0.300941 LDB: TIME 9671.41 LOAD: AVG 0.300941 MAX 0.332063 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9671.41 LOAD: AVG 0.300941 MAX 0.332063 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9671.41 LOAD: AVG 0.300941 MAX 0.317369 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9671.42 LDB: =============== DONE WITH MIGRATION ================ 9671.42 Info: useSync: 1 useProxySync: 0 PRESSURE: 43608000 301.209 3.89142 -80.1714 3.89142 64.689 -10.3574 -80.1714 -10.3574 353.325 GPRESSURE: 43608000 266.717 -6.60424 26.8478 -50.13 208.07 -57.0206 -92.1234 27.2895 296.775 PRESSAVG: 43608000 14.8164 21.9653 -1.37762 21.9653 -38.8076 -26.7091 -1.37762 -26.7091 26.4109 GPRESSAVG: 43608000 15.0882 22.9223 0.339285 20.7633 -39.8228 -27.8262 -1.581 -26.9331 25.9814 TIMING: 43608000 CPU: 9669.95, 0.00847643/step Wall: 9669.95, 0.00847643/step, 15.0504 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43608000 1845.8160 10414.9006 6858.7323 77.7259 -67698.9909 -597.9286 0.0000 0.0000 21748.2664 -27351.4783 307.3832 -49099.7447 -27181.0039 308.7979 239.7409 257.1871 311035.7898 0.8066 0.4156 PRESSURE: 43608500 -1098.71 216.873 -503.95 216.873 23.7596 -42.7478 -503.95 -42.7478 -206.807 GPRESSURE: 43608500 -741.398 10.892 -599.348 286.464 2.00599 -221.822 -196.173 -151.164 -429.206 PRESSAVG: 43608500 23.123 -43.1203 58.8686 -43.1203 -19.5306 78.3591 58.8686 78.3591 -5.52076 GPRESSAVG: 43608500 22.1304 -44.4478 59.3218 -42.9534 -20.9508 77.4673 59.8314 77.6618 -6.75646 TIMING: 43608500 CPU: 9674.17, 0.00842913/step Wall: 9674.17, 0.00842913/step, 14.9652 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43608500 1866.9678 10365.5364 6825.9420 93.5802 -67492.7887 -892.0899 0.0000 0.0000 21939.8436 -27293.0088 310.0909 -49232.8523 -27118.1306 309.6309 -427.2517 -389.5327 310575.6820 -0.6428 -1.8589 PRESSURE: 43609000 116.843 -133.232 35.2011 -133.232 -544.089 155.175 35.2011 155.175 -58.5883 GPRESSURE: 43609000 71.8831 38.8598 6.48665 -36.8945 -337.997 106.996 32.1486 0.233279 -111.903 PRESSAVG: 43609000 31.2671 -47.6939 -24.732 -47.6939 -20.8512 41.2387 -24.732 41.2387 13.0022 GPRESSAVG: 43609000 31.2576 -46.7977 -23.2796 -47.408 -22.8412 41.5306 -25.1252 39.7505 13.4949 TIMING: 43609000 CPU: 9678.42, 0.0084986/step Wall: 9678.42, 0.0084986/step, 15.0874 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43609000 1870.6341 10406.7808 6826.9936 76.6187 -67909.4463 -570.0911 0.0000 0.0000 22003.6848 -27294.8252 310.9932 -49298.5100 -27128.2150 309.4565 -161.9446 -126.0059 310126.6720 7.8060 7.3038 PRESSURE: 43609500 -374.561 -222.97 68.4 -222.97 -657.376 31.8402 68.4 31.8402 -853.347 GPRESSURE: 43609500 -211.086 -170.519 279.251 -228.976 -535.696 -59.5536 60.265 -32.1447 -985.107 PRESSAVG: 43609500 12.8936 51.7554 -1.12759 51.7554 21.4696 45.0968 -1.12759 45.0968 -3.94073 GPRESSAVG: 43609500 12.3762 53.6446 -0.78065 51.7303 24.8013 47.0358 -3.04089 46.3011 -4.54788 TIMING: 43609500 CPU: 9682.65, 0.0084566/step Wall: 9682.65, 0.0084566/step, 15.0116 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43609500 1858.8939 10245.1297 6773.7017 81.7050 -67627.5171 -672.9332 0.0000 0.0000 21853.0086 -27488.0114 308.8636 -49341.0200 -27304.7362 309.3729 -628.4282 -577.2961 311128.0537 10.1408 10.8765 LDB: ============= START OF LOAD BALANCING ============== 9684.62 LDB: ============== END OF LOAD BALANCING =============== 9684.62 LDB: =============== DONE WITH MIGRATION ================ 9684.62 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9684.95 LDB: Largest compute 98 load 0.041887 is 14.0% of average load 0.299865 LDB: Average compute 0.010243 is 3.4% of average load 0.299865 LDB: TIME 9684.96 LOAD: AVG 0.299865 MAX 0.32923 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9684.96 LOAD: AVG 0.299865 MAX 0.32923 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9684.96 LOAD: AVG 0.299865 MAX 0.316175 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9684.96 LDB: =============== DONE WITH MIGRATION ================ 9684.97 Info: useSync: 1 useProxySync: 0 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 428.297 341.966 -118.949 341.966 -179.816 -88.3393 -118.949 -88.3393 248.738 GPRESSURE: 43610000 298.982 520.977 -185.245 139.839 -132.603 -243.021 6.20832 -58.7082 323.235 PRESSAVG: 43610000 -19.9779 36.668 20.803 36.668 42.1143 3.0072 20.803 3.0072 -16.8565 GPRESSAVG: 43610000 -20.3101 36.8902 20.9444 37.7947 41.8939 2.53126 21.7574 1.65413 -17.8183 TIMING: 43610000 CPU: 9686.9, 0.00849926/step Wall: 9686.9, 0.00849926/step, 15.0862 hours remaining, 3850.585938 MB of memory 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 1878.0485 10232.8675 6837.0584 77.0820 -68092.5346 -489.0529 0.0000 0.0000 21812.2452 -27744.2860 308.2875 -49556.5312 -27577.0249 308.0883 165.7396 163.2046 311099.3400 1.7600 1.2552 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43610000 PRESSURE: 43610500 -730.783 -354.866 164.011 -354.866 -939.374 -340.23 164.011 -340.23 482.638 GPRESSURE: 43610500 -668.439 -417.339 313.913 -146.275 -696.831 -183.997 176.596 -488.32 257.867 PRESSAVG: 43610500 25.2663 -35.1238 52.253 -35.1238 -18.6715 -23.6539 52.253 -23.6539 -14.1188 GPRESSAVG: 43610500 26.3255 -36.2191 51.538 -35.3925 -20.1062 -24.7876 54.2908 -21.8627 -14.611 TIMING: 43610500 CPU: 9691.16, 0.00851937/step Wall: 9691.16, 0.00851937/step, 15.1207 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43610500 1844.5056 10309.6186 6853.6050 86.8957 -67950.3269 -577.3389 0.0000 0.0000 22006.4570 -27426.5839 311.0324 -49433.0409 -27252.3794 308.3714 -395.8397 -369.1342 311465.5520 -2.5080 -2.7972 PRESSURE: 43611000 173.023 81.1578 347.251 81.1578 -64.5616 -138.504 347.251 -138.504 -524.608 GPRESSURE: 43611000 178.269 56.8123 321.823 83.285 55.188 -121.433 146.448 -82.661 -592.846 PRESSAVG: 43611000 38.0545 60.7697 8.02822 60.7697 -16.1886 1.35957 8.02822 1.35957 8.2091 GPRESSAVG: 43611000 37.6576 61.5303 8.81383 62.0148 -15.9766 -1.08276 9.31556 1.05449 8.17184 TIMING: 43611000 CPU: 9695.39, 0.00847262/step Wall: 9695.39, 0.00847263/step, 15.0366 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43611000 1865.5627 10251.2086 6804.7592 89.8924 -67914.7131 -559.6665 0.0000 0.0000 21821.7368 -27641.2199 308.4216 -49462.9567 -27466.1809 309.3675 -138.7156 -119.7963 311179.5370 10.0250 9.9510 LDB: ============= START OF LOAD BALANCING ============== 9698.2 LDB: ============== END OF LOAD BALANCING =============== 9698.2 LDB: =============== DONE WITH MIGRATION ================ 9698.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9698.54 LDB: Largest compute 140 load 0.042371 is 14.1% of average load 0.299660 LDB: Average compute 0.010234 is 3.4% of average load 0.299660 LDB: TIME 9698.54 LOAD: AVG 0.29966 MAX 0.324767 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9698.55 LOAD: AVG 0.29966 MAX 0.324767 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9698.55 LOAD: AVG 0.29966 MAX 0.316084 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9698.55 LDB: =============== DONE WITH MIGRATION ================ 9698.55 Info: useSync: 1 useProxySync: 0 PRESSURE: 43611500 -56.3528 -330.138 209.137 -330.138 -447.111 -314.746 209.137 -314.746 -330.391 GPRESSURE: 43611500 -109.733 -460.385 218.695 -55.5856 -451.644 -398.926 105.518 57.7666 -203.348 PRESSAVG: 43611500 -36.4435 -5.60944 64.8651 -5.60944 55.5472 36.8656 64.8651 36.8656 -16.6239 GPRESSAVG: 43611500 -38.2379 -7.8974 64.2934 -3.86061 56.7851 37.7857 64.7916 36.3268 -18.6952 TIMING: 43611500 CPU: 9699.62, 0.00846244/step Wall: 9699.62, 0.00846244/step, 15.0173 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43611500 1855.2251 10286.7093 6820.2209 88.0401 -67662.0565 -652.2163 0.0000 0.0000 21831.1854 -27432.8921 308.5552 -49264.0775 -27268.0652 307.6877 -277.9515 -254.9081 311644.9273 0.8266 -0.0493 PRESSURE: 43612000 -400.83 -380.838 -29.7314 -380.838 -516.676 152.438 -29.7314 152.438 -130.011 GPRESSURE: 43612000 -329.273 -87.045 -120.447 -318 -487.942 253.982 44.069 31.9166 -160.444 PRESSAVG: 43612000 35.0359 -50.6105 13.5028 -50.6105 16.2879 90.065 13.5028 90.065 -10.9557 GPRESSAVG: 43612000 34.8774 -49.4501 13.6084 -48.9371 16.5459 88.5181 12.9744 89.0649 -9.92416 TIMING: 43612000 CPU: 9703.88, 0.00850407/step Wall: 9703.88, 0.00850408/step, 15.09 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43612000 1918.4653 10326.2461 6802.4174 83.3670 -67524.6163 -738.6569 0.0000 0.0000 21978.1401 -27154.6374 310.6322 -49132.7776 -26987.2532 309.6685 -349.1720 -325.8861 310505.0764 13.4560 13.8331 PRESSURE: 43612500 -608.45 176.66 162.688 176.66 123.901 -194.333 162.688 -194.333 315.182 GPRESSURE: 43612500 -514.219 171.151 160.787 66.9463 79.6121 -184.226 133.879 -417.77 326.583 PRESSAVG: 43612500 -56.1667 -48.2622 35.7162 -48.2622 43.8052 11.7453 35.7162 11.7453 -0.261308 GPRESSAVG: 43612500 -53.6716 -50.6683 36.5686 -46.3511 43.1728 12.7952 35.7252 11.345 -2.53109 TIMING: 43612500 CPU: 9708.12, 0.00849668/step Wall: 9708.12, 0.00849668/step, 15.0757 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43612500 1832.4969 10389.2055 6839.4014 79.6144 -67891.4230 -452.0848 0.0000 0.0000 22006.7876 -27196.0021 311.0371 -49202.7896 -27023.9934 309.8225 -56.4553 -36.0079 311132.0182 -4.2076 -4.3433 LDB: ============= START OF LOAD BALANCING ============== 9711.79 LDB: ============== END OF LOAD BALANCING =============== 9711.79 LDB: =============== DONE WITH MIGRATION ================ 9711.79 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9712.13 LDB: Largest compute 2942 load 0.041511 is 13.8% of average load 0.300853 LDB: Average compute 0.010263 is 3.4% of average load 0.300853 LDB: TIME 9712.14 LOAD: AVG 0.300853 MAX 0.325907 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9712.14 LOAD: AVG 0.300853 MAX 0.325907 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9712.14 LOAD: AVG 0.300853 MAX 0.317251 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9712.14 LDB: =============== DONE WITH MIGRATION ================ 9712.15 Info: useSync: 1 useProxySync: 0 PRESSURE: 43613000 -372.131 60.0747 228.652 60.0747 -578.035 235.415 228.652 235.415 -560.89 GPRESSURE: 43613000 -159.293 131.885 335.276 88.2391 -670.599 315.118 64.0738 180.344 -652.367 PRESSAVG: 43613000 -23.6093 85.6815 19.1018 85.6815 -42.8692 -41.3206 19.1018 -41.3206 24.346 GPRESSAVG: 43613000 -27.1432 87.3028 21.0131 84.4322 -41.0704 -40.453 18.1452 -39.9615 24.3584 TIMING: 43613000 CPU: 9712.37, 0.00848958/step Wall: 9712.37, 0.00848959/step, 15.0619 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43613000 1860.8506 10333.2383 6776.4693 81.4343 -67835.3506 -700.8029 0.0000 0.0000 21998.8727 -27485.2882 310.9252 -49484.1608 -27313.7482 310.3650 -503.6852 -494.0862 311206.1069 -14.0441 -14.6184 PRESSURE: 43613500 52.2409 -163.842 -60.2978 -163.842 -611.178 141.211 -60.2978 141.211 458.494 GPRESSURE: 43613500 10.4121 -402.167 -106.684 -153.485 -541.723 72.716 342.391 199.898 458.284 PRESSAVG: 43613500 4.19799 58.6867 -15.1401 58.6867 24.8142 -79.8808 -15.1401 -79.8808 10.0526 GPRESSAVG: 43613500 4.36495 56.7902 -16.1177 60.3552 24.6198 -78.5102 -16.1597 -81.4402 10.4833 TIMING: 43613500 CPU: 9716.63, 0.00852385/step Wall: 9716.63, 0.00852385/step, 15.1215 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43613500 1804.0874 10386.4258 6750.3033 86.9949 -67652.2543 -809.5851 0.0000 0.0000 21650.7609 -27783.2673 306.0051 -49434.0281 -27605.3674 308.4245 -33.4811 -24.3423 311365.4810 13.0216 13.1560 PRESSURE: 43614000 214.68 255.294 357.76 255.294 64.9086 383.276 357.76 383.276 -517.256 GPRESSURE: 43614000 305.857 -20.4584 471.943 183.513 184.578 241.404 263.262 580.638 -556.957 PRESSAVG: 43614000 -10.5197 18.3384 -5.14379 18.3384 12.4316 -22.2058 -5.14379 -22.2058 -4.04498 GPRESSAVG: 43614000 -12.4115 19.7543 -4.69386 18.2939 13.2817 -23.2493 -3.57716 -21.1517 -4.52145 TIMING: 43614000 CPU: 9720.87, 0.00848685/step Wall: 9720.87, 0.00848685/step, 15.0547 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43614000 1864.8133 10172.1617 6753.4489 87.2678 -68082.2654 -462.0073 0.0000 0.0000 21943.2762 -27723.3049 310.1394 -49666.5811 -27546.8007 307.6757 -79.2224 -22.1739 310354.2722 -0.7110 -1.2171 LDB: ============= START OF LOAD BALANCING ============== 9725.41 LDB: ============== END OF LOAD BALANCING =============== 9725.41 LDB: =============== DONE WITH MIGRATION ================ 9725.41 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9725.75 LDB: Largest compute 155 load 0.042613 is 14.2% of average load 0.300897 LDB: Average compute 0.010308 is 3.4% of average load 0.300897 LDB: TIME 9725.76 LOAD: AVG 0.300897 MAX 0.329141 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9725.76 LOAD: AVG 0.300897 MAX 0.329141 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9725.76 LOAD: AVG 0.300897 MAX 0.317266 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9725.76 LDB: =============== DONE WITH MIGRATION ================ 9725.77 Info: useSync: 1 useProxySync: 0 PRESSURE: 43614500 73.2969 96.0937 -134.858 96.0937 97.2837 -186.188 -134.858 -186.188 -478.991 GPRESSURE: 43614500 183.446 153.425 -22.197 23.5481 147.694 -150.042 -125.33 -99.6564 -580.274 PRESSAVG: 43614500 3.58701 36.8708 47.0635 36.8708 32.1349 3.7883 47.0635 3.7883 9.11549 GPRESSAVG: 43614500 4.52997 37.7071 48.7694 38.991 30.8354 1.8405 44.5157 1.94186 9.50184 TIMING: 43614500 CPU: 9725.16, 0.00856549/step Wall: 9725.16, 0.00856549/step, 15.193 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43614500 1874.0362 10421.7498 6762.5793 71.9928 -67691.9452 -740.6096 0.0000 0.0000 21742.6751 -27559.5216 307.3042 -49302.1967 -27378.2850 308.4389 -102.8035 -83.0450 309161.0209 14.9458 14.9557 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 -477.293 333.625 -292.567 333.625 -328.44 -98.9094 -292.567 -98.9094 -506.914 GPRESSURE: 43615000 -283.03 338.68 -434.747 73.0973 -437.525 -157.017 -267.462 -89.7849 -451.149 PRESSAVG: 43615000 73.167 -34.8808 43.7902 -34.8808 -24.4806 35.1793 43.7902 35.1793 -8.8113 GPRESSAVG: 43615000 74.6607 -33.5179 44.2219 -36.2313 -24.1809 35.4868 45.643 34.6506 -8.61613 TIMING: 43615000 CPU: 9729.42, 0.00853528/step Wall: 9729.42, 0.00853528/step, 15.1383 hours remaining, 3850.585938 MB of memory 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 1933.3305 10353.1981 6831.8649 76.6571 -67953.2390 -506.2286 0.0000 0.0000 21855.4338 -27408.9833 308.8979 -49264.4172 -27236.8527 309.8651 -437.5494 -390.5678 310787.3944 13.2917 13.9546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43615000 PRESSURE: 43615500 18.8526 239.097 -118.363 239.097 144.381 -260.656 -118.363 -260.656 70.5431 GPRESSURE: 43615500 225.732 97.1071 -106.657 101.006 60.8959 -128.484 -177.45 -100.403 64.2095 PRESSAVG: 43615500 -20.8777 -49.1384 -1.9404 -49.1384 -1.69371 26.1691 -1.9404 26.1691 -3.9149 GPRESSAVG: 43615500 -22.5075 -49.4978 -2.58782 -50.8347 0.0730876 26.4115 -2.1267 27.1282 -3.44071 TIMING: 43615500 CPU: 9733.68, 0.00850635/step Wall: 9733.68, 0.00850635/step, 15.0858 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43615500 1836.2890 10323.5774 6871.9401 83.0281 -67711.8199 -577.4239 0.0000 0.0000 21882.5088 -27291.9005 309.2805 -49174.4092 -27117.0926 309.8404 77.9257 116.9459 311119.6918 -8.8288 -8.6250 LDB: ============= START OF LOAD BALANCING ============== 9739.05 LDB: ============== END OF LOAD BALANCING =============== 9739.05 LDB: =============== DONE WITH MIGRATION ================ 9739.05 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9739.39 LDB: Largest compute 3033 load 0.042579 is 14.2% of average load 0.299865 LDB: Average compute 0.010237 is 3.4% of average load 0.299865 LDB: TIME 9739.39 LOAD: AVG 0.299865 MAX 0.327395 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9739.39 LOAD: AVG 0.299865 MAX 0.327395 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9739.4 LOAD: AVG 0.299865 MAX 0.3162 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9739.4 LDB: =============== DONE WITH MIGRATION ================ 9739.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43616000 -413.461 104.522 -612.084 104.522 -106.316 19.8047 -612.084 19.8047 -547.018 GPRESSURE: 43616000 -445.526 51.8166 -671.903 64.9634 -10.475 32.9731 -563.199 131.109 -575.083 PRESSAVG: 43616000 14.234 -52.9613 17.0778 -52.9613 -12.687 32.8199 17.0778 32.8199 18.3025 GPRESSAVG: 43616000 13.9579 -49.1024 15.7626 -55.5164 -11.2262 31.1047 19.9859 32.7426 17.7621 TIMING: 43616000 CPU: 9737.94, 0.00852632/step Wall: 9737.94, 0.00852632/step, 15.12 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43616000 1875.6122 10351.1481 6851.0491 90.3070 -67591.6314 -739.0265 0.0000 0.0000 21977.0338 -27185.5077 310.6165 -49162.5415 -27013.7910 310.4744 -355.5985 -343.6946 311778.4788 6.6165 6.8313 PRESSURE: 43616500 510.763 235.905 54.5619 235.905 -4.60212 268.656 54.5619 268.656 92.3606 GPRESSURE: 43616500 613.18 174.516 40.1006 273.7 -5.28022 116.26 28.8607 347.02 63.6066 PRESSAVG: 43616500 34.2991 34.2367 18.4453 34.2367 -9.96124 2.13007 18.4453 2.13007 2.38814 GPRESSAVG: 43616500 33.8459 32.9887 20.1541 34.866 -10.9421 2.71964 20.2459 2.87652 4.01778 TIMING: 43616500 CPU: 9742.19, 0.00849329/step Wall: 9742.19, 0.00849329/step, 15.0602 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43616500 1858.1554 10333.5991 6807.0213 89.5001 -67748.3947 -535.6551 0.0000 0.0000 21933.8001 -27261.9737 310.0055 -49195.7738 -27083.0243 310.1005 199.5071 223.8353 311701.1908 8.9087 8.9739 PRESSURE: 43617000 -107.248 271.026 51.0621 271.026 522.864 -24.4661 51.0621 -24.4661 -377.065 GPRESSURE: 43617000 -2.60193 65.1371 48.3105 176.103 554.298 -60.8175 -2.34586 -45.9019 -409.615 PRESSAVG: 43617000 44.0513 -44.3981 12.7036 -44.3981 -37.2178 41.3767 12.7036 41.3767 8.94251 GPRESSAVG: 43617000 42.7869 -45.1705 12.4429 -44.5998 -37.5128 41.9423 10.9437 42.4539 9.62259 TIMING: 43617000 CPU: 9746.44, 0.00850977/step Wall: 9746.44, 0.00850977/step, 15.0883 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43617000 1878.8444 10312.9495 6748.0587 88.7586 -67893.4751 -540.8830 0.0000 0.0000 22120.3417 -27285.4051 312.6420 -49405.7469 -27111.2389 310.4941 12.8503 47.3603 310945.6234 5.2587 4.9656 PRESSURE: 43617500 -356.067 81.9801 0.563709 81.9801 -240.256 99.0697 0.563709 99.0697 -44.4203 GPRESSURE: 43617500 -251.845 160.607 -17.714 41.9645 -175.657 82.8938 -46.3196 -151.363 -175.552 PRESSAVG: 43617500 72.9576 26.9816 0.600624 26.9816 -73.633 71.0151 0.600624 71.0151 18.6284 GPRESSAVG: 43617500 72.4834 26.704 1.05562 29.7462 -73.0593 70.048 0.163556 70.319 18.6594 TIMING: 43617500 CPU: 9750.71, 0.00854198/step Wall: 9750.71, 0.00854198/step, 15.1442 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43617500 1858.9536 10294.8745 6781.5645 80.2984 -67681.0693 -648.1671 0.0000 0.0000 21869.8447 -27443.7007 309.1016 -49313.5454 -27268.6257 309.4959 -213.5811 -201.0182 310938.4645 5.9843 6.0278 LDB: ============= START OF LOAD BALANCING ============== 9752.69 LDB: ============== END OF LOAD BALANCING =============== 9752.69 LDB: =============== DONE WITH MIGRATION ================ 9752.69 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9753.03 LDB: Largest compute 98 load 0.042175 is 14.1% of average load 0.299291 LDB: Average compute 0.010204 is 3.4% of average load 0.299291 LDB: TIME 9753.03 LOAD: AVG 0.299291 MAX 0.327158 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9753.04 LOAD: AVG 0.299291 MAX 0.327158 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9753.04 LOAD: AVG 0.299291 MAX 0.315144 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9753.04 LDB: =============== DONE WITH MIGRATION ================ 9753.04 Info: useSync: 1 useProxySync: 0 PRESSURE: 43618000 -426.645 -11.89 -212.262 -11.89 -376.053 170.926 -212.262 170.926 5.78049 GPRESSURE: 43618000 -392.186 -47.5621 -218.386 -136.445 -339.224 196.057 119.531 127.336 -40.0643 PRESSAVG: 43618000 -4.46439 -3.55337 -14.8558 -3.55337 39.2406 49.9478 -14.8558 49.9478 -1.96641 GPRESSAVG: 43618000 -5.39926 -3.89752 -16.7166 -4.82369 36.7152 48.983 -15.4015 50.5915 -0.745765 TIMING: 43618000 CPU: 9754.98, 0.00853872/step Wall: 9754.98, 0.00853872/step, 15.1373 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43618000 1829.2729 10430.5797 6773.3651 96.4297 -67747.4396 -726.7038 0.0000 0.0000 21881.7979 -27462.6981 309.2705 -49344.4960 -27289.1766 309.2373 -265.6394 -257.1583 312091.6101 10.9366 10.1901 PRESSURE: 43618500 -200.614 -67.39 50.5148 -67.39 292.462 -332.817 50.5148 -332.817 231.543 GPRESSURE: 43618500 -334.455 -132.128 94.0453 -181.939 332.025 -287.473 10.357 -271.807 414.498 PRESSAVG: 43618500 -1.26763 44.5253 20.8149 44.5253 16.2069 -9.64809 20.8149 -9.64809 -5.47299 GPRESSAVG: 43618500 -1.95595 44.0026 20.0945 44.1963 14.6852 -10.7485 21.909 -8.46875 -5.10098 TIMING: 43618500 CPU: 9759.22, 0.00847015/step Wall: 9759.22, 0.00847015/step, 15.0145 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43618500 1890.1317 10332.6015 6766.8579 81.6222 -67979.9117 -426.3295 0.0000 0.0000 21889.6416 -27445.3863 309.3814 -49335.0279 -27276.9378 309.3314 107.7969 137.3562 311436.0408 3.1554 2.5428 PRESSURE: 43619000 182.429 332.436 -247.381 332.436 -332.529 275.154 -247.381 275.154 590.756 GPRESSURE: 43619000 312.687 485.199 -167.102 423.999 -331.897 239.126 -226.421 229.205 573.213 PRESSAVG: 43619000 -63.8316 53.773 -11.9874 53.773 53.5579 25.6208 -11.9874 25.6208 -5.54988 GPRESSAVG: 43619000 -62.548 54.4595 -13.7511 53.4058 53.3857 25.1192 -12.8916 24.9901 -6.53289 TIMING: 43619000 CPU: 9763.46, 0.00849122/step Wall: 9763.46, 0.00849122/step, 15.0507 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43619000 1882.1217 10402.5432 6777.2568 84.5479 -67645.6775 -572.9984 0.0000 0.0000 21847.6269 -27224.5793 308.7875 -49072.2063 -27059.9489 310.0089 146.8854 184.6676 311177.8348 -5.2745 -5.2317 LDB: ============= START OF LOAD BALANCING ============== 9766.28 LDB: ============== END OF LOAD BALANCING =============== 9766.28 LDB: =============== DONE WITH MIGRATION ================ 9766.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9766.62 LDB: Largest compute 1480 load 0.039815 is 13.2% of average load 0.300956 LDB: Average compute 0.010236 is 3.4% of average load 0.300956 LDB: TIME 9766.62 LOAD: AVG 0.300956 MAX 0.3263 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9766.62 LOAD: AVG 0.300956 MAX 0.3263 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9766.63 LOAD: AVG 0.300956 MAX 0.317176 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9766.63 LDB: =============== DONE WITH MIGRATION ================ 9766.63 Info: useSync: 1 useProxySync: 0 PRESSURE: 43619500 -512.862 -451.222 -166.922 -451.222 294.074 -79.8224 -166.922 -79.8224 -904.571 GPRESSURE: 43619500 -475.222 -449.602 -301.114 -342.672 141.399 -176.293 -215.299 -145.26 -741.889 PRESSAVG: 43619500 98.8253 41.9812 18.5149 41.9812 -80.1676 -72.2761 18.5149 -72.2761 7.18007 GPRESSAVG: 43619500 99.9528 40.2801 20.0954 42.6185 -79.9254 -70.754 19.8461 -68.9907 8.17874 TIMING: 43619500 CPU: 9767.7, 0.00846468/step Wall: 9767.7, 0.00846467/step, 15.0025 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43619500 1885.3213 10435.9308 6814.1457 80.8230 -67584.6049 -697.7377 0.0000 0.0000 21818.7363 -27247.3856 308.3792 -49066.1219 -27077.5528 309.5846 -374.4529 -358.5707 311528.8494 8.6126 9.4021 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 -371.329 -546.231 -427.76 -546.231 55.6091 141.398 -427.76 141.398 -580.351 GPRESSURE: 43620000 -318.088 -390.054 -339.534 -451.204 13.4524 213.315 -408.877 178.596 -577.613 PRESSAVG: 43620000 16.317 27.0198 60.2346 27.0198 40.875 -42.9642 60.2346 -42.9642 1.15174 GPRESSAVG: 43620000 19.304 30.9026 60.2027 26.0884 38.8551 -42.3409 56.6334 -44.8849 1.09154 TIMING: 43620000 CPU: 9771.93, 0.00846263/step Wall: 9771.93, 0.00846263/step, 14.9977 hours remaining, 3850.585938 MB of memory 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 1892.5508 10433.9751 6780.4983 84.0896 -67796.2906 -464.9401 0.0000 0.0000 21898.1898 -27171.9272 309.5022 -49070.1170 -27008.1884 310.5691 -298.6903 -294.0826 312078.7374 19.4479 19.7502 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43620000 PRESSURE: 43620500 106.513 310.647 -169.777 310.647 482.452 3.27418 -169.777 3.27418 473.932 GPRESSURE: 43620500 209.862 318.595 -183.432 251.233 423.645 -20.7353 -19.5012 19.4919 499.698 PRESSAVG: 43620500 -22.504 8.53838 -37.4877 8.53838 24.6386 -34.4576 -37.4877 -34.4576 -18.0567 GPRESSAVG: 43620500 -23.029 7.7264 -36.4624 9.09261 23.5815 -37.0389 -34.4219 -36.7961 -17.4524 TIMING: 43620500 CPU: 9776.2, 0.00853955/step Wall: 9776.2, 0.00853955/step, 15.1328 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43620500 1807.3673 10324.0937 6770.9678 70.4982 -68031.5183 -382.7074 0.0000 0.0000 21901.8786 -27539.4200 309.5543 -49441.2987 -27382.2856 310.0382 354.2992 377.7353 310670.2230 -5.3074 -5.6333 LDB: ============= START OF LOAD BALANCING ============== 9779.86 LDB: ============== END OF LOAD BALANCING =============== 9779.86 LDB: =============== DONE WITH MIGRATION ================ 9779.86 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9780.2 LDB: Largest compute 1480 load 0.042431 is 14.1% of average load 0.301464 LDB: Average compute 0.010283 is 3.4% of average load 0.301464 LDB: TIME 9780.2 LOAD: AVG 0.301464 MAX 0.328817 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9780.21 LOAD: AVG 0.301464 MAX 0.328817 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9780.21 LOAD: AVG 0.301464 MAX 0.317966 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9780.21 LDB: =============== DONE WITH MIGRATION ================ 9780.21 Info: useSync: 1 useProxySync: 0 PRESSURE: 43621000 -408.622 291.923 -237.701 291.923 -571.832 -91.3527 -237.701 -91.3527 -355.099 GPRESSURE: 43621000 -133.275 359.277 -142.229 255.936 -587.883 -9.83989 -236.375 -15.4909 -558.153 PRESSAVG: 43621000 21.4882 18.1364 -10.0371 18.1364 -14.4433 -45.1178 -10.0371 -45.1178 -14.9262 GPRESSAVG: 43621000 23.3395 14.6236 -11.3115 18.1892 -15.0797 -43.0774 -8.18922 -44.5422 -14.4558 TIMING: 43621000 CPU: 9780.44, 0.00848076/step Wall: 9780.44, 0.00848076/step, 15.0274 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43621000 1858.3110 10356.8601 6754.9836 86.2388 -67762.5962 -703.7163 0.0000 0.0000 21950.0644 -27459.8546 310.2354 -49409.9190 -27286.5407 308.8657 -445.1840 -426.4368 311264.9865 -2.6271 -2.0653 PRESSURE: 43621500 26.3692 -210.574 -57.3966 -210.574 180.149 -483.913 -57.3966 -483.913 202.106 GPRESSURE: 43621500 -186.602 -208.357 -78.6833 -115.193 294.324 -320.451 24.4427 -417.917 269.637 PRESSAVG: 43621500 -42.2461 6.59762 21.2066 6.59762 66.2911 -6.69773 21.2066 -6.69773 4.67967 GPRESSAVG: 43621500 -43.3336 6.42479 23.3958 7.52567 68.9273 -6.81391 20.3272 -7.94093 5.34493 TIMING: 43621500 CPU: 9784.73, 0.00858944/step Wall: 9784.73, 0.00858944/step, 15.2188 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43621500 1833.4845 10374.0900 6807.9263 85.4388 -67563.1743 -734.9453 0.0000 0.0000 22021.2412 -27175.9389 311.2414 -49197.1801 -27000.6279 310.8158 136.2082 125.7861 311430.9438 9.5749 10.3129 PRESSURE: 43622000 -355.818 -160.962 -401.971 -160.962 -352.157 204.262 -401.971 204.262 382.716 GPRESSURE: 43622000 -251.037 -7.03703 -422.951 -256.585 -318.957 156.311 -522.38 63.3375 301.157 PRESSAVG: 43622000 21.8629 -15.8812 42.3274 -15.8812 -34.8229 39.8001 42.3274 39.8001 17.9864 GPRESSAVG: 43622000 21.7517 -15.0976 42.1829 -17.0295 -35.4461 38.7181 43.294 39.5736 17.8355 TIMING: 43622000 CPU: 9789.03, 0.00859425/step Wall: 9789.03, 0.00859425/step, 15.2261 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43622000 1906.2865 10313.6811 6818.7599 76.5013 -67718.1583 -654.0485 0.0000 0.0000 22020.7567 -27236.2213 311.2345 -49256.9780 -27070.2464 311.4522 -108.4196 -89.6124 311018.9349 1.6755 1.3804 LDB: ============= START OF LOAD BALANCING ============== 9793.58 LDB: ============== END OF LOAD BALANCING =============== 9793.58 LDB: =============== DONE WITH MIGRATION ================ 9793.58 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9793.93 LDB: Largest compute 1282 load 0.040033 is 13.3% of average load 0.300113 LDB: Average compute 0.010241 is 3.4% of average load 0.300113 LDB: TIME 9793.93 LOAD: AVG 0.300113 MAX 0.331366 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9793.93 LOAD: AVG 0.300113 MAX 0.331366 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9793.93 LOAD: AVG 0.300113 MAX 0.316462 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9793.94 LDB: =============== DONE WITH MIGRATION ================ 9793.94 Info: useSync: 1 useProxySync: 0 PRESSURE: 43622500 -64.9141 -71.0793 -17.7562 -71.0793 -281.247 -206.142 -17.7562 -206.142 -142.202 GPRESSURE: 43622500 41.6545 123.376 -204.298 -85.8381 -400.967 -99.0997 -11.7243 -71.926 -78.2428 PRESSAVG: 43622500 79.1268 12.4108 58.8071 12.4108 -3.49285 -31.6745 58.8071 -31.6745 -26.1236 GPRESSAVG: 43622500 78.0719 11.819 59.0172 11.3238 -5.0088 -33.3399 59.6188 -31.6569 -27.9473 TIMING: 43622500 CPU: 9793.32, 0.00859029/step Wall: 9793.32, 0.00859029/step, 15.2179 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43622500 1897.1158 10292.5645 6827.5805 78.6678 -67636.3326 -810.7172 0.0000 0.0000 22144.3135 -27206.8077 312.9808 -49351.1212 -27038.0520 310.7684 -162.7875 -145.8519 311246.7646 16.5034 15.0386 PRESSURE: 43623000 -298.767 27.6887 -169.216 27.6887 446.552 140.203 -169.216 140.203 -356.078 GPRESSURE: 43623000 -308.54 157.679 -199.812 -66.9304 569.882 22.1167 -71.1975 179.046 -395.135 PRESSAVG: 43623000 -31.8741 49.8571 -3.38378 49.8571 -12.8325 -20.9014 -3.38378 -20.9014 -10.5497 GPRESSAVG: 43623000 -32.7231 49.7706 -1.69349 51.5408 -12.3255 -21.9548 -2.0411 -18.1917 -9.44527 TIMING: 43623000 CPU: 9797.56, 0.00847393/step Wall: 9797.56, 0.00847393/step, 15.0106 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43623000 1879.9783 10393.7159 6822.3779 84.5775 -67595.0095 -747.4569 0.0000 0.0000 21927.8236 -27233.9932 309.9210 -49161.8168 -27070.4300 311.3140 -69.4311 -44.5978 311684.3110 -18.4188 -18.1646 PRESSURE: 43623500 548.519 -49.6639 79.435 -49.6639 -429.792 -49.0428 79.435 -49.0428 -504.711 GPRESSURE: 43623500 409.502 -76.0202 104.808 102.811 -298.995 57.1147 -30.5373 -136.626 -490.4 PRESSAVG: 43623500 55.0135 -25.8942 -22.9696 -25.8942 -1.38843 2.66623 -22.9696 2.66623 -4.55126 GPRESSAVG: 43623500 55.2986 -25.9575 -21.7611 -24.3461 0.914738 -0.341831 -22.7073 2.48978 -3.61452 TIMING: 43623500 CPU: 9801.78, 0.00844414/step Wall: 9801.78, 0.00844414/step, 14.9567 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43623500 1905.5903 10409.3629 6839.0105 80.9433 -67708.8840 -741.8408 0.0000 0.0000 21859.6291 -27356.1886 308.9572 -49215.8177 -27183.8400 310.4072 -128.6613 -126.6311 311213.5360 16.3579 17.5329 LDB: ============= START OF LOAD BALANCING ============== 9807.14 LDB: ============== END OF LOAD BALANCING =============== 9807.14 LDB: =============== DONE WITH MIGRATION ================ 9807.14 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9807.48 LDB: Largest compute 1480 load 0.041154 is 13.7% of average load 0.300663 LDB: Average compute 0.010256 is 3.4% of average load 0.300663 LDB: TIME 9807.48 LOAD: AVG 0.300663 MAX 0.327475 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9807.48 LOAD: AVG 0.300663 MAX 0.327475 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9807.48 LOAD: AVG 0.300663 MAX 0.317191 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9807.49 LDB: =============== DONE WITH MIGRATION ================ 9807.49 Info: useSync: 1 useProxySync: 0 PRESSURE: 43624000 -229.45 180.051 159.017 180.051 -87.6252 -154.995 159.017 -154.995 -700.107 GPRESSURE: 43624000 -284.202 166.901 351.169 109.535 -54.5302 -50.4136 71.6727 -149.461 -652.933 PRESSAVG: 43624000 -35.2835 -8.28257 -47.6738 -8.28257 55.228 -26.3565 -47.6738 -26.3565 -17.993 GPRESSAVG: 43624000 -36.2956 -7.8272 -48.3174 -8.69651 55.6204 -24.6891 -47.3212 -28.2662 -17.9615 TIMING: 43624000 CPU: 9806.03, 0.00849496/step Wall: 9806.03, 0.00849497/step, 15.0455 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43624000 1905.4067 10449.5424 6842.7172 77.3555 -67908.0678 -614.8648 0.0000 0.0000 21893.1444 -27354.7663 309.4309 -49247.9108 -27176.1460 309.8753 -339.0606 -330.5550 311298.7595 0.6505 0.4544 PRESSURE: 43624500 284.894 133.87 214.781 133.87 265.847 -89.3265 214.781 -89.3265 82.8164 GPRESSURE: 43624500 301.553 228.66 163.597 110.496 299.506 135.483 351.072 -177.581 78.5685 PRESSAVG: 43624500 22.516 24.7461 -9.97311 24.7461 -33.4493 -18.3126 -9.97311 -18.3126 -3.28109 GPRESSAVG: 43624500 21.9813 24.728 -11.3322 23.787 -33.533 -17.717 -8.32378 -18.1806 -3.128 TIMING: 43624500 CPU: 9810.26, 0.00845914/step Wall: 9810.26, 0.00845914/step, 14.9809 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43624500 1906.0502 10448.5577 6903.6166 83.1654 -67701.4725 -561.9544 0.0000 0.0000 21756.1618 -27165.8752 307.4948 -48922.0370 -26999.9217 310.5449 211.1858 226.5426 311890.9516 -4.7381 -4.8933 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 93.3459 -174.163 -3.49597 -174.163 -444.443 457.848 -3.49597 457.848 -59.9446 GPRESSURE: 43625000 189.308 -3.66285 -79.5571 -13.6696 -468.197 483.269 53.5754 456.24 -92.5945 PRESSAVG: 43625000 89.3974 -1.72959 34.6878 -1.72959 -66.7457 -20.7709 34.6878 -20.7709 28.7597 GPRESSAVG: 43625000 88.3984 0.06621 34.6238 0.811156 -66.4212 -20.8071 34.4191 -19.9358 26.75 TIMING: 43625000 CPU: 9814.49, 0.00845218/step Wall: 9814.49, 0.00845218/step, 14.9674 hours remaining, 3850.585938 MB of memory 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 1889.4332 10390.5511 6869.2772 78.6436 -67698.1960 -453.4262 0.0000 0.0000 21837.0543 -27086.6628 308.6381 -48923.7171 -26916.2779 309.8964 -137.0140 -123.8280 311797.3323 17.1371 16.2424 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43625000 PRESSURE: 43625500 320.053 -458.09 -299.282 -458.09 -179.938 -112.181 -299.282 -112.181 -303.511 GPRESSURE: 43625500 171.889 -457.325 -290.855 -314.092 -3.86495 -1.08103 -256.533 -216.822 -251.858 PRESSAVG: 43625500 -42.399 54.1459 35.9535 54.1459 -70.5075 -27.5198 35.9535 -27.5198 -33.8544 GPRESSAVG: 43625500 -42.2473 52.5924 34.3474 54.9915 -69.0665 -27.9005 34.2085 -28.2212 -33.3133 TIMING: 43625500 CPU: 9818.72, 0.00846274/step Wall: 9818.72, 0.00846274/step, 14.9849 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43625500 1872.9073 10393.4006 6822.6049 79.1963 -67771.0703 -553.7741 0.0000 0.0000 21842.6770 -27314.0583 308.7176 -49156.7353 -27160.9510 310.4196 -54.4655 -27.9445 311057.8243 -48.9203 -48.2090 LDB: ============= START OF LOAD BALANCING ============== 9820.69 LDB: ============== END OF LOAD BALANCING =============== 9820.69 LDB: =============== DONE WITH MIGRATION ================ 9820.69 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9821.03 LDB: Largest compute 3258 load 0.042138 is 14.0% of average load 0.300382 LDB: Average compute 0.010240 is 3.4% of average load 0.300382 LDB: TIME 9821.03 LOAD: AVG 0.300382 MAX 0.329548 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9821.03 LOAD: AVG 0.300382 MAX 0.329548 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9821.03 LOAD: AVG 0.300382 MAX 0.316891 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9821.04 LDB: =============== DONE WITH MIGRATION ================ 9821.04 Info: useSync: 1 useProxySync: 0 PRESSURE: 43626000 -239.714 140.396 -104.812 140.396 -223.616 -645.318 -104.812 -645.318 -41.2674 GPRESSURE: 43626000 -262.617 13.8802 -64.1787 196.11 -133.748 -440.501 8.60123 -493.401 -91.7766 PRESSAVG: 43626000 -3.97079 -6.43849 2.92957 -6.43849 41.5811 6.16274 2.92957 6.16274 30.7068 GPRESSAVG: 43626000 -5.04387 -6.12954 3.73869 -5.48761 41.6852 7.52755 3.83333 5.23456 32.7823 TIMING: 43626000 CPU: 9822.95, 0.00846076/step Wall: 9822.95, 0.00846076/step, 14.9802 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43626000 1906.0646 10221.1325 6857.5726 95.0722 -67768.5098 -743.9118 0.0000 0.0000 21897.3587 -27535.2210 309.4904 -49432.5797 -27358.5706 309.1377 -168.1992 -162.7139 310764.6498 22.7724 23.1412 PRESSURE: 43626500 -93.8512 249.492 523.753 249.492 -153.338 -154.429 523.753 -154.429 -267.053 GPRESSURE: 43626500 -78.4052 52.4092 611.252 55.9684 -163.368 -173.642 595.405 -18.2971 -127.744 PRESSAVG: 43626500 -6.29683 31.3134 -31.1606 31.3134 -5.90163 -26.4408 -31.1606 -26.4408 -6.57723 GPRESSAVG: 43626500 -4.60312 31.8022 -30.4243 30.3128 -5.15118 -26.819 -27.4756 -25.6967 -6.97847 TIMING: 43626500 CPU: 9827.18, 0.00847145/step Wall: 9827.18, 0.00847145/step, 14.998 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43626500 1877.3047 10269.8627 6817.6295 74.9868 -67547.8666 -658.8119 0.0000 0.0000 21796.3792 -27370.5157 308.0632 -49166.8949 -27206.8099 308.5320 -171.4138 -123.1726 312273.2523 -6.2586 -5.5776 PRESSURE: 43627000 -279.32 -219.531 114.557 -219.531 -295.059 31.0041 114.557 31.0041 52.743 GPRESSURE: 43627000 -90.7605 -203.847 233.862 -245.099 -240.195 61.2752 -48.0048 66.6025 -121.384 PRESSAVG: 43627000 35.1152 -5.41287 29.9907 -5.41287 -3.5065 26.8776 29.9907 26.8776 4.68391 GPRESSAVG: 43627000 36.1671 -4.50684 29.6117 -4.68307 -2.71829 27.354 28.6089 25.0336 3.97251 TIMING: 43627000 CPU: 9831.43, 0.00848405/step Wall: 9831.43, 0.00848405/step, 15.0191 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43627000 1873.7983 10350.3699 6885.6884 94.0465 -67667.2701 -626.1113 0.0000 0.0000 21923.1539 -27166.3244 309.8550 -49089.4784 -26994.6411 309.8852 -173.8787 -150.7798 311928.0578 12.0975 12.4738 LDB: ============= START OF LOAD BALANCING ============== 9834.24 LDB: ============== END OF LOAD BALANCING =============== 9834.24 LDB: =============== DONE WITH MIGRATION ================ 9834.24 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9834.58 LDB: Largest compute 128 load 0.042902 is 14.3% of average load 0.299882 LDB: Average compute 0.010207 is 3.4% of average load 0.299882 LDB: TIME 9834.59 LOAD: AVG 0.299882 MAX 0.326515 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9834.59 LOAD: AVG 0.299882 MAX 0.326515 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9834.59 LOAD: AVG 0.299882 MAX 0.316169 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9834.59 LDB: =============== DONE WITH MIGRATION ================ 9834.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43627500 102.848 -156.548 -197.315 -156.548 -20.9483 236.656 -197.315 236.656 -154.155 GPRESSURE: 43627500 -26.9625 -134.203 -68.8841 -100.446 19.1138 257.204 -79.7418 201.428 29.0927 PRESSAVG: 43627500 27.5389 -45.7687 20.3686 -45.7687 -58.4444 64.0067 20.3686 64.0067 -1.75223 GPRESSAVG: 43627500 26.8875 -45.5649 21.3011 -48.0457 -58.0441 65.5181 24.1847 63.5225 -0.490252 TIMING: 43627500 CPU: 9835.67, 0.00849851/step Wall: 9835.67, 0.00849851/step, 15.0435 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43627500 1847.7614 10349.1079 6863.0553 83.2954 -67702.5809 -574.9175 0.0000 0.0000 21887.9487 -27246.3296 309.3574 -49134.2783 -27067.1586 310.5488 -24.0851 7.0813 311356.9846 -10.8859 -10.5490 PRESSURE: 43628000 -330.727 -456.813 -229.19 -456.813 -202.615 36.0096 -229.19 36.0096 -352.881 GPRESSURE: 43628000 -312.404 -282.889 -362.479 -257.086 -70.8319 -237.992 87.3872 212.167 -460.427 PRESSAVG: 43628000 22.5129 -23.0479 -71.6849 -23.0479 -38.4137 -26.2916 -71.6849 -26.2916 12.6252 GPRESSAVG: 43628000 22.9248 -25.3629 -71.4478 -23.5916 -36.7026 -25.8005 -70.7623 -26.8185 12.2502 TIMING: 43628000 CPU: 9839.93, 0.00850178/step Wall: 9839.93, 0.00850178/step, 15.0482 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43628000 1889.9192 10241.4715 6807.4426 81.2563 -67989.7201 -460.5305 0.0000 0.0000 22003.2070 -27426.9540 310.9865 -49430.1611 -27253.2739 309.3078 -295.4079 -281.2210 310871.1418 -1.0919 -0.5092 PRESSURE: 43628500 -248.719 96.8699 -80.6597 96.8699 -293.838 92.7659 -80.6597 92.7659 -257.245 GPRESSURE: 43628500 -110.741 165.113 -109.516 168.088 -295.771 198.095 -37.7536 55.5587 -349.694 PRESSAVG: 43628500 34.8163 -39.9116 -23.0751 -39.9116 -26.1614 -98.6706 -23.0751 -98.6706 -8.51024 GPRESSAVG: 43628500 37.1554 -37.421 -21.1546 -39.7662 -27.5676 -98.7756 -25.3986 -100.38 -7.9149 TIMING: 43628500 CPU: 9844.17, 0.00849675/step Wall: 9844.17, 0.00849675/step, 15.0381 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43628500 1882.4812 10421.2532 6869.0625 79.0376 -67627.0306 -732.7169 0.0000 0.0000 21911.0172 -27196.8959 309.6835 -49107.9131 -27028.5323 310.4640 -266.6006 -252.0686 310190.9669 0.0482 0.5576 LDB: ============= START OF LOAD BALANCING ============== 9847.86 LDB: ============== END OF LOAD BALANCING =============== 9847.86 LDB: =============== DONE WITH MIGRATION ================ 9847.87 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9848.21 LDB: Largest compute 98 load 0.040259 is 13.4% of average load 0.299761 LDB: Average compute 0.010261 is 3.4% of average load 0.299761 LDB: TIME 9848.21 LOAD: AVG 0.299761 MAX 0.325977 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9848.21 LOAD: AVG 0.299761 MAX 0.325977 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9848.21 LOAD: AVG 0.299761 MAX 0.316144 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9848.22 LDB: =============== DONE WITH MIGRATION ================ 9848.22 Info: useSync: 1 useProxySync: 0 PRESSURE: 43629000 -63.3037 323.602 -84.5125 323.602 -26.6228 7.16912 -84.5125 7.16912 -591.021 GPRESSURE: 43629000 -15.8164 311.563 67.695 402.086 12.3765 -27.3022 -365.592 14.4859 -593.941 PRESSAVG: 43629000 8.9325 -9.32001 -28.3172 -9.32001 -11.0349 -6.12235 -28.3172 -6.12235 43.181 GPRESSAVG: 43629000 9.0737 -9.27338 -26.7965 -9.40489 -11.1946 -8.34232 -26.2767 -6.30919 44.4635 TIMING: 43629000 CPU: 9848.45, 0.00855026/step Wall: 9848.45, 0.00855025/step, 15.1316 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43629000 1879.4556 10244.8897 6908.7267 86.9016 -67830.8948 -542.0719 0.0000 0.0000 22056.7451 -27196.2480 311.7432 -49252.9931 -27017.6753 311.1811 -226.9824 -199.1270 311775.4011 13.6929 14.1142 PRESSURE: 43629500 13.4562 312.284 -203.107 312.284 -0.0397456 -339.726 -203.107 -339.726 235.402 GPRESSURE: 43629500 146.38 251.118 -156.937 127.527 -22.6108 -253.049 -50.0916 -288.81 164.634 PRESSAVG: 43629500 -10.9653 30.0576 22.5325 30.0576 -20.3592 -28.3495 22.5325 -28.3495 0.023867 GPRESSAVG: 43629500 -10.9692 29.4368 22.3303 29.8659 -20.3066 -28.9255 21.0047 -30.9394 1.0124 TIMING: 43629500 CPU: 9852.71, 0.00851835/step Wall: 9852.71, 0.00851835/step, 15.0739 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43629500 1793.0483 10410.7886 6848.6651 86.6731 -67360.8287 -785.5968 0.0000 0.0000 21899.3853 -27107.8651 309.5191 -49007.2504 -26932.1902 310.8357 82.9395 96.1343 311130.3797 -10.4335 -10.0878 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 633.467 13.3676 -247.708 13.3676 -301.197 -229.961 -247.708 -229.961 401.606 GPRESSURE: 43630000 580.366 -99.9192 -94.5266 220.448 -105.309 -151.775 -338.141 -148.066 429.06 PRESSAVG: 43630000 56.0278 -42.4375 17.5863 -42.4375 -19.1038 -71.3815 17.5863 -71.3815 -1.04527 GPRESSAVG: 43630000 56.912 -43.454 16.3042 -43.1691 -17.9697 -69.0554 18.1169 -69.6106 0.205447 TIMING: 43630000 CPU: 9856.96, 0.00850623/step Wall: 9856.96, 0.00850623/step, 15.0513 hours remaining, 3850.585938 MB of memory 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 1895.5384 10477.8694 6779.7007 80.1682 -67645.1891 -791.6801 0.0000 0.0000 21948.6861 -27254.9064 310.2159 -49203.5925 -27096.3104 310.8016 244.6254 301.3723 308640.7628 11.9596 13.0493 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43630000 LDB: ============= START OF LOAD BALANCING ============== 9861.48 LDB: ============== END OF LOAD BALANCING =============== 9861.48 LDB: =============== DONE WITH MIGRATION ================ 9861.48 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9861.83 LDB: Largest compute 2882 load 0.046561 is 15.4% of average load 0.301546 LDB: Average compute 0.010286 is 3.4% of average load 0.301546 LDB: TIME 9861.83 LOAD: AVG 0.301546 MAX 0.32663 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9861.83 LOAD: AVG 0.301546 MAX 0.32663 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9861.83 LOAD: AVG 0.301546 MAX 0.317839 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9861.84 LDB: =============== DONE WITH MIGRATION ================ 9861.84 Info: useSync: 1 useProxySync: 0 PRESSURE: 43630500 -458.411 -36.8788 45.7443 -36.8788 -125.137 -304.401 45.7443 -304.401 -52.3149 GPRESSURE: 43630500 -456.41 38.1864 101.584 14.013 -57.0135 -227.476 -192.24 -390.379 -38.0095 PRESSAVG: 43630500 6.71869 -55.2205 -6.55438 -55.2205 38.9497 -38.3291 -6.55438 -38.3291 -26.4306 GPRESSAVG: 43630500 4.82826 -54.8453 -5.19691 -56.4968 37.0594 -38.1631 -7.73391 -39.8652 -28.2279 TIMING: 43630500 CPU: 9861.23, 0.00853552/step Wall: 9861.23, 0.00853552/step, 15.1019 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43630500 1877.9823 10344.9929 6817.3577 90.8485 -67657.4413 -748.7688 0.0000 0.0000 21896.4954 -27378.5334 309.4782 -49275.0288 -27205.2274 309.3542 -211.9544 -183.8109 309576.1604 6.4126 4.5532 PRESSURE: 43631000 21.5485 318.43 -165.652 318.43 -182.403 -39.0565 -165.652 -39.0565 45.5579 GPRESSURE: 43631000 2.77195 359.24 -73.1714 349.832 -245.035 -4.73344 -186.498 -179.187 149.403 PRESSAVG: 43631000 38.101 -11.5333 -23.148 -11.5333 24.8316 -48.1422 -23.148 -48.1422 -1.96922 GPRESSAVG: 43631000 38.4731 -10.3708 -24.5916 -10.2999 25.1708 -47.7506 -22.964 -48.5677 -1.83478 TIMING: 43631000 CPU: 9865.48, 0.00850959/step Wall: 9865.48, 0.00850959/step, 15.0549 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43631000 1874.8966 10259.3795 6805.9506 92.9218 -67786.0683 -620.0061 0.0000 0.0000 21943.2417 -27429.6842 310.1389 -49372.9260 -27252.8905 309.2905 -38.4321 -30.9532 310129.3878 20.3211 20.6030 PRESSURE: 43631500 -281.876 -149.574 317.889 -149.574 52.2733 -326.103 317.889 -326.103 -367.565 GPRESSURE: 43631500 -212.842 36.7631 398.77 -72.1069 -1.4414 -461.525 173.608 -291.827 -364.527 PRESSAVG: 43631500 -33.8471 -14.359 -43.7894 -14.359 29.2804 -19.3971 -43.7894 -19.3971 -30.6874 GPRESSAVG: 43631500 -33.0888 -13.7405 -43.9265 -15.3831 30.6797 -19.6511 -41.9458 -19.1212 -31.3747 TIMING: 43631500 CPU: 9869.75, 0.00853065/step Wall: 9869.75, 0.00853065/step, 15.091 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43631500 1869.7371 10227.5774 6819.0136 78.4020 -67954.4003 -688.2299 0.0000 0.0000 21928.5899 -27719.3102 309.9318 -49647.9001 -27545.7744 308.7012 -199.0562 -192.9366 310082.2887 -11.7514 -11.2613 LDB: ============= START OF LOAD BALANCING ============== 9875.14 LDB: ============== END OF LOAD BALANCING =============== 9875.14 LDB: =============== DONE WITH MIGRATION ================ 9875.14 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9875.48 LDB: Largest compute 2882 load 0.041365 is 13.7% of average load 0.302884 LDB: Average compute 0.010311 is 3.4% of average load 0.302884 LDB: TIME 9875.48 LOAD: AVG 0.302884 MAX 0.328252 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9875.49 LOAD: AVG 0.302884 MAX 0.328252 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9875.49 LOAD: AVG 0.302884 MAX 0.318742 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9875.49 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9875.49 PRESSURE: 43632000 110.066 -102.945 -368.566 -102.945 27.1229 68.3903 -368.566 68.3903 -596.166 GPRESSURE: 43632000 221.29 -179.374 -249.323 -76.9343 91.2331 140.668 -320.512 179.858 -701.419 PRESSAVG: 43632000 -34.261 3.28665 -6.26999 3.28665 64.763 -9.93528 -6.26999 -9.93528 10.2591 GPRESSAVG: 43632000 -34.6558 4.65742 -6.64271 6.54937 64.0093 -9.22559 -5.39143 -11.1204 10.809 TIMING: 43632000 CPU: 9874.03, 0.00856974/step Wall: 9874.03, 0.00856974/step, 15.1589 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43632000 1893.3191 10269.7545 6807.1288 87.4676 -67667.6956 -807.1707 0.0000 0.0000 21920.4694 -27496.7270 309.8171 -49417.1964 -27328.2548 308.7359 -152.9923 -129.6317 308805.2734 13.5870 13.3875 PRESSURE: 43632500 192.037 -225.728 229.577 -225.728 -482.209 130.507 229.577 130.507 -41.8288 GPRESSURE: 43632500 150.432 -236.984 246.101 -302.178 -335.645 8.77206 -66.1121 -34.1583 -86.0352 PRESSAVG: 43632500 -33.3609 39.9086 -24.8235 39.9086 24.227 53.9624 -24.8235 53.9624 10.5534 GPRESSAVG: 43632500 -31.9089 37.522 -26.1052 38.7772 22.4053 55.1786 -24.1978 53.4977 9.47557 TIMING: 43632500 CPU: 9878.3, 0.00852292/step Wall: 9878.3, 0.00852292/step, 15.0749 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43632500 1852.5642 10404.6557 6790.2058 90.5273 -67689.9549 -680.7399 0.0000 0.0000 21921.6769 -27311.0648 309.8341 -49232.7418 -27140.3691 309.7959 -110.6668 -90.4161 309509.9802 0.4732 -0.0093 PRESSURE: 43633000 31.7709 -140.453 230.67 -140.453 -63.6047 -30.2473 230.67 -30.2473 146.942 GPRESSURE: 43633000 82.1912 -101.842 281.447 -86.2849 -41.1337 21.4399 244.734 -32.7266 173.892 PRESSAVG: 43633000 17.135 -0.95845 -42.3726 -0.95845 -4.01929 -0.119072 -42.3726 -0.119072 11.0327 GPRESSAVG: 43633000 15.6804 -3.15726 -40.2671 -0.671305 -3.35429 0.562044 -40.9304 1.1629 11.1936 TIMING: 43633000 CPU: 9882.54, 0.00848895/step Wall: 9882.54, 0.00848895/step, 15.0136 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43633000 1880.3660 10385.1595 6883.7748 83.4719 -67817.2758 -645.6539 0.0000 0.0000 21954.0385 -27276.1189 310.2915 -49230.1575 -27107.4864 310.8867 38.3693 71.6498 309458.2522 8.0495 7.8399 PRESSURE: 43633500 -125.466 -229.944 116.317 -229.944 275.881 87.4952 116.317 87.4952 -969.064 GPRESSURE: 43633500 -81.7714 -250.75 4.73433 -182.114 176.114 9.42369 127.454 -4.79113 -868.954 PRESSAVG: 43633500 -50.576 14.6353 39.4148 14.6353 64.7588 49.765 39.4148 49.765 -8.75881 GPRESSAVG: 43633500 -50.8431 13.1492 39.0269 13.845 65.1213 49.4002 40.4955 48.8137 -9.34206 TIMING: 43633500 CPU: 9886.82, 0.0085554/step Wall: 9886.82, 0.0085554/step, 15.13 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43633500 1850.9155 10406.2199 6832.0890 92.8932 -67914.5189 -517.3977 0.0000 0.0000 21793.5633 -27456.2355 308.0234 -49249.7988 -27283.0212 310.8785 -272.8830 -258.2035 310446.0039 1.8080 1.6454 LDB: ============= START OF LOAD BALANCING ============== 9888.79 LDB: ============== END OF LOAD BALANCING =============== 9888.79 LDB: =============== DONE WITH MIGRATION ================ 9888.79 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9889.13 LDB: Largest compute 2882 load 0.041647 is 13.8% of average load 0.301265 LDB: Average compute 0.010263 is 3.4% of average load 0.301265 LDB: TIME 9889.13 LOAD: AVG 0.301265 MAX 0.323376 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9889.13 LOAD: AVG 0.301265 MAX 0.323376 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9889.14 LOAD: AVG 0.301265 MAX 0.317673 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9889.14 LDB: =============== DONE WITH MIGRATION ================ 9889.14 Info: useSync: 1 useProxySync: 0 PRESSURE: 43634000 -174.416 -33.0711 -79.0319 -33.0711 -39.5522 -99.6974 -79.0319 -99.6974 -818.386 GPRESSURE: 43634000 -258.547 92.3426 -102.617 -270.695 102.769 -90.583 -109.025 -154.262 -764.308 PRESSAVG: 43634000 16.8822 -51.3663 1.35219 -51.3663 -24.2061 125.165 1.35219 125.165 0.808981 GPRESSAVG: 43634000 16.3691 -50.3307 0.929413 -51.7985 -22.0635 125.654 2.06479 126.189 -0.309215 TIMING: 43634000 CPU: 9891.09, 0.00853702/step Wall: 9891.09, 0.00853701/step, 15.0963 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43634000 1923.1561 10395.4724 6834.5609 89.3240 -67717.2229 -707.6180 0.0000 0.0000 21885.6143 -27296.7132 309.3244 -49182.3276 -27124.3344 310.3850 -344.1182 -306.6950 310305.4258 -2.1716 -2.0012 PRESSURE: 43634500 -576.659 -109.441 -64.6261 -109.441 -256.316 135.862 -64.6261 135.862 246.62 GPRESSURE: 43634500 -492.269 -161.885 -145.019 15.4749 -193.569 151.681 -36.4527 15.5452 150.341 PRESSAVG: 43634500 -17.8704 -25.9799 6.33522 -25.9799 -25.3249 -15.1779 6.33522 -15.1779 13.1583 GPRESSAVG: 43634500 -18.6267 -25.3409 6.23562 -25.9692 -26.3481 -14.2207 6.82878 -15.9521 12.6346 TIMING: 43634500 CPU: 9895.37, 0.00856436/step Wall: 9895.37, 0.00856436/step, 15.1435 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43634500 1920.0766 10409.6495 6862.2373 83.9731 -67714.0379 -645.0309 0.0000 0.0000 21954.6590 -27128.4733 310.3003 -49083.1322 -26966.2148 310.8476 -195.4519 -178.4990 311580.1029 -10.0123 -10.7800 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 340.876 -186.156 90.8951 -186.156 46.2428 208.99 90.8951 208.99 -403.253 GPRESSURE: 43635000 423.116 -192.953 25.1459 -83.9308 30.3439 195.162 201.928 164.487 -409.685 PRESSAVG: 43635000 35.3816 -37.842 -4.97128 -37.842 -35.9177 -13.6224 -4.97128 -13.6224 -11.38 GPRESSAVG: 43635000 36.1267 -38.6815 -5.09805 -35.6896 -33.3818 -13.7425 -6.05995 -13.2292 -11.3659 TIMING: 43635000 CPU: 9899.64, 0.0085439/step Wall: 9899.64, 0.0085439/step, 15.1061 hours remaining, 3850.585938 MB of memory 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 1897.6779 10326.1211 6871.2928 82.8681 -67862.7152 -537.6811 0.0000 0.0000 22110.5217 -27111.9146 312.5032 -49222.4363 -26936.9982 311.0606 -5.3780 14.5918 310108.2182 -3.9720 -2.8737 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43635000 LDB: ============= START OF LOAD BALANCING ============== 9902.47 LDB: ============== END OF LOAD BALANCING =============== 9902.47 LDB: =============== DONE WITH MIGRATION ================ 9902.47 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9902.81 LDB: Largest compute 1400 load 0.041272 is 13.7% of average load 0.300459 LDB: Average compute 0.010242 is 3.4% of average load 0.300459 LDB: TIME 9902.81 LOAD: AVG 0.300459 MAX 0.324643 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9902.81 LOAD: AVG 0.300459 MAX 0.324643 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9902.81 LOAD: AVG 0.300459 MAX 0.316604 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9902.82 LDB: =============== DONE WITH MIGRATION ================ 9902.82 Info: useSync: 1 useProxySync: 0 PRESSURE: 43635500 154.083 -178.204 -381.894 -178.204 -427.717 -102.427 -381.894 -102.427 145.212 GPRESSURE: 43635500 230.634 -181.628 -233.342 -60.934 -448.154 -29.81 -278.883 67.8025 112.251 PRESSAVG: 43635500 76.864 -2.19752 59.0207 -2.19752 -52.5388 9.06534 59.0207 9.06534 -3.91613 GPRESSAVG: 43635500 76.5947 -3.84772 59.8178 -1.86987 -55.0777 8.23747 60.5351 8.40055 -3.53922 TIMING: 43635500 CPU: 9903.89, 0.00849453/step Wall: 9903.89, 0.00849453/step, 15.0176 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43635500 1856.9260 10407.6453 6868.4357 87.4750 -67557.0507 -662.4258 0.0000 0.0000 22025.6231 -26973.3714 311.3033 -48998.9945 -26794.0193 311.8081 -42.8072 -35.0898 311417.6670 6.8030 5.9926 PRESSURE: 43636000 -193.569 348.154 99.8625 348.154 -905.166 266.245 99.8625 266.245 -170.343 GPRESSURE: 43636000 -143.246 539.896 -26.5763 460.275 -872.752 259.534 89.7955 282.774 -233.293 PRESSAVG: 43636000 14.7145 39.1917 -8.48852 39.1917 -5.69089 -7.6774 -8.48852 -7.6774 14.1044 GPRESSAVG: 43636000 15.442 38.0257 -8.85133 40.0229 -7.49399 -7.279 -7.00493 -5.96016 15.2973 TIMING: 43636000 CPU: 9908.15, 0.00851567/step Wall: 9908.15, 0.00851567/step, 15.0538 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43636000 1861.7933 10498.8417 6792.6385 78.2570 -67397.8489 -864.7495 0.0000 0.0000 21782.6343 -27248.4336 307.8690 -49031.0679 -27081.9422 310.5446 -423.0260 -416.4306 312558.9200 7.7094 7.7484 PRESSURE: 43636500 362.876 -333.342 135.88 -333.342 449.486 -11.6918 135.88 -11.6918 -300.246 GPRESSURE: 43636500 368.625 -171.674 37.0421 -235.293 449.111 33.7116 95.2143 -210.81 -295.164 PRESSAVG: 43636500 52.7094 11.2715 -9.2823 11.2715 16.7565 -35.1816 -9.2823 -35.1816 -10.9199 GPRESSAVG: 43636500 52.0808 13.325 -8.99619 12.4007 20.3299 -35.8099 -9.06785 -36.2422 -11.6254 TIMING: 43636500 CPU: 9912.41, 0.00852391/step Wall: 9912.41, 0.00852391/step, 15.0672 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43636500 1849.1925 10497.7006 6775.6548 83.3174 -67737.4852 -529.5753 0.0000 0.0000 22028.9033 -27032.2918 311.3496 -49061.1951 -26858.2816 310.6963 170.7054 174.1907 311854.0256 19.5153 20.2618 LDB: ============= START OF LOAD BALANCING ============== 9916.08 LDB: ============== END OF LOAD BALANCING =============== 9916.08 LDB: =============== DONE WITH MIGRATION ================ 9916.08 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9916.43 LDB: Largest compute 2942 load 0.039507 is 13.1% of average load 0.301667 LDB: Average compute 0.010259 is 3.4% of average load 0.301667 LDB: TIME 9916.43 LOAD: AVG 0.301667 MAX 0.329934 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9916.43 LOAD: AVG 0.301667 MAX 0.329934 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9916.44 LOAD: AVG 0.301667 MAX 0.318089 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9916.44 LDB: =============== DONE WITH MIGRATION ================ 9916.44 Info: useSync: 1 useProxySync: 0 PRESSURE: 43637000 -94.9123 106.377 96.7005 106.377 200.514 -109.328 96.7005 -109.328 304.711 GPRESSURE: 43637000 68.0691 -68.0921 -56.5231 197.828 149.146 -189.088 65.0423 4.06795 332.809 PRESSAVG: 43637000 37.8374 26.3616 14.7994 26.3616 -76.2742 -64.7155 14.7994 -64.7155 1.17662 GPRESSAVG: 43637000 37.6865 25.8968 11.531 27.3448 -75.1909 -65.1156 14.9084 -64.2144 2.11636 TIMING: 43637000 CPU: 9916.67, 0.00852324/step Wall: 9916.67, 0.00852324/step, 15.0648 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43637000 1827.2113 10336.2044 6798.7417 68.7513 -67658.0413 -696.4774 0.0000 0.0000 22088.0732 -27235.5368 312.1859 -49323.6100 -27051.7375 311.9013 136.7707 183.3411 310076.3115 -12.4200 -11.7960 PRESSURE: 43637500 -162.391 -114.582 312.085 -114.582 -6.78104 104.045 312.085 104.045 -803.679 GPRESSURE: 43637500 2.61241 -31.1112 354.431 -152.497 -129.018 139.888 320.082 -43.6607 -759.22 PRESSAVG: 43637500 24.2864 25.8227 36.8912 25.8227 -21.9302 17.5924 36.8912 17.5924 0.660725 GPRESSAVG: 43637500 25.1132 26.5059 36.6498 26.253 -21.7131 17.9977 37.1466 17.9684 3.19603 TIMING: 43637500 CPU: 9920.93, 0.00851141/step Wall: 9920.93, 0.00851141/step, 15.0427 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43637500 1867.5574 10371.4082 6806.6856 86.8941 -67668.9441 -664.8895 0.0000 0.0000 21899.6980 -27301.5904 309.5235 -49201.2884 -27126.0326 310.7775 -324.2837 -295.2087 311150.0046 1.0056 2.1987 PRESSURE: 43638000 40.5108 -27.0936 -304.569 -27.0936 -243.422 -407.851 -304.569 -407.851 76.8748 GPRESSURE: 43638000 -51.5166 -10.6309 -196.171 -149.767 -22.0783 -336.54 -330.016 -360.323 36.5582 PRESSAVG: 43638000 -0.138834 56.323 -17.9097 56.323 19.795 -17.6587 -17.9097 -17.6587 -1.08677 GPRESSAVG: 43638000 -0.786629 56.224 -15.9561 57.6388 20.288 -18.3872 -17.6729 -17.9391 -1.46633 TIMING: 43638000 CPU: 9925.16, 0.00847823/step Wall: 9925.16, 0.00847823/step, 14.9829 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43638000 1894.4979 10153.5691 6800.5995 80.6716 -67783.0503 -681.9598 0.0000 0.0000 21958.3696 -27577.3024 310.3527 -49535.6720 -27401.8665 309.4435 -42.0122 -12.3456 310251.7604 6.1898 6.0117 LDB: ============= START OF LOAD BALANCING ============== 9929.66 LDB: ============== END OF LOAD BALANCING =============== 9929.66 LDB: =============== DONE WITH MIGRATION ================ 9929.66 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9930 LDB: Largest compute 1114 load 0.038504 is 12.8% of average load 0.300524 LDB: Average compute 0.010236 is 3.4% of average load 0.300524 LDB: TIME 9930 LOAD: AVG 0.300524 MAX 0.322557 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9930 LOAD: AVG 0.300524 MAX 0.322557 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9930 LOAD: AVG 0.300524 MAX 0.316934 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9930.01 LDB: =============== DONE WITH MIGRATION ================ 9930.01 Info: useSync: 1 useProxySync: 0 PRESSURE: 43638500 -392.414 -228.23 311.759 -228.23 -258.362 -335.613 311.759 -335.613 -110.344 GPRESSURE: 43638500 -328.869 -198.135 515.1 -275.002 -304.774 -124.973 231.065 -295.301 21.528 PRESSAVG: 43638500 -2.73201 -11.7842 -19.4176 -11.7842 -34.138 -2.68311 -19.4176 -2.68311 -21.1082 GPRESSAVG: 43638500 -3.62215 -9.50457 -20.199 -10.3651 -34.7686 -5.0891 -21.0954 -4.01471 -21.4686 TIMING: 43638500 CPU: 9929.38, 0.00844136/step Wall: 9929.38, 0.00844136/step, 14.9166 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43638500 1861.9441 10275.8272 6816.3292 78.1018 -67789.8290 -439.5329 0.0000 0.0000 21833.4413 -27363.7184 308.5870 -49197.1597 -27192.4836 310.0707 -253.7067 -204.0384 311972.7300 -19.3261 -19.9531 PRESSURE: 43639000 301.814 -213.638 -339.968 -213.638 -90.4116 170.281 -339.968 170.281 19.2202 GPRESSURE: 43639000 321.312 -133.633 -189.706 -150.398 3.56505 286.044 -44.6682 208.511 -17.7492 PRESSAVG: 43639000 -24.8001 -7.48671 -27.7736 -7.48671 25.022 -39.7507 -27.7736 -39.7507 11.2914 GPRESSAVG: 43639000 -25.1918 -9.0536 -28.0563 -6.67151 25.6519 -40.0785 -28.189 -39.783 12.0288 TIMING: 43639000 CPU: 9933.64, 0.00851589/step Wall: 9933.64, 0.00851589/step, 15.0471 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43639000 1878.7249 10197.0268 6847.8194 75.6556 -67638.8202 -648.6033 0.0000 0.0000 21970.5703 -27317.6266 310.5252 -49288.1969 -27141.9041 309.4507 76.8742 102.3759 311309.2838 3.8378 4.1630 PRESSURE: 43639500 -149.501 176.474 -29.6675 176.474 -562.442 -71.1231 -29.6675 -71.1231 388.866 GPRESSURE: 43639500 -92.6056 72.0662 158.502 160.461 -571.344 -76.2145 -159.744 -34.4134 349.97 PRESSAVG: 43639500 29.8645 -49.6338 90.4261 -49.6338 32.5208 55.7307 90.4261 55.7307 -17.1949 GPRESSAVG: 43639500 30.3119 -46.3385 90.1901 -51.7741 32.1261 56.682 88.2694 55.3541 -17.1858 TIMING: 43639500 CPU: 9937.91, 0.00852724/step Wall: 9937.91, 0.00852724/step, 15.066 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43639500 1916.6832 10358.9454 6835.8362 97.2417 -67950.6611 -462.3667 0.0000 0.0000 21970.9833 -27233.3380 310.5310 -49204.3213 -27054.1326 310.5801 -107.6923 -104.6599 310507.5718 15.0635 15.0840 LDB: ============= START OF LOAD BALANCING ============== 9943.29 LDB: ============== END OF LOAD BALANCING =============== 9943.29 LDB: =============== DONE WITH MIGRATION ================ 9943.29 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9943.64 LDB: Largest compute 2865 load 0.041116 is 13.7% of average load 0.300455 LDB: Average compute 0.010239 is 3.4% of average load 0.300455 LDB: TIME 9943.64 LOAD: AVG 0.300455 MAX 0.324088 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9943.64 LOAD: AVG 0.300455 MAX 0.324088 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9943.64 LOAD: AVG 0.300455 MAX 0.316289 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9943.64 LDB: =============== DONE WITH MIGRATION ================ 9943.65 Info: useSync: 1 useProxySync: 0 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 559.295 -70.1119 148.541 -70.1119 -188.355 -346.567 148.541 -346.567 912.248 GPRESSURE: 43640000 435.3 -93.7199 253.082 -69.8078 -12.583 -212.865 -186.61 -495.825 893.723 PRESSAVG: 43640000 0.759196 -4.05086 56.3737 -4.05086 28.1273 -19.8636 56.3737 -19.8636 -6.23543 GPRESSAVG: 43640000 0.322508 -4.37119 56.1107 -4.79895 29.0754 -19.9638 54.5417 -18.8317 -6.41693 TIMING: 43640000 CPU: 9942.2, 0.0085865/step Wall: 9942.2, 0.00858651/step, 15.1695 hours remaining, 3850.585938 MB of memory 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 1898.4379 10311.3267 6833.1592 73.4866 -67844.0944 -545.6015 0.0000 0.0000 21840.2136 -27433.0718 308.6828 -49273.2854 -27266.6220 310.6878 427.7294 438.8134 310807.6476 7.5504 7.6603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43640000 PRESSURE: 43640500 -233.609 373.068 -286.266 373.068 -59.0199 -172.205 -286.266 -172.205 -48.6852 GPRESSURE: 43640500 -84.7287 340.043 -364.816 77.5344 -159.583 5.33948 -315.76 -154.031 -57.4187 PRESSAVG: 43640500 54.3077 41.5062 78.4566 41.5062 -21.1554 -17.1687 78.4566 -17.1687 16.1234 GPRESSAVG: 43640500 53.7315 39.7807 77.6995 39.7746 -21.1153 -17.0873 78.4587 -16.1131 18.828 TIMING: 43640500 CPU: 9946.53, 0.00866282/step Wall: 9946.53, 0.00866282/step, 15.3031 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43640500 1893.6617 10222.0849 6812.2352 89.1938 -67622.7335 -702.9964 0.0000 0.0000 21742.8723 -27565.6821 307.3070 -49308.5544 -27389.9806 308.7335 -113.7714 -100.5767 311250.6493 16.4252 17.1481 PRESSURE: 43641000 -876.655 189.541 65.2917 189.541 -87.9108 -204.564 65.2917 -204.564 -591.1 GPRESSURE: 43641000 -823.198 187.599 92.6333 118.227 -163.108 -75.6477 147.06 -101.274 -498.874 PRESSAVG: 43641000 70.6002 20.9944 20.7243 20.9944 -41.6136 -9.59099 20.7243 -9.59099 -18.6239 GPRESSAVG: 43641000 69.3564 20.1297 20.2981 20.6676 -42.3845 -9.64448 21.0661 -11.5668 -17.4893 TIMING: 43641000 CPU: 9950.83, 0.00859587/step Wall: 9950.83, 0.00859587/step, 15.1836 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43641000 1918.0322 10191.6901 6796.8521 90.5642 -67852.4757 -717.4293 0.0000 0.0000 21760.4080 -27812.3585 307.5548 -49572.7665 -27646.0772 307.8713 -518.5550 -495.0601 310752.9835 3.4543 3.1609 PRESSURE: 43641500 -269.103 -366.776 136.676 -366.776 782.084 -153.672 136.676 -153.672 396.546 GPRESSURE: 43641500 -89.7723 -507.679 92.9958 -173.919 702.686 -52.3928 187.548 -105.261 395.351 PRESSAVG: 43641500 28.5353 12.9764 20.2656 12.9764 2.8455 -18.1119 20.2656 -18.1119 24.6846 GPRESSAVG: 43641500 28.7157 13.2279 19.3405 16.2847 2.89606 -19.1095 18.757 -18.1386 23.1851 TIMING: 43641500 CPU: 9955.12, 0.00857745/step Wall: 9955.12, 0.00857745/step, 15.1499 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43641500 1848.3866 10311.7673 6821.8853 85.8810 -67681.6998 -584.4805 0.0000 0.0000 21952.7004 -27245.5597 310.2726 -49198.2601 -27068.8952 309.1608 303.1759 336.0882 310084.4095 18.6884 18.2656 LDB: ============= START OF LOAD BALANCING ============== 9957.09 LDB: ============== END OF LOAD BALANCING =============== 9957.09 LDB: =============== DONE WITH MIGRATION ================ 9957.09 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9957.43 LDB: Largest compute 1480 load 0.041801 is 13.9% of average load 0.300540 LDB: Average compute 0.010270 is 3.4% of average load 0.300540 LDB: TIME 9957.43 LOAD: AVG 0.30054 MAX 0.323225 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9957.44 LOAD: AVG 0.30054 MAX 0.323225 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9957.44 LOAD: AVG 0.30054 MAX 0.315772 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9957.44 LDB: =============== DONE WITH MIGRATION ================ 9957.44 Info: useSync: 1 useProxySync: 0 PRESSURE: 43642000 -76.4049 -366.946 -37.744 -366.946 511.311 -652.385 -37.744 -652.385 -95.8574 GPRESSURE: 43642000 11.8406 -390.481 -93.617 -172.031 414.645 -621.902 20.2394 -610.207 -30.5273 PRESSAVG: 43642000 75.4566 44.2023 -4.13673 44.2023 -78.6952 -20.5341 -4.13673 -20.5341 6.53247 GPRESSAVG: 43642000 77.3043 43.713 -2.22336 41.3717 -78.1984 -20.1256 -6.25183 -18.2979 6.15368 TIMING: 43642000 CPU: 9959.42, 0.0086116/step Wall: 9959.42, 0.0086116/step, 15.209 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43642000 1826.1229 10498.5440 6851.0142 87.0607 -67590.6842 -655.2129 0.0000 0.0000 21906.2410 -27076.9143 309.6160 -48983.1553 -26921.5553 310.5929 113.0163 131.9862 310809.6628 1.0980 1.7532 PRESSURE: 43642500 -148.787 106.922 -23.0307 106.922 -654.788 42.805 -23.0307 42.805 69.9921 GPRESSURE: 43642500 -105.707 271.606 78.0091 156.625 -632.609 52.3076 -214.916 32.9896 74.4259 PRESSAVG: 43642500 17.9757 57.698 -63.6537 57.698 -41.8509 -13.955 -63.6537 -13.955 -20.9228 GPRESSAVG: 43642500 18.2141 58.4012 -63.2332 61.1381 -43.1744 -14.581 -62.2309 -14.9961 -19.0276 TIMING: 43642500 CPU: 9963.66, 0.00846589/step Wall: 9963.66, 0.00846589/step, 14.9505 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43642500 1940.1552 10192.1923 6863.7811 81.8925 -67768.0939 -620.0300 0.0000 0.0000 21959.9021 -27350.2007 310.3744 -49310.1027 -27185.9593 310.4975 -244.5278 -221.2965 311493.5813 -14.9327 -14.6626 PRESSURE: 43643000 196.44 -240.86 352.176 -240.86 554.013 -4.37424 352.176 -4.37424 355.884 GPRESSURE: 43643000 90.3289 -250.487 302.453 -155.073 709.229 -6.76577 237.486 -155.55 413.168 PRESSAVG: 43643000 62.4985 21.9291 -39.9748 21.9291 -66.4366 -82.5621 -39.9748 -82.5621 11.6307 GPRESSAVG: 43643000 60.0705 22.3271 -39.5191 20.2226 -66.3902 -83.6285 -42.248 -83.2657 11.4367 TIMING: 43643000 CPU: 9967.91, 0.00851425/step Wall: 9967.91, 0.00851426/step, 15.0348 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43643000 1844.8415 10220.0501 6779.1065 80.0499 -67996.3644 -471.5200 0.0000 0.0000 22134.9310 -27408.9054 312.8482 -49543.8364 -27236.4011 309.8759 368.7792 404.2420 310760.7337 2.5642 1.7057 LDB: ============= START OF LOAD BALANCING ============== 9970.74 LDB: ============== END OF LOAD BALANCING =============== 9970.74 LDB: =============== DONE WITH MIGRATION ================ 9970.74 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9971.08 LDB: Largest compute 586 load 0.040624 is 13.6% of average load 0.299618 LDB: Average compute 0.010235 is 3.4% of average load 0.299618 LDB: TIME 9971.08 LOAD: AVG 0.299618 MAX 0.329733 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9971.09 LOAD: AVG 0.299618 MAX 0.329733 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9971.09 LOAD: AVG 0.299618 MAX 0.315977 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9971.09 LDB: =============== DONE WITH MIGRATION ================ 9971.09 Info: useSync: 1 useProxySync: 0 PRESSURE: 43643500 61.5311 514.299 -30.7225 514.299 107.491 302.664 -30.7225 302.664 901.349 GPRESSURE: 43643500 -19.2297 331.241 173.917 381.213 269.803 229.314 71.3349 218.622 850.916 PRESSAVG: 43643500 45.5675 57.0386 -11.8108 57.0386 23.5102 24.2508 -11.8108 24.2508 43.4711 GPRESSAVG: 43643500 47.2319 56.6188 -11.6752 56.7462 22.3247 23.878 -11.9558 25.0548 44.5297 TIMING: 43643500 CPU: 9972.19, 0.00854417/step Wall: 9972.19, 0.00854417/step, 15.0864 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43643500 1821.6830 10290.5302 6823.7100 76.8217 -68079.0745 -408.1746 0.0000 0.0000 22084.7584 -27389.7458 312.1391 -49474.5042 -27216.2527 309.2177 356.7901 367.1629 310161.3827 37.5163 38.0288 PRESSURE: 43644000 557.145 225.946 -414.337 225.946 190.756 67.5677 -414.337 67.5677 -109.461 GPRESSURE: 43644000 550.714 106.028 -411.725 173.367 249.265 -26.9692 -480.895 176.2 -102.976 PRESSAVG: 43644000 -14.166 10.219 -18.1531 10.219 22.7113 -50.2621 -18.1531 -50.2621 14.1433 GPRESSAVG: 43644000 -16.0836 10.1472 -18.0741 10.8086 24.5532 -49.9129 -17.6201 -49.8835 12.5914 TIMING: 43644000 CPU: 9976.46, 0.00854156/step Wall: 9976.46, 0.00854155/step, 15.0806 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43644000 1861.6249 10296.7056 6858.6023 85.2420 -67822.2947 -570.8084 0.0000 0.0000 21935.5266 -27355.4016 310.0299 -49290.9282 -27180.2976 309.5951 212.8132 232.3344 310917.0320 7.5629 7.0203 PRESSURE: 43644500 -88.2567 -60.8861 96.8932 -60.8861 -306.114 -443.105 96.8932 -443.105 -749.563 GPRESSURE: 43644500 -243.4 -41.3436 164.847 4.81438 -318.212 -313.306 -24.0032 -568.208 -544.763 PRESSAVG: 43644500 -53.2602 -34.3945 -31.5107 -34.3945 60.2716 35.6633 -31.5107 35.6633 -9.18353 GPRESSAVG: 43644500 -50.3376 -34.7463 -31.2077 -35.8306 60.1268 37.2635 -28.7753 36.4692 -8.21287 TIMING: 43644500 CPU: 9980.73, 0.00853871/step Wall: 9980.73, 0.00853871/step, 15.0744 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43644500 1932.3962 10466.7945 6784.2629 77.8569 -67636.6412 -696.0745 0.0000 0.0000 21823.5774 -27247.8279 308.4476 -49071.4052 -27084.7897 309.7114 -381.3111 -368.7914 310678.7511 -0.7240 0.5254 LDB: ============= START OF LOAD BALANCING ============== 9984.41 LDB: ============== END OF LOAD BALANCING =============== 9984.41 LDB: =============== DONE WITH MIGRATION ================ 9984.42 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9984.76 LDB: Largest compute 145 load 0.040479 is 13.5% of average load 0.300590 LDB: Average compute 0.010279 is 3.4% of average load 0.300590 LDB: TIME 9984.76 LOAD: AVG 0.30059 MAX 0.332186 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9984.77 LOAD: AVG 0.30059 MAX 0.332186 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9984.77 LOAD: AVG 0.30059 MAX 0.316941 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9984.77 LDB: =============== DONE WITH MIGRATION ================ 9984.77 Info: useSync: 1 useProxySync: 0 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 141.151 -164.647 -72.6867 -164.647 138.895 168.478 -72.6867 168.478 -149.177 GPRESSURE: 43645000 148.878 -194.505 -59.6026 -107.483 289.919 220.589 -51.8012 -15.6534 -219.78 PRESSAVG: 43645000 21.2132 -14.3232 -10.8435 -14.3232 1.59654 18.9356 -10.8435 18.9356 9.40514 GPRESSAVG: 43645000 20.1097 -14.2118 -10.1976 -15.433 5.60276 16.3374 -11.5245 18.9311 7.88631 TIMING: 43645000 CPU: 9985.03, 0.00860605/step Wall: 9985.03, 0.00860605/step, 15.1921 hours remaining, 3850.585938 MB of memory 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 1826.5176 10283.7099 6795.9775 81.3527 -67868.0320 -486.3733 0.0000 0.0000 21878.8500 -27487.9975 309.2288 -49366.8476 -27315.2240 308.7421 43.6228 73.0057 310633.0067 10.7383 11.1996 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43645000 PRESSURE: 43645500 303.753 35.849 -174.779 35.849 -118.783 -508.359 -174.779 -508.359 -557.862 GPRESSURE: 43645500 365.123 -35.8998 -165.789 31.4129 -2.59415 -569.563 -99.6432 -588.089 -711.257 PRESSAVG: 43645500 15.7203 42.3001 20.0337 42.3001 -43.8469 -16.3309 20.0337 -16.3309 -33.7898 GPRESSAVG: 43645500 14.5011 43.7779 20.9254 39.3886 -42.392 -18.0671 22.4741 -17.067 -34.2466 TIMING: 43645500 CPU: 9989.28, 0.00850261/step Wall: 9989.28, 0.00850261/step, 15.0083 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43645500 1871.8170 10474.5925 6779.8791 84.5863 -67629.3978 -736.2650 0.0000 0.0000 21632.1237 -27522.6642 305.7417 -49154.7879 -27355.0992 309.1460 -124.2976 -116.2427 310308.2169 -20.6388 -20.7125 PRESSURE: 43646000 232.304 117.51 -138.477 117.51 72.0759 -168.479 -138.477 -168.479 -90.066 GPRESSURE: 43646000 166.116 154.215 -231.071 5.30399 23.0759 -218.763 -85.1965 -96.4989 130.179 PRESSAVG: 43646000 94.3074 16.9193 -39.4706 16.9193 -38.978 -88.4189 -39.4706 -88.4189 20.9981 GPRESSAVG: 43646000 96.0419 17.5503 -39.756 18.2539 -39.8377 -90.3954 -39.4032 -86.5152 19.4019 TIMING: 43646000 CPU: 9993.53, 0.00850954/step Wall: 9993.53, 0.00850954/step, 15.0193 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43646000 1835.9665 10435.1735 6759.6379 77.5541 -67789.4947 -653.9016 0.0000 0.0000 21940.4207 -27394.6436 310.0991 -49335.0643 -27220.0318 308.8528 71.4381 106.4571 310767.4616 25.4425 25.2020 LDB: ============= START OF LOAD BALANCING ============== 9998.05 LDB: ============== END OF LOAD BALANCING =============== 9998.05 LDB: =============== DONE WITH MIGRATION ================ 9998.05 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9998.4 LDB: Largest compute 2865 load 0.041400 is 13.8% of average load 0.300601 LDB: Average compute 0.010250 is 3.4% of average load 0.300601 LDB: TIME 9998.4 LOAD: AVG 0.300601 MAX 0.325644 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 9998.4 LOAD: AVG 0.300601 MAX 0.325644 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 9998.41 LOAD: AVG 0.300601 MAX 0.31703 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 9998.41 LDB: =============== DONE WITH MIGRATION ================ 9998.41 Info: useSync: 1 useProxySync: 0 PRESSURE: 43646500 137.91 301.54 -625.735 301.54 -489.97 286.489 -625.735 286.489 -90.753 GPRESSURE: 43646500 44.6589 222.474 -503.469 108.549 -283.593 361.196 -547.164 -12.9314 -189.382 PRESSAVG: 43646500 -12.1422 -3.16758 41.3041 -3.16758 -42.3162 -64.9647 41.3041 -64.9647 1.85262 GPRESSAVG: 43646500 -12.9537 -1.31874 39.2815 -2.28399 -41.0198 -65.5033 43.465 -65.1373 -1.47116 TIMING: 43646500 CPU: 9997.8, 0.00852429/step Wall: 9997.8, 0.00852429/step, 15.0442 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43646500 1879.3220 10535.7864 6773.7105 88.9708 -67907.7172 -538.8397 0.0000 0.0000 21943.5566 -27225.2106 310.1434 -49168.7671 -27049.2175 309.8196 -147.6043 -142.7721 310729.0177 -17.5353 -18.4815 PRESSURE: 43647000 -154.29 278.809 -236.176 278.809 443.26 342.479 -236.176 342.479 -39.2766 GPRESSURE: 43647000 -161.654 183.854 -445.662 307.001 213.774 243.697 -82.518 487.587 139.121 PRESSAVG: 43647000 -3.53823 31.8526 40.7925 31.8526 12.3265 -49.2355 40.7925 -49.2355 9.64327 GPRESSAVG: 43647000 -5.98161 34.0762 39.6541 30.7264 11.5565 -47.5872 38.7366 -47.113 12.5327 TIMING: 43647000 CPU: 10002, 0.00848506/step Wall: 10002, 0.00848506/step, 14.9738 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43647000 1835.9804 10351.6618 6865.4048 87.5590 -67770.0733 -607.7678 0.0000 0.0000 22334.2289 -26903.0062 315.6650 -49237.2351 -26725.8240 311.3215 83.2310 63.7472 310897.4337 6.1438 6.0359 PRESSURE: 43647500 18.3951 -197.821 212.605 -197.821 -103.631 235.245 212.605 235.245 -662.223 GPRESSURE: 43647500 -51.1449 -141.648 28.1723 -243.288 -129.232 76.4572 177.654 239.408 -598.167 PRESSAVG: 43647500 23.5054 17.5183 11.0212 17.5183 -62.3338 -28.6323 11.0212 -28.6323 -2.04261 GPRESSAVG: 43647500 24.7326 15.799 11.2284 16.6345 -62.1063 -28.8206 11.0148 -28.96 -2.54377 TIMING: 43647500 CPU: 10006.3, 0.00851326/step Wall: 10006.3, 0.00851326/step, 15.0224 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43647500 1843.1133 10284.6825 6823.4621 88.1395 -67774.3451 -582.5061 0.0000 0.0000 22011.1779 -27306.2760 311.0991 -49317.4539 -27139.8775 310.2767 -249.1530 -259.5146 312802.0141 -13.6237 -13.3058 LDB: ============= START OF LOAD BALANCING ============== 10011.7 LDB: ============== END OF LOAD BALANCING =============== 10011.7 LDB: =============== DONE WITH MIGRATION ================ 10011.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10012 LDB: Largest compute 103 load 0.039605 is 13.2% of average load 0.300470 LDB: Average compute 0.010271 is 3.4% of average load 0.300470 LDB: TIME 10012 LOAD: AVG 0.30047 MAX 0.325195 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10012 LOAD: AVG 0.30047 MAX 0.325195 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10012 LOAD: AVG 0.30047 MAX 0.316643 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10012 LDB: =============== DONE WITH MIGRATION ================ 10012 Info: useSync: 1 useProxySync: 0 PRESSURE: 43648000 194.704 161.938 -22.2415 161.938 2.84487 -127.344 -22.2415 -127.344 -37.5923 GPRESSURE: 43648000 149.141 283.419 -30.2222 339.876 42.3589 -165.912 184.54 -191.935 55.2082 PRESSAVG: 43648000 -51.3977 11.0702 0.608917 11.0702 -28.8674 -70.9419 0.608917 -70.9419 15.4169 GPRESSAVG: 43648000 -49.9886 12.5113 2.27627 13.7816 -28.3633 -70.1531 1.76076 -71.7427 14.4816 TIMING: 43648000 CPU: 10010.6, 0.00856621/step Wall: 10010.6, 0.00856621/step, 15.1146 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43648000 1827.5710 10263.7798 6805.2816 87.4469 -67698.2573 -612.0031 0.0000 0.0000 21935.1411 -27391.0401 310.0244 -49326.1812 -27220.6053 308.6864 53.3187 82.2361 310836.8295 -21.6161 -21.2901 PRESSURE: 43648500 -7.03106 -314.081 -195.699 -314.081 -299.709 -126.291 -195.699 -126.291 159.811 GPRESSURE: 43648500 -45.3572 -397.931 -277.069 -109.963 -168.943 173.064 -146.553 -4.14867 168.74 PRESSAVG: 43648500 -25.6616 47.988 18.0577 47.988 -0.555669 -33.5892 18.0577 -33.5892 12.4622 GPRESSAVG: 43648500 -26.4767 47.4153 17.0864 49.8962 -0.469481 -34.0638 19.7405 -31.7149 14.3718 TIMING: 43648500 CPU: 10014.8, 0.00851025/step Wall: 10014.8, 0.00851025/step, 15.0147 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43648500 1841.5975 10192.4629 6870.0476 80.2692 -67499.6217 -802.4744 0.0000 0.0000 22073.8922 -27243.8269 311.9855 -49317.7190 -27066.4970 310.1807 -48.9763 -15.1866 310927.6511 -4.5850 -4.1914 PRESSURE: 43649000 573.995 -102.312 201.223 -102.312 680.685 -9.01421 201.223 -9.01421 275.532 GPRESSURE: 43649000 386.05 -67.0603 72.6933 -152.917 654.329 -126.813 266.565 28.0763 506.429 PRESSAVG: 43649000 62.8363 -23.9382 -62.1297 -23.9382 -41.1489 -28.2186 -62.1297 -28.2186 15.349 GPRESSAVG: 43649000 65.6785 -21.2933 -62.578 -24.8184 -41.7769 -28.1063 -63.5261 -29.9408 14.28 TIMING: 43649000 CPU: 10019.1, 0.00851243/step Wall: 10019.1, 0.00851243/step, 15.0173 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43649000 1833.3161 10295.8017 6842.7705 76.6701 -67723.4050 -450.3997 0.0000 0.0000 21956.2449 -27169.0013 310.3227 -49125.2462 -26998.6734 309.9709 510.0709 515.6024 310490.0492 12.3455 12.7272 PRESSURE: 43649500 808.776 -165.904 870.18 -165.904 20.0116 -216.079 870.18 -216.079 -22.9557 GPRESSURE: 43649500 818.23 -164.97 744.9 -24.4483 -82.8088 -143.924 678.299 -232.022 38.6568 PRESSAVG: 43649500 -35.0642 60.0791 14.1649 60.0791 20.7252 -21.6953 14.1649 -21.6953 -12.6878 GPRESSAVG: 43649500 -33.4866 58.6495 15.0397 63.0859 18.7447 -22.0428 14.3966 -20.926 -11.8112 TIMING: 43649500 CPU: 10023.3, 0.008494/step Wall: 10023.3, 0.008494/step, 14.9837 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43649500 1856.5872 10380.7439 6835.6742 93.1390 -67975.6908 -621.1764 0.0000 0.0000 21886.1068 -27544.6162 309.3314 -49430.7230 -27378.3015 309.7554 268.6105 258.0260 310751.0785 -9.0089 -8.8510 LDB: ============= START OF LOAD BALANCING ============== 10025.3 LDB: ============== END OF LOAD BALANCING =============== 10025.3 LDB: =============== DONE WITH MIGRATION ================ 10025.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10025.6 LDB: Largest compute 1194 load 0.039861 is 13.3% of average load 0.300440 LDB: Average compute 0.010248 is 3.4% of average load 0.300440 LDB: TIME 10025.7 LOAD: AVG 0.30044 MAX 0.325587 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10025.7 LOAD: AVG 0.30044 MAX 0.325587 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10025.7 LOAD: AVG 0.30044 MAX 0.316512 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10025.7 LDB: =============== DONE WITH MIGRATION ================ 10025.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43650000 WRITING COORDINATES TO RESTART FILE AT STEP 43650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43650000 -624.43 440.483 -63.5145 440.483 -315.862 -10.1618 -63.5145 -10.1618 -59.3 GPRESSURE: 43650000 -477.414 408.374 -61.9646 228.564 -317.138 -12.8528 -181.296 200.219 -129.394 PRESSAVG: 43650000 18.538 55.0896 -6.01419 55.0896 -29.1625 -41.7524 -6.01419 -41.7524 -1.95899 GPRESSAVG: 43650000 17.9889 53.8518 -5.2473 55.9859 -28.9906 -40.4481 -7.33537 -39.7977 -2.47018 TIMING: 43650000 CPU: 10027.6, 0.00850723/step Wall: 10027.6, 0.00850723/step, 15.0058 hours remaining, 3850.585938 MB of memory 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 1813.6509 10375.6527 6821.6973 77.8227 -67652.6505 -607.0381 0.0000 0.0000 21859.4893 -27311.3757 308.9552 -49170.8649 -27142.2174 309.1559 -333.1972 -307.9819 310972.4497 -4.1945 -4.4906 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43650000 PRESSURE: 43650500 382.7 -216.444 149.994 -216.444 142.458 -202.142 149.994 -202.142 171.423 GPRESSURE: 43650500 454.543 -154.445 22.2385 -404.231 184.234 -269.97 121.947 -223.535 115.383 PRESSAVG: 43650500 -50.6583 1.09905 -6.79293 1.09905 49.1911 -9.92218 -6.79293 -9.92218 -16.0633 GPRESSAVG: 43650500 -51.9609 3.16238 -7.53311 0.0127196 49.071 -11.5802 -5.06544 -10.5582 -15.9275 TIMING: 43650500 CPU: 10031.8, 0.00844923/step Wall: 10031.8, 0.00844923/step, 14.9023 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43650500 1841.0275 10342.0136 6730.2634 72.1823 -67326.9086 -586.5444 0.0000 0.0000 21784.8657 -27143.1005 307.9005 -48927.9662 -26976.2197 309.1207 232.1937 251.3866 312616.5514 -5.8435 -6.2725 PRESSURE: 43651000 312.101 -89.8827 25.3479 -89.8827 39.3605 -28.2266 25.3479 -28.2266 -94.9083 GPRESSURE: 43651000 345.293 -96.3749 -13.6242 -137.69 51.115 -124.416 -87.6135 86.9223 -131.497 PRESSAVG: 43651000 58.2062 -17.8815 47.5563 -17.8815 -75.8873 -1.58958 47.5563 -1.58958 -34.6388 GPRESSAVG: 43651000 59.9327 -18.8788 48.5503 -20.4415 -77.4318 -1.84563 45.2756 -1.4591 -34.2222 TIMING: 43651000 CPU: 10036.1, 0.00847427/step Wall: 10036.1, 0.00847427/step, 14.9453 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43651000 1782.4223 10407.1757 6817.8276 70.0216 -67477.8544 -718.5572 0.0000 0.0000 22059.7044 -27059.2599 311.7850 -49118.9643 -26884.1512 309.9843 85.5176 88.3037 312192.5554 -17.4399 -17.2404 LDB: ============= START OF LOAD BALANCING ============== 10038.9 LDB: ============== END OF LOAD BALANCING =============== 10038.9 LDB: =============== DONE WITH MIGRATION ================ 10038.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10039.2 LDB: Largest compute 2939 load 0.040976 is 13.6% of average load 0.301787 LDB: Average compute 0.010255 is 3.4% of average load 0.301787 LDB: TIME 10039.2 LOAD: AVG 0.301787 MAX 0.328043 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10039.2 LOAD: AVG 0.301787 MAX 0.328043 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10039.2 LOAD: AVG 0.301787 MAX 0.318272 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10039.2 LDB: =============== DONE WITH MIGRATION ================ 10039.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43651500 1100.19 -297.656 -178.641 -297.656 108.073 742.883 -178.641 742.883 -58.1138 GPRESSURE: 43651500 1050.99 -103.752 -107.178 -389.387 92.2872 736.646 -72.9601 487.391 26.869 PRESSAVG: 43651500 -5.19215 -0.888765 20.7323 -0.888765 13.2726 -16.1437 20.7323 -16.1437 -61.6266 GPRESSAVG: 43651500 -6.23037 -3.04197 20.9758 0.164974 14.1489 -15.761 18.5992 -19.7427 -61.7348 TIMING: 43651500 CPU: 10040.3, 0.0085013/step Wall: 10040.3, 0.0085013/step, 14.9918 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43651500 1917.6074 10315.5917 6793.0062 74.8077 -67922.5798 -347.8417 0.0000 0.0000 21923.9302 -27245.4782 309.8660 -49169.4084 -27071.7900 310.7084 383.3843 390.0494 311863.5077 -17.8487 -17.9388 PRESSURE: 43652000 219.766 -79.4419 139.356 -79.4419 -307.49 323.118 139.356 323.118 -52.4948 GPRESSURE: 43652000 87.8397 -135.641 34.4399 -300.623 -312.185 291.878 236.491 145.54 114.394 PRESSAVG: 43652000 29.4288 36.5075 -8.06248 36.5075 59.5501 -22.9173 -8.06248 -22.9173 20.2108 GPRESSAVG: 43652000 29.9431 38.5138 -6.96471 36.3385 58.4565 -21.3916 -10.0506 -21.3452 20.785 TIMING: 43652000 CPU: 10044.6, 0.00850915/step Wall: 10044.6, 0.00850915/step, 15.0045 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43652000 1839.4387 10423.6110 6775.7866 84.0740 -67843.4352 -560.4331 0.0000 0.0000 22047.5705 -27233.3875 311.6135 -49280.9579 -27061.4273 309.5182 -46.7397 -36.6506 311215.7964 36.3966 36.3949 PRESSURE: 43652500 184.199 66.5422 226.939 66.5422 468.033 -113.107 226.939 -113.107 811.477 GPRESSURE: 43652500 135.33 110.836 141.64 -23.6586 552.046 -118.89 290.865 -195.289 846.51 PRESSAVG: 43652500 25.1836 -15.5508 16.2877 -15.5508 -41.6939 -76.2647 16.2877 -76.2647 4.58291 GPRESSAVG: 43652500 24.6502 -19.1407 16.354 -16.3412 -41.2281 -76.4907 18.617 -75.0438 4.98327 TIMING: 43652500 CPU: 10048.8, 0.00848937/step Wall: 10048.8, 0.00848937/step, 14.9684 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43652500 1815.7843 10442.2504 6840.6302 76.3545 -67522.1463 -769.9803 0.0000 0.0000 21999.1014 -27118.0056 310.9284 -49117.1070 -26950.7259 310.1301 487.9032 511.2956 310670.1792 -3.9758 -3.8649 LDB: ============= START OF LOAD BALANCING ============== 10052.5 LDB: ============== END OF LOAD BALANCING =============== 10052.5 LDB: =============== DONE WITH MIGRATION ================ 10052.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10052.8 LDB: Largest compute 1480 load 0.041985 is 14.0% of average load 0.300656 LDB: Average compute 0.010256 is 3.4% of average load 0.300656 LDB: TIME 10052.8 LOAD: AVG 0.300656 MAX 0.322668 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10052.8 LOAD: AVG 0.300656 MAX 0.322668 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10052.8 LOAD: AVG 0.300656 MAX 0.316905 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10052.8 LDB: =============== DONE WITH MIGRATION ================ 10052.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43653000 -124.076 -201.987 -20.1655 -201.987 -234.113 -386.363 -20.1655 -386.363 133.675 GPRESSURE: 43653000 -36.0972 -324.791 -16.5301 -203.43 -186.859 -274.103 41.7487 -370.588 52.5354 PRESSAVG: 43653000 41.5269 11.382 33.7366 11.382 -55.8664 -34.6381 33.7366 -34.6381 -9.73786 GPRESSAVG: 43653000 42.8702 11.6359 35.0458 13.6867 -57.8242 -34.217 32.7006 -35.6459 -11.1218 TIMING: 43653000 CPU: 10053.1, 0.00850273/step Wall: 10053.1, 0.00850273/step, 14.9908 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43653000 1873.0805 10320.2010 6793.0283 94.3649 -67471.4333 -573.0503 0.0000 0.0000 21998.3804 -26965.4286 310.9182 -48963.8089 -26796.4769 311.1241 -74.8380 -56.8070 312175.6493 -8.0258 -8.6919 PRESSURE: 43653500 -54.35 83.7755 -170.211 83.7755 -267.764 227.946 -170.211 227.946 -103.073 GPRESSURE: 43653500 -79.2681 134.18 -240.046 -61.2736 -95.9102 299.031 -118.583 188.284 -165.437 PRESSAVG: 43653500 25.3576 75.802 11.8473 75.802 -33.0427 -52.1283 11.8473 -52.1283 32.7257 GPRESSAVG: 43653500 24.4155 76.4969 11.0222 74.962 -33.3313 -52.9607 10.6716 -53.0788 33.9032 TIMING: 43653500 CPU: 10057.3, 0.0084576/step Wall: 10057.3, 0.0084576/step, 14.9101 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43653500 1953.0343 10271.8110 6842.0816 75.8020 -67465.1414 -684.0467 0.0000 0.0000 21992.8664 -27013.5928 310.8403 -49006.4592 -26834.4579 311.6327 -141.7291 -113.5385 311559.3144 8.3469 8.3291 PRESSURE: 43654000 -305.758 132.052 83.7739 132.052 142.062 273.538 83.7739 273.538 -37.029 GPRESSURE: 43654000 -301.29 381.788 -12.6 39.3757 159.236 327.384 59.7843 142.074 -30.12 PRESSAVG: 43654000 -20.2992 67.0479 51.8569 67.0479 -30.0108 40.5988 51.8569 40.5988 -4.85602 GPRESSAVG: 43654000 -22.1599 70.956 52.9787 63.9016 -33.2501 41.0578 52.3459 43.1611 -5.60911 TIMING: 43654000 CPU: 10061.5, 0.00847012/step Wall: 10061.5, 0.00847012/step, 14.9309 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43654000 1889.4412 10260.5224 6807.6018 76.9648 -67667.0668 -592.0786 0.0000 0.0000 22104.9323 -27119.6827 312.4242 -49224.6150 -26941.8632 311.8446 -66.9086 -57.3915 310966.9303 -18.3886 -20.3397 LDB: ============= START OF LOAD BALANCING ============== 10066.1 LDB: ============== END OF LOAD BALANCING =============== 10066.1 LDB: =============== DONE WITH MIGRATION ================ 10066.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10066.4 LDB: Largest compute 103 load 0.042413 is 14.1% of average load 0.300581 LDB: Average compute 0.010238 is 3.4% of average load 0.300581 LDB: TIME 10066.4 LOAD: AVG 0.300581 MAX 0.325457 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10066.4 LOAD: AVG 0.300581 MAX 0.325457 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10066.4 LOAD: AVG 0.300581 MAX 0.316798 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10066.4 LDB: =============== DONE WITH MIGRATION ================ 10066.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43654500 -236.704 -206.06 370.193 -206.06 -45.9012 -87.7893 370.193 -87.7893 -239.808 GPRESSURE: 43654500 -151.24 -146.167 381.474 -162.398 -21.7632 -175.877 314.637 -67.4082 -276.493 PRESSAVG: 43654500 54.7429 24.1063 -19.0365 24.1063 -63.7301 24.7377 -19.0365 24.7377 38.1229 GPRESSAVG: 43654500 55.8508 21.0318 -18.9524 25.1121 -63.8186 24.4418 -18.8841 25.4495 37.3461 TIMING: 43654500 CPU: 10065.8, 0.00856274/step Wall: 10065.8, 0.00856274/step, 15.093 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43654500 1836.6332 10293.6590 6814.7448 90.1503 -67700.8054 -655.1188 0.0000 0.0000 21888.3528 -27432.3840 309.3631 -49320.7368 -27260.6653 310.9373 -174.1380 -149.8321 312169.8463 9.7119 9.7928 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: 43655000 390.59 312.664 -226.949 312.664 379.623 13.5923 -226.949 13.5923 495.588 GPRESSURE: 43655000 484.253 278.59 -190.573 146.376 492.938 107.453 -123.529 -90.9778 365.604 PRESSAVG: 43655000 103.676 57.2499 -6.12946 57.2499 -82.6233 15.7533 -6.12946 15.7533 0.759629 GPRESSAVG: 43655000 105.222 58.6457 -4.14815 58.2578 -82.1947 16.0798 -4.00308 16.8925 2.13192 TIMING: 43655000 CPU: 10070.1, 0.00850146/step Wall: 10070.1, 0.00850146/step, 14.9838 hours remaining, 3850.585938 MB of memory 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 1881.3709 10384.7784 6805.0624 75.3447 -67856.1673 -494.1105 0.0000 0.0000 21827.3825 -27376.3388 308.5014 -49203.7213 -27205.7627 309.1889 421.9336 447.5982 311191.0622 7.2709 8.3865 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43655000 PRESSURE: 43655500 1458.62 -41.7843 68.1873 -41.7843 -437.303 443.636 68.1873 443.636 821.005 GPRESSURE: 43655500 1488.31 69.6898 261.432 -157.578 -236.666 328.554 -231.669 421.426 663.849 PRESSAVG: 43655500 40.8226 39.1963 -14.3008 39.1963 -44.8445 35.3431 -14.3008 35.3431 17.6364 GPRESSAVG: 43655500 40.5516 37.9415 -12.3612 36.0894 -44.7122 35.7822 -17.4176 33.2784 17.4997 TIMING: 43655500 CPU: 10074.3, 0.00849496/step Wall: 10074.3, 0.00849496/step, 14.9712 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43655500 1839.6580 10295.2086 6789.7397 85.3961 -68046.0036 -494.5000 0.0000 0.0000 21957.1320 -27573.3693 310.3353 -49530.5013 -27395.4335 309.8832 614.1077 638.4971 309906.3100 4.5382 4.4464 LDB: ============= START OF LOAD BALANCING ============== 10079.7 LDB: ============== END OF LOAD BALANCING =============== 10079.7 LDB: =============== DONE WITH MIGRATION ================ 10079.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10080 LDB: Largest compute 1378 load 0.039187 is 13.1% of average load 0.299281 LDB: Average compute 0.010223 is 3.4% of average load 0.299281 LDB: TIME 10080 LOAD: AVG 0.299281 MAX 0.326037 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10080 LOAD: AVG 0.299281 MAX 0.326037 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10080 LOAD: AVG 0.299281 MAX 0.315684 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10080 LDB: =============== DONE WITH MIGRATION ================ 10080 Info: useSync: 1 useProxySync: 0 PRESSURE: 43656000 -143.109 89.9188 281.787 89.9188 -300.901 -252.057 281.787 -252.057 341.062 GPRESSURE: 43656000 -2.767 60.6638 288.653 147.405 -370.035 -106.696 139.22 -325.373 288.01 PRESSAVG: 43656000 66.1 63.5177 -36.4984 63.5177 -75.9793 8.78657 -36.4984 8.78657 16.6036 GPRESSAVG: 43656000 67.6139 63.6757 -38.6352 63.3444 -75.3148 7.53297 -34.9088 8.93779 19.278 TIMING: 43656000 CPU: 10078.5, 0.00848958/step Wall: 10078.5, 0.00848958/step, 14.9605 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43656000 1881.1193 10241.1400 6860.3966 84.1787 -67837.3512 -591.2908 0.0000 0.0000 21853.7016 -27508.1058 308.8734 -49361.8074 -27331.6384 309.8623 -34.3158 -28.2640 311425.4065 2.2414 3.8590 PRESSURE: 43656500 -418.5 106.473 47.8831 106.473 193.916 60.5023 47.8831 60.5023 -322.417 GPRESSURE: 43656500 -367.656 106.523 53.8935 -5.65836 128.261 166.825 134.952 -85.0605 -226.227 PRESSAVG: 43656500 21.0599 4.75871 5.76163 4.75871 -30.021 45.7603 5.76163 45.7603 2.16447 GPRESSAVG: 43656500 20.8172 1.67306 5.61852 6.43752 -32.9631 50.3379 6.36126 45.4917 2.65695 TIMING: 43656500 CPU: 10082.8, 0.00842123/step Wall: 10082.8, 0.00842123/step, 14.8389 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43656500 1877.8739 10420.0184 6858.0764 74.7526 -67888.8562 -575.2425 0.0000 0.0000 21926.6473 -27306.7300 309.9044 -49233.3773 -27140.8916 309.5187 -182.3338 -155.2074 312470.2627 -2.2655 -3.1630 PRESSURE: 43657000 150.933 -227.602 -424.298 -227.602 573.194 -181.293 -424.298 -181.293 -575.531 GPRESSURE: 43657000 112.03 -190.87 -321.46 -75.4973 702.014 -125.431 -416.275 -273.523 -564.399 PRESSAVG: 43657000 -59.337 -50.1478 7.21423 -50.1478 127.306 66.9613 7.21423 66.9613 0.277639 GPRESSAVG: 43657000 -58.3092 -50.4535 7.69276 -49.7183 128.44 66.6061 8.08975 69.0794 -0.44047 TIMING: 43657000 CPU: 10087, 0.0084438/step Wall: 10087, 0.0084438/step, 14.8775 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43657000 1820.2324 10349.9724 6845.8752 76.8931 -67940.0099 -458.8380 0.0000 0.0000 22011.1201 -27294.7547 311.0983 -49305.8747 -27112.6529 310.5324 49.5322 83.2146 311305.5339 22.7490 23.2303 PRESSURE: 43657500 -378.312 -5.38658 407.349 -5.38658 -131.403 286.508 407.349 286.508 -170.471 GPRESSURE: 43657500 -233.164 53.3523 192.363 -239.483 -168.782 119.306 384.776 126.336 -242.179 PRESSAVG: 43657500 39.035 4.21209 8.43832 4.21209 -2.79633 109.837 8.43832 109.837 -17.023 GPRESSAVG: 43657500 39.0314 5.95238 7.74942 5.71939 -1.77465 109.66 10.8557 106.713 -17.3537 TIMING: 43657500 CPU: 10091.2, 0.00847753/step Wall: 10091.2, 0.00847753/step, 14.9358 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43657500 1883.5485 10355.5300 6739.0810 78.9889 -67818.3958 -629.4256 0.0000 0.0000 21806.1444 -27584.5286 308.2012 -49390.6730 -27420.0839 309.8356 -226.7286 -214.7084 311613.8404 6.4052 6.6344 LDB: ============= START OF LOAD BALANCING ============== 10093.2 LDB: ============== END OF LOAD BALANCING =============== 10093.2 LDB: =============== DONE WITH MIGRATION ================ 10093.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10093.5 LDB: Largest compute 121 load 0.039846 is 13.3% of average load 0.300172 LDB: Average compute 0.010215 is 3.4% of average load 0.300172 LDB: TIME 10093.5 LOAD: AVG 0.300172 MAX 0.332098 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10093.5 LOAD: AVG 0.300172 MAX 0.332098 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10093.5 LOAD: AVG 0.300172 MAX 0.316277 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10093.5 LDB: =============== DONE WITH MIGRATION ================ 10093.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43658000 209.531 -14.2158 -200.196 -14.2158 82.1116 -227.46 -200.196 -227.46 511.354 GPRESSURE: 43658000 367.132 -28.8286 -211.403 -55.8162 138.507 42.8741 -348.503 -275.145 419.129 PRESSAVG: 43658000 -27.1584 -0.713827 -22.4646 -0.713828 30.2004 5.91594 -22.4646 5.91594 -42.6997 GPRESSAVG: 43658000 -26.1506 -0.840147 -22.8061 -1.72479 30.0967 6.98141 -24.9042 5.46065 -44.0937 TIMING: 43658000 CPU: 10095.5, 0.00848218/step Wall: 10095.5, 0.00848218/step, 14.9428 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43658000 1815.9263 10297.3168 6756.0191 78.9820 -67788.9578 -509.1762 0.0000 0.0000 21786.7447 -27563.1452 307.9271 -49349.8899 -27394.0254 308.1040 267.6656 308.2560 311542.9161 -13.2192 -13.3826 PRESSURE: 43658500 132.399 118.945 187.475 118.945 -175.586 73.6478 187.475 73.6478 -32.6879 GPRESSURE: 43658500 89.7803 57.78 67.8752 -17.5559 -138.333 134.358 221.405 15.5544 -16.7858 PRESSAVG: 43658500 -0.211459 16.8515 -110.497 16.8515 21.1137 27.556 -110.497 27.556 33.3252 GPRESSAVG: 43658500 0.5578 17.827 -110.047 18.4029 19.0355 24.0469 -111.698 28.7463 33.5903 TIMING: 43658500 CPU: 10099.7, 0.00849202/step Wall: 10099.7, 0.00849202/step, 14.9589 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43658500 1855.3225 10246.0744 6731.1664 76.5002 -67572.2486 -700.8247 0.0000 0.0000 21988.1321 -27375.8776 310.7734 -49364.0097 -27205.7290 309.0416 -25.2917 -21.7794 312134.4568 18.0758 17.7279 PRESSURE: 43659000 -210.446 -281.498 -395.673 -281.498 -278.334 199.555 -395.673 199.555 -157.107 GPRESSURE: 43659000 -220.66 -259.251 -357.822 -191.265 -222.071 120.936 -360.857 271.505 -84.491 PRESSAVG: 43659000 19.9722 -22.2524 -76.6661 -22.2524 24.3239 -66.0311 -76.6661 -66.0311 22.3835 GPRESSAVG: 43659000 20.1917 -21.8904 -76.5781 -22.3793 25.2767 -65.0168 -76.8595 -69.353 22.0983 TIMING: 43659000 CPU: 10103.9, 0.00847024/step Wall: 10103.9, 0.00847024/step, 14.9194 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43659000 1834.6699 10325.0649 6746.9249 81.5936 -67439.7714 -685.4710 0.0000 0.0000 21842.7083 -27294.2809 308.7180 -49136.9892 -27118.0985 309.6497 -215.2954 -175.7406 312250.7878 22.2265 22.5222 LDB: ============= START OF LOAD BALANCING ============== 10106.8 LDB: ============== END OF LOAD BALANCING =============== 10106.8 LDB: =============== DONE WITH MIGRATION ================ 10106.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10107.1 LDB: Largest compute 2882 load 0.043324 is 14.4% of average load 0.300079 LDB: Average compute 0.010232 is 3.4% of average load 0.300079 LDB: TIME 10107.1 LOAD: AVG 0.300079 MAX 0.328815 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10107.1 LOAD: AVG 0.300079 MAX 0.328815 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10107.1 LOAD: AVG 0.300079 MAX 0.31596 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10107.1 LDB: =============== DONE WITH MIGRATION ================ 10107.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43659500 -431.369 -388.02 602.627 -388.02 -627.009 -195.171 602.627 -195.171 -742.548 GPRESSURE: 43659500 -430.904 -250.067 562.744 -114.43 -527.275 -122.431 475.965 -97.926 -689.809 PRESSAVG: 43659500 79.2062 52.264 -39.9916 52.264 -14.4637 -20.3137 -39.9916 -20.3137 -19.6104 GPRESSAVG: 43659500 77.9449 54.035 -38.4708 51.115 -13.6326 -18.7385 -40.67 -20.9791 -17.6946 TIMING: 43659500 CPU: 10108.2, 0.00852197/step Wall: 10108.2, 0.00852197/step, 15.0093 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43659500 1867.4997 10369.8830 6838.0293 93.8314 -67501.0828 -746.4239 0.0000 0.0000 21716.2791 -27361.9843 306.9311 -49078.2634 -27203.9454 309.4003 -600.3090 -549.3292 312731.7252 15.0440 15.5392 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 -556.564 220.885 -63.3782 220.885 -254.09 -74.1288 -63.3782 -74.1288 -65.7003 GPRESSURE: 43660000 -467.669 178.585 148.996 232.996 -261.36 -111.144 -126.156 -17.2115 -64.064 PRESSAVG: 43660000 21.9832 8.12617 -64.5816 8.12617 -61.0844 -36.2389 -64.5816 -36.2389 -5.11122 GPRESSAVG: 43660000 21.5694 10.1812 -66.4668 8.72496 -58.9387 -36.8505 -63.4295 -37.9837 -5.00361 TIMING: 43660000 CPU: 10112.4, 0.00846187/step Wall: 10112.4, 0.00846187/step, 14.9023 hours remaining, 3850.585938 MB of memory 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 1864.8811 10319.4653 6792.2588 78.7912 -67521.3990 -637.4488 0.0000 0.0000 21848.8828 -27254.5686 308.8053 -49103.4514 -27076.9662 310.1385 -292.1182 -264.3642 312551.9015 -14.7375 -14.1243 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43660000 PRESSURE: 43660500 -342.345 70.9064 212.376 70.9064 -379.439 -17.8323 212.376 -17.8323 -331.152 GPRESSURE: 43660500 -247.836 155.343 168.523 159.163 -299.648 9.77483 207.914 -17.6286 -447.211 PRESSAVG: 43660500 -49.9801 -18.3552 59.1015 -18.3552 33.2611 -5.00279 59.1015 -5.00279 -4.48615 GPRESSAVG: 43660500 -49.3431 -19.7416 60.3092 -18.2205 34.7582 -5.1223 61.0144 -5.99735 -4.39243 TIMING: 43660500 CPU: 10116.7, 0.00857702/step Wall: 10116.7, 0.00857702/step, 15.1039 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43660500 1868.6269 10277.8445 6827.7427 84.4389 -67413.0349 -628.0864 0.0000 0.0000 21700.9429 -27281.5254 306.7144 -48982.4683 -27113.6817 309.7112 -350.9787 -331.5653 312086.2356 -7.0684 -6.3258 LDB: ============= START OF LOAD BALANCING ============== 10120.4 LDB: ============== END OF LOAD BALANCING =============== 10120.4 LDB: =============== DONE WITH MIGRATION ================ 10120.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10120.7 LDB: Largest compute 98 load 0.041158 is 13.7% of average load 0.299804 LDB: Average compute 0.010232 is 3.4% of average load 0.299804 LDB: TIME 10120.7 LOAD: AVG 0.299804 MAX 0.330307 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10120.7 LOAD: AVG 0.299804 MAX 0.330307 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10120.7 LOAD: AVG 0.299804 MAX 0.316207 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10120.7 LDB: =============== DONE WITH MIGRATION ================ 10120.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43661000 -474.519 -239.057 236.562 -239.057 365.191 -70.7199 236.562 -70.7199 95.75 GPRESSURE: 43661000 -195.73 -115.679 201.007 -114.695 195.449 -43.7407 195.405 77.8959 63.3382 PRESSAVG: 43661000 -43.2678 -26.092 -24.6098 -26.092 -24.519 69.598 -24.6098 69.598 -22.1429 GPRESSAVG: 43661000 -44.0309 -24.9339 -25.2544 -26.6999 -24.4801 69.5344 -25.3479 69.3434 -25.6363 TIMING: 43661000 CPU: 10121, 0.00855359/step Wall: 10121, 0.0085536/step, 15.0615 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43661000 1907.8604 10374.1810 6832.7808 89.4275 -67688.0590 -557.7248 0.0000 0.0000 21924.0852 -27117.4490 309.8682 -49041.5341 -26944.9662 309.5189 -4.5262 21.0191 311182.8556 -29.9766 -31.3824 PRESSURE: 43661500 -427.75 -5.34954 -129.036 -5.34954 35.2102 -57.8686 -129.036 -57.8686 -57.9379 GPRESSURE: 43661500 -186.269 24.493 -85.3059 -53.1538 -64.9958 117.622 -163.085 -10.811 -212.096 PRESSAVG: 43661500 4.69926 5.248 4.25041 5.248 6.04865 61.102 4.25041 61.102 -6.32904 GPRESSAVG: 43661500 5.6649 2.44576 4.00852 5.9011 4.6193 61.8753 4.83056 60.2208 -6.85414 TIMING: 43661500 CPU: 10125.2, 0.00849388/step Wall: 10125.2, 0.00849388/step, 14.9551 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43661500 1891.8146 10452.6728 6864.9397 91.6288 -67790.5609 -534.4376 0.0000 0.0000 22024.1759 -26999.7667 311.2828 -49023.9426 -26831.2007 310.6663 -150.1592 -154.4535 311463.3573 1.4730 1.1434 PRESSURE: 43662000 191.438 -247.986 -149.365 -247.986 186.707 197.431 -149.365 197.431 -174.955 GPRESSURE: 43662000 141.788 -233.141 -194.581 -315.459 296.836 123.857 -84.1911 126.138 -124.9 PRESSAVG: 43662000 -0.403053 30.7983 -16.4087 30.7983 4.50176 9.22555 -16.4087 9.22555 15.6925 GPRESSAVG: 43662000 1.58252 32.7205 -17.3843 28.4149 5.06554 7.69546 -17.4994 10.1892 16.2732 TIMING: 43662000 CPU: 10129.5, 0.0084913/step Wall: 10129.5, 0.0084913/step, 14.9494 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43662000 1961.1406 10335.3613 6816.2768 94.3334 -67796.0284 -554.0622 0.0000 0.0000 21978.1653 -27164.8132 310.6325 -49142.9785 -26981.4154 311.4451 67.7300 104.5744 311919.3481 6.5971 7.6404 LDB: ============= START OF LOAD BALANCING ============== 10134 LDB: ============== END OF LOAD BALANCING =============== 10134 LDB: =============== DONE WITH MIGRATION ================ 10134 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10134.3 LDB: Largest compute 2882 load 0.044714 is 14.9% of average load 0.300190 LDB: Average compute 0.010212 is 3.4% of average load 0.300190 LDB: TIME 10134.3 LOAD: AVG 0.30019 MAX 0.32704 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10134.3 LOAD: AVG 0.30019 MAX 0.32704 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10134.4 LOAD: AVG 0.30019 MAX 0.316294 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10134.4 LDB: =============== DONE WITH MIGRATION ================ 10134.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43662500 -13.5821 -9.03907 -427.119 -9.03907 155.678 259.971 -427.119 259.971 16.7996 GPRESSURE: 43662500 149.329 62.5842 -452.667 -143.386 73.3611 47.0814 -87.8934 357.718 -9.34148 PRESSAVG: 43662500 28.9821 -35.0111 -46.6126 -35.0111 10.853 56.3605 -46.6126 56.3605 -19.413 GPRESSAVG: 43662500 30.7716 -35.8622 -47.5607 -33.1207 11.4215 56.1383 -45.2639 57.6624 -21.0157 TIMING: 43662500 CPU: 10133.7, 0.00850899/step Wall: 10133.7, 0.00850899/step, 14.9794 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43662500 1875.5933 10260.8527 6820.9565 73.0428 -67811.6184 -494.6931 0.0000 0.0000 21895.4599 -27380.4063 309.4636 -49275.8661 -27212.6461 310.4849 52.9653 71.1161 311227.1516 6.8074 7.0591 PRESSURE: 43663000 934.263 363.357 9.0198 363.357 -233.095 -102.765 9.0198 -102.765 -23.3411 GPRESSURE: 43663000 922.55 412.35 71.4565 235.503 -173.737 -89.4224 -60.1601 -212.27 -34.521 PRESSAVG: 43663000 28.3631 52.2286 -18.7941 52.2286 -19.1501 -16.9258 -18.7941 -16.9258 5.73967 GPRESSAVG: 43663000 25.8429 50.8146 -19.5863 51.6397 -18.7172 -17.3897 -21.4667 -17.7734 5.33731 TIMING: 43663000 CPU: 10138, 0.00849875/step Wall: 10138, 0.00849875/step, 14.9602 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43663000 1933.9721 10392.1443 6837.6662 83.4286 -67975.4160 -451.0673 0.0000 0.0000 21985.9508 -27193.3214 310.7426 -49179.2722 -27023.5507 311.0162 225.9421 238.0974 312277.8563 4.9842 4.1543 PRESSURE: 43663500 -182.794 192.253 99.628 192.253 -39.2634 121.504 99.628 121.504 -259.824 GPRESSURE: 43663500 -71.2512 129.215 261.788 125.99 -55.1672 78.8721 102.811 182.167 -347.327 PRESSAVG: 43663500 -31.8585 56.3847 -23.0109 56.3847 63.024 -12.6177 -23.0109 -12.6177 13.0583 GPRESSAVG: 43663500 -31.3565 58.3557 -21.105 55.3264 63.1363 -12.9523 -22.3145 -12.6211 13.5718 TIMING: 43663500 CPU: 10142.2, 0.00850516/step Wall: 10142.2, 0.00850516/step, 14.9703 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43663500 1929.3634 10398.1736 6845.2668 80.4155 -68052.8024 -315.4232 0.0000 0.0000 21870.3313 -27244.6750 309.1084 -49115.0062 -27078.6708 309.7673 -160.6270 -157.9150 312392.9844 14.7413 15.1172 LDB: ============= START OF LOAD BALANCING ============== 10147.6 LDB: ============== END OF LOAD BALANCING =============== 10147.6 LDB: =============== DONE WITH MIGRATION ================ 10147.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10148 LDB: Largest compute 2882 load 0.044456 is 14.8% of average load 0.300649 LDB: Average compute 0.010262 is 3.4% of average load 0.300649 LDB: TIME 10148 LOAD: AVG 0.300649 MAX 0.322853 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10148 LOAD: AVG 0.300649 MAX 0.322853 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10148 LOAD: AVG 0.300649 MAX 0.316891 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10148 LDB: =============== DONE WITH MIGRATION ================ 10148 Info: useSync: 1 useProxySync: 0 PRESSURE: 43664000 -64.7296 162.813 -400.632 162.813 -804.456 -41.4428 -400.632 -41.4428 -264.083 GPRESSURE: 43664000 -302.645 24.3611 -232.767 255.308 -540.486 133.955 -247.978 -125.449 -204.37 PRESSAVG: 43664000 -2.74179 4.75693 1.5892 4.75693 -5.64278 -24.9961 1.5892 -24.9961 24.0888 GPRESSAVG: 43664000 -2.05657 2.98144 1.21779 5.88458 -5.76226 -25.0799 1.7169 -24.2229 23.3476 TIMING: 43664000 CPU: 10146.5, 0.00857896/step Wall: 10146.5, 0.00857896/step, 15.099 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43664000 1868.0511 10263.4991 6856.4645 84.6026 -67752.5533 -514.2364 0.0000 0.0000 21889.3138 -27304.8587 309.3767 -49194.1725 -27122.6943 310.0370 -377.7561 -349.1674 311702.6432 5.2347 5.1763 PRESSURE: 43664500 109.365 31.736 296.938 31.736 -288.429 -16.9967 296.938 -16.9967 178.167 GPRESSURE: 43664500 249.585 117.503 200.919 48.3456 -249.432 117.285 287.311 87.5484 3.53532 PRESSAVG: 43664500 27.8067 68.7583 -58.9996 68.7583 -5.1925 28.1969 -58.9996 28.1969 5.53265 GPRESSAVG: 43664500 24.9517 68.6785 -58.6545 68.9823 -4.12327 30.9118 -56.6292 26.825 5.34247 TIMING: 43664500 CPU: 10150.8, 0.00844973/step Wall: 10150.8, 0.00844973/step, 14.8703 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43664500 1902.1787 10408.8306 6851.3361 67.2488 -67965.4636 -488.6912 0.0000 0.0000 21946.5166 -27278.0439 310.1852 -49224.5606 -27105.0380 309.7536 -0.2991 1.2294 311870.3446 9.3823 8.7236 WRITING COORDINATES TO DCD FILE AT STEP 43665000 WRITING COORDINATES TO RESTART FILE AT STEP 43665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43665000 393.912 15.9177 -207.734 15.9177 -194.961 -133.216 -207.734 -133.216 -479.893 GPRESSURE: 43665000 391.314 -95.494 -124.416 139.297 -155.853 -65.3739 -219.915 -57.5729 -406.719 PRESSAVG: 43665000 57.489 2.40045 5.12434 2.40045 -29.755 12.9746 5.12434 12.9746 18.9879 GPRESSAVG: 43665000 57.0258 3.66805 5.05496 1.61749 -28.4374 11.2473 4.2016 13.5917 21.3987 TIMING: 43665000 CPU: 10155.1, 0.0086476/step Wall: 10155.1, 0.0086476/step, 15.2174 hours remaining, 3850.585938 MB of memory 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 1802.2682 10290.1714 6841.8629 89.2746 -67689.6321 -621.0134 0.0000 0.0000 21672.4896 -27614.5788 306.3122 -49287.0684 -27442.0991 308.4285 -93.6475 -57.0861 312746.8150 15.5740 16.6623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43665000 PRESSURE: 43665500 68.6563 -319.505 504.342 -319.505 201.528 -92.6064 504.342 -92.6064 224.89 GPRESSURE: 43665500 99.3716 -329.843 467.868 -221.432 195.238 -12.7814 316.356 -37.2954 263.879 PRESSAVG: 43665500 -31.2704 -7.40482 -24.5764 -7.40482 -14.0961 58.9908 -24.5764 58.9908 4.30141 GPRESSAVG: 43665500 -30.7246 -9.10136 -24.5845 -7.67549 -14.7648 59.8013 -23.0625 56.1836 5.53185 TIMING: 43665500 CPU: 10159.4, 0.00859736/step Wall: 10159.4, 0.00859736/step, 15.1278 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43665500 1855.2113 10420.6560 6822.0605 85.1628 -67846.1061 -605.1627 0.0000 0.0000 21943.6155 -27324.5628 310.1442 -49268.1783 -27155.2246 308.0618 165.0246 186.1627 311877.5932 -13.6884 -13.3192 LDB: ============= START OF LOAD BALANCING ============== 10161.4 LDB: ============== END OF LOAD BALANCING =============== 10161.4 LDB: =============== DONE WITH MIGRATION ================ 10161.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10161.7 LDB: Largest compute 1392 load 0.039236 is 13.0% of average load 0.301106 LDB: Average compute 0.010221 is 3.4% of average load 0.301106 LDB: TIME 10161.7 LOAD: AVG 0.301106 MAX 0.330092 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10161.7 LOAD: AVG 0.301106 MAX 0.330092 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10161.7 LOAD: AVG 0.301106 MAX 0.317373 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10161.7 LDB: =============== DONE WITH MIGRATION ================ 10161.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43666000 111.784 166.869 66.7319 166.869 161.265 286.617 66.7319 286.617 141.475 GPRESSURE: 43666000 140.974 267.278 86.342 39.0798 252.585 261.464 -75.1591 213.634 105.574 PRESSAVG: 43666000 8.55376 -8.01376 32.0248 -8.01376 -37.926 25.6972 32.0248 25.6972 -14.5437 GPRESSAVG: 43666000 6.50102 -8.36655 32.8693 -8.43233 -38.6694 25.1295 30.1319 25.5473 -15.2788 TIMING: 43666000 CPU: 10163.6, 0.00853499/step Wall: 10163.6, 0.00853499/step, 15.0168 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43666000 1848.0225 10456.6114 6797.9606 87.5639 -67934.4068 -457.0931 0.0000 0.0000 22006.6098 -27194.7318 311.0346 -49201.3416 -27022.6219 309.4661 138.1747 166.3778 312438.0643 -14.6387 -15.8157 PRESSURE: 43666500 686.997 386.019 -230.149 386.019 292.141 469.098 -230.149 469.098 -28.6533 GPRESSURE: 43666500 536.005 239.22 -89.0765 575.274 313.753 464.924 -80.5888 385.116 102.18 PRESSAVG: 43666500 35.9641 -36.4347 -13.4027 -36.4347 -59.0482 0.925441 -13.4027 0.925441 0.561501 GPRESSAVG: 43666500 33.8739 -35.0755 -11.8282 -33.7979 -58.3296 -0.298618 -14.4418 -0.382274 0.499288 TIMING: 43666500 CPU: 10167.9, 0.00848541/step Wall: 10167.9, 0.00848541/step, 14.9284 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43666500 1829.3304 10343.8137 6858.3032 85.6121 -67816.1142 -481.9656 0.0000 0.0000 22088.4823 -27092.5381 312.1917 -49181.0205 -26911.6589 310.2275 316.8284 317.3126 311255.3727 -7.5075 -7.9855 PRESSURE: 43667000 -57.9454 -141.875 -252.303 -141.875 450.137 5.54787 -252.303 5.54787 -46.9454 GPRESSURE: 43667000 -40.3441 -153.741 -298.013 -173.121 344.196 168.591 -137.123 34.2453 83.6484 PRESSAVG: 43667000 58.6704 -41.459 -3.32039 -41.459 -6.78829 103.352 -3.32039 103.352 -1.82084 GPRESSAVG: 43667000 58.0922 -39.5448 -4.33046 -40.5204 -6.12651 104.672 -1.75134 105.161 -2.499 TIMING: 43667000 CPU: 10172.1, 0.00846803/step Wall: 10172.1, 0.00846803/step, 14.8967 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43667000 1901.9794 10363.6633 6828.1167 82.1020 -67645.2475 -612.2044 0.0000 0.0000 21983.8351 -27097.7555 310.7127 -49081.5906 -26924.0045 311.4075 115.0820 129.1667 312920.8855 16.6871 16.4889 LDB: ============= START OF LOAD BALANCING ============== 10174.9 LDB: ============== END OF LOAD BALANCING =============== 10174.9 LDB: =============== DONE WITH MIGRATION ================ 10174.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10175.3 LDB: Largest compute 89 load 0.041697 is 13.9% of average load 0.299586 LDB: Average compute 0.010216 is 3.4% of average load 0.299586 LDB: TIME 10175.3 LOAD: AVG 0.299586 MAX 0.32536 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10175.3 LOAD: AVG 0.299586 MAX 0.32536 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10175.3 LOAD: AVG 0.299586 MAX 0.31557 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10175.3 LDB: =============== DONE WITH MIGRATION ================ 10175.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43667500 -427.615 -165.524 -123.912 -165.524 13.4779 -347.012 -123.912 -347.012 132.247 GPRESSURE: 43667500 -397.791 -67.7087 -63.7291 -196.803 16.9567 -216.796 -357.735 -375.081 139.335 PRESSAVG: 43667500 47.4488 7.90196 -32.8597 7.90196 -3.71691 -3.85114 -32.8597 -3.85114 -19.1555 GPRESSAVG: 43667500 49.4177 7.5101 -31.3877 6.78102 -2.61157 -4.14959 -29.8193 -6.18015 -19.1172 TIMING: 43667500 CPU: 10176.4, 0.0085448/step Wall: 10176.4, 0.0085448/step, 15.0305 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43667500 1890.6350 10265.2132 6792.4714 92.8279 -67981.5912 -417.8071 0.0000 0.0000 22133.5539 -27224.6968 312.8287 -49358.2507 -27046.6929 311.1232 -93.9632 -80.4997 311232.9648 8.1921 9.2296 PRESSURE: 43668000 -29.4022 156.799 278.514 156.799 -174.58 79.3929 278.514 79.3929 -415.01 GPRESSURE: 43668000 -42.0969 19.9177 541.193 71.1942 -172.214 81.0912 252.228 107.815 -318.031 PRESSAVG: 43668000 87.196 58.8598 21.774 58.8598 -36.265 -30.503 21.774 -30.503 -32.0727 GPRESSAVG: 43668000 86.9698 57.3712 20.871 57.4057 -35.7814 -31.2894 21.2997 -29.5465 -31.0214 TIMING: 43668000 CPU: 10180.7, 0.00857883/step Wall: 10180.7, 0.00857883/step, 15.0892 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43668000 1836.9296 10243.5141 6783.4498 85.5070 -67661.3521 -642.0131 0.0000 0.0000 22094.9457 -27259.0190 312.2831 -49353.9647 -27080.0271 310.1838 -206.3308 -177.4473 311746.2472 6.2861 6.7223 PRESSURE: 43668500 238.185 -160.953 70.0694 -160.953 523.098 -158.363 70.0694 -158.363 -269.716 GPRESSURE: 43668500 202.568 19.049 142.307 154.546 435.38 -284.696 36.0291 -276.518 -87.7394 PRESSAVG: 43668500 8.20053 16.2041 4.31569 16.2041 5.03634 3.51946 4.31569 3.51946 36.6385 GPRESSAVG: 43668500 6.88958 15.1655 4.67301 17.9051 3.82563 3.48564 4.49744 3.91764 36.9734 TIMING: 43668500 CPU: 10185, 0.008651/step Wall: 10185, 0.008651/step, 15.2149 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43668500 1802.5616 10352.6723 6798.3166 73.7816 -67855.9572 -512.9126 0.0000 0.0000 21882.1008 -27459.4369 309.2748 -49341.5377 -27278.5461 310.2808 163.8554 183.4028 311201.7154 16.6251 15.8962 LDB: ============= START OF LOAD BALANCING ============== 10188.7 LDB: ============== END OF LOAD BALANCING =============== 10188.7 LDB: =============== DONE WITH MIGRATION ================ 10188.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10189.1 LDB: Largest compute 2882 load 0.040404 is 13.5% of average load 0.300314 LDB: Average compute 0.010238 is 3.4% of average load 0.300314 LDB: TIME 10189.1 LOAD: AVG 0.300314 MAX 0.336366 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10189.1 LOAD: AVG 0.300314 MAX 0.336366 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10189.1 LOAD: AVG 0.300314 MAX 0.316778 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10189.1 LDB: =============== DONE WITH MIGRATION ================ 10189.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43669000 382.077 -139.862 10.5769 -139.862 -333.054 0.888035 10.5769 0.888035 224.581 GPRESSURE: 43669000 484.897 20.2281 182.085 -28.7951 -426.207 61.3666 -131.688 6.87768 216.513 PRESSAVG: 43669000 35.004 -10.9699 1.88664 -10.9699 -0.184269 74.8875 1.88664 74.8875 9.88014 GPRESSAVG: 43669000 35.1786 -9.0927 2.46795 -13.0213 2.04366 75.3595 2.0966 74.5141 9.94283 TIMING: 43669000 CPU: 10189.3, 0.00854916/step Wall: 10189.3, 0.00854916/step, 15.0346 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43669000 1895.1827 10283.1677 6866.0114 79.4795 -68025.7152 -496.5662 0.0000 0.0000 22145.0846 -27253.3553 312.9917 -49398.4400 -27078.4570 309.6998 91.2013 91.7346 311549.6894 14.8999 15.7217 PRESSURE: 43669500 398.679 -610.196 491.837 -610.196 213.365 -287.342 491.837 -287.342 338.252 GPRESSURE: 43669500 484.431 -392.693 389.708 -505.125 308.06 -220.151 439.296 -274.259 270.974 PRESSAVG: 43669500 41.539 65.1862 -56.5503 65.1862 -4.50512 75.9083 -56.5503 75.9083 2.84049 GPRESSAVG: 43669500 39.9735 65.2296 -57.0275 67.0781 -4.13708 77.0828 -58.1823 74.6075 3.62263 TIMING: 43669500 CPU: 10193.5, 0.00848563/step Wall: 10193.5, 0.00848563/step, 14.9217 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43669500 1898.7773 10340.4878 6847.5562 97.3771 -67918.5973 -571.2241 0.0000 0.0000 22032.9650 -27272.6580 311.4071 -49305.6229 -27098.9551 310.4630 316.7653 354.4884 311571.5338 13.2915 13.1530 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 -366.573 -530.625 21.5533 -530.625 508.646 -216.217 21.5533 -216.217 -700.696 GPRESSURE: 43670000 -113.307 -399.69 -100.721 -489.369 290.059 -145.351 7.11485 -214.726 -729.731 PRESSAVG: 43670000 -38.1583 -0.703211 -8.27678 -0.703211 0.836022 -41.3709 -8.27678 -41.3709 26.7071 GPRESSAVG: 43670000 -36.0559 -1.56593 -10.0377 -2.15567 1.43762 -41.8893 -10.1582 -39.1523 25.164 TIMING: 43670000 CPU: 10197.8, 0.00853166/step Wall: 10197.8, 0.00853166/step, 15.0015 hours remaining, 3850.585938 MB of memory 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 1828.6017 10380.4888 6881.0744 90.9229 -67922.4899 -583.9029 0.0000 0.0000 21816.8191 -27508.4860 308.3521 -49325.3050 -27333.4523 309.2622 -186.2077 -184.3264 311097.2766 -3.5384 -3.1514 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43670000 LDB: ============= START OF LOAD BALANCING ============== 10202.4 LDB: ============== END OF LOAD BALANCING =============== 10202.4 LDB: =============== DONE WITH MIGRATION ================ 10202.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10202.7 LDB: Largest compute 2970 load 0.040159 is 13.4% of average load 0.299143 LDB: Average compute 0.010229 is 3.4% of average load 0.299143 LDB: TIME 10202.7 LOAD: AVG 0.299143 MAX 0.332669 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10202.7 LOAD: AVG 0.299143 MAX 0.332669 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10202.7 LOAD: AVG 0.299143 MAX 0.31523 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10202.7 LDB: =============== DONE WITH MIGRATION ================ 10202.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43670500 -66.8286 -153.262 -247.802 -153.262 362.513 6.06514 -247.802 6.06514 51.2626 GPRESSURE: 43670500 -89.3764 -12.6351 -100.209 -95.7907 315.001 -51.6481 -334.874 161.504 136.227 PRESSAVG: 43670500 35.5375 5.92516 5.34232 5.92516 -15.7723 -24.9923 5.34232 -24.9923 -16.8955 GPRESSAVG: 43670500 34.2202 6.52086 7.44981 4.60579 -15.192 -25.2915 6.61028 -25.9249 -14.6653 TIMING: 43670500 CPU: 10202.1, 0.00857907/step Wall: 10202.1, 0.00857907/step, 15.0837 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43670500 1912.9843 10503.4942 6840.5102 87.2490 -67738.2245 -563.6038 0.0000 0.0000 21871.0704 -27086.5201 309.1189 -48957.5906 -26923.5249 310.0975 115.6489 120.6173 311825.1404 0.9566 1.4543 PRESSURE: 43671000 -351.76 -69.2739 156.776 -69.2739 -118.648 63.5416 156.776 63.5416 525.645 GPRESSURE: 43671000 -401.477 42.1816 63.6417 -96.243 -17.4812 118.22 79.7895 -88.4521 556.443 PRESSAVG: 43671000 60.1227 9.98027 -1.06999 9.98027 -10.5705 -13.9907 -1.06999 -13.9907 1.23921 GPRESSAVG: 43671000 60.499 11.3678 -2.31544 10.8342 -9.84839 -12.0574 -2.45383 -12.2743 1.12139 TIMING: 43671000 CPU: 10206.3, 0.00840462/step Wall: 10206.3, 0.00840462/step, 14.7758 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43671000 1848.1765 10405.0598 6869.7747 84.9937 -67925.7672 -470.5968 0.0000 0.0000 21733.5867 -27454.7726 307.1757 -49188.3594 -27280.4750 310.8659 18.4127 45.8283 311107.6417 16.9305 17.2573 PRESSURE: 43671500 -100.189 281.918 -490.655 281.918 35.244 -447.643 -490.655 -447.643 -35.9344 GPRESSURE: 43671500 24.5463 264.32 -462.331 97.5636 40.6098 -471.959 -331.393 -393.767 -136.876 PRESSAVG: 43671500 23.3927 32.6511 36.846 32.6511 16.9284 -20.8307 36.846 -20.8307 -7.3659 GPRESSAVG: 43671500 22.9865 33.1153 37.0179 34.3457 18.0648 -19.9925 37.7567 -20.6461 -6.83568 TIMING: 43671500 CPU: 10210.5, 0.00843702/step Wall: 10210.5, 0.00843702/step, 14.8316 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43671500 1832.2392 10270.3179 6821.9408 85.2802 -67682.1520 -728.2041 0.0000 0.0000 22029.2324 -27371.3456 311.3543 -49400.5780 -27183.6567 309.4336 -33.6263 -23.9067 310470.8502 10.9851 11.4052 LDB: ============= START OF LOAD BALANCING ============== 10215.9 LDB: ============== END OF LOAD BALANCING =============== 10215.9 LDB: =============== DONE WITH MIGRATION ================ 10215.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10216.2 LDB: Largest compute 98 load 0.042268 is 14.1% of average load 0.300356 LDB: Average compute 0.010275 is 3.4% of average load 0.300356 LDB: TIME 10216.2 LOAD: AVG 0.300356 MAX 0.324913 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10216.2 LOAD: AVG 0.300356 MAX 0.324913 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10216.2 LOAD: AVG 0.300356 MAX 0.315829 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10216.2 LDB: =============== DONE WITH MIGRATION ================ 10216.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43672000 -250.532 239.876 -224.095 239.876 -63.978 411.896 -224.095 411.896 29.9715 GPRESSURE: 43672000 -200.391 229.086 -57.016 111.056 -178.863 276.056 -251.77 418.674 79.1261 PRESSAVG: 43672000 50.3577 48.6917 18.1611 48.6917 -38.8108 -30.4555 18.1611 -30.4555 0.501265 GPRESSAVG: 43672000 51.3604 48.3507 17.9926 47.762 -39.1938 -30.4582 18.3905 -31.1869 2.39991 TIMING: 43672000 CPU: 10214.8, 0.00849446/step Wall: 10214.8, 0.00849446/step, 14.9314 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43672000 1853.5785 10395.1878 6775.1784 89.5489 -67312.7711 -772.5387 0.0000 0.0000 22018.4762 -26953.3400 311.2023 -48971.8162 -26783.5390 310.8628 -94.8462 -100.0424 311824.1775 4.0160 4.8555 PRESSURE: 43672500 317.699 -366.172 86.3386 -366.172 19.383 -114.201 86.3386 -114.201 -103.512 GPRESSURE: 43672500 217.579 -112.649 56.8397 -198.411 104.56 -249.993 -59.157 -329.963 -93.4341 PRESSAVG: 43672500 -17.7393 -25.5926 -6.18192 -25.5926 35.0145 -91.997 -6.18192 -91.997 16.3803 GPRESSAVG: 43672500 -18.0048 -23.9376 -5.27502 -25.6875 36.1664 -94.9867 -7.13111 -93.22 16.925 TIMING: 43672500 CPU: 10219, 0.00842746/step Wall: 10219, 0.00842746/step, 14.8124 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43672500 1873.0673 10294.8245 6758.5653 76.4307 -67675.1654 -571.6402 0.0000 0.0000 22064.7057 -27179.2121 311.8557 -49243.9178 -26999.8348 311.2164 77.8568 76.2349 311588.5034 11.2185 11.6955 PRESSURE: 43673000 50.012 75.6088 -61.4705 75.6088 -211.138 102.228 -61.4705 102.228 633.776 GPRESSURE: 43673000 37.6488 125.915 -169.752 149.783 114.114 139.345 -203.501 -51.6393 363.278 PRESSAVG: 43673000 18.86 -14.5359 -75.3699 -14.5359 3.63347 -34.7042 -75.3699 -34.7042 -39.873 GPRESSAVG: 43673000 18.4147 -15.4199 -76.2994 -12.883 4.14906 -33.1258 -74.4559 -33.9103 -38.957 TIMING: 43673000 CPU: 10223.2, 0.00848382/step Wall: 10223.2, 0.00848382/step, 14.9103 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43673000 1893.7031 10448.2409 6863.5313 97.3118 -67730.9621 -643.2660 0.0000 0.0000 21966.1992 -27105.2419 310.4634 -49071.4411 -26932.9170 310.9701 157.5499 171.6803 310390.0496 -5.7932 -5.4644 PRESSURE: 43673500 -27.6563 56.3789 -410.923 56.3789 626.142 -221.658 -410.923 -221.658 -125.332 GPRESSURE: 43673500 -25.6958 74.8476 -365.419 60.6141 560.442 -398.316 -415.055 -260.135 -30.2046 PRESSAVG: 43673500 -40.1024 44.1828 -25.8472 44.1828 30.5161 -6.73567 -25.8472 -6.73567 23.0267 GPRESSAVG: 43673500 -38.8652 41.8476 -26.131 45.1987 31.6648 -7.93415 -24.462 -3.53775 23.1476 TIMING: 43673500 CPU: 10227.5, 0.0085085/step Wall: 10227.5, 0.0085085/step, 14.9525 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43673500 1868.2732 10415.2395 6774.7736 77.9050 -67629.0199 -701.8967 0.0000 0.0000 22130.9572 -27063.7679 312.7920 -49194.7252 -26891.2228 310.9557 157.7179 168.1807 309957.0336 4.4801 5.3157 LDB: ============= START OF LOAD BALANCING ============== 10229.4 LDB: ============== END OF LOAD BALANCING =============== 10229.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10229.4 LDB: ============= START OF LOAD BALANCING ============== 10229.8 LDB: Largest compute 98 load 0.039976 is 13.3% of average load 0.300558 LDB: Average compute 0.010279 is 3.4% of average load 0.300558 LDB: TIME 10229.8 LOAD: AVG 0.300558 MAX 0.3233 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10229.8 LOAD: AVG 0.300558 MAX 0.3233 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10229.8 LOAD: AVG 0.300558 MAX 0.31679 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10229.8 LDB: =============== DONE WITH MIGRATION ================ 10229.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43674000 -289.058 21.4006 -385.324 21.4006 271.419 -53.9429 -385.324 -53.9429 164.684 GPRESSURE: 43674000 -233.613 171.309 -336.976 59.0297 304.786 104.936 -623.122 -233.16 113.863 PRESSAVG: 43674000 -54.7563 52.9033 -53.2353 52.9033 42.4322 -29.1531 -53.2353 -29.1531 -13.4172 GPRESSAVG: 43674000 -55.685 52.7956 -52.9741 50.7803 43.0464 -27.8221 -54.7501 -30.0838 -12.2286 TIMING: 43674000 CPU: 10231.7, 0.00847018/step Wall: 10231.7, 0.00847018/step, 14.884 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43674000 1850.1415 10326.7496 6759.4165 92.8148 -67544.8652 -762.5181 0.0000 0.0000 21981.9985 -27296.2623 310.6867 -49278.2608 -27114.5734 312.1138 49.0150 61.6784 310087.4711 -8.5804 -8.2891 PRESSURE: 43674500 195.107 -143.079 -248.337 -143.079 132.106 -69.0356 -248.337 -69.0356 602.742 GPRESSURE: 43674500 385.638 -290.515 -244.888 87.5976 144.172 -75.4759 24.4375 190.499 524.312 PRESSAVG: 43674500 15.2035 8.5275 0.424409 8.5275 -25.2145 -23.0523 0.424409 -23.0523 -1.17816 GPRESSAVG: 43674500 14.6747 10.0773 -0.439172 8.61483 -27.0172 -23.9508 3.5364 -23.1501 -1.69853 TIMING: 43674500 CPU: 10235.9, 0.00846432/step Wall: 10235.9, 0.00846432/step, 14.8725 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43674500 1858.8237 10209.8538 6800.8719 84.0696 -67677.2719 -533.9292 0.0000 0.0000 21984.0804 -27273.5015 310.7161 -49257.5819 -27096.7475 310.2207 309.9854 351.3737 310874.4596 -3.7297 -4.6803 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 -279.994 201.448 154.519 201.448 -100.138 168.968 154.519 168.968 -276.104 GPRESSURE: 43675000 -156.258 182.517 72.6502 251.71 -177.045 18.23 140.027 344.876 -291.941 PRESSAVG: 43675000 47.8474 -44.9651 65.6309 -44.9651 4.23202 12.4218 65.6309 12.4218 -28.1811 GPRESSAVG: 43675000 48.5024 -42.9062 67.099 -44.4633 2.39316 12.6066 65.2749 12.9188 -27.0755 TIMING: 43675000 CPU: 10240.2, 0.00855522/step Wall: 10240.2, 0.00855522/step, 15.031 hours remaining, 3850.585938 MB of memory 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 1865.5891 10277.5775 6791.1253 90.0161 -67308.5592 -976.5447 0.0000 0.0000 21891.1287 -27369.6672 309.4024 -49260.7959 -27196.5922 310.3905 -218.7451 -208.4143 310292.7097 7.9661 7.9400 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43675000 LDB: ============= START OF LOAD BALANCING ============== 10243 LDB: ============== END OF LOAD BALANCING =============== 10243 LDB: =============== DONE WITH MIGRATION ================ 10243 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10243.4 LDB: Largest compute 2882 load 0.039698 is 13.1% of average load 0.302396 LDB: Average compute 0.010292 is 3.4% of average load 0.302396 LDB: TIME 10243.4 LOAD: AVG 0.302396 MAX 0.328663 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10243.4 LOAD: AVG 0.302396 MAX 0.328663 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10243.4 LOAD: AVG 0.302396 MAX 0.318995 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10243.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10243.4 PRESSURE: 43675500 -140.589 415.26 321.64 415.26 -191.982 180.98 321.64 180.98 179.399 GPRESSURE: 43675500 -253.957 335.506 147.591 324.285 -76.4726 334.852 294.453 -59.8183 227.532 PRESSAVG: 43675500 33.0103 9.24752 52.1726 9.24752 14.2009 85.4239 52.1726 85.4239 17.6327 GPRESSAVG: 43675500 31.3935 8.93745 53.2101 11.5517 15.4859 86.1868 50.4136 85.1465 18.6802 TIMING: 43675500 CPU: 10244.5, 0.00853179/step Wall: 10244.5, 0.00853179/step, 14.9887 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43675500 1901.6675 10422.7836 6843.0542 80.8573 -67840.9367 -613.8700 0.0000 0.0000 21982.3219 -27224.1221 310.6913 -49206.4440 -27043.4218 311.0961 -51.0574 -34.2992 310727.8748 21.6146 21.8532 PRESSURE: 43676000 143.072 -339.629 -21.1571 -339.629 -327.857 -27.1148 -21.1571 -27.1148 72.3612 GPRESSURE: 43676000 68.546 -249.104 -4.6195 -262.265 -292.219 83.5042 -60.6624 -108.578 163.385 PRESSAVG: 43676000 39.2902 39.7934 37.5041 39.7934 -53.0221 -14.2699 37.5041 -14.2699 47.1224 GPRESSAVG: 43676000 41.3765 40.0516 37.6386 39.097 -53.3054 -14.8755 38.0732 -14.7145 46.5853 TIMING: 43676000 CPU: 10248.7, 0.00854182/step Wall: 10248.7, 0.00854182/step, 15.0051 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43676000 1815.6450 10307.6053 6847.4999 86.1075 -67812.1501 -723.5028 0.0000 0.0000 21996.5607 -27482.2346 310.8925 -49478.7953 -27305.6745 310.9780 -37.4746 -20.0960 310867.6148 11.1302 11.5522 PRESSURE: 43676500 -702.332 -84.9502 213.227 -84.9502 -316.615 -163.874 213.227 -163.874 -715.58 GPRESSURE: 43676500 -669.572 -55.7505 256.826 -73.2932 -459.208 -133.133 202.439 -158.927 -522.618 PRESSAVG: 43676500 17.1825 -13.5824 93.4299 -13.5824 -8.67372 -29.4287 93.4299 -29.4287 -7.24809 GPRESSAVG: 43676500 17.0299 -14.9452 94.5412 -12.9808 -8.21105 -29.6422 91.1398 -28.1193 -8.66341 TIMING: 43676500 CPU: 10253, 0.0085555/step Wall: 10253, 0.0085555/step, 15.028 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43676500 1926.8177 10281.5818 6761.7239 67.7516 -67628.2841 -848.4405 0.0000 0.0000 21826.6297 -27612.2198 308.4908 -49438.8495 -27438.6465 308.8457 -578.1756 -550.4657 311724.1621 0.4202 0.0518 LDB: ============= START OF LOAD BALANCING ============== 10256.7 LDB: ============== END OF LOAD BALANCING =============== 10256.7 LDB: =============== DONE WITH MIGRATION ================ 10256.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10257.1 LDB: Largest compute 1378 load 0.041555 is 13.8% of average load 0.300819 LDB: Average compute 0.010267 is 3.4% of average load 0.300819 LDB: TIME 10257.1 LOAD: AVG 0.300819 MAX 0.326369 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10257.1 LOAD: AVG 0.300819 MAX 0.326369 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10257.1 LOAD: AVG 0.300819 MAX 0.31736 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10257.1 LDB: =============== DONE WITH MIGRATION ================ 10257.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43677000 -216.113 -134.964 279.724 -134.964 -100.719 -14.2499 279.724 -14.2499 324.898 GPRESSURE: 43677000 -259.406 -41.4545 345.214 -43.7269 0.19782 5.09775 314.99 -57.3367 320.59 PRESSAVG: 43677000 3.73702 24.1565 -4.98138 24.1565 27.5073 26.403 -4.98138 26.403 30.3697 GPRESSAVG: 43677000 2.44733 26.0261 -6.39416 24.2024 27.685 28.0743 -5.39659 25.564 32.0567 TIMING: 43677000 CPU: 10257.3, 0.0085776/step Wall: 10257.3, 0.0085776/step, 15.0656 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43677000 1904.6333 10265.5643 6828.8268 82.4367 -67695.4934 -824.9721 0.0000 0.0000 21882.9291 -27556.0753 309.2865 -49439.0044 -27378.2335 310.2867 2.6884 20.4603 310360.8084 20.5380 20.7297 PRESSURE: 43677500 259.691 167.79 -498.539 167.79 326.056 46.6885 -498.539 46.6885 -523.08 GPRESSURE: 43677500 277.512 158.388 -396.618 156.081 295.906 48.2792 -297.49 26.5375 -468.952 PRESSAVG: 43677500 -13.6837 -13.0469 10.2441 -13.0469 0.536793 -12.6767 10.2441 -12.6767 11.887 GPRESSAVG: 43677500 -14.3216 -11.98 10.093 -12.97 -0.358807 -13.1179 9.27268 -13.6289 13.8069 TIMING: 43677500 CPU: 10261.5, 0.00847681/step Wall: 10261.5, 0.00847681/step, 14.8874 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43677500 1855.5771 10388.1186 6727.4067 85.7400 -67804.6458 -633.7584 0.0000 0.0000 21819.2383 -27562.3235 308.3863 -49381.5618 -27398.7063 308.1237 20.8891 34.8221 311209.0963 -0.4200 -0.2911 PRESSURE: 43678000 -343.493 -387.325 -280.077 -387.325 -6.88937 348.471 -280.077 348.471 124.936 GPRESSURE: 43678000 -317.176 -515.38 -283.652 -385.1 126.06 316.95 -185.971 165.857 79.5185 PRESSAVG: 43678000 -24.4309 -48.4669 30.6976 -48.4669 23.7435 10.693 30.6976 10.693 19.5536 GPRESSAVG: 43678000 -24.7527 -52.8663 29.9685 -47.3378 24.1935 9.51705 32.2516 14.2713 18.507 TIMING: 43678000 CPU: 10265.9, 0.0086057/step Wall: 10265.9, 0.0086057/step, 15.1126 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43678000 1921.5857 10327.6266 6814.4733 92.6140 -67891.4813 -513.0131 0.0000 0.0000 21770.5685 -27477.6261 307.6984 -49248.1947 -27311.5682 309.1948 -75.1487 -37.1994 310858.6169 6.2887 5.9826 LDB: ============= START OF LOAD BALANCING ============== 10270.4 LDB: ============== END OF LOAD BALANCING =============== 10270.4 LDB: =============== DONE WITH MIGRATION ================ 10270.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10270.7 LDB: Largest compute 98 load 0.039557 is 13.2% of average load 0.300417 LDB: Average compute 0.010282 is 3.4% of average load 0.300417 LDB: TIME 10270.7 LOAD: AVG 0.300417 MAX 0.323385 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10270.7 LOAD: AVG 0.300417 MAX 0.323385 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10270.7 LOAD: AVG 0.300417 MAX 0.316798 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10270.7 LDB: =============== DONE WITH MIGRATION ================ 10270.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43678500 -411.013 -168.951 405.851 -168.951 -465.922 -53.9278 405.851 -53.9278 489.439 GPRESSURE: 43678500 -340.684 -39.5398 352.835 -136.819 -433.433 -109.837 338.767 -206.724 454.139 PRESSAVG: 43678500 -24.5676 -12.9384 -61.4888 -12.9384 -10.5502 -74.6558 -61.4888 -74.6558 3.73886 GPRESSAVG: 43678500 -24.5738 -15.2268 -59.2025 -13.2112 -12.8547 -77.375 -61.3312 -77.779 3.72951 TIMING: 43678500 CPU: 10270.1, 0.00858423/step Wall: 10270.1, 0.00858423/step, 15.0737 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43678500 1887.1601 10459.6907 6746.1215 76.6148 -67716.2369 -776.4582 0.0000 0.0000 21800.4869 -27522.6213 308.1213 -49323.1081 -27351.5806 309.9065 -129.1652 -106.6594 310910.3683 -10.4597 -11.2330 PRESSURE: 43679000 -429.93 33.9032 -46.946 33.9032 316.82 -113.822 -46.946 -113.822 165.746 GPRESSURE: 43679000 -354.305 84.5664 42.9209 117.438 199.304 -148.65 117.2 -105.123 346.609 PRESSAVG: 43679000 6.84338 16.7941 23.5767 16.7941 -25.0167 -18.6648 23.5767 -18.6648 5.14138 GPRESSAVG: 43679000 5.4459 15.3264 23.929 17.8161 -25.4974 -18.7179 22.4716 -19.5087 7.01697 TIMING: 43679000 CPU: 10274.4, 0.0084891/step Wall: 10274.4, 0.0084891/step, 14.9054 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43679000 1832.2022 10314.4205 6828.3786 75.8793 -67655.0201 -777.5628 0.0000 0.0000 21860.5555 -27521.1469 308.9703 -49381.7023 -27342.1422 310.2865 17.5452 63.8692 309878.0613 -4.3440 -4.3449 PRESSURE: 43679500 -14.6497 -50.4633 184.489 -50.4633 134.776 220.669 184.489 220.669 293.693 GPRESSURE: 43679500 91.2594 -61.4209 172.601 -115.949 125.03 280.631 322.894 432.208 284.778 PRESSAVG: 43679500 64.1281 -27.4156 -24.8354 -27.4156 -58.8436 10.5407 -24.8354 10.5407 1.86962 GPRESSAVG: 43679500 62.4901 -27.579 -25.6932 -28.7208 -58.9075 11.3658 -24.4772 10.976 2.69827 TIMING: 43679500 CPU: 10278.6, 0.0084965/step Wall: 10278.6, 0.0084965/step, 14.9173 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43679500 1912.7238 10366.9945 6822.4082 72.5331 -67949.8313 -587.9387 0.0000 0.0000 21953.3536 -27409.7567 310.2818 -49363.1103 -27240.0083 309.7115 137.9398 167.0225 309577.8231 2.3847 2.0936 LDB: ============= START OF LOAD BALANCING ============== 10284 LDB: ============== END OF LOAD BALANCING =============== 10284 LDB: =============== DONE WITH MIGRATION ================ 10284 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10284.4 LDB: Largest compute 2882 load 0.043738 is 14.5% of average load 0.301319 LDB: Average compute 0.010257 is 3.4% of average load 0.301319 LDB: TIME 10284.4 LOAD: AVG 0.301319 MAX 0.319914 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10284.4 LOAD: AVG 0.301319 MAX 0.319914 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10284.4 LOAD: AVG 0.301319 MAX 0.317813 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10284.4 LDB: =============== DONE WITH MIGRATION ================ 10284.4 Info: useSync: 1 useProxySync: 0 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 -22.3564 184.606 -41.0735 184.606 58.3827 484.32 -41.0735 484.32 -633.423 GPRESSURE: 43680000 61.6072 23.7908 73.3888 122.062 12.349 304.711 -73.8681 101.087 -695.366 PRESSAVG: 43680000 29.1965 -66.8172 -9.53766 -66.8172 -40.7969 -30.1566 -9.53766 -30.1566 14.6205 GPRESSAVG: 43680000 28.6897 -66.2916 -10.1981 -67.7174 -41.4651 -31.8355 -9.63777 -30.4768 11.8612 TIMING: 43680000 CPU: 10282.9, 0.00856239/step Wall: 10282.9, 0.00856239/step, 15.0317 hours remaining, 3850.585938 MB of memory 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 1844.2744 10240.1750 6809.1890 85.0473 -67764.9483 -706.1112 0.0000 0.0000 21920.5152 -27571.8586 309.8177 -49492.3738 -27391.0624 309.5598 -199.1322 -207.1365 311023.5380 1.0067 -0.3047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43680000 PRESSURE: 43680500 -497.277 -143.617 143.208 -143.617 -35.4959 -507.01 143.208 -507.01 -243.166 GPRESSURE: 43680500 -486.61 -100.785 65.1107 -275.417 12.9318 -556.176 141.517 -153.623 -233.516 PRESSAVG: 43680500 -10.8889 -3.87973 -33.606 -3.87973 4.18524 32.0317 -33.606 32.0317 -12.9846 GPRESSAVG: 43680500 -8.35968 -2.8813 -32.7693 -3.49485 4.58478 33.7357 -34.653 33.5197 -13.6206 TIMING: 43680500 CPU: 10287.2, 0.00846788/step Wall: 10287.2, 0.00846788/step, 14.8647 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43680500 1828.7772 10234.6498 6761.3294 89.0345 -67820.7040 -737.6104 0.0000 0.0000 22070.5504 -27573.9732 311.9383 -49644.5236 -27403.7447 307.9915 -258.6464 -235.7316 311692.3925 -6.5627 -5.7985 PRESSURE: 43681000 512.334 -45.4732 -52.1747 -45.4732 -646.791 165.678 -52.1747 165.678 180.982 GPRESSURE: 43681000 599.525 -63.9145 -151.481 -82.1276 -555.127 227.806 49.2639 72.5358 90.2187 PRESSAVG: 43681000 -7.12927 -29.5427 -30.7081 -29.5427 9.97195 -26.9065 -30.7081 -26.9065 -16.8374 GPRESSAVG: 43681000 -7.66207 -28.6446 -30.3147 -29.1856 10.3392 -26.543 -30.0203 -25.4612 -16.1831 TIMING: 43681000 CPU: 10291.4, 0.00849795/step Wall: 10291.4, 0.00849795/step, 14.9163 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43681000 1854.1469 10282.3486 6835.2450 85.6990 -67711.8070 -611.5137 0.0000 0.0000 22085.7789 -27180.1023 312.1535 -49265.8813 -26998.1406 310.3536 15.5087 44.8721 310836.3344 -4.6649 -4.5020 PRESSURE: 43681500 20.3668 389.207 -41.9626 389.207 44.0125 114.986 -41.9626 114.986 -257.734 GPRESSURE: 43681500 25.6113 446.862 -51.7813 382.268 25.3433 165.208 -126.714 129.521 -142.786 PRESSAVG: 43681500 61.5335 -46.3261 -28.7654 -46.3261 -11.4277 25.8116 -28.7654 25.8116 40.2748 GPRESSAVG: 43681500 61.317 -44.7975 -28.7565 -48.2957 -11.7242 27.4116 -29.3496 23.5759 41.2399 TIMING: 43681500 CPU: 10295.7, 0.00855992/step Wall: 10295.7, 0.00855992/step, 15.0239 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43681500 1840.6500 10543.9264 6813.0468 84.9288 -67410.1199 -772.9332 0.0000 0.0000 21930.3941 -26970.1070 309.9573 -48900.5011 -26801.6524 311.3286 -64.4516 -30.6104 309706.4426 30.1269 30.2776 LDB: ============= START OF LOAD BALANCING ============== 10297.7 LDB: ============== END OF LOAD BALANCING =============== 10297.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10297.7 LDB: ============= START OF LOAD BALANCING ============== 10298 LDB: Largest compute 98 load 0.043396 is 14.4% of average load 0.302327 LDB: Average compute 0.010271 is 3.4% of average load 0.302327 LDB: TIME 10298 LOAD: AVG 0.302327 MAX 0.326779 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10298 LOAD: AVG 0.302327 MAX 0.326779 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10298 LOAD: AVG 0.302327 MAX 0.318277 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10298 LDB: =============== DONE WITH MIGRATION ================ 10298 Info: useSync: 1 useProxySync: 0 PRESSURE: 43682000 -326.969 -8.64143 -7.58363 -8.64143 64.7636 267.516 -7.58363 267.516 -253.133 GPRESSURE: 43682000 -178.301 -67.8089 83.5569 -64.4177 91.0484 212.78 -117.591 341.041 -350.317 PRESSAVG: 43682000 89.203 -69.623 48.5226 -69.623 13.1674 11.5829 48.5226 11.5829 29.2993 GPRESSAVG: 43682000 91.6033 -72.0022 49.3401 -67.9202 12.1339 11.9653 52.4176 8.49072 28.4035 TIMING: 43682000 CPU: 10299.9, 0.00848872/step Wall: 10299.9, 0.00848871/step, 14.8977 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43682000 1908.1312 10305.4908 6787.6798 72.8828 -67820.3971 -521.7058 0.0000 0.0000 21898.7025 -27369.2159 309.5094 -49267.9184 -27198.3963 311.4671 -171.7794 -145.8566 311392.4860 43.8899 44.0469 PRESSURE: 43682500 -200.349 259.794 -169.111 259.794 -162.153 367.616 -169.111 367.616 -164.905 GPRESSURE: 43682500 -373.315 188.238 -249.131 180.312 111.107 342.997 -150.207 344.655 -194.203 PRESSAVG: 43682500 60.3503 -15.039 -12.655 -15.039 -35.0399 -25.188 -12.655 -25.188 25.5727 GPRESSAVG: 43682500 59.421 -14.3774 -13.0107 -17.0119 -34.1479 -22.6366 -13.4219 -25.545 25.3721 TIMING: 43682500 CPU: 10304.2, 0.00854571/step Wall: 10304.2, 0.00854571/step, 14.9965 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43682500 1858.9442 10299.6423 6775.0448 82.5079 -67729.3207 -581.5628 0.0000 0.0000 21957.7237 -27337.0206 310.3436 -49294.7443 -27163.3078 309.9246 -175.8022 -152.1369 311637.7769 16.9610 16.8818 PRESSURE: 43683000 -163.987 -224.085 157.994 -224.085 -507.811 -396.475 157.994 -396.475 53.9284 GPRESSURE: 43683000 -216.011 -455.164 238.039 41.1903 -406.349 -295.124 147.79 -279.135 112.132 PRESSAVG: 43683000 -34.7971 -49.3939 -5.43059 -49.3939 -7.68497 19.8847 -5.43059 19.8847 5.86257 GPRESSAVG: 43683000 -33.1642 -49.0954 -6.01956 -48.6877 -5.83496 18.9144 -6.08709 21.8191 7.35653 TIMING: 43683000 CPU: 10308.5, 0.00850777/step Wall: 10308.5, 0.00850777/step, 14.9288 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43683000 1917.7720 10313.2490 6802.8729 83.8372 -67779.2556 -590.7252 0.0000 0.0000 21976.3414 -27275.9082 310.6068 -49252.2497 -27101.4489 310.4238 -205.9568 -170.0756 311924.3361 -12.2065 -10.5475 LDB: ============= START OF LOAD BALANCING ============== 10311.3 LDB: ============== END OF LOAD BALANCING =============== 10311.3 LDB: =============== DONE WITH MIGRATION ================ 10311.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10311.6 LDB: Largest compute 3237 load 0.039583 is 13.2% of average load 0.300460 LDB: Average compute 0.010224 is 3.4% of average load 0.300460 LDB: TIME 10311.6 LOAD: AVG 0.30046 MAX 0.326116 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10311.6 LOAD: AVG 0.30046 MAX 0.326116 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10311.6 LOAD: AVG 0.30046 MAX 0.316794 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10311.6 LDB: =============== DONE WITH MIGRATION ================ 10311.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43683500 -484.551 -63.1327 266.295 -63.1327 -485.883 -93.3009 266.295 -93.3009 -511.026 GPRESSURE: 43683500 -432.633 303.641 381.371 90.8405 -606.317 -61.663 14.4814 -47.4748 -374.722 PRESSAVG: 43683500 40.6624 -4.87351 39.9267 -4.87351 -10.5971 52.8718 39.9267 52.8718 -7.87042 GPRESSAVG: 43683500 38.8721 -6.13233 39.4987 -4.76297 -10.193 51.5336 39.9585 53.8533 -7.9445 TIMING: 43683500 CPU: 10312.7, 0.00846415/step Wall: 10312.7, 0.00846415/step, 14.8511 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43683500 1869.2861 10235.4051 6824.4313 78.2469 -67726.5866 -603.0463 0.0000 0.0000 21806.6359 -27515.6276 308.2082 -49322.2636 -27347.8593 310.4994 -493.8197 -471.2240 313649.1031 7.3983 6.9115 PRESSURE: 43684000 47.6756 -205.16 -343.271 -205.16 -287.082 -25.5663 -343.271 -25.5663 -283.976 GPRESSURE: 43684000 163.286 -38.7708 -278.402 -226.636 -300.248 70.2404 -307.639 -62.3957 -365.507 PRESSAVG: 43684000 43.537 -44.5981 -6.10732 -44.5981 -12.0693 40.3505 -6.10732 40.3505 -9.46542 GPRESSAVG: 43684000 47.21 -43.3882 -7.32294 -46.2278 -11.1986 42.0245 -8.1787 40.5082 -11.014 TIMING: 43684000 CPU: 10316.9, 0.008457/step Wall: 10316.9, 0.008457/step, 14.8373 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43684000 1831.7674 10345.2701 6784.3031 76.5243 -68126.9902 -457.4775 0.0000 0.0000 22132.0358 -27414.5669 312.8073 -49546.6028 -27219.8560 309.0252 -174.4609 -167.4895 310423.1669 7.3341 8.3325 PRESSURE: 43684500 -31.2953 93.7919 -379.538 93.7919 385.033 -139.614 -379.538 -139.614 212.726 GPRESSURE: 43684500 96.0279 -161.655 -536.764 224.75 327.111 -149.773 -272.596 -188.828 161.507 PRESSAVG: 43684500 69.0513 -51.644 -2.57329 -51.644 -77.05 73.8398 -2.57329 73.8398 20.0206 GPRESSAVG: 43684500 68.562 -52.9873 -1.46015 -50.6195 -75.963 73.3009 -0.733572 70.5389 21.6551 TIMING: 43684500 CPU: 10321.2, 0.00852473/step Wall: 10321.2, 0.00852473/step, 14.955 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43684500 1903.6961 10292.7336 6847.0579 89.4881 -67854.7595 -630.3519 0.0000 0.0000 21768.3752 -27583.7604 307.6674 -49352.1357 -27420.1124 309.2159 188.8214 194.8820 311041.2408 4.0073 4.7514 LDB: ============= START OF LOAD BALANCING ============== 10324.9 LDB: ============== END OF LOAD BALANCING =============== 10324.9 LDB: =============== DONE WITH MIGRATION ================ 10324.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10325.2 LDB: Largest compute 98 load 0.043750 is 14.5% of average load 0.301725 LDB: Average compute 0.010280 is 3.4% of average load 0.301725 LDB: TIME 10325.2 LOAD: AVG 0.301725 MAX 0.329155 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10325.2 LOAD: AVG 0.301725 MAX 0.329155 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10325.2 LOAD: AVG 0.301725 MAX 0.317828 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10325.2 LDB: =============== DONE WITH MIGRATION ================ 10325.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43685000 WRITING COORDINATES TO RESTART FILE AT STEP 43685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43685000 -157.304 64.9273 -172.36 64.9273 -125.305 -326.82 -172.36 -326.82 269.356 GPRESSURE: 43685000 16.3092 -18.4806 24.2482 151.65 -179.666 -387.186 -61.8102 -407.977 227.032 PRESSAVG: 43685000 30.6954 16.6383 7.42892 16.6383 -4.82689 -31.3408 7.42892 -31.3408 -19.977 GPRESSAVG: 43685000 31.2868 18.8309 8.51411 16.9916 -5.55175 -29.2466 7.55619 -32.3572 -19.8405 TIMING: 43685000 CPU: 10325.5, 0.00857202/step Wall: 10325.5, 0.00857202/step, 15.0368 hours remaining, 3850.585938 MB of memory 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 1818.0870 10328.1409 6859.6006 81.9195 -67826.4085 -748.0678 0.0000 0.0000 21958.7828 -27527.9455 310.3586 -49486.7283 -27357.7578 309.2579 -4.4176 21.2250 311648.3659 1.9638 1.9649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43685000 PRESSURE: 43685500 -68.8168 -3.70892 15.0314 -3.70892 -146.699 -220.83 15.0314 -220.83 360.838 GPRESSURE: 43685500 -81.427 -137.305 17.9219 84.2975 -27.2054 -83.2574 -202.109 -241.621 320.807 PRESSAVG: 43685500 -13.9712 -16.9548 3.461 -16.9548 63.036 87.659 3.461 87.659 26.5787 GPRESSAVG: 43685500 -14.1041 -15.6967 3.71746 -17.1056 63.0905 88.015 3.89175 89.5715 27.6325 TIMING: 43685500 CPU: 10329.7, 0.0084606/step Wall: 10329.7, 0.0084606/step, 14.8401 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43685500 1823.8222 10302.9165 6815.1575 78.8300 -67887.9267 -482.2540 0.0000 0.0000 21851.4385 -27498.0160 308.8414 -49349.4545 -27315.1496 310.5022 48.4407 70.7249 311592.2226 25.2145 25.5396 PRESSURE: 43686000 -447.533 -357.584 46.8504 -357.584 45.2246 254.816 46.8504 254.816 582.365 GPRESSURE: 43686000 -289.362 -323.112 4.85119 -327.628 92.5821 183.53 129.803 99.6238 449.472 PRESSAVG: 43686000 -35.0607 -28.8457 -59.7921 -28.8457 -2.69736 37.5488 -59.7921 37.5488 -37.6724 GPRESSAVG: 43686000 -32.3647 -28.4841 -60.0173 -28.5436 -3.91416 35.8274 -57.7134 37.1331 -37.3889 TIMING: 43686000 CPU: 10333.9, 0.00844401/step Wall: 10333.9, 0.00844401/step, 14.8099 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43686000 1868.9627 10342.0141 6798.5561 78.5686 -68011.4848 -502.4144 0.0000 0.0000 21989.0722 -27436.7254 310.7867 -49425.7976 -27264.2275 309.5222 60.0187 84.2306 311992.8150 -25.1435 -24.5559 LDB: ============= START OF LOAD BALANCING ============== 10338.4 LDB: ============== END OF LOAD BALANCING =============== 10338.4 LDB: =============== DONE WITH MIGRATION ================ 10338.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10338.7 LDB: Largest compute 98 load 0.042159 is 14.1% of average load 0.299456 LDB: Average compute 0.010208 is 3.4% of average load 0.299456 LDB: TIME 10338.8 LOAD: AVG 0.299456 MAX 0.325242 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10338.8 LOAD: AVG 0.299456 MAX 0.325242 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10338.8 LOAD: AVG 0.299456 MAX 0.315583 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10338.8 LDB: =============== DONE WITH MIGRATION ================ 10338.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43686500 -686.315 73.6165 -63.2947 73.6165 -226.32 -709.007 -63.2947 -709.007 40.5829 GPRESSURE: 43686500 -556.144 -26.8317 -37.3693 135.445 -236.381 -761.684 32.3727 -524.867 -38.3423 PRESSAVG: 43686500 -34.7779 -44.9541 62.1482 -44.9541 46.662 -26.9104 62.1482 -26.9104 -3.15472 GPRESSAVG: 43686500 -34.4704 -44.7978 60.5525 -43.9826 45.4813 -28.2639 63.2872 -27.3884 -3.43133 TIMING: 43686500 CPU: 10338.1, 0.00847333/step Wall: 10338.1, 0.00847333/step, 14.8601 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43686500 1851.4179 10445.4815 6809.4844 84.1085 -67670.0506 -607.5963 0.0000 0.0000 21878.8779 -27208.2766 309.2292 -49087.1545 -27037.6346 311.3936 -290.6842 -276.9559 312296.1856 2.9098 2.5265 PRESSURE: 43687000 -407.546 -26.6056 197.27 -26.6056 244.541 -151.42 197.27 -151.42 -75.1583 GPRESSURE: 43687000 -593.428 94.1419 209.1 -227.85 344.507 -320.167 242.485 -306.976 53.142 PRESSAVG: 43687000 14.4389 -21.8877 11.5916 -21.8877 -2.91804 -67.3352 11.5916 -67.3352 8.90199 GPRESSAVG: 43687000 14.1592 -23.1866 12.3586 -21.4048 -4.42641 -67.7634 9.66306 -67.1295 11.94 TIMING: 43687000 CPU: 10342.4, 0.00852154/step Wall: 10342.4, 0.00852154/step, 14.9435 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43687000 1856.6137 10424.5453 6816.7823 87.3277 -67718.1035 -718.5564 0.0000 0.0000 21888.7059 -27362.6850 309.3681 -49251.3909 -27192.2717 310.3019 -79.3878 -65.2599 312168.2952 6.8076 7.2243 PRESSURE: 43687500 -142.991 -79.0808 -94.3306 -79.0808 -676.763 528.562 -94.3306 528.562 -39.4408 GPRESSURE: 43687500 -268.231 -213.404 -1.01515 55.0519 -455.668 633.79 -57.8385 505.578 -75.3263 PRESSAVG: 43687500 20.0795 21.6632 -7.22474 21.6632 22.3306 25.7783 -7.22474 25.7783 -26.9871 GPRESSAVG: 43687500 21.9152 21.1049 -6.1615 21.4289 24.1508 25.3314 -5.09835 28.0133 -29.1655 TIMING: 43687500 CPU: 10346.7, 0.00848881/step Wall: 10346.7, 0.00848881/step, 14.8849 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43687500 1907.9563 10282.4983 6827.4799 85.8911 -67818.1787 -617.3010 0.0000 0.0000 22094.1809 -27237.4733 312.2723 -49331.6542 -27063.5165 311.1102 -286.3980 -266.4084 312137.2107 5.1410 5.6335 LDB: ============= START OF LOAD BALANCING ============== 10352 LDB: ============== END OF LOAD BALANCING =============== 10352 LDB: =============== DONE WITH MIGRATION ================ 10352 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10352.3 LDB: Largest compute 2882 load 0.041938 is 13.9% of average load 0.300684 LDB: Average compute 0.010219 is 3.4% of average load 0.300684 LDB: TIME 10352.3 LOAD: AVG 0.300684 MAX 0.328007 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10352.3 LOAD: AVG 0.300684 MAX 0.328007 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10352.3 LOAD: AVG 0.300684 MAX 0.317055 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10352.3 LDB: =============== DONE WITH MIGRATION ================ 10352.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43688000 -218.912 -118.683 269.016 -118.683 -458.094 556.316 269.016 556.316 767.088 GPRESSURE: 43688000 -82.8808 -321.425 284.609 -290.063 -317.452 382.241 105.389 432.763 626.596 PRESSAVG: 43688000 -29.6389 38.6424 8.13961 38.6424 54.8804 65.8594 8.13961 65.8594 5.67823 GPRESSAVG: 43688000 -28.8954 39.0586 8.61201 39.1745 55.0946 65.9914 7.64024 64.3622 5.79447 TIMING: 43688000 CPU: 10350.9, 0.00846076/step Wall: 10350.9, 0.00846076/step, 14.8345 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43688000 1878.1522 10377.1213 6919.4779 79.6922 -67624.5546 -598.4891 0.0000 0.0000 22071.8701 -26896.7300 311.9569 -48968.6001 -26732.1775 310.4873 30.0269 75.4212 313045.4668 10.3066 10.6646 PRESSURE: 43688500 -221.907 21.1192 408.35 21.1192 -453.827 63.7541 408.35 63.7541 -844.404 GPRESSURE: 43688500 -136.09 23.1292 475.762 -49.028 -370.619 150.959 536.758 -59.7243 -909.831 PRESSAVG: 43688500 -38.4501 49.8681 -28.4224 49.8681 -5.42135 2.19585 -28.4224 2.19585 9.11402 GPRESSAVG: 43688500 -36.6656 50.6538 -28.5925 48.1652 -5.7665 2.27843 -27.1916 2.56337 9.64513 TIMING: 43688500 CPU: 10355.1, 0.00847062/step Wall: 10355.1, 0.00847062/step, 14.8506 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43688500 1830.9351 10459.5113 6828.3973 87.7988 -67564.2969 -696.4894 0.0000 0.0000 21977.0898 -27077.0540 310.6173 -49054.1438 -26900.5472 311.6225 -506.7126 -472.1799 312129.2225 -11.5858 -10.9290 PRESSURE: 43689000 -173.271 -206.647 135.996 -206.647 -1227.71 -151.798 135.996 -151.798 -107.455 GPRESSURE: 43689000 -199.356 -329.875 205.981 -59.4373 -1117.05 -28.1367 79.6688 -71.1598 -173.58 PRESSAVG: 43689000 -11.0365 62.9437 -65.58 62.9437 -9.21325 56.6329 -65.58 56.6329 -14.2916 GPRESSAVG: 43689000 -11.2605 61.7027 -64.9322 65.6339 -8.97178 58.1715 -68.3939 57.612 -15.2726 TIMING: 43689000 CPU: 10359.4, 0.00855446/step Wall: 10359.4, 0.00855446/step, 14.9964 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43689000 1962.8854 10380.6335 6828.8637 86.2908 -67627.6346 -764.3267 0.0000 0.0000 21991.2199 -27142.0680 310.8170 -49133.2879 -26967.8084 310.9392 -502.8107 -496.6631 311412.0792 -11.5138 -11.8350 PRESSURE: 43689500 -523.823 -352.543 31.6698 -352.543 -100.88 -266.822 31.6698 -266.822 364.57 GPRESSURE: 43689500 -431.216 -211.288 39.6054 -330.321 -190.427 -239.366 -24.723 -143.544 459.797 PRESSAVG: 43689500 32.6239 28.3166 -16.3571 28.3166 -51.1317 -1.40093 -16.3571 -1.40093 6.80291 GPRESSAVG: 43689500 32.5761 30.1087 -18.313 27.0978 -51.3231 -1.57023 -15.8541 -1.07604 5.67592 TIMING: 43689500 CPU: 10363.7, 0.00859073/step Wall: 10363.7, 0.00859073/step, 15.0588 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43689500 1943.9608 10378.9020 6875.7394 73.2138 -67796.8071 -631.7967 0.0000 0.0000 22140.8910 -27015.8969 312.9324 -49156.7879 -26835.3174 311.5162 -86.7109 -53.9487 309957.3393 -3.9016 -4.3570 LDB: ============= START OF LOAD BALANCING ============== 10365.7 LDB: ============== END OF LOAD BALANCING =============== 10365.7 LDB: =============== DONE WITH MIGRATION ================ 10365.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10366 LDB: Largest compute 98 load 0.042119 is 13.9% of average load 0.302079 LDB: Average compute 0.010285 is 3.4% of average load 0.302079 LDB: TIME 10366 LOAD: AVG 0.302079 MAX 0.329535 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10366 LOAD: AVG 0.302079 MAX 0.329535 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10366 LOAD: AVG 0.302079 MAX 0.318496 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10366 LDB: =============== DONE WITH MIGRATION ================ 10366 Info: useSync: 1 useProxySync: 0 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 361.449 50.6576 -113.999 50.6576 149.522 63.1616 -113.999 63.1616 -375.146 GPRESSURE: 43690000 372.535 44.5682 -121.011 231.46 190.838 158.908 134.43 -50.2249 -315.047 PRESSAVG: 43690000 37.3588 29.9166 -40.3062 29.9166 -25.6642 3.24755 -40.3062 3.24755 7.44719 GPRESSAVG: 43690000 35.7413 30.1019 -40.6824 29.8394 -26.4539 5.02241 -40.4183 6.85859 8.53402 TIMING: 43690000 CPU: 10368, 0.00863285/step Wall: 10368, 0.00863286/step, 15.1315 hours remaining, 3850.585938 MB of memory 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 1859.3416 10238.0264 6872.2575 74.7643 -67467.0655 -699.3911 0.0000 0.0000 22146.5303 -26975.5364 313.0121 -49122.0667 -26792.0737 312.3020 45.2751 82.7755 310718.7109 6.3806 5.9405 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43690000 PRESSURE: 43690500 441.236 -292.58 -188.137 -292.58 376.446 190.367 -188.137 190.367 96.3509 GPRESSURE: 43690500 485.341 -26.6591 -264.261 -344.796 407.866 325.416 -4.77933 197.052 40.3657 PRESSAVG: 43690500 18.8991 33.5775 43.2083 33.5775 -1.42342 -2.64816 43.2083 -2.64816 -0.540878 GPRESSAVG: 43690500 19.2461 33.5921 42.0407 33.662 -1.42477 -4.58664 44.191 -2.75786 0.043211 TIMING: 43690500 CPU: 10372.3, 0.00854962/step Wall: 10372.3, 0.00854962/step, 14.9844 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43690500 1786.1827 10353.3991 6847.6013 81.3771 -67533.7878 -647.5749 0.0000 0.0000 22028.4405 -27084.3619 311.3431 -49112.8025 -26902.3922 310.8178 304.6775 311.1908 311759.9689 5.6449 5.9549 PRESSURE: 43691000 138.891 -449.65 -174.108 -449.65 486.449 -182.688 -174.108 -182.688 -109.681 GPRESSURE: 43691000 245.396 -174.18 -59.3388 -487.353 440.015 -98.1003 -215.671 -112.734 -128.333 PRESSAVG: 43691000 -35.7383 54.9017 -43.5992 54.9017 -31.2162 3.58559 -43.5992 3.58559 19.8493 GPRESSAVG: 43691000 -33.4179 52.3002 -44.3057 54.3151 -29.7441 7.0522 -44.4314 0.345587 17.759 TIMING: 43691000 CPU: 10376.6, 0.00862146/step Wall: 10376.6, 0.00862146/step, 15.1091 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43691000 1875.1384 10372.8599 6845.7105 77.1108 -68054.6144 -466.3762 0.0000 0.0000 22114.9319 -27235.2390 312.5655 -49350.1709 -27066.9683 310.9248 171.8862 185.6927 311521.0661 -15.7017 -15.1343 LDB: ============= START OF LOAD BALANCING ============== 10379.4 LDB: ============== END OF LOAD BALANCING =============== 10379.4 LDB: =============== DONE WITH MIGRATION ================ 10379.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10379.8 LDB: Largest compute 98 load 0.040290 is 13.4% of average load 0.300749 LDB: Average compute 0.010261 is 3.4% of average load 0.300749 LDB: TIME 10379.8 LOAD: AVG 0.300749 MAX 0.339135 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10379.8 LOAD: AVG 0.300749 MAX 0.339135 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10379.8 LOAD: AVG 0.300749 MAX 0.316593 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10379.8 LDB: =============== DONE WITH MIGRATION ================ 10379.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43691500 -475.183 88.3509 160.227 88.3509 -118.999 53.0455 160.227 53.0455 55.5385 GPRESSURE: 43691500 -271.268 -15.751 20.7799 -84.4135 -128.367 205.142 -21.4032 -80.5741 -46.4095 PRESSAVG: 43691500 37.0173 -6.58887 -49.3543 -6.58887 -10.0149 40.0919 -49.3543 40.0919 -19.3852 GPRESSAVG: 43691500 36.0778 -7.4535 -49.94 -7.71354 -9.98603 37.172 -48.5583 39.9926 -19.015 TIMING: 43691500 CPU: 10380.9, 0.00864429/step Wall: 10380.9, 0.00864429/step, 15.1479 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43691500 1896.5427 10371.1819 6857.0804 93.8524 -67691.1110 -798.5480 0.0000 0.0000 22120.8768 -27150.1248 312.6496 -49271.0016 -26966.5680 310.8854 -179.5478 -148.6814 310933.2653 2.5390 2.3589 PRESSURE: 43692000 462.289 74.0643 -151.797 74.0643 -40.712 -222.423 -151.797 -222.423 -105.606 GPRESSURE: 43692000 441.143 82.491 57.9608 -9.71448 -78.3257 -250.908 -85.5834 -211.816 -5.34354 PRESSAVG: 43692000 7.00881 50.5113 22.8632 50.5113 52.2639 -2.6361 22.8632 -2.6361 -7.79304 GPRESSAVG: 43692000 5.3487 51.3504 24.8021 49.9514 53.7318 -3.30298 24.7233 -2.21333 -8.06696 TIMING: 43692000 CPU: 10385.2, 0.0085677/step Wall: 10385.2, 0.0085677/step, 15.0125 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43692000 1856.9476 10407.7737 6835.7597 90.3769 -67742.7005 -749.5738 0.0000 0.0000 22052.9288 -27248.4876 311.6892 -49301.4164 -27077.8435 311.7359 105.3237 119.1578 308163.8849 17.1599 17.0045 PRESSURE: 43692500 -718.337 -147.451 -44.2586 -147.451 -170.589 97.066 -44.2586 97.066 208.616 GPRESSURE: 43692500 -720.714 -163.631 -2.14488 41.067 -164.781 -69.9637 102.552 27.0441 234.069 PRESSAVG: 43692500 22.684 69.7444 -5.54558 69.7444 -35.6288 -3.38507 -5.54558 -3.38507 11.8489 GPRESSAVG: 43692500 21.7325 69.2974 -6.33799 71.6469 -36.3764 -1.01384 -6.14359 -4.68079 9.26274 TIMING: 43692500 CPU: 10389.5, 0.00850427/step Wall: 10389.5, 0.00850427/step, 14.9002 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43692500 1868.2657 10316.8997 6761.5146 81.1465 -67594.1614 -673.0155 0.0000 0.0000 22018.3347 -27221.0157 311.2003 -49239.3504 -27051.8500 311.0352 -226.7702 -217.1418 312061.0196 -0.3653 -1.7937 LDB: ============= START OF LOAD BALANCING ============== 10393.1 LDB: ============== END OF LOAD BALANCING =============== 10393.1 LDB: =============== DONE WITH MIGRATION ================ 10393.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10393.4 LDB: Largest compute 3054 load 0.042093 is 14.0% of average load 0.300721 LDB: Average compute 0.010241 is 3.4% of average load 0.300721 LDB: TIME 10393.4 LOAD: AVG 0.300721 MAX 0.325445 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10393.5 LOAD: AVG 0.300721 MAX 0.325445 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10393.5 LOAD: AVG 0.300721 MAX 0.3171 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10393.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10393.5 PRESSURE: 43693000 -399.48 389.665 -165.769 389.665 564.272 -181.737 -165.769 -181.737 92.2631 GPRESSURE: 43693000 -215.67 262.669 -161.529 211.156 402.302 -68.4415 -209.229 -109.977 108.727 PRESSAVG: 43693000 24.5636 15.8604 39.0172 15.8604 -19.5878 32.2883 39.0172 32.2883 -9.45163 GPRESSAVG: 43693000 24.0333 17.0182 40.5787 15.5301 -20.3533 31.8301 39.7851 32.1557 -9.64269 TIMING: 43693000 CPU: 10393.7, 0.00848194/step Wall: 10393.7, 0.00848193/step, 14.8599 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43693000 1899.7795 10351.3450 6816.6812 81.8140 -67694.7959 -726.9946 0.0000 0.0000 21944.0318 -27328.1390 310.1501 -49272.1708 -27164.0714 310.8941 85.6853 98.4532 311357.5992 -1.4920 -1.9876 PRESSURE: 43693500 11.9987 388.371 212.816 388.371 446.995 423.853 212.816 423.853 -458.003 GPRESSURE: 43693500 69.8794 224.924 73.6562 422.317 481.95 353.72 170.135 153.5 -513.525 PRESSAVG: 43693500 30.8278 -50.7433 41.989 -50.7433 -10.3483 53.616 41.989 53.616 -6.2603 GPRESSAVG: 43693500 31.2866 -48.7282 40.8341 -52.9744 -10.4124 55.9608 40.3796 51.0564 -7.58941 TIMING: 43693500 CPU: 10398, 0.008533/step Wall: 10398, 0.008533/step, 14.9482 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43693500 1858.3219 10348.4950 6792.8723 98.5992 -67759.7634 -624.1959 0.0000 0.0000 21861.9029 -27423.7680 308.9893 -49285.6709 -27255.4461 310.6991 0.3301 12.7678 310376.8637 4.7397 4.4283 PRESSURE: 43694000 -724.806 -111.582 26.3874 -111.582 120.787 33.1231 26.3874 33.1231 -487.904 GPRESSURE: 43694000 -526.03 -2.91565 41.5713 65.2316 46.644 113.463 93.3072 -75.0953 -536.869 PRESSAVG: 43694000 -9.24818 19.2315 10.1132 19.2315 -25.6975 -40.6812 10.1132 -40.6812 12.8651 GPRESSAVG: 43694000 -7.62146 20.1414 9.72604 21.5825 -27.4767 -41.4682 11.0797 -41.4058 10.8398 TIMING: 43694000 CPU: 10402.2, 0.00851834/step Wall: 10402.2, 0.00851834/step, 14.9213 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43694000 1877.1600 10327.8157 6762.6425 82.1496 -67684.8605 -671.4125 0.0000 0.0000 21918.3499 -27388.1553 309.7871 -49306.5052 -27224.4303 310.2348 -363.9745 -338.7516 311703.4850 -7.3602 -8.0861 LDB: ============= START OF LOAD BALANCING ============== 10406.7 LDB: ============== END OF LOAD BALANCING =============== 10406.7 LDB: =============== DONE WITH MIGRATION ================ 10406.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10407.1 LDB: Largest compute 98 load 0.041039 is 13.6% of average load 0.301588 LDB: Average compute 0.010255 is 3.4% of average load 0.301588 LDB: TIME 10407.1 LOAD: AVG 0.301588 MAX 0.32929 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10407.1 LOAD: AVG 0.301588 MAX 0.32929 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10407.1 LOAD: AVG 0.301588 MAX 0.317569 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10407.1 LDB: =============== DONE WITH MIGRATION ================ 10407.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43694500 -83.8183 -34.8069 43.7453 -34.8069 -386.912 216.16 43.7453 216.16 -966.992 GPRESSURE: 43694500 -146.591 164.786 17.1582 -77.9261 -362.212 152.813 12.5972 200.785 -872.288 PRESSAVG: 43694500 -41.677 1.18029 27.6974 1.18029 20.9422 2.91026 27.6974 2.91026 1.67096 GPRESSAVG: 43694500 -41.3681 -1.55416 28.7908 -1.73085 20.8846 2.20098 26.7048 2.72167 3.52469 TIMING: 43694500 CPU: 10406.5, 0.00855766/step Wall: 10406.5, 0.00855766/step, 14.989 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43694500 1940.7988 10307.3388 6742.9332 75.4446 -67822.3110 -704.1290 0.0000 0.0000 21985.3538 -27474.5708 310.7341 -49459.9246 -27300.1242 308.9166 -479.2406 -460.3635 310489.6055 -6.3546 -5.6530 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 -480.973 156.369 46.647 156.369 -31.7394 50.5025 46.647 50.5025 468.985 GPRESSURE: 43695000 -294.179 74.8649 25.3534 -20.6446 -5.72283 -99.3112 61.5609 3.71773 309.966 PRESSAVG: 43695000 -21.2753 -45.2725 -13.8581 -45.2725 16.6426 40.0625 -13.8581 40.0625 13.3527 GPRESSAVG: 43695000 -21.127 -44.1091 -14.1242 -43.8357 16.5779 40.9321 -14.3796 39.3145 12.885 TIMING: 43695000 CPU: 10410.8, 0.00855287/step Wall: 10410.8, 0.00855287/step, 14.9794 hours remaining, 3850.585938 MB of memory 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 1803.8254 10340.4500 6788.3664 94.5373 -67661.4543 -723.0065 0.0000 0.0000 22027.2177 -27330.0639 311.3258 -49357.2816 -27154.1730 309.7214 -14.5757 3.3547 310147.0512 2.9067 2.7786 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43695000 PRESSURE: 43695500 -468.38 94.1927 -311.574 94.1927 -787.884 -141.23 -311.574 -141.23 -367.319 GPRESSURE: 43695500 -499.107 277.618 -401.66 269.79 -726.244 -108.555 -248.909 -187.55 -390.191 PRESSAVG: 43695500 10.5526 -29.9258 -26.423 -29.9258 76.2686 -7.2973 -26.423 -7.2973 -16.8542 GPRESSAVG: 43695500 9.16737 -28.9257 -27.9202 -32.2812 76.6538 -8.63921 -26.3802 -6.01209 -17.3812 TIMING: 43695500 CPU: 10415, 0.0085147/step Wall: 10415, 0.0085147/step, 14.9114 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43695500 1879.4552 10328.1375 6835.8141 93.1617 -67803.4661 -841.1420 0.0000 0.0000 21971.1308 -27536.9087 310.5331 -49508.0395 -27364.2260 309.6257 -541.1944 -538.5141 311500.3545 23.3223 22.8133 LDB: ============= START OF LOAD BALANCING ============== 10420.4 LDB: ============== END OF LOAD BALANCING =============== 10420.4 LDB: =============== DONE WITH MIGRATION ================ 10420.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10420.7 LDB: Largest compute 98 load 0.040841 is 13.6% of average load 0.300869 LDB: Average compute 0.010256 is 3.4% of average load 0.300869 LDB: TIME 10420.7 LOAD: AVG 0.300869 MAX 0.324455 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10420.7 LOAD: AVG 0.300869 MAX 0.324455 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10420.7 LOAD: AVG 0.300869 MAX 0.316791 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10420.7 LDB: =============== DONE WITH MIGRATION ================ 10420.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43696000 62.8946 72.7297 -126.855 72.7297 299.786 -230.639 -126.855 -230.639 -250.135 GPRESSURE: 43696000 120.456 87.9852 -26.7882 16.5216 263.796 -313.626 -183.783 63.1286 -161.282 PRESSAVG: 43696000 -42.447 -31.5802 -26.7781 -31.5801 37.8274 -7.79405 -26.7781 -7.79405 -4.26067 GPRESSAVG: 43696000 -41.3558 -32.2006 -29.2143 -29.4002 38.2753 -7.77889 -27.2814 -6.08861 -2.27891 TIMING: 43696000 CPU: 10419.3, 0.00849051/step Wall: 10419.3, 0.00849051/step, 14.8678 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43696000 1858.3812 10262.8559 6828.2844 77.9885 -67959.1253 -457.6698 0.0000 0.0000 21938.8090 -27450.4763 310.0763 -49389.2853 -27279.6731 309.5655 37.5151 74.3232 311594.0447 -2.9601 -1.7865 PRESSURE: 43696500 -861.195 -294.682 212.129 -294.682 -571.144 401.988 212.129 401.988 -371.554 GPRESSURE: 43696500 -762.662 -395.198 310.668 -211.583 -593.151 208.291 184.245 153.483 -417.417 PRESSAVG: 43696500 -20.5487 -39.3549 -15.2137 -39.3549 26.6673 21.8466 -15.2137 21.8466 21.6784 GPRESSAVG: 43696500 -19.1926 -39.0516 -13.279 -38.888 25.8478 21.3258 -15.3907 22.3549 21.9248 TIMING: 43696500 CPU: 10423.5, 0.00851985/step Wall: 10423.5, 0.00851985/step, 14.918 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43696500 1897.3341 10444.0896 6838.0435 86.5888 -67854.3404 -523.4438 0.0000 0.0000 21995.5135 -27116.2147 310.8777 -49111.7282 -26940.3836 310.1150 -601.2974 -591.0766 312245.5218 9.2657 9.5267 PRESSURE: 43697000 -30.7224 -81.6003 -358.496 -81.6003 322.758 -14.3767 -358.496 -14.3767 756.569 GPRESSURE: 43697000 73.8011 -88.5321 -278.024 -70.4851 379.857 -44.2215 -332.8 -40.4212 615.451 PRESSAVG: 43697000 -4.71676 51.3133 43.7472 51.3133 -37.3628 33.1305 43.7472 33.1305 -4.49309 GPRESSAVG: 43697000 -2.08625 51.3546 44.2614 51.6574 -35.5987 34.8193 44.3015 33.2965 -4.47795 TIMING: 43697000 CPU: 10427.8, 0.008561/step Wall: 10427.8, 0.008561/step, 14.9889 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43697000 1889.3535 10207.0023 6843.8653 82.6708 -67600.9671 -691.5121 0.0000 0.0000 21946.4645 -27323.1229 310.1845 -49269.5874 -27149.3505 310.9044 349.5346 356.3697 311290.9998 -15.5242 -14.0543 PRESSURE: 43697500 -456.149 -143.676 462.346 -143.676 -59.7918 -164.147 462.346 -164.147 96.9581 GPRESSURE: 43697500 -397.159 13.1842 403.141 -158.785 -25.9647 -156.81 682.184 -260.374 10.0398 PRESSAVG: 43697500 -20.6976 14.1486 -3.63922 14.1486 -1.73894 8.16828 -3.63922 8.16828 -9.90803 GPRESSAVG: 43697500 -20.7719 15.957 -4.16539 12.2747 -0.866925 8.60428 -3.81299 6.46571 -8.09217 TIMING: 43697500 CPU: 10432.1, 0.0085034/step Wall: 10432.1, 0.0085034/step, 14.8869 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43697500 1895.8983 10324.9637 6804.1650 78.8879 -68098.4215 -416.6126 0.0000 0.0000 21938.8297 -27472.2896 310.0766 -49411.1193 -27293.8262 309.8576 -139.6610 -137.6947 311104.2066 -10.7815 -9.9103 LDB: ============= START OF LOAD BALANCING ============== 10434 LDB: ============== END OF LOAD BALANCING =============== 10434 LDB: =============== DONE WITH MIGRATION ================ 10434 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10434.4 LDB: Largest compute 3195 load 0.039763 is 13.2% of average load 0.300228 LDB: Average compute 0.010268 is 3.4% of average load 0.300228 LDB: TIME 10434.4 LOAD: AVG 0.300228 MAX 0.320476 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10434.4 LOAD: AVG 0.300228 MAX 0.320476 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10434.4 LOAD: AVG 0.300228 MAX 0.316517 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10434.4 LDB: =============== DONE WITH MIGRATION ================ 10434.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43698000 -348.96 103.507 -24.2147 103.507 -168.716 -358.584 -24.2147 -358.584 297.564 GPRESSURE: 43698000 -224.733 177.65 -71.0045 201.492 -117.127 -296.198 214.896 6.85522 236.061 PRESSAVG: 43698000 2.66347 33.2663 11.4886 33.2663 46.5028 -44.7445 11.4886 -44.7445 10.2453 GPRESSAVG: 43698000 4.68149 32.9751 11.9959 34.9638 46.6756 -43.2144 11.3375 -44.6743 10.0893 TIMING: 43698000 CPU: 10436.3, 0.00849881/step Wall: 10436.3, 0.00849881/step, 14.8776 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43698000 1889.7382 10335.3033 6796.9680 82.8992 -67904.5952 -486.2902 0.0000 0.0000 22037.5194 -27248.4574 311.4714 -49285.9767 -27071.3373 310.7677 -73.3708 -35.2663 312247.1158 19.8038 20.4821 PRESSURE: 43698500 -56.5376 -19.6561 -277.372 -19.6561 -900.102 -110.969 -277.372 -110.969 -300.64 GPRESSURE: 43698500 -79.4125 -171.033 -246.203 98.1463 -731.557 -169.182 -204.69 -219.858 -360.591 PRESSAVG: 43698500 -25.5906 -15.7199 -32.4435 -15.7199 -16.6733 -45.9504 -32.4435 -45.9504 43.5087 GPRESSAVG: 43698500 -26.5491 -14.5001 -32.0519 -16.4771 -14.8336 -46.9656 -31.3446 -46.0917 43.3277 TIMING: 43698500 CPU: 10440.5, 0.008452/step Wall: 10440.5, 0.008452/step, 14.7945 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43698500 1927.6988 10306.0386 6816.9995 86.4655 -67734.8199 -566.3069 0.0000 0.0000 22002.5766 -27161.3479 310.9776 -49163.9245 -26986.2951 311.3664 -419.0935 -390.5202 312395.0743 0.4149 0.6483 PRESSURE: 43699000 267.576 -69.0895 -113.416 -69.0895 -22.9323 97.8613 -113.416 97.8613 290.552 GPRESSURE: 43699000 353.387 -261.427 -57.0588 139.268 -13.9099 237.225 -43.2869 -90.5907 330.157 PRESSAVG: 43699000 44.1439 -7.16815 54.4532 -7.16815 -44.6106 2.77839 54.4532 2.77839 -25.6763 GPRESSAVG: 43699000 45.2041 -7.65399 54.417 -5.82941 -43.7214 1.86089 56.5958 2.72051 -26.1211 TIMING: 43699000 CPU: 10444.8, 0.0084732/step Wall: 10444.8, 0.0084732/step, 14.8305 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43699000 1883.8481 10424.5147 6814.1180 82.5820 -67909.5085 -372.4431 0.0000 0.0000 21979.9487 -27096.9402 310.6577 -49076.8888 -26926.2232 311.5057 178.3985 223.2113 311830.0488 -8.7143 -8.2128 LDB: ============= START OF LOAD BALANCING ============== 10447.6 LDB: ============== END OF LOAD BALANCING =============== 10447.6 LDB: =============== DONE WITH MIGRATION ================ 10447.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10448 LDB: Largest compute 2882 load 0.040154 is 13.3% of average load 0.301168 LDB: Average compute 0.010264 is 3.4% of average load 0.301168 LDB: TIME 10448 LOAD: AVG 0.301168 MAX 0.327239 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10448 LOAD: AVG 0.301168 MAX 0.327239 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10448 LOAD: AVG 0.301168 MAX 0.317615 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10448 LDB: =============== DONE WITH MIGRATION ================ 10448 Info: useSync: 1 useProxySync: 0 PRESSURE: 43699500 -179.654 206.442 31.0661 206.442 157.765 179.485 31.0661 179.485 297.818 GPRESSURE: 43699500 -210.666 254.137 57.8484 377.531 233.059 214.395 -77.401 5.92759 311.532 PRESSAVG: 43699500 6.4065 63.7163 -37.1439 63.7163 1.17967 11.7826 -37.1439 11.7826 -7.07046 GPRESSAVG: 43699500 5.35269 62.9343 -35.8309 63.0338 2.46781 11.443 -35.2908 12.3071 -6.86195 TIMING: 43699500 CPU: 10449.1, 0.00854928/step Wall: 10449.1, 0.00854928/step, 14.9624 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43699500 1888.5351 10404.4353 6823.1608 103.7295 -67899.4377 -521.1652 0.0000 0.0000 22079.0833 -27121.6588 312.0589 -49200.7421 -26948.2552 311.8363 91.9765 111.3081 311021.1900 0.1719 0.3195 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 -431.824 352.447 -157.914 352.447 -203.027 69.486 -157.914 69.486 519.47 GPRESSURE: 43700000 -470.654 273.2 -95.9755 488.897 -33.7217 135.268 -259.621 31.5525 516.063 PRESSAVG: 43700000 36.8041 62.841 -33.3789 62.841 -5.49918 -8.85077 -33.3789 -8.85077 -3.70478 GPRESSAVG: 43700000 35.9198 62.6408 -32.998 61.2017 -2.89638 -6.13081 -34.134 -7.96968 -4.53569 TIMING: 43700000 CPU: 10453.3, 0.00853343/step Wall: 10453.3, 0.00853343/step, 14.9335 hours remaining, 3850.585938 MB of memory 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 1830.8543 10278.2063 6785.4585 76.3189 -67463.0373 -694.5330 0.0000 0.0000 21974.7853 -27211.9470 310.5848 -49186.7323 -27044.5782 310.5067 -38.4605 3.8957 312564.3528 9.2001 9.4959 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43700000 PRESSURE: 43700500 242.771 307.208 320.287 307.208 262.369 137.312 320.287 137.312 215.614 GPRESSURE: 43700500 257.606 511.42 154.036 342.995 295.844 199.263 306.193 27.4975 209.525 PRESSAVG: 43700500 -15.3343 17.2432 -37.1696 17.2432 -16.4263 -48.1211 -37.1696 -48.1211 -12.0363 GPRESSAVG: 43700500 -14.327 18.1712 -37.5571 17.1012 -17.0812 -48.9695 -37.8121 -47.3302 -10.9838 TIMING: 43700500 CPU: 10457.6, 0.00849704/step Wall: 10457.6, 0.00849704/step, 14.8686 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43700500 1865.0021 10369.6800 6859.9189 70.5433 -67739.0575 -492.2155 0.0000 0.0000 21877.9450 -27188.1837 309.2160 -49066.1287 -27023.6399 310.2610 240.2514 254.3250 312981.8226 -14.5990 -14.1307 LDB: ============= START OF LOAD BALANCING ============== 10461.2 LDB: ============== END OF LOAD BALANCING =============== 10461.2 LDB: =============== DONE WITH MIGRATION ================ 10461.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10461.6 LDB: Largest compute 130 load 0.042045 is 14.0% of average load 0.299369 LDB: Average compute 0.010206 is 3.4% of average load 0.299369 LDB: TIME 10461.6 LOAD: AVG 0.299369 MAX 0.329053 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10461.6 LOAD: AVG 0.299369 MAX 0.329053 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10461.6 LOAD: AVG 0.299369 MAX 0.315215 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10461.6 LDB: =============== DONE WITH MIGRATION ================ 10461.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43701000 -42.4989 409.628 -189.546 409.628 581.342 93.8713 -189.546 93.8713 557.533 GPRESSURE: 43701000 206.46 297.509 -160.338 97.108 440.118 6.00507 -309.569 -0.260992 461.598 PRESSAVG: 43701000 57.9605 -6.89832 -89.456 -6.89832 -104.257 53.9092 -89.456 53.9092 -19.3071 GPRESSAVG: 43701000 57.8621 -5.05147 -89.8802 -6.66936 -105.454 54.2018 -90.7191 53.3803 -19.3014 TIMING: 43701000 CPU: 10461.8, 0.00848437/step Wall: 10461.8, 0.00848437/step, 14.8453 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43701000 1913.8351 10270.8487 6821.6802 73.5477 -67904.6857 -477.3985 0.0000 0.0000 22151.7152 -27150.4573 313.0854 -49302.1725 -26973.8440 310.7418 365.4587 369.3919 311065.5688 -21.8678 -22.2978 PRESSURE: 43701500 333.059 114.873 204.014 114.873 -246.573 120.328 204.014 120.328 59.2528 GPRESSURE: 43701500 324.189 396.786 -51.576 100.202 -214.364 203.907 316.338 267.144 92.466 PRESSAVG: 43701500 9.89835 -51.4368 -28.0463 -51.4368 21.6736 57.7809 -28.0463 57.7809 5.0018 GPRESSAVG: 43701500 11.206 -50.9607 -29.5133 -48.4808 19.1432 59.2082 -26.7268 56.5866 5.10534 TIMING: 43701500 CPU: 10466.1, 0.00856583/step Wall: 10466.1, 0.00856583/step, 14.9866 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43701500 1873.0054 10359.9438 6779.2872 75.4103 -67778.5248 -594.0122 0.0000 0.0000 21976.9208 -27307.9696 310.6149 -49284.8904 -27138.1878 310.7132 48.5797 67.4303 311261.1714 12.1913 11.8182 PRESSURE: 43702000 -115.293 -230.899 -445.545 -230.899 -155.567 -440.034 -445.545 -440.034 -261.903 GPRESSURE: 43702000 120.576 -230.139 -519.182 -118.937 -139.054 -546.327 -270.145 -281.721 -417.102 PRESSAVG: 43702000 -82.5185 -29.8679 9.05617 -29.8679 4.67753 29.4002 9.05617 29.4002 -10.302 GPRESSAVG: 43702000 -83.4478 -31.7469 9.84981 -30.6785 5.3162 30.496 6.98248 28.9867 -11.1049 TIMING: 43702000 CPU: 10470.4, 0.00863811/step Wall: 10470.4, 0.00863811/step, 15.1119 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43702000 1843.1112 10355.8195 6771.2888 74.7793 -67760.1084 -520.4235 0.0000 0.0000 21928.4346 -27307.0986 309.9297 -49235.5331 -27128.2853 310.1890 -177.5877 -145.1932 312139.9172 -29.3810 -29.7455 LDB: ============= START OF LOAD BALANCING ============== 10475 LDB: ============== END OF LOAD BALANCING =============== 10475 LDB: =============== DONE WITH MIGRATION ================ 10475 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10475.3 LDB: Largest compute 2942 load 0.045571 is 15.2% of average load 0.300511 LDB: Average compute 0.010233 is 3.4% of average load 0.300511 LDB: TIME 10475.3 LOAD: AVG 0.300511 MAX 0.327115 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10475.3 LOAD: AVG 0.300511 MAX 0.327115 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10475.3 LOAD: AVG 0.300511 MAX 0.316645 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10475.3 LDB: =============== DONE WITH MIGRATION ================ 10475.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43702500 218.057 7.4957 65.6053 7.4957 -7.14811 100.287 65.6053 100.287 227.825 GPRESSURE: 43702500 100.112 -100.777 148.471 -42.2525 170.905 125.45 -28.8818 27.5303 217.075 PRESSAVG: 43702500 -2.14258 -9.49629 35.5885 -9.49629 -54.7584 52.6178 35.5885 52.6178 -22.8058 GPRESSAVG: 43702500 -3.75531 -10.8291 37.7905 -8.71034 -54.9106 50.5041 34.9522 52.3661 -22.2539 TIMING: 43702500 CPU: 10474.7, 0.00855143/step Wall: 10474.7, 0.00855143/step, 14.9591 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43702500 1797.6172 10303.5229 6805.0942 96.9161 -68084.4600 -454.0828 0.0000 0.0000 22144.4043 -27390.9882 312.9821 -49535.3925 -27211.7966 309.7908 146.2446 162.6972 310717.0422 -26.5689 -26.9732 PRESSURE: 43703000 -658.411 176.845 -26.0715 176.845 -7.12803 -181.117 -26.0715 -181.117 250.306 GPRESSURE: 43703000 -650.562 261.348 -151.442 33.4147 33.9518 5.55838 -123.383 -140.591 213.089 PRESSAVG: 43703000 82.6406 22.2422 42.2308 22.2422 -72.331 64.056 42.2308 64.056 12.8539 GPRESSAVG: 43703000 83.9499 20.5801 41.8602 21.0979 -72.5906 64.7024 42.4183 66.1479 13.755 TIMING: 43703000 CPU: 10479, 0.00867764/step Wall: 10479, 0.00867764/step, 15.1786 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43703000 1840.8360 10428.3380 6814.8256 75.7634 -67679.4760 -787.5902 0.0000 0.0000 21967.8959 -27339.4072 310.4874 -49307.3032 -27165.3565 310.6600 -138.4108 -134.5072 311047.5702 7.7212 8.3714 PRESSURE: 43703500 358.081 -39.485 -129.967 -39.485 -723.373 -111.655 -129.967 -111.655 -888.787 GPRESSURE: 43703500 286.574 -79.23 85.8629 128.999 -715.345 -101.836 50.1718 -124.08 -812.69 PRESSAVG: 43703500 24.3508 -23.7024 9.81353 -23.7024 -87.5203 69.7024 9.81353 69.7024 1.5325 GPRESSAVG: 43703500 24.9598 -21.1767 11.2782 -26.217 -87.2418 68.5629 9.65394 68.6813 1.79129 TIMING: 43703500 CPU: 10483.4, 0.00867966/step Wall: 10483.4, 0.00867966/step, 15.181 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43703500 1919.5907 10283.3352 6810.6693 101.0063 -67567.4533 -705.5439 0.0000 0.0000 21957.3325 -27201.0631 310.3381 -49158.3956 -27034.2285 310.2492 -418.0263 -413.8203 311059.6324 -20.5457 -20.1636 LDB: ============= START OF LOAD BALANCING ============== 10488.8 LDB: ============== END OF LOAD BALANCING =============== 10488.8 LDB: =============== DONE WITH MIGRATION ================ 10488.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10489.1 LDB: Largest compute 1194 load 0.039592 is 13.1% of average load 0.301407 LDB: Average compute 0.010256 is 3.4% of average load 0.301407 LDB: TIME 10489.1 LOAD: AVG 0.301407 MAX 0.324182 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10489.1 LOAD: AVG 0.301407 MAX 0.324182 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10489.1 LOAD: AVG 0.301407 MAX 0.317972 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10489.1 LDB: =============== DONE WITH MIGRATION ================ 10489.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43704000 -257.946 178.639 141.673 178.639 -166.171 74.0848 141.673 74.0848 19.7992 GPRESSURE: 43704000 -34.5985 20.5541 294.058 218.667 -182.15 111.758 249.667 -124.026 -49.9731 PRESSAVG: 43704000 37.0787 -4.02029 -25.9179 -4.02029 -49.1666 3.51099 -25.9179 3.51099 -17.1581 GPRESSAVG: 43704000 37.0209 -4.84499 -26.6073 -2.71603 -50.7975 5.01952 -25.6807 5.70905 -16.5242 TIMING: 43704000 CPU: 10487.7, 0.00859545/step Wall: 10487.7, 0.00859545/step, 15.0325 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43704000 1870.0862 10357.2731 6823.9938 85.2887 -67607.9576 -706.3021 0.0000 0.0000 21990.1644 -27187.4534 310.8021 -49177.6178 -27016.1568 310.5595 -134.7725 -88.9072 311768.4116 -9.7487 -10.1003 PRESSURE: 43704500 -846.17 30.9597 -150.692 30.9597 -339.569 -428.236 -150.692 -428.236 -728.518 GPRESSURE: 43704500 -801 -20.2531 -71.832 145 -331.521 -414.559 -135.775 -312.418 -684.045 PRESSAVG: 43704500 42.1639 -7.39276 14.9426 -7.39276 -37.1918 -10.4836 14.9426 -10.4836 -14.8913 GPRESSAVG: 43704500 42.5323 -6.69993 14.5217 -7.47969 -35.5106 -10.6699 14.4959 -10.5535 -14.6784 TIMING: 43704500 CPU: 10491.9, 0.00851171/step Wall: 10491.9, 0.00851171/step, 14.8849 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43704500 1870.2414 10351.4355 6803.1058 93.7460 -67493.6688 -821.4006 0.0000 0.0000 22125.5762 -27070.9646 312.7160 -49196.5408 -26894.3037 311.5943 -638.0858 -605.5221 311927.8689 -3.3064 -2.5523 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 -539.007 248.688 431.888 248.688 275.525 45.4277 431.888 45.4277 -513.206 GPRESSURE: 43705000 -480.449 210.532 245.18 231.048 230.062 45.4541 270.783 150.244 -510.783 PRESSAVG: 43705000 -33.2445 -22.9908 -2.38097 -22.9908 -23.9839 13.4817 -2.38097 13.4817 -9.76304 GPRESSAVG: 43705000 -32.303 -23.4865 -3.70688 -24.4286 -22.9183 11.282 -2.87895 14.6396 -8.15692 TIMING: 43705000 CPU: 10496.2, 0.00854773/step Wall: 10496.2, 0.00854773/step, 14.9467 hours remaining, 3850.585938 MB of memory 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 1819.3646 10433.9562 6839.5926 85.5940 -67613.9775 -711.0362 0.0000 0.0000 21694.7610 -27451.7454 306.6270 -49146.5064 -27287.6597 310.4756 -258.8960 -253.7231 312374.7586 -22.3305 -21.1261 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43705000 PRESSURE: 43705500 -340.07 248.523 299.028 248.523 -75.3102 194.525 299.028 194.525 259.312 GPRESSURE: 43705500 -178.87 250.237 189.106 373.063 -133.31 173.66 389.09 187.643 239.952 PRESSAVG: 43705500 43.2277 20.4444 -1.30935 20.4444 -3.62178 48.619 -1.30935 48.619 19.2651 GPRESSAVG: 43705500 43.1288 21.8668 -2.39605 19.8431 -2.74439 49.4925 -0.981573 49.973 17.5651 TIMING: 43705500 CPU: 10500.5, 0.00868942/step Wall: 10500.5, 0.00868942/step, 15.1932 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43705500 1868.4695 10379.0143 6770.7011 75.2501 -68006.6677 -604.3641 0.0000 0.0000 21887.2019 -27630.3949 309.3469 -49517.5968 -27460.6093 308.1524 -52.0225 -24.0759 310124.2662 19.6237 19.3165 LDB: ============= START OF LOAD BALANCING ============== 10502.5 LDB: ============== END OF LOAD BALANCING =============== 10502.5 LDB: =============== DONE WITH MIGRATION ================ 10502.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10502.9 LDB: Largest compute 145 load 0.041798 is 13.9% of average load 0.301119 LDB: Average compute 0.010288 is 3.4% of average load 0.301119 LDB: TIME 10502.9 LOAD: AVG 0.301119 MAX 0.333351 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10502.9 LOAD: AVG 0.301119 MAX 0.333351 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10502.9 LOAD: AVG 0.301119 MAX 0.317322 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10502.9 LDB: =============== DONE WITH MIGRATION ================ 10502.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43706000 76.7557 -89.1579 -115.412 -89.1579 -76.1994 223.874 -115.412 223.874 -269.695 GPRESSURE: 43706000 117.12 -32.7948 -128.789 67.4733 51.2227 229.778 -71.6109 313.427 -269.539 PRESSAVG: 43706000 2.17662 -39.0135 -45.9051 -39.0135 13.4826 -5.47624 -45.9051 -5.47624 -20.3174 GPRESSAVG: 43706000 1.98229 -40.9864 -45.9751 -39.5698 15.8242 -6.95738 -46.6579 -4.95372 -19.981 TIMING: 43706000 CPU: 10504.8, 0.00855365/step Wall: 10504.8, 0.00855365/step, 14.9546 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43706000 1870.3437 10274.7178 6779.4856 86.9984 -67844.4998 -624.8646 0.0000 0.0000 21953.1407 -27504.6781 310.2788 -49457.8188 -27332.2891 308.8693 -89.7130 -33.7321 310684.6788 -1.5527 -0.7248 PRESSURE: 43706500 -326.318 91.2293 176.909 91.2293 -402.956 -75.43 176.909 -75.43 -364.28 GPRESSURE: 43706500 -294.287 91.805 69.8416 17.4561 -340.532 155.312 71.6517 -334.595 -400.926 PRESSAVG: 43706500 32.3491 -31.6005 55.0285 -31.6005 -37.1662 -7.93432 55.0285 -7.93432 -13.8195 GPRESSAVG: 43706500 31.4029 -28.3733 54.4708 -30.7134 -36.2905 -8.42314 55.6198 -10.3159 -12.4248 TIMING: 43706500 CPU: 10509.1, 0.00855153/step Wall: 10509.1, 0.00855153/step, 14.9497 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43706500 1869.5127 10296.1327 6742.3231 91.8673 -67632.2769 -675.5440 0.0000 0.0000 21844.7668 -27463.2183 308.7471 -49307.9851 -27287.9225 309.4351 -364.5180 -345.2482 310972.9949 -6.2122 -5.7708 PRESSURE: 43707000 12.9447 -53.0153 -84.0805 -53.0153 198.084 -8.373 -84.0805 -8.373 -317.102 GPRESSURE: 43707000 218.6 -213.058 -183.181 34.5269 91.4407 -88.325 -11.7652 -71.8358 -293.023 PRESSAVG: 43707000 -22.4242 -38.4894 -14.2168 -38.4894 -8.83502 -64.0274 -14.2168 -64.0274 -8.78249 GPRESSAVG: 43707000 -18.6517 -41.8044 -14.4917 -43.3618 -10.0088 -62.7649 -15.4669 -62.9195 -8.151 TIMING: 43707000 CPU: 10513.4, 0.00855303/step Wall: 10513.4, 0.00855303/step, 14.9512 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43707000 1859.4522 10253.2075 6830.6621 86.8701 -67765.1593 -686.2343 0.0000 0.0000 21647.9911 -27773.2106 305.9659 -49421.2017 -27605.7050 309.1530 -35.3575 5.6726 309685.4475 -13.3472 -12.2705 LDB: ============= START OF LOAD BALANCING ============== 10516.2 LDB: ============== END OF LOAD BALANCING =============== 10516.2 LDB: =============== DONE WITH MIGRATION ================ 10516.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10516.5 LDB: Largest compute 3258 load 0.040782 is 13.5% of average load 0.301246 LDB: Average compute 0.010308 is 3.4% of average load 0.301246 LDB: TIME 10516.5 LOAD: AVG 0.301246 MAX 0.328669 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10516.5 LOAD: AVG 0.301246 MAX 0.328669 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10516.5 LOAD: AVG 0.301246 MAX 0.317573 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10516.5 LDB: =============== DONE WITH MIGRATION ================ 10516.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43707500 -112.288 175.675 -72.4272 175.675 -804.434 78.9536 -72.4272 78.9536 124.44 GPRESSURE: 43707500 -190.884 72.0662 -52.5334 212.89 -577.24 51.6728 43.9087 5.44948 59.1552 PRESSAVG: 43707500 -5.74068 -26.2849 20.2111 -26.2849 -2.8348 -28.2691 20.2111 -28.2691 26.3652 GPRESSAVG: 43707500 -5.18889 -27.9447 18.6847 -23.5054 -1.60818 -31.0885 18.3215 -29.7673 23.0107 TIMING: 43707500 CPU: 10517.6, 0.00849556/step Wall: 10517.6, 0.00849556/step, 14.8495 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43707500 1847.4283 10363.5611 6792.0544 82.9368 -67689.9561 -758.0173 0.0000 0.0000 21957.6085 -27404.3842 310.3420 -49361.9927 -27235.5178 309.9402 -264.0940 -236.3230 310162.6843 5.9299 5.4045 PRESSURE: 43708000 -432.843 -45.9856 -283.991 -45.9856 -686.205 53.1591 -283.991 53.1591 -318.63 GPRESSURE: 43708000 -502.39 151.181 -255.576 -133.721 -485.176 -37.2725 -101.664 149.143 -435.985 PRESSAVG: 43708000 -33.8908 -74.9249 -9.32501 -74.9249 44.506 -2.62054 -9.32501 -2.62054 -17.3209 GPRESSAVG: 43708000 -34.2062 -75.6106 -8.8669 -73.8149 44.9586 -2.24155 -10.3795 -1.75309 -16.0755 TIMING: 43708000 CPU: 10521.9, 0.00850994/step Wall: 10521.9, 0.00850994/step, 14.8735 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43708000 1835.9019 10340.4339 6862.2342 88.8631 -67376.5577 -958.8416 0.0000 0.0000 21982.3558 -27225.6103 310.6918 -49207.9662 -27049.5019 311.0253 -479.2259 -474.5171 311355.6757 -2.2352 -1.7744 PRESSURE: 43708500 -21.224 -95.7303 346.482 -95.7303 -42.5405 -382.623 346.482 -382.623 410.006 GPRESSURE: 43708500 -28.4848 -244.003 305.78 -63.0663 12.2785 -344.643 308.169 -540.283 425.456 PRESSAVG: 43708500 28.5621 -2.15483 65.9314 -2.15483 -10.8896 24.7789 65.9314 24.7789 -4.19649 GPRESSAVG: 43708500 27.6026 -2.68147 65.8077 -1.83469 -11.6286 24.7353 64.1111 22.855 -4.72603 TIMING: 43708500 CPU: 10526.1, 0.00851322/step Wall: 10526.1, 0.00851322/step, 14.878 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43708500 1915.9173 10324.0272 6840.0716 70.9169 -68129.6171 -457.8767 0.0000 0.0000 22024.3158 -27412.2449 311.2848 -49436.5607 -27247.1569 310.7429 115.4139 136.4167 309635.1239 4.4920 3.7493 LDB: ============= START OF LOAD BALANCING ============== 10529.8 LDB: ============== END OF LOAD BALANCING =============== 10529.8 LDB: =============== DONE WITH MIGRATION ================ 10529.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10530.1 LDB: Largest compute 2970 load 0.042996 is 14.3% of average load 0.300104 LDB: Average compute 0.010227 is 3.4% of average load 0.300104 LDB: TIME 10530.1 LOAD: AVG 0.300104 MAX 0.326989 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10530.1 LOAD: AVG 0.300104 MAX 0.326989 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10530.1 LOAD: AVG 0.300104 MAX 0.316395 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10530.1 LDB: =============== DONE WITH MIGRATION ================ 10530.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43709000 157.7 292.445 -133.793 292.445 -669.884 193.587 -133.793 193.587 492.53 GPRESSURE: 43709000 163.213 254.972 -215.17 242.771 -474.561 220.045 -14.7807 220.128 347.891 PRESSAVG: 43709000 3.82855 -35.1335 87.2343 -35.1335 -2.67929 -14.8654 87.2343 -14.8654 -3.6221 GPRESSAVG: 43709000 2.78003 -32.821 88.2043 -35.0549 -3.14106 -13.9919 88.1765 -13.759 -3.74018 TIMING: 43709000 CPU: 10530.4, 0.00851048/step Wall: 10530.4, 0.00851048/step, 14.8721 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43709000 1850.5857 10230.5765 6790.9940 78.2707 -67712.3016 -672.6693 0.0000 0.0000 21901.8180 -27532.7260 309.5535 -49434.5440 -27360.0120 309.6339 -6.5514 12.1811 310963.8614 -0.8243 -1.3671 PRESSURE: 43709500 526.664 -175.74 190.23 -175.74 -543.999 192.848 190.23 192.848 -563.857 GPRESSURE: 43709500 505.361 -64.2035 209.856 -292.917 -592.133 108.866 295.234 215.304 -483.001 PRESSAVG: 43709500 -15.315 -17.849 -3.94794 -17.849 -26.2303 69.2932 -3.94794 69.2932 -15.3606 GPRESSAVG: 43709500 -14.8985 -17.5868 -3.48732 -19.0935 -27.9027 68.2438 -4.47593 66.9977 -13.804 TIMING: 43709500 CPU: 10534.6, 0.00848169/step Wall: 10534.6, 0.00848169/step, 14.8206 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43709500 1854.0492 10204.6501 6772.0125 101.7891 -67761.6543 -598.8073 0.0000 0.0000 21854.8967 -27573.0640 308.8903 -49427.9607 -27397.1960 308.6989 -193.7309 -189.9243 311263.5278 -18.9686 -18.8684 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 894.842 204.64 391.933 204.64 -196.65 -403.678 391.933 -403.678 -836.515 GPRESSURE: 43710000 745.549 -17.3256 203.623 218.006 -237.455 -277.848 73.5968 -323.088 -616.359 PRESSAVG: 43710000 12.2482 -32.0606 -31.3376 -32.0606 -19.2786 -0.300738 -31.3376 -0.300738 -4.93939 GPRESSAVG: 43710000 12.0772 -32.4069 -30.8143 -30.7951 -18.5911 1.25229 -31.7805 0.693449 -5.31534 TIMING: 43710000 CPU: 10538.9, 0.0085925/step Wall: 10538.9, 0.0085925/step, 15.013 hours remaining, 3850.585938 MB of memory 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 1835.0671 10272.0914 6855.6015 79.3266 -67873.2843 -562.9791 0.0000 0.0000 21862.5896 -27531.5872 308.9990 -49394.1767 -27359.3738 308.3391 -46.1077 -36.0882 310677.6530 -3.9899 -3.9431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43710000 LDB: ============= START OF LOAD BALANCING ============== 10543.4 LDB: ============== END OF LOAD BALANCING =============== 10543.4 LDB: =============== DONE WITH MIGRATION ================ 10543.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10543.8 LDB: Largest compute 3191 load 0.039992 is 13.3% of average load 0.301216 LDB: Average compute 0.010285 is 3.4% of average load 0.301216 LDB: TIME 10543.8 LOAD: AVG 0.301216 MAX 0.331981 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10543.8 LOAD: AVG 0.301216 MAX 0.331981 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10543.8 LOAD: AVG 0.301216 MAX 0.317366 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10543.8 LDB: =============== DONE WITH MIGRATION ================ 10543.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43710500 41.0228 423.763 14.3368 423.763 37.1288 -79.4922 14.3368 -79.4922 -127.794 GPRESSURE: 43710500 31.7328 431.418 250.319 325.451 -108.278 18.7832 -204.896 -71.3664 -8.04717 PRESSAVG: 43710500 36.3358 16.9189 31.4509 16.9189 7.06927 51.5855 31.4509 51.5855 -11.2296 GPRESSAVG: 43710500 32.4817 19.041 30.836 16.4106 7.27947 52.6404 32.3028 51.9471 -10.0313 TIMING: 43710500 CPU: 10543.2, 0.00848328/step Wall: 10543.2, 0.00848328/step, 14.821 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43710500 1854.6592 10326.1434 6847.6973 82.6820 -67917.5960 -627.4323 0.0000 0.0000 22007.5613 -27426.2851 311.0480 -49433.8464 -27253.7727 310.0320 -16.5475 -28.1974 310431.4105 10.7251 9.9099 PRESSURE: 43711000 -287.574 25.4865 20.9636 25.4865 164.744 -230.678 20.9636 -230.678 20.2001 GPRESSURE: 43711000 -205.653 -248.696 131.089 -54.5701 60.6587 -67.7308 -36.7066 79.1273 78.8356 PRESSAVG: 43711000 -36.4926 77.7661 35.2455 77.7661 37.1787 47.3114 35.2455 47.3114 1.57672 GPRESSAVG: 43711000 -35.6549 77.122 36.3729 77.3323 36.6149 45.3863 32.8597 50.0758 0.784606 TIMING: 43711000 CPU: 10547.4, 0.00853635/step Wall: 10547.4, 0.00853635/step, 14.9125 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43711000 1867.3278 10350.4735 6820.4143 80.8327 -67591.4057 -694.8318 0.0000 0.0000 21720.3277 -27446.8614 306.9883 -49167.1891 -27283.3758 310.1969 -34.2102 -22.0529 309828.4846 0.7542 0.5815 PRESSURE: 43711500 55.8082 -38.8027 -32.3293 -38.8027 -814.13 -183.096 -32.3293 -183.096 121.508 GPRESSURE: 43711500 30.9198 -267.332 34.749 187.591 -888.981 -44.4055 39.5154 -168.848 244.377 PRESSAVG: 43711500 5.42093 -1.94869 87.1562 -1.94869 23.0626 31.3389 87.1562 31.3389 -16.7052 GPRESSAVG: 43711500 6.60805 -1.40777 86.6888 -1.54789 22.9311 30.8373 89.8134 28.9928 -17.1828 TIMING: 43711500 CPU: 10551.7, 0.00851946/step Wall: 10551.7, 0.00851946/step, 14.8818 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43711500 1850.6855 10245.4873 6785.0252 90.9760 -67703.4775 -715.0214 0.0000 0.0000 21936.4219 -27509.9029 310.0425 -49446.3248 -27333.6372 310.3456 -212.2715 -204.5614 310656.2211 3.9261 4.1188 LDB: ============= START OF LOAD BALANCING ============== 10557.1 LDB: ============== END OF LOAD BALANCING =============== 10557.1 LDB: =============== DONE WITH MIGRATION ================ 10557.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10557.4 LDB: Largest compute 98 load 0.040393 is 13.4% of average load 0.300418 LDB: Average compute 0.010245 is 3.4% of average load 0.300418 LDB: TIME 10557.4 LOAD: AVG 0.300418 MAX 0.327271 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10557.4 LOAD: AVG 0.300418 MAX 0.327271 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10557.4 LOAD: AVG 0.300418 MAX 0.316393 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10557.4 LDB: =============== DONE WITH MIGRATION ================ 10557.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43712000 351.795 438.467 240.87 438.467 -253.331 -13.2632 240.87 -13.2632 -453.618 GPRESSURE: 43712000 227.436 424.909 140.738 551.602 -104.318 112.476 285.159 -121.849 -435.369 PRESSAVG: 43712000 12.3578 -57.577 56.2105 -57.577 29.7046 -36.6388 56.2105 -36.6388 1.87256 GPRESSAVG: 43712000 13.3662 -56.461 57.5129 -57.6536 29.5565 -36.9545 55.2352 -34.1677 2.06673 TIMING: 43712000 CPU: 10556, 0.00857959/step Wall: 10556, 0.00857959/step, 14.9857 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43712000 1862.5912 10294.6458 6784.8939 84.5584 -68022.2394 -593.3124 0.0000 0.0000 22106.4840 -27482.3786 312.4461 -49588.8626 -27310.1697 309.8930 -118.3849 -104.0838 310439.3611 14.6450 14.9965 PRESSURE: 43712500 37.5773 -45.5274 -24.9421 -45.5274 -172.71 241.928 -24.9421 241.928 -257.886 GPRESSURE: 43712500 4.49529 118.695 -95.7262 6.74429 -199.669 117.798 47.8227 329.547 -168.427 PRESSAVG: 43712500 84.9731 -46.0288 47.537 -46.0288 -17.0131 -5.12431 47.537 -5.12431 -4.31777 GPRESSAVG: 43712500 85.192 -48.1647 47.1259 -43.5204 -14.8822 -6.40649 48.4048 -5.8311 -4.97141 TIMING: 43712500 CPU: 10560.2, 0.00847253/step Wall: 10560.2, 0.00847253/step, 14.7975 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43712500 1869.6295 10224.6542 6752.8975 90.6190 -67990.6277 -532.1720 0.0000 0.0000 21910.9572 -27674.0423 309.6826 -49584.9995 -27498.1329 308.5099 -131.0064 -121.2001 311244.4559 21.2141 21.7795 PRESSURE: 43713000 127.747 -60.7306 28.2119 -60.7306 -468.353 -76.9297 28.2119 -76.9297 -452.004 GPRESSURE: 43713000 380.765 -191.611 45.8416 -251.829 -502.947 91.1544 106.388 53.6146 -628.418 PRESSAVG: 43713000 17.8862 1.05769 38.7829 1.05769 -55.7468 49.4257 38.7829 49.4257 20.84 GPRESSAVG: 43713000 18.0261 2.0003 40.3797 -0.447053 -58.1774 49.3702 38.2771 50.9827 21.077 TIMING: 43713000 CPU: 10564.5, 0.00849556/step Wall: 10564.5, 0.00849556/step, 14.8366 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43713000 1848.4826 10207.0577 6793.2512 88.7439 -68088.0378 -466.9506 0.0000 0.0000 21833.2296 -27784.2235 308.5841 -49617.4531 -27608.1827 308.1607 -264.2034 -250.2001 310622.9696 -5.6735 -6.3581 PRESSURE: 43713500 -295.203 -27.5563 235.941 -27.5563 154.874 -332.459 235.941 -332.459 238.801 GPRESSURE: 43713500 -36.5759 35.4952 217.972 -244.059 103.416 -300.928 93.74 -134.93 167.806 PRESSAVG: 43713500 -1.96091 7.2667 15.7866 7.2667 46.467 -12.3773 15.7866 -12.3773 4.96131 GPRESSAVG: 43713500 -3.19252 8.01728 13.9312 8.54481 47.2082 -11.7176 17.2237 -14.0845 4.72925 TIMING: 43713500 CPU: 10568.7, 0.00850963/step Wall: 10568.7, 0.00850963/step, 14.8599 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43713500 1886.2972 10330.7029 6798.3323 82.3965 -67724.0685 -622.5226 0.0000 0.0000 21755.2584 -27493.6040 307.4820 -49248.8624 -27325.4550 309.0126 32.8241 78.2156 310895.8729 16.4891 16.2483 LDB: ============= START OF LOAD BALANCING ============== 10570.7 LDB: ============== END OF LOAD BALANCING =============== 10570.7 LDB: =============== DONE WITH MIGRATION ================ 10570.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10571 LDB: Largest compute 2882 load 0.040505 is 13.4% of average load 0.302068 LDB: Average compute 0.010288 is 3.4% of average load 0.302068 LDB: TIME 10571 LOAD: AVG 0.302068 MAX 0.324415 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10571 LOAD: AVG 0.302068 MAX 0.324415 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10571 LOAD: AVG 0.302068 MAX 0.3183 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10571 LDB: =============== DONE WITH MIGRATION ================ 10571 Info: useSync: 1 useProxySync: 0 PRESSURE: 43714000 269.949 95.4388 174.822 95.4388 -916.522 376.712 174.822 376.712 -143.393 GPRESSURE: 43714000 237.218 276.13 155.934 54.7596 -906.964 288.537 101.364 321.698 -93.4619 PRESSAVG: 43714000 61.372 7.55771 -12.9764 7.55771 -38.5316 -15.1803 -12.9764 -15.1803 16.6598 GPRESSAVG: 43714000 61.912 7.14157 -11.7674 9.14209 -40.6898 -15.6831 -12.2583 -13.6113 16.0746 TIMING: 43714000 CPU: 10573, 0.00848936/step Wall: 10573, 0.00848936/step, 14.8234 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43714000 1901.4142 10356.1448 6791.4664 69.3460 -67608.6331 -795.9363 0.0000 0.0000 21802.3999 -27483.7982 308.1483 -49286.1981 -27317.8303 310.1895 -263.3219 -254.4027 310602.0526 13.1667 12.4322 PRESSURE: 43714500 140.749 -159.469 -206.802 -159.469 30.6812 255.503 -206.802 255.503 -238.111 GPRESSURE: 43714500 78.4758 -252.373 2.93871 -24.111 -50.1424 505.05 -326.593 96.1591 -113.158 PRESSAVG: 43714500 12.9482 27.9538 -12.2313 27.9538 -63.2172 53.5511 -12.2313 53.5511 -25.477 GPRESSAVG: 43714500 11.8157 27.4066 -12.236 27.653 -63.06 54.4849 -12.8897 51.6377 -26.5379 TIMING: 43714500 CPU: 10577.2, 0.00851791/step Wall: 10577.2, 0.00851791/step, 14.872 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43714500 1863.0621 10426.2851 6755.4599 70.9010 -67668.2561 -777.8942 0.0000 0.0000 21785.5036 -27544.9386 307.9095 -49330.4422 -27372.1558 309.4529 -22.2270 -28.2748 310613.6957 -25.2487 -25.9274 PRESSURE: 43715000 352.347 221.339 -80.1322 221.339 68.8016 -17.3384 -80.1322 -17.3384 583.263 GPRESSURE: 43715000 354.451 184.736 -73.968 78.1941 158.644 177.419 -320.265 -11.2559 541.01 PRESSAVG: 43715000 41.3716 -46.301 -24.9869 -46.301 -29.4806 -21.5415 -24.9869 -21.5415 38.9524 GPRESSAVG: 43715000 41.763 -46.0078 -25.5355 -42.898 -27.549 -22.3594 -26.8249 -22.5548 37.6495 TIMING: 43715000 CPU: 10581.5, 0.00853629/step Wall: 10581.5, 0.00853629/step, 14.9029 hours remaining, 3850.585938 MB of memory 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 1910.4398 10368.6024 6845.4696 86.9346 -67524.1843 -688.1369 0.0000 0.0000 21865.7394 -27135.1353 309.0435 -49000.8747 -26977.9794 310.5508 334.8038 351.3682 310137.3964 16.9478 17.2878 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43715000 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 LDB: ============= START OF LOAD BALANCING ============== 10584.3 LDB: ============== END OF LOAD BALANCING =============== 10584.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10584.3 LDB: ============= START OF LOAD BALANCING ============== 10584.7 LDB: Largest compute 89 load 0.041677 is 13.8% of average load 0.301754 LDB: Average compute 0.010289 is 3.4% of average load 0.301754 LDB: TIME 10584.7 LOAD: AVG 0.301754 MAX 0.329154 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10584.7 LOAD: AVG 0.301754 MAX 0.329154 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10584.7 LOAD: AVG 0.301754 MAX 0.318195 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10584.7 LDB: =============== DONE WITH MIGRATION ================ 10584.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43715500 313.62 191.654 -109.106 191.654 -378.527 -280.689 -109.106 -280.689 577.53 GPRESSURE: 43715500 285.952 -149.598 20.25 242.829 -215.066 -85.2497 -164.019 -324.178 518.687 PRESSAVG: 43715500 34.609 15.1269 -5.35122 15.1269 47.2673 -0.642891 -5.35122 -0.642891 8.79257 GPRESSAVG: 43715500 34.1472 13.3369 -3.75646 15.2452 47.3331 0.594717 -3.97418 0.588719 10.392 TIMING: 43715500 CPU: 10585.8, 0.00856413/step Wall: 10585.8, 0.00856413/step, 14.9504 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43715500 1838.6941 10317.8694 6783.4180 82.8974 -67565.8073 -634.5396 0.0000 0.0000 21829.8596 -27347.6085 308.5364 -49177.4681 -27183.9918 310.7459 170.8741 196.5245 311080.2040 30.2230 30.6241 PRESSURE: 43716000 -238.999 -158.332 -10.141 -158.332 -316.551 21.1765 -10.141 21.1765 -416.671 GPRESSURE: 43716000 -243.05 -283.913 51.9283 6.26406 -260.071 59.2327 54.047 220.843 -348.056 PRESSAVG: 43716000 3.10491 18.7806 -40.8122 18.7806 -26.9769 -0.7429 -40.8122 -0.7429 -3.85603 GPRESSAVG: 43716000 0.59402 19.3693 -41.3798 19.0061 -26.3412 -1.82834 -38.6302 -2.40398 -3.25409 TIMING: 43716000 CPU: 10590, 0.00846706/step Wall: 10590, 0.00846706/step, 14.7797 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43716000 1829.0290 10340.5233 6801.9326 76.6569 -67753.8524 -703.2242 0.0000 0.0000 21871.8285 -27537.1063 309.1296 -49408.9348 -27368.0999 309.8698 -324.0735 -283.7258 310918.1172 -9.2427 -9.6671 PRESSURE: 43716500 113.414 -38.7839 214.763 -38.7839 -72.9154 227.35 214.763 227.35 526.806 GPRESSURE: 43716500 118.794 -80.2924 356.763 -104.151 30.6456 154.108 221.882 325.006 460.228 PRESSAVG: 43716500 100.996 32.7873 -12.5583 32.7873 -25.1792 25.1867 -12.5583 25.1867 26.2941 GPRESSAVG: 43716500 102.561 33.5987 -12.4022 34.8925 -25.2255 23.7733 -12.1876 25.8383 26.761 TIMING: 43716500 CPU: 10594.3, 0.00852655/step Wall: 10594.3, 0.00852655/step, 14.8824 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43716500 1905.3473 10344.0822 6820.7427 77.6613 -67712.3159 -632.0151 0.0000 0.0000 21850.3272 -27346.1703 308.8257 -49196.4975 -27173.9218 309.5608 189.1014 203.2226 310852.1216 34.0371 34.6989 LDB: ============= START OF LOAD BALANCING ============== 10598 LDB: ============== END OF LOAD BALANCING =============== 10598 LDB: =============== DONE WITH MIGRATION ================ 10598 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10598.3 LDB: Largest compute 98 load 0.041615 is 13.8% of average load 0.301969 LDB: Average compute 0.010284 is 3.4% of average load 0.301969 LDB: TIME 10598.3 LOAD: AVG 0.301969 MAX 0.328777 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10598.3 LOAD: AVG 0.301969 MAX 0.328777 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10598.3 LOAD: AVG 0.301969 MAX 0.318435 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10598.3 LDB: =============== DONE WITH MIGRATION ================ 10598.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43717000 176.982 -171.279 -334.949 -171.279 -80.6358 168.983 -334.949 168.983 -325.5 GPRESSURE: 43717000 198.488 -147.971 -130.851 -67.315 -66.0601 -31.4145 -595.052 110.125 -245.876 PRESSAVG: 43717000 37.5281 19.4051 -72.7785 19.4051 -2.29681 9.31396 -72.7785 9.31396 -11.055 GPRESSAVG: 43717000 37.4156 18.9792 -72.988 19.1441 -1.62795 9.08931 -73.5244 9.76131 -11.1615 TIMING: 43717000 CPU: 10598.6, 0.00856076/step Wall: 10598.6, 0.00856076/step, 14.9409 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43717000 1845.9023 10195.9831 6799.2118 95.3005 -67586.2445 -868.7047 0.0000 0.0000 22099.8105 -27418.7411 312.3518 -49518.5516 -27240.7778 309.8758 -76.3846 -37.8159 310371.3372 8.0588 8.2087 PRESSURE: 43717500 228.4 -123.069 -613.824 -123.069 366.396 101.97 -613.824 101.97 11.0363 GPRESSURE: 43717500 467.345 -15.6465 -473.485 -163.321 188.296 30.282 -580.889 70.5692 -1.27536 PRESSAVG: 43717500 64.8453 63.1284 -28.2876 63.1284 -11.5935 20.3811 -28.2876 20.3811 22.2333 GPRESSAVG: 43717500 65.2234 61.0795 -28.6201 65.0057 -12.1459 22.0606 -27.5621 19.2554 20.0916 TIMING: 43717500 CPU: 10602.8, 0.00847523/step Wall: 10602.8, 0.00847523/step, 14.7904 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43717500 1858.5276 10446.8658 6832.9003 87.8612 -67875.4403 -517.5545 0.0000 0.0000 21886.0025 -27280.8375 309.3299 -49166.8400 -27109.1493 310.8343 201.9439 218.1217 310515.7557 25.1617 24.3897 PRESSURE: 43718000 -70.6073 248.829 275.945 248.829 -17.5067 -22.9034 275.945 -22.9034 476.446 GPRESSURE: 43718000 -26.6244 171.567 187.346 182.495 104.158 80.0873 153.399 -109.324 361.844 PRESSAVG: 43718000 -30.1041 64.1488 -19.651 64.1488 10.0541 34.2448 -19.651 34.2448 -9.1102 GPRESSAVG: 43718000 -28.9627 65.208 -19.9181 63.7478 9.19076 32.4133 -19.9481 34.2135 -10.5428 TIMING: 43718000 CPU: 10607, 0.0084956/step Wall: 10607, 0.0084956/step, 14.8248 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43718000 1850.7083 10339.1618 6782.9832 89.3123 -67877.1064 -737.1996 0.0000 0.0000 22024.8612 -27527.2792 311.2925 -49552.1404 -27349.2221 311.1770 129.4439 146.4589 311020.3515 -9.7201 -10.1049 LDB: ============= START OF LOAD BALANCING ============== 10611.5 LDB: ============== END OF LOAD BALANCING =============== 10611.5 LDB: =============== DONE WITH MIGRATION ================ 10611.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10611.9 LDB: Largest compute 2882 load 0.045097 is 15.0% of average load 0.300782 LDB: Average compute 0.010259 is 3.4% of average load 0.300782 LDB: TIME 10611.9 LOAD: AVG 0.300782 MAX 0.324834 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10611.9 LOAD: AVG 0.300782 MAX 0.324834 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10611.9 LOAD: AVG 0.300782 MAX 0.316667 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10611.9 LDB: =============== DONE WITH MIGRATION ================ 10611.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43718500 120.071 -272.136 -362.685 -272.136 1306.49 113.344 -362.685 113.344 977.665 GPRESSURE: 43718500 339.466 -315.293 -317.84 -305.593 1021.6 150.971 -94.0934 -3.2091 1141.07 PRESSAVG: 43718500 66.7504 10.3303 -4.97344 10.3303 -75.9593 -12.2326 -4.97344 -12.2326 15.0942 GPRESSAVG: 43718500 66.1751 10.3368 -5.80172 8.80429 -77.0693 -13.102 -3.05881 -12.175 16.1142 TIMING: 43718500 CPU: 10611.3, 0.00848527/step Wall: 10611.3, 0.00848527/step, 14.8056 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43718500 1875.2010 10368.5346 6828.7746 77.7310 -67952.4736 -591.2412 0.0000 0.0000 21946.9556 -27446.5179 310.1914 -49393.4735 -27274.4338 309.3257 801.4079 834.0451 309956.6275 1.9618 1.7400 PRESSURE: 43719000 -113.037 -235.032 72.8202 -235.032 -479.844 30.9687 72.8202 30.9687 -80.1754 GPRESSURE: 43719000 -206.83 -308.609 77.9545 -144.974 -324.221 82.486 87.3932 45.1916 -91.6492 PRESSAVG: 43719000 -26.1301 -59.1887 -50.0759 -59.1887 49.6933 -45.3136 -50.0759 -45.3136 -38.1874 GPRESSAVG: 43719000 -24.1809 -57.9457 -48.8349 -59.8946 50.7217 -47.4454 -51.8525 -44.1042 -38.0145 TIMING: 43719000 CPU: 10615.5, 0.00851787/step Wall: 10615.5, 0.00851787/step, 14.8613 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43719000 1880.4167 10379.8600 6809.7509 75.6735 -67949.4839 -753.9245 0.0000 0.0000 21874.9158 -27682.7914 309.1732 -49557.7073 -27514.1744 309.5663 -224.3521 -207.5670 309966.9100 -4.8748 -3.8246 PRESSURE: 43719500 477.328 -28.654 -75.5924 -28.654 500.794 -73.2608 -75.5924 -73.2608 -60.7681 GPRESSURE: 43719500 396.854 -112.043 26.4444 13.3544 513.893 -224.688 -112.619 -132.659 18.0527 PRESSAVG: 43719500 -48.9717 -77.1221 -20.2865 -77.1221 -31.7665 -9.43226 -20.2865 -9.43226 -2.70914 GPRESSAVG: 43719500 -49.0032 -77.9167 -20.9869 -77.6488 -32.8878 -8.65348 -21.7764 -11.6415 -2.9186 TIMING: 43719500 CPU: 10619.8, 0.00856486/step Wall: 10619.8, 0.00856486/step, 14.9421 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43719500 1812.8775 10288.4347 6746.8503 92.3693 -68016.3507 -591.6750 0.0000 0.0000 21780.5350 -27886.9589 307.8393 -49667.4939 -27708.8147 308.3382 305.7845 309.5998 310273.0929 -27.8158 -28.2699 LDB: ============= START OF LOAD BALANCING ============== 10625.3 LDB: ============== END OF LOAD BALANCING =============== 10625.3 LDB: =============== DONE WITH MIGRATION ================ 10625.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10625.6 LDB: Largest compute 89 load 0.040299 is 13.4% of average load 0.301538 LDB: Average compute 0.010298 is 3.4% of average load 0.301538 LDB: TIME 10625.6 LOAD: AVG 0.301538 MAX 0.332085 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10625.6 LOAD: AVG 0.301538 MAX 0.332085 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10625.6 LOAD: AVG 0.301538 MAX 0.31808 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10625.6 LDB: =============== DONE WITH MIGRATION ================ 10625.6 Info: useSync: 1 useProxySync: 0 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 422.842 173.009 -347.284 173.009 406.987 -41.55 -347.284 -41.55 -141.763 GPRESSURE: 43720000 331.205 100.773 -346.738 41.9663 503.001 -0.344253 -108.942 233.506 -163.23 PRESSAVG: 43720000 -16.0896 -20.1202 -90.6599 -20.1202 53.6227 31.3546 -90.6599 31.3546 0.620851 GPRESSAVG: 43720000 -15.9844 -18.9444 -89.6398 -19.5166 52.1221 31.06 -89.9366 34.2609 1.1705 TIMING: 43720000 CPU: 10624.2, 0.00867977/step Wall: 10624.2, 0.00867977/step, 15.1414 hours remaining, 3850.585938 MB of memory 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 1876.4688 10426.2463 6773.5773 79.3284 -67928.5730 -695.9201 0.0000 0.0000 21831.7944 -27637.0781 308.5638 -49468.8725 -27465.1165 309.1866 229.3556 223.6590 309345.1235 12.7180 12.4360 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43720000 PRESSURE: 43720500 -55.2428 -238.359 279.013 -238.359 175.318 -519.254 279.013 -519.254 -221.847 GPRESSURE: 43720500 -21.5776 -437.71 231.395 -211.169 109.807 -514.399 196.991 -115.098 -62.1365 PRESSAVG: 43720500 -56.3471 -29.9801 -40.087 -29.9801 30.2648 58.2716 -40.087 58.2716 -29.7051 GPRESSAVG: 43720500 -58.1236 -31.4368 -40.1811 -28.6882 31.299 57.9326 -40.9854 55.3828 -30.2919 TIMING: 43720500 CPU: 10628.4, 0.0085713/step Wall: 10628.4, 0.0085713/step, 14.951 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43720500 1911.5328 10155.6718 6795.9238 85.1974 -67607.2783 -785.6746 0.0000 0.0000 21963.1052 -27481.5219 310.4197 -49444.6271 -27312.7904 309.0259 -33.9239 8.6976 310749.3705 -18.5958 -19.0388 PRESSURE: 43721000 -260.882 -344.013 -257.497 -344.013 520.294 379.574 -257.497 379.574 622.79 GPRESSURE: 43721000 -181.113 -30.2204 -359.422 -244.618 390.133 327.584 -150.892 410.058 751.604 PRESSAVG: 43721000 -59.6329 23.5594 -55.9629 23.5594 58.2701 56.6851 -55.9629 56.6851 -23.284 GPRESSAVG: 43721000 -59.4491 23.677 -55.4755 23.3223 58.6336 55.5859 -55.6095 57.7344 -23.7181 TIMING: 43721000 CPU: 10632.7, 0.0085355/step Wall: 10632.7, 0.0085355/step, 14.8873 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43721000 1859.1378 10231.5599 6764.3750 78.9677 -67939.2670 -606.3032 0.0000 0.0000 21917.7731 -27693.7566 309.7790 -49611.5297 -27523.1639 309.1570 294.0672 320.2080 309784.3285 -8.2156 -8.1779 PRESSURE: 43721500 -99.0281 -316.354 -317.115 -316.354 -278.498 -95.7076 -317.115 -95.7076 -361.53 GPRESSURE: 43721500 -236.89 -307.689 -312.47 -273.854 -24.8842 -233.1 -222.36 -107.556 -357.795 PRESSAVG: 43721500 -23.3106 57.0608 -48.7633 57.0608 -31.5188 -48.9522 -48.7633 -48.9522 15.1227 GPRESSAVG: 43721500 -23.2775 57.5933 -48.5123 54.5139 -33.4074 -48.7833 -48.8343 -50.2521 15.0738 TIMING: 43721500 CPU: 10637, 0.00858969/step Wall: 10637, 0.00858969/step, 14.9807 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43721500 1861.2124 10275.4334 6799.2377 84.3641 -67876.7559 -596.6032 0.0000 0.0000 21761.0198 -27692.0918 307.5635 -49453.1115 -27518.2329 308.2643 -246.3519 -206.5230 309954.5451 -13.2356 -13.8703 LDB: ============= START OF LOAD BALANCING ============== 10639 LDB: ============== END OF LOAD BALANCING =============== 10639 LDB: =============== DONE WITH MIGRATION ================ 10639 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10639.3 LDB: Largest compute 1282 load 0.041187 is 13.7% of average load 0.301206 LDB: Average compute 0.010280 is 3.4% of average load 0.301206 LDB: TIME 10639.3 LOAD: AVG 0.301206 MAX 0.333151 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10639.3 LOAD: AVG 0.301206 MAX 0.333151 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10639.3 LOAD: AVG 0.301206 MAX 0.317087 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10639.3 LDB: =============== DONE WITH MIGRATION ================ 10639.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43722000 -106.394 -144.967 59.8401 -144.967 15.7981 207.286 59.8401 207.286 265.305 GPRESSURE: 43722000 -69.7454 37.2133 -220.91 -346.061 25.5409 21.8457 18.5999 101.802 203.922 PRESSAVG: 43722000 -30.8581 -4.76045 -41.0338 -4.76045 15.9914 -24.5299 -41.0338 -24.5299 -19.5841 GPRESSAVG: 43722000 -32.6921 -3.80163 -41.317 -5.48899 13.689 -24.006 -43.9507 -23.5169 -18.0295 TIMING: 43722000 CPU: 10641.3, 0.00852396/step Wall: 10641.3, 0.00852397/step, 14.8648 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43722000 1887.2532 10297.0960 6771.3656 88.0344 -68152.3186 -458.5596 0.0000 0.0000 22007.8637 -27559.2653 311.0523 -49567.1290 -27380.4699 309.6185 58.2364 53.2390 310011.1964 -11.4836 -12.3442 PRESSURE: 43722500 79.2473 13.5466 63.0599 13.5466 -20.6482 48.4728 63.0599 48.4728 367.045 GPRESSURE: 43722500 64.844 23.1237 46.319 178.896 -69.5966 8.20761 -18.8362 61.7066 466.345 PRESSAVG: 43722500 -20.1238 -54.3123 -4.73356 -54.3123 -62.1364 -22.1557 -4.73356 -22.1557 19.342 GPRESSAVG: 43722500 -20.1692 -54.6504 -4.26489 -53.6852 -61.8601 -23.9057 -4.5909 -22.3276 19.8985 TIMING: 43722500 CPU: 10645.5, 0.00850919/step Wall: 10645.5, 0.00850919/step, 14.8379 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43722500 1863.7213 10224.9754 6840.7488 93.5620 -67906.5030 -580.5651 0.0000 0.0000 21894.5523 -27569.5083 309.4508 -49464.0606 -27402.1427 309.7728 141.8814 153.8641 311297.4692 -20.9727 -20.7103 PRESSURE: 43723000 -265.07 95.2847 -22.7616 95.2847 -516.438 -76.8459 -22.7616 -76.8459 -348.469 GPRESSURE: 43723000 -306.859 -2.51172 -84.7232 70.2789 -372.39 -131.291 -72.2449 -111.502 -319.627 PRESSAVG: 43723000 4.92577 3.78201 30.5933 3.78201 58.0679 24.7322 30.5933 24.7322 15.0526 GPRESSAVG: 43723000 4.24886 3.55768 30.996 4.10189 58.9342 24.271 28.4929 22.3383 14.8837 TIMING: 43723000 CPU: 10649.8, 0.00852522/step Wall: 10649.8, 0.00852523/step, 14.8647 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43723000 1854.3608 10300.8032 6794.6342 80.6799 -67744.6596 -809.3900 0.0000 0.0000 22083.5631 -27440.0085 312.1222 -49523.5715 -27272.7793 309.3791 -376.6591 -332.9588 309807.5836 26.0154 26.0222 LDB: ============= START OF LOAD BALANCING ============== 10652.6 LDB: ============== END OF LOAD BALANCING =============== 10652.6 LDB: =============== DONE WITH MIGRATION ================ 10652.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10653 LDB: Largest compute 128 load 0.042819 is 14.2% of average load 0.301898 LDB: Average compute 0.010305 is 3.4% of average load 0.301898 LDB: TIME 10653 LOAD: AVG 0.301898 MAX 0.327246 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10653 LOAD: AVG 0.301898 MAX 0.327246 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10653 LOAD: AVG 0.301898 MAX 0.318389 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10653 LDB: =============== DONE WITH MIGRATION ================ 10653 Info: useSync: 1 useProxySync: 0 PRESSURE: 43723500 -1197.52 -173.078 -287.43 -173.078 -420.742 182.06 -287.43 182.06 422.012 GPRESSURE: 43723500 -978.228 -124.278 -270.653 -95.2388 -482.64 33.9763 -404.368 67.6024 276.257 PRESSAVG: 43723500 45.4661 10.3435 -69.8677 10.3435 29.0757 -4.52241 -69.8677 -4.52241 23.1191 GPRESSAVG: 43723500 47.5593 10.5438 -69.6737 10.6983 27.865 -5.46686 -68.8085 -4.14764 21.4692 TIMING: 43723500 CPU: 10654.1, 0.00855749/step Wall: 10654.1, 0.00855749/step, 14.9198 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43723500 1956.5842 10497.1155 6786.9925 78.6723 -67840.1547 -721.8080 0.0000 0.0000 21781.6248 -27460.9734 307.8547 -49242.5982 -27308.0789 309.9278 -398.7488 -394.8704 309664.3628 32.5536 32.2978 PRESSURE: 43724000 386.434 178.233 -143.021 178.233 507.866 326.823 -143.021 326.823 -343.35 GPRESSURE: 43724000 295.785 -77.4953 -253.142 -50.0333 552.018 31.6316 -209.11 451.066 -280.046 PRESSAVG: 43724000 -21.8189 44.9271 -59.4655 44.9271 -48.3067 28.037 -59.4655 28.037 26.1559 GPRESSAVG: 43724000 -23.1668 46.2359 -59.5812 42.9011 -48.5766 28.3054 -58.2822 29.8774 25.1743 TIMING: 43724000 CPU: 10658.3, 0.00848274/step Wall: 10658.3, 0.00848274/step, 14.7882 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43724000 1848.2384 10350.5537 6751.3895 76.0399 -67930.1292 -555.8054 0.0000 0.0000 22003.1283 -27456.5848 310.9853 -49459.7131 -27285.5466 309.6998 183.6503 189.2523 310880.9278 -14.6566 -15.5230 PRESSURE: 43724500 -32.7393 271.847 162.308 271.847 20.9066 0.329856 162.308 0.329856 -378.342 GPRESSURE: 43724500 -170.243 409.676 132.061 172.483 98.79 -283.261 -57.8273 -41.9375 -244.923 PRESSAVG: 43724500 -20.3461 16.9261 53.9584 16.9261 61.0911 50.8209 53.9584 50.8209 -3.83771 GPRESSAVG: 43724500 -19.6001 16.3522 55.4642 15.7662 59.3751 49.379 54.1555 49.1366 -2.92573 TIMING: 43724500 CPU: 10662.6, 0.00852424/step Wall: 10662.6, 0.00852424/step, 14.8594 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43724500 1860.3031 10185.3587 6744.5749 72.4274 -67987.3680 -612.9766 0.0000 0.0000 22050.3480 -27687.3325 311.6527 -49737.6805 -27511.8095 308.6638 -130.0582 -105.4588 310504.3500 12.3024 12.2831 LDB: ============= START OF LOAD BALANCING ============== 10666.2 LDB: ============== END OF LOAD BALANCING =============== 10666.2 LDB: =============== DONE WITH MIGRATION ================ 10666.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10666.6 LDB: Largest compute 2882 load 0.044489 is 14.8% of average load 0.300557 LDB: Average compute 0.010250 is 3.4% of average load 0.300557 LDB: TIME 10666.6 LOAD: AVG 0.300557 MAX 0.33162 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10666.6 LOAD: AVG 0.300557 MAX 0.33162 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10666.6 LOAD: AVG 0.300557 MAX 0.317089 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10666.6 LDB: =============== DONE WITH MIGRATION ================ 10666.6 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 43725000 569.807 -34.1497 105.692 -34.1497 409.371 -195.502 105.692 -195.502 898.536 GPRESSURE: 43725000 459.992 160.782 74.7855 -178.259 437.232 -202.774 134.154 -81.1143 987.781 PRESSAVG: 43725000 11.9896 14.655 -9.22433 14.655 6.37203 -11.6983 -9.22433 -11.6983 16.6482 GPRESSAVG: 43725000 11.4468 12.7251 -8.52695 17.3328 6.07757 -9.1291 -8.63035 -10.9882 16.9543 TIMING: 43725000 CPU: 10666.8, 0.00853763/step Wall: 10666.8, 0.00853763/step, 14.8816 hours remaining, 3850.585938 MB of memory 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 1794.4591 10257.0358 6803.6745 83.6814 -67676.0821 -615.1743 0.0000 0.0000 22030.9356 -27321.4700 311.3784 -49352.4056 -27153.8489 308.2280 625.9048 628.3351 311111.7806 11.6700 11.4929 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43725000 PRESSURE: 43725500 -220.753 118.72 115.925 118.72 212.542 -234.849 115.925 -234.849 -11.0194 GPRESSURE: 43725500 -204.3 370.398 135.975 56.393 282.574 -128.494 -213.686 -170.594 -50.1839 PRESSAVG: 43725500 107.192 -77.2606 3.55719 -77.2606 -79.8579 49.7861 3.55719 49.7861 26.4112 GPRESSAVG: 43725500 106.731 -78.1108 3.48329 -78.0334 -77.0755 50.4453 3.27768 50.9418 24.6607 TIMING: 43725500 CPU: 10671.1, 0.00853779/step Wall: 10671.1, 0.00853779/step, 14.8806 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43725500 1853.0795 10347.0130 6848.0998 82.0097 -67723.4980 -728.7216 0.0000 0.0000 22074.3666 -27247.6511 311.9922 -49322.0176 -27080.6261 310.9485 -6.4102 9.3636 310573.6864 17.9152 18.1054 PRESSURE: 43726000 -304.096 72.8752 145.536 72.8752 -906.315 -2.93486 145.536 -2.93486 -383.243 GPRESSURE: 43726000 -254.54 33.6369 161.269 -84.264 -892.073 -123.795 149.24 103.707 -397.37 PRESSAVG: 43726000 20.9509 11.6187 2.92588 11.6187 26.8115 29.7584 2.92588 29.7584 -8.58261 GPRESSAVG: 43726000 20.3476 10.275 2.244 10.0039 25.2639 29.5558 6.1495 28.8247 -8.82856 TIMING: 43726000 CPU: 10675.4, 0.00853955/step Wall: 10675.4, 0.00853955/step, 14.8825 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43726000 1902.9467 10344.1411 6730.7999 82.1661 -67647.3502 -874.8216 0.0000 0.0000 21958.3406 -27503.7773 310.3523 -49462.1179 -27328.5710 310.2878 -531.2178 -514.6611 311299.7636 13.0599 12.2610 LDB: ============= START OF LOAD BALANCING ============== 10679.9 LDB: ============== END OF LOAD BALANCING =============== 10679.9 LDB: =============== DONE WITH MIGRATION ================ 10679.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10680.3 LDB: Largest compute 1282 load 0.039816 is 13.2% of average load 0.301424 LDB: Average compute 0.010287 is 3.4% of average load 0.301424 LDB: TIME 10680.3 LOAD: AVG 0.301424 MAX 0.329995 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10680.3 LOAD: AVG 0.301424 MAX 0.329995 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10680.3 LOAD: AVG 0.301424 MAX 0.317999 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10680.3 LDB: =============== DONE WITH MIGRATION ================ 10680.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43726500 177.825 -53.4381 410.929 -53.4381 435.267 103.28 410.929 103.28 766.357 GPRESSURE: 43726500 293.542 -73.5391 299.401 -46.3187 457.679 102.812 435.157 153.521 695.777 PRESSAVG: 43726500 17.4708 -12.6822 37.9565 -12.6822 -51.3703 47.7847 37.9565 47.7847 -0.628735 GPRESSAVG: 43726500 16.8099 -10.313 37.1274 -11.378 -52.1723 49.8169 37.9594 47.6746 0.586843 TIMING: 43726500 CPU: 10679.7, 0.00855786/step Wall: 10679.7, 0.00855786/step, 14.9133 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43726500 1851.1300 10395.1329 6822.1217 77.5158 -68017.3646 -353.1600 0.0000 0.0000 21890.4333 -27334.1911 309.3926 -49224.6243 -27166.1055 310.1019 459.8163 482.3327 309120.2034 -11.5094 -11.5918 PRESSURE: 43727000 8.91402 -433.489 -94.2833 -433.489 -59.8745 121.013 -94.2833 121.013 143.567 GPRESSURE: 43727000 135.841 -426.541 -149.63 -398.416 -97.9962 358.944 46.8208 82.5463 191.593 PRESSAVG: 43727000 59.2915 -42.96 12.9363 -42.96 -22.0839 12.0765 12.9363 12.0765 -26.3567 GPRESSAVG: 43727000 59.431 -45.6142 16.6954 -41.7793 -21.8234 12.5683 13.3014 11.0769 -25.9089 TIMING: 43727000 CPU: 10683.9, 0.00854674/step Wall: 10683.9, 0.00854675/step, 14.8927 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43727000 1844.4848 10291.0086 6830.2224 74.4319 -67667.8729 -785.2649 0.0000 0.0000 21838.6491 -27574.3409 308.6607 -49412.9901 -27405.4791 309.9113 30.8689 76.4791 310475.0144 3.6170 3.8996 PRESSURE: 43727500 -288.926 33.0093 -81.4623 33.0093 -715.131 -161.705 -81.4623 -161.705 56.8699 GPRESSURE: 43727500 -210.724 -43.0966 -250.263 55.8314 -673.811 -197.49 -142.127 -233.297 -25.4929 PRESSAVG: 43727500 34.8814 -14.8796 19.9161 -14.8796 -58.8382 41.5552 19.9161 41.5552 12.4419 GPRESSAVG: 43727500 35.4915 -16.6965 17.0604 -15.2737 -60.0736 40.0396 19.3909 41.0886 10.5693 TIMING: 43727500 CPU: 10688.2, 0.00845895/step Wall: 10688.2, 0.00845895/step, 14.7385 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43727500 1858.7368 10383.8960 6766.6704 93.7841 -67413.6841 -864.4516 0.0000 0.0000 21750.4429 -27424.6056 307.4140 -49175.0484 -27267.7311 309.5601 -315.7290 -303.3428 312454.5320 -3.8383 -4.6709 LDB: ============= START OF LOAD BALANCING ============== 10693.5 LDB: ============== END OF LOAD BALANCING =============== 10693.5 LDB: =============== DONE WITH MIGRATION ================ 10693.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10693.9 LDB: Largest compute 3195 load 0.040786 is 13.5% of average load 0.302214 LDB: Average compute 0.010292 is 3.4% of average load 0.302214 LDB: TIME 10693.9 LOAD: AVG 0.302214 MAX 0.327108 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10693.9 LOAD: AVG 0.302214 MAX 0.327108 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10693.9 LOAD: AVG 0.302214 MAX 0.318723 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10693.9 LDB: =============== DONE WITH MIGRATION ================ 10693.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43728000 194.458 -140.665 246.051 -140.665 178.549 178.823 246.051 178.823 -741.328 GPRESSURE: 43728000 167.839 -120.685 391.504 -169.891 283.797 53.1466 160.458 121.52 -732.41 PRESSAVG: 43728000 -21.5338 -1.7756 -42.3127 -1.7756 -18.3009 -45.27 -42.3127 -45.27 -7.29405 GPRESSAVG: 43728000 -21.5912 -0.69005 -41.8453 -2.05568 -18.5242 -44.6888 -41.3506 -42.8635 -6.62009 TIMING: 43728000 CPU: 10692.4, 0.0085177/step Wall: 10692.4, 0.0085177/step, 14.8397 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43728000 1861.7466 10372.8345 6742.5659 83.9171 -67607.9530 -857.9169 0.0000 0.0000 21804.0089 -27600.7967 308.1711 -49404.8057 -27437.3623 308.7476 -122.7734 -93.5916 310317.8978 -15.7096 -15.5785 PRESSURE: 43728500 356.06 209.224 181.502 209.224 -206.415 142.774 181.502 142.774 -166.016 GPRESSURE: 43728500 322.667 178.917 225.984 258.809 -220.704 151.538 157.025 48.6977 -46.5586 PRESSAVG: 43728500 -40.741 1.18196 12.0905 1.18196 -6.07081 -5.42305 12.0905 -5.42305 -4.30577 GPRESSAVG: 43728500 -41.4677 -0.830945 10.5032 1.56587 -8.17888 -6.48215 14.7762 -5.18761 -5.55399 TIMING: 43728500 CPU: 10696.7, 0.00852964/step Wall: 10696.7, 0.00852964/step, 14.8593 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43728500 1883.1927 10369.9365 6801.4252 89.2851 -67691.2077 -657.5661 0.0000 0.0000 21952.3003 -27252.6338 310.2670 -49204.9341 -27072.0552 309.6291 -5.4569 18.4681 310558.1717 -17.0392 -18.4002 PRESSURE: 43729000 -130.474 -136.182 -252.257 -136.182 -53.546 459.695 -252.257 459.695 -182.512 GPRESSURE: 43729000 -104.959 -231.377 -177.124 -80.9441 2.4354 429.048 -332.265 317.184 -167.842 PRESSAVG: 43729000 -4.9503 17.9394 36.1678 17.9394 1.74462 20.8485 36.1678 20.8485 10.7572 GPRESSAVG: 43729000 -7.1755 17.8677 36.3915 15.3997 3.64152 23.7254 35.3749 19.0842 9.87082 TIMING: 43729000 CPU: 10700.9, 0.00849241/step Wall: 10700.9, 0.00849241/step, 14.7933 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43729000 1893.0073 10329.6174 6717.0273 85.0991 -67522.7108 -655.7901 0.0000 0.0000 22201.3645 -26952.3852 313.7872 -49153.7497 -26772.6401 311.2066 -122.1774 -90.1219 312126.9345 2.5172 2.1123 PRESSURE: 43729500 396.03 -364.45 -9.10744 -364.45 517.859 254.732 -9.10744 254.732 688.823 GPRESSURE: 43729500 418.47 -331.67 201.082 -459.618 600.841 251.361 -117.282 210.573 657.13 PRESSAVG: 43729500 23.1728 -35.8384 -29.5829 -35.8384 -17.5047 -41.7389 -29.5829 -41.7389 0.0159591 GPRESSAVG: 43729500 22.6994 -36.1472 -28.7616 -34.5392 -18.0125 -42.4831 -29.5908 -43.0716 -0.301844 TIMING: 43729500 CPU: 10705.2, 0.00850128/step Wall: 10705.2, 0.00850128/step, 14.8076 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43729500 1860.6945 10336.6955 6825.9566 87.5690 -67466.4965 -767.3793 0.0000 0.0000 22006.0988 -27116.8615 311.0273 -49122.9603 -26939.6728 311.9429 534.2371 558.8137 310310.4386 1.8947 1.4617 LDB: ============= START OF LOAD BALANCING ============== 10707.2 LDB: ============== END OF LOAD BALANCING =============== 10707.2 LDB: =============== DONE WITH MIGRATION ================ 10707.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10707.5 LDB: Largest compute 128 load 0.043934 is 14.6% of average load 0.301462 LDB: Average compute 0.010249 is 3.4% of average load 0.301462 LDB: TIME 10707.5 LOAD: AVG 0.301462 MAX 0.329704 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10707.5 LOAD: AVG 0.301462 MAX 0.329704 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10707.5 LOAD: AVG 0.301462 MAX 0.317739 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10707.5 LDB: =============== DONE WITH MIGRATION ================ 10707.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43730000 304.987 -137.523 -327.249 -137.523 335.628 10.6239 -327.249 10.6239 21.8689 GPRESSURE: 43730000 314.732 -88.8534 -327.407 118.341 419.288 77.3157 -190.373 178.212 -52.6152 PRESSAVG: 43730000 24.6116 -40.3078 -47.7024 -40.3078 -8.88125 -35.4369 -47.7024 -35.4369 27.8749 GPRESSAVG: 43730000 23.5812 -38.7349 -47.8817 -40.0393 -8.10675 -34.8066 -44.7922 -33.3997 27.7064 TIMING: 43730000 CPU: 10709.4, 0.00848968/step Wall: 10709.4, 0.00848968/step, 14.7862 hours remaining, 3850.585938 MB of memory 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 1873.8132 10336.8455 6803.2078 75.9041 -67594.7831 -492.6769 0.0000 0.0000 21879.1365 -27118.5530 309.2329 -48997.6895 -26943.2780 311.2403 220.8278 227.1351 312221.7965 14.5351 14.3936 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 PRESSURE: 43730500 83.2322 3.43011 -467.723 3.43011 -337.208 396.638 -467.723 396.638 323.898 GPRESSURE: 43730500 14.2058 49.6685 -409.574 -110.109 -279.945 311.552 -582.161 278.73 294.482 PRESSAVG: 43730500 40.1316 -0.567973 -61.7573 -0.567973 -48.5124 32.1389 -61.7573 32.1389 31.7118 GPRESSAVG: 43730500 38.4609 -0.178423 -60.8698 -1.36306 -49.0822 33.4493 -62.8937 30.3548 29.4905 TIMING: 43730500 CPU: 10713.7, 0.00861257/step Wall: 10713.7, 0.00861257/step, 14.999 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43730500 1926.0135 10440.9698 6786.0884 87.0374 -67693.8098 -595.4455 0.0000 0.0000 21932.0904 -27117.0558 309.9813 -49049.1462 -26954.8886 311.5932 23.3074 9.5809 310949.6396 7.7770 6.2898 PRESSURE: 43731000 -874.399 -360.643 2.84325 -360.643 139.644 127.757 2.84325 127.757 82.888 GPRESSURE: 43731000 -788.771 -505.037 318.321 -381.552 135.024 77.3567 -169.437 22.5936 62.1023 PRESSAVG: 43731000 54.0839 -52.7936 -24.2643 -52.7936 23.6468 42.0512 -24.2643 42.0512 8.97882 GPRESSAVG: 43731000 55.192 -52.5566 -23.0341 -53.7594 22.9213 41.3387 -25.0661 45.2598 10.3235 TIMING: 43731000 CPU: 10718, 0.00852527/step Wall: 10718, 0.00852527/step, 14.8458 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43731000 1881.4369 10393.0275 6782.5891 78.3392 -67735.9845 -636.6611 0.0000 0.0000 21816.3991 -27420.8538 308.3462 -49237.2528 -27255.7150 310.4338 -217.2891 -197.2151 309839.6470 28.9032 29.4789 LDB: ============= START OF LOAD BALANCING ============== 10720.8 LDB: ============== END OF LOAD BALANCING =============== 10720.8 LDB: =============== DONE WITH MIGRATION ================ 10720.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10721.2 LDB: Largest compute 3054 load 0.040694 is 13.5% of average load 0.300654 LDB: Average compute 0.010258 is 3.4% of average load 0.300654 LDB: TIME 10721.2 LOAD: AVG 0.300654 MAX 0.326119 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10721.2 LOAD: AVG 0.300654 MAX 0.326119 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10721.2 LOAD: AVG 0.300654 MAX 0.316723 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10721.2 LDB: =============== DONE WITH MIGRATION ================ 10721.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43731500 -315.604 -398.835 112.998 -398.835 -127.788 -30.1144 112.998 -30.1144 419.018 GPRESSURE: 43731500 -348.638 -403.086 107.876 -259.36 -105.984 -259.406 1.03834 21.854 446.865 PRESSAVG: 43731500 23.6466 -27.8086 -103.728 -27.8086 -16.8019 2.50457 -103.728 2.50457 4.40292 GPRESSAVG: 43731500 23.1625 -28.7809 -105.664 -27.3927 -16.1045 1.69374 -103.04 -0.349415 3.68604 TIMING: 43731500 CPU: 10722.3, 0.00852326/step Wall: 10722.3, 0.00852325/step, 14.8411 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43731500 1869.2392 10331.1862 6795.3463 98.2669 -67997.5700 -468.6917 0.0000 0.0000 21884.7684 -27487.4547 309.3125 -49372.2231 -27305.7089 309.4903 -8.1249 -2.5858 310263.1992 3.7492 3.5813 PRESSURE: 43732000 233.813 253.172 -311.365 253.172 444.981 305.238 -311.365 305.238 126.624 GPRESSURE: 43732000 329.621 439.342 -185.758 79.1054 448.434 425.448 -396.011 246.638 110.862 PRESSAVG: 43732000 5.44915 26.2597 -29.9609 26.2597 -13.9008 16.4115 -29.9609 16.4115 2.55071 GPRESSAVG: 43732000 4.95186 24.3796 -29.2074 24.3903 -15.9533 16.887 -28.5162 16.1975 2.9185 TIMING: 43732000 CPU: 10726.5, 0.00851927/step Wall: 10726.5, 0.00851927/step, 14.833 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43732000 1922.3927 10191.2711 6861.2465 79.6021 -68057.2743 -287.7370 0.0000 0.0000 21939.2968 -27351.2021 310.0832 -49290.4989 -27185.5452 309.1602 268.4725 296.3055 310362.7327 -1.9670 -2.6943 PRESSURE: 43732500 -195.119 333.495 134.723 333.495 -872.732 168.467 134.723 168.467 -314.989 GPRESSURE: 43732500 -254.743 205.264 71.1678 102.294 -876.97 152.218 122.411 110.882 -211.037 PRESSAVG: 43732500 34.7936 -21.7726 -24.799 -21.7726 -13.1451 103.204 -24.799 103.204 17.7586 GPRESSAVG: 43732500 33.6197 -19.6241 -25.1131 -23.0745 -13.2637 103.563 -23.3213 105.794 16.6646 TIMING: 43732500 CPU: 10730.8, 0.00853864/step Wall: 10730.8, 0.00853864/step, 14.8655 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43732500 1835.7155 10237.2303 6816.0696 87.4839 -67125.4564 -964.4718 0.0000 0.0000 21878.5833 -27234.8455 309.2251 -49113.4288 -27051.0885 310.0372 -460.9468 -447.5834 313153.3700 13.1357 12.3402 LDB: ============= START OF LOAD BALANCING ============== 10734.5 LDB: ============== END OF LOAD BALANCING =============== 10734.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10734.5 LDB: ============= START OF LOAD BALANCING ============== 10734.8 LDB: Largest compute 2939 load 0.042038 is 14.0% of average load 0.299263 LDB: Average compute 0.010228 is 3.4% of average load 0.299263 LDB: TIME 10734.8 LOAD: AVG 0.299263 MAX 0.32249 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10734.8 LOAD: AVG 0.299263 MAX 0.32249 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10734.8 LOAD: AVG 0.299263 MAX 0.314946 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10734.8 LDB: =============== DONE WITH MIGRATION ================ 10734.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43733000 28.2793 -351.316 241.335 -351.316 -332.431 252.641 241.335 252.641 -190.109 GPRESSURE: 43733000 156.039 -261.174 229.621 -428.316 -198.752 39.4305 32.4361 205.059 -353.591 PRESSAVG: 43733000 3.07094 -1.53633 -17.6505 -1.53633 -23.9942 37.3596 -17.6505 37.3596 10.6864 GPRESSAVG: 43733000 1.15089 -2.23843 -15.3815 -0.239698 -25.776 37.1902 -17.36 38.9676 10.5614 TIMING: 43733000 CPU: 10735, 0.00851001/step Wall: 10735, 0.00851001/step, 14.8145 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43733000 1829.4319 10365.7072 6788.6991 80.1362 -67567.5634 -469.9929 0.0000 0.0000 22003.8753 -26969.7067 310.9959 -48973.5819 -26790.6424 310.9115 -164.7535 -132.1015 312547.7715 -3.4123 -4.6879 PRESSURE: 43733500 -863.147 -157.146 -248.701 -157.146 -378.673 214.425 -248.701 214.425 -533.996 GPRESSURE: 43733500 -787.726 -8.29348 -177.69 -22.5335 -472.955 110.418 -51.914 523.532 -491.024 PRESSAVG: 43733500 64.7645 -3.41086 -37.2916 -3.41086 -18.8583 76.7722 -37.2916 76.7722 -46.364 GPRESSAVG: 43733500 64.1977 -4.00852 -36.7876 -3.61326 -18.6157 78.4128 -35.9852 74.8235 -47.8737 TIMING: 43733500 CPU: 10739.3, 0.00849843/step Wall: 10739.3, 0.00849843/step, 14.7932 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43733500 1865.6028 10466.1999 6839.6145 81.3865 -67452.9858 -781.0314 0.0000 0.0000 21785.1824 -27196.0311 307.9050 -48981.2135 -27024.6498 310.9423 -591.9385 -583.9020 311518.0607 -0.1526 -0.7639 PRESSURE: 43734000 304.392 -339.922 -397.52 -339.922 -807.936 178.076 -397.52 178.076 -231.288 GPRESSURE: 43734000 84.0384 -501.073 -554.021 -442.553 -410.049 146.586 -142.506 169.072 -369.088 PRESSAVG: 43734000 35.1017 31.6526 -43.1328 31.6526 -40.9432 -5.77797 -43.1328 -5.77797 -29.9496 GPRESSAVG: 43734000 33.9099 30.4847 -41.6459 29.6443 -42.9813 -6.99036 -43.5726 -6.83857 -30.8811 TIMING: 43734000 CPU: 10743.6, 0.00855123/step Wall: 10743.6, 0.00855123/step, 14.8839 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43734000 1902.8698 10240.6469 6830.6800 80.6483 -67438.9641 -839.9546 0.0000 0.0000 21895.9041 -27328.1696 309.4699 -49224.0737 -27151.0852 310.3513 -244.9439 -231.6995 310776.2955 -11.9304 -13.3175 LDB: ============= START OF LOAD BALANCING ============== 10748.1 LDB: ============== END OF LOAD BALANCING =============== 10748.1 LDB: =============== DONE WITH MIGRATION ================ 10748.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10748.4 LDB: Largest compute 3088 load 0.039649 is 13.2% of average load 0.300368 LDB: Average compute 0.010258 is 3.4% of average load 0.300368 LDB: TIME 10748.4 LOAD: AVG 0.300368 MAX 0.328376 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10748.4 LOAD: AVG 0.300368 MAX 0.328376 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10748.4 LOAD: AVG 0.300368 MAX 0.316738 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10748.4 LDB: =============== DONE WITH MIGRATION ================ 10748.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43734500 -401.063 -180.294 211.102 -180.294 -422.849 -423.914 211.102 -423.914 101.32 GPRESSURE: 43734500 -271.546 -408.754 235.823 -114.11 -320.113 -296.74 221.554 -454.49 -29.2642 PRESSAVG: 43734500 -6.40693 98.0352 -0.177502 98.0352 -11.7904 14.6924 -0.177502 14.6924 -2.30825 GPRESSAVG: 43734500 -5.41428 98.5424 -1.55897 98.0696 -13.3677 17.0326 0.143507 15.2156 -1.90866 TIMING: 43734500 CPU: 10747.8, 0.00849119/step Wall: 10747.8, 0.00849119/step, 14.7782 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43734500 1836.6610 10298.2243 6800.9175 74.1928 -67559.5800 -786.4031 0.0000 0.0000 21949.5730 -27386.4143 310.2284 -49335.9873 -27205.3925 309.7414 -240.8641 -206.9744 310446.8788 -6.8352 -6.8969 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: 43735000 -496.111 -404.306 151.424 -404.306 -36.8128 61.7524 151.424 61.7524 -290.56 GPRESSURE: 43735000 -244.228 -452.809 245.976 -446.961 -352.466 65.5607 278.692 133.18 -214.384 PRESSAVG: 43735000 24.2147 5.35358 25.5885 5.35358 -0.395991 9.55618 25.5885 9.55618 21.1695 GPRESSAVG: 43735000 24.1274 5.36339 27.293 4.02578 -0.806266 11.1706 23.2076 8.9947 20.874 TIMING: 43735000 CPU: 10752.1, 0.00851754/step Wall: 10752.1, 0.00851754/step, 14.8229 hours remaining, 3850.585938 MB of memory 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 1894.9315 10294.9336 6807.6849 81.6800 -67603.7639 -693.0464 0.0000 0.0000 21924.2283 -27293.3520 309.8702 -49217.5803 -27120.9544 309.3609 -274.4946 -270.3597 312292.4179 14.9961 14.7317 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43735000 PRESSURE: 43735500 681.511 132.639 402.745 132.639 364.678 170.661 402.745 170.661 810.979 GPRESSURE: 43735500 709.928 221.936 500.1 197.679 384.625 371.285 187.341 20.9764 816.577 PRESSAVG: 43735500 93.368 15.9629 66.4694 15.9629 -18.9335 43.2789 66.4694 43.2789 15.6679 GPRESSAVG: 43735500 92.4383 18.2759 67.586 16.3226 -19.0437 43.2896 64.8955 45.256 16.6681 TIMING: 43735500 CPU: 10756.3, 0.00853283/step Wall: 10756.3, 0.00853283/step, 14.8483 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43735500 1906.2969 10397.1712 6872.9178 94.7261 -67935.4169 -548.0843 0.0000 0.0000 21987.9894 -27224.3997 310.7714 -49212.3891 -27048.9404 310.4876 619.0559 637.0432 311811.0875 30.0341 30.0209 LDB: ============= START OF LOAD BALANCING ============== 10761.8 LDB: ============== END OF LOAD BALANCING =============== 10761.8 LDB: =============== DONE WITH MIGRATION ================ 10761.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10762.1 LDB: Largest compute 89 load 0.043446 is 14.5% of average load 0.299445 LDB: Average compute 0.010220 is 3.4% of average load 0.299445 LDB: TIME 10762.1 LOAD: AVG 0.299445 MAX 0.341102 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10762.1 LOAD: AVG 0.299445 MAX 0.341102 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10762.1 LOAD: AVG 0.299445 MAX 0.315753 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10762.1 LDB: =============== DONE WITH MIGRATION ================ 10762.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43736000 324.769 -379.253 -116.608 -379.253 -647.955 -362.43 -116.608 -362.43 -295.035 GPRESSURE: 43736000 273.855 -204.591 -182.111 -171.964 -565.017 -339.007 -247.254 -439.696 -269.187 PRESSAVG: 43736000 -8.68952 -27.5846 -21.7516 -27.5846 -29.2382 48.807 -21.7516 48.807 5.03778 GPRESSAVG: 43736000 -7.8737 -28.929 -24.0128 -24.2155 -30.6451 48.544 -20.1306 49.0026 3.83786 TIMING: 43736000 CPU: 10760.7, 0.00868196/step Wall: 10760.7, 0.00868196/step, 15.1066 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43736000 1857.9907 10365.1244 6789.0500 80.4004 -67527.3633 -667.5969 0.0000 0.0000 22070.7508 -27031.6438 311.9411 -49102.3947 -26851.2500 310.6856 -206.0736 -186.7829 312231.6805 -10.9633 -11.5603 PRESSURE: 43736500 -53.4722 441.866 -66.6362 441.866 -365.423 255.372 -66.6362 255.372 14.6122 GPRESSURE: 43736500 -43.9633 260.392 55.5148 125.114 -340.06 258.336 -52.2696 347.811 -2.01749 PRESSAVG: 43736500 74.6907 -10.7171 48.1857 -10.7171 -65.7517 66.7747 48.1857 66.7747 -26.4087 GPRESSAVG: 43736500 74.7627 -8.28918 47.9549 -12.5148 -65.6002 66.131 46.7772 67.6913 -27.6649 TIMING: 43736500 CPU: 10764.9, 0.00846011/step Wall: 10764.9, 0.00846011/step, 14.7194 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43736500 1848.5077 10159.0941 6845.7852 75.1342 -67517.2854 -752.3862 0.0000 0.0000 22176.2437 -27164.9068 313.4321 -49341.1505 -26982.9799 310.8382 -134.7610 -128.6802 311084.2151 -5.8232 -6.1675 PRESSURE: 43737000 45.2097 -110.425 326.763 -110.425 279.636 22.9569 326.763 22.9569 -232.005 GPRESSURE: 43737000 49.9795 -233.84 259.881 -136.359 426.302 -136.437 454.147 93.1794 -333.575 PRESSAVG: 43737000 36.9117 23.313 -5.26651 23.313 -10.481 -35.5546 -5.26651 -35.5546 -14.6856 GPRESSAVG: 43737000 37.5774 24.6195 -5.6073 21.3228 -12.4804 -35.0341 -6.06114 -36.6155 -16.3343 TIMING: 43737000 CPU: 10769.2, 0.00850371/step Wall: 10769.2, 0.00850371/step, 14.7941 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43737000 1808.8678 10333.7986 6862.5243 75.4075 -67850.8426 -640.2624 0.0000 0.0000 22148.6689 -27261.8378 313.0424 -49410.5067 -27087.0121 310.3141 30.9469 47.5688 309693.1510 3.9151 2.9209 PRESSURE: 43737500 13.3973 -441.088 -140.966 -441.088 53.8189 -124.505 -140.966 -124.505 -26.8387 GPRESSURE: 43737500 34.3345 -389.928 26.5747 -277.913 -31.2166 -197.221 -32.2674 -128.597 124.283 PRESSAVG: 43737500 -10.7249 -29.8576 -2.00168 -29.8576 22.2809 -46.8643 -2.00167 -46.8643 15.7688 GPRESSAVG: 43737500 -12.2759 -34.3219 -1.93044 -28.525 21.4227 -46.0109 0.0709686 -46.0781 15.0936 TIMING: 43737500 CPU: 10773.5, 0.00858695/step Wall: 10773.5, 0.00858695/step, 14.9377 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43737500 1890.2822 10472.5342 6837.3921 91.3772 -67619.4958 -652.1224 0.0000 0.0000 21836.1026 -27143.9298 308.6247 -48980.0325 -26972.6962 310.7586 13.4591 42.4671 311594.7839 9.1083 8.0802 LDB: ============= START OF LOAD BALANCING ============== 10775.4 LDB: ============== END OF LOAD BALANCING =============== 10775.4 LDB: =============== DONE WITH MIGRATION ================ 10775.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10775.8 LDB: Largest compute 140 load 0.041737 is 13.9% of average load 0.299622 LDB: Average compute 0.010227 is 3.4% of average load 0.299622 LDB: TIME 10775.8 LOAD: AVG 0.299622 MAX 0.327437 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10775.8 LOAD: AVG 0.299622 MAX 0.327437 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10775.8 LOAD: AVG 0.299622 MAX 0.316027 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10775.8 LDB: =============== DONE WITH MIGRATION ================ 10775.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43738000 304.177 -240.585 -19.6356 -240.585 2.08188 -560.561 -19.6356 -560.561 173.837 GPRESSURE: 43738000 412.318 -349.642 119.601 -290.852 -20.141 -479.526 52.4666 -394.764 105.607 PRESSAVG: 43738000 11.5682 -58.7163 -18.11 -58.7163 -15.2706 -53.5361 -18.11 -53.5361 7.45295 GPRESSAVG: 43738000 11.6121 -57.9032 -19.0588 -57.6576 -15.1191 -56.6622 -15.8392 -51.1986 7.05181 TIMING: 43738000 CPU: 10777.7, 0.00856648/step Wall: 10777.7, 0.00856648/step, 14.9009 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43738000 1919.5984 10457.0857 6819.9810 100.3144 -67697.5224 -707.6157 0.0000 0.0000 21960.9647 -27147.1939 310.3894 -49108.1586 -26987.1060 310.5206 160.0321 165.9277 310516.0115 1.2502 1.1816 PRESSURE: 43738500 -0.336814 68.5503 257.111 68.5503 587.386 290.16 257.111 290.16 106.627 GPRESSURE: 43738500 -95.3529 48.5742 202.109 -37.6568 596.321 249.339 214.255 125.905 239.201 PRESSAVG: 43738500 6.58347 3.57706 -47.028 3.57706 38.4927 31.2734 -47.028 31.2734 11.7924 GPRESSAVG: 43738500 5.80849 2.7068 -44.3973 2.24282 37.016 31.6721 -48.6129 30.0759 12.7689 TIMING: 43738500 CPU: 10782, 0.008546/step Wall: 10782, 0.008546/step, 14.8641 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43738500 1847.8327 10238.6915 6848.4055 82.5312 -67983.8867 -450.7587 0.0000 0.0000 22243.4023 -27173.7822 314.3813 -49417.1845 -26998.1532 311.5695 231.2252 246.7230 310486.3071 18.9562 18.5311 PRESSURE: 43739000 79.8754 124.498 -104.678 124.498 559.25 96.3474 -104.678 96.3474 -285.373 GPRESSURE: 43739000 51.9155 115.502 -97.3379 227.93 668.572 195.167 -211.891 70.139 -273.398 PRESSAVG: 43739000 48.8925 -25.796 -46.9269 -25.796 49.3657 7.17892 -46.9269 7.17892 2.63962 GPRESSAVG: 43739000 49.1468 -28.0495 -48.1052 -25.4654 49.79 5.71777 -44.8589 6.97503 2.03488 TIMING: 43739000 CPU: 10786.3, 0.00851158/step Wall: 10786.3, 0.00851158/step, 14.8031 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43739000 1841.4642 10363.9273 6836.9477 92.5501 -67927.5783 -557.1066 0.0000 0.0000 21973.4708 -27376.3247 310.5662 -49349.7955 -27203.5554 309.9033 117.9174 149.0299 310175.3469 33.6326 33.6572 LDB: ============= START OF LOAD BALANCING ============== 10789.1 LDB: ============== END OF LOAD BALANCING =============== 10789.1 LDB: =============== DONE WITH MIGRATION ================ 10789.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10789.4 LDB: Largest compute 156 load 0.041831 is 13.9% of average load 0.300508 LDB: Average compute 0.010250 is 3.4% of average load 0.300508 LDB: TIME 10789.5 LOAD: AVG 0.300508 MAX 0.324131 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10789.5 LOAD: AVG 0.300508 MAX 0.324131 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10789.5 LOAD: AVG 0.300508 MAX 0.316994 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10789.5 LDB: =============== DONE WITH MIGRATION ================ 10789.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43739500 -61.2986 -294.444 -33.311 -294.444 514.136 91.1968 -33.311 91.1968 315.109 GPRESSURE: 43739500 60.9244 -181.324 8.96831 -315.88 450.347 52.5418 -140.669 205.878 259.906 PRESSAVG: 43739500 25.5982 -63.2501 70.0054 -63.2501 -2.92461 7.20764 70.0054 7.20764 6.89073 GPRESSAVG: 43739500 27.2682 -62.615 69.3075 -63.2659 -2.73938 7.24901 67.8279 5.98875 6.31308 TIMING: 43739500 CPU: 10790.5, 0.00857212/step Wall: 10790.5, 0.00857212/step, 14.9072 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43739500 1799.5938 10333.5395 6808.3146 78.5143 -67569.4900 -745.8117 0.0000 0.0000 21822.9736 -27472.3660 308.4391 -49295.3396 -27306.9840 309.8597 255.9823 257.0590 311032.3305 9.8548 10.2806 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 -110.293 106.442 360.443 106.442 510.183 253.202 360.443 253.202 691.66 GPRESSURE: 43740000 43.0093 -12.2509 362.918 133.979 549.567 161.67 183.096 332.797 622.644 PRESSAVG: 43740000 -47.2408 -33.1402 57.3778 -33.1402 31.4521 -44.4989 57.3778 -44.4989 -4.48997 GPRESSAVG: 43740000 -45.4902 -30.5318 57.1983 -35.6189 29.8427 -43.6121 56.1008 -43.5308 -3.94223 TIMING: 43740000 CPU: 10794.8, 0.00852934/step Wall: 10794.8, 0.00852934/step, 14.8316 hours remaining, 3850.585938 MB of memory 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 1907.8169 10300.3338 6850.8481 86.8627 -67651.9449 -744.1494 0.0000 0.0000 22026.0981 -27224.1347 311.3100 -49250.2328 -27056.0545 309.6258 363.8499 405.0733 309206.4369 -6.7595 -6.5299 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43740000 PRESSURE: 43740500 350.599 300.781 150.553 300.781 7.00925 22.5818 150.553 22.5818 1200.22 GPRESSURE: 43740500 431.487 338.268 247.941 406.556 112.419 -112.903 249.764 133.742 1089.81 PRESSAVG: 43740500 81.3371 24.4237 -26.2647 24.4237 20.5077 -21.7107 -26.2647 -21.7107 5.4752 GPRESSAVG: 43740500 81.4183 22.7656 -24.7863 26.491 20.2058 -23.3113 -25.0777 -20.5815 4.93612 TIMING: 43740500 CPU: 10799.1, 0.00850111/step Wall: 10799.1, 0.00850111/step, 14.7813 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43740500 1875.6086 10465.8921 6773.1937 78.7322 -67670.8986 -619.4809 0.0000 0.0000 22052.7591 -27044.1938 311.6868 -49096.9529 -26876.7183 311.2025 519.2745 544.5704 310911.2383 35.7733 35.5201 LDB: ============= START OF LOAD BALANCING ============== 10802.7 LDB: ============== END OF LOAD BALANCING =============== 10802.7 LDB: =============== DONE WITH MIGRATION ================ 10802.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10803.1 LDB: Largest compute 145 load 0.040862 is 13.6% of average load 0.300343 LDB: Average compute 0.010213 is 3.4% of average load 0.300343 LDB: TIME 10803.1 LOAD: AVG 0.300343 MAX 0.326562 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10803.1 LOAD: AVG 0.300343 MAX 0.326562 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10803.1 LOAD: AVG 0.300343 MAX 0.316792 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10803.1 LDB: =============== DONE WITH MIGRATION ================ 10803.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43741000 -553.462 334.396 -130.063 334.396 -428.929 107.864 -130.063 107.864 -274.364 GPRESSURE: 43741000 -580.861 458.844 -110.388 345.579 -461.328 -77.8911 -31.176 66.0949 -229.089 PRESSAVG: 43741000 17.8955 2.70253 15.3961 2.70253 -59.3878 -9.16849 15.3961 -9.16849 -11.2488 GPRESSAVG: 43741000 18.3321 0.579662 13.8271 3.01869 -59.711 -8.94475 18.5194 -8.87366 -12.6474 TIMING: 43741000 CPU: 10803.3, 0.00850254/step Wall: 10803.3, 0.00850254/step, 14.7826 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43741000 1933.2361 10240.5204 6875.5016 99.2686 -67268.5567 -937.5394 0.0000 0.0000 21950.2982 -27107.2711 310.2387 -49057.5694 -26937.2564 311.3191 -418.9184 -423.7595 312848.0683 -17.5804 -18.0088 PRESSURE: 43741500 -48.1524 -224.761 -215.748 -224.761 -255.84 -61.9197 -215.748 -61.9197 -75.0142 GPRESSURE: 43741500 -142.409 -149.746 -210.094 -294.051 -265.238 94.4059 -55.6412 -112.778 75.3773 PRESSAVG: 43741500 -12.471 -39.0194 25.9096 -39.0194 -56.1707 34.85 25.9096 34.85 16.377 GPRESSAVG: 43741500 -13.461 -39.6314 26.0669 -38.8718 -55.7236 34.5887 24.3622 35.427 17.3188 TIMING: 43741500 CPU: 10807.6, 0.00847883/step Wall: 10807.6, 0.00847883/step, 14.7402 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43741500 1865.0629 10488.3170 6804.6405 91.2297 -67738.0683 -596.3839 0.0000 0.0000 21869.2973 -27215.9047 309.0938 -49085.2020 -27049.9269 311.1175 -126.3355 -110.7564 311604.7470 -17.4216 -17.2886 PRESSURE: 43742000 59.5332 -323.531 162.976 -323.531 -154.929 -179.995 162.976 -179.995 -113.05 GPRESSURE: 43742000 283.315 -41.0462 349.137 -464.779 -369.882 -88.7134 -70.7003 -170.777 -58.4778 PRESSAVG: 43742000 53.7319 -32.2603 63.7351 -32.2603 -40.9496 34.3006 63.7351 34.3006 -19.8745 GPRESSAVG: 43742000 53.5759 -33.0622 63.5518 -33.1039 -42.7723 35.3853 62.1489 33.7384 -19.8852 TIMING: 43742000 CPU: 10811.8, 0.00855243/step Wall: 10811.8, 0.00855243/step, 14.867 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43742000 1857.8315 10443.5891 6822.6287 91.3491 -67871.1905 -517.7790 0.0000 0.0000 22028.6284 -27144.9427 311.3458 -49173.5712 -26975.7414 311.6555 -69.4818 -48.3483 310811.1459 -2.3641 -3.0272 LDB: ============= START OF LOAD BALANCING ============== 10816.3 LDB: ============== END OF LOAD BALANCING =============== 10816.3 LDB: =============== DONE WITH MIGRATION ================ 10816.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10816.7 LDB: Largest compute 3237 load 0.039436 is 13.1% of average load 0.301073 LDB: Average compute 0.010259 is 3.4% of average load 0.301073 LDB: TIME 10816.7 LOAD: AVG 0.301073 MAX 0.332574 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10816.7 LOAD: AVG 0.301073 MAX 0.332574 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10816.7 LOAD: AVG 0.301073 MAX 0.317461 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10816.7 LDB: =============== DONE WITH MIGRATION ================ 10816.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43742500 318.458 445.139 56.5236 445.139 358.51 106.534 56.5236 106.534 349.417 GPRESSURE: 43742500 305.897 330.955 -38.7358 347.565 371.287 -19.6358 17.6871 99.6588 431.54 PRESSAVG: 43742500 41.5362 8.53774 -20.179 8.53774 -25.5149 -14.0813 -20.179 -14.0813 -21.2449 GPRESSAVG: 43742500 41.4496 7.18675 -20.1301 8.70118 -24.79 -14.9272 -20.6029 -16.7408 -20.3334 TIMING: 43742500 CPU: 10816.1, 0.00849386/step Wall: 10816.1, 0.00849386/step, 14.764 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43742500 1871.5125 10378.8587 6823.5628 86.9447 -67763.6797 -502.0624 0.0000 0.0000 21995.9755 -27108.8879 310.8843 -49104.8634 -26942.5431 312.6152 342.1283 369.5749 310714.8108 -1.7412 -1.2246 PRESSURE: 43743000 -60.3575 -96.0712 54.4203 -96.0712 -7.85633 -340.701 54.4203 -340.701 50.3187 GPRESSURE: 43743000 22.2908 -121.066 74.9262 155.998 114.742 -344.916 110.547 -39.787 -91.5199 PRESSAVG: 43743000 62.0152 -33.214 5.2839 -33.214 -18.7231 -3.15789 5.2839 -3.15789 -5.77067 GPRESSAVG: 43743000 61.0507 -31.7835 6.84278 -33.8041 -16.9157 -1.33614 5.59498 -1.66068 -5.42754 TIMING: 43743000 CPU: 10820.3, 0.00848209/step Wall: 10820.3, 0.00848209/step, 14.7423 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43743000 1868.6991 10263.3126 6828.3446 83.6674 -67820.8536 -597.6245 0.0000 0.0000 21944.9207 -27429.5337 310.1627 -49374.4544 -27252.1802 310.9103 -5.9650 15.1711 311387.4108 12.5071 12.9025 PRESSURE: 43743500 -193.73 168.112 -52.3001 168.112 87.288 167.14 -52.3001 167.14 77.8775 GPRESSURE: 43743500 -94.7406 23.0257 -219.594 280.193 28.4928 170.55 -166.003 104.695 134.563 PRESSAVG: 43743500 16.8598 -40.7614 -41.7403 -40.7614 -46.7997 47.4882 -41.7403 47.4882 10.0221 GPRESSAVG: 43743500 17.7697 -42.1321 -41.3354 -41.2241 -45.8009 49.7827 -40.0998 46.2238 9.53218 TIMING: 43743500 CPU: 10824.6, 0.00852268/step Wall: 10824.6, 0.00852268/step, 14.8117 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43743500 1918.9389 10543.5589 6843.7912 93.4565 -67457.0920 -752.7251 0.0000 0.0000 21931.1493 -26878.9223 309.9680 -48810.0716 -26715.3331 311.5351 -9.5217 22.7716 311284.9705 -6.6393 -6.1663 LDB: ============= START OF LOAD BALANCING ============== 10830 LDB: ============== END OF LOAD BALANCING =============== 10830 LDB: =============== DONE WITH MIGRATION ================ 10830 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10830.3 LDB: Largest compute 89 load 0.042625 is 14.1% of average load 0.301259 LDB: Average compute 0.010258 is 3.4% of average load 0.301259 LDB: TIME 10830.3 LOAD: AVG 0.301259 MAX 0.327548 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10830.3 LOAD: AVG 0.301259 MAX 0.327548 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10830.3 LOAD: AVG 0.301259 MAX 0.317221 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10830.3 LDB: =============== DONE WITH MIGRATION ================ 10830.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43744000 427.045 427.407 -101.763 427.407 334.828 334.64 -101.763 334.64 166.126 GPRESSURE: 43744000 357.612 187.476 -255.48 323.841 390.009 326.809 -48.7752 279.194 248.115 PRESSAVG: 43744000 31.1406 -45.816 6.83341 -45.816 -68.3408 -38.5662 6.83341 -38.5662 -36.2923 GPRESSAVG: 43744000 31.549 -43.5941 6.24878 -45.9469 -69.8477 -39.5809 4.31405 -38.6955 -36.9532 TIMING: 43744000 CPU: 10828.9, 0.00856443/step Wall: 10828.9, 0.00856443/step, 14.8831 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43744000 1883.0958 10526.7423 6841.2328 81.1718 -67640.9239 -616.3702 0.0000 0.0000 22009.5743 -26915.4771 311.0765 -48925.0514 -26743.4770 312.7018 309.3328 331.9119 311056.6905 -24.4975 -25.0840 PRESSURE: 43744500 85.5766 466.195 -169.8 466.195 7.31259 256.728 -169.8 256.728 -277.616 GPRESSURE: 43744500 137.48 345.924 -214.36 205.093 100.781 181.882 -0.768201 172.367 -325.522 PRESSAVG: 43744500 -49.8876 14.289 2.24969 14.289 24.8875 73.2992 2.24969 73.2992 -31.0843 GPRESSAVG: 43744500 -49.4267 13.2752 1.74634 11.1589 26.8867 74.9046 2.66708 72.8944 -31.1783 TIMING: 43744500 CPU: 10833.1, 0.00847144/step Wall: 10833.1, 0.00847144/step, 14.7203 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43744500 1867.5117 10374.0344 6782.4014 74.2036 -68014.8983 -542.9696 0.0000 0.0000 22055.9282 -27403.7886 311.7316 -49459.7168 -27233.0506 311.2634 -61.5758 -29.0873 310170.5348 -18.6948 -17.9061 WRITING COORDINATES TO DCD FILE AT STEP 43745000 WRITING COORDINATES TO RESTART FILE AT STEP 43745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43745000 -229.273 -328.032 -201.029 -328.032 63.8899 95.6401 -201.029 95.6401 568.302 GPRESSURE: 43745000 -76.4625 -313.137 -30.4535 -280.352 -20.1648 147.017 0.593524 64.2916 563.6 PRESSAVG: 43745000 11.6487 13.4946 19.1016 13.4946 -56.7947 63.9938 19.1016 63.9938 2.02149 GPRESSAVG: 43745000 12.7105 12.4454 18.3679 17.7105 -57.8589 62.6024 21.0941 63.8905 1.93316 TIMING: 43745000 CPU: 10837.4, 0.00851766/step Wall: 10837.4, 0.00851766/step, 14.7994 hours remaining, 3850.585938 MB of memory 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 1895.6211 10282.7155 6846.3421 89.1314 -67858.1504 -539.7241 0.0000 0.0000 21847.8675 -27436.1969 308.7909 -49284.0644 -27264.4887 309.4785 134.3063 155.6577 310472.9637 -14.3748 -14.4051 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43745000 PRESSURE: 43745500 -24.3704 68.4904 219.081 68.4904 27.7395 32.7404 219.081 32.7404 429.145 GPRESSURE: 43745500 -50.343 169.277 150.346 224.093 40.0332 -41.0744 38.2899 88.9864 432.128 PRESSAVG: 43745500 21.6636 -13.553 -1.00423 -13.553 -46.1287 33.4077 -1.00423 33.4077 2.92866 GPRESSAVG: 43745500 21.661 -13.3726 -1.2784 -10.8204 -48.4219 34.4145 -3.6074 34.1268 1.13302 TIMING: 43745500 CPU: 10841.6, 0.00846995/step Wall: 10841.6, 0.00846995/step, 14.7154 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43745500 1822.9783 10270.5486 6837.9966 86.9701 -67644.2380 -652.0761 0.0000 0.0000 21613.0793 -27664.7413 305.4725 -49277.8206 -27487.3797 309.0900 144.1714 140.6061 312638.3303 -7.1788 -8.5426 LDB: ============= START OF LOAD BALANCING ============== 10843.6 LDB: ============== END OF LOAD BALANCING =============== 10843.6 LDB: =============== DONE WITH MIGRATION ================ 10843.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10843.9 LDB: Largest compute 89 load 0.043990 is 14.7% of average load 0.299646 LDB: Average compute 0.010209 is 3.4% of average load 0.299646 LDB: TIME 10843.9 LOAD: AVG 0.299646 MAX 0.326765 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10843.9 LOAD: AVG 0.299646 MAX 0.326765 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10843.9 LOAD: AVG 0.299646 MAX 0.315665 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10843.9 LDB: =============== DONE WITH MIGRATION ================ 10843.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43746000 476.7 -266.266 -441.666 -266.266 -24.4635 186.824 -441.666 186.824 282.235 GPRESSURE: 43746000 541.039 -171.228 -349.716 -290.96 -67.5017 272.277 -62.4072 234.822 305.036 PRESSAVG: 43746000 22.3543 -71.0784 -39.1176 -71.0784 -17.3749 61.3843 -39.1176 61.3843 -6.08852 GPRESSAVG: 43746000 19.8102 -70.28 -39.7928 -73.0388 -15.8156 60.8473 -38.8728 63.3197 -5.07786 TIMING: 43746000 CPU: 10845.8, 0.00848284/step Wall: 10845.8, 0.00848284/step, 14.7366 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43746000 1859.9521 10416.5653 6808.9514 95.1696 -67832.7578 -548.7604 0.0000 0.0000 21767.8333 -27433.0465 307.6598 -49200.8799 -27259.7171 308.7715 244.8239 259.5245 311609.1735 -0.3697 -0.3611 PRESSURE: 43746500 -688.331 -309.029 216.685 -309.029 -40.0827 -38.4797 216.685 -38.4797 -269.125 GPRESSURE: 43746500 -583.776 -120.923 317.808 -261.576 -39.7975 -89.2588 261.576 -67.684 -346.227 PRESSAVG: 43746500 -18.8688 -11.9358 41.7299 -11.9358 -22.1119 35.9545 41.7299 35.9545 5.30427 GPRESSAVG: 43746500 -15.9614 -14.5817 41.7783 -12.3715 -20.7906 36.0274 41.5929 38.3435 4.50051 TIMING: 43746500 CPU: 10850.1, 0.0084517/step Wall: 10850.1, 0.0084517/step, 14.6813 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43746500 1930.8882 10391.6998 6835.1023 93.1171 -67603.9399 -719.5092 0.0000 0.0000 21834.4757 -27238.1660 308.6017 -49072.6417 -27076.3851 309.3089 -332.5128 -323.2669 311443.8298 -11.8921 -10.7505 PRESSURE: 43747000 -346.921 9.00556 204.134 9.00556 -283.216 234.527 204.134 234.527 -270.745 GPRESSURE: 43747000 -276.509 -106.374 154.934 -119.65 -320.821 364.848 274.639 197.508 -277.999 PRESSAVG: 43747000 1.96905 -32.3905 12.5095 -32.3905 5.15052 50.8213 12.5095 50.8213 14.3752 GPRESSAVG: 43747000 3.36966 -32.4268 11.6855 -32.2899 4.41384 51.2297 12.1035 50.6443 13.0556 TIMING: 43747000 CPU: 10854.3, 0.00854079/step Wall: 10854.3, 0.00854079/step, 14.8349 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43747000 1913.1881 10431.0591 6819.1528 90.5658 -67889.4474 -596.3876 0.0000 0.0000 22055.3119 -27176.5572 311.7229 -49231.8691 -27000.1635 310.9961 -300.2941 -291.7767 310910.3932 7.1649 6.9464 LDB: ============= START OF LOAD BALANCING ============== 10857.1 LDB: ============== END OF LOAD BALANCING =============== 10857.1 LDB: =============== DONE WITH MIGRATION ================ 10857.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10857.5 LDB: Largest compute 2939 load 0.039377 is 13.1% of average load 0.300872 LDB: Average compute 0.010241 is 3.4% of average load 0.300872 LDB: TIME 10857.5 LOAD: AVG 0.300872 MAX 0.322994 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10857.5 LOAD: AVG 0.300872 MAX 0.322994 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10857.5 LOAD: AVG 0.300872 MAX 0.317222 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10857.5 LDB: =============== DONE WITH MIGRATION ================ 10857.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43747500 143.536 6.63803 269.177 6.63803 573.388 259.234 269.177 259.234 415.252 GPRESSURE: 43747500 206.678 22.4348 323.126 68.8482 536.82 385.366 256.826 202.775 474.622 PRESSAVG: 43747500 76.1368 -31.8733 1.10255 -31.8733 -83.5662 42.9502 1.10255 42.9502 -13.6926 GPRESSAVG: 43747500 75.6019 -33.0405 1.76862 -33.5182 -82.3714 41.9778 0.0978007 43.3654 -11.3262 TIMING: 43747500 CPU: 10858.6, 0.00850983/step Wall: 10858.6, 0.00850983/step, 14.7799 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43747500 1864.4629 10249.2046 6851.0018 86.7899 -67991.3539 -331.2335 0.0000 0.0000 22147.8791 -27123.2491 313.0312 -49271.1282 -26939.9315 311.2774 377.3922 406.0398 311214.1953 -7.0407 -6.0319 PRESSURE: 43748000 58.0726 443.909 51.0675 443.909 114.079 -330.732 51.0675 -330.732 836.181 GPRESSURE: 43748000 115.433 275.559 -53.5879 268.538 204.795 -295.061 10.6665 -217.432 767.866 PRESSAVG: 43748000 51.2393 -20.5587 -25.9128 -20.5587 -55.7998 26.9942 -25.9128 26.9942 1.86081 GPRESSAVG: 43748000 51.5972 -22.2097 -24.7017 -20.2122 -55.4002 26.2905 -26.8938 28.4158 1.09489 TIMING: 43748000 CPU: 10862.8, 0.00850035/step Wall: 10862.8, 0.00850035/step, 14.7623 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43748000 1897.8760 10324.7496 6825.8057 84.3392 -67664.7526 -546.1394 0.0000 0.0000 21966.3486 -27111.7729 310.4655 -49078.1215 -26948.4673 310.6487 336.1107 362.6980 310222.6849 -0.8999 -0.9027 PRESSURE: 43748500 -589.329 75.2317 146.1 75.2317 -654.612 -98.4158 146.1 -98.4158 183.703 GPRESSURE: 43748500 -391.184 76.267 296.996 16.9415 -533.382 -147.135 5.94518 26.1492 -19.7425 PRESSAVG: 43748500 7.89974 -43.116 35.6468 -43.116 -27.8986 49.2447 35.6468 49.2447 -11.5436 GPRESSAVG: 43748500 8.61764 -42.138 36.0519 -44.0663 -27.7774 47.3907 37.0703 46.6133 -10.4208 TIMING: 43748500 CPU: 10867.1, 0.00847902/step Wall: 10867.1, 0.00847902/step, 14.7241 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43748500 1864.4927 10311.3211 6779.2999 74.5626 -67608.3863 -555.7299 0.0000 0.0000 21824.0767 -27310.3632 308.4547 -49134.4399 -27135.9039 310.5811 -353.4124 -314.7694 311659.2820 -10.5141 -9.8602 LDB: ============= START OF LOAD BALANCING ============== 10870.7 LDB: ============== END OF LOAD BALANCING =============== 10870.7 LDB: =============== DONE WITH MIGRATION ================ 10870.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10871.1 LDB: Largest compute 1400 load 0.042999 is 14.4% of average load 0.299508 LDB: Average compute 0.010235 is 3.4% of average load 0.299508 LDB: TIME 10871.1 LOAD: AVG 0.299508 MAX 0.326726 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10871.1 LOAD: AVG 0.299508 MAX 0.326726 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10871.1 LOAD: AVG 0.299508 MAX 0.315886 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10871.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10871.1 PRESSURE: 43749000 2.94845 200.06 303.137 200.06 -498.699 16.008 303.137 16.008 -1271.19 GPRESSURE: 43749000 -151.583 178.353 306.491 137.971 -454.227 165.456 268.664 155.577 -1083.38 PRESSAVG: 43749000 -7.68914 15.8723 56.6872 15.8723 -21.2908 63.7181 56.6872 63.7181 -13.9211 GPRESSAVG: 43749000 -8.24704 14.7913 56.5446 17.116 -18.3887 63.953 53.2455 63.6628 -12.0848 TIMING: 43749000 CPU: 10871.3, 0.00847846/step Wall: 10871.3, 0.00847846/step, 14.7219 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43749000 1972.9333 10310.1549 6801.4779 97.7722 -67641.3158 -757.2499 0.0000 0.0000 21988.4138 -27227.8137 310.7774 -49216.2275 -27054.3359 310.4325 -588.9794 -563.0627 312174.8423 -14.3004 -12.9068 PRESSURE: 43749500 -255.989 -100.545 450.43 -100.545 238.67 46.5577 450.43 46.5577 -23.2871 GPRESSURE: 43749500 -218.871 -199.221 412.907 -186.217 157.895 3.42607 459.856 115.704 139.808 PRESSAVG: 43749500 -21.4862 -3.60265 -25.1006 -3.60265 -45.8438 -21.842 -25.1006 -21.842 31.365 GPRESSAVG: 43749500 -20.6563 -4.97387 -26.2705 -1.41001 -45.9294 -20.8262 -26.4844 -19.9706 31.4702 TIMING: 43749500 CPU: 10875.6, 0.0085363/step Wall: 10875.6, 0.0085363/step, 14.8212 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43749500 1924.4500 10415.2444 6830.7589 65.6809 -67839.9928 -545.9279 0.0000 0.0000 21871.2457 -27278.5409 309.1214 -49149.7866 -27106.4258 309.8882 -13.5352 26.2773 310752.8561 -11.9883 -11.7052 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 170.791 95.3645 -42.1334 95.3645 -125.935 417.839 -42.1334 417.839 -414.915 GPRESSURE: 43750000 191.397 -9.60551 -37.7619 59.0735 -93.6232 325.447 -62.6416 219.203 -376.294 PRESSAVG: 43750000 53.0305 15.0606 24.5147 15.0606 -6.37248 57.7245 24.5147 57.7245 9.40032 GPRESSAVG: 43750000 51.6578 17.3789 25.8616 14.9054 -6.06286 57.0832 26.6874 57.0824 10.1968 TIMING: 43750000 CPU: 10879.8, 0.00852224/step Wall: 10879.8, 0.00852225/step, 14.7956 hours remaining, 3850.585938 MB of memory 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 1901.0971 10311.9617 6846.4941 86.3253 -67811.0541 -643.3439 0.0000 0.0000 21921.4062 -27387.1135 309.8303 -49308.5197 -27219.6689 310.5174 -123.3529 -92.8398 310355.8565 18.6861 18.5972 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43750000 LDB: ============= START OF LOAD BALANCING ============== 10884.4 LDB: ============== END OF LOAD BALANCING =============== 10884.4 LDB: =============== DONE WITH MIGRATION ================ 10884.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10884.7 LDB: Largest compute 98 load 0.041254 is 13.7% of average load 0.300251 LDB: Average compute 0.010225 is 3.4% of average load 0.300251 LDB: TIME 10884.7 LOAD: AVG 0.300251 MAX 0.328559 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10884.7 LOAD: AVG 0.300251 MAX 0.328559 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10884.7 LOAD: AVG 0.300251 MAX 0.316378 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10884.7 LDB: =============== DONE WITH MIGRATION ================ 10884.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43750500 -1103.99 17.1414 -20.1663 17.1414 -145.739 -79.3435 -20.1663 -79.3435 302.647 GPRESSURE: 43750500 -897.417 -78.452 141.358 -87.121 -230.262 -58.4217 43.7482 -9.12122 257.827 PRESSAVG: 43750500 -72.327 -36.934 -20.9776 -36.934 0.0236339 8.47994 -20.9776 8.47994 19.1995 GPRESSAVG: 43750500 -71.505 -36.9057 -21.7411 -36.4659 0.0898755 8.05726 -22.0097 7.14538 16.9346 TIMING: 43750500 CPU: 10884.1, 0.00848564/step Wall: 10884.1, 0.00848564/step, 14.7308 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43750500 1857.2809 10343.9798 6816.1255 79.6146 -67945.0138 -591.9124 0.0000 0.0000 21907.5456 -27532.3798 309.6344 -49439.9254 -27355.2800 308.8537 -315.6930 -289.9504 312250.2731 -17.7013 -18.1602 PRESSURE: 43751000 70.4184 178.853 -134.966 178.853 343.102 -319.489 -134.966 -319.489 6.96626 GPRESSURE: 43751000 -29.7439 292.181 -44.6157 140.383 448.45 -146.943 -55.3977 -271.04 9.50133 PRESSAVG: 43751000 0.883209 -29.4272 10.2424 -29.4272 28.0639 24.5802 10.2424 24.5802 -0.0643813 GPRESSAVG: 43751000 0.582868 -29.9483 8.37941 -27.7382 27.4756 25.7097 11.2936 23.8341 -0.817848 TIMING: 43751000 CPU: 10888.3, 0.00846951/step Wall: 10888.3, 0.00846951/step, 14.7017 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43751000 1862.2238 10311.2711 6822.3557 84.5987 -67893.2705 -491.2012 0.0000 0.0000 21859.8928 -27444.1296 308.9609 -49304.0224 -27279.2666 309.1869 140.1621 142.7359 311351.5986 9.6276 9.0802 PRESSURE: 43751500 -66.121 -266.289 -198.992 -266.289 -154.532 307.737 -198.992 307.737 -137.703 GPRESSURE: 43751500 -2.76084 -138.233 -224.279 -242.38 -299.539 385.57 -216.798 185.981 20.3913 PRESSAVG: 43751500 21.2069 -80.1158 21.3742 -80.1158 33.6343 11.0033 21.3742 11.0033 -22.7507 GPRESSAVG: 43751500 22.3812 -78.8412 21.0777 -79.2228 32.9549 8.23965 23.0933 11.0076 -21.6758 TIMING: 43751500 CPU: 10892.6, 0.00849918/step Wall: 10892.6, 0.00849918/step, 14.752 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43751500 1832.8728 10292.2006 6870.8686 92.9655 -67686.5577 -612.7118 0.0000 0.0000 21946.8325 -27263.5295 310.1897 -49210.3620 -27093.9530 309.6285 -119.4521 -93.9696 311107.4043 10.6968 11.2201 LDB: ============= START OF LOAD BALANCING ============== 10897.9 LDB: ============== END OF LOAD BALANCING =============== 10897.9 LDB: =============== DONE WITH MIGRATION ================ 10897.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10898.3 LDB: Largest compute 1400 load 0.039719 is 13.2% of average load 0.301846 LDB: Average compute 0.010274 is 3.4% of average load 0.301846 LDB: TIME 10898.3 LOAD: AVG 0.301846 MAX 0.322797 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10898.3 LOAD: AVG 0.301846 MAX 0.322797 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10898.3 LOAD: AVG 0.301846 MAX 0.318379 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10898.3 LDB: =============== DONE WITH MIGRATION ================ 10898.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43752000 -195.64 261.523 231.472 261.523 -269.206 214.251 231.472 214.251 -128.853 GPRESSURE: 43752000 -184.453 364.331 215.192 178.62 -153.357 202.163 310.282 155.468 -218.894 PRESSAVG: 43752000 54.788 23.3317 20.4209 23.3317 -14.2986 63.7227 20.4209 63.7227 -0.609455 GPRESSAVG: 43752000 53.5375 22.046 20.908 23.8215 -12.0039 64.2902 20.5342 61.7207 -1.17728 TIMING: 43752000 CPU: 10896.8, 0.00847645/step Wall: 10896.8, 0.00847645/step, 14.7113 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43752000 1847.8467 10306.8842 6828.4602 88.8859 -67557.6155 -672.8144 0.0000 0.0000 21964.7901 -27193.5629 310.4435 -49158.3530 -27016.0280 311.1298 -197.8999 -185.5680 310904.3771 13.2933 13.4521 PRESSURE: 43752500 -182.584 -38.8277 -34.7524 -38.8277 88.0095 -89.9863 -34.7524 -89.9863 -304.633 GPRESSURE: 43752500 -125.23 -181.083 27.1459 76.3045 9.37167 -117.745 -55.6109 -90.1119 -247.127 PRESSAVG: 43752500 -16.3604 -3.99085 -49.6823 -3.99085 39.0032 -37.3845 -49.6823 -37.3845 -14.6285 GPRESSAVG: 43752500 -15.7753 -4.10886 -49.7027 -4.70394 40.2235 -39.0967 -50.2531 -36.9312 -14.4238 TIMING: 43752500 CPU: 10901.1, 0.00852448/step Wall: 10901.1, 0.00852448/step, 14.7935 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43752500 1848.0680 10370.9489 6798.6520 93.0591 -67412.8471 -908.1630 0.0000 0.0000 22015.9311 -27194.3512 311.1663 -49210.2823 -27022.3231 310.5228 -133.0692 -120.9952 310274.1256 2.6714 3.3414 PRESSURE: 43753000 -343.14 173.168 -8.23852 173.168 171.268 100.969 -8.23852 100.969 -467.973 GPRESSURE: 43753000 -316.055 185.268 47.9472 164.411 183.089 32.9426 116.644 79.113 -424.443 PRESSAVG: 43753000 -1.29444 -13.7681 -28.1174 -13.7681 -2.84473 -11.3871 -28.1174 -11.3871 -1.78444 GPRESSAVG: 43753000 -2.40207 -13.9092 -28.5412 -14.0938 -3.97763 -10.0024 -28.5715 -11.9184 0.557817 TIMING: 43753000 CPU: 10905.4, 0.00857863/step Wall: 10905.4, 0.00857863/step, 14.8863 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43753000 1861.5410 10292.3797 6832.5318 80.6436 -67511.3340 -721.2271 0.0000 0.0000 22019.2617 -27146.2034 311.2134 -49165.4651 -26965.2409 311.8230 -213.2817 -185.8030 312097.3927 -1.9745 -1.9406 PRESSURE: 43753500 347.51 26.6922 12.1742 26.6922 -373.024 53.3002 12.1742 53.3002 -323.867 GPRESSURE: 43753500 215.767 195.599 26.5841 -75.961 -155.003 119.543 31.1752 103.138 -322.034 PRESSAVG: 43753500 -18.9515 38.0827 -14.9757 38.0827 -13.6943 11.1637 -14.9757 11.1637 -34.6048 GPRESSAVG: 43753500 -20.2592 39.6323 -12.5803 36.6884 -12.6564 10.5132 -14.5708 9.70228 -33.5073 TIMING: 43753500 CPU: 10909.6, 0.00854634/step Wall: 10909.6, 0.00854635/step, 14.8291 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43753500 1859.7531 10440.8804 6852.6800 79.4356 -67926.5264 -580.5804 0.0000 0.0000 22054.4866 -27219.8712 311.7112 -49274.3578 -27045.5342 311.6049 -116.4601 -87.0896 310424.2345 -22.4169 -22.1410 LDB: ============= START OF LOAD BALANCING ============== 10911.6 LDB: ============== END OF LOAD BALANCING =============== 10911.6 LDB: =============== DONE WITH MIGRATION ================ 10911.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10911.9 LDB: Largest compute 140 load 0.043299 is 14.4% of average load 0.300937 LDB: Average compute 0.010246 is 3.4% of average load 0.300937 LDB: TIME 10912 LOAD: AVG 0.300937 MAX 0.327612 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10912 LOAD: AVG 0.300937 MAX 0.327612 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10912 LOAD: AVG 0.300937 MAX 0.317215 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10912 LDB: =============== DONE WITH MIGRATION ================ 10912 Info: useSync: 1 useProxySync: 0 PRESSURE: 43754000 -182.25 271.619 5.65781 271.619 -191.529 11.4665 5.65781 11.4665 -237.616 GPRESSURE: 43754000 -73.1108 455.206 25.5533 187.205 -171.093 63.6545 193.369 -141.85 -285.117 PRESSAVG: 43754000 -25.3884 -0.571481 -55.4648 -0.571481 28.6548 30.1589 -55.4648 30.1589 -11.6215 GPRESSAVG: 43754000 -25.0448 -0.987582 -56.2525 1.49139 29.3974 29.6188 -55.9031 29.5383 -10.4322 TIMING: 43754000 CPU: 10913.9, 0.00853364/step Wall: 10913.9, 0.00853364/step, 14.8059 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43754000 1814.7074 10388.9607 6846.2176 78.4931 -67946.8700 -609.2701 0.0000 0.0000 22046.7197 -27381.0416 311.6015 -49427.7613 -27207.3060 310.4396 -203.7984 -176.4403 310586.8479 -2.7850 -2.0265 PRESSURE: 43754500 -147.141 85.9861 113.901 85.9861 377.389 -269.199 113.901 -269.199 567.762 GPRESSURE: 43754500 -212.013 70.193 61.4982 72.5707 488.188 -258.281 97.8875 -70.15 557.093 PRESSAVG: 43754500 -13.456 36.8092 -32.124 36.8092 -21.3544 -2.48263 -32.124 -2.48263 -21.9098 GPRESSAVG: 43754500 -13.0722 35.7723 -33.0906 34.5258 -22.4055 -0.432978 -31.5232 -4.28628 -19.7208 TIMING: 43754500 CPU: 10918.1, 0.00848947/step Wall: 10918.1, 0.00848947/step, 14.7281 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43754500 1821.3290 10365.3827 6885.6108 76.7742 -67782.9452 -537.1855 0.0000 0.0000 22018.9680 -27152.0660 311.2092 -49171.0340 -26981.5053 310.0874 266.0032 277.7562 310371.3682 -18.9067 -18.3995 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 91.4026 258.935 -170.478 258.935 -297.477 -366.867 -170.478 -366.867 -88.3098 GPRESSURE: 43755000 122.862 363.449 -146.199 103.948 -282.778 -303.315 -337.39 -387.922 -49.3671 PRESSAVG: 43755000 9.87279 -33.7355 -58.9397 -33.7355 -12.5551 8.79088 -58.9397 8.79088 3.96565 GPRESSAVG: 43755000 13.0146 -34.3401 -59.6792 -34.3714 -13.5964 8.88045 -58.5856 8.61831 2.39486 TIMING: 43755000 CPU: 10922.4, 0.00853027/step Wall: 10922.4, 0.00853027/step, 14.7977 hours remaining, 3850.585938 MB of memory 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 1875.8787 10378.1491 6849.2130 71.9881 -67924.6889 -659.2992 0.0000 0.0000 22056.5486 -27352.2105 311.7404 -49408.7591 -27171.6193 310.8894 -98.1281 -69.7611 310987.5929 0.4278 0.6044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43755000 LDB: ============= START OF LOAD BALANCING ============== 10925.2 LDB: ============== END OF LOAD BALANCING =============== 10925.2 LDB: =============== DONE WITH MIGRATION ================ 10925.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10925.6 LDB: Largest compute 140 load 0.042343 is 14.0% of average load 0.301607 LDB: Average compute 0.010254 is 3.4% of average load 0.301607 LDB: TIME 10925.6 LOAD: AVG 0.301607 MAX 0.331606 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10925.6 LOAD: AVG 0.301607 MAX 0.331606 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10925.6 LOAD: AVG 0.301607 MAX 0.318096 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10925.6 LDB: =============== DONE WITH MIGRATION ================ 10925.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43755500 -76.9714 149.607 -99.7809 149.607 -20.3269 -103.938 -99.7809 -103.938 -480.112 GPRESSURE: 43755500 -80.4264 173.297 -167.495 201.132 16.8321 120.86 -57.2105 -190.983 -434.731 PRESSAVG: 43755500 77.8428 5.10028 -5.06824 5.10028 -32.7581 -43.7412 -5.06824 -43.7412 -28.3455 GPRESSAVG: 43755500 75.3296 3.90924 -3.92698 7.59083 -31.0533 -41.6104 -5.98889 -43.8693 -28.7374 TIMING: 43755500 CPU: 10926.7, 0.00852274/step Wall: 10926.7, 0.00852274/step, 14.7834 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43755500 1866.7125 10449.2118 6889.9447 89.4510 -68028.5529 -541.6547 0.0000 0.0000 21934.5452 -27340.3424 310.0160 -49274.8876 -27166.5260 310.3414 -192.4701 -166.1085 310774.4956 5.5798 5.1796 PRESSURE: 43756000 -140.318 100.723 -155.359 100.723 -914.888 -11.7267 -155.359 -11.7267 -231.489 GPRESSURE: 43756000 -196.403 -178.777 -29.6008 305.973 -881.314 11.2342 -89.8744 16.7367 -154.775 PRESSAVG: 43756000 37.691 0.753439 7.66549 0.753439 19.7794 32.5242 7.66549 32.5242 -25.3549 GPRESSAVG: 43756000 38.9629 0.698158 10.2223 1.5409 21.0535 31.4161 4.99629 33.4692 -25.182 TIMING: 43756000 CPU: 10930.9, 0.00849092/step Wall: 10930.9, 0.00849092/step, 14.727 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43756000 1821.5404 10350.8345 6807.0617 89.7856 -67739.6089 -756.9512 0.0000 0.0000 21816.7160 -27610.6218 308.3507 -49427.3378 -27432.6174 309.8173 -428.8986 -410.8305 312708.0157 10.7052 11.6115 PRESSURE: 43756500 202.243 -107.155 -113.151 -107.155 -318.5 -208.604 -113.151 -208.604 -165.044 GPRESSURE: 43756500 149.386 -139.824 -185.48 -114.426 -105.15 -97.3983 -236.104 -92.1791 -191.441 PRESSAVG: 43756500 -45.9663 -21.6505 -8.48828 -21.6505 14.2104 34.8487 -8.48828 34.8487 -9.15461 GPRESSAVG: 43756500 -47.3621 -20.2933 -9.49334 -23.8123 16.7761 36.1683 -10.9222 33.4757 -9.94729 TIMING: 43756500 CPU: 10935.2, 0.00847402/step Wall: 10935.2, 0.00847402/step, 14.6965 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43756500 1882.0277 10259.7207 6840.0144 73.9540 -68009.7007 -546.0076 0.0000 0.0000 21934.1481 -27565.8433 310.0104 -49499.9915 -27390.3006 309.3633 -93.7669 -49.0681 310818.8752 -13.6369 -13.5111 LDB: ============= START OF LOAD BALANCING ============== 10938.8 LDB: ============== END OF LOAD BALANCING =============== 10938.8 LDB: =============== DONE WITH MIGRATION ================ 10938.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10939.2 LDB: Largest compute 98 load 0.043271 is 14.4% of average load 0.301503 LDB: Average compute 0.010248 is 3.4% of average load 0.301503 LDB: TIME 10939.2 LOAD: AVG 0.301503 MAX 0.323868 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10939.2 LOAD: AVG 0.301503 MAX 0.323868 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10939.2 LOAD: AVG 0.301503 MAX 0.317352 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10939.2 LDB: =============== DONE WITH MIGRATION ================ 10939.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43757000 -170.653 -48.2494 319.334 -48.2494 29.2234 9.85299 319.334 9.85299 39.2289 GPRESSURE: 43757000 -145.852 34.4128 359.017 -166.535 110.523 33.0249 267.555 164.674 45.1158 PRESSAVG: 43757000 -53.5503 -50.6554 37.4293 -50.6554 12.7643 -12.1523 37.4293 -12.1523 20.2103 GPRESSAVG: 43757000 -52.5696 -51.1403 36.3669 -51.7581 10.328 -13.9306 40.2692 -8.75519 20.1151 TIMING: 43757000 CPU: 10939.4, 0.00846093/step Wall: 10939.4, 0.00846093/step, 14.6727 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43757000 1879.2711 10305.6999 6779.0263 73.5386 -67532.2431 -718.6937 0.0000 0.0000 21974.4814 -27238.9196 310.5805 -49213.4010 -27057.9542 311.2466 -34.0670 3.2622 311638.1804 -6.8586 -7.3755 PRESSURE: 43757500 -341.716 -326.871 -575.004 -326.871 -170.745 96.9818 -575.004 96.9818 -189.232 GPRESSURE: 43757500 -313.041 -156.664 -527.555 -298.721 -233.045 146.854 -502.043 96.5176 -134.402 PRESSAVG: 43757500 -38.3907 -10.8842 -13.5397 -10.8842 9.96406 53.8376 -13.5397 53.8376 -21.1529 GPRESSAVG: 43757500 -38.7555 -10.4544 -11.812 -12.9284 10.5157 52.4861 -13.4479 52.9783 -21.1351 TIMING: 43757500 CPU: 10943.6, 0.00845035/step Wall: 10943.6, 0.00845035/step, 14.6531 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43757500 1862.7887 10344.4739 6864.1194 83.7781 -67351.9920 -923.7184 0.0000 0.0000 22161.9183 -26958.6320 313.2296 -49120.5503 -26785.8766 311.6434 -233.8978 -226.8295 311616.0717 -16.5265 -16.4583 PRESSURE: 43758000 385.649 -168.262 287.648 -168.262 -130.455 -125.759 287.648 -125.759 -568.21 GPRESSURE: 43758000 487.864 -418.914 298.571 -196.94 -234.158 -57.5328 21.1558 -222.6 -450.064 PRESSAVG: 43758000 -69.8645 12.0954 37.0627 12.0954 61.9624 70.6489 37.0627 70.6489 -18.1605 GPRESSAVG: 43758000 -68.4424 12.5479 36.4522 12.1835 59.6969 71.2286 34.8691 69.8064 -17.1343 TIMING: 43758000 CPU: 10947.8, 0.00846921/step Wall: 10947.8, 0.00846921/step, 14.6847 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43758000 1875.6298 10374.3797 6828.1032 82.0506 -67562.5521 -741.7305 0.0000 0.0000 22134.5298 -27009.5895 312.8425 -49144.1192 -26844.3654 312.1232 -104.3387 -65.4524 310571.7564 -8.6875 -8.6266 LDB: ============= START OF LOAD BALANCING ============== 10952.4 LDB: ============== END OF LOAD BALANCING =============== 10952.4 LDB: =============== DONE WITH MIGRATION ================ 10952.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10952.7 LDB: Largest compute 98 load 0.039478 is 13.2% of average load 0.300073 LDB: Average compute 0.010240 is 3.4% of average load 0.300073 LDB: TIME 10952.7 LOAD: AVG 0.300073 MAX 0.327372 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10952.7 LOAD: AVG 0.300073 MAX 0.327372 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10952.7 LOAD: AVG 0.300073 MAX 0.316491 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10952.7 LDB: =============== DONE WITH MIGRATION ================ 10952.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43758500 106.623 -130.689 -104.309 -130.689 -720.733 -77.7303 -104.309 -77.7303 543.743 GPRESSURE: 43758500 95.4138 -277.494 16.3928 -187.828 -635.69 10.4032 -21.3799 -227.909 580.973 PRESSAVG: 43758500 32.4456 31.4984 -37.9426 31.4984 5.76294 49.406 -37.9426 49.406 -0.733448 GPRESSAVG: 43758500 31.0711 32.1991 -38.3944 31.3742 4.78068 48.3133 -38.0015 47.8137 1.4217 TIMING: 43758500 CPU: 10952.1, 0.0085233/step Wall: 10952.1, 0.0085233/step, 14.7773 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43758500 1856.0997 10352.3314 6882.9277 93.5052 -67853.9976 -689.2196 0.0000 0.0000 21967.8633 -27390.4898 310.4869 -49358.3531 -27219.6941 311.1584 -23.4556 13.5653 310547.6450 12.4917 12.4245 PRESSURE: 43759000 -212.155 86.9746 -277.076 86.9746 -44.4162 416.513 -277.076 416.513 64.5545 GPRESSURE: 43759000 -134.383 274.953 -437.02 64.4355 -71.9781 433.863 -145.535 278.965 44.3461 PRESSAVG: 43759000 -6.82259 61.6566 -38.9676 61.6566 18.5753 26.1402 -38.9676 26.1402 9.58203 GPRESSAVG: 43759000 -6.59028 62.1519 -37.8463 60.5839 18.7137 26.2451 -39.9872 25.4314 9.33827 TIMING: 43759000 CPU: 10956.4, 0.0085193/step Wall: 10956.4, 0.0085193/step, 14.7692 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43759000 1896.3795 10388.3706 6822.7593 84.9866 -67866.9312 -655.9811 0.0000 0.0000 22048.8763 -27281.5400 311.6319 -49330.4163 -27100.8802 311.0129 -64.0054 -54.0049 310425.9854 7.1116 7.1539 PRESSURE: 43759500 -35.7929 -534.38 -169.16 -534.38 -118.995 -238.897 -169.16 -238.897 420.728 GPRESSURE: 43759500 113.933 -296.304 -139.742 -424.196 -97.9042 -261.885 -32.923 -197.322 278.937 PRESSAVG: 43759500 12.1393 -16.7263 22.6823 -16.7263 37.4862 19.4268 22.6823 19.4268 2.44768 GPRESSAVG: 43759500 12.6078 -16.7411 23.0584 -17.7399 38.9601 22.112 21.9187 18.4436 2.5637 TIMING: 43759500 CPU: 10960.6, 0.00848832/step Wall: 10960.6, 0.00848832/step, 14.7143 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43759500 1919.3260 10358.3388 6823.4164 93.9352 -67826.5076 -622.9219 0.0000 0.0000 21984.7069 -27269.7062 310.7250 -49254.4131 -27091.4463 310.4282 88.6468 98.3219 309347.0339 17.3577 18.0438 LDB: ============= START OF LOAD BALANCING ============== 10966 LDB: ============== END OF LOAD BALANCING =============== 10966 LDB: =============== DONE WITH MIGRATION ================ 10966 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10966.3 LDB: Largest compute 140 load 0.042214 is 14.0% of average load 0.301237 LDB: Average compute 0.010248 is 3.4% of average load 0.301237 LDB: TIME 10966.3 LOAD: AVG 0.301237 MAX 0.325626 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10966.3 LOAD: AVG 0.301237 MAX 0.325626 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10966.3 LOAD: AVG 0.301237 MAX 0.317421 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10966.3 LDB: =============== DONE WITH MIGRATION ================ 10966.3 Info: useSync: 1 useProxySync: 0 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: 43760000 257.465 156.27 294.485 156.27 422.045 -60.6175 294.485 -60.6175 626.865 GPRESSURE: 43760000 336.448 38.5618 261.518 413.681 284.459 -157.787 243.422 -55.2836 637.181 PRESSAVG: 43760000 3.95225 -11.2119 -55.0147 -11.2119 41.5663 -70.5102 -55.0147 -70.5102 3.23566 GPRESSAVG: 43760000 4.22034 -10.3301 -56.2596 -8.36403 41.961 -70.517 -52.6789 -69.921 2.72397 TIMING: 43760000 CPU: 10964.9, 0.0085444/step Wall: 10964.9, 0.0085444/step, 14.8103 hours remaining, 3850.585938 MB of memory 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 1917.6592 10313.4830 6899.2365 80.5603 -67748.7193 -497.4106 0.0000 0.0000 21957.2478 -27077.9432 310.3369 -49035.1910 -26906.9520 311.4942 435.4582 419.3626 310471.4352 16.2514 16.3018 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43760000 PRESSURE: 43760500 -164.342 -120.628 -52.3442 -120.628 385.911 156.947 -52.3442 156.947 -93.2073 GPRESSURE: 43760500 144.761 -48.3133 -26.2419 -172.685 275.296 86.4575 -99.4876 239.441 -314.373 PRESSAVG: 43760500 -69.1539 40.4569 -14.4262 40.4569 31.6513 -81.1153 -14.4262 -81.1153 -1.41062 GPRESSAVG: 43760500 -69.3305 38.5464 -16.025 38.6803 30.7175 -80.0025 -15.8587 -79.7083 -1.34391 TIMING: 43760500 CPU: 10969.1, 0.00846767/step Wall: 10969.1, 0.00846767/step, 14.6761 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43760500 1810.0611 10374.8297 6815.4137 84.4404 -68015.2230 -562.8887 0.0000 0.0000 22111.9643 -27381.4026 312.5236 -49493.3669 -27212.0094 310.9962 42.7873 35.2281 310780.1796 -12.9710 -13.3190 PRESSURE: 43761000 -133.005 19.2276 240.151 19.2276 179.551 38.6014 240.151 38.6014 238.315 GPRESSURE: 43761000 -10.1363 -39.2438 309.838 -12.2733 199.434 17.1737 472.8 -40.1959 171.687 PRESSAVG: 43761000 36.6871 -34.8483 -6.41805 -34.8483 10.8864 64.0344 -6.41805 64.0344 38.6419 GPRESSAVG: 43761000 34.6721 -35.4284 -7.78853 -32.6349 11.2052 63.9265 -6.40183 63.4034 37.2303 TIMING: 43761000 CPU: 10973.4, 0.00850618/step Wall: 10973.4, 0.00850618/step, 14.7417 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43761000 1898.2126 10324.1737 6841.7682 70.5752 -67995.3026 -540.3826 0.0000 0.0000 21959.8435 -27441.1120 310.3736 -49400.9555 -27269.9441 310.9103 94.9536 120.3283 310474.3312 28.7385 27.7025 PRESSURE: 43761500 -22.5549 -291.134 -148.475 -291.134 -232.724 263.395 -148.475 263.395 -228.374 GPRESSURE: 43761500 -70.1672 -112.219 -23.1135 -304.821 -148.215 242.091 -131.178 78.9006 -252.397 PRESSAVG: 43761500 35.0063 -36.3179 8.44563 -36.3179 8.24411 50.119 8.44563 50.119 42.999 GPRESSAVG: 43761500 35.8122 -36.6436 7.91303 -36.9982 8.47567 49.2439 10.4502 49.0247 42.5951 TIMING: 43761500 CPU: 10977.6, 0.00848002/step Wall: 10977.6, 0.00848002/step, 14.6952 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43761500 1903.7433 10214.5775 6897.5239 87.9307 -67938.5148 -508.6593 0.0000 0.0000 22036.6850 -27306.7137 311.4596 -49343.3987 -27125.5625 310.5889 -161.2178 -156.9265 311542.1852 28.7498 28.9610 LDB: ============= START OF LOAD BALANCING ============== 10979.6 LDB: ============== END OF LOAD BALANCING =============== 10979.6 LDB: =============== DONE WITH MIGRATION ================ 10979.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10979.9 LDB: Largest compute 2939 load 0.039956 is 13.2% of average load 0.302079 LDB: Average compute 0.010256 is 3.4% of average load 0.302079 LDB: TIME 10979.9 LOAD: AVG 0.302079 MAX 0.329076 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10979.9 LOAD: AVG 0.302079 MAX 0.329076 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10979.9 LOAD: AVG 0.302079 MAX 0.31868 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10979.9 LDB: =============== DONE WITH MIGRATION ================ 10979.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43762000 -164.657 -275.302 -196.612 -275.302 -200.537 32.2825 -196.612 32.2825 75.695 GPRESSURE: 43762000 -204.292 -260.31 -23.8518 -281.232 -119.658 109.607 -187.725 -171.129 157.926 PRESSAVG: 43762000 -13.2212 -14.0515 21.6769 -14.0515 39.7439 31.6911 21.6769 31.6911 -3.31686 GPRESSAVG: 43762000 -15.0452 -14.0041 23.6541 -14.278 40.5416 29.9788 22.9337 31.0321 -2.46573 TIMING: 43762000 CPU: 10981.9, 0.00852808/step Wall: 10981.9, 0.00852808/step, 14.7773 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43762000 1850.8848 10223.5112 6871.1201 86.7396 -67955.4668 -588.0578 0.0000 0.0000 22089.0049 -27422.2639 312.1991 -49511.2688 -27234.7005 310.6211 -96.4997 -55.3412 309586.9247 7.7353 7.6769 PRESSURE: 43762500 509.22 -52.652 301.095 -52.652 51.7534 -421.14 301.095 -421.14 11.6347 GPRESSURE: 43762500 580.847 69.8132 179.901 -154.44 -44.665 -398.214 152.605 -408.233 9.16808 PRESSAVG: 43762500 57.6743 -18.5893 23.2273 -18.5893 -42.3584 -32.7823 23.2273 -32.7823 -9.74838 GPRESSAVG: 43762500 59.0551 -19.7976 18.6088 -19.3158 -43.0281 -33.1488 20.9325 -32.9212 -8.66667 TIMING: 43762500 CPU: 10986.1, 0.00852069/step Wall: 10986.1, 0.00852069/step, 14.7633 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43762500 1897.6696 10405.4269 6825.7293 85.7921 -67911.7187 -568.4407 0.0000 0.0000 21950.4753 -27315.0663 310.2412 -49265.5416 -27143.2759 309.0658 190.8693 181.7835 311197.1360 1.8558 2.4534 PRESSURE: 43763000 3.60798 -34.6763 -382.108 -34.6763 305.821 -272.988 -382.108 -272.988 147.518 GPRESSURE: 43763000 38.2017 84.1855 -415.614 -122.432 193.544 -220.058 -137.161 -254.974 241.012 PRESSAVG: 43763000 3.11659 -8.91819 -62.4883 -8.91819 -0.461771 101.397 -62.4883 101.397 12.5282 GPRESSAVG: 43763000 1.92957 -5.32501 -61.7933 -9.83188 -0.979916 102.667 -62.7913 101.747 10.9419 TIMING: 43763000 CPU: 10990.4, 0.008493/step Wall: 10990.4, 0.008493/step, 14.7141 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43763000 1886.4219 10338.1733 6871.6918 83.5996 -67961.8189 -524.8227 0.0000 0.0000 21803.8927 -27502.8623 308.1694 -49306.7550 -27330.1869 309.4175 152.3156 157.5856 309785.1765 5.0610 3.9638 LDB: ============= START OF LOAD BALANCING ============== 10993.2 LDB: ============== END OF LOAD BALANCING =============== 10993.2 LDB: =============== DONE WITH MIGRATION ================ 10993.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10993.5 LDB: Largest compute 2939 load 0.040021 is 13.3% of average load 0.300610 LDB: Average compute 0.010254 is 3.4% of average load 0.300610 LDB: TIME 10993.5 LOAD: AVG 0.30061 MAX 0.328295 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 10993.5 LOAD: AVG 0.30061 MAX 0.328295 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 10993.6 LOAD: AVG 0.30061 MAX 0.316656 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 10993.6 LDB: =============== DONE WITH MIGRATION ================ 10993.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43763500 218.797 -210.237 -16.2949 -210.237 371.957 151.756 -16.2949 151.756 164.934 GPRESSURE: 43763500 315.63 -142.891 -288.591 -249.311 238.691 23.8263 -74.8537 152.537 181.436 PRESSAVG: 43763500 23.7473 61.326 -65.8165 61.326 19.1367 38.2037 -65.8165 38.2037 -36.8257 GPRESSAVG: 43763500 24.2533 60.5102 -67.922 60.9175 19.935 36.5886 -64.0857 39.8197 -36.8132 TIMING: 43763500 CPU: 10994.6, 0.00850955/step Wall: 10994.6, 0.00850955/step, 14.7416 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43763500 1866.9412 10390.2255 6831.2204 82.8995 -67941.7135 -552.9834 0.0000 0.0000 22016.8629 -27306.5474 311.1795 -49323.4103 -27130.6684 309.7031 251.8959 245.2521 310409.0102 2.0194 2.4584 PRESSURE: 43764000 -226.897 -237.541 -550.654 -237.541 -502.756 -34.9103 -550.654 -34.9103 -430.404 GPRESSURE: 43764000 -296.933 -165.863 -511.73 -271.223 -521.122 29.8417 -547.772 -78.9617 -301.647 PRESSAVG: 43764000 8.47135 2.6384 -83.6004 2.6384 -3.52415 14.0848 -83.6004 14.0848 -8.18801 GPRESSAVG: 43764000 9.56432 4.45544 -83.6515 3.27881 -4.31025 15.1875 -85.001 13.3075 -7.59257 TIMING: 43764000 CPU: 10998.9, 0.0085009/step Wall: 10998.9, 0.0085009/step, 14.7254 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43764000 1878.4233 10403.1644 6786.6772 98.7136 -67645.0525 -850.4086 0.0000 0.0000 21999.0972 -27329.3856 310.9284 -49328.4828 -27144.6811 310.9303 -386.6855 -373.2337 310438.5186 -1.0803 -0.7795 PRESSURE: 43764500 102.314 142.939 182.833 142.939 413.183 71.529 182.833 71.529 -343.579 GPRESSURE: 43764500 199.069 14.1814 153.264 112.367 421.312 -13.7888 188.961 11.7173 -460.001 PRESSAVG: 43764500 12.1176 29.7903 -26.5221 29.7903 22.197 -6.78525 -26.5221 -6.78525 12.756 GPRESSAVG: 43764500 13.9053 28.7199 -25.3043 30.0155 20.8647 -7.84937 -28.1217 -3.30293 12.5769 TIMING: 43764500 CPU: 11003.1, 0.00852448/step Wall: 11003.1, 0.00852448/step, 14.7651 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43764500 1881.9369 10195.0240 6832.3869 90.9760 -67674.3333 -644.4837 0.0000 0.0000 22032.4915 -27286.0017 311.4004 -49318.4931 -27114.6670 310.1189 57.3063 53.4602 311340.3230 15.6902 15.7823 LDB: ============= START OF LOAD BALANCING ============== 11006.8 LDB: ============== END OF LOAD BALANCING =============== 11006.8 LDB: =============== DONE WITH MIGRATION ================ 11006.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11007.2 LDB: Largest compute 140 load 0.044023 is 14.6% of average load 0.301322 LDB: Average compute 0.010244 is 3.4% of average load 0.301322 LDB: TIME 11007.2 LOAD: AVG 0.301322 MAX 0.328152 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11007.2 LOAD: AVG 0.301322 MAX 0.328152 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11007.2 LOAD: AVG 0.301322 MAX 0.317874 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11007.2 LDB: =============== DONE WITH MIGRATION ================ 11007.2 Info: useSync: 1 useProxySync: 0 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 -116.322 -158.497 -266.214 -158.497 -329.416 -700.31 -266.214 -700.31 -278.51 GPRESSURE: 43765000 -84.2121 -328.33 -195.734 -235.608 -281.466 -536.5 -281.41 -624.417 -243.228 PRESSAVG: 43765000 -9.22908 19.8313 14.1298 19.8313 27.6901 19.3878 14.1298 19.3878 -21.2288 GPRESSAVG: 43765000 -7.09208 18.5487 11.3123 18.9961 30.1087 19.6658 15.9148 18.1956 -20.94 TIMING: 43765000 CPU: 11007.5, 0.00872233/step Wall: 11007.5, 0.00872233/step, 15.1066 hours remaining, 3850.585938 MB of memory 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 1811.3421 10365.0883 6794.0960 85.0068 -67460.6891 -783.7937 0.0000 0.0000 22123.4042 -27065.5454 312.6853 -49188.9496 -26894.8266 310.9344 -241.4157 -202.9688 311568.1984 -0.9226 0.6922 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43765000 PRESSURE: 43765500 -510.579 189.127 293.407 189.127 -298.549 142.956 293.407 142.956 103.039 GPRESSURE: 43765500 -456.419 212.196 166.855 184.673 -188.721 118.151 449.187 155.012 -37.7966 PRESSAVG: 43765500 65.6145 35.6685 -64.907 35.6685 -39.1229 -44.1951 -64.907 -44.1951 12.1396 GPRESSAVG: 43765500 65.3545 36.7634 -64.295 36.0676 -40.52 -44.0613 -66.4017 -42.2081 11.4881 TIMING: 43765500 CPU: 11011.8, 0.0085954/step Wall: 11011.8, 0.0085954/step, 14.8856 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43765500 1840.5456 10297.1658 6855.7038 89.0292 -67727.4904 -558.5403 0.0000 0.0000 21857.5835 -27346.0028 308.9283 -49203.5864 -27180.5318 309.7432 -235.3629 -227.6453 312895.1104 12.8771 12.1075 PRESSURE: 43766000 157.641 75.6465 13.4827 75.6465 130.964 -7.00332 13.4827 -7.00332 -447.241 GPRESSURE: 43766000 30.3135 199.639 -78.1091 141.492 177.083 -68.6264 27.8416 -9.46815 -351.237 PRESSAVG: 43766000 -13.0113 4.89747 -51.78 4.89747 54.0631 -4.08443 -51.78 -4.08443 38.6074 GPRESSAVG: 43766000 -12.7951 5.5527 -51.773 4.58386 53.4048 -3.9479 -51.8619 -5.74894 39.5717 TIMING: 43766000 CPU: 11016.1, 0.00853644/step Wall: 11016.1, 0.00853644/step, 14.7823 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43766000 1896.1454 10277.3236 6835.0218 86.6849 -67592.0835 -651.9301 0.0000 0.0000 22076.6172 -27072.2206 312.0240 -49148.8378 -26898.1915 310.6570 -52.8789 -47.9466 312616.6154 26.5531 26.7271 LDB: ============= START OF LOAD BALANCING ============== 11020.6 LDB: ============== END OF LOAD BALANCING =============== 11020.6 LDB: =============== DONE WITH MIGRATION ================ 11020.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11020.9 LDB: Largest compute 89 load 0.042418 is 14.2% of average load 0.299682 LDB: Average compute 0.010200 is 3.4% of average load 0.299682 LDB: TIME 11020.9 LOAD: AVG 0.299682 MAX 0.322322 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11020.9 LOAD: AVG 0.299682 MAX 0.322322 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11020.9 LOAD: AVG 0.299682 MAX 0.316143 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11021 LDB: =============== DONE WITH MIGRATION ================ 11021 Info: useSync: 1 useProxySync: 0 PRESSURE: 43766500 -76.044 148.883 -100.431 148.883 -71.3178 -478.032 -100.431 -478.032 -310.028 GPRESSURE: 43766500 1.1363 319.764 28.3037 -130.809 -151.441 -464.012 -145.285 -281.218 -236.286 PRESSAVG: 43766500 -54.7299 -36.3217 3.71387 -36.3217 44.0267 -30.2468 3.71387 -30.2468 -38.0657 GPRESSAVG: 43766500 -53.3618 -35.7306 3.54856 -36.5597 43.8309 -28.2147 4.22189 -29.1543 -38.1387 TIMING: 43766500 CPU: 11020.3, 0.00851498/step Wall: 11020.3, 0.00851498/step, 14.7439 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43766500 1915.4433 10523.6589 6840.4409 101.7596 -67737.8306 -515.2588 0.0000 0.0000 22016.4486 -26855.3381 311.1736 -48871.7868 -26688.6430 312.5662 -152.4633 -128.8636 312106.1437 -16.2563 -15.8899 PRESSURE: 43767000 -493.627 -95.8379 -307.081 -95.8379 -354.216 19.5149 -307.081 19.5149 -674.267 GPRESSURE: 43767000 -629.008 -252.402 -269.732 -85.2968 -192.083 -44.0004 -131.821 62.8082 -644.533 PRESSAVG: 43767000 33.6714 -59.5548 6.41163 -59.5548 -81.1912 1.38225 6.41163 1.38225 19.2094 GPRESSAVG: 43767000 33.9646 -61.3912 6.35743 -57.0986 -79.0226 -0.15632 7.88275 2.44931 19.2429 TIMING: 43767000 CPU: 11024.6, 0.00849856/step Wall: 11024.6, 0.00849856/step, 14.7143 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43767000 1943.1836 10203.5478 6812.9387 76.6828 -67611.1610 -706.4352 0.0000 0.0000 22237.8159 -27043.4275 314.3024 -49281.2434 -26854.0903 311.7380 -507.3702 -488.5412 310897.9001 -9.4368 -8.6050 PRESSURE: 43767500 314.772 91.5187 2.67428 91.5187 -78.2837 217.737 2.67428 217.737 45.7313 GPRESSURE: 43767500 95.5165 171.14 109.73 -35.83 32.2124 228.805 121.705 127.76 219.837 PRESSAVG: 43767500 -3.67805 4.39688 -46.2567 4.39688 12.4774 17.1633 -46.2567 17.1633 16.3491 GPRESSAVG: 43767500 -3.77782 2.39015 -45.3991 3.40569 9.39483 18.1866 -45.6494 15.4348 15.3824 TIMING: 43767500 CPU: 11028.8, 0.00847431/step Wall: 11028.8, 0.00847431/step, 14.6711 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43767500 1874.1102 10416.0642 6766.8518 78.3549 -67498.9095 -711.1392 0.0000 0.0000 21948.0457 -27126.6220 310.2068 -49074.6677 -26951.7390 311.7493 94.0732 115.8554 311336.1181 8.3828 6.9998 LDB: ============= START OF LOAD BALANCING ============== 11034.2 LDB: ============== END OF LOAD BALANCING =============== 11034.2 LDB: =============== DONE WITH MIGRATION ================ 11034.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11034.6 LDB: Largest compute 3055 load 0.041008 is 13.6% of average load 0.302532 LDB: Average compute 0.010254 is 3.4% of average load 0.302532 LDB: TIME 11034.6 LOAD: AVG 0.302532 MAX 0.335832 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11034.6 LOAD: AVG 0.302532 MAX 0.335832 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11034.6 LOAD: AVG 0.302532 MAX 0.318701 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11034.6 LDB: =============== DONE WITH MIGRATION ================ 11034.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43768000 513.372 233.446 -166.515 233.446 32.1713 -38.9139 -166.515 -38.9139 645.015 GPRESSURE: 43768000 509.76 170.768 -244.225 224.352 44.5085 35.5443 -254.606 2.39103 660.846 PRESSAVG: 43768000 -39.7671 59.8917 -78.1947 59.8917 -13.5266 7.63497 -78.1947 7.63497 6.63903 GPRESSAVG: 43768000 -38.3835 62.0038 -78.7501 60.8021 -13.6762 7.59231 -76.8268 6.36333 5.70727 TIMING: 43768000 CPU: 11033.1, 0.00858296/step Wall: 11033.1, 0.00858296/step, 14.8581 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43768000 1782.5869 10375.9623 6760.5350 82.3950 -67843.7907 -417.3321 0.0000 0.0000 21870.7109 -27388.9328 309.1138 -49259.6437 -27219.7344 311.0899 396.8527 405.0382 309380.8831 -15.5516 -15.4508 PRESSURE: 43768500 143.952 56.8367 12.2709 56.8367 254.522 -205.005 12.2709 -205.005 -289.416 GPRESSURE: 43768500 192.72 63.1747 102.286 13.7775 113.079 -279.68 -3.34776 -137.955 -186.07 PRESSAVG: 43768500 30.077 22.3711 -38.3542 22.3711 -31.5735 -16.5143 -38.3542 -16.5143 -9.49252 GPRESSAVG: 43768500 30.7294 23.5786 -37.9249 18.6035 -31.2923 -15.6433 -39.1489 -14.2572 -10.209 TIMING: 43768500 CPU: 11037.4, 0.00848815/step Wall: 11037.4, 0.00848815/step, 14.6928 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43768500 1899.0361 10370.8297 6798.0813 83.4913 -67779.2631 -608.9832 0.0000 0.0000 21873.2197 -27363.5882 309.1493 -49236.8079 -27189.2216 310.5078 36.3526 39.9096 311176.8400 -3.6630 -3.5907 PRESSURE: 43769000 -485.422 -130.099 -152.615 -130.099 -131.628 254.371 -152.615 254.371 -306.3 GPRESSURE: 43769000 -515.599 234.453 -20.5209 -289.681 -85.8537 286.731 -309.569 169.206 -276.631 PRESSAVG: 43769000 29.3581 -31.8291 -19.3928 -31.8291 11.8267 -54.6627 -19.3928 -54.6627 7.93663 GPRESSAVG: 43769000 30.5013 -32.5951 -18.2948 -30.8265 11.3863 -54.0142 -18.9465 -54.329 8.42697 TIMING: 43769000 CPU: 11041.6, 0.00850741/step Wall: 11041.6, 0.00850741/step, 14.7249 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43769000 1893.3035 10388.0276 6808.1445 75.8438 -67788.8134 -613.1753 0.0000 0.0000 21748.3282 -27488.3412 307.3841 -49236.6694 -27314.4204 311.0029 -307.7829 -292.6945 310815.2024 16.3738 16.7715 PRESSURE: 43769500 -490.633 84.5681 293.066 84.5681 -500.703 -27.3871 293.066 -27.3871 293.451 GPRESSURE: 43769500 -467 176.742 205.052 -82.712 -563.701 -127.243 34.8172 -134.856 391.694 PRESSAVG: 43769500 -79.4375 -9.51442 -7.73332 -9.51442 41.9229 -25.4323 -7.73332 -25.4323 31.1856 GPRESSAVG: 43769500 -77.8449 -8.46193 -7.89636 -10.8922 40.7871 -23.7382 -6.79915 -27.481 31.0072 TIMING: 43769500 CPU: 11045.9, 0.00849413/step Wall: 11045.9, 0.00849413/step, 14.7007 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43769500 1913.8247 10412.2613 6824.7887 95.7202 -67725.3464 -731.3799 0.0000 0.0000 21697.3544 -27512.7770 306.6636 -49210.1313 -27345.8021 309.4715 -232.6281 -213.0024 310729.2801 -2.1097 -2.0169 LDB: ============= START OF LOAD BALANCING ============== 11047.8 LDB: ============== END OF LOAD BALANCING =============== 11047.8 LDB: =============== DONE WITH MIGRATION ================ 11047.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11048.2 LDB: Largest compute 89 load 0.046606 is 15.5% of average load 0.301518 LDB: Average compute 0.010275 is 3.4% of average load 0.301518 LDB: TIME 11048.2 LOAD: AVG 0.301518 MAX 0.330135 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11048.2 LOAD: AVG 0.301518 MAX 0.330135 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11048.2 LOAD: AVG 0.301518 MAX 0.318018 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11048.2 LDB: =============== DONE WITH MIGRATION ================ 11048.2 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 43770000 -223.545 14.4571 139.259 14.4571 483.817 116.342 139.259 116.342 -123.496 GPRESSURE: 43770000 -170.584 69.9255 314.49 -8.26826 408.869 86.476 128.819 38.261 -115.397 PRESSAVG: 43770000 6.76573 1.54708 15.4271 1.54708 9.49146 21.0193 15.4271 21.0193 -0.518675 GPRESSAVG: 43770000 7.62625 0.725469 14.6375 3.83898 10.1934 21.6041 14.7452 19.9378 -1.29217 TIMING: 43770000 CPU: 11050.1, 0.00854326/step Wall: 11050.1, 0.00854326/step, 14.7846 hours remaining, 3850.585938 MB of memory 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 1861.8090 10280.5431 6813.4461 75.4590 -67732.2109 -654.1526 0.0000 0.0000 21822.0459 -27533.0603 308.4260 -49355.1062 -27358.9941 309.4671 45.5921 40.9627 312203.6849 5.2462 5.5092 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43770000 PRESSURE: 43770500 -209.068 237.347 0.788667 237.347 -876.559 -66.9998 0.788667 -66.9998 -171.571 GPRESSURE: 43770500 -238.552 126.491 -29.2626 201.305 -838.703 -9.02774 -41.3128 -58.1645 -74.3017 PRESSAVG: 43770500 8.85329 -4.95725 1.21634 -4.95725 -43.8271 17.5231 1.21634 17.5231 -22.5729 GPRESSAVG: 43770500 7.31763 -6.2329 2.30922 -4.55311 -44.8787 17.0559 3.30171 16.9474 -23.1046 TIMING: 43770500 CPU: 11054.4, 0.00847254/step Wall: 11054.4, 0.00847254/step, 14.661 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43770500 1910.2946 10400.5105 6807.6757 80.6345 -67672.8709 -701.9838 0.0000 0.0000 21912.2228 -27263.5166 309.7005 -49175.7394 -27095.4482 309.9801 -419.0661 -383.8522 312058.8763 -19.1822 -20.2219 PRESSURE: 43771000 -327.567 30.2228 -347.584 30.2228 -144.622 282.514 -347.584 282.514 302.88 GPRESSURE: 43771000 -372.144 67.0227 -281.784 198.804 -99.0162 286.817 -207.412 314.444 404.729 PRESSAVG: 43771000 -22.4643 17.6255 -1.61452 17.6255 36.688 56.6995 -1.61452 56.6995 -1.68169 GPRESSAVG: 43771000 -22.4366 18.4613 -2.18463 19.4308 35.8468 56.6186 -0.863901 55.3339 -2.63332 TIMING: 43771000 CPU: 11058.6, 0.00850749/step Wall: 11058.6, 0.00850749/step, 14.7203 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43771000 1913.5826 10292.4510 6791.6188 80.5126 -67885.9171 -556.1788 0.0000 0.0000 21905.2773 -27458.6536 309.6024 -49363.9309 -27283.7516 309.8619 -56.4363 -22.1438 310612.6815 4.1806 3.5923 LDB: ============= START OF LOAD BALANCING ============== 11061.4 LDB: ============== END OF LOAD BALANCING =============== 11061.4 LDB: =============== DONE WITH MIGRATION ================ 11061.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11061.8 LDB: Largest compute 89 load 0.042998 is 14.4% of average load 0.299358 LDB: Average compute 0.010225 is 3.4% of average load 0.299358 LDB: TIME 11061.8 LOAD: AVG 0.299358 MAX 0.326571 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11061.8 LOAD: AVG 0.299358 MAX 0.326571 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11061.8 LOAD: AVG 0.299358 MAX 0.315781 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11061.8 LDB: =============== DONE WITH MIGRATION ================ 11061.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43771500 63.9873 -634.32 -228.652 -634.32 -629.976 22.7443 -228.652 22.7443 -485.952 GPRESSURE: 43771500 -202.871 -603.287 -193.023 -775.207 -647.579 57.3703 -109.116 -149.295 -235.331 PRESSAVG: 43771500 -9.84457 7.04497 12.2169 7.04497 35.4989 -23.6561 12.2169 -23.6561 -2.15646 GPRESSAVG: 43771500 -10.031 8.13819 10.5517 7.70299 33.7085 -24.2946 12.626 -21.651 -3.47239 TIMING: 43771500 CPU: 11062.9, 0.00848628/step Wall: 11062.9, 0.00848629/step, 14.6825 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43771500 1903.4584 10407.6355 6796.4007 78.0919 -67516.4699 -774.4510 0.0000 0.0000 21877.3355 -27227.9989 309.2074 -49105.3344 -27057.1212 309.9851 -350.6468 -361.9269 311806.1241 7.8326 6.7350 PRESSURE: 43772000 92.8358 337.379 -101.556 337.379 800.182 -45.0657 -101.556 -45.0657 -135.681 GPRESSURE: 43772000 127.483 315.005 18.3872 181.632 819.046 -235.68 -119.016 -40.7855 -149.989 PRESSAVG: 43772000 -49.4597 31.385 25.9218 31.385 52.3869 -72.2942 25.9218 -72.2942 -11.3394 GPRESSAVG: 43772000 -47.8423 28.6058 28.636 33.7548 51.9298 -71.9915 26.7087 -73.3949 -10.8734 TIMING: 43772000 CPU: 11067.1, 0.00845277/step Wall: 11067.1, 0.00845277/step, 14.6233 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43772000 1830.4427 10359.0891 6790.5088 77.7217 -68037.8176 -556.1238 0.0000 0.0000 22150.8110 -27385.3681 313.0726 -49536.1791 -27211.9815 309.4705 252.4457 265.5134 311476.8649 -2.8041 -2.2620 PRESSURE: 43772500 -759.831 404.595 239.888 404.595 496.668 -66.135 239.888 -66.135 -259.643 GPRESSURE: 43772500 -648.88 240.42 308.693 490.983 518.175 -126.573 201.389 -108.653 -271.571 PRESSAVG: 43772500 -20.9211 44.8914 21.1199 44.8914 8.57873 -51.6203 21.1199 -51.6203 -36.4444 GPRESSAVG: 43772500 -20.9375 44.7297 21.1038 45.3614 6.99857 -50.6903 20.3455 -53.4121 -37.6003 TIMING: 43772500 CPU: 11071.3, 0.00850598/step Wall: 11071.3, 0.00850598/step, 14.7142 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43772500 1897.5219 10320.5204 6778.5840 86.8960 -67627.3159 -561.1605 0.0000 0.0000 21980.1017 -27124.8523 310.6599 -49104.9540 -26945.3873 309.7209 -174.2686 -134.0920 313173.4888 -16.2622 -17.1798 LDB: ============= START OF LOAD BALANCING ============== 11075 LDB: ============== END OF LOAD BALANCING =============== 11075 LDB: =============== DONE WITH MIGRATION ================ 11075 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11075.4 LDB: Largest compute 89 load 0.043869 is 14.7% of average load 0.299000 LDB: Average compute 0.010199 is 3.4% of average load 0.299000 LDB: TIME 11075.4 LOAD: AVG 0.299 MAX 0.328207 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11075.4 LOAD: AVG 0.299 MAX 0.328207 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11075.4 LOAD: AVG 0.299 MAX 0.314756 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11075.4 LDB: =============== DONE WITH MIGRATION ================ 11075.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43773000 153.881 -385.48 -369.183 -385.48 250.989 59.0154 -369.183 59.0154 -259.616 GPRESSURE: 43773000 52.7563 -367.278 -378.782 -312.363 243.879 -65.6332 3.0777 147.663 -110.085 PRESSAVG: 43773000 -9.59381 26.345 -0.827049 26.345 31.8632 10.5987 -0.827049 10.5987 -36.6705 GPRESSAVG: 43773000 -9.24701 26.7687 -0.286853 26.1872 32.3529 10.1559 -1.22388 12.496 -36.8599 TIMING: 43773000 CPU: 11075.6, 0.00850218/step Wall: 11075.6, 0.00850218/step, 14.7064 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43773000 1898.4978 10237.3682 6779.6156 82.0256 -67803.5318 -352.1670 0.0000 0.0000 21760.4067 -27397.7850 307.5548 -49158.1916 -27224.8037 310.0352 48.4182 62.1837 312177.4111 -4.8004 -4.5846 PRESSURE: 43773500 191.275 4.77631 356.39 4.77631 -344.115 -177.773 356.39 -177.773 -72.7918 GPRESSURE: 43773500 228.231 -18.0357 366.776 -56.3535 -392.458 -27.8259 324.978 -95.1226 -1.13512 PRESSAVG: 43773500 -59.3595 45.245 -74.5618 45.245 57.5825 7.71317 -74.5618 7.71317 -10.9722 GPRESSAVG: 43773500 -59.8061 43.474 -73.0527 45.6279 57.5476 7.53484 -75.8757 6.73733 -9.35972 TIMING: 43773500 CPU: 11079.8, 0.0085063/step Wall: 11079.8, 0.0085063/step, 14.7124 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43773500 1876.1705 10387.3954 6789.5477 82.5554 -67466.1790 -761.6829 0.0000 0.0000 21719.0681 -27373.1248 306.9705 -49092.1929 -27204.7766 309.4245 -75.2105 -55.1210 312227.3478 -4.2497 -3.8727 PRESSURE: 43774000 172.254 -200.061 -260.086 -200.061 -42.7814 -151.799 -260.086 -151.799 431.531 GPRESSURE: 43774000 237.782 -113.531 -290.013 -48.8655 -114.949 -142.904 -206.24 -291.842 375.243 PRESSAVG: 43774000 42.1004 -18.6823 -31.8981 -18.6823 -22.5825 -16.9625 -31.8981 -16.9625 -14.4565 GPRESSAVG: 43774000 42.2327 -18.4615 -31.3892 -20.7666 -23.9561 -14.9058 -31.287 -17.2939 -15.2819 TIMING: 43774000 CPU: 11084.1, 0.00848099/step Wall: 11084.1, 0.00848099/step, 14.6674 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43774000 1845.8835 10283.1546 6832.3277 82.3346 -67983.2222 -409.5015 0.0000 0.0000 21909.2437 -27439.7797 309.6584 -49349.0234 -27266.4627 309.0312 187.0012 166.0257 311148.1921 1.6871 0.9982 LDB: ============= START OF LOAD BALANCING ============== 11088.6 LDB: ============== END OF LOAD BALANCING =============== 11088.6 LDB: =============== DONE WITH MIGRATION ================ 11088.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11088.9 LDB: Largest compute 2882 load 0.040188 is 13.3% of average load 0.301440 LDB: Average compute 0.010245 is 3.4% of average load 0.301440 LDB: TIME 11088.9 LOAD: AVG 0.30144 MAX 0.3222 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11088.9 LOAD: AVG 0.30144 MAX 0.3222 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11088.9 LOAD: AVG 0.30144 MAX 0.317665 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11088.9 LDB: =============== DONE WITH MIGRATION ================ 11088.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43774500 -621.4 271.27 78.6857 271.27 -553.243 -278.769 78.6857 -278.769 128.742 GPRESSURE: 43774500 -663.796 276.91 31.7587 368.417 -511.261 -295.869 129.539 37.5706 110.885 PRESSAVG: 43774500 30.0062 -9.44378 53.5147 -9.44378 -19.3855 1.42849 53.5147 1.42849 -22.3645 GPRESSAVG: 43774500 29.9564 -7.71441 53.6676 -11.6845 -19.2613 1.27635 53.1028 2.30861 -21.164 TIMING: 43774500 CPU: 11088.3, 0.00849348/step Wall: 11088.3, 0.00849348/step, 14.6878 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43774500 1896.8234 10253.7314 6785.7428 93.4493 -67856.7153 -594.6070 0.0000 0.0000 21849.9859 -27571.5896 308.8209 -49421.5754 -27405.4019 309.1886 -348.6335 -354.7240 311029.7923 -3.9146 -3.4896 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: 43775000 -439.328 -264.301 -51.9615 -264.301 -49.6076 46.5643 -51.9615 46.5643 -461.925 GPRESSURE: 43775000 -373.026 -370.482 -12.7479 -102.628 -153.086 145.22 -172.213 75.0754 -393.733 PRESSAVG: 43775000 3.87866 23.593 -20.7093 23.593 -2.25848 -31.0388 -20.7093 -31.0388 30.9125 GPRESSAVG: 43775000 3.87896 24.1323 -21.9988 23.5894 -4.04539 -32.1393 -21.145 -30.712 30.3082 TIMING: 43775000 CPU: 11092.6, 0.00857415/step Wall: 11092.6, 0.00857415/step, 14.8261 hours remaining, 3850.585938 MB of memory 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 1900.9139 10220.1381 6795.5925 76.8477 -67596.4835 -554.3980 0.0000 0.0000 21925.9637 -27231.4257 309.8947 -49157.3894 -27047.3403 309.4386 -316.9534 -306.6148 312210.6227 10.8442 10.0473 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43775000 PRESSURE: 43775500 -406.939 148.004 -154.748 148.004 -173.793 -22.5726 -154.748 -22.5726 -211.035 GPRESSURE: 43775500 -244.482 -112.009 -161.695 -130.874 -252.787 -131.284 -67.0793 -112.615 -275.011 PRESSAVG: 43775500 6.47818 -27.8248 -41.2073 -27.8248 1.56406 -72.2168 -41.2073 -72.2168 -30.184 GPRESSAVG: 43775500 7.61316 -29.147 -40.8427 -29.1033 2.24443 -74.0411 -41.1725 -70.2715 -32.8798 TIMING: 43775500 CPU: 11096.8, 0.00841162/step Wall: 11096.8, 0.00841162/step, 14.5439 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43775500 1855.6157 10278.3775 6780.9172 80.7962 -68022.6665 -406.2884 0.0000 0.0000 21871.9417 -27561.3066 309.1312 -49433.2483 -27397.2448 309.7380 -263.9225 -257.4269 312070.4461 -7.3806 -7.6741 LDB: ============= START OF LOAD BALANCING ============== 11102.2 LDB: ============== END OF LOAD BALANCING =============== 11102.2 LDB: =============== DONE WITH MIGRATION ================ 11102.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11102.5 LDB: Largest compute 87 load 0.040754 is 13.6% of average load 0.298594 LDB: Average compute 0.010197 is 3.4% of average load 0.298594 LDB: TIME 11102.5 LOAD: AVG 0.298594 MAX 0.320992 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11102.5 LOAD: AVG 0.298594 MAX 0.320992 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11102.5 LOAD: AVG 0.298594 MAX 0.314813 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11102.5 LDB: =============== DONE WITH MIGRATION ================ 11102.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43776000 -563.344 -430.294 330.243 -430.294 -197.465 -122.237 330.243 -122.237 -361.746 GPRESSURE: 43776000 -498.308 -510.842 341.601 -347.731 -335.038 17.1329 380.974 -186.977 -268.591 PRESSAVG: 43776000 3.13996 -25.3091 -28.0031 -25.3091 5.39396 17.8027 -28.0031 17.8027 -24.4836 GPRESSAVG: 43776000 4.21153 -26.0108 -27.8561 -25.7925 4.25901 19.0247 -28.4843 16.2947 -21.3331 TIMING: 43776000 CPU: 11101, 0.00843341/step Wall: 11101, 0.00843341/step, 14.5804 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43776000 1951.8362 10304.5278 6808.7479 81.5815 -67844.5579 -591.4354 0.0000 0.0000 21736.8997 -27552.4001 307.2226 -49289.2998 -27389.6307 308.4602 -374.1852 -367.3125 312209.5441 -5.3165 -4.2875 PRESSURE: 43776500 -188.766 -93.8964 307.788 -93.8964 -43.5075 -179.596 307.788 -179.596 313.977 GPRESSURE: 43776500 -218.81 -233.736 241.101 -156.046 -3.31722 -321.265 68.0548 -148.962 350.398 PRESSAVG: 43776500 31.1288 -40.1121 21.5571 -40.1121 -9.8785 -30.3879 21.5571 -30.3879 -21.5639 GPRESSAVG: 43776500 30.1084 -39.1876 20.6179 -39.1369 -9.98037 -29.198 22.5769 -30.9008 -23.5178 TIMING: 43776500 CPU: 11105.2, 0.00839394/step Wall: 11105.2, 0.00839394/step, 14.511 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43776500 1818.4330 10400.5313 6814.7490 86.4378 -67838.5252 -479.2346 0.0000 0.0000 21931.4612 -27266.1474 309.9724 -49197.6086 -27094.7717 309.8513 27.2348 42.7570 312021.9289 -0.1045 -1.1299 PRESSURE: 43777000 -253.299 -118.427 74.2454 -118.427 -9.68691 371.983 74.2454 371.983 231.562 GPRESSURE: 43777000 -163.522 -110.501 102.306 -48.9527 -97.4858 321.851 56.7985 364.517 282.083 PRESSAVG: 43777000 -2.50701 -77.9654 6.15432 -77.9654 -14.6492 9.31716 6.15432 9.31716 7.35017 GPRESSAVG: 43777000 -2.43225 -78.8004 8.84689 -77.2579 -14.5106 11.1636 6.99716 12.7941 8.5213 TIMING: 43777000 CPU: 11109.5, 0.00848214/step Wall: 11109.5, 0.00848214/step, 14.6623 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43777000 1828.4717 10255.9489 6793.4787 88.1799 -67646.8117 -684.6089 0.0000 0.0000 22038.5305 -27326.8109 311.4857 -49365.3414 -27151.1781 310.4510 -10.4746 7.0251 311173.5726 -3.2687 -2.8072 PRESSURE: 43777500 29.7069 368.529 38.2951 368.529 179.029 -46.3602 38.2951 -46.3602 -171.646 GPRESSURE: 43777500 19.1143 411.102 -53.7428 305.378 103.785 51.4479 -58.5442 -192.979 -83.5148 PRESSAVG: 43777500 65.112 -38.8229 4.27002 -38.8229 -63.1848 -36.8655 4.27002 -36.8655 14.0358 GPRESSAVG: 43777500 63.3309 -37.102 2.62093 -39.683 -60.893 -38.0208 6.02094 -38.867 12.703 TIMING: 43777500 CPU: 11113.7, 0.00845909/step Wall: 11113.7, 0.00845908/step, 14.6213 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43777500 1863.5606 10248.2502 6814.8132 77.5389 -67650.5006 -693.4368 0.0000 0.0000 21958.9720 -27380.8025 310.3613 -49339.7745 -27222.7420 309.4053 12.3634 13.1283 311674.5384 5.3210 5.0470 LDB: ============= START OF LOAD BALANCING ============== 11115.7 LDB: ============== END OF LOAD BALANCING =============== 11115.7 LDB: =============== DONE WITH MIGRATION ================ 11115.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11116 LDB: Largest compute 3238 load 0.039353 is 13.1% of average load 0.299474 LDB: Average compute 0.010241 is 3.4% of average load 0.299474 LDB: TIME 11116 LOAD: AVG 0.299474 MAX 0.324886 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11116 LOAD: AVG 0.299474 MAX 0.324886 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11116 LOAD: AVG 0.299474 MAX 0.315692 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11116 LDB: =============== DONE WITH MIGRATION ================ 11116 Info: useSync: 1 useProxySync: 0 PRESSURE: 43778000 -114.775 51.3107 295.799 51.3107 -296.57 75.5782 295.799 75.5782 -614.521 GPRESSURE: 43778000 -107.774 -80.8566 336.326 36.9022 -360.051 98.4426 44.254 -107.5 -548.501 PRESSAVG: 43778000 -36.611 5.19556 25.5125 5.19556 -62.2437 -0.845962 25.5125 -0.845962 29.1394 GPRESSAVG: 43778000 -35.3597 1.33124 26.9188 7.32233 -60.7915 1.17252 24.2043 -0.461294 28.6511 TIMING: 43778000 CPU: 11118, 0.00852643/step Wall: 11118, 0.00852644/step, 14.7365 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43778000 1879.2784 10334.4693 6805.4994 69.3793 -67511.7737 -834.6581 0.0000 0.0000 21955.7901 -27302.0153 310.3163 -49257.8054 -27129.4503 310.1265 -341.9554 -338.7750 310680.6328 -23.2384 -22.5000 PRESSURE: 43778500 324.661 -318.932 -179.191 -318.932 276.924 -367.541 -179.191 -367.541 -539.236 GPRESSURE: 43778500 257.463 -269.256 -341.657 -66.265 436.554 -299.931 -5.12399 -400.962 -594.526 PRESSAVG: 43778500 1.49675 -36.9426 15.245 -36.9426 49.5075 -21.4743 15.245 -21.4743 19.0491 GPRESSAVG: 43778500 -0.0596369 -35.5399 13.9608 -36.3404 49.4535 -18.8656 15.8497 -20.4486 19.6358 TIMING: 43778500 CPU: 11122.2, 0.00851622/step Wall: 11122.2, 0.00851622/step, 14.7177 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43778500 1885.3203 10274.9744 6832.5172 81.3603 -67675.3819 -507.1202 0.0000 0.0000 21909.7429 -27198.5870 309.6655 -49108.3299 -27023.6035 310.6847 20.7832 33.1639 310761.8824 23.3511 23.0099 PRESSURE: 43779000 561.19 -70.7546 -354.992 -70.7546 -142.743 -231.477 -354.992 -231.477 -90.2673 GPRESSURE: 43779000 526.072 -16.6187 -382.942 89.5514 -57.5094 -347.362 -380.666 -108.477 -111.932 PRESSAVG: 43779000 -37.8123 -20.9848 -77.2024 -20.9848 35.0463 -12.9983 -77.2024 -12.9983 -2.23221 GPRESSAVG: 43779000 -38.5701 -22.5799 -77.4542 -20.6512 35.2328 -14.8689 -79.6982 -13.0017 -4.56727 TIMING: 43779000 CPU: 11126.5, 0.00851655/step Wall: 11126.5, 0.00851655/step, 14.7171 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43779000 1842.3370 10442.1255 6807.4478 96.5125 -67982.1604 -489.5047 0.0000 0.0000 22130.0703 -27153.1719 312.7795 -49283.2422 -26987.3096 310.3671 109.3933 118.8768 311528.9809 -1.6661 -2.6349 LDB: ============= START OF LOAD BALANCING ============== 11129.3 LDB: ============== END OF LOAD BALANCING =============== 11129.3 LDB: =============== DONE WITH MIGRATION ================ 11129.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11129.7 LDB: Largest compute 2942 load 0.040801 is 13.6% of average load 0.300394 LDB: Average compute 0.010200 is 3.4% of average load 0.300394 LDB: TIME 11129.7 LOAD: AVG 0.300394 MAX 0.33172 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11129.7 LOAD: AVG 0.300394 MAX 0.33172 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11129.7 LOAD: AVG 0.300394 MAX 0.31674 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11129.7 LDB: =============== DONE WITH MIGRATION ================ 11129.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43779500 -319.42 -61.8145 -369.882 -61.8145 -511.951 300.759 -369.882 300.759 -94.9413 GPRESSURE: 43779500 -234.324 -58.5127 -267.727 -100.804 -582.441 385.326 -542.704 314.795 -30.3543 PRESSAVG: 43779500 -27.9198 -25.4598 -31.6376 -25.4598 -67.8591 -19.7426 -31.6376 -19.7426 17.6891 GPRESSAVG: 43779500 -27.8147 -26.547 -31.5402 -25.461 -67.3896 -20.5218 -30.0604 -21.5055 17.1736 TIMING: 43779500 CPU: 11130.7, 0.00851036/step Wall: 11130.7, 0.00851036/step, 14.7052 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43779500 1894.4603 10321.7550 6790.8690 80.8414 -67784.6367 -627.0047 0.0000 0.0000 21787.0631 -27536.6526 307.9316 -49323.7157 -27369.3138 310.6609 -308.7709 -282.3730 312868.7962 -26.0299 -26.0102 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: 43780000 -96.3436 303.847 -190.166 303.847 -246.529 -387.54 -190.166 -387.54 790.565 GPRESSURE: 43780000 107.85 182.663 30.5427 0.364909 -285.543 -93.3291 -184.253 -438.554 675.224 PRESSAVG: 43780000 27.9636 4.51301 -23.4219 4.51301 9.24401 -21.7184 -23.4219 -21.7184 12.0062 GPRESSAVG: 43780000 26.0046 3.89203 -22.765 4.67126 8.10115 -21.198 -22.4305 -20.3042 11.403 TIMING: 43780000 CPU: 11135, 0.00847443/step Wall: 11135, 0.00847443/step, 14.6419 hours remaining, 3850.585938 MB of memory 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 1874.9956 10296.3096 6808.2308 94.2979 -67800.5430 -605.6181 0.0000 0.0000 22098.4089 -27233.9183 312.3320 -49332.3272 -27051.3607 310.5010 149.2309 165.8437 311226.2965 16.4046 15.1696 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43780000 PRESSURE: 43780500 13.1327 -511.115 115.173 -511.115 211.745 308.628 115.173 308.628 -262.228 GPRESSURE: 43780500 45.115 -425.187 170.127 -516.451 184.043 94.8353 170.277 373.352 -198.679 PRESSAVG: 43780500 -40.4006 31.5705 -83.0749 31.5705 25.1385 5.12415 -83.0749 5.12415 9.20135 GPRESSAVG: 43780500 -40.9963 33.471 -82.5464 32.746 26.5667 5.61525 -83.3136 4.62997 9.16888 TIMING: 43780500 CPU: 11139.2, 0.00848146/step Wall: 11139.2, 0.00848146/step, 14.6529 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43780500 1890.7291 10315.6801 6805.9066 79.3238 -67851.4429 -534.3418 0.0000 0.0000 21934.6317 -27359.5134 310.0172 -49294.1450 -27193.9862 310.0617 -12.4500 10.1597 312316.1257 -2.0202 -1.7536 LDB: ============= START OF LOAD BALANCING ============== 11142.9 LDB: ============== END OF LOAD BALANCING =============== 11142.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11142.9 LDB: ============= START OF LOAD BALANCING ============== 11143.2 LDB: Largest compute 2939 load 0.042163 is 14.1% of average load 0.300031 LDB: Average compute 0.010202 is 3.4% of average load 0.300031 LDB: TIME 11143.2 LOAD: AVG 0.300031 MAX 0.330182 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11143.2 LOAD: AVG 0.300031 MAX 0.330182 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11143.2 LOAD: AVG 0.300031 MAX 0.316506 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11143.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11143.2 PRESSURE: 43781000 398.679 -475.931 -83.6339 -475.931 93.503 -338.718 -83.6339 -338.718 112.464 GPRESSURE: 43781000 480.916 -475.401 -92.5075 -466.499 -70.2664 -237.576 -87.858 -293.982 198.675 PRESSAVG: 43781000 19.5329 -24.0505 -16.6143 -24.0505 -17.5891 -41.9307 -16.6143 -41.9307 12.2047 GPRESSAVG: 43781000 20.6564 -22.9981 -16.9535 -24.1257 -16.8728 -41.6268 -16.8226 -39.5796 11.575 TIMING: 43781000 CPU: 11143.4, 0.00845825/step Wall: 11143.4, 0.00845825/step, 14.6116 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43781000 1866.2331 10379.3878 6827.7749 72.0879 -67905.7381 -513.7736 0.0000 0.0000 21839.0925 -27434.9356 308.6669 -49274.0281 -27270.9435 308.8201 201.5484 203.1083 311026.6973 4.7161 5.1195 PRESSURE: 43781500 -441.398 -155.479 -23.9306 -155.479 346.694 117.314 -23.9306 117.314 -116.701 GPRESSURE: 43781500 -413.025 -131.215 -22.5619 -191.709 313.93 32.155 176.23 83.5946 -79.9965 PRESSAVG: 43781500 28.9513 0.00109321 30.4228 0.00109322 -50.3328 -127.028 30.4228 -127.028 28.1023 GPRESSAVG: 43781500 30.2163 0.120387 29.805 -0.194761 -49.8429 -127.199 30.9045 -125.831 28.1189 TIMING: 43781500 CPU: 11147.7, 0.00844405/step Wall: 11147.7, 0.00844405/step, 14.5859 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43781500 1913.3126 10467.3928 6851.1024 71.7869 -67913.0942 -506.6560 0.0000 0.0000 22006.9189 -27109.2365 311.0389 -49116.1554 -26943.0020 309.8181 -70.4684 -59.6972 312097.0977 2.2403 2.8307 PRESSURE: 43782000 -227.85 81.1656 -111.687 81.1656 89.578 -104.744 -111.687 -104.744 46.9847 GPRESSURE: 43782000 9.12121 148.836 -192.805 -85.6106 -105.614 -123.477 -111.232 -24.5202 -12.1412 PRESSAVG: 43782000 30.021 -17.6092 -66.1546 -17.6092 -62.3884 -47.4511 -66.1546 -47.4511 -15.913 GPRESSAVG: 43782000 32.0707 -17.8945 -64.7918 -16.1777 -62.6406 -46.926 -66.4718 -46.4478 -14.7374 TIMING: 43782000 CPU: 11151.9, 0.00844279/step Wall: 11151.9, 0.00844279/step, 14.5826 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43782000 1883.0464 10356.5904 6865.0055 80.5761 -67906.1931 -470.5502 0.0000 0.0000 21896.6305 -27294.8943 309.4801 -49191.5248 -27114.6009 312.2604 -30.4292 -36.2115 311593.8041 -16.0935 -15.1024 LDB: ============= START OF LOAD BALANCING ============== 11156.4 LDB: ============== END OF LOAD BALANCING =============== 11156.4 LDB: =============== DONE WITH MIGRATION ================ 11156.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11156.7 LDB: Largest compute 140 load 0.043683 is 14.5% of average load 0.300395 LDB: Average compute 0.010232 is 3.4% of average load 0.300395 LDB: TIME 11156.8 LOAD: AVG 0.300395 MAX 0.327283 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11156.8 LOAD: AVG 0.300395 MAX 0.327283 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11156.8 LOAD: AVG 0.300395 MAX 0.316875 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11156.8 LDB: =============== DONE WITH MIGRATION ================ 11156.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43782500 513.7 -202.185 545.247 -202.185 -20.941 71.6378 545.247 71.6378 583.969 GPRESSURE: 43782500 443.249 -202.596 498.008 -312.312 108.385 0.0436887 277.271 145.588 595.113 PRESSAVG: 43782500 56.6475 27.4177 -46.6062 27.4177 -23.0305 -14.5054 -46.6062 -14.5054 8.14477 GPRESSAVG: 43782500 54.9325 27.6815 -47.2488 27.6373 -23.3018 -13.2216 -45.7107 -14.129 9.23274 TIMING: 43782500 CPU: 11156.1, 0.00849249/step Wall: 11156.1, 0.00849249/step, 14.6672 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43782500 1886.3455 10279.2360 6775.5311 79.4477 -68222.0216 -321.1383 0.0000 0.0000 21887.6498 -27634.9498 309.3532 -49522.5996 -27457.5159 309.6299 358.9092 382.2488 310124.3821 13.9206 13.6211 PRESSURE: 43783000 -567.812 61.6202 -26.8268 61.6202 67.368 248.468 -26.8268 248.468 -539.155 GPRESSURE: 43783000 -438.427 372.868 -7.79546 93.5771 -52.1236 206.355 -8.44011 284.385 -464.461 PRESSAVG: 43783000 50.079 26.3029 -3.00409 26.3029 6.27711 -55.8911 -3.00409 -55.8911 -3.96357 GPRESSAVG: 43783000 50.9219 27.5253 -4.2327 26.0343 6.01706 -55.7863 -4.00348 -56.4164 -2.458 TIMING: 43783000 CPU: 11160.4, 0.00849206/step Wall: 11160.4, 0.00849206/step, 14.6653 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43783000 1812.6855 10432.0112 6809.8412 86.1548 -67790.2869 -656.3844 0.0000 0.0000 21629.7442 -27676.2344 305.7081 -49305.9786 -27507.8618 308.8506 -346.5329 -318.3373 310148.7012 17.4642 18.1603 PRESSURE: 43783500 -356.269 308.092 -517.379 308.092 -560.63 -228.923 -517.379 -228.923 613.106 GPRESSURE: 43783500 -173.074 158.651 -587.271 288.484 -589.615 -218.846 -323.421 9.95368 442.345 PRESSAVG: 43783500 -8.76506 -26.9284 4.36312 -26.9284 26.8266 13.2156 4.36312 13.2156 44.2413 GPRESSAVG: 43783500 -9.48787 -26.612 4.35313 -25.835 28.4156 12.3219 2.90773 15.297 45.6734 TIMING: 43783500 CPU: 11164.6, 0.00842157/step Wall: 11164.6, 0.00842157/step, 14.5424 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43783500 1882.1361 10338.3269 6827.1057 80.9416 -67436.4678 -834.5691 0.0000 0.0000 21653.7601 -27488.7664 306.0475 -49142.5265 -27326.9243 308.8761 -101.2645 -106.7813 311357.6944 20.7676 21.5337 LDB: ============= START OF LOAD BALANCING ============== 11170 LDB: ============== END OF LOAD BALANCING =============== 11170 LDB: =============== DONE WITH MIGRATION ================ 11170 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11170.3 LDB: Largest compute 2939 load 0.041795 is 13.9% of average load 0.300898 LDB: Average compute 0.010245 is 3.4% of average load 0.300898 LDB: TIME 11170.3 LOAD: AVG 0.300898 MAX 0.326224 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11170.3 LOAD: AVG 0.300898 MAX 0.326224 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11170.3 LOAD: AVG 0.300898 MAX 0.317047 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11170.3 LDB: =============== DONE WITH MIGRATION ================ 11170.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43784000 147.909 -110.827 9.73219 -110.827 -166.678 0.979137 9.73219 0.979137 -168.567 GPRESSURE: 43784000 324.65 -86.9517 -27.6589 -234.487 -176.392 -165.456 160.024 7.8692 -242.89 PRESSAVG: 43784000 40.087 -13.3727 -73.2407 -13.3727 -12.125 50.814 -73.2407 50.814 17.8704 GPRESSAVG: 43784000 42.6281 -13.3423 -74.5688 -11.9602 -12.7963 50.415 -72.8132 47.2273 18.1744 TIMING: 43784000 CPU: 11168.9, 0.00853698/step Wall: 11168.9, 0.00853698/step, 14.7405 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43784000 1894.2261 10319.8228 6792.9872 91.9583 -67770.7806 -692.6622 0.0000 0.0000 21898.7542 -27465.6942 309.5102 -49364.4484 -27293.6050 309.4027 -62.4454 -31.5439 310870.5083 15.2775 16.0021 PRESSURE: 43784500 -106.526 54.1926 -107.415 54.1926 105.458 28.4368 -107.415 28.4368 -280.613 GPRESSURE: 43784500 -89.6699 15.2496 -232.972 32.2772 -9.55855 14.8372 -59.1147 -76.8323 -194.173 PRESSAVG: 43784500 -2.31023 -36.0732 8.2819 -36.0732 4.34514 22.024 8.2819 22.024 -32.5234 GPRESSAVG: 43784500 -2.319 -35.7737 9.71034 -39.0986 2.95662 22.8844 8.89852 22.5795 -31.1091 TIMING: 43784500 CPU: 11173.1, 0.00845423/step Wall: 11173.1, 0.00845423/step, 14.5965 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43784500 1816.6803 10338.3543 6843.2946 74.8161 -67651.4077 -705.9402 0.0000 0.0000 21894.0430 -27390.1597 309.4436 -49284.2027 -27219.0262 309.7357 -93.8937 -97.8003 311066.7828 -10.1628 -10.1572 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 8.59644 151.02 -11.892 151.02 -916.238 100.514 -11.892 100.514 -180.465 GPRESSURE: 43785000 0.085034 103.699 -48.4108 71.5921 -834.205 180.212 45.9231 80.3122 -195.541 PRESSAVG: 43785000 48.4062 -37.8799 -51.705 -37.8799 -22.7555 9.98335 -51.705 9.98335 0.0986103 GPRESSAVG: 43785000 49.7116 -38.2618 -50.6147 -37.0057 -21.553 10.86 -53.0146 8.90963 0.374009 TIMING: 43785000 CPU: 11177.3, 0.00850035/step Wall: 11177.3, 0.00850035/step, 14.6749 hours remaining, 3850.585938 MB of memory 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 1862.8843 10410.6444 6786.4040 73.7406 -67837.8820 -665.4372 0.0000 0.0000 21912.8370 -27456.8091 309.7092 -49369.6461 -27297.0402 309.6873 -362.7023 -343.2203 312224.4386 8.5831 9.5109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43785000 PRESSURE: 43785500 -12.1254 -68.7511 -43.7524 -68.7511 75.3754 -288.468 -43.7524 -288.468 462.598 GPRESSURE: 43785500 128.257 -13.062 113.486 -66.656 132.449 -334.028 -206.516 -247.806 321.702 PRESSAVG: 43785500 40.6579 31.2408 -61.6797 31.2408 -44.8806 -24.0465 -61.6797 -24.0465 7.36284 GPRESSAVG: 43785500 41.0993 30.0115 -62.1495 31.2478 -43.4092 -22.4867 -60.2438 -25.6788 9.27967 TIMING: 43785500 CPU: 11181.6, 0.00847941/step Wall: 11181.6, 0.00847941/step, 14.6376 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43785500 1883.6830 10333.3998 6910.9871 77.0430 -67885.9856 -507.2502 0.0000 0.0000 22016.1334 -27171.9895 311.1692 -49188.1229 -26988.3975 310.4975 175.2827 194.1360 312382.6293 1.0467 2.3233 LDB: ============= START OF LOAD BALANCING ============== 11183.6 LDB: ============== END OF LOAD BALANCING =============== 11183.6 LDB: =============== DONE WITH MIGRATION ================ 11183.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11183.9 LDB: Largest compute 2939 load 0.043169 is 14.4% of average load 0.300599 LDB: Average compute 0.010225 is 3.4% of average load 0.300599 LDB: TIME 11183.9 LOAD: AVG 0.300599 MAX 0.3241 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11183.9 LOAD: AVG 0.300599 MAX 0.3241 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11183.9 LOAD: AVG 0.300599 MAX 0.316684 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11183.9 LDB: =============== DONE WITH MIGRATION ================ 11183.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43786000 169.712 -322.799 26.7326 -322.799 -168.807 -28.4454 26.7326 -28.4454 -20.8971 GPRESSURE: 43786000 223.654 -243.893 62.2276 -551.418 -201.543 78.7899 25.0533 105.404 8.84699 PRESSAVG: 43786000 70.4635 -25.7297 -29.5378 -25.7297 -126.586 -7.37863 -29.5378 -7.37863 -1.47544 GPRESSAVG: 43786000 72.1179 -25.1975 -30.3064 -24.6239 -129.199 -8.45444 -28.4849 -3.94206 -1.90887 TIMING: 43786000 CPU: 11185.8, 0.00849482/step Wall: 11185.8, 0.00849482/step, 14.663 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43786000 1882.0294 10334.9421 6818.9652 89.4034 -67842.7689 -530.7372 0.0000 0.0000 21854.4028 -27393.7632 308.8833 -49248.1661 -27224.6450 310.0160 -6.6638 10.3191 312899.6410 -19.1993 -19.6634 PRESSURE: 43786500 426.37 324.502 13.5494 324.502 -831.038 59.4713 13.5494 59.4713 127.324 GPRESSURE: 43786500 314.377 388.11 -124.573 241.184 -623.338 88.6484 134.811 311.102 117.213 PRESSAVG: 43786500 44.1493 -48.4788 42.9053 -48.4788 -53.0831 -76.228 42.9053 -76.228 -1.77024 GPRESSAVG: 43786500 42.3533 -47.4062 42.5536 -48.1144 -53.4007 -78.1174 44.3481 -75.6957 -3.28871 TIMING: 43786500 CPU: 11190.1, 0.00846679/step Wall: 11190.1, 0.00846679/step, 14.6134 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43786500 1860.7230 10335.7157 6880.7740 80.1025 -67740.5497 -677.1688 0.0000 0.0000 21803.7095 -27456.6937 308.1668 -49260.4031 -27292.3084 309.2417 -92.4483 -63.9160 311726.3853 -3.5680 -4.7787 PRESSURE: 43787000 -781.492 -66.4635 540.261 -66.4635 -824.945 100.294 540.261 100.294 -298.592 GPRESSURE: 43787000 -623.683 -135.534 457.064 210.184 -886.916 13.5095 247.873 134.407 -349.342 PRESSAVG: 43787000 22.7425 -8.19611 33.824 -8.19611 -34.8756 0.48224 33.824 0.48224 -4.61361 GPRESSAVG: 43787000 23.6873 -7.53843 32.5174 -8.102 -36.9706 -0.726171 31.8251 1.16188 -3.7792 TIMING: 43787000 CPU: 11194.3, 0.00853323/step Wall: 11194.3, 0.00853323/step, 14.7269 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43787000 1835.3145 10383.7732 6817.1830 87.7627 -67788.6256 -586.7209 0.0000 0.0000 21906.1046 -27345.2085 309.6140 -49251.3131 -27174.3431 309.0451 -635.0098 -619.9804 312151.9545 -5.5822 -5.6875 LDB: ============= START OF LOAD BALANCING ============== 11197.1 LDB: ============== END OF LOAD BALANCING =============== 11197.1 LDB: =============== DONE WITH MIGRATION ================ 11197.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11197.5 LDB: Largest compute 2882 load 0.044016 is 14.6% of average load 0.301372 LDB: Average compute 0.010234 is 3.4% of average load 0.301372 LDB: TIME 11197.5 LOAD: AVG 0.301372 MAX 0.322405 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11197.5 LOAD: AVG 0.301372 MAX 0.322405 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11197.5 LOAD: AVG 0.301372 MAX 0.317912 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11197.5 LDB: =============== DONE WITH MIGRATION ================ 11197.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43787500 612.001 33.905 -316.14 33.905 154.154 -173.312 -316.14 -173.312 298.922 GPRESSURE: 43787500 583.084 29.2123 -180.904 29.1849 401.469 -185.901 -267.098 -7.69964 120.016 PRESSAVG: 43787500 -22.3768 27.0239 -19.046 27.0239 24.2978 -29.9752 -19.046 -29.9752 -19.4118 GPRESSAVG: 43787500 -20.8126 27.5494 -17.3758 27.197 24.6955 -28.6463 -19.2404 -32.771 -19.964 TIMING: 43787500 CPU: 11198.6, 0.00848233/step Wall: 11198.6, 0.00848233/step, 14.6379 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43787500 1892.2894 10386.1863 6839.5180 84.6075 -67824.7859 -499.4886 0.0000 0.0000 21768.3899 -27353.2833 307.6676 -49121.6732 -27185.0332 310.0911 355.0255 368.1900 312140.6617 -5.8303 -5.3604 PRESSURE: 43788000 -429.872 -42.4361 -88.1402 -42.4361 164.989 170.704 -88.1402 170.704 161.352 GPRESSURE: 43788000 -264.527 246.852 -78.2084 63.8123 157.739 134.17 120.013 189.3 127.627 PRESSAVG: 43788000 6.52044 -42.9854 -58.8866 -42.9854 82.0318 -56.6445 -58.8866 -56.6445 -10.2651 GPRESSAVG: 43788000 8.64226 -37.6469 -59.3746 -45.8816 80.7908 -56.9528 -57.4177 -58.2401 -10.6052 TIMING: 43788000 CPU: 11202.8, 0.00849804/step Wall: 11202.8, 0.00849805/step, 14.6639 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43788000 1852.4778 10309.8790 6894.1541 98.1742 -68012.5561 -513.5625 0.0000 0.0000 22180.0604 -27191.3731 313.4861 -49371.4335 -27015.2195 309.6963 -34.5104 6.9460 311508.5527 26.0957 26.2759 PRESSURE: 43788500 -105.988 -157.224 -382.48 -157.224 -343.632 32.2979 -382.48 32.2979 60.7602 GPRESSURE: 43788500 -75.8339 -5.30443 -259.626 -269.137 -289.205 75.7675 -277.301 -73.2113 -22.3997 PRESSAVG: 43788500 -1.86113 -23.777 -59.8839 -23.777 39.6068 38.7718 -59.8839 38.7718 -10.3674 GPRESSAVG: 43788500 -2.01554 -24.7835 -58.5962 -22.798 40.0303 40.191 -58.3982 38.907 -11.9826 TIMING: 43788500 CPU: 11207.1, 0.00849321/step Wall: 11207.1, 0.00849321/step, 14.6543 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43788500 1872.1723 10511.3636 6856.7351 74.8810 -67939.2961 -551.7565 0.0000 0.0000 22053.0364 -27122.8642 311.6907 -49175.9006 -26961.3558 310.3015 -129.6201 -129.1463 311347.1402 9.1261 8.6774 LDB: ============= START OF LOAD BALANCING ============== 11210.8 LDB: ============== END OF LOAD BALANCING =============== 11210.8 LDB: =============== DONE WITH MIGRATION ================ 11210.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11211.1 LDB: Largest compute 3032 load 0.042632 is 14.2% of average load 0.300096 LDB: Average compute 0.010253 is 3.4% of average load 0.300096 LDB: TIME 11211.1 LOAD: AVG 0.300096 MAX 0.324328 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11211.1 LOAD: AVG 0.300096 MAX 0.324328 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11211.1 LOAD: AVG 0.300096 MAX 0.316521 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11211.1 LDB: =============== DONE WITH MIGRATION ================ 11211.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43789000 33.032 -241.201 174.264 -241.201 -345.973 -124.202 174.264 -124.202 -397.224 GPRESSURE: 43789000 68.3829 -185.2 73.5684 -369.595 -363.316 -0.429379 325.084 78.3743 -330.482 PRESSAVG: 43789000 5.2712 -61.0094 9.62777 -61.0094 -44.5623 -48.3758 9.62777 -48.3758 19.3716 GPRESSAVG: 43789000 2.96065 -62.2399 7.2683 -59.1151 -45.5543 -48.6189 8.27923 -47.7843 20.9859 TIMING: 43789000 CPU: 11211.4, 0.00860544/step Wall: 11211.4, 0.00860544/step, 14.8468 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43789000 1934.4624 10431.0844 6820.6533 71.5822 -67757.6655 -659.1862 0.0000 0.0000 21999.3475 -27159.7219 310.9319 -49159.0694 -26988.8757 311.0960 -236.7215 -208.4715 310714.4064 -6.6398 -7.2026 PRESSURE: 43789500 -505.372 -193.032 -339.649 -193.032 -8.87602 -161.587 -339.649 -161.587 -297.269 GPRESSURE: 43789500 -568.182 -62.7441 -460.484 -391.204 21.8893 -339.879 -276.774 -134.58 -252.621 PRESSAVG: 43789500 51.4054 -78.68 0.377345 -78.68 -37.8351 -6.49307 0.377345 -6.49307 15.2157 GPRESSAVG: 43789500 51.5218 -78.4063 1.14733 -79.944 -37.593 -8.32981 -0.174706 -7.287 16.8474 TIMING: 43789500 CPU: 11215.6, 0.00851706/step Wall: 11215.6, 0.00851706/step, 14.6931 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43789500 1826.4275 10383.5780 6800.4740 76.6744 -67524.8384 -739.2021 0.0000 0.0000 21957.8817 -27219.0049 310.3458 -49176.8865 -27042.0112 310.8185 -270.5054 -266.3044 311679.2956 9.5953 10.2587 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: 43790000 68.8562 100.8 -223.116 100.8 39.8383 -5.58131 -223.116 -5.58131 -333.116 GPRESSURE: 43790000 246.622 28.4239 -182.712 -43.3078 194.169 -75.8388 -176.204 -66.0431 -542.945 PRESSAVG: 43790000 -44.018 -45.2879 -16.3505 -45.2879 66.5424 -53.9037 -16.3505 -53.9037 -19.3786 GPRESSAVG: 43790000 -43.6086 -44.6392 -15.2596 -44.2584 65.9705 -55.3436 -18.2347 -53.5664 -22.2431 TIMING: 43790000 CPU: 11220.1, 0.00896601/step Wall: 11220.1, 0.00896601/step, 15.4664 hours remaining, 3850.585938 MB of memory 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 1907.5907 10399.8003 6846.8180 74.2580 -67822.2411 -708.5473 0.0000 0.0000 21917.4285 -27384.8929 309.7741 -49302.3214 -27220.0758 309.2597 -74.8072 -34.0516 310379.0725 1.0486 0.0396 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43790000 LDB: ============= START OF LOAD BALANCING ============== 11224.6 LDB: ============== END OF LOAD BALANCING =============== 11224.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11224.6 LDB: ============= START OF LOAD BALANCING ============== 11225 LDB: Largest compute 89 load 0.041478 is 13.8% of average load 0.299998 LDB: Average compute 0.010201 is 3.4% of average load 0.299998 LDB: TIME 11225 LOAD: AVG 0.299998 MAX 0.325236 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11225 LOAD: AVG 0.299998 MAX 0.325236 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11225 LOAD: AVG 0.299998 MAX 0.316008 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11225 LDB: =============== DONE WITH MIGRATION ================ 11225 Info: useSync: 1 useProxySync: 0 PRESSURE: 43790500 150.056 674.75 19.7622 674.75 -77.3322 -176.046 19.7622 -176.046 7.99595 GPRESSURE: 43790500 145.657 450.964 -45.3161 680.828 23.0485 -371.176 -26.8608 -106.103 -87.4583 PRESSAVG: 43790500 -77.0734 -26.3867 -11.7599 -26.3867 140.555 -14.8284 -11.7599 -14.8284 -0.535077 GPRESSAVG: 43790500 -77.319 -29.3725 -13.1729 -26.9289 139.35 -15.6965 -11.4773 -15.267 0.552024 TIMING: 43790500 CPU: 11224.4, 0.00850252/step Wall: 11224.4, 0.00850252/step, 14.6657 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43790500 1901.3105 10288.7711 6809.3881 82.2734 -67668.1294 -539.1063 0.0000 0.0000 21893.1503 -27232.3423 309.4310 -49125.4926 -27053.6223 310.3227 26.9068 27.0825 311216.7502 20.9822 20.8611 PRESSURE: 43791000 767.074 -291.114 148.442 -291.114 852.718 -426.46 148.442 -426.46 481.255 GPRESSURE: 43791000 624.462 -147.393 166.575 -465.12 934.805 -321.045 166.809 -467.762 584.553 PRESSAVG: 43791000 -39.8805 -8.80687 48.4589 -8.80687 95.3619 33.2581 48.4589 33.2581 16.0208 GPRESSAVG: 43791000 -40.6504 -8.51088 49.1705 -9.30216 94.0777 34.4654 50.6663 32.0745 15.7492 TIMING: 43791000 CPU: 11228.6, 0.00847965/step Wall: 11228.6, 0.00847965/step, 14.625 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43791000 1878.6541 10426.3866 6797.5265 83.2467 -67858.6581 -445.8770 0.0000 0.0000 21948.0234 -27170.6977 310.2065 -49118.7212 -26997.6236 311.3440 700.3490 714.6066 310186.6146 23.8341 23.0588 PRESSURE: 43791500 159.507 -22.2411 105.514 -22.2411 120.002 214.865 105.514 214.865 308.661 GPRESSURE: 43791500 246.372 62.8305 -76.0898 29.2536 197.013 59.3092 -20.9072 212.189 189.899 PRESSAVG: 43791500 -79.7478 3.03701 -52.3539 3.03701 82.1169 -46.1316 -52.3539 -46.1316 -18.175 GPRESSAVG: 43791500 -81.9384 5.31218 -52.7687 2.5977 82.5777 -47.5229 -52.3636 -45.4576 -18.9959 TIMING: 43791500 CPU: 11232.8, 0.00845622/step Wall: 11232.8, 0.00845621/step, 14.5834 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43791500 1880.3976 10287.4912 6817.8510 80.4738 -67917.0478 -531.2665 0.0000 0.0000 22219.3452 -27162.7557 314.0413 -49382.1009 -26984.4867 311.2832 196.0565 211.0946 311255.1743 -5.2686 -6.1189 LDB: ============= START OF LOAD BALANCING ============== 11238.2 LDB: ============== END OF LOAD BALANCING =============== 11238.2 LDB: =============== DONE WITH MIGRATION ================ 11238.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11238.6 LDB: Largest compute 2882 load 0.044011 is 14.6% of average load 0.301202 LDB: Average compute 0.010278 is 3.4% of average load 0.301202 LDB: TIME 11238.6 LOAD: AVG 0.301202 MAX 0.331927 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11238.6 LOAD: AVG 0.301202 MAX 0.331927 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11238.6 LOAD: AVG 0.301202 MAX 0.317697 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11238.6 LDB: =============== DONE WITH MIGRATION ================ 11238.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43792000 99.3258 -67.6972 23.8882 -67.6972 279.465 -145.695 23.8882 -145.695 -257.063 GPRESSURE: 43792000 176.656 -181.507 -35.6206 142.335 272.304 -181.504 -80.5781 -250.301 -270.165 PRESSAVG: 43792000 -39.1403 19.8013 -19.476 19.8013 18.7573 -2.04462 -19.476 -2.04462 45.0333 GPRESSAVG: 43792000 -39.4557 17.6689 -19.2808 22.6824 18.7207 -1.49017 -18.7653 -0.0147423 43.2888 TIMING: 43792000 CPU: 11237.1, 0.0086158/step Wall: 11237.1, 0.0086158/step, 14.8575 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43792000 1885.0580 10370.9980 6813.0815 84.5679 -67720.6330 -661.6666 0.0000 0.0000 21904.5135 -27324.0807 309.5916 -49228.5942 -27148.2774 310.6044 40.5758 59.5984 311151.6697 8.2167 7.5179 PRESSURE: 43792500 -133.641 -104.433 -132.81 -104.433 678.365 392.923 -132.81 392.923 720.61 GPRESSURE: 43792500 -54.3126 -73.2357 -41.3141 164.666 643.139 345.034 -102.256 408.982 685.855 PRESSAVG: 43792500 -1.10911 -16.9942 -52.9829 -16.9942 56.7901 -46.297 -52.9829 -46.297 11.2102 GPRESSAVG: 43792500 -1.30644 -15.1823 -53.3402 -17.714 58.5721 -50.7583 -53.3996 -45.7655 13.325 TIMING: 43792500 CPU: 11241.4, 0.00843619/step Wall: 11241.4, 0.00843619/step, 14.5466 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43792500 1843.8815 10397.5143 6802.4199 89.0138 -68016.7630 -452.7271 0.0000 0.0000 21949.2906 -27387.3700 310.2244 -49336.6607 -27214.3306 309.9043 421.7781 424.8935 310302.2334 22.2971 23.5302 PRESSURE: 43793000 -757.386 43.2064 -33.2292 43.2064 127.223 -166.317 -33.2292 -166.317 -163.347 GPRESSURE: 43793000 -426.695 -180.46 70.7348 42.9919 -8.97782 9.8033 -95.9514 -86.4631 -286.27 PRESSAVG: 43793000 -21.3387 13.9954 86.0445 13.9954 -33.1485 19.0783 86.0445 19.0783 5.28904 GPRESSAVG: 43793000 -20.6591 13.5724 85.4802 15.8922 -33.4899 20.5113 84.2161 18.1982 4.90073 TIMING: 43793000 CPU: 11245.6, 0.00849066/step Wall: 11245.6, 0.00849066/step, 14.6393 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43793000 1885.9231 10371.9627 6826.6563 84.6341 -67620.4309 -699.3489 0.0000 0.0000 21934.1063 -27216.4973 310.0098 -49150.6036 -27049.2012 310.2977 -264.5036 -240.6478 311828.8214 -16.3994 -16.4161 PRESSURE: 43793500 -102.836 -218.611 222.064 -218.611 457.046 78.8986 222.064 78.8986 -251.83 GPRESSURE: 43793500 47.1935 -191.879 282.813 -183.957 275.022 76.2435 263.977 152.47 -163.094 PRESSAVG: 43793500 21.407 22.5145 11.2311 22.5145 0.476453 35.6798 11.2311 35.6798 -13.942 GPRESSAVG: 43793500 20.1589 24.4052 11.0782 23.3872 1.16724 35.0593 13.9075 37.9357 -12.8506 TIMING: 43793500 CPU: 11249.9, 0.00850564/step Wall: 11249.9, 0.00850564/step, 14.664 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43793500 1859.4123 10286.1171 6814.7484 72.2826 -67722.6879 -567.3323 0.0000 0.0000 22115.1217 -27142.3381 312.5682 -49257.4598 -26970.7367 310.7135 34.1267 53.0406 310612.2082 2.6472 2.8252 LDB: ============= START OF LOAD BALANCING ============== 11251.8 LDB: ============== END OF LOAD BALANCING =============== 11251.8 LDB: =============== DONE WITH MIGRATION ================ 11251.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11252.2 LDB: Largest compute 3088 load 0.040777 is 13.6% of average load 0.299874 LDB: Average compute 0.010251 is 3.4% of average load 0.299874 LDB: TIME 11252.2 LOAD: AVG 0.299874 MAX 0.327079 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11252.2 LOAD: AVG 0.299874 MAX 0.327079 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11252.2 LOAD: AVG 0.299874 MAX 0.315763 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11252.2 LDB: =============== DONE WITH MIGRATION ================ 11252.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43794000 -162.879 -412.891 161.646 -412.891 292.943 -67.5342 161.646 -67.5342 -350.359 GPRESSURE: 43794000 -232.793 -379.459 269.465 -344.862 273.902 -124.783 79.7402 -18.09 -220.255 PRESSAVG: 43794000 27.4252 -23.4922 30.9449 -23.4922 52.3516 22.8608 30.9449 22.8608 -17.4402 GPRESSAVG: 43794000 27.4381 -23.2914 31.1316 -23.8932 51.9653 21.9003 28.6384 21.7446 -16.3242 TIMING: 43794000 CPU: 11254.1, 0.00851262/step Wall: 11254.1, 0.00851262/step, 14.6748 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43794000 1863.6531 10425.6944 6835.0285 71.3533 -67602.1237 -842.8922 0.0000 0.0000 22017.7323 -27231.5545 311.1918 -49249.2868 -27056.7780 310.3551 -73.4317 -59.7154 310359.7614 20.7789 21.0264 PRESSURE: 43794500 402.512 -152.584 -174.343 -152.584 -180.28 -280.7 -174.343 -280.7 -163.974 GPRESSURE: 43794500 340.721 -327.657 -262.271 -67.702 -29.3973 -193.015 -70.3952 -195.515 -207.323 PRESSAVG: 43794500 -34.2976 54.6471 2.91791 54.6471 38.8879 26.7528 2.91791 26.7528 11.3339 GPRESSAVG: 43794500 -35.4885 57.2001 2.19371 53.4827 39.1622 26.0493 4.83253 28.2851 10.9625 TIMING: 43794500 CPU: 11258.4, 0.00853032/step Wall: 11258.4, 0.00853032/step, 14.7041 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43794500 1891.1082 10289.9668 6831.7596 87.7029 -67376.3675 -822.6292 0.0000 0.0000 22026.9308 -27071.5284 311.3218 -49098.4592 -26894.4759 310.7131 19.4192 34.6667 311207.3752 5.3080 4.8787 WRITING COORDINATES TO DCD FILE AT STEP 43795000 WRITING COORDINATES TO RESTART FILE AT STEP 43795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43795000 -133.237 354.693 66.4882 354.693 504.725 -313.74 66.4882 -313.74 -515.707 GPRESSURE: 43795000 -129.294 377.668 100.643 175.306 369.225 -287.268 -74.1662 -211.646 -306.133 PRESSAVG: 43795000 33.1686 15.1651 -14.9302 15.1651 24.3432 80.3319 -14.9302 80.3319 -3.19782 GPRESSAVG: 43795000 35.4211 16.2426 -15.5655 14.0654 26.0864 81.2401 -18.3961 79.9751 -3.46451 TIMING: 43795000 CPU: 11262.7, 0.00856965/step Wall: 11262.7, 0.00856965/step, 14.7708 hours remaining, 3850.585938 MB of memory 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 1947.1160 10371.1753 6848.1930 82.5273 -67527.6830 -781.6930 0.0000 0.0000 21993.7059 -27066.6585 310.8522 -49060.3643 -26896.9603 310.7208 -48.0728 -22.0672 310154.4718 18.1047 19.3477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43795000 LDB: ============= START OF LOAD BALANCING ============== 11265.5 LDB: ============== END OF LOAD BALANCING =============== 11265.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11265.5 LDB: ============= START OF LOAD BALANCING ============== 11265.8 LDB: Largest compute 98 load 0.043283 is 14.4% of average load 0.300830 LDB: Average compute 0.010267 is 3.4% of average load 0.300830 LDB: TIME 11265.8 LOAD: AVG 0.30083 MAX 0.331226 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11265.8 LOAD: AVG 0.30083 MAX 0.331226 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11265.8 LOAD: AVG 0.30083 MAX 0.317332 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11265.8 LDB: =============== DONE WITH MIGRATION ================ 11265.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43795500 77.0031 141.278 -32.6141 141.278 289.058 82.3185 -32.6141 82.3185 501.304 GPRESSURE: 43795500 199.9 187.886 -30.4719 104.779 313.009 146.845 -27.2591 115.032 421.367 PRESSAVG: 43795500 -5.36027 44.1606 -12.9876 44.1606 6.57814 1.27332 -12.9876 1.27332 -25.4958 GPRESSAVG: 43795500 -6.31238 44.1076 -11.3703 43.9009 7.10746 -1.03093 -11.9894 0.493764 -26.4532 TIMING: 43795500 CPU: 11266.9, 0.00850706/step Wall: 11266.9, 0.00850706/step, 14.6617 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43795500 1901.6637 10364.9265 6824.9610 99.0974 -67787.5680 -682.6239 0.0000 0.0000 21855.0375 -27424.5058 308.8923 -49279.5434 -27248.9157 310.3769 289.1217 311.4253 310564.2352 -8.0927 -8.5527 PRESSURE: 43796000 288.542 -17.8424 -45.2064 -17.8424 546.198 143.576 -45.2064 143.576 -907.732 GPRESSURE: 43796000 327.655 224.289 -109.496 27.0577 460.096 216.053 218.349 77.0475 -786.466 PRESSAVG: 43796000 45.6596 40.6702 78.265 40.6702 -44.1746 67.7584 78.265 67.7584 18.398 GPRESSAVG: 43796000 46.6463 39.8208 78.8401 38.7583 -45.3583 67.5892 78.9168 66.7716 20.948 TIMING: 43796000 CPU: 11271.1, 0.00847128/step Wall: 11271.1, 0.00847128/step, 14.5988 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43796000 1836.3058 10406.9811 6816.3262 83.0781 -67564.7594 -832.9362 0.0000 0.0000 22044.7026 -27210.3018 311.5729 -49255.0044 -27041.7794 310.7546 -24.3309 0.4284 310263.6781 6.6277 7.4120 PRESSURE: 43796500 -137.297 -8.11237 -143.076 -8.11237 -196.017 -72.1153 -143.076 -72.1153 45.8565 GPRESSURE: 43796500 -236.876 97.9604 -154.203 -43.0731 -105.317 -1.6796 -195.417 -143.955 156.054 PRESSAVG: 43796500 15.1269 126.999 47.5206 126.999 -43.6827 30.5748 47.5206 30.5748 7.28259 GPRESSAVG: 43796500 17.6798 126.379 46.0758 128.518 -42.0341 31.1497 48.0534 30.5431 7.36111 TIMING: 43796500 CPU: 11275.4, 0.00849937/step Wall: 11275.4, 0.00849937/step, 14.6461 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43796500 1863.2937 10419.6248 6793.9742 82.1869 -67764.5894 -654.1288 0.0000 0.0000 22149.6271 -27110.0115 313.0559 -49259.6386 -26930.5950 311.4478 -95.8190 -62.0466 311333.9049 -7.0911 -5.6644 LDB: ============= START OF LOAD BALANCING ============== 11279.1 LDB: ============== END OF LOAD BALANCING =============== 11279.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11279.1 LDB: ============= START OF LOAD BALANCING ============== 11279.4 LDB: Largest compute 2882 load 0.041206 is 13.7% of average load 0.299756 LDB: Average compute 0.010237 is 3.4% of average load 0.299756 LDB: TIME 11279.4 LOAD: AVG 0.299756 MAX 0.321423 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11279.4 LOAD: AVG 0.299756 MAX 0.321423 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11279.4 LOAD: AVG 0.299756 MAX 0.316228 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11279.4 LDB: =============== DONE WITH MIGRATION ================ 11279.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43797000 -569.686 -357.227 -357.638 -357.227 758.869 71.2758 -357.638 71.2758 304.875 GPRESSURE: 43797000 -418.138 -320.976 -312.64 -379.109 738.106 108.434 -141.198 -160.218 203.895 PRESSAVG: 43797000 -83.4375 20.9813 -9.79894 20.9813 64.4727 -41.1336 -9.79894 -41.1336 -29.8412 GPRESSAVG: 43797000 -82.4888 21.4885 -10.1726 22.2726 64.1709 -41.2422 -9.84468 -42.5175 -27.8283 TIMING: 43797000 CPU: 11279.6, 0.0084805/step Wall: 11279.6, 0.0084805/step, 14.6124 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43797000 1897.8885 10326.9799 6833.3955 91.3042 -67768.2348 -582.1394 0.0000 0.0000 21944.4238 -27256.3822 310.1556 -49200.8060 -27083.7981 311.0223 164.6860 174.6209 310328.8976 -16.2687 -15.3821 PRESSURE: 43797500 -120.126 391.88 -155.467 391.88 -122.122 368.947 -155.467 368.947 -304.05 GPRESSURE: 43797500 -198.913 441.842 -65.6552 432.516 -98.7903 264.172 30.1481 665.321 -257.915 PRESSAVG: 43797500 -36.2369 -13.2005 -39.1393 -13.2005 19.3728 3.4553 -39.1393 3.4553 -10.9394 GPRESSAVG: 43797500 -36.7119 -14.4319 -38.9012 -15.6195 19.9627 3.11331 -38.9381 5.0204 -11.4889 TIMING: 43797500 CPU: 11283.9, 0.00849254/step Wall: 11283.9, 0.00849254/step, 14.6319 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43797500 1810.6560 10399.0752 6900.0970 87.9529 -67907.3136 -521.0385 0.0000 0.0000 21835.6766 -27394.8945 308.6186 -49230.5710 -27221.1309 309.3629 -182.0992 -185.2060 311075.2892 -9.2678 -9.4127 PRESSURE: 43798000 -302.976 330.549 -214.394 330.549 -23.3901 114.07 -214.394 114.07 -99.7616 GPRESSURE: 43798000 -269.419 -2.34763 -99.7785 165.049 -22.7069 -28.7301 -290.686 232.058 -17.0385 PRESSAVG: 43798000 39.4147 20.7722 -67.8387 20.7722 -14.0599 -3.89538 -67.8387 -3.89538 -33.5517 GPRESSAVG: 43798000 39.3578 20.4474 -67.6238 21.003 -12.4007 -4.04692 -70.4162 -3.16517 -33.2966 TIMING: 43798000 CPU: 11288.1, 0.00852814/step Wall: 11288.1, 0.00852814/step, 14.6921 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43798000 1870.3767 10339.8531 6799.8074 79.0077 -67700.0297 -615.4195 0.0000 0.0000 21939.0295 -27287.3747 310.0794 -49226.4042 -27109.5819 309.8324 -142.0425 -103.0550 311210.7838 -2.7323 -2.1131 LDB: ============= START OF LOAD BALANCING ============== 11292.7 LDB: ============== END OF LOAD BALANCING =============== 11292.7 LDB: =============== DONE WITH MIGRATION ================ 11292.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11293 LDB: Largest compute 2882 load 0.043538 is 14.5% of average load 0.300995 LDB: Average compute 0.010251 is 3.4% of average load 0.300995 LDB: TIME 11293 LOAD: AVG 0.300995 MAX 0.32572 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11293 LOAD: AVG 0.300995 MAX 0.32572 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11293 LOAD: AVG 0.300995 MAX 0.317429 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11293 LDB: =============== DONE WITH MIGRATION ================ 11293 Info: useSync: 1 useProxySync: 0 PRESSURE: 43798500 153.785 38.282 -128.381 38.282 -54.5833 154.026 -128.381 154.026 283.662 GPRESSURE: 43798500 234.203 71.2089 -106.606 199.578 -141.125 196.533 -77.1693 185.13 342.191 PRESSAVG: 43798500 19.5617 -31.8588 -37.4939 -31.8588 -60.4182 -19.791 -37.4939 -19.791 4.80586 GPRESSAVG: 43798500 20.3794 -30.4351 -38.0874 -34.2609 -60.5299 -21.1768 -37.0003 -20.1438 4.386 TIMING: 43798500 CPU: 11292.4, 0.0085394/step Wall: 11292.4, 0.0085394/step, 14.7103 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43798500 1902.5306 10314.5391 6842.1167 79.9313 -67634.5070 -751.8297 0.0000 0.0000 22056.5488 -27190.6703 311.7404 -49247.2191 -27011.4747 309.9728 127.6212 145.0899 311026.0185 -12.0169 -11.9215 PRESSURE: 43799000 505.435 -89.8545 -259.768 -89.8545 919.092 381.519 -259.768 381.519 462.857 GPRESSURE: 43799000 616.761 -114.015 -257.312 -210.87 836.49 403.526 -181.058 336.806 504.683 PRESSAVG: 43799000 42.6925 -18.8963 24.6936 -18.8963 11.5701 40.932 24.6936 40.932 10.6136 GPRESSAVG: 43799000 43.8223 -18.1034 26.0283 -20.4088 12.1241 42.2548 23.8618 40.3141 8.28072 TIMING: 43799000 CPU: 11296.7, 0.00849699/step Wall: 11296.7, 0.00849699/step, 14.6361 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43799000 1895.2002 10255.6057 6838.2853 84.3669 -68066.1112 -442.7452 0.0000 0.0000 21992.4576 -27442.9407 310.8345 -49435.3983 -27268.3549 311.0679 629.1280 652.6450 309825.6465 21.6254 21.4090 PRESSURE: 43799500 -296.69 228.511 71.4432 228.511 -311.219 -213.453 71.4432 -213.453 227.232 GPRESSURE: 43799500 -280.344 227.414 205.977 125.858 -343.733 -191.471 221.445 -90.1342 265.16 PRESSAVG: 43799500 3.23106 -15.8952 32.3819 -15.8952 -31.2999 12.587 32.3819 12.587 -9.54019 GPRESSAVG: 43799500 1.73184 -14.8965 30.7783 -14.8946 -32.5701 11.7151 33.7673 11.9165 -9.16022 TIMING: 43799500 CPU: 11300.9, 0.00853293/step Wall: 11300.9, 0.00853293/step, 14.6968 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43799500 1860.5700 10266.7813 6829.5054 79.4827 -67859.1565 -610.0329 0.0000 0.0000 21936.5936 -27496.2564 310.0450 -49432.8500 -27317.6311 309.6863 -126.8920 -119.6387 311963.4417 -12.5363 -13.3328 LDB: ============= START OF LOAD BALANCING ============== 11306.3 LDB: ============== END OF LOAD BALANCING =============== 11306.3 LDB: =============== DONE WITH MIGRATION ================ 11306.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11306.7 LDB: Largest compute 2882 load 0.040219 is 13.4% of average load 0.300991 LDB: Average compute 0.010280 is 3.4% of average load 0.300991 LDB: TIME 11306.7 LOAD: AVG 0.300991 MAX 0.328014 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11306.7 LOAD: AVG 0.300991 MAX 0.328014 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11306.7 LOAD: AVG 0.300991 MAX 0.317536 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11306.7 LDB: =============== DONE WITH MIGRATION ================ 11306.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43800000 155.9 331.614 -259.733 331.614 -226.254 -13.4085 -259.733 -13.4085 -13.4523 GPRESSURE: 43800000 157.928 251.814 33.1076 313.248 -183.405 -198.854 -249.377 -66.2643 29.3594 PRESSAVG: 43800000 -50.097 -5.51164 7.72774 -5.51164 48.2771 6.52766 7.72774 6.52766 10.3399 GPRESSAVG: 43800000 -50.0797 -4.46545 9.54132 -4.38242 47.6717 7.3981 6.05315 4.67593 9.20315 TIMING: 43800000 CPU: 11305.3, 0.00864486/step Wall: 11305.3, 0.00864486/step, 14.8884 hours remaining, 3850.585938 MB of memory 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 1868.1123 10457.8139 6848.7703 93.4315 -67902.5563 -610.0064 0.0000 0.0000 21960.6114 -27283.8233 310.3844 -49244.4348 -27108.7385 310.7083 -27.9355 1.2942 309828.2898 2.8400 2.2650 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 71.7703 319.575 106.25 319.575 651.048 228.867 106.25 228.867 -222.115 GPRESSURE: 43800500 102.67 267.565 -134.229 172.999 741.537 416.951 -44.3807 149.57 -234.845 PRESSAVG: 43800500 -73.9857 18.8826 -42.5615 18.8826 59.1288 14.8214 -42.5615 14.8214 -6.86498 GPRESSAVG: 43800500 -76.7718 18.0696 -42.8736 17.4476 59.5676 17.146 -40.7265 14.4491 -7.45378 TIMING: 43800500 CPU: 11309.5, 0.00846606/step Wall: 11309.5, 0.00846606/step, 14.5793 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43800500 1886.9230 10385.5529 6882.9832 70.7825 -68133.2731 -314.1343 0.0000 0.0000 22053.6582 -27167.5077 311.6995 -49221.1658 -26989.8819 311.0985 166.9008 203.1208 308291.6122 -7.2406 -8.2193 PRESSURE: 43801000 26.3772 -216.784 -46.1995 -216.784 299.664 8.92968 -46.1995 8.92968 113.802 GPRESSURE: 43801000 -24.8677 1.27046 -75.9796 -53.5943 264.806 -12.2364 -107.581 34.6396 257.491 PRESSAVG: 43801000 -73.744 87.2329 -29.1231 87.2329 61.2876 -24.6183 -29.1231 -24.6183 3.0864 GPRESSAVG: 43801000 -73.2872 87.914 -30.4899 85.9811 60.3028 -26.5863 -26.9188 -23.7935 4.08313 TIMING: 43801000 CPU: 11313.7, 0.00851998/step Wall: 11313.7, 0.00851998/step, 14.6709 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43801000 1868.3319 10465.5384 6833.0308 80.9437 -67791.1589 -618.1277 0.0000 0.0000 21836.0103 -27325.4316 308.6234 -49161.4419 -27162.3000 310.8001 146.6143 165.8097 308817.6596 -3.1233 -2.9671 PRESSURE: 43801500 -98.9436 -131.694 492.559 -131.694 316.305 173.618 492.559 173.618 492.827 GPRESSURE: 43801500 -82.3223 15.5669 384.073 -40.652 384.851 150.82 294.599 80.8651 490.613 PRESSAVG: 43801500 -67.8539 48.4279 -26.7254 48.4279 52.6052 -76.697 -26.7254 -76.697 34.2842 GPRESSAVG: 43801500 -68.84 50.5553 -25.5864 50.1301 52.8629 -76.5339 -26.9058 -76.5605 35.5402 TIMING: 43801500 CPU: 11318, 0.00857332/step Wall: 11318, 0.00857332/step, 14.7616 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43801500 1845.3335 10301.6190 6798.5719 81.3755 -67710.0973 -590.8258 0.0000 0.0000 21929.8594 -27344.1638 309.9498 -49274.0232 -27174.1053 309.7562 236.7296 264.3804 309214.5486 6.3452 6.5211 LDB: ============= START OF LOAD BALANCING ============== 11320 LDB: ============== END OF LOAD BALANCING =============== 11320 LDB: =============== DONE WITH MIGRATION ================ 11320 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11320.4 LDB: Largest compute 2942 load 0.040360 is 13.4% of average load 0.301699 LDB: Average compute 0.010289 is 3.4% of average load 0.301699 LDB: TIME 11320.4 LOAD: AVG 0.301699 MAX 0.332716 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11320.4 LOAD: AVG 0.301699 MAX 0.332716 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11320.4 LOAD: AVG 0.301699 MAX 0.317806 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11320.4 LDB: =============== DONE WITH MIGRATION ================ 11320.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43802000 -595.096 190.384 -94.6121 190.384 47.5194 -2.97121 -94.6121 -2.97121 36.552 GPRESSURE: 43802000 -516.725 262.485 -174.376 148.073 -60.9925 -98.2131 -5.57366 52.9315 76.3581 PRESSAVG: 43802000 -1.55758 -27.0435 -6.88595 -27.0435 38.7767 -8.42492 -6.88595 -8.42492 -3.32963 GPRESSAVG: 43802000 -0.842075 -31.0444 -8.17753 -24.009 38.9543 -11.6196 -5.89044 -6.85571 -4.43853 TIMING: 43802000 CPU: 11322.3, 0.00851385/step Wall: 11322.3, 0.00851385/step, 14.658 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43802000 1815.2035 10428.3069 6839.7967 89.6091 -67966.8950 -634.0079 0.0000 0.0000 21880.8649 -27547.1218 309.2573 -49427.9867 -27389.7443 309.8916 -170.3415 -167.1197 308813.2923 11.2965 11.2246 PRESSURE: 43802500 -280.258 366.571 -401.292 366.571 -64.5564 73.6456 -401.292 73.6456 82.5527 GPRESSURE: 43802500 -275.211 307.715 -250.271 227.401 3.69159 57.7491 -429.503 280.897 95.4486 PRESSAVG: 43802500 -25.1596 11.6506 -1.23578 11.6506 18.1395 -2.21562 -1.23578 -2.21562 -18.8035 GPRESSAVG: 43802500 -27.1087 12.1223 -0.458026 13.154 19.7765 -0.139347 -1.116 -2.33023 -19.2327 TIMING: 43802500 CPU: 11326.5, 0.00847578/step Wall: 11326.5, 0.00847578/step, 14.5913 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43802500 1858.7649 10304.0880 6879.3596 85.0127 -68240.1504 -360.5234 0.0000 0.0000 21902.5732 -27570.8753 309.5641 -49473.4485 -27398.6336 309.3824 -87.4206 -58.6902 308575.2378 -8.6079 -8.8550 PRESSURE: 43803000 -320.13 -148.004 302.975 -148.004 -74.9543 -42.4218 302.975 -42.4218 -31.1892 GPRESSURE: 43803000 -289.753 -71.9863 138.835 -79.5468 -112.057 -17.6793 67.3392 -22.9639 27.2541 PRESSAVG: 43803000 55.3206 -5.72533 -5.26781 -5.72533 40.777 15.3725 -5.26781 15.3725 -17.5641 GPRESSAVG: 43803000 55.7895 -6.55999 -5.18865 -5.17936 39.6197 14.8831 -7.39473 14.2174 -18.0708 TIMING: 43803000 CPU: 11330.8, 0.00851299/step Wall: 11330.8, 0.00851299/step, 14.6542 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43803000 1850.6614 10373.7408 6758.8368 74.1858 -67818.0770 -718.6865 0.0000 0.0000 21862.4969 -27616.8418 308.9977 -49479.3387 -27443.6223 309.3519 -142.0913 -124.8521 309009.7267 26.1778 25.7795 LDB: ============= START OF LOAD BALANCING ============== 11333.6 LDB: ============== END OF LOAD BALANCING =============== 11333.6 LDB: =============== DONE WITH MIGRATION ================ 11333.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11333.9 LDB: Largest compute 2942 load 0.044309 is 14.7% of average load 0.301358 LDB: Average compute 0.010268 is 3.4% of average load 0.301358 LDB: TIME 11334 LOAD: AVG 0.301358 MAX 0.324087 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11334 LOAD: AVG 0.301358 MAX 0.324087 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11334 LOAD: AVG 0.301358 MAX 0.317769 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11334 LDB: =============== DONE WITH MIGRATION ================ 11334 Info: useSync: 1 useProxySync: 0 PRESSURE: 43803500 -228.785 -301.293 104.482 -301.293 38.8811 155.886 104.482 155.886 -28.0565 GPRESSURE: 43803500 23.3758 -233.65 54.7199 -193.273 81.8474 267.221 166.009 93.6918 -232.471 PRESSAVG: 43803500 -33.7507 -16.5768 77.5391 -16.5768 -3.10573 -45.0855 77.5391 -45.0855 -6.59344 GPRESSAVG: 43803500 -34.108 -15.1057 78.568 -17.4335 -3.4614 -44.8752 75.7094 -42.7012 -6.2089 TIMING: 43803500 CPU: 11335, 0.00849921/step Wall: 11335, 0.00849921/step, 14.6293 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43803500 1854.9342 10292.1229 6800.3755 79.9136 -67753.3499 -850.7776 0.0000 0.0000 21880.2861 -27696.4953 309.2491 -49576.7813 -27518.1703 309.2396 -72.6535 -42.4159 309551.5226 -14.4833 -14.5928 PRESSURE: 43804000 329.456 175.644 -113.653 175.644 627.431 -68.8748 -113.653 -68.8748 269.908 GPRESSURE: 43804000 349.921 222.127 -153.38 27.5015 591.899 40.9929 -45.235 -350.302 281.117 PRESSAVG: 43804000 -24.7701 -28.0166 2.47661 -28.0166 -18.8106 86.0482 2.47661 86.0482 31.7221 GPRESSAVG: 43804000 -23.1184 -28.9718 0.935804 -29.9352 -20.9467 86.776 3.09538 86.2061 31.4216 TIMING: 43804000 CPU: 11339.3, 0.00853409/step Wall: 11339.3, 0.00853409/step, 14.6881 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43804000 1889.2001 10266.0248 6856.0983 82.5355 -68108.0434 -519.7683 0.0000 0.0000 21989.8836 -27544.0693 310.7982 -49533.9529 -27375.2534 308.4560 408.9316 407.6457 308962.4170 -3.9529 -4.2145 PRESSURE: 43804500 -207.951 231.517 324.013 231.517 19.3481 -79.6691 324.013 -79.6691 -320.717 GPRESSURE: 43804500 -290.535 312.082 355.155 186 18.3706 25.3801 343.196 -128.569 -246.004 PRESSAVG: 43804500 -3.56849 -114.648 35.4778 -114.648 -21.1926 -5.24274 35.4778 -5.24274 31.8073 GPRESSAVG: 43804500 -3.59512 -114.752 36.3766 -114.672 -20.8679 -4.59153 34.1433 -4.86007 31.6884 TIMING: 43804500 CPU: 11343.6, 0.00854686/step Wall: 11343.6, 0.00854686/step, 14.7089 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43804500 1868.8845 10381.9859 6779.7970 93.0137 -67675.0607 -763.4314 0.0000 0.0000 21835.8737 -27478.9374 308.6214 -49314.8110 -27307.8670 309.6162 -169.7733 -172.7228 309035.4886 2.3487 2.4085 LDB: ============= START OF LOAD BALANCING ============== 11347.3 LDB: ============== END OF LOAD BALANCING =============== 11347.3 LDB: =============== DONE WITH MIGRATION ================ 11347.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11347.6 LDB: Largest compute 2942 load 0.041064 is 13.7% of average load 0.300394 LDB: Average compute 0.010287 is 3.4% of average load 0.300394 LDB: TIME 11347.6 LOAD: AVG 0.300394 MAX 0.326665 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11347.6 LOAD: AVG 0.300394 MAX 0.326665 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11347.6 LOAD: AVG 0.300394 MAX 0.316623 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11347.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11347.6 WRITING COORDINATES TO DCD FILE AT STEP 43805000 WRITING COORDINATES TO RESTART FILE AT STEP 43805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43805000 746.117 295.429 140.341 295.429 462.152 248.102 140.341 248.102 5.56422 GPRESSURE: 43805000 561.177 90.466 287.745 252.876 670.631 175.581 -145.682 225.459 -15.9113 PRESSAVG: 43805000 -5.75475 -12.5027 -0.102423 -12.5027 68.4747 51.0763 -0.102423 51.0763 -15.2439 GPRESSAVG: 43805000 -4.66818 -12.6672 0.835862 -12.9152 67.0269 51.6522 0.961898 51.9128 -16.4603 TIMING: 43805000 CPU: 11347.9, 0.00861898/step Wall: 11347.9, 0.00861898/step, 14.8318 hours remaining, 3850.585938 MB of memory 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 1782.9745 10307.5452 6829.4153 85.1672 -67979.4705 -427.0359 0.0000 0.0000 22097.9196 -27303.4847 312.3251 -49401.4043 -27117.5845 310.2691 404.6113 405.2987 310987.8690 15.8254 15.2995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43805000 PRESSURE: 43805500 -519.171 -235.36 235.71 -235.36 -401.938 -256.164 235.71 -256.164 358.833 GPRESSURE: 43805500 -429.308 -306.776 195.3 -213.966 -378.623 -242.291 448.095 -44.0494 278.571 PRESSAVG: 43805500 -27.3333 -51.643 -104.226 -51.643 -1.38239 42.35 -104.226 42.35 0.3587 GPRESSAVG: 43805500 -27.1475 -52.4796 -104.932 -50.5543 0.968154 40.4769 -104.503 41.2077 0.666587 TIMING: 43805500 CPU: 11352.1, 0.00850761/step Wall: 11352.1, 0.00850761/step, 14.639 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43805500 1892.5992 10384.5761 6804.9739 86.0883 -67982.2050 -730.2699 0.0000 0.0000 22197.8486 -27346.3888 313.7375 -49544.2374 -27172.4496 310.6141 -187.4251 -176.4532 310959.8217 -9.4523 -8.5043 PRESSURE: 43806000 398.216 153.517 -75.1648 153.517 -413.656 -10.0041 -75.1648 -10.0041 155.36 GPRESSURE: 43806000 280.795 169.69 21.3763 84.6062 -214.66 9.56667 -163.241 -77.3828 134.844 PRESSAVG: 43806000 -56.0121 -60.6867 -25.7552 -60.6867 55.3692 -2.22777 -25.7552 -2.22777 22.348 GPRESSAVG: 43806000 -56.4153 -58.06 -24.7833 -58.0166 53.608 -3.29968 -25.9835 -0.456174 22.6631 TIMING: 43806000 CPU: 11356.4, 0.00850707/step Wall: 11356.4, 0.00850707/step, 14.6369 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43806000 1861.1812 10283.0150 6866.8002 90.4113 -68088.8547 -474.2472 0.0000 0.0000 22023.5953 -27438.0990 311.2746 -49461.6943 -27266.1680 310.0542 46.6401 66.9930 310167.4411 7.2350 6.6186 LDB: ============= START OF LOAD BALANCING ============== 11361 LDB: ============== END OF LOAD BALANCING =============== 11361 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11361 LDB: ============= START OF LOAD BALANCING ============== 11361.3 LDB: Largest compute 3055 load 0.042442 is 14.1% of average load 0.301075 LDB: Average compute 0.010294 is 3.4% of average load 0.301075 LDB: TIME 11361.3 LOAD: AVG 0.301075 MAX 0.334866 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11361.3 LOAD: AVG 0.301075 MAX 0.334866 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11361.3 LOAD: AVG 0.301075 MAX 0.317624 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11361.3 LDB: =============== DONE WITH MIGRATION ================ 11361.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43806500 306.103 -74.9036 28.1366 -74.9036 194.598 419.672 28.1366 419.672 163.857 GPRESSURE: 43806500 406.755 -79.4305 76.516 -116.273 179.665 421.124 29.3988 436.111 151.465 PRESSAVG: 43806500 -34.0376 -15.3455 -7.09997 -15.3455 12.4511 22.6149 -7.09997 22.6149 2.49281 GPRESSAVG: 43806500 -33.0433 -16.5495 -7.0586 -15.4761 13.4196 21.5674 -6.71604 22.2301 3.90532 TIMING: 43806500 CPU: 11360.7, 0.00864783/step Wall: 11360.7, 0.00864783/step, 14.8779 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43806500 1853.1175 10273.0749 6826.3168 81.3941 -67844.3187 -670.9924 0.0000 0.0000 21933.0828 -27548.3252 309.9953 -49481.4080 -27378.0622 309.7913 221.5192 245.9616 310378.0402 -6.3646 -5.2395 PRESSURE: 43807000 248.895 -284.814 55.8212 -284.814 195.905 112.518 55.8212 112.518 72.9001 GPRESSURE: 43807000 59.2325 -161.714 98.5528 -165.142 332.714 -106.494 126.874 -1.76328 148.574 PRESSAVG: 43807000 -14.9129 -46.2421 3.86757 -46.2421 0.173975 -14.0298 3.86757 -14.0298 20.6118 GPRESSAVG: 43807000 -15.3834 -47.0417 3.21937 -44.971 1.29629 -14.62 4.08049 -12.7904 20.3344 TIMING: 43807000 CPU: 11365, 0.00849729/step Wall: 11365, 0.00849729/step, 14.6177 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43807000 1873.5910 10340.2653 6796.4076 78.8143 -67803.2406 -576.5182 0.0000 0.0000 21956.2439 -27334.4366 310.3227 -49290.6805 -27161.1340 309.6296 172.5667 180.1736 309819.9609 1.9576 2.0824 PRESSURE: 43807500 -315.303 -305.144 -566.944 -305.144 67.128 309.32 -566.944 309.32 -65.4056 GPRESSURE: 43807500 -154.514 -446.098 -653.021 -409.863 120.211 258.837 -308.211 203.195 -182.743 PRESSAVG: 43807500 33.6023 -26.0643 37.7498 -26.0643 42.7245 39.8909 37.7498 39.8909 -12.7697 GPRESSAVG: 43807500 33.8187 -25.0748 39.2425 -25.7445 41.1133 38.3744 35.0279 43.2739 -12.5903 TIMING: 43807500 CPU: 11369.3, 0.0085864/step Wall: 11369.3, 0.0085864/step, 14.7698 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43807500 1892.4191 10318.5196 6810.3939 87.3475 -67948.9657 -477.0572 0.0000 0.0000 21902.9528 -27414.3900 309.5695 -49317.3428 -27246.9979 310.4592 -104.5269 -72.3487 310928.1520 21.1857 20.7805 LDB: ============= START OF LOAD BALANCING ============== 11374.7 LDB: ============== END OF LOAD BALANCING =============== 11374.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11374.7 LDB: ============= START OF LOAD BALANCING ============== 11375 LDB: Largest compute 1480 load 0.040912 is 13.6% of average load 0.300135 LDB: Average compute 0.010255 is 3.4% of average load 0.300135 LDB: TIME 11375 LOAD: AVG 0.300135 MAX 0.327623 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11375 LOAD: AVG 0.300135 MAX 0.327623 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11375 LOAD: AVG 0.300135 MAX 0.315963 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11375 LDB: =============== DONE WITH MIGRATION ================ 11375 Info: useSync: 1 useProxySync: 0 PRESSURE: 43808000 218.417 -198.584 14.9845 -198.584 -200.265 346.926 14.9845 346.926 -52.6941 GPRESSURE: 43808000 145.114 -144.495 106.962 -323.876 -140.257 535.159 153.952 460.889 2.81762 PRESSAVG: 43808000 -61.8411 -80.3027 -5.81663 -80.3027 77.8689 91.3715 -5.81663 91.3715 -9.32641 GPRESSAVG: 43808000 -64.5322 -78.798 -5.41527 -80.0834 78.0519 92.9251 -5.70957 91.5571 -6.86784 TIMING: 43808000 CPU: 11373.6, 0.00860098/step Wall: 11373.6, 0.00860098/step, 14.7937 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43808000 1852.4142 10394.4307 6785.6309 80.8506 -67714.7004 -627.2251 0.0000 0.0000 22063.8737 -27164.7255 311.8439 -49228.5992 -26986.4065 310.8408 -11.5143 2.5581 310662.7262 2.2338 2.2173 PRESSURE: 43808500 -448.977 84.656 150.985 84.656 -143.673 111.232 150.985 111.232 171.652 GPRESSURE: 43808500 -422.594 -18.5398 144.89 -86.135 -68.7604 130.441 99.976 187.899 161.181 PRESSAVG: 43808500 -74.021 -48.2672 -14.9944 -48.2672 42.3638 44.6016 -14.9944 44.6016 1.44007 GPRESSAVG: 43808500 -72.3586 -50.6716 -15.3066 -46.8861 42.9962 45.1601 -17.0062 42.2026 2.91496 TIMING: 43808500 CPU: 11377.8, 0.00850369/step Wall: 11377.8, 0.00850369/step, 14.6252 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43808500 1903.6571 10386.1075 6833.5434 80.3874 -67734.7384 -543.5331 0.0000 0.0000 21919.5860 -27154.9901 309.8046 -49074.5762 -26979.2456 310.7841 -140.3327 -110.0576 312088.1417 -10.0724 -8.8158 PRESSURE: 43809000 123.984 334.327 -478.185 334.327 -484.365 -137.575 -478.185 -137.575 -315.368 GPRESSURE: 43809000 100.781 530.188 -505.268 303.817 -493.078 34.1613 -275.065 -215.067 -211.118 PRESSAVG: 43809000 -33.9971 -54.5446 -68.628 -54.5446 20.1976 5.90792 -68.628 5.90792 -30.8124 GPRESSAVG: 43809000 -33.8861 -54.7839 -69.1039 -52.7992 20.7582 5.8594 -65.1952 5.085 -29.3843 TIMING: 43809000 CPU: 11382.1, 0.00851205/step Wall: 11382.1, 0.00851205/step, 14.6384 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43809000 1872.9214 10367.6025 6847.6225 92.8201 -67577.7667 -728.6386 0.0000 0.0000 22114.6986 -27010.7402 312.5622 -49125.4388 -26837.3321 311.1427 -225.2500 -201.1382 311699.9018 -14.8707 -14.1708 PRESSURE: 43809500 -560.022 -298.2 442.405 -298.2 123.992 232.981 442.405 232.981 -364.885 GPRESSURE: 43809500 -479.044 -305.961 335.774 -227.584 86.0858 368.227 79.1909 208.444 -364.235 PRESSAVG: 43809500 -16.2792 -70.1068 -60.5455 -70.1068 -15.0927 -48.2793 -60.5455 -48.2793 19.6415 GPRESSAVG: 43809500 -16.9004 -68.9967 -60.6944 -71.3251 -13.489 -49.204 -61.1361 -48.8826 19.1688 TIMING: 43809500 CPU: 11386.3, 0.00852956/step Wall: 11386.3, 0.00852956/step, 14.6673 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43809500 1813.7973 10393.0435 6859.9680 81.4200 -67353.7320 -774.9855 0.0000 0.0000 21984.8204 -26995.6684 310.7266 -48980.4888 -26825.6967 311.4334 -266.9716 -252.3976 312444.5387 -3.9101 -3.7402 LDB: ============= START OF LOAD BALANCING ============== 11388.3 LDB: ============== END OF LOAD BALANCING =============== 11388.3 LDB: =============== DONE WITH MIGRATION ================ 11388.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11388.6 LDB: Largest compute 3235 load 0.041150 is 13.7% of average load 0.301090 LDB: Average compute 0.010217 is 3.4% of average load 0.301090 LDB: TIME 11388.7 LOAD: AVG 0.30109 MAX 0.329749 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11388.7 LOAD: AVG 0.30109 MAX 0.329749 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11388.7 LOAD: AVG 0.30109 MAX 0.317588 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11388.7 LDB: =============== DONE WITH MIGRATION ================ 11388.7 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 43810000 -424.702 -68.9661 -138.683 -68.9661 -26.6698 41.1989 -138.683 41.1989 178.69 GPRESSURE: 43810000 -233.791 -128.76 -183.762 85.3758 -40.0613 261.218 -264.876 192.569 12.2212 PRESSAVG: 43810000 -27.9766 -35.0779 -20.6305 -35.0779 14.0668 -10.5439 -20.6305 -10.5439 20.7486 GPRESSAVG: 43810000 -29.4242 -34.6345 -21.9719 -34.5412 14.5366 -10.3703 -18.8657 -8.1297 18.553 TIMING: 43810000 CPU: 11390.6, 0.00852606/step Wall: 11390.6, 0.00852606/step, 14.6601 hours remaining, 3850.585938 MB of memory 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 1883.6016 10314.4675 6906.4039 81.6979 -67433.8698 -666.0729 0.0000 0.0000 22040.5928 -26873.1789 311.5149 -48913.7718 -26699.2409 311.2359 -90.8940 -87.2105 312306.7710 2.2796 1.2218 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43810000 PRESSURE: 43810500 -269.693 -136.264 175.803 -136.264 -159.51 84.6774 175.803 84.6774 71.0515 GPRESSURE: 43810500 -188.6 -180.761 152.141 43.2356 -237.798 82.2365 23.4896 233.33 97.7433 PRESSAVG: 43810500 -32.4987 -4.86619 -27.2437 -4.86619 29.6415 25.3467 -27.2437 25.3467 -47.2582 GPRESSAVG: 43810500 -32.3832 -5.48421 -27.3472 -1.72387 27.5703 25.1334 -28.7983 26.1782 -45.9979 TIMING: 43810500 CPU: 11394.8, 0.00850135/step Wall: 11394.8, 0.00850135/step, 14.6164 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43810500 1884.0223 10386.1824 6877.6042 99.3927 -67658.1307 -614.3283 0.0000 0.0000 21975.2123 -27050.0451 310.5908 -49025.2574 -26875.7250 310.6993 -119.3838 -109.5518 311720.9750 -16.7051 -16.9369 PRESSURE: 43811000 0.289466 -229.434 -246.384 -229.434 558.042 206.05 -246.384 206.05 229.115 GPRESSURE: 43811000 -51.1015 61.5972 -354.107 -324.638 532.494 239.466 1.79612 148.744 359.959 PRESSAVG: 43811000 -29.0593 6.66156 -21.9384 6.66156 14.5427 35.3185 -21.9384 35.3185 -23.8016 GPRESSAVG: 43811000 -28.4683 9.20045 -21.4327 4.57294 14.7834 33.6377 -19.5893 32.9505 -23.8628 TIMING: 43811000 CPU: 11399.1, 0.0084665/step Wall: 11399.1, 0.0084665/step, 14.5553 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43811000 1870.0016 10367.5168 6862.3758 84.9335 -67531.6995 -694.8051 0.0000 0.0000 21937.1279 -27104.5490 310.0525 -49041.6769 -26934.1683 310.6721 262.4824 280.4504 311439.9427 -12.7728 -12.5159 LDB: ============= START OF LOAD BALANCING ============== 11401.9 LDB: ============== END OF LOAD BALANCING =============== 11401.9 LDB: =============== DONE WITH MIGRATION ================ 11401.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11402.2 LDB: Largest compute 3089 load 0.040586 is 13.5% of average load 0.301238 LDB: Average compute 0.010252 is 3.4% of average load 0.301238 LDB: TIME 11402.2 LOAD: AVG 0.301238 MAX 0.326993 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11402.2 LOAD: AVG 0.301238 MAX 0.326993 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11402.2 LOAD: AVG 0.301238 MAX 0.317348 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11402.2 LDB: =============== DONE WITH MIGRATION ================ 11402.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43811500 -192.947 44.3506 116.27 44.3506 -111.812 -253.287 116.27 -253.287 -161.937 GPRESSURE: 43811500 -175.256 -133.867 -78.1064 -5.57716 -203.195 -256.147 -26.9401 -54.1809 -70.2943 PRESSAVG: 43811500 -27.9919 -7.43906 17.9207 -7.43906 -9.91398 -20.0167 17.9207 -20.0167 51.4705 GPRESSAVG: 43811500 -27.4342 -10.3637 17.1307 -8.40141 -10.5263 -19.4821 16.2544 -20.1175 49.1765 TIMING: 43811500 CPU: 11403.3, 0.00851057/step Wall: 11403.3, 0.00851057/step, 14.6299 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43811500 1901.9321 10377.7886 6861.8073 76.5892 -67857.6997 -498.0788 0.0000 0.0000 21791.0893 -27346.5720 307.9885 -49137.6613 -27186.0363 310.1269 -155.5654 -149.5818 310370.3705 4.5215 3.7387 PRESSURE: 43812000 -71.7691 12.229 56.7835 12.229 -83.0116 164.256 56.7835 164.256 -53.6802 GPRESSURE: 43812000 -47.5666 -156.461 186.044 132.768 -60.9507 131.779 148.54 252.957 -36.6556 PRESSAVG: 43812000 75.2175 -5.4813 61.539 -5.4813 -30.9789 -3.58311 61.539 -3.58311 0.411222 GPRESSAVG: 43812000 74.3868 -4.61462 59.7553 -5.28532 -31.9811 -3.0935 60.026 -4.17548 0.847944 TIMING: 43812000 CPU: 11407.6, 0.00848684/step Wall: 11407.6, 0.00848684/step, 14.5879 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43812000 1810.3336 10279.7597 6904.7730 80.8914 -67155.8518 -946.9602 0.0000 0.0000 21909.0895 -27117.9648 309.6562 -49027.0543 -26949.4614 310.2195 -69.4870 -48.3910 310514.6444 14.8833 14.4179 PRESSURE: 43812500 -158.024 107.41 -106.823 107.41 -204.952 78.0594 -106.823 78.0594 143.209 GPRESSURE: 43812500 -222.983 305.386 60.922 33.4958 -29.5072 114.812 -53.7818 102.81 102.977 PRESSAVG: 43812500 -9.97329 -43.8729 59.9322 -43.8729 -31.317 -22.2763 59.9322 -22.2763 -0.615505 GPRESSAVG: 43812500 -7.92 -43.8388 61.8796 -44.1167 -31.3539 -22.2112 61.8366 -21.2947 -1.93467 TIMING: 43812500 CPU: 11411.8, 0.00845136/step Wall: 11411.8, 0.00845136/step, 14.5258 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43812500 1852.7876 10446.1001 6871.1925 85.1737 -67614.1929 -622.1359 0.0000 0.0000 22047.3213 -26933.7536 311.6100 -48981.0748 -26756.8625 312.3917 -73.2557 -49.8379 310988.1098 -13.9686 -13.7362 LDB: ============= START OF LOAD BALANCING ============== 11415.5 LDB: ============== END OF LOAD BALANCING =============== 11415.5 LDB: =============== DONE WITH MIGRATION ================ 11415.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11415.8 LDB: Largest compute 3235 load 0.042664 is 14.2% of average load 0.301198 LDB: Average compute 0.010234 is 3.4% of average load 0.301198 LDB: TIME 11415.8 LOAD: AVG 0.301198 MAX 0.328871 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11415.8 LOAD: AVG 0.301198 MAX 0.328871 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11415.8 LOAD: AVG 0.301198 MAX 0.317712 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11415.8 LDB: =============== DONE WITH MIGRATION ================ 11415.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43813000 27.2541 -397.867 265.044 -397.867 41.0544 -180 265.044 -180 127.968 GPRESSURE: 43813000 75.4356 -359.539 28.1888 -277.248 -42.9945 -214.556 260.441 51.9884 189.103 PRESSAVG: 43813000 -24.1741 -70.6698 26.0288 -70.6698 31.5847 -50.6422 26.0288 -50.6422 -20.0003 GPRESSAVG: 43813000 -25.4191 -72.2322 24.4954 -68.7069 31.6613 -51.9795 26.6692 -51.133 -21.601 TIMING: 43813000 CPU: 11416.1, 0.00852232/step Wall: 11416.1, 0.00852232/step, 14.6466 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43813000 1860.0619 10300.7972 6883.0879 84.5981 -67645.5505 -656.1076 0.0000 0.0000 22285.2251 -26887.8879 314.9724 -49173.1130 -26710.5195 312.5688 65.4254 73.8479 311860.7287 -4.1966 -5.1196 PRESSURE: 43813500 -228.15 38.1531 -232.724 38.1531 -416.79 -87.2065 -232.724 -87.2065 -351.163 GPRESSURE: 43813500 -219.394 173.514 -305.153 239.793 -477.559 -147.173 -208.752 -163.847 -250.253 PRESSAVG: 43813500 12.7568 -64.6899 24.2872 -64.6899 6.71973 -67.3995 24.2872 -67.3995 15.8836 GPRESSAVG: 43813500 12.1885 -64.7212 24.778 -65.1126 8.32236 -65.7495 22.5971 -67.0466 15.8015 TIMING: 43813500 CPU: 11420.3, 0.00853464/step Wall: 11420.3, 0.00853464/step, 14.6665 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43813500 1848.8746 10495.9490 6917.7270 78.6141 -67466.3764 -751.9254 0.0000 0.0000 22054.3729 -26822.7641 311.7096 -48877.1369 -26642.5697 311.5928 -332.0343 -315.7354 311710.7848 11.7867 12.1041 PRESSURE: 43814000 -442.262 -80.7487 -6.58543 -80.7487 142.131 -318.28 -6.58543 -318.28 -101.752 GPRESSURE: 43814000 -194.552 -91.0311 -14.6489 -63.416 143.272 -275.409 -4.45847 -307.313 -298.725 PRESSAVG: 43814000 -34.6309 -20.2235 0.331161 -20.2235 40.1343 5.61435 0.331161 5.61435 37.2744 GPRESSAVG: 43814000 -35.058 -22.2889 0.624014 -20.1539 39.7974 4.99913 2.36012 4.07927 35.8497 TIMING: 43814000 CPU: 11424.6, 0.00854312/step Wall: 11424.6, 0.00854312/step, 14.6799 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43814000 1913.2727 10409.7609 6837.2905 98.0804 -67571.4541 -602.7026 0.0000 0.0000 22067.8266 -26847.9256 311.8998 -48915.7522 -26687.9108 312.7764 -133.9611 -116.6686 311350.5555 14.2593 13.5297 LDB: ============= START OF LOAD BALANCING ============== 11429.2 LDB: ============== END OF LOAD BALANCING =============== 11429.2 LDB: =============== DONE WITH MIGRATION ================ 11429.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11429.5 LDB: Largest compute 89 load 0.043454 is 14.4% of average load 0.300865 LDB: Average compute 0.010265 is 3.4% of average load 0.300865 LDB: TIME 11429.5 LOAD: AVG 0.300865 MAX 0.325102 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11429.5 LOAD: AVG 0.300865 MAX 0.325102 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11429.5 LOAD: AVG 0.300865 MAX 0.316987 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11429.5 LDB: =============== DONE WITH MIGRATION ================ 11429.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43814500 -435.824 -19.7521 70.8234 -19.7521 558.707 -175.175 70.8234 -175.175 -136.878 GPRESSURE: 43814500 -479.136 -31.6284 -36.396 228.262 613.151 -388.5 -94.6045 -97.4689 -50.4988 PRESSAVG: 43814500 -89.1149 -29.1175 15.6642 -29.1175 70.5168 14.9686 15.6642 14.9686 7.35255 GPRESSAVG: 43814500 -87.7973 -27.1358 16.2549 -28.0764 68.7746 15.9765 14.9784 17.624 9.62824 TIMING: 43814500 CPU: 11428.9, 0.00856906/step Wall: 11428.9, 0.00856906/step, 14.7233 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43814500 1836.2204 10297.1633 6840.4739 80.7100 -67443.3340 -868.9581 0.0000 0.0000 22161.7036 -27096.0209 313.2266 -49257.7245 -26921.0760 312.0041 -4.6651 27.8386 311169.2023 -3.7485 -3.1315 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 -78.2892 -423.811 264.747 -423.811 -307.822 -122.149 264.747 -122.149 -0.988795 GPRESSURE: 43815000 -39.647 -165.038 281.527 -406.571 -365.566 -58.0646 347.75 49.2697 73.2216 PRESSAVG: 43815000 -23.6703 -33.45 -22.2037 -33.45 36.6787 49.7822 -22.2037 49.7822 -4.7832 GPRESSAVG: 43815000 -23.2876 -30.9986 -21.4443 -34.5956 35.6956 50.499 -20.9415 50.7849 -4.68585 TIMING: 43815000 CPU: 11433.1, 0.00849854/step Wall: 11433.1, 0.00849854/step, 14.601 hours remaining, 3850.585938 MB of memory 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 1830.5937 10367.9458 6872.7006 92.9158 -67843.5413 -638.7444 0.0000 0.0000 22253.8322 -27064.2977 314.5287 -49318.1299 -26884.0245 311.2468 -129.0334 -110.6638 310607.9716 2.7418 2.5741 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43815000 PRESSURE: 43815500 71.6791 5.93835 64.3662 5.93835 553.542 371.073 64.3662 371.073 437.361 GPRESSURE: 43815500 71.1325 -87.0134 158.12 176.461 623.243 256.376 -63.3841 229.786 468.72 PRESSAVG: 43815500 -20.8919 -51.8228 -28.3554 -51.8228 27.6662 -2.41257 -28.3554 -2.41257 9.15101 GPRESSAVG: 43815500 -19.4303 -51.2137 -28.4615 -53.1155 27.327 -3.23502 -26.4929 -2.99644 9.37886 TIMING: 43815500 CPU: 11437.4, 0.0084754/step Wall: 11437.4, 0.0084754/step, 14.56 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43815500 1868.7874 10251.8249 6883.6136 85.3622 -67869.7016 -683.1679 0.0000 0.0000 21927.2549 -27536.0265 309.9130 -49463.2814 -27367.6752 309.2551 354.1940 387.6986 310660.5021 5.3084 5.7585 LDB: ============= START OF LOAD BALANCING ============== 11442.7 LDB: ============== END OF LOAD BALANCING =============== 11442.7 LDB: =============== DONE WITH MIGRATION ================ 11442.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11443.1 LDB: Largest compute 89 load 0.041536 is 13.8% of average load 0.301407 LDB: Average compute 0.010246 is 3.4% of average load 0.301407 LDB: TIME 11443.1 LOAD: AVG 0.301407 MAX 0.32896 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11443.1 LOAD: AVG 0.301407 MAX 0.32896 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11443.1 LOAD: AVG 0.301407 MAX 0.317724 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11443.1 LDB: =============== DONE WITH MIGRATION ================ 11443.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43816000 243.202 -360.342 7.73109 -360.342 279.748 301.273 7.73109 301.273 -28.2486 GPRESSURE: 43816000 83.7556 -198.689 -116.569 -272.4 327.009 176.571 13.6181 176.839 116.079 PRESSAVG: 43816000 -5.11434 -46.6596 63.282 -46.6596 -40.7544 79.5079 63.282 79.5079 -0.541918 GPRESSAVG: 43816000 -5.10857 -45.6083 62.0385 -44.9736 -38.8779 78.3156 61.8959 80.1612 -2.43357 TIMING: 43816000 CPU: 11441.6, 0.00851752/step Wall: 11441.6, 0.00851752/step, 14.6312 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43816000 1912.3204 10300.2289 6914.1548 79.1962 -67884.8672 -611.7819 0.0000 0.0000 22309.6584 -26981.0903 315.3177 -49290.7487 -26801.8129 310.1610 164.9004 175.6147 310650.6475 -15.4702 -15.4734 PRESSURE: 43816500 -852.451 -438.856 28.9696 -438.856 223.76 148.76 28.9696 148.76 -88.5943 GPRESSURE: 43816500 -558.26 -209.108 -38.2573 -257.621 64.9482 164.818 -151.654 261.698 -184.841 PRESSAVG: 43816500 -36.4683 -43.2115 18.0833 -43.2115 12.0507 40.9058 18.0833 40.9058 0.419372 GPRESSAVG: 43816500 -35.3123 -43.4216 19.8222 -41.11 11.8831 41.7775 16.1685 38.4476 0.419904 TIMING: 43816500 CPU: 11445.9, 0.00851402/step Wall: 11445.9, 0.00851402/step, 14.624 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43816500 1903.1102 10344.3478 6851.5150 80.1057 -67887.6246 -556.1655 0.0000 0.0000 22118.0848 -27146.6265 312.6101 -49264.7113 -26974.6869 311.0407 -239.0953 -226.0511 310682.9668 -7.9994 -7.6698 PRESSURE: 43817000 -253.537 -54.8942 219.076 -54.8942 -553.125 -317.171 219.076 -317.171 -316.946 GPRESSURE: 43817000 -339.313 91.5404 168.987 -189.746 -421.758 -314.473 91.5718 -391.297 -329.559 PRESSAVG: 43817000 -13.307 -48.8393 19.551 -48.8393 33.6568 -21.1658 19.551 -21.1658 -18.3684 GPRESSAVG: 43817000 -13.453 -47.6621 20.5502 -51.2275 32.7622 -22.3728 18.5776 -20.1007 -17.5687 TIMING: 43817000 CPU: 11450.2, 0.00860026/step Wall: 11450.2, 0.00860026/step, 14.7709 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43817000 1845.6262 10404.2425 6900.0917 83.5780 -67716.9859 -830.2615 0.0000 0.0000 22002.8750 -27310.8340 310.9818 -49313.7090 -27131.4024 311.1576 -374.5362 -363.5434 310670.7616 0.6604 0.5802 PRESSURE: 43817500 403.864 1.3561 -209.088 1.3561 -313.864 206.511 -209.088 206.511 -427.496 GPRESSURE: 43817500 392.66 -103.719 -106.156 77.4116 -362.304 352.245 -230.369 6.86311 -314.852 PRESSAVG: 43817500 -44.6868 -34.9192 2.30838 -34.9192 27.9003 -13.7357 2.30838 -13.7357 -22.0858 GPRESSAVG: 43817500 -46.6785 -36.4925 5.21391 -35.0938 26.1936 -14.1406 2.3629 -13.4939 -21.9088 TIMING: 43817500 CPU: 11454.5, 0.00861024/step Wall: 11454.5, 0.00861024/step, 14.7869 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43817500 1918.6918 10516.8238 6870.2876 98.3706 -68006.0328 -662.7482 0.0000 0.0000 21898.6812 -27365.9261 309.5091 -49264.6072 -27191.2895 310.2673 -112.4985 -94.8316 308905.7702 -12.9574 -14.1312 LDB: ============= START OF LOAD BALANCING ============== 11456.5 LDB: ============== END OF LOAD BALANCING =============== 11456.5 LDB: =============== DONE WITH MIGRATION ================ 11456.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11456.8 LDB: Largest compute 98 load 0.039319 is 13.0% of average load 0.301791 LDB: Average compute 0.010307 is 3.4% of average load 0.301791 LDB: TIME 11456.8 LOAD: AVG 0.301791 MAX 0.325874 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11456.8 LOAD: AVG 0.301791 MAX 0.325874 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11456.8 LOAD: AVG 0.301791 MAX 0.31816 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11456.8 LDB: =============== DONE WITH MIGRATION ================ 11456.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43818000 -9.33833 -149.181 -105.852 -149.181 -384.711 255.502 -105.852 255.502 -474.582 GPRESSURE: 43818000 -22.689 -258.33 -135.029 -33.7924 -369.221 120.256 -22.9713 255.32 -470.895 PRESSAVG: 43818000 11.8729 -2.04382 42.7378 -2.04382 19.3769 -6.20199 42.7378 -6.20199 -9.1441 GPRESSAVG: 43818000 9.80062 -1.10951 44.3995 -4.58025 19.5724 -6.4255 42.3346 -5.87597 -9.49052 TIMING: 43818000 CPU: 11458.8, 0.0085458/step Wall: 11458.8, 0.0085458/step, 14.675 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43818000 1839.4886 10347.3969 6828.9095 86.9924 -67889.8850 -689.7568 0.0000 0.0000 22029.0151 -27447.8394 311.3512 -49476.8544 -27277.3850 310.1639 -289.5439 -287.6017 310450.4750 7.3685 6.6275 PRESSURE: 43818500 430.269 252.551 -4.56299 252.551 254.566 482.985 -4.56299 482.985 124.418 GPRESSURE: 43818500 260.727 194.435 49.2489 47.1905 388.509 512.338 -152.298 470.787 182.526 PRESSAVG: 43818500 17.4214 0.724277 14.6302 0.724277 -35.8968 40.7749 14.6302 40.7749 -6.94699 GPRESSAVG: 43818500 19.2824 -0.0349118 13.4205 1.95996 -38.3917 41.4694 11.1212 39.309 -8.23201 TIMING: 43818500 CPU: 11463.1, 0.00857119/step Wall: 11463.1, 0.00857119/step, 14.7175 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43818500 1849.2773 10458.9503 6900.7349 77.5437 -67799.7759 -732.8904 0.0000 0.0000 21818.4614 -27427.6987 308.3753 -49246.1601 -27250.4534 309.5153 269.7511 277.2541 309560.9923 -8.4741 -9.1138 PRESSURE: 43819000 -102.543 185.965 -93.8552 185.965 -377.357 146.101 -93.8552 146.101 213.868 GPRESSURE: 43819000 -119.663 196.782 -47.5294 166.953 -222.751 108.298 -231.328 275.654 194.071 PRESSAVG: 43819000 -23.2117 -27.0651 8.08878 -27.0651 8.30319 10.3109 8.08878 10.3109 22.1229 GPRESSAVG: 43819000 -24.216 -28.485 7.27284 -26.7783 7.67114 11.4646 7.77353 10.4796 21.9378 TIMING: 43819000 CPU: 11467.3, 0.00848141/step Wall: 11467.3, 0.00848141/step, 14.5621 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43819000 1909.1527 10247.6128 6893.8146 80.4190 -67727.9765 -828.7750 0.0000 0.0000 21853.6042 -27572.1483 308.8720 -49425.7525 -27417.4116 309.8419 -88.6772 -49.4474 309937.7437 2.4048 1.7976 LDB: ============= START OF LOAD BALANCING ============== 11470.1 LDB: ============== END OF LOAD BALANCING =============== 11470.1 LDB: =============== DONE WITH MIGRATION ================ 11470.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11470.5 LDB: Largest compute 89 load 0.042481 is 14.1% of average load 0.300678 LDB: Average compute 0.010293 is 3.4% of average load 0.300678 LDB: TIME 11470.5 LOAD: AVG 0.300678 MAX 0.324388 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11470.5 LOAD: AVG 0.300678 MAX 0.324388 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11470.5 LOAD: AVG 0.300678 MAX 0.31704 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11470.5 LDB: =============== DONE WITH MIGRATION ================ 11470.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43819500 70.5197 -394.006 325.552 -394.006 297.313 -595.203 325.552 -595.203 455.117 GPRESSURE: 43819500 42.8081 -579.015 394.156 -546.747 466.215 -434.39 315.343 -643.317 326.629 PRESSAVG: 43819500 -33.3823 -53.7682 -19.4712 -53.7682 88.2183 0.659338 -19.4712 0.659338 -22.8219 GPRESSAVG: 43819500 -34.7675 -55.618 -18.1973 -54.4139 88.2961 0.0595493 -19.054 0.941159 -20.5688 TIMING: 43819500 CPU: 11471.5, 0.00847552/step Wall: 11471.5, 0.00847552/step, 14.5508 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43819500 1903.9193 10323.8297 6883.4564 80.0813 -67863.0177 -683.6671 0.0000 0.0000 21869.3282 -27486.0699 309.0943 -49355.3981 -27318.6974 308.9060 274.3166 278.5509 310976.3913 10.6714 10.9866 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 5.74489 -104.969 413.692 -104.969 -78.4191 279.726 413.692 279.726 -70.3651 GPRESSURE: 43820000 -5.70007 202.784 358.225 -147.868 -100.043 247.727 310.719 137.73 7.08046 PRESSAVG: 43820000 13.8141 -74.4047 -25.3919 -74.4047 46.6967 59.0585 -25.3919 59.0585 -24.8503 GPRESSAVG: 43820000 14.0786 -73.6183 -26.4032 -74.0427 46.9828 58.448 -24.409 58.1844 -26.6438 TIMING: 43820000 CPU: 11475.8, 0.0085117/step Wall: 11475.8, 0.0085117/step, 14.6117 hours remaining, 3850.585938 MB of memory 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 1848.8684 10334.0076 6878.8520 78.7499 -67808.1631 -712.4843 0.0000 0.0000 21834.8863 -27545.2833 308.6075 -49380.1696 -27374.4471 308.8246 -47.6798 -32.8876 309657.0610 11.8868 11.4726 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43820000 PRESSURE: 43820500 664.592 -226.301 571.133 -226.301 178.145 272.044 571.133 272.044 -35.7573 GPRESSURE: 43820500 521.019 -55.2348 460.034 -255.593 140.52 229.198 376.368 284.228 213.444 PRESSAVG: 43820500 -30.7309 35.4689 -9.90875 35.4689 16.9809 49.7078 -9.90875 49.7078 40.2054 GPRESSAVG: 43820500 -31.1008 36.7125 -11.1483 33.6647 16.5887 51.0892 -10.0323 47.675 40.3186 TIMING: 43820500 CPU: 11480, 0.00848705/step Wall: 11480, 0.00848705/step, 14.5683 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43820500 1868.0227 10374.7163 6879.5060 85.1176 -67969.3581 -556.9913 0.0000 0.0000 22123.5693 -27195.4175 312.6876 -49318.9868 -27021.9906 310.3871 268.9934 291.6608 310646.7564 8.8185 8.6022 LDB: ============= START OF LOAD BALANCING ============== 11483.7 LDB: ============== END OF LOAD BALANCING =============== 11483.7 LDB: =============== DONE WITH MIGRATION ================ 11483.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11484 LDB: Largest compute 3237 load 0.040852 is 13.5% of average load 0.301623 LDB: Average compute 0.010297 is 3.4% of average load 0.301623 LDB: TIME 11484 LOAD: AVG 0.301623 MAX 0.329705 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11484.1 LOAD: AVG 0.301623 MAX 0.329705 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11484.1 LOAD: AVG 0.301623 MAX 0.318185 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11484.1 LDB: =============== DONE WITH MIGRATION ================ 11484.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43821000 348.144 64.0325 110.019 64.0325 628.293 -66.5767 110.019 -66.5767 -130.448 GPRESSURE: 43821000 171.942 115.395 43.5005 -86.1357 848.495 42.4266 22.9487 -212.455 -74.6696 PRESSAVG: 43821000 -53.994 5.4553 18.8081 5.4553 20.6731 30.3686 18.8081 30.3686 -8.29551 GPRESSAVG: 43821000 -54.6383 3.43268 19.3604 8.06795 20.8184 29.7773 16.8372 33.0451 -9.62756 TIMING: 43821000 CPU: 11484.3, 0.00850633/step Wall: 11484.3, 0.00850633/step, 14.6002 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43821000 1881.6814 10232.8306 6839.5600 102.3053 -67709.2971 -550.9874 0.0000 0.0000 22170.4208 -27033.4864 313.3498 -49203.9072 -26854.7842 311.7482 281.9964 315.2558 311303.6102 -13.8722 -14.4825 PRESSURE: 43821500 -212.563 -87.1193 -134.853 -87.1193 601.404 -48.9234 -134.853 -48.9234 185.829 GPRESSURE: 43821500 -105.742 135.445 -228.543 22.1588 586.358 -316.904 -49.8801 -172.094 64.2356 PRESSAVG: 43821500 -23.9882 6.23104 -9.7107 6.23104 37.0862 34.0578 -9.7107 34.0578 -3.89101 GPRESSAVG: 43821500 -23.8009 4.64333 -10.5112 7.2125 37.7662 34.3852 -11.0221 35.5092 -4.34824 TIMING: 43821500 CPU: 11488.5, 0.00848076/step Wall: 11488.5, 0.00848076/step, 14.5551 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43821500 1891.3769 10275.8551 6850.5242 76.3144 -67766.1661 -706.4844 0.0000 0.0000 21667.3651 -27711.2149 306.2398 -49378.5800 -27542.5801 309.6854 191.5564 181.6174 310990.3369 3.0690 3.2057 PRESSURE: 43822000 299.105 -87.0399 -153.789 -87.0399 475.432 -48.1278 -153.789 -48.1278 92.5791 GPRESSURE: 43822000 450.904 -70.1258 -149.322 -40.6412 490.479 -161.19 61.9327 89.9727 99.4418 PRESSAVG: 43822000 8.05536 -51.2947 -43.9988 -51.2947 20.4755 -32.8466 -43.9988 -32.8466 49.2078 GPRESSAVG: 43822000 8.11308 -51.7578 -41.3106 -50.9899 21.4642 -31.6809 -43.0133 -33.3593 48.5544 TIMING: 43822000 CPU: 11492.8, 0.00846704/step Wall: 11492.8, 0.00846704/step, 14.5304 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43822000 1828.1044 10281.4498 6946.7353 75.7218 -67749.5295 -699.1156 0.0000 0.0000 21949.5974 -27367.0363 310.2288 -49316.6337 -27193.2514 309.1559 289.0388 346.9416 310334.4076 25.9129 26.0439 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 ============== 11497.6 LDB: Largest compute 2942 load 0.040207 is 13.4% of average load 0.300203 LDB: Average compute 0.010260 is 3.4% of average load 0.300203 LDB: TIME 11497.6 LOAD: AVG 0.300203 MAX 0.322225 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11497.6 LOAD: AVG 0.300203 MAX 0.322225 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11497.6 LOAD: AVG 0.300203 MAX 0.316494 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11497.6 LDB: =============== DONE WITH MIGRATION ================ 11497.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43822500 -275.758 430.843 -189.543 430.843 412.548 79.3239 -189.543 79.3239 -7.68693 GPRESSURE: 43822500 -333.581 461.081 -319.16 319.326 638.275 174.666 -213.995 256.046 -42.5131 PRESSAVG: 43822500 2.08355 27.6724 -0.280599 27.6724 -3.78571 40.9925 -0.280599 40.9925 8.15042 GPRESSAVG: 43822500 3.2639 27.2695 -2.34967 30.7017 -4.46708 41.5834 3.26322 42.8523 5.00586 TIMING: 43822500 CPU: 11497, 0.00847043/step Wall: 11497, 0.00847043/step, 14.535 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43822500 1898.8092 10214.5764 6842.8240 83.9530 -68063.9442 -365.9928 0.0000 0.0000 21966.8620 -27422.9125 310.4728 -49389.7746 -27249.1334 310.1538 43.0345 87.3936 310365.7389 2.1494 1.2676 PRESSURE: 43823000 -253.976 184.773 197.722 184.773 442.005 -508.45 197.722 -508.45 -250.745 GPRESSURE: 43823000 -214.265 436.484 90.9365 220.405 398.529 -351.662 1.50545 -480.88 -197.825 PRESSAVG: 43823000 -45.0454 -20.6934 39.683 -20.6934 69.3299 -30.9801 39.683 -30.9801 4.40248 GPRESSAVG: 43823000 -44.828 -21.8084 39.0955 -21.9829 67.3339 -33.4 37.8706 -32.0962 3.91019 TIMING: 43823000 CPU: 11501.2, 0.00843793/step Wall: 11501.2, 0.00843793/step, 14.4781 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43823000 1860.3583 10416.3529 6875.2491 88.9151 -67733.7345 -654.8046 0.0000 0.0000 21927.2805 -27220.3833 309.9133 -49147.6638 -27052.6658 310.8948 -20.9053 -4.5202 311937.7278 9.5623 8.8054 PRESSURE: 43823500 -280.713 -285.323 -105.594 -285.323 279.187 -39.5806 -105.594 -39.5806 -153.838 GPRESSURE: 43823500 -125.359 -218.9 111.593 -147.764 174.308 -126.666 -17.6732 -60.2236 -167.612 PRESSAVG: 43823500 -71.9514 -2.5166 -26.1726 -2.5166 10.0551 -6.07699 -26.1726 -6.07699 -20.7686 GPRESSAVG: 43823500 -70.8628 -0.707511 -25.1984 -1.43074 10.4043 -3.95723 -24.5196 -7.6765 -21.8042 TIMING: 43823500 CPU: 11505.4, 0.00839072/step Wall: 11505.4, 0.00839072/step, 14.3959 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43823500 1905.4911 10375.2693 6868.0290 92.9413 -67598.3755 -641.4424 0.0000 0.0000 21954.2945 -27043.7926 310.2951 -48998.0871 -26871.6983 310.9916 -51.7880 -39.5543 311066.6649 -27.5550 -27.4209 LDB: ============= START OF LOAD BALANCING ============== 11510.8 LDB: ============== END OF LOAD BALANCING =============== 11510.8 LDB: =============== DONE WITH MIGRATION ================ 11510.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11511.1 LDB: Largest compute 2882 load 0.045182 is 15.1% of average load 0.300102 LDB: Average compute 0.010242 is 3.4% of average load 0.300102 LDB: TIME 11511.1 LOAD: AVG 0.300102 MAX 0.327001 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11511.1 LOAD: AVG 0.300102 MAX 0.327001 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11511.1 LOAD: AVG 0.300102 MAX 0.316525 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11511.1 LDB: =============== DONE WITH MIGRATION ================ 11511.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43824000 -522.675 91.3473 -214.755 91.3473 -667.929 42.4304 -214.755 42.4304 -269.078 GPRESSURE: 43824000 -384.056 23.8969 -331.831 148.014 -713.232 157.345 3.1173 21.3946 -329.426 PRESSAVG: 43824000 -61.9477 56.7853 -71.6857 56.7853 33.717 -32.9337 -71.6857 -32.9337 -26.024 GPRESSAVG: 43824000 -60.4792 56.0577 -73.0647 57.1884 33.1779 -33.7015 -68.4779 -31.1878 -26.0531 TIMING: 43824000 CPU: 11509.6, 0.00847412/step Wall: 11509.6, 0.00847412/step, 14.5378 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43824000 1906.3874 10328.5878 6889.3397 80.8097 -67841.9966 -647.9251 0.0000 0.0000 21741.9075 -27542.8896 307.2933 -49284.7971 -27371.5151 310.5130 -486.5607 -475.5715 312260.0820 -18.0849 -17.7848 PRESSURE: 43824500 302.629 -232.422 76.0775 -232.422 70.2797 -230.346 76.0775 -230.346 42.9059 GPRESSURE: 43824500 274.774 -260.497 8.46242 -177.449 68.0851 -270.678 -95.7236 -161.796 103.83 PRESSAVG: 43824500 -30.9885 -9.1557 -4.61673 -9.1557 23.213 -34.2448 -4.61673 -34.2448 36.1473 GPRESSAVG: 43824500 -32.0139 -9.21941 -3.37248 -7.28943 22.0357 -33.7214 -5.94252 -36.6638 37.3754 TIMING: 43824500 CPU: 11513.9, 0.00845933/step Wall: 11513.9, 0.00845933/step, 14.5113 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43824500 1907.2779 10439.0533 6838.0811 83.7655 -67827.2207 -617.5100 0.0000 0.0000 21868.7039 -27307.8491 309.0854 -49176.5529 -27139.3650 310.0665 138.6050 148.8965 311316.3983 9.4573 9.1324 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 -256.971 -318.19 -194.235 -318.19 -350.502 -180.896 -194.235 -180.896 -719.646 GPRESSURE: 43825000 -237.149 -178.29 -11.8887 -225.485 -301.757 -194.02 -130.251 -159.326 -725.646 PRESSAVG: 43825000 -69.8669 -13.313 1.83747 -13.313 53.5604 -29.6158 1.83747 -29.6158 -35.9738 GPRESSAVG: 43825000 -73.5317 -12.9305 2.16344 -12.0812 54.5923 -29.7609 2.08318 -29.1828 -35.5317 TIMING: 43825000 CPU: 11518.2, 0.00860905/step Wall: 11518.2, 0.00860905/step, 14.7669 hours remaining, 3850.585938 MB of memory 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 1880.7684 10157.2435 6838.3540 86.0377 -67944.9987 -586.8189 0.0000 0.0000 21940.3308 -27629.0832 310.0978 -49569.4140 -27450.2007 309.3636 -442.3733 -421.5171 311926.5405 -17.4268 -18.1571 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43825000 PRESSURE: 43825500 -16.9192 286.807 -199.486 286.807 -665.558 29.5522 -199.486 29.5522 -340.498 GPRESSURE: 43825500 -120.542 180.933 -142.53 278.091 -561.111 -62.8588 -73.493 157.162 -321.916 PRESSAVG: 43825500 -60.4677 22.7915 14.6217 22.7915 43.9309 -43.255 14.6217 -43.255 14.9584 GPRESSAVG: 43825500 -59.1865 21.3183 13.2437 21.8819 43.2892 -43.1797 16.7985 -42.3334 15.6001 TIMING: 43825500 CPU: 11522.4, 0.00850669/step Wall: 11522.4, 0.00850669/step, 14.5902 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43825500 1885.5633 10292.6737 6877.2340 82.4768 -67707.8951 -839.7730 0.0000 0.0000 21935.0907 -27474.6295 310.0237 -49409.7202 -27299.0016 309.0074 -340.9918 -334.5230 311690.2110 -0.5261 -0.0990 LDB: ============= START OF LOAD BALANCING ============== 11524.4 LDB: ============== END OF LOAD BALANCING =============== 11524.4 LDB: =============== DONE WITH MIGRATION ================ 11524.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11524.8 LDB: Largest compute 98 load 0.042059 is 14.0% of average load 0.300419 LDB: Average compute 0.010245 is 3.4% of average load 0.300419 LDB: TIME 11524.8 LOAD: AVG 0.300419 MAX 0.331639 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11524.8 LOAD: AVG 0.300419 MAX 0.331639 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11524.8 LOAD: AVG 0.300419 MAX 0.316814 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11524.8 LDB: =============== DONE WITH MIGRATION ================ 11524.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43826000 239.406 150.238 394.61 150.238 264.13 14.8345 394.61 14.8345 -39.3429 GPRESSURE: 43826000 194.823 -34.1189 402.574 85.6342 287.08 19.7743 413.877 70.0899 30.3083 PRESSAVG: 43826000 -37.6485 48.7883 58.275 48.7883 23.8671 -52.3047 58.275 -52.3047 2.61748 GPRESSAVG: 43826000 -37.9134 50.4331 57.9244 49.0506 23.0896 -52.8903 57.1206 -53.6089 3.37465 TIMING: 43826000 CPU: 11526.7, 0.00848487/step Wall: 11526.7, 0.00848486/step, 14.5515 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43826000 1855.7366 10354.4532 6887.3120 80.3031 -67985.5755 -643.6429 0.0000 0.0000 21942.4274 -27508.9861 310.1274 -49451.4135 -27336.8022 309.1698 154.7312 170.7373 310139.0860 -3.7213 -3.8164 PRESSURE: 43826500 -67.2067 -50.0652 -88.3513 -50.0652 -111.295 4.78084 -88.3513 4.78084 -15.4251 GPRESSURE: 43826500 -42.7759 36.6014 -13.2359 -46.3526 -22.8868 -145.88 -129.363 -60.6645 -97.2633 PRESSAVG: 43826500 -49.698 11.166 111.279 11.166 111.431 -3.51897 111.279 -3.51897 -29.0057 GPRESSAVG: 43826500 -50.0487 13.2116 113.219 8.70938 111.778 -0.879614 111.802 -7.29448 -29.7069 TIMING: 43826500 CPU: 11530.9, 0.00850189/step Wall: 11530.9, 0.00850189/step, 14.5796 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43826500 1897.9812 10377.5973 6874.6614 102.1270 -67584.1438 -840.9679 0.0000 0.0000 21721.5221 -27451.2227 307.0052 -49172.7447 -27277.7268 309.0968 -64.6422 -54.3087 310655.2788 10.9091 10.6740 PRESSURE: 43827000 -348.356 85.8918 287.666 85.8918 44.3006 108.538 287.666 108.538 539.528 GPRESSURE: 43827000 -156.072 173.341 515.364 -117.977 98.2589 -76.9508 344.486 167.056 382.326 PRESSAVG: 43827000 -48.179 -99.6771 95.658 -99.6771 60.0926 12.1888 95.658 12.1888 37.2458 GPRESSAVG: 43827000 -50.3188 -100.577 95.9348 -95.0646 60.2767 12.6734 94.1019 11.2775 38.7134 TIMING: 43827000 CPU: 11535.2, 0.00851306/step Wall: 11535.2, 0.00851306/step, 14.5975 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43827000 1822.8978 10332.5705 6846.4822 73.7230 -67566.5845 -812.2257 0.0000 0.0000 21939.4162 -27363.7205 310.0849 -49303.1367 -27189.5686 309.4303 78.4909 108.1710 310392.4771 16.3865 16.2237 LDB: ============= START OF LOAD BALANCING ============== 11538 LDB: ============== END OF LOAD BALANCING =============== 11538 LDB: =============== DONE WITH MIGRATION ================ 11538 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11538.3 LDB: Largest compute 130 load 0.040457 is 13.4% of average load 0.301839 LDB: Average compute 0.010291 is 3.4% of average load 0.301839 LDB: TIME 11538.3 LOAD: AVG 0.301839 MAX 0.328716 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11538.3 LOAD: AVG 0.301839 MAX 0.328716 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11538.3 LOAD: AVG 0.301839 MAX 0.318429 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11538.4 LDB: =============== DONE WITH MIGRATION ================ 11538.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43827500 93.7127 22.0625 -201.519 22.0625 -492.05 240.413 -201.519 240.413 -487.42 GPRESSURE: 43827500 132.503 -171.604 -259.612 35.9612 -491.072 253.084 -218.449 182.093 -493.271 PRESSAVG: 43827500 -92.8872 -40.6037 9.7772 -40.6037 51.7464 -11.5123 9.7772 -11.5123 30.1324 GPRESSAVG: 43827500 -92.7837 -39.9334 10.5901 -42.3343 50.4487 -12.539 8.2298 -14.9005 30.9697 TIMING: 43827500 CPU: 11539.4, 0.00849022/step Wall: 11539.4, 0.00849022/step, 14.5572 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43827500 1839.5375 10379.6977 6808.7071 78.2204 -67435.7660 -870.4645 0.0000 0.0000 22069.7305 -27130.3372 311.9267 -49200.0677 -26957.9226 310.8921 -295.2522 -283.9467 310826.2095 -3.6694 -3.7884 PRESSURE: 43828000 185.571 229.993 389.146 229.993 233.294 18.8112 389.146 18.8112 -171.58 GPRESSURE: 43828000 220.426 337.61 426.368 30.6659 262.845 -10.6891 326.418 82.8291 -230.745 PRESSAVG: 43828000 3.87621 -43.8927 38.1494 -43.8927 27.0999 1.49133 38.1494 1.49133 5.95553 GPRESSAVG: 43828000 2.433 -42.731 35.7445 -44.3297 26.5382 2.16172 41.033 2.22399 4.81751 TIMING: 43828000 CPU: 11543.7, 0.00849019/step Wall: 11543.7, 0.00849019/step, 14.556 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43828000 1896.6917 10314.9147 6830.2257 75.8622 -67696.0048 -709.6742 0.0000 0.0000 22011.2607 -27276.7240 311.1003 -49287.9847 -27113.6014 310.7746 82.4285 84.1753 309385.3175 12.3106 11.2629 PRESSURE: 43828500 269.712 -22.7077 152.109 -22.7077 267.253 -80.3491 152.109 -80.3491 -110.777 GPRESSURE: 43828500 85.4256 27.9531 107.003 -105.488 408.193 27.2467 241.261 -54.8373 -48.2059 PRESSAVG: 43828500 38.0675 -65.6648 85.7187 -65.6648 17.155 7.65243 85.7187 7.65243 3.30941 GPRESSAVG: 43828500 37.0634 -65.3064 86.2465 -65.8008 19.1745 8.50713 82.7869 7.10548 4.48274 TIMING: 43828500 CPU: 11547.9, 0.00844548/step Wall: 11547.9, 0.00844548/step, 14.4781 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43828500 1899.2447 10446.7796 6831.8035 83.0672 -67800.9906 -743.5879 0.0000 0.0000 21937.2553 -27346.4282 310.0543 -49283.6835 -27174.2649 310.7333 142.0629 148.4709 308902.6357 19.5106 20.2402 LDB: ============= START OF LOAD BALANCING ============== 11551.6 LDB: ============== END OF LOAD BALANCING =============== 11551.6 LDB: =============== DONE WITH MIGRATION ================ 11551.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11551.9 LDB: Largest compute 2865 load 0.041650 is 13.8% of average load 0.301995 LDB: Average compute 0.010310 is 3.4% of average load 0.301995 LDB: TIME 11551.9 LOAD: AVG 0.301995 MAX 0.3291 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11551.9 LOAD: AVG 0.301995 MAX 0.3291 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11551.9 LOAD: AVG 0.301995 MAX 0.318089 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11551.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11551.9 PRESSURE: 43829000 -40.4859 -158.326 -339.193 -158.326 256.34 -52.7843 -339.193 -52.7843 111.873 GPRESSURE: 43829000 99.439 -79.6087 -266.252 -163.686 195.878 68.8812 -235.167 -61.5079 61.1413 PRESSAVG: 43829000 -20.0457 -55.6864 38.6478 -55.6864 34.3631 10.783 38.6478 10.783 -9.53613 GPRESSAVG: 43829000 -20.5484 -55.5538 36.0698 -54.5628 33.4898 10.7935 39.7954 12.399 -10.5236 TIMING: 43829000 CPU: 11552.1, 0.00850536/step Wall: 11552.1, 0.00850536/step, 14.5796 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43829000 1884.7041 10298.4289 6861.8066 91.5368 -67761.1958 -701.2561 0.0000 0.0000 22069.1793 -27256.7962 311.9189 -49325.9754 -27075.8161 310.9536 109.2422 118.8195 310375.7249 1.5938 0.8059 PRESSURE: 43829500 -383.499 -56.5937 32.4056 -56.5937 -180.463 11.0298 32.4056 11.0298 -13.534 GPRESSURE: 43829500 -422.143 -24.7547 3.16359 144.809 -230.474 13.2128 -216.399 -201.963 98.6481 PRESSAVG: 43829500 57.9366 12.8565 -8.80886 12.8565 -30.6963 49.2203 -8.80886 49.2203 -23.3398 GPRESSAVG: 43829500 55.4085 13.8507 -7.45675 10.9736 -30.2123 51.2119 -7.81747 48.8789 -22.3779 TIMING: 43829500 CPU: 11556.4, 0.00847185/step Wall: 11556.4, 0.00847185/step, 14.521 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43829500 1946.4321 10258.5644 6830.5650 75.3208 -67748.5383 -722.2842 0.0000 0.0000 22159.7160 -27200.2243 313.1985 -49359.9403 -27019.7898 311.8122 -192.4986 -184.6563 311251.2627 1.3001 0.9394 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 -583.079 -23.0843 -191.192 -23.0843 -605.365 232.193 -191.192 232.193 -89.1093 GPRESSURE: 43830000 -295.81 -145.335 -182.314 -182.237 -620.968 271.926 -105.685 28.7016 -266.694 PRESSAVG: 43830000 -59.5462 56.505 41.6638 56.505 34.9959 26.8664 41.6638 26.8664 4.1067 GPRESSAVG: 43830000 -58.1154 56.827 41.5403 56.6132 35.2779 28.7392 42.3865 27.7423 2.59132 TIMING: 43830000 CPU: 11560.7, 0.00855664/step Wall: 11560.7, 0.00855665/step, 14.6651 hours remaining, 3850.585938 MB of memory 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 1875.5587 10220.4473 6821.7626 89.8972 -67671.6100 -793.1804 0.0000 0.0000 21918.6114 -27538.5133 309.7908 -49457.1247 -27353.3979 309.8650 -425.8512 -394.4908 310410.3250 -6.8145 -6.7488 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43830000 LDB: ============= START OF LOAD BALANCING ============== 11565.2 LDB: ============== END OF LOAD BALANCING =============== 11565.2 LDB: =============== DONE WITH MIGRATION ================ 11565.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11565.6 LDB: Largest compute 89 load 0.040777 is 13.5% of average load 0.302476 LDB: Average compute 0.010305 is 3.4% of average load 0.302476 LDB: TIME 11565.6 LOAD: AVG 0.302476 MAX 0.328694 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11565.6 LOAD: AVG 0.302476 MAX 0.328694 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11565.6 LOAD: AVG 0.302476 MAX 0.319086 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11565.6 LDB: =============== DONE WITH MIGRATION ================ 11565.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43830500 -77.0683 94.745 188.161 94.745 23.2447 -262.837 188.161 -262.837 -126.754 GPRESSURE: 43830500 14.8795 113.021 257.771 -72.8282 86.3521 -54.0766 194.868 -106.341 -210.622 PRESSAVG: 43830500 -16.8187 -61.9014 -12.8594 -61.9014 43.1931 18.8609 -12.8594 18.8609 18.5106 GPRESSAVG: 43830500 -15.1468 -61.7462 -12.4041 -60.9188 43.7175 18.5874 -13.6729 18.8297 17.9932 TIMING: 43830500 CPU: 11565, 0.00859525/step Wall: 11565, 0.00859525/step, 14.7301 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43830500 1886.6082 10328.0460 6792.7647 87.1805 -67725.7500 -700.7386 0.0000 0.0000 21767.8647 -27564.0245 307.6602 -49331.8892 -27382.6946 309.3221 -60.1926 -36.4636 310304.3761 14.9616 15.5213 PRESSURE: 43831000 442.179 -156.302 198.523 -156.302 343.86 16.8932 198.523 16.8932 -47.4218 GPRESSURE: 43831000 320.633 -155.316 63.3486 -205.173 458.499 7.7803 127.917 186.2 81.0376 PRESSAVG: 43831000 -25.1658 -3.16428 -26.5746 -3.16428 76.325 56.9318 -26.5746 56.9318 4.02071 GPRESSAVG: 43831000 -24.4639 -1.60261 -26.9814 -0.107556 76.3445 54.4855 -27.8964 56.666 5.70715 TIMING: 43831000 CPU: 11569.2, 0.00847208/step Wall: 11569.2, 0.00847208/step, 14.5178 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43831000 1867.7978 10330.4264 6812.1012 79.1750 -67975.7421 -529.1488 0.0000 0.0000 21860.6853 -27554.7052 308.9721 -49415.3905 -27377.8277 308.4260 246.2056 286.7232 310642.5065 18.3933 19.1959 PRESSURE: 43831500 -268.722 48.1305 42.4973 48.1305 269.899 -150.87 42.4973 -150.87 85.122 GPRESSURE: 43831500 -220.5 -29.0342 125.015 41.4782 261.972 -26.5994 54.6436 -87.4159 38.9133 PRESSAVG: 43831500 -5.60264 -61.111 -57.1411 -61.111 -6.82436 -20.3321 -57.1411 -20.3321 -27.8674 GPRESSAVG: 43831500 -4.07736 -59.6267 -55.7434 -60.8132 -6.23318 -20.5208 -57.4974 -18.1915 -28.4368 TIMING: 43831500 CPU: 11573.4, 0.00847825/step Wall: 11573.4, 0.00847825/step, 14.5273 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43831500 1893.4735 10264.4626 6890.0154 73.6483 -67746.9952 -572.2595 0.0000 0.0000 21963.0112 -27234.6438 310.4183 -49197.6549 -27057.5036 309.9237 28.7663 26.7953 311285.1148 -13.4315 -12.9158 LDB: ============= START OF LOAD BALANCING ============== 11578.8 LDB: ============== END OF LOAD BALANCING =============== 11578.8 LDB: =============== DONE WITH MIGRATION ================ 11578.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11579.2 LDB: Largest compute 2882 load 0.041980 is 13.9% of average load 0.301075 LDB: Average compute 0.010235 is 3.4% of average load 0.301075 LDB: TIME 11579.2 LOAD: AVG 0.301075 MAX 0.325977 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11579.2 LOAD: AVG 0.301075 MAX 0.325977 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11579.2 LOAD: AVG 0.301075 MAX 0.317559 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11579.2 LDB: =============== DONE WITH MIGRATION ================ 11579.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43832000 129.108 -34.7769 372.278 -34.7769 -150.397 -165.201 372.278 -165.201 776.649 GPRESSURE: 43832000 158.965 -42.6723 370.258 -159.668 -82.3826 -105.521 253.809 -37.2624 720.141 PRESSAVG: 43832000 -19.8627 -10.5163 -47.6257 -10.5163 14.3089 26.6953 -47.6257 26.6953 7.85754 GPRESSAVG: 43832000 -20.455 -9.81397 -47.6481 -10.2787 13.067 25.9269 -45.7622 24.7276 8.84723 TIMING: 43832000 CPU: 11577.7, 0.00853399/step Wall: 11577.7, 0.00853399/step, 14.6216 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43832000 1791.3673 10413.8563 6850.9834 87.9030 -67548.1583 -740.2982 0.0000 0.0000 21841.6571 -27302.6893 308.7032 -49144.3464 -27136.6487 309.7228 251.7867 265.5747 310661.1681 0.7679 0.4864 PRESSURE: 43832500 541.315 -425.153 -105.313 -425.153 406.643 -162.689 -105.313 -162.689 -92.8198 GPRESSURE: 43832500 658.734 -441.653 -102.258 -437.919 364.616 -77.4214 -419.79 50.2832 -126.306 PRESSAVG: 43832500 -25.4133 6.90764 11.972 6.90764 30.6488 -47.4176 11.972 -47.4176 11.532 GPRESSAVG: 43832500 -24.3168 7.40059 12.6598 7.38029 31.0234 -47.3119 10.4809 -47.1525 10.327 TIMING: 43832500 CPU: 11582, 0.00850195/step Wall: 11582, 0.00850195/step, 14.5655 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43832500 1899.7832 10267.5360 6835.6390 76.6205 -67578.7634 -828.7615 0.0000 0.0000 21834.9094 -27493.0368 308.6078 -49327.9462 -27321.7827 309.7875 285.0463 299.0149 310066.7425 5.5892 5.6779 PRESSURE: 43833000 -164.634 195.493 -130.863 195.493 408.218 -279.428 -130.863 -279.428 14.2811 GPRESSURE: 43833000 -93.1612 268.009 -91.7954 175.569 225.657 -201.811 -97.7765 -458.401 139.222 PRESSAVG: 43833000 43.3515 37.1688 -31.3172 37.1688 -3.28258 -53.7521 -31.3172 -53.7521 11.831 GPRESSAVG: 43833000 43.5027 39.8223 -30.4479 35.5629 -4.10158 -55.3853 -30.8924 -51.8538 11.169 TIMING: 43833000 CPU: 11586.2, 0.00851729/step Wall: 11586.2, 0.00851729/step, 14.5906 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43833000 1884.7186 10405.1751 6828.8039 83.6514 -67869.0767 -626.7707 0.0000 0.0000 21783.1334 -27510.3649 307.8760 -49293.4983 -27338.4609 309.8807 85.9550 90.5725 310476.4990 17.3000 16.8567 PRESSURE: 43833500 -40.346 -56.8346 -116.925 -56.8346 83.0565 173.033 -116.925 173.033 423.813 GPRESSURE: 43833500 25.4197 -144.58 -93.4184 117.238 154.187 363.704 -298.346 185.354 313.841 PRESSAVG: 43833500 -20.8975 -9.32673 70.1698 -9.32673 0.199906 12.5383 70.1698 12.5383 38.5408 GPRESSAVG: 43833500 -20.577 -9.30657 69.1502 -8.35494 -1.82974 12.9057 68.2935 12.6164 37.8602 TIMING: 43833500 CPU: 11590.5, 0.00858424/step Wall: 11590.5, 0.00858424/step, 14.7041 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43833500 1827.8807 10348.6339 6872.6142 80.2187 -68068.3833 -607.6704 0.0000 0.0000 21962.3128 -27584.3934 310.4085 -49546.7062 -27425.7326 308.9699 155.5080 164.4825 308057.4656 5.9477 5.1512 LDB: ============= START OF LOAD BALANCING ============== 11592.5 LDB: ============== END OF LOAD BALANCING =============== 11592.5 LDB: =============== DONE WITH MIGRATION ================ 11592.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11592.8 LDB: Largest compute 98 load 0.040578 is 13.4% of average load 0.301987 LDB: Average compute 0.010323 is 3.4% of average load 0.301987 LDB: TIME 11592.8 LOAD: AVG 0.301987 MAX 0.338265 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11592.8 LOAD: AVG 0.301987 MAX 0.338265 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11592.8 LOAD: AVG 0.301987 MAX 0.31847 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11592.8 LDB: =============== DONE WITH MIGRATION ================ 11592.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43834000 -431.928 -175.481 60.375 -175.481 -282.935 -150.772 60.375 -150.772 301.69 GPRESSURE: 43834000 -408.541 2.64778 22.1869 -308.009 -77.3977 -0.968884 -101.047 -219.377 117.083 PRESSAVG: 43834000 -43.348 -5.64607 61.6708 -5.64607 29.6485 94.1428 61.6708 94.1428 10.0237 GPRESSAVG: 43834000 -43.879 -4.92225 60.8837 -7.18295 31.489 95.5074 61.2234 93.9402 9.89402 TIMING: 43834000 CPU: 11594.8, 0.00852665/step Wall: 11594.8, 0.00852665/step, 14.6043 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43834000 1903.2282 10318.5276 6807.0292 103.4983 -67985.1980 -580.3723 0.0000 0.0000 21900.1138 -27533.1731 309.5294 -49433.2869 -27355.4222 309.0038 -137.7243 -122.9519 310783.1628 -1.2253 -0.8320 PRESSURE: 43834500 -693.11 -54.6622 -81.9508 -54.6622 -66.2069 -412.242 -81.9508 -412.242 -110.23 GPRESSURE: 43834500 -517.541 97.8602 -81.4621 -190.93 -143.483 -398.087 -25.004 -328.209 -130.898 PRESSAVG: 43834500 -38.2589 21.7682 50.7384 21.7682 66.3975 -51.506 50.7384 -51.506 60.1371 GPRESSAVG: 43834500 -37.9936 21.0329 49.0114 19.6447 63.8161 -51.0149 52.2072 -50.4806 60.7493 TIMING: 43834500 CPU: 11599, 0.00849534/step Wall: 11599, 0.00849534/step, 14.5494 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43834500 1902.2133 10419.5661 6910.9644 76.0742 -68202.7828 -550.2237 0.0000 0.0000 21866.7035 -27577.4850 309.0572 -49444.1885 -27403.0918 309.0060 -289.8488 -263.9740 309447.6005 29.4253 28.8573 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 275.038 -96.5345 -7.01843 -96.5345 175.704 197.843 -7.01843 197.843 72.12 GPRESSURE: 43835000 356.237 -101.233 30.2506 -49.2601 100.792 137.83 -7.25321 203.872 164.56 PRESSAVG: 43835000 -35.4379 41.8851 61.8858 41.8851 24.3434 -29.9345 61.8858 -29.9345 -3.2466 GPRESSAVG: 43835000 -34.8173 43.6097 62.4535 42.8699 23.5059 -28.4773 59.4273 -31.0533 -3.87375 TIMING: 43835000 CPU: 11603.3, 0.00861484/step Wall: 11603.3, 0.00861484/step, 14.7529 hours remaining, 3850.585938 MB of memory 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 1911.6642 10286.5216 6824.5001 93.6082 -67963.6440 -581.6660 0.0000 0.0000 21817.5226 -27611.4932 308.3621 -49429.0159 -27439.7901 310.0461 174.2873 207.1965 310412.0718 -4.7804 -5.0617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43835000 LDB: ============= START OF LOAD BALANCING ============== 11606.2 LDB: ============== END OF LOAD BALANCING =============== 11606.2 LDB: =============== DONE WITH MIGRATION ================ 11606.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11606.5 LDB: Largest compute 128 load 0.040619 is 13.5% of average load 0.301689 LDB: Average compute 0.010280 is 3.4% of average load 0.301689 LDB: TIME 11606.5 LOAD: AVG 0.301689 MAX 0.335118 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11606.5 LOAD: AVG 0.301689 MAX 0.335118 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11606.5 LOAD: AVG 0.301689 MAX 0.317686 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11606.5 LDB: =============== DONE WITH MIGRATION ================ 11606.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43835500 143.874 -34.9697 375.213 -34.9697 76.5736 -159.373 375.213 -159.373 504.628 GPRESSURE: 43835500 117.378 -188.692 383.901 -54.4577 164.295 21.4627 392.163 -295.174 498.155 PRESSAVG: 43835500 -10.8979 -36.3781 -53.5372 -36.3781 -0.0704819 -17.1437 -53.5372 -17.1437 -41.8231 GPRESSAVG: 43835500 -9.83836 -36.1765 -54.2886 -37.7995 0.674338 -17.7842 -53.501 -15.9662 -42.8689 TIMING: 43835500 CPU: 11607.6, 0.00850419/step Wall: 11607.6, 0.00850419/step, 14.5623 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43835500 1803.0708 10353.0348 6847.8750 79.8553 -67833.9287 -651.8740 0.0000 0.0000 21967.9470 -27434.0198 310.4881 -49401.9668 -27253.4189 308.6252 241.6917 259.9430 309919.3137 -17.5972 -17.3443 PRESSURE: 43836000 -562.499 -418.473 469.826 -418.473 61.7804 -173.462 469.826 -173.462 -214.463 GPRESSURE: 43836000 -475.591 -426.357 465.447 -390.203 174.523 -262.744 232.994 -91.021 -280.683 PRESSAVG: 43836000 -25.3278 -33.3777 55.2707 -33.3777 21.4886 -7.86599 55.2707 -7.86599 1.059 GPRESSAVG: 43836000 -24.6491 -31.519 54.4231 -32.0304 20.6647 -7.39829 56.6165 -6.9023 2.78492 TIMING: 43836000 CPU: 11611.8, 0.00848762/step Wall: 11611.8, 0.00848762/step, 14.5327 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43836000 1815.5160 10406.9146 6837.8718 77.6714 -68090.5943 -706.4349 0.0000 0.0000 21869.2613 -27789.7940 309.0933 -49659.0554 -27625.3970 308.8004 -238.3937 -193.9172 310264.7912 -0.9267 -0.3998 PRESSURE: 43836500 276.332 -418.346 360.435 -418.346 -27.1311 67.0946 360.435 67.0946 32.077 GPRESSURE: 43836500 206.865 -201.384 203.767 -414.328 83.158 146.106 494.965 71.403 70.6318 PRESSAVG: 43836500 -40.5553 -43.1462 36.5991 -43.1462 71.1765 -112.37 36.5991 -112.37 -12.7244 GPRESSAVG: 43836500 -40.6117 -43.8898 36.9532 -40.7545 72.3582 -113.806 36.3465 -112.555 -12.2676 TIMING: 43836500 CPU: 11616.1, 0.00857256/step Wall: 11616.1, 0.00857256/step, 14.6769 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43836500 1866.9948 10282.5263 6832.1694 94.8020 -67981.2606 -685.4964 0.0000 0.0000 22002.8672 -27587.3972 310.9817 -49590.2645 -27414.9572 308.6442 93.7593 120.2183 308980.3759 5.9656 6.4930 LDB: ============= START OF LOAD BALANCING ============== 11619.8 LDB: ============== END OF LOAD BALANCING =============== 11619.8 LDB: =============== DONE WITH MIGRATION ================ 11619.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11620.1 LDB: Largest compute 98 load 0.040496 is 13.4% of average load 0.302014 LDB: Average compute 0.010309 is 3.4% of average load 0.302014 LDB: TIME 11620.1 LOAD: AVG 0.302014 MAX 0.324542 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11620.1 LOAD: AVG 0.302014 MAX 0.324542 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11620.1 LOAD: AVG 0.302014 MAX 0.318154 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11620.1 LDB: =============== DONE WITH MIGRATION ================ 11620.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43837000 30.7015 134.82 -654.888 134.82 557.126 228.07 -654.888 228.07 -195.225 GPRESSURE: 43837000 155.187 207.807 -569.533 263.822 582.324 213.455 -405.735 193.734 -282.726 PRESSAVG: 43837000 -34.7843 -19.7742 6.54014 -19.7742 50.1096 -44.2543 6.54014 -44.2543 -5.71165 GPRESSAVG: 43837000 -34.744 -18.9429 6.97941 -20.4419 50.7165 -44.7407 5.19817 -42.9192 -6.87558 TIMING: 43837000 CPU: 11620.4, 0.00854571/step Wall: 11620.4, 0.00854571/step, 14.6298 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43837000 1901.4634 10386.5609 6850.2382 84.5627 -68051.8155 -615.7806 0.0000 0.0000 21730.2480 -27714.5228 307.1285 -49444.7708 -27553.4871 308.6210 130.8677 151.5951 309178.5953 3.2045 3.0323 PRESSURE: 43837500 188.578 -178.273 85.4229 -178.273 224.97 -76.6256 85.4229 -76.6256 890.993 GPRESSURE: 43837500 279.554 -130.526 -10.7648 -97.5539 285.171 -143.311 -135.578 -164.945 859.525 PRESSAVG: 43837500 -19.8548 2.44377 55.9222 2.44377 75.0002 -42.6948 55.9222 -42.6948 16.3345 GPRESSAVG: 43837500 -20.7921 -0.264443 55.4173 2.9777 74.3726 -43.5233 55.9286 -43.6716 16.501 TIMING: 43837500 CPU: 11624.6, 0.00851167/step Wall: 11624.6, 0.00851167/step, 14.5703 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43837500 1834.1068 10235.4989 6960.3406 83.3942 -67976.4971 -538.1446 0.0000 0.0000 21886.7259 -27514.5754 309.3402 -49401.3012 -27346.0419 309.4203 434.8469 474.7499 310295.1780 23.8266 23.3605 PRESSURE: 43838000 125.89 204.24 45.801 204.24 574.46 -366.476 45.801 -366.476 2.91609 GPRESSURE: 43838000 40.6287 282.507 211.647 -4.3315 643.522 -263.708 238.783 -385.576 68.0628 PRESSAVG: 43838000 -76.9693 23.3022 -23.5391 23.3022 63.5543 -92.8338 -23.5391 -92.8338 -18.9784 GPRESSAVG: 43838000 -76.3767 24.8811 -24.6649 23.4294 63.9921 -92.2138 -23.8085 -94.3364 -17.9669 TIMING: 43838000 CPU: 11628.9, 0.00859402/step Wall: 11628.9, 0.00859402/step, 14.7101 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43838000 1848.1152 10325.2901 6812.3687 81.7703 -67831.0947 -607.5247 0.0000 0.0000 21666.8684 -27704.2066 306.2328 -49371.0751 -27539.8583 308.3565 234.4220 250.7377 311910.0925 -10.7978 -10.1171 LDB: ============= START OF LOAD BALANCING ============== 11633.5 LDB: ============== END OF LOAD BALANCING =============== 11633.5 LDB: =============== DONE WITH MIGRATION ================ 11633.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11633.8 LDB: Largest compute 3235 load 0.042042 is 14.0% of average load 0.300814 LDB: Average compute 0.010234 is 3.4% of average load 0.300814 LDB: TIME 11633.8 LOAD: AVG 0.300814 MAX 0.325773 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11633.8 LOAD: AVG 0.300814 MAX 0.325773 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11633.8 LOAD: AVG 0.300814 MAX 0.317333 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11633.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11633.8 PRESSURE: 43838500 -267.305 -117.017 131.98 -117.017 -362.183 74.0007 131.98 74.0007 -781.321 GPRESSURE: 43838500 -241.773 -245.531 90.3305 -140.121 -377.762 39.9064 64.7457 29.1214 -712.494 PRESSAVG: 43838500 -49.285 -27.3753 -19.0636 -27.3753 -33.748 -79.2372 -19.0636 -79.2372 -35.5024 GPRESSAVG: 43838500 -49.3819 -30.0117 -20.4696 -25.6728 -30.5838 -79.9569 -20.7606 -78.8957 -35.1803 TIMING: 43838500 CPU: 11633.2, 0.00854995/step Wall: 11633.2, 0.00854995/step, 14.6335 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43838500 1885.6327 10185.1339 6822.0749 70.1975 -67788.6141 -640.6625 0.0000 0.0000 21972.4982 -27493.7395 310.5524 -49466.2376 -27323.8348 308.2640 -470.2698 -444.0094 311975.7790 -39.5118 -38.3820 PRESSURE: 43839000 266.672 254.868 106.949 254.868 -2.76984 -82.5144 106.949 -82.5144 6.17287 GPRESSURE: 43839000 213.412 408.781 254.16 174.893 47.2667 -40.7426 -127.669 122.402 29.6921 PRESSAVG: 43839000 39.2373 -27.4347 1.40189 -27.4347 7.44868 -26.0174 1.40189 -26.0174 6.26508 GPRESSAVG: 43839000 40.1708 -27.8017 2.14853 -26.7201 7.35735 -25.4059 1.21931 -25.9921 7.71973 TIMING: 43839000 CPU: 11637.4, 0.00847929/step Wall: 11637.4, 0.00847929/step, 14.5114 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43839000 1865.8852 10429.6882 6901.1419 86.2935 -68128.1270 -497.1611 0.0000 0.0000 21709.2700 -27633.0094 306.8320 -49342.2793 -27467.7541 308.7515 90.0249 96.7903 309832.5978 17.6504 18.4160 PRESSURE: 43839500 -990.664 -97.5627 178.983 -97.5627 -482.782 -303.886 178.983 -303.886 363.95 GPRESSURE: 43839500 -1000.74 -285.091 105.671 31.1637 -373.487 -304.744 230.371 -225.373 305.962 PRESSAVG: 43839500 48.1761 -40.0471 13.2574 -40.0471 -15.2286 23.4639 13.2574 23.4639 -16.5386 GPRESSAVG: 43839500 48.3536 -40.3873 13.1053 -41.0936 -13.6552 25.682 11.3857 22.9813 -16.6759 TIMING: 43839500 CPU: 11641.7, 0.0084581/step Wall: 11641.7, 0.0084581/step, 14.4739 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43839500 1910.0434 10300.8158 6861.0993 81.5364 -67879.9596 -696.2499 0.0000 0.0000 21889.6433 -27533.0712 309.3814 -49422.7146 -27361.7999 309.8430 -369.8316 -356.0871 310162.4096 5.4696 6.0075 LDB: ============= START OF LOAD BALANCING ============== 11647 LDB: ============== END OF LOAD BALANCING =============== 11647 LDB: =============== DONE WITH MIGRATION ================ 11647 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11647.4 LDB: Largest compute 3054 load 0.040178 is 13.3% of average load 0.301980 LDB: Average compute 0.010301 is 3.4% of average load 0.301980 LDB: TIME 11647.4 LOAD: AVG 0.30198 MAX 0.332817 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11647.4 LOAD: AVG 0.30198 MAX 0.332817 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11647.4 LOAD: AVG 0.30198 MAX 0.318174 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11647.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11647.4 PRESSURE: 43840000 321.583 135.741 -184.783 135.741 -134.186 68.7104 -184.783 68.7104 406.395 GPRESSURE: 43840000 363.63 96.718 -171.797 166.975 -80.3543 -6.68218 -221.002 87.8322 395.327 PRESSAVG: 43840000 -29.7828 -19.0139 -0.732715 -19.0139 41.1495 -49.0111 -0.732715 -49.0111 -13.5526 GPRESSAVG: 43840000 -26.4741 -20.4409 -0.753131 -18.7767 40.2385 -49.6 1.4314 -44.8245 -12.8405 TIMING: 43840000 CPU: 11645.9, 0.00853572/step Wall: 11645.9, 0.00853572/step, 14.6056 hours remaining, 3850.585938 MB of memory 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 1852.2833 10366.7815 6786.6880 94.1529 -67824.9259 -613.7561 0.0000 0.0000 21667.6433 -27671.1330 306.2437 -49338.7763 -27505.8224 309.5212 197.9308 226.2008 309490.5591 -0.7286 0.3079 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43840000 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: 43840500 -53.3262 -204.436 23.1082 -204.436 -23.873 25.948 23.1082 25.948 75.2759 GPRESSURE: 43840500 -167.147 -90.7835 -95.2638 -316.429 97.7898 84.9317 -11.0332 23.1071 136.211 PRESSAVG: 43840500 -8.44955 -36.021 -8.1052 -36.021 19.3855 27.1398 -8.1052 27.1398 -0.425028 GPRESSAVG: 43840500 -8.13428 -33.2159 -6.9211 -36.0506 20.3864 27.42 -10.1324 26.7332 -2.82377 TIMING: 43840500 CPU: 11650.2, 0.00845169/step Wall: 11650.2, 0.00845169/step, 14.4606 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43840500 1925.3085 10306.6546 6833.9546 76.5816 -67681.5987 -757.8239 0.0000 0.0000 21792.3233 -27504.6001 308.0059 -49296.9233 -27326.1876 309.6571 -0.6411 22.2846 309562.8851 3.5036 3.1428 PRESSURE: 43841000 -345.621 -191.937 -159.005 -191.937 57.0397 -12.8788 -159.005 -12.8788 156.038 GPRESSURE: 43841000 -338.2 -291.228 -148.255 -133.184 26.0248 -75.8782 -69.3479 88.7948 229.637 PRESSAVG: 43841000 24.712 -30.4271 -30.5486 -30.4271 -2.82539 -64.2902 -30.5486 -64.2902 -32.0694 GPRESSAVG: 43841000 25.73 -30.7029 -29.9613 -29.8754 -3.50259 -65.7437 -29.319 -64.7265 -29.7006 TIMING: 43841000 CPU: 11654.4, 0.00845366/step Wall: 11654.4, 0.00845367/step, 14.4628 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43841000 1883.2765 10396.1450 6803.5229 82.6828 -67677.8251 -794.8708 0.0000 0.0000 21786.9405 -27520.1282 307.9298 -49307.0687 -27359.8572 309.4547 -44.1812 -27.5126 310042.6206 -3.3943 -2.4911 PRESSURE: 43841500 -334.984 -256.201 -171.18 -256.201 -160.951 -61.0804 -171.18 -61.0804 -374.511 GPRESSURE: 43841500 -284.066 -92.0935 -127.208 -73.2785 -188.185 -7.28079 -459.606 -91.3677 -414.84 PRESSAVG: 43841500 -4.00334 -65.384 -68.589 -65.384 41.8943 -32.9323 -68.589 -32.9323 8.6911 GPRESSAVG: 43841500 -1.65561 -64.0397 -66.1715 -65.3493 43.6673 -34.0464 -72.4046 -33.2543 9.98288 TIMING: 43841500 CPU: 11658.6, 0.00847169/step Wall: 11658.6, 0.00847169/step, 14.4925 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43841500 1855.3607 10371.6154 6775.8255 81.7717 -68005.6037 -552.9420 0.0000 0.0000 22255.8982 -27218.0743 314.5579 -49473.9725 -27038.1689 311.3295 -290.1486 -295.6972 310822.6205 15.5274 17.3315 LDB: ============= START OF LOAD BALANCING ============== 11660.6 LDB: ============== END OF LOAD BALANCING =============== 11660.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11660.6 LDB: ============= START OF LOAD BALANCING ============== 11660.9 LDB: Largest compute 3055 load 0.041506 is 13.8% of average load 0.299696 LDB: Average compute 0.010258 is 3.4% of average load 0.299696 LDB: TIME 11661 LOAD: AVG 0.299696 MAX 0.326959 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11661 LOAD: AVG 0.299696 MAX 0.326959 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11661 LOAD: AVG 0.299696 MAX 0.316 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11661 LDB: =============== DONE WITH MIGRATION ================ 11661 Info: useSync: 1 useProxySync: 0 PRESSURE: 43842000 209.045 261.112 -160.753 261.112 -781.062 -235.515 -160.753 -235.515 -211.296 GPRESSURE: 43842000 88.7424 467.952 -66.2984 182.871 -706.059 -508.474 -276.294 -81.4471 -131.351 PRESSAVG: 43842000 -33.4987 -0.0644297 -8.2636 -0.0644297 14.3312 31.7258 -8.2636 31.7258 -34.4811 GPRESSAVG: 43842000 -34.616 1.40252 -7.85562 -1.74737 14.2573 32.0287 -9.79911 31.3128 -33.5801 TIMING: 43842000 CPU: 11662.9, 0.00850156/step Wall: 11662.9, 0.00850156/step, 14.5424 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43842000 1870.9665 10427.2010 6824.5669 76.4401 -67921.3477 -651.8819 0.0000 0.0000 22034.0279 -27340.0272 311.4221 -49374.0551 -27163.5650 310.7630 -261.1045 -249.5558 310840.9690 -17.8829 -17.9796 PRESSURE: 43842500 441.882 102.45 321.457 102.45 271.883 7.49528 321.457 7.49528 694.634 GPRESSURE: 43842500 441.266 -4.58539 305.784 110.296 371.612 57.6247 204.236 112.151 596.027 PRESSAVG: 43842500 -24.4128 -33.6116 3.15264 -33.6116 20.1203 -23.2672 3.15264 -23.2672 -6.46694 GPRESSAVG: 43842500 -22.8862 -37.9146 1.47764 -30.5097 20.8428 -22.2591 4.14243 -22.0041 -8.91369 TIMING: 43842500 CPU: 11667.1, 0.00848024/step Wall: 11667.1, 0.00848024/step, 14.5047 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43842500 1816.8855 10282.6456 6815.4324 82.3716 -68080.4248 -383.4473 0.0000 0.0000 21895.5475 -27570.9895 309.4648 -49466.5370 -27397.1458 310.1093 469.4666 469.6349 310971.4466 -3.5865 -3.6524 PRESSURE: 43843000 595.268 351.587 120.804 351.587 -2.56454 -256.353 120.804 -256.353 221.497 GPRESSURE: 43843000 601.609 346.344 35.2125 195.714 65.899 -125.653 140.215 -50.5924 223.902 PRESSAVG: 43843000 38.6811 -6.95672 28.4038 -6.95672 38.7248 -10.8441 28.4038 -10.8441 2.68792 GPRESSAVG: 43843000 38.8349 -5.12334 29.3716 -12.1725 37.5296 -11.8909 27.7039 -12.0617 3.22103 TIMING: 43843000 CPU: 11671.4, 0.00855205/step Wall: 11671.4, 0.00855205/step, 14.6264 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43843000 1841.2699 10260.3396 6805.4625 82.2649 -67795.7664 -705.5117 0.0000 0.0000 22001.5750 -27510.3662 310.9634 -49511.9412 -27337.5420 309.9978 271.4003 297.1366 310749.6755 26.6979 26.5285 LDB: ============= START OF LOAD BALANCING ============== 11674.2 LDB: ============== END OF LOAD BALANCING =============== 11674.2 LDB: =============== DONE WITH MIGRATION ================ 11674.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11674.6 LDB: Largest compute 140 load 0.041760 is 13.9% of average load 0.300593 LDB: Average compute 0.010260 is 3.4% of average load 0.300593 LDB: TIME 11674.6 LOAD: AVG 0.300593 MAX 0.337343 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11674.6 LOAD: AVG 0.300593 MAX 0.337343 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11674.6 LOAD: AVG 0.300593 MAX 0.317017 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11674.6 LDB: =============== DONE WITH MIGRATION ================ 11674.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43843500 508.245 82.2492 441.467 82.2492 126.724 337.861 441.467 337.861 183.874 GPRESSURE: 43843500 548.04 113.254 358.829 84.543 118.435 436.535 271.743 382.326 212.105 PRESSAVG: 43843500 -103.824 58.1406 23.2919 58.1406 84.0489 -4.8262 23.2919 -4.8262 18.6101 GPRESSAVG: 43843500 -103.064 55.7656 22.7503 62.3776 83.1534 -5.73315 23.4071 -3.55002 18.8123 TIMING: 43843500 CPU: 11675.6, 0.00849849/step Wall: 11675.6, 0.00849849/step, 14.5336 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43843500 1848.4472 10324.3102 6888.8201 75.4723 -67803.8856 -598.8802 0.0000 0.0000 21816.6828 -27449.0332 308.3502 -49265.7160 -27280.9098 309.9110 272.9474 292.8599 310364.6435 -0.3883 -0.3661 PRESSURE: 43844000 -860.381 26.1479 -410.507 26.1479 -81.1102 0.499477 -410.507 0.499477 195.022 GPRESSURE: 43844000 -797.834 27.684 -464.892 183.081 -123.687 96.151 -388.505 55.997 262.797 PRESSAVG: 43844000 -19.6882 44.307 7.83285 44.307 27.7049 6.88536 7.83285 6.88536 41.8487 GPRESSAVG: 43844000 -21.2913 46.2696 9.79973 43.0388 30.9274 8.67295 6.17389 7.04689 40.2406 TIMING: 43844000 CPU: 11679.9, 0.00847095/step Wall: 11679.9, 0.00847095/step, 14.4853 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43844000 1861.6337 10162.3020 6812.7909 79.9239 -68024.9951 -512.1978 0.0000 0.0000 22018.2891 -27602.2533 311.1996 -49620.5424 -27432.2792 309.1356 -248.8231 -219.5747 310763.4069 16.6218 16.6256 PRESSURE: 43844500 57.973 -359.08 14.7264 -359.08 -75.0816 -211.798 14.7264 -211.798 340.6 GPRESSURE: 43844500 68.0342 -102.929 50.9366 -91.745 -6.37141 -78.6301 -125.94 -372.301 263.261 PRESSAVG: 43844500 0.371421 67.9467 -28.5113 67.9467 23.2445 -25.7691 -28.5113 -25.7691 -4.55297 GPRESSAVG: 43844500 0.43866 67.7274 -30.1011 66.6659 21.9274 -23.5887 -27.5043 -26.7097 -2.63461 TIMING: 43844500 CPU: 11684.1, 0.00846776/step Wall: 11684.1, 0.00846775/step, 14.4787 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43844500 1883.1637 10386.0372 6860.2148 78.2103 -67803.9878 -695.2642 0.0000 0.0000 21762.3521 -27529.2740 307.5823 -49291.6261 -27359.5592 308.9112 107.8306 108.3080 309846.6013 6.3543 6.5771 LDB: ============= START OF LOAD BALANCING ============== 11687.8 LDB: ============== END OF LOAD BALANCING =============== 11687.8 LDB: =============== DONE WITH MIGRATION ================ 11687.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11688.1 LDB: Largest compute 1282 load 0.040752 is 13.5% of average load 0.302519 LDB: Average compute 0.010279 is 3.4% of average load 0.302519 LDB: TIME 11688.1 LOAD: AVG 0.302519 MAX 0.326261 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11688.1 LOAD: AVG 0.302519 MAX 0.326261 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11688.1 LOAD: AVG 0.302519 MAX 0.318992 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11688.1 LDB: =============== DONE WITH MIGRATION ================ 11688.1 Info: useSync: 1 useProxySync: 0 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 -513.251 519.706 -220.555 519.706 -299.275 -23.6245 -220.555 -23.6245 -415.632 GPRESSURE: 43845000 -373.842 689.314 -173.238 412.169 -362.878 -123.354 -231.323 152.947 -428.306 PRESSAVG: 43845000 -18.8589 14.4412 -59.1095 14.4412 15.5148 -28.0775 -59.1095 -28.0775 -7.96496 GPRESSAVG: 43845000 -20.0893 13.7889 -57.733 13.3479 15.1266 -28.2387 -58.4947 -27.4988 -7.41774 TIMING: 43845000 CPU: 11688.4, 0.00850036/step Wall: 11688.4, 0.00850037/step, 14.5333 hours remaining, 3850.585938 MB of memory 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 1855.2036 10412.1918 6779.9198 85.9213 -68099.7997 -498.8446 0.0000 0.0000 22053.8678 -27411.5399 311.7025 -49465.4077 -27234.2096 309.0716 -409.3861 -388.3420 311180.0362 -3.7697 -4.1268 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43845000 PRESSURE: 43845500 32.3637 356.211 41.5987 356.211 -451.859 267.868 41.5987 267.868 413.207 GPRESSURE: 43845500 -153.613 254.146 98.3345 429.15 -272.73 349.39 90.0189 182.278 477.08 PRESSAVG: 43845500 -18.9207 46.9647 -67.3647 46.9647 88.2183 -91.456 -67.3647 -91.456 -2.0677 GPRESSAVG: 43845500 -18.0765 44.1941 -67.8064 49.0714 86.6744 -93.7621 -68.963 -90.7332 -2.80236 TIMING: 43845500 CPU: 11692.6, 0.00849172/step Wall: 11692.6, 0.00849172/step, 14.5173 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43845500 1828.5241 10275.1580 6841.5595 82.5433 -68026.9698 -434.6383 0.0000 0.0000 22034.5176 -27399.3056 311.4290 -49433.8232 -27214.4177 310.7575 -2.0959 16.9125 311637.9845 22.4100 21.9318 PRESSURE: 43846000 -147.614 -428.476 368.535 -428.476 669.243 177.132 368.535 177.132 -70.0832 GPRESSURE: 43846000 10.256 -467.726 238.427 -623.421 658.244 184.2 142.711 288.522 -53.9378 PRESSAVG: 43846000 -56.3372 11.831 -22.1341 11.831 -0.530691 49.94 -22.1341 49.94 12.5649 GPRESSAVG: 43846000 -55.7573 10.9324 -22.8916 9.2155 0.257331 49.6336 -21.9508 49.074 11.1431 TIMING: 43846000 CPU: 11696.9, 0.00849958/step Wall: 11696.9, 0.00849958/step, 14.5296 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43846000 1797.2092 10395.0968 6905.3487 90.2290 -67861.7365 -561.1815 0.0000 0.0000 21856.2245 -27378.8097 308.9091 -49235.0342 -27205.3112 310.3577 150.5151 204.8539 311235.6555 -14.7677 -14.7856 LDB: ============= START OF LOAD BALANCING ============== 11701.4 LDB: ============== END OF LOAD BALANCING =============== 11701.4 LDB: =============== DONE WITH MIGRATION ================ 11701.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11701.7 LDB: Largest compute 98 load 0.043045 is 14.3% of average load 0.301187 LDB: Average compute 0.010243 is 3.4% of average load 0.301187 LDB: TIME 11701.7 LOAD: AVG 0.301187 MAX 0.323944 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11701.7 LOAD: AVG 0.301187 MAX 0.323944 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11701.7 LOAD: AVG 0.301187 MAX 0.317697 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11701.7 LDB: =============== DONE WITH MIGRATION ================ 11701.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43846500 -392.05 -46.1522 56.746 -46.1522 -130.874 114.218 56.746 114.218 -449.763 GPRESSURE: 43846500 -266.247 -170.167 59.7267 -129.997 -162.129 97.2802 176.643 0.317243 -447.042 PRESSAVG: 43846500 -93.7818 16.2182 -16.8375 16.2182 39.2011 -23.5181 -16.8375 -23.5181 23.2289 GPRESSAVG: 43846500 -95.9044 15.5539 -16.5732 18.135 39.4117 -22.7712 -15.7046 -23.91 24.9129 TIMING: 43846500 CPU: 11701.1, 0.00848259/step Wall: 11701.1, 0.00848259/step, 14.4993 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43846500 1905.7964 10351.1359 6833.6017 93.2924 -67756.8508 -727.4202 0.0000 0.0000 21903.6813 -27396.7633 309.5798 -49300.4447 -27229.5544 310.1155 -324.2291 -291.8057 309901.4641 -10.4506 -10.5266 PRESSURE: 43847000 -828.251 -91.8283 6.25658 -91.8283 209.058 246.609 6.25658 246.609 -391.588 GPRESSURE: 43847000 -764.887 26.3861 41.3534 -28.5468 268.829 51.9869 110.834 305.58 -493.955 PRESSAVG: 43847000 -22.8779 3.80894 62.9379 3.80894 13.5989 -32.9844 62.9379 -32.9844 -17.779 GPRESSAVG: 43847000 -21.7689 5.67048 64.2581 3.08846 12.1195 -31.3521 61.9695 -31.0092 -18.3618 TIMING: 43847000 CPU: 11705.3, 0.00847735/step Wall: 11705.3, 0.00847735/step, 14.4892 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43847000 1872.7587 10337.5758 6843.1657 84.7279 -67563.0610 -855.1849 0.0000 0.0000 22143.8714 -27136.1464 312.9746 -49280.0178 -26957.5515 311.2377 -336.9271 -330.0044 310844.1423 -9.0193 -9.3370 PRESSURE: 43847500 665.684 -165.612 220.485 -165.612 558.988 -30.82 220.485 -30.82 541.436 GPRESSURE: 43847500 750.079 -238.828 245.443 -56.2201 506.165 -67.009 350.436 -17.7022 539.411 PRESSAVG: 43847500 -30.3269 54.9962 67.9784 54.9962 36.0453 -55.937 67.9784 -55.937 -1.03626 GPRESSAVG: 43847500 -30.0147 56.2253 67.4738 54.3751 37.035 -56.7881 68.075 -55.6805 -3.41058 TIMING: 43847500 CPU: 11709.6, 0.00844685/step Wall: 11709.6, 0.00844685/step, 14.4359 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43847500 1880.9028 10399.6685 6863.7014 92.3663 -68086.4026 -451.0368 0.0000 0.0000 22132.0441 -27168.7562 312.8074 -49300.8004 -26994.6498 311.4218 588.7029 598.5519 310588.2101 1.5607 1.2033 LDB: ============= START OF LOAD BALANCING ============== 11714.9 LDB: ============== END OF LOAD BALANCING =============== 11714.9 LDB: =============== DONE WITH MIGRATION ================ 11714.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11715.2 LDB: Largest compute 3054 load 0.041542 is 13.8% of average load 0.300172 LDB: Average compute 0.010257 is 3.4% of average load 0.300172 LDB: TIME 11715.2 LOAD: AVG 0.300172 MAX 0.326378 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11715.2 LOAD: AVG 0.300172 MAX 0.326378 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11715.2 LOAD: AVG 0.300172 MAX 0.316517 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11715.2 LDB: =============== DONE WITH MIGRATION ================ 11715.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43848000 93.4496 500.44 -87.2528 500.44 -373.27 348.567 -87.2528 348.567 170.312 GPRESSURE: 43848000 133.032 679.112 -119.239 260.224 -250.009 301.711 -15.6412 261.531 137.513 PRESSAVG: 43848000 10.7931 66.7178 -1.40437 66.7178 50.7588 -19.1521 -1.40437 -19.1521 -28.8577 GPRESSAVG: 43848000 9.68957 63.7759 -1.43061 67.1703 51.1785 -18.6105 -4.23257 -19.1245 -28.0934 TIMING: 43848000 CPU: 11713.8, 0.00844134/step Wall: 11713.8, 0.00844134/step, 14.4253 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43848000 1894.3480 10380.4697 6791.6528 76.4448 -67583.2640 -730.6393 0.0000 0.0000 22075.3090 -27095.6791 312.0055 -49170.9880 -26924.4984 311.4837 -36.5029 6.8451 311019.4604 10.8981 10.9249 PRESSURE: 43848500 474.276 -227.894 -162.427 -227.894 518.021 178.904 -162.427 178.904 -347.302 GPRESSURE: 43848500 662.738 -96.9536 -113.289 -47.04 405.892 143.526 -310.807 82.7647 -353.971 PRESSAVG: 43848500 -5.35705 22.198 -18.221 22.198 0.136441 -14.7374 -18.221 -14.7374 -33.2646 GPRESSAVG: 43848500 -6.43447 24.6932 -18.7168 22.9787 3.2651 -13.4697 -17.5854 -15.5919 -33.9935 TIMING: 43848500 CPU: 11718, 0.00843639/step Wall: 11718, 0.00843639/step, 14.4157 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43848500 1910.5791 10400.7613 6752.2773 80.3016 -67819.4355 -622.0423 0.0000 0.0000 22067.0339 -27230.5246 311.8886 -49297.5585 -27065.6271 310.3367 214.9983 238.2197 310096.9787 -12.8284 -12.3876 PRESSURE: 43849000 365.539 302.852 -22.0905 302.852 529.953 -265.953 -22.0905 -265.953 -68.6465 GPRESSURE: 43849000 430.817 119.933 20.9142 301.748 469.002 -100.676 -145.947 -144.604 43.6545 PRESSAVG: 43849000 -11.5953 18.1473 12.6709 18.1473 17.7417 23.2679 12.6709 23.2679 -44.0378 GPRESSAVG: 43849000 -11.7418 17.5285 10.8956 16.6356 17.9758 23.2434 12.296 25.3641 -45.1881 TIMING: 43849000 CPU: 11722.3, 0.00851977/step Wall: 11722.3, 0.00851977/step, 14.557 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43849000 1903.3279 10373.4830 6847.2047 89.8280 -68014.0420 -418.1424 0.0000 0.0000 21924.2403 -27294.1004 309.8704 -49218.3407 -27123.8648 310.5066 275.6152 314.4910 310527.3396 -12.6305 -12.9847 PRESSURE: 43849500 -253.604 293.876 -65.253 293.876 -283.733 223.89 -65.253 223.89 -746.095 GPRESSURE: 43849500 -287.662 315.45 -95.8105 266.012 -219.388 104.53 -80.5363 -36.635 -682.702 PRESSAVG: 43849500 -41.9043 49.2429 -39.3339 49.2429 44.6588 -36.7472 -39.3339 -36.7472 3.4825 GPRESSAVG: 43849500 -42.6916 48.8458 -40.611 49.5632 44.3581 -38.5908 -36.8974 -37.4005 3.84561 TIMING: 43849500 CPU: 11726.5, 0.00854669/step Wall: 11726.5, 0.00854669/step, 14.6018 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43849500 1914.2740 10206.0731 6785.9092 84.7939 -67799.2751 -620.4676 0.0000 0.0000 21870.9949 -27557.6975 309.1178 -49428.6924 -27386.3781 309.2951 -427.8104 -396.5840 311614.0856 2.0790 1.8374 LDB: ============= START OF LOAD BALANCING ============== 11728.5 LDB: ============== END OF LOAD BALANCING =============== 11728.5 LDB: =============== DONE WITH MIGRATION ================ 11728.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11728.9 LDB: Largest compute 128 load 0.042775 is 14.2% of average load 0.300328 LDB: Average compute 0.010242 is 3.4% of average load 0.300328 LDB: TIME 11728.9 LOAD: AVG 0.300328 MAX 0.333447 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11728.9 LOAD: AVG 0.300328 MAX 0.333447 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11728.9 LOAD: AVG 0.300328 MAX 0.316539 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11728.9 LDB: =============== DONE WITH MIGRATION ================ 11728.9 Info: useSync: 1 useProxySync: 0 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 259.732 -146.771 -138.199 -146.771 73.1381 -59.9434 -138.199 -59.9434 208.098 GPRESSURE: 43850000 380.218 -267.008 -50.9738 -77.1449 59.3145 81.1328 -185.444 -260.735 238.753 PRESSAVG: 43850000 32.3957 15.461 -28.7165 15.461 -1.42036 -28.6313 -28.7165 -28.6313 -11.2878 GPRESSAVG: 43850000 33.239 17.7003 -28.6564 16.1193 -0.961804 -29.3312 -27.916 -27.2396 -12.196 TIMING: 43850000 CPU: 11730.8, 0.00851025/step Wall: 11730.8, 0.00851025/step, 14.5383 hours remaining, 3850.585938 MB of memory 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 1832.1497 10274.1471 6794.7559 75.8607 -67924.1251 -600.7375 0.0000 0.0000 21933.2864 -27614.6627 309.9982 -49547.9491 -27433.5573 309.2558 180.3227 226.0951 310028.8628 6.5625 6.6937 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43850000 PRESSURE: 43850500 94.313 -100.232 -267.564 -100.232 222.68 -1.76354 -267.564 -1.76354 -172.295 GPRESSURE: 43850500 185.15 -156.846 -100.23 -190.231 153.525 39.1912 -212.998 49.2896 -98.4573 PRESSAVG: 43850500 18.5802 8.46909 -56.1627 8.46909 -12.8408 -18.8642 -56.1627 -18.8642 26.6117 GPRESSAVG: 43850500 18.6189 7.66939 -54.2341 6.10941 -14.9963 -22.4342 -57.1013 -18.8602 28.0693 TIMING: 43850500 CPU: 11735, 0.00846986/step Wall: 11735, 0.00846986/step, 14.4682 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43850500 1870.0434 10534.0167 6836.8835 86.5354 -68003.3339 -615.0454 0.0000 0.0000 21877.0919 -27413.8086 309.2040 -49290.9004 -27249.1899 309.1778 48.2328 80.0724 311071.4306 10.7837 10.5640 PRESSURE: 43851000 389.319 -311.663 -96.9097 -311.663 -206.098 -318.343 -96.9097 -318.343 -583.386 GPRESSURE: 43851000 270.358 -429.583 70.8098 -210.26 -220.22 -267.542 1.04239 -209.961 -357.447 PRESSAVG: 43851000 -0.56596 6.51254 -69.6473 6.51254 -48.5318 29.6783 -69.6473 29.6783 12.6441 GPRESSAVG: 43851000 -1.50073 9.42496 -70.6951 4.75606 -48.218 29.7488 -66.7677 29.9939 11.3455 TIMING: 43851000 CPU: 11739.4, 0.00864231/step Wall: 11739.4, 0.00864231/step, 14.7615 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43851000 1850.4750 10400.4829 6783.9803 90.3895 -67936.4032 -546.4911 0.0000 0.0000 21859.1716 -27498.3949 308.9507 -49357.5666 -27329.3325 308.9934 -133.3882 -102.4365 311864.3808 -12.1512 -12.7911 LDB: ============= START OF LOAD BALANCING ============== 11742.2 LDB: ============== END OF LOAD BALANCING =============== 11742.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11742.2 LDB: ============= START OF LOAD BALANCING ============== 11742.5 LDB: Largest compute 128 load 0.043422 is 14.5% of average load 0.300108 LDB: Average compute 0.010239 is 3.4% of average load 0.300108 LDB: TIME 11742.5 LOAD: AVG 0.300108 MAX 0.329932 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11742.5 LOAD: AVG 0.300108 MAX 0.329932 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11742.5 LOAD: AVG 0.300108 MAX 0.316573 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11742.5 LDB: =============== DONE WITH MIGRATION ================ 11742.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43851500 -24.9894 -168.651 -192.259 -168.651 -63.9332 243.154 -192.259 243.154 -604.458 GPRESSURE: 43851500 10.4808 -44.4966 -40.7044 -124.96 -36.7729 197.769 -324.292 -83.0267 -649.24 PRESSAVG: 43851500 -25.1718 -1.23783 5.07628 -1.23783 -37.7713 -28.9202 5.07628 -28.9202 1.41657 GPRESSAVG: 43851500 -26.1738 -3.73811 4.82821 0.584016 -38.4058 -29.4372 6.42074 -27.5548 1.40136 TIMING: 43851500 CPU: 11743.6, 0.00845261/step Wall: 11743.6, 0.00845261/step, 14.4364 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43851500 1893.2476 10324.1355 6818.0364 83.0505 -67817.7816 -703.2926 0.0000 0.0000 21844.7411 -27557.8631 308.7468 -49402.6042 -27393.5627 309.3249 -231.1268 -225.1775 310095.7376 -20.5088 -21.0594 PRESSURE: 43852000 550.478 -231.096 164.08 -231.096 -337.673 191.47 164.08 191.47 67.8679 GPRESSURE: 43852000 485.515 -122.472 207.623 46.5391 -429.429 341 105.577 71.7793 302.405 PRESSAVG: 43852000 34.4996 23.0623 -8.96811 23.0623 -18.3017 -37.2105 -8.96811 -37.2105 -22.0559 GPRESSAVG: 43852000 36.2017 22.3507 -7.55507 22.2251 -17.4115 -37.0608 -9.28069 -34.0636 -23.5501 TIMING: 43852000 CPU: 11747.8, 0.00847628/step Wall: 11747.8, 0.00847628/step, 14.4756 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43852000 1858.9371 10195.6956 6828.7203 71.4704 -67877.5884 -440.2372 0.0000 0.0000 21845.7566 -27517.2455 308.7611 -49363.0021 -27342.8657 309.4012 93.5576 119.4970 311145.1284 -1.9527 -1.5866 PRESSURE: 43852500 21.7023 -200.693 -73.8344 -200.693 194.611 181.268 -73.8344 181.268 187.336 GPRESSURE: 43852500 146.713 -285.037 -52.7967 -254.341 89.8283 260.204 -329.262 218.13 264.576 PRESSAVG: 43852500 82.6497 -56.1324 -62.6258 -56.1324 20.5863 0.0327039 -62.6258 0.0327039 3.77126 GPRESSAVG: 43852500 82.8458 -56.4743 -63.8677 -58.1749 18.3317 0.991634 -64.4968 -0.404969 2.30784 TIMING: 43852500 CPU: 11752, 0.00845/step Wall: 11752, 0.00845/step, 14.4295 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43852500 1845.6445 10280.8592 6816.5542 85.0158 -67856.5049 -602.5241 0.0000 0.0000 21989.6379 -27441.3175 310.7947 -49430.9553 -27276.9502 309.1019 134.5499 167.0393 311094.1728 35.6691 34.4951 LDB: ============= START OF LOAD BALANCING ============== 11755.7 LDB: ============== END OF LOAD BALANCING =============== 11755.7 LDB: =============== DONE WITH MIGRATION ================ 11755.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11756 LDB: Largest compute 1282 load 0.041294 is 13.8% of average load 0.299827 LDB: Average compute 0.010235 is 3.4% of average load 0.299827 LDB: TIME 11756 LOAD: AVG 0.299827 MAX 0.333944 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11756 LOAD: AVG 0.299827 MAX 0.333944 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11756 LOAD: AVG 0.299827 MAX 0.316109 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11756 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11756.1 PRESSURE: 43853000 569.186 179.665 -68.603 179.665 280.528 498.993 -68.603 498.993 -97.0781 GPRESSURE: 43853000 386.953 108.329 -120.852 -56.3675 441.876 406.569 -106.69 384.245 23.2493 PRESSAVG: 43853000 2.5571 -21.5939 -35.9314 -21.5939 23.5268 20.013 -35.9314 20.013 -9.71991 GPRESSAVG: 43853000 0.165249 -22.4783 -37.2257 -21.2863 23.1427 19.8276 -35.5527 18.4442 -10.1936 TIMING: 43853000 CPU: 11756.3, 0.00848727/step Wall: 11756.3, 0.00848727/step, 14.492 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43853000 1875.4706 10244.5633 6768.4245 77.5454 -67838.8288 -555.2788 0.0000 0.0000 21705.6650 -27722.4389 306.7811 -49428.1039 -27559.6820 309.0051 250.8788 284.0261 311061.8295 5.4547 4.3714 PRESSURE: 43853500 653.708 1.59994 -349.136 1.59994 -87.9215 320.328 -349.136 320.328 426.642 GPRESSURE: 43853500 790.218 63.6764 -416.271 -67.9007 -115.753 302.511 -373.633 333.65 365.511 PRESSAVG: 43853500 43.6529 10.5349 -31.9421 10.5349 -60.8046 53.1251 -31.9421 53.1251 12.0316 GPRESSAVG: 43853500 43.8931 9.3257 -29.6259 11.7265 -60.9342 54.5298 -33.7233 52.4464 12.0597 TIMING: 43853500 CPU: 11760.5, 0.00852547/step Wall: 11760.5, 0.00852547/step, 14.5561 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43853500 1893.2878 10341.1523 6845.7693 71.4457 -67942.0117 -548.8932 0.0000 0.0000 21894.4064 -27444.8434 309.4487 -49339.2498 -27273.7318 308.8053 330.8096 346.6586 311718.1003 -1.7067 -1.6605 PRESSURE: 43854000 403.461 -84.4531 -363.185 -84.4531 323.685 429.742 -363.185 429.742 144.582 GPRESSURE: 43854000 403.195 -65.93 -378.013 -115.523 431.325 386.072 -376.144 496.027 34.6157 PRESSAVG: 43854000 30.9147 -78.962 -16.9365 -78.962 -7.54766 17.7847 -16.9365 17.7847 26.0099 GPRESSAVG: 43854000 30.1732 -77.8429 -17.1293 -79.9976 -8.37489 20.3075 -15.8329 20.1359 25.4303 TIMING: 43854000 CPU: 11764.8, 0.00849302/step Wall: 11764.8, 0.00849303/step, 14.4995 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43854000 1927.5453 10398.0172 6804.0150 77.8498 -67939.6049 -385.2492 0.0000 0.0000 22038.1458 -27079.2809 311.4803 -49117.4267 -26906.8399 310.7297 290.5762 289.7120 311374.3565 16.4590 15.7429 LDB: ============= START OF LOAD BALANCING ============== 11769.3 LDB: ============== END OF LOAD BALANCING =============== 11769.3 LDB: =============== DONE WITH MIGRATION ================ 11769.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11769.7 LDB: Largest compute 128 load 0.045245 is 15.1% of average load 0.300300 LDB: Average compute 0.010273 is 3.4% of average load 0.300300 LDB: TIME 11769.7 LOAD: AVG 0.3003 MAX 0.324711 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11769.7 LOAD: AVG 0.3003 MAX 0.324711 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11769.7 LOAD: AVG 0.3003 MAX 0.316815 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11769.7 LDB: =============== DONE WITH MIGRATION ================ 11769.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43854500 -52.2537 91.6599 223.271 91.6599 -304.314 -78.9685 223.271 -78.9685 -256.711 GPRESSURE: 43854500 8.73744 239.293 119.473 92.371 -149.957 -141.202 259.893 198.551 -416.671 PRESSAVG: 43854500 -22.9564 20.2508 -111.97 20.2508 -6.96783 19.0978 -111.97 19.0978 -11.3239 GPRESSAVG: 43854500 -22.8653 22.0229 -113.08 20.9913 -7.67889 19.7993 -111.572 19.7903 -12.7325 TIMING: 43854500 CPU: 11769, 0.00849783/step Wall: 11769, 0.00849783/step, 14.5065 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43854500 1873.1208 10387.0695 6883.9437 74.9986 -68060.7469 -542.4022 0.0000 0.0000 22035.8292 -27348.1873 311.4475 -49384.0165 -27165.8863 310.3446 -204.4262 -185.9633 310762.6224 -13.7494 -14.4256 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 272.315 208.635 -93.0243 208.635 -423.529 -271.557 -93.0243 -271.557 -309.621 GPRESSURE: 43855000 320.426 272.434 -42.495 83.7997 -328.504 -165.913 -76.5694 -395.502 -361.454 PRESSAVG: 43855000 34.8969 1.82002 0.320058 1.82002 -70.3117 10.035 0.320058 10.035 4.88327 GPRESSAVG: 43855000 35.1579 -0.0323452 -0.309433 3.42172 -69.9382 8.29825 2.22118 11.1498 5.51083 TIMING: 43855000 CPU: 11773.3, 0.00847665/step Wall: 11773.3, 0.00847665/step, 14.4692 hours remaining, 3850.585938 MB of memory 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 1886.7826 10416.8746 6826.1868 81.8606 -67927.5147 -637.3326 0.0000 0.0000 21920.0107 -27433.1320 309.8106 -49353.1427 -27258.0648 310.4496 -153.6116 -123.1775 310283.4688 -10.1772 -9.7565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43855000 PRESSURE: 43855500 715.145 -263.471 376.897 -263.471 -437.116 169.66 376.897 169.66 132.015 GPRESSURE: 43855500 553.172 -167.861 411.618 -164.453 -217.207 184.588 139.24 130.486 131.655 PRESSAVG: 43855500 20.7235 29.5847 -26.2435 29.5847 -5.47061 -18.4107 -26.2435 -18.4107 -9.69151 GPRESSAVG: 43855500 19.2859 29.6325 -26.1473 28.7835 -6.8686 -19.0995 -28.661 -16.9574 -9.16345 TIMING: 43855500 CPU: 11777.5, 0.0084306/step Wall: 11777.5, 0.0084306/step, 14.3894 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43855500 1782.9672 10193.4667 6840.3445 86.2982 -67924.3884 -527.7870 0.0000 0.0000 22050.2236 -27498.8752 311.6510 -49549.0988 -27317.2486 309.4172 136.6815 155.8733 310899.1735 1.8538 1.0846 LDB: ============= START OF LOAD BALANCING ============== 11782.8 LDB: ============== END OF LOAD BALANCING =============== 11782.8 LDB: =============== DONE WITH MIGRATION ================ 11782.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11783.2 LDB: Largest compute 128 load 0.041399 is 13.8% of average load 0.300287 LDB: Average compute 0.010258 is 3.4% of average load 0.300287 LDB: TIME 11783.2 LOAD: AVG 0.300287 MAX 0.327913 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11783.2 LOAD: AVG 0.300287 MAX 0.327913 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11783.2 LOAD: AVG 0.300287 MAX 0.316651 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11783.2 LDB: =============== DONE WITH MIGRATION ================ 11783.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43856000 -419.486 0.0620354 -338.963 0.0620354 -378.333 -385.157 -338.963 -385.157 -964.905 GPRESSURE: 43856000 -367.026 112.345 -363.367 24.2668 -343.243 -363.633 -464.958 -212.089 -1005.03 PRESSAVG: 43856000 32.6201 -55.0292 16.9062 -55.0292 -88.198 7.68042 16.9062 7.68042 -0.159079 GPRESSAVG: 43856000 34.7155 -54.8454 15.6495 -57.3301 -87.7322 6.67235 17.6411 9.22608 -0.570257 TIMING: 43856000 CPU: 11781.7, 0.00848507/step Wall: 11781.7, 0.00848507/step, 14.4812 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43856000 1896.3072 10274.6054 6831.5510 75.6197 -67774.3079 -599.7466 0.0000 0.0000 21776.0502 -27519.9211 307.7759 -49295.9713 -27346.8540 309.0157 -587.5747 -571.7662 311161.1017 -18.5790 -17.8623 PRESSURE: 43856500 329.462 330.822 153.706 330.822 50.651 347.454 153.706 347.454 767.583 GPRESSURE: 43856500 373.522 79.2302 165.629 130.726 97.4701 38.0391 57.5081 148.947 742.67 PRESSAVG: 43856500 13.4053 -31.3368 3.83995 -31.3368 -0.0951764 -3.70565 3.83995 -3.70565 -0.722818 GPRESSAVG: 43856500 12.0629 -32.1211 5.21278 -31.7462 0.174644 -4.25812 4.62726 -3.73508 0.743263 TIMING: 43856500 CPU: 11786, 0.00845587/step Wall: 11786, 0.00845587/step, 14.4302 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43856500 1892.1166 10357.6532 6816.0952 85.1613 -67718.2541 -556.2076 0.0000 0.0000 22111.7454 -27011.6899 312.5205 -49123.4353 -26854.2212 310.4121 382.5654 404.5540 311531.7482 4.1958 4.3269 PRESSURE: 43857000 -71.6631 -8.31237 -348.122 -8.31237 -13.4304 -157.94 -348.122 -157.94 -36.2691 GPRESSURE: 43857000 -157.889 46.9089 -449.958 -23.619 143.96 -123.54 -408.689 -111.094 -21.5746 PRESSAVG: 43857000 -18.4185 17.6057 -25.4423 17.6057 8.21556 52.0741 -25.4423 52.0741 8.40479 GPRESSAVG: 43857000 -18.7805 19.0682 -27.1754 17.3614 10.5209 55.1598 -26.4253 52.9255 9.87985 TIMING: 43857000 CPU: 11790.2, 0.00851162/step Wall: 11790.2, 0.00851162/step, 14.5241 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43857000 1840.0666 10358.1308 6840.1167 82.5559 -67628.3988 -497.8479 0.0000 0.0000 21970.1819 -27035.1949 310.5197 -49005.3768 -26863.7849 311.3644 -40.4542 -11.8348 312190.9675 -0.5994 0.5401 PRESSURE: 43857500 85.6363 -176.821 487.837 -176.821 -121.995 133.599 487.837 133.599 335.272 GPRESSURE: 43857500 29.62 -11.6387 591.825 -170.088 93.9578 146.58 301.612 24.2452 290.806 PRESSAVG: 43857500 19.341 -24.9338 -19.0272 -24.9338 26.8324 66.7566 -19.0272 66.7566 -0.81934 GPRESSAVG: 43857500 19.1672 -24.7173 -19.7658 -25.5721 24.5467 67.9837 -18.4694 64.732 1.54924 TIMING: 43857500 CPU: 11794.5, 0.00847512/step Wall: 11794.5, 0.00847513/step, 14.4607 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43857500 1900.1677 10283.4047 6867.0778 99.4034 -67837.3786 -585.2615 0.0000 0.0000 21988.8172 -27283.7694 310.7831 -49272.5866 -27102.4927 309.9023 99.6377 138.1281 311029.4154 15.1180 15.0877 LDB: ============= START OF LOAD BALANCING ============== 11796.4 LDB: ============== END OF LOAD BALANCING =============== 11796.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11796.4 LDB: ============= START OF LOAD BALANCING ============== 11796.8 LDB: Largest compute 87 load 0.041931 is 13.9% of average load 0.301803 LDB: Average compute 0.010256 is 3.4% of average load 0.301803 LDB: TIME 11796.8 LOAD: AVG 0.301803 MAX 0.332168 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11796.8 LOAD: AVG 0.301803 MAX 0.332168 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11796.8 LOAD: AVG 0.301803 MAX 0.318295 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11796.8 LDB: =============== DONE WITH MIGRATION ================ 11796.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43858000 355.893 -290.899 -78.3784 -290.899 -567.279 -162.977 -78.3784 -162.977 -625.412 GPRESSURE: 43858000 223.313 -310.781 -18.8574 -206.037 -459.709 -139.121 28.2677 -324.969 -490.794 PRESSAVG: 43858000 4.16308 -39.8171 5.66658 -39.8171 -14.4634 29.3578 5.66658 29.3578 22.2872 GPRESSAVG: 43858000 2.89592 -41.3771 8.67625 -40.6601 -12.9622 27.1158 6.47272 30.422 23.5766 TIMING: 43858000 CPU: 11798.7, 0.00847308/step Wall: 11798.7, 0.00847308/step, 14.456 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43858000 1938.7297 10433.4250 6780.3838 83.9010 -67786.2444 -622.3526 0.0000 0.0000 21916.8792 -27255.2782 309.7663 -49172.1574 -27092.1963 310.2012 -278.9328 -242.3968 311632.1556 3.9956 4.5034 PRESSURE: 43858500 190.276 297.735 -262.407 297.735 317.683 202.078 -262.407 202.078 348.581 GPRESSURE: 43858500 101.657 215.044 -282.605 278.225 360.767 245.983 -250.802 93.3338 403.828 PRESSAVG: 43858500 2.68867 -88.108 -83.2443 -88.108 -30.1404 66.3414 -83.2443 66.3414 -19.2064 GPRESSAVG: 43858500 1.71133 -86.2624 -81.9549 -89.743 -28.1636 65.4126 -80.0655 67.8986 -19.621 TIMING: 43858500 CPU: 11802.9, 0.00843548/step Wall: 11802.9, 0.00843548/step, 14.3907 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43858500 1900.9384 10338.4122 6814.6163 72.1015 -67893.5767 -484.1024 0.0000 0.0000 21895.1075 -27356.5032 309.4586 -49251.6107 -27192.9106 309.6407 285.5133 288.7508 310933.0087 -15.5527 -15.3577 PRESSURE: 43859000 323.932 -260.963 363.872 -260.963 382.179 -159.511 363.872 -159.511 255.182 GPRESSURE: 43859000 391.47 -308.303 255.779 -8.06179 357.793 -301.563 82.6234 -177.585 249.318 PRESSAVG: 43859000 38.339 -67.8693 -109.595 -67.8693 -32.2311 -49.3486 -109.595 -49.3486 -10.7073 GPRESSAVG: 43859000 36.4343 -68.6101 -108.447 -65.1993 -31.6842 -48.8674 -111.036 -47.7296 -11.5519 TIMING: 43859000 CPU: 11807.2, 0.0085209/step Wall: 11807.2, 0.0085209/step, 14.5352 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43859000 1903.7841 10409.8660 6783.6600 85.9482 -67746.8287 -557.9809 0.0000 0.0000 21823.2672 -27298.2842 308.4432 -49121.5513 -27129.4353 309.6973 320.4308 332.8601 311550.1574 -1.5331 -2.2672 LDB: ============= START OF LOAD BALANCING ============== 11810 LDB: ============== END OF LOAD BALANCING =============== 11810 LDB: =============== DONE WITH MIGRATION ================ 11810 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11810.3 LDB: Largest compute 89 load 0.041744 is 13.9% of average load 0.299392 LDB: Average compute 0.010228 is 3.4% of average load 0.299392 LDB: TIME 11810.3 LOAD: AVG 0.299392 MAX 0.327718 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11810.3 LOAD: AVG 0.299392 MAX 0.327718 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11810.3 LOAD: AVG 0.299392 MAX 0.315749 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11810.3 LDB: =============== DONE WITH MIGRATION ================ 11810.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43859500 234.773 39.6342 -267.587 39.6342 279.524 -282.534 -267.587 -282.534 58.5829 GPRESSURE: 43859500 259.921 378.758 -353.823 -225.071 292.364 -372.271 -320.581 -343.033 17.2684 PRESSAVG: 43859500 71.5731 21.3166 11.348 21.3166 -15.0475 -23.7535 11.348 -23.7535 19.023 GPRESSAVG: 43859500 69.5599 22.8135 9.30656 19.6979 -13.6693 -23.6986 10.041 -25.3637 18.468 TIMING: 43859500 CPU: 11811.4, 0.00848036/step Wall: 11811.4, 0.00848036/step, 14.4649 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43859500 1819.9443 10328.4451 6778.8783 73.6533 -67716.7155 -499.7597 0.0000 0.0000 21987.6780 -27227.8762 310.7670 -49215.5542 -27048.3792 310.9437 190.9600 189.8512 311237.1925 25.1829 24.7862 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 171.172 -283.171 -364.924 -283.171 277.768 -242.637 -364.924 -242.637 521.755 GPRESSURE: 43860000 159.577 -222.796 -399.138 -196.481 386.055 -264.306 -366.025 -299.779 443.003 PRESSAVG: 43860000 16.6898 -31.8864 -34.2829 -31.8864 6.26163 -26.0701 -34.2829 -26.0701 9.12715 GPRESSAVG: 43860000 18.1412 -32.3338 -35.3919 -30.7733 4.90839 -27.2874 -34.2111 -26.4494 8.68367 TIMING: 43860000 CPU: 11815.7, 0.00854893/step Wall: 11815.7, 0.00854893/step, 14.5807 hours remaining, 3850.585938 MB of memory 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 1851.4907 10539.9013 6862.0977 104.1109 -67766.0779 -622.0241 0.0000 0.0000 21907.6324 -27122.8690 309.6356 -49030.5014 -26958.3458 311.5336 323.5650 329.5451 310595.0114 10.6929 10.5778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43860000 PRESSURE: 43860500 -98.9828 -357.633 153.968 -357.633 432.663 -188.779 153.968 -188.779 -109.871 GPRESSURE: 43860500 8.09301 -273.723 279.296 -472.626 356.167 -120.15 196.052 -261.694 -88.6546 PRESSAVG: 43860500 -24.1371 -34.8472 18.414 -34.8472 38.1789 -38.9033 18.414 -38.9033 7.84786 GPRESSAVG: 43860500 -25.7428 -33.996 19.8461 -32.775 37.1652 -37.3202 20.2031 -38.8813 9.96843 TIMING: 43860500 CPU: 11819.9, 0.00848282/step Wall: 11819.9, 0.00848282/step, 14.4667 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43860500 1874.7697 10297.9218 6787.2992 87.4567 -68294.2291 -326.8691 0.0000 0.0000 22227.8294 -27345.8214 314.1612 -49573.6508 -27179.3827 311.2560 74.6032 91.8684 310451.0434 7.2965 7.1303 LDB: ============= START OF LOAD BALANCING ============== 11823.6 LDB: ============== END OF LOAD BALANCING =============== 11823.6 LDB: =============== DONE WITH MIGRATION ================ 11823.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11823.9 LDB: Largest compute 89 load 0.041530 is 13.8% of average load 0.299967 LDB: Average compute 0.010224 is 3.4% of average load 0.299967 LDB: TIME 11823.9 LOAD: AVG 0.299967 MAX 0.321976 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11823.9 LOAD: AVG 0.299967 MAX 0.321976 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11823.9 LOAD: AVG 0.299967 MAX 0.316465 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11824 LDB: =============== DONE WITH MIGRATION ================ 11824 Info: useSync: 1 useProxySync: 0 PRESSURE: 43861000 563.321 142.8 305.882 142.8 -149.166 -328.822 305.882 -328.822 -161.662 GPRESSURE: 43861000 677.347 31.2171 283.679 14.1674 -119.467 -336.872 204.287 -194.554 -297.931 PRESSAVG: 43861000 49.0696 15.5829 -35.0332 15.5829 -17.0327 -54.4663 -35.0332 -54.4663 33.1912 GPRESSAVG: 43861000 48.7892 15.2946 -35.2619 15.2524 -14.4259 -55.1657 -35.3283 -53.2397 33.7935 TIMING: 43861000 CPU: 11824.2, 0.00848919/step Wall: 11824.2, 0.00848919/step, 14.4764 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43861000 1891.0385 10426.9904 6882.1943 81.7849 -67887.3404 -500.8764 0.0000 0.0000 21952.4688 -27153.7400 310.2693 -49106.2087 -26983.4974 310.4391 84.1643 86.6495 311724.7138 21.7427 22.7189 PRESSURE: 43861500 -655.116 -306.274 155.64 -306.274 194.87 148.737 155.64 148.737 -98.6798 GPRESSURE: 43861500 -632.865 -315.175 261.027 -146.913 220.176 258.163 246.525 87.9075 -131.025 PRESSAVG: 43861500 -15.5549 22.1262 -30.2949 22.1262 5.4155 -13.9692 -30.2949 -13.9692 -21.2196 GPRESSAVG: 43861500 -17.3192 20.9859 -30.5394 22.6647 4.86535 -13.1231 -29.6725 -14.8674 -21.7353 TIMING: 43861500 CPU: 11828.4, 0.00847807/step Wall: 11828.4, 0.00847807/step, 14.4563 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43861500 1861.9791 10372.8438 6838.6013 77.2689 -67440.9803 -829.8513 0.0000 0.0000 22177.3094 -26942.8290 313.4472 -49120.1384 -26769.8023 311.1702 -186.3085 -181.2382 313449.3166 -10.4530 -11.3964 PRESSURE: 43862000 -219.889 310.997 155.266 310.997 -594.791 170.532 155.266 170.532 -555.218 GPRESSURE: 43862000 -158.912 494.754 52.5649 188.452 -695.642 -6.9145 191.125 119.016 -446.464 PRESSAVG: 43862000 -2.2509 -5.24845 -73.9252 -5.24845 -46.1674 88.2064 -73.9252 88.2064 -28.9945 GPRESSAVG: 43862000 -2.78296 -5.6531 -72.2649 -5.75587 -47.9104 86.159 -73.4998 87.9728 -29.281 TIMING: 43862000 CPU: 11832.6, 0.00846051/step Wall: 11832.6, 0.00846051/step, 14.4252 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43862000 1953.3010 10313.7682 6825.6792 87.9141 -67503.5702 -741.7718 0.0000 0.0000 22124.8657 -26939.8138 312.7059 -49064.6795 -26770.2280 311.5868 -456.6328 -433.6726 312069.0020 -25.8043 -26.6581 LDB: ============= START OF LOAD BALANCING ============== 11837.2 LDB: ============== END OF LOAD BALANCING =============== 11837.2 LDB: =============== DONE WITH MIGRATION ================ 11837.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11837.5 LDB: Largest compute 89 load 0.040804 is 13.5% of average load 0.302647 LDB: Average compute 0.010292 is 3.4% of average load 0.302647 LDB: TIME 11837.5 LOAD: AVG 0.302647 MAX 0.327464 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11837.5 LOAD: AVG 0.302647 MAX 0.327464 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11837.5 LOAD: AVG 0.302647 MAX 0.318569 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11837.5 LDB: =============== DONE WITH MIGRATION ================ 11837.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43862500 6.28154 137.026 68.7571 137.026 -802.952 190.181 68.7571 190.181 -615.085 GPRESSURE: 43862500 -131.281 244.634 132.772 105.384 -629.447 323.161 -72.0782 324.874 -622.389 PRESSAVG: 43862500 14.1446 -6.45969 23.221 -6.45969 14.0699 4.76988 23.221 4.76988 7.40317 GPRESSAVG: 43862500 14.506 -7.97101 20.8778 -4.90619 13.6996 5.17552 24.307 4.98825 7.56378 TIMING: 43862500 CPU: 11836.9, 0.00852424/step Wall: 11836.9, 0.00852424/step, 14.5326 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43862500 1919.4208 10396.7748 6866.2860 92.7844 -67613.4360 -749.9307 0.0000 0.0000 22038.2277 -27049.8730 311.4814 -49088.1007 -26879.0963 312.1819 -470.5853 -461.0390 311227.8704 11.8726 11.9231 PRESSURE: 43863000 361.429 102.219 190.374 102.219 307.131 341.813 190.374 341.813 383.4 GPRESSURE: 43863000 419.796 120.393 246.734 40.9972 276.988 352.775 272.573 126.969 362.399 PRESSAVG: 43863000 50.4218 23.3344 0.831767 23.3344 -51.6547 62.2655 0.831767 62.2655 -22.4414 GPRESSAVG: 43863000 51.1485 24.4062 -0.425781 23.6457 -53.8065 62.23 1.09161 58.5149 -21.8687 TIMING: 43863000 CPU: 11841.2, 0.00851519/step Wall: 11841.2, 0.00851519/step, 14.516 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43863000 1880.4084 10370.8465 6819.4255 84.0186 -67859.0547 -407.4451 0.0000 0.0000 21867.4703 -27244.3306 309.0680 -49111.8010 -27070.8984 309.7221 350.6532 353.0612 311877.2465 -7.8915 -8.1755 PRESSURE: 43863500 -137.67 87.2992 -182.563 87.2992 32.6629 58.0596 -182.563 58.0596 -108.871 GPRESSURE: 43863500 -133.631 -71.3447 -276.395 51.9791 87.663 14.9027 -142.55 32.2368 -94.05 PRESSAVG: 43863500 48.9558 -43.0341 -15.1604 -43.0341 -39.8917 61.1274 -15.1604 61.1274 19.1548 GPRESSAVG: 43863500 50.4352 -42.0156 -15.456 -43.0111 -39.1279 59.8358 -13.7594 64.7728 20.1565 TIMING: 43863500 CPU: 11845.4, 0.00851692/step Wall: 11845.4, 0.00851692/step, 14.5178 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43863500 1845.1573 10380.5144 6845.8680 94.9136 -67604.9883 -737.2761 0.0000 0.0000 21739.5135 -27436.2976 307.2595 -49175.8111 -27268.8504 308.7268 -71.2928 -46.6725 310967.1595 9.4063 10.4880 LDB: ============= START OF LOAD BALANCING ============== 11850.8 LDB: ============== END OF LOAD BALANCING =============== 11850.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11850.8 LDB: ============= START OF LOAD BALANCING ============== 11851.1 LDB: Largest compute 89 load 0.041242 is 13.7% of average load 0.301251 LDB: Average compute 0.010273 is 3.4% of average load 0.301251 LDB: TIME 11851.1 LOAD: AVG 0.301251 MAX 0.328001 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11851.1 LOAD: AVG 0.301251 MAX 0.328001 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11851.1 LOAD: AVG 0.301251 MAX 0.317788 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11851.1 LDB: =============== DONE WITH MIGRATION ================ 11851.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43864000 147.517 350.907 -141.314 350.907 121.12 -220.201 -141.314 -220.201 319.528 GPRESSURE: 43864000 218.156 508.473 -104.621 231.378 196.762 -323.474 -57.1704 -201.449 233.519 PRESSAVG: 43864000 56.3957 -15.8465 25.6957 -15.8465 -67.7153 48.6755 25.6957 48.6755 17.9128 GPRESSAVG: 43864000 57.0819 -15.5449 27.6587 -16.0396 -65.443 48.4566 24.362 48.9448 19.2171 TIMING: 43864000 CPU: 11849.7, 0.00850223/step Wall: 11849.7, 0.00850223/step, 14.4916 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43864000 1826.9370 10396.7118 6890.2779 83.5799 -67844.8552 -600.6771 0.0000 0.0000 21975.2459 -27272.7798 310.5913 -49248.0257 -27104.7958 310.0156 196.0547 216.1455 310534.7409 2.1977 3.6187 PRESSURE: 43864500 249.099 -5.53592 -549.308 -5.53592 -259.208 -235.61 -549.308 -235.61 -169.882 GPRESSURE: 43864500 242.256 24.5011 -613.437 -122.325 -292.506 -216.67 -556.048 -95.3585 -80.3952 PRESSAVG: 43864500 33.3119 -56.9112 -29.5301 -56.9112 -43.4443 2.95698 -29.5301 2.95698 45.2978 GPRESSAVG: 43864500 33.6592 -58.2722 -30.0986 -59.121 -43.2723 4.18106 -28.5208 2.60934 44.6799 TIMING: 43864500 CPU: 11853.9, 0.00845233/step Wall: 11853.9, 0.00845233/step, 14.4054 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43864500 1850.1267 10316.3275 6830.3898 84.3599 -67839.9039 -579.4645 0.0000 0.0000 21843.9512 -27494.2134 308.7356 -49338.1646 -27318.6084 310.8295 -59.9972 -43.5484 310961.3015 11.7218 11.6889 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 312.798 -259.098 42.98 -259.098 521.171 178.117 42.98 178.117 612.846 GPRESSURE: 43865000 319.325 -74.039 80.0175 -258.546 587.606 276.283 -25.5592 39.9594 646.97 PRESSAVG: 43865000 -58.7846 -24.4942 1.24062 -24.4942 3.88243 9.92276 1.24062 9.92276 -23.6336 GPRESSAVG: 43865000 -57.5821 -24.468 0.139131 -24.1007 5.35364 8.19966 -0.891607 10.7278 -26.2866 TIMING: 43865000 CPU: 11858.1, 0.00848342/step Wall: 11858.1, 0.00848342/step, 14.4572 hours remaining, 3850.585938 MB of memory 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 1874.1351 10212.3619 6822.5793 81.8101 -68006.4954 -361.7211 0.0000 0.0000 22004.9086 -27372.4215 311.0105 -49377.3301 -27198.6022 309.5868 482.2717 517.9671 310900.2262 -26.1786 -26.1717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43865000 PRESSURE: 43865500 238.814 -25.5117 -20.6766 -25.5117 -40.3281 157.265 -20.6766 157.265 -652.286 GPRESSURE: 43865500 165.092 -208.161 -82.9901 7.68527 55.278 179.106 -167.624 -28.7252 -621.815 PRESSAVG: 43865500 -19.9801 77.6167 -36.4776 77.6167 46.9454 -3.44263 -36.4776 -3.44263 9.77496 GPRESSAVG: 43865500 -19.3117 76.8735 -37.0462 78.1151 45.4211 -2.31521 -31.9732 -5.30639 9.28744 TIMING: 43865500 CPU: 11862.4, 0.00854762/step Wall: 11862.4, 0.00854762/step, 14.5654 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43865500 1878.7948 10390.0378 6854.4963 92.4151 -67720.7107 -704.2727 0.0000 0.0000 22053.8097 -27155.4297 311.7017 -49209.2394 -26984.8370 310.8226 -151.2665 -133.8149 311445.0986 12.2467 11.7990 LDB: ============= START OF LOAD BALANCING ============== 11864.4 LDB: ============== END OF LOAD BALANCING =============== 11864.4 LDB: =============== DONE WITH MIGRATION ================ 11864.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11864.7 LDB: Largest compute 89 load 0.043436 is 14.5% of average load 0.300416 LDB: Average compute 0.010258 is 3.4% of average load 0.300416 LDB: TIME 11864.7 LOAD: AVG 0.300416 MAX 0.328088 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11864.7 LOAD: AVG 0.300416 MAX 0.328088 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11864.7 LOAD: AVG 0.300416 MAX 0.316696 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11864.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11864.7 PRESSURE: 43866000 -66.2757 49.1143 158.224 49.1143 -337.009 -174.016 158.224 -174.016 -270.189 GPRESSURE: 43866000 -103.916 1.344 229.241 -39.1676 -323.965 -228.7 276.844 -236.155 -212.03 PRESSAVG: 43866000 44.0657 23.5831 13.7743 23.5831 -12.6653 -32.6859 13.7743 -32.6859 8.68988 GPRESSAVG: 43866000 44.2051 25.4325 14.3239 24.7741 -13.4575 -33.416 12.4762 -32.815 7.89155 TIMING: 43866000 CPU: 11866.7, 0.00852833/step Wall: 11866.7, 0.00852833/step, 14.5313 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43866000 1950.1901 10436.2654 6828.8213 83.1821 -67553.1578 -858.9361 0.0000 0.0000 21840.6545 -27272.9805 308.6890 -49113.6350 -27106.8502 310.3685 -224.4910 -213.3037 311113.7849 13.3634 12.8797 PRESSURE: 43866500 -931.933 403.154 156.488 403.154 -103.736 150.64 156.488 150.64 123.08 GPRESSURE: 43866500 -885.539 281.766 73.8955 381.705 -31.3307 125.207 212.765 186.727 157.865 PRESSAVG: 43866500 -12.9857 35.4767 15.7978 35.4767 -16.2884 52.7797 15.7978 52.7797 -12.0498 GPRESSAVG: 43866500 -13.5557 36.149 17.2635 34.0799 -16.224 51.7683 17.2872 53.098 -11.7346 TIMING: 43866500 CPU: 11870.9, 0.00852537/step Wall: 11870.9, 0.00852537/step, 14.5251 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43866500 1847.7325 10247.3667 6832.0671 84.5661 -67814.3212 -566.3731 0.0000 0.0000 21867.6176 -27501.3443 309.0701 -49368.9619 -27342.0747 308.8136 -304.1961 -253.0016 312697.5658 -13.7746 -13.8381 PRESSURE: 43867000 -363.302 -160.008 236.743 -160.008 -779.946 -154.675 236.743 -154.675 148.07 GPRESSURE: 43867000 -303.632 -50.4518 117.271 -96.6762 -597.452 -29.121 102.265 -131.941 -21.8439 PRESSAVG: 43867000 -48.9121 3.93621 9.7215 3.93621 18.8077 -36.6766 9.7215 -36.6766 13.5227 GPRESSAVG: 43867000 -49.0742 3.57496 10.3597 3.56498 18.3868 -35.3628 9.24015 -33.888 13.8919 TIMING: 43867000 CPU: 11875.2, 0.00847222/step Wall: 11875.2, 0.00847221/step, 14.4334 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43867000 1834.3378 10446.7855 6855.8417 89.0304 -67669.7011 -631.0992 0.0000 0.0000 22010.3028 -27064.5021 311.0868 -49074.8049 -26887.6946 311.2315 -331.7258 -307.6427 313195.4365 -5.5273 -5.5985 LDB: ============= START OF LOAD BALANCING ============== 11878 LDB: ============== END OF LOAD BALANCING =============== 11878 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11878 LDB: ============= START OF LOAD BALANCING ============== 11878.3 LDB: Largest compute 89 load 0.042877 is 14.2% of average load 0.301990 LDB: Average compute 0.010267 is 3.4% of average load 0.301990 LDB: TIME 11878.3 LOAD: AVG 0.30199 MAX 0.323523 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11878.3 LOAD: AVG 0.30199 MAX 0.323523 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11878.3 LOAD: AVG 0.30199 MAX 0.318593 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11878.4 LDB: =============== DONE WITH MIGRATION ================ 11878.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43867500 60.3559 253.757 73.2552 253.757 -153.754 -609.986 73.2552 -609.986 328.597 GPRESSURE: 43867500 -42.9947 264.928 86.801 181.924 -166.995 -552.024 175.857 -425.009 419.744 PRESSAVG: 43867500 71.1971 -27.9602 8.20793 -27.9602 -22.375 24.9867 8.20793 24.9867 -4.54497 GPRESSAVG: 43867500 69.8705 -30.7303 9.60726 -28.2538 -21.3677 23.111 9.794 26.2874 -2.69512 TIMING: 43867500 CPU: 11879.4, 0.00854312/step Wall: 11879.4, 0.00854312/step, 14.553 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43867500 1828.8853 10423.8319 6844.1422 78.0490 -67747.5437 -684.9775 0.0000 0.0000 22013.9147 -27243.6981 311.1378 -49257.6128 -27058.6838 310.6796 78.3997 69.9181 311014.2622 14.7590 15.2692 PRESSURE: 43868000 -298.109 -21.8813 292.694 -21.8813 -500.491 -8.71879 292.694 -8.71879 -390.989 GPRESSURE: 43868000 -228.35 -88.4325 349.761 34.7631 -590.944 -99.0388 230.815 -99.4468 -272.45 PRESSAVG: 43868000 36.0546 -41.1683 -2.41378 -41.1683 -10.0357 -31.6308 -2.41378 -31.6308 11.4805 GPRESSAVG: 43868000 35.5863 -39.3473 -2.5698 -39.2127 -8.93378 -31.1954 -4.01184 -33.6689 13.5345 TIMING: 43868000 CPU: 11883.7, 0.00852978/step Wall: 11883.7, 0.00852978/step, 14.5291 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43868000 1855.5284 10264.3590 6810.8113 85.2069 -67834.7243 -570.9395 0.0000 0.0000 22132.3286 -27257.4295 312.8114 -49389.7581 -27089.6387 311.0455 -396.5299 -363.9143 311188.3218 12.4998 13.3957 PRESSURE: 43868500 689.636 204.732 -88.4015 204.732 -343.719 109.885 -88.4015 109.885 -509.862 GPRESSURE: 43868500 673.597 140.835 -110.454 133.668 -258.654 84.6333 -41.1564 110.45 -484.956 PRESSAVG: 43868500 42.4355 -43.5212 63.5601 -43.5212 -7.40092 26.9193 63.5601 26.9193 -13.3333 GPRESSAVG: 43868500 42.1866 -43.9337 64.8047 -45.7335 -6.15313 27.0039 63.6027 26.8804 -14.4083 TIMING: 43868500 CPU: 11888, 0.00852209/step Wall: 11888, 0.00852209/step, 14.5148 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43868500 1795.0745 10411.0823 6812.8645 78.9515 -68014.6455 -665.6143 0.0000 0.0000 21831.3241 -27750.9629 308.5571 -49582.2870 -27578.0356 310.0554 -54.6482 -23.3380 311261.4841 7.2338 7.2084 LDB: ============= START OF LOAD BALANCING ============== 11891.7 LDB: ============== END OF LOAD BALANCING =============== 11891.7 LDB: =============== DONE WITH MIGRATION ================ 11891.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11892 LDB: Largest compute 3237 load 0.040439 is 13.4% of average load 0.301248 LDB: Average compute 0.010256 is 3.4% of average load 0.301248 LDB: TIME 11892 LOAD: AVG 0.301248 MAX 0.327348 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11892 LOAD: AVG 0.301248 MAX 0.327348 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11892 LOAD: AVG 0.301248 MAX 0.317675 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11892 LDB: =============== DONE WITH MIGRATION ================ 11892 Info: useSync: 1 useProxySync: 0 PRESSURE: 43869000 508.071 80.4311 69.5355 80.4311 -15.3434 -118.709 69.5355 -118.709 82.4687 GPRESSURE: 43869000 708.134 182.262 285.614 80.4783 15.2708 -245.447 -227.225 -131.251 -62.1964 PRESSAVG: 43869000 43.1037 -40.9445 24.4655 -40.9445 1.90215 -30.5282 24.4655 -30.5282 0.553282 GPRESSAVG: 43869000 42.7837 -43.3521 21.1609 -39.8979 1.19152 -31.6218 24.4988 -28.4186 -0.123097 TIMING: 43869000 CPU: 11892.2, 0.00852059/step Wall: 11892.2, 0.00852059/step, 14.511 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43869000 1914.5058 10411.3442 6831.6356 72.0916 -67724.0085 -662.2078 0.0000 0.0000 21496.4936 -27660.1454 303.8247 -49156.6390 -27492.4686 307.7201 191.7321 220.4028 311638.8526 15.1864 14.6174 PRESSURE: 43869500 62.5533 -488.064 -128.886 -488.064 -580.353 -1.91833 -128.886 -1.91833 182.383 GPRESSURE: 43869500 -44.0309 -382.55 -158.385 -338.526 -443.953 -146.093 166.196 109.711 195.028 PRESSAVG: 43869500 -2.90521 -58.6276 52.3186 -58.6276 -8.19644 38.3446 52.3186 38.3446 1.83164 GPRESSAVG: 43869500 -3.31722 -57.8937 51.3963 -58.4365 -8.2924 37.6812 52.3507 39.6942 3.61805 TIMING: 43869500 CPU: 11896.5, 0.00849073/step Wall: 11896.5, 0.00849073/step, 14.459 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43869500 1897.7775 10453.3065 6853.5550 85.6912 -68149.1529 -623.2245 0.0000 0.0000 21916.6344 -27565.4128 309.7629 -49482.0472 -27398.6925 308.7942 -111.8056 -97.6519 311942.4916 -3.0900 -2.6639 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 -355.043 -81.8041 1.24747 -81.8041 -536.276 416.254 1.24747 416.254 -188.55 GPRESSURE: 43870000 -300 -184.66 -89.1896 -61.2605 -441.013 379.133 129.625 131.332 -310.48 PRESSAVG: 43870000 0.873109 -41.3156 18.2875 -41.3156 -45.3703 83.7886 18.2875 83.7886 32.1673 GPRESSAVG: 43870000 2.74023 -41.2654 18.894 -42.0808 -46.828 85.4166 17.3253 83.5497 33.0212 TIMING: 43870000 CPU: 11900.7, 0.00852583/step Wall: 11900.7, 0.00852584/step, 14.5176 hours remaining, 3850.585938 MB of memory 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 1911.4118 10342.7311 6814.6290 72.5300 -67833.7204 -634.0149 0.0000 0.0000 22004.8252 -27321.6083 311.0093 -49326.4335 -27147.1919 309.9580 -359.9563 -350.4977 310999.7803 -4.1099 -3.6889 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43870000 LDB: ============= START OF LOAD BALANCING ============== 11905.3 LDB: ============== END OF LOAD BALANCING =============== 11905.3 LDB: =============== DONE WITH MIGRATION ================ 11905.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11905.6 LDB: Largest compute 3089 load 0.039771 is 13.2% of average load 0.301729 LDB: Average compute 0.010234 is 3.4% of average load 0.301729 LDB: TIME 11905.6 LOAD: AVG 0.301729 MAX 0.326539 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11905.6 LOAD: AVG 0.301729 MAX 0.326539 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11905.6 LOAD: AVG 0.301729 MAX 0.318028 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11905.6 LDB: =============== DONE WITH MIGRATION ================ 11905.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43870500 146.286 140.008 -59.0241 140.008 283.344 -486.762 -59.0241 -486.762 367.214 GPRESSURE: 43870500 250.496 346.496 -134.121 44.4942 158.795 -556.969 102.188 -471.103 413.042 PRESSAVG: 43870500 -60.1575 -18.5682 28.1458 -18.5682 33.902 90.5391 28.1458 90.5391 -22.3521 GPRESSAVG: 43870500 -59.0496 -16.3941 27.1652 -17.2755 33.5605 91.7724 27.118 90.1435 -23.4086 TIMING: 43870500 CPU: 11905, 0.00851917/step Wall: 11905, 0.00851917/step, 14.5051 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43870500 1908.0032 10385.4457 6874.2803 81.5703 -68106.6926 -438.2072 0.0000 0.0000 21847.7012 -27447.8990 308.7886 -49295.6003 -27278.9555 310.4204 265.6145 274.1110 311709.9089 -16.2025 -16.2992 PRESSURE: 43871000 186.563 -303.044 -37.6816 -303.044 324.48 337.741 -37.6816 337.741 829.578 GPRESSURE: 43871000 313.659 -116.607 -147.142 -82.5752 262.936 94.6069 -225.517 86.9793 809.112 PRESSAVG: 43871000 25.1481 -3.48086 6.29602 -3.48086 13.27 -26.2362 6.29602 -26.2362 -11.0265 GPRESSAVG: 43871000 24.8031 -4.16933 6.64117 -3.31995 13.48 -23.277 6.47318 -25.3705 -11.3268 TIMING: 43871000 CPU: 11909.3, 0.00857056/step Wall: 11909.3, 0.00857056/step, 14.5914 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43871000 1896.1285 10434.9310 6860.9521 92.2960 -67755.9959 -663.2316 0.0000 0.0000 21934.3285 -27200.5914 310.0130 -49134.9199 -27041.0280 309.6959 446.8738 461.9021 310708.8209 9.1305 8.9854 PRESSURE: 43871500 268.435 -55.1787 -38.4534 -55.1787 -183.632 105.677 -38.4534 105.677 -121.358 GPRESSURE: 43871500 203.898 -46.7713 -78.2594 18.1322 -64.5378 170.235 85.1481 18.5512 -98.6973 PRESSAVG: 43871500 -31.5106 -23.9186 -2.07588 -23.9186 88.9166 37.5537 -2.07588 37.5537 7.82934 GPRESSAVG: 43871500 -34.8686 -23.1104 -2.32251 -27.1566 90.3859 38.8561 -2.43812 36.7806 9.49888 TIMING: 43871500 CPU: 11913.6, 0.00868484/step Wall: 11913.6, 0.00868484/step, 14.7847 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43871500 1888.7021 10442.5779 6776.4265 82.6711 -67907.0289 -600.1408 0.0000 0.0000 21944.7289 -27372.0631 310.1599 -49316.7920 -27209.9613 311.1522 -12.1852 13.5543 309341.5630 21.7451 21.6720 LDB: ============= START OF LOAD BALANCING ============== 11919 LDB: ============== END OF LOAD BALANCING =============== 11919 LDB: =============== DONE WITH MIGRATION ================ 11919 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11919.4 LDB: Largest compute 128 load 0.040435 is 13.5% of average load 0.300559 LDB: Average compute 0.010262 is 3.4% of average load 0.300559 LDB: TIME 11919.4 LOAD: AVG 0.300559 MAX 0.329314 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11919.4 LOAD: AVG 0.300559 MAX 0.329314 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11919.4 LOAD: AVG 0.300559 MAX 0.317031 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11919.4 LDB: =============== DONE WITH MIGRATION ================ 11919.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43872000 -572.276 -625.51 407.144 -625.51 -281.215 -77.564 407.144 -77.564 -114.687 GPRESSURE: 43872000 -640.576 -404.34 609.121 -191.923 -171.885 -95.3548 241.147 -57.062 -134.998 PRESSAVG: 43872000 -25.5216 -22.0607 57.1102 -22.0607 -44.1733 6.96436 57.1102 6.96436 19.1565 GPRESSAVG: 43872000 -25.6516 -23.7294 56.9298 -21.0453 -44.9302 7.27132 55.5527 7.53716 19.1498 TIMING: 43872000 CPU: 11917.9, 0.00860555/step Wall: 11917.9, 0.00860555/step, 14.6486 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43872000 1818.4082 10383.8411 6784.0883 81.6565 -67594.7283 -754.3628 0.0000 0.0000 21789.4221 -27491.6749 307.9649 -49281.0971 -27321.6261 309.4633 -322.7258 -315.8197 310904.7351 -16.8461 -17.1440 PRESSURE: 43872500 589.186 -473.865 -283.84 -473.865 -83.9291 -398.365 -283.84 -398.365 336.774 GPRESSURE: 43872500 441.443 -355.295 -166.002 -439.284 69.0733 -387.384 -467.532 -267.344 366.541 PRESSAVG: 43872500 33.4986 10.8805 28.1875 10.8805 -27.4617 -12.6324 28.1875 -12.6324 12.4738 GPRESSAVG: 43872500 34.1744 8.32324 29.2008 7.42261 -26.9926 -10.9551 26.5215 -13.127 9.64366 TIMING: 43872500 CPU: 11922.2, 0.00848312/step Wall: 11922.2, 0.00848312/step, 14.439 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43872500 1912.1008 10427.6339 6837.4441 78.4778 -67811.1536 -649.0646 0.0000 0.0000 22028.6907 -27175.8709 311.3466 -49204.5616 -26988.5476 309.8018 280.6770 292.3522 309575.6507 6.1703 5.6085 PRESSURE: 43873000 683.698 -65.6916 253.7 -65.6916 148.87 -400.062 253.7 -400.062 -4.8206 GPRESSURE: 43873000 619.111 7.46934 368.508 -176.387 319.677 -236.199 34.8616 -221.576 -18.7059 PRESSAVG: 43873000 -19.6319 2.41019 -2.70458 2.41019 -12.895 -30.0254 -2.70458 -30.0254 -4.68715 GPRESSAVG: 43873000 -18.3524 1.5832 -1.30631 5.88028 -12.8288 -30.0559 -3.06348 -31.4083 -3.63186 TIMING: 43873000 CPU: 11926.4, 0.00854877/step Wall: 11926.4, 0.00854877/step, 14.5495 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43873000 1855.7591 10430.3373 6830.3073 94.4181 -67815.8454 -593.9954 0.0000 0.0000 21957.6045 -27241.4146 310.3419 -49199.0191 -27072.8824 310.5340 275.9158 306.6938 309458.1038 -12.4047 -11.6044 PRESSURE: 43873500 303.058 449.06 114.063 449.06 427.432 63.9939 114.063 63.9939 355.904 GPRESSURE: 43873500 278.181 321.412 83.6587 263.906 460.661 74.5092 13.9722 -220.09 419.281 PRESSAVG: 43873500 7.37742 12.1015 -11.4036 12.1015 -29.6449 -8.84995 -11.4036 -8.84995 -6.53782 GPRESSAVG: 43873500 6.46115 12.3858 -13.1487 10.9005 -30.2456 -7.71723 -10.8399 -8.33566 -5.55546 TIMING: 43873500 CPU: 11930.7, 0.00850309/step Wall: 11930.7, 0.00850309/step, 14.4706 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43873500 1876.6390 10506.0172 6818.3827 84.6739 -67678.9120 -629.7646 0.0000 0.0000 21964.7472 -27058.2167 310.4429 -49022.9638 -26884.7570 310.2826 362.1311 386.0409 310238.2948 -9.6018 -9.7800 LDB: ============= START OF LOAD BALANCING ============== 11932.7 LDB: ============== END OF LOAD BALANCING =============== 11932.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11932.7 LDB: ============= START OF LOAD BALANCING ============== 11933 LDB: Largest compute 3235 load 0.040611 is 13.5% of average load 0.301177 LDB: Average compute 0.010251 is 3.4% of average load 0.301177 LDB: TIME 11933 LOAD: AVG 0.301177 MAX 0.320875 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11933 LOAD: AVG 0.301177 MAX 0.320875 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11933 LOAD: AVG 0.301177 MAX 0.317695 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11933 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11933 PRESSURE: 43874000 -452.095 199.738 -246.107 199.738 325.484 132.838 -246.107 132.838 -467.644 GPRESSURE: 43874000 -278.642 246.802 -204.909 175.855 154.197 265.023 -161.92 96.2531 -456.818 PRESSAVG: 43874000 18.2142 11.2029 -22.073 11.2029 4.26766 -33.5626 -22.073 -33.5626 19.6584 GPRESSAVG: 43874000 18.4955 11.4389 -19.8455 10.7623 4.06607 -34.5772 -21.2482 -33.2168 19.7304 TIMING: 43874000 CPU: 11935, 0.00851557/step Wall: 11935, 0.00851557/step, 14.4907 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43874000 1884.3617 10417.1682 6834.3724 82.3117 -67709.0407 -589.7807 0.0000 0.0000 21901.7603 -27178.8471 309.5526 -49080.6074 -27008.1658 311.0919 -198.0850 -193.7543 310883.8538 14.0468 14.0974 PRESSURE: 43874500 -287.675 -11.2622 129.262 -11.2622 -350.009 -370.512 129.262 -370.512 220.601 GPRESSURE: 43874500 -279.819 31.7191 152.981 10.4636 -262.813 -328.226 102.091 -158.137 185.852 PRESSAVG: 43874500 15.2386 15.9603 18.3 15.9603 33.9217 15.6744 18.3 15.6744 35.0362 GPRESSAVG: 43874500 15.0595 16.8532 14.9929 17.0401 35.148 15.7258 16.1768 15.7015 35.2918 TIMING: 43874500 CPU: 11939.2, 0.00848979/step Wall: 11939.2, 0.00848979/step, 14.4456 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43874500 1785.8943 10401.1684 6820.9639 86.5297 -67379.2248 -778.0312 0.0000 0.0000 21915.8968 -27146.8030 309.7524 -49062.6998 -26977.0104 310.1867 -139.0278 -118.9267 311167.2273 28.0655 28.4998 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 -63.7034 -90.2308 -54.9844 -90.2308 714.97 -141.512 -54.9844 -141.512 -263.912 GPRESSURE: 43875000 -153.625 -128.362 82.4442 19.8883 724.969 -123.177 8.17977 -100.282 -72.6565 PRESSAVG: 43875000 28.2294 -2.26431 77.5762 -2.26431 -17.2602 6.10043 77.5762 6.10043 19.068 GPRESSAVG: 43875000 28.0173 -2.06817 78.9398 -3.50469 -17.3939 5.95671 78.3879 6.40028 19.8184 TIMING: 43875000 CPU: 11943.5, 0.00861566/step Wall: 11943.5, 0.00861566/step, 14.6586 hours remaining, 3850.585938 MB of memory 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 1825.3797 10233.4482 6835.6433 85.1709 -67796.5504 -554.5078 0.0000 0.0000 21865.9798 -27505.4362 309.0469 -49371.4160 -27333.2411 310.3489 129.1182 166.2291 311227.4606 10.0124 10.1473 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43875000 LDB: ============= START OF LOAD BALANCING ============== 11946.3 LDB: ============== END OF LOAD BALANCING =============== 11946.3 LDB: =============== DONE WITH MIGRATION ================ 11946.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11946.7 LDB: Largest compute 2942 load 0.040442 is 13.5% of average load 0.300451 LDB: Average compute 0.010248 is 3.4% of average load 0.300451 LDB: TIME 11946.7 LOAD: AVG 0.300451 MAX 0.331296 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11946.7 LOAD: AVG 0.300451 MAX 0.331296 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11946.7 LOAD: AVG 0.300451 MAX 0.316908 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11946.7 LDB: =============== DONE WITH MIGRATION ================ 11946.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43875500 609.932 -133.372 295.944 -133.372 223.283 -150.787 295.944 -150.787 1004.59 GPRESSURE: 43875500 530.82 -65.113 312.668 137.901 272.868 -195.654 279.229 -287.784 1077.34 PRESSAVG: 43875500 80.2825 -5.4452 70.8209 -5.4452 -15.1619 4.50115 70.8209 4.50115 -21.6232 GPRESSAVG: 43875500 81.379 -5.97708 68.9414 -5.20966 -16.4452 5.83277 71.0883 3.81652 -19.2388 TIMING: 43875500 CPU: 11947.8, 0.0085432/step Wall: 11947.8, 0.0085432/step, 14.5341 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43875500 1786.2017 10365.4726 6829.8756 82.5269 -68028.8177 -418.0416 0.0000 0.0000 22032.0815 -27350.7011 311.3946 -49382.7825 -27185.3874 310.1265 612.6005 627.0087 309752.0315 14.4991 15.2317 PRESSURE: 43876000 -871.018 32.9583 46.1296 32.9583 -439.716 -290.691 46.1296 -290.691 -981.408 GPRESSURE: 43876000 -808.557 54.6988 68.4772 -43.0173 -404.307 10.7887 100.181 -386.073 -1088.75 PRESSAVG: 43876000 -45.4313 11.92 43.3621 11.92 9.85282 16.238 43.3621 16.238 10.6184 GPRESSAVG: 43876000 -44.5719 12.0193 43.4211 12.4953 9.47249 15.5064 42.3926 15.2992 7.53666 TIMING: 43876000 CPU: 11952.1, 0.00854642/step Wall: 11952.1, 0.00854643/step, 14.5384 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43876000 1858.2686 10321.1921 6881.8337 84.6640 -67843.1952 -732.9609 0.0000 0.0000 22059.2703 -27370.9274 311.7788 -49430.1978 -27190.8947 310.2221 -764.0473 -767.2039 311472.3556 -8.3200 -9.1876 PRESSURE: 43876500 -160.274 105.195 -175.71 105.195 -514.811 -32.7113 -175.71 -32.7113 -428.775 GPRESSURE: 43876500 -215.467 -25.3636 -200.963 32.4614 -348.943 -193.603 -121.67 -9.86396 -406.302 PRESSAVG: 43876500 20.2706 -29.8441 -27.1478 -29.8441 -42.937 -19.2482 -27.1478 -19.2482 3.91064 GPRESSAVG: 43876500 20.9689 -28.7971 -28.2821 -28.86 -43.8973 -20.3054 -28.9367 -19.8928 4.99926 TIMING: 43876500 CPU: 11956.3, 0.00850995/step Wall: 11956.3, 0.00850995/step, 14.4752 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43876500 1878.2894 10401.5352 6851.1560 82.3677 -67734.1071 -649.5016 0.0000 0.0000 21953.8344 -27216.4261 310.2886 -49170.2604 -27046.2708 310.3187 -367.9532 -323.5707 310698.6339 -6.2519 -5.9764 LDB: ============= START OF LOAD BALANCING ============== 11960 LDB: ============== END OF LOAD BALANCING =============== 11960 LDB: =============== DONE WITH MIGRATION ================ 11960 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11960.3 LDB: Largest compute 140 load 0.040169 is 13.3% of average load 0.301185 LDB: Average compute 0.010278 is 3.4% of average load 0.301185 LDB: TIME 11960.3 LOAD: AVG 0.301185 MAX 0.325589 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11960.3 LOAD: AVG 0.301185 MAX 0.325589 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11960.3 LOAD: AVG 0.301185 MAX 0.317515 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11960.3 LDB: =============== DONE WITH MIGRATION ================ 11960.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43877000 475.216 -33.9315 -384.823 -33.9315 -381.94 51.8696 -384.823 51.8696 -517.282 GPRESSURE: 43877000 467.791 -31.1736 -374.213 110.576 -351.791 48.9999 -179.575 55.7154 -558.21 PRESSAVG: 43877000 18.166 -52.2069 -28.9389 -52.2069 -3.84245 -67.868 -28.9389 -67.868 7.03338 GPRESSAVG: 43877000 18.0534 -50.1964 -26.5012 -48.1973 -3.8969 -66.5834 -27.7628 -69.3253 9.00789 TIMING: 43877000 CPU: 11960.6, 0.00855617/step Wall: 11960.6, 0.00855617/step, 14.5526 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43877000 1867.0387 10307.3349 6791.4139 86.9991 -67669.7605 -756.8397 0.0000 0.0000 21961.7310 -27412.0825 310.4003 -49373.8136 -27244.4177 309.7117 -141.3353 -147.4031 310978.6653 7.1190 7.7215 PRESSURE: 43877500 36.9947 -121.756 32.031 -121.756 -197.338 -244.43 32.031 -244.43 -20.4546 GPRESSURE: 43877500 -24.9881 -95.5381 72.3378 11.783 -8.27877 -130.648 109.579 -338.656 -109.897 PRESSAVG: 43877500 -22.469 -49.2619 -25.3925 -49.2619 31.0611 27.4477 -25.3925 27.4477 21.1458 GPRESSAVG: 43877500 -22.7443 -50.799 -27.7074 -51.7993 30.9249 26.5307 -24.7172 29.4848 19.9056 TIMING: 43877500 CPU: 11964.8, 0.00845408/step Wall: 11964.8, 0.00845408/step, 14.3778 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43877500 1900.7617 10344.4070 6847.6371 77.4818 -67806.1037 -669.3948 0.0000 0.0000 21883.0522 -27422.1586 309.2882 -49305.2109 -27244.3806 309.0036 -60.2659 -47.7214 311228.5471 9.9126 9.3621 PRESSURE: 43878000 296.473 -160.245 -136.647 -160.245 -121.671 -4.01905 -136.647 -4.01905 83.0724 GPRESSURE: 43878000 273.041 -265.676 5.45371 -77.6253 -89.0736 8.09157 -60.2321 -56.8652 114.638 PRESSAVG: 43878000 -28.7713 -3.60872 23.8716 -3.60872 73.9136 0.559426 23.8716 0.559426 -27.3425 GPRESSAVG: 43878000 -30.1075 -2.01027 23.9304 -1.05962 73.3944 1.47982 24.5357 0.284277 -28.3013 TIMING: 43878000 CPU: 11969, 0.00846665/step Wall: 11969, 0.00846665/step, 14.398 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43878000 1907.0559 10423.4550 6838.8988 86.4832 -68028.8612 -478.2894 0.0000 0.0000 21968.5846 -27282.6731 310.4971 -49251.2577 -27109.7225 309.9346 85.9580 99.5351 309966.3138 5.9333 4.9952 LDB: ============= START OF LOAD BALANCING ============== 11973.5 LDB: ============== END OF LOAD BALANCING =============== 11973.6 LDB: =============== DONE WITH MIGRATION ================ 11973.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11973.9 LDB: Largest compute 130 load 0.040792 is 13.5% of average load 0.302034 LDB: Average compute 0.010263 is 3.4% of average load 0.302034 LDB: TIME 11973.9 LOAD: AVG 0.302034 MAX 0.323698 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11973.9 LOAD: AVG 0.302034 MAX 0.323698 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11973.9 LOAD: AVG 0.302034 MAX 0.31861 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11973.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11973.9 PRESSURE: 43878500 596.79 121.826 -567.267 121.826 -432.166 186.619 -567.267 186.619 399.172 GPRESSURE: 43878500 500.907 1.48216 -422.198 123.939 -252.689 233.604 -593.954 -97.7612 348.256 PRESSAVG: 43878500 14.9969 -27.8341 -4.29752 -27.8341 -26.9176 54.0872 -4.29752 54.0872 32.4239 GPRESSAVG: 43878500 13.8807 -29.7912 -4.46661 -25.8588 -24.8381 51.3598 -5.20541 55.1128 31.0277 TIMING: 43878500 CPU: 11973.3, 0.00848046/step Wall: 11973.3, 0.00848046/step, 14.4203 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43878500 1913.4965 10417.5284 6811.9252 76.2337 -67902.7219 -513.7314 0.0000 0.0000 21973.9680 -27223.3016 310.5732 -49197.2696 -27064.9645 310.8455 187.9323 198.8247 310580.9062 6.8344 6.6901 PRESSURE: 43879000 214.877 -396.478 311.965 -396.478 -326.408 185.457 311.965 185.457 12.4627 GPRESSURE: 43879000 57.2829 -250.97 193.274 -256.344 57.4702 195.6 296.414 99.0256 -114.864 PRESSAVG: 43879000 29.857 -12.8612 20.2147 -12.8612 7.47781 14.3858 20.2147 14.3858 28.4633 GPRESSAVG: 43879000 29.4092 -12.5135 21.0632 -14.2966 9.1598 16.4522 20.3718 12.8537 29.1742 TIMING: 43879000 CPU: 11977.6, 0.00854427/step Wall: 11977.6, 0.00854427/step, 14.5276 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43879000 1827.5242 10295.0705 6806.3233 91.3026 -67825.0164 -574.4538 0.0000 0.0000 22097.2338 -27282.0158 312.3154 -49379.2496 -27107.1702 309.7509 -33.0228 -0.0370 309989.5085 21.9327 22.5811 PRESSURE: 43879500 -149.105 -207.547 66.7177 -207.547 9.96287 348.681 66.7177 348.681 -166.651 GPRESSURE: 43879500 -243.415 -416.886 193.146 -167.167 64.567 316.249 110.206 579.574 -136.237 PRESSAVG: 43879500 -62.0233 -4.04837 40.9033 -4.04837 49.8395 22.2236 40.9033 22.2236 -4.50239 GPRESSAVG: 43879500 -61.4758 -4.4557 40.4674 -5.51181 46.5331 21.8418 43.5266 23.605 -1.90472 TIMING: 43879500 CPU: 11981.9, 0.0086529/step Wall: 11981.9, 0.0086529/step, 14.7111 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43879500 1889.0295 10291.4316 6809.4199 87.1941 -67773.9032 -567.6893 0.0000 0.0000 21916.9781 -27347.5394 309.7677 -49264.5174 -27170.9989 310.4034 -101.9309 -105.0283 311136.7266 -5.5621 -5.6158 LDB: ============= START OF LOAD BALANCING ============== 11987.3 LDB: ============== END OF LOAD BALANCING =============== 11987.3 LDB: =============== DONE WITH MIGRATION ================ 11987.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11987.6 LDB: Largest compute 140 load 0.042202 is 14.0% of average load 0.300402 LDB: Average compute 0.010234 is 3.4% of average load 0.300402 LDB: TIME 11987.6 LOAD: AVG 0.300402 MAX 0.322079 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 11987.6 LOAD: AVG 0.300402 MAX 0.322079 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 11987.6 LOAD: AVG 0.300402 MAX 0.316726 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 11987.6 LDB: =============== DONE WITH MIGRATION ================ 11987.6 Info: useSync: 1 useProxySync: 0 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 -39.1986 -26.5028 279.581 -26.5028 -484.769 -32.7391 279.581 -32.7391 -495.004 GPRESSURE: 43880000 -37.8972 -17.6295 328.675 -63.758 -509.397 30.7219 141.575 2.72191 -399.696 PRESSAVG: 43880000 4.53559 -16.388 -17.7396 -16.388 -56.4214 -23.3658 -17.7396 -23.3658 -5.45286 GPRESSAVG: 43880000 5.24422 -15.7722 -17.9225 -15.3156 -53.7155 -23.0604 -18.3547 -21.7895 -7.50713 TIMING: 43880000 CPU: 11986.2, 0.00857148/step Wall: 11986.2, 0.00857148/step, 14.5715 hours remaining, 3850.585938 MB of memory 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 1826.7740 10431.7961 6817.6121 81.1360 -67503.6039 -706.8991 0.0000 0.0000 21852.4372 -27200.7477 308.8555 -49053.1849 -27035.0211 310.5089 -339.6570 -315.6635 312087.1170 -19.1129 -18.6595 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43880000 PRESSURE: 43880500 -54.6523 224.153 -96.3718 224.153 -175.666 106.919 -96.3718 106.919 -716.735 GPRESSURE: 43880500 -89.8757 435.508 -128.455 81.3582 -266.267 144.529 -280.965 122.747 -521.613 PRESSAVG: 43880500 24.2854 20.8384 21.8819 20.8384 12.643 5.30837 21.8819 5.30837 11.2307 GPRESSAVG: 43880500 22.9493 23.923 22.5647 20.1194 11.7835 4.61054 17.1429 7.018 10.5455 TIMING: 43880500 CPU: 11990.4, 0.0084837/step Wall: 11990.4, 0.0084837/step, 14.4211 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43880500 1903.0791 10362.3202 6858.4962 80.0539 -67513.5925 -708.8231 0.0000 0.0000 21810.0826 -27208.3837 308.2569 -49018.4663 -27044.3477 311.0137 -315.6846 -292.5853 311265.1233 16.0530 15.0928 PRESSURE: 43881000 -10.3835 -58.9739 91.9879 -58.9739 -19.0844 99.0545 91.9879 99.0545 -134.562 GPRESSURE: 43881000 42.3802 -283.799 127.923 31.0721 32.2959 63.4134 -204.42 154.346 -206.565 PRESSAVG: 43881000 -21.2797 1.292 -7.71197 1.292 29.7389 10.2148 -7.71197 10.2148 -10.7973 GPRESSAVG: 43881000 -21.6461 -0.284841 -9.371 3.07876 29.3782 11.2971 -5.80479 9.81712 -9.38944 TIMING: 43881000 CPU: 11994.7, 0.00851035/step Wall: 11994.7, 0.00851035/step, 14.4652 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43881000 1845.3963 10305.8948 6796.2906 78.4575 -67941.3641 -598.4237 0.0000 0.0000 22289.8464 -27223.9022 315.0377 -49513.7486 -27045.7785 310.8800 -54.6768 -43.9629 310646.7168 -0.7793 -0.5525 PRESSURE: 43881500 -198.447 -334.144 -314.839 -334.144 -126.589 -200.358 -314.839 -200.358 -566.038 GPRESSURE: 43881500 -215.815 -337.298 -390.225 -247.634 5.88654 -275.869 -348.858 -369.656 -593.925 PRESSAVG: 43881500 -5.54532 -57.3092 5.34617 -57.3092 -12.3369 29.0588 5.34617 29.0588 12.7277 GPRESSAVG: 43881500 -6.9785 -56.4694 4.40429 -57.2957 -10.2527 26.9092 3.32026 30.0523 12.1631 TIMING: 43881500 CPU: 11998.9, 0.00847417/step Wall: 11998.9, 0.00847417/step, 14.4026 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43881500 1886.6672 10269.7646 6865.2058 86.9533 -67510.6841 -732.1747 0.0000 0.0000 22026.4387 -27107.8292 311.3148 -49134.2679 -26939.9172 311.4208 -297.0247 -267.9514 311295.2542 -1.7182 -1.6894 LDB: ============= START OF LOAD BALANCING ============== 12000.9 LDB: ============== END OF LOAD BALANCING =============== 12000.9 LDB: =============== DONE WITH MIGRATION ================ 12000.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12001.2 LDB: Largest compute 98 load 0.043669 is 14.5% of average load 0.300967 LDB: Average compute 0.010251 is 3.4% of average load 0.300967 LDB: TIME 12001.2 LOAD: AVG 0.300967 MAX 0.324635 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 12001.2 LOAD: AVG 0.300967 MAX 0.324635 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 12001.2 LOAD: AVG 0.300967 MAX 0.316912 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 12001.2 LDB: =============== DONE WITH MIGRATION ================ 12001.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43882000 -405.792 269.461 227.51 269.461 -129.087 237.345 227.51 237.345 147.27 GPRESSURE: 43882000 -270.067 226.752 291.728 295.308 -156.351 267.082 172.595 344.113 75.5017 PRESSAVG: 43882000 -9.69055 56.7146 46.6272 56.7146 0.514685 43.9859 46.6272 43.9859 20.3025 GPRESSAVG: 43882000 -9.00124 59.2734 47.5969 54.8946 3.13904 44.8262 46.9472 44.1279 21.7817 TIMING: 43882000 CPU: 12003.1, 0.00846523/step Wall: 12003.1, 0.00846523/step, 14.3862 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43882000 1883.8254 10272.2594 6801.5155 80.9923 -68045.0566 -388.6665 0.0000 0.0000 22101.6903 -27293.4402 312.3784 -49395.1305 -27122.5660 311.0464 -129.2027 -116.9719 311520.9408 3.7089 5.3065 PRESSURE: 43882500 222.974 -85.3413 -95.9986 -85.3413 314.116 463.896 -95.9986 463.896 116.576 GPRESSURE: 43882500 232.516 73.978 -63.4366 12.6348 438.489 388.411 -240.347 391.268 87.0767 PRESSAVG: 43882500 -6.92661 11.4002 13.8237 11.4002 -10.4593 -16.2609 13.8237 -16.2609 -6.24249 GPRESSAVG: 43882500 -10.063 9.43385 15.2512 12.4335 -10.0611 -16.2521 16.0936 -17.812 -6.1315 TIMING: 43882500 CPU: 12007.4, 0.00848472/step Wall: 12007.4, 0.00848472/step, 14.4181 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43882500 1851.9048 10372.6830 6857.9086 91.2835 -67827.3352 -452.7229 0.0000 0.0000 22098.4814 -27007.7967 312.3330 -49106.2781 -26838.2315 311.2294 217.8888 252.6939 310085.2869 -7.8761 -8.7519 PRESSURE: 43883000 -334.68 303.551 -299.021 303.551 -4.9322 272.664 -299.021 272.664 -656.619 GPRESSURE: 43883000 -177.709 414.64 -228.435 199.549 -93.0671 267.2 -318.462 202.07 -592.491 PRESSAVG: 43883000 -27.8438 14.2231 19.162 14.2231 20.8719 -28.3414 19.162 -28.3414 9.86411 GPRESSAVG: 43883000 -27.382 14.1119 18.6828 14.7572 19.4496 -27.3317 20.3173 -26.4554 9.11034 TIMING: 43883000 CPU: 12011.6, 0.00843694/step Wall: 12011.6, 0.00843694/step, 14.3358 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43883000 1911.3417 10362.2233 6876.2141 89.0989 -67865.3399 -590.8919 0.0000 0.0000 21994.6322 -27222.7215 310.8653 -49217.3537 -27046.9679 310.6002 -332.0772 -287.7558 310642.2984 0.9641 0.3926 LDB: ============= START OF LOAD BALANCING ============== 12014.4 LDB: ============== END OF LOAD BALANCING =============== 12014.4 LDB: =============== DONE WITH MIGRATION ================ 12014.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12014.8 LDB: Largest compute 98 load 0.042949 is 14.2% of average load 0.301653 LDB: Average compute 0.010284 is 3.4% of average load 0.301653 LDB: TIME 12014.8 LOAD: AVG 0.301653 MAX 0.327309 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 12014.8 LOAD: AVG 0.301653 MAX 0.327309 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 12014.8 LOAD: AVG 0.301653 MAX 0.318038 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 12014.8 LDB: =============== DONE WITH MIGRATION ================ 12014.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43883500 -15.4547 -48.8396 -102.712 -48.8396 -493.537 213.25 -102.712 213.25 316.061 GPRESSURE: 43883500 -45.5925 -337.424 -4.48546 -67.6552 -371.321 35.5923 -156.069 188.545 207.999 PRESSAVG: 43883500 -6.82971 33.7838 64.9628 33.7838 -6.74608 -30.1832 64.9628 -30.1832 -2.02092 GPRESSAVG: 43883500 -8.47577 35.2312 66.5667 32.1569 -5.37161 -30.6648 65.2895 -31.6963 -2.17971 TIMING: 43883500 CPU: 12015.9, 0.00851258/step Wall: 12015.9, 0.00851258/step, 14.4631 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43883500 1852.7535 10494.0197 6899.8186 72.4398 -67728.5458 -759.0346 0.0000 0.0000 22058.8212 -27109.7276 311.7725 -49168.5488 -26935.4105 311.3409 -64.3103 -69.6382 310513.7329 -5.1989 -5.3424 PRESSURE: 43884000 -288.513 198.906 269.28 198.906 -574.178 390.922 269.28 390.922 361.349 GPRESSURE: 43884000 -176.239 135.502 310.643 194.835 -520.283 493.851 196.019 551.089 274.102 PRESSAVG: 43884000 7.50194 -12.821 -10.5646 -12.821 -63.4715 38.6578 -10.5646 38.6578 -0.050354 GPRESSAVG: 43884000 8.38958 -11.908 -9.81265 -11.7924 -62.6262 39.4809 -14.0239 40.9559 -0.938677 TIMING: 43884000 CPU: 12020.1, 0.00848205/step Wall: 12020.1, 0.00848205/step, 14.4101 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43884000 1862.6177 10481.3979 6856.5947 78.3231 -67438.4441 -821.1679 0.0000 0.0000 21801.4313 -27179.2472 308.1346 -48980.6786 -27022.3421 310.7181 -167.1139 -140.8066 311101.7347 -18.6733 -18.3918 PRESSURE: 43884500 -214.476 -6.60848 -75.6215 -6.60848 -271.973 150.09 -75.6215 150.09 155.441 GPRESSURE: 43884500 -201.599 -7.75268 -24.0291 381.101 -272.861 204.722 -57.5153 -25.1369 162.525 PRESSAVG: 43884500 -5.94168 37.8318 -24.3934 37.8318 -8.59818 10.2744 -24.3934 10.2744 51.3776 GPRESSAVG: 43884500 -5.93826 37.1993 -25.2645 38.1732 -7.98105 7.68763 -23.3092 9.14385 53.5525 TIMING: 43884500 CPU: 12024.4, 0.00856471/step Wall: 12024.4, 0.00856471/step, 14.5493 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43884500 1866.9521 10406.5872 6839.4638 85.2381 -67748.6395 -771.6627 0.0000 0.0000 22104.2685 -27217.7925 312.4148 -49322.0609 -27040.7160 310.6852 -110.3360 -103.9782 310509.7018 12.2793 13.2110 LDB: ============= START OF LOAD BALANCING ============== 12028.1 LDB: ============== END OF LOAD BALANCING =============== 12028.1 LDB: =============== DONE WITH MIGRATION ================ 12028.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12028.4 LDB: Largest compute 2942 load 0.043485 is 14.4% of average load 0.301353 LDB: Average compute 0.010271 is 3.4% of average load 0.301353 LDB: TIME 12028.4 LOAD: AVG 0.301353 MAX 0.323819 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 12028.4 LOAD: AVG 0.301353 MAX 0.323819 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 12028.4 LOAD: AVG 0.301353 MAX 0.317581 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 12028.4 LDB: =============== DONE WITH MIGRATION ================ 12028.4 Info: useSync: 1 useProxySync: 0 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 608.794 -140.094 -75.8642 -140.094 -104.032 258.441 -75.8642 258.441 173.004 GPRESSURE: 43885000 612.748 -158.424 -142.952 63.6137 -100.125 280.638 -7.06001 151.389 179.904 PRESSAVG: 43885000 -23.515 95.713 -47.0574 95.713 -8.05531 85.7608 -47.0574 85.7608 -18.2237 GPRESSAVG: 43885000 -24.4285 94.6066 -45.4532 96.1923 -8.1397 87.5003 -47.2632 88.404 -17.423 TIMING: 43885000 CPU: 12028.7, 0.00858466/step Wall: 12028.7, 0.00858466/step, 14.582 hours remaining, 3850.585938 MB of memory 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 1823.1846 10406.3638 6925.5452 77.4041 -67689.7706 -593.4171 0.0000 0.0000 21739.1727 -27311.5173 307.2547 -49050.6900 -27140.4151 310.3624 225.9222 230.8426 310031.1681 -16.5980 -16.6637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43885000 PRESSURE: 43885500 708.334 -2.75683 24.547 -2.75683 108.416 -223.819 24.547 -223.819 488.447 GPRESSURE: 43885500 666.13 -74.0004 122.098 1.52713 217.281 -366 182.709 -157.588 503.642 PRESSAVG: 43885500 -23.0461 -29.7373 23.359 -29.7373 70.294 20.4341 23.359 20.4341 13.1921 GPRESSAVG: 43885500 -22.656 -28.569 22.3396 -29.7525 71.9244 21.3573 22.8864 19.1795 11.9202 TIMING: 43885500 CPU: 12032.9, 0.00851024/step Wall: 12032.9, 0.00851024/step, 14.4544 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43885500 1817.4749 10412.4919 6810.6078 83.8622 -67918.4142 -510.7862 0.0000 0.0000 21982.6600 -27322.1037 310.6961 -49304.7637 -27148.7920 311.0234 435.0655 462.3511 310294.0720 20.1467 20.3962 PRESSURE: 43886000 -76.9453 -205.852 27.0455 -205.852 -302.233 188.74 27.0455 188.74 -978.73 GPRESSURE: 43886000 -342.919 -160.536 69.8141 -191.313 -236.73 197.949 -34.5136 321.525 -764.219 PRESSAVG: 43886000 -29.7335 -57.5238 10.7242 -57.5238 -0.651663 31.0794 10.7242 31.0794 4.60942 GPRESSAVG: 43886000 -29.1081 -58.4685 10.4678 -57.8854 -0.0869638 29.5224 7.75695 30.6459 5.59106 TIMING: 43886000 CPU: 12037.2, 0.00844381/step Wall: 12037.2, 0.00844381/step, 14.3404 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43886000 1909.6418 10451.3792 6898.3175 76.0332 -67438.0353 -823.8596 0.0000 0.0000 21840.4121 -27086.1111 308.6856 -48926.5232 -26917.3023 310.7643 -452.6361 -447.9559 311310.5708 -8.5919 -7.8680 LDB: ============= START OF LOAD BALANCING ============== 12041.7 LDB: ============== END OF LOAD BALANCING =============== 12041.7 LDB: =============== DONE WITH MIGRATION ================ 12041.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12042 LDB: Largest compute 1414 load 0.041538 is 13.9% of average load 0.298954 LDB: Average compute 0.010224 is 3.4% of average load 0.298954 LDB: TIME 12042 LOAD: AVG 0.298954 MAX 0.325485 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 12042 LOAD: AVG 0.298954 MAX 0.325485 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 12042 LOAD: AVG 0.298954 MAX 0.315388 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 12042 LDB: =============== DONE WITH MIGRATION ================ 12042 Info: useSync: 1 useProxySync: 0 PRESSURE: 43886500 491.471 -240.819 -271.869 -240.819 278.293 186.006 -271.869 186.006 476.268 GPRESSURE: 43886500 629.567 -228.902 -161.611 -388.703 411.683 257.687 -346.336 255.193 245.696 PRESSAVG: 43886500 7.68508 -32.8411 59.8427 -32.8411 -34.9616 51.016 59.8427 51.016 3.33435 GPRESSAVG: 43886500 9.6388 -31.7602 62.0271 -35.2163 -35.9023 49.5113 57.8471 53.1518 2.02901 TIMING: 43886500 CPU: 12041.4, 0.00847642/step Wall: 12041.4, 0.00847642/step, 14.3946 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43886500 1863.9491 10470.6031 6819.0284 90.1054 -67680.8977 -653.8542 0.0000 0.0000 22058.9963 -27032.0697 311.7750 -49091.0660 -26864.9176 311.3955 415.3438 428.9820 311153.6207 -7.9807 -8.0782 PRESSURE: 43887000 13.0676 -37.8379 201.931 -37.8379 361.701 -361.699 201.931 -361.699 224.453 GPRESSURE: 43887000 175.925 186.58 31.6916 -86.9647 243.799 -426.055 332.354 -167.944 316.812 PRESSAVG: 43887000 34.8836 -66.1691 40.2229 -66.1691 -58.8443 43.596 40.2229 43.596 14.2788 GPRESSAVG: 43887000 34.6828 -65.1569 38.4002 -65.6947 -59.5792 44.4798 40.1661 42.1167 12.5124 TIMING: 43887000 CPU: 12045.6, 0.00846165/step Wall: 12045.6, 0.00846165/step, 14.3684 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43887000 1887.1124 10313.4128 6843.0948 87.1207 -67693.4511 -587.7279 0.0000 0.0000 22136.7228 -27013.7156 312.8735 -49150.4384 -26829.1601 311.1480 199.7405 245.5118 312249.4306 -3.2273 -4.1280 PRESSURE: 43887500 291.369 -328.071 -194.13 -328.071 -303.402 -92.7696 -194.13 -92.7696 717.156 GPRESSURE: 43887500 238.194 -143.323 -314.683 -347.581 -195.815 -15.3899 -175.585 -110.776 661.012 PRESSAVG: 43887500 -25.0519 -17.5455 37.5281 -17.5455 -38.3 -14.8513 37.5281 -14.8513 11.6172 GPRESSAVG: 43887500 -27.9375 -17.0088 38.5939 -18.0011 -38.703 -14.6256 36.8311 -15.5309 11.8811 TIMING: 43887500 CPU: 12049.9, 0.00849702/step Wall: 12049.9, 0.00849702/step, 14.4272 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43887500 1902.2257 10249.0108 6786.4404 77.5264 -67612.9241 -503.4570 0.0000 0.0000 22178.2232 -26922.9545 313.4601 -49101.1777 -26748.4875 312.5972 235.0410 234.4636 312364.5279 -17.2449 -18.2531 LDB: ============= START OF LOAD BALANCING ============== 12055.2 LDB: ============== END OF LOAD BALANCING =============== 12055.2 LDB: =============== DONE WITH MIGRATION ================ 12055.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12055.6 LDB: Largest compute 128 load 0.043228 is 14.4% of average load 0.300246 LDB: Average compute 0.010246 is 3.4% of average load 0.300246 LDB: TIME 12055.6 LOAD: AVG 0.300246 MAX 0.330674 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 12055.6 LOAD: AVG 0.300246 MAX 0.330674 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 12055.6 LOAD: AVG 0.300246 MAX 0.316301 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 12055.6 LDB: =============== DONE WITH MIGRATION ================ 12055.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43888000 -99.5036 149.241 -82.8669 149.241 465.879 591.001 -82.8669 591.001 469.15 GPRESSURE: 43888000 -84.0081 118.084 -134.251 -37.2961 394.707 490.725 3.62794 475.757 547.384 PRESSAVG: 43888000 -4.70345 -10.6206 40.4075 -10.6206 -41.9124 -17.5946 40.4075 -17.5946 -14.1286 GPRESSAVG: 43888000 -4.27368 -8.89457 40.982 -9.89816 -43.6741 -17.2112 41.4816 -18.2719 -13.3262 TIMING: 43888000 CPU: 12054.1, 0.00847331/step Wall: 12054.1, 0.00847331/step, 14.3858 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43888000 1877.2562 10290.9328 6858.2618 86.3653 -67500.6004 -617.9910 0.0000 0.0000 22003.7068 -27002.0685 310.9935 -49005.7753 -26830.9031 311.6982 278.5085 286.0276 312160.5907 -20.2481 -20.4247 PRESSURE: 43888500 458.896 -192.856 -413.297 -192.856 138.399 305.479 -413.297 305.479 358.239 GPRESSURE: 43888500 371.52 -254.966 -304.614 -257.453 238.629 274.843 -446.59 34.8884 387.651 PRESSAVG: 43888500 39.8835 23.2157 25.8148 23.2157 -39.4409 34.5784 25.8148 34.5784 -0.603179 GPRESSAVG: 43888500 41.7514 23.0871 25.0963 22.2309 -38.2531 35.1701 23.7494 34.2915 -1.13954 TIMING: 43888500 CPU: 12058.3, 0.00845206/step Wall: 12058.3, 0.00845206/step, 14.3485 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43888500 1851.6288 10289.7989 6884.7144 78.5873 -67882.4476 -618.8539 0.0000 0.0000 22017.6838 -27378.8882 311.1911 -49396.5720 -27202.6036 310.5235 318.5114 332.6003 309486.4887 -0.0535 0.7862 PRESSURE: 43889000 -184.54 -379.253 -115.947 -379.253 -258.377 205.064 -115.947 205.064 8.80585 GPRESSURE: 43889000 -312.783 -159.654 -166.098 -306.523 -102.374 101.023 -129.732 436.696 61.7686 PRESSAVG: 43889000 10.4392 -23.049 20.926 -23.049 -61.1862 -20.234 20.926 -20.234 -7.58098 GPRESSAVG: 43889000 8.51532 -22.6913 21.5421 -23.7684 -59.7099 -20.1497 19.6488 -19.8253 -7.77512 TIMING: 43889000 CPU: 12062.6, 0.0085251/step Wall: 12062.6, 0.0085251/step, 14.4714 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43889000 1877.3044 10430.8421 6869.9563 86.5100 -67639.4681 -635.7362 0.0000 0.0000 21834.0810 -27176.5106 308.5961 -49010.5916 -26999.4029 310.5628 -144.7036 -117.7959 310921.1776 -19.4427 -19.6566 PRESSURE: 43889500 -747.125 -219.264 6.71798 -219.264 -25.4523 -300.465 6.71798 -300.465 -648.173 GPRESSURE: 43889500 -754.875 -187.033 16.2974 -190.324 -9.76719 -114.025 9.38956 -364.629 -561.42 PRESSAVG: 43889500 3.73324 9.55227 83.1268 9.55227 5.53045 0.217259 83.1268 0.217259 -15.9364 GPRESSAVG: 43889500 5.37081 8.61889 82.2192 9.84873 6.12974 0.503593 81.979 -0.700435 -14.9634 TIMING: 43889500 CPU: 12066.8, 0.00850163/step Wall: 12066.8, 0.00850163/step, 14.4303 hours remaining, 3850.585938 MB of memory in use. ENERGY: 43889500 1833.8387 10463.7274 6829.1222 80.2892 -67346.5672 -979.3930 0.0000 0.0000 21883.5271 -27235.4555 309.2949 -49118.9826 -27069.0441 310.4395 -473.5834 -442.0210 311131.9013 -2.2242 -1.1543 LDB: ============= START OF LOAD BALANCING ============== 12068.8 LDB: ============== END OF LOAD BALANCING =============== 12068.8 LDB: =============== DONE WITH MIGRATION ================ 12068.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12069.2 LDB: Largest compute 2882 load 0.043731 is 14.5% of average load 0.301018 LDB: Average compute 0.010268 is 3.4% of average load 0.301018 LDB: TIME 12069.2 LOAD: AVG 0.301018 MAX 0.325904 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.59 MB LDB: TIME 12069.2 LOAD: AVG 0.301018 MAX 0.325904 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: TIME 12069.2 LOAD: AVG 0.301018 MAX 0.317535 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.59 MB LDB: ============== END OF LOAD BALANCING =============== 12069.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12069.2 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 224.99 -111.312 -4.47964 -111.312 57.4755 45.7107 -4.47964 45.7107 309.584 GPRESSURE: 43890000 176.606 -133.664 1.53011 -149.502 -4.24839 41.3411 91.1815 25.2087 410.556 PRESSAVG: 43890000 9.97631 -82.4232 35.3484 -82.4232 -15.6153 -33.5179 35.3484 -33.5179 30.5103 GPRESSAVG: 43890000 9.24271 -81.8333 34.0862 -83.0432 -12.9473 -32.2558 35.3462 -35.1007 30.1059 TIMING: 43890000 CPU: 12071.1, 0.00857103/step Wall: 12071.1, 0.00857103/step, 14.5469 hours remaining, 3850.718750 MB of memory 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 1841.7243 10329.1297 6876.9411 86.8234 -67684.4680 -688.0959 0.0000 0.0000 22185.9820 -27051.9633 313.5697 -49237.9454 -26875.3285 311.1434 197.3498 194.3046 310626.4220 8.2904 8.8004 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43890000 PRESSURE: 43890500 266.737 32.4339 -357.549 32.4339 -109.619 14.3577 -357.549 14.3577 -354.952 GPRESSURE: 43890500 241.419 -13.3675 -333.219 -41.7788 -155.781 183.473 -205.53 103.887 -229.115 PRESSAVG: 43890500 6.40496 3.32854 22.791 3.32854 -43.0269 19.751 22.791 19.751 6.318 GPRESSAVG: 43890500 6.57047 3.70118 21.2348 2.5604 -44.877 21.0612 23.0628 20.4959 6.82144 TIMING: 43890500 CPU: 12075.4, 0.00848415/step Wall: 12075.4, 0.00848415/step, 14.3983 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43890500 1820.7822 10334.2088 6780.9762 76.0661 -67689.9787 -548.6334 0.0000 0.0000 21868.5293 -27358.0495 309.0830 -49226.5788 -27175.0608 310.9201 -65.9446 -47.8256 312240.3110 -10.1013 -10.4950 PRESSURE: 43891000 -0.136479 -398.082 677.821 -398.082 -152.898 56.7259 677.821 56.7259 90.0795 GPRESSURE: 43891000 -137.475 -324.985 797.933 -392.165 -122.421 83.4358 855.419 -96.3223 247.833 PRESSAVG: 43891000 22.3212 -0.658159 11.6277 -0.658159 -8.0087 -16.5506 11.6277 -16.5506 4.51587 GPRESSAVG: 43891000 23.706 -1.48702 10.7433 3.06802 -8.85335 -18.9225 12.0415 -16.7221 3.55392 TIMING: 43891000 CPU: 12079.6, 0.00852943/step Wall: 12079.6, 0.00852943/step, 14.474 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43891000 1815.1467 10340.0294 6915.2029 80.0469 -67938.9259 -589.4923 0.0000 0.0000 22153.3041 -27224.6882 313.1079 -49377.9923 -27046.4146 309.7264 -20.9849 -4.0210 309822.2936 6.2761 6.1355 LDB: ============= START OF LOAD BALANCING ============== 12082.5 LDB: ============== END OF LOAD BALANCING =============== 12082.5 LDB: =============== DONE WITH MIGRATION ================ 12082.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12082.8 LDB: Largest compute 130 load 0.042403 is 14.1% of average load 0.300524 LDB: Average compute 0.010271 is 3.4% of average load 0.300524 LDB: TIME 12082.8 LOAD: AVG 0.300524 MAX 0.332314 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12082.8 LOAD: AVG 0.300524 MAX 0.332314 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12082.8 LOAD: AVG 0.300524 MAX 0.316985 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12082.8 LDB: =============== DONE WITH MIGRATION ================ 12082.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43891500 645.794 -293.481 -165.77 -293.481 503.644 -148.218 -165.77 -148.218 10.8235 GPRESSURE: 43891500 626.459 -116.491 -119.691 -401.984 606.914 -288.78 -299.765 248.353 19.7415 PRESSAVG: 43891500 0.27261 -19.3429 7.02551 -19.3429 32.2677 -19.9684 7.02551 -19.9684 -8.73067 GPRESSAVG: 43891500 2.45479 -18.3091 5.66407 -18.6136 31.5009 -20.447 8.1855 -19.9414 -8.91299 TIMING: 43891500 CPU: 12083.9, 0.00853727/step Wall: 12083.9, 0.00853727/step, 14.4861 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43891500 1874.7212 10376.8017 6842.0307 66.3511 -68050.9233 -720.3681 0.0000 0.0000 21980.8653 -27630.5215 310.6707 -49611.3868 -27461.4370 310.1000 386.7539 417.7051 308597.7776 7.9366 8.3476 PRESSURE: 43892000 198.196 193.143 -92.9886 193.143 85.5837 161.969 -92.9886 161.969 143.473 GPRESSURE: 43892000 176.839 232.83 -124.992 235.608 105.744 15.7965 39.4514 208.805 220.892 PRESSAVG: 43892000 -50.9547 -36.0931 -27.0734 -36.0931 40.3096 51.7959 -27.0734 51.7959 -14.176 GPRESSAVG: 43892000 -50.9248 -39.5951 -26.2129 -35.9491 40.9105 50.4178 -28.3166 51.6483 -12.5591 TIMING: 43892000 CPU: 12088.2, 0.00849374/step Wall: 12088.2, 0.00849374/step, 14.411 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43892000 1803.3410 10331.0894 6839.7347 80.5788 -67685.3675 -635.7804 0.0000 0.0000 21840.5326 -27425.8714 308.6873 -49266.4040 -27250.8707 309.0746 142.4176 167.8252 309886.3120 -8.2737 -7.5245 PRESSURE: 43892500 -373.571 -63.897 204.84 -63.897 310.312 -458.642 204.84 -458.642 -229.584 GPRESSURE: 43892500 -265.47 80.6863 109.665 72.5054 331.934 -425.939 210.123 -371.887 -330.809 PRESSAVG: 43892500 -54.4749 -11.4743 -23.4991 -11.4743 65.5658 31.5875 -23.4991 31.5875 2.04865 GPRESSAVG: 43892500 -55.2214 -12.4866 -20.8447 -11.3954 64.9323 32.3576 -26.0854 30.0026 2.83933 TIMING: 43892500 CPU: 12092.4, 0.00850854/step Wall: 12092.4, 0.00850854/step, 14.435 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43892500 1843.0762 10369.0593 6831.3711 80.6220 -67747.5861 -711.8600 0.0000 0.0000 21942.2141 -27393.1035 310.1244 -49335.3175 -27222.5218 309.4104 -97.6142 -88.1151 310252.2005 4.3799 4.1834 LDB: ============= START OF LOAD BALANCING ============== 12096.1 LDB: ============== END OF LOAD BALANCING =============== 12096.1 LDB: =============== DONE WITH MIGRATION ================ 12096.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12096.4 LDB: Largest compute 130 load 0.044579 is 14.8% of average load 0.301232 LDB: Average compute 0.010262 is 3.4% of average load 0.301232 LDB: TIME 12096.4 LOAD: AVG 0.301232 MAX 0.322447 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12096.4 LOAD: AVG 0.301232 MAX 0.322447 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12096.4 LOAD: AVG 0.301232 MAX 0.31748 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12096.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12096.4 PRESSURE: 43893000 -581.814 -88.7022 157.217 -88.7022 -19.7595 145.67 157.217 145.67 10.8476 GPRESSURE: 43893000 -431.237 -218.287 112.021 -150.378 -46.942 213.905 -0.734225 -134.968 -71.8952 PRESSAVG: 43893000 -64.764 7.64582 -24.2994 7.64582 26.2491 7.27814 -24.2994 7.27814 -9.63855 GPRESSAVG: 43893000 -63.7376 8.23421 -25.3384 5.89128 28.3763 8.53268 -22.9566 6.58511 -10.7091 TIMING: 43893000 CPU: 12096.6, 0.00848152/step Wall: 12096.6, 0.00848152/step, 14.388 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43893000 1900.1792 10347.2092 6850.9617 78.4189 -67834.8353 -583.2722 0.0000 0.0000 21733.1772 -27508.1613 307.1699 -49241.3386 -27346.3443 309.4255 -196.9087 -183.3581 311471.6732 -16.0511 -15.3568 PRESSURE: 43893500 346.646 143.619 -33.9595 143.619 52.7217 -86.7779 -33.9595 -86.7779 859.09 GPRESSURE: 43893500 385.825 125.768 -47.8595 48.8852 55.3395 -125.391 5.87181 -59.3483 765.086 PRESSAVG: 43893500 -13.6541 -25.4236 -26.282 -25.4236 -5.50719 -27.6821 -26.282 -27.6821 -20.7154 GPRESSAVG: 43893500 -12.5921 -24.2868 -26.9163 -25.4988 -7.05743 -26.3303 -24.6824 -27.5352 -21.6445 TIMING: 43893500 CPU: 12100.9, 0.00848786/step Wall: 12100.9, 0.00848786/step, 14.3975 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43893500 1888.1172 10284.4868 6829.7425 85.5323 -67836.7132 -600.2489 0.0000 0.0000 22037.3313 -27311.7520 311.4688 -49349.0833 -27145.2098 309.5733 419.4858 402.0832 310989.9828 -13.2922 -13.7647 PRESSURE: 43894000 -726.303 -229.747 -316.442 -229.747 139.827 37.8344 -316.442 37.8344 -475.059 GPRESSURE: 43894000 -630.264 -156.43 -62.8405 -109.149 34.3303 166.801 -259.075 -301.511 -420.561 PRESSAVG: 43894000 4.01062 -4.13843 -12.0376 -4.13843 33.165 -14.351 -12.0376 -14.351 44.3734 GPRESSAVG: 43894000 3.55496 -3.32963 -11.4695 -4.89755 33.4404 -14.7355 -12.0914 -14.7576 46.2799 TIMING: 43894000 CPU: 12105.2, 0.008518/step Wall: 12105.2, 0.008518/step, 14.4475 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43894000 1916.3760 10465.0914 6815.6448 85.9158 -67871.2003 -756.7276 0.0000 0.0000 21701.7199 -27643.1800 306.7253 -49344.8999 -27471.2729 309.2169 -353.8449 -338.8315 311726.8698 27.1830 27.7584 LDB: ============= START OF LOAD BALANCING ============== 12109.7 LDB: ============== END OF LOAD BALANCING =============== 12109.7 LDB: =============== DONE WITH MIGRATION ================ 12109.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12110 LDB: Largest compute 87 load 0.042589 is 14.2% of average load 0.300652 LDB: Average compute 0.010242 is 3.4% of average load 0.300652 LDB: TIME 12110 LOAD: AVG 0.300652 MAX 0.328209 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12110 LOAD: AVG 0.300652 MAX 0.328209 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12110 LOAD: AVG 0.300652 MAX 0.317156 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12110 LDB: =============== DONE WITH MIGRATION ================ 12110 Info: useSync: 1 useProxySync: 0 PRESSURE: 43894500 130.158 -236.856 144.307 -236.856 -318.394 -50.177 144.307 -50.177 108.503 GPRESSURE: 43894500 188.312 -300.053 143.835 -123.991 -271.431 154.94 -52.0972 -108.693 5.53043 PRESSAVG: 43894500 8.38376 39.5387 -56.8111 39.5387 22.8914 47.6225 -56.8111 47.6225 -10.4391 GPRESSAVG: 43894500 6.90125 38.9324 -56.1247 39.87 25.0554 46.8997 -56.6996 46.2106 -10.5874 TIMING: 43894500 CPU: 12109.4, 0.00852665/step Wall: 12109.4, 0.00852665/step, 14.461 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43894500 1955.7245 10361.2221 6867.0280 85.0442 -67831.9266 -516.1345 0.0000 0.0000 21911.5004 -27167.5420 309.6903 -49079.0424 -26995.2578 308.8330 -26.5774 -25.8630 311362.2911 6.9453 7.1231 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 -364.625 61.8213 -239.857 61.8213 69.4394 -101.383 -239.857 -101.383 -17.7205 GPRESSURE: 43895000 -269.716 77.5451 -307.912 183.521 7.84686 207.416 -57.5438 -343.33 10.8458 PRESSAVG: 43895000 -7.24627 -54.905 -79.2225 -54.905 -17.3227 -25.6037 -79.2225 -25.6037 2.50854 GPRESSAVG: 43895000 -7.0024 -52.9732 -79.667 -53.9815 -18.4624 -24.3854 -79.8226 -26.7936 2.5907 TIMING: 43895000 CPU: 12113.7, 0.00852961/step Wall: 12113.7, 0.00852961/step, 14.4648 hours remaining, 3850.718750 MB of memory 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 1887.4043 10342.6525 6862.3893 83.2100 -67580.9705 -747.0043 0.0000 0.0000 21971.3638 -27180.9548 310.5364 -49152.3186 -27014.5529 311.3022 -104.3021 -83.6743 311567.1251 -7.3535 -7.6247 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43895000 PRESSURE: 43895500 -1.21889 -161.589 -17.0115 -161.589 274.746 240.113 -17.0115 240.113 668.182 GPRESSURE: 43895500 163.613 -132.925 133.058 209.824 246.757 63.7111 -75.731 281.16 624.109 PRESSAVG: 43895500 -32.2671 42.2692 -3.81144 42.2692 21.2421 -59.7885 -3.81144 -59.7885 0.300713 GPRESSAVG: 43895500 -30.8102 42.1356 -5.00116 39.8159 21.1031 -61.2594 -2.60912 -57.348 1.50055 TIMING: 43895500 CPU: 12117.9, 0.00853597/step Wall: 12117.9, 0.00853597/step, 14.4744 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43895500 1857.4249 10287.5205 6865.3342 76.3129 -67910.3030 -406.6165 0.0000 0.0000 21999.6557 -27230.6712 310.9363 -49230.3270 -27049.3508 309.9141 313.9032 344.8263 309815.0014 -3.5748 -2.7355 LDB: ============= START OF LOAD BALANCING ============== 12123.3 LDB: ============== END OF LOAD BALANCING =============== 12123.3 LDB: =============== DONE WITH MIGRATION ================ 12123.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12123.7 LDB: Largest compute 87 load 0.042107 is 14.0% of average load 0.301469 LDB: Average compute 0.010262 is 3.4% of average load 0.301469 LDB: TIME 12123.7 LOAD: AVG 0.301469 MAX 0.325998 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12123.7 LOAD: AVG 0.301469 MAX 0.325998 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12123.7 LOAD: AVG 0.301469 MAX 0.317226 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12123.7 LDB: =============== DONE WITH MIGRATION ================ 12123.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43896000 -50.9746 444.584 -34.6563 444.584 -479.956 505.621 -34.6563 505.621 -271.396 GPRESSURE: 43896000 -86.4136 481.147 -24.7285 437.626 -408.912 441.208 40.1866 535.701 -236.842 PRESSAVG: 43896000 -21.7022 46.2304 26.7658 46.2304 -69.2362 23.9681 26.7658 23.9681 -24.276 GPRESSAVG: 43896000 -22.7184 45.7943 27.5788 47.6143 -69.1491 25.5653 27.2021 24.075 -23.8646 TIMING: 43896000 CPU: 12122.2, 0.00854552/step Wall: 12122.2, 0.00854552/step, 14.4894 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43896000 1858.4389 10296.7677 6858.8462 87.8636 -67648.9145 -618.5761 0.0000 0.0000 22035.5180 -27130.0562 311.4431 -49165.5741 -26946.8871 310.8354 -267.4422 -244.0560 311876.3480 -38.4048 -38.5774 PRESSURE: 43896500 366.819 413.266 101.628 413.266 90.2307 -141.327 101.628 -141.327 346.128 GPRESSURE: 43896500 418.605 373.287 152.275 380.908 119.284 -133.166 123.7 -36.1015 358.174 PRESSAVG: 43896500 14.6508 18.4718 -41.6414 18.4718 -27.8406 -3.22365 -41.6414 -3.22365 1.22662 GPRESSAVG: 43896500 15.7794 18.9503 -41.1817 18.4962 -28.0924 -1.97666 -42.1387 -2.7217 2.29156 TIMING: 43896500 CPU: 12126.5, 0.00847708/step Wall: 12126.5, 0.00847709/step, 14.3722 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43896500 1858.9189 10243.9589 6866.8587 74.7346 -68034.2295 -372.4976 0.0000 0.0000 21995.3605 -27366.8955 310.8756 -49362.2560 -27199.7027 310.5517 267.7256 298.6877 310491.4190 -3.9877 -3.3405 PRESSURE: 43897000 -461.751 -159.574 -98.345 -159.574 -475.257 424.55 -98.345 424.55 638.389 GPRESSURE: 43897000 -431.218 -175.468 -2.83458 -253.178 -349.709 304.458 -146.404 365.017 532.664 PRESSAVG: 43897000 -8.19943 -66.9931 27.7414 -66.9931 3.38424 -14.2997 27.7414 -14.2997 5.70065 GPRESSAVG: 43897000 -7.22938 -66.6847 27.2483 -66.7578 3.57911 -15.3775 27.4252 -13.8025 5.35504 TIMING: 43897000 CPU: 12130.7, 0.0085225/step Wall: 12130.7, 0.0085225/step, 14.448 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43897000 1891.7924 10365.0236 6775.9596 80.4582 -67998.7778 -532.4348 0.0000 0.0000 21955.3353 -27462.6435 310.3099 -49417.9788 -27292.0136 309.6371 -99.5393 -82.7542 311416.5391 0.2952 0.5683 PRESSURE: 43897500 34.1081 -179.166 40.6748 -179.166 -8.65505 422.515 40.6748 422.515 33.3053 GPRESSURE: 43897500 -62.3256 -69.2505 0.28288 -220.119 81.4536 377.405 75.888 369.468 43.54 PRESSAVG: 43897500 -22.9898 -74.0472 -38.8698 -74.0472 -6.31638 -1.19023 -38.8698 -1.19023 -4.03435 GPRESSAVG: 43897500 -24.2836 -74.1294 -38.6106 -75.3238 -5.51097 -1.55509 -38.1627 -1.07746 -3.20162 TIMING: 43897500 CPU: 12135, 0.00854403/step Wall: 12135, 0.00854402/step, 14.4833 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43897500 1867.5627 10366.9879 6824.3918 87.6210 -67742.7969 -634.0722 0.0000 0.0000 22042.9105 -27187.3952 311.5476 -49230.3057 -27022.7192 309.8411 19.5861 20.8893 310977.3089 -11.1135 -10.9987 LDB: ============= START OF LOAD BALANCING ============== 12137 LDB: ============== END OF LOAD BALANCING =============== 12137 LDB: =============== DONE WITH MIGRATION ================ 12137 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12137.3 LDB: Largest compute 130 load 0.044160 is 14.7% of average load 0.300479 LDB: Average compute 0.010246 is 3.4% of average load 0.300479 LDB: TIME 12137.3 LOAD: AVG 0.300479 MAX 0.32273 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12137.3 LOAD: AVG 0.300479 MAX 0.32273 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12137.3 LOAD: AVG 0.300479 MAX 0.316973 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12137.3 LDB: =============== DONE WITH MIGRATION ================ 12137.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43898000 -303.179 -165.881 -4.74715 -165.881 -245.724 -205.15 -4.74715 -205.15 61.844 GPRESSURE: 43898000 -263.272 -83.8935 -124.092 -31.0871 -204.878 -212.919 31.2572 -317.586 -6.83565 PRESSAVG: 43898000 29.4221 6.60856 -66.0007 6.60856 -1.30535 47.6121 -66.0007 47.6121 -11.9291 GPRESSAVG: 43898000 31.4136 6.75089 -65.5336 6.52457 -2.60924 47.3638 -65.3082 48.2201 -12.4961 TIMING: 43898000 CPU: 12139.3, 0.00852793/step Wall: 12139.3, 0.00852793/step, 14.4548 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43898000 1866.8175 10455.1918 6832.0190 96.4885 -67916.2556 -544.3644 0.0000 0.0000 22063.3185 -27146.7847 311.8361 -49210.1032 -26979.1289 311.4702 -162.3529 -158.3286 310094.9098 5.3959 5.4361 PRESSURE: 43898500 50.5498 36.3635 18.5927 36.3635 299.044 66.4972 18.5927 66.4972 881.042 GPRESSURE: 43898500 168.302 -194.363 -53.3779 -70.7569 371.976 177.945 -73.5313 -39.6213 758.525 PRESSAVG: 43898500 -57.6002 8.5893 -39.8304 8.5893 6.56303 38.1463 -39.8304 38.1463 16.7158 GPRESSAVG: 43898500 -57.7218 9.45653 -38.9713 7.45882 5.27666 39.1534 -39.6248 39.0334 14.7668 TIMING: 43898500 CPU: 12143.5, 0.00850058/step Wall: 12143.5, 0.00850058/step, 14.4073 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43898500 1858.8153 10389.0494 6802.2463 80.7655 -67701.7610 -653.5820 0.0000 0.0000 21905.5599 -27318.9065 309.6063 -49224.4665 -27141.3951 310.5626 410.2119 432.9344 310452.4219 -11.4404 -12.5594 PRESSURE: 43899000 -456.068 344.773 -77.5186 344.773 -574.761 321.376 -77.5186 321.376 160.23 GPRESSURE: 43899000 -442.893 172.323 -96.6541 353.599 -431.047 248.467 -145.555 162.814 78.6636 PRESSAVG: 43899000 1.49305 21.3561 -18.9784 21.3561 16.9116 25.4113 -18.9784 25.4113 -35.5001 GPRESSAVG: 43899000 -0.75154 19.4747 -19.6888 22.8398 16.8163 26.1294 -18.0507 24.8212 -35.5667 TIMING: 43899000 CPU: 12147.7, 0.00848736/step Wall: 12147.7, 0.00848736/step, 14.3837 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43899000 1885.7228 10394.9023 6820.9312 81.3540 -67915.1187 -529.2181 0.0000 0.0000 21972.8151 -27288.6114 310.5569 -49261.4264 -27128.0472 310.0134 -290.1999 -265.0921 311490.8721 -5.6985 -6.5006 LDB: ============= START OF LOAD BALANCING ============== 12150.6 LDB: ============== END OF LOAD BALANCING =============== 12150.6 LDB: =============== DONE WITH MIGRATION ================ 12150.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12150.9 LDB: Largest compute 89 load 0.042117 is 14.0% of average load 0.301161 LDB: Average compute 0.010259 is 3.4% of average load 0.301161 LDB: TIME 12150.9 LOAD: AVG 0.301161 MAX 0.334946 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12150.9 LOAD: AVG 0.301161 MAX 0.334946 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12150.9 LOAD: AVG 0.301161 MAX 0.317313 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12150.9 LDB: =============== DONE WITH MIGRATION ================ 12150.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43899500 53.8664 145.352 309.77 145.352 -426.629 -82.5313 309.77 -82.5313 -510.876 GPRESSURE: 43899500 -139.29 304.144 256.899 205.183 -281.354 35.8769 201.924 -7.27162 -425.446 PRESSAVG: 43899500 -1.1604 52.8313 -18.0071 52.8313 14.5162 48.2428 -18.0071 48.2428 23.7382 GPRESSAVG: 43899500 -0.81362 53.5065 -17.0946 53.2622 11.7171 46.8444 -16.8487 48.6268 25.1429 TIMING: 43899500 CPU: 12152, 0.0085278/step Wall: 12152, 0.0085278/step, 14.4511 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43899500 1920.2028 10373.3855 6775.5163 72.7861 -67730.4597 -773.2162 0.0000 0.0000 21959.1877 -27402.5975 310.3643 -49361.7852 -27231.2186 310.2625 -294.5462 -282.0299 311081.7950 12.3647 12.0155 WRITING COORDINATES TO DCD FILE AT STEP 43900000 WRITING COORDINATES TO RESTART FILE AT STEP 43900000 FINISHED WRITING RESTART COORDINATES PRESSURE: 43900000 -56.4246 -2.94444 -57.3276 -2.94444 150.014 -160.502 -57.3276 -160.502 29.4637 GPRESSURE: 43900000 53.8898 23.768 -172.34 -110.319 205.145 -248.482 30.0758 -196.052 -47.5367 PRESSAVG: 43900000 -74.0875 33.8444 38.1629 33.8444 48.5004 -32.931 38.1629 -32.931 31.1902 GPRESSAVG: 43900000 -73.008 33.7442 38.0125 32.3346 51.0217 -32.894 37.4463 -32.8661 30.3825 TIMING: 43900000 CPU: 12156.3, 0.00851485/step Wall: 12156.3, 0.00851485/step, 14.4279 hours remaining, 3850.718750 MB of memory 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 1888.4906 10381.1524 6809.4495 89.1763 -67984.7593 -447.9029 0.0000 0.0000 21929.4661 -27334.9272 309.9442 -49264.3933 -27164.4841 310.2311 41.0176 70.4994 311062.4591 1.8677 2.7987 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43900000 WRITING VELOCITIES TO RESTART FILE AT STEP 43900000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43900500 -727.096 356.094 -226.384 356.094 -755.792 -193.718 -226.384 -193.718 -176.052 GPRESSURE: 43900500 -641.286 466.671 -326.447 233.962 -645.677 -31.5272 -137.967 -31.4119 -312.479 PRESSAVG: 43900500 -23.971 19.37 8.59591 19.37 -10.2218 20.2231 8.59591 20.2231 -21.4162 GPRESSAVG: 43900500 -25.7953 20.8828 7.95834 21.4991 -9.80703 20.8506 9.8418 22.4545 -20.0977 TIMING: 43900500 CPU: 12160.6, 0.00858343/step Wall: 12160.6, 0.00858343/step, 14.5429 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43900500 1918.4355 10386.7475 6800.8655 71.1042 -67699.3847 -820.1550 0.0000 0.0000 21947.4344 -27394.9526 310.1982 -49342.3870 -27227.6178 309.7580 -552.9800 -533.1476 309932.1710 -18.5363 -18.5667 LDB: ============= START OF LOAD BALANCING ============== 12164.2 LDB: ============== END OF LOAD BALANCING =============== 12164.2 LDB: =============== DONE WITH MIGRATION ================ 12164.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12164.6 LDB: Largest compute 145 load 0.040381 is 13.4% of average load 0.301433 LDB: Average compute 0.010285 is 3.4% of average load 0.301433 LDB: TIME 12164.6 LOAD: AVG 0.301433 MAX 0.329389 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12164.6 LOAD: AVG 0.301433 MAX 0.329389 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12164.6 LOAD: AVG 0.301433 MAX 0.317893 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12164.6 LDB: =============== DONE WITH MIGRATION ================ 12164.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43901000 -66.0444 -120.487 -265.547 -120.487 -257.722 -184.609 -265.547 -184.609 -745.213 GPRESSURE: 43901000 -40.3342 -167.276 -333.233 -218.925 -223.471 -228.492 -195.95 -264.412 -729.721 PRESSAVG: 43901000 -10.9756 30.642 -12.6986 30.642 59.5212 55.8118 -12.6986 55.8118 31.6037 GPRESSAVG: 43901000 -9.93321 30.3646 -15.4271 31.384 60.8528 56.056 -13.1227 56.6425 31.9817 TIMING: 43901000 CPU: 12164.8, 0.00851384/step Wall: 12164.8, 0.00851384/step, 14.4239 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43901000 1896.6708 10356.9197 6842.9926 88.4307 -67660.8546 -774.1562 0.0000 0.0000 22042.3928 -27207.6042 311.5403 -49249.9971 -27032.6085 310.8090 -356.3262 -331.1754 310783.2270 26.7165 27.6338 PRESSURE: 43901500 -160.612 -144.867 -198.838 -144.867 459.534 113.78 -198.838 113.78 423.792 GPRESSURE: 43901500 -166.592 -86.8213 -192.849 -112.133 432.14 73.5415 -424.977 72.6239 550.461 PRESSAVG: 43901500 0.619821 4.20035 20.21 4.20035 49.5812 15.154 20.21 15.154 -6.38343 GPRESSAVG: 43901500 -0.953419 5.25884 23.8735 2.56222 50.5637 16.3814 19.0749 14.7186 -6.46788 TIMING: 43901500 CPU: 12169, 0.00845982/step Wall: 12169, 0.00845982/step, 14.3312 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43901500 1863.8408 10330.3924 6833.9960 88.2084 -67811.6725 -581.5969 0.0000 0.0000 22034.7979 -27242.0339 311.4330 -49276.8319 -27066.7829 310.8230 240.9044 272.0031 310045.7245 14.6059 14.3808 PRESSURE: 43902000 707.822 124.683 181.286 124.683 613.393 -123.596 181.286 -123.596 937.369 GPRESSURE: 43902000 756.833 119.211 347.675 166.257 683.411 137.719 94.9509 -265.734 917.803 PRESSAVG: 43902000 -31.9034 -29.5941 -0.916276 -29.5941 16.6588 -56.3583 -0.916276 -56.3583 -13.3712 GPRESSAVG: 43902000 -33.1517 -29.4687 -0.985076 -30.1799 17.3331 -57.2624 -2.48051 -55.4455 -14.2634 TIMING: 43902000 CPU: 12173.3, 0.00843951/step Wall: 12173.3, 0.00843951/step, 14.2956 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43902000 1843.5198 10366.3030 6853.4995 76.7533 -68059.6208 -324.5500 0.0000 0.0000 22043.2327 -27200.8625 311.5522 -49244.0952 -27030.8649 310.9415 752.8617 786.0158 309809.3424 -9.5386 -10.0273 LDB: ============= START OF LOAD BALANCING ============== 12177.8 LDB: ============== END OF LOAD BALANCING =============== 12177.8 LDB: =============== DONE WITH MIGRATION ================ 12177.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12178.1 LDB: Largest compute 145 load 0.042323 is 14.0% of average load 0.301380 LDB: Average compute 0.010273 is 3.4% of average load 0.301380 LDB: TIME 12178.1 LOAD: AVG 0.30138 MAX 0.3274 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12178.1 LOAD: AVG 0.30138 MAX 0.3274 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12178.1 LOAD: AVG 0.30138 MAX 0.317904 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12178.1 LDB: =============== DONE WITH MIGRATION ================ 12178.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43902500 -166.825 -267.722 92.3383 -267.722 157.851 49.6502 92.3383 49.6502 -716.091 GPRESSURE: 43902500 -181.236 17.0219 33.9384 -187.283 200.546 -2.11477 150.682 110.605 -711.594 PRESSAVG: 43902500 -20.179 -0.279156 -29.983 -0.279156 42.4679 7.37152 -29.983 7.37152 -5.12019 GPRESSAVG: 43902500 -20.2638 1.63641 -31.5386 0.149518 41.5061 6.73842 -28.5616 7.92813 -3.39174 TIMING: 43902500 CPU: 12177.5, 0.00852517/step Wall: 12177.5, 0.00852517/step, 14.4395 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43902500 1860.6843 10304.6822 6873.2304 91.5069 -67875.5214 -700.3825 0.0000 0.0000 22054.9055 -27390.8946 311.7172 -49445.8002 -27198.1474 311.5319 -241.6885 -230.7610 310150.4074 5.7229 5.9502 PRESSURE: 43903000 4.59473 208.296 14.0721 208.296 456.715 142.036 14.0721 142.036 -6.98833 GPRESSURE: 43903000 118.117 134.524 237.876 213.386 360.9 262.887 -23.071 54.4803 4.88063 PRESSAVG: 43903000 -73.3351 -19.1031 -45.4371 -19.1031 -0.840334 -88.4788 -45.4371 -88.4788 -12.0056 GPRESSAVG: 43903000 -73.6185 -20.5201 -43.7326 -19.0392 -1.53337 -89.5543 -44.7293 -86.6032 -10.3834 TIMING: 43903000 CPU: 12181.8, 0.00845241/step Wall: 12181.8, 0.00845241/step, 14.3151 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43903000 1871.4015 10385.7726 6814.5343 69.3349 -67798.8332 -610.0156 0.0000 0.0000 21903.2586 -27364.5468 309.5738 -49267.8055 -27199.8817 309.2199 151.4404 161.2991 311017.8167 -28.7270 -28.5118 PRESSURE: 43903500 -727.464 163.286 -101.456 163.286 28.0792 -139.976 -101.456 -139.976 105.431 GPRESSURE: 43903500 -663.027 -19.3459 -118.064 158.015 77.8521 24.1564 -7.92659 45.9142 66.4426 PRESSAVG: 43903500 -29.436 33.6866 -7.93993 33.6866 67.4607 10.8654 -7.93993 10.8654 -3.53172 GPRESSAVG: 43903500 -30.1719 32.3454 -8.83886 32.8711 70.6789 12.6047 -8.84945 10.1127 -3.34225 TIMING: 43903500 CPU: 12186, 0.00845519/step Wall: 12186, 0.00845519/step, 14.3186 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43903500 1850.6622 10489.8946 6876.4764 89.1168 -67799.7814 -749.3071 0.0000 0.0000 22175.6317 -27067.3069 313.4235 -49242.9386 -26894.2398 310.8361 -197.9848 -172.9108 310720.3335 11.4977 12.3883 LDB: ============= START OF LOAD BALANCING ============== 12191.4 LDB: ============== END OF LOAD BALANCING =============== 12191.4 LDB: =============== DONE WITH MIGRATION ================ 12191.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12191.7 LDB: Largest compute 87 load 0.043310 is 14.3% of average load 0.301996 LDB: Average compute 0.010287 is 3.4% of average load 0.301996 LDB: TIME 12191.7 LOAD: AVG 0.301996 MAX 0.322614 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12191.7 LOAD: AVG 0.301996 MAX 0.322614 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12191.7 LOAD: AVG 0.301996 MAX 0.318543 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12191.7 LDB: =============== DONE WITH MIGRATION ================ 12191.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43904000 -523.826 -185.582 -16.3581 -185.582 369.552 394.466 -16.3581 394.466 -404.353 GPRESSURE: 43904000 -413.359 -54.8994 69.7062 -43.2475 206.825 466.771 -72.4121 294.018 -319.2 PRESSAVG: 43904000 -123.895 11.6422 -59.423 11.6422 110.969 15.334 -59.423 15.334 6.57429 GPRESSAVG: 43904000 -122.482 12.2995 -59.7225 11.622 110.48 16.255 -59.2427 16.5575 7.08052 TIMING: 43904000 CPU: 12190.2, 0.00851832/step Wall: 12190.2, 0.00851832/step, 14.4244 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43904000 1847.8298 10415.4675 6847.0045 82.0320 -67715.2054 -762.9190 0.0000 0.0000 21827.4319 -27458.3587 308.5021 -49285.7906 -27286.9004 310.6368 -186.2090 -175.2448 310785.0862 -2.1173 -1.6406 PRESSURE: 43904500 251.36 324.685 183.139 324.685 -31.3866 123.751 183.139 123.751 -551.786 GPRESSURE: 43904500 283.768 270.732 45.5679 183.281 121.657 79.1493 -15.6534 39.5761 -618.88 PRESSAVG: 43904500 -62.745 36.6748 39.1262 36.6748 94.4171 -45.4338 39.1262 -45.4338 -41.7165 GPRESSAVG: 43904500 -64.4171 34.5859 40.2317 36.7363 92.9637 -48.801 38.0952 -47.409 -41.3414 TIMING: 43904500 CPU: 12194.5, 0.00846847/step Wall: 12194.5, 0.00846847/step, 14.3388 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43904500 1878.4762 10143.7778 6837.0756 88.6083 -67644.6154 -667.4181 0.0000 0.0000 21849.2009 -27514.8948 308.8098 -49364.0957 -27338.5912 309.7857 -110.6040 -71.1520 309955.0623 -3.3482 -4.2649 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 142.693 90.3274 363.56 90.3274 116.463 163.051 363.56 163.051 -114.996 GPRESSURE: 43905000 65.0208 -62.9008 412.436 91.3281 146.316 49.9409 411.692 240.027 -66.437 PRESSAVG: 43905000 -24.6415 48.4601 -8.4924 48.4601 10.9301 -42.1892 -8.4924 -42.1892 15.9831 GPRESSAVG: 43905000 -26.168 49.1566 -9.59452 46.6717 9.81008 -41.0951 -8.29692 -42.0151 18.8624 TIMING: 43905000 CPU: 12198.7, 0.00847701/step Wall: 12198.7, 0.00847702/step, 14.3521 hours remaining, 3850.718750 MB of memory 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 1857.2320 10263.0347 6806.9494 86.3662 -68031.2627 -444.3668 0.0000 0.0000 22053.5717 -27408.4755 311.6983 -49462.0472 -27241.0706 309.2810 48.0536 48.3000 310701.5380 0.7572 0.8348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43905000 PRESSURE: 43905500 -76.6869 -105.321 224.75 -105.321 -400.113 -65.7583 224.75 -65.7583 184.925 GPRESSURE: 43905500 -114.146 -59.2823 392.672 -354.964 -178.325 62.8782 212.504 27.9685 87.8735 PRESSAVG: 43905500 6.37063 88.6039 -15.134 88.6039 -17.989 -1.53791 -15.134 -1.53791 2.56453 GPRESSAVG: 43905500 7.62305 88.2393 -15.6068 89.2494 -19.5486 -2.61363 -13.216 -0.540107 3.08575 TIMING: 43905500 CPU: 12203, 0.00857186/step Wall: 12203, 0.00857186/step, 14.5114 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43905500 1847.8342 10340.7516 6820.2512 89.7984 -67474.2991 -761.6603 0.0000 0.0000 21867.2818 -27270.0422 309.0653 -49137.3240 -27101.2251 310.3696 -97.2915 -68.1991 309950.0749 -3.0179 -2.9466 LDB: ============= START OF LOAD BALANCING ============== 12205 LDB: ============== END OF LOAD BALANCING =============== 12205 LDB: =============== DONE WITH MIGRATION ================ 12205 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12205.3 LDB: Largest compute 89 load 0.041862 is 13.9% of average load 0.301387 LDB: Average compute 0.010261 is 3.4% of average load 0.301387 LDB: TIME 12205.3 LOAD: AVG 0.301387 MAX 0.327047 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12205.3 LOAD: AVG 0.301387 MAX 0.327047 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12205.3 LOAD: AVG 0.301387 MAX 0.317949 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12205.3 LDB: =============== DONE WITH MIGRATION ================ 12205.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43906000 -534.799 -39.4113 387.226 -39.4113 123.717 -275.866 387.226 -275.866 -907.399 GPRESSURE: 43906000 -477.165 -141.571 147.519 -113.522 14.2164 -360.503 375.702 -55.2253 -816.609 PRESSAVG: 43906000 -31.9598 -9.39622 49.1967 -9.39622 24.1255 1.6382 49.1967 1.6382 33.8773 GPRESSAVG: 43906000 -30.6375 -10.5559 50.5699 -8.10597 23.0146 0.105737 47.0932 1.91137 31.2963 TIMING: 43906000 CPU: 12207.3, 0.0085241/step Wall: 12207.3, 0.0085241/step, 14.4294 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43906000 1878.1601 10223.2782 6792.2740 94.0897 -67525.6193 -817.2967 0.0000 0.0000 22074.6626 -27280.4512 311.9964 -49355.1138 -27110.0244 310.4128 -439.4939 -426.5192 310658.4295 8.6810 7.8911 PRESSURE: 43906500 -351.683 102.576 75.4481 102.576 -343.59 -361.953 75.4481 -361.953 -169.94 GPRESSURE: 43906500 -422.777 -8.78818 -4.58698 81.7121 -332.581 -433.643 215.281 -136.269 -72.1751 PRESSAVG: 43906500 -28.2725 5.94349 -32.8346 5.94349 14.5574 -55.2132 -32.8346 -55.2132 8.69175 GPRESSAVG: 43906500 -30.1264 5.87807 -33.6672 5.04474 13.0687 -55.2043 -29.7653 -53.6698 10.5813 TIMING: 43906500 CPU: 12211.5, 0.00844584/step Wall: 12211.5, 0.00844584/step, 14.2958 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43906500 1841.1116 10430.7692 6802.7492 84.8521 -67680.2645 -699.0366 0.0000 0.0000 21867.1650 -27352.6540 309.0637 -49219.8190 -27187.6806 310.6973 -288.4042 -275.8442 311630.2031 -1.6745 -2.1588 PRESSURE: 43907000 -387.871 -154.161 -26.0781 -154.161 86.793 -267.782 -26.0781 -267.782 -378.373 GPRESSURE: 43907000 -429.06 -187.656 -53.5087 -232.904 61.5129 -497.575 -21.3442 -175.009 -219.474 PRESSAVG: 43907000 34.2932 -3.235 12.3022 -3.235 1.10723 -80.2185 12.3022 -80.2185 9.08735 GPRESSAVG: 43907000 35.0865 -2.3776 12.1665 -2.8957 -0.780357 -80.1424 10.2719 -79.4612 9.19112 TIMING: 43907000 CPU: 12215.7, 0.00852128/step Wall: 12215.7, 0.00852128/step, 14.4223 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43907000 1850.1792 10419.1282 6768.9926 80.0608 -67892.8811 -802.5193 0.0000 0.0000 21870.0926 -27706.9470 309.1051 -49577.0396 -27540.5881 309.1842 -226.4838 -195.6736 309203.6178 14.8293 14.4991 LDB: ============= START OF LOAD BALANCING ============== 12218.6 LDB: ============== END OF LOAD BALANCING =============== 12218.6 LDB: =============== DONE WITH MIGRATION ================ 12218.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12218.9 LDB: Largest compute 145 load 0.040941 is 13.5% of average load 0.302201 LDB: Average compute 0.010313 is 3.4% of average load 0.302201 LDB: TIME 12218.9 LOAD: AVG 0.302201 MAX 0.327219 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12218.9 LOAD: AVG 0.302201 MAX 0.327219 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12218.9 LOAD: AVG 0.302201 MAX 0.318432 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12218.9 LDB: =============== DONE WITH MIGRATION ================ 12218.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43907500 -109.137 -23.3776 -616.763 -23.3776 98.6375 -23.9859 -616.763 -23.9859 -400.509 GPRESSURE: 43907500 -155.202 104.61 -518.474 -121.839 108.586 -104.869 -635.508 52.426 -329.378 PRESSAVG: 43907500 41.2421 67.1748 -23.2405 67.1748 48.2801 -20.4933 -23.2405 -20.4933 -14.0143 GPRESSAVG: 43907500 42.6063 67.9049 -23.7652 67.2297 49.3238 -19.1574 -20.559 -23.0858 -14.2022 TIMING: 43907500 CPU: 12220, 0.00850522/step Wall: 12220, 0.00850522/step, 14.3939 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43907500 1839.2592 10376.0463 6767.9824 90.5583 -67640.0802 -765.7959 0.0000 0.0000 21898.9148 -27433.1151 309.5124 -49332.0299 -27259.1160 309.0874 -137.0030 -125.3316 310836.4262 25.1693 25.9093 PRESSURE: 43908000 -28.1146 -74.8468 13.9757 -74.8468 -154.261 210.086 13.9757 210.086 -445.153 GPRESSURE: 43908000 -67.8735 -137.492 32.4762 -105.392 -141.355 254.543 -38.4175 -39.5461 -316.082 PRESSAVG: 43908000 29.9246 28.4145 -31.6007 28.4145 9.49491 3.45135 -31.6007 3.45135 -30.8529 GPRESSAVG: 43908000 30.5308 32.4669 -30.8478 26.5226 9.33599 4.11875 -33.5212 4.43154 -31.5264 TIMING: 43908000 CPU: 12224.2, 0.00847872/step Wall: 12224.2, 0.00847872/step, 14.3479 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43908000 1842.9421 10313.3367 6782.1097 78.5534 -67605.1773 -748.4710 0.0000 0.0000 21768.0484 -27568.6581 307.6628 -49336.7064 -27401.3068 309.4793 -209.1763 -175.1037 311104.0559 2.8555 2.7802 PRESSURE: 43908500 73.2522 -21.5896 3.86845 -21.5896 97.7977 331.32 3.86845 331.32 -219.072 GPRESSURE: 43908500 74.339 191.418 85.0159 95.1393 -61.7376 454.571 68.8173 220.832 -142.034 PRESSAVG: 43908500 74.3532 6.14086 -34.4491 6.14086 -61.5473 -31.6743 -34.4491 -31.6743 11.3182 GPRESSAVG: 43908500 74.0299 7.20084 -35.2625 5.82423 -61.08 -34.5897 -35.0267 -31.6289 12.0468 TIMING: 43908500 CPU: 12228.5, 0.00847046/step Wall: 12228.5, 0.00847046/step, 14.3327 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43908500 1854.8794 10360.6041 6820.1705 69.7376 -67803.9991 -757.5994 0.0000 0.0000 21731.6719 -27724.5349 307.1487 -49456.2068 -27549.7102 309.4837 -16.0074 -43.1442 310313.3529 8.0414 8.3322 LDB: ============= START OF LOAD BALANCING ============== 12232.1 LDB: ============== END OF LOAD BALANCING =============== 12232.1 LDB: =============== DONE WITH MIGRATION ================ 12232.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12232.5 LDB: Largest compute 145 load 0.043607 is 14.4% of average load 0.302184 LDB: Average compute 0.010286 is 3.4% of average load 0.302184 LDB: TIME 12232.5 LOAD: AVG 0.302184 MAX 0.326125 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12232.5 LOAD: AVG 0.302184 MAX 0.326125 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12232.5 LOAD: AVG 0.302184 MAX 0.318725 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12232.5 LDB: =============== DONE WITH MIGRATION ================ 12232.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43909000 -346.574 134.648 -52.5456 134.648 -8.77001 95.8636 -52.5456 95.8636 -287.503 GPRESSURE: 43909000 -337.606 180.225 -67.115 162.188 -16.0178 -18.2184 -165.568 101.826 -306.966 PRESSAVG: 43909000 -25.6958 -23.4185 -26.6425 -23.4185 25.4806 -2.39218 -26.6425 -2.39218 -18.8486 GPRESSAVG: 43909000 -24.2085 -23.5342 -27.6202 -22.0969 26.6913 -2.87091 -25.3411 -2.79643 -19.0523 TIMING: 43909000 CPU: 12232.7, 0.00850343/step Wall: 12232.7, 0.00850343/step, 14.3873 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43909000 1879.5652 10146.0628 6807.0529 86.9178 -67595.4564 -823.4586 0.0000 0.0000 21906.2911 -27593.0251 309.6167 -49499.3163 -27431.2057 308.2506 -214.2822 -220.1966 309722.7296 -6.3546 -5.5232 PRESSURE: 43909500 -30.1885 138.424 -140.773 138.424 -483.877 -254.37 -140.773 -254.37 -151.385 GPRESSURE: 43909500 40.4098 193.478 -71.0086 -61.9832 -449.748 -103.428 45.911 -230.318 -201.752 PRESSAVG: 43909500 6.46522 -9.17532 -9.79613 -9.17532 -39.3407 27.8435 -9.79613 27.8435 13.5994 GPRESSAVG: 43909500 7.50321 -8.19398 -8.64858 -8.54497 -39.5367 25.9454 -10.2215 27.6572 14.1382 TIMING: 43909500 CPU: 12237, 0.00846218/step Wall: 12237, 0.00846218/step, 14.3164 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43909500 1849.4855 10358.8176 6881.4182 97.0862 -67784.3673 -721.5797 0.0000 0.0000 21987.2556 -27331.8840 310.7610 -49319.1396 -27161.4264 309.4308 -221.8169 -203.6968 311045.6427 -6.4254 -5.9651 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 -407.642 -361.86 250.044 -361.86 112.574 -205.179 250.044 -205.179 -419.484 GPRESSURE: 43910000 -243.006 -494.635 314.154 -285.139 82.5507 -266.778 142.713 -231.98 -431.828 PRESSAVG: 43910000 12.5271 30.0741 35.3775 30.0741 -68.4709 10.5929 35.3775 10.5929 2.64753 GPRESSAVG: 43910000 14.6319 29.3261 33.8219 31.0537 -69.7102 10.6842 36.827 10.2034 0.99186 TIMING: 43910000 CPU: 12241.2, 0.00847493/step Wall: 12241.2, 0.00847493/step, 14.3368 hours remaining, 3850.718750 MB of memory 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 1873.8467 10299.2027 6841.2147 89.3072 -67948.6895 -639.8101 0.0000 0.0000 22059.8640 -27425.0642 311.7872 -49484.9283 -27240.1033 310.0768 -238.1842 -197.4279 310722.2826 -17.7654 -18.0288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43910000 LDB: ============= START OF LOAD BALANCING ============== 12245.7 LDB: ============== END OF LOAD BALANCING =============== 12245.7 LDB: =============== DONE WITH MIGRATION ================ 12245.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12246 LDB: Largest compute 145 load 0.045449 is 15.1% of average load 0.301638 LDB: Average compute 0.010281 is 3.4% of average load 0.301638 LDB: TIME 12246 LOAD: AVG 0.301638 MAX 0.326778 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12246 LOAD: AVG 0.301638 MAX 0.326778 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12246 LOAD: AVG 0.301638 MAX 0.317677 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12246 LDB: =============== DONE WITH MIGRATION ================ 12246.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43910500 339.169 246.146 174.186 246.146 302.7 -139.997 174.186 -139.997 420.533 GPRESSURE: 43910500 364.858 196.333 151.194 251.671 232.288 9.46245 218.793 -212.273 569.916 PRESSAVG: 43910500 -36.4516 13.0816 40.2055 13.0816 3.13843 26.1315 40.2055 26.1315 -5.78665 GPRESSAVG: 43910500 -35.9979 13.9943 42.0732 10.3756 3.91558 29.2383 39.0999 27.5473 -6.54549 TIMING: 43910500 CPU: 12245.4, 0.00847079/step Wall: 12245.4, 0.00847079/step, 14.3286 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43910500 1859.8824 10368.2186 6844.0420 77.3108 -68257.6007 -465.2602 0.0000 0.0000 21829.3861 -27744.0209 308.5297 -49573.4070 -27570.4400 309.5838 354.1338 389.0206 310224.2210 -13.0333 -12.8759 PRESSURE: 43911000 877.743 169.48 181.304 169.48 177.027 238.668 181.304 238.668 326.527 GPRESSURE: 43911000 824.346 195.539 155.796 115.651 229.134 327.301 191.113 277.485 354.881 PRESSAVG: 43911000 34.7041 10.8704 76.3185 10.8704 2.73203 4.85977 76.3185 4.85977 11.1368 GPRESSAVG: 43911000 35.3664 10.5714 75.8928 13.0821 3.60458 5.21444 77.7027 5.28576 11.9724 TIMING: 43911000 CPU: 12249.7, 0.00849662/step Wall: 12249.7, 0.00849662/step, 14.3711 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43911000 1858.8098 10429.9960 6893.1762 69.3772 -67959.9964 -637.6044 0.0000 0.0000 21770.6072 -27575.6344 307.6990 -49346.2415 -27403.4898 309.2580 460.4322 469.4535 309798.6923 16.1910 16.9811 PRESSURE: 43911500 -264.576 49.294 87.4163 49.294 48.8151 -393.596 87.4163 -393.596 348.889 GPRESSURE: 43911500 -81.899 -62.2593 50.2602 3.84819 91.0801 -466.056 102.249 -372.082 213.127 PRESSAVG: 43911500 -42.9305 24.5332 -38.9264 24.5332 20.3363 -32.7124 -38.9264 -32.7124 -5.37381 GPRESSAVG: 43911500 -40.8209 25.4049 -37.1769 24.1642 19.0275 -31.287 -39.493 -34.0003 -5.39084 TIMING: 43911500 CPU: 12253.9, 0.00850983/step Wall: 12253.9, 0.00850983/step, 14.3922 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43911500 1847.8697 10334.7868 6833.5483 85.7490 -67882.3562 -737.7988 0.0000 0.0000 21931.8434 -27586.3577 309.9778 -49518.2011 -27414.8590 309.4166 44.3762 74.1027 310104.7926 -9.3227 -9.0614 LDB: ============= START OF LOAD BALANCING ============== 12259.3 LDB: ============== END OF LOAD BALANCING =============== 12259.3 LDB: =============== DONE WITH MIGRATION ================ 12259.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12259.7 LDB: Largest compute 2942 load 0.040548 is 13.5% of average load 0.301372 LDB: Average compute 0.010272 is 3.4% of average load 0.301372 LDB: TIME 12259.7 LOAD: AVG 0.301372 MAX 0.331388 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12259.7 LOAD: AVG 0.301372 MAX 0.331388 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12259.7 LOAD: AVG 0.301372 MAX 0.317631 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12259.7 LDB: =============== DONE WITH MIGRATION ================ 12259.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43912000 -474.605 32.4398 20.8551 32.4398 179.351 -521.312 20.8551 -521.312 372.873 GPRESSURE: 43912000 -396.893 303.053 -253.734 -93.2255 156.197 -705.611 43.6859 -372.897 413.401 PRESSAVG: 43912000 -6.76413 10.2037 5.38873 10.2037 -23.3732 -40.1944 5.38873 -40.1944 -14.5495 GPRESSAVG: 43912000 -7.65382 10.7242 6.18291 10.836 -23.3995 -41.1294 6.08847 -37.7407 -13.9809 TIMING: 43912000 CPU: 12258.2, 0.00853927/step Wall: 12258.2, 0.00853927/step, 14.4409 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43912000 1833.4510 10322.8631 6791.1428 80.8651 -67858.4434 -717.6298 0.0000 0.0000 21897.1027 -27650.6486 309.4868 -49547.7513 -27473.6833 308.9234 25.8729 57.5685 310161.7911 -14.8956 -15.0114 PRESSURE: 43912500 -286.545 106.497 -189.563 106.497 153.518 -101.78 -189.563 -101.78 35.3976 GPRESSURE: 43912500 -334.203 252.946 -176.776 210.299 197.565 96.4778 -5.86409 16.9541 71.8556 PRESSAVG: 43912500 51.372 7.33021 -5.56402 7.33021 24.3029 6.43214 -5.56402 6.43214 -20.6527 GPRESSAVG: 43912500 50.3278 6.70995 -5.26842 7.0603 25.1727 5.50932 -5.31554 5.71176 -21.0763 TIMING: 43912500 CPU: 12262.5, 0.00856704/step Wall: 12262.5, 0.00856704/step, 14.4866 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43912500 1855.5295 10425.0747 6824.9397 79.5130 -67730.5568 -880.4640 0.0000 0.0000 21892.4581 -27533.5058 309.4212 -49425.9639 -27369.8872 310.2741 -32.5432 -21.5944 310257.3579 18.3408 18.1414 PRESSURE: 43913000 111.783 147.261 109.842 147.261 -202.446 13.3044 109.842 13.3044 -185.195 GPRESSURE: 43913000 193.001 119.412 217.622 -38.2317 -200.626 6.97842 220.262 202.364 -231.933 PRESSAVG: 43913000 -32.1414 -34.0465 49.1578 -34.0465 36.6038 -97.9739 49.1578 -97.9739 2.9548 GPRESSAVG: 43913000 -32.2575 -35.6101 49.7141 -32.2166 37.7077 -97.9546 52.8387 -100.181 2.24728 TIMING: 43913000 CPU: 12266.8, 0.00854155/step Wall: 12266.8, 0.00854155/step, 14.4423 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43913000 1902.8207 10373.7044 6844.0719 78.5893 -68002.8360 -554.0409 0.0000 0.0000 21836.1165 -27521.5741 308.6249 -49357.6907 -27350.8996 309.4126 -91.9529 -79.8525 310465.3263 2.4724 2.5658 PRESSURE: 43913500 204.701 80.3383 -140.428 80.3383 444.182 161.966 -140.428 161.966 541.002 GPRESSURE: 43913500 311.376 -43.1855 -274.074 10.3626 413.43 75.0024 -150.737 316.57 537.455 PRESSAVG: 43913500 19.1387 -78.7958 -79.105 -78.7958 -29.7444 29.6116 -79.105 29.6116 27.7941 GPRESSAVG: 43913500 19.2987 -78.2283 -78.4313 -79.2544 -30.5656 29.5622 -82.1204 27.2113 28.9871 TIMING: 43913500 CPU: 12271, 0.00854022/step Wall: 12271, 0.00854022/step, 14.4389 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43913500 1802.9437 10255.2973 6793.3090 84.4971 -67744.1128 -726.3253 0.0000 0.0000 21908.0480 -27626.3429 309.6415 -49534.3909 -27447.1141 309.7038 396.6282 420.7538 309872.7544 5.7295 5.9067 LDB: ============= START OF LOAD BALANCING ============== 12273 LDB: ============== END OF LOAD BALANCING =============== 12273 LDB: =============== DONE WITH MIGRATION ================ 12273 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12273.3 LDB: Largest compute 1532 load 0.042470 is 14.0% of average load 0.302310 LDB: Average compute 0.010279 is 3.4% of average load 0.302310 LDB: TIME 12273.3 LOAD: AVG 0.30231 MAX 0.325553 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12273.3 LOAD: AVG 0.30231 MAX 0.325553 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12273.4 LOAD: AVG 0.30231 MAX 0.318704 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12273.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12273.4 PRESSURE: 43914000 83.1108 -268.994 200.871 -268.994 383.187 149.222 200.871 149.222 472.793 GPRESSURE: 43914000 101.142 -406.789 154.366 -179.195 527.791 222.069 45.527 207.162 378.788 PRESSAVG: 43914000 -23.8277 -33.8309 24.1394 -33.8309 3.32548 22.4128 24.1394 22.4128 1.52586 GPRESSAVG: 43914000 -23.7043 -36.2611 24.3709 -32.4522 3.18043 24.4571 24.5169 23.9945 0.00852534 TIMING: 43914000 CPU: 12275.3, 0.00858816/step Wall: 12275.3, 0.00858815/step, 14.5188 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43914000 1910.6851 10203.4736 6753.8024 86.3410 -68010.1718 -385.7878 0.0000 0.0000 21794.2707 -27647.3867 308.0334 -49441.6574 -27476.6324 308.2401 313.0302 335.9073 310826.6846 -6.3255 -6.8385 PRESSURE: 43914500 -59.498 -458.006 187.859 -458.006 -378.605 -230.801 187.859 -230.801 -582.24 GPRESSURE: 43914500 -175.091 -520.145 227.296 -565.755 -376.394 -229.349 275.916 -278.149 -438.559 PRESSAVG: 43914500 4.33682 -48.1448 -59.991 -48.1448 -0.727119 -14.96 -59.991 -14.96 -8.10401 GPRESSAVG: 43914500 1.95099 -50.2221 -62.2523 -48.9838 -0.928302 -14.9352 -60.8594 -16.1627 -7.66323 TIMING: 43914500 CPU: 12279.6, 0.008563/step Wall: 12279.6, 0.008563/step, 14.475 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43914500 1835.7611 10362.2963 6843.4338 95.6263 -67863.2294 -607.6099 0.0000 0.0000 21845.7741 -27487.9477 308.7614 -49333.7218 -27313.4691 309.4892 -340.1142 -330.0147 311214.6068 -1.4981 -2.2135 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 331.133 -137.758 181.339 -137.758 24.362 -179.19 181.339 -179.19 831.641 GPRESSURE: 43915000 265.652 -70.1211 -6.46179 -305.308 194.331 15.5849 129.389 -259.228 776.43 PRESSAVG: 43915000 -24.375 -151.417 -30.878 -151.417 -29.5462 14.1849 -30.878 14.1849 11.6519 GPRESSAVG: 43915000 -24.2015 -150.686 -29.5498 -152.371 -31.0999 14.4772 -28.9174 16.3385 13.0006 TIMING: 43915000 CPU: 12283.9, 0.0085197/step Wall: 12283.9, 0.0085197/step, 14.4007 hours remaining, 3850.718750 MB of memory 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 1906.1554 10276.1247 6802.9393 82.9299 -67806.6877 -674.6428 0.0000 0.0000 22014.0719 -27399.1092 311.1400 -49413.1811 -27224.0918 309.8460 395.7119 412.1379 309708.7821 -14.0898 -14.1003 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43915000 LDB: ============= START OF LOAD BALANCING ============== 12286.7 LDB: ============== END OF LOAD BALANCING =============== 12286.7 LDB: =============== DONE WITH MIGRATION ================ 12286.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12287 LDB: Largest compute 98 load 0.042852 is 14.2% of average load 0.301870 LDB: Average compute 0.010285 is 3.4% of average load 0.301870 LDB: TIME 12287 LOAD: AVG 0.30187 MAX 0.329258 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12287 LOAD: AVG 0.30187 MAX 0.329258 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12287 LOAD: AVG 0.30187 MAX 0.317929 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12287 LDB: =============== DONE WITH MIGRATION ================ 12287 Info: useSync: 1 useProxySync: 0 PRESSURE: 43915500 360.039 314.097 -37.8356 314.097 -341.812 -234.886 -37.8356 -234.886 345.013 GPRESSURE: 43915500 409.057 175.584 -51.5871 428.393 -270.953 -273.808 200.326 -141.207 281.729 PRESSAVG: 43915500 -25.5725 -47.7999 -4.40874 -47.7999 61.5201 -12.7158 -4.40874 -12.7158 1.67139 GPRESSAVG: 43915500 -25.4956 -47.2959 -4.55804 -48.1234 61.7952 -11.828 -3.40247 -11.1854 0.357578 TIMING: 43915500 CPU: 12288.1, 0.00848558/step Wall: 12288.1, 0.00848558/step, 14.3418 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43915500 1913.3657 10275.6143 6795.1464 75.4434 -68070.1380 -413.4289 0.0000 0.0000 22007.2911 -27416.7060 311.0442 -49423.9971 -27249.6413 311.5338 121.0802 139.9447 309558.1432 12.5397 12.2191 PRESSURE: 43916000 64.7574 121.035 43.5673 121.035 -201.929 -337.609 43.5673 -337.609 -701.974 GPRESSURE: 43916000 -44.3529 43.0193 109.751 106.579 -85.5279 -271.856 -33.4998 -298.013 -701.659 PRESSAVG: 43916000 -5.46882 -51.4706 -31.8256 -51.4706 68.8576 -63.992 -31.8256 -63.992 -26.572 GPRESSAVG: 43916000 -6.44494 -48.9116 -31.7636 -53.2581 66.3964 -64.5945 -30.7782 -62.1082 -25.2151 TIMING: 43916000 CPU: 12292.4, 0.0085355/step Wall: 12292.4, 0.0085355/step, 14.425 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43916000 1890.0023 10376.0720 6837.5924 79.5274 -68171.0888 -497.8297 0.0000 0.0000 21938.4522 -27547.2723 310.0712 -49485.7245 -27377.5773 310.1548 -279.7153 -277.1799 309788.2104 12.2723 11.5788 PRESSURE: 43916500 -847.994 35.5612 -193.538 35.5612 16.1972 201.953 -193.538 201.953 437.321 GPRESSURE: 43916500 -638.022 51.1554 -48.4742 72.6732 93.5389 229.977 -88.792 177.439 231.11 PRESSAVG: 43916500 -21.9249 -9.47188 -15.1439 -9.47188 36.967 39.5111 -15.1439 39.5111 -13.6136 GPRESSAVG: 43916500 -20.2164 -9.37785 -16.4596 -7.01902 36.3583 39.3937 -13.0969 36.8872 -13.5484 TIMING: 43916500 CPU: 12296.6, 0.00849798/step Wall: 12296.6, 0.00849798/step, 14.3604 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43916500 1884.5019 10105.0464 6786.0826 82.3755 -67710.1092 -645.9853 0.0000 0.0000 22014.8637 -27483.2243 311.1512 -49498.0880 -27317.7528 309.9081 -131.4919 -104.4577 310233.5679 0.4762 0.8645 LDB: ============= START OF LOAD BALANCING ============== 12300.3 LDB: ============== END OF LOAD BALANCING =============== 12300.3 LDB: =============== DONE WITH MIGRATION ================ 12300.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12300.6 LDB: Largest compute 2942 load 0.045061 is 14.9% of average load 0.302141 LDB: Average compute 0.010275 is 3.4% of average load 0.302141 LDB: TIME 12300.6 LOAD: AVG 0.302141 MAX 0.326385 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12300.6 LOAD: AVG 0.302141 MAX 0.326385 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12300.6 LOAD: AVG 0.302141 MAX 0.318673 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12300.6 LDB: =============== DONE WITH MIGRATION ================ 12300.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43917000 -117.82 -145.885 -294.223 -145.885 -93.7811 18.6701 -294.223 18.6701 -816.303 GPRESSURE: 43917000 -60.7246 -213.905 -284.919 -184.905 -211.406 -5.83403 -195.81 78.3937 -757.612 PRESSAVG: 43917000 -22.9362 -71.8274 -56.3266 -71.8274 -34.2183 20.3243 -56.3266 20.3243 -24.9645 GPRESSAVG: 43917000 -20.7292 -71.9899 -55.529 -70.5226 -32.1223 20.5129 -59.7537 17.6813 -23.4946 TIMING: 43917000 CPU: 12300.9, 0.00850804/step Wall: 12300.9, 0.00850804/step, 14.3762 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43917000 1869.5365 10188.0110 6826.4772 73.8176 -67396.7109 -894.5267 0.0000 0.0000 21941.6861 -27391.7091 310.1169 -49333.3952 -27214.7578 309.4420 -342.6347 -343.2478 311294.6647 -27.3730 -25.4487 PRESSURE: 43917500 -137.157 -240.646 -361.142 -240.646 212.673 -499.199 -361.142 -499.199 493.979 GPRESSURE: 43917500 -48.3702 -339.443 -316.876 -232.819 298.026 -580.354 -258.098 -454.194 395 PRESSAVG: 43917500 47.585 -45.6951 -54.9437 -45.6951 10.0775 48.0006 -54.9437 48.0006 5.84475 GPRESSAVG: 43917500 47.6635 -43.7756 -57.268 -47.876 9.73041 50.5852 -52.2313 48.7143 6.6817 TIMING: 43917500 CPU: 12305.1, 0.00846822/step Wall: 12305.1, 0.00846823/step, 14.3078 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43917500 1816.4617 10392.8908 6788.9413 89.7707 -67643.5323 -762.0702 0.0000 0.0000 21971.7072 -27345.8309 310.5413 -49317.5381 -27170.1675 310.4880 189.8315 214.8852 311877.0653 21.1691 21.3585 PRESSURE: 43918000 -657.719 -322.869 -348.116 -322.869 -358.859 -263.753 -348.116 -263.753 124.937 GPRESSURE: 43918000 -489.466 -308.196 -287.031 -348.577 -378.048 -252.641 -497.025 -169.168 52.2681 PRESSAVG: 43918000 -21.6878 -71.0596 -90.3622 -71.0596 6.94161 15.1036 -90.3622 15.1036 2.92169 GPRESSAVG: 43918000 -23.4232 -71.5463 -90.1709 -68.6614 6.49408 14.3433 -91.9873 16.6718 4.35937 TIMING: 43918000 CPU: 12309.4, 0.00851951/step Wall: 12309.4, 0.00851951/step, 14.3932 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43918000 1878.4200 10480.3932 6838.1213 95.4386 -67802.8706 -645.7173 0.0000 0.0000 21901.2530 -27254.9618 309.5455 -49156.2148 -27075.9521 310.2860 -297.2133 -271.7486 311033.8915 -3.9415 -4.1899 LDB: ============= START OF LOAD BALANCING ============== 12313.9 LDB: ============== END OF LOAD BALANCING =============== 12313.9 LDB: =============== DONE WITH MIGRATION ================ 12313.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12314.3 LDB: Largest compute 145 load 0.044286 is 14.7% of average load 0.301894 LDB: Average compute 0.010303 is 3.4% of average load 0.301894 LDB: TIME 12314.3 LOAD: AVG 0.301894 MAX 0.333602 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12314.3 LOAD: AVG 0.301894 MAX 0.333602 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12314.3 LOAD: AVG 0.301894 MAX 0.317963 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12314.3 LDB: =============== DONE WITH MIGRATION ================ 12314.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43918500 7.98738 -151.646 296.141 -151.646 -245.434 -314.638 296.141 -314.638 141.96 GPRESSURE: 43918500 13.004 -303.351 291.921 -212.28 -145.218 -309.778 221.078 -258.868 83.7583 PRESSAVG: 43918500 15.0932 -43.1029 -60.2077 -43.1029 78.5397 83.9496 -60.2077 83.9496 4.62666 GPRESSAVG: 43918500 13.8398 -43.5971 -58.7189 -44.0979 78.1243 84.3841 -60.0065 83.0227 6.01102 TIMING: 43918500 CPU: 12313.7, 0.00859557/step Wall: 12313.7, 0.00859557/step, 14.5205 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43918500 1916.1457 10560.3525 6822.1198 77.0147 -67785.8375 -660.9571 0.0000 0.0000 22106.0288 -26965.1330 312.4397 -49071.1619 -26799.5213 311.7413 -31.8287 -16.1517 308560.1749 32.7532 32.6584 PRESSURE: 43919000 -46.5439 -79.5097 -66.0395 -79.5097 -161.181 -70.6044 -66.0395 -70.6044 -127.886 GPRESSURE: 43919000 51.4642 26.9515 2.25339 -133.355 -260.796 -137.101 -23.2192 34.4317 -124.572 PRESSAVG: 43919000 24.2736 -62.3465 -37.1307 -62.3465 21.1583 50.9424 -37.1307 50.9424 -8.1868 GPRESSAVG: 43919000 24.0453 -62.9464 -36.171 -62.4063 19.5732 47.6671 -36.2081 52.8383 -7.65305 TIMING: 43919000 CPU: 12317.9, 0.00854195/step Wall: 12317.9, 0.00854195/step, 14.4288 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43919000 1831.1551 10265.1729 6823.8293 82.3237 -68087.4012 -417.3134 0.0000 0.0000 22065.2995 -27436.9343 311.8641 -49502.2337 -27259.4938 311.9360 -111.8702 -111.3011 310440.7185 12.4150 11.9885 PRESSURE: 43919500 -122.084 100.017 -261.576 100.017 401.269 447.049 -261.576 447.049 -36.5932 GPRESSURE: 43919500 -141.485 198.244 -238.672 217.059 515.983 397.338 -62.1104 490.704 -39.6917 PRESSAVG: 43919500 86.8675 -38.9161 -5.68593 -38.9161 -57.1031 29.0309 -5.68593 29.0309 9.39596 GPRESSAVG: 43919500 86.2931 -37.7983 -5.16376 -39.7554 -58.9864 28.0419 -4.6058 29.6454 10.1932 TIMING: 43919500 CPU: 12322.2, 0.00852859/step Wall: 12322.2, 0.00852859/step, 14.405 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43919500 1883.8153 10340.4444 6735.6521 72.6393 -67615.9881 -845.7581 0.0000 0.0000 21994.2563 -27434.9388 310.8600 -49429.1951 -27270.1624 310.2733 80.8638 111.6023 310667.4696 13.0535 12.5000 LDB: ============= START OF LOAD BALANCING ============== 12327.6 LDB: ============== END OF LOAD BALANCING =============== 12327.6 LDB: =============== DONE WITH MIGRATION ================ 12327.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12327.9 LDB: Largest compute 145 load 0.046415 is 15.4% of average load 0.301826 LDB: Average compute 0.010279 is 3.4% of average load 0.301826 LDB: TIME 12327.9 LOAD: AVG 0.301826 MAX 0.325902 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12327.9 LOAD: AVG 0.301826 MAX 0.325902 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12327.9 LOAD: AVG 0.301826 MAX 0.317791 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12327.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12328 WRITING COORDINATES TO DCD FILE AT STEP 43920000 WRITING COORDINATES TO RESTART FILE AT STEP 43920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43920000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43920000 -415.66 -377.895 -72.2463 -377.895 257.953 -220.24 -72.2463 -220.24 -228.737 GPRESSURE: 43920000 -346.524 -378.664 -57.5519 -517.175 314.13 -170.755 79.9756 54.4498 -325.452 PRESSAVG: 43920000 -29.056 -25.7872 -13.214 -25.7872 8.42959 68.0519 -13.214 68.0519 18.09 GPRESSAVG: 43920000 -29.2898 -24.4363 -13.017 -24.8587 9.22403 67.9514 -12.9615 67.7956 18.7259 TIMING: 43920000 CPU: 12326.5, 0.00859016/step Wall: 12326.5, 0.00859015/step, 14.5078 hours remaining, 3850.718750 MB of memory 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 1869.6906 10424.7957 6750.0525 73.8090 -67666.6611 -831.8336 0.0000 0.0000 22036.2900 -27343.8570 311.4540 -49380.1470 -27170.5000 310.6960 -128.8147 -119.2822 309786.0695 -0.8455 -0.4466 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43920000 PRESSURE: 43920500 -459.213 -200.626 362.572 -200.626 -244.585 24.1024 362.572 24.1024 -184.352 GPRESSURE: 43920500 -536.176 -196.282 335.287 -64.1074 -211.425 27.2863 152.296 111.491 -131.41 PRESSAVG: 43920500 -0.719205 -56.9845 15.6385 -56.9845 10.3095 25.1583 15.6385 25.1583 2.7281 GPRESSAVG: 43920500 0.0991629 -56.6843 15.9328 -56.5654 11.8706 24.223 13.2936 26.3809 2.26677 TIMING: 43920500 CPU: 12330.8, 0.00851856/step Wall: 12330.8, 0.00851856/step, 14.3857 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43920500 1859.9723 10422.8967 6779.8294 88.4932 -67555.9437 -661.6456 0.0000 0.0000 21738.8708 -27327.5269 307.2504 -49066.3977 -27157.7800 310.8844 -296.0501 -293.0037 311797.4812 4.1061 4.7455 PRESSURE: 43921000 -435.255 -51.7909 5.27727 -51.7909 -493.203 349.563 5.27727 349.563 -354.783 GPRESSURE: 43921000 -403.536 15.0196 -210.21 -46.4722 -431.14 406.926 -2.26211 128.697 -338.395 PRESSAVG: 43921000 16.6125 43.524 -26.3242 43.524 46.6223 -3.49592 -26.3242 -3.49592 29.4117 GPRESSAVG: 43921000 18.2133 42.3731 -26.6719 42.2808 46.0576 -3.78911 -27.4431 -5.63573 29.2699 TIMING: 43921000 CPU: 12335, 0.00856954/step Wall: 12335, 0.00856954/step, 14.4706 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43921000 1827.8960 10337.4954 6852.9466 77.0513 -67424.9086 -964.4084 0.0000 0.0000 22067.3847 -27226.5430 311.8935 -49293.9277 -27043.7355 310.3008 -427.7470 -391.0233 309409.8890 30.8822 31.1803 PRESSURE: 43921500 343.717 322.603 -338.464 322.603 268.818 191.555 -338.464 191.555 420.496 GPRESSURE: 43921500 298.596 249.066 -405.482 346.714 294.07 211.461 -273.133 172.032 474.668 PRESSAVG: 43921500 50.5142 41.6132 -92.4719 41.6132 -6.55595 23.9694 -92.4719 23.9694 9.37251 GPRESSAVG: 43921500 49.5347 43.9249 -90.712 43.4328 -5.41779 24.5783 -91.777 24.0414 9.31492 TIMING: 43921500 CPU: 12339.3, 0.00854597/step Wall: 12339.3, 0.00854597/step, 14.4296 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43921500 1884.3976 10375.0040 6847.5043 75.0798 -67711.5770 -671.1136 0.0000 0.0000 21979.2987 -27221.4062 310.6485 -49200.7049 -27055.9993 310.2580 344.3434 355.7783 310968.5548 17.7769 17.8106 LDB: ============= START OF LOAD BALANCING ============== 12341.3 LDB: ============== END OF LOAD BALANCING =============== 12341.3 LDB: =============== DONE WITH MIGRATION ================ 12341.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12341.6 LDB: Largest compute 130 load 0.044698 is 14.9% of average load 0.300447 LDB: Average compute 0.010247 is 3.4% of average load 0.300447 LDB: TIME 12341.6 LOAD: AVG 0.300447 MAX 0.32473 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12341.6 LOAD: AVG 0.300447 MAX 0.32473 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12341.6 LOAD: AVG 0.300447 MAX 0.315762 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12341.6 LDB: =============== DONE WITH MIGRATION ================ 12341.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43922000 277.996 118.448 15.8023 118.448 191.053 -44.5365 15.8023 -44.5365 -467.163 GPRESSURE: 43922000 228.847 327.86 -73.5986 36.5552 251.18 10.0081 113.452 -45.1945 -382.255 PRESSAVG: 43922000 2.25709 31.8958 -77.5217 31.8958 4.45328 42.2791 -77.5217 42.2791 -0.485347 GPRESSAVG: 43922000 3.36668 32.477 -78.9134 33.0573 4.48166 41.0396 -75.0431 40.773 0.2801 TIMING: 43922000 CPU: 12343.6, 0.00856443/step Wall: 12343.6, 0.00856443/step, 14.4596 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43922000 1866.0213 10388.6309 6860.9948 75.5904 -67491.9249 -871.1882 0.0000 0.0000 22107.5301 -27064.3456 312.4609 -49171.8756 -26898.7112 311.2269 0.6285 32.5908 309166.2257 2.0750 2.7095 PRESSURE: 43922500 554.117 -196.942 -347.116 -196.942 -353.3 -127.974 -347.116 -127.974 -28.8595 GPRESSURE: 43922500 514.732 -282.112 -88.3593 -11.4358 -207.862 -211.285 -250.728 -180.143 -11.1326 PRESSAVG: 43922500 15.1287 -34.5282 -22.6558 -34.5282 -48.252 66.9088 -22.6558 66.9088 -15.7978 GPRESSAVG: 43922500 16.1247 -32.0797 -23.4815 -35.4085 -47.5656 66.3213 -22.6766 65.9284 -17.4932 TIMING: 43922500 CPU: 12347.9, 0.00860942/step Wall: 12347.9, 0.00860942/step, 14.5344 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43922500 1913.9282 10234.9599 6829.0650 77.2365 -68076.6718 -590.3711 0.0000 0.0000 22084.3564 -27527.4970 312.1334 -49611.8534 -27349.9035 310.5600 57.3194 98.5789 309716.4394 -16.3070 -16.3114 PRESSURE: 43923000 445.301 -75.7266 -436.178 -75.7266 5.37113 168.789 -436.178 168.789 -3.00763 GPRESSURE: 43923000 541.74 -362.532 -428.135 -17.4947 -23.2002 138.544 -237.832 -123.645 -24.4584 PRESSAVG: 43923000 43.6223 7.61526 -31.6059 7.61526 -17.3851 -17.385 -31.6059 -17.385 9.21242 GPRESSAVG: 43923000 43.811 5.32007 -28.6106 9.63543 -21.0642 -18.3543 -31.7707 -16.7778 9.17184 TIMING: 43923000 CPU: 12352.2, 0.00851022/step Wall: 12352.2, 0.00851022/step, 14.3657 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43923000 1885.4306 10393.2814 6802.6472 65.7140 -67898.2385 -469.7842 0.0000 0.0000 21822.3721 -27398.5774 308.4306 -49220.9495 -27237.8861 309.1411 149.2214 164.6936 309691.2655 11.8166 10.6395 LDB: ============= START OF LOAD BALANCING ============== 12355 LDB: ============== END OF LOAD BALANCING =============== 12355 LDB: =============== DONE WITH MIGRATION ================ 12355 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12355.3 LDB: Largest compute 98 load 0.042990 is 14.3% of average load 0.301140 LDB: Average compute 0.010290 is 3.4% of average load 0.301140 LDB: TIME 12355.3 LOAD: AVG 0.30114 MAX 0.331022 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12355.3 LOAD: AVG 0.30114 MAX 0.331022 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12355.3 LOAD: AVG 0.30114 MAX 0.317663 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12355.3 LDB: =============== DONE WITH MIGRATION ================ 12355.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43923500 -384.338 23.2467 -406.162 23.2467 -515.371 127.932 -406.162 127.932 57.1997 GPRESSURE: 43923500 -281.958 -75.2268 -360.555 -49.6427 -590.463 50.8466 -290.581 63.3773 89.8445 PRESSAVG: 43923500 91.6217 -58.6522 -57.5126 -58.6522 -76.106 -14.8305 -57.5126 -14.8305 -10.4341 GPRESSAVG: 43923500 89.0104 -57.6534 -57.8896 -60.8857 -76.5565 -14.0519 -58.5201 -14.5271 -10.7705 TIMING: 43923500 CPU: 12356.4, 0.00853985/step Wall: 12356.4, 0.00853985/step, 14.4146 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43923500 1850.3693 10325.8217 6879.1252 86.2387 -67917.8355 -633.5400 0.0000 0.0000 22085.7583 -27324.0622 312.1532 -49409.8206 -27147.6424 309.8349 -280.8365 -260.8591 309310.5185 1.6939 0.5611 PRESSURE: 43924000 189.596 -459.31 -176.847 -459.31 167.766 348.395 -176.847 348.395 -211.647 GPRESSURE: 43924000 192.516 -482.526 -80.2028 -420.897 248.711 285.582 -58.8921 70.9596 -261.919 PRESSAVG: 43924000 21.4018 -7.41724 -3.30415 -7.41724 6.01804 -51.3376 -3.30415 -51.3376 -37.3715 GPRESSAVG: 43924000 20.1093 -10.1099 -2.84336 -5.79465 6.14155 -50.3521 -3.35081 -50.2871 -38.2717 TIMING: 43924000 CPU: 12360.7, 0.00851344/step Wall: 12360.7, 0.00851344/step, 14.3688 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43924000 1883.5765 10205.4723 6810.8496 84.6654 -67867.4221 -555.4083 0.0000 0.0000 22198.3478 -27239.9190 313.7445 -49438.2667 -27064.5677 311.4925 48.5719 59.7694 310410.6578 -3.3172 -4.0069 PRESSURE: 43924500 -56.6066 140.088 -256.095 140.088 -76.0574 18.0782 -256.095 18.0782 754.889 GPRESSURE: 43924500 -136.743 -18.2327 -190.806 153.525 -32.274 -27.9092 -397.869 -90.2552 818.579 PRESSAVG: 43924500 0.713498 -9.94676 -21.6466 -9.94676 -81.8076 -19.7792 -21.6466 -19.7792 34.8924 GPRESSAVG: 43924500 1.80026 -10.4552 -20.999 -10.0599 -83.5935 -18.2587 -23.2961 -19.3248 34.085 TIMING: 43924500 CPU: 12364.9, 0.00847298/step Wall: 12364.9, 0.00847298/step, 14.2993 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43924500 1848.2497 10299.6233 6759.4405 81.1242 -67651.3883 -746.0667 0.0000 0.0000 21900.8170 -27508.2003 309.5393 -49409.0173 -27336.3712 310.1213 207.4083 216.5208 310550.3828 -15.4006 -15.9028 LDB: ============= START OF LOAD BALANCING ============== 12368.6 LDB: ============== END OF LOAD BALANCING =============== 12368.6 LDB: =============== DONE WITH MIGRATION ================ 12368.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12368.9 LDB: Largest compute 145 load 0.042630 is 14.2% of average load 0.301095 LDB: Average compute 0.010278 is 3.4% of average load 0.301095 LDB: TIME 12368.9 LOAD: AVG 0.301095 MAX 0.329928 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12368.9 LOAD: AVG 0.301095 MAX 0.329928 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12368.9 LOAD: AVG 0.301095 MAX 0.317588 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12368.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12369 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 PRESSURE: 43925000 396.113 87.2642 -148.326 87.2642 366.129 -101.325 -148.326 -101.325 125.024 GPRESSURE: 43925000 359.603 104.185 -50.4802 17.2146 405.745 -131.755 -173.498 -30.0654 177.566 PRESSAVG: 43925000 47.3713 -8.00458 -107.042 -8.00458 -52.2391 55.63 -107.042 55.63 -3.55529 GPRESSAVG: 43925000 45.0111 -7.34066 -106.786 -8.04961 -51.3661 55.1713 -107.336 56.3362 -5.47431 TIMING: 43925000 CPU: 12369.2, 0.00855334/step Wall: 12369.2, 0.00855334/step, 14.4338 hours remaining, 3850.718750 MB of memory 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 1853.2932 10399.3105 6823.5009 73.2260 -67680.5007 -638.6674 0.0000 0.0000 21823.3493 -27346.4883 308.4444 -49169.8376 -27173.7598 310.5994 295.7552 314.3047 310320.6115 -2.8077 -3.9431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43925000 PRESSURE: 43925500 -497.603 -125.058 204.869 -125.058 124.981 383.24 204.869 383.24 -11.4367 GPRESSURE: 43925500 -520.504 -130.882 244.553 -143.506 14.6264 327.031 110.016 142.113 211.714 PRESSAVG: 43925500 22.7338 17.4327 -14.2644 17.4327 -70.5985 54.2656 -14.2644 54.2656 43.5997 GPRESSAVG: 43925500 23.1112 17.7582 -14.7899 17.4235 -70.8795 55.0915 -13.9524 50.6917 43.0575 TIMING: 43925500 CPU: 12373.4, 0.00848856/step Wall: 12373.4, 0.00848856/step, 14.3233 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43925500 1843.1897 10422.3930 6755.8643 77.6459 -67542.1699 -767.7036 0.0000 0.0000 21999.9044 -27210.8763 310.9398 -49210.7807 -27035.8551 310.8604 -128.0196 -98.0546 311308.0174 -1.4217 -1.5702 PRESSURE: 43926000 -382.846 54.0702 40.7902 54.0702 -656.568 -27.04 40.7902 -27.04 445.65 GPRESSURE: 43926000 -298.508 103.665 270.031 -81.8344 -724.235 -70.5573 159.957 145.424 411.441 PRESSAVG: 43926000 -1.39182 -14.9491 -17.3394 -14.9491 -17.9556 -15.2642 -17.3394 -15.2642 -53.9118 GPRESSAVG: 43926000 -3.68069 -15.6479 -17.4569 -16.9763 -17.5617 -12.0486 -16.93 -17.5438 -54.1656 TIMING: 43926000 CPU: 12377.7, 0.00855333/step Wall: 12377.7, 0.00855333/step, 14.4314 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43926000 1893.6121 10366.2306 6807.4485 82.2539 -67601.1970 -791.1431 0.0000 0.0000 22051.8668 -27190.9281 311.6742 -49242.7949 -27024.7844 310.5027 -197.9213 -203.7673 311184.3811 -24.4197 -25.1360 LDB: ============= START OF LOAD BALANCING ============== 12382.3 LDB: ============== END OF LOAD BALANCING =============== 12382.3 LDB: =============== DONE WITH MIGRATION ================ 12382.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12382.6 LDB: Largest compute 98 load 0.043870 is 14.6% of average load 0.300239 LDB: Average compute 0.010296 is 3.4% of average load 0.300239 LDB: TIME 12382.6 LOAD: AVG 0.300239 MAX 0.33123 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12382.6 LOAD: AVG 0.300239 MAX 0.33123 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12382.6 LOAD: AVG 0.300239 MAX 0.316612 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12382.6 LDB: =============== DONE WITH MIGRATION ================ 12382.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43926500 -218.791 184.161 129.879 184.161 -806.673 199.795 129.879 199.795 -358.689 GPRESSURE: 43926500 -145.794 208.977 134.433 -140.811 -667.724 181.893 197.967 126.214 -394.588 PRESSAVG: 43926500 -32.8943 3.71144 9.49725 3.71144 7.23687 19.096 9.49725 19.096 5.73084 GPRESSAVG: 43926500 -31.7399 4.54486 7.05766 4.2921 5.53387 17.0046 8.04063 20.7237 7.08638 TIMING: 43926500 CPU: 12382, 0.00855804/step Wall: 12382, 0.00855804/step, 14.4381 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43926500 1912.1237 10326.7907 6784.9073 74.5230 -67673.3507 -748.9842 0.0000 0.0000 22072.9353 -27251.0548 311.9720 -49323.9901 -27080.7197 311.4977 -461.3843 -402.7022 310505.4538 -6.6422 -6.3732 PRESSURE: 43927000 668.097 180.528 -372.634 180.528 277.663 -202.017 -372.634 -202.017 134.994 GPRESSURE: 43927000 714.613 334.358 -364.264 183.439 391.99 -59.7489 -339.282 -176.94 -7.69768 PRESSAVG: 43927000 5.90364 -38.9526 -45.5096 -38.9526 18.1245 -1.33164 -45.5096 -1.33164 -20.9943 GPRESSAVG: 43927000 7.13825 -41.8675 -43.4801 -37.5695 21.062 0.432344 -45.3228 -1.43567 -22.013 TIMING: 43927000 CPU: 12386.2, 0.00849453/step Wall: 12386.2, 0.00849453/step, 14.3298 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43927000 1849.4330 10445.4547 6857.4379 76.3514 -67874.6699 -688.2255 0.0000 0.0000 21913.2634 -27420.9549 309.7152 -49334.2183 -27253.0537 311.0984 360.2515 366.3017 309187.8154 1.0113 2.0624 PRESSURE: 43927500 12.8124 -267.086 -161.184 -267.086 -9.9038 238.048 -161.184 238.048 -504.228 GPRESSURE: 43927500 -107.309 -188.157 -245.444 -246.301 22.3228 217.713 -46.9107 259.256 -417.21 PRESSAVG: 43927500 -7.14262 -13.1158 -8.75888 -13.1158 -31.8445 42.7665 -8.75888 42.7665 -17.9197 GPRESSAVG: 43927500 -7.52959 -16.1072 -9.88479 -14.6166 -31.6292 42.3209 -9.14487 41.8208 -15.9796 TIMING: 43927500 CPU: 12390.5, 0.00854058/step Wall: 12390.5, 0.00854058/step, 14.4063 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43927500 1881.7527 10385.1835 6859.6609 81.8310 -67672.0715 -783.6886 0.0000 0.0000 21833.0502 -27414.2820 308.5815 -49247.3321 -27244.1398 310.1084 -167.1063 -167.3987 310606.4215 -18.9689 -18.3795 LDB: ============= START OF LOAD BALANCING ============== 12395.9 LDB: ============== END OF LOAD BALANCING =============== 12395.9 LDB: =============== DONE WITH MIGRATION ================ 12395.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12396.2 LDB: Largest compute 98 load 0.041702 is 13.8% of average load 0.301331 LDB: Average compute 0.010281 is 3.4% of average load 0.301331 LDB: TIME 12396.2 LOAD: AVG 0.301331 MAX 0.32309 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12396.2 LOAD: AVG 0.301331 MAX 0.32309 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12396.2 LOAD: AVG 0.301331 MAX 0.31769 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12396.2 LDB: =============== DONE WITH MIGRATION ================ 12396.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43928000 -257.524 -120.452 -39.4898 -120.452 333.186 61.9805 -39.4898 61.9805 -51.0736 GPRESSURE: 43928000 -303.639 -26.6061 -170.394 -207.861 410.78 17.7713 -2.09565 -54.2675 -1.85648 PRESSAVG: 43928000 -3.2441 -17.8543 -73.9115 -17.8543 36.4257 103.317 -73.9115 103.317 27.0775 GPRESSAVG: 43928000 -2.14773 -17.8999 -74.107 -19.2103 37.7734 102.788 -74.548 104.854 26.0088 TIMING: 43928000 CPU: 12394.8, 0.00853499/step Wall: 12394.8, 0.00853499/step, 14.3957 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43928000 1910.2512 10435.6073 6846.5566 73.7759 -67774.6157 -601.8438 0.0000 0.0000 21791.8845 -27318.3840 307.9997 -49110.2685 -27161.3687 309.9811 8.1964 35.0947 310038.5517 20.0864 20.5448 PRESSURE: 43928500 140.436 -233.881 363.326 -233.881 -57.2574 300.438 363.326 300.438 212.153 GPRESSURE: 43928500 16.5405 -335.474 213.415 -234.672 156.452 415.606 235.076 379.104 175.809 PRESSAVG: 43928500 -52.1542 -6.62478 -11.9694 -6.62478 52.1318 58.9557 -11.9694 58.9557 15.5036 GPRESSAVG: 43928500 -50.1761 -3.76689 -11.5992 -8.25501 51.5767 56.7096 -12.7742 59.5018 15.6852 TIMING: 43928500 CPU: 12399, 0.0084916/step Wall: 12399, 0.0084916/step, 14.3213 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43928500 1885.1907 10480.8298 6804.5803 87.4611 -67829.7535 -704.9494 0.0000 0.0000 21920.1545 -27356.4863 309.8126 -49276.6409 -27184.6910 310.5007 98.4438 116.2672 309697.0178 5.1604 5.6953 PRESSURE: 43929000 -353.136 -519.607 -402.363 -519.607 -397.316 -44.5263 -402.363 -44.5263 147.26 GPRESSURE: 43929000 -443.197 -407.995 -391.735 -154.793 -110.556 97.3757 -229.147 -98.3198 59.5722 PRESSAVG: 43929000 4.66842 -38.7879 -27.8843 -38.7879 11.8925 -2.06424 -27.8843 -2.06424 -15.0754 GPRESSAVG: 43929000 3.66134 -39.2832 -26.9539 -38.8291 12.1939 -1.18287 -26.1264 -2.36952 -16.4388 TIMING: 43929000 CPU: 12403.3, 0.00856834/step Wall: 12403.3, 0.00856834/step, 14.4496 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43929000 1883.5836 10288.0231 6832.9545 74.9390 -67903.8222 -673.0741 0.0000 0.0000 21884.5903 -27612.8057 309.3100 -49497.3960 -27434.4764 308.9374 -201.0638 -164.7271 309159.3175 0.4952 -0.1945 PRESSURE: 43929500 15.9431 -21.6583 40.8006 -21.6583 92.8465 333.401 40.8006 333.401 169.543 GPRESSURE: 43929500 181 99.9818 -164.185 -141.911 -16.6532 368.796 358.861 171.907 163.667 PRESSAVG: 43929500 50.3343 2.04974 28.0109 2.04974 24.5164 32.6471 28.0109 32.6471 44.795 GPRESSAVG: 43929500 51.0748 -1.21567 27.2107 1.56564 23.9905 33.898 27.7232 31.3574 44.157 TIMING: 43929500 CPU: 12407.6, 0.008534/step Wall: 12407.6, 0.008534/step, 14.3905 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43929500 1903.8049 10331.3873 6831.4379 82.4890 -67869.5660 -753.8441 0.0000 0.0000 21824.0195 -27650.2715 308.4539 -49474.2910 -27487.1003 309.5594 92.7776 109.3380 309757.5864 39.8819 39.7408 LDB: ============= START OF LOAD BALANCING ============== 12409.6 LDB: ============== END OF LOAD BALANCING =============== 12409.6 LDB: =============== DONE WITH MIGRATION ================ 12409.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12409.9 LDB: Largest compute 2882 load 0.042547 is 14.1% of average load 0.300881 LDB: Average compute 0.010305 is 3.4% of average load 0.300881 LDB: TIME 12409.9 LOAD: AVG 0.300881 MAX 0.322784 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12409.9 LOAD: AVG 0.300881 MAX 0.322784 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12409.9 LOAD: AVG 0.300881 MAX 0.317358 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12409.9 LDB: =============== DONE WITH MIGRATION ================ 12409.9 Info: useSync: 1 useProxySync: 0 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 -149.211 258.674 -484.317 258.674 214.365 313.603 -484.317 313.603 396.384 GPRESSURE: 43930000 -281.238 202.858 -459.078 122.563 274.324 221.869 -392.692 421.012 437.011 PRESSAVG: 43930000 6.06052 23.1248 -48.0757 23.1248 -3.28029 -48.6808 -48.0757 -48.6808 35.8513 GPRESSAVG: 43930000 4.92407 22.9023 -46.8633 22.1285 -1.90977 -49.6899 -49.6496 -45.4932 34.4111 TIMING: 43930000 CPU: 12411.9, 0.0085644/step Wall: 12411.9, 0.0085644/step, 14.4405 hours remaining, 3850.718750 MB of memory 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 1893.9963 10411.4350 6828.4934 86.0857 -68076.2511 -504.5681 0.0000 0.0000 22064.0741 -27296.7348 311.8467 -49360.8089 -27121.2257 310.8515 153.8458 143.3657 309438.2753 12.8772 12.4751 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43930000 PRESSURE: 43930500 -375.127 21.0357 23.7149 21.0357 -681.628 -313.72 23.7149 -313.72 -390.835 GPRESSURE: 43930500 -547.016 -49.0763 38.7357 143.391 -517.164 -137.199 -48.4548 -371.865 -338.925 PRESSAVG: 43930500 -26.8487 -17.664 -87.6864 -17.664 43.4538 36.5549 -87.6864 36.5549 1.76024 GPRESSAVG: 43930500 -27.7755 -17.693 -88.4811 -19.8868 42.9978 36.3895 -86.2496 36.9654 2.88667 TIMING: 43930500 CPU: 12416.1, 0.0085339/step Wall: 12416.1, 0.0085339/step, 14.3879 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43930500 1887.6392 10317.3563 6855.4597 83.0685 -67847.8175 -786.0755 0.0000 0.0000 21950.9635 -27539.4057 310.2481 -49490.3692 -27374.0805 309.8616 -482.5301 -467.7014 310135.5638 6.1218 6.0363 PRESSURE: 43931000 143.509 317.22 165.23 317.22 -158.359 79.5442 165.23 79.5442 -153.426 GPRESSURE: 43931000 208.711 319.683 93.5493 204.896 -252.98 -6.1774 -76.2057 35.9835 -79.0866 PRESSAVG: 43931000 41.3603 38.4856 -74.4468 38.4856 -11.045 -17.1226 -74.4468 -17.1226 7.21446 GPRESSAVG: 43931000 43.451 35.6978 -75.1093 38.7619 -10.9173 -17.4427 -76.0797 -19.3489 6.17651 TIMING: 43931000 CPU: 12420.4, 0.00851265/step Wall: 12420.4, 0.00851265/step, 14.3509 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43931000 1893.4138 10405.0705 6849.8109 75.2415 -67874.9733 -609.9369 0.0000 0.0000 21965.1034 -27296.2702 310.4479 -49261.3736 -27132.9722 310.6117 -56.0922 -41.1183 310757.5699 12.5099 12.9034 LDB: ============= START OF LOAD BALANCING ============== 12423.2 LDB: ============== END OF LOAD BALANCING =============== 12423.2 LDB: =============== DONE WITH MIGRATION ================ 12423.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12423.6 LDB: Largest compute 2942 load 0.047748 is 15.9% of average load 0.300708 LDB: Average compute 0.010250 is 3.4% of average load 0.300708 LDB: TIME 12423.6 LOAD: AVG 0.300708 MAX 0.331856 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12423.6 LOAD: AVG 0.300708 MAX 0.331856 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12423.6 LOAD: AVG 0.300708 MAX 0.316882 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12423.6 LDB: =============== DONE WITH MIGRATION ================ 12423.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43931500 275.85 -76.8766 157.536 -76.8766 -180.281 236.577 157.536 236.577 -192.083 GPRESSURE: 43931500 375.523 -162.848 156.081 -90.5673 -179.395 323.159 158.125 285.929 -203.4 PRESSAVG: 43931500 -2.19209 36.2839 -85.2384 36.2839 35.6838 20.607 -85.2384 20.607 18.2549 GPRESSAVG: 43931500 -3.20813 34.4022 -85.4889 34.8676 33.7485 19.9375 -86.2784 19.3088 18.6217 TIMING: 43931500 CPU: 12424.7, 0.00857802/step Wall: 12424.7, 0.00857803/step, 14.4599 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43931500 1909.3926 10377.6041 6816.9931 90.4787 -67595.5667 -755.9387 0.0000 0.0000 22077.5357 -27079.5012 312.0370 -49157.0369 -26903.4409 311.3773 -32.1714 -2.4238 311018.4475 17.2489 16.3873 PRESSURE: 43932000 152.045 -257.631 -152.548 -257.631 134.728 -23.1955 -152.548 -23.1955 -213.112 GPRESSURE: 43932000 348.076 -40.3799 -168.816 -115.337 16.2843 47.9862 -180.909 114.023 -215.116 PRESSAVG: 43932000 -61.4387 36.7149 16.1038 36.7149 18.1409 42.7455 16.1038 42.7455 9.93233 GPRESSAVG: 43932000 -61.1121 35.8514 17.0537 36.3047 19.3841 42.2539 15.1884 44.5129 10.1665 TIMING: 43932000 CPU: 12429, 0.00858969/step Wall: 12429, 0.00858969/step, 14.4784 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43932000 1887.5676 10349.4007 6811.8876 88.5243 -67678.5886 -695.6799 0.0000 0.0000 21999.3656 -27237.5226 310.9322 -49236.8882 -27069.9095 310.9118 24.5536 49.7480 311121.9549 -11.1218 -10.5205 PRESSURE: 43932500 68.2234 69.4041 -301.025 69.4041 -406.128 -524.57 -301.025 -524.57 55.5278 GPRESSURE: 43932500 161.859 -240.83 -312.593 8.60736 -370.192 -416.537 -145.723 -370.707 29.0832 PRESSAVG: 43932500 1.48447 -29.1217 -22.6269 -29.1217 12.3798 25.1427 -22.6269 25.1427 -40.2308 GPRESSAVG: 43932500 2.91401 -29.7226 -24.0057 -28.3485 12.5735 25.9107 -22.138 21.2132 -41.1489 TIMING: 43932500 CPU: 12433.2, 0.00851294/step Wall: 12433.2, 0.00851294/step, 14.3479 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43932500 1905.0369 10331.0853 6808.1866 84.8822 -67664.2271 -625.5890 0.0000 0.0000 21934.7422 -27225.8830 310.0188 -49160.6251 -27052.9242 310.3836 -94.1258 -59.7501 310941.1293 -8.7888 -8.5538 LDB: ============= START OF LOAD BALANCING ============== 12436.9 LDB: ============== END OF LOAD BALANCING =============== 12436.9 LDB: =============== DONE WITH MIGRATION ================ 12436.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12437.2 LDB: Largest compute 3054 load 0.040054 is 13.3% of average load 0.301010 LDB: Average compute 0.010254 is 3.4% of average load 0.301010 LDB: TIME 12437.2 LOAD: AVG 0.30101 MAX 0.320669 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12437.2 LOAD: AVG 0.30101 MAX 0.320669 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12437.2 LOAD: AVG 0.30101 MAX 0.317258 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12437.2 LDB: =============== DONE WITH MIGRATION ================ 12437.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43933000 129.138 -65.2521 159.291 -65.2521 290.77 -5.05573 159.291 -5.05573 357.49 GPRESSURE: 43933000 227.629 114.515 322.537 97.9313 398.814 80.955 313.916 84.7219 258.569 PRESSAVG: 43933000 6.73297 57.3406 -19.7553 57.3406 -8.13702 1.14158 -19.7553 1.14158 14.2365 GPRESSAVG: 43933000 6.02125 56.9475 -18.9679 57.0721 -7.33129 -1.979 -20.6919 1.73942 13.182 TIMING: 43933000 CPU: 12437.5, 0.00852129/step Wall: 12437.5, 0.00852129/step, 14.3607 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43933000 1902.5711 10343.7790 6845.9828 77.1751 -67863.2688 -524.2657 0.0000 0.0000 22140.2129 -27077.8136 312.9229 -49218.0265 -26909.7262 311.7933 259.1328 295.0038 311618.3172 4.2775 3.9573 PRESSURE: 43933500 177.648 -97.8251 -145.445 -97.8251 8.24339 331.264 -145.445 331.264 -266.674 GPRESSURE: 43933500 381.137 -120.899 -157.255 -232.538 56.2168 317.082 -153.34 203.843 -422.271 PRESSAVG: 43933500 -125.048 41.3332 -66.8099 41.3332 81.4396 8.76921 -66.8099 8.76921 3.05175 GPRESSAVG: 43933500 -126.56 42.0863 -65.9612 40.3516 82.3953 7.35797 -65.7548 9.11506 2.95603 TIMING: 43933500 CPU: 12441.7, 0.00846847/step Wall: 12441.7, 0.00846847/step, 14.2706 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43933500 1952.5613 10314.8974 6816.4725 85.4138 -67615.3040 -758.0861 0.0000 0.0000 22036.9692 -27167.0759 311.4636 -49204.0450 -26999.8327 310.8810 -26.9276 5.0274 311075.1991 -13.5188 -13.7361 PRESSURE: 43934000 298.463 -343.746 75.1442 -343.746 284.537 -134.158 75.1442 -134.158 441.796 GPRESSURE: 43934000 231.098 -385.371 97.1604 -250.008 335.613 102.985 195.501 -138.117 486.144 PRESSAVG: 43934000 -9.34447 17.5873 -15.6737 17.5873 37.8983 -41.6207 -15.6737 -41.6207 -19.3656 GPRESSAVG: 43934000 -11.289 16.3335 -14.9275 17.2033 36.1027 -41.2023 -15.2436 -41.1198 -19.0411 TIMING: 43934000 CPU: 12446, 0.00847034/step Wall: 12446, 0.00847034/step, 14.2725 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43934000 1872.0465 10259.5431 6938.0555 90.0332 -67684.7497 -767.7802 0.0000 0.0000 21985.7052 -27307.1464 310.7391 -49292.8516 -27134.7064 311.4961 341.5987 350.9518 310273.7548 3.0627 1.9242 LDB: ============= START OF LOAD BALANCING ============== 12450.5 LDB: ============== END OF LOAD BALANCING =============== 12450.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12450.5 LDB: ============= START OF LOAD BALANCING ============== 12450.8 LDB: Largest compute 98 load 0.043446 is 14.5% of average load 0.300490 LDB: Average compute 0.010216 is 3.4% of average load 0.300490 LDB: TIME 12450.8 LOAD: AVG 0.30049 MAX 0.324734 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12450.8 LOAD: AVG 0.30049 MAX 0.324734 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12450.8 LOAD: AVG 0.30049 MAX 0.316792 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12450.8 LDB: =============== DONE WITH MIGRATION ================ 12450.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43934500 -146.207 -234.111 -79.3261 -234.111 621.457 -413.806 -79.3261 -413.806 311.224 GPRESSURE: 43934500 95.4093 -22.8317 -114.602 -366.397 536.264 -316.526 -368.994 -281.148 283.983 PRESSAVG: 43934500 -12.6289 29.2387 -51.3583 29.2387 -5.09668 -10.2524 -51.3583 -10.2524 3.21096 GPRESSAVG: 43934500 -12.7203 28.1975 -49.6413 29.113 -4.30709 -11.2159 -48.3279 -10.6989 1.574 TIMING: 43934500 CPU: 12450.2, 0.00851259/step Wall: 12450.2, 0.00851259/step, 14.3425 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43934500 1870.1194 10283.9253 6814.7333 77.4737 -67976.2689 -437.9261 0.0000 0.0000 22048.9743 -27318.9689 311.6333 -49367.9432 -27148.9591 311.0121 262.1578 305.2188 310657.1078 -4.8382 -5.1511 PRESSURE: 43935000 21.7941 11.1966 235.131 11.1966 166.57 -354.366 235.131 -354.366 385.82 GPRESSURE: 43935000 83.0013 10.4503 167.423 166.772 179.719 -119.601 236.265 -286.943 371.421 PRESSAVG: 43935000 38.4733 -46.323 3.68238 -46.323 -48.2475 -32.2978 3.68238 -32.2978 8.94445 GPRESSAVG: 43935000 40.4728 -42.2359 2.61203 -45.3288 -48.5568 -32.3236 3.61864 -30.2998 9.60342 TIMING: 43935000 CPU: 12454.5, 0.00851529/step Wall: 12454.5, 0.00851529/step, 14.3459 hours remaining, 3850.718750 MB of memory 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 1879.0254 10428.8727 6829.2286 96.4032 -67759.9134 -549.7411 0.0000 0.0000 21940.2503 -27135.8743 310.0967 -49076.1247 -26971.2512 310.4661 191.3949 211.3804 311126.5549 -0.2766 0.5065 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43935000 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: 43935500 -4.96518 -0.911446 -264.113 -0.911446 152.997 0.488064 -264.113 0.488064 357.829 GPRESSURE: 43935500 182.35 136.925 -150.765 -82.9973 95.1719 106.613 -269.927 -73.3471 235.093 PRESSAVG: 43935500 28.0085 -22.8272 -18.0097 -22.8272 -13.2854 7.5187 -18.0097 7.5187 13.8237 GPRESSAVG: 43935500 28.2624 -22.7392 -19.6128 -23.5995 -13.6503 8.37193 -15.8269 5.07695 11.6868 TIMING: 43935500 CPU: 12458.8, 0.00864276/step Wall: 12458.8, 0.00864276/step, 14.5595 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43935500 1847.8088 10296.1136 6817.8672 89.9747 -67713.7362 -795.2454 0.0000 0.0000 22012.9654 -27444.2520 311.1244 -49457.2173 -27270.1331 311.3646 168.6203 170.8715 309018.8261 9.5156 8.7663 LDB: ============= START OF LOAD BALANCING ============== 12464.2 LDB: ============== END OF LOAD BALANCING =============== 12464.2 LDB: =============== DONE WITH MIGRATION ================ 12464.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12464.5 LDB: Largest compute 98 load 0.043161 is 14.3% of average load 0.301506 LDB: Average compute 0.010278 is 3.4% of average load 0.301506 LDB: TIME 12464.5 LOAD: AVG 0.301506 MAX 0.328044 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12464.5 LOAD: AVG 0.301506 MAX 0.328044 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12464.5 LOAD: AVG 0.301506 MAX 0.317583 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12464.5 LDB: =============== DONE WITH MIGRATION ================ 12464.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43936000 -77.9534 -14.2408 333.646 -14.2408 219.283 -48.7157 333.646 -48.7157 -356.713 GPRESSURE: 43936000 -147.465 74.2613 87.3394 48.1327 187.77 -240.447 356.986 117.794 -253.247 PRESSAVG: 43936000 46.6412 -72.6895 31.4288 -72.6895 -24.1455 1.82189 31.4288 1.82189 -15.1945 GPRESSAVG: 43936000 47.4427 -72.4173 33.6263 -74.6579 -24.5802 0.966804 31.2842 1.91424 -15.5603 TIMING: 43936000 CPU: 12463.1, 0.00854049/step Wall: 12463.1, 0.00854049/step, 14.386 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43936000 1840.5765 10266.9803 6899.8485 72.4845 -67789.1783 -821.6131 0.0000 0.0000 21927.4783 -27603.4234 309.9161 -49530.9016 -27426.9653 309.8443 -71.7946 -70.9806 310070.5691 2.4337 2.4341 PRESSURE: 43936500 437.037 359.888 -167.402 359.888 -190.366 -331.061 -167.402 -331.061 136.517 GPRESSURE: 43936500 466.646 277.439 -165.029 222.039 -62.196 -87.9265 -72.7976 -419.793 36.6939 PRESSAVG: 43936500 73.4024 12.2048 -2.18379 12.2048 -84.8378 11.4773 -2.18379 11.4773 17.4864 GPRESSAVG: 43936500 74.2284 12.4744 -2.97661 16.3988 -85.1664 11.2166 -0.508888 10.8063 17.8107 TIMING: 43936500 CPU: 12467.3, 0.00850167/step Wall: 12467.3, 0.00850167/step, 14.3194 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43936500 1830.2711 10304.5438 6837.8189 76.1435 -67817.0769 -667.4452 0.0000 0.0000 21879.6492 -27556.0956 309.2401 -49435.7449 -27383.4649 308.4348 127.7293 147.0480 310023.9985 2.0170 2.2909 PRESSURE: 43937000 793.591 163.366 437.826 163.366 255.387 -111.802 437.826 -111.802 182.847 GPRESSURE: 43937000 792.023 131.254 345.806 149.199 366.071 73.4917 359.355 -178.597 137.849 PRESSAVG: 43937000 25.2468 -20.3934 15.545 -20.3934 -29.8828 17.1552 15.545 17.1552 -18.4779 GPRESSAVG: 43937000 23.9224 -18.4409 15.3454 -22.7382 -30.4697 16.4337 13.7741 15.2515 -16.4738 TIMING: 43937000 CPU: 12471.6, 0.00848176/step Wall: 12471.6, 0.00848176/step, 14.2847 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43937000 1834.8351 10293.9415 6835.0988 73.5474 -67806.1176 -697.9201 0.0000 0.0000 21789.4508 -27677.1643 307.9653 -49466.6150 -27517.1669 308.3305 410.6084 431.9808 310786.6807 -7.7046 -7.6737 PRESSURE: 43937500 -369.354 -403.058 -14.9917 -403.058 427.135 -233.289 -14.9917 -233.289 -548.66 GPRESSURE: 43937500 -372.362 -328.348 -144.738 -391.387 399.596 -149.464 108.789 -260.575 -520.671 PRESSAVG: 43937500 40.9533 -64.6909 -109.758 -64.6909 -19.4665 -104.518 -109.758 -104.518 18.9233 GPRESSAVG: 43937500 41.3751 -64.1711 -107.663 -62.2062 -20.238 -101.608 -111.248 -104.149 16.876 TIMING: 43937500 CPU: 12475.8, 0.00849867/step Wall: 12475.8, 0.00849868/step, 14.312 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43937500 1891.5795 10470.3617 6845.1737 72.7193 -67844.6489 -560.2993 0.0000 0.0000 21999.3742 -27125.7400 310.9323 -49125.1142 -26954.7575 310.7413 -163.6264 -164.4792 310981.1238 13.4700 12.6710 LDB: ============= START OF LOAD BALANCING ============== 12477.8 LDB: ============== END OF LOAD BALANCING =============== 12477.8 LDB: =============== DONE WITH MIGRATION ================ 12477.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12478.1 LDB: Largest compute 2942 load 0.042881 is 14.2% of average load 0.301679 LDB: Average compute 0.010254 is 3.4% of average load 0.301679 LDB: TIME 12478.1 LOAD: AVG 0.301679 MAX 0.328088 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12478.1 LOAD: AVG 0.301679 MAX 0.328088 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12478.1 LOAD: AVG 0.301679 MAX 0.318157 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12478.1 LDB: =============== DONE WITH MIGRATION ================ 12478.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43938000 -639.498 -195.095 -150.756 -195.095 -361.174 186.636 -150.756 186.636 -423.006 GPRESSURE: 43938000 -627.638 -269.841 -172.082 -26.9992 -352.16 92.9805 -108.155 222.744 -424.167 PRESSAVG: 43938000 1.86473 -11.2703 -13.125 -11.2703 13.6416 4.47907 -13.125 4.47907 -8.11096 GPRESSAVG: 43938000 3.89054 -13.7951 -12.9942 -10.344 13.3256 4.43183 -10.5591 2.99632 -9.33622 TIMING: 43938000 CPU: 12480.1, 0.00854961/step Wall: 12480.1, 0.00854961/step, 14.3966 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43938000 1865.2116 10236.5218 6852.9336 84.9866 -67658.9617 -798.4785 0.0000 0.0000 22033.0459 -27384.7407 311.4082 -49417.7866 -27207.0563 312.0600 -474.5595 -467.9885 310598.6825 2.4651 2.6266 PRESSURE: 43938500 2.58527 -86.497 -15.6945 -86.497 80.5124 80.4298 -15.6945 80.4298 -409.016 GPRESSURE: 43938500 -8.07989 85.9372 -22.0727 -123.822 115.148 207.746 172.727 208.705 -342.536 PRESSAVG: 43938500 3.66968 -44.057 26.6115 -44.057 42.7898 -65.0497 26.6115 -65.0497 9.55653 GPRESSAVG: 43938500 2.73586 -46.1874 25.5147 -46.0826 43.3002 -64.5112 27.7583 -66.718 9.33726 TIMING: 43938500 CPU: 12484.3, 0.00852128/step Wall: 12484.3, 0.00852128/step, 14.3477 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43938500 1902.7834 10255.4936 6872.0697 93.6824 -67852.7387 -733.1557 0.0000 0.0000 22187.2583 -27274.6070 313.5878 -49461.8653 -27094.7636 310.0735 -108.6394 -78.4891 310304.4268 18.6720 18.4578 PRESSURE: 43939000 -141.215 373.107 223.305 373.107 -168.755 67.9029 223.305 67.9029 316.504 GPRESSURE: 43939000 -125.048 526.612 163.037 462.388 -91.5358 225.53 181.688 112.025 279.356 PRESSAVG: 43939000 -11.5685 34.6636 14.7903 34.6636 -16.9425 -37.7589 14.7903 -37.7589 -18.1807 GPRESSAVG: 43939000 -10.4694 37.0824 16.7361 35.4202 -19.4839 -37.8703 12.1297 -40.428 -16.9161 TIMING: 43939000 CPU: 12488.6, 0.00851936/step Wall: 12488.6, 0.00851936/step, 14.3433 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43939000 1866.0991 10293.5035 6797.9763 86.1072 -67612.7595 -789.9902 0.0000 0.0000 21969.2299 -27389.8337 310.5062 -49359.0636 -27224.8103 310.5484 2.1781 20.9242 312256.9785 -15.5639 -15.6231 LDB: ============= START OF LOAD BALANCING ============== 12491.4 LDB: ============== END OF LOAD BALANCING =============== 12491.4 LDB: =============== DONE WITH MIGRATION ================ 12491.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12491.8 LDB: Largest compute 3237 load 0.041152 is 13.8% of average load 0.298725 LDB: Average compute 0.010222 is 3.4% of average load 0.298725 LDB: TIME 12491.8 LOAD: AVG 0.298725 MAX 0.32069 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12491.8 LOAD: AVG 0.298725 MAX 0.32069 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12491.8 LOAD: AVG 0.298725 MAX 0.314885 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12491.8 LDB: =============== DONE WITH MIGRATION ================ 12491.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43939500 19.7072 -246.56 193.138 -246.56 333.249 -92.4484 193.138 -92.4484 -305.591 GPRESSURE: 43939500 156.114 -213.28 239.983 -235.517 243.39 26.2326 129.484 -252.58 -263.119 PRESSAVG: 43939500 20.0883 40.288 6.01974 40.288 34.7472 116.824 6.01974 116.824 17.4094 GPRESSAVG: 43939500 20.8039 40.0168 7.80392 40.7535 34.8084 115.77 6.7128 117.481 16.845 TIMING: 43939500 CPU: 12492.8, 0.00848448/step Wall: 12492.8, 0.00848448/step, 14.2834 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43939500 1899.7920 10233.7442 6850.0369 73.9610 -67952.7953 -501.4889 0.0000 0.0000 22132.9108 -27263.8393 312.8197 -49396.7501 -27084.2374 311.5581 15.7887 45.4619 310920.8969 24.0817 24.1524 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: 43940000 301.967 112.258 -118.29 112.258 161.591 148.414 -118.29 148.414 -538.558 GPRESSURE: 43940000 265.227 -165.657 -46.2883 47.4188 219.757 148.275 -46.8666 186.941 -541.923 PRESSAVG: 43940000 -53.0528 -36.3418 55.8723 -36.3418 25.2159 -12.4288 55.8723 -12.4288 -4.00992 GPRESSAVG: 43940000 -55.1433 -37.4166 56.9301 -37.5766 25.3675 -13.1814 57.365 -10.4357 -2.06321 TIMING: 43940000 CPU: 12497.1, 0.00852685/step Wall: 12497.1, 0.00852685/step, 14.3535 hours remaining, 3850.718750 MB of memory 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 1875.9819 10568.1822 6832.6477 90.3611 -67580.2311 -804.6410 0.0000 0.0000 21857.9801 -27159.7192 308.9339 -49017.6992 -26996.3239 311.4129 -25.0000 -18.9798 310081.8360 -10.6156 -10.6130 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43940000 PRESSURE: 43940500 209.913 -43.4326 -230.541 -43.4326 -5.73258 -261.249 -230.541 -261.249 120.686 GPRESSURE: 43940500 139.343 52.7598 -64.0281 -182.395 110.818 -327.308 -314.62 -73.7031 141.032 PRESSAVG: 43940500 69.6682 16.0535 65.3991 16.0535 15.0506 25.3777 65.3991 25.3777 43.1338 GPRESSAVG: 43940500 70.6379 17.6298 64.868 16.3032 14.3411 26.5799 67.8072 25.3373 42.0214 TIMING: 43940500 CPU: 12501.4, 0.0085425/step Wall: 12501.4, 0.0085425/step, 14.3787 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43940500 1865.9381 10275.9018 6848.2730 85.7373 -67775.2782 -773.7520 0.0000 0.0000 22023.0927 -27450.0873 311.2675 -49473.1799 -27277.5408 311.4308 108.2890 130.3977 309349.9251 42.6175 42.3335 LDB: ============= START OF LOAD BALANCING ============== 12505 LDB: ============== END OF LOAD BALANCING =============== 12505 LDB: =============== DONE WITH MIGRATION ================ 12505 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12505.4 LDB: Largest compute 130 load 0.043432 is 14.4% of average load 0.300919 LDB: Average compute 0.010294 is 3.4% of average load 0.300919 LDB: TIME 12505.4 LOAD: AVG 0.300919 MAX 0.324825 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12505.4 LOAD: AVG 0.300919 MAX 0.324825 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12505.4 LOAD: AVG 0.300919 MAX 0.317252 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12505.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12505.4 PRESSURE: 43941000 -178.053 -55.5592 -216.24 -55.5592 18.8994 225.906 -216.24 225.906 142.533 GPRESSURE: 43941000 -221.877 -57.4502 -99.5182 -116.17 37.8999 294.603 -157.089 -53.9285 197.083 PRESSAVG: 43941000 11.495 -3.94117 -5.25492 -3.94117 10.8382 77.5668 -5.25492 77.5668 -25.8925 GPRESSAVG: 43941000 9.2196 -5.381 -5.00374 -2.2482 10.3437 77.5353 -6.49897 76.1391 -26.8946 TIMING: 43941000 CPU: 12505.6, 0.00852127/step Wall: 12505.6, 0.00852127/step, 14.3418 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43941000 1812.7001 10261.5026 6912.3339 77.9093 -67772.8490 -707.1059 0.0000 0.0000 21895.5003 -27520.0087 309.4642 -49415.5090 -27339.4553 309.8289 -5.5402 4.3685 309772.2826 -1.1864 -2.4438 PRESSURE: 43941500 371.938 -320.882 -43.6275 -320.882 213.013 -114.487 -43.6275 -114.487 -30.2911 GPRESSURE: 43941500 306.357 -311.787 -82.3427 -195.968 262.513 -110.652 116.152 -153.469 66.1779 PRESSAVG: 43941500 54.2368 -30.3548 18.1088 -30.3548 -58.4073 18.7929 18.1088 18.7929 9.33222 GPRESSAVG: 43941500 54.8857 -31.874 17.1393 -28.2389 -58.4618 21.0896 18.4341 22.0274 8.40663 TIMING: 43941500 CPU: 12509.9, 0.00846492/step Wall: 12509.9, 0.00846492/step, 14.2458 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43941500 1849.1454 10337.5152 6809.8029 82.5943 -67956.2097 -366.2520 0.0000 0.0000 22119.6174 -27123.7866 312.6318 -49243.4040 -26945.3249 310.1953 184.8867 211.6826 309949.1205 1.7206 1.6102 PRESSURE: 43942000 693.75 -21.1539 145.984 -21.1539 -576.602 14.4933 145.984 14.4933 487.47 GPRESSURE: 43942000 560.572 129.63 40.6843 185.57 -368.088 43.7383 86.055 -178.044 517.348 PRESSAVG: 43942000 9.28694 -48.6092 -48.3225 -48.6092 -38.9417 12.5812 -48.3225 12.5812 15.0435 GPRESSAVG: 43942000 5.87466 -49.6149 -46.0932 -49.5381 -39.0375 13.1201 -48.1577 10.454 14.7534 TIMING: 43942000 CPU: 12514.1, 0.00848195/step Wall: 12514.1, 0.00848195/step, 14.2732 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43942000 1859.6304 10310.0551 6924.3998 86.2843 -67448.2779 -802.0703 0.0000 0.0000 21779.7544 -27290.2241 307.8283 -49069.9785 -27125.0876 311.0737 201.5392 236.6109 309820.2617 -4.8704 -6.1365 LDB: ============= START OF LOAD BALANCING ============== 12518.6 LDB: ============== END OF LOAD BALANCING =============== 12518.6 LDB: =============== DONE WITH MIGRATION ================ 12518.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12519 LDB: Largest compute 130 load 0.045393 is 15.1% of average load 0.300770 LDB: Average compute 0.010265 is 3.4% of average load 0.300770 LDB: TIME 12519 LOAD: AVG 0.30077 MAX 0.322288 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12519 LOAD: AVG 0.30077 MAX 0.322288 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12519 LOAD: AVG 0.30077 MAX 0.317166 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12519 LDB: =============== DONE WITH MIGRATION ================ 12519 Info: useSync: 1 useProxySync: 0 PRESSURE: 43942500 -359.508 -76.2103 -75.8177 -76.2103 -426.055 -293.519 -75.8177 -293.519 28.5773 GPRESSURE: 43942500 -376.422 -51.3369 -158.085 -75.433 -371.111 -231.794 14.8064 -214.865 31.7262 PRESSAVG: 43942500 64.9651 -43.6481 33.8088 -43.6481 -29.4675 -8.55399 33.8088 -8.55399 21.8436 GPRESSAVG: 43942500 65.4633 -43.4215 37.1926 -43.2986 -29.8703 -8.46124 35.4459 -7.78445 19.4484 TIMING: 43942500 CPU: 12518.4, 0.00850433/step Wall: 12518.4, 0.00850433/step, 14.3097 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43942500 1922.8040 10351.1952 6891.4248 82.2648 -67851.9937 -810.3600 0.0000 0.0000 21977.2841 -27437.3810 310.6201 -49414.6651 -27270.1680 308.8457 -252.3285 -238.6020 309730.2169 19.1137 18.3471 PRESSURE: 43943000 385.367 -318.176 280.137 -318.176 4.43328 202.775 280.137 202.775 537.812 GPRESSURE: 43943000 298.183 -339.908 181.404 -269.294 -103.17 125.49 187.675 388.684 732.772 PRESSAVG: 43943000 10.2006 0.192915 -13.5229 0.192915 -30.9746 -21.9627 -13.5229 -21.9627 15.3424 GPRESSAVG: 43943000 10.2818 -1.42766 -13.5578 0.551932 -33.0399 -19.7119 -16.2146 -23.4251 17.162 TIMING: 43943000 CPU: 12522.6, 0.0085294/step Wall: 12522.6, 0.0085294/step, 14.3507 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43943000 1817.4395 10271.1168 6886.5877 79.5903 -67777.3282 -693.6692 0.0000 0.0000 21865.5470 -27550.7160 309.0408 -49416.2630 -27385.4821 309.0755 309.2039 309.2618 309436.5734 -1.8105 -1.8654 PRESSURE: 43943500 -255.463 -135.741 -212.841 -135.741 91.85 182.523 -212.841 182.523 -256.758 GPRESSURE: 43943500 -106.851 -156.201 -165.813 -229.211 12.7685 165.61 -90.6692 179.021 -206.845 PRESSAVG: 43943500 9.73784 7.64407 -0.100237 7.64407 -31.2972 5.54218 -0.100237 5.54218 -2.55154 GPRESSAVG: 43943500 10.9568 6.47309 0.351635 6.86656 -32.3934 8.05276 1.77787 5.01667 -4.01087 TIMING: 43943500 CPU: 12526.9, 0.00860254/step Wall: 12526.9, 0.00860254/step, 14.4726 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43943500 1841.1795 10267.8985 6859.2998 70.8821 -67733.6574 -735.2738 0.0000 0.0000 21899.0077 -27530.6636 309.5137 -49429.6713 -27366.2359 308.8217 -140.1234 -100.3092 310921.9162 -8.0370 -8.4825 LDB: ============= START OF LOAD BALANCING ============== 12532.3 LDB: ============== END OF LOAD BALANCING =============== 12532.3 LDB: =============== DONE WITH MIGRATION ================ 12532.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12532.7 LDB: Largest compute 130 load 0.043586 is 14.5% of average load 0.301279 LDB: Average compute 0.010284 is 3.4% of average load 0.301279 LDB: TIME 12532.7 LOAD: AVG 0.301279 MAX 0.32411 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12532.7 LOAD: AVG 0.301279 MAX 0.32411 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12532.7 LOAD: AVG 0.301279 MAX 0.317845 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12532.7 LDB: =============== DONE WITH MIGRATION ================ 12532.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43944000 568.51 195.051 406.869 195.051 344.984 -111.864 406.869 -111.864 19.1491 GPRESSURE: 43944000 440.747 55.0105 190.288 96.3957 477.892 -156.374 300.268 -73.731 71.102 PRESSAVG: 43944000 21.3727 0.211368 33.2446 0.211368 27.9264 17.433 33.2446 17.433 9.28478 GPRESSAVG: 43944000 21.6539 -0.724162 33.2259 2.93244 28.1178 17.3772 29.1412 19.9367 8.97074 TIMING: 43944000 CPU: 12531.2, 0.00854971/step Wall: 12531.2, 0.00854971/step, 14.3825 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43944000 1855.8518 10428.1140 6830.0197 88.6290 -67766.9620 -663.9820 0.0000 0.0000 21798.9823 -27429.3473 308.1000 -49228.3296 -27264.6530 310.6289 310.8809 329.9136 309828.5464 19.5280 19.5808 PRESSURE: 43944500 90.6717 334.251 14.6341 334.251 562.452 -163.468 14.6341 -163.468 -147.558 GPRESSURE: 43944500 67.6247 253.601 -24.4116 377.249 641.252 -248.338 235.56 -40.0926 -129.701 PRESSAVG: 43944500 -33.0513 -14.452 -29.4967 -14.452 23.2253 -7.28568 -29.4967 -7.28568 7.03956 GPRESSAVG: 43944500 -34.053 -15.1214 -30.0296 -15.157 22.5518 -7.03454 -26.4342 -6.27573 7.18796 TIMING: 43944500 CPU: 12535.4, 0.00844126/step Wall: 12535.4, 0.00844126/step, 14.1989 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43944500 1863.9142 10248.6943 6891.1562 82.3307 -67822.3692 -505.5899 0.0000 0.0000 21856.5032 -27385.3605 308.9130 -49241.8637 -27212.5080 310.3370 168.5222 193.0586 309873.1986 -0.9288 -1.4377 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 -118.642 -40.068 -29.833 -40.068 543.758 -206.274 -29.833 -206.274 -580.13 GPRESSURE: 43945000 -64.0908 -133.838 -50.2634 44.9762 472.515 -279.332 -121.039 -316.555 -562.766 PRESSAVG: 43945000 -14.401 -38.7593 59.4361 -38.7593 28.0912 -54.6985 59.4361 -54.6985 0.479034 GPRESSAVG: 43945000 -15.1128 -40.0813 60.2672 -38.0155 26.6224 -56.0323 59.0503 -57.9972 2.01863 TIMING: 43945000 CPU: 12539.6, 0.00844375/step Wall: 12539.6, 0.00844375/step, 14.2019 hours remaining, 3850.718750 MB of memory 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 1873.8217 10355.0952 6860.6591 72.9589 -67893.9002 -666.3091 0.0000 0.0000 21931.4676 -27466.2069 309.9725 -49397.6745 -27290.2560 310.0977 -51.6713 -51.4472 310451.6221 4.7231 4.5094 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43945000 PRESSURE: 43945500 -378.175 -224.36 42.6428 -224.36 -466.974 -50.1223 42.6428 -50.1223 -464.739 GPRESSURE: 43945500 -417.798 -73.365 153.265 -175.005 -422.703 -16.4119 182.458 -14.8817 -403.993 PRESSAVG: 43945500 17.4564 -44.521 19.3298 -44.521 -18.1054 -18.4123 19.3298 -18.4123 18.5057 GPRESSAVG: 43945500 18.5548 -45.5968 18.4501 -43.7527 -16.8378 -16.8493 20.2014 -17.2329 17.5881 TIMING: 43945500 CPU: 12543.9, 0.00846987/step Wall: 12543.9, 0.00846987/step, 14.2447 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43945500 1867.0345 10276.5076 6860.7629 75.6606 -67695.5266 -758.8770 0.0000 0.0000 21941.9672 -27432.4707 310.1209 -49374.4379 -27257.2747 309.7048 -436.6293 -414.8313 311582.4973 5.9522 6.4350 LDB: ============= START OF LOAD BALANCING ============== 12545.9 LDB: ============== END OF LOAD BALANCING =============== 12545.9 LDB: =============== DONE WITH MIGRATION ================ 12545.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12546.2 LDB: Largest compute 130 load 0.044989 is 14.9% of average load 0.301243 LDB: Average compute 0.010298 is 3.4% of average load 0.301243 LDB: TIME 12546.2 LOAD: AVG 0.301243 MAX 0.323694 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12546.2 LOAD: AVG 0.301243 MAX 0.323694 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12546.2 LOAD: AVG 0.301243 MAX 0.317394 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12546.2 LDB: =============== DONE WITH MIGRATION ================ 12546.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43946000 -314.457 -433.602 -211.616 -433.602 -407.318 254.315 -211.616 254.315 -711.588 GPRESSURE: 43946000 -402.246 -478.543 -172.256 -567.672 -239.865 442.426 -284.121 172.807 -697.623 PRESSAVG: 43946000 15.5994 -11.3795 -18.816 -11.3795 -42.263 -7.04433 -18.816 -7.04433 5.56094 GPRESSAVG: 43946000 16.9185 -12.2472 -17.0923 -10.9542 -42.2353 -7.59166 -20.5108 -7.39609 4.34615 TIMING: 43946000 CPU: 12548.1, 0.00849675/step Wall: 12548.1, 0.00849676/step, 14.2887 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43946000 1855.8635 10267.4304 6844.6957 80.5979 -67642.8855 -766.8733 0.0000 0.0000 21980.3423 -27380.8291 310.6633 -49361.1713 -27194.6162 309.9685 -477.7876 -446.5779 311857.8362 -7.0342 -6.9902 PRESSURE: 43946500 -61.3879 -212.485 136.31 -212.485 -823.926 -46.6298 136.31 -46.6298 96.492 GPRESSURE: 43946500 -193.577 -74.7407 94.7266 -147.473 -637.805 -91.6247 15.5145 -55.5945 78.8227 PRESSAVG: 43946500 27.9991 4.41547 -38.7118 4.41547 -3.83776 -12.0781 -38.7118 -12.0781 15.5889 GPRESSAVG: 43946500 29.0711 4.42947 -41.0024 4.53155 -1.60951 -13.3815 -38.5327 -10.9297 17.1406 TIMING: 43946500 CPU: 12552.4, 0.00853724/step Wall: 12552.4, 0.00853724/step, 14.3556 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43946500 1900.9082 10296.6641 6891.6390 72.1420 -67770.5875 -807.3868 0.0000 0.0000 21855.1703 -27561.4506 308.8942 -49416.6209 -27383.7906 309.5023 -262.9405 -250.8533 309697.0957 13.2501 14.8674 PRESSURE: 43947000 -454.201 58.6811 87.3368 58.6811 -403.968 42.2778 87.3368 42.2778 442.696 GPRESSURE: 43947000 -398.475 52.4275 -41.3363 29.4362 -332.424 -293.881 190.256 219.074 389.831 PRESSAVG: 43947000 -31.3567 26.1972 -29.3121 26.1972 -46.3879 -18.478 -29.3121 -18.478 -10.7424 GPRESSAVG: 43947000 -30.761 23.8334 -31.8624 27.5965 -46.7337 -19.9912 -28.0345 -16.8416 -9.37619 TIMING: 43947000 CPU: 12556.7, 0.00853478/step Wall: 12556.7, 0.00853478/step, 14.3503 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43947000 1852.1354 10333.9095 6883.5776 84.0522 -67836.4488 -746.0915 0.0000 0.0000 21903.5408 -27525.3247 309.5778 -49428.8655 -27349.2648 308.8565 -138.4909 -113.6897 310782.8764 -29.4957 -28.9569 LDB: ============= START OF LOAD BALANCING ============== 12559.5 LDB: ============== END OF LOAD BALANCING =============== 12559.5 LDB: =============== DONE WITH MIGRATION ================ 12559.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12559.8 LDB: Largest compute 130 load 0.044616 is 14.8% of average load 0.300484 LDB: Average compute 0.010311 is 3.4% of average load 0.300484 LDB: TIME 12559.8 LOAD: AVG 0.300484 MAX 0.329249 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12559.8 LOAD: AVG 0.300484 MAX 0.329249 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12559.8 LOAD: AVG 0.300484 MAX 0.316796 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12559.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12559.8 PRESSURE: 43947500 328.183 -125.542 15.0111 -125.542 -63.0473 204.871 15.0111 204.871 -233.192 GPRESSURE: 43947500 455.052 -103.375 105.994 -137.724 -4.18985 240.279 -26.4021 -27.9347 -332.986 PRESSAVG: 43947500 -20.3375 25.7712 -15.2684 25.7712 48.0072 78.322 -15.2684 78.322 -8.17369 GPRESSAVG: 43947500 -19.7291 29.009 -14.8941 28.1025 47.0896 77.3217 -16.2694 76.7521 -6.09988 TIMING: 43947500 CPU: 12560.9, 0.00854484/step Wall: 12560.9, 0.00854484/step, 14.366 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43947500 1869.0125 10302.5569 6841.5628 86.4510 -67537.1604 -733.6225 0.0000 0.0000 21858.0673 -27313.1323 308.9351 -49171.1997 -27142.3558 309.8709 10.6481 39.2921 310969.3885 6.4987 7.0869 PRESSURE: 43948000 1.98614 -194.371 -229.743 -194.371 -1010.79 -223.903 -229.743 -223.903 -665.308 GPRESSURE: 43948000 -234.79 -124.199 -298.937 -193.764 -696.238 -232.276 -236.878 -77.0186 -648.083 PRESSAVG: 43948000 -7.58309 39.1292 -15.0896 39.1292 5.34596 -16.3922 -15.0896 -16.3922 7.06035 GPRESSAVG: 43948000 -8.28794 38.0436 -15.8336 40.4716 7.22146 -16.6045 -14.3083 -16.0301 7.14152 TIMING: 43948000 CPU: 12565.2, 0.00846239/step Wall: 12565.2, 0.00846239/step, 14.2262 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43948000 1901.9838 10415.3297 6901.1291 95.8432 -67639.9340 -874.7010 0.0000 0.0000 22029.6832 -27170.6660 311.3607 -49200.3493 -26997.9524 310.8041 -558.0356 -526.3699 310938.1995 1.6077 2.0250 PRESSURE: 43948500 548.302 208.591 -165.937 208.591 47.369 190.688 -165.937 190.688 185.645 GPRESSURE: 43948500 472.86 40.8889 -142.983 170.165 32.2859 300.604 -90.3348 137.662 276.42 PRESSAVG: 43948500 62.0102 12.6076 -8.34941 12.6076 -54.2806 55.0102 -8.34941 55.0102 -23.7379 GPRESSAVG: 43948500 61.8765 13.4876 -7.68416 15.4522 -57.1645 54.0024 -6.96276 55.0219 -21.3894 TIMING: 43948500 CPU: 12569.4, 0.00842581/step Wall: 12569.4, 0.00842581/step, 14.1635 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43948500 1874.2842 10352.4223 6813.1852 75.5551 -67947.7451 -637.2556 0.0000 0.0000 22098.6117 -27370.9421 312.3349 -49469.5539 -27195.6834 310.3935 260.4387 260.5220 310617.0090 -5.3361 -5.5591 LDB: ============= START OF LOAD BALANCING ============== 12573 LDB: ============== END OF LOAD BALANCING =============== 12573.1 LDB: =============== DONE WITH MIGRATION ================ 12573.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12573.4 LDB: Largest compute 130 load 0.046620 is 15.5% of average load 0.300915 LDB: Average compute 0.010253 is 3.4% of average load 0.300915 LDB: TIME 12573.4 LOAD: AVG 0.300915 MAX 0.323841 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12573.4 LOAD: AVG 0.300915 MAX 0.323841 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12573.4 LOAD: AVG 0.300915 MAX 0.31742 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12573.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12573.4 PRESSURE: 43949000 -676.853 -372.089 315.676 -372.089 -252.135 62.1525 315.676 62.1525 -197.218 GPRESSURE: 43949000 -635.38 -173.485 271.103 -402.527 -200.011 125.217 249.339 121.09 -279.121 PRESSAVG: 43949000 -6.2103 -44.3829 27.8973 -44.3829 -1.91891 96.104 27.8973 96.104 -6.93327 GPRESSAVG: 43949000 -4.34451 -45.8484 25.3997 -45.1129 -1.99883 95.7877 29.59 94.4322 -8.26424 TIMING: 43949000 CPU: 12573.6, 0.00852359/step Wall: 12573.6, 0.00852359/step, 14.3267 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43949000 1921.4031 10313.1545 6881.6801 79.7504 -67895.7276 -618.3721 0.0000 0.0000 21915.9825 -27402.1291 309.7537 -49318.1115 -27235.9581 310.6363 -375.4019 -371.5043 310763.7025 -5.0208 -4.8692 PRESSURE: 43949500 -301.416 -145.002 23.2536 -145.002 836.614 188.043 23.2536 188.043 -25.1651 GPRESSURE: 43949500 -170.551 -84.3225 -123.026 -38.9587 713.626 16.8075 4.96631 239.583 -74.2617 PRESSAVG: 43949500 24.3888 -18.769 -61.779 -18.769 -30.7327 -49.1005 -61.779 -49.1005 8.74409 GPRESSAVG: 43949500 25.2599 -18.5079 -60.8654 -18.055 -30.0455 -49.9429 -61.3713 -47.3991 9.54093 TIMING: 43949500 CPU: 12577.9, 0.00851977/step Wall: 12577.9, 0.00851977/step, 14.3191 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43949500 1849.8583 10474.8122 6806.2714 81.5651 -67854.8735 -699.5753 0.0000 0.0000 21710.3166 -27631.6252 306.8468 -49341.9418 -27464.2244 308.9631 170.0108 156.2713 311435.9618 0.8001 1.5851 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 -96.5841 54.8311 -248.624 54.8311 -298.449 144.205 -248.624 144.205 548.996 GPRESSURE: 43950000 147.793 -132.99 -341.865 35.7675 -310.145 66.0227 -394.686 42.8912 413.423 PRESSAVG: 43950000 -9.86939 -31.3923 -76.4867 -31.3923 11.7593 -7.22335 -76.4867 -7.22335 23.8783 GPRESSAVG: 43950000 -8.73408 -32.7732 -77.971 -29.8341 9.90634 -7.77646 -74.7936 -8.89367 24.1957 TIMING: 43950000 CPU: 12582.2, 0.00860312/step Wall: 12582.2, 0.00860312/step, 14.458 hours remaining, 3850.718750 MB of memory 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 1838.4473 10300.2165 6815.7135 80.6985 -67494.7987 -832.5388 0.0000 0.0000 21968.2583 -27324.0034 310.4925 -49292.2617 -27161.4752 310.0702 51.3212 83.6906 310218.9054 8.5894 8.4560 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43950000 LDB: ============= START OF LOAD BALANCING ============== 12586.7 LDB: ============== END OF LOAD BALANCING =============== 12586.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12586.7 LDB: ============= START OF LOAD BALANCING ============== 12587.1 LDB: Largest compute 130 load 0.046081 is 15.3% of average load 0.301949 LDB: Average compute 0.010307 is 3.4% of average load 0.301949 LDB: TIME 12587.1 LOAD: AVG 0.301949 MAX 0.324529 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12587.1 LOAD: AVG 0.301949 MAX 0.324529 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12587.1 LOAD: AVG 0.301949 MAX 0.316648 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12587.1 LDB: =============== DONE WITH MIGRATION ================ 12587.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43950500 -163.05 79.5981 248.059 79.5981 202.87 -538.537 248.059 -538.537 -175.442 GPRESSURE: 43950500 39.0372 135.039 202.023 188.276 58.5466 -656.086 431.927 -306.844 -187.447 PRESSAVG: 43950500 -58.3045 43.9483 -76.7427 43.9483 55.7774 -7.82499 -76.7427 -7.82499 0.0444581 GPRESSAVG: 43950500 -58.7117 43.265 -74.7549 44.6585 57.2741 -7.42083 -76.6486 -7.87694 -0.794923 TIMING: 43950500 CPU: 12586.5, 0.00853769/step Wall: 12586.5, 0.00853769/step, 14.3469 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43950500 1824.5567 10421.2446 6840.7901 93.3653 -67927.1739 -711.2561 0.0000 0.0000 21777.0521 -27681.4212 307.7901 -49458.4734 -27517.4770 309.9536 -45.2073 -29.9543 309525.9913 -0.8276 -0.7442 PRESSURE: 43951000 335.645 145.502 529.913 145.502 -495.691 116.956 529.913 116.956 90.0784 GPRESSURE: 43951000 113.996 107.305 377.438 155.987 -352.687 127.202 549.003 -58.1664 179.335 PRESSAVG: 43951000 29.6632 -8.71357 30.6018 -8.71357 -13.344 -5.46205 30.6018 -5.46205 -1.13064 GPRESSAVG: 43951000 29.5334 -5.81671 29.2077 -8.88583 -12.1812 -4.79838 32.0312 -4.31744 -0.845347 TIMING: 43951000 CPU: 12590.7, 0.00851239/step Wall: 12590.7, 0.00851239/step, 14.3032 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43951000 1818.4170 10206.3440 6806.1404 78.0969 -67752.2621 -814.2776 0.0000 0.0000 21969.9952 -27687.5461 310.5171 -49657.5413 -27501.0082 309.6560 -23.3225 -19.7855 309353.1302 5.0628 5.5023 PRESSURE: 43951500 131.05 -404.248 -22.7161 -404.248 -355.83 686.829 -22.7161 686.829 -563.672 GPRESSURE: 43951500 46.9646 -134.856 -18.9038 -304.89 -309.438 541.188 33.4813 273.431 -582.29 PRESSAVG: 43951500 -54.006 -58.4086 -20.7793 -58.4086 20.6986 32.53 -20.7793 32.53 5.5432 GPRESSAVG: 43951500 -53.6039 -59.4465 -20.4612 -59.3102 19.146 32.4333 -19.6139 32.0106 5.71307 TIMING: 43951500 CPU: 12595, 0.00854377/step Wall: 12595, 0.00854377/step, 14.3547 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43951500 1886.3708 10248.3500 6809.6761 73.1477 -67702.7076 -839.9478 0.0000 0.0000 21949.2967 -27575.8142 310.2245 -49525.1109 -27405.0473 309.5123 -262.8171 -281.5877 310113.7767 -9.2547 -9.5816 LDB: ============= START OF LOAD BALANCING ============== 12600.4 LDB: ============== END OF LOAD BALANCING =============== 12600.4 LDB: =============== DONE WITH MIGRATION ================ 12600.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12600.7 LDB: Largest compute 2942 load 0.042811 is 14.3% of average load 0.299650 LDB: Average compute 0.010234 is 3.4% of average load 0.299650 LDB: TIME 12600.7 LOAD: AVG 0.29965 MAX 0.32395 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12600.7 LOAD: AVG 0.29965 MAX 0.32395 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12600.7 LOAD: AVG 0.29965 MAX 0.316108 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12600.7 LDB: =============== DONE WITH MIGRATION ================ 12600.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43952000 -798.541 -61.0634 -88.9517 -61.0634 -586.159 265.248 -88.9517 265.248 22.221 GPRESSURE: 43952000 -723.922 92.9957 -204.213 94.2933 -606.939 364.487 -163.381 359.914 56.1134 PRESSAVG: 43952000 -0.986203 10.3276 -35.517 10.3276 -54.6421 -14.2583 -35.517 -14.2583 2.23722 GPRESSAVG: 43952000 0.349846 8.59465 -33.1045 9.86238 -56.0933 -10.855 -36.6274 -14.9476 2.60059 TIMING: 43952000 CPU: 12599.3, 0.00853105/step Wall: 12599.3, 0.00853105/step, 14.3322 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43952000 1884.7489 10388.5493 6821.7618 93.7968 -67686.4555 -625.4345 0.0000 0.0000 21899.2897 -27223.7435 309.5177 -49123.0332 -27052.9974 310.2153 -454.1598 -424.9156 311934.9853 -17.7970 -17.7143 PRESSURE: 43952500 243.743 10.2243 65.815 10.2243 -54.9958 -43.94 65.815 -43.94 -331.545 GPRESSURE: 43952500 76.6823 10.0452 -27.4427 60.9109 -23.4182 -132.048 144.596 112.769 -237.696 PRESSAVG: 43952500 43.0612 -57.3247 -62.417 -57.3247 -8.26856 7.53651 -62.417 7.53651 8.17144 GPRESSAVG: 43952500 42.4667 -57.4429 -62.8612 -56.9654 -8.79206 4.60755 -64.4514 8.62685 8.4389 TIMING: 43952500 CPU: 12603.5, 0.00846833/step Wall: 12603.5, 0.00846833/step, 14.2256 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43952500 1827.4850 10450.5761 6859.0230 83.1552 -67479.8968 -814.4521 0.0000 0.0000 22106.7924 -26967.3172 312.4505 -49074.1096 -26792.6522 311.5090 -47.5994 -61.4772 311529.5834 14.3214 14.0379 PRESSURE: 43953000 -557.861 -71.2914 32.6148 -71.2914 -20.7599 479.981 32.6148 479.981 427.42 GPRESSURE: 43953000 -456.199 -56.427 -41.2213 -285.012 -62.6443 325.686 249.87 421.938 450.51 PRESSAVG: 43953000 105.857 -47.3875 -23.95 -47.3875 -89.3179 19.9472 -23.95 19.9472 -32.4198 GPRESSAVG: 43953000 105.614 -44.5318 -23.9102 -48.1708 -88.9582 21.1466 -24.1183 16.7469 -32.3687 TIMING: 43953000 CPU: 12607.8, 0.0085142/step Wall: 12607.8, 0.0085142/step, 14.3015 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43953000 1825.0492 10345.9653 6812.1126 80.4237 -67899.0440 -609.1258 0.0000 0.0000 22105.0087 -27339.6103 312.4253 -49444.6190 -27160.9068 311.0991 -50.4002 -22.7778 310853.1217 -5.2934 -5.2375 PRESSURE: 43953500 -171.932 38.8578 780.347 38.8578 -132.008 -166 780.347 -166 -16.1917 GPRESSURE: 43953500 -167.412 17.428 724.959 -84.0072 59.0104 -334.653 550.32 -98.3142 -137.036 PRESSAVG: 43953500 70.2354 11.8844 -34.1988 11.8844 -24.9095 -24.4213 -34.1988 -24.4213 -17.3559 GPRESSAVG: 43953500 69.0292 10.5763 -33.6072 10.6565 -23.8048 -22.9273 -35.7041 -23.8369 -17.4847 TIMING: 43953500 CPU: 12612.1, 0.00859739/step Wall: 12612.1, 0.00859739/step, 14.44 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43953500 1861.3614 10331.3895 6805.3433 76.2105 -67797.1921 -576.6406 0.0000 0.0000 21984.8409 -27314.6870 310.7269 -49299.5279 -27129.4398 309.9559 -106.7107 -81.8126 311499.8210 9.3233 9.2466 LDB: ============= START OF LOAD BALANCING ============== 12614 LDB: ============== END OF LOAD BALANCING =============== 12614 LDB: =============== DONE WITH MIGRATION ================ 12614 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12614.4 LDB: Largest compute 130 load 0.044676 is 14.9% of average load 0.299720 LDB: Average compute 0.010241 is 3.4% of average load 0.299720 LDB: TIME 12614.4 LOAD: AVG 0.29972 MAX 0.321772 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12614.4 LOAD: AVG 0.29972 MAX 0.321772 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12614.4 LOAD: AVG 0.29972 MAX 0.316106 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12614.4 LDB: =============== DONE WITH MIGRATION ================ 12614.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43954000 16.652 84.8093 -53.733 84.8093 -169.913 124.623 -53.733 124.623 -310.435 GPRESSURE: 43954000 30.6282 -60.3235 49.8428 165.663 -271.119 85.5872 -315.188 -7.38127 -218.4 PRESSAVG: 43954000 -17.8576 -9.90052 -34.8704 -9.90052 11.3188 -16.8617 -34.8704 -16.8617 -13.6144 GPRESSAVG: 43954000 -16.1975 -10.911 -36.2318 -7.58128 10.6519 -18.724 -32.8358 -15.7437 -14.8293 TIMING: 43954000 CPU: 12616.3, 0.00851305/step Wall: 12616.3, 0.00851305/step, 14.2972 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43954000 1846.9387 10474.4839 6853.6573 79.4487 -67693.7337 -819.3077 0.0000 0.0000 22031.4190 -27227.0938 311.3852 -49258.5128 -27050.0147 310.5143 -154.5655 -152.9636 310395.2593 -6.7177 -6.7917 PRESSURE: 43954500 -207.06 196.212 546.639 196.212 -348.491 -77.3944 546.639 -77.3944 64.0819 GPRESSURE: 43954500 -230.358 66.5111 627.087 185.115 -415.105 -194.035 436.503 75.0154 107.213 PRESSAVG: 43954500 8.93035 -31.8625 38.5332 -31.8625 -17.0897 -30.178 38.5332 -30.178 13.3722 GPRESSAVG: 43954500 9.04188 -31.3116 39.8641 -35.317 -18.1569 -32.6719 38.0167 -30.4525 14.1177 TIMING: 43954500 CPU: 12620.6, 0.00854591/step Wall: 12620.6, 0.00854591/step, 14.3512 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43954500 1919.8683 10397.4756 6852.2265 80.3821 -67907.6316 -642.2085 0.0000 0.0000 21944.7308 -27355.1568 310.1600 -49299.8876 -27186.2736 310.9136 -163.8229 -179.4164 309821.9733 1.7376 1.6676 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 -32.591 -29.2089 609.128 -29.2089 255.197 282.978 609.128 282.978 873.287 GPRESSURE: 43955000 -52.7298 -140.622 868.083 76.8722 304.427 324.45 430.929 390.082 853.429 PRESSAVG: 43955000 20.5183 2.8823 83.1317 2.8823 14.942 -20.1331 83.1317 -20.1331 -11.9028 GPRESSAVG: 43955000 23.0329 2.74564 84.2586 5.34635 14.9245 -18.2867 83.3691 -22.4407 -12.6149 TIMING: 43955000 CPU: 12624.9, 0.00861719/step Wall: 12624.9, 0.00861719/step, 14.4697 hours remaining, 3850.718750 MB of memory 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 1863.9155 10345.3015 6854.3862 85.5981 -67881.6921 -590.4303 0.0000 0.0000 22004.0154 -27318.9058 310.9979 -49322.9211 -27143.0814 310.8075 365.2976 368.3755 310334.3237 7.8525 8.4475 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43955000 LDB: ============= START OF LOAD BALANCING ============== 12627.7 LDB: ============== END OF LOAD BALANCING =============== 12627.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12627.7 LDB: ============= START OF LOAD BALANCING ============== 12628.1 LDB: Largest compute 130 load 0.042180 is 14.0% of average load 0.300866 LDB: Average compute 0.010275 is 3.4% of average load 0.300866 LDB: TIME 12628.1 LOAD: AVG 0.300866 MAX 0.323387 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12628.1 LOAD: AVG 0.300866 MAX 0.323387 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12628.1 LOAD: AVG 0.300866 MAX 0.317218 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12628.1 LDB: =============== DONE WITH MIGRATION ================ 12628.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43955500 21.0873 -83.3261 158.276 -83.3261 -220.599 63.0701 158.276 63.0701 32.4627 GPRESSURE: 43955500 20.1814 50.7823 374.617 -6.64002 -200.677 9.94731 -128.235 -92.1666 46.5214 PRESSAVG: 43955500 11.5787 -12.4718 80.3567 -12.4718 -5.08005 64.5993 80.3567 64.5993 6.36323 GPRESSAVG: 43955500 10.909 -10.5572 80.118 -11.9307 -4.2382 63.8934 79.4017 66.2561 8.4411 TIMING: 43955500 CPU: 12629.2, 0.00857084/step Wall: 12629.2, 0.00857084/step, 14.3907 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43955500 1857.4815 10286.9381 6820.9628 96.5684 -67694.2267 -853.1116 0.0000 0.0000 22105.5576 -27379.8300 312.4331 -49485.3876 -27200.9784 310.3270 -55.6831 -44.6581 309991.2418 4.2873 5.0373 PRESSURE: 43956000 -740.066 -114.176 267.141 -114.176 -287.366 77.6368 267.141 77.6368 -354.649 GPRESSURE: 43956000 -495.52 31.6841 228.263 97.4067 -320.076 78.2812 106.889 -10.9546 -431.006 PRESSAVG: 43956000 -26.2626 46.8588 -49.0877 46.8588 9.18583 -105.238 -49.0877 -105.238 27.2334 GPRESSAVG: 43956000 -23.0354 48.4075 -48.1139 46.5282 10.6981 -102.8 -48.4149 -107.488 25.4125 TIMING: 43956000 CPU: 12633.5, 0.00857239/step Wall: 12633.5, 0.00857239/step, 14.3921 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43956000 1859.3096 10202.4241 6855.9978 78.7063 -67488.6361 -846.3046 0.0000 0.0000 21881.3570 -27457.1459 309.2643 -49338.5029 -27281.9388 310.1915 -460.6938 -415.5340 310538.1941 3.3855 4.3584 PRESSURE: 43956500 773.66 61.4485 -132.576 61.4485 481.076 -41.1818 -132.576 -41.1818 427.963 GPRESSURE: 43956500 811.848 -77.9397 -209.555 -22.1172 486.113 -26.1599 -114.268 -70.1666 445.73 PRESSAVG: 43956500 52.3453 15.7153 -78.1526 15.7153 -3.0033 -15.0352 -78.1526 -15.0352 -1.46633 GPRESSAVG: 43956500 52.4028 15.5475 -79.1196 17.5241 -3.39057 -14.9454 -78.4231 -19.0584 -1.0076 TIMING: 43956500 CPU: 12637.8, 0.00862248/step Wall: 12637.8, 0.00862248/step, 14.475 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43956500 1835.9047 10297.4353 6840.7159 90.2652 -67796.9190 -576.3156 0.0000 0.0000 22057.1546 -27251.7588 311.7489 -49308.9134 -27075.0017 309.8430 560.9000 581.2302 309307.1882 15.9585 16.0015 LDB: ============= START OF LOAD BALANCING ============== 12641.5 LDB: ============== END OF LOAD BALANCING =============== 12641.5 LDB: =============== DONE WITH MIGRATION ================ 12641.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12641.8 LDB: Largest compute 1150 load 0.041693 is 13.9% of average load 0.300614 LDB: Average compute 0.010286 is 3.4% of average load 0.300614 LDB: TIME 12641.8 LOAD: AVG 0.300614 MAX 0.327201 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12641.8 LOAD: AVG 0.300614 MAX 0.327201 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12641.8 LOAD: AVG 0.300614 MAX 0.317108 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12641.8 LDB: =============== DONE WITH MIGRATION ================ 12641.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43957000 -284.144 -63.6966 -48.3675 -63.6966 220.091 -44.1163 -48.3675 -44.1163 -370.618 GPRESSURE: 43957000 -223.656 85.5185 -45.7635 -31.1405 109.604 63.8085 -61.7223 -101.014 -325.769 PRESSAVG: 43957000 -10.899 12.258 49.7902 12.258 -2.96955 -56.6277 49.7902 -56.6277 -13.0159 GPRESSAVG: 43957000 -10.212 13.0617 49.6788 10.3694 -0.727005 -57.5251 49.1993 -56.3354 -13.8032 TIMING: 43957000 CPU: 12642.1, 0.00858126/step Wall: 12642.1, 0.00858126/step, 14.4046 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43957000 1895.2907 10246.7661 6875.4902 80.0696 -67707.6004 -804.8996 0.0000 0.0000 22138.0921 -27276.7912 312.8929 -49414.8833 -27097.2476 310.2446 -144.8906 -146.6072 310921.7797 -8.9615 -8.2474 PRESSURE: 43957500 787.386 -61.7507 1.24494 -61.7507 498.493 -213.298 1.24494 -213.298 -86.512 GPRESSURE: 43957500 924.264 -25.8475 89.6036 -96.1515 543.182 -227.276 -232.621 0.13967 -201.986 PRESSAVG: 43957500 1.43624 4.35564 13.3016 4.35564 -27.9018 75.0997 13.3016 75.0997 -33.3024 GPRESSAVG: 43957500 1.39265 4.58692 13.4694 6.45978 -28.8285 75.2273 12.6378 73.9857 -33.1606 TIMING: 43957500 CPU: 12646.3, 0.00853222/step Wall: 12646.3, 0.00853222/step, 14.3211 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43957500 1906.9662 10247.3827 6899.3158 92.8797 -67739.4291 -641.4467 0.0000 0.0000 21743.5512 -27490.7801 307.3166 -49234.3313 -27325.9575 310.1135 399.7890 421.8199 309690.0709 -19.9227 -20.1988 PRESSURE: 43958000 80.4553 73.3461 324.267 73.3461 338.869 -249.789 324.267 -249.789 -129.57 GPRESSURE: 43958000 217.157 -252.2 265.622 205.274 344.317 -295.655 194.846 -70.2356 -242.668 PRESSAVG: 43958000 -10.5888 10.9819 7.5168 10.9819 17.241 -33.2176 7.5168 -33.2176 6.24338 GPRESSAVG: 43958000 -9.71047 10.6864 8.298 11.5234 17.1178 -33.1418 6.81429 -32.9126 7.38439 TIMING: 43958000 CPU: 12650.6, 0.00855541/step Wall: 12650.6, 0.00855541/step, 14.3588 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43958000 1876.2989 10372.7496 6889.0216 84.2220 -67609.1196 -754.5081 0.0000 0.0000 21800.2378 -27341.0979 308.1178 -49141.3356 -27176.6645 309.9898 96.5849 106.2686 309654.7018 4.2985 4.9306 LDB: ============= START OF LOAD BALANCING ============== 12655.2 LDB: ============== END OF LOAD BALANCING =============== 12655.2 LDB: =============== DONE WITH MIGRATION ================ 12655.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12655.5 LDB: Largest compute 130 load 0.043662 is 14.5% of average load 0.301327 LDB: Average compute 0.010249 is 3.4% of average load 0.301327 LDB: TIME 12655.5 LOAD: AVG 0.301327 MAX 0.329647 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12655.5 LOAD: AVG 0.301327 MAX 0.329647 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12655.5 LOAD: AVG 0.301327 MAX 0.31785 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12655.5 LDB: =============== DONE WITH MIGRATION ================ 12655.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43958500 201.791 -111.243 13.4879 -111.243 526.38 -54.4568 13.4879 -54.4568 195.819 GPRESSURE: 43958500 193.61 -23.0328 -45.238 -86.7658 479.741 -142.836 -52.9065 26.4864 319.009 PRESSAVG: 43958500 30.9639 21.278 13.2263 21.278 -27.7963 14.1215 13.2263 14.1215 0.507088 GPRESSAVG: 43958500 30.7358 23.1562 12.9476 20.8587 -30.3204 13.2532 14.1926 15.9348 1.41372 TIMING: 43958500 CPU: 12654.9, 0.00857628/step Wall: 12654.9, 0.00857628/step, 14.3927 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43958500 1842.2192 10308.4959 6826.5016 69.9348 -67548.8146 -789.1745 0.0000 0.0000 21892.4718 -27398.3658 309.4214 -49290.8376 -27217.2773 309.4985 307.9965 330.7865 310574.1515 1.2249 0.6097 PRESSURE: 43959000 -256.812 125.265 5.36693 125.265 176.309 -163.417 5.36693 -163.417 -84.7518 GPRESSURE: 43959000 -164.474 257.447 -21.4109 62.3008 34.6774 -112.586 31.081 -235.528 55.9551 PRESSAVG: 43959000 -49.7064 15.0267 20.3104 15.0267 25.2836 -2.28222 20.3104 -2.28222 10.2603 GPRESSAVG: 43959000 -50.3791 15.7011 17.9457 13.344 25.7976 -3.75725 21.1971 -1.06979 11.2338 TIMING: 43959000 CPU: 12659.2, 0.00853538/step Wall: 12659.2, 0.00853538/step, 14.3228 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43959000 1867.8987 10531.9913 6916.5779 79.9313 -67770.4598 -753.0797 0.0000 0.0000 21823.2912 -27303.8491 308.4436 -49127.1403 -27142.4676 309.5840 -55.0849 -24.6137 310036.4309 -4.7209 -4.4492 PRESSURE: 43959500 445.392 197.75 -32.315 197.75 111.185 173.165 -32.315 173.165 -38.0238 GPRESSURE: 43959500 393.964 75.1028 -54.1968 249.916 91.7147 305.125 97.1656 299.284 16.8236 PRESSAVG: 43959500 6.48683 -23.0457 -14.6104 -23.0457 -51.359 -14.6055 -14.6104 -14.6055 21.059 GPRESSAVG: 43959500 7.64999 -25.3671 -14.6256 -23.9119 -50.086 -16.2183 -16.2281 -12.8885 21.5808 TIMING: 43959500 CPU: 12663.4, 0.00853943/step Wall: 12663.4, 0.00853943/step, 14.3285 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43959500 1814.5693 10277.9233 6853.7934 78.6889 -67502.9242 -675.0401 0.0000 0.0000 21816.3634 -27336.6259 308.3457 -49152.9893 -27153.4861 309.9091 172.8509 167.5007 310656.4730 -7.9377 -6.9517 LDB: ============= START OF LOAD BALANCING ============== 12668.8 LDB: ============== END OF LOAD BALANCING =============== 12668.8 LDB: =============== DONE WITH MIGRATION ================ 12668.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12669.2 LDB: Largest compute 1532 load 0.044231 is 14.7% of average load 0.301676 LDB: Average compute 0.010276 is 3.4% of average load 0.301676 LDB: TIME 12669.2 LOAD: AVG 0.301676 MAX 0.325763 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12669.2 LOAD: AVG 0.301676 MAX 0.325763 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12669.2 LOAD: AVG 0.301676 MAX 0.31809 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12669.2 LDB: =============== DONE WITH MIGRATION ================ 12669.2 Info: useSync: 1 useProxySync: 0 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 50.6389 48.4438 208.506 48.4438 381.409 229.126 208.506 229.126 -280.421 GPRESSURE: 43960000 213.559 -94.3145 241.883 141.201 287.505 222.692 129.733 -44.1846 -298.998 PRESSAVG: 43960000 4.6834 14.8574 3.63922 14.8574 41.7572 26.0685 3.63922 26.0685 3.49413 GPRESSAVG: 43960000 3.95527 17.8463 4.25129 16.3242 41.3604 26.0114 2.0669 26.8214 3.56634 TIMING: 43960000 CPU: 12667.7, 0.00860671/step Wall: 12667.7, 0.00860671/step, 14.4401 hours remaining, 3850.718750 MB of memory 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 1861.5707 10307.5633 6824.5957 70.6200 -67865.1145 -690.4778 0.0000 0.0000 21947.5212 -27543.7214 310.1994 -49491.2426 -27365.0004 309.7506 50.5423 67.3554 309510.9118 16.6449 16.2940 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43960000 PRESSURE: 43960500 -52.4354 -12.0958 15.5558 -12.0958 -659.453 -520.745 15.5558 -520.745 -16.6818 GPRESSURE: 43960500 133.133 -45.559 9.86192 -116.15 -720.484 -350.517 33.5741 -340.114 -118.15 PRESSAVG: 43960500 58.0205 52.2035 -68.0473 52.2035 -55.084 -30.7437 -68.0473 -30.7437 -18.9436 GPRESSAVG: 43960500 58.0393 52.5286 -68.4925 53.4224 -54.0417 -32.2357 -68.3182 -32.2538 -19.6024 TIMING: 43960500 CPU: 12672, 0.00850265/step Wall: 12672, 0.00850265/step, 14.2644 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43960500 1925.7051 10387.8763 6779.3996 96.9653 -67863.3599 -634.3685 0.0000 0.0000 21838.9209 -27468.8612 308.6645 -49307.7821 -27293.8717 308.9896 -242.8568 -235.1671 310138.3701 -5.3357 -5.2016 PRESSURE: 43961000 -344.492 -123.536 -37.0671 -123.536 -225.476 242.067 -37.0671 242.067 105.226 GPRESSURE: 43961000 -356.945 -95.2431 52.4167 -224.783 -193.595 146.722 30.4581 264.091 78.536 PRESSAVG: 43961000 -34.7211 0.709858 39.6578 0.709858 11.3535 -23.8054 39.6578 -23.8054 16.0918 GPRESSAVG: 43961000 -35.373 0.705244 40.3078 -2.02776 9.90076 -26.6348 41.1292 -23.9364 17.1017 TIMING: 43961000 CPU: 12676.2, 0.00845855/step Wall: 12676.2, 0.00845855/step, 14.1892 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43961000 1904.4976 10417.4903 6861.9272 83.6951 -67641.0761 -716.9035 0.0000 0.0000 21945.6040 -27144.7655 310.1723 -49090.3695 -26980.6669 310.4327 -154.9140 -157.3347 310894.2900 -2.4253 -2.7902 PRESSURE: 43961500 -209.564 -38.1469 -88.9295 -38.1469 257.044 25.4479 -88.9295 25.4479 -122.459 GPRESSURE: 43961500 -308.046 -78.9267 76.9387 94.774 312.07 119.03 -128.977 24.2662 -45.4177 PRESSAVG: 43961500 -27.1593 -38.2157 -19.2105 -38.2157 63.4959 54.95 -19.2105 54.95 -31.2118 GPRESSAVG: 43961500 -26.9585 -38.9275 -17.7147 -40.4278 63.3161 55.3955 -19.4306 53.8089 -33.1101 TIMING: 43961500 CPU: 12680.5, 0.00847189/step Wall: 12680.5, 0.00847189/step, 14.2104 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43961500 1909.5649 10471.1996 6811.6432 87.2375 -67572.4486 -831.1308 0.0000 0.0000 22077.1683 -27046.7659 312.0318 -49123.9342 -26877.1069 311.5974 -24.9929 -13.7979 311653.5420 1.7083 1.0825 LDB: ============= START OF LOAD BALANCING ============== 12682.4 LDB: ============== END OF LOAD BALANCING =============== 12682.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12682.4 LDB: ============= START OF LOAD BALANCING ============== 12682.8 LDB: Largest compute 98 load 0.044004 is 14.6% of average load 0.300997 LDB: Average compute 0.010252 is 3.4% of average load 0.300997 LDB: TIME 12682.8 LOAD: AVG 0.300997 MAX 0.3255 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12682.8 LOAD: AVG 0.300997 MAX 0.3255 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12682.8 LOAD: AVG 0.300997 MAX 0.317477 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12682.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12682.8 PRESSURE: 43962000 866.13 221.158 -309.967 221.158 564.388 67.5433 -309.967 67.5433 531.009 GPRESSURE: 43962000 665.246 306.209 -191.947 59.2376 724.548 -111.317 -38.0036 -176.997 625.718 PRESSAVG: 43962000 -16.4953 -33.5159 -54.5017 -33.5159 29.1181 59.0183 -54.5017 59.0183 30.7055 GPRESSAVG: 43962000 -16.6497 -30.2006 -54.3244 -33.8849 27.0662 59.3442 -55.2041 59.2874 30.2992 TIMING: 43962000 CPU: 12684.7, 0.00854134/step Wall: 12684.7, 0.00854134/step, 14.3257 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43962000 1838.9391 10274.7745 6866.8785 86.9623 -67934.3873 -435.1971 0.0000 0.0000 22136.6937 -27165.3363 312.8731 -49302.0300 -26996.1053 311.1213 653.8421 671.8373 310750.1168 14.4428 13.5719 PRESSURE: 43962500 118.772 -229.378 68.2828 -229.378 -423.484 -66.7727 68.2828 -66.7727 -254.721 GPRESSURE: 43962500 19.1144 -134.014 130.525 -439.204 -343.281 -121.816 8.28481 -21.0344 -177.754 PRESSAVG: 43962500 -67.1541 -25.8167 69.2855 -25.8167 69.813 13.6587 69.2855 13.6587 -4.89484 GPRESSAVG: 43962500 -68.9826 -27.8819 69.6383 -24.899 70.5807 13.0486 68.9769 13.9698 -4.20412 TIMING: 43962500 CPU: 12689, 0.0085191/step Wall: 12689, 0.0085191/step, 14.2872 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43962500 1838.3549 10365.8495 6835.5602 86.5747 -67578.5553 -762.4916 0.0000 0.0000 21967.5999 -27247.1077 310.4832 -49214.7076 -27076.3139 310.6197 -186.4776 -167.3069 309838.3407 -0.7453 -0.8687 PRESSURE: 43963000 361.948 18.0901 14.8473 18.0901 119.379 -89.6455 14.8473 -89.6455 401.282 GPRESSURE: 43963000 258.065 -15.8604 -97.5075 86.0611 166.787 -79.0764 -168.886 -126.832 474.662 PRESSAVG: 43963000 22.4986 -86.2979 51.3027 -86.2979 -16.6458 7.72549 51.3027 7.72549 3.16871 GPRESSAVG: 43963000 22.1113 -83.1034 50.0062 -87.7407 -17.3206 6.33918 50.2118 9.39278 1.16584 TIMING: 43963000 CPU: 12693.2, 0.00850681/step Wall: 12693.2, 0.00850681/step, 14.2654 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43963000 1847.4731 10262.0746 6849.1075 86.4930 -67635.1576 -590.4954 0.0000 0.0000 22041.3817 -27139.1231 311.5260 -49180.5048 -26964.9630 311.1325 294.2029 299.8382 310534.5522 3.0072 1.9855 LDB: ============= START OF LOAD BALANCING ============== 12696.1 LDB: ============== END OF LOAD BALANCING =============== 12696.1 LDB: =============== DONE WITH MIGRATION ================ 12696.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12696.4 LDB: Largest compute 3238 load 0.042931 is 14.3% of average load 0.300759 LDB: Average compute 0.010232 is 3.4% of average load 0.300759 LDB: TIME 12696.4 LOAD: AVG 0.300759 MAX 0.324791 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12696.4 LOAD: AVG 0.300759 MAX 0.324791 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12696.4 LOAD: AVG 0.300759 MAX 0.317085 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12696.4 LDB: =============== DONE WITH MIGRATION ================ 12696.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43963500 -30.7175 318.002 55.5576 318.002 249.201 -164.113 55.5576 -164.113 -908.202 GPRESSURE: 43963500 -93.9332 268.813 134.989 256.58 244.219 -207.686 246.753 -220.757 -869.621 PRESSAVG: 43963500 15.4758 -40.2044 -27.183 -40.2044 -0.461722 -22.3965 -27.183 -22.3965 13.7799 GPRESSAVG: 43963500 14.7265 -39.7918 -26.3056 -40.5745 -0.260506 -24.5824 -28.7686 -20.6471 14.2341 TIMING: 43963500 CPU: 12697.5, 0.00851082/step Wall: 12697.5, 0.00851081/step, 14.271 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43963500 1894.5489 10336.9164 6865.0881 77.2346 -67706.4133 -691.3048 0.0000 0.0000 22153.3373 -27070.5929 313.1084 -49223.9302 -26893.4820 310.7689 -229.9062 -239.7785 310636.4357 9.5980 9.5667 PRESSURE: 43964000 52.653 -405.652 -169.753 -405.652 42.6035 -532.756 -169.753 -532.756 -905.166 GPRESSURE: 43964000 23.2728 -229.532 -243.217 -356.044 -6.26218 -529.172 -105.753 -386.709 -742.701 PRESSAVG: 43964000 -47.1864 11.2739 -37.2006 11.2739 96.0815 -45.8728 -37.2006 -45.8728 13.4232 GPRESSAVG: 43964000 -44.6889 11.0455 -36.9785 12.1382 94.8093 -44.8936 -33.9153 -46.0776 12.8011 TIMING: 43964000 CPU: 12701.7, 0.00850486/step Wall: 12701.7, 0.00850486/step, 14.2598 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43964000 1837.6993 10325.5706 6850.6401 75.9664 -67452.8685 -823.1468 0.0000 0.0000 22012.0774 -27174.0615 311.1118 -49186.1389 -26996.5919 312.2124 -269.9698 -241.8967 310371.2831 20.7728 20.9739 PRESSURE: 43964500 108.092 -139.11 -140.835 -139.11 32.4446 -563.919 -140.835 -563.919 102.755 GPRESSURE: 43964500 -98.4161 -136.59 -76.0737 -329.693 43.2595 -466.728 -59.2821 -414.828 338.997 PRESSAVG: 43964500 -60.1725 -25.9605 -42.4203 -25.9605 59.0004 -23.9386 -42.4203 -23.9386 9.41592 GPRESSAVG: 43964500 -59.6486 -28.1282 -44.2945 -25.3258 59.865 -23.3274 -43.1053 -22.9696 9.55849 TIMING: 43964500 CPU: 12706, 0.00848035/step Wall: 12706, 0.00848035/step, 14.2175 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43964500 1825.5350 10340.2922 6811.4626 71.5330 -67857.3636 -642.4705 0.0000 0.0000 21981.9402 -27469.0713 310.6859 -49451.0114 -27293.6043 309.7482 81.0969 94.6135 309981.2791 2.7479 3.2583 LDB: ============= START OF LOAD BALANCING ============== 12709.7 LDB: ============== END OF LOAD BALANCING =============== 12709.7 LDB: =============== DONE WITH MIGRATION ================ 12709.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12710 LDB: Largest compute 130 load 0.042271 is 14.1% of average load 0.300171 LDB: Average compute 0.010244 is 3.4% of average load 0.300171 LDB: TIME 12710 LOAD: AVG 0.300171 MAX 0.33036 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12710 LOAD: AVG 0.300171 MAX 0.33036 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12710 LOAD: AVG 0.300171 MAX 0.316601 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12710 LDB: =============== DONE WITH MIGRATION ================ 12710 Info: useSync: 1 useProxySync: 0 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 72.1046 -306.953 386.523 -306.953 -334.108 7.10272 386.523 7.10272 166.434 GPRESSURE: 43965000 26.8732 35.3756 318.379 -265.242 -340.521 5.02824 281.506 276.547 237.44 PRESSAVG: 43965000 -30.4521 12.9272 15.2414 12.9272 9.5683 -79.8104 15.2414 -79.8104 -6.15946 GPRESSAVG: 43965000 -32.8 11.22 14.4704 10.1574 8.73082 -77.6713 16.4376 -81.876 -4.828 TIMING: 43965000 CPU: 12710.3, 0.00856407/step Wall: 12710.3, 0.00856407/step, 14.3567 hours remaining, 3850.718750 MB of memory 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 1854.3259 10387.5527 6895.3387 86.6372 -68039.7017 -570.4307 0.0000 0.0000 21744.2375 -27642.0404 307.3263 -49386.2779 -27470.3232 309.4940 -31.8565 -25.4023 310482.7360 -9.0144 -9.6324 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43965000 PRESSURE: 43965500 145.487 -17.3483 30.257 -17.3483 643.707 287.799 30.257 287.799 348.164 GPRESSURE: 43965500 296.292 28.927 70.1549 -31.3627 510.385 364.042 110.166 228.342 391.831 PRESSAVG: 43965500 -101.123 12.4358 -18.8879 12.4358 83.9524 -30.763 -18.8879 -30.763 30.7985 GPRESSAVG: 43965500 -99.9781 12.7493 -17.785 12.9199 84.9466 -30.7294 -20.2022 -31.4144 28.9698 TIMING: 43965500 CPU: 12714.5, 0.00849724/step Wall: 12714.5, 0.00849724/step, 14.2435 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43965500 1883.1266 10330.6532 6859.9351 82.0757 -68043.7217 -567.6762 0.0000 0.0000 21809.4713 -27646.1360 308.2483 -49455.6073 -27476.4393 308.3968 379.1193 399.5024 308295.5559 4.5427 4.6461 PRESSURE: 43966000 365.446 111.135 -435.524 111.135 655.241 -167.047 -435.524 -167.047 -85.5609 GPRESSURE: 43966000 392.814 -14.3223 -515.99 113.945 582.359 -304.873 -179.062 -45.896 64.6254 PRESSAVG: 43966000 -43.6414 -1.47275 -37.2767 -1.47275 17.0414 -85.6754 -37.2767 -85.6754 0.839977 GPRESSAVG: 43966000 -43.2952 -3.0417 -38.3314 -0.863783 18.5429 -86.7978 -36.5475 -84.2026 1.16551 TIMING: 43966000 CPU: 12718.8, 0.00851951/step Wall: 12718.8, 0.00851951/step, 14.2796 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43966000 1862.3167 10338.9329 6819.9202 77.4947 -67962.4673 -759.6341 0.0000 0.0000 21845.6374 -27777.7995 308.7594 -49623.4369 -27604.2859 309.1706 311.7087 346.5992 308718.1919 -8.5867 -7.8623 LDB: ============= START OF LOAD BALANCING ============== 12723.3 LDB: ============== END OF LOAD BALANCING =============== 12723.3 LDB: =============== DONE WITH MIGRATION ================ 12723.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12723.7 LDB: Largest compute 130 load 0.042723 is 14.2% of average load 0.300055 LDB: Average compute 0.010263 is 3.4% of average load 0.300055 LDB: TIME 12723.7 LOAD: AVG 0.300055 MAX 0.320308 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12723.7 LOAD: AVG 0.300055 MAX 0.320308 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12723.7 LOAD: AVG 0.300055 MAX 0.316513 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12723.7 LDB: =============== DONE WITH MIGRATION ================ 12723.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43966500 3.88812 8.75072 -160.635 8.75072 -151.826 -560.658 -160.635 -560.658 312.186 GPRESSURE: 43966500 15.798 53.34 -90.9019 -140.191 27.5681 -476.985 -233.356 -704.437 258.335 PRESSAVG: 43966500 52.3048 -7.16551 -7.67813 -7.16551 -43.0579 -74.2912 -7.67813 -74.2912 7.78111 GPRESSAVG: 43966500 53.1197 -6.20345 -7.39996 -9.19373 -40.5405 -74.2866 -9.28742 -76.1314 7.97383 TIMING: 43966500 CPU: 12723.1, 0.00857292/step Wall: 12723.1, 0.00857292/step, 14.368 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43966500 1848.3259 10363.4072 6801.7719 75.7354 -67692.6804 -724.3391 0.0000 0.0000 21949.5277 -27378.2514 310.2278 -49327.7791 -27214.8199 309.6468 54.7492 100.5671 311189.6012 5.6760 6.8510 PRESSURE: 43967000 74.1455 -352.371 -15.2942 -352.371 42.0768 -432.512 -15.2942 -432.512 421.87 GPRESSURE: 43967000 313.592 -264.825 -150.304 -354.494 47.3103 -319.159 -96.1289 -353.484 230.239 PRESSAVG: 43967000 -10.2431 -104.381 16.1643 -104.381 -22.2521 -23.5244 16.1643 -23.5244 30.7441 GPRESSAVG: 43967000 -9.07132 -104.199 16.0132 -101.192 -23.1723 -22.9223 17.5492 -24.6206 31.236 TIMING: 43967000 CPU: 12727.3, 0.00846397/step Wall: 12727.3, 0.00846397/step, 14.1842 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43967000 1904.8358 10196.6392 6826.6203 95.9073 -67986.7979 -537.4549 0.0000 0.0000 22022.1616 -27478.0885 311.2544 -49500.2502 -27297.0477 310.4326 179.3641 197.0472 309721.5661 -0.5837 -0.3359 PRESSURE: 43967500 7.5073 214.18 -280.799 214.18 -481.67 8.48279 -280.799 8.48279 -186.452 GPRESSURE: 43967500 125.928 206.018 -156.519 325.835 -526.761 -77.8723 -192.418 -63.9655 -253.981 PRESSAVG: 43967500 8.22692 15.6141 -35.752 15.6141 52.8918 -21.9505 -35.752 -21.9505 5.02513 GPRESSAVG: 43967500 5.42605 14.2411 -31.9477 12.9764 53.2043 -22.6035 -37.2279 -21.1148 5.62876 TIMING: 43967500 CPU: 12731.5, 0.00848719/step Wall: 12731.5, 0.00848719/step, 14.2219 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43967500 1941.2229 10498.7108 6848.6309 86.9061 -67876.6008 -758.6749 0.0000 0.0000 22025.9380 -27233.8671 311.3077 -49259.8051 -27063.6911 311.0347 -220.2051 -218.2715 310224.5805 22.0479 21.4197 LDB: ============= START OF LOAD BALANCING ============== 12736.9 LDB: ============== END OF LOAD BALANCING =============== 12736.9 LDB: =============== DONE WITH MIGRATION ================ 12736.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12737.3 LDB: Largest compute 130 load 0.046798 is 15.5% of average load 0.301095 LDB: Average compute 0.010273 is 3.4% of average load 0.301095 LDB: TIME 12737.3 LOAD: AVG 0.301095 MAX 0.324203 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12737.3 LOAD: AVG 0.301095 MAX 0.324203 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12737.3 LOAD: AVG 0.301095 MAX 0.317452 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12737.3 LDB: =============== DONE WITH MIGRATION ================ 12737.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43968000 245.313 -440.523 -130.825 -440.523 116.066 -16.7429 -130.825 -16.7429 296.585 GPRESSURE: 43968000 188.243 -279.903 -166.102 -310.412 250.222 -3.36151 -130.48 6.67385 236.817 PRESSAVG: 43968000 12.487 -84.7735 28.6056 -84.7735 -27.1694 27.2847 28.6056 27.2847 -5.97117 GPRESSAVG: 43968000 13.4864 -86.5296 29.2839 -85.0766 -25.4579 24.6157 29.2054 27.0203 -6.8505 TIMING: 43968000 CPU: 12735.8, 0.0085691/step Wall: 12735.8, 0.00856909/step, 14.358 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43968000 1834.5742 10394.1929 6853.2275 87.9934 -67932.4172 -627.1896 0.0000 0.0000 22062.1025 -27327.5164 311.8189 -49389.6189 -27151.7723 310.1779 219.3214 225.0939 310239.3764 -6.8845 -6.2740 PRESSURE: 43968500 197.372 152.054 -166.035 152.054 204.561 -146.033 -166.035 -146.033 -228.627 GPRESSURE: 43968500 143.699 66.2384 -206.336 146.42 188.089 -209.449 -262.887 -242.9 -72.7629 PRESSAVG: 43968500 -49.6875 -74.9095 -76.2298 -74.9095 36.8141 92.2546 -76.2298 92.2546 -3.49025 GPRESSAVG: 43968500 -53.4436 -73.803 -76.603 -74.5501 35.5701 92.0472 -75.995 91.9567 -4.33191 TIMING: 43968500 CPU: 12740.1, 0.00847415/step Wall: 12740.1, 0.00847416/step, 14.1977 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43968500 1884.8824 10387.8105 6851.9542 91.8962 -67637.2593 -768.2437 0.0000 0.0000 22022.8000 -27166.1598 311.2634 -49188.9598 -26990.6124 310.3124 57.7689 86.3415 309856.9400 -5.4546 -7.4018 PRESSURE: 43969000 232.436 283.377 -300.064 283.377 550.745 81.3093 -300.064 81.3093 550.505 GPRESSURE: 43969000 371.932 293.737 -365.269 357.695 440.888 197.864 -255.472 17.9821 552.275 PRESSAVG: 43969000 -9.37335 -24.1795 -47.1026 -24.1795 -14.868 12.1531 -47.1026 12.1531 -0.21257 GPRESSAVG: 43969000 -9.28337 -23.0498 -48.2354 -24.5429 -16.1197 12.0793 -48.4123 12.7377 -0.643172 TIMING: 43969000 CPU: 12744.3, 0.00845677/step Wall: 12744.3, 0.00845677/step, 14.1674 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43969000 1815.8994 10209.8176 6806.2882 86.0226 -67883.1039 -436.0164 0.0000 0.0000 21995.4178 -27405.6746 310.8764 -49401.0925 -27228.3653 310.3441 444.5623 455.0316 309302.7384 -8.1513 -8.6821 PRESSURE: 43969500 134.363 -86.2511 -22.7821 -86.2511 59.4414 220.489 -22.7821 220.489 376.935 GPRESSURE: 43969500 167.959 -233.711 30.8909 -145.75 118.755 288.793 -104.123 31.9362 350.573 PRESSAVG: 43969500 24.4105 11.3298 -73.8027 11.3298 16.5773 30.7805 -73.8027 30.7805 -21.5332 GPRESSAVG: 43969500 25.7254 12.7277 -70.1608 10.2517 16.6179 30.3489 -76.5231 32.3198 -23.6735 TIMING: 43969500 CPU: 12748.5, 0.00846592/step Wall: 12748.5, 0.00846592/step, 14.1816 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43969500 1834.7100 10282.9056 6907.7018 90.7667 -67572.4848 -794.1466 0.0000 0.0000 21950.0260 -27300.5213 310.2348 -49250.5473 -27125.4620 309.7410 190.2464 212.4290 310410.7137 6.4849 6.2233 LDB: ============= START OF LOAD BALANCING ============== 12750.5 LDB: ============== END OF LOAD BALANCING =============== 12750.5 LDB: =============== DONE WITH MIGRATION ================ 12750.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12750.8 LDB: Largest compute 130 load 0.046542 is 15.5% of average load 0.300798 LDB: Average compute 0.010297 is 3.4% of average load 0.300798 LDB: TIME 12750.8 LOAD: AVG 0.300798 MAX 0.324743 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12750.8 LOAD: AVG 0.300798 MAX 0.324743 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12750.8 LOAD: AVG 0.300798 MAX 0.317117 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12750.8 LDB: =============== DONE WITH MIGRATION ================ 12750.9 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 43970000 496.703 -175.479 85.376 -175.479 385.947 196.33 85.376 196.33 -190.623 GPRESSURE: 43970000 447.805 -239.356 285.52 -241.331 312.001 1.31466 -13.9955 47.6882 -4.95722 PRESSAVG: 43970000 76.5306 -95.8499 -43.7076 -95.8499 -46.7741 77.9496 -43.7076 77.9496 10.9693 GPRESSAVG: 43970000 75.7252 -95.9593 -43.7142 -96.8626 -47.0989 76.7081 -44.4792 77.1735 10.708 TIMING: 43970000 CPU: 12752.8, 0.0085278/step Wall: 12752.8, 0.0085278/step, 14.2841 hours remaining, 3850.718750 MB of memory 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 1869.1153 10381.9885 6867.2175 75.5848 -67591.1986 -700.0803 0.0000 0.0000 21891.8567 -27205.5161 309.4127 -49097.3728 -27037.6579 310.1458 230.6753 251.6161 310069.9181 13.5753 13.1114 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43970000 PRESSURE: 43970500 -138.815 -25.9426 102.25 -25.9426 343.975 -217.913 102.25 -217.913 -29.7666 GPRESSURE: 43970500 -186.823 -50.9034 6.27853 -16.0802 276.686 -22.2876 11.3194 -228.54 149.323 PRESSAVG: 43970500 -7.71246 69.7172 -0.123986 69.7172 -23.8568 -5.29686 -0.123986 -5.29686 20.5935 GPRESSAVG: 43970500 -7.22266 69.6242 -3.38075 70.2166 -24.7552 -5.08143 1.11788 -4.63952 19.9709 TIMING: 43970500 CPU: 12757, 0.00851154/step Wall: 12757, 0.00851154/step, 14.2557 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43970500 1831.5768 10438.0265 6807.5563 83.9985 -67623.4842 -877.3990 0.0000 0.0000 22030.6223 -27309.1027 311.3739 -49339.7250 -27133.5140 310.9336 58.4645 79.7285 310165.7173 -3.6586 -4.0023 PRESSURE: 43971000 -109.555 11.8123 -85.4454 11.8123 -667.275 435.163 -85.4454 435.163 -291.912 GPRESSURE: 43971000 -117.285 84.7567 -48.4569 55.5889 -694.444 307.817 -157.344 362.198 -204.765 PRESSAVG: 43971000 37.6561 25.5453 -0.497046 25.5453 16.0916 -20.0939 -0.497046 -20.0939 -31.3584 GPRESSAVG: 43971000 35.8645 25.4051 -1.76299 28.1638 15.9557 -21.7062 -2.54526 -20.0937 -29.5729 TIMING: 43971000 CPU: 12761.3, 0.00852431/step Wall: 12761.3, 0.00852431/step, 14.2759 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43971000 1857.7354 10262.0342 6892.0685 72.8901 -67543.2231 -907.1850 0.0000 0.0000 21848.2759 -27517.4040 308.7967 -49365.6799 -27339.1203 310.3446 -356.2473 -338.8313 310240.4387 7.4631 7.4158 LDB: ============= START OF LOAD BALANCING ============== 12764.1 LDB: ============== END OF LOAD BALANCING =============== 12764.1 LDB: =============== DONE WITH MIGRATION ================ 12764.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12764.5 LDB: Largest compute 3055 load 0.043548 is 14.4% of average load 0.302800 LDB: Average compute 0.010338 is 3.4% of average load 0.302800 LDB: TIME 12764.5 LOAD: AVG 0.3028 MAX 0.322819 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12764.5 LOAD: AVG 0.3028 MAX 0.322819 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12764.5 LOAD: AVG 0.3028 MAX 0.319451 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12764.5 LDB: =============== DONE WITH MIGRATION ================ 12764.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43971500 -296.224 188.031 214.931 188.031 148.802 362.777 214.931 362.777 -28.4128 GPRESSURE: 43971500 87.597 156.654 97.1791 229.855 89.9243 480.037 -63.8068 178.815 -216.56 PRESSAVG: 43971500 -13.841 84.4886 -77.4709 84.4886 31.4825 35.6337 -77.4709 35.6337 1.7862 GPRESSAVG: 43971500 -15.808 82.9889 -78.0744 82.5134 31.3295 36.7391 -76.3371 34.2567 1.4267 TIMING: 43971500 CPU: 12765.6, 0.00853688/step Wall: 12765.6, 0.00853688/step, 14.2957 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43971500 1920.8144 10392.5531 6846.3103 85.4288 -67690.6351 -748.4022 0.0000 0.0000 21921.2754 -27272.6552 309.8285 -49193.9306 -27101.9635 309.8002 -58.6116 -13.0128 309954.3345 6.4759 5.6494 PRESSURE: 43972000 525.231 -104.225 -249.175 -104.225 -218.939 -157.747 -249.175 -157.747 -491.672 GPRESSURE: 43972000 322.061 -248.419 -235.093 -267.489 -177.877 -133.517 -138.087 -319.366 -374.628 PRESSAVG: 43972000 8.56097 24.7698 -57.4903 24.7698 -67.8137 -24.1311 -57.4903 -24.1311 4.42001 GPRESSAVG: 43972000 8.93239 24.9371 -59.6809 24.2074 -67.9864 -25.6552 -55.9832 -22.6274 4.70168 TIMING: 43972000 CPU: 12769.8, 0.00845999/step Wall: 12769.8, 0.00845998/step, 14.1658 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43972000 1871.6530 10308.5629 6852.1705 85.0868 -67735.2029 -783.4632 0.0000 0.0000 21926.9932 -27474.1998 309.9093 -49401.1930 -27306.4538 310.6342 -61.7933 -76.8145 311058.2803 -18.2776 -18.1174 PRESSURE: 43972500 317.265 165.726 107.949 165.726 181.205 -177.882 107.949 -177.882 485.215 GPRESSURE: 43972500 398.168 221.006 24.5165 197.511 50.6698 -16.112 -23.7872 -156.212 530.799 PRESSAVG: 43972500 94.9813 43.3955 2.60853 43.3955 -65.2091 -0.237845 2.60853 -0.237845 -4.80177 GPRESSAVG: 43972500 95.441 43.6116 2.85354 42.8211 -65.2552 -1.7296 1.32086 -1.58033 -4.90753 TIMING: 43972500 CPU: 12774.1, 0.00852781/step Wall: 12774.1, 0.00852781/step, 14.2782 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43972500 1848.4473 10371.1729 6856.7403 81.6987 -67787.7211 -668.0017 0.0000 0.0000 21783.4414 -27514.2223 307.8804 -49297.6637 -27342.6243 310.3259 327.8949 326.5454 309465.4022 8.3235 8.4261 LDB: ============= START OF LOAD BALANCING ============== 12777.7 LDB: ============== END OF LOAD BALANCING =============== 12777.7 LDB: =============== DONE WITH MIGRATION ================ 12777.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12778.1 LDB: Largest compute 130 load 0.042468 is 14.0% of average load 0.302999 LDB: Average compute 0.010309 is 3.4% of average load 0.302999 LDB: TIME 12778.1 LOAD: AVG 0.302999 MAX 0.331023 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12778.1 LOAD: AVG 0.302999 MAX 0.331023 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12778.1 LOAD: AVG 0.302999 MAX 0.31952 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12778.1 LDB: =============== DONE WITH MIGRATION ================ 12778.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43973000 922.955 26.7354 -6.17512 26.7354 569.497 -44.2082 -6.17512 -44.2082 196.385 GPRESSURE: 43973000 888.763 -80.715 48.8972 246.994 616.873 -121.766 38.1198 23.4381 268.677 PRESSAVG: 43973000 94.4581 41.7418 -2.25608 41.7418 -61.9195 6.16614 -2.25608 6.16614 8.12392 GPRESSAVG: 43973000 95.5615 41.929 -3.04945 42.8713 -62.7856 7.42437 -2.21045 8.83466 8.44108 TIMING: 43973000 CPU: 12778.3, 0.00855398/step Wall: 12778.3, 0.00855398/step, 14.3208 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43973000 1905.7931 10271.4235 6876.9446 87.9565 -68038.8617 -550.5490 0.0000 0.0000 21802.3016 -27644.9914 308.1469 -49447.2931 -27469.7192 309.0631 562.9455 591.4376 309000.5899 13.5542 13.7390 PRESSURE: 43973500 144.949 286.187 181.25 286.187 -108.441 108.262 181.25 108.262 304.497 GPRESSURE: 43973500 129.966 139.418 220.641 351.489 18.4181 14.2729 119.402 -11.7178 319.1 PRESSAVG: 43973500 22.3349 15.4705 6.53222 15.4705 -7.88111 29.7652 6.53222 29.7652 2.34925 GPRESSAVG: 43973500 21.3236 15.7447 7.75522 16.4745 -8.5658 30.5349 6.69086 31.2326 0.386232 TIMING: 43973500 CPU: 12782.6, 0.00849222/step Wall: 12782.6, 0.00849222/step, 14.2162 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43973500 1860.3247 10313.3625 6806.3895 81.3130 -67813.8777 -687.9846 0.0000 0.0000 21810.9246 -27629.5479 308.2688 -49440.4725 -27450.8355 309.1793 113.6683 155.8282 309437.8648 5.6010 4.3813 PRESSURE: 43974000 -662.131 -410.643 14.0538 -410.643 -456.5 -271.892 14.0538 -271.892 222.428 GPRESSURE: 43974000 -659.853 -417.766 82.5505 -421.567 -464.771 -230.336 -90.9572 -371.07 312.437 PRESSAVG: 43974000 5.29854 -39.5243 28.0997 -39.5243 -7.76332 -8.59216 28.0997 -8.59216 -14.0095 GPRESSAVG: 43974000 5.75127 -39.7748 27.3081 -39.3819 -7.2186 -7.82604 25.3709 -9.7591 -14.2527 TIMING: 43974000 CPU: 12786.8, 0.00849408/step Wall: 12786.8, 0.00849408/step, 14.2181 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43974000 1859.5675 10308.0705 6824.2116 78.2845 -67494.7599 -852.4727 0.0000 0.0000 21904.6040 -27372.4946 309.5928 -49277.0986 -27202.9845 309.8433 -298.7345 -270.7289 311434.5713 -5.4914 -5.2400 LDB: ============= START OF LOAD BALANCING ============== 12791.4 LDB: ============== END OF LOAD BALANCING =============== 12791.4 LDB: =============== DONE WITH MIGRATION ================ 12791.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12791.7 LDB: Largest compute 130 load 0.045881 is 15.3% of average load 0.300171 LDB: Average compute 0.010271 is 3.4% of average load 0.300171 LDB: TIME 12791.7 LOAD: AVG 0.300171 MAX 0.322667 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12791.7 LOAD: AVG 0.300171 MAX 0.322667 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12791.7 LOAD: AVG 0.300171 MAX 0.316582 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12791.7 LDB: =============== DONE WITH MIGRATION ================ 12791.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43974500 536.989 -43.5241 -92.9031 -43.5241 -325.32 370.488 -92.9031 370.488 940.103 GPRESSURE: 43974500 581.254 30.6792 -100.711 -83.5377 -166.382 178.921 -259.908 340.877 806.162 PRESSAVG: 43974500 39.4777 -32.6863 44.0359 -32.6863 -5.69309 -44.3061 44.0359 -44.3061 -6.45897 GPRESSAVG: 43974500 40.5915 -31.5384 43.9976 -31.8944 -4.37752 -45.4612 42.9936 -43.7323 -8.79746 TIMING: 43974500 CPU: 12791.1, 0.00856161/step Wall: 12791.1, 0.00856161/step, 14.33 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43974500 1894.3136 10252.0146 6808.4675 77.1661 -67588.1987 -770.6801 0.0000 0.0000 22163.3364 -27163.5805 313.2497 -49326.9169 -26989.9802 310.2782 383.9241 407.0111 310241.2480 9.1085 9.1388 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: 43975000 433.981 63.0952 315.233 63.0952 -117.13 37.748 315.233 37.748 223.129 GPRESSURE: 43975000 441.028 96.1009 392.296 85.4794 -50.2922 -80.3333 193.143 -32.7612 248.583 PRESSAVG: 43975000 -5.99771 -21.3322 20.0702 -21.3322 -10.0387 7.8748 20.0702 7.8748 16.5565 GPRESSAVG: 43975000 -7.86176 -19.3968 21.6017 -21.8869 -11.0669 7.65107 18.0436 9.25641 16.4726 TIMING: 43975000 CPU: 12795.4, 0.00851112/step Wall: 12795.4, 0.00851112/step, 14.2443 hours remaining, 3850.718750 MB of memory 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 1851.3780 10507.1442 6837.9214 76.3365 -67803.4602 -724.0522 0.0000 0.0000 21977.2853 -27277.4470 310.6201 -49254.7323 -27103.8788 311.5237 179.9931 213.1062 309978.4959 0.1734 -0.8187 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43975000 PRESSURE: 43975500 414.411 -64.1445 -20.0951 -64.1445 280.431 -255.621 -20.0951 -255.621 669.23 GPRESSURE: 43975500 472.886 -45.3674 13.8475 -46.0714 327.677 -428.775 -85.1577 -122.812 581.049 PRESSAVG: 43975500 21.6194 24.2103 16.2766 24.2103 3.72072 -31.0083 16.2766 -31.0083 -1.6287 GPRESSAVG: 43975500 22.5541 24.6827 15.6424 25.6465 5.04351 -29.8422 18.496 -31.7311 -1.3464 TIMING: 43975500 CPU: 12799.6, 0.00848828/step Wall: 12799.6, 0.00848828/step, 14.2049 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43975500 1823.7973 10270.6780 6805.5293 87.8735 -67743.5598 -703.8556 0.0000 0.0000 22266.9379 -27192.5993 314.7140 -49459.5373 -27021.1100 311.0658 454.6907 460.5372 308862.1133 7.9038 8.7504 LDB: ============= START OF LOAD BALANCING ============== 12805 LDB: ============== END OF LOAD BALANCING =============== 12805 LDB: =============== DONE WITH MIGRATION ================ 12805 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12805.3 LDB: Largest compute 98 load 0.042770 is 14.2% of average load 0.300684 LDB: Average compute 0.010258 is 3.4% of average load 0.300684 LDB: TIME 12805.3 LOAD: AVG 0.300684 MAX 0.327679 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12805.3 LOAD: AVG 0.300684 MAX 0.327679 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12805.3 LOAD: AVG 0.300684 MAX 0.316971 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12805.3 LDB: =============== DONE WITH MIGRATION ================ 12805.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43976000 -70.7255 282.39 -175.29 282.39 -221.951 -586.303 -175.29 -586.303 -25.8689 GPRESSURE: 43976000 -120.178 330.354 -186.657 139.015 -23.3839 -535.183 -44.2354 -471.894 -70.8844 PRESSAVG: 43976000 30.5115 26.4168 16.2479 26.4168 -11.3667 -22.6306 16.2479 -22.6306 10.2924 GPRESSAVG: 43976000 29.3946 26.0886 17.4271 26.3251 -10.1856 -19.9473 15.9307 -23.3359 10.8997 TIMING: 43976000 CPU: 12803.9, 0.00854644/step Wall: 12803.9, 0.00854644/step, 14.301 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43976000 1879.8408 10290.3264 6874.7032 92.3099 -67486.4262 -678.0109 0.0000 0.0000 21902.0880 -27125.1688 309.5573 -49027.2568 -26945.6299 311.6071 -106.1818 -71.4823 310943.2968 9.8124 10.0363 PRESSURE: 43976500 63.153 -88.7311 95.2364 -88.7311 363.733 52.181 95.2364 52.181 -661.75 GPRESSURE: 43976500 -57.9997 -101.272 114.076 -185.066 424.171 9.5306 149.591 2.9138 -580.548 PRESSAVG: 43976500 -38.5781 15.0434 24.0381 15.0434 27.9872 20.9734 24.0381 20.9734 21.9262 GPRESSAVG: 43976500 -37.8872 14.2922 24.6738 13.6465 27.2497 21.435 24.9728 20.3258 23.1448 TIMING: 43976500 CPU: 12808.1, 0.00850125/step Wall: 12808.1, 0.00850125/step, 14.2242 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43976500 1871.7953 10243.6559 6900.8298 78.0507 -67729.5502 -691.2418 0.0000 0.0000 21885.4689 -27440.9915 309.3224 -49326.4604 -27268.7971 309.7135 -78.2879 -71.4587 310125.0558 3.7784 4.1691 PRESSURE: 43977000 -336.564 -398.021 294.967 -398.021 -215.996 167.995 294.967 167.995 -72.7944 GPRESSURE: 43977000 -334.127 -169.285 107.154 -503.023 -133.202 -13.5667 334.886 309.181 -37.8277 PRESSAVG: 43977000 -27.0911 36.9477 -62.3403 36.9477 24.8283 24.7756 -62.3403 24.7756 12.6829 GPRESSAVG: 43977000 -27.2318 33.6023 -61.4518 38.0007 23.0214 26.1901 -62.608 23.871 12.3525 TIMING: 43977000 CPU: 12812.4, 0.0085099/step Wall: 12812.4, 0.0085099/step, 14.2375 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43977000 1906.9298 10457.1015 6799.2875 79.4564 -67657.2409 -685.3543 0.0000 0.0000 22182.3309 -26917.4891 313.5181 -49099.8200 -26741.8732 311.0448 -208.4514 -168.3855 311410.9927 3.4734 2.7140 PRESSURE: 43977500 -68.0768 307.165 143.491 307.165 -76.8859 -315.719 143.491 -315.719 -496.304 GPRESSURE: 43977500 -42.1008 198.69 61.7163 152.913 -57.8795 -415.387 -38.0764 -148.613 -388.097 PRESSAVG: 43977500 28.7542 -20.7777 -5.08314 -20.7777 -29.7212 -51.4288 -5.08314 -51.4288 4.7555 GPRESSAVG: 43977500 29.0364 -23.4717 -9.45076 -20.5317 -29.291 -52.2517 -3.98562 -49.2545 4.65942 TIMING: 43977500 CPU: 12816.7, 0.00852154/step Wall: 12816.7, 0.00852154/step, 14.2558 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43977500 1842.2186 10476.9692 6862.1108 81.3341 -67910.3295 -574.2977 0.0000 0.0000 21969.5060 -27252.4884 310.5101 -49221.9944 -27076.5001 311.2507 -213.7555 -162.6925 310344.6738 1.2628 1.4683 LDB: ============= START OF LOAD BALANCING ============== 12818.6 LDB: ============== END OF LOAD BALANCING =============== 12818.6 LDB: =============== DONE WITH MIGRATION ================ 12818.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12819 LDB: Largest compute 130 load 0.044196 is 14.7% of average load 0.301232 LDB: Average compute 0.010243 is 3.4% of average load 0.301232 LDB: TIME 12819 LOAD: AVG 0.301232 MAX 0.334645 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12819 LOAD: AVG 0.301232 MAX 0.334645 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12819 LOAD: AVG 0.301232 MAX 0.317458 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12819 LDB: =============== DONE WITH MIGRATION ================ 12819 Info: useSync: 1 useProxySync: 0 PRESSURE: 43978000 657.599 198.005 176.581 198.005 187.095 227.878 176.581 227.878 -669.926 GPRESSURE: 43978000 563.237 -45.3403 202.37 141.263 238.541 -9.47392 396.71 147.76 -623.993 PRESSAVG: 43978000 -88.581 37.0345 39.7666 37.0345 93.6891 -49.8833 39.7666 -49.8833 10.3374 GPRESSAVG: 43978000 -88.3594 36.8364 42.1906 35.7658 93.3955 -49.2013 38.4006 -50.1066 8.44281 TIMING: 43978000 CPU: 12820.9, 0.00845977/step Wall: 12820.9, 0.00845977/step, 14.1513 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43978000 1924.8947 10495.5889 6859.8455 85.2146 -67928.4800 -410.0663 0.0000 0.0000 21688.1630 -27284.8396 306.5337 -48973.0026 -27127.9765 309.8647 58.2563 59.2617 312836.9583 5.1485 4.4930 PRESSURE: 43978500 -754.413 -182.56 -86.1446 -182.56 -368.565 -310.792 -86.1446 -310.792 -686.279 GPRESSURE: 43978500 -761.587 -230.871 -257.258 -25.8853 -438.466 -267.271 -150.269 -84.5985 -528.776 PRESSAVG: 43978500 -9.64178 15.7581 -39.2223 15.7581 -10.5874 -58.5491 -39.2223 -58.5491 -9.36174 GPRESSAVG: 43978500 -10.3219 14.6938 -40.1831 17.7219 -9.12721 -56.1826 -42.0208 -58.8083 -7.57676 TIMING: 43978500 CPU: 12825.1, 0.00847273/step Wall: 12825.1, 0.00847273/step, 14.1718 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43978500 1916.3713 10313.4625 6819.5404 75.1775 -67803.5577 -804.2373 0.0000 0.0000 22012.0085 -27471.2347 311.1109 -49483.2432 -27297.6464 309.9504 -603.0856 -576.2766 312073.9618 -9.8637 -9.0086 PRESSURE: 43979000 457.021 -28.2397 -240.475 -28.2397 -160.238 267.591 -240.475 267.591 -217.444 GPRESSURE: 43979000 252.403 -36.2487 -177.77 6.47809 22.2179 203.346 -404.443 283.43 -76.3528 PRESSAVG: 43979000 -92.0109 20.3947 17.8231 20.3947 4.35998 -6.07709 17.8231 -6.07709 8.29442 GPRESSAVG: 43979000 -91.6759 18.9079 19.309 21.7562 6.52199 -6.22003 21.1539 -6.27138 7.897 TIMING: 43979000 CPU: 12829.3, 0.00844906/step Wall: 12829.3, 0.00844906/step, 14.131 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43979000 1881.0427 10302.4295 6790.3113 75.0762 -67831.7205 -642.5993 0.0000 0.0000 21706.9888 -27718.4714 306.7998 -49425.4603 -27552.0134 308.7380 26.4463 66.0894 312166.1545 -26.4522 -25.7523 LDB: ============= START OF LOAD BALANCING ============== 12832.2 LDB: ============== END OF LOAD BALANCING =============== 12832.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12832.2 LDB: ============= START OF LOAD BALANCING ============== 12832.5 LDB: Largest compute 3088 load 0.042926 is 14.3% of average load 0.300798 LDB: Average compute 0.010237 is 3.4% of average load 0.300798 LDB: TIME 12832.5 LOAD: AVG 0.300798 MAX 0.331495 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 12832.5 LOAD: AVG 0.300798 MAX 0.331495 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: TIME 12832.5 LOAD: AVG 0.300798 MAX 0.317246 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 12832.5 LDB: =============== DONE WITH MIGRATION ================ 12832.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43979500 -225.665 500.176 -116.564 500.176 91.2454 188.29 -116.564 188.29 958.05 GPRESSURE: 43979500 -130.882 499.286 -170.363 424.468 179.754 98.7321 65.0039 241.07 846.586 PRESSAVG: 43979500 -39.265 69.1833 33.0566 69.1833 -19.6805 26.7072 33.0566 26.7072 27.6413 GPRESSAVG: 43979500 -38.816 67.5628 33.9806 68.5918 -19.5273 27.186 32.5462 26.1591 28.4585 TIMING: 43979500 CPU: 12833.6, 0.00847369/step Wall: 12833.6, 0.00847369/step, 14.1711 hours remaining, 3850.718750 MB of memory in use. ENERGY: 43979500 1890.3295 10448.3461 6786.2174 89.0935 -67780.3337 -723.8600 0.0000 0.0000 21936.4085 -27353.7987 310.0424 -49290.2072 -27194.1993 308.9151 274.5435 298.4860 310739.8869 -10.4347 -9.9616 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 -217.511 -79.9686 -371.65 -79.9686 490.381 -80.7599 -371.65 -80.7599 365.895 GPRESSURE: 43980000 -229.915 -43.9283 -347.672 -23.7047 562.859 -53.9775 -324.211 172.15 387.519 PRESSAVG: 43980000 -3.42929 20.8856 -20.1876 20.8856 14.7216 -13.439 -20.1876 -13.439 -30.6977 GPRESSAVG: 43980000 -5.36005 21.3554 -18.0071 22.848 15.0217 -16.3309 -20.6103 -12.2286 -28.8154 TIMING: 43980000 CPU: 12837.8, 0.00851252/step Wall: 12837.8, 0.00851252/step, 14.2348 hours remaining, 3856.718750 MB of memory 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 1844.5984 10301.9222 6847.3163 81.5624 -67586.8415 -618.9929 0.0000 0.0000 21815.3605 -27315.0745 308.3315 -49130.4351 -27145.0555 309.6901 212.9219 240.1543 311137.4579 -6.4685 -6.3846 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43980000 PRESSURE: 43980500 526.027 -237.134 84.3379 -237.134 58.2078 -198.113 84.3379 -198.113 -135.92 GPRESSURE: 43980500 394.066 -180.97 89.872 -217.157 216.117 -269.28 -79.251 -275.441 -140.903 PRESSAVG: 43980500 -26.026 -15.1025 -1.91601 -15.1025 33.8489 -29.8164 -1.91601 -29.8164 19.6216 GPRESSAVG: 43980500 -26.3546 -11.8107 -0.0584345 -18.4081 34.5015 -29.1842 -3.76766 -31.7422 18.4787 TIMING: 43980500 CPU: 12842.1, 0.00853753/step Wall: 12842.1, 0.00853753/step, 14.2755 hours remaining, 3856.718750 MB of memory in use. ENERGY: 43980500 1842.9530 10261.6671 6815.5407 81.9136 -67908.1886 -518.1259 0.0000 0.0000 22049.9158 -27374.3243 311.6466 -49424.2401 -27203.8624 310.4988 149.4381 156.4266 310418.7816 9.1482 8.8752 LDB: ============= START OF LOAD BALANCING ============== 12845.8 LDB: ============== END OF LOAD BALANCING =============== 12845.8 LDB: =============== DONE WITH MIGRATION ================ 12845.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12846.1 LDB: Largest compute 130 load 0.045802 is 15.2% of average load 0.300595 LDB: Average compute 0.010256 is 3.4% of average load 0.300595 LDB: TIME 12846.1 LOAD: AVG 0.300595 MAX 0.328432 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 12846.1 LOAD: AVG 0.300595 MAX 0.328432 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 12846.1 LOAD: AVG 0.300595 MAX 0.316589 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 12846.1 LDB: =============== DONE WITH MIGRATION ================ 12846.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43981000 -565.805 25.0693 -243.94 25.0693 -133.66 -144.989 -243.94 -144.989 -5.98408 GPRESSURE: 43981000 -475.201 71.6673 -57.8578 175.631 -122.872 -285.903 -480.905 -38.4557 -73.9869 PRESSAVG: 43981000 -28.3267 -13.7059 -31.8141 -13.7059 31.9835 -87.8808 -31.8141 -87.8808 5.15432 GPRESSAVG: 43981000 -27.6946 -15.4217 -32.9011 -13.152 32.7332 -87.1135 -29.8765 -85.9634 5.78814 TIMING: 43981000 CPU: 12846.4, 0.00850118/step Wall: 12846.4, 0.00850118/step, 14.2135 hours remaining, 3856.718750 MB of memory in use. ENERGY: 43981000 1846.6154 10243.2177 6844.9139 74.1244 -67863.7565 -637.2096 0.0000 0.0000 22019.3941 -27472.7007 311.2152 -49492.0948 -27301.7651 309.0128 -235.1496 -224.0197 310979.9342 2.9370 3.6089 PRESSURE: 43981500 -154.85 90.3011 -305.692 90.3011 -195.691 -32.5344 -305.692 -32.5344 -267.017 GPRESSURE: 43981500 -22.4716 87.8026 -233.86 75.0185 -308.291 -131.398 -455.258 116.842 -217.436 PRESSAVG: 43981500 11.1402 1.45328 -98.697 1.45328 17.6718 -6.45927 -98.697 -6.45927 2.33024 GPRESSAVG: 43981500 8.86973 0.943581 -99.6992 1.04561 18.0473 -5.07938 -97.1273 -7.73421 1.69488 TIMING: 43981500 CPU: 12850.6, 0.00849847/step Wall: 12850.6, 0.00849847/step, 14.2078 hours remaining, 3856.718750 MB of memory in use. ENERGY: 43981500 1849.1360 10390.5032 6836.2302 82.8112 -67716.3363 -649.0105 0.0000 0.0000 21806.0662 -27400.6000 308.2001 -49206.6662 -27230.6691 310.0926 -205.8528 -182.7328 311384.4792 10.3807 9.5373 PRESSURE: 43982000 286.339 -333.263 11.403 -333.263 -346.585 -650.622 11.403 -650.622 -196.628 GPRESSURE: 43982000 297.556 -403.02 24.3652 -477.778 -278.855 -572.863 -1.89968 -756.53 -201.324 PRESSAVG: 43982000 5.10005 -33.8305 -5.39603 -33.8305 -65.1222 -7.02382 -5.39603 -7.02382 2.50567 GPRESSAVG: 43982000 4.13983 -31.5738 -4.94679 -30.9362 -64.0157 -7.37222 -3.03918 -7.03884 0.182508 TIMING: 43982000 CPU: 12854.9, 0.00848463/step Wall: 12854.9, 0.00848463/step, 14.1835 hours remaining, 3856.718750 MB of memory in use. ENERGY: 43982000 1927.7236 10231.0988 6844.4614 77.4166 -68087.4910 -435.5595 0.0000 0.0000 21912.9259 -27529.4242 309.7105 -49442.3501 -27354.3697 309.3741 -85.6247 -60.8744 311377.6819 -19.1722 -19.8978 LDB: ============= START OF LOAD BALANCING ============== 12859.4 LDB: ============== END OF LOAD BALANCING =============== 12859.4 LDB: =============== DONE WITH MIGRATION ================ 12859.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12859.7 LDB: Largest compute 130 load 0.047837 is 15.9% of average load 0.300929 LDB: Average compute 0.010213 is 3.4% of average load 0.300929 LDB: TIME 12859.7 LOAD: AVG 0.300929 MAX 0.328066 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 12859.7 LOAD: AVG 0.300929 MAX 0.328066 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 12859.7 LOAD: AVG 0.300929 MAX 0.317407 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 12859.7 LDB: =============== DONE WITH MIGRATION ================ 12859.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43982500 -215.09 99.4123 96.2661 99.4123 -180.798 309.589 96.2661 309.589 48.896 GPRESSURE: 43982500 -147.339 360.86 207.732 92.9153 -159.323 175.749 75.3478 382.424 27.5485 PRESSAVG: 43982500 -9.65722 -46.6546 46.577 -46.6546 26.6919 -10.2668 46.577 -10.2668 13.463 GPRESSAVG: 43982500 -10.6289 -45.5534 48.1551 -45.6787 27.8274 -12.055 45.2228 -6.37778 13.5398 TIMING: 43982500 CPU: 12859.1, 0.00850225/step Wall: 12859.1, 0.00850225/step, 14.2118 hours remaining, 3856.718750 MB of memory in use. ENERGY: 43982500 1895.2925 10349.8285 6823.1542 83.0107 -67980.6162 -566.6365 0.0000 0.0000 21898.2605 -27497.7064 309.5032 -49395.9668 -27322.1318 309.2116 -115.6642 -93.0379 311797.1658 10.1659 10.2461 PRESSURE: 43983000 -261.91 -10.1864 -51.6056 -10.1864 -219.262 -172.837 -51.6056 -172.837 -214.622 GPRESSURE: 43983000 -216.914 65.4302 137.134 -200.729 -217.617 -156.242 -125.043 48.8588 -232.82 PRESSAVG: 43983000 -1.79719 23.5353 -8.3614 23.5353 45.5663 -51.8915 -8.36139 -51.8915 -2.82453 GPRESSAVG: 43983000 0.369739 24.2413 -8.67961 25.9326 44.7315 -53.2646 -7.06847 -53.1717 -3.15439 TIMING: 43983000 CPU: 12863.3, 0.00847888/step Wall: 12863.3, 0.00847888/step, 14.1715 hours remaining, 3856.718750 MB of memory in use. ENERGY: 43983000 1858.9756 10365.0886 6814.3580 80.6369 -67726.0637 -792.7025 0.0000 0.0000 21933.0259 -27466.6812 309.9945 -49399.7071 -27289.9964 310.4093 -231.9315 -222.4504 310472.6849 13.6482 13.9823 PRESSURE: 43983500 281.16 48.2396 202.698 48.2396 -376.142 4.62543 202.698 4.62543 468.389 GPRESSURE: 43983500 260.337 -157.714 355.203 -95.0142 -352.162 -28.2834 21.2353 -276.581 480.833 PRESSAVG: 43983500 70.2806 -14.6425 18.3104 -14.6425 -29.3672 -59.3611 18.3104 -59.3611 -16.5065 GPRESSAVG: 43983500 70.5315 -10.7355 19.5337 -17.0063 -25.1412 -58.0547 17.0786 -57.3591 -15.6938 TIMING: 43983500 CPU: 12867.6, 0.00848474/step Wall: 12867.6, 0.00848474/step, 14.1801 hours remaining, 3856.718750 MB of memory in use. ENERGY: 43983500 1958.4396 10351.2293 6868.0656 80.2704 -67849.0686 -589.9669 0.0000 0.0000 21737.8600 -27443.1706 307.2361 -49181.0305 -27272.2255 309.8685 124.4694 129.6695 310398.2566 8.1357 9.8988 LDB: ============= START OF LOAD BALANCING ============== 12872.9 LDB: ============== END OF LOAD BALANCING =============== 12872.9 LDB: =============== DONE WITH MIGRATION ================ 12872.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12873.3 LDB: Largest compute 130 load 0.041838 is 13.9% of average load 0.300341 LDB: Average compute 0.010223 is 3.4% of average load 0.300341 LDB: TIME 12873.3 LOAD: AVG 0.300341 MAX 0.321543 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 12873.3 LOAD: AVG 0.300341 MAX 0.321543 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 12873.3 LOAD: AVG 0.300341 MAX 0.316347 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 12873.3 LDB: =============== DONE WITH MIGRATION ================ 12873.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43984000 -631.785 -6.95551 -17.5015 -6.95551 -537.677 54.1767 -17.5015 54.1767 10.2606 GPRESSURE: 43984000 -545.979 -114.188 -100.547 180.782 -454.797 100.701 314.432 135.792 -43.0795 PRESSAVG: 43984000 10.3343 -32.4157 2.86915 -32.4157 -12.7657 -2.12448 2.86915 -2.12448 11.0603 GPRESSAVG: 43984000 12.0108 -31.4818 3.0299 -30.9079 -12.7686 -1.42728 5.46804 -1.63446 11.6708 TIMING: 43984000 CPU: 12871.8, 0.00849163/step Wall: 12871.8, 0.00849163/step, 14.1905 hours remaining, 3856.718750 MB of memory in use. ENERGY: 43984000 1861.3255 10369.2726 6786.0858 84.3694 -67723.8328 -849.7219 0.0000 0.0000 21933.8760 -27538.6254 310.0066 -49472.5014 -27365.5961 308.7417 -386.4005 -347.9520 312349.8269 2.8763 3.6377 PRESSURE: 43984500 247.059 63.5866 114.275 63.5866 -765.614 92.1803 114.275 92.1803 -218.664 GPRESSURE: 43984500 247.08 -81.5594 37.1461 166.535 -783.177 16.1868 132.33 -77.8648 -120.685 PRESSAVG: 43984500 99.734 34.8995 -50.6893 34.8995 -33.2201 75.9693 -50.6893 75.9693 20.8341 GPRESSAVG: 43984500 100.343 32.9483 -52.8489 36.7358 -32.7273 77.0093 -51.3814 75.8072 19.4429 TIMING: 43984500 CPU: 12876.1, 0.00847827/step Wall: 12876.1, 0.00847827/step, 14.167 hours remaining, 3856.718750 MB of memory in use. ENERGY: 43984500 1907.1505 10398.9970 6832.9987 68.4642 -67611.0842 -766.9231 0.0000 0.0000 21942.8615 -27227.5353 310.1336 -49170.3969 -27051.8749 310.0467 -245.7396 -218.9271 311029.4847 29.1160 29.0194 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: 43985000 623.466 -30.0978 73.2473 -30.0978 791.396 196.799 73.2473 196.799 227.422 GPRESSURE: 43985000 660.551 92.6632 -58.8478 -130.415 666 229.047 103.452 104.895 331.202 PRESSAVG: 43985000 -9.09202 21.0487 38.4526 21.0487 8.5116 32.2866 38.4526 32.2866 -5.31606 GPRESSAVG: 43985000 -9.02476 19.3708 38.6129 18.9734 8.11727 32.5374 37.8121 29.9769 -5.40071 TIMING: 43985000 CPU: 12880.3, 0.00851324/step Wall: 12880.3, 0.00851324/step, 14.2242 hours remaining, 3856.718750 MB of memory 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 1817.6116 10305.3914 6829.4807 74.2706 -67681.2776 -521.2196 0.0000 0.0000 21659.6982 -27516.0447 306.1314 -49175.7430 -27342.1243 310.3838 547.4279 552.5844 310402.3482 -1.9655 -2.1027 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43985000 PRESSURE: 43985500 -480.33 112.609 284.141 112.609 298.517 -371.314 284.141 -371.314 67.433 GPRESSURE: 43985500 -460.244 34.8067 69.0611 -19.539 377.6 -539.36 360.172 -230.096 -22.016 PRESSAVG: 43985500 -61.7209 -17.9307 96.4487 -17.9307 10.5404 17.5143 96.4487 17.5143 -1.28618 GPRESSAVG: 43985500 -64.0676 -17.9126 95.9154 -16.2655 11.4146 15.595 96.1718 17.3855 0.0137895 TIMING: 43985500 CPU: 12884.6, 0.00845928/step Wall: 12884.6, 0.00845928/step, 14.1329 hours remaining, 3856.718750 MB of memory in use. ENERGY: 43985500 1909.8592 10327.4423 6842.1775 74.9688 -67765.9157 -571.4910 0.0000 0.0000 21761.0713 -27421.8875 307.5642 -49182.9588 -27251.5851 309.3388 -38.1265 -34.8867 310582.8610 -17.4889 -17.5464 LDB: ============= START OF LOAD BALANCING ============== 12886.5 LDB: ============== END OF LOAD BALANCING =============== 12886.5 LDB: =============== DONE WITH MIGRATION ================ 12886.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12886.9 LDB: Largest compute 130 load 0.042986 is 14.4% of average load 0.299171 LDB: Average compute 0.010251 is 3.4% of average load 0.299171 LDB: TIME 12886.9 LOAD: AVG 0.299171 MAX 0.327394 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 12886.9 LOAD: AVG 0.299171 MAX 0.327394 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 12886.9 LOAD: AVG 0.299171 MAX 0.315408 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 12886.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12886.9 PRESSURE: 43986000 160.478 -51.5355 537.627 -51.5355 100.176 552.624 537.627 552.624 165.644 GPRESSURE: 43986000 317.61 40.0507 578.08 -227.864 151.582 452.244 256.405 375.962 5.61321 PRESSAVG: 43986000 -16.5899 14.7919 -37.4962 14.7919 43.8722 -15.0931 -37.4962 -15.0931 16.8042 GPRESSAVG: 43986000 -15.426 16.4725 -37.4549 13.4812 42.5042 -15.1547 -37.4032 -14.0646 18.4333 TIMING: 43986000 CPU: 12888.8, 0.0084865/step Wall: 12888.8, 0.0084865/step, 14.1772 hours remaining, 3856.718750 MB of memory in use. ENERGY: 43986000 1905.9947 10404.9077 6786.0985 86.0702 -67819.6407 -578.1680 0.0000 0.0000 21857.9665 -27356.7710 308.9337 -49214.7375 -27179.6003 309.9708 142.0993 158.2682 310195.3493 14.6955 15.1705 PRESSURE: 43986500 -61.4022 191.113 17.5396 191.113 -281.518 67.976 17.5396 67.976 -592.633 GPRESSURE: 43986500 -74.1512 79.8314 60.5615 123.356 -371.924 28.612 -31.526 49.4775 -430.822 PRESSAVG: 43986500 -51.5629 -29.9341 -21.5867 -29.9341 41.3458 28.0963 -21.5867 28.0963 -37.8617 GPRESSAVG: 43986500 -53.5779 -31.228 -20.4307 -29.255 40.5992 27.6909 -19.6619 27.6347 -35.2496 TIMING: 43986500 CPU: 12893, 0.00844074/step Wall: 12893, 0.00844074/step, 14.0996 hours remaining, 3856.718750 MB of memory in use. ENERGY: 43986500 1854.6699 10323.9223 6829.2077 88.2559 -67787.3784 -628.9191 0.0000 0.0000 21882.2010 -27438.0407 309.2762 -49320.2417 -27262.6969 309.6399 -311.8511 -292.2992 312229.8257 -16.0263 -16.0761 PRESSURE: 43987000 72.5407 -21.3499 138.512 -21.3499 -156.698 -115.406 138.512 -115.406 516.82 GPRESSURE: 43987000 -54.1744 -92.2172 157.234 -108.779 -58.0346 -145.772 -13.3634 43.7201 558.615 PRESSAVG: 43987000 -13.4746 -47.008 -26.4669 -47.008 -20.9327 67.6655 -26.4669 67.6655 -1.26376 GPRESSAVG: 43987000 -13.8604 -45.7447 -25.708 -47.0469 -21.8703 70.0666 -27.3176 66.1896 -1.38017 TIMING: 43987000 CPU: 12897.2, 0.00840133/step Wall: 12897.2, 0.00840133/step, 14.0326 hours remaining, 3856.718750 MB of memory in use. ENERGY: 43987000 1904.1454 10373.8867 6739.3393 91.1308 -67632.7013 -586.0510 0.0000 0.0000 21818.2189 -27292.0312 308.3719 -49110.2501 -27127.7213 309.6756 144.2209 148.8020 312622.8188 -11.8904 -12.3703 LDB: ============= START OF LOAD BALANCING ============== 12900 LDB: ============== END OF LOAD BALANCING =============== 12900 LDB: =============== DONE WITH MIGRATION ================ 12900 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12900.4 LDB: Largest compute 130 load 0.046054 is 15.3% of average load 0.300681 LDB: Average compute 0.010230 is 3.4% of average load 0.300681 LDB: TIME 12900.4 LOAD: AVG 0.300681 MAX 0.326383 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 12900.4 LOAD: AVG 0.300681 MAX 0.326383 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 12900.4 LOAD: AVG 0.300681 MAX 0.317089 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 12900.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12900.4 PRESSURE: 43987500 -428.087 308.159 133.797 308.159 27.1085 231.411 133.797 231.411 487.891 GPRESSURE: 43987500 -286.18 77.3191 41.6493 286.724 40.3273 234.264 22.7244 193.938 335.131 PRESSAVG: 43987500 29.9798 -1.57379 -48.7042 -1.57379 -99.5275 -17.6074 -48.7042 -17.6074 -3.10379 GPRESSAVG: 43987500 29.2602 -3.17077 -49.5077 0.316758 -98.8547 -16.2317 -49.7016 -16.8086 -4.16767 TIMING: 43987500 CPU: 12901.5, 0.00847857/step Wall: 12901.5, 0.00847857/step, 14.1604 hours remaining, 3856.718750 MB of memory in use. ENERGY: 43987500 1848.3173 10254.4545 6806.1554 98.1511 -67713.1702 -715.8533 0.0000 0.0000 22166.2347 -27255.7105 313.2906 -49421.9452 -27080.3100 310.5316 28.9705 29.7595 311141.7998 -24.2172 -24.5874 PRESSURE: 43988000 -53.7254 -142.973 41.9453 -142.973 -350.575 283.535 41.9453 283.535 -1259.2 GPRESSURE: 43988000 -202.003 -287.787 -155.512 -326.417 -279.091 292.596 109.615 131.636 -1162.43 PRESSAVG: 43988000 -19.1122 -27.7851 10.0663 -27.7851 6.77099 15.7281 10.0663 15.7281 -11.3846 GPRESSAVG: 43988000 -19.3017 -29.2386 8.82332 -26.4168 6.49936 13.8052 10.2047 16.6065 -10.9193 TIMING: 43988000 CPU: 12905.7, 0.00845568/step Wall: 12905.7, 0.00845568/step, 14.121 hours remaining, 3856.718750 MB of memory in use. ENERGY: 43988000 1857.2437 10387.1907 6851.8919 82.9363 -67483.4184 -752.3778 0.0000 0.0000 21850.1555 -27206.3781 308.8233 -49056.5336 -27034.5790 310.6608 -554.4993 -547.8412 312023.7449 -7.9086 -7.9072 PRESSURE: 43988500 300.792 -443.63 -90.8189 -443.63 65.8306 330.941 -90.8189 330.941 -409.697 GPRESSURE: 43988500 78.9454 -455.11 -18.7964 -423.9 283.016 366.058 -193.86 89.7939 -313.152 PRESSAVG: 43988500 -4.70156 -56.5024 29.5469 -56.5024 18.9619 -5.08577 29.5469 -5.08577 -16.7222 GPRESSAVG: 43988500 -4.17911 -55.5134 29.764 -55.4896 17.2991 -6.26701 30.832 -5.81442 -15.7412 TIMING: 43988500 CPU: 12909.9, 0.00843663/step Wall: 12909.9, 0.00843663/step, 14.088 hours remaining, 3856.718750 MB of memory in use. ENERGY: 43988500 1818.4810 10428.6027 6807.4066 94.1929 -68013.3446 -454.0460 0.0000 0.0000 22050.3139 -27268.3934 311.6523 -49318.7073 -27089.4202 311.3478 -14.3582 16.2698 312074.7442 -0.8206 -0.8737 LDB: ============= START OF LOAD BALANCING ============== 12913.6 LDB: ============== END OF LOAD BALANCING =============== 12913.6 LDB: =============== DONE WITH MIGRATION ================ 12913.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12913.9 LDB: Largest compute 1114 load 0.042656 is 14.3% of average load 0.298267 LDB: Average compute 0.010215 is 3.4% of average load 0.298267 LDB: TIME 12913.9 LOAD: AVG 0.298267 MAX 0.330406 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 12913.9 LOAD: AVG 0.298267 MAX 0.330406 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 12913.9 LOAD: AVG 0.298267 MAX 0.314664 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 12913.9 LDB: =============== DONE WITH MIGRATION ================ 12913.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43989000 -717.174 45.7023 461.958 45.7023 -336.328 259.393 461.958 259.393 -181.194 GPRESSURE: 43989000 -513.625 69.2018 219.402 -44.1183 -347.339 162.789 240.284 319.532 -264.177 PRESSAVG: 43989000 -34.4241 -42.2912 -19.3281 -42.2912 1.90133 -6.34342 -19.3281 -6.34342 0.660039 GPRESSAVG: 43989000 -32.7683 -41.5146 -19.5207 -41.4688 2.40066 -6.26414 -19.2783 -6.13869 -0.511143 TIMING: 43989000 CPU: 12914.2, 0.00849877/step Wall: 12914.2, 0.00849877/step, 14.1906 hours remaining, 3856.718750 MB of memory in use. ENERGY: 43989000 1904.9634 10449.5676 6889.2452 82.4094 -67688.0726 -751.0269 0.0000 0.0000 21910.1410 -27202.7729 309.6711 -49112.9140 -27033.3340 310.1048 -411.5655 -375.0469 312676.0008 -10.6209 -10.2929 PRESSURE: 43989500 -73.3244 158.776 116.62 158.776 351.134 -111.905 116.62 -111.905 -383.079 GPRESSURE: 43989500 81.4716 47.1601 223.66 127.536 215.677 -57.9615 240.915 50.0094 -332.997 PRESSAVG: 43989500 26.3092 4.39598 -16.3655 4.39598 -17.452 49.6383 -16.3655 49.6383 -16.8715 GPRESSAVG: 43989500 27.2391 4.87736 -14.8613 1.73555 -17.2676 49.5819 -15.9132 51.6088 -16.0496 TIMING: 43989500 CPU: 12918.4, 0.00848756/step Wall: 12918.4, 0.00848756/step, 14.1707 hours remaining, 3856.718750 MB of memory in use. ENERGY: 43989500 1850.1508 10548.2684 6818.1075 87.2794 -67715.4500 -503.9084 0.0000 0.0000 21829.4273 -27086.1249 308.5303 -48915.5522 -26913.4334 311.1856 -35.0896 -11.9492 311305.4849 -2.6714 -2.0260 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 -209.014 85.9925 -368.331 85.9925 -116.133 -450.197 -368.331 -450.197 484.12 GPRESSURE: 43990000 -166.348 -3.2406 -213.12 -63.1985 -0.948755 -389.857 -413.27 -337.434 442.052 PRESSAVG: 43990000 9.19133 -49.0125 18.5498 -49.0125 47.173 48.3424 18.5498 48.3424 -22.3919 GPRESSAVG: 43990000 9.14338 -50.5383 18.4043 -48.2047 47.7448 48.9722 17.9044 47.6309 -22.7916 TIMING: 43990000 CPU: 12922.7, 0.00859192/step Wall: 12922.7, 0.00859192/step, 14.3437 hours remaining, 3856.718750 MB of memory 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 1887.9501 10313.0119 6866.6137 92.7497 -67861.7065 -629.3340 0.0000 0.0000 22019.4335 -27311.2816 311.2158 -49330.7151 -27139.8004 310.3676 52.9910 91.5851 309925.4339 11.3241 11.3655 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43990000 LDB: ============= START OF LOAD BALANCING ============== 12927.2 LDB: ============== END OF LOAD BALANCING =============== 12927.2 LDB: =============== DONE WITH MIGRATION ================ 12927.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12927.6 LDB: Largest compute 87 load 0.043313 is 14.4% of average load 0.301152 LDB: Average compute 0.010262 is 3.4% of average load 0.301152 LDB: TIME 12927.6 LOAD: AVG 0.301152 MAX 0.340468 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 12927.6 LOAD: AVG 0.301152 MAX 0.340468 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 12927.6 LOAD: AVG 0.301152 MAX 0.317487 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 12927.6 LDB: =============== DONE WITH MIGRATION ================ 12927.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43990500 260.356 38.829 315.286 38.829 -520.978 82.9115 315.286 82.9115 -97.7361 GPRESSURE: 43990500 215.621 66.0788 407.65 188.517 -335.603 37.3187 204.303 95.5461 -170.197 PRESSAVG: 43990500 -12.605 39.9608 102.143 39.9608 -50.1012 51.0113 102.143 51.0113 -23.0538 GPRESSAVG: 43990500 -12.1302 39.3276 100.205 40.1698 -49.0468 51.4906 103.095 50.9555 -23.2646 TIMING: 43990500 CPU: 12927, 0.00855063/step Wall: 12927, 0.00855063/step, 14.2736 hours remaining, 3856.718750 MB of memory in use. ENERGY: 43990500 1944.4463 10393.8347 6884.8730 92.3954 -67871.6742 -652.9497 0.0000 0.0000 22055.6462 -27153.4284 311.7276 -49209.0746 -26976.1337 310.3974 -119.4526 -96.7265 310846.0754 -28.5867 -28.1472 PRESSURE: 43991000 -46.9422 -28.1367 -352.855 -28.1367 -64.6049 473.731 -352.855 473.731 -213.062 GPRESSURE: 43991000 156.399 75.5411 -323.588 -172.922 -103.877 497.653 -248.563 295.569 -386.863 PRESSAVG: 43991000 -106.23 -47.1773 54.9384 -47.1773 73.0992 31.1233 54.9384 31.1233 13.4289 GPRESSAVG: 43991000 -106.194 -46.2651 55.0584 -46.5756 71.6061 32.372 54.7184 28.6776 10.9469 TIMING: 43991000 CPU: 12931.2, 0.00846812/step Wall: 12931.2, 0.00846812/step, 14.1347 hours remaining, 3856.718750 MB of memory in use. ENERGY: 43991000 1920.1541 10349.7011 6817.2536 78.7101 -67851.4835 -586.2693 0.0000 0.0000 21900.9988 -27370.9351 309.5419 -49271.9339 -27204.0650 310.5929 -108.2030 -111.4468 311689.9219 -6.5673 -7.8805 PRESSURE: 43991500 290.577 -202.172 0.510482 -202.172 12.489 -38.6047 0.510482 -38.6047 161.491 GPRESSURE: 43991500 501.787 -135.887 11.235 -107.347 15.9516 -167.786 100.468 -112.432 -17.8593 PRESSAVG: 43991500 -84.868 -70.4505 29.6812 -70.4505 56.1382 -27.2766 29.6812 -27.2766 9.52629 GPRESSAVG: 43991500 -85.9979 -71.5604 30.8382 -69.9442 56.864 -29.5449 29.2233 -28.2772 8.04738 TIMING: 43991500 CPU: 12935.4, 0.00847832/step Wall: 12935.4, 0.00847832/step, 14.1506 hours remaining, 3856.718750 MB of memory in use. ENERGY: 43991500 1898.3907 10485.7234 6830.0594 96.8835 -67809.3656 -592.1219 0.0000 0.0000 22035.9389 -27054.4917 311.4491 -49090.4307 -26884.7580 310.7262 154.8523 166.6265 311110.4540 -6.4011 -7.0288 LDB: ============= START OF LOAD BALANCING ============== 12940.8 LDB: ============== END OF LOAD BALANCING =============== 12940.8 LDB: =============== DONE WITH MIGRATION ================ 12940.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12941.2 LDB: Largest compute 2939 load 0.042149 is 14.0% of average load 0.300849 LDB: Average compute 0.010247 is 3.4% of average load 0.300849 LDB: TIME 12941.2 LOAD: AVG 0.300849 MAX 0.320732 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 12941.2 LOAD: AVG 0.300849 MAX 0.320732 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 12941.2 LOAD: AVG 0.300849 MAX 0.316975 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 12941.2 LDB: =============== DONE WITH MIGRATION ================ 12941.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43992000 92.4906 160.567 -164.915 160.567 -281.984 -187.142 -164.915 -187.142 -136.09 GPRESSURE: 43992000 188.481 168.463 -135.602 149.53 -295.158 -146.16 -233.823 -254.781 -123.5 PRESSAVG: 43992000 -60.5607 -31.1755 32.6552 -31.1755 39.5328 -59.9127 32.6552 -59.9127 -10.824 GPRESSAVG: 43992000 -61.6944 -31.5275 33.9364 -32.1483 40.1698 -58.4849 32.5648 -56.3276 -11.4411 TIMING: 43992000 CPU: 12939.7, 0.00851791/step Wall: 12939.7, 0.00851791/step, 14.2154 hours remaining, 3856.718750 MB of memory in use. ENERGY: 43992000 1833.6850 10412.1711 6909.5174 71.4448 -67734.2807 -775.4638 0.0000 0.0000 22007.7558 -27275.1706 311.0508 -49282.9264 -27110.2662 310.5999 -108.5279 -76.7254 310490.3423 -10.6173 -10.9886 PRESSURE: 43992500 248.808 154.171 324.297 154.171 -59.5524 -381.942 324.297 -381.942 -242.497 GPRESSURE: 43992500 422.734 38.2188 392.1 370.047 -105.309 -370.191 300.164 -514.259 -333.045 PRESSAVG: 43992500 -91.3097 10.6632 49.6017 10.6632 -1.36661 -23.2782 49.6017 -23.2782 -4.75288 GPRESSAVG: 43992500 -90.1308 8.78433 49.7398 13.0337 1.08819 -23.9825 51.2213 -22.7122 -3.66592 TIMING: 43992500 CPU: 12943.9, 0.00845886/step Wall: 12943.9, 0.00845886/step, 14.1157 hours remaining, 3856.718750 MB of memory in use. ENERGY: 43992500 1868.8062 10383.7611 6797.6964 89.2853 -67946.9549 -547.8721 0.0000 0.0000 21822.4020 -27532.8759 308.4310 -49355.2779 -27369.3932 309.5306 -17.7473 -5.2069 310681.0304 -32.4764 -30.9028 PRESSURE: 43993000 -563.181 363.703 -397.256 363.703 -433.988 -73.2051 -397.256 -73.2051 106.103 GPRESSURE: 43993000 -484.466 282.568 -438.624 391.051 -451.014 -24.2982 -306.397 -0.147345 109.711 PRESSAVG: 43993000 -21.3803 -23.8096 28.4563 -23.8096 115.721 8.82968 28.4563 8.82968 32.8665 GPRESSAVG: 43993000 -18.4988 -20.4454 25.3106 -23.129 116.222 8.65357 29.1657 7.29123 33.1292 TIMING: 43993000 CPU: 12948.2, 0.0084906/step Wall: 12948.2, 0.00849061/step, 14.1675 hours remaining, 3856.718750 MB of memory in use. ENERGY: 43993000 1876.0772 10430.5174 6796.5902 101.8139 -67565.5009 -639.0043 0.0000 0.0000 21881.6992 -27117.8073 309.2691 -48999.5065 -26941.2982 310.7157 -297.0221 -275.2562 311435.0756 42.4023 43.6174 PRESSURE: 43993500 -301.183 255.015 -130.996 255.015 42.7409 1.50694 -130.996 1.50694 124.842 GPRESSURE: 43993500 -257.697 308.345 -211.139 168.807 157.097 156.871 -224.912 -178.728 -22.7375 PRESSAVG: 43993500 -23.5575 9.88154 43.7423 9.88154 37.4747 9.94436 43.7423 9.94436 7.46976 GPRESSAVG: 43993500 -23.7233 10.9829 44.9664 9.05577 37.1614 7.91734 42.4468 11.7535 6.86209 TIMING: 43993500 CPU: 12952.4, 0.00843319/step Wall: 12952.4, 0.00843319/step, 14.0705 hours remaining, 3856.718750 MB of memory in use. ENERGY: 43993500 1911.8360 10416.7939 6838.1311 86.0048 -67701.4225 -595.4509 0.0000 0.0000 21874.2805 -27169.8270 309.1643 -49044.1075 -26999.6621 311.2857 -44.5335 -41.1126 310143.1227 7.1290 6.7667 LDB: ============= START OF LOAD BALANCING ============== 12954.4 LDB: ============== END OF LOAD BALANCING =============== 12954.4 LDB: =============== DONE WITH MIGRATION ================ 12954.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12954.7 LDB: Largest compute 130 load 0.042335 is 14.1% of average load 0.300281 LDB: Average compute 0.010267 is 3.4% of average load 0.300281 LDB: TIME 12954.7 LOAD: AVG 0.300281 MAX 0.322975 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 12954.7 LOAD: AVG 0.300281 MAX 0.322975 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 12954.7 LOAD: AVG 0.300281 MAX 0.316381 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 12954.7 LDB: =============== DONE WITH MIGRATION ================ 12954.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43994000 526.808 294.158 97.5073 294.158 -213.562 -129.19 97.5073 -129.19 -520.288 GPRESSURE: 43994000 620.277 232.078 229.559 173.237 -231.171 -98.8779 -1.98973 -232.022 -518.288 PRESSAVG: 43994000 -34.1483 10.0782 2.21071 10.0782 63.8753 35.2754 2.21071 35.2754 -48.9295 GPRESSAVG: 43994000 -34.6342 9.5378 0.838758 7.34824 65.0702 35.2496 1.93762 35.2322 -50.3799 TIMING: 43994000 CPU: 12956.6, 0.00849327/step Wall: 12956.6, 0.00849327/step, 14.1696 hours remaining, 3856.718750 MB of memory in use. ENERGY: 43994000 1874.1518 10344.7673 6790.3284 87.6880 -67730.6012 -555.9901 0.0000 0.0000 22121.4849 -27068.1708 312.6582 -49189.6557 -26883.5073 310.0049 -69.0141 -43.0607 311336.8102 -6.4009 -6.6480 PRESSURE: 43994500 431.678 62.5518 -372.647 62.5518 49.2765 200.76 -372.647 200.76 -478.333 GPRESSURE: 43994500 318.443 50.68 -91.252 -1.22177 295.465 246.587 -291.732 75.5544 -532.556 PRESSAVG: 43994500 2.15479 20.9009 71.2426 20.9009 -5.67447 36.0718 71.2426 36.0718 -17.5232 GPRESSAVG: 43994500 3.29415 19.7037 71.5358 20.4008 -4.83772 36.0278 73.3118 36.9654 -17.2412 TIMING: 43994500 CPU: 12960.9, 0.00851291/step Wall: 12960.9, 0.00851291/step, 14.2012 hours remaining, 3856.718750 MB of memory in use. ENERGY: 43994500 1874.5021 10280.7774 6838.8432 76.2809 -67930.2517 -490.1681 0.0000 0.0000 21900.7042 -27449.3121 309.5377 -49350.0163 -27274.4819 310.3852 0.8739 27.1176 309783.1267 -7.0143 -6.2616 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 -33.4095 94.3239 -126.409 94.3239 -348.768 392.694 -126.409 392.694 41.5672 GPRESSURE: 43995000 -27.2206 120.495 -95.13 189.14 -331.413 274.258 -229.843 309.694 -56.4009 PRESSAVG: 43995000 -4.54933 29.573 -4.5831 29.573 29.3422 51.8939 -4.5831 51.8939 -11.9766 GPRESSAVG: 43995000 -4.39222 28.0861 -6.37884 31.7555 28.1201 51.6063 -4.80288 52.419 -10.4645 TIMING: 43995000 CPU: 12965.2, 0.00850808/step Wall: 12965.2, 0.00850809/step, 14.192 hours remaining, 3856.718750 MB of memory 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 1814.7694 10433.3823 6843.9962 90.2577 -67624.8744 -777.9612 0.0000 0.0000 21920.6212 -27299.8087 309.8192 -49220.4299 -27116.1596 310.0113 -113.5366 -138.3448 310334.1010 4.2721 4.4211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43995000 LDB: ============= START OF LOAD BALANCING ============== 12968 LDB: ============== END OF LOAD BALANCING =============== 12968 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12968 LDB: ============= START OF LOAD BALANCING ============== 12968.3 LDB: Largest compute 2942 load 0.044469 is 14.7% of average load 0.301774 LDB: Average compute 0.010269 is 3.4% of average load 0.301774 LDB: TIME 12968.3 LOAD: AVG 0.301774 MAX 0.325348 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 12968.3 LOAD: AVG 0.301774 MAX 0.325348 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 12968.3 LOAD: AVG 0.301774 MAX 0.317978 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 12968.3 LDB: =============== DONE WITH MIGRATION ================ 12968.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43995500 -173.608 98.4803 -230.299 98.4803 -41.8359 -308.949 -230.299 -308.949 -244.519 GPRESSURE: 43995500 -91.4605 67.4065 -246.181 87.6198 98.7363 -522.189 -399.044 -235.359 -444.983 PRESSAVG: 43995500 -11.8001 23.2157 39.6504 23.2157 21.6359 49.0256 39.6504 49.0256 5.0189 GPRESSAVG: 43995500 -12.3569 23.9188 41.4702 20.1098 22.6683 49.0411 38.8021 50.6705 6.60324 TIMING: 43995500 CPU: 12969.4, 0.00852997/step Wall: 12969.4, 0.00852997/step, 14.2273 hours remaining, 3856.718750 MB of memory in use. ENERGY: 43995500 1827.3990 10187.9382 6819.8092 83.0163 -67643.4551 -707.3204 0.0000 0.0000 22079.4068 -27353.2060 312.0634 -49432.6128 -27171.6190 309.5769 -153.3208 -145.9025 310416.6199 4.9516 5.6382 PRESSURE: 43996000 -358.09 -383.699 225.991 -383.699 390.914 178.663 225.991 178.663 175.923 GPRESSURE: 43996000 -165.733 -504.399 300.578 -460.266 433.03 277.7 9.99516 142.667 -40.8501 PRESSAVG: 43996000 -5.64282 -43.5462 -25.6109 -43.5462 58.0085 29.5752 -25.6109 29.5752 18.5406 GPRESSAVG: 43996000 -8.19001 -43.3558 -25.4192 -43.4314 58.22 28.3484 -26.4259 27.7196 19.7134 TIMING: 43996000 CPU: 12973.7, 0.00851594/step Wall: 12973.7, 0.00851595/step, 14.2027 hours remaining, 3856.718750 MB of memory in use. ENERGY: 43996000 1872.0163 10431.7958 6855.8861 82.3911 -67727.1443 -727.8528 0.0000 0.0000 21842.5885 -27370.3192 308.7163 -49212.9078 -27201.5154 308.7910 69.5824 75.4821 310617.2901 23.6354 23.2478 PRESSURE: 43996500 -934.406 78.4366 4.26676 78.4366 -373.902 24.4033 4.26676 24.4033 -704.678 GPRESSURE: 43996500 -838.136 69.9828 98.9382 115.884 -541.399 87.2054 10.6302 32.5879 -617.312 PRESSAVG: 43996500 -28.1449 16.7591 39.6578 16.7591 39.6019 -51.0672 39.6578 -51.0672 -16.8041 GPRESSAVG: 43996500 -27.6817 18.3766 41.0763 15.4687 39.3836 -52.2704 41.408 -51.3917 -18.3958 TIMING: 43996500 CPU: 12977.9, 0.00851667/step Wall: 12977.9, 0.00851667/step, 14.2027 hours remaining, 3856.718750 MB of memory in use. ENERGY: 43996500 1912.7530 10305.9988 6845.8173 85.7773 -67779.4001 -674.8682 0.0000 0.0000 21829.1774 -27474.7446 308.5268 -49303.9220 -27305.3224 309.8129 -670.9954 -665.6156 312136.4613 -1.7823 -2.2313 LDB: ============= START OF LOAD BALANCING ============== 12981.6 LDB: ============== END OF LOAD BALANCING =============== 12981.6 LDB: =============== DONE WITH MIGRATION ================ 12981.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12981.9 LDB: Largest compute 145 load 0.043299 is 14.3% of average load 0.302048 LDB: Average compute 0.010237 is 3.4% of average load 0.302048 LDB: TIME 12981.9 LOAD: AVG 0.302048 MAX 0.325884 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 12981.9 LOAD: AVG 0.302048 MAX 0.325884 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 12981.9 LOAD: AVG 0.302048 MAX 0.31835 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 12982 LDB: =============== DONE WITH MIGRATION ================ 12982 Info: useSync: 1 useProxySync: 0 PRESSURE: 43997000 -1039.71 -177.627 133 -177.627 -142.574 153.651 133 153.651 -733.848 GPRESSURE: 43997000 -1008.17 -326.458 45.0024 -181.913 -315.764 224.155 162.178 88.3444 -518.924 PRESSAVG: 43997000 -44.6666 -3.68555 -33.541 -3.68555 -7.42553 25.0733 -33.541 25.0733 -9.2445 GPRESSAVG: 43997000 -48.123 -3.50831 -35.0588 -1.46447 -6.26219 25.6453 -33.1471 24.9519 -7.48438 TIMING: 43997000 CPU: 12982.2, 0.00855558/step Wall: 12982.2, 0.00855558/step, 14.2664 hours remaining, 3856.718750 MB of memory in use. ENERGY: 43997000 1912.0669 10293.6669 6794.1288 80.0425 -67561.4729 -785.2720 0.0000 0.0000 21677.6496 -27589.1903 306.3851 -49266.8398 -27418.9433 308.3084 -638.7099 -614.2848 311000.0147 -20.4456 -20.6232 PRESSURE: 43997500 -229.345 49.4398 -136.645 49.4398 -350.936 -309.195 -136.645 -309.195 -59.4118 GPRESSURE: 43997500 -112.893 51.5576 73.993 41.3662 -386.27 -238.209 -190.955 -227.593 -28.474 PRESSAVG: 43997500 -65.5026 -10.6847 -53.9539 -10.6847 48.9609 28.2984 -53.9539 28.2984 -15.9203 GPRESSAVG: 43997500 -64.3046 -9.73424 -52.4715 -10.5751 48.3159 28.1559 -52.1511 27.7204 -14.1347 TIMING: 43997500 CPU: 12986.5, 0.00856468/step Wall: 12986.5, 0.00856468/step, 14.2804 hours remaining, 3856.718750 MB of memory in use. ENERGY: 43997500 1918.1101 10326.8098 6842.3710 102.7894 -67741.6871 -606.9867 0.0000 0.0000 21835.9352 -27322.6583 308.6223 -49158.5934 -27156.2151 308.6644 -213.2308 -175.8790 311611.2428 -10.8206 -10.0411 PRESSURE: 43998000 40.4245 176.678 95.2092 176.678 -14.2691 262.547 95.2092 262.547 3.80534 GPRESSURE: 43998000 74.6445 398.475 12.6907 -29.4703 12.8875 274.851 52.1031 180.819 44.8484 PRESSAVG: 43998000 -5.45341 13.8636 24.5552 13.8636 3.51894 -9.1071 24.5552 -9.1071 -7.50721 GPRESSAVG: 43998000 -4.07124 13.4354 24.1597 13.907 5.23139 -8.35647 23.711 -9.05933 -7.04656 TIMING: 43998000 CPU: 12990.7, 0.00847095/step Wall: 12990.7, 0.00847096/step, 14.123 hours remaining, 3856.718750 MB of memory in use. ENERGY: 43998000 1903.6460 10454.3151 6866.3998 90.5951 -67575.1926 -825.9291 0.0000 0.0000 22035.6398 -27050.5259 311.4449 -49086.1657 -26875.0061 311.1218 9.9869 44.1268 310509.0843 -3.1472 -1.9621 LDB: ============= START OF LOAD BALANCING ============== 12995.2 LDB: ============== END OF LOAD BALANCING =============== 12995.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12995.2 LDB: ============= START OF LOAD BALANCING ============== 12995.6 LDB: Largest compute 130 load 0.042411 is 14.1% of average load 0.301335 LDB: Average compute 0.010277 is 3.4% of average load 0.301335 LDB: TIME 12995.6 LOAD: AVG 0.301335 MAX 0.321532 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 12995.6 LOAD: AVG 0.301335 MAX 0.321532 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 12995.6 LOAD: AVG 0.301335 MAX 0.317816 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 12995.6 LDB: =============== DONE WITH MIGRATION ================ 12995.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43998500 -134.057 -208.648 -153.726 -208.648 6.01507 112.67 -153.726 112.67 -276.329 GPRESSURE: 43998500 -18.5246 -67.1647 -151.142 -129.936 19.0562 132.438 -178.454 91.9949 -393.601 PRESSAVG: 43998500 30.781 -9.60915 -19.625 -9.60915 -26.989 -0.0590239 -19.625 -0.0590239 -9.83657 GPRESSAVG: 43998500 30.44 -9.31944 -18.9513 -11.6997 -24.3715 -1.03402 -18.6581 1.00089 -10.088 TIMING: 43998500 CPU: 12995, 0.00854493/step Wall: 12995, 0.00854493/step, 14.2451 hours remaining, 3856.718750 MB of memory in use. ENERGY: 43998500 1876.5724 10391.6314 6843.0024 84.4347 -67601.7101 -785.9309 0.0000 0.0000 21982.6187 -27209.3813 310.6955 -49192.0001 -27041.8433 310.5011 -134.7903 -131.0232 311561.5667 -2.0149 -1.3398 PRESSURE: 43999000 299.387 -126.13 -37.0488 -126.13 38.5658 -115.567 -37.0488 -115.567 276.587 GPRESSURE: 43999000 286.962 -230.69 3.82243 -267.47 84.6879 -221.375 -56.6843 96.2864 344.645 PRESSAVG: 43999000 15.7266 29.0732 -23.3924 29.0732 -0.576188 21.5993 -23.3924 21.5993 10.7893 GPRESSAVG: 43999000 15.707 27.8533 -23.0624 29.311 -0.52867 24.0439 -24.8377 20.0783 8.62069 TIMING: 43999000 CPU: 12999.3, 0.00854515/step Wall: 12999.3, 0.00854516/step, 14.2443 hours remaining, 3856.718750 MB of memory in use. ENERGY: 43999000 1861.7966 10524.9039 6817.4179 88.2075 -67755.7827 -607.3426 0.0000 0.0000 22032.3087 -27038.4908 311.3978 -49070.7995 -26867.6630 311.6145 204.8468 238.7651 310016.6853 8.6466 7.9330 PRESSURE: 43999500 89.7327 -131.834 -154.435 -131.834 66.5435 131.838 -154.435 131.838 -287.255 GPRESSURE: 43999500 143.636 87.6299 -70.2503 -43.1279 33.5842 133.831 -12.0857 136.966 -277.318 PRESSAVG: 43999500 21.9269 54.259 -25.4117 54.259 -15.8699 29.7355 -25.4117 29.7355 16.6518 GPRESSAVG: 43999500 22.1203 54.7919 -24.9132 53.7061 -18.7468 29.902 -22.1731 28.911 16.7266 TIMING: 43999500 CPU: 13003.5, 0.00853088/step Wall: 13003.5, 0.00853088/step, 14.2193 hours remaining, 3856.718750 MB of memory in use. ENERGY: 43999500 1890.5887 10398.8129 6842.6590 81.3556 -67493.6087 -796.1240 0.0000 0.0000 21898.9084 -27177.4080 309.5123 -49076.3165 -27005.8932 310.7233 -43.6597 -33.3659 311574.2724 7.5696 6.7000 LDB: ============= START OF LOAD BALANCING ============== 13008.9 LDB: ============== END OF LOAD BALANCING =============== 13008.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13008.9 LDB: ============= START OF LOAD BALANCING ============== 13009.3 LDB: Largest compute 2961 load 0.041225 is 13.7% of average load 0.301359 LDB: Average compute 0.010251 is 3.4% of average load 0.301359 LDB: TIME 13009.3 LOAD: AVG 0.301359 MAX 0.323181 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13009.3 LOAD: AVG 0.301359 MAX 0.323181 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13009.3 LOAD: AVG 0.301359 MAX 0.317709 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13009.3 LDB: =============== DONE WITH MIGRATION ================ 13009.3 Info: useSync: 1 useProxySync: 0 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: 44000000 168.048 291.374 -60.9354 291.374 -203.213 167.11 -60.9354 167.11 109.243 GPRESSURE: 44000000 132.11 139.049 -175.513 340.74 -282.022 207.48 -114.542 56.5343 300.971 PRESSAVG: 44000000 -51.2346 10.7388 -16.5228 10.7388 86.7613 32.9877 -16.5228 32.9877 1.84227 GPRESSAVG: 44000000 -52.2202 12.0142 -18.0528 10.8805 87.1292 32.2388 -18.381 30.7533 1.59907 TIMING: 44000000 CPU: 13007.8, 0.0085747/step Wall: 13007.8, 0.0085747/step, 14.2912 hours remaining, 3856.718750 MB of memory 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 1834.1626 10292.1916 6831.9196 72.4595 -67596.6530 -762.6639 0.0000 0.0000 22158.3008 -27170.2828 313.1785 -49328.5835 -26992.4878 310.5613 24.6928 50.3530 311027.9001 12.4563 12.1693 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44000000 PRESSURE: 44000500 121.283 -186.002 276.603 -186.002 -64.4901 186.055 276.603 186.055 -88.4033 GPRESSURE: 44000500 124.607 -186.934 435.598 -103.323 59.7958 230.222 347.045 256.634 -161.783 PRESSAVG: 44000500 -5.88421 13.963 19.734 13.963 -6.8985 19.9203 19.734 19.9203 2.15518 GPRESSAVG: 44000500 -5.94596 13.1269 20.15 12.5268 -8.70466 19.3365 18.4399 20.2196 1.81676 TIMING: 44000500 CPU: 13012.1, 0.00847985/step Wall: 13012.1, 0.00847985/step, 14.1319 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44000500 1885.9593 10327.4289 6860.7242 71.6041 -67680.9245 -688.6017 0.0000 0.0000 21911.6413 -27312.1685 309.6923 -49223.8098 -27141.0349 310.1807 -10.5368 7.5398 312009.2729 -3.5425 -4.2780 PRESSURE: 44001000 386.607 74.9995 -105.004 74.9995 17.5539 -200.448 -105.004 -200.448 179.564 GPRESSURE: 44001000 435.985 112.525 50.6919 -66.1317 4.09478 -250.215 -132.826 -253.151 216.921 PRESSAVG: 44001000 -41.0255 -9.07091 8.39749 -9.07091 59.9868 -22.5929 8.39749 -22.5929 4.92165 GPRESSAVG: 44001000 -40.7893 -7.81004 8.14698 -10.7713 59.8365 -23.9163 8.04863 -21.7676 6.03749 TIMING: 44001000 CPU: 13016.3, 0.00849388/step Wall: 13016.3, 0.00849388/step, 14.1541 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44001000 1887.1678 10427.5671 6826.6389 72.8749 -67820.2815 -587.3414 0.0000 0.0000 22053.5149 -27139.8593 311.6975 -49193.3742 -26971.6797 311.4263 194.5750 219.0002 310967.4979 7.9610 8.3616 PRESSURE: 44001500 275.655 13.8311 -320.271 13.8311 203.056 -10.9776 -320.271 -10.9776 934.021 GPRESSURE: 44001500 394.874 -86.1375 -182.388 6.76715 185.928 269.418 -188.627 -206.897 878.474 PRESSAVG: 44001500 29.297 9.43147 -1.01118 9.43147 4.37206 -24.2568 -1.01118 -24.2568 -10.2876 GPRESSAVG: 44001500 29.0426 9.49912 -0.312383 8.6984 5.02302 -25.222 -0.638688 -24.1588 -9.70025 TIMING: 44001500 CPU: 13020.6, 0.00849964/step Wall: 13020.6, 0.00849964/step, 14.1625 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44001500 1839.2765 10279.6941 6843.4791 82.5914 -67851.1504 -497.1089 0.0000 0.0000 22005.3093 -27297.9088 311.0162 -49303.2181 -27116.6597 311.2403 470.9108 486.4252 311539.0611 7.7938 8.1218 LDB: ============= START OF LOAD BALANCING ============== 13022.5 LDB: ============== END OF LOAD BALANCING =============== 13022.5 LDB: =============== DONE WITH MIGRATION ================ 13022.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13022.9 LDB: Largest compute 130 load 0.044003 is 14.7% of average load 0.299641 LDB: Average compute 0.010227 is 3.4% of average load 0.299641 LDB: TIME 13022.9 LOAD: AVG 0.299641 MAX 0.324353 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13022.9 LOAD: AVG 0.299641 MAX 0.324353 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13022.9 LOAD: AVG 0.299641 MAX 0.315718 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13022.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13022.9 PRESSURE: 44002000 384.997 -9.2019 -209.32 -9.2019 -461.329 24.8883 -209.32 24.8883 511.469 GPRESSURE: 44002000 304.672 92.6351 -73.4605 152.198 -284.123 21.1416 -93.454 -250.799 548.757 PRESSAVG: 44002000 -68.9319 24.8301 3.07431 24.8301 17.6023 -5.41395 3.07431 -5.41395 24.4662 GPRESSAVG: 44002000 -69.811 26.3516 3.49809 23.7461 18.8645 -5.39057 2.66395 -6.00213 24.7677 TIMING: 44002000 CPU: 13024.8, 0.0084833/step Wall: 13024.8, 0.0084833/step, 14.1341 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44002000 1854.9368 10346.4759 6776.9044 79.3510 -67601.0743 -641.2352 0.0000 0.0000 22026.8329 -27157.8084 311.3204 -49184.6414 -26986.7562 310.7940 145.0458 189.7687 311534.5239 -8.9545 -8.7263 PRESSURE: 44002500 -504.453 597.702 15.0875 597.702 -174.994 55.0096 15.0875 55.0096 -624.253 GPRESSURE: 44002500 -545.514 465.105 160.557 457.256 -134.293 172.897 127.409 155.498 -539.727 PRESSAVG: 44002500 -86.637 32.6399 33.7644 32.6399 73.2513 -32.9561 33.7644 -32.9561 -13.13 GPRESSAVG: 44002500 -85.7141 32.1211 32.9965 31.4543 73.5719 -33.7049 33.8719 -33.9576 -13.2779 TIMING: 44002500 CPU: 13029, 0.00845437/step Wall: 13029, 0.00845437/step, 14.0847 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44002500 1881.8998 10502.9858 6794.0904 79.2295 -67452.8571 -713.5618 0.0000 0.0000 21748.5640 -27159.6495 307.3874 -48908.2134 -26985.7653 310.6281 -434.5667 -406.5111 313327.2538 -8.8386 -8.4734 PRESSURE: 44003000 -1.17815 -112.804 -96.7148 -112.804 -440.148 187.093 -96.7148 187.093 -472.376 GPRESSURE: 44003000 -59.2137 -45.6064 -45.268 157.927 -369.089 114.94 92.9128 298.096 -411.159 PRESSAVG: 44003000 -34.9446 67.3292 -10.5789 67.3292 -2.26428 -32.1069 -10.5789 -32.1069 29.1666 GPRESSAVG: 44003000 -35.5584 65.1044 -9.86277 70.9601 0.352203 -32.2806 -10.2376 -32.9717 28.7396 TIMING: 44003000 CPU: 13033.3, 0.00851252/step Wall: 13033.3, 0.00851252/step, 14.1804 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44003000 1903.8248 10474.2994 6811.1431 83.8532 -67728.5079 -679.2752 0.0000 0.0000 22116.7943 -27017.8684 312.5919 -49134.6626 -26843.7405 311.1023 -304.5673 -279.8205 312116.1893 -2.6808 -2.1556 LDB: ============= START OF LOAD BALANCING ============== 13036.1 LDB: ============== END OF LOAD BALANCING =============== 13036.1 LDB: =============== DONE WITH MIGRATION ================ 13036.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13036.4 LDB: Largest compute 145 load 0.042200 is 14.1% of average load 0.299854 LDB: Average compute 0.010225 is 3.4% of average load 0.299854 LDB: TIME 13036.4 LOAD: AVG 0.299854 MAX 0.325131 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13036.5 LOAD: AVG 0.299854 MAX 0.325131 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13036.5 LOAD: AVG 0.299854 MAX 0.316194 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13036.5 LDB: =============== DONE WITH MIGRATION ================ 13036.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44003500 33.3294 113.486 156.464 113.486 -302.285 -111.594 156.464 -111.594 227.276 GPRESSURE: 44003500 -44.2729 -35.4579 -1.9769 116.769 -322.744 -26.897 -103.841 36.2289 370.945 PRESSAVG: 44003500 -13.8888 33.1185 10.4718 33.1185 -3.39195 -19.016 10.4718 -19.016 15.2675 GPRESSAVG: 44003500 -14.9277 34.7417 11.9433 30.4291 -5.16731 -16.8158 10.234 -18.8375 15.8307 TIMING: 44003500 CPU: 13037.5, 0.0085193/step Wall: 13037.5, 0.0085193/step, 14.1906 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44003500 1882.7385 10411.9093 6784.4883 95.8400 -67740.6563 -548.5507 0.0000 0.0000 21971.0242 -27143.2067 310.5316 -49114.2310 -26968.7677 310.8373 -13.8932 1.3095 312364.7246 -0.6711 -1.4214 PRESSURE: 44004000 -369.998 195.865 -67.7263 195.865 -609.042 -396.651 -67.7263 -396.651 -84.5099 GPRESSURE: 44004000 -321.831 116.977 79.0366 75.6806 -576.204 -321.145 -141.805 -358.882 1.80512 PRESSAVG: 44004000 88.9514 -28.8111 0.216483 -28.8111 -91.876 -34.1807 0.216483 -34.1807 6.69173 GPRESSAVG: 44004000 90.8409 -28.7637 -0.630577 -30.4416 -92.8461 -34.6054 0.844049 -34.4702 7.20486 TIMING: 44004000 CPU: 13041.8, 0.00850904/step Wall: 13041.8, 0.00850904/step, 14.1723 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44004000 1842.7053 10238.6411 6863.6731 87.5977 -67696.0028 -803.4297 0.0000 0.0000 21955.2146 -27511.6007 310.3082 -49466.8153 -27344.7211 309.6395 -354.5165 -298.7435 312361.2619 1.2557 1.7332 PRESSURE: 44004500 -35.6998 65.1586 294.789 65.1586 -288.109 361.682 294.789 361.682 -883.438 GPRESSURE: 44004500 -76.8276 -101.869 292.234 -30.6839 -369.992 343.535 161.812 363.207 -758.711 PRESSAVG: 44004500 40.0303 14.4536 -6.07533 14.4536 -87.0355 -32.3783 -6.07533 -32.3783 8.26283 GPRESSAVG: 44004500 38.586 15.1174 -7.67761 16.2627 -85.8495 -33.2622 -9.16787 -33.2383 8.14536 TIMING: 44004500 CPU: 13046.1, 0.00856219/step Wall: 13046.1, 0.00856219/step, 14.2596 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44004500 1852.0199 10305.3681 6823.5595 91.4313 -67354.4411 -869.6756 0.0000 0.0000 21790.7974 -27360.9403 307.9843 -49151.7378 -27182.3764 309.6329 -402.4157 -401.8437 312378.0078 -12.9141 -13.0394 LDB: ============= START OF LOAD BALANCING ============== 13049.8 LDB: ============== END OF LOAD BALANCING =============== 13049.8 LDB: =============== DONE WITH MIGRATION ================ 13049.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13050.1 LDB: Largest compute 130 load 0.043522 is 14.6% of average load 0.298493 LDB: Average compute 0.010210 is 3.4% of average load 0.298493 LDB: TIME 13050.1 LOAD: AVG 0.298493 MAX 0.330424 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13050.1 LOAD: AVG 0.298493 MAX 0.330424 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13050.2 LOAD: AVG 0.298493 MAX 0.314556 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13050.2 LDB: =============== DONE WITH MIGRATION ================ 13050.2 Info: useSync: 1 useProxySync: 0 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 529.53 -42.5873 82.0586 -42.5873 86.7581 424.172 82.0586 424.172 123.317 GPRESSURE: 44005000 575.37 -159.244 105.83 -67.8542 105.955 289.083 183.192 576.703 185.26 PRESSAVG: 44005000 100.289 24.6996 55.2866 24.6996 -73.3895 1.31105 55.2866 1.31105 -2.8339 GPRESSAVG: 44005000 101.855 21.2711 54.145 24.5329 -73.4384 6.34056 55.4044 2.8285 -3.3936 TIMING: 44005000 CPU: 13050.4, 0.00863212/step Wall: 13050.4, 0.00863212/step, 14.3749 hours remaining, 3856.718750 MB of memory 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 1829.1068 10353.3132 6880.4938 71.3242 -67903.8150 -534.0289 0.0000 0.0000 21833.5584 -27470.0474 308.5887 -49303.6058 -27297.1697 309.4795 246.5350 288.8620 312148.9716 8.0219 8.3411 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44005000 PRESSURE: 44005500 478.802 -431.381 57.7757 -431.381 -87.1497 133.154 57.7757 133.154 -76.5429 GPRESSURE: 44005500 448.538 -506.45 -11.2952 -390.97 -165.564 144.311 195.112 179.337 113.781 PRESSAVG: 44005500 56.7264 -11.6719 -47.9806 -11.6719 1.71921 -3.07057 -47.9806 -3.07057 15.0879 GPRESSAVG: 44005500 57.7675 -9.76089 -48.0568 -10.0614 0.760922 -3.90314 -48.0532 -4.10298 15.3434 TIMING: 44005500 CPU: 13054.7, 0.00852912/step Wall: 13054.7, 0.00852912/step, 14.2022 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44005500 1847.6735 10429.5249 6792.3761 76.4882 -67876.3432 -660.7419 0.0000 0.0000 21998.7237 -27392.2987 310.9231 -49391.0224 -27217.6730 310.0319 105.0365 132.2517 310592.9160 24.5112 24.6239 PRESSURE: 44006000 -498.203 146.253 59.8702 146.253 -274.55 94.5786 59.8702 94.5786 407.799 GPRESSURE: 44006000 -456.258 37.3619 34.381 -18.8675 -240.809 -16.3068 195.681 142.943 420.32 PRESSAVG: 44006000 64.0289 -20.1564 4.5486 -20.1564 -3.92149 -15.3261 4.5486 -15.3261 -0.14488 GPRESSAVG: 44006000 62.728 -22.2294 5.31332 -21.0504 -3.64886 -12.9768 6.13728 -14.6275 -0.505792 TIMING: 44006000 CPU: 13058.9, 0.00849205/step Wall: 13058.9, 0.00849205/step, 14.1393 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44006000 1871.7585 10417.3436 6834.1962 78.6905 -67799.1925 -776.9878 0.0000 0.0000 21970.3758 -27403.8157 310.5224 -49374.1915 -27227.1749 310.3659 -121.6515 -92.2489 311827.8298 19.9875 19.5244 LDB: ============= START OF LOAD BALANCING ============== 13063.4 LDB: ============== END OF LOAD BALANCING =============== 13063.4 LDB: =============== DONE WITH MIGRATION ================ 13063.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13063.8 LDB: Largest compute 130 load 0.044894 is 15.0% of average load 0.300143 LDB: Average compute 0.010231 is 3.4% of average load 0.300143 LDB: TIME 13063.8 LOAD: AVG 0.300143 MAX 0.324354 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13063.8 LOAD: AVG 0.300143 MAX 0.324354 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13063.8 LOAD: AVG 0.300143 MAX 0.316625 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13063.8 LDB: =============== DONE WITH MIGRATION ================ 13063.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44006500 -238.776 -528.419 111.144 -528.419 -676.707 71.3304 111.144 71.3304 -298.846 GPRESSURE: 44006500 -264.936 -592.485 191.394 -473.354 -619.634 99.4936 -163.083 141.225 -273.752 PRESSAVG: 44006500 1.88494 -24.4636 21.1147 -24.4636 -52.1753 -12.1662 21.1147 -12.1662 -21.4247 GPRESSAVG: 44006500 1.38897 -24.8176 21.9361 -24.5134 -53.1865 -11.8195 22.727 -11.8033 -21.6846 TIMING: 44006500 CPU: 13063.1, 0.0084729/step Wall: 13063.1, 0.0084729/step, 14.1062 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44006500 1891.9975 10467.7988 6864.8878 94.0345 -67557.4639 -876.2115 0.0000 0.0000 22152.1612 -26962.7955 313.0917 -49114.9567 -26785.0200 311.0656 -404.7764 -386.1075 312566.2366 -23.9050 -24.4940 PRESSURE: 44007000 -157.809 42.2731 -149.14 42.2731 -348.726 -33.6678 -149.14 -33.6678 -414.202 GPRESSURE: 44007000 -346.134 51.9076 -49.6177 182.79 -113.1 -89.4066 -164.538 -47.137 -373.449 PRESSAVG: 44007000 -5.76277 -2.02039 25.6547 -2.02039 13.099 -68.1 25.6547 -68.1 15.3735 GPRESSAVG: 44007000 -3.53293 -2.83476 24.481 -0.532624 12.113 -70.4354 26.6766 -68.8345 16.0166 TIMING: 44007000 CPU: 13067.4, 0.0084317/step Wall: 13067.4, 0.0084317/step, 14.0364 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44007000 1859.6247 10397.7918 6851.3077 103.0836 -67536.3793 -704.6386 0.0000 0.0000 21908.3970 -27120.8130 309.6464 -49029.2101 -26948.1762 311.5719 -306.9123 -277.5607 311707.3385 7.5699 8.1989 PRESSURE: 44007500 488.357 -7.71649 117.975 -7.71649 822.434 28.1408 117.975 28.1408 465.576 GPRESSURE: 44007500 393.639 -140.519 299.283 45.9855 825.071 83.8628 150.591 -92.6307 549.487 PRESSAVG: 44007500 42.8591 -39.2623 41.8082 -39.2623 -61.2258 22.4178 41.8082 22.4178 1.03942 GPRESSAVG: 44007500 39.8537 -38.7893 42.0436 -40.0871 -61.44 23.4739 45.2541 19.8016 1.71462 TIMING: 44007500 CPU: 13071.6, 0.00847589/step Wall: 13071.6, 0.00847589/step, 14.1088 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44007500 1850.3385 10379.5628 6809.5028 84.5652 -67742.0933 -600.9555 0.0000 0.0000 21914.6921 -27304.3875 309.7354 -49219.0796 -27133.2141 310.0197 592.1220 589.3991 310251.1287 -5.7758 -6.6239 LDB: ============= START OF LOAD BALANCING ============== 13077 LDB: ============== END OF LOAD BALANCING =============== 13077 LDB: =============== DONE WITH MIGRATION ================ 13077 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13077.3 LDB: Largest compute 130 load 0.045517 is 15.1% of average load 0.300761 LDB: Average compute 0.010278 is 3.4% of average load 0.300761 LDB: TIME 13077.3 LOAD: AVG 0.300761 MAX 0.32369 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13077.3 LOAD: AVG 0.300761 MAX 0.32369 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13077.3 LOAD: AVG 0.300761 MAX 0.317221 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13077.3 LDB: =============== DONE WITH MIGRATION ================ 13077.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44008000 -35.6648 -97.2026 442.535 -97.2026 351.655 47.0988 442.535 47.0988 -75.9313 GPRESSURE: 44008000 -16.4004 -153.186 448.965 -89.9182 414.227 144.423 350.284 12.3513 -131.545 PRESSAVG: 44008000 10.7137 -19.1063 101.665 -19.1063 -30.3288 22.2038 101.665 22.2038 -21.5322 GPRESSAVG: 44008000 12.4434 -19.2937 102.371 -17.0221 -29.9011 21.5308 101.681 24.039 -24.1311 TIMING: 44008000 CPU: 13075.9, 0.00852163/step Wall: 13075.9, 0.00852163/step, 14.1838 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44008000 1842.3497 10334.8515 6811.5171 88.8052 -67660.9886 -711.9040 0.0000 0.0000 21810.3351 -27485.0340 308.2605 -49295.3691 -27311.4981 308.9089 80.0198 88.7604 311174.5196 -13.7158 -13.8629 PRESSURE: 44008500 -1.43315 167.032 177.967 167.032 -562.916 -201.359 177.967 -201.359 -380.172 GPRESSURE: 44008500 -67.3843 18.4328 123.02 275.014 -433.985 -153.724 -176.566 -218.736 -419.297 PRESSAVG: 44008500 24.3482 10.2704 -45.4596 10.2704 -18.9363 -37.6759 -45.4596 -37.6759 0.580515 GPRESSAVG: 44008500 23.6494 10.1738 -47.2765 10.4411 -20.8342 -40.2084 -45.7615 -34.6363 1.04319 TIMING: 44008500 CPU: 13080.1, 0.00846293/step Wall: 13080.1, 0.00846293/step, 14.0849 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44008500 1866.0647 10398.5196 6816.5243 75.9914 -67396.5138 -835.0795 0.0000 0.0000 21900.7379 -27173.7553 309.5382 -49074.4932 -27008.0499 310.0923 -314.8404 -306.8891 311385.9722 1.9975 1.2861 PRESSURE: 44009000 382.776 219.771 -203.508 219.771 258.226 -187.099 -203.508 -187.099 176.674 GPRESSURE: 44009000 209.949 285.245 -112.186 -13.2904 508.052 -32.652 -56.6073 -330.629 144.821 PRESSAVG: 44009000 44.4394 -1.46078 -32.473 -1.46078 -7.40599 -12.1976 -32.473 -12.1976 1.68644 GPRESSAVG: 44009000 44.2718 -2.2431 -32.2022 -2.74158 -7.78804 -12.1433 -30.5022 -13.0821 2.06202 TIMING: 44009000 CPU: 13084.3, 0.00846017/step Wall: 13084.3, 0.00846017/step, 14.0791 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44009000 1827.0033 10310.6998 6861.3795 78.6788 -67536.2714 -666.0491 0.0000 0.0000 22048.9682 -27075.5909 311.6332 -49124.5591 -26908.3016 309.9932 272.5587 287.6070 310861.3472 12.9066 12.8486 PRESSURE: 44009500 -53.4246 467.229 -33.8673 467.229 -897.5 86.5238 -33.8673 86.5238 -737.041 GPRESSURE: 44009500 84.5968 403.037 -213.755 264.619 -922.702 143.271 -79.0416 87.9414 -713.623 PRESSAVG: 44009500 -22.2878 -7.67913 2.05093 -7.67913 21.2206 -12.1171 2.05093 -12.1171 8.67203 GPRESSAVG: 44009500 -21.7541 -8.01002 1.39128 -6.40819 21.0657 -13.1282 1.47103 -11.0602 8.71661 TIMING: 44009500 CPU: 13088.6, 0.00848018/step Wall: 13088.6, 0.00848018/step, 14.1113 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44009500 1832.4505 10280.2171 6876.2484 85.5911 -67520.4870 -729.1005 0.0000 0.0000 21869.2383 -27305.8421 309.0930 -49175.0804 -27130.8343 309.5297 -562.6553 -517.2426 311438.7281 2.5349 2.6761 LDB: ============= START OF LOAD BALANCING ============== 13090.5 LDB: ============== END OF LOAD BALANCING =============== 13090.5 LDB: =============== DONE WITH MIGRATION ================ 13090.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13090.9 LDB: Largest compute 145 load 0.044268 is 14.8% of average load 0.299905 LDB: Average compute 0.010239 is 3.4% of average load 0.299905 LDB: TIME 13090.9 LOAD: AVG 0.299905 MAX 0.331534 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13090.9 LOAD: AVG 0.299905 MAX 0.331534 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13090.9 LOAD: AVG 0.299905 MAX 0.316384 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13090.9 LDB: =============== DONE WITH MIGRATION ================ 13090.9 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 44010000 -1113.4 -377.662 154.086 -377.662 -150.925 149.904 154.086 149.904 -41.1799 GPRESSURE: 44010000 -1022.94 -402.829 184.649 -383.264 -146.677 196.959 306.601 286.481 -81.054 PRESSAVG: 44010000 -51.1346 -31.3107 -4.48989 -31.3107 -41.2582 -25.6697 -4.48989 -25.6697 -26.028 GPRESSAVG: 44010000 -50.3623 -31.8824 -5.89503 -32.2144 -40.8338 -26.1636 -3.49759 -21.8743 -26.4396 TIMING: 44010000 CPU: 13092.8, 0.00851957/step Wall: 13092.8, 0.00851957/step, 14.1756 hours remaining, 3856.718750 MB of memory 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 1906.1625 10366.7587 6896.3729 88.2509 -67786.2168 -755.4751 0.0000 0.0000 21952.0437 -27332.1032 310.2633 -49284.1469 -27157.3860 310.4684 -435.1692 -416.8891 309754.7024 -39.4736 -39.2119 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44010000 PRESSURE: 44010500 -346.66 160.705 -80.4122 160.705 -285.3 -312.772 -80.4122 -312.772 -179.527 GPRESSURE: 44010500 -264.379 283.608 -102.432 220.4 -282.837 -212.669 -68.5517 -270.61 -201.042 PRESSAVG: 44010500 -69.3423 -7.26229 52.1232 -7.26229 91.8956 -99.6262 52.1232 -99.6262 14.3202 GPRESSAVG: 44010500 -71.3586 -4.8879 53.2018 -8.84857 91.9887 -99.9165 54.1844 -101.934 14.2486 TIMING: 44010500 CPU: 13097.1, 0.00852588/step Wall: 13097.1, 0.00852588/step, 14.1849 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44010500 1891.6837 10346.4453 6875.8373 94.2659 -68059.4023 -543.5685 0.0000 0.0000 21885.4795 -27509.2590 309.3225 -49394.7386 -27342.6388 308.8711 -270.4957 -249.4195 311683.7206 12.2912 11.6262 PRESSURE: 44011000 49.0568 732.724 245.784 732.724 -90.2777 -169.208 245.784 -169.208 116.25 GPRESSURE: 44011000 -56.4861 779.66 255.96 583.215 -8.23723 -66.4492 39.9257 -105.582 238.464 PRESSAVG: 44011000 7.69266 -14.0441 -8.4491 -14.0441 7.41839 -49.7419 -8.4491 -49.7419 -20.9667 GPRESSAVG: 44011000 7.29478 -15.1254 -7.78525 -13.0889 7.3325 -50.056 -9.4149 -48.9714 -19.4866 TIMING: 44011000 CPU: 13101.3, 0.00850577/step Wall: 13101.3, 0.00850577/step, 14.1503 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44011000 1837.1584 10328.5751 6842.0424 93.0279 -67787.0143 -523.4158 0.0000 0.0000 21858.3306 -27351.2957 308.9388 -49209.6263 -27182.8329 309.6484 25.0096 57.9135 311266.4319 -1.9519 -1.6198 LDB: ============= START OF LOAD BALANCING ============== 13104.2 LDB: ============== END OF LOAD BALANCING =============== 13104.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13104.2 LDB: ============= START OF LOAD BALANCING ============== 13104.5 LDB: Largest compute 145 load 0.043176 is 14.3% of average load 0.301290 LDB: Average compute 0.010276 is 3.4% of average load 0.301290 LDB: TIME 13104.5 LOAD: AVG 0.30129 MAX 0.329638 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13104.5 LOAD: AVG 0.30129 MAX 0.329638 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13104.5 LOAD: AVG 0.30129 MAX 0.317848 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13104.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13104.5 PRESSURE: 44011500 -271.742 -18.1836 302.783 -18.1836 -647.556 171.22 302.783 171.22 -69.5104 GPRESSURE: 44011500 -281.367 -180.758 309.818 -81.0638 -471.017 107.347 335.455 149.224 -202.267 PRESSAVG: 44011500 41.487 37.8737 87.8151 37.8737 -27.5541 -21.1091 87.8151 -21.1091 -11.8807 GPRESSAVG: 44011500 41.9878 39.1615 87.3954 38.9508 -30.1234 -22.8844 84.6618 -19.753 -10.6144 TIMING: 44011500 CPU: 13105.6, 0.00853656/step Wall: 13105.6, 0.00853656/step, 14.2003 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44011500 1876.2535 10430.1576 6898.3245 87.3570 -67531.0185 -778.9035 0.0000 0.0000 21906.6807 -27111.1487 309.6222 -49017.8294 -26942.1777 310.3693 -329.6030 -318.2167 311418.3967 0.6840 0.4167 PRESSURE: 44012000 -381.036 -494.889 -172.602 -494.889 -68.4546 -82.7503 -172.602 -82.7503 -187.501 GPRESSURE: 44012000 -289.593 -251.61 -262.874 -369.993 -67.9064 -34.0454 -77.3959 -120.517 -146.228 PRESSAVG: 44012000 -7.03826 -30.5825 33.091 -30.5825 42.3576 1.3261 33.091 1.3261 23.1606 GPRESSAVG: 44012000 -5.5836 -31.0533 32.6987 -31.3395 42.5433 2.17787 34.0274 -1.12386 21.396 TIMING: 44012000 CPU: 13109.8, 0.00846754/step Wall: 13109.8, 0.00846755/step, 14.0844 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44012000 1867.2375 10275.9453 6824.1070 83.1787 -67647.8216 -655.2631 0.0000 0.0000 22108.2954 -27144.3209 312.4717 -49252.6163 -26968.2359 310.7584 -212.3308 -167.9092 311745.6806 19.4933 19.4519 PRESSURE: 44012500 539.616 -564.517 25.54 -564.517 530.337 -133.023 25.54 -133.023 55.1438 GPRESSURE: 44012500 659.415 -554.907 -84.2933 -455.472 477.379 -226.291 39.8179 -211.474 52.9855 PRESSAVG: 44012500 106.013 16.4646 -9.56845 16.4646 -85.0312 0.165933 -9.56845 0.165933 -6.34301 GPRESSAVG: 44012500 108.741 18.0399 -8.65913 17.1092 -85.977 -0.642716 -11.9151 0.388737 -5.06606 TIMING: 44012500 CPU: 13114.1, 0.00852499/step Wall: 13114.1, 0.00852498/step, 14.1787 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44012500 1808.9449 10416.6276 6794.7532 83.1346 -67754.2592 -608.8853 0.0000 0.0000 21853.5976 -27406.0866 308.8719 -49259.6842 -27244.3476 309.8058 375.0320 396.5933 309593.6270 4.8797 5.8993 LDB: ============= START OF LOAD BALANCING ============== 13117.8 LDB: ============== END OF LOAD BALANCING =============== 13117.8 LDB: =============== DONE WITH MIGRATION ================ 13117.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13118.1 LDB: Largest compute 145 load 0.041857 is 13.9% of average load 0.301936 LDB: Average compute 0.010261 is 3.4% of average load 0.301936 LDB: TIME 13118.1 LOAD: AVG 0.301936 MAX 0.329153 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13118.1 LOAD: AVG 0.301936 MAX 0.329153 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13118.1 LOAD: AVG 0.301936 MAX 0.318435 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13118.1 LDB: =============== DONE WITH MIGRATION ================ 13118.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44013000 -55.4838 24.8252 349.151 24.8252 -95.5137 265.387 349.151 265.387 -743.771 GPRESSURE: 44013000 -9.13967 15.8926 309.855 -102.885 -183.334 192.028 190.168 220.31 -605.958 PRESSAVG: 44013000 46.1347 -28.6289 -6.97895 -28.6289 -24.6227 -25.2454 -6.97895 -25.2454 2.60723 GPRESSAVG: 44013000 46.5028 -28.7872 -8.44358 -30.258 -24.9185 -23.1149 -4.60168 -25.7876 2.80965 TIMING: 44013000 CPU: 13118.4, 0.00853882/step Wall: 13118.4, 0.00853883/step, 14.2005 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44013000 1876.8253 10404.1792 6860.4193 89.0935 -67766.0633 -614.6646 0.0000 0.0000 21976.5650 -27173.6455 310.6099 -49150.2105 -26994.6956 309.8010 -298.2563 -266.1441 311344.6688 8.0397 8.1313 PRESSURE: 44013500 -81.1221 -65.5631 -47.4671 -65.5631 -318.999 -115.494 -47.4671 -115.494 754.486 GPRESSURE: 44013500 -80.9619 -63.5396 -90.4218 260.521 -325.79 -258.81 97.9694 13.2574 897.257 PRESSAVG: 44013500 8.19548 17.4142 26.475 17.4142 25.1931 14.1344 26.475 14.1344 -29.2975 GPRESSAVG: 44013500 8.7496 18.4586 27.9457 16.2879 23.2335 12.2139 27.6026 14.1667 -28.5861 TIMING: 44013500 CPU: 13122.6, 0.00845042/step Wall: 13122.6, 0.00845042/step, 14.0523 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44013500 1872.2508 10396.9224 6896.8899 73.4742 -67701.3224 -666.3918 0.0000 0.0000 21905.1424 -27223.0345 309.6004 -49128.1769 -27050.6178 310.9090 118.1215 163.5020 311392.9224 1.3637 1.1323 PRESSURE: 44014000 -187.248 -123.039 -131.814 -123.039 -722.516 122.661 -131.814 122.661 -254.515 GPRESSURE: 44014000 -169.339 -133.713 -177.437 -230.674 -745.453 139.152 4.62256 -148.885 -217.414 PRESSAVG: 44014000 45.5399 86.5001 36.3237 86.5001 -14.3114 9.97149 36.3237 9.97149 -4.72609 GPRESSAVG: 44014000 44.8494 85.5735 37.7357 84.2554 -15.5862 10.4585 35.8917 8.68068 -3.51202 TIMING: 44014000 CPU: 13126.8, 0.00848922/step Wall: 13126.8, 0.00848922/step, 14.1157 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44014000 1854.2799 10330.6774 6878.1988 79.7442 -67549.9548 -636.3251 0.0000 0.0000 22143.4472 -26899.9323 312.9686 -49043.3796 -26721.5455 311.8633 -388.0928 -377.4019 312476.2295 8.8341 8.5837 LDB: ============= START OF LOAD BALANCING ============== 13131.4 LDB: ============== END OF LOAD BALANCING =============== 13131.4 LDB: =============== DONE WITH MIGRATION ================ 13131.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13131.7 LDB: Largest compute 2961 load 0.040911 is 13.6% of average load 0.301175 LDB: Average compute 0.010245 is 3.4% of average load 0.301175 LDB: TIME 13131.7 LOAD: AVG 0.301175 MAX 0.324249 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13131.7 LOAD: AVG 0.301175 MAX 0.324249 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13131.7 LOAD: AVG 0.301175 MAX 0.317677 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13131.7 LDB: =============== DONE WITH MIGRATION ================ 13131.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44014500 536.2 -244.552 -327.009 -244.552 418.758 -12.1509 -327.009 -12.1509 722.683 GPRESSURE: 44014500 483.577 -67.6815 -213.149 -151.798 376.103 14.923 -353.94 -125.185 882.753 PRESSAVG: 44014500 61.7296 -71.4179 -30.8441 -71.4179 -25.1316 -29.5656 -30.8441 -29.5656 -3.14667 GPRESSAVG: 44014500 61.7429 -71.1031 -31.8747 -68.8881 -25.715 -30.797 -31.2313 -28.7109 -4.57903 TIMING: 44014500 CPU: 13131.1, 0.00852944/step Wall: 13131.1, 0.00852944/step, 14.1814 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44014500 1909.4215 10413.2270 6858.0077 89.0803 -67460.7145 -570.9417 0.0000 0.0000 21990.4801 -26771.4397 310.8066 -48761.9198 -26612.1241 312.6483 559.2132 580.8112 311288.2189 11.1504 10.4830 PRESSURE: 44015000 260.263 14.3386 91.4533 14.3386 2.58326 16.9879 91.4533 16.9879 193.523 GPRESSURE: 44015000 302.982 -77.2416 -11.187 38.61 5.64651 -124.849 44.3151 28.1411 165.155 PRESSAVG: 44015000 -52.0826 26.8501 -42.0909 26.8501 12.0281 35.6706 -42.0909 35.6706 17.4931 GPRESSAVG: 44015000 -52.0505 25.0129 -43.2978 29.2089 12.0296 38.648 -41.2058 36.1298 17.1198 TIMING: 44015000 CPU: 13135.4, 0.0085626/step Wall: 13135.4, 0.0085626/step, 14.2353 hours remaining, 3856.718750 MB of memory 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 1829.6751 10410.4800 6869.7581 80.9374 -67668.1178 -662.9945 0.0000 0.0000 22021.7781 -27118.4836 311.2489 -49140.2617 -26938.1222 311.0832 152.1230 157.9279 310804.7841 -7.5204 -7.6337 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 66.0466 38.7921 114.276 38.7921 271.409 334.456 114.276 334.456 213.851 GPRESSURE: 44015500 82.376 -119.996 4.48884 -0.917755 284.01 324.48 143.739 357.735 263.968 PRESSAVG: 44015500 15.8255 39.4267 32.3954 39.4267 2.82989 54.1751 32.3954 54.1751 24.4457 GPRESSAVG: 44015500 14.5438 40.2744 33.5902 38.4003 2.13644 54.0987 31.1012 55.6042 23.9309 TIMING: 44015500 CPU: 13139.7, 0.00853523/step Wall: 13139.7, 0.00853523/step, 14.1886 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44015500 1843.0702 10313.5784 6861.0628 69.7322 -67493.3986 -721.0226 0.0000 0.0000 21951.1571 -27175.8205 310.2508 -49126.9776 -27001.6630 310.3560 183.7689 210.1179 310629.0941 14.3670 13.5370 LDB: ============= START OF LOAD BALANCING ============== 13145 LDB: ============== END OF LOAD BALANCING =============== 13145 LDB: =============== DONE WITH MIGRATION ================ 13145 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13145.4 LDB: Largest compute 145 load 0.043835 is 14.6% of average load 0.300093 LDB: Average compute 0.010218 is 3.4% of average load 0.300093 LDB: TIME 13145.4 LOAD: AVG 0.300093 MAX 0.323456 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13145.4 LOAD: AVG 0.300093 MAX 0.323456 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13145.4 LOAD: AVG 0.300093 MAX 0.316509 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13145.4 LDB: =============== DONE WITH MIGRATION ================ 13145.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44016000 83.0536 -73.8341 1.74185 -73.8341 -462.737 -223.904 1.74185 -223.904 -749.509 GPRESSURE: 44016000 218.439 164.476 23.4768 -253.547 -679.418 -173.002 -59.1583 -213.644 -594.67 PRESSAVG: 44016000 33.7578 43.0093 -6.08126 43.0093 -21.8019 28.5001 -6.08126 28.5001 -26.6558 GPRESSAVG: 44016000 33.2298 44.9069 -5.19011 42.11 -21.5916 31.6265 -6.061 27.1535 -27.8888 TIMING: 44016000 CPU: 13143.9, 0.00853885/step Wall: 13143.9, 0.00853885/step, 14.1935 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44016000 1897.9764 10422.3038 6872.3358 79.8600 -67488.0258 -742.4667 0.0000 0.0000 22009.0405 -26948.9760 311.0689 -48958.0166 -26776.6824 310.3035 -376.3975 -351.8832 311960.3264 -4.9000 -5.4169 PRESSURE: 44016500 373.464 83.4327 2.39941 83.4327 42.5996 285.801 2.39941 285.801 519.275 GPRESSURE: 44016500 408.659 -39.0717 -154.759 -68.2125 88.8153 284.549 17.1403 298.647 529.249 PRESSAVG: 44016500 -1.11924 19.9583 -37.9726 19.9583 -45.7478 18.1505 -37.9726 18.1505 29.1836 GPRESSAVG: 44016500 -1.99773 19.3363 -38.411 20.6723 -42.8678 16.3291 -39.7735 17.5038 29.1112 TIMING: 44016500 CPU: 13148.2, 0.00851714/step Wall: 13148.2, 0.00851714/step, 14.1562 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44016500 1881.6422 10269.2615 6925.6877 79.0122 -67727.8864 -696.6811 0.0000 0.0000 22134.2377 -27134.7262 312.8384 -49268.9638 -26956.4787 311.6009 311.7797 342.2410 310793.8805 -5.8945 -5.2515 PRESSURE: 44017000 179.868 -91.1061 -503.63 -91.1061 -166.748 -281.629 -503.63 -281.629 415.243 GPRESSURE: 44017000 215.355 -309.072 -425.934 -198.145 41.3554 -202.398 -292.734 -328.515 298.085 PRESSAVG: 44017000 40.2231 -10.7978 -55.7718 -10.7978 -32.4931 33.1492 -55.7718 33.1492 -11.9815 GPRESSAVG: 44017000 38.7225 -11.2885 -56.8056 -11.6353 -31.7077 33.778 -57.4315 34.3804 -12.5928 TIMING: 44017000 CPU: 13152.5, 0.00859133/step Wall: 13152.5, 0.00859133/step, 14.2783 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44017000 1806.6930 10289.6949 6829.0477 78.7633 -67618.5152 -679.6891 0.0000 0.0000 21976.6085 -27317.3968 310.6105 -49294.0053 -27151.7455 310.1779 142.7879 184.9317 310611.1010 -1.4172 -1.8594 PRESSURE: 44017500 -390.728 343.496 -94.0397 343.496 -450.535 72.8381 -94.0397 72.8381 -68.9316 GPRESSURE: 44017500 -423.154 173.836 -195.475 496.571 -307.508 102.758 -131.435 166.332 -137.193 PRESSAVG: 44017500 46.8766 13.5846 -17.3281 13.5846 1.52148 32.3103 -17.3281 32.3103 31.1329 GPRESSAVG: 44017500 46.4802 12.2097 -17.0336 13.9148 2.45208 32.4766 -16.7066 31.4792 32.7228 TIMING: 44017500 CPU: 13156.7, 0.00853381/step Wall: 13156.7, 0.00853381/step, 14.1815 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44017500 1841.3841 10276.7670 6869.2243 78.1526 -67419.4931 -873.3695 0.0000 0.0000 22043.9786 -27183.3559 311.5627 -49227.3345 -27005.5090 310.1177 -303.3982 -289.2849 311898.7036 26.5103 27.2184 LDB: ============= START OF LOAD BALANCING ============== 13158.7 LDB: ============== END OF LOAD BALANCING =============== 13158.7 LDB: =============== DONE WITH MIGRATION ================ 13158.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13159.1 LDB: Largest compute 130 load 0.046318 is 15.3% of average load 0.302024 LDB: Average compute 0.010258 is 3.4% of average load 0.302024 LDB: TIME 13159.1 LOAD: AVG 0.302024 MAX 0.32729 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13159.1 LOAD: AVG 0.302024 MAX 0.32729 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13159.1 LOAD: AVG 0.302024 MAX 0.317976 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13159.1 LDB: =============== DONE WITH MIGRATION ================ 13159.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44018000 -253.719 29.2065 7.95252 29.2065 -534.801 286.191 7.95252 286.191 -371.076 GPRESSURE: 44018000 -314.519 139.933 60.6523 -105.136 -377.041 361.735 24.6023 348.66 -390.294 PRESSAVG: 44018000 70.2448 12.9191 5.10984 12.9191 -29.0394 60.9173 5.10984 60.9173 -6.23697 GPRESSAVG: 44018000 70.5883 12.3096 6.86636 11.0258 -30.5131 60.9479 3.87324 61.361 -7.50226 TIMING: 44018000 CPU: 13161, 0.00856087/step Wall: 13161, 0.00856087/step, 14.2253 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44018000 1860.1969 10364.2153 6857.7052 81.8141 -67579.6293 -637.8384 0.0000 0.0000 22009.5036 -27044.0326 311.0755 -49053.5362 -26881.1811 311.5548 -386.5322 -360.6179 311025.4422 11.6562 10.8576 PRESSURE: 44018500 243.919 -194.237 -227.028 -194.237 -13.4503 -172.727 -227.028 -172.727 -53.1455 GPRESSURE: 44018500 316.561 -412.027 -290.057 -65.2113 9.63826 5.88653 -297.008 -86.5098 -81.4591 PRESSAVG: 44018500 61.6954 2.51576 17.8873 2.51576 -75.4936 12.3388 17.8873 12.3388 15.239 GPRESSAVG: 44018500 62.8757 1.86584 16.0872 1.97727 -76.101 12.8491 16.885 13.6992 12.9159 TIMING: 44018500 CPU: 13165.3, 0.00856784/step Wall: 13165.3, 0.00856784/step, 14.2357 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44018500 1864.1057 10380.0274 6856.3445 94.9143 -67788.4072 -647.1492 0.0000 0.0000 22071.5112 -27168.6534 311.9519 -49240.1646 -26986.0249 311.1674 59.1077 81.5799 311007.4068 0.4803 -0.1031 PRESSURE: 44019000 340.628 231.462 -196.36 231.462 -28.187 358.054 -196.36 358.054 183.048 GPRESSURE: 44019000 252.192 453.755 -37.6824 304.117 221.826 346.181 -340.105 464.992 72.2093 PRESSAVG: 44019000 53.8733 1.35374 5.17439 1.35374 14.2898 14.7151 5.17439 14.7151 -31.6883 GPRESSAVG: 44019000 54.6465 -0.389186 5.21885 1.27625 14.4599 16.3518 5.45794 15.5555 -30.9512 TIMING: 44019000 CPU: 13169.6, 0.0085011/step Wall: 13169.6, 0.0085011/step, 14.1236 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44019000 1829.0106 10345.5799 6876.3733 81.7184 -67654.0123 -585.1026 0.0000 0.0000 22082.1806 -27024.2521 312.1026 -49106.4327 -26851.5368 310.6792 165.1633 182.0760 312162.2893 12.1583 12.7184 LDB: ============= START OF LOAD BALANCING ============== 13172.4 LDB: ============== END OF LOAD BALANCING =============== 13172.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13172.4 LDB: ============= START OF LOAD BALANCING ============== 13172.7 LDB: Largest compute 130 load 0.044396 is 14.8% of average load 0.299473 LDB: Average compute 0.010202 is 3.4% of average load 0.299473 LDB: TIME 13172.7 LOAD: AVG 0.299473 MAX 0.325778 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13172.7 LOAD: AVG 0.299473 MAX 0.325778 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13172.7 LOAD: AVG 0.299473 MAX 0.315868 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13172.7 LDB: =============== DONE WITH MIGRATION ================ 13172.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44019500 389.368 -234.585 465.629 -234.585 -827.295 439.913 465.629 439.913 102.179 GPRESSURE: 44019500 370.802 -165.943 476.122 -415.789 -723.129 339 485.446 401.106 58.7162 PRESSAVG: 44019500 61.0734 75.4006 26.5444 75.4006 -10.4518 78.7048 26.5444 78.7048 51.8759 GPRESSAVG: 44019500 62.4743 75.3265 24.9719 73.9571 -9.87821 79.3929 27.4406 78.2174 51.079 TIMING: 44019500 CPU: 13173.8, 0.00850595/step Wall: 13173.8, 0.00850595/step, 14.1305 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44019500 1940.3750 10350.8301 6880.9630 84.5392 -67537.4420 -741.1492 0.0000 0.0000 21955.9795 -27065.9044 310.3190 -49021.8839 -26890.8847 310.8954 -111.9161 -97.8702 311189.8512 34.1658 34.5583 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: 44020000 336.186 135.767 -247.045 135.767 -24.7469 29.1494 -247.045 29.1494 -597.695 GPRESSURE: 44020000 410.479 262.628 -183.845 -37.0877 -130.878 27.7851 -79.7473 111.977 -453.485 PRESSAVG: 44020000 65.2529 -1.52586 -63.4116 -1.52586 -59.3682 -4.99679 -63.4116 -4.99679 -12.3065 GPRESSAVG: 44020000 66.8125 1.89037 -61.6954 -3.32323 -57.4377 -4.63278 -64.859 -5.3033 -11.5212 TIMING: 44020000 CPU: 13178.1, 0.0084887/step Wall: 13178.1, 0.0084887/step, 14.1007 hours remaining, 3856.718750 MB of memory 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 1843.8218 10311.2262 6875.7272 95.6538 -67681.7601 -582.6944 0.0000 0.0000 21901.9250 -27236.1004 309.5550 -49138.0254 -27071.0624 310.6204 -95.4187 -57.9616 311430.1009 -2.1406 -0.7155 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44020000 PRESSURE: 44020500 -242.612 311.516 392.953 311.516 -214.7 -676.47 392.953 -676.47 -112.178 GPRESSURE: 44020500 -132.674 234.401 364.975 38.7784 -263.443 -578.679 441.338 -581.112 -143.162 PRESSAVG: 44020500 46.7833 81.2652 -16.0502 81.2652 -91.7358 -69.0156 -16.0502 -69.0156 -8.67754 GPRESSAVG: 44020500 42.8167 78.2809 -15.5562 82.0057 -92.0848 -67.6986 -15.8564 -68.3501 -9.01385 TIMING: 44020500 CPU: 13182.4, 0.00863774/step Wall: 13182.4, 0.00863774/step, 14.347 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44020500 1959.1375 10324.8546 6854.0522 76.5576 -67659.7050 -717.3992 0.0000 0.0000 22021.1028 -27141.3996 311.2394 -49162.5023 -26965.8686 311.1394 -189.8299 -179.7596 311373.3447 -17.8767 -19.4273 LDB: ============= START OF LOAD BALANCING ============== 13186 LDB: ============== END OF LOAD BALANCING =============== 13186 LDB: =============== DONE WITH MIGRATION ================ 13186 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13186.4 LDB: Largest compute 130 load 0.044674 is 14.9% of average load 0.299383 LDB: Average compute 0.010235 is 3.4% of average load 0.299383 LDB: TIME 13186.4 LOAD: AVG 0.299383 MAX 0.3225 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13186.4 LOAD: AVG 0.299383 MAX 0.3225 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13186.4 LOAD: AVG 0.299383 MAX 0.315586 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13186.4 LDB: =============== DONE WITH MIGRATION ================ 13186.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44021000 143.976 -131.896 92.9761 -131.896 -430.965 50.6157 92.9761 50.6157 -227.67 GPRESSURE: 44021000 316.243 -228.919 33.6204 55.5776 -601.915 34.0045 158.803 161.341 -184.018 PRESSAVG: 44021000 69.6425 39.8692 2.39046 39.8692 -47.6041 27.5874 2.39046 27.5874 -3.11366 GPRESSAVG: 44021000 70.3193 39.1721 1.81301 40.9436 -48.6946 27.041 3.57681 26.1926 -4.43266 TIMING: 44021000 CPU: 13186.6, 0.00850233/step Wall: 13186.6, 0.00850233/step, 14.1209 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44021000 1841.4728 10350.3322 6831.8309 91.9806 -67600.1160 -648.2788 0.0000 0.0000 21875.3856 -27257.3927 309.1799 -49132.7783 -27093.7216 310.6653 -171.5528 -156.5637 310815.3836 6.3082 5.7307 PRESSURE: 44021500 -320.342 85.8577 35.626 85.8577 -112.451 68.4796 35.626 68.4796 -15.4809 GPRESSURE: 44021500 -273.665 29.4164 52.1872 -21.7319 -208.207 108.399 -96.3829 -93.6136 66.6825 PRESSAVG: 44021500 82.2951 0.245958 -5.49442 0.245958 -20.4431 59.9934 -5.49442 59.9934 3.57838 GPRESSAVG: 44021500 82.4421 1.94475 -3.97196 -1.24091 -20.0421 60.1039 -3.80762 59.8611 2.47459 TIMING: 44021500 CPU: 13190.9, 0.0085415/step Wall: 13190.9, 0.0085415/step, 14.1848 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44021500 1887.6218 10285.7968 6870.4502 91.8823 -67747.4439 -728.0281 0.0000 0.0000 21863.4659 -27476.2550 309.0114 -49339.7209 -27306.2292 310.4725 -149.4247 -138.3967 310285.5730 21.8101 21.6249 PRESSURE: 44022000 -245.447 32.8759 291.43 32.8759 -180.886 -162.89 291.43 -162.89 -303.311 GPRESSURE: 44022000 -231.762 186.473 473.051 31.5417 -165.337 -130.62 171.732 -208.951 -259.441 PRESSAVG: 44022000 22.4669 19.5965 60.157 19.5965 0.909231 5.18933 60.157 5.18933 -0.880757 GPRESSAVG: 44022000 22.5018 20.4613 60.387 20.6418 1.61369 5.07252 59.3937 3.91614 0.192519 TIMING: 44022000 CPU: 13195.1, 0.00842618/step Wall: 13195.1, 0.00842618/step, 13.9921 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44022000 1880.2823 10355.3847 6811.3319 87.6722 -67783.4996 -628.9197 0.0000 0.0000 21891.5453 -27386.2029 309.4083 -49277.7482 -27211.8754 309.6033 -243.2146 -218.8465 311474.6257 7.4985 8.1027 LDB: ============= START OF LOAD BALANCING ============== 13199.6 LDB: ============== END OF LOAD BALANCING =============== 13199.6 LDB: =============== DONE WITH MIGRATION ================ 13199.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13200 LDB: Largest compute 89 load 0.044890 is 15.0% of average load 0.299686 LDB: Average compute 0.010221 is 3.4% of average load 0.299686 LDB: TIME 13200 LOAD: AVG 0.299686 MAX 0.32453 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13200 LOAD: AVG 0.299686 MAX 0.32453 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13200 LOAD: AVG 0.299686 MAX 0.31614 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13200 LDB: =============== DONE WITH MIGRATION ================ 13200 Info: useSync: 1 useProxySync: 0 PRESSURE: 44022500 641.364 104.011 67.6553 104.011 -81.7049 18.9064 67.6553 18.9064 618.871 GPRESSURE: 44022500 482.464 -42.9634 10.3322 118.099 154.904 36.4516 255.562 231.569 614.032 PRESSAVG: 44022500 66.586 52.8139 2.69198 52.8139 -31.2199 -0.985629 2.69198 -0.985629 -18.5397 GPRESSAVG: 44022500 65.451 53.9623 3.33424 51.3378 -30.5716 -1.31386 1.65448 -1.08133 -17.523 TIMING: 44022500 CPU: 13199.4, 0.00849382/step Wall: 13199.4, 0.00849382/step, 14.1033 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44022500 1864.8621 10297.0236 6907.4351 85.0183 -67833.7657 -583.1068 0.0000 0.0000 21951.7642 -27310.7691 310.2594 -49262.5333 -27130.4556 308.8432 392.8431 417.1331 310938.3704 5.6088 5.7855 PRESSURE: 44023000 941.646 405.536 -349.347 405.536 813.22 23.658 -349.347 23.658 513.623 GPRESSURE: 44023000 833.489 470.39 -356.118 258.215 843.189 2.74256 -463.156 103.041 607.877 PRESSAVG: 44023000 13.0327 10.0716 -3.37246 10.0716 -30.0227 9.82212 -3.37246 9.82212 37.1691 GPRESSAVG: 44023000 12.6177 9.45968 -4.88829 10.2104 -29.7473 8.96607 -5.36734 8.55555 36.3447 TIMING: 44023000 CPU: 13203.6, 0.00851642/step Wall: 13203.6, 0.00851642/step, 14.1396 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44023000 1803.2786 10478.3410 6899.8432 81.2036 -67877.3562 -614.6962 0.0000 0.0000 21906.2354 -27323.1506 309.6159 -49229.3860 -27165.8335 310.4131 756.1627 761.5182 310405.7917 6.7264 6.4050 PRESSURE: 44023500 433.38 110.813 -81.9745 110.813 191.772 -16.9565 -81.9745 -16.9565 -159.049 GPRESSURE: 44023500 417.982 52.7582 -225.865 -30.162 193.621 -16.6269 51.3441 65.0652 -91.8231 PRESSAVG: 44023500 -51.7505 -29.1296 -16.581 -29.1296 15.0535 -14.7455 -16.581 -14.7455 -33.4864 GPRESSAVG: 44023500 -52.8884 -31.417 -16.6879 -26.0144 15.7607 -15.3635 -18.5147 -14.8499 -34.3409 TIMING: 44023500 CPU: 13207.9, 0.00849309/step Wall: 13207.9, 0.00849309/step, 14.0997 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44023500 1807.8651 10235.6916 6906.5432 81.0068 -67853.8483 -608.4238 0.0000 0.0000 21728.2666 -27702.8988 307.1005 -49431.1654 -27544.1373 309.5717 155.3679 173.2601 311518.3842 -23.3945 -23.8229 LDB: ============= START OF LOAD BALANCING ============== 13213.2 LDB: ============== END OF LOAD BALANCING =============== 13213.2 LDB: =============== DONE WITH MIGRATION ================ 13213.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13213.6 LDB: Largest compute 130 load 0.048396 is 16.1% of average load 0.300088 LDB: Average compute 0.010248 is 3.4% of average load 0.300088 LDB: TIME 13213.6 LOAD: AVG 0.300088 MAX 0.325391 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13213.6 LOAD: AVG 0.300088 MAX 0.325391 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13213.6 LOAD: AVG 0.300088 MAX 0.316561 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13213.6 LDB: =============== DONE WITH MIGRATION ================ 13213.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44024000 -789.982 46.5372 29.1989 46.5372 -780.015 -90.6731 29.1989 -90.6731 -668.443 GPRESSURE: 44024000 -848.23 -50.1479 66.5611 -20.0941 -794.454 -179.336 -44.4242 47.9825 -539.113 PRESSAVG: 44024000 -38.1052 -5.54223 10.532 -5.54223 -0.821639 -52.709 10.532 -52.709 -38.8139 GPRESSAVG: 44024000 -36.8949 -3.74095 12.7137 -6.63813 0.411937 -51.8107 10.2553 -52.1766 -37.38 TIMING: 44024000 CPU: 13212.1, 0.00853004/step Wall: 13212.1, 0.00853004/step, 14.1599 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44024000 1905.6999 10329.4565 6922.6218 73.6800 -67456.8063 -919.0008 0.0000 0.0000 21741.9859 -27402.3630 307.2944 -49144.3489 -27232.4260 308.4749 -746.1468 -727.2657 311820.3850 -25.9136 -24.6210 PRESSURE: 44024500 -43.0878 161.595 134.645 161.595 702.56 -62.3263 134.645 -62.3263 384.546 GPRESSURE: 44024500 83.7699 83.3656 -56.4202 66.7034 671.514 -5.07499 42.0316 -68.3005 342.251 PRESSAVG: 44024500 69.0004 -32.4543 -4.90948 -32.4543 10.3252 1.33518 -4.90948 1.33518 -3.62696 GPRESSAVG: 44024500 67.4448 -33.1648 -4.62966 -33.5393 10.4294 2.39878 -4.73103 1.22575 -4.49978 TIMING: 44024500 CPU: 13216.4, 0.00851459/step Wall: 13216.4, 0.00851459/step, 14.133 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44024500 1900.5672 10321.2810 6879.7511 89.9913 -68046.5635 -516.9068 0.0000 0.0000 21940.4884 -27431.3911 310.1000 -49371.8796 -27257.1596 310.2923 348.0058 365.8453 310284.6796 25.2329 24.4581 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: 44025000 528.859 -144.05 343.02 -144.05 269.043 313.398 343.02 313.398 419.126 GPRESSURE: 44025000 655.576 -147.888 348.776 -76.3072 257.112 412.939 161.218 144.053 361.437 PRESSAVG: 44025000 121.339 24.2776 10.6896 24.2776 -43.8981 25.0741 10.6896 25.0741 12.626 GPRESSAVG: 44025000 121.8 24.4939 11.3652 22.4309 -45.2261 25.653 8.69698 25.1201 13.314 TIMING: 44025000 CPU: 13220.7, 0.00854629/step Wall: 13220.7, 0.00854629/step, 14.1845 hours remaining, 3856.718750 MB of memory 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 1830.4650 10405.6857 6896.9801 96.2963 -67923.7838 -634.6199 0.0000 0.0000 22101.1196 -27227.8570 312.3703 -49328.9766 -27059.8096 310.8739 405.6760 424.7082 310091.6346 30.0224 29.9626 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44025000 PRESSURE: 44025500 -324.695 -48.5015 -364.34 -48.5015 -196.159 219.048 -364.34 219.048 69.3903 GPRESSURE: 44025500 -222.141 33.632 -322.907 127.741 -180.788 98.705 -549.175 372.767 8.15286 PRESSAVG: 44025500 10.7895 53.8196 40.021 53.8196 5.80386 -0.562352 40.021 -0.562352 -18.6199 GPRESSAVG: 44025500 10.6791 56.0044 41.0846 53.3343 6.37466 0.796639 38.7465 -0.507691 -19.0932 TIMING: 44025500 CPU: 13224.9, 0.00852603/step Wall: 13224.9, 0.00852603/step, 14.1497 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44025500 1905.8712 10328.5754 6881.5987 82.6910 -67820.8034 -644.6722 0.0000 0.0000 21873.0941 -27393.6453 309.1475 -49266.7394 -27229.3770 310.4858 -150.4878 -131.5921 310700.2500 -0.6755 -0.6798 LDB: ============= START OF LOAD BALANCING ============== 13226.9 LDB: ============== END OF LOAD BALANCING =============== 13226.9 LDB: =============== DONE WITH MIGRATION ================ 13226.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13227.2 LDB: Largest compute 2942 load 0.043381 is 14.5% of average load 0.299127 LDB: Average compute 0.010241 is 3.4% of average load 0.299127 LDB: TIME 13227.2 LOAD: AVG 0.299127 MAX 0.334442 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13227.2 LOAD: AVG 0.299127 MAX 0.334442 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13227.3 LOAD: AVG 0.299127 MAX 0.315576 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13227.3 LDB: =============== DONE WITH MIGRATION ================ 13227.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44026000 -104.942 -307.308 -258.663 -307.308 -151.998 78.197 -258.663 78.197 -213.69 GPRESSURE: 44026000 -126.384 32.541 -390.811 -299.934 -73.7594 220.655 -192.677 214.75 -184.382 PRESSAVG: 44026000 12.1862 19.6722 -38.7407 19.6722 -87.1082 59.124 -38.7407 59.124 40.5129 GPRESSAVG: 44026000 11.6705 19.696 -37.945 19.756 -86.6997 56.0311 -37.8491 59.7713 39.8053 TIMING: 44026000 CPU: 13229.2, 0.00848781/step Wall: 13229.2, 0.00848781/step, 14.085 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44026000 1824.9314 10256.2373 6893.9599 84.5515 -67687.1982 -558.2651 0.0000 0.0000 22013.1376 -27172.6456 311.1268 -49185.7832 -26993.8393 310.2152 -156.8767 -128.1751 312125.1562 -11.4697 -11.7413 PRESSURE: 44026500 526.009 251.363 238.465 251.363 -43.7615 66.2901 238.465 66.2901 510.342 GPRESSURE: 44026500 580.129 318.105 92.0138 224.098 44.6254 133.115 285.961 20.1745 456.722 PRESSAVG: 44026500 42.1097 33.8633 -15.6945 33.8633 -43.2558 -56.0599 -15.6945 -56.0599 -0.230395 GPRESSAVG: 44026500 42.6597 34.3818 -16.245 32.7733 -41.9579 -55.9572 -15.646 -56.3158 0.495946 TIMING: 44026500 CPU: 13233.4, 0.00846307/step Wall: 13233.4, 0.00846307/step, 14.0428 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44026500 1866.7593 10365.8215 6846.7462 80.9518 -67640.8838 -561.0001 0.0000 0.0000 21862.5489 -27179.0561 308.9984 -49041.6050 -27002.3332 311.5980 330.8632 360.4920 310554.1544 -0.4589 0.3992 PRESSURE: 44027000 299.073 -227.49 -342.454 -227.49 565.535 -107.555 -342.454 -107.555 496.625 GPRESSURE: 44027000 486.376 -159.035 -350.414 -139.082 476.031 -5.10243 -101.206 -185.164 427.156 PRESSAVG: 44027000 19.9867 34.2191 -28.068 34.2191 5.60417 19.175 -28.068 19.175 31.5061 GPRESSAVG: 44027000 20.6978 35.5867 -27.3821 33.8532 4.33623 20.2898 -28.1261 18.5803 31.2817 TIMING: 44027000 CPU: 13237.7, 0.00850399/step Wall: 13237.7, 0.00850399/step, 14.1095 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44027000 1872.9746 10259.1688 6892.5366 80.7750 -67809.7427 -487.8727 0.0000 0.0000 21944.9334 -27247.2270 310.1628 -49192.1604 -27067.8254 310.3322 453.7442 463.1875 311097.6648 19.0323 18.7719 LDB: ============= START OF LOAD BALANCING ============== 13240.5 LDB: ============== END OF LOAD BALANCING =============== 13240.5 LDB: =============== DONE WITH MIGRATION ================ 13240.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13240.8 LDB: Largest compute 3055 load 0.043429 is 14.4% of average load 0.300930 LDB: Average compute 0.010249 is 3.4% of average load 0.300930 LDB: TIME 13240.8 LOAD: AVG 0.30093 MAX 0.321703 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13240.8 LOAD: AVG 0.30093 MAX 0.321703 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13240.8 LOAD: AVG 0.30093 MAX 0.316831 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13240.8 LDB: =============== DONE WITH MIGRATION ================ 13240.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44027500 29.7388 15.9327 87.97 15.9327 13.2233 225.729 87.97 225.729 359.371 GPRESSURE: 44027500 185.103 103.874 54.655 10.3482 35.173 65.4323 95.1486 22.8992 281.589 PRESSAVG: 44027500 7.94603 30.6118 -23.8522 30.6118 55.7297 30.8053 -23.8522 30.8053 4.87183 GPRESSAVG: 44027500 8.54069 29.0394 -25.3838 31.7924 56.4388 30.1296 -22.2429 30.424 6.45618 TIMING: 44027500 CPU: 13241.9, 0.00848031/step Wall: 13241.9, 0.00848031/step, 14.0691 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44027500 1865.3727 10382.3189 6862.1529 91.0640 -67943.7945 -660.1838 0.0000 0.0000 22024.2344 -27378.8354 311.2837 -49403.0698 -27211.1316 310.3744 134.1110 167.2886 310940.5756 22.8492 23.8119 PRESSURE: 44028000 640.765 42.1365 273.937 42.1365 -688.156 -158.622 273.937 -158.622 16.3608 GPRESSURE: 44028000 472.825 99.8942 354.057 45.8417 -569.044 -287.362 125.265 -209.51 104.709 PRESSAVG: 44028000 11.293 53.6369 66.3699 53.6369 3.6361 25.5228 66.3699 25.5228 -30.7488 GPRESSAVG: 44028000 10.2648 52.6265 64.7359 52.2823 2.73576 27.8871 64.2095 24.5101 -30.3588 TIMING: 44028000 CPU: 13246.1, 0.00847666/step Wall: 13246.1, 0.00847666/step, 14.0618 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44028000 1940.3910 10354.5678 6829.8489 95.8556 -68301.3882 -316.7304 0.0000 0.0000 22087.2420 -27310.2132 312.1742 -49397.4552 -27137.4500 309.6736 -10.3433 2.8302 311552.4588 -5.2732 -5.7861 PRESSURE: 44028500 96.5185 -202.412 39.9956 -202.412 345.513 -56.3108 39.9956 -56.3108 -822.091 GPRESSURE: 44028500 61.3037 -21.4642 99.3981 -40.9631 273.959 137.697 61.7746 8.88506 -640.293 PRESSAVG: 44028500 -53.848 49.5261 14.463 49.5261 -4.43255 -15.5253 14.463 -15.5253 8.58315 GPRESSAVG: 44028500 -51.8049 48.8323 16.7219 50.456 -4.47297 -17.2011 15.6389 -15.9973 6.69153 TIMING: 44028500 CPU: 13250.4, 0.00849476/step Wall: 13250.4, 0.00849476/step, 14.0907 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44028500 1839.8248 10280.1502 6799.1990 95.4567 -67835.6562 -580.3795 0.0000 0.0000 21936.9688 -27464.4363 310.0503 -49401.4051 -27295.6292 309.8051 -126.6867 -101.6767 311735.6868 -16.5658 -16.5288 LDB: ============= START OF LOAD BALANCING ============== 13254.1 LDB: ============== END OF LOAD BALANCING =============== 13254.1 LDB: =============== DONE WITH MIGRATION ================ 13254.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13254.4 LDB: Largest compute 140 load 0.045130 is 15.0% of average load 0.300481 LDB: Average compute 0.010248 is 3.4% of average load 0.300481 LDB: TIME 13254.4 LOAD: AVG 0.300481 MAX 0.326087 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13254.4 LOAD: AVG 0.300481 MAX 0.326087 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13254.4 LOAD: AVG 0.300481 MAX 0.316926 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13254.4 LDB: =============== DONE WITH MIGRATION ================ 13254.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44029000 289.639 239.828 -68.0822 239.828 9.66594 108.531 -68.0822 108.531 -278.483 GPRESSURE: 44029000 162.322 273.2 56.6067 262.623 126.549 19.6838 -162.27 35.2396 -182.678 PRESSAVG: 44029000 4.57957 14.9895 -62.2067 14.9895 28.0871 -14.6949 -62.2067 -14.6949 -20.615 GPRESSAVG: 44029000 4.47924 13.0396 -64.4711 13.4859 26.6403 -12.1842 -62.8296 -15.9856 -20.1079 TIMING: 44029000 CPU: 13254.6, 0.00851808/step Wall: 13254.6, 0.00851808/step, 14.1282 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44029000 1850.7424 10438.1499 6847.7594 77.3939 -67696.8967 -709.2378 0.0000 0.0000 21841.9736 -27350.1152 308.7076 -49192.0888 -27182.4101 309.1445 6.9406 35.3977 311117.8357 4.0172 3.6705 PRESSURE: 44029500 188.029 8.37296 60.5277 8.37296 436.703 241.955 60.5277 241.955 -588.548 GPRESSURE: 44029500 228.726 -146.763 76.2142 -66.2478 352.865 133.849 4.4485 488.784 -484.28 PRESSAVG: 44029500 -30.0202 -0.755041 6.22453 -0.755041 -70.2177 -13.3139 6.22453 -13.3139 -2.92063 GPRESSAVG: 44029500 -28.5729 0.073614 4.9964 -2.52519 -69.5641 -11.7852 5.82981 -13.4098 -3.28998 TIMING: 44029500 CPU: 13258.9, 0.00845015/step Wall: 13258.9, 0.00845015/step, 14.0143 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44029500 1840.9781 10267.1342 6914.4620 83.2836 -67542.2831 -681.7956 0.0000 0.0000 21967.2256 -27150.9953 310.4779 -49118.2209 -26975.7159 309.8750 12.0616 32.4369 312303.4670 -34.3862 -33.8090 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: 44030000 -205.558 80.9507 436.819 80.9507 -124.215 -194.501 436.819 -194.501 -193.089 GPRESSURE: 44030000 -141.015 30.7443 715.974 110.262 -121.929 -21.1299 262.059 -313.055 -276.441 PRESSAVG: 44030000 38.2261 -35.5327 -83.231 -35.5327 19.0804 -26.9973 -83.231 -26.9973 -9.5564 GPRESSAVG: 44030000 36.7949 -32.8541 -82.0316 -36.2995 19.3382 -28.5745 -80.7974 -29.1226 -10.1328 TIMING: 44030000 CPU: 13263.1, 0.00857783/step Wall: 13263.1, 0.00857783/step, 14.2249 hours remaining, 3856.718750 MB of memory 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 1872.9201 10419.6543 6856.2622 83.6604 -68091.1645 -510.4471 0.0000 0.0000 22000.7902 -27368.3245 310.9523 -49369.1147 -27189.7153 310.1435 -174.2870 -179.7950 311306.6674 15.9167 15.3334 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44030000 LDB: ============= START OF LOAD BALANCING ============== 13267.7 LDB: ============== END OF LOAD BALANCING =============== 13267.7 LDB: =============== DONE WITH MIGRATION ================ 13267.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13268 LDB: Largest compute 130 load 0.044322 is 14.8% of average load 0.299503 LDB: Average compute 0.010215 is 3.4% of average load 0.299503 LDB: TIME 13268 LOAD: AVG 0.299503 MAX 0.325585 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13268 LOAD: AVG 0.299503 MAX 0.325585 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13268 LOAD: AVG 0.299503 MAX 0.31578 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13268 LDB: =============== DONE WITH MIGRATION ================ 13268 Info: useSync: 1 useProxySync: 0 PRESSURE: 44030500 174.683 259.645 141.356 259.645 103.624 -119.286 141.356 -119.286 -24.4506 GPRESSURE: 44030500 195.375 193.685 234.482 400.937 127.303 -40.4167 137.149 -255.13 -19.3815 PRESSAVG: 44030500 15.0379 -43.0144 8.06782 -43.0144 19.9621 19.6899 8.06782 19.6899 -18.8364 GPRESSAVG: 44030500 13.4927 -43.7575 8.61112 -44.2394 19.0599 19.2152 7.12786 20.2532 -19.6476 TIMING: 44030500 CPU: 13267.4, 0.00851818/step Wall: 13267.4, 0.00851818/step, 14.1248 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44030500 1894.0014 10395.5791 6897.0208 83.7100 -67622.7299 -771.4215 0.0000 0.0000 22028.3788 -27095.4613 311.3422 -49123.8402 -26920.7419 310.4442 84.6189 101.0988 311427.2582 5.3879 4.3017 PRESSURE: 44031000 -278.864 260.339 45.4634 260.339 -56.1826 195.962 45.4634 195.962 -25.5935 GPRESSURE: 44031000 -92.6555 360.023 84.3699 74.9414 -341.405 41.1604 -26.7979 64.5087 111.121 PRESSAVG: 44031000 -18.0455 -37.4828 68.3891 -37.4828 16.367 20.0443 68.3891 20.0443 6.39176 GPRESSAVG: 44031000 -16.0325 -38.5943 67.97 -39.5931 17.1267 19.5849 67.1812 18.6275 5.75986 TIMING: 44031000 CPU: 13271.7, 0.00849797/step Wall: 13271.7, 0.00849798/step, 14.0901 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44031000 1888.5359 10299.1455 6812.7738 93.4672 -67728.7928 -492.6850 0.0000 0.0000 22066.7526 -27060.8027 311.8846 -49127.5554 -26893.6871 311.4541 -120.2135 -107.6466 312613.4722 1.5711 2.2847 PRESSURE: 44031500 -872.26 -127.608 -188.908 -127.608 -259.037 -37.5119 -188.908 -37.5119 115.164 GPRESSURE: 44031500 -527.241 -110.521 -140.313 -54.7447 -357.589 61.3246 -77.0576 -156.197 -166.296 PRESSAVG: 44031500 -26.235 -42.3006 -30.9801 -42.3006 -0.931031 -5.28579 -30.9801 -5.28579 -16.8875 GPRESSAVG: 44031500 -26.1254 -39.2708 -31.2902 -43.5548 -1.31348 -4.34003 -31.8545 -3.27874 -18.6219 TIMING: 44031500 CPU: 13275.9, 0.00847612/step Wall: 13275.9, 0.00847612/step, 14.0527 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44031500 1869.5614 10452.6221 6890.9530 83.8327 -67344.7735 -761.8231 0.0000 0.0000 21897.1228 -26912.5046 309.4871 -48809.6274 -26742.0450 311.1852 -338.7109 -350.3751 313447.1740 -14.6845 -15.3536 LDB: ============= START OF LOAD BALANCING ============== 13281.3 LDB: ============== END OF LOAD BALANCING =============== 13281.3 LDB: =============== DONE WITH MIGRATION ================ 13281.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13281.6 LDB: Largest compute 2942 load 0.044713 is 15.0% of average load 0.298632 LDB: Average compute 0.010192 is 3.4% of average load 0.298632 LDB: TIME 13281.6 LOAD: AVG 0.298632 MAX 0.322017 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13281.6 LOAD: AVG 0.298632 MAX 0.322017 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13281.6 LOAD: AVG 0.298632 MAX 0.314785 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13281.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13281.6 PRESSURE: 44032000 3.92694 -208.835 -67.8926 -208.835 68.4675 -276.267 -67.8926 -276.267 366.635 GPRESSURE: 44032000 139.742 -270.214 19.2503 125.936 39.8908 -257.316 -95.8028 -207.78 282.943 PRESSAVG: 44032000 -64.7124 -57.9266 3.9796 -57.9266 53.912 9.58181 3.9796 9.58181 -5.81013 GPRESSAVG: 44032000 -61.626 -55.7488 0.993892 -58.6696 52.6822 9.26509 3.9323 8.08189 -6.60255 TIMING: 44032000 CPU: 13280.2, 0.00854499/step Wall: 13280.2, 0.00854499/step, 14.1657 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44032000 1864.9158 10415.4833 6836.4294 78.0474 -67885.4035 -575.3618 0.0000 0.0000 22234.4927 -27031.3966 314.2554 -49265.8893 -26852.5463 311.3992 146.3432 154.1919 311736.3167 -5.5368 -5.1821 PRESSURE: 44032500 102.592 -2.35592 136.879 -2.35592 -144.6 -16.5899 136.879 -16.5899 -286.057 GPRESSURE: 44032500 179.057 9.88468 119.129 40.7912 -161.585 -114.511 -213.738 84.5365 -284.783 PRESSAVG: 44032500 -19.9503 -9.38476 -26.6755 -9.38476 21.8982 -11.0027 -26.6755 -11.0027 -25.0721 GPRESSAVG: 44032500 -20.4608 -9.653 -25.3554 -9.38821 21.5785 -10.312 -27.1733 -10.7796 -23.0805 TIMING: 44032500 CPU: 13284.4, 0.00848131/step Wall: 13284.4, 0.00848131/step, 14.059 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44032500 1894.8665 10330.2964 6870.4116 84.3704 -67557.1479 -847.2531 0.0000 0.0000 21979.1871 -27245.2690 310.6470 -49224.4562 -27075.1988 310.6059 -109.3552 -89.1037 311235.4085 -7.7081 -7.3210 PRESSURE: 44033000 -335.861 -229.793 -204.01 -229.793 -302.723 -265.904 -204.01 -265.904 2.088 GPRESSURE: 44033000 -323.788 -218.943 -46.8121 -268.891 -274.48 -357.806 -64.3509 -163.005 -17.2891 PRESSAVG: 44033000 -7.28082 -3.37574 -0.592899 -3.37574 -30.3972 -3.69656 -0.592899 -3.69656 26.0607 GPRESSAVG: 44033000 -8.55401 -3.05473 -0.707663 -3.55656 -31.6175 -3.21714 -1.61058 -2.27187 26.0191 TIMING: 44033000 CPU: 13288.7, 0.00854173/step Wall: 13288.7, 0.00854173/step, 14.1579 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44033000 1834.2935 10288.4324 6889.4303 85.4864 -67732.0185 -787.7856 0.0000 0.0000 21873.1736 -27548.9880 309.1486 -49422.1616 -27368.3897 309.7814 -212.1651 -205.1859 310620.5356 -3.8724 -4.7175 PRESSURE: 44033500 106.921 100.972 -28.9285 100.972 38.4438 214.943 -28.9285 214.943 277.613 GPRESSURE: 44033500 127.679 127.393 -70.935 59.3612 162.204 191.665 -3.00255 218.466 250.017 PRESSAVG: 44033500 27.285 1.60567 6.9635 1.60567 -36.4841 -6.30885 6.9635 -6.30885 -1.79468 GPRESSAVG: 44033500 28.2295 2.50552 6.01672 2.56952 -36.513 -6.11979 7.00679 -5.08233 -2.78516 TIMING: 44033500 CPU: 13293, 0.00856983/step Wall: 13293, 0.00856983/step, 14.2033 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44033500 1828.9019 10415.8759 6826.7188 85.6503 -67966.7726 -606.6160 0.0000 0.0000 21903.0492 -27513.1926 309.5709 -49416.2417 -27347.5408 309.7178 140.9927 179.9665 309865.5220 -3.6646 -3.6896 LDB: ============= START OF LOAD BALANCING ============== 13294.9 LDB: ============== END OF LOAD BALANCING =============== 13294.9 LDB: =============== DONE WITH MIGRATION ================ 13294.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13295.3 LDB: Largest compute 2942 load 0.044694 is 14.8% of average load 0.301717 LDB: Average compute 0.010236 is 3.4% of average load 0.301717 LDB: TIME 13295.3 LOAD: AVG 0.301717 MAX 0.32448 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13295.3 LOAD: AVG 0.301717 MAX 0.32448 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13295.3 LOAD: AVG 0.301717 MAX 0.318246 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13295.3 LDB: =============== DONE WITH MIGRATION ================ 13295.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44034000 492.333 -71.2382 -412.472 -71.2382 64.122 -117.761 -412.472 -117.761 -285.053 GPRESSURE: 44034000 336.635 -110.591 -471.948 96.3317 109.627 -139.796 -278.647 -251.391 -83.5695 PRESSAVG: 44034000 -2.86422 -30.1607 -103.218 -30.1607 -15.2721 -27.4983 -103.218 -27.4983 17.9828 GPRESSAVG: 44034000 -1.36895 -28.5803 -103.427 -28.1387 -16.4625 -29.6406 -102.388 -26.5769 17.7662 TIMING: 44034000 CPU: 13297.3, 0.00857714/step Wall: 13297.3, 0.00857714/step, 14.2142 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44034000 1815.3600 10343.3345 6879.2744 70.8317 -68174.8610 -404.7248 0.0000 0.0000 21945.7521 -27525.0330 310.1744 -49470.7852 -27351.9972 309.2984 90.4674 120.8975 311163.5412 -0.0512 -0.0217 PRESSURE: 44034500 -262.096 -6.20103 146.174 -6.20103 288.615 154.517 146.174 154.517 603.947 GPRESSURE: 44034500 -347.256 10.3693 297.276 138.924 315.936 213.005 -48.0742 176.03 725.645 PRESSAVG: 44034500 35.6811 24.62 -11.3624 24.62 -75.456 -9.33386 -11.3624 -9.33386 4.02072 GPRESSAVG: 44034500 37.9433 24.5926 -11.5673 24.538 -73.7552 -7.90048 -12.3457 -7.40728 1.52384 TIMING: 44034500 CPU: 13301.5, 0.00850026/step Wall: 13301.5, 0.00850026/step, 14.0856 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44034500 1823.3534 10387.0720 6812.5625 92.5709 -67844.2126 -645.1945 0.0000 0.0000 21807.6926 -27566.1558 308.2231 -49373.8484 -27399.7833 308.8024 210.1552 231.4418 310722.9004 -11.9180 -11.4294 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 -313.678 216.003 -132.166 216.003 46.914 94.6364 -132.166 94.6364 -278.816 GPRESSURE: 44035000 -111.841 145.99 -241.769 323.059 -89.75 200.557 -209.705 191.439 -301.137 PRESSAVG: 44035000 47.7657 3.46714 -106.087 3.46714 -62.0528 -67.4654 -106.087 -67.4654 -7.86084 GPRESSAVG: 44035000 47.9239 6.05379 -105.787 4.01725 -63.3251 -65.9464 -107.364 -66.0552 -8.19425 TIMING: 44035000 CPU: 13305.8, 0.00862698/step Wall: 13305.8, 0.00862698/step, 14.2944 hours remaining, 3856.718750 MB of memory 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 1945.1121 10397.1856 6830.4778 96.8209 -67834.5329 -608.1215 0.0000 0.0000 21906.7372 -27266.3208 309.6230 -49173.0580 -27099.8814 309.8787 -181.8600 -167.5758 310681.4406 -7.3827 -7.8651 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44035000 LDB: ============= START OF LOAD BALANCING ============== 13308.6 LDB: ============== END OF LOAD BALANCING =============== 13308.6 LDB: =============== DONE WITH MIGRATION ================ 13308.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13309 LDB: Largest compute 89 load 0.042113 is 14.0% of average load 0.301844 LDB: Average compute 0.010282 is 3.4% of average load 0.301844 LDB: TIME 13309 LOAD: AVG 0.301844 MAX 0.324146 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13309 LOAD: AVG 0.301844 MAX 0.324146 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13309 LOAD: AVG 0.301844 MAX 0.318177 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13309 LDB: =============== DONE WITH MIGRATION ================ 13309 Info: useSync: 1 useProxySync: 0 PRESSURE: 44035500 517.401 98.8493 -253.067 98.8493 499.024 -427.757 -253.067 -427.757 386.032 GPRESSURE: 44035500 509.848 -40.7068 -320.988 -159.726 640.122 -420.217 -158.572 -271.339 390.598 PRESSAVG: 44035500 64.1865 -17.6277 -10.3792 -17.6277 -16.7678 -18.2257 -10.3792 -18.2257 -1.78583 GPRESSAVG: 44035500 63.6575 -19.1919 -11.6053 -15.3265 -17.5233 -19.4818 -9.05223 -18.8325 -0.167837 TIMING: 44035500 CPU: 13310.1, 0.00850425/step Wall: 13310.1, 0.00850424/step, 14.0899 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44035500 1873.3869 10229.4934 6863.2263 89.3978 -67889.9363 -469.9098 0.0000 0.0000 22013.6599 -27290.6818 311.1342 -49304.3417 -27110.6694 310.6482 467.4854 513.5223 311427.0159 15.2109 15.3221 PRESSURE: 44036000 -17.5255 -411.732 -84.6471 -411.732 977.325 -25.5423 -84.6471 -25.5423 102.66 GPRESSURE: 44036000 10.8937 -282.487 -164.178 -316.408 844.485 1.51544 -268.461 90.2781 214.44 PRESSAVG: 44036000 -16.5201 -17.0784 9.25871 -17.0784 16.069 10.6177 9.25871 10.6177 14.4231 GPRESSAVG: 44036000 -16.9076 -15.4259 9.00986 -15.5361 15.3626 11.878 7.29246 9.06056 14.024 TIMING: 44036000 CPU: 13314.3, 0.00851428/step Wall: 13314.3, 0.00851429/step, 14.1053 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44036000 1855.1875 10281.5993 6855.2139 83.4858 -67897.2344 -582.6247 0.0000 0.0000 21841.4850 -27562.8875 308.7007 -49404.3725 -27388.3008 308.9910 354.1529 356.6061 310178.2380 4.6573 4.1596 PRESSURE: 44036500 377.668 -2.80067 155.25 -2.80067 -292.951 -10.0638 155.25 -10.0638 410.868 GPRESSURE: 44036500 457.481 -175.005 292.543 -101.773 -139.389 -67.5602 226.695 15.4454 321.445 PRESSAVG: 44036500 -6.13126 -78.4466 -28.5905 -78.4466 4.54644 27.7413 -28.5905 27.7413 -6.82267 GPRESSAVG: 44036500 -5.21759 -79.9023 -25.9946 -78.7402 5.65067 28.1161 -27.8849 25.9715 -7.52014 TIMING: 44036500 CPU: 13318.6, 0.00852533/step Wall: 13318.6, 0.00852533/step, 14.1224 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44036500 1836.4778 10345.3371 6902.5087 89.4941 -67724.8678 -578.1177 0.0000 0.0000 21883.1617 -27246.0062 309.2898 -49129.1679 -27074.8318 308.5378 165.1951 213.1791 310521.3632 -2.8025 -2.3624 LDB: ============= START OF LOAD BALANCING ============== 13322.3 LDB: ============== END OF LOAD BALANCING =============== 13322.3 LDB: =============== DONE WITH MIGRATION ================ 13322.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13322.6 LDB: Largest compute 140 load 0.041909 is 13.9% of average load 0.301025 LDB: Average compute 0.010232 is 3.4% of average load 0.301025 LDB: TIME 13322.6 LOAD: AVG 0.301025 MAX 0.325333 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13322.6 LOAD: AVG 0.301025 MAX 0.325333 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13322.6 LOAD: AVG 0.301025 MAX 0.317367 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13322.6 LDB: =============== DONE WITH MIGRATION ================ 13322.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44037000 197.708 2.23441 -170.053 2.23441 259.034 -213.095 -170.053 -213.095 368.418 GPRESSURE: 44037000 328.39 151.082 -96.581 107.835 124.446 -303.001 5.7625 -36.5573 415.258 PRESSAVG: 44037000 -56.1804 -36.8209 -7.4198 -36.8209 0.698688 27.8346 -7.4198 27.8346 15.4536 GPRESSAVG: 44037000 -54.8716 -39.109 -7.2855 -34.7346 0.442837 27.5726 -6.30005 27.2117 16.7647 TIMING: 44037000 CPU: 13322.8, 0.00850994/step Wall: 13322.8, 0.00850994/step, 14.0958 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44037000 1830.9272 10449.0351 6874.6322 85.9871 -67525.7426 -733.2054 0.0000 0.0000 21815.9880 -27202.3785 308.3404 -49018.3665 -27044.7087 310.9724 275.0533 289.3643 310810.8673 -13.3427 -12.5547 PRESSURE: 44037500 -614.002 -132.094 -366.871 -132.094 -550.317 -145.119 -366.871 -145.119 -445.261 GPRESSURE: 44037500 -540.409 -84.0559 -284.053 1.56654 -589.189 -212.321 -415.602 -198.167 -421.143 PRESSAVG: 44037500 -118.594 -6.17745 -12.8006 -6.17745 45.5257 -31.1045 -12.8006 -31.1045 8.63262 GPRESSAVG: 44037500 -117.622 -6.06415 -14.1921 -8.80538 47.8905 -33.2273 -14.9488 -32.2101 9.88795 TIMING: 44037500 CPU: 13327.1, 0.0084691/step Wall: 13327.1, 0.0084691/step, 14.027 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44037500 1886.1233 10475.2002 6874.3756 87.4326 -67671.8266 -793.0136 0.0000 0.0000 21897.8444 -27243.8642 309.4973 -49141.7086 -27079.9914 311.1164 -536.5267 -516.9134 310553.7264 -21.4787 -19.9478 PRESSURE: 44038000 -130.956 -0.262862 94.6432 -0.262862 -602.963 -104.721 94.6432 -104.721 460.932 GPRESSURE: 44038000 -138.594 -15.2987 74.2322 6.39757 -424.028 -157.973 156.419 -163.953 361.754 PRESSAVG: 44038000 4.74421 25.5383 -30.4242 25.5383 81.9296 -33.6458 -30.4242 -33.6458 -13.535 GPRESSAVG: 44038000 3.57592 27.0701 -33.5815 26.3983 81.3508 -32.4962 -28.002 -36.0039 -13.7664 TIMING: 44038000 CPU: 13331.3, 0.00853989/step Wall: 13331.3, 0.00853989/step, 14.143 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44038000 1830.9490 10359.9042 6861.9215 77.7305 -67511.9233 -973.6262 0.0000 0.0000 21959.9942 -27395.0500 310.3757 -49355.0442 -27213.7592 309.7776 -90.9956 -66.9559 311341.0681 24.3796 23.7201 LDB: ============= START OF LOAD BALANCING ============== 13335.9 LDB: ============== END OF LOAD BALANCING =============== 13335.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13335.9 LDB: ============= START OF LOAD BALANCING ============== 13336.2 LDB: Largest compute 130 load 0.042744 is 14.2% of average load 0.301221 LDB: Average compute 0.010258 is 3.4% of average load 0.301221 LDB: TIME 13336.2 LOAD: AVG 0.301221 MAX 0.325322 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13336.2 LOAD: AVG 0.301221 MAX 0.325322 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13336.2 LOAD: AVG 0.301221 MAX 0.317639 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13336.2 LDB: =============== DONE WITH MIGRATION ================ 13336.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44038500 -76.6611 118.936 -431.097 118.936 110.802 2.37937 -431.097 2.37937 -265.515 GPRESSURE: 44038500 107.593 182.584 -426.423 46.7694 -126.614 80.6469 -450.697 -106.698 -170.475 PRESSAVG: 44038500 -31.236 15.0117 -56.8948 15.0117 11.4489 12.5546 -56.8948 12.5546 -15.4658 GPRESSAVG: 44038500 -30.8656 16.6017 -57.3997 16.1294 12.7678 12.4331 -56.1586 14.9518 -15.584 TIMING: 44038500 CPU: 13335.6, 0.00852914/step Wall: 13335.6, 0.00852914/step, 14.124 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44038500 1907.9626 10349.4792 6854.7686 79.9576 -67703.6258 -756.5351 0.0000 0.0000 21948.9116 -27319.0813 310.2191 -49267.9929 -27136.3826 310.0021 -77.1249 -63.1652 310591.5827 -11.7509 -11.2273 PRESSURE: 44039000 -337.179 12.0673 -397.855 12.0673 -286.524 -42.8379 -397.855 -42.8379 305.697 GPRESSURE: 44039000 -312.724 33.829 -482.398 -144.563 -381.149 -161.127 -207.254 -1.10559 458.1 PRESSAVG: 44039000 -39.0615 -33.6371 -98.1258 -33.6371 32.359 -29.3114 -98.1258 -29.3114 -9.45998 GPRESSAVG: 44039000 -40.2071 -32.4771 -97.0775 -32.9746 32.4898 -27.608 -96.4307 -30.8145 -11.2037 TIMING: 44039000 CPU: 13339.9, 0.0084773/step Wall: 13339.9, 0.0084773/step, 14.037 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44039000 1852.0398 10471.3213 6875.8731 89.5106 -67662.8115 -754.9591 0.0000 0.0000 22162.2171 -26966.8087 313.2339 -49129.0258 -26802.7578 310.7765 -106.0022 -78.5907 310778.3588 -5.3875 -6.3070 PRESSURE: 44039500 -387.269 -202.417 196.109 -202.417 375.353 294.459 196.109 294.459 -904.013 GPRESSURE: 44039500 -375.023 -41.7638 339.449 -222.297 469.772 296.596 94.6596 171.784 -857.345 PRESSAVG: 44039500 -41.4865 -26.8645 -42.9713 -26.8645 13.5546 -14.613 -42.9713 -14.613 1.59896 GPRESSAVG: 44039500 -42.1419 -25.7603 -44.8597 -28.6605 13.5634 -14.1805 -43.3801 -15.9186 1.89515 TIMING: 44039500 CPU: 13344.1, 0.00845317/step Wall: 13344.1, 0.00845317/step, 13.9959 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44039500 1856.6191 10349.2405 6932.2177 89.7507 -67533.7040 -726.4173 0.0000 0.0000 21900.0110 -27132.2823 309.5279 -49032.2933 -26955.4286 311.9549 -305.3095 -254.1988 310846.2246 -8.7777 -8.8944 LDB: ============= START OF LOAD BALANCING ============== 13349.4 LDB: ============== END OF LOAD BALANCING =============== 13349.4 LDB: =============== DONE WITH MIGRATION ================ 13349.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13349.8 LDB: Largest compute 2970 load 0.041167 is 13.7% of average load 0.300360 LDB: Average compute 0.010243 is 3.4% of average load 0.300360 LDB: TIME 13349.8 LOAD: AVG 0.30036 MAX 0.320945 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13349.8 LOAD: AVG 0.30036 MAX 0.320945 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13349.8 LOAD: AVG 0.30036 MAX 0.316782 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13349.8 LDB: =============== DONE WITH MIGRATION ================ 13349.8 Info: useSync: 1 useProxySync: 0 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 423.038 257.558 -11.2802 257.558 89.3602 503.136 -11.2802 503.136 -371.957 GPRESSURE: 44040000 418.614 257.354 26.7628 140.69 186.862 484.724 60.3692 313.222 -395.334 PRESSAVG: 44040000 18.7907 -2.88645 21.5112 -2.88645 -18.9643 -44.8694 21.5112 -44.8694 7.29536 GPRESSAVG: 44040000 19.4694 -3.41497 23.2245 -1.39596 -16.4054 -46.489 21.9636 -44.7172 8.24731 TIMING: 44040000 CPU: 13348.3, 0.0085353/step Wall: 13348.3, 0.0085353/step, 14.1307 hours remaining, 3856.718750 MB of memory 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 1857.9817 10316.9759 6901.8576 82.1694 -67490.5119 -775.5485 0.0000 0.0000 21898.1019 -27208.9739 309.5009 -49107.0758 -27031.4973 311.1379 46.8139 70.0475 312287.7949 2.3739 3.7705 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44040000 PRESSURE: 44040500 -600.654 -225.756 -86.4988 -225.756 -326.103 -201.135 -86.4988 -201.135 -1048.3 GPRESSURE: 44040500 -522.535 -277.353 -293.482 -285.278 -572.716 -78.1639 -117.556 -187.175 -897.506 PRESSAVG: 44040500 -45.0463 23.622 16.7216 23.622 63.8283 15.2047 16.7216 15.2047 3.71347 GPRESSAVG: 44040500 -45.0411 22.4736 16.2099 25.6781 64.3304 15.469 14.1007 16.1117 4.68077 TIMING: 44040500 CPU: 13352.6, 0.00848081/step Wall: 13352.6, 0.00848081/step, 14.0393 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44040500 1905.2234 10481.7088 6852.9851 71.0492 -67585.7641 -830.5510 0.0000 0.0000 21830.2076 -27275.1410 308.5413 -49105.3486 -27113.8677 310.5017 -658.3518 -664.2525 311378.7963 7.4985 7.9900 PRESSURE: 44041000 22.7124 88.978 189.401 88.978 22.449 203.188 189.401 203.188 -194.038 GPRESSURE: 44041000 170.509 67.432 297.901 63.007 -82.4508 97.8471 253.566 193.816 -146.049 PRESSAVG: 44041000 12.6627 -3.69487 -67.1257 -3.69487 -40.6293 -25.9221 -67.1257 -25.9221 -31.2629 GPRESSAVG: 44041000 13.2874 -2.60271 -66.9415 -4.51461 -37.9442 -24.6383 -67.8065 -26.9206 -32.915 TIMING: 44041000 CPU: 13356.8, 0.00850909/step Wall: 13356.8, 0.00850909/step, 14.0849 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44041000 1894.8130 10398.4537 6872.4112 88.8498 -67553.1029 -797.3758 0.0000 0.0000 21905.0874 -27190.8636 309.5997 -49095.9510 -27023.2548 310.7655 -49.6255 -19.3303 310433.6664 -19.7432 -19.1906 PRESSURE: 44041500 -191.449 282.158 174.342 282.158 231.671 -119.744 174.342 -119.744 -94.4659 GPRESSURE: 44041500 -168.216 282.081 173.25 238.32 184.679 -129.93 -25.3692 -13.8706 -67.3483 PRESSAVG: 44041500 -15.509 13.5847 -44.1383 13.5847 68.7676 48.4377 -44.1383 48.4377 -0.323699 GPRESSAVG: 44041500 -14.369 13.3207 -41.3168 14.5431 68.5112 47.4912 -45.1909 47.4866 -0.659896 TIMING: 44041500 CPU: 13361.1, 0.00844667/step Wall: 13361.1, 0.00844667/step, 13.9804 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44041500 1890.7564 10571.1437 6914.4835 77.5147 -67799.2147 -615.7800 0.0000 0.0000 22052.2446 -26908.8518 311.6795 -48961.0964 -26741.7820 312.0722 -18.0813 -16.9618 309551.0253 17.6450 17.8274 LDB: ============= START OF LOAD BALANCING ============== 13363 LDB: ============== END OF LOAD BALANCING =============== 13363 LDB: =============== DONE WITH MIGRATION ================ 13363 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13363.4 LDB: Largest compute 1114 load 0.041467 is 13.8% of average load 0.300811 LDB: Average compute 0.010277 is 3.4% of average load 0.300811 LDB: TIME 13363.4 LOAD: AVG 0.300811 MAX 0.325137 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13363.4 LOAD: AVG 0.300811 MAX 0.325137 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13363.4 LOAD: AVG 0.300811 MAX 0.317248 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13363.4 LDB: =============== DONE WITH MIGRATION ================ 13363.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44042000 -64.634 -148.389 -180.11 -148.389 -151.2 -244.542 -180.11 -244.542 -243.009 GPRESSURE: 44042000 67.204 -50.3462 -165.775 -144.092 -255.691 -228.947 -296.479 -316.631 -186.521 PRESSAVG: 44042000 -50.1079 -51.9873 1.5051 -51.9873 17.1826 -52.5168 1.5051 -52.5168 28.48 GPRESSAVG: 44042000 -48.7246 -47.2883 -0.340376 -50.3315 15.6428 -53.2992 1.56647 -50.1545 28.9552 TIMING: 44042000 CPU: 13365.3, 0.00848107/step Wall: 13365.3, 0.00848107/step, 14.0362 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44042000 1861.2329 10423.3429 6849.7172 72.5458 -67709.3361 -683.8967 0.0000 0.0000 22053.1319 -27133.2622 311.6921 -49186.3941 -26966.9686 311.2280 -152.9477 -125.0027 309961.4248 -1.4818 -1.3755 PRESSURE: 44042500 -443.164 -248 -42.8328 -248 -173.848 -91.9801 -42.8328 -91.9801 -433.69 GPRESSURE: 44042500 -395.285 -459.069 -79.5576 -259.356 -147.091 -42.1903 -134.63 -154.502 -378.389 PRESSAVG: 44042500 -18.626 -78.8361 -10.4911 -78.8361 40.1186 42.2343 -10.4911 42.2343 19.5423 GPRESSAVG: 44042500 -20.692 -80.4011 -12.5647 -79.4115 43.3408 42.5327 -10.0038 39.0161 18.1733 TIMING: 44042500 CPU: 13369.6, 0.00851689/step Wall: 13369.6, 0.00851689/step, 14.0943 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44042500 1891.9393 10270.0388 6862.4778 83.1741 -67611.2537 -780.9349 0.0000 0.0000 21972.2808 -27312.2779 310.5494 -49284.5586 -27133.0046 311.0397 -350.2336 -306.9213 310837.4963 13.6783 13.6074 PRESSURE: 44043000 46.635 202.82 -370.511 202.82 588.096 -323.031 -370.511 -323.031 139.789 GPRESSURE: 44043000 136.237 160.803 -353.262 195.067 480.973 -270.543 -201.609 -21.9877 233.315 PRESSAVG: 44043000 -19.4321 -45.5411 49.3407 -45.5411 103.64 -25.9436 49.3407 -25.9436 4.42237 GPRESSAVG: 44043000 -18.6405 -44.201 50.5747 -44.3859 104.232 -28.1206 51.1427 -24.8484 3.84518 TIMING: 44043000 CPU: 13373.8, 0.00853598/step Wall: 13373.8, 0.00853598/step, 14.1247 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44043000 1871.5358 10427.3113 6840.7469 86.9743 -67919.1017 -504.9004 0.0000 0.0000 21930.1541 -27267.2797 309.9540 -49197.4337 -27098.8536 309.6682 258.1733 283.5086 310252.4875 29.5434 29.8122 LDB: ============= START OF LOAD BALANCING ============== 13376.6 LDB: ============== END OF LOAD BALANCING =============== 13376.6 LDB: =============== DONE WITH MIGRATION ================ 13376.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13377 LDB: Largest compute 1532 load 0.043283 is 14.4% of average load 0.299888 LDB: Average compute 0.010250 is 3.4% of average load 0.299888 LDB: TIME 13377 LOAD: AVG 0.299888 MAX 0.32174 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13377 LOAD: AVG 0.299888 MAX 0.32174 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13377 LOAD: AVG 0.299888 MAX 0.316144 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13377 LDB: =============== DONE WITH MIGRATION ================ 13377 Info: useSync: 1 useProxySync: 0 PRESSURE: 44043500 -229.809 -159.229 -173.104 -159.229 139.783 80.1117 -173.104 80.1117 -114.779 GPRESSURE: 44043500 -224.459 -46.1169 -148.984 -226.305 158.142 176.32 -22.9247 -124.647 -95.8385 PRESSAVG: 44043500 32.3743 -29.3904 63.3785 -29.3904 16.2181 -69.1867 63.3785 -69.1867 2.64305 GPRESSAVG: 44043500 32.2635 -28.3685 62.9763 -28.6285 18.048 -67.6638 63.6385 -69.4138 2.74687 TIMING: 44043500 CPU: 13378.1, 0.00845664/step Wall: 13378.1, 0.00845665/step, 13.9922 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44043500 1916.2657 10416.9259 6895.0604 90.2174 -67597.6325 -922.0256 0.0000 0.0000 22069.1021 -27132.0866 311.9178 -49201.1888 -26965.1139 311.0157 -68.2685 -54.0520 309509.9511 17.0785 17.6861 PRESSURE: 44044000 -307.618 117.477 88.8489 117.477 -1147.52 117.24 88.8489 117.24 294.794 GPRESSURE: 44044000 -206.64 91.1087 -30.131 52.8406 -1130.85 76.2285 258.704 74.0079 223.479 PRESSAVG: 44044000 38.8044 -59.6623 25.3537 -59.6623 -9.34592 -25.5304 25.3537 -25.5304 14.0018 GPRESSAVG: 44044000 37.1297 -61.1258 26.2025 -58.9985 -7.81249 -26.6922 25.7133 -24.7176 15.7331 TIMING: 44044000 CPU: 13382.3, 0.0084802/step Wall: 13382.3, 0.0084802/step, 14.03 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44044000 1882.2511 10471.5079 6849.7318 79.7873 -67738.2403 -883.6601 0.0000 0.0000 22102.4322 -27236.1900 312.3889 -49338.6223 -27057.8126 311.7817 -386.7811 -371.3371 309592.4124 14.4867 15.0168 PRESSURE: 44044500 -125.807 33.8014 108.043 33.8014 565.07 139.552 108.043 139.552 276.767 GPRESSURE: 44044500 -96.8044 206.224 121.195 -74.2676 513.914 104.69 22.3799 92.3809 347.167 PRESSAVG: 44044500 -53.6698 38.596 -27.2953 38.596 51.8717 -2.00556 -27.2953 -2.00556 46.3617 GPRESSAVG: 44044500 -53.2287 40.6823 -28.4071 38.0428 49.4721 -3.0633 -28.4819 0.53622 46.4533 TIMING: 44044500 CPU: 13386.6, 0.00853421/step Wall: 13386.6, 0.00853421/step, 14.1182 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44044500 1908.3982 10244.5779 6847.5562 77.1247 -67800.3823 -611.5717 0.0000 0.0000 21946.8176 -27387.4794 310.1895 -49334.2970 -27218.4255 310.1067 238.6763 254.7589 310759.1724 14.8545 14.2322 LDB: ============= START OF LOAD BALANCING ============== 13390.2 LDB: ============== END OF LOAD BALANCING =============== 13390.2 LDB: =============== DONE WITH MIGRATION ================ 13390.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13390.6 LDB: Largest compute 130 load 0.043441 is 14.5% of average load 0.299584 LDB: Average compute 0.010223 is 3.4% of average load 0.299584 LDB: TIME 13390.6 LOAD: AVG 0.299584 MAX 0.325533 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13390.6 LOAD: AVG 0.299584 MAX 0.325533 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13390.6 LOAD: AVG 0.299584 MAX 0.316055 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13390.6 LDB: =============== DONE WITH MIGRATION ================ 13390.6 Info: useSync: 1 useProxySync: 0 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 -356.26 218.58 -150.133 218.58 167.662 126.644 -150.133 126.644 -313.129 GPRESSURE: 44045000 -441.641 249.047 -132.557 113.906 301.966 130.245 -21.5934 186.834 -261.744 PRESSAVG: 44045000 -96.1969 28.5727 8.73129 28.5727 79.0275 -10.5721 8.73129 -10.5721 3.08665 GPRESSAVG: 44045000 -96.444 27.1837 10.4501 29.8636 80.9457 -10.83 10.3011 -11.4483 3.76222 TIMING: 44045000 CPU: 13390.8, 0.00852358/step Wall: 13390.8, 0.00852358/step, 14.0994 hours remaining, 3856.718750 MB of memory 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 1857.3820 10453.8241 6833.1350 87.7861 -67649.4954 -831.1815 0.0000 0.0000 21711.4670 -27537.0827 306.8631 -49248.5497 -27368.1763 309.2356 -167.2423 -133.8062 309726.1474 -4.6942 -3.9120 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44045000 PRESSURE: 44045500 -144.631 179.914 -462.763 179.914 670.211 -204.246 -462.763 -204.246 407.322 GPRESSURE: 44045500 -34.8297 320.918 -315.067 83.9524 595.916 -205.917 -272.455 -109.795 414.897 PRESSAVG: 44045500 -47.9037 -14.7138 -10.685 -14.7138 86.5475 63.4243 -10.685 63.4243 13.1047 GPRESSAVG: 44045500 -46.7019 -14.9142 -12.3313 -14.4223 84.0823 63.8035 -10.8435 66.4061 13.0912 TIMING: 44045500 CPU: 13395.1, 0.00848413/step Wall: 13395.1, 0.00848413/step, 14.033 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44045500 1854.6155 10346.0992 6853.6476 82.1727 -68252.5609 -419.3003 0.0000 0.0000 21918.5750 -27616.7513 309.7903 -49535.3263 -27444.2816 309.1378 310.9676 325.3278 309450.0900 17.2495 16.8239 PRESSURE: 44046000 652.739 307.28 -160.592 307.28 64.9594 61.1208 -160.592 61.1208 1381.2 GPRESSURE: 44046000 595.357 272.971 -29.3868 208.845 214.205 9.11271 -212.876 181.889 1268.44 PRESSAVG: 44046000 -36.3414 37.6552 -34.1336 37.6552 49.9769 -45.3082 -34.1336 -45.3082 37.4663 GPRESSAVG: 44046000 -37.3984 35.4966 -34.1428 39.7768 49.9254 -46.5486 -33.2022 -47.6773 38.6353 TIMING: 44046000 CPU: 13399.3, 0.00847573/step Wall: 13399.3, 0.00847573/step, 14.0179 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44046000 1841.1597 10321.9566 6914.0167 82.1435 -67867.6389 -518.7179 0.0000 0.0000 21889.4273 -27337.6529 309.3783 -49227.0803 -27166.0810 310.1310 699.6323 692.6673 308911.7502 17.0340 17.0541 LDB: ============= START OF LOAD BALANCING ============== 13403.8 LDB: ============== END OF LOAD BALANCING =============== 13403.8 LDB: =============== DONE WITH MIGRATION ================ 13403.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13404.2 LDB: Largest compute 130 load 0.042883 is 14.2% of average load 0.301507 LDB: Average compute 0.010264 is 3.4% of average load 0.301507 LDB: TIME 13404.2 LOAD: AVG 0.301507 MAX 0.331487 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13404.2 LOAD: AVG 0.301507 MAX 0.331487 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13404.2 LOAD: AVG 0.301507 MAX 0.317815 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13404.2 LDB: =============== DONE WITH MIGRATION ================ 13404.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44046500 -485.008 -55.6325 -9.61193 -55.6325 -436.396 144.036 -9.61193 144.036 -17.6978 GPRESSURE: 44046500 -543.494 92.1694 57.7474 20.6202 -357.248 247.481 101.103 190.311 30.9878 PRESSAVG: 44046500 -88.3172 47.3995 -4.96126 47.3995 54.423 29.7298 -4.96126 29.7298 -13.8751 GPRESSAVG: 44046500 -89.3525 49.5909 -5.90599 46.7593 52.5298 31.7223 -6.07838 29.6729 -14.4928 TIMING: 44046500 CPU: 13403.6, 0.00848866/step Wall: 13403.6, 0.00848866/step, 14.0381 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44046500 1882.7518 10480.3621 6917.3559 91.3297 -67617.4494 -780.3003 0.0000 0.0000 21914.5363 -27111.4137 309.7332 -49025.9501 -26946.9604 310.6856 -313.0339 -289.9180 312329.0516 -15.9231 -17.1052 PRESSURE: 44047000 -99.1565 -136 -216.806 -136 636.769 190.644 -216.806 190.644 67.8553 GPRESSURE: 44047000 9.9217 -82.142 -191.202 34.0763 599.009 327.978 -325.834 121.155 50.9167 PRESSAVG: 44047000 -42.3532 17.8976 20.7189 17.8976 17.8187 9.97599 20.7189 9.97599 21.7343 GPRESSAVG: 44047000 -44.3578 15.8888 19.9304 17.31 18.0039 9.97271 22.1562 10.0818 20.7965 TIMING: 44047000 CPU: 13407.8, 0.00846899/step Wall: 13407.8, 0.00846899/step, 14.0044 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44047000 1835.3214 10400.8373 6873.2063 86.2112 -67780.1053 -566.0009 0.0000 0.0000 22011.9078 -27138.6221 311.1094 -49150.5299 -26964.5203 311.6144 201.8227 219.9490 310175.1938 -0.9334 -1.8525 PRESSURE: 44047500 -449.274 -63.5849 55.2311 -63.5849 -486.734 -280.53 55.2311 -280.53 -521.266 GPRESSURE: 44047500 -324.042 -194.885 36.0349 -243.18 -581.095 -53.5236 109.347 -448.055 -523.411 PRESSAVG: 44047500 -22.1038 -4.49251 -12.0052 -4.49251 47.4178 -11.6706 -12.0052 -11.6706 -14.3279 GPRESSAVG: 44047500 -23.7276 -5.82085 -15.4996 -5.80338 45.8425 -12.2214 -12.0149 -10.2861 -14.8627 TIMING: 44047500 CPU: 13412, 0.00847535/step Wall: 13412, 0.00847535/step, 14.0138 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44047500 1851.9315 10413.2476 6870.0162 74.1139 -67485.5872 -966.3895 0.0000 0.0000 21909.7749 -27332.8926 309.6659 -49242.6675 -27160.3541 309.8474 -485.7578 -476.1828 310796.9900 3.6620 2.4174 LDB: ============= START OF LOAD BALANCING ============== 13417.4 LDB: ============== END OF LOAD BALANCING =============== 13417.4 LDB: =============== DONE WITH MIGRATION ================ 13417.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13417.7 LDB: Largest compute 1136 load 0.043517 is 14.5% of average load 0.301083 LDB: Average compute 0.010288 is 3.4% of average load 0.301083 LDB: TIME 13417.7 LOAD: AVG 0.301083 MAX 0.322781 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13417.7 LOAD: AVG 0.301083 MAX 0.322781 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13417.7 LOAD: AVG 0.301083 MAX 0.317123 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13417.7 LDB: =============== DONE WITH MIGRATION ================ 13417.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44048000 -127.613 97.7431 199.539 97.7431 -318.854 -863.76 199.539 -863.76 448.115 GPRESSURE: 44048000 -7.48014 128.764 165.161 -3.99772 -313.826 -891.878 154.377 -664.78 324.623 PRESSAVG: 44048000 -53.5925 -16.2505 8.91532 -16.2505 61.4961 -68.4958 8.91532 -68.4958 -0.555453 GPRESSAVG: 44048000 -53.3073 -17.0879 9.63493 -16.8397 62.593 -67.5375 9.61657 -67.9929 0.6951 TIMING: 44048000 CPU: 13416.3, 0.00845912/step Wall: 13416.3, 0.00845912/step, 13.9857 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44048000 1871.8497 10354.4130 6903.0825 73.6417 -67658.7250 -822.9333 0.0000 0.0000 21660.7307 -27617.9408 306.1460 -49278.6715 -27446.8815 309.2866 0.5495 1.1055 309664.8745 2.4494 3.3269 PRESSURE: 44048500 -819.997 252.225 -280.326 252.225 -434.943 -149.923 -280.326 -149.923 -347.564 GPRESSURE: 44048500 -749.801 199.686 -202.422 288.11 -487.16 -215.528 -188.497 -286.48 -309.448 PRESSAVG: 44048500 -23.9978 -34.5583 -1.76154 -34.5583 25.8162 -68.4756 -1.76154 -68.4756 15.7119 GPRESSAVG: 44048500 -21.9257 -34.6079 -1.23403 -35.3839 25.4103 -66.8725 -0.73075 -68.6038 16.6886 TIMING: 44048500 CPU: 13420.5, 0.00843823/step Wall: 13420.5, 0.00843823/step, 13.95 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44048500 1851.1593 10235.3027 6849.5962 80.6522 -67703.7890 -719.8077 0.0000 0.0000 22037.0460 -27369.8402 311.4647 -49406.8863 -27193.2331 310.0712 -534.1683 -515.4697 310790.1806 5.8434 6.7244 PRESSURE: 44049000 248.767 118.536 155.106 118.536 10.2621 -131.127 155.106 -131.127 -540.163 GPRESSURE: 44049000 88.8735 78.8218 172.095 99.8003 111.744 -17.0825 110.445 21.0355 -499.721 PRESSAVG: 44049000 -25.2204 5.34092 -85.7468 5.34092 -3.24392 -6.67806 -85.7468 -6.67806 -3.71206 GPRESSAVG: 44049000 -24.6334 5.9819 -85.9784 7.43082 -4.74286 -8.06931 -89.0331 -6.02994 -1.66783 TIMING: 44049000 CPU: 13424.7, 0.00844443/step Wall: 13424.7, 0.00844443/step, 13.9591 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44049000 1872.6544 10347.4760 6840.6668 74.9323 -67852.9919 -712.4235 0.0000 0.0000 21734.2043 -27695.4815 307.1845 -49429.6858 -27534.5430 309.1651 -93.7111 -99.7012 309222.8021 -10.7255 -10.3480 PRESSURE: 44049500 -597.5 3.52869 221.542 3.52869 -54.4161 -284.983 221.542 -284.983 -132.568 GPRESSURE: 44049500 -236.113 -56.4818 183.868 70.0793 -230.47 -123.938 501.509 -37.7904 -256.654 PRESSAVG: 44049500 -1.25637 -93.9311 29.9143 -93.9311 -13.4996 48.4291 29.9143 48.4291 -20.9979 GPRESSAVG: 44049500 0.841312 -95.9441 28.98 -92.9339 -15.9169 48.2401 29.907 49.1784 -21.7176 TIMING: 44049500 CPU: 13428.9, 0.0084749/step Wall: 13428.9, 0.0084749/step, 14.0083 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44049500 1852.4003 10335.5285 6924.9065 99.1309 -67800.3915 -811.4291 0.0000 0.0000 22083.0783 -27316.7762 312.1153 -49399.8545 -27141.6946 310.2590 -261.4945 -241.0789 309051.2158 -11.9180 -12.2644 LDB: ============= START OF LOAD BALANCING ============== 13430.9 LDB: ============== END OF LOAD BALANCING =============== 13430.9 LDB: =============== DONE WITH MIGRATION ================ 13430.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13431.2 LDB: Largest compute 3237 load 0.041410 is 13.7% of average load 0.301197 LDB: Average compute 0.010273 is 3.4% of average load 0.301197 LDB: TIME 13431.3 LOAD: AVG 0.301197 MAX 0.326181 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13431.3 LOAD: AVG 0.301197 MAX 0.326181 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13431.3 LOAD: AVG 0.301197 MAX 0.317686 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13431.3 LDB: =============== DONE WITH MIGRATION ================ 13431.3 Info: useSync: 1 useProxySync: 0 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 -201.749 -186.288 170.643 -186.288 -482.614 -401.146 170.643 -401.146 207.868 GPRESSURE: 44050000 -57.9498 -64.8813 64.8149 -8.73329 -499.783 -257.592 167.437 -404.223 95.3582 PRESSAVG: 44050000 38.0474 -3.50199 -13.2858 -3.50199 -27.1908 49.9795 -13.2858 49.9795 6.75226 GPRESSAVG: 44050000 37.9554 -5.10419 -16.0409 -4.9939 -26.0211 50.4762 -10.2163 50.7118 8.51479 TIMING: 44050000 CPU: 13433.2, 0.0085228/step Wall: 13433.2, 0.0085228/step, 14.0863 hours remaining, 3856.718750 MB of memory 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 1845.5514 10353.1749 6891.6126 91.5994 -67980.9465 -735.9013 0.0000 0.0000 22005.9079 -27529.0015 311.0246 -49534.9094 -27361.5259 309.9325 -158.8316 -154.1249 309118.9905 5.8696 6.8164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44050000 PRESSURE: 44050500 669.203 7.96251 269.838 7.96251 926.699 335.761 269.838 335.761 -93.0031 GPRESSURE: 44050500 720.78 -59.7737 241.343 -175.099 804.625 268.54 221.636 384.077 1.18987 PRESSAVG: 44050500 42.2617 -4.7311 -12.6577 -4.7311 0.454909 90.1135 -12.6577 90.1135 34.7835 GPRESSAVG: 44050500 41.5027 -3.44394 -12.5251 -3.57483 0.106457 91.1094 -16.5247 89.7119 33.697 TIMING: 44050500 CPU: 13437.4, 0.00848072/step Wall: 13437.4, 0.00848072/step, 14.0156 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44050500 1897.4764 10175.2759 6862.6010 82.8496 -67827.4115 -601.5392 0.0000 0.0000 21933.9962 -27476.7516 310.0083 -49410.7478 -27296.5968 309.7195 500.9664 508.8650 309060.8095 25.8334 25.1020 PRESSURE: 44051000 212.292 -141.512 338.851 -141.512 388.518 -458.904 338.851 -458.904 550.143 GPRESSURE: 44051000 283.948 -26.3484 274.678 -269.798 436.865 -465.63 307.127 -393.14 558.724 PRESSAVG: 44051000 9.5763 -23.8956 37.6353 -23.8956 52.2979 -3.2048 37.6353 -3.2048 20.85 GPRESSAVG: 44051000 8.16254 -25.0783 39.4242 -23.4692 52.8704 -4.50244 38.3776 -3.68044 19.5959 TIMING: 44051000 CPU: 13441.7, 0.00848613/step Wall: 13441.7, 0.00848613/step, 14.0233 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44051000 1822.3093 10336.9012 6844.8480 83.5273 -67952.4830 -506.0606 0.0000 0.0000 21785.2743 -27585.6835 307.9063 -49370.9579 -27412.8654 310.0043 383.6509 426.5124 308293.0269 27.5747 26.8763 LDB: ============= START OF LOAD BALANCING ============== 13444.5 LDB: ============== END OF LOAD BALANCING =============== 13444.5 LDB: =============== DONE WITH MIGRATION ================ 13444.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13444.8 LDB: Largest compute 2942 load 0.045636 is 15.1% of average load 0.301730 LDB: Average compute 0.010312 is 3.4% of average load 0.301730 LDB: TIME 13444.8 LOAD: AVG 0.30173 MAX 0.326585 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13444.8 LOAD: AVG 0.30173 MAX 0.326585 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13444.8 LOAD: AVG 0.30173 MAX 0.317769 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13444.8 LDB: =============== DONE WITH MIGRATION ================ 13444.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44051500 -218.086 -247.548 -35.0105 -247.548 -486.219 -22.5765 -35.0105 -22.5765 470.98 GPRESSURE: 44051500 -146.667 -276.325 -130.138 -323.981 -413.009 -180.828 -5.99975 93.0819 394.612 PRESSAVG: 44051500 13.0226 -38.0204 12.8822 -38.0204 -38.592 -35.6864 12.8822 -35.6864 17.3128 GPRESSAVG: 44051500 14.1432 -39.0694 12.9001 -38.9047 -38.5136 -33.062 10.8348 -35.3576 18.1667 TIMING: 44051500 CPU: 13445.9, 0.00851528/step Wall: 13445.9, 0.00851528/step, 14.0703 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44051500 1896.1730 10383.9278 6833.9029 65.4156 -67976.5401 -528.0787 0.0000 0.0000 21754.1406 -27571.0589 307.4662 -49325.1995 -27403.7679 309.6086 -77.7747 -55.0213 310017.8668 -2.7522 -2.0679 PRESSURE: 44052000 467.026 -378.377 58.1063 -378.377 315.176 258.216 58.1063 258.216 343.768 GPRESSURE: 44052000 490.398 -435.181 118.218 -440.958 410.722 282.568 -116.268 36.4786 261.028 PRESSAVG: 44052000 -9.7585 -29.4253 -9.79482 -29.4253 0.168904 22.601 -9.79482 22.601 17.6088 GPRESSAVG: 44052000 -10.2405 -28.3289 -9.73707 -27.7931 1.52414 22.1466 -10.5412 23.0347 16.5526 TIMING: 44052000 CPU: 13450.2, 0.00843794/step Wall: 13450.2, 0.00843794/step, 13.9413 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44052000 1857.0430 10334.1161 6921.0476 84.2147 -67712.8142 -645.2234 0.0000 0.0000 21663.8244 -27497.7918 306.1897 -49161.6163 -27330.6265 309.0074 375.3231 387.3829 309925.0056 2.6731 2.6121 PRESSURE: 44052500 305.847 173.047 -199.924 173.047 397.513 116.656 -199.924 116.656 111.85 GPRESSURE: 44052500 407.897 31.8658 -135.414 101.667 367.455 186.874 -216.245 134.323 80.7958 PRESSAVG: 44052500 -111.063 -14.0598 -5.52141 -14.0598 89.434 70.5776 -5.52141 70.5776 18.6929 GPRESSAVG: 44052500 -111.238 -15.7093 -7.23759 -16.9189 86.756 69.8858 -6.40667 73.0638 18.8907 TIMING: 44052500 CPU: 13454.4, 0.00849652/step Wall: 13454.4, 0.00849652/step, 14.037 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44052500 1810.1934 10490.9194 6869.4024 84.6354 -68016.0446 -718.6737 0.0000 0.0000 21842.1967 -27637.3710 308.7108 -49479.5677 -27461.1526 309.0809 271.7366 285.3825 307629.6835 -0.9787 -1.8637 LDB: ============= START OF LOAD BALANCING ============== 13458.1 LDB: ============== END OF LOAD BALANCING =============== 13458.1 LDB: =============== DONE WITH MIGRATION ================ 13458.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13458.4 LDB: Largest compute 2942 load 0.043653 is 14.4% of average load 0.302233 LDB: Average compute 0.010322 is 3.4% of average load 0.302233 LDB: TIME 13458.4 LOAD: AVG 0.302233 MAX 0.325888 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13458.4 LOAD: AVG 0.302233 MAX 0.325888 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13458.4 LOAD: AVG 0.302233 MAX 0.318518 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13458.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13458.4 PRESSURE: 44053000 267.413 32.4308 -216.808 32.4308 -743.226 262.214 -216.808 262.214 -518.603 GPRESSURE: 44053000 45.1501 53.483 -259.784 12.7032 -730.436 229.123 -107.995 259.144 -289.267 PRESSAVG: 44053000 -25.2803 -27.4147 -43.7603 -27.4147 85.0462 11.9976 -43.7603 11.9976 -16.078 GPRESSAVG: 44053000 -24.0326 -28.5788 -44.0903 -27.4755 86.1245 13.1312 -44.4357 9.59637 -18.141 TIMING: 44053000 CPU: 13458.7, 0.00854157/step Wall: 13458.7, 0.00854157/step, 14.1102 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44053000 1934.3104 10263.0951 6819.5300 87.3664 -67666.0499 -784.4097 0.0000 0.0000 21874.6679 -27471.4898 309.1697 -49346.1578 -27296.6127 309.7089 -331.4721 -324.8511 309778.4810 14.5626 14.6503 PRESSURE: 44053500 572.266 -56.3752 116.531 -56.3752 -202.374 -93.7215 116.531 -93.7215 511.794 GPRESSURE: 44053500 439.543 -260.342 94.7992 -159.082 -73.6774 -22.5941 39.4422 -310.751 580.712 PRESSAVG: 44053500 -31.2146 4.79128 -29.8061 4.79128 6.66409 24.788 -29.8061 24.788 -10.5457 GPRESSAVG: 44053500 -31.8023 3.8571 -31.2924 4.83497 6.38571 25.2143 -28.4062 26.8259 -10.3611 TIMING: 44053500 CPU: 13462.9, 0.00847709/step Wall: 13462.9, 0.00847709/step, 14.0025 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44053500 1833.7825 10435.2494 6884.6412 73.3982 -67888.3217 -627.9673 0.0000 0.0000 21808.6555 -27480.5622 308.2367 -49289.2177 -27313.6626 308.4813 293.8950 315.5257 309159.4568 -11.6987 -11.9259 PRESSURE: 44054000 -699.685 -40.603 -119.39 -40.603 182.715 -4.09007 -119.39 -4.09007 83.2211 GPRESSURE: 44054000 -562.475 -101.923 1.90131 0.650257 134.669 24.9499 -130.988 -7.90759 -3.2146 PRESSAVG: 44054000 -47.5554 -41.9582 -20.0748 -41.9582 45.5424 38.9935 -20.0748 38.9935 -0.440846 GPRESSAVG: 44054000 -45.6206 -39.1533 -15.9209 -38.34 45.5976 38.2161 -20.6216 40.669 -0.914453 TIMING: 44054000 CPU: 13467.1, 0.00843104/step Wall: 13467.1, 0.00843104/step, 13.9253 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44054000 1879.7678 10435.4554 6837.0860 85.1142 -67890.3666 -740.9027 0.0000 0.0000 21930.1018 -27463.7441 309.9532 -49393.8459 -27294.9516 309.6046 -144.5829 -143.6735 309829.1147 -0.8180 -0.3125 LDB: ============= START OF LOAD BALANCING ============== 13471.6 LDB: ============== END OF LOAD BALANCING =============== 13471.6 LDB: =============== DONE WITH MIGRATION ================ 13471.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13472 LDB: Largest compute 2961 load 0.043058 is 14.3% of average load 0.301337 LDB: Average compute 0.010258 is 3.4% of average load 0.301337 LDB: TIME 13472 LOAD: AVG 0.301337 MAX 0.327443 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13472 LOAD: AVG 0.301337 MAX 0.327443 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13472 LOAD: AVG 0.301337 MAX 0.317522 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13472 LDB: =============== DONE WITH MIGRATION ================ 13472 Info: useSync: 1 useProxySync: 0 PRESSURE: 44054500 -216.633 191.071 213.221 191.071 -133.256 -259.343 213.221 -259.343 67.1805 GPRESSURE: 44054500 -182.342 186.711 192.426 368.623 -101.068 -275.956 75.4288 -164.701 59.5864 PRESSAVG: 44054500 -7.30077 -36.0526 -50.2982 -36.0526 9.32426 24.3429 -50.2982 24.3429 8.20738 GPRESSAVG: 44054500 -8.71917 -34.567 -52.856 -38.7729 10.9304 25.0568 -48.6512 25.3582 7.28299 TIMING: 44054500 CPU: 13471.4, 0.00852648/step Wall: 13471.4, 0.00852648/step, 14.0817 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44054500 1899.6840 10334.4934 6847.4835 80.5398 -67963.6557 -526.0705 0.0000 0.0000 21812.4239 -27515.1017 308.2900 -49327.5256 -27340.4370 310.1140 -94.2360 -74.6079 309697.5659 3.4103 3.1647 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 306.873 521.52 63.518 521.52 263.287 185.79 63.518 185.79 87.7803 GPRESSURE: 44055000 278.531 476.071 79.1926 458.401 460.432 16.6632 48.3935 268.599 8.03509 PRESSAVG: 44055000 30.8259 -21.3297 -40.3902 -21.3297 -40.2388 -20.0281 -40.3902 -20.0281 27.9165 GPRESSAVG: 44055000 30.6898 -20.4261 -41.6103 -20.6756 -38.016 -18.8423 -42.6296 -19.9888 27.6356 TIMING: 44055000 CPU: 13475.7, 0.00863132/step Wall: 13475.7, 0.00863132/step, 14.2537 hours remaining, 3856.718750 MB of memory 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 1842.6529 10373.2110 6867.3141 82.8166 -67888.5498 -592.1950 0.0000 0.0000 21904.5057 -27410.2445 309.5914 -49314.7502 -27238.0727 309.9400 219.3133 248.9994 311331.6634 6.1678 6.7698 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44055000 PRESSURE: 44055500 -199.447 -217.627 330.692 -217.627 44.093 -93.1023 330.692 -93.1023 -388.51 GPRESSURE: 44055500 -155.198 -56.0775 341.317 -231.973 74.1856 -11.6476 404.291 -45.6959 -378.444 PRESSAVG: 44055500 23.6996 -16.0213 -39.4385 -16.0213 8.8152 -7.15903 -39.4385 -7.15903 19.7203 GPRESSAVG: 44055500 21.5769 -16.0743 -40.1778 -15.7469 7.98785 -7.77907 -38.2903 -8.56009 18.7417 TIMING: 44055500 CPU: 13480, 0.00849142/step Wall: 13480, 0.00849142/step, 14.0215 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44055500 1863.9924 10411.8710 6800.4066 77.9103 -67741.0710 -680.3859 0.0000 0.0000 21962.7927 -27304.4840 310.4153 -49267.2766 -27138.8637 310.6307 -181.2881 -153.1521 311167.4797 17.4117 16.1022 LDB: ============= START OF LOAD BALANCING ============== 13485.3 LDB: ============== END OF LOAD BALANCING =============== 13485.3 LDB: =============== DONE WITH MIGRATION ================ 13485.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13485.6 LDB: Largest compute 2882 load 0.042632 is 14.3% of average load 0.298980 LDB: Average compute 0.010199 is 3.4% of average load 0.298980 LDB: TIME 13485.6 LOAD: AVG 0.29898 MAX 0.326386 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13485.6 LOAD: AVG 0.29898 MAX 0.326386 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13485.6 LOAD: AVG 0.29898 MAX 0.314883 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13485.6 LDB: =============== DONE WITH MIGRATION ================ 13485.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44056000 -434.105 -172.202 -341.264 -172.202 -157.401 88.3191 -341.264 88.3191 572.295 GPRESSURE: 44056000 -615.323 -254.511 -156.301 -367.229 -4.9078 16.5573 -285.75 -115.258 612.284 PRESSAVG: 44056000 -18.6692 11.0153 24.9341 11.0153 -33.0966 10.3212 24.9341 10.3212 2.04319 GPRESSAVG: 44056000 -19.2212 12.7212 25.3516 9.37136 -34.2278 10.371 25.547 10.895 0.625739 TIMING: 44056000 CPU: 13484.2, 0.00847447/step Wall: 13484.2, 0.00847447/step, 13.9923 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44056000 1883.0135 10236.5948 6845.6523 85.9379 -67772.1159 -636.2596 0.0000 0.0000 21990.4236 -27366.7535 310.8058 -49357.1771 -27202.9185 310.3513 -6.4037 -2.6489 310922.4018 -16.5742 -17.6078 PRESSURE: 44056500 114.81 -31.3192 0.863012 -31.3192 205.175 -179.766 0.863012 -179.766 -253.927 GPRESSURE: 44056500 96.2115 -12.6403 -115.199 -34.9478 27.7063 -197.538 37.8322 25.5011 -10.5529 PRESSAVG: 44056500 30.4656 12.6395 4.11 12.6395 21.5529 64.8067 4.11 64.8067 0.209241 GPRESSAVG: 44056500 30.9577 13.6299 3.5133 14.637 20.9173 62.3105 2.51192 65.4285 -0.302728 TIMING: 44056500 CPU: 13488.4, 0.00847573/step Wall: 13488.4, 0.00847573/step, 13.9932 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44056500 1851.0071 10325.9093 6832.1501 81.6663 -67680.7453 -761.8738 0.0000 0.0000 22027.0853 -27324.8009 311.3239 -49351.8863 -27156.1794 310.3779 22.0193 37.7883 310281.4552 17.4093 17.1908 PRESSURE: 44057000 -842.204 -152.283 -234.481 -152.283 -443.37 266.468 -234.481 266.468 -254.64 GPRESSURE: 44057000 -781.749 -271.088 -235.754 -213.654 -464.583 191.103 -204.266 440.035 -268.553 PRESSAVG: 44057000 -6.29517 78.7119 48.6918 78.7119 16.9488 50.8532 48.6918 50.8532 42.7603 GPRESSAVG: 44057000 -5.84274 78.4382 48.2702 80.4228 18.297 52.32 48.7686 50.2992 42.4726 TIMING: 44057000 CPU: 13492.7, 0.00845015/step Wall: 13492.7, 0.00845014/step, 13.9498 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44057000 1884.9464 10331.6705 6802.1602 90.5015 -67826.4898 -584.3843 0.0000 0.0000 22029.5489 -27272.0467 311.3588 -49301.5956 -27101.2313 310.1578 -513.4046 -504.9615 311869.1603 17.8047 18.3090 PRESSURE: 44057500 203.356 -181.393 -676.063 -181.393 226.437 128.885 -676.063 128.885 333.369 GPRESSURE: 44057500 211.738 -162.385 -554.872 -183.714 354.142 42.978 -453.771 57.503 216.741 PRESSAVG: 44057500 -38.8384 -5.1048 -98.3046 -5.1048 41.7715 25.303 -98.3046 25.303 38.0681 GPRESSAVG: 44057500 -38.277 -5.5499 -98.5598 -5.27687 40.2035 25.6678 -97.6953 25.0903 38.1295 TIMING: 44057500 CPU: 13496.9, 0.00849503/step Wall: 13496.9, 0.00849503/step, 14.0227 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44057500 1848.1177 10369.2024 6825.5046 82.9495 -67714.5512 -614.9658 0.0000 0.0000 22022.6983 -27181.0445 311.2619 -49203.7428 -27007.0376 311.6208 254.3873 260.8735 309494.1989 13.6671 13.3520 LDB: ============= START OF LOAD BALANCING ============== 13498.9 LDB: ============== END OF LOAD BALANCING =============== 13498.9 LDB: =============== DONE WITH MIGRATION ================ 13498.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13499.2 LDB: Largest compute 388 load 0.041189 is 13.7% of average load 0.300518 LDB: Average compute 0.010247 is 3.4% of average load 0.300518 LDB: TIME 13499.2 LOAD: AVG 0.300518 MAX 0.323577 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13499.2 LOAD: AVG 0.300518 MAX 0.323577 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13499.2 LOAD: AVG 0.300518 MAX 0.316869 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13499.2 LDB: =============== DONE WITH MIGRATION ================ 13499.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44058000 22.2186 32.9082 -250.063 32.9082 -304.988 120.101 -250.063 120.101 -718.388 GPRESSURE: 44058000 117.472 -24.8372 -233.008 -28.1376 -419.371 232.885 -96.744 90.274 -643.587 PRESSAVG: 44058000 18.0863 8.40608 -36.1453 8.40608 -20.2199 9.05659 -36.1453 9.05659 15.0111 GPRESSAVG: 44058000 17.5577 8.7197 -34.7724 9.86554 -20.1801 8.42003 -35.2289 9.71267 15.0001 TIMING: 44058000 CPU: 13501.1, 0.0084756/step Wall: 13501.1, 0.0084756/step, 13.9894 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44058000 1872.1437 10325.2792 6849.9501 93.1106 -67494.1870 -801.3738 0.0000 0.0000 21825.6402 -27329.4370 308.4768 -49155.0772 -27160.1752 310.3877 -333.7193 -315.1621 311439.3755 4.2925 4.1259 PRESSURE: 44058500 459.056 188.354 -34.0163 188.354 876.222 69.9099 -34.0163 69.9099 819.798 GPRESSURE: 44058500 431.211 176.337 -22.311 96.1132 922.31 182.37 73.9276 190.06 800.521 PRESSAVG: 44058500 -39.3413 32.8462 -14.1118 32.8462 38.8836 56.6682 -14.1118 56.6682 5.90663 GPRESSAVG: 44058500 -38.4017 30.9768 -13.7022 32.4524 39.3458 55.2431 -14.6567 55.2968 3.96803 TIMING: 44058500 CPU: 13505.4, 0.00846026/step Wall: 13505.4, 0.00846026/step, 13.963 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44058500 1865.1170 10470.9151 6785.5222 82.0994 -67874.0769 -584.1395 0.0000 0.0000 21844.8412 -27409.7216 308.7482 -49254.5627 -27243.4204 310.1176 718.3585 718.0140 310544.3908 1.8163 1.6374 PRESSURE: 44059000 336.643 -322.163 324.422 -322.163 13.3164 94.4719 324.422 94.4719 335.684 GPRESSURE: 44059000 429.465 -222.935 107.585 -289.821 -29.4675 45.6541 341.988 17.8554 305.487 PRESSAVG: 44059000 32.5671 -52.9204 54.2491 -52.9204 8.87511 -24.1149 54.2491 -24.1149 -21.8443 GPRESSAVG: 44059000 31.3878 -52.9928 52.3934 -50.7354 8.63366 -25.3139 54.2788 -25.7891 -22.8027 TIMING: 44059000 CPU: 13509.6, 0.00850527/step Wall: 13509.6, 0.00850527/step, 14.0361 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44059000 1823.0473 10359.5911 6808.0006 80.7365 -67849.5993 -506.0907 0.0000 0.0000 21956.9220 -27327.3925 310.3323 -49284.3145 -27154.8339 310.6820 228.5480 235.1615 312143.7482 6.5326 5.7396 LDB: ============= START OF LOAD BALANCING ============== 13512.4 LDB: ============== END OF LOAD BALANCING =============== 13512.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13512.4 LDB: ============= START OF LOAD BALANCING ============== 13512.8 LDB: Largest compute 3258 load 0.042177 is 14.1% of average load 0.300096 LDB: Average compute 0.010215 is 3.4% of average load 0.300096 LDB: TIME 13512.8 LOAD: AVG 0.300096 MAX 0.324615 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13512.8 LOAD: AVG 0.300096 MAX 0.324615 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13512.8 LOAD: AVG 0.300096 MAX 0.316577 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13512.8 LDB: =============== DONE WITH MIGRATION ================ 13512.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44059500 -166.488 -27.7239 -17.1603 -27.7239 444.014 476.446 -17.1603 476.446 531.593 GPRESSURE: 44059500 -125.585 -101.118 95.0989 46.2823 352.953 460.218 68.4106 192.172 670.839 PRESSAVG: 44059500 -12.4555 37.348 23.4205 37.348 -42.029 4.64802 23.4205 4.64802 -6.96952 GPRESSAVG: 44059500 -13.2858 40.4541 23.3732 37.654 -42.8896 4.63167 22.3444 4.03568 -6.70485 TIMING: 44059500 CPU: 13513.9, 0.00848785/step Wall: 13513.9, 0.00848785/step, 14.0061 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44059500 1887.3619 10311.3396 6819.8639 87.8407 -68025.1942 -453.9263 0.0000 0.0000 22049.9106 -27322.8038 311.6466 -49372.7144 -27141.8307 310.6071 269.7065 299.4025 310992.8709 -20.4846 -20.9601 PRESSURE: 44060000 125.449 439.699 117.249 439.699 -374.173 -263.466 117.249 -263.466 -104.195 GPRESSURE: 44060000 110.344 294.751 212.133 234.73 -402.395 -322.249 4.21109 -144.14 22.6034 PRESSAVG: 44060000 36.2284 48.0489 0.426058 48.0489 26.9721 12.0688 0.426058 12.0688 14.4456 GPRESSAVG: 44060000 35.6023 47.0023 -1.2157 47.7837 25.6559 12.2858 -1.76614 11.0526 15.793 TIMING: 44060000 CPU: 13518.1, 0.00845094/step Wall: 13518.1, 0.00845094/step, 13.9441 hours remaining, 3856.718750 MB of memory 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 1851.1138 10432.4381 6808.3242 69.7143 -67724.2261 -719.1086 0.0000 0.0000 21931.9863 -27349.7579 309.9799 -49281.7443 -27175.9373 311.0677 -117.6395 -89.8158 311331.1106 25.8820 25.6837 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44060000 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: 44060500 -166.865 481.501 47.3473 481.501 234.271 182.024 47.3473 182.024 68.5627 GPRESSURE: 44060500 73.7717 224.583 164.247 538.642 157.248 45.8379 188.106 178.051 -25.9139 PRESSAVG: 44060500 25.8889 67.6382 19.6827 67.6382 -42.3429 12.4475 19.6827 12.4475 -1.68401 GPRESSAVG: 44060500 27.6691 67.0841 21.1235 67.7739 -42.7052 10.8838 20.972 12.3505 -2.09788 TIMING: 44060500 CPU: 13522.3, 0.00846305/step Wall: 13522.3, 0.00846305/step, 13.9629 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44060500 1849.5298 10274.0123 6820.0870 76.3831 -67766.8887 -642.4056 0.0000 0.0000 21815.4288 -27573.8533 308.3325 -49389.2821 -27402.6146 310.1865 45.3232 68.3687 312809.5817 -6.0460 -5.7114 LDB: ============= START OF LOAD BALANCING ============== 13526 LDB: ============== END OF LOAD BALANCING =============== 13526 LDB: =============== DONE WITH MIGRATION ================ 13526 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13526.3 LDB: Largest compute 130 load 0.043860 is 14.6% of average load 0.299740 LDB: Average compute 0.010224 is 3.4% of average load 0.299740 LDB: TIME 13526.3 LOAD: AVG 0.29974 MAX 0.324908 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13526.3 LOAD: AVG 0.29974 MAX 0.324908 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13526.3 LOAD: AVG 0.29974 MAX 0.315896 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13526.3 LDB: =============== DONE WITH MIGRATION ================ 13526.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44061000 -228.438 251.82 -13.5531 251.82 -44.8863 -265.498 -13.5531 -265.498 439.182 GPRESSURE: 44061000 -170.604 176.087 49.2265 207.698 59.2002 -269.947 62.2673 -360.224 282.025 PRESSAVG: 44061000 -5.78942 62.5729 -1.75549 62.5729 -4.09462 0.156716 -1.75549 0.156716 -21.6743 GPRESSAVG: 44061000 -5.33956 65.3177 -1.78599 61.0771 -1.08567 4.09792 -2.675 -1.0696 -20.2426 TIMING: 44061000 CPU: 13526.6, 0.008502/step Wall: 13526.6, 0.008502/step, 14.0259 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44061000 1813.8291 10312.9273 6804.3944 84.8880 -67696.1943 -610.1790 0.0000 0.0000 22022.0653 -27268.2692 311.2530 -49290.3345 -27082.8445 309.4256 55.2858 56.8737 310506.1234 -10.5195 -8.8893 PRESSURE: 44061500 -292.999 -210.746 -176.091 -210.746 -419.812 -249.452 -176.091 -249.452 958.146 GPRESSURE: 44061500 -281.66 -160.033 -211.55 -40.61 -274.089 -233.682 -324.767 -268.59 873 PRESSAVG: 44061500 -27.644 -16.1326 -19.0881 -16.1326 19.3675 26.0519 -19.0881 26.0519 23.4612 GPRESSAVG: 44061500 -28.4388 -20.0518 -18.96 -16.3551 19.9356 26.2023 -18.6511 27.0578 23.8487 TIMING: 44061500 CPU: 13530.8, 0.00841506/step Wall: 13530.8, 0.00841506/step, 13.8813 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44061500 1826.0937 10238.2850 6858.5950 79.7026 -67570.5863 -624.5833 0.0000 0.0000 21940.6172 -27251.8761 310.1018 -49192.4933 -27087.2214 309.4890 81.7785 105.7501 312443.0346 5.0615 5.1152 PRESSURE: 44062000 -341.383 -156.306 -0.648332 -156.306 198.042 -38.4774 -0.648332 -38.4774 500.378 GPRESSURE: 44062000 -281.826 78.5218 22.3563 -233.515 253.964 54.6344 117.089 -29.3445 442.667 PRESSAVG: 44062000 13.775 21.7034 21.4973 21.7034 -4.76865 -42.4774 21.4973 -42.4774 -8.42413 GPRESSAVG: 44062000 14.1843 23.0165 19.7491 20.6052 -5.5682 -40.4637 20.9597 -43.3945 -9.56765 TIMING: 44062000 CPU: 13535, 0.00844255/step Wall: 13535, 0.00844255/step, 13.9255 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44062000 1831.6577 10313.0436 6838.2015 84.1081 -67561.0218 -669.0307 0.0000 0.0000 22005.1497 -27157.8918 311.0139 -49163.0414 -26991.8033 310.2491 119.0123 138.2682 312757.1214 0.1941 -0.3172 LDB: ============= START OF LOAD BALANCING ============== 13539.5 LDB: ============== END OF LOAD BALANCING =============== 13539.5 LDB: =============== DONE WITH MIGRATION ================ 13539.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13539.9 LDB: Largest compute 130 load 0.044750 is 14.9% of average load 0.300308 LDB: Average compute 0.010212 is 3.4% of average load 0.300308 LDB: TIME 13539.9 LOAD: AVG 0.300308 MAX 0.326639 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13539.9 LOAD: AVG 0.300308 MAX 0.326639 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13539.9 LOAD: AVG 0.300308 MAX 0.316798 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13539.9 LDB: =============== DONE WITH MIGRATION ================ 13539.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44062500 -92.9336 -103.235 35.9627 -103.235 -37.8714 -503.777 35.9627 -503.777 -169.641 GPRESSURE: 44062500 -2.87801 -198.026 93.3412 -22.6397 -162.44 -763.872 236.551 -310.125 -79.9208 PRESSAVG: 44062500 -32.4687 95.8107 34.1933 95.8107 72.5192 -10.5021 34.1933 -10.5021 0.655493 GPRESSAVG: 44062500 -34.1581 95.6219 35.4661 94.9387 71.9012 -11.8026 32.7488 -9.29782 2.0198 TIMING: 44062500 CPU: 13539.2, 0.00848282/step Wall: 13539.2, 0.00848282/step, 13.9908 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44062500 1888.1924 10304.9262 6853.2953 84.0373 -67708.9169 -719.7414 0.0000 0.0000 22004.0576 -27294.1495 310.9985 -49298.2071 -27128.4895 310.9223 -100.1487 -81.7463 312131.1647 13.5687 13.2543 PRESSURE: 44063000 140.743 278.26 -143.562 278.26 376.964 -150.137 -143.562 -150.137 43.3815 GPRESSURE: 44063000 234.74 168.148 -122.454 399.366 281.371 -107.315 -122.748 -221.749 132.151 PRESSAVG: 44063000 -80.9843 -1.59545 -8.24211 -1.59545 84.4123 -58.7159 -8.24211 -58.7159 2.1876 GPRESSAVG: 44063000 -79.9736 -1.68967 -9.16541 0.554779 84.7642 -56.7284 -8.23846 -63.8494 1.37732 TIMING: 44063000 CPU: 13543.5, 0.00846086/step Wall: 13543.5, 0.00846086/step, 13.9534 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44063000 1849.8953 10337.0371 6919.9306 96.7210 -67750.4301 -549.7407 0.0000 0.0000 22009.3457 -27087.2411 311.0732 -49096.5868 -26915.9150 310.1252 187.0296 216.0871 311059.1487 1.8719 2.0560 PRESSURE: 44063500 -445.132 -148.282 77.9981 -148.282 641.526 -39.149 77.9981 -39.149 186.509 GPRESSURE: 44063500 -428.289 -48.168 86.3503 -35.4379 752.558 -116.322 104.11 4.27847 170.273 PRESSAVG: 44063500 -92.2093 -40.1421 33.4184 -40.1421 0.123258 7.79427 33.4184 7.79427 -4.86871 GPRESSAVG: 44063500 -90.9371 -38.9533 32.3821 -41.9063 0.660922 8.88952 33.1393 11.3205 -5.04678 TIMING: 44063500 CPU: 13547.7, 0.00848595/step Wall: 13547.7, 0.00848594/step, 13.9936 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44063500 1897.5390 10415.4672 6896.0069 72.2312 -67908.5629 -417.3920 0.0000 0.0000 21957.7966 -27086.9139 310.3446 -49044.7105 -26922.4977 311.5511 127.6342 164.8471 310590.8101 -32.3183 -31.7743 LDB: ============= START OF LOAD BALANCING ============== 13553.1 LDB: ============== END OF LOAD BALANCING =============== 13553.1 LDB: =============== DONE WITH MIGRATION ================ 13553.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13553.4 LDB: Largest compute 3258 load 0.042552 is 14.2% of average load 0.299165 LDB: Average compute 0.010235 is 3.4% of average load 0.299165 LDB: TIME 13553.4 LOAD: AVG 0.299165 MAX 0.324403 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13553.4 LOAD: AVG 0.299165 MAX 0.324403 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13553.4 LOAD: AVG 0.299165 MAX 0.315458 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13553.4 LDB: =============== DONE WITH MIGRATION ================ 13553.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44064000 -435.074 -192.288 -217.414 -192.288 -546.586 206.96 -217.414 206.96 786.878 GPRESSURE: 44064000 -426.346 -255.798 -229.782 -75.895 -380.752 219.042 -242.05 302.012 634.412 PRESSAVG: 44064000 -45.8815 -32.6263 1.63438 -32.6263 42.6986 -34.3023 1.63438 -34.3023 10.5063 GPRESSAVG: 44064000 -47.3664 -33.0285 1.09154 -33.87 40.7729 -34.2379 1.9696 -36.625 11.2669 TIMING: 44064000 CPU: 13552, 0.00854718/step Wall: 13552, 0.00854718/step, 14.0933 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44064000 1866.2496 10356.4963 6904.4246 81.0502 -67770.5317 -779.3988 0.0000 0.0000 22091.5467 -27250.1631 312.2350 -49341.7099 -27080.8015 311.5643 -64.9273 -57.5620 310391.1045 2.4411 1.5578 PRESSURE: 44064500 34.4221 188.614 -7.55562 188.614 -206.792 102.471 -7.55562 102.471 -58.7596 GPRESSURE: 44064500 -24.4504 169.923 127.528 61.4921 -183.307 119.817 130.458 93.4465 -9.58132 PRESSAVG: 44064500 16.1003 33.5669 -7.81985 33.5669 42.1722 -0.34726 -7.81985 -0.34726 19.0615 GPRESSAVG: 44064500 14.835 32.3255 -5.97673 29.4409 41.8794 0.0816592 -8.71907 2.51437 19.6331 TIMING: 44064500 CPU: 13556.2, 0.00845709/step Wall: 13556.2, 0.00845709/step, 13.9436 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44064500 1886.4686 10496.6294 6856.1943 77.1407 -67908.0152 -651.9711 0.0000 0.0000 21948.3595 -27295.1937 310.2113 -49243.5532 -27122.9216 310.2630 -77.0431 -72.4462 311891.0992 25.7780 25.4492 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 -112.835 281.063 278.568 281.063 -228.278 -140.652 278.568 -140.652 785.191 GPRESSURE: 44065000 -19.352 224.126 399.402 411.094 -256.053 -219.515 184.851 -39.82 695.756 PRESSAVG: 44065000 -0.434915 -63.5782 -12.3054 -63.5782 8.62232 17.0673 -12.3054 17.0673 14.72 GPRESSAVG: 44065000 1.61269 -64.2475 -12.5366 -62.2973 7.90119 18.5995 -15.5296 16.4242 14.2918 TIMING: 44065000 CPU: 13560.6, 0.00868087/step Wall: 13560.6, 0.00868087/step, 14.3114 hours remaining, 3856.718750 MB of memory 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 1827.8263 10390.8861 6871.0015 86.5076 -67780.4065 -590.0424 0.0000 0.0000 21958.6977 -27235.5297 310.3574 -49194.2274 -27068.0843 311.6054 148.0261 140.1173 310810.4043 7.6358 7.9352 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44065000 PRESSURE: 44065500 136.599 58.9623 255.278 58.9623 -182.811 349.913 255.278 349.913 -54.8555 GPRESSURE: 44065500 162.578 -12.2118 167.858 172.547 -26.7547 374.32 211.15 91.781 -172.436 PRESSAVG: 44065500 -32.1389 -28.3608 -6.67732 -28.3608 -6.83168 1.19514 -6.67732 1.19514 -10.4545 GPRESSAVG: 44065500 -34.1044 -28.9249 -9.41888 -29.0217 -4.64658 -0.256431 -4.99208 1.8155 -10.343 TIMING: 44065500 CPU: 13564.8, 0.00856945/step Wall: 13564.8, 0.00856945/step, 14.1265 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44065500 1893.0016 10349.7331 6885.0856 90.1348 -67811.2713 -809.2213 0.0000 0.0000 21911.6262 -27490.9114 309.6921 -49402.5375 -27313.9742 309.8625 -33.6893 -12.2042 311328.1154 -16.4750 -16.3647 LDB: ============= START OF LOAD BALANCING ============== 13566.8 LDB: ============== END OF LOAD BALANCING =============== 13566.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13566.8 LDB: ============= START OF LOAD BALANCING ============== 13567.2 LDB: Largest compute 2942 load 0.041237 is 13.8% of average load 0.298933 LDB: Average compute 0.010208 is 3.4% of average load 0.298933 LDB: TIME 13567.2 LOAD: AVG 0.298933 MAX 0.32131 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13567.2 LOAD: AVG 0.298933 MAX 0.32131 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13567.2 LOAD: AVG 0.298933 MAX 0.315266 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13567.2 LDB: =============== DONE WITH MIGRATION ================ 13567.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44066000 551.041 93.5429 97.9225 93.5429 -355.563 65.0887 97.9225 65.0887 -107.466 GPRESSURE: 44066000 404.717 96.0841 150.365 -118.333 -222.425 65.6064 50.7057 35.6376 -24.7074 PRESSAVG: 44066000 -47.0605 -2.8015 -10.9657 -2.8015 -9.61823 5.74825 -10.9657 5.74825 -30.5078 GPRESSAVG: 44066000 -46.1624 -2.78423 -12.1114 -2.02412 -10.7018 5.69827 -10.7957 4.29528 -31.0024 TIMING: 44066000 CPU: 13569.1, 0.00849487/step Wall: 13569.1, 0.00849487/step, 14.0024 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44066000 1947.9927 10294.5057 6827.9569 77.2727 -67929.2094 -583.2913 0.0000 0.0000 22076.3429 -27288.4297 312.0201 -49364.7726 -27113.2817 310.3894 29.3371 52.5283 311326.5312 -29.0622 -29.2888 PRESSURE: 44066500 268.49 -326.928 -149.653 -326.928 105.276 -327.309 -149.653 -327.309 111.633 GPRESSURE: 44066500 368.837 -23.2279 -231.759 -214.508 2.3272 -344.757 128.935 -281.134 134.496 PRESSAVG: 44066500 2.83392 41.4075 -31.9925 41.4075 -7.31851 -57.3869 -31.9925 -57.3869 -37.0612 GPRESSAVG: 44066500 3.9998 41.0691 -32.2635 42.0515 -7.46448 -57.7116 -31.8703 -57.9482 -36.8177 TIMING: 44066500 CPU: 13573.4, 0.0086161/step Wall: 13573.4, 0.0086161/step, 14.201 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44066500 1892.2134 10257.6185 6889.8701 73.1939 -67572.8007 -667.8974 0.0000 0.0000 22234.8972 -26892.9052 314.2611 -49127.8023 -26716.0745 312.2720 161.7998 168.5535 311428.8624 -13.8486 -13.4275 PRESSURE: 44067000 84.1995 68.1438 304.874 68.1438 -337.883 72.04 304.874 72.04 290.99 GPRESSURE: 44067000 13.8284 57.203 262.088 196.732 -326.347 -10.9951 199.956 44.3265 360.522 PRESSAVG: 44067000 22.9034 35.6274 -16.2226 35.6274 2.0498 -75.4916 -16.2226 -75.4916 2.48067 GPRESSAVG: 44067000 24.738 36.6078 -16.6321 33.4766 1.73265 -77.5538 -15.0969 -74.3579 1.03284 TIMING: 44067000 CPU: 13577.7, 0.00860514/step Wall: 13577.7, 0.00860514/step, 14.1817 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44067000 1850.7515 10311.2496 6876.9043 74.9784 -67559.0667 -769.1451 0.0000 0.0000 22075.1989 -27139.1291 312.0040 -49214.3280 -26954.6166 311.7805 12.4356 16.0012 311809.9794 9.1446 9.1678 LDB: ============= START OF LOAD BALANCING ============== 13580.5 LDB: ============== END OF LOAD BALANCING =============== 13580.5 LDB: =============== DONE WITH MIGRATION ================ 13580.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13580.9 LDB: Largest compute 2865 load 0.042173 is 14.1% of average load 0.299666 LDB: Average compute 0.010225 is 3.4% of average load 0.299666 LDB: TIME 13580.9 LOAD: AVG 0.299666 MAX 0.328058 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13580.9 LOAD: AVG 0.299666 MAX 0.328058 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13580.9 LOAD: AVG 0.299666 MAX 0.316113 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13580.9 LDB: =============== DONE WITH MIGRATION ================ 13580.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44067500 436.861 209.506 307.69 209.506 62.532 118.65 307.69 118.65 85.0392 GPRESSURE: 44067500 465.343 348.414 357.853 108.044 124.012 2.66974 218.155 175.913 120.024 PRESSAVG: 44067500 -42.7521 70.3468 -12.1824 70.3468 14.8926 -7.66878 -12.1824 -7.66878 10.1776 GPRESSAVG: 44067500 -42.4475 71.8475 -12.4762 70.9126 16.2726 -7.0474 -9.89596 -6.91603 12.2978 TIMING: 44067500 CPU: 13582, 0.00860933/step Wall: 13582, 0.00860932/step, 14.1874 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44067500 1903.0395 10339.5808 6845.2838 80.7578 -67778.9440 -537.0024 0.0000 0.0000 21992.4931 -27154.7915 310.8350 -49147.2846 -26975.1659 311.4325 194.8106 236.4597 310968.8219 -5.8940 -4.6257 PRESSURE: 44068000 -138.147 162.388 39.3034 162.388 431.762 -148.59 39.3034 -148.59 575.648 GPRESSURE: 44068000 -162.485 252.451 224.226 280.237 592.897 -295.443 20.1292 -73.5887 509.995 PRESSAVG: 44068000 -39.3062 24.4487 12.0437 24.4487 -23.5032 -31.4207 12.0437 -31.4207 -8.66546 GPRESSAVG: 44068000 -39.7209 23.3238 13.7666 25.66 -23.6336 -30.6778 10.7768 -31.2854 -9.89785 TIMING: 44068000 CPU: 13586.3, 0.008569/step Wall: 13586.3, 0.008569/step, 14.1198 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44068000 1910.8763 10378.4977 6880.4118 85.6450 -67726.8136 -492.4791 0.0000 0.0000 21803.4742 -27160.3878 308.1635 -48963.8620 -26990.8713 310.2018 289.7542 313.4691 310753.4728 -23.8250 -24.4175 PRESSURE: 44068500 -219.456 -230.494 -66.9199 -230.494 210.033 -84.1943 -66.9199 -84.1943 258.35 GPRESSURE: 44068500 51.0842 -261.101 -133.369 35.1763 164.294 -23.5052 -151.705 -115.602 136.928 PRESSAVG: 44068500 -65.0825 62.1015 27.9283 62.1015 41.9972 -26.5076 27.9283 -26.5076 -5.40001 GPRESSAVG: 44068500 -64.8389 61.0969 28.5436 64.0535 40.2554 -27.5296 28.6077 -28.3009 -5.6511 TIMING: 44068500 CPU: 13590.5, 0.00850317/step Wall: 13590.5, 0.00850317/step, 14.0102 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44068500 1878.4001 10443.1662 6824.0783 81.8659 -67787.7506 -578.1639 0.0000 0.0000 21902.6737 -27235.7302 309.5656 -49138.4039 -27056.6974 310.3979 82.9756 117.4355 310327.2177 -9.4951 -10.0782 LDB: ============= START OF LOAD BALANCING ============== 13594.2 LDB: ============== END OF LOAD BALANCING =============== 13594.2 LDB: =============== DONE WITH MIGRATION ================ 13594.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13594.6 LDB: Largest compute 2961 load 0.044948 is 15.0% of average load 0.300368 LDB: Average compute 0.010262 is 3.4% of average load 0.300368 LDB: TIME 13594.6 LOAD: AVG 0.300368 MAX 0.330203 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13594.6 LOAD: AVG 0.300368 MAX 0.330203 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13594.6 LOAD: AVG 0.300368 MAX 0.316775 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13594.6 LDB: =============== DONE WITH MIGRATION ================ 13594.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44069000 424.474 51.9027 301.691 51.9027 17.0936 -525.559 301.691 -525.559 545.052 GPRESSURE: 44069000 536.196 86.5185 51.5387 23.7919 9.02395 -478.555 134.623 -401.519 509.467 PRESSAVG: 44069000 -3.59048 60.1059 -1.93843 60.1059 33.5304 -50.3883 -1.93843 -50.3883 9.234 GPRESSAVG: 44069000 -4.58793 62.0197 -2.21646 57.5308 31.8258 -51.0614 -3.01227 -50.3395 7.67151 TIMING: 44069000 CPU: 13594.8, 0.00854028/step Wall: 13594.8, 0.00854028/step, 14.0701 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44069000 1898.8871 10284.1221 6859.2235 83.7195 -67769.5361 -705.6796 0.0000 0.0000 22014.2770 -27334.9865 311.1429 -49349.2635 -27149.5975 310.8246 328.8733 351.5624 310250.9338 13.0580 11.6364 PRESSURE: 44069500 -333.094 -135.425 -73.071 -135.425 531.198 101.233 -73.071 101.233 630 GPRESSURE: 44069500 -205.316 -104.718 -18.7945 68.6968 608.323 270.166 -215.316 169.108 534.459 PRESSAVG: 44069500 38.3381 39.7161 58.6547 39.7161 -41.3171 -22.1531 58.6547 -22.1531 -3.19915 GPRESSAVG: 44069500 36.0939 41.707 57.7779 39.187 -42.7711 -24.3934 60.8062 -21.8506 -2.64033 TIMING: 44069500 CPU: 13599.1, 0.00850102/step Wall: 13599.1, 0.00850102/step, 14.0043 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44069500 1803.6086 10423.4540 6905.5236 68.4615 -68159.7142 -467.5017 0.0000 0.0000 22050.0958 -27376.0726 311.6492 -49426.1683 -27203.8146 309.8348 276.0346 312.4888 309621.9408 -2.0594 -3.1059 WRITING COORDINATES TO DCD FILE AT STEP 44070000 WRITING COORDINATES TO RESTART FILE AT STEP 44070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44070000 -209.196 17.0238 191.592 17.0238 -80.5502 51.7576 191.592 51.7576 446.05 GPRESSURE: 44070000 -31.1226 143.046 191.393 66.3394 -128.797 -18.9387 151.705 3.11388 315.795 PRESSAVG: 44070000 11.444 79.8063 48.7896 79.8063 41.3796 -13.2564 48.7896 -13.2564 19.3107 GPRESSAVG: 44070000 12.1249 81.0107 51.2906 80.8508 40.2397 -15.2785 47.1383 -13.4722 19.3774 TIMING: 44070000 CPU: 13603.3, 0.00855204/step Wall: 13603.3, 0.00855204/step, 14.0871 hours remaining, 3856.718750 MB of memory 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 1865.8796 10411.5947 6856.7171 91.7230 -67760.3847 -836.1094 0.0000 0.0000 21877.2840 -27493.2958 309.2067 -49370.5797 -27326.7001 309.6709 52.1014 51.9584 309063.8353 24.0448 23.9140 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44070000 LDB: ============= START OF LOAD BALANCING ============== 13607.9 LDB: ============== END OF LOAD BALANCING =============== 13607.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13607.9 LDB: ============= START OF LOAD BALANCING ============== 13608.2 LDB: Largest compute 2961 load 0.046998 is 15.6% of average load 0.302022 LDB: Average compute 0.010277 is 3.4% of average load 0.302022 LDB: TIME 13608.2 LOAD: AVG 0.302022 MAX 0.32498 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13608.2 LOAD: AVG 0.302022 MAX 0.32498 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13608.2 LOAD: AVG 0.302022 MAX 0.318047 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13608.2 LDB: =============== DONE WITH MIGRATION ================ 13608.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44070500 -700.689 96.0312 -128.14 96.0312 -366.737 348.688 -128.14 348.688 -873.115 GPRESSURE: 44070500 -503.948 0.847914 -125.947 100.615 -439.989 213.254 -201.03 249.507 -917.229 PRESSAVG: 44070500 51.2555 53.8145 18.2711 53.8145 7.53615 7.24928 18.2711 7.24928 -8.56754 GPRESSAVG: 44070500 51.9491 51.2641 17.6816 52.6484 9.26715 8.87856 21.0283 5.02117 -9.35032 TIMING: 44070500 CPU: 13607.6, 0.00858837/step Wall: 13607.6, 0.00858837/step, 14.1458 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44070500 1819.5125 10415.0559 6837.8028 81.1990 -67796.0275 -736.2224 0.0000 0.0000 21954.5070 -27424.1729 310.2981 -49378.6798 -27254.4953 309.2282 -646.8467 -620.3888 311813.8863 16.7414 17.2886 PRESSURE: 44071000 716.497 -43.0358 -181.074 -43.0358 -151.868 -402.615 -181.074 -402.615 361.393 GPRESSURE: 44071000 630.858 43.2839 -42.579 -66.0397 -63.9675 -253.405 -192.849 -650.35 411.028 PRESSAVG: 44071000 -7.61685 7.08527 9.79233 7.08527 6.93686 -23.6425 9.79233 -23.6425 -20.303 GPRESSAVG: 44071000 -6.80472 6.56234 10.5196 6.56618 5.05603 -25.2172 7.11852 -23.8555 -18.5097 TIMING: 44071000 CPU: 13611.9, 0.00855146/step Wall: 13611.9, 0.00855146/step, 14.0838 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44071000 1887.4287 10333.3681 6951.8517 79.7041 -67640.7466 -785.1686 0.0000 0.0000 22076.4754 -27097.0873 312.0220 -49173.5626 -26920.5568 310.4559 308.6745 325.9726 309570.8029 -6.9943 -6.7528 PRESSURE: 44071500 346.784 -2.32518 -72.4801 -2.32518 378.727 101.286 -72.4801 101.286 540.14 GPRESSURE: 44071500 418.242 103.104 -134.671 -4.38837 428.37 44.1824 -47.6732 77.0427 444.168 PRESSAVG: 44071500 4.77408 55.2358 29.6824 55.2358 38.7956 4.17962 29.6824 4.17962 17.155 GPRESSAVG: 44071500 5.45027 58.2873 28.1732 55.9124 39.1847 4.07862 30.9142 3.77414 16.7565 TIMING: 44071500 CPU: 13616.2, 0.00849284/step Wall: 13616.2, 0.00849284/step, 13.9861 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44071500 1860.5316 10348.4281 6874.1043 73.9309 -67768.7261 -431.6180 0.0000 0.0000 22153.1000 -26890.2493 313.1050 -49043.3493 -26709.0025 311.3579 421.8836 430.2601 309656.3701 20.2416 20.4638 LDB: ============= START OF LOAD BALANCING ============== 13621.5 LDB: ============== END OF LOAD BALANCING =============== 13621.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13621.5 LDB: ============= START OF LOAD BALANCING ============== 13621.9 LDB: Largest compute 2961 load 0.041978 is 14.0% of average load 0.300217 LDB: Average compute 0.010240 is 3.4% of average load 0.300217 LDB: TIME 13621.9 LOAD: AVG 0.300217 MAX 0.322225 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13621.9 LOAD: AVG 0.300217 MAX 0.322225 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13621.9 LOAD: AVG 0.300217 MAX 0.3167 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13621.9 LDB: =============== DONE WITH MIGRATION ================ 13621.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44072000 147.95 79.6142 331.543 79.6142 19.5212 -118.302 331.543 -118.302 -686.188 GPRESSURE: 44072000 114.065 107.333 194.104 -105.714 -83.0639 83.3114 234.979 -64.0156 -560.147 PRESSAVG: 44072000 -12.6731 74.9919 -6.79417 74.9919 40.1891 -16.8476 -6.79417 -16.8476 -13.1313 GPRESSAVG: 44072000 -13.6247 73.6036 -6.82123 73.9754 39.1086 -17.332 -5.85408 -16.6683 -12.9862 TIMING: 44072000 CPU: 13620.4, 0.00853221/step Wall: 13620.4, 0.00853221/step, 14.0497 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44072000 1891.8055 10377.9814 6965.0517 77.6062 -67551.2284 -880.1988 0.0000 0.0000 22261.0182 -26857.9642 314.6303 -49118.9824 -26694.5626 312.7446 -172.9059 -176.3820 309827.4968 4.7949 4.1659 PRESSURE: 44072500 23.8449 -231.761 -58.4037 -231.761 339.847 -49.0311 -58.4037 -49.0311 -811.847 GPRESSURE: 44072500 170.236 -114.858 -39.4115 -233.967 298.883 7.60443 -252.629 182.681 -836.389 PRESSAVG: 44072500 -17.5199 77.4012 11.668 77.4012 27.2269 25.3167 11.668 25.3167 -13.5764 GPRESSAVG: 44072500 -16.6422 78.4432 11.1122 76.8453 26.9701 24.0294 13.5435 26.2759 -15.3589 TIMING: 44072500 CPU: 13624.7, 0.008606/step Wall: 13624.7, 0.008606/step, 14.17 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44072500 1867.5767 10357.6382 6905.1713 72.2941 -67561.0597 -509.5780 0.0000 0.0000 22145.3021 -26722.6552 312.9948 -48867.9573 -26541.2216 311.6703 -149.3848 -122.4235 311291.2095 -1.2898 -1.6770 PRESSURE: 44073000 600.211 -244.273 37.8084 -244.273 691.572 215.731 37.8084 215.731 997.67 GPRESSURE: 44073000 702.498 -246.24 78.7838 -282.857 753.964 250.929 186.28 81.9939 873.947 PRESSAVG: 44073000 -31.0706 9.68355 -28.2217 9.68355 40.1986 14.9018 -28.2217 14.9018 1.80552 GPRESSAVG: 44073000 -32.4971 7.64891 -28.6024 10.4051 40.1968 15.6599 -28.2335 15.6968 1.66663 TIMING: 44073000 CPU: 13629, 0.00850777/step Wall: 13629, 0.00850777/step, 14.0071 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44073000 1928.7714 10328.4042 6836.8194 84.3179 -67805.1538 -422.5780 0.0000 0.0000 22264.2120 -26785.2069 314.6754 -49049.4189 -26605.2233 312.8260 763.1513 776.8028 309299.9958 3.6445 3.1221 PRESSURE: 44073500 -173.763 -23.6747 -22.912 -23.6747 154.484 519.464 -22.912 519.464 202.942 GPRESSURE: 44073500 -93.234 -52.9223 1.98416 50.6318 68.9492 376.92 23.674 486.769 253.284 PRESSAVG: 44073500 26.7369 64.3607 17.6533 64.3607 56.8582 32.7735 17.6533 32.7735 40.4675 GPRESSAVG: 44073500 26.9671 64.7263 18.8504 65.269 56.0789 31.8026 19.2318 32.7897 40.6662 TIMING: 44073500 CPU: 13633.2, 0.00849345/step Wall: 13633.2, 0.00849345/step, 13.9823 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44073500 1924.3502 10364.6937 6952.3247 84.1527 -67447.5865 -684.3493 0.0000 0.0000 21973.3627 -26833.0518 310.5647 -48806.4145 -26649.1661 313.4605 61.2207 76.3330 311498.0025 41.3542 41.2374 LDB: ============= START OF LOAD BALANCING ============== 13635.2 LDB: ============== END OF LOAD BALANCING =============== 13635.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13635.2 LDB: ============= START OF LOAD BALANCING ============== 13635.5 LDB: Largest compute 2865 load 0.045336 is 15.1% of average load 0.299255 LDB: Average compute 0.010222 is 3.4% of average load 0.299255 LDB: TIME 13635.5 LOAD: AVG 0.299255 MAX 0.327025 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13635.6 LOAD: AVG 0.299255 MAX 0.327025 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13635.6 LOAD: AVG 0.299255 MAX 0.315672 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13635.6 LDB: =============== DONE WITH MIGRATION ================ 13635.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44074000 1261.23 -44.8924 -149.706 -44.8924 527.367 240.622 -149.706 240.622 -181.464 GPRESSURE: 44074000 1186.23 189.616 -144.165 68.3823 583.256 345.261 -117.983 183.769 -128.913 PRESSAVG: 44074000 -47.6222 16.1091 55.7569 16.1091 -18.7684 -8.4225 55.7569 -8.4225 -2.5997 GPRESSAVG: 44074000 -50.7372 15.7542 56.4428 18.7997 -18.199 -9.72039 53.5572 -8.07421 -4.60296 TIMING: 44074000 CPU: 13637.5, 0.00845692/step Wall: 13637.5, 0.00845692/step, 13.921 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44074000 1867.3949 10469.8038 6901.0482 80.0901 -67777.8202 -537.5429 0.0000 0.0000 21893.4097 -27103.6165 309.4346 -48997.0262 -26939.5574 311.3824 535.7125 546.8560 311670.9392 -22.9968 -24.5131 PRESSURE: 44074500 -402.479 344.51 -136.559 344.51 -331.306 -113.474 -136.559 -113.474 -69.2705 GPRESSURE: 44074500 -309.956 158.194 -22.7582 375.821 -166.827 -29.889 -48.4372 -192.449 -250.527 PRESSAVG: 44074500 -51.5432 24.4294 -24.5832 24.4294 38.376 -3.36151 -24.5832 -3.36151 23.6239 GPRESSAVG: 44074500 -52.1943 22.3519 -23.519 24.0559 37.1356 -2.91098 -24.0571 -3.08366 24.5869 TIMING: 44074500 CPU: 13641.7, 0.00841532/step Wall: 13641.7, 0.00841532/step, 13.8514 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44074500 1857.4023 10207.4233 6894.4274 80.9453 -67964.7109 -570.5262 0.0000 0.0000 22018.4796 -27476.5593 311.2023 -49495.0389 -27309.3715 309.9306 -267.6853 -242.4365 311137.1635 3.4856 3.1761 WRITING COORDINATES TO DCD FILE AT STEP 44075000 WRITING COORDINATES TO RESTART FILE AT STEP 44075000 FINISHED WRITING RESTART COORDINATES PRESSURE: 44075000 -51.457 102.33 -8.05816 102.33 366.135 -39.8212 -8.05816 -39.8212 30.7811 GPRESSURE: 44075000 122.353 120.122 -108.52 261.399 330.968 -134.148 45.3032 -19.8966 -94.7466 PRESSAVG: 44075000 -9.91261 3.39972 -25.5511 3.39972 29.2856 -3.20093 -25.5511 -3.20093 -43.4051 GPRESSAVG: 44075000 -8.83736 5.87471 -26.7738 2.65414 27.9282 -1.8061 -25.96 -4.05607 -44.0902 TIMING: 44075000 CPU: 13645.9, 0.00847548/step Wall: 13645.9, 0.00847548/step, 13.9492 hours remaining, 3856.718750 MB of memory 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 1835.8667 10418.8709 6834.3458 79.7794 -67738.9070 -565.0164 0.0000 0.0000 22020.5620 -27114.4987 311.2318 -49135.0607 -26946.1808 310.0139 115.1531 119.5248 310875.3465 -8.0107 -8.3331 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44075000 WRITING VELOCITIES TO RESTART FILE AT STEP 44075000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13648.7 LDB: ============== END OF LOAD BALANCING =============== 13648.7 LDB: =============== DONE WITH MIGRATION ================ 13648.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13649.1 LDB: Largest compute 3258 load 0.043134 is 14.4% of average load 0.299082 LDB: Average compute 0.010231 is 3.4% of average load 0.299082 LDB: TIME 13649.1 LOAD: AVG 0.299082 MAX 0.333148 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13649.1 LOAD: AVG 0.299082 MAX 0.333148 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13649.1 LOAD: AVG 0.299082 MAX 0.315181 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13649.1 LDB: =============== DONE WITH MIGRATION ================ 13649.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44075500 -256.571 216.618 -204.278 216.618 -564.673 98.6405 -204.278 98.6405 344.176 GPRESSURE: 44075500 -122.117 125.214 -103.361 110.061 -599.238 -127.464 -28.6235 261.596 248.65 PRESSAVG: 44075500 -29.3175 10.517 28.1403 10.517 29.9674 -15.9832 28.1403 -15.9832 -0.0278651 GPRESSAVG: 44075500 -29.3598 7.78101 27.9368 8.49051 31.3595 -18.4904 29.7867 -14.0999 -1.93295 TIMING: 44075500 CPU: 13650.1, 0.00844637/step Wall: 13650.1, 0.00844637/step, 13.9001 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44075500 1876.3396 10399.6842 6830.3457 83.6470 -67428.8582 -792.5982 0.0000 0.0000 22042.0682 -26989.3716 311.5357 -49031.4398 -26818.7141 310.2957 -159.0223 -157.5684 311154.9151 0.2073 0.0222 PRESSURE: 44076000 -23.6596 199.106 -43.6955 199.106 306.917 -353.4 -43.6955 -353.4 580.467 GPRESSURE: 44076000 75.5095 112.492 30.8517 286.79 404.217 -359.866 -156.242 -261.83 558.022 PRESSAVG: 44076000 0.982162 -32.9642 -0.0566345 -32.9642 -4.82618 4.52564 -0.0566344 4.52564 -32.2902 GPRESSAVG: 44076000 -0.126622 -32.2308 1.17062 -32.4205 -5.17974 6.90593 0.713599 5.45167 -32.3004 TIMING: 44076000 CPU: 13654.4, 0.00847095/step Wall: 13654.4, 0.00847095/step, 13.9394 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44076000 1787.2377 10278.3286 6869.6683 77.4218 -67754.1032 -558.1548 0.0000 0.0000 21966.9743 -27332.6274 310.4744 -49299.6017 -27150.3309 311.0842 287.9081 345.9159 309345.2098 -12.0447 -12.5356 PRESSURE: 44076500 -49.8963 105.34 -210.17 105.34 15.0492 301.253 -210.17 301.253 -92.3818 GPRESSURE: 44076500 -57.8155 228.162 -267.915 127.36 98.7074 167.224 -235.014 207.139 -113.797 PRESSAVG: 44076500 -13.5556 25.1269 12.9231 25.1269 41.8636 -14.3066 12.9231 -14.3066 -21.8665 GPRESSAVG: 44076500 -13.7347 25.5842 12.5516 24.3185 42.5971 -14.8727 12.9549 -13.6366 -21.5597 TIMING: 44076500 CPU: 13658.6, 0.00842994/step Wall: 13658.6, 0.00842994/step, 13.8708 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44076500 1819.5252 10314.8063 6912.7299 86.4357 -67723.4950 -811.4267 0.0000 0.0000 21882.3897 -27519.0350 309.2789 -49401.4247 -27340.0764 308.7877 -42.4096 -24.3017 310731.7181 2.1472 2.4342 LDB: ============= START OF LOAD BALANCING ============== 13662.3 LDB: ============== END OF LOAD BALANCING =============== 13662.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13662.3 LDB: ============= START OF LOAD BALANCING ============== 13662.6 LDB: Largest compute 2865 load 0.040689 is 13.5% of average load 0.300341 LDB: Average compute 0.010209 is 3.4% of average load 0.300341 LDB: TIME 13662.6 LOAD: AVG 0.300341 MAX 0.329464 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13662.6 LOAD: AVG 0.300341 MAX 0.329464 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13662.6 LOAD: AVG 0.300341 MAX 0.316453 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13662.6 LDB: =============== DONE WITH MIGRATION ================ 13662.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44077000 62.6135 238.536 -436.26 238.536 -276.327 220.998 -436.26 220.998 206.914 GPRESSURE: 44077000 234.349 221.2 -265.203 317.069 -311.517 210.316 -350.926 220.758 137.967 PRESSAVG: 44077000 -4.4554 -6.60394 46.2118 -6.60394 13.0269 17.5565 46.2118 17.5565 -12.5757 GPRESSAVG: 44077000 -1.83401 -6.3018 46.8302 -6.51065 11.4563 18.5666 45.2966 17.8444 -12.0174 TIMING: 44077000 CPU: 13662.8, 0.00853531/step Wall: 13662.8, 0.00853531/step, 14.043 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44077000 1825.2813 10322.0164 6884.5407 80.6182 -67628.7762 -714.1579 0.0000 0.0000 21866.1194 -27364.3581 309.0489 -49230.4774 -27190.9088 309.1845 -2.2664 20.2663 311433.3760 -1.3347 -0.7983 PRESSURE: 44077500 295.352 56.8758 -35.7244 56.8758 987.569 37.1828 -35.7244 37.1828 503.265 GPRESSURE: 44077500 299.566 206.103 -3.17891 -158.811 978.729 82.0306 12.3597 83.2593 564.74 PRESSAVG: 44077500 14.0164 23.8884 -29.4395 23.8884 101.635 -82.812 -29.4395 -82.812 -9.72124 GPRESSAVG: 44077500 14.7626 23.995 -30.5645 24.8951 101.996 -82.4725 -28.6206 -82.91 -8.22738 TIMING: 44077500 CPU: 13667, 0.00841783/step Wall: 13667, 0.00841783/step, 13.8485 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44077500 1843.1622 10335.9807 6923.2239 79.8142 -67580.4428 -757.9843 0.0000 0.0000 21801.4646 -27354.7816 308.1351 -49156.2462 -27178.7044 309.5653 595.3951 614.3448 309934.9650 35.3101 36.1772 PRESSURE: 44078000 152.464 -139.09 -191.327 -139.09 -51.0222 135.733 -191.327 135.733 -582.483 GPRESSURE: 44078000 103.248 -215.43 -5.52956 52.9099 -8.55799 28.2817 -187.067 220.642 -510.773 PRESSAVG: 44078000 40.2857 14.2534 36.3391 14.2534 27.3198 9.47425 36.3391 9.47425 15.6172 GPRESSAVG: 44078000 39.8064 13.4703 36.2874 14.8169 27.0441 9.42385 38.2857 12.6438 15.2891 TIMING: 44078000 CPU: 13671.3, 0.00843555/step Wall: 13671.3, 0.00843555/step, 13.8765 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44078000 1885.4803 10289.7081 6837.7953 89.3032 -67750.7901 -582.9968 0.0000 0.0000 21909.3443 -27322.1558 309.6598 -49231.5000 -27152.2312 309.0837 -160.3471 -138.6943 310222.2460 27.7409 27.3799 LDB: ============= START OF LOAD BALANCING ============== 13675.8 LDB: ============== END OF LOAD BALANCING =============== 13675.8 LDB: =============== DONE WITH MIGRATION ================ 13675.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13676.1 LDB: Largest compute 103 load 0.043638 is 14.6% of average load 0.299750 LDB: Average compute 0.010228 is 3.4% of average load 0.299750 LDB: TIME 13676.1 LOAD: AVG 0.29975 MAX 0.326405 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13676.1 LOAD: AVG 0.29975 MAX 0.326405 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13676.1 LOAD: AVG 0.29975 MAX 0.316218 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13676.1 LDB: =============== DONE WITH MIGRATION ================ 13676.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44078500 -379.477 214.1 -58.6894 214.1 -255.034 56.2282 -58.6894 56.2282 -151.168 GPRESSURE: 44078500 -379.841 281.627 -235.192 162.592 -191.228 18.6076 68.8214 249.518 -143.052 PRESSAVG: 44078500 8.67457 -60.9821 74.1436 -60.9821 -10.4136 8.3369 74.1436 8.3369 19.8755 GPRESSAVG: 44078500 7.10048 -60.7614 73.3069 -61.9933 -11.0292 8.28728 73.7417 8.22241 19.5743 TIMING: 44078500 CPU: 13675.5, 0.00844386/step Wall: 13675.5, 0.00844386/step, 13.889 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44078500 1899.9956 10448.3347 6845.6934 87.2427 -67599.0137 -933.7592 0.0000 0.0000 21830.5376 -27420.9688 308.5460 -49251.5065 -27252.0367 310.5176 -261.8928 -238.0405 310540.5872 6.0455 5.2152 PRESSURE: 44079000 -616.051 -207.023 -233.457 -207.023 -212.864 29.6649 -233.457 29.6649 -95.8438 GPRESSURE: 44079000 -499.492 -243.645 -94.9015 -313.78 -131.611 86.6712 -250.491 289.182 -186.819 PRESSAVG: 44079000 1.28233 17.1696 83.308 17.1696 -6.25612 50.8878 83.308 50.8878 28.168 GPRESSAVG: 44079000 0.871347 18.2953 81.7883 17.603 -6.81563 50.6659 83.6476 49.4971 27.1173 TIMING: 44079000 CPU: 13679.7, 0.00844984/step Wall: 13679.7, 0.00844984/step, 13.8976 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44079000 1898.1547 10268.3528 6863.6323 94.5823 -67500.1025 -973.7060 0.0000 0.0000 21973.8798 -27375.2066 310.5720 -49349.0865 -27201.5719 309.4603 -308.2528 -272.6408 310754.8531 7.7314 7.0577 PRESSURE: 44079500 -775.672 -173.58 236.759 -173.58 -227.37 131.28 236.759 131.28 -1029.41 GPRESSURE: 44079500 -723.491 91.3398 208.129 -197.668 -235.334 302.384 74.6155 102.088 -1011.14 PRESSAVG: 44079500 -41.4572 -6.22738 -52.4946 -6.22738 62.7416 -29.6965 -52.4946 -29.6965 24.7956 GPRESSAVG: 44079500 -43.9486 -7.88903 -52.8319 -5.20205 63.2515 -28.5739 -53.2226 -30.2432 25.3667 TIMING: 44079500 CPU: 13683.9, 0.00845351/step Wall: 13683.9, 0.00845351/step, 13.9025 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44079500 1858.2336 10454.1146 6829.7386 81.1261 -67518.6589 -859.5074 0.0000 0.0000 21687.3427 -27467.6107 306.5221 -49154.9535 -27292.4243 309.9272 -677.4837 -656.6551 309444.6447 15.3600 14.8899 LDB: ============= START OF LOAD BALANCING ============== 13689.3 LDB: ============== END OF LOAD BALANCING =============== 13689.3 LDB: =============== DONE WITH MIGRATION ================ 13689.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13689.7 LDB: Largest compute 128 load 0.041841 is 13.8% of average load 0.302698 LDB: Average compute 0.010276 is 3.4% of average load 0.302698 LDB: TIME 13689.7 LOAD: AVG 0.302698 MAX 0.32539 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13689.7 LOAD: AVG 0.302698 MAX 0.32539 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13689.7 LOAD: AVG 0.302698 MAX 0.318985 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13689.7 LDB: =============== DONE WITH MIGRATION ================ 13689.7 Info: useSync: 1 useProxySync: 0 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 292.631 -77.2276 245.905 -77.2276 90.7614 141.311 245.905 141.311 -232.709 GPRESSURE: 44080000 326.93 -82.7157 254.058 -94.1714 59.2978 160.495 200.963 240.829 -185.147 PRESSAVG: 44080000 -3.12651 -63.8814 -14.5456 -63.8814 -15.5314 -16.2307 -14.5456 -16.2307 2.15737 GPRESSAVG: 44080000 -2.51856 -62.4919 -15.3484 -63.5933 -15.0097 -15.2213 -13.3026 -17.2386 -0.527041 TIMING: 44080000 CPU: 13688.2, 0.00857482/step Wall: 13688.2, 0.00857482/step, 14.1008 hours remaining, 3856.718750 MB of memory 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 1861.7196 10344.4554 6937.0997 79.9138 -67847.6917 -631.6563 0.0000 0.0000 21708.4693 -27547.6903 306.8207 -49256.1596 -27384.5278 309.1317 50.2278 67.0270 309801.0533 -5.5002 -6.0184 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44080000 PRESSURE: 44080500 -88.9958 59.6899 -47.2312 59.6899 630.867 255.496 -47.2312 255.496 488.631 GPRESSURE: 44080500 239.88 243.362 -20.8462 -55.1821 443.271 171.402 -120.985 219.12 398.478 PRESSAVG: 44080500 34.376 20.7347 4.82034 20.7347 -27.4407 -38.5952 4.82034 -38.5952 9.54594 GPRESSAVG: 44080500 36.862 20.6962 4.15983 20.0722 -30.3112 -40.2912 7.36437 -38.9422 11.4925 TIMING: 44080500 CPU: 13692.5, 0.00849915/step Wall: 13692.5, 0.00849915/step, 13.9752 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44080500 1819.9694 10350.4882 6831.6022 77.3275 -67965.7522 -615.9308 0.0000 0.0000 22055.4591 -27446.8366 311.7250 -49502.2957 -27264.0846 309.5445 343.5009 360.5431 310154.3618 5.4937 6.0144 PRESSURE: 44081000 46.7598 -107.375 799.578 -107.375 -71.054 137.133 799.578 137.133 -41.3172 GPRESSURE: 44081000 30.2031 -164.505 619.001 -94.7303 -133.764 -11.4631 434.31 216.385 41.1689 PRESSAVG: 44081000 -14.4966 28.0553 30.056 28.0553 -1.67701 -5.93877 30.056 -5.93877 -24.1347 GPRESSAVG: 44081000 -15.9531 27.0259 30.4947 28.6447 -1.2255 -5.39972 28.1188 -7.74436 -22.4577 TIMING: 44081000 CPU: 13696.7, 0.0085377/step Wall: 13696.7, 0.0085377/step, 14.0374 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44081000 1873.1327 10411.9685 6865.9120 82.4780 -67594.6120 -770.3452 0.0000 0.0000 21817.2111 -27314.2548 308.3577 -49131.4660 -27141.0355 310.4583 -21.8705 -20.7972 310238.0401 -13.4361 -13.2121 PRESSURE: 44081500 40.4926 -270.019 -412.463 -270.019 395.099 -92.6696 -412.463 -92.6696 -503.079 GPRESSURE: 44081500 -1.03875 -451.309 -383.687 -359.266 432.362 110.574 -240.301 -192.601 -373.89 PRESSAVG: 44081500 -4.69843 -68.4888 55.2762 -68.4888 3.87109 4.07577 55.2762 4.07577 15.0072 GPRESSAVG: 44081500 -3.92523 -68.2901 55.9822 -68.6899 2.48205 3.90404 55.1953 6.10021 15.705 TIMING: 44081500 CPU: 13701, 0.00850782/step Wall: 13701, 0.00850782/step, 13.9871 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44081500 1833.3548 10316.1999 6864.7014 86.5318 -67824.2223 -731.2854 0.0000 0.0000 22265.9383 -27188.7816 314.6998 -49454.7199 -27003.4525 310.5417 -22.4956 19.1443 310776.7544 4.7266 4.7539 LDB: ============= START OF LOAD BALANCING ============== 13703 LDB: ============== END OF LOAD BALANCING =============== 13703 LDB: =============== DONE WITH MIGRATION ================ 13703 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13703.3 LDB: Largest compute 2942 load 0.044991 is 15.0% of average load 0.299611 LDB: Average compute 0.010218 is 3.4% of average load 0.299611 LDB: TIME 13703.3 LOAD: AVG 0.299611 MAX 0.322236 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13703.3 LOAD: AVG 0.299611 MAX 0.322236 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13703.3 LOAD: AVG 0.299611 MAX 0.315744 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13703.3 LDB: =============== DONE WITH MIGRATION ================ 13703.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44082000 166.4 -419.792 -354.602 -419.792 237.152 -110.975 -354.602 -110.975 619.191 GPRESSURE: 44082000 49.4789 -404.329 -226.92 -336.788 405.208 -271.573 -161.913 -270.074 621.53 PRESSAVG: 44082000 53.0301 -27.8896 4.18103 -27.8896 -15.8824 3.71678 4.18103 3.71678 -1.80099 GPRESSAVG: 44082000 51.2501 -28.0238 5.63525 -27.007 -14.3882 4.59808 4.92357 0.670791 -2.7694 TIMING: 44082000 CPU: 13705.2, 0.00847582/step Wall: 13705.2, 0.00847582/step, 13.9333 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44082000 1879.1127 10405.3805 6953.7186 84.6528 -67703.3113 -576.5843 0.0000 0.0000 21942.7594 -27014.2717 310.1321 -48957.0311 -26855.4589 310.4439 340.9143 358.7392 310839.5984 11.7822 11.3641 PRESSURE: 44082500 511.074 237.6 135.158 237.6 -146.147 -335.519 135.158 -335.519 521.17 GPRESSURE: 44082500 614.187 87.322 236.465 282.719 -173.802 -467.52 16.9114 -392.043 518.869 PRESSAVG: 44082500 2.72546 4.77274 -35.6901 4.77274 -18.2745 34.8827 -35.6901 34.8827 -16.1141 GPRESSAVG: 44082500 1.88769 5.27248 -35.1001 2.54513 -17.844 33.5866 -38.0227 36.1643 -16.0557 TIMING: 44082500 CPU: 13709.5, 0.0084756/step Wall: 13709.5, 0.0084756/step, 13.9318 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44082500 1898.3663 10353.4875 6904.9628 85.9511 -67575.0822 -627.7137 0.0000 0.0000 22110.7353 -26849.2928 312.5062 -48960.0281 -26681.9407 312.5534 295.3656 319.7514 310984.9672 -10.5544 -10.6707 PRESSURE: 44083000 -682.724 -95.9309 107.836 -95.9309 253.413 25.7633 107.836 25.7633 39.0013 GPRESSURE: 44083000 -578.551 -95.4155 96.8842 -137.239 184.882 -154.58 83.8288 127.352 -0.310513 PRESSAVG: 44083000 28.6909 -75.1204 -28.2012 -75.1204 -32.0558 54.9208 -28.2012 54.9208 -4.85458 GPRESSAVG: 44083000 26.9893 -73.502 -26.9331 -72.9584 -32.12 53.4357 -28.4696 52.4954 -5.82185 TIMING: 44083000 CPU: 13713.7, 0.00849759/step Wall: 13713.7, 0.00849759/step, 13.9667 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44083000 1859.9635 10476.8728 6872.3573 85.5969 -67767.6401 -739.0689 0.0000 0.0000 21936.7772 -27275.1413 310.0476 -49211.9185 -27107.8295 311.5214 -130.1032 -131.3264 309787.6152 -2.7398 -3.6508 LDB: ============= START OF LOAD BALANCING ============== 13716.5 LDB: ============== END OF LOAD BALANCING =============== 13716.5 LDB: =============== DONE WITH MIGRATION ================ 13716.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13716.9 LDB: Largest compute 130 load 0.043229 is 14.4% of average load 0.299970 LDB: Average compute 0.010263 is 3.4% of average load 0.299970 LDB: TIME 13716.9 LOAD: AVG 0.29997 MAX 0.324265 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13716.9 LOAD: AVG 0.29997 MAX 0.324265 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13716.9 LOAD: AVG 0.29997 MAX 0.316364 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13716.9 LDB: =============== DONE WITH MIGRATION ================ 13716.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44083500 -12.8866 -89.8977 -57.5622 -89.8977 -533.957 95.5014 -57.5622 95.5014 -204.176 GPRESSURE: 44083500 -48.7082 -142.141 -161.799 83.6518 -467.37 -74.6264 -270.591 98.3105 -139.707 PRESSAVG: 44083500 8.8659 -73.2463 -70.8121 -73.2463 18.9575 66.9931 -70.8121 66.9931 -30.8119 GPRESSAVG: 44083500 8.09943 -74.128 -71.5395 -72.5132 17.8295 69.2244 -70.3655 65.9832 -29.3376 TIMING: 44083500 CPU: 13718, 0.00846088/step Wall: 13718, 0.00846088/step, 13.9052 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44083500 1822.4963 10397.3431 6869.9950 82.0553 -67581.5621 -869.3464 0.0000 0.0000 22099.8218 -27179.1969 312.3520 -49279.0187 -26996.8225 311.2277 -250.3399 -218.5951 310588.7535 -0.9962 -1.1362 PRESSURE: 44084000 21.2929 122.682 45.1398 122.682 283.26 -231.893 45.1398 -231.893 105.391 GPRESSURE: 44084000 -15.6416 187.631 63.182 89.5405 349.113 -192.128 29.848 -315.609 172.922 PRESSAVG: 44084000 20.8043 -44.9693 12.0532 -44.9693 -6.16209 14.4639 12.0532 14.4639 8.27641 GPRESSAVG: 44084000 21.8459 -42.7888 12.2831 -45.5599 -5.50912 14.6133 12.1342 12.0994 8.78101 TIMING: 44084000 CPU: 13722.2, 0.00844638/step Wall: 13722.2, 0.00844638/step, 13.8802 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44084000 1857.5635 10531.6782 6872.3218 75.9588 -67613.2284 -745.0270 0.0000 0.0000 21950.5341 -27070.1989 310.2420 -49020.7330 -26894.3201 312.4889 136.6481 168.7977 311199.0486 7.6395 8.3726 PRESSURE: 44084500 -104.129 257.849 -166.105 257.849 -110.743 -272.299 -166.105 -272.299 -431.65 GPRESSURE: 44084500 2.3108 204.744 -29.2173 265.454 -99.3602 -288.833 -71.1579 -391.381 -475.189 PRESSAVG: 44084500 3.76332 -60.1444 -27.6419 -60.1444 -34.1585 -65.309 -27.6419 -65.309 -15.9877 GPRESSAVG: 44084500 4.35529 -59.5272 -27.1524 -59.9239 -34.7215 -63.0887 -26.6283 -65.3449 -16.6413 TIMING: 44084500 CPU: 13726.4, 0.00849136/step Wall: 13726.4, 0.00849135/step, 13.9529 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44084500 1913.2931 10439.9283 6786.2461 82.5402 -67919.7280 -511.1071 0.0000 0.0000 22132.1197 -27076.7079 312.8085 -49208.8276 -26902.7835 311.9219 -215.5076 -190.7461 310761.5093 -15.4610 -15.6692 LDB: ============= START OF LOAD BALANCING ============== 13730.1 LDB: ============== END OF LOAD BALANCING =============== 13730.1 LDB: =============== DONE WITH MIGRATION ================ 13730.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13730.4 LDB: Largest compute 3258 load 0.041045 is 13.7% of average load 0.299952 LDB: Average compute 0.010240 is 3.4% of average load 0.299952 LDB: TIME 13730.4 LOAD: AVG 0.299952 MAX 0.324424 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13730.4 LOAD: AVG 0.299952 MAX 0.324424 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13730.4 LOAD: AVG 0.299952 MAX 0.316078 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13730.5 LDB: =============== DONE WITH MIGRATION ================ 13730.5 Info: useSync: 1 useProxySync: 0 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 70.1405 -281.323 -195.83 -281.323 -136.598 148.264 -195.83 148.264 -316.099 GPRESSURE: 44085000 52.5315 -179.288 -181.043 -184.41 -132.7 275.623 -59.6243 -203.483 -248.882 PRESSAVG: 44085000 11.0178 -28.4844 -56.6098 -28.4844 -11.946 -18.5484 -56.6098 -18.5484 14.33 GPRESSAVG: 44085000 11.3272 -28.8808 -57.068 -29.5098 -9.71236 -19.3908 -57.3512 -17.8818 15.9791 TIMING: 44085000 CPU: 13730.7, 0.00853612/step Wall: 13730.7, 0.00853613/step, 14.0253 hours remaining, 3856.718750 MB of memory 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 1856.0545 10460.3648 6872.9561 76.7463 -67874.7742 -535.3370 0.0000 0.0000 21949.6006 -27194.3888 310.2288 -49143.9894 -27016.0443 311.6608 -127.5189 -109.6835 310278.4998 4.4673 5.8647 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44085000 PRESSURE: 44085500 305.812 -205.192 69.0646 -205.192 548.672 -201.058 69.0646 -201.058 114.892 GPRESSURE: 44085500 369.306 -319.248 46.4257 -82.5312 573.151 19.5244 122.894 -146.751 102.024 PRESSAVG: 44085500 -15.1019 -78.894 57.0897 -78.894 50.3582 22.7483 57.0897 22.7483 27.2126 GPRESSAVG: 44085500 -11.3999 -81.5804 56.5619 -76.8817 51.4015 23.6208 55.8703 23.2023 26.1663 TIMING: 44085500 CPU: 13734.9, 0.00847779/step Wall: 13734.9, 0.00847779/step, 13.9283 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44085500 1888.3570 10214.7350 6842.6495 77.8720 -67989.8610 -537.3970 0.0000 0.0000 21870.5367 -27633.1079 309.1113 -49503.6446 -27466.9193 309.7423 323.1257 348.1606 308957.2485 20.8230 22.0560 PRESSURE: 44086000 541.052 -471.86 -94.5796 -471.86 -63.5155 576.145 -94.5796 576.145 -63.5061 GPRESSURE: 44086000 531.589 -407.792 -0.34184 -422.03 71.9572 539.766 -138.851 501.444 -43.6778 PRESSAVG: 44086000 6.82389 -116.957 11.4021 -116.957 -19.6175 53.9381 11.4021 53.9381 25.2359 GPRESSAVG: 44086000 6.31063 -115.702 9.842 -117.432 -18.5919 52.3086 9.33693 53.0198 24.4209 TIMING: 44086000 CPU: 13739.2, 0.00845773/step Wall: 13739.2, 0.00845773/step, 13.8942 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44086000 1823.2909 10274.6985 6899.2125 80.7616 -67587.5595 -674.2004 0.0000 0.0000 21691.4866 -27492.3098 306.5807 -49183.7964 -27317.4127 308.8836 138.0100 186.6228 310967.2612 4.1474 4.0466 LDB: ============= START OF LOAD BALANCING ============== 13743.7 LDB: ============== END OF LOAD BALANCING =============== 13743.7 LDB: =============== DONE WITH MIGRATION ================ 13743.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13744 LDB: Largest compute 3258 load 0.044365 is 14.7% of average load 0.302201 LDB: Average compute 0.010241 is 3.4% of average load 0.302201 LDB: TIME 13744 LOAD: AVG 0.302201 MAX 0.329843 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13744 LOAD: AVG 0.302201 MAX 0.329843 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13744 LOAD: AVG 0.302201 MAX 0.318803 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13744 LDB: =============== DONE WITH MIGRATION ================ 13744 Info: useSync: 1 useProxySync: 0 PRESSURE: 44086500 -113.732 363.896 283.414 363.896 -975.88 9.91217 283.414 9.91217 134.569 GPRESSURE: 44086500 27.6815 289.872 315.469 291.555 -901.265 13.736 398.478 240.962 12.7543 PRESSAVG: 44086500 45.447 -51.2646 19.8925 -51.2646 -44.481 -20.9434 19.8925 -20.9434 -8.37678 GPRESSAVG: 44086500 45.1368 -52.4957 21.0068 -51.676 -45.1856 -21.1707 19.9681 -18.369 -9.24129 TIMING: 44086500 CPU: 13743.4, 0.0085238/step Wall: 13743.4, 0.0085238/step, 14.0015 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44086500 1945.0920 10243.5398 6842.7997 77.2130 -67686.1790 -788.3338 0.0000 0.0000 21927.2243 -27438.6441 309.9125 -49365.8684 -27268.7042 309.8694 -318.3478 -286.9429 310293.8421 -2.4703 -3.0967 PRESSURE: 44087000 872.641 180.237 278.788 180.237 -219.833 -77.6243 278.788 -77.6243 912.79 GPRESSURE: 44087000 934.426 50.1385 324.561 165.05 -170.316 -78.4412 274.945 13.9584 893.601 PRESSAVG: 44087000 48.5294 -52.942 24.3179 -52.942 -51.1921 -75.5323 24.3179 -75.5323 16.9211 GPRESSAVG: 44087000 47.7918 -52.6252 24.3005 -52.5597 -51.2351 -75.8359 25.0277 -76.6992 17.5112 TIMING: 44087000 CPU: 13747.7, 0.00847536/step Wall: 13747.7, 0.00847536/step, 13.9208 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44087000 1855.7963 10209.6437 6812.5005 82.8342 -67819.7810 -587.8828 0.0000 0.0000 21784.3892 -27662.4999 307.8938 -49446.8891 -27502.3499 308.7843 521.8660 552.5704 310104.2179 4.7528 4.6893 PRESSURE: 44087500 -466.621 -53.1021 -114.588 -53.1021 -478.539 -462.588 -114.588 -462.588 -215.026 GPRESSURE: 44087500 -539.44 -17.7936 56.5421 121.077 -386.769 -293.036 -122.936 -441.129 -197.949 PRESSAVG: 44087500 -62.3892 35.4968 36.8536 35.4968 50.0117 -4.44542 36.8536 -4.44542 -17.1309 GPRESSAVG: 44087500 -63.0483 38.5898 37.0308 34.2693 51.3948 -3.91415 38.5743 -6.33115 -17.8536 TIMING: 44087500 CPU: 13751.9, 0.00852076/step Wall: 13751.9, 0.00852076/step, 13.9942 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44087500 1856.9325 10332.9035 6894.3236 85.6245 -67692.9480 -865.1292 0.0000 0.0000 21999.2723 -27389.0208 310.9308 -49388.2931 -27212.5971 309.5081 -386.7284 -374.7190 309591.3574 -9.8361 -9.8357 LDB: ============= START OF LOAD BALANCING ============== 13757.3 LDB: ============== END OF LOAD BALANCING =============== 13757.3 LDB: =============== DONE WITH MIGRATION ================ 13757.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13757.6 LDB: Largest compute 103 load 0.044047 is 14.7% of average load 0.300419 LDB: Average compute 0.010260 is 3.4% of average load 0.300419 LDB: TIME 13757.6 LOAD: AVG 0.300419 MAX 0.32529 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13757.6 LOAD: AVG 0.300419 MAX 0.32529 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13757.7 LOAD: AVG 0.300419 MAX 0.316893 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13757.7 LDB: =============== DONE WITH MIGRATION ================ 13757.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44088000 394.1 96.9672 159.707 96.9672 389.082 272.017 159.707 272.017 362.722 GPRESSURE: 44088000 529.498 347.678 -72.1072 -143.124 270.368 296.189 125.311 327.574 340.183 PRESSAVG: 44088000 -5.79684 19.401 -20.3213 19.401 32.5745 5.325 -20.3213 5.325 4.7555 GPRESSAVG: 44088000 -5.38124 18.2254 -19.1833 19.5965 30.244 4.16503 -21.0004 8.2587 5.57374 TIMING: 44088000 CPU: 13756.2, 0.0085522/step Wall: 13756.2, 0.00855221/step, 14.0446 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44088000 1827.7698 10398.8898 6880.0965 72.3882 -67680.7761 -730.1942 0.0000 0.0000 21789.9157 -27441.9103 307.9719 -49231.8260 -27262.5414 311.0932 381.9682 380.0166 310002.2826 10.5110 10.1455 PRESSURE: 44088500 118.115 181.603 -48.5253 181.603 -480.88 137.877 -48.5253 137.877 -83.1084 GPRESSURE: 44088500 215.361 305.978 -13.0065 165.468 -527.95 29.5046 -120.418 44.6651 -34.893 PRESSAVG: 44088500 7.06604 -11.6399 -23.3843 -11.6399 -25.5101 -12.5343 -23.3843 -12.5343 2.61508 GPRESSAVG: 44088500 6.85148 -11.5665 -23.0471 -10.8784 -26.5984 -13.3004 -21.5231 -12.3504 2.17219 TIMING: 44088500 CPU: 13760.4, 0.00846402/step Wall: 13760.4, 0.00846402/step, 13.8986 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44088500 1855.3640 10452.9429 6874.8328 80.8512 -67786.4035 -589.4905 0.0000 0.0000 21646.8740 -27465.0291 305.9502 -49111.9030 -27299.8673 309.3069 -148.6242 -115.8274 310783.9892 -5.2763 -5.8582 PRESSURE: 44089000 317.743 156.244 182.306 156.244 436.976 -158.38 182.306 -158.38 242.638 GPRESSURE: 44089000 209.678 129.058 14.3109 341.288 517.838 -295.489 241.421 -297.47 240.726 PRESSAVG: 44089000 -80.5413 -3.11596 -2.94374 -3.11596 54.8988 -42.6004 -2.94374 -42.6004 -5.79264 GPRESSAVG: 44089000 -81.6267 -4.13178 -5.05734 -1.81015 56.3126 -42.7698 -3.28959 -43.0317 -4.3418 TIMING: 44089000 CPU: 13764.7, 0.00854577/step Wall: 13764.7, 0.00854577/step, 14.0317 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44089000 1821.0617 10404.6796 6866.7097 87.6935 -67845.0412 -634.1542 0.0000 0.0000 21942.9285 -27356.1224 310.1345 -49299.0509 -27185.5475 309.0109 332.4525 322.7470 311013.6021 -10.4784 -9.8853 PRESSURE: 44089500 -266.818 116.073 -103.226 116.073 -116.135 -406.055 -103.226 -406.055 -161.399 GPRESSURE: 44089500 -180.111 359.309 -238.853 230.155 -205.04 -379.366 -57.6411 -268.118 -141.632 PRESSAVG: 44089500 -10.6916 -68.1287 -9.5485 -68.1287 -31.5424 -16.0819 -9.5485 -16.0819 -33.704 GPRESSAVG: 44089500 -9.26448 -65.1204 -9.1275 -68.2545 -31.5983 -16.0443 -7.54471 -14.6896 -34.5894 TIMING: 44089500 CPU: 13769, 0.00853565/step Wall: 13769, 0.00853565/step, 14.0139 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44089500 1901.4422 10516.7743 6847.4196 77.7703 -67918.2475 -761.8969 0.0000 0.0000 21968.6567 -27368.0814 310.4981 -49336.7381 -27201.2271 309.6561 -181.4506 -175.5943 310412.2443 -25.3127 -25.1508 LDB: ============= START OF LOAD BALANCING ============== 13770.9 LDB: ============== END OF LOAD BALANCING =============== 13770.9 LDB: =============== DONE WITH MIGRATION ================ 13770.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13771.3 LDB: Largest compute 3237 load 0.043463 is 14.4% of average load 0.301908 LDB: Average compute 0.010240 is 3.4% of average load 0.301908 LDB: TIME 13771.3 LOAD: AVG 0.301908 MAX 0.328087 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13771.3 LOAD: AVG 0.301908 MAX 0.328087 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13771.3 LOAD: AVG 0.301908 MAX 0.318217 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13771.3 LDB: =============== DONE WITH MIGRATION ================ 13771.3 Info: useSync: 1 useProxySync: 0 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 -589.984 300.992 -305.139 300.992 -216.868 -286.238 -305.139 -286.238 -548.635 GPRESSURE: 44090000 -528.806 419.394 -294.285 298.946 -312.013 -192.137 -345.613 -234.805 -466.626 PRESSAVG: 44090000 -33.8308 8.21359 -94.901 8.21359 -35.1765 -46.9387 -94.901 -46.9387 -9.48944 GPRESSAVG: 44090000 -32.4732 6.53741 -94.5121 9.70023 -35.0519 -47.5131 -95.4462 -47.4992 -10.2687 TIMING: 44090000 CPU: 13773.2, 0.00849307/step Wall: 13773.2, 0.00849307/step, 13.9428 hours remaining, 3856.718750 MB of memory 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 1915.0599 10375.3436 6889.2374 86.0052 -67410.0392 -1051.5134 0.0000 0.0000 21780.3963 -27415.5102 307.8373 -49195.9065 -27236.9719 309.6364 -451.8290 -435.8149 311090.2969 -26.1656 -25.9312 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44090000 PRESSURE: 44090500 48.5806 -136.346 -158.423 -136.346 65.4341 -218.85 -158.423 -218.85 -1062.47 GPRESSURE: 44090500 85.8832 -306.968 -288.122 -133.029 14.6172 -227.646 26.3344 -557.599 -975.323 PRESSAVG: 44090500 -67.4702 -7.81181 -51.0457 -7.81181 51.8018 3.26529 -51.0457 3.26529 -3.22743 GPRESSAVG: 44090500 -67.638 -8.63043 -51.8227 -8.91844 52.3274 1.40175 -48.4382 2.40052 -2.94329 TIMING: 44090500 CPU: 13777.5, 0.00848138/step Wall: 13777.5, 0.00848138/step, 13.9224 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44090500 1885.7368 10343.2136 6863.0162 83.0116 -67768.1057 -698.1194 0.0000 0.0000 21742.7929 -27548.4539 307.3058 -49291.2468 -27369.6814 308.8318 -316.1505 -291.6074 310713.4105 -6.2986 -6.0846 PRESSURE: 44091000 -543.67 -317.141 300.063 -317.141 -272.726 507.598 300.063 507.598 390.68 GPRESSURE: 44091000 -539.427 -196.678 193.833 -218.424 -141.607 485.159 293.129 269.469 336.381 PRESSAVG: 44091000 -65.3519 4.5817 5.77814 4.5817 56.7968 -0.910153 5.77814 -0.910153 2.43994 GPRESSAVG: 44091000 -63.4798 4.45515 5.72103 3.12688 56.8662 -0.930365 5.66642 -0.929729 3.67177 TIMING: 44091000 CPU: 13781.7, 0.00853476/step Wall: 13781.7, 0.00853476/step, 14.0089 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44091000 1770.3401 10275.6701 6859.2223 79.4668 -67938.5996 -627.5451 0.0000 0.0000 21782.7823 -27798.6632 307.8710 -49581.4454 -27634.6051 306.9968 -141.9054 -114.8844 309496.5632 -2.0384 -0.9806 LDB: ============= START OF LOAD BALANCING ============== 13784.5 LDB: ============== END OF LOAD BALANCING =============== 13784.5 LDB: =============== DONE WITH MIGRATION ================ 13784.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13784.9 LDB: Largest compute 103 load 0.044680 is 14.9% of average load 0.300577 LDB: Average compute 0.010279 is 3.4% of average load 0.300577 LDB: TIME 13784.9 LOAD: AVG 0.300577 MAX 0.33214 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13784.9 LOAD: AVG 0.300577 MAX 0.33214 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13784.9 LOAD: AVG 0.300577 MAX 0.316931 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13784.9 LDB: =============== DONE WITH MIGRATION ================ 13784.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44091500 90.2254 -89.6661 -124.855 -89.6661 -686.93 -241.402 -124.855 -241.402 -223.232 GPRESSURE: 44091500 -50.3971 14.8981 -202.433 -313.894 -695.279 -179.117 -44.5517 -239.864 23.9937 PRESSAVG: 44091500 -19.1037 -35.3487 18.6216 -35.3487 57.3567 27.7666 18.6216 27.7666 1.19311 GPRESSAVG: 44091500 -20.248 -36.5138 15.8728 -34.4881 57.3723 29.7966 19.2089 28.5691 1.60385 TIMING: 44091500 CPU: 13786, 0.00852675/step Wall: 13786, 0.00852675/step, 13.9945 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44091500 1800.4353 10225.5526 6856.6364 81.2278 -67795.9936 -676.6922 0.0000 0.0000 21926.9751 -27581.8585 309.9090 -49508.8336 -27406.2651 308.8896 -273.3123 -240.5607 310008.9476 13.1487 12.9094 PRESSURE: 44092000 867.413 -124.025 -131.824 -124.025 -273.88 210.348 -131.824 210.348 -118.035 GPRESSURE: 44092000 750.051 -75.7691 -79.5073 -200.073 -155.211 243.884 -133.887 374.59 19.4013 PRESSAVG: 44092000 32.0392 -18.2388 -17.7671 -18.2388 0.539579 25.7955 -17.7671 25.7955 -6.67958 GPRESSAVG: 44092000 30.5365 -18.4191 -16.2337 -15.9061 -0.438242 26.7488 -18.2839 26.0306 -5.41543 TIMING: 44092000 CPU: 13790.2, 0.00843772/step Wall: 13790.2, 0.00843772/step, 13.8472 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44092000 1818.6180 10278.7146 6858.5616 74.3607 -68171.6608 -423.5804 0.0000 0.0000 21945.9717 -27619.0144 310.1775 -49564.9862 -27454.0650 308.5158 158.4993 204.7473 310327.0683 8.6331 8.2276 PRESSURE: 44092500 -167.218 85.3735 -74.0266 85.3735 422.111 130.267 -74.0266 130.267 315.836 GPRESSURE: 44092500 -155.445 146.106 -177.818 13.8034 530.027 177.526 121.894 128.53 231.813 PRESSAVG: 44092500 -6.27806 -100.864 18.1289 -100.864 22.5584 34.2767 18.1289 34.2767 -0.988252 GPRESSAVG: 44092500 -5.29658 -98.9001 16.2297 -103.439 23.0486 34.1168 20.0132 33.6552 -2.24244 TIMING: 44092500 CPU: 13794.5, 0.00849205/step Wall: 13794.5, 0.00849205/step, 13.9352 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44092500 1899.3984 10302.9306 6861.0176 72.8574 -67947.4697 -647.0222 0.0000 0.0000 21846.2526 -27612.0352 308.7681 -49458.2878 -27438.6944 308.7797 190.2429 202.1319 310224.6263 5.0974 5.1699 LDB: ============= START OF LOAD BALANCING ============== 13798.1 LDB: ============== END OF LOAD BALANCING =============== 13798.1 LDB: =============== DONE WITH MIGRATION ================ 13798.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13798.5 LDB: Largest compute 3258 load 0.043435 is 14.4% of average load 0.301577 LDB: Average compute 0.010274 is 3.4% of average load 0.301577 LDB: TIME 13798.5 LOAD: AVG 0.301577 MAX 0.323806 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13798.5 LOAD: AVG 0.301577 MAX 0.323806 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13798.5 LOAD: AVG 0.301577 MAX 0.317864 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13798.5 LDB: =============== DONE WITH MIGRATION ================ 13798.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44093000 247.7 -353.061 122.104 -353.061 444.181 -307.059 122.104 -307.059 -21.4799 GPRESSURE: 44093000 173.042 -165.643 229.296 -460.993 610.869 -284.828 -33.116 -303.975 18.0572 PRESSAVG: 44093000 -79.5825 -20.8266 -14.5544 -20.8266 97.4593 -1.60555 -14.5544 -1.60555 10.2283 GPRESSAVG: 44093000 -81.4424 -21.9644 -12.2294 -20.5839 99.1754 -2.116 -17.8256 -1.83129 8.97597 TIMING: 44093000 CPU: 13798.7, 0.00854118/step Wall: 13798.7, 0.00854118/step, 14.0147 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44093000 1902.8538 10380.4641 6900.5781 74.8635 -67742.4583 -676.1040 0.0000 0.0000 21897.9133 -27261.8894 309.4983 -49159.8027 -27093.5829 309.1832 223.4668 267.3227 309414.4200 9.3684 8.9030 PRESSURE: 44093500 -864.832 69.9927 -175.386 69.9927 313.066 219.42 -175.386 219.42 -299.033 GPRESSURE: 44093500 -881.022 -112.318 -97.9165 169.914 393.288 204.513 -4.49002 110.768 -282.571 PRESSAVG: 44093500 -63.1761 8.16759 23.5362 8.16759 77.7653 -28.9552 23.5362 -28.9552 -24.4134 GPRESSAVG: 44093500 -63.4544 7.56744 24.8294 7.08797 78.1607 -28.5628 24.2765 -29.0266 -23.156 TIMING: 44093500 CPU: 13803, 0.00847491/step Wall: 13803, 0.00847491/step, 13.9047 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44093500 1844.9440 10387.7407 6855.0172 74.9686 -67990.9597 -639.4328 0.0000 0.0000 21787.1730 -27680.5490 307.9331 -49467.7220 -27507.7379 309.2695 -283.5995 -256.7683 310583.9215 -3.2747 -2.8166 PRESSURE: 44094000 -561.739 -148.1 191.685 -148.1 -177.336 -626.751 191.685 -626.751 299.865 GPRESSURE: 44094000 -442.994 -139.023 302.386 -159.528 -347.968 -631.924 293.882 -446.082 352.393 PRESSAVG: 44094000 -63.4428 -53.511 7.50649 -53.511 63.434 -56.3376 7.50649 -56.3376 15.4669 GPRESSAVG: 44094000 -64.5907 -53.475 5.89192 -51.196 63.0527 -57.6095 4.45704 -53.9755 15.1217 TIMING: 44094000 CPU: 13807.2, 0.00854827/step Wall: 13807.2, 0.00854827/step, 14.0239 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44094000 1892.2721 10339.4040 6844.8524 90.9498 -67936.5909 -708.0413 0.0000 0.0000 22096.9759 -27380.1781 312.3118 -49477.1540 -27209.1638 308.7720 -146.4033 -146.1893 310072.2343 5.1527 4.5279 LDB: ============= START OF LOAD BALANCING ============== 13811.8 LDB: ============== END OF LOAD BALANCING =============== 13811.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13811.8 LDB: ============= START OF LOAD BALANCING ============== 13812.1 LDB: Largest compute 130 load 0.044506 is 14.8% of average load 0.300778 LDB: Average compute 0.010274 is 3.4% of average load 0.300778 LDB: TIME 13812.1 LOAD: AVG 0.300778 MAX 0.328434 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13812.1 LOAD: AVG 0.300778 MAX 0.328434 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13812.1 LOAD: AVG 0.300778 MAX 0.317167 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13812.1 LDB: =============== DONE WITH MIGRATION ================ 13812.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44094500 -381.047 80.9428 196.185 80.9428 61.3309 117.737 196.185 117.737 39.6717 GPRESSURE: 44094500 -196.345 258.29 62.3987 113.972 29.2466 60.5271 289.617 276.557 -26.6157 PRESSAVG: 44094500 -53.0276 -2.25992 -53.4995 -2.25992 16.5325 -6.00766 -53.4995 -6.00766 -2.74081 GPRESSAVG: 44094500 -52.0656 -1.77889 -53.4694 -2.48619 16.9945 -6.41119 -53.8015 -6.92282 -2.51515 TIMING: 44094500 CPU: 13811.5, 0.00852428/step Wall: 13811.5, 0.00852428/step, 13.9834 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44094500 1862.1929 10356.7870 6870.9530 90.2698 -67979.1653 -658.1883 0.0000 0.0000 22061.1094 -27396.0415 311.8048 -49457.1510 -27221.4863 309.2491 -93.3483 -64.5712 310583.9982 -13.0787 -12.5288 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 -286.707 -74.151 79.0764 -74.151 -257.523 106.984 79.0764 106.984 -420.11 GPRESSURE: 44095000 -301.87 -116.703 94.7301 -63.5472 -27.0385 -0.323848 51.5122 62.7351 -557.432 PRESSAVG: 44095000 -46.9096 35.9223 -33.1397 35.9223 72.1149 36.753 -33.1397 36.753 6.19658 GPRESSAVG: 44095000 -47.8374 35.8289 -33.2092 36.3406 71.9847 38.4181 -31.9599 39.1012 6.31016 TIMING: 44095000 CPU: 13815.7, 0.00846662/step Wall: 13815.7, 0.00846662/step, 13.8876 hours remaining, 3856.718750 MB of memory 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 1895.7699 10314.7673 6839.0900 85.1982 -67908.0667 -673.5176 0.0000 0.0000 22063.1470 -27383.6120 311.8336 -49446.7590 -27214.9694 310.6408 -321.4468 -295.4469 311124.9910 10.4673 10.1525 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44095000 PRESSURE: 44095500 136.694 615.31 37.8398 615.31 -18.9541 -155.438 37.8398 -155.438 225.983 GPRESSURE: 44095500 145.682 420.14 -41.0701 604.251 97.7897 -149.57 -0.761541 135.01 204.969 PRESSAVG: 44095500 8.69284 -30.2263 -12.3747 -30.2263 65.7202 18.7679 -12.3747 18.7679 -2.85497 GPRESSAVG: 44095500 9.85969 -28.1499 -13.6789 -32.6591 67.5036 18.8351 -12.8035 20.2307 -3.00988 TIMING: 44095500 CPU: 13819.9, 0.00843623/step Wall: 13819.9, 0.00843623/step, 13.8366 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44095500 1896.1831 10395.5716 6827.7272 78.7222 -67756.0303 -677.5446 0.0000 0.0000 21883.5733 -27351.7975 309.2956 -49235.3708 -27177.7201 310.6215 114.5746 149.4801 311202.6953 23.8527 24.7845 LDB: ============= START OF LOAD BALANCING ============== 13825.3 LDB: ============== END OF LOAD BALANCING =============== 13825.3 LDB: =============== DONE WITH MIGRATION ================ 13825.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13825.6 LDB: Largest compute 145 load 0.043797 is 14.5% of average load 0.301166 LDB: Average compute 0.010264 is 3.4% of average load 0.301166 LDB: TIME 13825.6 LOAD: AVG 0.301166 MAX 0.326169 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13825.6 LOAD: AVG 0.301166 MAX 0.326169 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13825.6 LOAD: AVG 0.301166 MAX 0.317691 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13825.6 LDB: =============== DONE WITH MIGRATION ================ 13825.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44096000 -451.494 -97.573 175.226 -97.573 -146.47 503.783 175.226 503.783 -155.278 GPRESSURE: 44096000 -421.213 -27.7822 158.026 -6.33582 -179.968 366.942 334.742 231.797 -131.514 PRESSAVG: 44096000 -17.8512 -43.9321 70.8974 -43.9321 -1.22752 -42.8588 70.8974 -42.8588 -37.0636 GPRESSAVG: 44096000 -18.1186 -44.197 70.6148 -43.1655 -2.40272 -44.3618 69.237 -44.6764 -36.7592 TIMING: 44096000 CPU: 13824.2, 0.00848216/step Wall: 13824.2, 0.00848216/step, 13.9107 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44096000 1871.6206 10347.5816 6800.8267 86.1468 -67943.1176 -767.8022 0.0000 0.0000 22079.6492 -27525.0949 312.0669 -49604.7441 -27344.3375 310.5406 -251.0808 -244.2315 310099.5684 -18.7141 -19.0935 PRESSURE: 44096500 -215.241 71.12 26.4854 71.12 -373.521 335.413 26.4854 335.413 22.8761 GPRESSURE: 44096500 -184.079 13.4359 13.0879 -50.7754 -411.329 413.103 376.136 264.97 57.207 PRESSAVG: 44096500 -39.8707 -58.9992 9.63551 -58.9992 43.4664 43.8454 9.63551 43.8454 -8.53876 GPRESSAVG: 44096500 -39.9336 -62.2976 10.2484 -60.2148 42.8815 44.8424 10.4272 43.4218 -7.96441 TIMING: 44096500 CPU: 13828.4, 0.00850006/step Wall: 13828.4, 0.00850006/step, 13.9389 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44096500 1869.4068 10397.7127 6853.4374 85.9559 -67926.8097 -633.5033 0.0000 0.0000 21945.8467 -27407.9534 310.1757 -49353.8001 -27241.8250 309.4807 -188.6288 -179.4006 310563.1531 -1.6477 -1.6722 PRESSURE: 44097000 -33.8321 -183.91 470.771 -183.91 -647.595 -182.768 470.771 -182.768 -632.975 GPRESSURE: 44097000 42.632 -258.522 432.894 -280.371 -709.561 -234.208 326.791 -207.217 -590.44 PRESSAVG: 44097000 -41.3684 -63.6136 45.6949 -63.6136 71.8528 -29.0492 45.6949 -29.0492 -8.81458 GPRESSAVG: 44097000 -41.0496 -63.6322 44.9362 -65.7325 71.5627 -29.3143 46.6482 -27.6031 -9.00695 TIMING: 44097000 CPU: 13832.7, 0.00853888/step Wall: 13832.7, 0.00853888/step, 14.0014 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44097000 1950.8226 10411.6097 6875.5976 72.7033 -67740.3848 -667.9426 0.0000 0.0000 21826.2913 -27271.3028 308.4860 -49097.5942 -27096.3004 310.3550 -438.1342 -419.1231 311240.4716 7.2233 7.1687 PRESSURE: 44097500 50.6946 92.1757 685.364 92.1757 533.679 112.619 685.364 112.619 329.779 GPRESSURE: 44097500 147.215 63.4485 737.809 192.254 577.092 -73.4914 458.309 100.893 281.108 PRESSAVG: 44097500 40.4334 3.74508 53.0055 3.74508 -47.4212 28.1623 53.0055 28.1623 3.17106 GPRESSAVG: 44097500 38.4334 2.0016 53.4894 5.29529 -47.3863 29.3504 49.7337 26.5773 2.92484 TIMING: 44097500 CPU: 13836.9, 0.0084798/step Wall: 13836.9, 0.0084798/step, 13.9033 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44097500 1799.3012 10312.8918 6857.2539 78.5476 -67793.0009 -579.3667 0.0000 0.0000 21779.3889 -27544.9842 307.8231 -49324.3732 -27381.3412 309.7932 304.7175 335.1381 310462.5494 -1.2723 -2.0094 LDB: ============= START OF LOAD BALANCING ============== 13838.9 LDB: ============== END OF LOAD BALANCING =============== 13838.9 LDB: =============== DONE WITH MIGRATION ================ 13838.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13839.3 LDB: Largest compute 2942 load 0.042716 is 14.2% of average load 0.301661 LDB: Average compute 0.010265 is 3.4% of average load 0.301661 LDB: TIME 13839.3 LOAD: AVG 0.301661 MAX 0.32971 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13839.3 LOAD: AVG 0.301661 MAX 0.32971 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13839.3 LOAD: AVG 0.301661 MAX 0.318105 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13839.3 LDB: =============== DONE WITH MIGRATION ================ 13839.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44098000 -77.3118 229.159 -12.654 229.159 -40.5368 256.05 -12.654 256.05 250.862 GPRESSURE: 44098000 86.4039 14.4316 85.075 246.678 -90.9206 34.9428 217.107 179.294 248.413 PRESSAVG: 44098000 -61.6515 9.36427 6.73064 9.36427 16.9899 -15.4944 6.73064 -15.4944 18.817 GPRESSAVG: 44098000 -61.0938 10.0268 5.72583 7.87462 15.8222 -14.0769 7.07485 -13.9857 18.068 TIMING: 44098000 CPU: 13841.2, 0.00849319/step Wall: 13841.2, 0.00849319/step, 13.9241 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44098000 1899.9384 10276.4216 6829.9573 80.4042 -67724.3261 -557.2693 0.0000 0.0000 21847.8932 -27346.9807 308.7913 -49194.8739 -27178.0565 309.7146 44.3377 81.2989 311301.9248 -8.6149 -9.0678 PRESSURE: 44098500 588.135 -454.528 -100.49 -454.528 318.453 -6.55125 -100.49 -6.55124 37.4799 GPRESSURE: 44098500 488.688 -86.7118 -145.927 -413.553 439.667 -126.392 10.0016 -19.0161 92.9042 PRESSAVG: 44098500 -60.8152 -5.77533 43.7911 -5.77533 9.79487 -53.837 43.7911 -53.837 9.07308 GPRESSAVG: 44098500 -62.2676 -4.71682 44.2557 -3.85846 10.8332 -55.3589 46.1996 -54.3229 8.59145 TIMING: 44098500 CPU: 13845.4, 0.00845316/step Wall: 13845.4, 0.00845316/step, 13.8573 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44098500 1861.5254 10430.9950 6791.2030 75.1395 -67788.3634 -660.7923 0.0000 0.0000 21916.7884 -27373.5044 309.7650 -49290.2928 -27205.3018 310.3251 314.6893 340.4196 311058.2185 -13.9824 -14.2810 PRESSURE: 44099000 246.355 33.6149 -60.6941 33.6149 -49.271 54.2809 -60.6941 54.2809 -612.068 GPRESSURE: 44099000 131.311 28.0528 -132.916 -80.7658 -33.5656 49.312 -210.861 55.622 -419.308 PRESSAVG: 44099000 36.7519 2.4511 41.707 2.4511 -31.7722 -103.061 41.707 -103.061 -5.28485 GPRESSAVG: 44099000 35.2612 1.0075 41.3975 4.33958 -29.34 -100.291 39.6213 -104.993 -5.90542 TIMING: 44099000 CPU: 13849.7, 0.00851604/step Wall: 13849.7, 0.00851604/step, 13.9592 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44099000 1859.3137 10308.7061 6841.9933 87.7872 -68163.4161 -544.0523 0.0000 0.0000 22078.9411 -27530.7269 312.0569 -49609.6680 -27355.7979 309.2973 -138.3280 -107.1875 309724.4050 -0.1017 0.0052 LDB: ============= START OF LOAD BALANCING ============== 13852.5 LDB: ============== END OF LOAD BALANCING =============== 13852.5 LDB: =============== DONE WITH MIGRATION ================ 13852.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13852.8 LDB: Largest compute 2939 load 0.042855 is 14.2% of average load 0.301415 LDB: Average compute 0.010281 is 3.4% of average load 0.301415 LDB: TIME 13852.8 LOAD: AVG 0.301415 MAX 0.326038 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13852.8 LOAD: AVG 0.301415 MAX 0.326038 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13852.9 LOAD: AVG 0.301415 MAX 0.317791 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13852.9 LDB: =============== DONE WITH MIGRATION ================ 13852.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44099500 196.661 304.104 245.292 304.104 -197.138 118.699 245.292 118.699 -904.544 GPRESSURE: 44099500 -4.82768 318.691 288.332 224.207 -163.664 233.007 1.91932 34.7891 -699.511 PRESSAVG: 44099500 -27.1013 -2.60602 72.0975 -2.60602 19.1873 -103.787 72.0975 -103.787 -10.5585 GPRESSAVG: 44099500 -26.9926 -1.54564 71.0332 -1.69138 19.1599 -104.254 73.3282 -103.098 -10.7718 TIMING: 44099500 CPU: 13853.9, 0.00853091/step Wall: 13853.9, 0.00853091/step, 13.9824 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44099500 1843.7315 10300.2711 6900.7835 86.3351 -67940.7682 -776.1024 0.0000 0.0000 21960.9842 -27624.7652 310.3897 -49585.7495 -27441.1950 308.7636 -301.6736 -289.3342 310627.2922 -6.1575 -6.2015 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 -184.405 242.793 606.363 242.793 509.436 -67.4858 606.363 -67.4858 133.077 GPRESSURE: 44100000 -192.731 211.931 536.782 470.466 557.471 -191.573 499.227 -62.7903 158.531 PRESSAVG: 44100000 -31.7678 -50.0946 3.56987 -50.0946 40.261 -40.697 3.56987 -40.697 -5.55669 GPRESSAVG: 44100000 -31.5185 -49.5324 5.36523 -49.7297 40.1238 -39.2561 2.49092 -40.8774 -5.5853 TIMING: 44100000 CPU: 13858.2, 0.0085362/step Wall: 13858.2, 0.00853619/step, 13.9899 hours remaining, 3856.718750 MB of memory 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 1911.0476 10477.6820 6859.2748 76.5531 -67789.9996 -695.0825 0.0000 0.0000 22130.3991 -27030.1254 312.7842 -49160.5245 -26858.2259 310.0075 152.7028 174.4241 310527.3227 0.9789 1.0067 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44100000 PRESSURE: 44100500 530.386 89.4652 581.837 89.4652 266.855 298.327 581.837 298.327 51.9443 GPRESSURE: 44100500 488.624 100.235 597.16 224.863 260.35 323.721 502.331 252.201 142.202 PRESSAVG: 44100500 -85.6612 22.5934 -0.997692 22.5934 91.5739 15.5121 -0.997692 15.5121 20.338 GPRESSAVG: 44100500 -85.2309 23.5732 -2.13353 21.6686 91.767 13.0203 -1.85178 18.6777 19.1574 TIMING: 44100500 CPU: 13862.5, 0.00854469/step Wall: 13862.5, 0.00854469/step, 14.0026 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44100500 1874.1561 10393.7870 6854.5332 81.8383 -67707.4492 -705.4184 0.0000 0.0000 21913.7184 -27294.8348 309.7217 -49208.5532 -27117.7727 311.3201 283.0619 297.0587 309453.9083 8.7502 8.5645 LDB: ============= START OF LOAD BALANCING ============== 13866.2 LDB: ============== END OF LOAD BALANCING =============== 13866.2 LDB: =============== DONE WITH MIGRATION ================ 13866.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13866.5 LDB: Largest compute 130 load 0.041510 is 13.8% of average load 0.301266 LDB: Average compute 0.010281 is 3.4% of average load 0.301266 LDB: TIME 13866.5 LOAD: AVG 0.301266 MAX 0.324231 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13866.5 LOAD: AVG 0.301266 MAX 0.324231 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13866.5 LOAD: AVG 0.301266 MAX 0.317817 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13866.5 LDB: =============== DONE WITH MIGRATION ================ 13866.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44101000 618.715 230.771 336.372 230.771 31.3252 14.0782 336.372 14.0782 42.0266 GPRESSURE: 44101000 613.94 238.395 470.834 37.6892 66.8122 117.599 267.923 -44.22 57.8236 PRESSAVG: 44101000 -33.7986 -8.01227 -1.35304 -8.01227 -9.50274 8.12992 -1.35304 8.12992 11.8428 GPRESSAVG: 44101000 -34.1676 -6.06094 -2.00328 -9.37234 -9.77807 9.96983 0.444223 4.6339 13.8604 TIMING: 44101000 CPU: 13866.8, 0.00857256/step Wall: 13866.8, 0.00857256/step, 14.0471 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44101000 1898.4191 10413.8853 6879.8185 95.5486 -67835.9682 -742.7919 0.0000 0.0000 22034.9215 -27256.1671 311.4347 -49291.0886 -27085.1248 310.6031 230.6889 246.1920 309925.5758 -10.4862 -10.0284 PRESSURE: 44101500 -601.689 -469.54 32.3684 -469.54 420.172 188.009 32.3684 188.009 322.18 GPRESSURE: 44101500 -450.352 -577.763 29.4952 -350.838 355.38 206.267 -125.831 134.229 256.34 PRESSAVG: 44101500 -49.6286 20.8262 -27.7597 20.8262 46.639 3.44579 -27.7597 3.44579 5.40497 GPRESSAVG: 44101500 -50.4487 20.5778 -27.3601 20.7744 46.1776 4.41002 -28.5808 6.1265 4.44874 TIMING: 44101500 CPU: 13871, 0.00854217/step Wall: 13871, 0.00854217/step, 13.9961 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44101500 1871.2194 10401.8879 6812.0280 75.3878 -68018.5126 -630.3820 0.0000 0.0000 22052.4442 -27435.9273 311.6824 -49488.3715 -27263.3660 310.4269 46.8876 53.7890 309719.4715 0.8051 0.0592 PRESSURE: 44102000 -212.392 -146.333 178.077 -146.333 -41.3696 46.0071 178.077 46.0071 -138.597 GPRESSURE: 44102000 -186.41 -77.1264 338.482 -342.518 -54.4977 -14.4047 121.309 185.725 -161.863 PRESSAVG: 44102000 -55.195 -25.185 -2.438 -25.185 45.7845 -19.6239 -2.438 -19.6239 -13.5267 GPRESSAVG: 44102000 -55.6254 -25.7393 -1.58697 -25.6559 46.5933 -19.4717 -3.13297 -21.5313 -12.8935 TIMING: 44102000 CPU: 13875.3, 0.00854206/step Wall: 13875.3, 0.00854206/step, 13.9947 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44102000 1912.2722 10395.7982 6873.6723 80.0592 -67934.7190 -667.5057 0.0000 0.0000 21777.6300 -27562.7929 307.7982 -49340.4229 -27405.9267 309.7623 -130.7862 -134.2566 309853.4171 -7.6457 -7.3085 LDB: ============= START OF LOAD BALANCING ============== 13879.8 LDB: ============== END OF LOAD BALANCING =============== 13879.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13879.8 LDB: ============= START OF LOAD BALANCING ============== 13880.2 LDB: Largest compute 98 load 0.043092 is 14.3% of average load 0.301457 LDB: Average compute 0.010288 is 3.4% of average load 0.301457 LDB: TIME 13880.2 LOAD: AVG 0.301457 MAX 0.325615 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13880.2 LOAD: AVG 0.301457 MAX 0.325615 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13880.2 LOAD: AVG 0.301457 MAX 0.317678 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13880.2 LDB: =============== DONE WITH MIGRATION ================ 13880.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44102500 -451.121 22.6399 44.4296 22.6399 -20.0837 -29.2441 44.4296 -29.2441 -253.06 GPRESSURE: 44102500 -459.898 26.3723 24.8906 -74.1095 -185.546 49.9215 -166.747 -184.137 21.7774 PRESSAVG: 44102500 -64.8041 -54.1669 9.85816 -54.1669 80.9583 31.0196 9.85816 31.0196 17.3874 GPRESSAVG: 44102500 -63.8122 -54.4108 6.83552 -56.2951 81.2961 30.6863 11.2495 30.5669 17.6261 TIMING: 44102500 CPU: 13879.6, 0.008596/step Wall: 13879.6, 0.008596/step, 14.0819 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44102500 1877.6091 10336.7407 6825.3686 84.2495 -68027.2647 -576.5994 0.0000 0.0000 21727.8430 -27752.0533 307.0946 -49479.8963 -27590.8391 308.5127 -241.4214 -207.8888 309793.8964 11.1805 11.7033 PRESSURE: 44103000 -301.045 -259.742 427.157 -259.742 2.92629 -280.278 427.157 -280.278 -836.246 GPRESSURE: 44103000 -143.122 -310.268 324.159 -122.846 -43.4106 -161.848 398.948 -260.071 -831.298 PRESSAVG: 44103000 -69.323 72.801 26.3602 72.801 45.4541 57.8599 26.3602 57.8599 -57.1094 GPRESSAVG: 44103000 -66.9505 74.8823 26.8273 73.6625 45.3044 57.9495 26.6278 58.9481 -56.5189 TIMING: 44103000 CPU: 13883.9, 0.00859054/step Wall: 13883.9, 0.00859054/step, 14.0718 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44103000 1887.4225 10237.2259 6865.0752 67.2996 -67620.5042 -898.3313 0.0000 0.0000 21745.8036 -27716.0087 307.3484 -49461.8123 -27543.6478 309.2327 -378.1213 -339.2767 308748.7382 -26.9928 -26.0550 PRESSURE: 44103500 -6.36452 68.9201 218.111 68.9201 -6.16053 76.9273 218.111 76.9273 -219.061 GPRESSURE: 44103500 23.3144 -103.427 376.76 79.6186 -29.6617 98.3066 282.404 50.8666 -216.059 PRESSAVG: 44103500 -81.7981 16.5994 34.134 16.5994 74.7096 -52.227 34.134 -52.227 1.51835 GPRESSAVG: 44103500 -80.8326 14.2744 34.0084 15.1695 73.585 -52.338 34.1758 -51.7959 3.50765 TIMING: 44103500 CPU: 13888.2, 0.00860795/step Wall: 13888.2, 0.00860795/step, 14.0991 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44103500 1851.2254 10336.7018 6844.1473 77.1670 -67587.3292 -833.0426 0.0000 0.0000 22024.3925 -27286.7378 311.2859 -49311.1303 -27113.6186 309.4618 -77.1952 -74.1355 310292.9181 -1.8567 -1.2467 LDB: ============= START OF LOAD BALANCING ============== 13893.6 LDB: ============== END OF LOAD BALANCING =============== 13893.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13893.6 LDB: ============= START OF LOAD BALANCING ============== 13893.9 LDB: Largest compute 145 load 0.043329 is 14.4% of average load 0.301507 LDB: Average compute 0.010277 is 3.4% of average load 0.301507 LDB: TIME 13893.9 LOAD: AVG 0.301507 MAX 0.326249 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13893.9 LOAD: AVG 0.301507 MAX 0.326249 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13893.9 LOAD: AVG 0.301507 MAX 0.317664 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13893.9 LDB: =============== DONE WITH MIGRATION ================ 13894 Info: useSync: 1 useProxySync: 0 PRESSURE: 44104000 297.715 120.625 17.7862 120.625 66.1526 81.992 17.7862 81.992 26.6261 GPRESSURE: 44104000 477.625 23.4349 -60.6866 136.808 -77.2811 -119.952 92.037 59.5987 55.3085 PRESSAVG: 44104000 -69.3584 28.1983 -76.7232 28.1983 25.1106 -101.899 -76.7232 -101.899 49.7237 GPRESSAVG: 44104000 -68.0138 28.8221 -76.7562 29.944 24.4116 -102.444 -75.9119 -105.191 47.7556 TIMING: 44104000 CPU: 13892.5, 0.00855837/step Wall: 13892.5, 0.00855836/step, 14.0167 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44104000 1889.4096 10338.3918 6839.2445 83.7228 -67662.4794 -651.8178 0.0000 0.0000 21779.3591 -27384.1695 307.8227 -49163.5286 -27217.6066 309.9331 130.1646 151.8841 309916.2764 1.8253 1.3845 PRESSURE: 44104500 90.1346 -274.652 -207.943 -274.652 616.354 186.922 -207.943 186.922 310.629 GPRESSURE: 44104500 182.349 -132.899 -203.799 -241.575 514.73 192.174 109.929 265.95 298.917 PRESSAVG: 44104500 -10.0309 29.1567 40.1514 29.1567 59.6821 -2.12072 40.1514 -2.12072 -29.2109 GPRESSAVG: 44104500 -8.85563 30.8531 39.3099 27.9725 57.5485 -1.28238 36.0315 -3.5787 -27.09 TIMING: 44104500 CPU: 13896.7, 0.0084856/step Wall: 13896.7, 0.00848561/step, 13.8964 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44104500 1843.6411 10308.6751 6844.2593 81.8339 -67684.4419 -559.7092 0.0000 0.0000 21848.1310 -27317.6107 308.7947 -49165.7418 -27151.9528 309.2153 339.0391 331.9986 309797.8443 6.8134 7.2009 WRITING COORDINATES TO DCD FILE AT STEP 44105000 WRITING COORDINATES TO RESTART FILE AT STEP 44105000 FINISHED WRITING RESTART COORDINATES PRESSURE: 44105000 -1.25885 186.346 161.659 186.346 -354.549 -69.7212 161.659 -69.7212 -28.2449 GPRESSURE: 44105000 5.97815 21.9156 191.188 102.598 -374.363 -44.5375 124.161 3.95268 82.0013 PRESSAVG: 44105000 50.4789 7.41674 4.96059 7.41674 -27.6247 10.673 4.96059 10.673 -15.3849 GPRESSAVG: 44105000 49.2694 4.59442 6.2037 8.58157 -27.5492 9.83277 7.63171 11.1303 -14.9427 TIMING: 44105000 CPU: 13901, 0.00848986/step Wall: 13901, 0.00848986/step, 13.9022 hours remaining, 3856.718750 MB of memory 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 1889.4217 10385.9474 6860.8041 86.6724 -67689.0667 -754.1983 0.0000 0.0000 21917.4919 -27302.9276 309.7750 -49220.4196 -27134.2722 309.3301 -128.0177 -95.4611 310257.4156 2.4898 2.2592 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44105000 WRITING VELOCITIES TO RESTART FILE AT STEP 44105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44105500 -7.92207 17.5493 -83.0332 17.5493 -380.074 -196.261 -83.0332 -196.261 -107.003 GPRESSURE: 44105500 19.2386 76.1627 -286.711 117.835 -335.114 -304.741 -51.9159 -312.773 -39.3296 PRESSAVG: 44105500 52.5097 2.37791 61.5946 2.37791 8.69259 -60.0206 61.5946 -60.0206 -10.6517 GPRESSAVG: 44105500 51.1906 2.97813 60.4488 0.974542 9.21979 -59.3298 62.0353 -61.9425 -10.6284 TIMING: 44105500 CPU: 13905.2, 0.00848/step Wall: 13905.2, 0.00848/step, 13.8848 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44105500 1835.3528 10403.9367 6906.1784 88.8791 -67609.7846 -926.4939 0.0000 0.0000 21828.4962 -27473.4352 308.5172 -49301.9314 -27303.4893 309.4693 -164.9996 -118.4017 311248.7870 16.8502 16.5940 LDB: ============= START OF LOAD BALANCING ============== 13907.2 LDB: ============== END OF LOAD BALANCING =============== 13907.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13907.2 LDB: ============= START OF LOAD BALANCING ============== 13907.5 LDB: Largest compute 2961 load 0.042217 is 14.0% of average load 0.301756 LDB: Average compute 0.010267 is 3.4% of average load 0.301756 LDB: TIME 13907.5 LOAD: AVG 0.301756 MAX 0.325766 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13907.5 LOAD: AVG 0.301756 MAX 0.325766 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13907.5 LOAD: AVG 0.301756 MAX 0.318244 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13907.5 LDB: =============== DONE WITH MIGRATION ================ 13907.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44106000 433.214 -117.58 273.076 -117.58 174.517 -36.4996 273.076 -36.4996 -9.99984 GPRESSURE: 44106000 424.188 -186.858 223.713 -38.2088 152.543 -96.403 15.3407 -215.967 -35.9274 PRESSAVG: 44106000 8.90947 2.47558 16.4647 2.47558 53.6156 -50.3018 16.4647 -50.3018 -2.25499 GPRESSAVG: 44106000 7.80017 0.757581 15.8033 4.61401 54.0463 -51.8106 18.6589 -49.2239 -2.77614 TIMING: 44106000 CPU: 13909.5, 0.00857014/step Wall: 13909.5, 0.00857014/step, 14.0312 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44106000 1855.1919 10542.8477 6840.8764 86.7675 -67874.5508 -519.1466 0.0000 0.0000 21704.8430 -27363.1709 306.7695 -49068.0139 -27201.2642 309.4297 199.2436 180.2678 311027.6916 20.0900 19.6901 PRESSURE: 44106500 -315.496 -126.858 44.7307 -126.858 -401.423 -466.089 44.7307 -466.089 -404.184 GPRESSURE: 44106500 -199.638 -1.60787 -55.1382 -296.68 -418.305 -370.633 13.7029 -570.705 -466.535 PRESSAVG: 44106500 -31.6075 70.4798 29.7768 70.4798 -3.45491 8.58496 29.7768 8.58496 7.69697 GPRESSAVG: 44106500 -29.6775 69.6911 30.0396 71.4935 -3.09265 8.79816 29.4419 7.68937 8.46715 TIMING: 44106500 CPU: 13913.8, 0.00851371/step Wall: 13913.8, 0.00851371/step, 13.9376 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44106500 1885.6707 10229.3727 6837.7487 96.9253 -67558.8137 -647.0673 0.0000 0.0000 21970.3685 -27185.7951 310.5223 -49156.1637 -27020.2469 311.0608 -373.7010 -361.4924 310847.3874 -9.1218 -8.1010 PRESSURE: 44107000 374.928 92.6562 107.654 92.6562 6.8072 83.9847 107.654 83.9847 267.908 GPRESSURE: 44107000 409.671 47.9964 13.9912 252.094 39.9768 47.1424 108.123 166.211 310.248 PRESSAVG: 44107000 3.50545 49.2945 41.2346 49.2945 31.9541 -47.8733 41.2346 -47.8733 -3.93694 GPRESSAVG: 44107000 2.00931 50.8421 41.6027 49.0225 34.8526 -47.5241 41.682 -46.0117 -4.06655 TIMING: 44107000 CPU: 13918, 0.00849885/step Wall: 13918, 0.00849885/step, 13.9121 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44107000 1869.2816 10342.4797 6876.9720 79.9202 -67878.4290 -562.0099 0.0000 0.0000 22108.3823 -27163.4031 312.4730 -49271.7854 -26985.8106 312.1380 216.5477 253.2987 310152.5879 10.5075 10.9318 LDB: ============= START OF LOAD BALANCING ============== 13920.8 LDB: ============== END OF LOAD BALANCING =============== 13920.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13920.8 LDB: ============= START OF LOAD BALANCING ============== 13921.2 LDB: Largest compute 89 load 0.044012 is 14.6% of average load 0.301439 LDB: Average compute 0.010279 is 3.4% of average load 0.301439 LDB: TIME 13921.2 LOAD: AVG 0.301439 MAX 0.327832 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13921.2 LOAD: AVG 0.301439 MAX 0.327832 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13921.2 LOAD: AVG 0.301439 MAX 0.317266 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13921.2 LDB: =============== DONE WITH MIGRATION ================ 13921.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44107500 457.962 -534.24 -216.865 -534.24 478.619 -64.2533 -216.865 -64.2533 -354.489 GPRESSURE: 44107500 352.026 -446.924 -238.401 -409.248 557.885 -68.8119 -129.113 -263.92 -303.875 PRESSAVG: 44107500 18.8749 34.1144 9.87813 34.1144 1.9694 -36.6414 9.87813 -36.6414 6.1393 GPRESSAVG: 44107500 19.7086 32.124 9.72816 34.6896 2.15642 -37.1173 8.73363 -36.4312 4.6176 TIMING: 44107500 CPU: 13922.3, 0.00854775/step Wall: 13922.3, 0.00854775/step, 13.991 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44107500 1893.7401 10385.6214 6825.3204 91.8126 -67803.9276 -690.5106 0.0000 0.0000 21900.8450 -27397.0986 309.5397 -49297.9436 -27226.7659 310.8963 194.0308 202.0120 310575.8330 8.9945 8.8275 PRESSURE: 44108000 336.008 -75.2861 -218.202 -75.2861 102.631 -118.682 -218.202 -118.682 -239.271 GPRESSURE: 44108000 449.52 -334.94 -290.089 -5.57209 114.701 -117.912 -170.155 -118.082 -286.383 PRESSAVG: 44108000 -24.6633 -39.0234 25.5465 -39.0234 25.5804 -1.38147 25.5465 -1.38147 -34.0455 GPRESSAVG: 44108000 -24.8137 -38.6415 25.0934 -40.108 24.8035 -1.09948 26.2218 -1.86316 -32.5576 TIMING: 44108000 CPU: 13926.5, 0.00848482/step Wall: 13926.5, 0.00848482/step, 13.8868 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44108000 1846.1183 10322.3845 6836.7122 71.9632 -67669.7086 -752.7165 0.0000 0.0000 22045.4346 -27299.8123 311.5833 -49345.2469 -27128.3384 310.4940 66.4562 92.6130 312256.2119 -11.0428 -10.8559 PRESSURE: 44108500 180.54 -232.845 -16.5438 -232.845 -264.958 196.109 -16.5438 196.109 711.642 GPRESSURE: 44108500 354.212 -157.64 -31.0236 -408.883 -260.618 124.347 -251.405 142.879 602.288 PRESSAVG: 44108500 -7.55215 12.6872 92.4435 12.6872 -24.3555 34.4778 92.4435 34.4778 -9.53672 GPRESSAVG: 44108500 -6.26961 12.6196 92.9118 13.4264 -24.87 34.9836 91.6472 32.4524 -10.6836 TIMING: 44108500 CPU: 13930.7, 0.00841912/step Wall: 13930.7, 0.00841911/step, 13.7781 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44108500 1871.3406 10354.9701 6908.1667 85.4467 -67506.6388 -692.7465 0.0000 0.0000 21872.6799 -27106.7813 309.1416 -48979.4612 -26942.8668 310.1985 209.0746 231.9604 311052.3860 -13.8148 -13.9411 LDB: ============= START OF LOAD BALANCING ============== 13934.4 LDB: ============== END OF LOAD BALANCING =============== 13934.4 LDB: =============== DONE WITH MIGRATION ================ 13934.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13934.7 LDB: Largest compute 145 load 0.044010 is 14.6% of average load 0.300511 LDB: Average compute 0.010206 is 3.4% of average load 0.300511 LDB: TIME 13934.7 LOAD: AVG 0.300511 MAX 0.319558 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13934.7 LOAD: AVG 0.300511 MAX 0.319558 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13934.7 LOAD: AVG 0.300511 MAX 0.316875 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13934.7 LDB: =============== DONE WITH MIGRATION ================ 13934.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44109000 448.482 -192.919 241.937 -192.919 165.969 -160.842 241.937 -160.842 58.8906 GPRESSURE: 44109000 441.396 -86.4239 247.237 -262.734 216.846 -56.7534 190.235 -13.2649 31.7455 PRESSAVG: 44109000 -19.196 4.79227 7.98211 4.79227 62.5736 -48.1774 7.98211 -48.1774 -18.6123 GPRESSAVG: 44109000 -19.9364 2.16898 8.20133 5.88483 63.555 -50.1765 7.15077 -46.6453 -20.5112 TIMING: 44109000 CPU: 13935, 0.00845716/step Wall: 13935, 0.00845716/step, 13.8392 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44109000 1887.2100 10334.7496 6867.3898 89.4031 -67597.2217 -565.1958 0.0000 0.0000 21836.2009 -27147.4642 308.6260 -48983.6651 -26966.4377 311.7225 224.4470 229.9958 310768.2746 8.2551 7.7025 PRESSURE: 44109500 -286.27 111.276 171.554 111.276 -129.773 -76.657 171.554 -76.657 -403.909 GPRESSURE: 44109500 -298.181 -52.1927 231.967 105.613 -104.747 -106.536 52.4011 -176.322 -335.279 PRESSAVG: 44109500 -33.6351 -10.8536 43.7081 -10.8536 41.633 44.3692 43.7081 44.3692 -23.429 GPRESSAVG: 44109500 -34.4445 -10.8826 44.3324 -11.9143 41.2797 43.782 44.444 44.4497 -23.9653 TIMING: 44109500 CPU: 13939.2, 0.00846724/step Wall: 13939.2, 0.00846725/step, 13.8545 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44109500 1837.8327 10357.3659 6895.0598 74.0134 -67740.3911 -608.8615 0.0000 0.0000 22027.6217 -27157.3591 311.3315 -49184.9807 -26979.8381 311.1316 -273.3177 -246.0691 311273.2418 -5.1437 -5.7100 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 26.7133 -140.824 535.634 -140.824 -343.06 23.408 535.634 23.408 -442.322 GPRESSURE: 44110000 -53.5688 -203.75 443.999 -114.84 -254.353 99.6667 533.248 65.7668 -405.483 PRESSAVG: 44110000 11.6719 29.4107 72.8321 29.4107 46.6521 -51.2201 72.8321 -51.2201 -14.5967 GPRESSAVG: 44110000 12.3187 29.5796 71.7723 29.6579 47.1127 -51.2507 74.0114 -51.6356 -16.3907 TIMING: 44110000 CPU: 13943.5, 0.00852705/step Wall: 13943.5, 0.00852705/step, 13.9512 hours remaining, 3856.718750 MB of memory 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 1909.9578 10445.3553 6899.4869 76.2719 -67642.1752 -760.5834 0.0000 0.0000 22136.2311 -26935.4556 312.8666 -49071.6867 -26760.3050 312.5882 -252.8896 -237.8019 310425.3176 14.5758 14.3469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44110000 LDB: ============= START OF LOAD BALANCING ============== 13948 LDB: ============== END OF LOAD BALANCING =============== 13948 LDB: =============== DONE WITH MIGRATION ================ 13948 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13948.3 LDB: Largest compute 145 load 0.042408 is 14.0% of average load 0.301901 LDB: Average compute 0.010252 is 3.4% of average load 0.301901 LDB: TIME 13948.4 LOAD: AVG 0.301901 MAX 0.3249 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13948.4 LOAD: AVG 0.301901 MAX 0.3249 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13948.4 LOAD: AVG 0.301901 MAX 0.31842 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13948.4 LDB: =============== DONE WITH MIGRATION ================ 13948.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44110500 -316.042 -99.2141 204.452 -99.2141 -208.997 -41.5622 204.452 -41.5622 -557.835 GPRESSURE: 44110500 -300.259 -44.1897 336.818 -117.377 -109.135 25.9277 274.345 -175.808 -639.66 PRESSAVG: 44110500 20.77 35.1723 26.4316 35.1723 -54.0516 -32.9101 26.4316 -32.9101 -5.06631 GPRESSAVG: 44110500 21.6912 37.3881 28.2888 34.6547 -54.7971 -32.1282 26.6197 -32.2523 -6.43016 TIMING: 44110500 CPU: 13947.7, 0.00856931/step Wall: 13947.7, 0.00856931/step, 14.0191 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44110500 1877.8931 10297.5233 6861.5445 74.0901 -67671.1564 -723.8665 0.0000 0.0000 21761.7008 -27522.2711 307.5731 -49283.9719 -27357.2430 310.7008 -360.9580 -349.6847 310522.7519 -12.7826 -13.1787 PRESSURE: 44111000 -225.694 37.368 -104.358 37.368 -230.869 -118.655 -104.358 -118.655 -548.368 GPRESSURE: 44111000 -209.986 99.3987 -70.3701 43.3214 -142.761 -127.571 -237.868 -89.4001 -579.432 PRESSAVG: 44111000 1.22979 11.1261 -22.1419 11.1261 46.6893 45.4409 -22.1419 45.4409 17.7968 GPRESSAVG: 44111000 0.0300766 12.2433 -24.5619 12.7349 44.9972 45.6135 -22.9979 43.4402 17.224 TIMING: 44111000 CPU: 13952, 0.00846352/step Wall: 13952, 0.00846352/step, 13.8449 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44111000 1912.7419 10408.7907 6854.1762 77.1893 -67601.1219 -841.6957 0.0000 0.0000 21957.2786 -27232.6410 310.3373 -49189.9196 -27061.0619 310.1328 -334.9771 -310.7261 311705.9138 21.9053 20.7504 PRESSURE: 44111500 -237.819 -498.107 181.534 -498.107 220.368 -247.93 181.534 -247.93 -307.609 GPRESSURE: 44111500 -247.015 -385.459 162.438 -280.881 162.925 -229.862 119.507 -516.857 -216.361 PRESSAVG: 44111500 4.33112 -20.9514 19.5795 -20.9514 -70.0272 29.1854 19.5795 29.1854 8.79195 GPRESSAVG: 44111500 7.13559 -22.6653 18.5907 -22.1178 -71.0979 29.5751 21.0303 28.415 8.84996 TIMING: 44111500 CPU: 13956.2, 0.00850221/step Wall: 13956.2, 0.0085022/step, 13.907 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44111500 1927.7451 10454.5958 6805.7534 85.4244 -67617.7150 -728.4199 0.0000 0.0000 22157.0888 -26915.5274 313.1614 -49072.6162 -26746.5446 311.9492 -108.3534 -100.1503 310700.7591 -18.9680 -18.3708 LDB: ============= START OF LOAD BALANCING ============== 13961.6 LDB: ============== END OF LOAD BALANCING =============== 13961.6 LDB: =============== DONE WITH MIGRATION ================ 13961.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13961.9 LDB: Largest compute 145 load 0.041803 is 14.0% of average load 0.299448 LDB: Average compute 0.010253 is 3.4% of average load 0.299448 LDB: TIME 13962 LOAD: AVG 0.299448 MAX 0.330754 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13962 LOAD: AVG 0.299448 MAX 0.330754 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13962 LOAD: AVG 0.299448 MAX 0.315878 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13962 LDB: =============== DONE WITH MIGRATION ================ 13962 Info: useSync: 1 useProxySync: 0 PRESSURE: 44112000 -19.9151 -157.726 145.473 -157.726 89.4275 147.064 145.473 147.064 -106.21 GPRESSURE: 44112000 -103.954 22.1698 94.7803 -56.5249 264.745 119.103 64.6615 102.362 -64.7011 PRESSAVG: 44112000 32.4642 -0.148929 85.322 -0.14893 -70.4301 -7.40589 85.322 -7.40589 35.8296 GPRESSAVG: 44112000 33.8661 0.768988 86.7209 2.80576 -68.6565 -5.33072 85.1751 -6.51543 34.9008 TIMING: 44112000 CPU: 13960.5, 0.00855282/step Wall: 13960.5, 0.00855282/step, 13.9886 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44112000 1845.6638 10273.6219 6832.5717 93.9632 -67680.9813 -740.0904 0.0000 0.0000 21902.9121 -27472.3389 309.5689 -49375.2511 -27295.9596 310.1909 -12.2325 32.0299 308904.9137 -0.7121 0.0368 PRESSURE: 44112500 -66.3826 -50.2076 480.233 -50.2076 -135.53 -213.043 480.233 -213.043 480.636 GPRESSURE: 44112500 131.505 36.8712 266.873 -182.934 -113.922 27.7112 507.079 -144.391 367.966 PRESSAVG: 44112500 46.9553 6.24343 7.14836 6.24343 -74.1008 9.74549 7.14836 9.74549 -28.225 GPRESSAVG: 44112500 46.9891 8.39383 6.4384 7.04421 -72.4659 9.19865 5.58987 7.96508 -28.2975 TIMING: 44112500 CPU: 13964.8, 0.00855934/step Wall: 13964.8, 0.00855934/step, 13.9981 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44112500 1859.1257 10279.6529 6876.1069 92.2872 -67747.8162 -626.7115 0.0000 0.0000 21789.0145 -27478.3404 307.9591 -49267.3550 -27301.1828 308.5377 92.9079 128.5164 310721.3612 -18.4568 -17.9248 PRESSURE: 44113000 -319.405 -235.133 80.9259 -235.133 -895.317 -166.943 80.9259 -166.943 -5.20552 GPRESSURE: 44113000 -460.906 -163.426 -12.4459 -269.827 -704.333 -105.462 5.10327 -118.95 -115.526 PRESSAVG: 44113000 51.9419 8.73852 26.153 8.73852 -81.3355 84.3337 26.153 84.3337 -12.1715 GPRESSAVG: 44113000 52.3578 11.8909 26.6376 7.13381 -81.0622 85.0434 24.448 84.1521 -10.1376 TIMING: 44113000 CPU: 13969.1, 0.00853497/step Wall: 13969.1, 0.00853497/step, 13.957 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44113000 1864.2086 10326.4749 6816.9294 91.1087 -67274.5114 -1090.8610 0.0000 0.0000 21929.2966 -27337.3542 309.9418 -49266.6508 -27173.7734 309.0869 -406.6425 -426.9215 312613.4597 -13.8551 -12.9473 PRESSURE: 44113500 -549.752 -38.0872 168.121 -38.0872 -567.952 -189.587 168.121 -189.587 -446.29 GPRESSURE: 44113500 -457.701 -10.4108 170.565 -121.057 -561.149 -238.102 32.6065 -3.34402 -472.997 PRESSAVG: 44113500 -17.1666 40.4294 -68.074 40.4294 2.64086 85.8357 -68.074 85.8357 -10.7248 GPRESSAVG: 44113500 -18.499 39.4505 -68.1853 38.0947 2.53226 85.8558 -70.7358 86.7369 -11.5443 TIMING: 44113500 CPU: 13973.3, 0.00850692/step Wall: 13973.3, 0.00850692/step, 13.91 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44113500 1871.2311 10432.1817 6851.2993 79.1548 -67466.1462 -870.4194 0.0000 0.0000 21788.1202 -27314.5785 307.9465 -49102.6987 -27151.9515 308.6401 -521.3312 -497.2825 311352.6292 -8.4168 -9.1704 LDB: ============= START OF LOAD BALANCING ============== 13975.3 LDB: ============== END OF LOAD BALANCING =============== 13975.3 LDB: =============== DONE WITH MIGRATION ================ 13975.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13975.6 LDB: Largest compute 145 load 0.046162 is 15.4% of average load 0.299990 LDB: Average compute 0.010247 is 3.4% of average load 0.299990 LDB: TIME 13975.6 LOAD: AVG 0.29999 MAX 0.32662 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13975.6 LOAD: AVG 0.29999 MAX 0.32662 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13975.6 LOAD: AVG 0.29999 MAX 0.316384 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13975.6 LDB: =============== DONE WITH MIGRATION ================ 13975.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44114000 -233.404 -89.0976 -47.4176 -89.0976 -368.297 -154.844 -47.4176 -154.844 -835.237 GPRESSURE: 44114000 -249.304 71.0269 -55.5869 -76.9575 -473.625 -137.262 -11.2318 -176.281 -692.943 PRESSAVG: 44114000 12.9262 9.99991 2.58273 9.99991 -37.0015 60.4491 2.58273 60.4491 6.80384 GPRESSAVG: 44114000 13.0484 10.2961 -0.522884 9.27506 -39.0712 58.6057 1.69764 59.2224 6.91406 TIMING: 44114000 CPU: 13977.6, 0.00853705/step Wall: 13977.6, 0.00853705/step, 13.9581 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44114000 1918.9796 10319.6030 6828.7248 93.4090 -67629.2987 -737.9175 0.0000 0.0000 21916.9908 -27289.5090 309.7679 -49206.4998 -27121.4862 309.1826 -478.9792 -471.9576 310556.5099 -5.7572 -6.3696 PRESSURE: 44114500 -94.2977 71.4776 -60.7709 71.4776 70.7697 103.577 -60.7709 103.577 352.232 GPRESSURE: 44114500 -1.34248 -6.06317 52.658 273.741 121.69 104.23 -255.465 87.9153 251.905 PRESSAVG: 44114500 27.2951 39.4545 -14.3852 39.4545 -5.62016 33.405 -14.3852 33.405 35.3492 GPRESSAVG: 44114500 28.2228 37.1404 -14.5862 40.9583 -4.05496 35.4874 -15.8818 30.7448 35.0176 TIMING: 44114500 CPU: 13981.8, 0.00852101/step Wall: 13981.8, 0.00852101/step, 13.9307 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44114500 1876.6866 10319.5609 6844.4222 81.0968 -68064.7280 -414.4063 0.0000 0.0000 22159.6118 -27197.7559 313.1970 -49357.3677 -27016.4254 310.4838 109.5680 124.0842 310781.9583 19.0080 19.7285 PRESSURE: 44115000 -68.4212 -312.942 -81.9621 -312.942 -316.634 37.8869 -81.9621 37.8869 -405.753 GPRESSURE: 44115000 -8.32003 -256.369 -92.0735 -159.947 -321.421 36.7689 -34.6436 4.81586 -434.37 PRESSAVG: 44115000 -0.151246 19.7304 -26.1852 19.7304 79.847 22.8487 -26.1852 22.8487 5.15027 GPRESSAVG: 44115000 -0.86959 20.576 -24.8501 19.8223 80.9144 23.0978 -26.4596 26.9029 5.65156 TIMING: 44115000 CPU: 13986.1, 0.0085236/step Wall: 13986.1, 0.0085236/step, 13.9337 hours remaining, 3856.718750 MB of memory 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 1892.5395 10302.5507 6886.9664 73.6347 -67646.3738 -639.6017 0.0000 0.0000 21964.1570 -27166.1271 310.4345 -49130.2840 -26997.6445 310.3322 -263.6025 -254.7037 311047.3237 28.2820 28.5655 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44115000 WRITING COORDINATES TO DCD FILE AT STEP 44115000 WRITING COORDINATES TO RESTART FILE AT STEP 44115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44115000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13988.9 LDB: ============== END OF LOAD BALANCING =============== 13988.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13988.9 LDB: ============= START OF LOAD BALANCING ============== 13989.3 LDB: Largest compute 145 load 0.043763 is 14.6% of average load 0.299957 LDB: Average compute 0.010209 is 3.4% of average load 0.299957 LDB: TIME 13989.3 LOAD: AVG 0.299957 MAX 0.323475 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 13989.3 LOAD: AVG 0.299957 MAX 0.323475 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 13989.3 LOAD: AVG 0.299957 MAX 0.316319 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 13989.3 LDB: =============== DONE WITH MIGRATION ================ 13989.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44115500 -11.2127 76.9995 211.223 76.9995 93.1017 255.502 211.223 255.502 -118.628 GPRESSURE: 44115500 -7.99698 172.865 376.78 131.292 108.441 345.358 125.616 274.933 -45.3499 PRESSAVG: 44115500 5.25849 47.7083 66.5753 47.7083 -15.3766 43.8665 66.5753 43.8665 31.3049 GPRESSAVG: 44115500 4.57239 47.2804 68.1632 47.3241 -15.8659 44.9757 65.8001 40.9593 30.0892 TIMING: 44115500 CPU: 13990.4, 0.00852852/step Wall: 13990.4, 0.00852852/step, 13.9406 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44115500 1850.3819 10465.1365 6826.6967 79.6651 -67753.8643 -553.4076 0.0000 0.0000 21927.4056 -27157.9861 309.9151 -49085.3917 -26999.4589 310.3905 -12.2463 18.3647 311513.9334 7.0623 6.2652 PRESSURE: 44116000 -428.936 466.268 -68.615 466.268 -761.294 311.275 -68.615 311.275 287.373 GPRESSURE: 44116000 -482.192 436.571 -122.145 375.522 -738.691 334.384 1.62612 249.685 311.181 PRESSAVG: 44116000 27.6475 8.18688 23.3137 8.18688 -63.258 26.8912 23.3137 26.8912 16.9235 GPRESSAVG: 44116000 27.9851 6.35405 23.3778 7.6095 -65.0569 25.5094 21.4765 26.5007 16.4541 TIMING: 44116000 CPU: 13994.6, 0.00848376/step Wall: 13994.6, 0.00848376/step, 13.8662 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44116000 1907.3937 10314.7393 6893.0025 78.2317 -67449.9845 -848.1837 0.0000 0.0000 22044.7068 -27060.0941 311.5730 -49104.8009 -26898.3682 310.6694 -300.9521 -303.2340 311617.8717 -6.2290 -6.8726 PRESSURE: 44116500 106.723 -100.838 -137.65 -100.838 163.118 176.506 -137.65 176.506 679.963 GPRESSURE: 44116500 117.009 -212.259 -228.998 92.1491 258.079 245.082 -45.0044 29.8685 617.322 PRESSAVG: 44116500 0.274735 7.15653 -0.993616 7.15653 14.178 -37.7107 -0.993616 -37.7107 13.0364 GPRESSAVG: 44116500 1.59263 8.25829 -1.19559 6.90765 14.0566 -38.054 2.12542 -36.9536 13.2415 TIMING: 44116500 CPU: 13998.8, 0.00848434/step Wall: 13998.8, 0.00848434/step, 13.866 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44116500 1896.6454 10365.7936 6852.7653 69.1221 -67898.2717 -535.4109 0.0000 0.0000 22071.4307 -27177.9255 311.9507 -49249.3563 -27001.6722 311.3514 316.6013 330.8035 310801.4792 9.1630 9.6303 LDB: ============= START OF LOAD BALANCING ============== 14002.5 LDB: ============== END OF LOAD BALANCING =============== 14002.5 LDB: =============== DONE WITH MIGRATION ================ 14002.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14002.9 LDB: Largest compute 145 load 0.042973 is 14.3% of average load 0.300977 LDB: Average compute 0.010234 is 3.4% of average load 0.300977 LDB: TIME 14002.9 LOAD: AVG 0.300977 MAX 0.322339 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 14002.9 LOAD: AVG 0.300977 MAX 0.322339 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 14002.9 LOAD: AVG 0.300977 MAX 0.317495 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 14002.9 LDB: =============== DONE WITH MIGRATION ================ 14002.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44117000 400.645 292.361 61.5286 292.361 161.625 1.88882 61.5286 1.88882 -271.143 GPRESSURE: 44117000 242.315 92.7956 -2.78079 419.157 141.113 165.337 -151.905 109.758 -142.361 PRESSAVG: 44117000 112.695 65.052 9.57497 65.052 -68.7277 33.4593 9.57497 33.4593 -4.8747 GPRESSAVG: 44117000 112.711 63.7235 8.81216 65.2236 -68.9521 31.7836 7.73958 33.9714 -5.5544 TIMING: 44117000 CPU: 14003.1, 0.00854668/step Wall: 14003.1, 0.00854668/step, 13.9667 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44117000 1863.5611 10425.9502 6841.8092 92.4846 -67730.7921 -667.8386 0.0000 0.0000 21864.5809 -27310.2447 309.0272 -49174.8256 -27138.4432 311.3231 97.0421 80.3559 311564.5467 13.0309 12.7348 PRESSURE: 44117500 58.9807 -216.543 -356.465 -216.543 -49.2881 341.813 -356.465 341.813 -300.703 GPRESSURE: 44117500 80.8512 9.14273 -319.483 -46.4627 -21.1051 409.867 -171.521 426.684 -261.423 PRESSAVG: 44117500 17.8408 -25.8943 -31.9474 -25.8943 41.8717 89.7643 -31.9474 89.7643 15.5051 GPRESSAVG: 44117500 17.3005 -25.9825 -31.4036 -25.9197 42.8909 89.4464 -31.4559 90.2932 15.5522 TIMING: 44117500 CPU: 14007.4, 0.00854743/step Wall: 14007.4, 0.00854743/step, 13.9667 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44117500 1877.9588 10342.7464 6808.9006 71.7722 -67589.5987 -727.4236 0.0000 0.0000 21916.9479 -27298.6964 309.7673 -49215.6443 -27137.7106 310.4104 -97.0036 -67.2256 310001.8839 25.0725 25.2479 PRESSURE: 44118000 201.398 -49.1285 -176.827 -49.1285 212.902 -427.119 -176.827 -427.119 -347.011 GPRESSURE: 44118000 184.114 -35.1272 -227.172 -83.109 285.006 -322.626 -197.781 -459.924 -345.299 PRESSAVG: 44118000 13.101 -45.3344 -29.3458 -45.3344 5.24468 -65.3359 -29.3458 -65.3359 -22.5065 GPRESSAVG: 44118000 12.878 -44.9714 -29.9895 -46.1252 4.82692 -65.6521 -27.5751 -63.3297 -20.4687 TIMING: 44118000 CPU: 14011.7, 0.00854209/step Wall: 14011.7, 0.00854209/step, 13.9568 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44118000 1862.9578 10262.6305 6833.1669 84.7785 -67757.5580 -557.9743 0.0000 0.0000 21921.0475 -27350.9511 309.8252 -49271.9986 -27170.0448 310.3667 22.4299 41.2736 310683.7445 -1.3869 -0.9213 LDB: ============= START OF LOAD BALANCING ============== 14016.2 LDB: ============== END OF LOAD BALANCING =============== 14016.2 LDB: =============== DONE WITH MIGRATION ================ 14016.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14016.5 LDB: Largest compute 145 load 0.045068 is 15.0% of average load 0.301118 LDB: Average compute 0.010257 is 3.4% of average load 0.301118 LDB: TIME 14016.5 LOAD: AVG 0.301118 MAX 0.329139 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 14016.6 LOAD: AVG 0.301118 MAX 0.329139 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 14016.6 LOAD: AVG 0.301118 MAX 0.31756 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 14016.6 LDB: =============== DONE WITH MIGRATION ================ 14016.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44118500 153.259 337 -457.118 337 138.238 -61.3007 -457.118 -61.3007 428.852 GPRESSURE: 44118500 108.313 73.5144 -211.084 214.715 356.402 6.80386 -377.769 -110.357 308.682 PRESSAVG: 44118500 53.7188 26.1414 -54.5779 26.1414 -7.051 -68.9718 -54.5779 -68.9718 3.82709 GPRESSAVG: 44118500 52.6483 26.0942 -53.7012 25.0279 -6.98299 -67.8264 -53.8458 -69.9191 5.04548 TIMING: 44118500 CPU: 14016, 0.00857784/step Wall: 14016, 0.00857784/step, 14.014 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44118500 1860.2724 10235.5799 6841.2850 85.5461 -67639.9513 -662.0729 0.0000 0.0000 21782.8615 -27496.4793 307.8722 -49279.3407 -27314.7539 309.8444 240.1165 257.7992 310430.5328 16.8316 16.9036 PRESSURE: 44119000 510.504 67.9561 -51.6081 67.9561 289.56 -213.276 -51.6081 -213.276 201.576 GPRESSURE: 44119000 416.725 101.144 -41.7441 -84.8014 366.14 -172.059 -92.5908 -195.177 218.555 PRESSAVG: 44119000 -17.1118 -26.5982 21.4183 -26.5982 13.6243 -14.6907 21.4183 -14.6907 2.74518 GPRESSAVG: 44119000 -16.1475 -25.2683 19.6501 -26.2233 13.9785 -13.5997 22.3288 -15.4076 4.11349 TIMING: 44119000 CPU: 14020.2, 0.00855556/step Wall: 14020.2, 0.00855556/step, 13.9765 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44119000 1881.7096 10413.2633 6890.5525 81.0484 -67812.7297 -618.9025 0.0000 0.0000 22133.4387 -27031.6196 312.8271 -49165.0584 -26850.9430 309.9322 333.8800 333.8066 310448.4135 -0.2474 0.6482 PRESSURE: 44119500 -276.528 36.3959 176.159 36.3959 307.582 98.8068 176.159 98.8068 -287.965 GPRESSURE: 44119500 -163.928 126.31 72.1918 -153.343 300.567 113.353 4.81522 217.615 -272.492 PRESSAVG: 44119500 11.2254 15.128 10.1476 15.128 26.6752 26.9753 10.1476 26.9753 27.1047 GPRESSAVG: 44119500 14.1783 15.5086 9.20876 14.3125 25.4325 26.7227 8.84324 25.8527 27.6806 TIMING: 44119500 CPU: 14024.5, 0.00854574/step Wall: 14024.5, 0.00854574/step, 13.9592 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44119500 1831.5916 10392.5992 6808.3218 80.3706 -67498.5281 -964.4169 0.0000 0.0000 22173.7404 -27176.3213 313.3967 -49350.0617 -26997.6585 311.7907 -85.6371 -45.2844 310339.8510 21.6684 22.4305 LDB: ============= START OF LOAD BALANCING ============== 14029.9 LDB: ============== END OF LOAD BALANCING =============== 14029.9 LDB: =============== DONE WITH MIGRATION ================ 14029.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14030.2 LDB: Largest compute 2942 load 0.042817 is 14.2% of average load 0.301713 LDB: Average compute 0.010240 is 3.4% of average load 0.301713 LDB: TIME 14030.2 LOAD: AVG 0.301713 MAX 0.324893 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 14030.2 LOAD: AVG 0.301713 MAX 0.324893 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 14030.2 LOAD: AVG 0.301713 MAX 0.317608 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 14030.2 LDB: =============== DONE WITH MIGRATION ================ 14030.2 Info: useSync: 1 useProxySync: 0 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 118.954 112.04 273.96 112.04 98.6246 6.54579 273.96 6.54579 228.137 GPRESSURE: 44120000 232.881 -79.7859 341.831 187.077 37.1896 50.1113 202.195 -143.508 190.187 PRESSAVG: 44120000 6.26587 37.6533 27.5135 37.6533 39.3828 -69.4861 27.5135 -69.4861 0.944944 GPRESSAVG: 44120000 5.83992 36.9237 27.9436 39.767 37.7418 -70.4337 26.2033 -70.1933 2.71795 TIMING: 44120000 CPU: 14028.8, 0.00859842/step Wall: 14028.8, 0.00859842/step, 14.0441 hours remaining, 3856.718750 MB of memory 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 1846.6851 10257.6173 6863.2683 77.4434 -67898.4458 -653.5900 0.0000 0.0000 22004.0515 -27502.9700 310.9984 -49507.0216 -27327.4073 309.6576 148.5719 153.4192 309938.2917 15.5312 15.4332 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44120000 PRESSURE: 44120500 603.724 -248.669 137.482 -248.669 -366.77 180.117 137.482 180.117 133.654 GPRESSURE: 44120500 662.547 -56.5473 168.635 -471.809 -341.886 61.2243 233.498 334.306 105.719 PRESSAVG: 44120500 3.94734 4.54185 -18.2019 4.54185 35.4804 10.4669 -18.2019 10.4669 -14.5464 GPRESSAVG: 44120500 3.05498 4.72896 -19.8117 5.55321 35.5679 9.43926 -16.8609 12.0307 -14.5973 TIMING: 44120500 CPU: 14033.1, 0.00852005/step Wall: 14033.1, 0.00852005/step, 13.9149 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44120500 1847.7423 10387.0827 6830.5344 76.2191 -67850.8250 -577.8809 0.0000 0.0000 21916.1438 -27370.9836 309.7559 -49287.1274 -27199.3090 309.7304 123.5358 142.1267 311056.7207 8.2938 8.0085 PRESSURE: 44121000 589.285 -72.2778 -357.393 -72.2778 400.374 -8.43578 -357.393 -8.43578 -45.1366 GPRESSURE: 44121000 731.427 5.61699 -206.335 -77.7888 347.235 177.649 -397.169 151.835 -79.9735 PRESSAVG: 44121000 36.2395 -5.27692 79.4502 -5.27692 12.8302 13.9159 79.4502 13.9159 -7.50614 GPRESSAVG: 44121000 36.1082 -4.09564 78.9224 -6.56233 15.48 16.4187 79.0967 14.3195 -6.72237 TIMING: 44121000 CPU: 14037.3, 0.00851576/step Wall: 14037.3, 0.00851576/step, 13.9067 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44121000 1856.5429 10330.9066 6877.7414 83.0718 -67900.3869 -412.2221 0.0000 0.0000 22131.0179 -27033.3283 312.7929 -49164.3462 -26865.4961 310.5471 314.8407 332.8963 311327.1475 13.8545 14.9553 PRESSURE: 44121500 -215.302 -402.698 434.539 -402.698 30.4114 57.7693 434.539 57.7693 580.275 GPRESSURE: 44121500 -147.112 -220.754 312.839 -297.36 120.849 238.102 394.803 -28.7795 419.566 PRESSAVG: 44121500 62.7045 -39.49 -5.6169 -39.49 15.5332 38.3705 -5.6169 38.3705 -2.61547 GPRESSAVG: 44121500 61.8415 -40.1834 -7.463 -38.1423 14.4426 37.8784 -5.75136 36.3522 -3.04473 TIMING: 44121500 CPU: 14041.6, 0.00848899/step Wall: 14041.6, 0.00848899/step, 13.8618 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44121500 1841.6968 10375.1496 6868.7291 85.6518 -67830.0431 -627.2822 0.0000 0.0000 22039.9409 -27246.1571 311.5056 -49286.0980 -27070.3625 311.2255 131.7951 131.1010 310898.1605 25.2074 24.4131 LDB: ============= START OF LOAD BALANCING ============== 14043.5 LDB: ============== END OF LOAD BALANCING =============== 14043.5 LDB: =============== DONE WITH MIGRATION ================ 14043.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14043.9 LDB: Largest compute 145 load 0.042344 is 14.1% of average load 0.300736 LDB: Average compute 0.010283 is 3.4% of average load 0.300736 LDB: TIME 14043.9 LOAD: AVG 0.300736 MAX 0.326397 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 14043.9 LOAD: AVG 0.300736 MAX 0.326397 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 14043.9 LOAD: AVG 0.300736 MAX 0.316965 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 14043.9 LDB: =============== DONE WITH MIGRATION ================ 14043.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44122000 -148.896 153.095 -148.643 153.095 -3.48946 191.712 -148.643 191.712 560.397 GPRESSURE: 44122000 -47.2728 106.228 -47.8876 335.699 166.791 184.827 108.084 195.858 323.852 PRESSAVG: 44122000 -7.47269 35.9574 -16.5597 35.9574 30.5888 2.39927 -16.5597 2.39927 -4.907 GPRESSAVG: 44122000 -7.773 35.9618 -15.6287 36.0645 30.3364 3.52715 -16.0708 2.99582 -6.79854 TIMING: 44122000 CPU: 14045.8, 0.00845356/step Wall: 14045.8, 0.00845356/step, 13.8028 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44122000 1859.3399 10388.7427 6897.2451 76.2859 -67368.5203 -730.3031 0.0000 0.0000 21764.2301 -27112.9798 307.6088 -48877.2099 -26949.0287 310.5250 136.0038 147.7901 311604.5361 6.0697 5.2549 PRESSURE: 44122500 -39.6244 240.424 45.9221 240.424 709.271 126.139 45.9221 126.139 455.304 GPRESSURE: 44122500 55.2138 331.838 66.2481 421.305 694.876 245.438 105.622 -64.1635 379.623 PRESSAVG: 44122500 50.1781 82.1823 -6.76578 82.1823 -47.4432 18.9657 -6.76578 18.9657 -24.0767 GPRESSAVG: 44122500 51.4606 82.5406 -6.87891 83.5474 -47.0875 19.2669 -7.14711 21.9382 -23.2825 TIMING: 44122500 CPU: 14050, 0.00849439/step Wall: 14050, 0.0084944/step, 13.8683 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44122500 1888.8461 10408.8014 6829.0826 76.0136 -67624.9603 -716.2113 0.0000 0.0000 22073.3388 -27065.0891 311.9777 -49138.4279 -26896.1234 311.2404 374.9833 376.5710 311431.6212 -7.1139 -6.3032 PRESSURE: 44123000 -667.242 -113.048 -249.842 -113.048 -323.414 -113.344 -249.842 -113.344 -884.053 GPRESSURE: 44123000 -669.557 -114.1 -176.668 -75.2024 -384.835 -104.112 -297.568 -46.3245 -843.033 PRESSAVG: 44123000 30.8672 62.8422 -7.2635 62.8422 -63.254 22.7035 -7.2635 22.7035 5.26756 GPRESSAVG: 44123000 31.7416 63.9004 -6.75332 61.2555 -64.1271 18.9168 -7.20061 21.7523 5.85486 TIMING: 44123000 CPU: 14054.3, 0.00852584/step Wall: 14054.3, 0.00852584/step, 13.9184 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44123000 1894.8793 10350.6177 6862.6261 84.7086 -67604.3237 -757.2818 0.0000 0.0000 22019.7529 -27149.0211 311.2203 -49168.7739 -26971.2315 311.5044 -624.9030 -632.4751 310512.6983 -9.0397 -8.8435 LDB: ============= START OF LOAD BALANCING ============== 14057.1 LDB: ============== END OF LOAD BALANCING =============== 14057.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14057.1 LDB: ============= START OF LOAD BALANCING ============== 14057.5 LDB: Largest compute 2882 load 0.043875 is 14.6% of average load 0.300244 LDB: Average compute 0.010259 is 3.4% of average load 0.300244 LDB: TIME 14057.5 LOAD: AVG 0.300244 MAX 0.326863 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 14057.5 LOAD: AVG 0.300244 MAX 0.326863 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 14057.5 LOAD: AVG 0.300244 MAX 0.316448 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 14057.5 LDB: =============== DONE WITH MIGRATION ================ 14057.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44123500 -293.521 201.643 -291.201 201.643 494.571 58.746 -291.201 58.746 574.891 GPRESSURE: 44123500 -270.565 222.808 -64.9834 85.6823 576.566 154.095 -293.001 66.5838 531.894 PRESSAVG: 44123500 70.7642 52.8541 3.43316 52.8541 -51.0948 -8.49245 3.43316 -8.49245 5.16373 GPRESSAVG: 44123500 71.1826 50.4735 1.03773 52.3042 -50.9719 -5.8204 4.52878 -10.2413 5.05543 TIMING: 44123500 CPU: 14058.6, 0.00852946/step Wall: 14058.6, 0.00852946/step, 13.9232 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44123500 1857.3312 10362.9841 6925.4071 83.2576 -67956.4708 -508.6327 0.0000 0.0000 22062.5452 -27173.5784 311.8251 -49236.1235 -26995.0643 311.5666 258.6471 279.2980 309791.4883 8.2777 8.4220 PRESSURE: 44124000 8.80111 353.403 -281.773 353.403 -199.901 94.0362 -281.773 94.0362 474.566 GPRESSURE: 44124000 -14.3829 156.638 -285.384 355.087 -28.9498 62.6809 71.9426 -99.101 324.488 PRESSAVG: 44124000 16.7114 30.1358 41.1357 30.1358 31.3829 -86.8957 41.1357 -86.8957 -25.2166 GPRESSAVG: 44124000 17.5913 29.2675 41.1175 30.7369 30.7228 -89.0097 39.4099 -86.104 -24.3953 TIMING: 44124000 CPU: 14062.8, 0.00850138/step Wall: 14062.8, 0.00850137/step, 13.8761 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44124000 1833.1362 10247.5212 6838.6640 70.7736 -67975.7059 -525.6544 0.0000 0.0000 21978.9208 -27532.3444 310.6432 -49511.2652 -27361.6227 310.2558 94.4885 93.7183 312194.9304 7.6259 7.9729 PRESSURE: 44124500 39.8204 -149.259 58.0787 -149.259 600.502 6.12306 58.0787 6.12306 728.218 GPRESSURE: 44124500 21.2851 -330.654 -42.0166 -42.1183 587.986 81.3846 248.77 156.035 734.725 PRESSAVG: 44124500 13.479 -9.17929 98.9433 -9.17929 34.0702 -55.0993 98.9433 -55.0993 5.14003 GPRESSAVG: 44124500 13.5629 -7.53741 98.2288 -12.6889 32.4473 -54.8256 97.2553 -55.1359 6.70844 TIMING: 44124500 CPU: 14067, 0.00846787/step Wall: 14067, 0.00846787/step, 13.8203 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44124500 1829.3509 10334.7086 6896.8384 69.7928 -67776.6996 -665.5848 0.0000 0.0000 21826.0282 -27485.5656 308.4823 -49311.5938 -27319.2142 309.3732 456.1800 447.9989 310762.4752 17.5631 17.5729 LDB: ============= START OF LOAD BALANCING ============== 14070.7 LDB: ============== END OF LOAD BALANCING =============== 14070.7 LDB: =============== DONE WITH MIGRATION ================ 14070.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14071.1 LDB: Largest compute 2882 load 0.042863 is 14.3% of average load 0.300033 LDB: Average compute 0.010257 is 3.4% of average load 0.300033 LDB: TIME 14071.1 LOAD: AVG 0.300033 MAX 0.332598 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 14071.1 LOAD: AVG 0.300033 MAX 0.332598 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 14071.1 LOAD: AVG 0.300033 MAX 0.3163 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 14071.1 LDB: =============== DONE WITH MIGRATION ================ 14071.1 Info: useSync: 1 useProxySync: 0 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 91.0084 -213.948 -18.7319 -213.948 201.536 -196.098 -18.7319 -196.098 -256.466 GPRESSURE: 44125000 22.9679 -34.235 6.53918 -207.449 190.95 -98.397 -11.904 -108.447 -132.533 PRESSAVG: 44125000 81.3977 -9.48111 44.2177 -9.48111 -33.1524 -60.6258 44.2177 -60.6258 25.8009 GPRESSAVG: 44125000 81.4301 -9.96322 45.7958 -9.1678 -33.9144 -59.0065 45.691 -56.0523 25.7183 TIMING: 44125000 CPU: 14071.3, 0.0085595/step Wall: 14071.3, 0.0085595/step, 13.9686 hours remaining, 3856.718750 MB of memory 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 1855.9253 10373.8818 6883.1643 83.3564 -67623.4714 -760.3014 0.0000 0.0000 22128.9748 -27058.4701 312.7640 -49187.4449 -26882.2880 310.1811 12.0262 27.1283 310926.3364 24.6821 24.4113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44125000 PRESSURE: 44125500 93.7103 -776.436 18.8784 -776.436 320.274 -296.272 18.8784 -296.272 -502.262 GPRESSURE: 44125500 247.168 -787.714 -20.5697 -571.874 241.853 -367.867 -31.4846 -268.662 -522.301 PRESSAVG: 44125500 45.321 -81.9843 -0.809089 -81.9843 9.04797 -12.1667 -0.809089 -12.1667 -35.7295 GPRESSAVG: 44125500 46.5686 -82.8094 -0.258477 -83.111 9.02205 -13.6446 -4.82128 -12.4415 -36.9366 TIMING: 44125500 CPU: 14075.6, 0.00847225/step Wall: 14075.6, 0.00847225/step, 13.8251 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44125500 1849.9043 10272.4138 6892.9933 86.8519 -67680.9772 -679.9482 0.0000 0.0000 22211.7221 -27047.0400 313.9335 -49258.7621 -26866.4366 311.6054 -29.4259 -11.0933 310944.5700 6.2131 6.2180 PRESSURE: 44126000 -52.2821 37.9898 499.786 37.9898 416.274 41.2565 499.786 41.2565 -154.422 GPRESSURE: 44126000 -0.12092 169.966 593.512 -1.51908 471.934 297.66 249.852 50.09 -179.468 PRESSAVG: 44126000 -18.467 -38.0848 28.7641 -38.0848 -26.491 -17.391 28.7641 -17.391 -0.893847 GPRESSAVG: 44126000 -17.8551 -38.0732 28.9888 -39.9928 -25.9837 -16.5923 28.8569 -18.7044 1.19459 TIMING: 44126000 CPU: 14079.8, 0.00852855/step Wall: 14079.8, 0.00852855/step, 13.9158 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44126000 1861.6007 10320.5675 6824.6819 85.3795 -67736.1681 -484.8831 0.0000 0.0000 21829.9868 -27298.8347 308.5382 -49128.8215 -27127.9004 310.8140 69.8567 97.4483 312336.4127 -15.2839 -14.2147 LDB: ============= START OF LOAD BALANCING ============== 14084.4 LDB: ============== END OF LOAD BALANCING =============== 14084.4 LDB: =============== DONE WITH MIGRATION ================ 14084.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14084.7 LDB: Largest compute 145 load 0.044480 is 14.8% of average load 0.300066 LDB: Average compute 0.010250 is 3.4% of average load 0.300066 LDB: TIME 14084.7 LOAD: AVG 0.300066 MAX 0.335492 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 14084.7 LOAD: AVG 0.300066 MAX 0.335492 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 14084.7 LOAD: AVG 0.300066 MAX 0.316201 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 14084.7 LDB: =============== DONE WITH MIGRATION ================ 14084.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44126500 -40.258 -45.2746 -67.6134 -45.2746 44.4082 124.289 -67.6134 124.289 136.18 GPRESSURE: 44126500 -63.3685 -89.3869 120.14 -71.5428 78.122 176.577 -259.503 170.829 220.898 PRESSAVG: 44126500 3.58234 -1.61461 -13.7853 -1.61461 -14.3825 5.38881 -13.7853 5.38881 38.1702 GPRESSAVG: 44126500 3.92489 -2.09423 -14.7649 -2.40578 -11.6534 3.7302 -13.8549 7.76104 38.2918 TIMING: 44126500 CPU: 14084.1, 0.00858282/step Wall: 14084.1, 0.00858283/step, 14.0031 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44126500 1864.5156 10294.9505 6866.1281 77.5557 -67708.4172 -644.9743 0.0000 0.0000 21957.7338 -27292.5078 310.3438 -49250.2415 -27123.0542 310.1197 46.7769 78.5504 311712.5431 9.1234 10.1878 PRESSURE: 44127000 -177.288 -303.378 6.52964 -303.378 -715.91 265.39 6.52964 265.39 -474.032 GPRESSURE: 44127000 -308.726 -260.164 145.772 -312.334 -666.851 205.685 24.9131 107.862 -335.712 PRESSAVG: 44127000 20.3007 -6.83904 65.664 -6.83904 -17.4044 32.548 65.664 32.548 -0.443423 GPRESSAVG: 44127000 20.7192 -6.45334 66.5567 -6.41747 -18.5098 32.7405 65.6482 30.9254 -0.701653 TIMING: 44127000 CPU: 14088.4, 0.00846156/step Wall: 14088.4, 0.00846156/step, 13.8041 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44127000 1955.7676 10360.3586 6844.6258 79.0859 -67631.2306 -823.2200 0.0000 0.0000 21963.4825 -27251.1302 310.4250 -49214.6127 -27081.8746 310.0470 -455.7435 -437.0965 311107.3833 0.8176 0.5026 PRESSURE: 44127500 -82.0267 46.7908 -135.745 46.7908 660.377 -120.4 -135.745 -120.4 163.589 GPRESSURE: 44127500 -101.487 -44.6932 -32.5019 12.9825 701.338 -223.456 -163.265 -273.334 174.181 PRESSAVG: 44127500 9.04586 -36.3979 71.7672 -36.3979 -0.89534 -78.2775 71.7672 -78.2775 10.109 GPRESSAVG: 44127500 9.8046 -35.142 72.9918 -37.9792 -1.11583 -77.9754 72.5005 -75.4431 11.8195 TIMING: 44127500 CPU: 14092.6, 0.00851255/step Wall: 14092.6, 0.00851255/step, 13.8861 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44127500 1832.2925 10363.1067 6876.2896 82.4595 -67727.6399 -595.8650 0.0000 0.0000 21843.4858 -27325.8708 308.7290 -49169.3566 -27146.2542 310.9168 247.3130 258.0108 310538.5510 6.0865 6.8361 LDB: ============= START OF LOAD BALANCING ============== 14098 LDB: ============== END OF LOAD BALANCING =============== 14098 LDB: =============== DONE WITH MIGRATION ================ 14098 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14098.3 LDB: Largest compute 2942 load 0.043969 is 14.6% of average load 0.301728 LDB: Average compute 0.010266 is 3.4% of average load 0.301728 LDB: TIME 14098.3 LOAD: AVG 0.301728 MAX 0.323878 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 14098.3 LOAD: AVG 0.301728 MAX 0.323878 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 14098.3 LOAD: AVG 0.301728 MAX 0.317918 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 14098.3 LDB: =============== DONE WITH MIGRATION ================ 14098.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44128000 279.563 -170.483 -308.121 -170.483 364.509 94.7949 -308.121 94.7949 130.358 GPRESSURE: 44128000 227.981 -176.215 -360.718 86.2428 387.089 55.5266 -69.6181 -9.06779 158.773 PRESSAVG: 44128000 35.9075 -4.8524 5.27099 -4.8524 -25.9451 20.8968 5.27099 20.8968 0.220767 GPRESSAVG: 44128000 35.5786 -6.08873 4.22196 -3.8687 -25.0535 21.3001 4.47512 19.4132 0.536243 TIMING: 44128000 CPU: 14096.9, 0.00854654/step Wall: 14096.9, 0.00854654/step, 13.9404 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44128000 1820.7921 10285.3405 6842.5215 90.8906 -68324.1656 -382.8267 0.0000 0.0000 21846.7977 -27820.6498 308.7758 -49667.4475 -27650.2790 308.5923 258.1437 257.9475 308890.2037 3.3944 3.6871 PRESSURE: 44128500 -153.869 115.197 76.3169 115.197 -699.744 -396.432 76.3169 -396.432 -953.743 GPRESSURE: 44128500 39.9971 128.312 91.1211 50.2416 -727.889 -314.143 -162.238 -318.951 -1024.22 PRESSAVG: 44128500 -32.4648 -16.8309 7.30967 -16.8309 29.8868 5.79561 7.30967 5.79561 8.05459 GPRESSAVG: 44128500 -35.0582 -14.1527 7.229 -15.9318 29.5779 6.42902 6.21057 7.56558 8.83672 TIMING: 44128500 CPU: 14101.1, 0.00851592/step Wall: 14101.1, 0.00851592/step, 13.8892 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44128500 1879.9874 10391.2209 6844.7206 85.8494 -67705.1824 -828.0756 0.0000 0.0000 21838.9835 -27492.4962 308.6654 -49331.4797 -27319.6519 308.4877 -602.4520 -570.7043 309964.5832 1.8255 1.1188 PRESSURE: 44129000 512.145 -178.175 58.3171 -178.175 458.723 -26.7015 58.3171 -26.7015 409.364 GPRESSURE: 44129000 284.904 29.4994 45.9989 -189.304 675.912 55.6753 91.9585 -219.86 422.701 PRESSAVG: 44129000 11.4073 55.9315 -52.5172 55.9315 -22.442 27.2601 -52.5172 27.2601 -10.2395 GPRESSAVG: 44129000 11.806 55.0999 -54.0476 55.4171 -21.2026 25.3609 -51.574 26.4453 -9.00759 TIMING: 44129000 CPU: 14105.4, 0.00853458/step Wall: 14105.4, 0.00853458/step, 13.9185 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44129000 1837.3994 10450.8143 6819.8032 86.4194 -67884.5880 -370.5509 0.0000 0.0000 21993.3037 -27067.3989 310.8465 -49060.7025 -26885.2935 309.3322 460.0773 461.1720 310602.3394 -7.0914 -6.1347 PRESSURE: 44129500 420.505 -205.388 272.418 -205.388 -34.1739 127.107 272.418 127.107 -690.485 GPRESSURE: 44129500 579.83 -24.7538 214.431 -411.09 -63.6543 251.128 343.957 86.8498 -733.62 PRESSAVG: 44129500 67.0305 21.1886 48.1037 21.1886 -37.4819 38.6283 48.1037 38.6283 -17.8541 GPRESSAVG: 44129500 67.2776 21.0667 49.487 21.8757 -36.8547 39.5952 49.5017 38.5167 -18.2069 TIMING: 44129500 CPU: 14109.6, 0.00844739/step Wall: 14109.6, 0.00844739/step, 13.7751 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44129500 1889.8272 10494.9578 6839.3689 92.3115 -68125.1308 -548.5977 0.0000 0.0000 22018.6733 -27338.5898 311.2051 -49357.2632 -27165.3115 310.7243 -101.3846 -72.4813 310974.4590 3.8982 4.0720 LDB: ============= START OF LOAD BALANCING ============== 14111.6 LDB: ============== END OF LOAD BALANCING =============== 14111.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14111.6 LDB: ============= START OF LOAD BALANCING ============== 14111.9 LDB: Largest compute 2942 load 0.049149 is 16.4% of average load 0.299387 LDB: Average compute 0.010248 is 3.4% of average load 0.299387 LDB: TIME 14111.9 LOAD: AVG 0.299387 MAX 0.327579 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 14111.9 LOAD: AVG 0.299387 MAX 0.327579 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 14112 LOAD: AVG 0.299387 MAX 0.315737 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 14112 LDB: =============== DONE WITH MIGRATION ================ 14112 Info: useSync: 1 useProxySync: 0 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 126.868 523.545 -24.4362 523.545 88.158 -102.418 -24.4362 -102.418 354.221 GPRESSURE: 44130000 152.068 501.482 -69.9255 459.532 152.733 -62.3988 -24.5758 -81.8943 274.665 PRESSAVG: 44130000 84.0021 0.464633 32.1574 0.464633 -40.1688 -34.1202 32.1574 -34.1202 12.6063 GPRESSAVG: 44130000 82.1904 -0.815678 33.1829 2.6969 -38.5221 -35.2884 33.0369 -34.8981 9.92448 TIMING: 44130000 CPU: 14113.9, 0.0085079/step Wall: 14113.9, 0.0085079/step, 13.8726 hours remaining, 3856.718750 MB of memory 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 1866.5892 10377.9168 6856.6796 73.7765 -67846.7420 -639.5676 0.0000 0.0000 22102.0834 -27209.2641 312.3839 -49311.3475 -27037.9113 310.1118 189.7490 193.1552 311199.4573 18.8132 17.8643 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44130000 PRESSURE: 44130500 250.907 -275.757 -161.444 -275.757 132.506 99.8629 -161.444 99.8629 -643.147 GPRESSURE: 44130500 300.317 -121.742 -133.803 -327.234 -24.2377 128.075 -172.29 -178.259 -556.065 PRESSAVG: 44130500 36.6021 6.14364 60.0906 6.14364 -27.0154 -16.6058 60.0906 -16.6058 21.6488 GPRESSAVG: 44130500 38.7725 4.42 58.2772 6.60311 -27.118 -16.338 59.9676 -18.1193 21.5426 TIMING: 44130500 CPU: 14118.2, 0.00854145/step Wall: 14118.2, 0.00854145/step, 13.9261 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44130500 1887.8529 10364.8026 6884.7146 93.1521 -67731.7165 -682.0275 0.0000 0.0000 22053.0247 -27130.1970 311.6906 -49183.2218 -26963.1081 310.2993 -86.5780 -93.3287 310701.7007 10.4118 11.0657 PRESSURE: 44131000 89.6873 51.0942 -109.932 51.0942 459.156 -154.186 -109.932 -154.186 210.963 GPRESSURE: 44131000 243.09 -13.832 -61.844 -27.0652 392.652 -114.442 -66.6501 -48.6063 172.207 PRESSAVG: 44131000 -38.749 0.0910222 27.0066 0.0910221 3.70743 61.52 27.0066 61.52 6.14037 GPRESSAVG: 44131000 -38.719 1.87614 28.3252 0.626387 5.17768 63.0688 24.1333 61.7433 6.44035 TIMING: 44131000 CPU: 14122.5, 0.00862262/step Wall: 14122.5, 0.00862262/step, 14.0573 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44131000 1856.8503 10305.2354 6923.8545 81.8454 -67586.4200 -738.4632 0.0000 0.0000 21836.1124 -27320.9852 308.6248 -49157.0976 -27165.6232 311.1493 253.2687 269.3163 309936.2326 -9.6337 -9.0337 LDB: ============= START OF LOAD BALANCING ============== 14125.3 LDB: ============== END OF LOAD BALANCING =============== 14125.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14125.3 LDB: ============= START OF LOAD BALANCING ============== 14125.6 LDB: Largest compute 3238 load 0.043468 is 14.4% of average load 0.301372 LDB: Average compute 0.010286 is 3.4% of average load 0.301372 LDB: TIME 14125.6 LOAD: AVG 0.301372 MAX 0.326029 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 14125.6 LOAD: AVG 0.301372 MAX 0.326029 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 14125.6 LOAD: AVG 0.301372 MAX 0.317668 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 14125.7 LDB: =============== DONE WITH MIGRATION ================ 14125.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44131500 -114.063 -498.905 204.26 -498.905 -295.643 334.221 204.26 334.221 190.695 GPRESSURE: 44131500 -197.311 -339.876 378.84 -386.066 -156.123 271.359 360.198 549.236 111.865 PRESSAVG: 44131500 68.0467 -0.781597 21.7431 -0.781597 -67.0503 3.46942 21.7431 3.46942 -4.98503 GPRESSAVG: 44131500 66.9275 -2.4301 20.2712 -1.1599 -63.704 1.80026 20.7342 2.56122 -5.47632 TIMING: 44131500 CPU: 14126.7, 0.00856123/step Wall: 14126.7, 0.00856122/step, 13.956 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44131500 1872.4843 10469.1171 6853.6520 88.1200 -67510.3791 -864.8102 0.0000 0.0000 22075.8474 -27015.9684 312.0131 -49091.8158 -26845.3780 310.9431 -73.0037 -80.5231 310060.2499 -1.3295 -0.7509 PRESSURE: 44132000 -609.397 30.1734 -312.632 30.1734 411.45 -36.8087 -312.632 -36.8087 344.705 GPRESSURE: 44132000 -400.571 26.3242 -206.274 142.893 209.709 -111.213 -220.923 71.125 368.321 PRESSAVG: 44132000 -26.7694 21.6525 -98.4723 21.6525 7.57008 20.5037 -98.4723 20.5037 26.9024 GPRESSAVG: 44132000 -26.8805 21.7158 -97.6499 21.6412 5.70429 21.0306 -96.9879 20.6468 27.9844 TIMING: 44132000 CPU: 14131, 0.0085644/step Wall: 14131, 0.0085644/step, 13.96 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44132000 1841.3643 10403.8239 6916.9439 84.2793 -67649.4517 -804.2719 0.0000 0.0000 21935.6081 -27271.7040 310.0310 -49207.3121 -27096.7915 311.4758 48.9190 59.1529 310834.3231 2.5677 2.2694 PRESSURE: 44132500 711.919 -128.489 317.393 -128.489 195.93 -245.049 317.393 -245.049 408.185 GPRESSURE: 44132500 672.31 -219.787 155.922 55.5129 207.251 -167.185 152.748 -122.559 483.744 PRESSAVG: 44132500 -10.8965 45.7397 -24.2596 45.7397 -7.36572 -67.7054 -24.2596 -67.7054 15.515 GPRESSAVG: 44132500 -11.9852 45.9732 -25.0972 43.69 -6.45371 -66.931 -24.5372 -68.0375 15.9053 TIMING: 44132500 CPU: 14135.3, 0.00851882/step Wall: 14135.3, 0.00851882/step, 13.8845 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44132500 1797.2025 10372.3367 6864.1446 88.0935 -67854.5494 -538.7249 0.0000 0.0000 21901.8059 -27369.6909 309.5533 -49271.4969 -27205.6686 309.6361 438.6780 454.4351 310160.7089 -0.9157 -0.8445 LDB: ============= START OF LOAD BALANCING ============== 14139 LDB: ============== END OF LOAD BALANCING =============== 14139 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14139 LDB: ============= START OF LOAD BALANCING ============== 14139.3 LDB: Largest compute 145 load 0.043188 is 14.3% of average load 0.301579 LDB: Average compute 0.010278 is 3.4% of average load 0.301579 LDB: TIME 14139.3 LOAD: AVG 0.301579 MAX 0.327217 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 14139.3 LOAD: AVG 0.301579 MAX 0.327217 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 14139.3 LOAD: AVG 0.301579 MAX 0.318031 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 14139.3 LDB: =============== DONE WITH MIGRATION ================ 14139.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44133000 401.854 -7.34446 -556.631 -7.34446 470.203 29.5252 -556.631 29.5252 -519.314 GPRESSURE: 44133000 431.375 59.933 -537.867 -148.264 587.558 95.6163 -547.269 165.852 -537.735 PRESSAVG: 44133000 20.6347 24.2162 45.8914 24.2162 -16.6736 -10.2217 45.8914 -10.2217 -13.241 GPRESSAVG: 44133000 21.0196 22.6436 46.5091 24.9003 -17.4705 -12.0195 45.0824 -10.2266 -14.0899 TIMING: 44133000 CPU: 14139.6, 0.00859013/step Wall: 14139.6, 0.00859013/step, 13.9995 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44133000 1868.1388 10126.6510 6899.7893 76.7203 -67674.6541 -651.3963 0.0000 0.0000 21985.8461 -27368.9049 310.7411 -49354.7509 -27196.7635 309.3641 117.5809 160.3993 310286.4150 -3.0933 -3.5136 PRESSURE: 44133500 292.882 -40.802 115.672 -40.802 464.253 269.974 115.672 269.974 234.198 GPRESSURE: 44133500 293.125 -58.7027 248.154 -68.9619 542.422 314.045 12.045 476.612 176.521 PRESSAVG: 44133500 36.104 -21.0367 1.03732 -21.0367 -16.2185 47.2283 1.03732 47.2283 -19.9403 GPRESSAVG: 44133500 34.8037 -21.5747 0.00649651 -20.0304 -17.187 47.1995 1.42549 46.1203 -19.1652 TIMING: 44133500 CPU: 14143.9, 0.00856948/step Wall: 14143.9, 0.00856948/step, 13.9647 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44133500 1783.7496 10381.4075 6882.8135 94.3681 -67966.5875 -520.2678 0.0000 0.0000 21974.3029 -27370.2138 310.5779 -49344.5167 -27201.0516 309.8224 330.4444 337.3560 309407.5449 -0.0183 -0.5162 PRESSURE: 44134000 -914.702 129.36 -59.2463 129.36 -1107.17 -576.052 -59.2463 -576.052 -855.42 GPRESSURE: 44134000 -1174.72 33.2842 -107.269 228.596 -907.696 -574.285 -31.3164 -452.969 -738.059 PRESSAVG: 44134000 -9.01076 38.6257 15.4391 38.6257 -15.8529 16.6237 15.4391 16.6237 -31.263 GPRESSAVG: 44134000 -9.93827 39.2103 14.3515 39.7741 -16.222 17.5044 14.846 14.2309 -29.1076 TIMING: 44134000 CPU: 14148.2, 0.00859107/step Wall: 14148.2, 0.00859107/step, 13.9987 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44134000 1902.6937 10375.3045 6823.4988 97.2957 -67706.9357 -725.9134 0.0000 0.0000 21902.6396 -27331.4168 309.5651 -49234.0565 -27165.0584 309.4377 -959.0969 -940.1593 311852.4191 -18.7089 -18.4226 LDB: ============= START OF LOAD BALANCING ============== 14152.7 LDB: ============== END OF LOAD BALANCING =============== 14152.7 LDB: =============== DONE WITH MIGRATION ================ 14152.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14153 LDB: Largest compute 145 load 0.041976 is 13.9% of average load 0.302148 LDB: Average compute 0.010273 is 3.4% of average load 0.302148 LDB: TIME 14153 LOAD: AVG 0.302148 MAX 0.326574 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 14153 LOAD: AVG 0.302148 MAX 0.326574 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 14153 LOAD: AVG 0.302148 MAX 0.318761 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 14153 LDB: =============== DONE WITH MIGRATION ================ 14153 Info: useSync: 1 useProxySync: 0 PRESSURE: 44134500 61.5517 -189.508 -138.02 -189.508 99.6773 124.779 -138.02 124.779 268.429 GPRESSURE: 44134500 116.311 -132.908 46.0848 -49.2438 193.612 161.154 -221.552 151.901 178.708 PRESSAVG: 44134500 6.81189 35.3857 -87.9873 35.3857 -39.206 12.903 -87.9873 12.903 13.8511 GPRESSAVG: 44134500 7.07207 36.6163 -88.4185 35.4477 -38.8437 12.915 -87.2956 11.7108 15.7598 TIMING: 44134500 CPU: 14152.4, 0.0085379/step Wall: 14152.4, 0.0085379/step, 13.9108 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44134500 1850.1829 10456.8049 6869.8224 96.7688 -67841.7420 -582.9374 0.0000 0.0000 21914.5069 -27236.5935 309.7328 -49151.1004 -27077.3709 310.3258 143.2192 162.8766 309779.3864 -6.1810 -5.3373 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 -167.447 -67.0162 -62.301 -67.0162 -99.3852 -247.87 -62.301 -247.87 -186.02 GPRESSURE: 44135000 -97.5645 -104.741 -51.7589 -221.643 78.8664 -201.54 -24.7388 -237.773 -311.117 PRESSAVG: 44135000 119.481 88.7506 -55.2037 88.7506 -25.003 4.21648 -55.2037 4.21648 8.03491 GPRESSAVG: 44135000 119.381 87.5998 -54.9721 87.9973 -23.6735 5.93263 -54.9814 3.97157 7.44303 TIMING: 44135000 CPU: 14156.7, 0.008559/step Wall: 14156.7, 0.008559/step, 13.944 hours remaining, 3856.718750 MB of memory 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 1906.8864 10266.9309 6852.0281 89.8949 -67707.5681 -753.7975 0.0000 0.0000 22010.4745 -27335.1508 311.0892 -49345.6254 -27157.4220 309.8269 -150.9507 -109.9383 310067.1704 34.1711 34.3835 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44135000 PRESSURE: 44135500 -196.782 151.435 286.677 151.435 -568.399 -279.856 286.677 -279.856 -26.3855 GPRESSURE: 44135500 -191.768 -30.997 144.832 278.875 -662.015 -296.411 184.849 -180.975 77.6633 PRESSAVG: 44135500 29.3267 15.6152 -42.2729 15.6152 10.709 -44.8573 -42.2729 -44.8573 -8.7314 GPRESSAVG: 44135500 30.3424 15.3438 -42.3309 16.1115 9.12783 -45.1671 -41.6651 -44.0204 -8.73785 TIMING: 44135500 CPU: 14161, 0.00853886/step Wall: 14161, 0.00853886/step, 13.91 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44135500 1899.9580 10259.0756 6850.4258 83.4436 -67743.3279 -641.5536 0.0000 0.0000 21910.6919 -27381.2866 309.6789 -49291.9784 -27197.6426 310.2319 -263.8556 -258.7067 311943.8290 10.4348 10.2441 LDB: ============= START OF LOAD BALANCING ============== 14166.4 LDB: ============== END OF LOAD BALANCING =============== 14166.4 LDB: =============== DONE WITH MIGRATION ================ 14166.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14166.7 LDB: Largest compute 89 load 0.043790 is 14.6% of average load 0.300800 LDB: Average compute 0.010247 is 3.4% of average load 0.300800 LDB: TIME 14166.7 LOAD: AVG 0.3008 MAX 0.329114 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 14166.7 LOAD: AVG 0.3008 MAX 0.329114 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 14166.7 LOAD: AVG 0.3008 MAX 0.317301 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 14166.7 LDB: =============== DONE WITH MIGRATION ================ 14166.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44136000 32.1389 -111.772 66.362 -111.772 -477.554 -84.2216 66.362 -84.2216 -243.933 GPRESSURE: 44136000 174.261 62.5562 -86.4402 237.685 -445.215 -81.6016 -84.4103 23.6369 -307.585 PRESSAVG: 44136000 64.358 40.4221 -43.8587 40.4221 -68.0363 -45.4652 -43.8587 -45.4652 28.9388 GPRESSAVG: 44136000 65.9682 42.6059 -43.5884 41.0898 -68.5229 -47.0377 -44.3407 -46.3886 28.4341 TIMING: 44136000 CPU: 14165.3, 0.0086172/step Wall: 14165.3, 0.0086172/step, 14.0365 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44136000 1899.7388 10397.1271 6825.7476 82.0922 -67532.1164 -780.6884 0.0000 0.0000 21929.9925 -27178.1067 309.9517 -49108.0992 -27008.1251 309.6441 -229.7825 -192.8463 311801.9109 8.4201 8.6265 PRESSURE: 44136500 -250.6 -78.1155 301.962 -78.1155 -986.237 -296.051 301.962 -296.051 -401.539 GPRESSURE: 44136500 -291.737 -240.668 176.457 39.582 -815.419 -277.502 235.007 18.7806 -420.928 PRESSAVG: 44136500 82.0714 27.1438 3.35846 27.1438 -57.3221 -18.198 3.35846 -18.198 -26.7989 GPRESSAVG: 44136500 81.7951 25.7794 0.880679 27.0547 -58.3736 -19.3274 4.31576 -18.2694 -25.4474 TIMING: 44136500 CPU: 14169.5, 0.00848741/step Wall: 14169.5, 0.00848741/step, 13.8239 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44136500 1852.1169 10324.9681 6812.2777 77.1118 -67962.7408 -536.2919 0.0000 0.0000 21795.2195 -27637.3388 308.0468 -49432.5583 -27470.8441 309.3356 -546.1254 -509.3611 310635.0749 -0.6832 -0.6753 PRESSURE: 44137000 130.37 -51.0908 174.376 -51.0908 -136.496 -36.3855 174.376 -36.3855 504.263 GPRESSURE: 44137000 -174.176 -167.881 168.447 -121.455 158.809 -152.716 37.233 -232.379 633.27 PRESSAVG: 44137000 45.3536 20.9082 -2.04565 20.9082 -26.028 -31.1587 -2.04565 -31.1587 1.33775 GPRESSAVG: 44137000 47.4289 22.0663 1.86389 20.9204 -25.3955 -31.6451 -2.05903 -31.6144 1.15577 TIMING: 44137000 CPU: 14173.8, 0.00847374/step Wall: 14173.8, 0.00847374/step, 13.8004 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44137000 1866.0564 10439.4517 6853.4397 73.7789 -67832.8799 -596.8788 0.0000 0.0000 21782.0184 -27415.0136 307.8602 -49197.0320 -27246.9733 308.7512 166.0455 205.9680 311390.0766 6.8878 7.7297 PRESSURE: 44137500 -129.519 -84.4421 -75.1185 -84.4421 193.231 70.7666 -75.1185 70.7666 -987.957 GPRESSURE: 44137500 -193.717 -57.1311 -151.869 -151.923 295.42 38.3551 -101.234 60.2247 -986.113 PRESSAVG: 44137500 16.5316 38.227 38.0045 38.227 -30.2205 26.1222 38.0045 26.1222 -26.3278 GPRESSAVG: 44137500 16.9613 35.1719 36.9234 38.7904 -28.8088 26.1429 38.2673 28.0666 -26.0183 TIMING: 44137500 CPU: 14178, 0.00853728/step Wall: 14178, 0.00853728/step, 13.9027 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44137500 1895.6023 10463.9411 6872.4646 86.2757 -68089.8126 -600.9420 0.0000 0.0000 21945.1331 -27427.3379 310.1657 -49372.4710 -27242.5677 310.0528 -308.0819 -294.8031 311150.5798 -13.3389 -12.6219 LDB: ============= START OF LOAD BALANCING ============== 14180 LDB: ============== END OF LOAD BALANCING =============== 14180 LDB: =============== DONE WITH MIGRATION ================ 14180 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14180.3 LDB: Largest compute 145 load 0.043608 is 14.4% of average load 0.301924 LDB: Average compute 0.010241 is 3.4% of average load 0.301924 LDB: TIME 14180.4 LOAD: AVG 0.301924 MAX 0.328243 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 14180.4 LOAD: AVG 0.301924 MAX 0.328243 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 14180.4 LOAD: AVG 0.301924 MAX 0.318493 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 14180.4 LDB: =============== DONE WITH MIGRATION ================ 14180.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44138000 -317.95 210.995 -14.7808 210.995 -423.655 283.867 -14.7808 283.867 -723.132 GPRESSURE: 44138000 -366.138 111.204 -75.5524 256.158 -151.487 267.054 153.488 167.384 -819.63 PRESSAVG: 44138000 50.002 28.8451 33.8994 28.8451 -42.4662 11.622 33.8994 11.622 2.19021 GPRESSAVG: 44138000 49.2184 27.5383 34.1688 29.6367 -42.5024 12.2236 33.5133 9.68202 0.521875 TIMING: 44138000 CPU: 14182.3, 0.00849379/step Wall: 14182.3, 0.00849379/step, 13.8307 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44138000 1900.2143 10505.5517 6898.0307 78.1899 -67748.4584 -791.4652 0.0000 0.0000 21914.2481 -27243.6890 309.7291 -49157.9371 -27064.0331 311.3819 -488.2456 -445.7515 310968.4706 3.2420 2.4126 PRESSURE: 44138500 -639.529 86.9311 423.149 86.9311 245.515 192.838 423.149 192.838 722.592 GPRESSURE: 44138500 -587.131 127.386 443.944 186.777 289.714 277.711 410.239 417.165 672.268 PRESSAVG: 44138500 48.6194 -1.07116 20.4423 -1.07116 -63.5191 21.7207 20.4423 21.7207 0.485957 GPRESSAVG: 44138500 49.0566 -0.387439 22.6544 -1.28076 -63.591 22.5639 18.7621 21.4363 0.155393 TIMING: 44138500 CPU: 14186.5, 0.00846048/step Wall: 14186.5, 0.00846048/step, 13.7753 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44138500 1834.4631 10274.0095 6795.3985 78.9594 -67741.9331 -706.0339 0.0000 0.0000 22023.2366 -27441.9000 311.2696 -49465.1366 -27267.1260 310.0864 109.5261 124.9504 310977.9145 -4.8046 -4.7930 PRESSURE: 44139000 -633.113 -344.151 -63.492 -344.151 -29.6891 52.5137 -63.492 52.5137 -41.378 GPRESSURE: 44139000 -569.748 -344.009 82.279 -152.119 -92.7173 168.495 -118.394 109.738 49.9158 PRESSAVG: 44139000 88.5663 47.7177 42.4498 47.7177 -40.3819 27.1194 42.4498 27.1194 11.126 GPRESSAVG: 44139000 86.5011 48.311 41.3145 47.952 -39.6636 28.55 43.7498 27.4042 11.1275 TIMING: 44139000 CPU: 14190.8, 0.00849131/step Wall: 14190.8, 0.00849131/step, 13.8243 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44139000 1871.6491 10313.1641 6915.6888 75.1392 -67849.4857 -730.7282 0.0000 0.0000 22055.2326 -27349.3401 311.7218 -49404.5727 -27174.8504 309.4289 -234.7266 -204.1832 309697.9022 19.7701 19.3217 LDB: ============= START OF LOAD BALANCING ============== 14193.6 LDB: ============== END OF LOAD BALANCING =============== 14193.6 LDB: =============== DONE WITH MIGRATION ================ 14193.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14193.9 LDB: Largest compute 2942 load 0.044077 is 14.6% of average load 0.301459 LDB: Average compute 0.010280 is 3.4% of average load 0.301459 LDB: TIME 14193.9 LOAD: AVG 0.301459 MAX 0.326296 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 14193.9 LOAD: AVG 0.301459 MAX 0.326296 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 14193.9 LOAD: AVG 0.301459 MAX 0.317988 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 14193.9 LDB: =============== DONE WITH MIGRATION ================ 14193.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44139500 137.849 114.508 134.514 114.508 140.35 -16.9858 134.514 -16.9858 -292.26 GPRESSURE: 44139500 185.397 170.698 -62.4561 -2.31499 108.191 41.682 175.209 -58.9286 -278.465 PRESSAVG: 44139500 9.42574 8.54869 62.9223 8.54869 2.92684 -6.69653 62.9223 -6.69653 44.2425 GPRESSAVG: 44139500 11.3148 5.42951 62.936 8.8756 1.71506 -8.27745 62.2441 -4.63571 44.7219 TIMING: 44139500 CPU: 14195, 0.00854387/step Wall: 14195, 0.00854387/step, 13.9087 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44139500 1886.3228 10223.8422 6885.3826 82.7060 -67607.7716 -734.2862 0.0000 0.0000 21931.7716 -27332.0326 309.9768 -49263.8042 -27158.8783 310.1387 -4.6870 5.0410 310876.8705 18.8650 19.2506 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 238.711 -173.158 93.2068 -173.158 -913.89 -33.044 93.2068 -33.044 35.8429 GPRESSURE: 44140000 253.027 -95.4792 41.8821 -105.817 -815.46 -54.3545 52.6001 -328.878 2.015 PRESSAVG: 44140000 32.7315 1.2286 13.2864 1.2286 -41.4554 36.6228 13.2864 36.6228 -8.79738 GPRESSAVG: 44140000 33.3172 2.70838 14.727 0.33746 -40.3819 36.6421 14.7948 35.7589 -10.5623 TIMING: 44140000 CPU: 14199.3, 0.00850987/step Wall: 14199.3, 0.00850988/step, 13.8522 hours remaining, 3856.718750 MB of memory 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 1875.1834 10345.6116 6844.1482 74.7855 -67786.7936 -782.6430 0.0000 0.0000 22013.4799 -27416.2280 311.1317 -49429.7079 -27238.5012 310.1079 -213.1118 -186.8061 310238.2300 -5.8404 -5.8757 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44140000 PRESSURE: 44140500 -338.267 -72.6974 317.24 -72.6974 -362.324 424.216 317.24 424.216 296.323 GPRESSURE: 44140500 -351.482 -259.336 308.193 -199.102 -257.074 449.331 85.6017 106.473 200.416 PRESSAVG: 44140500 24.6819 39.6125 44.6664 39.6125 -33.6491 6.23942 44.6664 6.23942 -0.962292 GPRESSAVG: 44140500 25.7909 39.8557 47.328 42.6752 -33.6442 4.30803 46.7045 5.73422 -0.21463 TIMING: 44140500 CPU: 14203.6, 0.00856843/step Wall: 14203.6, 0.00856843/step, 13.9463 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44140500 1925.5773 10400.3127 6849.4405 76.3438 -67893.2859 -694.6443 0.0000 0.0000 21944.1039 -27392.1519 310.1511 -49336.2558 -27216.6102 310.4499 -134.7561 -136.0467 311250.9003 -3.3098 -2.6893 LDB: ============= START OF LOAD BALANCING ============== 14207.3 LDB: ============== END OF LOAD BALANCING =============== 14207.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14207.3 LDB: ============= START OF LOAD BALANCING ============== 14207.6 LDB: Largest compute 130 load 0.044379 is 14.7% of average load 0.301566 LDB: Average compute 0.010241 is 3.4% of average load 0.301566 LDB: TIME 14207.6 LOAD: AVG 0.301566 MAX 0.333177 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 14207.6 LOAD: AVG 0.301566 MAX 0.333177 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 14207.6 LOAD: AVG 0.301566 MAX 0.318052 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 14207.6 LDB: =============== DONE WITH MIGRATION ================ 14207.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44141000 -97.5557 125.808 -20.9688 125.808 -230.739 -190.585 -20.9688 -190.585 -86.8394 GPRESSURE: 44141000 -108.95 63.1377 -82.5031 56.8086 -247.829 -231.531 60.2598 -149.091 -28.1229 PRESSAVG: 44141000 -22.78 3.41853 -33.7417 3.41853 37.9057 28.0575 -33.7417 28.0575 -6.32494 GPRESSAVG: 44141000 -23.1976 3.5141 -34.985 3.41875 36.0435 30.3772 -34.8732 26.0316 -6.14178 TIMING: 44141000 CPU: 14207.8, 0.00854433/step Wall: 14207.8, 0.00854433/step, 13.9059 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44141000 1886.6992 10469.3972 6826.5279 78.8270 -67825.3899 -715.2036 0.0000 0.0000 21893.4488 -27385.6934 309.4352 -49279.1422 -27221.9426 310.5428 -138.3779 -128.3005 311613.0364 2.9336 2.2347 PRESSURE: 44141500 -667.077 42.4732 -309.981 42.4732 -71.266 286.839 -309.981 286.839 249.095 GPRESSURE: 44141500 -588.059 60.3929 -404.398 37.7978 -134.463 213.782 -296.38 387.336 243.833 PRESSAVG: 44141500 -21.4665 -5.95976 -1.8536 -5.95976 21.1238 -53.536 -1.8536 -53.536 18.6869 GPRESSAVG: 44141500 -21.2393 -6.62822 -1.67549 -5.25868 19.7275 -54.8691 -1.09927 -50.0145 16.5766 TIMING: 44141500 CPU: 14212.1, 0.00855786/step Wall: 14212.1, 0.00855786/step, 13.9267 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44141500 1848.9627 10445.0850 6872.2000 86.0638 -67558.8852 -770.0904 0.0000 0.0000 22054.2453 -27022.4186 311.7078 -49076.6639 -26851.0414 310.4991 -163.0825 -159.5630 310556.5582 6.1147 5.0216 PRESSURE: 44142000 140.998 113.393 -349.3 113.393 536.873 483.312 -349.3 483.312 497.62 GPRESSURE: 44142000 173.897 217.589 -295.096 14.7273 547.492 418.539 -321.991 636.85 485.75 PRESSAVG: 44142000 35.8133 -28.7722 -17.5371 -28.7722 -64.8454 -13.5578 -17.5371 -13.5578 -16.8359 GPRESSAVG: 44142000 35.935 -29.806 -15.0344 -31.287 -64.1684 -13.3644 -19.75 -12.1729 -18.1188 TIMING: 44142000 CPU: 14216.4, 0.00855223/step Wall: 14216.4, 0.00855223/step, 13.9164 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44142000 1795.6113 10345.1166 6854.8745 96.6355 -67611.6469 -685.0975 0.0000 0.0000 21896.7150 -27307.7916 309.4813 -49204.5065 -27131.3594 311.8457 391.8303 402.3797 310355.4873 -15.2893 -15.4507 LDB: ============= START OF LOAD BALANCING ============== 14220.9 LDB: ============== END OF LOAD BALANCING =============== 14220.9 LDB: =============== DONE WITH MIGRATION ================ 14220.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14221.3 LDB: Largest compute 130 load 0.045883 is 15.3% of average load 0.300716 LDB: Average compute 0.010253 is 3.4% of average load 0.300716 LDB: TIME 14221.3 LOAD: AVG 0.300716 MAX 0.323295 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 14221.3 LOAD: AVG 0.300716 MAX 0.323295 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 14221.3 LOAD: AVG 0.300716 MAX 0.317072 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 14221.3 LDB: =============== DONE WITH MIGRATION ================ 14221.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44142500 410.46 -830.544 8.01942 -830.544 -134.091 167.755 8.01942 167.755 107.046 GPRESSURE: 44142500 395.918 -670.749 76.4339 -596.369 -128.539 13.684 -45.503 286.263 121.351 PRESSAVG: 44142500 36.2584 -59.2204 -23.2715 -59.2204 -8.18965 3.34016 -23.2715 3.34016 5.67149 GPRESSAVG: 44142500 34.8583 -58.3938 -22.6666 -59.0877 -4.72392 3.83544 -20.5727 3.83037 6.92953 TIMING: 44142500 CPU: 14220.7, 0.00851606/step Wall: 14220.7, 0.00851605/step, 13.8563 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44142500 1877.7032 10340.5497 6841.9715 77.9681 -67647.9136 -645.5929 0.0000 0.0000 21958.6592 -27196.6548 310.3568 -49155.3140 -27034.9276 310.3360 127.8049 129.5766 309995.5745 11.2468 12.3546 PRESSURE: 44143000 266.167 -275.103 306.369 -275.103 -258.49 385.943 306.369 385.943 487.441 GPRESSURE: 44143000 179.898 25.738 180.8 -440.649 -156.439 454.846 306.751 73.2208 540.285 PRESSAVG: 44143000 -45.6817 -42.4265 32.9908 -42.4265 128.798 23.4537 32.9908 23.4537 -4.82067 GPRESSAVG: 44143000 -45.0389 -43.5993 33.2212 -41.33 127.145 22.9927 34.8328 24.471 -4.40835 TIMING: 44143000 CPU: 14224.9, 0.00851646/step Wall: 14224.9, 0.00851646/step, 13.8558 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44143000 1888.2970 10327.1827 6887.1758 79.0261 -67829.8315 -689.6825 0.0000 0.0000 21975.0841 -27362.7484 310.5890 -49337.8325 -27192.9837 311.3032 165.0396 187.9145 310213.4578 26.0985 25.8992 PRESSURE: 44143500 376.607 19.1158 353.859 19.1158 214.584 -107.069 353.859 -107.069 347.119 GPRESSURE: 44143500 339.861 -67.6799 415.745 -131.51 480.49 -24.3576 236.488 22.3977 250.116 PRESSAVG: 44143500 0.409249 -42.9238 -33.5534 -42.9238 33.7644 -10.9845 -33.5534 -10.9845 20.4577 GPRESSAVG: 44143500 1.98044 -41.9545 -33.8441 -41.9541 30.2915 -8.80532 -35.9938 -11.9412 20.8183 TIMING: 44143500 CPU: 14229.2, 0.00856261/step Wall: 14229.2, 0.00856261/step, 13.9297 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44143500 1776.5215 10181.5992 6848.5739 85.0080 -67910.9359 -628.5695 0.0000 0.0000 22142.1654 -27505.6375 312.9505 -49647.8029 -27325.2854 309.9563 312.7701 356.8224 309075.9240 18.2105 17.6967 LDB: ============= START OF LOAD BALANCING ============== 14234.6 LDB: ============== END OF LOAD BALANCING =============== 14234.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14234.6 LDB: ============= START OF LOAD BALANCING ============== 14234.9 LDB: Largest compute 130 load 0.044872 is 14.9% of average load 0.301048 LDB: Average compute 0.010255 is 3.4% of average load 0.301048 LDB: TIME 14234.9 LOAD: AVG 0.301048 MAX 0.324169 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 14234.9 LOAD: AVG 0.301048 MAX 0.324169 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 14234.9 LOAD: AVG 0.301048 MAX 0.317487 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 14234.9 LDB: =============== DONE WITH MIGRATION ================ 14234.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44144000 81.9467 -27.6996 -9.16063 -27.6996 123.329 107.984 -9.16063 107.984 -348.698 GPRESSURE: 44144000 88.6682 143.937 16.777 -54.8954 106.359 94.2999 114.722 71.9344 -291.258 PRESSAVG: 44144000 54.5126 26.0723 -13.2115 26.0723 -55.2252 -24.2237 -13.2115 -24.2237 -8.90863 GPRESSAVG: 44144000 54.8124 26.2438 -13.3256 25.6155 -56.4629 -23.1425 -11.5284 -24.6644 -7.62706 TIMING: 44144000 CPU: 14233.5, 0.00856976/step Wall: 14233.5, 0.00856976/step, 13.9401 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44144000 1830.9252 10505.7181 6839.7554 82.2518 -67729.6680 -752.9932 0.0000 0.0000 21753.1912 -27470.8196 307.4528 -49224.0108 -27306.0550 309.7781 -47.8074 -32.0769 310364.7610 -3.2071 -3.0925 PRESSURE: 44144500 54.3621 87.6717 -107.849 87.6717 406.324 -71.5991 -107.849 -71.5991 -426.341 GPRESSURE: 44144500 100.231 243.22 -84.5803 43.6979 451.65 -103.214 -138.799 -1.94776 -369.695 PRESSAVG: 44144500 20.3907 -16.2347 46.3716 -16.2347 -36.8342 37.803 46.3716 37.803 -10.1249 GPRESSAVG: 44144500 20.686 -15.8352 44.7221 -15.1689 -35.2784 38.5552 47.0431 38.5442 -11.0568 TIMING: 44144500 CPU: 14237.7, 0.00852492/step Wall: 14237.7, 0.00852492/step, 13.866 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44144500 1872.9070 10374.2463 6802.7523 69.7469 -67776.7385 -740.8036 0.0000 0.0000 21860.5415 -27537.3482 308.9701 -49397.8896 -27365.6553 308.3458 11.4486 60.7288 310462.4945 -8.8561 -8.5497 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 79.493 76.4579 183.28 76.4579 -70.7427 -60.2394 183.28 -60.2394 -665.339 GPRESSURE: 44145000 51.3658 7.63323 120.777 110.46 -117.006 -177.764 46.4728 141.205 -565.459 PRESSAVG: 44145000 7.82263 -56.9276 -29.4667 -56.9276 44.4846 32.4962 -29.4667 32.4962 -6.62137 GPRESSAVG: 44145000 9.10546 -57.6745 -28.6017 -57.0275 44.8593 32.0259 -29.7351 31.8432 -5.69973 TIMING: 44145000 CPU: 14242, 0.00857366/step Wall: 14242, 0.00857366/step, 13.9441 hours remaining, 3856.718750 MB of memory 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 1831.3946 10270.7314 6878.2069 84.4467 -67676.7177 -646.1336 0.0000 0.0000 22046.7955 -27211.2763 311.6025 -49258.0718 -27041.1994 310.1489 -218.8628 -210.3663 311897.5679 15.2286 16.0884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44145000 PRESSURE: 44145500 353.174 259.317 326.887 259.317 366.467 -120.37 326.887 -120.37 138.599 GPRESSURE: 44145500 338.731 206.311 297.899 145.751 494.501 -60.8175 188.609 -19.4168 89.3304 PRESSAVG: 44145500 24.575 2.84006 10.093 2.84006 -37.9376 35.5876 10.093 35.5876 -34.9824 GPRESSAVG: 44145500 23.8231 0.792111 9.54508 3.10631 -35.9635 37.4879 9.54028 35.8029 -35.7231 TIMING: 44145500 CPU: 14246.4, 0.00866666/step Wall: 14246.4, 0.00866666/step, 14.0942 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44145500 1865.1765 10293.0486 6853.2059 75.9176 -68036.5397 -525.3794 0.0000 0.0000 22089.2333 -27385.3373 312.2023 -49474.5706 -27211.1839 310.9522 286.0801 307.5208 310240.5546 -16.1150 -15.9545 LDB: ============= START OF LOAD BALANCING ============== 14248.3 LDB: ============== END OF LOAD BALANCING =============== 14248.3 LDB: =============== DONE WITH MIGRATION ================ 14248.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14248.7 LDB: Largest compute 130 load 0.046049 is 15.3% of average load 0.300154 LDB: Average compute 0.010237 is 3.4% of average load 0.300154 LDB: TIME 14248.7 LOAD: AVG 0.300154 MAX 0.327609 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 14248.7 LOAD: AVG 0.300154 MAX 0.327609 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 14248.7 LOAD: AVG 0.300154 MAX 0.316347 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 14248.7 LDB: =============== DONE WITH MIGRATION ================ 14248.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44146000 -336.714 -216.352 -127.541 -216.352 147.4 58.9545 -127.541 58.9545 -281.822 GPRESSURE: 44146000 -335.024 72.7927 2.99128 -200.873 88.3595 80.34 90.3513 45.3385 -211.599 PRESSAVG: 44146000 6.23304 12.947 -9.23401 12.947 39.0558 51.348 -9.23401 51.348 3.68718 GPRESSAVG: 44146000 5.76516 13.4256 -8.70948 13.3658 37.9362 49.9264 -7.34796 50.134 3.88572 TIMING: 44146000 CPU: 14250.6, 0.00854535/step Wall: 14250.6, 0.00854535/step, 13.8957 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44146000 1935.6122 10350.9874 6847.1978 92.8148 -67803.0808 -693.3854 0.0000 0.0000 21959.7205 -27310.1334 310.3718 -49269.8539 -27136.7575 311.3370 -157.0451 -152.7544 312573.5605 16.3253 15.8624 PRESSURE: 44146500 -446.422 17.0509 192.617 17.0509 -123.648 89.6067 192.617 89.6067 128.578 GPRESSURE: 44146500 -252.662 65.5935 68.9475 -65.3403 -143.94 -17.1961 165.443 160.868 67.6699 PRESSAVG: 44146500 25.0878 14.1804 3.25781 14.1804 -38.9926 21.2234 3.25781 21.2234 11.0317 GPRESSAVG: 44146500 26.8201 13.6098 4.16143 13.3419 -37.7404 20.7194 3.56795 21.0375 11.0089 TIMING: 44146500 CPU: 14254.9, 0.00846352/step Wall: 14254.9, 0.00846352/step, 13.7614 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44146500 1881.3133 10291.2809 6837.4447 80.2570 -67673.5965 -894.5810 0.0000 0.0000 21672.8863 -27804.9953 306.3178 -49477.8816 -27640.0756 308.5249 -147.1641 -109.6439 310725.5750 -0.9577 0.0295 PRESSURE: 44147000 312.064 -294.019 -36.0871 -294.019 48.8367 -109.116 -36.0871 -109.116 -49.4472 GPRESSURE: 44147000 358.335 -276 -247.779 -183.64 46.1862 -300.052 79.4919 -49.463 -50.9116 PRESSAVG: 44147000 42.5014 12.0371 -10.1746 12.0371 -4.52395 42.0975 -10.1746 42.0975 12.6416 GPRESSAVG: 44147000 42.2819 13.7564 -11.0136 11.4542 -5.4256 41.7997 -8.54145 42.2824 11.7073 TIMING: 44147000 CPU: 14259.1, 0.00855906/step Wall: 14259.1, 0.00855906/step, 13.9156 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44147000 1817.4292 10393.0436 6839.2426 87.9050 -68001.3377 -540.9296 0.0000 0.0000 21930.1775 -27474.4695 309.9543 -49404.6470 -27299.8735 308.6193 103.8177 117.8697 311501.4686 16.8730 16.1879 LDB: ============= START OF LOAD BALANCING ============== 14262 LDB: ============== END OF LOAD BALANCING =============== 14262 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14262 LDB: ============= START OF LOAD BALANCING ============== 14262.3 LDB: Largest compute 2942 load 0.043831 is 14.5% of average load 0.301930 LDB: Average compute 0.010284 is 3.4% of average load 0.301930 LDB: TIME 14262.3 LOAD: AVG 0.30193 MAX 0.326439 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 14262.3 LOAD: AVG 0.30193 MAX 0.326439 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 14262.3 LOAD: AVG 0.30193 MAX 0.318481 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 14262.3 LDB: =============== DONE WITH MIGRATION ================ 14262.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44147500 261.644 71.0235 36.1313 71.0235 668.674 191.228 36.1313 191.228 -85.6559 GPRESSURE: 44147500 339.571 -46.9712 -87.1301 2.61236 636.273 156.252 103.979 135.288 -45.6991 PRESSAVG: 44147500 43.932 -31.8366 -43.1135 -31.8366 2.18728 21.1013 -43.1135 21.1013 -10.3925 GPRESSAVG: 44147500 44.2384 -31.3375 -41.8214 -31.2676 2.91097 21.72 -44.2687 21.6053 -8.9978 TIMING: 44147500 CPU: 14263.4, 0.00852433/step Wall: 14263.4, 0.00852433/step, 13.858 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44147500 1942.6890 10401.3497 6855.8053 86.8508 -68146.6407 -563.2276 0.0000 0.0000 22004.7008 -27418.4725 311.0076 -49423.1734 -27248.0685 310.5758 281.5541 310.0481 309666.4926 11.9089 12.7172 PRESSURE: 44148000 -188.779 -319.727 128.532 -319.727 232.624 -125.299 128.532 -125.299 -100.74 GPRESSURE: 44148000 5.14711 -341.683 35.8923 -197.672 218.774 -239.521 228.722 107.447 -202.699 PRESSAVG: 44148000 -48.7553 -48.1319 6.85633 -48.1319 51.9068 -3.60728 6.85633 -3.60728 -29.4713 GPRESSAVG: 44148000 -50.7421 -48.3392 6.50215 -48.7087 52.5363 -4.96039 6.4796 -3.01612 -27.4685 TIMING: 44148000 CPU: 14267.6, 0.00846/step Wall: 14267.6, 0.00846/step, 13.7522 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44148000 1865.6779 10451.9134 6896.0011 82.4435 -67890.3228 -541.9678 0.0000 0.0000 21851.4623 -27284.7925 308.8417 -49136.2548 -27116.0941 309.8405 -18.9646 7.0741 312671.1430 -8.7733 -8.5581 PRESSURE: 44148500 -286.008 -437.921 -1.52104 -437.921 -224.295 32.4222 -1.52104 32.4222 -21.1292 GPRESSURE: 44148500 -197.266 -244.133 -63.5762 -384.224 -240.281 40.4267 114.334 139.306 -122.167 PRESSAVG: 44148500 6.76512 -7.71697 -82.4421 -7.71697 11.4734 33.5667 -82.4421 33.5667 -15.7131 GPRESSAVG: 44148500 6.87838 -6.29126 -82.6248 -7.73232 11.9509 33.7269 -82.0496 33.9927 -16.5929 TIMING: 44148500 CPU: 14271.9, 0.00847604/step Wall: 14271.9, 0.00847604/step, 13.7771 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44148500 1922.1261 10318.2111 6796.8681 80.5631 -67966.5204 -626.5897 0.0000 0.0000 22167.6797 -27307.6620 313.3111 -49475.3417 -27122.0721 310.7906 -177.1440 -186.5714 313036.7987 0.8418 0.7454 LDB: ============= START OF LOAD BALANCING ============== 14275.6 LDB: ============== END OF LOAD BALANCING =============== 14275.6 LDB: =============== DONE WITH MIGRATION ================ 14275.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14275.9 LDB: Largest compute 130 load 0.043961 is 14.7% of average load 0.299866 LDB: Average compute 0.010221 is 3.4% of average load 0.299866 LDB: TIME 14275.9 LOAD: AVG 0.299866 MAX 0.329234 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 14275.9 LOAD: AVG 0.299866 MAX 0.329234 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 14275.9 LOAD: AVG 0.299866 MAX 0.315984 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 14275.9 LDB: =============== DONE WITH MIGRATION ================ 14275.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44149000 -202.152 68.5345 158.65 68.5345 357.331 173.528 158.65 173.528 455.075 GPRESSURE: 44149000 -70.0945 172.879 199.282 -31.5114 377.292 190.417 188.671 69.883 339.699 PRESSAVG: 44149000 -6.86836 15.0738 25.7544 15.0738 -23.6573 61.8136 25.7544 61.8136 27.9782 GPRESSAVG: 44149000 -6.05979 14.627 27.5214 13.145 -23.6273 60.9188 24.0109 60.6888 28.3337 TIMING: 44149000 CPU: 14276.1, 0.00849191/step Wall: 14276.1, 0.00849191/step, 13.8017 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44149000 1895.5007 10393.6591 6836.0014 80.1304 -67836.0097 -585.2914 0.0000 0.0000 22050.3585 -27165.6509 311.6529 -49216.0094 -26997.9412 310.4738 203.4178 215.6323 311221.4687 -0.8491 -0.4511 PRESSURE: 44149500 185.886 -160.484 4.14224 -160.484 134.372 166.072 4.14224 166.072 249.929 GPRESSURE: 44149500 -5.11923 -78.9498 177.088 -242.371 336.567 144.428 -5.07032 160.713 313.847 PRESSAVG: 44149500 22.7417 47.1918 24.8685 47.1918 -44.8429 7.16215 24.8685 7.16215 -10.9135 GPRESSAVG: 44149500 21.8271 48.9867 24.7025 45.7264 -45.2211 7.98708 26.2736 7.29069 -12.6743 TIMING: 44149500 CPU: 14280.3, 0.00840683/step Wall: 14280.3, 0.00840683/step, 13.6623 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44149500 1874.1230 10239.4638 6875.4347 75.4296 -67524.7213 -808.3998 0.0000 0.0000 21898.7534 -27369.9166 309.5101 -49268.6700 -27195.4916 310.6858 190.0623 215.0985 311471.4291 -11.0049 -12.0227 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 43.9355 202.317 -113.585 202.317 -179.371 -300.299 -113.585 -300.299 -107.839 GPRESSURE: 44150000 69.2523 -138.964 -294.886 317.491 -120.823 -323.159 -160.605 -290.058 -232.855 PRESSAVG: 44150000 -8.39277 7.6847 -24.7874 7.6847 24.1561 -0.276249 -24.7874 -0.276249 -11.4296 GPRESSAVG: 44150000 -7.78187 7.72583 -24.7092 9.37618 24.0724 0.370459 -23.1983 -0.429981 -13.8466 TIMING: 44150000 CPU: 14284.6, 0.00857944/step Wall: 14284.6, 0.00857944/step, 13.9416 hours remaining, 3856.718750 MB of memory 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 1895.7166 10301.0140 6858.5823 70.2986 -67559.1222 -759.8795 0.0000 0.0000 21905.7442 -27287.6458 309.6090 -49193.3901 -27113.6916 310.1428 -81.0917 -94.8084 312200.3734 1.4446 0.8147 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44150000 LDB: ============= START OF LOAD BALANCING ============== 14289.2 LDB: ============== END OF LOAD BALANCING =============== 14289.2 LDB: =============== DONE WITH MIGRATION ================ 14289.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14289.5 LDB: Largest compute 154 load 0.043849 is 14.5% of average load 0.301467 LDB: Average compute 0.010230 is 3.4% of average load 0.301467 LDB: TIME 14289.5 LOAD: AVG 0.301467 MAX 0.333896 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 14289.5 LOAD: AVG 0.301467 MAX 0.333896 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 14289.5 LOAD: AVG 0.301467 MAX 0.317962 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 14289.5 LDB: =============== DONE WITH MIGRATION ================ 14289.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44150500 -215.447 -237.064 -263.005 -237.064 37.7865 -389.575 -263.005 -389.575 426.951 GPRESSURE: 44150500 -80.3515 -387.22 -276.051 -381.819 -36.5065 -202.66 -81.2948 -267.621 382.268 PRESSAVG: 44150500 -70.3617 -16.0792 -68.1928 -16.0792 34.7934 35.3716 -68.1928 35.3716 31.5192 GPRESSAVG: 44150500 -69.4564 -18.8452 -66.7835 -16.0506 34.6204 36.5146 -69.0235 33.301 32.4932 TIMING: 44150500 CPU: 14288.9, 0.00859444/step Wall: 14288.9, 0.00859444/step, 13.9648 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44150500 1840.4701 10310.6377 6841.4070 85.0737 -67718.4455 -650.5545 0.0000 0.0000 21896.2492 -27395.1622 309.4748 -49291.4115 -27222.1005 309.2804 83.0967 88.4698 310313.3511 -1.3497 -0.7810 PRESSURE: 44151000 125.721 -89.4517 -255.182 -89.4517 -161.652 534.549 -255.182 534.549 138.357 GPRESSURE: 44151000 63.2243 -16.6348 -198.073 -16.4345 -71.0283 575.294 -222.961 528.305 153.112 PRESSAVG: 44151000 53.315 -27.5755 -7.63748 -27.5755 -15.7956 -22.6773 -7.63748 -22.6773 -11.8745 GPRESSAVG: 44151000 53.0035 -25.568 -7.37 -30.7504 -14.6606 -23.3997 -7.61118 -21.3768 -14.3579 TIMING: 44151000 CPU: 14293.2, 0.00846984/step Wall: 14293.2, 0.00846984/step, 13.7611 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44151000 1853.1542 10326.6050 6880.2499 82.2247 -67840.9083 -696.7949 0.0000 0.0000 21912.2062 -27483.2631 309.7003 -49395.4694 -27314.2187 309.6410 34.1421 48.4359 310830.2601 8.5483 7.9950 PRESSURE: 44151500 274.97 18.9508 71.4015 18.9508 -103.552 -207.38 71.4015 -207.38 322.246 GPRESSURE: 44151500 460.116 152.77 228.39 194.364 -124.391 -156.07 -116.075 -146.218 223.861 PRESSAVG: 44151500 43.1615 2.78543 61.7895 2.78543 -43.0005 52.1263 61.7895 52.1263 -6.00379 GPRESSAVG: 44151500 42.4044 2.69716 60.8376 3.69005 -44.6103 54.0406 62.853 49.893 -7.6309 TIMING: 44151500 CPU: 14297.4, 0.00847979/step Wall: 14297.4, 0.00847979/step, 13.7761 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44151500 1882.2452 10378.1169 6804.2949 83.9764 -67897.5107 -536.6813 0.0000 0.0000 21958.8485 -27326.7102 310.3595 -49285.5588 -27158.6284 309.5907 164.5547 186.5288 310883.2015 -1.9476 -3.2789 LDB: ============= START OF LOAD BALANCING ============== 14302.7 LDB: ============== END OF LOAD BALANCING =============== 14302.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14302.8 LDB: ============= START OF LOAD BALANCING ============== 14303.1 LDB: Largest compute 145 load 0.042732 is 14.2% of average load 0.299971 LDB: Average compute 0.010217 is 3.4% of average load 0.299971 LDB: TIME 14303.1 LOAD: AVG 0.299971 MAX 0.328313 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 14303.1 LOAD: AVG 0.299971 MAX 0.328313 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 14303.1 LOAD: AVG 0.299971 MAX 0.316196 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 14303.1 LDB: =============== DONE WITH MIGRATION ================ 14303.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44152000 -398.825 -154.867 24.3792 -154.867 -84.1724 13.0884 24.3792 13.0884 -254.498 GPRESSURE: 44152000 -552.211 -66.668 392.051 -163.696 138.21 -105.392 -97.7322 -137.636 -256.78 PRESSAVG: 44152000 -18.7886 -51.6723 36.7585 -51.6723 15.0721 16.8432 36.7585 16.8432 -30.8455 GPRESSAVG: 44152000 -19.2702 -53.2174 36.823 -51.2859 17.1844 15.7472 37.7395 17.4693 -31.4886 TIMING: 44152000 CPU: 14301.6, 0.00850529/step Wall: 14301.6, 0.00850529/step, 13.8164 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44152000 1879.7595 10273.6849 6807.1321 93.6089 -67671.8829 -742.1475 0.0000 0.0000 21897.2837 -27462.5611 309.4894 -49359.8448 -27290.4008 309.5452 -245.8319 -223.5940 312127.5803 -11.5207 -11.1915 PRESSURE: 44152500 -282.798 203.504 471.113 203.504 351.763 223.077 471.113 223.077 -78.129 GPRESSURE: 44152500 -183.112 262.27 107.532 2.79611 301.738 214.614 499.03 166.646 -54.2855 PRESSAVG: 44152500 -37.1795 -59.0395 71.4215 -59.0395 -6.2976 -30.7983 71.4215 -30.7983 1.96849 GPRESSAVG: 44152500 -36.0922 -61.2204 72.3122 -59.7359 -6.29722 -32.0016 70.0478 -31.3057 2.77966 TIMING: 44152500 CPU: 14305.9, 0.00847747/step Wall: 14305.9, 0.00847747/step, 13.77 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44152500 1858.4118 10276.4810 6874.6899 91.9857 -67803.8955 -625.8314 0.0000 0.0000 21859.9698 -27468.1885 308.9620 -49328.1584 -27306.2535 309.3195 -3.0547 21.4470 309769.4435 -13.8362 -13.2033 PRESSURE: 44153000 38.0184 -320.458 -235.089 -320.458 -121.133 -11.0522 -235.089 -11.0522 -287.249 GPRESSURE: 44153000 108.155 -308.356 -238.338 -94.8061 -160.06 22.5651 -210.015 -123.993 -330.126 PRESSAVG: 44153000 1.21259 -52.9269 24.5658 -52.9269 -5.36447 7.29176 24.5658 7.29176 9.44955 GPRESSAVG: 44153000 0.0458805 -54.1393 24.4618 -53.6813 -6.66792 6.48697 26.4047 9.61145 9.02454 TIMING: 44153000 CPU: 14310.1, 0.00846472/step Wall: 14310.1, 0.00846472/step, 13.7481 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44153000 1878.5930 10360.7833 6840.7458 84.2543 -67662.4688 -798.2130 0.0000 0.0000 22098.4834 -27197.8221 312.3331 -49296.3055 -27015.2845 309.6921 -123.4545 -127.3436 311243.9859 1.7659 0.8008 PRESSURE: 44153500 222.336 317.96 -101.167 317.96 327.347 -571.946 -101.167 -571.946 705.725 GPRESSURE: 44153500 147.231 319.486 29.5725 382.39 442.994 -582.605 31.5776 -495.302 722.784 PRESSAVG: 44153500 -14.3369 -42.9127 33.7101 -42.9127 13.4767 -71.6438 33.7101 -71.6438 -19.3164 GPRESSAVG: 44153500 -16.4 -45.5311 32.3961 -42.0563 14.7528 -70.8664 30.661 -72.274 -19.9311 TIMING: 44153500 CPU: 14314.3, 0.00846992/step Wall: 14314.3, 0.00846992/step, 13.7554 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44153500 1802.6889 10201.3687 6819.5873 86.5928 -68077.4678 -538.2747 0.0000 0.0000 21938.2674 -27767.2374 310.0686 -49705.5047 -27586.8245 310.3127 418.4690 437.6696 309388.2313 -6.7255 -7.1928 LDB: ============= START OF LOAD BALANCING ============== 14316.3 LDB: ============== END OF LOAD BALANCING =============== 14316.3 LDB: =============== DONE WITH MIGRATION ================ 14316.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14316.7 LDB: Largest compute 130 load 0.045121 is 14.9% of average load 0.302929 LDB: Average compute 0.010296 is 3.4% of average load 0.302929 LDB: TIME 14316.7 LOAD: AVG 0.302929 MAX 0.326734 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 14316.7 LOAD: AVG 0.302929 MAX 0.326734 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 14316.7 LOAD: AVG 0.302929 MAX 0.319529 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 14316.7 LDB: =============== DONE WITH MIGRATION ================ 14316.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44154000 316.548 -34.2394 632.361 -34.2394 524.693 217.599 632.361 217.599 343.336 GPRESSURE: 44154000 359.612 -59.5389 648.463 -111.144 409.993 -37.4835 461.852 395.998 455.845 PRESSAVG: 44154000 43.327 -45.6798 -13.4246 -45.6798 0.96166 -28.6373 -13.4246 -28.6373 3.30667 GPRESSAVG: 44154000 44.7691 -45.144 -13.1168 -47.1741 2.00407 -29.0524 -14.0463 -27.3734 4.80507 TIMING: 44154000 CPU: 14318.6, 0.00847307/step Wall: 14318.6, 0.00847307/step, 13.7593 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44154000 1843.0327 10401.2324 6841.7315 75.7172 -67999.4509 -446.3960 0.0000 0.0000 21839.3930 -27444.7400 308.6712 -49284.1330 -27280.5250 309.5666 394.8591 408.4832 309943.1935 15.8651 17.1928 PRESSURE: 44154500 70.3435 -231.08 362.29 -231.08 429.173 292.466 362.29 292.466 222.854 GPRESSURE: 44154500 122.02 -230.903 342.535 -120.665 426.113 284.736 526.88 265.675 122.743 PRESSAVG: 44154500 -36.0509 -28.194 -33.2076 -28.194 -17.296 25.1653 -33.2076 25.1653 13.68 GPRESSAVG: 44154500 -35.9906 -29.1625 -33.9722 -28.518 -18.2468 25.3929 -30.7276 23.7285 13.0239 TIMING: 44154500 CPU: 14322.8, 0.00844991/step Wall: 14322.8, 0.00844992/step, 13.7206 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44154500 1850.0363 10380.0316 6877.9717 81.5217 -67914.8948 -532.3965 0.0000 0.0000 22056.0772 -27201.6527 311.7337 -49257.7300 -27024.2166 311.1467 240.7903 223.6252 311058.5443 -13.2223 -13.7378 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 -217.623 -98.8156 -408.505 -98.8156 -112.38 -116.79 -408.505 -116.79 61.6057 GPRESSURE: 44155000 -69.3398 -273.669 -502.269 -226.586 -222.446 -16.5976 -298.51 -78.6254 -13.3182 PRESSAVG: 44155000 -45.1114 -35.1311 11.867 -35.1311 88.7968 -1.59381 11.867 -1.59381 -1.48314 GPRESSAVG: 44155000 -45.2196 -36.5261 13.4308 -34.8654 87.7544 -3.07437 11.288 -1.37207 -3.52459 TIMING: 44155000 CPU: 14327, 0.00847542/step Wall: 14327, 0.00847542/step, 13.7608 hours remaining, 3856.718750 MB of memory 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 1854.7706 10457.1813 6855.7273 80.7538 -67765.5543 -795.1140 0.0000 0.0000 21976.0422 -27336.1931 310.6025 -49312.2353 -27168.0650 310.7935 -89.4658 -101.7013 311395.1311 14.0674 13.0034 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44155000 LDB: ============= START OF LOAD BALANCING ============== 14329.9 LDB: ============== END OF LOAD BALANCING =============== 14329.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14329.9 LDB: ============= START OF LOAD BALANCING ============== 14330.2 LDB: Largest compute 130 load 0.049632 is 16.5% of average load 0.300530 LDB: Average compute 0.010260 is 3.4% of average load 0.300530 LDB: TIME 14330.2 LOAD: AVG 0.30053 MAX 0.329832 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 14330.2 LOAD: AVG 0.30053 MAX 0.329832 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 14330.2 LOAD: AVG 0.30053 MAX 0.316864 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 14330.2 LDB: =============== DONE WITH MIGRATION ================ 14330.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44155500 -860.302 -377.849 65.2579 -377.849 186.044 -93.1186 65.2579 -93.1186 872.032 GPRESSURE: 44155500 -814.498 -360.435 28.0142 -245.288 76.1586 -22.5182 -6.59438 -130.663 946.001 PRESSAVG: 44155500 -19.8156 -62.0846 -50.1693 -62.0846 29.313 56.6962 -50.1693 56.6962 4.50244 GPRESSAVG: 44155500 -19.3624 -62.5035 -52.3298 -60.9319 27.3637 59.0068 -49.5491 54.5169 4.64573 TIMING: 44155500 CPU: 14331.3, 0.00849811/step Wall: 14331.3, 0.0084981/step, 13.7964 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44155500 1813.5977 10457.1446 6881.9190 86.0116 -68081.8828 -387.5948 0.0000 0.0000 21914.2497 -27316.5550 309.7292 -49230.8047 -27138.6171 310.7946 65.9248 69.2205 311679.6502 4.6666 4.2157 PRESSURE: 44156000 328.159 -21.0102 175.11 -21.0102 54.0757 7.16148 175.11 7.16148 -500.968 GPRESSURE: 44156000 273.438 -46.4548 248.645 -64.3113 33.5298 59.4013 83.955 134.171 -345.519 PRESSAVG: 44156000 -55.313 -18.4727 38.4627 -18.4727 11.9063 63.8407 38.4627 63.8407 6.82379 GPRESSAVG: 44156000 -56.1535 -16.6632 39.1235 -19.9028 11.3201 64.4635 35.8495 64.5773 7.81968 TIMING: 44156000 CPU: 14335.5, 0.00843979/step Wall: 14335.5, 0.00843979/step, 13.7006 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44156000 1902.2947 10178.8365 6831.5470 82.4701 -67860.8582 -617.2984 0.0000 0.0000 21695.1324 -27787.8758 306.6322 -49483.0082 -27620.2004 309.0329 -39.5775 -12.8503 311007.5265 -12.1943 -12.3379 PRESSURE: 44156500 -4.51732 139.2 64.8989 139.2 471.798 -17.364 64.8989 -17.364 182.931 GPRESSURE: 44156500 170.637 162.052 -112.714 159.412 257.614 -138.183 153.418 -101.325 312.184 PRESSAVG: 44156500 -43.7817 -19.8735 7.37811 -19.8735 68.9053 -13.2858 7.37811 -13.2858 24.971 GPRESSAVG: 44156500 -44.2689 -24.057 7.75567 -19.5457 67.1033 -12.4655 7.77819 -14.3998 26.8921 TIMING: 44156500 CPU: 14339.7, 0.00845535/step Wall: 14339.7, 0.00845535/step, 13.7247 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44156500 1898.6908 10376.8711 6893.6065 77.4689 -67926.9002 -558.1973 0.0000 0.0000 21799.7711 -27438.6892 308.1112 -49238.4603 -27274.9215 307.9573 216.7372 246.8117 311381.2257 16.6982 16.5755 LDB: ============= START OF LOAD BALANCING ============== 14343.4 LDB: ============== END OF LOAD BALANCING =============== 14343.4 LDB: =============== DONE WITH MIGRATION ================ 14343.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14343.8 LDB: Largest compute 130 load 0.046878 is 15.6% of average load 0.301223 LDB: Average compute 0.010245 is 3.4% of average load 0.301223 LDB: TIME 14343.8 LOAD: AVG 0.301223 MAX 0.327326 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 14343.8 LOAD: AVG 0.301223 MAX 0.327326 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 14343.8 LOAD: AVG 0.301223 MAX 0.317643 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 14343.8 LDB: =============== DONE WITH MIGRATION ================ 14343.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44157000 192.867 221.619 -373.45 221.619 258.733 -53.2676 -373.45 -53.2676 189.684 GPRESSURE: 44157000 136.775 197.838 -333.623 91.2438 253.274 -82.7244 -565.919 177.469 244.093 PRESSAVG: 44157000 -7.91013 60.0312 29.4313 60.0312 -7.5935 -6.36572 29.4313 -6.36572 -8.67198 GPRESSAVG: 44157000 -7.7674 61.8636 30.4945 61.6087 -6.64444 -7.74942 29.258 -4.53541 -6.79578 TIMING: 44157000 CPU: 14344, 0.00852325/step Wall: 14344, 0.00852325/step, 13.8337 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44157000 1864.5634 10583.9641 6839.0269 79.7752 -67810.8884 -574.4730 0.0000 0.0000 22032.0512 -26985.9806 311.3941 -49018.0317 -26821.1869 311.1064 213.7613 211.3805 312327.8564 -8.0585 -7.0692 PRESSURE: 44157500 289.714 42.7231 343.724 42.7231 566.475 -118.848 343.724 -118.848 732.732 GPRESSURE: 44157500 278.686 262.86 407.127 192.397 679.189 -69.2621 106.497 -43.341 681.974 PRESSAVG: 44157500 -18.9171 5.64758 29.9515 5.64758 23.168 -66.5136 29.9515 -66.5136 14.8848 GPRESSAVG: 44157500 -17.9075 5.43048 30.1471 5.98435 23.5799 -66.1622 31.5012 -64.5846 15.1334 TIMING: 44157500 CPU: 14348.2, 0.00847007/step Wall: 14348.2, 0.00847007/step, 13.7462 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44157500 1885.9557 10403.3577 6854.2491 86.7958 -68019.4846 -513.3894 0.0000 0.0000 22201.5225 -27100.9932 313.7894 -49302.5157 -26926.1190 311.6865 529.6402 546.6163 310105.9878 6.3785 6.9353 PRESSURE: 44158000 278.384 -34.8976 -321.143 -34.8976 329.622 184.233 -321.143 184.233 53.8316 GPRESSURE: 44158000 340.601 -227.121 -335.201 59.9741 247.616 127.341 -359.58 293.753 1.2654 PRESSAVG: 44158000 -37.7459 5.70913 -14.5283 5.70913 51.9915 8.74155 -14.5283 8.74155 -22.6343 GPRESSAVG: 44158000 -39.019 5.3357 -15.7085 4.65883 50.9751 9.10233 -14.7743 7.49151 -23.9237 TIMING: 44158000 CPU: 14352.5, 0.00856021/step Wall: 14352.5, 0.00856021/step, 13.8913 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44158000 1841.1664 10457.2040 6888.5388 72.1384 -67892.2096 -581.9669 0.0000 0.0000 22012.2798 -27202.8490 311.1147 -49215.1288 -27029.5245 311.6790 220.6123 196.4942 311057.2130 -2.7963 -3.9892 LDB: ============= START OF LOAD BALANCING ============== 14357.1 LDB: ============== END OF LOAD BALANCING =============== 14357.1 LDB: =============== DONE WITH MIGRATION ================ 14357.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14357.4 LDB: Largest compute 145 load 0.042671 is 14.2% of average load 0.300931 LDB: Average compute 0.010272 is 3.4% of average load 0.300931 LDB: TIME 14357.4 LOAD: AVG 0.300931 MAX 0.336531 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 14357.4 LOAD: AVG 0.300931 MAX 0.336531 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 14357.4 LOAD: AVG 0.300931 MAX 0.317402 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 14357.4 LDB: =============== DONE WITH MIGRATION ================ 14357.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44158500 -62.1253 -6.80845 -32.7206 -6.80845 219.438 -54.1946 -32.7206 -54.1946 -604.71 GPRESSURE: 44158500 15.4976 234.286 -1.59007 22.6767 220.461 108.21 74.179 -0.263865 -666.783 PRESSAVG: 44158500 -21.8323 -5.90363 48.6083 -5.90363 43.5083 15.2119 48.6083 15.2119 23.7242 GPRESSAVG: 44158500 -19.5907 -4.73555 49.583 -6.45587 42.7362 17.1861 48.1376 17.7617 24.9446 TIMING: 44158500 CPU: 14356.8, 0.00860496/step Wall: 14356.8, 0.00860496/step, 13.9627 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44158500 1879.4797 10385.5506 6838.2040 86.6257 -67695.8623 -712.3640 0.0000 0.0000 21805.3369 -27413.0295 308.1898 -49218.3664 -27231.6766 309.8944 -149.1324 -143.6081 310538.5424 15.1334 16.0300 PRESSURE: 44159000 151.492 155.564 -37.3042 155.564 40.5971 -225.998 -37.3042 -225.998 148.351 GPRESSURE: 44159000 84.359 -14.0833 8.2114 167.228 73.6865 -122.548 -19.0099 -288.756 193.416 PRESSAVG: 44159000 4.32727 -46.4304 14.7886 -46.4304 -29.5473 -69.5128 14.7886 -69.5128 5.28943 GPRESSAVG: 44159000 4.4133 -46.1756 15.227 -44.8892 -28.6259 -69.5404 14.6248 -72.0736 6.44482 TIMING: 44159000 CPU: 14361.1, 0.00851956/step Wall: 14361.1, 0.00851956/step, 13.823 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44159000 1871.9071 10497.7931 6919.8364 89.2885 -67655.1231 -798.1184 0.0000 0.0000 21911.5079 -27162.9086 309.6904 -49074.4165 -26996.5851 310.6241 113.4802 117.1538 310510.8361 -6.6435 -5.9226 PRESSURE: 44159500 -268.988 -126.267 60.3145 -126.267 -396.096 -11.8774 60.3145 -11.8774 -94.8879 GPRESSURE: 44159500 -492.522 -128.467 96.4485 -173.208 -237.342 86.8867 45.8633 130.035 23.0886 PRESSAVG: 44159500 -34.6778 0.338924 43.8689 0.338924 82.8934 -34.424 43.8689 -34.424 -13.5951 GPRESSAVG: 44159500 -33.6329 0.859172 44.3762 -0.386526 82.5416 -36.665 42.6546 -31.6561 -14.7269 TIMING: 44159500 CPU: 14365.4, 0.00857486/step Wall: 14365.4, 0.00857486/step, 13.9115 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44159500 1852.6488 10388.3998 6805.9578 83.1063 -67892.8641 -689.6291 0.0000 0.0000 22050.8464 -27401.5342 311.6598 -49452.3806 -27222.1532 311.1395 -253.3240 -235.5920 309713.3835 11.5402 11.3939 LDB: ============= START OF LOAD BALANCING ============== 14370.7 LDB: ============== END OF LOAD BALANCING =============== 14370.7 LDB: =============== DONE WITH MIGRATION ================ 14370.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14371.1 LDB: Largest compute 2942 load 0.044429 is 14.8% of average load 0.300659 LDB: Average compute 0.010237 is 3.4% of average load 0.300659 LDB: TIME 14371.1 LOAD: AVG 0.300659 MAX 0.325615 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 14371.1 LOAD: AVG 0.300659 MAX 0.325615 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 14371.1 LOAD: AVG 0.300659 MAX 0.317064 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 14371.1 LDB: =============== DONE WITH MIGRATION ================ 14371.1 Info: useSync: 1 useProxySync: 0 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 218.889 218.243 154.363 218.243 294.573 -24.3204 154.363 -24.3204 -78.1592 GPRESSURE: 44160000 182.608 58.5495 200.942 260.447 324.181 95.1688 270.889 37.6213 57.8837 PRESSAVG: 44160000 2.98114 42.1593 12.4625 42.1593 48.4089 8.55704 12.4625 8.55704 -22.2306 GPRESSAVG: 44160000 2.93032 44.7436 14.9571 41.5975 48.6321 6.89038 12.2283 9.18264 -22.7624 TIMING: 44160000 CPU: 14369.6, 0.00849875/step Wall: 14369.6, 0.00849875/step, 13.7869 hours remaining, 3856.718750 MB of memory 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 1899.3410 10378.5649 6819.6093 71.8394 -68057.5647 -545.5294 0.0000 0.0000 21952.0505 -27481.6890 310.2634 -49433.7395 -27310.1033 309.0670 145.1009 188.2244 310000.7761 9.7198 9.6000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44160000 PRESSURE: 44160500 4.87785 -80.2995 161.258 -80.2995 437.566 134.251 161.258 134.251 -15.7128 GPRESSURE: 44160500 5.54032 -129.299 113.33 -218.862 426.128 181.793 63.8692 163.961 24.2919 PRESSAVG: 44160500 -50.0403 19.5125 94.9049 19.5125 72.3414 37.3927 94.9049 37.3927 6.85782 GPRESSAVG: 44160500 -50.5802 18.2135 93.588 17.4142 71.2182 37.3919 93.9901 37.1659 8.15902 TIMING: 44160500 CPU: 14373.9, 0.00847192/step Wall: 14373.9, 0.00847192/step, 13.7422 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44160500 1880.0088 10359.4447 6845.8742 83.2243 -67807.9057 -699.8491 0.0000 0.0000 21913.8222 -27425.3806 309.7231 -49339.2028 -27259.4228 309.8486 142.2437 151.9866 309707.0936 9.7197 9.5990 PRESSURE: 44161000 -413.916 -476.314 266.959 -476.314 172.554 361.741 266.959 361.741 -144.406 GPRESSURE: 44161000 -431.382 -469.518 222.554 -265.496 148.689 298.817 75.5717 367.887 -35.2831 PRESSAVG: 44161000 -17.1559 24.4915 24.7846 24.4915 77.2682 2.53822 24.7846 2.53822 35.3012 GPRESSAVG: 44161000 -18.2479 24.1136 24.5253 25.2138 78.4538 3.7429 23.9524 1.58981 34.8166 TIMING: 44161000 CPU: 14378.1, 0.00850837/step Wall: 14378.1, 0.00850837/step, 13.8001 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44161000 1869.0581 10288.3256 6869.6522 85.3853 -68023.4893 -685.1976 0.0000 0.0000 21914.1027 -27682.1630 309.7271 -49596.2657 -27513.1869 309.5339 -128.5892 -105.9919 309667.8788 31.8045 31.6742 PRESSURE: 44161500 -474.155 -108.68 140.106 -108.68 353.557 -167.585 140.106 -167.585 -211.84 GPRESSURE: 44161500 -342.397 -178.482 102.399 -236.109 120.988 4.70632 126.58 -29.778 -53.6446 PRESSAVG: 44161500 -36.4493 42.8754 -26.1489 42.8754 58.3584 15.1129 -26.1489 15.1129 -3.48047 GPRESSAVG: 44161500 -37.1922 42.8677 -25.6594 45.5695 56.2524 16.412 -24.9893 14.0361 -1.18551 TIMING: 44161500 CPU: 14382.4, 0.00855772/step Wall: 14382.4, 0.00855772/step, 13.879 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44161500 1897.1187 10275.4677 6853.0731 87.3395 -67837.6206 -707.4859 0.0000 0.0000 21784.5044 -27647.6031 307.8954 -49432.1075 -27478.8412 308.9652 -110.8128 -91.6844 309482.0050 6.1429 5.9582 LDB: ============= START OF LOAD BALANCING ============== 14384.4 LDB: ============== END OF LOAD BALANCING =============== 14384.4 LDB: =============== DONE WITH MIGRATION ================ 14384.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14384.7 LDB: Largest compute 130 load 0.045920 is 15.2% of average load 0.301993 LDB: Average compute 0.010280 is 3.4% of average load 0.301993 LDB: TIME 14384.7 LOAD: AVG 0.301993 MAX 0.337655 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 14384.7 LOAD: AVG 0.301993 MAX 0.337655 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 14384.7 LOAD: AVG 0.301993 MAX 0.318478 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 14384.7 LDB: =============== DONE WITH MIGRATION ================ 14384.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44162000 -779.422 350.931 84.9868 350.931 62.6294 -135.817 84.9868 -135.817 -524.165 GPRESSURE: 44162000 -619.538 234.873 75.3696 436.952 -104.91 8.42734 57.3136 -156.308 -539.667 PRESSAVG: 44162000 -25.6195 45.054 2.23727 45.054 48.2899 51.7478 2.23727 51.7478 8.23749 GPRESSAVG: 44162000 -23.5069 42.874 1.26659 45.3958 48.7864 51.746 2.99586 51.1744 8.26295 TIMING: 44162000 CPU: 14386.7, 0.00862581/step Wall: 14386.7, 0.00862581/step, 13.9882 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44162000 1906.1740 10420.2403 6821.9754 81.1396 -67662.1182 -911.1033 0.0000 0.0000 21790.1331 -27553.5591 307.9749 -49343.6922 -27386.7934 309.4932 -413.6524 -421.3716 311002.5915 10.3026 11.1808 PRESSURE: 44162500 -589.155 -303.62 282.556 -303.62 -245.186 -272.995 282.556 -272.995 168.84 GPRESSURE: 44162500 -518.21 -288.571 288.649 -297.969 -146.388 -154.245 250.758 -172.933 70.6587 PRESSAVG: 44162500 -65.5799 -11.5266 0.775925 -11.5266 32.8399 29.272 0.775925 29.272 11.6497 GPRESSAVG: 44162500 -64.1561 -11.4777 2.24773 -10.5778 31.6575 27.6988 0.586967 30.3075 11.4052 TIMING: 44162500 CPU: 14391, 0.00855656/step Wall: 14391, 0.00855656/step, 13.8747 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44162500 1919.4582 10350.6334 6882.0886 77.0428 -67756.7943 -802.8520 0.0000 0.0000 21901.6244 -27428.7990 309.5507 -49330.4234 -27261.9933 309.1564 -221.8336 -197.9798 310132.1048 -7.0301 -7.0311 PRESSURE: 44163000 -144.76 8.42846 81.0166 8.42846 283.051 -154.579 81.0166 -154.579 936.579 GPRESSURE: 44163000 -91.6595 -55.5371 211.786 29.4511 243.447 -112.094 297.659 -156.243 981.53 PRESSAVG: 44163000 -42.5935 -80.8689 36.8716 -80.8689 85.0931 14.6185 36.8716 14.6185 17.1786 GPRESSAVG: 44163000 -43.6208 -78.2632 36.2545 -83.7814 83.8108 14.1149 37.7947 15.3378 17.6854 TIMING: 44163000 CPU: 14395.2, 0.00847773/step Wall: 14395.2, 0.00847773/step, 13.7457 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44163000 1902.4866 10270.5328 6893.0016 94.7490 -67700.6836 -727.9672 0.0000 0.0000 21969.1786 -27298.7022 310.5055 -49267.8808 -27120.9700 309.6518 358.2899 377.7725 310167.5135 19.8927 19.2918 LDB: ============= START OF LOAD BALANCING ============== 14398 LDB: ============== END OF LOAD BALANCING =============== 14398 LDB: =============== DONE WITH MIGRATION ================ 14398 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14398.4 LDB: Largest compute 130 load 0.045989 is 15.2% of average load 0.302078 LDB: Average compute 0.010270 is 3.4% of average load 0.302078 LDB: TIME 14398.4 LOAD: AVG 0.302078 MAX 0.325408 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 14398.4 LOAD: AVG 0.302078 MAX 0.325408 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 14398.4 LOAD: AVG 0.302078 MAX 0.318645 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 14398.4 LDB: =============== DONE WITH MIGRATION ================ 14398.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44163500 72.7512 48.317 239.835 48.317 1238.99 8.45537 239.835 8.45537 398.103 GPRESSURE: 44163500 237.014 4.40728 173.975 -125.074 1118.66 -30.0344 253.405 290.638 383.935 PRESSAVG: 44163500 -39.3218 32.6371 4.1877 32.6371 77.4792 45.3445 4.1877 45.3445 -4.17262 GPRESSAVG: 44163500 -38.1024 30.4868 5.04044 33.0443 76.4523 43.7841 3.25049 47.1535 -6.10854 TIMING: 44163500 CPU: 14399.5, 0.00851349/step Wall: 14399.5, 0.00851349/step, 13.8025 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44163500 1867.4794 10393.2025 6833.4363 93.2405 -68097.9655 -436.8960 0.0000 0.0000 21900.8876 -27446.6153 309.5403 -49347.5029 -27271.8463 310.5757 569.9478 579.8704 308204.5346 11.3282 10.7471 PRESSURE: 44164000 -195.78 -59.1191 -641.362 -59.1191 -416.049 446.38 -641.362 446.38 -144.061 GPRESSURE: 44164000 -324.26 -10.4137 -540.317 60.3109 -333.057 316.794 -506.59 185.897 -123.792 PRESSAVG: 44164000 -8.105 -39.3625 -28.2729 -39.3625 -25.3054 20.2457 -28.2729 20.2457 4.70807 GPRESSAVG: 44164000 -9.44061 -38.088 -26.7179 -40.3957 -26.2883 21.6162 -26.9094 19.632 3.66449 TIMING: 44164000 CPU: 14403.7, 0.00852931/step Wall: 14403.7, 0.00852931/step, 13.827 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44164000 1932.6869 10345.2427 6800.7808 85.0826 -68024.3545 -706.6351 0.0000 0.0000 21908.8675 -27658.3292 309.6531 -49567.1967 -27495.5649 309.1886 -251.9635 -260.3695 311050.4816 -9.5675 -10.6882 PRESSURE: 44164500 422.716 153.17 16.2674 153.17 -58.1057 -76.3144 16.2674 -76.3144 663.517 GPRESSURE: 44164500 563.236 161.703 -1.08554 57.4602 1.93311 15.904 -47.6557 -132.743 531.347 PRESSAVG: 44164500 -10.3912 -29.7456 53.0827 -29.7456 22.524 56.3107 53.0827 56.3107 -54.7409 GPRESSAVG: 44164500 -11.6181 -29.3426 51.9203 -30.166 22.2113 55.2061 53.0962 57.6325 -54.4791 TIMING: 44164500 CPU: 14408, 0.00849306/step Wall: 14408, 0.00849306/step, 13.767 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44164500 1905.0011 10331.9241 6841.3602 82.9117 -68215.7214 -520.8110 0.0000 0.0000 21977.4066 -27597.9287 310.6218 -49575.3354 -27428.7785 308.7090 342.7091 365.5057 309288.2142 -14.2027 -14.6286 LDB: ============= START OF LOAD BALANCING ============== 14411.7 LDB: ============== END OF LOAD BALANCING =============== 14411.7 LDB: =============== DONE WITH MIGRATION ================ 14411.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14412 LDB: Largest compute 2942 load 0.041616 is 13.8% of average load 0.301628 LDB: Average compute 0.010281 is 3.4% of average load 0.301628 LDB: TIME 14412 LOAD: AVG 0.301628 MAX 0.331059 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 14412 LOAD: AVG 0.301628 MAX 0.331059 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 14412 LOAD: AVG 0.301628 MAX 0.317421 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 14412 LDB: =============== DONE WITH MIGRATION ================ 14412 Info: useSync: 1 useProxySync: 0 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 -141.957 -66.5022 -198.109 -66.5022 236.682 402.359 -198.109 402.359 -260.359 GPRESSURE: 44165000 -299.338 179.564 -10.6333 -34.5445 192.124 256.933 -245.141 562.786 -7.1889 PRESSAVG: 44165000 74.5429 -9.23397 7.93636 -9.23397 -0.877267 71.0137 7.93636 71.0137 13.4945 GPRESSAVG: 44165000 73.5859 -7.40047 7.52001 -9.76796 -0.0777746 71.4762 7.28744 71.5149 14.3101 TIMING: 44165000 CPU: 14412.3, 0.00865831/step Wall: 14412.3, 0.00865831/step, 14.0337 hours remaining, 3856.718750 MB of memory 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 1857.7552 10369.9972 6869.1621 97.2804 -67877.3956 -683.4451 0.0000 0.0000 21842.4467 -27524.1991 308.7143 -49366.6458 -27347.0377 308.9826 -55.2112 -38.1345 309498.6858 29.0534 29.2727 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44165000 PRESSURE: 44165500 705.837 132.502 -122.327 132.502 -273.292 164.217 -122.327 164.217 332.04 GPRESSURE: 44165500 656.088 75.0509 108.879 144.533 -55.6646 283.497 -352.261 80.0494 228.08 PRESSAVG: 44165500 45.4128 52.5591 13.5187 52.5591 -19.8723 88.0855 13.5187 88.0855 31.6602 GPRESSAVG: 44165500 45.9608 52.1932 12.2761 50.8924 -17.4069 87.2205 10.3105 88.1528 31.5518 TIMING: 44165500 CPU: 14416.6, 0.00848495/step Wall: 14416.6, 0.00848495/step, 13.7515 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44165500 1874.2927 10487.1913 6833.1647 82.5910 -68159.0674 -479.8217 0.0000 0.0000 21657.1928 -27704.4567 306.0960 -49361.6495 -27544.2081 308.8643 254.8615 276.1679 310463.4923 19.0669 20.0352 PRESSURE: 44166000 -536.977 -81.733 233.803 -81.733 98.3037 262.467 233.803 262.467 799.829 GPRESSURE: 44166000 -492.88 41.0575 136.106 -208.006 78.7805 371.393 211.835 122.203 804.16 PRESSAVG: 44166000 1.11151 22.6397 54.232 22.6397 10.8826 14.7975 54.232 14.7975 13.7596 GPRESSAVG: 44166000 0.667789 27.4486 55.1279 22.2006 9.0473 14.5871 54.2291 16.1074 14.8783 TIMING: 44166000 CPU: 14420.8, 0.00848113/step Wall: 14420.8, 0.00848114/step, 13.7442 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44166000 1826.0112 10277.5095 6871.5903 73.6946 -67781.5342 -757.5313 0.0000 0.0000 22162.1603 -27328.0997 313.2331 -49490.2600 -27145.6786 309.6808 120.3852 130.0202 310080.6918 8.5846 8.1978 LDB: ============= START OF LOAD BALANCING ============== 14425.3 LDB: ============== END OF LOAD BALANCING =============== 14425.3 LDB: =============== DONE WITH MIGRATION ================ 14425.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14425.6 LDB: Largest compute 130 load 0.043668 is 14.6% of average load 0.299974 LDB: Average compute 0.010238 is 3.4% of average load 0.299974 LDB: TIME 14425.6 LOAD: AVG 0.299974 MAX 0.331639 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 14425.6 LOAD: AVG 0.299974 MAX 0.331639 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 14425.7 LOAD: AVG 0.299974 MAX 0.316046 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 14425.7 LDB: =============== DONE WITH MIGRATION ================ 14425.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44166500 31.4541 -0.765445 -18.8172 -0.765445 681.073 140.349 -18.8172 140.349 -263.059 GPRESSURE: 44166500 62.7261 78.5697 -22.7065 143.289 661.849 -91.8328 65.2314 280.349 -334.549 PRESSAVG: 44166500 -30.3572 24.4885 -0.3747 24.4885 -20.9233 11.8971 -0.3747 11.8971 21.5829 GPRESSAVG: 44166500 -30.8144 24.8227 -0.207871 22.9255 -20.829 12.1775 0.879531 13.1581 21.7798 TIMING: 44166500 CPU: 14425, 0.00847926/step Wall: 14425, 0.00847926/step, 13.7399 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44166500 1797.7111 10323.7263 6843.1791 86.3892 -67922.1935 -551.4776 0.0000 0.0000 21901.0671 -27521.5983 309.5428 -49422.6654 -27353.1496 310.7569 149.8227 130.0088 311191.5267 -9.8992 -9.9545 PRESSURE: 44167000 148.282 149.942 -188.258 149.942 -694.541 1.09046 -188.258 1.09046 -386.514 GPRESSURE: 44167000 -6.13091 178.058 -243.71 77.6618 -661.778 193.596 -99.7392 -119.553 -188.402 PRESSAVG: 44167000 69.1458 13.1174 17.9059 13.1174 -28.8852 -9.30875 17.9059 -9.30875 -31.697 GPRESSAVG: 44167000 71.5631 13.7618 19.0957 13.2236 -29.6404 -8.65276 15.2141 -9.72492 -31.0641 TIMING: 44167000 CPU: 14429.3, 0.00854844/step Wall: 14429.3, 0.00854844/step, 13.8508 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44167000 1859.1857 10318.9969 6846.5834 73.0168 -67684.3895 -815.5404 0.0000 0.0000 22032.6998 -27369.4473 311.4033 -49402.1471 -27192.1229 309.4058 -310.9244 -285.4369 311665.4130 2.8545 3.6196 PRESSURE: 44167500 -284.219 296.98 76.8631 296.98 -559.319 -380.357 76.8631 -380.357 -80.7287 GPRESSURE: 44167500 -108.174 291.15 220.353 175.64 -509.223 -152.071 5.5112 -444.711 -309.322 PRESSAVG: 44167500 -0.680182 -1.1786 59.251 -1.1786 -73.4047 76.4623 59.251 76.4623 -28.9366 GPRESSAVG: 44167500 -2.61 -0.88217 59.1264 -1.20387 -72.024 77.5722 59.1455 75.8408 -29.7187 TIMING: 44167500 CPU: 14433.5, 0.00843601/step Wall: 14433.5, 0.00843601/step, 13.6675 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44167500 1895.2915 10289.9313 6854.2099 85.8943 -67862.0127 -679.9625 0.0000 0.0000 21829.2150 -27587.4332 308.5273 -49416.6482 -27416.9269 309.3304 -308.0887 -308.9065 313023.3231 -34.3405 -34.7842 LDB: ============= START OF LOAD BALANCING ============== 14438.9 LDB: ============== END OF LOAD BALANCING =============== 14438.9 LDB: =============== DONE WITH MIGRATION ================ 14438.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14439.2 LDB: Largest compute 130 load 0.043114 is 14.4% of average load 0.299718 LDB: Average compute 0.010228 is 3.4% of average load 0.299718 LDB: TIME 14439.2 LOAD: AVG 0.299718 MAX 0.325062 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 14439.3 LOAD: AVG 0.299718 MAX 0.325062 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 14439.3 LOAD: AVG 0.299718 MAX 0.315899 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 14439.3 LDB: =============== DONE WITH MIGRATION ================ 14439.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44168000 -502.749 -43.412 -237.628 -43.412 -34.0295 69.5504 -237.628 69.5504 -195.584 GPRESSURE: 44168000 -471.869 -15.9933 -142.352 -74.5816 -34.7516 28.0617 -279.333 -49.2764 -253.166 PRESSAVG: 44168000 60.4962 -44.1576 -8.16114 -44.1576 -9.62889 11.1274 -8.16114 11.1274 45.8644 GPRESSAVG: 44168000 61.2547 -42.5748 -6.20549 -43.8981 -8.68026 10.1916 -7.98929 9.15892 43.8095 TIMING: 44168000 CPU: 14437.8, 0.0085303/step Wall: 14437.8, 0.0085303/step, 13.8191 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44168000 1827.9183 10354.8935 6835.0620 77.4703 -67781.1255 -789.9319 0.0000 0.0000 21878.8899 -27596.8235 309.2294 -49475.7134 -27424.1607 308.3245 -244.1208 -253.2624 311797.4666 32.2439 32.1280 PRESSURE: 44168500 -173.506 -341.786 -221.157 -341.786 -249.593 -229.196 -221.157 -229.196 290.54 GPRESSURE: 44168500 -261.221 -217.53 -30.8024 -238.731 -204.963 -179.176 -87.4264 -315.676 300.103 PRESSAVG: 44168500 -23.354 -36.3532 48.4062 -36.3532 -21.6711 57.6694 48.4062 57.6694 -1.37337 GPRESSAVG: 44168500 -24.2381 -38.1622 47.9893 -36.6228 -21.912 57.3875 49.9536 58.8926 0.650915 TIMING: 44168500 CPU: 14442, 0.00845303/step Wall: 14442, 0.00845303/step, 13.6927 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44168500 1873.9283 10408.8972 6857.0898 83.3932 -67931.4872 -672.2771 0.0000 0.0000 21900.0408 -27480.4150 309.5283 -49380.4558 -27316.6032 309.4345 -44.1865 -55.3604 311637.3300 -15.4662 -15.1664 PRESSURE: 44169000 -554.603 -153.383 -414.465 -153.383 -386.343 603.138 -414.465 603.138 -255.66 GPRESSURE: 44169000 -563.81 -37.4623 -508.983 -276.844 -245.88 353.71 -347.154 471.357 -374.386 PRESSAVG: 44169000 12.7683 -4.9673 16.3129 -4.9673 -32.618 63.6878 16.3129 63.6878 6.50784 GPRESSAVG: 44169000 13.4958 -5.2493 13.6791 -3.43987 -31.5314 64.0155 17.3495 62.1071 5.52271 TIMING: 44169000 CPU: 14446.3, 0.00848868/step Wall: 14446.3, 0.00848868/step, 13.7493 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44169000 1894.2420 10365.6543 6878.2598 76.9203 -68066.2859 -629.4636 0.0000 0.0000 21916.9545 -27563.7187 309.7674 -49480.6732 -27392.3961 308.5974 -398.8684 -394.6922 311913.1971 -4.4473 -4.1710 PRESSURE: 44169500 -70.2948 -93.7243 132.158 -93.7243 154.08 110.923 132.158 110.923 -166.654 GPRESSURE: 44169500 -45.6333 105.114 304.94 -171.3 295.394 98.9293 235.481 -60.5073 -295.856 PRESSAVG: 44169500 -33.5699 11.5372 -69.1466 11.5372 10.3431 -9.04404 -69.1466 -9.04404 23.1058 GPRESSAVG: 44169500 -31.6363 12.8336 -69.5361 11.8371 10.5871 -9.09272 -69.875 -6.97233 23.2021 TIMING: 44169500 CPU: 14450.5, 0.00847586/step Wall: 14450.5, 0.00847586/step, 13.7274 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44169500 1892.6339 10330.0539 6848.5992 84.1515 -67886.1931 -527.6212 0.0000 0.0000 22007.2514 -27251.1243 311.0436 -49258.3757 -27079.4498 310.3124 -27.6232 -15.3650 312405.8985 -0.0403 0.7176 LDB: ============= START OF LOAD BALANCING ============== 14452.5 LDB: ============== END OF LOAD BALANCING =============== 14452.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14452.5 LDB: ============= START OF LOAD BALANCING ============== 14452.8 LDB: Largest compute 98 load 0.044359 is 14.8% of average load 0.299446 LDB: Average compute 0.010209 is 3.4% of average load 0.299446 LDB: TIME 14452.8 LOAD: AVG 0.299446 MAX 0.320625 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 14452.8 LOAD: AVG 0.299446 MAX 0.320625 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 14452.8 LOAD: AVG 0.299446 MAX 0.315628 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 14452.8 LDB: =============== DONE WITH MIGRATION ================ 14452.8 Info: useSync: 1 useProxySync: 0 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 -56.316 -76.7688 36.724 -76.7688 -129.673 -10.4057 36.724 -10.4057 86.0026 GPRESSURE: 44170000 -25.7577 -44.5752 63.8525 -193.474 -170.197 149.339 -85.6798 0.623095 127.488 PRESSAVG: 44170000 -25.258 -48.0059 -16.5803 -48.0059 61.0341 35.0598 -16.5803 35.0598 -28.7823 GPRESSAVG: 44170000 -26.487 -48.7439 -17.1062 -49.2229 60.7167 33.1142 -19.1527 36.2868 -29.6194 TIMING: 44170000 CPU: 14454.8, 0.0085406/step Wall: 14454.8, 0.0085406/step, 13.831 hours remaining, 3856.718750 MB of memory 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 1871.9450 10414.6979 6781.3801 88.1581 -67639.4003 -651.7233 0.0000 0.0000 22044.1227 -27090.8198 311.5648 -49134.9425 -26906.1464 310.7312 -33.3288 -22.8224 311536.7441 2.3313 1.5368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44170000 PRESSURE: 44170500 -602.839 -25.2577 -151.746 -25.2577 -504.479 -161.364 -151.746 -161.364 -390.504 GPRESSURE: 44170500 -604.397 52.3509 -71.1111 -61.0616 -324.547 -178.037 -94.8612 -93.9017 -544.555 PRESSAVG: 44170500 -51.3934 -4.45805 15.0686 -4.45805 41.4975 -16.8248 15.0686 -16.8248 11.2311 GPRESSAVG: 44170500 -50.1823 -5.93062 14.9407 -4.3334 43.6209 -17.4805 17.6414 -19.4927 9.99802 TIMING: 44170500 CPU: 14459, 0.00852804/step Wall: 14459, 0.00852804/step, 13.8095 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44170500 1868.5235 10504.4050 6816.1703 103.2032 -67384.6542 -893.0141 0.0000 0.0000 21963.9717 -27021.3945 310.4319 -48985.3662 -26852.1028 311.7488 -499.2739 -491.1662 311564.4563 0.4450 1.1455 PRESSURE: 44171000 -129.929 -186.223 -267.784 -186.223 -288.474 315.604 -267.784 315.604 -305.393 GPRESSURE: 44171000 -126.294 -225.773 -444.646 -312.952 -258.369 342.148 -186.665 452.973 -223.666 PRESSAVG: 44171000 -48.5719 -76.0063 40.4822 -76.0063 -0.318753 -28.9957 40.4822 -28.9957 -3.23863 GPRESSAVG: 44171000 -46.8629 -77.4018 42.2992 -76.1848 -2.24932 -29.9736 38.5751 -29.777 -3.08491 TIMING: 44171000 CPU: 14463.3, 0.00844703/step Wall: 14463.3, 0.00844703/step, 13.6772 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44171000 1873.1163 10257.3829 6855.4305 76.5905 -67952.0056 -412.6739 0.0000 0.0000 22051.0807 -27251.0786 311.6631 -49302.1593 -27080.8659 311.4436 -241.2653 -202.7760 311136.8957 -17.3764 -17.3990 LDB: ============= START OF LOAD BALANCING ============== 14466.1 LDB: ============== END OF LOAD BALANCING =============== 14466.1 LDB: =============== DONE WITH MIGRATION ================ 14466.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14466.4 LDB: Largest compute 130 load 0.044638 is 14.9% of average load 0.299242 LDB: Average compute 0.010238 is 3.4% of average load 0.299242 LDB: TIME 14466.4 LOAD: AVG 0.299242 MAX 0.32326 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 14466.4 LOAD: AVG 0.299242 MAX 0.32326 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 14466.4 LOAD: AVG 0.299242 MAX 0.315623 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 14466.4 LDB: =============== DONE WITH MIGRATION ================ 14466.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44171500 527.611 -211.085 338.975 -211.085 -268.007 -601.339 338.975 -601.339 -199.616 GPRESSURE: 44171500 567.84 -299.598 231.595 -246.053 -207.861 -561.102 243.486 -599.566 -206.941 PRESSAVG: 44171500 -31.5504 -2.74342 62.5139 -2.74342 -53.2745 -33.0068 62.5139 -33.0068 -2.93133 GPRESSAVG: 44171500 -31.0202 -2.20077 63.1289 -3.57282 -51.6835 -31.1297 61.2731 -31.3364 -4.98499 TIMING: 44171500 CPU: 14467.5, 0.00853532/step Wall: 14467.5, 0.00853532/step, 13.8189 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44171500 1911.3965 10347.9151 6829.3859 100.4884 -67563.1358 -672.7687 0.0000 0.0000 21981.3661 -27065.3526 310.6778 -49046.7187 -26890.2660 310.3880 19.9959 51.0128 311851.2282 -29.2521 -29.2296 PRESSURE: 44172000 -506.293 -81.8297 102.327 -81.8297 -216.234 9.14347 102.327 9.14347 297.02 GPRESSURE: 44172000 -511.967 50.7893 40.1902 -152.102 -135.203 7.37534 85.4838 43.5222 339.638 PRESSAVG: 44172000 1.35482 20.4095 63.1883 20.4095 -36.4565 -8.92951 63.1883 -8.92951 -8.2075 GPRESSAVG: 44172000 3.63679 20.9938 62.0796 18.5439 -36.6388 -8.84081 62.6896 -9.512 -9.4655 TIMING: 44172000 CPU: 14471.8, 0.00849687/step Wall: 14471.8, 0.00849687/step, 13.7555 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44172000 1848.5791 10346.9214 6780.7246 81.7893 -67651.3362 -611.9751 0.0000 0.0000 22053.4707 -27151.8262 311.6969 -49205.2969 -26981.3993 311.4312 -141.8354 -102.5108 312276.2587 -14.4364 -14.1558 PRESSURE: 44172500 -312.58 -45.3184 246.613 -45.3184 -399.874 -348.821 246.613 -348.821 -232.924 GPRESSURE: 44172500 -385.191 -65.5561 22.4954 -149.968 -305.268 -394.357 421.222 -452.74 -218.844 PRESSAVG: 44172500 13.6028 26.4427 26.0257 26.4427 35.5472 23.9639 26.0257 23.9639 2.22132 GPRESSAVG: 44172500 11.8437 26.0845 24.3006 24.341 36.922 21.7458 29.0685 26.2473 3.49131 TIMING: 44172500 CPU: 14476, 0.00849238/step Wall: 14476, 0.00849238/step, 13.747 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44172500 1959.9097 10435.4072 6804.2418 95.4860 -67785.9934 -684.4687 0.0000 0.0000 21956.0707 -27219.3468 310.3203 -49175.4175 -27051.9120 311.1990 -315.1263 -303.1010 311722.5705 17.1238 17.4190 LDB: ============= START OF LOAD BALANCING ============== 14479.7 LDB: ============== END OF LOAD BALANCING =============== 14479.7 LDB: =============== DONE WITH MIGRATION ================ 14479.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14480 LDB: Largest compute 130 load 0.042024 is 14.0% of average load 0.299888 LDB: Average compute 0.010228 is 3.4% of average load 0.299888 LDB: TIME 14480 LOAD: AVG 0.299888 MAX 0.324666 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 14480 LOAD: AVG 0.299888 MAX 0.324666 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 14480 LOAD: AVG 0.299888 MAX 0.316354 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 14480 LDB: =============== DONE WITH MIGRATION ================ 14480 Info: useSync: 1 useProxySync: 0 PRESSURE: 44173000 58.6327 14.2561 39.3423 14.2561 -537.729 -124.265 39.3423 -124.265 -265.937 GPRESSURE: 44173000 12.886 72.6419 121.003 -16.3864 -352.365 -32.2145 51.0494 -144.853 -356.047 PRESSAVG: 44173000 32.5536 -40.2392 -28.415 -40.2392 14.3045 -4.10979 -28.415 -4.10979 -24.9721 GPRESSAVG: 44173000 31.7599 -39.4024 -26.9621 -38.9541 17.0021 -3.53552 -30.5235 -4.11851 -26.9708 TIMING: 44173000 CPU: 14480.3, 0.00848254/step Wall: 14480.3, 0.00848254/step, 13.7299 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44173000 1892.6373 10260.1368 6865.8148 77.8723 -67536.3852 -910.0844 0.0000 0.0000 21954.7190 -27395.2895 310.3011 -49350.0085 -27211.4419 309.9649 -248.3444 -231.8421 311321.5819 7.2953 7.2637 PRESSURE: 44173500 265.312 374.598 21.6541 374.598 295.18 -181.732 21.6541 -181.732 -104.271 GPRESSURE: 44173500 280.251 418.354 -129.971 327.276 260.735 -69.7044 12.9398 -143.293 -46.6572 PRESSAVG: 44173500 45.7494 -50.359 -53.9823 -50.359 -34.4622 27.6328 -53.9823 27.6328 28.7698 GPRESSAVG: 44173500 45.5427 -49.0615 -55.7822 -51.7782 -34.557 28.4394 -54.2042 26.1917 29.1641 TIMING: 44173500 CPU: 14484.5, 0.00850724/step Wall: 14484.5, 0.00850724/step, 13.7687 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44173500 1915.2122 10267.7863 6831.0094 83.7301 -67836.5957 -662.1774 0.0000 0.0000 22032.1531 -27368.8820 311.3956 -49401.0351 -27187.4198 309.4582 152.0736 164.7760 309875.0296 13.3523 13.3832 PRESSURE: 44174000 52.845 -354.856 -251.376 -354.856 104.783 135.53 -251.376 135.53 -212.684 GPRESSURE: 44174000 -1.95353 -200.972 -295.207 -338.041 119.46 102.733 -376.235 36.5658 -97.2721 PRESSAVG: 44174000 -37.0398 -64.7053 -12.1605 -64.7053 -8.9585 20.4226 -12.1605 20.4226 10.3846 GPRESSAVG: 44174000 -37.2668 -65.6961 -12.1008 -64.3045 -10.8537 19.5914 -13.5861 19.3646 9.09937 TIMING: 44174000 CPU: 14488.8, 0.00849281/step Wall: 14488.8, 0.00849281/step, 13.7442 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44174000 1920.8452 10420.6523 6854.2236 84.9279 -67956.1311 -494.3045 0.0000 0.0000 21974.5089 -27195.2777 310.5809 -49169.7866 -27028.9326 310.1309 -18.3521 6.7449 310790.8297 -11.8712 -13.0070 LDB: ============= START OF LOAD BALANCING ============== 14493.3 LDB: ============== END OF LOAD BALANCING =============== 14493.3 LDB: =============== DONE WITH MIGRATION ================ 14493.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14493.6 LDB: Largest compute 130 load 0.043465 is 14.5% of average load 0.299686 LDB: Average compute 0.010243 is 3.4% of average load 0.299686 LDB: TIME 14493.6 LOAD: AVG 0.299686 MAX 0.326571 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 14493.6 LOAD: AVG 0.299686 MAX 0.326571 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 14493.6 LOAD: AVG 0.299686 MAX 0.316042 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 14493.6 LDB: =============== DONE WITH MIGRATION ================ 14493.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44174500 211.972 234.512 443.495 234.512 -429.955 -71.0794 443.495 -71.0794 355.442 GPRESSURE: 44174500 92.2135 217.699 496.063 503.898 -164.046 -205.897 404.808 -158.064 283.749 PRESSAVG: 44174500 -41.798 -32.6373 -29.3776 -32.6373 39.0799 -11.2047 -29.3776 -11.2047 6.7132 GPRESSAVG: 44174500 -39.9307 -35.0526 -26.8566 -30.4911 39.0095 -12.1355 -29.8979 -10.5384 6.33645 TIMING: 44174500 CPU: 14493, 0.00848761/step Wall: 14493, 0.00848761/step, 13.7346 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44174500 1843.1366 10356.8707 6915.8990 74.8490 -67504.4645 -768.7956 0.0000 0.0000 21988.3591 -27094.1457 310.7766 -49082.5048 -26925.7943 310.1471 45.8196 70.6391 310832.6932 1.3317 1.8051 PRESSURE: 44175000 -116.124 30.2932 -255.029 30.2932 -144.409 90.8394 -255.029 90.8394 -330.197 GPRESSURE: 44175000 -95.3014 -42.0919 -246.275 -235.516 -196.126 308.35 -247.762 -44.4899 -185.328 PRESSAVG: 44175000 -21.7584 -71.8143 -18.2285 -71.8143 50.0056 10.7093 -18.2285 10.7093 20.6134 GPRESSAVG: 44175000 -21.1717 -70.0102 -19.7134 -72.5897 50.1276 10.6021 -18.6141 11.2419 19.396 TIMING: 44175000 CPU: 14497.3, 0.00849237/step Wall: 14497.3, 0.00849237/step, 13.7411 hours remaining, 3856.718750 MB of memory 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 1828.5393 10304.7840 6852.0454 79.0659 -67682.7751 -619.9712 0.0000 0.0000 22068.8904 -27169.4213 311.9148 -49238.3117 -26995.0155 310.9715 -196.9098 -158.9183 311645.1870 16.2869 16.1173 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44175000 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: 44175500 2.24226 -312.347 310.074 -312.347 49.2148 76.8145 310.074 76.8145 -598.887 GPRESSURE: 44175500 -28.997 -263.376 369.51 -251.739 106.408 26.3205 71.0574 71.6413 -454.291 PRESSAVG: 44175500 -28.4976 -21.6831 -58.1334 -21.6831 -15.0465 39.2997 -58.1334 39.2997 24.1763 GPRESSAVG: 44175500 -26.8102 -21.5351 -58.1739 -23.4814 -14.7979 40.5703 -57.992 40.4361 23.8881 TIMING: 44175500 CPU: 14501.5, 0.00850188/step Wall: 14501.5, 0.00850188/step, 13.7553 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44175500 1877.0603 10375.8081 6872.2582 78.4642 -67518.8562 -795.0380 0.0000 0.0000 22027.9116 -27082.3918 311.3356 -49110.3034 -26909.1521 311.8532 -182.4765 -125.6268 312756.5092 -6.4559 -5.9067 LDB: ============= START OF LOAD BALANCING ============== 14506.9 LDB: ============== END OF LOAD BALANCING =============== 14506.9 LDB: =============== DONE WITH MIGRATION ================ 14506.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14507.2 LDB: Largest compute 130 load 0.042852 is 14.3% of average load 0.299704 LDB: Average compute 0.010178 is 3.4% of average load 0.299704 LDB: TIME 14507.2 LOAD: AVG 0.299704 MAX 0.323349 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 14507.2 LOAD: AVG 0.299704 MAX 0.323349 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 14507.2 LOAD: AVG 0.299704 MAX 0.316081 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 14507.2 LDB: =============== DONE WITH MIGRATION ================ 14507.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44176000 85.8308 402.071 -33.4669 402.071 -475.449 22.2802 -33.4669 22.2802 1060.98 GPRESSURE: 44176000 119.379 487.116 -135.359 308.059 -395.52 72.3958 197.641 2.55666 962.752 PRESSAVG: 44176000 22.1978 -16.0771 -69.0193 -16.0771 -79.6915 50.2696 -69.0193 50.2696 -17.9691 GPRESSAVG: 44176000 22.9241 -17.9772 -67.2237 -15.8082 -80.7077 51.3424 -68.6129 50.4868 -20.1226 TIMING: 44176000 CPU: 14505.8, 0.00849722/step Wall: 14505.8, 0.00849721/step, 13.7466 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44176000 1819.0202 10415.5649 6858.3903 102.0726 -67831.7712 -522.7992 0.0000 0.0000 22086.3595 -27073.1628 312.1617 -49159.5223 -26904.6965 311.3692 223.7873 228.8702 312319.3897 -25.1543 -25.9687 PRESSURE: 44176500 -481.656 116.227 126.987 116.227 -179.019 254.609 126.987 254.609 221.98 GPRESSURE: 44176500 -520.809 17.4523 -58.5937 293.717 -218.207 151.741 217.017 281.973 377.703 PRESSAVG: 44176500 33.5136 -43.4626 -46.9583 -43.4626 -20.4198 -39.7258 -46.9583 -39.7258 -5.41677 GPRESSAVG: 44176500 32.2688 -42.4316 -48.2324 -43.6724 -20.1833 -40.6492 -47.5518 -41.3031 -5.59714 TIMING: 44176500 CPU: 14510, 0.00850508/step Wall: 14510, 0.00850508/step, 13.7581 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44176500 1914.7958 10316.5609 6812.1391 83.4521 -67721.1423 -681.4852 0.0000 0.0000 22120.9218 -27154.7577 312.6502 -49275.6795 -26987.2750 310.1502 -146.2318 -120.4376 311575.0938 2.5590 2.1628 PRESSURE: 44177000 507.845 255.958 685.568 255.958 -266.022 -200.8 685.568 -200.8 22.4822 GPRESSURE: 44177000 492.358 158.722 665.426 193.285 -144.446 -132.822 554.981 -188.855 82.0483 PRESSAVG: 44177000 -12.7482 -43.1955 -51.0206 -43.1955 -34.9872 -16.8415 -51.0206 -16.8415 8.57764 GPRESSAVG: 44177000 -12.1017 -45.1787 -49.1923 -43.1733 -34.7306 -17.6624 -50.3727 -16.1917 8.81165 TIMING: 44177000 CPU: 14514.2, 0.00846678/step Wall: 14514.2, 0.00846678/step, 13.695 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44177000 1857.4973 10318.6079 6866.6313 92.7676 -68116.5093 -373.6265 0.0000 0.0000 21783.1695 -27571.4622 307.8765 -49354.6318 -27404.9234 309.6323 88.1018 143.3200 311328.1692 -13.0526 -12.6735 PRESSURE: 44177500 -87.9165 -216.206 150.378 -216.206 -459.807 314.192 150.378 314.192 -478.72 GPRESSURE: 44177500 -24.468 -95.4765 107.904 -152.551 -466.02 209.111 200.359 300.604 -437.165 PRESSAVG: 44177500 -22.2368 -22.1834 -9.9616 -22.1834 53.9111 46.0899 -9.9616 46.0899 -18.0085 GPRESSAVG: 44177500 -22.2547 -20.8005 -8.65468 -18.8313 53.1656 46.3438 -10.8691 45.1484 -19.0598 TIMING: 44177500 CPU: 14518.5, 0.00848302/step Wall: 14518.5, 0.00848302/step, 13.7201 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44177500 1910.6190 10332.6443 6860.6711 70.9043 -67830.8233 -685.4610 0.0000 0.0000 21907.7477 -27433.6978 309.6373 -49341.4455 -27261.3125 308.9736 -342.1477 -309.2176 310800.6130 4.5553 3.9504 LDB: ============= START OF LOAD BALANCING ============== 14520.5 LDB: ============== END OF LOAD BALANCING =============== 14520.5 LDB: =============== DONE WITH MIGRATION ================ 14520.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14520.8 LDB: Largest compute 130 load 0.043688 is 14.5% of average load 0.300350 LDB: Average compute 0.010224 is 3.4% of average load 0.300350 LDB: TIME 14520.8 LOAD: AVG 0.30035 MAX 0.33073 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 14520.8 LOAD: AVG 0.30035 MAX 0.33073 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 14520.8 LOAD: AVG 0.30035 MAX 0.31625 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 14520.8 LDB: =============== DONE WITH MIGRATION ================ 14520.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44178000 31.9585 342.613 -102.884 342.613 43.5894 107.623 -102.884 107.623 548.36 GPRESSURE: 44178000 25.191 353.011 -86.5884 108.499 156.267 -133.177 8.26973 0.28768 453.724 PRESSAVG: 44178000 -27.4513 -25.5616 -0.0982375 -25.5616 23.5584 19.2438 -0.0982375 19.2438 0.07953 GPRESSAVG: 44178000 -26.9179 -24.4401 -1.11764 -27.8344 23.2886 19.6951 1.16154 17.3744 -1.21703 TIMING: 44178000 CPU: 14522.7, 0.00848902/step Wall: 14522.7, 0.00848902/step, 13.7286 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44178000 1848.6025 10298.7237 6874.6440 86.3218 -67825.3275 -449.1988 0.0000 0.0000 21753.5244 -27412.7098 307.4575 -49166.2342 -27239.6390 309.2993 207.9691 211.7271 311179.1995 -1.2711 -1.6154 PRESSURE: 44178500 187.428 268.871 -27.0897 268.871 514.57 225.08 -27.0897 225.08 434.446 GPRESSURE: 44178500 202.203 290.445 -77.8225 282.396 601.784 56.1028 -306.78 -43.2635 340.174 PRESSAVG: 44178500 -17.1912 -45.5912 26.0068 -45.5912 15.5041 -53.9916 26.0068 -53.9916 33.4028 GPRESSAVG: 44178500 -17.0424 -46.4387 29.0958 -43.0451 13.5899 -55.9469 26.1493 -50.5348 33.1366 TIMING: 44178500 CPU: 14527, 0.00844496/step Wall: 14527, 0.00844496/step, 13.6562 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44178500 1872.0054 10393.0427 6925.3894 77.2605 -67910.8609 -428.5400 0.0000 0.0000 21685.6501 -27386.0528 306.4982 -49071.7028 -27226.1337 309.5782 378.8144 381.3871 312170.2351 10.5719 9.8947 PRESSURE: 44179000 593.372 -22.4044 168.466 -22.4044 -211.185 382.563 168.466 382.563 -275.054 GPRESSURE: 44179000 605.758 99.9849 173.299 -123.986 -44.1346 342.965 69.786 212.101 -327.92 PRESSAVG: 44179000 -29.0747 -43.45 6.05426 -43.45 72.5528 -13.7877 6.05426 -13.7877 -19.5154 GPRESSAVG: 44179000 -28.0924 -46.9652 4.46514 -43.2412 74.9652 -12.3385 5.61602 -16.7947 -20.1849 TIMING: 44179000 CPU: 14531.2, 0.00848752/step Wall: 14531.2, 0.00848752/step, 13.7239 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44179000 1868.1605 10403.8776 6820.9705 86.6187 -67661.6415 -789.5712 0.0000 0.0000 21728.5873 -27542.9981 307.1051 -49271.5855 -27376.7006 309.1825 35.7112 77.9009 310770.1889 7.9876 8.8960 LDB: ============= START OF LOAD BALANCING ============== 14534 LDB: ============== END OF LOAD BALANCING =============== 14534 LDB: =============== DONE WITH MIGRATION ================ 14534 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14534.4 LDB: Largest compute 3237 load 0.042652 is 14.1% of average load 0.301603 LDB: Average compute 0.010283 is 3.4% of average load 0.301603 LDB: TIME 14534.4 LOAD: AVG 0.301603 MAX 0.319827 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 14534.4 LOAD: AVG 0.301603 MAX 0.319827 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 14534.4 LOAD: AVG 0.301603 MAX 0.317953 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 14534.4 LDB: =============== DONE WITH MIGRATION ================ 14534.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44179500 182.096 93.6232 497.559 93.6232 107.826 505.637 497.559 505.637 -159.976 GPRESSURE: 44179500 205.16 79.4605 461.31 -28.2024 89.3181 407.764 431.512 469.31 -60.8197 PRESSAVG: 44179500 -44.5142 2.44162 102.892 2.44162 59.9099 130.934 102.892 130.934 -0.862713 GPRESSAVG: 44179500 -43.6668 2.98258 102.738 3.09687 58.9276 129.932 102.047 133.553 -0.44287 TIMING: 44179500 CPU: 14535.4, 0.00848669/step Wall: 14535.4, 0.00848669/step, 13.7213 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44179500 1897.7401 10227.0888 6913.9856 78.7333 -67772.6425 -536.4337 0.0000 0.0000 21769.1844 -27422.3440 307.6789 -49191.5284 -27249.8862 309.3126 43.3152 77.8863 311279.2440 4.8443 4.9393 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 -131.425 84.4462 36.6052 84.4462 248.619 -399.281 36.6052 -399.281 -89.8397 GPRESSURE: 44180000 122.788 193.235 -8.6717 113.504 6.50844 -479.781 15.7597 -237.697 -13.9624 PRESSAVG: 44180000 -52.4943 -9.21015 37.857 -9.21015 -12.702 46.5374 37.857 46.5374 -20.4242 GPRESSAVG: 44180000 -52.9221 -8.74332 37.4942 -10.7877 -11.1764 46.896 36.4197 45.7265 -20.0618 TIMING: 44180000 CPU: 14539.7, 0.00849883/step Wall: 14539.7, 0.00849883/step, 13.7398 hours remaining, 3856.718750 MB of memory 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 1856.4291 10227.0129 6886.5608 80.5033 -67497.5380 -651.5764 0.0000 0.0000 21885.7636 -27212.8447 309.3266 -49098.6083 -27045.7947 307.9866 9.1182 38.4446 311986.3874 -28.5402 -28.0534 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44180000 PRESSURE: 44180500 -204.017 302.187 401.091 302.187 -514.778 240.99 401.091 240.99 148.732 GPRESSURE: 44180500 -81.0829 169.666 27.0131 197.986 -369.995 336.194 295.007 411.732 -7.57205 PRESSAVG: 44180500 -61.8207 -43.0286 41.2397 -43.0286 21.0724 20.8879 41.2397 20.8879 -8.49945 GPRESSAVG: 44180500 -58.6677 -44.7667 40.9216 -41.602 20.3261 20.9024 43.4985 21.145 -7.63316 TIMING: 44180500 CPU: 14543.9, 0.00851653/step Wall: 14543.9, 0.00851653/step, 13.7672 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44180500 1871.3737 10398.5677 6869.4969 73.1303 -67328.4128 -828.6681 0.0000 0.0000 21931.5521 -27012.9601 309.9737 -48944.5123 -26842.2025 310.5151 -190.0212 -152.8834 311399.1136 -16.4159 -15.3249 LDB: ============= START OF LOAD BALANCING ============== 14547.6 LDB: ============== END OF LOAD BALANCING =============== 14547.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14547.6 LDB: ============= START OF LOAD BALANCING ============== 14547.9 LDB: Largest compute 89 load 0.044271 is 14.8% of average load 0.299606 LDB: Average compute 0.010236 is 3.4% of average load 0.299606 LDB: TIME 14547.9 LOAD: AVG 0.299606 MAX 0.32238 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 14547.9 LOAD: AVG 0.299606 MAX 0.32238 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 14547.9 LOAD: AVG 0.299606 MAX 0.315309 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 14548 LDB: =============== DONE WITH MIGRATION ================ 14548 Info: useSync: 1 useProxySync: 0 PRESSURE: 44181000 440.042 -6.40021 12.1064 -6.40021 140.808 -208.184 12.1064 -208.184 -485.585 GPRESSURE: 44181000 494.736 -23.0342 135.49 -82.0061 137.629 -95.8487 -28.7306 -3.01621 -478.01 PRESSAVG: 44181000 3.10485 -35.6773 15.4027 -35.6773 35.6591 18.1615 15.4027 18.1615 -6.69661 GPRESSAVG: 44181000 0.955874 -35.5767 14.2136 -35.2069 36.0886 18.9022 16.5714 18.5137 -9.38229 TIMING: 44181000 CPU: 14548.2, 0.00844329/step Wall: 14548.2, 0.00844329/step, 13.6476 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44181000 1917.3044 10293.9661 6852.3096 87.6586 -67595.0855 -712.3878 0.0000 0.0000 22003.3099 -27152.9247 310.9879 -49156.2346 -26990.6543 310.2748 31.7551 51.4518 310749.2065 10.6891 9.2207 PRESSURE: 44181500 413.68 -128.008 -80.9637 -128.008 439.586 60.5878 -80.9637 60.5878 208.198 GPRESSURE: 44181500 429.558 -151.296 -257.462 -83.4782 584.121 20.2365 25.9717 90.621 116.314 PRESSAVG: 44181500 -63.9614 25.065 75.4925 25.065 53.178 -42.4775 75.4925 -42.4775 11.4974 GPRESSAVG: 44181500 -63.634 25.707 76.9108 23.58 54.4233 -42.8651 74.184 -42.5423 11.6506 TIMING: 44181500 CPU: 14552.4, 0.00842024/step Wall: 14552.4, 0.00842024/step, 13.6092 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44181500 1849.5969 10410.6253 6827.4017 88.2435 -67422.0576 -687.6930 0.0000 0.0000 21787.2839 -27146.5993 307.9347 -48933.8831 -26974.8244 310.7239 353.8214 376.6640 311181.5795 0.2380 0.8133 PRESSURE: 44182000 184.959 186.765 420.069 186.765 327.909 -352.461 420.069 -352.461 865.265 GPRESSURE: 44182000 156.519 28.6486 345.698 109.657 225.847 -266.85 321.273 -162.031 985.342 PRESSAVG: 44182000 14.3573 -30.4473 1.10316 -30.4473 -28.4391 55.9965 1.10316 55.9965 2.20592 GPRESSAVG: 44182000 11.5161 -30.9683 1.64938 -30.5789 -28.3589 56.0364 0.23038 55.9031 3.78229 TIMING: 44182000 CPU: 14556.6, 0.00851373/step Wall: 14556.6, 0.00851373/step, 13.7591 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44182000 1836.3975 10291.4686 6850.7316 92.4518 -67397.1255 -612.0818 0.0000 0.0000 22038.1765 -26899.9812 311.4807 -48938.1577 -26729.0949 311.3102 459.3777 455.9027 310758.1184 -3.9586 -4.3535 LDB: ============= START OF LOAD BALANCING ============== 14561.1 LDB: ============== END OF LOAD BALANCING =============== 14561.1 LDB: =============== DONE WITH MIGRATION ================ 14561.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14561.5 LDB: Largest compute 130 load 0.043927 is 14.6% of average load 0.300964 LDB: Average compute 0.010270 is 3.4% of average load 0.300964 LDB: TIME 14561.5 LOAD: AVG 0.300964 MAX 0.333633 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 14561.5 LOAD: AVG 0.300964 MAX 0.333633 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 14561.5 LOAD: AVG 0.300964 MAX 0.317347 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 14561.5 LDB: =============== DONE WITH MIGRATION ================ 14561.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44182500 463.632 477.956 169.283 477.956 211.66 339.959 169.283 339.959 304.787 GPRESSURE: 44182500 300.147 411.61 23.0525 330.216 209.57 163.584 286.929 464.895 452.364 PRESSAVG: 44182500 63.0106 -32.5924 53.1168 -32.5924 -1.52554 20.5971 53.1168 20.5971 1.97078 GPRESSAVG: 44182500 64.5911 -31.9296 53.0304 -32.3496 -2.58789 21.0189 54.7534 19.7751 0.255142 TIMING: 44182500 CPU: 14560.9, 0.00852139/step Wall: 14560.9, 0.00852139/step, 13.7703 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44182500 1798.3456 10393.9509 6883.6875 80.9004 -67812.5090 -520.9411 0.0000 0.0000 21999.5263 -27177.0394 310.9344 -49176.5657 -27011.2097 311.9225 326.6929 320.6939 309479.7841 21.1519 20.7528 PRESSURE: 44183000 231.76 329.785 -108.543 329.785 -658.046 57.5822 -108.543 57.5822 217.233 GPRESSURE: 44183000 66.2169 130.537 -169.024 357.971 -387.84 178.871 -186.26 50.2013 142.432 PRESSAVG: 44183000 -11.8986 6.85367 5.63289 6.85367 26.4912 44.9199 5.63289 44.9199 -5.20257 GPRESSAVG: 44183000 -13.4918 6.75078 5.44282 7.90412 27.6408 44.6688 3.15335 45.8868 -4.73842 TIMING: 44183000 CPU: 14565.1, 0.0084167/step Wall: 14565.1, 0.0084167/step, 13.6 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44183000 1827.0086 10400.4690 6821.4131 79.5361 -67953.3265 -536.9981 0.0000 0.0000 22054.7874 -27307.1103 311.7155 -49361.8977 -27134.7371 310.5916 -69.6844 -59.7303 310715.3090 3.1300 3.1369 PRESSURE: 44183500 -45.3898 -95.266 41.4997 -95.266 -304.796 173.463 41.4997 173.463 129.032 GPRESSURE: 44183500 127.746 9.03401 -43.2102 64.7331 -284.725 37.9902 98.5032 121.508 -25.9777 PRESSAVG: 44183500 6.12911 1.18576 49.9862 1.18576 38.4573 52.6062 49.9862 52.6062 -4.19993 GPRESSAVG: 44183500 7.13808 3.35441 49.9133 0.794511 36.7057 52.2289 49.5856 52.4064 -5.65243 TIMING: 44183500 CPU: 14569.3, 0.00846993/step Wall: 14569.3, 0.00846993/step, 13.6848 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44183500 1903.6650 10278.8380 6895.1302 86.6650 -67563.5284 -717.5799 0.0000 0.0000 21991.2071 -27125.6028 310.8169 -49116.8099 -26955.3741 310.8065 -73.7178 -60.9854 310653.1757 13.4622 12.7304 LDB: ============= START OF LOAD BALANCING ============== 14574.7 LDB: ============== END OF LOAD BALANCING =============== 14574.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14574.7 LDB: ============= START OF LOAD BALANCING ============== 14575 LDB: Largest compute 140 load 0.043426 is 14.4% of average load 0.300905 LDB: Average compute 0.010233 is 3.4% of average load 0.300905 LDB: TIME 14575 LOAD: AVG 0.300905 MAX 0.326299 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 14575 LOAD: AVG 0.300905 MAX 0.326299 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 14575 LOAD: AVG 0.300905 MAX 0.317172 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 14575 LDB: =============== DONE WITH MIGRATION ================ 14575 Info: useSync: 1 useProxySync: 0 PRESSURE: 44184000 223.869 244.553 278.594 244.553 -246.469 -322.416 278.594 -322.416 -1031.3 GPRESSURE: 44184000 142.119 283.534 441.653 252.916 -220.724 -228.702 110.733 -267.532 -953.401 PRESSAVG: 44184000 -43.3782 -23.8561 -21.4104 -23.8561 -4.61415 6.72675 -21.4104 6.72675 33.2519 GPRESSAVG: 44184000 -45.1992 -24.9323 -21.3676 -26.262 -2.28364 5.89368 -20.7986 6.16941 32.1876 TIMING: 44184000 CPU: 14573.6, 0.00848881/step Wall: 14573.6, 0.00848881/step, 13.7141 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44184000 1882.5001 10420.1215 6882.6586 82.8806 -67694.1861 -657.1902 0.0000 0.0000 22002.9984 -27080.2172 310.9835 -49083.2156 -26914.6096 311.3671 -351.3003 -344.0017 310562.0333 -4.9135 -5.0984 PRESSURE: 44184500 -422.973 5.0118 -117.301 5.0118 -118.528 -22.0329 -117.301 -22.0329 162.435 GPRESSURE: 44184500 -415.842 -95.0011 -307.659 57.4168 -32.4885 -221.82 -146.61 201.413 162.947 PRESSAVG: 44184500 -37.4268 -14.7991 -68.1658 -14.7991 -9.37571 19.3149 -68.1658 19.3149 -29.1103 GPRESSAVG: 44184500 -37.4183 -14.2318 -67.2358 -13.0966 -9.0378 21.3636 -70.4409 20.4529 -29.2799 TIMING: 44184500 CPU: 14577.8, 0.00845064/step Wall: 14577.8, 0.00845064/step, 13.6513 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44184500 1895.4615 10385.4748 6859.8138 89.6144 -67554.6043 -651.3778 0.0000 0.0000 21962.6279 -27012.9897 310.4129 -48975.6176 -26834.5267 311.6184 -126.3555 -95.1278 311626.0068 -25.3043 -25.2453 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 -280.886 -232.114 83.2262 -232.114 -236.922 -26.3056 83.2262 -26.3056 -554.354 GPRESSURE: 44185000 -308.174 -294.695 157.321 -258.513 -286.121 62.8564 9.86889 -117.862 -419.955 PRESSAVG: 44185000 34.0493 -21.0544 35.733 -21.0544 8.53136 29.9463 35.733 29.9463 5.72204 GPRESSAVG: 44185000 33.3176 -19.9745 34.9298 -22.4305 7.78036 30.3738 36.4417 29.1926 6.9141 TIMING: 44185000 CPU: 14582.1, 0.0085277/step Wall: 14582.1, 0.0085277/step, 13.7746 hours remaining, 3856.718750 MB of memory 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 1850.9495 10322.1682 6900.0347 90.3571 -67827.2331 -679.1640 0.0000 0.0000 21889.2834 -27453.6041 309.3763 -49342.8875 -27274.7812 310.6423 -357.3875 -338.0832 311074.1424 16.1009 16.0040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44185000 PRESSURE: 44185500 128.142 -609.59 71.9053 -609.59 273.804 229.644 71.9053 229.644 469.626 GPRESSURE: 44185500 128.831 -545.561 52.1484 -501.283 161.64 294.243 44.4329 82.9802 597.292 PRESSAVG: 44185500 9.75097 -63.3385 -4.89298 -63.3385 2.23179 -8.65826 -4.89298 -8.65826 2.5248 GPRESSAVG: 44185500 9.0332 -63.0691 -5.96234 -61.4826 1.2183 -10.463 -3.13763 -9.72738 2.57191 TIMING: 44185500 CPU: 14586.3, 0.00848999/step Wall: 14586.3, 0.00848999/step, 13.7125 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44185500 1886.4810 10304.3512 6846.7768 87.8023 -68031.2606 -572.1536 0.0000 0.0000 22003.0082 -27474.9948 310.9837 -49478.0030 -27300.0715 308.7103 290.5239 295.9209 310443.3696 4.8359 4.2745 LDB: ============= START OF LOAD BALANCING ============== 14588.3 LDB: ============== END OF LOAD BALANCING =============== 14588.3 LDB: =============== DONE WITH MIGRATION ================ 14588.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14588.6 LDB: Largest compute 130 load 0.046127 is 15.4% of average load 0.300220 LDB: Average compute 0.010262 is 3.4% of average load 0.300220 LDB: TIME 14588.6 LOAD: AVG 0.30022 MAX 0.328605 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 14588.6 LOAD: AVG 0.30022 MAX 0.328605 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 14588.6 LOAD: AVG 0.30022 MAX 0.316624 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 14588.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14588.6 PRESSURE: 44186000 90.929 54.7889 360.279 54.7889 -341.367 319.008 360.279 319.008 192.638 GPRESSURE: 44186000 104.553 182.977 159.367 15.3094 -118.118 181.861 257.183 331.169 129.281 PRESSAVG: 44186000 21.4439 -55.6222 99.2366 -55.6222 6.71573 2.27043 99.2366 2.27043 -6.48368 GPRESSAVG: 44186000 19.7241 -54.98 101.693 -58.3162 6.01074 2.58814 97.8229 2.15523 -5.33014 TIMING: 44186000 CPU: 14590.6, 0.00850693/step Wall: 14590.6, 0.00850693/step, 13.7387 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44186000 1841.7248 10332.1356 6868.5598 84.8102 -67891.2359 -682.5307 0.0000 0.0000 21972.6908 -27473.8454 310.5552 -49446.5361 -27294.2916 308.6753 -19.2669 38.5721 310682.0728 7.2253 6.8016 PRESSURE: 44186500 -236.278 -203.604 436.873 -203.604 -32.8191 479.93 436.873 479.93 -96.4934 GPRESSURE: 44186500 -114.859 -246.043 394.306 -241.643 -28.3444 399.479 265.639 354.693 -144.191 PRESSAVG: 44186500 25.8774 -43.8214 56.5615 -43.8214 -52.6592 -3.711 56.5615 -3.711 0.46959 GPRESSAVG: 44186500 27.0266 -43.9643 54.3995 -41.4077 -51.9598 -3.79273 59.4865 -4.43179 0.889469 TIMING: 44186500 CPU: 14594.8, 0.0084483/step Wall: 14594.8, 0.0084483/step, 13.6428 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44186500 1846.9044 10481.2717 6858.7531 78.2360 -68045.9433 -574.0467 0.0000 0.0000 21887.4274 -27467.3974 309.3501 -49354.8247 -27304.8045 309.9091 -121.8635 -95.7980 310399.6969 -8.7707 -8.0146 PRESSURE: 44187000 -496.721 3.18815 -269.94 3.18815 54.346 -38.5262 -269.94 -38.5262 -408.973 GPRESSURE: 44187000 -424.928 84.019 -266.844 -37.6508 10.3893 78.8269 -82.169 -60.0179 -376.052 PRESSAVG: 44187000 7.79516 -46.8597 77.26 -46.8597 15.1359 -20.3922 77.26 -20.3922 9.51387 GPRESSAVG: 44187000 6.89432 -48.3376 76.2766 -50.5606 17.5922 -20.0508 75.643 -18.612 8.6259 TIMING: 44187000 CPU: 14599, 0.00845395/step Wall: 14599, 0.00845396/step, 13.6508 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44187000 1860.2223 10442.9465 6871.1681 80.7668 -67948.1733 -594.8888 0.0000 0.0000 21839.7327 -27448.2258 308.6760 -49287.9585 -27267.4166 310.5468 -283.7826 -263.5301 310427.2016 10.8150 11.0375 LDB: ============= START OF LOAD BALANCING ============== 14601.8 LDB: ============== END OF LOAD BALANCING =============== 14601.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14601.8 LDB: ============= START OF LOAD BALANCING ============== 14602.2 LDB: Largest compute 130 load 0.042914 is 14.3% of average load 0.299801 LDB: Average compute 0.010256 is 3.4% of average load 0.299801 LDB: TIME 14602.2 LOAD: AVG 0.299801 MAX 0.321326 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 14602.2 LOAD: AVG 0.299801 MAX 0.321326 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 14602.2 LOAD: AVG 0.299801 MAX 0.316067 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 14602.2 LDB: =============== DONE WITH MIGRATION ================ 14602.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44187500 -849.42 -186.91 -1.03989 -186.91 -70.5258 376.856 -1.03989 376.856 -477.927 GPRESSURE: 44187500 -715.117 -42.4253 57.4843 -32.6496 -150.154 230.301 169.625 343.915 -413.817 PRESSAVG: 44187500 27.2741 -72.4579 25.7945 -72.4579 -11.8726 17.43 25.7945 17.43 -15.4709 GPRESSAVG: 44187500 27.5988 -74.3992 28.4244 -70.2416 -13.9237 16.2475 25.4342 16.9942 -16.0004 TIMING: 44187500 CPU: 14603.3, 0.00847595/step Wall: 14603.3, 0.00847594/step, 13.6851 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44187500 1927.9450 10405.8334 6903.0498 75.5248 -68107.4515 -660.1359 0.0000 0.0000 22032.1587 -27423.0757 311.3957 -49455.2345 -27246.5738 310.6008 -465.9576 -426.3626 311155.9266 -0.0231 -0.7751 PRESSURE: 44188000 311.026 287.326 142.352 287.326 -456.234 -137.37 142.352 -137.37 141.53 GPRESSURE: 44188000 351.093 297.45 150.093 283.155 -501.032 -164.359 -59.178 3.84917 230.877 PRESSAVG: 44188000 53.4925 -91.7413 16.6644 -91.7413 -69.5455 35.5957 16.6644 35.5957 -15.1241 GPRESSAVG: 44188000 52.3877 -90.9557 13.7514 -92.0096 -67.9467 33.8761 18.4737 34.1984 -14.4819 TIMING: 44188000 CPU: 14607.5, 0.00853149/step Wall: 14607.5, 0.0085315/step, 13.7736 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44188000 1885.8488 10343.8792 6862.8073 94.8558 -67796.4008 -521.9343 0.0000 0.0000 21808.9764 -27321.9676 308.2413 -49130.9440 -27156.1958 309.3943 -1.2257 26.9793 310696.2092 -10.3924 -10.0136 PRESSURE: 44188500 -104.706 -444.264 316.539 -444.264 407.336 78.751 316.539 78.751 323.955 GPRESSURE: 44188500 19.7124 -437.139 152.343 -470.613 364.723 118.344 322.484 -140.883 293.935 PRESSAVG: 44188500 50.7992 12.788 -17.0309 12.788 -40.717 41.1008 -17.0309 41.1008 32.1234 GPRESSAVG: 44188500 50.8753 12.0167 -16.5403 12.7998 -40.2977 39.6159 -18.807 40.4131 31.6228 TIMING: 44188500 CPU: 14611.8, 0.00848692/step Wall: 14611.8, 0.00848692/step, 13.7005 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44188500 1862.1220 10402.0390 6867.6024 73.9625 -68018.6882 -450.7369 0.0000 0.0000 21952.9729 -27310.7263 310.2765 -49263.6992 -27145.6281 310.3895 208.8616 226.1237 310560.9245 14.0685 14.0668 LDB: ============= START OF LOAD BALANCING ============== 14615.4 LDB: ============== END OF LOAD BALANCING =============== 14615.4 LDB: =============== DONE WITH MIGRATION ================ 14615.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14615.8 LDB: Largest compute 130 load 0.041573 is 13.8% of average load 0.301652 LDB: Average compute 0.010238 is 3.4% of average load 0.301652 LDB: TIME 14615.8 LOAD: AVG 0.301652 MAX 0.324119 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 14615.8 LOAD: AVG 0.301652 MAX 0.324119 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: TIME 14615.8 LOAD: AVG 0.301652 MAX 0.318041 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 14615.8 LDB: =============== DONE WITH MIGRATION ================ 14615.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44189000 278.511 -266.221 -127.675 -266.221 -551.354 47.899 -127.675 47.899 240.634 GPRESSURE: 44189000 262.469 -44.3836 -210.021 -219.271 -471.604 9.77626 55.2674 -127.152 199.449 PRESSAVG: 44189000 26.9852 -13.4324 22.0935 -13.4324 -83.1514 69.9861 22.0935 69.9861 -0.313424 GPRESSAVG: 44189000 28.975 -12.607 23.3958 -15.5804 -85.1573 70.8868 22.7075 70.7693 -1.99833 TIMING: 44189000 CPU: 14616, 0.00845232/step Wall: 14616, 0.00845232/step, 13.6434 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44189000 1887.6091 10365.5157 6838.5821 85.2154 -67782.8072 -605.3070 0.0000 0.0000 21936.3585 -27274.8334 310.0416 -49211.1918 -27100.5634 310.5744 -10.7361 -3.2285 310476.9449 -18.8266 -19.3935 PRESSURE: 44189500 649.796 249.229 -113.489 249.229 315.176 -22.877 -113.489 -22.877 440.574 GPRESSURE: 44189500 549.824 54.6633 -155.942 421.528 329.982 20.0815 -221.85 157.224 534.413 PRESSAVG: 44189500 10.3191 -18.6156 42.9047 -18.6156 -49.515 -45.7482 42.9047 -45.7482 -1.53084 GPRESSAVG: 44189500 8.43129 -19.6035 43.927 -18.0189 -48.8195 -43.5885 42.5968 -45.2513 -2.6081 TIMING: 44189500 CPU: 14620.2, 0.00843901/step Wall: 14620.2, 0.00843901/step, 13.6208 hours remaining, 3856.718750 MB of memory in use. ENERGY: 44189500 1867.2995 10497.3918 6893.4019 82.7614 -68041.5034 -541.8556 0.0000 0.0000 22051.3811 -27191.1233 311.6673 -49242.5044 -27017.5353 310.8064 468.5154 471.4065 310538.1355 -13.5756 -14.3321 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 -214.677 -485.492 -83.61 -485.492 256.632 86.2653 -83.61 86.2653 -395.241 GPRESSURE: 44190000 -55.8023 -719.407 -74.2777 -437.505 80.1295 -13.7736 93.8729 52.8114 -321.862 PRESSAVG: 44190000 -17.9961 -25.5432 -2.46457 -25.5432 46.2368 3.18029 -2.46457 3.18029 -4.07932 GPRESSAVG: 44190000 -17.4831 -25.5472 -4.19386 -25.3883 46.439 3.60021 -2.92661 3.05912 -3.04393 TIMING: 44190000 CPU: 14624.5, 0.00851885/step Wall: 14624.5, 0.00851885/step, 13.7485 hours remaining, 3856.847656 MB of memory 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 1864.4965 10424.7504 6859.3478 81.2516 -68022.4875 -463.3646 0.0000 0.0000 21829.3651 -27426.6407 308.5294 -49256.0058 -27240.8714 309.8129 -117.7619 -99.1783 310239.1081 8.0538 8.6373 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44190000 LDB: ============= START OF LOAD BALANCING ============== 14629 LDB: ============== END OF LOAD BALANCING =============== 14629 LDB: =============== DONE WITH MIGRATION ================ 14629 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14629.3 LDB: Largest compute 3238 load 0.042501 is 14.2% of average load 0.299457 LDB: Average compute 0.010223 is 3.4% of average load 0.299457 LDB: TIME 14629.3 LOAD: AVG 0.299457 MAX 0.32526 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 14629.3 LOAD: AVG 0.299457 MAX 0.32526 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 14629.3 LOAD: AVG 0.299457 MAX 0.315165 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 14629.3 LDB: =============== DONE WITH MIGRATION ================ 14629.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44190500 137.681 -338.776 399.829 -338.776 -226.87 -455.774 399.829 -455.774 -218.252 GPRESSURE: 44190500 188.417 -225.731 254.299 -295.964 -93.532 -252.214 489.834 -513.151 -402.167 PRESSAVG: 44190500 -33.8757 16.7483 -10.0189 16.7483 53.5774 62.3537 -10.0189 62.3537 10.4507 GPRESSAVG: 44190500 -30.1656 16.4401 -11.4995 16.201 52.5939 60.928 -10.6051 64.7594 9.49952 TIMING: 44190500 CPU: 14628.7, 0.00848985/step Wall: 14628.7, 0.00848985/step, 13.7005 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44190500 1860.6867 10470.4730 6897.3450 79.3917 -67848.7869 -622.7078 0.0000 0.0000 21875.7644 -27287.8339 309.1852 -49163.5984 -27123.6397 309.8897 -102.4805 -102.4274 310796.5948 10.0508 10.6426 PRESSURE: 44191000 -105.251 23.5386 -367.117 23.5386 155.593 -50.9905 -367.117 -50.9905 -348.351 GPRESSURE: 44191000 39.6094 -43.5956 -156.921 93.0386 170.539 31.863 -449.861 221.873 -368.355 PRESSAVG: 44191000 18.0823 29.7211 -11.2798 29.7211 -14.2435 -1.83189 -11.2798 -1.83189 -4.68374 GPRESSAVG: 44191000 17.6303 29.0492 -10.4668 30.9351 -12.5353 0.876797 -10.4619 -2.01074 -4.98252 TIMING: 44191000 CPU: 14632.9, 0.00843064/step Wall: 14632.9, 0.00843064/step, 13.6038 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44191000 1875.6299 10363.9876 6843.9602 85.2081 -67744.5215 -722.4559 0.0000 0.0000 21919.7966 -27378.3951 309.8076 -49298.1917 -27198.6952 310.4341 -99.3362 -52.7354 310128.2634 -0.2816 0.0375 PRESSURE: 44191500 -50.4195 13.8332 -352.246 13.8332 -4.26926 220.135 -352.246 220.135 533.523 GPRESSURE: 44191500 0.869622 -126.512 -246.186 34.8376 128.999 84.8008 -266.444 351.558 504.551 PRESSAVG: 44191500 6.49013 0.454859 -7.28911 0.454859 61.3849 -6.59937 -7.28911 -6.59937 -10.0438 GPRESSAVG: 44191500 7.14909 -0.732198 -5.31911 0.0218037 61.5837 -5.75871 -8.05228 -7.21716 -12.2251 TIMING: 44191500 CPU: 14637.1, 0.00841046/step Wall: 14637.1, 0.00841046/step, 13.57 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44191500 1879.6294 10309.3792 6878.8542 88.3085 -67696.3859 -531.4010 0.0000 0.0000 21664.0702 -27407.5454 306.1932 -49071.6156 -27247.5724 309.7809 159.6113 211.4731 311806.6066 19.2771 18.8359 LDB: ============= START OF LOAD BALANCING ============== 14642.5 LDB: ============== END OF LOAD BALANCING =============== 14642.5 LDB: =============== DONE WITH MIGRATION ================ 14642.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14642.8 LDB: Largest compute 130 load 0.044382 is 14.8% of average load 0.300209 LDB: Average compute 0.010234 is 3.4% of average load 0.300209 LDB: TIME 14642.8 LOAD: AVG 0.300209 MAX 0.333462 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 14642.8 LOAD: AVG 0.300209 MAX 0.333462 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 14642.8 LOAD: AVG 0.300209 MAX 0.316719 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 14642.8 LDB: =============== DONE WITH MIGRATION ================ 14642.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44192000 225.744 290.084 -508.853 290.084 14.1107 89.7141 -508.853 89.7141 395.04 GPRESSURE: 44192000 219.451 420.4 -458.618 266.129 138.151 42.7204 -324.355 136.434 321.124 PRESSAVG: 44192000 -18.7841 28.5281 39.0482 28.5281 8.03236 23.8153 39.0482 23.8153 -23.9103 GPRESSAVG: 44192000 -18.9152 26.4508 38.5187 31.4522 6.50202 22.4307 39.9717 23.739 -24.9515 TIMING: 44192000 CPU: 14641.4, 0.00844012/step Wall: 14641.4, 0.00844012/step, 13.6167 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44192000 1864.1319 10297.2562 6855.6997 88.2356 -67821.0544 -630.4022 0.0000 0.0000 21878.5849 -27467.5482 309.2251 -49346.1332 -27284.2576 308.9353 211.6314 226.2418 310373.8067 -11.5540 -12.4549 PRESSURE: 44192500 -180.878 268.864 233.236 268.864 33.8194 -7.35999 233.236 -7.35999 34.1522 GPRESSURE: 44192500 -240.672 239.608 219.432 -39.1218 158.38 -29.4788 109.001 159.07 30.4027 PRESSAVG: 44192500 15.1886 53.8688 4.28132 53.8688 -38.6424 -5.12007 4.28132 -5.12007 14.8282 GPRESSAVG: 44192500 15.0102 53.4065 5.80086 52.1508 -41.2125 -4.75847 6.63238 -3.87322 16.0295 TIMING: 44192500 CPU: 14645.6, 0.00844385/step Wall: 14645.6, 0.00844385/step, 13.6216 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44192500 1844.0780 10462.9361 6903.1799 76.0436 -67895.6291 -584.6801 0.0000 0.0000 21785.0696 -27409.0020 307.9034 -49194.0716 -27234.0209 310.0856 -37.6353 -17.2964 310725.9040 -2.8752 -3.3909 PRESSURE: 44193000 291.29 71.6328 -121.174 71.6328 271.617 161.47 -121.174 161.47 -221.926 GPRESSURE: 44193000 198.327 -102.968 -125.671 118.009 361.705 138.154 -186.752 134.258 -139.192 PRESSAVG: 44193000 11.8174 32.1409 -14.1347 32.1409 39.8088 -12.7414 -14.1347 -12.7414 3.25141 GPRESSAVG: 44193000 11.2635 32.5821 -14.5271 32.0805 40.8088 -11.5234 -15.6201 -14.8383 3.52047 TIMING: 44193000 CPU: 14649.8, 0.00843688/step Wall: 14649.8, 0.00843688/step, 13.6092 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44193000 1887.9717 10338.5606 6826.1327 88.3381 -67736.1026 -755.8782 0.0000 0.0000 21742.9836 -27607.9942 307.3085 -49350.9778 -27447.4940 309.4388 113.6603 140.2802 309132.7625 18.2925 18.5309 PRESSURE: 44193500 -453.632 -52.1354 201.81 -52.1354 56.4244 271.689 201.81 271.689 -543.135 GPRESSURE: 44193500 -480.74 59.5384 15.7774 -169.149 181.909 250.444 292.397 311.732 -509.064 PRESSAVG: 44193500 -19.2651 -8.56388 43.2087 -8.56388 17.1871 33.0741 43.2087 33.0741 -36.8572 GPRESSAVG: 44193500 -19.0097 -5.75708 41.8605 -9.68885 15.6389 32.8268 46.0179 33.1407 -37.088 TIMING: 44193500 CPU: 14654, 0.00845892/step Wall: 14654, 0.00845892/step, 13.6435 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44193500 1856.9840 10336.7965 6851.1137 79.6041 -67767.0281 -555.6059 0.0000 0.0000 21824.0798 -27374.0558 308.4547 -49198.1356 -27206.7720 309.4870 -313.4474 -269.2982 311353.4488 -12.9784 -13.4863 LDB: ============= START OF LOAD BALANCING ============== 14656 LDB: ============== END OF LOAD BALANCING =============== 14656 LDB: =============== DONE WITH MIGRATION ================ 14656 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14656.3 LDB: Largest compute 130 load 0.043117 is 14.4% of average load 0.299075 LDB: Average compute 0.010212 is 3.4% of average load 0.299075 LDB: TIME 14656.3 LOAD: AVG 0.299075 MAX 0.32956 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 14656.3 LOAD: AVG 0.299075 MAX 0.32956 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 14656.3 LOAD: AVG 0.299075 MAX 0.315297 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 14656.3 LDB: =============== DONE WITH MIGRATION ================ 14656.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44194000 -307.078 68.1122 187.674 68.1122 -10.5375 670.497 187.674 670.497 -424.303 GPRESSURE: 44194000 -393.79 105.369 -102.861 124.206 121.157 604.679 259.694 617.127 -432.674 PRESSAVG: 44194000 -34.3338 13.8761 57.1663 13.8761 35.6403 -33.3506 57.1663 -33.3506 -19.2819 GPRESSAVG: 44194000 -37.223 12.5747 56.2869 15.3134 36.6192 -31.9915 58.5133 -32.1505 -16.8728 TIMING: 44194000 CPU: 14658.3, 0.0084964/step Wall: 14658.3, 0.0084964/step, 13.7028 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44194000 1879.2978 10278.3564 6839.7527 80.0963 -67793.3458 -628.2103 0.0000 0.0000 21811.7195 -27532.3334 308.2800 -49344.0529 -27361.7786 309.1794 -247.3062 -235.1022 310552.4039 -5.9918 -5.8255 PRESSURE: 44194500 144.913 -79.6474 -58.9469 -79.6474 -302.508 -150.807 -58.9469 -150.807 132.595 GPRESSURE: 44194500 233.044 55.0094 -63.9236 -196.286 -73.103 -15.0232 21.4303 -20.8427 -101.941 PRESSAVG: 44194500 22.5314 -43.5636 -15.2823 -43.5636 -28.7767 -14.6951 -15.2823 -14.6951 -35.1537 GPRESSAVG: 44194500 24.1889 -42.8965 -14.0804 -45.1502 -30.2919 -13.836 -14.3323 -13.8676 -35.8874 TIMING: 44194500 CPU: 14662.5, 0.00847117/step Wall: 14662.5, 0.00847117/step, 13.6609 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44194500 1832.0326 10262.8252 6814.8201 76.0253 -67677.2767 -777.4856 0.0000 0.0000 22037.6628 -27431.3964 311.4734 -49469.0592 -27252.5775 309.0367 -8.3335 19.3333 310841.2569 -13.7997 -13.9968 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 -329.829 -177.167 43.7756 -177.167 -216.841 -106.658 43.7756 -106.658 -900.029 GPRESSURE: 44195000 -396.627 -122.184 -56.1386 -68.0002 -243.577 88.661 106.539 70.7481 -798.568 PRESSAVG: 44195000 88.1383 1.44511 30.3328 1.44511 -58.8879 43.3124 30.3328 43.3124 -10.7579 GPRESSAVG: 44195000 88.091 1.69857 28.3414 1.34945 -58.8212 43.5164 29.7911 43.7746 -9.04832 TIMING: 44195000 CPU: 14666.8, 0.00855389/step Wall: 14666.8, 0.00855389/step, 13.7932 hours remaining, 3856.847656 MB of memory 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 1874.3031 10398.3809 6858.7946 80.1344 -67529.8154 -923.3565 0.0000 0.0000 21911.9397 -27329.6192 309.6965 -49241.5590 -27158.3275 310.0293 -482.2330 -479.5905 310931.3292 6.1642 6.7405 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44195000 LDB: ============= START OF LOAD BALANCING ============== 14669.6 LDB: ============== END OF LOAD BALANCING =============== 14669.6 LDB: =============== DONE WITH MIGRATION ================ 14669.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14670 LDB: Largest compute 1532 load 0.042270 is 14.1% of average load 0.300511 LDB: Average compute 0.010277 is 3.4% of average load 0.300511 LDB: TIME 14670 LOAD: AVG 0.300511 MAX 0.319493 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 14670 LOAD: AVG 0.300511 MAX 0.319493 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 14670 LOAD: AVG 0.300511 MAX 0.316713 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 14670 LDB: =============== DONE WITH MIGRATION ================ 14670 Info: useSync: 1 useProxySync: 0 PRESSURE: 44195500 -55.6121 27.2672 54.6557 27.2672 -258.836 382.865 54.6557 382.865 234.387 GPRESSURE: 44195500 166.568 393.578 32.08 -47.7151 -301.022 489.73 109.612 291.982 156.669 PRESSAVG: 44195500 15.8429 -30.5823 30.9188 -30.5823 -48.6748 -18.7049 30.9188 -18.7049 -21.9944 GPRESSAVG: 44195500 16.294 -30.5971 31.2706 -30.0764 -49.8618 -21.792 31.9798 -20.4961 -20.0984 TIMING: 44195500 CPU: 14671, 0.00848552/step Wall: 14671, 0.00848552/step, 13.6817 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44195500 1877.8656 10369.6900 6855.1166 82.0411 -67603.8210 -827.7836 0.0000 0.0000 21811.4484 -27435.4429 308.2762 -49246.8913 -27269.9480 309.0017 -26.6872 7.4048 310597.3607 -18.2755 -17.8887 PRESSURE: 44196000 -770.934 -55.9009 -59.7791 -55.9009 -241.891 160.138 -59.7791 160.138 -428.417 GPRESSURE: 44196000 -779.819 -56.5956 -86.3521 -26.0034 -200.21 -57.978 -14.165 371.597 -367.679 PRESSAVG: 44196000 16.0835 37.1877 2.42443 37.1877 -50.7237 6.19717 2.42443 6.19717 -6.31187 GPRESSAVG: 44196000 15.4896 37.4599 2.81596 38.2967 -49.7239 6.40201 1.05154 7.29575 -7.05492 TIMING: 44196000 CPU: 14675.3, 0.00844185/step Wall: 14675.3, 0.00844185/step, 13.6101 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44196000 1903.5820 10392.9727 6887.2824 89.1587 -67931.5933 -675.4671 0.0000 0.0000 21835.1016 -27498.9631 308.6105 -49334.0647 -27323.8711 309.1880 -480.4141 -449.2359 310787.7018 -13.6507 -13.7631 PRESSURE: 44196500 -273.961 -46.0304 305.688 -46.0304 685.168 259.045 305.688 259.045 -551.037 GPRESSURE: 44196500 -102.901 -93.7271 208.319 -157.447 565.534 228.626 202.355 -3.43905 -520.355 PRESSAVG: 44196500 -50.0723 -0.235004 44.7 -0.235004 -2.9675 -39.6315 44.7 -39.6315 21.9421 GPRESSAVG: 44196500 -50.3064 -1.40792 43.1092 0.662862 -2.98824 -38.5072 43.5597 -40.079 23.0749 TIMING: 44196500 CPU: 14679.5, 0.00844559/step Wall: 14679.5, 0.00844559/step, 13.615 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44196500 1907.4653 10242.8371 6860.8895 94.0599 -67904.8481 -577.4582 0.0000 0.0000 21944.1715 -27432.8828 310.1521 -49377.0543 -27264.0462 308.8389 -46.6103 -19.2406 310079.5324 -10.3659 -10.0732 LDB: ============= START OF LOAD BALANCING ============== 14683.1 LDB: ============== END OF LOAD BALANCING =============== 14683.1 LDB: =============== DONE WITH MIGRATION ================ 14683.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14683.5 LDB: Largest compute 2939 load 0.040639 is 13.5% of average load 0.301371 LDB: Average compute 0.010321 is 3.4% of average load 0.301371 LDB: TIME 14683.5 LOAD: AVG 0.301371 MAX 0.330978 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 14683.5 LOAD: AVG 0.301371 MAX 0.330978 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 14683.5 LOAD: AVG 0.301371 MAX 0.317666 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 14683.5 LDB: =============== DONE WITH MIGRATION ================ 14683.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44197000 508.112 -70.7898 124.405 -70.7898 -66.5238 118.284 124.405 118.284 -190.725 GPRESSURE: 44197000 504.631 -130.729 112.974 -129.187 60.0655 -104.401 172.808 39.8223 -231.549 PRESSAVG: 44197000 -2.40784 -1.67229 -15.2628 -1.67229 -27.0722 -62.2852 -15.2628 -62.2852 35.8099 GPRESSAVG: 44197000 -0.583219 -1.18249 -13.3877 -2.58317 -26.5134 -62.7052 -14.8482 -63.3105 33.2793 TIMING: 44197000 CPU: 14683.7, 0.00848879/step Wall: 14683.7, 0.00848879/step, 13.6835 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44197000 1916.7763 10208.2085 6839.4650 76.1046 -67947.6228 -580.3193 0.0000 0.0000 21810.7622 -27676.6255 308.2665 -49487.3877 -27499.3132 308.2995 83.6208 111.0492 309710.2642 2.1100 2.0609 PRESSURE: 44197500 286.087 -233.247 -360.688 -233.247 79.5729 -188.501 -360.688 -188.501 21.2352 GPRESSURE: 44197500 278.562 -319.758 -293.718 -170.773 295.962 -290.675 -199.073 -113.095 -144.597 PRESSAVG: 44197500 -5.14162 -20.8641 39.3545 -20.8641 -15.7708 6.58922 39.3545 6.58922 -13.4842 GPRESSAVG: 44197500 -5.81087 -19.4574 40.5014 -20.8005 -16.4022 7.26142 37.6703 7.36515 -14.3733 TIMING: 44197500 CPU: 14688, 0.00851371/step Wall: 14688, 0.00851371/step, 13.7224 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44197500 1886.1617 10365.7969 6828.4632 77.6163 -67755.9154 -720.0412 0.0000 0.0000 21814.6624 -27503.2562 308.3216 -49317.9186 -27323.7063 309.2156 128.9652 143.3092 311089.9358 -11.4655 -12.1954 PRESSURE: 44198000 333.323 -55.3765 416.462 -55.3765 -10.808 -235.922 416.462 -235.922 -695.886 GPRESSURE: 44198000 150.418 135.206 168.29 -115.29 189.527 -221.483 256.18 -433.941 -681.857 PRESSAVG: 44198000 44.1784 -24.8301 17.8943 -24.8301 -58.7622 18.8508 17.8943 18.8508 -21.7235 GPRESSAVG: 44198000 44.9384 -22.617 14.8523 -25.8692 -58.1537 17.6573 16.0172 17.2674 -21.5915 TIMING: 44198000 CPU: 14692.2, 0.00850722/step Wall: 14692.2, 0.00850722/step, 13.7108 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44198000 1906.8384 10441.4693 6862.0042 85.8543 -67457.0261 -758.4041 0.0000 0.0000 21882.9061 -27036.3579 309.2862 -48919.2640 -26874.0782 311.5536 -124.4571 -113.9704 309647.2906 -12.1025 -11.6023 LDB: ============= START OF LOAD BALANCING ============== 14696.7 LDB: ============== END OF LOAD BALANCING =============== 14696.7 LDB: =============== DONE WITH MIGRATION ================ 14696.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14697.1 LDB: Largest compute 1400 load 0.042174 is 14.0% of average load 0.300519 LDB: Average compute 0.010208 is 3.4% of average load 0.300519 LDB: TIME 14697.1 LOAD: AVG 0.300519 MAX 0.32471 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 14697.1 LOAD: AVG 0.300519 MAX 0.32471 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 14697.1 LOAD: AVG 0.300519 MAX 0.317019 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 14697.1 LDB: =============== DONE WITH MIGRATION ================ 14697.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44198500 -468.628 -45.6074 251.076 -45.6074 156.042 -87.0019 251.076 -87.0019 252.154 GPRESSURE: 44198500 -546.512 -132.083 135.972 108.544 201.479 -95.76 144.119 -142.628 305.241 PRESSAVG: 44198500 9.48972 -7.21748 84.9478 -7.21748 -14.2149 -35.2844 84.9478 -35.2844 -1.9424 GPRESSAVG: 44198500 10.89 -6.17344 84.9725 -7.14806 -13.387 -35.9429 84.2278 -34.3176 -2.01398 TIMING: 44198500 CPU: 14696.5, 0.00845976/step Wall: 14696.5, 0.00845976/step, 13.6331 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44198500 1839.5895 10174.1074 6867.2358 77.9713 -67453.4988 -888.6144 0.0000 0.0000 22175.5293 -27207.6799 313.4220 -49383.2091 -27034.7375 310.1297 -20.1439 -13.2643 311040.8363 -2.2225 -1.5037 PRESSURE: 44199000 -391.749 -297.053 -379.502 -297.053 240.056 151.651 -379.502 151.651 -865.52 GPRESSURE: 44199000 -304.867 -230.416 -608.392 -360.125 298.657 42.1374 -262.706 35.1274 -891.701 PRESSAVG: 44199000 28.8728 22.2365 -41.6791 22.2365 -23.5095 -89.9256 -41.6791 -89.9256 -10.7678 GPRESSAVG: 44199000 29.853 22.2107 -41.5875 19.1423 -22.926 -91.0128 -41.3761 -89.6132 -10.0775 TIMING: 44199000 CPU: 14700.7, 0.00850181/step Wall: 14700.7, 0.00850181/step, 13.6997 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44199000 1869.3489 10342.3296 6855.9713 87.3165 -67608.5120 -727.4897 0.0000 0.0000 21943.6639 -27237.3714 310.1449 -49181.0354 -27080.2154 311.1792 -339.0713 -299.3037 311958.5162 -1.8015 -1.0501 PRESSURE: 44199500 -361.507 127.794 132.859 127.794 140.084 161.298 132.859 161.298 366.397 GPRESSURE: 44199500 -322.915 -39.7689 -59.283 289.399 149.689 165.353 327.324 0.682881 337.556 PRESSAVG: 44199500 38.5153 -19.7775 35.9633 -19.7775 27.564 -16.0579 35.9633 -16.0579 -5.65909 GPRESSAVG: 44199500 39.6986 -19.3141 36.8023 -18.3902 28.2997 -17.3525 34.7565 -16.6867 -5.65177 TIMING: 44199500 CPU: 14705, 0.00852178/step Wall: 14705, 0.00852178/step, 13.7307 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44199500 1860.1261 10292.1903 6923.6017 98.1991 -67663.7349 -648.7017 0.0000 0.0000 21984.9142 -27153.4053 310.7279 -49138.3196 -26981.5964 310.8238 48.3245 54.7765 310059.1121 20.1401 20.7822 LDB: ============= START OF LOAD BALANCING ============== 14710.3 LDB: ============== END OF LOAD BALANCING =============== 14710.3 LDB: =============== DONE WITH MIGRATION ================ 14710.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14710.7 LDB: Largest compute 140 load 0.044118 is 14.7% of average load 0.301045 LDB: Average compute 0.010254 is 3.4% of average load 0.301045 LDB: TIME 14710.7 LOAD: AVG 0.301045 MAX 0.325824 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 14710.7 LOAD: AVG 0.301045 MAX 0.325824 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 14710.7 LOAD: AVG 0.301045 MAX 0.316631 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 14710.7 LDB: =============== DONE WITH MIGRATION ================ 14710.7 Info: useSync: 1 useProxySync: 0 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 369.994 150.59 -77.3564 150.59 314.736 162.096 -77.3564 162.096 16.2941 GPRESSURE: 44200000 247.915 233.849 -123.57 151.404 482.356 156.964 -151.958 221.868 5.38275 PRESSAVG: 44200000 56.1415 -11.9809 41.4375 -11.9809 -63.0018 -19.533 41.4375 -19.533 16.5731 GPRESSAVG: 44200000 56.3039 -11.2643 40.6395 -14.6853 -61.9517 -17.3869 39.957 -18.7377 17.0525 TIMING: 44200000 CPU: 14709.2, 0.00850239/step Wall: 14709.2, 0.0085024/step, 13.6983 hours remaining, 3856.847656 MB of memory 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 1891.3758 10500.5422 6870.4635 82.6220 -67804.7253 -534.3777 0.0000 0.0000 22064.2972 -26929.8022 311.8499 -48994.0994 -26762.2248 311.4408 233.6745 245.2176 311434.5969 3.2376 3.8016 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44200000 PRESSURE: 44200500 545.494 -347.031 322.833 -347.031 889.679 -138.651 322.833 -138.651 230.154 GPRESSURE: 44200500 562.833 -182.791 233.716 -207.693 757.367 -166.849 294.05 80.1052 392.079 PRESSAVG: 44200500 92.9997 -4.40133 41.9006 -4.40133 -74.8156 16.6215 41.9006 16.6215 -10.9324 GPRESSAVG: 44200500 92.8858 -5.06317 41.4269 -6.07107 -75.3094 15.9069 41.1047 16.0006 -9.36783 TIMING: 44200500 CPU: 14713.5, 0.00846387/step Wall: 14713.5, 0.00846387/step, 13.6351 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44200500 1805.9774 10246.6972 6885.2007 83.0919 -67654.1960 -574.1967 0.0000 0.0000 21897.0280 -27310.3975 309.4858 -49207.4255 -27142.4874 311.0591 555.1088 570.7596 310448.1285 2.4172 2.7362 PRESSURE: 44201000 289.571 -127.52 -159.259 -127.52 -104.612 -114.693 -159.259 -114.693 -41.8956 GPRESSURE: 44201000 169.798 -167.723 -205.616 -55.936 65.1182 25.9368 -274.157 -30.1399 -29.2207 PRESSAVG: 44201000 48.8744 -27.9547 -7.57993 -27.9547 -60.158 -16.4847 -7.57993 -16.4847 5.56052 GPRESSAVG: 44201000 47.9427 -28.0558 -9.74008 -28.8913 -59.2575 -15.6091 -7.89911 -15.8399 5.12607 TIMING: 44201000 CPU: 14717.7, 0.00845175/step Wall: 14717.7, 0.00845175/step, 13.6144 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44201000 1844.3781 10318.7968 6819.2414 88.6575 -67687.2218 -594.1054 0.0000 0.0000 21767.9779 -27442.2755 307.6618 -49210.2534 -27272.5134 308.6543 47.6877 68.5651 311532.9227 -1.9077 -2.0629 PRESSURE: 44201500 -21.1037 -91.5892 373.072 -91.5892 154.488 202.549 373.072 202.549 288.317 GPRESSURE: 44201500 246.361 -12.4253 525.248 -148.359 -3.84023 314.191 165.16 219.429 233.511 PRESSAVG: 44201500 -15.4981 -58.4054 33.3971 -58.4054 -49.4364 -62.6096 33.3971 -62.6096 8.95073 GPRESSAVG: 44201500 -14.038 -57.9211 34.945 -56.1571 -49.4347 -62.8997 31.1225 -58.6588 7.66486 TIMING: 44201500 CPU: 14721.9, 0.00850929/step Wall: 14721.9, 0.00850929/step, 13.7059 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44201500 1858.9117 10418.1477 6834.8736 80.8829 -67835.5293 -484.7441 0.0000 0.0000 21792.2024 -27335.2551 308.0042 -49127.4575 -27174.7504 308.9780 140.5671 158.6771 310653.1889 -18.6613 -18.6026 LDB: ============= START OF LOAD BALANCING ============== 14723.9 LDB: ============== END OF LOAD BALANCING =============== 14723.9 LDB: =============== DONE WITH MIGRATION ================ 14723.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14724.3 LDB: Largest compute 1400 load 0.042145 is 14.1% of average load 0.299923 LDB: Average compute 0.010219 is 3.4% of average load 0.299923 LDB: TIME 14724.3 LOAD: AVG 0.299923 MAX 0.325829 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 14724.3 LOAD: AVG 0.299923 MAX 0.325829 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 14724.3 LOAD: AVG 0.299923 MAX 0.31638 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 14724.3 LDB: =============== DONE WITH MIGRATION ================ 14724.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44202000 374.527 -152.161 135.23 -152.161 68.2296 357.558 135.23 357.558 457.588 GPRESSURE: 44202000 361.401 -314.903 33.6918 -278.677 222.286 320.802 -127.162 404.312 358.647 PRESSAVG: 44202000 8.47738 -39.5027 63.898 -39.5027 -30.3041 -16.7658 63.898 -16.7658 41.2662 GPRESSAVG: 44202000 8.9185 -43.3132 62.7895 -41.3316 -28.3879 -16.6924 62.138 -17.3041 43.1607 TIMING: 44202000 CPU: 14726.2, 0.00854668/step Wall: 14726.2, 0.00854668/step, 13.7649 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44202000 1837.6294 10273.4499 6801.4057 83.0333 -67703.1831 -588.6297 0.0000 0.0000 21830.3495 -27465.9451 308.5433 -49296.2946 -27289.0917 309.3745 300.1148 314.1113 311219.8713 6.4798 7.8971 PRESSURE: 44202500 -168.909 29.6328 2.67034 29.6328 43.6963 -427.2 2.67034 -427.2 273.818 GPRESSURE: 44202500 -183.023 222.6 -4.91492 -22.5173 52.9788 -513.905 -132.041 -319.075 265.593 PRESSAVG: 44202500 87.821 -21.2231 -60.2408 -21.2231 52.669 -15.8512 -60.2408 -15.8512 -47.6217 GPRESSAVG: 44202500 89.0685 -18.1145 -59.3783 -21.0237 52.4777 -16.6748 -60.2088 -16.0216 -46.5526 TIMING: 44202500 CPU: 14730.4, 0.00847229/step Wall: 14730.4, 0.00847229/step, 13.6439 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44202500 1851.6379 10364.7447 6830.4445 71.7469 -67925.8089 -477.6444 0.0000 0.0000 22009.2940 -27275.5852 311.0725 -49284.8792 -27105.7703 310.7018 49.5352 45.1831 311089.0302 30.9561 31.6645 PRESSURE: 44203000 142.234 119.427 -12.0023 119.427 13.2515 32.035 -12.0023 32.035 -165.308 GPRESSURE: 44203000 37.9194 221.089 99.4521 135.847 3.24776 -60.8532 -14.5717 167.065 -59.7563 PRESSAVG: 44203000 19.1068 -36.3871 38.9166 -36.3871 2.7314 -57.4053 38.9166 -57.4053 -18.5232 GPRESSAVG: 44203000 19.1009 -34.7155 39.1393 -35.7214 2.22936 -59.0949 40.1591 -57.2474 -19.5375 TIMING: 44203000 CPU: 14734.7, 0.00846512/step Wall: 14734.7, 0.00846512/step, 13.6312 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44203000 1880.0363 10307.3208 6882.4040 77.8010 -67713.0653 -582.1237 0.0000 0.0000 21870.4861 -27277.1410 309.1106 -49147.6270 -27109.3418 310.2046 -3.2745 -6.1964 312631.0949 1.1050 0.5976 LDB: ============= START OF LOAD BALANCING ============== 14737.5 LDB: ============== END OF LOAD BALANCING =============== 14737.5 LDB: =============== DONE WITH MIGRATION ================ 14737.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14737.8 LDB: Largest compute 130 load 0.043675 is 14.5% of average load 0.300298 LDB: Average compute 0.010223 is 3.4% of average load 0.300298 LDB: TIME 14737.8 LOAD: AVG 0.300298 MAX 0.330044 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 14737.8 LOAD: AVG 0.300298 MAX 0.330044 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 14737.8 LOAD: AVG 0.300298 MAX 0.316611 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 14737.9 LDB: =============== DONE WITH MIGRATION ================ 14737.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44203500 -133.662 -121.182 79.0908 -121.182 -204.425 -69.4333 79.0908 -69.4333 -211.006 GPRESSURE: 44203500 -13.475 -335.019 390.704 141.143 -309.038 26.3433 -184.642 -41.5495 -131.518 PRESSAVG: 44203500 -12.5721 -36.7597 -19.3875 -36.7597 -12.7356 -89.0632 -19.3875 -89.0632 5.00572 GPRESSAVG: 44203500 -11.5676 -39.8411 -18.1305 -34.3473 -13.9638 -87.2751 -20.8263 -90.2039 6.50116 TIMING: 44203500 CPU: 14738.9, 0.0084568/step Wall: 14738.9, 0.0084568/step, 13.6166 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44203500 1826.7638 10394.3110 6852.8164 82.3261 -67833.8662 -548.8763 0.0000 0.0000 21812.0171 -27414.5080 308.2842 -49226.5252 -27244.5766 310.0369 -183.0307 -151.3436 312471.8557 -6.7673 -6.3434 PRESSURE: 44204000 13.3201 177.915 253.589 177.915 34.1864 -68.5406 253.589 -68.5406 286.338 GPRESSURE: 44204000 108.845 122.602 232.1 -23.4794 10.2131 2.36872 32.8901 43.8129 327.213 PRESSAVG: 44204000 34.091 -28.0366 29.1233 -28.0366 -36.2764 -50.9134 29.1233 -50.9134 -9.45752 GPRESSAVG: 44204000 33.3807 -26.2918 26.6089 -29.2202 -34.5426 -51.2674 28.7504 -50.001 -11.1076 TIMING: 44204000 CPU: 14743.1, 0.00847116/step Wall: 14743.1, 0.00847116/step, 13.6386 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44204000 1899.2708 10335.6606 6887.0442 84.5313 -67780.0940 -599.9414 0.0000 0.0000 21919.5635 -27253.9649 309.8043 -49173.5285 -27079.0254 310.5670 111.2814 148.7570 311842.1079 -3.8810 -4.0898 PRESSURE: 44204500 -126.855 258.33 -0.266691 258.33 -214.619 -134.461 -0.266691 -134.461 221.81 GPRESSURE: 44204500 -226.101 316.685 3.90024 128.758 -208.09 -78.8309 206.328 -132.661 369.608 PRESSAVG: 44204500 56.2643 -26.1242 40.6008 -26.1242 -74.7274 30.5174 40.6008 30.5174 12.0877 GPRESSAVG: 44204500 55.7414 -27.9699 41.4356 -25.9957 -74.3844 29.9492 41.2262 30.3241 13.0976 TIMING: 44204500 CPU: 14747.4, 0.00844962/step Wall: 14747.4, 0.00844962/step, 13.6027 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44204500 1866.7002 10280.1099 6811.0521 79.3299 -67824.5359 -668.7011 0.0000 0.0000 21818.5906 -27637.4543 308.3771 -49456.0449 -27471.9322 309.7865 -39.8880 -21.5276 312532.3181 -2.1251 -1.8485 LDB: ============= START OF LOAD BALANCING ============== 14751 LDB: ============== END OF LOAD BALANCING =============== 14751 LDB: =============== DONE WITH MIGRATION ================ 14751 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14751.4 LDB: Largest compute 1400 load 0.043960 is 14.7% of average load 0.299294 LDB: Average compute 0.010232 is 3.4% of average load 0.299294 LDB: TIME 14751.4 LOAD: AVG 0.299294 MAX 0.323899 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 14751.4 LOAD: AVG 0.299294 MAX 0.323899 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 14751.4 LOAD: AVG 0.299294 MAX 0.315757 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 14751.4 LDB: =============== DONE WITH MIGRATION ================ 14751.4 Info: useSync: 1 useProxySync: 0 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 561.617 -112.667 -30.2075 -112.667 44.7261 21.6334 -30.2075 21.6334 9.21968 GPRESSURE: 44205000 429.889 -23.8401 -95.3866 -234.898 104.821 -71.4437 -291.768 -47.5154 27.8565 PRESSAVG: 44205000 17.475 -2.46621 31.5008 -2.46621 -16.2765 -3.95619 31.5008 -3.95619 24.1565 GPRESSAVG: 44205000 18.4275 -0.0322859 31.1681 -3.599 -17.7384 -3.68967 32.0988 -5.09264 24.0652 TIMING: 44205000 CPU: 14751.6, 0.00848835/step Wall: 14751.6, 0.00848835/step, 13.6639 hours remaining, 3856.847656 MB of memory 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 1917.3059 10355.2709 6875.8520 76.2445 -67984.6073 -564.4792 0.0000 0.0000 21954.1932 -27370.2199 310.2937 -49324.4131 -27198.8320 309.5712 205.1877 187.5220 310375.0614 8.4517 8.2515 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44205000 PRESSURE: 44205500 -306.214 57.5449 -27.0481 57.5449 852.922 254.133 -27.0481 254.133 479.689 GPRESSURE: 44205500 -205.592 -11.8987 118.672 154.561 710.069 192.516 117.638 213.081 527.105 PRESSAVG: 44205500 25.188 -0.757801 -12.8891 -0.757801 -35.9898 -5.23983 -12.8891 -5.23983 4.12992 GPRESSAVG: 44205500 23.6424 0.910384 -10.8503 1.49974 -35.5533 -5.34267 -11.339 -4.7539 3.68814 TIMING: 44205500 CPU: 14755.8, 0.00847155/step Wall: 14755.8, 0.00847155/step, 13.6357 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44205500 1839.6166 10333.6016 6835.7962 87.0437 -68025.2639 -539.5580 0.0000 0.0000 22017.8986 -27450.8651 311.1941 -49468.7637 -27276.8430 309.7763 342.1324 343.8609 308601.6392 -2.2240 -2.7409 PRESSURE: 44206000 -145.043 -99.3493 -131.44 -99.3493 149.617 -38.6537 -131.44 -38.6537 -711.852 GPRESSURE: 44206000 -196.854 -118.909 39.4248 -143.737 139.077 -14.3046 -205.49 -122.288 -522.411 PRESSAVG: 44206000 -16.298 -16.5414 75.2565 -16.5414 38.6972 -44.5076 75.2565 -44.5076 55.5205 GPRESSAVG: 44206000 -16.2941 -15.5793 76.1 -17.7167 40.1734 -42.2419 74.5043 -45.6772 53.3866 TIMING: 44206000 CPU: 14760.1, 0.00851101/step Wall: 14760.1, 0.00851101/step, 13.698 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44206000 1788.1847 10282.7903 6845.6775 71.2100 -67635.0837 -630.1664 0.0000 0.0000 22102.9832 -27174.4043 312.3967 -49277.3875 -26989.6264 310.0096 -235.7592 -193.3961 311426.6453 25.9732 25.7553 LDB: ============= START OF LOAD BALANCING ============== 14764.6 LDB: ============== END OF LOAD BALANCING =============== 14764.6 LDB: =============== DONE WITH MIGRATION ================ 14764.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14765 LDB: Largest compute 145 load 0.044323 is 14.8% of average load 0.299262 LDB: Average compute 0.010255 is 3.4% of average load 0.299262 LDB: TIME 14765 LOAD: AVG 0.299262 MAX 0.336257 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 14765 LOAD: AVG 0.299262 MAX 0.336257 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 14765 LOAD: AVG 0.299262 MAX 0.31557 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 14765 LDB: =============== DONE WITH MIGRATION ================ 14765 Info: useSync: 1 useProxySync: 0 PRESSURE: 44206500 26.9693 -173.716 184.732 -173.716 -203.076 42.7629 184.732 42.7629 -81.0976 GPRESSURE: 44206500 322.95 -213.268 113.206 -9.78196 -403.235 -31.6699 97.1388 201.733 -114.559 PRESSAVG: 44206500 -5.69984 -38.42 22.2561 -38.42 -38.6741 66.063 22.2561 66.063 -14.7523 GPRESSAVG: 44206500 -3.97637 -38.3695 20.9601 -38.2137 -38.6147 63.1959 21.0022 66.2971 -14.9541 TIMING: 44206500 CPU: 14764.4, 0.00856407/step Wall: 14764.4, 0.00856407/step, 13.7822 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44206500 1889.8646 10367.1223 6831.6385 88.9530 -67387.0544 -731.9262 0.0000 0.0000 21914.9976 -27026.4046 309.7397 -48941.4022 -26850.6887 311.0707 -85.7347 -64.9483 311605.5688 -19.7087 -19.1817 PRESSURE: 44207000 -497.475 97.1907 -171.952 97.1907 -346.075 -419.081 -171.952 -419.081 188.033 GPRESSURE: 44207000 -320.104 107.039 -254.461 -79.2368 -413.646 -240.212 -105.297 -369.457 22.7576 PRESSAVG: 44207000 35.8887 -1.84299 93.6998 -1.84299 -21.757 3.98155 93.6998 3.98155 -16.4119 GPRESSAVG: 44207000 34.3433 -3.24096 95.7752 -2.47368 -23.0056 6.14086 91.8662 5.22812 -15.6069 TIMING: 44207000 CPU: 14768.6, 0.00839545/step Wall: 14768.6, 0.00839545/step, 13.5097 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44207000 1821.2901 10350.6390 6841.6367 81.3255 -67349.3567 -670.0466 0.0000 0.0000 21834.6117 -27089.9003 308.6036 -48924.5120 -26911.6944 310.8887 -218.5058 -236.9975 311355.0228 -0.7601 -1.4231 PRESSURE: 44207500 -171.055 204.92 -122.855 204.92 115.045 287.477 -122.855 287.477 668.6 GPRESSURE: 44207500 -104.875 284.704 -104.263 202.418 169.286 236.552 22.2096 148.544 576.527 PRESSAVG: 44207500 28.9393 -6.08066 21.3529 -6.08066 -36.9423 76.1506 21.3529 76.1506 10.1919 GPRESSAVG: 44207500 29.5924 -5.09499 20.3393 -5.12463 -37.288 73.3465 18.0251 77.2945 9.5398 TIMING: 44207500 CPU: 14772.8, 0.00846481/step Wall: 14772.8, 0.00846481/step, 13.6201 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44207500 1865.1176 10317.8541 6778.4251 95.1600 -67595.5345 -662.5158 0.0000 0.0000 21956.8246 -27244.6690 310.3309 -49201.4935 -27071.2591 311.0810 204.1967 213.6460 311402.1476 0.7297 0.6147 LDB: ============= START OF LOAD BALANCING ============== 14778.2 LDB: ============== END OF LOAD BALANCING =============== 14778.2 LDB: =============== DONE WITH MIGRATION ================ 14778.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14778.5 LDB: Largest compute 2865 load 0.042944 is 14.3% of average load 0.300358 LDB: Average compute 0.010221 is 3.4% of average load 0.300358 LDB: TIME 14778.5 LOAD: AVG 0.300358 MAX 0.326232 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 14778.5 LOAD: AVG 0.300358 MAX 0.326232 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 14778.5 LOAD: AVG 0.300358 MAX 0.316679 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 14778.5 LDB: =============== DONE WITH MIGRATION ================ 14778.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44208000 -71.7819 170.776 -247.68 170.776 47.1771 -323.967 -247.68 -323.967 196.578 GPRESSURE: 44208000 -122.398 71.5392 -294.985 187.954 155.176 -280.544 -115.206 -173.238 173.284 PRESSAVG: 44208000 2.43847 -9.00054 -6.32821 -9.00054 -35.4385 56.1178 -6.32821 56.1178 29.0127 GPRESSAVG: 44208000 1.06773 -10.3354 -7.82055 -6.43521 -35.2095 56.1108 -4.53146 56.2869 29.076 TIMING: 44208000 CPU: 14777.1, 0.00847322/step Wall: 14777.1, 0.00847322/step, 13.6325 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44208000 1838.7631 10342.0972 6871.9632 95.6939 -67610.1003 -709.9321 0.0000 0.0000 21778.4272 -27393.0879 307.8095 -49171.5151 -27232.8140 310.6217 57.3244 68.6874 310639.1910 -1.3291 -1.6886 PRESSURE: 44208500 363.732 195.41 268.199 195.41 383.591 -43.991 268.199 -43.991 391.326 GPRESSURE: 44208500 384.047 72.1315 272.523 77.9711 401.501 -76.6732 214.583 -14.7139 396.239 PRESSAVG: 44208500 35.1341 3.60647 -12.7571 3.60647 -32.346 11.8236 -12.7571 11.8236 36.2256 GPRESSAVG: 44208500 35.1667 5.44516 -12.7181 4.17919 -31.5367 12.7757 -15.6414 11.9598 37.6657 TIMING: 44208500 CPU: 14781.3, 0.00844896/step Wall: 14781.3, 0.00844895/step, 13.5923 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44208500 1875.7309 10471.8760 6793.8975 79.8593 -67629.1584 -583.8422 0.0000 0.0000 21801.5567 -27190.0803 308.1364 -48991.6370 -27028.6119 310.9103 379.5496 393.9293 310568.9929 13.0046 13.7652 PRESSURE: 44209000 52.5283 227.125 -29.4674 227.125 -50.6792 -165.389 -29.4674 -165.389 -157.451 GPRESSURE: 44209000 20.9942 487.469 -44.5304 328.569 21.269 -97.4052 -242.778 -208.333 -163.001 PRESSAVG: 44209000 -9.93325 36.9692 -6.97202 36.9692 -12.4334 -1.59329 -6.97202 -1.59329 2.67084 GPRESSAVG: 44209000 -10.9741 38.24 -4.81097 34.7189 -11.3259 -3.17569 -9.19278 -2.46558 2.08484 TIMING: 44209000 CPU: 14785.5, 0.00846575/step Wall: 14785.5, 0.00846575/step, 13.6181 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44209000 1942.3501 10345.8149 6871.7220 70.3915 -67570.6502 -678.5877 0.0000 0.0000 21843.2149 -27175.7445 308.7252 -49018.9594 -27011.5756 310.4401 -51.8672 -40.2461 311694.8361 -6.5653 -6.7384 PRESSURE: 44209500 -534.566 138.555 58.2054 138.555 133.817 269.268 58.2054 269.268 -70.7244 GPRESSURE: 44209500 -388.792 143.031 -12.8228 287.345 77.9451 288.902 104.821 128.17 -91.9162 PRESSAVG: 44209500 24.091 69.4984 77.0678 69.4984 31.6035 57.6886 77.0678 57.6886 10.9382 GPRESSAVG: 44209500 23.9446 67.583 76.8064 70.7339 30.872 57.0659 76.0981 56.2388 11.3646 TIMING: 44209500 CPU: 14789.7, 0.00846882/step Wall: 14789.7, 0.00846882/step, 13.6219 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44209500 1871.5623 10444.4380 6900.6096 87.1442 -67941.6110 -645.6967 0.0000 0.0000 22074.8472 -27208.7064 311.9990 -49283.5536 -27036.9379 310.4744 -157.1580 -134.2544 311165.5082 22.2109 22.0604 LDB: ============= START OF LOAD BALANCING ============== 14791.7 LDB: ============== END OF LOAD BALANCING =============== 14791.7 LDB: =============== DONE WITH MIGRATION ================ 14791.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14792.1 LDB: Largest compute 1400 load 0.041239 is 13.7% of average load 0.300617 LDB: Average compute 0.010226 is 3.4% of average load 0.300617 LDB: TIME 14792.1 LOAD: AVG 0.300617 MAX 0.322248 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 14792.1 LOAD: AVG 0.300617 MAX 0.322248 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 14792.1 LOAD: AVG 0.300617 MAX 0.317133 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 14792.1 LDB: =============== DONE WITH MIGRATION ================ 14792.1 Info: useSync: 1 useProxySync: 0 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 510.445 255.852 185.26 255.852 -558.12 203.858 185.26 203.858 -52.7842 GPRESSURE: 44210000 332.457 162.908 289.016 355.648 -463.612 321.918 177.734 38.9342 91.037 PRESSAVG: 44210000 -10.8318 61.2729 17.3799 61.2729 -6.42483 0.859656 17.3799 0.859656 4.16162 GPRESSAVG: 44210000 -10.719 63.0866 15.7663 61.8416 -6.92222 1.59507 17.2701 1.20107 3.75055 TIMING: 44210000 CPU: 14794, 0.00850673/step Wall: 14794, 0.00850673/step, 13.6817 hours remaining, 3856.847656 MB of memory 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 1823.4369 10396.9480 6845.2822 85.7792 -67750.4955 -742.0291 0.0000 0.0000 21738.7602 -27602.3180 307.2489 -49341.0782 -27436.7649 309.8521 -33.4864 -13.3725 311609.6023 -4.3650 -4.6302 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44210000 PRESSURE: 44210500 -790.716 11.1079 122.564 11.1079 -193.386 140.197 122.564 140.197 -362.524 GPRESSURE: 44210500 -873.828 -174.789 103.151 -39.6306 -176.164 54.4679 -5.24668 407.175 -242.781 PRESSAVG: 44210500 9.59914 13.0485 -83.7363 13.0485 -17.3922 -4.51806 -83.7363 -4.51806 3.3674 GPRESSAVG: 44210500 7.98272 14.5388 -84.4542 11.5195 -16.944 -6.1791 -84.2212 -4.45335 4.37393 TIMING: 44210500 CPU: 14798.3, 0.0085368/step Wall: 14798.3, 0.0085368/step, 13.7288 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44210500 1888.2362 10275.3225 6796.5301 85.3366 -67849.7217 -766.4153 0.0000 0.0000 21787.2975 -27783.4140 307.9349 -49570.7115 -27603.0978 308.5000 -448.8755 -430.9244 309732.0939 -1.4752 -1.5291 PRESSURE: 44211000 74.5208 265.597 194.109 265.597 -63.0342 90.5374 194.109 90.5374 269.753 GPRESSURE: 44211000 92.8284 366.169 27.6309 198.457 -5.25049 -165.753 -41.7455 86.7197 223.066 PRESSAVG: 44211000 -63.7828 44.5697 22.0115 44.5697 35.8171 -37.6761 22.0115 -37.6761 12.6403 GPRESSAVG: 44211000 -63.3887 44.8041 21.094 43.2527 36.6343 -37.8989 21.0667 -37.4673 11.5062 TIMING: 44211000 CPU: 14802.5, 0.00847872/step Wall: 14802.5, 0.00847873/step, 13.6343 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44211000 1876.2799 10322.9458 6806.9193 66.1414 -67808.6342 -566.0547 0.0000 0.0000 21716.3461 -27586.0562 306.9321 -49302.4023 -27414.4692 308.8745 93.7466 103.5479 309999.2514 -5.1085 -5.0827 LDB: ============= START OF LOAD BALANCING ============== 14805.3 LDB: ============== END OF LOAD BALANCING =============== 14805.3 LDB: =============== DONE WITH MIGRATION ================ 14805.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14805.7 LDB: Largest compute 89 load 0.041224 is 13.7% of average load 0.300952 LDB: Average compute 0.010268 is 3.4% of average load 0.300952 LDB: TIME 14805.7 LOAD: AVG 0.300952 MAX 0.331695 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 14805.7 LOAD: AVG 0.300952 MAX 0.331695 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 14805.7 LOAD: AVG 0.300952 MAX 0.317333 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 14805.7 LDB: =============== DONE WITH MIGRATION ================ 14805.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44211500 -452.869 -89.4337 245.753 -89.4337 88.3163 -9.37064 245.753 -9.37064 -303.193 GPRESSURE: 44211500 -415.791 38.8386 210.25 -4.66049 96.2193 72.9634 338.759 -52.0328 -300.527 PRESSAVG: 44211500 -26.6708 1.10488 9.78193 1.10488 14.4745 -7.73447 9.78193 -7.73447 -8.97659 GPRESSAVG: 44211500 -24.7766 3.18299 10.9478 0.494716 13.0623 -5.21323 11.2914 -8.01642 -8.86913 TIMING: 44211500 CPU: 14806.8, 0.00853257/step Wall: 14806.8, 0.00853257/step, 13.7197 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44211500 1854.5115 10297.2880 6770.8451 70.8584 -67794.5086 -608.1117 0.0000 0.0000 21951.0367 -27458.0806 310.2491 -49409.1173 -27290.1360 310.3103 -222.5821 -206.6997 311534.2409 -7.0576 -6.8611 PRESSURE: 44212000 74.6542 12.8417 -55.0055 12.8417 132.386 127.917 -55.0055 127.917 -701.793 GPRESSURE: 44212000 112.524 -36.3845 -133.546 -69.4571 87.936 184.306 -87.3287 -205.813 -605.237 PRESSAVG: 44212000 -24.5066 -64.9858 32.5438 -64.9858 8.49013 22.4057 32.5438 22.4057 -15.3602 GPRESSAVG: 44212000 -25.0069 -65.9573 30.9889 -65.4022 9.28496 21.5252 29.7341 21.3816 -14.662 TIMING: 44212000 CPU: 14811, 0.00849204/step Wall: 14811, 0.00849204/step, 13.6533 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44212000 1913.7201 10355.7426 6808.8365 82.9686 -67754.6481 -566.4564 0.0000 0.0000 21895.2718 -27264.5647 309.4609 -49159.8365 -27093.8617 309.9089 -164.9177 -134.9257 311046.9984 -10.4589 -10.1280 PRESSURE: 44212500 -170.489 -45.3892 145.409 -45.3892 112.527 240.862 145.409 240.862 -202.269 GPRESSURE: 44212500 -104.312 -194.537 156.746 -42.803 179.079 203.795 146.271 -14.8739 -268.111 PRESSAVG: 44212500 -1.97483 -46.3932 22.1487 -46.3932 -28.7548 6.43175 22.1487 6.43175 14.4718 GPRESSAVG: 44212500 -0.516932 -44.8491 21.7005 -47.5268 -29.7539 3.29612 22.967 6.95166 14.3662 TIMING: 44212500 CPU: 14815.3, 0.00853196/step Wall: 14815.3, 0.00853196/step, 13.7163 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44212500 1889.0295 10338.7869 6828.6167 84.2004 -67896.7961 -586.3471 0.0000 0.0000 21968.9559 -27373.5538 310.5024 -49342.5098 -27208.3795 309.6013 -86.7439 -64.4478 311970.4496 -5.4193 -5.3015 LDB: ============= START OF LOAD BALANCING ============== 14819 LDB: ============== END OF LOAD BALANCING =============== 14819 LDB: =============== DONE WITH MIGRATION ================ 14819 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14819.3 LDB: Largest compute 3088 load 0.043170 is 14.4% of average load 0.300695 LDB: Average compute 0.010248 is 3.4% of average load 0.300695 LDB: TIME 14819.3 LOAD: AVG 0.300695 MAX 0.324833 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 14819.3 LOAD: AVG 0.300695 MAX 0.324833 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 14819.3 LOAD: AVG 0.300695 MAX 0.316841 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 14819.3 LDB: =============== DONE WITH MIGRATION ================ 14819.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44213000 396.074 63.7911 194.129 63.7911 115.63 85.781 194.129 85.781 289.247 GPRESSURE: 44213000 499.14 -34.4876 112.541 244.513 53.4573 373.518 360.23 -48.8459 296.128 PRESSAVG: 44213000 14.3059 -3.20971 -12.5736 -3.20971 22.2215 78.1206 -12.5736 78.1206 12.7736 GPRESSAVG: 44213000 13.5991 -5.53161 -11.6748 -0.894582 23.7493 78.453 -11.9361 77.2949 11.5229 TIMING: 44213000 CPU: 14819.6, 0.0085485/step Wall: 14819.6, 0.00854851/step, 13.7417 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44213000 1898.0115 10384.6638 6836.4899 94.0959 -67856.1215 -566.8172 0.0000 0.0000 21824.6290 -27385.0485 308.4625 -49209.6775 -27215.1731 309.5242 266.9834 282.9084 310015.2007 16.4337 16.2905 PRESSURE: 44213500 125.268 245.211 356.12 245.211 68.185 -98.3603 356.12 -98.3603 -713.263 GPRESSURE: 44213500 11.3069 101.642 390.414 122.419 87.3834 -345.281 235.814 10.8224 -606.219 PRESSAVG: 44213500 29.8216 26.4819 -10.564 26.4819 -19.1664 14.3045 -10.564 14.3045 -12.2802 GPRESSAVG: 44213500 27.3502 25.4299 -13.0059 25.6823 -17.7042 14.9895 -9.14208 15.712 -11.0717 TIMING: 44213500 CPU: 14823.8, 0.00849026/step Wall: 14823.8, 0.00849026/step, 13.6469 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44213500 1896.5691 10344.4176 6863.3461 96.9685 -67767.0307 -832.5046 0.0000 0.0000 21809.2824 -27588.9516 308.2456 -49398.2340 -27428.1183 309.3695 -173.2701 -169.1761 310649.1773 -0.5417 -0.4753 PRESSURE: 44214000 -650.294 -393.291 104.797 -393.291 -182.072 -105.646 104.797 -105.646 230.381 GPRESSURE: 44214000 -682.581 14.9244 196.3 -159.01 -115.5 -24.4842 43.8375 -52.7455 305.209 PRESSAVG: 44214000 69.6179 35.039 30.0373 35.039 -54.4272 40.7467 30.0373 40.7467 -6.87038 GPRESSAVG: 44214000 70.6575 34.0519 29.5769 33.7208 -54.0566 41.3649 30.1264 41.7384 -8.40555 TIMING: 44214000 CPU: 14828, 0.0084751/step Wall: 14828, 0.0084751/step, 13.6214 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44214000 1847.2083 10435.2684 6822.9822 97.4854 -67905.0917 -596.9654 0.0000 0.0000 21727.6201 -27571.4926 307.0914 -49299.1127 -27397.9622 309.0232 -200.6615 -164.2903 310634.8541 2.7734 2.7318 LDB: ============= START OF LOAD BALANCING ============== 14832.6 LDB: ============== END OF LOAD BALANCING =============== 14832.6 LDB: =============== DONE WITH MIGRATION ================ 14832.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14832.9 LDB: Largest compute 2970 load 0.044449 is 14.8% of average load 0.300742 LDB: Average compute 0.010220 is 3.4% of average load 0.300742 LDB: TIME 14832.9 LOAD: AVG 0.300742 MAX 0.325112 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 14832.9 LOAD: AVG 0.300742 MAX 0.325112 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 14832.9 LOAD: AVG 0.300742 MAX 0.316386 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 14832.9 LDB: =============== DONE WITH MIGRATION ================ 14832.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44214500 -290.205 -68.6012 -78.0938 -68.6012 -543.966 -15.9566 -78.0938 -15.9566 -672.819 GPRESSURE: 44214500 -317.986 107.779 -185.282 -142.046 -521.959 -93.1078 149.193 91.5747 -589.304 PRESSAVG: 44214500 23.1401 7.55702 10.7551 7.55702 -18.0959 24.7632 10.7551 24.7632 -7.00858 GPRESSAVG: 44214500 25.5614 5.50456 10.2052 9.23139 -16.9368 26.6255 9.39565 24.554 -6.35357 TIMING: 44214500 CPU: 14832.3, 0.00854106/step Wall: 14832.3, 0.00854106/step, 13.7262 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44214500 1893.9788 10397.7956 6834.7426 92.8753 -67812.5348 -676.7758 0.0000 0.0000 21921.8159 -27348.1024 309.8361 -49269.9182 -27180.0145 309.4276 -502.3296 -476.4165 310499.5306 -0.6548 0.7570 WRITING COORDINATES TO DCD FILE AT STEP 44215000 WRITING COORDINATES TO RESTART FILE AT STEP 44215000 FINISHED WRITING RESTART COORDINATES PRESSURE: 44215000 -169.141 139.033 -624.284 139.033 -242.52 391.554 -624.284 391.554 524.77 GPRESSURE: 44215000 -228.018 249.493 -551.714 57.5253 -251.048 335.3 -616.065 237.453 701.564 PRESSAVG: 44215000 -17.6219 41.1576 9.79935 41.1576 -21.7213 36.1271 9.79935 36.1271 -2.2631 GPRESSAVG: 44215000 -16.2398 40.8129 9.5227 38.0283 -22.5261 35.4918 11.6266 37.4734 -2.27683 TIMING: 44215000 CPU: 14836.6, 0.00849507/step Wall: 14836.6, 0.00849507/step, 13.6511 hours remaining, 3856.847656 MB of memory 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 1891.0852 10482.1308 6843.3217 67.7729 -67900.0888 -546.2672 0.0000 0.0000 22003.5202 -27158.5253 310.9909 -49162.0455 -26989.8030 309.9417 37.7033 74.1660 311390.1939 -13.8688 -13.6809 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44215000 WRITING VELOCITIES TO RESTART FILE AT STEP 44215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44215500 -12.6601 151.695 324.221 151.695 -239.101 -344.299 324.221 -344.299 -324.389 GPRESSURE: 44215500 30.6679 225.57 562.949 6.62737 -233.894 -252.184 428.351 -438.074 -301.266 PRESSAVG: 44215500 53.5443 1.12514 54.416 1.12514 -41.8791 25.0711 54.416 25.0711 -18.2368 GPRESSAVG: 44215500 54.101 3.35124 56.8529 -0.687183 -44.2113 23.4258 54.63 26.4151 -18.8337 TIMING: 44215500 CPU: 14840.8, 0.00843387/step Wall: 14840.8, 0.00843387/step, 13.5516 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44215500 1866.9929 10494.0785 6837.5046 85.5159 -68050.5597 -569.7791 0.0000 0.0000 21936.9880 -27399.2591 310.0505 -49336.2471 -27232.2066 310.8998 -192.0500 -168.1640 310386.7091 -2.1905 -2.9813 LDB: ============= START OF LOAD BALANCING ============== 14846.1 LDB: ============== END OF LOAD BALANCING =============== 14846.1 LDB: =============== DONE WITH MIGRATION ================ 14846.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14846.5 LDB: Largest compute 3088 load 0.041261 is 13.7% of average load 0.301522 LDB: Average compute 0.010257 is 3.4% of average load 0.301522 LDB: TIME 14846.5 LOAD: AVG 0.301522 MAX 0.331082 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 14846.5 LOAD: AVG 0.301522 MAX 0.331082 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 14846.5 LOAD: AVG 0.301522 MAX 0.317978 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 14846.5 LDB: =============== DONE WITH MIGRATION ================ 14846.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44216000 219.655 214.367 7.0754 214.367 -300.185 -158.24 7.0754 -158.24 443.155 GPRESSURE: 44216000 238.733 328.209 -1.09531 86.5657 -336.445 -164.424 -238.179 -219.096 482.733 PRESSAVG: 44216000 29.5 -51.0321 -29.0888 -51.0321 -22.7309 34.8459 -29.0888 34.8459 -29.7616 GPRESSAVG: 44216000 28.6757 -50.6014 -30.8383 -51.3937 -22.7341 35.6245 -30.1543 33.4409 -28.9408 TIMING: 44216000 CPU: 14845, 0.00847385/step Wall: 14845, 0.00847385/step, 13.6147 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44216000 1842.0575 10336.4873 6838.8098 77.1034 -67792.2511 -594.6203 0.0000 0.0000 22034.6332 -27257.7801 311.4306 -49292.4134 -27086.0563 310.9996 120.8750 128.3401 309509.7126 -7.6642 -7.6664 PRESSURE: 44216500 367.383 349.967 -145.871 349.967 -513.244 -75.5574 -145.871 -75.5574 246.358 GPRESSURE: 44216500 183.374 376.967 20.9872 365.728 -434.515 -273.71 -456.661 -60.1336 397.795 PRESSAVG: 44216500 38.8993 0.773302 67.0627 0.773302 9.11178 32.1219 67.0627 32.1219 19.3562 GPRESSAVG: 44216500 40.431 -1.17996 65.7026 3.03716 10.5621 32.8231 67.1032 31.2443 18.3546 TIMING: 44216500 CPU: 14849.2, 0.00847518/step Wall: 14849.2, 0.00847518/step, 13.6156 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44216500 1847.3031 10280.4669 6853.8111 80.7165 -67362.5923 -1008.9285 0.0000 0.0000 22030.8901 -27278.3332 311.3777 -49309.2233 -27105.5754 310.2833 33.4991 48.8846 312043.6888 22.4558 23.1159 PRESSURE: 44217000 258.519 -250.059 -19.8161 -250.059 354.099 -96.7917 -19.8161 -96.7917 358.565 GPRESSURE: 44217000 284.941 -253.126 58.8752 -250.338 530.793 -147.509 236.687 16.3985 223.648 PRESSAVG: 44217000 33.4379 8.41438 117.215 8.41438 -10.3056 -16.3302 117.215 -16.3302 -4.87685 GPRESSAVG: 44217000 35.087 10.3321 116.78 5.82943 -11.3152 -16.8233 117.865 -14.6259 -6.59139 TIMING: 44217000 CPU: 14853.5, 0.00844794/step Wall: 14853.5, 0.00844794/step, 13.5707 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44217000 1890.2741 10455.1724 6830.3811 74.4266 -67856.9912 -633.5173 0.0000 0.0000 22019.1310 -27221.1233 311.2115 -49240.2543 -27047.5892 310.8986 323.7276 346.4609 310774.5027 6.0852 5.7268 PRESSURE: 44217500 -85.1876 -385.785 159.736 -385.785 194.386 67.9652 159.736 67.9652 336.537 GPRESSURE: 44217500 -46.2756 -368.2 214.754 -158.472 199.778 239.38 105.452 38.7768 352.707 PRESSAVG: 44217500 -19.9123 -53.4154 50.545 -53.4154 55.1032 60.9371 50.545 60.9371 29.8419 GPRESSAVG: 44217500 -21.8157 -49.8334 49.7341 -53.6131 54.2497 60.9037 49.5975 59.9391 30.6708 TIMING: 44217500 CPU: 14857.7, 0.00848048/step Wall: 14857.7, 0.00848048/step, 13.6218 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44217500 1858.0439 10354.8245 6807.3874 99.2421 -67498.4241 -781.6331 0.0000 0.0000 21955.6555 -27204.9037 310.3144 -49160.5593 -27031.4909 311.6793 148.5785 168.7362 310150.1216 21.6776 21.0349 LDB: ============= START OF LOAD BALANCING ============== 14859.7 LDB: ============== END OF LOAD BALANCING =============== 14859.7 LDB: =============== DONE WITH MIGRATION ================ 14859.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14860 LDB: Largest compute 2882 load 0.041180 is 13.7% of average load 0.300703 LDB: Average compute 0.010277 is 3.4% of average load 0.300703 LDB: TIME 14860 LOAD: AVG 0.300703 MAX 0.329738 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 14860 LOAD: AVG 0.300703 MAX 0.329738 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 14860 LOAD: AVG 0.300703 MAX 0.31724 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 14860 LDB: =============== DONE WITH MIGRATION ================ 14860 Info: useSync: 1 useProxySync: 0 PRESSURE: 44218000 -147.515 35.061 152.395 35.061 203.951 261.079 152.395 261.079 309.677 GPRESSURE: 44218000 -9.24372 155.879 199.25 84.2642 379.888 236.163 139.988 439.227 86.4765 PRESSAVG: 44218000 -7.9834 -45.4983 -26.1649 -45.4983 4.35702 44.2275 -26.1649 44.2275 -19.7134 GPRESSAVG: 44218000 -7.93627 -44.4243 -26.3481 -43.4809 3.59538 41.8174 -25.3972 47.1263 -20.1684 TIMING: 44218000 CPU: 14862, 0.00848788/step Wall: 14862, 0.00848788/step, 13.6325 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44218000 1832.0102 10241.0472 6862.5567 101.7975 -67733.4003 -664.1037 0.0000 0.0000 21961.0937 -27398.9987 310.3912 -49360.0924 -27223.2102 310.1883 122.0378 152.3737 310617.8867 -7.7799 -8.1698 PRESSURE: 44218500 336.571 -19.9859 41.5366 -19.9859 171.796 -89.8106 41.5366 -89.8106 373.496 GPRESSURE: 44218500 426.313 158.369 67.9126 2.00053 39.3344 -225.434 102.271 267.912 420.52 PRESSAVG: 44218500 22.6368 -1.22974 9.25631 -1.22974 -4.25522 81.4293 9.25631 81.4293 2.39298 GPRESSAVG: 44218500 22.3525 -0.16435 10.3516 -1.40149 -5.2263 79.6431 10.7764 80.8816 3.76093 TIMING: 44218500 CPU: 14866.2, 0.00842549/step Wall: 14866.2, 0.00842549/step, 13.5311 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44218500 1884.7721 10354.4010 6850.5784 91.1677 -68153.1301 -402.3980 0.0000 0.0000 21927.9141 -27446.6949 309.9223 -49374.6090 -27282.6475 309.5759 293.9540 295.3891 309845.2511 6.9249 6.9624 PRESSURE: 44219000 359.197 -286.603 -364.496 -286.603 -237.697 -162.427 -364.496 -162.427 189.918 GPRESSURE: 44219000 468.983 -296.385 -278.984 -151.134 -270.749 -104.101 -332.23 47.5535 197.999 PRESSAVG: 44219000 -29.4133 2.16521 -24.7681 2.16521 66.2505 31.5453 -24.7681 31.5453 15.0796 GPRESSAVG: 44219000 -30.3865 2.30399 -26.5147 3.01388 67.9392 33.3143 -26.3255 31.6543 13.6425 TIMING: 44219000 CPU: 14870.4, 0.00845249/step Wall: 14870.4, 0.00845249/step, 13.5733 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44219000 1849.5904 10429.2748 6901.9607 76.1385 -67930.4710 -697.6841 0.0000 0.0000 21789.7229 -27581.4678 307.9691 -49371.1907 -27414.9721 309.8127 103.8058 132.0779 309678.3081 17.3056 17.0650 LDB: ============= START OF LOAD BALANCING ============== 14873.2 LDB: ============== END OF LOAD BALANCING =============== 14873.2 LDB: =============== DONE WITH MIGRATION ================ 14873.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14873.6 LDB: Largest compute 89 load 0.042488 is 14.1% of average load 0.300805 LDB: Average compute 0.010272 is 3.4% of average load 0.300805 LDB: TIME 14873.6 LOAD: AVG 0.300805 MAX 0.324315 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 14873.6 LOAD: AVG 0.300805 MAX 0.324315 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 14873.6 LOAD: AVG 0.300805 MAX 0.316952 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 14873.6 LDB: =============== DONE WITH MIGRATION ================ 14873.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44219500 -181.469 181.039 324.731 181.039 357.834 420.731 324.731 420.731 -73.6376 GPRESSURE: 44219500 -66.4217 60.9758 455.896 158.492 230.1 217.717 447.54 270.314 -25.1198 PRESSAVG: 44219500 20.6744 -87.2516 71.1635 -87.2516 28.6152 72.8303 71.1635 72.8303 29.9586 GPRESSAVG: 44219500 21.3565 -85.6615 68.4439 -88.972 26.6767 71.6937 69.6545 72.3768 31.8466 TIMING: 44219500 CPU: 14874.7, 0.00855522/step Wall: 14874.7, 0.00855522/step, 13.7371 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44219500 1899.2411 10339.1116 6817.5436 73.8473 -67988.3695 -643.7559 0.0000 0.0000 22007.6602 -27494.7217 311.0494 -49502.3819 -27313.5858 309.3887 34.2424 46.1861 310040.9617 26.4161 26.6266 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: 44220000 -33.7847 157.138 -53.6429 157.138 -189.109 55.5077 -53.6429 55.5077 89.7477 GPRESSURE: 44220000 -2.25512 211.055 -64.6369 188.148 -202.273 -28.457 120.741 -34.7451 20.7166 PRESSAVG: 44220000 -48.4864 -36.7068 11.9646 -36.7068 -19.1218 26.9905 11.9646 26.9905 5.78518 GPRESSAVG: 44220000 -48.1799 -36.4525 12.9252 -36.957 -18.1691 28.4069 15.6407 28.63 3.42002 TIMING: 44220000 CPU: 14878.9, 0.00848506/step Wall: 14878.9, 0.00848507/step, 13.6232 hours remaining, 3856.847656 MB of memory 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 1885.9240 10257.3986 6869.1962 83.8746 -67772.5581 -565.6667 0.0000 0.0000 22017.2053 -27224.6261 311.1843 -49241.8314 -27047.7501 309.5319 -44.3819 -61.2707 311493.8979 -20.6077 -20.9763 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44220000 PRESSURE: 44220500 6.5425 213.88 -67.4511 213.88 600.032 -241.315 -67.4511 -241.315 -212.012 GPRESSURE: 44220500 -127.376 159.115 -102.214 270.445 653.077 -303.193 -102.778 -190.325 -38.2761 PRESSAVG: 44220500 0.243648 28.4889 -30.4139 28.4889 40.2998 -23.4315 -30.4139 -23.4315 -24.6748 GPRESSAVG: 44220500 -0.722525 28.5392 -30.5864 28.7121 39.447 -23.2568 -29.8408 -24.2446 -22.4009 TIMING: 44220500 CPU: 14883.2, 0.00850694/step Wall: 14883.2, 0.00850694/step, 13.6572 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44220500 1881.7535 10367.7541 6875.7439 89.1164 -67686.2278 -675.4503 0.0000 0.0000 21989.0401 -27158.2700 310.7862 -49147.3101 -26992.3039 311.3136 131.5207 162.4750 311301.3399 5.2895 5.4412 LDB: ============= START OF LOAD BALANCING ============== 14886.8 LDB: ============== END OF LOAD BALANCING =============== 14886.8 LDB: =============== DONE WITH MIGRATION ================ 14886.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14887.2 LDB: Largest compute 130 load 0.042816 is 14.2% of average load 0.301671 LDB: Average compute 0.010291 is 3.4% of average load 0.301671 LDB: TIME 14887.2 LOAD: AVG 0.301671 MAX 0.324792 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 14887.2 LOAD: AVG 0.301671 MAX 0.324792 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 14887.2 LOAD: AVG 0.301671 MAX 0.318156 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 14887.2 LDB: =============== DONE WITH MIGRATION ================ 14887.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44221000 507.547 -307.786 48.5656 -307.786 -57.1222 -546.951 48.5656 -546.951 80.531 GPRESSURE: 44221000 412.929 -350.101 -37.7553 -210.002 -6.98332 -577.978 51.041 -243.578 228.833 PRESSAVG: 44221000 -44.365 16.7747 40.6962 16.7747 17.8433 -77.4364 40.6962 -77.4364 15.9433 GPRESSAVG: 44221000 -43.9268 17.0752 40.3493 16.2009 19.3832 -78.4784 40.8987 -78.5073 15.3151 TIMING: 44221000 CPU: 14887.4, 0.008539/step Wall: 14887.4, 0.008539/step, 13.7075 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44221000 1914.2566 10468.7875 6841.4943 87.0455 -68013.0953 -509.3116 0.0000 0.0000 21883.9042 -27326.9189 309.3003 -49210.8231 -27168.2644 310.3780 176.9854 211.5928 309409.6239 -3.5261 -3.0762 PRESSURE: 44221500 -118.83 50.5106 -107.347 50.5106 -593.501 -225.69 -107.347 -225.69 1272.62 GPRESSURE: 44221500 -259.538 65.7706 -151.726 124.547 -309.976 -176.667 -160.848 -332.84 1195.82 PRESSAVG: 44221500 25.4896 3.12572 -19.7964 3.12572 54.1248 23.753 -19.7964 23.753 6.69376 GPRESSAVG: 44221500 25.9117 2.06694 -19.3987 3.3481 54.3471 24.8101 -20.4531 23.0006 7.76272 TIMING: 44221500 CPU: 14891.7, 0.00857574/step Wall: 14891.7, 0.00857574/step, 13.7653 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44221500 1863.9505 10344.8419 6851.1933 83.7066 -67895.5304 -582.6169 0.0000 0.0000 21971.4252 -27363.0298 310.5373 -49334.4550 -27192.2292 311.0864 186.7614 208.7679 310501.9507 28.7694 29.3405 PRESSURE: 44222000 63.9124 -300.367 312.784 -300.367 -635.799 53.9262 312.784 53.9262 -335.709 GPRESSURE: 44222000 -27.5697 -125.375 409.374 -420.303 -445.588 -120.336 190.487 -56.3285 -402.217 PRESSAVG: 44222000 -62.0527 29.9835 15.253 29.9835 9.94205 8.38981 15.253 8.38981 9.02207 GPRESSAVG: 44222000 -63.3869 28.9026 18.4017 30.5994 8.5023 8.51829 15.1789 9.57415 9.45363 TIMING: 44222000 CPU: 14896, 0.0086365/step Wall: 14896, 0.0086365/step, 13.8616 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44222000 1891.8417 10375.3066 6880.1724 97.0951 -67630.7739 -778.7589 0.0000 0.0000 21930.9490 -27234.1680 309.9652 -49165.1170 -27059.2235 311.3580 -302.5318 -291.7915 310201.8753 -14.3629 -15.1437 LDB: ============= START OF LOAD BALANCING ============== 14900.6 LDB: ============== END OF LOAD BALANCING =============== 14900.6 LDB: =============== DONE WITH MIGRATION ================ 14900.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14900.9 LDB: Largest compute 2882 load 0.042981 is 14.3% of average load 0.300874 LDB: Average compute 0.010254 is 3.4% of average load 0.300874 LDB: TIME 14901 LOAD: AVG 0.300874 MAX 0.331627 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 14901 LOAD: AVG 0.300874 MAX 0.331627 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 14901 LOAD: AVG 0.300874 MAX 0.317071 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 14901 LDB: =============== DONE WITH MIGRATION ================ 14901 Info: useSync: 1 useProxySync: 0 PRESSURE: 44222500 -84.2968 58.7509 50.9153 58.7509 -430.017 -46.8211 50.9153 -46.8211 -581.921 GPRESSURE: 44222500 -216.928 88.9776 -37.3444 78.6138 -321.181 -34.6533 -167.184 167.692 -485.469 PRESSAVG: 44222500 -47.6764 -0.827617 -32.892 -0.827617 85.3026 23.3264 -32.892 23.3264 -26.4195 GPRESSAVG: 44222500 -47.6191 -2.23345 -31.2707 -1.75021 87.9398 21.0239 -33.7186 27.1803 -26.0399 TIMING: 44222500 CPU: 14900.4, 0.00861041/step Wall: 14900.4, 0.00861041/step, 13.8185 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44222500 1875.4875 10265.2464 6868.8579 77.1700 -67586.5758 -710.8867 0.0000 0.0000 21897.4964 -27313.2043 309.4924 -49210.7007 -27142.4173 309.9957 -365.4118 -341.1927 311131.7905 3.7356 4.7603 PRESSURE: 44223000 69.8313 -51.6084 -325.806 -51.6084 -558.088 46.1917 -325.806 46.1917 91.9786 GPRESSURE: 44223000 -16.6795 21.5 -368.563 -118.172 -391.609 -126.553 -362.997 147.8 66.9408 PRESSAVG: 44223000 -115.562 46.8242 24.1769 46.8242 90.502 -19.7792 24.1769 -19.7792 8.85055 GPRESSAVG: 44223000 -116.047 46.9275 25.9095 46.454 89.8543 -17.9618 23.1542 -19.1966 9.17936 TIMING: 44223000 CPU: 14904.6, 0.00851384/step Wall: 14904.6, 0.00851384/step, 13.6624 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44223000 1854.1625 10386.2786 6899.7018 85.7014 -67797.5296 -659.0906 0.0000 0.0000 22057.8947 -27172.8812 311.7594 -49230.7759 -27008.6093 310.2288 -132.0927 -113.7826 311049.7603 -5.4033 -5.6711 PRESSURE: 44223500 -260.537 177.982 2.6553 177.982 -150.83 92.7647 2.6553 92.7647 -708.059 GPRESSURE: 44223500 -91.151 135.02 -11.4447 93.3035 -174.884 91.3073 -97.5918 234.358 -819.427 PRESSAVG: 44223500 -58.7571 9.92647 -61.3989 9.92647 38.3769 46.3491 -61.3989 46.3491 5.74658 GPRESSAVG: 44223500 -56.9052 10.5252 -61.3293 10.3345 37.8008 44.9326 -61.3157 45.1249 6.607 TIMING: 44223500 CPU: 14908.9, 0.00852618/step Wall: 14908.9, 0.00852618/step, 13.681 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44223500 1894.7421 10445.4479 6895.6012 80.7666 -67869.8986 -733.9197 0.0000 0.0000 21879.2255 -27408.0351 309.2341 -49287.2605 -27228.3972 310.6390 -373.1420 -361.8205 311232.9831 -4.8779 -4.1658 LDB: ============= START OF LOAD BALANCING ============== 14914.3 LDB: ============== END OF LOAD BALANCING =============== 14914.3 LDB: =============== DONE WITH MIGRATION ================ 14914.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14914.6 LDB: Largest compute 130 load 0.042285 is 14.1% of average load 0.300177 LDB: Average compute 0.010233 is 3.4% of average load 0.300177 LDB: TIME 14914.6 LOAD: AVG 0.300177 MAX 0.330981 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 14914.6 LOAD: AVG 0.300177 MAX 0.330981 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 14914.6 LOAD: AVG 0.300177 MAX 0.316186 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 14914.6 LDB: =============== DONE WITH MIGRATION ================ 14914.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44224000 16.9926 -215.53 158.081 -215.53 112.508 69.9568 158.081 69.9568 139.345 GPRESSURE: 44224000 17.3228 -281.494 125.755 -262.828 281.53 56.0073 262.54 -170.322 41.2498 PRESSAVG: 44224000 -64.0971 5.98879 -75.6279 5.98879 8.17741 66.4558 -75.6279 66.4558 22.9353 GPRESSAVG: 44224000 -63.8043 5.5284 -75.2758 4.66486 8.0727 67.1436 -78.0588 66.6922 22.0386 TIMING: 44224000 CPU: 14913.2, 0.0085604/step Wall: 14913.2, 0.0085604/step, 13.7347 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44224000 1922.2453 10369.6118 6873.9769 75.1952 -67797.7070 -671.5426 0.0000 0.0000 21873.2965 -27354.9239 309.1503 -49228.2204 -27182.5979 310.0453 89.6152 113.3674 310490.5892 -10.9948 -11.2310 PRESSURE: 44224500 250.201 -52.6143 -238.824 -52.6143 -418.08 465.088 -238.824 465.088 -202.296 GPRESSURE: 44224500 207.821 70.1688 -22.1996 -41.8249 -281.473 431.365 -20.5517 293.846 -259.115 PRESSAVG: 44224500 7.03819 32.4056 17.3726 32.4056 -17.6759 4.97283 17.3726 4.97283 -12.1831 GPRESSAVG: 44224500 7.366 30.0126 17.506 33.833 -17.1655 3.51487 16.453 5.20029 -12.3323 TIMING: 44224500 CPU: 14917.4, 0.00845247/step Wall: 14917.4, 0.00845247/step, 13.5603 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44224500 1853.1311 10362.6071 6871.0548 91.2070 -67823.5885 -782.2261 0.0000 0.0000 21889.3943 -27538.4203 309.3779 -49427.8147 -27371.7293 308.9861 -123.3919 -110.9222 310615.4633 -7.6069 -7.3773 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: 44225000 87.6005 145.808 119.855 145.808 -558.598 -122.476 119.855 -122.476 -402.673 GPRESSURE: 44225000 133.164 59.8288 207.577 -77.9824 -665.791 -125.2 -60.1614 -16.2011 -385.648 PRESSAVG: 44225000 20.6223 2.92498 -5.67675 2.92498 -6.87182 1.36143 -5.67675 1.36143 -7.86809 GPRESSAVG: 44225000 20.6034 3.2082 -7.84699 2.08015 -7.08206 0.122184 -4.89766 4.41683 -8.27337 TIMING: 44225000 CPU: 14921.6, 0.0084371/step Wall: 14921.6, 0.0084371/step, 13.5345 hours remaining, 3856.847656 MB of memory 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 1922.6855 10283.7115 6844.3466 82.3791 -67747.6264 -784.6018 0.0000 0.0000 21972.3531 -27426.7523 310.5504 -49399.1054 -27250.1420 309.2899 -291.2236 -306.0921 311145.6891 1.9608 1.7493 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44225000 PRESSURE: 44225500 -202.876 -541.941 429.984 -541.941 -356.177 27.0866 429.984 27.0866 -203.311 GPRESSURE: 44225500 -192.792 -571.224 442.211 -417.438 -202.754 90.0767 131.791 -38.058 -264.311 PRESSAVG: 44225500 20.4237 0.828198 38.1631 0.828198 -0.32009 3.07755 38.1631 3.07755 -1.63533 GPRESSAVG: 44225500 19.2505 1.01027 37.9221 3.62511 -0.938999 3.95082 37.61 1.77582 0.210967 TIMING: 44225500 CPU: 14925.9, 0.00853623/step Wall: 14925.9, 0.00853623/step, 13.6924 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44225500 1881.6145 10368.7186 6885.8142 72.9136 -67879.9303 -609.8638 0.0000 0.0000 22001.0386 -27279.6946 310.9558 -49280.7332 -27102.3035 310.1993 -254.1216 -219.9522 310822.3860 6.1561 6.1742 LDB: ============= START OF LOAD BALANCING ============== 14927.8 LDB: ============== END OF LOAD BALANCING =============== 14927.8 LDB: =============== DONE WITH MIGRATION ================ 14927.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14928.2 LDB: Largest compute 2942 load 0.044179 is 14.7% of average load 0.300506 LDB: Average compute 0.010244 is 3.4% of average load 0.300506 LDB: TIME 14928.2 LOAD: AVG 0.300506 MAX 0.324984 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 14928.2 LOAD: AVG 0.300506 MAX 0.324984 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 14928.2 LOAD: AVG 0.300506 MAX 0.316912 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 14928.2 LDB: =============== DONE WITH MIGRATION ================ 14928.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44226000 -147.097 134.796 -210.478 134.796 -333.001 143.799 -210.478 143.799 148.627 GPRESSURE: 44226000 -157.237 47.4687 -338.73 214.263 -225.786 94.7664 -331.665 74.2871 81.6181 PRESSAVG: 44226000 -18.7078 59.6946 33.9442 59.6946 8.61123 82.0453 33.9442 82.0453 17.1786 GPRESSAVG: 44226000 -18.7602 58.9582 30.7891 59.7151 9.92361 79.8472 32.2789 82.3299 15.5935 TIMING: 44226000 CPU: 14930.1, 0.00850777/step Wall: 14930.1, 0.00850777/step, 13.6455 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44226000 1869.3208 10388.7704 6867.8465 85.4329 -67475.0854 -873.1029 0.0000 0.0000 21700.5047 -27436.3129 306.7082 -49136.8176 -27265.7793 311.0610 -110.4904 -100.4681 309852.6929 2.3607 2.2523 PRESSURE: 44226500 167.508 213.091 235.737 213.091 924.067 801.37 235.737 801.37 452.458 GPRESSURE: 44226500 258.433 157.375 399.572 -6.13478 818.867 752.091 168.864 635.078 537.404 PRESSAVG: 44226500 -50.1759 -39.2074 -20.3704 -39.2074 47.3808 15.8363 -20.3704 15.8363 13.003 GPRESSAVG: 44226500 -49.8961 -39.1032 -20.2894 -39.2332 44.0456 16.6589 -19.8083 13.6452 10.5086 TIMING: 44226500 CPU: 14934.4, 0.00849118/step Wall: 14934.4, 0.00849118/step, 13.6177 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44226500 1844.1982 10382.0032 6865.2122 79.9954 -67914.7726 -507.9271 0.0000 0.0000 21928.0008 -27323.2899 309.9235 -49251.2907 -27139.9845 310.2160 514.6776 538.2346 309828.2452 3.4026 1.5527 PRESSURE: 44227000 -601.91 -55.3417 -141.45 -55.3417 -287.208 49.5564 -141.45 49.5564 -108.003 GPRESSURE: 44227000 -602.619 -125.048 -110.779 83.9698 -296.814 -58.4929 -34.4779 100.331 56.5203 PRESSAVG: 44227000 -67.0224 47.802 24.124 47.802 31.9593 74.2843 24.124 74.2843 13.0688 GPRESSAVG: 44227000 -67.1122 49.4842 23.5977 47.6984 31.1722 73.8802 24.3187 75.7658 12.8895 TIMING: 44227000 CPU: 14938.6, 0.00846576/step Wall: 14938.6, 0.00846576/step, 13.5758 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44227000 1934.9441 10381.1233 6817.5290 93.4738 -67432.1166 -863.7671 0.0000 0.0000 21888.2410 -27180.5724 309.3616 -49068.8135 -27013.1268 310.4232 -332.3737 -280.9706 312161.4863 -7.3314 -7.6835 LDB: ============= START OF LOAD BALANCING ============== 14941.4 LDB: ============== END OF LOAD BALANCING =============== 14941.4 LDB: =============== DONE WITH MIGRATION ================ 14941.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14941.7 LDB: Largest compute 130 load 0.042176 is 14.0% of average load 0.300351 LDB: Average compute 0.010209 is 3.4% of average load 0.300351 LDB: TIME 14941.8 LOAD: AVG 0.300351 MAX 0.328022 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 14941.8 LOAD: AVG 0.300351 MAX 0.328022 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 14941.8 LOAD: AVG 0.300351 MAX 0.316782 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 14941.8 LDB: =============== DONE WITH MIGRATION ================ 14941.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44227500 613.629 -197.108 150.936 -197.108 -422.562 187.103 150.936 187.103 243.106 GPRESSURE: 44227500 410.125 -240.302 134.121 -151.305 -263.998 37.9797 31.5734 138.191 306.109 PRESSAVG: 44227500 51.9288 73.7165 -45.2126 73.7165 -9.95834 50.2713 -45.2126 50.2713 -11.0499 GPRESSAVG: 44227500 52.674 74.1485 -44.4838 75.3316 -9.687 49.9588 -43.9228 50.0782 -11.8307 TIMING: 44227500 CPU: 14942.8, 0.00845481/step Wall: 14942.8, 0.00845481/step, 13.5571 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44227500 1819.3108 10316.8469 6861.6755 90.8243 -67863.8003 -489.9086 0.0000 0.0000 21921.4976 -27343.5538 309.8316 -49265.0514 -27184.0285 310.2776 144.7244 150.7454 310512.7482 10.3069 10.3854 PRESSURE: 44228000 -147.622 118.946 85.3426 118.946 133.698 264.547 85.3426 264.547 -101.521 GPRESSURE: 44228000 -17.5697 132.44 109.246 398.368 77.303 230.407 75.9732 257.187 -117.13 PRESSAVG: 44228000 -7.67603 112.114 19.468 112.114 31.5106 37.9084 19.468 37.9084 -2.59266 GPRESSAVG: 44228000 -7.69217 113.068 19.7045 112.654 31.8061 36.9908 19.0578 37.5316 -2.99678 TIMING: 44228000 CPU: 14947.1, 0.00846535/step Wall: 14947.1, 0.00846535/step, 13.5728 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44228000 1876.4910 10378.6802 6850.8388 77.5823 -67859.5842 -586.9786 0.0000 0.0000 22007.6772 -27255.2933 311.0496 -49262.9705 -27082.6907 309.8243 -38.4815 -19.1322 311289.9965 7.0806 7.0390 PRESSURE: 44228500 -157.513 308.04 -423.939 308.04 -163.369 459.165 -423.939 459.165 -270.073 GPRESSURE: 44228500 -214.582 368.792 -311.456 366.154 -152.842 595.11 -296.625 261.853 -217.283 PRESSAVG: 44228500 -46.1659 8.10036 -22.2847 8.10036 4.41203 -14.6189 -22.2847 -14.6189 10.9667 GPRESSAVG: 44228500 -47.1532 6.56028 -21.8486 8.31837 2.88327 -15.2407 -21.7939 -15.4013 11.9297 TIMING: 44228500 CPU: 14951.3, 0.00842444/step Wall: 14951.3, 0.00842444/step, 13.506 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44228500 1917.0293 10305.4402 6832.6774 77.9421 -67889.6653 -754.6345 0.0000 0.0000 22023.8753 -27487.3355 311.2786 -49511.2108 -27318.0678 310.4668 -196.9850 -194.9025 310054.7158 -10.2624 -10.7801 LDB: ============= START OF LOAD BALANCING ============== 14954.9 LDB: ============== END OF LOAD BALANCING =============== 14954.9 LDB: =============== DONE WITH MIGRATION ================ 14954.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14955.3 LDB: Largest compute 1378 load 0.041625 is 13.8% of average load 0.301430 LDB: Average compute 0.010251 is 3.4% of average load 0.301430 LDB: TIME 14955.3 LOAD: AVG 0.30143 MAX 0.330862 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 14955.3 LOAD: AVG 0.30143 MAX 0.330862 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 14955.3 LOAD: AVG 0.30143 MAX 0.31797 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 14955.3 LDB: =============== DONE WITH MIGRATION ================ 14955.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44229000 -278.688 -208.275 -190.037 -208.275 -29.5991 -34.6858 -190.037 -34.6858 675.848 GPRESSURE: 44229000 -210.261 -144.954 -197.045 -99.2903 1.19817 68.2802 -268.094 -21.1367 602.404 PRESSAVG: 44229000 -35.1573 7.62464 -6.62115 7.62464 72.0243 10.9511 -6.62115 10.9511 -18.077 GPRESSAVG: 44229000 -36.4611 6.08491 -6.68306 5.49185 71.9165 10.3921 -5.332 9.93707 -19.6151 TIMING: 44229000 CPU: 14955.5, 0.00847029/step Wall: 14955.5, 0.00847029/step, 13.5783 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44229000 1853.3165 10228.0307 6850.8228 92.5255 -67851.0423 -547.2891 0.0000 0.0000 22038.6355 -27335.0005 311.4872 -49373.6360 -27160.0675 310.3583 122.5200 131.1136 310829.9835 6.2633 5.2801 PRESSURE: 44229500 -430.654 118.528 -32.3498 118.528 -1078.39 -38.4129 -32.3498 -38.4129 -272.795 GPRESSURE: 44229500 -376.086 -42.4762 260.056 -38.2201 -1013.45 2.68052 42.2421 -115.26 -354.906 PRESSAVG: 44229500 -28.3998 -11.9258 -3.95278 -11.9258 -13.7229 -21.221 -3.95278 -21.221 4.92349 GPRESSAVG: 44229500 -27.5717 -11.2173 -3.36145 -12.7778 -13.5321 -22.3089 -2.28268 -17.9811 4.86051 TIMING: 44229500 CPU: 14959.7, 0.00841983/step Wall: 14959.7, 0.00841983/step, 13.4963 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44229500 1879.6294 10357.7714 6840.8925 75.7942 -67806.4805 -808.3782 0.0000 0.0000 22057.4763 -27403.2948 311.7535 -49460.7711 -27230.3184 310.4303 -593.9479 -581.4799 311127.7934 -12.3998 -12.0811 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 616.338 -263.12 537.633 -263.12 -48.9258 94.4228 537.633 94.4228 758.65 GPRESSURE: 44230000 756.304 -291.244 411.838 3.23381 -70.6968 70.7865 648.5 46.8227 660.022 PRESSAVG: 44230000 42.9373 -19.7974 -51.3942 -19.7974 -30.2047 49.2204 -51.3942 49.2204 43.2233 GPRESSAVG: 44230000 42.7088 -19.9623 -52.2495 -18.9371 -31.8109 51.3048 -52.1846 47.4463 40.9424 TIMING: 44230000 CPU: 14964, 0.00848218/step Wall: 14964, 0.00848218/step, 13.5951 hours remaining, 3856.847656 MB of memory 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 1887.9347 10594.9897 6857.3611 72.8808 -67926.8790 -646.2499 0.0000 0.0000 21883.8018 -27276.1607 309.2988 -49159.9625 -27106.8631 310.3149 442.0204 448.5429 310405.7058 18.6520 17.2801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44230000 LDB: ============= START OF LOAD BALANCING ============== 14968.5 LDB: ============== END OF LOAD BALANCING =============== 14968.5 LDB: =============== DONE WITH MIGRATION ================ 14968.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14968.8 LDB: Largest compute 3258 load 0.043743 is 14.5% of average load 0.301364 LDB: Average compute 0.010235 is 3.4% of average load 0.301364 LDB: TIME 14968.8 LOAD: AVG 0.301364 MAX 0.327264 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 14968.8 LOAD: AVG 0.301364 MAX 0.327264 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 14968.8 LOAD: AVG 0.301364 MAX 0.317904 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 14968.8 LDB: =============== DONE WITH MIGRATION ================ 14968.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44230500 -60.6099 179.018 -58.8145 179.018 438.372 213.996 -58.8145 213.996 84.552 GPRESSURE: 44230500 6.33295 68.1655 -23.924 193.452 396.547 137.263 -37.3509 143.215 116.604 PRESSAVG: 44230500 42.145 -9.38771 23.533 -9.38771 32.7396 102.798 23.533 102.798 41.9882 GPRESSAVG: 44230500 42.6952 -10.2974 24.9694 -9.95247 33.1851 102.571 23.739 101.364 39.7837 TIMING: 44230500 CPU: 14968.2, 0.00852616/step Wall: 14968.2, 0.00852616/step, 13.6644 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44230500 1832.8359 10390.5936 6900.4427 89.1888 -67821.4516 -726.9617 0.0000 0.0000 22078.8504 -27256.5018 312.0556 -49335.3523 -27093.4234 310.8400 154.1048 173.1613 309927.3255 38.9576 38.5547 PRESSURE: 44231000 -632.399 -286.011 -357.209 -286.011 96.0433 378.253 -357.209 378.253 -120.08 GPRESSURE: 44231000 -564.688 -332.254 -272.458 -537.204 87.9487 303.563 -418.482 373.966 -124.73 PRESSAVG: 44231000 47.82 -75.4996 -11.1931 -75.4996 -33.2728 44.4399 -11.1931 44.4399 -0.0480066 GPRESSAVG: 44231000 46.4465 -75.2447 -12.5704 -75.1418 -32.2971 43.2192 -9.71573 46.9367 0.393394 TIMING: 44231000 CPU: 14972.4, 0.00845107/step Wall: 14972.4, 0.00845106/step, 13.5428 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44231000 1851.7023 10279.8285 6858.9349 89.9751 -67549.5972 -832.7764 0.0000 0.0000 21914.0960 -27387.8369 309.7270 -49301.9329 -27211.7330 310.4884 -218.8122 -200.4897 311938.9381 4.8330 4.8476 PRESSURE: 44231500 158.689 -102.755 235.631 -102.755 228.266 259.349 235.631 259.349 -101.01 GPRESSURE: 44231500 247.837 16.3493 260.609 -6.28899 8.90843 268.735 -45.8439 127.586 32.2524 PRESSAVG: 44231500 10.5238 -10.984 -13.2293 -10.984 13.5197 59.2919 -13.2293 59.2919 -16.544 GPRESSAVG: 44231500 11.7825 -8.19427 -12.4414 -9.93818 12.854 59.5751 -15.4829 56.9483 -16.4978 TIMING: 44231500 CPU: 14976.7, 0.00844758/step Wall: 14976.7, 0.00844758/step, 13.5361 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44231500 1854.3385 10372.3336 6871.8040 85.3125 -67712.7067 -756.6827 0.0000 0.0000 21966.1847 -27319.4162 310.4632 -49285.6009 -27148.3178 309.8583 95.3149 96.3327 310721.3049 2.4998 2.7129 LDB: ============= START OF LOAD BALANCING ============== 14982 LDB: ============== END OF LOAD BALANCING =============== 14982 LDB: =============== DONE WITH MIGRATION ================ 14982 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14982.4 LDB: Largest compute 145 load 0.042887 is 14.3% of average load 0.300709 LDB: Average compute 0.010227 is 3.4% of average load 0.300709 LDB: TIME 14982.4 LOAD: AVG 0.300709 MAX 0.328544 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 14982.4 LOAD: AVG 0.300709 MAX 0.328544 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 14982.4 LOAD: AVG 0.300709 MAX 0.317126 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 14982.4 LDB: =============== DONE WITH MIGRATION ================ 14982.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44232000 -354.61 152.376 -304.551 152.376 -168.677 65.2888 -304.551 65.2888 -285.525 GPRESSURE: 44232000 -268.89 114.835 -271.179 -21.8172 -163.093 72.4105 -342.644 -57.1123 -309.377 PRESSAVG: 44232000 30.8557 -26.6991 34.1284 -26.6991 -12.8335 16.9595 34.1284 16.9595 14.2197 GPRESSAVG: 44232000 30.6947 -28.9949 34.4033 -27.8387 -15.1323 15.3062 31.759 15.2843 14.7705 TIMING: 44232000 CPU: 14980.9, 0.00849767/step Wall: 14980.9, 0.00849767/step, 13.6152 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44232000 1931.9528 10261.4712 6883.0510 88.6203 -67644.4462 -688.1596 0.0000 0.0000 21786.8357 -27380.6748 307.9283 -49167.5105 -27203.6940 309.5188 -269.6040 -247.1199 310931.0299 10.7473 10.1110 PRESSURE: 44232500 -327.541 -208.613 261.423 -208.613 -346.476 161.484 261.423 161.484 -704.61 GPRESSURE: 44232500 -449.256 33.3379 218.623 -213.284 -276.629 115.201 41.3038 -1.65997 -552.453 PRESSAVG: 44232500 -42.6334 -49.6068 14.2967 -49.6068 36.0134 -2.1611 14.2967 -2.1611 -13.7162 GPRESSAVG: 44232500 -42.3328 -47.4214 12.5319 -50.7991 34.6438 -0.560035 15.8167 -2.10981 -11.6382 TIMING: 44232500 CPU: 14985.2, 0.00847072/step Wall: 14985.2, 0.00847072/step, 13.5708 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44232500 1922.1757 10382.4078 6892.8601 93.2043 -67696.7880 -731.2131 0.0000 0.0000 22008.4990 -27128.8543 311.0613 -49137.3533 -26961.6045 309.9515 -459.5426 -426.1127 310865.6540 -6.7787 -6.4424 PRESSURE: 44233000 -289.101 216.336 160.31 216.336 -493.634 65.0804 160.31 65.0804 -570.901 GPRESSURE: 44233000 -286.209 267.277 134.417 143.946 -459.022 114.739 72.4451 -159.909 -599.058 PRESSAVG: 44233000 -0.0580472 -1.19205 -44.8875 -1.19205 -32.0566 38.4416 -44.8875 38.4416 -8.47381 GPRESSAVG: 44233000 -2.5673 -3.5316 -45.9384 -2.41043 -34.5056 37.0222 -44.4422 36.3151 -8.98277 TIMING: 44233000 CPU: 14989.4, 0.00847761/step Wall: 14989.4, 0.00847761/step, 13.5807 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44233000 1865.5453 10485.5775 6843.4606 78.7099 -67619.0861 -763.8399 0.0000 0.0000 22050.3426 -27059.2902 311.6527 -49109.6328 -26890.5291 311.1239 -451.2121 -448.0964 310275.4606 -13.5295 -15.3519 PRESSURE: 44233500 -148.389 -170.758 20.0403 -170.758 -478.639 -110.5 20.0403 -110.5 16.0731 GPRESSURE: 44233500 -124.038 -275.072 105.314 -106.822 -535.968 -180.124 -46.211 54.7303 87.6658 PRESSAVG: 44233500 -14.3793 -28.0793 -0.652147 -28.0793 -44.9933 55.7918 -0.652147 55.7918 2.51625 GPRESSAVG: 44233500 -12.8652 -27.6066 0.955661 -27.3126 -43.5558 55.355 1.13032 54.9871 2.79408 TIMING: 44233500 CPU: 14993.6, 0.0084839/step Wall: 14993.6, 0.0084839/step, 13.5896 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44233500 1944.0813 10251.9320 6895.8804 97.2380 -67461.5798 -944.1546 0.0000 0.0000 21862.4429 -27354.1598 308.9969 -49216.6027 -27182.8519 310.3330 -203.6515 -190.7802 310241.4607 -18.9521 -17.8757 LDB: ============= START OF LOAD BALANCING ============== 14995.6 LDB: ============== END OF LOAD BALANCING =============== 14995.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14995.6 LDB: ============= START OF LOAD BALANCING ============== 14996 LDB: Largest compute 130 load 0.047131 is 15.6% of average load 0.302013 LDB: Average compute 0.010277 is 3.4% of average load 0.302013 LDB: TIME 14996 LOAD: AVG 0.302013 MAX 0.330707 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 14996 LOAD: AVG 0.302013 MAX 0.330707 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 14996 LOAD: AVG 0.302013 MAX 0.318579 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 14996 LDB: =============== DONE WITH MIGRATION ================ 14996 Info: useSync: 1 useProxySync: 0 PRESSURE: 44234000 -25.5381 -431.646 39.1724 -431.646 -102.421 -119.485 39.1724 -119.485 -91.1795 GPRESSURE: 44234000 -11.3401 -477.399 134.147 -407.264 5.71869 -36.1034 -169.619 -264.928 -225.161 PRESSAVG: 44234000 8.56742 -15.8132 -54.29 -15.8132 -30.1388 -62.918 -54.29 -62.918 -15.577 GPRESSAVG: 44234000 8.0882 -16.8977 -56.6415 -18.2896 -30.4461 -63.496 -54.0817 -62.0999 -14.9468 TIMING: 44234000 CPU: 14997.9, 0.00855342/step Wall: 14997.9, 0.00855342/step, 13.6997 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44234000 1892.1995 10354.6426 6872.3324 87.8020 -67465.0034 -886.8949 0.0000 0.0000 22160.0563 -26984.8655 313.2033 -49144.9218 -26802.3406 311.6559 -73.0461 -76.9274 310783.0874 -12.3828 -12.4349 PRESSURE: 44234500 98.1825 -128.432 -14.2409 -128.432 -193.986 -234.713 -14.2409 -234.713 -703.959 GPRESSURE: 44234500 -92.5144 -172.364 -166.065 111.716 -236.388 -296.653 -206.094 -218.878 -430.319 PRESSAVG: 44234500 -30.0903 -7.14971 -1.70757 -7.14971 6.55674 16.2986 -1.70757 16.2986 -5.78096 GPRESSAVG: 44234500 -30.2715 -6.44453 -1.6736 -6.83222 6.21838 19.4513 0.270508 16.9419 -6.06326 TIMING: 44234500 CPU: 15002.2, 0.00849697/step Wall: 15002.2, 0.00849697/step, 13.6081 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44234500 1837.5353 10389.8437 6919.1837 77.9088 -67431.9688 -966.8200 0.0000 0.0000 22124.1237 -27050.1935 312.6955 -49174.3172 -26872.0334 312.3652 -266.5875 -253.0738 310196.9687 -9.7715 -10.0388 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 -184.165 -81.0747 -233.358 -81.0747 259.33 125.609 -233.358 125.609 -65.5377 GPRESSURE: 44235000 -174.78 -75.153 -225.113 50.6616 256.276 14.9832 -130.837 78.5069 -31.4593 PRESSAVG: 44235000 -55.1074 13.1222 -5.31523 13.1222 84.7131 54.8205 -5.31523 54.8205 20.2367 GPRESSAVG: 44235000 -56.4855 12.9238 -4.40382 11.3084 85.6703 53.5535 -5.35414 54.3753 19.6038 TIMING: 44235000 CPU: 15006.4, 0.00851753/step Wall: 15006.4, 0.00851753/step, 13.6399 hours remaining, 3856.847656 MB of memory 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 1863.3297 10445.3719 6842.3034 81.3679 -67700.7921 -630.6506 0.0000 0.0000 21984.2196 -27114.8501 310.7181 -49099.0697 -26940.8517 312.1107 3.2091 16.6792 310880.6672 16.6141 16.2629 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44235000 LDB: ============= START OF LOAD BALANCING ============== 15009.2 LDB: ============== END OF LOAD BALANCING =============== 15009.2 LDB: =============== DONE WITH MIGRATION ================ 15009.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15009.6 LDB: Largest compute 130 load 0.043074 is 14.3% of average load 0.301019 LDB: Average compute 0.010223 is 3.4% of average load 0.301019 LDB: TIME 15009.6 LOAD: AVG 0.301019 MAX 0.330884 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15009.6 LOAD: AVG 0.301019 MAX 0.330884 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15009.6 LOAD: AVG 0.301019 MAX 0.317508 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15009.6 LDB: =============== DONE WITH MIGRATION ================ 15009.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44235500 -251.94 -119.592 -55.997 -119.592 -38.7679 514.897 -55.997 514.897 -328.206 GPRESSURE: 44235500 -366.976 -146.869 -8.27769 38.5162 72.5847 321.09 -7.20177 530.151 -319.864 PRESSAVG: 44235500 -39.9658 28.4772 -9.57084 28.4772 97.0324 -32.5987 -9.57084 -32.5987 -16.3884 GPRESSAVG: 44235500 -41.2753 26.6285 -10.4367 28.8808 97.8212 -33.3368 -9.73645 -30.6029 -15.5762 TIMING: 44235500 CPU: 15010.7, 0.0085188/step Wall: 15010.7, 0.0085188/step, 13.6407 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44235500 1858.5612 10486.8261 6915.3603 83.1078 -67644.1398 -756.8009 0.0000 0.0000 22168.0573 -26889.0280 313.3164 -49057.0853 -26715.5186 311.9567 -206.3047 -204.7517 309883.5761 13.5594 13.6566 PRESSURE: 44236000 674.292 133.836 -342.979 133.836 403.483 93.4585 -342.979 93.4585 -196.579 GPRESSURE: 44236000 526.63 334.824 -304.927 25.0202 453.571 -40.6684 -126.885 193.572 -107.896 PRESSAVG: 44236000 -35.4886 -23.3206 -38.1274 -23.3206 58.0662 29.4522 -38.1274 29.4522 24.7699 GPRESSAVG: 44236000 -35.9631 -23.5721 -37.8815 -24.0311 58.4541 31.8274 -37.3959 28.5431 26.246 TIMING: 44236000 CPU: 15014.9, 0.00850974/step Wall: 15014.9, 0.00850974/step, 13.625 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44236000 1828.6503 10423.1508 6881.7754 78.9287 -67845.7335 -584.2315 0.0000 0.0000 22025.1304 -27192.3294 311.2963 -49217.4598 -27024.6151 311.5753 293.7321 290.7685 309741.5504 15.7825 16.2456 PRESSURE: 44236500 -465.583 -189.766 -45.3329 -189.766 -333.731 -384.428 -45.3329 -384.428 -193.95 GPRESSURE: 44236500 -266.712 -239.554 -75.6798 -26.2005 -394.95 -517.401 -82.5218 -359.442 -254.446 PRESSAVG: 44236500 -56.4916 79.4583 17.6107 79.4583 38.2405 53.6928 17.6107 53.6928 -19.722 GPRESSAVG: 44236500 -56.139 79.6126 14.9392 78.4124 38.695 51.93 16.1679 52.9696 -20.1716 TIMING: 44236500 CPU: 15019.2, 0.0085022/step Wall: 15019.2, 0.0085022/step, 13.6118 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44236500 1894.9731 10301.5084 6912.8877 89.1184 -67714.2907 -819.3634 0.0000 0.0000 21936.3583 -27398.8081 310.0416 -49335.1664 -27238.1133 310.2807 -331.0881 -305.3691 310427.7849 -12.6577 -12.5385 LDB: ============= START OF LOAD BALANCING ============== 15022.8 LDB: ============== END OF LOAD BALANCING =============== 15022.8 LDB: =============== DONE WITH MIGRATION ================ 15022.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15023.2 LDB: Largest compute 3258 load 0.043018 is 14.3% of average load 0.300943 LDB: Average compute 0.010273 is 3.4% of average load 0.300943 LDB: TIME 15023.2 LOAD: AVG 0.300943 MAX 0.327264 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15023.2 LOAD: AVG 0.300943 MAX 0.327264 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15023.2 LOAD: AVG 0.300943 MAX 0.317428 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15023.2 LDB: =============== DONE WITH MIGRATION ================ 15023.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44237000 -640.886 636.485 65.4145 636.485 540.336 -243.348 65.4145 -243.348 349.612 GPRESSURE: 44237000 -466.533 491.097 -16.5045 459.023 483.146 -178.688 4.28965 23.7395 226.305 PRESSAVG: 44237000 -38.2618 30.8852 6.28144 30.8852 35.669 35.5318 6.28144 35.5318 -0.342115 GPRESSAVG: 44237000 -40.959 32.1478 9.53769 30.619 35.8152 36.4799 6.65115 34.161 0.488331 TIMING: 44237000 CPU: 15023.4, 0.00851878/step Wall: 15023.4, 0.00851878/step, 13.6371 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44237000 1829.2763 10390.3155 6903.2401 83.1132 -67896.4531 -756.2638 0.0000 0.0000 22133.0965 -27313.6753 312.8223 -49446.7718 -27145.4452 310.2814 83.0205 80.9726 310189.0851 -0.9783 -1.5518 PRESSURE: 44237500 16.0113 69.5755 -29.1613 69.5755 -606.183 240.135 -29.1613 240.135 -406.014 GPRESSURE: 44237500 -32.0257 326.442 -188.413 46.9799 -667.073 246.278 -58.7233 283.013 -282.842 PRESSAVG: 44237500 67.2878 -2.68897 -14.2428 -2.68897 -52.1522 32.0391 -14.2428 32.0391 20.523 GPRESSAVG: 44237500 67.174 -2.64947 -15.9265 -1.03239 -52.932 32.6532 -14.2562 32.8214 19.6425 TIMING: 44237500 CPU: 15027.7, 0.00857365/step Wall: 15027.7, 0.00857365/step, 13.7238 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44237500 1923.1343 10374.0211 6841.8284 91.4952 -67634.5626 -789.4515 0.0000 0.0000 21859.5575 -27333.9775 308.9562 -49193.5350 -27159.6087 310.6228 -332.0617 -327.3136 309863.9626 11.8862 11.2948 PRESSURE: 44238000 57.0947 66.2393 45.8702 66.2393 -503.636 100.242 45.8702 100.242 33.2714 GPRESSURE: 44238000 -16.3002 73.592 39.4594 101.214 -446.843 172.437 214.386 170.159 49.7713 PRESSAVG: 44238000 -33.3562 37.6443 17.3296 37.6443 -15.1668 21.1845 17.3296 21.1845 27.6651 GPRESSAVG: 44238000 -32.8794 37.1381 17.3517 39.2669 -14.0835 21.0306 14.7214 18.4136 28.5957 TIMING: 44238000 CPU: 15032, 0.00851464/step Wall: 15032, 0.00851464/step, 13.6282 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44238000 1852.1112 10332.3596 6874.6227 88.0655 -67842.6388 -733.1555 0.0000 0.0000 22016.6079 -27412.0275 311.1759 -49428.6354 -27247.4844 310.3262 -137.7566 -137.7905 308879.0246 -6.9526 -6.1224 LDB: ============= START OF LOAD BALANCING ============== 15036.5 LDB: ============== END OF LOAD BALANCING =============== 15036.5 LDB: =============== DONE WITH MIGRATION ================ 15036.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15036.8 LDB: Largest compute 145 load 0.042549 is 14.2% of average load 0.300181 LDB: Average compute 0.010268 is 3.4% of average load 0.300181 LDB: TIME 15036.8 LOAD: AVG 0.300181 MAX 0.32011 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15036.8 LOAD: AVG 0.300181 MAX 0.32011 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15036.8 LOAD: AVG 0.300181 MAX 0.315942 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15036.9 LDB: =============== DONE WITH MIGRATION ================ 15036.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44238500 270.988 144.157 -119.475 144.157 47.4279 -335.558 -119.475 -335.558 19.3593 GPRESSURE: 44238500 447.542 209.338 -67.6754 108.749 -104.14 -152.253 -81.9421 -262.418 -22.1579 PRESSAVG: 44238500 -23.9603 13.2982 -12.4075 13.2982 34.6479 4.92532 -12.4075 4.92532 19.9538 GPRESSAVG: 44238500 -24.0409 15.6609 -15.2185 12.3144 33.6389 3.69545 -12.0811 3.89327 20.9329 TIMING: 44238500 CPU: 15036.2, 0.00849765/step Wall: 15036.2, 0.00849765/step, 13.5998 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44238500 1829.4414 10404.7650 6906.3443 70.5901 -67850.6020 -761.9494 0.0000 0.0000 21894.9992 -27506.4114 309.4571 -49401.4107 -27341.7876 309.7374 112.5918 107.0815 310853.1894 10.2138 10.1770 PRESSURE: 44239000 124.016 -45.4984 -99.3378 -45.4984 679.973 -280.616 -99.3378 -280.616 477.991 GPRESSURE: 44239000 161.528 -128.357 53.9505 47.6719 654.251 -208.489 17.9441 -124.519 548.681 PRESSAVG: 44239000 -48.3522 11.8538 43.0381 11.8538 1.08634 -17.4878 43.0381 -17.4878 -12.4243 GPRESSAVG: 44239000 -48.4172 11.3171 42.4803 12.5808 1.39253 -17.8161 42.5174 -17.706 -12.8248 TIMING: 44239000 CPU: 15040.5, 0.00844827/step Wall: 15040.5, 0.00844827/step, 13.5196 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44239000 1850.3583 10266.3256 6894.4155 75.8227 -68011.6405 -445.9909 0.0000 0.0000 21968.2385 -27402.4709 310.4922 -49370.7093 -27242.3316 310.2912 427.3269 454.8202 310042.6973 -19.8967 -19.9498 PRESSURE: 44239500 -633.805 -321.801 -29.9428 -321.801 -800.493 354.519 -29.9428 354.519 244.841 GPRESSURE: 44239500 -603.474 -56.2092 -52.1364 -236.663 -597.798 249.159 -20.6558 214.318 87.584 PRESSAVG: 44239500 -34.5186 -43.803 -10.7796 -43.803 21.689 26.6743 -10.7796 26.6743 -16.7372 GPRESSAVG: 44239500 -35.7071 -45.3553 -12.4196 -41.9626 22.3339 27.888 -10.6857 25.246 -15.9538 TIMING: 44239500 CPU: 15044.7, 0.00850277/step Wall: 15044.7, 0.00850277/step, 13.6056 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44239500 1875.8833 10286.8408 6835.7359 69.9375 -67746.5828 -703.2429 0.0000 0.0000 21942.3574 -27439.0708 310.1264 -49381.4282 -27277.7999 310.5367 -396.4857 -371.2291 310090.9464 -9.8556 -9.7757 LDB: ============= START OF LOAD BALANCING ============== 15050.1 LDB: ============== END OF LOAD BALANCING =============== 15050.1 LDB: =============== DONE WITH MIGRATION ================ 15050.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15050.4 LDB: Largest compute 2970 load 0.044577 is 14.8% of average load 0.300587 LDB: Average compute 0.010238 is 3.4% of average load 0.300587 LDB: TIME 15050.4 LOAD: AVG 0.300587 MAX 0.323127 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15050.4 LOAD: AVG 0.300587 MAX 0.323127 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15050.4 LOAD: AVG 0.300587 MAX 0.317044 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15050.4 LDB: =============== DONE WITH MIGRATION ================ 15050.4 Info: useSync: 1 useProxySync: 0 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: 44240000 184.363 67.703 -0.455569 67.703 -544.246 400.039 -0.455569 400.039 195.619 GPRESSURE: 44240000 152.043 -39.8884 -42.0039 -49.3303 -323.237 232.373 -228.248 175.808 71.1729 PRESSAVG: 44240000 -27.3179 34.2136 -10.2397 34.2136 24.4795 -5.67246 -10.2397 -5.67246 7.21629 GPRESSAVG: 44240000 -27.3514 34.329 -8.24207 33.8443 25.612 -7.96378 -10.2652 -6.47784 6.65125 TIMING: 44240000 CPU: 15049, 0.00856335/step Wall: 15049, 0.00856335/step, 13.7014 hours remaining, 3856.847656 MB of memory 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 1823.8083 10465.1856 6852.6128 82.5300 -67768.5609 -631.7029 0.0000 0.0000 21950.6636 -27225.4634 310.2438 -49176.1270 -27063.3492 310.0043 -54.7549 -33.3405 310410.8553 1.4593 1.6373 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44240000 PRESSURE: 44240500 15.6503 -476.222 -347.743 -476.222 105.095 220.746 -347.743 220.746 417.983 GPRESSURE: 44240500 109.39 -579.82 -246.139 -416.391 180.53 126.788 -253.68 161.312 354.397 PRESSAVG: 44240500 -42.1569 32.4628 -22.2187 32.4628 68.7493 -1.78669 -22.2187 -1.78669 16.0374 GPRESSAVG: 44240500 -42.6463 31.5973 -24.4224 34.5421 69.4104 -3.13085 -22.231 -0.911146 16.1251 TIMING: 44240500 CPU: 15053.2, 0.00850061/step Wall: 15053.2, 0.00850061/step, 13.5998 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44240500 1862.5631 10425.8770 6882.5095 75.8629 -67928.9161 -634.2118 0.0000 0.0000 21969.9983 -27346.3170 310.5171 -49316.3153 -27188.6437 310.3475 179.5760 214.7724 308856.8148 14.2099 14.2964 PRESSURE: 44241000 -186.987 -79.1036 433.234 -79.1036 -135.899 167.195 433.234 167.195 142.984 GPRESSURE: 44241000 -92.1305 -61.2436 508.396 -4.47097 -125.274 43.3565 140.881 107.131 93.9315 PRESSAVG: 44241000 19.6987 16.6308 -24.7869 16.6308 11.1034 -1.60739 -24.7869 -1.60739 -21.9236 GPRESSAVG: 44241000 19.5459 16.1091 -24.448 16.4246 11.8866 -0.462304 -23.3758 0.520391 -22.0235 TIMING: 44241000 CPU: 15057.5, 0.00848552/step Wall: 15057.5, 0.00848552/step, 13.5745 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44241000 1875.0025 10412.0072 6895.5615 95.0374 -67840.3847 -675.7645 0.0000 0.0000 21980.0764 -27258.4643 310.6595 -49238.5406 -27088.1629 310.1943 -59.9674 -41.1577 311138.4223 2.9595 3.1364 PRESSURE: 44241500 -70.9562 196.046 -196.128 196.046 373.832 83.7032 -196.128 83.7032 -222.514 GPRESSURE: 44241500 -152.679 148.332 -263.45 101.458 254.445 53.6934 -144.19 84.7522 -134.451 PRESSAVG: 44241500 -22.5369 19.5713 2.26924 19.5713 8.84086 -63.1118 2.26924 -63.1118 -21.6714 GPRESSAVG: 44241500 -24.449 18.9141 1.64548 19.5099 9.03511 -63.214 2.35132 -66.2632 -20.7274 TIMING: 44241500 CPU: 15061.7, 0.00850076/step Wall: 15061.7, 0.00850076/step, 13.5977 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44241500 1851.0109 10327.9628 6885.9922 76.0744 -67674.3955 -785.3155 0.0000 0.0000 21970.5446 -27348.1259 310.5248 -49318.6706 -27174.4532 309.8151 26.7873 -10.8949 311935.9042 -11.7891 -12.0471 LDB: ============= START OF LOAD BALANCING ============== 15063.7 LDB: ============== END OF LOAD BALANCING =============== 15063.7 LDB: =============== DONE WITH MIGRATION ================ 15063.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15064.1 LDB: Largest compute 130 load 0.045697 is 15.2% of average load 0.301471 LDB: Average compute 0.010244 is 3.4% of average load 0.301471 LDB: TIME 15064.1 LOAD: AVG 0.301471 MAX 0.33895 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15064.1 LOAD: AVG 0.301471 MAX 0.33895 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15064.1 LOAD: AVG 0.301471 MAX 0.317628 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15064.1 LDB: =============== DONE WITH MIGRATION ================ 15064.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44242000 -402.11 110.286 -46.2923 110.286 -141.089 -19.4187 -46.2923 -19.4187 85.6678 GPRESSURE: 44242000 -376.234 40.1242 -208.74 206.515 -254.764 -169.979 49.4717 15.9289 202.578 PRESSAVG: 44242000 -19.4906 -7.18334 -47.2038 -7.18334 34.5984 -17.2492 -47.2038 -17.2492 13.1898 GPRESSAVG: 44242000 -20.9413 -7.53621 -46.0795 -7.10044 33.5778 -16.9279 -47.307 -15.8389 14.7418 TIMING: 44242000 CPU: 15066, 0.00853129/step Wall: 15066, 0.00853129/step, 13.6453 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44242000 1944.0559 10361.6562 6932.5689 84.5050 -67929.3095 -549.5397 0.0000 0.0000 21721.1024 -27434.9606 306.9993 -49156.0630 -27270.4250 309.7593 -152.5106 -142.8070 310744.7139 9.4326 9.1261 PRESSURE: 44242500 715.699 -43.0798 16.0557 -43.0798 231.256 -286.543 16.0557 -286.543 -93.8638 GPRESSURE: 44242500 781.251 156.269 -21.3745 -46.1784 273.291 -196.693 169.755 -307.765 -91.4996 PRESSAVG: 44242500 -68.8428 25.0785 10.8998 25.0785 24.4646 31.1785 10.8998 31.1785 -25.1419 GPRESSAVG: 44242500 -68.2705 24.353 9.87618 24.7415 25.744 32.2702 9.21565 31.425 -27.929 TIMING: 44242500 CPU: 15070.2, 0.00843836/step Wall: 15070.2, 0.00843836/step, 13.4955 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44242500 1859.0297 10383.0562 6885.0243 72.5635 -68032.3698 -508.4884 0.0000 0.0000 21827.4607 -27513.7238 308.5025 -49341.1845 -27341.4296 308.9072 284.3639 321.0139 309505.3465 -23.1734 -23.4851 PRESSURE: 44243000 537.275 -139.188 -166.757 -139.188 208.442 190.868 -166.757 190.868 425.244 GPRESSURE: 44243000 440.16 -67.1774 -93.5917 -249.656 271.464 75.2874 -292.674 271.762 558.895 PRESSAVG: 44243000 -34.0561 -25.3642 27.4356 -25.3642 88.4148 -66.5564 27.4356 -66.5564 4.1862 GPRESSAVG: 44243000 -33.5069 -24.2371 25.045 -25.4446 87.5101 -66.9904 27.5821 -65.4973 3.16037 TIMING: 44243000 CPU: 15074.4, 0.00845768/step Wall: 15074.4, 0.00845769/step, 13.5252 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44243000 1893.2995 10282.3235 6821.5725 83.4011 -67669.6195 -704.9240 0.0000 0.0000 21883.4198 -27410.5272 309.2934 -49293.9469 -27236.4421 308.6676 390.3203 423.5065 309867.6966 19.5150 19.0545 LDB: ============= START OF LOAD BALANCING ============== 15077.3 LDB: ============== END OF LOAD BALANCING =============== 15077.3 LDB: =============== DONE WITH MIGRATION ================ 15077.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15077.6 LDB: Largest compute 2970 load 0.042276 is 14.1% of average load 0.300509 LDB: Average compute 0.010252 is 3.4% of average load 0.300509 LDB: TIME 15077.6 LOAD: AVG 0.300509 MAX 0.327351 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15077.6 LOAD: AVG 0.300509 MAX 0.327351 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15077.6 LOAD: AVG 0.300509 MAX 0.317005 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15077.6 LDB: =============== DONE WITH MIGRATION ================ 15077.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44243500 233.278 -229.698 -225.29 -229.698 683.325 45.1364 -225.29 45.1364 -88.8048 GPRESSURE: 44243500 269.923 -54.7449 -318.445 -298.678 610.728 -92.3191 -129.821 49.1725 21.1018 PRESSAVG: 44243500 -36.0537 -10.7609 -21.0212 -10.7609 16.2497 -67.1922 -21.0212 -67.1922 -22.1309 GPRESSAVG: 44243500 -34.9995 -11.2527 -18.8339 -11.9834 14.936 -65.5913 -20.1157 -69.1237 -21.0076 TIMING: 44243500 CPU: 15078.7, 0.00851368/step Wall: 15078.7, 0.00851368/step, 13.6136 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44243500 1917.7568 10310.8318 6895.3591 84.5659 -67909.9749 -654.2451 0.0000 0.0000 22135.2222 -27220.4843 312.8523 -49355.7065 -27052.4002 310.4451 275.9325 300.5844 309807.9603 -13.9783 -13.6904 PRESSURE: 44244000 -454.068 -150.139 459.763 -150.139 -486.729 180.286 459.763 180.286 229.24 GPRESSURE: 44244000 -381.086 -80.9924 373.524 -91.9557 -528.115 57.204 381.615 8.22994 221.658 PRESSAVG: 44244000 -25.2114 -26.9905 33.3556 -26.9905 -8.5245 6.70966 33.3556 6.70966 16.6101 GPRESSAVG: 44244000 -24.3054 -26.038 33.3212 -28.0792 -9.30847 3.38974 34.5001 10.2309 16.0689 TIMING: 44244000 CPU: 15082.9, 0.00846124/step Wall: 15082.9, 0.00846124/step, 13.5286 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44244000 1771.4573 10385.1479 6899.8113 78.1960 -67606.3945 -746.0526 0.0000 0.0000 21939.2682 -27278.5663 310.0828 -49217.8346 -27118.0636 310.2456 -237.1857 -229.1809 310889.5171 -5.7086 -5.8483 PRESSURE: 44244500 223.146 212.809 447.973 212.809 -336.287 -364.994 447.973 -364.994 -2.92582 GPRESSURE: 44244500 123.72 181.32 518.251 261.884 -221.826 -367.882 423.539 -293.549 93.1194 PRESSAVG: 44244500 43.632 -23.5668 64.4008 -23.5668 -4.57012 7.46177 64.4008 7.46177 -12.3539 GPRESSAVG: 44244500 43.8176 -24.641 63.5604 -24.0194 -5.08624 7.44732 65.5605 4.7417 -10.7062 TIMING: 44244500 CPU: 15087.2, 0.00847451/step Wall: 15087.2, 0.00847451/step, 13.5486 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44244500 1899.8693 10561.5666 6833.7150 82.3814 -67981.1940 -571.9576 0.0000 0.0000 22015.5442 -27160.0750 311.1608 -49175.6192 -26991.6418 310.9119 -38.6890 -1.6622 309698.3550 8.9027 9.3417 LDB: ============= START OF LOAD BALANCING ============== 15090.8 LDB: ============== END OF LOAD BALANCING =============== 15090.8 LDB: =============== DONE WITH MIGRATION ================ 15090.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15091.2 LDB: Largest compute 145 load 0.044602 is 14.8% of average load 0.300676 LDB: Average compute 0.010277 is 3.4% of average load 0.300676 LDB: TIME 15091.2 LOAD: AVG 0.300676 MAX 0.320738 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15091.2 LOAD: AVG 0.300676 MAX 0.320738 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15091.2 LOAD: AVG 0.300676 MAX 0.316972 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15091.2 LDB: =============== DONE WITH MIGRATION ================ 15091.2 Info: useSync: 1 useProxySync: 0 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 -458.401 206.951 -40.2375 206.951 -649.384 -38.0677 -40.2375 -38.0677 -347.494 GPRESSURE: 44245000 -401.214 200.312 -39.2077 317.387 -581.891 -77.048 15.5652 136.508 -437.475 PRESSAVG: 44245000 77.532 -47.7069 31.3976 -47.7069 7.69333 3.94969 31.3976 3.94969 -13.045 GPRESSAVG: 44245000 78.4069 -49.3568 31.6776 -45.2062 8.85468 4.15239 31.1845 2.91942 -15.5259 TIMING: 44245000 CPU: 15091.4, 0.00854645/step Wall: 15091.4, 0.00854645/step, 13.6625 hours remaining, 3856.847656 MB of memory 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 1913.5793 10322.3569 6922.1971 95.0974 -67702.6300 -805.3997 0.0000 0.0000 22120.4303 -27134.3687 312.6433 -49254.7989 -26964.5598 312.2288 -485.0929 -473.5271 310553.4300 24.0601 23.9119 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44245000 PRESSURE: 44245500 124.777 102.315 19.3981 102.315 -460.904 -54.3651 19.3981 -54.3651 34.8979 GPRESSURE: 44245500 36.1222 73.2808 -66.6269 172.034 -240.732 23.6075 8.22531 -122.335 -59.0765 PRESSAVG: 44245500 20.4544 33.2535 -16.2054 33.2535 8.5245 26.7631 -16.2054 26.7631 -40.3011 GPRESSAVG: 44245500 19.0303 34.2047 -17.1865 32.6764 7.77252 26.9306 -17.6033 26.7473 -38.5828 TIMING: 44245500 CPU: 15095.7, 0.00854769/step Wall: 15095.7, 0.00854769/step, 13.6632 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44245500 1867.3875 10343.7310 6922.7076 75.7383 -67681.6354 -663.4368 0.0000 0.0000 21972.0578 -27163.4500 310.5462 -49135.5078 -27006.1451 311.4873 -100.4097 -87.8955 310389.4157 -3.7741 -3.9267 PRESSURE: 44246000 224.843 308.844 -472.956 308.844 71.2979 -72.8971 -472.956 -72.8971 -99.8122 GPRESSURE: 44246000 239.877 393.029 -493.168 248.408 210.599 -62.8476 -395.939 -169.578 -246.55 PRESSAVG: 44246000 32.3817 -23.4393 26.2274 -23.4393 -8.77372 15.0315 26.2274 15.0315 19.2901 GPRESSAVG: 44246000 32.6707 -22.4268 25.9524 -24.1042 -7.94742 14.3547 26.2872 14.1231 19.5226 TIMING: 44246000 CPU: 15100, 0.00849844/step Wall: 15100, 0.00849845/step, 13.5833 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44246000 1868.4920 10397.3637 6927.5534 89.3732 -68041.1829 -442.3729 0.0000 0.0000 21906.6630 -27294.1107 309.6219 -49200.7736 -27127.0265 310.3663 65.4428 67.9752 310846.2664 14.2993 14.7486 LDB: ============= START OF LOAD BALANCING ============== 15104.5 LDB: ============== END OF LOAD BALANCING =============== 15104.5 LDB: =============== DONE WITH MIGRATION ================ 15104.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15104.8 LDB: Largest compute 145 load 0.044146 is 14.7% of average load 0.299600 LDB: Average compute 0.010234 is 3.4% of average load 0.299600 LDB: TIME 15104.8 LOAD: AVG 0.2996 MAX 0.322862 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15104.8 LOAD: AVG 0.2996 MAX 0.322862 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15104.8 LOAD: AVG 0.2996 MAX 0.315631 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15104.8 LDB: =============== DONE WITH MIGRATION ================ 15104.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44246500 -205.013 108.004 -128.509 108.004 -142.686 22.8463 -128.509 22.8463 -85.966 GPRESSURE: 44246500 -207.804 53.5888 -164.691 14.961 -192.38 -47.9719 -149.851 -244.335 -74.453 PRESSAVG: 44246500 30.9962 64.666 25.46 64.666 -25.8727 72.58 25.46 72.58 1.36751 GPRESSAVG: 44246500 31.9593 63.4791 25.7676 64.418 -25.1932 72.6416 24.4401 69.7214 -1.25414 TIMING: 44246500 CPU: 15104.2, 0.00849984/step Wall: 15104.2, 0.00849984/step, 13.5844 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44246500 1825.7051 10412.1785 6853.1429 82.1562 -67808.9714 -579.2214 0.0000 0.0000 21870.8573 -27344.1528 309.1159 -49215.0102 -27170.4544 310.0773 -144.5548 -158.2126 311438.6489 2.1637 1.8373 PRESSURE: 44247000 -678.064 59.5913 194.947 59.5913 18.2818 10.9153 194.947 10.9153 -232.986 GPRESSURE: 44247000 -503.354 195.01 200.851 -81.713 -90.4421 131.277 137.851 -29.3747 -199.444 PRESSAVG: 44247000 -13.5251 71.4507 -30.3191 71.4507 -43.541 2.18636 -30.3191 2.18636 7.07755 GPRESSAVG: 44247000 -13.5155 72.1572 -30.7765 72.3531 -44.5007 0.684439 -29.3761 2.63138 8.28427 TIMING: 44247000 CPU: 15108.5, 0.00846665/step Wall: 15108.5, 0.00846665/step, 13.5302 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44247000 1924.4063 10402.6854 6950.0453 75.9240 -67473.6577 -844.7542 0.0000 0.0000 21895.8702 -27069.4807 309.4694 -48965.3509 -26898.6082 310.4413 -297.5895 -264.4134 310751.1222 -16.6628 -16.5773 PRESSURE: 44247500 -500.906 91.1144 -456.282 91.1144 423.154 -6.169 -456.282 -6.169 -467.747 GPRESSURE: 44247500 -544.104 137.621 -366.039 140.461 499.104 69.1932 -381.91 -93.8559 -418.953 PRESSAVG: 44247500 -2.7453 39.3948 -35.82 39.3948 100.851 -0.801116 -35.82 -0.801116 15.1214 GPRESSAVG: 44247500 -3.61468 40.5322 -37.1761 37.3109 98.1349 0.307188 -36.0468 -1.15963 16.0723 TIMING: 44247500 CPU: 15112.7, 0.00852536/step Wall: 15112.7, 0.00852536/step, 13.6228 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44247500 1893.4574 10391.1693 6870.5138 89.4843 -67780.6431 -635.9755 0.0000 0.0000 22082.9910 -27089.0027 312.1141 -49171.9937 -26913.8467 310.6921 -181.8334 -154.6507 311821.0517 37.7424 36.8642 LDB: ============= START OF LOAD BALANCING ============== 15118.1 LDB: ============== END OF LOAD BALANCING =============== 15118.1 LDB: =============== DONE WITH MIGRATION ================ 15118.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15118.4 LDB: Largest compute 3258 load 0.042069 is 14.0% of average load 0.299843 LDB: Average compute 0.010228 is 3.4% of average load 0.299843 LDB: TIME 15118.4 LOAD: AVG 0.299843 MAX 0.321533 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15118.4 LOAD: AVG 0.299843 MAX 0.321533 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15118.4 LOAD: AVG 0.299843 MAX 0.316292 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15118.4 LDB: =============== DONE WITH MIGRATION ================ 15118.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44248000 -697.117 49.7103 -140.157 49.7103 100.823 -47.7799 -140.157 -47.7799 58.106 GPRESSURE: 44248000 -569.555 39.3903 -230.263 81.0569 158.079 -28.2874 -32.8172 -177.043 -40.2423 PRESSAVG: 44248000 4.80574 40.7213 7.72916 40.7213 13.6626 5.72651 7.72916 5.72651 -19.3315 GPRESSAVG: 44248000 5.65887 39.2969 8.63287 40.9794 12.8104 4.86895 7.11844 6.34219 -18.7946 TIMING: 44248000 CPU: 15116.9, 0.00846/step Wall: 15116.9, 0.00846/step, 13.5172 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44248000 1877.1837 10320.8353 6879.4233 82.0304 -67626.9466 -787.8271 0.0000 0.0000 21811.9354 -27443.3655 308.2831 -49255.3010 -27269.9234 309.4975 -179.3962 -150.5727 312004.3549 -0.2877 -0.1085 PRESSURE: 44248500 187.559 246.465 -61.92 246.465 10.2118 -38.1683 -61.92 -38.1683 181.046 GPRESSURE: 44248500 54.0262 41.4075 92.2019 346.617 106.426 -222.14 -49.8186 27.3331 287.238 PRESSAVG: 44248500 -28.1596 68.7774 7.68553 68.7774 -19.4536 -9.80059 7.68553 -9.80059 -4.56046 GPRESSAVG: 44248500 -28.7334 67.5123 7.24788 68.6367 -18.2368 -7.66257 6.44248 -8.86159 -5.17867 TIMING: 44248500 CPU: 15121.2, 0.00845503/step Wall: 15121.2, 0.00845503/step, 13.5081 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44248500 1923.7044 10375.4948 6915.3632 82.7603 -67896.9463 -604.7137 0.0000 0.0000 21865.7676 -27338.5697 309.0439 -49204.3373 -27174.0643 310.5753 126.2724 149.2301 310099.1767 -17.3912 -17.3829 PRESSURE: 44249000 -435.119 -41.3883 475.74 -41.3883 -55.0401 -25.1923 475.74 -25.1923 -612.305 GPRESSURE: 44249000 -312.769 -73.9488 335.89 31.5852 -72.5817 64.6702 290.398 -21.6696 -617.196 PRESSAVG: 44249000 -13.0213 48.0552 -49.1806 48.0552 -33.8788 21.9988 -49.1806 21.9988 -1.43691 GPRESSAVG: 44249000 -12.9726 50.6634 -48.8584 46.1599 -34.0278 23.9554 -50.0489 23.9538 -0.408046 TIMING: 44249000 CPU: 15125.4, 0.00841577/step Wall: 15125.4, 0.00841577/step, 13.4442 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44249000 2003.0143 10350.0815 6908.2308 90.7050 -67668.3163 -682.3978 0.0000 0.0000 22053.8523 -26944.8302 311.7023 -48998.6825 -26781.3473 311.1115 -367.4880 -334.1820 311218.4677 -16.1123 -15.8028 PRESSURE: 44249500 234.955 -98.8178 -383.205 -98.8178 566.58 100.584 -383.205 100.584 -521.345 GPRESSURE: 44249500 332.165 50.0967 -430.589 -17.238 443.007 168.716 -333.542 116.334 -439.409 PRESSAVG: 44249500 18.1945 74.9986 -71.8371 74.9986 1.50012 -15.5744 -71.8371 -15.5744 13.8633 GPRESSAVG: 44249500 17.7012 75.7218 -72.0245 75.7666 2.41221 -16.2315 -72.8 -14.7883 12.9602 TIMING: 44249500 CPU: 15129.6, 0.00846053/step Wall: 15129.6, 0.00846053/step, 13.5145 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44249500 1927.4319 10265.3017 6896.1364 91.8002 -67776.4337 -701.9067 0.0000 0.0000 22023.3948 -27274.2754 311.2718 -49297.6702 -27093.7882 311.2094 93.3965 111.9212 310635.9695 11.1860 11.0245 LDB: ============= START OF LOAD BALANCING ============== 15131.6 LDB: ============== END OF LOAD BALANCING =============== 15131.6 LDB: =============== DONE WITH MIGRATION ================ 15131.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15131.9 LDB: Largest compute 3258 load 0.040862 is 13.6% of average load 0.300517 LDB: Average compute 0.010264 is 3.4% of average load 0.300517 LDB: TIME 15131.9 LOAD: AVG 0.300517 MAX 0.326387 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15131.9 LOAD: AVG 0.300517 MAX 0.326387 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15131.9 LOAD: AVG 0.300517 MAX 0.316796 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15131.9 LDB: =============== DONE WITH MIGRATION ================ 15131.9 Info: useSync: 1 useProxySync: 0 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 -459.525 -414.386 271.649 -414.386 -111.456 312.18 271.649 312.18 353.253 GPRESSURE: 44250000 -312.115 -369.786 164.809 -390.035 -131.356 164.172 251.917 95.6094 222.978 PRESSAVG: 44250000 30.7524 88.8292 -27.4411 88.8292 -16.5462 4.49049 -27.4411 4.49049 11.467 GPRESSAVG: 44250000 30.1277 90.3731 -27.9852 90.1748 -15.6579 3.88195 -26.2047 3.09293 11.1969 TIMING: 44250000 CPU: 15133.9, 0.00852839/step Wall: 15133.9, 0.00852839/step, 13.6217 hours remaining, 3856.847656 MB of memory 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 1903.0604 10348.6535 6894.2042 90.4167 -67774.3859 -751.7747 0.0000 0.0000 21950.7817 -27339.0442 310.2455 -49289.8259 -27175.2498 310.6264 -72.5759 -73.4975 311294.1422 8.5577 8.5556 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44250000 PRESSURE: 44250500 183.47 -55.2936 141.507 -55.2936 -206.75 -71.99 141.507 -71.99 -785.108 GPRESSURE: 44250500 249.413 -240.058 56.7281 -31.8966 -264.329 29.58 206.45 -123.942 -663.447 PRESSAVG: 44250500 12.5137 -19.5734 -2.21935 -19.5734 30.1392 -8.07207 -2.21935 -8.07207 -14.8061 GPRESSAVG: 44250500 14.04 -19.3208 -2.35865 -20.7234 31.0844 -8.6446 -0.337253 -7.47321 -15.3839 TIMING: 44250500 CPU: 15138.1, 0.00849146/step Wall: 15138.1, 0.00849146/step, 13.5616 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44250500 1826.4846 10280.8434 6894.9550 85.4002 -67630.4856 -827.2718 0.0000 0.0000 21967.9126 -27402.1616 310.4876 -49370.0742 -27228.5752 308.9493 -269.4627 -226.1210 311049.6890 9.2823 9.9135 PRESSURE: 44251000 -264.869 267.134 170.35 267.134 -358.377 -73.3709 170.35 -73.3709 -919.951 GPRESSURE: 44251000 -163.356 168.905 71.4265 356.637 -512.115 -200.6 5.1344 -36.0692 -805.793 PRESSAVG: 44251000 0.0376535 41.8379 33.7447 41.8379 -4.52057 35.9136 33.7447 35.9136 -12.9385 GPRESSAVG: 44251000 -1.87484 39.179 32.9937 42.79 -4.15142 35.8441 33.6017 36.7168 -12.7454 TIMING: 44251000 CPU: 15142.4, 0.008489/step Wall: 15142.4, 0.008489/step, 13.5565 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44251000 1907.4397 10360.0661 6851.2617 79.4127 -67739.6351 -746.7926 0.0000 0.0000 22064.6646 -27223.5828 311.8551 -49288.2474 -27047.2556 310.0508 -514.3992 -493.7549 311242.3183 -5.8071 -6.2572 LDB: ============= START OF LOAD BALANCING ============== 15145.2 LDB: ============== END OF LOAD BALANCING =============== 15145.2 LDB: =============== DONE WITH MIGRATION ================ 15145.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15145.5 LDB: Largest compute 3195 load 0.042953 is 14.3% of average load 0.300444 LDB: Average compute 0.010222 is 3.4% of average load 0.300444 LDB: TIME 15145.5 LOAD: AVG 0.300444 MAX 0.327825 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15145.5 LOAD: AVG 0.300444 MAX 0.327825 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15145.5 LOAD: AVG 0.300444 MAX 0.316911 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15145.5 LDB: =============== DONE WITH MIGRATION ================ 15145.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44251500 16.5747 -285.536 -86.9731 -285.536 428.057 299.362 -86.9731 299.362 25.2157 GPRESSURE: 44251500 -28.3434 -363.218 -104.881 -125.438 412.163 349.756 -82.3139 -6.5786 126.821 PRESSAVG: 44251500 -31.6353 12.9023 9.25857 12.9023 -66.5305 -5.64085 9.25857 -5.64085 -4.36028 GPRESSAVG: 44251500 -32.0443 15.3827 9.46816 13.2597 -67.045 -4.51904 8.51341 -6.85957 -3.13559 TIMING: 44251500 CPU: 15146.6, 0.00849064/step Wall: 15146.6, 0.00849064/step, 13.5579 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44251500 1875.6520 10456.2132 6848.7406 78.4511 -67833.6383 -589.0026 0.0000 0.0000 21970.3089 -27193.2751 310.5215 -49163.5840 -27022.1150 310.9997 156.6158 170.2133 311812.5852 -34.1754 -34.0750 PRESSURE: 44252000 -1127.96 323.471 24.5199 323.471 -74.8324 245.522 24.5199 245.522 -334.323 GPRESSURE: 44252000 -1042.64 189.73 -100.635 386.801 -4.85665 267.472 20.0737 158.545 -404.462 PRESSAVG: 44252000 5.39839 -37.4299 1.65795 -37.4299 -12.6829 -58.2944 1.65795 -58.2944 11.0153 GPRESSAVG: 44252000 6.88231 -38.9467 2.9971 -37.4877 -12.547 -58.0383 0.0612946 -57.1386 10.3655 TIMING: 44252000 CPU: 15150.9, 0.00848637/step Wall: 15150.9, 0.00848637/step, 13.5499 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44252000 1900.6570 10367.6702 6910.4481 71.9710 -67529.2870 -850.6969 0.0000 0.0000 21884.3419 -27244.8957 309.3065 -49129.2376 -27065.9678 310.7170 -512.3735 -483.9864 310611.0096 1.2436 1.5669 PRESSURE: 44252500 -466.746 -346.235 -509.178 -346.235 -742.422 -560.367 -509.178 -560.367 -672.126 GPRESSURE: 44252500 -454.248 -39.425 -499.885 -438.493 -695.42 -511.349 -401.45 -453.258 -635.503 PRESSAVG: 44252500 -39.26 -65.4688 -61.5899 -65.4688 70.0688 28.5256 -61.5899 28.5256 15.3307 GPRESSAVG: 44252500 -38.5289 -63.3725 -59.992 -67.1105 69.8351 28.008 -62.3954 30.5006 15.2288 TIMING: 44252500 CPU: 15155.1, 0.00851409/step Wall: 15155.1, 0.00851409/step, 13.593 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44252500 1887.8437 10396.0582 6850.3722 102.3758 -67838.0600 -825.7401 0.0000 0.0000 21991.2360 -27435.9141 310.8173 -49427.1501 -27269.4925 309.8131 -627.0979 -595.0573 311253.5751 15.3798 15.5117 LDB: ============= START OF LOAD BALANCING ============== 15158.8 LDB: ============== END OF LOAD BALANCING =============== 15158.8 LDB: =============== DONE WITH MIGRATION ================ 15158.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15159.1 LDB: Largest compute 145 load 0.041832 is 13.9% of average load 0.299956 LDB: Average compute 0.010260 is 3.4% of average load 0.299956 LDB: TIME 15159.1 LOAD: AVG 0.299956 MAX 0.331977 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15159.1 LOAD: AVG 0.299956 MAX 0.331977 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15159.1 LOAD: AVG 0.299956 MAX 0.316249 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15159.1 LDB: =============== DONE WITH MIGRATION ================ 15159.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44253000 469.781 -454.273 -125.321 -454.273 581.604 -111.527 -125.321 -111.527 165.373 GPRESSURE: 44253000 505.886 -202.903 -148.429 -660.525 623.336 -279.582 -25.1454 -181.385 148.089 PRESSAVG: 44253000 27.6974 -29.0845 -61.3311 -29.0845 -51.1782 25.0065 -61.3311 25.0065 -11.8042 GPRESSAVG: 44253000 29.0039 -27.8329 -62.966 -31.4996 -51.8983 25.6422 -60.1577 23.5662 -12.7749 TIMING: 44253000 CPU: 15159.4, 0.00853783/step Wall: 15159.4, 0.00853783/step, 13.6297 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44253000 1814.8193 10398.0748 6869.8920 82.8625 -68122.9299 -516.0339 0.0000 0.0000 22051.3545 -27421.9607 311.6670 -49473.3151 -27243.7810 310.0420 405.5859 425.7703 309434.5070 -11.7616 -11.8898 PRESSURE: 44253500 427.184 -109.245 133.243 -109.245 520.747 -132.872 133.243 -132.872 -224.638 GPRESSURE: 44253500 446.946 -219.867 126.692 126.917 395.832 -190.396 -58.2361 -113.403 -83.1899 PRESSAVG: 44253500 -79.1844 -1.98695 -35.8983 -1.98695 77.6949 52.6554 -35.8983 52.6554 -1.23561 GPRESSAVG: 44253500 -82.1602 -3.30896 -35.2331 -2.7964 77.6905 52.8507 -36.0762 53.4289 -0.689111 TIMING: 44253500 CPU: 15163.6, 0.00850118/step Wall: 15163.6, 0.00850118/step, 13.57 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44253500 1877.6989 10249.9607 6850.4447 90.0949 -68102.6133 -354.3583 0.0000 0.0000 22020.8268 -27367.9455 311.2355 -49388.7723 -27195.1032 309.3320 241.0975 253.1961 311074.1426 -0.9084 -1.7196 PRESSURE: 44254000 353.104 366.083 171.851 366.083 126.614 -208.178 171.851 -208.178 291.394 GPRESSURE: 44254000 344.771 116.267 139.379 272.656 41.5892 -43.1578 17.1132 -209.114 456.219 PRESSAVG: 44254000 59.9703 -61.1906 23.7189 -61.1906 -13.0189 18.6776 23.7189 18.6776 -1.23004 GPRESSAVG: 44254000 58.4702 -62.1225 20.6081 -60.9646 -13.8894 17.8833 25.2654 19.8086 -2.93829 TIMING: 44254000 CPU: 15167.9, 0.00844118/step Wall: 15167.9, 0.00844118/step, 13.4731 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44254000 1814.9710 10421.6483 6917.3281 77.7634 -67487.9525 -668.3738 0.0000 0.0000 21906.9744 -27017.6411 309.6263 -48924.6155 -26849.1015 310.1887 257.0372 280.8598 311460.2409 15.2404 13.8808 LDB: ============= START OF LOAD BALANCING ============== 15172.4 LDB: ============== END OF LOAD BALANCING =============== 15172.4 LDB: =============== DONE WITH MIGRATION ================ 15172.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15172.7 LDB: Largest compute 145 load 0.042495 is 14.1% of average load 0.300930 LDB: Average compute 0.010260 is 3.4% of average load 0.300930 LDB: TIME 15172.7 LOAD: AVG 0.30093 MAX 0.322709 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15172.7 LOAD: AVG 0.30093 MAX 0.322709 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15172.7 LOAD: AVG 0.30093 MAX 0.317438 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15172.7 LDB: =============== DONE WITH MIGRATION ================ 15172.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44254500 -145.176 402.882 183.333 402.882 -166.251 42.0169 183.333 42.0169 -439.975 GPRESSURE: 44254500 -187.371 558.953 139.95 540.895 -46.193 12.0329 87.6964 17.5572 -435.079 PRESSAVG: 44254500 9.1212 -45.7385 23.5937 -45.7385 2.73258 -7.27892 23.5937 -7.27892 -2.97533 GPRESSAVG: 44254500 6.4533 -45.6426 26.2874 -43.299 1.46168 -6.12716 21.8515 -5.85288 -2.412 TIMING: 44254500 CPU: 15172.1, 0.00852569/step Wall: 15172.1, 0.00852569/step, 13.6068 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44254500 1855.3092 10317.4576 6887.4114 80.7144 -67687.0242 -806.4667 0.0000 0.0000 21936.2812 -27416.3171 310.0406 -49352.5983 -27247.0728 310.6384 -250.4672 -222.8808 310353.1826 2.9595 1.8343 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 -242.337 187.791 278.72 187.791 -139.422 336.062 278.72 336.062 589.877 GPRESSURE: 44255000 -363.584 106.959 307.023 125.991 57.8324 379.217 160.292 315.317 478.342 PRESSAVG: 44255000 17.0463 -50.3155 21.0524 -50.3155 -14.7406 112.571 21.0524 112.571 5.23308 GPRESSAVG: 44255000 16.9868 -48.7978 19.9379 -50.8311 -15.0768 111.205 21.7704 110.022 3.9508 TIMING: 44255000 CPU: 15176.4, 0.00855611/step Wall: 15176.4, 0.00855611/step, 13.6541 hours remaining, 3856.847656 MB of memory 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 1859.3815 10389.2498 6900.1612 91.7367 -67796.2634 -673.0459 0.0000 0.0000 22019.9258 -27208.8543 311.2228 -49228.7801 -27035.7232 310.4903 69.3724 57.5300 309460.6186 2.5129 1.9536 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44255000 PRESSURE: 44255500 -64.6261 -81.3796 -3.85152 -81.3796 376.179 68.0158 -3.85152 68.0158 237.82 GPRESSURE: 44255500 71.4181 -82.8797 6.37243 60.9155 263.105 286.122 -190.784 -137.383 228.538 PRESSAVG: 44255500 36.9334 3.23136 7.47666 3.23136 54.328 -16.5282 7.47666 -16.5282 -4.39104 GPRESSAVG: 44255500 35.6412 2.41866 7.80979 5.4559 55.2499 -15.3332 8.60157 -17.556 -7.14054 TIMING: 44255500 CPU: 15180.6, 0.00850575/step Wall: 15180.6, 0.00850575/step, 13.5726 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44255500 1810.9373 10244.9559 6922.3204 77.1857 -67844.9838 -651.1847 0.0000 0.0000 22108.0642 -27332.7051 312.4685 -49440.7693 -27155.4342 310.4609 183.1243 187.6869 309545.2572 28.9568 27.9169 LDB: ============= START OF LOAD BALANCING ============== 15186 LDB: ============== END OF LOAD BALANCING =============== 15186 LDB: =============== DONE WITH MIGRATION ================ 15186 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15186.3 LDB: Largest compute 3258 load 0.041329 is 13.7% of average load 0.301370 LDB: Average compute 0.010301 is 3.4% of average load 0.301370 LDB: TIME 15186.3 LOAD: AVG 0.30137 MAX 0.331313 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15186.4 LOAD: AVG 0.30137 MAX 0.331313 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15186.4 LOAD: AVG 0.30137 MAX 0.317943 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15186.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15186.4 PRESSURE: 44256000 -656.529 -56.1362 -180.808 -56.1362 -877.625 29.8801 -180.808 29.8801 353.905 GPRESSURE: 44256000 -474.787 101.412 -181.783 4.0472 -927.944 14.6582 20.2503 -174.079 289.883 PRESSAVG: 44256000 -12.0785 -10.9963 31.3121 -10.9963 30.788 78.3504 31.3121 78.3504 4.65545 GPRESSAVG: 44256000 -9.88019 -11.6939 33.3896 -9.63308 31.5772 79.304 30.4602 78.9507 2.74939 TIMING: 44256000 CPU: 15184.9, 0.00850969/step Wall: 15184.9, 0.00850969/step, 13.5777 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44256000 1879.5173 10431.8946 6881.4687 89.2040 -67607.5164 -876.7564 0.0000 0.0000 22058.0921 -27144.0961 311.7622 -49202.1882 -26974.9787 310.6700 -393.4165 -370.9492 309839.6404 7.7883 8.1488 PRESSURE: 44256500 86.3136 264.687 -231.173 264.687 -212.217 188.25 -231.173 188.25 7.00297 GPRESSURE: 44256500 -10.7779 180.748 -371.909 282.392 -174.006 260.862 -224.787 183.968 107.178 PRESSAVG: 44256500 77.526 -30.2666 -5.47798 -30.2666 -92.8033 77.9602 -5.47798 77.9602 17.6152 GPRESSAVG: 44256500 76.224 -31.0715 -6.43986 -31.2034 -91.2218 78.1224 -5.20158 77.9568 17.5592 TIMING: 44256500 CPU: 15189.1, 0.00845197/step Wall: 15189.1, 0.00845197/step, 13.4844 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44256500 1807.8695 10369.1039 6840.3937 81.9209 -67651.2375 -785.6460 0.0000 0.0000 21907.1148 -27430.4807 309.6283 -49337.5955 -27259.5046 310.5961 -39.6335 -25.8685 310461.1077 0.7793 0.8538 PRESSURE: 44257000 -239.766 142.822 294.297 142.822 -113 142.455 294.297 142.455 -147.688 GPRESSURE: 44257000 -237.78 180.219 231.652 170.693 -15.7349 192.431 207.988 78.5016 -157.288 PRESSAVG: 44257000 3.88877 20.9307 -13.9706 20.9307 -7.76551 -44.1884 -13.9706 -44.1884 -10.5896 GPRESSAVG: 44257000 2.80142 22.7005 -12.9565 21.1584 -9.70245 -44.6042 -14.2254 -43.4142 -11.323 TIMING: 44257000 CPU: 15193.4, 0.0084708/step Wall: 15193.4, 0.00847081/step, 13.5133 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44257000 1900.6542 10389.6521 6895.5412 77.7190 -67835.3183 -710.9408 0.0000 0.0000 21815.6844 -27467.0081 308.3361 -49282.6926 -27292.1490 309.6692 -166.8178 -136.9343 309451.0888 -4.8221 -6.0747 PRESSURE: 44257500 -98.0542 -394.101 -6.09153 -394.101 -104.318 421.262 -6.09153 421.262 -33.2116 GPRESSURE: 44257500 -116.579 -176.736 33.8372 -318.913 -63.5466 540.043 -101.981 464.207 37.8094 PRESSAVG: 44257500 12.5963 19.2414 -21.5205 19.2414 54.0208 23.0255 -21.5205 23.0255 0.963117 GPRESSAVG: 44257500 11.7806 17.8484 -22.8519 20.0688 54.0789 23.6955 -23.6384 22.7718 0.942677 TIMING: 44257500 CPU: 15197.6, 0.00849304/step Wall: 15197.6, 0.00849303/step, 13.5476 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44257500 1891.6141 10299.4962 6860.9159 81.3387 -67753.1238 -750.7825 0.0000 0.0000 22052.7602 -27317.7812 311.6868 -49370.5414 -27151.5337 309.8622 -78.5279 -47.4388 310319.1497 22.5267 22.2674 LDB: ============= START OF LOAD BALANCING ============== 15199.6 LDB: ============== END OF LOAD BALANCING =============== 15199.6 LDB: =============== DONE WITH MIGRATION ================ 15199.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15199.9 LDB: Largest compute 3258 load 0.044300 is 14.7% of average load 0.300824 LDB: Average compute 0.010276 is 3.4% of average load 0.300824 LDB: TIME 15199.9 LOAD: AVG 0.300824 MAX 0.332057 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15199.9 LOAD: AVG 0.300824 MAX 0.332057 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15199.9 LOAD: AVG 0.300824 MAX 0.317346 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15199.9 LDB: =============== DONE WITH MIGRATION ================ 15199.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44258000 -647.597 438.378 -63.8589 438.378 756.291 80.6823 -63.8589 80.6823 -36.0033 GPRESSURE: 44258000 -503.122 316.716 -268.335 490.401 581.267 25.9573 49.6732 264.534 133.313 PRESSAVG: 44258000 -17.9176 -2.93626 11.3283 -2.93626 6.32464 42.8203 11.3283 42.8203 -25.7277 GPRESSAVG: 44258000 -16.4358 -3.99993 12.0468 -1.43539 5.16064 42.4576 10.7553 42.9273 -24.9099 TIMING: 44258000 CPU: 15201.9, 0.00854074/step Wall: 15201.9, 0.00854074/step, 13.6225 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44258000 1877.1501 10389.8815 6855.0108 77.9551 -67598.7364 -776.0199 0.0000 0.0000 22201.5314 -26973.2273 313.7895 -49174.7588 -26796.6062 311.0207 24.2301 70.4860 310903.1637 -12.4402 -12.0617 PRESSURE: 44258500 212.22 -114.553 -23.7115 -114.553 -80.0279 291.196 -23.7115 291.196 205.589 GPRESSURE: 44258500 125.702 -219.695 -191.688 18.5574 -31.6095 391.144 93.9654 200.981 298.325 PRESSAVG: 44258500 -41.2133 -4.88651 -14.7205 -4.88651 24.6871 35.7095 -14.7205 35.7095 -27.6704 GPRESSAVG: 44258500 -40.7873 -5.46548 -12.2632 -6.38666 24.5459 35.8422 -14.6802 36.0826 -26.2965 TIMING: 44258500 CPU: 15206.1, 0.00846386/step Wall: 15206.1, 0.00846386/step, 13.4987 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44258500 1906.2487 10429.2097 6902.6194 79.8947 -67951.8350 -541.5914 0.0000 0.0000 22059.8373 -27115.6166 311.7869 -49175.4539 -26938.6837 311.9394 112.5937 130.8056 309355.2736 -14.7322 -14.1793 PRESSURE: 44259000 206.271 -449.679 299.765 -449.679 -600.107 -22.5782 299.765 -22.5782 548.338 GPRESSURE: 44259000 106.348 -438.101 308.626 -302.051 -279.539 -47.0342 345.713 -253.32 311.739 PRESSAVG: 44259000 -51.0094 -54.3945 26.5638 -54.3945 37.9068 28.0205 26.5638 28.0205 -18.9079 GPRESSAVG: 44259000 -51.8102 -53.377 26.8958 -55.655 36.412 28.0902 26.2913 28.0401 -19.4991 TIMING: 44259000 CPU: 15210.4, 0.00848455/step Wall: 15210.4, 0.00848455/step, 13.5305 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44259000 1882.2134 10268.3320 6905.5157 83.2495 -67672.7059 -635.7307 0.0000 0.0000 22108.1472 -27060.9788 312.4697 -49169.1260 -26873.9884 311.1051 51.5010 46.1829 309986.5056 -10.6702 -11.6324 LDB: ============= START OF LOAD BALANCING ============== 15213.2 LDB: ============== END OF LOAD BALANCING =============== 15213.2 LDB: =============== DONE WITH MIGRATION ================ 15213.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15213.5 LDB: Largest compute 2961 load 0.041316 is 13.7% of average load 0.301722 LDB: Average compute 0.010274 is 3.4% of average load 0.301722 LDB: TIME 15213.5 LOAD: AVG 0.301722 MAX 0.326873 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15213.5 LOAD: AVG 0.301722 MAX 0.326873 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15213.5 LOAD: AVG 0.301722 MAX 0.318024 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15213.5 LDB: =============== DONE WITH MIGRATION ================ 15213.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44259500 296.986 -122.594 38.3767 -122.594 -131.363 232.012 38.3767 232.012 10.4245 GPRESSURE: 44259500 184.519 -119.595 -57.8058 -68.6754 34.4712 274.719 45.7709 176.933 0.611942 PRESSAVG: 44259500 -44.8205 -94.1193 68.7829 -94.1193 93.0427 27.3531 68.7829 27.3531 36.8323 GPRESSAVG: 44259500 -46.2578 -94.3478 64.9928 -94.0273 92.149 26.8416 68.2185 28.5507 36.5742 TIMING: 44259500 CPU: 15214.6, 0.00853178/step Wall: 15214.6, 0.00853178/step, 13.6046 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44259500 1814.6746 10356.2076 6867.3205 77.0549 -67486.9027 -839.4383 0.0000 0.0000 22009.4744 -27201.6089 311.0750 -49211.0834 -27027.9275 311.1106 58.6825 73.2006 309887.1597 28.3515 27.4885 WRITING COORDINATES TO DCD FILE AT STEP 44260000 WRITING COORDINATES TO RESTART FILE AT STEP 44260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44260000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44260000 106.995 78.0635 -679.627 78.0635 184.787 -32.0718 -679.627 -32.0718 990.636 GPRESSURE: 44260000 261.496 -86.6622 -461.741 47.0153 252.874 -10.0174 -576.123 -33.9438 865.305 PRESSAVG: 44260000 -28.1225 -31.1298 -55.564 -31.1298 18.1957 -54.7133 -55.564 -54.7133 7.609 GPRESSAVG: 44260000 -26.7154 -30.1349 -56.4048 -32.293 17.5395 -55.6475 -54.1206 -54.1997 9.75749 TIMING: 44260000 CPU: 15218.9, 0.00858644/step Wall: 15218.9, 0.00858644/step, 13.6906 hours remaining, 3856.847656 MB of memory 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 1829.0410 10349.2713 6936.3156 90.1936 -67905.6009 -619.2051 0.0000 0.0000 22056.0694 -27263.9150 311.7336 -49319.9845 -27092.2218 310.4350 427.4727 459.8916 308594.7478 -0.7726 0.1939 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44260000 PRESSURE: 44260500 -160.464 12.1417 -201.284 12.1417 448.762 69.6493 -201.284 69.6493 -55.3227 GPRESSURE: 44260500 -169.939 64.6898 -58.0198 94.579 454.89 147.376 -197.555 163.496 2.18196 PRESSAVG: 44260500 -77.5078 -17.5271 -57.4437 -17.5271 56.6279 6.56304 -57.4437 6.56304 38.247 GPRESSAVG: 44260500 -77.0654 -17.8525 -56.9288 -17.3749 57.6752 5.71663 -57.333 6.50338 36.5069 TIMING: 44260500 CPU: 15223.2, 0.00857281/step Wall: 15223.2, 0.00857281/step, 13.6677 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44260500 1913.7271 10353.7214 6850.3861 79.1200 -67891.7514 -597.2611 0.0000 0.0000 21924.9076 -27367.1504 309.8798 -49292.0580 -27196.1842 310.3025 77.6587 95.7110 308690.9119 5.7890 5.7056 LDB: ============= START OF LOAD BALANCING ============== 15226.9 LDB: ============== END OF LOAD BALANCING =============== 15226.9 LDB: =============== DONE WITH MIGRATION ================ 15226.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15227.2 LDB: Largest compute 145 load 0.045197 is 15.1% of average load 0.300234 LDB: Average compute 0.010284 is 3.4% of average load 0.300234 LDB: TIME 15227.2 LOAD: AVG 0.300234 MAX 0.326138 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15227.2 LOAD: AVG 0.300234 MAX 0.326138 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15227.2 LOAD: AVG 0.300234 MAX 0.316613 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15227.2 LDB: =============== DONE WITH MIGRATION ================ 15227.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44261000 127.703 204.841 -111.71 204.841 30.0188 -72.7439 -111.71 -72.7439 606.951 GPRESSURE: 44261000 74.211 252.818 -106.092 -1.09134 198.761 -66.9875 -120.058 -122.38 534.9 PRESSAVG: 44261000 -32.6088 29.6744 11.211 29.6744 69.5213 23.7999 11.211 23.7999 -29.8012 GPRESSAVG: 44261000 -32.2133 28.66 13.704 29.0808 69.7085 25.8256 10.4076 24.0094 -29.2223 TIMING: 44261000 CPU: 15227.5, 0.00856021/step Wall: 15227.5, 0.00856021/step, 13.6464 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44261000 1813.8323 10225.6016 6844.1979 59.5764 -67759.0467 -685.4998 0.0000 0.0000 21905.7995 -27595.5390 309.6097 -49501.3384 -27415.5885 309.4398 254.8910 269.2906 310051.1896 2.3704 2.7576 PRESSURE: 44261500 -79.9928 38.4493 8.02692 38.4493 -40.7949 -85.7756 8.02692 -85.7756 -68.4576 GPRESSURE: 44261500 -112.939 34.9624 -34.2996 5.61979 107.453 -145.949 186.663 -148.612 -165.447 PRESSAVG: 44261500 39.7149 27.5104 37.9603 27.5104 65.5445 33.1861 37.9603 33.1861 -14.4602 GPRESSAVG: 44261500 38.8353 27.1984 36.9815 27.9143 66.5002 32.3385 38.3543 32.6832 -13.8021 TIMING: 44261500 CPU: 15231.7, 0.00849018/step Wall: 15231.7, 0.00849018/step, 13.5336 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44261500 1919.9859 10227.0348 6898.6920 95.0932 -67835.1049 -686.1760 0.0000 0.0000 21922.5082 -27457.9669 309.8459 -49380.4751 -27287.1749 309.5237 -63.0817 -56.9776 309713.4889 30.2664 30.5111 PRESSURE: 44262000 216.877 -619.589 -19.8601 -619.589 -681.002 -206.789 -19.8601 -206.789 -257.208 GPRESSURE: 44262000 225.828 -719.636 65.5848 -673.837 -544.27 -244.648 71.8822 -59.3955 -336.583 PRESSAVG: 44262000 28.1929 22.6217 33.2478 22.6217 -69.2473 28.0443 33.2478 28.0443 -13.0708 GPRESSAVG: 44262000 29.278 20.9562 32.3766 22.2683 -70.1594 28.2379 33.4719 30.6427 -12.9291 TIMING: 44262000 CPU: 15236, 0.00845475/step Wall: 15236, 0.00845475/step, 13.4759 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44262000 1896.6263 10422.3977 6880.4081 82.8492 -67585.1549 -799.9741 0.0000 0.0000 22105.6839 -26997.1637 312.4348 -49102.8475 -26819.1626 310.3235 -240.4445 -218.3418 310487.4387 -18.0417 -17.9369 LDB: ============= START OF LOAD BALANCING ============== 15240.5 LDB: ============== END OF LOAD BALANCING =============== 15240.5 LDB: =============== DONE WITH MIGRATION ================ 15240.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15240.8 LDB: Largest compute 145 load 0.044080 is 14.7% of average load 0.298956 LDB: Average compute 0.010221 is 3.4% of average load 0.298956 LDB: TIME 15240.8 LOAD: AVG 0.298956 MAX 0.322475 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15240.8 LOAD: AVG 0.298956 MAX 0.322475 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15240.8 LOAD: AVG 0.298956 MAX 0.31529 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15240.8 LDB: =============== DONE WITH MIGRATION ================ 15240.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44262500 -104.908 17.5251 116.22 17.5251 -76.1562 577.39 116.22 577.39 -474.796 GPRESSURE: 44262500 -190.73 262.863 342.541 95.5721 -18.6456 387.832 63.1485 687.66 -382.262 PRESSAVG: 44262500 -69.6273 34.6216 29.079 34.6216 41.3361 -21.3181 29.079 -21.3181 -18.076 GPRESSAVG: 44262500 -68.9086 35.1995 29.7534 35.0833 40.1659 -22.2142 30.2732 -24.0334 -18.9037 TIMING: 44262500 CPU: 15240.2, 0.00846513/step Wall: 15240.2, 0.00846513/step, 13.4913 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44262500 1883.5183 10433.9265 6876.9938 74.5080 -67698.8995 -769.2799 0.0000 0.0000 21932.6329 -27266.6000 309.9890 -49199.2329 -27082.6564 312.1673 -218.6200 -197.2126 310049.8282 -15.4557 -15.8821 PRESSURE: 44263000 12.0748 -285.151 375.721 -285.151 80.9414 -361.499 375.721 -361.499 83.1582 GPRESSURE: 44263000 -61.2068 -242.311 320.541 -238.785 164.895 -395.675 335.587 -256.472 117.852 PRESSAVG: 44263000 -53.6219 -11.5342 -43.7191 -11.5342 77.5272 -44.8573 -43.7191 -44.8573 -15.9202 GPRESSAVG: 44263000 -56.7414 -11.4357 -43.5955 -12.6473 76.6637 -43.9828 -44.6162 -47.7698 -12.7413 TIMING: 44263000 CPU: 15244.4, 0.0084276/step Wall: 15244.4, 0.0084276/step, 13.4303 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44263000 1835.8900 10400.2425 6880.4963 95.2995 -67755.8497 -665.4698 0.0000 0.0000 22190.4094 -27018.9818 313.6323 -49209.3912 -26844.9495 310.8986 58.7248 73.8466 309621.7383 2.6617 2.3936 PRESSURE: 44263500 -0.0208221 62.8526 591.9 62.8526 -395.786 142.622 591.9 142.622 214.442 GPRESSURE: 44263500 29.2096 -60.4375 592.716 -23.0806 -377.339 138.3 236.468 244.579 241.088 PRESSAVG: 44263500 36.7013 -43.8886 -16.9252 -43.8886 27.4425 -54.863 -16.9252 -54.863 -14.3404 GPRESSAVG: 44263500 36.6686 -44.2646 -16.4761 -44.2494 26.3111 -55.3754 -18.7873 -53.5928 -15.6758 TIMING: 44263500 CPU: 15248.6, 0.00844574/step Wall: 15248.6, 0.00844574/step, 13.4581 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44263500 1869.2134 10380.5697 6844.9877 80.9591 -67576.1952 -802.6250 0.0000 0.0000 22197.5062 -27005.5841 313.7326 -49203.0903 -26835.3374 311.7145 -60.4550 -35.6805 309539.4779 16.6011 15.7680 LDB: ============= START OF LOAD BALANCING ============== 15254 LDB: ============== END OF LOAD BALANCING =============== 15254 LDB: =============== DONE WITH MIGRATION ================ 15254 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15254.3 LDB: Largest compute 3195 load 0.041427 is 13.8% of average load 0.300894 LDB: Average compute 0.010230 is 3.4% of average load 0.300894 LDB: TIME 15254.3 LOAD: AVG 0.300894 MAX 0.331116 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15254.3 LOAD: AVG 0.300894 MAX 0.331116 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15254.3 LOAD: AVG 0.300894 MAX 0.317348 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15254.3 LDB: =============== DONE WITH MIGRATION ================ 15254.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44264000 3.75115 -296.741 500.935 -296.741 -341.546 -75.009 500.935 -75.009 -493.283 GPRESSURE: 44264000 19.3464 -303.506 315.542 31.8172 -266.326 -86.4955 317.656 89.7895 -526.87 PRESSAVG: 44264000 11.0314 -14.2435 28.7657 -14.2435 26.0744 -40.0454 28.7657 -40.0454 6.5156 GPRESSAVG: 44264000 11.4451 -12.8285 28.4877 -12.4139 26.9416 -39.1077 29.8297 -40.3501 5.41268 TIMING: 44264000 CPU: 15252.9, 0.00849294/step Wall: 15252.9, 0.00849294/step, 13.5321 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44264000 1877.7315 10397.9339 6889.4862 77.8658 -67667.0766 -767.9914 0.0000 0.0000 22025.6192 -27166.4314 311.3032 -49192.0506 -26986.5179 311.3303 -277.0260 -257.9498 309890.1798 14.5405 14.5998 PRESSURE: 44264500 74.4542 474.298 -75.8503 474.298 -277.853 -334.947 -75.8503 -334.947 -601.639 GPRESSURE: 44264500 -19.2954 423.055 -65.6147 486.624 -305.068 -99.8679 -23.4028 -225.076 -418.539 PRESSAVG: 44264500 -55.3171 47.671 58.2442 47.671 25.9979 -30.2218 58.2442 -30.2218 -10.205 GPRESSAVG: 44264500 -56.7118 48.7282 58.4226 48.9988 24.0602 -29.8453 60.6664 -29.1359 -8.42934 TIMING: 44264500 CPU: 15257.1, 0.00845425/step Wall: 15257.1, 0.00845425/step, 13.4693 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44264500 1843.5977 10423.9778 6901.4747 94.6454 -67581.3115 -802.9155 0.0000 0.0000 21950.3796 -27170.1518 310.2398 -49120.5314 -26995.1830 310.5953 -268.3459 -247.6340 310260.6239 -13.1747 -13.6937 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: 44265000 -250.766 -390.174 -175.097 -390.174 -453.822 -438.57 -175.097 -438.57 -599.848 GPRESSURE: 44265000 -155.212 -264.417 -275.761 -411.263 -547.611 -404.084 19.9481 -336.317 -553.03 PRESSAVG: 44265000 -131.993 -10.4517 -13.6217 -10.4517 76.8448 -65.1546 -13.6217 -65.1546 19.418 GPRESSAVG: 44265000 -130.998 -10.892 -12.9587 -11.0964 77.705 -65.0057 -14.7188 -66.8722 19.2096 TIMING: 44265000 CPU: 15261.4, 0.00853783/step Wall: 15261.4, 0.00853783/step, 13.6012 hours remaining, 3856.847656 MB of memory 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 1917.8206 10265.5772 6885.7198 82.0326 -67667.3775 -777.7089 0.0000 0.0000 21897.5002 -27396.4361 309.4924 -49293.9363 -27222.2151 310.5178 -434.8120 -418.6177 310235.4562 -11.9102 -11.3610 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44265000 PRESSURE: 44265500 -260.423 58.0548 60.7358 58.0548 -162.285 137.149 60.7358 137.149 -242.133 GPRESSURE: 44265500 -347.205 161.399 21.8401 58.9566 45.6135 260.287 122.801 216.282 -306.102 PRESSAVG: 44265500 -27.9623 -18.4809 30.4054 -18.4809 -3.28065 14.3397 30.4054 14.3397 14.981 GPRESSAVG: 44265500 -27.1335 -16.8024 31.8291 -18.4826 -4.2562 14.1678 29.1139 15.6503 15.3752 TIMING: 44265500 CPU: 15265.6, 0.00846733/step Wall: 15265.6, 0.00846733/step, 13.4878 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44265500 1820.0164 10448.3037 6855.7315 94.8928 -67779.0342 -854.1203 0.0000 0.0000 21983.7694 -27430.4407 310.7117 -49414.2101 -27255.9503 309.8310 -221.6139 -202.5646 309379.0947 -5.4206 -5.3381 LDB: ============= START OF LOAD BALANCING ============== 15267.6 LDB: ============== END OF LOAD BALANCING =============== 15267.6 LDB: =============== DONE WITH MIGRATION ================ 15267.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15267.9 LDB: Largest compute 145 load 0.042172 is 14.0% of average load 0.301502 LDB: Average compute 0.010307 is 3.4% of average load 0.301502 LDB: TIME 15267.9 LOAD: AVG 0.301502 MAX 0.325982 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15267.9 LOAD: AVG 0.301502 MAX 0.325982 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15267.9 LOAD: AVG 0.301502 MAX 0.318012 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15267.9 LDB: =============== DONE WITH MIGRATION ================ 15267.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44266000 -105.369 -162.359 -324.045 -162.359 366.918 42.204 -324.045 42.204 363.191 GPRESSURE: 44266000 -14.2484 -23.5151 -266.6 -202.341 325.578 149.102 -329.982 -132.835 414.506 PRESSAVG: 44266000 -28.1957 -8.74199 -6.22867 -8.74199 62.3152 46.1731 -6.22867 46.1731 -22.5042 GPRESSAVG: 44266000 -28.7944 -8.02998 -7.28963 -5.95955 60.7005 45.332 -5.87849 46.7721 -23.2642 TIMING: 44266000 CPU: 15269.8, 0.00847488/step Wall: 15269.8, 0.00847488/step, 13.4986 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44266000 1840.1653 10403.5202 6879.7518 93.7602 -68053.0344 -624.2768 0.0000 0.0000 21829.8446 -27630.2691 308.5362 -49460.1136 -27457.9679 309.9457 208.2469 241.9452 309565.0779 3.8718 2.8806 PRESSURE: 44266500 -327.234 -161.788 545.474 -161.788 -257.01 -329.763 545.474 -329.763 -12.0333 GPRESSURE: 44266500 -83.8694 -23.0956 507.671 -24.7274 -342.681 -316.189 373.954 -298.822 -97.979 PRESSAVG: 44266500 -33.2005 -26.9113 -7.13029 -26.9113 38.1826 -9.71514 -7.13029 -9.71514 23.5376 GPRESSAVG: 44266500 -32.668 -25.3343 -7.11915 -27.0713 36.6298 -9.11291 -6.21903 -10.3534 22.8475 TIMING: 44266500 CPU: 15274.1, 0.00849875/step Wall: 15274.1, 0.00849875/step, 13.5354 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44266500 1904.8694 10323.0183 6911.0802 84.7536 -68020.3705 -716.7258 0.0000 0.0000 21937.8830 -27575.4918 310.0632 -49513.3748 -27396.4037 309.4407 -198.7589 -174.8431 310290.3437 9.5066 8.9364 PRESSURE: 44267000 240.708 -18.9363 -285.897 -18.9363 -267.828 -152.07 -285.897 -152.07 423.768 GPRESSURE: 44267000 235.027 47.4236 -155.247 -157.811 -244.403 -38.8812 -161.864 -135.624 483.675 PRESSAVG: 44267000 8.47549 -19.4874 18.3121 -19.4874 -31.6368 49.4983 18.3121 49.4983 17.0913 GPRESSAVG: 44267000 6.64688 -19.8312 18.7619 -21.3587 -29.9826 50.3078 15.0803 52.1481 17.0817 TIMING: 44267000 CPU: 15278.3, 0.00847201/step Wall: 15278.3, 0.008472/step, 13.4917 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44267000 1831.0433 10338.0272 6908.1960 89.8389 -67954.0455 -540.2712 0.0000 0.0000 21881.5705 -27445.6408 309.2673 -49327.2113 -27276.3258 309.5430 132.2160 158.0995 310877.5958 -2.0233 -2.0847 LDB: ============= START OF LOAD BALANCING ============== 15281.1 LDB: ============== END OF LOAD BALANCING =============== 15281.1 LDB: =============== DONE WITH MIGRATION ================ 15281.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15281.5 LDB: Largest compute 1150 load 0.042753 is 14.3% of average load 0.299286 LDB: Average compute 0.010248 is 3.4% of average load 0.299286 LDB: TIME 15281.5 LOAD: AVG 0.299286 MAX 0.323622 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15281.5 LOAD: AVG 0.299286 MAX 0.323622 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15281.5 LOAD: AVG 0.299286 MAX 0.31528 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15281.5 LDB: =============== DONE WITH MIGRATION ================ 15281.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44267500 336.373 129.256 217.221 129.256 385.792 332.683 217.221 332.683 225.89 GPRESSURE: 44267500 411.663 274.011 285.669 198.89 467.105 300.831 -103.252 422.178 85.2207 PRESSAVG: 44267500 -0.117686 53.1766 20.4326 53.1766 53.5286 44.7453 20.4326 44.7453 9.05696 GPRESSAVG: 44267500 -0.772222 53.1239 20.0549 51.7448 54.898 46.4997 20.5192 42.0645 8.4592 TIMING: 44267500 CPU: 15282.6, 0.00850519/step Wall: 15282.6, 0.00850519/step, 13.5433 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44267500 1840.2827 10495.0500 6824.0741 83.3669 -67958.2977 -597.4532 0.0000 0.0000 21956.5380 -27356.4392 310.3269 -49312.9772 -27186.2069 309.9065 316.0182 321.3295 309135.9137 20.8226 20.8617 PRESSURE: 44268000 -496.278 352.828 -407.29 352.828 -394.529 138.712 -407.29 138.712 -395.319 GPRESSURE: 44268000 -370.784 393.907 -362.449 333.039 -538.397 259.969 -342.675 211.788 -336.317 PRESSAVG: 44268000 66.7543 -18.054 43.161 -18.054 -58.1046 37.3094 43.161 37.3094 -27.2427 GPRESSAVG: 44268000 66.6471 -18.3806 43.1247 -16.1965 -58.0387 36.8296 44.5962 38.2738 -27.0501 TIMING: 44268000 CPU: 15286.8, 0.00847833/step Wall: 15286.8, 0.00847833/step, 13.4994 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44268000 1902.9510 10501.9161 6875.9644 75.2139 -67809.3498 -664.4793 0.0000 0.0000 22012.7812 -27105.0025 311.1218 -49117.7837 -26938.5363 312.0289 -428.7085 -415.1661 311101.6105 -6.1977 -6.1473 PRESSURE: 44268500 199.876 2.66836 -44.9398 2.66836 -760.236 311.597 -44.9398 311.597 634.824 GPRESSURE: 44268500 175.525 -46.1226 -0.8272 111.621 -714.485 150.658 -139.21 318.486 683.121 PRESSAVG: 44268500 10.5517 -6.53993 23.9365 -6.53993 -30.9347 -18.0955 23.9365 -18.0955 -21.0952 GPRESSAVG: 44268500 9.4742 -6.28572 24.7685 -7.56829 -31.9792 -19.8305 23.3883 -19.005 -22.3228 TIMING: 44268500 CPU: 15291, 0.00843168/step Wall: 15291, 0.00843168/step, 13.4239 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44268500 1858.7780 10432.9518 6872.2519 85.2703 -68071.9475 -473.3016 0.0000 0.0000 21659.9069 -27636.0901 306.1344 -49295.9970 -27463.2412 310.0067 24.8214 48.0536 312113.0503 -13.8261 -14.9426 LDB: ============= START OF LOAD BALANCING ============== 15294.7 LDB: ============== END OF LOAD BALANCING =============== 15294.7 LDB: =============== DONE WITH MIGRATION ================ 15294.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15295 LDB: Largest compute 2961 load 0.040393 is 13.4% of average load 0.300734 LDB: Average compute 0.010260 is 3.4% of average load 0.300734 LDB: TIME 15295 LOAD: AVG 0.300734 MAX 0.326962 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15295 LOAD: AVG 0.300734 MAX 0.326962 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15295 LOAD: AVG 0.300734 MAX 0.317035 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15295 LDB: =============== DONE WITH MIGRATION ================ 15295 Info: useSync: 1 useProxySync: 0 PRESSURE: 44269000 180.118 11.3749 57.3645 11.3749 186.703 59.9506 57.3645 59.9506 -259.349 GPRESSURE: 44269000 133.231 79.955 151.134 60.3424 308.524 86.2854 50.283 48.2142 -261.292 PRESSAVG: 44269000 42.6342 -50.304 -76.5644 -50.304 -14.798 -24.8822 -76.5644 -24.8822 11.8623 GPRESSAVG: 44269000 40.9735 -50.1562 -75.6295 -47.2719 -13.3653 -24.9001 -77.2956 -25.3984 12.3541 TIMING: 44269000 CPU: 15295.3, 0.00849995/step Wall: 15295.3, 0.00849995/step, 13.5314 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44269000 1869.0772 10383.5856 6851.2157 93.5863 -67693.9209 -762.9907 0.0000 0.0000 21716.9680 -27542.4787 306.9408 -49259.4467 -27372.7466 308.8642 35.8239 60.1546 310754.7082 13.2328 13.3208 PRESSURE: 44269500 -384.07 -11.139 232.35 -11.139 199.237 30.2084 232.35 30.2084 -234.521 GPRESSURE: 44269500 -259.549 13.5076 61.7118 -48.4789 154.895 95.3145 204.348 74.3338 -225.55 PRESSAVG: 44269500 -61.87 -14.6426 54.6377 -14.6426 41.9617 28.4481 54.6377 28.4481 24.0851 GPRESSAVG: 44269500 -61.97 -13.5919 55.3671 -13.7565 40.8452 29.2115 53.0872 29.1428 25.9749 TIMING: 44269500 CPU: 15299.5, 0.00849681/step Wall: 15299.5, 0.00849681/step, 13.5253 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44269500 1895.6389 10347.4193 6852.6816 82.0046 -67854.3208 -727.1261 0.0000 0.0000 21886.1276 -27517.5749 309.3317 -49403.7025 -27337.5594 309.6178 -139.7849 -110.0681 310455.1243 1.3923 1.6167 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 206.009 -318.35 -328.851 -318.35 84.6579 127.562 -328.851 127.562 352.306 GPRESSURE: 44270000 219.823 -295.993 -227.928 -216.175 132.885 -123.311 -61.7819 78.4706 326.977 PRESSAVG: 44270000 -26.3831 8.31437 46.1155 8.31437 1.88583 -22.0585 46.1155 -22.0585 -17.3798 GPRESSAVG: 44270000 -25.6048 8.17786 47.6033 8.71564 4.25122 -20.2545 46.551 -25.4275 -17.332 TIMING: 44270000 CPU: 15303.8, 0.00853507/step Wall: 15303.8, 0.00853507/step, 13.585 hours remaining, 3856.847656 MB of memory 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 1834.5816 10302.1407 6908.7456 93.2410 -67839.9128 -518.8971 0.0000 0.0000 21845.9521 -27374.1489 308.7639 -49220.1011 -27204.7541 308.8730 214.3243 226.5619 309370.1683 -13.9590 -12.8952 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44270000 LDB: ============= START OF LOAD BALANCING ============== 15308.3 LDB: ============== END OF LOAD BALANCING =============== 15308.3 LDB: =============== DONE WITH MIGRATION ================ 15308.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15308.6 LDB: Largest compute 98 load 0.042366 is 14.1% of average load 0.301281 LDB: Average compute 0.010259 is 3.4% of average load 0.301281 LDB: TIME 15308.6 LOAD: AVG 0.301281 MAX 0.324683 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15308.6 LOAD: AVG 0.301281 MAX 0.324683 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15308.6 LOAD: AVG 0.301281 MAX 0.317842 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15308.6 LDB: =============== DONE WITH MIGRATION ================ 15308.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44270500 118.985 237.507 -295.164 237.507 -239.79 114.808 -295.164 114.808 -118.191 GPRESSURE: 44270500 217.593 188.735 -164.36 85.0853 -318.505 40.6801 -308.744 -117.257 -101.706 PRESSAVG: 44270500 28.3775 21.2782 55.4805 21.2782 -115.728 3.24741 55.4805 3.24741 -1.47634 GPRESSAVG: 44270500 27.6002 25.0787 54.9928 21.7842 -117.512 1.75309 53.5054 1.54463 -1.71141 TIMING: 44270500 CPU: 15308, 0.00845006/step Wall: 15308, 0.00845006/step, 13.4485 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44270500 1846.4671 10377.0759 6848.3126 84.1432 -67637.4960 -716.3701 0.0000 0.0000 21957.4393 -27240.4281 310.3396 -49197.8673 -27064.8611 310.1679 -79.6653 -67.5393 310512.7212 -29.6088 -30.5409 PRESSURE: 44271000 139.848 54.3056 -108.325 54.3056 -465.564 1.6044 -108.325 1.6044 -56.5206 GPRESSURE: 44271000 144.14 93.0464 -108.325 54.7629 -512.832 39.5578 100.466 -220.401 17.0358 PRESSAVG: 44271000 46.4648 39.0015 32.903 39.0015 -56.3321 -47.8191 32.903 -47.8191 13.0334 GPRESSAVG: 44271000 46.4728 38.638 33.9459 38.3009 -55.1076 -46.1502 33.9908 -47.3235 12.0256 TIMING: 44271000 CPU: 15312.2, 0.0084175/step Wall: 15312.2, 0.0084175/step, 13.3955 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44271000 1812.9200 10363.1791 6827.2504 85.1044 -67664.6849 -873.4991 0.0000 0.0000 21858.1499 -27591.5802 308.9363 -49449.7301 -27418.9851 308.9262 -127.4122 -117.2187 311040.5773 1.0554 1.1303 PRESSURE: 44271500 -357.573 37.1402 116.51 37.1402 -411.061 -75.6253 116.51 -75.6253 -231.48 GPRESSURE: 44271500 -342.187 193.715 186.198 160.461 -248.963 -24.5464 -75.7793 -22.2664 -215.161 PRESSAVG: 44271500 4.5295 -50.9447 17.5425 -50.9447 -67.3796 -68.9149 17.5425 -68.9149 -9.40416 GPRESSAVG: 44271500 5.63959 -50.1344 16.212 -50.2929 -64.7451 -69.4243 16.1248 -71.0152 -9.80146 TIMING: 44271500 CPU: 15316.4, 0.0084351/step Wall: 15316.4, 0.00843511/step, 13.4224 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44271500 1939.4222 10417.3536 6852.7634 82.1355 -68016.1287 -503.7943 0.0000 0.0000 21625.2853 -27602.9631 305.6450 -49228.2484 -27434.9525 308.7563 -333.3709 -268.7702 310399.1759 -24.0847 -22.9690 LDB: ============= START OF LOAD BALANCING ============== 15321.8 LDB: ============== END OF LOAD BALANCING =============== 15321.8 LDB: =============== DONE WITH MIGRATION ================ 15321.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15322.2 LDB: Largest compute 89 load 0.040796 is 13.5% of average load 0.301634 LDB: Average compute 0.010290 is 3.4% of average load 0.301634 LDB: TIME 15322.2 LOAD: AVG 0.301634 MAX 0.329385 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15322.2 LOAD: AVG 0.301634 MAX 0.329385 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15322.2 LOAD: AVG 0.301634 MAX 0.318066 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15322.2 LDB: =============== DONE WITH MIGRATION ================ 15322.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44272000 -183.825 -180.469 -89.5497 -180.469 122.936 277.526 -89.5497 277.526 354.161 GPRESSURE: 44272000 -29.4535 -32.4036 -286.867 -121.776 206.231 320.995 195.678 244.452 230.547 PRESSAVG: 44272000 15.4778 33.9965 84.1468 33.9965 -21.9451 53.5724 84.1468 53.5724 -14.4499 GPRESSAVG: 44272000 15.6588 32.7642 83.3388 34.1009 -22.0725 53.4129 87.0598 55.7354 -13.3428 TIMING: 44272000 CPU: 15320.7, 0.00853616/step Wall: 15320.7, 0.00853616/step, 13.582 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44272000 1898.7726 10322.8131 6804.6750 80.3811 -68047.1741 -702.4075 0.0000 0.0000 21880.8475 -27762.0924 309.2571 -49642.9399 -27593.4058 308.9527 97.7575 135.7749 308993.3969 -6.9724 -6.5855 PRESSURE: 44272500 -364.331 -345.064 -185.336 -345.064 10.748 -124.497 -185.336 -124.497 259.903 GPRESSURE: 44272500 -341.782 -403.443 -173.647 -169.709 108.067 57.6688 -249.657 -86.5938 166.603 PRESSAVG: 44272500 -7.12716 -8.46455 44.9761 -8.46455 5.0733 53.9824 44.9761 53.9824 -43.5622 GPRESSAVG: 44272500 -5.8544 -8.47131 44.1711 -7.88336 4.06632 54.016 44.9144 54.6537 -44.2674 TIMING: 44272500 CPU: 15325, 0.0085633/step Wall: 15325, 0.0085633/step, 13.624 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44272500 1802.3559 10501.8503 6861.0662 66.7880 -67876.1822 -704.8616 0.0000 0.0000 21887.6347 -27461.3486 309.3530 -49348.9833 -27291.9783 308.5925 -31.2267 -22.3708 309896.8769 -15.2054 -15.3518 PRESSURE: 44273000 -269.485 -508.318 244.12 -508.318 -503.311 -50.5412 244.12 -50.5412 -59.3431 GPRESSURE: 44273000 -280.393 -460.713 155.215 -249.618 -409.711 -147.072 380.985 -157.133 -115.875 PRESSAVG: 44273000 -30.2649 -41.9309 40.888 -41.9309 45.9253 -8.88976 40.888 -8.88976 -5.70413 GPRESSAVG: 44273000 -32.2014 -40.007 39.5843 -43.3947 48.5647 -9.25741 43.5951 -8.62014 -6.38335 TIMING: 44273000 CPU: 15329.2, 0.00850171/step Wall: 15329.2, 0.00850171/step, 13.5248 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44273000 1880.1082 10354.5739 6906.4065 77.3913 -67852.6418 -735.0224 0.0000 0.0000 21944.3152 -27424.8692 310.1541 -49369.1844 -27242.2337 309.5988 -277.3796 -268.6599 310792.4441 3.3188 3.3267 PRESSURE: 44273500 -17.4399 37.0738 -54.8814 37.0738 -100.061 126.319 -54.8814 126.319 -638.863 GPRESSURE: 44273500 -46.6801 11.1792 -50.9412 30.13 11.2639 123.403 -248.633 109.081 -675.518 PRESSAVG: 44273500 -14.8726 -92.1855 6.22926 -92.1855 51.1782 4.36744 6.22926 4.36744 25.8702 GPRESSAVG: 44273500 -16.8834 -92.22 6.26844 -93.1228 50.5722 4.16317 9.6718 4.89712 27.0927 TIMING: 44273500 CPU: 15333.5, 0.00851321/step Wall: 15333.5, 0.00851321/step, 13.5419 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44273500 1937.9850 10413.7785 6842.3289 77.0624 -67975.2357 -639.1421 0.0000 0.0000 21974.1188 -27369.1042 310.5753 -49343.2231 -27202.2013 311.1318 -252.1211 -236.9781 309461.7960 20.7253 20.2605 LDB: ============= START OF LOAD BALANCING ============== 15335.5 LDB: ============== END OF LOAD BALANCING =============== 15335.5 LDB: =============== DONE WITH MIGRATION ================ 15335.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15335.8 LDB: Largest compute 2961 load 0.042301 is 14.0% of average load 0.301756 LDB: Average compute 0.010284 is 3.4% of average load 0.301756 LDB: TIME 15335.8 LOAD: AVG 0.301756 MAX 0.329898 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15335.8 LOAD: AVG 0.301756 MAX 0.329898 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15335.8 LOAD: AVG 0.301756 MAX 0.318197 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15335.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15335.8 PRESSURE: 44274000 -107.315 324.474 381.33 324.474 -45.0078 158.55 381.33 158.55 -458.794 GPRESSURE: 44274000 107.691 135.692 384.615 382.629 -211.242 222.624 277.255 151.361 -468.25 PRESSAVG: 44274000 5.9002 3.46957 53.5666 3.46957 8.13095 38.1157 53.5666 38.1157 19.5863 GPRESSAVG: 44274000 6.46571 2.60999 54.2994 4.02113 6.62599 39.3058 52.174 38.4595 19.0289 TIMING: 44274000 CPU: 15337.8, 0.00852/step Wall: 15337.8, 0.00852001/step, 13.5515 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44274000 1954.9892 10526.8633 6854.3304 73.2194 -68157.5981 -476.3024 0.0000 0.0000 21895.9267 -27328.5715 309.4702 -49224.4982 -27157.0684 310.9055 -203.7057 -190.6002 311782.6713 11.2058 10.7069 PRESSURE: 44274500 -410.531 120.373 145.385 120.373 84.0764 -76.6694 145.385 -76.6694 -213.569 GPRESSURE: 44274500 -280.913 194.824 14.2308 351.468 17.7093 -206.335 -74.7696 -131.537 -316.607 PRESSAVG: 44274500 -39.7102 -10.1095 34.9219 -10.1095 29.2453 27.3827 34.9219 27.3827 -12.3039 GPRESSAVG: 44274500 -39.6154 -9.98254 31.7618 -11.2032 29.1063 25.8835 34.0996 25.8314 -13.1617 TIMING: 44274500 CPU: 15342, 0.00846115/step Wall: 15342, 0.00846115/step, 13.4568 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44274500 1881.6957 10361.5217 6849.2357 81.0529 -67795.5934 -616.6359 0.0000 0.0000 21952.1333 -27286.5901 310.2646 -49238.7234 -27114.3332 310.6255 -180.0081 -193.2701 311212.5337 -7.5896 -7.8903 PRESSURE: 44275000 381.714 -184.514 37.9261 -184.514 147.294 -207.882 37.9261 -207.882 -61.0435 GPRESSURE: 44275000 439.757 -25.8667 102.102 50.1584 118.006 -77.7539 55.0594 -164.059 -38.7374 PRESSAVG: 44275000 10.8568 -9.17857 -22.5012 -9.17857 -23.5514 -50.6352 -22.5012 -50.6352 36.8485 GPRESSAVG: 44275000 11.113 -9.44646 -23.6321 -8.29233 -24.3969 -50.6718 -20.2137 -51.0963 36.8229 TIMING: 44275000 CPU: 15346.3, 0.0085396/step Wall: 15346.3, 0.0085396/step, 13.5803 hours remaining, 3856.847656 MB of memory 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 1922.1274 10430.3474 6877.4270 89.7694 -67940.4830 -426.4837 0.0000 0.0000 21931.1005 -27116.1949 309.9673 -49047.2954 -26940.4779 310.9987 155.9882 173.0084 310878.7450 8.0513 7.8463 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 LDB: ============= START OF LOAD BALANCING ============== 15349.1 LDB: ============== END OF LOAD BALANCING =============== 15349.1 LDB: =============== DONE WITH MIGRATION ================ 15349.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15349.4 LDB: Largest compute 2891 load 0.041025 is 13.7% of average load 0.300203 LDB: Average compute 0.010246 is 3.4% of average load 0.300203 LDB: TIME 15349.4 LOAD: AVG 0.300203 MAX 0.333125 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15349.5 LOAD: AVG 0.300203 MAX 0.333125 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15349.5 LOAD: AVG 0.300203 MAX 0.316664 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15349.5 LDB: =============== DONE WITH MIGRATION ================ 15349.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44275500 -51.526 389.41 48.667 389.41 358.314 -437.084 48.667 -437.084 -605.367 GPRESSURE: 44275500 -149.495 271.952 89.4567 164.573 483.79 -389.381 5.39764 -381.053 -591.851 PRESSAVG: 44275500 9.24308 -26.4341 51.6222 -26.4341 -47.6274 -21.4788 51.6222 -21.4788 -51.694 GPRESSAVG: 44275500 9.00744 -25.4378 52.3995 -26.843 -47.2983 -22.1234 50.1731 -19.4168 -48.7885 TIMING: 44275500 CPU: 15350.5, 0.00854672/step Wall: 15350.5, 0.00854672/step, 13.5905 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44275500 1918.4596 10315.6306 6861.2416 87.8373 -67922.5192 -691.2523 0.0000 0.0000 22107.1489 -27323.4535 312.4555 -49430.6024 -27151.2959 310.6789 -99.5262 -85.8520 311511.7288 -30.0261 -29.0265 PRESSURE: 44276000 -136.615 -474.168 -269.289 -474.168 25.6931 248.79 -269.289 248.79 341.635 GPRESSURE: 44276000 -100.813 -548.11 -131.321 -432.803 17.1693 285.669 -411.613 0.043225 398.696 PRESSAVG: 44276000 25.7955 -10.9341 3.64573 -10.9341 -38.9756 35.4488 3.64573 35.4488 38.5131 GPRESSAVG: 44276000 27.6537 -10.6548 3.50379 -10.3917 -38.9851 36.2263 3.54452 31.6967 40.0406 TIMING: 44276000 CPU: 15354.8, 0.0085227/step Wall: 15354.8, 0.0085227/step, 13.5511 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44276000 1902.0332 10284.6977 6857.2069 78.8520 -67509.7152 -886.9164 0.0000 0.0000 21965.8599 -27307.9819 310.4586 -49273.8418 -27140.5441 310.1550 76.9042 105.0175 309714.4545 8.4443 9.5697 PRESSURE: 44276500 -493.472 77.4949 -99.5223 77.4949 -478.346 -153.079 -99.5223 -153.079 524.689 GPRESSURE: 44276500 -429.37 44.135 -59.5689 -45.2861 -432.623 -1.64366 -64.5879 -104.387 430.384 PRESSAVG: 44276500 50.6048 -25.9113 13.6429 -25.9113 -11.9775 8.39954 13.6429 8.39954 5.16163 GPRESSAVG: 44276500 50.8978 -25.8777 12.5716 -26.75 -12.7792 10.1729 14.5808 9.89893 4.16863 TIMING: 44276500 CPU: 15359.1, 0.00851344/step Wall: 15359.1, 0.00851344/step, 13.5352 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44276500 1909.4842 10414.4527 6884.5219 73.6356 -67687.2578 -796.2541 0.0000 0.0000 21951.0082 -27250.4093 310.2487 -49201.4174 -27076.0113 310.7810 -149.0432 -143.8698 311195.9961 14.5963 14.0958 LDB: ============= START OF LOAD BALANCING ============== 15362.7 LDB: ============== END OF LOAD BALANCING =============== 15362.7 LDB: =============== DONE WITH MIGRATION ================ 15362.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15363.1 LDB: Largest compute 3195 load 0.043087 is 14.3% of average load 0.301104 LDB: Average compute 0.010259 is 3.4% of average load 0.301104 LDB: TIME 15363.1 LOAD: AVG 0.301104 MAX 0.322098 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15363.1 LOAD: AVG 0.301104 MAX 0.322098 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15363.1 LOAD: AVG 0.301104 MAX 0.317631 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15363.1 LDB: =============== DONE WITH MIGRATION ================ 15363.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44277000 1045.89 -92.5628 342.757 -92.5628 -180.11 -149.372 342.757 -149.372 -263.225 GPRESSURE: 44277000 978.991 109.978 504.42 15.8333 -86.575 -221.612 213.124 117.464 -193.44 PRESSAVG: 44277000 15.9747 -25.3447 8.23252 -25.3447 -8.58495 59.7016 8.23252 59.7016 -10.2271 GPRESSAVG: 44277000 14.993 -22.3359 7.7837 -26.207 -10.4579 58.5715 9.51169 58.6279 -8.67959 TIMING: 44277000 CPU: 15363.3, 0.0085187/step Wall: 15363.3, 0.0085187/step, 13.5424 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44277000 1893.5004 10359.9886 6810.7897 80.8856 -68013.6649 -545.4183 0.0000 0.0000 22031.2569 -27382.6619 311.3829 -49413.9188 -27215.5667 310.2522 200.8517 232.9922 310510.0970 -0.9458 -1.3815 PRESSURE: 44277500 -435.884 222.224 136.864 222.224 -457.147 -207.881 136.864 -207.881 -374.66 GPRESSURE: 44277500 -316.5 44.1643 161.56 255.526 -422.303 -246.199 175.517 -213.747 -474.997 PRESSAVG: 44277500 102.937 53.1571 26.0555 53.1571 -36.1178 30.8179 26.0555 30.8179 41.7031 GPRESSAVG: 44277500 103.374 53.1719 25.9575 53.4614 -35.2471 29.4602 24.9076 29.817 42.454 TIMING: 44277500 CPU: 15367.6, 0.00848609/step Wall: 15367.6, 0.00848609/step, 13.4893 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44277500 1881.4113 10282.8951 6896.6047 81.9841 -67827.1895 -642.0612 0.0000 0.0000 21871.8211 -27454.5344 309.1295 -49326.3555 -27279.0569 309.7953 -422.5638 -404.6001 311307.9345 36.1742 36.8604 PRESSURE: 44278000 -124.106 -28.0098 -177.274 -28.0098 -96.5931 -146.123 -177.274 -146.123 132.913 GPRESSURE: 44278000 -73.1747 -91.522 -292.511 -220.419 50.5497 41.1234 -18.5362 -153.227 4.61494 PRESSAVG: 44278000 -63.3397 -17.8129 5.09872 -17.8129 59.1199 -7.7891 5.09872 -7.7891 9.94754 GPRESSAVG: 44278000 -64.1097 -16.8121 3.63661 -20.0828 58.7426 -8.07296 6.63561 -7.50874 9.58981 TIMING: 44278000 CPU: 15371.8, 0.00847583/step Wall: 15371.8, 0.00847583/step, 13.4719 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44278000 1862.8365 10262.4976 6891.7398 86.5067 -67720.4430 -716.1904 0.0000 0.0000 21946.8940 -27386.1588 310.1906 -49333.0528 -27209.7163 309.2824 -29.2620 -6.0033 311964.9512 1.9092 1.4076 LDB: ============= START OF LOAD BALANCING ============== 15376.3 LDB: ============== END OF LOAD BALANCING =============== 15376.3 LDB: =============== DONE WITH MIGRATION ================ 15376.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15376.7 LDB: Largest compute 1480 load 0.039982 is 13.3% of average load 0.299800 LDB: Average compute 0.010221 is 3.4% of average load 0.299800 LDB: TIME 15376.7 LOAD: AVG 0.2998 MAX 0.331241 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15376.7 LOAD: AVG 0.2998 MAX 0.331241 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15376.7 LOAD: AVG 0.2998 MAX 0.315926 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15376.7 LDB: =============== DONE WITH MIGRATION ================ 15376.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44278500 -45.3223 -50.6602 -199.774 -50.6602 -622.515 180.896 -199.774 180.896 24.5573 GPRESSURE: 44278500 -222.512 -36.4311 -245.295 57.534 -349.204 177.025 -100.292 139.331 -0.334943 PRESSAVG: 44278500 -49.8475 -15.377 13.7221 -15.377 15.5639 -40.3297 13.7221 -40.3297 -6.50418 GPRESSAVG: 44278500 -51.4883 -14.7528 12.6526 -16.4 16.3948 -39.203 11.7783 -40.9104 -6.2422 TIMING: 44278500 CPU: 15376.1, 0.00852473/step Wall: 15376.1, 0.00852474/step, 13.5484 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44278500 1881.3936 10412.8176 6842.2127 83.7885 -67783.5267 -651.9005 0.0000 0.0000 21933.0489 -27282.1659 309.9949 -49215.2148 -27113.4196 310.4389 -214.4268 -190.6836 312522.3567 -13.5959 -13.7786 PRESSURE: 44279000 -524.626 29.3008 361.01 29.3008 -717.602 -228.818 361.01 -228.818 -231.339 GPRESSURE: 44279000 -550.28 13.5612 240.619 127.952 -604.267 -205.549 298.984 -337.395 -285.013 PRESSAVG: 44279000 -1.83671 -2.00322 18.0043 -2.00322 9.87273 0.649351 18.0043 0.649351 32.2544 GPRESSAVG: 44279000 -1.26783 -3.56886 19.9964 0.223944 7.88917 -0.509848 16.3261 2.20881 33.6263 TIMING: 44279000 CPU: 15380.3, 0.0085213/step Wall: 15380.3, 0.0085213/step, 13.5418 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44279000 1852.4244 10341.2099 6834.4365 87.0923 -67494.8163 -792.0428 0.0000 0.0000 21808.6087 -27363.0873 308.2361 -49171.6960 -27191.3979 310.4819 -491.1891 -479.8534 311697.1570 13.4301 13.4159 PRESSURE: 44279500 -635.302 -321.762 146.635 -321.762 336.504 -261.232 146.635 -261.232 -332.66 GPRESSURE: 44279500 -540.077 -153.954 136.069 -218.991 287.912 -154.044 146.378 -197.695 -266.754 PRESSAVG: 44279500 -38.9621 -27.0588 63.0658 -27.0588 -32.1241 -9.21977 63.0658 -9.21977 -0.299652 GPRESSAVG: 44279500 -37.68 -26.7655 64.0281 -28.8696 -33.1628 -8.67832 62.7404 -11.103 0.659039 TIMING: 44279500 CPU: 15384.5, 0.00846699/step Wall: 15384.5, 0.00846699/step, 13.4543 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44279500 1877.2482 10244.9656 6875.0747 89.1093 -67635.4028 -779.0484 0.0000 0.0000 22085.4911 -27242.5624 312.1494 -49328.0535 -27063.8350 309.5774 -210.4862 -172.9732 311193.6112 -23.7953 -23.3946 LDB: ============= START OF LOAD BALANCING ============== 15389.9 LDB: ============== END OF LOAD BALANCING =============== 15389.9 LDB: =============== DONE WITH MIGRATION ================ 15389.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15390.3 LDB: Largest compute 1480 load 0.044786 is 14.9% of average load 0.300060 LDB: Average compute 0.010227 is 3.4% of average load 0.300060 LDB: TIME 15390.3 LOAD: AVG 0.30006 MAX 0.327802 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15390.3 LOAD: AVG 0.30006 MAX 0.327802 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15390.3 LOAD: AVG 0.30006 MAX 0.316199 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15390.3 LDB: =============== DONE WITH MIGRATION ================ 15390.3 Info: useSync: 1 useProxySync: 0 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: 44280000 286.465 -44.1048 -32.4285 -44.1048 -765.249 -195.24 -32.4285 -195.24 -202.941 GPRESSURE: 44280000 69.9138 -58.8347 -198.561 -6.9935 -460.588 -164.769 29.3174 -27.4729 -228.232 PRESSAVG: 44280000 -18.4747 -48.2606 4.85168 -48.2606 27.9349 0.701463 4.85168 0.701463 -3.27907 GPRESSAVG: 44280000 -16.6442 -49.5237 5.20151 -47.9846 28.8023 0.566665 1.88663 1.65456 -2.7893 TIMING: 44280000 CPU: 15388.8, 0.00857319/step Wall: 15388.8, 0.00857319/step, 13.6218 hours remaining, 3856.847656 MB of memory 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 1861.1966 10464.1383 6853.2441 79.7192 -67691.9910 -667.1905 0.0000 0.0000 22082.0006 -27018.8827 312.1001 -49100.8833 -26854.3320 310.9950 -227.2414 -206.3021 311944.1704 2.0604 3.1230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44280000 PRESSURE: 44280500 -33.3813 187.653 161.938 187.653 208.787 -270.334 161.938 -270.334 492.548 GPRESSURE: 44280500 29.6705 77.9137 -35.481 255.747 357.275 -154.603 47.4745 -183.463 370.004 PRESSAVG: 44280500 37.0129 -96.1751 -50.7587 -96.1751 19.536 65.2329 -50.7587 65.2329 9.16414 GPRESSAVG: 44280500 36.8715 -97.7921 -50.4555 -95.2918 20.4592 63.6216 -52.8081 66.9348 10.1962 TIMING: 44280500 CPU: 15393.1, 0.00844615/step Wall: 15393.1, 0.00844615/step, 13.4188 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44280500 1911.7344 10522.8752 6855.3799 86.9729 -67666.1893 -607.5068 0.0000 0.0000 22049.3531 -26847.3806 311.6387 -48896.7337 -26688.6440 312.1615 222.6513 252.3167 310848.5892 21.9044 22.5090 PRESSURE: 44281000 542.589 -32.4788 293.731 -32.4788 -29.9634 -127.661 293.731 -127.661 112.566 GPRESSURE: 44281000 493.891 -49.3507 287.306 -30.5754 -45.7287 -84.2839 104.274 -240.876 159.682 PRESSAVG: 44281000 26.902 -78.5953 22.7625 -78.5953 -57.5457 -17.6764 22.7625 -17.6764 12.4381 GPRESSAVG: 44281000 26.3559 -80.321 21.6383 -81.2525 -58.2331 -16.4898 22.303 -18.4723 14.889 TIMING: 44281000 CPU: 15397.3, 0.00852451/step Wall: 15397.3, 0.00852451/step, 13.5421 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44281000 1889.8575 10391.9911 6883.3128 74.3648 -67770.9739 -531.6575 0.0000 0.0000 22155.5864 -26907.5188 313.1401 -49063.1052 -26739.5235 312.3881 208.3972 202.6146 311353.8840 -6.0685 -5.6627 PRESSURE: 44281500 459.495 -217.624 -296.755 -217.624 418.345 -19.8442 -296.755 -19.8442 301.274 GPRESSURE: 44281500 463.075 -59.8238 -266.825 -228.596 528.657 33.3059 -325.604 -151.648 277.956 PRESSAVG: 44281500 10.9955 -71.2827 6.35166 -71.2827 6.75671 -21.1841 6.35166 -21.1841 -1.8155 GPRESSAVG: 44281500 10.278 -71.2849 6.00413 -72.5918 5.75379 -21.2488 7.78259 -20.321 -3.22327 TIMING: 44281500 CPU: 15401.6, 0.0085388/step Wall: 15401.6, 0.0085388/step, 13.5636 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44281500 1796.3059 10301.3561 6824.5322 76.2598 -67790.6841 -661.4821 0.0000 0.0000 22181.3022 -27272.4099 313.5036 -49453.7121 -27100.0766 311.5925 393.0381 423.2293 310314.1292 5.3122 4.2695 LDB: ============= START OF LOAD BALANCING ============== 15403.6 LDB: ============== END OF LOAD BALANCING =============== 15403.6 LDB: =============== DONE WITH MIGRATION ================ 15403.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15403.9 LDB: Largest compute 140 load 0.042617 is 14.1% of average load 0.301909 LDB: Average compute 0.010255 is 3.4% of average load 0.301909 LDB: TIME 15403.9 LOAD: AVG 0.301909 MAX 0.329117 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15403.9 LOAD: AVG 0.301909 MAX 0.329117 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15403.9 LOAD: AVG 0.301909 MAX 0.318395 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15403.9 LDB: =============== DONE WITH MIGRATION ================ 15403.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44282000 -462.847 91.736 -91.3991 91.736 -707.49 -17.241 -91.3991 -17.241 -54.6974 GPRESSURE: 44282000 -488.618 41.9607 -31.211 91.5628 -532.822 -7.42352 -295.097 -0.0184975 -178.787 PRESSAVG: 44282000 -1.26407 -95.7353 0.922011 -95.7353 -18.7329 2.2088 0.922011 2.2088 7.62767 GPRESSAVG: 44282000 -1.95946 -96.0289 0.0886003 -94.0135 -18.3048 2.9009 2.02386 0.30659 9.67829 TIMING: 44282000 CPU: 15405.9, 0.00853543/step Wall: 15405.9, 0.00853542/step, 13.5571 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44282000 1877.5734 10330.0652 6896.9233 91.2134 -67375.3314 -834.6927 0.0000 0.0000 21936.4201 -27077.8288 310.0425 -49014.2489 -26900.3837 310.8738 -408.3447 -400.0757 312550.5278 -4.1231 -3.5287 PRESSURE: 44282500 -8.54712 -123.925 104.18 -123.925 776.32 -79.458 104.18 -79.458 -387.752 GPRESSURE: 44282500 -6.80305 80.9037 -4.83695 -351.25 623.258 -103.118 93.4294 -0.843706 -249.05 PRESSAVG: 44282500 50.3755 -51.2516 -39.1573 -51.2516 -46.3864 -9.23806 -39.1573 -9.23806 36.3362 GPRESSAVG: 44282500 49.0426 -51.3485 -39.6453 -50.6918 -47.2127 -9.6872 -39.1152 -6.21752 35.2616 TIMING: 44282500 CPU: 15410.1, 0.0084982/step Wall: 15410.1, 0.0084982/step, 13.4968 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44282500 1913.4509 10371.1485 6855.5181 83.3804 -67692.4400 -632.0063 0.0000 0.0000 21956.3838 -27144.5647 310.3247 -49100.9485 -26968.9820 310.2312 126.6736 122.4685 312079.3426 13.4418 12.3638 PRESSURE: 44283000 -579.929 -113.04 231.06 -113.04 -525.352 -90.1537 231.06 -90.1537 -337.249 GPRESSURE: 44283000 -550.647 -48.2805 466.357 -88.8263 -318.084 164.228 -18.9467 53.2904 -446.57 PRESSAVG: 44283000 -59.7458 -86.4642 -9.83158 -86.4642 -0.728087 -9.27295 -9.83158 -9.27295 23.8979 GPRESSAVG: 44283000 -57.729 -87.733 -8.94007 -85.2915 1.45847 -7.49877 -8.23576 -9.44749 21.7438 TIMING: 44283000 CPU: 15414.3, 0.00844481/step Wall: 15414.3, 0.00844481/step, 13.4108 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44283000 1906.9152 10171.4037 6870.4076 85.8869 -67393.3003 -821.7903 0.0000 0.0000 22011.6253 -27168.8519 311.1054 -49180.4772 -26982.4989 311.6227 -480.8431 -438.4338 311843.2994 -12.1920 -11.5089 LDB: ============= START OF LOAD BALANCING ============== 15417.1 LDB: ============== END OF LOAD BALANCING =============== 15417.1 LDB: =============== DONE WITH MIGRATION ================ 15417.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15417.5 LDB: Largest compute 1414 load 0.041489 is 13.8% of average load 0.300326 LDB: Average compute 0.010259 is 3.4% of average load 0.300326 LDB: TIME 15417.5 LOAD: AVG 0.300326 MAX 0.329194 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15417.5 LOAD: AVG 0.300326 MAX 0.329194 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15417.5 LOAD: AVG 0.300326 MAX 0.315671 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15417.5 LDB: =============== DONE WITH MIGRATION ================ 15417.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44283500 276.329 70.9214 285.123 70.9214 136.379 55.9949 285.123 55.9949 84.9206 GPRESSURE: 44283500 528.665 61.6838 223.658 151.043 210.811 68.6691 331.317 65.3025 -98.7549 PRESSAVG: 44283500 59.6618 -54.2397 -69.6667 -54.2397 -6.51374 12.1324 -69.6667 12.1324 6.07589 GPRESSAVG: 44283500 57.4219 -53.4149 -69.3258 -54.8805 -7.28607 11.0618 -69.1054 9.92595 7.38829 TIMING: 44283500 CPU: 15418.6, 0.00849662/step Wall: 15418.6, 0.00849662/step, 13.4919 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44283500 1815.5541 10271.5167 6863.3417 77.6289 -67787.9234 -544.2014 0.0000 0.0000 22204.2730 -27099.8105 313.8283 -49304.0835 -26932.1990 311.1288 165.8759 213.5737 310744.9292 19.7413 19.1747 PRESSURE: 44284000 726.536 392.901 441.26 392.901 -455.574 59.6461 441.26 59.6461 -8.01908 GPRESSURE: 44284000 684.096 175.449 387.264 158.236 -319.948 16.3463 384.906 77.6428 -72.4582 PRESSAVG: 44284000 25.3193 -15.0059 62.5704 -15.0059 13.0984 8.85 62.5704 8.85 27.124 GPRESSAVG: 44284000 24.9665 -17.7042 63.8032 -13.4769 13.5275 10.9023 63.7173 10.3249 28.7834 TIMING: 44284000 CPU: 15422.8, 0.00843398/step Wall: 15422.8, 0.00843398/step, 13.3913 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44284000 1798.8238 10339.0022 6807.7353 78.8314 -67585.4213 -590.7970 0.0000 0.0000 21888.7082 -27263.1175 309.3682 -49151.8257 -27086.0084 310.5900 87.6478 97.2297 311505.8291 21.8473 22.4258 PRESSURE: 44284500 505.116 -171.534 277.159 -171.534 538.102 -523.505 277.159 -523.505 -155.13 GPRESSURE: 44284500 624.815 -234.974 397.737 -253.947 345.716 -684.588 374.711 -481.646 20.4262 PRESSAVG: 44284500 -36.5737 36.8958 72.6097 36.8958 46.6158 -5.20855 72.6097 -5.20855 23.4986 GPRESSAVG: 44284500 -37.1344 37.4092 71.5463 34.7616 47.0306 -4.64779 71.7186 -7.40957 23.8725 TIMING: 44284500 CPU: 15427.1, 0.00851763/step Wall: 15427.1, 0.00851763/step, 13.5229 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44284500 1907.0919 10390.9524 6857.0793 79.0535 -67775.9444 -486.5475 0.0000 0.0000 21860.0133 -27168.3015 308.9626 -49028.3148 -27004.6227 311.0193 296.0295 330.3189 310240.7791 11.1802 11.2562 LDB: ============= START OF LOAD BALANCING ============== 15430.7 LDB: ============== END OF LOAD BALANCING =============== 15430.7 LDB: =============== DONE WITH MIGRATION ================ 15430.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15431.1 LDB: Largest compute 2865 load 0.043714 is 14.6% of average load 0.300380 LDB: Average compute 0.010244 is 3.4% of average load 0.300380 LDB: TIME 15431.1 LOAD: AVG 0.30038 MAX 0.325207 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15431.1 LOAD: AVG 0.30038 MAX 0.325207 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15431.1 LOAD: AVG 0.30038 MAX 0.316763 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15431.1 LDB: =============== DONE WITH MIGRATION ================ 15431.1 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 44285000 204.436 -253.705 -125.547 -253.705 -181.68 -136.826 -125.547 -136.826 -668.237 GPRESSURE: 44285000 97.5934 -31.6984 -155.736 -303.216 -115.079 -91.9584 -173.396 4.892 -619.091 PRESSAVG: 44285000 0.90384 0.871176 -12.8936 0.871176 24.3681 -0.551332 -12.8936 -0.551332 -18.869 GPRESSAVG: 44285000 -0.394743 2.63008 -15.2857 1.99459 23.2976 -1.44523 -12.1779 0.00283366 -18.9891 TIMING: 44285000 CPU: 15431.3, 0.00853993/step Wall: 15431.3, 0.00853993/step, 13.5571 hours remaining, 3856.847656 MB of memory 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 1902.9677 10476.0188 6820.4546 89.5097 -67593.1696 -696.3950 0.0000 0.0000 22078.8941 -26921.7197 312.0562 -49000.6138 -26743.5778 311.0138 -215.1603 -212.1922 311473.2684 2.1343 1.3046 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44285000 PRESSURE: 44285500 -96.1737 50.8546 -212.07 50.8546 -15.3264 -107.694 -212.07 -107.694 -86.5107 GPRESSURE: 44285500 -172.13 156.984 -237.762 115.229 -38.8023 5.89724 -159.948 -80.9644 80.9835 PRESSAVG: 44285500 -57.4666 -5.06738 -7.91547 -5.06738 -8.38821 72.1066 -7.91547 72.1066 -16.1154 GPRESSAVG: 44285500 -58.0831 -6.75553 -5.24587 -7.96914 -9.85261 73.2587 -8.62653 70.5575 -16.7678 TIMING: 44285500 CPU: 15435.6, 0.00849135/step Wall: 15435.6, 0.00849135/step, 13.4788 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44285500 1799.7171 10431.8401 6821.4083 100.3619 -67527.0930 -765.7124 0.0000 0.0000 22185.2291 -26954.2489 313.5591 -49139.4780 -26782.1562 312.2881 -66.0036 -43.3162 311770.2343 -27.3234 -28.2345 PRESSURE: 44286000 -25.8952 244.059 121.928 244.059 -169.138 -87.5273 121.928 -87.5273 166.54 GPRESSURE: 44286000 3.89617 86.3552 157.543 253.889 -134.945 -342.564 364.171 45.3503 118.148 PRESSAVG: 44286000 17.3763 -24.5914 34.2733 -24.5914 -37.5269 7.40958 34.2733 7.40958 -0.913515 GPRESSAVG: 44286000 17.3193 -24.0683 37.915 -21.9957 -38.7574 7.74634 34.7229 7.42287 -2.24412 TIMING: 44286000 CPU: 15439.8, 0.00851299/step Wall: 15439.8, 0.00851299/step, 13.512 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44286000 1865.7304 10445.2017 6876.6100 86.9327 -67447.9233 -987.4943 0.0000 0.0000 22157.7157 -27003.2272 313.1702 -49160.9428 -26834.3563 311.9050 -9.4978 -4.3004 311257.1147 -7.0214 -7.8941 LDB: ============= START OF LOAD BALANCING ============== 15444.4 LDB: ============== END OF LOAD BALANCING =============== 15444.4 LDB: =============== DONE WITH MIGRATION ================ 15444.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15444.7 LDB: Largest compute 140 load 0.043276 is 14.4% of average load 0.301461 LDB: Average compute 0.010249 is 3.4% of average load 0.301461 LDB: TIME 15444.7 LOAD: AVG 0.301461 MAX 0.333312 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15444.7 LOAD: AVG 0.301461 MAX 0.333312 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15444.7 LOAD: AVG 0.301461 MAX 0.31802 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15444.7 LDB: =============== DONE WITH MIGRATION ================ 15444.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44286500 164.97 -72.6994 272.532 -72.6994 -634.941 38.7823 272.532 38.7823 590.029 GPRESSURE: 44286500 387.424 14.4817 337.55 -203.642 -601.701 -97.0861 -0.839066 215.236 413.078 PRESSAVG: 44286500 -40.4534 4.14401 40.1989 4.14401 -4.12054 -43.263 40.1989 -43.263 -0.394071 GPRESSAVG: 44286500 -39.9244 5.20869 40.3506 3.6766 -5.86443 -42.5979 40.9404 -44.3079 0.031104 TIMING: 44286500 CPU: 15444.1, 0.0085688/step Wall: 15444.1, 0.0085688/step, 13.5994 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44286500 1900.4553 10345.7530 6868.9870 77.6536 -67549.7953 -693.3912 0.0000 0.0000 22027.0705 -27023.2670 311.3237 -49050.3375 -26851.3147 312.1527 40.0193 66.2669 312226.9659 -14.9893 -15.2526 PRESSURE: 44287000 60.1586 -246.348 -50.1257 -246.348 144.338 -52.7328 -50.1257 -52.7328 -140.442 GPRESSURE: 44287000 62.2175 -312.236 -147.892 -19.1758 122.51 -10.3805 180.495 -17.8744 -53.034 PRESSAVG: 44287000 -23.2236 12.0522 143.932 12.0522 26.6751 -17.7821 143.932 -17.7821 -14.5771 GPRESSAVG: 44287000 -24.6012 13.0993 141.963 13.8538 28.45 -17.3564 144.476 -15.9943 -15.6654 TIMING: 44287000 CPU: 15448.3, 0.00845037/step Wall: 15448.3, 0.00845037/step, 13.4103 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44287000 1898.9731 10360.4698 6852.7446 92.2379 -67625.7983 -642.8017 0.0000 0.0000 22143.3886 -26920.7859 312.9677 -49064.1746 -26751.6141 311.9234 21.3515 43.8978 313231.9567 -3.7086 -3.9389 PRESSURE: 44287500 82.0319 -262.574 -410.272 -262.574 -1092.41 -61.8996 -410.272 -61.8996 -275.758 GPRESSURE: 44287500 122.392 -306.874 -470.88 -123.803 -1036.69 -272.39 -327.682 103.111 -333.754 PRESSAVG: 44287500 76.7909 -2.29588 -11.1691 -2.29588 -87.9458 -11.3192 -11.1691 -11.3192 -12.2667 GPRESSAVG: 44287500 75.3822 0.657839 -9.72141 -2.59155 -88.7429 -13.1888 -11.7802 -9.3194 -10.9026 TIMING: 44287500 CPU: 15452.6, 0.00845937/step Wall: 15452.6, 0.00845937/step, 13.4234 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44287500 1878.9102 10301.5345 6864.2210 72.2355 -67211.6713 -796.0577 0.0000 0.0000 22015.3623 -26875.4654 311.1583 -48890.8277 -26703.7981 311.8205 -428.7110 -416.0172 313758.9195 -7.8072 -8.0878 LDB: ============= START OF LOAD BALANCING ============== 15457.9 LDB: ============== END OF LOAD BALANCING =============== 15457.9 LDB: =============== DONE WITH MIGRATION ================ 15457.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15458.3 LDB: Largest compute 2882 load 0.040441 is 13.5% of average load 0.299863 LDB: Average compute 0.010225 is 3.4% of average load 0.299863 LDB: TIME 15458.3 LOAD: AVG 0.299863 MAX 0.323172 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15458.3 LOAD: AVG 0.299863 MAX 0.323172 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15458.3 LOAD: AVG 0.299863 MAX 0.316268 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15458.3 LDB: =============== DONE WITH MIGRATION ================ 15458.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44288000 -235.749 -305.508 284.823 -305.508 -139.327 250.534 284.823 250.534 659.579 GPRESSURE: 44288000 -247.019 -67.5393 225.91 -411.09 27.3421 36.7613 100.091 115.685 605.022 PRESSAVG: 44288000 59.6724 -24.9324 -34.5099 -24.9324 -66.574 39.2592 -34.5099 39.2592 -26.8512 GPRESSAVG: 44288000 59.4469 -23.5318 -33.8158 -25.9802 -67.635 42.1683 -34.3646 38.4105 -26.4863 TIMING: 44288000 CPU: 15456.8, 0.00848234/step Wall: 15456.8, 0.00848234/step, 13.4586 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44288000 1855.9799 10301.7493 6911.9309 83.8086 -67825.5969 -482.6302 0.0000 0.0000 22320.9692 -26833.7892 315.4776 -49154.7584 -26649.8370 311.7741 94.8343 128.4481 312565.2988 -11.2510 -11.5581 PRESSURE: 44288500 -37.2344 -556.942 167.529 -556.942 81.7902 98.338 167.529 98.338 3.69491 GPRESSURE: 44288500 -122.729 -615.105 66.48 -621.239 177.152 40.0136 7.85918 267.971 57.3948 PRESSAVG: 44288500 77.569 -32.004 -6.58938 -32.004 -21.8225 59.9738 -6.58938 59.9738 -2.30507 GPRESSAVG: 44288500 77.022 -32.6789 -8.13622 -29.5374 -21.0187 60.3892 -5.58857 60.6068 -1.62451 TIMING: 44288500 CPU: 15461.1, 0.0085161/step Wall: 15461.1, 0.0085161/step, 13.511 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44288500 1862.5258 10511.0736 6847.0008 74.1215 -67493.7845 -756.3120 0.0000 0.0000 22053.4920 -26901.8829 311.6972 -48955.3750 -26738.6831 312.5892 16.0836 37.2726 310892.3964 17.8138 18.1263 PRESSURE: 44289000 644.447 -33.7076 365.325 -33.7076 338.63 321.849 365.325 321.849 453.788 GPRESSURE: 44289000 612.04 -19.1292 503.981 -55.3729 354.395 363.263 241.298 139.19 535.047 PRESSAVG: 44289000 26.6476 14.2819 45.3616 14.2819 -30.796 17.9647 45.3616 17.9647 34.5146 GPRESSAVG: 44289000 26.7735 15.7552 45.7602 13.761 -30.1543 21.0728 45.9802 15.9668 34.1823 TIMING: 44289000 CPU: 15465.3, 0.00848325/step Wall: 15465.3, 0.00848325/step, 13.4577 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44289000 1826.7526 10292.9480 6859.1721 86.4451 -67790.4290 -512.4215 0.0000 0.0000 22181.1474 -27056.3853 313.5014 -49237.5327 -26879.8357 311.7885 478.9552 500.4942 312682.5872 10.1221 10.2672 PRESSURE: 44289500 -152.933 132.893 182.468 132.893 -275.96 208.937 182.468 208.937 300.73 GPRESSURE: 44289500 -17.345 292.51 226.93 135.374 -235.192 229.147 103.263 161.351 160.538 PRESSAVG: 44289500 31.9428 -82.8753 19.9112 -82.8753 22.836 -38.0184 19.9112 -38.0184 -14.9922 GPRESSAVG: 44289500 31.6596 -82.0134 18.436 -83.3695 22.2296 -38.9017 20.9324 -39.0054 -13.1077 TIMING: 44289500 CPU: 15469.6, 0.00851851/step Wall: 15469.6, 0.00851851/step, 13.5125 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44289500 1847.1179 10429.4887 6905.6269 94.5341 -67791.4460 -676.7103 0.0000 0.0000 22050.6892 -27140.6996 311.6576 -49191.3888 -26964.0050 311.4378 -42.7207 -30.6662 310730.8484 13.2622 13.5938 LDB: ============= START OF LOAD BALANCING ============== 15471.5 LDB: ============== END OF LOAD BALANCING =============== 15471.5 LDB: =============== DONE WITH MIGRATION ================ 15471.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15471.9 LDB: Largest compute 98 load 0.041540 is 13.9% of average load 0.299871 LDB: Average compute 0.010244 is 3.4% of average load 0.299871 LDB: TIME 15471.9 LOAD: AVG 0.299871 MAX 0.328651 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15471.9 LOAD: AVG 0.299871 MAX 0.328651 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15471.9 LOAD: AVG 0.299871 MAX 0.315937 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15471.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15471.9 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 PRESSURE: 44290000 640.947 -232.33 227.821 -232.33 -88.6702 318.861 227.821 318.861 264.943 GPRESSURE: 44290000 852.431 -208.382 261.334 -238.809 -112.759 253.165 2.6198 439.898 132.436 PRESSAVG: 44290000 -11.3929 -10.1229 15.4103 -10.1229 9.00994 -16.1617 15.4103 -16.1617 10.4137 GPRESSAVG: 44290000 -10.821 -10.1725 15.4404 -10.9144 11.5748 -14.303 15.1859 -15.1235 10.4216 TIMING: 44290000 CPU: 15473.9, 0.00859458/step Wall: 15473.9, 0.00859458/step, 13.632 hours remaining, 3856.847656 MB of memory 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 1860.6023 10389.4818 6857.7524 89.4076 -67716.4045 -463.1939 0.0000 0.0000 21860.7317 -27121.6227 308.9728 -48982.3544 -26949.7442 310.1699 272.4065 290.7026 312267.5028 2.6769 3.7251 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44290000 PRESSURE: 44290500 727.108 212.605 -89.6262 212.605 739.357 -224.429 -89.6262 -224.429 176.842 GPRESSURE: 44290500 906.415 257.767 88.1153 266.116 572.701 -143.917 -2.56903 -51.6148 233.872 PRESSAVG: 44290500 30.0696 -25.4867 -25.0162 -25.4867 -38.6979 -18.4119 -25.0162 -18.4119 2.99343 GPRESSAVG: 44290500 30.1591 -23.8814 -26.4501 -26.8221 -41.3292 -17.6505 -23.6685 -17.7516 2.81636 TIMING: 44290500 CPU: 15478.1, 0.00848814/step Wall: 15478.1, 0.00848814/step, 13.462 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44290500 1824.0214 10296.2118 6857.6252 79.5400 -67699.8715 -513.2282 0.0000 0.0000 21921.1363 -27234.5650 309.8265 -49155.7013 -27061.4730 309.4658 547.7690 570.9959 312333.8213 -1.8783 -2.7846 PRESSURE: 44291000 -413.526 -45.4547 -339.256 -45.4547 -592.794 146.391 -339.256 146.391 -271.156 GPRESSURE: 44291000 -231.342 241.917 -431.604 32.655 -638.161 -29.0863 -303.98 29.0843 -343.47 PRESSAVG: 44291000 81.7807 3.06914 -33.9864 3.06914 -25.9893 15.8069 -33.9864 15.8069 11.2968 GPRESSAVG: 44291000 81.8012 2.6841 -33.5159 3.91651 -26.3508 16.347 -35.0363 17.1425 11.8239 TIMING: 44291000 CPU: 15482.4, 0.00853875/step Wall: 15482.4, 0.00853875/step, 13.541 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44291000 1889.7253 10394.8896 6923.2725 80.7664 -67594.6166 -722.7977 0.0000 0.0000 21770.1030 -27258.6575 307.6918 -49028.7606 -27088.3850 310.3639 -425.8254 -404.3241 311125.7833 22.3627 22.4248 LDB: ============= START OF LOAD BALANCING ============== 15485.2 LDB: ============== END OF LOAD BALANCING =============== 15485.2 LDB: =============== DONE WITH MIGRATION ================ 15485.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15485.5 LDB: Largest compute 2942 load 0.044363 is 14.7% of average load 0.301830 LDB: Average compute 0.010269 is 3.4% of average load 0.301830 LDB: TIME 15485.5 LOAD: AVG 0.30183 MAX 0.330989 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15485.6 LOAD: AVG 0.30183 MAX 0.330989 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15485.6 LOAD: AVG 0.30183 MAX 0.31842 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15485.6 LDB: =============== DONE WITH MIGRATION ================ 15485.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44291500 -109.244 196.055 -106.122 196.055 153.06 -32.5933 -106.122 -32.5933 -598.437 GPRESSURE: 44291500 -4.9247 317.858 -9.84138 -34.3803 136.799 60.8237 -244.783 -36.3929 -665.849 PRESSAVG: 44291500 46.2407 38.3944 -5.07477 38.3944 -116.821 -25.5795 -5.07477 -25.5795 32.3978 GPRESSAVG: 44291500 47.5077 38.298 -6.08916 39.4182 -117.064 -27.5126 -6.04472 -27.1427 30.7142 TIMING: 44291500 CPU: 15486.6, 0.00852035/step Wall: 15486.6, 0.00852035/step, 13.5107 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44291500 1840.3963 10200.4671 6924.8298 85.3535 -67690.6209 -660.5059 0.0000 0.0000 21893.2283 -27406.8518 309.4321 -49300.0801 -27231.4773 309.8431 -184.8735 -177.9915 309945.1537 -12.7276 -12.9474 PRESSURE: 44292000 43.3516 179.839 -218.221 179.839 393.897 -117.819 -218.221 -117.819 783.071 GPRESSURE: 44292000 24.8599 261.583 -104.303 219.188 494.93 -233.439 -173.201 108.238 771.257 PRESSAVG: 44292000 10.4936 54.2695 -27.4971 54.2695 -43.3959 -9.52279 -27.4971 -9.52279 -19.6656 GPRESSAVG: 44292000 11.0665 53.8856 -26.5461 54.7027 -43.8729 -9.52316 -28.2872 -8.77112 -16.9193 TIMING: 44292000 CPU: 15490.9, 0.00848334/step Wall: 15490.9, 0.00848334/step, 13.4508 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44292000 1801.4294 10220.8072 6811.8461 76.7758 -67882.2173 -546.1019 0.0000 0.0000 21927.1756 -27590.2851 309.9119 -49517.4607 -27411.1791 308.4297 406.7730 430.3487 310716.1149 -17.5226 -16.5752 PRESSURE: 44292500 -153.171 -7.23026 406.474 -7.23026 222.578 188.149 406.474 188.149 -178.315 GPRESSURE: 44292500 -58.6936 92.2126 393.599 0.119589 172.036 88.6429 477.768 153.789 -198.218 PRESSAVG: 44292500 19.9865 -2.11841 -0.158947 -2.11841 -4.23767 40.1698 -0.158948 40.1698 9.16227 GPRESSAVG: 44292500 20.298 -1.95328 0.412586 -4.36358 -4.20496 39.0066 0.393699 38.8872 8.96335 TIMING: 44292500 CPU: 15495.1, 0.00841885/step Wall: 15495.1, 0.00841885/step, 13.3474 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44292500 1849.4624 10370.7366 6918.8654 72.5829 -67754.1900 -661.5616 0.0000 0.0000 21813.7846 -27390.3198 308.3092 -49204.1044 -27224.5829 308.6433 -36.3027 -28.2919 311257.5175 8.3037 8.3521 LDB: ============= START OF LOAD BALANCING ============== 15498.7 LDB: ============== END OF LOAD BALANCING =============== 15498.7 LDB: =============== DONE WITH MIGRATION ================ 15498.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15499.1 LDB: Largest compute 140 load 0.043315 is 14.4% of average load 0.301490 LDB: Average compute 0.010244 is 3.4% of average load 0.301490 LDB: TIME 15499.1 LOAD: AVG 0.30149 MAX 0.321589 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15499.1 LOAD: AVG 0.30149 MAX 0.321589 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15499.1 LOAD: AVG 0.30149 MAX 0.318017 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15499.1 LDB: =============== DONE WITH MIGRATION ================ 15499.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44293000 519.036 -307.609 -149.166 -307.609 323.045 242.827 -149.166 242.827 -248.091 GPRESSURE: 44293000 488.707 -339.112 -166.254 -288.476 297.387 154.612 12.923 356.733 -171.263 PRESSAVG: 44293000 28.8871 -43.1194 -23.6999 -43.1194 -39.6847 55.2934 -23.6999 55.2934 21.2189 GPRESSAVG: 44293000 28.9463 -44.5866 -23.8554 -40.8024 -39.557 57.4042 -24.7644 55.4317 20.8046 TIMING: 44293000 CPU: 15499.3, 0.00848256/step Wall: 15499.3, 0.00848257/step, 13.4472 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44293000 1807.2609 10378.8078 6871.1460 86.3622 -67951.5088 -478.3747 0.0000 0.0000 21779.3315 -27506.9751 307.8223 -49286.3066 -27336.8298 309.2775 197.9967 204.9436 310481.2122 3.4738 3.3980 PRESSURE: 44293500 -28.1581 -169.557 -40.1708 -169.557 725.416 201.737 -40.1708 201.737 429.499 GPRESSURE: 44293500 169.333 -202.611 -79.0562 -129.728 584.135 38.2219 62.2495 410.263 442.567 PRESSAVG: 44293500 35.3233 -12.4018 57.3381 -12.4018 -31.1555 15.0987 57.3381 15.0987 -15.2442 GPRESSAVG: 44293500 35.1394 -9.7862 56.9556 -15.0463 -29.4753 12.3361 59.268 19.123 -14.6276 TIMING: 44293500 CPU: 15503.6, 0.00852642/step Wall: 15503.6, 0.00852642/step, 13.5156 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44293500 1893.7434 10329.9209 6863.8119 86.1183 -67636.8165 -637.4832 0.0000 0.0000 22005.7051 -27095.0001 311.0218 -49100.7052 -26928.8428 310.9695 375.5856 398.6783 311687.5869 -3.6921 -2.9878 PRESSURE: 44294000 242.631 -495.09 -88.0983 -495.09 701.68 -255.059 -88.0983 -255.059 -65.6561 GPRESSURE: 44294000 464.158 -475.652 -228.222 -263.684 496.636 -324.957 -249.656 -244.115 -26.9107 PRESSAVG: 44294000 -20.9577 -35.023 76.3293 -35.023 -25.6836 -40.6116 76.3293 -40.6116 -42.7432 GPRESSAVG: 44294000 -18.4914 -35.7493 76.9545 -34.7722 -26.4499 -43.2919 74.8441 -42.8419 -44.563 TIMING: 44294000 CPU: 15507.8, 0.00849205/step Wall: 15507.8, 0.00849205/step, 13.4599 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44294000 1818.3522 10317.6387 6908.3225 79.6220 -68028.7904 -326.5563 0.0000 0.0000 21862.7341 -27368.6772 309.0011 -49231.4113 -27197.6352 310.0711 292.8852 311.2943 311862.4114 -29.7949 -29.8348 LDB: ============= START OF LOAD BALANCING ============== 15512.4 LDB: ============== END OF LOAD BALANCING =============== 15512.4 LDB: =============== DONE WITH MIGRATION ================ 15512.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15512.7 LDB: Largest compute 140 load 0.044987 is 15.0% of average load 0.300066 LDB: Average compute 0.010222 is 3.4% of average load 0.300066 LDB: TIME 15512.7 LOAD: AVG 0.300066 MAX 0.322385 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15512.7 LOAD: AVG 0.300066 MAX 0.322385 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15512.7 LOAD: AVG 0.300066 MAX 0.316543 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15512.7 LDB: =============== DONE WITH MIGRATION ================ 15512.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44294500 -261.682 91.3577 -219.996 91.3577 222.145 -182.025 -219.996 -182.025 -84.4682 GPRESSURE: 44294500 -414.076 -51.3673 -222.742 61.5508 276.305 -86.0683 -439.051 -134.197 51.164 PRESSAVG: 44294500 3.65594 -1.97084 38.6185 -1.97084 6.53281 27.9028 38.6185 27.9028 30.6448 GPRESSAVG: 44294500 1.75393 -1.74565 37.8455 -0.14889 5.52182 31.353 38.3687 27.0206 31.6759 TIMING: 44294500 CPU: 15512.1, 0.00856469/step Wall: 15512.1, 0.00856469/step, 13.5738 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44294500 1890.2468 10330.6704 6828.9463 89.7835 -67609.9540 -763.5322 0.0000 0.0000 21866.4468 -27367.3923 309.0535 -49233.8391 -27191.5316 310.4924 -41.3351 -28.8689 310349.5125 13.6112 12.9839 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 -299.58 734.583 -112.346 734.583 -490.475 -179.801 -112.346 -179.801 446.036 GPRESSURE: 44295000 -247.757 695.508 -81.0743 626.945 -373.298 -304.635 68.6218 -318.842 309.115 PRESSAVG: 44295000 25.4 -6.34995 -38.2945 -6.34995 -49.5192 -7.80544 -38.2945 -7.80544 -20.2988 GPRESSAVG: 44295000 24.6974 -5.32512 -37.3931 -4.46814 -49.1359 -9.10453 -36.1725 -7.80267 -21.0995 TIMING: 44295000 CPU: 15516.4, 0.00865753/step Wall: 15516.4, 0.00865753/step, 13.7198 hours remaining, 3856.847656 MB of memory 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 1934.6933 10405.6499 6919.4738 78.8541 -67607.3475 -796.2395 0.0000 0.0000 22032.7793 -27032.1367 311.4044 -49064.9160 -26863.5894 310.7004 -114.6730 -103.9802 310622.8832 -14.8060 -15.1793 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44295000 PRESSURE: 44295500 812.668 -57.2171 -160.979 -57.2171 383.881 154.179 -160.979 154.179 -38.9316 GPRESSURE: 44295500 578.725 10.2101 -245.78 -38.2299 474.169 155.865 -234.731 74.2045 80.4595 PRESSAVG: 44295500 78.5006 15.694 -31.4102 15.694 -73.1228 1.26357 -31.4102 1.26357 -7.40129 GPRESSAVG: 44295500 78.0516 14.845 -31.1192 14.7444 -72.5302 2.23224 -31.6464 -1.41032 -8.3196 TIMING: 44295500 CPU: 15520.7, 0.00849044/step Wall: 15520.7, 0.00849043/step, 13.4538 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44295500 1839.6934 10409.1796 6857.2403 89.4796 -67708.1779 -602.7411 0.0000 0.0000 22062.2709 -27053.0552 311.8213 -49115.3261 -26880.6880 311.4901 385.8725 377.7847 310410.3152 -0.6745 -0.9327 LDB: ============= START OF LOAD BALANCING ============== 15526.1 LDB: ============== END OF LOAD BALANCING =============== 15526.1 LDB: =============== DONE WITH MIGRATION ================ 15526.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15526.4 LDB: Largest compute 3238 load 0.039920 is 13.3% of average load 0.300187 LDB: Average compute 0.010245 is 3.4% of average load 0.300187 LDB: TIME 15526.4 LOAD: AVG 0.300187 MAX 0.323372 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15526.4 LOAD: AVG 0.300187 MAX 0.323372 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15526.4 LOAD: AVG 0.300187 MAX 0.316625 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15526.4 LDB: =============== DONE WITH MIGRATION ================ 15526.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44296000 571.205 162.661 -298.479 162.661 -96.1544 153.517 -298.479 153.517 -335.41 GPRESSURE: 44296000 372.361 158.347 -158.923 263.134 42.0223 195.885 -115.874 69.4926 -212.057 PRESSAVG: 44296000 45.8505 13.3409 -6.59505 13.3409 -42.4454 -4.21424 -6.59505 -4.21424 -6.46573 GPRESSAVG: 44296000 46.7729 11.3856 -6.37187 13.8089 -42.8376 -4.2503 -4.60912 -3.26459 -6.95309 TIMING: 44296000 CPU: 15525, 0.00854353/step Wall: 15525, 0.00854353/step, 13.5368 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44296000 1870.8237 10293.5723 6867.9088 90.7162 -67649.3635 -816.1394 0.0000 0.0000 21821.5533 -27520.9285 308.4190 -49342.4819 -27344.9690 310.3583 46.5469 67.4420 310247.1683 -1.0202 -1.0059 PRESSURE: 44296500 -439.904 -321.177 340.702 -321.177 -379 18.0989 340.702 18.0989 -199.313 GPRESSURE: 44296500 -396.478 -58.0991 254.888 -215.832 -360.985 57.2201 362.915 61.1415 -192.046 PRESSAVG: 44296500 9.18275 95.3679 -17.9427 95.3679 -11.6211 14.7902 -17.9427 14.7902 -28.6191 GPRESSAVG: 44296500 9.28185 98.2917 -16.837 92.4108 -10.7397 16.4632 -16.3227 13.7731 -28.2614 TIMING: 44296500 CPU: 15529.2, 0.00854484/step Wall: 15529.2, 0.00854484/step, 13.5376 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44296500 1842.6818 10376.8082 6903.8284 77.9975 -67894.8979 -666.6656 0.0000 0.0000 21999.1132 -27361.1344 310.9286 -49360.2476 -27189.6147 309.5292 -339.4057 -316.5033 310150.4742 -10.3525 -9.9064 PRESSURE: 44297000 464.48 121.08 -30.3228 121.08 330.766 -353.513 -30.3228 -353.513 32.9149 GPRESSURE: 44297000 363.858 -32.8045 -228.891 108.721 396.967 -219.723 41.0983 -101.361 94.8088 PRESSAVG: 44297000 35.2023 57.3588 -19.2462 57.3588 -45.0391 6.24272 -19.2462 6.24272 -11.87 GPRESSAVG: 44297000 34.0699 55.1924 -17.7316 58.6072 -42.3054 5.08937 -21.1703 6.50649 -13.0915 TIMING: 44297000 CPU: 15533.5, 0.00848845/step Wall: 15533.5, 0.00848845/step, 13.4471 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44297000 1912.4137 10238.6477 6875.5936 77.0602 -68051.1242 -376.3697 0.0000 0.0000 21809.4391 -27514.3396 308.2478 -49323.7787 -27346.9580 309.7918 276.0536 285.2112 310799.7220 -7.2356 -7.1090 PRESSURE: 44297500 376 331.882 -304.555 331.882 -169.396 -91.8133 -304.555 -91.8133 347.137 GPRESSURE: 44297500 365.542 350.873 -184.218 -63.5719 -89.4339 -100.497 -265.604 -68.7061 370.603 PRESSAVG: 44297500 -6.35025 77.6035 21.3952 77.6035 -44.5386 10.5869 21.3952 10.5869 29.1239 GPRESSAVG: 44297500 -7.27246 79.9575 20.8333 77.145 -45.4244 11.4014 23.2523 10.1544 28.4518 TIMING: 44297500 CPU: 15537.7, 0.00850475/step Wall: 15537.7, 0.00850475/step, 13.4718 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44297500 1837.0890 10260.0778 6859.3491 85.4446 -67824.5691 -622.1469 0.0000 0.0000 22014.8155 -27389.9401 311.1505 -49404.7556 -27205.6208 309.6231 184.5802 215.5702 310847.4541 -7.2550 -8.0817 LDB: ============= START OF LOAD BALANCING ============== 15539.7 LDB: ============== END OF LOAD BALANCING =============== 15539.7 LDB: =============== DONE WITH MIGRATION ================ 15539.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15540 LDB: Largest compute 89 load 0.043651 is 14.5% of average load 0.301537 LDB: Average compute 0.010268 is 3.4% of average load 0.301537 LDB: TIME 15540.1 LOAD: AVG 0.301537 MAX 0.325366 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15540.1 LOAD: AVG 0.301537 MAX 0.325366 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15540.1 LOAD: AVG 0.301537 MAX 0.31801 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15540.1 LDB: =============== DONE WITH MIGRATION ================ 15540.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44298000 294.853 168.804 -398.503 168.804 14.8173 220.552 -398.503 220.552 -445.944 GPRESSURE: 44298000 257.199 159.206 -371.848 152.325 -26.6302 122.495 -434.519 -32.9463 -340.677 PRESSAVG: 44298000 45.1578 18.3208 39.2125 18.3208 -17.5614 24.4797 39.2125 24.4797 13.0629 GPRESSAVG: 44298000 44.5607 19.0835 39.9049 20.1884 -15.2044 22.1664 38.2954 23.6575 13.0505 TIMING: 44298000 CPU: 15542, 0.00853899/step Wall: 15542, 0.00853899/step, 13.5248 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44298000 1901.0854 10430.1444 6865.7036 68.9912 -67805.8689 -598.1669 0.0000 0.0000 22000.8244 -27137.2868 310.9528 -49138.1111 -26967.4291 310.5276 -45.4247 -36.7028 310697.6683 13.5531 14.1356 PRESSURE: 44298500 421.576 67.6472 -79.217 67.6472 133.999 -10.2624 -79.217 -10.2624 -372.019 GPRESSURE: 44298500 334.836 230.55 22.6624 12.0393 24.461 -35.7405 -181.802 -26.0715 -91.0681 PRESSAVG: 44298500 44.3949 -0.352774 -13.2617 -0.352774 -55.5368 26.1955 -13.2617 26.1955 -28.1455 GPRESSAVG: 44298500 42.3192 0.943977 -12.7079 0.083307 -53.587 25.6569 -11.976 24.9382 -26.709 TIMING: 44298500 CPU: 15546.2, 0.00846888/step Wall: 15546.2, 0.00846888/step, 13.4126 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44298500 1883.6889 10292.3334 6855.6312 85.2398 -67930.0095 -528.1482 0.0000 0.0000 21960.4965 -27380.7679 310.3828 -49341.2644 -27212.2502 309.8172 61.1855 89.4097 311107.1497 -13.0958 -12.6589 PRESSURE: 44299000 630.166 -28.3731 -137.427 -28.3731 35.887 -107.67 -137.427 -107.67 -81.7931 GPRESSURE: 44299000 515.04 -128.624 -22.7711 -306.42 40.424 11.1138 -215.412 -86.0507 49.897 PRESSAVG: 44299000 54.3011 -27.9309 7.29048 -27.9309 -23.6706 68.292 7.29048 68.292 -16.7831 GPRESSAVG: 44299000 55.8938 -29.2428 6.48481 -27.7607 -25.4474 69.9529 9.35703 67.7407 -18.6914 TIMING: 44299000 CPU: 15550.5, 0.00856547/step Wall: 15550.5, 0.00856547/step, 13.5644 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44299000 1821.7555 10388.8641 6929.2952 98.7359 -67723.2091 -722.1778 0.0000 0.0000 21980.5736 -27226.1625 310.6666 -49206.7361 -27042.0246 310.6376 194.7534 201.7870 309765.9143 4.6158 3.9183 LDB: ============= START OF LOAD BALANCING ============== 15553.3 LDB: ============== END OF LOAD BALANCING =============== 15553.3 LDB: =============== DONE WITH MIGRATION ================ 15553.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15553.7 LDB: Largest compute 98 load 0.042854 is 14.3% of average load 0.300724 LDB: Average compute 0.010283 is 3.4% of average load 0.300724 LDB: TIME 15553.7 LOAD: AVG 0.300724 MAX 0.323881 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15553.7 LOAD: AVG 0.300724 MAX 0.323881 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15553.7 LOAD: AVG 0.300724 MAX 0.316946 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15553.7 LDB: =============== DONE WITH MIGRATION ================ 15553.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44299500 3.31264 33.7315 -380.97 33.7315 575.402 25.3768 -380.97 25.3768 -406.765 GPRESSURE: 44299500 -35.4673 103.069 -74.9899 96.2049 494.748 88.0128 -511.123 -76.9285 -240.379 PRESSAVG: 44299500 16.68 -7.11065 -27.4961 -7.11065 -9.68318 -38.6986 -27.4961 -38.6986 6.92072 GPRESSAVG: 44299500 15.556 -7.63703 -26.227 -5.47988 -8.43524 -38.8201 -27.4596 -37.5794 5.62202 TIMING: 44299500 CPU: 15554.8, 0.00851071/step Wall: 15554.8, 0.00851071/step, 13.4765 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44299500 1895.3449 10387.5008 6913.7834 85.7684 -67874.2711 -742.3579 0.0000 0.0000 21937.4250 -27396.8065 310.0567 -49334.2316 -27220.1338 309.9725 57.3168 72.9673 310678.8592 4.6392 4.2476 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 460.703 199.383 203.287 199.383 -585.639 252.1 203.287 252.1 -323.929 GPRESSURE: 44300000 313.887 155.002 84.0082 151.483 -243.65 263.987 156.418 209.896 -389.354 PRESSAVG: 44300000 11.9457 59.7361 -66.8796 59.7361 13.1041 -10.2759 -66.8796 -10.2759 -7.43121 GPRESSAVG: 44300000 12.7387 58.7708 -66.9246 60.2382 14.7768 -9.30445 -68.0522 -10.6919 -7.9878 TIMING: 44300000 CPU: 15559, 0.00851047/step Wall: 15559, 0.00851047/step, 13.4749 hours remaining, 3856.847656 MB of memory 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 1858.2279 10306.0032 6835.6548 97.2286 -67781.3772 -655.2475 0.0000 0.0000 21925.5558 -27413.9543 309.8890 -49339.5101 -27244.1038 309.6926 -149.6219 -106.3723 311281.9110 5.8729 6.5092 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44300000 PRESSURE: 44300500 -267.078 16.1828 75.3547 16.1828 295.224 -157.121 75.3547 -157.121 555.716 GPRESSURE: 44300500 -343.126 -145.719 142.817 -58.0793 591.133 -141.064 60.0781 99.9195 424.593 PRESSAVG: 44300500 -23.6905 -21.4301 -55.2026 -21.4301 17.2074 38.3643 -55.2026 38.3643 -16.0383 GPRESSAVG: 44300500 -26.0722 -20.5424 -56.0835 -20.3778 18.1686 37.5493 -55.2612 39.0975 -17.2076 TIMING: 44300500 CPU: 15563.3, 0.00848733/step Wall: 15563.3, 0.00848733/step, 13.4371 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44300500 1850.7875 10374.2882 6832.4116 75.3655 -67534.0486 -846.7145 0.0000 0.0000 21995.1565 -27252.7538 310.8727 -49247.9103 -27084.2953 309.5324 194.6205 224.1997 310336.0647 -7.5071 -8.3704 LDB: ============= START OF LOAD BALANCING ============== 15566.9 LDB: ============== END OF LOAD BALANCING =============== 15566.9 LDB: =============== DONE WITH MIGRATION ================ 15567 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15567.3 LDB: Largest compute 140 load 0.042310 is 14.1% of average load 0.299689 LDB: Average compute 0.010258 is 3.4% of average load 0.299689 LDB: TIME 15567.3 LOAD: AVG 0.299689 MAX 0.322673 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15567.3 LOAD: AVG 0.299689 MAX 0.322673 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15567.3 LOAD: AVG 0.299689 MAX 0.315916 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15567.3 LDB: =============== DONE WITH MIGRATION ================ 15567.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44301000 -102.204 -81.0266 -37.7468 -81.0266 252.348 -140.507 -37.7468 -140.507 345.801 GPRESSURE: 44301000 82.2666 -89.2628 -93.0411 -203.072 206.086 -78.9245 55.5301 -67.0704 321.794 PRESSAVG: 44301000 -53.0936 -60.8117 -3.85419 -60.8117 -1.37723 -74.1068 -3.85419 -74.1068 11.9824 GPRESSAVG: 44301000 -53.4013 -62.2672 -3.6561 -61.0789 -2.13241 -72.4929 -3.98464 -72.4434 14.0629 TIMING: 44301000 CPU: 15567.5, 0.00851568/step Wall: 15567.5, 0.00851568/step, 13.4808 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44301000 1838.3389 10305.1072 6801.6688 70.6835 -67706.2226 -613.9256 0.0000 0.0000 21939.6722 -27364.6776 310.0885 -49304.3497 -27190.1821 309.4521 165.3152 203.3821 311534.6708 -14.1628 -13.8236 PRESSURE: 44301500 276.724 -176.342 293.772 -176.342 218.683 -71.8957 293.772 -71.8957 175.233 GPRESSURE: 44301500 294.268 -290.188 346.738 -131.548 349.477 -55.194 121.04 -5.51199 48.9137 PRESSAVG: 44301500 21.7322 -23.4824 -18.6685 -23.4824 -66.2594 -40.6672 -18.6685 -40.6672 -0.243835 GPRESSAVG: 44301500 23.8706 -22.3741 -18.6583 -23.0576 -64.6255 -39.2322 -19.6468 -41.5899 -0.788387 TIMING: 44301500 CPU: 15571.7, 0.00841978/step Wall: 15571.7, 0.00841978/step, 13.3278 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44301500 1899.6874 10317.2914 6830.3921 84.4246 -67652.1393 -701.5277 0.0000 0.0000 22011.5569 -27210.3146 311.1045 -49221.8715 -27035.6065 309.6734 223.5468 230.8864 310246.1633 -14.9237 -13.8478 PRESSURE: 44302000 132.419 105.494 -563.538 105.494 471.79 -121.832 -563.538 -121.832 587.059 GPRESSURE: 44302000 -3.62648 106.874 -610.31 58.8811 593.676 -93.5695 -569.364 152.601 625.469 PRESSAVG: 44302000 7.94484 -75.0176 -73.4616 -75.0176 7.34148 17.7456 -73.4616 17.7456 13.6447 GPRESSAVG: 44302000 7.65929 -75.0051 -71.8313 -73.0493 9.73011 18.0044 -72.0867 19.2863 14.6462 TIMING: 44302000 CPU: 15575.9, 0.00839361/step Wall: 15575.9, 0.00839361/step, 13.2852 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44302000 1890.4693 10366.0039 6830.1764 85.6130 -67802.4151 -532.2505 0.0000 0.0000 21980.4940 -27181.9090 310.6654 -49162.4029 -27004.4087 310.8211 397.0892 405.1728 310755.0873 9.6437 10.6785 LDB: ============= START OF LOAD BALANCING ============== 15580.5 LDB: ============== END OF LOAD BALANCING =============== 15580.5 LDB: =============== DONE WITH MIGRATION ================ 15580.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15580.8 LDB: Largest compute 98 load 0.045342 is 15.1% of average load 0.300281 LDB: Average compute 0.010238 is 3.4% of average load 0.300281 LDB: TIME 15580.8 LOAD: AVG 0.300281 MAX 0.327825 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15580.8 LOAD: AVG 0.300281 MAX 0.327825 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15580.8 LOAD: AVG 0.300281 MAX 0.316441 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15580.8 LDB: =============== DONE WITH MIGRATION ================ 15580.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44302500 -45.9638 -253.901 403.073 -253.901 464.874 -64.696 403.073 -64.696 154.991 GPRESSURE: 44302500 99.4637 -169.79 480.315 -311.748 322.672 20.0295 290.266 41.9608 197.028 PRESSAVG: 44302500 -53.9504 -41.1771 -55.0854 -41.1771 3.40306 62.174 -55.0854 62.174 -38.7012 GPRESSAVG: 44302500 -50.9935 -39.7238 -55.4163 -40.8183 3.72979 62.9029 -57.932 60.7093 -40.1609 TIMING: 44302500 CPU: 15580.2, 0.00852319/step Wall: 15580.2, 0.00852319/step, 13.4891 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44302500 1866.4630 10452.9772 6842.3783 83.4892 -67624.5308 -633.5155 0.0000 0.0000 21977.5941 -27035.1444 310.6245 -49012.7386 -26861.1162 311.4713 191.3003 206.3877 311628.1067 -29.7495 -29.1415 PRESSURE: 44303000 162.837 -188.076 55.505 -188.076 10.4112 90.5129 55.505 90.5129 337.551 GPRESSURE: 44303000 303.37 -127.615 55.242 -126.793 -29.4814 72.0516 10.0347 -121.238 282.191 PRESSAVG: 44303000 37.5759 -91.1218 -26.4999 -91.1218 -57.0947 30.7024 -26.4999 30.7024 -16.604 GPRESSAVG: 44303000 36.5937 -91.2434 -27.6675 -90.5929 -55.9155 30.6847 -26.1132 31.8349 -17.1297 TIMING: 44303000 CPU: 15584.4, 0.0084683/step Wall: 15584.4, 0.0084683/step, 13.4011 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44303000 1846.7230 10300.7534 6890.4529 85.8295 -67852.0370 -553.4581 0.0000 0.0000 22073.7695 -27207.9668 311.9838 -49281.7363 -27034.8746 310.3619 170.2662 185.3597 310442.9971 -12.0409 -12.1505 PRESSURE: 44303500 960.248 -226.61 66.581 -226.61 548.875 264.29 66.581 264.29 426.661 GPRESSURE: 44303500 1032.88 -74.8663 135.479 -101.418 462.345 232.045 42.9259 173.357 536.066 PRESSAVG: 44303500 11.7609 -26.4677 21.5916 -26.4677 -28.1886 19.2054 21.5916 19.2054 -1.13083 GPRESSAVG: 44303500 13.7112 -26.009 21.1081 -27.452 -27.5503 19.9202 21.8513 20.8396 -0.307971 TIMING: 44303500 CPU: 15588.7, 0.00843775/step Wall: 15588.7, 0.00843775/step, 13.3516 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44303500 1855.9069 10309.8166 6850.8632 79.7368 -67710.5956 -475.8075 0.0000 0.0000 21824.5075 -27265.5721 308.4608 -49090.0796 -27095.9570 310.9703 645.2615 677.0985 311853.0559 -5.8529 -4.7157 LDB: ============= START OF LOAD BALANCING ============== 15594 LDB: ============== END OF LOAD BALANCING =============== 15594 LDB: =============== DONE WITH MIGRATION ================ 15594 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15594.3 LDB: Largest compute 3258 load 0.043257 is 14.4% of average load 0.299440 LDB: Average compute 0.010225 is 3.4% of average load 0.299440 LDB: TIME 15594.3 LOAD: AVG 0.29944 MAX 0.326766 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15594.4 LOAD: AVG 0.29944 MAX 0.326766 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15594.4 LOAD: AVG 0.29944 MAX 0.315762 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15594.4 LDB: =============== DONE WITH MIGRATION ================ 15594.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44304000 -260.5 -24.9552 -422.813 -24.9552 57.0155 -119.77 -422.813 -119.77 313.334 GPRESSURE: 44304000 -286.253 -185.702 -520.201 112.236 275.544 -132.898 -162.886 215.841 216.535 PRESSAVG: 44304000 54.9164 -69.6836 -61.9128 -69.6836 -1.18396 29.8854 -61.9128 29.8854 3.47446 GPRESSAVG: 44304000 53.5691 -69.8311 -62.3328 -69.442 -1.20675 28.3172 -58.8693 29.5063 4.29491 TIMING: 44304000 CPU: 15592.9, 0.00847846/step Wall: 15592.9, 0.00847846/step, 13.4148 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44304000 1882.5950 10309.3837 6884.1855 79.5602 -68120.8098 -441.0991 0.0000 0.0000 21975.1575 -27431.0270 310.5900 -49406.1845 -27273.7209 309.9128 36.6165 68.6085 309678.8555 19.0690 18.8858 PRESSURE: 44304500 499.863 308.912 -46.2488 308.912 -186.721 -164.636 -46.2488 -164.636 405.067 GPRESSURE: 44304500 441.426 529.095 -44.4773 217.964 -55.5016 120.377 -192.122 -179.546 453.472 PRESSAVG: 44304500 4.09455 44.1835 -8.73138 44.1835 27.3976 -5.88915 -8.73138 -5.88915 26.4225 GPRESSAVG: 44304500 2.42264 44.6377 -9.28855 43.6124 28.44 -6.4753 -7.33179 -6.60603 26.6645 TIMING: 44304500 CPU: 15597.1, 0.00848122/step Wall: 15597.1, 0.00848122/step, 13.418 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44304500 1910.8807 10169.0135 6915.6748 81.5060 -67940.7182 -511.6082 0.0000 0.0000 21947.0720 -27428.1794 310.1931 -49375.2514 -27250.7809 308.8429 239.4028 279.7988 308956.4935 19.3049 19.1757 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 -11.46 -137.154 93.6501 -137.154 -630.091 -215.532 93.6501 -215.532 -288.855 GPRESSURE: 44305000 75.6578 2.18705 -56.4067 -227.771 -682.834 -203.953 118.484 -185.778 -179.154 PRESSAVG: 44305000 8.72964 -33.467 -19.3295 -33.467 1.89386 35.7732 -19.3295 35.7732 -20.3364 GPRESSAVG: 44305000 8.16353 -33.4187 -19.6211 -36.3676 2.84734 34.9313 -20.4046 34.0321 -21.6103 TIMING: 44305000 CPU: 15601.5, 0.00878434/step Wall: 15601.5, 0.00878434/step, 13.8963 hours remaining, 3856.847656 MB of memory 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 1902.3349 10333.5570 6864.7720 77.7603 -67813.7057 -617.8377 0.0000 0.0000 21855.0659 -27398.0533 308.8927 -49253.1192 -27225.4047 309.6276 -310.1352 -262.1101 309134.1567 -3.2376 -3.5331 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44305000 PRESSURE: 44305500 -435.717 -126.161 22.3782 -126.161 88.8273 252.097 22.3782 252.097 -981.65 GPRESSURE: 44305500 -310.414 -6.12644 123.792 -203.406 79.0456 136.463 238.271 193.063 -1028.11 PRESSAVG: 44305500 40.5334 41.1989 25.1269 41.1989 -29.0557 58.3956 25.1269 58.3956 -5.94014 GPRESSAVG: 44305500 41.2448 40.2109 27.527 42.9235 -28.3585 59.5361 25.627 58.1699 -4.90412 TIMING: 44305500 CPU: 15605.8, 0.00846601/step Wall: 15605.8, 0.00846601/step, 13.3916 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44305500 1888.1379 10414.4602 6825.6756 99.3254 -67634.0851 -724.3962 0.0000 0.0000 22002.7369 -27128.1453 310.9798 -49130.8822 -26953.5846 311.3401 -442.8466 -419.8275 311829.8996 1.8458 2.6607 LDB: ============= START OF LOAD BALANCING ============== 15607.7 LDB: ============== END OF LOAD BALANCING =============== 15607.7 LDB: =============== DONE WITH MIGRATION ================ 15607.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15608.1 LDB: Largest compute 2961 load 0.043154 is 14.4% of average load 0.300312 LDB: Average compute 0.010248 is 3.4% of average load 0.300312 LDB: TIME 15608.1 LOAD: AVG 0.300312 MAX 0.3289 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15608.1 LOAD: AVG 0.300312 MAX 0.3289 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15608.1 LOAD: AVG 0.300312 MAX 0.316346 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15608.1 LDB: =============== DONE WITH MIGRATION ================ 15608.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44306000 382.201 -23.1673 -79.9981 -23.1673 -244.073 69.3287 -79.9981 69.3287 1058.78 GPRESSURE: 44306000 461.007 149.822 -95.9125 -29.991 -137.249 -82.3203 -118.626 205.696 912.707 PRESSAVG: 44306000 16.3415 35.8531 3.6598 35.8531 -3.56256 38.9413 3.6598 38.9413 -8.59156 GPRESSAVG: 44306000 16.0179 35.3382 -0.257249 38.0676 -1.60657 37.2543 4.85116 40.6041 -8.36608 TIMING: 44306000 CPU: 15610, 0.00849932/step Wall: 15610, 0.00849932/step, 13.4431 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44306000 1856.4255 10556.9991 6905.8445 80.8981 -67784.1721 -616.9116 0.0000 0.0000 21888.3535 -27112.5631 309.3632 -49000.9166 -26941.9028 311.3035 398.9685 412.1554 310370.9555 1.3958 2.0151 PRESSURE: 44306500 -38.5969 -267.021 -77.5804 -267.021 -522.403 127.352 -77.5804 127.352 245.808 GPRESSURE: 44306500 92.2684 -200.997 -1.58927 -246.365 -475.317 31.6998 -176.074 107.667 212.257 PRESSAVG: 44306500 -29.8366 37.6576 50.206 37.6576 -68.057 74.3025 50.206 74.3025 7.48315 GPRESSAVG: 44306500 -28.5063 39.2292 51.1524 35.5594 -69.1161 74.852 47.8278 75.4908 7.00868 TIMING: 44306500 CPU: 15614.3, 0.00849707/step Wall: 15614.3, 0.00849707/step, 13.4384 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44306500 1816.9374 10272.5214 6885.0361 81.8405 -67638.8575 -699.8336 0.0000 0.0000 21943.0651 -27339.2907 310.1364 -49282.3558 -27170.0029 310.2801 -105.0639 -56.9304 311726.3464 -30.1368 -30.2046 PRESSURE: 44307000 -560.926 81.3904 56.6996 81.3904 -731.762 163.974 56.6996 163.974 -766.761 GPRESSURE: 44307000 -442.309 16.6179 98.0838 -50.5266 -945.545 263.721 187.786 136.118 -647.987 PRESSAVG: 44307000 33.006 -14.3936 34.1528 -14.3936 -12.4525 16.5745 34.1528 16.5745 37.8934 GPRESSAVG: 44307000 33.7901 -16.3228 34.5448 -11.2067 -14.1357 17.2153 34.3986 15.9982 39.0418 TIMING: 44307000 CPU: 15618.5, 0.00847636/step Wall: 15618.5, 0.00847636/step, 13.4044 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44307000 1930.0206 10222.4743 6872.7238 83.9317 -67767.1990 -660.0176 0.0000 0.0000 22127.4328 -27190.6335 312.7422 -49318.0662 -27008.8713 310.5817 -686.4828 -678.6137 311048.0720 19.4823 19.5654 LDB: ============= START OF LOAD BALANCING ============== 15621.3 LDB: ============== END OF LOAD BALANCING =============== 15621.3 LDB: =============== DONE WITH MIGRATION ================ 15621.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15621.7 LDB: Largest compute 1414 load 0.043714 is 14.6% of average load 0.300224 LDB: Average compute 0.010276 is 3.4% of average load 0.300224 LDB: TIME 15621.7 LOAD: AVG 0.300224 MAX 0.328552 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15621.7 LOAD: AVG 0.300224 MAX 0.328552 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15621.7 LOAD: AVG 0.300224 MAX 0.315972 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15621.7 LDB: =============== DONE WITH MIGRATION ================ 15621.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44307500 -109.373 147.718 -29.983 147.718 -562.737 8.86599 -29.983 8.86599 -432.175 GPRESSURE: 44307500 8.19184 269.185 -30.9992 -94.7898 -465.132 -54.6567 106.211 7.86946 -534.188 PRESSAVG: 44307500 12.8868 -29.2101 61.72 -29.2101 -57.6456 83.5257 61.72 83.5257 20.1448 GPRESSAVG: 44307500 13.0616 -28.4439 63.0112 -31.9296 -56.9604 83.7181 62.9925 80.7772 21.7368 TIMING: 44307500 CPU: 15622.7, 0.00846376/step Wall: 15622.7, 0.00846376/step, 13.3833 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44307500 1886.9188 10302.5312 6866.0047 79.8212 -67469.3888 -860.8179 0.0000 0.0000 21953.8754 -27241.0554 310.2892 -49194.9308 -27069.8356 310.4492 -368.0948 -330.3763 310399.6513 -8.2046 -7.3873 PRESSURE: 44308000 139.68 -534.916 -225.387 -534.916 -598.74 289.605 -225.387 289.605 -95.5036 GPRESSURE: 44308000 44.1266 -193.609 -137.707 -594.554 -501.205 365.362 -168.799 -52.2017 -55.2385 PRESSAVG: 44308000 -9.95279 -43.9591 30.6629 -43.9591 23.7882 -0.235412 30.6629 -0.235412 11.0361 GPRESSAVG: 44308000 -9.31757 -43.6962 31.5287 -45.0487 21.6756 -0.714524 30.4082 -1.05144 10.9356 TIMING: 44308000 CPU: 15627, 0.00848433/step Wall: 15627, 0.00848433/step, 13.4147 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44308000 1831.3301 10315.2051 6900.2489 80.4769 -67385.8585 -746.0586 0.0000 0.0000 22009.1728 -26995.4832 311.0708 -49004.6560 -26808.4141 311.0031 -184.8547 -170.7722 311233.9741 8.2905 7.7645 PRESSURE: 44308500 109.783 490.3 436.869 490.3 -595.196 -322.925 436.869 -322.925 329.198 GPRESSURE: 44308500 17.2301 243.007 429.56 553.676 -423.641 -116 267.9 -255.835 292.075 PRESSAVG: 44308500 26.015 -22.7167 65.9253 -22.7167 -13.3082 31.3316 65.9253 31.3316 26.5779 GPRESSAVG: 44308500 24.6011 -22.3454 65.9997 -21.9928 -10.7615 29.7105 66.4885 32.9712 27.8514 TIMING: 44308500 CPU: 15631.2, 0.00845663/step Wall: 15631.2, 0.00845663/step, 13.3697 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44308500 1890.3276 10240.3216 6885.9892 89.4224 -67854.2155 -552.8807 0.0000 0.0000 21892.1066 -27408.9289 309.4162 -49301.0354 -27233.8930 311.2457 -52.0719 -38.1118 309373.6182 13.0949 13.8970 LDB: ============= START OF LOAD BALANCING ============== 15634.9 LDB: ============== END OF LOAD BALANCING =============== 15634.9 LDB: =============== DONE WITH MIGRATION ================ 15634.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15635.2 LDB: Largest compute 140 load 0.044613 is 14.8% of average load 0.301360 LDB: Average compute 0.010285 is 3.4% of average load 0.301360 LDB: TIME 15635.2 LOAD: AVG 0.30136 MAX 0.322904 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15635.2 LOAD: AVG 0.30136 MAX 0.322904 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15635.2 LOAD: AVG 0.30136 MAX 0.317628 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15635.2 LDB: =============== DONE WITH MIGRATION ================ 15635.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44309000 -21.4077 -58.8782 -131.991 -58.8782 -231.602 105.829 -131.991 105.829 -32.8693 GPRESSURE: 44309000 -12.973 49.8802 -84.563 -70.0191 -236.787 79.9098 -140.778 158.758 1.37128 PRESSAVG: 44309000 0.069462 -58.9981 30.6112 -58.9981 -6.88545 85.7164 30.6112 85.7164 -12.6399 GPRESSAVG: 44309000 -0.654136 -60.4166 31.4342 -59.4407 -6.35957 86.9731 29.1236 87.0153 -13.0924 TIMING: 44309000 CPU: 15635.4, 0.00845799/step Wall: 15635.4, 0.008458/step, 13.3707 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44309000 1839.2924 10232.0570 6888.1654 93.0008 -67478.6449 -917.6203 0.0000 0.0000 22066.9667 -27276.7829 311.8876 -49343.7496 -27094.0659 310.5278 -95.2932 -82.7962 311242.6644 -6.4853 -6.7020 PRESSURE: 44309500 668.334 171.239 219.173 171.239 228.029 273.35 219.173 273.35 -138.075 GPRESSURE: 44309500 641.027 43.8401 149.846 69.1307 381.084 374.45 148.754 179.072 -199.887 PRESSAVG: 44309500 -28.297 -20.4568 -4.12957 -20.4568 35.4678 9.4635 -4.12957 9.4635 14.4969 GPRESSAVG: 44309500 -27.2176 -19.4032 -6.09801 -19.5498 35.1009 7.01705 -2.39883 7.39167 13.9094 TIMING: 44309500 CPU: 15639.6, 0.00842047/step Wall: 15639.6, 0.00842047/step, 13.3102 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44309500 1885.9477 10321.2819 6854.5250 80.1768 -67878.7348 -677.9657 0.0000 0.0000 22008.0129 -27406.7562 311.0544 -49414.7691 -27238.7063 309.9913 252.7626 274.0744 309677.7843 7.2226 7.2642 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 -636.212 406.333 -53.3474 406.333 -208.535 46.1347 -53.3474 46.1347 -24.3475 GPRESSURE: 44310000 -738.263 213.699 -59.3403 411.574 3.56125 92.0821 63.0398 125.762 -63.2121 PRESSAVG: 44310000 11.0863 -23.152 62.0115 -23.152 -23.0539 60.9276 62.0115 60.9276 12.6219 GPRESSAVG: 44310000 9.86448 -22.7802 62.3234 -23.5248 -21.086 62.5889 61.4725 60.9772 9.92079 TIMING: 44310000 CPU: 15643.9, 0.00847742/step Wall: 15643.9, 0.00847742/step, 13.399 hours remaining, 3856.847656 MB of memory 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 1842.3971 10479.5930 6841.1814 95.2961 -67626.4019 -767.8000 0.0000 0.0000 21953.0291 -27182.7051 310.2773 -49135.7343 -27005.1413 310.5694 -289.6981 -265.9713 312105.8700 0.2181 -0.4336 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44310000 LDB: ============= START OF LOAD BALANCING ============== 15648.4 LDB: ============== END OF LOAD BALANCING =============== 15648.4 LDB: =============== DONE WITH MIGRATION ================ 15648.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15648.7 LDB: Largest compute 2882 load 0.042033 is 14.0% of average load 0.300190 LDB: Average compute 0.010230 is 3.4% of average load 0.300190 LDB: TIME 15648.7 LOAD: AVG 0.30019 MAX 0.321963 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15648.7 LOAD: AVG 0.30019 MAX 0.321963 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15648.7 LOAD: AVG 0.30019 MAX 0.316429 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15648.7 LDB: =============== DONE WITH MIGRATION ================ 15648.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44310500 524.605 36.5156 -276.176 36.5156 264.58 -209.091 -276.176 -209.091 -21.4991 GPRESSURE: 44310500 458.005 -135.746 -290.609 -52.8499 393.247 -104.886 -225.932 -189.356 -36.6017 PRESSAVG: 44310500 1.19578 -30.6265 -62.5017 -30.6265 -75.006 -11.3644 -62.5017 -11.3644 22.0382 GPRESSAVG: 44310500 1.6319 -31.7134 -59.553 -30.5245 -74.0049 -9.98965 -60.1913 -14.5771 20.909 TIMING: 44310500 CPU: 15648.1, 0.00847516/step Wall: 15648.1, 0.00847516/step, 13.3943 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44310500 1908.9583 10467.7525 6833.1359 93.2899 -68179.2932 -397.7342 0.0000 0.0000 22105.0679 -27168.8228 312.4261 -49273.8907 -26999.5569 311.2079 255.8952 271.5503 310082.7045 -17.2573 -17.1547 PRESSURE: 44311000 -87.1442 -290.396 175.165 -290.396 160.091 -2.44501 175.165 -2.44501 260.555 GPRESSURE: 44311000 66.2901 -298.291 194.643 -25.2901 69.7575 -129.552 4.20567 44.1696 248.181 PRESSAVG: 44311000 72.292 9.79658 -46.3499 9.79658 -26.5989 -8.98305 -46.3499 -8.98305 -10.4857 GPRESSAVG: 44311000 71.632 13.2578 -45.7895 9.43849 -25.6821 -10.8819 -43.6291 -8.35535 -9.94873 TIMING: 44311000 CPU: 15652.3, 0.00844568/step Wall: 15652.3, 0.00844568/step, 13.3465 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44311000 1879.3317 10432.0482 6824.1888 84.4519 -67788.2978 -643.8871 0.0000 0.0000 22068.5986 -27143.5657 311.9107 -49212.1642 -26977.0925 311.2057 111.1674 128.0763 311201.8556 11.7358 12.0004 PRESSURE: 44311500 456.506 211.069 -12.468 211.069 366.042 -242.654 -12.468 -242.654 75.4665 GPRESSURE: 44311500 454.925 78.0956 6.45981 236.001 491.204 -114.805 -164.661 -266.985 24.0244 PRESSAVG: 44311500 41.0983 19.855 16.9189 19.855 -45.1455 30.704 16.9189 30.704 -10.8275 GPRESSAVG: 44311500 42.1713 20.9996 16.3077 21.926 -44.1631 29.4164 14.444 29.6777 -9.27137 TIMING: 44311500 CPU: 15656.6, 0.00844789/step Wall: 15656.6, 0.00844788/step, 13.3488 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44311500 1824.6054 10388.3411 6831.4439 78.3334 -67886.8146 -542.1135 0.0000 0.0000 21822.8723 -27483.3319 308.4377 -49306.2043 -27322.0707 310.9193 299.3380 323.3847 310331.5512 -4.9582 -3.7544 LDB: ============= START OF LOAD BALANCING ============== 15661.9 LDB: ============== END OF LOAD BALANCING =============== 15661.9 LDB: =============== DONE WITH MIGRATION ================ 15661.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15662.2 LDB: Largest compute 140 load 0.042004 is 14.0% of average load 0.299833 LDB: Average compute 0.010239 is 3.4% of average load 0.299833 LDB: TIME 15662.2 LOAD: AVG 0.299833 MAX 0.325599 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15662.2 LOAD: AVG 0.299833 MAX 0.325599 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15662.2 LOAD: AVG 0.299833 MAX 0.316141 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15662.3 LDB: =============== DONE WITH MIGRATION ================ 15662.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44312000 540.508 431.779 -33.5391 431.779 847.003 69.7927 -33.5391 69.7927 62.6016 GPRESSURE: 44312000 538.086 152.018 -142.141 316.599 732.761 -7.82915 -20.5914 51.0461 215.072 PRESSAVG: 44312000 2.21421 2.35887 -11.3011 2.35887 -28.6612 -23.1639 -11.3011 -23.1639 -17.2017 GPRESSAVG: 44312000 0.977285 2.01023 -10.6088 2.21445 -28.7777 -24.643 -13.8519 -22.1208 -17.714 TIMING: 44312000 CPU: 15660.8, 0.00846167/step Wall: 15660.8, 0.00846167/step, 13.3694 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44312000 1892.9424 10414.2172 6870.9756 80.4883 -68001.6024 -438.2174 0.0000 0.0000 21760.9553 -27420.2409 307.5626 -49181.1962 -27261.6917 309.2954 483.3708 495.3062 310213.9597 -14.5495 -15.1715 PRESSURE: 44312500 900.005 101.617 -40.704 101.617 267.595 -512.354 -40.704 -512.354 -118.213 GPRESSURE: 44312500 834.64 22.0762 -159.4 -17.0712 330.087 -470.552 5.63713 -288.488 -106.079 PRESSAVG: 44312500 42.0802 48.5591 -30.866 48.5591 -82.867 -43.8323 -30.866 -43.8323 -19.1058 GPRESSAVG: 44312500 42.5858 50.5002 -30.7908 46.338 -83.8866 -42.9858 -30.9199 -44.2399 -18.6002 TIMING: 44312500 CPU: 15665, 0.00841629/step Wall: 15665, 0.00841629/step, 13.2966 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44312500 1825.0576 10315.4297 6818.0958 87.0778 -67834.0831 -579.4314 0.0000 0.0000 22004.6122 -27363.2414 311.0063 -49367.8536 -27195.0740 309.1319 349.7958 352.8826 311183.7413 -19.9642 -19.9670 PRESSURE: 44313000 -425.206 -100.964 -6.94932 -100.964 174.216 -29.1299 -6.94932 -29.1299 -152.359 GPRESSURE: 44313000 -447.694 -39.179 94.2841 -201.783 168.134 -3.22685 -4.32429 -89.0209 17.7668 PRESSAVG: 44313000 62.2501 18.3722 -51.1385 18.3722 -23.3139 52.7102 -51.1385 52.7102 23.1975 GPRESSAVG: 44313000 61.3488 16.3905 -50.8172 20.7148 -23.3431 51.7217 -50.1378 52.005 23.0228 TIMING: 44313000 CPU: 15669.2, 0.00844197/step Wall: 15669.2, 0.00844197/step, 13.336 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44313000 1891.2296 10433.4680 6866.2463 81.3391 -67597.0400 -740.5217 0.0000 0.0000 21925.6242 -27139.6545 309.8899 -49065.2787 -26969.9279 309.3701 -134.4497 -87.2644 310673.4365 20.7112 20.3428 PRESSURE: 44313500 -104.111 -251.726 38.4115 -251.726 -65.0149 -86.5382 38.4115 -86.5382 -55.8146 GPRESSURE: 44313500 -131.819 -261.802 -1.25197 -166.464 2.57346 -15.9295 139.722 -284.819 -96.2662 PRESSAVG: 44313500 62.138 -5.80629 8.09196 -5.80629 -34.825 27.379 8.09196 27.379 33.1986 GPRESSAVG: 44313500 63.4354 -5.6225 8.88095 -7.42498 -35.6869 28.6292 6.58636 27.0741 32.7311 TIMING: 44313500 CPU: 15673.5, 0.0084698/step Wall: 15673.5, 0.0084698/step, 13.3788 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44313500 1897.6864 10404.9966 6875.2296 74.2839 -67918.5219 -539.7396 0.0000 0.0000 22098.4975 -27107.5673 312.3333 -49206.0649 -26925.5437 310.5149 -74.9802 -75.1705 312059.6774 20.1705 20.1599 LDB: ============= START OF LOAD BALANCING ============== 15675.4 LDB: ============== END OF LOAD BALANCING =============== 15675.4 LDB: =============== DONE WITH MIGRATION ================ 15675.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15675.8 LDB: Largest compute 2942 load 0.044427 is 14.8% of average load 0.299762 LDB: Average compute 0.010223 is 3.4% of average load 0.299762 LDB: TIME 15675.8 LOAD: AVG 0.299762 MAX 0.329947 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15675.8 LOAD: AVG 0.299762 MAX 0.329947 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15675.8 LOAD: AVG 0.299762 MAX 0.315945 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15675.8 LDB: =============== DONE WITH MIGRATION ================ 15675.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44314000 -396.593 191.376 211.266 191.376 -229.195 -86.6035 211.266 -86.6035 -429.863 GPRESSURE: 44314000 -406.365 -25.3291 56.7631 533.933 -391.272 -109.854 228.447 -103.736 -208.6 PRESSAVG: 44314000 -36.532 15.4328 2.5967 15.4328 -47.2062 22.7682 2.5967 22.7682 -18.8657 GPRESSAVG: 44314000 -36.1659 14.136 1.09959 16.5821 -47.0817 24.6006 5.46948 24.3275 -19.1952 TIMING: 44314000 CPU: 15677.7, 0.00852847/step Wall: 15677.7, 0.00852847/step, 13.4702 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44314000 1860.2829 10329.3709 6852.9295 82.7412 -67683.6523 -769.3178 0.0000 0.0000 21949.7289 -27377.9166 310.2306 -49327.6455 -27201.8057 310.0584 -351.8836 -335.4123 311034.7250 -34.2013 -34.1476 PRESSURE: 44314500 551.049 48.947 -51.103 48.947 798.909 490.963 -51.103 490.963 -16.7325 GPRESSURE: 44314500 564.805 -242.156 -66.9829 89.7192 735.554 498.258 -87.7109 352.703 58.0495 PRESSAVG: 44314500 16.0945 -1.58797 14.8616 -1.58797 11.6627 24.0656 14.8616 24.0656 7.29014 GPRESSAVG: 44314500 17.3981 -3.3017 13.3708 -0.242303 10.8174 23.6831 12.2067 21.6937 7.16679 TIMING: 44314500 CPU: 15682, 0.00849708/step Wall: 15682, 0.00849708/step, 13.4195 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44314500 1830.7957 10430.4174 6898.7872 82.1596 -67825.3690 -553.0383 0.0000 0.0000 21739.9675 -27396.2799 307.2659 -49136.2474 -27237.8265 309.6746 444.4084 452.8029 311060.3955 11.6824 11.7941 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 416.341 187.441 -9.4255 187.441 1.28666 280.245 -9.4255 280.245 578.645 GPRESSURE: 44315000 411.869 180.786 170.5 159.016 66.7924 224.502 -233.971 168.536 550.795 PRESSAVG: 44315000 39.7415 -27.5841 61.4946 -27.5841 6.2928 13.7372 61.4946 13.7372 -13.002 GPRESSAVG: 44315000 40.8223 -25.9725 61.854 -28.45 5.85341 13.6998 63.0619 14.4411 -14.4155 TIMING: 44315000 CPU: 15686.2, 0.00850876/step Wall: 15686.2, 0.00850876/step, 13.4367 hours remaining, 3856.847656 MB of memory 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 1892.9123 10264.5731 6817.4278 78.1800 -67734.3574 -592.4269 0.0000 0.0000 21771.7239 -27501.9670 307.7148 -49273.6909 -27330.3882 309.9579 332.0909 343.1519 309096.9599 11.0108 10.7534 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44315000 LDB: ============= START OF LOAD BALANCING ============== 15689 LDB: ============== END OF LOAD BALANCING =============== 15689 LDB: =============== DONE WITH MIGRATION ================ 15689 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15689.4 LDB: Largest compute 490 load 0.040831 is 13.6% of average load 0.299378 LDB: Average compute 0.010253 is 3.4% of average load 0.299378 LDB: TIME 15689.4 LOAD: AVG 0.299378 MAX 0.322886 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15689.4 LOAD: AVG 0.299378 MAX 0.322886 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15689.4 LOAD: AVG 0.299378 MAX 0.315725 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15689.4 LDB: =============== DONE WITH MIGRATION ================ 15689.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44315500 137.377 444.971 110.155 444.971 31.1803 6.99139 110.155 6.99139 -288.956 GPRESSURE: 44315500 171.946 493.213 -58.3387 228.96 -88.7836 12.5911 -162.461 143.845 -174.515 PRESSAVG: 44315500 32.1158 23.2898 56.9103 23.2898 -0.753034 -5.54193 56.9103 -5.54193 8.31447 GPRESSAVG: 44315500 31.1807 25.453 56.2244 21.454 -0.114395 -4.14674 56.1032 -5.08647 8.45811 TIMING: 44315500 CPU: 15690.5, 0.00848638/step Wall: 15690.5, 0.00848638/step, 13.4002 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44315500 1852.5317 10240.1952 6881.5901 72.7171 -67856.9638 -651.1976 0.0000 0.0000 21946.9082 -27514.2190 310.1908 -49461.1273 -27337.0887 309.9856 -40.1328 -30.4508 309976.6307 13.2258 13.1748 PRESSURE: 44316000 -427.528 -50.0539 91.2631 -50.0539 -231.519 -195.343 91.2631 -195.343 -495.419 GPRESSURE: 44316000 -564.75 -38.8501 -4.14196 39.0874 -82.0352 -111.324 96.9622 -181.745 -459.819 PRESSAVG: 44316000 -15.609 33.8381 -7.75997 33.8381 67.9457 18.0614 -7.75997 18.0614 17.4497 GPRESSAVG: 44316000 -17.1901 34.283 -8.27868 32.6389 69.7832 15.2806 -7.76225 18.9615 15.7847 TIMING: 44316000 CPU: 15694.7, 0.0084696/step Wall: 15694.7, 0.0084696/step, 13.3726 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44316000 1881.4350 10261.1675 6896.7400 79.6771 -68018.1179 -701.6767 0.0000 0.0000 21895.9884 -27704.7867 309.4711 -49600.7750 -27533.1940 307.8639 -384.8219 -368.8682 309965.3256 23.2621 22.7926 PRESSURE: 44316500 0.103262 30.4379 -229.03 30.4379 -202.238 -307.683 -229.03 -307.683 299.925 GPRESSURE: 44316500 159.922 -95.2663 -290.133 74.4872 -166.012 -108.132 -256.146 -347.383 270.731 PRESSAVG: 44316500 -41.0462 -17.1708 -1.76035 -17.1708 97.5045 -40.332 -1.76035 -40.332 5.52038 GPRESSAVG: 44316500 -38.2057 -16.8322 -0.876557 -16.689 98.2687 -41.5464 0.48245 -39.5872 7.67235 TIMING: 44316500 CPU: 15699, 0.0085268/step Wall: 15699, 0.0085268/step, 13.4617 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44316500 1847.2183 10356.9344 6815.0691 90.9281 -67894.9229 -698.6358 0.0000 0.0000 21969.2034 -27514.2055 310.5059 -49483.4089 -27346.7544 308.4859 32.5968 88.2138 310185.3556 20.6596 22.5785 LDB: ============= START OF LOAD BALANCING ============== 15702.6 LDB: ============== END OF LOAD BALANCING =============== 15702.6 LDB: =============== DONE WITH MIGRATION ================ 15702.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15703 LDB: Largest compute 140 load 0.042996 is 14.4% of average load 0.299497 LDB: Average compute 0.010251 is 3.4% of average load 0.299497 LDB: TIME 15703 LOAD: AVG 0.299497 MAX 0.326056 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15703 LOAD: AVG 0.299497 MAX 0.326056 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15703 LOAD: AVG 0.299497 MAX 0.315788 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15703 LDB: =============== DONE WITH MIGRATION ================ 15703 Info: useSync: 1 useProxySync: 0 PRESSURE: 44317000 -95.113 -38.6286 -378.54 -38.6286 -493.92 52.0411 -378.54 52.0411 -341.772 GPRESSURE: 44317000 -166.513 56.7665 -257.932 -77.5217 -575.23 95.8091 -389.652 -43.2853 -147.787 PRESSAVG: 44317000 -22.634 13.9172 -17.6166 13.9172 -19.9914 41.4811 -17.6166 41.4811 12.22 GPRESSAVG: 44317000 -23.431 14.0607 -19.0567 13.9551 -19.158 41.0647 -16.4074 41.6627 11.6742 TIMING: 44317000 CPU: 15703.2, 0.00850484/step Wall: 15703.2, 0.00850484/step, 13.4258 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44317000 1862.3948 10362.7563 6926.1085 89.2638 -67654.4773 -796.2006 0.0000 0.0000 21879.3200 -27330.8344 309.2355 -49210.1544 -27158.6772 309.4496 -310.2683 -296.5099 311604.8579 -10.1351 -10.3049 PRESSURE: 44317500 -94.9176 -81.2969 582.18 -81.2969 292.32 68.2067 582.18 68.2067 33.935 GPRESSURE: 44317500 -190.727 -69.2137 669.68 -45.4861 452.314 -16.4032 326.996 150.938 42.9042 PRESSAVG: 44317500 -30.1198 19.8979 29.8802 19.8979 -7.21881 -25.5663 29.8802 -25.5663 -14.7998 GPRESSAVG: 44317500 -29.5567 19.7211 29.8648 21.3755 -7.79788 -26.581 28.0533 -22.5082 -13.426 TIMING: 44317500 CPU: 15707.4, 0.00843609/step Wall: 15707.4, 0.00843609/step, 13.3161 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44317500 1870.5082 10266.8450 6883.0249 90.2074 -67776.1815 -675.6126 0.0000 0.0000 21785.8872 -27555.3214 307.9149 -49341.2086 -27389.9983 309.5583 77.1126 101.4969 312206.1840 -17.3795 -16.9269 PRESSURE: 44318000 -471.443 -110.331 457.444 -110.331 -324.859 -75.4637 457.444 -75.4637 358.692 GPRESSURE: 44318000 -395.059 133.711 431.149 -67.8393 -472.937 8.27347 410.658 -180.446 433.085 PRESSAVG: 44318000 25.7787 11.052 96.2598 11.052 39.0168 -5.79721 96.2598 -5.79721 -19.863 GPRESSAVG: 44318000 26.363 12.0406 95.2858 9.98619 39.7852 -4.15301 99.2167 -7.10412 -19.6148 TIMING: 44318000 CPU: 15711.6, 0.00841837/step Wall: 15711.6, 0.00841837/step, 13.287 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44318000 1832.1259 10466.9321 6885.2628 81.4416 -67885.4142 -702.2425 0.0000 0.0000 21854.3714 -27467.5230 308.8829 -49321.8943 -27289.8910 309.7662 -145.8700 -144.9700 309991.1116 14.9775 15.5112 LDB: ============= START OF LOAD BALANCING ============== 15716.2 LDB: ============== END OF LOAD BALANCING =============== 15716.2 LDB: =============== DONE WITH MIGRATION ================ 15716.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15716.5 LDB: Largest compute 103 load 0.043649 is 14.5% of average load 0.301796 LDB: Average compute 0.010280 is 3.4% of average load 0.301796 LDB: TIME 15716.5 LOAD: AVG 0.301796 MAX 0.333879 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15716.5 LOAD: AVG 0.301796 MAX 0.333879 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15716.5 LOAD: AVG 0.301796 MAX 0.31835 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15716.5 LDB: =============== DONE WITH MIGRATION ================ 15716.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44318500 -294.063 -55.1686 241.621 -55.1686 211.74 -110.44 241.621 -110.44 -469.278 GPRESSURE: 44318500 -287.587 4.53737 408.881 -119.466 241.222 19.3888 208.056 -50.6083 -438.895 PRESSAVG: 44318500 12.9829 -61.1788 28.7116 -61.1788 40.6034 63.3045 28.7116 63.3045 -5.92116 GPRESSAVG: 44318500 14.3849 -62.7726 29.3613 -60.4132 39.2145 64.4812 27.4005 60.7222 -3.27431 TIMING: 44318500 CPU: 15715.9, 0.0085226/step Wall: 15715.9, 0.0085226/step, 13.4503 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44318500 1848.6344 10215.3550 6854.6517 84.8941 -67901.6362 -627.4430 0.0000 0.0000 21997.8242 -27527.7197 310.9104 -49525.5440 -27346.9360 309.2191 -183.8674 -161.7532 311398.0093 15.8884 16.7750 PRESSURE: 44319000 -68.4989 -193.272 -7.30453 -193.272 564.959 -200.683 -7.30453 -200.683 50.1036 GPRESSURE: 44319000 -99.9213 -180.001 168.686 -203.15 525.274 -365.245 -168.376 -0.364241 209.956 PRESSAVG: 44319000 -70.2506 -15.0213 18.3568 -15.0213 65.1632 51.9639 18.3568 51.9639 26.9047 GPRESSAVG: 44319000 -72.0121 -16.0726 16.8253 -14.9695 67.0319 48.9822 18.6896 55.0929 26.4258 TIMING: 44319000 CPU: 15720.1, 0.00846747/step Wall: 15720.1, 0.00846747/step, 13.3621 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44319000 1859.2695 10359.5532 6843.9248 79.9610 -67669.8070 -739.1070 0.0000 0.0000 21798.0760 -27468.1295 308.0872 -49266.2055 -27294.5598 308.7022 182.1878 211.7696 310292.7938 7.2724 7.1485 PRESSURE: 44319500 140.543 -125.321 42.2901 -125.321 -432.473 224.155 42.2901 224.155 -446.588 GPRESSURE: 44319500 77.8705 -159.535 188.858 -141.351 -340.618 30.681 -88.4632 306.628 -458.783 PRESSAVG: 44319500 34.8468 -3.68189 -37.9151 -3.68189 -13.9045 31.1828 -37.9151 31.1828 -19.9145 GPRESSAVG: 44319500 35.0982 -2.13623 -38.1849 -4.00206 -13.2048 32.7231 -35.3064 32.121 -19.4522 TIMING: 44319500 CPU: 15724.4, 0.00848076/step Wall: 15724.4, 0.00848076/step, 13.3819 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44319500 1915.3401 10214.2812 6886.9936 84.5588 -67901.6154 -515.6727 0.0000 0.0000 21997.4643 -27318.6502 310.9053 -49316.1145 -27145.0278 309.3802 -246.1729 -240.5103 312110.0768 0.3426 0.8137 LDB: ============= START OF LOAD BALANCING ============== 15729.7 LDB: ============== END OF LOAD BALANCING =============== 15729.7 LDB: =============== DONE WITH MIGRATION ================ 15729.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15730.1 LDB: Largest compute 89 load 0.042282 is 14.1% of average load 0.300134 LDB: Average compute 0.010256 is 3.4% of average load 0.300134 LDB: TIME 15730.1 LOAD: AVG 0.300134 MAX 0.323659 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15730.1 LOAD: AVG 0.300134 MAX 0.323659 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15730.1 LOAD: AVG 0.300134 MAX 0.31645 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15730.1 LDB: =============== DONE WITH MIGRATION ================ 15730.1 Info: useSync: 1 useProxySync: 0 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 436.36 6.17955 -96.2287 6.17955 164.04 195.943 -96.2287 195.943 7.97964 GPRESSURE: 44320000 453.389 30.6177 -33.1949 -228.642 246.159 135.784 62.6699 414.575 -44.1986 PRESSAVG: 44320000 -8.99382 14.8984 -0.0189339 14.8984 41.7619 84.2694 -0.0189339 84.2694 -18.8625 GPRESSAVG: 44320000 -7.42391 14.3413 -1.197 15.6182 40.9725 86.5941 -2.48867 84.9308 -19.4975 TIMING: 44320000 CPU: 15728.6, 0.00853653/step Wall: 15728.6, 0.00853653/step, 13.4688 hours remaining, 3856.847656 MB of memory 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 1856.4111 10249.2172 6894.0774 90.5623 -67420.0063 -822.5295 0.0000 0.0000 21982.9383 -27169.3295 310.7000 -49152.2678 -26994.5233 310.6557 202.7931 218.4498 310600.0742 4.6352 4.6837 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44320000 PRESSURE: 44320500 -141.809 -243.857 169.518 -243.857 -433.567 -372.918 169.518 -372.918 -316.687 GPRESSURE: 44320500 -16.3982 -148.529 151.507 -158.304 -460.492 -200.751 127.075 -430.448 -323.952 PRESSAVG: 44320500 35.3462 -4.65463 9.79224 -4.65463 -32.3025 -33.1149 9.79224 -33.1149 6.70778 GPRESSAVG: 44320500 35.7932 -3.42053 11.1686 -6.09822 -31.521 -34.6057 11.4369 -35.8943 6.94607 TIMING: 44320500 CPU: 15732.9, 0.00844258/step Wall: 15732.9, 0.00844258/step, 13.3193 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44320500 1918.3813 10430.8942 6844.2265 93.8669 -67650.1051 -770.4162 0.0000 0.0000 21886.8301 -27246.3223 309.3416 -49133.1524 -27081.4239 310.6151 -297.3545 -266.9472 311361.6955 3.2505 3.7394 PRESSURE: 44321000 -407.342 33.9934 -34.5777 33.9934 -476.971 539.616 -34.5777 539.616 -158.244 GPRESSURE: 44321000 -392.381 147.758 -65.4096 10.123 -634.811 473.53 -43.8608 363.582 -13.8213 PRESSAVG: 44321000 62.473 14.1622 -8.37132 14.1622 -71.1894 -0.213534 -8.37132 -0.213533 3.7709 GPRESSAVG: 44321000 62.719 12.6989 -8.80509 14.5568 -69.2597 -0.67197 -7.86698 0.0923049 3.42137 TIMING: 44321000 CPU: 15737.1, 0.00849896/step Wall: 15737.1, 0.00849896/step, 13.4071 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44321000 1887.1855 10416.6287 6869.8121 91.2673 -67567.1030 -729.1866 0.0000 0.0000 21972.5341 -27058.8619 310.5529 -49031.3960 -26887.2276 310.9941 -347.5187 -347.0045 312222.4045 -1.6485 -1.0398 PRESSURE: 44321500 -515.405 307.831 30.0246 307.831 -827.671 76.0755 30.0246 76.0755 132.924 GPRESSURE: 44321500 -442.657 342.048 52.8817 229.618 -788.681 60.5311 -110.322 79.9192 139.202 PRESSAVG: 44321500 -9.18652 44.5811 -2.96856 44.5811 -65.2188 62.4301 -2.96856 62.4301 -15.8799 GPRESSAVG: 44321500 -8.53891 43.9258 -2.78655 45.8139 -67.3074 61.7531 -3.63964 65.3063 -16.4203 TIMING: 44321500 CPU: 15741.3, 0.00843953/step Wall: 15741.3, 0.00843953/step, 13.3122 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44321500 1883.6826 10429.4883 6854.9487 90.6137 -67777.0264 -553.5011 0.0000 0.0000 21958.3847 -27113.4095 310.3530 -49071.7942 -26937.8763 310.7996 -403.3838 -364.0454 311661.1177 -30.0951 -30.7555 LDB: ============= START OF LOAD BALANCING ============== 15743.3 LDB: ============== END OF LOAD BALANCING =============== 15743.3 LDB: =============== DONE WITH MIGRATION ================ 15743.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15743.7 LDB: Largest compute 2939 load 0.040175 is 13.4% of average load 0.298831 LDB: Average compute 0.010196 is 3.4% of average load 0.298831 LDB: TIME 15743.7 LOAD: AVG 0.298831 MAX 0.325603 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15743.7 LOAD: AVG 0.298831 MAX 0.325603 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15743.7 LOAD: AVG 0.298831 MAX 0.315166 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15743.7 LDB: =============== DONE WITH MIGRATION ================ 15743.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44322000 -59.0623 234.967 114.005 234.967 -438.861 517.654 114.005 517.654 -212.249 GPRESSURE: 44322000 27.5845 238.674 -22.0647 151.796 -490.75 525.829 171.714 136.66 -242.679 PRESSAVG: 44322000 55.6917 12.528 -0.671464 12.528 -39.6848 57.8734 -0.671464 57.8734 -6.58572 GPRESSAVG: 44322000 54.3109 14.0696 0.423084 10.5042 -40.5951 57.7772 0.851273 56.8712 -7.38463 TIMING: 44322000 CPU: 15745.6, 0.00843726/step Wall: 15745.6, 0.00843725/step, 13.3074 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44322000 1889.4562 10338.6575 6862.8391 74.2792 -67577.4498 -552.4020 0.0000 0.0000 21827.3775 -27137.2423 308.5013 -48964.6198 -26978.6851 310.2987 -236.7241 -235.2813 311837.7464 3.1404 2.1104 PRESSURE: 44322500 250.3 109.942 335.03 109.942 -175.151 363.679 335.03 363.679 195.156 GPRESSURE: 44322500 293.983 83.8336 520.946 137.336 -188.701 412.188 4.44558 197.131 252.113 PRESSAVG: 44322500 111.932 -31.2566 -4.70336 -31.2566 -48.9295 76.3928 -4.70336 76.3928 -43.3359 GPRESSAVG: 44322500 110.936 -31.092 -4.3948 -32.8673 -48.5445 77.9844 -6.05657 73.857 -42.4398 TIMING: 44322500 CPU: 15749.8, 0.00841967/step Wall: 15749.8, 0.00841967/step, 13.2785 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44322500 1879.5039 10296.6702 6923.9451 72.0476 -67741.7593 -611.2555 0.0000 0.0000 21841.5213 -27339.3267 308.7012 -49180.8480 -27163.4331 310.8449 90.1016 119.1317 311820.4458 6.5555 6.6506 PRESSURE: 44323000 -39.8894 -21.1433 2.09271 -21.1433 -3.11655 528.273 2.09271 528.273 -222.948 GPRESSURE: 44323000 116.654 -141.151 -73.7671 50.2368 -99.8954 308.872 -189.679 592.247 -269.844 PRESSAVG: 44323000 24.9611 35.8543 10.0492 35.8543 -4.10611 -2.20446 10.0492 -2.20446 -0.693306 GPRESSAVG: 44323000 22.0495 33.6821 9.4683 34.8853 -5.97646 -4.09491 10.4681 0.369906 -1.86674 TIMING: 44323000 CPU: 15754, 0.00850275/step Wall: 15754, 0.00850275/step, 13.4084 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44323000 1840.1567 10291.0470 6877.3107 84.5982 -67709.0238 -780.0648 0.0000 0.0000 22158.6869 -27237.2891 313.1840 -49395.9760 -27058.0856 310.5023 -88.6513 -84.3617 311533.6434 6.7206 4.7354 LDB: ============= START OF LOAD BALANCING ============== 15756.8 LDB: ============== END OF LOAD BALANCING =============== 15756.8 LDB: =============== DONE WITH MIGRATION ================ 15756.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15757.2 LDB: Largest compute 2970 load 0.044142 is 14.7% of average load 0.300206 LDB: Average compute 0.010247 is 3.4% of average load 0.300206 LDB: TIME 15757.2 LOAD: AVG 0.300206 MAX 0.323744 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15757.2 LOAD: AVG 0.300206 MAX 0.323744 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15757.2 LOAD: AVG 0.300206 MAX 0.31658 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15757.2 LDB: =============== DONE WITH MIGRATION ================ 15757.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44323500 351.822 137.791 319.843 137.791 131.287 57.1767 319.843 57.1767 666.2 GPRESSURE: 44323500 366.57 167.401 174.57 303.028 -12.6307 87.4397 348.545 -78.1012 838.456 PRESSAVG: 44323500 20.235 0.224653 79.1526 0.224653 -26.4399 3.9767 79.1526 3.9767 46.2521 GPRESSAVG: 44323500 21.1403 2.35169 79.1689 1.97397 -25.8863 3.48672 77.9288 3.59498 45.8629 TIMING: 44323500 CPU: 15758.3, 0.00846937/step Wall: 15758.3, 0.00846937/step, 13.3545 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44323500 1894.8090 10289.6436 6850.3170 65.9947 -67580.3103 -557.2026 0.0000 0.0000 22135.4390 -26901.3096 312.8554 -49036.7486 -26727.1947 310.9315 383.1027 397.4651 311614.5790 13.3491 13.7056 PRESSURE: 44324000 111.465 112.168 290.806 112.168 -251.497 -91.3065 290.806 -91.3065 -154.07 GPRESSURE: 44324000 101.624 119.911 166.081 267.051 -175.047 36.5179 216.811 -171.134 -207.111 PRESSAVG: 44324000 49.3378 61.0565 26.1001 61.0565 -23.926 -3.61904 26.1001 -3.61904 -16.925 GPRESSAVG: 44324000 47.5291 58.7715 25.181 62.2088 -22.0528 -3.3242 26.0736 -6.70534 -17.4824 TIMING: 44324000 CPU: 15762.5, 0.00841451/step Wall: 15762.5, 0.00841451/step, 13.2669 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44324000 1873.6653 10332.8076 6827.0534 72.1775 -67910.0955 -367.4258 0.0000 0.0000 21818.9107 -27352.9067 308.3817 -49171.8174 -27189.3309 310.1410 -98.0341 -93.5112 312392.2437 2.8289 2.6646 PRESSURE: 44324500 -1.25793 -285.454 -75.1799 -285.454 143.42 456.453 -75.1799 456.453 149.506 GPRESSURE: 44324500 67.8673 -244.541 -88.2858 -270.524 313.332 462.728 -212.682 306.756 -14.9323 PRESSAVG: 44324500 9.97302 72.0895 -9.38622 72.0895 8.2797 -8.56426 -9.38622 -8.56426 -8.7497 GPRESSAVG: 44324500 10.9105 71.5387 -10.4713 69.8571 8.4847 -9.71812 -9.06744 -8.18902 -9.99647 TIMING: 44324500 CPU: 15766.7, 0.00843207/step Wall: 15766.7, 0.00843207/step, 13.2934 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44324500 1851.6324 10309.9418 6847.4886 81.4163 -67678.4066 -643.0068 0.0000 0.0000 21887.9893 -27342.9451 309.3580 -49230.9344 -27174.6222 309.4664 97.2225 122.0890 310070.4967 3.1677 3.1329 LDB: ============= START OF LOAD BALANCING ============== 15770.3 LDB: ============== END OF LOAD BALANCING =============== 15770.3 LDB: =============== DONE WITH MIGRATION ================ 15770.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15770.7 LDB: Largest compute 2970 load 0.042834 is 14.2% of average load 0.300785 LDB: Average compute 0.010235 is 3.4% of average load 0.300785 LDB: TIME 15770.7 LOAD: AVG 0.300785 MAX 0.322906 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15770.7 LOAD: AVG 0.300785 MAX 0.322906 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15770.7 LOAD: AVG 0.300785 MAX 0.317273 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15770.7 LDB: =============== DONE WITH MIGRATION ================ 15770.7 Info: useSync: 1 useProxySync: 0 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 -762.109 -220.134 169.004 -220.134 -461.076 407.604 169.004 407.604 -491.1 GPRESSURE: 44325000 -592.797 -152.033 178.107 -259.879 -320.251 420.418 207.987 485.3 -693.466 PRESSAVG: 44325000 -4.15965 44.5974 -0.0612921 44.5974 -25.0687 36.2786 -0.0612921 36.2786 -6.36341 GPRESSAVG: 44325000 -4.52055 44.0434 1.52002 41.1354 -24.7722 37.2041 -0.47143 35.84 -7.24432 TIMING: 44325000 CPU: 15770.9, 0.00846361/step Wall: 15770.9, 0.00846361/step, 13.3419 hours remaining, 3856.847656 MB of memory 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 1813.4113 10370.7280 6885.7031 78.8168 -68004.4547 -589.4379 0.0000 0.0000 22001.0994 -27444.1340 310.9567 -49445.2334 -27270.4165 309.0433 -571.4283 -535.5043 311329.1824 -11.8639 -12.1790 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44325000 PRESSURE: 44325500 -388.042 -51.6013 79.3128 -51.6013 -284.285 -71.452 79.3128 -71.452 -100.781 GPRESSURE: 44325500 -192.654 -56.9594 -144.6 -220.093 -385.601 -4.81188 217.678 -155.136 -116.895 PRESSAVG: 44325500 -9.33802 22.6365 3.92138 22.6365 -71.2224 19.0695 3.92138 19.0695 -8.93852 GPRESSAVG: 44325500 -10.041 21.3875 1.08159 23.0142 -70.6935 16.8428 5.87609 19.0154 -7.48308 TIMING: 44325500 CPU: 15775.1, 0.00845521/step Wall: 15775.1, 0.00845522/step, 13.3275 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44325500 1889.5812 10317.6363 6874.4130 87.2480 -67712.9733 -694.2955 0.0000 0.0000 21573.1658 -27665.2246 304.9084 -49238.3904 -27498.8726 308.3755 -257.7027 -231.7165 312014.3377 -29.8330 -29.4059 PRESSURE: 44326000 389.571 -415.441 -262.242 -415.441 -488.118 -33.2307 -262.242 -33.2307 -114.266 GPRESSURE: 44326000 451.213 -404.697 -384.134 -425.792 -565.266 26.6799 -404.323 -21.3741 -59.3283 PRESSAVG: 44326000 31.3817 -10.3527 57.0301 -10.3527 -26.4099 69.407 57.0301 69.407 14.465 GPRESSAVG: 44326000 29.5215 -6.8484 57.3372 -11.1586 -27.1666 70.3661 55.14 68.7852 15.9361 TIMING: 44326000 CPU: 15779.4, 0.00843279/step Wall: 15779.4, 0.00843279/step, 13.291 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44326000 1828.5448 10312.6220 6856.6184 82.8158 -67947.2664 -525.7008 0.0000 0.0000 21869.0889 -27523.2773 309.0909 -49392.3663 -27353.4824 308.1343 -70.9378 -57.7937 310362.6348 6.4789 6.0970 LDB: ============= START OF LOAD BALANCING ============== 15783.9 LDB: ============== END OF LOAD BALANCING =============== 15783.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15783.9 LDB: ============= START OF LOAD BALANCING ============== 15784.2 LDB: Largest compute 2970 load 0.044564 is 14.8% of average load 0.300261 LDB: Average compute 0.010243 is 3.4% of average load 0.300261 LDB: TIME 15784.2 LOAD: AVG 0.300261 MAX 0.325633 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15784.2 LOAD: AVG 0.300261 MAX 0.325633 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15784.2 LOAD: AVG 0.300261 MAX 0.316705 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15784.2 LDB: =============== DONE WITH MIGRATION ================ 15784.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44326500 -622.725 240.782 158.04 240.782 -442.52 1.44829 158.04 1.44829 995.792 GPRESSURE: 44326500 -446.877 201.006 108.246 130.336 -272.912 95.4741 166.819 -53.6906 680.429 PRESSAVG: 44326500 81.0825 37.907 30.807 37.907 -45.8467 16.8874 30.807 16.8874 13.9918 GPRESSAVG: 44326500 82.0101 37.4162 29.1987 40.2601 -45.2547 18.1762 32.2955 14.5771 14.163 TIMING: 44326500 CPU: 15783.6, 0.00851454/step Wall: 15783.6, 0.00851454/step, 13.4187 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44326500 1817.2142 10374.8402 6881.4187 85.9474 -67608.1913 -838.8527 0.0000 0.0000 21979.1930 -27308.4305 310.6471 -49287.6235 -27136.1464 309.0076 -23.1511 -13.1197 310233.7730 16.4092 16.9728 PRESSURE: 44327000 200.613 120.705 -372.259 120.705 1071.92 238.815 -372.259 238.815 324.738 GPRESSURE: 44327000 96.2095 141.653 -436.503 160.545 1234.3 295.567 -159.483 241.181 386.685 PRESSAVG: 44327000 -12.8855 -13.1787 49.988 -13.1787 12.9171 26.9236 49.988 26.9236 3.79775 GPRESSAVG: 44327000 -12.9979 -12.8875 51.3159 -14.0024 12.6186 26.4945 52.9999 28.7904 3.44187 TIMING: 44327000 CPU: 15787.8, 0.00844978/step Wall: 15787.8, 0.00844978/step, 13.3154 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44327000 1822.2363 10491.3119 6898.8865 76.2684 -67745.7332 -558.9790 0.0000 0.0000 21709.5206 -27306.4886 306.8356 -49016.0092 -27139.7833 309.6838 532.4242 572.3968 311483.0820 1.2765 1.0209 PRESSURE: 44327500 -41.4771 478.402 -332.48 478.402 299.674 159.828 -332.48 159.828 -580.715 GPRESSURE: 44327500 -13.281 373.252 -390.941 452.025 152.864 160.465 -192.898 67.4645 -466.032 PRESSAVG: 44327500 -45.9971 15.463 17.5202 15.463 51.6679 106.754 17.5202 106.754 31.1915 GPRESSAVG: 44327500 -45.3954 16.1776 16.3737 13.6129 51.258 107.617 15.6668 105.655 32.5752 TIMING: 44327500 CPU: 15792.1, 0.00845911/step Wall: 15792.1, 0.00845911/step, 13.329 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44327500 1852.7230 10489.8001 6868.1940 82.3074 -67879.8791 -716.5621 0.0000 0.0000 21949.0138 -27354.4029 310.2205 -49303.4167 -27175.5254 309.7724 -107.5059 -108.8165 309747.4830 12.2874 12.8126 LDB: ============= START OF LOAD BALANCING ============== 15797.4 LDB: ============== END OF LOAD BALANCING =============== 15797.4 LDB: =============== DONE WITH MIGRATION ================ 15797.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15797.8 LDB: Largest compute 145 load 0.043004 is 14.3% of average load 0.301587 LDB: Average compute 0.010275 is 3.4% of average load 0.301587 LDB: TIME 15797.8 LOAD: AVG 0.301587 MAX 0.323006 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15797.8 LOAD: AVG 0.301587 MAX 0.323006 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15797.8 LOAD: AVG 0.301587 MAX 0.318074 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15797.8 LDB: =============== DONE WITH MIGRATION ================ 15797.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44328000 59.3257 281.223 -78.3843 281.223 209.7 -80.7689 -78.3843 -80.7689 959.628 GPRESSURE: 44328000 149.734 281.523 -137.495 133.647 200.248 -207.609 28.6986 -46.4164 981.343 PRESSAVG: 44328000 -41.5858 40.7207 1.57261 40.7207 12.8695 80.3634 1.57261 80.3634 -9.47123 GPRESSAVG: 44328000 -43.8996 39.6888 0.571856 41.6176 13.5817 77.9885 0.845869 81.3389 -8.37325 TIMING: 44328000 CPU: 15796.3, 0.00851848/step Wall: 15796.3, 0.00851848/step, 13.4213 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44328000 1865.5555 10494.2023 6861.0892 83.4812 -68158.8524 -453.6108 0.0000 0.0000 21879.5121 -27428.6229 309.2382 -49308.1350 -27249.5631 309.3168 409.5510 443.7750 309056.3556 -12.7292 -12.8970 PRESSURE: 44328500 -258.476 -68.8162 -466.232 -68.8162 -29.8341 15.1448 -466.232 15.1448 651.984 GPRESSURE: 44328500 -117.977 82.3305 -218.35 -120.795 -72.281 -126.572 -361.898 -61.0383 523.663 PRESSAVG: 44328500 -0.571892 96.0219 12.2955 96.0219 -22.2285 16.8089 12.2955 16.8089 14.299 GPRESSAVG: 44328500 -0.157191 96.4877 11.1804 95.3794 -23.9447 16.5058 13.0307 16.5977 14.0077 TIMING: 44328500 CPU: 15800.6, 0.00849544/step Wall: 15800.6, 0.00849544/step, 13.3839 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44328500 1843.9387 10385.3645 6841.4287 85.1127 -67990.0925 -515.4150 0.0000 0.0000 22021.7316 -27327.9313 311.2483 -49349.6628 -27153.5067 310.5054 121.2247 111.1352 309389.2437 -2.8338 -3.3647 PRESSURE: 44329000 -184.644 38.9532 -250.854 38.9532 -37.4662 -27.5988 -250.854 -27.5988 486.539 GPRESSURE: 44329000 -137.87 9.92318 -266.962 91.5663 -70.952 95.2006 -122.226 44.0292 494.605 PRESSAVG: 44329000 -95.5819 47.11 -81.0236 47.11 40.0706 77.6928 -81.0236 77.6928 -14.703 GPRESSAVG: 44329000 -95.2324 45.3844 -79.6949 50.0587 41.341 77.9622 -81.5624 79.5003 -14.8184 TIMING: 44329000 CPU: 15804.8, 0.00849124/step Wall: 15804.8, 0.00849124/step, 13.3761 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44329000 1794.3012 10378.7775 6887.6323 95.2651 -67687.1476 -719.8365 0.0000 0.0000 22107.9878 -27143.0202 312.4674 -49251.0080 -26969.0673 311.0782 88.1429 95.2611 312066.0368 -23.4048 -22.9033 PRESSURE: 44329500 -119.288 78.605 113.309 78.605 -644.25 -10.3467 113.309 -10.3467 -96.3054 GPRESSURE: 44329500 -67.8413 -109.829 108.906 -43.2441 -579.987 -215.787 262.707 212.857 -122.279 PRESSAVG: 44329500 63.9859 39.7197 -68.5939 39.7197 -23.0933 -31.7735 -68.5939 -31.7735 -24.8312 GPRESSAVG: 44329500 63.7003 38.6745 -66.8066 37.6668 -25.5487 -32.1301 -67.8179 -31.9744 -25.0698 TIMING: 44329500 CPU: 15809, 0.00842048/step Wall: 15809, 0.00842048/step, 13.2634 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44329500 1919.1892 10391.8199 6900.5021 93.2585 -67849.2696 -547.5979 0.0000 0.0000 22117.4643 -26974.6335 312.6013 -49092.0979 -26799.9817 311.9648 -286.6143 -256.7022 310595.3833 5.3538 4.3606 LDB: ============= START OF LOAD BALANCING ============== 15811 LDB: ============== END OF LOAD BALANCING =============== 15811 LDB: =============== DONE WITH MIGRATION ================ 15811 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15811.3 LDB: Largest compute 145 load 0.042319 is 14.1% of average load 0.301144 LDB: Average compute 0.010261 is 3.4% of average load 0.301144 LDB: TIME 15811.3 LOAD: AVG 0.301144 MAX 0.322081 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15811.3 LOAD: AVG 0.301144 MAX 0.322081 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15811.3 LOAD: AVG 0.301144 MAX 0.3173 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15811.3 LDB: =============== DONE WITH MIGRATION ================ 15811.3 Info: useSync: 1 useProxySync: 0 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 149.796 350.364 55.4817 350.364 340.438 175.216 55.4817 175.216 101.655 GPRESSURE: 44330000 137.47 223.275 132.522 69.1891 322.07 150.759 13.6635 316.958 130.77 PRESSAVG: 44330000 20.6519 37.7863 -10.7109 37.7863 64.8816 -18.6124 -10.7109 -18.6124 18.8306 GPRESSAVG: 44330000 20.0575 36.9369 -9.468 40.1989 65.6303 -19.3498 -9.6803 -19.9891 19.4863 TIMING: 44330000 CPU: 15813.3, 0.00848521/step Wall: 15813.3, 0.00848521/step, 13.3642 hours remaining, 3856.847656 MB of memory 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 1882.9458 10275.1081 6872.9946 80.8087 -67810.8379 -489.0180 0.0000 0.0000 22004.1596 -27183.8390 310.9999 -49187.9987 -27012.8946 312.0979 197.2961 196.7699 310269.4747 34.7880 35.0581 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44330000 PRESSURE: 44330500 -58.5614 168.204 -124.815 168.204 -858.322 -123.492 -124.815 -123.492 -153.67 GPRESSURE: 44330500 -151.338 131.267 50.6207 316.32 -725.712 -97.1949 -0.406411 -12.612 -121.955 PRESSAVG: 44330500 14.3212 27.6974 -19.906 27.6974 -8.58584 10.0965 -19.906 10.0965 -18.3935 GPRESSAVG: 44330500 13.838 28.4341 -18.908 28.734 -7.07491 10.1019 -20.7277 10.3159 -18.441 TIMING: 44330500 CPU: 15817.5, 0.00846609/step Wall: 15817.5, 0.00846609/step, 13.3329 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44330500 1867.2520 10392.3010 6875.8409 81.8495 -67417.7785 -808.4346 0.0000 0.0000 22035.1919 -26973.7778 311.4385 -49008.9697 -26795.3516 311.0918 -356.8511 -333.0019 312641.5972 -4.2194 -3.8926 PRESSURE: 44331000 -505.287 161.414 -159.892 161.414 -769.529 -30.0845 -159.892 -30.0845 310.893 GPRESSURE: 44331000 -472.76 157.755 -284.046 280.798 -645.461 113.592 -254.226 -228.761 227.473 PRESSAVG: 44331000 42.5406 0.992353 -4.25306 0.992353 -58.1266 -10.7364 -4.25306 -10.7364 -7.53335 GPRESSAVG: 44331000 41.7705 0.0632652 -4.20462 -0.05064 -58.1117 -10.5914 -2.67772 -11.8685 -6.72179 TIMING: 44331000 CPU: 15821.7, 0.00842595/step Wall: 15821.7, 0.00842595/step, 13.2685 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44331000 1838.1982 10292.1076 6879.5851 84.8435 -67567.1624 -684.0021 0.0000 0.0000 21944.6859 -27211.7442 310.1593 -49156.4302 -27032.7138 310.3146 -321.3078 -296.9162 312627.9693 -7.7064 -7.6877 LDB: ============= START OF LOAD BALANCING ============== 15824.5 LDB: ============== END OF LOAD BALANCING =============== 15824.5 LDB: =============== DONE WITH MIGRATION ================ 15824.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15824.9 LDB: Largest compute 2942 load 0.044403 is 14.9% of average load 0.298953 LDB: Average compute 0.010232 is 3.4% of average load 0.298953 LDB: TIME 15824.9 LOAD: AVG 0.298953 MAX 0.323389 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15824.9 LOAD: AVG 0.298953 MAX 0.323389 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15824.9 LOAD: AVG 0.298953 MAX 0.314595 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15824.9 LDB: =============== DONE WITH MIGRATION ================ 15824.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44331500 39.4542 -46.7201 332.738 -46.7201 507.306 199.792 332.738 199.792 -148.019 GPRESSURE: 44331500 154.432 -48.6981 481.994 88.0756 454.866 148.966 230.801 90.8509 -160.694 PRESSAVG: 44331500 -41.4538 45.4899 -16.8248 45.4899 -28.7151 -21.9555 -16.8248 -21.9555 19.4732 GPRESSAVG: 44331500 -43.2723 46.4972 -16.9554 43.2072 -27.2501 -23.8966 -16.7918 -23.6147 19.2357 TIMING: 44331500 CPU: 15826, 0.00849081/step Wall: 15826, 0.00849081/step, 13.3695 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44331500 1899.7226 10238.8933 6901.0937 76.1369 -67917.2742 -490.7125 0.0000 0.0000 21818.0535 -27474.0865 308.3696 -49292.1400 -27296.0968 309.1537 132.9135 149.5344 312086.5469 -16.8986 -17.0956 PRESSURE: 44332000 319.844 -44.9671 575.847 -44.9671 23.5138 58.8326 575.847 58.8326 -151.941 GPRESSURE: 44332000 271.747 -77.5527 453.36 -87.1723 109.748 -52.6593 504.75 9.26019 -98.3128 PRESSAVG: 44332000 -25.8583 -39.9288 25.8018 -39.9288 17.8903 -33.4674 25.8018 -33.4674 15.0163 GPRESSAVG: 44332000 -27.7014 -38.6047 25.3492 -39.4077 16.8832 -34.3545 25.0513 -35.3052 15.5103 TIMING: 44332000 CPU: 15830.3, 0.00866925/step Wall: 15830.3, 0.00866925/step, 13.6493 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44332000 1866.2776 10155.3855 6821.2338 74.1633 -67474.2200 -707.5777 0.0000 0.0000 21939.1077 -27325.6298 310.0805 -49264.7374 -27153.9380 310.0210 63.8057 94.3940 310995.3305 2.3494 1.5640 PRESSURE: 44332500 -135.129 129.761 321.95 129.761 -297.408 -88.468 321.95 -88.468 -209.845 GPRESSURE: 44332500 -126.226 186.09 403.082 9.86069 -277.013 -33.6502 318.469 -210.603 -217.008 PRESSAVG: 44332500 53.3693 15.5308 4.10068 15.5308 -31.648 20.4787 4.10068 20.4787 -14.0126 GPRESSAVG: 44332500 54.8339 13.5161 1.56034 16.1663 -31.6472 21.1914 4.86681 21.3226 -14.8855 TIMING: 44332500 CPU: 15834.7, 0.00876973/step Wall: 15834.7, 0.00876973/step, 13.8062 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44332500 1806.7762 10369.3858 6874.1599 88.5227 -67742.3815 -595.0081 0.0000 0.0000 21936.2771 -27262.2680 310.0405 -49198.5451 -27098.7422 309.4735 -214.1275 -206.7490 312146.8791 2.5696 2.7671 LDB: ============= START OF LOAD BALANCING ============== 15838.4 LDB: ============== END OF LOAD BALANCING =============== 15838.4 LDB: =============== DONE WITH MIGRATION ================ 15838.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15838.7 LDB: Largest compute 130 load 0.043068 is 14.4% of average load 0.299241 LDB: Average compute 0.010241 is 3.4% of average load 0.299241 LDB: TIME 15838.7 LOAD: AVG 0.299241 MAX 0.335335 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15838.7 LOAD: AVG 0.299241 MAX 0.335335 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15838.7 LOAD: AVG 0.299241 MAX 0.315418 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15838.7 LDB: =============== DONE WITH MIGRATION ================ 15838.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44333000 378.798 214.337 60.4823 214.337 -936.536 -196.586 60.4823 -196.586 -3.82577 GPRESSURE: 44333000 236.089 165.994 -168.16 97.6159 -758.416 -259.202 -52.2037 -130.456 -8.30482 PRESSAVG: 44333000 -25.9936 -13.6983 8.83272 -13.6983 -7.77962 21.8423 8.83272 21.8423 8.94948 GPRESSAVG: 44333000 -26.04 -14.1174 8.99758 -16.004 -7.21661 22.0411 8.6032 20.0695 8.77873 TIMING: 44333000 CPU: 15839, 0.00855678/step Wall: 15839, 0.00855678/step, 13.4698 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44333000 1858.2919 10380.8985 6893.0103 92.1543 -67507.4228 -722.0155 0.0000 0.0000 21795.1242 -27209.9591 308.0455 -49005.0832 -27033.9864 309.7764 -187.1878 -176.8771 312089.3593 -8.2746 -8.1593 PRESSURE: 44333500 -229.304 217.83 273.528 217.83 -904.725 -38.2105 273.528 -38.2105 -58.3424 GPRESSURE: 44333500 -272.585 73.2133 161.513 208.514 -721.596 -113.714 208.75 164.484 -91.5972 PRESSAVG: 44333500 78.5815 -7.10052 9.78946 -7.10052 -83.1788 7.79933 9.78946 7.79933 -23.0242 GPRESSAVG: 44333500 79.7898 -6.17333 10.1329 -7.6323 -80.8985 8.58319 8.14736 9.25646 -23.4436 TIMING: 44333500 CPU: 15843.2, 0.00842565/step Wall: 15843.2, 0.00842565/step, 13.2622 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44333500 1847.1324 10290.2204 6847.5007 96.6333 -68079.3183 -485.7563 0.0000 0.0000 22090.2394 -27393.3484 312.2165 -49483.5878 -27215.8833 310.1949 -397.4570 -361.9260 311813.3304 -9.2072 -8.1841 PRESSURE: 44334000 43.2755 239.174 -132.367 239.174 -236.917 -79.1262 -132.367 -79.1262 -246.234 GPRESSURE: 44334000 -55.3784 439.851 -80.4838 319.8 -251.235 -237.441 -44.1137 -19.4017 -152.091 PRESSAVG: 44334000 12.553 -25.285 0.441655 -25.285 -44.2842 -50.974 0.441655 -50.974 7.92359 GPRESSAVG: 44334000 13.2831 -23.8205 1.97019 -24.3266 -44.4367 -52.2463 0.981058 -53.0919 7.87469 TIMING: 44334000 CPU: 15847.4, 0.00847775/step Wall: 15847.4, 0.00847775/step, 13.343 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44334000 1895.6979 10332.4307 6931.1914 91.2598 -68055.8768 -615.2114 0.0000 0.0000 21856.4983 -27564.0101 308.9129 -49420.5084 -27394.0130 309.8588 -146.6254 -152.9015 309371.2627 -7.9359 -7.7596 LDB: ============= START OF LOAD BALANCING ============== 15851.9 LDB: ============== END OF LOAD BALANCING =============== 15851.9 LDB: =============== DONE WITH MIGRATION ================ 15851.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15852.3 LDB: Largest compute 145 load 0.044351 is 14.8% of average load 0.299612 LDB: Average compute 0.010254 is 3.4% of average load 0.299612 LDB: TIME 15852.3 LOAD: AVG 0.299612 MAX 0.324462 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15852.3 LOAD: AVG 0.299612 MAX 0.324462 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15852.3 LOAD: AVG 0.299612 MAX 0.315526 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15852.3 LDB: =============== DONE WITH MIGRATION ================ 15852.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44334500 -62.46 -36.524 -408.417 -36.524 33.7408 -113.281 -408.417 -113.281 -73.3078 GPRESSURE: 44334500 -59.6863 -210.596 -315.46 -25.3146 147.554 35.2924 -322.851 -101.43 -151.501 PRESSAVG: 44334500 37.6039 -61.617 24.8647 -61.617 -43.67 -52.7397 24.8647 -52.7397 -9.5173 GPRESSAVG: 44334500 36.3742 -62.9953 25.0341 -60.4935 -45.5421 -52.2134 26.799 -52.0062 -8.62469 TIMING: 44334500 CPU: 15851.7, 0.00849672/step Wall: 15851.7, 0.00849672/step, 13.3717 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44334500 1942.8190 10411.5090 6869.8350 86.5310 -68040.7025 -502.2090 0.0000 0.0000 21980.2447 -27251.9728 310.6619 -49232.2175 -27084.8779 310.7412 -34.0090 -21.2111 310840.3708 -5.1945 -5.9308 PRESSURE: 44335000 -223.414 -208.484 -432.746 -208.484 -460.759 -195.802 -432.746 -195.802 -72.0833 GPRESSURE: 44335000 -69.4091 -101.037 -511.185 -177.239 -556.794 -169.081 -457.776 -196.026 -31.3666 PRESSAVG: 44335000 34.4026 -29.676 -70.8638 -29.676 -66.3338 -33.6019 -70.8638 -33.6019 12.8237 GPRESSAVG: 44335000 36.5863 -30.3031 -70.2714 -30.1945 -68.1135 -33.572 -72.4449 -34.3876 11.1566 TIMING: 44335000 CPU: 15855.9, 0.00846644/step Wall: 15855.9, 0.00846644/step, 13.3229 hours remaining, 3856.847656 MB of memory 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 1852.0316 10356.0688 6914.3605 89.3102 -67774.0243 -833.0660 0.0000 0.0000 21977.7991 -27417.5202 310.6274 -49395.3193 -27253.8328 310.0443 -252.0853 -219.1898 311501.0483 -6.3692 -6.7902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44335000 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: 44335500 182.574 378.11 41.0622 378.11 -139.642 -255.713 41.0622 -255.713 314.064 GPRESSURE: 44335500 75.8716 389.442 -91.6077 162.511 55.8243 -154.21 186.137 -151.025 321.822 PRESSAVG: 44335500 50.3575 -84.0919 -52.6567 -84.0919 -26.8023 -58.2422 -52.6567 -58.2422 3.478 GPRESSAVG: 44335500 49.0773 -82.5865 -53.4485 -85.6045 -27.2839 -56.4103 -51.4484 -58.1624 2.34252 TIMING: 44335500 CPU: 15860.1, 0.00847237/step Wall: 15860.1, 0.00847237/step, 13.331 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44335500 1859.7693 10358.5990 6912.8753 88.0762 -67929.0341 -503.6200 0.0000 0.0000 21870.2332 -27343.1011 309.1071 -49213.3343 -27177.8591 309.4196 118.9987 151.1728 310847.5565 9.0111 8.0453 LDB: ============= START OF LOAD BALANCING ============== 15865.5 LDB: ============== END OF LOAD BALANCING =============== 15865.5 LDB: =============== DONE WITH MIGRATION ================ 15865.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15865.8 LDB: Largest compute 145 load 0.043497 is 14.5% of average load 0.300534 LDB: Average compute 0.010252 is 3.4% of average load 0.300534 LDB: TIME 15865.8 LOAD: AVG 0.300534 MAX 0.32315 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15865.8 LOAD: AVG 0.300534 MAX 0.32315 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15865.8 LOAD: AVG 0.300534 MAX 0.316913 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15865.8 LDB: =============== DONE WITH MIGRATION ================ 15865.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44336000 -856.412 19.6411 -67.2328 19.6411 161.847 -172.688 -67.2328 -172.688 -324.084 GPRESSURE: 44336000 -891.761 -68.9427 -23.8473 171.565 190.404 -184.253 -159.824 -63.7018 -290.532 PRESSAVG: 44336000 11.9557 -22.9253 64.426 -22.9253 -39.7415 -26.7569 64.426 -26.7569 4.91242 GPRESSAVG: 44336000 12.3849 -21.9061 64.9133 -25.1513 -41.3222 -28.1989 64.3749 -25.8599 3.89523 TIMING: 44336000 CPU: 15864.4, 0.00846819/step Wall: 15864.4, 0.00846819/step, 13.3233 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44336000 1900.6308 10392.7743 6898.7304 84.4841 -67395.0928 -891.4909 0.0000 0.0000 21743.4384 -27266.5257 307.3150 -49009.9641 -27101.1981 310.4504 -339.5498 -330.6299 311990.1351 -7.6245 -8.3474 PRESSURE: 44336500 -892.977 145.267 119.63 145.267 -550.699 14.0175 119.63 14.0175 -81.8474 GPRESSURE: 44336500 -773.301 198.434 55.2028 187.783 -516.552 -111.038 62.1365 94.8328 -273.637 PRESSAVG: 44336500 -77.6453 -30.916 3.25768 -30.916 14.0548 -32 3.25768 -32 5.16973 GPRESSAVG: 44336500 -75.8396 -31.3397 5.21374 -27.7184 16.0579 -32.9046 4.62734 -32.0147 4.39231 TIMING: 44336500 CPU: 15868.6, 0.00853524/step Wall: 15868.6, 0.00853524/step, 13.4276 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44336500 1922.7972 10385.6043 6912.8141 88.0627 -67745.3628 -772.9156 0.0000 0.0000 21916.6976 -27292.3026 309.7638 -49209.0002 -27121.1329 310.7375 -508.5077 -521.1637 311606.4499 -19.4736 -18.4631 PRESSURE: 44337000 -86.6289 -99.4895 -175.869 -99.4895 236.658 87.0259 -175.869 87.0259 396.517 GPRESSURE: 44337000 -49.5541 -117.439 -189.196 49.5779 348.434 35.7385 -172.817 22.4715 312.379 PRESSAVG: 44337000 -15.399 33.3863 -29.7322 33.3863 18.8855 -15.0872 -29.7322 -15.0872 -23.0063 GPRESSAVG: 44337000 -14.938 34.2843 -32.0143 31.1272 19.5453 -13.4195 -32.9354 -16.0221 -23.477 TIMING: 44337000 CPU: 15872.9, 0.00853147/step Wall: 15872.9, 0.00853147/step, 13.4205 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44337000 1837.2625 10318.0203 6864.4624 90.3267 -67892.7062 -463.4524 0.0000 0.0000 21954.0221 -27292.0647 310.2913 -49246.0868 -27107.1653 309.5802 182.1821 203.7529 311018.9300 -6.5066 -6.2899 PRESSURE: 44337500 -852.983 185.138 2.45307 185.138 -184.19 173.959 2.45307 173.959 -320.961 GPRESSURE: 44337500 -694.533 88.8583 48.1166 211.945 -202.494 279.183 -21.6966 182.253 -306.423 PRESSAVG: 44337500 24.2536 30.2769 -1.07261 30.2769 -23.9938 7.20171 -1.07261 7.20171 -12.2463 GPRESSAVG: 44337500 23.823 30.1888 -0.734051 29.71 -24.7968 8.10181 2.64011 7.7634 -11.9439 TIMING: 44337500 CPU: 15877.1, 0.00848279/step Wall: 15877.1, 0.00848279/step, 13.3427 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44337500 1882.4384 10278.3034 6898.5576 92.1513 -67691.9682 -577.1051 0.0000 0.0000 22197.9079 -26919.7147 313.7383 -49117.6226 -26744.9972 311.0355 -452.7112 -401.1502 312756.3398 -3.9955 -4.3059 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 ============== 15879.4 LDB: Largest compute 2970 load 0.043507 is 14.6% of average load 0.298594 LDB: Average compute 0.010192 is 3.4% of average load 0.298594 LDB: TIME 15879.5 LOAD: AVG 0.298594 MAX 0.323625 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15879.5 LOAD: AVG 0.298594 MAX 0.323625 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15879.5 LOAD: AVG 0.298594 MAX 0.313742 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15879.5 LDB: =============== DONE WITH MIGRATION ================ 15879.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44338000 -664.57 -105.446 71.3273 -105.446 -640.91 -289.241 71.3273 -289.241 13.7538 GPRESSURE: 44338000 -839.428 -173.181 129.519 -101.515 -474.237 -113.992 -28.9283 -284.984 51.3597 PRESSAVG: 44338000 21.5458 32.1818 46.7472 32.1818 -35.8578 -4.94167 46.7472 -4.94167 39.9865 GPRESSAVG: 44338000 21.2067 32.8596 46.8493 33.5187 -34.687 -4.20104 45.7567 -2.88664 40.1679 TIMING: 44338000 CPU: 15881.3, 0.00842645/step Wall: 15881.3, 0.00842645/step, 13.2529 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44338000 1873.3184 10350.1978 6868.7501 88.1665 -67652.9413 -730.8050 0.0000 0.0000 21994.7915 -27208.5219 310.8675 -49203.3134 -27039.8804 310.8575 -430.5752 -420.7683 310618.3773 8.5582 8.8959 PRESSURE: 44338500 258.316 316.962 -395.983 316.962 449.803 262.82 -395.983 262.82 226.954 GPRESSURE: 44338500 394.288 207.292 -301.077 100.642 424.987 250.18 -505.151 68.8022 181.622 PRESSAVG: 44338500 53.3096 -21.9768 21.9622 -21.9768 -35.6687 17.5204 21.9622 17.5204 -15.1283 GPRESSAVG: 44338500 53.5959 -22.2787 21.1731 -23.4121 -35.1856 15.4171 25.8211 19.2589 -14.3144 TIMING: 44338500 CPU: 15885.6, 0.00841627/step Wall: 15885.6, 0.00841627/step, 13.2357 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44338500 1908.9246 10250.3510 6863.1920 68.6454 -67620.7214 -629.4667 0.0000 0.0000 21916.2828 -27242.7922 309.7579 -49159.0750 -27063.5452 309.7724 311.6910 333.6320 311321.6816 0.8375 1.3653 PRESSURE: 44339000 -4.4917 12.2437 -45.0247 12.2437 -400.73 583.228 -45.0247 583.228 -65.9905 GPRESSURE: 44339000 34.4603 110.913 71.4528 97.3551 -317.019 555.21 -52.2975 254.484 -146.982 PRESSAVG: 44339000 35.0655 20.0556 -23.7494 20.0556 -55.6788 9.89259 -23.7494 9.89259 12.388 GPRESSAVG: 44339000 33.9238 19.2913 -26.5551 21.1497 -54.9737 8.83774 -25.0872 9.9202 13.9398 TIMING: 44339000 CPU: 15889.8, 0.00839526/step Wall: 15889.8, 0.00839526/step, 13.2015 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44339000 1877.9180 10435.6807 6808.4052 77.1850 -68052.2341 -468.0549 0.0000 0.0000 21935.1102 -27385.9899 310.0240 -49321.1000 -27208.6041 310.0074 -157.0707 -143.1800 312538.6109 -2.7417 -2.3700 LDB: ============= START OF LOAD BALANCING ============== 15892.6 LDB: ============== END OF LOAD BALANCING =============== 15892.6 LDB: =============== DONE WITH MIGRATION ================ 15892.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15892.9 LDB: Largest compute 130 load 0.042120 is 14.1% of average load 0.299385 LDB: Average compute 0.010224 is 3.4% of average load 0.299385 LDB: TIME 15892.9 LOAD: AVG 0.299385 MAX 0.33133 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15892.9 LOAD: AVG 0.299385 MAX 0.33133 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15892.9 LOAD: AVG 0.299385 MAX 0.315166 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15892.9 LDB: =============== DONE WITH MIGRATION ================ 15892.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44339500 -118.572 25.8656 97.5036 25.8656 -52.654 222.355 97.5036 222.355 -381.931 GPRESSURE: 44339500 5.33343 -74.684 116.956 151.037 -57.7915 174.495 256.12 394.313 -329.819 PRESSAVG: 44339500 0.947642 -2.70556 -22.6553 -2.70556 21.0902 -50.5427 -22.6553 -50.5427 -24.2843 GPRESSAVG: 44339500 3.02846 -2.5123 -22.1034 -2.43818 21.0785 -48.93 -23.4568 -51.1064 -23.2878 TIMING: 44339500 CPU: 15894, 0.00845312/step Wall: 15894, 0.00845312/step, 13.2914 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44339500 1824.7242 10316.9992 6906.5344 76.0160 -67776.5304 -734.3983 0.0000 0.0000 22142.7558 -27243.8992 312.9588 -49386.6550 -27068.5299 310.0344 -184.3857 -127.4256 310467.5683 -0.7488 0.2731 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 -63.9824 82.6644 40.5264 82.6644 -318.563 -88.2439 40.5264 -88.2439 -363.983 GPRESSURE: 44340000 -50.2042 163.478 67.8229 114.161 -381.291 14.9626 7.42402 -196.387 -246.04 PRESSAVG: 44340000 13.2303 -32.6635 44.6987 -32.6635 -31.9153 -10.2606 44.6987 -10.2606 15.7006 GPRESSAVG: 44340000 12.9731 -33.6714 45.9083 -33.1553 -31.5428 -10.4886 45.2671 -11.2164 15.2706 TIMING: 44340000 CPU: 15898.2, 0.00851462/step Wall: 15898.2, 0.00851462/step, 13.3869 hours remaining, 3856.847656 MB of memory 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 1841.1405 10224.9389 6863.8253 88.8298 -67890.1769 -536.5881 0.0000 0.0000 21817.8669 -27590.1637 308.3669 -49408.0307 -27410.2941 309.6807 -248.8429 -225.8450 311559.1364 -0.9948 -1.0997 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44340000 PRESSURE: 44340500 -229.561 61.9745 -104.085 61.9745 -22.2545 394.143 -104.085 394.143 -460.171 GPRESSURE: 44340500 -197.319 37.7849 -159.402 -107.325 52.5606 464.38 -248.32 436.27 -521.582 PRESSAVG: 44340500 47.8311 6.17932 -31.1173 6.17932 -37.4274 87.6117 -31.1173 87.6117 -17.068 GPRESSAVG: 44340500 49.4066 6.76688 -28.7445 7.20965 -35.6371 87.1773 -29.4462 89.0123 -16.9652 TIMING: 44340500 CPU: 15902.4, 0.0083998/step Wall: 15902.4, 0.0083998/step, 13.2052 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44340500 1940.6188 10307.7854 6860.5715 77.7843 -67602.6451 -805.2592 0.0000 0.0000 21892.8490 -27328.2953 309.4267 -49221.1443 -27160.4100 309.5595 -237.3289 -222.1135 310823.8918 -2.2214 -1.0652 LDB: ============= START OF LOAD BALANCING ============== 15906.1 LDB: ============== END OF LOAD BALANCING =============== 15906.1 LDB: =============== DONE WITH MIGRATION ================ 15906.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15906.4 LDB: Largest compute 145 load 0.042908 is 14.3% of average load 0.300317 LDB: Average compute 0.010251 is 3.4% of average load 0.300317 LDB: TIME 15906.4 LOAD: AVG 0.300317 MAX 0.332959 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15906.5 LOAD: AVG 0.300317 MAX 0.332959 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15906.5 LOAD: AVG 0.300317 MAX 0.316282 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15906.5 LDB: =============== DONE WITH MIGRATION ================ 15906.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44341000 217.986 33.6439 -192.084 33.6439 312.679 -192.648 -192.084 -192.648 143.038 GPRESSURE: 44341000 359.117 -129.897 -284.04 114.974 289.935 -94.409 -312.195 -258.18 87.7696 PRESSAVG: 44341000 37.9383 -5.45443 1.08913 -5.45443 -61.0439 7.25847 1.08913 7.25847 -6.8792 GPRESSAVG: 44341000 37.3831 -7.01988 0.500388 -4.0397 -62.1341 5.56864 -0.0690711 8.16389 -6.8959 TIMING: 44341000 CPU: 15906.7, 0.00847975/step Wall: 15906.7, 0.00847975/step, 13.3297 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44341000 1893.7444 10368.3245 6806.2699 85.5983 -67867.7500 -544.7252 0.0000 0.0000 22057.3091 -27201.2291 311.7511 -49258.5382 -27023.4992 310.1609 224.5678 245.6074 310899.0082 -9.9949 -10.5490 PRESSURE: 44341500 -83.8624 -11.1905 205.303 -11.1905 -251.281 9.90203 205.303 9.90203 -28.0754 GPRESSURE: 44341500 64.4941 232.85 173.884 102.184 -267.747 -48.6321 162.124 -288.747 -58.7979 PRESSAVG: 44341500 63.8244 28.7812 -1.53511 28.7812 -58.4858 17.6601 -1.53511 17.6601 0.189078 GPRESSAVG: 44341500 64.7833 28.2193 0.0796585 28.0378 -58.4241 17.4438 -1.83382 18.5549 0.915121 TIMING: 44341500 CPU: 15910.9, 0.00840189/step Wall: 15910.9, 0.00840189/step, 13.2061 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44341500 1891.5872 10386.6771 6905.5875 91.1832 -67945.9855 -496.4486 0.0000 0.0000 21996.2242 -27171.1748 310.8878 -49167.3991 -26992.2740 310.6424 -121.0730 -87.3503 311022.6006 1.8425 2.4248 PRESSURE: 44342000 -338.214 199.877 -25.7251 199.877 -741.055 -369.815 -25.7251 -369.815 -126.961 GPRESSURE: 44342000 -425.714 263.129 -88.7323 -64.9985 -676.48 -455.289 -80.749 -418.077 -24.0028 PRESSAVG: 44342000 42.1039 37.1203 15.5773 37.1203 -43.8881 -58.3443 15.5773 -58.3443 23.1141 GPRESSAVG: 44342000 40.9329 38.3474 15.3512 36.4077 -45.3415 -60.0214 12.9516 -59.9236 22.6141 TIMING: 44342000 CPU: 15915.1, 0.00838128/step Wall: 15915.1, 0.00838128/step, 13.1726 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44342000 1892.5930 10373.7303 6775.4662 84.4555 -67771.9108 -648.6550 0.0000 0.0000 21974.4331 -27319.8879 310.5798 -49294.3209 -27150.9840 310.2012 -402.0767 -375.3987 311486.8550 7.1099 6.0685 LDB: ============= START OF LOAD BALANCING ============== 15919.6 LDB: ============== END OF LOAD BALANCING =============== 15919.6 LDB: =============== DONE WITH MIGRATION ================ 15919.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15919.9 LDB: Largest compute 1194 load 0.043451 is 14.5% of average load 0.300052 LDB: Average compute 0.010222 is 3.4% of average load 0.300052 LDB: TIME 15919.9 LOAD: AVG 0.300052 MAX 0.321807 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15919.9 LOAD: AVG 0.300052 MAX 0.321807 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15919.9 LOAD: AVG 0.300052 MAX 0.316482 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15919.9 LDB: =============== DONE WITH MIGRATION ================ 15919.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44342500 183.211 -68.7426 57.2023 -68.7426 708.538 -289.867 57.2023 -289.867 44.9465 GPRESSURE: 44342500 413.655 111.058 -76.3654 -102.743 552.474 -217.145 -56.9101 154.8 93.5758 PRESSAVG: 44342500 -7.61628 -9.3934 -15.7261 -9.3934 4.69989 -3.08527 -15.7261 -3.08527 8.48748 GPRESSAVG: 44342500 -6.39276 -9.23096 -15.1447 -8.40433 4.77674 -4.06566 -16.1751 -3.30796 8.54847 TIMING: 44342500 CPU: 15919.3, 0.00844437/step Wall: 15919.3, 0.00844437/step, 13.2706 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44342500 1921.7969 10377.5971 6802.0970 84.3169 -67843.5549 -480.4137 0.0000 0.0000 21903.1344 -27235.0264 309.5721 -49138.1608 -27073.3005 310.3680 312.2319 353.2349 311501.7581 1.8570 2.3108 PRESSURE: 44343000 412.713 15.2176 -302.388 15.2176 531.022 82.8956 -302.388 82.8956 -56.7472 GPRESSURE: 44343000 454.782 149.769 -217.34 65.1153 601.246 259.236 -393.988 14.5899 -147.101 PRESSAVG: 44343000 47.377 -34.1563 -18.2221 -34.1563 15.7885 27.1233 -18.2221 27.1233 6.94634 GPRESSAVG: 44343000 47.4918 -33.6669 -18.7547 -33.916 16.1668 30.1978 -17.0438 26.4588 6.50373 TIMING: 44343000 CPU: 15923.5, 0.00842283/step Wall: 15923.5, 0.00842284/step, 13.2356 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44343000 1871.0151 10324.8759 6905.7842 79.9275 -67829.1472 -585.6765 0.0000 0.0000 22095.1942 -27138.0268 312.2866 -49233.2210 -26961.3541 311.3720 295.6624 302.9755 309286.7117 23.3706 23.3875 PRESSURE: 44343500 25.2899 195.879 -67.4575 195.879 372.948 6.11864 -67.4575 6.11864 -128.507 GPRESSURE: 44343500 32.0845 260.988 30.8151 -20.7833 391.827 -50.7989 11.3079 140.029 -123.427 PRESSAVG: 44343500 39.0341 -0.726022 -4.50882 -0.726022 -7.22341 9.09815 -4.50882 9.09815 12.9434 GPRESSAVG: 44343500 37.6402 0.301449 -4.59306 -3.46904 -6.85759 7.83098 -4.40927 12.0096 15.2166 TIMING: 44343500 CPU: 15927.7, 0.00844309/step Wall: 15927.7, 0.00844309/step, 13.2662 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44343500 1875.4682 10452.3967 6813.1306 77.6930 -67607.1526 -660.5731 0.0000 0.0000 22063.7172 -26985.3199 311.8417 -49049.0371 -26822.3825 311.8516 89.9103 100.1614 311271.0448 14.9180 15.3331 LDB: ============= START OF LOAD BALANCING ============== 15933.1 LDB: ============== END OF LOAD BALANCING =============== 15933.1 LDB: =============== DONE WITH MIGRATION ================ 15933.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15933.4 LDB: Largest compute 130 load 0.042331 is 14.1% of average load 0.299687 LDB: Average compute 0.010240 is 3.4% of average load 0.299687 LDB: TIME 15933.4 LOAD: AVG 0.299687 MAX 0.338052 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15933.4 LOAD: AVG 0.299687 MAX 0.338052 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15933.4 LOAD: AVG 0.299687 MAX 0.315792 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15933.4 LDB: =============== DONE WITH MIGRATION ================ 15933.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44344000 110.928 105.14 -164.803 105.14 574.016 62.3865 -164.803 62.3865 -330.796 GPRESSURE: 44344000 193.134 65.6669 -131.899 81.8223 589.162 182.831 -81.8312 -96.0141 -368.145 PRESSAVG: 44344000 11.7617 38.9813 -30.592 38.9813 9.58055 19.1879 -30.592 19.1879 -0.772833 GPRESSAVG: 44344000 12.5607 38.4602 -32.033 38.8975 9.59452 19.4033 -29.8486 21.4863 -0.52931 TIMING: 44344000 CPU: 15932, 0.00847713/step Wall: 15932, 0.00847713/step, 13.3185 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44344000 1863.5477 10532.0241 6880.9640 88.6670 -68151.7123 -278.6196 0.0000 0.0000 22107.3945 -26957.7346 312.4590 -49065.1291 -26798.4230 311.9148 118.0492 138.0501 310426.0826 6.8565 7.2086 PRESSURE: 44344500 -6.21342 -14.632 9.31394 -14.632 62.2592 -314.075 9.31394 -314.075 170.141 GPRESSURE: 44344500 -63.6921 72.5113 -77.9861 -62.9852 136.149 -529.326 -15.0918 -237.817 119.287 PRESSAVG: 44344500 -16.076 11.3027 -27.1714 11.3027 -32.7921 -36.5893 -27.1714 -36.5893 -14.135 GPRESSAVG: 44344500 -15.8044 9.12071 -26.2598 12.3959 -31.6845 -34.4967 -29.2962 -37.0976 -14.9116 TIMING: 44344500 CPU: 15936.2, 0.00843819/step Wall: 15936.2, 0.00843819/step, 13.2562 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44344500 1876.7338 10316.4212 6869.7000 98.7631 -67709.6834 -617.9953 0.0000 0.0000 22020.3297 -27145.7309 311.2285 -49166.0606 -26985.4348 311.5952 75.3955 63.9144 311165.4112 -21.0010 -20.8002 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 -93.986 72.4341 -0.00466397 72.4341 230.385 -15.8296 -0.00466397 -15.8296 -18.9109 GPRESSURE: 44345000 -107.276 16.1783 74.6621 95.7876 181.708 -151.611 -112.434 2.22244 1.0137 PRESSAVG: 44345000 41.1088 65.8414 -42.0956 65.8414 0.459035 -51.9531 -42.0956 -51.9531 9.15656 GPRESSAVG: 44345000 38.2798 69.9142 -43.9536 66.2712 0.885915 -52.6309 -41.2038 -53.8629 11.5013 TIMING: 44345000 CPU: 15940.4, 0.00848086/step Wall: 15940.4, 0.00848086/step, 13.322 hours remaining, 3856.847656 MB of memory 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 1917.2144 10359.9216 6888.3486 74.5869 -67623.6362 -800.5371 0.0000 0.0000 22096.9101 -27087.1919 312.3108 -49184.1020 -26912.4089 310.9719 39.1626 25.1483 310920.9363 16.9081 16.8890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44345000 PRESSURE: 44345500 -99.9167 71.1802 195.122 71.1802 -582.877 -158.638 195.122 -158.638 -216.309 GPRESSURE: 44345500 -126.482 -26.7919 171.716 205.062 -468.788 -70.896 225.973 -97.8811 -246.506 PRESSAVG: 44345500 24.1136 42.2087 18.3088 42.2087 -44.3225 11.0205 18.3088 11.0205 36.6275 GPRESSAVG: 44345500 24.8616 40.2047 18.2146 42.4717 -47.5446 9.35594 17.1612 13.0719 35.1209 TIMING: 44345500 CPU: 15944.7, 0.00854358/step Wall: 15944.7, 0.00854358/step, 13.4193 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44345500 1895.5348 10341.7084 6848.5699 88.7608 -67617.6751 -743.6865 0.0000 0.0000 21889.1774 -27297.6104 309.3748 -49186.7877 -27125.9627 311.6132 -299.7009 -280.5919 311031.6267 5.4728 4.1459 LDB: ============= START OF LOAD BALANCING ============== 15946.7 LDB: ============== END OF LOAD BALANCING =============== 15946.7 LDB: =============== DONE WITH MIGRATION ================ 15946.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15947 LDB: Largest compute 145 load 0.042247 is 14.0% of average load 0.300842 LDB: Average compute 0.010260 is 3.4% of average load 0.300842 LDB: TIME 15947 LOAD: AVG 0.300842 MAX 0.326727 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15947 LOAD: AVG 0.300842 MAX 0.326727 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15947 LOAD: AVG 0.300842 MAX 0.317353 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15947 LDB: =============== DONE WITH MIGRATION ================ 15947 Info: useSync: 1 useProxySync: 0 PRESSURE: 44346000 189.677 -16.7354 -191.78 -16.7354 283.15 -40.0227 -191.78 -40.0227 -130.557 GPRESSURE: 44346000 322.279 -52.9081 -226.378 20.194 260.729 -31.1064 -55.0521 -15.1619 -201.13 PRESSAVG: 44346000 76.034 33.0898 -43.6392 33.0898 20.4325 -37.1366 -43.6392 -37.1366 -8.36032 GPRESSAVG: 44346000 76.1207 34.3715 -44.4861 33.059 23.1248 -34.2412 -41.07 -35.5574 -8.30255 TIMING: 44346000 CPU: 15948.9, 0.00849766/step Wall: 15948.9, 0.00849765/step, 13.346 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44346000 1930.0522 10491.0854 6767.7822 91.0263 -67558.3111 -847.0446 0.0000 0.0000 21984.8964 -27140.5133 310.7277 -49125.4097 -26962.5612 310.9872 114.0899 127.2926 311135.2526 29.3687 30.3143 PRESSURE: 44346500 233.353 -119.613 -192.83 -119.613 -15.0922 -409.346 -192.83 -409.346 178.892 GPRESSURE: 44346500 110.045 -94.6766 -125.959 -115.951 -41.2044 -328.506 -72.6773 -366.886 344.527 PRESSAVG: 44346500 -5.12727 31.657 8.72126 31.657 16.4639 -49.8993 8.72126 -49.8993 15.4587 GPRESSAVG: 44346500 -7.38131 31.5941 9.4885 31.207 18.9284 -49.8957 7.00545 -52.107 16.9288 TIMING: 44346500 CPU: 15953.2, 0.00845118/step Wall: 15953.2, 0.00845118/step, 13.2719 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44346500 1834.9502 10277.3581 6835.2820 86.4338 -67447.8367 -770.9564 0.0000 0.0000 21753.3143 -27431.4547 307.4546 -49184.7690 -27256.5660 310.0228 132.3842 137.7893 311277.1544 8.9318 9.4919 PRESSURE: 44347000 -140.759 363.866 -102.191 363.866 -779.283 -120.823 -102.191 -120.823 397.933 GPRESSURE: 44347000 -38.524 253.817 2.1618 347.142 -626.312 -119.394 -357.831 -153.373 199.946 PRESSAVG: 44347000 -6.82063 -30.1867 -57.5248 -30.1867 -19.0729 -66.2214 -57.5248 -66.2214 22.5178 GPRESSAVG: 44347000 -5.47219 -30.2461 -57.1303 -29.0243 -17.0684 -66.5763 -56.2342 -67.1659 20.7304 TIMING: 44347000 CPU: 15957.4, 0.00845304/step Wall: 15957.4, 0.00845304/step, 13.2736 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44347000 1892.1797 10213.1840 6883.8771 84.0071 -67813.3853 -670.2702 0.0000 0.0000 21833.2899 -27577.1177 308.5849 -49410.4076 -27410.8758 308.7969 -174.0361 -154.9633 310163.6546 -1.1252 -0.6034 LDB: ============= START OF LOAD BALANCING ============== 15960.2 LDB: ============== END OF LOAD BALANCING =============== 15960.2 LDB: =============== DONE WITH MIGRATION ================ 15960.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15960.6 LDB: Largest compute 130 load 0.041848 is 13.9% of average load 0.300974 LDB: Average compute 0.010268 is 3.4% of average load 0.300974 LDB: TIME 15960.6 LOAD: AVG 0.300974 MAX 0.322047 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15960.6 LOAD: AVG 0.300974 MAX 0.322047 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15960.6 LOAD: AVG 0.300974 MAX 0.317383 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15960.6 LDB: =============== DONE WITH MIGRATION ================ 15960.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44347500 -65.9919 140.226 230.618 140.226 -240.395 204.852 230.618 204.852 451.804 GPRESSURE: 44347500 -121.892 182.317 299.36 138.901 -226.646 159.443 283.76 372.936 497.211 PRESSAVG: 44347500 26.5094 -27.2497 -40.5518 -27.2497 -0.212081 -36.4382 -40.5518 -36.4382 3.49463 GPRESSAVG: 44347500 26.6839 -27.1253 -40.5823 -27.5581 -2.69166 -34.8491 -39.3687 -35.5751 6.13273 TIMING: 44347500 CPU: 15961.6, 0.00848559/step Wall: 15961.6, 0.00848559/step, 13.3236 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44347500 1895.9393 10385.1731 6814.2990 87.1239 -67937.0952 -693.0727 0.0000 0.0000 21952.8897 -27494.7428 310.2753 -49447.6325 -27325.0445 308.5128 48.4726 49.5578 309870.7462 9.9306 10.0417 PRESSURE: 44348000 -716.129 58.1618 -112.495 58.1618 -458.765 232.32 -112.495 232.32 -242.331 GPRESSURE: 44348000 -843.294 126.944 -240.868 99.093 -303.635 318.509 -18.3763 286.857 -213.568 PRESSAVG: 44348000 34.5372 -28.8348 -47.3499 -28.8348 -81.0884 -27.1827 -47.3499 -27.1827 11.4348 GPRESSAVG: 44348000 32.2547 -28.7869 -46.2507 -27.1841 -79.1627 -26.9939 -46.1489 -29.6942 11.3955 TIMING: 44348000 CPU: 15965.9, 0.00846306/step Wall: 15965.9, 0.00846306/step, 13.287 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44348000 1917.0132 10337.4958 6825.7366 84.9301 -67994.2594 -503.5721 0.0000 0.0000 21905.4290 -27427.2269 309.6045 -49332.6559 -27251.8538 309.7317 -472.4083 -453.4990 310939.6935 -11.7055 -11.8375 PRESSURE: 44348500 180.184 219.676 -29.4269 219.676 -376.995 -525.635 -29.4269 -525.635 -192.099 GPRESSURE: 44348500 111.833 173.561 -85.3267 297.654 -272.412 -633.132 -158.758 -553.592 -129.253 PRESSAVG: 44348500 -5.16564 26.5632 1.06142 26.5632 -10.7376 -20.1703 1.06142 -20.1703 1.44881 GPRESSAVG: 44348500 -2.90881 26.9843 2.17328 25.7984 -10.2661 -22.0006 0.533766 -19.4148 0.410669 TIMING: 44348500 CPU: 15970.1, 0.00852266/step Wall: 15970.1, 0.00852266/step, 13.3794 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44348500 1853.2863 10334.5637 6910.1060 73.6666 -67395.1959 -816.4385 0.0000 0.0000 21815.2433 -27224.7684 308.3298 -49040.0117 -27051.9426 310.1696 -129.6369 -96.6105 311019.1426 -4.8181 -4.2547 LDB: ============= START OF LOAD BALANCING ============== 15973.8 LDB: ============== END OF LOAD BALANCING =============== 15973.8 LDB: =============== DONE WITH MIGRATION ================ 15973.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15974.1 LDB: Largest compute 1532 load 0.040094 is 13.3% of average load 0.300600 LDB: Average compute 0.010261 is 3.4% of average load 0.300600 LDB: TIME 15974.1 LOAD: AVG 0.3006 MAX 0.327021 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15974.1 LOAD: AVG 0.3006 MAX 0.327021 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15974.1 LOAD: AVG 0.3006 MAX 0.316933 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15974.2 LDB: =============== DONE WITH MIGRATION ================ 15974.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44349000 67.2228 -194.347 423.319 -194.347 652.689 -136.072 423.319 -136.072 429.483 GPRESSURE: 44349000 162.415 -115.791 386.013 -328.982 555.377 -115.722 285.165 -50.248 505.808 PRESSAVG: 44349000 -7.51548 20.2596 29.2861 20.2596 8.3546 -60.0654 29.2861 -60.0654 31.042 GPRESSAVG: 44349000 -9.35485 21.0605 28.7069 20.003 7.14089 -60.0609 29.1332 -62.5705 31.752 TIMING: 44349000 CPU: 15974.4, 0.00850127/step Wall: 15974.4, 0.00850127/step, 13.3446 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44349000 1822.2522 10313.0877 6837.9116 90.8928 -67878.8068 -479.4928 0.0000 0.0000 21929.5420 -27364.6133 309.9453 -49294.1553 -27187.8348 310.4855 383.1316 407.8664 310595.4327 10.6270 9.8460 PRESSURE: 44349500 -428.906 199.332 -450.85 199.332 -645.039 240.95 -450.85 240.95 419.8 GPRESSURE: 44349500 -411.903 141.26 -394.088 39.7083 -559.802 392.05 -109.945 190.304 381.592 PRESSAVG: 44349500 -7.92318 13.1672 16.0194 13.1672 -49.3238 -6.80538 16.0194 -6.80538 -19.0087 GPRESSAVG: 44349500 -6.63731 11.8054 15.4281 11.525 -49.7445 -4.39871 16.2292 -7.53386 -20.715 TIMING: 44349500 CPU: 15978.6, 0.00843374/step Wall: 15978.6, 0.00843375/step, 13.2375 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44349500 1813.3518 10236.5301 6830.3631 73.0475 -67631.8073 -791.3716 0.0000 0.0000 22042.5588 -27427.3276 311.5426 -49469.8865 -27252.9755 310.1670 -218.0482 -196.7043 310257.8315 -25.4186 -25.6989 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 104.075 -72.5174 272.166 -72.5174 -175.337 -27.573 272.166 -27.573 -31.1987 GPRESSURE: 44350000 44.6175 -126.463 217.347 -112.081 -144.384 49.8818 295.15 -222.44 36.2147 PRESSAVG: 44350000 -31.0726 24.4935 -23.2395 24.4935 31.465 -66.9959 -23.2395 -66.9959 13.0267 GPRESSAVG: 44350000 -30.9238 25.2632 -22.4139 22.0752 33.1314 -68.1267 -24.2074 -64.3602 13.0204 TIMING: 44350000 CPU: 15982.8, 0.00845312/step Wall: 15982.8, 0.00845312/step, 13.2667 hours remaining, 3856.847656 MB of memory 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 1879.7054 10309.8795 6838.9103 83.3908 -67793.0582 -724.0880 0.0000 0.0000 21889.1241 -27516.1362 309.3740 -49405.2603 -27347.4894 309.0489 -34.1533 -21.1841 310009.5248 4.4730 5.0760 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44350000 LDB: ============= START OF LOAD BALANCING ============== 15987.3 LDB: ============== END OF LOAD BALANCING =============== 15987.3 LDB: =============== DONE WITH MIGRATION ================ 15987.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15987.7 LDB: Largest compute 1532 load 0.042499 is 14.1% of average load 0.300411 LDB: Average compute 0.010254 is 3.4% of average load 0.300411 LDB: TIME 15987.7 LOAD: AVG 0.300411 MAX 0.328049 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 15987.7 LOAD: AVG 0.300411 MAX 0.328049 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 15987.7 LOAD: AVG 0.300411 MAX 0.316776 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 15987.7 LDB: =============== DONE WITH MIGRATION ================ 15987.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44350500 296.32 131.224 97.4613 131.224 -325.679 -236.226 97.4613 -236.226 203.758 GPRESSURE: 44350500 453.889 372.187 127.086 211.979 -347.127 -242.766 95.5633 -169.754 239.593 PRESSAVG: 44350500 1.17883 17.7977 28.559 17.7977 -36.4778 20.8574 28.559 20.8574 13.4482 GPRESSAVG: 44350500 1.95401 16.4336 28.5769 19.382 -37.1901 20.474 30.5272 20.0454 12.6136 TIMING: 44350500 CPU: 15987.1, 0.00849707/step Wall: 15987.1, 0.00849707/step, 13.3345 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44350500 1949.8340 10231.7274 6791.9512 76.6565 -67963.7930 -517.2890 0.0000 0.0000 21928.4516 -27502.4613 309.9299 -49430.9129 -27334.4327 308.6799 58.1333 115.4516 309691.9862 -7.2836 -7.5408 PRESSURE: 44351000 -471.465 282.027 -93.876 282.027 9.69407 -131.561 -93.876 -131.561 -476.723 GPRESSURE: 44351000 -289.571 273.417 -4.20449 373.105 -135.968 -297.455 -220.034 -81.4281 -479.608 PRESSAVG: 44351000 25.8983 -0.126901 39.2126 -0.126901 -12.8433 -41.5763 39.2126 -41.5763 -24.0994 GPRESSAVG: 44351000 25.88 2.24555 36.1017 -1.0642 -12.6583 -40.7895 38.2202 -43.6254 -26.6257 TIMING: 44351000 CPU: 15991.3, 0.00846439/step Wall: 15991.3, 0.00846439/step, 13.282 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44351000 1934.6651 10325.2089 6811.6740 68.6686 -67769.9396 -650.3287 0.0000 0.0000 21792.4266 -27487.6251 308.0074 -49280.0516 -27321.7993 309.0077 -312.8312 -301.7157 310422.2375 -3.6815 -4.4680 PRESSURE: 44351500 544.253 147.674 230.259 147.674 855.294 -188.732 230.259 -188.732 -82.4849 GPRESSURE: 44351500 616.543 0.216722 214.963 -72.7545 676.692 -227.001 144.559 -270.9 -21.9635 PRESSAVG: 44351500 -20.1039 6.76824 -2.91013 6.76824 -69.0173 -31.2593 -2.91013 -31.2593 -47.6135 GPRESSAVG: 44351500 -20.3951 5.66485 -2.16189 5.94953 -71.764 -31.0525 -4.36036 -30.992 -46.5176 TIMING: 44351500 CPU: 15995.5, 0.00846232/step Wall: 15995.5, 0.00846231/step, 13.2776 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44351500 1869.6175 10335.1348 6853.6530 83.7554 -68105.3930 -391.1084 0.0000 0.0000 21910.5258 -27443.8148 309.6765 -49354.3406 -27273.5502 308.6770 439.0206 423.7574 311082.8108 -45.5782 -46.2256 LDB: ============= START OF LOAD BALANCING ============== 16000.9 LDB: ============== END OF LOAD BALANCING =============== 16000.9 LDB: =============== DONE WITH MIGRATION ================ 16000.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16001.2 LDB: Largest compute 145 load 0.042764 is 14.3% of average load 0.299719 LDB: Average compute 0.010255 is 3.4% of average load 0.299719 LDB: TIME 16001.2 LOAD: AVG 0.299719 MAX 0.333864 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16001.2 LOAD: AVG 0.299719 MAX 0.333864 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16001.2 LOAD: AVG 0.299719 MAX 0.315435 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16001.2 LDB: =============== DONE WITH MIGRATION ================ 16001.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44352000 -324.855 -134.614 -257.078 -134.614 -434.681 71.6679 -257.078 71.6679 -304.748 GPRESSURE: 44352000 -496.363 -192.064 -166.981 15.1164 -357.755 140.084 -296.615 168.924 -151.989 PRESSAVG: 44352000 4.65399 -73.5445 -92.9867 -73.5445 17.0493 -16.7581 -92.9867 -16.7581 -7.33164 GPRESSAVG: 44352000 3.79972 -73.1188 -93.3937 -69.8898 18.1582 -15.7835 -93.8447 -13.9754 -7.1937 TIMING: 44352000 CPU: 15999.8, 0.008484/step Wall: 15999.8, 0.008484/step, 13.3104 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44352000 1859.0336 10339.2493 6800.9002 87.9704 -67551.6994 -837.9438 0.0000 0.0000 21999.3624 -27303.1273 310.9321 -49302.4897 -27130.7220 309.4913 -354.7615 -335.3690 310381.3349 4.7905 4.9214 PRESSURE: 44352500 -207.752 -36.7663 126.088 -36.7663 -191.3 -45.1525 126.088 -45.1525 -133.535 GPRESSURE: 44352500 -162.298 -170.453 40.3248 74.3378 -252.939 24.5156 127.689 -22.1145 -107.762 PRESSAVG: 44352500 27.9406 2.84565 7.03886 2.84565 -21.8081 -3.6902 7.03886 -3.6902 -11.8734 GPRESSAVG: 44352500 27.7922 1.89904 5.86333 2.62438 -20.0517 -4.60356 8.84971 -4.22928 -11.8954 TIMING: 44352500 CPU: 16004, 0.00845817/step Wall: 16004, 0.00845817/step, 13.2687 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44352500 1812.1883 10465.4958 6825.0648 81.0074 -67769.8622 -650.1838 0.0000 0.0000 21943.2442 -27293.0455 310.1390 -49236.2897 -27121.8815 310.4869 -177.5291 -174.3334 310617.5966 -1.9136 -1.3850 PRESSURE: 44353000 347.245 -431.691 119.555 -431.691 113.764 -276.394 119.555 -276.394 273.452 GPRESSURE: 44353000 438.774 -258.857 44.3409 -539.434 178.995 -69.0604 118.796 -2.47344 182.763 PRESSAVG: 44353000 36.3326 -43.7497 12.4402 -43.7497 -2.69653 22.8196 12.4402 22.8196 19.2148 GPRESSAVG: 44353000 36.5874 -42.0002 11.3216 -44.1753 -4.74589 23.017 12.7216 23.0076 19.4729 TIMING: 44353000 CPU: 16008.2, 0.00844925/step Wall: 16008.2, 0.00844925/step, 13.2536 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44353000 1826.9545 10328.5842 6810.5993 75.1841 -67749.1688 -572.7698 0.0000 0.0000 21949.0987 -27331.5179 310.2217 -49280.6165 -27153.3778 309.5044 244.8206 266.8441 312116.5233 17.6170 17.1048 PRESSURE: 44353500 -957.535 -21.3688 -104.153 -21.3688 -798.663 -131.284 -104.153 -131.284 -162.357 GPRESSURE: 44353500 -739.776 -144.106 -169.06 -80.951 -794.942 178.077 7.57441 -276.267 -329.559 PRESSAVG: 44353500 -10.195 -44.171 72.5654 -44.171 37.2386 63.0268 72.5654 63.0268 -4.79565 GPRESSAVG: 44353500 -11.1705 -43.9453 73.5893 -43.5511 39.8898 65.5222 73.0108 65.1622 -4.75838 TIMING: 44353500 CPU: 16012.4, 0.00841797/step Wall: 16012.4, 0.00841797/step, 13.2034 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44353500 1884.8875 10240.8195 6821.7630 82.5112 -67567.6507 -782.3042 0.0000 0.0000 21970.3449 -27349.6289 310.5220 -49319.9738 -27166.9145 309.8829 -639.5182 -621.4257 312084.8561 7.4160 7.9870 LDB: ============= START OF LOAD BALANCING ============== 16014.4 LDB: ============== END OF LOAD BALANCING =============== 16014.4 LDB: =============== DONE WITH MIGRATION ================ 16014.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16014.8 LDB: Largest compute 2942 load 0.043864 is 14.7% of average load 0.299245 LDB: Average compute 0.010231 is 3.4% of average load 0.299245 LDB: TIME 16014.8 LOAD: AVG 0.299245 MAX 0.327382 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16014.8 LOAD: AVG 0.299245 MAX 0.327382 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16014.8 LOAD: AVG 0.299245 MAX 0.315567 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16014.8 LDB: =============== DONE WITH MIGRATION ================ 16014.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44354000 584.579 0.273837 -103.513 0.273837 -440.507 80.4923 -103.513 80.4923 65.2289 GPRESSURE: 44354000 498.995 -169.517 -52.9325 -60.7897 -279.174 -136.396 -104.008 84.0488 38.6365 PRESSAVG: 44354000 19.3752 -62.0923 -31.5015 -62.0923 41.2902 50.1237 -31.5015 50.1237 -4.54175 GPRESSAVG: 44354000 20.005 -60.2095 -31.4348 -61.5277 37.4898 46.8729 -33.0625 49.1937 -4.0246 TIMING: 44354000 CPU: 16016.7, 0.00848959/step Wall: 16016.7, 0.00848959/step, 13.3145 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44354000 1909.4322 10396.3254 6855.6751 81.7678 -67830.1182 -598.6534 0.0000 0.0000 22079.9716 -27105.5994 312.0714 -49185.5710 -26928.8043 311.4883 69.7669 86.1525 309777.6974 18.7079 17.8234 PRESSURE: 44354500 -98.713 -342.733 -353.723 -342.733 77.0763 419.882 -353.723 419.882 -576.029 GPRESSURE: 44354500 -222.779 -283.405 -269.42 -457.206 183.008 364.368 -329.34 272.43 -451.654 PRESSAVG: 44354500 -5.33344 -103.902 -2.77884 -103.902 -12.3902 29.0334 -2.77884 29.0334 13.281 GPRESSAVG: 44354500 -5.94192 -103.271 -3.06068 -103.077 -10.1728 30.1518 -5.02868 26.9866 11.9025 TIMING: 44354500 CPU: 16021, 0.00852567/step Wall: 16021, 0.00852566/step, 13.3699 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44354500 1906.3408 10384.4783 6877.2421 72.6886 -67717.6473 -690.4593 0.0000 0.0000 21910.2275 -27257.1294 309.6723 -49167.3569 -27087.5238 310.1859 -199.2218 -163.8081 311641.4798 -1.4809 -1.4041 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 -357.651 616.778 175.416 616.778 -401.707 -469.165 175.416 -469.165 183.498 GPRESSURE: 44355000 -294.826 639.946 40.306 575.698 -385.589 -422.2 187.478 -279.502 177.415 PRESSAVG: 44355000 -2.17419 -28.1362 -40.7302 -28.1362 29.1076 39.4533 -40.7302 39.4533 -20.9387 GPRESSAVG: 44355000 -0.568402 -27.4922 -41.1526 -29.7758 25.9484 40.1371 -39.4572 39.5383 -21.6402 TIMING: 44355000 CPU: 16025.2, 0.00852746/step Wall: 16025.2, 0.00852746/step, 13.3715 hours remaining, 3856.847656 MB of memory 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 1878.6838 10319.6400 6843.4749 85.0351 -67501.6825 -717.0727 0.0000 0.0000 21933.8215 -27158.0998 310.0058 -49091.9213 -26986.9264 311.2646 -191.9534 -167.6667 311670.0912 1.9982 1.2466 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44355000 LDB: ============= START OF LOAD BALANCING ============== 16028 LDB: ============== END OF LOAD BALANCING =============== 16028 LDB: =============== DONE WITH MIGRATION ================ 16028 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16028.4 LDB: Largest compute 154 load 0.042596 is 14.2% of average load 0.300557 LDB: Average compute 0.010227 is 3.4% of average load 0.300557 LDB: TIME 16028.4 LOAD: AVG 0.300557 MAX 0.33109 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16028.4 LOAD: AVG 0.300557 MAX 0.33109 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16028.4 LOAD: AVG 0.300557 MAX 0.316825 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16028.4 LDB: =============== DONE WITH MIGRATION ================ 16028.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44355500 -244.996 -158.483 297.291 -158.483 571.996 -39.896 297.291 -39.896 -337.788 GPRESSURE: 44355500 -328.197 -129.073 307.283 -173.758 763.201 -276.09 433.276 -58.412 -389.866 PRESSAVG: 44355500 -7.41414 -37.7018 12.8631 -37.7018 1.47373 -41.0194 12.8631 -41.0194 -15.7169 GPRESSAVG: 44355500 -7.28157 -38.8685 13.4275 -40.1205 1.67852 -43.7899 11.334 -43.4691 -14.9396 TIMING: 44355500 CPU: 16029.4, 0.00846289/step Wall: 16029.4, 0.00846289/step, 13.2691 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44355500 1887.0665 10369.5447 6802.5442 69.3310 -67675.5930 -682.7957 0.0000 0.0000 21891.2428 -27338.6595 309.4040 -49229.9023 -27170.6350 310.3829 -3.5961 15.0460 310528.9063 -7.2191 -6.8476 PRESSURE: 44356000 57.383 -401.899 259.795 -401.899 30.8519 134.991 259.795 134.991 786.705 GPRESSURE: 44356000 96.9757 -2.38723 180.126 -316.665 65.0034 224.153 160.685 41.3351 746.742 PRESSAVG: 44356000 -5.07288 11.8016 -14.0516 11.8016 6.43396 9.36275 -14.0516 9.36275 -4.61152 GPRESSAVG: 44356000 -3.28732 10.963 -14.3639 11.6657 5.50476 10.8543 -12.1707 9.9132 -2.9542 TIMING: 44356000 CPU: 16033.7, 0.00845486/step Wall: 16033.7, 0.00845486/step, 13.2553 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44356000 1918.6472 10186.1777 6896.6243 78.0767 -68129.9324 -506.0247 0.0000 0.0000 22035.4811 -27520.9502 311.4426 -49556.4312 -27352.6944 309.4717 291.6467 302.9069 309776.3180 -1.0835 -0.2456 PRESSURE: 44356500 -225.895 63.4349 102.726 63.4349 184.619 54.3034 102.726 54.3034 508.522 GPRESSURE: 44356500 -47.6681 83.211 70.273 -226.336 162.173 86.5757 -130.794 49.1287 424.011 PRESSAVG: 44356500 -6.21676 19.1067 -36.6569 19.1067 31.853 58.1939 -36.6569 58.1939 -13.8628 GPRESSAVG: 44356500 -6.56262 18.8236 -37.6379 16.6433 32.3908 58.5167 -37.6607 60.6725 -14.0573 TIMING: 44356500 CPU: 16037.9, 0.00844399/step Wall: 16037.9, 0.00844399/step, 13.2371 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44356500 1856.3378 10361.2422 6817.0643 78.0373 -67803.4480 -524.8763 0.0000 0.0000 21749.0108 -27466.6319 307.3937 -49215.6427 -27298.1850 309.0288 155.7488 179.5052 309815.5263 3.9245 3.9236 LDB: ============= START OF LOAD BALANCING ============== 16041.5 LDB: ============== END OF LOAD BALANCING =============== 16041.5 LDB: =============== DONE WITH MIGRATION ================ 16041.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16041.9 LDB: Largest compute 98 load 0.045042 is 15.0% of average load 0.300347 LDB: Average compute 0.010269 is 3.4% of average load 0.300347 LDB: TIME 16041.9 LOAD: AVG 0.300347 MAX 0.325774 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16041.9 LOAD: AVG 0.300347 MAX 0.325774 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16041.9 LOAD: AVG 0.300347 MAX 0.316467 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16041.9 LDB: =============== DONE WITH MIGRATION ================ 16041.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44357000 -301.343 101.355 12.9618 101.355 -202.811 -105.898 12.9618 -105.898 -44.2566 GPRESSURE: 44357000 -280.19 224.611 -137.911 134.712 -219.954 -20.8053 -8.37257 -116.492 62.5271 PRESSAVG: 44357000 22.2437 67.8037 -20.8061 67.8037 -23.9733 49.9923 -20.8061 49.9923 0.114481 GPRESSAVG: 44357000 23.8624 68.9171 -21.1814 68.0608 -22.4671 52.2722 -21.2174 48.5391 -0.0743726 TIMING: 44357000 CPU: 16042.1, 0.00847576/step Wall: 16042.1, 0.00847576/step, 13.2858 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44357000 1874.1879 10292.7649 6858.3533 78.3541 -67901.0480 -821.5887 0.0000 0.0000 21817.5306 -27801.4458 308.3622 -49618.9764 -27632.1770 308.7200 -182.8038 -145.8724 309405.3219 -0.5384 0.4403 PRESSURE: 44357500 60.8471 228.313 179.971 228.313 693.559 -188.771 179.971 -188.771 1011.97 GPRESSURE: 44357500 208.63 326.933 209.748 162.97 744.867 -101.233 -21.6608 -300.605 869.57 PRESSAVG: 44357500 -31.6774 -15.9656 -19.6 -15.9656 21.3853 73.4826 -19.6 73.4826 16.9974 GPRESSAVG: 44357500 -31.1051 -15.4761 -16.8123 -15.7792 20.1593 72.4489 -18.1605 73.7222 16.5046 TIMING: 44357500 CPU: 16046.4, 0.00847393/step Wall: 16046.4, 0.00847393/step, 13.2817 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44357500 1807.2087 10385.0936 6887.5099 86.9165 -67963.2149 -694.2088 0.0000 0.0000 21666.9197 -27823.7754 306.2335 -49490.6951 -27645.2978 308.1326 588.7914 607.6891 309432.5904 2.2351 1.8529 PRESSURE: 44358000 -120.21 -95.5591 439.924 -95.5591 -360.567 436.035 439.924 436.035 297.344 GPRESSURE: 44358000 -83.5514 -360.401 287.866 -2.88982 -244.956 336.465 158.243 436.806 176.036 PRESSAVG: 44358000 -42.3065 -18.1496 23.1546 -18.1496 74.0517 -54.901 23.1546 -54.901 14.747 GPRESSAVG: 44358000 -42.2091 -19.1744 21.4436 -15.5239 73.6742 -55.6943 23.0989 -55.194 14.8984 TIMING: 44358000 CPU: 16050.6, 0.0084856/step Wall: 16050.6, 0.0084856/step, 13.2988 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44358000 1894.7626 10336.8532 6849.6569 90.3719 -67880.6990 -541.9471 0.0000 0.0000 21858.3287 -27392.6728 308.9388 -49251.0015 -27222.2940 309.8186 -61.1443 -50.8241 309518.2963 15.4974 15.4545 LDB: ============= START OF LOAD BALANCING ============== 16055.1 LDB: ============== END OF LOAD BALANCING =============== 16055.1 LDB: =============== DONE WITH MIGRATION ================ 16055.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16055.5 LDB: Largest compute 2939 load 0.042507 is 14.1% of average load 0.300966 LDB: Average compute 0.010281 is 3.4% of average load 0.300966 LDB: TIME 16055.5 LOAD: AVG 0.300966 MAX 0.325009 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16055.5 LOAD: AVG 0.300966 MAX 0.325009 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16055.5 LOAD: AVG 0.300966 MAX 0.317443 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16055.5 LDB: =============== DONE WITH MIGRATION ================ 16055.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44358500 92.3854 248.528 196.413 248.528 607.441 64.9543 196.413 64.9543 -439.993 GPRESSURE: 44358500 96.2384 204.026 102.242 201.254 534.878 38.757 248.529 3.7076 -309.197 PRESSAVG: 44358500 -46.9852 38.3829 23.2088 38.3829 81.0433 0.159014 23.2088 0.159014 -3.62268 GPRESSAVG: 44358500 -50.7467 41.1876 24.3212 34.4677 81.552 0.385853 21.2163 0.672825 -1.4013 TIMING: 44358500 CPU: 16054.9, 0.00851386/step Wall: 16054.9, 0.00851386/step, 13.3419 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44358500 1882.8373 10456.3781 6849.1182 92.5130 -67585.6272 -712.5937 0.0000 0.0000 21971.7153 -27045.6591 310.5414 -49017.3744 -26874.4960 311.1108 86.6111 107.3064 310025.5082 10.1452 9.8014 PRESSURE: 44359000 220.261 -173.762 12.6822 -173.762 719.858 110.276 12.6822 110.276 878.435 GPRESSURE: 44359000 417.55 -270.42 -155.858 -198.422 699.464 97.1189 95.2785 29.0818 796.56 PRESSAVG: 44359000 -95.8236 28.2018 25.4149 28.2018 31.2682 55.1015 25.4149 55.1015 -3.31508 GPRESSAVG: 44359000 -95.2214 28.6052 25.0318 25.6467 28.7529 53.8533 27.7339 56.1726 -1.36746 TIMING: 44359000 CPU: 16059.1, 0.0084384/step Wall: 16059.1, 0.0084384/step, 13.2225 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44359000 1872.8960 10359.5834 6831.9717 84.0195 -67841.8808 -368.4851 0.0000 0.0000 21945.5013 -27116.3939 310.1709 -49061.8953 -26953.3116 311.2511 606.1851 637.8582 311390.4948 -22.6235 -22.6120 PRESSURE: 44359500 567.108 113.019 63.9723 113.019 285.803 -129.543 63.9723 -129.543 298.646 GPRESSURE: 44359500 566.728 -50.2784 40.297 -45.6172 235.436 -36.347 293.535 77.7366 292.313 PRESSAVG: 44359500 -37.6265 28.487 -11.0614 28.487 50.9106 55.2625 -11.0614 55.2625 3.38898 GPRESSAVG: 44359500 -39.448 30.1018 -10.4371 27.5256 50.5992 53.7807 -10.7771 56.5578 1.44375 TIMING: 44359500 CPU: 16063.3, 0.00846252/step Wall: 16063.3, 0.00846252/step, 13.2591 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44359500 1836.4458 10289.2438 6859.0607 80.8489 -67781.8212 -504.1956 0.0000 0.0000 21831.2079 -27389.2096 308.5555 -49220.4176 -27209.4697 310.9322 383.8524 364.8257 310116.9494 5.5577 4.1983 LDB: ============= START OF LOAD BALANCING ============== 16068.7 LDB: ============== END OF LOAD BALANCING =============== 16068.7 LDB: =============== DONE WITH MIGRATION ================ 16068.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16069 LDB: Largest compute 2882 load 0.044176 is 14.7% of average load 0.299988 LDB: Average compute 0.010266 is 3.4% of average load 0.299988 LDB: TIME 16069 LOAD: AVG 0.299988 MAX 0.328822 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16069 LOAD: AVG 0.299988 MAX 0.328822 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16069 LOAD: AVG 0.299988 MAX 0.316194 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16069 LDB: =============== DONE WITH MIGRATION ================ 16069 Info: useSync: 1 useProxySync: 0 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 -391.56 -274.512 108.557 -274.512 -472.206 -245.536 108.557 -245.536 -248.19 GPRESSURE: 44360000 -186.692 -421.98 283.9 -223.006 -491.538 -293.605 214.542 -268.769 -313.177 PRESSAVG: 44360000 -81.0113 58.9908 -13.1277 58.9908 88.7433 53.1934 -13.1277 53.1934 -13.5826 GPRESSAVG: 44360000 -80.7143 58.759 -14.7193 59.0049 88.3021 52.5757 -14.0852 53.9487 -15.55 TIMING: 44360000 CPU: 16067.6, 0.00854491/step Wall: 16067.6, 0.00854491/step, 13.387 hours remaining, 3856.847656 MB of memory 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 1869.8593 10248.5584 6795.7230 76.6371 -67693.2407 -836.5533 0.0000 0.0000 21882.8912 -27656.1250 309.2860 -49539.0162 -27492.4952 309.0393 -370.6522 -330.4690 309775.3620 -1.9502 -2.6540 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44360000 PRESSURE: 44360500 -397.679 -80.5563 -370.054 -80.5563 37.7996 298.612 -370.054 298.612 443.014 GPRESSURE: 44360500 -348.926 -53.8319 -366.449 -155.089 60.2221 335.142 -150.707 -20.26 373.477 PRESSAVG: 44360500 4.23545 51.5657 -15.8075 51.5657 36.8237 -46.0939 -15.8075 -46.0939 33.0177 GPRESSAVG: 44360500 3.60603 53.0348 -14.9258 51.0717 37.9576 -44.3683 -16.5914 -45.5598 32.6272 TIMING: 44360500 CPU: 16071.8, 0.00847573/step Wall: 16071.8, 0.00847573/step, 13.2775 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44360500 1866.6160 10251.3486 6922.9033 88.5103 -67826.9926 -745.4400 0.0000 0.0000 21819.7293 -27623.3251 308.3932 -49443.0543 -27453.0877 308.9504 27.7117 28.2577 309580.5551 24.6923 24.7303 PRESSURE: 44361000 -26.1825 -266.031 311.317 -266.031 -167.434 -14.433 311.317 -14.433 644.777 GPRESSURE: 44361000 57.7054 -145.782 235.861 -300.759 -13.2434 -103.616 102.208 81.9872 466.526 PRESSAVG: 44361000 -15.4503 -3.34673 13.021 -3.34673 53.9927 1.44204 13.021 1.44204 -15.536 GPRESSAVG: 44361000 -17.5388 -2.57396 11.0029 -1.74507 51.5748 3.39171 12.4651 1.83466 -13.8392 TIMING: 44361000 CPU: 16076.1, 0.0084907/step Wall: 16076.1, 0.0084907/step, 13.2997 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44361000 1886.9457 10311.0833 6872.5753 76.2468 -67882.4317 -673.3891 0.0000 0.0000 21940.9278 -27468.0420 310.1062 -49408.9698 -27300.7585 310.3963 150.3869 170.3293 310093.2486 7.6688 6.7323 PRESSURE: 44361500 -120.255 -72.7633 15.1178 -72.7633 23.8813 -212.576 15.1178 -212.576 64.3742 GPRESSURE: 44361500 -250.601 -46.2261 -150.693 -104.501 -11.4201 -230.325 42.323 -68.8813 231.906 PRESSAVG: 44361500 0.777115 26.1596 27.7791 26.1596 3.0883 -55.246 27.7791 -55.246 15.8217 GPRESSAVG: 44361500 1.7806 25.2159 28.3146 26.6518 2.92728 -55.9901 27.769 -55.6233 15.2412 TIMING: 44361500 CPU: 16080.3, 0.00847817/step Wall: 16080.3, 0.00847817/step, 13.2789 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44361500 1861.4577 10235.4891 6883.1766 85.6780 -67985.7447 -533.3047 0.0000 0.0000 21905.3578 -27547.8903 309.6035 -49453.2481 -27372.8828 310.0263 -10.6665 -10.0385 310853.5666 6.5624 6.6497 LDB: ============= START OF LOAD BALANCING ============== 16082.3 LDB: ============== END OF LOAD BALANCING =============== 16082.3 LDB: =============== DONE WITH MIGRATION ================ 16082.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16082.6 LDB: Largest compute 145 load 0.044806 is 14.9% of average load 0.300223 LDB: Average compute 0.010247 is 3.4% of average load 0.300223 LDB: TIME 16082.6 LOAD: AVG 0.300223 MAX 0.323013 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16082.6 LOAD: AVG 0.300223 MAX 0.323013 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16082.6 LOAD: AVG 0.300223 MAX 0.316538 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16082.6 LDB: =============== DONE WITH MIGRATION ================ 16082.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44362000 -906.019 -340.823 -564.013 -340.823 88.1535 -43.9045 -564.013 -43.9045 -918.742 GPRESSURE: 44362000 -653.854 -183.783 -470.389 -352.56 -127.997 -61.4252 -483.952 -233.239 -886.079 PRESSAVG: 44362000 -75.0305 14.3895 -30.0007 14.3895 44.0393 -10.628 -30.0007 -10.628 5.59682 GPRESSAVG: 44362000 -76.4827 12.3321 -28.8231 14.9179 43.2125 -9.77455 -31.3243 -10.736 6.34881 TIMING: 44362000 CPU: 16084.6, 0.00848265/step Wall: 16084.6, 0.00848265/step, 13.2848 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44362000 1939.0343 10379.5365 6811.6529 82.6929 -67964.3509 -677.8287 0.0000 0.0000 21878.8680 -27550.3950 309.2291 -49429.2630 -27382.9838 309.6893 -578.8690 -555.9764 311173.7994 -8.4648 -8.9738 PRESSURE: 44362500 372.977 25.0933 233.266 25.0933 353.229 -360.621 233.266 -360.621 408.423 GPRESSURE: 44362500 560.841 31.5149 73.415 -31.1353 180.738 -154.39 180.407 -302.068 500.045 PRESSAVG: 44362500 -13.6177 -45.7968 -9.0306 -45.7968 11.9449 45.7958 -9.0306 45.7958 14.2613 GPRESSAVG: 44362500 -12.2052 -46.0719 -9.41747 -45.9594 11.2401 45.991 -7.06343 45.3173 13.084 TIMING: 44362500 CPU: 16088.8, 0.0084453/step Wall: 16088.8, 0.0084453/step, 13.2251 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44362500 1844.0013 10205.9753 6924.6125 69.8738 -67708.4052 -872.3445 0.0000 0.0000 22006.1523 -27530.1344 311.0281 -49536.2867 -27359.6513 310.2318 378.2097 413.8744 309211.4493 4.1962 4.0396 PRESSURE: 44363000 19.2749 -51.2041 -268.754 -51.2041 -312.042 243.418 -268.754 243.418 -107.08 GPRESSURE: 44363000 -26.02 -247.402 -162.87 -109.331 -268.736 233.263 -451.623 408.477 -28.9223 PRESSAVG: 44363000 -27.445 -49.2119 23.8543 -49.2119 28.4316 23.0148 23.8543 23.0148 -8.12394 GPRESSAVG: 44363000 -27.9221 -50.3808 21.1573 -49.3345 27.9303 23.1471 22.6261 22.3789 -7.87804 TIMING: 44363000 CPU: 16093, 0.00843681/step Wall: 16093, 0.00843681/step, 13.2106 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44363000 1889.0255 10319.5995 6855.9999 79.8444 -68058.5628 -478.6804 0.0000 0.0000 21995.3590 -27397.4149 310.8755 -49392.7739 -27222.1900 309.9129 -133.2824 -107.8927 310471.2269 -2.3791 -2.6233 LDB: ============= START OF LOAD BALANCING ============== 16095.8 LDB: ============== END OF LOAD BALANCING =============== 16095.8 LDB: =============== DONE WITH MIGRATION ================ 16095.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16096.2 LDB: Largest compute 98 load 0.045110 is 15.0% of average load 0.301340 LDB: Average compute 0.010263 is 3.4% of average load 0.301340 LDB: TIME 16096.2 LOAD: AVG 0.30134 MAX 0.325519 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16096.2 LOAD: AVG 0.30134 MAX 0.325519 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16096.2 LOAD: AVG 0.30134 MAX 0.317912 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16096.2 LDB: =============== DONE WITH MIGRATION ================ 16096.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44363500 -475.569 -279.061 29.0892 -279.061 -118.692 400.361 29.0892 400.361 8.52085 GPRESSURE: 44363500 -363.082 -59.5514 107.871 -118.174 -22.2592 208.883 223.733 426.317 -94.4022 PRESSAVG: 44363500 20.7491 -19.0395 -2.0083 -19.0395 -49.1563 78.5582 -2.0083 78.5582 19.982 GPRESSAVG: 44363500 19.0865 -17.8596 0.0841932 -19.0311 -48.4777 77.5258 -2.50947 76.4484 18.8012 TIMING: 44363500 CPU: 16097.2, 0.00844702/step Wall: 16097.2, 0.00844702/step, 13.2255 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44363500 1873.6218 10401.8817 6810.9676 87.1680 -67910.9984 -586.2971 0.0000 0.0000 22180.8135 -27142.8430 313.4967 -49323.6564 -26979.9105 310.2169 -195.2469 -159.9145 310497.0520 -2.8084 -3.5300 PRESSURE: 44364000 63.7107 -370.92 -112.849 -370.92 236.32 -503.472 -112.849 -503.472 305.584 GPRESSURE: 44364000 110.156 -224.076 -320.24 -177.117 292.613 -579.622 -60.0384 -356.275 309.757 PRESSAVG: 44364000 26.8143 -22.1217 5.42305 -22.1217 -27.4649 24.9275 5.42305 24.9275 -2.32222 GPRESSAVG: 44364000 27.1939 -25.3583 6.57551 -24.8497 -29.6685 23.8865 5.74684 25.9287 -0.583877 TIMING: 44364000 CPU: 16101.4, 0.00842654/step Wall: 16101.4, 0.00842654/step, 13.1922 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44364000 1827.4069 10332.3207 6891.7497 88.4000 -67633.5765 -670.8831 0.0000 0.0000 22086.7500 -27077.8324 312.1672 -49164.5824 -26906.7935 311.1385 201.8718 237.5087 311176.0604 -0.9909 -1.0195 PRESSURE: 44364500 -577.854 110.853 253.097 110.853 363.124 -194.26 253.097 -194.26 393.297 GPRESSURE: 44364500 -425.039 23.826 234.299 -62.2006 238.368 -162.957 128.967 -386.605 496.533 PRESSAVG: 44364500 28.5411 -41.5853 1.15583 -41.5853 -8.51554 7.90742 1.15583 7.90742 -11.5385 GPRESSAVG: 44364500 27.9279 -38.7412 2.06016 -41.3444 -5.74967 9.92637 -0.456791 6.25602 -11.2521 TIMING: 44364500 CPU: 16105.6, 0.00841481/step Wall: 16105.6, 0.00841481/step, 13.1727 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44364500 1849.2900 10382.5518 6826.0471 72.8301 -67388.0727 -798.6170 0.0000 0.0000 21967.8766 -27088.0942 310.4871 -49055.9708 -26912.0013 311.2794 59.5224 103.2874 311131.1166 2.8290 3.6420 LDB: ============= START OF LOAD BALANCING ============== 16109.3 LDB: ============== END OF LOAD BALANCING =============== 16109.3 LDB: =============== DONE WITH MIGRATION ================ 16109.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16109.6 LDB: Largest compute 145 load 0.043382 is 14.5% of average load 0.299984 LDB: Average compute 0.010217 is 3.4% of average load 0.299984 LDB: TIME 16109.7 LOAD: AVG 0.299984 MAX 0.324191 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16109.7 LOAD: AVG 0.299984 MAX 0.324191 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16109.7 LOAD: AVG 0.299984 MAX 0.316373 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16109.7 LDB: =============== DONE WITH MIGRATION ================ 16109.7 Info: useSync: 1 useProxySync: 0 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 -522.74 132.151 -230.759 132.151 145.477 5.98973 -230.759 5.98973 -102.542 GPRESSURE: 44365000 -439.421 156.039 -355.103 -90.9983 148.976 172.433 -23.4269 -12.8726 -173.245 PRESSAVG: 44365000 -18.9002 5.49728 6.20438 5.49728 2.48318 21.5875 6.20438 21.5875 22.9542 GPRESSAVG: 44365000 -16.9737 3.34435 6.70384 7.34382 0.267169 24.2018 7.63777 21.7888 25.061 TIMING: 44365000 CPU: 16110, 0.00864041/step Wall: 16110, 0.00864041/step, 13.5246 hours remaining, 3856.847656 MB of memory 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 1891.1889 10401.5243 6801.4300 89.4438 -68033.7047 -442.3649 0.0000 0.0000 21997.9037 -27294.5789 310.9115 -49292.4826 -27131.6065 310.9544 -159.9350 -154.5636 311080.6323 2.1790 2.7848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44365000 PRESSURE: 44365500 -111.931 176.731 21.427 176.731 -109.501 145.565 21.427 145.565 -67.9326 GPRESSURE: 44365500 -117.52 215.199 -95.3662 -37.5304 -90.8623 -68.054 10.7267 86.6061 7.02194 PRESSAVG: 44365500 -60.7118 -6.17575 3.48353 -6.17575 -21.0439 -66.3873 3.48353 -66.3873 18.1974 GPRESSAVG: 44365500 -63.4296 -4.31692 5.90298 -7.27634 -19.6793 -66.9174 -0.532669 -67.2696 18.4366 TIMING: 44365500 CPU: 16114.2, 0.00847/step Wall: 16114.2, 0.00846999/step, 13.2567 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44365500 1895.7469 10478.3079 6826.6796 89.2477 -67751.9046 -733.5888 0.0000 0.0000 21929.9638 -27265.5475 309.9513 -49195.5113 -27087.8324 310.6612 -96.4549 -67.1200 311267.5958 -21.1861 -21.5574 PRESSURE: 44366000 125.095 252.384 166.794 252.384 -149.098 -221.302 166.794 -221.302 -113.511 GPRESSURE: 44366000 286.614 121.652 95.6036 147.384 -214.291 -261.142 122.78 -178.093 -165.718 PRESSAVG: 44366000 59.6409 20.2552 22.6311 20.2552 -8.22213 61.8437 22.6311 61.8437 2.83958 GPRESSAVG: 44366000 60.2726 19.6283 21.715 21.924 -9.90001 61.5025 24.3949 61.3296 2.21662 TIMING: 44366000 CPU: 16118.4, 0.00848364/step Wall: 16118.4, 0.00848364/step, 13.2769 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44366000 1891.2416 10197.2875 6848.1902 78.8046 -67985.4409 -483.2648 0.0000 0.0000 21981.8383 -27471.3434 310.6844 -49453.1817 -27300.5985 310.1382 -45.8377 -31.1315 310806.3130 18.0861 17.5297 LDB: ============= START OF LOAD BALANCING ============== 16123 LDB: ============== END OF LOAD BALANCING =============== 16123 LDB: =============== DONE WITH MIGRATION ================ 16123 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16123.3 LDB: Largest compute 145 load 0.043689 is 14.5% of average load 0.300757 LDB: Average compute 0.010246 is 3.4% of average load 0.300757 LDB: TIME 16123.3 LOAD: AVG 0.300757 MAX 0.32807 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16123.3 LOAD: AVG 0.300757 MAX 0.32807 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16123.3 LOAD: AVG 0.300757 MAX 0.317159 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16123.3 LDB: =============== DONE WITH MIGRATION ================ 16123.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44366500 -114.959 238.211 -222.322 238.211 294.248 -97.6333 -222.322 -97.6333 -142.752 GPRESSURE: 44366500 -26.9916 200.307 -27.5129 95.1328 295.719 -46.931 -119.398 -129.971 -172.711 PRESSAVG: 44366500 48.8101 8.94537 57.2094 8.94537 -75.7413 20.3733 57.2094 20.3733 29.465 GPRESSAVG: 44366500 47.7972 7.45587 57.8856 8.90792 -77.2233 21.5585 57.2266 20.5872 28.3913 TIMING: 44366500 CPU: 16122.7, 0.00852168/step Wall: 16122.7, 0.00852168/step, 13.3352 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44366500 1892.5221 10322.9137 6856.8359 80.2540 -67737.7823 -615.3005 0.0000 0.0000 21887.7304 -27312.8268 309.3544 -49200.5572 -27142.8402 309.3491 12.1788 32.0055 312541.5520 0.8446 -0.3449 PRESSURE: 44367000 -232.523 -123.53 -6.03541 -123.53 271.379 51.0136 -6.03541 51.0136 371.673 GPRESSURE: 44367000 -215.279 -362.23 -6.0363 -163.453 272.16 -99.5576 -177.227 137.403 374.964 PRESSAVG: 44367000 47.1791 -38.6451 29.625 -38.6451 -26.2109 13.7641 29.625 13.7641 -35.363 GPRESSAVG: 44367000 46.6163 -39.3015 30.1094 -40.4926 -24.569 15.038 30.0391 15.536 -35.4995 TIMING: 44367000 CPU: 16126.9, 0.00847734/step Wall: 16126.9, 0.00847734/step, 13.2647 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44367000 1889.7001 10303.5327 6867.8159 90.6190 -67544.2426 -564.7399 0.0000 0.0000 21937.3551 -27019.9597 310.0557 -48957.3148 -26847.7530 310.8546 136.8433 143.9480 312132.3002 -4.7983 -4.4840 PRESSURE: 44367500 46.344 86.865 195.337 86.865 -813.746 321.285 195.337 321.285 -378.392 GPRESSURE: 44367500 -184.719 76.0867 166.755 257.61 -616.814 87.4781 358.495 64.0622 -383.525 PRESSAVG: 44367500 31.5555 9.82628 -3.74327 9.82628 -9.72515 34.4706 -3.74327 34.4706 22.7587 GPRESSAVG: 44367500 30.7555 8.77701 -3.48994 10.6623 -10.8836 34.9089 -2.84261 31.9301 23.0645 TIMING: 44367500 CPU: 16131.2, 0.00845019/step Wall: 16131.2, 0.00845019/step, 13.221 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44367500 1887.6965 10426.1272 6849.8208 98.6809 -67826.2844 -552.6873 0.0000 0.0000 21878.7257 -27237.9204 309.2271 -49116.6461 -27068.9879 310.4703 -381.9315 -395.0196 311338.3608 14.8630 14.3121 LDB: ============= START OF LOAD BALANCING ============== 16136.5 LDB: ============== END OF LOAD BALANCING =============== 16136.5 LDB: =============== DONE WITH MIGRATION ================ 16136.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16136.9 LDB: Largest compute 2942 load 0.044260 is 14.8% of average load 0.298950 LDB: Average compute 0.010214 is 3.4% of average load 0.298950 LDB: TIME 16136.9 LOAD: AVG 0.29895 MAX 0.321304 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16136.9 LOAD: AVG 0.29895 MAX 0.321304 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16136.9 LOAD: AVG 0.29895 MAX 0.315331 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16136.9 LDB: =============== DONE WITH MIGRATION ================ 16136.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44368000 -2.82602 4.49457 154.216 4.49457 291.942 54.0218 154.216 54.0218 50.7737 GPRESSURE: 44368000 33.5918 -123.046 16.9407 27.2614 253.275 35.6184 160.894 -52.4096 57.3992 PRESSAVG: 44368000 -78.1046 -17.1239 -4.19666 -17.1239 42.8814 54.4589 -4.19666 54.4589 8.87718 GPRESSAVG: 44368000 -77.9826 -15.9068 -2.68645 -18.6075 43.0559 53.3381 -3.76377 56.0316 10.2257 TIMING: 44368000 CPU: 16135.4, 0.0084974/step Wall: 16135.4, 0.0084974/step, 13.2937 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44368000 1879.7725 10313.6515 6886.4746 90.2296 -67581.1113 -638.4905 0.0000 0.0000 21884.7441 -27164.7295 309.3121 -49049.4736 -26990.0169 309.9174 113.2966 114.7554 310786.0914 -8.7820 -8.2337 PRESSURE: 44368500 158.631 169.9 -290.911 169.9 96.588 -116.11 -290.911 -116.11 490.672 GPRESSURE: 44368500 151.561 86.2737 -132.288 100.2 150.204 -132.509 63.643 153.243 500.553 PRESSAVG: 44368500 59.286 -30.5149 11.7058 -30.5149 -0.524977 17.4351 11.7058 17.4351 14.6501 GPRESSAVG: 44368500 58.68 -30.0137 10.0544 -30.014 1.72684 18.7871 10.7165 17.0927 15.8635 TIMING: 44368500 CPU: 16139.6, 0.00847219/step Wall: 16139.6, 0.00847219/step, 13.2531 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44368500 1880.7172 10447.6454 6889.0228 84.8385 -67687.1711 -717.6491 0.0000 0.0000 21947.4217 -27155.1747 310.1980 -49102.5964 -26985.6059 311.3254 248.6306 267.4393 309322.9994 24.4704 25.4234 PRESSURE: 44369000 -117.54 -51.218 98.0014 -51.218 125.986 -298.35 98.0014 -298.35 -379.167 GPRESSURE: 44369000 -239.066 -29.4171 -24.7338 74.5516 125.355 -252.693 -40.2278 -300.56 -219.63 PRESSAVG: 44369000 26.6318 1.35749 -23.3429 1.35749 -11.9932 -11.0945 -23.3429 -11.0945 -28.1872 GPRESSAVG: 44369000 26.7098 0.0543147 -25.9557 1.3893 -12.8294 -12.6595 -24.3391 -11.3939 -28.8579 TIMING: 44369000 CPU: 16143.9, 0.00843304/step Wall: 16143.9, 0.00843304/step, 13.1907 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44369000 1806.2713 10242.6714 6894.9616 83.6494 -67490.9574 -894.1223 0.0000 0.0000 21794.2871 -27563.2389 308.0337 -49357.5261 -27387.7081 310.0262 -123.5737 -111.1136 312420.3964 -4.5162 -4.9925 PRESSURE: 44369500 -368.996 -346.595 -168.809 -346.595 -194.177 -157.14 -168.809 -157.14 464.619 GPRESSURE: 44369500 -309.045 -393.128 -73.6464 -276.686 127.406 -57.0617 -236.51 -111.164 186.555 PRESSAVG: 44369500 71.2144 -38.0194 -36.3853 -38.0194 -27.792 29.8216 -36.3853 29.8216 4.27456 GPRESSAVG: 44369500 71.586 -38.5042 -33.8204 -37.8976 -25.3553 30.2616 -37.8932 28.5107 5.13331 TIMING: 44369500 CPU: 16148.1, 0.00845454/step Wall: 16148.1, 0.00845454/step, 13.2231 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44369500 1807.2409 10242.9560 6916.7777 91.7165 -67595.6388 -700.7055 0.0000 0.0000 22139.1433 -27098.5099 312.9077 -49237.6532 -26922.8953 309.9728 -32.8513 1.6387 311767.2864 15.8990 17.1214 LDB: ============= START OF LOAD BALANCING ============== 16150.1 LDB: ============== END OF LOAD BALANCING =============== 16150.1 LDB: =============== DONE WITH MIGRATION ================ 16150.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16150.4 LDB: Largest compute 2970 load 0.045041 is 15.0% of average load 0.300705 LDB: Average compute 0.010239 is 3.4% of average load 0.300705 LDB: TIME 16150.4 LOAD: AVG 0.300705 MAX 0.325748 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16150.4 LOAD: AVG 0.300705 MAX 0.325748 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16150.4 LOAD: AVG 0.300705 MAX 0.317075 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16150.4 LDB: =============== DONE WITH MIGRATION ================ 16150.4 Info: useSync: 1 useProxySync: 0 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 -266.47 424.256 -27.9484 424.256 -620.257 -77.4268 -27.9484 -77.4268 373.727 GPRESSURE: 44370000 -363.758 315.303 -6.56327 388.375 -430.123 -37.8248 95.9431 -134.513 334.561 PRESSAVG: 44370000 -17.5861 19.0996 7.28504 19.0996 -5.39946 -75.078 7.28504 -75.078 -2.05127 GPRESSAVG: 44370000 -19.4606 19.6315 7.85042 18.9067 -6.60944 -75.5838 7.90707 -77.0368 -0.963798 TIMING: 44370000 CPU: 16152.3, 0.00846188/step Wall: 16152.3, 0.00846188/step, 13.2334 hours remaining, 3856.847656 MB of memory 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 1905.9474 10309.6886 6834.2603 90.5700 -67474.5944 -625.9484 0.0000 0.0000 21963.4655 -26996.6110 310.4248 -48960.0766 -26829.7525 311.2154 -171.0000 -153.1067 310250.9575 -8.3456 -9.0113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44370000 PRESSURE: 44370500 249.567 40.3721 -252.921 40.3721 149.059 -172.98 -252.921 -172.98 642.282 GPRESSURE: 44370500 207.799 -18.8568 -329.523 -91.1486 296.594 -172.957 -284.084 -172.389 614.819 PRESSAVG: 44370500 36.4361 -10.132 -55.4258 -10.132 -14.183 1.69521 -55.4258 1.69521 -0.212956 GPRESSAVG: 44370500 36.3491 -11.7303 -56.5494 -11.3036 -13.7784 2.82733 -55.3583 0.600781 -0.935506 TIMING: 44370500 CPU: 16156.6, 0.00848443/step Wall: 16156.6, 0.00848443/step, 13.2675 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44370500 1846.3148 10427.2026 6862.6312 78.4336 -67821.9071 -511.5369 0.0000 0.0000 22149.6543 -26969.2077 313.0563 -49118.8620 -26795.1760 311.6680 346.9695 373.0708 309601.2400 7.3467 7.2118 PRESSURE: 44371000 -931.897 -58.3393 -12.8268 -58.3393 -44.2169 -81.1831 -12.8268 -81.1831 -526.348 GPRESSURE: 44371000 -843.803 -225.031 -112.862 -177.922 5.27769 -240.443 -127.34 -145.767 -552.331 PRESSAVG: 44371000 -22.0446 -50.181 -37.09 -50.181 41.11 -11.0775 -37.09 -11.0775 25.7901 GPRESSAVG: 44371000 -22.2662 -49.3051 -37.0402 -49.3596 41.9413 -11.0355 -35.8929 -11.1285 24.8105 TIMING: 44371000 CPU: 16160.8, 0.00848392/step Wall: 16160.8, 0.00848392/step, 13.2656 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44371000 1894.0732 10394.6317 6855.5794 77.6466 -67746.6684 -719.0015 0.0000 0.0000 22123.3042 -27120.4349 312.6839 -49243.7391 -26946.7280 311.5473 -500.8207 -463.6187 311083.2870 14.9519 14.8285 LDB: ============= START OF LOAD BALANCING ============== 16163.6 LDB: ============== END OF LOAD BALANCING =============== 16163.6 LDB: =============== DONE WITH MIGRATION ================ 16163.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16164 LDB: Largest compute 2970 load 0.046736 is 15.6% of average load 0.300126 LDB: Average compute 0.010248 is 3.4% of average load 0.300126 LDB: TIME 16164 LOAD: AVG 0.300126 MAX 0.322738 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16164 LOAD: AVG 0.300126 MAX 0.322738 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16164 LOAD: AVG 0.300126 MAX 0.316527 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16164 LDB: =============== DONE WITH MIGRATION ================ 16164 Info: useSync: 1 useProxySync: 0 PRESSURE: 44371500 142.214 -138.934 130.284 -138.934 211.739 333.269 130.284 333.269 623.179 GPRESSURE: 44371500 90.3483 -61.1293 45.0112 -28.4066 367.647 357.375 219.84 246.946 612.183 PRESSAVG: 44371500 -0.776666 -69.2991 -32.3961 -69.2991 8.58367 21.9792 -32.3961 21.9792 -27.0531 GPRESSAVG: 44371500 -1.70157 -68.22 -30.2215 -68.1192 10.1686 21.3135 -32.4001 20.9234 -25.3464 TIMING: 44371500 CPU: 16165, 0.0084696/step Wall: 16165, 0.0084696/step, 13.242 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44371500 1912.5128 10412.6623 6873.1241 87.7585 -67831.6750 -653.4792 0.0000 0.0000 22003.1425 -27195.9540 310.9855 -49199.0965 -27019.3169 311.7121 325.7109 356.7261 310903.9067 -6.4154 -5.6265 PRESSURE: 44372000 179.062 -127.237 119.628 -127.237 -112.855 132.407 119.628 132.407 -79.8053 GPRESSURE: 44372000 223.79 -217.157 125.613 -36.5437 -17.5586 104.078 40.6623 330.727 -208.363 PRESSAVG: 44372000 20.3435 5.35247 -22.1955 5.35247 -36.5157 48.0121 -22.1955 48.0121 21.9206 GPRESSAVG: 44372000 20.4091 3.6185 -24.9795 5.52879 -36.147 47.2756 -23.918 50.0774 22.0889 TIMING: 44372000 CPU: 16169.3, 0.00843384/step Wall: 16169.3, 0.00843384/step, 13.1849 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44372000 1920.9985 10373.3690 6889.5609 84.1868 -68027.4994 -616.1789 0.0000 0.0000 22028.5084 -27347.0546 311.3441 -49375.5630 -27172.9309 311.0194 -4.5329 -0.7106 310534.0215 1.9161 2.1170 PRESSURE: 44372500 230.389 -63.6694 153.871 -63.6694 -170.227 116.172 153.871 116.172 127.528 GPRESSURE: 44372500 343.924 -67.059 246.133 -156.312 -257.288 87.4191 -56.7595 167.868 157.298 PRESSAVG: 44372500 57.4946 -82.3054 -8.59727 -82.3054 41.5161 66.0703 -8.59727 66.0703 -36.853 GPRESSAVG: 44372500 59.9798 -82.1146 -6.71415 -79.3631 40.6499 65.53 -7.94857 66.7113 -35.3309 TIMING: 44372500 CPU: 16173.5, 0.00850239/step Wall: 16173.5, 0.00850239/step, 13.2909 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44372500 1856.0789 10387.8886 6868.0829 95.3963 -67669.6922 -841.0619 0.0000 0.0000 21748.5970 -27554.7104 307.3879 -49303.3074 -27388.3078 310.7652 62.5635 81.3112 310450.4061 20.7192 21.7663 LDB: ============= START OF LOAD BALANCING ============== 16177.2 LDB: ============== END OF LOAD BALANCING =============== 16177.2 LDB: =============== DONE WITH MIGRATION ================ 16177.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16177.5 LDB: Largest compute 130 load 0.047345 is 15.8% of average load 0.300536 LDB: Average compute 0.010246 is 3.4% of average load 0.300536 LDB: TIME 16177.5 LOAD: AVG 0.300536 MAX 0.323786 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16177.5 LOAD: AVG 0.300536 MAX 0.323786 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16177.5 LOAD: AVG 0.300536 MAX 0.316745 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16177.5 LDB: =============== DONE WITH MIGRATION ================ 16177.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44373000 107.44 90.6947 128.362 90.6947 56.2932 -224.049 128.362 -224.049 300.661 GPRESSURE: 44373000 127.152 110.1 -5.24118 161.299 127.969 -112.799 49.8773 -148.558 229.142 PRESSAVG: 44373000 41.7261 -80.5981 21.0643 -80.5981 7.44544 7.93863 21.0643 7.93863 -7.55122 GPRESSAVG: 44373000 43.6325 -79.1603 19.112 -79.7969 8.85573 8.43322 18.6922 8.54607 -8.35074 TIMING: 44373000 CPU: 16177.8, 0.00848749/step Wall: 16177.8, 0.00848749/step, 13.2664 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44373000 1875.3628 10272.3056 6820.7357 79.2853 -67939.7356 -521.8952 0.0000 0.0000 21766.2750 -27647.6663 307.6377 -49413.9414 -27475.6111 308.8354 154.7982 161.4210 310230.4947 13.8734 14.7125 PRESSURE: 44373500 566.321 131.034 -161.64 131.034 349.758 59.8263 -161.64 59.8263 431.081 GPRESSURE: 44373500 533.588 15.4218 -247.684 136.951 389.77 82.097 -372.398 114.127 503.839 PRESSAVG: 44373500 -65.4247 -6.02862 5.99198 -6.02862 9.85111 59.3392 5.99198 59.3392 6.36891 GPRESSAVG: 44373500 -66.243 -5.13276 7.82984 -6.77399 11.6219 58.3894 3.37387 59.4764 6.50025 TIMING: 44373500 CPU: 16182, 0.00847307/step Wall: 16182, 0.00847307/step, 13.2427 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44373500 1827.7916 10225.8900 6851.9331 80.1934 -68039.7061 -678.4564 0.0000 0.0000 22052.0856 -27680.2688 311.6773 -49732.3544 -27501.0668 308.3614 449.0532 475.7325 309444.1099 -16.4016 -16.0403 PRESSURE: 44374000 82.9837 90.0451 142.799 90.0451 -13.2471 -230.059 142.799 -230.059 -628.173 GPRESSURE: 44374000 69.2104 -56.183 90.3678 3.50969 -92.1291 -204.058 85.1412 -302.958 -478.523 PRESSAVG: 44374000 36.7337 -5.74281 12.0878 -5.74281 -34.4466 -56.1443 12.0878 -56.1443 -3.17026 GPRESSAVG: 44374000 36.2446 -5.33224 12.072 -4.68731 -35.0501 -56.7737 12.2457 -56.4738 -3.4607 TIMING: 44374000 CPU: 16186.2, 0.0085133/step Wall: 16186.2, 0.0085133/step, 13.3044 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44374000 1842.6813 10255.7344 6844.8863 81.9466 -68018.7248 -626.6862 0.0000 0.0000 21861.3557 -27758.8066 308.9816 -49620.1623 -27580.9526 308.2460 -186.1453 -167.1474 310762.6479 -0.2944 -0.7554 LDB: ============= START OF LOAD BALANCING ============== 16190.8 LDB: ============== END OF LOAD BALANCING =============== 16190.8 LDB: =============== DONE WITH MIGRATION ================ 16190.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16191.1 LDB: Largest compute 130 load 0.045070 is 15.0% of average load 0.300469 LDB: Average compute 0.010274 is 3.4% of average load 0.300469 LDB: TIME 16191.1 LOAD: AVG 0.300469 MAX 0.322176 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16191.1 LOAD: AVG 0.300469 MAX 0.322176 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16191.1 LOAD: AVG 0.300469 MAX 0.316921 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16191.1 LDB: =============== DONE WITH MIGRATION ================ 16191.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44374500 -8.78483 -202.129 -163.34 -202.129 -631.829 5.56029 -163.34 5.56029 -39.2085 GPRESSURE: 44374500 36.9412 -242.174 -269.107 -169.491 -614.432 58.9632 -158.32 151.873 37.8631 PRESSAVG: 44374500 -33.1508 1.86472 -44.032 1.86472 24.2142 -50.2763 -44.032 -50.2763 3.54359 GPRESSAVG: 44374500 -30.2309 0.0570325 -42.9921 5.73767 24.3046 -50.883 -45.0186 -48.8918 1.399 TIMING: 44374500 CPU: 16190.5, 0.00853278/step Wall: 16190.5, 0.00853278/step, 13.3337 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44374500 1913.6616 10230.3232 6885.0063 82.3651 -67821.2719 -812.7564 0.0000 0.0000 21932.6168 -27590.0553 309.9888 -49522.6721 -27415.8054 308.0757 -226.6074 -179.8761 310004.3967 -1.7977 -1.5091 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 -200.839 -12.9065 97.5562 -12.9065 -461.49 66.7094 97.5562 66.7094 -193.173 GPRESSURE: 44375000 -134.767 -32.3986 193.309 84.8755 -312.185 218.762 143.077 82.8113 -313.647 PRESSAVG: 44375000 56.8377 65.7501 19.3222 65.7501 -52.1114 -41.0326 19.3222 -41.0326 25.8677 GPRESSAVG: 44375000 55.008 67.286 18.2278 64.5654 -49.139 -40.742 19.0468 -39.9616 25.2397 TIMING: 44375000 CPU: 16194.8, 0.00850215/step Wall: 16194.8, 0.00850215/step, 13.2846 hours remaining, 3856.847656 MB of memory 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 1883.8016 10281.8527 6889.4183 91.1039 -67799.2335 -693.0121 0.0000 0.0000 21904.8174 -27441.2518 309.5959 -49346.0691 -27270.0058 309.8179 -285.1670 -253.5330 310802.5737 10.1980 10.3696 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44375000 PRESSURE: 44375500 -142.913 -107.744 161.795 -107.744 -87.4937 349.709 161.795 349.709 560.735 GPRESSURE: 44375500 -204.42 -112.516 313.86 63.9109 54.4822 288.668 337.59 228.453 544.868 PRESSAVG: 44375500 -23.8952 12.2175 32.4077 12.2175 19.369 19.106 32.4077 19.106 14.6424 GPRESSAVG: 44375500 -23.215 10.4332 33.0173 13.2494 19.1998 20.4134 31.2649 16.0665 14.2655 TIMING: 44375500 CPU: 16199, 0.00850913/step Wall: 16199, 0.00850913/step, 13.2943 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44375500 1871.0551 10313.1650 6804.1152 80.0480 -67902.1512 -649.6709 0.0000 0.0000 22041.0361 -27442.4026 311.5211 -49483.4387 -27270.2268 309.5280 110.1095 131.6434 310797.2456 3.3721 3.4168 LDB: ============= START OF LOAD BALANCING ============== 16204.4 LDB: ============== END OF LOAD BALANCING =============== 16204.4 LDB: =============== DONE WITH MIGRATION ================ 16204.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16204.7 LDB: Largest compute 140 load 0.046813 is 15.6% of average load 0.300877 LDB: Average compute 0.010234 is 3.4% of average load 0.300877 LDB: TIME 16204.7 LOAD: AVG 0.300877 MAX 0.328236 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16204.8 LOAD: AVG 0.300877 MAX 0.328236 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16204.8 LOAD: AVG 0.300877 MAX 0.317155 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16204.8 LDB: =============== DONE WITH MIGRATION ================ 16204.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44376000 228.082 -182.596 73.6206 -182.596 -341.106 -190.746 73.6206 -190.746 22.0172 GPRESSURE: 44376000 370.139 -157.062 46.191 -205.486 -313.566 -96.5207 129.226 -120.494 -7.83201 PRESSAVG: 44376000 25.418 4.19111 0.401944 4.19111 -13.5408 -60.9939 0.401944 -60.9939 -16.2607 GPRESSAVG: 44376000 26.7187 5.28003 0.299849 3.3059 -13.4837 -60.7123 -2.57916 -60.6196 -17.5248 TIMING: 44376000 CPU: 16203.3, 0.00856579/step Wall: 16203.3, 0.00856579/step, 13.3817 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44376000 1914.6541 10232.1167 6829.5602 93.1571 -67710.4282 -822.3509 0.0000 0.0000 22025.3238 -27437.9671 311.2991 -49463.2909 -27260.5154 310.0761 -30.3353 16.2472 311253.0295 -1.4612 -1.4299 PRESSURE: 44376500 129.103 229.049 -202.398 229.049 640.834 -446.119 -202.398 -446.119 425.78 GPRESSURE: 44376500 115.618 343.187 -300.635 121.636 728.117 -425.067 -203.957 -243.62 427.995 PRESSAVG: 44376500 -22.3346 5.41948 -3.72496 5.41948 26.5643 -34.1977 -3.72496 -34.1977 2.04288 GPRESSAVG: 44376500 -22.4307 5.03841 -3.81988 6.59443 28.3913 -36.5404 -3.07996 -33.5052 3.84771 TIMING: 44376500 CPU: 16207.5, 0.00846452/step Wall: 16207.5, 0.00846452/step, 13.2223 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44376500 1895.7814 10372.0276 6849.2218 75.9987 -67949.6440 -534.8305 0.0000 0.0000 21802.4752 -27488.9698 308.1494 -49291.4450 -27324.7857 309.4144 398.5724 423.9100 310055.3397 2.0909 3.2694 PRESSURE: 44377000 -12.4529 -183.693 -147.561 -183.693 -309.277 -506.783 -147.561 -506.783 -322.819 GPRESSURE: 44377000 -60.4781 -98.3625 -118.058 -161.279 -189.221 -761.182 -47.1233 -174.594 -311.417 PRESSAVG: 44377000 -59.0322 29.2191 -4.0443 29.2191 36.9623 -11.1228 -4.0443 -11.1228 23.8823 GPRESSAVG: 44377000 -58.5238 28.762 -4.04685 28.2131 36.7262 -10.7937 -2.96415 -11.9921 24.1405 TIMING: 44377000 CPU: 16211.7, 0.00842668/step Wall: 16211.7, 0.00842668/step, 13.162 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44377000 1902.5036 10298.4658 6829.2743 79.5213 -67807.6834 -595.2843 0.0000 0.0000 21974.6989 -27318.5037 310.5835 -49293.2026 -27138.0586 310.2844 -214.8496 -187.0386 310612.5225 0.6041 0.7810 PRESSURE: 44377500 -50.3497 -252.75 175.01 -252.75 -190.702 -223.951 175.01 -223.951 -410.784 GPRESSURE: 44377500 13.3923 -381.636 222.53 -189.243 -231.222 -203.563 -54.9174 -194.035 -386.636 PRESSAVG: 44377500 -29.2525 51.0326 -23.8465 51.0326 56.8299 -25.4898 -23.8465 -25.4898 -28.6364 GPRESSAVG: 44377500 -29.6363 50.7323 -24.7146 52.0792 57.6778 -24.3613 -24.7511 -24.2415 -29.2022 TIMING: 44377500 CPU: 16215.9, 0.00840362/step Wall: 16215.9, 0.00840362/step, 13.1248 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44377500 1884.6556 10382.7340 6880.4691 81.9239 -67791.0504 -583.5455 0.0000 0.0000 22080.7602 -27064.0532 312.0826 -49144.8133 -26892.9358 311.3858 -217.2785 -201.4886 310018.7452 -0.3530 -0.3869 LDB: ============= START OF LOAD BALANCING ============== 16217.9 LDB: ============== END OF LOAD BALANCING =============== 16217.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16217.9 LDB: ============= START OF LOAD BALANCING ============== 16218.3 LDB: Largest compute 145 load 0.044487 is 14.8% of average load 0.300158 LDB: Average compute 0.010259 is 3.4% of average load 0.300158 LDB: TIME 16218.3 LOAD: AVG 0.300158 MAX 0.327958 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16218.3 LOAD: AVG 0.300158 MAX 0.327958 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16218.3 LOAD: AVG 0.300158 MAX 0.316656 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16218.3 LDB: =============== DONE WITH MIGRATION ================ 16218.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44378000 18.3322 -225.048 -435.409 -225.048 -285.323 78.7903 -435.409 78.7903 -3.66407 GPRESSURE: 44378000 -32.1035 -187.807 -437.452 -223.569 -227.953 -82.0171 -425.914 266.772 69.1737 PRESSAVG: 44378000 13.9477 -69.0501 -6.5479 -69.0501 -27.7272 24.3953 -6.5479 24.3953 -25.7811 GPRESSAVG: 44378000 13.3659 -69.9938 -7.26397 -69.4537 -28.5056 25.721 -6.53092 22.904 -26.5364 TIMING: 44378000 CPU: 16220.2, 0.00850589/step Wall: 16220.2, 0.00850589/step, 13.2834 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44378000 1867.8935 10502.7316 6894.7157 82.7506 -67744.0717 -595.0112 0.0000 0.0000 21969.7357 -27021.2558 310.5134 -48990.9915 -26860.9856 311.7205 -90.2183 -63.6277 310940.7204 -13.1869 -13.8920 PRESSURE: 44378500 121.807 -17.7223 -18.956 -17.7223 13.6015 -111.971 -18.956 -111.971 -20.1101 GPRESSURE: 44378500 195.589 -114.989 -18.9621 -35.6592 -32.5367 -35.8699 -7.46311 -162.471 -65.7932 PRESSAVG: 44378500 -35.0946 -18.7669 -33.0402 -18.7669 8.78894 2.0205 -33.0402 2.0205 6.6728 GPRESSAVG: 44378500 -35.1984 -18.506 -33.7622 -20.6698 8.275 1.64496 -34.0549 2.24215 8.65841 TIMING: 44378500 CPU: 16224.4, 0.00843529/step Wall: 16224.4, 0.00843529/step, 13.1719 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44378500 1881.6512 10476.1045 6898.2536 87.2901 -67658.1605 -662.6853 0.0000 0.0000 21881.0622 -27096.4842 309.2601 -48977.5464 -26931.4464 312.3120 38.4327 32.4198 311106.8069 -6.5443 -6.0883 PRESSURE: 44379000 179.618 31.238 45.2802 31.238 -183.002 275.377 45.2802 275.377 804.499 GPRESSURE: 44379000 113.103 120.568 -168.955 57.1089 -6.12219 276.218 -29.7528 128.836 795.899 PRESSAVG: 44379000 -27.7202 4.41405 -30.3188 4.41405 1.41707 -40.3285 -30.3188 -40.3285 -1.05066 GPRESSAVG: 44379000 -25.9439 4.06265 -32.8256 4.03326 -0.0449339 -39.748 -29.4307 -41.9053 -0.348259 TIMING: 44379000 CPU: 16228.7, 0.00847423/step Wall: 16228.7, 0.00847423/step, 13.2316 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44379000 1845.8479 10433.4321 6843.3595 80.9866 -67873.3064 -552.0192 0.0000 0.0000 22092.2524 -27129.4472 312.2450 -49221.6996 -26959.4709 312.3409 267.0382 300.9601 311483.4065 -9.1179 -8.7790 LDB: ============= START OF LOAD BALANCING ============== 16231.5 LDB: ============== END OF LOAD BALANCING =============== 16231.5 LDB: =============== DONE WITH MIGRATION ================ 16231.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16231.8 LDB: Largest compute 145 load 0.044327 is 14.8% of average load 0.298908 LDB: Average compute 0.010220 is 3.4% of average load 0.298908 LDB: TIME 16231.8 LOAD: AVG 0.298908 MAX 0.321952 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16231.8 LOAD: AVG 0.298908 MAX 0.321952 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16231.8 LOAD: AVG 0.298908 MAX 0.315215 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16231.8 LDB: =============== DONE WITH MIGRATION ================ 16231.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44379500 -112.946 -198.449 152.588 -198.449 600.63 326.484 152.588 326.484 -651.331 GPRESSURE: 44379500 -209.588 -285.546 194.274 -119.983 551.035 247.027 140.155 186.742 -546.991 PRESSAVG: 44379500 -9.91706 -10.1609 -46.2015 -10.1609 25.5436 14.6204 -46.2015 14.6204 51.7403 GPRESSAVG: 44379500 -10.9143 -10.8419 -47.7389 -8.48805 26.9503 14.353 -47.1084 14.4214 51.334 TIMING: 44379500 CPU: 16232.9, 0.0084517/step Wall: 16232.9, 0.0084517/step, 13.1952 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44379500 1850.8113 10378.8619 6860.3398 91.9242 -67806.9861 -528.0119 0.0000 0.0000 21984.8043 -27168.2565 310.7264 -49153.0607 -26993.9661 311.0781 -54.5490 -68.5146 310795.0715 22.4556 22.4567 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 -410.516 -131.48 -99.3653 -131.48 -385.999 146.005 -99.3653 146.005 -319.888 GPRESSURE: 44380000 -387.945 -158.344 -87.022 -32.0368 -279.243 75.9809 -126.715 236.456 -330.441 PRESSAVG: 44380000 -3.56422 -57.0845 -47.2429 -57.0845 -0.0468004 -60.5525 -47.2429 -60.5525 14.0632 GPRESSAVG: 44380000 -5.82328 -54.9192 -45.055 -55.7799 -0.489135 -61.4257 -48.0143 -61.479 12.9868 TIMING: 44380000 CPU: 16237.1, 0.00846362/step Wall: 16237.1, 0.00846362/step, 13.2127 hours remaining, 3856.847656 MB of memory 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 1897.6289 10371.2310 6891.0865 82.7425 -67882.8918 -529.0560 0.0000 0.0000 22042.8740 -27126.3849 311.5471 -49169.2589 -26961.0198 312.0146 -372.1343 -332.5430 311294.5727 3.4841 2.2248 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44380000 PRESSURE: 44380500 -123.62 -192.881 197.446 -192.881 -85.7953 -100.845 197.446 -100.845 24.526 GPRESSURE: 44380500 67.6607 -130.531 58.4206 -143.775 -74.2778 -160.263 224.543 -271.205 -80.2575 PRESSAVG: 44380500 23.0311 -16.9137 -58.3733 -16.9137 -58.1337 -54.9999 -58.3733 -54.9999 2.37106 GPRESSAVG: 44380500 23.2808 -16.9375 -59.3364 -17.3133 -58.9263 -53.0352 -54.6016 -53.8244 2.48409 TIMING: 44380500 CPU: 16241.3, 0.00844897/step Wall: 16241.3, 0.00844897/step, 13.1886 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44380500 1894.0185 10416.0508 6832.9407 82.0913 -67799.9323 -670.4671 0.0000 0.0000 21953.1384 -27292.1596 310.2788 -49245.2980 -27116.9095 311.0831 -61.6296 -28.9582 310503.2475 -10.9105 -11.0538 LDB: ============= START OF LOAD BALANCING ============== 16245 LDB: ============== END OF LOAD BALANCING =============== 16245 LDB: =============== DONE WITH MIGRATION ================ 16245 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16245.3 LDB: Largest compute 98 load 0.048246 is 16.0% of average load 0.301072 LDB: Average compute 0.010242 is 3.4% of average load 0.301072 LDB: TIME 16245.3 LOAD: AVG 0.301072 MAX 0.326584 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16245.3 LOAD: AVG 0.301072 MAX 0.326584 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16245.3 LOAD: AVG 0.301072 MAX 0.317316 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16245.3 LDB: =============== DONE WITH MIGRATION ================ 16245.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44381000 76.1656 281.902 -507.524 281.902 -156.363 271.73 -507.524 271.73 169.426 GPRESSURE: 44381000 93.6175 354.613 -542.851 150.465 -230.381 259.367 -381.723 207.937 263.16 PRESSAVG: 44381000 40.2187 57.8535 24.1362 57.8535 -68.9146 4.30297 24.1362 4.30297 8.1666 GPRESSAVG: 44381000 41.0184 58.2576 25.4331 58.0049 -69.9722 4.21454 23.9506 4.21613 8.28624 TIMING: 44381000 CPU: 16245.6, 0.00847912/step Wall: 16245.6, 0.00847912/step, 13.2345 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44381000 1848.0889 10340.7554 6908.8463 70.0135 -67917.5581 -607.7244 0.0000 0.0000 21648.3667 -27709.2117 305.9713 -49357.5784 -27532.3971 308.7077 29.7428 42.1323 310874.8116 -6.8431 -6.8892 PRESSURE: 44381500 1015.42 -318.421 -121.886 -318.421 -311.755 -186.776 -121.886 -186.776 104.232 GPRESSURE: 44381500 832.197 -192.045 53.9973 -224.057 -134.509 -38.794 -93.9556 -21.5001 155.48 PRESSAVG: 44381500 78.0336 77.1605 25.9239 77.1605 -118.068 -71.9203 25.9239 -71.9203 -26.1033 GPRESSAVG: 44381500 79.1722 76.5588 26.0128 79.3271 -118.138 -72.1396 25.0245 -70.3146 -26.962 TIMING: 44381500 CPU: 16249.8, 0.00842563/step Wall: 16249.8, 0.00842563/step, 13.1498 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44381500 1841.3910 10304.5638 6911.7044 83.4549 -68129.5361 -587.7333 0.0000 0.0000 22048.9155 -27527.2399 311.6325 -49576.1554 -27361.1053 308.9889 269.2990 284.3893 308964.6525 -22.0459 -21.9761 PRESSURE: 44382000 -68.858 497.933 0.555945 497.933 -334.261 84.7194 0.555945 84.7194 59.0303 GPRESSURE: 44382000 29.5342 627.788 -50.4497 336.761 -276.278 237.055 79.1181 152.521 4.96193 PRESSAVG: 44382000 46.532 31.272 33.1926 31.272 -39.526 36.2774 33.1926 36.2774 40.4494 GPRESSAVG: 44382000 46.8988 30.729 31.4209 31.9199 -39.9853 33.2861 35.1604 36.9187 40.1873 TIMING: 44382000 CPU: 16254, 0.00846789/step Wall: 16254, 0.00846789/step, 13.2146 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44382000 1889.2590 10397.4370 6842.1349 75.7766 -68021.2083 -548.1680 0.0000 0.0000 21998.4505 -27366.3183 310.9192 -49364.7688 -27191.3782 309.8239 -114.6961 -80.5939 308986.3550 15.8184 15.7003 LDB: ============= START OF LOAD BALANCING ============== 16258.5 LDB: ============== END OF LOAD BALANCING =============== 16258.5 LDB: =============== DONE WITH MIGRATION ================ 16258.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16258.9 LDB: Largest compute 2942 load 0.042838 is 14.2% of average load 0.300856 LDB: Average compute 0.010268 is 3.4% of average load 0.300856 LDB: TIME 16258.9 LOAD: AVG 0.300856 MAX 0.325824 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16258.9 LOAD: AVG 0.300856 MAX 0.325824 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16258.9 LOAD: AVG 0.300856 MAX 0.317404 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16258.9 LDB: =============== DONE WITH MIGRATION ================ 16258.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44382500 305.623 47.0909 319.312 47.0909 460.113 612.208 319.312 612.208 -944.905 GPRESSURE: 44382500 264.451 166.028 276.161 31.4298 494.758 425.684 292.46 694.846 -835.061 PRESSAVG: 44382500 45.0203 50.527 -1.47827 50.527 -20.9958 -37.843 -1.47827 -37.843 13.9503 GPRESSAVG: 44382500 44.9665 49.6227 -1.53613 50.2351 -21.2951 -36.9059 -3.122 -37.3349 14.6856 TIMING: 44382500 CPU: 16258.3, 0.00850134/step Wall: 16258.3, 0.00850134/step, 13.2656 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44382500 1875.0238 10382.6371 6865.3292 80.0756 -68080.4619 -464.7739 0.0000 0.0000 22102.0200 -27240.1500 312.3831 -49342.1700 -27065.2304 310.7001 -59.7230 -25.2839 309754.3396 12.6583 12.7856 PRESSURE: 44383000 -856.346 -353.974 171.437 -353.974 -209.486 200.528 171.437 200.528 425.172 GPRESSURE: 44383000 -770.705 -295.81 172.547 -205.751 -253.629 217.179 102.916 219.1 441.515 PRESSAVG: 44383000 0.296304 -64.5573 -26.6444 -64.5573 -89.4652 8.84909 -26.6444 8.84909 11.8126 GPRESSAVG: 44383000 0.30762 -64.1975 -26.2057 -66.4663 -89.4942 6.7613 -28.1617 9.42072 11.3175 TIMING: 44383000 CPU: 16262.5, 0.00847714/step Wall: 16262.5, 0.00847714/step, 13.2267 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44383000 1836.4678 10349.4943 6901.4625 93.8351 -67863.1028 -591.8551 0.0000 0.0000 21733.4695 -27540.2287 307.1741 -49273.6982 -27377.9293 310.0567 -213.5533 -194.2729 311548.4356 -25.7854 -25.9564 PRESSURE: 44383500 -46.9237 101.015 -98.1256 101.015 473.32 114.651 -98.1256 114.651 762.839 GPRESSURE: 44383500 -5.03174 83.6314 -151.804 79.6421 539.095 229.401 -130.587 34.7918 699.362 PRESSAVG: 44383500 -58.8074 -9.72693 -19.5732 -9.72693 26.258 53.5849 -19.5732 53.5849 -50.4487 GPRESSAVG: 44383500 -59.8924 -11.5812 -17.9613 -7.96504 24.8732 55.344 -20.5739 50.8775 -51.4966 TIMING: 44383500 CPU: 16266.7, 0.0084162/step Wall: 16266.7, 0.0084162/step, 13.1304 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44383500 1828.1164 10192.2962 6825.2030 82.2775 -67645.2932 -734.8724 0.0000 0.0000 21937.3168 -27514.9557 310.0552 -49452.2725 -27344.0522 308.7260 396.4118 411.1418 310516.3090 -27.6660 -28.8386 LDB: ============= START OF LOAD BALANCING ============== 16272.1 LDB: ============== END OF LOAD BALANCING =============== 16272.1 LDB: =============== DONE WITH MIGRATION ================ 16272.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16272.4 LDB: Largest compute 2970 load 0.046016 is 15.4% of average load 0.299472 LDB: Average compute 0.010230 is 3.4% of average load 0.299472 LDB: TIME 16272.4 LOAD: AVG 0.299472 MAX 0.323274 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16272.4 LOAD: AVG 0.299472 MAX 0.323274 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16272.4 LOAD: AVG 0.299472 MAX 0.315823 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16272.4 LDB: =============== DONE WITH MIGRATION ================ 16272.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44384000 65.604 69.6223 186.522 69.6223 29.305 204.025 186.522 204.025 440.462 GPRESSURE: 44384000 113.368 -93.3488 103.544 166.142 61.2113 190.949 170.382 252.452 424.092 PRESSAVG: 44384000 -24.1783 -5.67016 19.6836 -5.67016 56.6937 -59.3185 19.6836 -59.3185 -20.4433 GPRESSAVG: 44384000 -24.1319 -6.28302 20.2537 -6.28123 56.8437 -60.4253 19.973 -58.5752 -21.1989 TIMING: 44384000 CPU: 16271, 0.00846722/step Wall: 16271, 0.00846722/step, 13.2089 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44384000 1836.3686 10218.3729 6952.3423 87.8990 -68050.5959 -441.8511 0.0000 0.0000 21669.9729 -27727.4913 306.2766 -49397.4642 -27556.3994 307.9717 178.4568 199.5574 310489.4389 4.0240 3.8377 PRESSURE: 44384500 723.757 -83.385 43.0167 -83.385 -78.3797 417.85 43.0167 417.85 -685.654 GPRESSURE: 44384500 735.937 -89.5609 -239.078 -94.5528 -38.4137 334.316 43.415 247.024 -683.003 PRESSAVG: 44384500 -24.5729 5.16483 -65.0405 5.16483 -22.2579 -74.6161 -65.0405 -74.6161 18.0434 GPRESSAVG: 44384500 -25.9634 4.52942 -63.0991 6.20948 -21.2047 -73.9431 -64.8321 -73.9109 17.9157 TIMING: 44384500 CPU: 16275.2, 0.00846752/step Wall: 16275.2, 0.00846752/step, 13.2082 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44384500 1802.3225 10225.9345 6886.7092 72.9617 -68036.0776 -445.6814 0.0000 0.0000 22068.4046 -27425.4265 311.9079 -49493.8311 -27251.9666 308.4659 -13.4255 4.8400 310950.3675 -9.5958 -9.7508 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 -95.4181 -67.2513 115.579 -67.2513 503.325 473.699 115.579 473.699 475.176 GPRESSURE: 44385000 -81.0723 -7.61426 32.7192 -239.257 586.268 315.024 -220.411 588.059 443.581 PRESSAVG: 44385000 -44.7524 0.722941 42.3168 0.722941 85.0834 7.25498 42.3168 7.25498 29.0862 GPRESSAVG: 44385000 -43.3614 1.39241 41.1718 -1.76331 85.5103 6.13103 42.9201 7.6493 29.0798 TIMING: 44385000 CPU: 16279.4, 0.00848381/step Wall: 16279.4, 0.00848381/step, 13.2324 hours remaining, 3856.847656 MB of memory 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 1820.8365 10364.1619 6892.7144 91.0562 -67629.1359 -718.7970 0.0000 0.0000 22093.5985 -27085.5653 312.2640 -49179.1639 -26913.3641 309.7213 294.3609 316.2588 311599.7530 23.1391 23.7429 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44385000 PRESSURE: 44385500 -43.0587 -657.898 48.2067 -657.898 143.183 -276.814 48.2067 -276.814 -500.951 GPRESSURE: 44385500 -43.9242 -642.363 49.4747 -700.973 300.73 -173.943 128.135 -27.8212 -535.626 PRESSAVG: 44385500 0.345869 -23.8622 38.0142 -23.8622 -28.5831 16.6559 38.0142 16.6559 15.5447 GPRESSAVG: 44385500 0.516861 -24.7674 39.3403 -23.2271 -29.2774 18.1899 35.4915 15.4381 17.0653 TIMING: 44385500 CPU: 16283.7, 0.00847631/step Wall: 16283.7, 0.00847631/step, 13.2195 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44385500 1839.5132 10269.3069 6869.2733 82.9593 -67562.1237 -643.6021 0.0000 0.0000 21878.7972 -27265.8759 309.2281 -49144.6731 -27096.6990 310.7781 -133.6089 -92.9400 312326.9648 -4.2308 -3.8984 LDB: ============= START OF LOAD BALANCING ============== 16285.6 LDB: ============== END OF LOAD BALANCING =============== 16285.6 LDB: =============== DONE WITH MIGRATION ================ 16285.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16286 LDB: Largest compute 2970 load 0.045324 is 15.2% of average load 0.298584 LDB: Average compute 0.010208 is 3.4% of average load 0.298584 LDB: TIME 16286 LOAD: AVG 0.298584 MAX 0.329934 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16286 LOAD: AVG 0.298584 MAX 0.329934 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16286 LOAD: AVG 0.298584 MAX 0.31467 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16286 LDB: =============== DONE WITH MIGRATION ================ 16286 Info: useSync: 1 useProxySync: 0 PRESSURE: 44386000 25.8193 -210.27 163.411 -210.27 -424.494 -155.086 163.411 -155.086 88.2532 GPRESSURE: 44386000 69.0815 -167.522 285.392 -7.25105 -244.78 -157.221 -135.802 -47.877 -84.5869 PRESSAVG: 44386000 -109.339 -28.9534 -46.6099 -28.9534 78.6033 -60.0284 -46.6099 -60.0284 12.909 GPRESSAVG: 44386000 -110.16 -28.7208 -46.7217 -28.6549 78.4716 -60.626 -44.8116 -60.1385 13.0465 TIMING: 44386000 CPU: 16287.9, 0.00854612/step Wall: 16287.9, 0.00854612/step, 13.3272 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44386000 1880.8069 10336.1035 6890.3199 99.6504 -67713.4542 -704.2225 0.0000 0.0000 21985.9232 -27224.8729 310.7422 -49210.7961 -27050.2786 309.9238 -103.4737 -86.7618 310536.5295 -5.9424 -6.2139 PRESSURE: 44386500 -192.653 -102.461 110.193 -102.461 323.144 102.891 110.193 102.891 -25.5131 GPRESSURE: 44386500 -166.676 -158.502 98.7568 -108.758 299.232 -19.618 -33.5651 39.1639 78.8614 PRESSAVG: 44386500 -21.9444 -5.16881 -43.8399 -5.16881 -13.6786 21.4245 -43.8399 21.4245 -0.215174 GPRESSAVG: 44386500 -22.1945 -4.46024 -43.4928 -4.15993 -11.3871 20.4674 -43.8397 19.6086 0.628697 TIMING: 44386500 CPU: 16292.2, 0.00845413/step Wall: 16292.2, 0.00845413/step, 13.1826 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44386500 1811.4925 10307.3537 6809.8539 81.4427 -67884.0022 -546.1110 0.0000 0.0000 21957.0753 -27462.8951 310.3344 -49419.9704 -27292.9059 310.6624 34.9926 70.4725 310574.9150 -11.9460 -10.9843 PRESSURE: 44387000 1.72725 136.548 -435.328 136.548 -348.692 170.755 -435.328 170.755 -320.185 GPRESSURE: 44387000 24.1236 134.722 -498.718 239.963 -134.715 129.99 -183.191 295.826 -476.459 PRESSAVG: 44387000 -6.3873 -29.1443 27.6322 -29.1443 18.3674 -64.6328 27.6322 -64.6328 32.608 GPRESSAVG: 44387000 -4.3273 -31.3252 28.2323 -31.1877 18.9092 -64.9996 26.9578 -65.8815 30.7646 TIMING: 44387000 CPU: 16296.4, 0.0085206/step Wall: 16296.4, 0.0085206/step, 13.285 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44387000 1854.6272 10380.5941 6870.4871 83.8274 -68064.5611 -577.2256 0.0000 0.0000 21977.1482 -27475.1027 310.6182 -49452.2509 -27304.0680 309.7855 -222.3833 -195.6835 309666.6242 14.8627 15.1155 LDB: ============= START OF LOAD BALANCING ============== 16299.2 LDB: ============== END OF LOAD BALANCING =============== 16299.2 LDB: =============== DONE WITH MIGRATION ================ 16299.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16299.6 LDB: Largest compute 2970 load 0.045560 is 15.2% of average load 0.299452 LDB: Average compute 0.010256 is 3.4% of average load 0.299452 LDB: TIME 16299.6 LOAD: AVG 0.299452 MAX 0.327983 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16299.6 LOAD: AVG 0.299452 MAX 0.327983 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16299.6 LOAD: AVG 0.299452 MAX 0.315349 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16299.6 LDB: =============== DONE WITH MIGRATION ================ 16299.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44387500 -347.147 219.33 -263.103 219.33 -416.889 -50.4167 -263.103 -50.4167 -246.278 GPRESSURE: 44387500 -260.784 144.755 -173.866 81.3955 -430.791 -284.298 -188.115 -210.447 -226.401 PRESSAVG: 44387500 -23.3363 43.7229 -58.7215 43.7229 36.4326 34.2797 -58.7215 34.2797 25.2116 GPRESSAVG: 44387500 -23.5681 46.1632 -57.9289 44.6579 35.9818 33.7486 -59.3496 34.108 24.4525 TIMING: 44387500 CPU: 16300.7, 0.00848912/step Wall: 16300.7, 0.00848912/step, 13.2348 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44387500 1866.5718 10301.9854 6914.7360 84.7569 -67569.9361 -776.3784 0.0000 0.0000 21909.6815 -27268.5830 309.6646 -49178.2645 -27093.4499 310.0840 -336.7716 -305.9922 310327.4010 12.7693 12.2887 PRESSURE: 44388000 -401.49 -333.023 -16.4414 -333.023 -288.473 229.53 -16.4414 229.53 235.894 GPRESSURE: 44388000 -264.568 -143.395 164.381 -89.138 -354.715 302.344 -127.582 152.5 281.606 PRESSAVG: 44388000 25.4981 1.28968 -54.8185 1.28968 -45.4174 0.314892 -54.8185 0.314892 1.55685 GPRESSAVG: 44388000 24.8969 1.22273 -54.7378 3.123 -44.7784 1.12487 -55.2777 -0.119573 0.585604 TIMING: 44388000 CPU: 16304.9, 0.0084583/step Wall: 16304.9, 0.0084583/step, 13.1855 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44388000 1890.5021 10446.5828 6881.1703 86.7038 -67636.5929 -765.6080 0.0000 0.0000 21997.1626 -27100.0794 310.9010 -49097.2420 -26924.4276 310.7306 -151.3565 -112.5592 310302.4112 -6.1208 -6.4319 PRESSURE: 44388500 355.51 -30.4653 33.3944 -30.4653 522.707 314.056 33.3944 314.056 280.313 GPRESSURE: 44388500 421.406 -242.06 -9.53365 56.0023 620.807 247.123 -16.7781 106.192 208.431 PRESSAVG: 44388500 -35.9931 -23.6369 -27.5862 -23.6369 28.6799 11.3873 -27.5862 11.3873 -28.5236 GPRESSAVG: 44388500 -36.4197 -23.1208 -27.7141 -25.7881 28.4797 11.0128 -26.4782 11.1039 -28.9438 TIMING: 44388500 CPU: 16309.1, 0.00845643/step Wall: 16309.1, 0.00845643/step, 13.1815 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44388500 1908.0232 10409.7936 6908.0404 74.3890 -68001.3053 -511.9469 0.0000 0.0000 21983.8578 -27229.1483 310.7130 -49213.0061 -27062.2705 311.1620 386.1765 416.8814 309573.2656 -11.9456 -12.2946 LDB: ============= START OF LOAD BALANCING ============== 16312.8 LDB: ============== END OF LOAD BALANCING =============== 16312.8 LDB: =============== DONE WITH MIGRATION ================ 16312.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16313.1 LDB: Largest compute 1194 load 0.042665 is 14.2% of average load 0.300124 LDB: Average compute 0.010258 is 3.4% of average load 0.300124 LDB: TIME 16313.1 LOAD: AVG 0.300124 MAX 0.324451 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16313.1 LOAD: AVG 0.300124 MAX 0.324451 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16313.1 LOAD: AVG 0.300124 MAX 0.316337 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16313.1 LDB: =============== DONE WITH MIGRATION ================ 16313.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44389000 198.975 126.039 21.2383 126.039 137.576 -149.887 21.2383 -149.887 -120.016 GPRESSURE: 44389000 192.629 105.157 52.4784 301.517 163.687 -89.8547 -108.796 -276.416 -61.2398 PRESSAVG: 44389000 26.9918 -12.5262 -35.7222 -12.5262 -8.64904 33.8219 -35.7222 33.8219 3.2024 GPRESSAVG: 44389000 26.3127 -10.8615 -36.3818 -16.3755 -10.0575 34.548 -34.0531 31.5916 3.72071 TIMING: 44389000 CPU: 16313.4, 0.00847879/step Wall: 16313.4, 0.00847879/step, 13.2151 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44389000 1852.1810 10350.0452 6921.9873 77.1387 -67859.9377 -499.8169 0.0000 0.0000 22059.6546 -27098.7478 311.7843 -49158.4024 -26928.0354 311.2788 72.1783 98.3586 310582.5259 7.1817 6.6586 PRESSURE: 44389500 75.1169 44.3992 -337.279 44.3992 156.111 171.981 -337.279 171.981 743.925 GPRESSURE: 44389500 121.979 136.066 -353.529 180.525 244.35 -9.46968 -391.72 32.8328 671.318 PRESSAVG: 44389500 23.9337 24.2752 -71.8459 24.2752 -24.2425 45.1692 -71.8459 45.1692 2.47261 GPRESSAVG: 44389500 22.9974 25.5266 -72.9913 23.5981 -23.2967 43.4096 -70.4688 45.3779 3.11108 TIMING: 44389500 CPU: 16317.6, 0.00849365/step Wall: 16317.6, 0.00849364/step, 13.2371 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44389500 1823.2676 10344.4020 6917.0463 85.4151 -67649.5254 -669.6206 0.0000 0.0000 21785.8156 -27363.1994 307.9139 -49149.0150 -27194.3034 310.3240 325.0512 345.8825 311189.8232 0.7213 0.9373 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 97.1187 -53.8979 -168.505 -53.8979 -386.408 -288.387 -168.505 -288.387 -31.1623 GPRESSURE: 44390000 -166.552 -139.868 -299.993 -79.1147 -236.259 -238.293 -407.648 -11.3731 104.551 PRESSAVG: 44390000 -27.178 0.334613 -13.7231 0.334613 4.56542 -19.5192 -13.7231 -19.5192 15.4226 GPRESSAVG: 44390000 -26.7598 -2.76257 -12.5628 1.38894 3.44176 -18.6642 -13.2967 -16.6124 16.7028 TIMING: 44390000 CPU: 16321.9, 0.00860985/step Wall: 16321.9, 0.00860985/step, 13.417 hours remaining, 3856.847656 MB of memory 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 1871.2965 10336.3131 6826.7488 75.9625 -67864.4266 -594.5609 0.0000 0.0000 21975.2163 -27373.4503 310.5908 -49348.6666 -27189.8458 310.2859 -106.8174 -99.4202 311635.2254 -2.3966 -2.2051 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44390000 LDB: ============= START OF LOAD BALANCING ============== 16326.5 LDB: ============== END OF LOAD BALANCING =============== 16326.5 LDB: =============== DONE WITH MIGRATION ================ 16326.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16326.8 LDB: Largest compute 2970 load 0.045896 is 15.3% of average load 0.299155 LDB: Average compute 0.010215 is 3.4% of average load 0.299155 LDB: TIME 16326.8 LOAD: AVG 0.299155 MAX 0.324894 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16326.8 LOAD: AVG 0.299155 MAX 0.324894 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16326.8 LOAD: AVG 0.299155 MAX 0.315489 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16326.8 LDB: =============== DONE WITH MIGRATION ================ 16326.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44390500 19.2834 -11.3859 418.47 -11.3859 -491.694 266.062 418.47 266.062 -351.437 GPRESSURE: 44390500 -98.3324 161.302 353.882 -105.285 -342.848 208.893 436.344 48.6195 -366.206 PRESSAVG: 44390500 5.21664 -4.39432 -54.4527 -4.39432 -33.5142 -30.2775 -54.4527 -30.2775 20.9087 GPRESSAVG: 44390500 4.00736 -6.27901 -52.8758 -2.76254 -32.6127 -30.5033 -54.3149 -28.3721 20.5933 TIMING: 44390500 CPU: 16326.2, 0.00854796/step Wall: 16326.2, 0.00854796/step, 13.3194 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44390500 1890.0828 10374.1916 6872.3648 98.3972 -67616.2470 -605.5668 0.0000 0.0000 21858.8941 -27127.8833 308.9468 -48986.7774 -26948.9097 311.3349 -274.6157 -269.1287 311942.4579 -2.4630 -2.6707 PRESSURE: 44391000 -568.188 -23.684 389.136 -23.684 17.3163 -124.164 389.136 -124.164 76.504 GPRESSURE: 44391000 -378.008 118.304 370.921 -95.3319 41.3923 -194.735 314.187 35.2591 -53.9373 PRESSAVG: 44391000 28.9276 -26.683 -23.0203 -26.683 -51.3861 30.2618 -23.0203 30.2618 -3.24889 GPRESSAVG: 44391000 30.5368 -29.4562 -25.0391 -25.3296 -51.276 30.3697 -23.4886 28.6636 -3.82228 TIMING: 44391000 CPU: 16330.4, 0.00845536/step Wall: 16330.4, 0.00845536/step, 13.1739 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44391000 1894.1999 10364.4277 6848.5209 86.4191 -67642.8013 -813.3491 0.0000 0.0000 22005.0380 -27257.5449 311.0123 -49262.5829 -27074.1679 310.9627 -158.1227 -130.1844 310096.1005 -8.5691 -8.1872 PRESSURE: 44391500 -408.352 -144.986 105.204 -144.986 227.214 137.122 105.204 137.122 -613.38 GPRESSURE: 44391500 -417.359 -259.574 50.4609 -184.266 183.595 178.724 140.646 90.4097 -458.517 PRESSAVG: 44391500 58.5053 -47.5513 -36.0415 -47.5513 -23.134 30.9785 -36.0415 30.9785 -16.9522 GPRESSAVG: 44391500 56.448 -45.0351 -35.5801 -47.253 -23.1124 29.5687 -35.1427 33.5066 -14.1204 TIMING: 44391500 CPU: 16334.6, 0.00839387/step Wall: 16334.6, 0.00839387/step, 13.0769 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44391500 1907.3644 10397.7697 6900.8925 83.7955 -67673.4825 -678.1930 0.0000 0.0000 22063.8016 -26998.0518 311.8429 -49061.8535 -26820.8399 312.1116 -264.8394 -230.7601 311575.3691 6.1397 6.4051 LDB: ============= START OF LOAD BALANCING ============== 16340 LDB: ============== END OF LOAD BALANCING =============== 16340 LDB: =============== DONE WITH MIGRATION ================ 16340 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16340.3 LDB: Largest compute 2987 load 0.044567 is 14.9% of average load 0.299878 LDB: Average compute 0.010244 is 3.4% of average load 0.299878 LDB: TIME 16340.3 LOAD: AVG 0.299878 MAX 0.32834 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16340.3 LOAD: AVG 0.299878 MAX 0.32834 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16340.3 LOAD: AVG 0.299878 MAX 0.315898 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16340.3 LDB: =============== DONE WITH MIGRATION ================ 16340.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44392000 -13.2861 -153.137 -110.453 -153.137 213.602 196.885 -110.453 196.885 6.27643 GPRESSURE: 44392000 -1.06823 -296.312 -57.2984 -113.714 233.35 152.846 -140.404 177.509 32.3494 PRESSAVG: 44392000 64.1961 -50.9393 -41.3579 -50.9393 0.677543 -38.6773 -41.3579 -38.6773 13.7169 GPRESSAVG: 44392000 63.2651 -52.1498 -38.3261 -53.1598 0.774428 -39.6548 -43.0882 -40.9308 10.6094 TIMING: 44392000 CPU: 16338.8, 0.00843824/step Wall: 16338.8, 0.00843824/step, 13.1449 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44392000 1925.4638 10370.2034 6892.2356 80.7575 -67788.6552 -679.1329 0.0000 0.0000 21737.7982 -27461.3296 307.2353 -49199.1278 -27295.9068 309.9539 68.8641 88.2105 310410.6943 26.1968 24.8830 PRESSURE: 44392500 -196.013 -295.124 -1.63989 -295.124 51.3292 -384.061 -1.63989 -384.061 -1.3404 GPRESSURE: 44392500 -49.6826 -326.297 75.624 -301.471 100.162 -157.121 -66.9087 -434.816 -203.998 PRESSAVG: 44392500 -36.7343 -107.403 -47.6057 -107.403 29.6936 -11.4317 -47.6057 -11.4317 -25.224 GPRESSAVG: 44392500 -37.0795 -107.405 -48.7787 -108.85 31.4083 -9.47792 -49.0082 -11.6678 -25.2853 TIMING: 44392500 CPU: 16343, 0.0084012/step Wall: 16343, 0.0084012/step, 13.086 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44392500 1856.1801 10268.9963 6889.7606 77.2523 -67887.6858 -550.4567 0.0000 0.0000 21954.7386 -27391.2146 310.3014 -49345.9532 -27214.6720 309.8204 -48.6748 -51.1729 310842.1291 -10.7549 -10.3188 PRESSURE: 44393000 -437.516 -130.37 -102.502 -130.37 100.181 120.681 -102.502 120.681 -504.758 GPRESSURE: 44393000 -345.669 -39.5375 -39.5169 -41.9583 -5.33882 309.012 -178.792 203.836 -466.207 PRESSAVG: 44393000 -26.7312 -90.9913 -59.4172 -90.9913 -19.5329 -35.3692 -59.4172 -35.3692 -13.9027 GPRESSAVG: 44393000 -26.7215 -91.0605 -60.3133 -92.1203 -19.2699 -36.9777 -58.8572 -36.1442 -13.3858 TIMING: 44393000 CPU: 16347.3, 0.00842581/step Wall: 16347.3, 0.00842581/step, 13.1232 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44393000 1864.1906 10336.5629 6878.3231 82.0299 -67758.7593 -702.2442 0.0000 0.0000 22048.8997 -27250.9973 311.6323 -49299.8969 -27084.1257 311.2275 -280.6978 -272.4050 311313.3069 -20.0556 -19.7924 PRESSURE: 44393500 -127.473 98.3571 -265.056 98.3571 422.299 443.245 -265.056 443.245 -269.395 GPRESSURE: 44393500 -128.237 -85.9215 30.9717 94.1914 406.07 378.038 -240.354 539.713 -154.139 PRESSAVG: 44393500 1.82252 -31.3613 -64.7468 -31.3613 30.052 17.7885 -64.7468 17.7885 1.76919 GPRESSAVG: 44393500 2.1494 -33.5852 -64.1541 -32.4594 29.9716 18.9634 -62.8205 17.0566 1.84941 TIMING: 44393500 CPU: 16351.5, 0.00841426/step Wall: 16351.5, 0.00841426/step, 13.104 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44393500 1831.1231 10468.7833 6820.5307 94.6953 -67860.6302 -610.3568 0.0000 0.0000 22071.8225 -27184.0321 311.9563 -49255.8546 -27010.2509 311.4681 8.4771 41.2315 311246.3285 11.2146 11.3235 LDB: ============= START OF LOAD BALANCING ============== 16353.4 LDB: ============== END OF LOAD BALANCING =============== 16353.4 LDB: =============== DONE WITH MIGRATION ================ 16353.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16353.8 LDB: Largest compute 130 load 0.042134 is 14.1% of average load 0.299558 LDB: Average compute 0.010230 is 3.4% of average load 0.299558 LDB: TIME 16353.8 LOAD: AVG 0.299558 MAX 0.329079 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16353.8 LOAD: AVG 0.299558 MAX 0.329079 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16353.8 LOAD: AVG 0.299558 MAX 0.316035 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16353.8 LDB: =============== DONE WITH MIGRATION ================ 16353.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44394000 211.069 -561.945 211 -561.945 -0.32451 -5.93106 211 -5.93106 395.388 GPRESSURE: 44394000 135.493 -442.427 236.448 -370.995 173.842 153.266 119.751 52.4797 312.397 PRESSAVG: 44394000 -26.5087 -40.8824 -25.7453 -40.8824 41.1876 -16.4356 -25.7453 -16.4356 -0.431986 GPRESSAVG: 44394000 -27.4312 -38.6182 -24.9616 -38.8586 42.0312 -15.4493 -28.187 -15.8334 0.998489 TIMING: 44394000 CPU: 16355.7, 0.00848675/step Wall: 16355.7, 0.00848675/step, 13.2158 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44394000 1882.8976 10314.8154 6936.3969 82.1916 -67884.2280 -510.5153 0.0000 0.0000 22027.9662 -27150.4757 311.3364 -49178.4419 -26980.4737 310.9783 202.0438 207.2440 311400.0204 4.7490 5.1995 PRESSURE: 44394500 849.428 -33.3363 79.9409 -33.3363 -31.543 -166.23 79.9409 -166.23 575.433 GPRESSURE: 44394500 774.035 -152.766 50.5004 75.05 123.838 -154.571 223.724 -75.1784 530.587 PRESSAVG: 44394500 -36.6211 -34.0799 -16.4725 -34.0799 -58.2389 -45.4622 -16.4725 -45.4622 4.41664 GPRESSAVG: 44394500 -37.8641 -34.4386 -17.8843 -34.9605 -56.3772 -47.4903 -14.8429 -47.1203 3.89429 TIMING: 44394500 CPU: 16359.9, 0.00847509/step Wall: 16359.9, 0.00847509/step, 13.1964 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44394500 1837.9811 10408.6676 6855.1448 86.7446 -68107.0709 -491.5535 0.0000 0.0000 21741.9869 -27668.0994 307.2945 -49410.0862 -27497.5946 309.0803 464.4393 476.1534 310499.9709 -30.1478 -30.1157 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 -343.029 -36.3854 93.6642 -36.3854 -444.085 -191.276 93.6642 -191.276 -214.55 GPRESSURE: 44395000 -170.251 77.5301 50.1577 77.7557 -449.349 -45.1263 -37.9073 -232.628 -317.027 PRESSAVG: 44395000 25.9138 -21.3389 -51.2139 -21.3389 -76.9168 -47.2667 -51.2139 -47.2667 -3.90155 GPRESSAVG: 44395000 27.7191 -21.3705 -50.4683 -20.6269 -77.4776 -47.5941 -52.7241 -45.9441 -5.06097 TIMING: 44395000 CPU: 16364.2, 0.00845113/step Wall: 16364.2, 0.00845113/step, 13.1579 hours remaining, 3856.847656 MB of memory 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 1871.9055 10319.4385 6890.6202 76.4833 -67717.4291 -778.7489 0.0000 0.0000 21937.5993 -27400.1313 310.0592 -49337.7306 -27229.2210 308.7389 -333.8880 -312.2091 311011.3941 -18.3015 -18.2732 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44395000 LDB: ============= START OF LOAD BALANCING ============== 16367 LDB: ============== END OF LOAD BALANCING =============== 16367 LDB: =============== DONE WITH MIGRATION ================ 16367 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16367.3 LDB: Largest compute 3259 load 0.044168 is 14.7% of average load 0.300673 LDB: Average compute 0.010245 is 3.4% of average load 0.300673 LDB: TIME 16367.3 LOAD: AVG 0.300673 MAX 0.327057 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16367.3 LOAD: AVG 0.300673 MAX 0.327057 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16367.3 LOAD: AVG 0.300673 MAX 0.317206 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16367.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16367.3 PRESSURE: 44395500 -243.377 11.6068 -587.25 11.6068 -446.765 190.484 -587.25 190.484 5.73426 GPRESSURE: 44395500 -105.009 114.312 -494.063 -6.85607 -385.617 202.555 -571.369 108.205 -136.842 PRESSAVG: 44395500 -31.8667 0.482002 -3.00175 0.482002 -46.4846 3.23152 -3.00175 3.23152 -15.8305 GPRESSAVG: 44395500 -31.9015 1.38072 -3.86486 -0.915918 -46.5914 3.95683 -2.82394 4.27379 -14.2993 TIMING: 44395500 CPU: 16368.4, 0.00849518/step Wall: 16368.4, 0.00849518/step, 13.2253 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44395500 1890.9593 10430.8171 6916.6621 92.8024 -67827.1595 -630.8248 0.0000 0.0000 21846.0256 -27280.7179 308.7649 -49126.7435 -27118.4565 309.5700 -228.1360 -209.1560 311571.4455 -31.3939 -30.9307 PRESSURE: 44396000 50.9099 156.855 408.579 156.855 -197.19 -30.8009 408.579 -30.8009 697.995 GPRESSURE: 44396000 279.255 164.086 433.517 32.3812 -274.363 49.7333 457.388 33.0961 652.493 PRESSAVG: 44396000 77.9906 23.4809 48.5407 23.4809 -103.616 70.8071 48.5407 70.8071 -7.62071 GPRESSAVG: 44396000 78.3293 21.9598 47.7972 25.4953 -102.806 69.835 47.8484 71.8242 -7.63291 TIMING: 44396000 CPU: 16372.7, 0.00849011/step Wall: 16372.7, 0.00849011/step, 13.2163 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44396000 1878.7602 10385.7804 6913.6640 95.0801 -67438.2636 -820.4369 0.0000 0.0000 21863.9027 -27121.5131 309.0176 -48985.4159 -26949.6770 310.5742 183.9048 219.1286 309980.4192 -11.0819 -10.7032 PRESSURE: 44396500 63.6288 447.122 316.244 447.122 572.746 -252.476 316.244 -252.476 333.225 GPRESSURE: 44396500 90.098 363.383 53.4778 544.997 589.246 -354.22 145.057 -241.612 383.291 PRESSAVG: 44396500 13.9881 70.9837 -8.04574 70.9837 -20.4464 -91.3289 -8.04574 -91.3289 -19.1469 GPRESSAVG: 44396500 15.5525 72.4234 -9.19093 67.7648 -19.7005 -90.5092 -11.0644 -89.5972 -18.2102 TIMING: 44396500 CPU: 16376.9, 0.00847513/step Wall: 16376.9, 0.00847513/step, 13.1918 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44396500 1817.1437 10245.3105 6906.2998 84.7935 -68055.7698 -512.7384 0.0000 0.0000 21984.4886 -27530.4721 310.7219 -49514.9607 -27355.5167 309.7868 323.1998 354.2116 310166.6383 -8.5351 -7.4527 LDB: ============= START OF LOAD BALANCING ============== 16380.6 LDB: ============== END OF LOAD BALANCING =============== 16380.6 LDB: =============== DONE WITH MIGRATION ================ 16380.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16380.9 LDB: Largest compute 130 load 0.045770 is 15.3% of average load 0.299310 LDB: Average compute 0.010246 is 3.4% of average load 0.299310 LDB: TIME 16380.9 LOAD: AVG 0.29931 MAX 0.32303 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16380.9 LOAD: AVG 0.29931 MAX 0.32303 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16380.9 LOAD: AVG 0.29931 MAX 0.315316 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16380.9 LDB: =============== DONE WITH MIGRATION ================ 16380.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44397000 -128.888 337.851 -107.625 337.851 16.3481 112.696 -107.625 112.696 133.146 GPRESSURE: 44397000 -172.332 321.906 -51.0363 293.187 109.232 44.1963 -117.902 53.4733 172.862 PRESSAVG: 44397000 17.7058 12.8421 16.9302 12.8421 -43.2771 -49.9168 16.9302 -49.9168 -5.13593 GPRESSAVG: 44397000 17.3932 15.148 15.1955 11.9525 -44.0622 -50.6837 18.483 -52.2528 -6.05407 TIMING: 44397000 CPU: 16381.1, 0.00844214/step Wall: 16381.1, 0.00844214/step, 13.1393 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44397000 1868.6469 10292.9479 6909.0436 80.6697 -68074.9533 -401.3710 0.0000 0.0000 22007.9184 -27317.0979 311.0531 -49325.0163 -27141.8831 309.2167 6.8690 36.5872 310629.2249 -10.2357 -10.9077 PRESSURE: 44397500 -66.0902 -374.832 -9.19905 -374.832 -466.43 -68.3062 -9.19905 -68.3062 -258.267 GPRESSURE: 44397500 -77.4289 -320.294 -81.5816 -295.045 -374.949 212.24 119.625 -85.3381 -286.392 PRESSAVG: 44397500 -42.0683 30.8235 13.5931 30.8235 2.52499 -9.06496 13.5931 -9.06496 -4.53423 GPRESSAVG: 44397500 -43.9076 33.0018 15.7321 30.4806 3.53127 -8.26825 13.6991 -8.80888 -4.58883 TIMING: 44397500 CPU: 16385.3, 0.00842472/step Wall: 16385.3, 0.00842472/step, 13.111 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44397500 1877.4372 10188.7797 6916.9365 81.8632 -67832.4344 -602.8994 0.0000 0.0000 21840.2322 -27530.0850 308.6830 -49370.3173 -27365.0546 309.2172 -263.5958 -246.2567 311227.4432 -14.6925 -14.9884 PRESSURE: 44398000 -247.656 -57.3375 -75.5815 -57.3375 -57.9662 -169.005 -75.5815 -169.005 -252.148 GPRESSURE: 44398000 -109.353 -189.975 -50.0348 -59.0233 -30.4929 -162.277 11.9115 -307.821 -389.099 PRESSAVG: 44398000 1.18046 58.2359 -13.9666 58.2359 -9.8136 -57.2709 -13.9666 -57.2709 2.95193 GPRESSAVG: 44398000 0.306513 57.3087 -14.3912 59.9994 -8.82227 -57.2468 -13.875 -58.113 2.92886 TIMING: 44398000 CPU: 16389.6, 0.00843843/step Wall: 16389.6, 0.00843843/step, 13.1311 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44398000 1871.2214 10277.3267 6906.2092 89.2596 -67641.1367 -536.7253 0.0000 0.0000 21947.3053 -27086.5398 310.1964 -49033.8451 -26910.1406 310.5691 -185.9235 -176.3148 312687.7733 -1.8937 -1.8623 LDB: ============= START OF LOAD BALANCING ============== 16394 LDB: ============== END OF LOAD BALANCING =============== 16394 LDB: =============== DONE WITH MIGRATION ================ 16394 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16394.4 LDB: Largest compute 3259 load 0.042550 is 14.2% of average load 0.299636 LDB: Average compute 0.010263 is 3.4% of average load 0.299636 LDB: TIME 16394.4 LOAD: AVG 0.299636 MAX 0.329175 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16394.4 LOAD: AVG 0.299636 MAX 0.329175 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16394.4 LOAD: AVG 0.299636 MAX 0.315921 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16394.4 LDB: =============== DONE WITH MIGRATION ================ 16394.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44398500 20.3294 -369.151 -117.731 -369.151 -225.088 469.082 -117.731 469.082 -395.217 GPRESSURE: 44398500 35.9546 -368.533 -292.552 -282.871 -274.962 442.331 -89.92 433.344 -326.809 PRESSAVG: 44398500 -22.1421 27.7408 -19.143 27.7408 -76.1585 15.1762 -19.143 15.1762 -5.69431 GPRESSAVG: 44398500 -21.303 28.1698 -19.1498 25.9823 -76.1022 15.2075 -19.738 14.7799 -5.66752 TIMING: 44398500 CPU: 16393.8, 0.00841282/step Wall: 16393.8, 0.00841282/step, 13.0901 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44398500 1900.7840 10465.3129 6913.2889 87.5557 -67498.7757 -727.9879 0.0000 0.0000 21950.7176 -26909.1044 310.2446 -48859.8220 -26747.2954 311.5179 -199.9921 -188.6055 311462.8471 -34.6650 -34.3576 PRESSURE: 44399000 325.397 273.595 68.5081 273.595 -538.008 -136.749 68.5081 -136.749 -21.2989 GPRESSURE: 44399000 326.666 -43.8424 80.5139 195.377 -547.5 -77.3256 -108.766 -125.269 64.6129 PRESSAVG: 44399000 57.1353 -4.55584 26.5494 -4.55584 -45.9086 30.7614 26.5494 30.7614 33.8267 GPRESSAVG: 44399000 57.9665 -4.17359 25.7795 -1.73284 -46.0498 29.2426 26.5212 31.0991 34.6158 TIMING: 44399000 CPU: 16398, 0.00839133/step Wall: 16398, 0.00839133/step, 13.0555 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44399000 1840.3177 10357.2127 6927.3735 86.7984 -67811.5931 -350.3584 0.0000 0.0000 22046.5608 -26903.6884 311.5992 -48950.2493 -26726.4656 312.1011 -77.9700 -52.0738 311654.4262 15.0178 15.5108 PRESSURE: 44399500 -0.931392 111.139 20.7132 111.139 -140.509 -102.393 20.7132 -102.393 244.206 GPRESSURE: 44399500 -57.1494 108.492 -35.0315 201.371 192.095 -111.191 -28.4897 -387.522 110.074 PRESSAVG: 44399500 96.3075 27.927 5.4886 27.927 -70.8016 -18.8502 5.4886 -18.8502 -2.67088 GPRESSAVG: 44399500 98.3369 26.0644 5.75688 27.9827 -70.165 -16.832 7.37034 -18.336 -3.41989 TIMING: 44399500 CPU: 16402.1, 0.0083837/step Wall: 16402.1, 0.0083837/step, 13.0425 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44399500 1832.3482 10546.7856 6888.1460 86.6392 -67818.1282 -501.2113 0.0000 0.0000 22000.2416 -26965.1789 310.9445 -48965.4205 -26785.3199 311.7253 34.2553 81.6732 311955.5333 7.6116 8.2507 LDB: ============= START OF LOAD BALANCING ============== 16407.5 LDB: ============== END OF LOAD BALANCING =============== 16407.5 LDB: =============== DONE WITH MIGRATION ================ 16407.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16407.8 LDB: Largest compute 130 load 0.041776 is 13.9% of average load 0.300646 LDB: Average compute 0.010247 is 3.4% of average load 0.300646 LDB: TIME 16407.8 LOAD: AVG 0.300646 MAX 0.322315 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16407.8 LOAD: AVG 0.300646 MAX 0.322315 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16407.8 LOAD: AVG 0.300646 MAX 0.316948 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16407.8 LDB: =============== DONE WITH MIGRATION ================ 16407.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44400000 368.793 68.6405 150.42 68.6405 15.6213 89.6204 150.42 89.6204 1037.71 GPRESSURE: 44400000 383.691 66.4194 131.416 123.015 74.6909 29.8294 387.737 120.839 940.09 PRESSAVG: 44400000 164.503 18.207 50.2708 18.207 -94.9373 -103.157 50.2708 -103.157 20.1635 GPRESSAVG: 44400000 163.107 20.1752 50.3936 18.8773 -95.3042 -104.546 49.9895 -103.741 20.0548 TIMING: 44400000 CPU: 16406.4, 0.00843096/step Wall: 16406.4, 0.00843096/step, 13.1148 hours remaining, 3856.847656 MB of memory 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 1913.6070 10439.9756 6919.7101 85.9642 -67919.7881 -491.4914 0.0000 0.0000 21921.5192 -27130.5033 309.8319 -49052.0225 -26970.8414 312.2943 474.0422 466.1573 310838.5315 29.9098 29.2858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44400000 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: 44400500 -17.4197 -247.281 -119.181 -247.281 858.59 -309.983 -119.181 -309.983 458.391 GPRESSURE: 44400500 207.174 -196.862 -119.571 -7.6422 725.169 -230.02 -57.1329 -127.394 400.867 PRESSAVG: 44400500 68.7125 -31.3196 8.14041 -31.3196 -15.4412 -46.7142 8.14041 -46.7142 20.7863 GPRESSAVG: 44400500 67.7714 -32.4951 7.48382 -33.3136 -15.4807 -47.7259 7.18543 -46.035 20.8113 TIMING: 44400500 CPU: 16410.6, 0.00843174/step Wall: 16410.6, 0.00843175/step, 13.1149 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44400500 1875.3323 10342.5990 6885.9582 66.4251 -68107.0518 -527.2926 0.0000 0.0000 21917.5722 -27546.4576 309.7761 -49464.0298 -27368.1341 310.5470 433.1870 444.4034 310832.1218 24.6859 24.3674 PRESSURE: 44401000 -294.679 51.7642 -45.8038 51.7642 -263.115 -143.264 -45.8038 -143.264 203.765 GPRESSURE: 44401000 -213.706 -7.58208 -57.3808 -34.6311 -302.752 -164.323 -75.3967 297.279 123.683 PRESSAVG: 44401000 69.114 -8.04199 39.4863 -8.04199 -73.3529 -43.8399 39.4863 -43.8399 4.76308 GPRESSAVG: 44401000 71.5087 -8.87108 40.5814 -9.27289 -72.1754 -41.8 37.9604 -45.5052 4.59403 TIMING: 44401000 CPU: 16414.8, 0.00839366/step Wall: 16414.8, 0.00839366/step, 13.0545 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44401000 1868.5848 10360.9535 6914.6783 75.4852 -67978.7259 -539.4680 0.0000 0.0000 21890.7754 -27407.7167 309.3974 -49298.4921 -27224.7234 309.9795 -118.0099 -130.9252 311754.7194 0.1747 1.3091 PRESSURE: 44401500 -218.851 -219.683 -78.3211 -219.683 -415.345 -240.772 -78.3211 -240.772 -232.447 GPRESSURE: 44401500 -36.8144 -301.905 -147.253 -280.919 -402.388 -230.857 -199.679 -273.906 -368.626 PRESSAVG: 44401500 47.97 19.4947 -30.3077 19.4947 -62.4794 -34.477 -30.3077 -34.477 -11.4077 GPRESSAVG: 44401500 47.9493 16.9769 -30.0278 19.5412 -62.4217 -36.4319 -30.2998 -36.0961 -11.429 TIMING: 44401500 CPU: 16419, 0.00844035/step Wall: 16419, 0.00844035/step, 13.1259 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44401500 1891.8412 10412.1054 6873.4731 92.0561 -67875.3453 -597.8519 0.0000 0.0000 21789.8921 -27413.8294 307.9715 -49203.7214 -27250.1282 309.8587 -288.8810 -269.2761 312331.4047 -8.6390 -8.6338 LDB: ============= START OF LOAD BALANCING ============== 16421 LDB: ============== END OF LOAD BALANCING =============== 16421 LDB: =============== DONE WITH MIGRATION ================ 16421 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16421.3 LDB: Largest compute 130 load 0.042284 is 14.1% of average load 0.299169 LDB: Average compute 0.010232 is 3.4% of average load 0.299169 LDB: TIME 16421.3 LOAD: AVG 0.299169 MAX 0.328091 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16421.3 LOAD: AVG 0.299169 MAX 0.328091 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16421.3 LOAD: AVG 0.299169 MAX 0.3154 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16421.3 LDB: =============== DONE WITH MIGRATION ================ 16421.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44402000 279.317 -172.752 -61.4839 -172.752 -107.77 -188.179 -61.4839 -188.179 -140.982 GPRESSURE: 44402000 249.339 -46.7043 -224.731 -277.228 -105.093 -408.236 31.1607 -53.6271 -70.2494 PRESSAVG: 44402000 66.7436 35.5834 24.5084 35.5834 -1.02161 -41.5076 24.5084 -41.5076 1.75951 GPRESSAVG: 44402000 64.4619 37.4331 25.0523 34.6899 -0.578527 -40.1621 23.3502 -41.1694 2.98035 TIMING: 44402000 CPU: 16423.2, 0.0084247/step Wall: 16423.2, 0.0084247/step, 13.1004 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44402000 1912.9183 10363.7711 6830.2134 84.0861 -67852.1680 -672.0055 0.0000 0.0000 22092.1034 -27241.0812 312.2429 -49333.1846 -27065.0459 310.4540 10.1885 24.6656 311347.9789 22.4938 22.2879 PRESSURE: 44402500 345.845 12.5186 37.5352 12.5186 364.671 201.773 37.5352 201.773 -37.8225 GPRESSURE: 44402500 247.963 110.902 -4.34959 -62.8001 501.972 45.4376 78.3119 367.132 -3.67699 PRESSAVG: 44402500 23.9947 -41.9438 16.3317 -41.9438 2.27008 -20.3642 16.3317 -20.3642 2.50132 GPRESSAVG: 44402500 22.7265 -43.5283 14.4727 -43.3273 1.53161 -19.8355 16.6655 -19.2305 3.1403 TIMING: 44402500 CPU: 16427.4, 0.00838967/step Wall: 16427.4, 0.00838966/step, 13.0448 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44402500 1851.0098 10335.5986 6923.1359 78.5566 -67884.2981 -561.8425 0.0000 0.0000 22037.5249 -27220.3147 311.4715 -49257.8397 -27042.5311 310.6028 224.2313 248.7528 312061.6358 9.5887 9.1328 PRESSURE: 44403000 -556.224 9.49734 567.712 9.49734 -736.659 -55.8541 567.712 -55.8541 -379.024 GPRESSURE: 44403000 -562.456 7.19868 489.278 15.0372 -699.856 -67.5479 535.738 -157.03 -351.609 PRESSAVG: 44403000 49.1158 -8.46455 31.1962 -8.46455 -14.397 -39.2275 31.1962 -39.2275 11.2538 GPRESSAVG: 44403000 48.7017 -9.09918 32.9237 -8.35405 -13.5317 -36.9242 30.5121 -37.7626 11.5013 TIMING: 44403000 CPU: 16431.6, 0.00837574/step Wall: 16431.6, 0.00837574/step, 13.022 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44403000 1909.3479 10380.4630 6887.4483 92.6700 -67805.8504 -576.1418 0.0000 0.0000 22014.2866 -27097.7763 311.1431 -49112.0629 -26924.2320 311.2325 -557.3023 -537.9735 311776.5904 15.3242 15.5571 LDB: ============= START OF LOAD BALANCING ============== 16434.4 LDB: ============== END OF LOAD BALANCING =============== 16434.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16434.4 LDB: ============= START OF LOAD BALANCING ============== 16434.7 LDB: Largest compute 2970 load 0.041369 is 13.8% of average load 0.299333 LDB: Average compute 0.010253 is 3.4% of average load 0.299333 LDB: TIME 16434.7 LOAD: AVG 0.299333 MAX 0.325217 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16434.8 LOAD: AVG 0.299333 MAX 0.325217 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16434.8 LOAD: AVG 0.299333 MAX 0.315705 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16434.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16434.8 PRESSURE: 44403500 47.5683 -325.357 126.394 -325.357 827.1 60.1528 126.394 60.1528 -210.484 GPRESSURE: 44403500 272.809 -363.267 272.449 -183.559 486.332 4.89308 257.82 110.855 -5.5753 PRESSAVG: 44403500 23.4925 -35.8848 77.1188 -35.8848 -7.19287 42.7159 77.1188 42.7159 -8.29453 GPRESSAVG: 44403500 26.269 -34.9998 75.2355 -37.679 -7.93366 39.5361 77.9709 43.9289 -7.65838 TIMING: 44403500 CPU: 16435.8, 0.00845962/step Wall: 16435.8, 0.00845962/step, 13.1512 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44403500 1825.4716 10448.0634 6848.1129 84.8781 -67563.7686 -704.4744 0.0000 0.0000 22129.8955 -26931.8214 312.7770 -49061.7169 -26760.1841 311.2715 221.3948 251.1886 310600.0633 2.6684 3.5590 PRESSURE: 44404000 -26.494 85.0861 204.462 85.0861 613.803 498.809 204.462 498.809 51.8955 GPRESSURE: 44404000 90.2275 -15.6286 46.1166 262.039 582.721 469.094 200.148 580.603 134.087 PRESSAVG: 44404000 -17.8378 4.33141 33.1942 4.33141 26.7626 56.9112 33.1942 56.9112 18.3337 GPRESSAVG: 44404000 -19.0764 5.57688 32.3343 1.07098 27.7931 58.4678 32.5084 56.211 17.2564 TIMING: 44404000 CPU: 16440, 0.00845019/step Wall: 16440, 0.00845019/step, 13.1353 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44404000 1886.7915 10304.2966 6874.7067 97.0431 -67797.2501 -557.2733 0.0000 0.0000 22035.6590 -27156.0264 311.4451 -49191.6854 -26978.9417 311.5750 213.0682 269.0119 310902.1526 9.0862 8.6577 PRESSURE: 44404500 193.409 253.558 -213.968 253.558 629.7 -130.625 -213.968 -130.625 413.364 GPRESSURE: 44404500 208.184 300.668 -217.641 184.603 574.538 -157.28 -224.862 -118.228 467.462 PRESSAVG: 44404500 14.1865 -11.1619 33.3316 -11.1619 -15.395 -1.507 33.3316 -1.507 20.4751 GPRESSAVG: 44404500 14.3853 -11.4888 33.3982 -8.59605 -16.5509 -2.17609 32.7499 -0.548299 21.2184 TIMING: 44404500 CPU: 16444.3, 0.00846561/step Wall: 16444.3, 0.00846561/step, 13.1581 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44404500 1848.9748 10272.2810 6852.6729 88.8807 -68067.3206 -493.7645 0.0000 0.0000 21886.3524 -27611.9233 309.3349 -49498.2757 -27438.1639 309.9132 412.1574 416.7278 310140.3432 6.4222 6.3509 LDB: ============= START OF LOAD BALANCING ============== 16447.9 LDB: ============== END OF LOAD BALANCING =============== 16447.9 LDB: =============== DONE WITH MIGRATION ================ 16447.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16448.3 LDB: Largest compute 130 load 0.041498 is 13.8% of average load 0.299625 LDB: Average compute 0.010238 is 3.4% of average load 0.299625 LDB: TIME 16448.3 LOAD: AVG 0.299625 MAX 0.325862 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16448.3 LOAD: AVG 0.299625 MAX 0.325862 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16448.3 LOAD: AVG 0.299625 MAX 0.315923 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16448.3 LDB: =============== DONE WITH MIGRATION ================ 16448.3 Info: useSync: 1 useProxySync: 0 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 -828.011 115.659 358.012 115.659 682.069 -318.734 358.012 -318.734 47.9358 GPRESSURE: 44405000 -642.369 305.173 184.739 171.734 673.988 -108.966 276.534 -2.94716 -8.75648 PRESSAVG: 44405000 -41.0493 32.0026 -40.006 32.0026 46.883 23.8367 -40.006 23.8367 7.51524 GPRESSAVG: 44405000 -41.5406 30.7859 -39.5941 30.7874 49.958 25.1156 -38.4906 25.0528 2.74748 TIMING: 44405000 CPU: 16448.5, 0.00850901/step Wall: 16448.5, 0.00850901/step, 13.2244 hours remaining, 3856.847656 MB of memory 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 1880.6579 10425.3575 6855.3244 83.2726 -67981.0679 -522.0804 0.0000 0.0000 21855.8708 -27402.6651 308.9041 -49258.5359 -27229.6589 309.5312 -32.6687 7.6209 311150.0719 4.4496 3.7216 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44405000 PRESSURE: 44405500 53.9499 -38.9538 285.516 -38.9538 -504.272 403.199 285.516 403.199 -320.092 GPRESSURE: 44405500 5.24558 34.4083 415.067 58.4653 -505.359 467.685 299.718 477.108 -214.436 PRESSAVG: 44405500 29.2674 -8.28389 -10.7795 -8.28389 -30.0698 49.9959 -10.7795 49.9959 -20.6065 GPRESSAVG: 44405500 29.0885 -8.66287 -10.2224 -9.99761 -26.7289 50.1353 -11.7687 46.8878 -21.1763 TIMING: 44405500 CPU: 16452.8, 0.00850683/step Wall: 16452.8, 0.00850683/step, 13.2199 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44405500 1908.9636 10427.6097 6902.3482 88.3282 -67795.6197 -559.0562 0.0000 0.0000 21794.9741 -27232.4523 308.0434 -49027.4263 -27067.2324 309.5066 -256.8046 -238.1832 312315.7534 -7.1363 -6.2722 PRESSURE: 44406000 -153.392 218.011 -153.266 218.011 295.02 -581.226 -153.266 -581.226 422.796 GPRESSURE: 44406000 10.7174 129.094 -50.3946 75.3344 304.917 -474.983 -459.567 -355.366 332.682 PRESSAVG: 44406000 -28.1592 -7.07195 -6.08107 -7.07195 34.6203 23.6459 -6.08107 23.6459 3.78984 GPRESSAVG: 44406000 -26.7326 -2.93944 -4.63114 -6.45266 34.4185 25.4454 -4.83178 24.1007 3.90389 TIMING: 44406000 CPU: 16457, 0.00843655/step Wall: 16457, 0.00843655/step, 13.1095 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44406000 1870.4105 10322.0640 6875.1106 83.2219 -67879.6362 -543.5724 0.0000 0.0000 21931.6261 -27340.7754 309.9748 -49272.4016 -27164.7450 310.8676 188.1416 216.1056 310231.6012 3.4170 3.8632 LDB: ============= START OF LOAD BALANCING ============== 16461.5 LDB: ============== END OF LOAD BALANCING =============== 16461.5 LDB: =============== DONE WITH MIGRATION ================ 16461.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16461.9 LDB: Largest compute 130 load 0.047788 is 16.0% of average load 0.299508 LDB: Average compute 0.010263 is 3.4% of average load 0.299508 LDB: TIME 16461.9 LOAD: AVG 0.299508 MAX 0.329979 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16461.9 LOAD: AVG 0.299508 MAX 0.329979 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16461.9 LOAD: AVG 0.299508 MAX 0.315955 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16461.9 LDB: =============== DONE WITH MIGRATION ================ 16461.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44406500 -394.597 154.691 121.332 154.691 -151.934 -131.315 121.332 -131.315 767.063 GPRESSURE: 44406500 -202.928 281.601 165.046 144.136 -231.853 -51.2372 200.93 -292.036 736.349 PRESSAVG: 44406500 73.9719 -30.9089 13.0239 -30.9089 -18.4698 -20.0132 13.0239 -20.0132 -9.78004 GPRESSAVG: 44406500 75.8973 -30.2136 11.3753 -31.7155 -16.8362 -21.3165 13.0424 -17.2531 -11.5138 TIMING: 44406500 CPU: 16461.3, 0.0085495/step Wall: 16461.3, 0.0085495/step, 13.2838 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44406500 1907.7134 10442.1796 6868.8026 92.0015 -67750.7898 -665.1607 0.0000 0.0000 21864.0331 -27241.2203 309.0194 -49105.2533 -27076.7310 311.6219 73.5108 100.5226 309880.8421 15.2407 15.8491 PRESSURE: 44407000 -61.5307 267.845 126.15 267.845 -421.389 71.2188 126.15 71.2188 -313.771 GPRESSURE: 44407000 -66.7813 331.153 100.84 64.184 -303.32 81.9327 101.578 7.56462 -361.851 PRESSAVG: 44407000 -41.9266 -9.42688 20.6188 -9.42688 91.2508 55.7127 20.6188 55.7127 -26.1294 GPRESSAVG: 44407000 -43.0485 -9.73926 20.0833 -5.88517 91.3417 55.2767 20.4679 53.283 -25.6239 TIMING: 44407000 CPU: 16465.5, 0.00840237/step Wall: 16465.5, 0.00840238/step, 13.054 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44407000 1896.2100 10307.0957 6825.6302 75.8754 -67740.8901 -687.5423 0.0000 0.0000 21870.4651 -27453.1561 309.1103 -49323.6212 -27292.2736 310.3950 -265.5637 -243.9841 310940.4952 7.7316 7.5565 PRESSURE: 44407500 -717.807 -128.57 247.334 -128.57 -53.8739 -409.269 247.334 -409.269 -453.902 GPRESSURE: 44407500 -564.025 -53.9524 107.399 -211.439 -9.1733 -261.848 36.6222 -42.4207 -573.57 PRESSAVG: 44407500 21.2588 28.2878 34.2249 28.2878 -18.9652 36.3533 34.2249 36.3533 -13.7157 GPRESSAVG: 44407500 24.4762 27.8382 32.8883 25.5061 -19.3948 37.0789 34.1661 38.2307 -15.2181 TIMING: 44407500 CPU: 16469.7, 0.00844749/step Wall: 16469.7, 0.00844749/step, 13.1229 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44407500 1851.6873 10384.7878 6871.7282 85.7716 -67651.6332 -689.3257 0.0000 0.0000 21971.3383 -27175.6457 310.5360 -49146.9840 -27014.4286 310.1802 -408.5274 -382.2559 312561.4234 -3.8074 -3.3789 LDB: ============= START OF LOAD BALANCING ============== 16475.1 LDB: ============== END OF LOAD BALANCING =============== 16475.1 LDB: =============== DONE WITH MIGRATION ================ 16475.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16475.4 LDB: Largest compute 145 load 0.040917 is 13.7% of average load 0.299233 LDB: Average compute 0.010240 is 3.4% of average load 0.299233 LDB: TIME 16475.4 LOAD: AVG 0.299233 MAX 0.327277 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16475.4 LOAD: AVG 0.299233 MAX 0.327277 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16475.4 LOAD: AVG 0.299233 MAX 0.315363 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16475.4 LDB: =============== DONE WITH MIGRATION ================ 16475.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44408000 -561.067 65.4743 -97.7668 65.4743 38.4314 -295.288 -97.7668 -295.288 403.444 GPRESSURE: 44408000 -436.195 -8.76792 92.1109 111.18 14.5521 -366.376 -87.1966 -107.495 327.699 PRESSAVG: 44408000 25.7565 -23.9283 4.54484 -23.9283 -7.22278 8.37966 4.54484 8.37966 -8.9268 GPRESSAVG: 44408000 24.2768 -25.0083 5.55414 -22.1785 -5.77049 7.42019 3.57382 11.0438 -10.107 TIMING: 44408000 CPU: 16473.9, 0.00846846/step Wall: 16473.9, 0.00846846/step, 13.1543 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44408000 1829.3358 10401.0410 6852.1192 76.7032 -67734.8759 -720.7919 0.0000 0.0000 21956.6993 -27339.7693 310.3291 -49296.4686 -27166.3670 310.0691 -39.7307 -31.3148 310276.1982 3.2023 2.7998 PRESSURE: 44408500 -179.867 352.519 127.362 352.519 212.829 -214.474 127.362 -214.474 155.577 GPRESSURE: 44408500 -107.069 194.235 4.06859 238.072 214.981 -71.2714 -27.7663 -287.614 164.928 PRESSAVG: 44408500 -16.8886 -7.27892 86.248 -7.27892 33.4345 29.1224 86.248 29.1224 1.56075 GPRESSAVG: 44408500 -19.3976 -8.84913 87.9149 -9.05946 32.8858 31.4448 86.3623 28.5106 -1.22873 TIMING: 44408500 CPU: 16478.2, 0.00845482/step Wall: 16478.2, 0.00845482/step, 13.132 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44408500 1899.7908 10425.3304 6819.9261 77.8327 -67692.7390 -632.6989 0.0000 0.0000 21993.8203 -27108.7376 310.8538 -49102.5579 -26951.9148 310.3314 62.8465 90.9466 309600.9530 6.0355 4.0865 PRESSURE: 44409000 407.741 28.0656 201.957 28.0656 373.859 -245.59 201.957 -245.59 357.781 GPRESSURE: 44409000 338.084 108.519 72.6407 10.7116 401.772 20.791 -3.79959 -281.427 484.828 PRESSAVG: 44409000 1.04253 14.6203 23.9866 14.6203 -1.36241 -55.3844 23.9866 -55.3844 8.53703 GPRESSAVG: 44409000 -2.145 15.1061 24.9881 14.8548 -1.30576 -56.583 22.3971 -54.7156 9.98436 TIMING: 44409000 CPU: 16482.4, 0.00840996/step Wall: 16482.4, 0.00840996/step, 13.0611 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44409000 1822.7885 10194.3850 6878.0725 81.2802 -67520.8342 -716.4617 0.0000 0.0000 22167.8109 -27092.9587 313.3129 -49260.7696 -26913.2983 310.3273 379.7939 408.2280 310457.2858 2.7391 2.1779 PRESSURE: 44409500 -647.017 -268.265 -84.3792 -268.265 67.8737 -270.99 -84.3792 -270.99 337.839 GPRESSURE: 44409500 -465.757 -375.358 -159.341 -365.983 -168.598 -217.421 -91.4981 14.2539 444.113 PRESSAVG: 44409500 20.8608 49.8877 40.2198 49.8877 15.5482 24.7937 40.2198 24.7937 8.4979 GPRESSAVG: 44409500 21.3689 49.4386 37.8887 48.1644 14.0552 24.7899 41.0516 26.7422 9.31091 TIMING: 44409500 CPU: 16486.6, 0.00844561/step Wall: 16486.6, 0.00844561/step, 13.1153 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44409500 1859.2766 10370.8928 6894.9707 83.5855 -67676.9681 -762.6736 0.0000 0.0000 21988.5493 -27242.3667 310.7793 -49230.9160 -27075.8293 310.8912 -80.4349 -63.4140 311058.7254 14.9690 14.9117 LDB: ============= START OF LOAD BALANCING ============== 16488.6 LDB: ============== END OF LOAD BALANCING =============== 16488.6 LDB: =============== DONE WITH MIGRATION ================ 16488.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16488.9 LDB: Largest compute 2970 load 0.044404 is 14.8% of average load 0.299840 LDB: Average compute 0.010242 is 3.4% of average load 0.299840 LDB: TIME 16488.9 LOAD: AVG 0.29984 MAX 0.318969 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16488.9 LOAD: AVG 0.29984 MAX 0.318969 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16488.9 LOAD: AVG 0.29984 MAX 0.316225 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16488.9 LDB: =============== DONE WITH MIGRATION ================ 16488.9 Info: useSync: 1 useProxySync: 0 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 237.343 247.38 -27.621 247.38 129.502 -228.5 -27.621 -228.5 631.558 GPRESSURE: 44410000 159.965 125.353 80.8153 297.714 246.886 -82.5595 140.903 -171.089 596.657 PRESSAVG: 44410000 -13.9949 31.217 9.1437 31.217 16.0085 9.46864 9.1437 9.46864 -2.7606 GPRESSAVG: 44410000 -14.2489 30.1983 8.32765 30.9073 16.057 9.06759 8.65528 9.10998 -3.46307 TIMING: 44410000 CPU: 16490.9, 0.00853367/step Wall: 16490.9, 0.00853367/step, 13.2509 hours remaining, 3856.847656 MB of memory 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 1905.7868 10164.4396 6876.6547 81.6188 -68031.7168 -359.5331 0.0000 0.0000 21927.4207 -27435.3293 309.9153 -49362.7499 -27263.5400 310.1039 332.8010 334.5025 310939.1425 -0.2490 -0.5516 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44410000 PRESSURE: 44410500 -20.3339 296.549 381.693 296.549 402.472 -729.842 381.693 -729.842 304.681 GPRESSURE: 44410500 41.3 182.379 438.089 385.661 370.12 -559.095 419.492 -750.92 304.623 PRESSAVG: 44410500 -30.7536 44.4839 47.3617 44.4839 44.8843 28.3972 47.3617 28.3972 7.11347 GPRESSAVG: 44410500 -30.0319 45.9136 45.9029 45.0205 44.3103 27.3025 47.1492 29.7942 7.94751 TIMING: 44410500 CPU: 16495.1, 0.00846287/step Wall: 16495.1, 0.00846287/step, 13.1398 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44410500 1845.4866 10253.0360 6865.1103 78.7401 -67903.4435 -605.9706 0.0000 0.0000 21818.8631 -27648.1780 308.3810 -49467.0411 -27481.6010 308.9803 228.9395 238.6809 309968.6516 7.0814 7.4086 PRESSURE: 44411000 -254.778 -3.90552 147.089 -3.90552 34.4589 -373.805 147.089 -373.805 611.697 GPRESSURE: 44411000 -163.272 -190.977 46.1473 167.155 -166.262 -358.777 37.5375 -118.576 711.403 PRESSAVG: 44411000 32.8393 37.7383 93.6586 37.7383 -20.1348 -12.7934 93.6586 -12.7934 12.2012 GPRESSAVG: 44411000 33.5962 37.8118 95.0534 37.77 -20.5739 -13.3136 92.0285 -13.6083 9.63492 TIMING: 44411000 CPU: 16499.3, 0.00849936/step Wall: 16499.3, 0.00849936/step, 13.1953 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44411000 1845.5418 10298.1724 6865.1539 87.0262 -67737.8406 -546.7557 0.0000 0.0000 21997.3158 -27191.3860 310.9032 -49188.7019 -27027.2874 309.2771 130.4594 127.2898 311427.7277 8.3019 7.5524 LDB: ============= START OF LOAD BALANCING ============== 16502.2 LDB: ============== END OF LOAD BALANCING =============== 16502.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16502.2 LDB: ============= START OF LOAD BALANCING ============== 16502.5 LDB: Largest compute 154 load 0.043615 is 14.5% of average load 0.300352 LDB: Average compute 0.010223 is 3.4% of average load 0.300352 LDB: TIME 16502.5 LOAD: AVG 0.300352 MAX 0.326687 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16502.5 LOAD: AVG 0.300352 MAX 0.326687 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16502.5 LOAD: AVG 0.300352 MAX 0.316592 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16502.5 LDB: =============== DONE WITH MIGRATION ================ 16502.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44411500 242.828 64.8977 91.1886 64.8977 -370.645 160.766 91.1886 160.766 -178.381 GPRESSURE: 44411500 235.159 242.131 77.2461 88.0993 -258.409 158.448 65.7478 59.444 -291.494 PRESSAVG: 44411500 -40.8588 -25.8214 33.2892 -25.8214 31.5605 2.19643 33.2892 2.19643 17.3092 GPRESSAVG: 44411500 -41.4725 -24.754 34.0554 -26.6073 29.387 3.07517 35.3589 -0.0223299 18.7598 TIMING: 44411500 CPU: 16503.6, 0.00847318/step Wall: 16503.6, 0.00847318/step, 13.1534 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44411500 1894.9091 10399.7093 6928.5464 87.1209 -67683.8473 -710.4705 0.0000 0.0000 22138.5484 -26945.4838 312.8993 -49084.0322 -26772.4232 311.5459 -102.0658 -104.9148 311525.7138 2.6703 2.2247 PRESSURE: 44412000 -317.66 -156.606 113.51 -156.606 -212.105 464.634 113.51 464.634 347.592 GPRESSURE: 44412000 -334.944 -108.585 116.913 -183.389 -109.781 320.383 257.222 497.881 353.917 PRESSAVG: 44412000 0.385498 32.626 37.8356 32.626 -31.5356 -68.5648 37.8356 -68.5648 18.9197 GPRESSAVG: 44412000 -0.202432 31.5706 35.5754 34.8652 -34.1027 -68.631 36.7385 -66.1991 19.5423 TIMING: 44412000 CPU: 16507.8, 0.0084127/step Wall: 16507.8, 0.00841269/step, 13.0584 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44412000 1878.7628 10451.9558 6960.6737 79.2411 -68027.2594 -571.5156 0.0000 0.0000 22026.3826 -27201.7590 311.3140 -49228.1415 -27025.6189 312.0022 -60.7243 -30.2694 310529.2056 -4.0768 -4.9209 PRESSURE: 44412500 -148.143 162.477 -99.741 162.477 96.7372 189.678 -99.741 189.678 -146.847 GPRESSURE: 44412500 -38.4942 -14.2333 -100.404 55.018 97.5544 171.616 -239.442 194.114 -228.331 PRESSAVG: 44412500 60.6708 55.1596 17.8647 55.1596 -90.3884 9.29511 17.8647 9.29511 19.585 GPRESSAVG: 44412500 57.8807 54.0673 18.7507 55.4697 -90.2819 11.99 16.9413 10.1708 19.4031 TIMING: 44412500 CPU: 16512, 0.00838652/step Wall: 16512, 0.00838652/step, 13.0166 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44412500 1886.6412 10359.0241 6888.7154 92.0793 -67965.0988 -590.1797 0.0000 0.0000 22173.5051 -27155.3135 313.3934 -49328.8185 -26971.0981 310.2114 -66.0843 -56.4235 310542.9844 -3.3775 -4.3327 LDB: ============= START OF LOAD BALANCING ============== 16515.6 LDB: ============== END OF LOAD BALANCING =============== 16515.6 LDB: =============== DONE WITH MIGRATION ================ 16515.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16516 LDB: Largest compute 130 load 0.045706 is 15.2% of average load 0.300691 LDB: Average compute 0.010250 is 3.4% of average load 0.300691 LDB: TIME 16516 LOAD: AVG 0.300691 MAX 0.324707 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16516 LOAD: AVG 0.300691 MAX 0.324707 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16516 LOAD: AVG 0.300691 MAX 0.317141 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16516 LDB: =============== DONE WITH MIGRATION ================ 16516 Info: useSync: 1 useProxySync: 0 PRESSURE: 44413000 -468.234 202.142 -36.8823 202.142 -217.956 148.886 -36.8823 148.886 -113.917 GPRESSURE: 44413000 -240.306 277.289 10.3987 94.5865 -246.943 -62.7852 -163.834 282.522 -217.62 PRESSAVG: 44413000 82.3266 -3.73186 -15.0021 -3.73186 -72.5963 -69.1018 -15.0021 -69.1018 5.15082 GPRESSAVG: 44413000 84.5644 -2.59405 -13.7549 -2.83763 -72.6636 -70.302 -14.748 -68.8332 7.87696 TIMING: 44413000 CPU: 16516.2, 0.00846557/step Wall: 16516.2, 0.00846557/step, 13.1381 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44413000 1878.1184 10428.2471 6908.4997 91.2941 -67795.9837 -726.9032 0.0000 0.0000 22129.0498 -27087.6778 312.7651 -49216.7276 -26921.2746 311.6639 -266.7024 -234.9563 309767.2666 4.9604 6.5926 PRESSURE: 44413500 318.171 -317.001 105.724 -317.001 -158.929 -173.879 105.724 -173.879 -210.381 GPRESSURE: 44413500 284.32 -298.246 122.518 -424.525 -50.7787 -207.7 118.343 -67.7271 -279.912 PRESSAVG: 44413500 59.292 -32.9264 33.3665 -32.9264 -64.9585 41.3929 33.3665 41.3929 49.1041 GPRESSAVG: 44413500 60.1462 -30.4871 30.1141 -32.1538 -66.2329 41.4633 33.9142 42.8597 49.0212 TIMING: 44413500 CPU: 16520.4, 0.00842651/step Wall: 16520.4, 0.00842651/step, 13.0763 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44413500 1843.7004 10364.2545 6884.7509 91.6528 -67731.9842 -846.2571 0.0000 0.0000 22062.3457 -27331.5370 311.8223 -49393.8827 -27153.1659 310.9966 -17.0463 -15.4570 309567.2709 14.4792 14.3115 PRESSURE: 44414000 -254.942 -146.79 398.293 -146.79 -19.7514 130.296 398.293 130.296 109.207 GPRESSURE: 44414000 -219.457 -186.251 229.87 -90.6656 118.604 33.328 271.028 283.377 -44.2877 PRESSAVG: 44414000 101.754 19.2974 37.4545 19.2974 -126.666 -7.03902 37.4545 -7.03902 -1.74288 GPRESSAVG: 44414000 102.77 17.212 37.5314 19.3872 -126.841 -8.30086 36.9702 -7.89892 -1.72031 TIMING: 44414000 CPU: 16524.7, 0.00848705/step Wall: 16524.7, 0.00848704/step, 13.1691 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44414000 1853.0798 10372.8231 6833.4928 87.6305 -67849.6925 -665.4792 0.0000 0.0000 21955.3766 -27412.7688 310.3104 -49368.1454 -27241.5214 310.1193 -55.1621 -48.3804 309892.9374 -8.8850 -8.5972 LDB: ============= START OF LOAD BALANCING ============== 16529.2 LDB: ============== END OF LOAD BALANCING =============== 16529.2 LDB: =============== DONE WITH MIGRATION ================ 16529.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16529.5 LDB: Largest compute 130 load 0.044503 is 14.9% of average load 0.299611 LDB: Average compute 0.010293 is 3.4% of average load 0.299611 LDB: TIME 16529.5 LOAD: AVG 0.299611 MAX 0.322577 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16529.5 LOAD: AVG 0.299611 MAX 0.322577 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16529.5 LOAD: AVG 0.299611 MAX 0.316075 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16529.5 LDB: =============== DONE WITH MIGRATION ================ 16529.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44414500 41.7669 103.732 -133.493 103.732 -427.906 -71.781 -133.493 -71.781 -149.379 GPRESSURE: 44414500 -101.458 24.2155 -327.598 66.936 -399.306 -25.5051 -185.479 -256.625 -2.84639 PRESSAVG: 44414500 64.466 -4.35069 63.3913 -4.35069 -75.6741 4.68722 63.3913 4.68722 16.5139 GPRESSAVG: 44414500 63.556 -2.84876 63.1648 -6.17232 -75.6182 5.91422 63.3879 4.75917 18.6393 TIMING: 44414500 CPU: 16528.9, 0.00846078/step Wall: 16528.9, 0.00846078/step, 13.1271 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44414500 1876.2588 10246.0765 6916.8142 88.8541 -67922.4996 -598.7349 0.0000 0.0000 21998.4515 -27394.7794 310.9192 -49393.2309 -27215.7577 310.5121 -178.5058 -167.8702 309897.9771 1.7686 2.1924 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 -255.262 -77.7797 343.272 -77.7797 -132.677 -116.674 343.272 -116.674 403.764 GPRESSURE: 44415000 -247.133 -40.9815 233.505 -134.026 50.2702 -265.11 371.841 108.619 287.947 PRESSAVG: 44415000 40.6378 12.1427 64.3985 12.1427 -46.1255 62.1153 64.3985 62.1153 13.3295 GPRESSAVG: 44415000 41.752 11.3788 63.0219 14.0352 -45.8601 61.4322 63.9238 62.7548 14.4669 TIMING: 44415000 CPU: 16533.1, 0.00849591/step Wall: 16533.1, 0.00849591/step, 13.1805 hours remaining, 3856.847656 MB of memory 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 1831.8187 10305.7503 6893.1208 81.7051 -67824.0602 -583.8834 0.0000 0.0000 21852.5577 -27442.9910 308.8572 -49295.5487 -27276.0138 310.0821 5.2748 30.3613 311359.3451 2.6139 3.4529 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44415000 PRESSURE: 44415500 716.215 -420.091 332.571 -420.091 356.832 -331.966 332.571 -331.966 -377.275 GPRESSURE: 44415500 543.806 -307.214 450.712 -301.073 428.362 -298.946 181.174 -330.661 -337.007 PRESSAVG: 44415500 58.2605 -23.4458 -44.7352 -23.4458 -88.8685 48.7643 -44.7352 48.7643 15.0445 GPRESSAVG: 44415500 57.6396 -22.8312 -43.0169 -22.3478 -89.3069 51.3964 -46.6593 47.714 14.7751 TIMING: 44415500 CPU: 16537.4, 0.00848674/step Wall: 16537.4, 0.00848674/step, 13.165 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44415500 1835.5099 10377.4027 6897.4179 69.4981 -67413.0399 -873.1276 0.0000 0.0000 22090.4759 -27015.8630 312.2199 -49106.3388 -26830.1117 310.0529 231.9241 211.7204 310850.0805 -5.1878 -5.6308 LDB: ============= START OF LOAD BALANCING ============== 16542.7 LDB: ============== END OF LOAD BALANCING =============== 16542.7 LDB: =============== DONE WITH MIGRATION ================ 16542.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16543.1 LDB: Largest compute 2970 load 0.041196 is 13.8% of average load 0.299562 LDB: Average compute 0.010243 is 3.4% of average load 0.299562 LDB: TIME 16543.1 LOAD: AVG 0.299562 MAX 0.319196 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16543.1 LOAD: AVG 0.299562 MAX 0.319196 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16543.1 LOAD: AVG 0.299562 MAX 0.31518 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16543.1 LDB: =============== DONE WITH MIGRATION ================ 16543.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44416000 177.23 281.023 -206.92 281.023 176.535 213.846 -206.92 213.846 -385.697 GPRESSURE: 44416000 353.571 47.6491 -182.437 281.891 136.857 150.66 -20.9853 298.355 -487.51 PRESSAVG: 44416000 73.7014 -24.3942 21.5634 -24.3942 -7.69672 -70.0278 21.5634 -70.0278 29.598 GPRESSAVG: 44416000 74.5545 -22.8546 20.4013 -26.3814 -8.65503 -70.601 20.3968 -68.223 28.961 TIMING: 44416000 CPU: 16541.6, 0.00844575/step Wall: 16541.6, 0.00844575/step, 13.1003 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44416000 1852.6913 10349.2271 6887.0443 91.7192 -67576.6208 -830.6128 0.0000 0.0000 21955.1683 -27271.3835 310.3075 -49226.5518 -27095.5379 312.2988 -10.6437 0.9731 310429.4793 31.8676 31.6201 PRESSURE: 44416500 -732.331 -20.8686 -79.147 -20.8686 -534.998 7.65777 -79.147 7.65777 -25.6981 GPRESSURE: 44416500 -951.895 -100.147 -8.01368 -56.816 -279.646 -0.523854 -126.843 -96.1377 -39.3413 PRESSAVG: 44416500 -23.3557 -29.8406 -13.2932 -29.8406 -41.3557 -7.64776 -13.2932 -7.64776 -15.1545 GPRESSAVG: 44416500 -24.4392 -31.7086 -13.2549 -30.7679 -39.1695 -7.53232 -13.8561 -9.23907 -15.0899 TIMING: 44416500 CPU: 16545.8, 0.00844855/step Wall: 16545.8, 0.00844854/step, 13.1035 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44416500 1833.3138 10418.2991 6827.6297 88.6587 -67778.4395 -777.8977 0.0000 0.0000 21858.2260 -27530.2099 308.9373 -49388.4359 -27354.0675 310.3686 -431.0093 -423.6273 310476.2051 -26.6219 -26.2329 PRESSURE: 44417000 114.269 245.097 97.8628 245.097 -272.76 -298.168 97.8628 -298.168 -400.16 GPRESSURE: 44417000 148.404 77.5107 61.5147 159.715 -95.0996 -382.005 -50.7415 -313.92 -535.757 PRESSAVG: 44417000 37.0971 -24.8166 11.9149 -24.8166 -66.0117 -62.0404 11.9149 -62.0404 0.686101 GPRESSAVG: 44417000 36.1939 -25.665 11.2067 -25.0664 -67.1974 -63.881 11.9538 -62.6256 2.98098 TIMING: 44417000 CPU: 16550.1, 0.00845355/step Wall: 16550.1, 0.00845355/step, 13.11 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44417000 1814.0530 10398.3721 6826.3705 93.1339 -68033.8632 -597.5531 0.0000 0.0000 21890.6721 -27608.8148 309.3959 -49499.4869 -27442.4844 309.9740 -186.2169 -160.8173 310675.6497 -9.4095 -9.3409 PRESSURE: 44417500 -4.88002 -45.2612 -342.004 -45.2612 15.3213 -150.856 -342.004 -150.856 619.171 GPRESSURE: 44417500 -148.487 44.5079 -297.762 -199.69 28.6715 -76.9986 -254.23 -9.50925 674.707 PRESSAVG: 44417500 14.0525 -20.5961 70.801 -20.5961 41.3462 -76.5026 70.801 -76.5026 -24.2395 GPRESSAVG: 44417500 15.5336 -19.3542 72.2356 -19.7007 42.3365 -73.3938 70.2134 -74.8988 -25.6012 TIMING: 44417500 CPU: 16554.3, 0.00847325/step Wall: 16554.3, 0.00847325/step, 13.1394 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44417500 1859.5112 10254.7026 6859.9666 85.0144 -67977.1467 -653.0879 0.0000 0.0000 21833.5963 -27737.4434 308.5892 -49571.0398 -27570.4529 308.9356 209.8707 184.9641 309660.5837 10.3864 10.7563 LDB: ============= START OF LOAD BALANCING ============== 16556.3 LDB: ============== END OF LOAD BALANCING =============== 16556.3 LDB: =============== DONE WITH MIGRATION ================ 16556.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16556.6 LDB: Largest compute 2970 load 0.042283 is 14.1% of average load 0.300250 LDB: Average compute 0.010267 is 3.4% of average load 0.300250 LDB: TIME 16556.6 LOAD: AVG 0.30025 MAX 0.327301 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16556.6 LOAD: AVG 0.30025 MAX 0.327301 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16556.6 LOAD: AVG 0.30025 MAX 0.316342 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16556.6 LDB: =============== DONE WITH MIGRATION ================ 16556.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44418000 -604.392 172.883 -41.4333 172.883 -679.691 -113.224 -41.4333 -113.224 -149.381 GPRESSURE: 44418000 -649.476 252.605 -57.3666 -62.7454 -606.234 109.331 27.9451 -134.782 -121.221 PRESSAVG: 44418000 -9.45381 -32.7272 34.364 -32.7272 39.8356 16.646 34.364 16.646 -19.3218 GPRESSAVG: 44418000 -9.93484 -33.59 34.0559 -33.186 38.9422 17.9981 35.7244 18.992 -18.0885 TIMING: 44418000 CPU: 16558.5, 0.00848379/step Wall: 16558.5, 0.00848379/step, 13.1546 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44418000 1831.5445 10442.6368 6850.2274 79.9874 -67840.0003 -765.4394 0.0000 0.0000 21777.6590 -27623.3847 307.7986 -49401.0437 -27459.4141 309.4383 -477.8216 -458.9769 309986.8640 3.6867 3.6396 PRESSURE: 44418500 362.269 -294.906 -13.0248 -294.906 -157.495 186.562 -13.0248 186.562 712.592 GPRESSURE: 44418500 406.842 -174.834 -43.1325 -348.785 -74.8314 219.149 -82.3378 3.17295 611.749 PRESSAVG: 44418500 16.0772 11.3412 26.1794 11.3412 -22.8118 -99.6535 26.1794 -99.6535 -11.8088 GPRESSAVG: 44418500 15.4045 10.1996 25.2305 12.209 -24.0942 -99.9745 24.5195 -97.7495 -11.8318 TIMING: 44418500 CPU: 16562.8, 0.00845906/step Wall: 16562.8, 0.00845906/step, 13.1151 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44418500 1832.3121 10251.8975 6847.6980 77.4756 -67734.5639 -779.6646 0.0000 0.0000 21979.1003 -27525.7451 310.6457 -49504.8453 -27364.6514 309.2419 305.7885 314.5865 309762.3476 -6.1811 -6.8405 PRESSURE: 44419000 110.95 -468.221 15.2826 -468.221 219.749 10.9173 15.2826 10.9173 375.197 GPRESSURE: 44419000 213.13 -543.351 78.5343 -547.438 190.388 288.526 -143.54 -99.7876 413.235 PRESSAVG: 44419000 4.36547 -42.6957 -10.59 -42.6957 1.00131 18.8004 -10.59 18.8004 4.78196 GPRESSAVG: 44419000 4.47702 -42.7482 -7.85773 -44.6315 0.971657 18.6674 -9.5997 18.4938 5.52588 TIMING: 44419000 CPU: 16567, 0.00845639/step Wall: 16567, 0.00845639/step, 13.1098 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44419000 1881.0322 10370.5231 6910.7601 71.1121 -68001.9669 -517.2280 0.0000 0.0000 21942.4922 -27343.2752 310.1283 -49285.7674 -27168.2905 309.9720 235.2989 272.2509 309946.9683 3.3829 3.6582 LDB: ============= START OF LOAD BALANCING ============== 16569.8 LDB: ============== END OF LOAD BALANCING =============== 16569.8 LDB: =============== DONE WITH MIGRATION ================ 16569.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16570.2 LDB: Largest compute 130 load 0.044189 is 14.7% of average load 0.299601 LDB: Average compute 0.010243 is 3.4% of average load 0.299601 LDB: TIME 16570.2 LOAD: AVG 0.299601 MAX 0.321657 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16570.2 LOAD: AVG 0.299601 MAX 0.321657 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16570.2 LOAD: AVG 0.299601 MAX 0.315722 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16570.2 LDB: =============== DONE WITH MIGRATION ================ 16570.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44419500 -6.27253 -70.4642 119.176 -70.4642 123.977 -372.185 119.176 -372.185 -611.442 GPRESSURE: 44419500 94.3155 -44.1451 157.159 -6.19042 76.9247 -255.985 55.5832 -357.948 -562.346 PRESSAVG: 44419500 14.9573 -107.71 -32.3781 -107.71 -40.4566 -68.5108 -32.3781 -68.5108 -3.04176 GPRESSAVG: 44419500 15.6103 -107.511 -33.874 -105.935 -42.3788 -71.1753 -31.8503 -69.4834 -2.83095 TIMING: 44419500 CPU: 16571.2, 0.00847782/step Wall: 16571.2, 0.00847782/step, 13.1418 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44419500 1910.2560 10463.3324 6854.5807 86.9993 -67613.6165 -819.5003 0.0000 0.0000 21823.1073 -27294.8412 308.4410 -49117.9485 -27131.1850 310.5602 -164.5793 -130.3686 310436.3816 -9.5137 -9.8665 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 28.6771 -75.0596 -183.748 -75.0596 391.783 -164.264 -183.748 -164.264 131.101 GPRESSURE: 44420000 9.37915 19.4356 -135.059 374.275 394.387 -41.0991 20.1286 -204.815 204.389 PRESSAVG: 44420000 66.678 -46.3099 -45.287 -46.3099 -35.3286 -36.5073 -45.287 -36.5073 -3.32746 GPRESSAVG: 44420000 67.1739 -47.7555 -45.1561 -47.1915 -35.9581 -35.3814 -43.8754 -36.0671 -2.20837 TIMING: 44420000 CPU: 16575.6, 0.00881251/step Wall: 16575.6, 0.00881251/step, 13.6594 hours remaining, 3856.847656 MB of memory 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 1870.7320 10394.7507 6855.9338 81.8575 -67800.3412 -643.3963 0.0000 0.0000 21965.6647 -27274.7989 310.4558 -49240.4635 -27097.0049 310.8972 183.8538 202.7185 310285.1294 9.3406 9.6691 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44420000 PRESSURE: 44420500 -314.111 -323.042 -167.812 -323.042 -651.893 -227.868 -167.812 -227.868 -449.03 GPRESSURE: 44420500 -514.372 -21.5255 -322.421 -396.346 -624.662 -213.126 -239.124 -171.677 -246.046 PRESSAVG: 44420500 30.488 -45.5903 26.4833 -45.5903 3.67673 4.30374 26.4833 4.30374 19.7152 GPRESSAVG: 44420500 29.6195 -45.3117 25.7483 -45.6856 4.90478 4.18627 24.5479 3.37722 19.5198 TIMING: 44420500 CPU: 16579.8, 0.00837945/step Wall: 16579.8, 0.00837945/step, 12.987 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44420500 1860.4646 10356.6063 6847.5395 80.0078 -67865.2269 -624.4953 0.0000 0.0000 22035.8582 -27309.2459 311.4479 -49345.1041 -27135.0142 310.7609 -471.6780 -461.6930 311042.6126 17.9600 18.0147 LDB: ============= START OF LOAD BALANCING ============== 16583.5 LDB: ============== END OF LOAD BALANCING =============== 16583.5 LDB: =============== DONE WITH MIGRATION ================ 16583.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16583.8 LDB: Largest compute 2970 load 0.043683 is 14.5% of average load 0.300653 LDB: Average compute 0.010256 is 3.4% of average load 0.300653 LDB: TIME 16583.8 LOAD: AVG 0.300653 MAX 0.318984 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16583.8 LOAD: AVG 0.300653 MAX 0.318984 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16583.8 LOAD: AVG 0.300653 MAX 0.316811 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16583.8 LDB: =============== DONE WITH MIGRATION ================ 16583.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44421000 -721.37 -96.6818 -113.399 -96.6818 119.443 170.717 -113.399 170.717 -333.525 GPRESSURE: 44421000 -656.366 -11.4544 -170.809 -290.011 69.9392 90.4125 -42.9145 206.577 -357.089 PRESSAVG: 44421000 -22.0409 -10.6481 -1.72492 -10.6481 15.3009 39.6315 -1.72492 39.6315 9.75831 GPRESSAVG: 44421000 -21.3368 -12.5958 -0.677016 -10.0026 14.5323 36.7243 -4.00464 39.6883 9.87925 TIMING: 44421000 CPU: 16584, 0.00843316/step Wall: 16584, 0.00843315/step, 13.069 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44421000 1826.6735 10249.4174 6823.1408 88.4517 -68064.6648 -485.8438 0.0000 0.0000 21901.4021 -27661.4233 309.5476 -49562.8253 -27479.3424 309.5300 -311.8172 -314.5053 312319.0510 1.0061 1.0249 PRESSURE: 44421500 260.367 -131.167 -103.554 -131.167 276.08 -164.582 -103.554 -164.582 332.119 GPRESSURE: 44421500 381.188 -153.78 -69.5968 -270.073 270.849 -35.8418 -57.7447 -86.7379 235.881 PRESSAVG: 44421500 -63.888 -14.8204 1.21532 -14.8204 46.5513 -14.9026 1.21532 -14.9026 -7.71478 GPRESSAVG: 44421500 -62.881 -14.3076 1.55197 -16.8932 46.8375 -14.0072 0.238921 -16.5749 -9.43688 TIMING: 44421500 CPU: 16588.3, 0.00844826/step Wall: 16588.3, 0.00844826/step, 13.0913 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44421500 1829.9650 10319.9753 6839.5258 77.2652 -67904.9604 -583.1486 0.0000 0.0000 21860.2552 -27561.1225 308.9660 -49421.3777 -27386.6491 309.1200 289.5220 295.9727 309912.4209 -8.3505 -8.4935 PRESSURE: 44422000 70.6077 -392.081 236.089 -392.081 -35.5021 -84.0329 236.089 -84.0329 128.61 GPRESSURE: 44422000 146.118 -168.466 276.392 -289.314 37.3372 3.06 -0.0859655 -35.5272 65.026 PRESSAVG: 44422000 -9.43128 2.50707 36.4419 2.50707 23.2235 -40.0585 36.4419 -40.0585 2.1574 GPRESSAVG: 44422000 -8.40998 0.583092 35.9103 2.74239 23.9586 -38.5597 35.1212 -41.3735 2.83255 TIMING: 44422000 CPU: 16592.5, 0.00842786/step Wall: 16592.5, 0.00842786/step, 13.0585 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44422000 1832.4466 10358.5409 6860.0796 81.1343 -68001.9264 -614.6682 0.0000 0.0000 21920.8584 -27563.5346 309.8226 -49484.3931 -27395.2078 308.9314 54.5718 82.8272 310175.6742 5.3165 6.1271 LDB: ============= START OF LOAD BALANCING ============== 16597 LDB: ============== END OF LOAD BALANCING =============== 16597 LDB: =============== DONE WITH MIGRATION ================ 16597 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16597.3 LDB: Largest compute 2970 load 0.045232 is 15.1% of average load 0.300469 LDB: Average compute 0.010258 is 3.4% of average load 0.300469 LDB: TIME 16597.3 LOAD: AVG 0.300469 MAX 0.318422 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16597.3 LOAD: AVG 0.300469 MAX 0.318422 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16597.3 LOAD: AVG 0.300469 MAX 0.316994 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16597.3 LDB: =============== DONE WITH MIGRATION ================ 16597.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44422500 734.982 305.635 41.9358 305.635 323.205 359.77 41.9358 359.77 618.436 GPRESSURE: 44422500 793.043 115.275 -96.0423 365.949 430.055 233.55 8.94767 349.39 454.22 PRESSAVG: 44422500 -43.6028 -13.1834 -1.47147 -13.1834 2.08351 -50.3052 -1.47147 -50.3052 4.38194 GPRESSAVG: 44422500 -43.9806 -9.84046 -1.83582 -14.0819 1.41244 -54.1021 -3.26521 -50.3281 7.43166 TIMING: 44422500 CPU: 16596.7, 0.00845126/step Wall: 16596.7, 0.00845126/step, 13.0936 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44422500 1843.5896 10297.8943 6845.6706 82.5728 -67998.6929 -570.8832 0.0000 0.0000 22019.4831 -27480.3658 311.2165 -49499.8489 -27302.6491 309.4308 558.8744 559.1061 310462.7865 -12.3791 -11.7122 PRESSURE: 44423000 46.0223 -195.038 -89.4308 -195.038 -334.208 311.572 -89.4308 311.572 42.035 GPRESSURE: 44423000 131.353 -169.144 -12.5464 -20.9752 -361.424 295.455 -6.68066 240.655 134.807 PRESSAVG: 44423000 60.27 2.22416 4.80209 2.22416 -32.6043 29.7255 4.80209 29.7255 -4.45193 GPRESSAVG: 44423000 60.1559 2.29386 5.96275 2.29743 -32.0479 31.1287 4.9812 28.2246 -4.36034 TIMING: 44423000 CPU: 16600.9, 0.00844938/step Wall: 16600.9, 0.00844938/step, 13.0895 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44423000 1859.6481 10224.8545 6844.8580 87.5905 -68020.7146 -508.8195 0.0000 0.0000 21893.3573 -27619.2256 309.4339 -49512.5829 -27447.2525 308.9759 -82.0504 -31.7547 311072.2244 7.7379 7.9159 PRESSURE: 44423500 -190.37 -72.4001 256.454 -72.4001 503.995 193.85 256.454 193.85 147.103 GPRESSURE: 44423500 -20.7507 -144.186 150.95 -83.113 529.594 72.1426 233.166 139.297 34.5818 PRESSAVG: 44423500 43.9709 53.794 37.5409 53.794 -52.0209 59.6291 37.5409 59.6291 27.0401 GPRESSAVG: 44423500 41.6 53.6794 39.0356 52.6849 -52.61 59.9229 37.1616 58.1629 26.0417 TIMING: 44423500 CPU: 16605.2, 0.00846657/step Wall: 16605.2, 0.00846657/step, 13.115 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44423500 1836.6396 10223.6707 6880.3039 89.2380 -67743.5658 -519.3458 0.0000 0.0000 21858.8277 -27374.2317 308.9458 -49233.0595 -27198.8158 309.7123 153.5762 181.1418 311601.7807 6.3300 5.0106 LDB: ============= START OF LOAD BALANCING ============== 16610.5 LDB: ============== END OF LOAD BALANCING =============== 16610.5 LDB: =============== DONE WITH MIGRATION ================ 16610.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16610.8 LDB: Largest compute 2942 load 0.041354 is 13.8% of average load 0.298688 LDB: Average compute 0.010225 is 3.4% of average load 0.298688 LDB: TIME 16610.8 LOAD: AVG 0.298688 MAX 0.325977 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16610.8 LOAD: AVG 0.298688 MAX 0.325977 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16610.8 LOAD: AVG 0.298688 MAX 0.314936 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16610.8 LDB: =============== DONE WITH MIGRATION ================ 16610.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44424000 239.938 -189.772 8.7998 -189.772 -756.243 155.235 8.7998 155.235 112.417 GPRESSURE: 44424000 45.8282 -284.426 99.375 -287.92 -525.357 205.756 230.113 247.024 138.751 PRESSAVG: 44424000 2.04987 26.8478 -1.34692 26.8478 -18.7145 -12.0468 -1.34692 -12.0468 10.3679 GPRESSAVG: 44424000 0.389449 25.5247 -1.60451 26.3043 -19.6323 -11.3073 -0.991185 -12.5426 10.4096 TIMING: 44424000 CPU: 16609.4, 0.00843883/step Wall: 16609.4, 0.00843883/step, 13.0708 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44424000 1811.8060 10371.1014 6872.7228 92.4858 -67745.2632 -666.9705 0.0000 0.0000 21923.4994 -27340.6183 309.8599 -49264.1177 -27172.1679 309.1912 -134.6292 -113.5928 311292.3698 -2.0989 -2.9444 PRESSURE: 44424500 58.9819 115.967 317.942 115.967 395.446 112.8 317.942 112.8 351.318 GPRESSURE: 44424500 245.084 275.941 466.993 135.178 339.389 -46.7306 125.076 153.803 226.277 PRESSAVG: 44424500 20.6169 10.5605 16.8737 10.5605 -68.6513 -7.50148 16.8737 -7.50148 0.986685 GPRESSAVG: 44424500 22.76 11.9299 15.7326 8.14379 -69.4216 -9.95746 17.0763 -8.88662 0.394879 TIMING: 44424500 CPU: 16613.6, 0.00843308/step Wall: 16613.6, 0.00843308/step, 13.0607 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44424500 1859.6459 10462.2906 6865.5922 81.7136 -67871.5262 -673.9846 0.0000 0.0000 21956.5987 -27319.6698 310.3277 -49276.2686 -27147.3068 309.4433 268.5817 270.2500 309830.8115 -15.6826 -15.4222 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 -66.4546 125.026 -82.5762 125.026 348.26 -110.956 -82.5762 -110.956 -288.016 GPRESSURE: 44425000 159.248 14.7223 -157.557 43.2152 224.319 -187.132 -141.1 -83.7848 -348.93 PRESSAVG: 44425000 68.411 13.4118 29.7036 13.4118 -43.5023 -6.52053 29.7036 -6.52053 -15.6294 GPRESSAVG: 44425000 66.8527 11.1205 28.0316 14.8955 -42.6868 -6.17353 26.4867 -5.243 -16.4285 TIMING: 44425000 CPU: 16617.9, 0.00849855/step Wall: 16617.9, 0.00849855/step, 13.161 hours remaining, 3856.847656 MB of memory 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 1889.3302 10364.3659 6883.2068 97.3500 -68028.6169 -378.4051 0.0000 0.0000 21940.6527 -27232.1164 310.1023 -49172.7691 -27060.3337 309.9380 -2.0701 11.5455 311438.3447 3.0931 2.5791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44425000 PRESSURE: 44425500 -58.8658 -60.952 144.738 -60.952 -373.365 -48.2813 144.738 -48.2813 57.5886 GPRESSURE: 44425500 -124.464 55.1942 120.985 8.73446 -446.372 -39.5926 191.272 -198.844 239.601 PRESSAVG: 44425500 -27.2769 -0.247285 -3.31801 -0.247285 -27.168 -18.9242 -3.31801 -18.9242 -2.49198 GPRESSAVG: 44425500 -28.298 2.94738 -3.15945 -2.51888 -27.8568 -18.5994 -5.43784 -19.8566 -0.439278 TIMING: 44425500 CPU: 16622.1, 0.00849485/step Wall: 16622.1, 0.00849484/step, 13.154 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44425500 1861.3583 10307.9535 6916.5885 83.5888 -67902.8861 -578.9398 0.0000 0.0000 21986.1448 -27326.1919 310.7453 -49312.3367 -27164.9452 310.2942 -124.8809 -110.4119 312704.8230 -18.9790 -18.8647 LDB: ============= START OF LOAD BALANCING ============== 16624.1 LDB: ============== END OF LOAD BALANCING =============== 16624.1 LDB: =============== DONE WITH MIGRATION ================ 16624.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16624.4 LDB: Largest compute 2961 load 0.041237 is 13.8% of average load 0.299262 LDB: Average compute 0.010222 is 3.4% of average load 0.299262 LDB: TIME 16624.4 LOAD: AVG 0.299262 MAX 0.322674 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16624.4 LOAD: AVG 0.299262 MAX 0.322674 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16624.4 LOAD: AVG 0.299262 MAX 0.315651 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16624.4 LDB: =============== DONE WITH MIGRATION ================ 16624.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44426000 350.939 -42.7864 -117.877 -42.7864 -60.0864 41.4772 -117.877 41.4772 507.174 GPRESSURE: 44426000 315.358 -110.919 3.71991 -86.7807 -56.1372 3.18739 132.368 294.025 551.014 PRESSAVG: 44426000 41.7289 36.6114 57.9937 36.6114 -15.6037 31.7443 57.9937 31.7443 -14.8979 GPRESSAVG: 44426000 42.1034 36.7275 59.5092 36.4894 -17.0998 31.389 60.198 33.6178 -16.1591 TIMING: 44426000 CPU: 16626.3, 0.00847716/step Wall: 16626.3, 0.00847716/step, 13.1255 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44426000 1886.0673 10232.6983 6883.6499 89.6085 -68073.9501 -271.6663 0.0000 0.0000 22066.7516 -27186.8408 311.8846 -49253.5924 -27012.2325 310.9209 266.0091 270.0782 311379.5233 3.7424 2.9482 PRESSURE: 44426500 -270.82 87.8032 123.534 87.8032 860.968 -23.8509 123.534 -23.8509 216.877 GPRESSURE: 44426500 -106.45 242.775 33.1196 209.478 768.478 -100.373 20.0921 -154.963 227.593 PRESSAVG: 44426500 5.31779 15.1853 -28.0561 15.1853 -24.9149 -84.67 -28.0561 -84.67 22.1225 GPRESSAVG: 44426500 5.20146 14.507 -27.6189 16.3812 -24.6949 -87.3654 -27.6745 -84.5295 21.4298 TIMING: 44426500 CPU: 16630.6, 0.00850445/step Wall: 16630.6, 0.00850445/step, 13.1665 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44426500 1875.7886 10390.1960 6875.2462 75.7335 -68154.1473 -329.3476 0.0000 0.0000 22136.4529 -27130.0778 312.8697 -49266.5306 -26955.6781 311.6708 269.0085 296.5401 310475.6692 0.8418 0.6454 PRESSURE: 44427000 -737.305 -479.949 166.589 -479.949 43.5299 115.007 166.589 115.007 83.7274 GPRESSURE: 44427000 -661.567 -402.479 163.368 -517.507 200.405 -86.707 -1.60526 199.896 -48.1214 PRESSAVG: 44427000 36.0353 8.81243 -27.4629 8.81243 -16.499 22.0234 -27.4629 22.0234 8.60155 GPRESSAVG: 44427000 34.9169 8.29129 -26.9159 7.05222 -16.7732 23.6624 -26.6817 21.977 10.0132 TIMING: 44427000 CPU: 16634.9, 0.00852656/step Wall: 16634.9, 0.00852656/step, 13.1996 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44427000 1904.3383 10520.0466 6843.0413 87.9828 -67725.0078 -747.7950 0.0000 0.0000 21961.8309 -27155.5629 310.4017 -49117.3938 -26988.1549 311.6335 -203.3494 -169.7613 310902.8301 9.3793 9.3857 LDB: ============= START OF LOAD BALANCING ============== 16637.7 LDB: ============== END OF LOAD BALANCING =============== 16637.7 LDB: =============== DONE WITH MIGRATION ================ 16637.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16638 LDB: Largest compute 3191 load 0.040089 is 13.4% of average load 0.299301 LDB: Average compute 0.010255 is 3.4% of average load 0.299301 LDB: TIME 16638 LOAD: AVG 0.299301 MAX 0.325544 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16638 LOAD: AVG 0.299301 MAX 0.325544 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16638 LOAD: AVG 0.299301 MAX 0.315283 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16638 LDB: =============== DONE WITH MIGRATION ================ 16638 Info: useSync: 1 useProxySync: 0 PRESSURE: 44427500 204.273 234.996 -93.2088 234.996 -53.4737 -74.6422 -93.2088 -74.6422 -597.526 GPRESSURE: 44427500 165.54 313.448 7.71695 155.356 -135.547 -54.9838 -245.437 -33.0847 -464.265 PRESSAVG: 44427500 -27.6195 9.59024 49.7866 9.59024 -51.2441 -15.1788 49.7866 -15.1788 -13.2329 GPRESSAVG: 44427500 -26.8118 10.2226 48.2891 8.92389 -49.9202 -15.9724 50.0936 -13.7711 -13.9467 TIMING: 44427500 CPU: 16639.1, 0.00849494/step Wall: 16639.1, 0.00849494/step, 13.1495 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44427500 1906.8768 10490.0530 6873.4275 87.5664 -67785.1298 -725.1791 0.0000 0.0000 22151.1704 -27001.2148 313.0777 -49152.3852 -26825.9792 311.5404 -148.9088 -144.7572 310618.0570 -30.6988 -30.2262 PRESSURE: 44428000 261.343 -174.938 -201.217 -174.938 517.21 63.503 -201.217 63.503 278.36 GPRESSURE: 44428000 239.02 -174.912 -326.309 -193.404 540.795 150.301 -0.275366 77.4799 276.94 PRESSAVG: 44428000 3.59178 16.7102 21.1439 16.7102 -27.6951 -37.6074 21.1439 -37.6074 -19.7225 GPRESSAVG: 44428000 5.02794 14.6854 20.2969 18.7235 -27.489 -38.0902 21.2962 -38.5823 -19.703 TIMING: 44428000 CPU: 16643.3, 0.00841216/step Wall: 16643.3, 0.00841216/step, 13.0202 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44428000 1894.4312 10441.7896 6836.2912 96.1657 -67504.7064 -725.4891 0.0000 0.0000 22095.7139 -26865.8040 312.2939 -48961.5179 -26697.2324 313.0338 352.3042 352.2517 311865.4473 -14.6086 -14.0547 PRESSURE: 44428500 -464.956 46.9395 -472.472 46.9395 102.229 -102.682 -472.472 -102.682 -226.284 GPRESSURE: 44428500 -391.505 -125.064 -487.46 -39.0597 -3.27388 -108.341 -347.561 -149.531 -89.5097 PRESSAVG: 44428500 3.78007 3.54987 38.3693 3.54987 -33.0186 31.4413 38.3693 31.4413 -20.2374 GPRESSAVG: 44428500 3.90329 4.54167 38.7771 2.27808 -30.512 32.5107 38.1673 29.4796 -19.2446 TIMING: 44428500 CPU: 16647.5, 0.00839703/step Wall: 16647.5, 0.00839703/step, 12.9956 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44428500 1851.8483 10340.8159 6896.1756 88.0943 -67630.8305 -562.6032 0.0000 0.0000 21762.9411 -27253.5585 307.5906 -49016.4996 -27084.5854 310.8626 -196.3370 -161.4297 312587.4960 -16.4920 -15.2844 LDB: ============= START OF LOAD BALANCING ============== 16651.2 LDB: ============== END OF LOAD BALANCING =============== 16651.2 LDB: =============== DONE WITH MIGRATION ================ 16651.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16651.5 LDB: Largest compute 3237 load 0.044733 is 14.9% of average load 0.299507 LDB: Average compute 0.010253 is 3.4% of average load 0.299507 LDB: TIME 16651.5 LOAD: AVG 0.299507 MAX 0.330397 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16651.5 LOAD: AVG 0.299507 MAX 0.330397 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16651.5 LOAD: AVG 0.299507 MAX 0.315825 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16651.5 LDB: =============== DONE WITH MIGRATION ================ 16651.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44429000 399.255 -124.933 -99.4942 -124.933 381.129 -10.717 -99.4942 -10.717 401.277 GPRESSURE: 44429000 507.045 -80.6083 -71.9417 -239.871 393.386 41.5319 -204.708 84.5123 404.259 PRESSAVG: 44429000 -65.2824 16.3909 49.111 16.3909 -1.67845 -36.6983 49.111 -36.6983 12.1738 GPRESSAVG: 44429000 -65.4453 19.4037 49.2228 16.1877 -3.14601 -35.4313 48.7392 -35.3704 13.3325 TIMING: 44429000 CPU: 16651.8, 0.00850482/step Wall: 16651.8, 0.00850482/step, 13.1612 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44429000 1830.5691 10310.4202 6875.4732 81.0439 -68002.3290 -288.9676 0.0000 0.0000 21961.0913 -27232.6989 310.3912 -49193.7902 -27069.4387 309.9731 393.8872 434.8965 311237.7107 -18.2624 -18.4196 PRESSURE: 44429500 17.2737 238.863 -289.478 238.863 119.399 98.722 -289.478 98.722 -70.7164 GPRESSURE: 44429500 98.3258 180.77 -534.014 64.5501 163.638 -26.0572 -147.272 -8.65354 -157.646 PRESSAVG: 44429500 84.3491 0.616553 44.9216 0.616553 -73.6834 32.1232 44.9216 32.1232 -9.33199 GPRESSAVG: 44429500 82.5562 0.885581 44.6377 -1.89981 -72.9208 31.0687 43.4808 30.2937 -9.59913 TIMING: 44429500 CPU: 16656, 0.00849845/step Wall: 16656, 0.00849845/step, 13.1502 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44429500 1927.4212 10383.5570 6890.5996 74.3345 -67901.8654 -561.0385 0.0000 0.0000 21920.6309 -27266.3607 309.8194 -49186.9915 -27087.8561 310.5267 21.9855 34.7726 310734.0381 0.4446 0.0121 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 509.128 -242.252 418.992 -242.252 93.9022 -205.635 418.992 -205.635 35.9387 GPRESSURE: 44430000 411.469 -274.929 471.782 -698.243 290.701 -297.413 413.804 -124.133 -55.1609 PRESSAVG: 44430000 -9.19451 32.6806 57.8149 32.6806 15.4701 -18.4736 57.8149 -18.4736 3.05458 GPRESSAVG: 44430000 -8.9754 31.172 55.3428 33.853 12.3113 -17.3708 57.3239 -16.356 1.5461 TIMING: 44430000 CPU: 16660.3, 0.00848159/step Wall: 16660.3, 0.00848159/step, 13.1229 hours remaining, 3856.847656 MB of memory 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 1917.1503 10227.8264 6922.6474 79.5085 -68035.8151 -396.9548 0.0000 0.0000 21921.2700 -27364.3672 309.8284 -49285.6372 -27191.1608 310.2581 212.9895 215.6699 310595.8411 3.1100 1.6273 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44430000 LDB: ============= START OF LOAD BALANCING ============== 16664.7 LDB: ============== END OF LOAD BALANCING =============== 16664.7 LDB: =============== DONE WITH MIGRATION ================ 16664.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16665.1 LDB: Largest compute 140 load 0.043561 is 14.6% of average load 0.299266 LDB: Average compute 0.010220 is 3.4% of average load 0.299266 LDB: TIME 16665.1 LOAD: AVG 0.299266 MAX 0.323878 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16665.1 LOAD: AVG 0.299266 MAX 0.323878 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16665.1 LOAD: AVG 0.299266 MAX 0.315523 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16665.1 LDB: =============== DONE WITH MIGRATION ================ 16665.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44430500 72.8895 214.725 311.072 214.725 230.224 -87.0986 311.072 -87.0986 517.964 GPRESSURE: 44430500 133.155 -79.4508 240.878 394.944 295.135 12.1237 141.742 -197.515 441.972 PRESSAVG: 44430500 67.8957 -33.9267 69.2332 -33.9267 -84.1151 24.4182 69.2332 24.4182 3.49592 GPRESSAVG: 44430500 66.8386 -33.7343 69.4166 -34.4553 -85.7787 23.7515 69.4027 26.8839 4.75018 TIMING: 44430500 CPU: 16664.5, 0.00843948/step Wall: 16664.5, 0.00843949/step, 13.0566 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44430500 1909.0123 10226.4724 6855.4722 83.7396 -67876.0729 -565.1088 0.0000 0.0000 22127.0481 -27239.4372 312.7368 -49366.4853 -27057.1282 309.7718 273.6926 290.0874 310252.2681 -4.2412 -4.7300 PRESSURE: 44431000 -28.208 -345.667 105.11 -345.667 23.1886 27.4951 105.11 27.4951 96.6534 GPRESSURE: 44431000 33.9043 -330.921 105.192 -240.238 21.8427 299.632 -100.44 99.8647 67.5995 PRESSAVG: 44431000 54.4281 26.9945 45.2501 26.9945 -54.2902 -6.75685 45.2501 -6.75685 6.928 GPRESSAVG: 44431000 53.5727 27.297 44.3422 28.7774 -54.0827 -7.49593 44.7826 -6.28858 5.84744 TIMING: 44431000 CPU: 16668.7, 0.00847834/step Wall: 16668.7, 0.00847834/step, 13.1155 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44431000 1864.5884 10218.7130 6884.8266 66.6511 -67758.0186 -794.6859 0.0000 0.0000 22183.4414 -27334.4840 313.5338 -49517.9254 -27150.0106 310.4617 30.5447 41.1155 311375.2246 2.3553 1.7792 PRESSURE: 44431500 -608.775 -64.0925 -447.741 -64.0925 -170.3 265.832 -447.741 265.832 -444.655 GPRESSURE: 44431500 -491.165 -265.594 -506.785 -54.5073 -198.541 210.507 -401.555 252.459 -421.329 PRESSAVG: 44431500 60.6252 -5.34594 17.6336 -5.34594 -37.9676 64.7758 17.6336 64.7758 39.4717 GPRESSAVG: 44431500 60.6057 -5.89524 18.4738 -4.12126 -38.1981 64.7176 18.4152 64.2992 38.2795 TIMING: 44431500 CPU: 16672.9, 0.00847687/step Wall: 16672.9, 0.00847687/step, 13.1121 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44431500 1912.0693 10295.4286 6888.8140 80.1888 -67442.2706 -913.2233 0.0000 0.0000 22105.5830 -27073.4102 312.4334 -49178.9932 -26905.6305 310.9781 -407.9103 -370.3448 311142.5783 20.7098 20.2290 LDB: ============= START OF LOAD BALANCING ============== 16678.3 LDB: ============== END OF LOAD BALANCING =============== 16678.3 LDB: =============== DONE WITH MIGRATION ================ 16678.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16678.6 LDB: Largest compute 3054 load 0.044355 is 14.8% of average load 0.299409 LDB: Average compute 0.010232 is 3.4% of average load 0.299409 LDB: TIME 16678.6 LOAD: AVG 0.299409 MAX 0.321947 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16678.6 LOAD: AVG 0.299409 MAX 0.321947 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16678.6 LOAD: AVG 0.299409 MAX 0.315717 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16678.6 LDB: =============== DONE WITH MIGRATION ================ 16678.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44432000 -463.47 70.9443 -133.254 70.9443 380.529 -50.0806 -133.254 -50.0806 92.5249 GPRESSURE: 44432000 -221.164 70.2929 -70.7057 103.742 310.736 27.1975 73.7933 -39.276 19.177 PRESSAVG: 44432000 58.6163 -0.428366 5.68924 -0.428366 -80.0414 -50.1539 5.68924 -50.1539 -17.282 GPRESSAVG: 44432000 60.0457 1.43574 5.39854 -0.289222 -82.1572 -50.5699 5.96629 -50.501 -16.5555 TIMING: 44432000 CPU: 16677.2, 0.0084516/step Wall: 16677.2, 0.0084516/step, 13.0718 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44432000 1886.0252 10404.7456 6847.8461 89.8533 -67816.5055 -711.2916 0.0000 0.0000 22047.8870 -27251.4399 311.6180 -49299.3270 -27089.7610 311.1127 3.1949 36.2495 310798.1857 -12.9024 -12.8890 PRESSURE: 44432500 -152.915 -73.441 74.5529 -73.441 -575.008 269.536 74.5529 269.536 160.991 GPRESSURE: 44432500 -133.927 -69.2044 -60.5359 18.8187 -441.271 440.16 84.8319 142.188 32.0701 PRESSAVG: 44432500 48.1986 0.414005 -26.8806 0.414005 27.8369 23.4659 -26.8806 23.4659 35.9067 GPRESSAVG: 44432500 48.3535 -3.53059 -24.2092 -1.47949 28.2648 23.6162 -27.0148 22.7271 35.368 TIMING: 44432500 CPU: 16681.4, 0.00845533/step Wall: 16681.4, 0.00845533/step, 13.0764 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44432500 1951.9807 10469.8299 6913.9316 94.2423 -67665.7518 -811.4993 0.0000 0.0000 21970.1768 -27077.0900 310.5196 -49047.2667 -26907.6177 311.0467 -188.9773 -181.0425 311074.3002 37.3140 37.3287 PRESSURE: 44433000 266.926 88.8059 -123.298 88.8059 -58.5653 -411.642 -123.298 -411.642 244.324 GPRESSURE: 44433000 160.133 11.7644 -123.229 66.3503 54.3612 -456.638 -128.52 -389.318 309.935 PRESSAVG: 44433000 92.102 35.8944 -18.6417 35.8944 -11.8592 -19.1832 -18.6417 -19.1832 12.4136 GPRESSAVG: 44433000 93.3398 36.7015 -17.7878 35.8403 -9.65712 -19.7218 -17.7003 -18.9135 13.8803 TIMING: 44433000 CPU: 16685.6, 0.00847417/step Wall: 16685.6, 0.00847417/step, 13.1044 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44433000 1917.2076 10412.4590 6917.0118 84.8800 -67609.8347 -670.8929 0.0000 0.0000 22207.2267 -26741.9426 313.8700 -48949.1694 -26566.9504 312.8412 150.8951 174.8095 312453.2015 30.8855 32.5210 PRESSURE: 44433500 -114.035 -335.348 -197.897 -335.348 -128.596 -383.876 -197.897 -383.876 -184.141 GPRESSURE: 44433500 -118.275 -228.449 -147.261 -215.459 -37.7518 -500.048 71.7978 -292.518 -155.242 PRESSAVG: 44433500 13.0576 79.7723 -16.5372 79.7723 23.0463 -80.333 -16.5372 -80.333 8.56975 GPRESSAVG: 44433500 13.9302 77.7495 -17.3839 79.6953 22.8593 -80.8506 -17.1753 -79.0033 9.56241 TIMING: 44433500 CPU: 16689.9, 0.00845739/step Wall: 16689.9, 0.00845739/step, 13.0772 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44433500 1888.4609 10285.8454 6854.7905 78.9610 -67514.5006 -747.5815 0.0000 0.0000 21966.2733 -27187.7510 310.4645 -49154.0242 -27008.1531 312.0477 -142.2574 -103.7562 312205.6309 14.8912 15.4506 LDB: ============= START OF LOAD BALANCING ============== 16691.8 LDB: ============== END OF LOAD BALANCING =============== 16691.8 LDB: =============== DONE WITH MIGRATION ================ 16691.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16692.2 LDB: Largest compute 2970 load 0.042170 is 14.1% of average load 0.298835 LDB: Average compute 0.010222 is 3.4% of average load 0.298835 LDB: TIME 16692.2 LOAD: AVG 0.298835 MAX 0.331272 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16692.2 LOAD: AVG 0.298835 MAX 0.331272 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16692.2 LOAD: AVG 0.298835 MAX 0.314899 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16692.2 LDB: =============== DONE WITH MIGRATION ================ 16692.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44434000 -24.195 228.698 -62.2234 228.698 67.6489 -128.91 -62.2234 -128.91 -499.863 GPRESSURE: 44434000 -127.708 168.265 122.082 299.214 103.298 -109.598 -111.609 -121.696 -434.175 PRESSAVG: 44434000 44.5333 40.7224 -36.1206 40.7224 -38.1384 -39.2586 -36.1206 -39.2586 -2.55925 GPRESSAVG: 44434000 44.8359 40.7957 -36.1808 41.1943 -38.0854 -39.5792 -35.4686 -40.7299 -3.15818 TIMING: 44434000 CPU: 16694.1, 0.00848249/step Wall: 16694.1, 0.00848249/step, 13.1149 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44434000 1853.7599 10394.5881 6950.0134 79.5845 -67727.9492 -760.0666 0.0000 0.0000 21790.6200 -27419.4498 307.9818 -49210.0698 -27255.8511 310.3660 -152.1362 -152.8618 312289.7825 1.2785 1.1974 PRESSURE: 44434500 -605.92 127.913 126.321 127.913 -203.958 43.8099 126.321 43.8099 -252.042 GPRESSURE: 44434500 -681.181 40.4371 204.739 118.981 -107.997 -52.1821 119.619 184.258 -211.796 PRESSAVG: 44434500 26.4915 -4.56603 -16.5409 -4.56603 -39.0036 -6.65924 -16.5409 -6.65924 7.84069 GPRESSAVG: 44434500 25.9272 -7.28628 -15.1233 -3.65538 -41.2491 -6.22236 -16.5504 -4.75862 8.49406 TIMING: 44434500 CPU: 16698.3, 0.00843698/step Wall: 16698.3, 0.00843698/step, 13.0433 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44434500 1838.4899 10373.2509 6861.7222 94.1472 -67817.4259 -697.9542 0.0000 0.0000 21806.5639 -27541.2061 308.2072 -49347.7700 -27369.3192 309.3371 -353.9734 -333.6579 311868.6532 -1.5571 -2.2759 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 47.0673 149.447 -111.681 149.447 -482.979 -450.353 -111.681 -450.353 -727.379 GPRESSURE: 44435000 140.638 292.006 -249.326 39.8462 -546.725 -207.633 -184.786 -451.171 -810.587 PRESSAVG: 44435000 7.60007 32.1878 48.2684 32.1878 -21.9174 -42.6106 48.2684 -42.6106 7.49771 GPRESSAVG: 44435000 9.27144 31.1287 46.8007 32.6705 -23.523 -43.6202 50.8263 -44.3733 5.59011 TIMING: 44435000 CPU: 16702.6, 0.00851319/step Wall: 16702.6, 0.00851319/step, 13.16 hours remaining, 3856.847656 MB of memory 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 1904.4808 10352.2637 6889.1278 84.8701 -67769.7028 -590.8834 0.0000 0.0000 21872.4562 -27257.3876 309.1385 -49129.8438 -27090.6046 309.7589 -387.7638 -405.5580 312242.7011 -2.2732 -2.8872 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44435000 LDB: ============= START OF LOAD BALANCING ============== 16705.4 LDB: ============== END OF LOAD BALANCING =============== 16705.4 LDB: =============== DONE WITH MIGRATION ================ 16705.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16705.8 LDB: Largest compute 2970 load 0.043484 is 14.5% of average load 0.299244 LDB: Average compute 0.010193 is 3.4% of average load 0.299244 LDB: TIME 16705.8 LOAD: AVG 0.299244 MAX 0.323543 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16705.8 LOAD: AVG 0.299244 MAX 0.323543 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16705.8 LOAD: AVG 0.299244 MAX 0.315623 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16705.8 LDB: =============== DONE WITH MIGRATION ================ 16705.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44435500 -277.316 -75.569 52.7605 -75.569 -744.627 66.7958 52.7605 66.7958 -151.305 GPRESSURE: 44435500 -93.8311 -40.6986 71.7325 284.95 -880.322 158.395 -57.2667 -44.6789 -146.274 PRESSAVG: 44435500 -1.76327 25.2772 48.1767 25.2772 -63.0644 -51.7726 48.1767 -51.7726 -9.72716 GPRESSAVG: 44435500 0.0710742 26.3653 47.8889 26.404 -63.619 -54.2047 47.2247 -52.9702 -9.57181 TIMING: 44435500 CPU: 16706.8, 0.00853102/step Wall: 16706.8, 0.00853102/step, 13.1864 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44435500 1785.1271 10187.6862 6907.9829 74.5072 -67661.8425 -747.8970 0.0000 0.0000 21940.6597 -27513.7763 310.1024 -49454.4360 -27341.6128 309.5753 -391.0822 -373.4758 311814.9158 -24.8516 -24.3733 PRESSURE: 44436000 283.757 -284.752 -381.156 -284.752 4.07784 -77.7537 -381.156 -77.7537 -375.84 GPRESSURE: 44436000 258.442 -388.764 -236.886 -313.187 -91.0861 -70.0272 -513.279 -2.77249 -298.75 PRESSAVG: 44436000 -16.712 50.3158 -35.6395 50.3158 -7.08239 -3.06494 -35.6395 -3.06494 -8.58372 GPRESSAVG: 44436000 -18.3499 50.7403 -35.1455 50.0374 -6.10298 -3.87273 -35.9006 -4.54942 -8.42303 TIMING: 44436000 CPU: 16711.1, 0.00846502/step Wall: 16711.1, 0.00846502/step, 13.0832 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44436000 1826.4780 10350.9698 6887.3667 92.9211 -68019.9273 -510.9974 0.0000 0.0000 21941.8046 -27431.3845 310.1186 -49373.1891 -27262.8756 309.1527 -29.3349 -43.7978 312057.7521 -10.7927 -10.9586 PRESSURE: 44436500 244.221 436.382 269.159 436.382 -98.0862 -11.3443 269.159 -11.3443 -2.77209 GPRESSURE: 44436500 362.493 762.4 328.689 411.64 -52.8929 -15.2567 26.6181 -51.4186 -75.9095 PRESSAVG: 44436500 39.0277 52.1513 12.1363 52.1513 -4.13969 29.5657 12.1363 29.5657 -16.8155 GPRESSAVG: 44436500 38.1627 53.693 11.9014 52.1845 -5.46909 28.4109 9.70704 29.2326 -16.9256 TIMING: 44436500 CPU: 16715.3, 0.00845463/step Wall: 16715.3, 0.00845463/step, 13.0659 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44436500 1838.4638 10420.0822 6908.1171 79.9633 -67674.4667 -761.3365 0.0000 0.0000 21995.9568 -27193.2200 310.8840 -49189.1768 -27029.0812 310.0531 47.7877 77.8968 311662.4515 6.0242 5.2560 LDB: ============= START OF LOAD BALANCING ============== 16719 LDB: ============== END OF LOAD BALANCING =============== 16719 LDB: =============== DONE WITH MIGRATION ================ 16719 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16719.3 LDB: Largest compute 130 load 0.043502 is 14.5% of average load 0.299439 LDB: Average compute 0.010230 is 3.4% of average load 0.299439 LDB: TIME 16719.3 LOAD: AVG 0.299439 MAX 0.323039 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16719.3 LOAD: AVG 0.299439 MAX 0.323039 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16719.3 LOAD: AVG 0.299439 MAX 0.315901 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16719.3 LDB: =============== DONE WITH MIGRATION ================ 16719.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44437000 -419.406 -7.47731 -359.081 -7.47731 21.8315 -324.402 -359.081 -324.402 -93.1255 GPRESSURE: 44437000 -340.987 -164.677 -290.28 135.12 78.0836 -291.12 -264.964 -397.529 -171.993 PRESSAVG: 44437000 60.608 63.3522 38.5009 63.3522 -2.2302 81.7965 38.5009 81.7965 6.35676 GPRESSAVG: 44437000 61.3385 61.4499 40.0085 62.4807 -2.81135 81.6677 35.14 81.1684 6.84433 TIMING: 44437000 CPU: 16719.6, 0.00851416/step Wall: 16719.6, 0.00851416/step, 13.1567 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44437000 1895.9519 10344.4809 6882.7079 73.7500 -67873.8415 -679.8074 0.0000 0.0000 21899.5874 -27457.1708 309.5219 -49356.7582 -27285.0249 309.6923 -163.5666 -144.9652 312124.0353 21.5782 21.7905 PRESSURE: 44437500 -264.807 148.897 54.0047 148.897 78.587 6.65028 54.0047 6.65028 287.051 GPRESSURE: 44437500 -112.55 54.1186 83.5825 188.502 7.21029 46.4921 48.3439 -67.7358 181.375 PRESSAVG: 44437500 10.5386 40.0908 19.7908 40.0908 -57.165 15.7775 19.7908 15.7775 18.3977 GPRESSAVG: 44437500 12.3668 39.4668 18.2972 38.8677 -57.8621 17.4071 21.8531 14.1168 18.979 TIMING: 44437500 CPU: 16723.8, 0.00842872/step Wall: 16723.8, 0.00842872/step, 13.0235 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44437500 1844.4019 10374.4754 6957.2161 100.8105 -67928.4805 -465.6905 0.0000 0.0000 21929.2400 -27188.0271 309.9410 -49117.2671 -27021.0394 310.0502 33.6103 25.3451 311853.0510 -9.4096 -8.8388 PRESSURE: 44438000 -100.611 -116.064 -522.293 -116.064 503.7 351.819 -522.293 351.819 212.012 GPRESSURE: 44438000 15.8478 -139.623 -336.644 -25.9374 294.328 249.464 -487.351 280.893 340.672 PRESSAVG: 44438000 27.4992 69.1815 36.5453 69.1815 -33.0788 32.2636 36.5453 32.2636 15.5326 GPRESSAVG: 44438000 27.566 69.2439 38.088 68.9328 -34.9385 31.1094 34.515 29.5571 15.7718 TIMING: 44438000 CPU: 16728, 0.00839401/step Wall: 16728, 0.00839401/step, 12.9687 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44438000 1882.2295 10394.1640 6866.3807 83.2387 -68085.6032 -372.9854 0.0000 0.0000 21981.7147 -27250.8609 310.6827 -49232.5756 -27083.0277 310.5805 205.0338 216.9493 311417.6926 3.3177 2.7997 LDB: ============= START OF LOAD BALANCING ============== 16732.5 LDB: ============== END OF LOAD BALANCING =============== 16732.5 LDB: =============== DONE WITH MIGRATION ================ 16732.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16732.8 LDB: Largest compute 3054 load 0.043220 is 14.5% of average load 0.299070 LDB: Average compute 0.010198 is 3.4% of average load 0.299070 LDB: TIME 16732.8 LOAD: AVG 0.29907 MAX 0.322184 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16732.8 LOAD: AVG 0.29907 MAX 0.322184 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16732.8 LOAD: AVG 0.29907 MAX 0.315232 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16732.8 LDB: =============== DONE WITH MIGRATION ================ 16732.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44438500 369.025 334.05 384.284 334.05 -82.1528 2.99839 384.284 2.99839 -13.5911 GPRESSURE: 44438500 348.861 263.32 395.997 339.887 -79.3713 -124.72 279.462 -47.3217 21.938 PRESSAVG: 44438500 5.57926 29.1004 11.1341 29.1004 -41.5938 -3.45024 11.1341 -3.45024 12.5918 GPRESSAVG: 44438500 3.65679 28.2292 10.1167 28.9351 -41.403 -4.3163 11.4095 -1.98233 13.0127 TIMING: 44438500 CPU: 16732.2, 0.00844819/step Wall: 16732.2, 0.00844819/step, 13.0513 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44438500 1850.2101 10395.4589 6858.8002 74.1927 -67931.5927 -426.2859 0.0000 0.0000 22108.0765 -27071.1402 312.4687 -49179.2167 -26883.2089 311.2471 91.0938 97.1425 313672.0727 -7.8076 -8.2445 PRESSURE: 44439000 729.216 16.0927 -161.994 16.0927 398.367 164.344 -161.994 164.344 478.233 GPRESSURE: 44439000 889.472 95.7432 -163.349 -44.8333 291.332 -25.8399 -253.155 199.617 477.841 PRESSAVG: 44439000 20.3603 71.6168 -24.0389 71.6168 -22.7399 19.7737 -24.0389 19.7737 -9.86551 GPRESSAVG: 44439000 21.2026 73.1645 -25.6433 73.2241 -21.9787 20.6635 -24.7635 18.5219 -9.13186 TIMING: 44439000 CPU: 16736.4, 0.0084281/step Wall: 16736.4, 0.0084281/step, 13.0191 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44439000 1877.6350 10350.3324 6856.2901 79.2072 -67851.1592 -470.6985 0.0000 0.0000 22043.6202 -27114.7727 311.5576 -49158.3929 -26953.9824 311.0366 535.2719 552.8820 309865.6667 -4.0817 -3.3026 PRESSURE: 44439500 -284.86 -120.039 -90.4129 -120.039 64.829 148.881 -90.4129 148.881 -282.621 GPRESSURE: 44439500 -207.055 45.3633 -22.3103 -122.838 -77.0762 196.989 -118.028 -5.20182 -250.13 PRESSAVG: 44439500 -46.6601 92.0388 43.3702 92.0388 12.2079 -11.6352 43.3702 -11.6352 -25.0191 GPRESSAVG: 44439500 -46.7419 92.5695 41.7539 92.351 12.3055 -11.7862 43.5625 -10.2753 -24.6812 TIMING: 44439500 CPU: 16740.6, 0.00842971/step Wall: 16740.6, 0.00842971/step, 13.0204 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44439500 1896.7374 10340.2799 6866.0192 81.9728 -67671.2991 -771.3697 0.0000 0.0000 21969.9859 -27287.6736 310.5169 -49257.6595 -27122.5857 310.2507 -167.5509 -178.0872 310303.9833 -19.8238 -19.7058 LDB: ============= START OF LOAD BALANCING ============== 16746 LDB: ============== END OF LOAD BALANCING =============== 16746 LDB: =============== DONE WITH MIGRATION ================ 16746 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16746.3 LDB: Largest compute 140 load 0.045341 is 15.2% of average load 0.298672 LDB: Average compute 0.010216 is 3.4% of average load 0.298672 LDB: TIME 16746.3 LOAD: AVG 0.298672 MAX 0.325475 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16746.3 LOAD: AVG 0.298672 MAX 0.325475 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16746.3 LOAD: AVG 0.298672 MAX 0.315046 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16746.3 LDB: =============== DONE WITH MIGRATION ================ 16746.3 Info: useSync: 1 useProxySync: 0 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 -285.778 11.9809 142.827 11.9809 540.934 -274.014 142.827 -274.014 -140.715 GPRESSURE: 44440000 -225.188 -6.69607 85.0471 67.7675 738.406 -166.975 -47.3519 -207.678 -310.521 PRESSAVG: 44440000 21.0552 90.7153 15.2823 90.7153 -89.8667 -50.7454 15.2823 -50.7454 20.2569 GPRESSAVG: 44440000 19.3414 90.7265 16.2343 92.2827 -88.733 -53.1835 16.5032 -50.4735 20.0223 TIMING: 44440000 CPU: 16744.9, 0.00845825/step Wall: 16744.9, 0.00845824/step, 13.0633 hours remaining, 3856.847656 MB of memory 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 1840.7327 10488.6962 6886.7200 80.5420 -67939.3284 -627.6734 0.0000 0.0000 22026.3498 -27243.9612 311.3136 -49270.3110 -27076.1749 309.9545 38.1471 67.5658 311046.6817 -16.1849 -16.4564 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44440000 PRESSURE: 44440500 299.126 166.23 -264.161 166.23 568.323 148.858 -264.161 148.858 348.601 GPRESSURE: 44440500 412.627 112.81 -78.912 99.7764 319.394 103.782 -185.065 266.102 566.077 PRESSAVG: 44440500 50.3393 88.3496 36.1598 88.3496 -40.5958 -7.95567 36.1598 -7.95567 3.68662 GPRESSAVG: 44440500 52.8602 88.695 36.7242 86.3996 -41.485 -5.92521 36.8924 -6.54373 3.48598 TIMING: 44440500 CPU: 16749.1, 0.00840065/step Wall: 16749.1, 0.00840065/step, 12.9732 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44440500 1900.1938 10389.7537 6842.6997 80.0949 -68081.1183 -344.4105 0.0000 0.0000 22027.0707 -27185.7159 311.3237 -49212.7865 -27014.1526 311.1994 405.3502 432.6994 311572.7442 4.4767 4.9537 PRESSURE: 44441000 501.568 -13.135 102.001 -13.135 337.485 -186.419 102.001 -186.419 -36.2461 GPRESSURE: 44441000 566.149 78.7133 22.5024 25.5183 367.762 -240.624 54.371 71.4554 -95.8728 PRESSAVG: 44441000 34.7672 77.5876 28.9781 77.5876 -1.69069 -68.3034 28.9781 -68.3034 -18.4864 GPRESSAVG: 44441000 34.6419 77.293 27.0153 76.168 -0.40197 -69.7015 30.6825 -70.4649 -17.5395 TIMING: 44441000 CPU: 16753.3, 0.0084634/step Wall: 16753.3, 0.00846341/step, 13.0689 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44441000 1844.5466 10306.0506 6946.3432 93.3186 -67736.2447 -611.0761 0.0000 0.0000 21969.5160 -27187.5458 310.5103 -49157.0618 -27021.4846 309.9936 267.6023 279.3458 312172.5549 4.8634 5.5668 PRESSURE: 44441500 150.961 96.6855 307.807 96.6855 -130.545 -126.922 307.807 -126.922 -323.628 GPRESSURE: 44441500 248.154 150.372 232.473 88.8674 -271.42 -153.479 264.391 -50.8727 -199.952 PRESSAVG: 44441500 18.057 62.2899 55.3853 62.2899 -33.4002 5.64299 55.3853 5.64299 18.7226 GPRESSAVG: 44441500 17.198 63.3697 56.4906 62.2246 -32.5288 6.66453 54.7282 4.70812 19.9042 TIMING: 44441500 CPU: 16757.5, 0.00843933/step Wall: 16757.5, 0.00843933/step, 13.0306 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44441500 1903.5239 10416.4652 6867.4001 78.4310 -67758.7708 -584.0683 0.0000 0.0000 21816.9912 -27260.0277 308.3545 -49077.0189 -27084.8322 309.7602 -101.0709 -74.4061 311575.3088 1.1265 1.5245 LDB: ============= START OF LOAD BALANCING ============== 16759.5 LDB: ============== END OF LOAD BALANCING =============== 16759.5 LDB: =============== DONE WITH MIGRATION ================ 16759.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16759.8 LDB: Largest compute 1480 load 0.044278 is 14.8% of average load 0.298770 LDB: Average compute 0.010216 is 3.4% of average load 0.298770 LDB: TIME 16759.8 LOAD: AVG 0.29877 MAX 0.322011 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16759.8 LOAD: AVG 0.29877 MAX 0.322011 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16759.8 LOAD: AVG 0.29877 MAX 0.314801 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16759.8 LDB: =============== DONE WITH MIGRATION ================ 16759.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44442000 -297.744 -448.995 -71.6919 -448.995 -15.4526 -162.419 -71.6919 -162.419 -49.3862 GPRESSURE: 44442000 -227.217 -378.533 -254.522 -198.798 0.0184281 -127.873 45.8687 -305.139 -44.3406 PRESSAVG: 44442000 -66.9702 48.3791 42.2514 48.3791 37.4653 -8.15397 42.2514 -8.15397 2.71899 GPRESSAVG: 44442000 -68.2824 49.1809 41.7516 50.5278 37.798 -11.4571 43.6698 -8.80582 2.16693 TIMING: 44442000 CPU: 16761.8, 0.00852786/step Wall: 16761.8, 0.00852786/step, 13.1661 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44442000 1905.1747 10276.3899 6819.2958 91.5649 -68037.0548 -515.0341 0.0000 0.0000 21842.2987 -27617.3650 308.7122 -49459.6637 -27441.4578 309.4248 -120.8610 -90.5130 311763.8489 -8.9287 -9.4392 PRESSURE: 44442500 349.094 -116.187 -362.091 -116.187 333.535 255.208 -362.091 255.208 62.0761 GPRESSURE: 44442500 403.828 -118.601 -267.826 23.0859 546.978 294.848 -476.391 484.609 -90.9178 PRESSAVG: 44442500 14.9715 29.8078 25.2602 29.8078 -42.9504 -20.637 25.2602 -20.637 -10.3684 GPRESSAVG: 44442500 14.7653 29.2172 24.7965 29.7838 -42.2931 -20.3368 23.0586 -20.1747 -8.87119 TIMING: 44442500 CPU: 16766, 0.0085224/step Wall: 16766, 0.0085224/step, 13.1564 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44442500 1882.2860 10355.7575 6860.8229 86.4234 -67979.8026 -426.6830 0.0000 0.0000 22131.6242 -27089.5716 312.8015 -49221.1958 -26915.5158 310.1744 248.2351 286.6294 311889.6679 -12.7824 -12.1330 PRESSURE: 44443000 220.064 150.997 -251.208 150.997 -775.186 -446.721 -251.208 -446.721 -101.484 GPRESSURE: 44443000 281.629 162.087 -363.662 188.318 -780.079 -300.778 -218.881 -536.455 -109.043 PRESSAVG: 44443000 -28.6823 -0.285121 0.785774 -0.285121 -43.0119 23.5887 0.785774 23.5887 -15.4229 GPRESSAVG: 44443000 -26.4757 0.501772 1.37171 -1.04987 -43.6133 23.798 1.37123 23.1418 -15.6498 TIMING: 44443000 CPU: 16770.3, 0.00845171/step Wall: 16770.3, 0.00845171/step, 13.0462 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44443000 1788.5599 10403.2976 6900.7093 92.2990 -67426.6986 -734.9669 0.0000 0.0000 22190.2446 -26786.5551 313.6300 -48976.7997 -26613.5768 311.2183 -218.8686 -202.4977 312748.1751 -29.0390 -28.5796 LDB: ============= START OF LOAD BALANCING ============== 16773.1 LDB: ============== END OF LOAD BALANCING =============== 16773.1 LDB: =============== DONE WITH MIGRATION ================ 16773.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16773.4 LDB: Largest compute 140 load 0.047117 is 15.8% of average load 0.297507 LDB: Average compute 0.010195 is 3.4% of average load 0.297507 LDB: TIME 16773.4 LOAD: AVG 0.297507 MAX 0.323298 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16773.4 LOAD: AVG 0.297507 MAX 0.323298 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16773.4 LOAD: AVG 0.297507 MAX 0.313823 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16773.4 LDB: =============== DONE WITH MIGRATION ================ 16773.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44443500 -45.0889 -122.709 92.5146 -122.709 -36.9729 9.31271 92.5146 9.31271 -233.309 GPRESSURE: 44443500 33.0551 -83.9239 -94.7598 -128.051 -70.9421 -96.1322 31.8414 -330.286 -232.438 PRESSAVG: 44443500 35.1664 31.2982 -36.5799 31.2982 -21.0467 -2.29346 -36.5799 -2.29346 -50.0448 GPRESSAVG: 44443500 35.2991 28.4704 -36.5999 30.7792 -20.366 -3.35861 -35.2758 -2.11665 -48.4423 TIMING: 44443500 CPU: 16774.5, 0.00845904/step Wall: 16774.5, 0.00845904/step, 13.0563 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44443500 1871.0761 10322.0160 6953.7940 90.3077 -67361.5026 -813.6750 0.0000 0.0000 21899.9598 -27038.0239 309.5272 -48937.9837 -26870.7784 311.2846 -105.1237 -90.1085 313222.9609 -11.9750 -11.1697 PRESSURE: 44444000 634.23 -122.994 272.501 -122.994 -41.8394 -13.3679 272.501 -13.3679 -301.682 GPRESSURE: 44444000 437.265 -166.51 197.029 -48.3321 -7.68991 -74.0582 415.66 -11.313 -61.809 PRESSAVG: 44444000 43.8345 18.3266 8.86712 18.3266 -30.7349 -37.264 8.86712 -37.264 14.7719 GPRESSAVG: 44444000 42.6092 18.2688 9.17516 19.0093 -30.5223 -37.4391 10.8552 -36.4057 16.9986 TIMING: 44444000 CPU: 16778.7, 0.0084611/step Wall: 16778.7, 0.0084611/step, 13.0583 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44444000 1877.5588 10360.9390 6905.1327 77.2273 -67595.4153 -569.4844 0.0000 0.0000 21919.9562 -27024.0858 309.8098 -48944.0419 -26848.7342 310.7891 96.9027 122.5885 311289.3430 9.2905 9.6952 PRESSURE: 44444500 -280.331 -160.101 124.123 -160.101 -220.193 -31.1452 124.123 -31.1452 266.352 GPRESSURE: 44444500 -75.2569 -203.711 33.9102 -73.5986 -81.989 -109.772 -32.4186 19.1231 96.2622 PRESSAVG: 44444500 77.4385 0.287431 49.8763 0.287431 -29.4792 15.2981 49.8763 15.2981 22.8218 GPRESSAVG: 44444500 79.054 -3.50881 51.6186 -1.82045 -29.5084 14.6041 48.9758 14.6157 22.5401 TIMING: 44444500 CPU: 16783, 0.00845547/step Wall: 16783, 0.00845547/step, 13.0484 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44444500 1857.5090 10357.8758 6931.4880 79.4109 -67790.5200 -573.6588 0.0000 0.0000 21956.9336 -27180.9615 310.3324 -49137.8951 -27002.4447 309.8911 -78.0573 -20.3279 311040.6475 23.5937 24.0286 LDB: ============= START OF LOAD BALANCING ============== 16786.6 LDB: ============== END OF LOAD BALANCING =============== 16786.6 LDB: =============== DONE WITH MIGRATION ================ 16786.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16787 LDB: Largest compute 140 load 0.041044 is 13.8% of average load 0.298226 LDB: Average compute 0.010242 is 3.4% of average load 0.298226 LDB: TIME 16787 LOAD: AVG 0.298226 MAX 0.322333 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16787 LOAD: AVG 0.298226 MAX 0.322333 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16787 LOAD: AVG 0.298226 MAX 0.313815 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16787 LDB: =============== DONE WITH MIGRATION ================ 16787 Info: useSync: 1 useProxySync: 0 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 119.455 -197.655 -213.563 -197.655 -116 -132.124 -213.563 -132.124 -181.522 GPRESSURE: 44445000 104.881 -156.781 -189.819 -220.546 22.8294 -218.573 -159.341 142.827 -231.314 PRESSAVG: 44445000 13.7984 36.5882 -0.386088 36.5882 1.73392 32.3613 -0.386088 32.3613 36.9911 GPRESSAVG: 44445000 12.6666 38.493 -0.0962802 37.3039 3.92461 31.1076 -1.71086 33.842 37.6177 TIMING: 44445000 CPU: 16787.3, 0.00864787/step Wall: 16787.3, 0.00864787/step, 13.3441 hours remaining, 3856.847656 MB of memory 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 1862.6694 10298.5018 6925.7848 81.5743 -67670.4842 -596.1158 0.0000 0.0000 21974.0724 -27123.9973 310.5747 -49098.0696 -26956.3210 310.7303 -59.3556 -34.5346 311453.7632 17.5078 18.0696 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44445000 PRESSURE: 44445500 -398.37 -239.343 88.9355 -239.343 144.247 -199.558 88.9355 -199.558 -97.9692 GPRESSURE: 44445500 -348.622 -131.089 23.347 -220.637 174.001 -60.8579 102.843 -28.2251 -109.366 PRESSAVG: 44445500 -36.1052 -1.17127 -15.9513 -1.17127 18.8574 -66.5822 -15.9513 -66.5822 0.893163 GPRESSAVG: 44445500 -34.8691 -3.22532 -15.74 -0.831134 17.4085 -66.6655 -14.4172 -67.8057 0.761283 TIMING: 44445500 CPU: 16791.5, 0.00845844/step Wall: 16791.5, 0.00845844/step, 13.0507 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44445500 1912.0808 10356.1206 6943.6224 81.8755 -67814.9026 -709.2229 0.0000 0.0000 21863.4312 -27366.9950 309.0109 -49230.4262 -27195.8795 310.3173 -117.3643 -94.6621 312092.5747 -5.4515 -5.5664 PRESSURE: 44446000 -480.438 -350.277 -471.302 -350.277 -36.3497 42.3751 -471.302 42.3751 65.4974 GPRESSURE: 44446000 -427.613 -480.217 -341.243 -189.606 14.8217 -19.6284 -348.379 77.7815 -36.4268 PRESSAVG: 44446000 -21.5185 -3.52637 -1.81753 -3.52637 79.3703 -36.643 -1.81753 -36.643 -35.1106 GPRESSAVG: 44446000 -21.246 -1.37736 -1.48702 -4.05422 80.9211 -38.4031 -0.779535 -36.9256 -35.8679 TIMING: 44446000 CPU: 16795.7, 0.0084635/step Wall: 16795.7, 0.0084635/step, 13.0573 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44446000 1948.6535 10335.1847 6938.5819 85.8491 -67894.0523 -632.0437 0.0000 0.0000 21988.7668 -27229.0601 310.7824 -49217.8269 -27063.0064 310.4952 -150.4301 -149.7393 311608.0830 7.5804 7.9357 LDB: ============= START OF LOAD BALANCING ============== 16800.3 LDB: ============== END OF LOAD BALANCING =============== 16800.3 LDB: =============== DONE WITH MIGRATION ================ 16800.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16800.6 LDB: Largest compute 2970 load 0.042457 is 14.2% of average load 0.299093 LDB: Average compute 0.010227 is 3.4% of average load 0.299093 LDB: TIME 16800.6 LOAD: AVG 0.299093 MAX 0.329595 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16800.6 LOAD: AVG 0.299093 MAX 0.329595 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16800.6 LOAD: AVG 0.299093 MAX 0.314839 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16800.6 LDB: =============== DONE WITH MIGRATION ================ 16800.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44446500 -274.796 -426.577 -181.116 -426.577 -24.4657 -1.50436 -181.116 -1.50436 328.943 GPRESSURE: 44446500 -267.025 -333.357 -247.05 -75.9221 152 9.12512 -225.218 169.466 193.747 PRESSAVG: 44446500 -39.6291 32.4909 15.2633 32.4909 57.7691 46.8291 15.2633 46.8291 -8.22502 GPRESSAVG: 44446500 -38.9172 33.2106 15.8539 31.2585 57.3385 46.1477 16.936 47.5072 -9.76374 TIMING: 44446500 CPU: 16800, 0.00852936/step Wall: 16800, 0.00852936/step, 13.1577 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44446500 1855.2695 10404.0741 6899.1499 73.8497 -67938.5859 -615.2093 0.0000 0.0000 21902.6709 -27418.7811 309.5655 -49321.4520 -27242.4801 310.1884 9.8938 26.2405 310516.4667 3.3050 2.8859 PRESSURE: 44447000 -345.926 10.6643 179.006 10.6643 -45.9703 -24.517 179.006 -24.517 499.586 GPRESSURE: 44447000 19.6314 -32.5649 -18.2237 65.3269 -179.453 42.7538 144.177 42.117 385.032 PRESSAVG: 44447000 19.7384 25.2082 -13.1588 25.2082 -24.8739 81.176 -13.1588 81.176 39.5017 GPRESSAVG: 44447000 19.2879 22.6574 -14.2872 25.3471 -25.286 82.6838 -12.9074 80.4832 40.5715 TIMING: 44447000 CPU: 16804.2, 0.00849097/step Wall: 16804.2, 0.00849097/step, 13.0973 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44447000 1849.8611 10212.4889 6912.3957 82.0959 -67853.3137 -581.5535 0.0000 0.0000 21882.0161 -27496.0095 309.2736 -49378.0255 -27332.0710 308.1262 35.8966 75.0700 311293.7052 11.4554 11.5245 PRESSURE: 44447500 -229.13 -140.589 137.313 -140.589 -28.8543 -7.13445 137.313 -7.13445 272.031 GPRESSURE: 44447500 -142.672 -208.383 50.5958 -91.2189 5.79386 -103.549 -5.10059 -152.378 184.432 PRESSAVG: 44447500 -19.9699 18.6404 -11.7589 18.6404 -16.0435 33.3852 -11.7589 33.3852 6.8472 GPRESSAVG: 44447500 -19.1645 18.2865 -11.0094 15.9676 -15.0579 34.3991 -12.3916 33.2849 4.76188 TIMING: 44447500 CPU: 16808.5, 0.00849403/step Wall: 16808.5, 0.00849403/step, 13.1009 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44447500 1882.8486 10191.2042 6907.4876 82.9671 -67601.0219 -763.1642 0.0000 0.0000 21963.3914 -27336.2873 310.4237 -49299.6787 -27166.8482 308.8651 4.6823 15.8515 310601.4185 -9.7220 -9.8202 LDB: ============= START OF LOAD BALANCING ============== 16813.9 LDB: ============== END OF LOAD BALANCING =============== 16813.9 LDB: =============== DONE WITH MIGRATION ================ 16813.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16814.2 LDB: Largest compute 3195 load 0.041286 is 13.8% of average load 0.299831 LDB: Average compute 0.010237 is 3.4% of average load 0.299831 LDB: TIME 16814.2 LOAD: AVG 0.299831 MAX 0.332699 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16814.2 LOAD: AVG 0.299831 MAX 0.332699 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16814.2 LOAD: AVG 0.299831 MAX 0.316189 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16814.2 LDB: =============== DONE WITH MIGRATION ================ 16814.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44448000 -254.35 197.558 -40.7745 197.558 70.4581 -203.911 -40.7745 -203.911 23.305 GPRESSURE: 44448000 -103.392 188.477 -112.176 12.957 43.89 -205.184 -140.801 -140.252 31.0374 PRESSAVG: 44448000 10.0491 -7.31859 -71.6626 -7.31859 -4.22016 4.72634 -71.6626 4.72634 5.56926 GPRESSAVG: 44448000 9.01655 -8.5994 -70.971 -4.28469 -3.41565 3.41072 -71.0488 3.58271 7.29703 TIMING: 44448000 CPU: 16812.8, 0.00852234/step Wall: 16812.8, 0.00852234/step, 13.1433 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44448000 1892.3164 10461.7649 6916.6922 76.4614 -67913.0902 -562.1345 0.0000 0.0000 22029.0029 -27098.9869 311.3511 -49127.9898 -26921.7378 310.8227 -53.5290 -9.4883 310449.0821 3.7994 4.2993 PRESSURE: 44448500 -524.231 -189.352 -239.796 -189.352 -437.956 226.269 -239.796 226.269 112.776 GPRESSURE: 44448500 -354.21 -118.82 9.78917 -332.824 -536.754 220.26 -273.789 48.1588 71.4359 PRESSAVG: 44448500 -16.3318 -23.7031 15.5615 -23.7031 12.6999 8.783 15.5615 8.783 -33.4912 GPRESSAVG: 44448500 -15.5547 -24.2845 15.653 -25.7459 13.5779 11.1736 15.8856 8.56433 -32.0919 TIMING: 44448500 CPU: 16817, 0.00843309/step Wall: 16817, 0.00843309/step, 13.0045 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44448500 1916.3907 10280.3681 6977.9777 81.0498 -68103.3117 -534.4566 0.0000 0.0000 21913.5341 -27468.4480 309.7191 -49381.9821 -27300.3913 310.9069 -283.1370 -273.1763 311135.5475 -12.3743 -11.3562 PRESSURE: 44449000 307.976 -3.09726 -182.392 -3.09726 930.161 46.8469 -182.392 46.8469 366.141 GPRESSURE: 44449000 314.386 -41.5104 18.0317 68.7967 923.809 -27.2646 -274.097 95.4147 430.456 PRESSAVG: 44449000 -74.3016 12.2699 44.4878 12.2699 90.476 -0.133573 44.4878 -0.133573 0.0397709 GPRESSAVG: 44449000 -75.5819 11.6734 45.8267 10.9593 92.8447 -0.0169473 43.2587 -1.8032 0.513033 TIMING: 44449000 CPU: 16821.2, 0.00845282/step Wall: 16821.2, 0.00845282/step, 13.0338 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44449000 1852.1554 10295.2376 6879.5490 100.2093 -67622.1818 -677.3561 0.0000 0.0000 21811.2715 -27361.1151 308.2737 -49172.3866 -27188.8230 309.3362 534.7594 556.2168 310666.5443 5.4047 5.9253 PRESSURE: 44449500 -531.282 -241.536 -199.178 -241.536 321.046 -480.319 -199.178 -480.319 360.366 GPRESSURE: 44449500 -526.719 -243.956 -251.41 -69.9828 254.263 -310.001 -310.246 -507.931 434.563 PRESSAVG: 44449500 -44.0492 -14.9918 -5.34946 -14.9918 70.0235 -24.397 -5.34946 -24.397 -9.58529 GPRESSAVG: 44449500 -43.7947 -15.9386 -4.47161 -14.268 70.493 -23.6422 -5.24813 -24.5424 -9.82831 TIMING: 44449500 CPU: 16825.4, 0.00848075/step Wall: 16825.4, 0.00848074/step, 13.0757 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44449500 1874.2410 10293.4062 6924.0973 79.9602 -67826.3713 -659.0039 0.0000 0.0000 21939.4721 -27374.1983 310.0857 -49313.6704 -27202.6453 309.4018 50.0433 54.0356 309748.4248 5.4630 5.6233 LDB: ============= START OF LOAD BALANCING ============== 16827.4 LDB: ============== END OF LOAD BALANCING =============== 16827.4 LDB: =============== DONE WITH MIGRATION ================ 16827.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16827.7 LDB: Largest compute 103 load 0.042018 is 14.0% of average load 0.300378 LDB: Average compute 0.010284 is 3.4% of average load 0.300378 LDB: TIME 16827.8 LOAD: AVG 0.300378 MAX 0.328189 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16827.8 LOAD: AVG 0.300378 MAX 0.328189 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16827.8 LOAD: AVG 0.300378 MAX 0.316815 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16827.8 LDB: =============== DONE WITH MIGRATION ================ 16827.8 Info: useSync: 1 useProxySync: 0 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 -34.017 470.278 -343.598 470.278 561.746 -146.018 -343.598 -146.018 484.573 GPRESSURE: 44450000 42.7055 364.993 -533.534 193.176 400.845 -392.492 -159.603 -63.2478 572.549 PRESSAVG: 44450000 -9.92601 52.6663 24.4609 52.6663 40.8928 -58.2401 24.4609 -58.2401 26.6397 GPRESSAVG: 44450000 -10.869 53.9088 24.5163 52.4574 41.713 -59.5757 23.9237 -60.0184 25.7633 TIMING: 44450000 CPU: 16829.7, 0.00850959/step Wall: 16829.7, 0.00850959/step, 13.1189 hours remaining, 3856.847656 MB of memory 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 1876.9150 10286.5931 6946.7907 86.8344 -67718.6186 -700.8082 0.0000 0.0000 22017.7431 -27204.5506 311.1919 -49222.2936 -27029.3260 310.3277 337.4342 338.6998 310179.7270 19.2022 18.8691 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44450000 PRESSURE: 44450500 -591.713 22.5039 367.382 22.5039 -15.4488 -119.763 367.382 -119.763 179.785 GPRESSURE: 44450500 -459.792 12.7982 354.471 -186.905 2.79716 -233.556 123.063 -207.826 88.9134 PRESSAVG: 44450500 89.2863 78.8784 39.4007 78.8784 23.2729 -21.3503 39.4007 -21.3503 12.8262 GPRESSAVG: 44450500 88.8753 78.6499 40.0298 77.8934 23.1747 -23.713 37.656 -19.9309 13.5434 TIMING: 44450500 CPU: 16833.9, 0.00844049/step Wall: 16833.9, 0.00844049/step, 13.0112 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44450500 1864.3452 10341.9464 6834.5970 98.0363 -67924.3947 -556.9389 0.0000 0.0000 22021.9735 -27320.4352 311.2517 -49342.4087 -27150.3590 310.4822 -142.4590 -122.6938 309733.3611 41.7952 41.8645 PRESSURE: 44451000 -14.4566 9.10207 170.839 9.10207 -72.364 -214.668 170.839 -214.668 489.22 GPRESSURE: 44451000 46.2316 -43.6388 68.7468 84.3915 -43.5255 -311.183 168.428 -54.9528 471.056 PRESSAVG: 44451000 35.4952 76.559 34.614 76.559 1.95917 -43.7732 34.614 -43.7732 0.890932 GPRESSAVG: 44451000 36.097 75.7658 32.9881 76.0258 3.07882 -42.3844 35.7754 -45.9048 -0.379065 TIMING: 44451000 CPU: 16838.2, 0.00848641/step Wall: 16838.2, 0.00848641/step, 13.0809 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44451000 1887.8854 10230.7426 6947.8074 92.4571 -67754.4661 -679.7928 0.0000 0.0000 21922.9900 -27352.3762 309.8527 -49275.3662 -27167.3060 311.0343 134.1330 157.9207 309802.1131 12.7818 12.9323 LDB: ============= START OF LOAD BALANCING ============== 16841 LDB: ============== END OF LOAD BALANCING =============== 16841 LDB: =============== DONE WITH MIGRATION ================ 16841 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16841.3 LDB: Largest compute 155 load 0.040388 is 13.4% of average load 0.300626 LDB: Average compute 0.010252 is 3.4% of average load 0.300626 LDB: TIME 16841.3 LOAD: AVG 0.300626 MAX 0.330211 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16841.3 LOAD: AVG 0.300626 MAX 0.330211 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16841.3 LOAD: AVG 0.300626 MAX 0.317127 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16841.3 LDB: =============== DONE WITH MIGRATION ================ 16841.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44451500 14.6709 298.744 53.9672 298.744 -220.504 38.9101 53.9672 38.9101 -95.2444 GPRESSURE: 44451500 53.2386 403.363 -117.658 243.751 -264.908 -103.713 127.765 50.4097 -72.5423 PRESSAVG: 44451500 19.5818 43.6489 72.1578 43.6489 4.10928 -32.976 72.1578 -32.976 -8.86766 GPRESSAVG: 44451500 19.016 42.4439 72.4234 44.3788 5.38097 -31.6714 71.8374 -31.3636 -8.76493 TIMING: 44451500 CPU: 16842.4, 0.00855441/step Wall: 16842.4, 0.00855441/step, 13.1845 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44451500 1902.5146 10348.3272 6918.9554 78.9161 -67981.7387 -586.8275 0.0000 0.0000 21860.4645 -27459.3884 308.9690 -49319.8528 -27287.0842 309.1376 -100.3592 -94.7372 309850.1557 4.9411 5.2107 PRESSURE: 44452000 373.263 46.8146 -84.839 46.8146 289.723 274.257 -84.839 274.257 580.487 GPRESSURE: 44452000 388.47 50.9429 -85.8001 75.9502 296.523 221.498 -56.9877 29.569 589.982 PRESSAVG: 44452000 56.2689 46.5309 29.9092 46.5309 -60.607 0.378536 29.9092 0.378536 -8.56343 GPRESSAVG: 44452000 55.9377 47.3733 30.9716 45.5544 -59.7232 0.0941955 29.1079 1.24322 -7.96042 TIMING: 44452000 CPU: 16846.7, 0.00846326/step Wall: 16846.7, 0.00846326/step, 13.0428 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44452000 1835.8481 10392.0520 6917.4943 94.3926 -67842.7254 -618.8692 0.0000 0.0000 22003.6802 -27218.1274 310.9931 -49221.8076 -27037.0581 309.9460 414.4908 424.9916 310587.5725 -4.3005 -3.9153 PRESSURE: 44452500 -303.185 -30.8802 118.081 -30.8802 162.301 -148.42 118.081 -148.42 -338.053 GPRESSURE: 44452500 -157.782 25.2756 -11.4323 -7.56776 31.6865 -96.2875 114.584 250.155 -283.502 PRESSAVG: 44452500 80.0853 22.2863 6.78091 22.2863 -59.918 30.8107 6.78091 30.8107 41.0323 GPRESSAVG: 44452500 80.9309 23.2733 8.40138 22.5063 -61.2547 32.018 6.83798 28.9921 42.7717 TIMING: 44452500 CPU: 16850.9, 0.00850402/step Wall: 16850.9, 0.00850401/step, 13.1044 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44452500 1879.9913 10310.5143 6879.8906 80.6092 -67774.1703 -629.7694 0.0000 0.0000 21993.3776 -27259.5567 310.8475 -49252.9343 -27087.0881 310.7722 -159.6455 -136.5328 310329.8000 20.3999 20.8160 LDB: ============= START OF LOAD BALANCING ============== 16854.6 LDB: ============== END OF LOAD BALANCING =============== 16854.6 LDB: =============== DONE WITH MIGRATION ================ 16854.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16854.9 LDB: Largest compute 1480 load 0.040609 is 13.5% of average load 0.300447 LDB: Average compute 0.010247 is 3.4% of average load 0.300447 LDB: TIME 16854.9 LOAD: AVG 0.300447 MAX 0.32263 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16854.9 LOAD: AVG 0.300447 MAX 0.32263 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16854.9 LOAD: AVG 0.300447 MAX 0.316849 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16854.9 LDB: =============== DONE WITH MIGRATION ================ 16854.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44453000 -286.398 -142.283 -223.088 -142.283 130.303 -387.519 -223.088 -387.519 643.63 GPRESSURE: 44453000 -270.146 -46.1583 -135.29 -98.9956 143.166 -303.382 -269.966 -502.086 566.719 PRESSAVG: 44453000 12.4996 26.7834 21.8008 26.7834 -68.7784 10.3893 21.8008 10.3893 -0.281241 GPRESSAVG: 44453000 11.7167 25.0462 18.9336 28.3226 -69.2579 10.4745 23.0615 12.6047 -0.271991 TIMING: 44453000 CPU: 16855.2, 0.00848518/step Wall: 16855.2, 0.00848519/step, 13.0743 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44453000 1809.8068 10200.3971 6903.8884 87.3767 -67629.0757 -736.9233 0.0000 0.0000 22104.4356 -27260.0945 312.4172 -49364.5300 -27090.8974 310.2976 162.5115 146.5797 310769.4888 -18.8533 -19.2711 PRESSURE: 44453500 425.128 30.3487 -90.1145 30.3487 -305.666 -144.242 -90.1145 -144.242 112.546 GPRESSURE: 44453500 386.153 109.613 -41.0642 136.842 -236.013 -117.762 -178.713 -285.044 146.945 PRESSAVG: 44453500 53.835 37.8202 -33.0277 37.8202 -1.45886 -71.0919 -33.0277 -71.0919 -2.41166 GPRESSAVG: 44453500 53.4086 37.921 -34.4576 36.6148 -1.40759 -70.7196 -34.679 -71.8047 -3.2261 TIMING: 44453500 CPU: 16859.4, 0.00850762/step Wall: 16859.4, 0.00850762/step, 13.1076 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44453500 1849.6261 10399.0266 6901.8416 89.2834 -67597.7883 -894.1726 0.0000 0.0000 22175.3664 -27076.8169 313.4197 -49252.1833 -26897.9697 310.6476 77.3364 99.0282 310360.5935 16.6548 16.2583 PRESSURE: 44454000 4.0923 -217.744 182.211 -217.744 -360.776 187.462 182.211 187.462 262.633 GPRESSURE: 44454000 -15.3512 -240.873 100.873 -89.8982 -321.439 226.073 355.958 -130.307 258.564 PRESSAVG: 44454000 74.6936 127.416 12.4919 127.416 -85.8088 -80.9566 12.4919 -80.9566 16.3066 GPRESSAVG: 44454000 73.0545 128.049 11.8545 127.014 -86.8386 -84.0479 13.5419 -78.6341 15.4625 TIMING: 44454000 CPU: 16863.7, 0.00857261/step Wall: 16863.7, 0.00857261/step, 13.2066 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44454000 1883.6520 10375.5782 6965.2558 89.7548 -68046.7595 -470.8326 0.0000 0.0000 21874.5829 -27328.7685 309.1685 -49203.3514 -27149.6653 310.9629 -31.3505 -26.0753 309963.9340 1.7305 0.5595 LDB: ============= START OF LOAD BALANCING ============== 16868.2 LDB: ============== END OF LOAD BALANCING =============== 16868.2 LDB: =============== DONE WITH MIGRATION ================ 16868.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16868.6 LDB: Largest compute 2939 load 0.040293 is 13.4% of average load 0.300563 LDB: Average compute 0.010280 is 3.4% of average load 0.300563 LDB: TIME 16868.6 LOAD: AVG 0.300563 MAX 0.331704 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16868.6 LOAD: AVG 0.300563 MAX 0.331704 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16868.6 LOAD: AVG 0.300563 MAX 0.317017 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16868.6 LDB: =============== DONE WITH MIGRATION ================ 16868.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44454500 505.644 -497.978 -282.549 -497.978 -90.8342 11.2815 -282.549 11.2815 490.975 GPRESSURE: 44454500 543.864 -327.877 -274.001 -544.073 -1.02294 41.332 4.77222 111.481 421.49 PRESSAVG: 44454500 4.70071 -6.29845 -6.44932 -6.29845 -84.935 16.9544 -6.44932 16.9544 -1.58874 GPRESSAVG: 44454500 4.04182 -6.45185 -6.0455 -7.24491 -83.4629 18.3738 -6.88836 18.4228 0.419059 TIMING: 44454500 CPU: 16868, 0.00851416/step Wall: 16868, 0.00851415/step, 13.1153 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44454500 1866.1862 10330.7587 6910.1357 84.5670 -67905.4423 -559.0995 0.0000 0.0000 21993.4654 -27279.4289 310.8488 -49272.8943 -27109.8249 310.1580 301.9282 321.4436 310378.1672 -27.2744 -26.3340 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 302.272 -105.701 226.833 -105.701 -416.381 -344.671 226.833 -344.671 -457.304 GPRESSURE: 44455000 385.02 -46.9179 69.534 -45.1132 -421.741 -497.906 369.018 -109.483 -443.417 PRESSAVG: 44455000 24.0168 4.61033 -7.0036 4.61033 -65.5609 -54.2333 -7.0036 -54.2333 2.21587 GPRESSAVG: 44455000 23.6107 6.7361 -7.74885 6.96861 -66.1617 -57.3813 -8.43692 -54.2786 3.08432 TIMING: 44455000 CPU: 16872.2, 0.0085038/step Wall: 16872.2, 0.0085038/step, 13.0982 hours remaining, 3856.847656 MB of memory 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 1914.3032 10313.1202 6926.0242 79.3023 -67656.3012 -733.7242 0.0000 0.0000 21842.3070 -27314.9686 308.7123 -49157.2755 -27153.9632 310.2885 -190.4711 -160.0459 310528.3073 -13.1094 -13.1556 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44455000 PRESSURE: 44455500 -235.395 -531.853 144.719 -531.853 -234.289 166.542 144.719 166.542 -130.438 GPRESSURE: 44455500 -315.977 -363.774 247.105 -621.466 -151.577 239.172 283.943 130.768 -146.658 PRESSAVG: 44455500 -3.67108 35.4064 -67.9247 35.4064 9.38252 28.9371 -67.9247 28.9371 4.62168 GPRESSAVG: 44455500 -3.67532 34.4312 -67.4269 35.5916 8.57167 31.2681 -66.5281 27.3617 5.41199 TIMING: 44455500 CPU: 16876.4, 0.00845029/step Wall: 16876.4, 0.00845029/step, 13.0146 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44455500 1907.9240 10273.5606 6930.6091 80.7213 -67551.7737 -825.2895 0.0000 0.0000 21960.3671 -27223.8810 310.3810 -49184.2481 -27049.2680 309.8549 -200.0407 -204.7372 310400.4728 3.4444 3.4361 LDB: ============= START OF LOAD BALANCING ============== 16881.8 LDB: ============== END OF LOAD BALANCING =============== 16881.8 LDB: =============== DONE WITH MIGRATION ================ 16881.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16882.1 LDB: Largest compute 103 load 0.040010 is 13.4% of average load 0.298774 LDB: Average compute 0.010236 is 3.4% of average load 0.298774 LDB: TIME 16882.1 LOAD: AVG 0.298774 MAX 0.321351 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16882.1 LOAD: AVG 0.298774 MAX 0.321351 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16882.1 LOAD: AVG 0.298774 MAX 0.314977 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16882.1 LDB: =============== DONE WITH MIGRATION ================ 16882.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44456000 -200.9 366.209 463.527 366.209 -533.849 -177.559 463.527 -177.559 29.0079 GPRESSURE: 44456000 -237.673 252.04 419.194 207.036 -429.864 -265.553 375.541 -294.986 34.7415 PRESSAVG: 44456000 2.02376 -11.7332 -15.3553 -11.7332 7.75113 0.111371 -15.3553 0.111371 13.9185 GPRESSAVG: 44456000 3.37016 -12.8518 -16.7102 -11.5786 8.36194 0.41342 -15.0044 2.62632 13.0386 TIMING: 44456000 CPU: 16880.7, 0.00844066/step Wall: 16880.7, 0.00844066/step, 12.9986 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44456000 1828.0238 10463.5970 6921.3863 80.8044 -67714.4532 -744.2646 0.0000 0.0000 22130.3179 -27034.5883 312.7830 -49164.9062 -26853.6179 310.6069 -235.2469 -210.9320 311288.5386 7.8978 8.2569 PRESSURE: 44456500 -173.982 372.169 -233.474 372.169 -509.292 162.493 -233.474 162.493 -323.1 GPRESSURE: 44456500 -141.519 250.227 -238.411 436.708 -419.539 223.479 -122.341 246.75 -432.16 PRESSAVG: 44456500 74.1608 42.0343 -25.9249 42.0343 -54.048 41.2249 -25.9249 41.2249 -30.3895 GPRESSAVG: 44456500 74.8043 40.7617 -26.8368 40.875 -55.1993 40.3266 -26.1406 42.5812 -30.6053 TIMING: 44456500 CPU: 16884.9, 0.00841996/step Wall: 16884.9, 0.00841996/step, 12.9656 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44456500 1898.3844 10312.2482 6877.9019 88.6951 -67631.0644 -809.2360 0.0000 0.0000 22013.8881 -27249.1826 311.1374 -49263.0707 -27081.9065 310.8496 -335.4576 -331.0727 310148.1256 -3.4256 -3.6668 PRESSURE: 44457000 123.49 -43.6066 -81.846 -43.6066 -353.486 -175.68 -81.846 -175.68 -736.538 GPRESSURE: 44457000 333.634 -49.8767 -93.4888 26.5223 -396.454 -104.601 39.2858 5.3311 -902.837 PRESSAVG: 44457000 49.6294 -29.6193 -39.8417 -29.6193 -42.2456 14.2895 -39.8417 14.2895 7.9363 GPRESSAVG: 44457000 48.4757 -31.3473 -39.0593 -29.0207 -41.643 14.9909 -41.3613 15.2684 7.93888 TIMING: 44457000 CPU: 16889.1, 0.00849346/step Wall: 16889.1, 0.00849346/step, 13.0776 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44457000 1871.9930 10464.7206 6896.9316 85.3801 -67965.0353 -415.9923 0.0000 0.0000 21810.1830 -27251.8193 308.2583 -49062.0023 -27087.2683 310.0716 -322.1778 -321.8860 311687.2130 5.1067 4.9239 PRESSURE: 44457500 187.094 -439.549 143.128 -439.549 109.283 386.166 143.128 386.166 50.4041 GPRESSURE: 44457500 229.406 -423.858 36.2808 -593.743 75.3284 269.831 38.9305 270.407 25.6121 PRESSAVG: 44457500 12.0396 -32.0278 -36.7709 -32.0278 -35.1485 21.8994 -36.7709 21.8994 -24.5934 GPRESSAVG: 44457500 14.6619 -29.6657 -36.2412 -31.1831 -34.7512 22.0479 -37.9431 20.7825 -24.9407 TIMING: 44457500 CPU: 16893.3, 0.00842806/step Wall: 16893.3, 0.00842806/step, 12.9757 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44457500 1906.4689 10521.5556 6892.4373 75.8963 -68051.3463 -405.6845 0.0000 0.0000 21870.4035 -27190.2693 309.1095 -49060.6728 -27018.0073 310.4565 115.5935 110.1155 310079.8046 -15.9008 -15.0100 LDB: ============= START OF LOAD BALANCING ============== 16895.3 LDB: ============== END OF LOAD BALANCING =============== 16895.3 LDB: =============== DONE WITH MIGRATION ================ 16895.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16895.6 LDB: Largest compute 3259 load 0.041331 is 13.8% of average load 0.300002 LDB: Average compute 0.010267 is 3.4% of average load 0.300002 LDB: TIME 16895.6 LOAD: AVG 0.300002 MAX 0.328336 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16895.6 LOAD: AVG 0.300002 MAX 0.328336 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16895.6 LOAD: AVG 0.300002 MAX 0.316344 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16895.7 LDB: =============== DONE WITH MIGRATION ================ 16895.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44458000 -13.7411 -298.729 -112.231 -298.729 383.561 179.864 -112.231 179.864 766.882 GPRESSURE: 44458000 38.9302 -299.256 111.4 -171.627 304.711 181.108 -250.583 319.36 801.326 PRESSAVG: 44458000 43.2431 2.48182 -41.8038 2.48182 -8.7052 0.740955 -41.8038 0.740955 -9.57052 GPRESSAVG: 44458000 40.7275 1.52868 -42.0415 2.40612 -9.00276 0.515985 -41.3908 1.64609 -9.75154 TIMING: 44458000 CPU: 16897.6, 0.00854741/step Wall: 16897.6, 0.00854741/step, 13.1583 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44458000 1855.0894 10340.3476 6943.3796 84.4018 -67739.9919 -607.4257 0.0000 0.0000 21859.8459 -27264.3533 308.9602 -49124.1992 -27090.8445 310.6454 378.9007 381.6557 310499.1529 8.3225 7.3244 PRESSURE: 44458500 -566.665 -401.489 129.681 -401.489 73.7551 -309.763 129.681 -309.763 -300.945 GPRESSURE: 44458500 -429.266 -478.262 11.8791 -236.748 134.813 -444.048 239.004 -34.4124 -389.894 PRESSAVG: 44458500 77.1974 -13.994 -23.3254 -13.994 -45.2468 -19.7456 -23.3254 -19.7456 -4.50799 GPRESSAVG: 44458500 77.4809 -14.3842 -25.4242 -10.8086 -44.6214 -21.1596 -24.1657 -19.1283 -4.18812 TIMING: 44458500 CPU: 16901.9, 0.00850771/step Wall: 16901.9, 0.00850771/step, 13.096 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44458500 1903.9848 10266.9008 6938.3364 85.2737 -67651.7056 -685.3114 0.0000 0.0000 22039.0626 -27103.4588 311.4932 -49142.5214 -26937.0544 310.5696 -264.6185 -228.1159 310354.5906 9.1475 9.5571 PRESSURE: 44459000 -330.255 170.88 95.0651 170.88 -161.007 384.142 95.0651 384.142 520.297 GPRESSURE: 44459000 -236.711 157.925 59.1532 -24.6526 -157.962 284.34 278.872 403.377 530.955 PRESSAVG: 44459000 29.8229 -72.7823 64.1409 -72.7823 -25.9458 -10.4834 64.1409 -10.4834 -17.8227 GPRESSAVG: 44459000 28.1775 -72.3145 63.2286 -73.7197 -26.5507 -11.6737 65.0079 -12.6303 -17.1177 TIMING: 44459000 CPU: 16906.1, 0.00849693/step Wall: 16906.1, 0.00849693/step, 13.0782 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44459000 1882.7581 10403.4552 6923.4813 78.5720 -67893.8748 -543.5247 0.0000 0.0000 22065.4010 -27083.7317 311.8655 -49149.1327 -26910.5319 311.4587 9.6782 45.4272 310548.3017 -4.6485 -5.1636 LDB: ============= START OF LOAD BALANCING ============== 16908.9 LDB: ============== END OF LOAD BALANCING =============== 16908.9 LDB: =============== DONE WITH MIGRATION ================ 16908.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16909.3 LDB: Largest compute 3258 load 0.043120 is 14.4% of average load 0.299426 LDB: Average compute 0.010217 is 3.4% of average load 0.299426 LDB: TIME 16909.3 LOAD: AVG 0.299426 MAX 0.324173 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16909.3 LOAD: AVG 0.299426 MAX 0.324173 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16909.3 LOAD: AVG 0.299426 MAX 0.315757 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16909.3 LDB: =============== DONE WITH MIGRATION ================ 16909.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44459500 802.25 36.8092 179.336 36.8092 576.689 -177.543 179.336 -177.543 225.767 GPRESSURE: 44459500 732.638 -34.2288 211.165 -89.0228 461.054 -191.997 -105.321 -211.514 398.183 PRESSAVG: 44459500 40.9284 -43.5786 -11.4896 -43.5786 -48.7474 -7.93438 -11.4896 -7.93438 -28.2505 GPRESSAVG: 44459500 41.0197 -44.5058 -13.039 -43.1094 -49.5491 -7.65515 -13.098 -8.06201 -30.7505 TIMING: 44459500 CPU: 16910.3, 0.00843871/step Wall: 16910.3, 0.00843871/step, 12.9874 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44459500 1856.8530 10418.4010 6936.6404 81.3083 -67954.6342 -487.1094 0.0000 0.0000 21961.4902 -27187.0506 310.3968 -49148.5408 -27006.4613 310.2431 534.9020 530.6247 310457.8789 -12.0232 -13.0933 PRESSURE: 44460000 -374.596 127.742 -367.579 127.742 -114.597 35.5092 -367.579 35.5092 35.3172 GPRESSURE: 44460000 -437.401 31.0896 -294.924 68.2903 -56.0136 -110.662 -371.121 386.96 4.55703 PRESSAVG: 44460000 -5.4216 -26.0109 11.7574 -26.0109 28.4306 -54.0701 11.7574 -54.0701 -14.5131 GPRESSAVG: 44460000 -4.29537 -25.8218 13.609 -26.8053 28.5338 -54.9928 11.6934 -55.1182 -15.3033 TIMING: 44460000 CPU: 16914.5, 0.00842258/step Wall: 16914.5, 0.00842258/step, 12.9614 hours remaining, 3856.847656 MB of memory 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 1868.1998 10367.1144 6945.2219 84.3372 -67608.6780 -801.6259 0.0000 0.0000 22067.0677 -27078.3630 311.8890 -49145.4307 -26907.7084 309.9788 -151.2921 -162.9525 310509.8092 2.8320 2.9784 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44460000 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: 44460500 462.727 -312.862 282.242 -312.862 1007.23 89.3301 282.242 89.3301 53.4843 GPRESSURE: 44460500 585.463 -411.623 297.041 -215.99 1006.7 -0.285701 325.613 67.0181 69.4882 PRESSAVG: 44460500 -24.8135 -77.0292 -9.37435 -77.0292 5.9679 -34.3175 -9.37435 -34.3175 -7.13042 GPRESSAVG: 44460500 -26.4095 -76.897 -9.56393 -76.9153 8.05604 -33.4835 -9.79095 -35.6664 -7.31504 TIMING: 44460500 CPU: 16918.8, 0.00845311/step Wall: 16918.8, 0.00845311/step, 13.0072 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44460500 1823.5483 10261.6863 6906.8130 80.9830 -67754.3226 -653.5324 0.0000 0.0000 22111.2156 -27223.6088 312.5130 -49334.8243 -27041.1787 310.5453 507.8143 553.8841 309369.6835 -8.6587 -8.5562 LDB: ============= START OF LOAD BALANCING ============== 16922.4 LDB: ============== END OF LOAD BALANCING =============== 16922.4 LDB: =============== DONE WITH MIGRATION ================ 16922.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16922.7 LDB: Largest compute 2939 load 0.040877 is 13.6% of average load 0.300214 LDB: Average compute 0.010265 is 3.4% of average load 0.300214 LDB: TIME 16922.8 LOAD: AVG 0.300214 MAX 0.32004 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16922.8 LOAD: AVG 0.300214 MAX 0.32004 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16922.8 LOAD: AVG 0.300214 MAX 0.316424 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16922.8 LDB: =============== DONE WITH MIGRATION ================ 16922.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44461000 196.425 -58.3123 465.23 -58.3123 310.606 213.199 465.23 213.199 -225.158 GPRESSURE: 44461000 232.926 -96.3879 296.614 -142.67 324.213 95.928 472.688 160.548 -99.521 PRESSAVG: 44461000 21.2567 -56.7083 10.4356 -56.7083 -26.648 -20.8087 10.4356 -20.8087 -0.965586 GPRESSAVG: 44461000 22.9468 -55.915 11.0144 -57.1554 -26.7753 -21.1174 8.72486 -23.6522 -2.83422 TIMING: 44461000 CPU: 16923, 0.00843928/step Wall: 16923, 0.00843928/step, 12.9848 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44461000 1898.2719 10367.5552 6860.3990 71.8384 -67793.7031 -614.6257 0.0000 0.0000 21849.3242 -27360.9401 308.8115 -49210.2643 -27197.3160 309.0846 93.9577 152.5392 311372.4618 -2.1190 -2.2209 PRESSURE: 44461500 -233.721 538.343 -281.244 538.343 -745.175 109.718 -281.244 109.718 -64.2166 GPRESSURE: 44461500 -227.393 432.431 -355.312 493.028 -818.927 -10.0206 -252.9 98.0368 26.7319 PRESSAVG: 44461500 4.97335 -61.2318 -18.0854 -61.2318 -9.45047 -56.3132 -18.0854 -56.3132 45.7268 GPRESSAVG: 44461500 4.42595 -58.1815 -19.7884 -62.0794 -9.07523 -57.981 -18.6501 -55.3346 45.8867 TIMING: 44461500 CPU: 16927.2, 0.00850393/step Wall: 16927.2, 0.00850393/step, 13.0831 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44461500 1870.9019 10308.3810 6912.5277 88.7492 -67756.5079 -689.1028 0.0000 0.0000 21961.9825 -27303.0684 310.4038 -49265.0509 -27140.5355 310.3641 -347.7040 -339.8628 310185.8252 13.7499 13.7458 PRESSURE: 44462000 17.5826 216.973 212.594 216.973 270.63 -121.6 212.594 -121.6 387.35 GPRESSURE: 44462000 17.5051 194.308 413.271 84.1533 251.985 -4.53751 69.5462 -150.315 434.912 PRESSAVG: 44462000 1.02182 -102.928 18.4403 -102.928 39.6541 -80.5853 18.4403 -80.5853 -8.59225 GPRESSAVG: 44462000 1.08029 -104.641 20.2517 -103.861 40.8233 -79.2726 20.0127 -79.7765 -9.99196 TIMING: 44462000 CPU: 16931.4, 0.0083904/step Wall: 16931.4, 0.0083904/step, 12.9072 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44462000 1815.7818 10193.6322 6871.9048 74.4889 -67689.3328 -550.8023 0.0000 0.0000 21975.0888 -27309.2385 310.5890 -49284.3273 -27133.7101 309.6672 225.1876 234.8006 310691.8483 10.6946 10.6372 LDB: ============= START OF LOAD BALANCING ============== 16935.9 LDB: ============== END OF LOAD BALANCING =============== 16935.9 LDB: =============== DONE WITH MIGRATION ================ 16936 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16936.3 LDB: Largest compute 2970 load 0.042532 is 14.1% of average load 0.301204 LDB: Average compute 0.010291 is 3.4% of average load 0.301204 LDB: TIME 16936.3 LOAD: AVG 0.301204 MAX 0.323816 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16936.3 LOAD: AVG 0.301204 MAX 0.323816 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16936.3 LOAD: AVG 0.301204 MAX 0.317706 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16936.3 LDB: =============== DONE WITH MIGRATION ================ 16936.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44462500 119.901 -40.4853 87.2796 -40.4853 324.804 -301.013 87.2796 -301.013 -471.291 GPRESSURE: 44462500 209.286 -138.687 221.521 79.1058 366.725 -308.313 102.711 -313.582 -465.665 PRESSAVG: 44462500 -15.012 -40.9943 72.2352 -40.9943 54.4821 48.3241 72.2352 48.3241 28.8793 GPRESSAVG: 44462500 -15.9312 -41.517 71.0819 -37.3902 55.1741 46.6946 74.4457 48.414 29.5012 TIMING: 44462500 CPU: 16935.7, 0.00853932/step Wall: 16935.7, 0.00853932/step, 13.1351 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44462500 1850.8903 10344.1168 6920.1595 85.0326 -67903.3259 -554.4064 0.0000 0.0000 21970.3659 -27287.1673 310.5223 -49257.5332 -27121.8451 310.0180 -8.8619 36.7822 310265.8904 22.7831 22.9147 PRESSURE: 44463000 -237.901 -238.022 -62.6419 -238.022 170.304 120.466 -62.6419 120.466 -312.57 GPRESSURE: 44463000 -171.765 31.083 3.40011 -273.867 108.337 69.3002 -128.573 -59.2354 -263.195 PRESSAVG: 44463000 -14.5037 7.59067 113.129 7.59067 53.0859 -21.6764 113.129 -21.6764 -7.78623 GPRESSAVG: 44463000 -13.449 8.74842 112.079 6.32429 52.6907 -21.2298 114.724 -23.403 -7.9099 TIMING: 44463000 CPU: 16939.9, 0.00845405/step Wall: 16939.9, 0.00845405/step, 13.0028 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44463000 1872.6966 10270.7469 6885.6526 79.0751 -67535.2912 -788.9234 0.0000 0.0000 22073.3142 -27142.7291 311.9773 -49216.0434 -26977.3987 309.9832 -126.7225 -108.8741 309984.6915 10.2653 10.4439 PRESSURE: 44463500 -469.419 -302.14 21.7298 -302.14 -514.94 -271.597 21.7298 -271.597 -435.581 GPRESSURE: 44463500 -448.65 -251.425 83.2755 -181.761 -411.206 -208.827 -81.4608 -43.2511 -472.974 PRESSAVG: 44463500 14.9468 21.7977 61.8766 21.7977 38.2898 -62.9227 61.8766 -62.9227 31.9076 GPRESSAVG: 44463500 12.6713 19.102 63.7741 20.9913 39.9396 -62.1776 60.375 -60.5846 31.4169 TIMING: 44463500 CPU: 16944.1, 0.00843681/step Wall: 16944.1, 0.00843681/step, 12.9751 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44463500 1820.2430 10247.3215 6937.1091 85.9077 -67643.5133 -728.7051 0.0000 0.0000 22043.0921 -27238.5450 311.5502 -49281.6371 -27071.6764 310.6426 -473.3130 -444.2765 311064.3500 28.3814 28.0093 LDB: ============= START OF LOAD BALANCING ============== 16949.5 LDB: ============== END OF LOAD BALANCING =============== 16949.5 LDB: =============== DONE WITH MIGRATION ================ 16949.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16949.8 LDB: Largest compute 140 load 0.042648 is 14.2% of average load 0.300721 LDB: Average compute 0.010283 is 3.4% of average load 0.300721 LDB: TIME 16949.8 LOAD: AVG 0.300721 MAX 0.319858 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16949.8 LOAD: AVG 0.300721 MAX 0.319858 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16949.8 LOAD: AVG 0.300721 MAX 0.316816 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16949.8 LDB: =============== DONE WITH MIGRATION ================ 16949.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44464000 112.98 -13.6351 256.233 -13.6351 -112.602 167.166 256.233 167.166 -98.1864 GPRESSURE: 44464000 104.179 -180.951 119.804 22.4972 1.4225 166.741 391.97 273.398 -127.964 PRESSAVG: 44464000 10.425 -38.2762 28.9289 -38.2762 -25.3543 -51.7685 28.9289 -51.7685 -24.5988 GPRESSAVG: 44464000 9.98377 -37.1423 26.3295 -39.4076 -25.1194 -53.2175 31.2402 -53.8963 -24.6494 TIMING: 44464000 CPU: 16948.4, 0.00846478/step Wall: 16948.4, 0.00846478/step, 13.017 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44464000 1883.6812 10314.3364 6898.5033 85.1374 -67663.4219 -785.9554 0.0000 0.0000 22002.2746 -27265.4443 310.9733 -49267.7190 -27086.6802 310.3234 -32.6027 -7.4539 310325.6500 -13.1760 -13.2617 PRESSURE: 44464500 -360.473 346.149 -78.0582 346.149 -327.017 162.529 -78.0582 162.529 -158.688 GPRESSURE: 44464500 -300.324 393.297 -60.8537 319.737 -281.392 109.946 59.6725 -34.9593 -258.726 PRESSAVG: 44464500 82.6256 -20.5194 34.362 -20.5194 -99.568 -12.9536 34.362 -12.9536 -17.8493 GPRESSAVG: 44464500 83.9426 -21.4381 32.909 -21.7043 -100.416 -12.4255 32.3298 -9.16944 -18.0402 TIMING: 44464500 CPU: 16952.6, 0.00847155/step Wall: 16952.6, 0.00847155/step, 13.0262 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44464500 1881.4950 10321.2537 6895.0897 82.3836 -67672.8998 -791.8651 0.0000 0.0000 22036.4539 -27248.0889 311.4564 -49284.5428 -27086.5143 309.9924 -282.0594 -280.1475 310818.6696 -11.5972 -11.5044 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 -139.548 394.087 74.0433 394.087 -482.945 -332.866 74.0433 -332.866 -263.089 GPRESSURE: 44465000 -127.922 178.933 39.9646 426.827 -407.542 -270.626 151.173 -77.2763 -214.948 PRESSAVG: 44465000 75.3969 9.25089 -54.2592 9.25089 -61.1565 38.9238 -54.2592 38.9238 -13.8376 GPRESSAVG: 44465000 73.0165 9.05613 -52.9794 10.1244 -61.162 39.3014 -54.1789 37.3443 -13.9154 TIMING: 44465000 CPU: 16956.8, 0.00848215/step Wall: 16956.8, 0.00848215/step, 13.0413 hours remaining, 3856.847656 MB of memory 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 1897.3521 10443.4269 6944.1892 66.7445 -67967.9641 -561.1416 0.0000 0.0000 21893.2901 -27284.1029 309.4329 -49177.3930 -27103.6590 311.0572 -295.1941 -250.1373 311290.5730 0.1343 -0.6870 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44465000 PRESSURE: 44465500 150.633 140.155 0.787876 140.155 -193.97 -482.3 0.787876 -482.3 5.39575 GPRESSURE: 44465500 174.638 92.8662 -50.0905 264.205 -158.838 -136.123 71.1847 -224.481 3.54244 PRESSAVG: 44465500 6.54368 1.57611 -2.12157 1.57611 -19.554 -34.8753 -2.12157 -34.8753 -29.9857 GPRESSAVG: 44465500 6.37674 3.19231 -1.79884 5.11115 -20.7972 -33.318 -3.44493 -33.5689 -29.5147 TIMING: 44465500 CPU: 16961.1, 0.00845141/step Wall: 16961.1, 0.00845141/step, 12.9929 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44465500 1837.4802 10365.8454 6876.5101 89.6517 -67823.3627 -596.7881 0.0000 0.0000 22183.3959 -27067.2675 313.5332 -49250.6634 -26890.7967 310.2267 -12.6470 6.4474 311419.7181 -14.3320 -14.6451 LDB: ============= START OF LOAD BALANCING ============== 16963 LDB: ============== END OF LOAD BALANCING =============== 16963 LDB: =============== DONE WITH MIGRATION ================ 16963 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16963.4 LDB: Largest compute 87 load 0.041703 is 13.9% of average load 0.299676 LDB: Average compute 0.010245 is 3.4% of average load 0.299676 LDB: TIME 16963.4 LOAD: AVG 0.299676 MAX 0.325086 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16963.4 LOAD: AVG 0.299676 MAX 0.325086 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16963.4 LOAD: AVG 0.299676 MAX 0.316026 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16963.4 LDB: =============== DONE WITH MIGRATION ================ 16963.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44466000 -48.0802 37.4775 271.556 37.4775 -511.693 259.17 271.556 259.17 -100.105 GPRESSURE: 44466000 -252.594 15.7622 247.803 51.4235 -304.713 239.357 285.683 495.481 -115.504 PRESSAVG: 44466000 4.42159 -10.8408 -49.5485 -10.8408 -13.0964 -13.6107 -49.5485 -13.6107 -14.7372 GPRESSAVG: 44466000 2.44124 -12.9213 -48.711 -12.1555 -13.0496 -14.4874 -50.1121 -12.6683 -12.7809 TIMING: 44466000 CPU: 16965.3, 0.00846034/step Wall: 16965.3, 0.00846034/step, 13.0054 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44466000 1893.9292 10227.6524 6912.6286 89.2044 -67585.4706 -654.4327 0.0000 0.0000 22149.8832 -26966.6055 313.0595 -49116.4887 -26801.3721 311.2961 -219.9592 -224.2705 311326.3324 -7.8040 -7.7964 PRESSURE: 44466500 170.905 -309.826 -91.4145 -309.826 652.195 -265.249 -91.4145 -265.249 74.2561 GPRESSURE: 44466500 68.762 -325.617 -123.374 -422.468 830.789 -134.482 -242.263 -33.9017 -33.7549 PRESSAVG: 44466500 50.1748 -35.6912 -37.0931 -35.6912 6.36505 -47.5735 -37.0931 -47.5735 7.23541 GPRESSAVG: 44466500 50.7463 -34.0598 -38.4871 -36.6047 8.91086 -47.9908 -33.5337 -47.1589 6.62077 TIMING: 44466500 CPU: 16969.5, 0.00844719/step Wall: 16969.5, 0.00844719/step, 12.984 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44466500 1860.2653 10228.8735 6919.0413 90.0211 -67531.6629 -707.0841 0.0000 0.0000 21983.7010 -27156.8448 310.7108 -49140.5458 -26988.1319 311.6040 299.1187 288.5987 310904.2605 21.2584 22.0926 PRESSURE: 44467000 -26.7995 -361.763 249.356 -361.763 -34.9048 -120.854 249.356 -120.854 324.628 GPRESSURE: 44467000 19.6838 -107.755 246.015 -157.252 -28.3356 -166.934 -20.6633 -97.7721 313.234 PRESSAVG: 44467000 11.4038 37.9116 -64.5975 37.9116 15.9683 -34.2208 -64.5975 -34.2208 6.76021 GPRESSAVG: 44467000 12.2 37.0489 -64.6784 37.4544 15.2846 -34.1203 -64.2225 -34.9268 6.61101 TIMING: 44467000 CPU: 16973.8, 0.00846071/step Wall: 16973.8, 0.00846071/step, 13.0036 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44467000 1830.1831 10422.4151 6926.1139 74.9408 -67488.5329 -800.6044 0.0000 0.0000 22028.1042 -27007.3801 311.3384 -49035.4843 -26840.2006 310.8406 87.6413 101.5274 310402.1516 11.3774 11.3652 LDB: ============= START OF LOAD BALANCING ============== 16976.6 LDB: ============== END OF LOAD BALANCING =============== 16976.6 LDB: =============== DONE WITH MIGRATION ================ 16976.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16976.9 LDB: Largest compute 388 load 0.041035 is 13.7% of average load 0.300040 LDB: Average compute 0.010273 is 3.4% of average load 0.300040 LDB: TIME 16976.9 LOAD: AVG 0.30004 MAX 0.328984 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16976.9 LOAD: AVG 0.30004 MAX 0.328984 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16976.9 LOAD: AVG 0.30004 MAX 0.316353 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16976.9 LDB: =============== DONE WITH MIGRATION ================ 16976.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44467500 69.7852 83.2267 126.817 83.2267 204.463 354.434 126.817 354.434 -735.374 GPRESSURE: 44467500 43.2593 79.133 89.2902 -31.5749 221.446 392.911 104.695 344.882 -694.082 PRESSAVG: 44467500 47.2614 -8.45546 -17.6625 -8.45546 -62.8951 -16.3439 -17.6625 -16.3439 31.7617 GPRESSAVG: 44467500 46.6831 -8.57528 -19.3384 -6.23626 -61.1293 -17.4475 -20.333 -16.6574 31.4987 TIMING: 44467500 CPU: 16978, 0.00854305/step Wall: 16978, 0.00854305/step, 13.129 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44467500 1851.9461 10262.6742 6896.5599 79.8281 -67666.4851 -770.6991 0.0000 0.0000 22103.8841 -27242.2918 312.4094 -49346.1759 -27066.6599 310.6915 -153.7087 -143.1257 310933.9651 5.3760 5.6842 PRESSURE: 44468000 -205.387 409.954 -140.57 409.954 70.1564 -127.58 -140.57 -127.58 -54.7634 GPRESSURE: 44468000 -192.934 483.449 -320.355 463.17 138.831 20.0151 100.815 -187.525 -58.2282 PRESSAVG: 44468000 93.8802 0.478876 -10.0495 0.478876 -63.9384 2.15308 -10.0495 2.15308 13.0471 GPRESSAVG: 44468000 92.7841 1.69274 -9.56178 -0.888821 -64.0567 1.71679 -11.9376 0.76177 15.1461 TIMING: 44468000 CPU: 16982.3, 0.00844366/step Wall: 16982.3, 0.00844366/step, 12.9751 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44468000 1874.9805 10361.1064 6864.7255 90.4733 -67579.6350 -751.9275 0.0000 0.0000 22020.6879 -27119.5889 311.2335 -49140.2768 -26952.0079 310.0723 -63.3313 -37.4440 311423.1163 14.3296 14.6245 PRESSURE: 44468500 -124.512 -15.0244 411.502 -15.0244 -217.546 240.346 411.502 240.346 227.475 GPRESSURE: 44468500 -66.866 29.3432 464.731 72.7808 -223.901 456.599 251.84 269.704 164.575 PRESSAVG: 44468500 34.5149 36.8883 100.798 36.8883 -33.2231 -14.3627 100.798 -14.3627 1.38843 GPRESSAVG: 44468500 34.7225 35.3424 99.5037 39.4139 -33.6619 -13.568 101.444 -13.1078 1.43215 TIMING: 44468500 CPU: 16986.5, 0.00843528/step Wall: 16986.5, 0.00843528/step, 12.961 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44468500 1900.3175 10385.0179 6937.8829 91.1362 -67811.6691 -758.5261 0.0000 0.0000 21682.4317 -27573.4090 306.4527 -49255.8407 -27398.8072 309.2942 -38.1945 -42.0641 310382.4592 0.8934 0.8309 LDB: ============= START OF LOAD BALANCING ============== 16990.1 LDB: ============== END OF LOAD BALANCING =============== 16990.1 LDB: =============== DONE WITH MIGRATION ================ 16990.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16990.5 LDB: Largest compute 145 load 0.040622 is 13.5% of average load 0.301118 LDB: Average compute 0.010288 is 3.4% of average load 0.301118 LDB: TIME 16990.5 LOAD: AVG 0.301118 MAX 0.326717 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 16990.5 LOAD: AVG 0.301118 MAX 0.326717 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 16990.5 LOAD: AVG 0.301118 MAX 0.317411 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 16990.5 LDB: =============== DONE WITH MIGRATION ================ 16990.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44469000 -208.521 95.6578 -178.851 95.6578 192.479 36.5235 -178.851 36.5235 -106.379 GPRESSURE: 44469000 -145.088 -20.465 -231.921 163.91 246.372 100.88 -67.4921 92.4137 -27.7846 PRESSAVG: 44469000 56.6233 -42.8421 69.4347 -42.8421 -49.9358 4.51716 69.4347 4.51716 -10.4796 GPRESSAVG: 44469000 56.1835 -42.6634 68.9158 -45.121 -49.8506 5.12948 67.0405 6.11582 -10.5112 TIMING: 44469000 CPU: 16990.7, 0.0084601/step Wall: 16990.7, 0.0084601/step, 12.998 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44469000 1847.8939 10312.4808 6913.7812 96.7391 -67899.0027 -665.6492 0.0000 0.0000 21938.8041 -27454.9527 310.0762 -49393.7568 -27279.6868 308.2163 -40.8070 24.4997 310275.7023 -1.2641 -1.3928 PRESSURE: 44469500 -253.796 -47.5494 -346.842 -47.5494 -420.786 -276.854 -346.842 -276.854 551.485 GPRESSURE: 44469500 -187.042 -129.229 -416.799 52.0542 -345.867 -303.211 -349.288 -236.114 492.991 PRESSAVG: 44469500 90.4635 -19.4683 33.3987 -19.4683 -46.6863 31.5452 33.3987 31.5452 19.935 GPRESSAVG: 44469500 90.3975 -21.2322 31.8276 -20.9096 -47.4282 31.1603 35.5564 32.2437 19.7408 TIMING: 44469500 CPU: 16994.9, 0.00843474/step Wall: 16994.9, 0.00843474/step, 12.9579 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44469500 1847.1781 10322.1277 6946.0472 85.8533 -67825.2299 -747.5148 0.0000 0.0000 21898.2156 -27473.3228 309.5025 -49371.5384 -27306.1543 309.5505 -41.0322 -13.3059 310512.5599 21.2374 20.9034 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 -386.514 143.037 -3.47207 143.037 -492.476 414.146 -3.47207 414.146 688.848 GPRESSURE: 44470000 -282.287 86.518 33.4466 4.58764 -387.4 446.194 -218.037 266.984 557.504 PRESSAVG: 44470000 2.95894 -17.2868 4.13184 -17.2868 -47.4607 -60.6533 4.13184 -60.6533 -38.3371 GPRESSAVG: 44470000 2.42496 -17.0619 3.27861 -17.7169 -46.4327 -60.1388 3.17216 -60.4055 -36.3435 TIMING: 44470000 CPU: 16999.2, 0.0085705/step Wall: 16999.2, 0.0085705/step, 13.1652 hours remaining, 3856.847656 MB of memory 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 1841.6601 10356.8561 6888.2079 81.9959 -67758.9387 -775.7274 0.0000 0.0000 21994.1321 -27371.8140 310.8582 -49365.9462 -27211.0319 309.3911 -63.3807 -37.3942 311345.8014 -27.6129 -26.7838 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44470000 LDB: ============= START OF LOAD BALANCING ============== 17003.7 LDB: ============== END OF LOAD BALANCING =============== 17003.7 LDB: =============== DONE WITH MIGRATION ================ 17003.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17004 LDB: Largest compute 103 load 0.040872 is 13.7% of average load 0.299426 LDB: Average compute 0.010201 is 3.4% of average load 0.299426 LDB: TIME 17004 LOAD: AVG 0.299426 MAX 0.319777 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17004 LOAD: AVG 0.299426 MAX 0.319777 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17004.1 LOAD: AVG 0.299426 MAX 0.315889 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17004.1 LDB: =============== DONE WITH MIGRATION ================ 17004.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44470500 -122.192 93.1596 -301.982 93.1596 -416.704 249.122 -301.982 249.122 -643.621 GPRESSURE: 44470500 -71.2533 -1.5464 -227.846 4.29299 -316.298 324.663 -262.923 107.85 -740.074 PRESSAVG: 44470500 -0.263928 -21.6199 -13.0912 -21.6199 -21.1338 1.26004 -13.0912 1.26004 4.92669 GPRESSAVG: 44470500 0.478099 -21.5352 -15.0125 -21.2877 -20.0106 0.716127 -13.3066 1.33183 4.57298 TIMING: 44470500 CPU: 17003.4, 0.00846157/step Wall: 17003.4, 0.00846157/step, 12.9967 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44470500 1946.7506 10334.3938 6924.9297 86.6812 -67689.3586 -651.7492 0.0000 0.0000 22004.4182 -27043.9344 311.0036 -49048.3526 -26864.2526 310.4796 -394.1727 -375.8752 312219.0283 -5.4903 -4.9865 PRESSURE: 44471000 52.268 -56.4588 229.964 -56.4588 -97.2671 51.5422 229.964 51.5422 -394.921 GPRESSURE: 44471000 -62.9541 0.0565569 319.346 -62.2868 -71.4984 49.6085 381.075 105.865 -251.724 PRESSAVG: 44471000 73.5602 37.0247 -26.8132 37.0247 -10.6022 17.285 -26.8132 17.285 30.2906 GPRESSAVG: 44471000 72.3863 35.8165 -26.1454 39.4989 -10.2291 16.175 -28.981 17.0778 29.9138 TIMING: 44471000 CPU: 17007.6, 0.00841457/step Wall: 17007.6, 0.00841457/step, 12.9234 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44471000 1985.7475 10415.6048 6878.6895 82.1185 -67893.2491 -575.8155 0.0000 0.0000 22017.5986 -27089.3057 311.1899 -49106.9043 -26926.9700 311.3215 -146.6399 -128.7254 310524.1032 31.0829 30.6903 PRESSURE: 44471500 66.5266 384.48 145.305 384.48 -10.2772 161.6 145.305 161.6 32.5067 GPRESSURE: 44471500 35.084 319.768 -83.0041 242.424 -117.593 135.217 350.508 215.215 226.319 PRESSAVG: 44471500 -16.019 -3.73173 -11.154 -3.73173 21.3196 -5.06563 -11.154 -5.06563 -1.64546 GPRESSAVG: 44471500 -14.1603 -3.07102 -10.0926 -4.48435 18.4977 -4.58215 -12.5254 -4.35022 -0.0292807 TIMING: 44471500 CPU: 17011.8, 0.00837765/step Wall: 17011.8, 0.00837765/step, 12.8655 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44471500 1907.3049 10372.1644 6841.9287 78.1186 -67669.4582 -684.0667 0.0000 0.0000 21946.0253 -27207.9829 310.1783 -49154.0082 -27036.2226 310.5931 29.5854 47.9369 309513.5991 1.2184 1.4360 LDB: ============= START OF LOAD BALANCING ============== 17017.2 LDB: ============== END OF LOAD BALANCING =============== 17017.2 LDB: =============== DONE WITH MIGRATION ================ 17017.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17017.5 LDB: Largest compute 1458 load 0.040277 is 13.5% of average load 0.298897 LDB: Average compute 0.010213 is 3.4% of average load 0.298897 LDB: TIME 17017.5 LOAD: AVG 0.298897 MAX 0.318352 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17017.5 LOAD: AVG 0.298897 MAX 0.318352 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17017.5 LOAD: AVG 0.298897 MAX 0.314965 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17017.5 LDB: =============== DONE WITH MIGRATION ================ 17017.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44472000 616.301 -189.618 -162.199 -189.618 365.842 153.655 -162.199 153.655 528.318 GPRESSURE: 44472000 608.363 2.50204 -170.568 -155.131 400.343 247.021 37.9789 -1.80333 551.272 PRESSAVG: 44472000 46.59 -9.31115 -41.6118 -9.31115 -95.5929 -28.8331 -41.6118 -28.8331 -18.0676 GPRESSAVG: 44472000 46.9466 -7.35259 -44.3664 -8.79473 -94.8878 -28.6927 -40.1422 -30.7134 -18.2179 TIMING: 44472000 CPU: 17016.1, 0.00845869/step Wall: 17016.1, 0.00845869/step, 12.9888 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44472000 1853.3287 10399.3513 6858.6759 84.6757 -67640.2624 -617.9711 0.0000 0.0000 21802.6146 -27259.5873 308.1513 -49062.2019 -27091.1722 310.2449 503.4869 519.9926 311298.4498 -22.3568 -22.0531 PRESSURE: 44472500 323.074 -72.8259 115.177 -72.8259 -647.972 148.809 115.177 148.809 34.9236 GPRESSURE: 44472500 386.819 -178.891 370.589 -101.488 -286.919 162.509 89.0502 90.4582 -253.415 PRESSAVG: 44472500 61.4884 34.5065 -62.6942 34.5065 -104.439 36.2401 -62.6942 36.2401 15.3388 GPRESSAVG: 44472500 61.4183 33.9033 -61.3521 34.451 -107.686 34.2875 -64.3579 36.352 16.2371 TIMING: 44472500 CPU: 17020.3, 0.0084173/step Wall: 17020.3, 0.0084173/step, 12.9241 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44472500 1881.3314 10246.1574 6819.7016 95.8338 -67543.8003 -734.1451 0.0000 0.0000 22045.8190 -27189.1023 311.5887 -49234.9213 -27009.3130 310.3345 -96.6581 -51.1717 311296.9625 -9.2041 -10.0102 PRESSURE: 44473000 60.9869 -200.466 -113.228 -200.466 -540.776 647.383 -113.228 647.383 -80.6468 GPRESSURE: 44473000 45.7555 -176.06 -39.6767 -222.95 -431.259 568.486 -241.643 511.11 -165.832 PRESSAVG: 44473000 5.36005 -8.2472 -18.0331 -8.2472 55.5968 47.9032 -18.0331 47.9032 0.865308 GPRESSAVG: 44473000 4.22519 -10.5955 -18.6609 -7.46053 55.9358 50.0288 -17.5112 48.0126 0.96202 TIMING: 44473000 CPU: 17024.5, 0.00837611/step Wall: 17024.5, 0.00837611/step, 12.8596 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44473000 1810.9373 10275.4667 6896.9148 87.1712 -67393.7610 -784.4706 0.0000 0.0000 21956.7046 -27151.0370 310.3292 -49107.7416 -26966.6605 310.7582 -186.8121 -183.7787 311738.6566 20.6074 20.3743 PRESSURE: 44473500 -493.303 157.98 480.801 157.98 -200.343 -144.838 480.801 -144.838 58.8172 GPRESSURE: 44473500 -460.717 263.609 367.119 95.7057 -168.197 -231.966 621.81 -195.042 75.876 PRESSAVG: 44473500 -7.03247 -22.072 -28.0348 -22.072 13.0358 46.6382 -28.0348 46.6382 8.58756 GPRESSAVG: 44473500 -5.85022 -23.2717 -28.1646 -22.4026 13.3326 47.0695 -29.3273 48.0282 6.86997 TIMING: 44473500 CPU: 17028.7, 0.00844642/step Wall: 17028.7, 0.00844642/step, 12.9664 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44473500 1857.7764 10274.9990 6915.9464 77.6497 -67699.6107 -739.3300 0.0000 0.0000 21993.2296 -27319.3396 310.8454 -49312.5692 -27143.7212 309.6463 -211.6096 -184.3460 312563.6143 4.8636 4.7841 LDB: ============= START OF LOAD BALANCING ============== 17030.6 LDB: ============== END OF LOAD BALANCING =============== 17030.6 LDB: =============== DONE WITH MIGRATION ================ 17030.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17031 LDB: Largest compute 89 load 0.042763 is 14.3% of average load 0.299510 LDB: Average compute 0.010214 is 3.4% of average load 0.299510 LDB: TIME 17031 LOAD: AVG 0.29951 MAX 0.323968 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17031 LOAD: AVG 0.29951 MAX 0.323968 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17031 LOAD: AVG 0.29951 MAX 0.315835 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17031 LDB: =============== DONE WITH MIGRATION ================ 17031 Info: useSync: 1 useProxySync: 0 PRESSURE: 44474000 418.537 -79.4262 -116.109 -79.4262 285.164 -36.7898 -116.109 -36.7898 -19.976 GPRESSURE: 44474000 386.158 -214.947 -241.045 63.668 190.296 -107.037 -205.592 80.0913 147.579 PRESSAVG: 44474000 -7.49383 -76.5509 18.192 -76.5509 -20.5728 -50.6373 18.192 -50.6373 -20.5575 GPRESSAVG: 44474000 -8.08201 -74.8512 19.9867 -78.8781 -20.8034 -51.6124 18.6768 -50.8064 -20.7063 TIMING: 44474000 CPU: 17032.9, 0.00846313/step Wall: 17032.9, 0.00846313/step, 12.9909 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44474000 1857.4188 10193.2364 6887.0708 89.7623 -67549.4652 -579.1475 0.0000 0.0000 21830.5527 -27270.5717 308.5462 -49101.1243 -27102.6438 308.7243 227.9083 241.3444 312244.7125 -16.2080 -16.5306 PRESSURE: 44474500 3.82665 248.394 -364.067 248.394 -62.3994 -86.8188 -364.067 -86.8188 95.5986 GPRESSURE: 44474500 148.95 311.736 -347.985 125.809 10.0542 -90.8338 -152.955 -158.934 -24.8017 PRESSAVG: 44474500 30.6649 24.8293 51.2962 24.8293 -94.7853 -14.3881 51.2962 -14.3881 -16.762 GPRESSAVG: 44474500 30.1817 23.8779 53.7911 25.2768 -95.5087 -13.9489 52.5204 -13.6564 -17.7497 TIMING: 44474500 CPU: 17037.1, 0.00846957/step Wall: 17037.1, 0.00846957/step, 12.9996 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44474500 1852.5906 10402.2163 6901.3004 64.4327 -67926.7950 -561.1595 0.0000 0.0000 22062.4829 -27204.9316 311.8242 -49267.4145 -27033.5619 310.0223 12.3419 44.7340 309825.6226 -26.9608 -27.6923 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 339.202 -257.054 296.323 -257.054 -27.4698 73.5884 296.323 73.5884 -495.771 GPRESSURE: 44475000 432.846 -594.662 278.558 -145.415 -120.972 47.6104 263.872 -71.7724 -387.253 PRESSAVG: 44475000 26.2262 50.8459 56.6742 50.8459 -0.669086 -5.04172 56.6742 -5.04172 -6.091 GPRESSAVG: 44475000 25.1991 52.8427 55.9483 49.28 -1.17823 -3.40884 53.5171 -6.25677 -7.22324 TIMING: 44475000 CPU: 17041.4, 0.00854859/step Wall: 17041.4, 0.0085486/step, 13.1197 hours remaining, 3856.847656 MB of memory 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 1850.1355 10413.8759 6829.6598 86.5696 -67520.1829 -687.7520 0.0000 0.0000 21644.6149 -27383.0793 305.9182 -49027.6941 -27219.3081 309.2476 -61.3464 -25.1262 311841.5206 6.4887 5.5992 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44475000 LDB: ============= START OF LOAD BALANCING ============== 17044.2 LDB: ============== END OF LOAD BALANCING =============== 17044.2 LDB: =============== DONE WITH MIGRATION ================ 17044.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17044.6 LDB: Largest compute 3054 load 0.040794 is 13.6% of average load 0.299567 LDB: Average compute 0.010239 is 3.4% of average load 0.299567 LDB: TIME 17044.6 LOAD: AVG 0.299567 MAX 0.333261 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17044.6 LOAD: AVG 0.299567 MAX 0.333261 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17044.6 LOAD: AVG 0.299567 MAX 0.315914 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17044.6 LDB: =============== DONE WITH MIGRATION ================ 17044.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44475500 -128.125 -510.057 -2.07458 -510.057 196.523 -24.2654 -2.07458 -24.2654 -192.503 GPRESSURE: 44475500 -252.476 -429.702 58.5326 -350.681 297.966 -18.3504 72.733 -31.6495 -54.6705 PRESSAVG: 44475500 80.7754 3.25444 60.6036 3.25444 -49.4746 36.3565 60.6036 36.3565 -21.9832 GPRESSAVG: 44475500 79.1276 3.78787 60.1542 5.1292 -48.4419 35.4998 60.5964 35.552 -22.4728 TIMING: 44475500 CPU: 17045.7, 0.00849856/step Wall: 17045.7, 0.00849856/step, 13.0417 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44475500 1907.0054 10485.5300 6836.8966 83.0290 -67835.4709 -547.9770 0.0000 0.0000 21910.0057 -27160.9812 309.6692 -49070.9869 -26990.0526 310.1362 -41.3684 -3.0604 311571.5257 3.1059 2.7376 PRESSURE: 44476000 -214.028 8.78636 205.505 8.78636 -687.046 138.423 205.505 138.423 -651.81 GPRESSURE: 44476000 -321.653 -52.9988 206.453 -207.405 -641.481 128.164 275.604 -27.854 -548.672 PRESSAVG: 44476000 77.3254 -27.5517 7.67142 -27.5517 -40.6969 2.70553 7.67142 2.70553 -2.51563 GPRESSAVG: 44476000 77.481 -28.375 6.88095 -26.7795 -39.936 3.54756 7.96058 1.32743 -2.30744 TIMING: 44476000 CPU: 17049.9, 0.00840264/step Wall: 17049.9, 0.00840264/step, 12.8934 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44476000 1864.2811 10338.9663 6848.4504 81.8235 -67591.8237 -846.6876 0.0000 0.0000 21932.9310 -27372.0590 309.9932 -49304.9900 -27202.0409 309.8308 -517.6279 -503.9357 311495.3154 11.3710 11.7458 PRESSURE: 44476500 54.4404 -98.2694 -369.442 -98.2694 -168.914 192.863 -369.442 192.863 414.287 GPRESSURE: 44476500 192.588 -88.5149 -171.606 120.263 -335.673 197.799 -242.181 -85.8836 534.496 PRESSAVG: 44476500 -60.0201 23.1339 16.8199 23.1339 -13.3467 -11.229 16.8199 -11.229 13.6161 GPRESSAVG: 44476500 -60.8751 24.3306 16.2747 23.1907 -14.1913 -11.0071 17.8846 -12.9768 12.7619 TIMING: 44476500 CPU: 17054.1, 0.00842552/step Wall: 17054.1, 0.00842552/step, 12.9273 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44476500 1906.7006 10438.8941 6886.5721 74.5504 -68063.5064 -581.0969 0.0000 0.0000 21941.7937 -27396.0924 310.1185 -49337.8861 -27221.4589 309.8650 99.9378 130.4703 310925.2924 -19.9169 -20.7682 LDB: ============= START OF LOAD BALANCING ============== 17057.7 LDB: ============== END OF LOAD BALANCING =============== 17057.7 LDB: =============== DONE WITH MIGRATION ================ 17057.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17058.1 LDB: Largest compute 3054 load 0.042200 is 14.1% of average load 0.299302 LDB: Average compute 0.010263 is 3.4% of average load 0.299302 LDB: TIME 17058.1 LOAD: AVG 0.299302 MAX 0.321888 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17058.1 LOAD: AVG 0.299302 MAX 0.321888 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17058.1 LOAD: AVG 0.299302 MAX 0.314992 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17058.1 LDB: =============== DONE WITH MIGRATION ================ 17058.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44477000 -20.8513 -29.427 -43.4921 -29.427 -601.772 -591.872 -43.4921 -591.872 -237.957 GPRESSURE: 44477000 -69.769 2.26788 -226.731 55.071 -485.787 -581.382 52.3573 -585.838 -299.416 PRESSAVG: 44477000 -41.9509 20.0239 46.343 20.0239 103.448 25.1778 46.343 25.1778 27.4414 GPRESSAVG: 44477000 -41.8066 21.8191 45.394 18.7423 101.984 27.076 44.6971 27.1923 28.0153 TIMING: 44477000 CPU: 17058.3, 0.0084416/step Wall: 17058.3, 0.0084416/step, 12.9508 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44477000 1852.1882 10422.6619 6876.6880 74.1711 -68070.5553 -706.8336 0.0000 0.0000 21919.5498 -27632.1299 309.8041 -49551.6797 -27456.7608 308.7742 -286.8603 -284.9906 309632.9979 29.6460 29.3976 PRESSURE: 44477500 -239.453 -170.278 2.45651 -170.278 -374.376 216.669 2.45651 216.669 345.562 GPRESSURE: 44477500 -139.337 -314.382 77.1611 -30.898 -253.94 359.734 36.1807 191.211 249.143 PRESSAVG: 44477500 -49.6729 -14.8394 39.5685 -14.8394 35.9387 -21.0298 39.5685 -21.0298 12.7572 GPRESSAVG: 44477500 -49.9229 -15.3439 41.8606 -15.0633 36.5849 -22.2865 36.7457 -18.0606 13.5026 TIMING: 44477500 CPU: 17062.5, 0.0084208/step Wall: 17062.5, 0.0084208/step, 12.9177 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44477500 1886.6187 10459.5952 6886.0487 92.5166 -68008.6855 -516.0217 0.0000 0.0000 21888.8274 -27311.1006 309.3699 -49199.9280 -27142.8169 309.7722 -89.4224 -48.0448 311084.6596 -0.3257 0.0549 PRESSURE: 44478000 -283.209 361.662 -143.349 361.662 72.0452 243.607 -143.349 243.607 -307.245 GPRESSURE: 44478000 -306.497 265.498 -227.308 250.527 154.21 281.258 -31.139 -12.6504 -312.27 PRESSAVG: 44478000 0.276802 -15.4051 -26.5076 -15.4051 25.7674 43.7092 -26.5076 43.7092 13.715 GPRESSAVG: 44478000 0.243224 -14.9673 -28.0186 -15.1451 23.9491 46.0538 -26.9164 39.5435 14.0897 TIMING: 44478000 CPU: 17066.7, 0.00842949/step Wall: 17066.7, 0.00842949/step, 12.9299 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44478000 1903.5266 10455.8706 6866.9558 77.3018 -67549.1104 -682.3234 0.0000 0.0000 21968.4147 -26959.3643 310.4947 -48927.7790 -26780.9751 310.7811 -172.8030 -154.8521 310982.4832 13.2531 12.7607 LDB: ============= START OF LOAD BALANCING ============== 17071.2 LDB: ============== END OF LOAD BALANCING =============== 17071.2 LDB: =============== DONE WITH MIGRATION ================ 17071.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17071.6 LDB: Largest compute 2970 load 0.042886 is 14.3% of average load 0.300346 LDB: Average compute 0.010257 is 3.4% of average load 0.300346 LDB: TIME 17071.6 LOAD: AVG 0.300346 MAX 0.324029 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17071.6 LOAD: AVG 0.300346 MAX 0.324029 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17071.6 LOAD: AVG 0.300346 MAX 0.316762 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17071.6 LDB: =============== DONE WITH MIGRATION ================ 17071.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44478500 -285.874 118.767 -95.1892 118.767 -289.421 -213.042 -95.1892 -213.042 528.785 GPRESSURE: 44478500 -217.485 -21.1356 -102.173 275.986 -217.458 -68.41 -125.205 -95.9858 432.19 PRESSAVG: 44478500 -24.8503 32.0036 36.648 32.0036 63.9441 -24.6279 36.648 -24.6279 -13.6399 GPRESSAVG: 44478500 -24.9237 29.221 34.1895 31.4058 64.6636 -24.0428 38.0711 -20.3745 -15.2297 TIMING: 44478500 CPU: 17070.9, 0.00842992/step Wall: 17070.9, 0.00842992/step, 12.9294 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44478500 1875.2288 10404.8884 6883.9134 83.6032 -67741.3735 -586.7631 0.0000 0.0000 22157.9634 -26922.5393 313.1737 -49080.5027 -26750.2202 311.2562 -15.5035 -0.9176 310790.9991 8.4847 8.1700 PRESSURE: 44479000 -482.568 234.131 -37.802 234.131 -144.23 657.318 -37.802 657.318 204.937 GPRESSURE: 44479000 -470.075 51.8622 -179.869 243.679 -56.1798 593.717 -99.9822 452.788 233.812 PRESSAVG: 44479000 -7.03524 56.6003 -32.9784 56.6003 58.5194 41.5969 -32.9784 41.5969 -22.0775 GPRESSAVG: 44479000 -7.67861 56.3638 -32.3524 57.8489 56.9159 41.8445 -34.7982 38.8775 -19.3956 TIMING: 44479000 CPU: 17075.2, 0.00844487/step Wall: 17075.2, 0.00844487/step, 12.9512 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44479000 1815.9433 10423.6180 6916.5017 89.1650 -67635.3836 -740.9073 0.0000 0.0000 22021.5418 -27109.5212 311.2456 -49131.0631 -26927.0179 311.7938 -140.6207 -97.4808 311125.3134 9.8022 9.9472 PRESSURE: 44479500 -3.12812 18.7603 282.258 18.7603 528.036 -335.226 282.258 -335.226 525.155 GPRESSURE: 44479500 -8.97676 82.1551 233.4 -186.471 664.311 -177.194 183.409 -295.049 462.754 PRESSAVG: 44479500 3.25556 -32.0112 20.231 -32.0112 20.0717 96.3175 20.231 96.3175 -14.3855 GPRESSAVG: 44479500 1.75378 -31.5726 17.8307 -32.4451 21.0404 94.6658 22.0848 98.5467 -14.2095 TIMING: 44479500 CPU: 17079.4, 0.0084129/step Wall: 17079.4, 0.0084129/step, 12.9009 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44479500 1900.2274 10389.2704 6907.4529 79.5692 -67776.6557 -523.6673 0.0000 0.0000 21926.7593 -27097.0439 309.9060 -49023.8032 -26924.4681 310.3104 350.0210 372.6962 311519.8342 2.9806 2.8616 LDB: ============= START OF LOAD BALANCING ============== 17084.7 LDB: ============== END OF LOAD BALANCING =============== 17084.7 LDB: =============== DONE WITH MIGRATION ================ 17084.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17085.1 LDB: Largest compute 89 load 0.041789 is 14.0% of average load 0.299474 LDB: Average compute 0.010233 is 3.4% of average load 0.299474 LDB: TIME 17085.1 LOAD: AVG 0.299474 MAX 0.323473 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17085.1 LOAD: AVG 0.299474 MAX 0.323473 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17085.1 LOAD: AVG 0.299474 MAX 0.315665 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17085.1 LDB: =============== DONE WITH MIGRATION ================ 17085.1 Info: useSync: 1 useProxySync: 0 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 -541.72 -269.519 298.94 -269.519 -472.32 -169.533 298.94 -169.533 113.26 GPRESSURE: 44480000 -387.872 -110.376 -29.9965 -248.22 -358.45 -57.0385 191.02 -176.178 -102.675 PRESSAVG: 44480000 13.4955 -66.7125 18.4463 -66.7125 -30.4321 2.60993 18.4463 2.60993 27.0835 GPRESSAVG: 44480000 14.6838 -67.8148 18.4329 -66.3427 -29.7917 2.07781 17.2534 4.02125 26.4725 TIMING: 44480000 CPU: 17083.6, 0.00850683/step Wall: 17083.6, 0.00850683/step, 13.0438 hours remaining, 3856.847656 MB of memory 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 1895.0680 10465.3158 6823.6347 79.6045 -67638.5382 -859.7236 0.0000 0.0000 22038.3747 -27196.2642 311.4835 -49234.6388 -27026.4837 310.2423 -300.2597 -282.9991 311909.7525 3.3823 3.7882 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44480000 PRESSURE: 44480500 325.789 259.107 104.538 259.107 542.458 200.584 104.538 200.584 324.232 GPRESSURE: 44480500 454.245 320.465 236.547 138.587 512.725 161.879 205.686 246.422 223.737 PRESSAVG: 44480500 -26.3801 19.3012 64.7012 19.3012 -1.34925 -45.6168 64.7012 -45.6168 -13.0663 GPRESSAVG: 44480500 -26.8602 17.7814 65.5452 20.8266 -1.60064 -44.6248 65.0734 -45.1464 -14.7129 TIMING: 44480500 CPU: 17087.9, 0.00847814/step Wall: 17087.9, 0.00847814/step, 12.9986 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44480500 1813.1154 10422.1025 6885.6058 84.5681 -67967.0442 -626.1622 0.0000 0.0000 21879.0780 -27508.7367 309.2321 -49387.8147 -27340.5654 309.4754 397.4929 396.9021 310488.9070 -13.5986 -14.3912 PRESSURE: 44481000 -334.523 30.4869 18.9029 30.4869 -337.877 -85.1481 18.9029 -85.1481 558.326 GPRESSURE: 44481000 -269.231 65.5465 136.587 293.339 -164.179 -38.5898 -163.133 -176.203 450.564 PRESSAVG: 44481000 21.6778 41.8868 6.26136 41.8868 -26.9028 29.1921 6.26136 29.1921 25.5816 GPRESSAVG: 44481000 19.5834 43.7889 5.05688 39.7489 -27.1237 29.9221 7.32656 31.9165 24.5103 TIMING: 44481000 CPU: 17092.1, 0.00846731/step Wall: 17092.1, 0.00846731/step, 12.9808 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44481000 1884.1029 10306.7530 6836.8734 72.4424 -68158.1452 -544.9965 0.0000 0.0000 21737.9267 -27865.0433 307.2371 -49602.9700 -27696.4183 307.9532 -38.0250 5.7181 310219.4298 6.7855 5.6566 PRESSURE: 44481500 139.917 396.195 -52.3114 396.195 410.901 -231.711 -52.3114 -231.711 -431.075 GPRESSURE: 44481500 234.158 286.408 -56.9268 251.613 318.848 -426.214 102.742 -129.728 -420.425 PRESSAVG: 44481500 17.6704 44.9277 8.51197 44.9277 -35.4735 21.8053 8.51197 21.8053 -2.37275 GPRESSAVG: 44481500 17.373 43.5859 8.4344 46.5951 -36.4152 20.9227 7.9298 21.4976 -1.31198 TIMING: 44481500 CPU: 17096.4, 0.00856151/step Wall: 17096.4, 0.00856151/step, 13.1241 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44481500 1856.0798 10234.4022 6838.5069 85.8737 -67699.7917 -623.4412 0.0000 0.0000 21609.7517 -27698.6185 305.4255 -49308.3702 -27518.1738 308.0017 39.9142 44.1939 310358.8278 -6.7253 -6.7847 LDB: ============= START OF LOAD BALANCING ============== 17098.4 LDB: ============== END OF LOAD BALANCING =============== 17098.4 LDB: =============== DONE WITH MIGRATION ================ 17098.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17098.7 LDB: Largest compute 98 load 0.041804 is 13.9% of average load 0.299781 LDB: Average compute 0.010263 is 3.4% of average load 0.299781 LDB: TIME 17098.7 LOAD: AVG 0.299781 MAX 0.333265 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17098.7 LOAD: AVG 0.299781 MAX 0.333265 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17098.7 LOAD: AVG 0.299781 MAX 0.316221 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17098.7 LDB: =============== DONE WITH MIGRATION ================ 17098.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44482000 358.358 162.137 -155.39 162.137 190.991 -193.229 -155.39 -193.229 237.616 GPRESSURE: 44482000 465.658 219.484 21.8664 267.703 237.483 -144.745 -133.017 -154.99 221.616 PRESSAVG: 44482000 -53.7063 5.30138 35.698 5.30138 14.1773 -65.4864 35.698 -65.4864 -27.7316 GPRESSAVG: 44482000 -52.1158 6.92353 36.3828 7.12566 12.8898 -66.5338 36.3154 -63.6572 -27.4683 TIMING: 44482000 CPU: 17100.6, 0.00850723/step Wall: 17100.6, 0.00850723/step, 13.0397 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44482000 1947.7359 10280.0927 6886.6364 86.7214 -67936.1629 -643.4719 0.0000 0.0000 22122.8022 -27255.6464 312.6768 -49378.4486 -27083.0915 308.9953 262.3218 308.2523 309567.7608 -22.4202 -22.2314 PRESSURE: 44482500 901.989 339.348 -411.439 339.348 339.219 -16.6264 -411.439 -16.6264 78.8403 GPRESSURE: 44482500 966.572 209.406 -421.239 124.797 306.949 -127.679 -569.406 138.297 118.393 PRESSAVG: 44482500 -11.2094 4.86661 -65.2459 4.86661 -6.98139 -29.101 -65.2459 -29.101 62.978 GPRESSAVG: 44482500 -10.0073 2.0106 -65.0914 4.89757 -5.26373 -30.7793 -64.6899 -30.6084 64.9694 TIMING: 44482500 CPU: 17104.9, 0.00851216/step Wall: 17104.9, 0.00851216/step, 13.0461 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44482500 1892.3272 10361.7014 6820.1661 85.7577 -67839.7449 -606.9087 0.0000 0.0000 22085.6975 -27201.0039 312.1524 -49286.7014 -27034.2008 311.0964 440.0163 463.9715 309222.7892 14.9291 16.5661 PRESSURE: 44483000 -107.184 -25.2656 -89.988 -25.2656 -355.505 -401.753 -89.988 -401.753 84.5626 GPRESSURE: 44483000 -122.294 55.2983 -188.788 -25.685 -203.252 -295.635 -63.0783 -128.092 1.88356 PRESSAVG: 44483000 -10.7623 12.8644 -43.7906 12.8644 16.2724 -6.15349 -43.7906 -6.15349 18.6586 GPRESSAVG: 44483000 -10.7223 13.1626 -45.3176 13.0653 16.3957 -5.89018 -41.7582 -4.90774 19.1273 TIMING: 44483000 CPU: 17109.1, 0.00844115/step Wall: 17109.1, 0.00844115/step, 12.9361 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44483000 1909.2086 10389.0845 6825.8837 95.4500 -67680.7361 -706.9485 0.0000 0.0000 21928.9955 -27239.0621 309.9376 -49168.0577 -27067.1907 310.9586 -126.0422 -107.8877 311326.8935 8.0563 8.2669 LDB: ============= START OF LOAD BALANCING ============== 17111.9 LDB: ============== END OF LOAD BALANCING =============== 17111.9 LDB: =============== DONE WITH MIGRATION ================ 17111.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17112.3 LDB: Largest compute 1282 load 0.041217 is 13.7% of average load 0.301278 LDB: Average compute 0.010284 is 3.4% of average load 0.301278 LDB: TIME 17112.3 LOAD: AVG 0.301278 MAX 0.325815 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17112.3 LOAD: AVG 0.301278 MAX 0.325815 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17112.3 LOAD: AVG 0.301278 MAX 0.317573 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17112.3 LDB: =============== DONE WITH MIGRATION ================ 17112.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44483500 -940.843 -107.818 137.138 -107.818 -513.219 275.334 137.138 275.334 -440.345 GPRESSURE: 44483500 -853.656 123.849 113.358 -43.5209 -439.565 63.1259 185.771 115.58 -515.871 PRESSAVG: 44483500 -14.6527 -27.6413 68.8446 -27.6413 -32.2515 8.97932 68.8446 8.97932 -1.27431 GPRESSAVG: 44483500 -13.5319 -27.0838 71.3244 -28.8186 -34.9328 10.9759 66.8227 5.27557 -3.35554 TIMING: 44483500 CPU: 17113.3, 0.0084734/step Wall: 17113.3, 0.0084734/step, 12.9843 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44483500 1867.6218 10359.5189 6892.6144 86.6044 -67697.6372 -643.2510 0.0000 0.0000 21815.7405 -27318.7882 308.3369 -49134.5287 -27148.0688 309.9582 -631.4694 -603.0307 311237.9767 -16.0595 -17.2734 PRESSURE: 44484000 -573.135 -240.04 333.82 -240.04 46.4645 -166.147 333.82 -166.147 379.709 GPRESSURE: 44484000 -445.78 -337.906 80.4795 -283.493 103.238 -78.4368 454.003 -221.308 170.718 PRESSAVG: 44484000 21.7357 -36.7455 -28.4283 -36.7455 33.8103 -25.4685 -28.4283 -25.4685 -3.29931 GPRESSAVG: 44484000 22.6413 -34.1426 -28.8518 -35.4022 33.4682 -24.7419 -25.6171 -24.6918 -3.0622 TIMING: 44484000 CPU: 17117.6, 0.00848605/step Wall: 17117.6, 0.00848604/step, 13.0025 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44484000 1869.0196 10388.1450 6874.7390 87.1013 -67412.5335 -885.9825 0.0000 0.0000 21920.5459 -27158.9652 309.8182 -49079.5111 -26986.6772 310.9008 -48.9872 -57.2745 310281.8994 17.4156 17.6824 PRESSURE: 44484500 512.051 -469.62 -225.869 -469.62 623.226 9.00377 -225.869 9.00377 470.783 GPRESSURE: 44484500 501.811 -365.874 -17.7594 -372.315 541.114 -105.837 -138.63 65.626 519.905 PRESSAVG: 44484500 -11.5554 -13.3241 24.021 -13.3241 6.50506 45.6014 24.021 45.6014 25.9932 GPRESSAVG: 44484500 -11.6401 -13.6105 23.7786 -14.3626 5.59066 44.2938 23.2195 47.5553 26.0566 TIMING: 44484500 CPU: 17121.8, 0.00849083/step Wall: 17121.8, 0.00849083/step, 13.0087 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44484500 1898.6938 10383.9535 6857.7341 82.7611 -68055.0113 -341.7739 0.0000 0.0000 21864.8295 -27308.8131 309.0307 -49173.6426 -27144.7493 310.3656 535.3533 520.9436 309966.3002 6.9810 6.6691 LDB: ============= START OF LOAD BALANCING ============== 17125.5 LDB: ============== END OF LOAD BALANCING =============== 17125.5 LDB: =============== DONE WITH MIGRATION ================ 17125.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17125.8 LDB: Largest compute 3054 load 0.042665 is 14.2% of average load 0.300225 LDB: Average compute 0.010270 is 3.4% of average load 0.300225 LDB: TIME 17125.9 LOAD: AVG 0.300225 MAX 0.325264 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17125.9 LOAD: AVG 0.300225 MAX 0.325264 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17125.9 LOAD: AVG 0.300225 MAX 0.316451 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17125.9 LDB: =============== DONE WITH MIGRATION ================ 17125.9 Info: useSync: 1 useProxySync: 0 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 -639.984 -64.037 254.618 -64.037 -155.816 -111.244 254.618 -111.244 114.383 GPRESSURE: 44485000 -627.775 -103.055 167.844 116.689 15.9258 -207.22 39.2611 -258.013 24.9014 PRESSAVG: 44485000 -28.5233 19.1389 22.1894 19.1389 42.7193 1.82456 22.1894 1.82456 23.2786 GPRESSAVG: 44485000 -29.0677 19.6012 20.7214 21.6856 42.8868 2.99647 22.1418 0.895757 24.2817 TIMING: 44485000 CPU: 17126.1, 0.00853684/step Wall: 17126.1, 0.00853684/step, 13.078 hours remaining, 3856.847656 MB of memory 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 1861.1960 10405.1413 6840.3689 77.3404 -67882.4778 -647.0031 0.0000 0.0000 21910.5210 -27434.9133 309.6765 -49345.4343 -27267.0806 310.5605 -227.1393 -195.6492 311143.3765 12.4915 12.7003 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44485000 PRESSURE: 44485500 200.279 16.3376 -130.985 16.3376 290.059 -415.071 -130.985 -415.071 403.584 GPRESSURE: 44485500 380.353 -25.1906 -322.04 -40.0067 216.94 -397.097 -322.232 -346.034 390.089 PRESSAVG: 44485500 24.9724 7.24331 -41.0209 7.24331 35.1592 42.6461 -41.0209 42.6461 -2.84859 GPRESSAVG: 44485500 23.8848 7.49694 -39.6402 4.97896 34.7729 42.879 -41.7464 45.3429 -1.80698 TIMING: 44485500 CPU: 17130.3, 0.00844041/step Wall: 17130.3, 0.00844041/step, 12.9291 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44485500 1899.8565 10379.1026 6945.9422 71.6590 -67824.2539 -535.3523 0.0000 0.0000 21957.6882 -27105.3577 310.3431 -49063.0459 -26942.9185 310.3740 297.9742 329.1271 310631.2848 19.0943 18.9503 PRESSURE: 44486000 379.856 191.281 285.398 191.281 145.085 431.201 285.398 431.201 -27.9134 GPRESSURE: 44486000 483.894 147.958 183.201 140.345 42.7406 414.65 262.594 224.165 15.8494 PRESSAVG: 44486000 -7.76705 -34.573 -81.624 -34.573 61.693 5.75029 -81.624 5.75029 18.315 GPRESSAVG: 44486000 -9.50152 -33.5094 -82.9079 -33.652 60.7577 5.59795 -82.4675 4.87357 17.7696 TIMING: 44486000 CPU: 17134.5, 0.00842906/step Wall: 17134.5, 0.00842906/step, 12.9105 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44486000 1854.5676 10382.4820 6905.9673 84.3975 -67914.3197 -543.8331 0.0000 0.0000 21917.2903 -27313.4482 309.7721 -49230.7385 -27145.5119 310.5624 165.6759 180.8280 309757.7419 24.0803 23.0086 LDB: ============= START OF LOAD BALANCING ============== 17139 LDB: ============== END OF LOAD BALANCING =============== 17139 LDB: =============== DONE WITH MIGRATION ================ 17139 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17139.4 LDB: Largest compute 145 load 0.044889 is 14.9% of average load 0.300421 LDB: Average compute 0.010239 is 3.4% of average load 0.300421 LDB: TIME 17139.4 LOAD: AVG 0.300421 MAX 0.326844 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17139.4 LOAD: AVG 0.300421 MAX 0.326844 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17139.4 LOAD: AVG 0.300421 MAX 0.316167 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17139.4 LDB: =============== DONE WITH MIGRATION ================ 17139.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44486500 428.305 -35.4205 -310.739 -35.4205 314.379 257.05 -310.739 257.05 193.531 GPRESSURE: 44486500 384.713 -42.425 -423.998 228.575 479.966 291.586 -112.24 365.843 194.098 PRESSAVG: 44486500 -19.9842 16.9506 -28.8784 16.9506 28.3371 9.36196 -28.8784 9.36196 11.7211 GPRESSAVG: 44486500 -18.7413 17.9188 -29.9627 17.1818 30.1363 10.5319 -26.6681 9.32604 10.5357 TIMING: 44486500 CPU: 17138.8, 0.00848451/step Wall: 17138.8, 0.00848451/step, 12.9943 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44486500 1861.6940 10358.3353 6874.5516 91.1966 -68083.3059 -486.9167 0.0000 0.0000 22049.3273 -27335.1178 311.6383 -49384.4451 -27151.2910 309.9911 312.0714 352.9256 309594.3606 6.6913 7.3103 PRESSURE: 44487000 -321.606 133.811 8.67049 133.811 353.01 -283.254 8.67049 -283.254 -138.129 GPRESSURE: 44487000 -264.145 271.886 14.54 115.423 337.052 -306.777 151.449 -357.233 -84.8051 PRESSAVG: 44487000 -58.1334 -9.9975 -37.5358 -9.9975 65.9512 -3.45639 -37.5358 -3.45639 -25.1036 GPRESSAVG: 44487000 -59.7927 -8.47138 -36.3912 -11.2206 66.7461 -3.89004 -37.2728 -1.43505 -25.5413 TIMING: 44487000 CPU: 17143, 0.00849015/step Wall: 17143, 0.00849015/step, 13.0017 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44487000 1858.6306 10341.6842 6875.2427 79.4687 -67891.8063 -485.5801 0.0000 0.0000 21945.7184 -27276.6419 310.1739 -49222.3602 -27102.1649 309.2273 -35.5748 -3.9662 309970.5813 -5.7620 -6.1960 PRESSURE: 44487500 -728.375 -175.42 198.376 -175.42 -678.826 121.228 198.376 121.228 -177.414 GPRESSURE: 44487500 -669.177 -201.172 97.9783 -78.6618 -609.735 144.436 175.216 87.5388 -202.628 PRESSAVG: 44487500 -25.0034 -18.691 -48.0381 -18.691 -3.86301 55.4162 -48.0381 55.4162 25.6115 GPRESSAVG: 44487500 -23.7404 -21.5978 -46.9647 -19.3313 -1.11797 54.6951 -50.17 57.1863 24.4057 TIMING: 44487500 CPU: 17147.3, 0.0085158/step Wall: 17147.3, 0.0085158/step, 13.0398 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44487500 1865.1479 10377.6835 6900.4889 88.3370 -67670.4702 -795.2118 0.0000 0.0000 21822.1898 -27411.8348 308.4280 -49234.0246 -27239.3743 309.3712 -528.2051 -493.8465 309380.4578 -1.0850 -0.1509 LDB: ============= START OF LOAD BALANCING ============== 17152.7 LDB: ============== END OF LOAD BALANCING =============== 17152.7 LDB: =============== DONE WITH MIGRATION ================ 17152.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17153 LDB: Largest compute 278 load 0.040537 is 13.5% of average load 0.299273 LDB: Average compute 0.010256 is 3.4% of average load 0.299273 LDB: TIME 17153 LOAD: AVG 0.299273 MAX 0.321121 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17153 LOAD: AVG 0.299273 MAX 0.321121 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17153 LOAD: AVG 0.299273 MAX 0.315624 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17153 LDB: =============== DONE WITH MIGRATION ================ 17153 Info: useSync: 1 useProxySync: 0 PRESSURE: 44488000 -567.044 -415.993 30.3131 -415.993 -391.459 -48.784 30.3131 -48.784 -161.706 GPRESSURE: 44488000 -404.073 -298.537 158.531 -398.159 -416.275 5.75385 105.212 111.995 -228.367 PRESSAVG: 44488000 -8.08844 -18.8781 -29.9994 -18.8781 5.95965 24.4346 -29.9994 24.4346 -16.7552 GPRESSAVG: 44488000 -8.23876 -18.5215 -30.517 -18.9597 5.1669 24.7971 -27.4809 22.9214 -17.1387 TIMING: 44488000 CPU: 17151.5, 0.00852963/step Wall: 17151.5, 0.00852963/step, 13.0598 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44488000 1837.5145 10346.0779 6868.9534 88.2946 -68018.9532 -709.5461 0.0000 0.0000 21984.1639 -27603.4949 310.7173 -49587.6588 -27429.9466 308.9837 -373.4031 -349.5717 310229.8208 -6.2947 -6.7369 PRESSURE: 44488500 -399.65 170.447 180.04 170.447 -53.3038 17.4211 180.04 17.4211 703.432 GPRESSURE: 44488500 -228.918 244.182 173.721 248.375 -14.012 119.207 166.268 -61.5646 482.325 PRESSAVG: 44488500 -58.7433 40.6746 -27.5956 40.6746 30.5709 -31.563 -27.5956 -31.563 -1.98641 GPRESSAVG: 44488500 -60.986 39.3831 -28.2318 40.5522 32.2422 -32.3663 -29.3738 -29.0205 -1.42042 TIMING: 44488500 CPU: 17155.8, 0.00844883/step Wall: 17155.8, 0.00844883/step, 12.9349 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44488500 1873.4780 10394.7260 6904.2389 86.4593 -67843.2106 -736.6459 0.0000 0.0000 22028.7682 -27292.1862 311.3477 -49320.9544 -27107.3059 309.9903 83.4927 79.7984 310346.7349 -10.0530 -10.0547 PRESSURE: 44489000 -304.036 -165.774 -314.951 -165.774 77.8547 273.112 -314.951 273.112 -78.4461 GPRESSURE: 44489000 -116.375 -149.161 -207.085 -206.438 -23.2576 256.818 -174.641 93.3803 -59.7771 PRESSAVG: 44489000 -39.7334 6.47536 -48.5008 6.47536 21.3436 -29.0379 -48.5008 -29.0379 -23.0333 GPRESSAVG: 44489000 -40.2088 4.55583 -47.9655 7.76969 21.683 -27.3671 -49.6756 -30.5326 -22.4197 TIMING: 44489000 CPU: 17160, 0.00847316/step Wall: 17160, 0.00847316/step, 12.971 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44489000 1848.3426 10330.1393 6887.6158 84.4036 -67850.3920 -696.5098 0.0000 0.0000 22047.7036 -27348.6970 311.6154 -49396.4006 -27180.8884 310.5525 -101.5425 -66.4700 308984.4034 -13.8077 -13.6485 PRESSURE: 44489500 8.09115 -377.807 -190.027 -377.807 534.056 135.885 -190.027 135.885 -793.569 GPRESSURE: 44489500 63.4022 -441.729 -254.041 -243.471 494.697 10.6007 -198.019 71.4946 -833.201 PRESSAVG: 44489500 16.268 -32.1415 28.5046 -32.1415 7.38369 29.1603 28.5046 29.1603 -6.09317 GPRESSAVG: 44489500 16.0383 -29.9777 28.0957 -30.7321 7.4197 31.4388 28.1171 27.9742 -7.72915 TIMING: 44489500 CPU: 17164.2, 0.00844365/step Wall: 17164.2, 0.00844364/step, 12.9246 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44489500 1894.5078 10276.2303 6848.8957 84.9152 -67740.7039 -693.7453 0.0000 0.0000 22000.4904 -27329.4099 310.9481 -49329.9002 -27147.5737 309.6686 -83.8073 -91.7006 309049.5977 5.8528 5.2430 LDB: ============= START OF LOAD BALANCING ============== 17166.2 LDB: ============== END OF LOAD BALANCING =============== 17166.2 LDB: =============== DONE WITH MIGRATION ================ 17166.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17166.5 LDB: Largest compute 1480 load 0.041870 is 13.8% of average load 0.302367 LDB: Average compute 0.010301 is 3.4% of average load 0.302367 LDB: TIME 17166.6 LOAD: AVG 0.302367 MAX 0.335517 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17166.6 LOAD: AVG 0.302367 MAX 0.335517 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17166.6 LOAD: AVG 0.302367 MAX 0.318699 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17166.6 LDB: =============== DONE WITH MIGRATION ================ 17166.6 Info: useSync: 1 useProxySync: 0 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 -281.341 -113.994 143.041 -113.994 -220.127 -296.828 143.041 -296.828 -230.36 GPRESSURE: 44490000 -126.713 -81.5516 81.7595 -141.575 -190.851 -375.452 36.4274 -159.295 -329.156 PRESSAVG: 44490000 46.0304 -57.6496 -16.8069 -57.6496 9.83733 -36.187 -16.8069 -36.187 -2.28042 GPRESSAVG: 44490000 47.9148 -58.5632 -17.7544 -57.2852 8.52048 -37.126 -17.3244 -37.0637 -4.01926 TIMING: 44490000 CPU: 17168.5, 0.00853097/step Wall: 17168.5, 0.00853098/step, 13.0571 hours remaining, 3856.847656 MB of memory 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 1942.2183 10519.5599 6871.9571 85.9085 -67660.8964 -793.1112 0.0000 0.0000 21903.6892 -27130.6746 309.5799 -49034.3637 -26962.5884 311.4941 -243.9427 -215.5736 309414.2384 17.8624 17.4720 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44490000 PRESSURE: 44490500 279.331 -458.436 -374.828 -458.436 -288.8 70.0404 -374.828 70.0404 -486.372 GPRESSURE: 44490500 298.218 -371.417 -447.68 -498.277 -322.472 83.0258 -335.304 -20.273 -410.389 PRESSAVG: 44490500 21.5591 -56.6004 -0.11584 -56.6004 9.32846 -5.54141 -0.11584 -5.54141 16.3346 GPRESSAVG: 44490500 20.9592 -54.7019 -0.875256 -57.807 7.32579 -4.45656 -1.59593 -2.48116 19.6463 TIMING: 44490500 CPU: 17172.8, 0.00856383/step Wall: 17172.8, 0.00856383/step, 13.1062 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44490500 1896.4479 10524.5507 6878.8954 80.7710 -67712.9144 -773.4719 0.0000 0.0000 22060.4174 -27045.3039 311.7951 -49105.7213 -26879.0221 311.9601 -165.2801 -144.8811 309976.9433 15.7407 15.9771 PRESSURE: 44491000 -157.026 -157.206 510.937 -157.206 803.828 -216.894 510.937 -216.894 154.363 GPRESSURE: 44491000 -82.3704 -126.802 493.206 -65.0665 721.497 -19.1294 416.378 -334.245 189.675 PRESSAVG: 44491000 -2.10611 9.3151 -1.04927 9.3151 27.7889 -53.2352 -1.04927 -53.2352 17.9256 GPRESSAVG: 44491000 -0.941421 7.36698 -3.05341 10.6473 29.5243 -54.2729 -1.3249 -51.3153 16.9722 TIMING: 44491000 CPU: 17177, 0.00845851/step Wall: 17177, 0.00845851/step, 12.9439 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44491000 1910.3716 10371.9324 6924.4216 80.1331 -67932.7664 -600.3336 0.0000 0.0000 22061.6733 -27184.5680 311.8128 -49246.2413 -27006.2900 312.2957 267.0547 276.2673 309373.7075 14.5361 15.1851 LDB: ============= START OF LOAD BALANCING ============== 17179.8 LDB: ============== END OF LOAD BALANCING =============== 17179.8 LDB: =============== DONE WITH MIGRATION ================ 17179.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17180.2 LDB: Largest compute 87 load 0.041992 is 14.0% of average load 0.300374 LDB: Average compute 0.010265 is 3.4% of average load 0.300374 LDB: TIME 17180.2 LOAD: AVG 0.300374 MAX 0.327479 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17180.2 LOAD: AVG 0.300374 MAX 0.327479 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17180.2 LOAD: AVG 0.300374 MAX 0.316826 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17180.2 LDB: =============== DONE WITH MIGRATION ================ 17180.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44491500 -90.0919 -107.279 -32.5511 -107.279 -564.386 71.0548 -32.5511 71.0548 -612.087 GPRESSURE: 44491500 -128.308 -47.1212 -37.9477 -175.196 -315.88 44.3641 55.3805 -138.483 -708.924 PRESSAVG: 44491500 -47.2918 18.2447 77.7989 18.2447 44.6803 -13.5726 77.7989 -13.5726 33.3007 GPRESSAVG: 44491500 -46.9441 20.0605 77.3005 17.6028 45.3987 -13.1994 76.6823 -13.5901 32.0773 TIMING: 44491500 CPU: 17181.2, 0.00846219/step Wall: 17181.2, 0.00846219/step, 12.9483 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44491500 1827.6840 10377.4894 6845.4444 67.7051 -67767.4052 -775.4420 0.0000 0.0000 22043.1957 -27381.3285 311.5516 -49424.5243 -27190.2006 310.1957 -422.1880 -384.3708 309959.6809 10.2297 10.1773 PRESSURE: 44492000 336.434 -368.676 195.03 -368.676 415.433 9.11685 195.03 9.11685 -412.959 GPRESSURE: 44492000 364.326 -388.724 137.972 -403.179 359.774 87.2519 278.414 62.2266 -336.637 PRESSAVG: 44492000 -25.6414 10.1298 59.0506 10.1298 12.5023 -11.9474 59.0506 -11.9474 10.3401 GPRESSAVG: 44492000 -26.1326 11.1924 59.9243 10.899 12.6618 -10.9823 59.219 -11.4014 8.96835 TIMING: 44492000 CPU: 17185.5, 0.00851857/step Wall: 17185.5, 0.00851858/step, 13.0334 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44492000 1844.3789 10395.3377 6945.5437 82.1842 -67843.0133 -571.9600 0.0000 0.0000 22009.2558 -27138.2731 311.0720 -49147.5289 -26973.3026 310.5540 112.9694 129.1545 311545.5858 -0.9330 -1.5008 PRESSURE: 44492500 -579.004 466.857 -123.588 466.857 -232.95 -586.307 -123.588 -586.307 -812.68 GPRESSURE: 44492500 -454.18 419.461 5.35825 430.637 -273.565 -451.954 54.8922 -470.062 -824.752 PRESSAVG: 44492500 -54.6397 41.036 -32.1377 41.036 60.159 39.3529 -32.1377 39.3529 -22.3387 GPRESSAVG: 44492500 -52.7615 38.7402 -32.1439 42.2403 60.7595 40.8745 -31.6559 37.4415 -21.9889 TIMING: 44492500 CPU: 17189.7, 0.00845093/step Wall: 17189.7, 0.00845093/step, 12.9287 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44492500 1794.9982 10359.5441 6906.0117 81.5673 -67767.3881 -634.1413 0.0000 0.0000 21921.6309 -27337.7773 309.8335 -49259.4083 -27171.5157 310.1400 -541.5446 -517.4991 310524.9969 -5.6064 -4.6636 LDB: ============= START OF LOAD BALANCING ============== 17193.4 LDB: ============== END OF LOAD BALANCING =============== 17193.4 LDB: =============== DONE WITH MIGRATION ================ 17193.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17193.8 LDB: Largest compute 98 load 0.044209 is 14.8% of average load 0.299115 LDB: Average compute 0.010247 is 3.4% of average load 0.299115 LDB: TIME 17193.8 LOAD: AVG 0.299115 MAX 0.326359 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17193.8 LOAD: AVG 0.299115 MAX 0.326359 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17193.8 LOAD: AVG 0.299115 MAX 0.315477 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17193.8 LDB: =============== DONE WITH MIGRATION ================ 17193.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44493000 -362.153 217.288 -180.999 217.288 357.514 203.251 -180.999 203.251 497.104 GPRESSURE: 44493000 -369.485 366.904 -13.8339 299.317 412.574 158.963 -207.178 -60.3046 432.868 PRESSAVG: 44493000 -25.8952 -6.8257 -37.0136 -6.8257 31.3911 -23.6692 -37.0136 -23.6692 9.26761 GPRESSAVG: 44493000 -25.2872 -7.77141 -39.7046 -9.1059 32.6803 -24.5934 -38.2501 -23.7409 8.53075 TIMING: 44493000 CPU: 17194, 0.00851144/step Wall: 17194, 0.00851144/step, 13.0201 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44493000 1900.7521 10428.4361 6981.4772 84.1503 -68005.4356 -525.0446 0.0000 0.0000 21948.1305 -27187.5340 310.2080 -49135.6645 -27020.3660 309.6662 164.1549 158.6522 310553.8946 4.9212 5.3079 PRESSURE: 44493500 -32.0266 -50.1311 82.1336 -50.1311 -245.381 -13.3603 82.1336 -13.3603 -227.449 GPRESSURE: 44493500 -53.2155 168.478 149.8 -111.632 -366.062 -141.205 28.8884 98.1563 -69.9538 PRESSAVG: 44493500 8.69786 5.52233 3.35341 5.52233 17.9456 -1.23456 3.35341 -1.23456 8.24851 GPRESSAVG: 44493500 8.13908 4.59497 4.46107 7.68812 17.4014 -1.2988 4.60244 0.0344158 7.94691 TIMING: 44493500 CPU: 17198.2, 0.00846124/step Wall: 17198.2, 0.00846124/step, 12.9422 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44493500 1855.3340 10453.1705 6870.3192 84.5001 -67712.9471 -716.6152 0.0000 0.0000 21941.2530 -27224.9855 310.1108 -49166.2385 -27063.3283 309.7664 -168.2856 -163.0772 310491.7250 11.6306 11.1625 PRESSURE: 44494000 -369.344 -202.496 -39.8542 -202.496 -10.4062 9.29176 -39.8542 9.29176 222.977 GPRESSURE: 44494000 -191.615 -9.40971 36.3924 -77.6718 11.7157 164.76 96.1849 -95.7897 35.0211 PRESSAVG: 44494000 1.59487 -54.9601 39.5878 -54.9601 -46.1166 44.2064 39.5878 44.2064 -7.90611 GPRESSAVG: 44494000 1.32932 -54.747 37.4312 -55.0092 -46.8617 42.6718 40.507 43.5313 -6.48654 TIMING: 44494000 CPU: 17202.4, 0.00845849/step Wall: 17202.4, 0.0084585/step, 12.9368 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44494000 1879.5526 10339.8602 6900.0171 71.8373 -67801.8438 -616.8165 0.0000 0.0000 22022.4977 -27204.8954 311.2591 -49227.3931 -27024.8824 310.6290 -52.2579 -48.2928 311546.5600 -17.4759 -17.3396 LDB: ============= START OF LOAD BALANCING ============== 17206.9 LDB: ============== END OF LOAD BALANCING =============== 17206.9 LDB: =============== DONE WITH MIGRATION ================ 17207 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17207.3 LDB: Largest compute 3258 load 0.043017 is 14.3% of average load 0.301196 LDB: Average compute 0.010283 is 3.4% of average load 0.301196 LDB: TIME 17207.3 LOAD: AVG 0.301196 MAX 0.326697 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17207.3 LOAD: AVG 0.301196 MAX 0.326697 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17207.3 LOAD: AVG 0.301196 MAX 0.317408 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17207.3 LDB: =============== DONE WITH MIGRATION ================ 17207.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44494500 -696.962 -214.58 -319.936 -214.58 -419.772 83.6797 -319.936 83.6797 -729.795 GPRESSURE: 44494500 -471.397 -156.472 -412.365 -176.328 -532.259 221.422 -64.1139 150.496 -741.265 PRESSAVG: 44494500 14.8458 -5.23288 25.2659 -5.23288 2.19613 -1.62199 25.2659 -1.62199 -8.66054 GPRESSAVG: 44494500 16.1353 -4.4462 24.009 -4.07709 2.51444 -0.0623952 22.6551 -4.84851 -8.72227 TIMING: 44494500 CPU: 17206.7, 0.00850956/step Wall: 17206.7, 0.00850955/step, 13.0137 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44494500 1857.1514 10459.3216 6868.5923 89.6197 -67395.3221 -957.6192 0.0000 0.0000 21929.2149 -27149.0414 309.9407 -49078.2563 -26985.6191 310.4625 -615.5096 -581.6405 310167.4386 2.7938 3.3092 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 141.274 -52.7584 -210.626 -52.7584 -270.827 63.455 -210.626 63.455 574.39 GPRESSURE: 44495000 38.4826 -182.404 -396.635 22.1822 -68.0698 145.08 -329.124 36.7268 527.108 PRESSAVG: 44495000 -46.2573 -12.2819 -38.9523 -12.2819 21.1268 17.0573 -38.9523 17.0573 32.4066 GPRESSAVG: 44495000 -47.2808 -11.7787 -39.0651 -14.5061 20.0493 18.0451 -39.6996 15.6296 30.4635 TIMING: 44495000 CPU: 17211, 0.00857868/step Wall: 17211, 0.00857869/step, 13.1182 hours remaining, 3856.847656 MB of memory 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 1856.2665 10377.3089 6870.1241 78.7139 -67670.4962 -636.6808 0.0000 0.0000 22012.2505 -27112.5130 311.1143 -49124.7635 -26939.3797 310.9211 148.2786 165.8404 312028.5781 2.4253 1.0773 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44495000 PRESSURE: 44495500 -617.344 6.64657 -221.598 6.64657 -156.475 -87.3934 -221.598 -87.3934 -757.658 GPRESSURE: 44495500 -605.931 -79.9121 -293.595 -248.227 -120.506 5.67964 -143.278 -138.207 -747.986 PRESSAVG: 44495500 -9.14899 0.961797 -52.9554 0.961797 -11.484 27.8599 -52.9554 27.8599 1.36859 GPRESSAVG: 44495500 -11.4329 3.22943 -55.2623 0.751853 -10.4104 27.1756 -52.5286 28.2992 1.05914 TIMING: 44495500 CPU: 17215.2, 0.00842389/step Wall: 17215.2, 0.00842389/step, 12.8804 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44495500 1957.1363 10353.6437 6858.0516 75.8298 -67700.7653 -744.8413 0.0000 0.0000 22031.5123 -27169.4328 311.3865 -49200.9452 -26997.0750 310.6203 -510.4925 -491.4741 311631.3781 -6.4215 -6.9281 LDB: ============= START OF LOAD BALANCING ============== 17220.5 LDB: ============== END OF LOAD BALANCING =============== 17220.5 LDB: =============== DONE WITH MIGRATION ================ 17220.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17220.9 LDB: Largest compute 145 load 0.042675 is 14.2% of average load 0.300099 LDB: Average compute 0.010265 is 3.4% of average load 0.300099 LDB: TIME 17220.9 LOAD: AVG 0.300099 MAX 0.325037 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17220.9 LOAD: AVG 0.300099 MAX 0.325037 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17220.9 LOAD: AVG 0.300099 MAX 0.315866 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17220.9 LDB: =============== DONE WITH MIGRATION ================ 17220.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44496000 -429.504 -463.038 -32.7868 -463.038 -160.774 328.937 -32.7868 328.937 511.964 GPRESSURE: 44496000 -296.445 -427.695 71.4405 -247.557 -134.249 200.557 -4.33895 86.8969 477.643 PRESSAVG: 44496000 9.08979 35.6402 22.6024 35.6402 -7.58349 -24.2116 22.6024 -24.2116 -6.82619 GPRESSAVG: 44496000 11.9304 37.4094 22.5333 36.9924 -8.93374 -24.995 22.5646 -22.8659 -8.2383 TIMING: 44496000 CPU: 17219.4, 0.00847833/step Wall: 17219.4, 0.00847833/step, 12.9624 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44496000 1845.0606 10402.9411 6811.8851 85.2606 -67618.8283 -815.1871 0.0000 0.0000 21914.8195 -27374.0484 309.7372 -49288.8679 -27203.3285 310.3274 -26.1048 15.6498 310533.5388 -1.7733 -1.7472 PRESSURE: 44496500 -209.792 -74.208 -104.095 -74.208 562.825 -102.267 -104.095 -102.267 -89.8765 GPRESSURE: 44496500 61.0158 -9.98059 -102.151 -89.0114 368.919 -46.2098 -302.286 -189.611 -91.6334 PRESSAVG: 44496500 -87.3482 6.11558 -38.438 6.11558 69.5275 23.287 -38.438 23.287 -23.8496 GPRESSAVG: 44496500 -86.006 6.50556 -40.7086 4.20846 67.3158 22.0286 -39.2742 21.6632 -22.9102 TIMING: 44496500 CPU: 17223.6, 0.00839505/step Wall: 17223.6, 0.00839505/step, 12.8339 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44496500 1853.4480 10364.0126 6859.9335 78.9978 -67930.3582 -621.7329 0.0000 0.0000 22101.1951 -27294.5041 312.3714 -49395.6992 -27126.5737 309.7312 87.7189 112.7673 310526.9885 -13.8901 -13.8668 PRESSURE: 44497000 602.079 302.007 259.587 302.007 -116.065 -135.545 259.587 -135.545 -351.387 GPRESSURE: 44497000 481.799 178.523 172.092 382.572 94.3403 -64.3058 296.152 -28.9824 -346.708 PRESSAVG: 44497000 6.76233 3.91341 -29.0052 3.91341 19.9681 16.4809 -29.0052 16.4809 6.03774 GPRESSAVG: 44497000 7.73136 4.31054 -28.0716 5.71761 19.4059 16.6479 -28.1238 19.6828 6.36978 TIMING: 44497000 CPU: 17227.8, 0.00841446/step Wall: 17227.8, 0.00841446/step, 12.8624 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44497000 1874.4046 10319.8076 6892.5544 84.1193 -67620.3802 -711.9476 0.0000 0.0000 22023.7322 -27137.7097 311.2766 -49161.4419 -26965.8837 310.2079 44.8754 76.4772 310014.1039 10.9227 11.1690 PRESSURE: 44497500 -29.4757 38.6659 -36.1564 38.6659 -40.7611 -92.9605 -36.1564 -92.9605 -217.708 GPRESSURE: 44497500 -189.082 161.38 4.3323 -78.0596 75.8052 -142.218 -53.5115 117.251 -140.725 PRESSAVG: 44497500 -13.0787 -6.6743 -43.3915 -6.6743 38.9323 6.98881 -43.3915 6.98881 -13.7215 GPRESSAVG: 44497500 -13.3979 -7.77565 -42.5521 -7.81585 37.6562 7.62987 -42.3587 5.445 -13.8454 TIMING: 44497500 CPU: 17232.1, 0.00845167/step Wall: 17232.1, 0.00845167/step, 12.9181 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44497500 1907.1870 10383.0217 6908.0909 85.0992 -67653.3421 -820.3488 0.0000 0.0000 21889.7037 -27300.5884 309.3822 -49190.2921 -27128.1013 311.2479 -95.9815 -84.6673 311217.7134 4.0440 3.4710 LDB: ============= START OF LOAD BALANCING ============== 17234 LDB: ============== END OF LOAD BALANCING =============== 17234 LDB: =============== DONE WITH MIGRATION ================ 17234 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17234.4 LDB: Largest compute 130 load 0.043701 is 14.5% of average load 0.300901 LDB: Average compute 0.010270 is 3.4% of average load 0.300901 LDB: TIME 17234.4 LOAD: AVG 0.300901 MAX 0.330341 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17234.4 LOAD: AVG 0.300901 MAX 0.330341 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17234.4 LOAD: AVG 0.300901 MAX 0.317221 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17234.4 LDB: =============== DONE WITH MIGRATION ================ 17234.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44498000 -98.9852 92.3865 374.523 92.3865 241.43 328.116 374.523 328.116 58.437 GPRESSURE: 44498000 32.5864 -57.6709 203.612 218.61 159.639 403.882 286.824 355.027 117.916 PRESSAVG: 44498000 -54.6556 11.4295 23.3316 11.4295 4.10535 61.5735 23.3316 61.5735 25.3857 GPRESSAVG: 44498000 -54.43 11.2205 23.0302 12.7289 3.71544 62.5907 23.6581 59.5425 25.3298 TIMING: 44498000 CPU: 17236.3, 0.00844631/step Wall: 17236.3, 0.00844632/step, 12.9088 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44498000 1818.6793 10384.8055 6894.0317 90.0147 -67473.5475 -711.8682 0.0000 0.0000 21847.3263 -27150.5582 308.7833 -48997.8845 -26975.7584 310.3711 66.9606 103.3803 311201.2430 -8.3882 -8.4616 PRESSURE: 44498500 501.61 352.938 78.5574 352.938 -691.552 50.7422 78.5574 50.7422 64.9797 GPRESSURE: 44498500 401.602 320.681 -17.2484 418.173 -466.948 167.298 232.758 296.891 2.68809 PRESSAVG: 44498500 -27.2578 16.9307 67.2595 16.9307 37.2542 -15.8174 67.2595 -15.8174 19.8869 GPRESSAVG: 44498500 -27.8401 16.2663 66.7889 19.0435 36.88 -17.2628 66.4713 -13.0994 21.1455 TIMING: 44498500 CPU: 17240.5, 0.00846347/step Wall: 17240.5, 0.00846347/step, 12.9338 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44498500 1858.8175 10423.4581 6863.6558 80.4894 -67548.9454 -724.2402 0.0000 0.0000 22137.1832 -26909.5816 312.8800 -49046.7648 -26730.2638 311.9639 -41.6540 -20.8861 309976.7863 9.9611 10.0618 PRESSURE: 44499000 106.256 28.4853 -104.2 28.4853 -383.159 31.1816 -104.2 31.1816 337.814 GPRESSURE: 44499000 177.261 -43.7377 -131.086 -63.6441 -346.567 -51.8441 -69.8657 -116.715 312.341 PRESSAVG: 44499000 8.90288 0.585256 103.695 0.585256 4.05066 62.0057 103.695 62.0057 20.5181 GPRESSAVG: 44499000 7.20035 -0.410234 104.175 3.03502 4.24238 61.6102 103.68 61.4165 20.485 TIMING: 44499000 CPU: 17244.8, 0.00847421/step Wall: 17244.8, 0.00847421/step, 12.9491 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44499000 1874.5534 10386.3135 6908.7363 84.3383 -67725.4957 -716.5952 0.0000 0.0000 22021.0019 -27167.1476 311.2380 -49188.1494 -27002.4421 311.8505 20.3037 47.6783 310175.8554 11.1572 10.6426 LDB: ============= START OF LOAD BALANCING ============== 17247.6 LDB: ============== END OF LOAD BALANCING =============== 17247.6 LDB: =============== DONE WITH MIGRATION ================ 17247.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17247.9 LDB: Largest compute 145 load 0.041898 is 13.9% of average load 0.301867 LDB: Average compute 0.010283 is 3.4% of average load 0.301867 LDB: TIME 17247.9 LOAD: AVG 0.301867 MAX 0.331478 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17247.9 LOAD: AVG 0.301867 MAX 0.331478 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17247.9 LOAD: AVG 0.301867 MAX 0.318448 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17247.9 LDB: =============== DONE WITH MIGRATION ================ 17247.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44499500 -499.678 -95.9952 -267.943 -95.9952 -61.7941 -13.7727 -267.943 -13.7727 -33.0645 GPRESSURE: 44499500 -448.512 47.1852 -345.37 -120.989 -29.3719 -31.0456 -236.634 233.956 -55.6371 PRESSAVG: 44499500 0.848767 36.7935 39.4208 36.7935 38.3544 51.2086 39.4208 51.2086 -0.0203133 GPRESSAVG: 44499500 2.14278 36.6704 40.1719 36.9775 37.5346 52.6866 40.2628 52.6874 -0.91769 TIMING: 44499500 CPU: 17249, 0.00850747/step Wall: 17249, 0.00850747/step, 12.9987 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44499500 1889.2971 10378.5572 6869.8806 89.9866 -67608.3545 -742.2003 0.0000 0.0000 21859.8452 -27262.9880 308.9602 -49122.8332 -27088.4318 310.6112 -198.1788 -177.8405 309910.1610 13.0610 12.9199 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 139.08 208.124 -246.903 208.124 -248.589 189.051 -246.903 189.051 24.1766 GPRESSURE: 44500000 89.0605 112.15 -166.605 454.997 -135.106 182.173 -273.494 106.063 -46.0639 PRESSAVG: 44500000 -27.6149 41.6227 51.1393 41.6227 55.9368 5.24588 51.1393 5.24588 -3.17291 GPRESSAVG: 44500000 -29.696 41.3715 50.6465 42.6652 57.675 6.44025 52.6449 6.26172 -2.71084 TIMING: 44500000 CPU: 17253.3, 0.00848128/step Wall: 17253.3, 0.00848128/step, 12.9575 hours remaining, 3856.847656 MB of memory 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 1864.2119 10418.9776 6785.1700 79.0839 -67790.3011 -627.0659 0.0000 0.0000 22007.4885 -27262.4351 311.0470 -49269.9237 -27086.7553 309.9090 -28.4440 -30.7032 311206.3445 8.3830 8.4227 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44500000 PRESSURE: 44500500 224.215 237.173 -78.0695 237.173 2.31241 175.493 -78.0695 175.493 389.638 GPRESSURE: 44500500 136.133 418.153 0.748642 243.853 185.356 257.857 108.63 149.368 338.334 PRESSAVG: 44500500 -15.0741 20.7586 10.8288 20.7586 16.2214 -65.4989 10.8288 -65.4989 -4.05599 GPRESSAVG: 44500500 -16.2249 21.9206 10.6081 19.1265 13.9331 -66.5653 10.9574 -66.8507 -3.56428 TIMING: 44500500 CPU: 17257.5, 0.00847005/step Wall: 17257.5, 0.00847005/step, 12.9392 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44500500 1888.0726 10370.8536 6880.0549 79.4409 -67687.8843 -696.6106 0.0000 0.0000 22089.5606 -27076.5122 312.2070 -49166.0728 -26904.8906 311.1930 205.3886 219.9410 310911.2303 -0.9695 -1.9520 LDB: ============= START OF LOAD BALANCING ============== 17261.1 LDB: ============== END OF LOAD BALANCING =============== 17261.1 LDB: =============== DONE WITH MIGRATION ================ 17261.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17261.5 LDB: Largest compute 145 load 0.042907 is 14.3% of average load 0.299803 LDB: Average compute 0.010252 is 3.4% of average load 0.299803 LDB: TIME 17261.5 LOAD: AVG 0.299803 MAX 0.32727 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17261.5 LOAD: AVG 0.299803 MAX 0.32727 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17261.5 LOAD: AVG 0.299803 MAX 0.315982 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17261.5 LDB: =============== DONE WITH MIGRATION ================ 17261.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44501000 162.462 -30.5953 265.912 -30.5953 -204.487 304.986 265.912 304.986 175.66 GPRESSURE: 44501000 173.528 -28.8492 340.703 -104.091 -118.354 234.815 176.047 308.887 58.6964 PRESSAVG: 44501000 -55.4472 21.4921 -17.5263 21.4921 39.8149 -20.6809 -17.5263 -20.6809 6.32582 GPRESSAVG: 44501000 -54.7413 22.279 -18.8524 21.7192 41.2465 -21.1922 -17.1972 -19.8065 5.69442 TIMING: 44501000 CPU: 17261.7, 0.00846679/step Wall: 17261.7, 0.00846679/step, 12.933 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44501000 1855.5798 10284.4949 6888.6124 81.0824 -67573.8064 -659.8366 0.0000 0.0000 21939.6829 -27184.1905 310.0886 -49123.8735 -27015.3717 310.7859 44.5450 37.9568 311325.7255 -3.1021 -2.6002 PRESSURE: 44501500 -247.648 -401.458 145.891 -401.458 -322.908 121.44 145.891 121.44 47.0683 GPRESSURE: 44501500 -85.8516 -326.366 304.032 -295.376 -329.246 168.901 219.122 10.0821 -60.4554 PRESSAVG: 44501500 13.6723 -16.2029 119.271 -16.2029 7.03916 -1.35599 119.271 -1.35599 2.13049 GPRESSAVG: 44501500 14.765 -14.706 119.503 -16.2499 6.01553 -2.16411 117.714 -2.14851 1.30012 TIMING: 44501500 CPU: 17266, 0.00849728/step Wall: 17266, 0.00849728/step, 12.9784 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44501500 1865.9971 10467.2955 6894.4494 89.6306 -67820.9640 -598.4377 0.0000 0.0000 22162.8792 -26939.1499 313.2432 -49102.0291 -26764.5757 311.2250 -174.4959 -158.5177 309942.5798 7.6140 7.3602 PRESSURE: 44502000 -504.363 172.006 143.798 172.006 -248.39 -138.614 143.798 -138.614 -334.35 GPRESSURE: 44502000 -702.014 -11.9372 0.834544 265.32 -182.614 -101.973 158.121 -23.7778 -165.104 PRESSAVG: 44502000 -47.6198 -9.49686 76.7856 -9.49686 59.6327 -9.85571 76.7856 -9.85571 -10.7308 GPRESSAVG: 44502000 -48.3623 -11.9201 77.5143 -9.58006 61.9696 -10.2909 76.4732 -9.43567 -11.4196 TIMING: 44502000 CPU: 17270.2, 0.00844995/step Wall: 17270.2, 0.00844995/step, 12.905 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44502000 1876.4879 10489.7578 6854.8369 88.7613 -67419.6319 -791.2525 0.0000 0.0000 21837.3507 -27063.6900 308.6423 -48901.0406 -26897.8097 311.1317 -362.3678 -349.9108 311299.7227 0.4274 0.7292 LDB: ============= START OF LOAD BALANCING ============== 17274.7 LDB: ============== END OF LOAD BALANCING =============== 17274.7 LDB: =============== DONE WITH MIGRATION ================ 17274.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17275 LDB: Largest compute 87 load 0.042813 is 14.2% of average load 0.301417 LDB: Average compute 0.010265 is 3.4% of average load 0.301417 LDB: TIME 17275 LOAD: AVG 0.301417 MAX 0.324098 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17275 LOAD: AVG 0.301417 MAX 0.324098 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17275 LOAD: AVG 0.301417 MAX 0.317695 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17275.1 LDB: =============== DONE WITH MIGRATION ================ 17275.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44502500 -49.5801 -157.295 -357.552 -157.295 -218.9 23.4781 -357.552 23.4781 -132.751 GPRESSURE: 44502500 -188.299 -0.394046 -393.329 -145.897 -116.169 -24.6365 -116.828 -92.8924 -75.7934 PRESSAVG: 44502500 -19.0391 -83.8328 22.037 -83.8328 0.00587633 -22.1167 22.037 -22.1167 -33.2357 GPRESSAVG: 44502500 -20.2948 -82.6427 20.7011 -85.225 0.78237 -20.4442 23.2332 -21.2003 -33.6988 TIMING: 44502500 CPU: 17274.4, 0.00847579/step Wall: 17274.4, 0.00847579/step, 12.9432 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44502500 1849.1643 10417.5983 6848.1844 84.5197 -67962.6370 -509.1453 0.0000 0.0000 21980.4884 -27291.8272 310.6654 -49272.3156 -27118.7234 309.8434 -133.7435 -126.7538 311198.1574 -17.4230 -17.7371 PRESSURE: 44503000 678.366 389.88 -175.245 389.88 -34.1311 -549.076 -175.245 -549.076 95.6743 GPRESSURE: 44503000 600.979 441.401 -8.36631 415.966 -67.1213 -469.448 -142.057 -415.264 297.631 PRESSAVG: 44503000 -20.7575 -12.7757 50.6179 -12.7757 44.4439 -15.5716 50.6179 -15.5716 24.5726 GPRESSAVG: 44503000 -21.7748 -12.4378 52.2805 -13.8094 43.3829 -17.275 51.5058 -15.8089 25.6186 TIMING: 44503000 CPU: 17278.6, 0.00842538/step Wall: 17278.6, 0.00842538/step, 12.8651 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44503000 1876.6988 10618.0324 6857.6731 82.3806 -67761.7619 -684.1756 0.0000 0.0000 22087.4469 -26923.7057 312.1771 -49011.1526 -26760.5583 310.4387 246.6365 277.1630 310428.1505 16.0864 15.7422 PRESSURE: 44503500 527.777 84.824 -160.781 84.824 480.616 -128.095 -160.781 -128.095 177.843 GPRESSURE: 44503500 446.56 94.758 -26.6809 267.74 512.749 -287.784 -92.8827 -201.192 329.1 PRESSAVG: 44503500 25.4136 -34.5198 42.897 -34.5198 30.9379 -21.5982 42.897 -21.5982 -2.46829 GPRESSAVG: 44503500 22.4908 -33.8068 42.5095 -35.0855 32.7997 -21.7079 43.7555 -19.3744 -1.61925 TIMING: 44503500 CPU: 17282.9, 0.00842926/step Wall: 17282.9, 0.00842926/step, 12.8698 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44503500 1871.7167 10329.9629 6906.6376 90.6819 -68174.3355 -458.5620 0.0000 0.0000 22169.5696 -27264.3289 313.3378 -49433.8984 -27082.0368 311.0237 395.4121 429.4697 309353.3449 17.9611 17.8904 LDB: ============= START OF LOAD BALANCING ============== 17288.2 LDB: ============== END OF LOAD BALANCING =============== 17288.2 LDB: =============== DONE WITH MIGRATION ================ 17288.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17288.6 LDB: Largest compute 3195 load 0.044274 is 14.8% of average load 0.299909 LDB: Average compute 0.010261 is 3.4% of average load 0.299909 LDB: TIME 17288.6 LOAD: AVG 0.299909 MAX 0.32391 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17288.6 LOAD: AVG 0.299909 MAX 0.32391 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17288.6 LOAD: AVG 0.299909 MAX 0.315971 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17288.6 LDB: =============== DONE WITH MIGRATION ================ 17288.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44504000 256.712 -209.357 -421.727 -209.357 263.66 -149.541 -421.727 -149.541 -119.305 GPRESSURE: 44504000 342.633 -208.82 -503.678 -214.251 169.959 -158.796 -285.025 56.2218 -43.1084 PRESSAVG: 44504000 -10.8491 -19.6273 102.182 -19.6273 37.6083 10.9224 102.182 10.9224 6.24382 GPRESSAVG: 44504000 -9.8602 -18.9862 99.802 -18.7519 38.7183 11.7238 101.677 13.6631 5.77239 TIMING: 44504000 CPU: 17287.1, 0.0085353/step Wall: 17287.1, 0.0085353/step, 13.0306 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44504000 1933.4763 10409.6110 6867.9921 84.3990 -67917.5301 -607.6835 0.0000 0.0000 21725.3706 -27504.3646 307.0596 -49229.7352 -27331.4645 309.7737 133.6892 156.4947 310158.5819 11.0010 11.5435 PRESSURE: 44504500 239.251 -296.286 -16.2648 -296.286 114.548 -38.4905 -16.2648 -38.4905 271.874 GPRESSURE: 44504500 291.432 -328.128 -49.1137 -416.561 57.2363 100.564 243.885 -253.975 343.114 PRESSAVG: 44504500 -95.5438 -29.041 47.3129 -29.041 79.9074 -11.9615 47.3129 -11.9615 18.5366 GPRESSAVG: 44504500 -96.5931 -30.9339 48.5894 -26.232 78.6364 -11.5762 46.2162 -12.5051 19.9878 TIMING: 44504500 CPU: 17291.3, 0.00843592/step Wall: 17291.3, 0.00843592/step, 12.8777 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44504500 1892.8226 10399.4849 6876.0454 76.2332 -67669.6059 -682.4997 0.0000 0.0000 21758.0492 -27349.4703 307.5215 -49107.5195 -27176.7802 309.2538 208.5577 230.5943 310018.3108 0.9667 0.6771 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 -627.153 16.9139 -152.612 16.9139 63.8398 103.241 -152.612 103.241 -111.483 GPRESSURE: 44505000 -552.5 -50.6479 -160.046 -31.7991 162.619 20.9749 2.94953 46.4763 -178.595 PRESSAVG: 44505000 2.17717 24.2896 17.6067 24.2896 68.2896 -51.1673 17.6067 -51.1673 7.79318 GPRESSAVG: 44505000 2.11315 25.0998 17.3108 24.1779 69.2096 -51.4262 16.2006 -50.8307 7.21457 TIMING: 44505000 CPU: 17295.6, 0.00846435/step Wall: 17295.6, 0.00846436/step, 12.9199 hours remaining, 3856.847656 MB of memory 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 1861.6299 10298.6105 6861.3500 81.0237 -67411.8630 -721.6512 0.0000 0.0000 21997.0962 -27033.8039 310.9001 -49030.9001 -26851.6641 310.3450 -224.9320 -189.4920 310631.0115 26.0866 26.1791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44505000 PRESSURE: 44505500 -1095.1 -37.6617 64.8399 -37.6617 113.351 -190.052 64.8399 -190.052 -451.131 GPRESSURE: 44505500 -1076.62 -20.2725 -15.8501 -103.849 72.2451 -247.062 175.065 -1.40189 -360.23 PRESSAVG: 44505500 -49.3435 -22.644 12.4064 -22.644 73.1004 40.1058 12.4064 40.1058 18.8454 GPRESSAVG: 44505500 -50.4268 -25.573 15.2605 -23.9753 73.1265 39.4127 11.8749 39.6064 18.0414 TIMING: 44505500 CPU: 17299.8, 0.00843199/step Wall: 17299.8, 0.00843199/step, 12.8693 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44505500 1824.4848 10375.3583 6810.0076 92.4443 -67773.6754 -697.3780 0.0000 0.0000 22270.9559 -27097.8024 314.7707 -49368.7583 -26921.0393 310.9851 -477.6270 -454.8697 312636.5504 14.2008 13.5804 LDB: ============= START OF LOAD BALANCING ============== 17301.8 LDB: ============== END OF LOAD BALANCING =============== 17301.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17301.8 LDB: ============= START OF LOAD BALANCING ============== 17302.1 LDB: Largest compute 1106 load 0.041950 is 14.0% of average load 0.298796 LDB: Average compute 0.010204 is 3.4% of average load 0.298796 LDB: TIME 17302.1 LOAD: AVG 0.298796 MAX 0.320804 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17302.1 LOAD: AVG 0.298796 MAX 0.320804 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17302.1 LOAD: AVG 0.298796 MAX 0.314865 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17302.1 LDB: =============== DONE WITH MIGRATION ================ 17302.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44506000 -372.248 30.9286 -595.375 30.9286 278.489 514.348 -595.375 514.348 -297.77 GPRESSURE: 44506000 -106.04 65.6001 -646.891 10.3421 114.065 478.368 -461.305 411.898 -343.463 PRESSAVG: 44506000 -30.4835 60.4424 37.3449 60.4424 60.4869 6.14707 37.3449 6.14707 7.95836 GPRESSAVG: 44506000 -31.6483 62.6918 37.0137 60.6315 58.1562 4.93349 38.3254 9.14977 9.74814 TIMING: 44506000 CPU: 17304, 0.00845899/step Wall: 17304, 0.00845899/step, 12.9094 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44506000 1923.0383 10258.6622 6835.8885 84.2488 -67713.4400 -525.8793 0.0000 0.0000 21814.1609 -27323.3205 308.3145 -49137.4814 -27163.3939 309.9535 -130.5097 -111.8126 311656.3686 12.6539 12.0854 PRESSURE: 44506500 -60.468 -21.0494 -25.97 -21.0494 159.316 -191.532 -25.97 -191.532 144.723 GPRESSURE: 44506500 -103.853 41.7515 24.7454 51.0058 213.147 -105.212 -83.298 -206.211 192.994 PRESSAVG: 44506500 -0.897915 38.7795 12.1084 38.7795 25.3589 48.6945 12.1084 48.6945 -12.4937 GPRESSAVG: 44506500 -3.2134 38.5944 10.8123 37.0786 27.2548 46.5779 8.01208 50.6382 -13.5152 TIMING: 44506500 CPU: 17308.2, 0.00844068/step Wall: 17308.2, 0.00844068/step, 12.8802 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44506500 1832.8175 10380.3562 6881.7405 78.5963 -67679.1190 -546.7125 0.0000 0.0000 21751.8724 -27300.4486 307.4342 -49052.3211 -27127.8490 309.3733 81.1905 100.7626 309909.7462 3.9891 3.5088 PRESSURE: 44507000 -386.849 -156.575 -242.582 -156.575 416.385 130.562 -242.582 130.562 -92.9209 GPRESSURE: 44507000 -230.834 84.4596 -59.2469 -179.521 260.234 -112.748 -116.252 321.589 -75.8706 PRESSAVG: 44507000 6.93784 11.7504 -66.2009 11.7504 30.1243 -4.12531 -66.2009 -4.12531 5.47184 GPRESSAVG: 44507000 7.4517 12.5319 -65.1652 13.7916 28.3707 -4.418 -65.7507 -4.05575 6.68921 TIMING: 44507000 CPU: 17312.5, 0.00846734/step Wall: 17312.5, 0.00846734/step, 12.9197 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44507000 1822.4773 10388.2015 6844.9247 76.1019 -67635.2779 -851.4451 0.0000 0.0000 21842.4238 -27512.5938 308.7140 -49355.0175 -27326.5484 309.7895 -21.1282 -15.4901 309769.6683 14.1780 14.1705 LDB: ============= START OF LOAD BALANCING ============== 17315.3 LDB: ============== END OF LOAD BALANCING =============== 17315.3 LDB: =============== DONE WITH MIGRATION ================ 17315.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17315.6 LDB: Largest compute 388 load 0.043311 is 14.3% of average load 0.302107 LDB: Average compute 0.010289 is 3.4% of average load 0.302107 LDB: TIME 17315.6 LOAD: AVG 0.302107 MAX 0.330226 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17315.7 LOAD: AVG 0.302107 MAX 0.330226 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17315.7 LOAD: AVG 0.302107 MAX 0.318561 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17315.7 LDB: =============== DONE WITH MIGRATION ================ 17315.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44507500 624.094 -156.125 144.538 -156.125 322.218 140.867 144.538 140.867 -359.577 GPRESSURE: 44507500 685.038 0.600809 186.746 -95.5632 268.379 150.181 217.042 167.705 -341.757 PRESSAVG: 44507500 32.8543 29.1665 -39.3718 29.1665 36.2044 66.0499 -39.3718 66.0499 -3.21189 GPRESSAVG: 44507500 33.0868 30.5954 -38.6021 29.2179 36.436 65.4794 -41.1988 66.397 -2.83715 TIMING: 44507500 CPU: 17316.7, 0.00849877/step Wall: 17316.7, 0.00849877/step, 12.9665 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44507500 1936.2270 10422.1236 6921.7265 76.7406 -67807.9479 -670.7625 0.0000 0.0000 21974.6368 -27147.2558 310.5827 -49121.8926 -26974.6643 310.1563 195.5783 203.8864 309380.4624 21.9489 22.2285 PRESSURE: 44508000 547.079 -40.6825 123.286 -40.6825 265.196 93.3049 123.286 93.3049 -69.7934 GPRESSURE: 44508000 500.34 -109.039 71.9414 -119.623 370.379 137.716 112.802 -58.3238 -98.8003 PRESSAVG: 44508000 42.4856 -45.6673 -11.3126 -45.6673 56.9997 -39.7395 -11.3126 -39.7395 15.0695 GPRESSAVG: 44508000 43.8428 -46.2192 -13.6771 -46.9918 55.8774 -40.3519 -10.9759 -39.745 15.6405 TIMING: 44508000 CPU: 17320.9, 0.00842818/step Wall: 17320.9, 0.00842818/step, 12.8577 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44508000 1852.7003 10265.7380 6882.3519 89.5796 -67753.6294 -476.3172 0.0000 0.0000 21904.8763 -27234.7005 309.5967 -49139.5768 -27064.4221 310.4049 247.4938 257.3061 310054.5839 38.1849 38.4536 PRESSURE: 44508500 12.9057 -101.402 360.373 -101.402 10.726 327.306 360.373 327.306 -65.4181 GPRESSURE: 44508500 4.65493 -103.743 466.351 -280.105 109.659 504.662 424.108 493.376 -59.9228 PRESSAVG: 44508500 -30.1682 -0.113024 48.9657 -0.113024 7.58792 48.1722 48.9657 48.1722 17.4949 GPRESSAVG: 44508500 -27.2396 0.112745 49.4827 -3.43212 6.40331 48.0693 49.1749 50.4361 14.9908 TIMING: 44508500 CPU: 17325.2, 0.00844733/step Wall: 17325.2, 0.00844733/step, 12.8857 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44508500 1838.9272 10384.6418 6854.2122 84.8032 -67931.8549 -519.0884 0.0000 0.0000 21953.1325 -27335.2264 310.2787 -49288.3589 -27160.1514 310.0602 -13.9288 18.1303 309357.7372 -1.6951 -1.9485 LDB: ============= START OF LOAD BALANCING ============== 17328.8 LDB: ============== END OF LOAD BALANCING =============== 17328.8 LDB: =============== DONE WITH MIGRATION ================ 17328.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17329.2 LDB: Largest compute 3054 load 0.041490 is 13.8% of average load 0.300901 LDB: Average compute 0.010278 is 3.4% of average load 0.300901 LDB: TIME 17329.2 LOAD: AVG 0.300901 MAX 0.322507 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17329.2 LOAD: AVG 0.300901 MAX 0.322507 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17329.2 LOAD: AVG 0.300901 MAX 0.317169 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17329.2 LDB: =============== DONE WITH MIGRATION ================ 17329.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44509000 16.58 -226.962 22.7416 -226.962 -271.708 194.407 22.7416 194.407 178.307 GPRESSURE: 44509000 7.57999 -32.8583 -50.6326 -359.439 -80.6302 402.799 25.5179 233.841 45.9601 PRESSAVG: 44509000 29.0675 -40.4527 27.8399 -40.4527 57.3514 -36.4755 27.8399 -36.4755 12.5542 GPRESSAVG: 44509000 28.0917 -40.7879 28.5856 -38.1134 55.2055 -36.4388 28.3939 -36.9393 14.1703 TIMING: 44509000 CPU: 17329.4, 0.00847042/step Wall: 17329.4, 0.00847042/step, 12.9197 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44509000 1925.8457 10425.6877 6828.6592 91.5931 -67842.9090 -734.0866 0.0000 0.0000 21961.4859 -27343.7240 310.3968 -49305.2099 -27176.9450 310.1453 -25.6069 -9.0301 309028.9067 32.9910 32.4891 PRESSURE: 44509500 350.358 112.156 -271.647 112.156 543.847 -153.03 -271.647 -153.03 -218.99 GPRESSURE: 44509500 223.147 21.7262 -405.232 25.0865 744.726 8.72026 -71.5145 -230.48 -304.491 PRESSAVG: 44509500 -146.215 -13.3907 -3.97368 -13.3907 69.5132 6.10699 -3.97368 6.10699 -20.0874 GPRESSAVG: 44509500 -144.337 -13.0216 -4.02402 -14.9042 69.7768 3.36627 -3.29526 6.80361 -19.1304 TIMING: 44509500 CPU: 17333.6, 0.00841103/step Wall: 17333.6, 0.00841103/step, 12.828 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44509500 1819.6155 10361.1549 6824.6373 76.1664 -67390.6550 -783.9646 0.0000 0.0000 21803.1177 -27289.9278 308.1585 -49093.0455 -27124.0985 309.9844 225.0717 221.1273 311433.8973 -32.2632 -31.2302 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 173.825 204.908 68.845 204.908 250.353 -128.819 68.845 -128.819 154.168 GPRESSURE: 44510000 175.828 199.746 12.2828 183.004 366.498 -71.2066 249.993 -238.628 102.369 PRESSAVG: 44510000 -20.0591 48.5712 28.2929 48.5712 19.5254 -2.77902 28.2929 -2.77902 6.68024 GPRESSAVG: 44510000 -21.4996 50.3976 26.122 48.1664 21.3351 -2.99186 27.7661 -0.969711 7.24094 TIMING: 44510000 CPU: 17337.9, 0.00852419/step Wall: 17337.9, 0.00852419/step, 12.9994 hours remaining, 3856.847656 MB of memory 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 1824.2250 10399.9871 6877.5694 75.8733 -67685.6026 -673.2639 0.0000 0.0000 22069.6042 -27111.6075 311.9249 -49181.2117 -26944.4527 311.0519 192.7819 214.8982 309921.3889 2.0488 2.3588 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44510000 LDB: ============= START OF LOAD BALANCING ============== 17342.4 LDB: ============== END OF LOAD BALANCING =============== 17342.4 LDB: =============== DONE WITH MIGRATION ================ 17342.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17342.7 LDB: Largest compute 3258 load 0.043011 is 14.3% of average load 0.300674 LDB: Average compute 0.010236 is 3.4% of average load 0.300674 LDB: TIME 17342.7 LOAD: AVG 0.300674 MAX 0.32819 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17342.7 LOAD: AVG 0.300674 MAX 0.32819 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17342.7 LOAD: AVG 0.300674 MAX 0.317081 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17342.7 LDB: =============== DONE WITH MIGRATION ================ 17342.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44510500 -130.679 17.1934 55.739 17.1934 199.006 158.108 55.739 158.108 64.286 GPRESSURE: 44510500 -36.9452 -116.511 64.4128 48.9532 269.038 168.526 -47.5743 147.414 -57.4262 PRESSAVG: 44510500 -48.386 -0.942288 38.3549 -0.942288 10.1226 -25.7362 38.3549 -25.7362 -17.1127 GPRESSAVG: 44510500 -47.4258 -1.35278 39.839 -1.12692 9.53798 -24.9826 35.5321 -26.2222 -17.6842 TIMING: 44510500 CPU: 17342.1, 0.00848561/step Wall: 17342.1, 0.0084856/step, 12.9394 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44510500 1849.9607 10366.5659 6881.2372 76.6695 -67730.5836 -544.0691 0.0000 0.0000 22026.0936 -27074.1257 311.3099 -49100.2193 -26906.3797 310.9426 44.2042 58.2221 311110.4411 -18.4587 -18.5240 PRESSURE: 44511000 111.732 172.042 167.382 172.042 296.989 -278.99 167.382 -278.99 314.318 GPRESSURE: 44511000 188.689 204.68 216.981 84.5942 202.475 -199.77 316.044 -282.913 383.609 PRESSAVG: 44511000 -48.2591 2.47311 79.466 2.47311 -13.0885 -3.47427 79.466 -3.47427 -3.5737 GPRESSAVG: 44511000 -47.5831 5.27288 79.4287 3.0466 -13.8892 -3.76674 79.5711 -3.7925 -2.49566 TIMING: 44511000 CPU: 17346.3, 0.00844067/step Wall: 17346.3, 0.00844067/step, 12.8697 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44511000 1861.1499 10382.4072 6824.0572 85.9071 -67782.0500 -567.8153 0.0000 0.0000 22024.1469 -27172.1969 311.2824 -49196.3438 -27005.1506 310.5769 241.0131 258.2574 311133.5343 -21.6404 -21.3226 PRESSURE: 44511500 136.543 253.743 -420.307 253.743 -69.8344 -128.221 -420.307 -128.221 -395.495 GPRESSURE: 44511500 92.8647 231.298 -441.573 72.997 -65.492 -206.356 -425.534 160.216 -284.296 PRESSAVG: 44511500 -24.0965 37.7869 63.3506 37.7869 12.482 -12.9124 63.3506 -12.9124 -1.49536 GPRESSAVG: 44511500 -23.0905 38.043 63.9476 39.4123 12.5521 -13.3791 64.5269 -12.5514 0.4569 TIMING: 44511500 CPU: 17350.6, 0.00858153/step Wall: 17350.6, 0.00858153/step, 13.0833 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44511500 1881.3976 10191.0984 6874.9468 80.7732 -67574.4421 -680.6722 0.0000 0.0000 22048.5558 -27178.3424 311.6274 -49226.8982 -27003.9347 310.2531 -109.5954 -85.6411 311247.5949 -4.3699 -3.3605 LDB: ============= START OF LOAD BALANCING ============== 17356 LDB: ============== END OF LOAD BALANCING =============== 17356 LDB: =============== DONE WITH MIGRATION ================ 17356 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17356.3 LDB: Largest compute 103 load 0.041188 is 13.8% of average load 0.298976 LDB: Average compute 0.010236 is 3.4% of average load 0.298976 LDB: TIME 17356.3 LOAD: AVG 0.298976 MAX 0.329983 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17356.3 LOAD: AVG 0.298976 MAX 0.329983 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17356.3 LOAD: AVG 0.298976 MAX 0.31522 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17356.4 LDB: =============== DONE WITH MIGRATION ================ 17356.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44512000 493.594 388.241 -51.4296 388.241 266.398 211.003 -51.4296 211.003 897.365 GPRESSURE: 44512000 658.938 401.163 -93.1078 246.066 269.966 139.462 -137.091 444.986 806.504 PRESSAVG: 44512000 42.1137 21.3403 -10.1585 21.3403 -21.9009 15.2916 -10.1585 15.2916 -20.0074 GPRESSAVG: 44512000 41.8407 23.841 -10.7752 21.8604 -22.2367 15.592 -12.3162 15.0199 -20.4045 TIMING: 44512000 CPU: 17354.9, 0.00854593/step Wall: 17354.9, 0.00854593/step, 13.0278 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44512000 1865.0496 10391.1933 6813.2278 83.1917 -68044.9538 -405.9935 0.0000 0.0000 22008.0693 -27290.2157 311.0552 -49298.2850 -27115.8055 309.9051 552.4523 578.4694 309813.8669 0.0684 -0.2669 PRESSURE: 44512500 245.051 -345.972 -511.118 -345.972 90.527 151.914 -511.118 151.914 -91.4802 GPRESSURE: 44512500 278.884 -245.971 -456.296 -399.828 83.3909 -6.14318 -455.255 138.971 -27.6641 PRESSAVG: 44512500 -60.2923 -18.1479 29.2788 -18.1479 69.543 -3.13846 29.2788 -3.13846 -11.8121 GPRESSAVG: 44512500 -60.4911 -20.7616 29.0595 -17.4035 70.8856 -3.92894 32.7634 -2.96942 -12.6319 TIMING: 44512500 CPU: 17359.1, 0.00839855/step Wall: 17359.1, 0.00839855/step, 12.802 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44512500 1817.1332 10303.2266 6887.5719 88.0338 -68073.4367 -305.5132 0.0000 0.0000 22080.6162 -27202.3681 312.0805 -49282.9843 -27032.3139 310.8674 81.3659 111.5369 309937.5289 -0.8538 -0.7458 PRESSURE: 44513000 -762.796 -102.522 356.57 -102.522 -785.325 109.187 356.57 109.187 -880.006 GPRESSURE: 44513000 -735.932 -190.433 377.386 -58.97 -846.716 222.802 188.227 122.537 -754.129 PRESSAVG: 44513000 -83.4783 42.6578 21.927 42.6578 81.8704 37.7918 21.927 37.7918 -8.63592 GPRESSAVG: 44513000 -81.9209 42.5325 22.0396 40.6436 80.7197 39.0329 19.9184 38.6728 -8.37349 TIMING: 44513000 CPU: 17363.3, 0.00841339/step Wall: 17363.3, 0.00841339/step, 12.8234 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44513000 1896.5545 10373.8880 6867.2186 82.0998 -67503.5804 -808.8832 0.0000 0.0000 22041.8672 -27050.8355 311.5329 -49092.7027 -26878.3733 311.8129 -809.3754 -778.9259 312244.5370 -3.4146 -3.1916 PRESSURE: 44513500 278.311 110.724 80.1617 110.724 362.602 -397.619 80.1617 -397.619 -411.188 GPRESSURE: 44513500 218.46 58.3536 39.3627 34.1224 431.811 -252.534 232.006 -372.216 -378.813 PRESSAVG: 44513500 -48.9633 2.54414 51.7963 2.54414 -8.08054 13.7934 51.7963 13.7934 -8.01598 GPRESSAVG: 44513500 -50.9292 3.18948 50.5281 4.26753 -7.75034 12.7637 54.1838 14.9368 -8.1956 TIMING: 44513500 CPU: 17367.5, 0.00839661/step Wall: 17367.5, 0.00839661/step, 12.7967 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44513500 1913.7463 10416.3458 6878.7614 88.6634 -67674.0196 -639.1993 0.0000 0.0000 21924.9162 -27090.7858 309.8799 -49015.7020 -26922.5414 311.1424 76.5752 90.4861 310277.6797 -21.6866 -22.2917 LDB: ============= START OF LOAD BALANCING ============== 17369.5 LDB: ============== END OF LOAD BALANCING =============== 17369.5 LDB: =============== DONE WITH MIGRATION ================ 17369.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17369.8 LDB: Largest compute 3258 load 0.041882 is 14.0% of average load 0.299903 LDB: Average compute 0.010243 is 3.4% of average load 0.299903 LDB: TIME 17369.8 LOAD: AVG 0.299903 MAX 0.327152 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17369.8 LOAD: AVG 0.299903 MAX 0.327152 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17369.8 LOAD: AVG 0.299903 MAX 0.316285 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17369.8 LDB: =============== DONE WITH MIGRATION ================ 17369.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44514000 87.7907 135.782 404.075 135.782 -247.774 -100.731 404.075 -100.731 -624.482 GPRESSURE: 44514000 101.534 88.8194 285.61 104.909 -133.858 -28.9777 508.176 -128.925 -611.037 PRESSAVG: 44514000 -35.2138 47.105 -33.9063 47.105 -2.81652 12.6594 -33.9063 12.6594 -20.2197 GPRESSAVG: 44514000 -34.178 46.21 -34.2193 46.3084 -5.17034 11.408 -32.2073 12.1372 -19.534 TIMING: 44514000 CPU: 17371.7, 0.00844997/step Wall: 17371.7, 0.00844997/step, 12.8768 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44514000 1937.3475 10347.6843 6916.2250 89.3563 -67773.5773 -560.4355 0.0000 0.0000 21979.0039 -27064.3959 310.6444 -49043.3997 -26894.4776 310.9819 -261.4884 -214.4536 310784.0820 -19.4167 -19.6274 PRESSURE: 44514500 -130.475 -73.8853 -116.862 -73.8853 -310.834 303.818 -116.862 303.818 -690.282 GPRESSURE: 44514500 -192.415 41.3152 43.2819 -192.45 -173.134 209.022 -100.958 201.928 -759.929 PRESSAVG: 44514500 58.0128 42.7582 11.5723 42.7582 -35.3719 -27.9964 11.5723 -27.9964 40.519 GPRESSAVG: 44514500 57.7757 45.098 10.7239 40.8884 -33.0236 -26.7709 12.7618 -27.8346 38.9341 TIMING: 44514500 CPU: 17375.9, 0.00841511/step Wall: 17375.9, 0.00841511/step, 12.8225 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44514500 1851.5027 10475.0106 6922.9623 89.1716 -67766.6679 -713.2494 0.0000 0.0000 21884.7551 -27256.5150 309.3123 -49141.2701 -27092.2623 311.0384 -377.1970 -375.1592 310102.8776 21.0533 21.2287 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 151.735 -30.6826 211.164 -30.6826 275.592 81.0666 211.164 81.0666 694.873 GPRESSURE: 44515000 142.515 -58.1588 380.835 -82.079 280.74 42.7664 164.83 336.461 769.906 PRESSAVG: 44515000 50.4134 -6.04647 23.661 -6.04647 -79.7125 58.1786 23.661 58.1786 10.7832 GPRESSAVG: 44515000 50.9972 -6.68453 24.0262 -4.32097 -78.6813 55.9082 23.9104 58.4156 11.5958 TIMING: 44515000 CPU: 17380.2, 0.00845301/step Wall: 17380.2, 0.00845301/step, 12.8791 hours remaining, 3856.847656 MB of memory 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 1858.1175 10453.9208 6847.2593 88.3956 -67657.4030 -455.6876 0.0000 0.0000 21828.0226 -27037.3748 308.5105 -48865.3974 -26862.6444 310.7654 374.0666 397.7206 310204.7602 -6.1719 -5.3627 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44515000 LDB: ============= START OF LOAD BALANCING ============== 17383 LDB: ============== END OF LOAD BALANCING =============== 17383 LDB: =============== DONE WITH MIGRATION ================ 17383 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17383.3 LDB: Largest compute 2942 load 0.040812 is 13.6% of average load 0.300456 LDB: Average compute 0.010237 is 3.4% of average load 0.300456 LDB: TIME 17383.3 LOAD: AVG 0.300456 MAX 0.330932 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17383.3 LOAD: AVG 0.300456 MAX 0.330932 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17383.3 LOAD: AVG 0.300456 MAX 0.316148 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17383.3 LDB: =============== DONE WITH MIGRATION ================ 17383.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44515500 144.94 96.3375 -170.757 96.3375 -838.618 -195.514 -170.757 -195.514 45.0688 GPRESSURE: 44515500 48.1115 67.161 -28.7464 106.433 -791.73 -198.184 -92.8389 -84.3386 146.256 PRESSAVG: 44515500 -5.14524 16.1996 50.1396 16.1996 -33.7275 83.68 50.1396 83.68 29.6017 GPRESSAVG: 44515500 -2.49577 17.0279 52.3448 15.215 -32.8202 84.7487 48.4104 79.6103 29.8049 TIMING: 44515500 CPU: 17384.4, 0.00844647/step Wall: 17384.4, 0.00844647/step, 12.868 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44515500 1848.7077 10264.2654 6876.8147 83.7229 -67644.2306 -742.1778 0.0000 0.0000 22020.4664 -27292.4313 311.2304 -49312.8977 -27122.0908 309.5145 -216.2032 -199.1210 310489.4935 -3.0903 -1.8370 PRESSURE: 44516000 348.619 279.478 115.57 279.478 78.0654 145.151 115.57 145.151 808.712 GPRESSURE: 44516000 350.989 169.055 44.4971 169.619 197.939 151.962 -125.613 12.3369 811.531 PRESSAVG: 44516000 11.1457 -17.8958 58.0087 -17.8958 -84.8779 10.9928 58.0087 10.9928 14.1415 GPRESSAVG: 44516000 9.17639 -17.8463 56.5817 -16.4286 -84.4199 11.4921 58.8965 10.4248 14.5902 TIMING: 44516000 CPU: 17388.6, 0.00840749/step Wall: 17388.6, 0.00840749/step, 12.8074 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44516000 1839.3944 10212.0598 6871.8739 83.1086 -67692.1827 -553.8350 0.0000 0.0000 21802.0026 -27437.5785 308.1427 -49239.5810 -27269.2361 309.6489 411.7986 453.4863 310762.4021 -19.8636 -20.2178 PRESSURE: 44516500 -210.259 -147.367 -95.753 -147.367 -568.726 50.8239 -95.753 50.8239 488.799 GPRESSURE: 44516500 -127.511 -10.1008 -170.156 103.816 -599.731 182.783 16.5662 96.8368 504.38 PRESSAVG: 44516500 48.22 -12.1739 -0.237225 -12.1739 -50.6544 85.6075 -0.237225 85.6075 -2.22102 GPRESSAVG: 44516500 49.0217 -12.0558 1.3638 -14.281 -52.2604 86.6136 2.14509 83.8437 -1.11865 TIMING: 44516500 CPU: 17392.8, 0.00842395/step Wall: 17392.8, 0.00842395/step, 12.8313 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44516500 1923.4084 10328.8060 6823.3106 76.6074 -67754.1813 -621.6498 0.0000 0.0000 22107.7206 -27115.9781 312.4636 -49223.6987 -26939.9352 309.7254 -96.7284 -74.2876 309963.4851 -1.5518 -1.4525 LDB: ============= START OF LOAD BALANCING ============== 17396.5 LDB: ============== END OF LOAD BALANCING =============== 17396.5 LDB: =============== DONE WITH MIGRATION ================ 17396.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17396.8 LDB: Largest compute 388 load 0.042490 is 14.1% of average load 0.301056 LDB: Average compute 0.010276 is 3.4% of average load 0.301056 LDB: TIME 17396.8 LOAD: AVG 0.301056 MAX 0.326132 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17396.8 LOAD: AVG 0.301056 MAX 0.326132 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17396.8 LOAD: AVG 0.301056 MAX 0.317486 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17396.8 LDB: =============== DONE WITH MIGRATION ================ 17396.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44517000 425.645 10.2614 -208.36 10.2614 619.495 63.5967 -208.36 63.5967 198.746 GPRESSURE: 44517000 292.515 49.1829 -138.257 -0.242616 507.933 18.0018 -84.4525 132.913 414.394 PRESSAVG: 44517000 13.7333 -74.8275 13.612 -74.8275 -2.26397 23.1189 13.612 23.1189 11.2936 GPRESSAVG: 44517000 14.2938 -74.7056 13.4773 -75.0136 -2.47238 24.1015 12.2729 25.3841 12.9266 TIMING: 44517000 CPU: 17397, 0.00849055/step Wall: 17397, 0.00849055/step, 12.9316 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44517000 1853.9352 10526.0217 6899.0900 91.0845 -67692.8182 -690.0957 0.0000 0.0000 21827.0158 -27185.7666 308.4962 -49012.7824 -27012.1373 311.2713 414.6285 404.9474 309056.3319 7.5876 8.2493 PRESSURE: 44517500 -92.4889 43.5919 99.7921 43.5919 -707.042 -155.826 99.7921 -155.826 -260.447 GPRESSURE: 44517500 -179.71 176.96 31.6862 46.674 -588.349 -113.992 137.209 -168.497 -271.362 PRESSAVG: 44517500 3.71497 -47.0304 35.9378 -47.0304 -31.1301 -13.7388 35.9378 -13.7388 5.32541 GPRESSAVG: 44517500 2.73425 -47.8344 34.55 -47.1682 -29.804 -11.6135 37.4499 -14.9411 4.44848 TIMING: 44517500 CPU: 17401.3, 0.00844892/step Wall: 17401.3, 0.00844892/step, 12.867 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44517500 1900.9211 10377.9551 6905.4430 65.9150 -67626.5350 -795.1132 0.0000 0.0000 22046.5098 -27124.9043 311.5985 -49171.4141 -26947.7618 310.6627 -353.3260 -346.4736 310318.0123 -7.3632 -7.5404 PRESSURE: 44518000 -310.122 251.671 745.485 251.671 -12.3931 128.853 745.485 128.853 373.829 GPRESSURE: 44518000 -421.248 184.126 830.4 39.2908 26.9052 142.705 423.535 -75.0791 487.485 PRESSAVG: 44518000 97.2033 21.2866 81.1381 21.2866 -88.9589 -34.2089 81.1381 -34.2089 25.4701 GPRESSAVG: 44518000 96.2917 21.8534 81.3044 23.6142 -89.5025 -33.1948 80.0504 -34.3434 22.5509 TIMING: 44518000 CPU: 17405.5, 0.0084674/step Wall: 17405.5, 0.0084674/step, 12.894 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44518000 1841.1818 10198.4838 6944.7592 94.0684 -67559.2626 -799.1758 0.0000 0.0000 21687.3066 -27592.6386 306.5216 -49279.9452 -27417.1585 309.5086 17.1048 31.0476 310489.4140 11.2382 9.7800 LDB: ============= START OF LOAD BALANCING ============== 17410 LDB: ============== END OF LOAD BALANCING =============== 17410 LDB: =============== DONE WITH MIGRATION ================ 17410 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17410.3 LDB: Largest compute 1106 load 0.042359 is 14.0% of average load 0.301491 LDB: Average compute 0.010252 is 3.4% of average load 0.301491 LDB: TIME 17410.3 LOAD: AVG 0.301491 MAX 0.326428 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17410.4 LOAD: AVG 0.301491 MAX 0.326428 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17410.4 LOAD: AVG 0.301491 MAX 0.318037 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17410.4 LDB: =============== DONE WITH MIGRATION ================ 17410.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44518500 -234.109 335.23 443.035 335.23 -155.066 145.646 443.035 145.646 -105.626 GPRESSURE: 44518500 -181.494 220.803 321.583 423.32 -178.184 16.6213 359.403 113.885 -59.9095 PRESSAVG: 44518500 -14.939 40.2367 43.2284 40.2367 30.6047 -79.4001 43.2284 -79.4001 10.8234 GPRESSAVG: 44518500 -14.2543 40.3583 43.9811 40.7199 28.9609 -80.4637 40.8285 -78.8514 10.5023 TIMING: 44518500 CPU: 17409.7, 0.00849381/step Wall: 17409.7, 0.00849381/step, 12.933 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44518500 1804.7255 10281.8817 6873.9108 90.5675 -67674.8292 -559.0154 0.0000 0.0000 21853.0817 -27329.6774 308.8646 -49182.7591 -27155.2416 309.5429 -164.9336 -139.8627 311455.0352 8.8297 8.4030 PRESSURE: 44519000 824.067 -160.144 -110.505 -160.144 -610.027 138.103 -110.505 138.103 311.701 GPRESSURE: 44519000 567.487 22.0514 -78.6593 -45.2469 -314.759 89.4957 49.4968 151.274 199.017 PRESSAVG: 44519000 -11.1327 34.4268 80.6168 34.4268 -4.48897 -1.60837 80.6168 -1.60837 -20.8695 GPRESSAVG: 44519000 -13.2937 34.5579 79.4364 35.1356 -5.32556 -0.752938 81.4595 -1.27266 -20.5038 TIMING: 44519000 CPU: 17414, 0.00843218/step Wall: 17414, 0.00843218/step, 12.838 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44519000 1811.0836 10342.0477 6925.7919 76.8132 -67710.1502 -657.2230 0.0000 0.0000 22163.3178 -27048.3191 313.2494 -49211.6368 -26883.3122 310.8715 175.2470 150.5817 311015.5503 -12.1637 -13.0410 PRESSURE: 44519500 -148.174 -266.433 201.307 -266.433 25.5372 164.932 201.307 164.932 52.0913 GPRESSURE: 44519500 -59.2119 -20.2739 184.459 -335.397 -86.0962 164.97 250.739 307.225 106.836 PRESSAVG: 44519500 11.2457 -15.226 -11.7449 -15.226 -66.2552 -48.4799 -11.7449 -48.4799 39.9033 GPRESSAVG: 44519500 11.5624 -16.4923 -12.1477 -17.8379 -68.3086 -49.3302 -12.0062 -47.2126 41.2241 TIMING: 44519500 CPU: 17418.2, 0.00848228/step Wall: 17418.2, 0.00848228/step, 12.9131 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44519500 1897.3142 10267.3408 6871.6470 80.2650 -67833.4300 -719.6243 0.0000 0.0000 21861.2378 -27575.2493 308.9799 -49436.4871 -27411.5460 310.3065 -23.5152 -12.8240 310017.5893 -5.0354 -5.1740 LDB: ============= START OF LOAD BALANCING ============== 17423.6 LDB: ============== END OF LOAD BALANCING =============== 17423.6 LDB: =============== DONE WITH MIGRATION ================ 17423.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17423.9 LDB: Largest compute 2970 load 0.041405 is 13.7% of average load 0.301591 LDB: Average compute 0.010262 is 3.4% of average load 0.301591 LDB: TIME 17423.9 LOAD: AVG 0.301591 MAX 0.33352 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17423.9 LOAD: AVG 0.301591 MAX 0.33352 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17423.9 LOAD: AVG 0.301591 MAX 0.318088 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17423.9 LDB: =============== DONE WITH MIGRATION ================ 17423.9 Info: useSync: 1 useProxySync: 0 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 255.671 41.4004 -203.694 41.4004 -544.951 25.0373 -203.694 25.0373 82.4166 GPRESSURE: 44520000 251.475 -21.6449 -152.987 12.6977 -450.191 163.3 -137.978 101.038 100.676 PRESSAVG: 44520000 7.25499 -31.6862 99.5287 -31.6862 -9.71409 36.0091 99.5287 36.0091 15.411 GPRESSAVG: 44520000 6.5627 -31.823 99.3298 -30.5612 -6.4512 38.6215 98.9086 34.7961 14.2452 TIMING: 44520000 CPU: 17422.5, 0.00857533/step Wall: 17422.5, 0.00857533/step, 13.0536 hours remaining, 3856.847656 MB of memory 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 1872.9910 10254.4386 6852.9503 81.3372 -68014.8189 -610.6419 0.0000 0.0000 22037.4234 -27526.3203 311.4701 -49563.7436 -27347.5653 309.2309 -68.9545 -32.6799 310494.3040 4.3173 4.7856 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44520000 PRESSURE: 44520500 372.584 233.701 -30.3106 233.701 191.178 -450.108 -30.3106 -450.108 -159.594 GPRESSURE: 44520500 635.296 18.8599 -156.932 80.6947 71.6672 -252.544 92.365 -500.116 -264.498 PRESSAVG: 44520500 -19.1184 5.76519 53.8067 5.76519 47.0254 33.9003 53.8067 33.9003 0.872262 GPRESSAVG: 44520500 -18.299 4.50308 53.7195 6.43034 45.3104 32.8098 54.8481 35.995 1.96831 TIMING: 44520500 CPU: 17426.7, 0.00849481/step Wall: 17426.7, 0.00849481/step, 12.9298 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44520500 1843.9136 10265.7548 6895.2536 76.7162 -68007.5619 -608.4385 0.0000 0.0000 21747.3295 -27787.0327 307.3700 -49534.3622 -27617.1752 308.3052 134.7228 147.4884 308783.1342 9.5931 9.6599 PRESSURE: 44521000 -278.497 83.4484 83.6131 83.4484 -574.335 -159.792 83.6131 -159.792 -332.609 GPRESSURE: 44521000 -342.845 -3.42316 71.8583 112.973 -523.948 -150.911 258.32 -68.537 -302.552 PRESSAVG: 44521000 33.9635 38.7745 48.2164 38.7745 -89.8531 17.0786 48.2164 17.0786 8.69532 GPRESSAVG: 44521000 33.354 39.7146 46.902 40.5052 -87.7781 16.2611 48.6042 15.3672 9.38292 TIMING: 44521000 CPU: 17431, 0.00850378/step Wall: 17431, 0.00850378/step, 12.9423 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44521000 1908.6412 10260.8990 6842.5588 76.9931 -67502.3916 -910.0921 0.0000 0.0000 21808.1169 -27515.2747 308.2291 -49323.3917 -27338.5291 308.0708 -395.1467 -389.7817 310553.2790 -15.7314 -15.0137 PRESSURE: 44521500 311.421 54.5954 -54.0676 54.5954 -382.198 81.3294 -54.0676 81.3294 -755.87 GPRESSURE: 44521500 218.484 41.1567 -282.925 169.137 -459.003 145.47 -22.721 -52.5207 -600.988 PRESSAVG: 44521500 65.8889 10.2232 21.5507 10.2232 -42.6798 50.2777 21.5507 50.2777 9.76911 GPRESSAVG: 44521500 65.2696 12.2136 21.9312 6.25148 -42.3175 50.0278 21.2411 52.0915 10.0412 TIMING: 44521500 CPU: 17435.3, 0.00853245/step Wall: 17435.3, 0.00853245/step, 12.9847 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44521500 1820.1402 10301.0883 6895.9717 64.0352 -67764.1497 -722.7351 0.0000 0.0000 22022.6323 -27383.0171 311.2610 -49405.6493 -27198.7844 309.4845 -275.5488 -280.5021 310882.8856 10.9927 10.9977 LDB: ============= START OF LOAD BALANCING ============== 17437.2 LDB: ============== END OF LOAD BALANCING =============== 17437.2 LDB: =============== DONE WITH MIGRATION ================ 17437.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17437.6 LDB: Largest compute 89 load 0.041574 is 13.9% of average load 0.300125 LDB: Average compute 0.010262 is 3.4% of average load 0.300125 LDB: TIME 17437.6 LOAD: AVG 0.300125 MAX 0.324515 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17437.6 LOAD: AVG 0.300125 MAX 0.324515 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17437.6 LOAD: AVG 0.300125 MAX 0.316559 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17437.6 LDB: =============== DONE WITH MIGRATION ================ 17437.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44522000 -580.092 -287.929 135.331 -287.929 -148.918 -346.07 135.331 -346.07 -361.577 GPRESSURE: 44522000 -582.448 -263.901 20.3109 -110.259 -60.3586 -385.502 154.113 -339.594 -427.035 PRESSAVG: 44522000 72.7263 -4.022 -63.0588 -4.022 -10.3513 29.0012 -63.0588 29.0012 17.3529 GPRESSAVG: 44522000 72.6595 -4.10371 -63.594 -2.96115 -12.5091 29.6637 -64.1602 27.8271 16.9007 TIMING: 44522000 CPU: 17439.5, 0.00846333/step Wall: 17439.5, 0.00846333/step, 12.8784 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44522000 1878.0116 10458.4113 6869.6467 81.2115 -67855.8019 -720.3073 0.0000 0.0000 21943.6499 -27345.1782 310.1447 -49288.8281 -27174.8025 309.8810 -363.5293 -356.6136 309757.2698 26.5760 25.6837 PRESSURE: 44522500 -266.179 83.7706 -3.22082 83.7706 -498.153 -342.274 -3.22082 -342.274 -752.784 GPRESSURE: 44522500 -305.288 109.759 12.0405 146.199 -627.416 -264.97 30.9543 -235.139 -570.512 PRESSAVG: 44522500 -16.5386 4.76912 -47.554 4.76912 -22.6897 60.1882 -47.554 60.1882 7.78723 GPRESSAVG: 44522500 -15.8678 2.30647 -49.73 6.57191 -23.8672 59.9046 -46.4283 61.4818 6.91611 TIMING: 44522500 CPU: 17443.7, 0.0085186/step Wall: 17443.7, 0.0085186/step, 12.9613 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44522500 1910.2588 10369.0216 6822.0770 83.1585 -67589.2506 -778.6949 0.0000 0.0000 21739.6592 -27443.7703 307.2616 -49183.4295 -27277.1948 310.1849 -505.7057 -501.0720 311055.0546 -10.4804 -10.9396 PRESSURE: 44523000 174.568 -87.3767 -83.7069 -87.3767 -151.909 408.13 -83.7069 408.13 21.1278 GPRESSURE: 44523000 193.388 20.8214 -136.5 242.324 -70.123 326.874 1.68908 390.787 -54.8479 PRESSAVG: 44523000 7.15679 -23.545 -19.2953 -23.545 -20.6008 -24.9456 -19.2953 -24.9456 0.104855 GPRESSAVG: 44523000 8.68856 -23.0423 -20.2218 -24.4289 -20.4246 -23.1878 -20.6963 -25.1534 -0.00240898 TIMING: 44523000 CPU: 17448, 0.00850301/step Wall: 17448, 0.00850301/step, 12.9364 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44523000 1905.1996 10299.1902 6884.9026 83.6366 -67952.2091 -485.0122 0.0000 0.0000 21853.6076 -27410.6847 308.8721 -49264.2924 -27242.3353 309.0199 14.5957 22.8058 312114.7373 -4.4464 -3.9128 LDB: ============= START OF LOAD BALANCING ============== 17450.8 LDB: ============== END OF LOAD BALANCING =============== 17450.8 LDB: =============== DONE WITH MIGRATION ================ 17450.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17451.2 LDB: Largest compute 388 load 0.041029 is 13.7% of average load 0.299526 LDB: Average compute 0.010218 is 3.4% of average load 0.299526 LDB: TIME 17451.2 LOAD: AVG 0.299526 MAX 0.32487 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17451.2 LOAD: AVG 0.299526 MAX 0.32487 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17451.2 LOAD: AVG 0.299526 MAX 0.315996 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17451.2 LDB: =============== DONE WITH MIGRATION ================ 17451.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44523500 3.981 202.269 558.348 202.269 -478.419 14.4048 558.348 14.4048 472.827 GPRESSURE: 44523500 124.764 -1.24153 600.529 -89.4641 -557.202 161.892 406.381 -148.256 434.432 PRESSAVG: 44523500 35.3008 -13.0299 -7.18581 -13.0299 -64.4144 54.0645 -7.18581 54.0645 30.0419 GPRESSAVG: 44523500 33.7964 -13.7256 -7.50817 -14.2486 -63.5509 55.3373 -7.24128 53.8414 29.872 TIMING: 44523500 CPU: 17452.3, 0.00851237/step Wall: 17452.3, 0.00851237/step, 12.9494 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44523500 1831.7317 10336.8397 6871.3231 89.6517 -67946.8349 -560.5386 0.0000 0.0000 21842.5064 -27535.3211 308.7152 -49377.8275 -27369.2737 309.0268 -0.5371 0.6643 311016.9229 0.3094 0.0392 PRESSURE: 44524000 -21.8919 -6.30123 -339.142 -6.30123 261.074 45.7169 -339.142 45.7169 -436.459 GPRESSURE: 44524000 30.6879 -238.835 -299.453 -180.764 127.966 160.912 -139.638 63.0077 -340.202 PRESSAVG: 44524000 -0.950773 41.0172 50.377 41.0172 30.175 27.2521 50.377 27.2521 -30.6885 GPRESSAVG: 44524000 -2.33074 41.2345 50.1457 40.2629 28.6059 25.7521 48.7735 25.5659 -30.2364 TIMING: 44524000 CPU: 17456.5, 0.00844709/step Wall: 17456.5, 0.00844709/step, 12.849 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44524000 1840.9284 10303.1746 6913.0852 88.4534 -67802.7091 -700.6569 0.0000 0.0000 22008.7879 -27348.9364 311.0653 -49357.7243 -27184.2142 309.2891 -65.7589 -60.5160 310457.4259 -0.4881 -1.3204 PRESSURE: 44524500 -21.302 -145.111 331.632 -145.111 -309.647 17.2652 331.632 17.2652 -200.147 GPRESSURE: 44524500 159.453 25.8796 434.926 -331.418 -357.681 89.2082 477.023 -62.5484 -297.713 PRESSAVG: 44524500 34.8224 4.11536 45.5988 4.11536 -7.62828 58.617 45.5988 58.617 -1.71174 GPRESSAVG: 44524500 33.6039 2.8855 43.776 5.09346 -9.31925 59.9814 46.5769 59.0194 -3.37001 TIMING: 44524500 CPU: 17460.7, 0.00847503/step Wall: 17460.7, 0.00847503/step, 12.8903 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44524500 1853.7096 10419.1059 6832.9551 82.8395 -67676.5105 -797.4563 0.0000 0.0000 22173.3456 -27112.0112 313.3911 -49285.3568 -26937.1538 311.0048 -177.0322 -165.3135 309088.1113 8.4941 6.9716 LDB: ============= START OF LOAD BALANCING ============== 17464.4 LDB: ============== END OF LOAD BALANCING =============== 17464.4 LDB: =============== DONE WITH MIGRATION ================ 17464.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17464.7 LDB: Largest compute 130 load 0.043155 is 14.3% of average load 0.301250 LDB: Average compute 0.010271 is 3.4% of average load 0.301250 LDB: TIME 17464.7 LOAD: AVG 0.30125 MAX 0.320203 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17464.7 LOAD: AVG 0.30125 MAX 0.320203 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17464.7 LOAD: AVG 0.30125 MAX 0.317743 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17464.7 LDB: =============== DONE WITH MIGRATION ================ 17464.7 Info: useSync: 1 useProxySync: 0 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 -289.774 97.5256 49.5282 97.5256 567.439 -1.93746 49.5282 -1.93746 -459.569 GPRESSURE: 44525000 -57.3238 -134.449 125.545 -39.9194 318.898 -40.4597 26.1434 -30.0887 -458.677 PRESSAVG: 44525000 28.9328 21.2536 6.41359 21.2536 -23.2619 96.9206 6.41359 96.9206 14.1791 GPRESSAVG: 44525000 27.2445 20.0927 5.19027 19.4474 -22.9281 94.9096 8.41048 96.4093 13.9604 TIMING: 44525000 CPU: 17465, 0.00853711/step Wall: 17465, 0.00853711/step, 12.9835 hours remaining, 3856.847656 MB of memory 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 1875.5759 10525.7835 6908.4357 82.3863 -67422.7674 -760.5029 0.0000 0.0000 21931.7173 -26859.3717 309.9760 -48791.0889 -26693.6002 311.4504 -60.6344 -65.7010 310367.9256 6.6167 6.0922 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44525000 PRESSURE: 44525500 660.618 129.217 -341.037 129.217 -101.266 -275.514 -341.037 -275.514 22.6577 GPRESSURE: 44525500 636.515 114.403 -357.154 307.403 34.3827 -260.046 -119.346 -273.782 -66.8446 PRESSAVG: 44525500 63.0499 -51.7194 -35.9583 -51.7194 -18.8918 26.6772 -35.9583 26.6772 -8.42416 GPRESSAVG: 44525500 63.4671 -51.7894 -35.1481 -52.072 -20.338 27.6546 -35.164 24.537 -8.85456 TIMING: 44525500 CPU: 17469.2, 0.00852043/step Wall: 17469.2, 0.00852043/step, 12.957 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44525500 1881.8215 10523.7590 6918.3109 83.8603 -67735.1811 -755.9616 0.0000 0.0000 22077.5990 -27005.7921 312.0379 -49083.3911 -26830.3839 312.1755 194.0035 201.3510 310026.7779 11.9113 11.4249 PRESSURE: 44526000 -422.155 -438.493 -140.418 -438.493 -419.128 -502.072 -140.418 -502.072 -65.8015 GPRESSURE: 44526000 -551.421 -322.862 -3.01829 -437.461 -273.343 -442.68 -78.6512 -422.742 -129.7 PRESSAVG: 44526000 71.9676 -49.5682 1.50745 -49.5682 -97.3759 -45.1461 1.50745 -45.1461 -0.792448 GPRESSAVG: 44526000 72.4392 -49.2361 -0.512169 -50.5562 -98.07 -45.6518 -0.691471 -44.7704 -0.21716 TIMING: 44526000 CPU: 17473.5, 0.00845613/step Wall: 17473.5, 0.00845613/step, 12.858 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44526000 1845.2361 10423.4395 6946.6040 89.6202 -67915.6967 -613.3884 0.0000 0.0000 22004.6735 -27219.5119 311.0072 -49224.1854 -27045.5041 312.0037 -302.3614 -318.1544 310695.5604 -8.7336 -8.6160 LDB: ============= START OF LOAD BALANCING ============== 17478 LDB: ============== END OF LOAD BALANCING =============== 17478 LDB: =============== DONE WITH MIGRATION ================ 17478 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17478.3 LDB: Largest compute 2882 load 0.042861 is 14.3% of average load 0.300445 LDB: Average compute 0.010266 is 3.4% of average load 0.300445 LDB: TIME 17478.3 LOAD: AVG 0.300445 MAX 0.332274 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17478.3 LOAD: AVG 0.300445 MAX 0.332274 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17478.3 LOAD: AVG 0.300445 MAX 0.316746 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17478.3 LDB: =============== DONE WITH MIGRATION ================ 17478.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44526500 265.772 -34.2874 127.265 -34.2874 -54.008 67.3534 127.265 67.3534 -1.00759 GPRESSURE: 44526500 318.954 165.908 57.7779 8.76368 -10.8581 84.6057 28.735 190.465 -48.6697 PRESSAVG: 44526500 65.6153 -20.159 -25.3747 -20.159 -61.0284 16.3329 -25.3747 16.3329 4.46625 GPRESSAVG: 44526500 66.0819 -19.1664 -26.9499 -21.7146 -59.2185 15.5946 -23.9773 16.1947 4.91233 TIMING: 44526500 CPU: 17477.7, 0.0085288/step Wall: 17477.7, 0.0085288/step, 12.9673 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44526500 1855.4741 10255.3424 6922.3980 86.6869 -67753.2439 -602.8460 0.0000 0.0000 21697.8946 -27538.2939 306.6713 -49236.1885 -27367.9929 309.4813 70.2523 86.4755 309854.4194 3.0177 3.9252 PRESSURE: 44527000 -208.06 -230.558 135.005 -230.558 208.812 262.465 135.005 262.465 11.042 GPRESSURE: 44527000 -233.65 -170.185 -39.892 -180.156 304.214 120.9 216.735 358.529 -6.65778 PRESSAVG: 44527000 8.02643 -49.0412 23.2999 -49.0412 22.2007 -9.81817 23.2999 -9.81817 -2.96275 GPRESSAVG: 44527000 8.53876 -50.5162 23.6787 -47.723 21.8578 -10.7571 22.2943 -8.96924 -3.19067 TIMING: 44527000 CPU: 17482, 0.0084422/step Wall: 17482, 0.0084422/step, 12.8345 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44527000 1876.7028 10326.6389 6882.4119 69.7139 -68014.2784 -476.4815 0.0000 0.0000 22009.2156 -27326.0768 311.0714 -49335.2924 -27154.4730 309.2497 3.9314 21.3023 310159.2505 9.0881 9.0686 PRESSURE: 44527500 112.841 -253.558 208.904 -253.558 577.997 -10.2346 208.904 -10.2346 -484.104 GPRESSURE: 44527500 225.528 -338.751 -16.547 -71.934 497.546 37.1356 372.352 -89.3272 -415.737 PRESSAVG: 44527500 59.4061 55.8065 19.1402 55.8065 -6.96226 36.9223 19.1402 36.9223 7.33754 GPRESSAVG: 44527500 60.5383 55.5765 16.6493 57.7358 -8.89208 35.5313 20.6847 36.6972 7.96957 TIMING: 44527500 CPU: 17486.2, 0.00847097/step Wall: 17486.2, 0.00847097/step, 12.8771 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44527500 1906.6711 10324.2585 6906.0498 77.9587 -67704.4838 -684.2907 0.0000 0.0000 21723.8296 -27450.0068 307.0378 -49173.8364 -27281.5966 309.9035 68.9113 102.4458 310295.2792 19.9271 19.8719 LDB: ============= START OF LOAD BALANCING ============== 17491.5 LDB: ============== END OF LOAD BALANCING =============== 17491.5 LDB: =============== DONE WITH MIGRATION ================ 17491.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17491.9 LDB: Largest compute 87 load 0.041077 is 13.6% of average load 0.301429 LDB: Average compute 0.010262 is 3.4% of average load 0.301429 LDB: TIME 17491.9 LOAD: AVG 0.301429 MAX 0.328994 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17491.9 LOAD: AVG 0.301429 MAX 0.328994 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17491.9 LOAD: AVG 0.301429 MAX 0.318001 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17491.9 LDB: =============== DONE WITH MIGRATION ================ 17491.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44528000 726.841 9.90714 10.6039 9.90714 -313.648 -64.701 10.6039 -64.701 -100.787 GPRESSURE: 44528000 653.106 -91.5748 -26.9593 78.852 -238.347 -179.097 116.844 -37.8732 -26.6325 PRESSAVG: 44528000 -58.1119 30.9812 12.9397 30.9812 32.8955 11.2217 12.9397 11.2217 -19.8158 GPRESSAVG: 44528000 -59.3796 30.5441 12.1859 29.2066 33.2433 10.705 13.769 12.391 -18.9476 TIMING: 44528000 CPU: 17490.4, 0.00848865/step Wall: 17490.4, 0.00848865/step, 12.9027 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44528000 1879.9751 10429.9024 6845.4524 78.0822 -67821.7016 -689.0712 0.0000 0.0000 21912.0995 -27365.2612 309.6988 -49277.3607 -27211.0003 309.8079 104.1352 129.3755 309617.7588 -15.0107 -15.0280 PRESSURE: 44528500 -192.61 98.21 112.899 98.21 -213.876 117.741 112.899 117.741 -609.169 GPRESSURE: 44528500 -75.7029 -2.48327 168.104 129.1 -285.354 197.823 156.556 149.866 -586.687 PRESSAVG: 44528500 45.2184 -25.046 -24.1634 -25.046 21.6874 23.5527 -24.1634 23.5527 -33.3378 GPRESSAVG: 44528500 46.5423 -26.1185 -22.7906 -25.905 23.1703 22.2686 -24.5381 24.187 -33.4196 TIMING: 44528500 CPU: 17494.7, 0.0084624/step Wall: 17494.7, 0.0084624/step, 12.8617 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44528500 1883.7739 10337.3737 6975.2851 68.8794 -67655.4660 -678.5180 0.0000 0.0000 22082.4375 -26986.2344 312.1063 -49068.6719 -26808.0114 310.9401 -338.5517 -315.9147 311378.8916 11.1893 12.0977 PRESSURE: 44529000 39.1825 -6.5056 -80.2586 -6.5056 -36.9514 182.588 -80.2586 182.588 402.24 GPRESSURE: 44529000 -30.6957 -126.003 -102.176 72.1914 1.27098 167.458 13.8706 15.4329 532.949 PRESSAVG: 44529000 11.5591 9.40925 39.0287 9.40925 -1.51807 46.079 39.0287 46.079 11.4049 GPRESSAVG: 44529000 11.5774 9.82472 38.812 10.5402 -3.33919 44.7424 37.7627 45.2017 11.4576 TIMING: 44529000 CPU: 17498.9, 0.00848665/step Wall: 17498.9, 0.00848665/step, 12.8974 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44529000 1809.5969 10434.0440 6882.4858 85.2892 -67441.5455 -845.3699 0.0000 0.0000 22078.0392 -26997.4603 312.0441 -49075.4995 -26830.4820 311.5938 134.8238 167.8415 311553.3625 7.1486 6.5653 PRESSURE: 44529500 294.134 -150.589 333.386 -150.589 505.544 -310.237 333.386 -310.237 249.706 GPRESSURE: 44529500 365.269 -171.064 369.4 -63.9898 482.205 -348.648 215.265 -169.039 292.069 PRESSAVG: 44529500 -35.1693 -20.4639 30.0543 -20.4639 92.0431 -10.0089 30.0543 -10.0089 -18.8092 GPRESSAVG: 44529500 -33.9365 -19.6182 29.7934 -19.4158 91.3446 -10.4487 30.6727 -8.30487 -18.9706 TIMING: 44529500 CPU: 17503.2, 0.00850348/step Wall: 17503.2, 0.00850348/step, 12.9218 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44529500 1869.9948 10352.0894 7009.9909 75.6253 -67758.2849 -556.1890 0.0000 0.0000 22127.2409 -26879.5327 312.7395 -49006.7736 -26702.1303 311.4678 349.7950 379.8477 310280.4357 12.6882 12.8125 LDB: ============= START OF LOAD BALANCING ============== 17505.1 LDB: ============== END OF LOAD BALANCING =============== 17505.1 LDB: =============== DONE WITH MIGRATION ================ 17505.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17505.5 LDB: Largest compute 388 load 0.041869 is 14.0% of average load 0.299908 LDB: Average compute 0.010227 is 3.4% of average load 0.299908 LDB: TIME 17505.5 LOAD: AVG 0.299908 MAX 0.322884 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17505.5 LOAD: AVG 0.299908 MAX 0.322884 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17505.5 LOAD: AVG 0.299908 MAX 0.316046 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17505.5 LDB: =============== DONE WITH MIGRATION ================ 17505.5 Info: useSync: 1 useProxySync: 0 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 151.199 6.34969 -65.9602 6.34969 119.375 -394.165 -65.9602 -394.165 -281.678 GPRESSURE: 44530000 170.918 -21.9171 -21.7602 1.33788 93.7736 -271.243 -116.64 -284.542 -227.216 PRESSAVG: 44530000 -35.7457 -1.28926 -40.5682 -1.28926 42.2688 14.8678 -40.5682 14.8678 -19.837 GPRESSAVG: 44530000 -33.3982 -2.04401 -40.4847 -1.9834 40.9512 15.6571 -41.0372 15.2325 -21.108 TIMING: 44530000 CPU: 17507.4, 0.00850579/step Wall: 17507.4, 0.00850579/step, 12.9241 hours remaining, 3856.847656 MB of memory 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 1898.8138 10329.5297 6894.2758 77.9434 -67687.4290 -685.9408 0.0000 0.0000 22122.2005 -27050.6067 312.6683 -49172.8072 -26869.9113 311.7746 -3.7012 12.4919 310562.7997 -4.4380 -4.5184 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44530000 PRESSURE: 44530500 -22.1071 -53.9824 147.649 -53.9824 -71.4631 44.0304 147.649 44.0304 -282.92 GPRESSURE: 44530500 -115.313 -83.1621 97.0901 -12.7459 70.2429 6.3289 141.602 -25.7163 -196.965 PRESSAVG: 44530500 71.0011 -7.94358 -25.2223 -7.94358 -41.8502 20.1369 -25.2223 20.1369 -9.62051 GPRESSAVG: 44530500 70.3625 -9.06109 -24.7724 -8.20078 -38.2938 20.9525 -26.3975 17.571 -9.80467 TIMING: 44530500 CPU: 17511.6, 0.00839912/step Wall: 17511.6, 0.00839912/step, 12.7608 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44530500 1904.9544 10434.8137 6861.5416 95.6669 -67579.9484 -756.6547 0.0000 0.0000 22012.7196 -27026.9069 311.1209 -49039.6265 -26850.2750 311.6308 -125.4966 -80.6784 312355.3450 6.5101 7.4213 PRESSURE: 44531000 -304.719 -231.791 -143.319 -231.791 -543.95 413.458 -143.319 413.458 791.248 GPRESSURE: 44531000 -299.676 -282.819 -122.168 -211.675 -391.298 449.635 -73.6338 482.023 720.537 PRESSAVG: 44531000 46.2358 -6.24689 39.6684 -6.24689 -57.8271 3.15561 39.6684 3.15561 13.884 GPRESSAVG: 44531000 46.5028 -4.40481 40.3552 -6.61941 -56.5592 3.24976 39.87 6.01878 13.8679 TIMING: 44531000 CPU: 17515.8, 0.00839559/step Wall: 17515.8, 0.00839559/step, 12.7543 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44531000 1806.0898 10225.1547 6938.6778 90.1212 -67854.1449 -664.1591 0.0000 0.0000 21837.7252 -27620.5354 308.6476 -49458.2605 -27441.9138 310.0139 -19.1403 9.8546 309782.2407 0.7642 1.2705 LDB: ============= START OF LOAD BALANCING ============== 17518.6 LDB: ============== END OF LOAD BALANCING =============== 17518.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17518.6 LDB: ============= START OF LOAD BALANCING ============== 17519 LDB: Largest compute 1480 load 0.040556 is 13.5% of average load 0.300682 LDB: Average compute 0.010268 is 3.4% of average load 0.300682 LDB: TIME 17519 LOAD: AVG 0.300682 MAX 0.322903 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17519 LOAD: AVG 0.300682 MAX 0.322903 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17519 LOAD: AVG 0.300682 MAX 0.316635 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17519 LDB: =============== DONE WITH MIGRATION ================ 17519 Info: useSync: 1 useProxySync: 0 PRESSURE: 44531500 321.339 252.191 -1.51703 252.191 43.6525 78.2672 -1.51703 78.2672 208.116 GPRESSURE: 44531500 362.551 278.943 -84.9481 156.415 12.8192 -29.1094 -19.3652 17.1234 216.558 PRESSAVG: 44531500 31.3199 -45.0484 -29.794 -45.0484 -31.948 -42.5928 -29.794 -42.5928 -7.17613 GPRESSAVG: 44531500 32.4837 -47.4491 -31.3057 -45.4311 -31.5544 -42.0798 -29.601 -43.5059 -7.61368 TIMING: 44531500 CPU: 17520, 0.00846232/step Wall: 17520, 0.00846232/step, 12.8545 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44531500 1845.7262 10186.6676 6912.6613 77.2841 -68040.1465 -634.6675 0.0000 0.0000 21994.6816 -27657.7931 310.8660 -49652.4747 -27495.1735 308.5974 191.0355 197.3094 310078.5596 -2.6014 -2.2281 PRESSURE: 44532000 -380.439 4.23084 157.43 4.23084 -51.2733 98.2877 157.43 98.2877 -275.181 GPRESSURE: 44532000 -322.247 224.203 218.392 19.6617 -183.762 101.676 176.22 174.776 -287.919 PRESSAVG: 44532000 62.0926 6.82568 32.2142 6.82568 -19.9437 -32.8939 32.2142 -32.8939 29.0685 GPRESSAVG: 44532000 64.6331 5.5695 31.4462 8.7889 -21.8352 -32.3322 34.7848 -34.5377 29.1736 TIMING: 44532000 CPU: 17524.3, 0.00846921/step Wall: 17524.3, 0.00846921/step, 12.8638 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44532000 1874.9608 10482.9144 6918.8310 75.0908 -67893.8156 -829.7114 0.0000 0.0000 21865.3142 -27506.4158 309.0375 -49371.7300 -27323.8442 308.8819 -235.6311 -264.6425 309111.3778 23.7391 23.9905 PRESSURE: 44532500 -492.496 -281.207 -221.666 -281.207 -177.669 131.811 -221.666 131.811 -247.02 GPRESSURE: 44532500 -489.669 -216.543 -192.226 -332.275 -184.401 80.6247 -259.807 184.237 -140.497 PRESSAVG: 44532500 63.1334 -89.3367 -53.8806 -89.3367 -89.4344 -51.5713 -53.8806 -51.5713 -12.9399 GPRESSAVG: 44532500 62.9637 -87.3448 -54.8426 -91.5225 -90.067 -50.2946 -55.713 -49.9035 -13.0155 TIMING: 44532500 CPU: 17528.5, 0.00844769/step Wall: 17528.5, 0.00844769/step, 12.8299 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44532500 1932.8353 10289.1092 6853.4298 78.6764 -67974.6759 -613.3753 0.0000 0.0000 21961.3166 -27472.6840 310.3944 -49434.0005 -27303.8626 309.9740 -305.7284 -271.5225 310742.0263 -13.0803 -13.3729 LDB: ============= START OF LOAD BALANCING ============== 17532.2 LDB: ============== END OF LOAD BALANCING =============== 17532.2 LDB: =============== DONE WITH MIGRATION ================ 17532.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17532.5 LDB: Largest compute 2961 load 0.042042 is 13.9% of average load 0.301569 LDB: Average compute 0.010284 is 3.4% of average load 0.301569 LDB: TIME 17532.5 LOAD: AVG 0.301569 MAX 0.327165 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17532.5 LOAD: AVG 0.301569 MAX 0.327165 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17532.5 LOAD: AVG 0.301569 MAX 0.317634 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17532.5 LDB: =============== DONE WITH MIGRATION ================ 17532.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44533000 188.248 345.774 207.14 345.774 364.732 190.136 207.14 190.136 74.9694 GPRESSURE: 44533000 218.066 263.906 311.488 262.227 406.364 69.7332 441.124 237.933 23.9078 PRESSAVG: 44533000 54.7542 -46.4335 -4.24959 -46.4335 57.2098 -13.4163 -4.24959 -13.4163 -2.43697 GPRESSAVG: 44533000 53.2439 -47.2327 -2.54178 -47.5453 58.2408 -14.1473 -3.10538 -14.7193 -4.01421 TIMING: 44533000 CPU: 17532.7, 0.00844322/step Wall: 17532.7, 0.00844322/step, 12.822 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44533000 1867.8395 10321.5921 6823.1935 96.1504 -68063.2806 -481.6073 0.0000 0.0000 22053.9435 -27382.1688 311.7036 -49436.1124 -27199.8212 309.6833 209.3164 216.1126 311276.1498 36.5090 35.8235 PRESSURE: 44533500 159.05 432.078 127.67 432.078 -26.9823 114.19 127.67 114.19 -41.0472 GPRESSURE: 44533500 97.4816 400.046 176.472 308.496 -4.21702 131.094 86.3004 101.285 53.9973 PRESSAVG: 44533500 42.5955 -38.2477 4.65651 -38.2477 10.2107 -5.4996 4.65651 -5.4996 -9.84833 GPRESSAVG: 44533500 44.2973 -38.3186 4.32367 -37.0496 9.39087 -4.87133 5.35171 -4.70056 -10.1534 TIMING: 44533500 CPU: 17536.9, 0.00842618/step Wall: 17536.9, 0.00842618/step, 12.7949 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44533500 1872.7887 10296.6985 6927.8502 91.4232 -67705.4770 -640.1379 0.0000 0.0000 21969.0228 -27187.8315 310.5033 -49156.8543 -27008.2702 309.2350 30.3403 49.0873 311008.1047 14.3193 14.5116 PRESSURE: 44534000 890.376 246.864 392.236 246.864 -237.39 72.0452 392.236 72.0452 -234.231 GPRESSURE: 44534000 830.963 199.674 240.778 255.795 -206.201 65.6988 337.876 -111.565 -223.662 PRESSAVG: 44534000 -23.5259 -1.74227 -9.10531 -1.74227 30.0754 30.5174 -9.10531 30.5174 -3.53877 GPRESSAVG: 44534000 -23.9242 -3.01881 -7.60459 -2.51678 31.3074 28.1906 -9.02339 30.4905 -3.46447 TIMING: 44534000 CPU: 17541.2, 0.0084876/step Wall: 17541.2, 0.0084876/step, 12.887 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44534000 1883.5818 10255.5817 6882.3040 84.9658 -67753.6842 -581.9661 0.0000 0.0000 21816.9164 -27412.3005 308.3535 -49229.2170 -27244.8149 310.1870 139.5848 133.6999 310543.8748 1.0036 1.3062 LDB: ============= START OF LOAD BALANCING ============== 17545.7 LDB: ============== END OF LOAD BALANCING =============== 17545.7 LDB: =============== DONE WITH MIGRATION ================ 17545.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17546 LDB: Largest compute 2961 load 0.041758 is 13.9% of average load 0.300402 LDB: Average compute 0.010270 is 3.4% of average load 0.300402 LDB: TIME 17546 LOAD: AVG 0.300402 MAX 0.322959 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17546 LOAD: AVG 0.300402 MAX 0.322959 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17546 LOAD: AVG 0.300402 MAX 0.316773 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17546 LDB: =============== DONE WITH MIGRATION ================ 17546 Info: useSync: 1 useProxySync: 0 PRESSURE: 44534500 -683.507 -14.6906 266.939 -14.6906 -108.578 111.687 266.939 111.687 115.016 GPRESSURE: 44534500 -653.549 113.323 212.669 -24.8003 -47.8206 135.035 215.558 103.94 79.9999 PRESSAVG: 44534500 21.3131 -46.5433 51.2156 -46.5433 38.3348 -6.85945 51.2156 -6.85945 34.0784 GPRESSAVG: 44534500 20.0786 -48.6828 49.4598 -48.2415 39.7691 -8.40082 53.1572 -4.6675 36.9819 TIMING: 44534500 CPU: 17545.4, 0.00846566/step Wall: 17545.4, 0.00846566/step, 12.8525 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44534500 1826.2784 10201.4254 6862.9635 90.2973 -67504.2328 -773.3026 0.0000 0.0000 22066.9396 -27229.6312 311.8872 -49296.5708 -27057.8289 310.7583 -225.6898 -207.1234 310572.0868 31.2421 32.2765 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 -634.499 -176.433 -545.116 -176.433 463.044 180.179 -545.116 180.179 419.272 GPRESSURE: 44535000 -598.499 -306.843 -533.215 74.7323 559.017 175.335 -399.081 -76.4359 406.172 PRESSAVG: 44535000 -118.708 -44.6998 -43.0705 -44.6998 83.8805 3.84033 -43.0705 3.84033 -6.84154 GPRESSAVG: 44535000 -120.162 -45.5354 -41.861 -44.976 83.0065 3.90407 -43.863 2.26192 -8.54416 TIMING: 44535000 CPU: 17549.7, 0.00848264/step Wall: 17549.7, 0.00848264/step, 12.8771 hours remaining, 3856.847656 MB of memory 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 1874.1829 10393.7159 6882.4472 86.8863 -67917.5553 -430.9936 0.0000 0.0000 21955.6429 -27155.6737 310.3142 -49111.3166 -26983.0267 310.4992 82.6057 122.2301 310726.1990 -13.8896 -15.2332 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44535000 PRESSURE: 44535500 -116.738 -102.922 498.48 -102.922 539.482 104.15 498.48 104.15 884.002 GPRESSURE: 44535500 63.568 -108.891 462.01 -327.913 495.228 -55.0565 417.504 218.709 925.406 PRESSAVG: 44535500 -41.1397 -96.6521 -41.6125 -96.6521 71.1773 33.0248 -41.6125 33.0248 17.1524 GPRESSAVG: 44535500 -41.2992 -98.6833 -41.6278 -99.2883 69.4564 33.0968 -42.1721 35.0855 19.5268 TIMING: 44535500 CPU: 17553.9, 0.0084538/step Wall: 17553.9, 0.0084538/step, 12.8322 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44535500 1807.4792 10169.1622 6827.1073 83.3978 -67585.2274 -535.7090 0.0000 0.0000 21922.6139 -27311.1759 309.8474 -49233.7899 -27135.5695 309.8915 435.5820 494.7340 310373.3387 15.7300 15.8947 LDB: ============= START OF LOAD BALANCING ============== 17559.2 LDB: ============== END OF LOAD BALANCING =============== 17559.2 LDB: =============== DONE WITH MIGRATION ================ 17559.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17559.6 LDB: Largest compute 3258 load 0.040878 is 13.6% of average load 0.299763 LDB: Average compute 0.010237 is 3.4% of average load 0.299763 LDB: TIME 17559.6 LOAD: AVG 0.299763 MAX 0.321283 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17559.6 LOAD: AVG 0.299763 MAX 0.321283 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17559.6 LOAD: AVG 0.299763 MAX 0.315963 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17559.6 LDB: =============== DONE WITH MIGRATION ================ 17559.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44536000 93.7435 103.969 272.021 103.969 -353.846 274.113 272.021 274.113 -155.961 GPRESSURE: 44536000 188.396 23.8687 207.566 283.837 -153.872 48.5264 285.933 167.31 -305.467 PRESSAVG: 44536000 -11.6149 -53.6738 40.2441 -53.6738 -11.3383 14.3147 40.2441 14.3147 -5.71927 GPRESSAVG: 44536000 -10.8927 -52.6157 41.1619 -51.8455 -11.2237 14.7453 40.4429 12.7339 -5.41891 TIMING: 44536000 CPU: 17558.1, 0.00844746/step Wall: 17558.1, 0.00844746/step, 12.8214 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44536000 1860.6852 10391.0687 6937.7250 85.0542 -67870.1149 -462.3609 0.0000 0.0000 21966.2439 -27091.6988 310.4640 -49057.9427 -26917.3444 309.8478 -138.6878 -90.3143 310116.6209 -9.5575 -9.1784 PRESSURE: 44536500 733.86 48.1229 67.7559 48.1229 507.067 -376.267 67.7559 -376.267 -13.7807 GPRESSURE: 44536500 456.815 138.75 138.743 217.34 578.853 -370.904 235.376 -352.721 204.448 PRESSAVG: 44536500 32.8028 -89.1853 22.3999 -89.1853 31.622 -4.68464 22.3999 -4.68464 43.4959 GPRESSAVG: 44536500 32.4342 -89.9426 24.7033 -89.0714 29.7476 -3.73225 19.7761 -4.99808 44.3009 TIMING: 44536500 CPU: 17562.3, 0.00838665/step Wall: 17562.3, 0.00838665/step, 12.7279 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44536500 1829.8744 10386.3514 6834.8620 85.9704 -67777.2661 -592.2736 0.0000 0.0000 22015.3155 -27217.1662 311.1576 -49232.4816 -27037.5493 310.3133 409.0488 413.3721 310773.2660 35.9736 35.4942 PRESSURE: 44537000 -174.054 74.3622 -124.816 74.3622 -574.355 68.8236 -124.816 68.8236 52.8798 GPRESSURE: 44537000 -198.005 73.1333 -146.997 -161.713 -454.411 -24.5531 -227.086 -74.879 2.63155 PRESSAVG: 44537000 103.672 -72.4623 -47.1543 -72.4623 -112.338 7.38463 -47.1543 7.38463 8.12497 GPRESSAVG: 44537000 105.359 -71.8768 -49.5575 -74.5139 -111.307 7.50236 -44.1076 6.58962 8.77883 TIMING: 44537000 CPU: 17566.5, 0.00842659/step Wall: 17566.5, 0.00842659/step, 12.7873 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44537000 1864.6660 10339.1811 6927.1515 97.3127 -67395.2907 -827.8771 0.0000 0.0000 21984.7005 -27010.1561 310.7249 -48994.8565 -26831.8640 310.8044 -231.8431 -216.5946 311579.6023 -0.1802 0.9439 PRESSURE: 44537500 -191.796 309.832 162.525 309.832 377.256 -224.744 162.525 -224.744 -51.4765 GPRESSURE: 44537500 -123.816 326.777 127.422 105.095 456.809 -438.245 173.823 35.4721 -73.5963 PRESSAVG: 44537500 76.7706 -39.2141 -1.59279 -39.2141 -32.7781 -10.115 -1.59279 -10.115 16.9589 GPRESSAVG: 44537500 76.6118 -37.74 -0.891512 -40.7186 -33.7493 -10.9102 -2.01122 -9.22286 18.3968 TIMING: 44537500 CPU: 17570.7, 0.00843746/step Wall: 17570.7, 0.00843747/step, 12.8027 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44537500 1827.1532 10223.8923 6931.2834 81.8801 -67412.4630 -866.9204 0.0000 0.0000 21895.2440 -27319.9304 309.4605 -49215.1745 -27152.0060 311.0346 44.6611 86.4656 311697.4844 20.3171 20.4197 LDB: ============= START OF LOAD BALANCING ============== 17572.7 LDB: ============== END OF LOAD BALANCING =============== 17572.7 LDB: =============== DONE WITH MIGRATION ================ 17572.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17573 LDB: Largest compute 3237 load 0.044032 is 14.6% of average load 0.301374 LDB: Average compute 0.010249 is 3.4% of average load 0.301374 LDB: TIME 17573 LOAD: AVG 0.301374 MAX 0.328573 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17573 LOAD: AVG 0.301374 MAX 0.328573 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17573 LOAD: AVG 0.301374 MAX 0.317548 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17573.1 LDB: =============== DONE WITH MIGRATION ================ 17573.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44538000 -442.618 -449.09 67.3757 -449.09 329.149 243.331 67.3757 243.331 -71.2539 GPRESSURE: 44538000 -330.429 -324.965 108.909 -146.672 363.638 236.181 9.2878 167.269 -170.024 PRESSAVG: 44538000 2.36776 -0.242737 -9.14566 -0.242737 -14.3043 -47.0494 -9.14566 -47.0494 -9.8471 GPRESSAVG: 44538000 4.03503 0.821562 -9.08333 0.852543 -12.6291 -48.2625 -7.75073 -46.9133 -10.584 TIMING: 44538000 CPU: 17575, 0.00846637/step Wall: 17575, 0.00846637/step, 12.8454 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44538000 1839.2379 10335.5030 6925.8821 84.1658 -67529.1714 -730.6356 0.0000 0.0000 21805.3304 -27269.6879 308.1897 -49075.0183 -27100.9173 309.6448 -61.5740 -45.6050 311531.1267 -7.2612 -6.3927 PRESSURE: 44538500 176.782 -89.853 188.381 -89.853 290.422 -329.861 188.381 -329.861 711.069 GPRESSURE: 44538500 200.755 41.0843 51.0221 -192.323 333.585 -317.722 206.325 -361.705 681.758 PRESSAVG: 44538500 23.5326 -47.2578 27.9334 -47.2578 21.7727 -46.7165 27.9334 -46.7165 39.0312 GPRESSAVG: 44538500 23.7645 -48.0042 28.0536 -47.0708 22.5355 -45.7232 28.1107 -46.9573 38.08 TIMING: 44538500 CPU: 17579.2, 0.00840548/step Wall: 17579.2, 0.00840548/step, 12.7518 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44538500 1837.7766 10357.0634 6891.3700 100.9253 -67632.9986 -597.0050 0.0000 0.0000 22023.1139 -27019.7544 311.2678 -49042.8683 -26845.0199 310.7570 392.7578 405.3660 310573.8678 28.1122 28.1267 PRESSURE: 44539000 -321.082 -68.8639 254.421 -68.8639 -505.777 -25.2006 254.421 -25.2006 -541.461 GPRESSURE: 44539000 -223.337 -67.7519 182.878 -118.513 -524.463 -11.57 373.706 107.4 -531.176 PRESSAVG: 44539000 39.6722 -57.7581 12.0567 -57.7581 0.533992 39.2556 12.0567 39.2556 12.1207 GPRESSAVG: 44539000 36.6454 -56.8084 13.6375 -58.648 0.695379 39.7976 13.2458 38.0497 12.8913 TIMING: 44539000 CPU: 17583.4, 0.00849078/step Wall: 17583.4, 0.00849078/step, 12.88 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44539000 1904.4262 10336.3468 6851.6918 91.5231 -67290.9340 -963.5483 0.0000 0.0000 22119.0655 -26951.4290 312.6240 -49070.4945 -26772.7634 311.6966 -456.1064 -426.3257 310859.1022 17.4423 16.7440 LDB: ============= START OF LOAD BALANCING ============== 17586.2 LDB: ============== END OF LOAD BALANCING =============== 17586.2 LDB: =============== DONE WITH MIGRATION ================ 17586.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17586.6 LDB: Largest compute 388 load 0.045902 is 15.3% of average load 0.300633 LDB: Average compute 0.010264 is 3.4% of average load 0.300633 LDB: TIME 17586.6 LOAD: AVG 0.300633 MAX 0.329032 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17586.6 LOAD: AVG 0.300633 MAX 0.329032 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17586.6 LOAD: AVG 0.300633 MAX 0.317054 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17586.6 LDB: =============== DONE WITH MIGRATION ================ 17586.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44539500 -480.953 241.309 -139.12 241.309 -406.572 11.8656 -139.12 11.8656 -388.57 GPRESSURE: 44539500 -439.768 303.006 -247.692 272.739 -438.77 47.6139 -212.229 63.9627 -221.883 PRESSAVG: 44539500 -35.7946 -50.176 1.63226 -50.176 4.31017 41.0581 1.63226 41.0581 -19.7377 GPRESSAVG: 44539500 -32.6421 -49.0381 -0.255273 -48.416 4.76178 41.3356 0.304257 42.4948 -18.5817 TIMING: 44539500 CPU: 17587.7, 0.00849354/step Wall: 17587.7, 0.00849354/step, 12.883 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44539500 1908.8025 10310.8076 6892.7450 86.4018 -67686.0599 -635.3697 0.0000 0.0000 21972.3997 -27150.2730 310.5510 -49122.6728 -26985.4587 311.0772 -425.3649 -366.8069 311586.3302 -17.0740 -15.4873 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 24.0517 -100.494 -74.2861 -100.494 193.703 410.629 -74.2861 410.629 129.291 GPRESSURE: 44540000 42.8191 -160.18 33.9462 100.32 91.8303 307.417 36.2938 652.358 286.291 PRESSAVG: 44540000 10.0862 -106.387 22.347 -106.387 -30.3025 -5.52972 22.347 -5.52972 -0.455133 GPRESSAVG: 44540000 9.94648 -108.458 23.732 -107.487 -30.0209 -5.43379 20.7031 -5.60827 0.578441 TIMING: 44540000 CPU: 17591.9, 0.00847224/step Wall: 17591.9, 0.00847224/step, 12.8496 hours remaining, 3856.847656 MB of memory 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 1877.9455 10370.5503 6868.0297 78.0986 -67677.6159 -663.8893 0.0000 0.0000 22099.2037 -27047.6773 312.3432 -49146.8810 -26867.9132 310.5783 115.6821 140.3136 312544.4259 -6.8905 -6.4987 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44540000 PRESSURE: 44540500 -585.939 215.32 205.613 215.32 -749.705 -298.473 205.613 -298.473 512.425 GPRESSURE: 44540500 -527.371 167.409 62.2491 228.298 -502.976 -282.806 144.873 -105.168 311.595 PRESSAVG: 44540500 10.8954 -36.0953 71.788 -36.0953 29.8567 -19.7842 71.788 -19.7842 -7.93546 GPRESSAVG: 44540500 9.64128 -34.3661 72.0524 -36.3154 31.1592 -20.0813 71.5433 -19.496 -8.11856 TIMING: 44540500 CPU: 17596.1, 0.0084221/step Wall: 17596.1, 0.0084221/step, 12.7723 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44540500 1844.5844 10223.7858 6934.9957 72.7165 -67931.5471 -599.1305 0.0000 0.0000 22032.9354 -27421.6599 311.4066 -49454.5952 -27248.3496 310.6607 -274.4064 -239.5842 311874.3506 10.9389 10.8940 LDB: ============= START OF LOAD BALANCING ============== 17599.8 LDB: ============== END OF LOAD BALANCING =============== 17599.8 LDB: =============== DONE WITH MIGRATION ================ 17599.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17600.1 LDB: Largest compute 1260 load 0.041500 is 13.8% of average load 0.300684 LDB: Average compute 0.010236 is 3.4% of average load 0.300684 LDB: TIME 17600.1 LOAD: AVG 0.300684 MAX 0.323524 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17600.1 LOAD: AVG 0.300684 MAX 0.323524 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17600.1 LOAD: AVG 0.300684 MAX 0.316955 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17600.1 LDB: =============== DONE WITH MIGRATION ================ 17600.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44541000 104.264 -375.721 -14.6449 -375.721 -47.3523 -86.7183 -14.6449 -86.7183 576.636 GPRESSURE: 44541000 246.308 -514.573 47.595 -333.33 -17.5967 -82.0382 22.2736 -215 482.685 PRESSAVG: 44541000 16.3712 -22.9091 25.1547 -22.9091 -25.6992 -30.9979 25.1547 -30.9979 12.6754 GPRESSAVG: 44541000 15.1515 -23.8669 24.3963 -22.3513 -24.3795 -31.1252 25.8942 -30.3655 13.4628 TIMING: 44541000 CPU: 17600.3, 0.0084625/step Wall: 17600.3, 0.0084625/step, 12.8324 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44541000 1836.9274 10282.1979 6883.4072 68.4704 -67647.1931 -734.0179 0.0000 0.0000 21939.0984 -27371.1097 310.0804 -49310.2081 -27208.8975 309.8663 211.1826 237.1320 311771.8352 1.1158 1.4116 PRESSURE: 44541500 -1.76075 123.534 -224.057 123.534 -211.164 -43.0387 -224.057 -43.0387 -132.991 GPRESSURE: 44541500 11.8849 -80.9723 -313.28 127.392 -127.171 -163.793 -134.502 171.241 -164.95 PRESSAVG: 44541500 -15.1611 -31.8543 18.9824 -31.8543 3.43186 64.1493 18.9824 64.1493 -34.1005 GPRESSAVG: 44541500 -14.479 -31.4068 20.0542 -31.9774 2.53492 64.6613 18.0277 66.7294 -34.1898 TIMING: 44541500 CPU: 17604.6, 0.00845429/step Wall: 17604.6, 0.00845429/step, 12.8188 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44541500 1829.7232 10411.3550 6848.7191 93.5670 -67894.3494 -544.1370 0.0000 0.0000 22023.4059 -27231.7162 311.2719 -49255.1221 -27051.9810 309.7819 -115.3055 -93.4119 310726.0622 -15.2766 -15.3780 PRESSURE: 44542000 -445.457 -84.6072 47.5329 -84.6072 -480.588 59.3104 47.5329 59.3104 -75.0159 GPRESSURE: 44542000 -481.32 -128.393 -144.077 0.897385 -377.157 100.607 210.732 78.4284 -56.9046 PRESSAVG: 44542000 -32.2102 -68.9313 35.4864 -68.9313 -20.8132 -28.4584 35.4864 -28.4584 -6.80072 GPRESSAVG: 44542000 -34.1134 -70.9375 34.3326 -67.5704 -20.1642 -28.3237 37.1882 -29.4853 -6.15455 TIMING: 44542000 CPU: 17608.8, 0.00845872/step Wall: 17608.8, 0.00845872/step, 12.8244 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44542000 1859.9302 10488.5599 6833.6731 72.8515 -67431.3788 -877.3072 0.0000 0.0000 21883.6986 -27169.9728 309.2974 -49053.6714 -27005.3514 310.8959 -333.6868 -305.1270 312178.3283 -19.9414 -20.1441 LDB: ============= START OF LOAD BALANCING ============== 17613.3 LDB: ============== END OF LOAD BALANCING =============== 17613.3 LDB: =============== DONE WITH MIGRATION ================ 17613.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17613.7 LDB: Largest compute 145 load 0.042377 is 14.1% of average load 0.299699 LDB: Average compute 0.010235 is 3.4% of average load 0.299699 LDB: TIME 17613.7 LOAD: AVG 0.299699 MAX 0.327335 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17613.7 LOAD: AVG 0.299699 MAX 0.327335 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17613.7 LOAD: AVG 0.299699 MAX 0.315734 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17613.7 LDB: =============== DONE WITH MIGRATION ================ 17613.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44542500 -593.479 -407.773 124.279 -407.773 -782.73 -425.086 124.279 -425.086 587.206 GPRESSURE: 44542500 -568.257 -397.66 -102.021 -380.309 -730.323 -275.435 251.549 -404.506 490.458 PRESSAVG: 44542500 -1.70073 -11.6548 15.5839 -11.6548 42.4248 -80.6268 15.5839 -80.6268 11.9549 GPRESSAVG: 44542500 -0.71591 -12.0953 14.8385 -12.0542 42.9716 -81.7109 15.428 -80.9908 12.1218 TIMING: 44542500 CPU: 17613.1, 0.00852033/step Wall: 17613.1, 0.00852033/step, 12.9166 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44542500 1905.2822 10218.4115 6846.0607 78.2788 -67609.2939 -782.3490 0.0000 0.0000 22090.3696 -27253.2402 312.2184 -49343.6098 -27076.8644 310.6856 -263.0012 -269.3739 311435.5235 17.5596 18.1258 PRESSURE: 44543000 -86.2721 -252.171 585.05 -252.171 -494.139 -22.8949 585.05 -22.8949 50.5158 GPRESSURE: 44543000 27.6454 -241.838 632.143 -239.245 -412.331 -95.8952 328.048 -274.238 -72.989 PRESSAVG: 44543000 -28.8293 -31.0077 31.9595 -31.0077 9.26479 -45.995 31.9595 -45.995 4.17919 GPRESSAVG: 44543000 -29.7235 -30.5162 33.0132 -28.9998 8.97915 -46.8388 30.3868 -44.4571 3.32856 TIMING: 44543000 CPU: 17617.3, 0.00845188/step Wall: 17617.3, 0.00845188/step, 12.8116 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44543000 1864.8102 10248.3503 6865.2117 85.8340 -68108.2883 -435.3591 0.0000 0.0000 22160.5214 -27318.9199 313.2099 -49479.4413 -27148.1578 310.1044 -176.6317 -152.5580 311007.5430 -5.1284 -5.8053 PRESSURE: 44543500 237.077 -281.172 388.53 -281.172 -86.4117 -113.165 388.53 -113.165 754.419 GPRESSURE: 44543500 191.673 -381.333 471.806 -416.788 61.7593 -200.772 419.552 61.8004 659.709 PRESSAVG: 44543500 -8.07387 -55.4349 -58.9629 -55.4349 31.5403 -54.2804 -58.9629 -54.2804 9.32584 GPRESSAVG: 44543500 -7.47596 -55.1754 -59.8643 -54.2905 30.2908 -54.5465 -59.4577 -52.6071 9.27005 TIMING: 44543500 CPU: 17621.5, 0.00844293/step Wall: 17621.5, 0.00844293/step, 12.7969 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44543500 1873.4190 10328.6586 6841.1549 84.7756 -67872.6186 -388.2052 0.0000 0.0000 21993.2000 -27139.6158 310.8450 -49132.8158 -26966.6959 311.2911 301.6948 304.3805 312775.6669 10.9307 10.6950 LDB: ============= START OF LOAD BALANCING ============== 17626.8 LDB: ============== END OF LOAD BALANCING =============== 17626.8 LDB: =============== DONE WITH MIGRATION ================ 17626.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17627.2 LDB: Largest compute 388 load 0.041652 is 13.9% of average load 0.299543 LDB: Average compute 0.010197 is 3.4% of average load 0.299543 LDB: TIME 17627.2 LOAD: AVG 0.299543 MAX 0.326715 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17627.2 LOAD: AVG 0.299543 MAX 0.326715 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17627.2 LOAD: AVG 0.299543 MAX 0.315415 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17627.2 LDB: =============== DONE WITH MIGRATION ================ 17627.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44544000 445.879 469.396 -168.12 469.396 29.7846 213.883 -168.12 213.883 172.187 GPRESSURE: 44544000 442.901 471.145 -113.403 274.074 148.771 336.272 -0.172559 2.37214 161.725 PRESSAVG: 44544000 -57.678 -28.9201 40.5312 -28.9201 4.03689 43.9979 40.5312 43.9979 28.8274 GPRESSAVG: 44544000 -55.507 -29.8909 40.5968 -30.571 5.86822 44.7929 39.991 43.9663 27.4279 TIMING: 44544000 CPU: 17625.7, 0.00848658/step Wall: 17625.7, 0.00848658/step, 12.8619 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44544000 1867.8933 10376.9638 6893.0382 75.3160 -67667.1777 -553.7050 0.0000 0.0000 21944.5718 -27063.0995 310.1577 -49007.6713 -26893.1246 310.7646 215.9504 251.1323 311670.0283 -8.2712 -7.4036 PRESSURE: 44544500 -234.971 373.653 72.3364 373.653 24.3416 -115.11 72.3364 -115.11 49.9479 GPRESSURE: 44544500 -160.986 236.852 95.1693 177.903 42.6728 -276.018 132.228 -171.669 23.254 PRESSAVG: 44544500 64.8122 -50.2548 9.63758 -50.2548 -33.6767 17.8481 9.63758 17.8481 11.5695 GPRESSAVG: 44544500 64.5032 -51.18 12.4495 -50.3889 -33.253 16.0749 10.3507 16.0282 11.7 TIMING: 44544500 CPU: 17630, 0.00849206/step Wall: 17630, 0.00849206/step, 12.869 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44544500 1838.6448 10314.7796 6870.2661 89.0962 -67774.1087 -549.7689 0.0000 0.0000 21986.1729 -27224.9180 310.7457 -49211.0909 -27046.6920 311.2944 -53.5604 -31.6865 311619.4347 14.2350 14.3167 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 11.2388 -26.8877 218.819 -26.8877 759.188 -54.474 218.819 -54.474 -164.733 GPRESSURE: 44545000 129.767 -74.4978 186.736 -51.0229 742.05 35.1516 216.024 -25.0785 -218.415 PRESSAVG: 44545000 22.2033 -31.3013 84.3363 -31.3013 -9.26758 20.8207 84.3363 20.8207 -4.35185 GPRESSAVG: 44545000 22.7796 -29.7201 83.2949 -29.3723 -8.47892 22.8112 88.053 21.6059 -1.20914 TIMING: 44545000 CPU: 17634.2, 0.00847294/step Wall: 17634.2, 0.00847294/step, 12.8389 hours remaining, 3856.847656 MB of memory 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 1890.0968 10409.4849 6888.6329 85.7201 -67665.5003 -538.2668 0.0000 0.0000 21804.3314 -27125.5011 308.1756 -48929.8324 -26958.2599 310.9368 201.8981 217.8007 310996.9603 2.8613 4.3639 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44545000 PRESSURE: 44545500 -265.74 -301.447 5.05955 -301.447 144.794 113.906 5.05955 113.906 -34.3887 GPRESSURE: 44545500 -145.528 -428.115 127.932 -10.144 136.949 -0.452819 14.0829 109.675 -29.3906 PRESSAVG: 44545500 8.85922 -40.8897 -0.697451 -40.8897 -2.69727 10.2092 -0.697451 10.2092 41.6994 GPRESSAVG: 44545500 9.18133 -40.8889 -0.862233 -37.819 -2.25019 10.7435 -1.04435 10.5299 41.6275 TIMING: 44545500 CPU: 17638.5, 0.00847167/step Wall: 17638.5, 0.00847167/step, 12.8358 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44545500 1880.6488 10477.7357 6929.6091 78.8155 -67684.0015 -649.1705 0.0000 0.0000 22124.9770 -26841.3858 312.7075 -48966.3629 -26662.7473 311.2587 -51.7781 -12.6564 311146.4665 15.9538 16.1862 LDB: ============= START OF LOAD BALANCING ============== 17640.4 LDB: ============== END OF LOAD BALANCING =============== 17640.4 LDB: =============== DONE WITH MIGRATION ================ 17640.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17640.8 LDB: Largest compute 3089 load 0.040988 is 13.7% of average load 0.298888 LDB: Average compute 0.010228 is 3.4% of average load 0.298888 LDB: TIME 17640.8 LOAD: AVG 0.298888 MAX 0.326109 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17640.8 LOAD: AVG 0.298888 MAX 0.326109 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17640.8 LOAD: AVG 0.298888 MAX 0.315069 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17640.8 LDB: =============== DONE WITH MIGRATION ================ 17640.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44546000 314.45 198.113 54.1476 198.113 451.799 -343.687 54.1476 -343.687 453.058 GPRESSURE: 44546000 378.446 -31.6157 -29.4015 337.867 533.263 -385.876 17.1724 -241.025 386.514 PRESSAVG: 44546000 43.5487 -57.3815 -45.8381 -57.3815 4.11412 -13.1744 -45.8381 -13.1744 -9.31688 GPRESSAVG: 44546000 43.4995 -57.1079 -44.9992 -56.412 5.04728 -13.1955 -45.2769 -15.5304 -10.2049 TIMING: 44546000 CPU: 17642.7, 0.00846465/step Wall: 17642.7, 0.00846465/step, 12.8239 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44546000 1867.4237 10414.1516 6874.8858 87.3759 -67657.0267 -459.7195 0.0000 0.0000 22098.9003 -26774.0089 312.3390 -48872.9092 -26609.9275 312.3626 406.4361 432.7406 312313.4566 12.7820 12.7806 PRESSURE: 44546500 -4.38608 -265.183 -419.489 -265.183 153.632 5.91545 -419.489 5.91545 -30.3455 GPRESSURE: 44546500 32.8909 -79.1733 -333.088 -165.587 119.778 59.8978 -338.75 45.0896 54.4254 PRESSAVG: 44546500 70.8601 -53.221 -115.273 -53.221 38.2216 23.6359 -115.273 23.6359 9.2409 GPRESSAVG: 44546500 70.0476 -54.3916 -114.067 -54.0529 38.622 21.3042 -116.213 26.1717 9.29354 TIMING: 44546500 CPU: 17646.9, 0.00847995/step Wall: 17646.9, 0.00847995/step, 12.846 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44546500 1893.6314 10415.0111 6908.2366 84.5102 -67735.8165 -468.8612 0.0000 0.0000 22044.2920 -26858.9965 311.5671 -48903.2885 -26683.1949 312.4026 39.6336 69.0313 312056.2847 39.4409 39.3211 PRESSURE: 44547000 152.125 276.668 -11.5075 276.668 -869.836 -311.624 -11.5075 -311.624 -384.416 GPRESSURE: 44547000 160.557 317.467 -92.8876 42.5287 -787.563 -308.972 80.9656 -171.261 -417.043 PRESSAVG: 44547000 24.4721 -41.6467 -56.7149 -41.6467 -13.43 40.0056 -56.7149 40.0056 15.8019 GPRESSAVG: 44547000 26.1121 -40.3259 -59.2519 -41.9081 -13.1985 40.6527 -55.2721 40.3232 14.7519 TIMING: 44547000 CPU: 17651.1, 0.00842241/step Wall: 17651.1, 0.0084224/step, 12.7576 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44547000 1862.9536 10361.6193 6851.5668 80.9420 -67657.2354 -635.9120 0.0000 0.0000 21923.0542 -27213.0113 309.8536 -49136.0656 -27037.4284 311.4944 -367.3759 -348.0163 311399.9192 8.9480 9.2218 LDB: ============= START OF LOAD BALANCING ============== 17654 LDB: ============== END OF LOAD BALANCING =============== 17654 LDB: =============== DONE WITH MIGRATION ================ 17654 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17654.3 LDB: Largest compute 388 load 0.043698 is 14.5% of average load 0.300868 LDB: Average compute 0.010262 is 3.4% of average load 0.300868 LDB: TIME 17654.3 LOAD: AVG 0.300868 MAX 0.322766 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17654.3 LOAD: AVG 0.300868 MAX 0.322766 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17654.3 LOAD: AVG 0.300868 MAX 0.316747 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17654.3 LDB: =============== DONE WITH MIGRATION ================ 17654.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44547500 -266.728 -286.905 472.163 -286.905 1157.51 192.393 472.163 192.393 823.568 GPRESSURE: 44547500 82.445 -351.11 470.84 -172.571 935.367 250.482 556.05 212.651 822.874 PRESSAVG: 44547500 34.2366 16.0641 -2.1202 16.0641 48.9486 -8.95569 -2.1202 -8.95569 13.492 GPRESSAVG: 44547500 32.104 16.7972 -1.0156 14.8486 47.8964 -8.17553 -4.36624 -8.49886 16.0161 TIMING: 44547500 CPU: 17655.4, 0.00849215/step Wall: 17655.4, 0.00849215/step, 12.8621 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44547500 1906.8134 10261.9321 6897.3146 88.5112 -68169.2322 -383.1495 0.0000 0.0000 21940.2739 -27457.5365 310.0970 -49397.8104 -27281.0328 309.9677 571.4505 613.5623 309961.2216 32.2257 32.0055 PRESSURE: 44548000 159.689 79.818 199.754 79.818 207.742 -254.896 199.754 -254.896 309.177 GPRESSURE: 44548000 272.017 -26.0766 279.381 225.833 217.972 -184.626 -90.6552 -293.361 246.749 PRESSAVG: 44548000 10.8412 -2.21268 62.8186 -2.21268 36.5187 15.4837 62.8186 15.4837 -14.0628 GPRESSAVG: 44548000 8.9561 -2.72971 64.3292 -2.0747 36.3917 16.543 61.5609 15.7669 -12.567 TIMING: 44548000 CPU: 17659.7, 0.00852022/step Wall: 17659.7, 0.00852022/step, 12.9034 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44548000 1839.4872 10308.4872 6841.8749 90.2362 -67696.5397 -674.5486 0.0000 0.0000 21745.9683 -27545.0344 307.3507 -49291.0027 -27370.5453 309.7359 225.5359 245.5790 310493.4755 11.0990 10.9269 PRESSURE: 44548500 -827.521 247.442 -287.126 247.442 -267.852 -549.083 -287.126 -549.083 10.4131 GPRESSURE: 44548500 -647.833 118.703 -145.686 391.395 -453.308 -473.759 -262.7 -384.949 -10.8418 PRESSAVG: 44548500 32.0202 -24.945 -11.7824 -24.945 38.9036 3.28196 -11.7824 3.28196 -22.0319 GPRESSAVG: 44548500 32.569 -23.1855 -10.8624 -24.7499 36.9944 3.85528 -14.7178 2.8912 -21.965 TIMING: 44548500 CPU: 17663.9, 0.0085118/step Wall: 17663.9, 0.0085118/step, 12.8895 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44548500 1847.7185 10406.3865 6893.1513 86.7789 -67454.2436 -917.9533 0.0000 0.0000 21890.9497 -27247.2121 309.3999 -49138.1618 -27077.0371 309.3957 -361.6531 -370.6612 311138.1228 16.2973 15.8661 LDB: ============= START OF LOAD BALANCING ============== 17667.6 LDB: ============== END OF LOAD BALANCING =============== 17667.6 LDB: =============== DONE WITH MIGRATION ================ 17667.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17667.9 LDB: Largest compute 388 load 0.042218 is 14.0% of average load 0.300656 LDB: Average compute 0.010293 is 3.4% of average load 0.300656 LDB: TIME 17667.9 LOAD: AVG 0.300656 MAX 0.325263 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17667.9 LOAD: AVG 0.300656 MAX 0.325263 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17667.9 LOAD: AVG 0.300656 MAX 0.31698 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17667.9 LDB: =============== DONE WITH MIGRATION ================ 17667.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44549000 -466.97 103.131 81.7131 103.131 -456.665 -127.884 81.7131 -127.884 64.1319 GPRESSURE: 44549000 -459.853 -37.686 186.723 85.4286 -425.975 -11.5304 39.3037 -135.275 57.3035 PRESSAVG: 44549000 -47.9508 -27.5961 98.8478 -27.5961 26.7026 -33.03 98.8478 -33.03 0.262215 GPRESSAVG: 44549000 -47.3698 -28.9034 98.0465 -28.1722 26.5433 -32.61 98.5026 -34.9103 -0.779382 TIMING: 44549000 CPU: 17668.2, 0.00849503/step Wall: 17668.2, 0.00849503/step, 12.8629 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44549000 1916.0233 10368.7015 6866.2918 93.6375 -67816.7408 -718.2378 0.0000 0.0000 22062.5044 -27227.8201 311.8246 -49290.3245 -27062.0216 310.7065 -286.5008 -276.1749 309427.3348 -6.9953 -7.2020 PRESSURE: 44549500 164.703 -261.238 -248.163 -261.238 596.795 217.974 -248.163 217.974 504.793 GPRESSURE: 44549500 217.386 -69.2263 -156.569 -240.689 480.266 206.013 -291.282 76.0892 560.508 PRESSAVG: 44549500 -0.799724 -13.9301 8.96004 -13.9301 -11.7796 -39.605 8.96004 -39.605 -18.2082 GPRESSAVG: 44549500 -2.26412 -10.7936 8.99919 -12.9739 -11.1501 -39.1902 6.42304 -40.6063 -16.4289 TIMING: 44549500 CPU: 17672.4, 0.00855551/step Wall: 17672.4, 0.00855551/step, 12.9533 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44549500 1867.0343 10467.5806 6849.4295 68.3634 -67980.6176 -468.7189 0.0000 0.0000 21998.6891 -27198.2395 310.9226 -49196.9286 -27028.9727 311.0485 422.0968 419.3867 310388.5916 -10.2625 -9.9477 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 -805.907 83.6669 342.536 83.6669 -517.896 -338.006 342.536 -338.006 -602.357 GPRESSURE: 44550000 -761.662 -100.381 268.59 40.4805 -504.8 -349.909 275.824 -189.461 -565.565 PRESSAVG: 44550000 -12.6791 -26.963 21.734 -26.963 -8.64337 -34.9186 21.734 -34.9186 -13.7339 GPRESSAVG: 44550000 -13.1645 -25.9506 21.5964 -25.8781 -7.51711 -35.4116 22.7448 -31.6103 -13.8462 TIMING: 44550000 CPU: 17676.7, 0.00855117/step Wall: 17676.7, 0.00855117/step, 12.9455 hours remaining, 3856.847656 MB of memory 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 1896.2856 10429.3680 6832.0079 72.3631 -67590.3607 -941.8036 0.0000 0.0000 21702.5073 -27599.6324 306.7365 -49302.1397 -27424.4910 310.2515 -642.0534 -610.6757 310482.8350 -11.6855 -11.5093 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44550000 LDB: ============= START OF LOAD BALANCING ============== 17681.3 LDB: ============== END OF LOAD BALANCING =============== 17681.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17681.3 LDB: ============= START OF LOAD BALANCING ============== 17681.6 LDB: Largest compute 87 load 0.042273 is 14.1% of average load 0.300618 LDB: Average compute 0.010290 is 3.4% of average load 0.300618 LDB: TIME 17681.6 LOAD: AVG 0.300618 MAX 0.327558 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17681.6 LOAD: AVG 0.300618 MAX 0.327558 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17681.6 LOAD: AVG 0.300618 MAX 0.316944 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17681.6 LDB: =============== DONE WITH MIGRATION ================ 17681.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44550500 -684.333 -252.75 -103.763 -252.75 -443.844 167.602 -103.763 167.602 498.682 GPRESSURE: 44550500 -713.379 -142.803 -123.602 -204.078 -150.224 78.8521 137.908 162.655 362.262 PRESSAVG: 44550500 -9.04836 24.9471 -29.419 24.9471 -8.44562 -4.59053 -29.419 -4.59053 -3.0447 GPRESSAVG: 44550500 -8.13568 24.445 -30.1459 25.5676 -8.29141 -4.11141 -30.6116 -4.32447 -3.55668 TIMING: 44550500 CPU: 17681, 0.00858816/step Wall: 17681, 0.00858816/step, 13.0003 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44550500 1888.3642 10300.9680 6867.6464 77.4175 -67823.1327 -860.2256 0.0000 0.0000 22180.0415 -27368.9208 313.4858 -49548.9622 -27189.8347 310.4638 -209.8315 -167.1139 309275.5584 -6.8462 -6.6613 PRESSURE: 44551000 396.919 -77.9211 314.167 -77.9211 -30.9876 90.1961 314.167 90.1961 -76.6778 GPRESSURE: 44551000 250.113 -5.35759 249.997 -23.1904 102.447 127.67 340.001 37.7557 -10.9515 PRESSAVG: 44551000 -18.7132 15.7654 -2.25079 15.7654 -40.612 -17.8375 -2.25079 -17.8375 11.5064 GPRESSAVG: 44551000 -19.4747 16.5184 -2.14093 13.488 -40.4768 -18.4482 -3.40468 -19.8228 10.9616 TIMING: 44551000 CPU: 17685.2, 0.00846538/step Wall: 17685.2, 0.00846538/step, 12.8133 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44551000 1814.4878 10368.0453 6867.9795 88.7253 -67747.6386 -597.5501 0.0000 0.0000 22018.7609 -27187.1899 311.2063 -49205.9509 -27014.0302 311.5372 96.4180 113.8693 309838.5249 -15.9396 -16.3300 PRESSURE: 44551500 200.172 -386.713 63.8566 -386.713 27.8604 170.076 63.8566 170.076 475.824 GPRESSURE: 44551500 105.963 -271.134 -134.574 -108.095 199.217 188.891 140.096 116.86 382.326 PRESSAVG: 44551500 -37.3132 41.2963 -0.25076 41.2963 23.9353 -64.9097 -0.25076 -64.9097 51.8721 GPRESSAVG: 44551500 -35.9284 39.3866 -1.70436 41.2161 24.5424 -64.1902 -1.40161 -66.7663 51.9512 TIMING: 44551500 CPU: 17689.5, 0.00850547/step Wall: 17689.5, 0.00850547/step, 12.8728 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44551500 1813.5922 10430.9099 6822.7548 81.9074 -67750.1170 -663.1932 0.0000 0.0000 21929.9852 -27334.1608 309.9516 -49264.1460 -27167.1727 310.8944 234.6190 229.1688 310381.5656 12.8314 13.5217 LDB: ============= START OF LOAD BALANCING ============== 17694.8 LDB: ============== END OF LOAD BALANCING =============== 17694.8 LDB: =============== DONE WITH MIGRATION ================ 17694.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17695.2 LDB: Largest compute 130 load 0.040982 is 13.6% of average load 0.300976 LDB: Average compute 0.010292 is 3.4% of average load 0.300976 LDB: TIME 17695.2 LOAD: AVG 0.300976 MAX 0.323561 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17695.2 LOAD: AVG 0.300976 MAX 0.323561 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17695.2 LOAD: AVG 0.300976 MAX 0.317524 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17695.2 LDB: =============== DONE WITH MIGRATION ================ 17695.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44552000 476.699 137.908 -193.6 137.908 269.27 167.912 -193.6 167.912 674.395 GPRESSURE: 44552000 517.779 -95.5107 -108.137 175.373 320.063 -31.3625 -130.983 89.4834 623.497 PRESSAVG: 44552000 3.82292 -8.29117 -9.01931 -8.29117 40.4832 -6.89957 -9.01931 -6.89957 16.2295 GPRESSAVG: 44552000 4.58726 -8.12245 -9.43051 -7.24059 40.8269 -5.87841 -9.43798 -6.82438 17.0765 TIMING: 44552000 CPU: 17693.7, 0.00848692/step Wall: 17693.7, 0.00848692/step, 12.8435 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44552000 1810.9041 10293.3674 6872.5029 78.6399 -67911.3253 -625.8368 0.0000 0.0000 21846.6428 -27635.1049 308.7736 -49481.7477 -27466.3906 309.5253 473.4548 487.1128 308845.1061 20.1786 20.8302 PRESSURE: 44552500 630.979 157.574 -27.6192 157.574 21.9647 10.0024 -27.6192 10.0024 -395.356 GPRESSURE: 44552500 531.535 279.044 18.5015 6.6104 55.0123 -75.0366 -91.4815 -14.5659 -342.879 PRESSAVG: 44552500 130.219 26.3061 43.9161 26.3061 -74.4538 16.9654 43.9161 16.9654 10.1945 GPRESSAVG: 44552500 130.129 25.8671 43.1122 26.5896 -74.4638 15.5365 44.6319 17.1417 9.73306 TIMING: 44552500 CPU: 17698, 0.00852098/step Wall: 17698, 0.00852098/step, 12.8939 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44552500 1843.4547 10370.2596 6866.1459 85.9460 -68220.5151 -470.2078 0.0000 0.0000 21893.5008 -27631.4159 309.4359 -49524.9167 -27466.7080 308.6814 85.8626 81.2228 310779.7397 21.9866 21.7993 PRESSURE: 44553000 324.634 -239.887 42.6881 -239.887 -53.4969 19.5666 42.6881 19.5666 59.1176 GPRESSURE: 44553000 254.254 -208.538 171.383 -168.309 22.6398 -51.3494 -198.046 73.766 49.0959 PRESSAVG: 44553000 4.53639 -7.25231 -15.5225 -7.25231 10.7237 -4.60816 -15.5225 -4.60816 12.1385 GPRESSAVG: 44553000 3.80521 -6.93291 -13.9389 -8.79207 10.8024 -3.11186 -13.605 -4.40376 14.147 TIMING: 44553000 CPU: 17702.3, 0.008524/step Wall: 17702.3, 0.008524/step, 12.8973 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44553000 1840.3019 10383.8945 6868.7955 77.1733 -67768.0038 -627.4431 0.0000 0.0000 21887.8577 -27337.4240 309.3562 -49225.2817 -27169.3946 309.2115 110.0850 108.6631 310550.1197 9.1329 9.5849 PRESSURE: 44553500 -272.428 -239.267 -249.423 -239.267 142.165 87.1304 -249.423 87.1304 -30.7868 GPRESSURE: 44553500 -184.299 -180.759 -117.47 -336.246 -8.40055 145.813 -289.891 -85.5387 63.983 PRESSAVG: 44553500 -6.24306 20.6377 -41.4525 20.6377 -23.8779 -57.9093 -41.4525 -57.9093 -15.703 GPRESSAVG: 44553500 -3.96016 21.2047 -41.954 21.7283 -23.9252 -59.3239 -41.2325 -57.6835 -18.3822 TIMING: 44553500 CPU: 17706.5, 0.00852414/step Wall: 17706.5, 0.00852414/step, 12.8963 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44553500 1869.9523 10136.8532 6832.0276 99.1717 -67743.4712 -715.1625 0.0000 0.0000 21927.7148 -27592.9141 309.9195 -49520.6289 -27419.2061 309.7420 -53.6832 -42.9055 310499.5384 -15.2747 -15.4226 LDB: ============= START OF LOAD BALANCING ============== 17708.5 LDB: ============== END OF LOAD BALANCING =============== 17708.5 LDB: =============== DONE WITH MIGRATION ================ 17708.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17708.8 LDB: Largest compute 388 load 0.042754 is 14.2% of average load 0.300742 LDB: Average compute 0.010253 is 3.4% of average load 0.300742 LDB: TIME 17708.8 LOAD: AVG 0.300742 MAX 0.324309 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17708.8 LOAD: AVG 0.300742 MAX 0.324309 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17708.8 LOAD: AVG 0.300742 MAX 0.317203 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17708.8 LDB: =============== DONE WITH MIGRATION ================ 17708.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44554000 91.5792 134.417 -26.9673 134.417 396.497 -45.3666 -26.9673 -45.3666 -27.4431 GPRESSURE: 44554000 285.147 139.808 -3.57733 -175.543 257.257 36.3442 86.3681 -65.6291 -11.8779 PRESSAVG: 44554000 30.1871 -26.3921 -14.4301 -26.3921 27.9969 -30.2043 -14.4301 -30.2043 25.2431 GPRESSAVG: 44554000 30.7979 -27.1026 -14.6373 -25.6697 27.1387 -29.2855 -14.8696 -30.4052 26.1954 TIMING: 44554000 CPU: 17710.8, 0.008523/step Wall: 17710.8, 0.008523/step, 12.8934 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44554000 1862.4500 10425.6202 6759.4555 80.5412 -67636.3945 -801.0215 0.0000 0.0000 22010.8462 -27298.5029 311.0944 -49309.3491 -27119.9417 309.3120 153.5444 176.8419 309913.7999 27.8091 28.0440 PRESSURE: 44554500 -131.453 10.5449 -456.217 10.5449 15.6939 158.119 -456.217 158.119 -634.887 GPRESSURE: 44554500 15.227 31.1376 -409.539 -93.8506 -89.2307 198.751 -225.137 108.201 -561.192 PRESSAVG: 44554500 23.7061 -15.5816 -5.85713 -15.5816 24.4791 10.5676 -5.85713 10.5676 24.8338 GPRESSAVG: 44554500 21.1407 -14.7957 -4.68416 -14.6697 24.9777 10.5347 -4.28784 10.8434 24.8079 TIMING: 44554500 CPU: 17715, 0.00840994/step Wall: 17715, 0.00840994/step, 12.7212 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44554500 1834.2149 10314.2254 6869.3724 88.1282 -68033.8029 -539.9499 0.0000 0.0000 21720.8320 -27746.9799 306.9955 -49467.8120 -27572.4420 309.5460 -250.2152 -211.7318 310999.7077 24.3397 23.6421 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 -270.764 156.58 -180.273 156.58 -105.307 370.623 -180.273 370.623 -63.4874 GPRESSURE: 44555000 -333.25 75.1992 -190.059 66.561 -99.8583 246.294 -157.535 427.466 21.3013 PRESSAVG: 44555000 14.1794 4.51475 -6.552 4.51475 -17.7512 -26.9324 -6.552 -26.9324 3.94133 GPRESSAVG: 44555000 15.8656 3.79135 -6.6356 1.82098 -17.4562 -28.0952 -6.16786 -27.7786 3.30504 TIMING: 44555000 CPU: 17719.2, 0.00847951/step Wall: 17719.2, 0.00847951/step, 12.8253 hours remaining, 3856.847656 MB of memory 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 1873.0039 10476.7015 6815.6022 89.0714 -67444.6694 -796.9128 0.0000 0.0000 21892.6363 -27094.5670 309.4237 -48987.2033 -26932.7431 309.4120 -146.5195 -137.2689 312894.6550 0.1232 0.5715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44555000 LDB: ============= START OF LOAD BALANCING ============== 17722 LDB: ============== END OF LOAD BALANCING =============== 17722 LDB: =============== DONE WITH MIGRATION ================ 17722 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17722.4 LDB: Largest compute 3055 load 0.041342 is 13.8% of average load 0.300560 LDB: Average compute 0.010266 is 3.4% of average load 0.300560 LDB: TIME 17722.4 LOAD: AVG 0.30056 MAX 0.322227 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17722.4 LOAD: AVG 0.30056 MAX 0.322227 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17722.4 LOAD: AVG 0.30056 MAX 0.316926 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17722.4 LDB: =============== DONE WITH MIGRATION ================ 17722.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44555500 -149.232 -66.3074 496.426 -66.3074 229.44 -21.9606 496.426 -21.9606 -362.722 GPRESSURE: 44555500 -280.849 -18.5129 398.919 -366.169 294.701 -136.715 586.361 76.0296 -242.607 PRESSAVG: 44555500 -3.84715 3.10865 -12.4729 3.10865 35.9033 -55.9488 -12.4729 -55.9488 15.9104 GPRESSAVG: 44555500 -3.73105 2.68281 -10.2708 2.64562 36.3836 -55.9419 -12.3368 -54.2369 15.7921 TIMING: 44555500 CPU: 17723.5, 0.00850092/step Wall: 17723.5, 0.00850092/step, 12.8565 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44555500 1864.2812 10363.4587 6849.3829 89.0793 -67693.8318 -619.5775 0.0000 0.0000 22130.8618 -27016.3455 312.7907 -49147.2073 -26847.9661 311.3908 -94.1713 -76.2520 310501.3322 15.9889 16.1482 PRESSURE: 44556000 -110.194 -32.3873 -363.834 -32.3873 156.835 -238.391 -363.834 -238.391 -941.868 GPRESSURE: 44556000 -71.7564 125.633 -107.645 -95.6658 159.018 -437.075 -687.938 -404.914 -919.819 PRESSAVG: 44556000 -46.5321 33.1455 -18.1561 33.1455 15.6046 -3.85172 -18.1561 -3.85172 11.2436 GPRESSAVG: 44556000 -47.5658 32.9734 -17.9428 34.4109 16.5118 -5.27503 -18.9577 -2.14991 11.029 TIMING: 44556000 CPU: 17727.7, 0.00846946/step Wall: 17727.7, 0.00846946/step, 12.8077 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44556000 1965.5180 10378.7567 6809.6994 71.8500 -67557.9881 -673.6694 0.0000 0.0000 21942.3588 -27063.4745 310.1265 -49005.8333 -26899.6745 310.9900 -298.4090 -277.5191 312439.2401 -6.5613 -6.6750 PRESSURE: 44556500 -209.562 -177.286 341.189 -177.286 -128.699 288.879 341.189 288.879 -551.086 GPRESSURE: 44556500 -191.85 8.76845 461.306 -84.4666 -87.8993 477.371 304.214 201.817 -535.778 PRESSAVG: 44556500 -3.62439 29.4242 -42.0002 29.4242 -5.55562 -30.2637 -42.0002 -30.2637 -18.6817 GPRESSAVG: 44556500 -1.87354 31.1419 -42.2341 27.7526 -6.35407 -29.4058 -43.1675 -30.243 -17.4518 TIMING: 44556500 CPU: 17731.9, 0.00847319/step Wall: 17731.9, 0.00847319/step, 12.8122 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44556500 1895.5529 10355.5307 6832.9140 83.9639 -67785.8448 -516.0402 0.0000 0.0000 21902.7670 -27231.1565 309.5669 -49133.9235 -27069.2584 310.0871 -296.4489 -271.8423 309745.2199 -9.2872 -8.5598 LDB: ============= START OF LOAD BALANCING ============== 17735.6 LDB: ============== END OF LOAD BALANCING =============== 17735.6 LDB: =============== DONE WITH MIGRATION ================ 17735.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17736 LDB: Largest compute 3196 load 0.042016 is 14.0% of average load 0.300031 LDB: Average compute 0.010245 is 3.4% of average load 0.300031 LDB: TIME 17736 LOAD: AVG 0.300031 MAX 0.329937 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17736 LOAD: AVG 0.300031 MAX 0.329937 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17736 LOAD: AVG 0.300031 MAX 0.315575 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17736 LDB: =============== DONE WITH MIGRATION ================ 17736 Info: useSync: 1 useProxySync: 0 PRESSURE: 44557000 -25.9684 -243.184 56.8723 -243.184 237.287 -269.348 56.8723 -269.348 -209.178 GPRESSURE: 44557000 80.8193 -193.386 122.361 -287.779 201.258 -219.521 -31.5169 -203.363 -275.524 PRESSAVG: 44557000 51.433 18.4438 17.585 18.4438 -30.3074 19.3022 17.585 19.3022 40.3904 GPRESSAVG: 44557000 50.0991 18.9709 16.3284 17.8375 -28.9426 18.9299 19.9283 19.6737 40.1804 TIMING: 44557000 CPU: 17736.2, 0.00847451/step Wall: 17736.2, 0.00847451/step, 12.813 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44557000 1795.7431 10249.7018 6887.9315 90.4237 -67771.9093 -554.1081 0.0000 0.0000 22022.4505 -27279.7667 311.2584 -49302.2172 -27109.1505 309.9409 0.7138 2.1845 309994.7395 20.5053 20.4457 PRESSURE: 44557500 336.725 185.962 113.981 185.962 314.22 -472.96 113.981 -472.96 -328.995 GPRESSURE: 44557500 303.472 -47.9372 131.224 196.274 317.968 -351.816 38.1912 -435.332 -293.049 PRESSAVG: 44557500 84.1077 -49.4626 21.0781 -49.4626 -62.4496 11.7395 21.0781 11.7395 8.49457 GPRESSAVG: 44557500 84.7139 -52.217 21.5909 -49.8762 -63.8167 10.0287 20.2993 12.5919 7.85927 TIMING: 44557500 CPU: 17740.4, 0.00844969/step Wall: 17740.4, 0.00844969/step, 12.7743 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44557500 1853.4729 10476.9070 6840.8879 90.4018 -67999.9877 -502.1562 0.0000 0.0000 21957.1744 -27283.2998 310.3359 -49240.4743 -27115.4118 310.8067 107.3167 109.4638 311956.1895 10.0509 9.5855 PRESSURE: 44558000 -36.7227 102.927 -178.096 102.927 -925.643 -194.776 -178.096 -194.776 -681.228 GPRESSURE: 44558000 30.727 -92.5017 -120.033 59.8727 -1022.8 -222.438 -477.241 -195.004 -608.561 PRESSAVG: 44558000 92.4401 1.03868 3.37581 1.03868 -106.222 23.2481 3.37581 23.2481 -31.3769 GPRESSAVG: 44558000 93.4316 1.18028 3.10596 0.298049 -105.933 23.0293 2.27752 24.3437 -32.0257 TIMING: 44558000 CPU: 17744.7, 0.00849405/step Wall: 17744.7, 0.00849405/step, 12.8402 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44558000 1931.3521 10409.2910 6764.0303 83.4857 -67802.1187 -639.6018 0.0000 0.0000 21936.7433 -27316.8181 310.0471 -49253.5614 -27147.9022 310.5360 -547.8645 -533.5449 312256.5637 -15.0529 -14.8424 LDB: ============= START OF LOAD BALANCING ============== 17749.2 LDB: ============== END OF LOAD BALANCING =============== 17749.2 LDB: =============== DONE WITH MIGRATION ================ 17749.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17749.5 LDB: Largest compute 3191 load 0.044010 is 14.6% of average load 0.301361 LDB: Average compute 0.010249 is 3.4% of average load 0.301361 LDB: TIME 17749.5 LOAD: AVG 0.301361 MAX 0.32876 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17749.5 LOAD: AVG 0.301361 MAX 0.32876 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17749.5 LOAD: AVG 0.301361 MAX 0.317934 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17749.5 LDB: =============== DONE WITH MIGRATION ================ 17749.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44558500 -364.547 -225.599 175.99 -225.599 -161.752 -97.4291 175.99 -97.4291 -499.555 GPRESSURE: 44558500 -254.009 -296.154 421.331 -304.026 -199.09 -26.3064 160.058 -15.6547 -576.295 PRESSAVG: 44558500 32.5831 59.5646 86.0075 59.5646 -30.6434 -17.955 86.0075 -17.955 -1.86724 GPRESSAVG: 44558500 30.7422 60.9351 86.0543 58.3535 -31.8122 -18.1474 86.9969 -17.695 -1.37317 TIMING: 44558500 CPU: 17748.9, 0.00844524/step Wall: 17748.9, 0.00844524/step, 12.7652 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44558500 1859.7746 10215.7385 6868.5793 86.6571 -67945.2919 -725.2483 0.0000 0.0000 22144.2856 -27495.5053 312.9804 -49639.7909 -27320.0029 309.7891 -341.9512 -343.1313 310179.2174 0.0242 -0.8144 PRESSURE: 44559000 94.3793 371.577 -158.229 371.577 -342.489 128.098 -158.229 128.098 -11.5998 GPRESSURE: 44559000 91.9055 192.331 -102.376 277.197 -236.429 75.4249 7.46751 23.9057 -94.0234 PRESSAVG: 44559000 50.3465 48.1381 -19.5717 48.1381 0.997911 -23.4513 -19.5717 -23.4513 23.4823 GPRESSAVG: 44559000 51.2309 48.5681 -18.6481 48.163 1.39331 -22.1334 -20.0223 -24.6035 22.895 TIMING: 44559000 CPU: 17753.1, 0.00845733/step Wall: 17753.1, 0.00845733/step, 12.7823 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44559000 1894.1479 10409.2441 6842.0015 88.5824 -67646.8064 -825.5330 0.0000 0.0000 22110.0148 -27128.3486 312.4960 -49238.3635 -26956.3508 311.1923 -86.5700 -79.5156 311441.8093 24.9422 25.1731 PRESSURE: 44559500 339.837 -56.3542 68.5071 -56.3542 761.276 -311.239 68.5071 -311.239 -225.9 GPRESSURE: 44559500 347.495 1.54073 -52.4278 -145.822 641.664 -300.518 -141.943 -425.774 -67.6017 PRESSAVG: 44559500 59.714 47.6487 -26.6299 47.6487 -67.2997 -7.65878 -26.6299 -7.65878 -29.8816 GPRESSAVG: 44559500 59.1559 48.8647 -26.4909 47.9716 -68.4373 -7.0648 -25.8845 -8.4648 -29.2499 TIMING: 44559500 CPU: 17757.4, 0.00851348/step Wall: 17757.4, 0.00851348/step, 12.866 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44559500 1865.0463 10223.9487 6850.7139 83.6133 -67923.7178 -535.2523 0.0000 0.0000 21978.5874 -27457.0605 310.6385 -49435.6479 -27285.0045 310.1539 291.7376 307.1858 310526.2485 -12.4891 -12.8438 LDB: ============= START OF LOAD BALANCING ============== 17762.7 LDB: ============== END OF LOAD BALANCING =============== 17762.7 LDB: =============== DONE WITH MIGRATION ================ 17762.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17763.1 LDB: Largest compute 388 load 0.043179 is 14.3% of average load 0.301358 LDB: Average compute 0.010271 is 3.4% of average load 0.301358 LDB: TIME 17763.1 LOAD: AVG 0.301358 MAX 0.327339 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17763.1 LOAD: AVG 0.301358 MAX 0.327339 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17763.1 LOAD: AVG 0.301358 MAX 0.316513 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17763.1 LDB: =============== DONE WITH MIGRATION ================ 17763.1 Info: useSync: 1 useProxySync: 0 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 440.134 -129.87 -7.15776 -129.87 -201.254 296.062 -7.15776 296.062 36.4081 GPRESSURE: 44560000 442.744 -255.393 -105.317 -184.646 -176.982 331.616 -146.115 240.699 32.3564 PRESSAVG: 44560000 -38.9474 -5.40738 -14.8729 -5.40738 11.9235 7.83017 -14.8729 7.83017 1.79746 GPRESSAVG: 44560000 -38.0167 -4.74203 -15.5027 -6.5365 13.8176 8.71027 -15.5126 8.06646 3.23251 TIMING: 44560000 CPU: 17761.6, 0.00853903/step Wall: 17761.6, 0.00853903/step, 12.9034 hours remaining, 3856.847656 MB of memory 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 1855.6662 10208.0015 6895.0006 91.2454 -68079.2795 -561.5367 0.0000 0.0000 21947.6266 -27643.2759 310.2009 -49590.9025 -27466.1101 309.6265 91.7626 99.3728 310938.7093 -8.4088 -6.9889 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44560000 PRESSURE: 44560500 120.875 -148.121 116.168 -148.121 390.721 -346.081 116.168 -346.081 -363.015 GPRESSURE: 44560500 259.775 -30.6857 145.545 -134.411 252.659 -95.4515 137.966 -327.093 -307.846 PRESSAVG: 44560500 -18.6366 15.5249 21.6629 15.5249 64.3151 5.43706 21.6629 5.43706 21.1886 GPRESSAVG: 44560500 -16.3908 12.8721 21.362 16.2236 63.0757 3.71146 22.8973 5.15756 21.2592 TIMING: 44560500 CPU: 17765.9, 0.00843799/step Wall: 17765.9, 0.00843799/step, 12.7496 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44560500 1860.0608 10251.0833 6864.2395 80.1534 -67954.5800 -532.2237 0.0000 0.0000 22035.3240 -27395.9426 311.4404 -49431.2666 -27213.9491 310.0694 49.5272 68.1961 310390.7553 22.2890 22.6480 PRESSURE: 44561000 131.869 62.392 -430.792 62.392 -7.04748 13.5028 -430.792 13.5028 -62.2721 GPRESSURE: 44561000 131.735 -62.9469 -433.243 14.1366 10.9295 -63.0919 -514.416 -150.066 11.9193 PRESSAVG: 44561000 -64.0979 -2.12033 -41.8179 -2.12033 82.0697 -22.6296 -41.8179 -22.6296 -25.7693 GPRESSAVG: 44561000 -64.8895 -0.467673 -41.6133 0.502574 83.2663 -23.1217 -42.9198 -21.3464 -25.5932 TIMING: 44561000 CPU: 17770.1, 0.00842968/step Wall: 17770.1, 0.00842968/step, 12.7358 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44561000 1872.8957 10170.5833 6822.5093 76.6473 -67742.4379 -719.9702 0.0000 0.0000 22031.2227 -27488.5497 311.3824 -49519.7724 -27312.5083 309.3262 20.8498 51.5280 311146.0091 -2.5992 -2.4055 PRESSURE: 44561500 732.954 -112.852 308.085 -112.852 -127.555 530.552 308.085 530.552 -115.965 GPRESSURE: 44561500 515.003 -53.0207 195.231 3.87508 -1.7783 544.915 143.261 435.356 22.5309 PRESSAVG: 44561500 -47.9621 35.7807 -35.7918 35.7807 46.2063 43.3336 -35.7918 43.3336 -47.6704 GPRESSAVG: 44561500 -47.4377 36.0363 -35.4578 35.7916 46.8476 43.4123 -34.1151 43.9186 -46.578 TIMING: 44561500 CPU: 17774.3, 0.00846222/step Wall: 17774.3, 0.00846222/step, 12.7838 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44561500 1895.0068 10308.5143 6866.5546 80.1804 -68119.2710 -514.6675 0.0000 0.0000 22035.8445 -27447.8380 311.4477 -49483.6825 -27274.4711 309.9047 163.1449 178.5852 310424.8334 -16.4754 -15.7227 LDB: ============= START OF LOAD BALANCING ============== 17776.3 LDB: ============== END OF LOAD BALANCING =============== 17776.3 LDB: =============== DONE WITH MIGRATION ================ 17776.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17776.6 LDB: Largest compute 1532 load 0.044720 is 14.9% of average load 0.301041 LDB: Average compute 0.010250 is 3.4% of average load 0.301041 LDB: TIME 17776.6 LOAD: AVG 0.301041 MAX 0.322508 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17776.6 LOAD: AVG 0.301041 MAX 0.322508 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17776.6 LOAD: AVG 0.301041 MAX 0.317496 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17776.6 LDB: =============== DONE WITH MIGRATION ================ 17776.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44562000 -68.443 -157.642 190.181 -157.642 -65.6399 150.048 190.181 150.048 438.188 GPRESSURE: 44562000 16.8019 -237.66 115.379 -157.894 -30.8016 52.2644 44.5264 105.977 308.989 PRESSAVG: 44562000 3.74025 -5.82138 -30.258 -5.82138 15.9548 19.8976 -30.258 19.8976 15.5118 GPRESSAVG: 44562000 4.42576 -4.68189 -31.6688 -6.43179 16.4489 19.4281 -31.3678 19.893 15.282 TIMING: 44562000 CPU: 17778.5, 0.00848658/step Wall: 17778.5, 0.00848658/step, 12.8195 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44562000 1873.8273 10419.7014 6805.2168 80.2090 -67958.3076 -612.2859 0.0000 0.0000 21763.9687 -27627.6702 307.6051 -49391.6389 -27453.8650 310.0031 101.3683 98.3299 308991.8772 11.7356 12.0522 PRESSURE: 44562500 25.9127 185.373 108.48 185.373 -434.695 -135.868 108.48 -135.868 362.86 GPRESSURE: 44562500 133.664 329.718 248.38 99.1722 -334.601 -198.893 79.3114 -188.756 245.75 PRESSAVG: 44562500 46.3184 -46.3471 -62.6212 -46.3471 40.1922 -62.0516 -62.6212 -62.0516 6.33913 GPRESSAVG: 44562500 45.5259 -46.7455 -61.2584 -44.8336 39.9564 -63.1011 -60.1081 -61.7321 6.89786 TIMING: 44562500 CPU: 17782.8, 0.00844767/step Wall: 17782.8, 0.00844767/step, 12.7595 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44562500 1831.2579 10277.4416 6881.2748 76.5408 -68126.2443 -566.1904 0.0000 0.0000 21896.8566 -27729.0629 309.4833 -49625.9196 -27554.9026 308.4710 -15.3075 14.9376 308626.8545 30.9499 30.7934 PRESSURE: 44563000 -240.399 191.136 247.944 191.136 283.21 -79.9496 247.944 -79.9496 242.105 GPRESSURE: 44563000 -190.927 313.082 228.442 131.384 229.03 -108.625 187.02 6.53811 364.142 PRESSAVG: 44563000 17.2421 -1.35761 -47.5078 -1.35761 14.4612 -6.79747 -47.5078 -6.79747 -20.643 GPRESSAVG: 44563000 16.2561 -1.41697 -47.5061 -2.82819 14.1145 -5.69554 -48.9427 -6.18218 -21.3268 TIMING: 44563000 CPU: 17787, 0.00842571/step Wall: 17787, 0.00842571/step, 12.7252 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44563000 1814.8419 10305.3784 6863.4546 75.8662 -67900.3913 -610.8404 0.0000 0.0000 21908.1777 -27543.5129 309.6433 -49451.6906 -27376.0659 310.3923 94.9720 134.0819 310128.7841 3.6868 3.0146 LDB: ============= START OF LOAD BALANCING ============== 17789.8 LDB: ============== END OF LOAD BALANCING =============== 17789.8 LDB: =============== DONE WITH MIGRATION ================ 17789.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17790.1 LDB: Largest compute 2942 load 0.042877 is 14.3% of average load 0.300566 LDB: Average compute 0.010269 is 3.4% of average load 0.300566 LDB: TIME 17790.1 LOAD: AVG 0.300566 MAX 0.324867 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17790.1 LOAD: AVG 0.300566 MAX 0.324867 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17790.1 LOAD: AVG 0.300566 MAX 0.316978 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17790.1 LDB: =============== DONE WITH MIGRATION ================ 17790.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44563500 -39.3978 -93.9989 -5.17748 -93.9989 -99.4755 -20.2482 -5.17748 -20.2482 -321.648 GPRESSURE: 44563500 42.1616 -27.3353 118.955 -247.173 87.7167 -80.5714 -13.8159 444.53 -584.526 PRESSAVG: 44563500 -82.823 -33.6013 18.7617 -33.6013 77.7058 -36.9478 18.7617 -36.9478 -17.3748 GPRESSAVG: 44563500 -84.0659 -35.9365 19.527 -32.1931 77.3986 -38.3846 20.3737 -37.7503 -17.1557 TIMING: 44563500 CPU: 17791.2, 0.00846369/step Wall: 17791.2, 0.00846368/step, 12.7813 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44563500 1860.4591 10252.1469 6927.2189 80.1210 -68112.9793 -556.1862 0.0000 0.0000 21966.6086 -27582.6109 310.4692 -49549.2195 -27404.5012 308.5662 -153.5070 -151.5491 309620.2851 -7.4973 -7.9410 PRESSURE: 44564000 104.794 106.3 -114.437 106.3 -422.779 -397.907 -114.437 -397.907 -88.1148 GPRESSURE: 44564000 83.7492 -4.17593 -37.3067 395.677 -394.982 -242.523 -119.688 -398.728 -100.492 PRESSAVG: 44564000 -17.4553 -17.342 27.5989 -17.342 -55.5522 38.3988 27.5989 38.3988 -11.4306 GPRESSAVG: 44564000 -15.6043 -17.9774 28.3976 -16.4142 -58.4651 41.1178 26.4872 39.1045 -12.055 TIMING: 44564000 CPU: 17795.4, 0.00844311/step Wall: 17795.4, 0.00844311/step, 12.7491 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44564000 1884.3629 10287.9193 6805.1263 74.7889 -67839.2629 -798.9260 0.0000 0.0000 21804.0970 -27781.8945 308.1723 -49585.9915 -27610.6374 307.8971 -135.3664 -137.2414 310659.5328 -28.1460 -28.7081 PRESSURE: 44564500 -312.417 241.096 0.198291 241.096 -158.774 0.362752 0.198291 0.362752 -368.394 GPRESSURE: 44564500 -257.184 233.874 -129.06 299.088 -148.76 -6.07654 194.278 -5.52375 -336.649 PRESSAVG: 44564500 -75.3137 -10.4015 -7.43374 -10.4015 47.4468 48.8392 -7.43374 48.8392 -0.989258 GPRESSAVG: 44564500 -76.7036 -11.7528 -7.9826 -8.45969 46.0025 47.1116 -6.69164 49.5981 -0.262304 TIMING: 44564500 CPU: 17799.7, 0.0085332/step Wall: 17799.7, 0.0085332/step, 12.8839 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44564500 1838.7947 10308.5099 6947.2867 78.2352 -67924.8450 -673.7084 0.0000 0.0000 21784.7460 -27640.9809 307.8988 -49425.7269 -27476.4510 307.8230 -279.8615 -247.5309 310372.1483 -9.6187 -10.3211 LDB: ============= START OF LOAD BALANCING ============== 17803.4 LDB: ============== END OF LOAD BALANCING =============== 17803.4 LDB: =============== DONE WITH MIGRATION ================ 17803.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17803.7 LDB: Largest compute 98 load 0.042905 is 14.3% of average load 0.300168 LDB: Average compute 0.010260 is 3.4% of average load 0.300168 LDB: TIME 17803.7 LOAD: AVG 0.300168 MAX 0.325594 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17803.7 LOAD: AVG 0.300168 MAX 0.325594 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17803.7 LOAD: AVG 0.300168 MAX 0.315969 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17803.7 LDB: =============== DONE WITH MIGRATION ================ 17803.7 Info: useSync: 1 useProxySync: 0 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 43.3875 58.1643 181.084 58.1643 -181.339 -278.22 181.084 -278.22 13.0571 GPRESSURE: 44565000 2.38189 -27.2884 294.679 190.158 -139.787 -291.866 301.764 -248.819 106.48 PRESSAVG: 44565000 -23.8318 48.1297 35.811 48.1297 68.5157 42.6636 35.811 42.6636 2.96991 GPRESSAVG: 44565000 -25.1886 46.2024 36.8295 48.2843 66.8328 43.1115 36.0458 40.5212 1.11407 TIMING: 44565000 CPU: 17804, 0.00854816/step Wall: 17804, 0.00854816/step, 12.9054 hours remaining, 3856.847656 MB of memory 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 1866.3573 10306.3784 6863.1203 77.6793 -67900.5356 -498.4041 0.0000 0.0000 21821.7257 -27463.6787 308.4215 -49285.4044 -27297.7117 309.2954 -41.6316 -10.3085 310462.2211 15.8846 14.2528 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44565000 PRESSURE: 44565500 -513.079 -75.181 82.4109 -75.181 43.7531 -111.359 82.4109 -111.359 196.53 GPRESSURE: 44565500 -247.167 -84.2078 74.1631 -226.456 -18.9298 -131.413 17.6829 58.227 126.336 PRESSAVG: 44565500 18.7907 -39.1162 -32.3905 -39.1162 17.2227 39.6057 -32.3905 39.6057 -13.7255 GPRESSAVG: 44565500 18.3267 -35.9379 -33.2464 -39.2318 19.7018 38.5066 -33.3163 40.148 -14.2911 TIMING: 44565500 CPU: 17808.2, 0.00849384/step Wall: 17808.2, 0.00849384/step, 12.8222 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44565500 1895.4067 10194.8218 6880.0481 78.4082 -67826.0358 -724.5963 0.0000 0.0000 21971.1669 -27530.7804 310.5336 -49501.9473 -27362.5290 309.4436 -90.9319 -46.5871 309516.7005 7.4293 7.9125 PRESSURE: 44566000 17.3571 90.0421 153.636 90.0421 -220.245 -254.15 153.636 -254.15 -22.436 GPRESSURE: 44566000 61.6627 226.533 79.7979 127.578 -177.024 -148.652 74.5515 -170.431 -57.3913 PRESSAVG: 44566000 -26.5183 -23.1467 -30.3739 -23.1467 0.205833 45.6062 -30.3739 45.6062 0.188559 GPRESSAVG: 44566000 -25.9799 -25.4646 -32.1614 -24.9729 0.66109 44.3354 -30.4785 47.0332 1.18223 TIMING: 44566000 CPU: 17812.4, 0.0084365/step Wall: 17812.4, 0.0084365/step, 12.7344 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44566000 1895.7881 10225.2608 6865.1806 84.0431 -67862.1068 -544.0258 0.0000 0.0000 21967.8228 -27368.0371 310.4864 -49335.8600 -27201.2092 309.4891 -75.1078 -57.5843 310139.5859 -8.7080 -8.0455 LDB: ============= START OF LOAD BALANCING ============== 17816.9 LDB: ============== END OF LOAD BALANCING =============== 17816.9 LDB: =============== DONE WITH MIGRATION ================ 17817 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17817.3 LDB: Largest compute 1532 load 0.044703 is 14.8% of average load 0.301263 LDB: Average compute 0.010268 is 3.4% of average load 0.301263 LDB: TIME 17817.3 LOAD: AVG 0.301263 MAX 0.329691 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17817.3 LOAD: AVG 0.301263 MAX 0.329691 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17817.3 LOAD: AVG 0.301263 MAX 0.317827 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17817.3 LDB: =============== DONE WITH MIGRATION ================ 17817.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44566500 -297.677 148.335 -216.468 148.335 -230.036 -77.7355 -216.468 -77.7355 176.359 GPRESSURE: 44566500 -261.376 -19.9293 -272.986 -86.3229 -186.767 19.5105 -432.612 -79.0871 212.066 PRESSAVG: 44566500 17.6069 23.0948 -1.42627 23.0948 -9.67389 -27.7173 -1.42627 -27.7173 -32.434 GPRESSAVG: 44566500 17.1303 23.7562 -0.686605 25.8368 -9.35142 -26.8929 0.299281 -29.4347 -31.8198 TIMING: 44566500 CPU: 17816.7, 0.00849525/step Wall: 17816.7, 0.00849525/step, 12.8219 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44566500 1849.1614 10276.6959 6879.4172 80.7984 -67754.6119 -638.0808 0.0000 0.0000 21729.4766 -27577.1432 307.1176 -49306.6198 -27408.4756 309.5928 -117.1177 -78.6926 311097.6460 -8.1670 -8.0136 PRESSURE: 44567000 8.55357 -29.0149 -238.472 -29.0149 -369.393 59.6318 -238.472 59.6318 -195.46 GPRESSURE: 44567000 -62.3215 -41.1392 -247.365 109.632 -284.445 123.418 -266.608 105.081 -238.728 PRESSAVG: 44567000 -37.4471 13.937 -68.6249 13.937 -57.9945 -2.4287 -68.6249 -2.4287 -2.18243 GPRESSAVG: 44567000 -37.2888 13.5829 -70.6428 14.9466 -59.3421 -1.76782 -68.8724 -3.37964 -2.83088 TIMING: 44567000 CPU: 17820.9, 0.00846069/step Wall: 17820.9, 0.00846069/step, 12.7686 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44567000 1914.1669 10305.0432 6888.6530 82.2006 -67447.9447 -873.2237 0.0000 0.0000 21969.8440 -27161.2608 310.5149 -49131.1047 -26988.7151 310.1469 -185.4332 -195.1647 311314.9728 -32.5414 -33.1539 PRESSURE: 44567500 593.773 -131.699 203.005 -131.699 548.368 -130.144 203.005 -130.144 420.237 GPRESSURE: 44567500 547.783 -1.59026 222.651 -157.261 558.294 -73.3006 516.087 -193.193 503.732 PRESSAVG: 44567500 -41.1558 35.1306 -12.9802 35.1306 20.9615 12.6374 -12.9802 12.6374 13.8427 GPRESSAVG: 44567500 -43.097 36.6745 -10.829 34.0969 23.6008 12.4549 -13.2541 13.1336 14.3378 TIMING: 44567500 CPU: 17825.1, 0.00846208/step Wall: 17825.1, 0.00846208/step, 12.7695 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44567500 1841.5675 10442.8370 6832.4988 81.6942 -68151.4322 -456.9211 0.0000 0.0000 21874.4966 -27535.2592 309.1673 -49409.7558 -27366.3549 310.1437 520.7928 536.6031 309072.0160 -2.1172 -1.7195 LDB: ============= START OF LOAD BALANCING ============== 17830.5 LDB: ============== END OF LOAD BALANCING =============== 17830.5 LDB: =============== DONE WITH MIGRATION ================ 17830.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17830.8 LDB: Largest compute 128 load 0.045323 is 15.0% of average load 0.301222 LDB: Average compute 0.010280 is 3.4% of average load 0.301222 LDB: TIME 17830.8 LOAD: AVG 0.301222 MAX 0.324398 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17830.8 LOAD: AVG 0.301222 MAX 0.324398 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17830.8 LOAD: AVG 0.301222 MAX 0.317637 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17830.8 LDB: =============== DONE WITH MIGRATION ================ 17830.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44568000 -128.667 8.06451 116.117 8.06451 -84.3621 -228.965 116.117 -228.965 -178.093 GPRESSURE: 44568000 -211.108 113.855 -7.95751 96.4283 14.6184 -106.691 57.7926 -205.012 -134.35 PRESSAVG: 44568000 -26.3411 -0.655017 37.0955 -0.655017 33.622 -68.6187 37.0955 -68.6187 -3.28948 GPRESSAVG: 44568000 -26.0428 1.22363 36.1401 -1.53443 33.6807 -67.7627 34.6025 -68.5423 -2.33114 TIMING: 44568000 CPU: 17829.4, 0.00846416/step Wall: 17829.4, 0.00846416/step, 12.7715 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44568000 1833.0152 10335.0601 6855.4785 83.8273 -67702.3698 -785.0157 0.0000 0.0000 22044.5883 -27335.4161 311.5713 -49380.0044 -27171.0163 309.5647 -130.3740 -110.2798 310703.3331 1.3305 1.7689 PRESSURE: 44568500 -139.68 -74.208 40.6084 -74.208 108.666 34.0562 40.6084 34.0562 495.826 GPRESSURE: 44568500 -92.5625 -170.789 119.684 -193.25 -17.7458 67.6785 166.242 -23.8626 651.544 PRESSAVG: 44568500 19.5689 -12.6088 3.60088 -12.6088 -13.2067 -74.9129 3.60088 -74.9129 10.6607 GPRESSAVG: 44568500 19.8228 -14.4604 3.91107 -11.3218 -13.7773 -74.3748 5.62196 -74.1326 9.9547 TIMING: 44568500 CPU: 17833.6, 0.008442/step Wall: 17833.6, 0.008442/step, 12.7369 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44568500 1883.9764 10383.7513 6840.6918 91.1340 -67714.2666 -626.3725 0.0000 0.0000 21905.0931 -27235.9925 309.5997 -49141.0856 -27068.0513 310.8565 154.9372 180.4120 310274.2042 5.6743 5.3334 PRESSURE: 44569000 -563.697 48.6716 147.021 48.6716 -36.3477 20.4841 147.021 20.4841 -572.879 GPRESSURE: 44569000 -505.449 35.0223 264.37 -189.131 -132.071 98.886 91.7682 -74.6679 -453.775 PRESSAVG: 44569000 -60.4477 -26.9404 25.9248 -26.9404 13.5337 4.01195 25.9248 4.01195 3.6166 GPRESSAVG: 44569000 -60.1749 -27.5946 24.6947 -30.3591 15.2447 3.83776 27.0593 3.97973 4.08721 TIMING: 44569000 CPU: 17837.8, 0.00847594/step Wall: 17837.8, 0.00847594/step, 12.7869 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44569000 1874.9341 10191.8450 6836.9480 79.7415 -67210.0228 -857.3922 0.0000 0.0000 21915.5039 -27168.4426 309.7469 -49083.9465 -26985.5407 310.6498 -390.9747 -363.7651 310094.3944 -14.4325 -13.6143 PRESSURE: 44569500 -21.8637 155.187 -229.754 155.187 -374.835 -168.044 -229.754 -168.044 -255.15 GPRESSURE: 44569500 51.5398 122.842 -197.302 239.888 -362.394 -104.797 -86.4125 -38.576 -310.57 PRESSAVG: 44569500 0.438442 -20.6003 -71.3971 -20.6003 85.7842 -59.2325 -71.3971 -59.2325 -8.95712 GPRESSAVG: 44569500 0.663481 -17.5767 -69.8418 -19.2175 87.0456 -58.4202 -71.5618 -58.2685 -10.7472 TIMING: 44569500 CPU: 17842.1, 0.00844214/step Wall: 17842.1, 0.00844214/step, 12.7347 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44569500 1880.8779 10277.2124 6866.2127 87.2861 -67449.3381 -821.9113 0.0000 0.0000 21894.9952 -27264.6652 309.4570 -49159.6603 -27090.6759 310.1822 -217.2828 -207.1414 310704.3614 25.7552 25.6539 LDB: ============= START OF LOAD BALANCING ============== 17844 LDB: ============== END OF LOAD BALANCING =============== 17844 LDB: =============== DONE WITH MIGRATION ================ 17844 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17844.4 LDB: Largest compute 2970 load 0.044086 is 14.7% of average load 0.300224 LDB: Average compute 0.010262 is 3.4% of average load 0.300224 LDB: TIME 17844.4 LOAD: AVG 0.300224 MAX 0.325692 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17844.4 LOAD: AVG 0.300224 MAX 0.325692 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17844.4 LOAD: AVG 0.300224 MAX 0.31658 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17844.4 LDB: =============== DONE WITH MIGRATION ================ 17844.4 Info: useSync: 1 useProxySync: 0 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 -71.4866 -26.4184 -214.516 -26.4184 44.4512 -414.381 -214.516 -414.381 -610.931 GPRESSURE: 44570000 49.6157 -223.658 -279.59 -150.815 24.0646 -429.418 -298.348 -218.396 -586.055 PRESSAVG: 44570000 -44.5112 -23.5525 -29.0282 -23.5525 18.4358 57.3811 -29.0282 57.3811 24.4664 GPRESSAVG: 44570000 -42.877 -24.9996 -29.6476 -23.34 17.0727 58.1568 -30.1738 58.0512 24.6021 TIMING: 44570000 CPU: 17846.3, 0.00847402/step Wall: 17846.3, 0.00847401/step, 12.7816 hours remaining, 3856.847656 MB of memory 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 1893.6144 10365.0161 6858.0747 85.1296 -67929.7058 -622.4409 0.0000 0.0000 21824.8837 -27525.4283 308.4661 -49350.3119 -27366.0161 308.5722 -212.6556 -170.7916 310154.0333 -0.5363 -0.4007 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44570000 PRESSURE: 44570500 567.967 26.8816 -317.139 26.8816 662.304 234.658 -317.139 234.658 452.62 GPRESSURE: 44570500 610.405 66.5168 -284.224 -204.292 677.832 289.938 -149.068 370.789 397.943 PRESSAVG: 44570500 -70.513 -8.71542 7.26124 -8.71542 7.71343 62.5367 7.26124 62.5367 -2.94143 GPRESSAVG: 44570500 -72.091 -8.95673 6.21945 -8.72976 7.74725 62.7319 7.45705 61.9672 -2.11416 TIMING: 44570500 CPU: 17850.5, 0.00844293/step Wall: 17850.5, 0.00844293/step, 12.7336 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44570500 1876.3342 10339.9088 6859.0758 80.4608 -68229.0169 -452.9632 0.0000 0.0000 21980.2885 -27545.9119 310.6625 -49526.2004 -27385.1397 309.2867 560.9637 562.0598 309081.1434 -21.9137 -22.1526 PRESSURE: 44571000 -857.639 109.809 193.287 109.809 -627.942 464.824 193.287 464.824 -340.787 GPRESSURE: 44571000 -627.337 216.065 92.9426 39.5059 -568.109 485.402 285.629 351.69 -583.909 PRESSAVG: 44571000 28.9519 -15.7474 -10.8403 -15.7474 25.5286 24.5279 -10.8403 24.5279 -1.92894 GPRESSAVG: 44571000 27.8268 -16.535 -10.8912 -15.1778 25.2415 25.7693 -11.9564 24.8459 -2.39723 TIMING: 44571000 CPU: 17854.8, 0.00848788/step Wall: 17854.8, 0.00848788/step, 12.8002 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44571000 1874.9073 10257.5639 6889.9714 93.1081 -67747.7918 -793.9206 0.0000 0.0000 21937.5493 -27488.6123 310.0585 -49426.1616 -27310.6483 309.5430 -608.7893 -593.1184 311061.5431 17.5172 16.8903 LDB: ============= START OF LOAD BALANCING ============== 17857.6 LDB: ============== END OF LOAD BALANCING =============== 17857.6 LDB: =============== DONE WITH MIGRATION ================ 17857.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17857.9 LDB: Largest compute 2970 load 0.042867 is 14.3% of average load 0.300791 LDB: Average compute 0.010242 is 3.4% of average load 0.300791 LDB: TIME 17857.9 LOAD: AVG 0.300791 MAX 0.335894 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17857.9 LOAD: AVG 0.300791 MAX 0.335894 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17857.9 LOAD: AVG 0.300791 MAX 0.316861 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17857.9 LDB: =============== DONE WITH MIGRATION ================ 17857.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44571500 -167.731 -128.29 -72.2439 -128.29 -771.356 -143.928 -72.2439 -143.928 -775.012 GPRESSURE: 44571500 -192.749 -99.963 -241.558 -169.979 -564.891 -148.688 -85.2392 57.9886 -839.816 PRESSAVG: 44571500 -0.476889 -41.2826 -30.879 -41.2826 3.24099 -39.9364 -30.879 -39.9364 -2.88837 GPRESSAVG: 44571500 -2.61951 -39.9722 -32.2732 -44.5017 5.16706 -41.2209 -31.3077 -39.4369 -2.13884 TIMING: 44571500 CPU: 17859, 0.008501/step Wall: 17859, 0.008501/step, 12.8188 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44571500 1918.1350 10324.5389 6896.6950 76.0828 -67950.5177 -769.2494 0.0000 0.0000 21869.6858 -27634.6297 309.0993 -49504.3155 -27456.6954 308.6453 -571.3663 -532.4852 309274.1686 -0.0414 0.1362 PRESSURE: 44572000 49.7648 -236.547 -456.563 -236.547 18.1725 431.302 -456.563 431.302 -731.089 GPRESSURE: 44572000 58.3029 -16.5692 -465.882 -76.4002 -22.7712 303.148 -391.593 353.501 -651.227 PRESSAVG: 44572000 107.242 13.6262 20.8754 13.6262 -57.3541 -20.6563 20.8754 -20.6563 -14.6512 GPRESSAVG: 44572000 107.351 12.6609 22.7392 12.7436 -56.7688 -21.2571 18.4729 -21.6896 -13.6135 TIMING: 44572000 CPU: 17863.2, 0.00845976/step Wall: 17863.2, 0.00845976/step, 12.7554 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44572000 1843.3635 10366.1250 6934.7078 85.8026 -68003.7361 -773.4142 0.0000 0.0000 21855.3582 -27691.7932 308.8968 -49547.1514 -27532.2275 308.4779 -221.0505 -205.2319 310189.9286 11.7455 12.3227 PRESSURE: 44572500 -595.023 -185.436 -252.13 -185.436 -113.457 205 -252.13 205 -339.544 GPRESSURE: 44572500 -580.916 -246.003 -224.998 23.6343 -40.4083 289.78 -48.8264 51.6655 -325.249 PRESSAVG: 44572500 24.2299 -20.6282 -13.8179 -20.6282 10.8857 27.6909 -13.8179 27.6909 14.4945 GPRESSAVG: 44572500 24.8596 -19.8358 -12.5062 -21.5524 9.34267 26.3024 -13.224 30.696 15.5188 TIMING: 44572500 CPU: 17867.4, 0.00841643/step Wall: 17867.4, 0.00841643/step, 12.6889 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44572500 1923.7781 10393.5709 6910.9388 74.1243 -67646.7853 -935.1443 0.0000 0.0000 21899.0485 -27380.4690 309.5143 -49279.5175 -27205.7762 309.6971 -349.3416 -315.5242 309770.2616 16.5367 16.5737 LDB: ============= START OF LOAD BALANCING ============== 17871.1 LDB: ============== END OF LOAD BALANCING =============== 17871.1 LDB: =============== DONE WITH MIGRATION ================ 17871.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17871.5 LDB: Largest compute 2882 load 0.041150 is 13.7% of average load 0.300452 LDB: Average compute 0.010261 is 3.4% of average load 0.300452 LDB: TIME 17871.5 LOAD: AVG 0.300452 MAX 0.326717 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17871.5 LOAD: AVG 0.300452 MAX 0.326717 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17871.5 LOAD: AVG 0.300452 MAX 0.316791 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17871.5 LDB: =============== DONE WITH MIGRATION ================ 17871.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44573000 -185.819 276.335 142.713 276.335 -499.797 21.8548 142.713 21.8548 8.93062 GPRESSURE: 44573000 -306.418 311.797 73.1576 292.793 -331.074 18.3861 234.741 63.8816 -98.9538 PRESSAVG: 44573000 -5.78699 7.71367 -16.9993 7.71367 -30.0214 1.82534 -16.9993 1.82534 -11.9857 GPRESSAVG: 44573000 -3.97702 5.2639 -20.5312 9.67919 -30.6747 4.71871 -16.8822 0.962698 -13.6972 TIMING: 44573000 CPU: 17871.7, 0.00847422/step Wall: 17871.7, 0.00847422/step, 12.7749 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44573000 1827.7614 10293.4534 6897.0512 73.4868 -67875.6075 -758.9551 0.0000 0.0000 21788.2877 -27754.5221 307.9489 -49542.8098 -27583.7021 309.8846 -225.5620 -245.4817 309661.3408 -15.9314 -16.1163 PRESSURE: 44573500 -310.992 227.995 409.389 227.995 -251.526 13.5886 409.389 13.5886 509.004 GPRESSURE: 44573500 -231.362 0.054834 222.464 197.566 -270.72 212.936 501.17 50.1694 559.913 PRESSAVG: 44573500 12.9411 -15.8995 12.9615 -15.8995 -45.6565 5.96983 12.9615 5.96983 -0.191257 GPRESSAVG: 44573500 10.7162 -15.6748 15.4016 -18.083 -45.3109 6.98442 11.9735 6.49479 0.668236 TIMING: 44573500 CPU: 17875.9, 0.00847562/step Wall: 17875.9, 0.00847562/step, 12.7758 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44573500 1844.8447 10138.6390 6825.6103 82.3996 -68053.5353 -597.5081 0.0000 0.0000 21963.5020 -27796.0478 310.4253 -49759.5498 -27620.4492 306.7820 -17.8379 19.2770 309027.5120 -10.9689 -11.3088 PRESSURE: 44574000 362.562 -90.362 185.109 -90.362 21.5077 -350.775 185.109 -350.775 -579.744 GPRESSURE: 44574000 312.849 -39.193 105.517 10.9538 165.467 -372.403 127.751 -251.671 -666.851 PRESSAVG: 44574000 -13.9378 24.7419 20.9195 24.7419 16.3276 12.2023 20.9195 12.2023 14.2559 GPRESSAVG: 44574000 -15.459 24.2906 21.8343 25.0586 17.2506 12.8749 21.2523 10.4844 15.2523 TIMING: 44574000 CPU: 17880.2, 0.00851436/step Wall: 17880.2, 0.00851436/step, 12.833 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44574000 1897.0913 10260.9358 6901.9493 89.4864 -67756.9454 -675.1258 0.0000 0.0000 21794.3691 -27488.2394 308.0348 -49282.6085 -27322.8279 308.4107 -65.2249 -62.8450 309777.6042 5.5486 5.6813 LDB: ============= START OF LOAD BALANCING ============== 17884.7 LDB: ============== END OF LOAD BALANCING =============== 17884.7 LDB: =============== DONE WITH MIGRATION ================ 17884.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17885 LDB: Largest compute 2882 load 0.041386 is 13.8% of average load 0.300947 LDB: Average compute 0.010280 is 3.4% of average load 0.300947 LDB: TIME 17885 LOAD: AVG 0.300947 MAX 0.330081 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17885 LOAD: AVG 0.300947 MAX 0.330081 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17885 LOAD: AVG 0.300947 MAX 0.317495 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17885 LDB: =============== DONE WITH MIGRATION ================ 17885 Info: useSync: 1 useProxySync: 0 PRESSURE: 44574500 -410.875 -406.652 -77.1655 -406.652 -388.783 -89.1033 -77.1655 -89.1033 -132.544 GPRESSURE: 44574500 -525.028 -320.665 -46.5161 -315.677 -160.262 138.226 -84.6621 -93.4031 -151.261 PRESSAVG: 44574500 11.7992 14.528 -3.03572 14.528 31.1697 -54.1801 -3.03572 -54.1801 -8.04656 GPRESSAVG: 44574500 12.6719 12.9417 -4.28844 16.7761 31.0804 -53.0814 -0.899577 -54.8626 -7.16355 TIMING: 44574500 CPU: 17884.4, 0.00849578/step Wall: 17884.4, 0.00849578/step, 12.8039 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44574500 1886.7946 10186.5655 6909.1854 85.5052 -67833.6498 -603.1773 0.0000 0.0000 21749.8212 -27618.9553 307.4052 -49368.7765 -27451.6576 309.0571 -310.7340 -278.8502 309903.0418 11.6408 12.1962 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 315.509 148.877 -217.175 148.877 410.878 -276.639 -217.175 -276.639 464.277 GPRESSURE: 44575000 255.423 185.352 -343.001 90.0985 443.372 -99.4001 -181.818 -530.093 604.181 PRESSAVG: 44575000 -37.9912 62.8271 -44.1443 62.8271 -29.1737 -32.4644 -44.1443 -32.4644 12.9793 GPRESSAVG: 44575000 -38.3945 63.6268 -44.4898 62.3021 -30.2586 -32.6319 -42.6367 -30.693 12.6575 TIMING: 44575000 CPU: 17888.7, 0.0084772/step Wall: 17888.7, 0.0084772/step, 12.7747 hours remaining, 3856.847656 MB of memory 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 1812.4793 10397.1178 6901.1528 95.2561 -67451.2587 -776.9453 0.0000 0.0000 21762.7580 -27259.4401 307.5880 -49022.1981 -27091.8139 308.9728 396.8877 434.3252 310468.0376 -18.0619 -18.6652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44575000 PRESSURE: 44575500 -239.185 223.859 207.632 223.859 152.402 17.4653 207.632 17.4653 36.0874 GPRESSURE: 44575500 -200.567 153.89 148.424 310.985 139.944 -191.587 82.3987 -2.63859 9.74418 PRESSAVG: 44575500 -2.30621 -28.7453 -15.1437 -28.7453 13.025 -29.208 -15.1437 -29.208 20.5033 GPRESSAVG: 44575500 -4.25825 -27.6087 -12.4674 -27.5313 9.42665 -31.0371 -14.2563 -28.2019 22.8149 TIMING: 44575500 CPU: 17892.9, 0.00844257/step Wall: 17892.9, 0.00844257/step, 12.7213 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44575500 1869.9246 10413.3064 6830.8929 87.3548 -67624.1513 -786.3418 0.0000 0.0000 22002.9935 -27206.0210 310.9834 -49209.0145 -27036.3795 310.5061 -16.8984 -16.9594 309526.1353 10.4074 9.3278 LDB: ============= START OF LOAD BALANCING ============== 17898.3 LDB: ============== END OF LOAD BALANCING =============== 17898.3 LDB: =============== DONE WITH MIGRATION ================ 17898.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17898.6 LDB: Largest compute 145 load 0.040998 is 13.6% of average load 0.302287 LDB: Average compute 0.010328 is 3.4% of average load 0.302287 LDB: TIME 17898.6 LOAD: AVG 0.302287 MAX 0.323378 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17898.6 LOAD: AVG 0.302287 MAX 0.323378 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17898.6 LOAD: AVG 0.302287 MAX 0.318764 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17898.6 LDB: =============== DONE WITH MIGRATION ================ 17898.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44576000 594.395 214.813 -353.333 214.813 -109.97 64.7062 -353.333 64.7062 226.834 GPRESSURE: 44576000 556.983 196.569 -273.924 70.0839 8.94346 -101.652 -131.515 176.736 249.989 PRESSAVG: 44576000 82.3308 27.0997 43.6517 27.0997 -90.9912 55.1889 43.6517 55.1889 16.1109 GPRESSAVG: 44576000 82.9706 24.5408 42.6136 23.5551 -89.562 53.8484 47.0198 54.4107 15.6951 TIMING: 44576000 CPU: 17897.2, 0.00852534/step Wall: 17897.2, 0.00852534/step, 12.8448 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44576000 1845.3471 10296.0321 6843.4273 85.9138 -68050.4035 -580.0398 0.0000 0.0000 21813.6649 -27746.0582 308.3075 -49559.7231 -27579.9376 310.3701 237.0863 271.9717 308188.8248 2.4835 3.0346 PRESSURE: 44576500 -45.1629 325.334 -119.701 325.334 355.487 65.4406 -119.701 65.4406 219.524 GPRESSURE: 44576500 23.1412 237.221 -291.901 117.208 468.856 72.4833 -157.291 -0.200987 180.457 PRESSAVG: 44576500 15.5752 -20.0729 21.1303 -20.0729 -2.44889 18.8079 21.1303 18.8079 -1.2823 GPRESSAVG: 44576500 17.2288 -17.9398 23.2618 -22.0504 -4.59008 20.5803 17.8334 16.5742 -2.28409 TIMING: 44576500 CPU: 17901.4, 0.00848536/step Wall: 17901.4, 0.00848536/step, 12.7834 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44576500 1803.5605 10297.9762 6929.8218 74.2846 -68059.4542 -490.4911 0.0000 0.0000 21924.8677 -27519.4347 309.8792 -49444.3024 -27353.9011 309.4344 176.6160 224.1513 309115.0396 3.9480 3.4516 PRESSURE: 44577000 -38.5559 454.928 -123.854 454.928 -132.92 -95.8622 -123.854 -95.8622 79.5349 GPRESSURE: 44577000 -18.1324 407.01 -263.104 409.061 -189.303 -105.106 -62.661 49.8022 133.547 PRESSAVG: 44577000 39.2678 0.441442 16.8407 0.441442 -78.8981 35.1045 16.8407 35.1045 -1.81655 GPRESSAVG: 44577000 39.8835 1.76742 16.316 2.65833 -79.2725 35.4504 14.6792 34.6531 -1.37502 TIMING: 44577000 CPU: 17905.6, 0.0084823/step Wall: 17905.6, 0.0084823/step, 12.7776 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44577000 1874.2273 10393.6103 6878.8226 93.9910 -67801.2487 -723.7809 0.0000 0.0000 21872.3148 -27412.0635 309.1365 -49284.3783 -27245.7767 309.2769 -30.6471 -24.6295 311451.8084 -13.8156 -13.5880 PRESSURE: 44577500 402.09 13.3491 595.037 13.3491 193.866 -100.467 595.037 -100.467 272.315 GPRESSURE: 44577500 578.714 111.697 608.545 -44.4945 186.901 15.0725 550.892 -115.366 198.893 PRESSAVG: 44577500 61.7129 -2.89249 29.5009 -2.89249 5.87183 12.9207 29.5009 12.9207 3.52042 GPRESSAVG: 44577500 60.7742 -4.20645 27.6001 -2.59911 5.05886 14.2532 29.9155 11.0188 3.98289 TIMING: 44577500 CPU: 17909.9, 0.00847823/step Wall: 17909.9, 0.00847823/step, 12.7703 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44577500 1898.1264 10421.5846 6824.6735 71.7111 -67770.7309 -588.0212 0.0000 0.0000 22017.3660 -27125.2906 311.1866 -49142.6565 -26952.7660 310.7562 289.4235 321.5026 309246.5459 23.7017 23.2720 LDB: ============= START OF LOAD BALANCING ============== 17911.8 LDB: ============== END OF LOAD BALANCING =============== 17911.8 LDB: =============== DONE WITH MIGRATION ================ 17911.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17912.2 LDB: Largest compute 2942 load 0.045384 is 15.1% of average load 0.300662 LDB: Average compute 0.010264 is 3.4% of average load 0.300662 LDB: TIME 17912.2 LOAD: AVG 0.300662 MAX 0.328726 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17912.2 LOAD: AVG 0.300662 MAX 0.328726 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17912.2 LOAD: AVG 0.300662 MAX 0.316394 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17912.2 LDB: =============== DONE WITH MIGRATION ================ 17912.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44578000 -220.635 -156.984 -152.85 -156.984 333.637 -309.55 -152.85 -309.55 108.713 GPRESSURE: 44578000 50.0663 -45.6387 -125.207 -45.4298 230.683 -207.599 -240.322 -182.278 6.16967 PRESSAVG: 44578000 -0.852024 40.1694 27.5269 40.1694 -24.9186 2.55658 27.5269 2.55658 4.63322 GPRESSAVG: 44578000 0.310203 37.946 27.3255 37.6421 -25.9614 1.78014 27.2132 1.29205 4.50404 TIMING: 44578000 CPU: 17914.1, 0.00841575/step Wall: 17914.1, 0.00841575/step, 12.6751 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44578000 1844.2876 10350.2093 6884.8013 97.9006 -68007.9879 -531.3676 0.0000 0.0000 21948.2671 -27413.8896 310.2100 -49362.1567 -27244.2832 310.7702 73.9049 95.6398 309547.7397 -7.0458 -7.0491 PRESSURE: 44578500 -744.935 -89.5621 343.509 -89.5621 215.004 -271.362 343.509 -271.362 117.123 GPRESSURE: 44578500 -771.504 -43.0431 389.681 -154.256 291.82 -467.072 449.348 -165.729 148.965 PRESSAVG: 44578500 61.0281 44.5432 11.5255 44.5432 22.9486 -14.6559 11.5255 -14.6559 18.6825 GPRESSAVG: 44578500 59.0578 47.7145 11.4081 44.0774 23.414 -16.0815 11.5964 -14.0829 17.0479 TIMING: 44578500 CPU: 17918.3, 0.00844236/step Wall: 17918.3, 0.00844236/step, 12.714 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44578500 1890.9555 10275.5711 6879.0008 80.5481 -67802.0833 -682.6935 0.0000 0.0000 21815.6470 -27543.0544 308.3355 -49358.7013 -27362.8154 310.1042 -137.6031 -110.2394 310530.1714 34.2197 33.1732 PRESSURE: 44579000 16.5649 270.081 -125.172 270.081 -53.268 303.683 -125.172 303.683 -219.056 GPRESSURE: 44579000 4.83628 228.098 -18.4899 328.618 -77.7714 155.412 -2.89266 336.903 -146.184 PRESSAVG: 44579000 7.18103 61.5943 -5.56534 61.5943 47.1638 -34.1573 -5.56534 -34.1573 -9.97462 GPRESSAVG: 44579000 7.33296 61.6639 -4.62576 61.2972 48.2249 -35.1287 -4.62314 -34.7188 -10.7099 TIMING: 44579000 CPU: 17922.5, 0.00842855/step Wall: 17922.5, 0.00842855/step, 12.692 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44579000 1825.4956 10405.5127 6831.7481 70.9921 -67711.1231 -717.7703 0.0000 0.0000 21795.8040 -27499.3410 308.0551 -49295.1449 -27328.5104 309.6112 -85.2529 -73.0398 310755.1464 14.7901 14.9493 LDB: ============= START OF LOAD BALANCING ============== 17925.3 LDB: ============== END OF LOAD BALANCING =============== 17925.3 LDB: =============== DONE WITH MIGRATION ================ 17925.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17925.7 LDB: Largest compute 1532 load 0.042325 is 14.1% of average load 0.300713 LDB: Average compute 0.010244 is 3.4% of average load 0.300713 LDB: TIME 17925.7 LOAD: AVG 0.300713 MAX 0.321355 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17925.7 LOAD: AVG 0.300713 MAX 0.321355 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17925.7 LOAD: AVG 0.300713 MAX 0.317111 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17925.7 LDB: =============== DONE WITH MIGRATION ================ 17925.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44579500 64.4711 -278.231 299.631 -278.231 165.167 87.7056 299.631 87.7056 -397.85 GPRESSURE: 44579500 70.1347 -148.236 291.488 -125.22 264.368 18.5962 71.4076 -2.03708 -489.3 PRESSAVG: 44579500 -18.8452 19.3357 -5.36332 19.3357 35.6597 -44.6621 -5.36332 -44.6621 -25.9752 GPRESSAVG: 44579500 -19.8933 19.0758 -5.88105 18.3913 37.4918 -44.393 -4.61609 -45.545 -24.8344 TIMING: 44579500 CPU: 17926.7, 0.00841628/step Wall: 17926.7, 0.00841628/step, 12.6724 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44579500 1895.8312 10424.3206 6906.2330 99.8602 -67880.5356 -593.7956 0.0000 0.0000 21939.9900 -27208.0963 310.0930 -49148.0863 -27040.1851 309.9084 -56.0709 -51.5991 310460.5029 -3.0536 -2.4119 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 4.96753 -180.193 130.599 -180.193 301.896 -3.43803 130.599 -3.43803 16.7594 GPRESSURE: 44580000 69.5011 -467.269 262.038 -124.873 143.017 -108.606 191.695 -27.0791 181.065 PRESSAVG: 44580000 12.8998 -8.09985 54.2515 -8.09985 20.5271 -49.5649 54.2515 -49.5649 -8.16336 GPRESSAVG: 44580000 13.7015 -9.83523 55.2023 -8.2326 19.1174 -50.4764 55.2194 -50.566 -8.54237 TIMING: 44580000 CPU: 17931, 0.00846156/step Wall: 17931, 0.00846156/step, 12.7393 hours remaining, 3856.847656 MB of memory 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 1903.0615 10456.0350 6870.3379 91.2219 -67633.6793 -686.5519 0.0000 0.0000 21855.9329 -27143.6420 308.9049 -48999.5749 -26972.5674 310.3839 107.8742 131.1944 310160.4548 8.4212 8.0922 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44580000 PRESSURE: 44580500 316.032 86.6598 -171.634 86.6598 479.122 71.2593 -171.634 71.2593 47.3376 GPRESSURE: 44580500 392.441 71.9799 -232.663 239.988 420.293 135.032 -79.3822 -159.713 50.6318 PRESSAVG: 44580500 17.6871 -23.3676 -1.08929 -23.3676 -20.7509 64.7656 -1.08929 64.7656 1.05476 GPRESSAVG: 44580500 16.8849 -22.4286 -1.31243 -24.0937 -21.7002 65.3711 1.18208 65.0421 0.29437 TIMING: 44580500 CPU: 17935.2, 0.00846168/step Wall: 17935.2, 0.00846168/step, 12.7384 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44580500 1891.8085 10350.1552 6909.9004 80.2410 -67969.7183 -488.5301 0.0000 0.0000 21916.6228 -27309.5206 309.7627 -49226.1434 -27135.3271 310.6017 280.8303 287.7887 310854.3502 -0.6697 -1.5070 LDB: ============= START OF LOAD BALANCING ============== 17938.8 LDB: ============== END OF LOAD BALANCING =============== 17938.8 LDB: =============== DONE WITH MIGRATION ================ 17938.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17939.2 LDB: Largest compute 145 load 0.043811 is 14.6% of average load 0.300578 LDB: Average compute 0.010271 is 3.4% of average load 0.300578 LDB: TIME 17939.2 LOAD: AVG 0.300578 MAX 0.323515 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17939.2 LOAD: AVG 0.300578 MAX 0.323515 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17939.2 LOAD: AVG 0.300578 MAX 0.317107 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17939.2 LDB: =============== DONE WITH MIGRATION ================ 17939.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44581000 -669.63 288.204 312.164 288.204 -684.103 -154.356 312.164 -154.356 -59.4152 GPRESSURE: 44581000 -668.981 301.692 291.476 76.7282 -701.896 -358.987 140.251 9.99139 -4.67472 PRESSAVG: 44581000 28.4169 -15.1111 42.8242 -15.1111 -35.0367 -60.8965 42.8242 -60.8965 -34.745 GPRESSAVG: 44581000 30.7214 -15.8089 41.9083 -13.3357 -36.497 -59.9186 41.6681 -62.5857 -35.7702 TIMING: 44581000 CPU: 17939.4, 0.00844476/step Wall: 17939.4, 0.00844476/step, 12.7117 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44581000 1945.7032 10483.5680 6863.7230 80.1747 -67747.3731 -673.4489 0.0000 0.0000 21955.2939 -27092.3593 310.3093 -49047.6532 -26931.5199 310.8725 -471.0494 -458.5172 311714.6224 -13.7883 -13.8486 PRESSURE: 44581500 -389.228 4.87146 419.175 4.87146 -658.423 -55.0365 419.175 -55.0365 -395.871 GPRESSURE: 44581500 -232.012 -21.2516 438.58 -91.5092 -655.961 98.2758 228.611 -196.727 -474.293 PRESSAVG: 44581500 -22.6862 -4.94471 -58.8085 -4.94471 51.5739 -9.68666 -58.8085 -9.68666 20.2685 GPRESSAVG: 44581500 -22.5042 -3.07355 -58.4801 -6.54952 53.3536 -9.41976 -57.6051 -9.5148 20.677 TIMING: 44581500 CPU: 17943.6, 0.00846468/step Wall: 17943.6, 0.00846468/step, 12.7405 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44581500 1907.6269 10241.8981 6870.1154 79.3028 -67220.1293 -901.9002 0.0000 0.0000 21899.5846 -27123.5017 309.5219 -49023.0863 -26948.2695 311.2615 -481.1737 -454.0888 311131.2768 16.3854 17.1755 PRESSURE: 44582000 114.09 30.3568 94.7827 30.3568 677.071 -70.0763 94.7827 -70.0763 231.046 GPRESSURE: 44582000 180.225 7.95307 133.231 -26.7713 726.243 124.453 176.376 -220.815 159.967 PRESSAVG: 44582000 -15.4854 -17.6615 46.2143 -17.6615 -3.92911 -13.6223 46.2143 -13.6223 3.05051 GPRESSAVG: 44582000 -17.2275 -18.4472 45.9871 -17.7108 -5.30563 -14.8742 45.6392 -12.382 3.27258 TIMING: 44582000 CPU: 17947.8, 0.0084116/step Wall: 17947.8, 0.0084116/step, 12.6595 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44582000 1848.7859 10367.5674 6873.4533 83.4325 -67809.8927 -676.6150 0.0000 0.0000 21974.1144 -27339.1542 310.5753 -49313.2686 -27176.8030 309.7496 340.7358 355.4782 310002.7451 -5.4547 -6.4202 LDB: ============= START OF LOAD BALANCING ============== 17952.3 LDB: ============== END OF LOAD BALANCING =============== 17952.3 LDB: =============== DONE WITH MIGRATION ================ 17952.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17952.7 LDB: Largest compute 1114 load 0.040243 is 13.4% of average load 0.300506 LDB: Average compute 0.010250 is 3.4% of average load 0.300506 LDB: TIME 17952.7 LOAD: AVG 0.300506 MAX 0.324827 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17952.7 LOAD: AVG 0.300506 MAX 0.324827 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17952.7 LOAD: AVG 0.300506 MAX 0.316992 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17952.7 LDB: =============== DONE WITH MIGRATION ================ 17952.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44582500 -532.709 -46.7485 -101.878 -46.7485 -200.548 -249.222 -101.878 -249.222 -498.855 GPRESSURE: 44582500 -451.421 -135.263 -163.36 -77.7643 -316.345 -272.393 107.819 -186.088 -360.849 PRESSAVG: 44582500 63.7424 -24.3512 5.06432 -24.3512 -17.9718 -33.2999 5.06432 -33.2999 20.9242 GPRESSAVG: 44582500 63.6303 -25.6175 3.00795 -25.2583 -17.9522 -32.7697 7.59674 -35.2817 20.0534 TIMING: 44582500 CPU: 17952.1, 0.00846615/step Wall: 17952.1, 0.00846615/step, 12.7404 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44582500 1879.1584 10390.7062 6847.6057 80.3520 -67540.3688 -749.8151 0.0000 0.0000 22073.6898 -27018.6719 311.9826 -49092.3617 -26835.5173 310.7923 -410.7040 -376.2052 310133.0338 22.2316 21.9105 PRESSURE: 44583000 -92.4031 10.1043 83.5163 10.1043 58.3941 -224.718 83.5163 -224.718 -257.403 GPRESSURE: 44583000 -91.26 -239.838 -71.5566 160.587 32.7105 -226.223 132.83 -265.38 -162.815 PRESSAVG: 44583000 -18.0583 -32.8202 -12.8622 -32.8202 -0.374263 47.4283 -12.8622 47.4283 0.434604 GPRESSAVG: 44583000 -16.8114 -33.0437 -13.7601 -32.0515 -1.45708 46.7554 -14.6507 46.9006 -0.0570171 TIMING: 44583000 CPU: 17956.3, 0.00844006/step Wall: 17956.3, 0.00844006/step, 12.6999 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44583000 1880.2160 10299.6151 6872.8005 86.9402 -67616.5933 -729.2588 0.0000 0.0000 21886.5216 -27319.7587 309.3373 -49206.2803 -27142.3368 311.0195 -97.1372 -73.7880 310715.8527 -5.9993 -6.1085 PRESSURE: 44583500 763.408 -107.775 -48.2989 -107.775 -18.5123 448.947 -48.2989 448.947 -281.502 GPRESSURE: 44583500 616.158 -70.162 -24.992 36.6169 13.7778 408.821 -61.6236 391.305 -193.151 PRESSAVG: 44583500 7.72171 -4.41321 -65.086 -4.41321 36.6097 6.16436 -65.086 6.16436 14.4477 GPRESSAVG: 44583500 7.09027 -2.40474 -65.7781 -2.50217 36.952 5.25707 -64.3711 7.40469 16.0284 TIMING: 44583500 CPU: 17960.6, 0.00850668/step Wall: 17960.6, 0.00850668/step, 12.799 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44583500 1871.7470 10407.5302 6843.6068 76.4409 -67727.2548 -578.5094 0.0000 0.0000 22115.8031 -26990.6361 312.5779 -49106.4392 -26811.0839 310.3966 154.4646 145.5947 310417.8251 19.5930 20.0235 LDB: ============= START OF LOAD BALANCING ============== 17965.9 LDB: ============== END OF LOAD BALANCING =============== 17965.9 LDB: =============== DONE WITH MIGRATION ================ 17965.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17966.3 LDB: Largest compute 1282 load 0.039365 is 13.1% of average load 0.300501 LDB: Average compute 0.010263 is 3.4% of average load 0.300501 LDB: TIME 17966.3 LOAD: AVG 0.300501 MAX 0.327081 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17966.3 LOAD: AVG 0.300501 MAX 0.327081 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17966.3 LOAD: AVG 0.300501 MAX 0.31632 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17966.3 LDB: =============== DONE WITH MIGRATION ================ 17966.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44584000 -478.503 200.017 18.9789 200.017 88.5377 441.269 18.9789 441.269 261.051 GPRESSURE: 44584000 -258.795 270.06 3.58615 191.579 -18.7236 375.074 271.334 489.197 222.531 PRESSAVG: 44584000 13.8798 -6.68254 -16.106 -6.68254 -61.26 27.9048 -16.106 27.9048 -10.2554 GPRESSAVG: 44584000 14.0631 -6.80606 -17.47 -5.93882 -60.7117 28.7042 -15.6525 28.981 -10.5675 TIMING: 44584000 CPU: 17964.8, 0.00850506/step Wall: 17964.8, 0.00850506/step, 12.7954 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44584000 1921.9414 10432.6136 6841.9434 94.0516 -68117.2360 -414.8573 0.0000 0.0000 21830.2897 -27411.2537 308.5425 -49241.5434 -27242.7833 310.5810 -42.9712 -18.3294 311360.4570 -19.2119 -19.0720 PRESSURE: 44584500 -104.693 -118.118 -127.091 -118.118 106.268 70.3623 -127.091 70.3623 -607.195 GPRESSURE: 44584500 -256.47 -219.381 -151.722 -254.41 123.476 -35.5902 -222.731 34.2951 -481.786 PRESSAVG: 44584500 36.3252 -7.37272 9.23057 -7.37272 1.29275 6.71194 9.23057 6.71194 -4.38145 GPRESSAVG: 44584500 35.8976 -10.212 8.65414 -6.05794 1.08989 6.5351 6.51829 7.62458 -5.45172 TIMING: 44584500 CPU: 17969, 0.00847414/step Wall: 17969, 0.00847414/step, 12.7477 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44584500 1868.3813 10415.9745 6860.1917 98.3097 -68043.7479 -498.5785 0.0000 0.0000 21922.3159 -27377.1532 309.8432 -49299.4691 -27205.4183 310.1662 -201.8732 -204.9267 310898.0022 11.0788 10.5119 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 -21.0339 -47.2015 285.399 -47.2015 460.656 170.869 285.399 170.869 289.12 GPRESSURE: 44585000 60.1402 26.5909 237.531 -43.8579 335.732 -50.3789 141.859 97.7051 372.029 PRESSAVG: 44585000 3.5721 46.9262 6.74188 46.9262 1.15609 20.5634 6.74188 20.5634 37.7349 GPRESSAVG: 44585000 2.1967 46.5733 7.81309 45.2757 0.605328 20.169 5.62962 20.7712 36.4273 TIMING: 44585000 CPU: 17973.3, 0.00852697/step Wall: 17973.3, 0.00852697/step, 12.826 hours remaining, 3856.847656 MB of memory 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 1830.4109 10476.7846 6934.7995 96.0506 -67967.9680 -628.1978 0.0000 0.0000 21794.8030 -27463.3172 308.0409 -49258.1202 -27294.5458 310.0707 242.9139 255.9672 309966.9059 14.1544 13.0765 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44585000 PRESSURE: 44585500 250.177 -47.5241 -207.989 -47.5241 452.389 -406.322 -207.989 -406.322 32.6023 GPRESSURE: 44585500 313.241 -66.0971 -256.592 -79.2016 357.054 -180.599 -126.633 -500.106 67.148 PRESSAVG: 44585500 -62.2732 -0.322826 16.4112 -0.322826 52.2335 18.4256 16.4112 18.4256 -13.1533 GPRESSAVG: 44585500 -61.1804 1.68728 18.611 -2.38749 51.6869 16.3211 17.8709 16.0847 -12.9563 TIMING: 44585500 CPU: 17977.6, 0.00849631/step Wall: 17977.6, 0.00849631/step, 12.7787 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44585500 1883.9742 10387.4726 6870.3662 69.8519 -67568.7959 -765.7035 0.0000 0.0000 21852.2814 -27270.5531 308.8533 -49122.8344 -27103.4614 308.7281 245.0562 245.8145 310347.9283 -7.7310 -7.4833 LDB: ============= START OF LOAD BALANCING ============== 17979.5 LDB: ============== END OF LOAD BALANCING =============== 17979.5 LDB: =============== DONE WITH MIGRATION ================ 17979.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17979.9 LDB: Largest compute 128 load 0.043494 is 14.5% of average load 0.300171 LDB: Average compute 0.010280 is 3.4% of average load 0.300171 LDB: TIME 17979.9 LOAD: AVG 0.300171 MAX 0.325598 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17979.9 LOAD: AVG 0.300171 MAX 0.325598 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17979.9 LOAD: AVG 0.300171 MAX 0.316192 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17979.9 LDB: =============== DONE WITH MIGRATION ================ 17979.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44586000 -83.9964 233.258 -316.236 233.258 -300.616 -137.832 -316.236 -137.832 -253.35 GPRESSURE: 44586000 -189.395 163.249 -374.654 291.425 -24.9443 -183.652 -275.115 -73.4791 -369.971 PRESSAVG: 44586000 -2.99006 6.04684 4.33005 6.04684 46.0355 -8.94072 4.33005 -8.94072 -20.2272 GPRESSAVG: 44586000 -3.15093 5.95683 5.71811 7.79291 47.2062 -7.88303 5.5408 -5.06126 -19.6103 TIMING: 44586000 CPU: 17981.8, 0.0085122/step Wall: 17981.8, 0.0085122/step, 12.8014 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44586000 1867.4318 10184.4585 6863.6385 72.1052 -67779.3038 -690.7263 0.0000 0.0000 21930.0502 -27552.3459 309.9525 -49482.3961 -27376.1430 309.7015 -212.6542 -194.7701 311090.0501 7.6061 8.1483 PRESSURE: 44586500 -523.836 313.534 26.2159 313.534 -98.1669 -115.94 26.2159 -115.94 220.14 GPRESSURE: 44586500 -325.28 208.437 35.0051 180.38 -80.9815 -195.543 197.485 4.85893 73.2908 PRESSAVG: 44586500 -15.8381 14.1549 35.7931 14.1549 -34.8523 -55.8582 35.7931 -55.8582 13.8894 GPRESSAVG: 44586500 -16.7639 12.4337 35.3686 12.1465 -33.5603 -54.1729 36.9349 -56.1451 12.0074 TIMING: 44586500 CPU: 17986, 0.00847607/step Wall: 17986, 0.00847607/step, 12.7459 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44586500 1874.6683 10380.0917 6864.7640 86.6000 -67816.4260 -669.2892 0.0000 0.0000 21765.0722 -27514.5188 307.6207 -49279.5911 -27338.1427 308.8867 -133.9544 -110.9903 309606.7445 -12.2670 -12.7723 PRESSURE: 44587000 -85.4883 -348.305 135.452 -348.305 145.278 -22.3092 135.452 -22.3092 249.613 GPRESSURE: 44587000 -160.233 -183.864 77.7927 -361.09 140.978 -152.347 137.828 -85.4621 277.53 PRESSAVG: 44587000 -20.6377 58.668 27.4761 58.668 -40.4488 27.6301 27.4761 27.6301 7.90067 GPRESSAVG: 44587000 -21.2256 58.8263 27.0064 59.1485 -41.9635 27.3301 25.7316 27.6571 7.94052 TIMING: 44587000 CPU: 17990.4, 0.0086111/step Wall: 17990.4, 0.0086111/step, 12.9477 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44587000 1915.4690 10401.5664 6880.1547 82.1998 -67836.0850 -706.9221 0.0000 0.0000 21828.6935 -27434.9237 308.5199 -49263.6172 -27272.4228 308.0821 103.1343 86.0917 310249.7147 -17.7286 -18.4162 LDB: ============= START OF LOAD BALANCING ============== 17993.2 LDB: ============== END OF LOAD BALANCING =============== 17993.2 LDB: =============== DONE WITH MIGRATION ================ 17993.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17993.5 LDB: Largest compute 128 load 0.043702 is 14.5% of average load 0.301323 LDB: Average compute 0.010272 is 3.4% of average load 0.301323 LDB: TIME 17993.5 LOAD: AVG 0.301323 MAX 0.328649 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 17993.5 LOAD: AVG 0.301323 MAX 0.328649 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 17993.5 LOAD: AVG 0.301323 MAX 0.317834 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 17993.5 LDB: =============== DONE WITH MIGRATION ================ 17993.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44587500 148.681 305.749 302.418 305.749 151.04 26.4175 302.418 26.4175 -219.62 GPRESSURE: 44587500 115.552 108.064 271.739 248.436 282.594 -78.6626 473.922 146.156 -244.841 PRESSAVG: 44587500 74.835 43.2392 79.4373 43.2392 -60.5307 11.4577 79.4373 11.4577 11.0378 GPRESSAVG: 44587500 75.0458 43.6485 77.4226 42.6439 -59.5336 10.6286 82.1499 10.8372 9.90534 TIMING: 44587500 CPU: 17994.6, 0.00844644/step Wall: 17994.6, 0.00844644/step, 12.699 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44587500 1903.7599 10240.7672 6909.5509 89.3178 -67636.3134 -767.7236 0.0000 0.0000 21949.9815 -27310.6597 310.2342 -49260.6412 -27140.8888 309.3146 26.7003 51.1014 310706.2738 8.4474 8.4725 PRESSURE: 44588000 -58.468 158.725 280.86 158.725 -124.999 -133.595 280.86 -133.595 -218.913 GPRESSURE: 44588000 -36.2112 179.864 162.491 60.5681 -183.056 -214.812 247.316 -119.491 -112.338 PRESSAVG: 44588000 26.5417 32.2707 -15.4031 32.2707 8.95527 -9.96281 -15.4031 -9.96281 30.3994 GPRESSAVG: 44588000 25.3683 32.7219 -16.1604 32.9308 11.0601 -9.46058 -16.0453 -9.65844 31.5882 TIMING: 44588000 CPU: 17998.8, 0.00841679/step Wall: 17998.8, 0.00841679/step, 12.6532 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44588000 1851.8966 10272.1466 6848.5950 87.3411 -67584.4816 -786.2941 0.0000 0.0000 21696.0672 -27614.7291 306.6454 -49310.7964 -27447.0722 309.7875 -134.1267 -110.5351 310615.2444 21.9654 22.6722 PRESSURE: 44588500 13.4598 487.934 86.8589 487.934 115.183 -331.135 86.8589 -331.135 -261.094 GPRESSURE: 44588500 134.939 575.257 205.762 642.953 -103.303 -171.522 -1.77093 -206.403 -106.707 PRESSAVG: 44588500 -30.0178 10.3937 -30.1243 10.3937 0.454049 -57.6883 -30.1243 -57.6883 -2.87446 GPRESSAVG: 44588500 -28.0547 8.61494 -30.3255 9.05067 0.242648 -58.1334 -29.5773 -56.4953 -2.19732 TIMING: 44588500 CPU: 18003, 0.0084253/step Wall: 18003, 0.0084253/step, 12.6649 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44588500 1880.9866 10317.2722 6865.3496 86.9435 -67899.8320 -529.8099 0.0000 0.0000 21896.6953 -27382.3946 309.4811 -49279.0899 -27208.5812 307.8057 -44.1502 -25.0238 309910.6744 -10.8127 -10.0031 LDB: ============= START OF LOAD BALANCING ============== 18006.7 LDB: ============== END OF LOAD BALANCING =============== 18006.7 LDB: =============== DONE WITH MIGRATION ================ 18006.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18007 LDB: Largest compute 130 load 0.041610 is 13.9% of average load 0.300012 LDB: Average compute 0.010252 is 3.4% of average load 0.300012 LDB: TIME 18007 LOAD: AVG 0.300012 MAX 0.323094 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 18007 LOAD: AVG 0.300012 MAX 0.323094 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 18007 LOAD: AVG 0.300012 MAX 0.316449 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 18007 LDB: =============== DONE WITH MIGRATION ================ 18007 Info: useSync: 1 useProxySync: 0 PRESSURE: 44589000 91.8073 226.376 189.781 226.376 -166.453 66.2219 189.781 66.2219 17.2673 GPRESSURE: 44589000 265.937 62.4571 87.8887 329.193 -282.212 89.4673 278.351 156.336 -28.5225 PRESSAVG: 44589000 15.2997 47.3599 38.2326 47.3599 -30.0483 -21.6513 38.2326 -21.6513 -3.28929 GPRESSAVG: 44589000 15.6446 46.6911 36.4246 45.5023 -28.6688 -20.3206 37.7467 -20.0522 -2.0548 TIMING: 44589000 CPU: 18007.2, 0.00849652/step Wall: 18007.2, 0.00849652/step, 12.7707 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44589000 1859.0688 10300.3846 6865.9438 83.9035 -67970.2408 -552.8404 0.0000 0.0000 21811.3716 -27602.4090 308.2751 -49413.7806 -27430.8125 308.3589 -19.1261 -14.9326 310170.5680 -6.0126 -5.0263 PRESSURE: 44589500 370.416 -280.333 -257.991 -280.333 429.385 51.2672 -257.991 51.2672 451.643 GPRESSURE: 44589500 504.995 -279.483 -207.521 -512.346 340.173 101.622 -33.1387 -21.3852 427.06 PRESSAVG: 44589500 -19.2008 8.44259 62.4112 8.44259 -35.2037 3.22728 62.4112 3.22728 13.3175 GPRESSAVG: 44589500 -20.1134 10.7947 62.9474 9.33577 -35.5711 3.21811 64.029 4.66553 14.6334 TIMING: 44589500 CPU: 18011.5, 0.00857469/step Wall: 18011.5, 0.00857469/step, 12.887 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44589500 1776.5469 10334.1042 6934.5313 78.8362 -68034.1955 -487.5943 0.0000 0.0000 21827.9138 -27569.8574 308.5089 -49397.7712 -27406.6040 308.8304 417.1479 424.0760 309735.4300 -13.6957 -13.6837 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 -122.3 297.748 -89.7897 297.748 -40.985 15.2817 -89.7897 15.2817 -40.8276 GPRESSURE: 44590000 4.643 149.545 -135.245 255.288 -83.444 200.983 52.6946 16.2597 -107.118 PRESSAVG: 44590000 34.4121 0.103561 58.9225 0.103561 -37.7246 -76.1855 58.9225 -76.1855 24.1476 GPRESSAVG: 44590000 36.55 -0.978337 59.9677 0.192915 -36.8895 -75.8628 57.6405 -75.8032 23.2463 TIMING: 44590000 CPU: 18015.8, 0.008499/step Wall: 18015.8, 0.008499/step, 12.7721 hours remaining, 3856.847656 MB of memory 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 1840.4689 10399.1564 6868.9217 86.0551 -67678.4095 -765.9849 0.0000 0.0000 21720.2567 -27529.5357 306.9873 -49249.7924 -27362.7122 309.1762 -68.0374 -61.9731 309628.5635 6.9450 7.6356 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44590000 LDB: ============= START OF LOAD BALANCING ============== 18020.3 LDB: ============== END OF LOAD BALANCING =============== 18020.3 LDB: =============== DONE WITH MIGRATION ================ 18020.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18020.6 LDB: Largest compute 3191 load 0.041896 is 14.0% of average load 0.299740 LDB: Average compute 0.010231 is 3.4% of average load 0.299740 LDB: TIME 18020.7 LOAD: AVG 0.29974 MAX 0.327509 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 18020.7 LOAD: AVG 0.29974 MAX 0.327509 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 18020.7 LOAD: AVG 0.29974 MAX 0.31559 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 18020.7 LDB: =============== DONE WITH MIGRATION ================ 18020.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44590500 12.2725 -290.14 397.297 -290.14 -520.633 -240.609 397.297 -240.609 -10.0987 GPRESSURE: 44590500 104.605 -347.642 222.313 -171.96 -460.448 -150.788 392.756 -156.425 -160.687 PRESSAVG: 44590500 -10.2505 -33.8191 -0.620833 -33.8191 39.5677 -63.9047 -0.620833 -63.9047 5.11011 GPRESSAVG: 44590500 -10.2271 -35.7753 2.03099 -33.7327 41.1284 -64.996 0.829373 -62.7394 4.62492 TIMING: 44590500 CPU: 18020, 0.00850519/step Wall: 18020, 0.00850519/step, 12.7802 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44590500 1836.5828 10320.0350 6835.9300 86.4761 -67931.4574 -655.6013 0.0000 0.0000 21955.6492 -27552.3855 310.3143 -49508.0347 -27370.8894 308.3799 -172.8197 -172.1766 309623.4563 11.4758 11.8421 PRESSURE: 44591000 211.909 -83.0996 81.7867 -83.0996 -643.11 -325.184 81.7867 -325.184 89.8573 GPRESSURE: 44591000 161.387 219.224 27.2468 -52.1352 -506.009 -281.638 46.1727 -293.984 50.241 PRESSAVG: 44591000 40.8448 34.1552 44.907 34.1552 5.54145 5.71843 44.907 5.71843 0.739421 GPRESSAVG: 44591000 42.4339 34.3437 44.733 34.4312 3.88444 6.9318 44.4564 2.76048 0.318598 TIMING: 44591000 CPU: 18024.3, 0.00846513/step Wall: 18024.3, 0.00846513/step, 12.7189 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44591000 1908.1072 10346.1223 6836.7768 88.3981 -67698.2609 -761.1023 0.0000 0.0000 22024.1168 -27255.8420 311.2820 -49279.9588 -27074.6554 309.6439 -113.7812 -98.1273 310154.4856 15.7085 15.5457 PRESSURE: 44591500 330.304 -56.2422 137.996 -56.2422 -563.257 -331.419 137.996 -331.419 -617.956 GPRESSURE: 44591500 307.829 -211.193 9.00404 115.597 -624.051 -363.068 88.3319 -326.176 -521.376 PRESSAVG: 44591500 118.947 26.1902 27.4377 26.1902 -59.44 -70.4631 27.4377 -70.4631 1.35274 GPRESSAVG: 44591500 117.649 25.8435 28.0974 29.1137 -59.8697 -71.5837 24.3724 -70.7756 -0.0448713 TIMING: 44591500 CPU: 18028.5, 0.00853734/step Wall: 18028.5, 0.00853734/step, 12.8262 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44591500 1859.0006 10215.5889 6844.4807 69.7603 -67740.5476 -661.6017 0.0000 0.0000 21866.9204 -27546.3983 309.0602 -49413.3187 -27370.8506 310.4215 -283.6365 -279.1995 311108.3352 20.2864 19.2449 LDB: ============= START OF LOAD BALANCING ============== 18033.9 LDB: ============== END OF LOAD BALANCING =============== 18033.9 LDB: =============== DONE WITH MIGRATION ================ 18033.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18034.3 LDB: Largest compute 3191 load 0.043978 is 14.7% of average load 0.299723 LDB: Average compute 0.010232 is 3.4% of average load 0.299723 LDB: TIME 18034.3 LOAD: AVG 0.299723 MAX 0.326258 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 18034.3 LOAD: AVG 0.299723 MAX 0.326258 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 18034.3 LOAD: AVG 0.299723 MAX 0.316024 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 18034.3 LDB: =============== DONE WITH MIGRATION ================ 18034.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44592000 -71.5775 -226.089 -624.919 -226.089 -108.219 -241.96 -624.919 -241.96 -18.8818 GPRESSURE: 44592000 -26.6071 -379.541 -576.604 -185.784 -58.8168 -118.567 -661.589 -228.055 34.0018 PRESSAVG: 44592000 -28.0757 15.7664 -4.82763 15.7664 -15.9874 62.1228 -4.82763 62.1228 -34.8863 GPRESSAVG: 44592000 -26.8907 16.0479 -4.6851 15.0676 -17.2583 64.2133 -5.88269 59.6857 -33.9695 TIMING: 44592000 CPU: 18032.8, 0.00855881/step Wall: 18032.8, 0.00855881/step, 12.8572 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44592000 1894.7833 10276.3663 6919.2209 70.3232 -67649.9913 -648.3184 0.0000 0.0000 21950.5921 -27187.0240 310.2428 -49137.6160 -27014.8155 309.5969 -66.2262 -17.1407 310964.9603 -26.3164 -26.0395 PRESSURE: 44592500 60.8777 151.184 -315.329 151.184 -37.4504 -36.51 -315.329 -36.51 -138.367 GPRESSURE: 44592500 202.67 218.553 -309.292 21.7545 -67.3546 -19.7802 -281.683 217.048 -197.166 PRESSAVG: 44592500 -25.8482 6.7003 -32.5448 6.7003 48.5618 42.6717 -32.5448 42.6717 -4.18121 GPRESSAVG: 44592500 -25.0036 8.29908 -33.6073 9.28766 49.6268 43.5121 -34.6799 41.8202 -4.14188 TIMING: 44592500 CPU: 18037.1, 0.00850782/step Wall: 18037.1, 0.00850782/step, 12.7795 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44592500 1901.5471 10388.9057 6914.3544 95.5707 -67673.6534 -777.9967 0.0000 0.0000 21900.9769 -27250.2953 309.5416 -49151.2722 -27079.0560 310.4636 -38.3134 -20.6167 310509.9129 6.1775 6.8271 PRESSURE: 44593000 290.332 204.312 -42.1528 204.312 512.736 -199.864 -42.1528 -199.864 556.292 GPRESSURE: 44593000 354.488 86.7427 1.24668 28.6183 566.176 89.1364 144.865 -162.301 466.332 PRESSAVG: 44593000 -0.303525 37.204 17.6468 37.204 -15.8568 11.4242 17.6468 11.4242 -2.77433 GPRESSAVG: 44593000 0.239951 36.0812 15.7997 35.4046 -14.2894 11.1513 17.2387 13.4478 -6.16603 TIMING: 44593000 CPU: 18041.3, 0.00855178/step Wall: 18041.3, 0.00855178/step, 12.8443 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44593000 1891.4362 10420.3851 6930.2666 77.8301 -67964.4647 -546.0297 0.0000 0.0000 22045.8875 -27144.6889 311.5897 -49190.5763 -26971.6182 310.3804 453.1201 462.3319 309761.5174 -6.3116 -6.7385 PRESSURE: 44593500 32.9455 -139.476 177.947 -139.476 289.35 182.941 177.947 182.941 563.028 GPRESSURE: 44593500 63.6086 39.2327 71.1232 -69.5591 294.137 260.43 204.551 25.9934 541.87 PRESSAVG: 44593500 25.5931 -12.7118 -19.6226 -12.7118 -0.573979 -35.4284 -19.6226 -35.4284 6.05196 GPRESSAVG: 44593500 26.4898 -11.7845 -19.9104 -12.7482 -0.301186 -34.7876 -20.4581 -35.7138 5.86735 TIMING: 44593500 CPU: 18045.6, 0.00848629/step Wall: 18045.6, 0.00848629/step, 12.7448 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44593500 1810.1459 10439.0788 6796.0010 74.5410 -67845.5702 -654.2520 0.0000 0.0000 21910.0884 -27469.9670 309.6704 -49380.0554 -27296.4549 310.5064 295.1079 299.8719 309455.2581 10.3570 10.6853 LDB: ============= START OF LOAD BALANCING ============== 18047.6 LDB: ============== END OF LOAD BALANCING =============== 18047.6 LDB: =============== DONE WITH MIGRATION ================ 18047.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18047.9 LDB: Largest compute 2942 load 0.042112 is 14.0% of average load 0.301049 LDB: Average compute 0.010276 is 3.4% of average load 0.301049 LDB: TIME 18047.9 LOAD: AVG 0.301049 MAX 0.32819 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 18047.9 LOAD: AVG 0.301049 MAX 0.32819 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 18047.9 LOAD: AVG 0.301049 MAX 0.317511 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 18047.9 LDB: =============== DONE WITH MIGRATION ================ 18047.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44594000 -63.0034 -92.0523 -15.7056 -92.0523 -293.4 -44.9389 -15.7056 -44.9389 539.56 GPRESSURE: 44594000 60.2235 -125.911 -35.3419 -198.766 -280.414 -33.7202 -56.2735 -73.5287 419.602 PRESSAVG: 44594000 89.9278 28.7088 46.5363 28.7088 -18.0804 -57.6999 46.5363 -57.6999 -31.1235 GPRESSAVG: 44594000 89.4732 27.4934 46.4132 28.6762 -20.4988 -58.1575 45.5722 -58.5202 -31.0819 TIMING: 44594000 CPU: 18049.8, 0.00849082/step Wall: 18049.8, 0.00849082/step, 12.7504 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44594000 1797.8391 10311.8326 6861.9666 78.9014 -68113.7109 -482.4122 0.0000 0.0000 21791.2750 -27754.3084 307.9911 -49545.5834 -27586.0430 308.2527 61.0520 66.4707 309174.7333 13.5746 12.6308 PRESSURE: 44594500 84.3551 372.72 -153.421 372.72 1.3767 5.72985 -153.421 5.72985 -116.211 GPRESSURE: 44594500 110.687 114.411 -123.936 237.565 -64.6897 -46.4747 -28.3273 10.083 -124.601 PRESSAVG: 44594500 15.9423 39.1362 13.3508 39.1362 -4.13732 28.2868 13.3508 28.2868 -9.71614 GPRESSAVG: 44594500 15.4522 37.718 14.4828 39.9675 -5.23705 28.0665 10.2456 28.2357 -10.9678 TIMING: 44594500 CPU: 18054.1, 0.00851237/step Wall: 18054.1, 0.00851237/step, 12.7816 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44594500 1887.6609 10340.5346 6942.0108 74.8637 -67740.3930 -724.8970 0.0000 0.0000 21962.4209 -27257.7993 310.4100 -49220.2201 -27090.4485 309.6463 -10.1599 -26.2010 309896.7746 0.6963 -0.2509 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 98.4927 -47.8609 -381.716 -47.8609 -643.37 -62.2242 -381.716 -62.2242 -61.2389 GPRESSURE: 44595000 120.899 103.105 -244.57 -56.1058 -578.38 55.3962 -295.577 8.4914 -96.005 PRESSAVG: 44595000 59.2246 18.4294 29.377 18.4294 -79.5183 10.7073 29.377 10.7073 -13.8429 GPRESSAVG: 44595000 59.0847 18.1539 28.2526 19.0912 -78.9114 11.6284 28.6489 9.83766 -14.1298 TIMING: 44595000 CPU: 18058.3, 0.00850749/step Wall: 18058.3, 0.00850749/step, 12.7731 hours remaining, 3856.847656 MB of memory 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 1862.2766 10448.3463 6889.5833 96.0712 -67653.5073 -685.4316 0.0000 0.0000 21886.6525 -27156.0091 309.3391 -49042.6616 -26983.4343 310.4462 -202.0389 -184.4955 310061.3517 -11.3789 -11.3188 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44595000 LDB: ============= START OF LOAD BALANCING ============== 18061.2 LDB: ============== END OF LOAD BALANCING =============== 18061.2 LDB: =============== DONE WITH MIGRATION ================ 18061.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18061.5 LDB: Largest compute 2970 load 0.042711 is 14.2% of average load 0.299924 LDB: Average compute 0.010270 is 3.4% of average load 0.299924 LDB: TIME 18061.5 LOAD: AVG 0.299924 MAX 0.328137 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 18061.5 LOAD: AVG 0.299924 MAX 0.328137 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 18061.5 LOAD: AVG 0.299924 MAX 0.316344 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 18061.5 LDB: =============== DONE WITH MIGRATION ================ 18061.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44595500 -530.063 -253.859 6.12549 -253.859 238.071 -283.634 6.12549 -283.634 -256.585 GPRESSURE: 44595500 -248.729 -415.843 98.1163 -163.165 112.427 -331.653 -200.439 -203.145 -325.085 PRESSAVG: 44595500 46.1334 -40.9404 17.7481 -40.9404 -21.5862 -41.5741 17.7481 -41.5741 -31.6723 GPRESSAVG: 44595500 45.5011 -42.2839 15.4943 -38.4797 -21.7962 -42.0048 20.976 -42.189 -32.6379 TIMING: 44595500 CPU: 18062.6, 0.00852528/step Wall: 18062.6, 0.00852528/step, 12.7986 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44595500 1876.7254 10350.5958 6937.5673 82.1493 -67498.5431 -822.2899 0.0000 0.0000 21754.7728 -27319.0224 307.4752 -49073.7952 -27149.0369 310.6267 -182.8593 -153.7957 311137.9132 -2.3750 -2.9777 PRESSURE: 44596000 -163.376 227.414 -256.619 227.414 -539.551 -299.679 -256.619 -299.679 -23.4716 GPRESSURE: 44596000 -246.738 -83.7421 -476.039 293.273 -427.26 -175.199 -210.149 -270.705 82.0944 PRESSAVG: 44596000 86.9158 22.8119 -29.6667 22.8119 -25.5969 10.7446 -29.6667 10.7446 7.16557 GPRESSAVG: 44596000 85.093 24.3436 -29.7902 23.3968 -26.15 10.3167 -31.0289 10.1095 6.39644 TIMING: 44596000 CPU: 18066.9, 0.00852001/step Wall: 18066.9, 0.00852001/step, 12.7895 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44596000 1893.6001 10301.6448 6865.5036 87.7905 -67482.2908 -972.9856 0.0000 0.0000 21834.5893 -27472.1481 308.6033 -49306.7374 -27299.4181 310.1342 -242.1328 -197.3011 310454.2694 22.8281 21.7798 PRESSURE: 44596500 292.828 257.239 254.109 257.239 268.92 371.603 254.109 371.603 560.653 GPRESSURE: 44596500 407.878 330.125 246.312 270.558 281.064 177.27 259.295 210.441 459.541 PRESSAVG: 44596500 -13.3716 42.8241 -42.5867 42.8241 69.5791 -8.15606 -42.5867 -8.15606 22.6459 GPRESSAVG: 44596500 -14.9538 44.7559 -40.9542 42.7373 71.7227 -7.57531 -41.7172 -8.69318 23.5781 TIMING: 44596500 CPU: 18071.1, 0.00845144/step Wall: 18071.1, 0.00845144/step, 12.6854 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44596500 1842.7224 10433.5519 6841.5540 89.6785 -67868.2734 -521.5128 0.0000 0.0000 21903.6607 -27278.6188 309.5795 -49182.2795 -27100.4406 310.3381 374.1339 382.8277 309620.8269 26.2845 26.7823 LDB: ============= START OF LOAD BALANCING ============== 18074.8 LDB: ============== END OF LOAD BALANCING =============== 18074.8 LDB: =============== DONE WITH MIGRATION ================ 18074.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18075.1 LDB: Largest compute 3195 load 0.041324 is 13.8% of average load 0.300541 LDB: Average compute 0.010248 is 3.4% of average load 0.300541 LDB: TIME 18075.1 LOAD: AVG 0.300541 MAX 0.323704 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 18075.1 LOAD: AVG 0.300541 MAX 0.323704 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 18075.1 LOAD: AVG 0.300541 MAX 0.316874 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 18075.1 LDB: =============== DONE WITH MIGRATION ================ 18075.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44597000 -217.275 62.7724 -146.279 62.7724 -81.8969 190.022 -146.279 190.022 -388.205 GPRESSURE: 44597000 -216.369 -59.7391 -255.737 165.466 -138.832 -47.8867 -12.0987 386.666 -330.751 PRESSAVG: 44597000 -30.7991 49.7363 -47.7119 49.7363 68.9684 35.2887 -47.7119 35.2887 23.6399 GPRESSAVG: 44597000 -29.4544 46.5775 -47.7972 49.8088 69.6367 35.1602 -48.6871 36.0294 24.2396 TIMING: 44597000 CPU: 18075.3, 0.00849983/step Wall: 18075.3, 0.00849983/step, 12.7568 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44597000 1888.7207 10276.8964 6872.6469 98.9399 -67730.9749 -660.6109 0.0000 0.0000 21945.5952 -27308.7868 310.1722 -49254.3819 -27145.2937 310.3582 -229.1256 -228.6506 310948.2473 20.6031 21.4740 PRESSURE: 44597500 125.629 -174.717 -133.109 -174.717 260.266 -90.8176 -133.109 -90.8176 -352.289 GPRESSURE: 44597500 89.5373 -142.187 -168.755 -339.423 326.216 -209.153 -22.6908 -80.6959 -297.878 PRESSAVG: 44597500 -47.7722 12.5979 113.811 12.5979 -2.9566 -9.15665 113.811 -9.15665 11.3857 GPRESSAVG: 44597500 -47.9081 17.0557 113.945 10.4653 -2.70828 -9.45663 113.795 -11.2154 11.6156 TIMING: 44597500 CPU: 18079.6, 0.00846353/step Wall: 18079.6, 0.00846353/step, 12.7012 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44597500 1871.4896 10370.4783 6895.4325 80.9792 -67866.9768 -632.1614 0.0000 0.0000 21979.2807 -27301.4779 310.6483 -49280.7587 -27129.7305 310.5607 11.2021 39.2918 310085.3836 -13.1143 -13.0002 PRESSURE: 44598000 423.506 -133.621 457.025 -133.621 288.847 -108.071 457.025 -108.071 131.759 GPRESSURE: 44598000 406.182 107.561 267.523 53.6984 247.582 -588.532 285.442 17.7537 225.414 PRESSAVG: 44598000 69.5782 51.1242 42.573 51.1242 -8.52179 14.0223 42.573 14.0223 1.86898 GPRESSAVG: 44598000 68.7752 52.0186 40.3019 54.9974 -7.62852 13.0905 43.1277 11.9662 4.63372 TIMING: 44598000 CPU: 18083.8, 0.00844598/step Wall: 18083.8, 0.00844598/step, 12.6737 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44598000 1868.5834 10368.0037 6881.8383 90.1943 -67751.8343 -557.9675 0.0000 0.0000 22026.3333 -27074.8489 311.3133 -49101.1821 -26904.4861 310.0078 281.3706 293.0594 310719.2661 20.9751 21.9268 LDB: ============= START OF LOAD BALANCING ============== 18088.3 LDB: ============== END OF LOAD BALANCING =============== 18088.3 LDB: =============== DONE WITH MIGRATION ================ 18088.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18088.7 LDB: Largest compute 1136 load 0.041210 is 13.7% of average load 0.300833 LDB: Average compute 0.010256 is 3.4% of average load 0.300833 LDB: TIME 18088.7 LOAD: AVG 0.300833 MAX 0.325853 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 18088.7 LOAD: AVG 0.300833 MAX 0.325853 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 18088.7 LOAD: AVG 0.300833 MAX 0.317347 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 18088.7 LDB: =============== DONE WITH MIGRATION ================ 18088.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44598500 -188.206 294.898 54.3453 294.898 97.2356 290.174 54.3453 290.174 394.197 GPRESSURE: 44598500 -106.376 320.862 -163.259 335.063 109.7 267.941 121.485 194.524 400.426 PRESSAVG: 44598500 -57.4983 42.3444 -13.507 42.3444 19.3906 59.8288 -13.507 59.8288 -40.852 GPRESSAVG: 44598500 -56.9025 40.1558 -14.3681 41.5192 19.4561 58.8396 -13.5999 60.7585 -40.8123 TIMING: 44598500 CPU: 18088.1, 0.00852614/step Wall: 18088.1, 0.00852614/step, 12.7928 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44598500 1858.2600 10401.0847 6852.9020 74.1860 -67752.7526 -619.1734 0.0000 0.0000 22027.3675 -27158.1256 311.3279 -49185.4931 -26982.4208 311.0856 101.0756 134.5832 310622.2562 -26.3199 -26.0863 PRESSURE: 44599000 210.952 -350.281 -320.255 -350.281 -688.964 -9.45482 -320.255 -9.45482 632.098 GPRESSURE: 44599000 246.813 -118.741 -449.578 -304.886 -558.559 56.0234 -371.645 -107.443 463.081 PRESSAVG: 44599000 34.4861 9.08914 -26.7826 9.08914 -21.9187 -29.0476 -26.7826 -29.0476 -23.3452 GPRESSAVG: 44599000 34.3897 10.2343 -27.6215 9.47289 -21.4987 -28.8596 -27.5267 -28.9005 -24.8023 TIMING: 44599000 CPU: 18092.3, 0.00842524/step Wall: 18092.3, 0.00842524/step, 12.6402 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44599000 1879.8044 10302.8387 6909.0835 98.5708 -67945.0791 -527.8164 0.0000 0.0000 21839.4607 -27443.1374 308.6721 -49282.5982 -27267.5515 309.9221 51.3620 50.4446 312009.3994 -3.5926 -3.9704 PRESSURE: 44599500 -327.815 -61.8806 426.733 -61.8806 -220.205 170.134 426.733 170.134 503.773 GPRESSURE: 44599500 -128.076 -1.43205 520.984 12.7776 -196.588 252.424 346.966 220.622 339.665 PRESSAVG: 44599500 -20.5642 35.532 2.02931 35.532 -3.22634 -34.0595 2.02931 -34.0595 -32.1085 GPRESSAVG: 44599500 -19.5669 35.1695 2.59556 36.8835 -4.52888 -35.4776 0.0471649 -32.8069 -32.0245 TIMING: 44599500 CPU: 18096.5, 0.00848457/step Wall: 18096.5, 0.00848457/step, 12.728 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44599500 1917.0888 10187.6360 6861.1819 83.9708 -67586.9000 -605.8630 0.0000 0.0000 21954.7342 -27188.1513 310.3014 -49142.8855 -27016.1063 309.8071 -14.7490 5.0006 310776.9073 -18.6330 -18.7068 LDB: ============= START OF LOAD BALANCING ============== 18101.9 LDB: ============== END OF LOAD BALANCING =============== 18101.9 LDB: =============== DONE WITH MIGRATION ================ 18101.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18102.2 LDB: Largest compute 3191 load 0.041171 is 13.7% of average load 0.301374 LDB: Average compute 0.010292 is 3.4% of average load 0.301374 LDB: TIME 18102.2 LOAD: AVG 0.301374 MAX 0.332651 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 18102.2 LOAD: AVG 0.301374 MAX 0.332651 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 18102.2 LOAD: AVG 0.301374 MAX 0.317386 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 18102.2 LDB: =============== DONE WITH MIGRATION ================ 18102.2 Info: useSync: 1 useProxySync: 0 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 26.986 421.692 144.164 421.692 400.154 44.7938 144.164 44.7938 -559.006 GPRESSURE: 44600000 -39.7303 326.622 30.0233 321.65 295.186 -171.244 4.05322 -57.8319 -394.359 PRESSAVG: 44600000 12.1309 10.0562 2.31362 10.0562 -55.9802 4.72174 2.31362 4.72174 24.8272 GPRESSAVG: 44600000 10.6427 9.13589 1.12935 9.21209 -58.3287 5.37009 1.95065 4.43284 25.6633 TIMING: 44600000 CPU: 18100.8, 0.00854955/step Wall: 18100.8, 0.00854955/step, 12.8243 hours remaining, 3856.847656 MB of memory 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 1870.9787 10382.8534 6959.5367 85.0705 -67843.3193 -628.8183 0.0000 0.0000 21943.0938 -27230.6045 310.1368 -49173.6983 -27054.2819 311.3124 -43.9551 -46.3012 310651.0630 -6.3407 -7.3409 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44600000 PRESSURE: 44600500 250.432 328.75 -99.7303 328.75 336.981 156.835 -99.7303 156.835 88.5467 GPRESSURE: 44600500 326.269 242.114 17.168 373.514 333.659 83.7131 14.487 232.107 104.479 PRESSAVG: 44600500 36.4188 58.6327 116.09 58.6327 -7.87661 -75.4054 116.09 -75.4054 15.6423 GPRESSAVG: 44600500 38.2519 61.7424 118.38 60.7457 -8.25568 -75.2409 114.509 -75.5128 15.6134 TIMING: 44600500 CPU: 18105, 0.00844166/step Wall: 18105, 0.00844166/step, 12.6613 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44600500 1882.9626 10238.1339 6888.2758 79.9391 -67750.6191 -701.5615 0.0000 0.0000 21946.6186 -27416.2506 310.1867 -49362.8691 -27240.9681 309.9697 225.3199 254.8023 310122.6293 14.7281 15.2032 PRESSURE: 44601000 365.831 -267.003 59.3556 -267.003 -351.951 -489.204 59.3556 -489.204 16.7053 GPRESSURE: 44601000 448.526 -268.519 -59.6996 -165.165 -424.991 -422.035 116.151 -458.709 64.5578 PRESSAVG: 44601000 -5.5304 -5.44253 4.63726 -5.44253 26.1512 -5.93357 4.63726 -5.93357 6.10878 GPRESSAVG: 44601000 -5.82413 -5.30781 2.72016 -5.24642 27.3383 -4.75103 5.43578 -6.96612 7.43593 TIMING: 44601000 CPU: 18109.2, 0.00845454/step Wall: 18109.2, 0.00845454/step, 12.6795 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44601000 1826.3418 10432.9775 6892.5252 73.6590 -67631.3343 -732.9615 0.0000 0.0000 21779.5956 -27359.1967 307.8260 -49138.7924 -27187.7331 310.4511 10.1953 29.3640 311344.4830 8.9099 9.6500 PRESSURE: 44601500 225.794 95.1278 -123.613 95.1278 227.229 -119.895 -123.613 -119.895 575.189 GPRESSURE: 44601500 205.668 32.1437 -216.905 322.668 104.957 -226.255 -40.8123 43.6409 754.87 PRESSAVG: 44601500 34.6139 60.3762 44.533 60.3762 -11.5874 2.56966 44.533 2.56966 3.03329 GPRESSAVG: 44601500 34.0593 61.1177 45.6771 60.9447 -12.8967 6.25434 43.4737 2.98873 3.131 TIMING: 44601500 CPU: 18113.5, 0.00853359/step Wall: 18113.5, 0.00853359/step, 12.7968 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44601500 1869.2949 10446.6872 6959.2482 78.1423 -67827.7732 -569.7206 0.0000 0.0000 21962.5874 -27081.5338 310.4124 -49044.1213 -26914.6588 311.5618 342.7374 355.1651 311763.7412 8.6866 8.0978 LDB: ============= START OF LOAD BALANCING ============== 18115.5 LDB: ============== END OF LOAD BALANCING =============== 18115.5 LDB: =============== DONE WITH MIGRATION ================ 18115.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18115.8 LDB: Largest compute 3236 load 0.041296 is 13.7% of average load 0.300974 LDB: Average compute 0.010262 is 3.4% of average load 0.300974 LDB: TIME 18115.8 LOAD: AVG 0.300974 MAX 0.321776 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 18115.8 LOAD: AVG 0.300974 MAX 0.321776 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 18115.8 LOAD: AVG 0.300974 MAX 0.317474 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 18115.8 LDB: =============== DONE WITH MIGRATION ================ 18115.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44602000 152.417 -6.93808 284.453 -6.93808 -172.25 -447.214 284.453 -447.214 -441.72 GPRESSURE: 44602000 176.295 120.192 151.909 44.8308 -294.145 -489.029 445.153 -309.874 -281.839 PRESSAVG: 44602000 -10.9498 37.8661 17.0317 37.8661 40.8008 66.5704 17.0317 66.5704 32.3648 GPRESSAVG: 44602000 -9.5271 38.048 19.021 38.3655 40.6109 65.647 17.2306 67.1457 31.888 TIMING: 44602000 CPU: 18117.7, 0.00847984/step Wall: 18117.7, 0.00847984/step, 12.7151 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44602000 1871.7809 10306.7166 6848.7588 77.4026 -67754.0523 -724.9235 0.0000 0.0000 21859.5283 -27514.7886 308.9558 -49374.3169 -27351.6932 309.7094 -153.8509 -133.2295 309683.6028 20.7386 20.9906 PRESSURE: 44602500 -86.512 -109.345 310.512 -109.345 -15.8269 12.2571 310.512 12.2571 -17.4013 GPRESSURE: 44602500 -64.3611 22.5914 168.132 -175.078 175.982 1.1565 334.901 125.176 -104.949 PRESSAVG: 44602500 -36.9059 46.0465 36.6804 46.0465 54.5384 23.3141 36.6804 23.3141 -17.9961 GPRESSAVG: 44602500 -38.0421 48.2554 36.3873 45.5866 57.6023 24.3481 34.5712 22.8754 -19.9809 TIMING: 44602500 CPU: 18122, 0.0084861/step Wall: 18122, 0.0084861/step, 12.7233 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44602500 1847.7886 10083.7792 6877.5491 82.3509 -67539.5382 -859.7635 0.0000 0.0000 22028.3422 -27479.4917 311.3417 -49507.8339 -27303.1263 309.4193 -39.9134 2.2240 310260.8922 -0.1212 -0.1402 PRESSURE: 44603000 -338.15 689.192 371.717 689.192 -696.895 -272.096 371.717 -272.096 -668.938 GPRESSURE: 44603000 -494.535 600.517 71.6678 638.847 -711.735 -352.272 308.432 -128.205 -524.511 PRESSAVG: 44603000 -20.9695 96.4999 3.703 96.4999 -9.09411 36.4869 3.703 36.4869 0.449185 GPRESSAVG: 44603000 -19.9273 96.0197 3.08689 95.8884 -8.30698 34.9016 5.44485 37.4104 -1.51653 TIMING: 44603000 CPU: 18126.2, 0.00851629/step Wall: 18126.2, 0.00851628/step, 12.7673 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44603000 1912.9742 10327.5050 6858.1190 76.0235 -67847.9433 -687.3413 0.0000 0.0000 22071.5700 -27289.0929 311.9527 -49360.6629 -27120.6428 310.2040 -567.9942 -576.9271 309484.7520 -9.8715 -9.9169 LDB: ============= START OF LOAD BALANCING ============== 18129.1 LDB: ============== END OF LOAD BALANCING =============== 18129.1 LDB: =============== DONE WITH MIGRATION ================ 18129.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18129.4 LDB: Largest compute 145 load 0.040275 is 13.4% of average load 0.301374 LDB: Average compute 0.010294 is 3.4% of average load 0.301374 LDB: TIME 18129.4 LOAD: AVG 0.301374 MAX 0.326049 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 18129.4 LOAD: AVG 0.301374 MAX 0.326049 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 18129.4 LOAD: AVG 0.301374 MAX 0.317881 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 18129.4 LDB: =============== DONE WITH MIGRATION ================ 18129.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44603500 372.477 -64.7669 27.0143 -64.7669 -65.0761 -83.4701 27.0143 -83.4701 9.30497 GPRESSURE: 44603500 388.316 -4.83413 15.4611 -89.8102 -65.3173 -32.8933 108.084 -91.1011 20.7189 PRESSAVG: 44603500 -28.0822 59.9752 17.7976 59.9752 14.3782 34.0768 17.7976 34.0768 4.87656 GPRESSAVG: 44603500 -29.6465 58.9357 17.2491 59.8606 15.938 35.9625 17.6054 32.1992 4.71782 TIMING: 44603500 CPU: 18130.5, 0.00855138/step Wall: 18130.5, 0.00855138/step, 12.8188 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44603500 1894.6672 10381.3638 6880.9413 88.7970 -68026.5627 -546.7956 0.0000 0.0000 22047.6266 -27279.9625 311.6143 -49327.5890 -27108.7656 310.7306 105.5686 114.5725 309502.3581 -2.9425 -2.9969 PRESSURE: 44604000 -234.584 -108.982 97.0089 -108.982 -448.289 -154.7 97.0089 -154.7 -763.229 GPRESSURE: 44604000 -139.525 -115.958 83.1795 -97.6585 -470.074 -109.767 93.4938 94.2631 -824.064 PRESSAVG: 44604000 -8.34391 19.3121 66.0793 19.3121 33.7978 -22.171 66.0793 -22.171 12.0125 GPRESSAVG: 44604000 -9.62992 18.7803 65.6569 20.9059 31.8994 -21.8358 67.7163 -20.4498 10.77 TIMING: 44604000 CPU: 18134.8, 0.00847202/step Wall: 18134.8, 0.00847201/step, 12.6986 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44604000 1868.9219 10292.6774 6902.6003 76.4136 -67494.5696 -872.1457 0.0000 0.0000 21864.2838 -27361.8185 309.0230 -49226.1022 -27188.2950 310.6848 -482.0338 -477.8873 310441.2097 12.4888 11.0131 PRESSURE: 44604500 416.302 66.5145 115.973 66.5145 821.484 42.9373 115.973 42.9373 -306.383 GPRESSURE: 44604500 455.894 197.527 141.843 -84.9283 789.768 -24.3878 -45.9759 174.47 -226.911 PRESSAVG: 44604500 25.9713 -3.26462 -2.2059 -3.26462 27.4561 -15.0326 -2.2059 -15.0326 -18.2002 GPRESSAVG: 44604500 26.1081 -2.92839 -1.18416 -6.14054 26.8507 -17.0597 -2.50182 -15.0478 -18.1246 TIMING: 44604500 CPU: 18139, 0.00850187/step Wall: 18139, 0.00850187/step, 12.7422 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44604500 1878.6683 10280.7373 6917.0890 82.6296 -67859.1082 -640.0281 0.0000 0.0000 21984.2011 -27355.8110 310.7178 -49340.0121 -27187.4208 310.0349 310.4675 339.5837 308349.7054 11.7424 11.6114 LDB: ============= START OF LOAD BALANCING ============== 18142.7 LDB: ============== END OF LOAD BALANCING =============== 18142.7 LDB: =============== DONE WITH MIGRATION ================ 18142.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18143 LDB: Largest compute 1114 load 0.041821 is 13.9% of average load 0.300951 LDB: Average compute 0.010290 is 3.4% of average load 0.300951 LDB: TIME 18143 LOAD: AVG 0.300951 MAX 0.323366 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 18143 LOAD: AVG 0.300951 MAX 0.323366 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 18143 LOAD: AVG 0.300951 MAX 0.317489 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 18143 LDB: =============== DONE WITH MIGRATION ================ 18143 Info: useSync: 1 useProxySync: 0 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 -151.16 -184.286 181.817 -184.286 -506.651 301.234 181.817 301.234 -103.742 GPRESSURE: 44605000 80.7375 -325.46 199.953 -51.652 -423.599 374.724 70.328 242.097 -343.859 PRESSAVG: 44605000 -18.6605 29.1205 -19.4077 29.1205 8.68856 1.13898 -19.4077 1.13898 -32.8782 GPRESSAVG: 44605000 -20.1802 28.6804 -19.3439 29.5248 10.0647 1.19858 -19.1649 3.23049 -33.9875 TIMING: 44605000 CPU: 18143.3, 0.00851481/step Wall: 18143.3, 0.00851481/step, 12.7604 hours remaining, 3856.847656 MB of memory 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 1892.7198 10301.8017 6890.1412 94.3072 -67791.2162 -627.2241 0.0000 0.0000 22005.4259 -27234.0444 311.0178 -49239.4704 -27056.6254 311.0248 -253.8509 -228.9066 310678.3349 -14.2834 -14.7010 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44605000 PRESSURE: 44605500 215.01 300.151 468.399 300.151 -109.688 140.084 468.399 140.084 -255.762 GPRESSURE: 44605500 139.486 291.199 486.271 165.723 -54.434 61.7615 495.167 218.811 -197.698 PRESSAVG: 44605500 50.3762 11.0494 44.6797 11.0494 -42.622 -19.2361 44.6797 -19.2361 23.9364 GPRESSAVG: 44605500 51.0763 10.0341 42.9206 13.8407 -43.976 -19.9892 45.6154 -19.2699 23.1591 TIMING: 44605500 CPU: 18147.5, 0.00852844/step Wall: 18147.5, 0.00852844/step, 12.7796 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44605500 1844.3785 10391.3674 6890.4479 97.4282 -68063.4916 -440.9853 0.0000 0.0000 21909.7326 -27371.1223 309.6653 -49280.8550 -27205.1832 310.6353 -50.1466 -37.5487 310185.4683 10.5635 10.0865 PRESSURE: 44606000 -414.877 -404.353 102.983 -404.353 -146.092 -89.3469 102.983 -89.3469 383.878 GPRESSURE: 44606000 -438.081 -432.817 147.717 -362.086 -96.3739 -193.797 83.5984 -134.432 426.456 PRESSAVG: 44606000 33.0466 -4.16298 5.46495 -4.16298 1.9123 -86.4838 5.46495 -86.4838 27.6081 GPRESSAVG: 44606000 31.6652 -4.7465 6.0733 -8.11494 4.39086 -87.2694 3.9114 -89.2544 27.8544 TIMING: 44606000 CPU: 18151.8, 0.00859955/step Wall: 18151.8, 0.00859955/step, 12.885 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44606000 1862.2029 10375.6247 6909.6736 81.7653 -67544.5773 -763.5687 0.0000 0.0000 21896.0153 -27182.8643 309.4714 -49078.8796 -27012.5537 310.3583 -59.0303 -35.9996 311087.8720 20.8557 21.3035 LDB: ============= START OF LOAD BALANCING ============== 18156.4 LDB: ============== END OF LOAD BALANCING =============== 18156.4 LDB: =============== DONE WITH MIGRATION ================ 18156.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18156.7 LDB: Largest compute 1114 load 0.043371 is 14.4% of average load 0.301100 LDB: Average compute 0.010264 is 3.4% of average load 0.301100 LDB: TIME 18156.7 LOAD: AVG 0.3011 MAX 0.335815 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 18156.7 LOAD: AVG 0.3011 MAX 0.335815 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 18156.7 LOAD: AVG 0.3011 MAX 0.317296 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 18156.7 LDB: =============== DONE WITH MIGRATION ================ 18156.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44606500 40.8662 182.797 -36.0766 182.797 -7.04167 202.952 -36.0766 202.952 -719.839 GPRESSURE: 44606500 45.9794 355.239 107.605 139.13 182.281 205.467 53.7217 -10.706 -857.71 PRESSAVG: 44606500 49.5184 44.5407 23.3943 44.5407 -52.4766 -38.5541 23.3943 -38.5541 -8.27867 GPRESSAVG: 44606500 48.3667 45.4343 23.8183 45.1005 -53.0462 -38.674 24.9449 -37.2745 -6.41585 TIMING: 44606500 CPU: 18156.1, 0.00858655/step Wall: 18156.1, 0.00858655/step, 12.8643 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44606500 1873.9612 10434.1422 6932.4300 88.9442 -67739.4671 -674.1285 0.0000 0.0000 22180.5035 -26903.6146 313.4923 -49084.1180 -26731.7217 311.9341 -228.6716 -209.8164 311351.6700 -3.7456 -3.6985 PRESSURE: 44607000 218.099 -5.35197 -158.967 -5.35197 -15.1138 89.1558 -158.967 89.1558 -660.703 GPRESSURE: 44607000 210.273 50.3287 36.9722 28.4687 12.9011 85.8432 -325.431 31.8653 -629.559 PRESSAVG: 44607000 -51.824 18.205 84.3669 18.205 29.5168 -95.1774 84.3669 -95.1774 -12.0756 GPRESSAVG: 44607000 -53.0815 16.2723 84.0792 20.4084 27.9973 -94.8774 80.2296 -94.3388 -12.6165 TIMING: 44607000 CPU: 18160.4, 0.0084783/step Wall: 18160.4, 0.0084783/step, 12.701 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44607000 1873.1603 10416.9136 7020.3677 73.5761 -67915.5257 -591.7314 0.0000 0.0000 21881.8453 -27241.3940 309.2712 -49123.2393 -27074.7606 310.9514 -152.5726 -135.4615 310964.6065 -11.4610 -12.5669 PRESSURE: 44607500 379.521 16.9176 423.592 16.9176 97.7786 -91.3015 423.592 -91.3015 -215.079 GPRESSURE: 44607500 320.67 -31.9451 330.449 -3.68428 71.7967 -131.322 52.9942 197.296 -49.9664 PRESSAVG: 44607500 84.9293 26.5002 -15.3432 26.5002 -50.6662 -50.1228 -15.3432 -50.1228 4.98919 GPRESSAVG: 44607500 84.5208 29.7116 -16.639 25.2938 -51.7055 -49.4 -14.8958 -49.3291 5.5087 TIMING: 44607500 CPU: 18164.6, 0.00848855/step Wall: 18164.6, 0.00848855/step, 12.7151 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44607500 1864.2581 10443.7038 6899.5964 97.4952 -67596.0314 -724.1527 0.0000 0.0000 21937.7885 -27077.3422 310.0619 -49015.1306 -26916.3620 311.6412 87.4067 114.1667 311738.4906 13.0841 12.7747 LDB: ============= START OF LOAD BALANCING ============== 18170 LDB: ============== END OF LOAD BALANCING =============== 18170 LDB: =============== DONE WITH MIGRATION ================ 18170 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18170.3 LDB: Largest compute 1378 load 0.041819 is 13.9% of average load 0.301496 LDB: Average compute 0.010265 is 3.4% of average load 0.301496 LDB: TIME 18170.3 LOAD: AVG 0.301496 MAX 0.33244 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 18170.3 LOAD: AVG 0.301496 MAX 0.33244 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 18170.3 LOAD: AVG 0.301496 MAX 0.318025 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 18170.3 LDB: =============== DONE WITH MIGRATION ================ 18170.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44608000 544.67 -39.9257 -56.9289 -39.9257 403.482 239.253 -56.9289 239.253 176.714 GPRESSURE: 44608000 443.846 -16.7731 -12.6811 42.9948 445.398 238.053 -153.639 48.0407 201.562 PRESSAVG: 44608000 -8.51041 45.3367 -18.4291 45.3367 4.28707 11.7795 -18.4291 11.7795 -18.766 GPRESSAVG: 44608000 -8.22752 44.8723 -18.5278 42.8596 4.18624 10.3792 -17.9426 12.193 -17.3995 TIMING: 44608000 CPU: 18168.9, 0.0085249/step Wall: 18168.9, 0.0085249/step, 12.7684 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44608000 1828.2642 10469.2010 6926.3911 86.2103 -67846.9518 -716.0901 0.0000 0.0000 22010.3969 -27242.5784 311.0881 -49252.9753 -27070.6103 311.4240 374.9551 363.6019 309857.7595 -7.6631 -7.1469 PRESSURE: 44608500 88.1739 -128.41 -182.192 -128.41 -369.952 94.1261 -182.192 94.1261 -176.434 GPRESSURE: 44608500 122.255 -21.5851 -381.803 87.906 -160.461 252.623 -209.546 127.082 -334.165 PRESSAVG: 44608500 2.43737 41.6901 -29.9947 41.6901 -14.9566 -50.0399 -29.9947 -50.0399 -3.66432 GPRESSAVG: 44608500 1.61013 43.18 -31.0167 40.4004 -14.2741 -50.3814 -31.3079 -47.4328 -2.95082 TIMING: 44608500 CPU: 18173.1, 0.00849656/step Wall: 18173.1, 0.00849656/step, 12.7248 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44608500 1845.0386 10387.9406 6895.6971 79.9187 -67874.8395 -734.5531 0.0000 0.0000 21999.2219 -27401.5756 310.9301 -49400.7975 -27230.0181 310.9341 -152.7375 -124.1236 308510.8254 -5.3945 -5.2049 PRESSURE: 44609000 -48.9348 -152.483 -182.75 -152.483 664.584 -89.2712 -182.75 -89.2712 643.244 GPRESSURE: 44609000 -105.091 -138.115 -219.497 -210.499 607.383 -281.098 4.53257 -86.7635 836.864 PRESSAVG: 44609000 -0.430922 51.9136 24.8992 51.9136 -22.1839 11.9183 24.8992 11.9183 17.8963 GPRESSAVG: 44609000 -0.784231 52.6403 25.1665 51.5353 -23.3678 12.7493 26.9721 10.1236 18.4218 TIMING: 44609000 CPU: 18177.4, 0.00854405/step Wall: 18177.4, 0.00854405/step, 12.7947 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44609000 1924.0227 10511.4509 6925.3726 88.8250 -67884.2634 -653.2800 0.0000 0.0000 21928.7939 -27159.0784 309.9347 -49087.8723 -26986.0501 310.6217 419.6311 446.3855 309394.8561 -1.5729 -1.9101 PRESSURE: 44609500 -415.878 104.938 -412.827 104.938 -634.24 -451.188 -412.827 -451.188 -294.465 GPRESSURE: 44609500 -331.318 286.109 -327.159 102.98 -616.039 -485.551 -557.344 -346.241 -305.742 PRESSAVG: 44609500 -22.5477 38.9496 38.1963 38.9496 29.029 5.05889 38.1963 5.05889 23.9597 GPRESSAVG: 44609500 -21.8478 40.4835 38.562 37.4543 28.4618 6.29945 36.6179 1.35642 22.7675 TIMING: 44609500 CPU: 18181.6, 0.00849282/step Wall: 18181.6, 0.00849282/step, 12.7168 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44609500 1914.4647 10401.8262 6929.3935 84.7888 -67598.9831 -826.7061 0.0000 0.0000 21917.8429 -27177.3732 309.7800 -49095.2161 -27009.0758 311.2777 -448.1942 -417.6996 309435.9354 10.1470 9.7938 LDB: ============= START OF LOAD BALANCING ============== 18183.6 LDB: ============== END OF LOAD BALANCING =============== 18183.6 LDB: =============== DONE WITH MIGRATION ================ 18183.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18183.9 LDB: Largest compute 1114 load 0.042810 is 14.2% of average load 0.300861 LDB: Average compute 0.010266 is 3.4% of average load 0.300861 LDB: TIME 18183.9 LOAD: AVG 0.300861 MAX 0.324536 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 18183.9 LOAD: AVG 0.300861 MAX 0.324536 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 18184 LOAD: AVG 0.300861 MAX 0.317278 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 18184 LDB: =============== DONE WITH MIGRATION ================ 18184 Info: useSync: 1 useProxySync: 0 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 599.427 180.864 317.648 180.864 339.374 -369.319 317.648 -369.319 -304.42 GPRESSURE: 44610000 658.769 157.8 382.191 262.86 360.037 -196.952 221.244 -404.348 -309.381 PRESSAVG: 44610000 40.6751 14.9307 26.5319 14.9307 -20.773 1.45905 26.5319 1.45905 -22.6165 GPRESSAVG: 44610000 41.4148 13.4859 24.9572 14.9794 -20.7111 -0.474754 28.5657 4.46538 -21.3085 TIMING: 44610000 CPU: 18185.9, 0.0085365/step Wall: 18185.9, 0.0085365/step, 12.781 hours remaining, 3856.847656 MB of memory 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 1852.3454 10276.2081 6882.8201 88.2131 -67720.8140 -618.8702 0.0000 0.0000 22148.5382 -27091.5593 313.0405 -49240.0975 -26927.4190 311.5739 211.4604 236.4751 310372.4856 -0.9048 -0.2016 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44610000 PRESSURE: 44610500 441.412 135.373 -100.445 135.373 -494.835 -208.5 -100.445 -208.5 -359.858 GPRESSURE: 44610500 442.537 275.497 -64.785 145.267 -472.407 -128.01 -81.6738 -112.758 -391.081 PRESSAVG: 44610500 60.9651 20.6917 47.8092 20.6917 -45.8593 -7.86681 47.8092 -7.86681 15.1386 GPRESSAVG: 44610500 61.0693 21.3783 46.7114 19.4354 -44.9929 -8.10298 46.1462 -8.75365 16.375 TIMING: 44610500 CPU: 18190.1, 0.00843953/step Wall: 18190.1, 0.00843953/step, 12.6347 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44610500 1878.3573 10353.0682 6921.3678 77.6195 -67511.3661 -652.3335 0.0000 0.0000 21859.3418 -27073.9450 308.9531 -48933.2868 -26902.0021 311.0759 -137.7606 -140.3169 311566.6273 10.0814 10.8171 PRESSURE: 44611000 -453.095 177.698 -456.508 177.698 -164.992 26.0869 -456.508 26.0869 -662.245 GPRESSURE: 44611000 -366.078 128.389 -493.428 429.76 -185.641 -72.245 -292.079 -39.0501 -724.609 PRESSAVG: 44611000 90.1785 21.9779 45.5166 21.9779 -16.7076 -39.5957 45.5166 -39.5957 45.4515 GPRESSAVG: 44611000 90.1087 18.536 44.391 22.1735 -19.4243 -42.2064 46.5389 -39.4085 45.6575 TIMING: 44611000 CPU: 18194.4, 0.00847197/step Wall: 18194.4, 0.00847197/step, 12.6821 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44611000 1903.1289 10421.4264 6915.4948 87.6680 -67665.7186 -742.5897 0.0000 0.0000 22136.9967 -26943.5936 312.8774 -49080.5903 -26772.9527 310.3193 -426.7770 -425.4427 309899.2997 39.6408 38.7806 LDB: ============= START OF LOAD BALANCING ============== 18197.2 LDB: ============== END OF LOAD BALANCING =============== 18197.2 LDB: =============== DONE WITH MIGRATION ================ 18197.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18197.5 LDB: Largest compute 1114 load 0.042003 is 14.0% of average load 0.299930 LDB: Average compute 0.010233 is 3.4% of average load 0.299930 LDB: TIME 18197.5 LOAD: AVG 0.29993 MAX 0.324342 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 18197.5 LOAD: AVG 0.29993 MAX 0.324342 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 18197.5 LOAD: AVG 0.29993 MAX 0.315877 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 18197.5 LDB: =============== DONE WITH MIGRATION ================ 18197.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44611500 117.113 -4.55451 34.5806 -4.55451 -338.756 330.707 34.5806 330.707 931.789 GPRESSURE: 44611500 188.809 67.7465 9.01588 -111.243 -223.746 270.957 252.486 454.75 828.835 PRESSAVG: 44611500 21.4136 15.4963 50.0766 15.4963 -8.72154 0.0925728 50.0766 0.0925728 4.45438 GPRESSAVG: 44611500 23.2382 18.4266 46.7095 15.2516 -6.053 -0.320972 50.8792 -2.03747 3.31154 TIMING: 44611500 CPU: 18198.6, 0.00846738/step Wall: 18198.6, 0.00846737/step, 12.674 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44611500 1859.8307 10283.9849 6921.0621 86.4559 -67556.2086 -755.3023 0.0000 0.0000 22020.6799 -27139.4974 311.2334 -49160.1773 -26966.6013 311.4405 236.7155 264.6326 311378.8411 5.7155 6.8323 PRESSURE: 44612000 -137.173 -89.1025 81.3307 -89.1025 277.314 22.4113 81.3307 22.4113 23.7901 GPRESSURE: 44612000 -266.954 -120.556 35.5991 -199.654 335.321 58.2814 95.0892 223.449 102.697 PRESSAVG: 44612000 -15.0911 -29.7794 11.2907 -29.7794 58.3067 10.9521 11.2907 10.9521 -4.14951 GPRESSAVG: 44612000 -15.6838 -32.0811 9.93955 -30.6827 58.2559 11.3136 10.8549 11.3883 -2.8142 TIMING: 44612000 CPU: 18202.8, 0.00847376/step Wall: 18202.8, 0.00847376/step, 12.6824 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44612000 1848.9125 10290.3287 6965.5664 70.9147 -67454.6527 -928.3852 0.0000 0.0000 22033.8934 -27173.4224 311.4202 -49207.3157 -27000.3813 311.3742 54.6438 57.0217 309040.9525 13.0220 13.2526 PRESSURE: 44612500 486.239 -292.299 -528.699 -292.299 85.6539 -66.716 -528.699 -66.716 -8.95363 GPRESSURE: 44612500 366.487 -264.096 -331.128 -392.78 203.807 -52.1602 -399.295 -97.9963 -41.5878 PRESSAVG: 44612500 52.8172 9.61027 -40.4828 9.61027 -42.6065 17.7539 -40.4828 17.7539 22.6517 GPRESSAVG: 44612500 52.6806 11.2475 -40.0733 9.55047 -42.428 18.7216 -39.6898 17.8839 23.1187 TIMING: 44612500 CPU: 18207.1, 0.00848418/step Wall: 18207.1, 0.00848418/step, 12.6968 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44612500 1900.9189 10504.0470 6930.3532 86.3593 -67762.4528 -643.1282 0.0000 0.0000 22127.9010 -26856.0016 312.7488 -48983.9026 -26681.0079 311.6639 187.6465 176.2355 310297.6368 10.9542 11.1238 LDB: ============= START OF LOAD BALANCING ============== 18210.7 LDB: ============== END OF LOAD BALANCING =============== 18210.7 LDB: =============== DONE WITH MIGRATION ================ 18210.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18211.1 LDB: Largest compute 3191 load 0.043534 is 14.4% of average load 0.302370 LDB: Average compute 0.010258 is 3.4% of average load 0.302370 LDB: TIME 18211.1 LOAD: AVG 0.30237 MAX 0.327989 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 18211.1 LOAD: AVG 0.30237 MAX 0.327989 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 18211.1 LOAD: AVG 0.30237 MAX 0.318405 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 18211.1 LDB: =============== DONE WITH MIGRATION ================ 18211.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44613000 -455.099 -166.031 201.088 -166.031 793.809 -248.553 201.088 -248.553 -241.411 GPRESSURE: 44613000 -265.263 -263.363 41.5595 -288.958 677.868 -222.308 91.8738 -466.519 -286.464 PRESSAVG: 44613000 62.7507 -24.2515 -29.6967 -24.2515 -46.651 -5.83961 -29.6967 -5.83961 14.6935 GPRESSAVG: 44613000 64.351 -21.64 -29.0366 -26.1574 -48.1084 -6.41437 -30.328 -5.30391 13.1552 TIMING: 44613000 CPU: 18211.3, 0.00849229/step Wall: 18211.3, 0.00849229/step, 12.7078 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44613000 1895.2625 10456.3933 6904.8510 81.6681 -67441.5593 -709.4465 0.0000 0.0000 21983.9958 -26828.8352 310.7149 -48812.8309 -26658.8477 312.7973 32.4329 42.0470 310376.6147 10.2644 9.7993 PRESSURE: 44613500 -32.41 70.7097 -371.588 70.7097 -149.589 -63.1736 -371.588 -63.1736 134.049 GPRESSURE: 44613500 -177.715 -42.7079 -404.743 77.7825 -24.7333 -132.528 -132.624 -197.585 145.858 PRESSAVG: 44613500 51.504 9.54516 -2.55005 9.54516 1.20113 -18.8058 -2.55005 -18.8058 22.0661 GPRESSAVG: 44613500 50.6682 8.4742 -4.29021 9.2702 1.58491 -17.9397 1.43782 -16.712 21.1132 TIMING: 44613500 CPU: 18215.5, 0.00841842/step Wall: 18215.5, 0.00841842/step, 12.5961 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44613500 1820.1275 10364.0870 6902.9320 79.8434 -67363.6556 -931.9710 0.0000 0.0000 21998.0006 -27130.6359 310.9129 -49128.6366 -26953.8968 312.2147 -15.9835 -18.8633 310900.8237 24.9237 24.4554 PRESSURE: 44614000 40.3639 262.018 -36.8356 262.018 140.271 81.1335 -36.8356 81.1335 431.279 GPRESSURE: 44614000 182.025 304.498 41.9364 194.436 59.7639 -118.839 -76.3121 87.9021 448.728 PRESSAVG: 44614000 -21.8902 18.2196 -105.715 18.2196 19.6194 -3.89831 -105.715 -3.89831 -16.6466 GPRESSAVG: 44614000 -20.8489 16.6787 -104.48 17.4074 18.1442 -6.86511 -108.058 -4.67496 -15.3342 TIMING: 44614000 CPU: 18219.8, 0.00846101/step Wall: 18219.8, 0.00846101/step, 12.6586 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44614000 1809.4741 10353.8343 6898.6474 83.3431 -67884.1216 -400.2508 0.0000 0.0000 22119.0219 -27020.0516 312.6234 -49139.0736 -26852.8682 311.7184 203.9710 230.1724 310584.8216 -6.3058 -6.0130 LDB: ============= START OF LOAD BALANCING ============== 18224.3 LDB: ============== END OF LOAD BALANCING =============== 18224.3 LDB: =============== DONE WITH MIGRATION ================ 18224.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18224.6 LDB: Largest compute 1114 load 0.045533 is 15.2% of average load 0.299611 LDB: Average compute 0.010228 is 3.4% of average load 0.299611 LDB: TIME 18224.6 LOAD: AVG 0.299611 MAX 0.323272 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 18224.6 LOAD: AVG 0.299611 MAX 0.323272 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 18224.6 LOAD: AVG 0.299611 MAX 0.315878 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 18224.6 LDB: =============== DONE WITH MIGRATION ================ 18224.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44614500 371.272 -47.4049 -184.03 -47.4049 -14.7957 5.1245 -184.03 5.1245 357.589 GPRESSURE: 44614500 191.145 45.8212 -88.703 53.0561 210.279 21.0994 -163.344 -101.484 394.372 PRESSAVG: 44614500 -25.502 41.6863 -56.1149 41.6863 38.7075 28.5302 -56.1149 28.5302 31.8872 GPRESSAVG: 44614500 -24.3292 41.6787 -57.3932 42.6136 40.281 30.498 -56.0463 27.7403 33.6384 TIMING: 44614500 CPU: 18224, 0.00847501/step Wall: 18224, 0.008475/step, 12.6784 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44614500 1854.9557 10364.3079 6914.4919 77.3798 -67831.9066 -604.8611 0.0000 0.0000 21872.9847 -27352.6478 309.1459 -49225.6325 -27191.6028 310.4862 238.0218 265.2654 309857.8813 15.0309 16.5301 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 20.1288 -219.192 515.576 -219.192 80.0868 -184.96 515.576 -184.96 -173.482 GPRESSURE: 44615000 111.664 -158.711 486.373 -292.478 68.5955 -175.373 505.024 -77.9951 -136.213 PRESSAVG: 44615000 7.07488 6.79073 16.2465 6.79073 20.5411 -30.8221 16.2465 -30.8221 12.2853 GPRESSAVG: 44615000 6.93472 4.83479 15.3584 5.69042 19.3038 -31.1174 15.6501 -30.9699 12.7035 TIMING: 44615000 CPU: 18228.3, 0.00852936/step Wall: 18228.3, 0.00852936/step, 12.7585 hours remaining, 3856.847656 MB of memory 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 1795.7456 10306.1286 6881.7505 82.3619 -67553.2408 -905.7927 0.0000 0.0000 22067.3505 -27325.6965 311.8930 -49393.0470 -27152.8093 310.1534 -24.4220 14.6824 310990.9577 13.3004 12.9807 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44615000 PRESSURE: 44615500 251.434 107.963 425.358 107.963 407.279 55.4146 425.358 55.4146 874.182 GPRESSURE: 44615500 196.132 -42.1 374.329 55.2058 468.391 68.3462 312.331 -94.638 870.171 PRESSAVG: 44615500 18.9801 50.4156 -47.2683 50.4156 -11.4148 -52.5647 -47.2683 -52.5647 22.5072 GPRESSAVG: 44615500 18.7955 49.8401 -46.1633 52.5995 -10.6735 -51.6046 -48.6333 -51.2857 23.3239 TIMING: 44615500 CPU: 18232.5, 0.00847544/step Wall: 18232.5, 0.00847544/step, 12.6767 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44615500 1916.3909 10298.7633 6879.6187 83.1940 -67815.1665 -492.8130 0.0000 0.0000 22036.2215 -27093.7911 311.4531 -49130.0126 -26920.7341 310.4425 510.9647 511.5649 309869.8322 10.0242 10.4820 LDB: ============= START OF LOAD BALANCING ============== 18237.9 LDB: ============== END OF LOAD BALANCING =============== 18237.9 LDB: =============== DONE WITH MIGRATION ================ 18237.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18238.2 LDB: Largest compute 3192 load 0.044162 is 14.7% of average load 0.301304 LDB: Average compute 0.010259 is 3.4% of average load 0.301304 LDB: TIME 18238.2 LOAD: AVG 0.301304 MAX 0.327192 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 18238.2 LOAD: AVG 0.301304 MAX 0.327192 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 18238.2 LOAD: AVG 0.301304 MAX 0.317753 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 18238.2 LDB: =============== DONE WITH MIGRATION ================ 18238.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44616000 640.807 121.605 203.522 121.605 477.097 -163.36 203.522 -163.36 -317.201 GPRESSURE: 44616000 627.8 -123.157 13.4512 190.868 373.798 -321.396 224.164 -239.144 -185.179 PRESSAVG: 44616000 81.8134 9.86957 33.4466 9.86957 -9.2138 -14.7596 33.4466 -14.7596 15.5959 GPRESSAVG: 44616000 83.9041 10.0646 32.1286 6.84512 -10.6407 -15.1223 32.1088 -14.1557 16.0358 TIMING: 44616000 CPU: 18236.7, 0.0084882/step Wall: 18236.7, 0.0084882/step, 12.6946 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44616000 1921.5135 10441.7124 6886.9673 82.7629 -67743.2903 -573.4637 0.0000 0.0000 21825.5314 -27158.2664 308.4752 -48983.7978 -26998.4381 311.2544 266.9012 272.1396 310659.7590 29.3985 29.7664 PRESSURE: 44616500 -573.7 -290.853 322.891 -290.853 -223.313 -273.284 322.891 -273.284 -545.573 GPRESSURE: 44616500 -594.043 -366.14 392.788 -204.878 -184.785 -177.397 540.076 -505.781 -537.252 PRESSAVG: 44616500 60.9464 1.93477 11.7871 1.93477 -64.6567 19.0007 11.7871 19.0007 -12.4225 GPRESSAVG: 44616500 61.7379 -0.304581 12.4551 3.06463 -65.6223 19.0595 8.49587 19.209 -15.2738 TIMING: 44616500 CPU: 18241, 0.00851958/step Wall: 18241, 0.00851958/step, 12.7403 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44616500 1931.6177 10419.0846 6911.4172 93.1835 -67451.4028 -839.7915 0.0000 0.0000 21892.2610 -27043.6302 309.4184 -48935.8913 -26882.2900 311.1467 -447.5288 -438.6935 310708.2463 -5.3776 -6.3861 PRESSURE: 44617000 -97.1974 -273.237 -168.407 -273.237 -184.554 14.6029 -168.407 14.6029 59.8926 GPRESSURE: 44617000 -159.883 -233.296 -75.2599 -287.672 2.84341 -152.56 -193.452 137.424 9.96721 PRESSAVG: 44617000 40.8394 6.39264 30.791 6.39264 5.31948 24.2107 30.791 24.2107 9.17683 GPRESSAVG: 44617000 39.3909 7.29487 31.1076 6.03558 5.89269 23.4861 31.3543 25.7516 7.10418 TIMING: 44617000 CPU: 18245.2, 0.00848061/step Wall: 18245.2, 0.00848061/step, 12.6809 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44617000 1902.4654 10337.9920 6872.4135 89.2358 -67596.5754 -726.6494 0.0000 0.0000 21976.6903 -27144.4278 310.6117 -49121.1181 -26975.0001 310.9020 -73.9529 -49.0242 310347.5333 18.4452 17.4626 PRESSURE: 44617500 341.621 -216.832 -4.41005 -216.832 85.0988 87.89 -4.41005 87.89 -121.558 GPRESSURE: 44617500 164.676 -205.94 -13.4114 -338.459 83.8741 191.73 140.284 86.1082 35.977 PRESSAVG: 44617500 9.5464 -11.5019 55.9576 -11.5019 -28.2152 26.1886 55.9576 26.1886 -2.03336 GPRESSAVG: 44617500 9.41739 -8.12121 56.5836 -15.1746 -26.7903 25.8421 55.2715 27.3422 0.130267 TIMING: 44617500 CPU: 18249.5, 0.00841604/step Wall: 18249.5, 0.00841604/step, 12.5831 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44617500 1864.5132 10412.3662 6824.3093 84.0632 -67762.0559 -617.9526 0.0000 0.0000 21894.9049 -27299.8516 309.4558 -49194.7565 -27134.4303 310.4267 101.7205 94.8425 311579.3160 -6.9007 -5.7475 LDB: ============= START OF LOAD BALANCING ============== 18251.4 LDB: ============== END OF LOAD BALANCING =============== 18251.4 LDB: =============== DONE WITH MIGRATION ================ 18251.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18251.8 LDB: Largest compute 1114 load 0.043041 is 14.3% of average load 0.300233 LDB: Average compute 0.010234 is 3.4% of average load 0.300233 LDB: TIME 18251.8 LOAD: AVG 0.300233 MAX 0.331749 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 18251.8 LOAD: AVG 0.300233 MAX 0.331749 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 18251.8 LOAD: AVG 0.300233 MAX 0.316664 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 18251.8 LDB: =============== DONE WITH MIGRATION ================ 18251.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44618000 33.0661 -96.8383 -34.0569 -96.8383 -125.764 75.8785 -34.0569 75.8785 185.755 GPRESSURE: 44618000 129.622 -14.2544 -31.8149 -184.997 -40.2213 37.4752 95.0701 -172.308 108.346 PRESSAVG: 44618000 43.9271 29.6482 46.6584 29.6482 -28.634 36.541 46.6584 36.541 37.9766 GPRESSAVG: 44618000 44.889 29.7067 45.7318 31.7378 -29.1879 37.1073 49.2038 34.2328 36.0377 TIMING: 44618000 CPU: 18253.7, 0.0084519/step Wall: 18253.7, 0.0084519/step, 12.6356 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44618000 1795.9586 10192.2274 6892.5392 77.2856 -67697.6941 -567.3638 0.0000 0.0000 21900.3279 -27406.7192 309.5324 -49307.0471 -27227.9041 309.0777 31.0191 65.9157 310732.8099 17.7566 17.2463 PRESSURE: 44618500 8.43751 -34.7227 -224.888 -34.7227 -186.609 142.659 -224.888 142.659 183.728 GPRESSURE: 44618500 71.3932 -55.6016 -192.399 -56.1779 -265.771 27.0402 -300.803 73.0043 258.628 PRESSAVG: 44618500 21.5227 0.557634 52.1574 0.557635 0.101436 -23.0173 52.1574 -23.0173 1.52245 GPRESSAVG: 44618500 23.0513 2.40693 51.0136 0.833515 -0.918978 -23.3006 51.5943 -24.2558 2.94539 TIMING: 44618500 CPU: 18257.9, 0.00843612/step Wall: 18257.9, 0.00843612/step, 12.6108 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44618500 1807.2273 10414.3617 6881.8605 85.9784 -67569.7061 -713.1485 0.0000 0.0000 21752.8750 -27340.5517 307.4483 -49093.4268 -27171.5142 309.9111 1.8521 21.4167 311014.3805 7.7155 8.3592 PRESSURE: 44619000 -238.367 -336.463 95.9468 -336.463 -332.864 -129.425 95.9468 -129.425 -130.314 GPRESSURE: 44619000 -165.911 -268.465 -61.7755 -57.3411 -263.87 -10.2969 91.0243 -198.629 -281.039 PRESSAVG: 44619000 -47.8086 -23.1497 3.67398 -23.1497 -46.8572 86.3042 3.67398 86.3042 35.6421 GPRESSAVG: 44619000 -50.8094 -24.295 3.65975 -20.5612 -44.7507 85.3433 4.42172 84.4492 37.1331 TIMING: 44619000 CPU: 18262.1, 0.00850586/step Wall: 18262.1, 0.00850586/step, 12.7139 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44619000 1913.1937 10380.9339 6864.8941 77.7751 -67544.5114 -843.8428 0.0000 0.0000 21790.4375 -27361.1199 307.9792 -49151.5575 -27194.8512 309.0880 -233.8482 -236.9400 310756.4746 -19.6746 -19.4756 LDB: ============= START OF LOAD BALANCING ============== 18265 LDB: ============== END OF LOAD BALANCING =============== 18265 LDB: =============== DONE WITH MIGRATION ================ 18265 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18265.3 LDB: Largest compute 2970 load 0.040847 is 13.6% of average load 0.301126 LDB: Average compute 0.010261 is 3.4% of average load 0.301126 LDB: TIME 18265.3 LOAD: AVG 0.301126 MAX 0.335972 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 18265.3 LOAD: AVG 0.301126 MAX 0.335972 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 18265.3 LOAD: AVG 0.301126 MAX 0.317394 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 18265.3 LDB: =============== DONE WITH MIGRATION ================ 18265.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44619500 -74.7553 164.024 68.5829 164.024 202.873 91.7668 68.5829 91.7668 -409.911 GPRESSURE: 44619500 -299.484 -68.7816 85.5135 48.4578 202.551 166.122 56.0752 -1.7782 -158.793 PRESSAVG: 44619500 -22.7324 15.9482 -20.2759 15.9482 52.1914 -23.4151 -20.2759 -23.4151 22.9933 GPRESSAVG: 44619500 -24.0516 14.854 -21.3797 17.9317 50.6021 -23.5064 -19.7688 -23.2937 21.3946 TIMING: 44619500 CPU: 18266.4, 0.00854562/step Wall: 18266.4, 0.00854562/step, 12.7721 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44619500 1852.4407 10336.6903 6927.7814 76.1926 -67642.7543 -642.0907 0.0000 0.0000 21907.0601 -27184.6800 309.6276 -49091.7401 -27018.4781 310.3246 -93.9311 -85.2418 309793.7564 17.4841 15.9817 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 -383.734 -45.4201 -331.315 -45.4201 -235.5 126.57 -331.315 126.57 -362.037 GPRESSURE: 44620000 -354.04 -120.524 -335.969 -219.413 -240.891 179.806 -198.685 121.288 -273.178 PRESSAVG: 44620000 -8.35351 0.141483 -55.7974 0.141483 43.4697 -80.5288 -55.7974 -80.5288 15.0513 GPRESSAVG: 44620000 -9.46953 0.944451 -55.2087 1.233 43.0933 -79.1927 -56.1821 -79.4476 15.0801 TIMING: 44620000 CPU: 18270.7, 0.00850503/step Wall: 18270.7, 0.00850504/step, 12.7103 hours remaining, 3856.847656 MB of memory 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 1812.5978 10354.3431 6887.1164 87.9194 -67853.9247 -607.2538 0.0000 0.0000 22035.1145 -27284.0873 311.4374 -49319.2018 -27114.2256 310.2870 -327.0902 -289.3697 309527.8898 16.7225 16.2346 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44620000 PRESSURE: 44620500 -213.367 183.166 79.1648 183.166 176.468 61.5119 79.1648 61.5119 -820.343 GPRESSURE: 44620500 -120.901 -10.8613 98.8116 359.069 142.858 193.899 92.1281 -85.8956 -683.038 PRESSAVG: 44620500 14.8867 29.1098 17.6915 29.1098 -39.5313 13.1142 17.6915 13.1142 9.50552 GPRESSAVG: 44620500 14.1466 28.2577 15.9809 27.379 -38.3069 11.0166 16.861 13.6457 11.9137 TIMING: 44620500 CPU: 18274.9, 0.00846067/step Wall: 18274.9, 0.00846067/step, 12.6428 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44620500 1925.3061 10428.5231 6849.5668 78.3003 -67815.3937 -678.7711 0.0000 0.0000 21850.8313 -27361.6373 308.8328 -49212.4686 -27188.4635 310.5533 -285.7474 -220.3605 310632.1565 -5.0464 -4.0822 LDB: ============= START OF LOAD BALANCING ============== 18278.6 LDB: ============== END OF LOAD BALANCING =============== 18278.6 LDB: =============== DONE WITH MIGRATION ================ 18278.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18278.9 LDB: Largest compute 140 load 0.043307 is 14.4% of average load 0.300250 LDB: Average compute 0.010236 is 3.4% of average load 0.300250 LDB: TIME 18278.9 LOAD: AVG 0.30025 MAX 0.325152 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 18278.9 LOAD: AVG 0.30025 MAX 0.325152 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 18278.9 LOAD: AVG 0.30025 MAX 0.316525 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 18279 LDB: =============== DONE WITH MIGRATION ================ 18279 Info: useSync: 1 useProxySync: 0 PRESSURE: 44621000 432.576 252.695 55.459 252.695 -395.553 78.1193 55.459 78.1193 -153.262 GPRESSURE: 44621000 375.544 117.202 34.3526 197.178 -377.875 162.785 -66.4012 -16.7052 -97.1086 PRESSAVG: 44621000 79.8796 -82.4524 16.1505 -82.4524 -55.4471 42.5786 16.1505 42.5786 3.53448 GPRESSAVG: 44621000 78.4502 -80.0678 17.6805 -81.5225 -56.408 40.6266 18.0702 44.1728 2.29415 TIMING: 44621000 CPU: 18279.2, 0.00854527/step Wall: 18279.2, 0.00854527/step, 12.7681 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44621000 1930.6912 10259.7137 6938.6316 87.9968 -67833.0849 -640.3740 0.0000 0.0000 22024.2207 -27232.2050 311.2835 -49256.4257 -27064.3707 310.4983 -38.7463 -33.1465 309891.2584 9.3223 8.1121 PRESSURE: 44621500 223.741 -184.395 -166.67 -184.395 -143.255 -58.0084 -166.67 -58.0084 -50.8931 GPRESSURE: 44621500 102.662 -53.7562 -294.567 -51.8648 -189.546 -3.76329 -181.422 72.4382 225.92 PRESSAVG: 44621500 45.5482 -46.0574 82.2267 -46.0574 -23.8277 12.0063 82.2267 12.0063 21.4475 GPRESSAVG: 44621500 44.4474 -47.3516 81.6096 -44.7887 -25.7096 12.3565 81.6583 11.8981 21.7002 TIMING: 44621500 CPU: 18283.4, 0.00845313/step Wall: 18283.4, 0.00845313/step, 12.6292 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44621500 1833.4768 10287.6986 6935.1803 80.9140 -67964.3162 -458.7714 0.0000 0.0000 21978.3406 -27307.4772 310.6350 -49285.8178 -27129.8988 310.3558 9.8641 46.3453 310080.7498 14.3893 13.4793 PRESSURE: 44622000 -926.273 -264.007 -76.5781 -264.007 -523.372 308.965 -76.5781 308.965 40.4089 GPRESSURE: 44622000 -820.841 -93.0385 -203.572 -376.02 -588.068 238.505 69.9915 247.839 14.0306 PRESSAVG: 44622000 5.06671 -41.3949 36.3112 -41.3949 -18.3283 79.9173 36.3112 79.9173 -17.548 GPRESSAVG: 44622000 4.81148 -42.0428 37.067 -42.8703 -18.3433 78.4121 33.498 80.7703 -17.7387 TIMING: 44622000 CPU: 18287.6, 0.00845215/step Wall: 18287.6, 0.00845215/step, 12.6266 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44622000 1839.2121 10361.4595 6873.5002 77.7254 -67571.1030 -774.7798 0.0000 0.0000 21862.4846 -27331.5011 308.9975 -49193.9857 -27167.2794 310.2992 -469.7455 -464.9594 311063.0712 -10.2699 -10.4235 LDB: ============= START OF LOAD BALANCING ============== 18292.1 LDB: ============== END OF LOAD BALANCING =============== 18292.1 LDB: =============== DONE WITH MIGRATION ================ 18292.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18292.5 LDB: Largest compute 2942 load 0.043031 is 14.3% of average load 0.301161 LDB: Average compute 0.010282 is 3.4% of average load 0.301161 LDB: TIME 18292.5 LOAD: AVG 0.301161 MAX 0.325478 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 18292.5 LOAD: AVG 0.301161 MAX 0.325478 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 18292.5 LOAD: AVG 0.301161 MAX 0.317404 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 18292.5 LDB: =============== DONE WITH MIGRATION ================ 18292.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44622500 -23.4912 -469.577 337.455 -469.577 -512.057 380.795 337.455 380.795 -143.668 GPRESSURE: 44622500 -30.7082 -356.56 354.749 -364.079 -621.644 504.14 174.834 353.794 28.0153 PRESSAVG: 44622500 -11.7048 10.1624 63.7323 10.1624 11.6052 -78.1223 63.7323 -78.1223 26.7527 GPRESSAVG: 44622500 -9.47091 8.84423 63.8404 12.6344 12.6153 -79.3825 64.3381 -76.5021 25.0251 TIMING: 44622500 CPU: 18291.9, 0.00849656/step Wall: 18291.9, 0.00849655/step, 12.6917 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44622500 1839.4603 10352.3294 6874.1109 90.2980 -67702.1564 -714.4641 0.0000 0.0000 21941.1844 -27319.2376 310.1099 -49260.4220 -27139.0488 310.5569 -226.4052 -208.1125 309692.5990 8.8844 9.3899 PRESSURE: 44623000 -454.403 -151.872 67.8071 -151.872 140.93 -0.362773 67.8071 -0.362773 -237.863 GPRESSURE: 44623000 -350.743 -246.052 43.5815 -92.5394 39.6489 -59.0054 70.4398 176.068 -176.357 PRESSAVG: 44623000 -10.5254 -36.374 58.2273 -36.374 -29.9332 9.73174 58.2273 9.73174 -1.10636 GPRESSAVG: 44623000 -10.7064 -36.0906 59.5772 -39.3899 -29.549 8.82288 59.2157 6.93552 0.104725 TIMING: 44623000 CPU: 18296.1, 0.00848083/step Wall: 18296.1, 0.00848083/step, 12.6671 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44623000 1881.8651 10321.0137 6865.7521 91.7596 -67711.1421 -811.3487 0.0000 0.0000 22022.0313 -27340.0690 311.2525 -49362.1003 -27162.0616 311.0971 -183.7788 -162.4838 309629.4394 -13.8550 -13.3836 PRESSURE: 44623500 -115.338 -55.4375 -187.6 -55.4375 -221.978 317.314 -187.6 317.314 263.341 GPRESSURE: 44623500 -109.374 -198.833 -210.654 85.6331 -64.2318 363.762 -254.325 260.58 127.249 PRESSAVG: 44623500 18.7154 -17.0385 37.0141 -17.0385 -3.6707 -13.2435 37.0141 -13.2435 7.6373 GPRESSAVG: 44623500 17.5119 -16.9392 38.7362 -14.7263 -3.84679 -12.0734 38.4132 -15.3494 6.1013 TIMING: 44623500 CPU: 18300.3, 0.00844168/step Wall: 18300.3, 0.00844167/step, 12.6074 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44623500 1889.6112 10388.3023 6898.9877 83.9661 -67650.8828 -746.5449 0.0000 0.0000 21999.0098 -27137.5506 310.9271 -49136.5604 -26963.2386 311.2652 -24.6582 -15.4522 309900.3184 7.5607 6.5888 LDB: ============= START OF LOAD BALANCING ============== 18305.7 LDB: ============== END OF LOAD BALANCING =============== 18305.7 LDB: =============== DONE WITH MIGRATION ================ 18305.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18306 LDB: Largest compute 140 load 0.043257 is 14.4% of average load 0.301272 LDB: Average compute 0.010280 is 3.4% of average load 0.301272 LDB: TIME 18306 LOAD: AVG 0.301272 MAX 0.33209 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.85 MB LDB: TIME 18306 LOAD: AVG 0.301272 MAX 0.33209 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: TIME 18306 LOAD: AVG 0.301272 MAX 0.317559 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3856.85 MB LDB: ============== END OF LOAD BALANCING =============== 18306.1 LDB: =============== DONE WITH MIGRATION ================ 18306.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44624000 405.858 -258.513 -22.745 -258.513 -75.632 -165.783 -22.745 -165.783 541.1 GPRESSURE: 44624000 391.809 -110.004 -54.1503 -108.992 -118.934 156.197 90.8563 -174.373 621.747 PRESSAVG: 44624000 2.10539 -98.394 14.6681 -98.394 -31.2636 -16.9849 14.6681 -16.9849 0.203229 GPRESSAVG: 44624000 2.63187 -95.9211 14.4013 -98.6928 -31.2588 -14.6786 14.2647 -17.262 -0.569862 TIMING: 44624000 CPU: 18304.6, 0.00851054/step Wall: 18304.6, 0.00851054/step, 12.7091 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44624000 1834.7556 10262.1349 6948.7879 91.5049 -67690.0667 -818.1584 0.0000 0.0000 21908.1248 -27462.9170 309.6426 -49371.0418 -27286.4187 310.9016 290.4420 298.2073 310036.0472 -9.6517 -9.7322 PRESSURE: 44624500 298.85 -109.095 -271.524 -109.095 462.898 223.375 -271.524 223.375 120.974 GPRESSURE: 44624500 331.555 2.10236 -90.7094 -232.262 364.795 115.58 -241.008 391.822 296.79 PRESSAVG: 44624500 10.4048 -40.2224 33.5168 -40.2224 21.6409 -41.3542 33.5168 -41.3542 1.13377 GPRESSAVG: 44624500 10.2042 -40.7592 34.0156 -41.0375 21.4536 -42.2275 34.7577 -39.5205 2.40259 TIMING: 44624500 CPU: 18308.9, 0.00851031/step Wall: 18308.9, 0.00851031/step, 12.7075 hours remaining, 3856.847656 MB of memory in use. ENERGY: 44624500 1870.1455 10392.0667 6842.4725 86.4455 -67891.9012 -572.6057 0.0000 0.0000 21848.7634 -27424.6132 308.8036 -49273.3766 -27251.0182 309.9176 294.2405 331.0467 310453.9016 11.0598 11.3534 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: 44625000 207.203 53.5624 -60.5792 53.5624 100.465 -440.964 -60.5792 -440.964 -315.559 GPRESSURE: 44625000 116.217 79.3878 -113.569 37.4664 184.162 -430.847 -12.2215 -256.633 -181.716 PRESSAVG: 44625000 52.5945 -2.34928 15.2447 -2.34928 -24.6512 -41.5776 15.2447 -41.5776 -35.115 GPRESSAVG: 44625000 53.6939 -2.11971 12.8215 -4.38359 -24.7739 -42.0663 17.1589 -39.4359 -37.3323 TIMING: 44625000 CPU: 18313.1, 0.00848802/step Wall: 18313.1, 0.00848802/step, 12.6731 hours remaining, 3862.847656 MB of memory 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 1943.1150 10391.9061 6879.6142 94.5600 -67843.7486 -698.8374 0.0000 0.0000 22021.7990 -27211.5917 311.2492 -49233.3906 -27043.5766 310.4366 -2.6304 39.5542 309847.4442 -2.3905 -2.8041 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44625000 PRESSURE: 44625500 130.236 307.643 -201.023 307.643 -52.1123 -81.8353 -201.023 -81.8353 -95.9949 GPRESSURE: 44625500 37.9957 306.358 -211.157 246.42 1.81485 141.793 -142.905 -82.4437 -24.7778 PRESSAVG: 44625500 25.1113 10.2999 6.84112 10.2999 -10.2842 -4.01656 6.84112 -4.01656 8.46228 GPRESSAVG: 44625500 26.7029 9.70115 7.8293 10.6924 -10.5703 -3.84628 6.32269 -5.0123 9.64755 TIMING: 44625500 CPU: 18317.3, 0.0084967/step Wall: 18317.3, 0.0084967/step, 12.6849 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44625500 1815.0199 10320.4003 6888.8552 74.6664 -67495.5211 -895.6853 0.0000 0.0000 21917.2729 -27374.9919 309.7719 -49292.2648 -27202.5028 310.2174 -5.9569 5.0109 311309.2672 7.7631 8.5934 LDB: ============= START OF LOAD BALANCING ============== 18319.3 LDB: ============== END OF LOAD BALANCING =============== 18319.3 LDB: =============== DONE WITH MIGRATION ================ 18319.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18319.7 LDB: Largest compute 140 load 0.042573 is 14.1% of average load 0.301761 LDB: Average compute 0.010297 is 3.4% of average load 0.301761 LDB: TIME 18319.7 LOAD: AVG 0.301761 MAX 0.329152 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18319.7 LOAD: AVG 0.301761 MAX 0.329152 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18319.7 LOAD: AVG 0.301761 MAX 0.318184 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18319.7 LDB: =============== DONE WITH MIGRATION ================ 18319.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44626000 -155.737 -218.254 -83.5571 -218.254 324.603 66.4217 -83.5571 66.4217 280.166 GPRESSURE: 44626000 65.4853 -279.245 8.82761 -91.3612 180.763 136.188 76.4696 -66.0288 242.266 PRESSAVG: 44626000 2.87245 -63.6887 63.7737 -63.6887 -0.579387 47.0508 63.7737 47.0508 0.356463 GPRESSAVG: 44626000 1.77266 -61.1557 64.2725 -63.4508 0.827266 47.5556 63.8697 44.2177 1.44021 TIMING: 44626000 CPU: 18321.6, 0.00852401/step Wall: 18321.6, 0.008524/step, 12.7244 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44626000 1883.8048 10250.2167 6847.6626 86.5703 -67927.4044 -514.5067 0.0000 0.0000 21855.1714 -27518.4853 308.8942 -49373.6567 -27348.5376 310.6796 149.6774 162.8380 309800.2051 0.8832 1.3467 PRESSURE: 44626500 -145.313 3.39583 165.763 3.39583 -162.082 -194.002 165.763 -194.002 -148.388 GPRESSURE: 44626500 -291.517 -66.5371 116.767 169.126 -167.764 -219.655 108.573 -215.599 -57.5679 PRESSAVG: 44626500 30.0447 -17.2807 35.4562 -17.2807 -17.2821 29.3653 35.4562 29.3653 -0.283977 GPRESSAVG: 44626500 30.7551 -18.3028 34.3295 -16.0629 -17.5989 29.2069 35.2728 29.3822 -2.53145 TIMING: 44626500 CPU: 18325.9, 0.00857159/step Wall: 18325.9, 0.00857159/step, 12.7943 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44626500 1871.1151 10315.0942 6855.3235 79.4183 -67858.0854 -724.6699 0.0000 0.0000 22123.4878 -27338.3163 312.6865 -49461.8041 -27160.6832 309.2019 -151.9276 -172.2827 309749.0755 4.1595 3.5416 PRESSURE: 44627000 -11.9601 275.179 -6.13951 275.179 -4.05487 -58.5402 -6.13951 -58.5402 -341.166 GPRESSURE: 44627000 176.045 262.334 -33.9397 260.574 -68.5392 -103.782 -32.5723 212.358 -392.804 PRESSAVG: 44627000 28.5291 41.9782 12.1575 41.9782 -56.4818 15.116 12.1575 15.116 -15.2623 GPRESSAVG: 44627000 29.3286 40.6367 12.4382 40.6544 -55.1642 17.9805 12.3782 15.7999 -14.0945 TIMING: 44627000 CPU: 18330.1, 0.00848769/step Wall: 18330.1, 0.00848769/step, 12.6679 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44627000 1848.4072 10315.9243 6824.5812 95.6715 -67765.4895 -822.8640 0.0000 0.0000 22119.3054 -27384.4639 312.6274 -49503.7693 -27202.9379 310.4302 -119.0602 -95.0996 309831.2263 -14.4050 -13.3100 LDB: ============= START OF LOAD BALANCING ============== 18333 LDB: ============== END OF LOAD BALANCING =============== 18333 LDB: =============== DONE WITH MIGRATION ================ 18333 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18333.3 LDB: Largest compute 1378 load 0.042494 is 14.1% of average load 0.300981 LDB: Average compute 0.010265 is 3.4% of average load 0.300981 LDB: TIME 18333.3 LOAD: AVG 0.300981 MAX 0.330621 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18333.3 LOAD: AVG 0.300981 MAX 0.330621 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18333.3 LOAD: AVG 0.300981 MAX 0.317264 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18333.3 LDB: =============== DONE WITH MIGRATION ================ 18333.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44627500 -38.6424 -461.146 441.501 -461.146 30.4594 236.291 441.501 236.291 283.359 GPRESSURE: 44627500 -105.437 -425.914 225.255 -493.229 182.629 254.861 329.12 241.615 302.437 PRESSAVG: 44627500 -44.5474 23.2763 17.9113 23.2763 46.502 29.6023 17.9113 29.6023 -2.06408 GPRESSAVG: 44627500 -43.1924 22.0653 19.3048 24.5027 47.0506 30.0493 17.0077 29.0552 -1.2385 TIMING: 44627500 CPU: 18334.4, 0.00845799/step Wall: 18334.4, 0.00845799/step, 12.6224 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44627500 1867.1712 10408.6090 6885.2840 81.9754 -67929.3834 -647.5870 0.0000 0.0000 21789.0499 -27544.8810 307.9596 -49333.9309 -27369.7225 309.3260 91.7254 126.5432 309147.5552 -0.0365 0.8732 PRESSURE: 44628000 121.563 -321.41 177.995 -321.41 353.399 183.386 177.995 183.386 176.964 GPRESSURE: 44628000 70.9243 -269.531 123.378 -234.339 351.621 211.757 223.054 -45.1958 295.107 PRESSAVG: 44628000 -42.9186 -23.3671 -22.574 -23.3671 4.14518 10.8256 -22.574 10.8256 23.6913 GPRESSAVG: 44628000 -43.8471 -24.706 -24.4635 -23.4793 2.02798 11.1851 -21.9483 11.4262 23.6353 TIMING: 44628000 CPU: 18338.6, 0.00845719/step Wall: 18338.6, 0.00845719/step, 12.62 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44628000 1875.3441 10375.9998 6881.3070 85.6831 -67917.8670 -585.6109 0.0000 0.0000 21899.9892 -27385.1547 309.5276 -49285.1439 -27210.3134 309.5400 217.3089 239.2173 309508.0285 -5.0274 -6.0613 PRESSURE: 44628500 46.7579 407.467 318.585 407.467 426.278 -233.581 318.585 -233.581 97.8577 GPRESSURE: 44628500 86.9465 446.865 372.349 366.262 497.854 -358.421 242.339 -202.548 61.2946 PRESSAVG: 44628500 -21.9604 -31.2775 -7.14365 -31.2775 61.0786 6.92222 -7.14365 6.92222 -20.0273 GPRESSAVG: 44628500 -22.659 -31.1884 -7.68516 -33.4812 62.276 6.20899 -6.77574 8.31987 -16.1122 TIMING: 44628500 CPU: 18342.8, 0.00845/step Wall: 18342.8, 0.00845/step, 12.6081 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44628500 1877.3333 10335.3000 6927.9065 81.4129 -67658.7546 -843.5273 0.0000 0.0000 21908.0104 -27372.3188 309.6410 -49280.3292 -27197.8123 310.2250 190.2978 215.3650 310107.2473 6.3636 7.8349 LDB: ============= START OF LOAD BALANCING ============== 18346.5 LDB: ============== END OF LOAD BALANCING =============== 18346.5 LDB: =============== DONE WITH MIGRATION ================ 18346.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18346.8 LDB: Largest compute 3195 load 0.042880 is 14.3% of average load 0.300629 LDB: Average compute 0.010271 is 3.4% of average load 0.300629 LDB: TIME 18346.8 LOAD: AVG 0.300629 MAX 0.327324 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18346.8 LOAD: AVG 0.300629 MAX 0.327324 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18346.8 LOAD: AVG 0.300629 MAX 0.317103 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18346.8 LDB: =============== DONE WITH MIGRATION ================ 18346.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44629000 -50.9806 31.7915 -151.464 31.7915 166.598 90.4561 -151.464 90.4561 -157.881 GPRESSURE: 44629000 179.621 57.7983 -210.361 -11.9754 74.7729 208.322 -104.142 128.943 -278.799 PRESSAVG: 44629000 5.84132 -8.50501 3.94859 -8.50501 -28.0186 52.5548 3.94859 52.5548 -1.89353 GPRESSAVG: 44629000 7.23581 -7.24096 5.40683 -8.66074 -30.4525 53.5281 0.400867 53.3967 -3.17454 TIMING: 44629000 CPU: 18347.1, 0.00851422/step Wall: 18347.1, 0.00851422/step, 12.7027 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44629000 1856.4032 10335.8047 6910.0363 91.5870 -67947.0975 -598.5949 0.0000 0.0000 22043.7797 -27308.0815 311.5599 -49351.8612 -27133.3551 311.0939 -14.0878 -8.1352 308824.7817 -8.0236 -8.7971 PRESSURE: 44629500 584.511 -241.306 315.374 -241.306 -9.32238 -46.7729 315.374 -46.7729 479.376 GPRESSURE: 44629500 760.345 -44.5151 114.576 -142.749 -15.1271 122.932 316.546 -308.877 396.547 PRESSAVG: 44629500 28.2232 -51.0163 35.3767 -51.0163 -51.0462 66.5491 35.3767 66.5491 21.5768 GPRESSAVG: 44629500 27.2631 -51.7868 35.5178 -49.3223 -49.6149 65.9341 32.7066 66.2382 22.4437 TIMING: 44629500 CPU: 18351.3, 0.00846149/step Wall: 18351.3, 0.00846149/step, 12.6229 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44629500 1864.4546 10209.3336 6896.3834 97.5794 -68181.3409 -585.3087 0.0000 0.0000 22103.7357 -27595.1628 312.4073 -49698.8985 -27416.0625 310.1702 351.5214 380.5885 308097.3658 -0.4154 0.0306 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 512.352 -424.105 -194.799 -424.105 -162.018 202.433 -194.799 202.433 -139.569 GPRESSURE: 44630000 361.598 -283.065 -147.398 -490.095 -36.8591 232.118 -272.806 354.206 -104.592 PRESSAVG: 44630000 7.55221 -3.61832 119.929 -3.61832 -15.5947 60.7806 119.929 60.7806 15.3925 GPRESSAVG: 44630000 5.98867 -4.06812 120.787 -7.12954 -16.4985 61.7608 119.454 60.5148 14.7165 TIMING: 44630000 CPU: 18355.6, 0.00849475/step Wall: 18355.6, 0.00849475/step, 12.6713 hours remaining, 3862.847656 MB of memory 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 1859.4139 10443.2684 6868.0306 90.9625 -68097.5308 -486.5250 0.0000 0.0000 21983.0047 -27339.3756 310.7009 -49322.3803 -27164.7624 310.1183 70.2550 73.3823 309545.7644 2.4500 1.4022 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44630000 LDB: ============= START OF LOAD BALANCING ============== 18360.1 LDB: ============== END OF LOAD BALANCING =============== 18360.1 LDB: =============== DONE WITH MIGRATION ================ 18360.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18360.4 LDB: Largest compute 98 load 0.042164 is 14.0% of average load 0.301318 LDB: Average compute 0.010271 is 3.4% of average load 0.301318 LDB: TIME 18360.4 LOAD: AVG 0.301318 MAX 0.32868 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18360.4 LOAD: AVG 0.301318 MAX 0.32868 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18360.4 LOAD: AVG 0.301318 MAX 0.317368 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18360.4 LDB: =============== DONE WITH MIGRATION ================ 18360.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44630500 -154.514 476.779 254.613 476.779 -506.208 147.706 254.613 147.706 -974.817 GPRESSURE: 44630500 -145.936 320.457 229.193 397.437 -441.537 309.069 233.111 -140.77 -1018.77 PRESSAVG: 44630500 6.38 85.8386 26.3064 85.8386 -9.60443 28.6995 26.3064 28.6995 -29.0858 GPRESSAVG: 44630500 5.92159 83.5307 26.792 87.321 -10.219 29.3536 25.8941 26.6752 -27.6765 TIMING: 44630500 CPU: 18359.8, 0.00854017/step Wall: 18359.8, 0.00854017/step, 12.7379 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44630500 1863.1874 10272.3359 6882.0496 100.0660 -67694.9096 -759.5846 0.0000 0.0000 21948.7827 -27388.0726 310.2172 -49336.8553 -27217.8046 309.8671 -545.1795 -535.4156 309504.8775 -10.7701 -10.6580 PRESSURE: 44631000 294.552 139.845 77.2849 139.845 347.647 -63.7392 77.2849 -63.7392 163.072 GPRESSURE: 44631000 345.251 142.066 -110.379 31.7763 254.899 -168.374 -105.707 54.9911 153.69 PRESSAVG: 44631000 -14.2614 25.5328 -36.5794 25.5328 34.6742 53.8683 -36.5794 53.8683 -6.24502 GPRESSAVG: 44631000 -14.3112 24.1946 -38.579 22.702 34.3173 52.5016 -35.0216 54.7107 -6.31291 TIMING: 44631000 CPU: 18364.1, 0.00852594/step Wall: 18364.1, 0.00852594/step, 12.7155 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44631000 1836.0546 10327.3391 6839.3249 83.4081 -67613.7302 -874.7282 0.0000 0.0000 21752.0026 -27650.3289 307.4360 -49402.3315 -27491.8845 308.7609 268.4237 251.2798 309584.8559 4.7226 4.5644 PRESSURE: 44631500 -435.337 -259.338 -167.973 -259.338 -506.125 35.7959 -167.973 35.7959 -264.646 GPRESSURE: 44631500 -299.724 -254.919 -183.074 -223.894 -462.635 -39.4621 97.6581 145.575 -388.652 PRESSAVG: 44631500 -1.83602 24.0514 -14.6141 24.0514 29.0685 89.7377 -14.6141 89.7377 -4.87924 GPRESSAVG: 44631500 -2.41395 25.4289 -12.7203 24.7089 28.4948 89.071 -14.4996 88.9299 -4.11911 TIMING: 44631500 CPU: 18368.3, 0.00851512/step Wall: 18368.3, 0.00851512/step, 12.6982 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44631500 1873.8024 10233.1905 6874.5663 80.4143 -67831.4898 -592.6184 0.0000 0.0000 21876.1673 -27485.9674 309.1909 -49362.1347 -27323.3639 309.1326 -402.0361 -383.6703 311644.3816 7.4511 7.3206 LDB: ============= START OF LOAD BALANCING ============== 18373.7 LDB: ============== END OF LOAD BALANCING =============== 18373.7 LDB: =============== DONE WITH MIGRATION ================ 18373.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18374.1 LDB: Largest compute 2882 load 0.042385 is 14.0% of average load 0.303544 LDB: Average compute 0.010234 is 3.4% of average load 0.303544 LDB: TIME 18374.1 LOAD: AVG 0.303544 MAX 0.340174 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18374.1 LOAD: AVG 0.303544 MAX 0.340174 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18374.1 LOAD: AVG 0.303544 MAX 0.319783 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18374.1 LDB: =============== DONE WITH MIGRATION ================ 18374.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44632000 -159.485 46.5899 80.2792 46.5899 600.153 91.9492 80.2792 91.9492 -464.519 GPRESSURE: 44632000 -107.738 253.283 194.244 240.861 527.257 250.228 193.767 -46.0372 -370.754 PRESSAVG: 44632000 2.97478 9.45067 -2.27374 9.45067 35.15 64.8235 -2.27374 64.8235 16.0484 GPRESSAVG: 44632000 1.10813 8.03065 0.902051 9.55157 34.7033 64.7155 -3.21449 63.6817 14.5226 TIMING: 44632000 CPU: 18372.6, 0.00859791/step Wall: 18372.6, 0.00859791/step, 12.8204 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44632000 1877.3130 10315.3743 6929.7699 88.0524 -67901.4873 -563.7023 0.0000 0.0000 21977.8773 -27276.8028 310.6285 -49254.6800 -27108.8966 309.9978 -7.9505 16.2551 310929.5715 18.0577 16.7780 PRESSURE: 44632500 -439.913 -128.526 -111.963 -128.526 214.277 -444.066 -111.963 -444.066 -147.838 GPRESSURE: 44632500 -186.197 -14.6176 -21.9405 -68.2999 17.9216 -408.346 -368.071 -473.638 -162.914 PRESSAVG: 44632500 54.1768 -25.8433 34.7637 -25.8433 -16.5478 4.27844 34.7637 4.27844 -20.402 GPRESSAVG: 44632500 54.7039 -25.1902 33.4929 -24.9767 -16.1407 5.37638 35.9802 5.96204 -20.0223 TIMING: 44632500 CPU: 18376.9, 0.00846008/step Wall: 18376.9, 0.00846008/step, 12.6138 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44632500 1846.9565 10322.2976 6843.0439 78.3993 -67765.3268 -737.3138 0.0000 0.0000 21864.8682 -27547.0751 309.0312 -49411.9433 -27368.2048 309.3526 -124.4914 -110.3965 311218.3520 5.7423 6.1803 PRESSURE: 44633000 508.45 -31.5768 481.072 -31.5768 479.499 309.753 481.072 309.753 240.798 GPRESSURE: 44633000 434.996 -101.897 309.217 -94.0401 630.521 248.486 458.729 428.275 222.575 PRESSAVG: 44633000 -67.7351 -27.4251 -30.404 -27.4251 -6.87452 -17.9875 -30.404 -17.9875 6.8112 GPRESSAVG: 44633000 -68.5356 -26.1086 -32.5837 -28.9268 -6.96361 -18.1369 -29.8891 -16.2232 5.47152 TIMING: 44633000 CPU: 18381.1, 0.00847229/step Wall: 18381.1, 0.00847229/step, 12.6308 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44633000 1872.8862 10312.5966 6875.4539 88.6413 -67643.9851 -779.1268 0.0000 0.0000 21873.6578 -27399.8760 309.1555 -49273.5338 -27237.9208 309.0255 409.5827 429.3639 310209.9348 -22.5995 -23.3426 PRESSURE: 44633500 416.608 307.532 -20.73 307.532 390.445 1.42352 -20.73 1.42352 242.29 GPRESSURE: 44633500 581.247 271.337 -145.426 544.986 361.04 1.77353 -180.957 124.644 160.641 PRESSAVG: 44633500 38.3679 -2.67205 -58.5359 -2.67205 -71.3562 -25.3964 -58.5359 -25.3964 8.34643 GPRESSAVG: 44633500 39.8386 -2.28049 -59.5727 -1.85403 -69.1981 -23.3242 -57.7276 -26.7544 5.88984 TIMING: 44633500 CPU: 18385.4, 0.00850192/step Wall: 18385.4, 0.00850191/step, 12.6738 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44633500 1841.8876 10312.0846 6875.0984 83.5798 -68040.9180 -606.4999 0.0000 0.0000 21898.8211 -27635.9465 309.5111 -49534.7676 -27469.3515 308.9786 349.7812 367.6428 309233.2364 -8.2139 -7.8232 LDB: ============= START OF LOAD BALANCING ============== 18387.3 LDB: ============== END OF LOAD BALANCING =============== 18387.3 LDB: =============== DONE WITH MIGRATION ================ 18387.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18387.7 LDB: Largest compute 140 load 0.042423 is 14.1% of average load 0.301161 LDB: Average compute 0.010271 is 3.4% of average load 0.301161 LDB: TIME 18387.7 LOAD: AVG 0.301161 MAX 0.331491 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18387.7 LOAD: AVG 0.301161 MAX 0.331491 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18387.7 LOAD: AVG 0.301161 MAX 0.317532 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18387.7 LDB: =============== DONE WITH MIGRATION ================ 18387.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44634000 131.716 125.495 85.7918 125.495 65.859 -248.705 85.7918 -248.705 398.517 GPRESSURE: 44634000 239.921 274.157 151.818 127.527 -73.9217 -270.675 -165.521 -52.1585 478.193 PRESSAVG: 44634000 -8.19963 -24.1174 25.1319 -24.1174 47.8779 -109.195 25.1319 -109.195 1.7852 GPRESSAVG: 44634000 -7.21535 -24.8883 27.5158 -25.1681 45.9938 -108.014 25.8989 -110.666 2.21579 TIMING: 44634000 CPU: 18389.6, 0.00849078/step Wall: 18389.6, 0.00849078/step, 12.656 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44634000 1887.6236 10377.6234 6905.7736 90.9818 -68195.8150 -639.4285 0.0000 0.0000 21997.9623 -27575.2788 310.9123 -49573.2410 -27407.4844 308.9805 198.6971 214.7306 307388.6724 13.8211 13.6647 PRESSURE: 44634500 -395.112 -124.954 -435.443 -124.954 -355.61 -137.807 -435.443 -137.807 100.573 GPRESSURE: 44634500 -410.228 -280.912 -510.886 58.1241 -333.917 -113.938 -153.25 -112.656 193.463 PRESSAVG: 44634500 -44.522 -20.0536 -42.8223 -20.0536 23.0826 -75.9398 -42.8223 -75.9398 -29.3776 GPRESSAVG: 44634500 -45.0806 -19.1688 -41.9656 -18.543 24.1877 -76.7394 -40.8533 -74.8337 -27.6442 TIMING: 44634500 CPU: 18393.9, 0.00852317/step Wall: 18393.9, 0.00852317/step, 12.7031 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44634500 1892.1521 10347.2232 6852.3896 82.0013 -67700.4288 -929.0683 0.0000 0.0000 22082.6108 -27373.1201 312.1087 -49455.7309 -27201.7293 310.4233 -216.7165 -183.5607 309726.7196 -16.9390 -16.1790 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 -229.012 240.392 -223.683 240.392 -471.395 -85.3629 -223.683 -85.3629 167.571 GPRESSURE: 44635000 -259.945 230.504 -302.131 302.829 -295.785 -149.655 -9.46368 -106.157 113.433 PRESSAVG: 44635000 25.2606 -18.0884 -56.0276 -18.0884 -12.9842 -31.2761 -56.0276 -31.2761 24.6183 GPRESSAVG: 44635000 25.2383 -20.7435 -57.0181 -18.0035 -11.4202 -28.2904 -55.2311 -35.0551 23.6832 TIMING: 44635000 CPU: 18398.1, 0.0084938/step Wall: 18398.1, 0.0084938/step, 12.6581 hours remaining, 3862.847656 MB of memory 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 1838.3333 10336.6524 6884.2005 82.5000 -67639.2735 -893.1637 0.0000 0.0000 21918.1932 -27472.5578 309.7849 -49390.7510 -27299.5338 309.4980 -177.6119 -147.4321 310279.5662 12.2982 12.5004 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44635000 LDB: ============= START OF LOAD BALANCING ============== 18400.9 LDB: ============== END OF LOAD BALANCING =============== 18400.9 LDB: =============== DONE WITH MIGRATION ================ 18400.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18401.3 LDB: Largest compute 3054 load 0.040666 is 13.5% of average load 0.301538 LDB: Average compute 0.010280 is 3.4% of average load 0.301538 LDB: TIME 18401.3 LOAD: AVG 0.301538 MAX 0.332274 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18401.3 LOAD: AVG 0.301538 MAX 0.332274 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18401.3 LOAD: AVG 0.301538 MAX 0.317934 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18401.3 LDB: =============== DONE WITH MIGRATION ================ 18401.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44635500 -272.279 -143.931 -56.3816 -143.931 -578.259 -78.0402 -56.3816 -78.0402 -685.224 GPRESSURE: 44635500 -281.937 -325.994 -207.928 -197.739 -488.223 -5.44028 -39.7987 7.13893 -680.661 PRESSAVG: 44635500 9.70267 2.12891 -16.1604 2.12891 -24.7354 -30.3436 -16.1604 -30.3436 -19.4269 GPRESSAVG: 44635500 9.80368 4.19016 -17.3235 -0.835602 -25.7061 -32.1444 -14.5398 -28.6589 -19.0576 TIMING: 44635500 CPU: 18402.4, 0.00849799/step Wall: 18402.4, 0.00849799/step, 12.6632 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44635500 1856.8317 10362.0609 6899.6568 91.0524 -67796.6452 -769.3093 0.0000 0.0000 21935.0076 -27421.3450 310.0226 -49356.3526 -27259.3476 308.5993 -511.9209 -483.6069 309856.5216 -11.4865 -11.6534 PRESSURE: 44636000 -699.989 251.396 -258.911 251.396 375.389 -202.67 -258.911 -202.67 159.769 GPRESSURE: 44636000 -444.166 178.803 -53.9334 202.953 283.553 -239.171 -279.59 -102.001 48.0428 PRESSAVG: 44636000 12.3815 -45.5115 -41.5133 -45.5115 -33.2301 -9.69248 -41.5133 -9.69248 24.9385 GPRESSAVG: 44636000 15.2618 -46.2844 -41.6143 -44.0784 -32.8734 -8.85582 -39.7416 -10.8084 24.653 TIMING: 44636000 CPU: 18406.6, 0.00845431/step Wall: 18406.6, 0.00845431/step, 12.5969 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44636000 1912.7951 10187.5364 6864.4534 83.0294 -67518.0707 -789.3218 0.0000 0.0000 22084.7961 -27174.7820 312.1396 -49259.5781 -26999.0889 310.6053 -54.9434 -37.5234 312397.5412 1.3633 2.3471 PRESSURE: 44636500 143.084 21.393 -21.858 21.393 -375.296 -151.473 -21.858 -151.473 -275.6 GPRESSURE: 44636500 200.014 -108.448 -93.6736 -21.8349 -241.512 -201.932 -24.7634 28.0411 -304.781 PRESSAVG: 44636500 38.7675 17.8751 -53.1502 17.8751 -41.2981 9.88584 -53.1502 9.88584 -6.03452 GPRESSAVG: 44636500 38.1229 19.7406 -53.3691 14.7391 -41.2449 9.43442 -55.2584 8.95166 -5.79051 TIMING: 44636500 CPU: 18410.8, 0.00844005/step Wall: 18410.8, 0.00844005/step, 12.5745 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44636500 1850.5962 10299.5148 6867.5694 85.9789 -67572.9241 -863.7265 0.0000 0.0000 21951.1268 -27381.8644 310.2504 -49332.9912 -27215.2459 309.7309 -169.2710 -115.4262 310277.2263 -2.8550 -2.9708 LDB: ============= START OF LOAD BALANCING ============== 18414.5 LDB: ============== END OF LOAD BALANCING =============== 18414.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18414.5 LDB: ============= START OF LOAD BALANCING ============== 18414.8 LDB: Largest compute 1532 load 0.042514 is 14.2% of average load 0.300245 LDB: Average compute 0.010278 is 3.4% of average load 0.300245 LDB: TIME 18414.8 LOAD: AVG 0.300245 MAX 0.328356 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18414.8 LOAD: AVG 0.300245 MAX 0.328356 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18414.8 LOAD: AVG 0.300245 MAX 0.316736 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18414.8 LDB: =============== DONE WITH MIGRATION ================ 18414.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44637000 -126.824 43.881 165.461 43.881 258.019 -26.5776 165.461 -26.5776 170.762 GPRESSURE: 44637000 -133.157 21.9933 205.81 175.285 317.824 -235.475 8.44535 157.167 119.917 PRESSAVG: 44637000 71.0977 -40.6258 -89.6633 -40.6258 -20.1265 -27.7943 -89.6633 -27.7943 -39.4513 GPRESSAVG: 44637000 71.1057 -40.7954 -90.305 -41.8934 -20.771 -29.064 -88.084 -28.5153 -38.6585 TIMING: 44637000 CPU: 18415.1, 0.00850851/step Wall: 18415.1, 0.00850851/step, 12.6753 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44637000 1881.4905 10284.4881 6913.0939 81.1422 -67592.6580 -729.7605 0.0000 0.0000 21955.3581 -27206.8459 310.3102 -49162.2039 -27038.1140 310.9735 100.6524 101.5282 310080.5882 3.8400 3.8921 PRESSURE: 44637500 88.8164 -92.916 21.8368 -92.916 11.3426 -398.547 21.8368 -398.547 533.226 GPRESSURE: 44637500 220.733 -50.5033 -15.7974 -181.515 -4.73471 -499.944 119.611 -278.638 452.271 PRESSAVG: 44637500 108.15 -47.4767 -32.7054 -47.4767 -62.0982 -29.5907 -32.7054 -29.5907 -29.3851 GPRESSAVG: 44637500 108.238 -46.5718 -32.6265 -46.1234 -62.0206 -29.8209 -32.4269 -30.879 -29.4807 TIMING: 44637500 CPU: 18419.3, 0.00849495/step Wall: 18419.3, 0.00849495/step, 12.6539 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44637500 1818.0200 10309.5766 6884.6329 83.1031 -67526.4299 -826.2104 0.0000 0.0000 22016.1490 -27241.1586 311.1694 -49257.3077 -27063.2532 310.3123 211.1282 222.7566 309900.6199 5.5556 5.5790 PRESSURE: 44638000 264.024 123.412 -231.434 123.412 140.961 -331.168 -231.434 -331.168 -13.3844 GPRESSURE: 44638000 224.673 151.921 -91.8247 143.784 194.593 -244.189 -98.5711 -327.985 -22.2514 PRESSAVG: 44638000 38.0084 -29.6661 -24.9201 -29.6661 -69.3702 -54.0846 -24.9201 -54.0846 -28.6359 GPRESSAVG: 44638000 37.3641 -31.2401 -24.8262 -29.894 -68.3507 -54.8645 -22.551 -52.6198 -28.7342 TIMING: 44638000 CPU: 18423.6, 0.00850845/step Wall: 18423.6, 0.00850845/step, 12.6729 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44638000 1924.1447 10481.7188 6879.7085 81.0315 -67652.6772 -682.1455 0.0000 0.0000 21930.8539 -27037.3654 309.9638 -48968.2193 -26873.2670 311.4467 130.5334 132.3384 311085.7305 -19.9992 -19.9070 LDB: ============= START OF LOAD BALANCING ============== 18428.1 LDB: ============== END OF LOAD BALANCING =============== 18428.1 LDB: =============== DONE WITH MIGRATION ================ 18428.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18428.4 LDB: Largest compute 304 load 0.040247 is 13.4% of average load 0.300795 LDB: Average compute 0.010260 is 3.4% of average load 0.300795 LDB: TIME 18428.4 LOAD: AVG 0.300795 MAX 0.321489 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18428.4 LOAD: AVG 0.300795 MAX 0.321489 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18428.4 LOAD: AVG 0.300795 MAX 0.31724 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18428.4 LDB: =============== DONE WITH MIGRATION ================ 18428.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44638500 144.942 108.878 -32.4939 108.878 200.041 -895.702 -32.4939 -895.702 17.4883 GPRESSURE: 44638500 79.3781 181.747 -0.000989774 120.868 227.787 -747.711 148.934 -732.786 80.1611 PRESSAVG: 44638500 -63.1707 77.3125 -10.2433 77.3125 22.0402 -72.1188 -10.2433 -72.1188 -19.0628 GPRESSAVG: 44638500 -62.6454 81.9284 -12.3502 74.0235 21.661 -70.9441 -10.3188 -71.0301 -19.1536 TIMING: 44638500 CPU: 18427.8, 0.00847469/step Wall: 18427.8, 0.00847469/step, 12.6214 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44638500 1871.3329 10273.5619 6909.3358 87.0036 -67313.1638 -885.3827 0.0000 0.0000 21932.2112 -27125.1011 309.9830 -49057.3124 -26958.3581 310.3017 120.8239 129.1087 311231.0782 -20.0644 -20.0460 PRESSURE: 44639000 43.0827 233.003 -275.726 233.003 -231.367 263.155 -275.726 263.155 151.314 GPRESSURE: 44639000 21.8696 128.05 -233.998 104.193 -120.012 338.259 -163.281 357.762 117.015 PRESSAVG: 44639000 31.5033 66.9252 -62.2126 66.9252 -90.3051 -29.7605 -62.2126 -29.7605 5.54973 GPRESSAVG: 44639000 32.5862 65.9586 -61.8931 66.9674 -90.4234 -29.1684 -61.2823 -29.0973 5.20545 TIMING: 44639000 CPU: 18432, 0.00843646/step Wall: 18432, 0.00843646/step, 12.5633 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44639000 1813.4217 10312.2570 6879.0415 71.5692 -68067.5455 -476.0699 0.0000 0.0000 22194.0620 -27273.2639 313.6839 -49467.3260 -27103.0218 310.5496 -12.3234 6.2909 310663.9654 -17.7507 -17.5439 PRESSURE: 44639500 491.495 220.146 -235.807 220.146 484.364 -134.006 -235.807 -134.006 46.4576 GPRESSURE: 44639500 550.48 270.325 -99.6428 130.562 470.402 15.8125 -236.611 -274.297 111.103 PRESSAVG: 44639500 -20.0795 47.9775 -32.4831 47.9775 39.2127 -26.986 -32.4831 -26.986 5.01647 GPRESSAVG: 44639500 -19.3733 48.0959 -31.6764 45.5629 39.8461 -27.0426 -33.2283 -26.8538 4.78633 TIMING: 44639500 CPU: 18436.2, 0.00843102/step Wall: 18436.2, 0.00843102/step, 12.554 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44639500 1836.8992 10293.8916 6855.5039 79.1220 -67847.3442 -688.4543 0.0000 0.0000 21858.2287 -27612.1531 308.9374 -49470.3818 -27434.8061 309.6577 340.7721 377.3285 310030.3906 8.0499 8.4197 LDB: ============= START OF LOAD BALANCING ============== 18441.6 LDB: ============== END OF LOAD BALANCING =============== 18441.6 LDB: =============== DONE WITH MIGRATION ================ 18441.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18441.9 LDB: Largest compute 1532 load 0.040586 is 13.5% of average load 0.301117 LDB: Average compute 0.010273 is 3.4% of average load 0.301117 LDB: TIME 18441.9 LOAD: AVG 0.301117 MAX 0.321255 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18441.9 LOAD: AVG 0.301117 MAX 0.321255 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18441.9 LOAD: AVG 0.301117 MAX 0.317449 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18441.9 LDB: =============== DONE WITH MIGRATION ================ 18441.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44640000 -295.301 -193.708 -154.368 -193.708 -110.151 163.798 -154.368 163.798 265.872 GPRESSURE: 44640000 -251.55 -13.2911 -252.965 -115.922 -149.067 121.227 -70.036 114.622 306.979 PRESSAVG: 44640000 14.7351 27.4361 -13.2205 27.4361 -35.3012 46.0166 -13.2205 46.0166 -47.0573 GPRESSAVG: 44640000 14.9216 27.7753 -12.8363 28.2518 -35.0957 45.8871 -13.9061 47.2121 -46.1476 TIMING: 44640000 CPU: 18440.5, 0.00848927/step Wall: 18440.5, 0.00848927/step, 12.6396 hours remaining, 3862.847656 MB of memory 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 1826.7519 10140.8971 6882.6313 88.4963 -67969.7373 -557.9584 0.0000 0.0000 22031.3362 -27557.5830 311.3840 -49588.9192 -27388.3895 308.7320 -46.5267 -31.2124 310406.3158 -22.5411 -22.1072 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44640000 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: 44640500 810.074 -134.499 18.6993 -134.499 99.5519 9.1019 18.6993 9.1019 -216.694 GPRESSURE: 44640500 817.379 -43.8849 97.8892 77.071 -55.6511 -110.597 99.0123 73.7003 -56.8989 PRESSAVG: 44640500 47.8806 40.2781 -5.14849 40.2781 -78.4713 21.0765 -5.14849 21.0765 -36.8225 GPRESSAVG: 44640500 46.1985 41.4984 -5.09489 41.6009 -79.9823 20.1404 -5.93614 23.0596 -33.9562 TIMING: 44640500 CPU: 18444.7, 0.00848007/step Wall: 18444.7, 0.00848007/step, 12.6247 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44640500 1853.0053 10348.5724 6917.9351 72.3868 -67782.2293 -700.9144 0.0000 0.0000 21801.7750 -27489.4691 308.1395 -49291.2440 -27311.3551 309.1877 230.9774 234.9429 310154.1738 -22.4710 -22.5800 PRESSURE: 44641000 36.8108 -91.2318 342.863 -91.2318 13.1635 150.776 342.863 150.776 -69.746 GPRESSURE: 44641000 203.739 -99.0149 355.991 -122.619 -215.779 47.076 378.007 57.2072 118.375 PRESSAVG: 44641000 4.04114 2.24753 18.4468 2.24753 28.8568 19.7205 18.4468 19.7205 -11.5684 GPRESSAVG: 44641000 3.51173 1.76121 19.4826 0.675964 27.7043 18.3913 18.8923 21.251 -12.1232 TIMING: 44641000 CPU: 18449, 0.00851935/step Wall: 18449, 0.00851935/step, 12.682 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44641000 1936.3886 10358.8763 6848.1742 75.3682 -67785.2810 -749.4680 0.0000 0.0000 21935.5585 -27380.3833 310.0303 -49315.9418 -27205.7987 309.6790 -6.5906 35.4451 309719.2787 7.1098 6.3643 PRESSURE: 44641500 -392.975 114.597 -218.539 114.597 170.919 242.099 -218.539 242.099 361.042 GPRESSURE: 44641500 -294.731 294.506 -294.12 29.1253 130.814 349.395 -200.156 68.0894 393.512 PRESSAVG: 44641500 21.6962 -51.547 1.87958 -51.547 -53.2984 -0.331756 1.87958 -0.331756 22.6291 GPRESSAVG: 44641500 21.4183 -50.5192 -0.385601 -50.4098 -53.3201 0.772476 5.26575 -1.5156 23.3454 TIMING: 44641500 CPU: 18453.2, 0.0084734/step Wall: 18453.2, 0.0084734/step, 12.6124 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44641500 1862.6725 10418.2348 6892.9054 82.3377 -67619.0464 -717.1312 0.0000 0.0000 21952.6765 -27127.3506 310.2723 -49080.0271 -26957.6740 310.2829 46.3286 76.5316 309809.4366 -2.9911 -2.8521 LDB: ============= START OF LOAD BALANCING ============== 18455.2 LDB: ============== END OF LOAD BALANCING =============== 18455.2 LDB: =============== DONE WITH MIGRATION ================ 18455.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18455.5 LDB: Largest compute 388 load 0.041664 is 13.8% of average load 0.301878 LDB: Average compute 0.010264 is 3.4% of average load 0.301878 LDB: TIME 18455.5 LOAD: AVG 0.301878 MAX 0.329799 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18455.5 LOAD: AVG 0.301878 MAX 0.329799 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18455.5 LOAD: AVG 0.301878 MAX 0.31819 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18455.5 LDB: =============== DONE WITH MIGRATION ================ 18455.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44642000 527.018 -286.828 -81.4915 -286.828 -236.707 133.147 -81.4915 133.147 6.03522 GPRESSURE: 44642000 560.186 -298.765 -181.842 -154.696 -165.803 164.257 -95.7188 260.48 -68.6223 PRESSAVG: 44642000 -35.8126 -12.349 35.9682 -12.349 -14.6921 -66.6466 35.9682 -66.6466 -30.0488 GPRESSAVG: 44642000 -36.5111 -11.8999 36.7383 -14.0331 -14.594 -67.0711 36.0897 -68.2364 -28.5733 TIMING: 44642000 CPU: 18457.5, 0.00853342/step Wall: 18457.5, 0.00853341/step, 12.7006 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44642000 1788.4753 10319.6617 6917.6902 90.3876 -67862.4960 -661.8736 0.0000 0.0000 22126.5181 -27281.6365 312.7293 -49408.1547 -27108.1143 310.1307 98.7823 108.5868 310806.0893 -26.8512 -26.5595 PRESSURE: 44642500 289.161 -514.475 19.6616 -514.475 543.912 493.587 19.6616 493.587 -392.759 GPRESSURE: 44642500 254.64 -609.862 6.13263 -365.542 610.164 319.724 233.679 492.073 -327.019 PRESSAVG: 44642500 -92.1116 -80.034 57.6428 -80.034 56.6718 33.9584 57.6428 33.9584 -56.013 GPRESSAVG: 44642500 -93.9515 -82.6084 57.6214 -78.7758 56.7477 34.4946 58.9163 32.4336 -56.1469 TIMING: 44642500 CPU: 18461.8, 0.00864855/step Wall: 18461.8, 0.00864855/step, 12.8707 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44642500 1839.8645 10362.9270 6864.0685 80.9764 -67681.6128 -549.7332 0.0000 0.0000 21937.2062 -27146.3035 310.0536 -49083.5097 -26970.0676 310.9584 146.7716 179.2618 311769.2998 -30.4843 -31.1169 PRESSURE: 44643000 222.03 -179.512 -279.155 -179.512 366.956 234.653 -279.155 234.653 -154.223 GPRESSURE: 44643000 197.675 -222.549 -146.828 -257.074 383.862 377.978 -271.625 209.923 -154.567 PRESSAVG: 44643000 2.54364 -16.9527 35.75 -16.9527 -9.49627 -2.57553 35.75 -2.57553 9.11889 GPRESSAVG: 44643000 2.49162 -17.1894 35.9442 -16.8571 -9.69332 -1.31204 33.2514 -0.377282 9.65291 TIMING: 44643000 CPU: 18466.1, 0.0085978/step Wall: 18466.1, 0.0085978/step, 12.794 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44643000 1866.0181 10374.4093 6894.4809 79.2397 -67648.6367 -631.4770 0.0000 0.0000 22140.2683 -26925.6974 312.9236 -49065.9657 -26752.4738 311.4673 144.9212 142.3235 311242.3698 0.7221 0.8171 LDB: ============= START OF LOAD BALANCING ============== 18468.9 LDB: ============== END OF LOAD BALANCING =============== 18468.9 LDB: =============== DONE WITH MIGRATION ================ 18468.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18469.3 LDB: Largest compute 1114 load 0.040919 is 13.6% of average load 0.301385 LDB: Average compute 0.010269 is 3.4% of average load 0.301385 LDB: TIME 18469.3 LOAD: AVG 0.301385 MAX 0.322534 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18469.3 LOAD: AVG 0.301385 MAX 0.322534 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18469.3 LOAD: AVG 0.301385 MAX 0.317627 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18469.3 LDB: =============== DONE WITH MIGRATION ================ 18469.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44643500 493.805 367.013 109.711 367.013 -571.788 -380.735 109.711 -380.735 376.627 GPRESSURE: 44643500 376.394 160.64 56.6211 275.485 -308.472 -449.615 68.7122 -182.749 273.977 PRESSAVG: 44643500 -64.4181 29.4141 -44.8915 29.4141 43.7519 -20.6925 -44.8915 -20.6925 21.5542 GPRESSAVG: 44643500 -64.8745 28.0605 -45.4651 29.9021 43.1008 -20.2668 -43.7971 -22.0109 19.8737 TIMING: 44643500 CPU: 18470.4, 0.00852634/step Wall: 18470.4, 0.00852634/step, 12.6865 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44643500 1859.3159 10363.2405 6932.4944 76.8745 -67645.5203 -706.2764 0.0000 0.0000 21922.0863 -27197.7852 309.8399 -49119.8715 -27018.7420 311.0499 99.5483 113.9665 309851.2604 0.2960 -0.6334 PRESSURE: 44644000 -404.517 29.767 125.492 29.767 177.383 17.1165 125.492 17.1165 134.77 GPRESSURE: 44644000 -301.005 172.95 94.7458 271.639 130.433 -149.588 11.8479 135.475 133.79 PRESSAVG: 44644000 -63.4659 -1.64439 15.5183 -1.64439 11.7427 -80.9049 15.5183 -80.9049 2.65575 GPRESSAVG: 44644000 -64.3133 -1.11169 14.5961 -0.15983 11.0665 -80.2286 12.7141 -81.9947 2.78028 TIMING: 44644000 CPU: 18474.6, 0.00855629/step Wall: 18474.6, 0.00855629/step, 12.7299 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44644000 1852.0561 10424.5421 6931.1631 83.2496 -67540.9064 -819.2011 0.0000 0.0000 22054.4021 -27014.6944 311.7100 -49069.0965 -26847.6493 310.6514 -30.7883 -12.2608 308675.1739 -16.3558 -16.8222 PRESSURE: 44644500 -282.866 -28.6977 499.091 -28.6977 -200.777 -19.1089 499.091 -19.1089 227.498 GPRESSURE: 44644500 -276.763 -27.4321 432.66 -32.6515 -126.874 -134.061 527.899 203.092 206.687 PRESSAVG: 44644500 15.9891 22.1706 -5.50976 22.1706 -31.2011 -34.2467 -5.50976 -34.2467 -0.611105 GPRESSAVG: 44644500 16.6691 20.7971 -6.75473 22.5363 -31.3531 -32.5091 -4.32087 -34.6595 1.18061 TIMING: 44644500 CPU: 18478.9, 0.00850731/step Wall: 18478.9, 0.0085073/step, 12.6558 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44644500 1852.2055 10393.0510 6869.9037 75.5761 -67669.1645 -741.9276 0.0000 0.0000 21978.5640 -27241.7917 310.6382 -49220.3557 -27076.5162 310.9699 -85.3816 -65.6499 309199.0342 -5.2743 -4.5011 LDB: ============= START OF LOAD BALANCING ============== 18482.6 LDB: ============== END OF LOAD BALANCING =============== 18482.6 LDB: =============== DONE WITH MIGRATION ================ 18482.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18482.9 LDB: Largest compute 2970 load 0.042159 is 14.0% of average load 0.301582 LDB: Average compute 0.010278 is 3.4% of average load 0.301582 LDB: TIME 18482.9 LOAD: AVG 0.301582 MAX 0.32677 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18482.9 LOAD: AVG 0.301582 MAX 0.32677 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18482.9 LOAD: AVG 0.301582 MAX 0.318161 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18482.9 LDB: =============== DONE WITH MIGRATION ================ 18482.9 Info: useSync: 1 useProxySync: 0 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 -147.816 -317.822 8.2054 -317.822 -597.203 -214.247 8.2054 -214.247 -128.307 GPRESSURE: 44645000 -81.1139 -151.156 -102.427 -346.62 -526.176 -364.033 134.59 -212.198 -159.06 PRESSAVG: 44645000 46.108 34.4886 -12.9101 34.4886 3.3057 -18.6382 -12.9101 -18.6382 12.7844 GPRESSAVG: 44645000 46.1601 37.7032 -12.7648 33.7111 4.17498 -17.5385 -14.6688 -18.7664 11.7074 TIMING: 44645000 CPU: 18483.2, 0.00854717/step Wall: 18483.2, 0.00854717/step, 12.7139 hours remaining, 3862.847656 MB of memory 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 1834.9358 10362.8674 6898.7262 80.7538 -67488.0938 -864.3995 0.0000 0.0000 21928.5055 -27246.7046 309.9307 -49175.2101 -27073.9135 310.4434 -291.1086 -255.4503 309693.4754 20.7327 20.6808 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44645000 PRESSURE: 44645500 112.161 -123.18 -97.6111 -123.18 -277.902 50.6682 -97.6111 50.6682 -706.55 GPRESSURE: 44645500 114.351 -138.167 -194.937 -101.899 -345.339 -28.1101 55.7243 294.164 -499.731 PRESSAVG: 44645500 35.7889 -16.0187 -68.956 -16.0187 -26.3148 -41.3443 -68.956 -41.3443 -38.4661 GPRESSAVG: 44645500 38.0516 -16.8052 -68.242 -14.7624 -25.341 -40.3821 -67.5244 -43.7037 -39.1579 TIMING: 44645500 CPU: 18487.5, 0.00857693/step Wall: 18487.5, 0.00857693/step, 12.757 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44645500 1873.6894 10313.7405 6908.4936 87.0823 -67684.0388 -717.8589 0.0000 0.0000 21850.1134 -27368.7787 308.8227 -49218.8920 -27199.5285 309.5756 -290.7635 -243.5729 309570.5068 -9.6640 -8.8158 PRESSURE: 44646000 -277.587 210.998 -52.5309 210.998 -519.091 11.9531 -52.5309 11.9531 -279.846 GPRESSURE: 44646000 -156.291 -27.7655 -151.615 315.157 -485.635 -96.7532 168.238 120.623 -390.789 PRESSAVG: 44646000 15.0606 -45.026 55.0902 -45.026 5.63402 -1.61273 55.0902 -1.61273 -15.453 GPRESSAVG: 44646000 17.6265 -45.7857 55.8876 -43.0807 3.79519 -2.94843 55.6385 -2.99056 -16.3734 TIMING: 44646000 CPU: 18491.7, 0.00849115/step Wall: 18491.7, 0.00849115/step, 12.6282 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44646000 1886.7953 10321.3427 6903.9526 86.8648 -67715.0806 -740.4428 0.0000 0.0000 21994.5775 -27261.9906 310.8645 -49256.5681 -27079.9328 309.8338 -358.8416 -344.2382 309230.1347 1.7472 1.6828 LDB: ============= START OF LOAD BALANCING ============== 18496.2 LDB: ============== END OF LOAD BALANCING =============== 18496.2 LDB: =============== DONE WITH MIGRATION ================ 18496.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18496.6 LDB: Largest compute 3237 load 0.041074 is 13.7% of average load 0.300018 LDB: Average compute 0.010260 is 3.4% of average load 0.300018 LDB: TIME 18496.6 LOAD: AVG 0.300018 MAX 0.324399 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18496.6 LOAD: AVG 0.300018 MAX 0.324399 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18496.6 LOAD: AVG 0.300018 MAX 0.316264 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18496.6 LDB: =============== DONE WITH MIGRATION ================ 18496.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44646500 424.192 283.165 -134.995 283.165 273.296 -305.226 -134.995 -305.226 120.77 GPRESSURE: 44646500 374.852 414.96 -3.74467 210.012 345.013 -222.987 -29.8412 -123.214 163.178 PRESSAVG: 44646500 21.1082 30.5715 -20.9395 30.5715 -42.1016 -7.80238 -20.9395 -7.80238 -8.79219 GPRESSAVG: 44646500 20.0027 33.492 -20.5247 30.2737 -41.7928 -9.54957 -20.7316 -4.73351 -8.18319 TIMING: 44646500 CPU: 18496, 0.00850658/step Wall: 18496, 0.00850658/step, 12.65 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44646500 1869.9093 10304.3888 6859.7569 88.5309 -67767.5433 -592.9969 0.0000 0.0000 21995.7748 -27242.1795 310.8814 -49237.9543 -27056.9704 310.0803 272.7527 294.3474 310731.6473 -9.9285 -9.9911 PRESSURE: 44647000 -468.708 -176.327 -120.505 -176.327 416.888 -540.191 -120.505 -540.191 262.217 GPRESSURE: 44647000 -299.675 -176.356 24.2566 26.0405 419.844 -445.834 -346.801 -344.641 170.88 PRESSAVG: 44647000 -25.5666 -18.1008 -14.0537 -18.1008 50.8676 32.2984 -14.0537 32.2984 -16.912 GPRESSAVG: 44647000 -27.2483 -18.6509 -15.179 -18.2424 50.2544 30.7695 -16.6751 30.0505 -15.7574 TIMING: 44647000 CPU: 18500.2, 0.00846828/step Wall: 18500.2, 0.00846828/step, 12.5919 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44647000 1848.3629 10427.8473 6875.4063 88.0406 -67752.7353 -828.2336 0.0000 0.0000 21951.9905 -27389.3212 310.2626 -49341.3117 -27209.4988 310.2319 70.1324 97.0164 310363.3297 2.7963 2.4162 PRESSURE: 44647500 -248.625 158.077 324.184 158.077 58.5866 -112.046 324.184 -112.046 241.156 GPRESSURE: 44647500 -259.677 28.2431 261.042 255.904 -64.6026 -188.015 226.998 -216.55 395.408 PRESSAVG: 44647500 -31.788 -0.9682 -29.9024 -0.9682 47.6346 -0.858866 -29.9024 -0.858866 17.8996 GPRESSAVG: 44647500 -30.3197 -0.84993 -27.4812 -2.77854 48.5499 -2.78327 -30.1422 -2.90315 16.2264 TIMING: 44647500 CPU: 18504.4, 0.00844829/step Wall: 18504.4, 0.00844829/step, 12.561 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44647500 1891.3687 10305.6364 6902.1870 74.8675 -67649.7751 -610.1711 0.0000 0.0000 21863.7199 -27222.1666 309.0150 -49085.8865 -27055.3613 310.6410 17.0390 23.7093 311214.0228 11.2487 11.4855 LDB: ============= START OF LOAD BALANCING ============== 18509.8 LDB: ============== END OF LOAD BALANCING =============== 18509.8 LDB: =============== DONE WITH MIGRATION ================ 18509.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18510.1 LDB: Largest compute 2970 load 0.040978 is 13.6% of average load 0.300256 LDB: Average compute 0.010266 is 3.4% of average load 0.300256 LDB: TIME 18510.1 LOAD: AVG 0.300256 MAX 0.325718 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18510.1 LOAD: AVG 0.300256 MAX 0.325718 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18510.1 LOAD: AVG 0.300256 MAX 0.316765 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18510.1 LDB: =============== DONE WITH MIGRATION ================ 18510.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44648000 343.123 -14.5589 -19.1929 -14.5589 -130.414 -301.792 -19.1929 -301.792 49.1988 GPRESSURE: 44648000 306.263 40.8018 -28.8517 67.8556 -172.239 -407.352 44.9948 -183.246 164.772 PRESSAVG: 44648000 -65.0474 25.0182 -47.7499 25.0182 124.405 -65.7993 -47.7499 -65.7993 -26.2612 GPRESSAVG: 44648000 -66.9874 26.5979 -47.1892 25.3736 121.205 -63.5415 -45.4071 -63.5626 -24.8186 TIMING: 44648000 CPU: 18508.7, 0.00850705/step Wall: 18508.7, 0.00850705/step, 12.6471 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44648000 1857.0275 10297.2680 6885.0260 93.4553 -67952.9900 -535.4441 0.0000 0.0000 21978.5132 -27377.1442 310.6374 -49355.6574 -27208.7257 309.7526 87.3023 99.5985 309801.5986 11.0320 9.7995 PRESSURE: 44648500 -344.551 63.0377 375.251 63.0377 134.19 366.964 375.251 366.964 -68.548 GPRESSURE: 44648500 -134.479 -45.98 397.169 110.168 8.30231 497.706 131.591 355.884 -59.77 PRESSAVG: 44648500 -52.503 -22.5655 -21.7434 -22.5655 10.9212 -33.5689 -21.7434 -33.5689 48.0161 GPRESSAVG: 44648500 -52.0507 -24.6043 -21.9233 -25.5237 11.5273 -33.9471 -22.9855 -33.1332 48.3875 TIMING: 44648500 CPU: 18512.9, 0.00849355/step Wall: 18512.9, 0.00849355/step, 12.6259 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44648500 1868.5007 10239.3208 6906.9188 79.5328 -67608.0887 -593.6016 0.0000 0.0000 21585.2076 -27522.2096 305.0786 -49107.4172 -27353.3229 308.5834 -92.9699 -61.9821 310090.8459 2.1448 2.6214 PRESSURE: 44649000 -361.089 18.3342 42.2036 18.3342 -356.225 -64.6779 42.2036 -64.6779 737.317 GPRESSURE: 44649000 -173.341 -49.3197 81.0517 126.383 -405.46 2.99916 -29.1758 122.229 595.129 PRESSAVG: 44649000 55.4414 -21.2045 6.82918 -21.2045 -41.8095 38.6705 6.82918 38.6705 11.9017 GPRESSAVG: 44649000 54.9061 -20.3862 5.20104 -22.9018 -40.5419 39.1002 6.22144 39.3486 11.878 TIMING: 44649000 CPU: 18517.2, 0.00847516/step Wall: 18517.2, 0.00847516/step, 12.5974 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44649000 1808.2570 10407.2631 6921.5365 77.0821 -67717.3882 -655.7452 0.0000 0.0000 21965.3952 -27193.5995 310.4520 -49158.9948 -27024.5669 309.1005 6.6676 5.4426 310250.2630 8.5112 8.7474 PRESSURE: 44649500 -96.6188 -278.501 -364.132 -278.501 -446.546 147.098 -364.132 147.098 -279.572 GPRESSURE: 44649500 -121.047 -288.327 -254.636 -270.007 -306.484 53.7985 -479.146 45.1585 -266.018 PRESSAVG: 44649500 0.511875 -14.9889 -76.8573 -14.9889 -0.488602 -69.5083 -76.8573 -69.5083 7.40798 GPRESSAVG: 44649500 1.03866 -17.2455 -75.6975 -13.2276 0.872554 -71.1993 -76.5116 -70.0443 6.02097 TIMING: 44649500 CPU: 18521.4, 0.00844953/step Wall: 18521.4, 0.00844953/step, 12.5581 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44649500 1884.9718 10326.0830 6883.1028 79.3812 -67733.4201 -786.9610 0.0000 0.0000 21900.4407 -27446.4017 309.5340 -49346.8424 -27270.6972 310.1814 -274.2454 -231.1829 310351.3668 2.4771 2.6441 LDB: ============= START OF LOAD BALANCING ============== 18523.4 LDB: ============== END OF LOAD BALANCING =============== 18523.4 LDB: =============== DONE WITH MIGRATION ================ 18523.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18523.7 LDB: Largest compute 130 load 0.042392 is 14.1% of average load 0.301708 LDB: Average compute 0.010277 is 3.4% of average load 0.301708 LDB: TIME 18523.7 LOAD: AVG 0.301708 MAX 0.332643 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18523.7 LOAD: AVG 0.301708 MAX 0.332643 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18523.7 LOAD: AVG 0.301708 MAX 0.318052 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18523.7 LDB: =============== DONE WITH MIGRATION ================ 18523.7 Info: useSync: 1 useProxySync: 0 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 -606.728 66.9699 250.402 66.9699 120.904 -92.9465 250.402 -92.9465 -131.484 GPRESSURE: 44650000 -391.889 67.5077 201.942 103.681 95.0272 -77.8168 69.6697 -55.2074 -264.005 PRESSAVG: 44650000 41.5449 -71.463 -37.0643 -71.463 29.3003 -13.6389 -37.0643 -13.6389 -11.4074 GPRESSAVG: 44650000 40.0045 -70.1858 -36.8888 -70.9232 28.6918 -14.0131 -37.6317 -14.3106 -12.6445 TIMING: 44650000 CPU: 18525.7, 0.0085399/step Wall: 18525.7, 0.0085399/step, 12.6912 hours remaining, 3862.847656 MB of memory 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 1880.1459 10336.6790 6892.4551 75.2925 -67581.6345 -801.8815 0.0000 0.0000 21778.5260 -27420.4174 307.8109 -49198.9434 -27242.6447 309.6196 -205.7693 -186.9557 310393.3577 19.8126 18.6839 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44650000 PRESSURE: 44650500 -386.173 -346.82 -255.871 -346.82 -452.902 11.0344 -255.871 11.0344 331.178 GPRESSURE: 44650500 -355.521 -226.174 -283.244 -289.926 -438.009 0.335867 -394.438 28.5974 343.095 PRESSAVG: 44650500 -1.70413 -65.475 33.1987 -65.475 -0.985318 -11.7423 33.1987 -11.7423 -23.7334 GPRESSAVG: 44650500 -0.0533483 -64.3175 36.1115 -65.0604 -1.12469 -11.3011 31.2428 -12.2799 -22.1481 TIMING: 44650500 CPU: 18529.9, 0.00844889/step Wall: 18529.9, 0.00844889/step, 12.5548 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44650500 1901.7754 10357.3164 6907.7159 89.5733 -67582.5647 -881.1863 0.0000 0.0000 22065.1691 -27142.2009 311.8622 -49207.3700 -26969.4602 310.3786 -169.2991 -150.1449 309838.3485 -8.8076 -7.7754 PRESSURE: 44651000 172.187 -190.164 441.732 -190.164 -219.08 -93.6878 441.732 -93.6878 -82.2849 GPRESSURE: 44651000 288.865 -205.527 511.699 -139.958 -87.0506 173.304 139.782 -238.195 -234.36 PRESSAVG: 44651000 30.4426 -13.1725 6.4463 -13.1725 -6.27386 24.7331 6.4463 24.7331 4.75426 GPRESSAVG: 44651000 30.3609 -13.9148 5.05585 -12.513 -7.25042 25.0903 4.65675 25.0466 6.04929 TIMING: 44651000 CPU: 18534.1, 0.00845314/step Wall: 18534.1, 0.00845314/step, 12.56 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44651000 1895.0296 10331.6564 6909.1269 91.0557 -67543.4152 -773.3165 0.0000 0.0000 22110.2418 -26979.6212 312.4993 -49089.8630 -26797.6865 311.3637 -43.0591 -10.8484 310345.0142 9.6410 9.7199 LDB: ============= START OF LOAD BALANCING ============== 18536.9 LDB: ============== END OF LOAD BALANCING =============== 18536.9 LDB: =============== DONE WITH MIGRATION ================ 18536.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18537.3 LDB: Largest compute 98 load 0.042543 is 14.1% of average load 0.300772 LDB: Average compute 0.010268 is 3.4% of average load 0.300772 LDB: TIME 18537.3 LOAD: AVG 0.300772 MAX 0.326556 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18537.3 LOAD: AVG 0.300772 MAX 0.326556 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18537.3 LOAD: AVG 0.300772 MAX 0.316998 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18537.3 LDB: =============== DONE WITH MIGRATION ================ 18537.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44651500 -262.408 358.461 105.343 358.461 -143.492 -104.88 105.343 -104.88 -507.017 GPRESSURE: 44651500 -222.326 334.969 -54.6902 413.844 -127.714 -172.942 136.002 67.2738 -504.975 PRESSAVG: 44651500 16.0413 -22.5016 -16.1329 -22.5016 75.1084 13.0081 -16.1329 13.0081 10.0674 GPRESSAVG: 44651500 15.0398 -21.302 -12.7985 -23.1569 75.4113 11.6609 -13.0621 12.4478 11.4955 TIMING: 44651500 CPU: 18538.4, 0.00851283/step Wall: 18538.4, 0.00851283/step, 12.6475 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44651500 1929.0828 10422.8841 6927.0158 84.1659 -67370.5604 -844.9588 0.0000 0.0000 21989.4638 -26862.9068 310.7922 -48852.3706 -26688.1341 311.6666 -304.3057 -285.0047 310002.7210 33.7390 33.9822 PRESSURE: 44652000 -26.1805 -190.038 75.7202 -190.038 -93.6601 -66.5696 75.7202 -66.5696 42.0044 GPRESSURE: 44652000 -170.62 -39.6939 -174.006 -68.5549 -22.6671 -387.524 112.082 91.6126 144.803 PRESSAVG: 44652000 -23.3826 -18.65 -41.1797 -18.65 9.73105 70.9617 -41.1797 70.9617 26.6759 GPRESSAVG: 44652000 -24.4998 -16.1904 -40.4053 -17.7835 8.82802 73.0492 -41.9299 71.4691 25.9155 TIMING: 44652000 CPU: 18542.6, 0.00847108/step Wall: 18542.6, 0.00847109/step, 12.5843 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44652000 1837.4177 10325.1329 6888.7067 80.0227 -67587.2921 -674.8153 0.0000 0.0000 22031.9473 -27098.8802 311.3927 -49130.8274 -26919.5167 311.0181 -25.9454 -16.1610 311267.9242 4.3414 3.4146 PRESSURE: 44652500 -144.056 -388.976 -401.831 -388.976 53.6076 -127.691 -401.831 -127.691 -402.048 GPRESSURE: 44652500 -197.487 -115.463 -220.145 -302.486 166.049 -116.967 -368.743 -154 -332.429 PRESSAVG: 44652500 -94.5681 14.7883 -52.0165 14.7883 51.79 -12.5229 -52.0165 -12.5229 -32.0479 GPRESSAVG: 44652500 -94.0815 13.9034 -53.6745 14.7096 51.7684 -10.4278 -53.2638 -13.5441 -31.7453 TIMING: 44652500 CPU: 18546.8, 0.00843041/step Wall: 18546.8, 0.00843041/step, 12.5227 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44652500 1868.9885 10354.9209 6912.4600 88.6087 -67770.0208 -550.0682 0.0000 0.0000 21937.4046 -27157.7062 310.0564 -49095.1108 -26990.3630 310.9631 -164.1656 -121.2893 311551.0081 -24.9420 -24.6861 LDB: ============= START OF LOAD BALANCING ============== 18550.5 LDB: ============== END OF LOAD BALANCING =============== 18550.5 LDB: =============== DONE WITH MIGRATION ================ 18550.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18550.8 LDB: Largest compute 130 load 0.045294 is 15.1% of average load 0.300165 LDB: Average compute 0.010240 is 3.4% of average load 0.300165 LDB: TIME 18550.8 LOAD: AVG 0.300165 MAX 0.325504 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18550.8 LOAD: AVG 0.300165 MAX 0.325504 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18550.8 LOAD: AVG 0.300165 MAX 0.316555 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18550.8 LDB: =============== DONE WITH MIGRATION ================ 18550.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44653000 91.9576 415.008 -75.3596 415.008 -310.56 186.335 -75.3596 186.335 150.687 GPRESSURE: 44653000 -90.1341 228.664 185.909 87.2914 -165.279 62.3339 99.9195 226.119 165.531 PRESSAVG: 44653000 -8.1521 -0.971741 0.524809 -0.971741 23.6458 41.9372 0.524809 41.9372 20.3312 GPRESSAVG: 44653000 -9.01994 -2.67532 0.184064 0.183292 24.7635 41.7594 1.13209 41.196 20.243 TIMING: 44653000 CPU: 18551.1, 0.00851128/step Wall: 18551.1, 0.00851128/step, 12.6416 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44653000 1919.0106 10456.6467 6886.8594 91.3383 -67895.4802 -457.4795 0.0000 0.0000 21881.4044 -27117.7002 309.2649 -48999.1046 -26950.8246 309.3627 -22.6382 -29.9607 311566.6116 11.9416 11.9955 PRESSURE: 44653500 -577.745 -86.6874 -299.533 -86.6874 48.9154 182.089 -299.533 182.089 -364.932 GPRESSURE: 44653500 -546.197 -98.6343 -103.143 151.902 118.626 271.538 -323.198 298.485 -384.33 PRESSAVG: 44653500 31.7393 -58.279 18.3501 -58.279 7.82987 -31.6072 18.3501 -31.6072 12.4507 GPRESSAVG: 44653500 30.9378 -59.0395 17.3317 -57.9002 9.41343 -31.568 15.5076 -32.8859 12.1633 TIMING: 44653500 CPU: 18555.3, 0.00842854/step Wall: 18555.3, 0.00842854/step, 12.5175 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44653500 1905.0041 10592.1868 6894.3456 69.9501 -67526.6177 -912.3755 0.0000 0.0000 22015.5249 -26961.9817 311.1606 -48977.5066 -26789.1241 311.7365 -297.9205 -270.6339 310354.2593 17.3400 17.5048 PRESSURE: 44654000 80.1439 -74.4721 84.3856 -74.4721 84.511 -110.909 84.3856 -110.909 -39.1599 GPRESSURE: 44654000 249.856 187.431 177.068 -139.613 -78.7931 99.1055 133.649 89.9323 -22.582 PRESSAVG: 44654000 3.44243 -39.9908 42.2032 -39.9908 40.1575 29.105 42.2032 29.105 5.29861 GPRESSAVG: 44654000 3.66439 -42.5135 40.7768 -37.9565 38.7409 28.6081 44.1555 28.9519 7.09141 TIMING: 44654000 CPU: 18559.5, 0.00846506/step Wall: 18559.5, 0.00846506/step, 12.5706 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44654000 1848.0815 10421.8923 6862.8270 83.7256 -67798.6451 -567.7395 0.0000 0.0000 21902.5676 -27247.2906 309.5641 -49149.8582 -27064.8305 310.8973 41.8317 49.4936 311385.6479 16.2995 16.4989 LDB: ============= START OF LOAD BALANCING ============== 18564 LDB: ============== END OF LOAD BALANCING =============== 18564 LDB: =============== DONE WITH MIGRATION ================ 18564 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18564.4 LDB: Largest compute 3195 load 0.042550 is 14.2% of average load 0.300158 LDB: Average compute 0.010207 is 3.4% of average load 0.300158 LDB: TIME 18564.4 LOAD: AVG 0.300158 MAX 0.322334 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18564.4 LOAD: AVG 0.300158 MAX 0.322334 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18564.4 LOAD: AVG 0.300158 MAX 0.316457 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18564.4 LDB: =============== DONE WITH MIGRATION ================ 18564.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44654500 481.947 21.1526 598.856 21.1526 373.345 266.058 598.856 266.058 341.61 GPRESSURE: 44654500 382.881 8.16108 435.825 -119.591 397.209 281.279 371.666 495.064 329.531 PRESSAVG: 44654500 -32.5121 29.5428 -9.96377 29.5428 12.0154 4.45598 -9.96377 4.45598 -25.4418 GPRESSAVG: 44654500 -33.4175 30.0509 -6.58705 29.411 12.4971 5.31255 -10.0406 3.91562 -25.9074 TIMING: 44654500 CPU: 18563.8, 0.0084804/step Wall: 18563.8, 0.0084804/step, 12.5922 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44654500 1907.7872 10352.3637 6884.5700 80.6988 -67977.1615 -595.1962 0.0000 0.0000 22211.3125 -27135.6255 313.9278 -49346.9381 -26958.3108 310.6995 398.9673 369.8738 310494.5301 -15.3128 -15.6093 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: 44655000 165.319 -57.3592 14.1989 -57.3592 319.853 -308.139 14.1989 -308.139 -327.872 GPRESSURE: 44655000 164.108 47.1802 47.4443 -78.1 411.849 -190.384 -68.3484 -297.173 -365.424 PRESSAVG: 44655000 23.6456 -46.1912 43.8908 -46.1912 60.6648 11.6869 43.8908 11.6869 -2.36021 GPRESSAVG: 44655000 24.4856 -47.0051 44.4304 -44.9564 62.6946 11.273 45.2825 10.1114 -2.27573 TIMING: 44655000 CPU: 18568, 0.00841776/step Wall: 18568, 0.00841776/step, 12.498 hours remaining, 3862.847656 MB of memory 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 1850.7937 10415.1468 6965.5555 84.0053 -67824.1820 -498.0374 0.0000 0.0000 21780.8582 -27225.8601 307.8439 -49006.7183 -27057.2337 310.9930 52.4331 70.1778 310968.2266 27.3167 28.3015 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44655000 PRESSURE: 44655500 -375.067 -51.7473 346.324 -51.7473 -151.332 -95.2522 346.324 -95.2522 -78.8569 GPRESSURE: 44655500 -375.69 -3.04361 443.343 40.9243 23.8893 1.99161 -5.49933 -17.1643 -182.863 PRESSAVG: 44655500 0.447405 11.998 77.442 11.998 12.695 40.7942 77.442 40.7942 17.5096 GPRESSAVG: 44655500 -0.121387 12.3171 79.7502 12.3974 10.8904 39.5557 78.0284 41.414 17.4384 TIMING: 44655500 CPU: 18572.2, 0.00843124/step Wall: 18572.2, 0.00843124/step, 12.5169 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44655500 1876.7411 10318.5025 6962.7924 84.5677 -67867.0092 -484.2080 0.0000 0.0000 21812.3830 -27296.2306 308.2894 -49108.6136 -27132.7111 310.4541 -201.7520 -178.2215 311463.7106 10.2173 9.4024 LDB: ============= START OF LOAD BALANCING ============== 18577.5 LDB: ============== END OF LOAD BALANCING =============== 18577.5 LDB: =============== DONE WITH MIGRATION ================ 18577.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18577.9 LDB: Largest compute 130 load 0.042075 is 14.0% of average load 0.300571 LDB: Average compute 0.010227 is 3.4% of average load 0.300571 LDB: TIME 18577.9 LOAD: AVG 0.300571 MAX 0.325031 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18577.9 LOAD: AVG 0.300571 MAX 0.325031 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18577.9 LOAD: AVG 0.300571 MAX 0.316822 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18577.9 LDB: =============== DONE WITH MIGRATION ================ 18577.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44656000 197.903 -373.064 47.5728 -373.064 -82.5021 180.405 47.5728 180.405 -202.69 GPRESSURE: 44656000 238.986 -451.485 55.4922 -470.893 -181.553 137.167 -1.07727 164.512 -64.4988 PRESSAVG: 44656000 -106.702 -15.7183 12.8165 -15.7183 61.8996 -23.7218 12.8165 -23.7218 8.16392 GPRESSAVG: 44656000 -106.4 -18.2692 12.3771 -15.1934 61.986 -22.8713 14.4929 -22.9531 8.7209 TIMING: 44656000 CPU: 18576.4, 0.00848825/step Wall: 18576.4, 0.00848825/step, 12.6003 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44656000 1850.9800 10246.5157 6936.1709 80.7184 -67814.1853 -538.7231 0.0000 0.0000 21906.3654 -27332.1580 309.6177 -49238.5234 -27165.4887 309.3491 -29.0964 -2.3552 311666.0518 -12.2129 -11.8976 PRESSURE: 44656500 -400.23 80.827 126.541 80.827 387.725 -231.977 126.541 -231.977 -340.94 GPRESSURE: 44656500 -256.306 180.057 58.8907 52.8911 226.366 -302.62 258.835 -353.807 -278.482 PRESSAVG: 44656500 -29.5921 15.9517 5.24768 15.9517 57.4088 -16.3232 5.24768 -16.3232 5.34795 GPRESSAVG: 44656500 -29.0311 15.872 4.77648 14.4341 56.2106 -16.4025 4.76218 -16.7308 6.34318 TIMING: 44656500 CPU: 18580.6, 0.00838154/step Wall: 18580.6, 0.00838154/step, 12.4408 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44656500 1859.6475 10274.3780 6881.6492 85.9111 -67737.3429 -574.7710 0.0000 0.0000 21969.4100 -27241.1180 310.5088 -49210.5281 -27066.1990 310.3127 -117.8151 -102.8074 312198.6062 11.0549 11.1742 PRESSURE: 44657000 -660.215 409.966 79.084 409.966 -28.0631 72.184 79.084 72.184 271.428 GPRESSURE: 44657000 -558.846 297.149 41.2592 253.413 52.1535 16.8267 15.0977 116.565 165.049 PRESSAVG: 44657000 -27.6827 -21.8507 9.10879 -21.8507 -12.947 -31.0993 9.10879 -31.0993 -15.681 GPRESSAVG: 44657000 -25.3251 -21.5618 10.4581 -23.8934 -12.5592 -31.0546 7.10345 -31.8955 -15.6443 TIMING: 44657000 CPU: 18584.8, 0.00845515/step Wall: 18584.8, 0.00845515/step, 12.5489 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44657000 1903.1585 10390.3439 6890.1471 85.3105 -67870.7993 -642.9361 0.0000 0.0000 22141.7877 -27102.9878 312.9451 -49244.7754 -26923.3226 310.1578 -138.9501 -113.8809 310939.1030 -18.7703 -17.8429 PRESSURE: 44657500 -707.562 -231.892 -309.714 -231.892 -260.305 328.35 -309.714 328.35 -237.943 GPRESSURE: 44657500 -894.325 -191.687 -302.433 -241.358 -158.938 254.737 -196.047 320.96 -167.99 PRESSAVG: 44657500 18.1406 53.6724 31.8437 53.6724 -26.87 34.9185 31.8437 34.9185 -22.4376 GPRESSAVG: 44657500 17.6996 53.4179 32.1088 55.9435 -26.6447 38.8659 32.3583 35.7026 -23.3838 TIMING: 44657500 CPU: 18589.1, 0.00842514/step Wall: 18589.1, 0.00842514/step, 12.5031 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44657500 1934.5927 10434.0570 6900.5761 83.5874 -67621.8470 -721.0230 0.0000 0.0000 21914.0089 -27076.0480 309.7258 -48990.0569 -26900.0047 310.5608 -401.9370 -407.0841 312580.8078 -10.3890 -10.7763 LDB: ============= START OF LOAD BALANCING ============== 18591 LDB: ============== END OF LOAD BALANCING =============== 18591 LDB: =============== DONE WITH MIGRATION ================ 18591 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18591.4 LDB: Largest compute 98 load 0.043217 is 14.5% of average load 0.298743 LDB: Average compute 0.010207 is 3.4% of average load 0.298743 LDB: TIME 18591.4 LOAD: AVG 0.298743 MAX 0.319757 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18591.4 LOAD: AVG 0.298743 MAX 0.319757 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18591.4 LOAD: AVG 0.298743 MAX 0.315094 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18591.4 LDB: =============== DONE WITH MIGRATION ================ 18591.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44658000 -274.443 392.149 82.9083 392.149 37.1368 193.37 82.9083 193.37 101.379 GPRESSURE: 44658000 -208.544 504.802 74.0517 334.119 -91.2281 104.462 139.108 216.662 145.446 PRESSAVG: 44658000 27.362 41.68 95.9592 41.68 22.5781 97.9868 95.9592 97.9868 24.6612 GPRESSAVG: 44658000 29.5228 43.3506 97.3787 40.0211 22.3081 98.1027 96.1349 97.3997 25.2958 TIMING: 44658000 CPU: 18593.3, 0.00843057/step Wall: 18593.3, 0.00843057/step, 12.51 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44658000 1865.3475 10379.9663 6882.1778 84.7827 -67777.3126 -559.7029 0.0000 0.0000 21939.4626 -27185.2786 310.0855 -49124.7412 -27007.3771 310.9586 -45.3089 -51.4422 311408.9184 24.8671 25.7089 PRESSURE: 44658500 -146.274 91.754 297.66 91.754 -532.329 -90.1164 297.66 -90.1164 -379.254 GPRESSURE: 44658500 -195.569 287.127 108.348 148.296 -451.037 -78.2026 265.335 -195.901 -355.475 PRESSAVG: 44658500 -4.88899 -37.7819 -53.2417 -37.7819 6.22164 13.4992 -53.2417 13.4992 -19.9049 GPRESSAVG: 44658500 -5.26299 -39.6153 -52.7155 -36.0559 8.11286 12.5898 -53.3828 13.9581 -20.2438 TIMING: 44658500 CPU: 18597.5, 0.00845606/step Wall: 18597.5, 0.00845606/step, 12.5467 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44658500 1884.7609 10321.9642 6893.3276 84.0593 -67438.0686 -743.5285 0.0000 0.0000 21907.7544 -27089.7306 309.6374 -48997.4850 -26916.6206 309.5746 -352.6191 -334.0269 313014.8866 -6.1907 -5.7980 PRESSURE: 44659000 188.517 23.9278 106.171 23.9278 175.874 -38.2326 106.171 -38.2326 242.65 GPRESSURE: 44659000 243.102 24.7858 241.844 107.936 157.335 67.2197 153.662 -158.69 241.055 PRESSAVG: 44659000 46.7034 4.40641 -32.7327 4.40641 -1.62243 8.25824 -32.7327 8.25824 -26.4258 GPRESSAVG: 44659000 46.6173 2.79952 -31.26 4.8112 -2.26386 8.5986 -34.3863 8.39152 -26.0643 TIMING: 44659000 CPU: 18601.7, 0.0084162/step Wall: 18601.7, 0.0084162/step, 12.4864 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44659000 1859.1512 10329.4338 6921.8099 90.7488 -67575.4409 -646.8248 0.0000 0.0000 22095.8586 -26925.2634 312.2960 -49021.1221 -26755.5730 311.2409 202.3473 213.8302 311150.9898 6.2184 6.0964 LDB: ============= START OF LOAD BALANCING ============== 18604.5 LDB: ============== END OF LOAD BALANCING =============== 18604.5 LDB: =============== DONE WITH MIGRATION ================ 18604.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18604.8 LDB: Largest compute 3192 load 0.042683 is 14.3% of average load 0.298640 LDB: Average compute 0.010184 is 3.4% of average load 0.298640 LDB: TIME 18604.9 LOAD: AVG 0.29864 MAX 0.322746 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18604.9 LOAD: AVG 0.29864 MAX 0.322746 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18604.9 LOAD: AVG 0.29864 MAX 0.314948 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18604.9 LDB: =============== DONE WITH MIGRATION ================ 18604.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44659500 140.876 -309.095 195.185 -309.095 82.1639 40.2941 195.185 40.2941 -302.54 GPRESSURE: 44659500 246.78 -145.181 370.771 -266.92 37.1933 12.625 141.113 53.9844 -308.118 PRESSAVG: 44659500 37.6423 -23.9569 3.45813 -23.9569 6.45146 -45.2344 3.45813 -45.2344 -40.4003 GPRESSAVG: 44659500 39.3314 -22.1302 5.20081 -25.6325 5.3345 -45.7292 3.3658 -47.349 -40.5758 TIMING: 44659500 CPU: 18605.9, 0.00845759/step Wall: 18605.9, 0.00845759/step, 12.5466 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44659500 1870.8116 10369.9293 6874.3891 83.7895 -67507.9646 -709.6195 0.0000 0.0000 21852.3353 -27166.3294 308.8541 -49018.6647 -27000.2363 310.5834 -26.5000 -8.0483 311187.5594 1.2312 1.3634 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 -458.343 -391.266 392.522 -391.266 -817.211 -32.0234 392.522 -32.0234 -814.587 GPRESSURE: 44660000 -474.223 -125 358.385 -399.147 -638.699 128.23 268.715 -80.4711 -910.468 PRESSAVG: 44660000 -14.436 -24.2497 -25.491 -24.2497 -31.1233 -35.7066 -25.491 -35.7066 -28.1879 GPRESSAVG: 44660000 -14.4506 -25.2343 -25.5447 -21.0715 -27.912 -36.6953 -24.9684 -33.4742 -28.4293 TIMING: 44660000 CPU: 18610.1, 0.00842027/step Wall: 18610.1, 0.00842027/step, 12.4901 hours remaining, 3862.847656 MB of memory 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 1915.1739 10270.1655 6871.0829 82.0679 -67670.5201 -732.4040 0.0000 0.0000 22054.2772 -27210.1566 311.7083 -49264.4339 -27037.3508 309.8759 -696.7138 -674.4632 311725.6097 -24.5824 -23.5973 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44660000 PRESSURE: 44660500 604.981 -258.386 -25.4468 -258.386 598.713 -164.733 -25.4468 -164.733 323.05 GPRESSURE: 44660500 634.783 -246.783 -25.3486 -228.383 525.532 -227.658 -350.829 -94.371 395.414 PRESSAVG: 44660500 2.57314 -34.7238 62.9371 -34.7238 28.3087 37.4917 62.9371 37.4917 -18.2483 GPRESSAVG: 44660500 1.88891 -33.8738 62.6217 -37.509 27.396 38.6609 62.0938 36.0714 -17.9785 TIMING: 44660500 CPU: 18614.3, 0.00839794/step Wall: 18614.3, 0.00839794/step, 12.4558 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44660500 1808.1961 10457.8430 6934.7108 81.4498 -67632.9170 -636.0296 0.0000 0.0000 22022.7898 -26963.9573 311.2632 -48986.7470 -26794.8611 310.9580 508.9148 518.5762 310690.3237 4.2112 3.7688 LDB: ============= START OF LOAD BALANCING ============== 18618 LDB: ============== END OF LOAD BALANCING =============== 18618 LDB: =============== DONE WITH MIGRATION ================ 18618 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18618.3 LDB: Largest compute 130 load 0.042819 is 14.2% of average load 0.300679 LDB: Average compute 0.010256 is 3.4% of average load 0.300679 LDB: TIME 18618.3 LOAD: AVG 0.300679 MAX 0.326861 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18618.3 LOAD: AVG 0.300679 MAX 0.326861 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18618.3 LOAD: AVG 0.300679 MAX 0.317209 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18618.3 LDB: =============== DONE WITH MIGRATION ================ 18618.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44661000 141.83 185.437 266.046 185.437 53.8003 -301.617 266.046 -301.617 328.748 GPRESSURE: 44661000 35.9791 133.759 -109.272 138.375 184.067 -347.392 217.544 -396.965 363.397 PRESSAVG: 44661000 32.2856 4.34087 18.5806 4.34087 -34.2413 -34.4216 18.5806 -34.4216 2.25474 GPRESSAVG: 44661000 32.9786 4.21902 19.0391 5.93679 -34.2131 -35.1473 18.0478 -30.0194 1.60274 TIMING: 44661000 CPU: 18618.6, 0.00848723/step Wall: 18618.6, 0.00848723/step, 12.587 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44661000 1902.9232 10382.7883 6961.5088 83.8324 -67694.2985 -669.2952 0.0000 0.0000 21896.2234 -27136.3176 309.4744 -49032.5410 -26964.0219 311.6614 174.7928 194.4811 309989.0359 0.0997 0.1228 PRESSURE: 44661500 224.761 -41.7361 12.0842 -41.7361 -205.276 288.195 12.0842 288.195 307.628 GPRESSURE: 44661500 138.259 -100.407 4.13253 58.9496 -42.9373 262.081 -90.4845 97.0553 294.453 PRESSAVG: 44661500 -42.8614 -71.188 4.21311 -71.188 71.2614 21.2356 4.21311 21.2356 25.0103 GPRESSAVG: 44661500 -41.2085 -74.0096 6.39584 -72.2636 72.1555 21.1636 4.44713 21.3667 24.6812 TIMING: 44661500 CPU: 18622.8, 0.00843266/step Wall: 18622.8, 0.00843265/step, 12.5049 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44661500 1849.2795 10321.5854 6901.7076 90.1421 -67771.4681 -592.5659 0.0000 0.0000 22078.5452 -27122.7741 312.0513 -49201.3193 -26956.3625 310.5660 109.0381 129.9249 310168.5882 17.8034 18.5427 PRESSURE: 44662000 270.266 294.838 -129.331 294.838 -420.219 -224.683 -129.331 -224.683 -19.7521 GPRESSURE: 44662000 162.769 201.844 -98.4258 278.585 -205.707 -263.522 -73.7638 -148.962 -49.8234 PRESSAVG: 44662000 -32.2361 -34.6407 -18.9246 -34.6407 0.979182 -76.6526 -18.9246 -76.6526 9.37467 GPRESSAVG: 44662000 -32.7346 -34.4291 -20.2905 -33.9141 3.33252 -75.5971 -17.8626 -76.8608 8.85614 TIMING: 44662000 CPU: 18627, 0.0084333/step Wall: 18627, 0.0084333/step, 12.5047 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44662000 1842.0750 10314.2757 6912.5645 83.1310 -67694.4034 -588.8992 0.0000 0.0000 21954.6712 -27176.5851 310.3005 -49131.2563 -26997.9024 310.4848 -56.5684 -30.9204 310568.1738 -7.2941 -6.8487 LDB: ============= START OF LOAD BALANCING ============== 18631.5 LDB: ============== END OF LOAD BALANCING =============== 18631.5 LDB: =============== DONE WITH MIGRATION ================ 18631.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18631.9 LDB: Largest compute 140 load 0.043311 is 14.4% of average load 0.299998 LDB: Average compute 0.010250 is 3.4% of average load 0.299998 LDB: TIME 18631.9 LOAD: AVG 0.299998 MAX 0.326723 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18631.9 LOAD: AVG 0.299998 MAX 0.326723 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18631.9 LOAD: AVG 0.299998 MAX 0.316354 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18631.9 LDB: =============== DONE WITH MIGRATION ================ 18631.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44662500 34.0333 9.00574 241.7 9.00574 -322.206 -50.5372 241.7 -50.5372 174.646 GPRESSURE: 44662500 105.603 -204.899 228.717 -71.7127 -223.851 5.26525 118.623 88.0256 63.9331 PRESSAVG: 44662500 13.2416 -58.5991 22.3726 -58.5991 -34.6323 -22.9381 22.3726 -22.9381 10.6293 GPRESSAVG: 44662500 13.764 -58.9813 21.1619 -59.2034 -34.6411 -20.569 21.4332 -23.5623 10.8071 TIMING: 44662500 CPU: 18631.2, 0.00845717/step Wall: 18631.2, 0.00845717/step, 12.5389 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44662500 1868.0525 10366.7980 6886.4807 83.4227 -67844.0548 -623.6059 0.0000 0.0000 21978.0107 -27284.8961 310.6303 -49262.9068 -27107.0802 310.4199 -37.8423 -18.1048 311129.8363 -3.5871 -3.3567 PRESSURE: 44663000 -178.589 -9.97557 44.2421 -9.97557 -658.425 -225.032 44.2421 -225.032 -53.5653 GPRESSURE: 44663000 -215.48 -58.0006 34.2526 263.366 -669.911 -47.883 5.30167 -290.225 49.0092 PRESSAVG: 44663000 36.5187 -43.4642 -4.42976 -43.4642 -40.1372 -66.872 -4.42976 -66.872 -3.24802 GPRESSAVG: 44663000 35.7277 -41.8673 -5.13027 -41.6737 -38.7538 -69.5217 -2.17635 -67.3642 -0.555749 TIMING: 44663000 CPU: 18635.5, 0.0084487/step Wall: 18635.5, 0.0084487/step, 12.5252 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44663000 1893.7327 10293.9346 6931.5759 75.8930 -67757.1947 -800.6033 0.0000 0.0000 21840.1555 -27522.5063 308.6819 -49362.6618 -27354.6203 309.5866 -296.8598 -278.7940 310885.8827 -2.2888 -1.1939 PRESSURE: 44663500 -223.845 -97.7457 120.018 -97.7457 -662.621 -41.1178 120.018 -41.1178 301.033 GPRESSURE: 44663500 -307.728 -3.02767 110.154 -166.484 -636.474 -29.2549 -25.4151 111.993 376.914 PRESSAVG: 44663500 45.4295 -77.6454 -9.85701 -77.6454 -54.5515 -36.1648 -9.85701 -36.1648 17.7032 GPRESSAVG: 44663500 45.6084 -75.5873 -9.15957 -77.9195 -54.0426 -37.3479 -12.5109 -38.7142 16.7166 TIMING: 44663500 CPU: 18639.7, 0.0084158/step Wall: 18639.7, 0.0084158/step, 12.4753 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44663500 1868.7942 10302.5091 6905.4384 94.3056 -67721.2350 -709.9931 0.0000 0.0000 21696.9426 -27563.2381 306.6578 -49260.1808 -27385.6544 308.7575 -195.1443 -189.0962 311032.0834 2.8604 2.7608 LDB: ============= START OF LOAD BALANCING ============== 18645 LDB: ============== END OF LOAD BALANCING =============== 18645 LDB: =============== DONE WITH MIGRATION ================ 18645 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18645.4 LDB: Largest compute 145 load 0.044050 is 14.6% of average load 0.300724 LDB: Average compute 0.010258 is 3.4% of average load 0.300724 LDB: TIME 18645.4 LOAD: AVG 0.300724 MAX 0.333907 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18645.4 LOAD: AVG 0.300724 MAX 0.333907 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18645.4 LOAD: AVG 0.300724 MAX 0.316891 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18645.4 LDB: =============== DONE WITH MIGRATION ================ 18645.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44664000 -162.253 -80.6694 -342.378 -80.6694 -194.717 -197.648 -342.378 -197.648 -861.259 GPRESSURE: 44664000 -384.824 -46.2287 -332.719 -114.498 -57.1112 -200.963 -330.483 -266.928 -763.407 PRESSAVG: 44664000 44.4386 -94.17 2.9612 -94.17 -12.0522 27.0047 2.9612 27.0047 14.236 GPRESSAVG: 44664000 46.8804 -91.4116 2.0235 -93.1897 -12.2621 27.0324 3.02867 28.4138 13.5969 TIMING: 44664000 CPU: 18643.9, 0.00848942/step Wall: 18643.9, 0.00848942/step, 12.5832 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44664000 1892.6601 10311.6342 6875.7488 90.9130 -68066.3890 -630.9695 0.0000 0.0000 21914.5339 -27611.8685 309.7332 -49526.4024 -27440.3433 308.3015 -406.0762 -401.7806 310194.6675 15.5408 16.0717 PRESSURE: 44664500 164.179 29.7863 -109.552 29.7863 10.8618 -260.573 -109.552 -260.573 -87.5286 GPRESSURE: 44664500 73.0678 28.1196 -112.838 211.266 43.3202 -274.66 86.8137 -104.546 92.2267 PRESSAVG: 44664500 61.5547 -58.6097 -51.736 -58.6097 -104.489 -4.64725 -51.736 -4.64725 12.7009 GPRESSAVG: 44664500 61.9067 -58.057 -50.3544 -55.5647 -105.258 -4.76863 -51.1792 -5.92487 13.8031 TIMING: 44664500 CPU: 18648.1, 0.00841249/step Wall: 18648.1, 0.00841249/step, 12.468 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44664500 1923.2868 10417.5240 6889.6385 79.8756 -67854.5471 -569.2842 0.0000 0.0000 21982.5096 -27130.9970 310.6939 -49113.5066 -26966.4198 309.4614 29.1706 69.5382 310160.2776 -10.0778 -9.8495 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 -636.824 -71.8238 -326.97 -71.8238 -874.848 -254.493 -326.97 -254.493 -457.485 GPRESSURE: 44665000 -512.258 51.019 -336.897 65.1467 -829.138 -428.285 -327.262 -149.012 -531.414 PRESSAVG: 44665000 32.6564 -23.6446 16.5086 -23.6446 3.02108 64.9394 16.5086 64.9394 26.039 GPRESSAVG: 44665000 32.0492 -22.6506 16.4582 -24.4025 4.65496 66.839 15.9562 63.5812 26.7049 TIMING: 44665000 CPU: 18652.4, 0.00851155/step Wall: 18652.4, 0.00851155/step, 12.6136 hours remaining, 3862.847656 MB of memory 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 1875.2597 10416.7577 6864.4023 94.3622 -67825.9250 -615.9847 0.0000 0.0000 21823.8656 -27367.2621 308.4517 -49191.1277 -27196.5190 309.6628 -656.3856 -624.2698 310076.2738 20.5722 21.1364 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44665000 PRESSURE: 44665500 106.64 -59.2451 18.1046 -59.2451 337.615 96.5298 18.1046 96.5298 39.822 GPRESSURE: 44665500 270.223 -27.5639 -30.4992 98.4757 353.877 155.345 224.136 -12.3248 -43.2343 PRESSAVG: 44665500 -9.67431 11.8248 -12.343 11.8248 19.8162 -4.48702 -12.343 -4.48702 -45.1801 GPRESSAVG: 44665500 -10.3196 9.59851 -13.2776 13.081 19.2032 -4.66802 -13.6667 -3.73032 -43.7864 TIMING: 44665500 CPU: 18656.6, 0.00846349/step Wall: 18656.6, 0.00846349/step, 12.5412 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44665500 1878.4423 10280.7456 6880.1476 85.2615 -67775.6991 -610.0563 0.0000 0.0000 22116.2091 -27144.9492 312.5836 -49261.1583 -26969.1807 310.4923 161.3591 193.6222 310193.2934 -11.6794 -11.6343 LDB: ============= START OF LOAD BALANCING ============== 18658.6 LDB: ============== END OF LOAD BALANCING =============== 18658.6 LDB: =============== DONE WITH MIGRATION ================ 18658.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18658.9 LDB: Largest compute 3258 load 0.044441 is 14.8% of average load 0.300729 LDB: Average compute 0.010277 is 3.4% of average load 0.300729 LDB: TIME 18658.9 LOAD: AVG 0.300729 MAX 0.326401 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18658.9 LOAD: AVG 0.300729 MAX 0.326401 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18658.9 LOAD: AVG 0.300729 MAX 0.31723 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18658.9 LDB: =============== DONE WITH MIGRATION ================ 18658.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44666000 -13.138 -5.45086 262.512 -5.45086 -713.91 -337.491 262.512 -337.491 -236.054 GPRESSURE: 44666000 -48.4507 -91.9708 345.833 21.0012 -652.801 -271.269 99.4364 -190.093 -157.015 PRESSAVG: 44666000 53.6882 41.732 -25.4724 41.732 -55.48 27.1347 -25.4724 27.1347 9.38284 GPRESSAVG: 44666000 52.8979 43.041 -25.7883 38.902 -53.64 29.0412 -25.742 26.8217 8.12088 TIMING: 44666000 CPU: 18660.9, 0.00847067/step Wall: 18660.9, 0.00847067/step, 12.5507 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44666000 1884.7573 10427.5450 6941.0769 82.0472 -67992.5179 -569.3007 0.0000 0.0000 21880.6973 -27345.6948 309.2549 -49226.3921 -27176.8406 309.7167 -321.0338 -286.0889 310133.9642 2.5304 2.4596 PRESSURE: 44666500 12.2253 -180.077 211.953 -180.077 721.555 -74.8343 211.953 -74.8343 696.369 GPRESSURE: 44666500 350.785 -268.665 276.211 -167.779 534.532 -138.996 86.8299 11.0116 571.183 PRESSAVG: 44666500 35.5006 21.3336 -22.6354 21.3336 -37.3665 0.378521 -22.6354 0.378521 8.04896 GPRESSAVG: 44666500 36.9321 20.0848 -21.3454 21.1059 -39.7184 0.566176 -23.2174 -0.544995 7.9861 TIMING: 44666500 CPU: 18665.1, 0.00842381/step Wall: 18665.1, 0.00842381/step, 12.4801 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44666500 1851.9872 10296.1872 6904.3691 93.2487 -67542.9899 -683.0189 0.0000 0.0000 22170.4948 -26909.7218 313.3509 -49080.2166 -26733.1320 309.8250 476.7162 485.5003 310323.7015 2.0610 1.7333 PRESSURE: 44667000 -452.593 -96.6392 75.6007 -96.6392 -396.625 59.926 75.6007 59.9261 -93.9053 GPRESSURE: 44667000 -398.632 67.6776 187.016 -68.5568 -333.466 133.508 -149.474 -233.916 -130.892 PRESSAVG: 44667000 -33.7661 -10.1337 -2.8408 -10.1337 -43.3449 18.6129 -2.8408 18.6129 -31.522 GPRESSAVG: 44667000 -34.7303 -9.54901 -1.64985 -7.18263 -41.2702 19.6935 -3.10928 21.5744 -31.7306 TIMING: 44667000 CPU: 18669.3, 0.00842234/step Wall: 18669.3, 0.00842234/step, 12.4768 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44667000 1872.1038 10354.5252 6946.0578 88.7906 -67727.5492 -788.3476 0.0000 0.0000 22129.2588 -27125.1606 312.7680 -49254.4194 -26951.3416 311.6056 -314.3744 -287.6634 309148.4588 -36.2110 -35.9104 LDB: ============= START OF LOAD BALANCING ============== 18672.1 LDB: ============== END OF LOAD BALANCING =============== 18672.1 LDB: =============== DONE WITH MIGRATION ================ 18672.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18672.4 LDB: Largest compute 2939 load 0.040906 is 13.6% of average load 0.301600 LDB: Average compute 0.010276 is 3.4% of average load 0.301600 LDB: TIME 18672.4 LOAD: AVG 0.3016 MAX 0.32498 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18672.4 LOAD: AVG 0.3016 MAX 0.32498 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18672.4 LOAD: AVG 0.3016 MAX 0.317947 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18672.4 LDB: =============== DONE WITH MIGRATION ================ 18672.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44667500 -250.697 75.2489 419.658 75.2489 387.409 -121.013 419.658 -121.013 -25.0933 GPRESSURE: 44667500 -219.023 -4.7746 255.729 42.8193 490.281 -83.743 381.823 -280.146 -24.9015 PRESSAVG: 44667500 38.9016 -22.8361 -3.82528 -22.8361 -36.9668 76.7282 -3.82528 76.7282 11.8508 GPRESSAVG: 44667500 39.0634 -21.0563 -4.57573 -23.1496 -38.7568 78.5075 -4.43363 75.9301 12.2242 TIMING: 44667500 CPU: 18673.5, 0.00848012/step Wall: 18673.5, 0.00848012/step, 12.5612 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44667500 1839.5369 10403.4270 6901.7656 77.2235 -67869.0669 -628.6894 0.0000 0.0000 21727.7097 -27548.0937 307.0927 -49275.8034 -27375.3462 309.4052 37.2062 82.1189 309252.5060 4.5952 4.1769 PRESSURE: 44668000 153.334 252.999 -8.79395 252.999 -237.317 -524.01 -8.79395 -524.01 578.01 GPRESSURE: 44668000 298.754 288.868 5.33695 210.442 -210.333 -267.715 32.6313 -350.518 494.595 PRESSAVG: 44668000 38.6063 -26.0976 -19.9299 -26.0976 -1.01028 -36.6103 -19.9299 -36.6103 -8.39741 GPRESSAVG: 44668000 38.6292 -26.9955 -19.429 -25.7684 -1.80709 -37.5303 -20.0805 -35.3007 -9.7608 TIMING: 44668000 CPU: 18677.7, 0.00844952/step Wall: 18677.7, 0.00844952/step, 12.5147 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44668000 1858.0424 10343.3757 6905.3523 95.6937 -67977.4756 -518.7960 0.0000 0.0000 21811.3405 -27482.4671 308.2747 -49293.8076 -27312.2175 309.3223 164.6757 194.3385 309499.6018 9.7329 9.0204 PRESSURE: 44668500 -487.049 -368.036 257.338 -368.036 -489.689 -76.2855 257.338 -76.2855 142.799 GPRESSURE: 44668500 -233.288 -259.954 132.743 -172.663 -403.281 -107.472 285.634 26.4518 -164.4 PRESSAVG: 44668500 45.3268 10.5459 14.2199 10.5459 -2.75682 21.3701 14.2199 21.3701 -3.4652 GPRESSAVG: 44668500 45.9071 11.8676 14.7228 10.5118 -3.288 24.4309 12.7833 20.2309 -4.63723 TIMING: 44668500 CPU: 18682, 0.00846082/step Wall: 18682, 0.00846082/step, 12.5302 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44668500 1920.2167 10367.3774 6902.7157 79.9224 -67439.6910 -1008.3212 0.0000 0.0000 21852.3899 -27325.3903 308.8549 -49177.7801 -27154.2057 309.3448 -277.9797 -266.9897 310820.0114 13.0349 12.6606 LDB: ============= START OF LOAD BALANCING ============== 18685.6 LDB: ============== END OF LOAD BALANCING =============== 18685.6 LDB: =============== DONE WITH MIGRATION ================ 18685.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18686 LDB: Largest compute 3195 load 0.042131 is 14.0% of average load 0.301645 LDB: Average compute 0.010293 is 3.4% of average load 0.301645 LDB: TIME 18686 LOAD: AVG 0.301645 MAX 0.32263 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18686 LOAD: AVG 0.301645 MAX 0.32263 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18686 LOAD: AVG 0.301645 MAX 0.318142 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18686 LDB: =============== DONE WITH MIGRATION ================ 18686 Info: useSync: 1 useProxySync: 0 PRESSURE: 44669000 -284.93 492.529 -0.509809 492.529 -283.008 -9.67016 -0.509809 -9.67016 -185.212 GPRESSURE: 44669000 -309.808 413.199 -77.0766 377.879 -116.003 32.664 -146.85 -72.3191 -283.575 PRESSAVG: 44669000 -8.82163 -13.5589 8.06014 -13.5589 -75.1619 21.3315 8.06014 21.3315 -14.304 GPRESSAVG: 44669000 -9.69273 -13.4704 10.9979 -13.9198 -75.4179 20.8815 9.76798 21.7368 -13.6905 TIMING: 44669000 CPU: 18686.2, 0.00847048/step Wall: 18686.2, 0.00847048/step, 12.5434 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44669000 1920.7188 10285.4243 6857.8674 79.2755 -67700.3355 -788.1281 0.0000 0.0000 22044.7866 -27300.3910 311.5741 -49345.1776 -27126.8017 310.2954 -251.0499 -236.4620 310170.3293 -32.7625 -32.9337 PRESSURE: 44669500 73.8463 -224.915 -87.145 -224.915 -451.527 19.4401 -87.145 19.4401 -374.058 GPRESSURE: 44669500 -44.2338 -37.2168 -151.647 -140.741 -339.967 -33.8136 -54.1592 245.19 -304.366 PRESSAVG: 44669500 16.9073 11.55 44.2061 11.55 -61.7439 8.52894 44.2061 8.52894 13.1784 GPRESSAVG: 44669500 17.0424 9.59613 42.8731 9.88983 -60.123 6.79975 45.5153 6.67235 14.3682 TIMING: 44669500 CPU: 18690.4, 0.00842648/step Wall: 18690.4, 0.00842648/step, 12.477 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44669500 1898.0127 10187.1382 6903.9933 84.5525 -67582.4446 -772.1390 0.0000 0.0000 22012.0281 -27268.8589 311.1111 -49280.8870 -27091.3625 309.6548 -250.5796 -229.5223 312230.8895 -10.5527 -9.5708 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: 44670000 -98.6486 -88.7718 323.804 -88.7718 -427.109 343.421 323.804 343.421 -279.804 GPRESSURE: 44670000 -69.4884 113.467 297.53 -25.809 -275.452 277.9 491.528 397.861 -341.666 PRESSAVG: 44670000 45.7187 -18.5992 8.17393 -18.5992 -56.098 -21.5297 8.17393 -21.5297 20.2779 GPRESSAVG: 44670000 47.0078 -16.6427 9.41101 -19.0389 -58.0131 -22.697 5.37131 -20.5637 19.0103 TIMING: 44670000 CPU: 18694.6, 0.00844028/step Wall: 18694.6, 0.00844028/step, 12.4963 hours remaining, 3862.847656 MB of memory 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 1885.2786 10256.6164 6855.9809 83.4243 -67658.0810 -672.7747 0.0000 0.0000 22070.2175 -27179.3381 311.9336 -49249.5555 -27010.9731 310.1130 -268.5206 -228.8688 310565.4869 3.2995 2.6683 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44670000 LDB: ============= START OF LOAD BALANCING ============== 18699.1 LDB: ============== END OF LOAD BALANCING =============== 18699.1 LDB: =============== DONE WITH MIGRATION ================ 18699.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18699.5 LDB: Largest compute 140 load 0.041670 is 13.8% of average load 0.301375 LDB: Average compute 0.010284 is 3.4% of average load 0.301375 LDB: TIME 18699.5 LOAD: AVG 0.301375 MAX 0.323888 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18699.5 LOAD: AVG 0.301375 MAX 0.323888 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18699.5 LOAD: AVG 0.301375 MAX 0.317265 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18699.5 LDB: =============== DONE WITH MIGRATION ================ 18699.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44670500 -568.688 -395.575 -19.9733 -395.575 -224.761 -392.978 -19.9733 -392.978 -342.292 GPRESSURE: 44670500 -566.535 -247.232 -62.3023 -513.253 -212.719 -510.345 -47.4051 -287.096 -299.452 PRESSAVG: 44670500 7.407 -12.6304 27.4881 -12.6304 3.98338 -25.2233 27.4881 -25.2233 0.706911 GPRESSAVG: 44670500 7.90345 -14.0519 25.2951 -11.0478 6.0078 -23.736 30.0348 -25.606 0.179232 TIMING: 44670500 CPU: 18698.9, 0.00846769/step Wall: 18698.9, 0.00846769/step, 12.5357 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44670500 1866.5657 10292.8638 6883.4203 80.4006 -67828.5701 -741.4856 0.0000 0.0000 21727.7849 -27719.0205 307.0937 -49446.8054 -27543.1752 308.5426 -378.5803 -359.5687 309336.1984 4.0324 4.6968 PRESSURE: 44671000 447.136 -292.955 -6.59254 -292.955 253.427 -105.74 -6.59254 -105.74 -686.637 GPRESSURE: 44671000 385.322 -307.527 77.4814 -274.234 372.056 -141.886 -25.0205 -93.9479 -702.555 PRESSAVG: 44671000 -61.919 -49.2051 -50.5016 -49.2051 22.816 -70.5485 -50.5016 -70.5485 -14.1485 GPRESSAVG: 44671000 -63.1638 -48.6518 -48.745 -50.7994 20.49 -70.208 -48.824 -70.2244 -13.4962 TIMING: 44671000 CPU: 18703.1, 0.00844435/step Wall: 18703.1, 0.00844435/step, 12.5 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44671000 1832.1831 10287.1321 6889.0668 85.3885 -67842.2787 -661.4145 0.0000 0.0000 21909.0023 -27500.9204 309.6550 -49409.9227 -27313.9260 308.2835 4.6418 18.2743 310499.5399 -17.7505 -18.7233 PRESSURE: 44671500 -62.6781 223.336 208.592 223.336 178.333 68.2336 208.592 68.2336 -25.2215 GPRESSURE: 44671500 88.3895 57.1432 54.3586 154.373 88.1976 80.1205 150.82 319.133 51.4125 PRESSAVG: 44671500 -53.8442 -22.2625 -19.4814 -22.2625 40.2005 32.9276 -19.4814 32.9276 -0.969331 GPRESSAVG: 44671500 -54.1092 -22.4255 -18.2153 -20.0802 40.2508 35.5357 -19.0177 34.0106 -2.02558 TIMING: 44671500 CPU: 18707.3, 0.00846219/step Wall: 18707.3, 0.00846219/step, 12.5252 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44671500 1852.2819 10355.9903 6857.1687 98.0062 -67567.4798 -654.7853 0.0000 0.0000 21777.1647 -27281.6534 307.7916 -49058.8181 -27114.3011 309.5524 30.1444 75.9998 310445.0480 -4.8710 -5.2947 LDB: ============= START OF LOAD BALANCING ============== 18712.7 LDB: ============== END OF LOAD BALANCING =============== 18712.7 LDB: =============== DONE WITH MIGRATION ================ 18712.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18713 LDB: Largest compute 1532 load 0.042295 is 14.0% of average load 0.301543 LDB: Average compute 0.010263 is 3.4% of average load 0.301543 LDB: TIME 18713 LOAD: AVG 0.301543 MAX 0.327645 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18713 LOAD: AVG 0.301543 MAX 0.327645 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18713 LOAD: AVG 0.301543 MAX 0.317776 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18713 LDB: =============== DONE WITH MIGRATION ================ 18713 Info: useSync: 1 useProxySync: 0 PRESSURE: 44672000 251.974 44.031 338.578 44.031 133.006 -40.4812 338.578 -40.4812 -525.317 GPRESSURE: 44672000 267.173 122.54 376.048 98.8736 11.9757 -64.3493 212.063 -101.866 -396.689 PRESSAVG: 44672000 30.2137 -13.0815 13.4567 -13.0815 -45.4196 -32.6679 13.4567 -32.6679 8.26641 GPRESSAVG: 44672000 28.1588 -12.5578 14.6853 -14.7142 -46.2438 -33.9585 13.025 -32.701 8.95529 TIMING: 44672000 CPU: 18711.6, 0.0084629/step Wall: 18711.6, 0.0084629/step, 12.5251 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44672000 1878.0169 10367.6687 6895.6539 86.3098 -67594.4476 -831.5711 0.0000 0.0000 21808.5147 -27389.8547 308.2347 -49198.3695 -27217.1146 309.3139 -46.7792 -39.1803 310636.5012 -2.3132 -3.0432 PRESSURE: 44672500 754.318 3.87849 467.947 3.87849 425.396 416.891 467.947 416.891 -243.135 GPRESSURE: 44672500 603.755 -8.38687 571.49 0.853746 666.992 177.693 467.572 205.241 -254.311 PRESSAVG: 44672500 42.9476 -21.8739 61.3939 -21.8739 -65.2272 -1.51693 61.3939 -1.51693 -8.69779 GPRESSAVG: 44672500 44.2081 -19.5363 60.449 -21.4323 -65.5927 -1.52994 61.3791 -3.48048 -9.40366 TIMING: 44672500 CPU: 18715.8, 0.00844074/step Wall: 18715.8, 0.00844075/step, 12.4911 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44672500 1876.6279 10254.0120 6884.7465 91.7870 -67710.3987 -639.1155 0.0000 0.0000 22078.0315 -27164.3093 312.0440 -49242.3408 -26988.4566 309.4864 312.1933 338.8117 309866.7506 -10.3258 -10.2628 PRESSURE: 44673000 8.19182 -329.568 -143.736 -329.568 -412.191 337.389 -143.736 337.389 3.09487 GPRESSURE: 44673000 61.4334 -271.837 -162.171 -243.488 -354.078 428.037 -122.227 227.552 3.25286 PRESSAVG: 44673000 -15.5329 -15.9903 41.8085 -15.9903 -10.9681 20.6202 41.8085 20.6202 13.3915 GPRESSAVG: 44673000 -15.2592 -15.7678 39.645 -15.0002 -11.7831 22.0276 43.2505 20.82 13.4495 TIMING: 44673000 CPU: 18720, 0.00844074/step Wall: 18720, 0.00844074/step, 12.4899 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44673000 1809.3452 10243.8304 6872.5768 78.2407 -67601.0537 -626.3186 0.0000 0.0000 22016.3725 -27207.0067 311.1725 -49223.3792 -27039.6250 310.1201 -133.6347 -96.4639 311756.5389 -4.3698 -4.5309 PRESSURE: 44673500 -421.435 -339.126 427.799 -339.126 -47.8251 -137.236 427.799 -137.236 219.212 GPRESSURE: 44673500 -229.054 -313.056 442.68 -283.244 -67.3836 -77.9786 344.089 -192.994 52.7973 PRESSAVG: 44673500 8.59759 -12.3113 21.328 -12.3113 -12.6883 -19.496 21.328 -19.496 -10.2423 GPRESSAVG: 44673500 7.96049 -11.3667 20.2861 -14.4263 -12.6217 -19.2314 22.4157 -21.235 -9.82381 TIMING: 44673500 CPU: 18724.2, 0.0084199/step Wall: 18724.2, 0.0084199/step, 12.4579 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44673500 1826.8077 10364.6628 6906.1059 84.2058 -67608.0721 -630.6027 0.0000 0.0000 21933.4826 -27123.4099 310.0010 -49056.8925 -26951.7838 311.3745 -83.3492 -81.2136 311391.8086 -4.7777 -4.8283 LDB: ============= START OF LOAD BALANCING ============== 18726.2 LDB: ============== END OF LOAD BALANCING =============== 18726.2 LDB: =============== DONE WITH MIGRATION ================ 18726.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18726.5 LDB: Largest compute 2961 load 0.042485 is 14.1% of average load 0.300681 LDB: Average compute 0.010243 is 3.4% of average load 0.300681 LDB: TIME 18726.5 LOAD: AVG 0.300681 MAX 0.326152 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18726.5 LOAD: AVG 0.300681 MAX 0.326152 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18726.5 LOAD: AVG 0.300681 MAX 0.316856 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18726.5 LDB: =============== DONE WITH MIGRATION ================ 18726.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44674000 19.7219 -55.784 -393.686 -55.784 52.7791 -206.333 -393.686 -206.333 -368.943 GPRESSURE: 44674000 159.363 -167.863 -427.373 -96.6097 -63.491 -282.513 -193.792 -240.46 -309.981 PRESSAVG: 44674000 18.9343 7.79643 14.7639 7.79643 30.6904 -56.5122 14.7639 -56.5122 -5.28641 GPRESSAVG: 44674000 20.6134 5.64154 14.1725 8.9108 31.7614 -55.8365 17.0499 -58.6307 -5.81829 TIMING: 44674000 CPU: 18728.4, 0.00847753/step Wall: 18728.4, 0.00847753/step, 12.542 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44674000 1870.3502 10256.6034 6950.8794 79.2837 -67457.7794 -799.6867 0.0000 0.0000 21872.6690 -27227.6804 309.1415 -49100.3494 -27067.6708 310.2045 -98.8141 -71.3697 311024.8889 14.7794 15.5188 PRESSURE: 44674500 457.287 -87.6099 -390.907 -87.6099 163.709 -100.974 -390.907 -100.974 426.503 GPRESSURE: 44674500 338.058 70.2193 -399.113 -160.771 323.997 -99.5071 -242.202 -67.2596 445.085 PRESSAVG: 44674500 -4.71857 -0.840991 50.4189 -0.840991 21.8647 -53.7701 50.4189 -53.7701 10.7821 GPRESSAVG: 44674500 -4.75017 -0.329309 51.0106 -1.69227 22.2892 -52.9189 51.3304 -50.8522 9.65458 TIMING: 44674500 CPU: 18732.7, 0.00844304/step Wall: 18732.7, 0.00844304/step, 12.4898 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44674500 1870.7036 10383.7923 6851.7089 81.1525 -67621.8115 -573.2746 0.0000 0.0000 21840.3167 -27167.4120 308.6842 -49007.7287 -26989.0283 310.0828 349.1664 369.0468 310701.7502 9.3094 9.0645 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: 44675000 218.543 -11.4716 85.6843 -11.4716 -267.531 -18.1169 85.6843 -18.1169 219.479 GPRESSURE: 44675000 284.365 -145.177 -101.903 43.2686 -191.03 19.1218 46.5231 133.369 142.57 PRESSAVG: 44675000 46.4631 24.7799 5.7968 24.7799 -5.74419 9.09506 5.7968 9.09506 3.20084 GPRESSAVG: 44675000 46.9762 27.4597 4.22364 22.4839 -5.6981 9.91475 6.00162 9.03614 2.00247 TIMING: 44675000 CPU: 18736.9, 0.00854392/step Wall: 18736.9, 0.00854393/step, 12.6379 hours remaining, 3862.847656 MB of memory 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 1899.8079 10277.1677 6849.4082 87.6739 -67734.6569 -657.0433 0.0000 0.0000 22107.9012 -27169.7413 312.4662 -49277.6425 -27001.9678 310.8296 56.8303 78.6352 310611.5603 14.6399 14.4269 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44675000 LDB: ============= START OF LOAD BALANCING ============== 18739.8 LDB: ============== END OF LOAD BALANCING =============== 18739.8 LDB: =============== DONE WITH MIGRATION ================ 18739.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18740.1 LDB: Largest compute 130 load 0.042220 is 14.0% of average load 0.300800 LDB: Average compute 0.010291 is 3.4% of average load 0.300800 LDB: TIME 18740.1 LOAD: AVG 0.3008 MAX 0.330395 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18740.1 LOAD: AVG 0.3008 MAX 0.330395 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18740.1 LOAD: AVG 0.3008 MAX 0.317146 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18740.1 LDB: =============== DONE WITH MIGRATION ================ 18740.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44675500 -438.277 -164.826 652.349 -164.826 -52.8577 -2.06286 652.349 -2.06286 -439.552 GPRESSURE: 44675500 -446.931 -74.5451 482.868 64.9133 -55.2642 -152.296 764.67 95.621 -394.176 PRESSAVG: 44675500 23.9559 -31.9223 75.7771 -31.9223 39.8805 -15.8884 75.7771 -15.8884 0.574797 GPRESSAVG: 44675500 21.5803 -32.2447 77.3476 -30.3415 39.0569 -16.0003 75.1996 -16.8838 1.77631 TIMING: 44675500 CPU: 18741.2, 0.00853512/step Wall: 18741.2, 0.00853511/step, 12.6237 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44675500 1874.1856 10441.0576 6899.1597 93.4278 -67382.5414 -839.8701 0.0000 0.0000 21826.2057 -27088.3751 308.4848 -48914.5807 -26917.7090 310.8237 -310.2289 -298.7902 309450.6150 21.4704 20.8045 PRESSURE: 44676000 62.8002 43.4825 -172.323 43.4825 -17.1647 157.139 -172.323 157.139 -295.1 GPRESSURE: 44676000 -67.516 22.869 -283.496 153.948 165.607 129.628 -208.738 -140.81 -301.155 PRESSAVG: 44676000 -13.4527 -1.91012 66.7486 -1.91012 13.0057 -61.8021 66.7486 -61.8021 19.3579 GPRESSAVG: 44676000 -15.3378 -2.45245 67.5308 -1.50611 13.5696 -64.7748 68.5568 -62.4713 18.2727 TIMING: 44676000 CPU: 18745.5, 0.00849493/step Wall: 18745.5, 0.00849493/step, 12.5631 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44676000 1885.0752 10481.1349 6886.9018 82.7800 -67663.8249 -780.4264 0.0000 0.0000 21951.7580 -27156.6015 310.2593 -49108.3594 -26982.6817 311.0418 -83.1550 -67.6881 311177.1529 6.3037 5.5015 PRESSURE: 44676500 316.603 98.1424 269.201 98.1424 279.245 54.1218 269.201 54.1218 21.4588 GPRESSURE: 44676500 289.221 277.116 -149.129 -62.2799 318.377 19.4927 281.814 18.9242 64.4339 PRESSAVG: 44676500 29.8191 26.8766 93.1469 26.8766 -15.8929 2.1186 93.1469 2.1186 11.9112 GPRESSAVG: 44676500 29.1323 30.1309 92.8586 25.4067 -13.9613 3.53703 92.952 3.03187 12.4286 TIMING: 44676500 CPU: 18749.7, 0.00844269/step Wall: 18749.7, 0.00844269/step, 12.4846 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44676500 1872.9739 10421.1317 6901.5441 78.0479 -67662.0260 -714.4872 0.0000 0.0000 21926.6389 -27176.1767 309.9043 -49102.8156 -27009.6549 311.0324 205.7688 224.0107 309511.0313 8.6125 9.1999 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 ============== 18753.7 LDB: Largest compute 145 load 0.042152 is 14.0% of average load 0.301492 LDB: Average compute 0.010258 is 3.4% of average load 0.301492 LDB: TIME 18753.7 LOAD: AVG 0.301492 MAX 0.326281 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18753.7 LOAD: AVG 0.301492 MAX 0.326281 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18753.7 LOAD: AVG 0.301492 MAX 0.317885 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18753.7 LDB: =============== DONE WITH MIGRATION ================ 18753.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44677000 507.143 194.673 389.751 194.673 -59.0018 173.389 389.751 173.389 26.0085 GPRESSURE: 44677000 596.143 145.065 408.542 -14.4125 -22.1805 170.625 324.677 -16.8104 -42.0831 PRESSAVG: 44677000 34.0393 33.8878 5.28604 33.8878 -19.1063 35.5754 5.28604 35.5754 23.4712 GPRESSAVG: 44677000 33.9888 32.6736 5.47703 32.2104 -22.069 35.4264 6.62307 35.7472 22.5521 TIMING: 44677000 CPU: 18754, 0.00854381/step Wall: 18754, 0.00854381/step, 12.633 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44677000 1878.6560 10380.3427 6896.3652 78.6334 -67821.2325 -546.3850 0.0000 0.0000 22154.6899 -26978.9302 313.1275 -49133.6202 -26807.8053 310.9024 158.0498 177.2931 311852.8949 12.8014 11.4906 PRESSURE: 44677500 -271.57 153.254 34.5241 153.254 -104.448 358.45 34.5241 358.45 -346.466 GPRESSURE: 44677500 -67.2896 207.287 -55.673 40.8774 -148.472 89.806 77.1332 263.604 -349.893 PRESSAVG: 44677500 -29.8343 -47.2447 34.5097 -47.2447 -6.83465 69.6624 34.5097 69.6624 10.1386 GPRESSAVG: 44677500 -28.6424 -48.5958 34.2783 -45.6374 -6.65175 68.8752 34.831 68.9668 11.3916 TIMING: 44677500 CPU: 18758.2, 0.00845528/step Wall: 18758.2, 0.00845528/step, 12.5009 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44677500 1894.6739 10348.6119 6858.7440 80.5295 -67670.4225 -716.3573 0.0000 0.0000 22155.3995 -27048.8211 313.1375 -49204.2206 -26879.0616 311.1297 -240.8279 -188.5515 310708.0054 -8.8435 -7.9675 PRESSURE: 44678000 97.4144 -189.695 176.319 -189.695 -602.851 -224.902 176.319 -224.902 -8.56933 GPRESSURE: 44678000 100.843 -74.1035 246.382 -294.63 -437.541 -151.704 188.162 -104.396 -107.687 PRESSAVG: 44678000 -49.7293 27.2641 -6.58549 27.2641 62.4292 -63.1139 -6.58549 -63.1139 -6.48412 GPRESSAVG: 44678000 -50.0794 27.691 -5.22431 26.8072 61.1383 -63.6197 -6.92489 -63.8132 -5.85048 TIMING: 44678000 CPU: 18762.4, 0.00841713/step Wall: 18762.4, 0.00841713/step, 12.4433 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44678000 1906.2832 10391.9905 6882.5534 93.6360 -67641.3721 -776.3895 0.0000 0.0000 22053.2950 -27090.0035 311.6944 -49143.2985 -26920.9034 310.6965 -171.3353 -148.1282 310367.3682 2.0719 1.7362 LDB: ============= START OF LOAD BALANCING ============== 18766.9 LDB: ============== END OF LOAD BALANCING =============== 18766.9 LDB: =============== DONE WITH MIGRATION ================ 18766.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18767.2 LDB: Largest compute 130 load 0.042772 is 14.3% of average load 0.300086 LDB: Average compute 0.010258 is 3.4% of average load 0.300086 LDB: TIME 18767.2 LOAD: AVG 0.300086 MAX 0.327626 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18767.2 LOAD: AVG 0.300086 MAX 0.327626 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18767.2 LOAD: AVG 0.300086 MAX 0.316504 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18767.2 LDB: =============== DONE WITH MIGRATION ================ 18767.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44678500 -60.5528 -119.567 -146.255 -119.567 344.792 20.2599 -146.255 20.2599 232.028 GPRESSURE: 44678500 118.415 20.8089 -216.798 -126.066 222.894 166.542 -221.605 -19.4432 219.117 PRESSAVG: 44678500 -58.1284 -19.7255 -39.4443 -19.7255 -1.58972 34.8216 -39.4443 34.8216 -33.3254 GPRESSAVG: 44678500 -59.1145 -21.9965 -38.7864 -18.5215 -3.31291 35.4287 -39.79 34.48 -33.9948 TIMING: 44678500 CPU: 18766.6, 0.00845232/step Wall: 18766.6, 0.00845232/step, 12.4942 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44678500 1851.8202 10408.8912 6940.4643 77.6671 -67652.7465 -543.2567 0.0000 0.0000 21779.2444 -27137.9160 307.8210 -48917.1605 -26960.6582 310.4419 172.0890 186.8088 310395.4557 -31.0145 -32.1407 PRESSURE: 44679000 -71.0586 125.037 -182.04 125.037 -63.4938 -62.6234 -182.04 -62.6234 -410.247 GPRESSURE: 44679000 -17.355 163.581 -56.4871 205.589 -237.585 14.8586 49.56 -300.126 -308.403 PRESSAVG: 44679000 96.746 -9.31781 47.1546 -9.31781 -46.5743 -75.4051 47.1546 -75.4051 -2.85697 GPRESSAVG: 44679000 96.2108 -9.11585 45.8135 -8.44591 -44.8012 -74.6548 49.927 -76.3547 -3.5336 TIMING: 44679000 CPU: 18770.9, 0.00847954/step Wall: 18770.9, 0.00847954/step, 12.5332 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44679000 1892.0343 10386.6083 6995.3568 77.7968 -67570.9456 -762.1579 0.0000 0.0000 21965.7307 -27015.5766 310.4568 -48981.3073 -26846.1235 310.4382 -181.5998 -187.7809 311235.1027 15.7716 15.9587 PRESSURE: 44679500 -106.266 -300.588 71.3278 -300.588 246.065 -74.3538 71.3278 -74.3538 304.681 GPRESSURE: 44679500 -31.6798 -399.007 29.0893 -245.951 187.575 68.3205 189.228 96.083 291.083 PRESSAVG: 44679500 64.8509 -22.7232 13.3162 -22.7232 -34.1829 -37.6537 13.3162 -37.6537 -4.91222 GPRESSAVG: 44679500 65.1286 -20.0499 13.4687 -22.0852 -36.7604 -39.9212 11.3816 -35.635 -5.63034 TIMING: 44679500 CPU: 18775.1, 0.0084667/step Wall: 18775.1, 0.0084667/step, 12.5131 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44679500 1869.7169 10556.8234 6903.5420 85.8827 -67532.6394 -663.0404 0.0000 0.0000 21871.9524 -26907.7623 309.1313 -48779.7147 -26747.8793 310.8806 148.1600 148.9927 311501.9507 8.5853 7.5793 LDB: ============= START OF LOAD BALANCING ============== 18780.4 LDB: ============== END OF LOAD BALANCING =============== 18780.4 LDB: =============== DONE WITH MIGRATION ================ 18780.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18780.8 LDB: Largest compute 130 load 0.040571 is 13.5% of average load 0.300482 LDB: Average compute 0.010226 is 3.4% of average load 0.300482 LDB: TIME 18780.8 LOAD: AVG 0.300482 MAX 0.322119 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18780.8 LOAD: AVG 0.300482 MAX 0.322119 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18780.8 LOAD: AVG 0.300482 MAX 0.316767 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18780.8 LDB: =============== DONE WITH MIGRATION ================ 18780.8 Info: useSync: 1 useProxySync: 0 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 -236.012 -4.67921 157.261 -4.67921 -428.415 -149.555 157.261 -149.555 107.807 GPRESSURE: 44680000 -139.099 -158.146 151 11.8639 -533.134 -151.355 244.05 10.2967 174.552 PRESSAVG: 44680000 56.4734 -44.3328 62.422 -44.3328 -41.5855 -1.36616 62.422 -1.36616 23.9488 GPRESSAVG: 44680000 55.9861 -45.9013 62.3529 -43.5474 -42.3555 -3.62022 62.6438 -2.37227 24.4325 TIMING: 44680000 CPU: 18779.3, 0.00848879/step Wall: 18779.3, 0.00848879/step, 12.5445 hours remaining, 3862.847656 MB of memory 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 1880.1288 10298.8087 6868.1764 77.4134 -67663.3837 -659.7018 0.0000 0.0000 21978.2154 -27220.3427 310.6332 -49198.5581 -27045.2896 310.6185 -185.5399 -165.8939 311749.0079 12.9456 12.6877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44680000 PRESSURE: 44680500 113.623 97.9026 -91.8422 97.9026 -293.897 -365.775 -91.8422 -365.775 554.515 GPRESSURE: 44680500 236.78 206.452 -214.413 11.8422 -308.841 -230.281 66.2499 -126.008 492.578 PRESSAVG: 44680500 9.28243 -10.6345 -13.072 -10.6345 -29.2557 -69.3974 -13.072 -69.3974 -12.6727 GPRESSAVG: 44680500 7.33679 -11.7378 -12.5886 -11.1999 -28.2409 -67.1546 -11.0947 -70.1434 -13.9372 TIMING: 44680500 CPU: 18783.6, 0.00845243/step Wall: 18783.6, 0.00845243/step, 12.4896 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44680500 1905.7588 10248.6988 6976.8073 86.9276 -67706.4027 -637.4790 0.0000 0.0000 21977.9924 -27147.6968 310.6301 -49125.6892 -26973.4031 309.8270 124.7468 140.1725 310085.8691 -10.8820 -11.6138 PRESSURE: 44681000 265.991 -177.52 22.3823 -177.52 -344.932 291.686 22.3823 291.686 192.261 GPRESSURE: 44681000 142.741 -208.841 39.248 -126.321 -301.904 298.953 -61.1226 -69.8877 314.275 PRESSAVG: 44681000 -7.78029 49.7533 40.6962 49.7533 -36.7724 -3.45139 40.6962 -3.45139 1.27113 GPRESSAVG: 44681000 -7.11844 49.0755 38.5384 50.0486 -35.0751 -6.58499 40.5838 -3.60425 1.39735 TIMING: 44681000 CPU: 18787.8, 0.00847329/step Wall: 18787.8, 0.00847329/step, 12.5193 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44681000 1830.8711 10417.4855 6944.9468 80.2366 -67573.7911 -628.7471 0.0000 0.0000 21933.3497 -26995.6485 309.9991 -48928.9983 -26829.3885 310.9377 37.7734 51.7042 310410.2759 -14.4272 -13.5987 PRESSURE: 44681500 -168.568 -193.248 -394.185 -193.248 -243.042 -410.174 -394.185 -410.174 90.3587 GPRESSURE: 44681500 -178.43 -107.381 -223.603 -158.423 -195.4 -443.217 -193.717 -524.449 109.114 PRESSAVG: 44681500 -49.0025 5.14508 2.27826 5.14508 51.1367 -0.879756 2.27826 -0.879756 7.87495 GPRESSAVG: 44681500 -49.1109 6.34353 3.33472 3.10806 51.5291 -2.78456 0.191384 -0.532813 10.7304 TIMING: 44681500 CPU: 18792.1, 0.00854351/step Wall: 18792.1, 0.00854351/step, 12.6218 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44681500 1881.5262 10454.1272 6956.7475 86.4625 -67722.8573 -792.6075 0.0000 0.0000 22098.0487 -27038.5527 312.3269 -49136.6014 -26861.5948 311.3014 -107.0837 -88.2387 309952.4054 3.3364 4.3829 LDB: ============= START OF LOAD BALANCING ============== 18794 LDB: ============== END OF LOAD BALANCING =============== 18794 LDB: =============== DONE WITH MIGRATION ================ 18794 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18794.4 LDB: Largest compute 130 load 0.046889 is 15.6% of average load 0.300592 LDB: Average compute 0.010256 is 3.4% of average load 0.300592 LDB: TIME 18794.4 LOAD: AVG 0.300592 MAX 0.325863 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18794.4 LOAD: AVG 0.300592 MAX 0.325863 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18794.4 LOAD: AVG 0.300592 MAX 0.31671 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18794.4 LDB: =============== DONE WITH MIGRATION ================ 18794.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44682000 -75.9627 -208.365 -186.187 -208.365 -692.349 -164.053 -186.187 -164.053 123.823 GPRESSURE: 44682000 -2.98934 -185.304 -232.594 -342.543 -709.568 -97.1267 -108.701 -148.435 93.9871 PRESSAVG: 44682000 -77.8474 17.0499 77.237 17.0499 46.4925 -18.7831 77.237 -18.7831 16.4074 GPRESSAVG: 44682000 -77.419 16.6552 77.348 16.5746 47.5193 -17.9799 78.7133 -18.6314 15.8894 TIMING: 44682000 CPU: 18796.3, 0.0085053/step Wall: 18796.3, 0.0085053/step, 12.5642 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44682000 1886.3488 10310.3273 6940.7356 80.2614 -67780.1377 -650.1516 0.0000 0.0000 21996.1753 -27216.4409 310.8871 -49212.6163 -27049.9265 310.8385 -214.8297 -206.1902 311815.2068 -4.9825 -4.6701 PRESSURE: 44682500 91.3835 -303.834 -114.594 -303.834 -471.821 -155.838 -114.594 -155.838 -296.125 GPRESSURE: 44682500 -38.7264 -210.144 -86.4711 -165.131 -333.945 -155.347 -70.1517 -43.6784 -245.773 PRESSAVG: 44682500 36.9202 -27.8851 3.69814 -27.8851 8.15217 37.8042 3.69814 37.8042 11.6392 GPRESSAVG: 44682500 35.4883 -29.2819 5.86873 -28.7243 8.60302 37.7358 0.21621 39.6033 11.0053 TIMING: 44682500 CPU: 18800.6, 0.00859164/step Wall: 18800.6, 0.00859164/step, 12.6906 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44682500 1874.6292 10310.2477 6891.4817 95.1918 -67681.0621 -743.2042 0.0000 0.0000 21793.9666 -27458.7493 308.0291 -49252.7159 -27286.2823 308.8761 -225.5207 -206.1483 312101.2323 18.9039 18.3655 PRESSURE: 44683000 -753.082 423.401 -284.835 423.401 -778.915 197.921 -284.835 197.921 -198.593 GPRESSURE: 44683000 -784.816 281.084 -205.406 384.947 -635.423 99.6589 -8.71267 139.754 -225.189 PRESSAVG: 44683000 91.4029 70.5483 103.889 70.5483 18.7503 -87.1114 103.889 -87.1114 14.9835 GPRESSAVG: 44683000 90.2395 70.5383 103.025 70.5453 20.2018 -87.5321 106.401 -87.3033 16.5253 TIMING: 44683000 CPU: 18804.9, 0.00852845/step Wall: 18804.9, 0.00852845/step, 12.596 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44683000 1860.1165 10313.8214 6868.9409 91.8888 -67873.5327 -645.6882 0.0000 0.0000 21912.7753 -27471.6779 309.7083 -49384.4532 -27299.4267 309.2542 -576.8634 -548.4759 310062.7392 41.7122 42.3222 LDB: ============= START OF LOAD BALANCING ============== 18807.7 LDB: ============== END OF LOAD BALANCING =============== 18807.7 LDB: =============== DONE WITH MIGRATION ================ 18807.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18808 LDB: Largest compute 128 load 0.042661 is 14.2% of average load 0.300126 LDB: Average compute 0.010245 is 3.4% of average load 0.300126 LDB: TIME 18808 LOAD: AVG 0.300126 MAX 0.3235 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18808 LOAD: AVG 0.300126 MAX 0.3235 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18808 LOAD: AVG 0.300126 MAX 0.31633 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18808 LDB: =============== DONE WITH MIGRATION ================ 18808 Info: useSync: 1 useProxySync: 0 PRESSURE: 44683500 -645.241 -32.2067 720.871 -32.2067 -116.804 -95.0746 720.871 -95.0746 -207.871 GPRESSURE: 44683500 -517.174 -18.9109 774.781 -49.1154 -239.781 -157.933 621.507 33.8274 -111.126 PRESSAVG: 44683500 15.2574 12.1857 72.2426 12.1857 -63.0467 4.60007 72.2426 4.60007 -8.02323 GPRESSAVG: 44683500 15.5977 11.4017 73.9234 10.3522 -61.8191 5.39607 69.6863 4.46754 -9.09708 TIMING: 44683500 CPU: 18809.2, 0.00859569/step Wall: 18809.2, 0.00859569/step, 12.6942 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44683500 1928.7724 10387.1742 6933.1726 78.1405 -67674.3024 -632.8411 0.0000 0.0000 21911.1253 -27068.7584 309.6850 -48979.8837 -26899.9571 309.9289 -323.3053 -289.3605 311462.2515 -18.6042 -18.4395 PRESSURE: 44684000 358.333 -247.25 -406.028 -247.25 120.293 -21.5922 -406.028 -21.5922 390.166 GPRESSURE: 44684000 468.627 -259.338 -419.393 -302.279 104.954 -124.242 -377.377 271.18 333.307 PRESSAVG: 44684000 -73.8624 12.5479 27.4627 12.5479 22.0615 50.8224 27.4627 50.8224 20.4551 GPRESSAVG: 44684000 -75.1643 13.2296 26.0985 12.081 24.2034 50.649 29.5657 50.3421 19.6177 TIMING: 44684000 CPU: 18813.5, 0.00858829/step Wall: 18813.5, 0.00858829/step, 12.682 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44684000 1900.7130 10402.8037 6859.1820 76.7500 -67704.3314 -751.2276 0.0000 0.0000 22055.7722 -27160.3382 311.7294 -49216.1103 -26991.0290 311.5158 289.5972 302.2962 309586.5104 -10.4486 -10.4477 PRESSURE: 44684500 -441.703 15.5984 -143.48 15.5984 82.0928 24.2371 -143.48 24.2371 135.26 GPRESSURE: 44684500 -438.862 -280.244 -49.0307 -23.5071 88.5647 110.023 -302.013 -146.702 170.326 PRESSAVG: 44684500 -11.1784 -29.6313 -26.2098 -29.6313 59.1368 12.4423 -26.2098 12.4423 25.2656 GPRESSAVG: 44684500 -11.8243 -29.5756 -24.8308 -30.4536 60.0997 11.8422 -26.6398 13.0565 26.1689 TIMING: 44684500 CPU: 18817.8, 0.00863136/step Wall: 18817.8, 0.00863136/step, 12.7444 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44684500 1885.6650 10471.2523 6868.1212 77.2942 -67511.8446 -754.3282 0.0000 0.0000 21950.2108 -27013.6294 310.2374 -48963.8401 -26846.4573 310.8867 -74.7833 -59.9904 310579.7806 24.4080 24.8147 LDB: ============= START OF LOAD BALANCING ============== 18821.5 LDB: ============== END OF LOAD BALANCING =============== 18821.5 LDB: =============== DONE WITH MIGRATION ================ 18821.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18821.8 LDB: Largest compute 130 load 0.045174 is 15.1% of average load 0.300144 LDB: Average compute 0.010258 is 3.4% of average load 0.300144 LDB: TIME 18821.8 LOAD: AVG 0.300144 MAX 0.327052 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18821.8 LOAD: AVG 0.300144 MAX 0.327052 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18821.8 LOAD: AVG 0.300144 MAX 0.316648 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18821.8 LDB: =============== DONE WITH MIGRATION ================ 18821.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44685000 -491.298 -303.033 -258.591 -303.033 425.385 347.316 -258.591 347.316 -473.825 GPRESSURE: 44685000 -380.734 -181.111 -254.801 -152.684 470.615 445.314 -288.645 304.327 -598.467 PRESSAVG: 44685000 -26.4107 -41.0815 -15.0154 -41.0815 -7.63854 28.6149 -15.0154 28.6149 17.2769 GPRESSAVG: 44685000 -26.0666 -39.8106 -17.3083 -41.9567 -10.5372 28.7645 -14.9463 29.154 17.9623 TIMING: 44685000 CPU: 18822.1, 0.0085497/step Wall: 18822.1, 0.0085497/step, 12.6227 hours remaining, 3862.847656 MB of memory 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 1900.6774 10431.3000 6914.4038 80.4796 -67688.7932 -629.1955 0.0000 0.0000 22069.3761 -26921.7517 311.9217 -48991.1279 -26751.1001 312.0985 -179.9126 -169.5287 310653.3242 -5.5908 -6.2139 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44685000 WRITING COORDINATES TO DCD FILE AT STEP 44685000 WRITING COORDINATES TO RESTART FILE AT STEP 44685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44685500 215.792 -16.6859 166.957 -16.6859 567.177 -106.479 166.957 -106.479 -205.641 GPRESSURE: 44685500 221.336 49.0032 -37.1831 -72.6988 511.308 -111.764 247.597 -212.423 -114.398 PRESSAVG: 44685500 -14.8063 -50.7112 -24.9162 -50.7112 31.8107 -8.37706 -24.9162 -8.37706 4.59976 GPRESSAVG: 44685500 -13.573 -49.8823 -23.7729 -49.6182 33.8007 -8.07016 -27.6373 -10.0525 4.81419 TIMING: 44685500 CPU: 18826.3, 0.00856689/step Wall: 18826.3, 0.00856689/step, 12.6469 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44685500 1846.7290 10387.6871 6893.5206 79.3330 -67611.4696 -682.8757 0.0000 0.0000 22001.8502 -27085.2254 310.9673 -49087.0756 -26903.5153 312.3403 192.4427 206.0818 309695.3306 7.2014 8.3473 PRESSURE: 44686000 -84.5786 159.504 445.274 159.504 -428.441 -568.373 445.274 -568.373 -519.766 GPRESSURE: 44686000 -112.792 73.7357 451.759 2.36955 -382.034 -458.028 268.14 -521.401 -551.376 PRESSAVG: 44686000 -80.5789 -38.4305 -28.7426 -38.4305 42.9317 -31.6219 -28.7426 -31.6219 16.5259 GPRESSAVG: 44686000 -80.0155 -38.0849 -28.705 -38.9368 40.9944 -31.1751 -28.0761 -29.7927 15.1811 TIMING: 44686000 CPU: 18830.6, 0.00853526/step Wall: 18830.6, 0.00853526/step, 12.599 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44686000 1910.6547 10444.2265 6825.4983 82.8661 -67795.8915 -614.2484 0.0000 0.0000 21989.1044 -27157.7900 310.7871 -49146.8944 -26985.9278 311.5693 -344.2619 -348.7338 311174.8655 -7.0404 -7.9467 LDB: ============= START OF LOAD BALANCING ============== 18835.1 LDB: ============== END OF LOAD BALANCING =============== 18835.1 LDB: =============== DONE WITH MIGRATION ================ 18835.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18835.5 LDB: Largest compute 103 load 0.042158 is 14.0% of average load 0.300094 LDB: Average compute 0.010246 is 3.4% of average load 0.300094 LDB: TIME 18835.5 LOAD: AVG 0.300094 MAX 0.325668 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18835.5 LOAD: AVG 0.300094 MAX 0.325668 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18835.5 LOAD: AVG 0.300094 MAX 0.315407 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18835.5 LDB: =============== DONE WITH MIGRATION ================ 18835.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44686500 362.274 158.018 36.33 158.018 434.839 59.1251 36.33 59.1251 -211.801 GPRESSURE: 44686500 221.434 124.272 45.7295 129.993 436.23 -83.9311 38.1157 79.078 -100.391 PRESSAVG: 44686500 -14.4012 -54.0546 -33.7253 -54.0546 73.7561 -55.8372 -33.7253 -55.8372 -20.7126 GPRESSAVG: 44686500 -13.973 -51.1625 -34.2025 -53.5904 73.5768 -56.1307 -34.6094 -54.5441 -20.3729 TIMING: 44686500 CPU: 18834.9, 0.00854166/step Wall: 18834.9, 0.00854166/step, 12.6072 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44686500 1846.8662 10367.4499 6884.3780 80.2555 -68053.0081 -457.8469 0.0000 0.0000 22029.8759 -27302.0296 311.3634 -49331.9054 -27133.7395 309.7131 195.1042 185.7574 311355.4762 12.8808 13.0770 PRESSURE: 44687000 -137.527 -415.024 16.7117 -415.024 -511.921 -227.308 16.7117 -227.308 -307.195 GPRESSURE: 44687000 -307.768 -363.385 171.224 -305.231 -517.01 -264.788 60.759 -99.9179 -100.254 PRESSAVG: 44687000 -17.5617 49.7609 -38.2249 49.7609 11.6522 -62.5708 -38.2249 -62.5708 3.21612 GPRESSAVG: 44687000 -18.3796 48.3531 -38.1175 48.9383 10.7354 -62.9899 -35.803 -62.116 5.01069 TIMING: 44687000 CPU: 18839.1, 0.00841807/step Wall: 18839.1, 0.00841807/step, 12.4237 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44687000 1890.2990 10325.3549 6908.2834 77.7973 -67866.8490 -521.1791 0.0000 0.0000 21838.4430 -27347.8505 308.6577 -49186.2934 -27180.3032 309.7809 -318.8808 -308.3439 312258.8304 -0.8978 -0.8778 PRESSURE: 44687500 -162.293 -345.579 -111.943 -345.579 26.3418 61.5548 -111.943 61.5548 -24.8875 GPRESSURE: 44687500 -110.967 -211.562 89.9785 -188.781 56.3213 -183.978 -182.247 167.159 -78.9965 PRESSAVG: 44687500 -18.2382 31.628 -67.3909 31.628 56.1717 -15.948 -67.3909 -15.948 27.9688 GPRESSAVG: 44687500 -16.5082 29.9079 -66.7053 32.4735 57.0914 -16.9011 -66.8131 -15.9907 26.043 TIMING: 44687500 CPU: 18843.3, 0.00844619/step Wall: 18843.3, 0.00844619/step, 12.464 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44687500 1869.7676 10428.1581 6896.9605 78.8824 -67744.0383 -575.4181 0.0000 0.0000 22043.4991 -27002.1886 311.5559 -49045.6877 -26826.9518 309.9797 -53.6128 -44.5474 309760.5963 21.9674 22.2087 LDB: ============= START OF LOAD BALANCING ============== 18848.7 LDB: ============== END OF LOAD BALANCING =============== 18848.7 LDB: =============== DONE WITH MIGRATION ================ 18848.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18849 LDB: Largest compute 145 load 0.041904 is 14.0% of average load 0.300362 LDB: Average compute 0.010293 is 3.4% of average load 0.300362 LDB: TIME 18849 LOAD: AVG 0.300362 MAX 0.327981 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18849 LOAD: AVG 0.300362 MAX 0.327981 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18849 LOAD: AVG 0.300362 MAX 0.316411 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18849 LDB: =============== DONE WITH MIGRATION ================ 18849.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44688000 -200.901 207.687 44.6503 207.687 400.27 183.557 44.6503 183.557 53.1613 GPRESSURE: 44688000 -99.9559 429.776 127.656 202.972 312.136 348.628 117.143 58.7501 102.025 PRESSAVG: 44688000 27.5428 -29.6456 21.4319 -29.6456 4.04516 20.6852 21.4319 20.6852 5.48864 GPRESSAVG: 44688000 27.3867 -31.3025 18.8054 -28.636 3.07786 20.2428 21.4227 19.4562 6.05245 TIMING: 44688000 CPU: 18847.6, 0.00854731/step Wall: 18847.6, 0.0085473/step, 12.612 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44688000 1851.6294 10452.2555 6904.0839 90.1390 -68190.8972 -404.5368 0.0000 0.0000 21767.0914 -27530.2347 307.6493 -49297.3261 -27351.6172 310.4740 84.1767 104.7350 309389.0052 12.3589 12.1723 PRESSURE: 44688500 -617.538 213.725 146.675 213.725 -617.54 179.555 146.675 179.555 -628.519 GPRESSURE: 44688500 -527.644 224.457 39.7266 206.913 -681.047 91.0675 78.3271 141.948 -634.047 PRESSAVG: 44688500 -14.742 17.889 8.36157 17.889 26.7447 -1.254 8.36157 -1.254 20.6807 GPRESSAVG: 44688500 -11.978 18.4693 11.1705 15.4517 26.3224 -0.96233 7.8205 -1.08968 20.4228 TIMING: 44688500 CPU: 18851.8, 0.00846731/step Wall: 18851.8, 0.00846731/step, 12.4928 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44688500 1862.5139 10453.5283 6924.2167 89.3442 -67598.2106 -881.0922 0.0000 0.0000 21891.9573 -27257.7424 309.4141 -49149.6998 -27085.7319 309.8230 -621.1994 -614.2458 310797.0243 10.8944 11.5891 PRESSURE: 44689000 22.7823 -147.634 46.9124 -147.634 274.597 57.0784 46.9124 57.0784 -655.682 GPRESSURE: 44689000 41.4033 -48.8158 66.7152 -42.8868 310.751 -71.1811 141.245 154.825 -618.405 PRESSAVG: 44689000 -10.1972 -0.453659 -10.5324 -0.453659 51.5605 -43.9146 -10.5324 -43.9146 -16.3834 GPRESSAVG: 44689000 -9.28739 -0.390844 -11.6213 0.621414 52.0514 -43.0164 -10.0235 -43.302 -15.5478 TIMING: 44689000 CPU: 18856.1, 0.00845872/step Wall: 18856.1, 0.00845872/step, 12.479 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44689000 1886.4806 10400.7587 6927.9055 88.2926 -67791.7628 -700.7475 0.0000 0.0000 21920.3664 -27268.7064 309.8156 -49189.0728 -27100.1545 310.6672 -119.4342 -88.7503 310464.6047 8.3266 9.0721 PRESSURE: 44689500 -155.697 -103.417 -9.34495 -103.417 641.605 -195.663 -9.34495 -195.663 -155.93 GPRESSURE: 44689500 -83.5916 -44.0299 163.85 -46.7296 569.397 -242.629 160.272 -198.074 -106.388 PRESSAVG: 44689500 -42.0476 -26.8002 -25.5388 -26.8002 47.8668 -29.5349 -25.5388 -29.5349 -16.5674 GPRESSAVG: 44689500 -40.7291 -28.2241 -25.4552 -25.3954 47.6988 -29.5378 -22.4953 -30.8821 -15.8698 TIMING: 44689500 CPU: 18860.3, 0.00847344/step Wall: 18860.3, 0.00847344/step, 12.4995 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44689500 1891.0706 10272.3287 6842.7794 92.7033 -67700.0321 -648.1175 0.0000 0.0000 21742.8119 -27506.4558 307.3061 -49249.2677 -27336.4500 309.6310 109.9925 126.4726 310552.1743 -3.5827 -2.9667 LDB: ============= START OF LOAD BALANCING ============== 18862.3 LDB: ============== END OF LOAD BALANCING =============== 18862.3 LDB: =============== DONE WITH MIGRATION ================ 18862.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18862.6 LDB: Largest compute 1532 load 0.043971 is 14.6% of average load 0.301373 LDB: Average compute 0.010281 is 3.4% of average load 0.301373 LDB: TIME 18862.6 LOAD: AVG 0.301373 MAX 0.324032 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18862.6 LOAD: AVG 0.301373 MAX 0.324032 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18862.6 LOAD: AVG 0.301373 MAX 0.317806 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18862.6 LDB: =============== DONE WITH MIGRATION ================ 18862.6 Info: useSync: 1 useProxySync: 0 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 177.882 451.149 235.492 451.149 -460.646 -47.4095 235.492 -47.4095 131.53 GPRESSURE: 44690000 302.346 531.832 278.774 205.591 -545.77 -161.455 258.272 -202.393 184.473 PRESSAVG: 44690000 -14.551 10.2184 2.80899 10.2184 22.6774 -50.1552 2.80899 -50.1552 -9.80283 GPRESSAVG: 44690000 -13.072 11.3469 4.06672 8.45079 24.2787 -49.1315 0.721198 -50.7009 -11.813 TIMING: 44690000 CPU: 18864.5, 0.00850641/step Wall: 18864.5, 0.00850641/step, 12.5469 hours remaining, 3862.847656 MB of memory 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 1874.1511 10203.6427 6864.6063 86.5042 -67643.0136 -614.5224 0.0000 0.0000 21766.3020 -27462.3296 307.6381 -49228.6316 -27293.8035 309.6645 -50.4111 -19.6503 311494.5659 -0.5588 -0.2021 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44690000 PRESSURE: 44690500 451.902 -518.804 311.952 -518.804 526.014 -63.6487 311.952 -63.6487 631.637 GPRESSURE: 44690500 444.846 -328.766 298.984 -420.619 681.152 -108.02 65.6108 -221.773 533.285 PRESSAVG: 44690500 54.5837 -39.3299 0.41913 -39.3299 -47.9382 -0.685857 0.41913 -0.685857 -13.2566 GPRESSAVG: 44690500 52.5529 -38.6845 -2.63349 -40.9889 -48.8457 -0.618842 0.0792091 1.58513 -11.2798 TIMING: 44690500 CPU: 18868.8, 0.00856174/step Wall: 18868.8, 0.00856174/step, 12.6274 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44690500 1842.0726 10348.8367 6914.0891 70.6016 -67719.8169 -560.3794 0.0000 0.0000 21824.4581 -27280.1382 308.4601 -49104.5963 -27104.1190 308.8935 536.5174 553.0944 309453.7916 -2.2037 -2.5242 PRESSURE: 44691000 764.466 433.337 -37.4085 433.337 -106.35 84.591 -37.4085 84.591 834.676 GPRESSURE: 44691000 756.333 468.614 -73.1983 239.378 -76.9942 67.7779 71.9286 27.3643 857.555 PRESSAVG: 44691000 58.0867 -3.34402 27.1658 -3.34402 10.8197 -8.17539 27.1658 -8.17539 -18.5235 GPRESSAVG: 44691000 57.7279 -3.85178 30.2765 -3.34005 12.5184 -9.96171 25.284 -8.59011 -20.0502 TIMING: 44691000 CPU: 18873.1, 0.00853965/step Wall: 18873.1, 0.00853965/step, 12.5936 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44691000 1792.3056 10447.2896 6911.5362 89.2857 -67844.3402 -609.0046 0.0000 0.0000 21925.3684 -27287.5593 309.8863 -49212.9277 -27114.4169 310.6385 497.5976 512.2982 308254.7162 16.7943 16.7320 LDB: ============= START OF LOAD BALANCING ============== 18875.9 LDB: ============== END OF LOAD BALANCING =============== 18875.9 LDB: =============== DONE WITH MIGRATION ================ 18875.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18876.3 LDB: Largest compute 145 load 0.043582 is 14.4% of average load 0.302934 LDB: Average compute 0.010316 is 3.4% of average load 0.302934 LDB: TIME 18876.3 LOAD: AVG 0.302934 MAX 0.330707 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18876.3 LOAD: AVG 0.302934 MAX 0.330707 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18876.3 LOAD: AVG 0.302934 MAX 0.31902 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18876.3 LDB: =============== DONE WITH MIGRATION ================ 18876.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44691500 4.38674 -111.922 -508.508 -111.922 -169.65 -34.7934 -508.508 -34.7934 -723.018 GPRESSURE: 44691500 -120.107 -147.283 -668.421 -179.079 -230.499 -70.8109 -386.78 5.67814 -560.984 PRESSAVG: 44691500 -8.4549 10.0568 -38.0239 10.0568 28.0095 25.3299 -38.0239 25.3299 -6.63801 GPRESSAVG: 44691500 -8.38982 7.9843 -40.3162 11.8607 28.3826 25.7172 -38.7754 25.5733 -4.84328 TIMING: 44691500 CPU: 18877.4, 0.00856156/step Wall: 18877.4, 0.00856156/step, 12.6247 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44691500 1868.6910 10274.8193 6896.6690 81.8983 -67730.8812 -570.1225 0.0000 0.0000 21902.4014 -27276.5246 309.5617 -49178.9260 -27100.9020 310.8778 -296.0938 -303.8633 310127.6751 4.3055 5.0498 PRESSURE: 44692000 220.149 -224.211 -16.2114 -224.211 138.766 24.8936 -16.2114 24.8936 -319.311 GPRESSURE: 44692000 198.966 -87.381 -24.1907 -214.916 219.197 185.442 -188.17 -21.4458 -305.402 PRESSAVG: 44692000 -2.4739 0.745429 -57.9408 0.745429 0.351026 7.3535 -57.9408 7.3535 -17.2723 GPRESSAVG: 44692000 -2.08561 3.01929 -57.6669 0.607556 0.777051 9.80886 -56.9609 8.7472 -18.6389 TIMING: 44692000 CPU: 18881.7, 0.00862113/step Wall: 18881.7, 0.00862113/step, 12.7114 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44692000 1832.1862 10332.3862 6898.7435 79.8492 -67946.5891 -687.3942 0.0000 0.0000 22031.6026 -27459.2156 311.3878 -49490.8182 -27280.1955 309.4834 13.2013 37.5869 309795.9337 -6.4651 -6.6492 PRESSURE: 44692500 -332.742 -179.492 -414.589 -179.492 10.8045 146.008 -414.589 146.008 -890.577 GPRESSURE: 44692500 -346.561 -152.849 -411.675 -120.631 -0.117955 229.249 -390.171 223.633 -801.752 PRESSAVG: 44692500 -15.3961 1.15222 -57.1437 1.15222 53.0619 23.6375 -57.1437 23.6375 16.9552 GPRESSAVG: 44692500 -15.6677 -0.415288 -57.7109 1.73661 51.3383 24.6409 -57.596 22.8049 19.0756 TIMING: 44692500 CPU: 18886, 0.00865149/step Wall: 18886, 0.00865149/step, 12.7549 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44692500 1876.7196 10431.3779 6930.9851 75.3246 -67664.1903 -794.3869 0.0000 0.0000 22057.9684 -27086.2016 311.7604 -49144.1700 -26902.7805 310.1745 -404.1717 -382.8104 309399.2544 18.2070 18.2487 LDB: ============= START OF LOAD BALANCING ============== 18889.7 LDB: ============== END OF LOAD BALANCING =============== 18889.7 LDB: =============== DONE WITH MIGRATION ================ 18889.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18890 LDB: Largest compute 3238 load 0.040246 is 13.3% of average load 0.301505 LDB: Average compute 0.010269 is 3.4% of average load 0.301505 LDB: TIME 18890 LOAD: AVG 0.301505 MAX 0.326849 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18890 LOAD: AVG 0.301505 MAX 0.326849 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18890 LOAD: AVG 0.301505 MAX 0.31794 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18890 LDB: =============== DONE WITH MIGRATION ================ 18890 Info: useSync: 1 useProxySync: 0 PRESSURE: 44693000 -141.571 -321.829 180.625 -321.829 18.7706 184.953 180.625 184.953 245.119 GPRESSURE: 44693000 -69.2396 -291.957 250.922 -311.738 244.328 169.005 149.211 -5.47363 -21.0713 PRESSAVG: 44693000 -50.4258 -30.4433 -46.296 -30.4433 28.7923 18.3221 -46.296 18.3221 11.2295 GPRESSAVG: 44693000 -50.3631 -30.2586 -46.316 -31.4801 28.8871 18.5886 -45.0672 18.1366 12.2144 TIMING: 44693000 CPU: 18890.3, 0.00850759/step Wall: 18890.3, 0.00850759/step, 12.5416 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44693000 1913.5963 10470.2166 6895.1753 93.6863 -67767.1502 -742.5721 0.0000 0.0000 21944.2709 -27192.7769 310.1535 -49137.0478 -27020.0806 311.1557 40.7728 51.3392 309246.1571 -3.4680 -3.0872 PRESSURE: 44693500 -417.591 -140.431 -374.791 -140.431 137.912 -288.684 -374.791 -288.684 137.945 GPRESSURE: 44693500 -369.786 -209.454 -441.402 26.8743 199.875 -181.104 -428.864 -80.4096 126.25 PRESSAVG: 44693500 -101.675 35.4869 31.6469 35.4869 88.7514 27.1745 31.6469 27.1745 -23.9459 GPRESSAVG: 44693500 -101.005 36.7319 29.2542 34.4934 88.8049 25.8143 30.349 26.6141 -23.1539 TIMING: 44693500 CPU: 18894.5, 0.00856537/step Wall: 18894.5, 0.00856537/step, 12.6256 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44693500 1800.3775 10441.4958 6909.6442 81.2697 -67475.3618 -791.5520 0.0000 0.0000 22011.4720 -27022.6547 311.1033 -49034.1266 -26851.8355 311.3865 -47.2447 -14.5537 310592.2498 -12.2899 -11.7845 PRESSURE: 44694000 -58.5412 -261.469 21.6718 -261.469 -124.449 32.0996 21.6718 32.0996 -23.0182 GPRESSURE: 44694000 73.3157 -80.6923 41.2491 -138.066 -245.8 35.567 -50.8541 120.335 -13.046 PRESSAVG: 44694000 -58.6814 -35.3707 -33.5428 -35.3707 73.3186 -56.4345 -33.5428 -56.4345 -39.1769 GPRESSAVG: 44694000 -59.8999 -35.7886 -34.0166 -34.3112 73.7014 -56.5751 -31.9476 -57.1711 -38.5757 TIMING: 44694000 CPU: 18898.8, 0.00857761/step Wall: 18898.8, 0.00857761/step, 12.6424 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44694000 1858.4343 10459.9291 6882.8740 77.1924 -67640.1739 -554.0752 0.0000 0.0000 22012.6576 -26903.1617 311.1200 -48915.8193 -26732.4205 311.6251 -68.6694 -61.8435 312076.8786 -8.1799 -8.2581 LDB: ============= START OF LOAD BALANCING ============== 18903.4 LDB: ============== END OF LOAD BALANCING =============== 18903.4 LDB: =============== DONE WITH MIGRATION ================ 18903.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18903.7 LDB: Largest compute 1400 load 0.042403 is 14.2% of average load 0.299280 LDB: Average compute 0.010224 is 3.4% of average load 0.299280 LDB: TIME 18903.7 LOAD: AVG 0.29928 MAX 0.325368 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18903.7 LOAD: AVG 0.29928 MAX 0.325368 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18903.7 LOAD: AVG 0.29928 MAX 0.315601 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18903.7 LDB: =============== DONE WITH MIGRATION ================ 18903.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44694500 -127.923 -24.7598 -86.5292 -24.7598 -152.583 -73.6573 -86.5292 -73.6573 75.7236 GPRESSURE: 44694500 -196.779 17.6348 -259.798 -145.362 -21.3256 -54.3077 14.0573 21.3538 29.7824 PRESSAVG: 44694500 -38.809 2.80314 -2.06724 2.80314 -29.4107 -47.4378 -2.06724 -47.4378 13.7788 GPRESSAVG: 44694500 -39.2845 1.73952 -1.79093 2.77359 -29.4828 -45.6261 -2.1548 -48.0479 14.4302 TIMING: 44694500 CPU: 18903.1, 0.00855837/step Wall: 18903.1, 0.00855837/step, 12.6129 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44694500 1832.1390 10403.4631 6921.6864 92.5857 -67794.6121 -561.2600 0.0000 0.0000 22191.7468 -26914.2511 313.6512 -49105.9980 -26749.2489 311.8320 -68.2607 -62.7739 310180.5595 -18.1470 -18.1124 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 357.966 110.866 -127.095 110.866 185.97 -815.871 -127.095 -815.871 215.295 GPRESSURE: 44695000 336.89 1.52329 -189.499 9.5446 298.72 -830.38 -245.219 -722.716 130.616 PRESSAVG: 44695000 -19.3845 3.35674 -5.73033 3.35674 45.9847 -19.5427 -5.73033 -19.5427 1.13081 GPRESSAVG: 44695000 -20.9097 4.37723 -6.62165 3.65858 47.2383 -18.666 -6.6954 -20.2641 0.72317 TIMING: 44695000 CPU: 18907.4, 0.00861182/step Wall: 18907.4, 0.00861182/step, 12.6905 hours remaining, 3862.847656 MB of memory 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 1855.2155 10348.0378 6893.3105 77.7931 -67910.8419 -362.4863 0.0000 0.0000 22102.7968 -26996.1744 312.3940 -49098.9713 -26816.6894 311.3457 253.0770 255.4087 311505.2286 9.2437 9.0173 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44695000 PRESSURE: 44695500 -187.125 149.6 33.3285 149.6 -380.451 28.2297 33.3285 28.2297 189.927 GPRESSURE: 44695500 -151.939 178.462 3.7959 53.9764 -465.657 -161.547 215.19 0.597825 291.293 PRESSAVG: 44695500 10.4854 -11.8489 -30.0538 -11.8489 -60.4871 -54.4983 -30.0538 -54.4983 -26.1345 GPRESSAVG: 44695500 9.80703 -12.0553 -28.9297 -10.5779 -60.7991 -53.1712 -29.4728 -57.1779 -25.2031 TIMING: 44695500 CPU: 18911.8, 0.00874504/step Wall: 18911.8, 0.00874504/step, 12.8856 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44695500 1869.3694 10263.5560 6890.4980 88.8123 -67656.9571 -564.4182 0.0000 0.0000 21943.0266 -27166.1129 310.1359 -49109.1395 -26987.2500 310.0100 -125.8834 -108.7679 311759.3130 -25.3787 -25.3984 LDB: ============= START OF LOAD BALANCING ============== 18917.2 LDB: ============== END OF LOAD BALANCING =============== 18917.2 LDB: =============== DONE WITH MIGRATION ================ 18917.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18917.5 LDB: Largest compute 130 load 0.041415 is 13.8% of average load 0.300800 LDB: Average compute 0.010254 is 3.4% of average load 0.300800 LDB: TIME 18917.5 LOAD: AVG 0.3008 MAX 0.32547 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18917.5 LOAD: AVG 0.3008 MAX 0.32547 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18917.5 LOAD: AVG 0.3008 MAX 0.317257 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18917.5 LDB: =============== DONE WITH MIGRATION ================ 18917.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44696000 115.854 91.1135 11.6754 91.1135 -258.123 -85.697 11.6754 -85.697 -371.422 GPRESSURE: 44696000 -58.9537 27.8976 -81.1061 197.285 -130.622 -46.4627 -39.9254 123.958 -318.245 PRESSAVG: 44696000 -28.5466 71.2204 10.2147 71.2204 -11.0336 -38.8735 10.2147 -38.8735 4.88389 GPRESSAVG: 44696000 -30.5473 73.6717 9.60907 69.3478 -11.5139 -41.6639 10.9949 -38.7145 6.33714 TIMING: 44696000 CPU: 18916.1, 0.00857959/step Wall: 18916.1, 0.00857959/step, 12.6406 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44696000 1862.9820 10408.1834 6919.6306 85.0362 -67833.6436 -672.9425 0.0000 0.0000 21982.2522 -27248.5017 310.6903 -49230.7539 -27072.3819 310.2353 -171.2303 -169.2735 311158.8859 -11.5654 -11.9080 PRESSURE: 44696500 817.614 -226.931 217.61 -226.931 81.1561 -136.017 217.61 -136.017 -1.12357 GPRESSURE: 44696500 712.735 -167.959 246.387 -11.1955 215.186 -75.1479 -151.787 -37.2229 -21.0674 PRESSAVG: 44696500 -38.7693 8.86371 -29.4629 8.86371 46.5965 -32.7086 -29.4629 -32.7086 4.65079 GPRESSAVG: 44696500 -40.4133 8.78904 -25.4684 9.8454 47.6941 -30.6002 -27.9689 -33.6147 2.48727 TIMING: 44696500 CPU: 18920.3, 0.00847653/step Wall: 18920.3, 0.00847653/step, 12.4876 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44696500 1880.1303 10281.1126 6917.8947 82.6308 -67563.3290 -603.3684 0.0000 0.0000 21928.4683 -27076.4608 309.9301 -49004.9290 -26901.1208 310.1692 299.2156 302.2845 310941.8351 4.1593 3.2560 PRESSURE: 44697000 -547.983 -131.304 -155.87 -131.304 -233.226 418.12 -155.87 418.12 40.0454 GPRESSURE: 44697000 -535.331 9.96463 -222.9 -69.7241 -131.566 391.985 -152.854 134.992 -81.2529 PRESSAVG: 44697000 -48.5172 18.8221 -30.6923 18.8221 11.5526 -52.3076 -30.6923 -52.3076 -18.6123 GPRESSAVG: 44697000 -47.9134 19.3497 -29.5194 18.4222 10.7147 -51.7715 -31.7217 -52.6378 -15.8285 TIMING: 44697000 CPU: 18924.6, 0.00852092/step Wall: 18924.6, 0.00852092/step, 12.5518 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44697000 1912.3180 10331.9104 6911.2626 87.8166 -67690.4824 -641.6298 0.0000 0.0000 21990.6031 -27098.2015 310.8083 -49088.8046 -26924.7977 311.3747 -247.0547 -249.3833 310969.0334 -18.5256 -17.6757 PRESSURE: 44697500 97.562 79.6817 158.549 79.6817 70.4422 -115.498 158.549 -115.498 -293.663 GPRESSURE: 44697500 159.377 156.643 156.526 58.7743 181.196 -95.8963 374.951 -42.7016 -371.487 PRESSAVG: 44697500 -40.1891 -20.6646 -29.5889 -20.6646 -28.7822 -8.71854 -29.5889 -8.71854 -20.0193 GPRESSAVG: 44697500 -41.3169 -19.0859 -30.4913 -19.2987 -30.3368 -10.3021 -30.6505 -8.76803 -23.4626 TIMING: 44697500 CPU: 18928.8, 0.00845073/step Wall: 18928.8, 0.00845073/step, 12.4472 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44697500 1834.5489 10430.0959 6888.8156 96.0867 -67584.0597 -678.7727 0.0000 0.0000 22049.2170 -26964.0683 311.6368 -49013.2853 -26780.5790 310.9213 -41.8864 -10.3049 312408.9888 -29.6635 -31.7055 LDB: ============= START OF LOAD BALANCING ============== 18930.8 LDB: ============== END OF LOAD BALANCING =============== 18930.8 LDB: =============== DONE WITH MIGRATION ================ 18930.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18931.1 LDB: Largest compute 130 load 0.043151 is 14.3% of average load 0.300824 LDB: Average compute 0.010210 is 3.4% of average load 0.300824 LDB: TIME 18931.1 LOAD: AVG 0.300824 MAX 0.327967 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18931.1 LOAD: AVG 0.300824 MAX 0.327967 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18931.1 LOAD: AVG 0.300824 MAX 0.317191 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18931.1 LDB: =============== DONE WITH MIGRATION ================ 18931.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44698000 -10.3155 -62.1631 -499.747 -62.1631 -739.956 189.898 -499.747 189.898 -411.615 GPRESSURE: 44698000 -29.1801 -46.1029 -543.772 -9.84862 -731.629 329.275 -346.909 422.314 -337.456 PRESSAVG: 44698000 -41.5254 13.0783 -16.523 13.0783 24.0773 -40.0919 -16.523 -40.0919 -18.9053 GPRESSAVG: 44698000 -43.1279 11.8883 -16.3534 13.2421 21.8275 -40.6923 -17.8594 -42.1346 -20.4719 TIMING: 44698000 CPU: 18933.1, 0.00854192/step Wall: 18933.1, 0.00854192/step, 12.5804 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44698000 1947.5547 10475.0279 6941.1810 85.6202 -67647.1697 -803.1632 0.0000 0.0000 22110.4529 -26890.4961 312.5022 -49000.9490 -26721.9610 311.4512 -387.2953 -366.0881 311363.1434 -12.1178 -13.9241 PRESSURE: 44698500 -0.437527 -41.747 -505.85 -41.747 -271.987 -195.488 -505.85 -195.488 -90.5035 GPRESSURE: 44698500 109.685 -131.891 -393.496 103.72 -373.843 -314.818 -426.927 -183.196 -16.7901 PRESSAVG: 44698500 -5.05654 -34.0991 4.85455 -34.0991 -19.944 -49.2085 4.85455 -49.2085 34.9224 GPRESSAVG: 44698500 -4.50556 -34.5218 4.97215 -34.6336 -19.9463 -48.6113 5.48236 -48.0623 34.8455 TIMING: 44698500 CPU: 18937.3, 0.00849177/step Wall: 18937.3, 0.00849177/step, 12.5053 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44698500 1856.5813 10221.2457 6848.2000 81.0533 -67381.1714 -590.8540 0.0000 0.0000 21831.7667 -27133.1784 308.5634 -48964.9451 -26971.3710 311.5734 -120.9760 -93.6493 312604.9249 3.3073 3.4645 PRESSURE: 44699000 -370.665 72.6525 67.0349 72.6525 -255.539 -4.5615 67.0349 -4.5615 4.62972 GPRESSURE: 44699000 -177.229 147.671 151.572 51.3985 -293.648 -76.0141 52.1485 -0.278731 -119.657 PRESSAVG: 44699000 21.8725 10.3842 12.8646 10.3842 -25.8808 -35.0726 12.8646 -35.0726 -4.81556 GPRESSAVG: 44699000 22.1462 10.8527 13.8354 9.32297 -26.8838 -35.2971 9.45199 -37.0155 -4.6379 TIMING: 44699000 CPU: 18941.6, 0.00849714/step Wall: 18941.6, 0.00849714/step, 12.512 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44699000 1938.0935 10271.4721 6845.8654 78.5260 -67618.8469 -647.8443 0.0000 0.0000 22035.4365 -27097.2977 311.4420 -49132.7343 -26934.0707 310.4923 -207.1915 -196.8445 311798.7765 -2.9413 -3.1252 LDB: ============= START OF LOAD BALANCING ============== 18944.4 LDB: ============== END OF LOAD BALANCING =============== 18944.4 LDB: =============== DONE WITH MIGRATION ================ 18944.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18944.7 LDB: Largest compute 130 load 0.044846 is 15.0% of average load 0.299776 LDB: Average compute 0.010209 is 3.4% of average load 0.299776 LDB: TIME 18944.7 LOAD: AVG 0.299776 MAX 0.324583 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18944.7 LOAD: AVG 0.299776 MAX 0.324583 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18944.7 LOAD: AVG 0.299776 MAX 0.316196 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18944.7 LDB: =============== DONE WITH MIGRATION ================ 18944.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44699500 2.09588 -135.738 109.378 -135.738 -120.817 17.0605 109.378 17.0605 -304.262 GPRESSURE: 44699500 -96.7517 -123.743 -35.4039 -62.6423 45.4862 162.745 339.702 -140.814 -297.486 PRESSAVG: 44699500 18.06 -9.31172 -14.6948 -9.31172 24.7558 -56.768 -14.6948 -56.768 30.5475 GPRESSAVG: 44699500 16.627 -9.05004 -15.2463 -9.94641 23.561 -58.6025 -14.6545 -55.7008 28.9329 TIMING: 44699500 CPU: 18945.8, 0.00845082/step Wall: 18945.8, 0.00845083/step, 12.4427 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44699500 1894.9066 10416.3910 6836.3626 74.1313 -67715.7880 -686.4086 0.0000 0.0000 22115.7606 -27064.6445 312.5773 -49180.4051 -26897.3841 311.0051 -140.9944 -116.2505 310180.3069 24.4544 23.0403 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 90.7071 -55.6772 158.87 -55.6772 -541.369 18.9299 158.87 18.9299 -331.516 GPRESSURE: 44700000 -80.3111 -176.797 231.611 -130.671 -435.857 6.70875 89.6571 -19.847 -195.682 PRESSAVG: 44700000 46.7071 -55.6995 -30.3162 -55.6995 -44.0377 -4.47244 -30.3162 -4.47244 27.8795 GPRESSAVG: 44700000 45.6979 -55.4241 -27.9297 -57.0583 -43.5965 -1.55651 -30.975 -5.98237 28.9691 TIMING: 44700000 CPU: 18950.1, 0.00854565/step Wall: 18950.1, 0.00854565/step, 12.5811 hours remaining, 3862.847656 MB of memory 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 1845.2062 10433.7680 6860.5552 83.5400 -67692.8890 -556.6656 0.0000 0.0000 21967.9868 -27058.4984 310.4887 -49026.4851 -26872.7353 311.7589 -260.7259 -237.2834 311892.4122 10.1829 10.3568 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44700000 PRESSURE: 44700500 -471.985 -3.77148 91.4261 -3.77148 184.219 125.303 91.4261 125.303 533.44 GPRESSURE: 44700500 -216.797 -20.296 107.064 -96.5232 -62.3573 282.225 285.047 -69.042 552.035 PRESSAVG: 44700500 71.7141 4.60406 23.2039 4.60406 -71.2411 24.3483 23.2039 24.3483 32.3001 GPRESSAVG: 44700500 72.0008 3.08912 23.2074 6.50903 -71.6604 24.4157 24.1393 25.5191 34.2966 TIMING: 44700500 CPU: 18954.3, 0.00847731/step Wall: 18954.3, 0.00847731/step, 12.4793 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44700500 1902.2965 10382.9680 6883.4323 84.9268 -67837.7840 -640.8478 0.0000 0.0000 22026.4122 -27198.5959 311.3144 -49225.0081 -27031.5475 310.8481 81.8915 90.9600 310002.4394 10.9244 11.5457 LDB: ============= START OF LOAD BALANCING ============== 18958 LDB: ============== END OF LOAD BALANCING =============== 18958 LDB: =============== DONE WITH MIGRATION ================ 18958 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18958.3 LDB: Largest compute 128 load 0.043281 is 14.4% of average load 0.300321 LDB: Average compute 0.010242 is 3.4% of average load 0.300321 LDB: TIME 18958.3 LOAD: AVG 0.300321 MAX 0.332906 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18958.3 LOAD: AVG 0.300321 MAX 0.332906 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18958.3 LOAD: AVG 0.300321 MAX 0.31677 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18958.3 LDB: =============== DONE WITH MIGRATION ================ 18958.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44701000 212.863 170.311 377.92 170.311 199.97 -182.54 377.92 -182.54 -225.414 GPRESSURE: 44701000 232.712 182.706 166.583 129.746 278.238 -263.908 306.79 -111.49 -271.889 PRESSAVG: 44701000 59.0303 31.2395 -21.8443 31.2395 -57.4389 -21.5076 -21.8443 -21.5076 -22.7346 GPRESSAVG: 44701000 59.5414 33.9955 -21.0537 31.579 -56.098 -23.373 -21.506 -19.9424 -23.9854 TIMING: 44701000 CPU: 18958.6, 0.00850713/step Wall: 18958.6, 0.00850713/step, 12.522 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44701000 1875.8207 10387.1269 6843.1157 74.8472 -68030.3824 -497.0209 0.0000 0.0000 21923.0165 -27423.4764 309.8531 -49346.4928 -27254.1036 310.1559 62.4727 79.6868 309954.7522 -7.0478 -6.8474 PRESSURE: 44701500 15.0264 332.955 -82.1983 332.955 -381.1 63.4774 -82.1983 63.4774 -650.265 GPRESSURE: 44701500 -71.3678 362.567 -23.2712 381.407 -468.066 211.292 -173.296 -67.7639 -438.594 PRESSAVG: 44701500 58.4567 23.9225 -22.845 23.9225 -45.0358 -62.9158 -22.845 -62.9158 20.6482 GPRESSAVG: 44701500 55.8491 23.1975 -23.4277 22.2537 -42.9293 -63.5074 -23.3641 -64.1694 24.7575 TIMING: 44701500 CPU: 18962.8, 0.00852656/step Wall: 18962.8, 0.00852656/step, 12.5494 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44701500 1946.5976 10360.8024 6857.5188 80.4704 -67962.3883 -640.2157 0.0000 0.0000 21804.3528 -27552.8621 308.1759 -49357.2149 -27377.1448 310.3712 -338.7794 -326.0092 310192.2511 11.3564 12.5591 PRESSURE: 44702000 -196.343 138.056 24.7366 138.056 -398.867 90.4014 24.7366 90.4014 100.336 GPRESSURE: 44702000 -74.2122 4.92153 83.7282 296.32 -415.752 165.451 26.0834 36.5651 31.3884 PRESSAVG: 44702000 -9.24942 14.0979 10.9841 14.0979 -2.27007 11.5625 10.9841 11.5625 5.83616 GPRESSAVG: 44702000 -8.525 14.7492 10.8916 14.846 0.120807 12.2143 10.7082 12.1299 5.58453 TIMING: 44702000 CPU: 18967.1, 0.00854406/step Wall: 18967.1, 0.00854406/step, 12.574 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44702000 1896.2613 10456.1827 6895.3458 71.2300 -67914.1783 -770.6288 0.0000 0.0000 21837.2284 -27528.5589 308.6406 -49365.7873 -27358.1652 309.7453 -164.9580 -152.8587 310104.8157 -1.8944 -0.9399 LDB: ============= START OF LOAD BALANCING ============== 18971.6 LDB: ============== END OF LOAD BALANCING =============== 18971.6 LDB: =============== DONE WITH MIGRATION ================ 18971.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18972 LDB: Largest compute 3088 load 0.043405 is 14.5% of average load 0.300316 LDB: Average compute 0.010270 is 3.4% of average load 0.300316 LDB: TIME 18972 LOAD: AVG 0.300316 MAX 0.322723 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18972 LOAD: AVG 0.300316 MAX 0.322723 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18972 LOAD: AVG 0.300316 MAX 0.315695 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18972 LDB: =============== DONE WITH MIGRATION ================ 18972 Info: useSync: 1 useProxySync: 0 PRESSURE: 44702500 -232.4 -121.194 63.9517 -121.194 -55.063 253.646 63.9517 253.646 -333.178 GPRESSURE: 44702500 -216.273 -262.539 -88.6649 32.2371 -156.171 362.024 166.162 194.006 -138.068 PRESSAVG: 44702500 82.096 -72.3934 2.29783 -72.3934 -49.062 -47.9299 2.29783 -47.9299 35.7632 GPRESSAVG: 44702500 82.6907 -72.432 1.68037 -75.2619 -50.4903 -47.924 3.93471 -48.5747 37.0963 TIMING: 44702500 CPU: 18971.4, 0.00853962/step Wall: 18971.4, 0.00853962/step, 12.5663 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44702500 1863.8944 10174.1507 6841.7977 80.7148 -67778.0694 -606.7401 0.0000 0.0000 21854.8717 -27569.3802 308.8899 -49424.2519 -27391.3892 308.1095 -206.8804 -170.1708 311511.8516 22.9324 23.0989 PRESSURE: 44703000 315.197 41.4851 164.264 41.4851 414.477 55.7803 164.264 55.7803 54.486 GPRESSURE: 44703000 231.475 -91.2993 92.9992 -72.8885 464.891 87.7664 42.3452 11.6954 173.542 PRESSAVG: 44703000 22.7045 24.6186 12.9059 24.6186 -51.7557 12.4775 12.9059 12.4775 -3.24202 GPRESSAVG: 44703000 22.8503 23.1426 11.8312 24.9763 -52.2697 12.0044 10.2614 10.9239 -3.33994 TIMING: 44703000 CPU: 18975.6, 0.00852344/step Wall: 18975.6, 0.00852344/step, 12.5413 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44703000 1832.5323 10302.3332 6894.0393 85.0451 -68177.6266 -439.1009 0.0000 0.0000 22048.1284 -27454.6491 311.6214 -49502.7775 -27278.0319 308.9864 261.3866 289.9696 310905.9443 -10.7644 -10.9198 PRESSURE: 44703500 651.052 208.93 320.027 208.93 -10.657 -93.8003 320.027 -93.8003 -60.6162 GPRESSURE: 44703500 463.704 102.185 332.435 13.9981 195.448 -42.7299 133.257 -379.996 11.9663 PRESSAVG: 44703500 72.719 -8.26695 -29.8789 -8.26695 -50.5084 -46.0605 -29.8789 -46.0605 5.43529 GPRESSAVG: 44703500 70.8119 -8.85206 -30.9996 -10.3649 -50.0041 -44.9841 -25.6497 -47.6734 6.08561 TIMING: 44703500 CPU: 18979.9, 0.00851231/step Wall: 18979.9, 0.00851231/step, 12.5237 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44703500 1863.3301 10408.1616 6873.0278 81.8318 -67850.3588 -558.3944 0.0000 0.0000 21964.6858 -27217.7161 310.4420 -49182.4020 -27045.0574 310.8885 193.2595 223.7060 310749.9197 9.2153 8.9645 LDB: ============= START OF LOAD BALANCING ============== 18985.3 LDB: ============== END OF LOAD BALANCING =============== 18985.3 LDB: =============== DONE WITH MIGRATION ================ 18985.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18985.6 LDB: Largest compute 1400 load 0.043732 is 14.6% of average load 0.299201 LDB: Average compute 0.010230 is 3.4% of average load 0.299201 LDB: TIME 18985.6 LOAD: AVG 0.299201 MAX 0.325303 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.85 MB LDB: TIME 18985.6 LOAD: AVG 0.299201 MAX 0.325303 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: TIME 18985.6 LOAD: AVG 0.299201 MAX 0.315601 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3862.85 MB LDB: ============== END OF LOAD BALANCING =============== 18985.6 LDB: =============== DONE WITH MIGRATION ================ 18985.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44704000 -146.409 -445.361 185.016 -445.361 -948.195 203.587 185.016 203.587 488.735 GPRESSURE: 44704000 -311.179 -348.524 105.887 -357.136 -725.215 265.923 80.1827 106.224 445.586 PRESSAVG: 44704000 45.8914 32.4769 -20.829 32.4769 -39.8923 17.1582 -20.829 17.1582 -10.3878 GPRESSAVG: 44704000 45.146 35.9117 -20.1453 32.1232 -40.4965 16.1147 -23.5524 17.481 -11.6052 TIMING: 44704000 CPU: 18984.1, 0.00851974/step Wall: 18984.1, 0.00851975/step, 12.5335 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44704000 1900.1669 10399.4552 6928.9860 71.0958 -68043.7045 -609.2106 0.0000 0.0000 21908.4921 -27444.7192 309.6478 -49353.2112 -27268.4028 311.3342 -201.9564 -196.9360 311060.6439 -1.4629 -2.3186 PRESSURE: 44704500 -385.528 -50.19 -140.202 -50.19 -249.713 -179.614 -140.202 -179.614 215.452 GPRESSURE: 44704500 -331.969 -83.8344 -126.388 45.0919 -381.957 -203.924 20.0945 -68.2397 304.261 PRESSAVG: 44704500 34.67 -27.0073 7.04583 -27.0073 -94.1773 -16.5954 7.04583 -16.5954 0.753325 GPRESSAVG: 44704500 36.6534 -26.3809 8.50898 -28.8117 -95.9209 -17.5676 7.31764 -18.2225 -0.783137 TIMING: 44704500 CPU: 18988.4, 0.00847805/step Wall: 18988.4, 0.00847805/step, 12.471 hours remaining, 3862.847656 MB of memory in use. ENERGY: 44704500 1872.9752 10272.5284 6864.5871 68.2107 -67814.2768 -629.2966 0.0000 0.0000 22059.1492 -27306.1228 311.7771 -49365.2720 -27136.7287 309.4457 -139.9297 -136.5549 312280.6487 -19.5847 -20.0169 WRITING COORDINATES TO DCD FILE AT STEP 44705000 WRITING COORDINATES TO RESTART FILE AT STEP 44705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44705000 69.0983 316.505 -315.747 316.505 -111.741 -32.7828 -315.747 -32.7828 -169.876 GPRESSURE: 44705000 308.819 357.908 -301.733 356.749 -251.769 -128.8 -341.488 -209.819 -271.462 PRESSAVG: 44705000 43.3204 -8.58019 -13.225 -8.58019 -20.6025 -74.1306 -13.225 -74.1306 9.61014 GPRESSAVG: 44705000 42.4967 -7.80951 -13.8324 -9.07928 -20.1689 -74.9248 -14.5025 -69.9448 9.81607 TIMING: 44705000 CPU: 18992.6, 0.0084838/step Wall: 18992.6, 0.0084838/step, 12.4783 hours remaining, 3868.847656 MB of memory 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 1852.7500 10321.7011 6874.6791 74.7281 -67895.2127 -544.2996 0.0000 0.0000 22077.5975 -27238.0564 312.0379 -49315.6539 -27058.7084 310.3745 -70.8396 -71.4704 311576.6606 10.7760 10.7146 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44705000 PRESSURE: 44705500 -382.214 175.824 -130.305 175.824 -455.48 -302.854 -130.305 -302.854 -326.686 GPRESSURE: 44705500 -333.722 109.697 -353.097 220.11 -309.769 -437.832 -46.7534 -63.7141 -426.804 PRESSAVG: 44705500 18.9764 -9.98421 -22.6455 -9.98421 -22.0011 1.81927 -22.6455 1.81927 -5.77313 GPRESSAVG: 44705500 18.6441 -11.5215 -23.1325 -10.4341 -23.2221 1.62191 -21.7311 2.76533 -6.95736 TIMING: 44705500 CPU: 18996.9, 0.00847153/step Wall: 18996.9, 0.00847153/step, 12.459 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44705500 1876.4468 10371.5554 6854.3346 90.9379 -67752.9107 -696.3651 0.0000 0.0000 21865.0600 -27390.9411 309.0339 -49256.0011 -27216.2226 310.2297 -388.1265 -356.7652 310371.7794 -2.9326 -3.8451 LDB: ============= START OF LOAD BALANCING ============== 18998.8 LDB: ============== END OF LOAD BALANCING =============== 18998.8 LDB: =============== DONE WITH MIGRATION ================ 18998.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18999.2 LDB: Largest compute 130 load 0.042578 is 14.1% of average load 0.301919 LDB: Average compute 0.010274 is 3.4% of average load 0.301919 LDB: TIME 18999.2 LOAD: AVG 0.301919 MAX 0.326696 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 18999.2 LOAD: AVG 0.301919 MAX 0.326696 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 18999.2 LOAD: AVG 0.301919 MAX 0.318404 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 18999.2 LDB: =============== DONE WITH MIGRATION ================ 18999.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44706000 650.428 12.2549 25.7278 12.2549 -167.212 267.809 25.7278 267.809 439.998 GPRESSURE: 44706000 605.495 37.6615 80.7379 232.936 -74.5391 137.22 333.226 167.312 515.522 PRESSAVG: 44706000 74.6829 21.1852 -0.24527 21.1852 -76.6237 -8.12092 -0.24527 -8.12092 17.8441 GPRESSAVG: 44706000 73.2427 22.6561 0.192541 20.3713 -74.3779 -9.19754 -0.836586 -7.08475 16.1669 TIMING: 44706000 CPU: 19001.1, 0.00850463/step Wall: 19001.1, 0.00850463/step, 12.5065 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44706000 1894.3385 10336.4814 6860.0912 83.7516 -67788.3939 -563.2202 0.0000 0.0000 21879.1235 -27297.8278 309.2327 -49176.9513 -27125.3215 310.0853 307.7381 348.8261 310885.7822 5.3011 5.0105 PRESSURE: 44706500 343.375 -158.015 28.3715 -158.015 -8.79705 -162.887 28.3715 -162.887 222.025 GPRESSURE: 44706500 355.906 -155.717 89.4374 -60.0128 -44.7243 -147.18 -62.8196 -163.453 287.155 PRESSAVG: 44706500 148.959 -42.4334 -68.4814 -42.4334 -68.1735 -10.3757 -68.4814 -10.3757 23.0095 GPRESSAVG: 44706500 148.145 -42.4312 -66.9004 -43.0034 -68.5016 -9.86765 -69.578 -13.8326 22.7293 TIMING: 44706500 CPU: 19005.3, 0.00846428/step Wall: 19005.3, 0.00846428/step, 12.446 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44706500 1875.0725 10421.8939 6876.7907 80.3537 -68134.5046 -459.5230 0.0000 0.0000 22008.3593 -27331.5576 311.0593 -49339.9168 -27166.6048 309.4584 185.5341 199.4456 310378.4493 34.5982 34.1242 PRESSURE: 44707000 48.5486 -194.72 -193.948 -194.72 193.587 192.8 -193.948 192.8 531.924 GPRESSURE: 44707000 79.3004 -283.699 -236.797 -155.501 148.981 161.15 -101.041 114.099 540.513 PRESSAVG: 44707000 -32.7831 -75.5769 -43.6306 -75.5769 -16.0169 -39.2036 -43.6306 -39.2036 -6.90287 GPRESSAVG: 44707000 -36.0596 -75.6801 -44.6962 -76.0173 -14.9905 -37.9459 -43.6137 -38.1059 -6.55542 TIMING: 44707000 CPU: 19009.6, 0.00846248/step Wall: 19009.6, 0.00846248/step, 12.4422 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44707000 1873.0306 10523.1181 6844.3043 82.6969 -67886.6822 -557.9949 0.0000 0.0000 22019.3925 -27102.1347 311.2152 -49121.5271 -26931.3299 311.1648 258.0199 256.2649 310935.3697 -18.5676 -19.2018 LDB: ============= START OF LOAD BALANCING ============== 19012.4 LDB: ============== END OF LOAD BALANCING =============== 19012.4 LDB: =============== DONE WITH MIGRATION ================ 19012.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19012.7 LDB: Largest compute 1532 load 0.045619 is 15.2% of average load 0.299835 LDB: Average compute 0.010270 is 3.4% of average load 0.299835 LDB: TIME 19012.7 LOAD: AVG 0.299835 MAX 0.321381 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19012.7 LOAD: AVG 0.299835 MAX 0.321381 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19012.7 LOAD: AVG 0.299835 MAX 0.316117 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19012.7 LDB: =============== DONE WITH MIGRATION ================ 19012.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44707500 -239.416 -175.682 116.75 -175.682 -356.69 -10.0427 116.75 -10.0427 -549.917 GPRESSURE: 44707500 -354.467 -189.213 25.4945 -116.298 -304.558 62.6905 -31.0427 -16.2379 -488.558 PRESSAVG: 44707500 29.352 -34.3427 -37.2716 -34.3427 -22.1738 12.9937 -37.2716 12.9937 -10.887 GPRESSAVG: 44707500 29.2033 -36.5584 -34.9784 -34.3689 -21.519 10.8451 -37.3746 13.7694 -11.7335 TIMING: 44707500 CPU: 19013.8, 0.00846498/step Wall: 19013.8, 0.00846498/step, 12.4447 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44707500 1915.6745 10409.3359 6889.6428 81.6185 -67659.4163 -796.2900 0.0000 0.0000 21849.6057 -27309.8289 308.8155 -49159.4346 -27132.2893 310.3725 -382.0076 -382.5276 311293.4420 -1.2363 -1.3497 PRESSURE: 44708000 -87.992 182.459 304.565 182.459 -370.822 -151.555 304.565 -151.555 760.568 GPRESSURE: 44708000 -8.35381 279.461 329.007 262.355 -375.912 -113.606 227.125 151.897 696.845 PRESSAVG: 44708000 -28.5997 0.93224 -47.8034 0.93224 -21.6158 39.0739 -47.8034 39.0739 -8.04028 GPRESSAVG: 44708000 -26.9121 0.606607 -48.7436 1.02802 -20.8881 40.7984 -45.6592 38.2441 -8.7949 TIMING: 44708000 CPU: 19018, 0.00845246/step Wall: 19018, 0.00845246/step, 12.4251 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44708000 1861.0376 10410.9579 6876.9268 86.9832 -67761.1282 -590.9490 0.0000 0.0000 21867.5191 -27248.6526 309.0687 -49116.1717 -27074.3994 310.3892 100.5844 104.1930 310066.8327 -19.4186 -18.8650 PRESSURE: 44708500 -97.4916 4.44008 280.395 4.44008 -236.964 116.878 280.395 116.878 -319.852 GPRESSURE: 44708500 -111.392 140.472 167.171 71.5971 -313.66 -7.58647 339.661 219.54 -213.795 PRESSAVG: 44708500 37.8827 -5.08095 -10.8999 -5.08095 -23.9944 -74.6673 -10.8999 -74.6673 -26.0395 GPRESSAVG: 44708500 36.8758 -4.8774 -9.49044 -4.87223 -24.6099 -76.2554 -11.412 -75.7604 -23.6833 TIMING: 44708500 CPU: 19022.3, 0.00843136/step Wall: 19022.3, 0.00843136/step, 12.3929 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44708500 1835.1279 10489.4449 6889.0179 78.2249 -67558.9307 -784.0013 0.0000 0.0000 22061.3416 -26989.7748 311.8081 -49051.1164 -26808.1534 310.8041 -218.1026 -212.9489 311070.7662 -4.0504 -3.8058 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 140 load 0.042218 is 14.0% of average load 0.301932 LDB: Average compute 0.010296 is 3.4% of average load 0.301932 LDB: TIME 19026.3 LOAD: AVG 0.301932 MAX 0.324751 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19026.3 LOAD: AVG 0.301932 MAX 0.324751 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19026.3 LOAD: AVG 0.301932 MAX 0.318534 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19026.3 LDB: =============== DONE WITH MIGRATION ================ 19026.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44709000 86.8114 296.991 70.7666 296.991 538.134 -388.435 70.7666 -388.435 790.735 GPRESSURE: 44709000 153.008 218.103 176.938 201.498 552.615 -459.783 127.737 -253.915 761.263 PRESSAVG: 44709000 -38.8163 -17.7663 -9.8782 -17.7663 30.7394 -26.5889 -9.8782 -26.5889 8.41265 GPRESSAVG: 44709000 -38.1015 -18.649 -10.5126 -19.101 31.4234 -26.1096 -8.07992 -28.1406 7.83577 TIMING: 44709000 CPU: 19026.5, 0.00847911/step Wall: 19026.5, 0.00847911/step, 12.4619 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44709000 1802.5421 10469.2297 6893.4239 76.4387 -68091.7492 -277.6455 0.0000 0.0000 21899.7778 -27227.9825 309.5246 -49127.7603 -27051.5085 311.0114 471.8937 488.9621 311211.6315 0.1119 0.3859 PRESSURE: 44709500 -185.174 -21.7042 -211.85 -21.7042 -349.721 67.4779 -211.85 67.4779 -351.049 GPRESSURE: 44709500 -109.865 -57.1136 -125.412 -46.7876 -413.825 -44.3454 -125.631 72.6537 -307.048 PRESSAVG: 44709500 -3.01292 35.3121 21.7947 35.3121 24.3517 -44.2931 21.7947 -44.2931 17.3285 GPRESSAVG: 44709500 -3.75512 34.4334 21.2431 36.2248 25.9009 -44.5564 22.3813 -44.0899 18.1945 TIMING: 44709500 CPU: 19030.7, 0.00849997/step Wall: 19030.7, 0.00849997/step, 12.4914 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44709500 1886.5498 10376.2803 6832.8047 84.2571 -67656.6181 -698.7491 0.0000 0.0000 22130.1026 -27045.3727 312.7800 -49175.4753 -26872.9127 311.4022 -295.3148 -276.9127 311659.7767 12.8891 13.4468 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 -206.458 514.231 63.3067 514.231 -914.605 211.281 63.3067 211.281 151.649 GPRESSURE: 44710000 -39.579 326.2 32.6114 174.688 -896.363 347.997 -4.30751 296.915 35.6463 PRESSAVG: 44710000 25.4553 -21.555 -30.9005 -21.555 5.76561 -2.19299 -30.9005 -2.19299 -2.69052 GPRESSAVG: 44710000 27.4685 -22.0887 -32.233 -23.422 5.46898 -2.7164 -30.8366 -2.48982 -3.86779 TIMING: 44710000 CPU: 19035, 0.00845208/step Wall: 19035, 0.00845208/step, 12.4199 hours remaining, 3868.847656 MB of memory 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 1906.0387 10510.5113 6879.8072 103.2691 -67681.2781 -728.6552 0.0000 0.0000 21892.2484 -27118.0586 309.4182 -49010.3070 -26947.9918 312.0501 -323.1379 -300.0987 310954.2148 9.5101 9.6899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44710000 LDB: ============= START OF LOAD BALANCING ============== 19039.5 LDB: ============== END OF LOAD BALANCING =============== 19039.5 LDB: =============== DONE WITH MIGRATION ================ 19039.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19039.8 LDB: Largest compute 3258 load 0.042142 is 14.0% of average load 0.300261 LDB: Average compute 0.010223 is 3.4% of average load 0.300261 LDB: TIME 19039.8 LOAD: AVG 0.300261 MAX 0.330211 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19039.8 LOAD: AVG 0.300261 MAX 0.330211 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19039.8 LOAD: AVG 0.300261 MAX 0.316652 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19039.8 LDB: =============== DONE WITH MIGRATION ================ 19039.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44710500 -399.088 -341.77 190.782 -341.77 -322.377 70.5199 190.782 70.5199 -378.921 GPRESSURE: 44710500 -408.062 -404.994 109.686 -525.301 -355.572 -10.8867 113.949 112.081 -300.951 PRESSAVG: 44710500 54.5206 -71.3663 -52.5408 -71.3663 -6.99773 -24.9697 -52.5408 -24.9697 15.9209 GPRESSAVG: 44710500 56.718 -73.0805 -52.6234 -71.6556 -6.176 -22.4476 -52.2454 -25.3343 14.3537 TIMING: 44710500 CPU: 19039.2, 0.00847219/step Wall: 19039.2, 0.00847219/step, 12.4482 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44710500 1876.3529 10343.5293 6907.6064 87.1986 -67621.9966 -737.1007 0.0000 0.0000 21854.9480 -27289.4621 308.8910 -49144.4101 -27125.4383 311.3778 -366.7952 -354.8618 310990.7122 21.1479 21.6319 PRESSURE: 44711000 192.459 114.075 104.929 114.075 -40.3466 -355.989 104.929 -355.989 -295.441 GPRESSURE: 44711000 178.671 403.756 94.5289 149.716 42.6446 -360.803 184.665 -305.284 -266.579 PRESSAVG: 44711000 -24.9155 -70.4576 33.5751 -70.4576 2.43672 -1.08032 33.5751 -1.08032 24.7 GPRESSAVG: 44711000 -26.0529 -70.8929 35.3809 -69.8164 4.19665 -2.60603 31.3761 -2.30827 25.5583 TIMING: 44711000 CPU: 19043.4, 0.00842622/step Wall: 19043.4, 0.00842622/step, 12.3795 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44711000 1870.5099 10157.1235 6853.1885 77.9259 -67979.9369 -511.7512 0.0000 0.0000 22077.6145 -27455.3259 312.0381 -49532.9404 -27273.8967 310.1223 -47.7761 -15.0877 310642.0025 0.7404 1.2340 PRESSURE: 44711500 -167.986 127.404 224.562 127.404 -159.998 207.295 224.562 207.295 -484.938 GPRESSURE: 44711500 -180.472 169.949 218.374 122.788 -218.875 201.653 161.117 117.591 -335.031 PRESSAVG: 44711500 38.8344 26.2462 -8.38987 26.2462 -76.0194 19.1217 -8.38987 19.1217 -2.32109 GPRESSAVG: 44711500 38.4034 26.9063 -11.6519 27.179 -77.5074 19.7483 -7.95203 20.8823 -3.54951 TIMING: 44711500 CPU: 19047.7, 0.00850486/step Wall: 19047.7, 0.00850486/step, 12.4939 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44711500 1869.2975 10446.2737 6846.2514 83.9623 -67922.9726 -494.8508 0.0000 0.0000 21947.9802 -27224.0583 310.2059 -49172.0385 -27048.9534 309.5735 -270.9739 -244.7924 311756.9129 -13.1687 -14.2179 LDB: ============= START OF LOAD BALANCING ============== 19053 LDB: ============== END OF LOAD BALANCING =============== 19053 LDB: =============== DONE WITH MIGRATION ================ 19053 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19053.4 LDB: Largest compute 3054 load 0.043054 is 14.3% of average load 0.301045 LDB: Average compute 0.010238 is 3.4% of average load 0.301045 LDB: TIME 19053.4 LOAD: AVG 0.301045 MAX 0.324174 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19053.4 LOAD: AVG 0.301045 MAX 0.324174 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19053.4 LOAD: AVG 0.301045 MAX 0.317039 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19053.4 LDB: =============== DONE WITH MIGRATION ================ 19053.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44712000 -257.805 4.94725 -318.248 4.94725 104.271 -45.9144 -318.248 -45.9144 -35.5574 GPRESSURE: 44712000 -248.846 4.23632 -441.478 -34.1065 79.4812 -57.4485 -187.678 8.97103 58.7849 PRESSAVG: 44712000 -3.45805 -9.3147 -42.8034 -9.3147 -17.18 -13.3558 -42.8034 -13.3558 -18.8851 GPRESSAVG: 44712000 -3.47669 -11.5492 -43.0706 -10.7315 -18.5138 -12.4016 -42.1214 -14.6601 -17.3686 TIMING: 44712000 CPU: 19051.9, 0.00845968/step Wall: 19051.9, 0.00845968/step, 12.4263 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44712000 1912.8807 10438.5653 6891.2654 105.9868 -67840.3957 -621.0581 0.0000 0.0000 22024.0113 -27088.7443 311.2805 -49112.7556 -26915.5519 311.4904 -63.0304 -36.8601 310745.6930 -13.1744 -13.1197 PRESSURE: 44712500 587.387 21.0323 -437.824 21.0323 -186.501 244.305 -437.824 244.305 -241.169 GPRESSURE: 44712500 542.248 17.3426 -381.8 46.7325 -163.629 236.798 -383.155 166.316 -109.343 PRESSAVG: 44712500 38.625 -82.1121 -32.1241 -82.1121 -2.08766 -16.4049 -32.1241 -16.4049 20.2069 GPRESSAVG: 44712500 40.2892 -85.6573 -31.3307 -81.2704 -2.44224 -17.3557 -29.5596 -17.0684 19.178 TIMING: 44712500 CPU: 19056.1, 0.00843925/step Wall: 19056.1, 0.00843925/step, 12.3952 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44712500 1842.9384 10421.1906 6868.2828 86.7099 -67666.6859 -600.3346 0.0000 0.0000 21942.2226 -27105.6763 310.1245 -49047.8989 -26934.7620 310.7730 53.2394 89.7583 311069.6277 18.9147 19.0083 PRESSURE: 44713000 -32.5053 499.307 -39.8827 499.307 -310.797 -77.4124 -39.8827 -77.4124 -445.263 GPRESSURE: 44713000 111.602 268.163 -127.411 642.962 -297.964 -176.779 -49.3121 -34.8358 -523.139 PRESSAVG: 44713000 -5.62612 -9.41756 -29.7793 -9.41756 -21.9105 24.4364 -29.7793 24.4364 6.68391 GPRESSAVG: 44713000 -6.92071 -9.59074 -29.0288 -9.34833 -22.1555 22.2876 -32.7748 22.6649 7.23924 TIMING: 44713000 CPU: 19060.3, 0.00838823/step Wall: 19060.3, 0.00838823/step, 12.319 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44713000 1894.0186 10427.9366 6851.6457 73.5759 -67797.3631 -609.2082 0.0000 0.0000 22162.6398 -26996.7546 313.2398 -49159.3944 -26823.8515 311.2835 -262.8548 -236.5004 312013.5157 -6.9509 -7.2790 PRESSURE: 44713500 296.819 48.3214 325.262 48.3214 37.0535 64.6999 325.262 64.6999 -259.033 GPRESSURE: 44713500 374.745 -114.837 230.835 193.565 54.9258 111.808 222.404 -332.729 -201.055 PRESSAVG: 44713500 10.8273 9.64904 -38.8832 9.64904 -0.945179 -42.3317 -38.8832 -42.3317 26.1949 GPRESSAVG: 44713500 10.1742 10.1661 -40.924 9.6723 0.789204 -42.7242 -36.9349 -41.0456 26.1449 TIMING: 44713500 CPU: 19064.5, 0.00841438/step Wall: 19064.5, 0.00841438/step, 12.3563 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44713500 1890.2974 10386.9646 6833.6527 78.3061 -67463.2248 -651.3075 0.0000 0.0000 21804.4505 -27120.8610 308.1773 -48925.3115 -26950.5168 311.6459 24.9464 76.2054 311990.5080 12.0257 12.3694 LDB: ============= START OF LOAD BALANCING ============== 19066.5 LDB: ============== END OF LOAD BALANCING =============== 19066.5 LDB: =============== DONE WITH MIGRATION ================ 19066.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19066.8 LDB: Largest compute 3258 load 0.043408 is 14.5% of average load 0.300124 LDB: Average compute 0.010226 is 3.4% of average load 0.300124 LDB: TIME 19066.8 LOAD: AVG 0.300124 MAX 0.322824 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19066.8 LOAD: AVG 0.300124 MAX 0.322824 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19066.8 LOAD: AVG 0.300124 MAX 0.3164 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19066.8 LDB: =============== DONE WITH MIGRATION ================ 19066.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44714000 -477.079 35.7243 -36.2182 35.7243 -617.787 -344.58 -36.2182 -344.58 -365.246 GPRESSURE: 44714000 -311.844 198.444 -10.5298 -164.348 -737.274 -207.552 -71.1242 -265.061 -338.107 PRESSAVG: 44714000 93.4901 46.5928 -10.481 46.5928 -43.9676 -58.7661 -10.481 -58.7661 4.84432 GPRESSAVG: 44714000 93.3564 43.6369 -8.89902 46.9989 -43.9757 -58.535 -10.0524 -60.0929 6.19763 TIMING: 44714000 CPU: 19068.8, 0.00849586/step Wall: 19068.8, 0.00849586/step, 12.4748 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44714000 1916.9416 10424.2868 6884.7397 91.7512 -67479.7318 -726.7615 0.0000 0.0000 21984.4182 -26904.3558 310.7209 -48888.7740 -26730.3308 311.6875 -486.7037 -462.4084 312163.0376 18.1223 18.5261 PRESSURE: 44714500 182.495 -196.712 83.7617 -196.712 408.69 168.897 83.7617 168.897 463.13 GPRESSURE: 44714500 166.38 -202.645 -21.481 -212.044 410.228 161.003 -9.88259 -44.0983 571.989 PRESSAVG: 44714500 44.7874 -70.4729 -31.3232 -70.4729 -17.2462 44.7729 -31.3232 44.7729 35.6869 GPRESSAVG: 44714500 42.7903 -69.4957 -32.2709 -70.7683 -17.517 45.0978 -31.0794 45.4845 36.0105 TIMING: 44714500 CPU: 19073, 0.00846533/step Wall: 19073, 0.00846533/step, 12.4287 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44714500 1892.5638 10315.4637 6885.9607 81.8678 -67766.7191 -465.5561 0.0000 0.0000 22007.1574 -27049.2619 311.0423 -49056.4193 -26886.0517 311.1540 351.4383 382.8658 311339.7052 21.0760 20.4279 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: 44715000 -933.286 455.38 248.679 455.38 677.496 64.2992 248.679 64.2992 496.87 GPRESSURE: 44715000 -811.054 387.364 221.379 272.722 392.175 199.286 -18.1944 76.121 663.736 PRESSAVG: 44715000 53.1278 -53.5441 -30.7851 -53.5441 -34.3583 -44.3349 -30.7851 -44.3349 -48.904 GPRESSAVG: 44715000 54.3235 -56.9856 -29.9478 -52.9403 -36.4769 -43.1351 -32.6234 -43.2405 -49.6615 TIMING: 44715000 CPU: 19077.3, 0.00858978/step Wall: 19077.3, 0.00858978/step, 12.6103 hours remaining, 3868.847656 MB of memory 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 1832.5145 10308.1744 6855.4851 85.8698 -67667.5551 -635.5781 0.0000 0.0000 22013.7371 -27207.3523 311.1353 -49221.0894 -27039.0155 310.1941 80.3602 81.6193 310567.7224 -10.0448 -10.6049 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44715000 LDB: ============= START OF LOAD BALANCING ============== 19080.1 LDB: ============== END OF LOAD BALANCING =============== 19080.1 LDB: =============== DONE WITH MIGRATION ================ 19080.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19080.5 LDB: Largest compute 1532 load 0.045705 is 15.2% of average load 0.301391 LDB: Average compute 0.010262 is 3.4% of average load 0.301391 LDB: TIME 19080.5 LOAD: AVG 0.301391 MAX 0.324835 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19080.5 LOAD: AVG 0.301391 MAX 0.324835 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19080.5 LOAD: AVG 0.301391 MAX 0.31795 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19080.5 LDB: =============== DONE WITH MIGRATION ================ 19080.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44715500 -514.284 101.947 36.8072 101.947 280.521 0.997299 36.8072 0.997299 -62.7421 GPRESSURE: 44715500 -429.94 61.8117 94.2751 87.7997 223.52 26.2532 -29.5967 4.26666 -52.6191 PRESSAVG: 44715500 50.431 -17.4384 38.461 -17.4384 -37.308 -12.4784 38.461 -12.4784 9.13703 GPRESSAVG: 44715500 49.5302 -16.502 38.6224 -16.6314 -37.9443 -12.6803 36.8934 -11.5153 8.6464 TIMING: 44715500 CPU: 19081.5, 0.00849221/step Wall: 19081.5, 0.00849221/step, 12.4659 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44715500 1875.1903 10312.9968 6924.9129 87.0573 -67655.5963 -799.8320 0.0000 0.0000 21876.8420 -27378.4289 309.2005 -49255.2710 -27201.2479 310.5388 -98.8351 -86.3467 311010.6003 7.4200 6.7441 PRESSURE: 44716000 -184.116 119.956 -211.631 119.956 -125.571 5.58108 -211.631 5.58108 -214.705 GPRESSURE: 44716000 -218.503 23.744 -225.362 135.852 -179.962 1.92082 -325.848 237.941 -116.748 PRESSAVG: 44716000 68.5158 11.6113 -24.9246 11.6113 -50.0328 -38.8387 -24.9246 -38.8387 -7.59868 GPRESSAVG: 44716000 67.2942 10.5135 -25.8549 11.6225 -49.4122 -40.0569 -24.0191 -37.9191 -7.53886 TIMING: 44716000 CPU: 19085.7, 0.00840624/step Wall: 19085.7, 0.00840624/step, 12.3385 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44716000 1879.7829 10429.1184 6914.1291 80.1592 -68175.1217 -523.2911 0.0000 0.0000 22046.1832 -27349.0400 311.5939 -49395.2232 -27179.4289 309.6953 -174.7973 -171.7376 311035.9779 3.6281 3.4477 PRESSURE: 44716500 -502.585 32.8118 73.9568 32.8118 -181.015 182.793 73.9568 182.793 -282.139 GPRESSURE: 44716500 -230.887 -101.668 3.47453 84.0864 -338.082 245.22 -132.339 136.568 -314.402 PRESSAVG: 44716500 8.9459 -9.34584 28.3433 -9.34584 -23.5727 -21.5088 28.3433 -21.5088 -10.4125 GPRESSAVG: 44716500 8.99949 -6.59985 29.1693 -9.9561 -22.2895 -20.1561 29.5739 -22.2091 -9.65397 TIMING: 44716500 CPU: 19090, 0.00843672/step Wall: 19090, 0.00843672/step, 12.3821 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44716500 1938.4218 10414.4764 6904.6509 75.7710 -68037.1026 -606.2359 0.0000 0.0000 22053.7671 -27256.2512 311.7011 -49310.0183 -27088.5210 310.6423 -321.9130 -294.4572 310358.0268 -8.3464 -7.6480 LDB: ============= START OF LOAD BALANCING ============== 19093.6 LDB: ============== END OF LOAD BALANCING =============== 19093.6 LDB: =============== DONE WITH MIGRATION ================ 19093.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19094 LDB: Largest compute 98 load 0.042087 is 14.0% of average load 0.300265 LDB: Average compute 0.010233 is 3.4% of average load 0.300265 LDB: TIME 19094 LOAD: AVG 0.300265 MAX 0.328924 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19094 LOAD: AVG 0.300265 MAX 0.328924 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19094 LOAD: AVG 0.300265 MAX 0.316446 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19094 LDB: =============== DONE WITH MIGRATION ================ 19094 Info: useSync: 1 useProxySync: 0 PRESSURE: 44717000 -525.071 -36.024 -4.57861 -36.024 -7.30307 10.7481 -4.57861 10.7481 -312.891 GPRESSURE: 44717000 -317.077 -37.8397 178.858 48.1714 -120.893 -34.4084 -116.369 -32.1232 -398.582 PRESSAVG: 44717000 51.0069 -19.3426 -25.6698 -19.3426 27.0967 -23.8975 -25.6698 -23.8975 10.0161 GPRESSAVG: 44717000 51.9737 -18.1926 -25.4566 -20.3648 28.3118 -23.8967 -26.8543 -22.0415 7.3064 TIMING: 44717000 CPU: 19094.2, 0.00847986/step Wall: 19094.2, 0.00847986/step, 12.4442 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44717000 1844.4995 10439.5798 6846.0612 73.9858 -67867.0016 -617.4180 0.0000 0.0000 21813.5110 -27466.7822 308.3054 -49280.2933 -27299.3280 310.5267 -281.7550 -278.8506 309700.2582 29.3733 29.1973 PRESSURE: 44717500 81.4961 92.8111 -76.8977 92.8111 -35.9346 61.5358 -76.8977 61.5358 -225.241 GPRESSURE: 44717500 89.118 -32.8021 -60.9352 12.3294 -14.0999 -114.682 21.6738 198.487 -192.388 PRESSAVG: 44717500 -15.7792 -89.366 1.46501 -89.366 2.63393 33.9106 1.46501 33.9106 -26.9379 GPRESSAVG: 44717500 -19.8682 -90.3775 -0.972101 -91.3822 1.31357 34.644 2.67765 34.356 -25.4864 TIMING: 44717500 CPU: 19098.4, 0.00840115/step Wall: 19098.4, 0.00840115/step, 12.3275 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44717500 1872.1249 10452.1588 6877.4795 76.9711 -67679.2404 -781.0556 0.0000 0.0000 22012.2863 -27169.2753 311.1148 -49181.5616 -26998.8064 310.5072 -59.8930 -39.1232 311183.9897 -13.3610 -14.6803 PRESSURE: 44718000 354.166 202.734 -186.51 202.734 -670.878 -283.234 -186.51 -283.234 352.125 GPRESSURE: 44718000 333.277 53.2899 -183.315 199.148 -558.704 -344.508 -168.346 31.9487 274.447 PRESSAVG: 44718000 -6.60797 5.42295 15.2019 5.42295 -65.5656 -0.913948 15.2019 -0.913948 9.92727 GPRESSAVG: 44718000 -5.8698 6.02289 14.9684 6.57574 -66.8949 -1.45689 16.0681 0.111425 9.64156 TIMING: 44718000 CPU: 19102.6, 0.00838823/step Wall: 19102.6, 0.00838823/step, 12.3074 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44718000 1894.4802 10422.1139 6908.5555 86.5020 -67454.2765 -754.4678 0.0000 0.0000 21867.6945 -27029.3982 309.0712 -48897.0927 -26855.7371 310.5193 11.8044 16.3401 311583.4857 -20.7488 -21.0410 LDB: ============= START OF LOAD BALANCING ============== 19107.1 LDB: ============== END OF LOAD BALANCING =============== 19107.1 LDB: =============== DONE WITH MIGRATION ================ 19107.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19107.4 LDB: Largest compute 278 load 0.041806 is 13.9% of average load 0.300222 LDB: Average compute 0.010250 is 3.4% of average load 0.300222 LDB: TIME 19107.4 LOAD: AVG 0.300222 MAX 0.319991 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19107.4 LOAD: AVG 0.300222 MAX 0.319991 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19107.4 LOAD: AVG 0.300222 MAX 0.316437 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19107.4 LDB: =============== DONE WITH MIGRATION ================ 19107.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44718500 231.439 208.659 367.403 208.659 476.838 226.968 367.403 226.968 147.109 GPRESSURE: 44718500 185.273 -38.221 218.438 81.9403 429.09 294.56 395.025 298.534 308.702 PRESSAVG: 44718500 52.3915 40.0635 71.3502 40.0635 -34.9619 33.888 71.3502 33.888 -12.4541 GPRESSAVG: 44718500 53.4229 37.9872 71.3743 41.323 -33.6284 34.4563 72.055 33.3941 -12.5313 TIMING: 44718500 CPU: 19106.8, 0.008442/step Wall: 19106.8, 0.008442/step, 12.3851 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44718500 1878.2560 10401.3286 6868.3342 89.0346 -67802.0622 -574.6708 0.0000 0.0000 22062.8667 -27076.9129 311.8297 -49139.7796 -26904.6731 311.2999 285.1284 307.6883 310138.0410 1.6585 2.4211 PRESSURE: 44719000 658.196 -192.582 -114.852 -192.582 37.2658 112.438 -114.852 112.438 -265.048 GPRESSURE: 44719000 671.991 -97.3379 -127.492 -194.598 151.868 120.838 -94.6667 36.7551 -304.059 PRESSAVG: 44719000 -2.11088 -25.2587 -41.2211 -25.2587 20.7748 -38.5886 -41.2211 -38.5886 9.86081 GPRESSAVG: 44719000 -1.8195 -23.7689 -40.7476 -26.7233 22.0196 -38.18 -42.955 -38.1078 11.0123 TIMING: 44719000 CPU: 19111.1, 0.00847555/step Wall: 19111.1, 0.00847555/step, 12.4332 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44719000 1860.1571 10483.7380 6912.4064 88.2777 -67715.4895 -641.8978 0.0000 0.0000 22073.2776 -26939.5304 311.9768 -49012.8081 -26759.6096 312.0669 143.4712 173.2668 311347.2040 9.5083 10.4041 PRESSURE: 44719500 287.443 -174.643 41.2307 -174.643 441.841 172.713 41.2307 172.713 -1.69939 GPRESSURE: 44719500 355.844 -27.7785 190.194 -327.824 448.752 194.147 -124.896 220.477 -27.1734 PRESSAVG: 44719500 -31.5773 -2.49638 -14.8364 -2.49638 44.7301 42.1701 -14.8364 42.1701 10.997 GPRESSAVG: 44719500 -30.3753 -2.43097 -15.4837 -3.64836 47.1756 41.0003 -13.3186 44.3072 10.8659 TIMING: 44719500 CPU: 19115.3, 0.00840116/step Wall: 19115.3, 0.00840116/step, 12.3229 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44719500 1908.1004 10405.9236 6883.8547 85.9145 -67609.1684 -663.3731 0.0000 0.0000 21903.4749 -27085.2733 309.5769 -48988.7482 -26916.2637 311.6396 242.5279 259.1409 312252.5050 8.0499 9.2221 LDB: ============= START OF LOAD BALANCING ============== 19120.6 LDB: ============== END OF LOAD BALANCING =============== 19120.6 LDB: =============== DONE WITH MIGRATION ================ 19120.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19120.9 LDB: Largest compute 103 load 0.043361 is 14.5% of average load 0.299617 LDB: Average compute 0.010235 is 3.4% of average load 0.299617 LDB: TIME 19120.9 LOAD: AVG 0.299617 MAX 0.31898 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19120.9 LOAD: AVG 0.299617 MAX 0.31898 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19120.9 LOAD: AVG 0.299617 MAX 0.315814 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19120.9 LDB: =============== DONE WITH MIGRATION ================ 19120.9 Info: useSync: 1 useProxySync: 0 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 762.092 298.419 -94.9173 298.419 108.221 -394.25 -94.9173 -394.25 -43.2096 GPRESSURE: 44720000 485.229 128.466 -241.636 127.309 158.804 -435.009 -108.894 -316.037 203.239 PRESSAVG: 44720000 -14.9908 -10.8438 3.30515 -10.8438 37.6016 -5.67479 3.30515 -5.67479 -30.0867 GPRESSAVG: 44720000 -16.8325 -13.1153 2.63528 -10.7728 39.2425 -7.74892 3.06485 -5.09264 -30.878 TIMING: 44720000 CPU: 19119.5, 0.00851195/step Wall: 19119.5, 0.00851195/step, 12.4842 hours remaining, 3868.847656 MB of memory 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 1874.0430 10367.1908 6880.1851 96.0799 -67804.4765 -526.7643 0.0000 0.0000 21930.4841 -27183.2579 309.9586 -49113.7420 -27010.9196 310.6949 275.7010 282.4240 310168.5010 -2.4920 -2.8226 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44720000 PRESSURE: 44720500 321.24 -121.648 248.182 -121.648 312.428 145.737 248.182 145.737 -121.352 GPRESSURE: 44720500 184.565 -188.713 276.708 27.8326 414.684 60.3839 297.599 59.6371 -10.6237 PRESSAVG: 44720500 -8.615 -6.48259 24.1712 -6.48259 -27.7058 -8.09935 24.1712 -8.09935 18.3568 GPRESSAVG: 44720500 -9.15457 -8.18559 24.4206 -6.47034 -28.5765 -10.1888 22.6617 -9.64214 19.6944 TIMING: 44720500 CPU: 19123.7, 0.00837036/step Wall: 19123.7, 0.00837036/step, 12.2754 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44720500 1867.0249 10279.2767 6877.3073 78.7855 -68042.1789 -464.9127 0.0000 0.0000 22033.0429 -27371.6544 311.4082 -49404.6973 -27207.0247 310.7564 170.7720 196.2082 310465.3036 -5.9880 -6.0122 PRESSURE: 44721000 -353.836 244.093 335.428 244.093 -351.131 21.7511 335.428 21.7511 -704.364 GPRESSURE: 44721000 -486.894 208.851 303.764 135.015 -337.071 -117.395 457.117 31.7764 -579.489 PRESSAVG: 44721000 -51.4716 -47.9524 18.5039 -47.9524 90.9798 -1.97369 18.5039 -1.97369 -2.08903 GPRESSAVG: 44721000 -52.2227 -43.983 18.4534 -47.7934 89.5118 -0.522393 22.0915 -2.63793 0.431295 TIMING: 44721000 CPU: 19127.9, 0.00842838/step Wall: 19127.9, 0.00842838/step, 12.3593 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44721000 1918.8175 10333.6124 6932.4871 72.9610 -67852.8639 -743.3067 0.0000 0.0000 21731.5616 -27606.7310 307.1471 -49338.2926 -27428.2121 309.4357 -469.7771 -467.8181 310165.1201 12.4731 12.5734 PRESSURE: 44721500 -540.444 -110.523 -42.1678 -110.523 469.636 -347.786 -42.1678 -347.786 290.764 GPRESSURE: 44721500 -313.426 -133.618 -66.5557 6.66458 397.853 -367.983 13.7077 -420.108 222.834 PRESSAVG: 44721500 36.1115 16.8177 26.9076 16.8177 13.7034 -32.2021 26.9076 -32.2021 34.9127 GPRESSAVG: 44721500 36.004 17.4818 26.6874 17.9676 13.9444 -31.847 27.414 -31.9282 32.9449 TIMING: 44721500 CPU: 19132.1, 0.00839794/step Wall: 19132.1, 0.00839794/step, 12.3135 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44721500 1876.4432 10385.4252 6882.3436 88.6545 -67827.4882 -606.1880 0.0000 0.0000 21899.0942 -27301.7155 309.5150 -49200.8097 -27122.5081 310.1452 73.3183 102.4201 310499.1779 28.2425 27.6311 LDB: ============= START OF LOAD BALANCING ============== 19134.1 LDB: ============== END OF LOAD BALANCING =============== 19134.1 LDB: =============== DONE WITH MIGRATION ================ 19134.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19134.4 LDB: Largest compute 2942 load 0.044160 is 14.7% of average load 0.300407 LDB: Average compute 0.010266 is 3.4% of average load 0.300407 LDB: TIME 19134.4 LOAD: AVG 0.300407 MAX 0.329071 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19134.4 LOAD: AVG 0.300407 MAX 0.329071 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19134.4 LOAD: AVG 0.300407 MAX 0.316658 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19134.4 LDB: =============== DONE WITH MIGRATION ================ 19134.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44722000 -427.702 -426.713 77.4556 -426.713 241.86 -387.305 77.4556 -387.305 -651.797 GPRESSURE: 44722000 -249.501 -410.815 140.623 -371.442 135.985 -290.39 28.6299 -110.05 -659.839 PRESSAVG: 44722000 -8.41388 -28.0077 -48.5986 -28.0077 -16.3789 -59.278 -48.5986 -59.278 -1.29699 GPRESSAVG: 44722000 -7.49951 -29.7181 -47.4529 -28.9434 -16.5885 -59.871 -46.1181 -58.0946 1.03823 TIMING: 44722000 CPU: 19136.3, 0.00843187/step Wall: 19136.3, 0.00843187/step, 12.3621 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44722000 1883.4669 10288.9136 6856.7680 73.3448 -67725.1331 -609.1476 0.0000 0.0000 21895.9604 -27335.8270 309.4707 -49231.7874 -27160.7145 311.5199 -279.2131 -257.7854 311901.5730 -8.6966 -7.6833 PRESSURE: 44722500 -352.506 -452.803 -360.055 -452.803 291.404 -358.531 -360.055 -358.531 247.746 GPRESSURE: 44722500 -340.222 -490.255 -173.122 -380.389 301.723 -196.836 -284.515 -209.834 286.279 PRESSAVG: 44722500 -25.3131 13.1103 -8.36116 13.1103 21.4577 19.3243 -8.36116 19.3243 -11.6163 GPRESSAVG: 44722500 -26.0076 12.9187 -6.97521 13.6579 20.4725 19.3968 -8.24009 16.9628 -12.4325 TIMING: 44722500 CPU: 19140.5, 0.00841019/step Wall: 19140.5, 0.00841019/step, 12.3291 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44722500 1912.8136 10378.4985 6833.6874 78.9375 -67768.8727 -562.1599 0.0000 0.0000 22024.3291 -27102.7664 311.2850 -49127.0955 -26930.1143 310.7095 62.2146 82.5935 311578.9796 -5.1572 -5.9892 PRESSURE: 44723000 -99.2206 379.632 -236.894 379.632 -487.876 -222.742 -236.894 -222.742 10.2326 GPRESSURE: 44723000 -39.9966 324.986 -254.382 277.176 -422.58 -313.671 -64.4189 -297.498 -30.3518 PRESSAVG: 44723000 22.1481 -11.0638 -32.2594 -11.0638 21.6696 -10.9856 -32.2594 -10.9856 -36.3603 GPRESSAVG: 44723000 22.0543 -11.7413 -31.6664 -12.9091 20.1585 -11.0229 -35.3561 -11.1999 -36.8589 TIMING: 44723000 CPU: 19144.7, 0.00840028/step Wall: 19144.7, 0.00840028/step, 12.3134 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44723000 1869.6002 10295.8644 6858.1767 67.1641 -67960.8127 -520.1130 0.0000 0.0000 21943.3285 -27446.7918 310.1402 -49390.1203 -27279.6791 310.3252 -192.2878 -164.3095 311472.6741 2.4858 1.7847 LDB: ============= START OF LOAD BALANCING ============== 19147.5 LDB: ============== END OF LOAD BALANCING =============== 19147.5 LDB: =============== DONE WITH MIGRATION ================ 19147.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19147.9 LDB: Largest compute 1532 load 0.042365 is 14.1% of average load 0.300847 LDB: Average compute 0.010255 is 3.4% of average load 0.300847 LDB: TIME 19147.9 LOAD: AVG 0.300847 MAX 0.32946 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19147.9 LOAD: AVG 0.300847 MAX 0.32946 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19147.9 LOAD: AVG 0.300847 MAX 0.317293 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19147.9 LDB: =============== DONE WITH MIGRATION ================ 19147.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44723500 40.8282 71.7674 -62.5929 71.7674 178.108 272.516 -62.5929 272.516 -47.4448 GPRESSURE: 44723500 34.864 -44.3493 -193.121 141.684 266.924 249.691 94.1698 343.383 -78.9553 PRESSAVG: 44723500 11.178 -6.86738 -8.47766 -6.86738 -5.18628 -26.4027 -8.47766 -26.4027 -11.957 GPRESSAVG: 44723500 10.6307 -7.06921 -10.1487 -5.33551 -5.45986 -26.6776 -9.15476 -24.5935 -12.0191 TIMING: 44723500 CPU: 19149, 0.00843629/step Wall: 19149, 0.00843629/step, 12.365 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44723500 1894.3058 10254.0626 6904.5275 69.9621 -67711.1318 -685.2059 0.0000 0.0000 21937.1234 -27336.3563 310.0525 -49273.4797 -27170.7334 310.0836 57.1638 74.2777 311794.3135 -1.9884 -2.2828 PRESSURE: 44724000 -366.843 -144.11 -90.1628 -144.11 178.551 261.234 -90.1628 261.234 262.864 GPRESSURE: 44724000 -303.765 -91.4155 -14.945 -96.9052 61.1051 216.046 -59.7969 191.468 314.848 PRESSAVG: 44724000 -32.5067 -31.7519 -21.2964 -31.7519 4.9977 27.5615 -21.2964 27.5615 0.0704911 GPRESSAVG: 44724000 -34.2081 -31.8143 -19.566 -33.8922 5.98966 27.501 -20.7578 26.5539 -0.629685 TIMING: 44724000 CPU: 19153.2, 0.0084237/step Wall: 19153.2, 0.0084237/step, 12.3454 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44724000 1857.9977 10303.4917 6881.8220 87.7027 -67657.7145 -699.7796 0.0000 0.0000 21860.1934 -27366.2866 308.9652 -49226.4800 -27189.3673 309.6509 24.8575 24.0626 310510.1017 -9.1462 -9.6160 PRESSURE: 44724500 266.668 -168.349 232.039 -168.349 -100.723 -197.174 232.039 -197.174 -344.144 GPRESSURE: 44724500 194.628 -155.086 276.207 -199.114 15.6417 -147.729 208.716 -339.717 -362.33 PRESSAVG: 44724500 29.2153 34.2319 50.866 34.2319 -54.5295 -27.9477 50.866 -27.9477 -21.6803 GPRESSAVG: 44724500 29.6093 34.9592 49.2836 34.3235 -55.1174 -26.3075 51.1438 -28.7063 -20.1184 TIMING: 44724500 CPU: 19157.4, 0.00843094/step Wall: 19157.4, 0.00843094/step, 12.3548 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44724500 1879.5639 10462.9824 6867.5801 79.1701 -67828.9489 -621.2133 0.0000 0.0000 21894.7509 -27266.1147 309.4536 -49160.8655 -27096.6578 310.5525 -59.3994 -50.6868 311502.3203 -15.6649 -15.2088 LDB: ============= START OF LOAD BALANCING ============== 19161 LDB: ============== END OF LOAD BALANCING =============== 19161 LDB: =============== DONE WITH MIGRATION ================ 19161 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19161.4 LDB: Largest compute 98 load 0.043029 is 14.3% of average load 0.300960 LDB: Average compute 0.010239 is 3.4% of average load 0.300960 LDB: TIME 19161.4 LOAD: AVG 0.30096 MAX 0.324173 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19161.4 LOAD: AVG 0.30096 MAX 0.324173 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19161.4 LOAD: AVG 0.30096 MAX 0.31729 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19161.4 LDB: =============== DONE WITH MIGRATION ================ 19161.4 Info: useSync: 1 useProxySync: 0 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 283.078 17.466 -317.559 17.466 148.465 -149.171 -317.559 -149.171 -396.094 GPRESSURE: 44725000 404.872 -51.5775 -254.053 -23.4721 35.2028 -159.901 -403.847 -54.8797 -289.453 PRESSAVG: 44725000 128.522 -21.3872 -10.4898 -21.3872 -100.484 -47.6888 -10.4898 -47.6888 14.2619 GPRESSAVG: 44725000 128.488 -21.8958 -10.3004 -20.5075 -102.879 -48.54 -10.8549 -48.8219 14.3025 TIMING: 44725000 CPU: 19161.6, 0.00850376/step Wall: 19161.6, 0.00850376/step, 12.4604 hours remaining, 3868.847656 MB of memory 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 1822.5603 10404.7617 6872.2440 91.5677 -67938.4254 -518.7904 0.0000 0.0000 22071.8751 -27194.2071 311.9570 -49266.0822 -27013.1746 310.0892 11.8160 50.2072 310824.2413 14.1000 13.3037 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44725000 PRESSURE: 44725500 859.655 21.809 -422.484 21.809 382.958 42.0406 -422.484 42.0406 596.753 GPRESSURE: 44725500 771.287 170.215 -598.498 124.521 478.261 87.0152 -209.507 310.976 589.652 PRESSAVG: 44725500 -1.56733 17.2982 -26.9235 17.2982 35.6884 -4.35649 -26.9235 -4.35649 -17.7576 GPRESSAVG: 44725500 -2.60768 17.3297 -27.521 14.4428 35.6723 -6.12889 -25.5123 -3.97781 -17.1989 TIMING: 44725500 CPU: 19165.9, 0.00846864/step Wall: 19165.9, 0.00846864/step, 12.4077 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44725500 1827.4853 10264.5319 6838.7104 78.7791 -67702.8175 -518.4388 0.0000 0.0000 21750.8819 -27460.8676 307.4202 -49211.7496 -27293.6287 310.1708 613.1220 613.0667 309691.2006 5.4545 5.2886 PRESSURE: 44726000 58.4603 45.9008 -67.7762 45.9008 231.669 -469.681 -67.7762 -469.681 -213.501 GPRESSURE: 44726000 181.944 -71.6679 -47.5719 43.1658 56.2987 -390.446 -54.81 -284.4 -85.1387 PRESSAVG: 44726000 9.6597 -11.287 9.68741 -11.287 25.6276 18.0267 9.68741 18.0267 -13.3997 GPRESSAVG: 44726000 9.92454 -10.2393 8.01606 -8.164 23.7168 20.2749 7.3654 18.1818 -12.1749 TIMING: 44726000 CPU: 19170.1, 0.00848397/step Wall: 19170.1, 0.00848397/step, 12.429 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44726000 1795.0958 10269.6703 6840.4280 82.6004 -67924.5424 -572.8674 0.0000 0.0000 21921.1700 -27588.4453 309.8270 -49509.6153 -27407.1855 309.6085 25.5427 51.0348 311079.6328 7.2959 7.1555 LDB: ============= START OF LOAD BALANCING ============== 19174.6 LDB: ============== END OF LOAD BALANCING =============== 19174.6 LDB: =============== DONE WITH MIGRATION ================ 19174.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19175 LDB: Largest compute 98 load 0.042904 is 14.3% of average load 0.300881 LDB: Average compute 0.010265 is 3.4% of average load 0.300881 LDB: TIME 19175 LOAD: AVG 0.300881 MAX 0.332824 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19175 LOAD: AVG 0.300881 MAX 0.332824 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19175 LOAD: AVG 0.300881 MAX 0.317311 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19175 LDB: =============== DONE WITH MIGRATION ================ 19175 Info: useSync: 1 useProxySync: 0 PRESSURE: 44726500 389.911 109.49 81.553 109.49 173.124 -150.011 81.553 -150.011 456.706 GPRESSURE: 44726500 403.829 318.331 48.2088 234.232 228.581 -3.0656 39.6137 -205.758 401.914 PRESSAVG: 44726500 0.597548 -16.4024 -81.4466 -16.4024 0.85752 16.0999 -81.4466 16.0999 0.644507 GPRESSAVG: 44726500 2.33576 -14.9585 -79.4423 -16.135 0.311723 16.342 -82.518 17.2745 0.535658 TIMING: 44726500 CPU: 19174.4, 0.00851936/step Wall: 19174.4, 0.00851936/step, 12.4797 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44726500 1876.4169 10360.8533 6901.1597 81.8550 -67900.7690 -727.0818 0.0000 0.0000 21700.0349 -27707.5310 306.7015 -49407.5658 -27541.7513 308.0816 339.9135 344.7745 310139.0887 0.6999 1.0610 PRESSURE: 44727000 213.349 33.6971 78.8849 33.6971 -540.474 -75.884 78.8849 -75.884 170.184 GPRESSURE: 44727000 157.236 78.241 53.1223 29.3246 -379.285 -104.109 216.964 -246.757 127.866 PRESSAVG: 44727000 -37.1391 7.77911 -92.3661 7.77911 -4.57174 -50.398 -92.3661 -50.398 -15.7023 GPRESSAVG: 44727000 -37.0657 8.36206 -94.7373 4.83647 -4.34793 -53.4049 -88.0653 -50.82 -16.8494 TIMING: 44727000 CPU: 19178.6, 0.00841481/step Wall: 19178.6, 0.00841481/step, 12.3254 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44727000 1807.8519 10301.3304 6785.7572 69.0303 -68062.5259 -625.4549 0.0000 0.0000 21939.0540 -27784.9570 310.0797 -49724.0110 -27609.0233 308.1376 -52.3135 -31.3943 310938.0668 -19.1377 -19.4210 PRESSURE: 44727500 -458.913 -69.1587 -248.556 -69.1587 -442.251 469.181 -248.556 469.181 223.372 GPRESSURE: 44727500 -323.404 -72.9649 -201.405 138.407 -346.653 313.872 -111.764 78.4656 100.457 PRESSAVG: 44727500 -31.7991 -30.7848 2.14533 -30.7848 32.1686 11.0464 2.14533 11.0464 -16.8399 GPRESSAVG: 44727500 -31.28 -30.7451 0.158458 -31.0375 29.8857 10.9743 1.33448 7.51908 -16.617 TIMING: 44727500 CPU: 19182.8, 0.00851754/step Wall: 19182.8, 0.00851753/step, 12.4746 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44727500 1798.9030 10310.4964 6798.4636 79.5398 -67760.6415 -707.7647 0.0000 0.0000 21747.2122 -27733.7914 307.3683 -49481.0035 -27560.7574 307.5544 -225.9307 -189.8666 311050.7651 -5.4902 -6.0038 LDB: ============= START OF LOAD BALANCING ============== 19188.2 LDB: ============== END OF LOAD BALANCING =============== 19188.2 LDB: =============== DONE WITH MIGRATION ================ 19188.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19188.5 LDB: Largest compute 128 load 0.043475 is 14.5% of average load 0.300582 LDB: Average compute 0.010246 is 3.4% of average load 0.300582 LDB: TIME 19188.5 LOAD: AVG 0.300582 MAX 0.324126 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19188.5 LOAD: AVG 0.300582 MAX 0.324126 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19188.5 LOAD: AVG 0.300582 MAX 0.317024 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19188.5 LDB: =============== DONE WITH MIGRATION ================ 19188.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44728000 -126.188 -80.9931 -36.9083 -80.9931 -231.762 -87.6473 -36.9083 -87.6473 -423.753 GPRESSURE: 44728000 39.1938 -102.889 166.534 10.5047 -264.368 -104.841 -21.9834 -99.7652 -512.714 PRESSAVG: 44728000 34.1234 -20.3001 24.2166 -20.3001 53.186 -38.8736 24.2166 -38.8736 30.8807 GPRESSAVG: 44728000 34.0616 -20.2998 26.0056 -22.3367 53.1041 -37.5819 22.298 -37.9849 32.9386 TIMING: 44728000 CPU: 19187.1, 0.00845617/step Wall: 19187.1, 0.00845618/step, 12.3836 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44728000 1845.5090 10288.7402 6851.8648 100.7317 -67834.9468 -691.4692 0.0000 0.0000 21800.8415 -27638.7288 308.1263 -49439.5703 -27465.2015 307.5313 -260.5676 -245.9629 310365.5684 39.3967 40.0348 PRESSURE: 44728500 -305.673 119.9 -169.786 119.9 -322.81 -304.096 -169.786 -304.096 503.742 GPRESSURE: 44728500 -238.967 465.443 17.8322 71.0107 -307.818 -345.386 2.97804 -212.71 459.064 PRESSAVG: 44728500 -33.324 29.1232 48.9192 29.1232 31.0017 38.9628 48.9192 38.9628 -19.4328 GPRESSAVG: 44728500 -32.4363 30.9361 47.8847 31.5265 30.609 38.6046 50.5565 38.524 -20.927 TIMING: 44728500 CPU: 19191.3, 0.00843677/step Wall: 19191.3, 0.00843677/step, 12.354 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44728500 1891.8288 10166.2415 6833.5469 74.9958 -67892.4914 -592.9919 0.0000 0.0000 21806.3977 -27712.4726 308.2048 -49518.8703 -27545.9964 307.6002 -41.5802 -29.2402 310098.9411 -7.2517 -7.5847 PRESSURE: 44729000 32.9189 38.3459 -91.4507 38.3459 53.7267 194.889 -91.4507 194.889 -564.252 GPRESSURE: 44729000 186.081 236.405 -89.3945 -105.276 -24.1933 61.5551 -104.95 271.577 -630.225 PRESSAVG: 44729000 42.4348 21.0757 -57.8754 21.0757 -21.079 24.1017 -57.8754 24.1017 20.212 GPRESSAVG: 44729000 42.8798 21.8733 -56.9942 18.7967 -21.6353 24.6693 -59.0601 23.6773 21.4954 TIMING: 44729000 CPU: 19195.5, 0.00841137/step Wall: 19195.5, 0.00841137/step, 12.3156 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44729000 1812.7066 10249.6188 6940.0243 77.0891 -67954.4818 -557.6891 0.0000 0.0000 21906.9322 -27525.7997 309.6257 -49432.7320 -27349.5393 308.4536 -159.2023 -156.1125 311110.0707 13.8559 14.2467 PRESSURE: 44729500 587.846 -5.67209 -232.787 -5.67209 -294.9 3.91855 -232.787 3.91855 300.08 GPRESSURE: 44729500 545.924 -77.1775 -270.603 -94.7064 -121.824 -34.8231 29.9461 -106.435 280.42 PRESSAVG: 44729500 71.4552 1.72895 -31.2046 1.72895 -45.9654 -7.75206 -31.2046 -7.75206 -6.87591 GPRESSAVG: 44729500 71.2769 1.44501 -30.1634 3.07233 -44.9544 -8.13745 -28.7714 -7.12893 -8.25133 TIMING: 44729500 CPU: 19199.7, 0.00848148/step Wall: 19199.7, 0.00848148/step, 12.4171 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44729500 1850.1305 10337.9164 6831.2227 74.7451 -67956.1464 -664.1055 0.0000 0.0000 22003.8012 -27522.4360 310.9949 -49526.2372 -27344.0050 309.1989 197.6753 234.8397 308287.1657 6.2046 6.0238 LDB: ============= START OF LOAD BALANCING ============== 19201.7 LDB: ============== END OF LOAD BALANCING =============== 19201.7 LDB: =============== DONE WITH MIGRATION ================ 19201.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19202 LDB: Largest compute 388 load 0.042697 is 14.2% of average load 0.301613 LDB: Average compute 0.010302 is 3.4% of average load 0.301613 LDB: TIME 19202 LOAD: AVG 0.301613 MAX 0.324806 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19202 LOAD: AVG 0.301613 MAX 0.324806 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19202.1 LOAD: AVG 0.301613 MAX 0.317462 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19202.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19202.1 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 PRESSURE: 44730000 -200.869 -347.727 173.607 -347.727 -126.381 167.722 173.607 167.722 -21.3872 GPRESSURE: 44730000 -48.0205 -236.937 -35.7038 -254.283 -143.743 181.953 130.659 -115.515 -87.9848 PRESSAVG: 44730000 -0.407091 -11.3327 1.31224 -11.3327 -18.7184 38.4018 1.31224 38.4018 -17.4878 GPRESSAVG: 44730000 2.05326 -10.5052 3.07711 -11.0994 -20.0636 38.6603 1.5297 39.5792 -16.5419 TIMING: 44730000 CPU: 19204, 0.00854077/step Wall: 19204, 0.00854077/step, 12.5027 hours remaining, 3868.847656 MB of memory 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 1903.9291 10234.8325 6884.7166 89.2983 -67980.0142 -778.9998 0.0000 0.0000 21893.9832 -27752.2544 309.4427 -49646.2375 -27576.4795 309.1124 -116.2123 -93.2494 309048.2922 -12.2044 -11.5174 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44730000 PRESSURE: 44730500 476.938 -286.426 -138.686 -286.426 -132.522 312.431 -138.686 312.431 15.7508 GPRESSURE: 44730500 422.415 -140.145 -98.9882 -207.576 -94.2169 35.3924 -175.026 233.18 98.5329 PRESSAVG: 44730500 -74.0002 14.0799 57.3434 14.0799 55.4825 -18.8697 57.3434 -18.8697 -18.5848 GPRESSAVG: 44730500 -72.4114 13.3637 56.123 15.5861 56.2017 -16.9652 56.828 -16.9503 -18.0664 TIMING: 44730500 CPU: 19208.3, 0.0085392/step Wall: 19208.3, 0.0085392/step, 12.4993 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44730500 1904.7753 10448.6114 6848.8538 84.9076 -67724.0222 -662.4748 0.0000 0.0000 21803.0069 -27296.3419 308.1569 -49099.3488 -27139.0571 310.2494 120.0557 142.2438 310664.7263 -12.3675 -11.4253 PRESSURE: 44731000 18.5026 127.108 -316.424 127.108 -7.57336 -226.964 -316.424 -226.964 462.961 GPRESSURE: 44731000 -96.3175 180.483 -386.605 216.717 134.678 -264.389 -294.2 -238.965 506.993 PRESSAVG: 44731000 -6.02099 13.0115 0.102339 13.0115 -9.64461 -3.40589 0.102339 -3.40589 -1.95891 GPRESSAVG: 44731000 -4.82553 12.6236 -0.478469 12.2733 -8.25405 -3.80599 2.42276 -4.82918 -3.4344 TIMING: 44731000 CPU: 19212.5, 0.00849196/step Wall: 19212.5, 0.00849196/step, 12.4289 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44731000 1836.9690 10398.1882 6896.1536 84.7772 -67965.8095 -549.4538 0.0000 0.0000 21875.2972 -27423.8781 309.1786 -49299.1753 -27245.8594 310.0968 157.9633 181.7846 309035.8309 -5.8748 -5.5047 LDB: ============= START OF LOAD BALANCING ============== 19215.3 LDB: ============== END OF LOAD BALANCING =============== 19215.3 LDB: =============== DONE WITH MIGRATION ================ 19215.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19215.7 LDB: Largest compute 3258 load 0.041977 is 13.9% of average load 0.301012 LDB: Average compute 0.010271 is 3.4% of average load 0.301012 LDB: TIME 19215.7 LOAD: AVG 0.301012 MAX 0.337061 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19215.7 LOAD: AVG 0.301012 MAX 0.337061 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19215.7 LOAD: AVG 0.301012 MAX 0.317497 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19215.7 LDB: =============== DONE WITH MIGRATION ================ 19215.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44731500 -357.069 -513.123 217.891 -513.123 -537.279 -317.253 217.891 -317.253 -334.175 GPRESSURE: 44731500 -152.314 -461.733 315.782 -466.907 -423.963 -130.789 239.936 -195.93 -603.652 PRESSAVG: 44731500 11.8936 -31.2233 50.2486 -31.2233 -15.736 -17.9313 50.2486 -17.9313 -4.67468 GPRESSAVG: 44731500 10.7098 -31.8163 50.4417 -30.5922 -13.4889 -15.7225 50.584 -17.7719 -2.41526 TIMING: 44731500 CPU: 19216.8, 0.00849912/step Wall: 19216.8, 0.00849912/step, 12.4382 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44731500 1924.7266 10322.8802 6863.2667 102.6687 -67801.3871 -691.8322 0.0000 0.0000 22123.1081 -27156.5691 312.6811 -49279.6772 -26991.7673 311.1357 -409.5078 -393.3096 310154.0251 -2.8390 -1.7315 PRESSURE: 44732000 552.89 -85.0968 104.326 -85.0968 -17.9667 -267.466 104.326 -267.466 971.166 GPRESSURE: 44732000 498.718 -218.43 243.938 86.7921 69.1371 -319.588 -129.64 -276.602 976.48 PRESSAVG: 44732000 29.9109 50.5678 48.642 50.5678 -41.2209 -56.8362 48.642 -56.8362 13.8746 GPRESSAVG: 44732000 29.3023 50.4849 49.3007 50.7317 -40.7873 -58.1659 45.5907 -56.1625 13.3109 TIMING: 44732000 CPU: 19221, 0.0084813/step Wall: 19221, 0.0084813/step, 12.411 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44732000 1810.0462 10320.4944 6881.2134 80.9951 -67814.8103 -660.0031 0.0000 0.0000 21889.6886 -27492.3758 309.3820 -49382.0644 -27317.6882 309.4803 502.0296 514.7784 310051.7079 0.8549 0.6086 PRESSURE: 44732500 -701.534 -53.1809 -108.622 -53.1809 -36.1765 -477.264 -108.622 -477.264 -317.523 GPRESSURE: 44732500 -675.369 47.3508 -7.85897 -75.1532 18.0736 -368.011 179.825 -377.952 -267.425 PRESSAVG: 44732500 -10.6558 77.4298 45.5805 77.4298 -18.6805 -18.5394 45.5805 -18.5394 11.5931 GPRESSAVG: 44732500 -9.98134 77.1051 45.057 76.6674 -19.2027 -19.8081 44.9823 -18.4563 11.1174 TIMING: 44732500 CPU: 19225.2, 0.00846239/step Wall: 19225.2, 0.00846239/step, 12.3821 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44732500 1963.4767 10315.0860 6887.1957 76.9399 -67660.7307 -704.5330 0.0000 0.0000 21812.9922 -27309.5731 308.2980 -49122.5654 -27135.9193 310.1945 -351.7443 -308.2402 311729.5524 -5.9144 -6.0222 LDB: ============= START OF LOAD BALANCING ============== 19228.9 LDB: ============== END OF LOAD BALANCING =============== 19228.9 LDB: =============== DONE WITH MIGRATION ================ 19228.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19229.2 LDB: Largest compute 98 load 0.046123 is 15.3% of average load 0.300621 LDB: Average compute 0.010260 is 3.4% of average load 0.300621 LDB: TIME 19229.2 LOAD: AVG 0.300621 MAX 0.322865 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19229.2 LOAD: AVG 0.300621 MAX 0.322865 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19229.2 LOAD: AVG 0.300621 MAX 0.316487 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19229.2 LDB: =============== DONE WITH MIGRATION ================ 19229.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44733000 -421.546 -9.99289 208.094 -9.99289 105.628 -136.449 208.094 -136.449 -70.4658 GPRESSURE: 44733000 -246.013 -22.8106 180.984 24.0877 98.4311 -185.954 287.958 54.5836 -159.046 PRESSAVG: 44733000 -21.3402 48.929 -9.19305 48.929 0.838956 -132.751 -9.19305 -132.751 -32.5571 GPRESSAVG: 44733000 -18.8783 48.9462 -10.3883 48.8612 0.373337 -130.594 -7.63919 -133.176 -32.3624 TIMING: 44733000 CPU: 19229.5, 0.00846033/step Wall: 19229.5, 0.00846033/step, 12.3779 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44733000 1873.1255 10269.9774 6838.9410 88.7927 -67758.9949 -571.3287 0.0000 0.0000 21611.0743 -27648.4126 305.4442 -49259.4870 -27475.2356 308.7235 -128.7945 -102.2095 312600.7285 -17.6861 -16.9558 PRESSURE: 44733500 -279.18 -34.3918 -67.4075 -34.3918 -310.147 495.58 -67.4075 495.58 408.676 GPRESSURE: 44733500 -126.544 -51.4828 37.19 -113.085 -292.346 498.022 88.6902 421.41 293.716 PRESSAVG: 44733500 -25.3928 103.574 -48.2112 103.574 14.6185 -9.30303 -48.2112 -9.30303 0.274843 GPRESSAVG: 44733500 -26.268 105.053 -47.5721 102.655 15.8469 -9.70884 -49.3351 -10.243 1.04649 TIMING: 44733500 CPU: 19233.7, 0.00842266/step Wall: 19233.7, 0.00842266/step, 12.3217 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44733500 1891.5826 10298.2021 6869.1357 88.4762 -67731.1415 -520.5517 0.0000 0.0000 21772.7495 -27331.5472 307.7292 -49104.2967 -27160.9530 308.9870 -60.2169 -41.7248 311098.4137 -3.4998 -3.1249 PRESSURE: 44734000 209.58 305.608 158.773 305.608 315.838 -249.953 158.773 -249.953 810.386 GPRESSURE: 44734000 169.681 96.4874 112.086 221.777 500.938 -129.962 102.463 35.5338 696.013 PRESSAVG: 44734000 18.559 2.63736 -67.7747 2.63736 14.6168 26.4972 -67.7747 26.4972 -17.042 GPRESSAVG: 44734000 18.59 1.30248 -68.2348 1.90561 12.5197 26.0583 -67.4127 29.3555 -16.7444 TIMING: 44734000 CPU: 19237.9, 0.00853767/step Wall: 19237.9, 0.00853768/step, 12.4887 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44734000 1845.3828 10255.7729 6851.3071 79.7036 -67775.0346 -653.7731 0.0000 0.0000 21994.1292 -27402.5120 310.8582 -49396.6412 -27226.1681 309.8048 445.2679 455.5442 310224.7064 5.3779 4.7885 LDB: ============= START OF LOAD BALANCING ============== 19242.5 LDB: ============== END OF LOAD BALANCING =============== 19242.5 LDB: =============== DONE WITH MIGRATION ================ 19242.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19242.8 LDB: Largest compute 98 load 0.045229 is 15.1% of average load 0.300110 LDB: Average compute 0.010283 is 3.4% of average load 0.300110 LDB: TIME 19242.8 LOAD: AVG 0.30011 MAX 0.333517 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19242.8 LOAD: AVG 0.30011 MAX 0.333517 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19242.8 LOAD: AVG 0.30011 MAX 0.316498 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19242.8 LDB: =============== DONE WITH MIGRATION ================ 19242.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44734500 -765.086 110.682 68.4211 110.682 -563.544 30.1888 68.4211 30.1888 -9.34624 GPRESSURE: 44734500 -691.762 -143.372 227.753 180.218 -604.701 89.4643 -64.6447 239.473 -56.4593 PRESSAVG: 44734500 -4.55141 -5.888 -31.2295 -5.888 -4.02803 56.2412 -31.2295 56.2412 -8.09033 GPRESSAVG: 44734500 -3.96887 -7.06217 -30.9328 -6.81084 -6.06347 57.981 -29.9884 52.7378 -9.17148 TIMING: 44734500 CPU: 19242.2, 0.00851904/step Wall: 19242.2, 0.00851904/step, 12.4603 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44734500 1884.2690 10279.4249 6826.8499 86.7305 -67943.4744 -630.1608 0.0000 0.0000 21973.3256 -27523.0354 310.5641 -49496.3609 -27356.5516 310.4006 -445.9923 -450.9741 311173.4219 -5.5566 -6.4013 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: 44735000 352.071 175.279 33.062 175.279 85.6039 -243.896 33.062 -243.896 125.577 GPRESSURE: 44735000 407.3 14.3637 168.336 225.24 88.6021 -251.38 41.225 -241.03 155.816 PRESSAVG: 44735000 -28.7155 39.0791 1.50046 39.0791 28.2496 11.2148 1.50046 11.2148 13.1156 GPRESSAVG: 44735000 -31.568 39.785 2.33863 36.5503 27.6536 10.0449 3.98646 10.5905 14.1845 TIMING: 44735000 CPU: 19246.4, 0.00847518/step Wall: 19246.4, 0.00847518/step, 12.395 hours remaining, 3868.847656 MB of memory 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 1863.2064 10254.5823 6928.2713 90.6291 -67741.2371 -674.7675 0.0000 0.0000 21961.5845 -27317.7310 310.3982 -49279.3155 -27147.3696 309.7239 187.7506 217.2393 310516.9423 4.2166 3.4234 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44735000 PRESSURE: 44735500 129.815 -367.346 -10.0656 -367.346 61.6039 328.092 -10.0656 328.092 150.073 GPRESSURE: 44735500 70.2894 -449.519 14.4063 -259.991 152.431 276.231 -71.6298 210.251 128.733 PRESSAVG: 44735500 -5.11674 -61.2568 65.8029 -61.2568 -25.7752 -8.04592 65.8029 -8.04592 -16.8442 GPRESSAVG: 44735500 -4.12491 -60.5509 64.9763 -60.6881 -28.4298 -9.00844 65.878 -7.02053 -18.3558 TIMING: 44735500 CPU: 19250.7, 0.00848954/step Wall: 19250.7, 0.00848954/step, 12.4148 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44735500 1863.0364 10321.0672 6809.4413 74.7432 -67695.8411 -701.5419 0.0000 0.0000 21975.8506 -27353.2443 310.5998 -49329.0949 -27175.3761 309.3229 113.8306 117.1512 311211.6301 -15.9121 -16.9702 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 ============== 19256.4 LDB: Largest compute 98 load 0.041406 is 13.7% of average load 0.301630 LDB: Average compute 0.010261 is 3.4% of average load 0.301630 LDB: TIME 19256.4 LOAD: AVG 0.30163 MAX 0.326587 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19256.4 LOAD: AVG 0.30163 MAX 0.326587 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19256.4 LOAD: AVG 0.30163 MAX 0.318044 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19256.4 LDB: =============== DONE WITH MIGRATION ================ 19256.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44736000 33.3853 119.407 61.577 119.407 -24.8777 306.642 61.577 306.642 -207.72 GPRESSURE: 44736000 41.2154 134.877 151.916 66.196 -59.274 224.184 51.3535 170.141 -104.423 PRESSAVG: 44736000 -72.9299 31.0273 -62.9378 31.0273 52.6548 29.8478 -62.9378 29.8478 9.63018 GPRESSAVG: 44736000 -74.6136 32.2531 -61.7793 30.7232 54.3057 31.6394 -64.578 28.4255 11.5981 TIMING: 44736000 CPU: 19254.9, 0.00850377/step Wall: 19254.9, 0.00850378/step, 12.4344 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44736000 1847.8641 10392.0597 6933.5654 68.4615 -67782.0988 -627.1190 0.0000 0.0000 21822.7868 -27344.4803 308.4365 -49167.2672 -27169.5755 310.4360 -66.4040 -40.8272 311277.8271 -3.5483 -2.9033 PRESSURE: 44736500 -132.144 -28.9506 -191.339 -28.9506 587.314 -604.74 -191.339 -604.74 -122.456 GPRESSURE: 44736500 17.6833 -30.0186 -62.9288 13.1303 393.52 -485.535 -223.325 -544.782 13.937 PRESSAVG: 44736500 29.6273 5.5065 16.9761 5.5065 -58.8731 2.32706 16.9761 2.32706 25.6736 GPRESSAVG: 44736500 29.8022 5.59884 17.9926 4.4218 -58.1826 1.6009 16.3341 2.17786 25.6135 TIMING: 44736500 CPU: 19259.2, 0.00846923/step Wall: 19259.2, 0.00846923/step, 12.3827 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44736500 1873.5075 10353.0683 6889.5926 78.1424 -67879.1267 -682.5502 0.0000 0.0000 22048.7936 -27318.5724 311.6308 -49367.3660 -27138.4749 309.9678 110.9047 141.7133 310034.7119 -1.1907 -0.9223 PRESSURE: 44737000 113.824 69.937 343.961 69.937 189.179 -280.986 343.961 -280.986 10.0769 GPRESSURE: 44737000 94.5088 -109.098 407.063 259.303 273.26 -312.907 241.834 -443.7 -24.8666 PRESSAVG: 44737000 -8.00765 72.127 58.7111 72.127 -7.89304 -21.6239 58.7111 -21.6239 -26.4492 GPRESSAVG: 44737000 -9.04316 69.6509 56.4434 73.4559 -8.9624 -21.3998 57.5498 -21.0392 -25.7383 TIMING: 44737000 CPU: 19263.4, 0.00851102/step Wall: 19263.4, 0.00851102/step, 12.4426 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44737000 1930.1019 10413.6236 6871.5742 87.7856 -67872.3740 -661.4092 0.0000 0.0000 21925.2294 -27305.4683 309.8843 -49230.6977 -27134.5136 311.7137 104.3601 114.3008 310295.8593 -14.1166 -14.5813 PRESSURE: 44737500 707.741 328.336 127.225 328.336 441.837 294.746 127.225 294.746 130.17 GPRESSURE: 44737500 779.69 347.976 52.4853 244.829 449.373 320.442 250.377 426.922 22.1661 PRESSAVG: 44737500 -16.2977 -6.74289 48.7617 -6.74289 -13.4465 0.069447 48.7617 0.069447 -2.53478 GPRESSAVG: 44737500 -18.8782 -9.2443 49.0637 -7.90787 -13.9742 0.472702 48.6957 -0.540998 -1.91149 TIMING: 44737500 CPU: 19267.7, 0.00845901/step Wall: 19267.7, 0.00845901/step, 12.3654 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44737500 1902.1456 10368.3260 6890.6329 72.9080 -67948.8450 -577.4247 0.0000 0.0000 22063.4132 -27228.8439 311.8374 -49292.2571 -27054.2488 311.8447 426.5828 417.0765 310046.1825 -10.7597 -11.5880 LDB: ============= START OF LOAD BALANCING ============== 19269.6 LDB: ============== END OF LOAD BALANCING =============== 19269.6 LDB: =============== DONE WITH MIGRATION ================ 19269.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19270 LDB: Largest compute 1400 load 0.044946 is 15.0% of average load 0.299607 LDB: Average compute 0.010250 is 3.4% of average load 0.299607 LDB: TIME 19270 LOAD: AVG 0.299607 MAX 0.324634 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19270 LOAD: AVG 0.299607 MAX 0.324634 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19270 LOAD: AVG 0.299607 MAX 0.315994 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19270 LDB: =============== DONE WITH MIGRATION ================ 19270 Info: useSync: 1 useProxySync: 0 PRESSURE: 44738000 269.887 472.336 17.9628 472.336 -78.195 -71.5071 17.9628 -71.5071 -61.0422 GPRESSURE: 44738000 254.583 434.609 -33.5457 329.266 -103.928 -93.2637 -111.017 105.955 8.27175 PRESSAVG: 44738000 -17.0906 12.5729 32.769 12.5729 28.0889 11.7088 32.769 11.7088 10.5706 GPRESSAVG: 44738000 -15.0525 12.9814 31.7145 13.8355 25.5977 13.2895 32.232 13.0923 12.9314 TIMING: 44738000 CPU: 19271.9, 0.00847179/step Wall: 19271.9, 0.00847179/step, 12.3829 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44738000 1853.1780 10248.7593 6868.0678 89.0343 -67943.6617 -659.2548 0.0000 0.0000 22059.2025 -27484.6746 311.7779 -49543.8771 -27298.0147 311.1567 43.5500 52.9756 310326.5018 7.1897 7.8255 PRESSURE: 44738500 53.2849 -379.158 -137.591 -379.158 852.544 48.0116 -137.591 48.0116 -330.704 GPRESSURE: 44738500 162.733 -316.784 -302.402 -396.438 979.262 82.8083 -87.8793 -102.06 -482.412 PRESSAVG: 44738500 10.3031 -29.7778 46.8442 -29.7778 -20.8297 47.9046 46.8442 47.9046 0.78033 GPRESSAVG: 44738500 10.9382 -30.3228 46.0025 -28.6992 -19.2613 46.8007 47.1423 47.3085 0.809475 TIMING: 44738500 CPU: 19276.1, 0.00851069/step Wall: 19276.1, 0.00851069/step, 12.4386 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44738500 1834.1930 10273.6231 6832.4060 84.4669 -67762.3603 -723.4357 0.0000 0.0000 21960.8224 -27500.2847 310.3874 -49461.1071 -27319.0369 309.6874 191.7080 219.8612 309806.8035 -3.2488 -2.5045 PRESSURE: 44739000 -1.58513 93.0804 437.352 93.0804 -52.5972 212.861 437.352 212.861 209.144 GPRESSURE: 44739000 90.8972 224.479 339.099 -73.0143 122.368 177.876 366.204 216.781 35.0255 PRESSAVG: 44739000 52.8413 -19.5963 -42.3875 -19.5963 -55.1376 28.0013 -42.3875 28.0013 12.2464 GPRESSAVG: 44739000 54.5854 -20.3181 -41.5056 -20.5164 -56.0842 27.5191 -43.4745 30.2697 12.2326 TIMING: 44739000 CPU: 19280.4, 0.0084724/step Wall: 19280.4, 0.0084724/step, 12.3815 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44739000 1915.4778 10325.3513 6851.8733 89.6446 -67943.5635 -628.6941 0.0000 0.0000 21613.9266 -27775.9841 305.4845 -49389.9108 -27604.3839 308.4325 51.6540 82.7636 309811.7467 3.3167 3.5779 LDB: ============= START OF LOAD BALANCING ============== 19283.2 LDB: ============== END OF LOAD BALANCING =============== 19283.2 LDB: =============== DONE WITH MIGRATION ================ 19283.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19283.5 LDB: Largest compute 145 load 0.042138 is 14.0% of average load 0.301003 LDB: Average compute 0.010263 is 3.4% of average load 0.301003 LDB: TIME 19283.5 LOAD: AVG 0.301003 MAX 0.323044 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19283.6 LOAD: AVG 0.301003 MAX 0.323044 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19283.6 LOAD: AVG 0.301003 MAX 0.317538 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19283.6 LDB: =============== DONE WITH MIGRATION ================ 19283.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44739500 28.7672 -263.1 -90.8567 -263.1 400.261 -63.0925 -90.8567 -63.0925 29.7686 GPRESSURE: 44739500 34.9051 -128.923 -251.958 -111.938 495.874 -143.776 -24.9774 -19.3422 -84.1524 PRESSAVG: 44739500 -18.4177 20.7048 -14.7732 20.7048 82.6932 13.5154 -14.7732 13.5154 -29.4452 GPRESSAVG: 44739500 -19.0504 22.2012 -17.4088 22.6947 81.2921 14.8607 -15.0746 11.3245 -29.497 TIMING: 44739500 CPU: 19284.6, 0.00849011/step Wall: 19284.6, 0.00849011/step, 12.4062 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44739500 1879.9110 10161.9336 6829.9533 81.8300 -68097.7929 -382.8021 0.0000 0.0000 21834.3046 -27692.6625 308.5992 -49526.9671 -27527.4586 309.0231 152.9323 148.8757 310159.9368 11.6101 10.9149 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: 44740000 -163.924 -266.676 -53.8645 -266.676 -177.419 55.0801 -53.8645 55.0801 -74.1803 GPRESSURE: 44740000 -100.607 -80.2413 -142.452 69.4798 -121.36 -86.686 48.633 27.4729 -73.8545 PRESSAVG: 44740000 -47.9657 25.5984 -24.0215 25.5984 73.8038 -22.7918 -24.0215 -22.7918 3.87102 GPRESSAVG: 44740000 -50.1286 25.9159 -22.3469 23.4695 74.3 -24.6575 -24.808 -22.4753 4.76939 TIMING: 44740000 CPU: 19288.9, 0.0085226/step Wall: 19288.9, 0.0085226/step, 12.4525 hours remaining, 3868.847656 MB of memory 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 1845.7885 10418.7786 6863.8083 88.0299 -67751.2413 -799.8434 0.0000 0.0000 21841.8324 -27492.8471 308.7056 -49334.6794 -27324.1312 308.9109 -138.5078 -98.6072 309531.6662 9.9030 9.6469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44740000 PRESSURE: 44740500 -121.513 136.774 -153.446 136.774 -345.801 -388.022 -153.446 -388.022 -283.713 GPRESSURE: 44740500 -256.542 140.005 -114.144 334.565 -252.17 -215.02 -150.842 -445.105 -223.161 PRESSAVG: 44740500 10.6746 -47.4347 45.7138 -47.4347 22.4676 -11.706 45.7138 -11.706 0.49793 GPRESSAVG: 44740500 10.7317 -47.1874 47.8191 -48.4349 24.0571 -9.30488 45.9676 -13.1977 1.62618 TIMING: 44740500 CPU: 19293.2, 0.00853268/step Wall: 19293.2, 0.00853268/step, 12.466 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44740500 1933.8156 10279.2222 6880.9394 86.8327 -68063.6290 -472.6287 0.0000 0.0000 21805.6138 -27549.8341 308.1937 -49355.4479 -27383.0630 310.0596 -250.3426 -243.9576 310246.5804 11.2134 12.1383 LDB: ============= START OF LOAD BALANCING ============== 19296.8 LDB: ============== END OF LOAD BALANCING =============== 19296.8 LDB: =============== DONE WITH MIGRATION ================ 19296.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19297.2 LDB: Largest compute 388 load 0.043246 is 14.4% of average load 0.300335 LDB: Average compute 0.010275 is 3.4% of average load 0.300335 LDB: TIME 19297.2 LOAD: AVG 0.300335 MAX 0.325988 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19297.2 LOAD: AVG 0.300335 MAX 0.325988 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19297.2 LOAD: AVG 0.300335 MAX 0.316655 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19297.2 LDB: =============== DONE WITH MIGRATION ================ 19297.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44741000 -60.5242 -41.983 -1.54348 -41.983 -177.242 -5.69813 -1.54348 -5.69813 331.301 GPRESSURE: 44741000 -87.9499 0.563462 176.595 36.8134 -92.94 -163.933 -62.1773 120.528 362.808 PRESSAVG: 44741000 -21.8214 -29.0152 8.74191 -29.0152 -19.2757 10.0532 8.74191 10.0532 7.95503 GPRESSAVG: 44741000 -21.443 -29.7856 9.2335 -27.695 -21.8301 8.74708 7.87104 10.1491 6.56224 TIMING: 44741000 CPU: 19297.4, 0.00850519/step Wall: 19297.4, 0.00850519/step, 12.4247 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44741000 1844.1263 10380.4333 6833.7404 80.5266 -67684.7394 -789.6642 0.0000 0.0000 21935.3100 -27400.2670 310.0268 -49335.5770 -27223.8288 310.6199 31.1785 60.6395 309345.7996 -11.0474 -12.2370 PRESSURE: 44741500 -12.0485 -83.2748 -132.949 -83.2748 777.64 -30.3172 -132.949 -30.3172 -507.913 GPRESSURE: 44741500 174.288 -19.2407 -214.019 -162.915 615.639 12.0869 -10.9207 102.448 -448.578 PRESSAVG: 44741500 2.86627 -21.1699 20.1068 -21.1699 27.4249 -62.1815 20.1068 -62.1815 14.1677 GPRESSAVG: 44741500 4.08916 -23.3172 20.5087 -23.5467 27.3812 -62.1557 19.969 -63.1802 15.1949 TIMING: 44741500 CPU: 19301.7, 0.00848855/step Wall: 19301.7, 0.00848855/step, 12.3992 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44741500 1851.9818 10359.0491 6913.4516 66.3614 -67632.7834 -651.1376 0.0000 0.0000 21609.4406 -27483.6365 305.4211 -49093.0772 -27316.8679 309.3729 85.8928 113.7832 311096.6593 14.8196 15.5551 PRESSURE: 44742000 303.041 -131.112 -266.695 -131.112 617.294 -205.308 -266.695 -205.308 654.313 GPRESSURE: 44742000 387.97 -133.425 -378.609 -79.266 568.96 -302.867 -64.9185 -207.25 656.467 PRESSAVG: 44742000 0.394138 -39.2749 -3.90576 -39.2749 29.1809 -14.6815 -3.90576 -14.6815 -16.3084 GPRESSAVG: 44742000 2.03409 -36.8118 -4.8635 -40.5982 28.6577 -14.3429 -3.16189 -15.1417 -17.3089 TIMING: 44742000 CPU: 19305.9, 0.00850245/step Wall: 19305.9, 0.00850245/step, 12.4183 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44742000 1816.8079 10325.4100 6852.7977 74.3127 -68000.5753 -423.2164 0.0000 0.0000 22082.2242 -27272.2392 312.1033 -49354.4635 -27087.5258 310.2763 524.8826 537.7987 310542.2477 4.4222 4.4610 LDB: ============= START OF LOAD BALANCING ============== 19310.4 LDB: ============== END OF LOAD BALANCING =============== 19310.4 LDB: =============== DONE WITH MIGRATION ================ 19310.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19310.8 LDB: Largest compute 3258 load 0.042307 is 14.1% of average load 0.300973 LDB: Average compute 0.010277 is 3.4% of average load 0.300973 LDB: TIME 19310.8 LOAD: AVG 0.300973 MAX 0.326482 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19310.8 LOAD: AVG 0.300973 MAX 0.326482 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19310.8 LOAD: AVG 0.300973 MAX 0.317513 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19310.8 LDB: =============== DONE WITH MIGRATION ================ 19310.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44742500 -584.676 207.895 -318.686 207.895 -403.98 -177.56 -318.686 -177.56 254.091 GPRESSURE: 44742500 -495.231 40.2721 -366.397 335.523 -409.935 -157.102 -311.682 -172.196 271.826 PRESSAVG: 44742500 -7.32716 -14.2129 5.77299 -14.2129 56.3563 -19.2162 5.77299 -19.2162 21.7116 GPRESSAVG: 44742500 -7.06435 -14.3243 5.54351 -11.4884 55.598 -19.7386 6.07476 -18.0718 21.5065 TIMING: 44742500 CPU: 19310.1, 0.00848675/step Wall: 19310.1, 0.00848675/step, 12.3942 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44742500 1931.7075 10309.6485 6913.5902 85.6786 -67692.4911 -671.6471 0.0000 0.0000 22041.2737 -27082.2398 311.5245 -49123.5135 -26911.3057 310.5084 -244.8550 -211.1135 311012.4797 23.5802 23.3467 PRESSURE: 44743000 300.469 328.358 586.31 328.358 153.175 -210.958 586.31 -210.958 -144.347 GPRESSURE: 44743000 285.289 141.309 480.91 294.396 182.148 -195.486 378.798 -261.704 -74.2111 PRESSAVG: 44743000 -80.3068 23.3981 -4.87312 23.3981 67.7349 25.0988 -4.87312 25.0988 6.5658 GPRESSAVG: 44743000 -80.3032 25.6575 -4.28813 23.2186 68.0675 26.1933 -6.34451 26.7435 5.97893 TIMING: 44743000 CPU: 19314.4, 0.00853463/step Wall: 19314.4, 0.00853463/step, 12.4629 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44743000 1878.9771 10297.9132 6955.2525 86.2411 -67628.2005 -670.1018 0.0000 0.0000 22100.4228 -26979.4956 312.3605 -49079.9184 -26803.3825 310.8776 103.0986 131.0751 310966.3438 -2.0020 -2.0856 PRESSURE: 44743500 332.888 -185.797 -303.906 -185.797 -191.575 -180.052 -303.906 -180.052 -86.2097 GPRESSURE: 44743500 229.817 -67.6953 -363.927 89.565 -109.609 -230.537 -149.536 -197.331 -18.2696 PRESSAVG: 44743500 -77.4658 38.1298 52.6629 38.1298 51.0136 27.1144 52.6629 27.1144 26.1966 GPRESSAVG: 44743500 -79.0337 37.9571 52.5666 36.6859 50.9174 24.857 50.9616 26.1531 26.8324 TIMING: 44743500 CPU: 19318.7, 0.00848346/step Wall: 19318.7, 0.00848346/step, 12.387 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44743500 1896.6704 10243.1544 6871.2671 85.6802 -68016.2640 -492.2961 0.0000 0.0000 21992.7705 -27419.0174 310.8390 -49411.7879 -27248.4841 310.8718 18.3676 33.9794 310789.9447 -0.0852 -0.4279 LDB: ============= START OF LOAD BALANCING ============== 19324 LDB: ============== END OF LOAD BALANCING =============== 19324 LDB: =============== DONE WITH MIGRATION ================ 19324 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19324.3 LDB: Largest compute 1400 load 0.043069 is 14.3% of average load 0.300676 LDB: Average compute 0.010236 is 3.4% of average load 0.300676 LDB: TIME 19324.3 LOAD: AVG 0.300676 MAX 0.321624 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19324.3 LOAD: AVG 0.300676 MAX 0.321624 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19324.3 LOAD: AVG 0.300676 MAX 0.316314 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19324.3 LDB: =============== DONE WITH MIGRATION ================ 19324.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44744000 368.195 118.537 -229.042 118.537 318.329 -641.837 -229.042 -641.837 -122.148 GPRESSURE: 44744000 361.407 33.8158 -303.322 155.667 327.919 -607.629 -97.015 -573.286 -56.5338 PRESSAVG: 44744000 -37.7066 13.7414 25.7738 13.7414 28.3701 6.02382 25.7738 6.02382 23.7571 GPRESSAVG: 44744000 -36.3178 14.3248 24.8584 16.9365 29.0515 6.02844 26.3647 4.36763 22.2615 TIMING: 44744000 CPU: 19322.9, 0.00846199/step Wall: 19322.9, 0.00846199/step, 12.3545 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44744000 1833.0489 10257.3424 6857.2684 79.0665 -67916.5608 -532.8013 0.0000 0.0000 21764.5026 -27658.1331 307.6127 -49422.6358 -27498.8931 309.3634 188.1253 210.9306 311428.0891 4.8069 4.9984 PRESSURE: 44744500 147.88 141.332 -49.6776 141.332 119.557 160.554 -49.6776 160.554 -464.723 GPRESSURE: 44744500 149.786 151.488 -28.4636 153.785 123.561 84.796 -45.9186 343.377 -383.528 PRESSAVG: 44744500 -76.1719 32.5216 -25.5629 32.5216 1.7536 39.4408 -25.5629 39.4408 -30.1297 GPRESSAVG: 44744500 -75.7242 32.2565 -25.767 32.0593 1.41846 41.6852 -27.108 39.788 -30.16 TIMING: 44744500 CPU: 19327.1, 0.0084776/step Wall: 19327.1, 0.0084776/step, 12.3761 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44744500 1837.2136 10243.0332 6858.6408 74.4650 -68044.3415 -437.6612 0.0000 0.0000 21873.8093 -27594.8408 309.1576 -49468.6501 -27416.4095 308.3987 -65.7619 -36.7269 310649.2048 -34.8493 -34.8219 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: 44745000 -364.065 -110.452 -104.179 -110.452 -324.582 335.106 -104.179 335.106 -494.625 GPRESSURE: 44745000 -311.596 -57.3861 -83.6767 8.00058 -357.572 252.306 -416.395 254.226 -446.517 PRESSAVG: 44745000 -124.373 -12.2 -54.6531 -12.2 63.3761 1.14427 -54.6531 1.14427 3.54248 GPRESSAVG: 44745000 -124.499 -11.2756 -53.8162 -12.9467 62.5278 0.206148 -56.9828 1.86111 4.97587 TIMING: 44745000 CPU: 19331.4, 0.00848681/step Wall: 19331.4, 0.00848681/step, 12.3884 hours remaining, 3868.847656 MB of memory 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 1893.2356 10274.5330 6874.9039 93.6742 -67647.2223 -725.1962 0.0000 0.0000 21858.0925 -27377.9794 308.9355 -49236.0718 -27209.1562 309.1337 -394.4239 -371.8950 312872.5822 -19.1516 -18.9985 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44745000 PRESSURE: 44745500 166.757 -191.694 -54.4029 -191.694 82.2506 53.9485 -54.4029 53.9485 505.438 GPRESSURE: 44745500 378.573 77.0086 -62.7736 -29.7572 -43.0017 39.5495 -179.272 141.25 484.153 PRESSAVG: 44745500 -26.6565 45.9439 -84.4181 45.9439 31.3541 51.6047 -84.4181 51.6047 -10.4482 GPRESSAVG: 44745500 -26.3875 45.1335 -85.067 47.0553 32.41 52.6662 -84.1991 49.5192 -9.63361 TIMING: 44745500 CPU: 19335.6, 0.0085494/step Wall: 19335.6, 0.0085494/step, 12.4786 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44745500 1853.3135 10329.2659 6904.1238 89.1036 -67654.6265 -555.2494 0.0000 0.0000 21971.9010 -27062.1681 310.5440 -49034.0691 -26897.5441 310.8339 251.4819 273.2413 310575.1858 -1.9169 -1.2037 LDB: ============= START OF LOAD BALANCING ============== 19337.6 LDB: ============== END OF LOAD BALANCING =============== 19337.6 LDB: =============== DONE WITH MIGRATION ================ 19337.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19338 LDB: Largest compute 145 load 0.041670 is 13.9% of average load 0.300132 LDB: Average compute 0.010269 is 3.4% of average load 0.300132 LDB: TIME 19338 LOAD: AVG 0.300132 MAX 0.325459 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19338 LOAD: AVG 0.300132 MAX 0.325459 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19338 LOAD: AVG 0.300132 MAX 0.316439 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19338 LDB: =============== DONE WITH MIGRATION ================ 19338 Info: useSync: 1 useProxySync: 0 PRESSURE: 44746000 521.086 -192.129 -16.8368 -192.129 -356.943 -11.3323 -16.8368 -11.3323 -100.28 GPRESSURE: 44746000 447.358 -62.3604 -102.001 -41.7096 -349.517 41.5484 -140.672 208.027 47.1223 PRESSAVG: 44746000 -7.83237 44.3914 -29.6162 44.3914 90.013 96.5984 -29.6162 96.5984 25.1448 GPRESSAVG: 44746000 -8.43893 44.1496 -31.0794 45.8231 89.8255 97.9308 -27.6506 93.2505 27.1655 TIMING: 44746000 CPU: 19339.9, 0.0085092/step Wall: 19339.9, 0.0085092/step, 12.4187 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44746000 1860.3275 10409.7418 6843.9774 73.9544 -67443.2778 -738.7310 0.0000 0.0000 22027.9274 -26966.0803 311.3359 -48994.0077 -26801.9879 311.4780 21.2875 48.3212 310270.7075 35.7752 36.1840 PRESSURE: 44746500 -264.892 -65.2595 263.536 -65.2595 -769.376 -63.6641 263.536 -63.6641 -341.468 GPRESSURE: 44746500 -166.205 -140.869 317.865 19.6078 -712.65 47.9601 400.054 -11.7671 -345.395 PRESSAVG: 44746500 -25.8226 12.6795 65.2882 12.6795 -4.01965 80.5021 65.2882 80.5021 -3.89906 GPRESSAVG: 44746500 -24.6638 14.9426 66.0264 14.1556 -2.7539 78.4197 64.6829 82.7948 -4.89673 TIMING: 44746500 CPU: 19344.1, 0.00846424/step Wall: 19344.1, 0.00846424/step, 12.3519 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44746500 1831.3741 10380.2202 6868.8661 74.9628 -67787.6802 -732.5215 0.0000 0.0000 21961.5987 -27403.1798 310.3984 -49364.7785 -27232.7791 310.6433 -458.5788 -408.0833 310179.4270 -11.2471 -10.7715 PRESSURE: 44747000 182.355 -80.9693 251.997 -80.9693 -0.702443 63.3624 251.997 63.3624 -142.552 GPRESSURE: 44747000 238.883 -62.2434 146.59 -69.6085 -108.124 19.7039 273.691 192.787 -59.606 PRESSAVG: 44747000 18.5169 11.3464 56.5247 11.3464 22.2558 -2.49501 56.5247 -2.49501 7.62081 GPRESSAVG: 44747000 18.6906 9.80638 57.6743 14.435 22.9051 -3.38336 55.9513 -1.06722 7.94029 TIMING: 44747000 CPU: 19348.4, 0.00847881/step Wall: 19348.4, 0.00847881/step, 12.372 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44747000 1824.8087 10454.6320 6902.4935 96.7946 -67764.9869 -625.9957 0.0000 0.0000 21904.0933 -27208.1605 309.5856 -49112.2537 -27039.1181 309.9358 13.0334 23.7178 311408.5390 16.1312 16.5120 LDB: ============= START OF LOAD BALANCING ============== 19351.2 LDB: ============== END OF LOAD BALANCING =============== 19351.2 LDB: =============== DONE WITH MIGRATION ================ 19351.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19351.5 LDB: Largest compute 130 load 0.044074 is 14.7% of average load 0.300723 LDB: Average compute 0.010287 is 3.4% of average load 0.300723 LDB: TIME 19351.5 LOAD: AVG 0.300723 MAX 0.332492 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19351.5 LOAD: AVG 0.300723 MAX 0.332492 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19351.5 LOAD: AVG 0.300723 MAX 0.316951 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19351.5 LDB: =============== DONE WITH MIGRATION ================ 19351.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44747500 315.426 -100.013 135.719 -100.013 95.771 116.078 135.719 116.078 493.593 GPRESSURE: 44747500 292.238 -11.7793 116.805 -175.94 150.781 45.7961 54.1058 279.205 536.685 PRESSAVG: 44747500 -35.095 33.4622 -24.6956 33.4622 -40.7422 27.8202 -24.6956 27.8202 -14.1725 GPRESSAVG: 44747500 -35.0959 35.2139 -26.0799 30.6427 -41.7823 28.9426 -25.185 26.96 -14.184 TIMING: 44747500 CPU: 19352.6, 0.00845538/step Wall: 19352.6, 0.00845538/step, 12.3366 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44747500 1813.5717 10329.2351 6918.3770 91.3169 -67842.0898 -516.6878 0.0000 0.0000 21885.6082 -27320.6687 309.3244 -49206.2769 -27153.6141 310.3144 301.5968 326.5681 311888.3141 -30.0032 -30.3541 PRESSURE: 44748000 -407.783 -74.1874 137.516 -74.1874 -415.467 -135.348 137.516 -135.348 162.304 GPRESSURE: 44748000 -409.38 -210.186 128.871 -120.721 -197.372 -265.482 105.031 -354.13 -6.77614 PRESSAVG: 44748000 -25.764 -17.3672 82.9845 -17.3672 13.2095 14.6091 82.9845 14.6091 5.38571 GPRESSAVG: 44748000 -27.0036 -19.7684 82.4428 -14.6419 15.7045 14.3602 81.3685 13.4559 3.09541 TIMING: 44748000 CPU: 19356.8, 0.0084555/step Wall: 19356.8, 0.0084555/step, 12.3356 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44748000 1894.3332 10459.8084 6947.0632 87.3525 -67744.2223 -624.2371 0.0000 0.0000 21886.7243 -27093.1778 309.3401 -48979.9020 -26931.3562 310.5359 -220.3155 -204.5093 311297.1612 -2.3896 -2.7346 PRESSURE: 44748500 15.0165 -239.638 67.7615 -239.638 523.121 62.4059 67.7615 62.4059 239.228 GPRESSURE: 44748500 34.6729 64.4234 136.925 3.72811 557.132 183.111 264.265 113.694 227.977 PRESSAVG: 44748500 7.65313 -16.8017 104.591 -16.8017 8.82094 37.6473 104.591 37.6473 -13.2098 GPRESSAVG: 44748500 7.67946 -18.0861 102.456 -16.4859 8.87536 36.4304 104.847 36.787 -13.1744 TIMING: 44748500 CPU: 19361, 0.00842624/step Wall: 19361, 0.00842624/step, 12.2918 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44748500 1812.3349 10379.5478 6882.6421 77.4732 -67639.2104 -675.1695 0.0000 0.0000 21796.4023 -27365.9794 308.0635 -49162.3818 -27198.2919 310.3152 259.1219 273.2605 311732.6979 1.0881 1.1268 LDB: ============= START OF LOAD BALANCING ============== 19364.7 LDB: ============== END OF LOAD BALANCING =============== 19364.7 LDB: =============== DONE WITH MIGRATION ================ 19364.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19365 LDB: Largest compute 140 load 0.044847 is 15.0% of average load 0.299892 LDB: Average compute 0.010268 is 3.4% of average load 0.299892 LDB: TIME 19365 LOAD: AVG 0.299892 MAX 0.320653 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19365 LOAD: AVG 0.299892 MAX 0.320653 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19365 LOAD: AVG 0.299892 MAX 0.316318 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19365 LDB: =============== DONE WITH MIGRATION ================ 19365 Info: useSync: 1 useProxySync: 0 PRESSURE: 44749000 -657.962 -46.0238 -9.79963 -46.0238 134.268 -221.869 -9.79963 -221.869 -310.083 GPRESSURE: 44749000 -379.914 27.7268 -38.2943 155.25 66.5589 -154.208 27.4267 -232.958 -402.384 PRESSAVG: 44749000 1.49381 7.88903 18.7649 7.88903 -25.9902 0.899452 18.7649 0.899452 -1.38246 GPRESSAVG: 44749000 1.69694 6.7994 20.213 8.27744 -25.6309 2.27452 18.5575 0.632319 -1.61437 TIMING: 44749000 CPU: 19365.3, 0.0084674/step Wall: 19365.3, 0.0084674/step, 12.3506 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44749000 1844.3829 10315.2187 6854.9545 90.0270 -67862.9158 -574.7720 0.0000 0.0000 21873.1969 -27459.9080 309.1489 -49333.1048 -27292.2934 309.9968 -277.9256 -238.5800 311943.9749 -8.6263 -8.5161 PRESSURE: 44749500 209.275 -175.746 301.932 -175.746 582.162 229.718 301.932 229.718 244.562 GPRESSURE: 44749500 336.844 -207.293 211.919 -156.239 429.488 69.145 335.891 188.014 300.454 PRESSAVG: 44749500 -32.5013 -46.6176 9.87191 -46.6176 -8.62596 -27.7138 9.87191 -27.7138 18.6969 GPRESSAVG: 44749500 -31.2621 -45.3813 9.62151 -46.4517 -8.58025 -28.0639 10.1298 -27.3541 19.8575 TIMING: 44749500 CPU: 19369.5, 0.00840275/step Wall: 19369.5, 0.00840275/step, 12.2552 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44749500 1868.2473 10424.1051 6896.7020 82.7106 -67939.7919 -470.3851 0.0000 0.0000 21874.6290 -27263.7830 309.1692 -49138.4120 -27100.6948 309.9178 345.3329 355.5954 310621.4005 -7.4768 -6.6616 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: 44750000 -932.822 -18.3813 227.527 -18.3813 128.795 181.594 227.527 181.594 74.1657 GPRESSURE: 44750000 -566.068 -48.8742 -14.4091 80.9442 -213.042 110.288 257.546 209.799 100.771 PRESSAVG: 44750000 11.5141 14.6252 19.7965 14.6252 14.872 -21.5016 19.7965 -21.5016 0.0748467 GPRESSAVG: 44750000 11.042 12.9109 18.3856 14.7551 15.2047 -23.1891 21.3757 -21.8952 1.02853 TIMING: 44750000 CPU: 19373.7, 0.00844056/step Wall: 19373.7, 0.00844056/step, 12.3092 hours remaining, 3868.847656 MB of memory 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 1915.0594 10392.9849 6888.7185 90.3083 -67937.6358 -671.3323 0.0000 0.0000 21962.5392 -27359.3579 310.4117 -49321.8971 -27185.7345 310.2292 -243.2873 -226.1130 310414.7701 8.8203 9.0918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44750000 LDB: ============= START OF LOAD BALANCING ============== 19378.2 LDB: ============== END OF LOAD BALANCING =============== 19378.2 LDB: =============== DONE WITH MIGRATION ================ 19378.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19378.5 LDB: Largest compute 3238 load 0.042963 is 14.4% of average load 0.299284 LDB: Average compute 0.010227 is 3.4% of average load 0.299284 LDB: TIME 19378.5 LOAD: AVG 0.299284 MAX 0.321728 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19378.5 LOAD: AVG 0.299284 MAX 0.321728 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19378.5 LOAD: AVG 0.299284 MAX 0.314626 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19378.5 LDB: =============== DONE WITH MIGRATION ================ 19378.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44750500 -383.919 -169.144 -114.971 -169.144 -628.295 69.9935 -114.971 69.9935 -204.79 GPRESSURE: 44750500 -338.085 -20.9546 -168.586 -99.4882 -490.269 -33.765 -105.529 156.304 -299.943 PRESSAVG: 44750500 -40.4953 -14.8095 -34.0029 -14.8095 34.9754 -11.5548 -34.0029 -11.5548 13.1105 GPRESSAVG: 44750500 -41.2942 -15.7601 -33.4322 -16.4507 33.0803 -12.8672 -34.9657 -8.08486 15.5726 TIMING: 44750500 CPU: 19377.9, 0.00849074/step Wall: 19377.9, 0.00849074/step, 12.3812 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44750500 1885.7294 10281.3621 6887.8982 91.8335 -67761.6013 -694.8618 0.0000 0.0000 22003.2416 -27306.3982 310.9870 -49309.6399 -27133.0010 309.9388 -405.6683 -376.0988 311296.6754 2.5302 2.4529 PRESSURE: 44751000 -351.108 351.469 408.614 351.469 79.8263 -61.0444 408.614 -61.0444 -53.3994 GPRESSURE: 44751000 -192.225 180.56 363.853 120.052 77.9371 -191.281 549.713 -101.445 -138.422 PRESSAVG: 44751000 -43.2946 38.2845 76.0523 38.2845 27.8742 37.133 76.0523 37.133 -3.42018 GPRESSAVG: 44751000 -41.6671 36.5654 73.7297 35.6998 27.2488 37.5795 76.0206 35.3575 -3.41119 TIMING: 44751000 CPU: 19382.2, 0.00849106/step Wall: 19382.2, 0.00849106/step, 12.3804 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44751000 1931.6723 10334.2776 6930.1181 78.3065 -68064.4700 -506.7024 0.0000 0.0000 22005.0973 -27291.7008 311.0132 -49296.7981 -27119.3440 309.5822 -108.2270 -84.2365 310365.5850 -6.2802 -5.9432 PRESSURE: 44751500 -343.912 -24.3364 290.724 -24.3364 -84.8314 -73.4437 290.724 -73.4437 87.5666 GPRESSURE: 44751500 -411.184 -78.1615 242.521 141.938 46.4061 -249.329 254.777 -172.851 112.433 PRESSAVG: 44751500 -28.5018 13.9138 32.5461 13.9138 59.0452 -0.321439 32.5461 -0.321439 4.21561 GPRESSAVG: 44751500 -29.3584 12.2772 32.7034 15.4863 58.8223 -0.329926 32.4176 -1.29827 4.41167 TIMING: 44751500 CPU: 19386.4, 0.00845019/step Wall: 19386.4, 0.00845019/step, 12.3197 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44751500 1871.2372 10348.5240 6886.8505 84.9567 -67614.7434 -886.3035 0.0000 0.0000 22027.2586 -27282.2199 311.3264 -49309.4785 -27113.8591 310.9150 -113.7255 -84.1147 310189.6532 11.5863 11.2919 LDB: ============= START OF LOAD BALANCING ============== 19391.8 LDB: ============== END OF LOAD BALANCING =============== 19391.8 LDB: =============== DONE WITH MIGRATION ================ 19391.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19392.1 LDB: Largest compute 130 load 0.043940 is 14.6% of average load 0.299964 LDB: Average compute 0.010273 is 3.4% of average load 0.299964 LDB: TIME 19392.1 LOAD: AVG 0.299964 MAX 0.322815 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19392.1 LOAD: AVG 0.299964 MAX 0.322815 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19392.1 LOAD: AVG 0.299964 MAX 0.316078 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19392.1 LDB: =============== DONE WITH MIGRATION ================ 19392.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44752000 634.724 -84.0079 -416.949 -84.0079 390.22 -507.672 -416.949 -507.672 -260.703 GPRESSURE: 44752000 566.474 10.1604 -500.492 -92.8365 392.238 -248.516 -215.027 -297.154 -147.944 PRESSAVG: 44752000 -45.5436 -15.3608 -8.58638 -15.3608 64.5555 56.5888 -8.58638 56.5888 -10.7536 GPRESSAVG: 44752000 -45.4868 -14.6917 -9.35994 -16.4992 65.411 58.0233 -8.94597 53.689 -12.1923 TIMING: 44752000 CPU: 19390.7, 0.00853875/step Wall: 19390.7, 0.00853875/step, 12.4476 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44752000 1872.1821 10384.3499 6906.3796 79.4527 -67719.9559 -687.1868 0.0000 0.0000 22156.8302 -27007.9483 313.1577 -49164.7785 -26840.6642 311.4953 254.7471 270.2561 310529.7043 2.7528 2.5773 PRESSURE: 44752500 -247.208 105.856 563.953 105.856 281.251 21.2202 563.953 21.2202 129.862 GPRESSURE: 44752500 -200.82 9.0136 346.241 -66.8967 258.758 13.9792 326.539 225.373 184.427 PRESSAVG: 44752500 -25.9704 -14.7826 2.44433 -14.7826 21.8294 -12.9979 2.44433 -12.9979 -6.04689 GPRESSAVG: 44752500 -27.7874 -14.3865 1.35708 -14.9143 21.7548 -14.7946 2.37557 -12.0927 -7.3688 TIMING: 44752500 CPU: 19394.9, 0.00849611/step Wall: 19394.9, 0.00849611/step, 12.3843 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44752500 1932.0000 10420.3578 6897.8034 87.1363 -67586.4109 -810.3387 0.0000 0.0000 22034.0869 -27025.3652 311.4229 -49059.4521 -26857.0563 311.5998 54.6350 80.7883 309486.7307 -3.3960 -4.4672 PRESSURE: 44753000 659.835 106.183 307.445 106.183 395.944 569.425 307.445 569.425 331.636 GPRESSURE: 44753000 634.987 60.9958 332.643 112.018 636.078 452.592 102.359 399.563 182.616 PRESSAVG: 44753000 -9.71362 -2.80107 7.03103 -2.80107 57.6495 86.2117 7.03103 86.2117 -20.4534 GPRESSAVG: 44753000 -9.85408 -2.94667 6.30046 -3.23174 56.5299 86.9283 7.52158 86.7447 -20.2225 TIMING: 44753000 CPU: 19399.2, 0.00853107/step Wall: 19399.2, 0.00853107/step, 12.434 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44753000 1866.3898 10422.0805 6875.8576 84.1427 -67838.8443 -532.1368 0.0000 0.0000 22036.9849 -27085.5257 311.4639 -49122.5106 -26892.4413 312.0379 462.4716 484.5603 309821.6213 9.1608 8.8178 PRESSURE: 44753500 -35.3475 119.581 186.168 119.581 -30.5686 -101.169 186.168 -101.169 -544.071 GPRESSURE: 44753500 -92.7062 120.074 338.633 81.5374 24.7722 -202.522 182.372 -199.073 -485.734 PRESSAVG: 44753500 -4.29082 39.2381 62.223 39.2381 40.9468 26.7377 62.223 26.7377 -2.89152 GPRESSAVG: 44753500 -4.52577 40.2589 62.3934 38.4199 41.2681 27.7529 61.8486 28.2537 -0.270722 TIMING: 44753500 CPU: 19403.4, 0.00847799/step Wall: 19403.4, 0.00847799/step, 12.3555 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44753500 1925.7041 10431.4235 6951.8592 73.9712 -68097.5914 -466.6845 0.0000 0.0000 22029.5647 -27151.7532 311.3590 -49181.3179 -26978.3533 311.7162 -203.3289 -184.5559 309512.0694 11.2548 12.1572 LDB: ============= START OF LOAD BALANCING ============== 19405.4 LDB: ============== END OF LOAD BALANCING =============== 19405.4 LDB: =============== DONE WITH MIGRATION ================ 19405.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19405.7 LDB: Largest compute 3055 load 0.043310 is 14.3% of average load 0.301854 LDB: Average compute 0.010267 is 3.4% of average load 0.301854 LDB: TIME 19405.7 LOAD: AVG 0.301854 MAX 0.322383 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19405.7 LOAD: AVG 0.301854 MAX 0.322383 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19405.7 LOAD: AVG 0.301854 MAX 0.317759 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19405.8 LDB: =============== DONE WITH MIGRATION ================ 19405.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44754000 -205.579 108.13 36.9042 108.13 -790.452 43.8707 36.9042 43.8707 124.352 GPRESSURE: 44754000 -291.965 191.401 -42.2633 2.98365 -790.562 180.244 225.495 87.6814 253.753 PRESSAVG: 44754000 8.65581 -0.890841 48.2119 -0.890841 -24.434 -2.72546 48.2119 -2.72546 20.2931 GPRESSAVG: 44754000 7.97411 -2.47588 47.3498 0.671183 -23.9508 -1.56938 45.3568 -3.22298 19.5698 TIMING: 44754000 CPU: 19407.7, 0.00852126/step Wall: 19407.7, 0.00852126/step, 12.4174 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44754000 1901.9732 10433.6044 6890.4576 91.2883 -67620.1993 -748.4168 0.0000 0.0000 21966.8587 -27084.4339 310.4727 -49051.2926 -26920.2329 310.7670 -290.5597 -276.2580 310521.8734 1.5049 1.1977 PRESSURE: 44754500 -133.156 -232.576 -45.0728 -232.576 184.203 -39.4464 -45.0728 -39.4464 166.752 GPRESSURE: 44754500 111.179 -185.554 75.8522 -35.1415 143.712 -120.358 -94.28 48.3223 13.2715 PRESSAVG: 44754500 -20.6628 33.1103 -0.295656 33.1103 23.9989 32.5416 -0.295656 32.5416 1.43374 GPRESSAVG: 44754500 -21.1832 32.6213 0.643268 33.0951 22.9904 33.3118 1.54644 30.1995 1.9655 TIMING: 44754500 CPU: 19411.9, 0.00850362/step Wall: 19411.9, 0.00850362/step, 12.3905 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44754500 1831.4013 10307.0090 6845.1739 80.6977 -68011.4334 -503.0102 0.0000 0.0000 22080.6709 -27369.4909 312.0813 -49450.1618 -27205.7217 311.4245 72.5998 89.3876 310171.1633 1.5900 1.2576 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: 44755000 -163.467 -289.297 66.5883 -289.297 -44.7461 -280.344 66.5883 -280.344 -104.385 GPRESSURE: 44755000 -306.179 -434.182 231.759 -172.933 40.195 -190.462 247.393 -208.9 5.10479 PRESSAVG: 44755000 38.014 66.0799 -5.12623 66.0799 -13.8529 -40.3804 -5.12623 -40.3804 8.30363 GPRESSAVG: 44755000 39.2221 66.4669 -5.84264 65.3715 -13.2741 -42.0819 -5.73617 -39.3731 8.78947 TIMING: 44755000 CPU: 19416.2, 0.00854974/step Wall: 19416.2, 0.00854974/step, 12.4565 hours remaining, 3868.847656 MB of memory 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 1852.1759 10323.1837 6913.5795 77.9697 -67988.7177 -717.3517 0.0000 0.0000 21892.4762 -27646.6845 309.4214 -49539.1607 -27482.1083 309.6513 -104.1994 -86.9599 308203.0944 10.8216 11.5791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44755000 LDB: ============= START OF LOAD BALANCING ============== 19419 LDB: ============== END OF LOAD BALANCING =============== 19419 LDB: =============== DONE WITH MIGRATION ================ 19419 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19419.4 LDB: Largest compute 140 load 0.044194 is 14.6% of average load 0.301795 LDB: Average compute 0.010305 is 3.4% of average load 0.301795 LDB: TIME 19419.4 LOAD: AVG 0.301795 MAX 0.328749 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19419.4 LOAD: AVG 0.301795 MAX 0.328749 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19419.4 LOAD: AVG 0.301795 MAX 0.318066 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19419.4 LDB: =============== DONE WITH MIGRATION ================ 19419.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44755500 -257.512 -35.7743 -100.497 -35.7743 64.7662 -183.187 -100.497 -183.187 -342.235 GPRESSURE: 44755500 -321.934 -210.682 -110.282 240.021 69.2273 -174.995 -359.658 8.06709 -233.238 PRESSAVG: 44755500 -72.8736 -0.368168 28.7929 -0.368168 78.1595 -7.05999 28.7929 -7.05999 39.5667 GPRESSAVG: 44755500 -74.4194 -0.989543 29.037 -2.09846 78.4292 -7.53835 28.2886 -9.23508 40.5277 TIMING: 44755500 CPU: 19420.5, 0.00851423/step Wall: 19420.5, 0.00851423/step, 12.4036 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44755500 1881.0540 10446.5544 6884.1242 93.5289 -68012.4226 -655.0664 0.0000 0.0000 21943.0447 -27419.1828 310.1361 -49362.2275 -27256.5792 308.8797 -178.3267 -161.9817 310250.9732 14.9509 14.8458 PRESSURE: 44756000 72.3729 280.298 216.402 280.298 -97.9828 150.421 216.402 150.421 538.993 GPRESSURE: 44756000 52.555 363.055 289.407 321.74 86.1898 104.535 266.328 67.3367 412.22 PRESSAVG: 44756000 -5.95822 8.91892 33.7957 8.91892 52.4668 -6.2108 33.7957 -6.2108 40.4432 GPRESSAVG: 44756000 -7.39878 9.20586 36.437 9.74763 51.8468 -5.74114 35.8015 -8.15884 40.8684 TIMING: 44756000 CPU: 19424.7, 0.00847085/step Wall: 19424.7, 0.00847085/step, 12.3392 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44756000 1915.8539 10490.7327 6858.4766 76.5481 -68007.8439 -614.4592 0.0000 0.0000 21716.4225 -27564.2694 306.9331 -49280.6919 -27408.3101 310.0768 171.1277 183.6550 310372.5723 28.9839 28.4388 PRESSURE: 44756500 -708.449 -397.499 -51.2149 -397.499 34.6409 -136.172 -51.2149 -136.172 -522.593 GPRESSURE: 44756500 -521.987 -321.208 107.058 -207.946 -134.011 -264.022 -53.782 -186.191 -519.177 PRESSAVG: 44756500 5.30639 52.5156 21.5807 52.5156 -53.9203 -29.4875 21.5807 -29.4875 -16.3546 GPRESSAVG: 44756500 2.91912 53.1148 22.123 51.7554 -54.1621 -29.8649 22.6209 -29.8354 -17.6294 TIMING: 44756500 CPU: 19429, 0.00848336/step Wall: 19429, 0.00848336/step, 12.3563 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44756500 1854.5915 10308.3406 6893.5426 80.4726 -67954.4485 -737.6873 0.0000 0.0000 21930.2249 -27624.9637 309.9550 -49555.1886 -27444.5984 308.8330 -398.8004 -391.7248 310912.3532 -21.6562 -22.9575 LDB: ============= START OF LOAD BALANCING ============== 19432.6 LDB: ============== END OF LOAD BALANCING =============== 19432.6 LDB: =============== DONE WITH MIGRATION ================ 19432.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19433 LDB: Largest compute 140 load 0.042650 is 14.1% of average load 0.301921 LDB: Average compute 0.010276 is 3.4% of average load 0.301921 LDB: TIME 19433 LOAD: AVG 0.301921 MAX 0.333177 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19433 LOAD: AVG 0.301921 MAX 0.333177 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19433 LOAD: AVG 0.301921 MAX 0.318253 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19433 LDB: =============== DONE WITH MIGRATION ================ 19433 Info: useSync: 1 useProxySync: 0 PRESSURE: 44757000 -270.975 160.57 220.383 160.57 -641.283 148.647 220.383 148.647 -701.621 GPRESSURE: 44757000 -293.133 15.0413 151.158 253.594 -596.072 226.056 71.3457 83.8055 -714.582 PRESSAVG: 44757000 -40.9803 33.3633 -8.88542 33.3633 20.1708 -28.8068 -8.88542 -28.8068 12.1124 GPRESSAVG: 44757000 -38.6697 32.7154 -6.3887 34.6228 21.8661 -29.2131 -10.0246 -29.3578 11.5028 TIMING: 44757000 CPU: 19433.2, 0.00853079/step Wall: 19433.2, 0.00853079/step, 12.4242 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44757000 1896.7638 10308.2701 6923.3827 86.3167 -67674.4708 -787.7345 0.0000 0.0000 21791.1506 -27456.3213 307.9893 -49247.4719 -27281.3024 309.0832 -537.9599 -534.5958 311381.8953 -2.8990 -1.7669 PRESSURE: 44757500 181.009 -91.6834 26.6333 -91.6834 411.28 -108.324 26.6333 -108.324 402.074 GPRESSURE: 44757500 287.465 -158.328 -116.372 -183.035 470.989 -139.451 122.136 -123.219 300.591 PRESSAVG: 44757500 -2.95415 -29.3558 13.9245 -29.3558 -32.6945 -6.01961 13.9245 -6.01961 19.1435 GPRESSAVG: 44757500 -5.37179 -29.2961 13.2339 -31.763 -31.6025 -3.7563 15.0193 -8.47948 19.5165 TIMING: 44757500 CPU: 19437.5, 0.00852593/step Wall: 19437.5, 0.00852593/step, 12.4159 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44757500 1794.6258 10350.5489 6934.4979 82.8856 -67670.5936 -746.7247 0.0000 0.0000 21916.5237 -27338.2364 309.7613 -49254.7601 -27156.8207 310.6072 331.4541 353.0148 310037.4661 -5.5017 -5.8192 PRESSURE: 44758000 440.421 539.855 158.608 539.855 29.6451 -1.84296 158.608 -1.84296 -68.0605 GPRESSURE: 44758000 305.796 312.974 113.719 394.932 -63.2344 73.5122 249.641 -70.1659 177.886 PRESSAVG: 44758000 10.0406 -3.86325 42.4739 -3.86325 -11.087 -64.579 42.4739 -64.579 8.08404 GPRESSAVG: 44758000 9.66958 -4.4709 43.6105 -3.914 -11.2248 -65.6464 45.5532 -65.2771 8.9721 TIMING: 44758000 CPU: 19441.7, 0.00852704/step Wall: 19441.7, 0.00852704/step, 12.4163 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44758000 1816.5879 10344.7120 6922.3104 69.7563 -67919.9428 -536.4714 0.0000 0.0000 21973.7876 -27329.2600 310.5707 -49303.0476 -27158.6700 310.5971 134.0018 140.1489 310650.6783 2.3459 2.4723 LDB: ============= START OF LOAD BALANCING ============== 19446.3 LDB: ============== END OF LOAD BALANCING =============== 19446.3 LDB: =============== DONE WITH MIGRATION ================ 19446.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19446.6 LDB: Largest compute 1378 load 0.041807 is 14.0% of average load 0.299101 LDB: Average compute 0.010241 is 3.4% of average load 0.299101 LDB: TIME 19446.6 LOAD: AVG 0.299101 MAX 0.323792 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19446.6 LOAD: AVG 0.299101 MAX 0.323792 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19446.6 LOAD: AVG 0.299101 MAX 0.315543 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19446.6 LDB: =============== DONE WITH MIGRATION ================ 19446.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44758500 154.62 97.1666 43.0543 97.1666 33.8722 349.712 43.0543 349.712 241.424 GPRESSURE: 44758500 233.678 123.876 75.8417 15.3413 107.935 328.734 53.0089 89.0247 109.089 PRESSAVG: 44758500 -19.1831 -16.4589 29.5661 -16.4589 23.5093 -5.9628 29.5661 -5.9628 1.03322 GPRESSAVG: 44758500 -18.3249 -13.2212 29.8443 -17.6772 24.0574 -5.16896 29.0563 -3.62804 0.963111 TIMING: 44758500 CPU: 19446, 0.00853361/step Wall: 19446, 0.00853361/step, 12.4247 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44758500 1870.5104 10389.7890 6877.0353 79.5888 -67927.7216 -518.9807 0.0000 0.0000 21804.4283 -27425.3505 308.1770 -49229.7788 -27269.4877 310.3413 143.3051 150.2341 310920.5780 1.7865 2.2319 PRESSURE: 44759000 519.832 69.2633 -220.415 69.2633 74.272 -320.559 -220.415 -320.559 -273.848 GPRESSURE: 44759000 409.104 -93.6576 -198.689 47.7535 61.2619 -421.285 55.3192 -229.564 -77.5652 PRESSAVG: 44759000 -54.3061 16.2883 7.73944 16.2883 20.2412 -51.9023 7.73944 -51.9023 -5.3808 GPRESSAVG: 44759000 -54.2341 14.9085 6.51333 17.8023 19.7844 -53.1801 8.97641 -53.5799 -2.87846 TIMING: 44759000 CPU: 19450.3, 0.00853864/step Wall: 19450.3, 0.00853864/step, 12.4308 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44759000 1793.1760 10309.1357 6862.5987 83.7321 -67390.9278 -747.4368 0.0000 0.0000 21870.4365 -27219.2855 309.1099 -49089.7221 -27051.0428 310.3788 106.7520 130.9336 312515.5888 -13.1486 -12.4427 PRESSURE: 44759500 -214.663 182.183 -158.605 182.183 42.407 -112.163 -158.605 -112.163 65.2595 GPRESSURE: 44759500 -98.7442 231.762 -194.416 181.424 -23.6832 -131.391 -178.878 13.5628 74.6152 PRESSAVG: 44759500 21.4734 14.3004 63.2521 14.3004 17.8068 -83.9005 63.2521 -83.9005 22.3039 GPRESSAVG: 44759500 22.0568 13.4402 64.3188 13.3015 18.0185 -81.8299 62.6703 -86.5226 22.3173 TIMING: 44759500 CPU: 19454.6, 0.00855911/step Wall: 19454.6, 0.00855911/step, 12.4594 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44759500 1847.1534 10182.5077 6841.7128 91.4885 -67753.2654 -712.4192 0.0000 0.0000 22189.6972 -27313.1252 313.6223 -49502.8223 -27130.9656 310.1266 -35.6655 -15.9374 310444.6957 20.5280 20.7975 LDB: ============= START OF LOAD BALANCING ============== 19459.9 LDB: ============== END OF LOAD BALANCING =============== 19459.9 LDB: =============== DONE WITH MIGRATION ================ 19459.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19460.2 LDB: Largest compute 130 load 0.043218 is 14.4% of average load 0.300352 LDB: Average compute 0.010228 is 3.4% of average load 0.300352 LDB: TIME 19460.3 LOAD: AVG 0.300352 MAX 0.331756 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19460.3 LOAD: AVG 0.300352 MAX 0.331756 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19460.3 LOAD: AVG 0.300352 MAX 0.316689 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19460.3 LDB: =============== DONE WITH MIGRATION ================ 19460.3 Info: useSync: 1 useProxySync: 0 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: 44760000 -740.849 -132.685 -284.327 -132.685 -218.677 -65.9353 -284.327 -65.9353 258.951 GPRESSURE: 44760000 -681.119 -237.209 -308.718 -20.4121 -186.939 -94.6316 -151.57 -128.124 307.884 PRESSAVG: 44760000 -46.0544 -0.637935 29.9694 -0.637935 6.50245 -97.9199 29.9694 -97.9199 7.5577 GPRESSAVG: 44760000 -46.1065 -1.66842 28.7983 -1.02954 7.05548 -96.6758 31.4709 -98.731 7.49557 TIMING: 44760000 CPU: 19458.8, 0.00849139/step Wall: 19458.8, 0.00849139/step, 12.3597 hours remaining, 3868.847656 MB of memory 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 1878.2187 10358.5793 6858.2489 83.2661 -67716.6585 -601.5496 0.0000 0.0000 21921.8693 -27218.0258 309.8369 -49139.8951 -27053.5418 311.0832 -233.5248 -186.7248 311985.7311 -10.6647 -10.5185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44760000 PRESSURE: 44760500 43.0701 203.456 107.477 203.456 -80.8774 99.446 107.477 99.446 -726.165 GPRESSURE: 44760500 46.3138 -53.839 178.766 215.962 -241.93 117.018 51.7664 16.1762 -590.023 PRESSAVG: 44760500 -27.6121 -37.121 -43.1016 -37.121 48.3534 -11.1062 -43.1016 -11.1062 -1.37932 GPRESSAVG: 44760500 -26.6717 -37.2121 -41.5074 -35.5737 50.0234 -13.1812 -45.5007 -10.3763 -5.17066 TIMING: 44760500 CPU: 19463.1, 0.00864587/step Wall: 19463.1, 0.00864587/step, 12.5833 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44760500 1896.9663 10360.5524 6891.6207 78.5190 -67739.1006 -688.9858 0.0000 0.0000 22033.8084 -27166.6195 311.4190 -49200.4279 -27009.8191 310.6941 -254.6576 -261.8798 311396.2571 6.4540 6.0603 PRESSURE: 44761000 -578.583 -91.1829 110.9 -91.1829 -195.884 53.8381 110.9 53.8381 -257.243 GPRESSURE: 44761000 -519.824 -21.2834 162.264 -83.5373 -307.802 63.9453 -118.308 13.3484 -233.189 PRESSAVG: 44761000 10.9809 4.3166 9.11253 4.3166 4.88549 21.7854 9.11253 21.7854 -11.8159 GPRESSAVG: 44761000 9.25817 3.04906 8.59088 4.64696 5.35363 21.2587 8.60424 20.4972 -10.721 TIMING: 44761000 CPU: 19467.5, 0.00872942/step Wall: 19467.5, 0.00872942/step, 12.7037 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44761000 1887.2269 10414.0924 6874.0018 80.4407 -67847.5045 -609.2549 0.0000 0.0000 21987.8507 -27213.1470 310.7694 -49200.9977 -27042.0385 310.9938 -343.9033 -353.6046 310987.1801 1.3502 1.2969 PRESSURE: 44761500 -92.1026 -45.0251 -138.956 -45.0251 -434.551 -135.482 -138.956 -135.482 272.707 GPRESSURE: 44761500 -154.987 -71.6298 -123.435 90.3363 -368.207 -22.4499 29.4929 -116.121 326.139 PRESSAVG: 44761500 17.7818 -38.5286 17.7852 -38.5286 8.76366 47.1524 17.7852 47.1524 64.5611 GPRESSAVG: 44761500 17.5093 -39.1897 19.0092 -37.0131 9.65738 46.3835 18.3037 46.4425 64.3545 TIMING: 44761500 CPU: 19471.8, 0.00859095/step Wall: 19471.8, 0.00859095/step, 12.501 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44761500 1923.4523 10442.3492 6862.9925 81.7228 -67934.5087 -528.7368 0.0000 0.0000 21909.0870 -27243.6416 309.6562 -49152.7286 -27075.6711 311.0900 -84.6489 -65.6848 311199.5476 30.3688 30.5071 LDB: ============= START OF LOAD BALANCING ============== 19473.8 LDB: ============== END OF LOAD BALANCING =============== 19473.8 LDB: =============== DONE WITH MIGRATION ================ 19473.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19474.1 LDB: Largest compute 1532 load 0.041960 is 13.9% of average load 0.300830 LDB: Average compute 0.010264 is 3.4% of average load 0.300830 LDB: TIME 19474.1 LOAD: AVG 0.30083 MAX 0.332332 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19474.1 LOAD: AVG 0.30083 MAX 0.332332 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19474.1 LOAD: AVG 0.30083 MAX 0.31737 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19474.1 LDB: =============== DONE WITH MIGRATION ================ 19474.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44762000 2.18803 81.5871 -203.226 81.5871 -327.435 -336.356 -203.226 -336.356 605.683 GPRESSURE: 44762000 -37.0458 137.822 -137.656 93.7876 -139.015 -242.999 -160.695 -307.298 472.331 PRESSAVG: 44762000 33.4705 -23.8762 21.5072 -23.8762 -53.9093 -42.7365 21.5072 -42.7365 -11.7377 GPRESSAVG: 44762000 33.8598 -22.1572 21.9802 -24.8512 -56.2692 -42.1512 20.2321 -39.8902 -12.172 TIMING: 44762000 CPU: 19476, 0.00850727/step Wall: 19476, 0.00850727/step, 12.3781 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44762000 1857.7609 10177.3201 6856.7281 96.2394 -67200.4379 -947.8484 0.0000 0.0000 21954.3819 -27205.8560 310.2964 -49160.2378 -27025.0544 309.2815 93.4788 98.7566 312538.5401 -10.7255 -11.5271 PRESSURE: 44762500 -130.784 147.881 -99.2608 147.881 11.6526 -121.946 -99.2608 -121.946 -175.184 GPRESSURE: 44762500 -131.73 50.2121 -58.5654 24.2879 98.6373 -15.7908 -119.801 -60.719 -232.085 PRESSAVG: 44762500 15.2188 -35.7359 -14.2207 -35.7359 0.0933161 -65.6356 -14.2207 -65.6356 -37.5532 GPRESSAVG: 44762500 15.8302 -34.3183 -13.8995 -35.3413 -0.106717 -67.3185 -13.5854 -65.8514 -37.6388 TIMING: 44762500 CPU: 19480.3, 0.00848742/step Wall: 19480.3, 0.00848742/step, 12.348 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44762500 1896.0293 10291.4480 6861.0113 87.9496 -67882.9701 -544.9538 0.0000 0.0000 21943.5942 -27347.8915 310.1439 -49291.4857 -27172.8118 310.5092 -98.1050 -88.3924 311649.7547 -7.4137 -7.3051 PRESSURE: 44763000 211.991 283.321 -49.1637 283.321 66.0088 -17.1886 -49.1637 -17.1886 350.354 GPRESSURE: 44763000 309.355 269.633 -92.6248 329.986 44.3408 -125.703 70.8941 137.001 262.629 PRESSAVG: 44763000 -2.62712 -28.6985 1.36932 -28.6985 -36.3088 46.8115 1.36932 46.8115 -23.586 GPRESSAVG: 44763000 -0.68068 -26.2856 0.849695 -28.2239 -34.6587 48.1906 0.982353 47.4653 -22.4013 TIMING: 44763000 CPU: 19484.5, 0.00848191/step Wall: 19484.5, 0.00848191/step, 12.3388 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44763000 1860.1460 10330.2718 6840.0699 88.3539 -67853.3376 -576.6468 0.0000 0.0000 21889.8658 -27421.2769 309.3845 -49311.1427 -27244.8428 309.8569 209.4512 205.4414 310738.1343 -20.8406 -19.2469 LDB: ============= START OF LOAD BALANCING ============== 19487.3 LDB: ============== END OF LOAD BALANCING =============== 19487.3 LDB: =============== DONE WITH MIGRATION ================ 19487.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19487.7 LDB: Largest compute 3055 load 0.045358 is 15.1% of average load 0.300630 LDB: Average compute 0.010281 is 3.4% of average load 0.300630 LDB: TIME 19487.7 LOAD: AVG 0.30063 MAX 0.328188 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19487.7 LOAD: AVG 0.30063 MAX 0.328188 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19487.7 LOAD: AVG 0.30063 MAX 0.31615 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19487.7 LDB: =============== DONE WITH MIGRATION ================ 19487.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44763500 491.848 -117.314 18.2465 -117.314 291.51 -309.762 18.2465 -309.762 -669.227 GPRESSURE: 44763500 400.895 -17.4121 -75.1413 33.24 234.957 -353.192 -75.9711 -303.409 -456.68 PRESSAVG: 44763500 -7.14587 -39.3015 -40.3039 -39.3015 18.2021 23.9973 -40.3039 23.9973 -4.91379 GPRESSAVG: 44763500 -7.25192 -39.3446 -40.1629 -41.7098 20.7216 24.9849 -41.4332 22.1771 -5.49158 TIMING: 44763500 CPU: 19488.8, 0.00848303/step Wall: 19488.8, 0.00848303/step, 12.3393 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44763500 1897.5159 10530.2630 6868.5307 81.6336 -67899.9374 -658.4520 0.0000 0.0000 21953.2940 -27227.1522 310.2810 -49180.4463 -27054.2264 309.5869 38.0436 59.7240 310186.6636 2.0475 2.6594 PRESSURE: 44764000 -203.804 403.821 49.2924 403.821 -181.951 245.037 49.2924 245.037 -655.586 GPRESSURE: 44764000 -87.8222 407.289 60.3473 406.31 -258.792 399.843 -12.6972 -2.74613 -657.264 PRESSAVG: 44764000 1.38789 1.36283 51.682 1.36283 5.50502 -34.8713 51.682 -34.8713 1.90275 GPRESSAVG: 44764000 1.41302 2.12182 50.3717 1.04857 2.43719 -35.687 53.346 -35.4583 2.81713 TIMING: 44764000 CPU: 19493, 0.00847226/step Wall: 19493, 0.00847226/step, 12.3224 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44764000 1833.7408 10350.5726 6842.3656 87.2928 -67674.7428 -660.0300 0.0000 0.0000 21880.0537 -27340.7474 309.2458 -49220.8010 -27177.7956 310.7416 -347.1135 -334.6261 310725.6097 2.9319 2.2224 PRESSURE: 44764500 -418.149 -134.137 -289.733 -134.137 -190.601 -272.753 -289.733 -272.753 448.883 GPRESSURE: 44764500 -278.858 -176.007 -303.361 -230.1 -188.734 30.38 -250.279 -126.334 293.384 PRESSAVG: 44764500 21.8618 -37.1336 37.6903 -37.1336 13.4118 30.6307 37.6903 30.6307 -6.79287 GPRESSAVG: 44764500 21.6043 -38.0349 37.9149 -36.6973 12.9464 30.0097 33.2453 30.785 -7.26731 TIMING: 44764500 CPU: 19497.3, 0.00849806/step Wall: 19497.3, 0.00849806/step, 12.3588 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44764500 1906.4064 10372.9168 6892.0997 84.7617 -67595.3838 -752.2695 0.0000 0.0000 21908.3431 -27183.1259 309.6457 -49091.4689 -27016.1460 310.2655 -53.2886 -58.0696 309444.4549 9.4936 9.0945 LDB: ============= START OF LOAD BALANCING ============== 19500.9 LDB: ============== END OF LOAD BALANCING =============== 19500.9 LDB: =============== DONE WITH MIGRATION ================ 19500.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19501.3 LDB: Largest compute 140 load 0.045797 is 15.2% of average load 0.300370 LDB: Average compute 0.010249 is 3.4% of average load 0.300370 LDB: TIME 19501.3 LOAD: AVG 0.30037 MAX 0.329839 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19501.3 LOAD: AVG 0.30037 MAX 0.329839 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19501.3 LOAD: AVG 0.30037 MAX 0.316882 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19501.3 LDB: =============== DONE WITH MIGRATION ================ 19501.3 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 44765000 668.999 -143.927 -287.316 -143.927 871.153 209.828 -287.316 209.828 309.235 GPRESSURE: 44765000 731.577 -72.7228 -298.003 -185.169 778.154 246.595 -38.9054 4.32607 343.964 PRESSAVG: 44765000 -12.0972 21.8911 18.5017 21.8911 -4.499 46.6121 18.5017 46.6121 -31.3558 GPRESSAVG: 44765000 -13.4463 22.5256 19.252 20.9549 -5.5084 45.9035 19.6623 46.0313 -30.3706 TIMING: 44765000 CPU: 19501.5, 0.00854479/step Wall: 19501.5, 0.00854479/step, 12.4255 hours remaining, 3868.847656 MB of memory 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 1904.4966 10559.0087 6866.2402 82.5359 -67847.3351 -560.3069 0.0000 0.0000 22058.0249 -26937.3357 311.7612 -48995.3606 -26768.2499 311.3504 616.4625 617.8980 310653.1573 -15.9840 -16.4418 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44765000 PRESSURE: 44765500 66.2523 389.246 -289.668 389.246 -189.761 -96.4355 -289.668 -96.4355 572.006 GPRESSURE: 44765500 64.6318 348.166 -261.118 281.556 -255.357 -167.141 -113.061 -44.784 565.851 PRESSAVG: 44765500 14.5337 -55.1236 7.51433 -55.1236 -37.1907 -25.4374 7.51433 -25.4374 8.04692 GPRESSAVG: 44765500 13.9487 -54.6937 8.78896 -53.4623 -34.2805 -27.3307 7.63709 -22.9257 8.47106 TIMING: 44765500 CPU: 19505.8, 0.00846174/step Wall: 19505.8, 0.00846174/step, 12.3036 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44765500 1870.7963 10474.5342 6883.7607 81.4574 -67690.6096 -793.2422 0.0000 0.0000 21969.8729 -27203.4304 310.5153 -49173.3033 -27032.9148 311.1190 149.4993 125.0420 310598.1773 -4.8700 -3.9535 PRESSURE: 44766000 463.357 89.8333 89.0536 89.8333 582.216 -10.2419 89.0536 -10.2419 -93.4599 GPRESSURE: 44766000 574.985 -24.2896 65.197 213.27 505.856 -78.4083 239.324 80.1268 -106.343 PRESSAVG: 44766000 26.6607 -59.7608 -46.6235 -59.7608 -37.1796 -28.8505 -46.6235 -28.8505 -24.1909 GPRESSAVG: 44766000 27.6856 -62.2154 -46.5951 -58.5808 -38.9402 -29.3354 -46.8709 -29.519 -25.0569 TIMING: 44766000 CPU: 19510, 0.00846708/step Wall: 19510, 0.00846708/step, 12.3102 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44766000 1892.9063 10364.5186 6853.8295 89.9432 -67702.5424 -749.7825 0.0000 0.0000 21916.3952 -27334.7320 309.7595 -49251.1272 -27164.7697 309.4965 317.3708 324.8324 310248.0816 -11.5699 -12.1038 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 130 load 0.046989 is 15.5% of average load 0.302323 LDB: Average compute 0.010298 is 3.4% of average load 0.302323 LDB: TIME 19514.9 LOAD: AVG 0.302323 MAX 0.32831 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19514.9 LOAD: AVG 0.302323 MAX 0.32831 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19514.9 LOAD: AVG 0.302323 MAX 0.318442 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19514.9 LDB: =============== DONE WITH MIGRATION ================ 19514.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44766500 413.866 -151.696 159.365 -151.696 154.394 82.9294 159.365 82.9294 95.3801 GPRESSURE: 44766500 416.071 -320.118 148.86 -110.267 153.824 63.7942 86.0585 -21.467 192.974 PRESSAVG: 44766500 31.6624 -25.4534 -65.9974 -25.4534 -27.3684 -26.6054 -65.9974 -26.6054 25.5748 GPRESSAVG: 44766500 32.1408 -23.6924 -65.8419 -28.5418 -26.7969 -26.2868 -68.1846 -25.2682 26.1292 TIMING: 44766500 CPU: 19514.3, 0.0085744/step Wall: 19514.3, 0.0085744/step, 12.465 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44766500 1865.4911 10248.7832 6870.5717 77.0271 -67669.3290 -693.5592 0.0000 0.0000 22123.6824 -27177.3327 312.6892 -49301.0151 -27000.0865 310.5027 221.2136 254.2898 309795.1445 9.9563 10.4910 PRESSURE: 44767000 -397.375 167.686 334.026 167.686 -496.157 -76.2271 334.026 -76.2271 420.188 GPRESSURE: 44767000 -242.951 105.166 406.585 110.441 -468.931 37.7184 236.59 -203.053 338.238 PRESSAVG: 44767000 21.8692 -13.0268 -42.4402 -13.0268 -21.9334 -15.1643 -42.4402 -15.1643 5.2598 GPRESSAVG: 44767000 20.0937 -13.246 -42.8817 -12.316 -22.1814 -14.2796 -39.2553 -13.5337 4.41632 TIMING: 44767000 CPU: 19518.5, 0.00842514/step Wall: 19518.5, 0.00842514/step, 12.2469 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44767000 1888.7911 10387.8764 6826.4337 86.1324 -67799.9412 -614.5701 0.0000 0.0000 22062.0795 -27163.1983 311.8185 -49225.2778 -26992.3310 310.7440 -157.7812 -124.5478 311227.8552 1.7319 0.7762 PRESSURE: 44767500 82.0913 13.3543 -352.011 13.3543 82.1103 -167.696 -352.011 -167.696 216.186 GPRESSURE: 44767500 75.6005 39.7669 -357.988 67.133 248.946 31.4873 -182.907 -54.139 151.217 PRESSAVG: 44767500 10.4287 -6.72148 -22.7651 -6.72148 38.4501 -18.3785 -22.7651 -18.3785 8.28969 GPRESSAVG: 44767500 11.1221 -4.61837 -21.7329 -9.10967 36.8751 -17.8549 -23.7607 -18.3159 7.75997 TIMING: 44767500 CPU: 19522.7, 0.00846338/step Wall: 19522.7, 0.00846338/step, 12.3013 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44767500 1872.8604 10398.5213 6838.9786 87.2788 -67740.4846 -679.2896 0.0000 0.0000 21967.1694 -27254.9658 310.4771 -49222.1352 -27081.1270 311.3856 126.7960 158.5878 310373.3376 19.0561 18.5857 LDB: ============= START OF LOAD BALANCING ============== 19528.1 LDB: ============== END OF LOAD BALANCING =============== 19528.1 LDB: =============== DONE WITH MIGRATION ================ 19528.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19528.4 LDB: Largest compute 1414 load 0.043786 is 14.6% of average load 0.300747 LDB: Average compute 0.010230 is 3.4% of average load 0.300747 LDB: TIME 19528.4 LOAD: AVG 0.300747 MAX 0.320004 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19528.4 LOAD: AVG 0.300747 MAX 0.320004 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19528.4 LOAD: AVG 0.300747 MAX 0.317005 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19528.4 LDB: =============== DONE WITH MIGRATION ================ 19528.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44768000 -531.962 -66.3747 -220.641 -66.3747 -206.491 -146.897 -220.641 -146.897 263.848 GPRESSURE: 44768000 -597.579 -78.1222 -252.959 -126.814 -138.676 -187.5 -203.947 -92.7067 326.578 PRESSAVG: 44768000 -64.9541 27.6846 -25.8601 27.6846 49.5453 -11.2048 -25.8601 -11.2048 -3.9165 GPRESSAVG: 44768000 -65.5525 27.9014 -25.1908 29.0323 50.7873 -10.7652 -24.8088 -10.0407 -3.74767 TIMING: 44768000 CPU: 19527, 0.0084573/step Wall: 19527, 0.0084573/step, 12.2913 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44768000 1827.3131 10335.0742 6763.7181 90.2491 -67634.8523 -601.3463 0.0000 0.0000 21984.4449 -27235.3991 310.7213 -49219.8440 -27063.9543 310.0544 -158.2013 -136.5591 311196.0284 -6.4417 -6.1709 PRESSURE: 44768500 -164.234 231.411 -296.978 231.411 743.42 -431.45 -296.978 -431.45 -173.855 GPRESSURE: 44768500 -224.98 98.174 -280.382 157.682 916.085 -529.848 -331.298 -188.569 -181.273 PRESSAVG: 44768500 21.7582 22.2189 27.1298 22.2189 35.2355 -15.4286 27.1298 -15.4286 -30.2334 GPRESSAVG: 44768500 22.5625 20.7836 28.478 22.0754 34.5751 -14.8292 25.1449 -18.1145 -29.8077 TIMING: 44768500 CPU: 19531.2, 0.0085003/step Wall: 19531.2, 0.0085003/step, 12.3526 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44768500 1924.5229 10356.7134 6880.1457 84.5299 -67508.7695 -697.7403 0.0000 0.0000 21824.7301 -27135.8678 308.4639 -48960.5979 -26967.3025 310.9327 135.1103 169.9439 310127.3730 8.9201 9.1100 PRESSURE: 44769000 -87.6111 52.2315 133.986 52.2315 459.281 -220.722 133.986 -220.722 -493.632 GPRESSURE: 44769000 52.8135 4.33926 143.065 129.594 317.217 -215.348 222.183 -271.062 -442.914 PRESSAVG: 44769000 22.9322 -37.253 3.38501 -37.253 56.6491 6.32695 3.38501 6.32695 -17.6896 GPRESSAVG: 44769000 25.0694 -35.7606 2.41134 -35.4355 57.1787 5.97523 2.59977 6.307 -17.9128 TIMING: 44769000 CPU: 19535.4, 0.00847041/step Wall: 19535.4, 0.00847041/step, 12.308 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44769000 1820.4936 10404.2029 6822.6753 83.8244 -67679.0536 -697.2964 0.0000 0.0000 22050.8719 -27194.2819 311.6601 -49245.1538 -27025.9853 310.5647 -40.6540 -24.2944 309829.9940 20.6306 21.4451 PRESSURE: 44769500 176.518 -214.688 -116.967 -214.688 390.521 -115.909 -116.967 -115.909 295.447 GPRESSURE: 44769500 233.355 50.6182 -28.8438 -378.974 547.285 83.4063 -168.814 -151.815 104.912 PRESSAVG: 44769500 29.3189 24.4455 55.1183 24.4455 -54.3993 42.2639 55.1183 42.2639 -16.124 GPRESSAVG: 44769500 28.9502 24.9155 57.8427 24.4864 -53.7069 42.3908 58.6917 41.4923 -18.3718 TIMING: 44769500 CPU: 19539.7, 0.0085059/step Wall: 19539.7, 0.0085059/step, 12.3584 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44769500 1839.4934 10423.6110 6814.2554 71.6315 -67704.1951 -591.9958 0.0000 0.0000 21962.8935 -27184.3061 310.4167 -49147.1996 -27021.4041 310.3311 287.4953 295.1840 310874.2323 -13.7348 -14.3762 LDB: ============= START OF LOAD BALANCING ============== 19541.7 LDB: ============== END OF LOAD BALANCING =============== 19541.7 LDB: =============== DONE WITH MIGRATION ================ 19541.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19542 LDB: Largest compute 130 load 0.043326 is 14.4% of average load 0.300711 LDB: Average compute 0.010266 is 3.4% of average load 0.300711 LDB: TIME 19542 LOAD: AVG 0.300711 MAX 0.329708 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19542 LOAD: AVG 0.300711 MAX 0.329708 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19542 LOAD: AVG 0.300711 MAX 0.31681 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19542 LDB: =============== DONE WITH MIGRATION ================ 19542 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 44770000 283.254 -68.7726 -358.852 -68.7726 197.418 485.867 -358.852 485.867 419.889 GPRESSURE: 44770000 468.298 7.64892 -160.364 -283.182 189.142 498.106 -289.803 622.741 306.71 PRESSAVG: 44770000 42.1325 27.4153 2.08118 27.4153 -12.8825 14.4866 2.08118 14.4866 28.5746 GPRESSAVG: 44770000 43.7029 25.999 0.944765 26.9444 -14.5384 13.5996 1.8108 14.8885 26.7559 TIMING: 44770000 CPU: 19544, 0.00851951/step Wall: 19544, 0.00851951/step, 12.377 hours remaining, 3868.847656 MB of memory 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 1822.9186 10395.9547 6799.2612 97.5633 -67691.0358 -719.5319 0.0000 0.0000 21863.8857 -27430.9841 309.0173 -49294.8698 -27263.8027 309.9284 300.1867 321.3834 310132.5048 19.2749 18.6402 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44770000 PRESSURE: 44770500 -192.925 75.605 -37.7483 75.605 96.6199 -138.909 -37.7483 -138.909 -142.102 GPRESSURE: 44770500 -125.496 301.202 -127.663 -294.912 59.8194 -110.457 163.292 -104.118 -120.71 PRESSAVG: 44770500 83.9615 4.42126 3.88543 4.42126 -28.8503 11.4921 3.88543 11.4921 -16.396 GPRESSAVG: 44770500 85.527 6.47585 2.87684 3.49295 -27.7265 11.4354 4.45114 13.2027 -16.8036 TIMING: 44770500 CPU: 19548.2, 0.00849054/step Wall: 19548.2, 0.00849054/step, 12.3337 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44770500 1853.5196 10373.7844 6863.8802 84.2974 -67704.6298 -686.5530 0.0000 0.0000 21832.6863 -27383.0149 308.5764 -49215.7012 -27209.6438 309.9349 -79.4690 -62.1291 310004.2336 12.9051 13.6657 PRESSURE: 44771000 -105.161 -12.2428 -151.251 -12.2428 -360.47 -48.7259 -151.251 -48.7259 -65.3796 GPRESSURE: 44771000 -77.2289 -68.6619 -275.88 159.494 -281.168 -245.165 -115.712 -57.4295 -107.095 PRESSAVG: 44771000 69.2999 9.15122 36.7562 9.15122 -34.5864 -71.6827 36.7562 -71.6827 -28.9371 GPRESSAVG: 44771000 70.8722 7.21473 38.2854 7.48701 -34.8636 -70.9431 37.0133 -70.9341 -29.6349 TIMING: 44771000 CPU: 19552.4, 0.00846095/step Wall: 19552.4, 0.00846096/step, 12.2895 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44771000 1902.2205 10338.0691 6846.1886 72.6311 -67581.3672 -638.5886 0.0000 0.0000 21851.3588 -27209.4876 308.8403 -49060.8465 -27037.9976 311.0312 -177.0035 -155.1637 313128.7786 1.9255 2.1245 LDB: ============= START OF LOAD BALANCING ============== 19555.2 LDB: ============== END OF LOAD BALANCING =============== 19555.2 LDB: =============== DONE WITH MIGRATION ================ 19555.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19555.6 LDB: Largest compute 3055 load 0.042139 is 14.1% of average load 0.299848 LDB: Average compute 0.010223 is 3.4% of average load 0.299848 LDB: TIME 19555.6 LOAD: AVG 0.299848 MAX 0.337566 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19555.6 LOAD: AVG 0.299848 MAX 0.337566 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19555.6 LOAD: AVG 0.299848 MAX 0.316262 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19555.6 LDB: =============== DONE WITH MIGRATION ================ 19555.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44771500 119.322 99.7442 219.528 99.7442 -9.70342 -43.5268 219.528 -43.5268 -226.841 GPRESSURE: 44771500 172.845 1.21571 443.28 -25.55 -37.5276 -96.3547 271.499 -85.6403 -217.376 PRESSAVG: 44771500 -5.01214 21.3641 -4.43861 21.3641 -7.95335 30.6533 -4.43861 30.6533 11.5571 GPRESSAVG: 44771500 -2.97369 22.115 -4.33603 21.8861 -8.58693 31.9432 -3.89545 31.4872 11.5337 TIMING: 44771500 CPU: 19556.7, 0.00847318/step Wall: 19556.7, 0.00847318/step, 12.3061 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44771500 1880.5657 10527.7332 6858.7598 97.8351 -68025.4608 -501.2073 0.0000 0.0000 21836.5792 -27325.1952 308.6314 -49161.7743 -27153.6387 309.9711 -39.0743 -27.3529 309642.0019 -0.4695 -0.0090 PRESSURE: 44772000 -80.2294 -414.985 -41.0507 -414.985 -1.35794 -119.629 -41.0507 -119.629 383.153 GPRESSURE: 44772000 97.0686 -385.877 -38.8067 -243.767 -78.2815 4.06167 -244.8 -91.7461 290.105 PRESSAVG: 44772000 -15.5693 43.1181 -27.3816 43.1181 24.4592 86.9282 -27.3816 86.9282 -14.3184 GPRESSAVG: 44772000 -17.0658 43.9331 -27.1678 44.1633 23.0283 86.6059 -28.5454 87.0179 -14.1192 TIMING: 44772000 CPU: 19560.9, 0.00838873/step Wall: 19560.9, 0.00838873/step, 12.1823 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44772000 1851.9814 10339.0115 6869.9146 81.5925 -68108.2288 -449.7448 0.0000 0.0000 21895.7340 -27519.7396 309.4675 -49415.4736 -27345.8229 309.5910 100.5219 102.9642 311560.1895 -1.8095 -2.7189 PRESSURE: 44772500 97.3948 -91.736 -267.014 -91.736 -233.637 -169.956 -267.014 -169.956 374.62 GPRESSURE: 44772500 249.808 -180.638 -178.692 -84.0362 -267.174 21.554 -251.411 -276.888 317.357 PRESSAVG: 44772500 -14.3284 7.05411 14.1784 7.05411 15.4616 46.1388 14.1784 46.1388 -27.047 GPRESSAVG: 44772500 -14.6025 5.12171 12.8583 7.02112 13.8981 45.2149 15.4516 46.6111 -25.5923 TIMING: 44772500 CPU: 19565.1, 0.00846551/step Wall: 19565.1, 0.00846551/step, 12.2926 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44772500 1851.6133 10298.4153 6894.1523 76.7117 -67763.2647 -783.3588 0.0000 0.0000 21992.0088 -27433.7222 310.8282 -49425.7309 -27253.8510 309.7656 79.4595 99.9972 311282.5059 -8.6379 -8.7656 LDB: ============= START OF LOAD BALANCING ============== 19568.8 LDB: ============== END OF LOAD BALANCING =============== 19568.8 LDB: =============== DONE WITH MIGRATION ================ 19568.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19569.1 LDB: Largest compute 2961 load 0.044950 is 15.0% of average load 0.299654 LDB: Average compute 0.010231 is 3.4% of average load 0.299654 LDB: TIME 19569.1 LOAD: AVG 0.299654 MAX 0.327921 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19569.1 LOAD: AVG 0.299654 MAX 0.327921 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19569.1 LOAD: AVG 0.299654 MAX 0.316114 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19569.1 LDB: =============== DONE WITH MIGRATION ================ 19569.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44773000 -190.949 37.0269 37.7405 37.0269 -386.141 -26.6086 37.7405 -26.6086 514.307 GPRESSURE: 44773000 -262.246 75.7189 -45.3131 -13.975 -395.408 -124.495 -51.4545 -141.507 657.461 PRESSAVG: 44773000 79.0844 4.64904 -32.8719 4.64904 -77.3403 -43.7398 -32.8719 -43.7398 7.75585 GPRESSAVG: 44773000 79.6187 8.78408 -32.3936 3.13798 -76.6774 -42.8035 -32.7045 -47.306 9.14597 TIMING: 44773000 CPU: 19569.3, 0.00846884/step Wall: 19569.3, 0.00846884/step, 12.2963 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44773000 1861.9799 10292.0590 6886.5596 81.7572 -68008.8501 -604.5485 0.0000 0.0000 21966.5922 -27524.4507 310.4690 -49491.0429 -27350.6678 308.7694 -20.9275 -0.0642 310491.1585 3.1667 4.0291 PRESSURE: 44773500 -504.223 157.343 252.315 157.343 -282.622 77.9954 252.315 77.9954 -1140.28 GPRESSURE: 44773500 -551.134 62.6993 59.8244 -145.482 -395.813 0.133742 275.668 101.764 -952.389 PRESSAVG: 44773500 56.5165 9.27558 -1.33728 9.27558 -81.6062 24.3491 -1.33728 24.3491 24.777 GPRESSAVG: 44773500 55.8394 8.77439 -0.212245 10.6241 -80.1903 24.1627 -0.11254 28.0145 23.5782 TIMING: 44773500 CPU: 19573.5, 0.00842398/step Wall: 19573.5, 0.00842398/step, 12.23 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44773500 1919.4522 10426.8263 6821.1040 86.0003 -67644.4848 -816.5663 0.0000 0.0000 21798.0556 -27409.6127 308.0869 -49207.6683 -27244.8210 309.6167 -642.3742 -633.1121 311729.1605 -0.1043 -0.2575 PRESSURE: 44774000 -212.714 128.455 -19.41 128.455 -427.264 147.305 -19.41 147.305 -277.174 GPRESSURE: 44774000 -131.029 109.435 -79.2553 352.599 -520.883 250.367 -60.7268 198.234 -223.609 PRESSAVG: 44774000 29.6951 11.831 -20.2791 11.831 -5.8588 45.7865 -20.2791 45.7865 -7.55237 GPRESSAVG: 44774000 30.31 12.2895 -19.9157 9.70335 -8.06691 44.5879 -21.7791 47.1648 -8.24142 TIMING: 44774000 CPU: 19577.7, 0.0084029/step Wall: 19577.7, 0.0084029/step, 12.1982 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44774000 1868.3634 10308.6497 6859.7440 89.7358 -67780.8444 -656.6983 0.0000 0.0000 22028.0291 -27283.0208 311.3373 -49311.0499 -27114.6049 308.8589 -305.7173 -291.8402 311267.1638 5.4280 4.6672 LDB: ============= START OF LOAD BALANCING ============== 19582.2 LDB: ============== END OF LOAD BALANCING =============== 19582.2 LDB: =============== DONE WITH MIGRATION ================ 19582.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19582.6 LDB: Largest compute 140 load 0.044749 is 14.9% of average load 0.300942 LDB: Average compute 0.010292 is 3.4% of average load 0.300942 LDB: TIME 19582.6 LOAD: AVG 0.300942 MAX 0.32549 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19582.6 LOAD: AVG 0.300942 MAX 0.32549 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19582.6 LOAD: AVG 0.300942 MAX 0.317286 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19582.6 LDB: =============== DONE WITH MIGRATION ================ 19582.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44774500 716.221 110.169 -378.704 110.169 163.093 180.256 -378.704 180.256 167.891 GPRESSURE: 44774500 797.149 -80.4215 -341.932 93.4689 23.3804 214.442 -433.199 -29.612 292.455 PRESSAVG: 44774500 53.7343 16.3853 -52.4306 16.3853 -13.642 69.6485 -52.4306 69.6485 -19.8125 GPRESSAVG: 44774500 51.9912 18.1676 -53.2576 16.3322 -13.9365 72.3898 -53.7577 68.3974 -18.543 TIMING: 44774500 CPU: 19582, 0.00846799/step Wall: 19582, 0.00846799/step, 12.2915 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44774500 1885.6385 10313.8734 6854.8639 91.3203 -67922.0088 -632.4593 0.0000 0.0000 21915.1036 -27493.6682 309.7412 -49408.7718 -27315.0698 310.0137 349.0685 370.9946 308635.6776 6.7599 6.5039 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: 44775000 195.729 65.3187 200.291 65.3187 -1031.58 -372.183 200.291 -372.183 -6.95547 GPRESSURE: 44775000 151.336 40.1034 97.8709 61.0041 -873.889 -176.592 161.89 -300.639 -107.667 PRESSAVG: 44775000 -3.12917 20.7316 -57.894 20.7316 -21.7479 89.0095 -57.894 89.0095 -2.00083 GPRESSAVG: 44775000 -2.9267 19.965 -58.0743 20.0114 -21.2915 87.9026 -59.1085 86.7237 -3.43982 TIMING: 44775000 CPU: 19586.2, 0.00847974/step Wall: 19586.2, 0.00847974/step, 12.3074 hours remaining, 3868.847656 MB of memory 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 1823.9184 10302.8447 6824.8982 85.8927 -67671.0008 -782.4974 0.0000 0.0000 21947.2481 -27468.6963 310.1956 -49415.9443 -27297.2185 309.2615 -280.9349 -276.7401 310102.9532 -8.9593 -9.2194 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44775000 PRESSURE: 44775500 -337.026 -214.912 -208.3 -214.912 -46.5439 129.519 -208.3 129.519 -150.48 GPRESSURE: 44775500 -364.73 -260.099 -203.137 -79.0074 -66.3051 120.889 -215.21 39.3238 -89.5985 PRESSAVG: 44775500 44.7837 -6.35387 -3.16424 -6.35387 -49.8605 39.5222 -3.16424 39.5222 16.881 GPRESSAVG: 44775500 42.477 -6.40352 -5.11067 -2.10515 -52.0418 38.4162 -1.96414 41.6393 18.2673 TIMING: 44775500 CPU: 19590.5, 0.00848086/step Wall: 19590.5, 0.00848086/step, 12.3078 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44775500 1850.8007 10351.8921 6860.8342 68.4222 -67784.3043 -610.7083 0.0000 0.0000 21927.5775 -27335.4858 309.9175 -49263.0633 -27166.7418 310.0606 -178.0167 -173.5446 310051.8370 3.9347 2.9008 LDB: ============= START OF LOAD BALANCING ============== 19595.8 LDB: ============== END OF LOAD BALANCING =============== 19595.8 LDB: =============== DONE WITH MIGRATION ================ 19595.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19596.1 LDB: Largest compute 2961 load 0.044954 is 14.9% of average load 0.301822 LDB: Average compute 0.010295 is 3.4% of average load 0.301822 LDB: TIME 19596.2 LOAD: AVG 0.301822 MAX 0.327409 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19596.2 LOAD: AVG 0.301822 MAX 0.327409 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19596.2 LOAD: AVG 0.301822 MAX 0.3184 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19596.2 LDB: =============== DONE WITH MIGRATION ================ 19596.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44776000 -426.099 -66.7065 -94.0788 -66.7065 587.215 -347.912 -94.0788 -347.912 -18.6845 GPRESSURE: 44776000 -324.228 -105.063 -34.1782 -96.928 558.11 -361.168 -89.0738 -129.354 -95.7225 PRESSAVG: 44776000 35.5659 -53.275 -4.38287 -53.275 5.21957 39.0795 -4.38287 39.0795 5.17336 GPRESSAVG: 44776000 35.3189 -52.1735 -3.62007 -57.0126 5.68364 39.5972 -3.3993 36.2985 2.95078 TIMING: 44776000 CPU: 19594.7, 0.00849759/step Wall: 19594.7, 0.00849759/step, 12.331 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44776000 1864.8699 10301.7851 6872.0649 80.8988 -67887.4320 -643.1689 0.0000 0.0000 21752.6072 -27658.3750 307.4446 -49410.9821 -27490.6849 308.5871 47.4773 46.0532 309335.7958 15.3196 14.6511 PRESSURE: 44776500 -595.549 215.384 104.797 215.384 -213.045 74.8348 104.797 74.8348 126.042 GPRESSURE: 44776500 -588.02 247.789 117.097 88.7947 -126.07 156.387 112.154 76.2624 25.3921 PRESSAVG: 44776500 -47.4191 -65.111 -25.0159 -65.111 -10.1039 13.9713 -25.0159 13.9713 -27.9681 GPRESSAVG: 44776500 -47.743 -63.3064 -25.5599 -63.9339 -8.34047 13.7293 -22.6171 15.1495 -29.1539 TIMING: 44776500 CPU: 19598.9, 0.00842922/step Wall: 19598.9, 0.00842922/step, 12.2306 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44776500 1839.7639 10322.1617 6850.7567 76.9221 -67942.5079 -659.4354 0.0000 0.0000 21889.8182 -27622.5207 309.3839 -49512.3389 -27440.4887 307.7900 -227.5174 -229.5657 310420.5784 -28.4970 -28.4124 PRESSURE: 44777000 -351.93 224.005 46.3076 224.005 -329.656 105.18 46.3076 105.18 25.4204 GPRESSURE: 44777000 -322.366 170.822 10.4773 138.521 -285.665 180.382 158.334 -13.0648 -5.21292 PRESSAVG: 44777000 7.52124 -39.9445 37.9328 -39.9445 -14.2886 5.93787 37.9328 5.93787 1.72933 GPRESSAVG: 44777000 7.97844 -40.1143 39.7056 -40.2262 -14.7 5.44546 37.8979 6.61058 1.74492 TIMING: 44777000 CPU: 19603.2, 0.00848863/step Wall: 19603.2, 0.00848863/step, 12.3156 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44777000 1816.3502 10372.5396 6892.9970 84.6529 -67727.0518 -805.0522 0.0000 0.0000 21927.9500 -27437.6144 309.9228 -49365.5644 -27261.2315 309.5156 -218.7220 -204.4149 309896.6388 -1.6793 -1.6589 PRESSURE: 44777500 -818.375 -5.99852 -242.581 -5.99852 395.644 72.0544 -242.581 72.0544 -164.925 GPRESSURE: 44777500 -698.758 -168.602 -266.242 -109.584 327.769 52.7546 -277.823 184.494 -188.401 PRESSAVG: 44777500 -57.6516 6.07366 30.5364 6.07366 100.656 17.3924 30.5364 17.3924 5.43195 GPRESSAVG: 44777500 -55.1889 6.67756 30.3481 6.26175 99.3171 18.1751 29.8533 16.9521 6.1615 TIMING: 44777500 CPU: 19607.4, 0.00849501/step Wall: 19607.4, 0.00849501/step, 12.3237 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44777500 1827.8815 10334.0490 6881.4255 82.1914 -67769.4700 -772.6849 0.0000 0.0000 21836.0260 -27580.5816 308.6236 -49416.6075 -27403.5626 308.8875 -195.8856 -186.4633 310106.2108 16.1454 16.7632 LDB: ============= START OF LOAD BALANCING ============== 19609.4 LDB: ============== END OF LOAD BALANCING =============== 19609.4 LDB: =============== DONE WITH MIGRATION ================ 19609.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19609.7 LDB: Largest compute 140 load 0.046762 is 15.5% of average load 0.300787 LDB: Average compute 0.010246 is 3.4% of average load 0.300787 LDB: TIME 19609.7 LOAD: AVG 0.300787 MAX 0.323924 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19609.7 LOAD: AVG 0.300787 MAX 0.323924 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19609.7 LOAD: AVG 0.300787 MAX 0.317217 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19609.7 LDB: =============== DONE WITH MIGRATION ================ 19609.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44778000 -66.0706 119.06 359.211 119.06 -188.508 -404.917 359.211 -404.917 -138.961 GPRESSURE: 44778000 19.9313 168.533 427.235 477.211 -80.2425 -467.215 139.383 -425.859 -266.626 PRESSAVG: 44778000 36.1286 -5.67361 9.02032 -5.67361 -30.9683 36.2875 9.02032 36.2875 9.97306 GPRESSAVG: 44778000 35.4807 -4.63022 10.1013 -3.67762 -30.896 36.3885 4.62078 37.5611 10.8477 TIMING: 44778000 CPU: 19611.7, 0.00852316/step Wall: 19611.7, 0.00852316/step, 12.3633 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44778000 1890.0904 10287.4598 6894.2027 83.5768 -67857.1671 -774.9128 0.0000 0.0000 21909.6605 -27567.0896 309.6643 -49476.7501 -27384.6966 309.5702 -131.1798 -108.9791 309168.3182 5.0445 5.1441 PRESSURE: 44778500 -421.736 119.884 338.406 119.884 -285.908 64.091 338.406 64.091 -595.768 GPRESSURE: 44778500 -423.187 84.3775 477.243 -38.4673 -262.973 68.6169 116.695 -18.1462 -557.04 PRESSAVG: 44778500 -23.7153 -32.3245 -9.32396 -32.3245 5.18732 -30.2631 -9.32396 -30.2631 -52.8459 GPRESSAVG: 44778500 -23.6677 -33.5692 -9.62418 -32.7075 6.50683 -28.8611 -8.52874 -28.181 -51.6214 TIMING: 44778500 CPU: 19615.9, 0.00846076/step Wall: 19615.9, 0.00846076/step, 12.2716 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44778500 1842.6104 10259.0721 6910.6416 82.8755 -67775.2692 -684.4953 0.0000 0.0000 22039.7579 -27324.8070 311.5031 -49364.5649 -27146.8613 309.4219 -434.4705 -414.4003 310540.7257 -23.7913 -22.9274 PRESSURE: 44779000 -317.481 270.786 -379.962 270.786 -369.691 124.651 -379.962 124.651 746.438 GPRESSURE: 44779000 -305.04 206.985 -351.824 -0.411199 -327.561 28.173 -384.42 -30.0003 719.34 PRESSAVG: 44779000 4.2371 45.2699 -40.122 45.2699 1.35768 18.7438 -40.122 18.7438 19.2095 GPRESSAVG: 44779000 4.4876 46.0868 -39.7355 45.7854 0.726262 16.4074 -41.5143 17.8469 19.7186 TIMING: 44779000 CPU: 19620.1, 0.00841294/step Wall: 19620.1, 0.00841294/step, 12.2011 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44779000 1872.5063 10335.8806 6898.6323 81.5966 -67855.3697 -787.3614 0.0000 0.0000 21884.2678 -27569.8474 309.3054 -49454.1152 -27396.3019 309.5979 19.7552 28.9132 310374.6420 8.2681 8.3108 LDB: ============= START OF LOAD BALANCING ============== 19622.9 LDB: ============== END OF LOAD BALANCING =============== 19622.9 LDB: =============== DONE WITH MIGRATION ================ 19622.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19623.3 LDB: Largest compute 140 load 0.045406 is 15.2% of average load 0.299412 LDB: Average compute 0.010256 is 3.4% of average load 0.299412 LDB: TIME 19623.3 LOAD: AVG 0.299412 MAX 0.321909 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19623.3 LOAD: AVG 0.299412 MAX 0.321909 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19623.3 LOAD: AVG 0.299412 MAX 0.315845 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19623.3 LDB: =============== DONE WITH MIGRATION ================ 19623.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44779500 -310.849 227.932 19.2381 227.932 -219.69 211.427 19.2381 211.427 -145.327 GPRESSURE: 44779500 -363.387 308.037 -105.447 209.907 -44.0557 310.181 -185.91 -80.668 -188.762 PRESSAVG: 44779500 2.68889 29.5916 -58.7427 29.5916 -41.9255 -33.1036 -58.7427 -33.1036 2.85614 GPRESSAVG: 44779500 1.50314 29.2098 -57.9576 29.5418 -41.0413 -32.3834 -58.5454 -34.5755 4.9524 TIMING: 44779500 CPU: 19624.3, 0.00847892/step Wall: 19624.3, 0.00847891/step, 12.2956 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44779500 1865.8603 10204.6359 6864.7572 81.9256 -67601.4450 -656.6664 0.0000 0.0000 21969.5949 -27271.3374 310.5114 -49240.9322 -27098.1461 309.4277 -225.2886 -198.7352 311349.6237 -12.1268 -11.5286 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: 44780000 -90.2875 -67.134 -42.1095 -67.134 -140.898 -122.921 -42.1095 -122.921 -339.266 GPRESSURE: 44780000 -165.196 -92.7821 -2.8565 -26.0224 -98.794 -164.802 -58.407 -358.726 -227.539 PRESSAVG: 44780000 54.5009 27.1222 -7.51888 27.1222 56.733 -14.7438 -7.51888 -14.7438 -15.6128 GPRESSAVG: 44780000 54.9629 27.2092 -6.03703 28.1058 56.9851 -14.3536 -6.60323 -13.8437 -18.0886 TIMING: 44780000 CPU: 19628.6, 0.00854859/step Wall: 19628.6, 0.00854859/step, 12.3955 hours remaining, 3868.847656 MB of memory 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 1883.1588 10407.9773 6851.7915 87.1098 -67647.9124 -702.4396 0.0000 0.0000 21965.2062 -27155.1086 310.4494 -49120.3147 -26986.2294 310.2478 -190.1506 -163.8430 310625.8144 31.8737 31.2865 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44780000 PRESSURE: 44780500 -86.0606 31.9764 -120.083 31.9764 148.537 -155.501 -120.083 -155.501 -414.838 GPRESSURE: 44780500 -81.3456 48.2981 -99.8656 13.6468 167.472 -212.471 -189.188 -168.239 -355.33 PRESSAVG: 44780500 -8.14286 53.4825 -101.988 53.4825 63.7488 -26.1399 -101.988 -26.1399 -6.00586 GPRESSAVG: 44780500 -9.10535 52.8446 -100.926 54.7096 61.8468 -27.6442 -104.074 -25.7098 -4.89355 TIMING: 44780500 CPU: 19632.8, 0.00842162/step Wall: 19632.8, 0.00842162/step, 12.2102 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44780500 1863.7491 10318.4996 6852.0410 90.5967 -67825.5016 -596.5030 0.0000 0.0000 21958.2712 -27338.8469 310.3514 -49297.1181 -27162.1315 310.5465 -117.4540 -89.7344 310645.9720 16.5334 15.9493 LDB: ============= START OF LOAD BALANCING ============== 19636.5 LDB: ============== END OF LOAD BALANCING =============== 19636.5 LDB: =============== DONE WITH MIGRATION ================ 19636.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19636.8 LDB: Largest compute 140 load 0.047266 is 15.7% of average load 0.300378 LDB: Average compute 0.010274 is 3.4% of average load 0.300378 LDB: TIME 19636.8 LOAD: AVG 0.300378 MAX 0.325598 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19636.8 LOAD: AVG 0.300378 MAX 0.325598 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19636.8 LOAD: AVG 0.300378 MAX 0.316303 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19636.8 LDB: =============== DONE WITH MIGRATION ================ 19636.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44781000 431.69 -169.1 490.474 -169.1 -367.546 -131.329 490.474 -131.329 -713.042 GPRESSURE: 44781000 391.924 -105.001 366.557 -118.764 -450.613 41.06 486.954 23.7183 -539.823 PRESSAVG: 44781000 2.80639 21.2264 -18.1454 21.2264 44.3388 4.99183 -18.1454 4.99183 18.2939 GPRESSAVG: 44781000 4.11279 22.6102 -19.4768 21.5833 46.8905 5.17331 -16.7912 3.03554 19.4802 TIMING: 44781000 CPU: 19637.1, 0.00846745/step Wall: 19637.1, 0.00846745/step, 12.2755 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44781000 1833.5288 10508.8299 6846.6741 77.5409 -67713.3091 -645.3794 0.0000 0.0000 21867.7784 -27224.3364 309.0724 -49092.1148 -27056.4513 310.2861 -216.2996 -199.5039 311405.1322 21.8130 23.4945 PRESSURE: 44781500 253.241 184.567 124.437 184.567 -526.931 -117.609 124.437 -117.609 574.016 GPRESSURE: 44781500 307.547 250.7 247.723 54.2905 -267.883 -81.6168 128.373 -114.901 268.206 PRESSAVG: 44781500 31.353 60.597 -33.2603 60.597 6.84053 16.9504 -33.2603 16.9504 -13.1874 GPRESSAVG: 44781500 30.5755 59.3406 -33.8545 59.3805 9.24278 16.5139 -33.343 18.7364 -14.6133 TIMING: 44781500 CPU: 19641.3, 0.00848574/step Wall: 19641.3, 0.00848574/step, 12.3008 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44781500 1893.4137 10361.8416 6895.1109 80.6105 -67626.7561 -704.9407 0.0000 0.0000 21958.3556 -27142.3644 310.3525 -49100.7200 -26974.1307 310.4019 100.1085 102.6236 309334.4339 8.3354 8.4017 PRESSURE: 44782000 55.4031 -12.6025 119.309 -12.6025 573.162 -101.957 119.309 -101.957 431.805 GPRESSURE: 44782000 94.332 109.346 167.212 186.779 732.537 -206.23 238.42 -33.7856 342.725 PRESSAVG: 44782000 -36.4433 17.6277 -11.4883 17.6277 40.4954 27.6024 -11.4883 27.6024 -39.9363 GPRESSAVG: 44782000 -38.3235 18.553 -12.0484 17.6603 40.4324 30.1546 -11.5747 27.9241 -40.2226 TIMING: 44782000 CPU: 19645.5, 0.00847096/step Wall: 19645.5, 0.00847096/step, 12.2782 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44782000 1845.3770 10422.0386 6877.7814 83.6440 -67740.2409 -670.8255 0.0000 0.0000 22012.2563 -27169.9690 311.1144 -49182.2253 -27003.1282 311.2221 353.4569 389.8648 308904.2316 -11.9614 -12.7046 LDB: ============= START OF LOAD BALANCING ============== 19650.1 LDB: ============== END OF LOAD BALANCING =============== 19650.1 LDB: =============== DONE WITH MIGRATION ================ 19650.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19650.4 LDB: Largest compute 140 load 0.050241 is 16.7% of average load 0.301263 LDB: Average compute 0.010284 is 3.4% of average load 0.301263 LDB: TIME 19650.4 LOAD: AVG 0.301263 MAX 0.326515 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19650.4 LOAD: AVG 0.301263 MAX 0.326515 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19650.4 LOAD: AVG 0.301263 MAX 0.317387 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19650.4 LDB: =============== DONE WITH MIGRATION ================ 19650.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44782500 -152.041 -204.111 376.315 -204.111 369.969 124.059 376.315 124.059 -334.096 GPRESSURE: 44782500 -4.41322 -133.711 399.63 -262.856 362.87 163.2 142.81 -233.023 -432.966 PRESSAVG: 44782500 8.2717 18.6782 -15.9963 18.6782 15.7398 40.6165 -15.9963 40.6165 48.1319 GPRESSAVG: 44782500 8.17878 19.898 -15.704 19.3859 14.991 40.8384 -16.3286 40.5675 50.0685 TIMING: 44782500 CPU: 19649.8, 0.00854482/step Wall: 19649.8, 0.00854482/step, 12.3841 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44782500 1872.2758 10507.7970 6868.5548 72.6748 -67923.5974 -608.3758 0.0000 0.0000 21876.1120 -27334.5589 309.1901 -49210.6709 -27168.2674 310.8602 -38.7225 -24.8365 311118.1667 24.0478 24.4128 PRESSURE: 44783000 479.297 -78.753 134.671 -78.753 -56.0339 -313.563 134.671 -313.563 -828.009 GPRESSURE: 44783000 560.44 15.6147 124.601 -11.679 -182.539 -216.399 155.772 -178.593 -692.93 PRESSAVG: 44783000 -20.8697 -40.3495 -7.51534 -40.3495 83.4443 34.2982 -7.51534 34.2982 -43.5081 GPRESSAVG: 44783000 -21.2021 -39.2475 -8.04693 -38.9131 82.8249 35.7207 -7.31087 36.209 -43.1343 TIMING: 44783000 CPU: 19654, 0.0084683/step Wall: 19654, 0.0084683/step, 12.272 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44783000 1857.7167 10446.3457 6883.5235 76.3484 -67883.8138 -703.9840 0.0000 0.0000 21775.9878 -27547.8757 307.7750 -49323.8635 -27377.4717 308.4329 -134.9152 -105.0096 310228.6175 6.3555 6.1628 PRESSURE: 44783500 -333.361 -2.18847 -656.546 -2.18847 -478.677 -197.772 -656.546 -197.772 -223.357 GPRESSURE: 44783500 -341.134 219.623 -632.048 -85.232 -286.062 -187.516 -479.664 -88.9271 -280.56 PRESSAVG: 44783500 35.1015 -52.4246 -65.881 -52.4246 12.5623 26.5075 -65.881 26.5075 4.71019 GPRESSAVG: 44783500 33.4925 -52.8626 -64.8198 -51.2672 12.493 26.1969 -66.0071 25.5143 3.16719 TIMING: 44783500 CPU: 19658.3, 0.00852365/step Wall: 19658.3, 0.00852365/step, 12.351 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44783500 1847.7114 10304.5288 6882.1094 73.1919 -68142.7422 -497.4613 0.0000 0.0000 21792.7490 -27739.9131 308.0119 -49532.6620 -27559.3985 308.4861 -345.1321 -302.5853 310440.1269 17.4580 16.3842 LDB: ============= START OF LOAD BALANCING ============== 19663.7 LDB: ============== END OF LOAD BALANCING =============== 19663.7 LDB: =============== DONE WITH MIGRATION ================ 19663.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19664.1 LDB: Largest compute 2961 load 0.042175 is 14.1% of average load 0.300140 LDB: Average compute 0.010277 is 3.4% of average load 0.300140 LDB: TIME 19664.1 LOAD: AVG 0.30014 MAX 0.329191 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19664.1 LOAD: AVG 0.30014 MAX 0.329191 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19664.1 LOAD: AVG 0.30014 MAX 0.316437 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19664.1 LDB: =============== DONE WITH MIGRATION ================ 19664.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44784000 219.781 376.91 -154.951 376.91 714.376 58.4138 -154.951 58.4138 -345.718 GPRESSURE: 44784000 435.387 364.511 -207.831 312.545 665.097 271.854 -87.2813 171.998 -411.674 PRESSAVG: 44784000 60.4156 4.82505 -65.1365 4.82505 18.7953 17.9512 -65.1365 17.9512 -19.7726 GPRESSAVG: 44784000 63.3854 5.78553 -64.7835 5.07989 17.809 19.5314 -64.939 17.328 -18.7528 TIMING: 44784000 CPU: 19662.6, 0.0086092/step Wall: 19662.6, 0.0086092/step, 12.4738 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44784000 1871.5154 10392.1730 6807.9915 79.9993 -68042.7176 -385.8747 0.0000 0.0000 21849.9587 -27426.9544 308.8205 -49276.9131 -27262.3048 308.6122 196.1461 229.6034 309351.7537 19.8127 20.8139 PRESSURE: 44784500 -536.143 50.5389 269.361 50.5389 -758.8 135.203 269.361 135.203 -57.615 GPRESSURE: 44784500 -560.548 -23.3976 204.823 128.729 -577.714 54.7019 264.523 62.7205 -115.515 PRESSAVG: 44784500 5.51545 20.9246 -41.9193 20.9246 -30.3887 -11.7835 -41.9193 -11.7835 -29.1356 GPRESSAVG: 44784500 5.76573 20.9877 -44.0946 20.7945 -30.2907 -14.4793 -41.053 -11.6828 -29.1741 TIMING: 44784500 CPU: 19666.9, 0.00851457/step Wall: 19666.9, 0.00851457/step, 12.3355 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44784500 1911.5020 10365.8789 6868.8567 86.6973 -67719.3523 -844.3334 0.0000 0.0000 21923.0716 -27407.6790 309.8539 -49330.7506 -27236.7308 308.7875 -450.8526 -417.9259 311059.1947 -18.0030 -17.8997 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: 44785000 421.849 -35.6069 251.807 -35.6069 -306.672 -75.103 251.807 -75.103 -123.702 GPRESSURE: 44785000 504.179 -74.5231 165.784 -29.1156 -160.241 -14.3541 187.071 -199.662 -288.121 PRESSAVG: 44785000 -3.7059 10.2085 -5.46048 10.2085 19.3581 -15.4593 -5.46048 -15.4593 39.6429 GPRESSAVG: 44785000 -2.16697 9.59659 -5.28618 10.161 21.2815 -15.285 -6.99396 -16.3347 37.0447 TIMING: 44785000 CPU: 19671.1, 0.00850658/step Wall: 19671.1, 0.00850658/step, 12.3227 hours remaining, 3868.847656 MB of memory 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 1917.9190 10203.0032 6814.2434 98.3783 -67620.2034 -714.8284 0.0000 0.0000 22040.7794 -27260.7084 311.5175 -49301.4878 -27082.8521 310.0582 -2.8416 18.6058 311152.5322 18.4317 18.7198 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44785000 PRESSURE: 44785500 -154.551 203.442 -28.796 203.442 359.543 399.127 -28.796 399.127 -110.413 GPRESSURE: 44785500 -139.253 208.612 -72.7321 94.7105 362.745 444.938 -126.395 185.588 -100.705 PRESSAVG: 44785500 -0.812252 1.54349 24.7237 1.54349 11.7239 -31.1983 24.7237 -31.1983 5.23761 GPRESSAVG: 44785500 -0.506282 2.1828 25.6395 1.93139 11.477 -31.8119 23.5841 -31.7261 5.34917 TIMING: 44785500 CPU: 19675.4, 0.00851156/step Wall: 19675.4, 0.00851156/step, 12.3288 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44785500 1876.1855 10402.1388 6882.1536 88.5966 -67444.7536 -973.6798 0.0000 0.0000 21837.7640 -27331.5949 308.6481 -49169.3589 -27157.1188 310.8246 31.5265 40.9291 309286.0187 5.3831 5.4400 LDB: ============= START OF LOAD BALANCING ============== 19677.4 LDB: ============== END OF LOAD BALANCING =============== 19677.4 LDB: =============== DONE WITH MIGRATION ================ 19677.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19677.7 LDB: Largest compute 2961 load 0.047757 is 15.8% of average load 0.301496 LDB: Average compute 0.010273 is 3.4% of average load 0.301496 LDB: TIME 19677.7 LOAD: AVG 0.301496 MAX 0.333252 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19677.7 LOAD: AVG 0.301496 MAX 0.333252 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19677.7 LOAD: AVG 0.301496 MAX 0.318013 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19677.7 LDB: =============== DONE WITH MIGRATION ================ 19677.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44786000 -855.983 184.817 -605.081 184.817 29.9527 361.292 -605.081 361.292 299.751 GPRESSURE: 44786000 -667.414 -18.0555 -721.827 303.596 -2.37258 314.727 -400.982 252.257 196.003 PRESSAVG: 44786000 -29.3689 -16.3926 -35.7801 -16.3926 15.2738 -32.714 -35.7801 -32.714 3.49843 GPRESSAVG: 44786000 -29.2942 -15.1783 -37.6336 -16.7859 13.9877 -32.663 -34.1496 -31.9057 2.58651 TIMING: 44786000 CPU: 19679.6, 0.00851484/step Wall: 19679.6, 0.00851484/step, 12.3323 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44786000 1864.5556 10350.4368 6822.8165 87.0070 -67956.3911 -503.3269 0.0000 0.0000 21807.8371 -27527.0649 308.2252 -49334.9020 -27352.3668 309.9682 -175.4264 -157.9277 308911.6244 -3.5322 -4.2400 PRESSURE: 44786500 -381.689 240.064 69.1833 240.064 -194.945 152.988 69.1833 152.988 -332.866 GPRESSURE: 44786500 -433.498 234.686 58.4855 235.106 -84.7654 218.119 207.126 -19.956 -268.815 PRESSAVG: 44786500 34.6664 59.9583 14.2259 59.9583 -7.21621 -61.6928 14.2259 -61.6928 2.49934 GPRESSAVG: 44786500 34.6466 60.1381 14.0568 58.0743 -6.54385 -60.7412 11.3779 -60.8048 4.39205 TIMING: 44786500 CPU: 19683.9, 0.00844086/step Wall: 19683.9, 0.00844086/step, 12.224 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44786500 1894.5347 10315.4211 6856.2852 94.2844 -67818.4789 -661.7731 0.0000 0.0000 21934.3682 -27385.3584 310.0135 -49319.7266 -27208.7088 310.4131 -303.1666 -262.3595 309624.9860 9.9832 10.8316 PRESSURE: 44787000 -759.564 -245.805 455.905 -245.805 -183.591 289.097 455.905 289.097 171.339 GPRESSURE: 44787000 -671.31 -249.504 439.217 5.82624 -9.59784 323.4 603.121 429.297 -39.0889 PRESSAVG: 44787000 -26.5522 58.3951 8.3723 58.3951 7.23967 -60.4481 8.3723 -60.4481 1.89804 GPRESSAVG: 44787000 -27.698 58.2763 9.62588 58.256 7.89828 -61.3613 9.84822 -59.0908 1.59753 TIMING: 44787000 CPU: 19688.1, 0.00850063/step Wall: 19688.1, 0.00850062/step, 12.3094 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44787000 1812.4504 10388.7762 6873.6942 79.5788 -67515.1589 -903.6034 0.0000 0.0000 21876.7691 -27387.4936 309.1994 -49264.2627 -27211.8711 310.0206 -257.2721 -239.9990 310317.8740 -5.8048 -6.0674 LDB: ============= START OF LOAD BALANCING ============== 19690.9 LDB: ============== END OF LOAD BALANCING =============== 19690.9 LDB: =============== DONE WITH MIGRATION ================ 19690.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19691.3 LDB: Largest compute 3258 load 0.041198 is 13.7% of average load 0.299850 LDB: Average compute 0.010274 is 3.4% of average load 0.299850 LDB: TIME 19691.3 LOAD: AVG 0.29985 MAX 0.325742 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19691.3 LOAD: AVG 0.29985 MAX 0.325742 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19691.3 LOAD: AVG 0.29985 MAX 0.316316 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19691.3 LDB: =============== DONE WITH MIGRATION ================ 19691.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44787500 95.5773 -293.121 181.497 -293.121 246.515 2.95726 181.497 2.95726 151.452 GPRESSURE: 44787500 87.2604 -261.777 171.972 -185.53 369.512 -159.511 202.143 -5.74564 76.7157 PRESSAVG: 44787500 37.8939 70.5532 10.6185 70.5532 -25.9683 -47.1197 10.6185 -47.1197 12.063 GPRESSAVG: 44787500 36.5248 70.4991 11.9695 68.8633 -26.2431 -47.6115 7.75948 -48.8935 12.6722 TIMING: 44787500 CPU: 19692.4, 0.00850529/step Wall: 19692.4, 0.00850529/step, 12.315 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44787500 1879.4636 10337.2951 6892.0252 77.5518 -67863.3179 -566.2766 0.0000 0.0000 21757.1202 -27486.1384 307.5083 -49243.2587 -27304.8508 309.8484 164.5147 177.8294 311152.9842 7.9962 7.6513 PRESSURE: 44788000 15.3256 -5.37954 -302.605 -5.37954 -274.202 -463.969 -302.605 -463.969 349.638 GPRESSURE: 44788000 41.5949 179.601 -421.103 -238.065 -272.388 -396.51 -143.206 -472.862 333.568 PRESSAVG: 44788000 -24.3391 4.15339 -42.4458 4.15339 101.965 -3.27332 -42.4458 -3.27332 -2.11375 GPRESSAVG: 44788000 -23.8807 4.44371 -44.8176 5.53422 100.17 -2.81452 -41.169 -1.43874 0.143026 TIMING: 44788000 CPU: 19696.6, 0.00847777/step Wall: 19696.6, 0.00847777/step, 12.2739 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44788000 1896.5857 10419.7199 6876.2444 80.1131 -67774.7022 -739.3421 0.0000 0.0000 21915.4463 -27325.9349 309.7461 -49241.3813 -27148.2284 310.2021 30.2539 34.2584 309823.4289 25.1708 25.4773 PRESSURE: 44788500 -254.975 -30.214 165.494 -30.214 -164.374 -148.994 165.494 -148.994 818.462 GPRESSURE: 44788500 -229.282 16.8012 135.148 -5.9946 -135.201 -56.0883 358.728 -26.8819 728.6 PRESSAVG: 44788500 29.4043 -13.8001 3.847 -13.8001 -35.4537 17.8942 3.847 17.8942 -5.3729 GPRESSAVG: 44788500 29.256 -11.7802 3.90654 -13.5042 -34.6879 19.2629 4.55677 18.095 -5.38053 TIMING: 44788500 CPU: 19700.9, 0.00850299/step Wall: 19700.9, 0.00850299/step, 12.3093 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44788500 1890.2521 10219.2989 6892.4652 92.8650 -67627.2654 -581.5864 0.0000 0.0000 21838.8745 -27275.0960 308.6638 -49113.9705 -27101.8460 310.6959 133.0374 121.3725 310909.8769 -3.8074 -3.6041 LDB: ============= START OF LOAD BALANCING ============== 19704.5 LDB: ============== END OF LOAD BALANCING =============== 19704.5 LDB: =============== DONE WITH MIGRATION ================ 19704.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19704.9 LDB: Largest compute 2961 load 0.046150 is 15.4% of average load 0.300443 LDB: Average compute 0.010243 is 3.4% of average load 0.300443 LDB: TIME 19704.9 LOAD: AVG 0.300443 MAX 0.327787 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19704.9 LOAD: AVG 0.300443 MAX 0.327787 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19704.9 LOAD: AVG 0.300443 MAX 0.31686 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19704.9 LDB: =============== DONE WITH MIGRATION ================ 19704.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44789000 -711.985 -176.425 -474.119 -176.425 -64.2871 -215.925 -474.119 -215.925 -653.867 GPRESSURE: 44789000 -805.459 -219.462 -438.372 -115.602 -56.815 -182.381 -472.122 -398.126 -541.545 PRESSAVG: 44789000 4.23888 25.2045 -6.59207 25.2045 -1.21633 5.95631 -6.59207 5.95631 20.8194 GPRESSAVG: 44789000 3.60224 24.6031 -7.08631 23.8827 -1.32762 4.97247 -7.94993 6.15393 20.2673 TIMING: 44789000 CPU: 19705.1, 0.00848962/step Wall: 19705.1, 0.00848962/step, 12.2887 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44789000 1900.5799 10543.7724 6882.6144 74.7527 -68036.4722 -613.1568 0.0000 0.0000 22025.7316 -27222.1779 311.3048 -49247.9095 -27054.9942 309.6882 -476.7132 -467.9397 309727.7469 7.9473 7.5140 PRESSURE: 44789500 -166.552 88.9421 -240.185 88.9421 121.785 -389.794 -240.185 -389.794 -62.1839 GPRESSURE: 44789500 -33.2792 -54.4732 -275.286 361.189 -37.7419 -295.168 115.177 -328.021 -66.8021 PRESSAVG: 44789500 -46.8038 -27.9992 -30.5742 -27.9992 2.46361 -70.4745 -30.5742 -70.4745 -24.3998 GPRESSAVG: 44789500 -45.2604 -28.8627 -32.9748 -26.732 -0.276999 -69.213 -28.7662 -69.4828 -22.7197 TIMING: 44789500 CPU: 19709.3, 0.00843019/step Wall: 19709.3, 0.00843019/step, 12.2015 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44789500 1869.8900 10341.3201 6892.6847 84.2641 -67935.6424 -657.3519 0.0000 0.0000 21974.3848 -27430.4505 310.5791 -49404.8353 -27255.8644 310.0923 -35.6503 -45.9410 310149.3733 -22.9133 -22.7524 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: 44790000 482.414 -90.6883 -93.5665 -90.6883 -683.697 -181.738 -93.5665 -181.738 244.156 GPRESSURE: 44790000 404.604 -43.2849 67.1435 -14.5611 -561.307 -232.568 73.8527 -230.422 157.336 PRESSAVG: 44790000 22.5085 -55.3867 -19.4952 -55.3867 -21.1503 -8.98124 -19.4952 -8.98124 1.64513 GPRESSAVG: 44790000 22.3575 -56.294 -17.6882 -54.5509 -22.1948 -8.89301 -16.298 -7.41288 -0.279649 TIMING: 44790000 CPU: 19713.6, 0.00847518/step Wall: 19713.6, 0.00847518/step, 12.2655 hours remaining, 3868.847656 MB of memory 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 1913.6964 10366.8755 6875.7339 81.9596 -67875.4624 -615.5161 0.0000 0.0000 21920.4189 -27332.2943 309.8164 -49252.7131 -27163.5830 308.3106 14.2911 0.2109 310674.5420 1.0011 -0.0390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44790000 LDB: ============= START OF LOAD BALANCING ============== 19718.1 LDB: ============== END OF LOAD BALANCING =============== 19718.1 LDB: =============== DONE WITH MIGRATION ================ 19718.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19718.4 LDB: Largest compute 3088 load 0.045319 is 15.1% of average load 0.300285 LDB: Average compute 0.010238 is 3.4% of average load 0.300285 LDB: TIME 19718.4 LOAD: AVG 0.300285 MAX 0.324508 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19718.4 LOAD: AVG 0.300285 MAX 0.324508 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19718.4 LOAD: AVG 0.300285 MAX 0.316714 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19718.4 LDB: =============== DONE WITH MIGRATION ================ 19718.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44790500 68.9515 168.646 338.344 168.646 35.6327 -380.079 338.344 -380.079 46.7611 GPRESSURE: 44790500 255.461 103.381 223.21 216.918 -58.9281 -302.574 75.8037 -243.653 7.0392 PRESSAVG: 44790500 52.2976 46.4808 -19.1773 46.4808 -40.8865 -59.0199 -19.1773 -59.0199 -10.3474 GPRESSAVG: 44790500 52.386 48.0774 -20.2254 44.5901 -43.2611 -58.8402 -19.2091 -58.7491 -9.55804 TIMING: 44790500 CPU: 19717.8, 0.00852353/step Wall: 19717.8, 0.00852353/step, 12.3343 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44790500 1855.5324 10380.6486 6844.3501 81.1404 -67888.4183 -610.5482 0.0000 0.0000 22095.1455 -27242.1495 312.2859 -49337.2951 -27076.3708 309.8961 50.4485 67.8575 311687.4824 0.3546 -0.1444 PRESSURE: 44791000 -381.426 0.891684 21.9322 0.891684 -547.19 204.731 21.9322 204.731 -611.002 GPRESSURE: 44791000 -439.13 -12.3751 -206.576 21.5686 -591.995 142.036 47.4835 76.3889 -472.39 PRESSAVG: 44791000 -29.9475 -1.54744 -11.1031 -1.54744 -9.42511 14.4843 -11.1031 14.4843 -20.8244 GPRESSAVG: 44791000 -31.1334 -3.62615 -10.8286 -2.85323 -6.47573 15.393 -13.1574 12.9245 -20.05 TIMING: 44791000 CPU: 19722, 0.00844707/step Wall: 19722, 0.00844706/step, 12.2224 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44791000 1898.9267 10521.9099 6927.9620 100.5848 -67663.9460 -798.6540 0.0000 0.0000 21990.4047 -27022.8120 310.8055 -49013.2166 -26847.2788 311.2659 -513.2062 -501.1718 311318.4257 -20.0657 -19.2197 PRESSURE: 44791500 -78.0226 -27.9365 -493.224 -27.9365 -467.334 19.7702 -493.224 19.7702 -603.251 GPRESSURE: 44791500 15.5202 -108.865 -496.04 -2.22218 -441.509 -128.579 -507.852 27.5447 -669.99 PRESSAVG: 44791500 50.0992 20.8621 28.3766 20.8621 -55.3329 36.019 28.3766 36.019 -13.948 GPRESSAVG: 44791500 50.3393 20.8383 28.4285 21.1541 -54.9368 34.2758 27.8383 37.4257 -13.8521 TIMING: 44791500 CPU: 19726.3, 0.00850543/step Wall: 19726.3, 0.00850543/step, 12.3057 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44791500 1909.1073 10457.6003 6826.4334 78.6247 -67795.3202 -575.8689 0.0000 0.0000 21986.1870 -27113.2362 310.7459 -49099.4232 -26942.2081 311.5668 -382.8692 -365.3263 311000.1255 -6.3939 -6.1499 LDB: ============= START OF LOAD BALANCING ============== 19731.6 LDB: ============== END OF LOAD BALANCING =============== 19731.6 LDB: =============== DONE WITH MIGRATION ================ 19731.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19732 LDB: Largest compute 140 load 0.042928 is 14.3% of average load 0.299641 LDB: Average compute 0.010242 is 3.4% of average load 0.299641 LDB: TIME 19732 LOAD: AVG 0.299641 MAX 0.32487 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19732 LOAD: AVG 0.299641 MAX 0.32487 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19732 LOAD: AVG 0.299641 MAX 0.315888 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19732 LDB: =============== DONE WITH MIGRATION ================ 19732 Info: useSync: 1 useProxySync: 0 PRESSURE: 44792000 141.146 -83.3962 -506.059 -83.3962 105.174 113.004 -506.059 113.004 -577.521 GPRESSURE: 44792000 257.329 -59.9578 -378.489 -60.6167 120.336 154.726 -447.367 95.942 -659.656 PRESSAVG: 44792000 56.2706 78.8268 -81.0687 78.8268 -17.8168 -59.7364 -81.0687 -59.7364 -0.441681 GPRESSAVG: 44792000 55.5053 80.4947 -83.7144 78.5914 -18.4445 -59.9351 -80.6905 -56.8279 -1.03394 TIMING: 44792000 CPU: 19730.5, 0.00847044/step Wall: 19730.5, 0.00847044/step, 12.2539 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44792000 1843.2098 10316.0965 6850.7052 95.1428 -68020.3533 -423.8490 0.0000 0.0000 21926.4493 -27412.5987 309.9016 -49339.0480 -27238.5060 310.4932 -110.4004 -93.9972 310934.6072 12.6707 12.0089 PRESSURE: 44792500 -371.915 -26.905 148.353 -26.905 169.393 -367.513 148.353 -367.513 20.6546 GPRESSURE: 44792500 -142.021 44.5176 258.573 -69.6533 16.9481 -325.766 117.246 -475.753 40.5098 PRESSAVG: 44792500 37.1761 33.086 -53.9351 33.086 -32.9916 90.2284 -53.9351 90.2284 -20.779 GPRESSAVG: 44792500 36.8478 30.5566 -52.7968 31.7431 -35.9129 88.4852 -56.3598 89.1608 -22.1715 TIMING: 44792500 CPU: 19734.7, 0.00844577/step Wall: 19734.7, 0.00844577/step, 12.217 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44792500 1849.8928 10288.0028 6928.2583 79.0033 -67606.2683 -556.9872 0.0000 0.0000 21830.5573 -27187.5411 308.5463 -49018.0984 -27010.6312 309.8246 -60.6227 -28.1877 311846.8607 -5.5315 -7.0789 PRESSURE: 44793000 591.668 111.884 -289.929 111.884 -33.9579 -61.8809 -289.929 -61.8809 79.2505 GPRESSURE: 44793000 626.455 -130.251 -251.433 160.574 -23.9202 13.4175 -149.523 -115.969 136.138 PRESSAVG: 44793000 -98.8196 28.6454 -36.0241 28.6454 63.2316 -68.1829 -36.0241 -68.1829 -18.5293 GPRESSAVG: 44793000 -99.3517 29.3299 -35.4642 28.761 63.6497 -67.1955 -35.6948 -67.6051 -18.7739 TIMING: 44793000 CPU: 19739, 0.00849709/step Wall: 19739, 0.00849709/step, 12.2901 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44793000 1825.8031 10380.3576 6913.3712 79.4560 -67855.9494 -526.8113 0.0000 0.0000 21933.9885 -27249.7842 310.0081 -49183.7727 -27076.5623 310.6532 212.3203 246.2240 311092.5767 -18.0391 -18.1586 PRESSURE: 44793500 -226.394 -62.5322 -51.6034 -62.5322 60.3806 124.458 -51.6034 124.458 -123.923 GPRESSURE: 44793500 -137.914 7.67846 -0.249192 -36.8598 13.4319 339.793 -315.344 145.127 -91.6967 PRESSAVG: 44793500 70.2734 7.72402 -52.2531 7.72402 -75.5069 -31.3409 -52.2531 -31.3409 2.59565 GPRESSAVG: 44793500 69.533 7.57103 -53.3215 9.19853 -74.3212 -31.7399 -53.4689 -30.0581 3.69227 TIMING: 44793500 CPU: 19743.3, 0.00854912/step Wall: 19743.3, 0.00854912/step, 12.3642 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44793500 1896.7444 10295.8888 6865.8928 81.0490 -68036.2430 -461.3517 0.0000 0.0000 21945.6461 -27412.3736 310.1729 -49358.0197 -27249.7558 310.1398 -96.6454 -72.0595 310494.1042 -0.8793 -0.3653 LDB: ============= START OF LOAD BALANCING ============== 19745.2 LDB: ============== END OF LOAD BALANCING =============== 19745.2 LDB: =============== DONE WITH MIGRATION ================ 19745.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19745.6 LDB: Largest compute 2939 load 0.042082 is 14.0% of average load 0.300939 LDB: Average compute 0.010263 is 3.4% of average load 0.300939 LDB: TIME 19745.6 LOAD: AVG 0.300939 MAX 0.324857 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19745.6 LOAD: AVG 0.300939 MAX 0.324857 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19745.6 LOAD: AVG 0.300939 MAX 0.317434 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19745.6 LDB: =============== DONE WITH MIGRATION ================ 19745.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44794000 6.02984 237.27 475.916 237.27 205.388 -134.766 475.916 -134.766 -314.179 GPRESSURE: 44794000 12.3297 126.367 496.779 209.193 77.463 -6.47754 383.557 -185.807 -124.031 PRESSAVG: 44794000 29.4245 -60.5454 -8.66154 -60.5454 13.392 10.4538 -8.66154 10.4538 -22.8417 GPRESSAVG: 44794000 29.8465 -60.7863 -9.95196 -60.939 14.4653 10.4439 -5.56674 9.98228 -24.7675 TIMING: 44794000 CPU: 19747.5, 0.00853857/step Wall: 19747.5, 0.00853856/step, 12.3477 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44794000 1830.6146 10253.8436 6870.8780 82.9943 -67681.4315 -810.8997 0.0000 0.0000 21865.6589 -27588.3419 309.0424 -49454.0007 -27408.3582 309.7440 -34.2536 -11.4127 309192.8311 6.6583 6.5148 PRESSURE: 44794500 -30.5656 -34.0364 -341.349 -34.0364 503.655 -234.324 -341.349 -234.324 -49.3691 GPRESSURE: 44794500 91.9298 107.023 -340.622 -5.83865 317.771 -234.717 -161.246 -26.9874 119.602 PRESSAVG: 44794500 -67.0634 26.6225 25.5066 26.6225 94.3486 -43.127 25.5066 -43.127 15.1546 GPRESSAVG: 44794500 -66.2036 26.4494 26.4712 25.721 92.481 -44.0221 24.5775 -44.6753 13.4182 TIMING: 44794500 CPU: 19751.8, 0.00850303/step Wall: 19751.8, 0.00850303/step, 12.2951 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44794500 1818.6951 10283.4137 6875.3486 77.1804 -67700.2195 -793.5658 0.0000 0.0000 22054.9878 -27384.1597 311.7183 -49439.1475 -27218.9171 310.1769 141.2400 176.4341 309043.7737 14.1466 13.2318 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: 44795000 -480.708 -479.435 30.0583 -479.435 -125.582 166.97 30.0583 166.97 616.824 GPRESSURE: 44795000 -527.358 -723.196 -39.1003 -377.564 -81.5445 77.9812 -64.4869 251.077 652.756 PRESSAVG: 44795000 8.19282 22.9473 -37.1851 22.9473 14.4435 -43.0842 -37.1851 -43.0842 9.24937 GPRESSAVG: 44795000 10.0322 23.1226 -35.0425 21.7492 14.205 -43.0753 -39.5718 -42.1213 9.0551 TIMING: 44795000 CPU: 19756, 0.00850535/step Wall: 19756, 0.00850535/step, 12.2973 hours remaining, 3868.847656 MB of memory 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 1881.5316 10367.1039 6901.1929 77.9880 -67877.1275 -733.7763 0.0000 0.0000 21973.1962 -27409.8911 310.5623 -49383.0873 -27245.3238 310.0642 3.5114 14.6181 309222.9853 10.6286 11.0974 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44795000 LDB: ============= START OF LOAD BALANCING ============== 19758.9 LDB: ============== END OF LOAD BALANCING =============== 19758.9 LDB: =============== DONE WITH MIGRATION ================ 19758.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19759.2 LDB: Largest compute 87 load 0.042537 is 14.2% of average load 0.299002 LDB: Average compute 0.010247 is 3.4% of average load 0.299002 LDB: TIME 19759.2 LOAD: AVG 0.299002 MAX 0.32572 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19759.2 LOAD: AVG 0.299002 MAX 0.32572 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19759.2 LOAD: AVG 0.299002 MAX 0.315295 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19759.2 LDB: =============== DONE WITH MIGRATION ================ 19759.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44795500 397.782 -30.1687 69.9018 -30.1687 158.924 -323.406 69.9018 -323.406 -182.854 GPRESSURE: 44795500 284.227 -47.5735 168.448 -166.486 142.821 -56.0459 -33.7414 -317.766 25.8014 PRESSAVG: 44795500 25.9536 -16.622 -20.8754 -16.622 -10.3609 -54.4326 -20.8754 -54.4326 6.19385 GPRESSAVG: 44795500 25.7455 -17.106 -21.0223 -15.7067 -11.2202 -53.5679 -22.8504 -56.6624 4.13569 TIMING: 44795500 CPU: 19760.3, 0.0084743/step Wall: 19760.3, 0.0084743/step, 12.2512 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44795500 1835.0373 10355.0741 6883.4026 81.8524 -68024.2043 -392.8623 0.0000 0.0000 21991.2084 -27270.4919 310.8169 -49261.7003 -27098.5670 310.3714 124.6173 150.9499 311380.1316 7.2622 6.2203 PRESSURE: 44796000 9.84161 86.9557 -471.281 86.9557 342.219 -372.314 -471.281 -372.314 -876.535 GPRESSURE: 44796000 -89.0136 176.201 -374.263 -87.0459 465.954 -194.098 -352.463 -295.207 -856.265 PRESSAVG: 44796000 -77.2648 -20.2987 -58.9903 -20.2987 89.7962 -0.449825 -58.9903 -0.449825 8.93047 GPRESSAVG: 44796000 -79.7443 -21.2196 -60.0839 -18.8451 88.3389 -0.143612 -56.4316 -0.304765 9.23563 TIMING: 44796000 CPU: 19764.6, 0.00854377/step Wall: 19764.6, 0.00854377/step, 12.3505 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44796000 1831.3983 10401.7476 6921.0821 78.9910 -68017.1760 -511.0939 0.0000 0.0000 21965.8629 -27329.1880 310.4587 -49295.0509 -27154.8893 309.7142 -174.8245 -159.7750 311131.7217 7.1540 5.9434 PRESSURE: 44796500 -120.578 -75.1329 -164.754 -75.1329 -87.5754 -100.606 -164.754 -100.606 -104.225 GPRESSURE: 44796500 -26.8631 -25.2397 -141.459 -106.005 -41.8469 120.64 42.9946 191.142 -173.623 PRESSAVG: 44796500 -68.1741 -10.0205 -47.4416 -10.0205 83.7937 38.918 -47.4416 38.918 -7.60797 GPRESSAVG: 44796500 -67.4638 -9.77195 -49.1245 -8.22016 83.2255 39.2298 -47.2938 41.1872 -7.84806 TIMING: 44796500 CPU: 19768.8, 0.00847555/step Wall: 19768.8, 0.00847555/step, 12.2507 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44796500 1874.9555 10378.8106 6882.6908 89.5683 -68107.7704 -513.5156 0.0000 0.0000 22048.9978 -27346.2630 311.6337 -49395.2608 -27176.2768 310.5689 -104.1262 -80.7775 310018.7291 2.6705 2.6379 LDB: ============= START OF LOAD BALANCING ============== 19772.5 LDB: ============== END OF LOAD BALANCING =============== 19772.5 LDB: =============== DONE WITH MIGRATION ================ 19772.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19772.8 LDB: Largest compute 140 load 0.044610 is 14.9% of average load 0.299573 LDB: Average compute 0.010259 is 3.4% of average load 0.299573 LDB: TIME 19772.8 LOAD: AVG 0.299573 MAX 0.323295 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19772.8 LOAD: AVG 0.299573 MAX 0.323295 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19772.8 LOAD: AVG 0.299573 MAX 0.316046 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19772.8 LDB: =============== DONE WITH MIGRATION ================ 19772.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44797000 -768.549 333.988 336.185 333.988 -689.188 195.057 336.185 195.057 -1197.47 GPRESSURE: 44797000 -621.16 230.427 265.787 443.872 -756.378 157.988 273.398 343.454 -1165.53 PRESSAVG: 44797000 -48.6389 57.4546 -90.5375 57.4546 93.1381 26.662 -90.5375 26.662 17.9032 GPRESSAVG: 44797000 -50.3337 59.5699 -89.7497 56.0632 94.7003 26.2257 -92.3263 25.2437 19.286 TIMING: 44797000 CPU: 19773, 0.00847945/step Wall: 19773, 0.00847945/step, 12.2552 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44797000 1841.9278 10279.3337 6869.8994 86.3765 -67453.5528 -843.8267 0.0000 0.0000 21968.6710 -27251.1712 310.4983 -49219.8421 -27073.9082 310.6606 -885.0693 -847.6908 311806.7746 20.8008 21.2175 PRESSURE: 44797500 45.5991 126.581 248.9 126.581 -176.512 -276.577 248.9 -276.577 -501.754 GPRESSURE: 44797500 10.4026 -9.83656 203.98 181.454 -105.626 -171.657 214.016 -89.9174 -475.349 PRESSAVG: 44797500 -16.5098 2.18776 -36.4492 2.18776 20.2151 -15.0507 -36.4492 -15.0507 -4.09931 GPRESSAVG: 44797500 -17.6181 2.6794 -37.0772 2.45866 19.6348 -14.2559 -36.3347 -16.622 -3.43747 TIMING: 44797500 CPU: 19777.2, 0.00843966/step Wall: 19777.2, 0.00843966/step, 12.1965 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44797500 1887.4670 10297.8973 6853.2749 84.4060 -67513.0481 -815.3681 0.0000 0.0000 21959.1973 -27246.1738 310.3644 -49205.3711 -27079.1587 310.2042 -210.8890 -190.1908 311369.5575 -0.1313 -0.4736 PRESSURE: 44798000 -131.011 406.317 -112.178 406.317 346.956 -65.9157 -112.178 -65.9157 -226.144 GPRESSURE: 44798000 -136.179 519.594 -263.934 462.572 417.125 -130.604 -115.488 -94.8383 -250.528 PRESSAVG: 44798000 -18.8882 38.0134 7.75799 38.0134 56.6658 -37.9112 7.75799 -37.9112 11.8745 GPRESSAVG: 44798000 -19.8188 37.1436 5.46713 37.8921 56.0625 -38.3308 7.23052 -41.7707 10.3535 TIMING: 44798000 CPU: 19781.5, 0.00852624/step Wall: 19781.5, 0.00852624/step, 12.3204 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44798000 1926.1680 10352.5364 6910.9373 83.5749 -67676.6181 -760.6754 0.0000 0.0000 21838.1749 -27325.9019 308.6539 -49164.0768 -27154.8869 310.1859 -3.3997 10.1393 310731.7673 16.5507 15.5324 LDB: ============= START OF LOAD BALANCING ============== 19786.1 LDB: ============== END OF LOAD BALANCING =============== 19786.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19786.1 LDB: ============= START OF LOAD BALANCING ============== 19786.4 LDB: Largest compute 140 load 0.043672 is 14.6% of average load 0.299478 LDB: Average compute 0.010240 is 3.4% of average load 0.299478 LDB: TIME 19786.4 LOAD: AVG 0.299478 MAX 0.328724 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19786.4 LOAD: AVG 0.299478 MAX 0.328724 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19786.4 LOAD: AVG 0.299478 MAX 0.315899 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19786.4 LDB: =============== DONE WITH MIGRATION ================ 19786.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44798500 -370.531 -345.449 -77.1407 -345.449 -507.967 -123.091 -77.1407 -123.091 -753.135 GPRESSURE: 44798500 -437.133 -500.118 -339.711 -310.721 -512.545 -114.009 87.6964 -49.3782 -655.316 PRESSAVG: 44798500 -41.8989 -72.1178 -9.42263 -72.1178 24.8145 1.17178 -9.42263 1.17178 -22.4913 GPRESSAVG: 44798500 -43.3863 -70.9953 -8.09756 -72.4776 26.3195 -0.350562 -9.29717 3.42294 -22.9053 TIMING: 44798500 CPU: 19785.8, 0.00860584/step Wall: 19785.8, 0.00860584/step, 12.4342 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44798500 1951.3908 10237.5309 6857.4479 78.9154 -67786.0246 -776.6517 0.0000 0.0000 21877.8514 -27559.5400 309.2147 -49437.3915 -27376.3465 309.1582 -543.8780 -534.9981 309461.7960 -13.1919 -13.3240 PRESSURE: 44799000 30.2771 -88.7603 168.759 -88.7603 -311.942 214.35 168.759 214.35 -464.353 GPRESSURE: 44799000 -69.9535 -114.656 201.864 -108.852 -156.104 472.9 96.5051 200.186 -436.918 PRESSAVG: 44799000 -37.0886 -74.483 -7.07523 -74.483 -7.50566 -73.3281 -7.07523 -73.3281 -4.72346 GPRESSAVG: 44799000 -34.259 -75.6966 -5.54507 -74.4096 -6.5909 -73.4679 -5.63798 -74.8538 -4.35443 TIMING: 44799000 CPU: 19790.1, 0.00852548/step Wall: 19790.1, 0.00852549/step, 12.317 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44799000 1882.4011 10300.9308 6833.4778 80.8993 -67770.9808 -747.1722 0.0000 0.0000 21980.0676 -27440.3763 310.6594 -49420.4439 -27267.0718 309.6438 -248.6725 -220.9920 310317.2513 -16.4392 -15.0681 PRESSURE: 44799500 457.184 211.964 14.6584 211.964 203.033 500.155 14.6584 500.155 396.144 GPRESSURE: 44799500 541.369 362.693 110.703 185.178 268.671 558.872 -266.797 392.332 294.797 PRESSAVG: 44799500 64.9135 30.6472 -83.7774 30.6472 -13.6757 -32.2123 -83.7774 -32.2123 -1.5594 GPRESSAVG: 44799500 65.0237 31.5232 -82.9159 28.2307 -14.7733 -33.813 -83.2864 -29.9954 -1.86274 TIMING: 44799500 CPU: 19794.3, 0.00846767/step Wall: 19794.3, 0.00846767/step, 12.2323 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44799500 1879.2986 10163.1432 6899.9072 80.2117 -68031.3789 -582.4626 0.0000 0.0000 22015.0751 -27576.2056 311.1542 -49591.2807 -27405.2262 308.4220 352.1206 368.2792 309485.4993 16.5594 16.1292 LDB: ============= START OF LOAD BALANCING ============== 19799.7 LDB: ============== END OF LOAD BALANCING =============== 19799.7 LDB: =============== DONE WITH MIGRATION ================ 19799.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19800 LDB: Largest compute 103 load 0.044156 is 14.7% of average load 0.300596 LDB: Average compute 0.010283 is 3.4% of average load 0.300596 LDB: TIME 19800 LOAD: AVG 0.300596 MAX 0.323437 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19800 LOAD: AVG 0.300596 MAX 0.323437 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19800 LOAD: AVG 0.300596 MAX 0.316863 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19800 LDB: =============== DONE WITH MIGRATION ================ 19800 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44800000 WRITING COORDINATES TO RESTART FILE AT STEP 44800000 FINISHED WRITING RESTART COORDINATES PRESSURE: 44800000 -178.72 271.701 275.264 271.701 677.863 -219.881 275.264 -219.881 -609.724 GPRESSURE: 44800000 -47.5766 207.662 134.475 177.607 458.204 -152.03 132.61 -185.993 -484.035 PRESSAVG: 44800000 36.4637 -23.7571 -69.5895 -23.7571 -4.06092 -54.6989 -69.5895 -54.6989 20.5236 GPRESSAVG: 44800000 35.7046 -25.962 -69.1965 -23.8935 -3.87269 -54.6364 -68.7088 -54.0099 18.2485 TIMING: 44800000 CPU: 19798.6, 0.00849271/step Wall: 19798.6, 0.00849271/step, 12.2673 hours remaining, 3868.847656 MB of memory 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 1846.4011 10406.1154 6840.2446 78.1269 -67728.6971 -730.4500 0.0000 0.0000 21957.2894 -27330.9697 310.3375 -49288.2591 -27152.1976 309.3584 -36.8605 -24.4692 310361.7505 17.6421 16.6935 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44800000 WRITING VELOCITIES TO RESTART FILE AT STEP 44800000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44800500 -439.692 -64.8404 37.7674 -64.8404 -5.84612 -94.3716 37.7674 -94.3716 351.171 GPRESSURE: 44800500 -278.256 -41.9353 -103.164 23.8358 -51.5247 -26.8314 -97.2079 -161.181 255.469 PRESSAVG: 44800500 -28.7714 -20.5898 -10.8658 -20.5898 -54.1638 -88.2247 -10.8658 -88.2247 0.466895 GPRESSAVG: 44800500 -30.095 -22.0555 -11.9683 -18.3819 -53.9206 -86.8612 -10.2379 -91.1406 1.79189 TIMING: 44800500 CPU: 19802.8, 0.00851075/step Wall: 19802.8, 0.00851075/step, 12.2921 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44800500 1901.7352 10312.2442 6906.0049 77.6648 -67939.5855 -634.8424 0.0000 0.0000 22052.3745 -27324.4043 311.6814 -49376.7788 -27151.4113 310.2602 -31.4557 -24.7704 310233.5545 -27.4894 -27.4079 PRESSURE: 44801000 -555.213 269.445 228.052 269.445 -206.027 -131.969 228.052 -131.969 -419.699 GPRESSURE: 44801000 -358.009 202.449 312.221 407.296 -179.615 -140.624 166.97 41.8062 -623.04 PRESSAVG: 44801000 -50.6413 -70.4433 2.73268 -70.4433 43.4348 -47.4408 2.73268 -47.4408 0.567802 GPRESSAVG: 44801000 -49.5586 -72.1418 3.90719 -70.0767 44.0982 -48.5964 0.943711 -45.1045 -2.45793 TIMING: 44801000 CPU: 19807, 0.00843198/step Wall: 19807, 0.00843198/step, 12.1772 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44801000 1880.6670 10476.8469 6838.0894 76.0327 -67860.2283 -598.5491 0.0000 0.0000 21885.6141 -27301.5274 309.3244 -49187.1414 -27135.2338 309.6576 -393.6463 -386.8879 310835.3297 -2.2129 -2.6394 PRESSURE: 44801500 -6.79837 93.5152 256.959 93.5152 -407.052 -395.158 256.959 -395.158 446.6 GPRESSURE: 44801500 24.2312 142.581 301.569 53.0492 -308.263 -163.324 206.655 -391.99 298.586 PRESSAVG: 44801500 13.9407 -69.3223 29.0353 -69.3223 -35.123 -14.5851 29.0353 -14.5851 -14.924 GPRESSAVG: 44801500 15.6707 -67.2381 28.456 -70.1533 -36.0117 -16.1062 29.5132 -15.3784 -14.8751 TIMING: 44801500 CPU: 19811.3, 0.00845378/step Wall: 19811.3, 0.00845378/step, 12.2075 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44801500 1824.7922 10378.6670 6876.9469 84.9632 -67979.7225 -590.0325 0.0000 0.0000 21935.5677 -27468.8180 310.0305 -49404.3857 -27301.5621 309.2141 10.9163 4.8515 310783.6034 -12.0354 -11.7387 LDB: ============= START OF LOAD BALANCING ============== 19813.2 LDB: ============== END OF LOAD BALANCING =============== 19813.2 LDB: =============== DONE WITH MIGRATION ================ 19813.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19813.6 LDB: Largest compute 140 load 0.045164 is 15.1% of average load 0.299859 LDB: Average compute 0.010270 is 3.4% of average load 0.299859 LDB: TIME 19813.6 LOAD: AVG 0.299859 MAX 0.323874 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19813.6 LOAD: AVG 0.299859 MAX 0.323874 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19813.6 LOAD: AVG 0.299859 MAX 0.316344 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19813.6 LDB: =============== DONE WITH MIGRATION ================ 19813.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44802000 -343.038 32.739 161.635 32.739 -242.944 215.806 161.635 215.806 281.126 GPRESSURE: 44802000 -281.483 -12.8578 257.184 109.964 -207.149 317.407 10.8045 109.102 265.537 PRESSAVG: 44802000 25.2945 43.3002 -40.6075 43.3002 -48.3384 -35.5613 -40.6075 -35.5613 3.08136 GPRESSAVG: 44802000 22.8958 43.284 -40.8727 44.6901 -48.3187 -35.8959 -41.5997 -36.9729 2.58186 TIMING: 44802000 CPU: 19815.5, 0.00848326/step Wall: 19815.5, 0.00848326/step, 12.2489 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44802000 1835.4758 10434.6459 6829.3054 84.8592 -67768.9822 -807.8415 0.0000 0.0000 22002.7902 -27389.7473 310.9806 -49392.5375 -27220.9354 309.5788 -101.6183 -74.3651 310663.5377 -6.6542 -7.6137 PRESSURE: 44802500 231.78 -152.959 237.531 -152.959 664.377 361.721 237.531 361.721 227.275 GPRESSURE: 44802500 309.235 -145.696 302.574 -135.409 620.96 320.609 166.406 407.597 273.005 PRESSAVG: 44802500 47.0132 7.90231 -29.9381 7.90231 -10.3144 -35.1015 -29.9381 -35.1015 -34.6225 GPRESSAVG: 44802500 46.1137 6.40373 -29.287 10.0716 -11.3596 -35.5407 -29.9425 -34.9217 -34.784 TIMING: 44802500 CPU: 19819.7, 0.00843814/step Wall: 19819.7, 0.00843814/step, 12.1826 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44802500 1831.4849 10303.8378 6856.1197 78.1209 -67939.6468 -599.1171 0.0000 0.0000 21871.7264 -27597.4742 309.1282 -49469.2007 -27436.9022 310.1698 374.4776 401.0669 310167.4838 0.6921 -0.0100 PRESSURE: 44803000 48.7686 133.653 80.0726 133.653 147.98 301.547 80.0726 301.547 -277.122 GPRESSURE: 44803000 -115.223 233.909 249.841 -60.1848 170.92 253.637 109.264 478.515 -116.625 PRESSAVG: 44803000 38.3265 36.155 13.1721 36.155 -22.6255 4.52164 13.1721 4.52164 36.2734 GPRESSAVG: 44803000 38.4717 36.2199 13.1337 35.7875 -23.024 5.35312 15.2691 5.38641 35.4152 TIMING: 44803000 CPU: 19824, 0.00849583/step Wall: 19824, 0.00849583/step, 12.2647 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44803000 1854.6721 10232.1164 6840.9887 90.3182 -67845.1635 -686.9688 0.0000 0.0000 21995.9700 -27518.0669 310.8842 -49514.0369 -27350.1063 308.6118 -26.7913 -20.3093 311178.2006 17.3248 16.9543 LDB: ============= START OF LOAD BALANCING ============== 19826.8 LDB: ============== END OF LOAD BALANCING =============== 19826.8 LDB: =============== DONE WITH MIGRATION ================ 19826.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19827.1 LDB: Largest compute 98 load 0.045154 is 15.0% of average load 0.300956 LDB: Average compute 0.010278 is 3.4% of average load 0.300956 LDB: TIME 19827.1 LOAD: AVG 0.300956 MAX 0.331562 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19827.1 LOAD: AVG 0.300956 MAX 0.331562 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19827.1 LOAD: AVG 0.300956 MAX 0.31747 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19827.1 LDB: =============== DONE WITH MIGRATION ================ 19827.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44803500 -440.273 204.064 -45.3534 204.064 28.0099 -338.153 -45.3534 -338.153 128.85 GPRESSURE: 44803500 -435.741 221.143 -23.9666 76.944 120.347 -281.656 176.041 -331.302 178.756 PRESSAVG: 44803500 52.3939 21.6588 -29.9839 21.6588 17.7836 -41.1684 -29.9839 -41.1684 6.54264 GPRESSAVG: 44803500 51.6461 20.2595 -30.4014 19.1356 16.2086 -40.3546 -28.7812 -40.1764 5.83362 TIMING: 44803500 CPU: 19828.2, 0.00847734/step Wall: 19828.2, 0.00847734/step, 12.2368 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44803500 1837.6874 10355.4146 6878.6358 90.0193 -67848.1481 -611.9887 0.0000 0.0000 21750.0498 -27548.3299 307.4084 -49298.3796 -27369.4441 309.3799 -94.4709 -45.5461 310377.4841 25.5734 24.5628 PRESSURE: 44804000 -140.604 105.852 62.8607 105.852 -364.061 83.1311 62.8607 83.1311 -456.687 GPRESSURE: 44804000 -150.085 -20.1528 47.2851 154.405 -341.652 -82.9121 117.318 236.165 -389.867 PRESSAVG: 44804000 61.5569 17.5744 -25.8433 17.5744 -72.0304 -43.4923 -25.8433 -43.4923 8.28797 GPRESSAVG: 44804000 61.029 19.3562 -24.6349 16.1131 -72.2503 -43.8963 -28.1302 -45.3469 7.92147 TIMING: 44804000 CPU: 19832.5, 0.0085062/step Wall: 19832.5, 0.0085062/step, 12.2773 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44804000 1906.4486 10163.4696 6869.6357 76.8749 -67517.6154 -775.0002 0.0000 0.0000 22133.8446 -27142.3423 312.8329 -49276.1869 -26966.7467 309.3607 -320.4508 -293.8682 309765.5758 -0.7285 -1.1000 PRESSURE: 44804500 -70.0994 82.0707 -377.34 82.0707 -100.607 -228.519 -377.34 -228.519 -383.163 GPRESSURE: 44804500 -16.8953 2.03451 -343.51 16.6957 -301.694 -149.975 -545.401 1.74569 -217.423 PRESSAVG: 44804500 6.15525 -30.1624 -3.73299 -30.1624 -49.5784 6.49403 -3.73299 6.49403 7.7613 GPRESSAVG: 44804500 6.055 -31.8324 -2.50307 -28.8765 -50.903 5.88581 -1.81297 8.63079 8.1562 TIMING: 44804500 CPU: 19836.7, 0.00845804/step Wall: 19836.7, 0.00845804/step, 12.2066 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44804500 1869.4328 10381.6871 6909.8885 85.5611 -67729.0877 -679.3437 0.0000 0.0000 21922.3268 -27239.5351 309.8433 -49161.8619 -27066.4243 309.4882 -184.6232 -178.6708 311007.2351 -11.8873 -12.2306 LDB: ============= START OF LOAD BALANCING ============== 19840.3 LDB: ============== END OF LOAD BALANCING =============== 19840.3 LDB: =============== DONE WITH MIGRATION ================ 19840.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19840.7 LDB: Largest compute 98 load 0.045960 is 15.3% of average load 0.299997 LDB: Average compute 0.010239 is 3.4% of average load 0.299997 LDB: TIME 19840.7 LOAD: AVG 0.299997 MAX 0.323842 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19840.7 LOAD: AVG 0.299997 MAX 0.323842 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19840.7 LOAD: AVG 0.299997 MAX 0.31607 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19840.7 LDB: =============== DONE WITH MIGRATION ================ 19840.7 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 44805000 288.536 258.338 252.292 258.338 -326.304 74.2776 252.292 74.2776 28.173 GPRESSURE: 44805000 105.634 212.874 172.755 351.852 -143.889 70.1054 289.112 101.88 84.0873 PRESSAVG: 44805000 38.2871 -25.1713 27.6332 -25.1713 -70.1236 6.9125 27.6332 6.9125 11.8356 GPRESSAVG: 44805000 36.7669 -24.3199 27.6818 -26.775 -72.2325 5.33183 27.5395 5.76461 12.6805 TIMING: 44805000 CPU: 19840.9, 0.00848418/step Wall: 19840.9, 0.00848418/step, 12.2431 hours remaining, 3868.847656 MB of memory 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 1851.7556 10391.4680 6864.7058 93.0403 -67770.3964 -633.5323 0.0000 0.0000 21923.0078 -27279.9512 309.8530 -49202.9590 -27107.1738 310.6325 -3.1985 15.2774 310616.7658 -6.6670 -7.5950 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44805000 PRESSURE: 44805500 28.694 -40.8834 -260.008 -40.8834 -182.615 -77.7242 -260.008 -77.7242 100.478 GPRESSURE: 44805500 -22.5581 -124.818 -393.381 23.6271 -75.8053 77.1157 13.3415 -196.898 85.6936 PRESSAVG: 44805500 20.5577 -28.436 67.2239 -28.436 -45.2402 14.4823 67.2239 14.4823 16.7439 GPRESSAVG: 44805500 20.645 -26.7217 67.021 -28.4588 -44.6257 14.408 66.8477 15.675 14.8942 TIMING: 44805500 CPU: 19845.1, 0.00842879/step Wall: 19845.1, 0.00842879/step, 12.162 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44805500 1838.4180 10328.4128 6888.5433 88.0925 -68006.8769 -625.1003 0.0000 0.0000 22118.0059 -27370.5048 312.6090 -49488.5106 -27189.5903 309.8912 -17.8143 -4.2232 310440.6233 -2.6462 -3.0289 PRESSURE: 44806000 -100.736 96.7904 135.927 96.7904 234.093 7.13268 135.927 7.13268 -136.328 GPRESSURE: 44806000 9.89139 112.137 290.786 -32.5769 236.957 121.927 141.187 76.1104 -268.882 PRESSAVG: 44806000 48.7891 -17.1255 -25.13 -17.1255 42.912 -21.3518 -25.13 -21.3518 7.24074 GPRESSAVG: 44806000 48.184 -19.2696 -25.1542 -18.3641 43.012 -21.4373 -25.4892 -23.2837 7.67432 TIMING: 44806000 CPU: 19849.4, 0.00848734/step Wall: 19849.4, 0.00848734/step, 12.2453 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44806000 1794.0059 10258.9442 6840.3389 83.7830 -67514.4019 -816.8529 0.0000 0.0000 22061.1936 -27292.9892 311.8060 -49354.1828 -27111.7320 310.4041 -0.9906 -7.3446 310056.9168 32.9806 32.9568 LDB: ============= START OF LOAD BALANCING ============== 19853.9 LDB: ============== END OF LOAD BALANCING =============== 19853.9 LDB: =============== DONE WITH MIGRATION ================ 19853.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19854.2 LDB: Largest compute 89 load 0.041666 is 13.8% of average load 0.300961 LDB: Average compute 0.010269 is 3.4% of average load 0.300961 LDB: TIME 19854.2 LOAD: AVG 0.300961 MAX 0.321634 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19854.2 LOAD: AVG 0.300961 MAX 0.321634 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19854.2 LOAD: AVG 0.300961 MAX 0.317297 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19854.2 LDB: =============== DONE WITH MIGRATION ================ 19854.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44806500 79.0755 39.3845 255.775 39.3845 -63.4382 180.885 255.775 180.885 -427.167 GPRESSURE: 44806500 259.061 -60.7786 212.014 2.57332 -270.397 207.731 120.971 72.4197 -340.435 PRESSAVG: 44806500 72.6273 50.1698 40.0435 50.1698 -2.12335 1.6914 40.0435 1.6914 -33.5095 GPRESSAVG: 44806500 73.2659 50.0601 38.9962 50.2729 -4.02342 3.08085 40.1268 -0.339377 -31.957 TIMING: 44806500 CPU: 19853.6, 0.00849233/step Wall: 19853.6, 0.00849233/step, 12.2514 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44806500 1864.6686 10434.5752 6877.5216 91.3877 -67984.9789 -606.3595 0.0000 0.0000 22162.9947 -27160.1904 313.2449 -49323.1851 -26998.0162 310.5600 -137.1764 -117.2570 309821.1761 12.3315 12.4285 PRESSURE: 44807000 429.686 -109.126 31.0846 -109.126 -493.033 -1.65523 31.0846 -1.65523 44.1095 GPRESSURE: 44807000 489.96 -125.5 181.713 -119.373 -506.115 238.571 16.1326 40.6651 85.9208 PRESSAVG: 44807000 -4.15484 2.49299 50.2013 2.49299 4.25172 -13.4713 50.2013 -13.4713 17.7655 GPRESSAVG: 44807000 -1.0464 2.5781 49.6755 3.79891 6.92884 -12.7917 50.9322 -11.205 17.6647 TIMING: 44807000 CPU: 19857.8, 0.00842916/step Wall: 19857.8, 0.00842916/step, 12.1591 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44807000 1884.6423 10312.9013 6817.0202 81.8060 -67773.0241 -677.4991 0.0000 0.0000 21914.5476 -27439.6057 309.7334 -49354.1534 -27266.9304 310.7264 -6.4126 23.2553 309744.4556 5.9541 7.8490 PRESSURE: 44807500 513.234 -130.042 -11.4188 -130.042 113.115 190.411 -11.4188 190.411 65.4704 GPRESSURE: 44807500 469.87 -11.1627 -143.605 -36.6897 194.463 282.561 80.7157 -59.2701 66.7805 PRESSAVG: 44807500 97.6184 14.17 2.23117 14.17 -81.4224 -35.8718 2.23117 -35.8718 -2.13448 GPRESSAVG: 44807500 96.5123 14.4115 1.34511 15.2637 -80.2262 -36.2223 3.69676 -37.1027 -1.05298 TIMING: 44807500 CPU: 19862.1, 0.00842577/step Wall: 19862.1, 0.00842577/step, 12.153 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44807500 1888.6391 10511.7419 6866.4548 82.1499 -68006.2530 -559.6996 0.0000 0.0000 21669.7319 -27547.2350 306.2732 -49216.9669 -27377.5116 310.1080 230.6067 243.7044 310136.3606 4.6872 5.0777 LDB: ============= START OF LOAD BALANCING ============== 19867.4 LDB: ============== END OF LOAD BALANCING =============== 19867.4 LDB: =============== DONE WITH MIGRATION ================ 19867.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19867.7 LDB: Largest compute 1260 load 0.041994 is 14.0% of average load 0.299588 LDB: Average compute 0.010246 is 3.4% of average load 0.299588 LDB: TIME 19867.7 LOAD: AVG 0.299588 MAX 0.32743 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19867.8 LOAD: AVG 0.299588 MAX 0.32743 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19867.8 LOAD: AVG 0.299588 MAX 0.315469 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19867.8 LDB: =============== DONE WITH MIGRATION ================ 19867.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44808000 268.909 -378.151 -600.695 -378.151 117.926 -99.1478 -600.695 -99.1478 375.445 GPRESSURE: 44808000 334.028 -348.729 -609.568 -222.386 -5.20442 -87.9517 -410.653 -76.4669 457.541 PRESSAVG: 44808000 33.1739 47.3009 8.00243 47.3009 -54.9 -14.5966 8.00243 -14.5966 11.9959 GPRESSAVG: 44808000 34.2309 47.5761 8.88619 47.0256 -55.0169 -12.7256 8.98899 -11.9183 12.2621 TIMING: 44808000 CPU: 19866.3, 0.00847045/step Wall: 19866.3, 0.00847045/step, 12.2163 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44808000 1926.3407 10481.5739 6922.6345 87.9461 -68064.6194 -451.7376 0.0000 0.0000 22127.6853 -26970.1764 312.7458 -49097.8617 -26800.9382 310.7121 254.0930 262.1215 311353.6622 -3.2434 -2.8413 PRESSURE: 44808500 -212.579 -85.9832 45.0867 -85.9832 -695.509 -129.243 45.0867 -129.243 -373.067 GPRESSURE: 44808500 -173.514 -228.57 33.7678 -78.1669 -667.022 -112.312 21.1587 -282.238 -401.098 PRESSAVG: 44808500 -15.1344 12.7645 -1.38375 12.7645 -43.8754 -53.5767 -1.38375 -53.5767 -0.271997 GPRESSAVG: 44808500 -16.0409 12.1424 -2.03659 11.8197 -43.8758 -55.1886 -1.97666 -53.6997 -2.39456 TIMING: 44808500 CPU: 19870.5, 0.0084886/step Wall: 19870.5, 0.0084886/step, 12.2413 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44808500 1872.8510 10458.6204 6896.5879 100.5077 -67973.9182 -597.7938 0.0000 0.0000 22020.8497 -27222.2953 311.2358 -49243.1450 -27043.9437 312.1326 -427.0515 -413.8779 310633.6887 -19.7606 -20.7704 PRESSURE: 44809000 89.1678 -126.536 194.48 -126.536 -373.842 -495.082 194.48 -495.082 318.936 GPRESSURE: 44809000 -7.02468 -128.51 168.665 -90.9777 -235.754 -184.932 119.179 -475.047 298.871 PRESSAVG: 44809000 41.7082 -12.8604 -25.8466 -12.8604 -33.9614 20.0518 -25.8466 20.0518 -15.131 GPRESSAVG: 44809000 40.1038 -12.7966 -23.5905 -12.0214 -36.4519 20.2416 -28.0521 19.4575 -16.5546 TIMING: 44809000 CPU: 19874.8, 0.00847218/step Wall: 19874.8, 0.00847218/step, 12.2164 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44809000 1877.9288 10283.5407 6897.0078 84.0924 -67950.0224 -463.1741 0.0000 0.0000 22032.2975 -27238.3293 311.3976 -49270.6268 -27070.8280 311.0109 11.4206 18.6975 310906.8606 -2.4614 -4.3009 PRESSURE: 44809500 -38.6377 164.635 245.267 164.635 -605.5 -42.1616 245.267 -42.1616 -90.7896 GPRESSURE: 44809500 -93.3894 58.2675 396.499 155.754 -588.042 -76.3123 16.7661 -221.788 -12.5775 PRESSAVG: 44809500 32.2219 -13.4388 16.1108 -13.4388 -56.1509 11.4535 16.1108 11.4535 0.165141 GPRESSAVG: 44809500 33.7511 -12.7271 17.2182 -13.5113 -56.4278 10.8144 18.9858 11.7527 -1.46428 TIMING: 44809500 CPU: 19879, 0.00848354/step Wall: 19879, 0.00848354/step, 12.2316 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44809500 1870.8913 10453.0827 6934.7774 81.4995 -67785.6537 -574.7265 0.0000 0.0000 21803.1547 -27216.9747 308.1590 -49020.1293 -27041.4876 311.6941 -244.9757 -231.3362 310723.1405 -7.9213 -8.0470 LDB: ============= START OF LOAD BALANCING ============== 19881 LDB: ============== END OF LOAD BALANCING =============== 19881 LDB: =============== DONE WITH MIGRATION ================ 19881 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19881.3 LDB: Largest compute 1260 load 0.041336 is 13.7% of average load 0.300631 LDB: Average compute 0.010256 is 3.4% of average load 0.300631 LDB: TIME 19881.3 LOAD: AVG 0.300631 MAX 0.326262 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19881.3 LOAD: AVG 0.300631 MAX 0.326262 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19881.3 LOAD: AVG 0.300631 MAX 0.316683 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19881.3 LDB: =============== DONE WITH MIGRATION ================ 19881.3 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 44810000 -382.183 -117.597 187.461 -117.597 -595.686 233.867 187.461 233.867 -189.744 GPRESSURE: 44810000 -341.478 18.12 -105.606 -52.0565 -578.549 255.299 226.542 20.3723 -206.151 PRESSAVG: 44810000 15.0472 -75.6717 -37.3369 -75.6717 -72.7844 -45.6707 -37.3369 -45.6707 -9.92365 GPRESSAVG: 44810000 16.9976 -75.4798 -36.7758 -76.4983 -72.0025 -44.3291 -36.2896 -47.2703 -6.76047 TIMING: 44810000 CPU: 19883.2, 0.00845527/step Wall: 19883.2, 0.00845527/step, 12.1897 hours remaining, 3868.847656 MB of memory 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 1866.2245 10449.2404 6820.4165 86.0752 -67704.8095 -753.4099 0.0000 0.0000 21846.0709 -27390.1918 308.7655 -49236.2627 -27215.3239 310.3757 -389.2040 -375.3928 312386.5253 -22.5536 -20.5885 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44810000 PRESSURE: 44810500 108.967 -164.842 -70.3084 -164.842 127.365 281.738 -70.3084 281.738 882.839 GPRESSURE: 44810500 94.0413 -203.919 26.7883 -313.244 189.694 208.736 -46.1053 231.115 832.101 PRESSAVG: 44810500 21.6277 -8.17384 -111.062 -8.17384 -64.4362 -29.804 -111.062 -29.804 -17.6892 GPRESSAVG: 44810500 21.2735 -7.47159 -111.115 -10.1169 -65.2415 -28.9085 -109.642 -29.7123 -20.2255 TIMING: 44810500 CPU: 19887.4, 0.00839607/step Wall: 19887.4, 0.00839607/step, 12.1032 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44810500 1844.2758 10380.0334 6873.2733 79.9652 -67753.3048 -506.4321 0.0000 0.0000 21929.0797 -27153.1095 309.9388 -49082.1892 -26979.3291 310.0465 373.0570 371.9455 312283.0071 -20.1659 -21.3978 PRESSURE: 44811000 31.7573 -117.114 121.32 -117.114 -136.774 352.571 121.32 352.571 100.841 GPRESSURE: 44811000 61.7261 33.1962 4.97366 -55.3667 -67.323 92.7036 260.461 428.628 77.2962 PRESSAVG: 44811000 41.1756 -23.7535 7.60742 -23.7535 11.6005 -25.9468 7.60742 -25.9468 -16.4802 GPRESSAVG: 44811000 39.9101 -26.1902 5.80859 -21.6251 10.4718 -26.8195 4.50656 -23.5764 -16.8545 TIMING: 44811000 CPU: 19891.7, 0.00845549/step Wall: 19891.7, 0.00845548/step, 12.1876 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44811000 1833.2362 10515.9841 6848.4094 84.4169 -67910.8794 -555.5603 0.0000 0.0000 21769.0379 -27415.3552 307.6768 -49184.3931 -27237.0122 309.4250 -1.3921 23.8998 311584.9523 12.0986 11.1758 LDB: ============= START OF LOAD BALANCING ============== 19894.5 LDB: ============== END OF LOAD BALANCING =============== 19894.5 LDB: =============== DONE WITH MIGRATION ================ 19894.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19894.8 LDB: Largest compute 140 load 0.046714 is 15.6% of average load 0.299640 LDB: Average compute 0.010229 is 3.4% of average load 0.299640 LDB: TIME 19894.8 LOAD: AVG 0.29964 MAX 0.323812 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19894.8 LOAD: AVG 0.29964 MAX 0.323812 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19894.8 LOAD: AVG 0.29964 MAX 0.315914 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19894.8 LDB: =============== DONE WITH MIGRATION ================ 19894.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44811500 -484.772 -33.8378 43.3679 -33.8378 -447.414 -43.7367 43.3679 -43.7367 -917.85 GPRESSURE: 44811500 -486.648 -293.167 -112.771 57.8751 -413.825 -205.638 34.1571 -261.725 -890.451 PRESSAVG: 44811500 18.6775 -4.99254 74.603 -4.99254 36.5357 -21.4393 74.603 -21.4393 2.8812 GPRESSAVG: 44811500 16.8546 -3.46482 76.2601 -6.49652 37.9372 -20.3088 75.9538 -22.3777 4.30864 TIMING: 44811500 CPU: 19895.9, 0.00846921/step Wall: 19895.9, 0.00846921/step, 12.2063 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44811500 1919.0968 10410.0732 6872.5021 79.2224 -67808.9488 -546.2358 0.0000 0.0000 21744.9565 -27329.3337 307.3364 -49074.2902 -27165.0117 309.0432 -616.6786 -596.9747 312191.4770 19.3648 19.7002 PRESSURE: 44812000 -219.474 66.6384 220.88 66.6384 -608.473 -240.415 220.88 -240.415 -23.0758 GPRESSURE: 44812000 -189.946 138.62 159.651 -99.2565 -614.944 -258.83 52.4604 -143.262 -5.6489 PRESSAVG: 44812000 -50.8861 -14.7952 18.4796 -14.7952 8.83075 -43.6781 18.4796 -43.6781 -6.76351 GPRESSAVG: 44812000 -49.1539 -13.3735 19.6977 -15.5744 5.72505 -41.5532 14.7384 -40.4777 -6.02805 TIMING: 44812000 CPU: 19900.1, 0.0084175/step Wall: 19900.1, 0.0084175/step, 12.1306 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44812000 1909.0357 10334.2880 6937.2477 96.4119 -67667.7222 -641.9965 0.0000 0.0000 21840.2432 -27192.4923 308.6832 -49032.7354 -27022.8116 310.5308 -283.6741 -270.1794 312897.8213 -16.2729 -16.4856 PRESSURE: 44812500 297.003 326.028 61.5335 326.028 -33.12 80.3422 61.5335 80.3422 48.1966 GPRESSURE: 44812500 343.656 36.6675 47.6014 461.782 -80.7094 66.2076 36.1301 135.742 167.041 PRESSAVG: 44812500 -19.3368 -27.3758 -32.9223 -27.3758 5.88082 33.7717 -32.9223 33.7717 8.59178 GPRESSAVG: 44812500 -21.5666 -28.8495 -32.7987 -25.7188 5.724 32.9745 -32.7934 33.3196 9.85886 TIMING: 44812500 CPU: 19904.3, 0.00846036/step Wall: 19904.3, 0.00846036/step, 12.1911 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44812500 1876.5483 10204.1174 6961.8440 82.5507 -67789.8086 -559.3073 0.0000 0.0000 21887.9374 -27336.1180 309.3573 -49224.0554 -27165.4395 309.8853 104.0264 143.3290 312931.2542 -1.6214 -1.9946 LDB: ============= START OF LOAD BALANCING ============== 19908 LDB: ============== END OF LOAD BALANCING =============== 19908 LDB: =============== DONE WITH MIGRATION ================ 19908 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19908.3 LDB: Largest compute 140 load 0.044377 is 14.8% of average load 0.299815 LDB: Average compute 0.010246 is 3.4% of average load 0.299815 LDB: TIME 19908.3 LOAD: AVG 0.299815 MAX 0.330084 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19908.3 LOAD: AVG 0.299815 MAX 0.330084 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19908.4 LOAD: AVG 0.299815 MAX 0.316154 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19908.4 LDB: =============== DONE WITH MIGRATION ================ 19908.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44813000 299.537 -475.425 -314.386 -475.425 635.956 -88.3979 -314.386 -88.3979 169.107 GPRESSURE: 44813000 452.077 -290.929 -203.831 -296.118 502.02 106.589 -161.824 153.882 162.491 PRESSAVG: 44813000 12.7518 -83.2234 1.09009 -83.2234 -1.96689 -20.3889 1.09009 -20.3889 -13.3405 GPRESSAVG: 44813000 11.4192 -80.5461 -1.19103 -84.8679 -2.2721 -20.2498 1.4991 -20.9039 -12.9155 TIMING: 44813000 CPU: 19908.6, 0.00844513/step Wall: 19908.6, 0.00844513/step, 12.168 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44813000 1862.0096 10249.9110 6894.7110 76.1118 -67981.4549 -404.2146 0.0000 0.0000 21860.1185 -27442.8076 308.9641 -49302.9261 -27267.0502 308.8529 368.1998 372.1961 312801.1433 -0.8519 -1.2561 PRESSURE: 44813500 339.28 230.674 -69.4686 230.674 379.604 286.237 -69.4686 286.237 -253.141 GPRESSURE: 44813500 409.651 208.995 -133.741 84.8202 314.543 335.653 0.384164 329.332 -237.857 PRESSAVG: 44813500 26.1689 -74.5119 2.78513 -74.5119 -20.1007 -46.4087 2.78513 -46.4087 10.1722 GPRESSAVG: 44813500 27.5232 -74.1659 4.94256 -77.0381 -20.3464 -45.9623 3.45212 -46.4551 11.3666 TIMING: 44813500 CPU: 19912.8, 0.00838739/step Wall: 19912.8, 0.00838739/step, 12.0837 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44813500 1898.8893 10305.4631 6886.1572 84.1933 -67693.7661 -623.2437 0.0000 0.0000 21795.4115 -27346.8954 308.0495 -49142.3069 -27184.6572 309.3319 155.2475 162.1122 311499.2894 5.4135 6.1812 PRESSURE: 44814000 -258.716 -251.698 -71.4715 -251.698 -134.017 191.942 -71.4715 191.942 -251.605 GPRESSURE: 44814000 -232.2 -150.083 -122.949 -252.8 -117.54 138.902 -108.635 -25.0252 -243.137 PRESSAVG: 44814000 8.39577 -61.7812 -50.7977 -61.7812 24.4312 -32.6823 -50.7977 -32.6823 -41.4458 GPRESSAVG: 44814000 9.88175 -60.5157 -51.0648 -59.0008 24.3739 -34.1945 -53.8707 -31.9414 -42.6027 TIMING: 44814000 CPU: 19917, 0.00842287/step Wall: 19917, 0.00842287/step, 12.1336 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44814000 1918.4411 10248.5407 6946.4677 86.9299 -67640.6633 -696.9943 0.0000 0.0000 21900.3555 -27236.9227 309.5328 -49137.2782 -27067.9036 308.9674 -214.7791 -197.6258 311939.7035 -2.8730 -2.7823 LDB: ============= START OF LOAD BALANCING ============== 19921.5 LDB: ============== END OF LOAD BALANCING =============== 19921.5 LDB: =============== DONE WITH MIGRATION ================ 19921.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19921.8 LDB: Largest compute 140 load 0.045005 is 15.0% of average load 0.299330 LDB: Average compute 0.010209 is 3.4% of average load 0.299330 LDB: TIME 19921.8 LOAD: AVG 0.29933 MAX 0.318743 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19921.8 LOAD: AVG 0.29933 MAX 0.318743 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19921.8 LOAD: AVG 0.29933 MAX 0.315457 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19921.8 LDB: =============== DONE WITH MIGRATION ================ 19921.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44814500 -410.752 349.481 307.202 349.481 103.253 237.512 307.202 237.512 304.921 GPRESSURE: 44814500 -349.572 204.53 326.251 359.703 132.094 269.599 277.831 -43.4715 290.389 PRESSAVG: 44814500 13.3196 2.07076 -14.4611 2.07076 -48.7211 -0.350488 -14.4611 -0.350488 8.8304 GPRESSAVG: 44814500 10.7551 2.99979 -14.8402 3.06001 -47.9305 0.324878 -14.8103 -0.547432 8.62947 TIMING: 44814500 CPU: 19921.2, 0.00843733/step Wall: 19921.2, 0.00843733/step, 12.1533 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44814500 1901.4992 10279.0918 6892.1832 83.7689 -67953.4008 -532.0618 0.0000 0.0000 21981.3891 -27347.5303 310.6781 -49328.9195 -27172.8854 310.8303 -0.8590 24.3032 311482.5661 -8.8570 -9.5153 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: 44815000 159.593 -244.983 -95.8413 -244.983 -321.745 -83.2329 -95.8413 -83.2329 -230.762 GPRESSURE: 44815000 43.9691 -257.051 6.66793 -194.593 -195.698 -25.4055 -164.051 -249.232 -196.042 PRESSAVG: 44815000 -11.8539 16.0911 14.3444 16.0911 30.2455 -17.4141 14.3444 -17.4141 -5.88502 GPRESSAVG: 44815000 -9.83269 17.7834 14.9543 13.219 30.5431 -16.3371 13.4001 -16.2495 -6.33542 TIMING: 44815000 CPU: 19925.4, 0.00850536/step Wall: 19925.4, 0.00850536/step, 12.2501 hours remaining, 3868.847656 MB of memory 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 1859.5328 10279.5284 6892.7698 97.7822 -68141.1890 -533.9931 0.0000 0.0000 21740.9184 -27804.6504 307.2794 -49545.5688 -27630.1999 308.3332 -130.9713 -115.9234 311515.8806 4.1689 4.7917 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44815000 PRESSURE: 44815500 25.7742 -153.015 -82.3822 -153.015 230.77 -333.748 -82.3822 -333.748 158.342 GPRESSURE: 44815500 66.2858 -189.912 -109.667 -272.263 152.044 -278.393 49.5671 -472.049 244.251 PRESSAVG: 44815500 40.6486 -15.7686 15.8602 -15.7686 -10.0911 -2.37878 15.8602 -2.37878 39.6267 GPRESSAVG: 44815500 41.1551 -15.552 15.839 -16.4397 -9.84453 -1.81905 16.6501 -3.44364 39.8943 TIMING: 44815500 CPU: 19929.6, 0.00839985/step Wall: 19929.6, 0.00839985/step, 12.097 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44815500 1829.6258 10322.9415 6857.0178 95.0798 -68238.6247 -427.8741 0.0000 0.0000 21804.4707 -27757.3631 308.1776 -49561.8338 -27586.2366 307.0765 138.2954 154.1935 310716.5807 23.3947 23.7350 LDB: ============= START OF LOAD BALANCING ============== 19935 LDB: ============== END OF LOAD BALANCING =============== 19935 LDB: =============== DONE WITH MIGRATION ================ 19935 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19935.4 LDB: Largest compute 140 load 0.043646 is 14.5% of average load 0.300508 LDB: Average compute 0.010256 is 3.4% of average load 0.300508 LDB: TIME 19935.4 LOAD: AVG 0.300508 MAX 0.329195 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19935.4 LOAD: AVG 0.300508 MAX 0.329195 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19935.4 LOAD: AVG 0.300508 MAX 0.316743 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19935.4 LDB: =============== DONE WITH MIGRATION ================ 19935.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44816000 210.852 -105.453 -131.985 -105.453 109.455 83.2763 -131.985 83.2763 -115.052 GPRESSURE: 44816000 364.658 -26.797 -179.258 66.0716 156.064 116.08 7.15653 34.1852 -225.745 PRESSAVG: 44816000 18.1508 0.17101 37.2209 0.17101 28.5376 -0.02121 37.2209 -0.0212099 15.5944 GPRESSAVG: 44816000 17.8273 -1.73856 37.3077 1.68759 29.2581 -1.08886 37.2034 -0.463728 17.0448 TIMING: 44816000 CPU: 19933.9, 0.00853839/step Wall: 19933.9, 0.00853839/step, 12.2953 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44816000 1845.6461 10295.8693 6906.7219 73.1913 -67578.6210 -612.6167 0.0000 0.0000 21824.5134 -27245.2956 308.4609 -49069.8091 -27069.7541 308.2179 68.4184 98.3259 310749.0166 20.7609 21.3767 PRESSURE: 44816500 -372.61 -116.922 -23.6643 -116.922 184.135 -80.4721 -23.6643 -80.4721 -129.351 GPRESSURE: 44816500 -254.939 -176.132 -33.4804 -272.73 63.2935 -12.9846 0.071834 -158.143 -154.777 PRESSAVG: 44816500 -75.9438 40.6767 -46.852 40.6767 33.7759 -13.4166 -46.852 -13.4166 9.28038 GPRESSAVG: 44816500 -76.7186 41.2337 -44.7672 38.4937 32.1831 -10.3013 -46.7513 -13.5413 7.93646 TIMING: 44816500 CPU: 19938.1, 0.00845877/step Wall: 19938.1, 0.00845877/step, 12.1794 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44816500 1846.3174 10364.7766 6850.3302 100.5718 -67699.4926 -681.6905 0.0000 0.0000 22003.9503 -27215.2367 310.9970 -49219.1870 -27042.4208 309.8850 -105.9419 -115.4741 310847.0839 -10.9625 -12.1997 PRESSURE: 44817000 -126.461 29.301 -45.9643 29.301 392.322 322.549 -45.9643 322.549 -124.482 GPRESSURE: 44817000 -54.6004 17.6618 -76.5783 -66.3262 419.411 317.929 -71.6107 203.877 -188.632 PRESSAVG: 44817000 -79.5316 -14.4963 50.2183 -14.4963 28.9994 -26.8128 50.2183 -26.8128 6.74947 GPRESSAVG: 44817000 -78.7234 -16.0455 50.8398 -12.1182 27.1212 -27.5423 51.8916 -27.9168 7.70192 TIMING: 44817000 CPU: 19942.4, 0.00844043/step Wall: 19942.4, 0.00844043/step, 12.1519 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44817000 1835.0715 10288.2221 6887.9297 97.6803 -68146.5376 -430.9354 0.0000 0.0000 21937.0422 -27531.5273 310.0513 -49468.5695 -27360.6827 309.5000 47.1262 58.7261 310640.4150 -14.5943 -14.6334 PRESSURE: 44817500 -99.7202 219.548 -96.4792 219.548 112.055 129.565 -96.4792 129.565 8.74542 GPRESSURE: 44817500 3.77732 -51.9228 -87.1693 326.227 86.5278 270.9 -190.74 211.694 -16.3153 PRESSAVG: 44817500 12.751 -36.0392 14.8688 -36.0392 52.7928 4.95025 14.8688 4.95025 36.4458 GPRESSAVG: 44817500 11.925 -35.2781 14.1254 -35.9814 55.5407 4.63523 15.6698 5.02109 36.1293 TIMING: 44817500 CPU: 19946.6, 0.00841615/step Wall: 19946.6, 0.00841615/step, 12.1157 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44817500 1883.0488 10218.6549 6884.6315 84.1992 -68117.2969 -584.4694 0.0000 0.0000 21917.6662 -27713.5657 309.7775 -49631.2319 -27542.1260 308.3393 7.0267 24.6633 310972.8468 33.9965 34.5317 LDB: ============= START OF LOAD BALANCING ============== 19948.5 LDB: ============== END OF LOAD BALANCING =============== 19948.5 LDB: =============== DONE WITH MIGRATION ================ 19948.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19948.9 LDB: Largest compute 87 load 0.044533 is 14.9% of average load 0.299816 LDB: Average compute 0.010233 is 3.4% of average load 0.299816 LDB: TIME 19948.9 LOAD: AVG 0.299816 MAX 0.328787 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19948.9 LOAD: AVG 0.299816 MAX 0.328787 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19948.9 LOAD: AVG 0.299816 MAX 0.316215 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19948.9 LDB: =============== DONE WITH MIGRATION ================ 19948.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44818000 227.69 -170.811 -309.996 -170.811 75.2194 163.497 -309.996 163.497 -367.325 GPRESSURE: 44818000 335.352 -54.7876 -216.629 -246.34 11.3285 223.205 -234.948 -54.9251 -342.175 PRESSAVG: 44818000 -8.07193 -57.1671 32.2131 -57.1671 -56.6928 38.2432 32.2131 38.2432 21.5643 GPRESSAVG: 44818000 -6.68769 -57.5983 32.1241 -56.0496 -58.0367 36.7783 32.9237 38.3522 20.4383 TIMING: 44818000 CPU: 19950.8, 0.00845577/step Wall: 19950.8, 0.00845577/step, 12.1716 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44818000 1854.1355 10349.3748 6880.0888 80.4613 -68045.6948 -531.1309 0.0000 0.0000 21844.8061 -27567.9592 308.7477 -49412.7653 -27398.4381 309.1665 -21.4718 1.5017 311483.3151 -14.4002 -14.7621 PRESSURE: 44818500 -90.4278 -136.024 26.0645 -136.024 318.274 -57.7826 26.0645 -57.7826 118.004 GPRESSURE: 44818500 -87.6114 -101.129 122.983 -117.479 415.317 82.5585 5.40182 96.3504 144.381 PRESSAVG: 44818500 13.2237 -16.0919 41.0714 -16.0919 -116.08 -14.6226 41.0714 -14.6226 4.3522 GPRESSAVG: 44818500 12.8953 -15.4174 41.5782 -13.7228 -113.899 -12.3744 39.7759 -14.3148 3.67331 TIMING: 44818500 CPU: 19955, 0.00850326/step Wall: 19955, 0.00850326/step, 12.2388 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44818500 1825.8494 10364.8747 6834.6890 75.5644 -67788.9460 -734.9961 0.0000 0.0000 21911.3216 -27511.6431 309.6878 -49422.9647 -27341.9661 308.9725 115.2835 157.3621 311177.6250 -32.8346 -32.4433 PRESSURE: 44819000 457.897 17.0192 -261.045 17.0192 377.665 19.3228 -261.045 19.3228 4.42944 GPRESSURE: 44819000 322.319 -7.87667 -274.4 -23.5611 430.019 107.947 -133.702 -49.7925 40.9703 PRESSAVG: 44819000 23.7349 89.9898 -11.126 89.9898 -53.7207 -4.01691 -11.126 -4.01691 -33.9495 GPRESSAVG: 44819000 24.1349 90.6731 -12.6466 87.5065 -53.7923 -4.1953 -10.3654 -4.65949 -33.3745 TIMING: 44819000 CPU: 19959.3, 0.00850648/step Wall: 19959.3, 0.00850648/step, 12.2422 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44819000 1861.1713 10371.5220 6868.7194 66.0335 -68143.9901 -334.4025 0.0000 0.0000 21839.0721 -27471.8744 308.6666 -49310.9464 -27304.9370 308.8510 279.9970 264.4363 311736.9147 -21.3118 -21.0107 LDB: ============= START OF LOAD BALANCING ============== 19962.1 LDB: ============== END OF LOAD BALANCING =============== 19962.1 LDB: =============== DONE WITH MIGRATION ================ 19962.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19962.5 LDB: Largest compute 140 load 0.049539 is 16.5% of average load 0.299592 LDB: Average compute 0.010273 is 3.4% of average load 0.299592 LDB: TIME 19962.5 LOAD: AVG 0.299592 MAX 0.322746 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19962.5 LOAD: AVG 0.299592 MAX 0.322746 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19962.5 LOAD: AVG 0.299592 MAX 0.315863 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19962.5 LDB: =============== DONE WITH MIGRATION ================ 19962.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44819500 652.13 -126.314 186.832 -126.314 484.173 -124.384 186.832 -124.384 154.818 GPRESSURE: 44819500 846.503 -164.338 278.704 -187.502 455.789 -236.077 109.116 -10.4023 74.2258 PRESSAVG: 44819500 66.4435 -4.80036 22.6183 -4.80036 -59.7619 12.9158 22.6183 12.9158 3.02008 GPRESSAVG: 44819500 69.0154 -5.69016 23.4282 -5.26574 -60.9267 12.8382 22.4493 12.0516 3.79606 TIMING: 44819500 CPU: 19963.5, 0.00848181/step Wall: 19963.5, 0.00848181/step, 12.2056 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44819500 1849.8739 10448.1955 6920.9186 82.6166 -67987.8460 -453.5952 0.0000 0.0000 21888.7897 -27251.0468 309.3693 -49139.8365 -27085.5740 310.2313 430.3740 458.8392 310241.6021 3.2339 3.9616 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: 44820000 -373.757 89.301 -261.46 89.301 -104.931 92.418 -261.46 92.418 576.601 GPRESSURE: 44820000 -284.23 12.0785 -201.234 101.041 -130.598 47.424 -318.45 182.063 581.008 PRESSAVG: 44820000 67.9684 -35.6888 54.8056 -35.6888 -17.0611 -2.80048 54.8056 -2.80048 33.8827 GPRESSAVG: 44820000 67.1628 -34.2254 54.5477 -36.3045 -16.7494 -2.54891 55.4062 -1.97126 31.9903 TIMING: 44820000 CPU: 19967.8, 0.00850563/step Wall: 19967.8, 0.00850563/step, 12.2387 hours remaining, 3868.847656 MB of memory 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 1884.2507 10316.8820 6906.8113 85.3837 -67851.2084 -556.4852 0.0000 0.0000 21813.1784 -27401.1876 308.3007 -49214.3659 -27235.1253 309.9277 32.6379 55.3935 311502.9508 28.2633 27.4679 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44820000 PRESSURE: 44820500 62.0195 141.481 121.671 141.481 -774.606 -47.6992 121.671 -47.6992 260.958 GPRESSURE: 44820500 -16.2236 -2.03348 113.277 180.031 -650.945 -47.4892 201.686 -222.503 236.33 PRESSAVG: 44820500 15.6733 -4.13241 88.8814 -4.13241 -17.1399 -23.6579 88.8814 -23.6579 -13.4712 GPRESSAVG: 44820500 14.1732 -7.05986 87.5464 -4.47802 -17.0698 -22.9512 90.0976 -23.3029 -12.1945 TIMING: 44820500 CPU: 19972, 0.00849093/step Wall: 19972, 0.00849092/step, 12.2163 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44820500 1859.7026 10339.0505 6915.1577 78.9543 -68049.4229 -539.7342 0.0000 0.0000 21946.4023 -27449.8897 310.1836 -49396.2920 -27279.9156 309.6973 -150.5428 -143.6127 311658.4090 -4.9793 -5.0304 LDB: ============= START OF LOAD BALANCING ============== 19975.7 LDB: ============== END OF LOAD BALANCING =============== 19975.7 LDB: =============== DONE WITH MIGRATION ================ 19975.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19976.1 LDB: Largest compute 128 load 0.041098 is 13.7% of average load 0.299607 LDB: Average compute 0.010260 is 3.4% of average load 0.299607 LDB: TIME 19976.1 LOAD: AVG 0.299607 MAX 0.326322 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19976.1 LOAD: AVG 0.299607 MAX 0.326322 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19976.1 LOAD: AVG 0.299607 MAX 0.316035 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19976.1 LDB: =============== DONE WITH MIGRATION ================ 19976.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44821000 397.484 76.1146 -132.031 76.1146 -179.722 -12.5715 -132.031 -12.5715 150.972 GPRESSURE: 44821000 466.118 61.4361 -15.6471 1.18315 -114.249 -28.5979 -175.255 38.4798 47.4611 PRESSAVG: 44821000 25.0889 49.1079 28.9779 49.1079 -30.1214 -2.34474 28.9779 -2.34474 -1.96922 GPRESSAVG: 44821000 25.2978 51.4391 29.4072 49.4301 -31.3878 -3.18752 26.9242 -0.301975 -1.53208 TIMING: 44821000 CPU: 19976.3, 0.00849146/step Wall: 19976.3, 0.00849146/step, 12.2159 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44821000 1854.3818 10294.0877 6874.7894 79.7224 -67599.5835 -612.6050 0.0000 0.0000 21982.1835 -27127.0238 310.6893 -49109.2072 -26960.0236 310.4411 122.9114 133.1102 312140.8236 -2.3339 -2.5407 PRESSURE: 44821500 389.422 289.751 -406.454 289.751 59.5546 135.579 -406.454 135.579 420.943 GPRESSURE: 44821500 466.2 110.387 -543.217 200.762 158.563 99.2002 -433.052 -10.6941 283.059 PRESSAVG: 44821500 88.922 26.6316 -29.3423 26.6316 -51.0301 22.4473 -29.3423 22.4473 -14.993 GPRESSAVG: 44821500 87.4974 26.0772 -28.9642 27.804 -52.8102 22.4666 -31.2972 22.3113 -13.1436 TIMING: 44821500 CPU: 19980.5, 0.00842306/step Wall: 19980.5, 0.00842306/step, 12.1163 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44821500 1893.9244 10191.1968 6879.5425 83.1184 -67448.8391 -616.5266 0.0000 0.0000 21966.7159 -27050.8676 310.4707 -49017.5835 -26878.1671 311.1213 289.9732 302.6070 311924.6742 7.6330 7.1812 PRESSURE: 44822000 115.811 245.138 -20.258 245.138 415.165 -257.138 -20.258 -257.138 -205.707 GPRESSURE: 44822000 122.178 76.1649 -20.7988 -56.6159 290.51 -368.564 -72.2993 -162.65 -51.6715 PRESSAVG: 44822000 58.3305 33.1204 -26.4488 33.1204 3.03647 34.1359 -26.4488 34.1359 3.43939 GPRESSAVG: 44822000 58.6718 31.1338 -25.212 34.7627 3.01768 33.8244 -26.3232 35.8158 1.72529 TIMING: 44822000 CPU: 19984.7, 0.00845164/step Wall: 19984.7, 0.00845164/step, 12.1563 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44822000 1893.2706 10328.3189 6907.3770 84.5914 -67518.7790 -518.1648 0.0000 0.0000 21855.3762 -26968.0098 308.8971 -48823.3859 -26794.0048 311.5430 108.4233 120.3389 310998.7163 21.6021 21.1382 LDB: ============= START OF LOAD BALANCING ============== 19989.2 LDB: ============== END OF LOAD BALANCING =============== 19989.2 LDB: =============== DONE WITH MIGRATION ================ 19989.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19989.6 LDB: Largest compute 140 load 0.045076 is 15.0% of average load 0.300189 LDB: Average compute 0.010214 is 3.4% of average load 0.300189 LDB: TIME 19989.6 LOAD: AVG 0.300189 MAX 0.325973 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 19989.6 LOAD: AVG 0.300189 MAX 0.325973 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 19989.6 LOAD: AVG 0.300189 MAX 0.316517 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 19989.6 LDB: =============== DONE WITH MIGRATION ================ 19989.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44822500 454.231 94.9024 516.435 94.9024 240.267 145.262 516.435 145.262 -118.328 GPRESSURE: 44822500 456.635 26.9287 451.748 239.579 171.149 111.559 434.148 0.0570259 15.4852 PRESSAVG: 44822500 27.3095 1.75045 52.6106 1.75045 71.6739 -10.5893 52.6106 -10.5893 14.7015 GPRESSAVG: 44822500 25.667 2.55338 51.4703 3.38214 72.1682 -10.9086 52.5849 -13.4133 15.234 TIMING: 44822500 CPU: 19989, 0.00847493/step Wall: 19989, 0.00847493/step, 12.1886 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44822500 1894.0584 10348.6202 6884.4608 85.1635 -67944.4424 -359.5458 0.0000 0.0000 21954.1657 -27137.5195 310.2933 -49091.6852 -26962.9550 310.8007 192.0570 214.4230 310556.6472 37.8950 37.6898 PRESSURE: 44823000 613.254 -209.141 -27.4435 -209.141 561.901 -283.354 -27.4435 -283.354 211.282 GPRESSURE: 44823000 684.213 -171.53 -12.9384 -214.342 424.94 -352.69 80.813 -69.4211 349.447 PRESSAVG: 44823000 27.3677 -11.2881 27.1883 -11.2881 -37.7128 52.5796 27.1883 52.5796 23.4113 GPRESSAVG: 44823000 28.2841 -10.5539 25.844 -10.203 -37.1895 52.2189 27.156 54.5902 23.052 TIMING: 44823000 CPU: 19993.2, 0.00844124/step Wall: 19993.2, 0.00844124/step, 12.139 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44823000 1832.0890 10415.1761 6954.1417 85.4528 -67803.6973 -439.1410 0.0000 0.0000 21929.8972 -27026.0815 309.9503 -48955.9787 -26861.1027 311.7191 462.1457 486.2003 311786.6043 4.3554 4.7155 PRESSURE: 44823500 426.082 -36.1838 31.9698 -36.1838 369.459 290.087 31.9698 290.087 -522.297 GPRESSURE: 44823500 505.315 265.605 -45.6091 -113.065 329.928 441.626 41.7685 227.601 -513.793 PRESSAVG: 44823500 -25.2558 -23.1328 19.4952 -23.1328 27.372 37.2444 19.4952 37.2444 -14.1969 GPRESSAVG: 44823500 -25.9214 -20.8798 19.7912 -22.35 27.0154 34.5113 17.3752 35.239 -12.8047 TIMING: 44823500 CPU: 19997.4, 0.00849845/step Wall: 19997.4, 0.00849845/step, 12.2201 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44823500 1892.7595 10431.1347 6915.3742 76.7171 -67871.2020 -428.0350 0.0000 0.0000 21963.1097 -27020.1418 310.4197 -48983.2515 -26848.0648 311.9800 91.0814 107.1499 311169.3254 -4.0269 -3.9036 LDB: ============= START OF LOAD BALANCING ============== 20002.8 LDB: ============== END OF LOAD BALANCING =============== 20002.8 LDB: =============== DONE WITH MIGRATION ================ 20002.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20003.1 LDB: Largest compute 140 load 0.044787 is 14.9% of average load 0.299905 LDB: Average compute 0.010224 is 3.4% of average load 0.299905 LDB: TIME 20003.1 LOAD: AVG 0.299905 MAX 0.327953 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20003.1 LOAD: AVG 0.299905 MAX 0.327953 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20003.1 LOAD: AVG 0.299905 MAX 0.316278 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20003.1 LDB: =============== DONE WITH MIGRATION ================ 20003.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44824000 -244.514 -177.037 -107.492 -177.037 -469.368 -63.7572 -107.492 -63.7572 -718.751 GPRESSURE: 44824000 -260.811 14.4338 -145.838 -89.4635 -518.549 82.3922 -291.284 30.4781 -575.038 PRESSAVG: 44824000 54.8304 -43.2644 -63.6593 -43.2644 -54.4762 35.3445 -63.6593 35.3445 5.33806 GPRESSAVG: 44824000 54.1202 -42.6196 -63.8067 -46.0806 -52.967 37.0471 -63.1816 35.8018 3.91038 TIMING: 44824000 CPU: 20001.7, 0.00849695/step Wall: 20001.7, 0.00849695/step, 12.2167 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44824000 1885.9666 10393.8504 6964.9218 90.5792 -67926.1754 -556.4182 0.0000 0.0000 21916.8274 -27230.4483 309.7656 -49147.2757 -27067.7187 310.7166 -477.5442 -451.4658 312797.2481 1.8974 1.6879 PRESSURE: 44824500 287.555 -181.61 254.429 -181.61 704.702 740.815 254.429 740.815 117.127 GPRESSURE: 44824500 535.189 -208.873 336.548 62.5081 549.817 704.719 264.452 562.995 65.5622 PRESSAVG: 44824500 -11.8662 -7.11811 34.5741 -7.11811 -34.3522 78.8466 34.5741 78.8466 -16.4601 GPRESSAVG: 44824500 -13.4593 -7.14007 35.7739 -6.14768 -36.6169 78.7365 36.4152 79.4392 -16.6195 TIMING: 44824500 CPU: 20005.9, 0.00841258/step Wall: 20005.9, 0.00841258/step, 12.0942 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44824500 1882.9186 10283.0956 6968.5526 92.6120 -67663.4460 -674.3168 0.0000 0.0000 21974.6048 -27135.9792 310.5822 -49110.5840 -26957.4364 310.3121 369.7949 383.5226 312028.4691 -20.8928 -22.2319 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: 44825000 195.908 138.022 454.949 138.022 170.334 146.265 454.949 146.265 -564.924 GPRESSURE: 44825000 357.897 207.305 402.713 172.457 35.383 166.863 375.163 415.867 -555.752 PRESSAVG: 44825000 -91.4542 -40.1256 87.4917 -40.1256 1.94064 53.908 87.4917 53.908 -11.4848 GPRESSAVG: 44825000 -90.8638 -40.8485 86.1521 -39.1913 1.53134 52.7858 86.9554 53.1151 -11.071 TIMING: 44825000 CPU: 20010.3, 0.00889784/step Wall: 20010.3, 0.00889784/step, 12.7906 hours remaining, 3868.847656 MB of memory 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 1905.4601 10437.7582 6892.0595 95.5695 -67811.2645 -534.9724 0.0000 0.0000 21848.1659 -27167.2237 308.7952 -49015.3896 -26996.6530 310.0321 -66.2274 -54.1572 310621.5729 -33.6661 -33.4678 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44825000 PRESSURE: 44825500 -293.64 226.413 -21.1306 226.413 -396.672 444.747 -21.1306 444.747 -126.748 GPRESSURE: 44825500 -210.519 286.94 37.2104 199.341 -327.107 380.389 -164.976 504.988 -228.711 PRESSAVG: 44825500 -50.315 -3.64208 22.3115 -3.64208 37.3794 81.7031 22.3115 81.7031 9.96854 GPRESSAVG: 44825500 -48.076 -3.14529 21.6601 -3.72176 34.9338 82.1297 24.0287 82.0395 10.6377 TIMING: 44825500 CPU: 20014.6, 0.00848726/step Wall: 20014.6, 0.00848726/step, 12.1993 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44825500 1856.9790 10265.0270 6872.1203 90.9782 -67828.4338 -728.0797 0.0000 0.0000 21930.7457 -27540.6634 309.9623 -49471.4091 -27372.2047 309.5790 -272.3536 -255.4456 310633.0587 -0.9890 -0.8348 LDB: ============= START OF LOAD BALANCING ============== 20016.5 LDB: ============== END OF LOAD BALANCING =============== 20016.5 LDB: =============== DONE WITH MIGRATION ================ 20016.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20016.9 LDB: Largest compute 1378 load 0.042378 is 14.1% of average load 0.299537 LDB: Average compute 0.010269 is 3.4% of average load 0.299537 LDB: TIME 20016.9 LOAD: AVG 0.299537 MAX 0.323227 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20016.9 LOAD: AVG 0.299537 MAX 0.323227 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20016.9 LOAD: AVG 0.299537 MAX 0.315572 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20016.9 LDB: =============== DONE WITH MIGRATION ================ 20016.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44826000 12.3463 67.9905 -188.188 67.9905 -176.549 -7.89355 -188.188 -7.89355 -381.338 GPRESSURE: 44826000 26.9748 35.0368 -226.508 100.187 -115.504 115.312 -9.43436 14.3736 -399.682 PRESSAVG: 44826000 25.5145 7.45085 -7.05044 7.45085 -23.1341 -10.7876 -7.05044 -10.7876 25.0871 GPRESSAVG: 44826000 24.2906 6.12135 -5.106 9.26309 -21.6059 -11.528 -8.06062 -9.66397 25.5425 TIMING: 44826000 CPU: 20018.8, 0.00842967/step Wall: 20018.8, 0.00842967/step, 12.1153 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44826000 1823.3281 10157.5958 6911.7829 83.5092 -67578.2248 -688.1056 0.0000 0.0000 22037.6495 -27252.4649 311.4733 -49290.1145 -27065.6192 308.8804 -181.8468 -162.7372 312811.3940 9.1558 9.4091 PRESSURE: 44826500 303.02 -134.14 -55.5381 -134.14 127.489 -3.32707 -55.5381 -3.32707 144.217 GPRESSURE: 44826500 328.929 -262.736 -19.8234 31.6185 237.568 23.7272 38.6193 123.771 78.3092 PRESSAVG: 44826500 55.0909 6.10661 12.1784 6.10661 20.7258 6.46059 12.1784 6.46059 1.57315 GPRESSAVG: 44826500 55.6039 6.34972 14.8076 5.70048 22.4002 5.40732 10.7519 6.49359 1.61966 TIMING: 44826500 CPU: 20023, 0.0084126/step Wall: 20023, 0.0084126/step, 12.0896 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44826500 1868.7357 10366.3641 6940.2970 82.5118 -67847.8293 -588.7133 0.0000 0.0000 22030.0474 -27148.5867 311.3658 -49178.6341 -26985.1814 310.1443 191.5754 214.9353 310101.0336 25.7966 26.5413 PRESSURE: 44827000 504.214 100.325 -504.59 100.325 314.906 240.041 -504.59 240.041 563.118 GPRESSURE: 44827000 679.753 265.792 -455.738 252.144 249.322 263.881 -421.867 301.129 552.132 PRESSAVG: 44827000 -5.47158 71.1981 -2.38304 71.1981 12.971 -27.5267 -2.38304 -27.5267 -11.1969 GPRESSAVG: 44827000 -5.73875 72.3016 -2.43225 68.8355 12.801 -26.7428 -2.752 -28.7546 -11.5524 TIMING: 44827000 CPU: 20027.2, 0.00848025/step Wall: 20027.2, 0.00848025/step, 12.1856 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44827000 1836.4631 10414.8967 6962.9960 85.7404 -67896.5370 -438.5450 0.0000 0.0000 21879.4059 -27155.5800 309.2367 -49034.9859 -26973.1306 311.3889 460.7461 493.7358 310504.3216 -1.2325 -1.4967 LDB: ============= START OF LOAD BALANCING ============== 20030.1 LDB: ============== END OF LOAD BALANCING =============== 20030.1 LDB: =============== DONE WITH MIGRATION ================ 20030.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20030.4 LDB: Largest compute 2961 load 0.044314 is 14.7% of average load 0.301268 LDB: Average compute 0.010278 is 3.4% of average load 0.301268 LDB: TIME 20030.4 LOAD: AVG 0.301268 MAX 0.330403 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20030.4 LOAD: AVG 0.301268 MAX 0.330403 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20030.4 LOAD: AVG 0.301268 MAX 0.317809 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20030.4 LDB: =============== DONE WITH MIGRATION ================ 20030.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44827500 50.3928 83.5722 -17.6364 83.5722 -368.198 -51.2843 -17.6364 -51.2843 816.902 GPRESSURE: 44827500 19.4161 62.931 47.1258 86.3344 -251.845 -4.93725 -53.6709 -26.7899 774.541 PRESSAVG: 44827500 75.7001 20.0914 -36.4108 20.0914 -58.9946 18.6341 -36.4108 18.6341 -23.62 GPRESSAVG: 44827500 75.4605 20.3845 -37.2455 20.102 -59.3205 18.2453 -36.9155 17.1977 -24.1678 TIMING: 44827500 CPU: 20031.5, 0.00851206/step Wall: 20031.5, 0.00851206/step, 12.2302 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44827500 1914.7259 10253.5260 6973.1150 82.6911 -67893.3996 -432.4481 0.0000 0.0000 21951.5097 -27150.2801 310.2558 -49101.7898 -26967.2274 311.0282 166.3655 180.7040 311132.2449 -2.3048 -2.6759 PRESSURE: 44828000 -319.857 -97.2306 -193.46 -97.2306 -206.358 -64.3579 -193.46 -64.3579 308.392 GPRESSURE: 44828000 -165.314 -54.2935 -139.627 -112.036 -142.987 -64.6392 255.176 22.1059 147.298 PRESSAVG: 44828000 30.8809 30.9245 -66.2587 30.9245 -43.7068 -30.1468 -66.2587 -30.1468 -31.7851 GPRESSAVG: 44828000 30.4531 30.8197 -64.1817 31.2495 -44.0341 -30.0644 -67.8491 -28.8792 -28.8316 TIMING: 44828000 CPU: 20035.7, 0.00840008/step Wall: 20035.7, 0.00840007/step, 12.0681 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44828000 1840.4592 10466.7536 6955.0302 76.4208 -67833.3504 -593.6428 0.0000 0.0000 21885.8141 -27202.5152 309.3273 -49088.3293 -27030.2606 309.9188 -72.6076 -53.6677 311386.6208 -14.8703 -14.1375 PRESSURE: 44828500 151.902 -423.424 -523.766 -423.424 -237.051 407.327 -523.766 407.327 98.1089 GPRESSURE: 44828500 111.116 -434.378 -573.296 -526.952 -179.351 532.122 -250.164 360.095 110.494 PRESSAVG: 44828500 10.4131 -27.6032 -51.1947 -27.6032 -91.5842 78.6315 -51.1947 78.6315 -3.7473 GPRESSAVG: 44828500 10.3075 -29.1558 -50.6727 -27.6936 -89.4967 77.9095 -51.5607 79.4601 -2.99651 TIMING: 44828500 CPU: 20039.9, 0.00848669/step Wall: 20039.9, 0.00848669/step, 12.1914 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44828500 1874.0595 10350.4991 6927.2257 84.8882 -67784.0085 -680.5323 0.0000 0.0000 21845.4298 -27382.4384 308.7565 -49227.8682 -27215.6484 309.9007 4.3202 14.0861 311683.3250 -28.3061 -27.3952 LDB: ============= START OF LOAD BALANCING ============== 20043.6 LDB: ============== END OF LOAD BALANCING =============== 20043.6 LDB: =============== DONE WITH MIGRATION ================ 20043.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20044 LDB: Largest compute 140 load 0.043311 is 14.4% of average load 0.299745 LDB: Average compute 0.010241 is 3.4% of average load 0.299745 LDB: TIME 20044 LOAD: AVG 0.299745 MAX 0.324998 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20044 LOAD: AVG 0.299745 MAX 0.324998 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20044 LOAD: AVG 0.299745 MAX 0.316175 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20044 LDB: =============== DONE WITH MIGRATION ================ 20044 Info: useSync: 1 useProxySync: 0 PRESSURE: 44829000 113.114 29.2967 -149.298 29.2967 196.915 74.2957 -149.298 74.2957 -271.587 GPRESSURE: 44829000 308.084 115.007 -277.136 23.6589 197.009 157.398 -170.84 115.474 -358.824 PRESSAVG: 44829000 34.2552 9.96764 -71.3749 9.96764 -7.6169 30.419 -71.3749 30.419 -35.7405 GPRESSAVG: 44829000 33.0559 10.7853 -71.6922 9.78175 -8.53313 29.9773 -69.7101 29.8036 -34.8259 TIMING: 44829000 CPU: 20044.2, 0.00848311/step Wall: 20044.2, 0.00848311/step, 12.185 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44829000 1832.9620 10226.5115 6944.2859 93.1501 -67603.2675 -858.0221 0.0000 0.0000 22048.5486 -27315.8313 311.6273 -49364.3799 -27129.6085 309.3912 12.8139 48.7565 312531.5931 -3.0341 -3.4344 PRESSURE: 44829500 60.3643 190.074 -85.2391 190.074 -871.097 -110.958 -85.2391 -110.958 -501.406 GPRESSURE: 44829500 -101.752 178.41 -75.374 252.935 -759.071 -120.959 -63.0076 -103.181 -414.743 PRESSAVG: 44829500 20.1117 35.6618 13.4246 35.6618 17.7643 38.6799 13.4246 38.6799 21.515 GPRESSAVG: 44829500 22.4892 34.649 14.3876 34.0323 16.3536 37.8344 12.5508 36.6303 21.6116 TIMING: 44829500 CPU: 20048.4, 0.00844668/step Wall: 20048.4, 0.00844668/step, 12.1315 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44829500 1882.7101 10433.4523 6915.7711 83.7910 -67757.5705 -794.2186 0.0000 0.0000 21816.0853 -27419.9792 308.3417 -49236.0646 -27243.1530 309.2963 -437.3796 -425.1889 311188.0840 19.7970 20.1515 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: 44830000 -163.496 -303.734 -619.873 -303.734 -249.355 147.97 -619.873 147.97 219.171 GPRESSURE: 44830000 -158.423 -490.576 -615.88 -186.013 -169.285 396.167 -433.09 257.409 179.258 PRESSAVG: 44830000 44.6993 -11.6814 -7.18478 -11.6814 -35.63 27.5987 -7.18478 27.5987 12.8925 GPRESSAVG: 44830000 44.0657 -11.8615 -5.70844 -13.644 -35.9177 28.6676 -6.88626 27.7632 11.9504 TIMING: 44830000 CPU: 20052.7, 0.00850051/step Wall: 20052.7, 0.00850051/step, 12.2077 hours remaining, 3868.847656 MB of memory 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 1837.7179 10358.1534 6888.9477 94.1781 -67724.6356 -578.7479 0.0000 0.0000 21938.1430 -27186.2434 310.0669 -49124.3863 -27006.7188 309.5250 -64.5601 -49.4835 311128.6383 7.3206 6.6994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44830000 LDB: ============= START OF LOAD BALANCING ============== 20057.2 LDB: ============== END OF LOAD BALANCING =============== 20057.2 LDB: =============== DONE WITH MIGRATION ================ 20057.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20057.5 LDB: Largest compute 1378 load 0.041539 is 13.9% of average load 0.299537 LDB: Average compute 0.010238 is 3.4% of average load 0.299537 LDB: TIME 20057.5 LOAD: AVG 0.299537 MAX 0.320911 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20057.5 LOAD: AVG 0.299537 MAX 0.320911 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20057.5 LOAD: AVG 0.299537 MAX 0.315407 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20057.5 LDB: =============== DONE WITH MIGRATION ================ 20057.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44830500 -137.605 267.166 -57.8191 267.166 297.084 503.919 -57.8191 503.919 -138.39 GPRESSURE: 44830500 -83.5176 355.349 -77.6734 125.418 359.563 494.452 -87.2377 601.928 -242.563 PRESSAVG: 44830500 45.3891 1.0809 -22.9907 1.0809 -28.0835 23.565 -22.9907 23.565 6.95309 GPRESSAVG: 44830500 47.5179 -0.243127 -22.3026 -0.247923 -25.8035 23.2308 -24.1643 22.9112 5.71902 TIMING: 44830500 CPU: 20056.9, 0.00848287/step Wall: 20056.9, 0.00848287/step, 12.1812 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44830500 1865.4652 10406.7120 6944.1275 88.7812 -67615.2261 -762.2616 0.0000 0.0000 22056.9925 -27015.4093 311.7466 -49072.4018 -26841.3939 311.0143 7.0299 11.1607 311566.8644 8.0862 9.1445 PRESSURE: 44831000 75.352 7.98132 -200.594 7.98132 -254.348 30.1024 -200.594 30.1024 35.3462 GPRESSURE: 44831000 121.519 26.8647 -28.3935 20.3643 -316.425 -166.675 -128.886 56.7379 26.6564 PRESSAVG: 44831000 27.5648 -48.5587 -18.0456 -48.5587 -27.8075 9.50547 -18.0456 9.50547 -2.05348 GPRESSAVG: 44831000 28.6315 -50.3754 -19.6337 -45.11 -29.5656 9.49287 -19.3926 9.48598 1.06104 TIMING: 44831000 CPU: 20061.1, 0.00842329/step Wall: 20061.1, 0.00842329/step, 12.0944 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44831000 1923.6829 10454.1044 6924.8535 86.4574 -67807.4704 -641.0126 0.0000 0.0000 22008.6069 -27050.7781 311.0628 -49059.3849 -26884.7031 311.8943 -47.8831 -56.0830 311382.0603 -0.7654 0.0423 PRESSURE: 44831500 -135.472 261.843 156.871 261.843 -283.207 -384.316 156.871 -384.316 -420.939 GPRESSURE: 44831500 -247.521 216.844 144.546 237.684 -223.713 -422.057 107.418 -83.2914 -294.006 PRESSAVG: 44831500 -10.9309 -5.93298 19.3949 -5.93298 22.8772 -40.2012 19.3949 -40.2012 11.5682 GPRESSAVG: 44831500 -10.5843 -5.7089 19.1819 -5.88732 23.7752 -41.1046 19.1337 -39.9642 10.3452 TIMING: 44831500 CPU: 20065.4, 0.00850239/step Wall: 20065.4, 0.00850239/step, 12.2068 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44831500 1849.1978 10199.7361 6878.4197 79.6218 -67654.5875 -657.1854 0.0000 0.0000 22041.2725 -27263.5249 311.5245 -49304.7975 -27087.6617 310.1929 -279.8725 -255.0803 311356.4812 7.8382 7.8454 LDB: ============= START OF LOAD BALANCING ============== 20070.7 LDB: ============== END OF LOAD BALANCING =============== 20070.7 LDB: =============== DONE WITH MIGRATION ================ 20070.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20071 LDB: Largest compute 2961 load 0.044245 is 14.9% of average load 0.297943 LDB: Average compute 0.010219 is 3.4% of average load 0.297943 LDB: TIME 20071 LOAD: AVG 0.297943 MAX 0.31975 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20071 LOAD: AVG 0.297943 MAX 0.31975 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20071 LOAD: AVG 0.297943 MAX 0.313846 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20071 LDB: =============== DONE WITH MIGRATION ================ 20071.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44832000 -157.752 60.4221 3.6832 60.4221 488.769 -202.825 3.6832 -202.825 -171.65 GPRESSURE: 44832000 8.08193 139.118 -45.5378 151.961 418.188 -226.609 23.3232 -155.369 -198.342 PRESSAVG: 44832000 30.5104 -34.1318 -8.8346 -34.1318 -34.5304 -2.40366 -8.8346 -2.40366 2.70735 GPRESSAVG: 44832000 28.8533 -30.9081 -8.5999 -36.6476 -33.4728 -2.82911 -8.16754 -2.02887 2.31329 TIMING: 44832000 CPU: 20069.6, 0.0084525/step Wall: 20069.6, 0.0084525/step, 12.134 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44832000 1869.7439 10388.0259 6931.4797 87.5117 -68332.6744 -359.0191 0.0000 0.0000 22175.4036 -27239.5286 313.4202 -49414.9322 -27076.0970 310.0112 53.1227 75.9759 310322.4626 -0.4375 -0.7687 PRESSURE: 44832500 -127.529 -40.7428 479.921 -40.7428 272.527 228.637 479.921 228.637 10.7099 GPRESSURE: 44832500 -180.239 123.731 289.737 -237.18 264.993 69.2949 212.084 89.316 89.5633 PRESSAVG: 44832500 6.07223 0.890767 18.6215 0.890767 -10.9855 10.118 18.6215 10.118 28.2255 GPRESSAVG: 44832500 6.80608 1.17919 19.5838 3.06205 -11.6099 8.83398 18.5302 9.90104 27.7796 TIMING: 44832500 CPU: 20073.8, 0.00842666/step Wall: 20073.8, 0.00842666/step, 12.0958 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44832500 1867.1589 10430.2044 6879.4972 80.4078 -68160.1113 -593.2133 0.0000 0.0000 22067.1237 -27428.9326 311.8898 -49496.0564 -27252.3541 310.4287 51.9027 58.1058 311205.8216 7.7707 7.6586 PRESSURE: 44833000 -79.2015 -131.241 -91.3424 -131.241 -496.323 -112.871 -91.3424 -112.871 386.282 GPRESSURE: 44833000 -249.693 -158.85 -198.885 -41.4724 -393.256 -31.5251 -201.197 -102.987 491.472 PRESSAVG: 44833000 7.24957 -51.7376 28.8653 -51.7376 38.5591 -48.968 28.8653 -48.968 4.03487 GPRESSAVG: 44833000 5.40731 -51.7882 29.4745 -50.752 38.6537 -49.368 28.8792 -49.0222 3.33084 TIMING: 44833000 CPU: 20078, 0.00848561/step Wall: 20078, 0.00848561/step, 12.1792 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44833000 1926.6812 10315.8317 6910.9721 74.7423 -67998.7656 -496.1885 0.0000 0.0000 21743.2701 -27523.4567 307.3126 -49266.7268 -27355.6991 309.1690 -63.0806 -50.4922 310130.2160 16.6145 15.7973 PRESSURE: 44833500 -493.141 -142.002 -241.638 -142.002 -674.862 -250.574 -241.638 -250.574 442.356 GPRESSURE: 44833500 -399.808 -114.954 -138.739 -172.74 -596.053 -264.679 -311.982 -175.341 288.307 PRESSAVG: 44833500 -78.1162 -38.4803 28.2649 -38.4803 79.6428 5.27578 28.2649 5.27578 8.9504 GPRESSAVG: 44833500 -77.8568 -37.6035 26.7047 -38.563 78.4321 4.6112 28.9809 6.42721 8.68305 TIMING: 44833500 CPU: 20082.3, 0.00846764/step Wall: 20082.3, 0.00846764/step, 12.1522 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44833500 1883.8626 10254.0754 6916.8821 78.8981 -68050.6433 -605.2733 0.0000 0.0000 22013.8053 -27508.3930 311.1363 -49522.1984 -27336.2590 308.3363 -241.8826 -235.8513 310467.8249 3.4923 3.0861 LDB: ============= START OF LOAD BALANCING ============== 20084.2 LDB: ============== END OF LOAD BALANCING =============== 20084.2 LDB: =============== DONE WITH MIGRATION ================ 20084.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20084.6 LDB: Largest compute 140 load 0.044006 is 14.7% of average load 0.299456 LDB: Average compute 0.010250 is 3.4% of average load 0.299456 LDB: TIME 20084.6 LOAD: AVG 0.299456 MAX 0.324641 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20084.6 LOAD: AVG 0.299456 MAX 0.324641 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20084.6 LOAD: AVG 0.299456 MAX 0.315577 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20084.6 LDB: =============== DONE WITH MIGRATION ================ 20084.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44834000 -105.712 130.82 -68.5049 130.82 -160.38 81.6605 -68.5049 81.6605 -655.541 GPRESSURE: 44834000 -124.071 -35.6775 -107.385 87.0397 -96.1078 203.104 -91.3257 163.252 -654.74 PRESSAVG: 44834000 -44.9309 -28.9387 -8.46517 -28.9387 19.8761 -38.2777 -8.46517 -38.2777 7.90608 GPRESSAVG: 44834000 -43.7425 -27.3047 -8.74573 -30.5127 19.6013 -37.9432 -10.5384 -39.1608 7.91741 TIMING: 44834000 CPU: 20086.5, 0.00847866/step Wall: 20086.5, 0.00847867/step, 12.1669 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44834000 1893.4928 10255.1311 6917.2769 72.7572 -68052.7941 -518.2338 0.0000 0.0000 22103.9076 -27328.4623 312.4097 -49432.3698 -27151.1014 309.5364 -307.2110 -291.6397 312253.4381 -5.7163 -5.4079 PRESSURE: 44834500 -255.416 -501.574 108.15 -501.574 60.5387 -144.426 108.15 -144.426 -218.335 GPRESSURE: 44834500 -253.076 -354.096 -79.3599 -486.283 66.9051 -125.78 85.8303 -23.6896 -169.131 PRESSAVG: 44834500 21.1551 -30.5462 2.50175 -30.5462 -9.55153 -9.81476 2.50175 -9.81476 -25.5222 GPRESSAVG: 44834500 22.0969 -31.5363 3.63221 -28.2073 -10.4353 -9.41699 5.7207 -8.9276 -27.3068 TIMING: 44834500 CPU: 20090.7, 0.00842897/step Wall: 20090.7, 0.00842896/step, 12.0944 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44834500 1870.7697 10321.2477 6909.1699 78.7482 -67928.9575 -514.3452 0.0000 0.0000 21829.0933 -27434.2739 308.5256 -49263.3672 -27270.7404 308.3470 -137.7374 -118.4339 310975.2530 -4.6396 -5.2151 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: 44835000 -412.46 -155.859 356.349 -155.859 267.987 -193.371 356.349 -193.371 447.002 GPRESSURE: 44835000 -451.124 -215.174 387.292 -88.2527 326.478 0.965676 437.794 53.3769 486.107 PRESSAVG: 44835000 -59.3798 -10.8288 -17.4299 -10.8288 -6.85213 20.2144 -17.4299 20.2144 1.19025 GPRESSAVG: 44835000 -60.096 -12.2105 -19.1106 -13.7191 -6.07878 20.1031 -15.6172 19.2136 -0.081167 TIMING: 44835000 CPU: 20095, 0.00848425/step Wall: 20095, 0.00848425/step, 12.1725 hours remaining, 3868.847656 MB of memory 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 1858.0922 10199.7161 6912.6140 79.5078 -67799.4815 -572.0665 0.0000 0.0000 21896.7991 -27424.8188 309.4825 -49321.6179 -27244.3211 308.2468 100.8432 120.4868 311720.0733 -21.6806 -22.0853 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44835000 LDB: ============= START OF LOAD BALANCING ============== 20097.8 LDB: ============== END OF LOAD BALANCING =============== 20097.8 LDB: =============== DONE WITH MIGRATION ================ 20097.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20098.1 LDB: Largest compute 140 load 0.042275 is 14.1% of average load 0.298835 LDB: Average compute 0.010215 is 3.4% of average load 0.298835 LDB: TIME 20098.1 LOAD: AVG 0.298835 MAX 0.322859 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20098.1 LOAD: AVG 0.298835 MAX 0.322859 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20098.1 LOAD: AVG 0.298835 MAX 0.315219 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20098.1 LDB: =============== DONE WITH MIGRATION ================ 20098.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44835500 589.603 -186.878 -73.2007 -186.878 8.85783 307.967 -73.2007 307.967 223.932 GPRESSURE: 44835500 602.747 -77.4182 -107.467 -138.902 -4.33965 337.508 -175.542 335.851 274.961 PRESSAVG: 44835500 -67.4187 -12.6292 30.2965 -12.6292 60.0065 -37.9953 30.2965 -37.9953 7.89497 GPRESSAVG: 44835500 -65.9807 -12.6244 33.076 -13.965 61.8552 -40.269 26.486 -37.6252 6.95605 TIMING: 44835500 CPU: 20099.2, 0.00842368/step Wall: 20099.2, 0.00842367/step, 12.0845 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44835500 1870.0533 10396.3094 6872.0682 83.7809 -68311.9065 -238.1190 0.0000 0.0000 22074.9010 -27252.9127 311.9998 -49327.8137 -27081.9027 309.8889 274.1308 291.1226 312020.5326 0.1609 0.9435 PRESSURE: 44836000 13.2412 -162.313 -438.217 -162.313 341.65 144.367 -438.217 144.367 277.504 GPRESSURE: 44836000 30.2725 -227.147 -351.805 -138.879 582.481 95.7209 -274.845 89.789 56.6072 PRESSAVG: 44836000 -7.07274 36.0382 -8.83407 36.0382 -55.3605 -30.3056 -8.83407 -30.3056 15.7017 GPRESSAVG: 44836000 -7.76069 34.2594 -10.4528 37.6776 -53.0211 -30.675 -7.4131 -28.5277 14.7727 TIMING: 44836000 CPU: 20103.4, 0.00840588/step Wall: 20103.4, 0.00840589/step, 12.0578 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44836000 1846.3319 10265.7853 6914.7354 85.8024 -67681.4831 -645.5240 0.0000 0.0000 22244.6855 -26969.6666 314.3994 -49214.3521 -26791.4236 310.4279 210.7982 223.1202 311218.9381 -15.5772 -15.3364 PRESSURE: 44836500 229.572 229.968 -303.167 229.968 263.043 346.787 -303.167 346.787 -449.757 GPRESSURE: 44836500 216.583 340.777 -118.155 41.1996 203.113 223.242 -290.804 119.839 -296.71 PRESSAVG: 44836500 -25.1896 43.4566 -31.7053 43.4566 -11.3066 -39.8564 -31.7053 -39.8564 37.5044 GPRESSAVG: 44836500 -24.5631 44.4266 -29.5419 43.6537 -11.5313 -41.5041 -33.767 -39.64 37.989 TIMING: 44836500 CPU: 20107.6, 0.00842359/step Wall: 20107.6, 0.00842359/step, 12.082 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44836500 1884.1120 10382.6174 6851.7390 82.7462 -67770.4826 -651.0067 0.0000 0.0000 21912.9231 -27307.3516 309.7104 -49220.2747 -27141.5254 310.7904 14.2859 40.9953 311412.8131 0.3361 0.6315 LDB: ============= START OF LOAD BALANCING ============== 20111.3 LDB: ============== END OF LOAD BALANCING =============== 20111.3 LDB: =============== DONE WITH MIGRATION ================ 20111.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20111.6 LDB: Largest compute 98 load 0.044369 is 14.7% of average load 0.301123 LDB: Average compute 0.010263 is 3.4% of average load 0.301123 LDB: TIME 20111.6 LOAD: AVG 0.301123 MAX 0.327914 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20111.6 LOAD: AVG 0.301123 MAX 0.327914 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20111.6 LOAD: AVG 0.301123 MAX 0.317644 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20111.6 LDB: =============== DONE WITH MIGRATION ================ 20111.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44837000 142.533 -246.711 -77.8352 -246.711 -407.873 101.447 -77.8352 101.447 -17.6964 GPRESSURE: 44837000 233.318 -94.8258 -162.727 -375.113 -320.858 32.7269 178.91 166.883 -118.12 PRESSAVG: 44837000 4.2805 30.2704 -43.4159 30.2704 -18.5849 -50.1298 -43.4159 -50.1298 22.068 GPRESSAVG: 44837000 4.78193 30.2084 -42.7511 29.7468 -18.8775 -48.5103 -42.5452 -49.6219 22.6126 TIMING: 44837000 CPU: 20111.8, 0.00842789/step Wall: 20111.8, 0.00842789/step, 12.087 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44837000 1885.0468 10353.9158 6900.1852 88.2549 -67802.4230 -653.8617 0.0000 0.0000 21952.7984 -27276.0836 310.2740 -49228.8821 -27094.1651 309.5342 -94.3455 -68.5535 311499.7457 2.5879 2.8390 PRESSURE: 44837500 400.43 -223.963 272.673 -223.963 62.7472 -184.253 272.673 -184.253 158.251 GPRESSURE: 44837500 514.002 -264.646 110.676 -64.8855 -27.0653 -91.9236 123.289 50.2367 242.091 PRESSAVG: 44837500 -22.6433 -27.9719 -31.0821 -27.9719 73.6596 5.02377 -31.0821 5.02377 -6.39682 GPRESSAVG: 44837500 -22.1615 -26.4678 -31.5037 -26.3464 74.3864 4.70562 -30.9307 4.16451 -6.94718 TIMING: 44837500 CPU: 20116, 0.00843742/step Wall: 20116, 0.00843742/step, 12.0995 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44837500 1908.1063 10403.8403 6831.6302 80.0531 -67670.7152 -710.6242 0.0000 0.0000 21944.9677 -27212.7419 310.1633 -49157.7095 -27046.4513 310.1848 207.1425 243.0095 310547.3838 14.8732 15.0926 PRESSURE: 44838000 160.168 -80.8765 23.1423 -80.8765 267.357 15.6782 23.1423 15.6782 378.914 GPRESSURE: 44838000 199.826 -259.185 127.864 -248.293 323.835 59.2003 76.9584 21.3473 367.261 PRESSAVG: 44838000 -65.7507 -10.6441 -21.0094 -10.6441 66.9092 15.3949 -21.0094 15.3949 -19.5868 GPRESSAVG: 44838000 -65.5991 -10.3593 -20.6259 -9.33713 67.695 16.3877 -22.7335 15.2205 -20.4815 TIMING: 44838000 CPU: 20120.3, 0.00851142/step Wall: 20120.3, 0.00851142/step, 12.2044 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44838000 1861.2893 10398.6699 6909.5904 87.3979 -67922.3282 -526.1777 0.0000 0.0000 21962.5748 -27228.9836 310.4122 -49191.5584 -27065.6705 310.4431 268.8129 296.9740 309920.2719 -6.1428 -6.1286 LDB: ============= START OF LOAD BALANCING ============== 20124.8 LDB: ============== END OF LOAD BALANCING =============== 20124.8 LDB: =============== DONE WITH MIGRATION ================ 20124.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20125.2 LDB: Largest compute 3258 load 0.043320 is 14.4% of average load 0.299949 LDB: Average compute 0.010258 is 3.4% of average load 0.299949 LDB: TIME 20125.2 LOAD: AVG 0.299949 MAX 0.326899 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20125.2 LOAD: AVG 0.299949 MAX 0.326899 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20125.2 LOAD: AVG 0.299949 MAX 0.316429 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20125.2 LDB: =============== DONE WITH MIGRATION ================ 20125.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44838500 -16.3455 -38.1395 -84.0464 -38.1395 -326.201 -313.916 -84.0464 -313.916 766.849 GPRESSURE: 44838500 -70.529 11.3023 -83.2971 -131.936 -270.88 -187.524 -55.4947 -265.156 815.993 PRESSAVG: 44838500 -5.51585 -63.9836 -2.95568 -63.9836 -55.1359 2.49083 -2.95568 2.49083 15.683 GPRESSAVG: 44838500 -5.7781 -65.1043 -3.19487 -64.5243 -55.907 2.02134 -3.61267 5.21002 15.4994 TIMING: 44838500 CPU: 20124.6, 0.00853837/step Wall: 20124.6, 0.00853837/step, 12.2419 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44838500 1850.9430 10333.9691 6904.1975 82.6793 -67671.8609 -757.2799 0.0000 0.0000 21893.6279 -27363.7240 309.4377 -49257.3518 -27189.8494 310.2255 141.4342 158.1947 311052.9573 -14.9896 -15.3952 PRESSURE: 44839000 631.705 211.034 -218.518 211.034 528.492 -202.4 -218.518 -202.4 201.743 GPRESSURE: 44839000 620.683 176.623 -224.833 63.0201 537.511 -258.819 -333.74 -190.468 256.559 PRESSAVG: 44839000 6.38856 -26.3374 -22.8026 -26.3374 -4.79412 -42.8613 -22.8026 -42.8613 0.24661 GPRESSAVG: 44839000 7.41688 -25.783 -22.4814 -24.5075 -5.37575 -42.6362 -21.197 -41.9981 0.911533 TIMING: 44839000 CPU: 20128.8, 0.0084843/step Wall: 20128.8, 0.0084843/step, 12.1632 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44839000 1876.2351 10286.5605 6858.3748 88.5996 -67759.0794 -552.4717 0.0000 0.0000 21976.7795 -27225.0016 310.6129 -49201.7811 -27043.9304 310.0693 453.9800 471.5845 311019.1356 0.6137 0.9842 PRESSURE: 44839500 -285.002 297.948 86.7453 297.948 -367.084 28.1174 86.7453 28.1174 -76.2538 GPRESSURE: 44839500 -217.47 224.058 312.725 109.088 -357.844 -123.668 -18.4064 -52.8666 -119.575 PRESSAVG: 44839500 -20.6287 32.2555 -72.0965 32.2555 -3.3607 21.6668 -72.0965 21.6668 24.2627 GPRESSAVG: 44839500 -21.0233 31.5743 -70.9582 31.0848 -2.3722 23.4018 -70.9114 18.9655 22.2893 TIMING: 44839500 CPU: 20133, 0.00847956/step Wall: 20133, 0.00847956/step, 12.1552 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44839500 1857.1724 10298.0396 6944.1827 89.0053 -67643.1088 -593.8192 0.0000 0.0000 21850.4089 -27198.1192 308.8269 -49048.5281 -27029.4531 310.6841 -242.7802 -231.6296 311350.3766 0.0911 -0.3687 LDB: ============= START OF LOAD BALANCING ============== 20138.4 LDB: ============== END OF LOAD BALANCING =============== 20138.4 LDB: =============== DONE WITH MIGRATION ================ 20138.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20138.7 LDB: Largest compute 98 load 0.043275 is 14.4% of average load 0.300115 LDB: Average compute 0.010234 is 3.4% of average load 0.300115 LDB: TIME 20138.7 LOAD: AVG 0.300115 MAX 0.327578 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20138.7 LOAD: AVG 0.300115 MAX 0.327578 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20138.7 LOAD: AVG 0.300115 MAX 0.316536 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20138.7 LDB: =============== DONE WITH MIGRATION ================ 20138.7 Info: useSync: 1 useProxySync: 0 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: 44840000 513.2 -115.896 -77.9253 -115.896 295.037 401.538 -77.9253 401.538 472.229 GPRESSURE: 44840000 498.471 111.352 8.89219 -90.774 394.994 270.424 -35.4904 476.206 447.577 PRESSAVG: 44840000 11.7284 -16.9888 -9.23279 -16.9888 -10.6327 24.7552 -9.23279 24.7552 -36.2549 GPRESSAVG: 44840000 12.2698 -17.6624 -10.2822 -15.1551 -11.1496 23.3233 -11.3835 27.0071 -34.1886 TIMING: 44840000 CPU: 20137.3, 0.00851029/step Wall: 20137.3, 0.00851029/step, 12.1981 hours remaining, 3868.847656 MB of memory 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 1839.7374 10136.6498 6889.3868 76.1085 -67849.3682 -530.1304 0.0000 0.0000 21909.8804 -27527.7357 309.6674 -49437.6161 -27353.4429 309.7712 426.8222 447.0140 311175.2424 -11.7197 -11.0228 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44840000 PRESSURE: 44840500 -355.231 101.034 -353.04 101.034 -247.626 80.0912 -353.04 80.0912 -456.373 GPRESSURE: 44840500 -189.385 146.255 -313.291 81.2453 -254.787 257.992 -154.701 -249.889 -528.125 PRESSAVG: 44840500 23.8847 24.1485 -1.04206 24.1485 -17.3712 -54.5068 -1.04206 -54.5068 -11.2591 GPRESSAVG: 44840500 23.9029 25.378 -1.5057 23.3091 -16.5009 -54.9477 -2.51829 -55.959 -10.376 TIMING: 44840500 CPU: 20141.5, 0.0084302/step Wall: 20141.5, 0.0084302/step, 12.0821 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44840500 1870.0002 10362.8343 6907.6181 89.3664 -67753.0157 -579.9858 0.0000 0.0000 21803.0462 -27300.1364 308.1574 -49103.1826 -27140.5450 308.5336 -353.0768 -324.0989 311176.1416 -1.5819 -0.9913 PRESSURE: 44841000 357.56 331.479 -59.0288 331.479 533.31 47.4157 -59.0288 47.4157 171.376 GPRESSURE: 44841000 227.491 502.186 -154.665 354.864 546.725 85.8826 -97.4595 64.9971 254.424 PRESSAVG: 44841000 21.5231 37.0509 -21.585 37.0509 -35.1449 -16.3352 -21.585 -16.3352 1.00251 GPRESSAVG: 44841000 20.1958 36.336 -21.5901 37.744 -34.5873 -15.5787 -21.1479 -13.6908 -0.213945 TIMING: 44841000 CPU: 20145.7, 0.00846088/step Wall: 20145.7, 0.00846088/step, 12.1249 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44841000 1830.0133 10406.5407 6903.8011 95.2207 -67959.1790 -412.6420 0.0000 0.0000 21931.3110 -27204.9343 309.9703 -49136.2453 -27028.1099 310.7557 354.0822 342.8799 312643.9256 -4.2064 -4.8685 PRESSURE: 44841500 -657.335 -152.929 -53.3778 -152.929 -379.922 202.871 -53.3778 202.871 220.335 GPRESSURE: 44841500 -640.681 73.94 -155.007 -159.879 -394.746 47.6509 -18.6199 -14.7252 146.831 PRESSAVG: 44841500 -33.7436 60.7141 -60.1406 60.7141 30.8207 23.9466 -60.1406 23.9466 -25.1902 GPRESSAVG: 44841500 -33.5153 59.3356 -61.1428 62.3179 31.5665 24.1852 -60.7862 21.882 -25.9751 TIMING: 44841500 CPU: 20150, 0.0084762/step Wall: 20150, 0.0084762/step, 12.1457 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44841500 1803.5509 10307.2074 6914.9658 92.1813 -67625.9817 -715.9488 0.0000 0.0000 21910.7022 -27313.3229 309.6790 -49224.0252 -27134.7769 309.7520 -272.3070 -296.1987 311926.4180 -9.3711 -9.3080 LDB: ============= START OF LOAD BALANCING ============== 20151.9 LDB: ============== END OF LOAD BALANCING =============== 20151.9 LDB: =============== DONE WITH MIGRATION ================ 20151.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20152.3 LDB: Largest compute 3191 load 0.043050 is 14.4% of average load 0.299581 LDB: Average compute 0.010234 is 3.4% of average load 0.299581 LDB: TIME 20152.3 LOAD: AVG 0.299581 MAX 0.324805 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20152.3 LOAD: AVG 0.299581 MAX 0.324805 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20152.3 LOAD: AVG 0.299581 MAX 0.315754 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20152.3 LDB: =============== DONE WITH MIGRATION ================ 20152.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44842000 287.351 162.116 -233.151 162.116 -681.693 376.521 -233.151 376.521 394.688 GPRESSURE: 44842000 247.053 -140.863 -285.066 295.066 -409.961 394.248 32.0433 93.6247 237.93 PRESSAVG: 44842000 -41.2162 -26.1555 32.5117 -26.1555 2.8129 -18.9584 32.5117 -18.9584 1.83194 GPRESSAVG: 44842000 -39.2896 -25.9894 29.9034 -25.8931 3.50165 -21.9481 33.9155 -18.7197 1.97874 TIMING: 44842000 CPU: 20154.2, 0.00843179/step Wall: 20154.2, 0.00843179/step, 12.0809 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44842000 1844.5397 10410.8881 6929.7126 73.9807 -67483.4604 -667.1799 0.0000 0.0000 21955.4114 -26936.1077 310.3109 -48891.5192 -26758.0924 310.2178 0.1153 25.0072 312633.4410 -12.1905 -11.2697 PRESSURE: 44842500 839.857 -119.131 -267.286 -119.131 837.809 -321.681 -267.286 -321.681 -49.0278 GPRESSURE: 44842500 917.191 -270.9 -266.29 -139.379 665.63 -384.602 -337.92 -306.523 101.427 PRESSAVG: 44842500 20.7652 35.0957 -9.35099 35.0957 -58.2195 57.1783 -9.35099 57.1783 24.3917 GPRESSAVG: 44842500 19.6152 38.0471 -6.92832 34.6253 -59.0237 57.1842 -8.47117 56.147 25.7953 TIMING: 44842500 CPU: 20158.4, 0.00841387/step Wall: 20158.4, 0.00841387/step, 12.054 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44842500 1814.6194 10388.8619 6876.1421 79.2941 -67659.0043 -482.4306 0.0000 0.0000 22098.7631 -26883.7544 312.3370 -48982.5174 -26710.9314 312.1264 542.8793 561.4162 312056.3190 -4.3542 -4.5377 PRESSURE: 44843000 -33.8793 214.586 89.7666 214.586 -274.813 529.882 89.7666 529.882 146.046 GPRESSURE: 44843000 -112.75 265.896 -4.92338 99.3518 -61.1759 388.287 37.2761 497.157 83.6115 PRESSAVG: 44843000 67.7654 -11.5225 -26.7383 -11.5225 -46.8879 65.5582 -26.7383 65.5582 -2.43568 GPRESSAVG: 44843000 68.9261 -14.0154 -25.4778 -7.78965 -46.8915 66.0431 -27.1609 68.6676 -2.5444 TIMING: 44843000 CPU: 20162.6, 0.00843083/step Wall: 20162.6, 0.00843083/step, 12.0772 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44843000 1815.6301 10347.8165 6920.2737 80.1752 -67524.2936 -694.8715 0.0000 0.0000 22197.6029 -26857.6668 313.7340 -49055.2697 -26682.5603 311.8295 -54.2154 -30.1046 312402.1798 6.1473 6.4967 LDB: ============= START OF LOAD BALANCING ============== 20165.4 LDB: ============== END OF LOAD BALANCING =============== 20165.4 LDB: =============== DONE WITH MIGRATION ================ 20165.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20165.8 LDB: Largest compute 2961 load 0.043450 is 14.5% of average load 0.299703 LDB: Average compute 0.010212 is 3.4% of average load 0.299703 LDB: TIME 20165.8 LOAD: AVG 0.299703 MAX 0.33062 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20165.8 LOAD: AVG 0.299703 MAX 0.33062 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20165.8 LOAD: AVG 0.299703 MAX 0.315858 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20165.8 LDB: =============== DONE WITH MIGRATION ================ 20165.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44843500 484.436 -246.833 -562.181 -246.833 551.126 -21.0951 -562.181 -21.0951 192.544 GPRESSURE: 44843500 459.823 -175.99 -549.534 -144.11 570.028 42.4287 -356.295 -99.4555 186.081 PRESSAVG: 44843500 -22.9167 -108.549 -59.6045 -108.549 3.41358 -3.15778 -59.6045 -3.15778 16.488 GPRESSAVG: 44843500 -21.9834 -108.074 -63.0474 -112.466 2.11915 -1.18664 -57.2033 -2.57952 16.3977 TIMING: 44843500 CPU: 20166.8, 0.00845619/step Wall: 20166.8, 0.00845619/step, 12.1123 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44843500 1844.5647 10321.8599 6928.0415 82.4391 -67718.4568 -504.6708 0.0000 0.0000 22093.2020 -26953.0204 312.2584 -49046.2224 -26777.9111 312.0441 409.3686 405.3108 312234.4768 -1.0050 -1.1555 PRESSURE: 44844000 -408.819 -325.568 42.567 -325.568 -105.003 257.489 42.567 257.489 -707.497 GPRESSURE: 44844000 -183.276 -211.725 14.1025 -389.893 -188.304 98.4881 54.3158 381.993 -698.382 PRESSAVG: 44844000 120.142 -65.4659 -18.5922 -65.4659 -73.5228 -14.3499 -18.5922 -14.3499 -6.09666 GPRESSAVG: 44844000 117.247 -65.8652 -17.575 -63.5747 -72.2489 -13.506 -18.2921 -14.2135 -5.65939 TIMING: 44844000 CPU: 20171.1, 0.00843648/step Wall: 20171.1, 0.00843648/step, 12.0829 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44844000 1869.0968 10437.9903 6992.0645 88.9127 -67678.1550 -561.4583 0.0000 0.0000 22051.8218 -26799.7272 311.6736 -48851.5490 -26623.8368 311.8312 -407.1061 -356.6538 312236.6468 13.5074 13.1131 PRESSURE: 44844500 407.832 -302.421 -181.787 -302.421 -1.74408 -58.6924 -181.787 -58.6924 -64.9482 GPRESSURE: 44844500 437.823 -223.814 -41.5504 -169.192 54.1493 -36.656 151.151 -131.307 -27.5037 PRESSAVG: 44844500 36.909 -27.4257 76.5595 -27.4257 -10.877 -46.2383 76.5595 -46.2383 15.3459 GPRESSAVG: 44844500 35.3486 -27.6735 76.3831 -26.0619 -9.12594 -47.1696 75.7403 -46.3026 15.152 TIMING: 44844500 CPU: 20175.3, 0.00844283/step Wall: 20175.3, 0.00844283/step, 12.0908 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44844500 1854.3883 10407.0360 6904.2480 95.1114 -67892.2410 -478.2188 0.0000 0.0000 22166.2096 -26943.4665 313.2903 -49109.6761 -26766.1576 311.8251 113.7132 154.8230 311803.1436 13.7926 13.7916 LDB: ============= START OF LOAD BALANCING ============== 20178.9 LDB: ============== END OF LOAD BALANCING =============== 20178.9 LDB: =============== DONE WITH MIGRATION ================ 20179 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20179.3 LDB: Largest compute 2939 load 0.042635 is 14.3% of average load 0.297822 LDB: Average compute 0.010154 is 3.4% of average load 0.297822 LDB: TIME 20179.3 LOAD: AVG 0.297822 MAX 0.320741 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20179.3 LOAD: AVG 0.297822 MAX 0.320741 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20179.3 LOAD: AVG 0.297822 MAX 0.314142 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20179.3 LDB: =============== DONE WITH MIGRATION ================ 20179.3 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 44845000 407.672 -10.6742 -108.168 -10.6742 117.908 386.701 -108.168 386.701 -269.57 GPRESSURE: 44845000 378.036 185.423 -161.547 27.0441 103.658 432.192 -341.549 445.075 -257.404 PRESSAVG: 44845000 -49.9918 -7.2343 45.516 -7.2343 8.77028 8.70599 45.516 8.70599 -13.9913 GPRESSAVG: 44845000 -51.6267 -5.99415 44.1179 -7.96685 9.4972 9.58549 46.5153 7.65473 -13.5486 TIMING: 44845000 CPU: 20179.5, 0.00853194/step Wall: 20179.5, 0.00853194/step, 12.2173 hours remaining, 3868.847656 MB of memory 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 1942.1659 10439.3347 6891.0201 95.2809 -68002.1244 -354.7967 0.0000 0.0000 21943.6076 -27045.5119 310.1441 -48989.1195 -26875.3159 311.0277 85.3363 74.7636 313411.9326 -18.4043 -18.5594 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44845000 PRESSURE: 44845500 159.515 -143.218 85.8047 -143.218 -440.016 -93.3726 85.8047 -93.3726 -792.52 GPRESSURE: 44845500 128.684 -257.784 -47.0428 -103.048 -496.346 -71.2191 160.126 -179.237 -689.461 PRESSAVG: 44845500 80.4465 -58.5799 -15.2067 -58.5799 -67.5694 -1.88553 -15.2067 -1.88553 18.0611 GPRESSAVG: 44845500 79.7638 -56.2351 -15.9528 -60.62 -68.1414 -1.632 -16.0346 -2.51132 17.4025 TIMING: 44845500 CPU: 20183.8, 0.0084293/step Wall: 20183.8, 0.0084293/step, 12.0691 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44845500 1916.0676 10349.1046 6879.7166 75.2743 -67578.6336 -741.8430 0.0000 0.0000 21853.9616 -27246.3518 308.8771 -49100.3135 -27077.7539 310.7777 -357.6738 -352.3741 312786.1941 10.3127 9.6750 PRESSURE: 44846000 332.044 133.756 -77.3433 133.756 -519.995 -1.46974 -77.3433 -1.46974 -452.65 GPRESSURE: 44846000 270.607 137.736 -5.1118 -175.931 -409.246 10.7463 -98.5126 37.8908 -497.491 PRESSAVG: 44846000 49.2888 -17.857 -27.7008 -17.857 -107.707 -71.866 -27.7008 -71.866 -26.356 GPRESSAVG: 44846000 48.9251 -20.1287 -29.3496 -16.3062 -107.88 -70.8809 -27.5768 -72.5752 -26.4471 TIMING: 44846000 CPU: 20188, 0.0084749/step Wall: 20188, 0.0084749/step, 12.1332 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44846000 1922.7044 10392.9452 6940.3214 94.8140 -68143.2863 -432.3730 0.0000 0.0000 22110.8148 -27114.0596 312.5074 -49224.8744 -26946.2710 310.8160 -213.5336 -212.0434 311556.3689 -28.2580 -28.4673 LDB: ============= START OF LOAD BALANCING ============== 20192.5 LDB: ============== END OF LOAD BALANCING =============== 20192.5 LDB: =============== DONE WITH MIGRATION ================ 20192.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20192.8 LDB: Largest compute 2939 load 0.043553 is 14.6% of average load 0.299237 LDB: Average compute 0.010232 is 3.4% of average load 0.299237 LDB: TIME 20192.9 LOAD: AVG 0.299237 MAX 0.320254 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20192.9 LOAD: AVG 0.299237 MAX 0.320254 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20192.9 LOAD: AVG 0.299237 MAX 0.315677 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20192.9 LDB: =============== DONE WITH MIGRATION ================ 20192.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44846500 -35.8418 178.176 334.776 178.176 114.055 391.231 334.776 391.231 -267.632 GPRESSURE: 44846500 -33.9579 284.073 62.3268 157.286 115.445 246.321 418.186 361.177 -223.891 PRESSAVG: 44846500 74.0079 -59.0656 -46.6056 -59.0656 -61.244 33.2619 -46.6056 33.2619 -1.91665 GPRESSAVG: 44846500 74.4951 -57.8675 -46.057 -58.8396 -60.8098 33.1055 -43.8593 35.0794 -1.4542 TIMING: 44846500 CPU: 20192.2, 0.0084655/step Wall: 20192.2, 0.0084655/step, 12.1186 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44846500 1816.1562 10272.0790 6938.0150 76.3234 -67590.3867 -712.6380 0.0000 0.0000 21908.5219 -27291.9291 309.6482 -49200.4510 -27117.4081 309.7856 -63.1394 -47.4682 311467.5053 3.6157 4.0770 PRESSURE: 44847000 -354.16 -82.4199 -240.843 -82.4199 -448.367 42.1933 -240.843 42.1933 -170.158 GPRESSURE: 44847000 -345.182 -80.1587 -184.647 -81.5525 -552.051 -49.4022 -250.742 20.2877 -60.0981 PRESSAVG: 44847000 30.4216 -36.1178 12.9462 -36.1178 -12.0355 20.3531 12.9462 20.3531 -5.89704 GPRESSAVG: 44847000 31.7144 -37.179 13.2537 -36.4305 -12.2559 22.3538 11.6553 18.8102 -6.92561 TIMING: 44847000 CPU: 20196.5, 0.0084488/step Wall: 20196.5, 0.0084488/step, 12.0935 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44847000 1849.7388 10332.1200 6887.4883 84.8027 -67553.0009 -686.7142 0.0000 0.0000 22042.9794 -27042.5858 311.5486 -49085.5653 -26879.5354 309.6509 -324.2281 -319.1104 312023.0169 4.1630 4.1776 PRESSURE: 44847500 677.814 354.645 -493.476 354.645 700.774 -323.8 -493.476 -323.8 346.224 GPRESSURE: 44847500 636.781 408.765 -518.525 415.523 732.499 -123.646 -228.019 -449.493 457.893 PRESSAVG: 44847500 -18.2914 -67.6192 17.3959 -67.6192 18.465 -25.9485 17.3959 -25.9485 0.732315 GPRESSAVG: 44847500 -17.8107 -68.8565 18.8182 -64.003 18.9384 -28.159 16.9301 -25.2769 0.727018 TIMING: 44847500 CPU: 20200.7, 0.00845836/step Wall: 20200.7, 0.00845836/step, 12.106 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44847500 1852.8065 10405.5611 6915.7400 83.8715 -67645.7516 -453.3996 0.0000 0.0000 21903.6656 -26937.5066 309.5796 -48841.1721 -26776.8652 311.1992 574.9377 609.0578 311285.6619 0.3019 0.6182 LDB: ============= START OF LOAD BALANCING ============== 20206.1 LDB: ============== END OF LOAD BALANCING =============== 20206.1 LDB: =============== DONE WITH MIGRATION ================ 20206.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20206.4 LDB: Largest compute 140 load 0.043725 is 14.7% of average load 0.298239 LDB: Average compute 0.010205 is 3.4% of average load 0.298239 LDB: TIME 20206.4 LOAD: AVG 0.298239 MAX 0.324095 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20206.4 LOAD: AVG 0.298239 MAX 0.324095 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20206.4 LOAD: AVG 0.298239 MAX 0.314061 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20206.4 LDB: =============== DONE WITH MIGRATION ================ 20206.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44848000 108.806 -417.539 6.69222 -417.539 283.715 -13.8779 6.69222 -13.8779 586.691 GPRESSURE: 44848000 200.249 -374.758 -25.5298 -158.834 355.466 15.2233 182.24 4.68742 463.252 PRESSAVG: 44848000 -27.5115 -78.6698 9.41847 -78.6698 73.1841 -63.7784 9.41847 -63.7784 26.5077 GPRESSAVG: 44848000 -27.0758 -75.9468 7.83255 -81.2659 75.0226 -65.1481 8.1671 -66.6114 26.3758 TIMING: 44848000 CPU: 20204.9, 0.00851751/step Wall: 20204.9, 0.00851751/step, 12.1895 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44848000 1838.1735 10409.5963 6848.3440 83.8906 -67682.4945 -347.5154 0.0000 0.0000 22066.6009 -26783.4046 311.8825 -48850.0055 -26600.9601 312.6767 326.4039 339.6558 312694.1467 24.0601 24.7742 PRESSURE: 44848500 729.119 -105.976 193.179 -105.976 8.14275 -364.243 193.179 -364.243 47.9045 GPRESSURE: 44848500 469.053 114.599 21.8088 -74.8537 214.174 -333.016 67.9679 -339.34 142.629 PRESSAVG: 44848500 12.9402 -12.3971 -3.2058 -12.3971 19.7315 -29.7741 -3.2058 -29.7741 -21.1422 GPRESSAVG: 44848500 11.4924 -12.3788 -5.37593 -11.7864 20.4107 -28.5307 -3.63941 -27.5698 -21.0741 TIMING: 44848500 CPU: 20209.1, 0.00840146/step Wall: 20209.1, 0.00840146/step, 12.0223 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44848500 1916.8668 10358.2580 6864.9565 85.6334 -67870.2061 -431.1432 0.0000 0.0000 21922.9936 -27152.6409 309.8527 -49075.6345 -26989.9799 311.8295 261.7221 275.2853 310240.5300 3.8432 3.6097 PRESSURE: 44849000 123.917 48.8278 59.5213 48.8278 130.178 94.3228 59.5213 94.3228 -364.712 GPRESSURE: 44849000 154.93 -45.9443 213.891 30.2741 27.1049 157.943 -52.5301 106.568 -250.496 PRESSAVG: 44849000 -31.716 -44.6828 10.1102 -44.6828 20.5513 -40.3833 10.1102 -40.3833 -25.0948 GPRESSAVG: 44849000 -32.0324 -45.8686 9.40875 -45.1133 21.4957 -39.6244 9.69761 -38.3848 -22.9934 TIMING: 44849000 CPU: 20213.4, 0.00845107/step Wall: 20213.4, 0.00845107/step, 12.0921 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44849000 1849.7564 10371.9542 6948.5137 89.2213 -67864.8349 -589.8277 0.0000 0.0000 21797.0621 -27398.1548 308.0729 -49195.2169 -27219.9591 310.5231 -36.8726 -22.8202 309908.6143 -12.0865 -11.1767 PRESSURE: 44849500 498.79 192.04 121.176 192.04 -200.796 51.4137 121.176 51.4137 103.033 GPRESSURE: 44849500 485.641 123.626 -18.549 242.908 -79.1209 6.09761 267.799 -49.6576 95.8889 PRESSAVG: 44849500 -32.4065 -55.999 55.2504 -55.999 50.1393 -53.1986 55.2504 -53.1986 2.53503 GPRESSAVG: 44849500 -33.8977 -54.2994 53.9069 -56.9454 49.7679 -55.1837 57.7679 -51.6675 2.09636 TIMING: 44849500 CPU: 20217.6, 0.00846056/step Wall: 20217.6, 0.00846056/step, 12.1045 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44849500 1839.6407 10308.8440 6857.4300 77.9033 -67873.6156 -610.2630 0.0000 0.0000 21915.1224 -27484.9381 309.7415 -49400.0605 -27302.8863 309.3637 133.6760 167.4697 310546.7450 6.7559 5.9889 LDB: ============= START OF LOAD BALANCING ============== 20219.6 LDB: ============== END OF LOAD BALANCING =============== 20219.6 LDB: =============== DONE WITH MIGRATION ================ 20219.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20219.9 LDB: Largest compute 3237 load 0.044619 is 14.9% of average load 0.299683 LDB: Average compute 0.010236 is 3.4% of average load 0.299683 LDB: TIME 20219.9 LOAD: AVG 0.299683 MAX 0.324523 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20219.9 LOAD: AVG 0.299683 MAX 0.324523 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20219.9 LOAD: AVG 0.299683 MAX 0.31606 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20219.9 LDB: =============== DONE WITH MIGRATION ================ 20219.9 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 44850000 180.462 -186.13 176.017 -186.13 452.732 16.5497 176.017 16.5497 270.441 GPRESSURE: 44850000 356.377 -82.3171 45.054 -349.373 365.384 94.6323 27.0093 49.3972 261.737 PRESSAVG: 44850000 3.18989 -82.8097 -20.5281 -82.8097 10.7553 -65.0032 -20.5281 -65.0032 20.5922 GPRESSAVG: 44850000 4.44765 -85.4801 -17.2212 -82.8058 11.1625 -65.1734 -22.3405 -65.7171 19.9837 TIMING: 44850000 CPU: 20221.8, 0.00845919/step Wall: 20221.8, 0.00845919/step, 12.1013 hours remaining, 3868.847656 MB of memory 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 1795.4621 10337.3121 6874.6428 75.4144 -68039.9506 -499.5492 0.0000 0.0000 21967.8736 -27488.7950 310.4871 -49456.6685 -27316.7514 309.6429 301.2116 327.8327 310459.7286 11.5124 11.8646 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44850000 PRESSURE: 44850500 50.048 15.3405 165.018 15.3405 402.724 -28.6572 165.018 -28.6572 -44.8783 GPRESSURE: 44850500 106.544 125.249 316.926 225.727 284.739 -31.6616 -127.768 60.5367 46.0286 PRESSAVG: 44850500 5.18225 -36.5027 -22.4798 -36.5027 36.7054 6.02386 -22.4798 6.02386 -32.7404 GPRESSAVG: 44850500 4.98662 -37.1684 -22.1592 -34.9032 36.901 5.84262 -24.0956 6.84012 -31.3202 TIMING: 44850500 CPU: 20226, 0.00839302/step Wall: 20226, 0.00839302/step, 12.0055 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44850500 1855.2502 10292.6807 6889.7706 80.7279 -67853.5820 -678.6865 0.0000 0.0000 21976.9853 -27436.8539 310.6159 -49413.8392 -27260.0803 310.1562 135.9645 145.7708 310855.2988 3.0491 3.5225 PRESSURE: 44851000 -26.6827 -115.91 -48.1192 -115.91 -219.291 -220.24 -48.1192 -220.24 -193.643 GPRESSURE: 44851000 59.4953 2.83153 -78.5979 89.7637 -161.972 -172.122 -2.55987 -44.124 -299.043 PRESSAVG: 44851000 -64.1156 -34.3827 -52.1091 -34.3827 5.10785 -54.8306 -52.1091 -54.8306 -12.4228 GPRESSAVG: 44851000 -64.5548 -34.1702 -50.653 -35.8807 7.24356 -54.0807 -50.0216 -52.6977 -14.4772 TIMING: 44851000 CPU: 20230.3, 0.00844715/step Wall: 20230.3, 0.00844715/step, 12.0818 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44851000 1859.4556 10377.6401 6899.8187 94.8732 -67681.2754 -729.2167 0.0000 0.0000 21881.6971 -27297.0073 309.2691 -49178.7045 -27136.0387 308.6302 -146.5391 -133.8400 311419.1437 -23.8102 -23.9295 LDB: ============= START OF LOAD BALANCING ============== 20233.1 LDB: ============== END OF LOAD BALANCING =============== 20233.1 LDB: =============== DONE WITH MIGRATION ================ 20233.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20233.4 LDB: Largest compute 3195 load 0.044515 is 14.9% of average load 0.299097 LDB: Average compute 0.010237 is 3.4% of average load 0.299097 LDB: TIME 20233.4 LOAD: AVG 0.299097 MAX 0.324684 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20233.4 LOAD: AVG 0.299097 MAX 0.324684 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20233.4 LOAD: AVG 0.299097 MAX 0.315308 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20233.4 LDB: =============== DONE WITH MIGRATION ================ 20233.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44851500 9.46587 -171.115 354.592 -171.115 -201.069 24.823 354.592 24.823 -541.503 GPRESSURE: 44851500 -115.843 -56.2765 554.546 -96.463 -138.114 -13.4943 307.367 166.93 -496.29 PRESSAVG: 44851500 72.7495 -51.4869 -44.2853 -51.4869 12.1218 -95.9277 -44.2853 -95.9277 0.0765912 GPRESSAVG: 44851500 72.5501 -52.2598 -42.6456 -50.2381 11.8906 -94.1531 -46.09 -96.8428 -0.00276655 TIMING: 44851500 CPU: 20234.5, 0.00845893/step Wall: 20234.5, 0.00845893/step, 12.0975 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44851500 1921.7250 10250.7925 6925.2491 76.9332 -67843.1970 -661.9047 0.0000 0.0000 21910.2209 -27420.1810 309.6722 -49330.4019 -27248.0805 309.9669 -244.3687 -250.0822 310820.9020 28.3160 28.1460 PRESSURE: 44852000 -413.141 -452.495 -297.217 -452.495 -338.38 -173.902 -297.217 -173.902 -109.309 GPRESSURE: 44852000 -249.986 -437.122 -198.449 -537.565 -227.16 -240.093 -307.632 -54.3344 -280.101 PRESSAVG: 44852000 54.1951 0.384389 -63.5231 0.384389 -30.7752 -126.173 -63.5231 -126.173 -0.413198 GPRESSAVG: 44852000 56.5301 0.430739 -63.5629 -1.33983 -32.5582 -125.662 -62.4692 -127.052 0.161356 TIMING: 44852000 CPU: 20238.7, 0.00845736/step Wall: 20238.7, 0.00845736/step, 12.094 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44852000 1890.0266 10426.7393 6859.8993 77.2552 -67900.4024 -589.5745 0.0000 0.0000 21922.7848 -27313.2718 309.8498 -49236.0566 -27138.6648 309.7975 -286.9432 -252.4157 311894.1725 7.6689 8.0444 PRESSURE: 44852500 -393.026 202.251 -15.3383 202.251 -728.433 493.869 -15.3383 493.869 2.69212 GPRESSURE: 44852500 -466.951 -203.592 112.469 242.329 -627.271 344.841 -70.46 361.003 13.3499 PRESSAVG: 44852500 20.1903 -101.388 -35.2992 -101.388 -30.629 -34.2987 -35.2992 -34.2987 1.76316 GPRESSAVG: 44852500 20.2786 -100.617 -36.2765 -100.837 -30.0463 -34.4013 -35.1881 -33.4661 1.16376 TIMING: 44852500 CPU: 20243, 0.00848229/step Wall: 20243, 0.00848229/step, 12.1285 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44852500 1943.6366 10410.6868 6894.9215 77.5681 -67908.3839 -625.5343 0.0000 0.0000 21996.3780 -27210.7273 310.8899 -49207.1053 -27039.3606 309.6680 -372.9225 -360.2908 310257.9029 -2.8918 -2.8680 LDB: ============= START OF LOAD BALANCING ============== 20246.6 LDB: ============== END OF LOAD BALANCING =============== 20246.6 LDB: =============== DONE WITH MIGRATION ================ 20246.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20246.9 LDB: Largest compute 140 load 0.042082 is 14.0% of average load 0.299652 LDB: Average compute 0.010232 is 3.4% of average load 0.299652 LDB: TIME 20246.9 LOAD: AVG 0.299652 MAX 0.329993 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20247 LOAD: AVG 0.299652 MAX 0.329993 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20247 LOAD: AVG 0.299652 MAX 0.315973 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20247 LDB: =============== DONE WITH MIGRATION ================ 20247 Info: useSync: 1 useProxySync: 0 PRESSURE: 44853000 234.142 -252.461 26.4668 -252.461 -270.455 148.282 26.4668 148.282 -437.636 GPRESSURE: 44853000 178.248 -244.932 37.5388 -205.936 -185.015 61.2789 -128.277 135.455 -386.335 PRESSAVG: 44853000 14.4894 -10.6404 2.12013 -10.6404 -39.0766 -36.407 2.12013 -36.407 5.51607 GPRESSAVG: 44853000 15.4311 -8.88891 2.45772 -9.19113 -38.983 -35.9065 3.43358 -37.8709 4.97515 TIMING: 44853000 CPU: 20247.2, 0.00846404/step Wall: 20247.2, 0.00846404/step, 12.1012 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44853000 1863.1158 10360.8004 6871.4769 88.3415 -67828.3887 -628.2988 0.0000 0.0000 21916.1351 -27356.8179 309.7558 -49272.9530 -27178.8416 309.7473 -157.9832 -131.0338 310479.9683 -6.3570 -6.1922 PRESSURE: 44853500 330.532 158.872 289.123 158.872 384.993 -47.0733 289.123 -47.0733 63.8675 GPRESSURE: 44853500 395.741 -71.9824 271.164 100.107 304.311 -67.1792 381.934 47.4821 133.707 PRESSAVG: 44853500 -51.6546 -16.417 23.4172 -16.417 38.5232 -62.4645 23.4172 -62.4645 -23.119 GPRESSAVG: 44853500 -52.0638 -15.2206 22.4319 -18.3683 38.387 -62.1834 23.1866 -60.935 -23.3929 TIMING: 44853500 CPU: 20251.4, 0.00843107/step Wall: 20251.4, 0.00843107/step, 12.0529 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44853500 1886.5739 10318.3807 6938.3611 85.4500 -67858.0906 -449.1968 0.0000 0.0000 21855.3600 -27223.1616 308.8968 -49078.5217 -27057.2741 309.0875 259.7976 277.9197 310072.5210 -12.0835 -12.3566 PRESSURE: 44854000 21.8278 109.155 -361.086 109.155 -408.668 61.2029 -361.086 61.2029 293.719 GPRESSURE: 44854000 9.47805 212.837 -302.658 -13.6772 -397.268 -47.5984 -325.156 24.1406 364.144 PRESSAVG: 44854000 43.7181 -20.0796 -44.0266 -20.0796 27.8712 -96.5526 -44.0266 -96.5526 0.224913 GPRESSAVG: 44854000 42.1097 -19.6352 -42.3971 -20.8554 28.8704 -96.4926 -45.3882 -98.3861 0.352282 TIMING: 44854000 CPU: 20255.6, 0.00842891/step Wall: 20255.6, 0.00842892/step, 12.0487 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44854000 1899.6688 10294.7190 6933.6963 81.1022 -67977.8595 -598.9302 0.0000 0.0000 21984.9808 -27382.6225 310.7289 -49367.6033 -27212.0960 309.7375 -31.0406 -7.8817 309277.9578 23.9381 23.7775 LDB: ============= START OF LOAD BALANCING ============== 20260.1 LDB: ============== END OF LOAD BALANCING =============== 20260.1 LDB: =============== DONE WITH MIGRATION ================ 20260.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20260.5 LDB: Largest compute 130 load 0.041462 is 13.8% of average load 0.300399 LDB: Average compute 0.010251 is 3.4% of average load 0.300399 LDB: TIME 20260.5 LOAD: AVG 0.300399 MAX 0.326756 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20260.5 LOAD: AVG 0.300399 MAX 0.326756 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20260.5 LOAD: AVG 0.300399 MAX 0.316226 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20260.5 LDB: =============== DONE WITH MIGRATION ================ 20260.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44854500 -98.7903 -171.155 188.703 -171.155 453.335 221.543 188.703 221.543 -89.9704 GPRESSURE: 44854500 -127.113 -10.3087 116.768 -233.032 540.002 223.194 68.3675 191.472 -46.8541 PRESSAVG: 44854500 57.2666 -60.6395 40.8551 -60.6395 8.3527 -4.81995 40.8551 -4.81995 16.9475 GPRESSAVG: 44854500 57.6175 -58.2758 41.0483 -62.5614 7.35545 -2.61821 40.3319 -3.5495 17.0745 TIMING: 44854500 CPU: 20259.8, 0.00847343/step Wall: 20259.8, 0.00847343/step, 12.1111 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44854500 1892.6408 10350.4847 6948.3535 89.4322 -67646.8202 -630.5294 0.0000 0.0000 22044.1277 -26952.3107 311.5648 -48996.4385 -26781.6856 310.4071 88.1914 122.0115 310016.9932 27.5223 27.3491 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: 44855000 -22.7929 -137.291 74.3658 -137.291 463.395 137.332 74.3658 137.332 177.856 GPRESSURE: 44855000 -45.6992 -224.16 264.087 -347.928 476.071 322.203 1.38669 52.597 215.351 PRESSAVG: 44855000 28.4517 0.651355 -12.0342 0.651355 -32.7941 -54.5976 -12.0342 -54.5976 -25.4607 GPRESSAVG: 44855000 29.909 0.0678006 -12.1389 0.200316 -34.8785 -56.4354 -10.3379 -54.2263 -27.1813 TIMING: 44855000 CPU: 20264.1, 0.00849156/step Wall: 20264.1, 0.00849156/step, 12.1359 hours remaining, 3868.847656 MB of memory 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 1823.6501 10288.6721 6884.1687 79.9075 -67853.8017 -744.9841 0.0000 0.0000 22081.7399 -27440.6475 312.0964 -49522.3874 -27258.4741 311.2784 206.1525 215.2410 308945.5176 -9.9344 -10.7169 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44855000 PRESSURE: 44855500 -116.326 326.645 306.209 326.645 10.2816 -363.236 306.209 -363.236 128.352 GPRESSURE: 44855500 -191.083 329.826 456.212 109.708 41.7993 -236.532 331.573 -451.783 203.519 PRESSAVG: 44855500 37.6941 -34.0527 35.7563 -34.0527 -2.35871 -66.6434 35.7563 -66.6434 -12.2364 GPRESSAVG: 44855500 38.3544 -33.41 35.926 -33.6297 -3.25873 -67.6055 34.9934 -66.8382 -12.5128 TIMING: 44855500 CPU: 20268.3, 0.00848003/step Wall: 20268.3, 0.00848003/step, 12.1182 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44855500 1894.0340 10363.0078 6869.6285 96.2463 -67685.7462 -660.6981 0.0000 0.0000 21823.2679 -27300.2599 308.4433 -49123.5278 -27125.4455 309.6513 7.4358 18.0784 309575.1252 7.6996 7.5276 LDB: ============= START OF LOAD BALANCING ============== 20273.7 LDB: ============== END OF LOAD BALANCING =============== 20273.7 LDB: =============== DONE WITH MIGRATION ================ 20273.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20274 LDB: Largest compute 98 load 0.041968 is 14.0% of average load 0.300816 LDB: Average compute 0.010293 is 3.4% of average load 0.300816 LDB: TIME 20274 LOAD: AVG 0.300816 MAX 0.325911 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20274 LOAD: AVG 0.300816 MAX 0.325911 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20274 LOAD: AVG 0.300816 MAX 0.317353 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20274 LDB: =============== DONE WITH MIGRATION ================ 20274.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44856000 -29.4095 154.862 246.035 154.862 799.415 53.3011 246.035 53.3011 -83.6481 GPRESSURE: 44856000 -51.9948 106.867 107.266 241.446 878.609 -24.2327 538.799 224.346 -146.683 PRESSAVG: 44856000 -2.1494 15.0461 66.9432 15.0461 15.955 -39.3664 66.9432 -39.3664 32.4272 GPRESSAVG: 44856000 -2.18648 12.4142 63.7995 16.9102 16.5639 -38.6362 67.7289 -41.9921 33.8585 TIMING: 44856000 CPU: 20272.6, 0.00850346/step Wall: 20272.6, 0.00850346/step, 12.1505 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44856000 1869.3205 10341.3242 6918.4872 74.6024 -67944.1025 -601.8430 0.0000 0.0000 22059.1804 -27283.0307 311.7776 -49342.2111 -27115.6681 309.4822 228.7857 226.6435 309135.1907 15.4109 16.0787 PRESSURE: 44856500 -26.7162 128.365 106.222 128.365 -58.4003 -243.362 106.222 -243.362 89.6348 GPRESSURE: 44856500 107.331 318.543 249.782 71.9139 -147.394 -254.886 -44.4122 -298.555 135.308 PRESSAVG: 44856500 12.4425 -29.1768 70.7422 -29.1768 -15.0141 -67.448 70.7422 -67.448 19.7324 GPRESSAVG: 44856500 11.0426 -30.0879 71.1133 -30.6138 -13.375 -66.956 70.8402 -69.209 21.3367 TIMING: 44856500 CPU: 20276.8, 0.00850865/step Wall: 20276.8, 0.00850865/step, 12.1567 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44856500 1842.0470 10258.6372 6877.6317 78.4671 -67573.2166 -713.1265 0.0000 0.0000 21908.9340 -27320.6262 309.6540 -49229.5602 -27150.9215 309.3830 1.5061 31.7482 310707.2995 5.7203 6.3348 PRESSURE: 44857000 416.77 -379.524 287.114 -379.524 -277.494 -237.411 287.114 -237.411 -80.0236 GPRESSURE: 44857000 530.178 -265.879 349.001 -62.194 -271.73 -121.684 341.449 -139.374 -111.556 PRESSAVG: 44857000 49.0738 3.74412 34.3806 3.74412 -5.05019 -62.4308 34.3806 -62.4308 -19.1106 GPRESSAVG: 44857000 47.4557 3.73335 35.2006 4.33459 -5.26496 -61.552 37.1901 -61.697 -19.7503 TIMING: 44857000 CPU: 20281.1, 0.00844879/step Wall: 20281.1, 0.00844879/step, 12.07 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44857000 1810.2705 10351.8174 6886.6778 82.8783 -67794.7606 -638.3869 0.0000 0.0000 21945.7147 -27355.7889 310.1739 -49301.5036 -27184.2070 309.6123 19.7509 48.9640 310746.6657 8.3043 7.4801 PRESSURE: 44857500 -217.664 -200.193 -15.924 -200.193 -219.961 -96.2725 -15.924 -96.2725 261.662 GPRESSURE: 44857500 -393.548 -10.4275 172.833 -148.789 -187.566 -83.2658 -133.545 -162.899 378.257 PRESSAVG: 44857500 15.6404 -9.47802 7.48829 -9.47802 -0.523269 -20.5922 7.48829 -20.5922 -5.37981 GPRESSAVG: 44857500 15.9123 -10.5348 9.68018 -9.82555 0.280095 -21.1082 8.79196 -21.5626 -6.61911 TIMING: 44857500 CPU: 20285.3, 0.0084326/step Wall: 20285.3, 0.0084326/step, 12.0457 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44857500 1898.5452 10224.3580 6888.4306 92.5761 -67648.8874 -731.7678 0.0000 0.0000 21986.1951 -27290.5501 310.7460 -49276.7451 -27122.2485 310.2054 -58.6542 -67.6188 310230.8543 3.2458 3.1911 LDB: ============= START OF LOAD BALANCING ============== 20287.3 LDB: ============== END OF LOAD BALANCING =============== 20287.3 LDB: =============== DONE WITH MIGRATION ================ 20287.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20287.6 LDB: Largest compute 3258 load 0.041504 is 13.8% of average load 0.301211 LDB: Average compute 0.010280 is 3.4% of average load 0.301211 LDB: TIME 20287.6 LOAD: AVG 0.301211 MAX 0.324569 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20287.6 LOAD: AVG 0.301211 MAX 0.324569 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20287.6 LOAD: AVG 0.301211 MAX 0.317219 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20287.6 LDB: =============== DONE WITH MIGRATION ================ 20287.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44858000 165.797 143.412 82.2785 143.412 -786.279 173.424 82.2785 173.424 -698.415 GPRESSURE: 44858000 133.661 237.687 109.685 -57.997 -752.127 150.197 157.804 234.417 -687.717 PRESSAVG: 44858000 11.76 -34.6843 -9.02797 -34.6843 5.20067 42.4678 -9.02797 42.4678 27.664 GPRESSAVG: 44858000 12.8928 -33.594 -9.79059 -33.8329 4.96844 42.8866 -9.84332 42.3354 29.0784 TIMING: 44858000 CPU: 20289.5, 0.0084563/step Wall: 20289.5, 0.0084563/step, 12.0784 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44858000 1871.8551 10336.8951 6856.8251 86.2217 -67704.3101 -851.2150 0.0000 0.0000 21878.8944 -27524.8337 309.2295 -49403.7281 -27360.6272 310.1953 -439.6323 -435.3943 310604.2320 14.8749 15.6466 PRESSURE: 44858500 -626.599 -238.414 -304.822 -238.414 556.814 132.809 -304.822 132.809 -71.3071 GPRESSURE: 44858500 -584.039 -166.85 -263.678 -176.806 496.486 93.9359 -217.257 124.647 15.9427 PRESSAVG: 44858500 -40.2829 -29.7341 -71.7403 -29.7341 85.0212 -88.2508 -71.7403 -88.2508 7.29738 GPRESSAVG: 44858500 -40.5335 -33.0932 -71.0477 -27.2344 86.7022 -89.2752 -71.6511 -87.2569 6.80543 TIMING: 44858500 CPU: 20293.7, 0.00845587/step Wall: 20293.7, 0.00845587/step, 12.0766 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44858500 1869.9462 10206.7838 6848.4195 82.4194 -67755.5683 -670.0148 0.0000 0.0000 21961.4716 -27456.5427 310.3966 -49418.0142 -27293.6264 309.9814 -47.0305 -23.8700 311077.7722 17.3452 17.6580 PRESSURE: 44859000 -635.828 -74.5971 -311.78 -74.5971 -213.133 -382.676 -311.78 -382.676 -132.319 GPRESSURE: 44859000 -521.681 -139.876 -195.658 -244.427 -247.455 -282.122 -346.375 -232.096 -155.844 PRESSAVG: 44859000 -56.6978 -24.6764 -48.0164 -24.6764 26.0551 -101.111 -48.0164 -101.111 15.9433 GPRESSAVG: 44859000 -55.5128 -23.8101 -47.4298 -25.8556 25.3845 -101.005 -46.9872 -102.821 16.1692 TIMING: 44859000 CPU: 20298, 0.00844257/step Wall: 20298, 0.00844257/step, 12.0565 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44859000 1822.1437 10438.8296 6848.6596 80.5232 -67679.9481 -698.1807 0.0000 0.0000 21816.0961 -27371.8767 308.3419 -49187.9728 -27200.9764 309.6632 -327.0934 -308.3266 310470.3833 -4.8998 -4.6531 LDB: ============= START OF LOAD BALANCING ============== 20300.8 LDB: ============== END OF LOAD BALANCING =============== 20300.8 LDB: =============== DONE WITH MIGRATION ================ 20300.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20301.1 LDB: Largest compute 98 load 0.040415 is 13.4% of average load 0.300908 LDB: Average compute 0.010259 is 3.4% of average load 0.300908 LDB: TIME 20301.1 LOAD: AVG 0.300908 MAX 0.327175 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20301.1 LOAD: AVG 0.300908 MAX 0.327175 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20301.1 LOAD: AVG 0.300908 MAX 0.317201 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20301.1 LDB: =============== DONE WITH MIGRATION ================ 20301.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44859500 227.46 -421.622 -40.125 -421.622 -45.5184 -7.04385 -40.125 -7.04385 -283.468 GPRESSURE: 44859500 345.946 -400.318 84.782 -646.112 -91.2146 -131.974 64.8886 184.808 -304.648 PRESSAVG: 44859500 -30.0812 5.7827 -35.016 5.7827 2.11565 -42.2416 -35.016 -42.2416 3.39668 GPRESSAVG: 44859500 -28.9398 7.36248 -36.3048 6.31612 4.41739 -44.1995 -35.7758 -44.2644 1.47605 TIMING: 44859500 CPU: 20302.2, 0.00851575/step Wall: 20302.2, 0.00851575/step, 12.1598 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44859500 1867.3175 10438.9172 6823.6108 77.9975 -67572.3116 -775.7051 0.0000 0.0000 21758.9846 -27381.1891 307.5347 -49140.1737 -27209.4516 308.7579 -33.8420 -16.6388 309187.0626 -8.1896 -7.6821 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: 44860000 -341.964 -282.502 20.5663 -282.502 -497.221 -53.1448 20.5663 -53.1448 609.904 GPRESSURE: 44860000 -361.093 -306.858 -72.3945 -123.391 -369.075 237.777 -132.718 -226.998 531.131 PRESSAVG: 44860000 -46.9351 -15.6081 -108.422 -15.6081 61.9298 -21.6754 -108.422 -21.6754 -19.7971 GPRESSAVG: 44860000 -45.3383 -15.872 -108.308 -17.1224 63.7091 -23.6136 -108.009 -20.5989 -19.9525 TIMING: 44860000 CPU: 20306.5, 0.00852207/step Wall: 20306.5, 0.00852207/step, 12.1676 hours remaining, 3868.847656 MB of memory 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 1853.5782 10384.1033 6837.7089 82.5713 -67549.6797 -676.0395 0.0000 0.0000 21579.5135 -27488.2440 304.9981 -49067.7575 -27324.0880 308.4321 -76.4272 -66.3458 310274.7601 -1.6008 -0.5272 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44860000 PRESSURE: 44860500 -473.525 -222.585 160.376 -222.585 -573.377 328.158 160.376 328.158 -366.124 GPRESSURE: 44860500 -509.968 139.929 78.0514 -366.595 -580.106 435.113 35.9752 430.877 -223.365 PRESSAVG: 44860500 -97.4928 -14.8859 -3.64513 -14.8859 100.875 -54.8095 -3.64513 -54.8095 -11.7724 GPRESSAVG: 44860500 -97.6589 -12.3735 -3.45177 -15.7623 98.1261 -54.6063 -4.58083 -56.9277 -11.7625 TIMING: 44860500 CPU: 20310.7, 0.0084786/step Wall: 20310.7, 0.0084786/step, 12.1044 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44860500 1895.2712 10250.5651 6854.4915 77.6098 -67870.3361 -589.0703 0.0000 0.0000 21869.8331 -27511.6356 309.1014 -49381.4687 -27331.7691 308.8352 -471.0087 -437.8129 311389.9702 -2.7967 -3.7651 LDB: ============= START OF LOAD BALANCING ============== 20314.4 LDB: ============== END OF LOAD BALANCING =============== 20314.4 LDB: =============== DONE WITH MIGRATION ================ 20314.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20314.7 LDB: Largest compute 3195 load 0.041473 is 13.8% of average load 0.300952 LDB: Average compute 0.010259 is 3.4% of average load 0.300952 LDB: TIME 20314.7 LOAD: AVG 0.300952 MAX 0.324507 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20314.7 LOAD: AVG 0.300952 MAX 0.324507 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20314.7 LOAD: AVG 0.300952 MAX 0.317174 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20314.8 LDB: =============== DONE WITH MIGRATION ================ 20314.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44861000 247.7 -363.594 103.766 -363.594 252.278 -267.241 103.766 -267.241 46.6993 GPRESSURE: 44861000 280.702 -455.831 154.495 -244.087 276.278 -195.829 25.2265 -103.319 64.535 PRESSAVG: 44861000 -80.2684 -64.8581 16.6172 -64.8581 96.6562 -65.9671 16.6172 -65.9671 21.3594 GPRESSAVG: 44861000 -81.7312 -67.3382 16.9474 -65.7436 97.1899 -65.078 16.3599 -64.2238 21.9514 TIMING: 44861000 CPU: 20315, 0.00854916/step Wall: 20315, 0.00854916/step, 12.2039 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44861000 1872.7989 10502.0192 6870.5935 75.5511 -68101.7626 -471.0685 0.0000 0.0000 21976.4947 -27275.3737 310.6089 -49251.8684 -27100.3414 309.7543 182.2258 207.1716 311760.0721 12.5824 12.4701 PRESSURE: 44861500 -287.88 15.924 264.557 15.924 184.812 55.989 264.557 55.989 66.8031 GPRESSURE: 44861500 -269.313 -4.23872 340.454 -60.7955 344.673 108.988 320.628 -82.7818 1.76991 PRESSAVG: 44861500 -36.4041 -9.53476 -7.92658 -9.53476 62.7393 -68.5748 -7.92658 -68.5748 9.571 GPRESSAVG: 44861500 -36.6879 -11.2273 -8.93955 -8.84368 65.0246 -67.3794 -9.07062 -68.3288 9.12217 TIMING: 44861500 CPU: 20319.2, 0.0084945/step Wall: 20319.2, 0.0084945/step, 12.1247 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44861500 1913.8706 10424.6685 6886.5242 73.5533 -67673.5299 -675.3222 0.0000 0.0000 21939.8144 -27110.4211 310.0905 -49050.2355 -26933.6794 311.1113 -12.0882 25.7101 309690.5090 11.9687 12.4863 PRESSURE: 44862000 -315.423 212.888 -286.292 212.888 -1031 23.4213 -286.292 23.4213 -14.8028 GPRESSURE: 44862000 -394.975 194.022 -236.926 67.7191 -885.235 3.85782 -378.272 -192.014 21.3043 PRESSAVG: 44862000 -59.5207 -18.2499 -13.4336 -18.2499 -9.88616 -70.4557 -13.4336 -70.4557 -33.5121 GPRESSAVG: 44862000 -61.9894 -15.5849 -14.9948 -18.7528 -11.3038 -72.574 -13.2362 -73.2975 -33.4326 TIMING: 44862000 CPU: 20323.5, 0.00849562/step Wall: 20323.5, 0.00849562/step, 12.1251 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44862000 1857.3550 10300.3196 6879.5167 74.4435 -67368.9995 -736.5128 0.0000 0.0000 22026.7416 -26967.1358 311.3191 -48993.8774 -26796.8437 311.8467 -453.7436 -419.6353 312496.7108 -34.3063 -35.5752 LDB: ============= START OF LOAD BALANCING ============== 20328 LDB: ============== END OF LOAD BALANCING =============== 20328 LDB: =============== DONE WITH MIGRATION ================ 20328 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20328.3 LDB: Largest compute 2961 load 0.040935 is 13.6% of average load 0.299902 LDB: Average compute 0.010233 is 3.4% of average load 0.299902 LDB: TIME 20328.3 LOAD: AVG 0.299902 MAX 0.330971 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20328.3 LOAD: AVG 0.299902 MAX 0.330971 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20328.3 LOAD: AVG 0.299902 MAX 0.316369 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20328.3 LDB: =============== DONE WITH MIGRATION ================ 20328.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44862500 -318.278 149.735 138.713 149.735 -522.328 49.0006 138.713 49.0006 304.516 GPRESSURE: 44862500 -181.169 380.81 205.003 79.2574 -542.472 108.597 138.785 -186.549 287.573 PRESSAVG: 44862500 -6.86848 -17.4008 15.6954 -17.4008 19.9008 -86.8688 15.6954 -86.8688 14.6792 GPRESSAVG: 44862500 -6.92555 -17.6876 16.3394 -19.5884 20.0271 -86.5332 16.193 -84.3164 16.3137 TIMING: 44862500 CPU: 20327.7, 0.00848164/step Wall: 20327.7, 0.00848164/step, 12.104 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44862500 1863.7001 10216.7069 6849.6204 94.6629 -67539.1122 -706.8917 0.0000 0.0000 22039.2291 -27182.0844 311.4956 -49221.3135 -27005.7739 311.7508 -178.6964 -145.3557 311315.0564 9.2372 9.8051 PRESSURE: 44863000 -93.8862 -422.13 -346.796 -422.13 0.0322811 -275.474 -346.796 -275.474 -55.923 GPRESSURE: 44863000 -209.633 -263.861 -401.761 -315.129 -117.623 -368.331 -347.298 -243.465 174.65 PRESSAVG: 44863000 36.6465 -4.59234 -45.0171 -4.59234 -40.3282 -23.9262 -45.0171 -23.9262 8.40326 GPRESSAVG: 44863000 34.4438 -3.75597 -43.9454 -2.02378 -40.2287 -22.8657 -46.5854 -24.6467 7.78399 TIMING: 44863000 CPU: 20332, 0.00846445/step Wall: 20332, 0.00846445/step, 12.0783 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44863000 1802.3566 10293.3825 6846.1908 81.9916 -67879.0084 -610.5276 0.0000 0.0000 21796.9021 -27668.7123 308.0706 -49465.6144 -27492.0994 309.5287 -49.9256 -50.8689 310415.4838 1.5739 0.6663 PRESSURE: 44863500 692.141 -22.2445 -183.332 -22.2445 391.164 -371.684 -183.332 -371.684 -217.079 GPRESSURE: 44863500 746.774 -72.3904 -194.085 15.5854 542.818 -343.471 -288.25 -120.509 -253.019 PRESSAVG: 44863500 12.7163 -13.7552 -8.9316 -13.7552 51.2363 -43.0658 -8.9316 -43.0658 -3.14522 GPRESSAVG: 44863500 13.3423 -15.2234 -11.2739 -15.1947 50.5883 -42.3931 -8.92463 -43.3146 -3.22161 TIMING: 44863500 CPU: 20336.2, 0.0084862/step Wall: 20336.2, 0.0084862/step, 12.1082 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44863500 1830.8778 10397.4779 6875.2358 89.4833 -67793.5971 -567.5055 0.0000 0.0000 22040.3159 -27127.7119 311.5109 -49168.0278 -26948.8120 309.3118 288.7419 345.5242 310562.7192 20.2691 20.2363 LDB: ============= START OF LOAD BALANCING ============== 20341.5 LDB: ============== END OF LOAD BALANCING =============== 20341.5 LDB: =============== DONE WITH MIGRATION ================ 20341.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20341.9 LDB: Largest compute 87 load 0.041165 is 13.8% of average load 0.299316 LDB: Average compute 0.010219 is 3.4% of average load 0.299316 LDB: TIME 20341.9 LOAD: AVG 0.299316 MAX 0.323584 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20341.9 LOAD: AVG 0.299316 MAX 0.323584 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20341.9 LOAD: AVG 0.299316 MAX 0.315433 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20341.9 LDB: =============== DONE WITH MIGRATION ================ 20341.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44864000 -202.965 191.154 261.486 191.154 -770.607 -108.844 261.486 -108.844 157.184 GPRESSURE: 44864000 -329.163 218.313 215.382 151.168 -692.999 -54.7291 297.694 69.7978 236.577 PRESSAVG: 44864000 36.9906 -16.1001 -58.6105 -16.1001 -32.23 -1.45506 -58.6105 -1.45506 -17.8624 GPRESSAVG: 44864000 35.0004 -15.7658 -58.6828 -18.3681 -30.2566 -2.47581 -56.7713 -2.3339 -19.632 TIMING: 44864000 CPU: 20340.4, 0.00846113/step Wall: 20340.4, 0.00846113/step, 12.0712 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44864000 1858.9458 10246.8767 6908.4679 83.7728 -67968.2791 -566.9163 0.0000 0.0000 21776.4289 -27660.7033 307.7812 -49437.1322 -27492.0908 310.4546 -272.1293 -261.8616 310833.6611 -4.3673 -4.9627 PRESSURE: 44864500 -582.155 -234.643 226.888 -234.643 282.806 -733.416 226.888 -733.416 -274.553 GPRESSURE: 44864500 -318.33 -221.793 125.045 -128.06 149.522 -576.701 371.266 -470.508 -336.13 PRESSAVG: 44864500 -20.8286 -8.32329 -26.2427 -8.32329 33.0016 -2.53139 -26.2427 -2.53139 17.3825 GPRESSAVG: 44864500 -20.9647 -9.56487 -25.7358 -9.16584 33.2595 -3.22728 -25.7185 -1.75067 16.476 TIMING: 44864500 CPU: 20344.7, 0.00846232/step Wall: 20344.7, 0.00846231/step, 12.0717 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44864500 1890.7632 10302.7844 6945.9074 81.9581 -67940.8010 -496.8883 0.0000 0.0000 21809.3224 -27406.9537 308.2462 -49216.2761 -27239.8267 309.0358 -191.3007 -168.3126 309935.5747 9.8518 9.5903 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: 44865000 -428.787 6.43739 191.895 6.43739 -513.338 -18.1357 191.895 -18.1357 340.877 GPRESSURE: 44865000 -355.246 150.483 134.59 -129.363 -603.052 -21.8647 98.7516 -84.2011 311.244 PRESSAVG: 44865000 3.20491 11.666 18.4381 11.666 22.7865 17.1093 18.4381 17.1093 -9.54286 GPRESSAVG: 44865000 5.31173 11.3194 17.2809 12.9875 22.9808 17.8385 20.7009 16.3959 -7.50682 TIMING: 44865000 CPU: 20348.9, 0.00846559/step Wall: 20348.9, 0.00846559/step, 12.0752 hours remaining, 3868.847656 MB of memory 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 1855.2898 10409.0511 6886.6506 81.7704 -67545.6961 -637.6557 0.0000 0.0000 21857.3636 -27093.2264 308.9252 -48950.5899 -26935.1912 310.5108 -200.4158 -215.6847 310740.9128 5.4828 6.9286 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44865000 PRESSURE: 44865500 277.821 228.801 -50.8683 228.801 421.049 -407.176 -50.8683 -407.176 177.904 GPRESSURE: 44865500 202.9 216.134 67.4192 106.259 557.178 -267.006 -146.614 -541.007 138.187 PRESSAVG: 44865500 -3.56493 46.3235 66.1955 46.3235 31.3582 -20.6151 66.1955 -20.6151 15.4853 GPRESSAVG: 44865500 -3.73174 47.6931 66.571 44.0833 29.9924 -20.9094 65.6631 -19.0271 16.709 TIMING: 44865500 CPU: 20353.1, 0.00845316/step Wall: 20353.1, 0.00845316/step, 12.0563 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44865500 1917.5515 10328.3438 6862.0285 83.9718 -67950.1725 -377.7855 0.0000 0.0000 21958.1605 -27177.9019 310.3498 -49136.0625 -27010.7903 310.7344 292.2583 299.4215 310297.0753 14.4262 14.3232 LDB: ============= START OF LOAD BALANCING ============== 20355.1 LDB: ============== END OF LOAD BALANCING =============== 20355.1 LDB: =============== DONE WITH MIGRATION ================ 20355.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20355.4 LDB: Largest compute 89 load 0.043960 is 14.7% of average load 0.300051 LDB: Average compute 0.010240 is 3.4% of average load 0.300051 LDB: TIME 20355.4 LOAD: AVG 0.300051 MAX 0.323783 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20355.4 LOAD: AVG 0.300051 MAX 0.323783 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20355.4 LOAD: AVG 0.300051 MAX 0.316336 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20355.5 LDB: =============== DONE WITH MIGRATION ================ 20355.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44866000 589.416 -96.8453 113.981 -96.8453 682.585 138.236 113.981 138.236 268.251 GPRESSURE: 44866000 680.39 -190.217 178.567 -267.29 638.762 132.172 240.65 34.6727 170.53 PRESSAVG: 44866000 16.4411 16.8937 37.9579 16.8937 32.035 -29.5743 37.9579 -29.5743 -43.3926 GPRESSAVG: 44866000 17.2124 16.2716 37.1208 18.239 33.2833 -29.6328 38.2734 -31.3281 -41.6001 TIMING: 44866000 CPU: 20357.4, 0.0084678/step Wall: 20357.4, 0.0084678/step, 12.076 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44866000 1926.8376 10363.8985 6857.7386 70.1983 -67913.0825 -418.0040 0.0000 0.0000 22021.1657 -27091.2478 311.2403 -49112.4135 -26923.5446 310.3436 513.4173 496.5610 311222.2953 1.6945 2.9652 PRESSURE: 44866500 -521.741 112.417 295.441 112.417 542.927 55.3062 295.441 55.3062 230.265 GPRESSURE: 44866500 -481.978 -65.9976 397.027 78.1894 629.589 120.229 374.602 137.104 198.48 PRESSAVG: 44866500 -13.6598 -28.3738 58.1072 -28.3738 23.8777 10.4008 58.1072 10.4008 0.185257 GPRESSAVG: 44866500 -13.6756 -27.3967 57.518 -27.9639 23.7425 9.43636 58.7605 10.0498 0.309176 TIMING: 44866500 CPU: 20361.6, 0.00844024/step Wall: 20361.6, 0.00844024/step, 12.0356 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44866500 1869.8833 10304.5033 6894.0685 89.6781 -68057.6925 -356.3122 0.0000 0.0000 21999.5491 -27256.3224 310.9348 -49255.8715 -27079.2327 310.4101 83.8170 115.3635 310315.3443 3.4677 3.4587 PRESSURE: 44867000 9.40634 -78.0244 240.441 -78.0244 387.578 346.888 240.441 346.888 60.8777 GPRESSURE: 44867000 75.4075 46.4219 69.8059 -210.812 311.129 374.192 318.357 335.181 140.705 PRESSAVG: 44867000 9.33216 -23.1671 12.0796 -23.1671 40.1317 -21.8497 12.0796 -21.8497 -19.5311 GPRESSAVG: 44867000 9.53147 -23.5846 10.8499 -21.0644 39.3782 -21.0705 11.2665 -21.2072 -19.6361 TIMING: 44867000 CPU: 20365.8, 0.00850851/step Wall: 20365.8, 0.00850851/step, 12.1317 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44867000 1889.6999 10246.9146 6838.0010 90.7608 -67710.0441 -603.6307 0.0000 0.0000 21946.4482 -27301.8502 310.1842 -49248.2984 -27120.8217 310.6116 152.6205 175.7471 310614.7067 9.9776 9.7578 LDB: ============= START OF LOAD BALANCING ============== 20368.6 LDB: ============== END OF LOAD BALANCING =============== 20368.6 LDB: =============== DONE WITH MIGRATION ================ 20368.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20369 LDB: Largest compute 2882 load 0.042320 is 14.1% of average load 0.299412 LDB: Average compute 0.010224 is 3.4% of average load 0.299412 LDB: TIME 20369 LOAD: AVG 0.299412 MAX 0.321743 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20369 LOAD: AVG 0.299412 MAX 0.321743 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20369 LOAD: AVG 0.299412 MAX 0.31585 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20369 LDB: =============== DONE WITH MIGRATION ================ 20369 Info: useSync: 1 useProxySync: 0 PRESSURE: 44867500 -427.405 -62.2072 190.787 -62.2072 95.2682 -278.473 190.787 -278.473 -504.782 GPRESSURE: 44867500 -404.701 -31.3885 270.583 -83.2281 63.5357 -453.278 132.484 -358.978 -393.375 PRESSAVG: 44867500 43.2486 -27.0904 -13.614 -27.0904 -13.2876 -61.2152 -13.614 -61.2152 3.23164 GPRESSAVG: 44867500 41.22 -29.3516 -12.2953 -27.2278 -13.2428 -60.206 -14.1694 -60.5433 3.85944 TIMING: 44867500 CPU: 20370.1, 0.00848011/step Wall: 20370.1, 0.00848011/step, 12.09 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44867500 1830.7055 10269.5467 6860.3671 93.6387 -67668.4856 -717.4334 0.0000 0.0000 22155.0475 -27176.6134 313.1325 -49331.6609 -27003.9750 309.8343 -278.9729 -244.8466 312013.1006 11.0642 10.6122 PRESSURE: 44868000 345.152 88.0743 459.477 88.0743 143.977 16.0062 459.477 16.0062 329.125 GPRESSURE: 44868000 292.377 -21.3552 295.035 -17.8327 292.312 -59.0869 193.224 49.6447 242.713 PRESSAVG: 44868000 62.8861 -12.6854 79.7454 -12.6854 0.387761 -103.853 79.7454 -103.853 8.31472 GPRESSAVG: 44868000 64.5041 -11.8495 80.4941 -13.2382 1.52811 -104.033 79.5819 -104.978 7.49356 TIMING: 44868000 CPU: 20374.3, 0.00845963/step Wall: 20374.3, 0.00845963/step, 12.0597 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44868000 1850.7800 10449.1712 6841.5025 77.9359 -67908.8822 -587.4343 0.0000 0.0000 21864.5488 -27412.3782 309.0267 -49276.9270 -27236.4186 311.1563 272.7511 275.8005 311372.2278 23.8629 24.5086 PRESSURE: 44868500 -582.453 59.5731 320.847 59.5731 536.767 -292.53 320.847 -292.53 -199.402 GPRESSURE: 44868500 -359.7 248.217 277.951 56.5185 320.209 -91.8709 342.093 -216.007 -129.521 PRESSAVG: 44868500 -16.6617 -10.2097 0.341596 -10.2097 -29.9482 -11.7285 0.341596 -11.7285 -19.5726 GPRESSAVG: 44868500 -17.9476 -8.08373 1.24494 -10.6919 -28.5546 -11.1314 1.25739 -9.45069 -20.0214 TIMING: 44868500 CPU: 20378.5, 0.00841769/step Wall: 20378.5, 0.00841769/step, 11.9987 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44868500 1796.3769 10426.3434 6877.5230 81.3751 -67580.3904 -766.9036 0.0000 0.0000 21878.2696 -27287.4060 309.2206 -49165.6756 -27118.4092 309.5964 -81.6958 -56.3375 310956.3841 -22.0608 -22.1745 LDB: ============= START OF LOAD BALANCING ============== 20382.2 LDB: ============== END OF LOAD BALANCING =============== 20382.2 LDB: =============== DONE WITH MIGRATION ================ 20382.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20382.5 LDB: Largest compute 128 load 0.044417 is 14.8% of average load 0.300062 LDB: Average compute 0.010266 is 3.4% of average load 0.300062 LDB: TIME 20382.5 LOAD: AVG 0.300062 MAX 0.327954 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20382.5 LOAD: AVG 0.300062 MAX 0.327954 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20382.5 LOAD: AVG 0.300062 MAX 0.316445 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20382.5 LDB: =============== DONE WITH MIGRATION ================ 20382.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44869000 -139.038 -102.316 124.782 -102.316 18.8931 -212.302 124.782 -212.302 -309.943 GPRESSURE: 44869000 -51.6741 -217.121 63.0937 -74.0087 -43.0674 -166.516 246.088 -145.253 -320.209 PRESSAVG: 44869000 -35.1249 -52.6736 25.0927 -52.6736 43.9087 -1.37561 25.0927 -1.37561 20.166 GPRESSAVG: 44869000 -33.5958 -53.5627 23.6765 -51.6003 43.559 -2.436 25.0207 -1.49005 18.9514 TIMING: 44869000 CPU: 20382.7, 0.00843995/step Wall: 20382.7, 0.00843995/step, 12.0293 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44869000 1892.0334 10331.6360 6891.7600 82.6370 -68121.1220 -551.0334 0.0000 0.0000 21831.0459 -27643.0431 308.5532 -49474.0890 -27470.7290 309.0643 -143.3626 -138.3167 311314.7538 9.6500 9.6382 PRESSURE: 44869500 -295.007 -66.4456 57.3229 -66.4456 -379.586 -157.279 57.3229 -157.279 294.868 GPRESSURE: 44869500 -148.972 76.7988 8.66169 -41.4605 -440.149 -79.4427 30.1508 -108.058 214.13 PRESSAVG: 44869500 -7.85899 -11.6975 1.40677 -11.6975 69.5804 41.1881 1.40677 41.1881 -7.01644 GPRESSAVG: 44869500 -9.38047 -10.6291 1.08028 -10.9019 68.5225 41.166 -0.194767 41.3983 -5.40163 TIMING: 44869500 CPU: 20387, 0.00844528/step Wall: 20387, 0.00844528/step, 12.0357 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44869500 1862.4761 10327.6379 6868.8469 84.5699 -67549.3937 -909.4040 0.0000 0.0000 21899.8750 -27415.3918 309.5260 -49315.2668 -27245.6786 309.0932 -126.5749 -124.9969 310796.0049 18.2350 17.9135 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: 44870000 727.341 65.6265 -82.6604 65.6265 347.53 -107.4 -82.6604 -107.4 267.088 GPRESSURE: 44870000 524.182 -94.5455 -245.062 -82.7216 512.313 -124.603 -45.8998 -252.049 356.265 PRESSAVG: 44870000 19.4878 -30.4441 -113.87 -30.4441 -31.4407 86.9899 -113.87 86.9899 -10.1852 GPRESSAVG: 44870000 19.1312 -29.6768 -114.086 -30.2293 -30.876 85.7995 -112.818 88.0654 -10.5492 TIMING: 44870000 CPU: 20391.2, 0.00846807/step Wall: 20391.2, 0.00846808/step, 12.067 hours remaining, 3868.847656 MB of memory 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 1859.8545 10466.3996 6864.8829 87.5915 -67864.1256 -490.2696 0.0000 0.0000 21834.6903 -27240.9765 308.6047 -49075.6668 -27075.6811 310.3443 447.3194 464.2534 310037.2160 -7.3793 -7.4313 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44870000 LDB: ============= START OF LOAD BALANCING ============== 20395.7 LDB: ============== END OF LOAD BALANCING =============== 20395.7 LDB: =============== DONE WITH MIGRATION ================ 20395.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20396 LDB: Largest compute 2961 load 0.045544 is 15.2% of average load 0.299655 LDB: Average compute 0.010261 is 3.4% of average load 0.299655 LDB: TIME 20396 LOAD: AVG 0.299655 MAX 0.327793 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20396 LOAD: AVG 0.299655 MAX 0.327793 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20396 LOAD: AVG 0.299655 MAX 0.315905 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20396 LDB: =============== DONE WITH MIGRATION ================ 20396 Info: useSync: 1 useProxySync: 0 PRESSURE: 44870500 43.1067 -181.399 -114.92 -181.399 -83.3456 -440.579 -114.92 -440.579 -282.807 GPRESSURE: 44870500 31.939 -125.089 -240.031 -307.947 -94.0976 -413.765 -149.304 -153.214 -231.29 PRESSAVG: 44870500 -3.23141 -53.4353 -80.7242 -53.4353 1.19658 -35.7229 -80.7242 -35.7229 9.41623 GPRESSAVG: 44870500 -2.81284 -52.4772 -80.2473 -49.0874 1.75827 -36.1306 -83.8452 -35.7129 9.47293 TIMING: 44870500 CPU: 20395.4, 0.00846298/step Wall: 20395.4, 0.00846298/step, 12.0586 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44870500 1942.8281 10452.2986 6874.0685 93.6230 -67628.3130 -615.2670 0.0000 0.0000 21987.9230 -26892.8387 310.7704 -48880.7618 -26721.3376 310.5757 -107.6820 -97.8162 309982.4729 2.4605 2.8061 PRESSURE: 44871000 -643.187 -229.223 -522.582 -229.223 473.064 -63.8068 -522.582 -63.8068 -29.558 GPRESSURE: 44871000 -583.239 -241.585 -392.146 -410.246 593.503 40.8114 -332.481 -324.404 -169.512 PRESSAVG: 44871000 -7.91346 -20.2833 4.50638 -20.2833 2.3469 -10.2326 4.50638 -10.2326 23.3914 GPRESSAVG: 44871000 -7.82056 -20.8407 3.84559 -20.1844 2.80689 -10.7543 6.37058 -10.5215 25.2286 TIMING: 44871000 CPU: 20399.6, 0.00841292/step Wall: 20399.6, 0.00841292/step, 11.9861 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44871000 1858.6988 10352.7000 6880.7705 77.3782 -67606.3091 -682.6647 0.0000 0.0000 21938.4059 -27181.0205 310.0706 -49119.4264 -27012.1342 311.4858 -66.5603 -53.0826 309842.7141 5.9416 6.7383 PRESSURE: 44871500 -794.023 -168.606 17.4935 -168.606 -93.1448 -365.02 17.4935 -365.02 -442.299 GPRESSURE: 44871500 -631.745 -31.6991 100.254 -142.017 -85.0432 -196.349 -84.7169 -594.806 -446.382 PRESSAVG: 44871500 -66.3382 -38.5775 0.474397 -38.5775 81.82 -9.97377 0.474397 -9.97377 13.7622 GPRESSAVG: 44871500 -67.8759 -40.2866 2.66244 -36.9384 82.4018 -10.1409 0.0398442 -10.2977 12.655 TIMING: 44871500 CPU: 20403.9, 0.00844694/step Wall: 20403.9, 0.00844694/step, 12.0334 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44871500 1807.6965 10274.7738 6847.8580 83.3222 -67683.5854 -695.0409 0.0000 0.0000 21926.3722 -27438.6037 309.9005 -49364.9759 -27261.4654 309.6161 -443.1555 -387.7234 310419.1467 9.7480 9.0603 LDB: ============= START OF LOAD BALANCING ============== 20409.2 LDB: ============== END OF LOAD BALANCING =============== 20409.2 LDB: =============== DONE WITH MIGRATION ================ 20409.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20409.6 LDB: Largest compute 3258 load 0.043960 is 14.7% of average load 0.299205 LDB: Average compute 0.010241 is 3.4% of average load 0.299205 LDB: TIME 20409.6 LOAD: AVG 0.299205 MAX 0.325959 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20409.6 LOAD: AVG 0.299205 MAX 0.325959 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20409.6 LOAD: AVG 0.299205 MAX 0.3156 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20409.6 LDB: =============== DONE WITH MIGRATION ================ 20409.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44872000 191.201 -41.4061 91.8654 -41.4061 138.507 -56.0172 91.8654 -56.0172 71.7025 GPRESSURE: 44872000 126.34 -83.0356 220.745 -121.363 254.903 -210.53 225.171 -47.651 133.793 PRESSAVG: 44872000 -56.2557 -20.2791 -32.207 -20.2791 37.6162 -13.3139 -32.207 -13.3139 -1.57961 GPRESSAVG: 44872000 -56.9434 -19.3152 -32.6036 -21.2399 37.4803 -15.5612 -30.6218 -10.891 -3.2737 TIMING: 44872000 CPU: 20408.1, 0.00852042/step Wall: 20408.1, 0.00852042/step, 12.1369 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44872000 1903.5381 10287.3895 6927.6024 92.6209 -67550.8795 -569.7409 0.0000 0.0000 21821.2180 -27088.2517 308.4143 -48909.4696 -26926.5461 308.9303 133.8034 171.6787 310451.9853 -6.7397 -7.5789 PRESSURE: 44872500 -55.7171 -164.042 -37.1595 -164.042 -1.97199 -123.554 -37.1595 -123.554 62.1701 GPRESSURE: 44872500 17.3798 -179.867 -115.241 -202.495 -140.323 -17.7389 -154.994 -161.79 142.802 PRESSAVG: 44872500 -36.7408 -24.0164 49.4008 -24.0164 -24.1002 -35.3023 49.4008 -35.3023 -14.8071 GPRESSAVG: 44872500 -33.6904 -24.1805 48.3031 -22.204 -25.9697 -33.9121 51.2002 -36.4281 -15.3293 TIMING: 44872500 CPU: 20412.3, 0.00843412/step Wall: 20412.3, 0.00843412/step, 12.0128 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44872500 1822.6054 10408.9179 6929.1412 80.3006 -67582.1315 -692.3717 0.0000 0.0000 21931.8753 -27101.6628 309.9783 -49033.5380 -26933.3945 310.7135 1.4937 6.6196 311528.9981 -25.2160 -24.9964 PRESSURE: 44873000 187.462 259.099 49.1441 259.099 -91.5862 61.6897 49.1441 61.6897 740.312 GPRESSURE: 44873000 282.62 156.518 0.887388 304.788 -37.4726 -9.96227 -43.3564 71.5482 584.721 PRESSAVG: 44873000 -16.501 -15.0945 -29.0833 -15.0945 41.0395 -72.9333 -29.0833 -72.9333 3.83057 GPRESSAVG: 44873000 -17.0168 -12.6906 -27.9586 -13.8063 40.0832 -72.3899 -28.7746 -73.637 2.99338 TIMING: 44873000 CPU: 20416.6, 0.00844777/step Wall: 20416.6, 0.00844777/step, 12.031 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44873000 1868.2662 10332.0807 6861.8365 87.4228 -67966.8027 -509.1258 0.0000 0.0000 21748.7774 -27577.5449 307.3904 -49326.3223 -27409.0717 309.3138 278.7292 276.6229 312494.9641 9.4564 8.6866 PRESSURE: 44873500 -324.653 -237.649 -48.8829 -237.649 -865.165 1.33574 -48.8829 1.33574 -10.1248 GPRESSURE: 44873500 -312.513 -183.972 -56.0656 -211.063 -703.315 -49.4064 19.3029 -68.4683 -156.012 PRESSAVG: 44873500 20.444 -70.152 -34.4507 -70.152 -66.3717 -11.6766 -34.4507 -11.6766 -26.7534 GPRESSAVG: 44873500 19.2907 -68.7685 -33.5573 -72.229 -67.0816 -12.5531 -35.008 -11.0061 -25.7595 TIMING: 44873500 CPU: 20420.8, 0.00844815/step Wall: 20420.8, 0.00844815/step, 12.0304 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44873500 1880.1424 10283.0306 6867.0499 85.2724 -67880.9733 -502.9429 0.0000 0.0000 22098.7834 -27169.6376 312.3373 -49268.4210 -26989.2696 309.3477 -399.9809 -390.6134 312755.4055 -24.2271 -24.5168 LDB: ============= START OF LOAD BALANCING ============== 20422.7 LDB: ============== END OF LOAD BALANCING =============== 20422.7 LDB: =============== DONE WITH MIGRATION ================ 20422.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20423.1 LDB: Largest compute 2961 load 0.043415 is 14.6% of average load 0.298292 LDB: Average compute 0.010176 is 3.4% of average load 0.298292 LDB: TIME 20423.1 LOAD: AVG 0.298292 MAX 0.320751 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20423.1 LOAD: AVG 0.298292 MAX 0.320751 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20423.1 LOAD: AVG 0.298292 MAX 0.314249 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20423.1 LDB: =============== DONE WITH MIGRATION ================ 20423.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44874000 786.407 -138.616 49.4299 -138.616 387.71 101.381 49.4299 101.381 -176.503 GPRESSURE: 44874000 640.338 -114.892 -27.7693 -151.028 319.04 -9.28703 40.2794 164.797 38.2376 PRESSAVG: 44874000 20.074 -26.1728 15.501 -26.1728 -45.0494 -23.7575 15.501 -23.7575 12.5619 GPRESSAVG: 44874000 21.9485 -26.2914 14.1611 -26.7608 -45.5906 -25.6649 15.7699 -22.9733 11.9526 TIMING: 44874000 CPU: 20425, 0.00843661/step Wall: 20425, 0.00843661/step, 12.0128 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44874000 1846.3526 10403.8939 6903.7150 101.4636 -67965.9820 -512.8678 0.0000 0.0000 21896.6598 -27326.7648 309.4806 -49223.4246 -27158.8799 310.2220 332.5380 332.5386 311058.3241 -4.1379 -3.8965 PRESSURE: 44874500 253.97 171.42 -38.8697 171.42 484.058 -260.209 -38.8697 -260.209 510.224 GPRESSURE: 44874500 239.921 231.076 124.718 -8.35574 372.727 -489.131 -234.555 -184.854 593.201 PRESSAVG: 44874500 -13.4607 -29.9883 -1.64944 -29.9883 24.1674 29.3934 -1.64944 29.3934 -40.3741 GPRESSAVG: 44874500 -14.9788 -30.8713 -2.28375 -29.9098 23.6694 32.149 -0.77392 27.8685 -40.6899 TIMING: 44874500 CPU: 20429.2, 0.0084522/step Wall: 20429.2, 0.0084522/step, 12.0338 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44874500 1869.4340 10467.4729 6822.6092 89.5779 -67649.8585 -639.8906 0.0000 0.0000 21932.5472 -27108.1080 309.9878 -49040.6552 -26934.6872 311.2789 416.0842 401.9498 311193.9756 -9.8892 -10.6665 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: 44875000 218.826 227.159 -60.9988 227.159 -178.016 -113.667 -60.9988 -113.667 427.977 GPRESSURE: 44875000 97.1544 384.852 -138.665 81.2575 -105.076 -223.922 -259.48 -88.6218 555.32 PRESSAVG: 44875000 36.5469 -3.88495 -60.6048 -3.88495 -15.3729 -14.3088 -60.6048 -14.3088 -5.81483 GPRESSAVG: 44875000 35.3937 -0.907954 -60.4228 -3.76195 -14.0644 -13.882 -60.3556 -17.5979 -5.90583 TIMING: 44875000 CPU: 20433.5, 0.00851027/step Wall: 20433.5, 0.00851028/step, 12.1153 hours remaining, 3868.847656 MB of memory 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 1833.4736 10469.9675 6837.9385 78.4997 -67732.5557 -581.7898 0.0000 0.0000 21871.6729 -27222.7932 309.1274 -49094.4661 -27055.8933 310.8916 156.2625 182.4662 311004.9779 5.1197 5.1412 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44875000 LDB: ============= START OF LOAD BALANCING ============== 20436.3 LDB: ============== END OF LOAD BALANCING =============== 20436.3 LDB: =============== DONE WITH MIGRATION ================ 20436.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20436.6 LDB: Largest compute 2961 load 0.042397 is 14.1% of average load 0.300153 LDB: Average compute 0.010241 is 3.4% of average load 0.300153 LDB: TIME 20436.6 LOAD: AVG 0.300153 MAX 0.323311 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20436.6 LOAD: AVG 0.300153 MAX 0.323311 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20436.7 LOAD: AVG 0.300153 MAX 0.316536 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20436.7 LDB: =============== DONE WITH MIGRATION ================ 20436.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44875500 -224.099 132.163 36.8939 132.163 -535.374 -246.434 36.8939 -246.434 -64.9321 GPRESSURE: 44875500 -298.152 139.192 9.72759 283.047 -412.43 -207.111 37.8305 -209.876 -59.0179 PRESSAVG: 44875500 6.59889 55.7048 -32.1061 55.7048 63.0176 -17.9728 -32.1061 -17.9728 26.9585 GPRESSAVG: 44875500 8.56277 54.615 -33.8377 55.8055 59.8596 -17.9252 -31.4443 -18.4694 28.7647 TIMING: 44875500 CPU: 20437.7, 0.00849916/step Wall: 20437.7, 0.00849916/step, 12.0983 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44875500 1905.4144 10384.4552 6922.2801 89.1255 -67839.0386 -702.1418 0.0000 0.0000 21936.7680 -27303.1373 310.0474 -49239.9053 -27132.0269 309.9726 -274.8019 -256.5332 310870.6199 32.1917 32.3957 PRESSURE: 44876000 -316.201 -15.8978 -87.9978 -15.8978 -417.554 148.191 -87.9978 148.191 21.89 GPRESSURE: 44876000 -410.533 -92.9542 -164.36 78.3693 -467.567 189.183 55.7865 26.7864 203.223 PRESSAVG: 44876000 59.4432 -31.5712 12.2208 -31.5712 -5.40947 1.57807 12.2208 1.57807 20.3553 GPRESSAVG: 44876000 59.4443 -29.703 11.7299 -29.8912 -4.55431 0.91138 14.0735 2.72738 19.2394 TIMING: 44876000 CPU: 20442, 0.00848871/step Wall: 20442, 0.00848871/step, 12.0823 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44876000 1873.0673 10394.5921 6883.0077 74.1397 -68128.9316 -568.6760 0.0000 0.0000 22112.5189 -27360.2819 312.5314 -49472.8008 -27191.3190 310.1243 -237.2882 -224.9590 309848.8833 24.7963 24.7098 PRESSURE: 44876500 -829.113 -50.7192 27.8705 -50.7192 37.3622 -125.01 27.8705 -125.01 -201.432 GPRESSURE: 44876500 -669.055 -210.879 30.4076 -124.246 -8.92016 74.3236 -124.209 -26.5324 -246.179 PRESSAVG: 44876500 -22.187 5.99424 26.1981 5.99424 11.359 -7.9387 26.1981 -7.9387 -3.649 GPRESSAVG: 44876500 -21.9421 6.2869 27.8207 5.1388 12.1103 -8.23553 24.922 -4.77226 -3.53672 TIMING: 44876500 CPU: 20446.2, 0.00849896/step Wall: 20446.2, 0.00849896/step, 12.0957 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44876500 1918.3627 10559.7458 6876.5795 77.0712 -67854.5558 -694.9504 0.0000 0.0000 21653.6569 -27464.0901 306.0460 -49117.7470 -27288.1056 310.2219 -331.0608 -308.0514 311567.8483 -4.8256 -4.4561 LDB: ============= START OF LOAD BALANCING ============== 20449.9 LDB: ============== END OF LOAD BALANCING =============== 20449.9 LDB: =============== DONE WITH MIGRATION ================ 20449.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20450.2 LDB: Largest compute 130 load 0.043162 is 14.4% of average load 0.299198 LDB: Average compute 0.010224 is 3.4% of average load 0.299198 LDB: TIME 20450.2 LOAD: AVG 0.299198 MAX 0.330414 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20450.2 LOAD: AVG 0.299198 MAX 0.330414 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20450.2 LOAD: AVG 0.299198 MAX 0.315218 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20450.3 LDB: =============== DONE WITH MIGRATION ================ 20450.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44877000 260.064 -348.909 -320.277 -348.909 137.656 -88.1295 -320.277 -88.1295 295.832 GPRESSURE: 44877000 246.312 -184.787 -388.67 -373.14 330.053 -33.2179 -335.211 -107.31 173.198 PRESSAVG: 44877000 2.74484 -14.0703 -28.275 -14.0703 -32.7577 -38.0923 -28.275 -38.0923 -6.29502 GPRESSAVG: 44877000 4.39692 -15.08 -29.5413 -18.1033 -34.0745 -37.2869 -27.4838 -39.2227 -7.32296 TIMING: 44877000 CPU: 20450.5, 0.008516/step Wall: 20450.5, 0.008516/step, 12.1187 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44877000 1864.0370 10351.7712 6839.7232 83.6304 -68146.5179 -481.3685 0.0000 0.0000 22002.7368 -27485.9879 310.9798 -49488.7246 -27311.9889 309.2805 231.1841 249.8543 310597.7444 -12.1026 -12.3335 PRESSURE: 44877500 -326.94 -119.152 248.347 -119.152 150.814 508.506 248.347 508.506 -67.7268 GPRESSURE: 44877500 -258.938 -131.396 223.381 -158.132 118.013 488.445 111.829 407.771 -3.22334 PRESSAVG: 44877500 -25.635 -74.2183 -61.1318 -74.2183 33.2223 2.61405 -61.1318 2.61405 12.129 GPRESSAVG: 44877500 -26.1891 -73.6999 -60.9142 -73.3002 33.8198 3.19811 -60.2186 0.318296 14.0629 TIMING: 44877500 CPU: 20454.7, 0.00841036/step Wall: 20454.7, 0.00841036/step, 11.9672 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44877500 1851.1857 10312.5372 6855.2264 89.5936 -67618.2182 -812.1967 0.0000 0.0000 21951.7857 -27370.0864 310.2597 -49321.8721 -27191.4763 309.6620 -81.2843 -48.0492 311955.5491 6.5721 7.2312 PRESSURE: 44878000 -168.259 -10.5959 347.685 -10.5959 -34.4435 273.153 347.685 273.153 -214.636 GPRESSURE: 44878000 -30.6257 26.5773 332.466 -287.897 59.8161 182.882 392.083 334.228 -397.572 PRESSAVG: 44878000 43.0848 68.0362 -8.70648 68.0362 -49.0758 3.09774 -8.70648 3.09774 -8.35893 GPRESSAVG: 44878000 44.4427 67.6862 -7.89217 68.7685 -49.6084 3.19455 -8.4471 2.71919 -6.15487 TIMING: 44878000 CPU: 20458.9, 0.00841529/step Wall: 20458.9, 0.0084153/step, 11.9731 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44878000 1859.9160 10405.6925 6838.5058 81.1164 -67873.6079 -506.3729 0.0000 0.0000 21736.5798 -27458.1703 307.2180 -49194.7501 -27289.0651 308.8146 -139.1130 -122.7940 310814.8284 -4.7833 -3.7735 LDB: ============= START OF LOAD BALANCING ============== 20463.4 LDB: ============== END OF LOAD BALANCING =============== 20463.4 LDB: =============== DONE WITH MIGRATION ================ 20463.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20463.7 LDB: Largest compute 98 load 0.041842 is 13.9% of average load 0.300450 LDB: Average compute 0.010269 is 3.4% of average load 0.300450 LDB: TIME 20463.7 LOAD: AVG 0.30045 MAX 0.324193 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20463.7 LOAD: AVG 0.30045 MAX 0.324193 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20463.7 LOAD: AVG 0.30045 MAX 0.316831 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20463.7 LDB: =============== DONE WITH MIGRATION ================ 20463.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44878500 154.265 14.5448 -169.137 14.5448 279.749 209.743 -169.137 209.743 227.828 GPRESSURE: 44878500 215.558 -161.435 -137.413 -238.47 411.119 136.492 -204.412 110.419 87.3599 PRESSAVG: 44878500 -22.4501 -34.9765 -14.9706 -34.9765 12.1753 51.5682 -14.9706 51.5682 -21.0656 GPRESSAVG: 44878500 -22.4311 -34.178 -15.3441 -34.7665 14.3977 51.6353 -14.4054 51.6492 -21.2389 TIMING: 44878500 CPU: 20463.1, 0.00845575/step Wall: 20463.1, 0.00845575/step, 12.0295 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44878500 1899.8577 10339.4180 6804.4043 92.6707 -68086.7744 -475.9764 0.0000 0.0000 21940.7647 -27485.6354 310.1039 -49426.4001 -27316.2359 309.1366 220.6138 238.0124 309401.7672 -10.4468 -9.7575 PRESSURE: 44879000 303.859 -44.2339 318.823 -44.2339 -205.127 -146.575 318.823 -146.575 -259.106 GPRESSURE: 44879000 372.734 15.5513 227.431 133.19 -219.219 -149.449 502.381 -178.47 -275.402 PRESSAVG: 44879000 57.4745 26.378 -4.68978 26.378 -52.6987 20.2834 -4.68978 20.2834 -15.7896 GPRESSAVG: 44879000 60.1637 26.3902 -4.83113 24.861 -53.8662 22.7418 -4.10506 19.7819 -16.3715 TIMING: 44879000 CPU: 20467.4, 0.00847458/step Wall: 20467.4, 0.00847459/step, 12.0551 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44879000 1893.3510 10477.3628 6860.6560 90.0602 -67811.9364 -627.2289 0.0000 0.0000 21820.8680 -27296.8673 308.4093 -49117.7353 -27130.2594 310.1070 -53.4581 -40.6289 310633.2614 -3.6713 -3.3580 PRESSURE: 44879500 -394.972 52.2012 405.487 52.2012 -288.245 -48.2941 405.487 -48.2941 564.883 GPRESSURE: 44879500 -171 -45.1523 505.074 86.2702 -382.954 23.2004 286.54 -86.6669 496.14 PRESSAVG: 44879500 29.3628 -91.1584 24.8291 -91.1584 -41.9921 -43.5355 24.8291 -43.5355 -25.7282 GPRESSAVG: 44879500 30.3294 -92.9325 24.7656 -89.2624 -40.1999 -42.3804 22.6192 -44.6159 -25.4782 TIMING: 44879500 CPU: 20471.6, 0.00845495/step Wall: 20471.6, 0.00845495/step, 12.026 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44879500 1880.0706 10359.0043 6918.3929 94.0336 -67629.1473 -722.4319 0.0000 0.0000 22046.4678 -27053.6099 311.5979 -49100.0777 -26882.6517 310.4397 -39.4445 -19.2712 310245.6418 -12.7858 -11.7829 LDB: ============= START OF LOAD BALANCING ============== 20476.9 LDB: ============== END OF LOAD BALANCING =============== 20476.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20476.9 LDB: ============= START OF LOAD BALANCING ============== 20477.2 LDB: Largest compute 87 load 0.042850 is 14.3% of average load 0.299750 LDB: Average compute 0.010222 is 3.4% of average load 0.299750 LDB: TIME 20477.3 LOAD: AVG 0.29975 MAX 0.323063 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20477.3 LOAD: AVG 0.29975 MAX 0.323063 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20477.3 LOAD: AVG 0.29975 MAX 0.316196 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20477.3 LDB: =============== DONE WITH MIGRATION ================ 20477.3 Info: useSync: 1 useProxySync: 0 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 -19.7589 -76.7113 70.6824 -76.7113 -68.1916 230.935 70.6824 230.935 -467.223 GPRESSURE: 44880000 21.5435 -74.1503 48.4479 -15.2233 -130.184 157.586 181.726 23.7787 -458.1 PRESSAVG: 44880000 -7.03085 -41.0893 -13.1161 -41.0893 23.3257 -24.425 -13.1161 -24.425 -0.705502 GPRESSAVG: 44880000 -8.5352 -41.1156 -13.9517 -40.1811 23.1256 -28.199 -10.3898 -25.1305 -1.46292 TIMING: 44880000 CPU: 20475.8, 0.00845018/step Wall: 20475.8, 0.00845018/step, 12.018 hours remaining, 3868.847656 MB of memory 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 1896.8553 10409.4286 6858.9037 83.0813 -67778.9982 -577.8281 0.0000 0.0000 21901.8064 -27206.7510 309.5533 -49108.5574 -27028.8332 310.7325 -185.0579 -188.9136 311674.8441 5.1964 4.3758 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44880000 PRESSURE: 44880500 -30.3934 -403.641 140.216 -403.641 -497.954 -164.121 140.216 -164.121 7.01163 GPRESSURE: 44880500 -225.909 -96.5739 37.8024 -392.224 -310.964 -301.821 80.8249 -297.914 38.8377 PRESSAVG: 44880500 13.5868 -57.222 -23.5868 -57.222 -26.6935 21.7354 -23.5868 21.7354 7.11669 GPRESSAVG: 44880500 12.8563 -55.5545 -23.8891 -58.501 -25.8661 24.3926 -23.6824 21.175 5.82306 TIMING: 44880500 CPU: 20480, 0.00844249/step Wall: 20480, 0.00844249/step, 12.0059 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44880500 1917.9480 10406.1542 6889.7232 78.2953 -67374.5939 -755.5276 0.0000 0.0000 22121.4516 -26716.5491 312.6577 -48838.0007 -26536.2303 312.5437 -173.7785 -166.0116 311166.2860 -1.9967 -2.3956 PRESSURE: 44881000 -201.446 -161.555 6.04045 -161.555 68.5291 -56.9068 6.04045 -56.9068 -341.321 GPRESSURE: 44881000 -286.182 -263.333 -67.6182 -246.471 224.57 -77.5139 176 30.806 -338.358 PRESSAVG: 44881000 -64.6317 -8.92713 -20.6406 -8.92713 87.954 5.84336 -20.6406 5.84336 11.2412 GPRESSAVG: 44881000 -62.2234 -10.3102 -19.9879 -7.62719 88.4573 4.71585 -22.2229 6.68376 10.3803 TIMING: 44881000 CPU: 20484.3, 0.00850025/step Wall: 20484.3, 0.00850025/step, 12.0869 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44881000 1879.9976 10321.8347 6898.6930 84.3614 -67415.7009 -704.6610 0.0000 0.0000 21848.6444 -27086.8307 308.8019 -48935.4751 -26926.3555 312.1810 -158.0791 -133.3232 311680.2343 11.5212 12.2047 PRESSURE: 44881500 -43.3508 27.6006 -316.986 27.6006 128.867 -317.871 -316.986 -317.871 313.145 GPRESSURE: 44881500 14.4562 16.7324 -242.909 -33.6955 108.925 -292.708 -439.748 -390.518 309.201 PRESSAVG: 44881500 -5.73571 -68.0309 -23.8352 -68.0309 71.5833 -45.0146 -23.8352 -45.0146 33.0194 GPRESSAVG: 44881500 -6.92822 -66.4524 -21.8789 -69.1009 72.7971 -46.4376 -21.3011 -42.9883 33.3283 TIMING: 44881500 CPU: 20488.5, 0.00845376/step Wall: 20488.5, 0.00845377/step, 12.0196 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44881500 1854.3114 10350.3100 6835.9373 87.7432 -67782.2991 -606.2843 0.0000 0.0000 21834.9688 -27425.3126 308.6086 -49260.2814 -27255.3633 309.9431 132.8873 144.1941 311426.4499 32.9557 33.0657 LDB: ============= START OF LOAD BALANCING ============== 20490.5 LDB: ============== END OF LOAD BALANCING =============== 20490.5 LDB: =============== DONE WITH MIGRATION ================ 20490.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20490.8 LDB: Largest compute 2961 load 0.042438 is 14.2% of average load 0.299789 LDB: Average compute 0.010222 is 3.4% of average load 0.299789 LDB: TIME 20490.8 LOAD: AVG 0.299789 MAX 0.326368 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20490.8 LOAD: AVG 0.299789 MAX 0.326368 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20490.8 LOAD: AVG 0.299789 MAX 0.316272 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20490.8 LDB: =============== DONE WITH MIGRATION ================ 20490.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44882000 -375.428 468.674 -366.512 468.674 -14.3487 513.624 -366.512 513.624 78.4607 GPRESSURE: 44882000 -253.131 627.944 -432.869 329.221 91.3463 360.689 -358.162 318.665 -78.3281 PRESSAVG: 44882000 22.3941 -52.7268 4.89016 -52.7268 4.29436 -20.433 4.89016 -20.433 -13.1438 GPRESSAVG: 44882000 21.9403 -51.4481 3.21734 -53.3938 3.9077 -19.1738 5.82534 -18.6473 -11.6054 TIMING: 44882000 CPU: 20492.8, 0.00850165/step Wall: 20492.8, 0.00850165/step, 12.0865 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44882000 1891.5899 10398.6444 6900.7226 78.2281 -67513.7754 -845.6184 0.0000 0.0000 21937.8450 -27152.3638 310.0627 -49090.2088 -26990.0533 309.9107 -103.7721 -80.0376 311090.8800 4.5149 4.7475 PRESSURE: 44882500 -72.3056 -351.845 -310.534 -351.845 -464.15 -337.321 -310.534 -337.321 -1170.65 GPRESSURE: 44882500 58.7699 -223.777 -452.862 -462.805 -407.368 -286.043 -409.973 -272.391 -1233.66 PRESSAVG: 44882500 -4.87547 -35.0498 -4.8477 -35.0498 82.9325 -37.5165 -4.8477 -37.5165 5.31826 GPRESSAVG: 44882500 -4.8169 -34.6541 -4.96912 -34.1929 84.1669 -36.507 -7.7857 -39.273 5.35046 TIMING: 44882500 CPU: 20497, 0.00847108/step Wall: 20497, 0.00847108/step, 12.0419 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44882500 1925.0176 10480.0272 6904.1094 83.8154 -67552.1755 -836.5864 0.0000 0.0000 21985.6995 -27010.0928 310.7390 -48995.7923 -26841.9025 311.8263 -569.0344 -527.4180 311459.0615 27.7917 28.2335 PRESSURE: 44883000 -464.388 99.6437 -119.047 99.6437 124.126 -191.283 -119.047 -191.283 12.2346 GPRESSURE: 44883000 -305.748 10.3932 -20.2547 -84.4185 44.7427 -258.949 21.4689 -216.642 11.413 PRESSAVG: 44883000 -10.8725 0.727596 37.973 0.727596 -28.1636 1.61524 37.973 1.61524 -21.9064 GPRESSAVG: 44883000 -9.44601 0.522508 36.5511 0.890063 -29.8021 2.28711 41.6821 1.95642 -24.6159 TIMING: 44883000 CPU: 20501.2, 0.00849011/step Wall: 20501.2, 0.00849011/step, 12.0678 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44883000 1875.3231 10249.7953 6891.4330 84.4195 -67785.3994 -552.6400 0.0000 0.0000 21764.6456 -27472.4230 307.6147 -49237.0686 -27302.9763 309.6730 -109.3428 -83.1973 311550.6249 -20.3141 -21.2880 LDB: ============= START OF LOAD BALANCING ============== 20504.1 LDB: ============== END OF LOAD BALANCING =============== 20504.1 LDB: =============== DONE WITH MIGRATION ================ 20504.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20504.4 LDB: Largest compute 1378 load 0.041710 is 13.9% of average load 0.299205 LDB: Average compute 0.010214 is 3.4% of average load 0.299205 LDB: TIME 20504.4 LOAD: AVG 0.299205 MAX 0.323285 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20504.4 LOAD: AVG 0.299205 MAX 0.323285 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20504.4 LOAD: AVG 0.299205 MAX 0.315536 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20504.4 LDB: =============== DONE WITH MIGRATION ================ 20504.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44883500 -151.484 -41.7218 42.1906 -41.7218 -167.827 -69.3352 42.1906 -69.3352 416.361 GPRESSURE: 44883500 -177.396 -63.5697 219.388 26.3351 -137.649 -199.407 46.4866 21.8169 465.587 PRESSAVG: 44883500 -24.1381 -11.7514 8.38068 -11.7514 -28.8157 6.00088 8.38068 6.00088 -19.999 GPRESSAVG: 44883500 -24.7725 -12.7785 7.68004 -9.893 -28.9322 7.204 11.102 6.65105 -19.1521 TIMING: 44883500 CPU: 20505.5, 0.00845168/step Wall: 20505.5, 0.00845168/step, 12.012 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44883500 1824.8342 10377.5393 6915.1287 95.7687 -67790.8419 -721.9126 0.0000 0.0000 21872.5580 -27426.9255 309.1399 -49299.4835 -27253.5055 308.6927 32.3500 50.1806 310777.9877 -24.3176 -24.2856 PRESSURE: 44884000 114.895 -250.524 40.4184 -250.524 21.2092 -220.469 40.4184 -220.469 -300.36 GPRESSURE: 44884000 175.705 -147.683 -184.514 -267.139 -32.0768 -178.993 234.329 -250.261 -331.649 PRESSAVG: 44884000 8.07099 -53.345 -1.37738 -53.345 -41.6965 -42.5526 -1.37738 -42.5526 -44.596 GPRESSAVG: 44884000 10.9032 -54.0009 0.702168 -56.4237 -42.9854 -39.4816 -5.6518 -44.0467 -44.8578 TIMING: 44884000 CPU: 20509.7, 0.00854262/step Wall: 20509.7, 0.00854262/step, 12.14 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44884000 1835.0900 10414.1605 6878.3823 80.1417 -67993.5647 -568.7474 0.0000 0.0000 21918.6044 -27435.9332 309.7907 -49354.5376 -27270.6992 309.4334 -54.7521 -62.6737 310974.5045 -26.0738 -25.6467 PRESSURE: 44884500 82.7183 -134.584 -137.972 -134.584 289.819 94.3642 -137.972 94.3642 -573.624 GPRESSURE: 44884500 13.9751 -48.5733 -109.237 -404.63 557.17 5.92568 -63.5303 264.202 -698.38 PRESSAVG: 44884500 6.97284 -23.8831 -35.1798 -23.8831 37.422 -18.8712 -35.1798 -18.8712 -14.1675 GPRESSAVG: 44884500 6.25588 -24.0826 -35.9521 -24.0487 39.835 -19.1671 -34.3217 -18.1366 -12.6284 TIMING: 44884500 CPU: 20514, 0.00849564/step Wall: 20514, 0.00849564/step, 12.0721 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44884500 1852.3549 10430.4327 6865.1802 98.2919 -68198.8150 -505.6978 0.0000 0.0000 21840.9840 -27617.2692 308.6937 -49458.2531 -27450.3568 310.1278 -67.0290 -42.4119 310945.2827 10.0758 11.1542 LDB: ============= START OF LOAD BALANCING ============== 20517.6 LDB: ============== END OF LOAD BALANCING =============== 20517.6 LDB: =============== DONE WITH MIGRATION ================ 20517.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20518 LDB: Largest compute 130 load 0.044456 is 14.8% of average load 0.299584 LDB: Average compute 0.010253 is 3.4% of average load 0.299584 LDB: TIME 20518 LOAD: AVG 0.299584 MAX 0.324794 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20518 LOAD: AVG 0.299584 MAX 0.324794 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20518 LOAD: AVG 0.299584 MAX 0.315477 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20518 LDB: =============== DONE WITH MIGRATION ================ 20518 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 44885000 268.274 -431.704 -117.93 -431.704 -183.099 -99.5361 -117.93 -99.5361 -525.983 GPRESSURE: 44885000 253.44 -268.765 -119.835 -302.601 -109.421 -64.8017 46.8146 -165.378 -464.551 PRESSAVG: 44885000 34.4811 -24.731 -4.12468 -24.731 -75.6465 -45.0677 -4.12468 -45.0677 -28.4011 GPRESSAVG: 44885000 34.3702 -26.3949 -4.57471 -24.0951 -76.012 -45.3842 -5.59793 -43.8624 -27.9448 TIMING: 44885000 CPU: 20518.2, 0.00850105/step Wall: 20518.2, 0.00850105/step, 12.0786 hours remaining, 3868.847656 MB of memory 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 1819.4421 10306.1345 6919.4447 82.8277 -68291.5100 -401.1188 0.0000 0.0000 21862.9733 -27701.8065 309.0044 -49564.7798 -27524.7470 308.0300 -146.9360 -106.8438 311304.2795 -23.1888 -23.1955 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44885000 PRESSURE: 44885500 186.276 -520.697 358.948 -520.697 -110.75 63.9477 358.948 63.9477 -201.838 GPRESSURE: 44885500 208.312 -464.717 251.445 -347.418 -113.154 98.9015 311.875 30.5754 -179.704 PRESSAVG: 44885500 -87.0615 -9.77914 -8.26869 -9.77914 44.2728 -68.8092 -8.26869 -68.8092 -11.0929 GPRESSAVG: 44885500 -88.446 -10.6388 -6.91645 -9.97509 42.9777 -66.5746 -7.38454 -68.4606 -9.42236 TIMING: 44885500 CPU: 20522.5, 0.00847698/step Wall: 20522.5, 0.00847698/step, 12.0432 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44885500 1883.4800 10338.9041 6809.0556 80.9914 -67759.0048 -752.2161 0.0000 0.0000 21690.8436 -27707.9461 306.5716 -49398.7897 -27543.7223 307.7760 -42.1039 -28.1817 310277.5522 -17.9605 -18.2969 PRESSURE: 44886000 -425.562 456.096 -314.445 456.096 -514.49 -308.642 -314.445 -308.642 423.041 GPRESSURE: 44886000 -326.634 449.258 -435.887 360.845 -350.73 -208.295 -177.181 -161.14 218.652 PRESSAVG: 44886000 -51.5744 -72.2882 -3.54305 -72.2882 69.3314 -37.9077 -3.54305 -37.9077 24.504 GPRESSAVG: 44886000 -52.9025 -69.8634 -3.87409 -72.8457 68.0068 -37.5965 -5.04346 -36.8887 23.3581 TIMING: 44886000 CPU: 20526.7, 0.00849472/step Wall: 20526.7, 0.00849472/step, 12.0672 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44886000 1887.4292 10371.6104 6824.6187 86.2791 -67792.7767 -688.6167 0.0000 0.0000 21896.0247 -27415.4313 309.4716 -49311.4560 -27236.7049 309.8382 -172.3369 -152.9040 311485.6817 14.0870 12.8208 LDB: ============= START OF LOAD BALANCING ============== 20531.2 LDB: ============== END OF LOAD BALANCING =============== 20531.2 LDB: =============== DONE WITH MIGRATION ================ 20531.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20531.6 LDB: Largest compute 388 load 0.044976 is 15.0% of average load 0.299832 LDB: Average compute 0.010222 is 3.4% of average load 0.299832 LDB: TIME 20531.6 LOAD: AVG 0.299832 MAX 0.324305 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20531.6 LOAD: AVG 0.299832 MAX 0.324305 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20531.6 LOAD: AVG 0.299832 MAX 0.316184 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20531.6 LDB: =============== DONE WITH MIGRATION ================ 20531.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44886500 -532.426 -32.2589 -137.09 -32.2589 72.111 142.051 -137.09 142.051 -77.5552 GPRESSURE: 44886500 -411.182 6.05528 -89.4559 63.0429 118.361 342.672 10.6659 38.2705 -185.463 PRESSAVG: 44886500 -77.2775 -118.136 9.62385 -118.136 28.3973 -6.49218 9.62385 -6.49218 16.4285 GPRESSAVG: 44886500 -77.6778 -117.882 8.59067 -117.291 28.8087 -7.35427 8.75752 -9.59697 15.6973 TIMING: 44886500 CPU: 20531, 0.00851964/step Wall: 20531, 0.00851964/step, 12.1014 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44886500 1887.2539 10367.6318 6747.6692 86.5141 -67850.3640 -573.4824 0.0000 0.0000 21908.0590 -27426.7183 309.6417 -49334.7774 -27256.8876 309.5731 -179.2900 -159.4282 311191.8508 -10.8172 -11.0573 PRESSURE: 44887000 30.4168 -2.11216 418.147 -2.11216 -239.496 -240.463 418.147 -240.463 226.836 GPRESSURE: 44887000 125.61 100.828 528.634 -183.282 -366.658 -181.688 387.487 -195.91 298.146 PRESSAVG: 44887000 8.20458 -65.2233 -25.4483 -65.2233 -2.03115 -4.45668 -25.4483 -4.45668 24.0409 GPRESSAVG: 44887000 6.03613 -66.6276 -25.1669 -67.5586 -2.82849 -4.70696 -21.8987 -4.98397 23.9082 TIMING: 44887000 CPU: 20535.2, 0.00853514/step Wall: 20535.2, 0.00853514/step, 12.1223 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44887000 1903.2680 10357.0684 6843.9789 76.6995 -68041.4274 -374.6702 0.0000 0.0000 21791.6667 -27443.4160 307.9966 -49235.0827 -27281.7999 309.7685 5.9191 19.0328 310921.7636 10.0714 9.0386 PRESSURE: 44887500 74.0373 -75.4605 -299.481 -75.4605 -13.5588 56.4216 -299.481 56.4216 371.602 GPRESSURE: 44887500 140.895 -64.0827 -282.749 -103.915 -148.317 125.827 -212.083 48.4735 514.46 PRESSAVG: 44887500 -79.853 -44.7395 54.8833 -44.7395 78.7884 -18.8592 54.8833 -18.8592 -0.69807 GPRESSAVG: 44887500 -78.9426 -43.9642 53.905 -40.7837 79.1041 -18.8794 53.8219 -20.3711 -0.539007 TIMING: 44887500 CPU: 20539.5, 0.00852491/step Wall: 20539.5, 0.00852491/step, 12.1066 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44887500 1834.2462 10361.4289 6861.9619 85.5826 -67486.6439 -705.7400 0.0000 0.0000 21841.6617 -27207.5025 308.7032 -49049.1642 -27037.0038 309.6944 144.0269 169.0126 309555.4086 -0.5876 -0.1259 LDB: ============= START OF LOAD BALANCING ============== 20544.9 LDB: ============== END OF LOAD BALANCING =============== 20544.9 LDB: =============== DONE WITH MIGRATION ================ 20544.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20545.2 LDB: Largest compute 2961 load 0.044004 is 14.7% of average load 0.299812 LDB: Average compute 0.010270 is 3.4% of average load 0.299812 LDB: TIME 20545.2 LOAD: AVG 0.299812 MAX 0.324094 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20545.2 LOAD: AVG 0.299812 MAX 0.324094 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20545.2 LOAD: AVG 0.299812 MAX 0.31624 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20545.2 LDB: =============== DONE WITH MIGRATION ================ 20545.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44888000 -32.0379 -134.194 -10.0527 -134.194 64.217 -14.0448 -10.0527 -14.0448 424.58 GPRESSURE: 44888000 27.3711 -229.782 126.782 -172.195 144.757 -232.263 -148.891 -232.85 330.35 PRESSAVG: 44888000 19.8434 -33.4052 37.3717 -33.4052 24.9745 -13.2977 37.3717 -13.2977 -13.6064 GPRESSAVG: 44888000 21.5692 -34.8212 38.0756 -33.7864 24.3197 -14.0335 38.6236 -11.5666 -13.9961 TIMING: 44888000 CPU: 20543.7, 0.00846647/step Wall: 20543.7, 0.00846647/step, 12.0224 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44888000 1865.0822 10427.0429 6939.3001 87.7558 -67779.8006 -801.6625 0.0000 0.0000 22052.9435 -27209.3385 311.6894 -49262.2820 -27039.0340 311.0316 152.2530 167.4929 309527.5153 10.4038 10.6309 PRESSURE: 44888500 199.893 244.166 -15.0228 244.166 -237.585 -124.095 -15.0228 -124.095 -801.658 GPRESSURE: 44888500 158.08 145.071 -74.5109 244.96 -14.4431 -70.2276 27.5792 -124.533 -873.713 PRESSAVG: 44888500 -22.7478 21.0129 12.183 21.0129 29.0174 -28.9581 12.183 -28.9581 -9.87556 GPRESSAVG: 44888500 -22.1784 19.5516 10.863 20.9221 29.291 -28.1846 11.4698 -27.2768 -10.3424 TIMING: 44888500 CPU: 20548, 0.00847282/step Wall: 20548, 0.00847281/step, 12.0302 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44888500 1870.3267 10204.9039 6856.9173 85.2122 -67936.4504 -605.4815 0.0000 0.0000 21822.5907 -27701.9812 308.4337 -49524.5719 -27519.4231 309.4303 -279.7833 -243.3587 310619.6391 -1.2020 -1.0766 PRESSURE: 44889000 293.531 -41.8266 -8.30697 -41.8266 136.057 124.108 -8.30697 124.108 103.591 GPRESSURE: 44889000 379.511 -196.076 -58.809 -93.0125 47.9661 41.0869 241.847 55.3336 172.852 PRESSAVG: 44889000 1.28396 -6.47977 42.753 -6.47977 6.2138 13.683 42.753 13.683 -2.27924 GPRESSAVG: 44889000 0.787053 -4.74929 43.4835 -7.90674 5.43504 11.9717 42.7289 13.0892 -2.261 TIMING: 44889000 CPU: 20552.2, 0.00853753/step Wall: 20552.2, 0.00853754/step, 12.1209 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44889000 1876.4447 10305.1510 6875.4716 72.2122 -68118.4273 -481.3158 0.0000 0.0000 21683.2964 -27787.1672 306.4649 -49470.4636 -27610.4343 307.2213 177.7263 200.1095 309154.3023 1.7395 1.3204 PRESSURE: 44889500 672.479 -156.169 -488.102 -156.169 550.246 -82.6576 -488.102 -82.6576 213.914 GPRESSURE: 44889500 679.471 -59.9471 -306.08 -57.502 623.229 -44.5363 -580.028 -243.275 181.043 PRESSAVG: 44889500 37.6737 16.9035 55.9523 16.9035 24.5421 29.3743 55.9523 29.3743 -0.180031 GPRESSAVG: 44889500 37.3318 17.0589 54.4322 17.7931 24.5483 27.9272 56.9864 31.1855 -1.68238 TIMING: 44889500 CPU: 20556.5, 0.00850874/step Wall: 20556.5, 0.00850874/step, 12.0789 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44889500 1862.9526 10382.5540 6874.0333 84.0212 -68040.4531 -423.7496 0.0000 0.0000 21992.2911 -27268.3505 310.8322 -49260.6416 -27091.3919 309.3373 478.8794 494.5812 308976.0979 20.6786 20.0659 LDB: ============= START OF LOAD BALANCING ============== 20558.5 LDB: ============== END OF LOAD BALANCING =============== 20558.5 LDB: =============== DONE WITH MIGRATION ================ 20558.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20558.8 LDB: Largest compute 145 load 0.043298 is 14.4% of average load 0.300880 LDB: Average compute 0.010278 is 3.4% of average load 0.300880 LDB: TIME 20558.8 LOAD: AVG 0.30088 MAX 0.330833 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20558.8 LOAD: AVG 0.30088 MAX 0.330833 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20558.8 LOAD: AVG 0.30088 MAX 0.31738 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20558.8 LDB: =============== DONE WITH MIGRATION ================ 20558.8 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 44890000 -225.916 -169.961 -43.378 -169.961 -542.915 -161.221 -43.378 -161.221 662.108 GPRESSURE: 44890000 -98.4226 -150.805 -312.626 -344.692 -629.822 -151.796 -123.541 -258.332 673.436 PRESSAVG: 44890000 -80.8592 18.2871 -32.276 18.2871 49.3692 -99.7972 -32.276 -99.7972 8.14424 GPRESSAVG: 44890000 -79.8574 18.1882 -32.3972 19.5766 48.6081 -99.3055 -32.5064 -100.259 7.39783 TIMING: 44890000 CPU: 20560.8, 0.008508/step Wall: 20560.8, 0.008508/step, 12.0766 hours remaining, 3868.847656 MB of memory 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 1844.1687 10439.6423 6906.4998 88.4515 -67357.3686 -847.0097 0.0000 0.0000 21835.4662 -27090.1498 308.6157 -48925.6160 -26920.7295 311.5499 -35.5739 -18.2696 311189.8071 -7.7819 -7.9505 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44890000 PRESSURE: 44890500 407.569 201.102 464.599 201.102 175.887 122.238 464.599 122.238 735.579 GPRESSURE: 44890500 471.291 21.1866 504.935 91.6284 352.376 85.5768 370.346 6.93612 521.436 PRESSAVG: 44890500 -27.1868 10.1274 26.1379 10.1274 25.2229 -18.73 26.1379 -18.73 -16.7142 GPRESSAVG: 44890500 -25.3505 9.92047 25.2727 8.01565 23.7911 -19.4179 27.3896 -18.7471 -16.757 TIMING: 44890500 CPU: 20565, 0.00851161/step Wall: 20565, 0.00851161/step, 12.0806 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44890500 1816.5271 10285.3866 6918.2961 86.5095 -67662.1020 -562.0543 0.0000 0.0000 22028.8000 -27088.6370 311.3482 -49117.4370 -26914.3347 311.5067 439.6782 448.3673 309881.5028 -6.2260 -6.1055 PRESSURE: 44891000 -144.088 -19.6451 -249.086 -19.6451 397.113 -3.30091 -249.086 -3.30091 -181.266 GPRESSURE: 44891000 -141.167 64.3802 -147.59 -30.871 408.978 38.7504 5.21421 -65.9345 -175.675 PRESSAVG: 44891000 -15.7133 -14.5048 0.826918 -14.5048 34.9827 -56.2374 0.826918 -56.2374 -7.8439 GPRESSAVG: 44891000 -15.4221 -14.4972 2.67952 -12.503 32.5176 -57.4512 0.639556 -52.0643 -5.68252 TIMING: 44891000 CPU: 20569.3, 0.00850117/step Wall: 20569.3, 0.00850117/step, 12.0646 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44891000 1813.3927 10263.6065 6830.2783 91.5742 -67790.1240 -573.2051 0.0000 0.0000 22005.5105 -27358.9668 311.0190 -49364.4773 -27190.5390 310.8483 23.9196 30.7119 309772.3472 3.8085 3.8043 LDB: ============= START OF LOAD BALANCING ============== 20572.1 LDB: ============== END OF LOAD BALANCING =============== 20572.1 LDB: =============== DONE WITH MIGRATION ================ 20572.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20572.4 LDB: Largest compute 1150 load 0.043722 is 14.5% of average load 0.300855 LDB: Average compute 0.010279 is 3.4% of average load 0.300855 LDB: TIME 20572.4 LOAD: AVG 0.300855 MAX 0.326924 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20572.4 LOAD: AVG 0.300855 MAX 0.326924 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20572.4 LOAD: AVG 0.300855 MAX 0.317283 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20572.4 LDB: =============== DONE WITH MIGRATION ================ 20572.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44891500 143.762 269.205 382.635 269.205 -126.657 -73.0646 382.635 -73.0646 -484.457 GPRESSURE: 44891500 -49.4472 -8.40113 255.377 64.4726 25.4691 -71.9407 277.44 -72.6742 -392.55 PRESSAVG: 44891500 15.9336 47.9494 42.9062 47.9494 -35.9305 -107.781 42.9062 -107.781 10.4021 GPRESSAVG: 44891500 16.2018 46.1781 43.1312 45.8828 -35.0668 -105.84 41.8554 -107.659 8.66941 TIMING: 44891500 CPU: 20573.5, 0.00846316/step Wall: 20573.5, 0.00846316/step, 12.0095 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44891500 1842.9139 10320.9499 6817.6431 85.9882 -67781.3419 -593.2878 0.0000 0.0000 21845.8313 -27461.3033 308.7622 -49307.1346 -27290.3300 309.1283 -155.7840 -138.8428 309779.8281 -3.1983 -3.3985 PRESSURE: 44892000 -349.01 -249.932 54.8834 -249.932 -49.5285 479.665 54.8834 479.665 -327.382 GPRESSURE: 44892000 -236.28 -233.505 137.606 -275.062 -78.1395 345.288 -246.616 346.016 -381.785 PRESSAVG: 44892000 -77.3924 10.8792 9.21901 10.8792 74.553 -88.1788 9.21901 -88.1788 -12.3053 GPRESSAVG: 44892000 -78.7232 11.9868 9.39252 9.86307 75.5161 -90.9192 9.26707 -87.0268 -11.7727 TIMING: 44892000 CPU: 20577.7, 0.00841569/step Wall: 20577.7, 0.00841569/step, 11.9409 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44892000 1837.4560 10260.9270 6881.2337 79.7804 -67646.9095 -643.2758 0.0000 0.0000 21686.5133 -27544.2750 306.5104 -49230.7883 -27366.3563 309.6977 -241.9735 -232.0681 311054.0931 -5.0482 -4.9933 PRESSURE: 44892500 -518.198 -89.1347 -168.971 -89.1347 185.904 283.306 -168.971 283.306 -344.032 GPRESSURE: 44892500 -445.251 -204.582 -260.691 -25.2282 16.8841 268.688 -93.0764 33.8012 -182.889 PRESSAVG: 44892500 -26.827 -20.3241 46.2334 -20.3241 36.1873 -10.7188 46.2334 -10.7188 -19.8417 GPRESSAVG: 44892500 -25.2965 -19.2021 43.6613 -20.1492 36.7419 -7.81145 45.9266 -12.1013 -22.0877 TIMING: 44892500 CPU: 20581.9, 0.00847935/step Wall: 20581.9, 0.00847935/step, 12.0301 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44892500 1917.8810 10261.6441 6855.3384 83.2382 -67589.7089 -764.0544 0.0000 0.0000 21800.2536 -27435.4079 308.1180 -49235.6615 -27266.5339 309.7043 -225.4422 -203.7522 311150.0150 -3.4938 -3.5474 LDB: ============= START OF LOAD BALANCING ============== 20585.6 LDB: ============== END OF LOAD BALANCING =============== 20585.6 LDB: =============== DONE WITH MIGRATION ================ 20585.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20586 LDB: Largest compute 2961 load 0.043626 is 14.5% of average load 0.300361 LDB: Average compute 0.010259 is 3.4% of average load 0.300361 LDB: TIME 20586 LOAD: AVG 0.300361 MAX 0.328735 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20586 LOAD: AVG 0.300361 MAX 0.328735 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20586 LOAD: AVG 0.300361 MAX 0.316334 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20586 LDB: =============== DONE WITH MIGRATION ================ 20586 Info: useSync: 1 useProxySync: 0 PRESSURE: 44893000 101.921 375.331 -20.3675 375.331 135.152 66.5568 -20.3675 66.5568 -219.531 GPRESSURE: 44893000 8.22997 475.049 -91.9476 465.661 347.153 184.989 -132.163 -82.7766 -282.647 PRESSAVG: 44893000 -97.0133 26.581 22.594 26.581 126.931 -67.6135 22.594 -67.6135 13.0971 GPRESSAVG: 44893000 -97.4434 28.0464 24.3066 26.2657 129.063 -66.7195 24.5872 -67.5745 12.11 TIMING: 44893000 CPU: 20586.2, 0.00849312/step Wall: 20586.2, 0.00849312/step, 12.0484 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44893000 1898.6649 10445.8969 6847.2684 88.5929 -67740.2482 -588.7786 0.0000 0.0000 21960.2841 -27088.3196 310.3798 -49048.6037 -26922.0333 310.3006 5.8472 24.2451 311129.7548 14.3384 14.5766 PRESSURE: 44893500 346.599 -191.568 -178.784 -191.568 -343.071 -231.124 -178.784 -231.124 -352.45 GPRESSURE: 44893500 297.024 -55.6234 -83.7297 -155.764 -380.103 -294.643 -249.086 -299.916 -258.269 PRESSAVG: 44893500 -29.4685 -5.99221 8.70471 -5.99221 96.6661 -2.66658 8.70471 -2.66658 -22.5442 GPRESSAVG: 44893500 -30.4021 -5.89994 7.22214 -5.87481 95.9511 -2.2676 6.90515 -1.13393 -20.611 TIMING: 44893500 CPU: 20590.4, 0.00844505/step Wall: 20590.4, 0.00844505/step, 11.9791 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44893500 1880.7119 10387.0790 6899.2734 85.0911 -67747.6381 -650.3680 0.0000 0.0000 21896.1678 -27249.6829 309.4736 -49145.8507 -27088.8951 309.8617 -116.3072 -113.7827 310644.1701 14.8845 14.9793 PRESSURE: 44894000 687.974 -119.988 -361.649 -119.988 -161.077 88.4402 -361.649 88.4402 -96.5961 GPRESSURE: 44894000 612.212 -60.1095 -533.776 120.859 -51.4972 -40.481 -125.759 129.726 -57.3911 PRESSAVG: 44894000 48.8158 -54.4791 4.79051 -54.4791 -2.70362 -61.5362 4.79051 -61.5362 21.2565 GPRESSAVG: 44894000 48.3412 -54.3768 4.6066 -55.0879 -1.63253 -60.9013 5.46922 -61.2042 20.085 TIMING: 44894000 CPU: 20594.6, 0.00844312/step Wall: 20594.6, 0.00844312/step, 11.9752 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44894000 1919.4909 10240.3887 6916.2415 95.4673 -67733.7264 -698.8187 0.0000 0.0000 21963.3526 -27297.6041 310.4232 -49260.9567 -27129.7311 309.9811 143.4339 167.7745 309307.4510 22.4562 22.2645 LDB: ============= START OF LOAD BALANCING ============== 20599.1 LDB: ============== END OF LOAD BALANCING =============== 20599.1 LDB: =============== DONE WITH MIGRATION ================ 20599.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20599.5 LDB: Largest compute 1378 load 0.042749 is 14.2% of average load 0.300128 LDB: Average compute 0.010284 is 3.4% of average load 0.300128 LDB: TIME 20599.5 LOAD: AVG 0.300128 MAX 0.335857 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20599.5 LOAD: AVG 0.300128 MAX 0.335857 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20599.5 LOAD: AVG 0.300128 MAX 0.316259 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20599.5 LDB: =============== DONE WITH MIGRATION ================ 20599.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44894500 -372.867 -95.8292 -344.622 -95.8292 -793.949 52.3239 -344.622 52.3239 -425.916 GPRESSURE: 44894500 -325.05 -181.133 -363.598 -229.847 -727.642 146.6 -61.2411 17.853 -489.539 PRESSAVG: 44894500 -28.0402 17.2617 -13.0661 17.2617 37.194 -44.674 -13.0661 -44.674 6.26852 GPRESSAVG: 44894500 -29.2061 19.6923 -13.3679 17.9698 38.4074 -46.4051 -13.8587 -44.6611 6.50633 TIMING: 44894500 CPU: 20598.9, 0.0084979/step Wall: 20598.9, 0.0084979/step, 12.0517 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44894500 1892.2695 10345.3062 6885.4662 88.8951 -67446.8157 -949.4944 0.0000 0.0000 21697.5968 -27486.7762 306.6671 -49184.3731 -27324.8202 309.7899 -530.9106 -514.0768 310961.7080 5.1408 5.2359 WRITING COORDINATES TO DCD FILE AT STEP 44895000 WRITING COORDINATES TO RESTART FILE AT STEP 44895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44895000 -439.198 13.2029 -149.859 13.2029 -736.434 86.1979 -149.859 86.1979 -329.958 GPRESSURE: 44895000 -499.804 76.1933 -141.351 -58.3101 -651.058 152.544 -79.7515 93.1841 -220.904 PRESSAVG: 44895000 50.4303 30.7709 -34.904 30.7709 -68.8724 -10.2053 -34.904 -10.2053 12.3132 GPRESSAVG: 44895000 49.8685 29.8442 -34.3191 29.7389 -68.5859 -11.13 -35.8147 -10.3072 11.7511 TIMING: 44895000 CPU: 20603.1, 0.00847363/step Wall: 20603.1, 0.00847363/step, 12.0161 hours remaining, 3868.847656 MB of memory 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 1864.8746 10246.6045 6855.5340 83.8942 -67903.5517 -677.3027 0.0000 0.0000 21810.3599 -27719.5872 308.2608 -49529.9471 -27546.0111 308.5867 -501.8632 -457.2554 311389.1426 -2.0430 -2.3221 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44895000 PRESSURE: 44895500 -116.877 -153.308 652.83 -153.308 199.707 -12.5271 652.83 -12.5271 -260.705 GPRESSURE: 44895500 -82.509 -139.819 594.239 -180.776 129.993 -91.0177 458.295 206.881 -185.962 PRESSAVG: 44895500 47.8736 21.1299 18.6235 21.1299 -14.2477 64.6156 18.6235 64.6156 -18.4608 GPRESSAVG: 44895500 47.8139 19.1084 16.3804 21.1077 -12.6212 63.6297 20.7462 66.3001 -17.733 TIMING: 44895500 CPU: 20607.3, 0.00845342/step Wall: 20607.3, 0.00845342/step, 11.9863 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44895500 1828.0181 10370.1639 6864.3391 74.7127 -67874.0251 -595.9145 0.0000 0.0000 21755.4469 -27577.2588 307.4847 -49332.7057 -27415.3402 308.5009 -59.2914 -46.1593 310293.2664 5.0550 5.8199 LDB: ============= START OF LOAD BALANCING ============== 20612.7 LDB: ============== END OF LOAD BALANCING =============== 20612.7 LDB: =============== DONE WITH MIGRATION ================ 20612.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20613 LDB: Largest compute 2961 load 0.043431 is 14.5% of average load 0.299332 LDB: Average compute 0.010251 is 3.4% of average load 0.299332 LDB: TIME 20613 LOAD: AVG 0.299332 MAX 0.322443 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20613 LOAD: AVG 0.299332 MAX 0.322443 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20613 LOAD: AVG 0.299332 MAX 0.315673 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20613 LDB: =============== DONE WITH MIGRATION ================ 20613.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44896000 -353.881 -328.548 -55.5416 -328.548 -420.229 -119.267 -55.5416 -119.267 -221.573 GPRESSURE: 44896000 -294.827 -363.154 -247.583 -291.78 -427.83 -253.609 64.2386 -110.861 -260.207 PRESSAVG: 44896000 -33.8104 4.1054 5.83199 4.1054 24.3221 -4.96671 5.83199 -4.96671 -21.0236 GPRESSAVG: 44896000 -34.7118 5.03807 6.57482 4.45329 26.1569 -4.48857 5.64929 -3.21221 -22.4502 TIMING: 44896000 CPU: 20611.6, 0.00848809/step Wall: 20611.6, 0.00848809/step, 12.0342 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44896000 1850.6677 10350.1797 6931.2272 88.2663 -67785.6598 -667.4366 0.0000 0.0000 21960.2735 -27272.4821 310.3797 -49232.7556 -27104.4925 309.7837 -331.8945 -327.6214 311207.5744 -10.1706 -10.3350 PRESSURE: 44896500 5.8986 -66.5247 102.688 -66.5247 -306.426 159.958 102.688 159.958 -128.116 GPRESSURE: 44896500 -76.8416 33.0032 -10.8238 -23.7167 -23.0497 86.546 168.28 182.331 -313.064 PRESSAVG: 44896500 23.5383 -57.7758 -20.4003 -57.7758 -46.0335 -49.5075 -20.4003 -49.5075 18.7266 GPRESSAVG: 44896500 23.9974 -57.5002 -19.001 -57.672 -45.7736 -49.0554 -20.5877 -50.2232 20.1979 TIMING: 44896500 CPU: 20615.8, 0.00840067/step Wall: 20615.8, 0.00840067/step, 11.9091 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44896500 1899.8563 10444.9339 6917.6333 77.0141 -67641.3790 -615.4576 0.0000 0.0000 21914.8302 -27002.5688 309.7374 -48917.3990 -26832.9147 311.2526 -142.8813 -137.6519 311996.8531 -1.2562 -0.5261 PRESSURE: 44897000 -292.684 240.11 93.6937 240.11 -323.705 -20.3213 93.6937 -20.3213 -82.9278 GPRESSURE: 44897000 -231.407 184.308 96.5263 323.62 -301.476 34.877 -73.8542 -126.85 -166.556 PRESSAVG: 44897000 -99.6169 -6.67724 32.9337 -6.67724 59.2625 -12.5291 32.9337 -12.5291 -7.47627 GPRESSAVG: 44897000 -99.9985 -6.95698 34.6137 -5.59215 58.532 -13.5065 31.2264 -12.6625 -8.549 TIMING: 44897000 CPU: 20620, 0.00839263/step Wall: 20620, 0.00839263/step, 11.8966 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44897000 1838.9564 10367.5019 6785.2777 80.8646 -68018.6359 -632.9708 0.0000 0.0000 22029.5965 -27549.4095 311.3594 -49579.0060 -27370.2543 309.1375 -233.1058 -233.1464 311656.6561 -15.9436 -16.6719 PRESSURE: 44897500 -483.029 -178.185 -44.4665 -178.185 176.254 -63.9744 -44.4665 -63.9744 -369.046 GPRESSURE: 44897500 -401.149 -148.497 -175.333 -49.9851 121.969 -45.5798 -121.387 -29.9539 -320.033 PRESSAVG: 44897500 -24.0986 49.0572 71.2267 49.0572 26.5164 8.98802 71.2267 8.98802 13.708 GPRESSAVG: 44897500 -25.6305 49.2749 68.1528 48.1291 26.5974 10.3104 72.5122 8.83454 14.8727 TIMING: 44897500 CPU: 20624.2, 0.00841292/step Wall: 20624.2, 0.00841292/step, 11.9241 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44897500 1875.5109 10344.8741 6910.2929 78.7372 -68120.2436 -396.3982 0.0000 0.0000 21916.3746 -27390.8521 309.7592 -49307.2268 -27215.6643 309.1022 -225.2737 -199.7377 311434.9721 5.3753 5.2799 LDB: ============= START OF LOAD BALANCING ============== 20626.2 LDB: ============== END OF LOAD BALANCING =============== 20626.2 LDB: =============== DONE WITH MIGRATION ================ 20626.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20626.5 LDB: Largest compute 2942 load 0.045666 is 15.3% of average load 0.298835 LDB: Average compute 0.010216 is 3.4% of average load 0.298835 LDB: TIME 20626.5 LOAD: AVG 0.298835 MAX 0.324638 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20626.5 LOAD: AVG 0.298835 MAX 0.324638 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20626.5 LOAD: AVG 0.298835 MAX 0.31474 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20626.5 LDB: =============== DONE WITH MIGRATION ================ 20626.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44898000 -824.428 8.83161 358.368 8.83161 -356.756 -25.2381 358.368 -25.2381 -525.308 GPRESSURE: 44898000 -860.874 -76.4489 404.513 31.5564 -426.796 -49.7106 187.98 -10.1849 -431.467 PRESSAVG: 44898000 12.3417 19.9586 -16.615 19.9586 -19.2622 40.8113 -16.615 40.8113 -1.19838 GPRESSAVG: 44898000 12.9186 18.5899 -13.5554 19.37 -19.6275 40.1116 -17.3125 41.5107 -2.54868 TIMING: 44898000 CPU: 20628.4, 0.00846251/step Wall: 20628.4, 0.00846251/step, 11.9933 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44898000 1953.6040 10269.0024 6857.5538 88.1881 -67652.5793 -695.2103 0.0000 0.0000 21787.9657 -27391.4756 307.9443 -49179.4413 -27220.2096 309.1062 -568.8308 -573.0457 311608.3689 -2.7063 -3.0859 PRESSURE: 44898500 -38.5532 -51.9037 23.2023 -51.9037 -183.48 -99.1814 23.2023 -99.1814 329.869 GPRESSURE: 44898500 -29.5405 -55.5999 -44.5044 -242.468 -170.379 -203.305 -228.16 -127.014 363.21 PRESSAVG: 44898500 -11.3005 -10.0094 -60.8187 -10.0094 16.1042 78.3779 -60.8187 78.3779 18.4945 GPRESSAVG: 44898500 -11.5876 -8.4422 -59.9241 -9.72468 15.708 78.7989 -61.8279 75.6155 20.6352 TIMING: 44898500 CPU: 20632.7, 0.00845818/step Wall: 20632.7, 0.00845818/step, 11.9859 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44898500 1894.3193 10308.3635 6862.1125 82.3064 -67962.8221 -635.7376 0.0000 0.0000 21880.4700 -27570.9879 309.2517 -49451.4579 -27392.1414 309.7546 35.9453 54.4301 308849.4408 7.7660 8.2519 PRESSURE: 44899000 335.383 42.0927 81.736 42.0927 -145.575 228.008 81.736 228.008 -57.9001 GPRESSURE: 44899000 304.031 118.188 123.895 41.6675 -13.7902 349.922 174.566 103.67 -77.2129 PRESSAVG: 44899000 20.0185 -40.0823 -38.4306 -40.0823 -31.6761 30.6534 -38.4306 30.6534 -17.3374 GPRESSAVG: 44899000 21.1244 -41.0888 -39.6818 -40.7891 -32.3326 31.1575 -37.9447 33.5277 -17.1371 TIMING: 44899000 CPU: 20636.9, 0.00844582/step Wall: 20636.9, 0.00844582/step, 11.9673 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44899000 1934.7432 10402.8026 6875.5135 83.8436 -68003.6679 -507.2902 0.0000 0.0000 21974.5979 -27239.4573 310.5821 -49214.0551 -27072.5448 309.8586 43.9691 71.0093 309341.5243 -9.6650 -9.4484 LDB: ============= START OF LOAD BALANCING ============== 20639.7 LDB: ============== END OF LOAD BALANCING =============== 20639.7 LDB: =============== DONE WITH MIGRATION ================ 20639.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20640 LDB: Largest compute 130 load 0.041337 is 13.8% of average load 0.300325 LDB: Average compute 0.010267 is 3.4% of average load 0.300325 LDB: TIME 20640 LOAD: AVG 0.300325 MAX 0.326784 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20640 LOAD: AVG 0.300325 MAX 0.326784 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20640 LOAD: AVG 0.300325 MAX 0.316585 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20640 LDB: =============== DONE WITH MIGRATION ================ 20640 Info: useSync: 1 useProxySync: 0 PRESSURE: 44899500 -401.306 -127.416 -206.573 -127.416 -401.729 -159.636 -206.573 -159.636 -396.548 GPRESSURE: 44899500 -484.302 -57.292 -87.2828 -150.959 -252.791 -153.191 -137.377 -148.08 -438.782 PRESSAVG: 44899500 37.0333 -3.99437 -19.9495 -3.99437 -15.6266 -13.3813 -19.9495 -13.3813 27.779 GPRESSAVG: 44899500 37.7664 -3.92696 -19.2009 -5.51136 -15.9392 -13.0046 -20.2025 -13.663 26.1889 TIMING: 44899500 CPU: 20641.1, 0.00847072/step Wall: 20641.1, 0.00847072/step, 12.0014 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44899500 1873.0120 10330.8688 6896.8977 86.7040 -67844.9538 -642.7201 0.0000 0.0000 22034.4804 -27265.7108 311.4285 -49300.1913 -27093.3321 310.3709 -399.8610 -391.9586 310489.7886 16.3953 16.0054 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: 44900000 292.15 -70.3733 -47.9318 -70.3733 391.255 65.6245 -47.9318 65.6245 -51.0935 GPRESSURE: 44900000 255.396 -103.264 116.148 -127.267 322.141 179.993 -82.8724 5.74483 99.1772 PRESSAVG: 44900000 -25.1614 -16.3006 -8.92723 -16.3006 15.4888 -56.742 -8.92723 -56.742 -12.8774 GPRESSAVG: 44900000 -23.6839 -18.3897 -9.52559 -15.2836 15.5701 -55.9751 -8.144 -57.768 -11.2827 TIMING: 44900000 CPU: 20645.4, 0.00849345/step Wall: 20645.4, 0.00849345/step, 12.0324 hours remaining, 3868.847656 MB of memory 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 1889.0263 10289.5232 6917.9071 85.3466 -68057.7903 -579.1936 0.0000 0.0000 21914.0039 -27541.1768 309.7257 -49455.1807 -27366.1646 310.0862 210.7704 225.5715 309347.5059 -7.5166 -6.4655 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44900000 PRESSURE: 44900500 -244.37 380.608 -46.9512 380.608 100.807 301.572 -46.9512 301.572 239.652 GPRESSURE: 44900500 -105.552 380.857 -61.6588 602.482 155.698 102.018 -167.644 387.776 112.912 PRESSAVG: 44900500 54.5554 15.6868 -1.06717 15.6868 -46.8559 -55.1016 -1.06717 -55.1016 12.2027 GPRESSAVG: 44900500 56.6148 16.5631 -1.62078 14.4082 -46.4215 -56.9848 -2.78873 -57.7356 11.7975 TIMING: 44900500 CPU: 20649.6, 0.00850484/step Wall: 20649.6, 0.00850484/step, 12.0473 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44900500 1899.9596 10285.7958 6928.0431 83.2029 -67702.9458 -630.0665 0.0000 0.0000 21864.2811 -27271.7299 309.0229 -49136.0110 -27103.6655 310.1587 32.0294 54.3527 309805.9665 6.6341 7.3302 LDB: ============= START OF LOAD BALANCING ============== 20653.3 LDB: ============== END OF LOAD BALANCING =============== 20653.3 LDB: =============== DONE WITH MIGRATION ================ 20653.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20653.6 LDB: Largest compute 2970 load 0.041854 is 13.9% of average load 0.300712 LDB: Average compute 0.010288 is 3.4% of average load 0.300712 LDB: TIME 20653.6 LOAD: AVG 0.300712 MAX 0.326328 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20653.6 LOAD: AVG 0.300712 MAX 0.326328 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20653.6 LOAD: AVG 0.300712 MAX 0.316918 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20653.6 LDB: =============== DONE WITH MIGRATION ================ 20653.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44901000 75.7768 -148.701 -171.195 -148.701 -185.671 204.465 -171.195 204.465 362.023 GPRESSURE: 44901000 155.809 -4.95035 -233.754 -226.55 -220.406 263.677 -174.119 230.246 348.327 PRESSAVG: 44901000 25.5207 3.69454 45.6022 3.69454 -20.2491 32.9462 45.6022 32.9462 -7.54519 GPRESSAVG: 44901000 24.8704 1.33766 46.1273 5.60827 -19.9634 32.4698 44.6302 30.1879 -4.68929 TIMING: 44901000 CPU: 20653.8, 0.00846754/step Wall: 20653.8, 0.00846754/step, 11.9933 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44901000 1857.7644 10461.9872 6823.5629 81.8343 -67570.0591 -830.4994 0.0000 0.0000 21820.8303 -27354.5794 308.4088 -49175.4097 -27179.8466 310.5417 84.0431 94.5763 311590.7134 -0.7578 0.0726 PRESSURE: 44901500 -88.0184 366.978 141.485 366.978 -155.145 69.4213 141.485 69.4213 40.9379 GPRESSURE: 44901500 -76.7555 149.645 197.604 471.024 -173.182 211.284 304.451 144.068 148.767 PRESSAVG: 44901500 -44.2542 21.1645 62.0507 21.1645 -5.71377 -39.1121 62.0507 -39.1121 -8.64841 GPRESSAVG: 44901500 -46.1158 19.8462 61.8182 22.8443 -6.42101 -38.5228 64.1838 -38.7476 -9.05136 TIMING: 44901500 CPU: 20658, 0.00841087/step Wall: 20658, 0.00841087/step, 11.9119 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44901500 1887.2386 10342.4689 6859.4550 82.2661 -67791.5238 -443.9513 0.0000 0.0000 21904.2648 -27159.7819 309.5880 -49064.0467 -26990.2510 309.9579 -67.4087 -33.7235 312096.3803 -19.5388 -20.5294 PRESSURE: 44902000 522.499 6.75066 -240.15 6.75066 -346.162 63.0446 -240.15 63.0446 157.811 GPRESSURE: 44902000 497.151 -33.7426 -61.1858 -175.44 -201.16 11.5723 -47.0734 -1.84045 93.0312 PRESSAVG: 44902000 -33.5269 43.1832 -16.3185 43.1832 -66.0828 -26.612 -16.3185 -26.612 17.1877 GPRESSAVG: 44902000 -34.157 43.8971 -15.0674 42.0784 -67.2311 -26.9432 -18.1959 -26.7637 17.3947 TIMING: 44902000 CPU: 20662.3, 0.00841363/step Wall: 20662.3, 0.00841363/step, 11.9146 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44902000 1892.2873 10359.6778 6851.1369 90.3667 -67900.6805 -511.1337 0.0000 0.0000 22055.5104 -27162.8351 311.7257 -49218.3455 -26983.2300 311.2536 111.3827 129.6743 311429.6978 -27.4740 -27.9978 LDB: ============= START OF LOAD BALANCING ============== 20666.7 LDB: ============== END OF LOAD BALANCING =============== 20666.7 LDB: =============== DONE WITH MIGRATION ================ 20666.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20667.1 LDB: Largest compute 2961 load 0.042008 is 14.0% of average load 0.300028 LDB: Average compute 0.010242 is 3.4% of average load 0.300028 LDB: TIME 20667.1 LOAD: AVG 0.300028 MAX 0.320959 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20667.1 LOAD: AVG 0.300028 MAX 0.320959 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20667.1 LOAD: AVG 0.300028 MAX 0.316384 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20667.1 LDB: =============== DONE WITH MIGRATION ================ 20667.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44902500 387.75 57.4297 125.562 57.4297 20.7941 -152.471 125.562 -152.471 94.333 GPRESSURE: 44902500 389.984 34.2175 200.535 68.2362 160.772 -185.178 64.2632 -308.43 13.861 PRESSAVG: 44902500 -43.0056 29.6617 7.04268 29.6617 29.8911 -6.00475 7.04268 -6.00475 -0.676217 GPRESSAVG: 44902500 -45.3525 31.0063 5.58856 29.7968 30.0213 -4.29643 6.21185 -5.6656 -1.24369 TIMING: 44902500 CPU: 20666.5, 0.00843352/step Wall: 20666.5, 0.00843352/step, 11.9416 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44902500 1834.7958 10352.8332 6877.6982 94.5304 -67908.5280 -604.8514 0.0000 0.0000 22062.3673 -27291.1544 311.8226 -49353.5217 -27121.4430 311.1636 167.6259 188.2059 311317.7637 -4.5969 -5.5249 PRESSURE: 44903000 -258.528 -20.4028 -377.853 -20.4028 -455.739 113.606 -377.853 113.606 166.575 GPRESSURE: 44903000 -235.567 83.141 -247.98 -24.9549 -471.966 125.545 -192.985 16.3604 198.363 PRESSAVG: 44903000 79.9729 22.7214 -21.004 22.7214 -109.847 -11.5543 -21.004 -11.5543 -20.1739 GPRESSAVG: 44903000 80.9538 21.46 -21.3058 25.8584 -109.607 -12.1043 -20.2995 -13.2776 -21.2685 TIMING: 44903000 CPU: 20670.7, 0.00844699/step Wall: 20670.7, 0.00844699/step, 11.9595 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44903000 1880.0845 10312.6929 6880.6016 91.4192 -67754.0857 -601.7694 0.0000 0.0000 21973.2173 -27217.8396 310.5626 -49191.0569 -27039.7665 309.7458 -182.5640 -169.7235 311848.8158 -16.6826 -16.6405 PRESSURE: 44903500 -53.2966 235.315 129.711 235.315 -137.631 -109.404 129.711 -109.404 602.633 GPRESSURE: 44903500 69.1602 271.405 17.2526 243.278 -121.242 -220.631 99.0309 217.145 594.755 PRESSAVG: 44903500 73.579 -3.23373 18.2663 -3.23373 -19.7709 8.33903 18.2663 8.33903 7.48316 GPRESSAVG: 44903500 73.0524 -0.190412 19.1063 -1.72094 -21.9865 7.3851 16.7174 10.3966 9.07848 TIMING: 44903500 CPU: 20674.9, 0.00840953/step Wall: 20674.9, 0.00840953/step, 11.9053 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44903500 1841.3414 10369.2139 6858.3551 82.7150 -67826.1246 -621.4942 0.0000 0.0000 21918.9004 -27377.0930 309.7949 -49295.9935 -27209.0603 310.9317 137.2351 180.8911 309690.2861 20.4304 20.0481 LDB: ============= START OF LOAD BALANCING ============== 20680.3 LDB: ============== END OF LOAD BALANCING =============== 20680.3 LDB: =============== DONE WITH MIGRATION ================ 20680.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20680.6 LDB: Largest compute 2942 load 0.044080 is 14.7% of average load 0.300829 LDB: Average compute 0.010258 is 3.4% of average load 0.300829 LDB: TIME 20680.6 LOAD: AVG 0.300829 MAX 0.324342 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20680.6 LOAD: AVG 0.300829 MAX 0.324342 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20680.6 LOAD: AVG 0.300829 MAX 0.316996 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20680.6 LDB: =============== DONE WITH MIGRATION ================ 20680.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44904000 -269.027 -256.023 -41.1945 -256.023 320.397 285.379 -41.1945 285.379 489.636 GPRESSURE: 44904000 -133.424 -163.501 50.732 -290.089 236.742 354.009 45.6661 200 491.041 PRESSAVG: 44904000 42.4993 26.2981 104.924 26.2981 -56.9459 -8.44872 104.924 -8.44872 -28.8663 GPRESSAVG: 44904000 41.6501 28.1106 105.676 25.4429 -59.039 -10.5697 105.614 -8.85762 -30.1455 TIMING: 44904000 CPU: 20679.2, 0.00851092/step Wall: 20679.2, 0.00851092/step, 12.0477 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44904000 1830.0218 10275.7968 6903.2022 86.7232 -67809.6727 -655.6496 0.0000 0.0000 21763.8253 -27605.7531 307.6031 -49369.5784 -27427.5008 309.1779 180.3353 198.1196 310736.6733 -14.4376 -15.8448 PRESSURE: 44904500 -186.176 89.8009 -23.6029 89.8009 75.4574 -23.9191 -23.6029 -23.9191 708.668 GPRESSURE: 44904500 -141.88 152.256 -22.9388 55.6828 124.617 -77.7021 170.696 -137.238 741.04 PRESSAVG: 44904500 38.9361 9.15527 53.9265 9.15527 -42.208 -14.282 53.9265 -14.282 -9.26059 GPRESSAVG: 44904500 36.8523 9.02027 54.9265 10.5512 -41.5012 -14.6035 54.6481 -12.9097 -8.67255 TIMING: 44904500 CPU: 20683.3, 0.00838706/step Wall: 20683.3, 0.00838706/step, 11.8712 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44904500 1847.6371 10293.8340 6859.0848 76.1405 -67726.4031 -693.3769 0.0000 0.0000 21895.6635 -27447.4201 309.4665 -49343.0836 -27275.5185 308.7266 199.3164 241.2592 309647.5426 -4.1775 -4.4405 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: 44905000 -338.924 299.972 -133.259 299.972 -2.51526 171.645 -133.259 171.645 166.392 GPRESSURE: 44905000 -179.556 425.112 -252.158 296.79 17.0471 187.057 -113.125 316.392 41.3305 PRESSAVG: 44905000 24.7326 1.03359 111.327 1.03359 -27.7307 70.139 111.327 70.139 -9.6854 GPRESSAVG: 44905000 24.7482 1.33686 111.399 0.863529 -27.3755 70.6478 110.643 72.1187 -10.3429 TIMING: 44905000 CPU: 20687.6, 0.00846664/step Wall: 20687.6, 0.00846664/step, 11.9826 hours remaining, 3868.847656 MB of memory 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 1913.9783 10325.0180 6864.7689 80.4477 -67710.3370 -692.8790 0.0000 0.0000 21964.5615 -27254.4415 310.4403 -49219.0030 -27075.7378 310.3802 -58.3490 -40.3929 310845.8922 -4.2278 -4.3234 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44905000 PRESSURE: 44905500 451.668 -1.95773 -162.653 -1.95773 271.033 261.427 -162.653 261.427 541.693 GPRESSURE: 44905500 505.644 136.673 -124.9 -294.982 271.354 266.725 -186.848 114.515 514.535 PRESSAVG: 44905500 5.65661 39.6603 42.8564 39.6603 23.0379 -71.3522 42.8564 -71.3522 13.637 GPRESSAVG: 44905500 5.0539 37.3613 42.8466 39.9971 23.377 -70.5604 45.3008 -73.5572 13.0559 TIMING: 44905500 CPU: 20691.8, 0.00847424/step Wall: 20691.8, 0.00847424/step, 11.9922 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44905500 1834.0038 10376.8483 6918.8965 79.7985 -67966.0514 -505.1165 0.0000 0.0000 21817.6685 -27443.9522 308.3641 -49261.6208 -27278.0403 309.9970 421.4648 430.5108 310389.8367 14.1105 13.8289 LDB: ============= START OF LOAD BALANCING ============== 20693.8 LDB: ============== END OF LOAD BALANCING =============== 20693.8 LDB: =============== DONE WITH MIGRATION ================ 20693.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20694.1 LDB: Largest compute 3258 load 0.043561 is 14.5% of average load 0.300304 LDB: Average compute 0.010256 is 3.4% of average load 0.300304 LDB: TIME 20694.1 LOAD: AVG 0.300304 MAX 0.324864 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20694.1 LOAD: AVG 0.300304 MAX 0.324864 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20694.1 LOAD: AVG 0.300304 MAX 0.316303 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20694.1 LDB: =============== DONE WITH MIGRATION ================ 20694.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44906000 214.196 -287.995 48.8598 -287.995 35.5447 577.846 48.8598 577.846 198.583 GPRESSURE: 44906000 232.926 -402.973 -156.268 -386.505 125.971 399.505 117.537 507.142 124.594 PRESSAVG: 44906000 17.6616 19.6176 38.3251 19.6176 -81.5535 -28.7424 38.3251 -28.7424 15.5555 GPRESSAVG: 44906000 16.9928 19.565 39.8259 18.4246 -81.7252 -27.6101 37.3077 -27.2843 16.9232 TIMING: 44906000 CPU: 20696.1, 0.00848737/step Wall: 20696.1, 0.00848736/step, 12.0096 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44906000 1868.5299 10241.8488 6883.6732 78.7658 -68147.4961 -632.1452 0.0000 0.0000 22115.8072 -27591.0164 312.5779 -49706.8236 -27420.0583 309.2653 149.4414 161.1637 309728.8042 -16.1121 -15.9364 PRESSURE: 44906500 -44.0626 148.701 176.918 148.701 -17.7029 -237.109 176.918 -237.109 -170.783 GPRESSURE: 44906500 129.099 64.3964 84.3186 228.636 -53.3261 -107.204 332.011 -210.139 -262.796 PRESSAVG: 44906500 32.0185 -16.6366 39.4929 -16.6366 1.20421 -14.3011 39.4929 -14.3011 -21.1982 GPRESSAVG: 44906500 34.5048 -14.9925 40.2356 -14.8932 0.364898 -14.42 41.1043 -12.9183 -22.262 TIMING: 44906500 CPU: 20700.3, 0.00847104/step Wall: 20700.3, 0.00847104/step, 11.9853 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44906500 1871.8174 10211.1572 6889.8500 94.3716 -67847.7974 -696.7053 0.0000 0.0000 21903.1537 -27574.1529 309.5723 -49477.3066 -27401.5082 308.6539 -77.5161 -62.3410 310825.0393 4.0081 4.2026 PRESSURE: 44907000 204.047 -512.035 225 -512.035 364.91 161.71 225 161.71 9.65639 GPRESSURE: 44907000 262.85 -361.935 197.222 -97.3903 250.243 314.115 184.626 110.375 4.98155 PRESSAVG: 44907000 5.18563 16.2118 -21.2527 16.2118 -27.1748 -12.5647 -21.2527 -12.5647 -26.1139 GPRESSAVG: 44907000 4.14092 15.2819 -19.7251 15.4056 -26.6369 -12.4755 -20.1039 -12.3269 -26.2432 TIMING: 44907000 CPU: 20704.5, 0.00847807/step Wall: 20704.5, 0.00847807/step, 11.9941 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44907000 1837.7331 10216.6778 6872.4835 92.7586 -67705.6358 -759.1078 0.0000 0.0000 21896.9585 -27548.1321 309.4848 -49445.0905 -27375.4905 307.8753 192.8712 172.6915 310644.0768 -16.0343 -16.2464 LDB: ============= START OF LOAD BALANCING ============== 20707.4 LDB: ============== END OF LOAD BALANCING =============== 20707.4 LDB: =============== DONE WITH MIGRATION ================ 20707.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20707.7 LDB: Largest compute 3089 load 0.043466 is 14.4% of average load 0.301506 LDB: Average compute 0.010263 is 3.4% of average load 0.301506 LDB: TIME 20707.7 LOAD: AVG 0.301506 MAX 0.328916 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20707.7 LOAD: AVG 0.301506 MAX 0.328916 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20707.7 LOAD: AVG 0.301506 MAX 0.318084 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20707.7 LDB: =============== DONE WITH MIGRATION ================ 20707.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44907500 -765.589 287.622 -123.012 287.622 -596.265 150.161 -123.012 150.161 -516.678 GPRESSURE: 44907500 -709.479 169.544 -64.257 204.657 -646.417 17.9306 75.2393 239.574 -486.74 PRESSAVG: 44907500 14.0502 -1.10344 -76.4381 -1.10344 -5.68806 -34.9204 -76.4381 -34.9204 3.73228 GPRESSAVG: 44907500 14.3884 -0.768642 -74.0891 -0.890792 -7.26573 -35.8614 -75.6656 -34.8865 3.14894 TIMING: 44907500 CPU: 20708.8, 0.00849256/step Wall: 20708.8, 0.00849256/step, 12.0134 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44907500 1886.8806 10370.2757 6906.0411 82.1095 -67310.9060 -906.0340 0.0000 0.0000 21897.6677 -27073.9653 309.4948 -48971.6331 -26899.5626 309.9347 -626.1774 -614.2122 310186.6972 4.0315 3.4239 PRESSURE: 44908000 33.4286 -242.03 294.233 -242.03 190.11 216.211 294.233 216.211 -554.176 GPRESSURE: 44908000 14.0418 -291.8 182.233 -76.6159 82.6845 351.493 224.057 184.216 -396.062 PRESSAVG: 44908000 -26.5251 37.0618 -48.6797 37.0618 38.4827 43.1891 -48.6797 43.1891 10.456 GPRESSAVG: 44908000 -28.3512 37.5345 -48.8864 37.2494 38.3161 43.0551 -47.9196 44.7644 10.9895 TIMING: 44908000 CPU: 20713, 0.00846666/step Wall: 20713, 0.00846666/step, 11.9756 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44908000 1849.4662 10299.1616 6930.7214 83.5674 -67566.7566 -839.9557 0.0000 0.0000 21799.1682 -27444.6275 308.1026 -49243.7957 -27276.7315 309.9524 -110.2125 -99.7786 309805.4160 7.4712 6.9848 PRESSURE: 44908500 456.762 -63.7988 17.1028 -63.7988 129.7 -286.401 17.1028 -286.401 -421.859 GPRESSURE: 44908500 422.253 -71.011 -51.8211 -14.7059 206.318 -384.619 204.448 -192.06 -427.727 PRESSAVG: 44908500 37.9853 24.5304 38.8576 24.5304 5.332 38.097 38.8576 38.097 -24.9684 GPRESSAVG: 44908500 39.9358 24.4249 40.8448 23.116 4.33546 37.5563 38.8283 36.1562 -25.4103 TIMING: 44908500 CPU: 20717.3, 0.00851557/step Wall: 20717.3, 0.00851557/step, 12.0436 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44908500 1893.4854 10374.2777 6842.4503 87.5856 -67622.4739 -883.1285 0.0000 0.0000 22075.3752 -27232.4282 312.0065 -49307.8034 -27062.5401 310.5215 54.8675 66.9478 308885.4017 6.1163 6.2870 LDB: ============= START OF LOAD BALANCING ============== 20720.9 LDB: ============== END OF LOAD BALANCING =============== 20720.9 LDB: =============== DONE WITH MIGRATION ================ 20720.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20721.3 LDB: Largest compute 89 load 0.044757 is 14.9% of average load 0.301363 LDB: Average compute 0.010292 is 3.4% of average load 0.301363 LDB: TIME 20721.3 LOAD: AVG 0.301363 MAX 0.322344 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20721.3 LOAD: AVG 0.301363 MAX 0.322344 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20721.3 LOAD: AVG 0.301363 MAX 0.31775 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20721.3 LDB: =============== DONE WITH MIGRATION ================ 20721.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44909000 -89.0799 -239.86 101 -239.86 -579.06 88.8789 101 88.8789 -611.091 GPRESSURE: 44909000 -84.9277 -92.3021 124.222 -257.633 -494.422 -41.5591 182.532 123.65 -704.91 PRESSAVG: 44909000 -3.88761 37.7992 -14.3815 37.7992 -25.6813 -55.8264 -14.3815 -55.8264 -44.9835 GPRESSAVG: 44909000 -1.61586 38.5976 -13.9314 34.5077 -24.6552 -54.6304 -14.1298 -55.9197 -44.0014 TIMING: 44909000 CPU: 20721.5, 0.00850688/step Wall: 20721.5, 0.00850688/step, 12.0301 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44909000 1902.8027 10282.8799 6894.4435 84.9039 -67451.0902 -871.4611 0.0000 0.0000 21893.8082 -27263.7131 309.4403 -49157.5213 -27093.0224 310.4206 -426.4103 -428.0865 310413.6300 -24.8508 -23.4241 PRESSURE: 44909500 111.823 -16.2473 -32.9802 -16.2473 -4.19412 16.1567 -32.9802 16.1567 87.1819 GPRESSURE: 44909500 234.515 50.4332 -17.3535 126.651 -10.2674 -129.241 13.0265 30.5676 59.6277 PRESSAVG: 44909500 -8.68816 -28.0466 -18.3433 -28.0466 -20.9488 -7.49783 -18.3433 -7.49783 -42.6388 GPRESSAVG: 44909500 -10.4936 -27.6862 -18.3365 -28.3121 -20.9166 -9.28149 -15.2944 -5.58406 -41.2263 TIMING: 44909500 CPU: 20725.8, 0.00848338/step Wall: 20725.8, 0.00848337/step, 11.9957 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44909500 1890.3091 10433.6495 6818.9479 93.3364 -67845.1580 -438.3728 0.0000 0.0000 21957.9527 -27089.3353 310.3469 -49047.2880 -26910.6950 310.0993 64.9369 94.6249 312205.0560 -24.0919 -24.2122 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: 44910000 354.226 -254.938 98.7811 -254.938 -324.532 -35.4694 98.7811 -35.4694 -421.535 GPRESSURE: 44910000 250.228 -335.552 220.081 -223.004 -327.129 -247.401 -55.1618 -52.2002 -289.989 PRESSAVG: 44910000 20.0181 -65.6293 6.78685 -65.6293 -5.28338 4.05576 6.78685 4.05576 10.9912 GPRESSAVG: 44910000 19.6722 -66.74 8.90722 -66.0545 -4.56283 4.90428 6.41578 5.21844 10.6291 TIMING: 44910000 CPU: 20730, 0.00846082/step Wall: 20730, 0.00846083/step, 11.9627 hours remaining, 3868.847656 MB of memory 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 1894.7184 10307.2231 6891.1676 82.0906 -67679.2343 -663.2195 0.0000 0.0000 21948.6177 -27218.6363 310.2149 -49167.2540 -27046.3045 311.4712 -130.6136 -122.2965 311971.8747 8.5753 8.5795 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44910000 LDB: ============= START OF LOAD BALANCING ============== 20734.5 LDB: ============== END OF LOAD BALANCING =============== 20734.5 LDB: =============== DONE WITH MIGRATION ================ 20734.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20734.8 LDB: Largest compute 3195 load 0.042315 is 14.1% of average load 0.299415 LDB: Average compute 0.010241 is 3.4% of average load 0.299415 LDB: TIME 20734.9 LOAD: AVG 0.299415 MAX 0.325964 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20734.9 LOAD: AVG 0.299415 MAX 0.325964 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20734.9 LOAD: AVG 0.299415 MAX 0.31587 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20734.9 LDB: =============== DONE WITH MIGRATION ================ 20734.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44910500 -211.361 -73.6266 48.741 -73.6266 -364.646 193.447 48.741 193.447 -671.265 GPRESSURE: 44910500 -68.3686 -262.593 31.4276 17.0257 -416.116 188.692 97.3235 -14.241 -703.55 PRESSAVG: 44910500 35.9124 -29.544 -38.9159 -29.544 -3.3953 10.4004 -38.9159 10.4004 12.7333 GPRESSAVG: 44910500 38.042 -29.042 -38.2527 -29.36 -4.44208 11.0627 -37.6215 7.49321 12.4381 TIMING: 44910500 CPU: 20734.2, 0.00847738/step Wall: 20734.2, 0.00847738/step, 11.9849 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44910500 1878.8326 10340.5405 6955.5717 89.3674 -67648.6335 -706.2956 0.0000 0.0000 21941.0973 -27149.5196 310.1086 -49090.6169 -26976.0356 309.5861 -415.7575 -396.0114 311535.7624 15.0835 15.3460 PRESSURE: 44911000 346.649 170.321 -22.3403 170.321 308.804 -100.39 -22.3403 -100.39 293.024 GPRESSURE: 44911000 431.302 213.847 -22.6333 272.157 391.892 -80.2903 33.4522 -46.2166 231.864 PRESSAVG: 44911000 -33.7269 -23.7301 -45.6113 -23.7301 18.3583 12.4439 -45.6113 12.4439 19.9772 GPRESSAVG: 44911000 -34.6768 -22.104 -45.3425 -21.9527 19.5343 11.9297 -45.6758 13.814 19.5118 TIMING: 44911000 CPU: 20738.4, 0.00838471/step Wall: 20738.4, 0.00838471/step, 11.8527 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44911000 1880.3475 10411.6329 6796.7562 86.7887 -67899.9154 -456.7667 0.0000 0.0000 22192.3425 -26988.8142 313.6596 -49181.1567 -26811.1521 311.7432 316.1589 351.6859 310397.0990 1.5362 1.4564 PRESSURE: 44911500 -110.829 173.976 -25.4586 173.976 -730.953 -58.9031 -25.4586 -58.9031 230.618 GPRESSURE: 44911500 -131.431 199.553 -94.4294 174.269 -552.397 -155.705 -28.0662 -27.6149 124.345 PRESSAVG: 44911500 20.7699 2.39355 -12.8208 2.39355 49.2979 25.6084 -12.8208 25.6084 39.6418 GPRESSAVG: 44911500 20.0628 0.826921 -13.103 2.86474 49.2111 24.337 -14.4235 24.5891 40.6378 TIMING: 44911500 CPU: 20742.6, 0.00842639/step Wall: 20742.6, 0.00842638/step, 11.9105 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44911500 1870.8863 10369.7429 6851.8547 85.3713 -67623.9474 -656.6355 0.0000 0.0000 21791.0707 -27311.6569 307.9882 -49102.7276 -27138.1737 310.6722 -203.7212 -186.4946 312663.8549 36.5699 36.6372 LDB: ============= START OF LOAD BALANCING ============== 20748 LDB: ============== END OF LOAD BALANCING =============== 20748 LDB: =============== DONE WITH MIGRATION ================ 20748 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20748.4 LDB: Largest compute 145 load 0.041881 is 14.0% of average load 0.299631 LDB: Average compute 0.010216 is 3.4% of average load 0.299631 LDB: TIME 20748.4 LOAD: AVG 0.299631 MAX 0.324577 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20748.4 LOAD: AVG 0.299631 MAX 0.324577 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20748.4 LOAD: AVG 0.299631 MAX 0.316101 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20748.4 LDB: =============== DONE WITH MIGRATION ================ 20748.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44912000 -556.684 364.66 73.1706 364.66 -9.64426 -164.104 73.1706 -164.104 -343.54 GPRESSURE: 44912000 -467.751 342.186 -40.6769 124.706 11.3974 -30.8464 164.147 -65.0144 -421.764 PRESSAVG: 44912000 -6.15823 -74.8043 -65.9721 -74.8043 43.5061 61.8627 -65.9721 61.8627 0.516481 GPRESSAVG: 44912000 -4.51774 -75.6587 -64.8459 -74.8552 42.8054 63.5254 -66.0254 61.5509 2.38048 TIMING: 44912000 CPU: 20746.9, 0.00851905/step Wall: 20746.9, 0.00851905/step, 12.0403 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44912000 1900.3705 10383.2652 6849.1910 75.4612 -67488.7393 -895.2224 0.0000 0.0000 21828.9101 -27346.7636 308.5230 -49175.6737 -27177.3192 309.5832 -303.2892 -292.7057 311971.0781 12.6215 13.5560 PRESSURE: 44912500 118.447 -101.535 -81.9863 -101.535 -384.186 -96.8089 -81.9863 -96.8089 119.055 GPRESSURE: 44912500 161.448 71.8808 -224.914 -128.302 -356.999 -14.8037 -103.846 -52.872 117.633 PRESSAVG: 44912500 -43.4925 -47.2669 -79.955 -47.2669 -25.2707 50.2537 -79.955 50.2537 -0.900734 GPRESSAVG: 44912500 -43.53 -45.9049 -80.3339 -48.7683 -26.2146 51.4216 -78.7072 52.9363 -1.46633 TIMING: 44912500 CPU: 20751.1, 0.00841673/step Wall: 20751.1, 0.00841673/step, 11.8945 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44912500 1930.0642 10273.9809 6853.8737 86.5860 -67912.6211 -615.2902 0.0000 0.0000 22051.6415 -27331.7651 311.6710 -49383.4066 -27157.1473 309.5452 -48.8947 -25.9728 311481.7442 -23.2213 -23.7370 PRESSURE: 44913000 -348.719 1.3026 -132.439 1.3026 -935.378 77.3595 -132.439 77.3595 -194.176 GPRESSURE: 44913000 -303.197 -9.84788 -277.678 -27.5622 -906.661 31.8098 -95.7119 166.152 -212.267 PRESSAVG: 44913000 -12.6071 -103.092 60.8243 -103.092 -31.6907 -14.4057 60.8243 -14.4057 15.4224 GPRESSAVG: 44913000 -14.8751 -106.991 61.5453 -104.703 -32.7238 -17.7955 60.1523 -14.6286 16.1433 TIMING: 44913000 CPU: 20755.4, 0.00849402/step Wall: 20755.4, 0.00849402/step, 12.0025 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44913000 1859.4231 10321.6519 6842.7084 78.4342 -67854.1068 -632.9241 0.0000 0.0000 22040.2911 -27344.5223 311.5106 -49384.8134 -27159.6817 310.6422 -492.7578 -474.0413 312208.6799 -9.6251 -10.4852 PRESSURE: 44913500 -497.215 -198.568 -39.1101 -198.568 -490.845 -53.8654 -39.1101 -53.8654 201.975 GPRESSURE: 44913500 -317.239 -313.738 -30.0367 -328.563 -472.648 -201.548 -70.6254 -230.74 104.168 PRESSAVG: 44913500 -11.9633 -91.1786 85.5546 -91.1786 -47.8623 -14.4212 85.5546 -14.4212 11.5444 GPRESSAVG: 44913500 -10.7621 -90.6794 83.4752 -89.5007 -48.104 -13.3489 85.9991 -12.0986 11.7715 TIMING: 44913500 CPU: 20759.6, 0.00845504/step Wall: 20759.6, 0.00845504/step, 11.9463 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44913500 1892.4549 10364.2783 6836.1054 74.1963 -67499.2997 -763.8934 0.0000 0.0000 21906.0265 -27190.1318 309.6129 -49096.1583 -27023.0347 309.9006 -262.0284 -228.5731 312509.6435 -16.0937 -15.6982 LDB: ============= START OF LOAD BALANCING ============== 20761.6 LDB: ============== END OF LOAD BALANCING =============== 20761.6 LDB: =============== DONE WITH MIGRATION ================ 20761.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20761.9 LDB: Largest compute 1114 load 0.044266 is 14.8% of average load 0.299796 LDB: Average compute 0.010209 is 3.4% of average load 0.299796 LDB: TIME 20761.9 LOAD: AVG 0.299796 MAX 0.327344 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.85 MB LDB: TIME 20761.9 LOAD: AVG 0.299796 MAX 0.327344 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: TIME 20761.9 LOAD: AVG 0.299796 MAX 0.316047 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3868.85 MB LDB: ============== END OF LOAD BALANCING =============== 20761.9 LDB: =============== DONE WITH MIGRATION ================ 20761.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44914000 524.109 -148.432 37.6896 -148.432 585.495 419.807 37.6896 419.807 -62.1277 GPRESSURE: 44914000 595.833 -264.021 187.567 58.7047 429.537 360.271 -4.86158 71.2988 47.1103 PRESSAVG: 44914000 8.42901 -39.6096 50.9205 -39.6096 -60.8408 31.3001 50.9205 31.3001 -46.6726 GPRESSAVG: 44914000 6.96477 -37.072 52.449 -38.3988 -61.5521 30.9553 52.1565 32.2252 -46.1952 TIMING: 44914000 CPU: 20763.8, 0.00845436/step Wall: 20763.8, 0.00845436/step, 11.9441 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44914000 1889.9399 10333.1632 6901.8092 78.0213 -67865.8983 -514.6270 0.0000 0.0000 21909.5079 -27268.0837 309.6621 -49177.5916 -27099.2419 310.5422 349.1588 357.4934 310423.7627 -33.0281 -33.5942 PRESSURE: 44914500 67.5129 59.4186 -7.04152 59.4186 -283.47 -101.111 -7.04152 -101.111 -874.323 GPRESSURE: 44914500 -126.426 184.66 87.7133 213.488 -154.718 -97.0502 -198.879 -261.487 -804.469 PRESSAVG: 44914500 14.187 -27.1103 41.3795 -27.1103 -47.5645 38.7862 41.3795 38.7862 -20.4003 GPRESSAVG: 44914500 13.9477 -26.7654 40.5603 -26.7547 -47.061 38.7866 42.4907 38.5223 -20.2452 TIMING: 44914500 CPU: 20768, 0.00843192/step Wall: 20768, 0.00843192/step, 11.9113 hours remaining, 3868.847656 MB of memory in use. ENERGY: 44914500 1885.9398 10400.3142 6829.3997 90.9654 -67737.9107 -779.1189 0.0000 0.0000 21910.9894 -27399.4210 309.6831 -49310.4104 -27226.6769 310.1684 -363.4267 -361.8713 311448.2207 -17.9259 -17.7862 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: 44915000 473.389 76.2799 402.363 76.2799 33.5443 -45.2566 402.363 -45.2566 -280.714 GPRESSURE: 44915000 561.951 9.292 238.627 243.335 61.7015 176.685 660.183 22.1546 -372.791 PRESSAVG: 44915000 52.5446 -34.4741 -40.2726 -34.4741 -27.2296 1.06227 -40.2726 1.06228 5.22659 GPRESSAVG: 44915000 54.6942 -34.1596 -38.6948 -34.9626 -27.5537 -0.128481 -41.1359 2.32115 3.81935 TIMING: 44915000 CPU: 20772.3, 0.00855551/step Wall: 20772.3, 0.00855551/step, 12.0847 hours remaining, 3874.847656 MB of memory 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 1865.6717 10487.8973 6840.4120 83.1209 -67874.6823 -666.4909 0.0000 0.0000 21885.6211 -27378.4502 309.3245 -49264.0713 -27213.1098 310.3666 75.4062 83.6204 310302.5994 10.1805 10.3200 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44915000 LDB: ============= START OF LOAD BALANCING ============== 20775.1 LDB: ============== END OF LOAD BALANCING =============== 20775.1 LDB: =============== DONE WITH MIGRATION ================ 20775.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20775.5 LDB: Largest compute 145 load 0.042967 is 14.3% of average load 0.301026 LDB: Average compute 0.010277 is 3.4% of average load 0.301026 LDB: TIME 20775.5 LOAD: AVG 0.301026 MAX 0.323959 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 20775.5 LOAD: AVG 0.301026 MAX 0.323959 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 20775.5 LOAD: AVG 0.301026 MAX 0.317418 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 20775.5 LDB: =============== DONE WITH MIGRATION ================ 20775.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44915500 18.8573 215.932 147.578 215.932 -279.376 314.523 147.578 314.523 -504.903 GPRESSURE: 44915500 13.3624 285.433 87.397 131.017 -222.66 232.101 292.961 320.335 -499.976 PRESSAVG: 44915500 61.9253 -6.00826 37.8706 -6.00826 -49.3787 -21.8333 37.8706 -21.8333 26.3249 GPRESSAVG: 44915500 60.3493 -4.1525 36.6479 -6.10658 -49.2148 -23.4657 38.646 -23.1807 25.4494 TIMING: 44915500 CPU: 20776.5, 0.00846927/step Wall: 20776.5, 0.00846927/step, 11.9617 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44915500 1942.1580 10517.5487 6868.1912 85.3898 -67884.9286 -705.4921 0.0000 0.0000 21915.0269 -27262.1061 309.7401 -49177.1329 -27099.3597 310.4765 -255.1407 -236.4246 309568.9699 12.9572 12.1946 PRESSURE: 44916000 -650.079 -203.123 -27.3727 -203.123 -550.092 -184.025 -27.3727 -184.025 342.778 GPRESSURE: 44916000 -511.557 -72.3881 102.11 -225.622 -485.943 -243.878 -31.5907 -144.079 215.096 PRESSAVG: 44916000 51.422 -40.8483 35.7071 -40.8483 -45.128 23.3617 35.7071 23.3617 14.3575 GPRESSAVG: 44916000 49.9132 -42.0546 34.6738 -40.2552 -45.379 23.79 37.8868 24.0797 14.2771 TIMING: 44916000 CPU: 20780.8, 0.00849161/step Wall: 20780.8, 0.00849161/step, 11.992 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44916000 1930.3010 10424.0252 6868.6987 88.7799 -68061.2265 -518.6462 0.0000 0.0000 21701.2890 -27566.7788 306.7192 -49268.0678 -27400.1705 310.0596 -285.7977 -260.8015 311117.7218 6.8838 6.2704 PRESSURE: 44916500 -757.098 -425.198 118.374 -425.198 -292.336 -156.256 118.374 -156.256 100.341 GPRESSURE: 44916500 -513.106 -72.0835 221.721 -498.708 -409.419 -7.64373 127.015 -426.806 73.4862 PRESSAVG: 44916500 -34.1163 -12.8179 -30.7564 -12.8179 65.3077 -5.70789 -30.7564 -5.70789 31.3913 GPRESSAVG: 44916500 -33.814 -13.6087 -29.8488 -12.5867 65.3515 -6.90463 -30.2993 -7.28792 32.1047 TIMING: 44916500 CPU: 20785, 0.00846048/step Wall: 20785, 0.00846048/step, 11.9469 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44916500 1907.7368 10487.4607 6859.8223 78.1252 -67781.3951 -732.9044 0.0000 0.0000 21849.3411 -27331.8135 308.8118 -49181.1546 -27155.5712 309.2695 -316.3644 -283.0130 309943.8620 20.8609 21.2141 LDB: ============= START OF LOAD BALANCING ============== 20788.7 LDB: ============== END OF LOAD BALANCING =============== 20788.7 LDB: =============== DONE WITH MIGRATION ================ 20788.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20789 LDB: Largest compute 3054 load 0.042920 is 14.2% of average load 0.302299 LDB: Average compute 0.010293 is 3.4% of average load 0.302299 LDB: TIME 20789 LOAD: AVG 0.302299 MAX 0.319539 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 20789 LOAD: AVG 0.302299 MAX 0.319539 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 20789 LOAD: AVG 0.302299 MAX 0.318882 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 20789 LDB: =============== DONE WITH MIGRATION ================ 20789 Info: useSync: 1 useProxySync: 0 PRESSURE: 44917000 -320.956 -267.062 -49.0749 -267.062 -244.623 385.03 -49.0749 385.03 -401.33 GPRESSURE: 44917000 -354.857 -435.43 -9.18073 -145.315 -206.014 609.915 -149.265 222.62 -388.003 PRESSAVG: 44917000 1.48493 -8.28086 95.8964 -8.28086 -6.84646 -11.4497 95.8964 -11.4497 8.82288 GPRESSAVG: 44917000 1.86317 -9.1441 95.4807 -8.29156 -6.14271 -11.4727 97.9372 -9.65116 6.93181 TIMING: 44917000 CPU: 20789.3, 0.0084905/step Wall: 20789.3, 0.0084905/step, 11.9881 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44917000 1854.4033 10401.5974 6882.4830 70.3347 -67513.6816 -886.8437 0.0000 0.0000 22068.8990 -27122.8079 311.9149 -49191.7069 -26949.2011 311.0404 -322.3032 -316.2916 310099.5633 1.1538 0.8841 PRESSURE: 44917500 -183.526 122.437 -286.509 122.437 -59.6052 -140.622 -286.509 -140.622 444.068 GPRESSURE: 44917500 -146.133 -139.066 -146.214 31.1667 -20.2948 -213.534 -352.615 -34.0241 465.054 PRESSAVG: 44917500 9.28612 -107.715 82.7879 -107.715 -75.4053 -64.1126 82.7879 -64.1126 14.9469 GPRESSAVG: 44917500 8.95994 -106.062 84.5832 -107.688 -74.3676 -64.4635 79.9585 -65.6956 15.4418 TIMING: 44917500 CPU: 20793.5, 0.00845572/step Wall: 20793.5, 0.00845572/step, 11.9378 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44917500 1942.4840 10302.8134 6865.0674 75.1277 -67606.3235 -595.6472 0.0000 0.0000 21913.9022 -27102.5760 309.7243 -49016.4782 -26924.9754 310.4663 66.9790 99.5422 310458.5372 -17.0574 -16.6553 PRESSURE: 44918000 216.741 268.407 -13.7577 268.407 117.159 203.726 -13.7577 203.726 15.0789 GPRESSURE: 44918000 142.135 330.867 -51.1543 164.343 133.952 131.307 -101.839 250.892 64.1314 PRESSAVG: 44918000 0.661298 -33.7298 13.5434 -33.7298 -3.58522 -46.0033 13.5434 -46.0033 -1.58905 GPRESSAVG: 44918000 -0.236616 -31.3205 12.2715 -32.1166 -5.17891 -46.7477 13.1201 -45.6568 0.00971298 TIMING: 44918000 CPU: 20797.7, 0.00843775/step Wall: 20797.7, 0.00843775/step, 11.9113 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44918000 1864.2408 10269.1282 6837.5066 82.5021 -67593.0803 -761.5624 0.0000 0.0000 21935.5064 -27365.7586 310.0296 -49301.2650 -27192.1877 310.7539 116.3263 113.4060 311171.0175 -1.5043 -1.8019 LDB: ============= START OF LOAD BALANCING ============== 20802.2 LDB: ============== END OF LOAD BALANCING =============== 20802.2 LDB: =============== DONE WITH MIGRATION ================ 20802.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20802.5 LDB: Largest compute 3258 load 0.044350 is 14.7% of average load 0.300678 LDB: Average compute 0.010260 is 3.4% of average load 0.300678 LDB: TIME 20802.6 LOAD: AVG 0.300678 MAX 0.33208 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 20802.6 LOAD: AVG 0.300678 MAX 0.33208 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 20802.6 LOAD: AVG 0.300678 MAX 0.316944 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 20802.6 LDB: =============== DONE WITH MIGRATION ================ 20802.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44918500 -18.0518 100.105 -196.478 100.105 -172.372 186.259 -196.478 186.259 -128.209 GPRESSURE: 44918500 -222.234 202.904 -244.704 20.6357 -20.3135 183.118 -184.989 -23.3524 -23.7941 PRESSAVG: 44918500 11.4773 -22.6838 -7.93831 -22.6838 9.84205 -53.3886 -7.93831 -53.3886 -29.8205 GPRESSAVG: 44918500 11.1554 -19.7125 -8.17109 -23.2115 9.93832 -52.5239 -6.98269 -53.4246 -32.3219 TIMING: 44918500 CPU: 20801.9, 0.00845917/step Wall: 20801.9, 0.00845917/step, 11.9404 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44918500 1964.0834 10459.5779 6843.1515 89.5329 -67555.2129 -829.8065 0.0000 0.0000 21884.8580 -27143.8157 309.3138 -49028.6737 -26979.0225 310.3376 -106.2109 -88.7806 311544.0235 -2.8337 -3.7427 PRESSURE: 44919000 97.9743 -221.727 -116.946 -221.727 -74.4376 37.9287 -116.946 37.9287 -368.054 GPRESSURE: 44919000 65.6723 -319.003 34.9683 -248.115 -32.6495 50.236 -151.811 0.192898 -329.739 PRESSAVG: 44919000 -24.7905 -42.378 -6.08366 -42.378 14.597 -57.6948 -6.08366 -57.6948 -29.0154 GPRESSAVG: 44919000 -27.6954 -45.6016 -6.90397 -43.9044 15.4552 -56.9318 -8.22597 -59.5123 -27.5325 TIMING: 44919000 CPU: 20806.1, 0.00838373/step Wall: 20806.1, 0.00838373/step, 11.8327 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44919000 1896.4396 10301.4402 6817.7755 83.1044 -67709.6495 -655.2388 0.0000 0.0000 22027.6412 -27238.4874 311.3318 -49266.1286 -27055.6095 311.8639 -114.8391 -98.9054 311687.7152 -13.0697 -13.2575 PRESSURE: 44919500 -294.968 -135.92 282.427 -135.92 78.6323 287.594 282.427 287.594 -17.0168 GPRESSURE: 44919500 -146.508 -163.281 275.506 -106.088 133.325 374.376 244.574 306.404 -104.86 PRESSAVG: 44919500 -27.0853 12.1058 43.6027 12.1058 26.1669 -89.0371 43.6027 -89.0371 -5.46114 GPRESSAVG: 44919500 -24.8036 13.7157 42.9483 12.2959 25.8445 -87.4914 44.1615 -88.1071 -6.33594 TIMING: 44919500 CPU: 20810.3, 0.00842448/step Wall: 20810.3, 0.00842449/step, 11.8891 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44919500 1897.3397 10308.1953 6846.0129 91.8209 -67776.7918 -771.9851 0.0000 0.0000 21705.1848 -27700.2233 306.7743 -49405.4081 -27538.9709 309.9143 -77.7843 -39.3478 310368.2866 -2.1265 -1.7650 LDB: ============= START OF LOAD BALANCING ============== 20815.7 LDB: ============== END OF LOAD BALANCING =============== 20815.7 LDB: =============== DONE WITH MIGRATION ================ 20815.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20816.1 LDB: Largest compute 140 load 0.044947 is 15.0% of average load 0.300250 LDB: Average compute 0.010264 is 3.4% of average load 0.300250 LDB: TIME 20816.1 LOAD: AVG 0.30025 MAX 0.323508 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 20816.1 LOAD: AVG 0.30025 MAX 0.323508 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 20816.1 LOAD: AVG 0.30025 MAX 0.316547 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 20816.1 LDB: =============== DONE WITH MIGRATION ================ 20816.1 Info: useSync: 1 useProxySync: 0 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: 44920000 477.797 204.531 120.279 204.531 24.6586 -137.991 120.279 -137.991 3.76967 GPRESSURE: 44920000 397.322 268.106 148.092 129.725 253.296 18.9611 81.6986 -297.169 -31.7592 PRESSAVG: 44920000 -58.8474 43.2939 34.6616 43.2939 42.8425 -20.0758 34.6616 -20.0758 17.6235 GPRESSAVG: 44920000 -57.9892 43.3487 34.8519 45.9397 41.7764 -19.3633 34.646 -19.6282 16.9137 TIMING: 44920000 CPU: 20814.6, 0.00853256/step Wall: 20814.6, 0.00853255/step, 12.0404 hours remaining, 3874.847656 MB of memory 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 1811.8403 10245.4595 6858.1693 83.9717 -67915.2039 -611.9167 0.0000 0.0000 22017.8118 -27509.8681 311.1929 -49527.6799 -27333.1974 308.6509 168.7419 206.2864 309175.1508 0.5395 0.2336 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44920000 PRESSURE: 44920500 289.776 57.5278 -20.783 57.5278 -152.446 77.3779 -20.783 77.3779 -388.062 GPRESSURE: 44920500 179.389 -137.103 -204.28 100.393 -65.795 95.5721 -6.27554 5.71406 -393.138 PRESSAVG: 44920500 -16.5352 23.1543 70.5326 23.1543 88.5518 16.1756 70.5326 16.1756 -2.80245 GPRESSAVG: 44920500 -17.6211 24.2843 70.8845 22.4584 87.7633 16.5915 70.6682 17.0344 -2.38202 TIMING: 44920500 CPU: 20818.8, 0.00844751/step Wall: 20818.8, 0.00844751/step, 11.9192 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44920500 1835.1919 10206.4323 6813.5948 70.2106 -67902.8192 -594.7107 0.0000 0.0000 21906.1342 -27665.9661 309.6145 -49572.1003 -27493.5805 308.2790 -83.5771 -93.1813 311315.8357 23.0714 22.5867 PRESSURE: 44921000 167.334 -216.672 -317.05 -216.672 585.871 148.996 -317.05 148.996 -463.821 GPRESSURE: 44921000 6.05468 -339.232 -316.499 -166.478 611.583 237.33 -115.755 56.4873 -294.523 PRESSAVG: 44921000 -9.95901 -24.7627 -21.3904 -24.7627 80.7452 -31.3232 -21.3904 -31.3232 27.3471 GPRESSAVG: 44921000 -11.5706 -25.6589 -21.0333 -24.6147 80.5573 -29.5768 -22.0921 -31.6407 27.8502 TIMING: 44921000 CPU: 20823.1, 0.00844778/step Wall: 20823.1, 0.00844778/step, 11.9184 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44921000 1907.0674 10374.2795 6910.2899 85.9773 -67869.7766 -613.9894 0.0000 0.0000 22091.7143 -27114.4376 312.2374 -49206.1519 -26939.8993 310.1984 96.4611 107.7049 310121.3522 32.7111 32.2789 PRESSURE: 44921500 -344.219 -305.18 -130.231 -305.18 -442.232 176.465 -130.231 176.465 -110.601 GPRESSURE: 44921500 -293.574 -68.9168 -100.377 -353.429 -448.346 206.108 -85.32 14.1967 -78.8409 PRESSAVG: 44921500 24.2342 -12.7553 52.6666 -12.7553 31.1495 -10.389 52.6666 -10.389 -7.47562 GPRESSAVG: 44921500 23.6325 -14.126 52.5547 -12.1954 29.4801 -13.3274 51.469 -10.8322 -7.87065 TIMING: 44921500 CPU: 20827.3, 0.00843581/step Wall: 20827.3, 0.00843581/step, 11.9003 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44921500 1885.5389 10368.2948 6896.6111 78.9019 -67899.4520 -580.7422 0.0000 0.0000 22051.6504 -27199.1971 311.6711 -49250.8475 -27027.2248 310.2523 -299.0173 -273.5870 310651.8029 15.9694 15.0807 LDB: ============= START OF LOAD BALANCING ============== 20829.2 LDB: ============== END OF LOAD BALANCING =============== 20829.2 LDB: =============== DONE WITH MIGRATION ================ 20829.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20829.6 LDB: Largest compute 3258 load 0.043316 is 14.5% of average load 0.299164 LDB: Average compute 0.010237 is 3.4% of average load 0.299164 LDB: TIME 20829.6 LOAD: AVG 0.299164 MAX 0.325447 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 20829.6 LOAD: AVG 0.299164 MAX 0.325447 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 20829.6 LOAD: AVG 0.299164 MAX 0.315455 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 20829.6 LDB: =============== DONE WITH MIGRATION ================ 20829.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44922000 -288.579 118.748 194.99 118.748 365.738 234.94 194.99 234.94 -190.415 GPRESSURE: 44922000 -205.207 209.679 326.83 110.186 350.809 57.7141 106.545 79.3431 -215.896 PRESSAVG: 44922000 13.5416 -16.8921 23.6391 -16.8921 46.1121 -31.7813 23.6391 -31.7813 10.6636 GPRESSAVG: 44922000 12.3508 -14.463 24.5389 -17.2365 47.3312 -29.7981 21.5358 -32.0464 9.43664 TIMING: 44922000 CPU: 20831.5, 0.00853367/step Wall: 20831.5, 0.00853367/step, 12.0372 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44922000 1891.8720 10347.8404 6892.7502 92.4073 -67982.6786 -539.1164 0.0000 0.0000 22041.5948 -27255.3304 311.5290 -49296.9253 -27090.5366 310.2388 -37.7517 -23.4314 310503.5283 23.4391 23.0396 PRESSURE: 44922500 323.534 -133 -3.89993 -133 -764.423 -58.7427 -3.89993 -58.7427 205.439 GPRESSURE: 44922500 370.806 -146.789 92.8154 -48.4771 -698.295 -158.036 105.502 123.564 162.94 PRESSAVG: 44922500 62.4244 18.3732 16.4042 18.3732 -71.7265 16.7658 16.4042 16.7658 5.95355 GPRESSAVG: 44922500 61.517 18.1797 15.5785 18.9274 -74.1894 18.062 16.3971 16.7802 5.24843 TIMING: 44922500 CPU: 20835.8, 0.00853465/step Wall: 20835.8, 0.00853465/step, 12.0374 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44922500 1869.8380 10330.4525 6910.1030 88.7538 -68098.1780 -494.5136 0.0000 0.0000 21957.6339 -27435.9102 310.3423 -49393.5441 -27270.4615 310.1898 -78.4836 -54.8499 309582.2373 -1.1162 -2.4747 PRESSURE: 44923000 -473.021 78.8542 -71.7627 78.8542 -278.025 -53.8481 -71.7627 -53.8481 55.4529 GPRESSURE: 44923000 -315.805 89.3368 -1.84372 54.4454 -277.301 -128.69 40.6323 -167.787 -8.28635 PRESSAVG: 44923000 26.364 20.9739 -1.52641 20.9739 -2.49706 4.23852 -1.52641 4.23852 41.3545 GPRESSAVG: 44923000 26.5116 20.7173 -0.537856 23.661 -1.23047 4.59196 -0.352871 4.9212 42.5213 TIMING: 44923000 CPU: 20840.1, 0.00849779/step Wall: 20840.1, 0.00849778/step, 11.9842 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44923000 1865.3608 10243.0668 6889.7011 89.8636 -68021.4614 -483.1137 0.0000 0.0000 21852.4816 -27564.1011 308.8562 -49416.5827 -27404.5361 309.9191 -231.8644 -200.4641 310190.2535 21.7405 22.6008 LDB: ============= START OF LOAD BALANCING ============== 20842.9 LDB: ============== END OF LOAD BALANCING =============== 20842.9 LDB: =============== DONE WITH MIGRATION ================ 20842.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20843.2 LDB: Largest compute 3236 load 0.042166 is 14.0% of average load 0.300397 LDB: Average compute 0.010276 is 3.4% of average load 0.300397 LDB: TIME 20843.2 LOAD: AVG 0.300397 MAX 0.330768 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 20843.2 LOAD: AVG 0.300397 MAX 0.330768 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 20843.2 LOAD: AVG 0.300397 MAX 0.316562 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 20843.2 LDB: =============== DONE WITH MIGRATION ================ 20843.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44923500 -347.016 -105.913 -20.489 -105.913 -207.832 43.0028 -20.489 43.0028 53.7657 GPRESSURE: 44923500 -261.742 -101.029 94.3893 -114.05 -198.752 36.871 -51.8148 141.867 51.9858 PRESSAVG: 44923500 4.95291 38.2957 15.0708 38.2957 -18.8802 72.5635 15.0708 72.5635 14.4673 GPRESSAVG: 44923500 2.98645 36.98 14.0007 38.1734 -19.5808 72.3981 14.328 71.8197 15.0698 TIMING: 44923500 CPU: 20844.3, 0.00851871/step Wall: 20844.3, 0.00851872/step, 12.0126 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44923500 1906.2730 10411.1212 6887.2141 79.1453 -67947.6643 -468.5704 0.0000 0.0000 21887.1248 -27245.3564 309.3458 -49132.4812 -27075.9694 309.1215 -167.0274 -136.1694 310973.1058 0.1800 -0.5082 PRESSURE: 44924000 -185.4 -461.378 236.772 -461.378 -149.793 11.1622 236.772 11.1622 79.9864 GPRESSURE: 44924000 -93.862 -521.38 321.681 -536.177 -201.251 17.2817 209.379 235.204 104.558 PRESSAVG: 44924000 34.6369 -24.9909 -21.6602 -24.9909 34.3892 37.8372 -21.6602 37.8372 15.0193 GPRESSAVG: 44924000 34.5128 -24.5076 -23.2303 -25.4454 32.7895 38.5635 -22.8544 36.2457 15.8358 TIMING: 44924000 CPU: 20848.5, 0.00845597/step Wall: 20848.5, 0.00845597/step, 11.9229 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44924000 1883.9421 10372.0650 6863.3330 74.6579 -67885.9724 -644.9022 0.0000 0.0000 22106.1522 -27230.7245 312.4415 -49336.8767 -27052.9267 310.8453 -85.0687 -63.5185 311244.0881 28.0151 27.7127 PRESSURE: 44924500 43.7008 -71.6645 249.98 -71.6645 -23.4652 271.534 249.98 271.534 16.0935 GPRESSURE: 44924500 166.433 102.111 367.685 -218.947 -102.477 355.036 275.706 205.456 -7.64043 PRESSAVG: 44924500 72.6602 -67.1621 -9.29364 -67.1621 0.886837 -2.55499 -9.29364 -2.55499 -9.14481 GPRESSAVG: 44924500 70.6528 -68.7659 -10.4629 -67.3294 0.736787 -1.79155 -7.09699 -1.08419 -7.73978 TIMING: 44924500 CPU: 20852.8, 0.008449/step Wall: 20852.8, 0.00844901/step, 11.9119 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44924500 1884.5436 10308.4837 6883.7323 85.6180 -67737.9148 -713.5376 0.0000 0.0000 21784.3922 -27504.6825 307.8938 -49289.0748 -27333.8464 310.2028 12.1097 18.7718 312035.5112 21.4674 21.2166 LDB: ============= START OF LOAD BALANCING ============== 20856.4 LDB: ============== END OF LOAD BALANCING =============== 20856.4 LDB: =============== DONE WITH MIGRATION ================ 20856.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20856.8 LDB: Largest compute 2970 load 0.041707 is 13.8% of average load 0.301175 LDB: Average compute 0.010259 is 3.4% of average load 0.301175 LDB: TIME 20856.8 LOAD: AVG 0.301175 MAX 0.327575 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 20856.8 LOAD: AVG 0.301175 MAX 0.327575 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 20856.8 LOAD: AVG 0.301175 MAX 0.317717 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 20856.8 LDB: =============== DONE WITH MIGRATION ================ 20856.8 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 44925000 -157.929 -141.618 -8.26341 -141.618 364.484 529.301 -8.26341 529.301 -104.444 GPRESSURE: 44925000 -247.299 -100.493 -78.3491 -286.87 349.232 392.202 11.8575 426.197 -42.1335 PRESSAVG: 44925000 -25.6703 -5.03014 31.4865 -5.03014 2.68111 2.22644 31.4865 2.22644 -11.2289 GPRESSAVG: 44925000 -24.9678 -4.0536 32.2464 -5.614 2.47966 0.684213 30.6695 3.53894 -10.4535 TIMING: 44925000 CPU: 20857, 0.00850789/step Wall: 20857, 0.00850789/step, 11.9938 hours remaining, 3874.847656 MB of memory 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 1876.2979 10502.1603 6887.7984 106.7102 -67732.7859 -685.6842 0.0000 0.0000 21715.4266 -27330.0766 306.9191 -49045.5032 -27165.9133 308.8061 34.0373 19.9331 310980.0912 -11.4060 -10.9805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44925000 PRESSURE: 44925500 -212.297 5.51143 -60.1443 5.51143 -272.943 -162.19 -60.1443 -162.19 -53.2993 GPRESSURE: 44925500 -194.308 191.115 -35.1856 2.59856 -322.249 80.2944 -18.6081 -348.587 12.1707 PRESSAVG: 44925500 -50.3944 5.52111 40.711 5.52111 16.734 -42.979 40.711 -42.979 -39.0353 GPRESSAVG: 44925500 -50.5724 4.6592 41.9497 4.96432 16.2032 -42.7016 41.2161 -46.0413 -40.3308 TIMING: 44925500 CPU: 20861.2, 0.00843125/step Wall: 20861.2, 0.00843124/step, 11.8845 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44925500 1884.5465 10412.2824 6828.6117 84.2123 -67496.5958 -785.6706 0.0000 0.0000 21887.7416 -27184.8719 309.3545 -49072.6135 -27005.7901 310.2220 -179.5131 -168.1287 311408.0197 -24.2319 -24.9000 PRESSURE: 44926000 194.026 -291.276 -40.0571 -291.276 96.2499 -75.7684 -40.0571 -75.7684 -585.962 GPRESSURE: 44926000 234.058 -406.631 36.6312 -216.347 97.1749 -111.457 -110.842 -159.889 -507.276 PRESSAVG: 44926000 23.2112 -46.8898 -14.8701 -46.8898 19.9774 -3.60969 -14.8701 -3.60969 -12.4162 GPRESSAVG: 44926000 22.2118 -45.0443 -14.6112 -47.3098 19.7215 -5.21165 -15.762 -2.3825 -12.4153 TIMING: 44926000 CPU: 20865.5, 0.00843942/step Wall: 20865.5, 0.00843942/step, 11.8949 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44926000 1848.0775 10273.7586 6851.7207 78.8656 -67811.0464 -559.1616 0.0000 0.0000 21942.2076 -27375.5780 310.1243 -49317.7856 -27206.0839 309.8591 -98.5622 -58.6813 310605.8983 10.2574 9.8393 LDB: ============= START OF LOAD BALANCING ============== 20869.9 LDB: ============== END OF LOAD BALANCING =============== 20869.9 LDB: =============== DONE WITH MIGRATION ================ 20869.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20870.3 LDB: Largest compute 388 load 0.047032 is 15.6% of average load 0.302009 LDB: Average compute 0.010255 is 3.4% of average load 0.302009 LDB: TIME 20870.3 LOAD: AVG 0.302009 MAX 0.327069 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 20870.3 LOAD: AVG 0.302009 MAX 0.327069 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 20870.3 LOAD: AVG 0.302009 MAX 0.318212 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 20870.3 LDB: =============== DONE WITH MIGRATION ================ 20870.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44926500 278.585 -175.101 -349.393 -175.101 378.808 179.814 -349.393 179.814 121.051 GPRESSURE: 44926500 210.087 -179.905 -184.331 -162.027 410.462 134.922 -258.401 170.618 222.503 PRESSAVG: 44926500 -16.334 -6.46122 -8.07153 -6.46122 -10.7212 7.36698 -8.07153 7.36698 -8.14946 GPRESSAVG: 44926500 -15.5678 -7.59638 -6.65753 -6.83851 -10.2814 6.59574 -8.27866 8.46247 -7.59887 TIMING: 44926500 CPU: 20869.7, 0.00842956/step Wall: 20869.7, 0.00842957/step, 11.8798 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44926500 1872.2353 10199.3387 6846.4274 86.8107 -67541.5830 -650.8404 0.0000 0.0000 21922.8509 -27264.7605 309.8507 -49187.6114 -27090.8150 310.1432 259.4814 281.0172 311623.7376 -11.7349 -11.1494 PRESSURE: 44927000 -357.844 165.52 -108.183 165.52 -25.7124 61.393 -108.183 61.393 -474.561 GPRESSURE: 44927000 -328.73 41.1273 -101.445 37.1106 -69.7688 209.65 -151.535 41.8078 -500.295 PRESSAVG: 44927000 19.9312 19.4127 25.9692 19.4127 4.48402 -1.94131 25.9692 -1.94131 -21.8992 GPRESSAVG: 44927000 20.8826 17.611 23.9983 18.5183 3.79381 -2.28776 26.926 -0.580486 -21.6063 TIMING: 44927000 CPU: 20873.9, 0.00844061/step Wall: 20873.9, 0.00844061/step, 11.8942 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44927000 1831.2614 10352.6540 6828.0562 86.7652 -67656.6779 -656.7363 0.0000 0.0000 21946.3815 -27268.2959 310.1833 -49214.6774 -27097.3065 310.9442 -286.0390 -299.5979 311836.3165 0.8387 1.0234 PRESSURE: 44927500 48.6409 -31.6969 -323.606 -31.6969 -395.198 15.9493 -323.606 15.9493 23.6622 GPRESSURE: 44927500 138.486 -99.4201 -250.12 -108.291 -473.769 145.173 -294.224 325.402 51.4186 PRESSAVG: 44927500 -52.9249 33.6324 37.9217 33.6324 68.3443 -21.2998 37.9217 -21.2998 -7.73986 GPRESSAVG: 44927500 -52.0849 33.6783 39.5981 33.4305 69.0664 -22.6622 37.4544 -22.9715 -7.89933 TIMING: 44927500 CPU: 20878.1, 0.00841858/step Wall: 20878.1, 0.00841858/step, 11.862 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44927500 1921.1702 10415.3883 6865.3259 77.6294 -67638.6838 -747.1728 0.0000 0.0000 21833.7426 -27272.6002 308.5913 -49106.3428 -27102.0706 310.1251 -107.6318 -94.6213 311199.5799 2.5599 3.0274 LDB: ============= START OF LOAD BALANCING ============== 20883.4 LDB: ============== END OF LOAD BALANCING =============== 20883.4 LDB: =============== DONE WITH MIGRATION ================ 20883.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20883.8 LDB: Largest compute 103 load 0.043218 is 14.3% of average load 0.301452 LDB: Average compute 0.010284 is 3.4% of average load 0.301452 LDB: TIME 20883.8 LOAD: AVG 0.301452 MAX 0.322445 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 20883.8 LOAD: AVG 0.301452 MAX 0.322445 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 20883.8 LOAD: AVG 0.301452 MAX 0.317293 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 20883.8 LDB: =============== DONE WITH MIGRATION ================ 20883.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44928000 -43.9316 -287.991 118.969 -287.991 -213.126 -151.711 118.969 -151.711 -375.355 GPRESSURE: 44928000 -135.926 -219.703 211.76 -280.434 -293.923 -62.8821 186.281 28.5393 -267.156 PRESSAVG: 44928000 -12.293 -21.2937 7.29577 -21.2937 46.5651 40.5912 7.29577 40.5912 11.4166 GPRESSAVG: 44928000 -13.3327 -20.8125 7.86008 -21.9696 47.9184 40.4609 6.56861 42.9582 11.2986 TIMING: 44928000 CPU: 20882.3, 0.00846448/step Wall: 20882.3, 0.00846448/step, 11.9255 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44928000 1874.1748 10269.7398 6851.7776 83.7049 -67342.9348 -941.6640 0.0000 0.0000 21946.0270 -27259.1747 310.1783 -49205.2017 -27097.0175 310.4872 -210.8041 -232.3349 310317.9856 15.2296 15.2947 PRESSURE: 44928500 726.608 -278.12 -321.163 -278.12 139.39 -155.38 -321.163 -155.38 190.337 GPRESSURE: 44928500 493.694 -183.805 -218.947 -175.478 339.265 -143.087 -358.217 -40.1413 270.267 PRESSAVG: 44928500 -32.3781 -2.5709 34.3425 -2.5709 31.9034 -36.9886 34.3425 -36.9886 7.48976 GPRESSAVG: 44928500 -32.86 -5.87729 34.5768 0.789422 30.2705 -38.1457 33.6956 -38.559 8.40662 TIMING: 44928500 CPU: 20886.5, 0.00840537/step Wall: 20886.5, 0.00840537/step, 11.8411 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44928500 1851.3310 10353.1897 6891.9354 75.9961 -67757.8119 -449.0415 0.0000 0.0000 21891.9570 -27142.4441 309.4141 -49034.4012 -26978.1700 311.1760 352.1114 367.7423 310956.0422 2.3384 1.9390 PRESSURE: 44929000 -719.069 30.779 64.1436 30.779 213.891 71.4259 64.1436 71.4259 81.3473 GPRESSURE: 44929000 -590.228 58.5153 52.9616 49.3757 198.377 11.5473 -138.926 45.3393 49.5092 PRESSAVG: 44929000 -10.5879 -15.518 27.0226 -15.518 -0.354371 -1.28494 27.0226 -1.28494 39.7879 GPRESSAVG: 44929000 -11.3002 -14.2375 25.4877 -17.8967 1.98582 -1.066 25.1516 -3.31634 39.5514 TIMING: 44929000 CPU: 20890.8, 0.00844159/step Wall: 20890.8, 0.00844159/step, 11.8909 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44929000 1823.1565 10272.0324 6888.5358 81.1958 -67754.7302 -714.8996 0.0000 0.0000 21842.2908 -27562.4186 308.7121 -49404.7094 -27379.8087 310.0969 -141.2772 -114.1137 311018.1972 9.6152 10.0790 PRESSURE: 44929500 -367.117 366.513 126.055 366.513 -1198.17 -60.5287 126.055 -60.5287 -320.942 GPRESSURE: 44929500 -395.658 165.506 119.222 368.961 -1025.6 -23.5906 136.026 -0.173239 -355 PRESSAVG: 44929500 51.8586 35.3406 72.085 35.3406 -25.0982 -72.6886 72.085 -72.6886 3.0589 GPRESSAVG: 44929500 52.4376 34.0308 71.7405 37.8549 -24.823 -73.4356 74.6574 -73.826 3.66851 TIMING: 44929500 CPU: 20895, 0.00848645/step Wall: 20895, 0.00848645/step, 11.9529 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44929500 1843.0956 10262.5647 6833.5943 75.9622 -67662.8612 -919.6694 0.0000 0.0000 21693.7288 -27873.5850 306.6124 -49567.3138 -27708.0925 307.3233 -628.7445 -592.0865 310795.2519 9.9397 10.4277 LDB: ============= START OF LOAD BALANCING ============== 20897 LDB: ============== END OF LOAD BALANCING =============== 20897 LDB: =============== DONE WITH MIGRATION ================ 20897 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20897.3 LDB: Largest compute 1378 load 0.041689 is 13.9% of average load 0.300640 LDB: Average compute 0.010266 is 3.4% of average load 0.300640 LDB: TIME 20897.3 LOAD: AVG 0.30064 MAX 0.33921 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 20897.3 LOAD: AVG 0.30064 MAX 0.33921 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 20897.3 LOAD: AVG 0.30064 MAX 0.317149 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 20897.3 LDB: =============== DONE WITH MIGRATION ================ 20897.3 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 44930000 -280.564 -253.506 -35.637 -253.506 388.118 49.5963 -35.637 49.5963 18.2163 GPRESSURE: 44930000 -392.901 -301.696 2.79203 -223.615 354.602 112.72 -130.998 108.466 195.009 PRESSAVG: 44930000 22.1057 -27.1525 1.67119 -27.1525 47.069 -27.7489 1.67119 -27.7489 -14.4032 GPRESSAVG: 44930000 22.2526 -24.5931 1.35184 -26.4788 45.8265 -28.3927 -0.0163916 -29.3269 -14.0864 TIMING: 44930000 CPU: 20899.3, 0.00852104/step Wall: 20899.3, 0.00852104/step, 12.0005 hours remaining, 3874.847656 MB of memory 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 1861.2002 10343.6480 6797.2404 71.6178 -67814.0758 -793.5787 0.0000 0.0000 21890.6821 -27643.2659 309.3961 -49533.9481 -27465.1799 307.5599 41.9235 52.2369 310407.2264 18.2572 17.9976 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44930000 PRESSURE: 44930500 497.46 115.559 105.825 115.559 -268.636 -391.422 105.825 -391.422 232.513 GPRESSURE: 44930500 544.909 349.33 203.944 304.42 -264.047 -509.339 41.323 -265.644 211.197 PRESSAVG: 44930500 -0.434265 -21.5906 35.1981 -21.5906 -22.5477 60.1053 35.1981 60.1053 -6.69922 GPRESSAVG: 44930500 -2.30818 -20.3008 36.1328 -23.0114 -19.9437 58.7112 36.7506 60.7616 -7.08257 TIMING: 44930500 CPU: 20903.5, 0.00842984/step Wall: 20903.5, 0.00842984/step, 11.8709 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44930500 1840.3440 10331.7469 6884.5150 85.1868 -67799.3348 -667.4941 0.0000 0.0000 21735.6314 -27589.4047 307.2046 -49325.0362 -27414.2849 308.8878 153.7791 164.0197 309755.0969 -9.8937 -9.7781 PRESSURE: 44931000 -236.22 -185.842 -369.922 -185.842 -797.639 254.255 -369.922 254.255 -184.673 GPRESSURE: 44931000 -302.799 -170.852 -438.33 -112.081 -689.12 308.123 -388.888 208.589 -228.143 PRESSAVG: 44931000 -12.9949 16.6772 -10.1201 16.6772 41.076 -24.323 -10.1201 -24.323 -4.65948 GPRESSAVG: 44931000 -11.3716 16.2128 -9.34946 15.1165 41.4021 -22.8638 -11.0694 -24.8773 -5.06308 TIMING: 44931000 CPU: 20907.7, 0.00850737/step Wall: 20907.7, 0.00850737/step, 11.9789 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44931000 1947.5593 10307.5612 6849.8149 83.6927 -67901.9114 -542.7088 0.0000 0.0000 21741.7576 -27514.2346 307.2912 -49255.9922 -27334.8239 309.1717 -406.1776 -406.6871 310619.8347 7.8072 8.3225 LDB: ============= START OF LOAD BALANCING ============== 20910.5 LDB: ============== END OF LOAD BALANCING =============== 20910.5 LDB: =============== DONE WITH MIGRATION ================ 20910.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20910.9 LDB: Largest compute 103 load 0.042839 is 14.2% of average load 0.301204 LDB: Average compute 0.010259 is 3.4% of average load 0.301204 LDB: TIME 20910.9 LOAD: AVG 0.301204 MAX 0.327969 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 20910.9 LOAD: AVG 0.301204 MAX 0.327969 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 20910.9 LOAD: AVG 0.301204 MAX 0.317741 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 20910.9 LDB: =============== DONE WITH MIGRATION ================ 20910.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44931500 199.628 232.033 314.422 232.033 -14.6975 194.488 314.422 194.488 -770.096 GPRESSURE: 44931500 38.0818 98.9103 271.432 34.9959 61.3619 162.796 57.291 285.595 -562.03 PRESSAVG: 44931500 -73.7754 22.2687 46.9186 22.2687 89.5385 13.2365 46.9186 13.2365 -8.14013 GPRESSAVG: 44931500 -72.1176 21.4872 46.2847 23.7038 91.6137 13.6849 47.4365 13.7 -8.39282 TIMING: 44931500 CPU: 20912, 0.00846205/step Wall: 20912, 0.00846205/step, 11.9139 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44931500 1834.7904 10415.4881 6939.8470 83.8839 -68022.8290 -725.7877 0.0000 0.0000 21809.6738 -27664.9336 308.2511 -49474.6075 -27499.0291 309.1323 -195.0553 -154.1956 310246.3976 2.5410 3.7011 PRESSURE: 44932000 -397.145 -59.8706 212.728 -59.8706 -42.1089 98.8308 212.728 98.8308 325.375 GPRESSURE: 44932000 -458.108 14.2882 204.776 -351.516 -74.8233 86.6631 472.53 93.2591 437.292 PRESSAVG: 44932000 -86.3521 62.1759 -19.3662 62.1759 70.4434 42.9934 -19.3662 42.9934 14.4079 GPRESSAVG: 44932000 -85.0825 62.2886 -17.2421 62.1955 71.1415 41.5054 -21.0492 42.2064 14.6927 TIMING: 44932000 CPU: 20916.2, 0.0084493/step Wall: 20916.2, 0.0084493/step, 11.8947 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44932000 1843.4829 10374.2115 6843.3348 94.9067 -67961.2471 -677.7992 0.0000 0.0000 21664.7588 -27818.3515 306.2029 -49483.1103 -27640.1281 308.8467 -37.9598 -31.8798 310295.8159 -0.5003 0.2506 PRESSURE: 44932500 49.4472 -91.4291 37.2889 -91.4291 -351.563 27.7246 37.2889 27.7246 -158.902 GPRESSURE: 44932500 -55.2363 -27.7804 113.062 -331.439 -193.196 -46.9586 19.2411 116.185 -228.288 PRESSAVG: 44932500 -43.5126 20.5858 -71.0795 20.5858 37.4713 -0.273403 -71.0795 -0.273403 -7.51281 GPRESSAVG: 44932500 -43.799 19.8869 -70.2478 21.535 38.607 0.431092 -67.3249 -0.911786 -9.11608 TIMING: 44932500 CPU: 20920.4, 0.00842738/step Wall: 20920.4, 0.00842738/step, 11.8627 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44932500 1838.8754 10423.9803 6905.9702 73.8210 -67942.9302 -511.4292 0.0000 0.0000 21867.0961 -27344.6166 309.0627 -49211.7126 -27171.2213 308.9715 -153.6725 -158.9067 310173.7478 -4.5181 -4.7694 LDB: ============= START OF LOAD BALANCING ============== 20924.1 LDB: ============== END OF LOAD BALANCING =============== 20924.1 LDB: =============== DONE WITH MIGRATION ================ 20924.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20924.4 LDB: Largest compute 103 load 0.043770 is 14.6% of average load 0.300679 LDB: Average compute 0.010272 is 3.4% of average load 0.300679 LDB: TIME 20924.4 LOAD: AVG 0.300679 MAX 0.322921 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 20924.4 LOAD: AVG 0.300679 MAX 0.322921 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 20924.4 LOAD: AVG 0.300679 MAX 0.316395 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 20924.4 LDB: =============== DONE WITH MIGRATION ================ 20924.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44933000 458.372 -434.475 333.555 -434.475 609.22 -259.755 333.555 -259.755 267.961 GPRESSURE: 44933000 544.86 -286.393 547.222 -323.837 555.89 -270.296 315.76 -289.841 168.279 PRESSAVG: 44933000 -58.9414 14.5432 -12.778 14.5432 46.6889 -24.0525 -12.778 -24.0525 -18.7182 GPRESSAVG: 44933000 -59.2209 15.7537 -11.9786 12.2761 45.9746 -22.4458 -14.1947 -23.9404 -18.4516 TIMING: 44933000 CPU: 20924.7, 0.0085027/step Wall: 20924.7, 0.0085027/step, 11.9675 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44933000 1859.5390 10349.3091 6876.8458 85.7694 -68159.1157 -425.4443 0.0000 0.0000 22150.8539 -27262.2428 313.0733 -49413.0967 -27102.2139 310.7038 445.1841 423.0095 309928.6905 -10.3235 -10.5660 PRESSURE: 44933500 -530.936 -169.747 92.6026 -169.747 152.8 197.737 92.6026 197.737 230.366 GPRESSURE: 44933500 -482.485 -193.987 146.162 -237.473 276.489 139.5 13.0033 393.743 81.0381 PRESSAVG: 44933500 -11.6757 15.2457 -13.6832 15.2457 40.4322 26.8003 -13.6832 26.8003 -22.2611 GPRESSAVG: 44933500 -9.65664 13.3339 -11.3508 17.1872 42.3304 26.1414 -14.6077 25.3035 -23.5032 TIMING: 44933500 CPU: 20928.9, 0.00840453/step Wall: 20928.9, 0.00840453/step, 11.8282 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44933500 1840.8770 10434.0962 6911.4689 82.0826 -68074.6613 -661.4477 0.0000 0.0000 21884.0888 -27583.4955 309.3029 -49467.5843 -27404.7135 310.4558 -49.2569 -41.6527 310575.8060 2.1651 3.0569 PRESSURE: 44934000 76.8154 322.736 19.5015 322.736 633.83 220.942 19.5015 220.942 61.6092 GPRESSURE: 44934000 48.8915 294.23 -53.028 194.261 717.951 266.532 113.845 156.16 81.1229 PRESSAVG: 44934000 -26.2484 -2.12037 -13.4602 -2.12037 7.38001 77.3175 -13.4602 77.3175 6.67472 GPRESSAVG: 44934000 -26.6221 -0.546784 -15.6169 -3.93716 6.47944 77.8768 -11.4092 75.2199 7.044 TIMING: 44934000 CPU: 20933.1, 0.00841791/step Wall: 20933.1, 0.00841791/step, 11.8459 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44934000 1874.1507 10279.1193 6824.0032 67.7437 -67789.3043 -629.7805 0.0000 0.0000 21769.8655 -27604.2024 307.6885 -49374.0679 -27429.2177 308.9516 257.4182 282.6552 311156.7486 -4.0645 -4.3662 LDB: ============= START OF LOAD BALANCING ============== 20937.6 LDB: ============== END OF LOAD BALANCING =============== 20937.6 LDB: =============== DONE WITH MIGRATION ================ 20937.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20937.9 LDB: Largest compute 1378 load 0.041982 is 14.0% of average load 0.299763 LDB: Average compute 0.010257 is 3.4% of average load 0.299763 LDB: TIME 20937.9 LOAD: AVG 0.299763 MAX 0.320605 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 20937.9 LOAD: AVG 0.299763 MAX 0.320605 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 20937.9 LOAD: AVG 0.299763 MAX 0.31586 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 20937.9 LDB: =============== DONE WITH MIGRATION ================ 20937.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44934500 -136.383 85.7004 -514.547 85.7004 27.2243 198.338 -514.547 198.338 225.191 GPRESSURE: 44934500 -152.437 210.184 -397.915 243.845 62.2883 23.8678 -383.822 96.7423 297.948 PRESSAVG: 44934500 42.5351 55.7857 -26.53 55.7857 -42.0945 30.1497 -26.53 30.1497 2.03985 GPRESSAVG: 44934500 43.4679 56.7961 -25.2915 54.0274 -41.0651 30.8013 -24.2399 29.2703 2.2574 TIMING: 44934500 CPU: 20937.3, 0.00852688/step Wall: 20937.3, 0.00852688/step, 11.998 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44934500 1862.6296 10196.3505 6839.6498 82.4826 -67799.1160 -562.8961 0.0000 0.0000 22079.3285 -27301.5709 312.0623 -49380.8995 -27115.3789 309.6542 38.6772 69.2663 310918.8269 0.8268 1.5534 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: 44935000 -1101.92 -262.631 246.579 -262.631 -470.341 104.041 246.579 104.041 56.2412 GPRESSURE: 44935000 -1023.38 -309.064 78.1005 -357.796 -353.835 100.829 102.852 177.559 -25.3469 PRESSAVG: 44935000 -14.2345 -33.0214 -37.1012 -33.0214 19.1054 46.7076 -37.1012 46.7076 -8.75001 GPRESSAVG: 44935000 -12.7047 -35.6654 -38.4273 -31.377 18.53 45.6386 -35.8324 46.8316 -9.83835 TIMING: 44935000 CPU: 20941.6, 0.0085186/step Wall: 20941.6, 0.0085186/step, 11.9852 hours remaining, 3874.847656 MB of memory 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 1852.1435 10328.1234 6837.0647 82.1904 -67716.1644 -711.9021 0.0000 0.0000 21987.5300 -27341.0145 310.7649 -49328.5445 -27168.7670 310.0884 -505.3412 -467.5217 311792.9550 -1.2930 -1.3377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44935000 PRESSURE: 44935500 257.635 45.088 167.692 45.088 -278.916 -160.164 167.692 -160.164 165.377 GPRESSURE: 44935500 203.204 -47.438 182.575 140.453 -51.4212 -148.849 44.4703 33.6952 34.7071 PRESSAVG: 44935500 -72.2256 -27.7823 -30.9256 -27.7823 88.0238 28.8023 -30.9256 28.8023 -0.732865 GPRESSAVG: 44935500 -72.3232 -26.7585 -31.2874 -28.4456 86.7228 29.8494 -33.1543 26.2238 -0.568319 TIMING: 44935500 CPU: 20945.8, 0.00848095/step Wall: 20945.8, 0.00848095/step, 11.931 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44935500 1936.2504 10281.8814 6860.3848 88.2738 -67968.4296 -508.1043 0.0000 0.0000 22028.3103 -27281.4332 311.3413 -49309.7435 -27108.6252 310.7864 48.0317 62.1634 310914.3287 5.0218 4.6104 LDB: ============= START OF LOAD BALANCING ============== 20951.2 LDB: ============== END OF LOAD BALANCING =============== 20951.2 LDB: =============== DONE WITH MIGRATION ================ 20951.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20951.5 LDB: Largest compute 1114 load 0.043285 is 14.3% of average load 0.301835 LDB: Average compute 0.010274 is 3.4% of average load 0.301835 LDB: TIME 20951.5 LOAD: AVG 0.301835 MAX 0.335357 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 20951.5 LOAD: AVG 0.301835 MAX 0.335357 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 20951.5 LOAD: AVG 0.301835 MAX 0.318085 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 20951.5 LDB: =============== DONE WITH MIGRATION ================ 20951.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44936000 811.643 199.403 81.4779 199.403 174.692 -193.81 81.4779 -193.81 61.4261 GPRESSURE: 44936000 877.932 137.062 7.83056 166.38 123.221 -143.237 33.8171 -156.119 117.877 PRESSAVG: 44936000 -24.9848 4.4764 -45.463 4.4764 69.3186 52.4354 -45.463 52.4354 -11.9912 GPRESSAVG: 44936000 -25.6941 3.66854 -44.1124 4.63781 66.6526 50.7524 -44.7526 53.3047 -9.96679 TIMING: 44936000 CPU: 20950.1, 0.00851294/step Wall: 20950.1, 0.00851294/step, 11.9749 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44936000 1878.5915 10208.8129 6897.0832 85.3625 -67937.8385 -417.9572 0.0000 0.0000 22015.4757 -27270.4699 311.1599 -49285.9456 -27097.4120 310.9789 349.2538 373.0098 309591.5502 10.7809 10.3306 PRESSURE: 44936500 206.495 -195.828 209.472 -195.828 -320.91 131.057 209.472 131.057 13.0097 GPRESSURE: 44936500 306.177 -363.1 249.449 -274.44 -279.575 189.356 140.875 -119.415 -75.3021 PRESSAVG: 44936500 17.0652 7.0015 -78.8854 7.0015 -16.4406 -8.6921 -78.8854 -8.6921 2.452 GPRESSAVG: 44936500 15.47 3.83773 -79.2297 5.45385 -13.8682 -7.72967 -79.1735 -10.8194 2.60989 TIMING: 44936500 CPU: 20954.3, 0.00846821/step Wall: 20954.3, 0.00846821/step, 11.9108 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44936500 1910.7611 10513.9587 6931.3009 90.4760 -67747.8322 -693.9591 0.0000 0.0000 21896.6514 -27098.6433 309.4804 -48995.2947 -26938.2229 310.7351 -33.8018 -16.2334 310355.5226 1.0255 1.4039 PRESSURE: 44937000 -263.294 86.5131 75.0935 86.5131 -87.0889 405.101 75.0935 405.101 -111.968 GPRESSURE: 44937000 77.1069 -28.4379 85.4892 -138.118 -304.879 169.431 165.909 282.716 -178.965 PRESSAVG: 44937000 -5.66185 11.5924 5.29644 11.5924 46.702 -13.3477 5.29644 -13.3477 50.5739 GPRESSAVG: 44937000 -5.8777 12.9111 4.91879 10.0212 45.8897 -14.9015 3.89484 -14.7528 51.0873 TIMING: 44937000 CPU: 20958.5, 0.00843467/step Wall: 20958.5, 0.00843467/step, 11.8624 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44937000 1877.5338 10418.5390 6935.4566 83.9822 -67512.4718 -753.4675 0.0000 0.0000 22075.9822 -26874.4456 312.0150 -48950.4278 -26694.8428 312.2472 -154.1171 -135.5788 311258.0837 30.5380 30.3664 PRESSURE: 44937500 652.673 169.414 -359.519 169.414 207.18 211.267 -359.519 211.267 144.183 GPRESSURE: 44937500 735.874 93.7047 -494.544 285.953 309.826 176.921 -396.89 152.652 71.9288 PRESSAVG: 44937500 10.6949 31.3575 0.412476 31.3575 32.1819 3.34009 0.412476 3.34009 -7.89593 GPRESSAVG: 44937500 9.22944 30.8138 -0.56896 31.4306 32.4992 3.57302 -0.254778 3.68437 -8.64612 TIMING: 44937500 CPU: 20962.7, 0.00838124/step Wall: 20962.7, 0.00838124/step, 11.7861 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44937500 1841.7009 10390.1504 6903.1868 79.7817 -67741.2374 -628.1800 0.0000 0.0000 22045.3624 -27109.2352 311.5823 -49154.5976 -26934.9366 311.8197 334.6787 372.5431 311915.2948 11.6603 11.0275 LDB: ============= START OF LOAD BALANCING ============== 20964.7 LDB: ============== END OF LOAD BALANCING =============== 20964.7 LDB: =============== DONE WITH MIGRATION ================ 20964.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20965 LDB: Largest compute 2961 load 0.043334 is 14.5% of average load 0.299195 LDB: Average compute 0.010207 is 3.4% of average load 0.299195 LDB: TIME 20965 LOAD: AVG 0.299195 MAX 0.321714 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 20965 LOAD: AVG 0.299195 MAX 0.321714 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 20965 LOAD: AVG 0.299195 MAX 0.31475 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 20965 LDB: =============== DONE WITH MIGRATION ================ 20965 Info: useSync: 1 useProxySync: 0 PRESSURE: 44938000 -84.476 -49.9491 265.088 -49.9491 -223.884 -126.853 265.088 -126.853 264.592 GPRESSURE: 44938000 -273.991 -57.5744 191.514 -47.4984 65.4342 -226.838 190.93 -175.139 230.362 PRESSAVG: 44938000 -41.6565 20.3877 -3.4053 20.3877 37.197 -19.615 -3.4053 -19.615 -36.9362 GPRESSAVG: 44938000 -42.8357 18.7869 -2.51961 22.0821 40.6442 -19.2404 -3.14009 -19.2032 -38.0262 TIMING: 44938000 CPU: 20967, 0.00847977/step Wall: 20967, 0.00847977/step, 11.9235 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44938000 1888.9898 10284.5793 6813.5735 83.6986 -67778.6992 -715.5452 0.0000 0.0000 22117.5614 -27305.8417 312.6027 -49423.4031 -27132.9694 311.0407 -14.5892 7.2683 309907.2499 -13.7986 -13.4059 PRESSURE: 44938500 -263.584 446.753 92.6732 446.753 -66.5118 119.893 92.6732 119.893 661.428 GPRESSURE: 44938500 -111.072 567.434 176.955 440.44 -16.4415 170.409 -75.2345 97.7074 542.317 PRESSAVG: 44938500 13.6489 12.2297 -16.8837 12.2297 10.2821 -26.9926 -16.8837 -26.9926 -15.9452 GPRESSAVG: 44938500 14.8773 13.7212 -16.1946 12.2576 9.2838 -26.096 -18.1096 -28.9183 -16.2469 TIMING: 44938500 CPU: 20971.2, 0.00850946/step Wall: 20971.2, 0.00850946/step, 11.9641 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44938500 1854.8208 10420.8492 6847.8402 77.6983 -67916.9728 -592.3760 0.0000 0.0000 22061.4933 -27246.6470 311.8103 -49308.1403 -27077.7405 310.7187 110.4442 138.2680 310294.5377 2.6619 2.6381 PRESSURE: 44939000 -242.324 -200.722 308.457 -200.722 -223.864 -328.387 308.457 -328.387 -479.768 GPRESSURE: 44939000 -337.756 -46.8172 372.302 -440.219 -178.554 -202.873 156.719 5.23583 -466.28 PRESSAVG: 44939000 -66.5242 10.2664 -13.134 10.2664 44.7866 -20.4488 -13.134 -20.4488 -5.89385 GPRESSAVG: 44939000 -67.2061 10.2779 -13.6513 9.7015 44.9521 -18.4084 -13.8272 -21.6664 -6.4908 TIMING: 44939000 CPU: 20975.5, 0.00847725/step Wall: 20975.5, 0.00847725/step, 11.9176 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44939000 1831.5295 10232.8837 6860.8324 68.5840 -67948.1063 -706.6471 0.0000 0.0000 21881.9779 -27778.9459 309.2730 -49660.9238 -27599.1012 309.9060 -315.3187 -327.5302 310909.1417 -9.2105 -9.5816 LDB: ============= START OF LOAD BALANCING ============== 20978.3 LDB: ============== END OF LOAD BALANCING =============== 20978.3 LDB: =============== DONE WITH MIGRATION ================ 20978.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20978.6 LDB: Largest compute 3054 load 0.042065 is 14.1% of average load 0.298826 LDB: Average compute 0.010250 is 3.4% of average load 0.298826 LDB: TIME 20978.6 LOAD: AVG 0.298826 MAX 0.321865 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 20978.6 LOAD: AVG 0.298826 MAX 0.321865 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 20978.6 LOAD: AVG 0.298826 MAX 0.315066 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 20978.6 LDB: =============== DONE WITH MIGRATION ================ 20978.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44939500 111.022 110.969 44.7532 110.969 -291.587 61.756 44.7532 61.756 196.993 GPRESSURE: 44939500 -27.1831 94.1119 135.029 121.252 -262.853 177.414 -28.1709 21.14 340.755 PRESSAVG: 44939500 -79.3133 23.0836 -5.90098 23.0836 68.6887 -5.11322 -5.90098 -5.11322 -16.8553 GPRESSAVG: 44939500 -78.0043 21.0063 -5.3946 22.9551 69.9191 -6.40067 -6.6026 -3.57057 -16.3444 TIMING: 44939500 CPU: 20979.7, 0.00847005/step Wall: 20979.7, 0.00847005/step, 11.9063 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44939500 1936.1619 10409.2185 6901.2381 74.4203 -68010.9788 -459.6883 0.0000 0.0000 21955.1692 -27194.4591 310.3075 -49149.6283 -27027.9578 309.3976 5.4763 16.9064 310665.0193 -9.1600 -8.1432 WRITING COORDINATES TO DCD FILE AT STEP 44940000 WRITING COORDINATES TO RESTART FILE AT STEP 44940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44940000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44940000 269.959 -272.519 -142.875 -272.519 256.36 -224.908 -142.875 -224.908 34.3867 GPRESSURE: 44940000 181.72 -172.436 -301.065 -46.8404 347.442 -255.397 32.5639 -282.002 88.427 PRESSAVG: 44940000 -42.2548 43.894 14.8968 43.894 58.2128 -3.52716 14.8968 -3.52716 21.0919 GPRESSAVG: 44940000 -41.2167 43.4908 15.1058 43.8448 57.0023 -3.67426 17.5375 -2.83254 21.7701 TIMING: 44940000 CPU: 20984, 0.00853036/step Wall: 20984, 0.00853036/step, 11.9899 hours remaining, 3874.847656 MB of memory 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 1907.9474 10206.0432 6865.3101 81.3040 -67772.0395 -844.8744 0.0000 0.0000 22072.3510 -27483.9583 311.9637 -49556.3092 -27306.9585 310.6336 186.9019 205.8632 310797.4218 12.3500 12.5186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44940000 PRESSURE: 44940500 -198.444 -21.1638 -32.7021 -21.1638 107.171 353.724 -32.7021 353.724 766.969 GPRESSURE: 44940500 14.2461 -120.986 -185.298 187.544 13.7143 398.895 186.388 185.52 638.19 PRESSAVG: 44940500 -82.1856 38.3126 31.1668 38.3126 18.329 10.7175 31.1668 10.7175 -8.79842 GPRESSAVG: 44940500 -81.7906 39.0769 31.6213 39.367 17.251 11.4729 32.1469 9.60492 -11.7848 TIMING: 44940500 CPU: 20988.2, 0.00844937/step Wall: 20988.2, 0.00844937/step, 11.8749 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44940500 1867.2730 10315.4986 6888.9116 72.9495 -67730.5490 -766.0075 0.0000 0.0000 22038.5621 -27313.3618 311.4862 -49351.9239 -27144.9151 310.4753 225.2319 222.0502 310871.4573 -24.2183 -25.4415 LDB: ============= START OF LOAD BALANCING ============== 20991.8 LDB: ============== END OF LOAD BALANCING =============== 20991.8 LDB: =============== DONE WITH MIGRATION ================ 20991.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20992.2 LDB: Largest compute 1378 load 0.042862 is 14.3% of average load 0.300178 LDB: Average compute 0.010265 is 3.4% of average load 0.300178 LDB: TIME 20992.2 LOAD: AVG 0.300178 MAX 0.320479 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 20992.2 LOAD: AVG 0.300178 MAX 0.320479 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 20992.2 LOAD: AVG 0.300178 MAX 0.316512 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 20992.2 LDB: =============== DONE WITH MIGRATION ================ 20992.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44941000 -783.026 280.618 144.353 280.618 -19.3706 18.839 144.353 18.839 -355.753 GPRESSURE: 44941000 -728.19 89.1397 46.7144 313.179 -57.2241 -56.0643 19.9397 -43.7422 -353.502 PRESSAVG: 44941000 11.8564 28.4598 5.53174 28.4598 -1.01324 -42.9698 5.53174 -42.9698 -26.0093 GPRESSAVG: 44941000 11.2441 27.1149 5.9931 27.3916 -0.545317 -42.6443 4.50551 -42.7656 -24.6515 TIMING: 44941000 CPU: 20992.4, 0.00846519/step Wall: 20992.4, 0.00846519/step, 11.8959 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44941000 1895.0117 10338.6161 6859.5286 83.2474 -67738.8622 -567.0361 0.0000 0.0000 21834.3220 -27295.1727 308.5995 -49129.4946 -27121.9711 310.6439 -386.0498 -379.6389 312153.9441 -5.0554 -4.6509 PRESSURE: 44941500 -91.2135 -375.687 -86.2065 -375.687 -491.661 123.58 -86.2065 123.58 -268.816 GPRESSURE: 44941500 -137.896 -561.934 -68.5179 -316.395 -421.8 237.359 -70.2134 -39.9812 -161.228 PRESSAVG: 44941500 -38.7089 3.00959 11.7169 3.00959 -37.0255 -15.5365 11.7169 -15.5365 20.9122 GPRESSAVG: 44941500 -38.3467 4.0546 11.0887 1.53597 -37.0137 -17.8775 10.4879 -17.1198 22.4149 TIMING: 44941500 CPU: 20996.6, 0.00846106/step Wall: 20996.6, 0.00846106/step, 11.889 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44941500 1812.9704 10322.4827 6856.3059 87.8089 -67662.5885 -770.9114 0.0000 0.0000 21933.9285 -27420.0035 310.0073 -49353.9320 -27240.7025 309.6870 -283.8970 -240.3080 312208.0130 -18.2741 -17.6485 PRESSURE: 44942000 502.317 261.917 179.328 261.917 227.581 -697.669 179.328 -697.669 178.476 GPRESSURE: 44942000 417.244 428.015 172.156 121.696 353.832 -432.347 229.595 -455.571 155.323 PRESSAVG: 44942000 -36.4282 21.4961 -66.5502 21.4961 84.5158 6.55069 -66.5502 6.55069 -29.3197 GPRESSAVG: 44942000 -34.5857 20.3443 -66.924 22.142 84.6428 6.62155 -66.4016 6.01587 -30.2643 TIMING: 44942000 CPU: 21000.9, 0.00844376/step Wall: 21000.9, 0.00844376/step, 11.8635 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44942000 1870.2690 10283.1416 6852.8999 93.4999 -67670.5167 -721.7085 0.0000 0.0000 22089.9142 -27202.5007 312.2120 -49292.4149 -27027.9490 310.4233 302.7914 308.7998 310865.7118 6.2559 6.5976 LDB: ============= START OF LOAD BALANCING ============== 21005.4 LDB: ============== END OF LOAD BALANCING =============== 21005.4 LDB: =============== DONE WITH MIGRATION ================ 21005.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21005.7 LDB: Largest compute 130 load 0.042791 is 14.3% of average load 0.299506 LDB: Average compute 0.010252 is 3.4% of average load 0.299506 LDB: TIME 21005.7 LOAD: AVG 0.299506 MAX 0.331302 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21005.7 LOAD: AVG 0.299506 MAX 0.331302 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21005.7 LOAD: AVG 0.299506 MAX 0.315819 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21005.7 LDB: =============== DONE WITH MIGRATION ================ 21005.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44942500 -84.1431 -103.028 13.549 -103.028 51.3509 14.1381 13.549 14.1381 354.564 GPRESSURE: 44942500 -99.0293 -238.524 -19.4613 -81.5759 248.446 -35.9673 -60.5214 22.8443 245.882 PRESSAVG: 44942500 -66.0771 22.5763 -28.1035 22.5763 58.4516 21.0565 -28.1035 21.0565 18.7619 GPRESSAVG: 44942500 -65.1124 20.2281 -27.472 24.7503 57.7609 19.7132 -29.3244 21.2931 17.6726 TIMING: 44942500 CPU: 21005.1, 0.00852572/step Wall: 21005.1, 0.00852572/step, 11.9774 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44942500 1804.0024 10282.7859 6854.0743 86.6834 -67427.7677 -890.9508 0.0000 0.0000 22109.5014 -27181.6711 312.4888 -49291.1725 -27002.1205 310.4727 107.2574 131.7661 310683.9966 3.7121 3.4404 PRESSURE: 44943000 -421.071 -193.158 454.691 -193.158 278.115 168.575 454.691 168.575 -235.014 GPRESSURE: 44943000 -308.414 -273.656 561.178 -257.674 314.213 151.819 502.188 407.708 -335.217 PRESSAVG: 44943000 -19.5095 19.504 49.025 19.504 36.2402 19.4742 49.025 19.4742 -18.3528 GPRESSAVG: 44943000 -18.7495 19.7002 48.8392 19.4734 33.9216 22.8834 47.4384 19.792 -17.8244 TIMING: 44943000 CPU: 21009.4, 0.00846863/step Wall: 21009.4, 0.00846863/step, 11.8961 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44943000 1895.7392 10201.7444 6877.0355 84.5661 -67510.3504 -717.2981 0.0000 0.0000 22080.1356 -27088.4277 312.0737 -49168.5633 -26911.6337 311.4134 -125.9896 -109.8059 312394.9785 -0.5407 -0.8841 PRESSURE: 44943500 82.4243 215.632 -212.286 215.632 -71.4675 254.539 -212.286 254.539 -903.787 GPRESSURE: 44943500 11.184 126.54 -266.042 309.021 -32.228 208.077 -281 377.441 -838.253 PRESSAVG: 44943500 -39.997 -29.4659 25.8917 -29.4659 -7.22439 -27.342 25.8917 -27.342 -12.0475 GPRESSAVG: 44943500 -41.7431 -28.7567 24.246 -31.5691 -5.61827 -26.1945 25.4178 -27.6421 -13.3164 TIMING: 44943500 CPU: 21013.6, 0.00843772/step Wall: 21013.6, 0.00843772/step, 11.8515 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44943500 1858.6975 10338.5872 6837.8860 88.0303 -67737.0563 -590.0684 0.0000 0.0000 21870.2362 -27333.6875 309.1071 -49203.9237 -27158.5776 309.7157 -297.6100 -286.4322 312106.6275 -19.7563 -20.2259 LDB: ============= START OF LOAD BALANCING ============== 21018.9 LDB: ============== END OF LOAD BALANCING =============== 21018.9 LDB: =============== DONE WITH MIGRATION ================ 21018.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21019.3 LDB: Largest compute 145 load 0.043309 is 14.4% of average load 0.299883 LDB: Average compute 0.010221 is 3.4% of average load 0.299883 LDB: TIME 21019.3 LOAD: AVG 0.299883 MAX 0.3253 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21019.3 LOAD: AVG 0.299883 MAX 0.3253 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21019.3 LOAD: AVG 0.299883 MAX 0.316127 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21019.3 LDB: =============== DONE WITH MIGRATION ================ 21019.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44944000 159.247 85.5051 134.883 85.5051 932.144 75.1974 134.883 75.1974 -281.871 GPRESSURE: 44944000 276.49 -65.2569 -22.2186 98.6702 808.942 70.5508 125.413 62.272 -204.874 PRESSAVG: 44944000 -83.7926 -31.6307 -45.073 -31.6307 71.4878 6.53179 -45.073 6.53179 13.2803 GPRESSAVG: 44944000 -83.8468 -31.8413 -45.1622 -30.9772 70.0702 6.09287 -46.4066 5.34428 13.4807 TIMING: 44944000 CPU: 21017.8, 0.00848532/step Wall: 21017.8, 0.00848532/step, 11.9172 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44944000 1845.4212 10270.9301 6848.9407 96.7351 -67701.6407 -594.7024 0.0000 0.0000 21844.9457 -27389.3702 308.7496 -49234.3159 -27226.1268 309.5321 269.8399 293.5191 310642.0160 0.3252 -0.0986 PRESSURE: 44944500 152.286 334.436 98.4108 334.436 -130.95 -77.3956 98.4108 -77.3956 -56.929 GPRESSURE: 44944500 275.477 129.493 87.209 422.197 -125.937 -54.4531 33.1484 -90.5702 -107.462 PRESSAVG: 44944500 -77.0839 -27.5506 12.9214 -27.5506 4.34284 -47.3589 12.9214 -47.3589 -6.67735 GPRESSAVG: 44944500 -76.6113 -27.0019 13.2034 -26.5314 3.78835 -46.1289 14.4536 -44.1279 -7.51833 TIMING: 44944500 CPU: 21022.1, 0.00850697/step Wall: 21022.1, 0.00850697/step, 11.9464 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44944500 1842.2544 10299.5254 6847.2294 82.2245 -67628.2145 -646.2682 0.0000 0.0000 21999.9793 -27203.2698 310.9408 -49203.2491 -27038.4438 309.9901 -11.8643 14.0260 309812.7391 -26.4728 -26.7804 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: 44945000 -86.0187 7.87474 296.452 7.87474 -114.62 -321.033 296.452 -321.033 372.385 GPRESSURE: 44945000 -102.216 7.3651 232.801 -140.726 -53.1616 -414.713 140.227 -237.907 281.264 PRESSAVG: 44945000 1.73088 -28.5473 40.1015 -28.5473 28.9891 -22.1656 40.1015 -22.1656 -5.8872 GPRESSAVG: 44945000 3.77968 -30.7868 39.812 -29.8549 30.0476 -20.4013 38.2075 -24.8931 -6.22994 TIMING: 44945000 CPU: 21026.3, 0.00851712/step Wall: 21026.3, 0.00851712/step, 11.9595 hours remaining, 3874.847656 MB of memory 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 1899.5675 10290.2887 6862.2635 80.9189 -67565.4936 -799.5057 0.0000 0.0000 21970.0017 -27261.9589 310.5171 -49231.9606 -27091.7478 310.8231 57.2486 41.9622 310168.2740 8.2776 9.1991 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44945000 PRESSURE: 44945500 -57.8676 88.0939 8.93219 88.0939 -129.014 -86.255 8.93219 -86.255 -445.062 GPRESSURE: 44945500 -129.942 -13.551 -79.3238 185.776 -57.1263 -115.612 158.841 -13.3822 -337.204 PRESSAVG: 44945500 62.5964 -47.4756 -56.0569 -47.4756 -16.6858 -37.2904 -56.0569 -37.2904 -4.74135 GPRESSAVG: 44945500 61.9274 -47.8485 -57.5629 -48.1655 -15.3693 -37.4865 -56.528 -37.4748 -3.25003 TIMING: 44945500 CPU: 21030.6, 0.00842971/step Wall: 21030.6, 0.00842971/step, 11.8355 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44945500 1884.1549 10415.2669 6859.1864 90.1902 -67702.1531 -737.3773 0.0000 0.0000 21756.0351 -27434.6970 307.4930 -49190.7320 -27273.4185 310.1639 -210.6477 -174.7576 310943.2887 13.7231 14.4360 LDB: ============= START OF LOAD BALANCING ============== 21032.5 LDB: ============== END OF LOAD BALANCING =============== 21032.5 LDB: =============== DONE WITH MIGRATION ================ 21032.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21032.9 LDB: Largest compute 103 load 0.043710 is 14.5% of average load 0.300600 LDB: Average compute 0.010261 is 3.4% of average load 0.300600 LDB: TIME 21032.9 LOAD: AVG 0.3006 MAX 0.324658 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21032.9 LOAD: AVG 0.3006 MAX 0.324658 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21032.9 LOAD: AVG 0.3006 MAX 0.316884 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21032.9 LDB: =============== DONE WITH MIGRATION ================ 21032.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44946000 314.834 78.6194 108.337 78.6194 -926.637 -63.0405 108.337 -63.0405 636.666 GPRESSURE: 44946000 310.873 123.201 110.47 108.003 -831.725 -151.602 209.886 -107.183 597.955 PRESSAVG: 44946000 29.1871 -38.7893 -10.8895 -38.7893 11.4108 -31.9612 -10.8895 -31.9612 0.167003 GPRESSAVG: 44946000 30.3293 -35.8592 -9.19537 -39.9635 12.2162 -32.6438 -11.7101 -32.3348 -0.562438 TIMING: 44946000 CPU: 21034.8, 0.00847336/step Wall: 21034.8, 0.00847336/step, 11.8957 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44946000 1912.8406 10411.5171 6948.5277 80.3470 -67802.2902 -699.3832 0.0000 0.0000 21929.0425 -27219.3986 309.9382 -49148.4411 -27046.4832 310.8549 8.2878 25.7011 311166.9987 13.5883 13.9943 PRESSURE: 44946500 32.0453 -189.731 18.1869 -189.731 -30.0662 88.6885 18.1869 88.6885 1.4372 GPRESSURE: 44946500 21.7326 -251.605 -172.744 -157.897 -23.0294 31.5203 207.406 11.8944 66.2022 PRESSAVG: 44946500 21.2482 29.7807 -5.70889 29.7807 6.52655 10.8676 -5.70889 10.8676 -2.49072 GPRESSAVG: 44946500 20.9857 31.1777 -5.03251 30.483 5.78722 13.0015 -5.36282 7.29506 -1.27543 TIMING: 44946500 CPU: 21039, 0.00848714/step Wall: 21039, 0.00848714/step, 11.9138 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44946500 1879.9276 10398.9205 6867.2792 83.9036 -67804.5641 -827.7352 0.0000 0.0000 22040.2531 -27362.0153 311.5101 -49402.2684 -27186.8179 310.5103 1.1388 21.6351 309062.5241 8.4280 8.4992 PRESSURE: 44947000 -125.937 -289.992 230.541 -289.992 -919.117 202.876 230.541 202.876 -420.906 GPRESSURE: 44947000 -263.218 -195.825 21.3981 -154.529 -737.708 86.5877 180.57 172.752 -422.989 PRESSAVG: 44947000 -12.1986 -22.6019 -12.0469 -22.6019 -23.7606 28.6216 -12.0469 28.6216 -11.5873 GPRESSAVG: 44947000 -12.7451 -21.3288 -10.8619 -21.2836 -23.9001 29.8505 -12.5199 28.4638 -11.0542 TIMING: 44947000 CPU: 21043.3, 0.00851036/step Wall: 21043.3, 0.00851036/step, 11.9452 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44947000 1855.9344 10367.2292 6878.0500 76.6076 -67861.7383 -817.9973 0.0000 0.0000 22037.5376 -27464.3769 311.4717 -49501.9145 -27292.7056 310.4506 -488.6532 -474.6380 310942.1900 -15.8489 -15.8998 LDB: ============= START OF LOAD BALANCING ============== 21046.1 LDB: ============== END OF LOAD BALANCING =============== 21046.1 LDB: =============== DONE WITH MIGRATION ================ 21046.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21046.4 LDB: Largest compute 103 load 0.044069 is 14.7% of average load 0.300270 LDB: Average compute 0.010240 is 3.4% of average load 0.300270 LDB: TIME 21046.4 LOAD: AVG 0.30027 MAX 0.320174 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21046.5 LOAD: AVG 0.30027 MAX 0.320174 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21046.5 LOAD: AVG 0.30027 MAX 0.316226 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21046.5 LDB: =============== DONE WITH MIGRATION ================ 21046.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44947500 350.502 215.108 -435.866 215.108 -134.932 -7.68855 -435.866 -7.68855 -364.974 GPRESSURE: 44947500 304.052 -96.1174 -362.39 108.648 -116.217 -18.3365 -283.457 -95.3765 -207.787 PRESSAVG: 44947500 -17.9156 2.69448 3.36534 2.69448 -18.985 -11.3697 3.36534 -11.3697 -34.9187 GPRESSAVG: 44947500 -16.1929 1.39929 2.69971 4.02105 -20.2415 -13.041 3.71454 -11.0619 -35.4163 TIMING: 44947500 CPU: 21047.5, 0.00847597/step Wall: 21047.5, 0.00847597/step, 11.8958 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44947500 1831.1614 10345.3391 6862.9645 78.0418 -68107.6603 -479.3262 0.0000 0.0000 22039.6493 -27429.8303 311.5015 -49469.4796 -27256.5730 310.0780 -49.8014 -6.6505 309520.7556 -23.9398 -23.9502 PRESSURE: 44948000 266.949 182.36 66.2025 182.36 704.095 -299.806 66.2025 -299.806 -28.763 GPRESSURE: 44948000 327.919 194.731 -154.962 49.88 641.294 -317.632 96.7275 49.4246 40.3689 PRESSAVG: 44948000 -25.4797 -87.0226 6.87353 -87.0226 22.2804 71.5879 6.87353 71.5879 48.5132 GPRESSAVG: 44948000 -25.9157 -86.239 6.65338 -87.1193 21.7365 69.9691 8.50616 71.2638 50.0713 TIMING: 44948000 CPU: 21051.7, 0.00844287/step Wall: 21051.7, 0.00844287/step, 11.8482 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44948000 1825.6087 10264.1665 6892.0899 84.8496 -68058.8565 -505.9957 0.0000 0.0000 21881.2819 -27616.8556 309.2632 -49498.1376 -27441.7584 308.9217 314.0937 336.5274 309276.2937 15.1046 15.2974 PRESSURE: 44948500 296.869 -161.936 -204.037 -161.936 143.578 61.8675 -204.037 61.8675 727.481 GPRESSURE: 44948500 230.17 -274.558 -239.276 190.583 301.114 135.046 -119.266 111.892 754.25 PRESSAVG: 44948500 -56.0413 -7.14517 -24.2636 -7.14517 65.2248 55.2624 -24.2636 55.2624 4.92942 GPRESSAVG: 44948500 -56.3958 -7.85431 -22.8153 -7.05428 66.1518 56.2822 -24.4119 53.4048 5.06678 TIMING: 44948500 CPU: 21056, 0.00846109/step Wall: 21056, 0.00846109/step, 11.8726 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44948500 1839.8799 10392.2039 6852.0184 86.2625 -68189.7576 -438.4486 0.0000 0.0000 21919.1218 -27538.7196 309.7980 -49457.8415 -27371.2008 309.2498 389.3093 428.5113 309559.5946 4.7043 4.9409 LDB: ============= START OF LOAD BALANCING ============== 21059.6 LDB: ============== END OF LOAD BALANCING =============== 21059.6 LDB: =============== DONE WITH MIGRATION ================ 21059.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21060 LDB: Largest compute 2961 load 0.043484 is 14.5% of average load 0.300188 LDB: Average compute 0.010231 is 3.4% of average load 0.300188 LDB: TIME 21060 LOAD: AVG 0.300188 MAX 0.324785 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21060 LOAD: AVG 0.300188 MAX 0.324785 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21060 LOAD: AVG 0.300188 MAX 0.316675 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21060 LDB: =============== DONE WITH MIGRATION ================ 21060 Info: useSync: 1 useProxySync: 0 PRESSURE: 44949000 -517.826 -334.793 94.7855 -334.793 -268.527 -357.734 94.7855 -357.734 61.0174 GPRESSURE: 44949000 -305.994 -140.245 185.263 -268.687 -204.857 -284.749 17.9648 -471.809 -155.975 PRESSAVG: 44949000 26.9988 61.4624 -5.80743 61.4624 33.7945 12.0229 -5.80743 12.0229 2.05372 GPRESSAVG: 44949000 26.6688 64.1942 -6.42036 58.778 32.8852 10.519 -7.54195 13.9552 1.65695 TIMING: 44949000 CPU: 21060.2, 0.00845319/step Wall: 21060.2, 0.0084532/step, 11.8603 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44949000 1853.1330 10244.2146 6866.1346 82.7113 -67804.4680 -685.5208 0.0000 0.0000 21921.1849 -27522.6105 309.8272 -49443.7953 -27354.4877 308.5312 -241.7787 -222.2757 311009.2159 20.9490 20.4036 PRESSURE: 44949500 -116.455 -222.267 -231.443 -222.267 468.615 26.4551 -231.443 26.4551 119.179 GPRESSURE: 44949500 26.8608 -246.074 -234.365 -215.744 473.117 -53.5146 -93.2045 -237.327 -19.046 PRESSAVG: 44949500 -51.7605 28.7029 -47.2126 28.7029 24.9466 -48.2957 -47.2126 -48.2957 15.4332 GPRESSAVG: 44949500 -51.7726 26.6962 -47.5925 26.7409 26.3982 -47.6801 -47.0699 -49.6427 14.2565 TIMING: 44949500 CPU: 21064.4, 0.00847892/step Wall: 21064.4, 0.00847892/step, 11.8952 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44949500 1839.8749 10243.9512 6809.7907 80.3657 -67911.9518 -609.0557 0.0000 0.0000 21917.8970 -27629.1280 309.7807 -49547.0250 -27447.0422 308.2753 157.1134 160.3106 310992.2613 -3.7936 -3.7060 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: 44950000 136.023 -13.8819 -68.1665 -13.8819 27.778 318.614 -68.1665 318.614 -373.36 GPRESSURE: 44950000 178.876 -12.5577 -218.31 -117.534 -33.6523 350.149 51.1962 130.88 -299.429 PRESSAVG: 44950000 48.7246 14.6752 -32.9206 14.6752 19.663 -61.4434 -32.9206 -61.4434 28.8293 GPRESSAVG: 44950000 49.0223 14.957 -32.7287 16.251 19.7377 -64.5152 -35.0791 -60.8836 27.4568 TIMING: 44950000 CPU: 21068.7, 0.00848324/step Wall: 21068.7, 0.00848324/step, 11.9001 hours remaining, 3874.847656 MB of memory 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 1888.7372 10221.3454 6863.8710 77.8987 -68078.2131 -462.5610 0.0000 0.0000 21969.2714 -27519.6505 310.5068 -49488.9219 -27342.4537 308.9147 -69.8530 -51.4020 308561.4383 32.4056 32.0723 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44950000 LDB: ============= START OF LOAD BALANCING ============== 21073.2 LDB: ============== END OF LOAD BALANCING =============== 21073.2 LDB: =============== DONE WITH MIGRATION ================ 21073.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21073.5 LDB: Largest compute 1260 load 0.043940 is 14.6% of average load 0.299967 LDB: Average compute 0.010256 is 3.4% of average load 0.299967 LDB: TIME 21073.5 LOAD: AVG 0.299967 MAX 0.322662 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21073.5 LOAD: AVG 0.299967 MAX 0.322662 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21073.6 LOAD: AVG 0.299967 MAX 0.316389 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21073.6 LDB: =============== DONE WITH MIGRATION ================ 21073.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44950500 385.479 5.84537 -554.379 5.84537 415.098 -104.894 -554.379 -104.894 -148.059 GPRESSURE: 44950500 432.777 -0.430187 -370.236 -98.8775 364.069 -263.077 -547.603 -282.986 -79.9675 PRESSAVG: 44950500 33.7555 -53.8739 -7.46493 -53.8739 -23.3633 -38.79 -7.46493 -38.79 -12.7407 GPRESSAVG: 44950500 33.7034 -55.7815 -7.15813 -52.6299 -24.78 -37.554 -6.48447 -38.6397 -9.84439 TIMING: 44950500 CPU: 21072.9, 0.00850014/step Wall: 21072.9, 0.00850014/step, 11.9226 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44950500 1884.0069 10489.5972 6868.9260 75.2459 -67870.1890 -585.1835 0.0000 0.0000 21973.2628 -27164.3338 310.5632 -49137.5966 -26998.2899 311.0911 217.5061 238.9596 309282.2071 -0.7828 -0.3070 PRESSURE: 44951000 32.6018 -166.504 197.406 -166.504 -260.044 -388.178 197.406 -388.178 -330.864 GPRESSURE: 44951000 176.978 -121.281 130.508 -339.227 -386.4 -365.648 279.006 -367.562 -285.483 PRESSAVG: 44951000 33.5666 -34.177 43.9466 -34.177 -64.7595 -76.7285 43.9466 -76.7285 -2.96437 GPRESSAVG: 44951000 33.8629 -32.6972 43.2383 -33.0747 -63.885 -78.7554 44.7944 -74.2021 -3.69155 TIMING: 44951000 CPU: 21077.2, 0.00847685/step Wall: 21077.2, 0.00847685/step, 11.8888 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44951000 1917.5487 10465.1573 6807.1664 85.4200 -67888.2782 -625.1713 0.0000 0.0000 21950.7023 -27287.4548 310.2444 -49238.1571 -27116.6375 311.0732 -186.1021 -164.9683 311090.1545 -11.3858 -11.2379 PRESSURE: 44951500 146.387 73.9181 71.7873 73.9181 -288.295 140.901 71.7873 140.901 460.312 GPRESSURE: 44951500 147.168 -189.281 87.9695 214.363 -97.7304 145.201 157.214 351.523 383.529 PRESSAVG: 44951500 -38.8187 -21.6927 -27.0405 -21.6927 58.8926 -27.112 -27.0405 -27.112 7.34027 GPRESSAVG: 44951500 -39.0317 -22.7471 -26.1389 -24.2349 57.7151 -27.1224 -26.4947 -28.2775 9.24658 TIMING: 44951500 CPU: 21081.4, 0.00845361/step Wall: 21081.4, 0.00845361/step, 11.855 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44951500 1842.9847 10406.8911 6809.3629 83.5053 -67486.5503 -742.2931 0.0000 0.0000 21852.8014 -27233.2980 308.8607 -49086.0994 -27061.4924 310.2698 106.1349 144.3222 312985.8967 9.1381 9.3100 LDB: ============= START OF LOAD BALANCING ============== 21086.8 LDB: ============== END OF LOAD BALANCING =============== 21086.8 LDB: =============== DONE WITH MIGRATION ================ 21086.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21087.1 LDB: Largest compute 3089 load 0.041028 is 13.7% of average load 0.300341 LDB: Average compute 0.010252 is 3.4% of average load 0.300341 LDB: TIME 21087.1 LOAD: AVG 0.300341 MAX 0.323248 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21087.1 LOAD: AVG 0.300341 MAX 0.323248 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21087.1 LOAD: AVG 0.300341 MAX 0.316855 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21087.1 LDB: =============== DONE WITH MIGRATION ================ 21087.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44952000 -106.355 72.5543 -0.715602 72.5543 114.913 458.135 -0.715602 458.135 187.269 GPRESSURE: 44952000 -7.1883 -126.235 -96.0982 73.7961 197.958 294.425 202.755 364.529 74.9626 PRESSAVG: 44952000 31.6888 -56.1266 -23.4245 -56.1266 26.4949 25.1985 -23.4245 25.1985 10.7954 GPRESSAVG: 44952000 32.3991 -57.7736 -24.599 -55.8925 24.7402 24.1546 -24.1531 24.0466 10.9638 TIMING: 44952000 CPU: 21085.7, 0.00850071/step Wall: 21085.7, 0.00850071/step, 11.9199 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44952000 1835.5812 10425.5960 6798.6869 84.6419 -68004.5141 -586.9876 0.0000 0.0000 21850.6646 -27596.3311 308.8305 -49446.9958 -27426.7677 310.4230 65.2754 88.5774 310454.3440 22.9930 22.7010 PRESSURE: 44952500 434.745 -126.175 -109.801 -126.175 12.2152 338.424 -109.801 338.424 -408.003 GPRESSURE: 44952500 497.991 -203.905 -25.0685 -224.676 -46.9958 181.702 -105.223 83.5365 -384.64 PRESSAVG: 44952500 66.9221 -1.84127 -5.00716 -1.84127 -45.9723 42.7955 -5.00716 42.7955 -2.25184 GPRESSAVG: 44952500 66.1836 -0.637111 -1.31779 -2.31235 -47.0391 42.646 -4.84058 43.3293 -2.45234 TIMING: 44952500 CPU: 21089.9, 0.00840799/step Wall: 21089.9, 0.00840799/step, 11.7887 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44952500 1899.6560 10443.5346 6818.2591 75.2766 -67970.5085 -637.4838 0.0000 0.0000 21947.7900 -27423.4761 310.2032 -49371.2660 -27248.9947 309.4943 12.9860 22.1183 311240.9442 6.2326 5.5640 PRESSURE: 44953000 169.305 -261.488 -263.97 -261.488 -455.721 -83.6424 -263.97 -83.6424 -456.12 GPRESSURE: 44953000 88.6958 -260.879 -192.377 -168.592 -392.064 10.9424 -184.812 -58.4276 -426.537 PRESSAVG: 44953000 20.2867 -65.2177 -5.42097 -65.2177 60.712 10.3153 -5.42097 10.3153 -1.86478 GPRESSAVG: 44953000 21.2746 -66.9831 -4.99135 -64.3953 62.1882 9.56114 -5.54956 10.3278 -3.23942 TIMING: 44953000 CPU: 21094.1, 0.00841724/step Wall: 21094.1, 0.00841725/step, 11.8005 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44953000 1855.4551 10432.9722 6784.6716 89.8265 -67797.0510 -726.9046 0.0000 0.0000 21992.5265 -27368.5037 310.8355 -49361.0303 -27195.9832 309.1648 -247.5118 -243.3017 311237.7714 26.3780 26.7411 PRESSURE: 44953500 34.3719 -402.261 -1.64074 -402.261 -45.0727 -67.574 -1.64074 -67.574 -539.307 GPRESSURE: 44953500 12.3864 -416.776 39.4552 -502.443 18.8816 -97.0368 -17.0524 -99.3009 -579.495 PRESSAVG: 44953500 5.11329 -15.4302 -6.62172 -15.4302 13.8513 20.8306 -6.62172 20.8306 15.8845 GPRESSAVG: 44953500 6.16045 -16.4974 -6.36249 -16.3777 13.8796 20.6072 -6.54144 19.9514 14.4674 TIMING: 44953500 CPU: 21098.3, 0.00845468/step Wall: 21098.3, 0.00845468/step, 11.8518 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44953500 1865.2486 10368.8703 6834.6488 84.0048 -67852.8098 -669.2512 0.0000 0.0000 21820.3729 -27548.9156 308.4023 -49369.2885 -27385.8629 309.6883 -183.3360 -182.7423 310176.1680 11.6164 11.5025 LDB: ============= START OF LOAD BALANCING ============== 21100.3 LDB: ============== END OF LOAD BALANCING =============== 21100.3 LDB: =============== DONE WITH MIGRATION ================ 21100.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21100.6 LDB: Largest compute 103 load 0.043145 is 14.3% of average load 0.300710 LDB: Average compute 0.010284 is 3.4% of average load 0.300710 LDB: TIME 21100.6 LOAD: AVG 0.30071 MAX 0.320171 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21100.6 LOAD: AVG 0.30071 MAX 0.320171 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21100.6 LOAD: AVG 0.30071 MAX 0.316943 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21100.6 LDB: =============== DONE WITH MIGRATION ================ 21100.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44954000 -556.887 14.9503 308.742 14.9503 -56.9594 445.749 308.742 445.749 689.84 GPRESSURE: 44954000 -387.023 198.242 300.946 229.167 -167.991 338.94 95.6535 386.526 593.043 PRESSAVG: 44954000 -62.2579 34.3301 2.1684 34.3301 60.9759 24.9328 2.1684 24.9328 -27.7285 GPRESSAVG: 44954000 -62.0394 35.5823 2.81972 35.4474 61.0255 25.6585 0.264519 24.4162 -24.9535 TIMING: 44954000 CPU: 21102.5, 0.00845079/step Wall: 21102.5, 0.00845079/step, 11.8452 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44954000 1844.3554 10346.6350 6804.9673 81.5565 -67601.9456 -839.8647 0.0000 0.0000 21817.9758 -27546.3203 308.3685 -49364.2961 -27371.0979 309.4333 25.3310 12.6763 310036.8106 -9.6701 -8.6558 PRESSURE: 44954500 315.613 168.493 -169.914 168.493 34.1084 -65.646 -169.914 -65.646 353.383 GPRESSURE: 44954500 188.006 178.292 -185.407 217.789 373.929 -104.78 -311.12 56.8643 206.531 PRESSAVG: 44954500 79.5578 1.61837 36.5823 1.61837 -65.0658 40.7638 36.5823 40.7638 5.39457 GPRESSAVG: 44954500 79.7917 0.840637 38.3996 3.02156 -65.4975 39.9164 38.2933 41.3077 4.81497 TIMING: 44954500 CPU: 21106.7, 0.00841115/step Wall: 21106.7, 0.00841115/step, 11.7885 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44954500 1895.8198 10306.1537 6798.5893 84.3710 -67997.6470 -650.7728 0.0000 0.0000 21889.3316 -27674.1544 309.3770 -49563.4859 -27504.4594 308.9909 234.3681 256.1553 309003.0134 6.6289 6.3697 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: 44955000 314.167 -22.6574 246.49 -22.6574 -93.9345 -115.935 246.49 -115.935 685.697 GPRESSURE: 44955000 250.434 163.955 411.573 63.9256 10.8589 0.60282 198.238 -213.546 585.263 PRESSAVG: 44955000 6.68191 -45.8846 -1.11506 -45.8846 -26.4552 8.30767 -1.11506 8.30767 21.2564 GPRESSAVG: 44955000 7.534 -45.5468 0.955862 -45.793 -26.2754 7.00616 -2.14932 8.67964 20.9572 TIMING: 44955000 CPU: 21111, 0.0084796/step Wall: 21111, 0.0084796/step, 11.8832 hours remaining, 3874.847656 MB of memory 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 1843.5541 10392.1229 6849.7402 76.4636 -67931.7912 -624.3310 0.0000 0.0000 21629.5289 -27764.7125 305.7050 -49394.2413 -27595.3176 308.6513 301.9766 282.1855 309106.5090 0.4944 0.7386 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44955000 LDB: ============= START OF LOAD BALANCING ============== 21113.8 LDB: ============== END OF LOAD BALANCING =============== 21113.8 LDB: =============== DONE WITH MIGRATION ================ 21113.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21114.1 LDB: Largest compute 3196 load 0.043889 is 14.6% of average load 0.301033 LDB: Average compute 0.010293 is 3.4% of average load 0.301033 LDB: TIME 21114.1 LOAD: AVG 0.301033 MAX 0.324862 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21114.2 LOAD: AVG 0.301033 MAX 0.324862 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21114.2 LOAD: AVG 0.301033 MAX 0.317248 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21114.2 LDB: =============== DONE WITH MIGRATION ================ 21114.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44955500 326.908 167.822 307.831 167.822 314.668 -303.858 307.831 -303.858 595.933 GPRESSURE: 44955500 384.344 286.554 311.677 279.79 338.846 -288.358 266.133 -377.769 564.506 PRESSAVG: 44955500 -40.4103 -6.79696 -23.4391 -6.79696 33.1943 16.9014 -23.4391 16.9014 19.7352 GPRESSAVG: 44955500 -39.6598 -6.56043 -24.094 -4.50901 33.4208 18.0186 -23.5903 14.763 19.2607 TIMING: 44955500 CPU: 21115.2, 0.00852035/step Wall: 21115.2, 0.00852035/step, 11.9391 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44955500 1845.4224 10366.5440 6896.1906 87.6860 -68104.6363 -535.1394 0.0000 0.0000 21803.1647 -27640.7679 308.1591 -49443.9326 -27480.3518 308.1133 412.5029 429.2319 309536.4132 4.1731 4.3405 PRESSURE: 44956000 252.842 -47.4083 -64.036 -47.4083 541.473 -600.158 -64.036 -600.158 462.25 GPRESSURE: 44956000 381.974 -183.714 39.7522 -16.7641 514.187 -538.117 17.0306 -584.332 460.029 PRESSAVG: 44956000 -37.8529 -48.1882 -41.172 -48.1882 89.6222 4.33904 -41.172 4.33904 4.25924 GPRESSAVG: 44956000 -39.69 -49.3535 -41.3084 -50.8461 90.3306 4.19807 -38.827 3.77207 4.141 TIMING: 44956000 CPU: 21119.5, 0.00848415/step Wall: 21119.5, 0.00848415/step, 11.8872 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44956000 1866.0365 10487.1161 6845.7304 71.6593 -68118.9056 -436.7898 0.0000 0.0000 21753.7425 -27531.4107 307.4606 -49285.1531 -27368.0500 309.2713 418.8549 452.0633 309474.8918 18.6762 18.2605 PRESSURE: 44956500 180.477 52.4015 283.033 52.4015 -80.3867 -413.202 283.033 -413.202 547.521 GPRESSURE: 44956500 250.863 133.568 368.579 -64.5091 -12.8054 -425.131 221.496 -451.54 451.745 PRESSAVG: 44956500 13.8688 -66.568 -30.3522 -66.568 10.4443 -43.876 -30.3522 -43.876 -37.8849 GPRESSAVG: 44956500 14.3343 -65.5812 -29.362 -65.8418 9.58632 -43.3156 -31.843 -46.4692 -37.187 TIMING: 44956500 CPU: 21123.7, 0.00847773/step Wall: 21123.7, 0.00847773/step, 11.8771 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44956500 1879.6926 10487.1391 6847.7426 78.7761 -67807.5857 -665.5566 0.0000 0.0000 21902.8198 -27276.9720 309.5676 -49179.7918 -27105.5574 309.7535 215.8703 229.9343 310045.9770 -4.5239 -4.4221 LDB: ============= START OF LOAD BALANCING ============== 21127.4 LDB: ============== END OF LOAD BALANCING =============== 21127.4 LDB: =============== DONE WITH MIGRATION ================ 21127.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21127.7 LDB: Largest compute 1378 load 0.041798 is 13.9% of average load 0.300356 LDB: Average compute 0.010288 is 3.4% of average load 0.300356 LDB: TIME 21127.7 LOAD: AVG 0.300356 MAX 0.333438 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21127.7 LOAD: AVG 0.300356 MAX 0.333438 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21127.7 LOAD: AVG 0.300356 MAX 0.31682 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21127.7 LDB: =============== DONE WITH MIGRATION ================ 21127.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44957000 655.094 -109.739 -82.4805 -109.739 -26.6059 -33.4903 -82.4805 -33.4903 230.597 GPRESSURE: 44957000 590.156 -212.857 24.602 -45.6911 18.0195 -80.4363 -198.038 -130.648 290.647 PRESSAVG: 44957000 27.4818 -83.5392 -20.1203 -83.5392 -34.3871 -18.7357 -20.1203 -18.7357 1.52756 GPRESSAVG: 44957000 29.0733 -87.9852 -17.7816 -82.8624 -35.0272 -20.3948 -21.0036 -16.4213 1.86922 TIMING: 44957000 CPU: 21128, 0.00849149/step Wall: 21128, 0.00849149/step, 11.8952 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44957000 1873.9845 10317.7802 6833.7128 79.3936 -67748.8333 -696.4374 0.0000 0.0000 22011.2901 -27329.1094 311.1007 -49340.3995 -27156.0418 310.2032 286.3616 299.6075 310437.5886 -1.7926 -1.3616 PRESSURE: 44957500 -385.544 -174.4 44.5548 -174.4 -150.8 231.757 44.5548 231.757 -418.909 GPRESSURE: 44957500 -232.072 -356.866 -58.6441 -144.978 -266.308 214.008 70.7467 110.765 -399.154 PRESSAVG: 44957500 -51.3645 -63.451 -5.01575 -63.451 14.5051 4.40989 -5.01575 4.40989 5.66384 GPRESSAVG: 44957500 -50.7856 -64.7166 -6.95224 -63.297 13.9109 3.07702 -4.28322 4.22837 6.55679 TIMING: 44957500 CPU: 21132.2, 0.00844508/step Wall: 21132.2, 0.00844508/step, 11.829 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44957500 1865.0646 10279.7675 6831.0508 84.6594 -67577.0104 -803.4746 0.0000 0.0000 22108.7395 -27211.2032 312.4780 -49319.9427 -27024.5729 310.2269 -318.4177 -299.1780 310569.0146 -10.3985 -10.1060 PRESSURE: 44958000 486.049 -5.76439 -184.315 -5.76439 573.866 284.205 -184.315 284.205 108.011 GPRESSURE: 44958000 398.569 224.403 -253.527 -113.018 663.883 262.127 56.6277 263.717 184.226 PRESSAVG: 44958000 -13.9699 -4.98239 -30.712 -4.98239 45.6625 -24.2187 -30.712 -24.2187 31.2141 GPRESSAVG: 44958000 -14.3813 -5.60526 -30.9692 -4.19724 45.8068 -24.1274 -30.9038 -22.8937 32.4736 TIMING: 44958000 CPU: 21136.4, 0.00844642/step Wall: 21136.4, 0.00844642/step, 11.8297 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44958000 1862.9851 10500.0201 6847.3298 97.2525 -67654.4821 -654.8209 0.0000 0.0000 21885.5259 -27116.1896 309.3232 -49001.7155 -26942.0628 309.9885 389.3088 415.5592 309384.0424 20.9689 21.2997 LDB: ============= START OF LOAD BALANCING ============== 21140.9 LDB: ============== END OF LOAD BALANCING =============== 21140.9 LDB: =============== DONE WITH MIGRATION ================ 21140.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21141.2 LDB: Largest compute 98 load 0.045566 is 15.2% of average load 0.300494 LDB: Average compute 0.010298 is 3.4% of average load 0.300494 LDB: TIME 21141.2 LOAD: AVG 0.300494 MAX 0.324003 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21141.2 LOAD: AVG 0.300494 MAX 0.324003 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21141.2 LOAD: AVG 0.300494 MAX 0.316974 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21141.3 LDB: =============== DONE WITH MIGRATION ================ 21141.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44958500 308.153 99.2756 146.877 99.2756 803.987 -267.947 146.877 -267.947 -41.7056 GPRESSURE: 44958500 345.837 119.214 -41.3806 65.0348 896.621 -218.882 245.734 -130.359 -98.7059 PRESSAVG: 44958500 -73.1516 -74.8415 -31.3904 -74.8415 78.22 -24.2539 -31.3904 -24.2539 -33.5527 GPRESSAVG: 44958500 -71.7134 -74.147 -32.0207 -76.2935 79.9654 -22.7728 -32.3271 -23.0007 -34.1835 TIMING: 44958500 CPU: 21140.6, 0.00847831/step Wall: 21140.6, 0.00847831/step, 11.8732 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44958500 1869.5089 10418.7816 6855.9294 79.6034 -67747.3065 -559.3275 0.0000 0.0000 22035.6170 -27047.1936 311.4445 -49082.8106 -26870.7529 310.7254 356.8116 381.2509 309338.5366 -9.4948 -8.6438 PRESSURE: 44959000 375.79 71.8266 -171.458 71.8266 763.044 50.8909 -171.458 50.8909 -121.023 GPRESSURE: 44959000 282.297 -50.0389 -117.621 119.203 809.103 -14.0975 -145.406 -24.1144 -52.4306 PRESSAVG: 44959000 -3.48175 -71.8737 34.1048 -71.8737 65.2709 -19.3021 34.1048 -19.3021 -1.33682 GPRESSAVG: 44959000 -3.06611 -71.5434 32.8834 -71.4245 64.5006 -19.8205 34.4492 -21.4845 -1.1778 TIMING: 44959000 CPU: 21144.8, 0.00842701/step Wall: 21144.8, 0.00842701/step, 11.8001 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44959000 1888.4642 10340.3185 6888.6106 80.9741 -67754.4890 -624.2050 0.0000 0.0000 22055.9203 -27124.4064 311.7315 -49180.3267 -26940.4718 310.6564 339.2705 346.3229 309795.4592 20.1508 20.0856 PRESSURE: 44959500 114.549 -199.47 27.0995 -199.47 -56.7289 28.0124 27.0995 28.0124 382.584 GPRESSURE: 44959500 166.938 0.523574 103.463 -144.141 6.60478 -52.0952 141.812 -199.745 337.28 PRESSAVG: 44959500 -2.7496 -59.8964 -4.41986 -59.8964 30.034 -54.5448 -4.41986 -54.5448 12.2411 GPRESSAVG: 44959500 -3.46871 -60.0717 -3.79995 -59.6179 29.754 -54.8432 -3.09055 -54.0239 12.509 TIMING: 44959500 CPU: 21149.1, 0.00842894/step Wall: 21149.1, 0.00842894/step, 11.8017 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44959500 1842.9392 10302.7137 6885.5167 101.4540 -67602.3128 -754.4319 0.0000 0.0000 21934.2151 -27289.9060 310.0114 -49224.1211 -27113.1158 310.3226 146.8013 170.2745 309590.4308 13.1752 12.9314 LDB: ============= START OF LOAD BALANCING ============== 21154.4 LDB: ============== END OF LOAD BALANCING =============== 21154.4 LDB: =============== DONE WITH MIGRATION ================ 21154.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21154.8 LDB: Largest compute 3089 load 0.042938 is 14.3% of average load 0.300910 LDB: Average compute 0.010263 is 3.4% of average load 0.300910 LDB: TIME 21154.8 LOAD: AVG 0.30091 MAX 0.327641 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21154.8 LOAD: AVG 0.30091 MAX 0.327641 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21154.8 LOAD: AVG 0.30091 MAX 0.315833 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21154.8 LDB: =============== DONE WITH MIGRATION ================ 21154.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44960000 734.901 33.8372 -144.154 33.8372 469.319 -9.2757 -144.154 -9.2757 209.325 GPRESSURE: 44960000 571.723 47.8698 -133.287 53.6564 633.848 82.5235 -9.08527 -226.568 292.472 PRESSAVG: 44960000 -90.0768 -64.1377 63.0868 -64.1377 88.0329 -13.5124 63.0868 -13.5124 -1.19296 GPRESSAVG: 44960000 -90.6219 -64.6648 64.1446 -66.3556 88.2221 -14.9224 62.9937 -13.9801 -0.371484 TIMING: 44960000 CPU: 21153.3, 0.00849038/step Wall: 21153.3, 0.00849038/step, 11.8865 hours remaining, 3874.847656 MB of memory 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 1792.6324 10333.3921 6855.3597 79.0364 -67830.0729 -571.8126 0.0000 0.0000 21897.6697 -27443.7953 309.4948 -49341.4650 -27264.1018 309.6628 471.1819 499.3477 309925.8158 -1.0790 -0.9238 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 201.223 160.352 -195.675 160.352 328.757 60.3998 -195.675 60.3998 252.779 GPRESSURE: 44960500 248.989 107.831 -377.087 148.842 309.466 -64.1864 5.84785 -71.5189 251.615 PRESSAVG: 44960500 -56.5769 20.9806 26.8556 20.9806 56.5446 1.05461 26.8556 1.05461 -10.952 GPRESSAVG: 44960500 -56.7968 21.5966 26.5977 23.6829 56.832 1.553 28.4984 -0.523849 -9.69168 TIMING: 44960500 CPU: 21157.6, 0.00849213/step Wall: 21157.6, 0.00849213/step, 11.8878 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44960500 1848.5110 10201.7911 6891.3171 86.7474 -67907.1272 -487.4255 0.0000 0.0000 21957.1515 -27409.0348 310.3355 -49366.1862 -27231.2383 309.5529 260.9195 270.0232 310019.9756 -3.6614 -3.2188 PRESSURE: 44961000 -3.61483 -312.822 -64.1423 -312.822 -267.916 -80.3613 -64.1423 -80.3613 606.212 GPRESSURE: 44961000 157.063 -140.165 69.3483 -365.926 -368.716 -266.077 68.4908 154.989 564.877 PRESSAVG: 44961000 25.7305 -27.0496 30.7949 -27.0496 -6.69713 21.5685 30.7949 21.5685 -1.28284 GPRESSAVG: 44961000 25.612 -27.4188 31.3453 -27.8305 -5.58175 22.0282 30.1138 23.8839 -2.80418 TIMING: 44961000 CPU: 21161.8, 0.00846642/step Wall: 21161.8, 0.00846642/step, 11.8506 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44961000 1848.9094 10342.7322 6846.2695 88.8803 -67583.6435 -564.2813 0.0000 0.0000 21882.8071 -27138.3263 309.2848 -49021.1334 -26968.0430 309.8675 111.5603 117.7414 311613.8688 5.9168 5.7420 PRESSURE: 44961500 -47.8612 189.221 177.103 189.221 -130.809 14.2972 177.103 14.2972 -483.854 GPRESSURE: 44961500 -153.204 -35.3401 268.218 72.821 29.09 -65.1543 130.346 -169.277 -511.319 PRESSAVG: 44961500 103.829 -25.0294 22.9672 -25.0294 -62.7995 54.0018 22.9672 54.0018 10.3588 GPRESSAVG: 44961500 102.974 -25.6449 24.3204 -25.4185 -63.9382 54.5058 21.9013 53.5712 9.14562 TIMING: 44961500 CPU: 21166, 0.00844039/step Wall: 21166, 0.00844039/step, 11.813 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44961500 1909.9318 10385.1179 6823.9248 69.7213 -67581.2723 -744.8732 0.0000 0.0000 21965.7828 -27171.6670 310.4575 -49137.4498 -27008.6058 310.2282 -220.8412 -211.8109 311877.3268 17.1294 16.0606 LDB: ============= START OF LOAD BALANCING ============== 21168 LDB: ============== END OF LOAD BALANCING =============== 21168 LDB: =============== DONE WITH MIGRATION ================ 21168 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21168.3 LDB: Largest compute 3258 load 0.042068 is 14.0% of average load 0.300213 LDB: Average compute 0.010227 is 3.4% of average load 0.300213 LDB: TIME 21168.3 LOAD: AVG 0.300213 MAX 0.325953 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21168.3 LOAD: AVG 0.300213 MAX 0.325953 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21168.3 LOAD: AVG 0.300213 MAX 0.316627 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21168.3 LDB: =============== DONE WITH MIGRATION ================ 21168.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44962000 -359.793 -419.017 90.5034 -419.017 -262.12 -298.019 90.5034 -298.019 251.01 GPRESSURE: 44962000 -145.791 -267.382 175.023 -315.719 -267.891 -126.627 171.361 -338.777 117.868 PRESSAVG: 44962000 -75.7061 -44.433 7.17649 -44.433 13.337 24.9173 7.17649 24.9173 2.26211 GPRESSAVG: 44962000 -74.9752 -43.6942 7.18936 -44.7226 12.7529 23.9008 6.66016 23.7958 1.8732 TIMING: 44962000 CPU: 21170.2, 0.00843927/step Wall: 21170.2, 0.00843927/step, 11.8103 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44962000 1878.9259 10378.1382 6858.0793 78.9922 -67841.7045 -656.8858 0.0000 0.0000 21876.9508 -27427.5041 309.2020 -49304.4548 -27252.8016 309.9950 -123.6345 -98.6049 311385.0161 -20.0357 -20.1164 PRESSURE: 44962500 -159.944 -363.135 299.778 -363.135 -268.365 -347.457 299.778 -347.457 -608.152 GPRESSURE: 44962500 -132.929 -235.322 431.236 -413.21 -307.253 -294.508 370.319 -170.275 -540.791 PRESSAVG: 44962500 18.3561 -50.5531 22.2947 -50.5531 -29.4355 46.4646 22.2947 46.4646 21.4567 GPRESSAVG: 44962500 16.5103 -49.6795 23.1065 -48.7446 -28.3955 44.6779 21.7347 46.4454 19.862 TIMING: 44962500 CPU: 21174.5, 0.00845115/step Wall: 21174.5, 0.00845115/step, 11.8257 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44962500 1893.2040 10254.0353 6862.4132 77.4163 -67641.1592 -728.5975 0.0000 0.0000 22042.2144 -27240.4734 311.5378 -49282.6878 -27068.7562 309.7052 -345.4868 -326.9910 310588.3844 3.4591 2.6590 PRESSURE: 44963000 65.682 105.558 -205.074 105.558 72.1042 49.0423 -205.074 49.0423 233.134 GPRESSURE: 44963000 255.797 -125.95 -148.437 68.83 72.7501 66.7986 -32.6501 -7.74824 80.5575 PRESSAVG: 44963000 36.0922 1.96572 7.84366 1.96572 17.2984 6.84528 7.84366 6.84528 22.139 GPRESSAVG: 44963000 36.6536 2.00847 4.88638 1.36092 16.9965 5.61023 7.57863 5.75428 22.1619 TIMING: 44963000 CPU: 21178.7, 0.00849553/step Wall: 21178.7, 0.00849554/step, 11.8867 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44963000 1873.9310 10363.0863 6877.4133 94.8948 -67589.1069 -714.9184 0.0000 0.0000 21747.0159 -27347.6840 307.3655 -49094.6999 -27173.6093 309.2582 123.6400 136.3681 310915.0952 25.1765 25.2707 LDB: ============= START OF LOAD BALANCING ============== 21181.5 LDB: ============== END OF LOAD BALANCING =============== 21181.5 LDB: =============== DONE WITH MIGRATION ================ 21181.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21181.9 LDB: Largest compute 1378 load 0.043818 is 14.5% of average load 0.302089 LDB: Average compute 0.010295 is 3.4% of average load 0.302089 LDB: TIME 21181.9 LOAD: AVG 0.302089 MAX 0.324677 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21181.9 LOAD: AVG 0.302089 MAX 0.324677 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21181.9 LOAD: AVG 0.302089 MAX 0.318668 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21181.9 LDB: =============== DONE WITH MIGRATION ================ 21181.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44963500 -94.5426 -44.844 -273.753 -44.844 -578.939 13.3746 -273.753 13.3746 -120.825 GPRESSURE: 44963500 -119.249 25.0705 -323.194 -103.212 -501.303 -145.563 -86.8995 104.074 -136.042 PRESSAVG: 44963500 12.5276 5.34487 29.9707 5.34487 58.8697 28.1934 29.9707 28.1934 20.2078 GPRESSAVG: 44963500 11.8849 6.26026 29.4444 4.97338 57.5436 28.1102 33.0764 29.4287 19.4427 TIMING: 44963500 CPU: 21183, 0.00850455/step Wall: 21183, 0.00850455/step, 11.8981 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44963500 1839.0306 10397.9814 6852.9986 87.7981 -67579.6608 -797.7125 0.0000 0.0000 22016.1798 -27183.3850 311.1698 -49199.5648 -27005.9702 311.1531 -264.7691 -252.1982 309767.2756 30.5350 29.6238 PRESSURE: 44964000 -519.75 -263.055 -7.68361 -263.055 -653.687 75.947 -7.68361 75.947 -195.67 GPRESSURE: 44964000 -463.888 -490.73 -110.863 -197.192 -666.521 169.504 125.32 -32.8055 -288.812 PRESSAVG: 44964000 61.4816 64.7235 54.9703 64.7235 -50.3415 12.0024 54.9703 12.0024 -23.9284 GPRESSAVG: 44964000 63.4613 63.5134 57.1321 65.8259 -50.0387 11.2414 54.5301 12.9488 -22.8813 TIMING: 44964000 CPU: 21187.2, 0.00847532/step Wall: 21187.2, 0.00847532/step, 11.856 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44964000 1927.8032 10334.2317 6826.3426 81.7056 -67675.5214 -892.8486 0.0000 0.0000 21894.4366 -27503.8504 309.4491 -49398.2870 -27337.4130 310.7367 -456.3691 -473.0738 309619.8582 -4.2628 -3.1529 PRESSURE: 44964500 -226.24 -14.1433 -113.625 -14.1433 269.275 416.936 -113.625 416.936 326.748 GPRESSURE: 44964500 -130.278 61.5929 -185.182 196.995 266.061 392.76 0.887979 425.315 324.18 PRESSAVG: 44964500 -4.20924 -28.9865 56.8574 -28.9865 5.331 28.4255 56.8574 28.4255 -11.4332 GPRESSAVG: 44964500 -4.98245 -29.1938 57.1972 -28.7929 4.22626 27.7945 57.2413 27.9727 -10.1973 TIMING: 44964500 CPU: 21191.4, 0.00848183/step Wall: 21191.4, 0.00848183/step, 11.864 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44964500 1936.2526 10264.8687 6836.0657 81.0357 -67620.0663 -825.1149 0.0000 0.0000 21882.0998 -27444.8587 309.2748 -49326.9585 -27269.9446 310.5927 123.2610 153.3212 309718.0597 -3.4371 -3.6512 LDB: ============= START OF LOAD BALANCING ============== 21195.1 LDB: ============== END OF LOAD BALANCING =============== 21195.1 LDB: =============== DONE WITH MIGRATION ================ 21195.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21195.4 LDB: Largest compute 1378 load 0.042298 is 14.0% of average load 0.301076 LDB: Average compute 0.010279 is 3.4% of average load 0.301076 LDB: TIME 21195.4 LOAD: AVG 0.301076 MAX 0.326247 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21195.5 LOAD: AVG 0.301076 MAX 0.326247 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21195.5 LOAD: AVG 0.301076 MAX 0.317463 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21195.5 LDB: =============== DONE WITH MIGRATION ================ 21195.5 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 44965000 465.66 43.4732 302.043 43.4732 275.843 -70.5916 302.043 -70.5916 768.267 GPRESSURE: 44965000 524.385 -126.394 266.976 137.211 464.403 7.00546 136.57 -76.313 651.58 PRESSAVG: 44965000 25.7564 39.4125 9.17238 39.4125 -10.7535 -7.42497 9.17238 -7.42497 14.2243 GPRESSAVG: 44965000 27.5917 38.097 9.70388 39.1959 -10.1431 -5.35137 8.29403 -8.98707 14.6869 TIMING: 44965000 CPU: 21195.7, 0.00852896/step Wall: 21195.7, 0.00852896/step, 11.9287 hours remaining, 3874.847656 MB of memory 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 1871.5868 10299.5356 6827.7389 70.2815 -67527.8958 -833.9333 0.0000 0.0000 21962.7264 -27329.9600 310.4143 -49292.6864 -27153.0100 309.8214 503.2566 546.7893 308840.7663 9.7424 10.7118 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44965000 PRESSURE: 44965500 28.985 -70.0974 142.987 -70.0974 138.986 -34.4929 142.987 -34.4929 -803.157 GPRESSURE: 44965500 129.408 -152.64 102.639 -7.97772 84.0311 -76.3673 227.26 66.6523 -697.699 PRESSAVG: 44965500 -19.197 33.4719 -19.7778 33.4719 9.37463 -26.8879 -19.7778 -26.8879 -8.74734 GPRESSAVG: 44965500 -18.7389 30.6131 -18.196 33.5906 9.94789 -26.6512 -19.0227 -28.9312 -7.02048 TIMING: 44965500 CPU: 21199.9, 0.00846062/step Wall: 21199.9, 0.00846062/step, 11.8319 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44965500 1876.8760 10438.6432 6786.4907 93.6988 -67901.2754 -569.9157 0.0000 0.0000 21812.7039 -27462.7784 308.2939 -49275.4824 -27297.6049 309.7389 -211.7287 -161.4199 309885.9501 -6.1899 -5.2705 PRESSURE: 44966000 444.465 61.5295 719.17 61.5295 48.4263 163.429 719.17 163.429 -62.7637 GPRESSURE: 44966000 247.538 -99.9178 596.792 -22.9906 95.6444 483.79 351.08 28.0698 145.315 PRESSAVG: 44966000 -13.809 8.31937 -16.2283 8.31937 11.6525 -48.1739 -16.2283 -48.1739 3.47724 GPRESSAVG: 44966000 -14.4457 7.35819 -13.0918 7.72593 9.96308 -46.9336 -16.4087 -48.566 3.28127 TIMING: 44966000 CPU: 21204.2, 0.00851489/step Wall: 21204.2, 0.00851489/step, 11.9067 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44966000 1793.1603 10403.2239 6808.2870 91.9291 -68099.4666 -397.2401 0.0000 0.0000 21899.1704 -27500.9360 309.5160 -49400.1065 -27334.1354 310.1389 143.3758 162.8324 309682.1551 0.4402 -0.4005 LDB: ============= START OF LOAD BALANCING ============== 21208.7 LDB: ============== END OF LOAD BALANCING =============== 21208.7 LDB: =============== DONE WITH MIGRATION ================ 21208.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21209 LDB: Largest compute 2987 load 0.044187 is 14.7% of average load 0.300704 LDB: Average compute 0.010271 is 3.4% of average load 0.300704 LDB: TIME 21209 LOAD: AVG 0.300704 MAX 0.323939 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21209 LOAD: AVG 0.300704 MAX 0.323939 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21209 LOAD: AVG 0.300704 MAX 0.317232 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21209 LDB: =============== DONE WITH MIGRATION ================ 21209 Info: useSync: 1 useProxySync: 0 PRESSURE: 44966500 557.527 -118.348 -572.515 -118.348 93.0517 84.2904 -572.515 84.2904 292.049 GPRESSURE: 44966500 520.485 -100.977 -450.691 -91.8817 -27.906 -48.6043 -359.573 104.159 460.857 PRESSAVG: 44966500 54.9744 22.9026 -39.7456 22.9026 -38.3121 -5.74912 -39.7456 -5.74912 10.8927 GPRESSAVG: 44966500 54.2234 21.6601 -39.8742 23.3594 -38.1502 -6.73351 -39.2284 -5.09221 11.3081 TIMING: 44966500 CPU: 21208.4, 0.00848996/step Wall: 21208.4, 0.00848996/step, 11.8706 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44966500 1846.1087 10332.3877 6820.9640 89.4223 -67874.1848 -578.5563 0.0000 0.0000 21977.0174 -27386.8410 310.6163 -49363.8584 -27213.2858 308.9461 314.2092 317.8119 310987.0307 9.1850 9.1271 PRESSURE: 44967000 -247.399 -173.119 24.5532 -173.119 -308.127 -179.124 24.5532 -179.124 223.855 GPRESSURE: 44967000 -292.416 -181.648 19.2849 -26.2715 -73.4537 -151.124 117.405 -21.3181 128.562 PRESSAVG: 44967000 3.21948 -28.0211 -49.1267 -28.0211 -56.7418 31.708 -49.1267 31.708 7.21329 GPRESSAVG: 44967000 5.58421 -27.7177 -49.2554 -29.0761 -56.8084 30.2919 -47.7409 30.2588 7.65402 TIMING: 44967000 CPU: 21212.7, 0.00846788/step Wall: 21212.7, 0.00846788/step, 11.8386 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44967000 1895.1372 10294.9736 6807.8181 95.1480 -67692.9646 -595.5090 0.0000 0.0000 21968.2487 -27227.1481 310.4924 -49195.3968 -27051.7993 310.7084 -110.5570 -79.1024 311654.5463 -15.4363 -14.5234 PRESSURE: 44967500 -175.296 358.878 234.973 358.878 -300.755 79.0577 234.973 79.0577 -12.2965 GPRESSURE: 44967500 -112.394 -7.19112 135.858 385.744 -237.309 71.8519 186.153 97.1445 -91.5675 PRESSAVG: 44967500 -32.9092 36.4513 -78.6219 36.4513 13.3509 28.0919 -78.6219 28.0919 -10.2932 GPRESSAVG: 44967500 -33.1293 36.8602 -80.7071 37.5841 13.4681 27.2123 -79.8708 29.8944 -10.9719 TIMING: 44967500 CPU: 21216.9, 0.00851696/step Wall: 21216.9, 0.00851696/step, 11.906 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44967500 1886.7057 10386.5720 6785.3627 86.7915 -67633.2462 -710.4984 0.0000 0.0000 22092.4862 -27105.8265 312.2483 -49198.3127 -26940.0836 311.1971 -162.7825 -147.0903 311949.9519 -9.9505 -10.2110 LDB: ============= START OF LOAD BALANCING ============== 21222.3 LDB: ============== END OF LOAD BALANCING =============== 21222.3 LDB: =============== DONE WITH MIGRATION ================ 21222.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21222.6 LDB: Largest compute 140 load 0.042657 is 14.3% of average load 0.298870 LDB: Average compute 0.010215 is 3.4% of average load 0.298870 LDB: TIME 21222.6 LOAD: AVG 0.29887 MAX 0.327077 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21222.6 LOAD: AVG 0.29887 MAX 0.327077 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21222.6 LOAD: AVG 0.29887 MAX 0.314928 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21222.6 LDB: =============== DONE WITH MIGRATION ================ 21222.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44968000 -595.902 305.202 -108.772 305.202 -117.744 -3.66447 -108.772 -3.66447 -695.574 GPRESSURE: 44968000 -495.658 191.986 -205.853 309.619 -97.5776 -55.1283 -11.0053 56.3626 -728.332 PRESSAVG: 44968000 3.32846 -47.1722 -17.544 -47.1722 3.74138 27.3112 -17.544 27.3112 19.1362 GPRESSAVG: 44968000 2.46062 -45.8315 -16.4867 -48.9063 2.18383 27.1341 -20.5492 28.1849 17.6648 TIMING: 44968000 CPU: 21221.2, 0.00852976/step Wall: 21221.2, 0.00852976/step, 11.9227 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44968000 1902.7037 10324.1020 6855.9620 71.3663 -67422.0017 -727.8767 0.0000 0.0000 22116.2855 -26879.4588 312.5847 -48995.7444 -26698.8509 312.0787 -469.7400 -440.5226 312213.5293 8.7353 7.4364 PRESSURE: 44968500 -917.221 429.743 89.51 429.743 -558.615 -198.293 89.51 -198.293 393.461 GPRESSURE: 44968500 -901.951 249.604 145.58 270.017 -528.932 -279.308 91.5376 -115.642 362.981 PRESSAVG: 44968500 14.8707 -52.7116 -11.8674 -52.7116 -21.8775 -74.2457 -11.8674 -74.2457 56.9716 GPRESSAVG: 44968500 15.8662 -52.6234 -13.206 -53.767 -21.4145 -74.6148 -10.4461 -75.5656 58.9786 TIMING: 44968500 CPU: 21225.4, 0.00837894/step Wall: 21225.4, 0.00837894/step, 11.7107 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44968500 1871.4404 10456.9840 6875.1131 89.6892 -67760.8691 -668.8168 0.0000 0.0000 22048.3449 -27088.1143 311.6244 -49136.4592 -26913.1467 311.8476 -360.7919 -355.9673 312298.8065 16.6549 17.8101 PRESSURE: 44969000 -126.388 -324.493 -24.3315 -324.493 338.617 117.972 -24.3315 117.972 67.2961 GPRESSURE: 44969000 -125.209 -427.267 27.0992 -337.329 450.248 157.238 -199.772 -144.762 50.0871 PRESSAVG: 44969000 23.5423 7.91536 -32.6311 7.91536 -0.372005 -1.07527 -32.6311 -1.07527 -20.2522 GPRESSAVG: 44969000 23.2747 8.90089 -31.7246 7.45534 0.588036 -0.0159662 -33.1114 -0.622511 -18.2101 TIMING: 44969000 CPU: 21229.6, 0.00845264/step Wall: 21229.6, 0.00845264/step, 11.8126 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44969000 1896.7309 10418.7467 6833.1523 93.8885 -68003.9617 -449.5934 0.0000 0.0000 21849.0231 -27362.0136 308.8073 -49211.0367 -27192.7389 311.0118 93.1751 125.0422 311148.4585 0.9727 1.8842 PRESSURE: 44969500 61.5733 -247.852 208.698 -247.852 -267.432 0.502317 208.698 0.502317 404.14 GPRESSURE: 44969500 105.609 -238.389 -46.4746 -225.49 -149.432 -79.9041 394.136 44.0383 315.336 PRESSAVG: 44969500 -65.5418 6.36666 -6.08223 6.36666 5.35788 -2.7106 -6.08223 -2.7106 19.2249 GPRESSAVG: 44969500 -63.7402 5.92018 -6.29338 4.82477 6.97483 -2.87019 -7.26809 -3.22375 19.3925 TIMING: 44969500 CPU: 21233.8, 0.00846554/step Wall: 21233.8, 0.00846554/step, 11.8294 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44969500 1855.8725 10307.0170 6879.0391 84.6158 -67958.1623 -456.1451 0.0000 0.0000 21913.1899 -27374.5731 309.7142 -49287.7630 -27212.6644 309.9663 66.0936 90.5042 311288.5598 -13.6530 -12.4577 LDB: ============= START OF LOAD BALANCING ============== 21235.8 LDB: ============== END OF LOAD BALANCING =============== 21235.8 LDB: =============== DONE WITH MIGRATION ================ 21235.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21236.1 LDB: Largest compute 3195 load 0.044312 is 14.7% of average load 0.300583 LDB: Average compute 0.010222 is 3.4% of average load 0.300583 LDB: TIME 21236.1 LOAD: AVG 0.300583 MAX 0.323811 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21236.2 LOAD: AVG 0.300583 MAX 0.323811 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21236.2 LOAD: AVG 0.300583 MAX 0.316875 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21236.2 LDB: =============== DONE WITH MIGRATION ================ 21236.2 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 44970000 -270.451 -40.2676 -118.434 -40.2676 -566.562 -190.148 -118.434 -190.148 183.761 GPRESSURE: 44970000 -116.417 -160.292 -54.2895 19.8459 -533.674 -235.525 -202.372 -80.3989 25.9204 PRESSAVG: 44970000 -11.147 -70.7576 45.1966 -70.7576 15.1372 68.8752 45.1966 68.8752 -9.38943 GPRESSAVG: 44970000 -12.8182 -71.8626 45.4847 -70.9834 15.8041 68.0786 44.4931 68.9269 -9.7437 TIMING: 44970000 CPU: 21238.1, 0.00848193/step Wall: 21238.1, 0.00848193/step, 11.8511 hours remaining, 3874.847656 MB of memory 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 1909.2704 10339.3043 6801.7332 71.3875 -67765.9979 -625.0691 0.0000 0.0000 21896.0722 -27373.2994 309.4723 -49269.3716 -27202.4074 309.9642 -217.7503 -208.0567 311737.4200 -1.7998 -2.2526 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44970000 PRESSURE: 44970500 357.252 -25.1362 131.239 -25.1362 -52.8888 -98.7918 131.239 -98.7918 11.5896 GPRESSURE: 44970500 246.508 -139.307 141.509 -115.747 82.56 6.54981 233.651 -156.78 139.156 PRESSAVG: 44970500 -28.7532 -49.9013 -45.3511 -49.9013 -14.5131 -15.8588 -45.3511 -15.8588 -4.94981 GPRESSAVG: 44970500 -28.9889 -48.1799 -44.4091 -50.3084 -14.5222 -15.7752 -44.9712 -14.2494 -5.28548 TIMING: 44970500 CPU: 21242.3, 0.00844888/step Wall: 21242.3, 0.00844888/step, 11.8038 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44970500 1848.6108 10362.5907 6855.3098 68.5538 -67914.5582 -669.2015 0.0000 0.0000 21764.8322 -27683.8624 307.6173 -49448.6946 -27504.4381 308.9698 105.3175 156.0745 310101.9012 -16.0720 -16.2655 PRESSURE: 44971000 616.948 153.028 206.508 153.028 658.694 -299.119 206.508 -299.119 617.417 GPRESSURE: 44971000 556.053 -70.6682 166.81 80.1625 692.889 -392.623 41.1447 -156.863 677.649 PRESSAVG: 44971000 38.9542 -17.5465 -14.7795 -17.5465 0.418458 9.77485 -14.7795 9.77485 20.2428 GPRESSAVG: 44971000 39.8719 -18.5367 -15.5095 -18.2835 -0.0695723 9.2741 -14.5997 9.11142 18.8148 TIMING: 44971000 CPU: 21246.5, 0.00847716/step Wall: 21246.5, 0.00847716/step, 11.8421 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44971000 1884.4822 10437.2838 6809.4426 83.0819 -68089.1322 -394.2486 0.0000 0.0000 21725.1046 -27543.9856 307.0558 -49269.0903 -27381.1951 308.6574 631.0195 642.1970 310074.7569 19.8718 19.5391 LDB: ============= START OF LOAD BALANCING ============== 21249.4 LDB: ============== END OF LOAD BALANCING =============== 21249.4 LDB: =============== DONE WITH MIGRATION ================ 21249.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21249.7 LDB: Largest compute 3259 load 0.040692 is 13.6% of average load 0.299432 LDB: Average compute 0.010238 is 3.4% of average load 0.299432 LDB: TIME 21249.7 LOAD: AVG 0.299432 MAX 0.332783 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21249.7 LOAD: AVG 0.299432 MAX 0.332783 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21249.7 LOAD: AVG 0.299432 MAX 0.315816 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21249.7 LDB: =============== DONE WITH MIGRATION ================ 21249.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44971500 -599.049 81.6586 165.218 81.6586 -198.566 -70.3412 165.218 -70.3412 523.21 GPRESSURE: 44971500 -405.313 24.2534 145.96 -1.94384 -276.11 -13.5434 26.7365 13.0627 437.83 PRESSAVG: 44971500 -39.1988 31.6543 -71.691 31.6543 92.0381 3.8726 -71.691 3.8726 33.0798 GPRESSAVG: 44971500 -38.9538 30.1697 -70.9595 35.0161 92.1592 5.28002 -73.3078 5.08795 32.7513 TIMING: 44971500 CPU: 21250.8, 0.00844891/step Wall: 21250.8, 0.00844891/step, 11.8015 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44971500 1867.9335 10449.9163 6828.8258 78.2756 -67933.3199 -607.6080 0.0000 0.0000 21923.9115 -27392.0652 309.8657 -49315.9767 -27220.6235 309.3336 -91.4683 -81.1977 310753.5985 28.6397 28.6522 PRESSURE: 44972000 100.751 131.151 -52.5379 131.151 216.485 158.519 -52.5379 158.519 -416.979 GPRESSURE: 44972000 204.472 112.524 -34.2115 239.137 313.618 202.221 -48.2897 69.9026 -532.549 PRESSAVG: 44972000 54.7164 -10.9232 81.9424 -10.9232 -20.667 29.2106 81.9424 29.2106 -24.8629 GPRESSAVG: 44972000 56.3612 -10.2968 80.3899 -11.4138 -21.5062 29.968 84.8167 28.4978 -23.5468 TIMING: 44972000 CPU: 21255, 0.0083917/step Wall: 21255, 0.0083917/step, 11.7204 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44972000 1825.4000 10250.5098 6857.3692 84.5982 -67779.0936 -552.1767 0.0000 0.0000 21982.0313 -27331.3619 310.6872 -49313.3933 -27155.5633 309.0927 -33.2479 -4.8196 311184.7764 3.0622 3.7694 PRESSURE: 44972500 -95.4137 -673.718 254.718 -673.718 -5.2142 152.3 254.718 152.3 -249.291 GPRESSURE: 44972500 -114.575 -755.593 170.979 -727.66 110.147 124.468 152.52 141.133 -280.655 PRESSAVG: 44972500 -65.6147 -8.68556 9.0936 -8.68556 -8.30644 -16.0969 9.0936 -16.0969 -29.0123 GPRESSAVG: 44972500 -65.835 -8.67012 8.99621 -8.34146 -7.81337 -16.1128 6.32373 -15.353 -29.2023 TIMING: 44972500 CPU: 21259.2, 0.00840997/step Wall: 21259.2, 0.00840996/step, 11.7447 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44972500 1855.4478 10331.7197 6850.9188 78.3037 -67786.8505 -615.3696 0.0000 0.0000 21935.5092 -27350.3209 310.0296 -49285.8301 -27178.2928 309.2361 -116.6396 -95.0276 312002.3272 -34.3112 -34.2835 LDB: ============= START OF LOAD BALANCING ============== 21262.8 LDB: ============== END OF LOAD BALANCING =============== 21262.8 LDB: =============== DONE WITH MIGRATION ================ 21262.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21263.2 LDB: Largest compute 89 load 0.042379 is 14.1% of average load 0.300527 LDB: Average compute 0.010245 is 3.4% of average load 0.300527 LDB: TIME 21263.2 LOAD: AVG 0.300527 MAX 0.32435 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21263.2 LOAD: AVG 0.300527 MAX 0.32435 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21263.2 LOAD: AVG 0.300527 MAX 0.315739 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21263.2 LDB: =============== DONE WITH MIGRATION ================ 21263.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44973000 197.148 -101.379 -153.104 -101.379 118.181 -343.933 -153.104 -343.933 -71.6157 GPRESSURE: 44973000 226.123 -237.266 -217.066 47.9878 112.57 -284.116 -120.505 -243.979 -60.1668 PRESSAVG: 44973000 54.2701 32.6321 115.189 32.6321 14.5415 -114.634 115.189 -114.634 12.6858 GPRESSAVG: 44973000 54.7385 34.6334 114.793 32.4181 13.2476 -115.869 113.63 -114.665 13.9996 TIMING: 44973000 CPU: 21263.4, 0.00845185/step Wall: 21263.4, 0.00845185/step, 11.8021 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44973000 1843.8098 10376.6364 6941.0664 88.8460 -67810.3973 -502.6917 0.0000 0.0000 21895.3066 -27167.4238 309.4614 -49062.7303 -26998.8264 309.4314 81.2380 92.8423 311250.2358 27.1658 27.3286 PRESSURE: 44973500 -111.967 4.77709 284.629 4.77709 -448.164 -770.713 284.629 -770.713 63.9942 GPRESSURE: 44973500 -14.0505 -248.479 283.78 200.918 -619.808 -756.08 307.068 -547.176 178.768 PRESSAVG: 44973500 57.8719 -40.7648 48.4722 -40.7648 -49.701 -60.2665 48.4722 -60.2665 -27.57 GPRESSAVG: 44973500 59.9829 -42.4241 48.4484 -39.2578 -48.9005 -57.9037 48.0116 -62.7209 -26.3654 TIMING: 44973500 CPU: 21267.6, 0.00839957/step Wall: 21267.6, 0.00839957/step, 11.7279 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44973500 1868.2687 10355.4271 6888.8897 90.5943 -67782.2133 -706.2060 0.0000 0.0000 22156.3038 -27128.9357 313.1503 -49285.2395 -26961.4325 310.9405 -165.3789 -151.6967 312221.0665 -6.4664 -5.0943 PRESSURE: 44974000 -588.881 92.0495 598.571 92.0495 -528.247 -133.034 598.571 -133.034 -139.516 GPRESSURE: 44974000 -455.639 102.676 238.148 69.1331 -721.275 -76.5427 512.37 -35.1988 -38.6185 PRESSAVG: 44974000 24.5941 -11.4979 12.271 -11.4979 -41.9298 -11.772 12.271 -11.772 -0.438625 GPRESSAVG: 44974000 24.6723 -10.0947 14.3466 -13.8432 -41.3319 -13.0606 12.1532 -9.16157 -1.1931 TIMING: 44974000 CPU: 21271.8, 0.00845437/step Wall: 21271.8, 0.00845437/step, 11.8032 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44974000 1841.8078 10346.0133 6838.6696 79.8263 -67633.5477 -865.9674 0.0000 0.0000 22066.8928 -27326.3055 311.8866 -49393.1983 -27158.9279 310.5603 -418.8812 -405.1777 311069.5149 -5.9248 -5.9509 LDB: ============= START OF LOAD BALANCING ============== 21276.3 LDB: ============== END OF LOAD BALANCING =============== 21276.3 LDB: =============== DONE WITH MIGRATION ================ 21276.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21276.7 LDB: Largest compute 2939 load 0.043458 is 14.5% of average load 0.299363 LDB: Average compute 0.010246 is 3.4% of average load 0.299363 LDB: TIME 21276.7 LOAD: AVG 0.299363 MAX 0.32597 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21276.7 LOAD: AVG 0.299363 MAX 0.32597 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21276.7 LOAD: AVG 0.299363 MAX 0.315661 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21276.7 LDB: =============== DONE WITH MIGRATION ================ 21276.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44974500 171.432 -298.399 177.967 -298.399 -2.48385 109.773 177.967 109.773 -370.826 GPRESSURE: 44974500 -0.276321 -194.302 160.124 -272.421 121.01 -24.1051 88.2127 93.3335 -297.288 PRESSAVG: 44974500 -21.4343 37.9022 36.4515 37.9022 86.6236 1.17895 36.4515 1.17895 8.40267 GPRESSAVG: 44974500 -24.0804 38.0622 35.4812 37.0807 85.9341 0.785711 35.8804 -0.458894 8.98174 TIMING: 44974500 CPU: 21276.1, 0.00847962/step Wall: 21276.1, 0.00847962/step, 11.8373 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44974500 1849.8538 10426.9995 6915.3741 87.2094 -67802.8622 -566.2264 0.0000 0.0000 21809.5716 -27280.0803 308.2497 -49089.6519 -27107.4650 309.7218 -67.2928 -58.8513 312447.5039 24.5306 23.6118 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: 44975000 21.4322 -152.895 -605.109 -152.895 -12.0341 72.4236 -605.109 72.4236 -493.519 GPRESSURE: 44975000 -146.824 -256.591 -517.538 39.1008 99.5004 28.3724 -421.666 93.3854 -350.527 PRESSAVG: 44975000 5.47438 11.4534 18.8008 11.4534 -49.0803 8.67849 18.8008 8.67849 15.5568 GPRESSAVG: 44975000 5.7089 9.99783 18.5686 12.3589 -48.0124 10.7487 19.3213 6.9705 17.059 TIMING: 44975000 CPU: 21280.3, 0.00850072/step Wall: 21280.3, 0.00850072/step, 11.8656 hours remaining, 3874.847656 MB of memory 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 1912.9017 10285.1192 6861.8289 90.0234 -67822.7992 -711.1639 0.0000 0.0000 22140.4117 -27243.6781 312.9257 -49384.0898 -27068.2577 310.8295 -161.3737 -132.6171 310663.0300 -9.3497 -8.4149 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44975000 PRESSURE: 44975500 -206.873 186.695 8.32985 186.695 670.167 -80.6884 8.32985 -80.6884 -305.203 GPRESSURE: 44975500 -152.98 167.607 124.387 -7.89026 548.602 -397.412 -49.2703 -109.49 -197.244 PRESSAVG: 44975500 -28.0769 -11.452 7.27799 -11.452 4.52825 2.97825 7.27799 2.97825 -15.1538 GPRESSAVG: 44975500 -28.3195 -12.5508 6.80872 -11.6053 4.98055 3.54848 8.50802 4.79545 -15.1749 TIMING: 44975500 CPU: 21284.6, 0.00848961/step Wall: 21284.6, 0.00848961/step, 11.8489 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44975500 1866.3254 10496.9061 6806.3564 76.0567 -67904.9140 -566.5417 0.0000 0.0000 21880.4645 -27345.3466 309.2517 -49225.8111 -27166.5896 310.1616 52.6972 66.1261 310321.1082 -12.9008 -12.8379 LDB: ============= START OF LOAD BALANCING ============== 21289.9 LDB: ============== END OF LOAD BALANCING =============== 21289.9 LDB: =============== DONE WITH MIGRATION ================ 21289.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21290.3 LDB: Largest compute 2970 load 0.041672 is 13.9% of average load 0.300159 LDB: Average compute 0.010272 is 3.4% of average load 0.300159 LDB: TIME 21290.3 LOAD: AVG 0.300159 MAX 0.324968 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21290.3 LOAD: AVG 0.300159 MAX 0.324968 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21290.3 LOAD: AVG 0.300159 MAX 0.316133 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21290.3 LDB: =============== DONE WITH MIGRATION ================ 21290.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44976000 245.134 250.624 -55.6372 250.624 687.848 -68.0919 -55.6372 -68.0919 -98.3537 GPRESSURE: 44976000 280.222 228.183 -17.0885 57.4389 621.001 -117.667 37.3624 32.547 -9.28883 PRESSAVG: 44976000 68.9227 -19.9935 24.6186 -19.9935 -38.5726 -50.9341 24.6186 -50.9341 32.9594 GPRESSAVG: 44976000 70.8998 -20.2832 22.8023 -19.8026 -38.4837 -48.3524 25.4694 -51.3949 31.8487 TIMING: 44976000 CPU: 21288.8, 0.00852139/step Wall: 21288.8, 0.00852139/step, 11.8921 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44976000 1823.6701 10210.1667 6840.1922 79.7276 -67822.3514 -606.8885 0.0000 0.0000 21805.1422 -27670.3410 308.1871 -49475.4832 -27491.7677 309.1922 278.2094 297.3112 310200.3647 21.1032 21.4216 PRESSURE: 44976500 -114.774 -159.7 156.082 -159.7 156.08 -367.842 156.082 -367.842 67.8355 GPRESSURE: 44976500 21.3748 -106.577 91.0772 -72.3179 56.1154 -202.367 76.4345 -298.638 46.3457 PRESSAVG: 44976500 -28.0056 18.634 25.7525 18.634 24.8762 -67.0549 25.7525 -67.0549 -7.41157 GPRESSAVG: 44976500 -25.4964 19.0508 26.3916 20.2062 24.7778 -69.9345 23.5059 -66.3443 -6.18766 TIMING: 44976500 CPU: 21293.1, 0.00855707/step Wall: 21293.1, 0.00855706/step, 11.9407 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44976500 1823.0882 10230.8185 6857.6605 96.9672 -67707.9892 -718.6536 0.0000 0.0000 21890.3021 -27527.8064 309.3907 -49418.1084 -27355.2043 308.5714 36.3806 41.2786 311286.2998 -3.5137 -2.3021 PRESSURE: 44977000 192.936 62.9253 86.2459 62.9253 387.036 222.826 86.2459 222.826 418.081 GPRESSURE: 44977000 181.689 41.9476 6.78684 -60.0171 401.676 180.785 22.7038 153.279 401.433 PRESSAVG: 44977000 0.395929 -9.37511 -0.978552 -9.37511 -31.9319 -61.089 -0.978552 -61.089 30.3234 GPRESSAVG: 44977000 0.265293 -7.81964 -1.02683 -10.0672 -30.5584 -59.8504 2.191 -61.8087 29.3846 TIMING: 44977000 CPU: 21297.4, 0.00859732/step Wall: 21297.4, 0.00859732/step, 11.9957 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44977000 1783.8903 10314.5244 6858.7850 93.5481 -67813.1160 -652.4225 0.0000 0.0000 21899.7780 -27515.0128 309.5246 -49414.7908 -27335.8506 308.6280 332.6842 328.2659 310582.7854 -0.4042 -0.3028 PRESSURE: 44977500 -204.017 -160.92 -184.383 -160.92 -380.453 232.301 -184.383 232.301 535.015 GPRESSURE: 44977500 -189.277 -73.9831 -77.351 -188.171 -207.901 218.685 -70.3191 430.286 422.101 PRESSAVG: 44977500 4.47624 4.03608 40.7771 4.03608 37.6045 21.7157 40.7771 21.7157 1.7349 GPRESSAVG: 44977500 6.38846 4.42966 42.0383 5.39908 37.3289 20.3429 41.7513 22.2396 2.28544 TIMING: 44977500 CPU: 21301.7, 0.00857775/step Wall: 21301.7, 0.00857775/step, 11.9672 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44977500 1850.1264 10298.7978 6872.0048 84.2420 -67584.7474 -721.7407 0.0000 0.0000 22079.8333 -27121.4839 312.0695 -49201.3171 -26947.8726 309.7063 -16.4853 8.3076 311599.4755 14.6052 15.3343 LDB: ============= START OF LOAD BALANCING ============== 21303.6 LDB: ============== END OF LOAD BALANCING =============== 21303.6 LDB: =============== DONE WITH MIGRATION ================ 21303.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21304 LDB: Largest compute 278 load 0.042682 is 14.2% of average load 0.300757 LDB: Average compute 0.010228 is 3.4% of average load 0.300757 LDB: TIME 21304 LOAD: AVG 0.300757 MAX 0.327798 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21304 LOAD: AVG 0.300757 MAX 0.327798 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21304 LOAD: AVG 0.300757 MAX 0.31702 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21304 LDB: =============== DONE WITH MIGRATION ================ 21304 Info: useSync: 1 useProxySync: 0 PRESSURE: 44978000 779.448 -50.2422 -246.115 -50.2422 106.649 -392.442 -246.115 -392.442 429.221 GPRESSURE: 44978000 809.006 -111.659 -555.549 -91.588 106.235 -422.383 -106.187 -285.923 444.808 PRESSAVG: 44978000 8.52883 -18.317 -2.83359 -18.317 -21.7134 14.0688 -2.83359 14.0688 -2.30592 GPRESSAVG: 44978000 8.11854 -19.7506 -3.58481 -18.6021 -20.5604 14.2181 -2.88216 12.8987 -0.928904 TIMING: 44978000 CPU: 21305.9, 0.00849814/step Wall: 21305.9, 0.00849814/step, 11.8549 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44978000 1869.7409 10389.1996 6846.2241 88.2738 -67705.0696 -417.8117 0.0000 0.0000 21824.6862 -27104.7568 308.4633 -48929.4430 -26936.6976 310.1285 438.4392 453.3498 312085.9591 -5.1635 -4.4569 PRESSURE: 44978500 320.104 -129.952 182.131 -129.952 -83.6541 445.084 182.131 445.084 -153.875 GPRESSURE: 44978500 531.968 30.7687 126.598 -172.844 -126.362 480.753 -102.234 246.516 -182.265 PRESSAVG: 44978500 -20.6398 -11.9938 -30.0903 -11.9938 -37.7477 56.284 -30.0903 56.284 -15.493 GPRESSAVG: 44978500 -18.8855 -11.6888 -27.157 -11.1052 -38.4881 57.1764 -33.736 56.1857 -16.3848 TIMING: 44978500 CPU: 21310.2, 0.00845509/step Wall: 21310.2, 0.00845508/step, 11.7937 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44978500 1900.2266 10568.7345 6817.8461 88.4569 -67897.2494 -519.2965 0.0000 0.0000 22059.6112 -26981.6707 311.7837 -49041.2819 -26818.9017 311.0355 27.5251 74.4469 310540.6311 -24.6268 -24.5861 PRESSURE: 44979000 -179.934 290.915 -140.532 290.915 -388.819 194.478 -140.532 194.478 222.937 GPRESSURE: 44979000 -38.453 312.765 -26.4386 213.847 -271.507 111.201 -181.552 253.573 82.6227 PRESSAVG: 44979000 68.4974 -55.4613 22.1942 -55.4613 -29.0294 -25.3399 22.1942 -25.3399 12.049 GPRESSAVG: 44979000 68.1691 -53.9747 20.4658 -53.7812 -28.6877 -25.319 23.0204 -22.8306 10.3289 TIMING: 44979000 CPU: 21314.4, 0.00842846/step Wall: 21314.4, 0.00842846/step, 11.7554 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44979000 1860.2556 10354.6647 6881.2516 88.8673 -67712.4698 -694.7007 0.0000 0.0000 21896.0621 -27326.0692 309.4721 -49222.1313 -27157.0065 311.3519 -115.2720 -75.7792 309909.7879 17.1723 16.6034 LDB: ============= START OF LOAD BALANCING ============== 21317.2 LDB: ============== END OF LOAD BALANCING =============== 21317.2 LDB: =============== DONE WITH MIGRATION ================ 21317.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21317.5 LDB: Largest compute 89 load 0.041183 is 13.7% of average load 0.299703 LDB: Average compute 0.010261 is 3.4% of average load 0.299703 LDB: TIME 21317.5 LOAD: AVG 0.299703 MAX 0.328424 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21317.5 LOAD: AVG 0.299703 MAX 0.328424 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21317.5 LOAD: AVG 0.299703 MAX 0.315782 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21317.5 LDB: =============== DONE WITH MIGRATION ================ 21317.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44979500 5.36668 -112.431 622.801 -112.431 -57.538 336.089 622.801 336.089 -572.268 GPRESSURE: 44979500 39.3397 29.6636 485.216 -85.5344 -93.0779 239.863 429.766 295.175 -498.616 PRESSAVG: 44979500 1.20932 -9.19183 24.7776 -9.19183 20.7015 -23.743 24.7776 -23.743 -16.2646 GPRESSAVG: 44979500 1.16968 -6.83541 25.1132 -10.0404 21.5192 -22.199 24.2148 -23.3236 -15.0568 TIMING: 44979500 CPU: 21318.6, 0.00844209/step Wall: 21318.6, 0.00844209/step, 11.7732 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44979500 1845.3221 10311.1101 6822.7064 80.8502 -67522.7944 -643.7315 0.0000 0.0000 21929.8608 -27176.6764 309.9498 -49106.5372 -27011.5582 309.5785 -208.1465 -184.1179 311558.5012 1.8821 2.5440 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: 44980000 -542.706 -20.2989 -552.227 -20.2989 -534.966 -264.131 -552.227 -264.131 -311.264 GPRESSURE: 44980000 -577.626 -158.573 -431.33 -130.086 -479.925 -262.656 -498.008 -232.394 -325.228 PRESSAVG: 44980000 7.06958 14.1437 -67.7759 14.1437 55.3454 25.1714 -67.7759 25.1714 8.4988 GPRESSAVG: 44980000 5.96584 11.8733 -65.8952 13.3151 53.4059 25.0057 -69.7174 24.1117 8.82819 TIMING: 44980000 CPU: 21322.9, 0.00857331/step Wall: 21322.9, 0.00857331/step, 11.955 hours remaining, 3874.847656 MB of memory 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 1863.5471 10368.9173 6911.0968 72.8440 -67467.6347 -798.7215 0.0000 0.0000 21917.5193 -27132.4318 309.7754 -49049.9510 -26962.7560 310.8779 -462.9788 -460.9263 311482.6841 23.6379 22.7333 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44980000 PRESSURE: 44980500 -9.62019 166.253 -103.298 166.253 -11.7309 129.119 -103.298 129.119 822.569 GPRESSURE: 44980500 72.8393 321.106 -220.793 106.405 170.787 325.34 -149.59 28.2928 601.518 PRESSAVG: 44980500 0.422434 1.35788 -45.8796 1.35788 -13.987 -1.13521 -45.8796 -1.13521 26.1205 GPRESSAVG: 44980500 0.850422 1.30655 -49.2703 2.26512 -14.3843 -1.2634 -46.6904 -2.18601 24.1927 TIMING: 44980500 CPU: 21327.1, 0.00844466/step Wall: 21327.1, 0.00844466/step, 11.7744 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44980500 1874.3397 10496.2142 6926.0009 87.3898 -67878.5315 -455.4381 0.0000 0.0000 21905.8188 -27044.2062 309.6100 -48950.0250 -26871.3384 310.6798 267.0728 281.7148 310181.0276 4.1853 3.5529 LDB: ============= START OF LOAD BALANCING ============== 21330.8 LDB: ============== END OF LOAD BALANCING =============== 21330.8 LDB: =============== DONE WITH MIGRATION ================ 21330.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21331.1 LDB: Largest compute 140 load 0.043188 is 14.4% of average load 0.299443 LDB: Average compute 0.010240 is 3.4% of average load 0.299443 LDB: TIME 21331.1 LOAD: AVG 0.299443 MAX 0.321817 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21331.1 LOAD: AVG 0.299443 MAX 0.321817 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21331.1 LOAD: AVG 0.299443 MAX 0.315692 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21331.1 LDB: =============== DONE WITH MIGRATION ================ 21331.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44981000 -133.994 -368.317 -45.6645 -368.317 204.75 -15.9373 -45.6645 -15.9373 363.384 GPRESSURE: 44981000 16.6378 -486.964 189.353 -118.148 208.112 154.541 -122.751 -107.918 224.902 PRESSAVG: 44981000 12.2496 -15.1561 -1.95639 -15.1561 27.3306 -28.2984 -1.95639 -28.2984 -2.50447 GPRESSAVG: 44981000 13.1765 -16.2228 -1.43592 -13.7977 26.519 -26.4937 -2.4705 -26.9791 -4.20996 TIMING: 44981000 CPU: 21331.3, 0.00845344/step Wall: 21331.3, 0.00845344/step, 11.7855 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44981000 1846.7555 10389.2423 6854.8642 89.9092 -67632.6623 -793.6543 0.0000 0.0000 22051.7356 -27193.8098 311.6723 -49245.5454 -27034.1020 310.7551 144.7132 149.8839 310983.6445 12.3586 11.8285 PRESSURE: 44981500 562.992 -282.448 -252.244 -282.448 396.684 94.0316 -252.244 94.0316 -194.683 GPRESSURE: 44981500 462.517 -209.789 -261.393 -290.244 560.581 -17.082 -291.594 -8.90121 -176.612 PRESSAVG: 44981500 10.8825 -4.96612 -21.278 -4.96612 -38.5945 23.1573 -21.278 23.1573 -1.46608 GPRESSAVG: 44981500 10.3808 -4.88922 -21.2519 -5.2979 -38.8863 21.952 -22.5798 24.6349 0.795118 TIMING: 44981500 CPU: 21335.6, 0.00846122/step Wall: 21335.6, 0.00846122/step, 11.7952 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44981500 1898.2857 10317.4668 6822.9908 86.0245 -67637.1926 -660.2053 0.0000 0.0000 22143.5129 -27029.1172 312.9695 -49172.6301 -26860.9640 311.8522 254.9977 282.1620 310230.5943 -9.7260 -9.2368 PRESSURE: 44982000 -168.518 289.841 233.528 289.841 592.775 221.011 233.528 221.011 377.425 GPRESSURE: 44982000 -198.426 130.127 349.477 -145.536 674.15 213.521 253.07 3.20088 390 PRESSAVG: 44982000 -2.0252 -35.5365 59.5356 -35.5365 34.4284 -44.9289 59.5356 -44.9289 1.63773 GPRESSAVG: 44982000 -2.0188 -34.9359 59.7648 -34.7582 34.6205 -42.7676 58.6167 -45.3318 0.72019 TIMING: 44982000 CPU: 21339.8, 0.00844302/step Wall: 21339.8, 0.00844302/step, 11.7686 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44982000 1801.5803 10287.1452 6811.5243 81.4089 -67426.2425 -614.5829 0.0000 0.0000 22038.0098 -27021.1569 311.4784 -49059.1667 -26846.3819 312.0127 267.2275 288.5748 311223.7533 11.3470 11.1073 LDB: ============= START OF LOAD BALANCING ============== 21344.3 LDB: ============== END OF LOAD BALANCING =============== 21344.3 LDB: =============== DONE WITH MIGRATION ================ 21344.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21344.6 LDB: Largest compute 140 load 0.045001 is 15.0% of average load 0.299421 LDB: Average compute 0.010227 is 3.4% of average load 0.299421 LDB: TIME 21344.6 LOAD: AVG 0.299421 MAX 0.321977 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21344.6 LOAD: AVG 0.299421 MAX 0.321977 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21344.6 LOAD: AVG 0.299421 MAX 0.315823 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21344.6 LDB: =============== DONE WITH MIGRATION ================ 21344.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44982500 294.418 73.622 115.117 73.622 41.7814 16.5037 115.117 16.5037 118.554 GPRESSURE: 44982500 272.857 66.3846 132.495 28.6015 112.491 42.4117 63.221 99.4369 76.738 PRESSAVG: 44982500 8.80182 6.51461 -45.1959 6.51461 49.4775 -16.0756 -45.1959 -16.0756 -1.42579 GPRESSAVG: 44982500 8.67242 5.60854 -44.5163 5.44258 48.9603 -15.5452 -46.6358 -13.5092 -0.848518 TIMING: 44982500 CPU: 21344, 0.00848182/step Wall: 21344, 0.00848182/step, 11.8215 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44982500 1826.9692 10357.0897 6865.9819 93.3391 -67705.7073 -646.7966 0.0000 0.0000 22136.9992 -27072.1248 312.8774 -49209.1240 -26901.5382 310.8016 151.5845 154.0287 311290.7071 18.9512 18.9281 PRESSURE: 44983000 -297.31 170.342 183.702 170.342 -780.104 106.554 183.702 106.554 -434.191 GPRESSURE: 44983000 -307.199 148.51 107.647 25.0873 -694.295 54.3666 -50.1325 78.7275 -448.01 PRESSAVG: 44983000 -21.8257 0.400243 19.6497 0.400243 -34.6575 -10.465 19.6497 -10.465 12.0697 GPRESSAVG: 44983000 -23.2185 1.33749 20.4405 0.77817 -33.0884 -11.8147 20.2142 -8.22058 11.9726 TIMING: 44983000 CPU: 21348.2, 0.00845207/step Wall: 21348.2, 0.00845207/step, 11.7789 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44983000 1905.5773 10263.3559 6837.9129 80.2684 -67356.3125 -1023.5670 0.0000 0.0000 22130.3005 -27162.4645 312.7828 -49292.7650 -26982.0625 311.4310 -503.8682 -483.1678 310443.8792 -14.8045 -14.7781 PRESSURE: 44983500 130.046 225.156 31.9579 225.156 -355.01 77.2088 31.9579 77.2088 -182.441 GPRESSURE: 44983500 -12.4568 283.656 -147.416 91.7196 -261.578 209.74 42.0309 149.7 -103.552 PRESSAVG: 44983500 -47.1155 35.3448 1.53912 35.3448 49.2086 10.6524 1.53912 10.6524 -18.8063 GPRESSAVG: 44983500 -47.5263 36.1273 0.270564 34.3987 50.4946 11.8778 3.52464 9.96965 -18.5844 TIMING: 44983500 CPU: 21352.5, 0.00844849/step Wall: 21352.5, 0.00844849/step, 11.7727 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44983500 1891.1814 10393.1774 6875.5923 80.5464 -67746.8048 -627.5344 0.0000 0.0000 22046.3350 -27087.5069 311.5960 -49133.8419 -26902.4491 310.9513 -135.8013 -125.8621 311195.3399 -5.5711 -5.2054 LDB: ============= START OF LOAD BALANCING ============== 21357.8 LDB: ============== END OF LOAD BALANCING =============== 21357.8 LDB: =============== DONE WITH MIGRATION ================ 21357.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21358.2 LDB: Largest compute 140 load 0.042807 is 14.2% of average load 0.301870 LDB: Average compute 0.010292 is 3.4% of average load 0.301870 LDB: TIME 21358.2 LOAD: AVG 0.30187 MAX 0.325992 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21358.2 LOAD: AVG 0.30187 MAX 0.325992 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21358.2 LOAD: AVG 0.30187 MAX 0.317845 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21358.2 LDB: =============== DONE WITH MIGRATION ================ 21358.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44984000 -459.627 -140.4 -102.093 -140.4 -285.965 -454.803 -102.093 -454.803 36.9141 GPRESSURE: 44984000 -246.794 -108.786 -217.814 -118.368 -445.603 -403.241 -170.367 -560.646 24.0224 PRESSAVG: 44984000 97.6368 15.7925 34.8205 15.7925 -53.0477 38.4983 34.8205 38.4983 9.98994 GPRESSAVG: 44984000 99.616 14.5389 36.1954 17.2255 -54.4808 38.5728 33.1037 36.9173 10.2123 TIMING: 44984000 CPU: 21356.7, 0.0084807/step Wall: 21356.7, 0.0084807/step, 11.8164 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44984000 1880.0905 10296.1746 6884.8971 74.2312 -67359.7269 -1051.9208 0.0000 0.0000 22035.6967 -27240.5575 311.4457 -49276.2542 -27070.6023 310.8901 -236.2257 -222.7918 309251.9027 18.1930 18.4492 PRESSURE: 44984500 -148.599 494.34 98.4588 494.34 201.409 -31.7978 98.4588 -31.7978 -76.1053 GPRESSURE: 44984500 -60.06 571.539 187.786 424.301 211.47 149.352 214.554 48.0162 -136.986 PRESSAVG: 44984500 -11.8889 -11.6072 -7.42689 -11.6072 -4.0291 51.5109 -7.42689 51.5109 -23.0449 GPRESSAVG: 44984500 -11.9319 -11.3408 -7.9185 -8.77594 -4.54047 52.0792 -6.41707 50.1822 -22.2085 TIMING: 44984500 CPU: 21360.9, 0.00845665/step Wall: 21360.9, 0.00845665/step, 11.7818 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44984500 1888.1126 10190.3244 6860.0377 68.9585 -67527.9076 -820.8682 0.0000 0.0000 21885.6023 -27455.7402 309.3243 -49341.3425 -27287.2994 309.7271 -7.7652 4.8082 310615.9245 -12.9876 -12.8936 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: 44985000 9.97181 -28.1344 375.915 -28.1344 -613.059 145.495 375.915 145.495 420.171 GPRESSURE: 44985000 157.615 -124.148 352.625 -84.3765 -616.011 200.532 330.619 72.091 414.109 PRESSAVG: 44985000 -32.5727 6.60116 -38.9793 6.60116 -5.7319 20.6252 -38.9793 20.6252 21.0759 GPRESSAVG: 44985000 -33.6516 8.73415 -36.8193 6.62765 -6.14175 21.4837 -39.0005 21.6931 20.8307 TIMING: 44985000 CPU: 21365.2, 0.00855644/step Wall: 21365.2, 0.00855644/step, 11.9196 hours remaining, 3874.847656 MB of memory 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 1885.6170 10368.4806 6787.9194 85.2309 -67568.9950 -854.5312 0.0000 0.0000 21743.1177 -27553.1606 307.3104 -49296.2783 -27387.6315 309.2576 -60.9721 -14.7621 310191.1386 -5.7429 -6.3209 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44985000 PRESSURE: 44985500 -11.8212 234.594 -145.462 234.594 238.69 65.0752 -145.462 65.0752 608.094 GPRESSURE: 44985500 34.065 104.303 -94.4254 349.915 382.039 83.9936 -4.62292 -201.935 480.76 PRESSAVG: 44985500 -49.0117 0.209729 -14.7951 0.209729 -13.0909 -4.57112 -14.7951 -4.57112 -11.9913 GPRESSAVG: 44985500 -49.5636 -1.0265 -16.2882 -1.48153 -12.001 -6.24344 -13.1383 -5.55409 -12.7336 TIMING: 44985500 CPU: 21369.5, 0.00849582/step Wall: 21369.5, 0.00849582/step, 11.834 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44985500 1864.8983 10416.4272 6829.7682 83.4056 -67534.5653 -772.4989 0.0000 0.0000 21775.9709 -27336.5940 307.7748 -49112.5649 -27170.5543 308.9494 278.3209 298.9547 310145.9439 -24.6980 -24.7661 LDB: ============= START OF LOAD BALANCING ============== 21371.4 LDB: ============== END OF LOAD BALANCING =============== 21371.4 LDB: =============== DONE WITH MIGRATION ================ 21371.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21371.8 LDB: Largest compute 2882 load 0.039818 is 13.3% of average load 0.299970 LDB: Average compute 0.010252 is 3.4% of average load 0.299970 LDB: TIME 21371.8 LOAD: AVG 0.29997 MAX 0.320995 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21371.8 LOAD: AVG 0.29997 MAX 0.320995 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21371.8 LOAD: AVG 0.29997 MAX 0.316049 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21371.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21371.8 PRESSURE: 44986000 -644.822 57.2854 78.2616 57.2854 -85.2792 -43.1862 78.2616 -43.1862 -380.263 GPRESSURE: 44986000 -387.082 -62.4318 25.8644 132.957 -185.751 128.967 71.1583 -117.041 -422.748 PRESSAVG: 44986000 -20.9878 -55.8614 22.5305 -55.8614 15.9648 -12.8595 22.5305 -12.8595 -16.2253 GPRESSAVG: 44986000 -21.9244 -54.5426 23.1988 -55.1436 16.3123 -12.6357 21.3801 -13.0213 -15.9731 TIMING: 44986000 CPU: 21373.7, 0.00850263/step Wall: 21373.7, 0.00850263/step, 11.8423 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44986000 1926.9335 10427.0536 6818.2197 83.7441 -67728.1674 -618.6426 0.0000 0.0000 21885.4348 -27205.4241 309.3219 -49090.8589 -27027.1017 310.4024 -370.1212 -331.8604 311002.3496 -7.0827 -7.1951 PRESSURE: 44986500 483.476 132.548 -392.914 132.548 130.918 224.685 -392.914 224.685 -57.1335 GPRESSURE: 44986500 537.63 85.0509 -346.707 59.2742 218.973 235.829 -231.962 161.551 -121.124 PRESSAVG: 44986500 -91.6512 -30.4808 13.5146 -30.4808 -13.6127 -2.9655 13.5146 -2.9655 -0.733941 GPRESSAVG: 44986500 -90.779 -32.218 15.4314 -29.6118 -15.945 -3.73765 15.8518 -3.47688 -2.02127 TIMING: 44986500 CPU: 21378, 0.0085122/step Wall: 21378, 0.0085122/step, 11.8544 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44986500 1848.9034 10336.9082 6811.9131 85.7381 -67933.0404 -620.4773 0.0000 0.0000 22241.2293 -27228.8255 314.3506 -49470.0548 -27058.6445 310.7693 185.7534 211.8264 309988.3401 -35.3326 -36.2484 PRESSURE: 44987000 -171.923 -32.2047 -919.293 -32.2047 -151.082 69.8668 -919.293 69.8668 -265.873 GPRESSURE: 44987000 -86.0251 -148.041 -762.293 -149.534 -180.941 58.6245 -563.969 67.9376 -211.151 PRESSAVG: 44987000 18.8463 -14.7226 -46.5028 -14.7226 -38.1802 -7.92951 -46.5028 -7.92951 13.0699 GPRESSAVG: 44987000 19.5334 -13.3674 -45.9494 -16.2196 -38.1049 -9.1719 -45.766 -7.31637 13.6864 TIMING: 44987000 CPU: 21382.3, 0.00862112/step Wall: 21382.3, 0.00862112/step, 12.0049 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44987000 1864.5712 10387.2575 6815.5594 91.1808 -67815.6605 -537.2161 0.0000 0.0000 21938.1316 -27256.1761 310.0667 -49194.3076 -27080.8181 310.5652 -196.2927 -159.3724 312102.6113 -2.0880 -1.6284 LDB: ============= START OF LOAD BALANCING ============== 21385.1 LDB: ============== END OF LOAD BALANCING =============== 21385.1 LDB: =============== DONE WITH MIGRATION ================ 21385.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21385.5 LDB: Largest compute 1378 load 0.046043 is 15.3% of average load 0.300384 LDB: Average compute 0.010240 is 3.4% of average load 0.300384 LDB: TIME 21385.5 LOAD: AVG 0.300384 MAX 0.325064 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21385.5 LOAD: AVG 0.300384 MAX 0.325064 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21385.5 LOAD: AVG 0.300384 MAX 0.316698 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21385.5 LDB: =============== DONE WITH MIGRATION ================ 21385.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44987500 257.592 -237.293 82.2976 -237.293 -509.198 -132.236 82.2976 -132.236 192.941 GPRESSURE: 44987500 157.824 -240.403 92.471 -202.687 -498.637 23.5088 -203.485 -89.0358 312.642 PRESSAVG: 44987500 10.3553 -23.995 14.4992 -23.995 -32.0025 9.77568 14.4992 9.77568 -24.4216 GPRESSAVG: 44987500 11.6419 -23.2342 14.5356 -23.5369 -32.45 9.64986 11.9406 7.547 -25.1072 TIMING: 44987500 CPU: 21386.6, 0.00854471/step Wall: 21386.6, 0.00854471/step, 11.8973 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44987500 1885.2984 10269.2794 6836.5882 85.6589 -67993.9224 -415.7315 0.0000 0.0000 21942.6822 -27390.1468 310.1310 -49332.8290 -27225.3560 309.8663 -19.5551 -9.3902 310461.9438 -15.3563 -15.3051 PRESSURE: 44988000 -339.358 -159.196 291.531 -159.196 -418.724 293.63 291.531 293.63 80.8531 GPRESSURE: 44988000 -103.988 -226.11 264.872 -96.0762 -526.462 256.166 338.768 96.2492 42.9784 PRESSAVG: 44988000 -10.8734 -25.4623 -64.0268 -25.4623 52.7192 103.416 -64.0268 103.416 -32.9603 GPRESSAVG: 44988000 -11.6245 -25.5764 -63.1681 -25.7353 52.4566 105.808 -63.6926 102.37 -31.3608 TIMING: 44988000 CPU: 21390.8, 0.0084522/step Wall: 21390.8, 0.0084522/step, 11.7673 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44988000 1926.4427 10474.9662 6856.7786 76.1973 -67651.3251 -781.3440 0.0000 0.0000 21948.3148 -27149.9696 310.2106 -49098.2844 -26982.7802 310.7554 -225.7431 -195.8239 311068.6118 2.9618 3.1571 PRESSURE: 44988500 376.67 -95.4058 280.251 -95.4058 -643.349 12.4954 280.251 12.4954 -281.232 GPRESSURE: 44988500 275.879 91.6439 136.417 -13.6466 -350.576 -34.3666 6.78524 1.46964 -414.415 PRESSAVG: 44988500 43.3603 -90.0103 -46.645 -90.0103 -25.9409 73.1281 -46.645 73.1281 -12.741 GPRESSAVG: 44988500 43.1335 -89.105 -47.8151 -91.7491 -26.9587 73.2929 -46.6781 74.5585 -13.388 TIMING: 44988500 CPU: 21395, 0.00839119/step Wall: 21395, 0.00839119/step, 11.6812 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44988500 1889.0408 10345.9657 6829.1120 74.4399 -67492.3142 -916.1173 0.0000 0.0000 22025.5942 -27244.2789 311.3029 -49269.8731 -27067.5895 311.3397 -182.6370 -163.0375 309653.0766 1.5595 0.9289 LDB: ============= START OF LOAD BALANCING ============== 21398.6 LDB: ============== END OF LOAD BALANCING =============== 21398.6 LDB: =============== DONE WITH MIGRATION ================ 21398.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21399 LDB: Largest compute 140 load 0.041609 is 13.9% of average load 0.300109 LDB: Average compute 0.010288 is 3.4% of average load 0.300109 LDB: TIME 21399 LOAD: AVG 0.300109 MAX 0.326219 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21399 LOAD: AVG 0.300109 MAX 0.326219 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21399 LOAD: AVG 0.300109 MAX 0.316204 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21399 LDB: =============== DONE WITH MIGRATION ================ 21399 Info: useSync: 1 useProxySync: 0 PRESSURE: 44989000 53.3255 160.707 188.488 160.707 -148.096 125.148 188.488 125.148 -92.026 GPRESSURE: 44989000 194.143 -3.2442 92.6979 96.498 -226.593 172.241 338.494 219.095 -71.6251 PRESSAVG: 44989000 44.5356 -59.8212 -20.7168 -59.8212 -27.1331 -23.7298 -20.7168 -23.7298 -3.46969 GPRESSAVG: 44989000 46.2203 -62.9537 -21.0815 -58.521 -27.8474 -21.805 -20.9841 -23.6342 -1.62815 TIMING: 44989000 CPU: 21399.2, 0.00845056/step Wall: 21399.2, 0.00845056/step, 11.7627 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44989000 1919.2971 10478.9643 6853.0736 78.4510 -67884.5086 -610.6434 0.0000 0.0000 22206.5094 -26958.8566 313.8599 -49165.3660 -26788.8888 312.7309 -62.2656 -34.6916 309027.7897 4.6443 5.5816 PRESSURE: 44989500 56.7698 -135.956 -216.643 -135.956 230.532 -281.258 -216.643 -281.258 -566.117 GPRESSURE: 44989500 -195.365 -68.7871 -261.815 78.8508 281.634 -401.874 -118.905 -312.509 -419.109 PRESSAVG: 44989500 -34.7146 -103.206 -63.7028 -103.206 98.3311 -21.1534 -63.7028 -21.1534 -6.72182 GPRESSAVG: 44989500 -35.1052 -104.054 -61.8603 -103.169 98.4778 -20.3001 -64.7066 -21.589 -5.83101 TIMING: 44989500 CPU: 21403.4, 0.00839983/step Wall: 21403.4, 0.00839983/step, 11.6909 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44989500 1923.2534 10352.0912 6801.3620 81.2127 -67732.0772 -728.2811 0.0000 0.0000 22118.2773 -27184.1617 312.6128 -49302.4391 -27024.9906 312.0929 -92.9383 -110.9467 310419.0611 18.9649 19.1806 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: 44990000 139.195 47.7231 -29.8262 47.7231 689.849 487.414 -29.8262 487.414 504.112 GPRESSURE: 44990000 412.133 -2.81939 34.4285 139.447 620.112 409.972 -43.0451 495.54 478.097 PRESSAVG: 44990000 4.8905 6.56911 -82.3925 6.56911 -14.7448 86.6628 -82.3925 86.6628 27.9285 GPRESSAVG: 44990000 6.70383 7.0905 -81.9906 6.55702 -14.4352 86.5459 -80.0336 88.8648 27.1373 TIMING: 44990000 CPU: 21407.6, 0.00844195/step Wall: 21407.6, 0.00844195/step, 11.7484 hours remaining, 3874.847656 MB of memory 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 1863.4913 10354.7990 6906.7507 94.4054 -68133.8386 -422.7437 0.0000 0.0000 21791.9925 -27545.1434 308.0012 -49337.1359 -27378.0649 310.9143 444.3850 503.4470 309975.2983 6.0247 6.4687 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44990000 LDB: ============= START OF LOAD BALANCING ============== 21412.1 LDB: ============== END OF LOAD BALANCING =============== 21412.1 LDB: =============== DONE WITH MIGRATION ================ 21412.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21412.5 LDB: Largest compute 2882 load 0.042457 is 14.1% of average load 0.301923 LDB: Average compute 0.010290 is 3.4% of average load 0.301923 LDB: TIME 21412.5 LOAD: AVG 0.301923 MAX 0.321383 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21412.5 LOAD: AVG 0.301923 MAX 0.321383 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21412.5 LOAD: AVG 0.301923 MAX 0.318327 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21412.5 LDB: =============== DONE WITH MIGRATION ================ 21412.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44990500 456.629 66.2559 107.319 66.2559 73.0975 83.5508 107.319 83.5508 3.82689 GPRESSURE: 44990500 386.577 146.935 189.041 251.721 193.208 188.266 146.666 240.112 -7.04729 PRESSAVG: 44990500 -18.8784 -28.1968 8.68533 -28.1968 -2.36447 31.6585 8.68533 31.6585 -10.2156 GPRESSAVG: 44990500 -20.7401 -26.8869 8.92338 -29.4108 -1.33976 32.0608 10.4536 34.9032 -8.90825 TIMING: 44990500 CPU: 21411.9, 0.00850008/step Wall: 21411.9, 0.00850008/step, 11.8281 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44990500 1830.8770 10339.0981 6809.0653 85.9633 -68010.3455 -715.6614 0.0000 0.0000 21700.2237 -27960.7796 306.7042 -49661.0033 -27782.4437 308.7956 177.8512 190.9123 308968.2018 -10.4861 -10.3294 PRESSURE: 44991000 435.145 -400.81 -221.851 -400.81 -21.7537 -283.045 -221.851 -283.045 -2.56794 GPRESSURE: 44991000 372.84 -319.392 -225.732 -363.694 205.24 -272.894 -270.465 -170.995 -117.008 PRESSAVG: 44991000 -104.332 -45.7707 -18.3109 -45.7707 22.5668 12.4823 -18.3109 12.4823 4.10892 GPRESSAVG: 44991000 -103.989 -45.2199 -20.2277 -46.8338 23.1026 12.7851 -18.8198 13.1741 4.02957 TIMING: 44991000 CPU: 21416.1, 0.0084469/step Wall: 21416.1, 0.0084469/step, 11.7529 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44991000 1856.9626 10340.7040 6851.5098 99.6421 -68143.5910 -709.2724 0.0000 0.0000 21900.2782 -27803.7667 309.5317 -49704.0449 -27639.0207 307.1998 136.9412 153.6907 309314.3395 -25.8856 -25.6190 PRESSURE: 44991500 -1003.1 200.928 -93.7816 200.928 -60.2264 294.863 -93.7816 294.863 130.68 GPRESSURE: 44991500 -888.4 262.025 -174.796 187.004 -124.151 229.479 -86.665 470.266 113.581 PRESSAVG: 44991500 -3.95683 16.6314 -68.2127 16.6314 84.5341 -17.9251 -68.2127 -17.9251 2.19606 GPRESSAVG: 44991500 -5.60462 15.6888 -66.409 14.2761 83.7396 -17.1372 -70.8327 -18.9981 2.76822 TIMING: 44991500 CPU: 21420.3, 0.00842534/step Wall: 21420.3, 0.00842534/step, 11.7218 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44991500 1917.1871 10414.1614 6838.6780 81.0714 -68087.8450 -512.0446 0.0000 0.0000 21866.9452 -27481.8464 309.0606 -49348.7917 -27313.3126 308.2891 -310.8837 -299.6568 310199.1155 27.5911 26.9677 LDB: ============= START OF LOAD BALANCING ============== 21425.6 LDB: ============== END OF LOAD BALANCING =============== 21425.6 LDB: =============== DONE WITH MIGRATION ================ 21425.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21426 LDB: Largest compute 2942 load 0.041426 is 13.8% of average load 0.301171 LDB: Average compute 0.010268 is 3.4% of average load 0.301171 LDB: TIME 21426 LOAD: AVG 0.301171 MAX 0.325881 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21426 LOAD: AVG 0.301171 MAX 0.325881 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21426 LOAD: AVG 0.301171 MAX 0.317504 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21426 LDB: =============== DONE WITH MIGRATION ================ 21426 Info: useSync: 1 useProxySync: 0 PRESSURE: 44992000 -486.885 -391.151 -56.6535 -391.151 -231.947 -41.5083 -56.6535 -41.5083 -322.376 GPRESSURE: 44992000 -508.551 -399.902 -65.3901 -278.901 -310.895 -49.0918 -154.205 73.1982 -260.822 PRESSAVG: 44992000 16.4688 64.0365 -28.4205 64.0365 20.1085 4.68395 -28.4205 4.68395 -6.48718 GPRESSAVG: 44992000 17.8049 67.5288 -28.2038 64.1558 18.9581 4.01439 -25.2897 4.95143 -6.19768 TIMING: 44992000 CPU: 21424.5, 0.00844324/step Wall: 21424.5, 0.00844325/step, 11.7455 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44992000 1872.9041 10395.5260 6884.3105 74.3585 -67726.2338 -716.9712 0.0000 0.0000 21922.8589 -27293.2472 309.8508 -49216.1061 -27127.9521 309.3492 -347.0692 -360.0894 310669.0725 10.0300 10.1884 PRESSURE: 44992500 -64.6266 25.9876 -8.05126 25.9876 -557.652 228.858 -8.05126 228.858 183.394 GPRESSURE: 44992500 -39.8888 -67.7345 54.308 202.829 -515.803 403.982 19.6907 269.654 171.658 PRESSAVG: 44992500 28.6763 18.7019 3.34137 18.7019 32.3297 15.4585 3.34137 15.4585 -20.5273 GPRESSAVG: 44992500 28.5217 19.2518 3.5519 20.1743 29.8872 14.4164 2.23643 16.1002 -20.4448 TIMING: 44992500 CPU: 21428.8, 0.00844812/step Wall: 21428.8, 0.00844811/step, 11.7511 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44992500 1884.5435 10288.2640 6895.2769 95.0393 -67704.5106 -671.1028 0.0000 0.0000 22030.4727 -27182.0172 311.3718 -49212.4898 -27005.6123 311.1460 -146.2948 -128.0110 309996.9152 13.4929 12.6547 PRESSURE: 44993000 -156.773 321.063 58.6345 321.063 25.7874 328.707 58.6345 328.707 -367.401 GPRESSURE: 44993000 -169.047 289.77 59.9003 403.209 49.7472 225.524 42.6981 13.3972 -281.962 PRESSAVG: 44993000 8.83387 15.4233 26.7192 15.4233 12.5055 76.5225 26.7192 76.5225 13.0118 GPRESSAVG: 44993000 8.77248 14.222 24.6617 15.0598 13.1166 77.4972 27.7027 75.7677 12.2296 TIMING: 44993000 CPU: 21433, 0.0084183/step Wall: 21433, 0.0084183/step, 11.7084 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44993000 1899.1252 10277.3753 6870.6263 80.0503 -67577.3584 -702.4391 0.0000 0.0000 21833.0008 -27319.6194 308.5808 -49152.6203 -27147.9478 310.9320 -166.1289 -133.7540 310919.7598 11.4504 11.3729 PRESSURE: 44993500 28.1588 -81.6157 155.904 -81.6157 -740.379 -88.9711 155.904 -88.9711 -174.434 GPRESSURE: 44993500 69.8728 -25.019 57.9398 -215.461 -788.574 -22.2339 -53.1341 -124.679 -179.734 PRESSAVG: 44993500 -26.3167 -13.8642 -31.2962 -13.8642 48.9908 -18.2859 -31.2962 -18.2859 -12.2669 GPRESSAVG: 44993500 -26.6017 -12.9374 -30.6533 -13.0915 48.9968 -16.1825 -32.3665 -18.7981 -12.4195 TIMING: 44993500 CPU: 21437.2, 0.00849071/step Wall: 21437.2, 0.00849071/step, 11.808 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44993500 1840.3666 10428.9165 6803.8869 88.5125 -67825.7490 -702.6848 0.0000 0.0000 22018.9907 -27347.7606 311.2095 -49366.7513 -27176.6172 310.5087 -295.5513 -299.4783 310315.3162 3.4691 3.3252 LDB: ============= START OF LOAD BALANCING ============== 21439.2 LDB: ============== END OF LOAD BALANCING =============== 21439.2 LDB: =============== DONE WITH MIGRATION ================ 21439.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21439.5 LDB: Largest compute 2961 load 0.042957 is 14.3% of average load 0.300290 LDB: Average compute 0.010270 is 3.4% of average load 0.300290 LDB: TIME 21439.5 LOAD: AVG 0.30029 MAX 0.328849 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21439.5 LOAD: AVG 0.30029 MAX 0.328849 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21439.5 LOAD: AVG 0.30029 MAX 0.316604 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21439.5 LDB: =============== DONE WITH MIGRATION ================ 21439.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44994000 197.561 187.158 344.966 187.158 668.7 -76.0908 344.966 -76.0908 -329.624 GPRESSURE: 44994000 153.849 195.439 515.255 99.8799 648.391 -140.487 179.838 -70.6804 -316.1 PRESSAVG: 44994000 -1.51237 -33.6371 -6.99946 -33.6371 -53.9395 92.8223 -6.99946 92.8223 27.427 GPRESSAVG: 44994000 -3.07403 -33.5514 -6.6586 -30.8242 -53.637 91.9649 -8.17057 93.183 27.4305 TIMING: 44994000 CPU: 21441.4, 0.00847387/step Wall: 21441.4, 0.00847387/step, 11.7834 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44994000 1837.8000 10370.1993 6859.9961 85.6102 -67893.5768 -521.6196 0.0000 0.0000 21894.7679 -27366.8227 309.4538 -49261.5907 -27191.8537 309.8830 178.8789 162.0467 310605.4484 -9.3416 -9.7602 PRESSURE: 44994500 54.1729 2.00999 84.4712 2.00999 -243.654 -96.963 84.4712 -96.963 -67.8574 GPRESSURE: 44994500 102.703 82.686 -64.668 -72.8547 -107.047 -50.1892 211.721 -82.5905 -103.643 PRESSAVG: 44994500 10.646 -1.7855 -9.21948 -1.7855 -48.1046 -4.34778 -9.21948 -4.34778 -24.8025 GPRESSAVG: 44994500 10.2649 0.875868 -9.87235 -3.00491 -45.5255 -3.11245 -7.91795 -2.94686 -25.746 TIMING: 44994500 CPU: 21445.7, 0.00848972/step Wall: 21445.7, 0.00848972/step, 11.8042 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44994500 1824.7698 10365.3159 6863.2996 95.2601 -67853.9839 -698.7651 0.0000 0.0000 21923.6028 -27480.5008 309.8614 -49404.1036 -27307.1845 309.0656 -85.7796 -35.9956 310774.0590 -20.7537 -20.3355 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 81.077 195.02 -260.503 195.02 -78.4547 109.845 -260.503 109.845 119.921 GPRESSURE: 44995000 162.083 149.066 -334.331 251.396 -13.0339 61.7905 -149.169 110.911 -10.3222 PRESSAVG: 44995000 21.0362 -50.9681 -1.65653 -50.9681 7.41985 11.535 -1.65653 11.535 7.8341 GPRESSAVG: 44995000 22.0606 -51.6485 0.223886 -52.5311 8.41242 9.66813 -1.85804 11.0159 7.1071 TIMING: 44995000 CPU: 21449.9, 0.00843384/step Wall: 21449.9, 0.00843384/step, 11.7254 hours remaining, 3874.847656 MB of memory 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 1835.5277 10461.0469 6861.5835 93.9991 -67787.8606 -549.2835 0.0000 0.0000 21922.6115 -27162.3754 309.8473 -49084.9868 -26996.0132 311.0133 40.8477 46.2424 311630.8767 12.0967 12.5267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44995000 LDB: ============= START OF LOAD BALANCING ============== 21452.7 LDB: ============== END OF LOAD BALANCING =============== 21452.7 LDB: =============== DONE WITH MIGRATION ================ 21452.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21453.1 LDB: Largest compute 140 load 0.043418 is 14.4% of average load 0.300535 LDB: Average compute 0.010220 is 3.4% of average load 0.300535 LDB: TIME 21453.1 LOAD: AVG 0.300535 MAX 0.323322 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21453.1 LOAD: AVG 0.300535 MAX 0.323322 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21453.1 LOAD: AVG 0.300535 MAX 0.316831 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21453.1 LDB: =============== DONE WITH MIGRATION ================ 21453.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44995500 -359.564 449.514 451.969 449.514 140.462 225.252 451.969 225.252 -68.0262 GPRESSURE: 44995500 -223.367 485.517 300.232 479.729 24.7249 224.115 224.487 259.278 -158.799 PRESSAVG: 44995500 46.0083 -14.2481 -12.761 -14.2481 -99.1736 79.6413 -12.761 79.6413 3.45719 GPRESSAVG: 44995500 44.8605 -17.5059 -13.5254 -13.3274 -98.0298 81.0814 -12.9755 79.866 5.19844 TIMING: 44995500 CPU: 21454.2, 0.0084988/step Wall: 21454.2, 0.0084988/step, 11.8145 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44995500 1887.6286 10335.3786 6849.2847 81.2352 -67638.0384 -789.5287 0.0000 0.0000 21873.8760 -27400.1640 309.1585 -49274.0400 -27225.2307 310.1902 -95.7093 -119.1470 310521.3213 -16.5694 -15.9903 PRESSURE: 44996000 -410.832 -335.032 34.4509 -335.032 335.142 166.982 34.4509 166.982 345.753 GPRESSURE: 44996000 -387.906 -421.426 12.2128 -375.93 340.522 141.37 29.7169 267.699 343.094 PRESSAVG: 44996000 23.24 -0.608988 5.92312 -0.608988 -41.6863 -2.15763 5.92312 -2.15763 -9.1098 GPRESSAVG: 44996000 23.1505 -0.557981 7.15941 -0.172857 -43.0254 -1.53849 3.0206 -2.1917 -9.79839 TIMING: 44996000 CPU: 21458.4, 0.0084746/step Wall: 21458.4, 0.0084746/step, 11.7797 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44996000 1856.6553 10392.3483 6866.2950 76.9529 -67922.6353 -544.5206 0.0000 0.0000 21841.2894 -27433.6151 308.6980 -49274.9045 -27258.8266 309.6643 90.0209 98.5701 310732.1529 -9.1853 -9.8911 PRESSURE: 44996500 -154.27 -13.6223 26.693 -13.6223 -507.624 -177.422 26.693 -177.422 376.156 GPRESSURE: 44996500 -191.388 -1.17632 29.0362 -128.612 -235.806 -291.306 38.0655 -269.247 219.964 PRESSAVG: 44996500 -1.5122 -64.6179 -53.8164 -64.6179 -1.36008 58.0879 -53.8164 58.0879 -2.58137 GPRESSAVG: 44996500 -1.66969 -65.2637 -52.8666 -64.6504 0.339729 59.0243 -54.4446 59.4192 -3.053 TIMING: 44996500 CPU: 21462.6, 0.00840338/step Wall: 21462.6, 0.00840338/step, 11.6795 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44996500 1855.1543 10399.5764 6860.4859 90.7367 -67945.3550 -724.8674 0.0000 0.0000 21965.0516 -27499.2175 310.4472 -49464.2690 -27327.3356 310.0094 -95.2460 -69.0768 309880.4348 -1.8179 -1.4610 LDB: ============= START OF LOAD BALANCING ============== 21466.3 LDB: ============== END OF LOAD BALANCING =============== 21466.3 LDB: =============== DONE WITH MIGRATION ================ 21466.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21466.6 LDB: Largest compute 140 load 0.043288 is 14.4% of average load 0.301190 LDB: Average compute 0.010271 is 3.4% of average load 0.301190 LDB: TIME 21466.6 LOAD: AVG 0.30119 MAX 0.33083 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21466.6 LOAD: AVG 0.30119 MAX 0.33083 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21466.6 LOAD: AVG 0.30119 MAX 0.317686 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21466.6 LDB: =============== DONE WITH MIGRATION ================ 21466.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44997000 -512.415 24.5554 -5.79811 24.5554 -322.634 119.7 -5.79811 119.7 -170.326 GPRESSURE: 44997000 -500.658 91.6988 105.756 94.5509 -280.5 142.418 -12.2558 63.1422 -199.579 PRESSAVG: 44997000 55.4083 -52.2163 5.37626 -52.2163 -31.1371 63.0537 5.37626 63.0537 -4.34986 GPRESSAVG: 44997000 55.5382 -50.9646 4.45161 -50.2958 -32.475 63.8874 6.32926 62.5965 -4.51683 TIMING: 44997000 CPU: 21466.8, 0.00848145/step Wall: 21466.8, 0.00848145/step, 11.7869 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44997000 1825.9146 10286.2152 6837.6138 91.5276 -67833.9841 -748.6691 0.0000 0.0000 21995.4757 -27545.9064 310.8772 -49541.3821 -27355.1263 309.9120 -335.1252 -326.9121 310623.3492 6.6405 6.1821 PRESSURE: 44997500 -121.437 -147.74 208.637 -147.74 -292.106 258.531 208.637 258.531 -219.396 GPRESSURE: 44997500 -60.0249 -101.981 187.622 -140.319 -310.407 254.72 145.268 42.4336 -178.007 PRESSAVG: 44997500 80.6088 -35.0007 19.746 -35.0007 -39.6179 64.5079 19.746 64.5079 -20.6869 GPRESSAVG: 44997500 82.3046 -34.605 20.1746 -34.8952 -38.0249 65.9398 20.2109 62.5403 -19.4958 TIMING: 44997500 CPU: 21471.1, 0.008444/step Wall: 21471.1, 0.008444/step, 11.7336 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44997500 1889.1922 10385.0513 6848.4005 79.3843 -67907.7098 -690.0383 0.0000 0.0000 21833.6127 -27562.1070 308.5895 -49395.7197 -27390.4822 309.7270 -210.9798 -182.8130 309831.6839 6.7680 8.2613 PRESSURE: 44998000 10.3373 223.457 -72.6325 223.457 -408.252 222.516 -72.6325 222.516 499.254 GPRESSURE: 44998000 68.1002 419.547 -0.663848 23.0236 -341.76 393.713 -33.2926 201.829 439.6 PRESSAVG: 44998000 26.9644 -33.5228 61.8023 -33.5228 -39.3986 81.0509 61.8023 81.0509 10.3674 GPRESSAVG: 44998000 26.467 -34.5512 60.4806 -33.9864 -38.5552 79.8805 61.0774 81.8021 9.52412 TIMING: 44998000 CPU: 21475.3, 0.00844601/step Wall: 21475.3, 0.00844602/step, 11.7353 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44998000 1859.6532 10386.9212 6846.2793 75.4517 -67897.6913 -758.6293 0.0000 0.0000 21937.2238 -27550.7915 310.0539 -49488.0153 -27377.6623 309.4500 33.7798 55.3134 310950.0267 -0.6889 -0.8547 LDB: ============= START OF LOAD BALANCING ============== 21479.8 LDB: ============== END OF LOAD BALANCING =============== 21479.8 LDB: =============== DONE WITH MIGRATION ================ 21479.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21480.1 LDB: Largest compute 2882 load 0.041650 is 13.9% of average load 0.300293 LDB: Average compute 0.010269 is 3.4% of average load 0.300293 LDB: TIME 21480.1 LOAD: AVG 0.300293 MAX 0.326234 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21480.1 LOAD: AVG 0.300293 MAX 0.326234 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21480.1 LOAD: AVG 0.300293 MAX 0.316777 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21480.1 LDB: =============== DONE WITH MIGRATION ================ 21480.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44998500 487.341 91.9048 187.537 91.9048 270.72 -118.042 187.537 -118.042 341.419 GPRESSURE: 44998500 510.404 133.865 300.368 -90.3315 101.186 -332.98 172.6 -76.235 563.498 PRESSAVG: 44998500 72.348 25.9345 4.89712 25.9345 -40.1143 18.9901 4.89712 18.9901 -18.6605 GPRESSAVG: 44998500 72.6594 24.7674 5.04645 25.1793 -43.2272 19.4764 5.56872 21.721 -18.2011 TIMING: 44998500 CPU: 21479.5, 0.00848318/step Wall: 21479.5, 0.00848318/step, 11.7857 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44998500 1856.4008 10335.7508 6899.2258 82.1320 -67862.0551 -562.7282 0.0000 0.0000 21878.3575 -27372.9163 309.2219 -49251.2738 -27212.1378 309.0653 366.4935 391.6964 309587.1972 4.5244 3.7437 PRESSURE: 44999000 -121.749 -8.98977 -158.531 -8.98977 -287.193 436.243 -158.531 436.243 87.6234 GPRESSURE: 44999000 -247.377 -188.422 -361.114 -170.279 -98.5455 261.363 -14.5011 228.381 24.3745 PRESSAVG: 44999000 38.5174 24.6947 31.7291 24.6947 -36.6434 -11.2111 31.7291 -11.2111 6.79193 GPRESSAVG: 44999000 39.2628 24.1871 31.2823 21.1348 -38.0252 -9.86866 33.5245 -11.2509 6.87763 TIMING: 44999000 CPU: 21483.8, 0.00846863/step Wall: 21483.8, 0.00846862/step, 11.7643 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44999000 1837.1556 10346.0914 6839.9845 83.6604 -67881.4795 -606.7755 0.0000 0.0000 21851.5035 -27529.8596 308.8423 -49381.3631 -27354.5756 309.5091 -107.1062 -107.1826 310096.6588 2.8887 2.7051 PRESSURE: 44999500 475.681 -226.365 191.855 -226.365 319.895 -233.213 191.855 -233.213 352.798 GPRESSURE: 44999500 688.384 -269.56 72.7164 -74.748 386.113 -199.361 287.101 -276.668 218.209 PRESSAVG: 44999500 22.2357 -48.8134 1.1047 -48.8134 -26.2134 -80.9083 1.1047 -80.9083 -9.46855 GPRESSAVG: 44999500 23.4719 -49.2086 1.30424 -47.4372 -26.6946 -81.0366 -0.460953 -80.9513 -10.2054 TIMING: 44999500 CPU: 21488, 0.0084664/step Wall: 21488, 0.0084664/step, 11.7601 hours remaining, 3874.847656 MB of memory in use. ENERGY: 44999500 1863.1380 10318.4955 6842.2468 77.2558 -67913.1664 -532.7900 0.0000 0.0000 22027.4903 -27317.3299 311.3297 -49344.8202 -27146.5676 310.2467 382.7913 430.9022 310003.6097 -4.4821 -4.4761 LDB: ============= START OF LOAD BALANCING ============== 21493.3 LDB: ============== END OF LOAD BALANCING =============== 21493.3 LDB: =============== DONE WITH MIGRATION ================ 21493.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21493.7 LDB: Largest compute 140 load 0.043900 is 14.6% of average load 0.300673 LDB: Average compute 0.010252 is 3.4% of average load 0.300673 LDB: TIME 21493.7 LOAD: AVG 0.300673 MAX 0.326918 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21493.7 LOAD: AVG 0.300673 MAX 0.326918 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21493.7 LOAD: AVG 0.300673 MAX 0.316628 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21493.7 LDB: =============== DONE WITH MIGRATION ================ 21493.7 Info: useSync: 1 useProxySync: 0 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: 45000000 390.917 10.4008 402.922 10.4008 -742.863 -15.3735 402.922 -15.3735 -804.736 GPRESSURE: 45000000 325.299 -274.327 421.934 -11.2435 -642.773 -152.423 328.002 -82.8737 -778.559 PRESSAVG: 45000000 105.97 -51.0894 -8.96928 -51.0894 -56.6854 -14.1323 -8.96928 -14.1323 25.0379 GPRESSAVG: 45000000 105.492 -51.558 -8.85462 -49.2753 -55.7512 -16.373 -7.97977 -14.7682 23.8259 TIMING: 45000000 CPU: 21492.2, 0.00850442/step Wall: 21492.2, 0.00850442/step, 11.8117 hours remaining, 3874.847656 MB of memory 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 1889.5005 10245.4995 6877.7377 84.6147 -67732.8707 -655.0964 0.0000 0.0000 21623.7764 -27666.8382 305.6237 -49290.6146 -27495.9542 309.1729 -385.5605 -365.3443 311381.6447 24.7741 24.5224 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000000 PRESSURE: 45000500 78.1753 317.92 68.3354 317.92 -333.44 380.522 68.3354 380.522 -620.408 GPRESSURE: 45000500 207.135 291.744 145.629 238.881 -399.446 275.454 146.229 333.883 -655.404 PRESSAVG: 45000500 69.2929 9.2094 33.6701 9.2094 -86.2268 -49.2917 33.6701 -49.2917 -12.82 GPRESSAVG: 45000500 67.79 7.83356 32.8935 10.2817 -85.939 -49.1282 31.6834 -49.1001 -13.6634 TIMING: 45000500 CPU: 21496.5, 0.0084417/step Wall: 21496.5, 0.0084417/step, 11.7234 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45000500 1830.0083 10305.1039 6876.5689 78.8490 -67811.0004 -697.8130 0.0000 0.0000 22049.6236 -27368.6597 311.6425 -49418.2832 -27192.8847 309.8077 -291.8909 -282.5717 310188.3102 -9.9180 -10.6041 PRESSURE: 45001000 -398.003 -251.611 -53.8102 -251.611 -302.598 -217.709 -53.8102 -217.709 53.4882 GPRESSURE: 45001000 -363.168 -219.749 -21.6564 -151.802 -335.059 -177.419 18.0962 -46.5559 94.5881 PRESSAVG: 45001000 33.5194 16.7421 -17.4133 16.7421 -19.0783 2.17779 -17.4133 2.17779 2.55907 GPRESSAVG: 45001000 34.3181 17.1207 -17.0391 14.6589 -18.3322 2.91545 -16.7298 1.58456 2.09107 TIMING: 45001000 CPU: 21500.7, 0.00847751/step Wall: 21500.7, 0.00847751/step, 11.772 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45001000 1869.4175 10266.0698 6831.3352 90.8578 -67778.2835 -711.2135 0.0000 0.0000 22048.3975 -27383.4192 311.6252 -49431.8167 -27211.2671 309.4275 -215.7043 -201.2129 309615.2548 5.6667 6.0256 PRESSURE: 45001500 -31.2624 -403.258 108.022 -403.258 -446.285 221.545 108.022 221.545 254.225 GPRESSURE: 45001500 19.7433 -171.697 187.838 -338.438 -417.223 182.795 279.627 219.129 324.243 PRESSAVG: 45001500 -62.0303 12.407 -80.1917 12.407 7.87939 -21.3834 -80.1917 -21.3834 5.59766 GPRESSAVG: 45001500 -62.0669 12.9642 -80.4371 12.3395 10.3256 -20.4433 -79.318 -21.3378 4.98871 TIMING: 45001500 CPU: 21504.9, 0.00842284/step Wall: 21504.9, 0.00842284/step, 11.6949 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45001500 1914.5124 10339.1592 6926.4449 90.3530 -67891.6253 -556.8571 0.0000 0.0000 21999.0030 -27179.0099 310.9270 -49178.0129 -27000.9922 310.0466 -74.4407 -24.4120 310962.0315 -16.1844 -15.5842 LDB: ============= START OF LOAD BALANCING ============== 21506.9 LDB: ============== END OF LOAD BALANCING =============== 21506.9 LDB: =============== DONE WITH MIGRATION ================ 21506.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21507.2 LDB: Largest compute 3054 load 0.043876 is 14.6% of average load 0.299567 LDB: Average compute 0.010233 is 3.4% of average load 0.299567 LDB: TIME 21507.2 LOAD: AVG 0.299567 MAX 0.334948 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21507.2 LOAD: AVG 0.299567 MAX 0.334948 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21507.2 LOAD: AVG 0.299567 MAX 0.315652 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21507.2 LDB: =============== DONE WITH MIGRATION ================ 21507.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45002000 -239.278 -23.2897 -233.165 -23.2897 -216.829 -122.862 -233.165 -122.862 107.479 GPRESSURE: 45002000 -465.16 -27.1446 -229.534 0.704064 -141.14 -114.011 -177.232 -232.338 245.468 PRESSAVG: 45002000 -20.0917 -0.136655 -38.7186 -0.136655 11.1257 36.5733 -38.7186 36.5733 11.7584 GPRESSAVG: 45002000 -19.7434 1.51491 -38.6838 -0.2029 11.6502 35.8952 -37.9004 36.3025 10.5314 TIMING: 45002000 CPU: 21509.2, 0.00850825/step Wall: 21509.2, 0.00850825/step, 11.8123 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45002000 1881.3432 10366.1113 6887.2879 91.7485 -67983.0494 -667.9923 0.0000 0.0000 21981.1319 -27443.4188 310.6745 -49424.5507 -27269.2368 310.7342 -116.2093 -120.2774 309492.8780 0.9308 0.8128 PRESSURE: 45002500 -32.2898 -249.834 -52.9298 -249.834 -42.1706 46.9541 -52.9298 46.9541 208.819 GPRESSURE: 45002500 -31.3107 -30.4338 167.606 -68.0657 106.422 21.6726 -369.477 123.982 121.359 PRESSAVG: 45002500 -28.3224 8.45352 19.9443 8.45352 6.08682 -17.0175 19.9443 -17.0175 6.30427 GPRESSAVG: 45002500 -28.0102 9.5191 21.47 9.98655 5.43811 -15.8191 21.177 -16.1775 4.37225 TIMING: 45002500 CPU: 21513.4, 0.00845053/step Wall: 21513.4, 0.00845053/step, 11.731 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45002500 1899.9611 10362.8886 6863.8980 84.0213 -67960.8767 -563.6812 0.0000 0.0000 21937.7144 -27376.0746 310.0608 -49313.7889 -27204.8495 310.2057 44.7863 65.4901 311282.0859 -5.3104 -6.0666 PRESSURE: 45003000 512.455 -227.582 110.737 -227.582 -21.0372 -620.238 110.737 -620.238 231.194 GPRESSURE: 45003000 527.058 -202.853 27.3187 -203.237 -90.2167 -519.771 -33.6564 -378.48 309.765 PRESSAVG: 45003000 -64.9222 -36.663 51.0813 -36.663 77.5992 -8.74827 51.0813 -8.74827 -24.0586 GPRESSAVG: 45003000 -64.6752 -36.3617 49.9041 -36.0574 75.093 -6.44978 52.4161 -9.81481 -22.1792 TIMING: 45003000 CPU: 21517.6, 0.00849856/step Wall: 21517.6, 0.00849857/step, 11.7965 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45003000 1869.7001 10376.0604 6866.0482 85.7648 -68011.8507 -521.6690 0.0000 0.0000 21786.3087 -27549.6374 307.9209 -49335.9461 -27385.7144 309.5784 240.8706 248.8687 309679.9331 -3.7939 -3.9205 LDB: ============= START OF LOAD BALANCING ============== 21520.5 LDB: ============== END OF LOAD BALANCING =============== 21520.5 LDB: =============== DONE WITH MIGRATION ================ 21520.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21520.8 LDB: Largest compute 1136 load 0.041082 is 13.7% of average load 0.300796 LDB: Average compute 0.010254 is 3.4% of average load 0.300796 LDB: TIME 21520.8 LOAD: AVG 0.300796 MAX 0.329143 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21520.8 LOAD: AVG 0.300796 MAX 0.329143 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21520.8 LOAD: AVG 0.300796 MAX 0.31663 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21520.8 LDB: =============== DONE WITH MIGRATION ================ 21520.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45003500 716.188 123.162 208.327 123.162 -112.807 36.1285 208.327 36.1285 245.374 GPRESSURE: 45003500 624.293 10.7685 305.759 157.791 43.0446 -60.5217 168.775 241.908 197.711 PRESSAVG: 45003500 -32.153 17.5466 49.7882 17.5466 23.741 -2.5214 49.7882 -2.5214 14.5314 GPRESSAVG: 45003500 -31.3855 19.743 52.4202 17.1396 24.9245 -3.10581 49.9026 -0.954129 12.4957 TIMING: 45003500 CPU: 21521.9, 0.00854839/step Wall: 21521.9, 0.00854839/step, 11.8645 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45003500 1865.6980 10380.3105 6871.1695 80.6406 -67770.6554 -804.4489 0.0000 0.0000 21878.7101 -27498.5757 309.2269 -49377.2859 -27332.8990 310.3445 282.9188 288.3496 309898.8970 2.0398 2.0116 PRESSURE: 45004000 -57.0939 285.213 105.165 285.213 136.461 164.028 105.165 164.028 -609.088 GPRESSURE: 45004000 -89.7644 186.841 189.188 123.7 19.883 264.978 125.524 250.754 -528.896 PRESSAVG: 45004000 -35.19 -14.2315 19.6462 -14.2315 -35.8702 -32.3655 19.6462 -32.3655 0.877848 GPRESSAVG: 45004000 -34.8885 -16.1542 15.021 -15.474 -37.6795 -30.762 20.1218 -31.6469 -0.254959 TIMING: 45004000 CPU: 21526.2, 0.00850677/step Wall: 21526.2, 0.00850677/step, 11.8055 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45004000 1822.2399 10306.3236 6927.4505 78.8483 -67815.9310 -761.7796 0.0000 0.0000 22035.0504 -27407.7981 311.4365 -49442.8484 -27232.5420 309.3394 -176.5739 -199.5924 308949.3344 -23.3941 -24.2743 PRESSURE: 45004500 299.703 -489.227 158.899 -489.227 -47.9678 -173.091 158.899 -173.091 508.695 GPRESSURE: 45004500 227.704 -168.229 277.029 -394.85 12.5963 42.7638 35.7246 -251.848 522.621 PRESSAVG: 45004500 10.9375 -19.8032 115.257 -19.8032 -18.6246 43.6844 115.257 43.6844 5.10949 GPRESSAVG: 45004500 8.942 -17.2298 114.067 -19.3087 -17.9477 43.9405 116.654 43.7571 4.32055 TIMING: 45004500 CPU: 21530.4, 0.00852894/step Wall: 21530.4, 0.00852894/step, 11.8351 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45004500 1844.9943 10253.3525 6898.4221 69.3780 -67846.7521 -582.7830 0.0000 0.0000 21954.2739 -27409.1144 310.2949 -49363.3883 -27223.7309 309.7545 253.4767 254.3069 311163.2788 -0.8592 -1.5617 LDB: ============= START OF LOAD BALANCING ============== 21534.1 LDB: ============== END OF LOAD BALANCING =============== 21534.1 LDB: =============== DONE WITH MIGRATION ================ 21534.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21534.4 LDB: Largest compute 2882 load 0.044661 is 14.8% of average load 0.300750 LDB: Average compute 0.010259 is 3.4% of average load 0.300750 LDB: TIME 21534.4 LOAD: AVG 0.30075 MAX 0.329832 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21534.4 LOAD: AVG 0.30075 MAX 0.329832 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21534.4 LOAD: AVG 0.30075 MAX 0.316664 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21534.5 LDB: =============== DONE WITH MIGRATION ================ 21534.5 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 45005000 291.228 167.14 -5.70581 167.14 -531.089 -266.208 -5.70581 -266.208 -86.6647 GPRESSURE: 45005000 228.397 289.101 -10.4245 201.147 -425.709 -184.114 -61.9642 -113.391 -100.595 PRESSAVG: 45005000 40.5019 -58.7436 83.0487 -58.7436 -37.7859 -28.558 83.0487 -28.558 -15.4269 GPRESSAVG: 45005000 40.364 -59.1349 84.2274 -59.1267 -39.5167 -29.187 82.1059 -27.197 -15.6201 TIMING: 45005000 CPU: 21534.7, 0.00859039/step Wall: 21534.7, 0.00859039/step, 11.9192 hours remaining, 3874.847656 MB of memory 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 1900.2541 10350.5181 6873.8889 87.8819 -67802.7367 -737.0564 0.0000 0.0000 21988.5361 -27338.7140 310.7791 -49327.2501 -27170.0795 311.0636 -108.8419 -99.3025 309854.0762 -4.2370 -4.9242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45005000 PRESSURE: 45005500 433.697 132.98 -417.449 132.98 227.072 400.085 -417.449 400.085 483.042 GPRESSURE: 45005500 470.99 15.9257 -353.568 86.67 146.416 201.524 -369.589 314.002 557.308 PRESSAVG: 45005500 10.588 -17.7983 43.8798 -17.7983 49.5894 22.2538 43.8798 22.2538 28.1071 GPRESSAVG: 45005500 9.69761 -18.9317 42.72 -17.7049 47.8142 22.7055 47.0134 22.6518 29.5768 TIMING: 45005500 CPU: 21539, 0.00844225/step Wall: 21539, 0.00844225/step, 11.7125 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45005500 1836.2855 10344.8758 6859.9073 77.6619 -68032.7444 -525.9938 0.0000 0.0000 22045.2726 -27394.7351 311.5810 -49440.0078 -27231.4109 310.3770 381.2703 391.5711 310715.8106 29.4282 29.0295 PRESSURE: 45006000 -139.904 259.892 -335.594 259.892 -63.5647 -12.4611 -335.594 -12.4611 -331.1 GPRESSURE: 45006000 -208.813 297.077 -256.67 410.88 48.5233 -15.3946 -120.296 -199.407 -300.136 PRESSAVG: 45006000 11.6912 -9.26985 36.2356 -9.26985 21.9647 19.1261 36.2356 19.1261 -9.70739 GPRESSAVG: 45006000 14.2447 -8.56217 35.3723 -7.92052 21.037 18.1159 34.0194 17.6372 -9.88011 TIMING: 45006000 CPU: 21543.2, 0.00845414/step Wall: 21543.2, 0.00845414/step, 11.7278 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45006000 1863.4528 10240.9602 6876.6519 84.1600 -68016.9978 -556.4974 0.0000 0.0000 22105.3082 -27402.9621 312.4295 -49508.2703 -27224.8765 310.0271 -178.1894 -153.4750 310611.6161 7.9828 8.4672 LDB: ============= START OF LOAD BALANCING ============== 21547.7 LDB: ============== END OF LOAD BALANCING =============== 21547.7 LDB: =============== DONE WITH MIGRATION ================ 21547.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21548.1 LDB: Largest compute 145 load 0.043584 is 14.5% of average load 0.300755 LDB: Average compute 0.010298 is 3.4% of average load 0.300755 LDB: TIME 21548.1 LOAD: AVG 0.300755 MAX 0.336907 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21548.1 LOAD: AVG 0.300755 MAX 0.336907 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21548.1 LOAD: AVG 0.300755 MAX 0.316854 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21548.1 LDB: =============== DONE WITH MIGRATION ================ 21548.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45006500 87.9891 441.944 117.131 441.944 -80.5458 -563.375 117.131 -563.375 -71.2718 GPRESSURE: 45006500 110.74 309.196 193.273 359.985 -13.9983 -501.782 33.7958 -236.232 -104.868 PRESSAVG: 45006500 28.0317 19.0256 92.1472 19.0256 15.5999 33.3352 92.1472 33.3352 -6.74576 GPRESSAVG: 45006500 28.6464 17.3281 92.0205 18.7721 14.6729 33.1998 90.9807 35.0544 -6.81959 TIMING: 45006500 CPU: 21547.4, 0.00852656/step Wall: 21547.4, 0.00852656/step, 11.8271 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45006500 1848.7742 10385.3870 6884.1407 76.7231 -67884.8336 -685.0063 0.0000 0.0000 21808.6905 -27566.1244 308.2372 -49374.8150 -27399.4130 309.2849 -21.2762 -2.7088 309995.6676 12.2953 12.1666 PRESSURE: 45007000 261.449 71.6981 352.932 71.6981 -610.186 -194.372 352.932 -194.372 44.6681 GPRESSURE: 45007000 145.626 154.708 231.346 134.793 -465.041 -307.748 463.18 -227.295 143.517 PRESSAVG: 45007000 -11.8083 -8.5752 80.2137 -8.5752 11.4348 -24.6254 80.2137 -24.6254 30.9663 GPRESSAVG: 45007000 -10.3691 -7.0804 80.432 -10.9477 11.22 -22.7286 81.1605 -23.9401 30.6408 TIMING: 45007000 CPU: 21551.7, 0.00842561/step Wall: 21551.7, 0.00842561/step, 11.6859 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45007000 1839.4521 10379.2951 6826.0065 77.7674 -67701.7575 -830.6246 0.0000 0.0000 21966.8273 -27443.0337 310.4723 -49409.8610 -27270.7339 310.0429 -101.3564 -58.6326 310303.4037 10.1976 10.4972 PRESSURE: 45007500 88.6287 145.46 -284.065 145.46 491.205 -172.414 -284.065 -172.414 -399.436 GPRESSURE: 45007500 0.568614 150.094 -201.024 92.0896 588.532 -78.5437 -357.076 -97.3399 -358.285 PRESSAVG: 45007500 16.4805 -8.25837 18.9157 -8.25837 9.20205 45.3228 18.9157 45.3228 6.40739 GPRESSAVG: 45007500 16.39 -8.06638 19.709 -8.59513 9.48769 46.0768 17.6683 45.8659 6.69097 TIMING: 45007500 CPU: 21555.9, 0.00845598/step Wall: 21555.9, 0.00845598/step, 11.7268 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45007500 1807.4472 10348.1986 6851.1736 79.3182 -67813.1591 -718.2390 0.0000 0.0000 21904.1746 -27541.0859 309.5868 -49445.2606 -27367.2887 309.8779 60.1326 76.9385 309897.4050 10.6966 10.8562 LDB: ============= START OF LOAD BALANCING ============== 21561.2 LDB: ============== END OF LOAD BALANCING =============== 21561.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21561.2 LDB: ============= START OF LOAD BALANCING ============== 21561.6 LDB: Largest compute 2891 load 0.043765 is 14.6% of average load 0.300767 LDB: Average compute 0.010249 is 3.4% of average load 0.300767 LDB: TIME 21561.6 LOAD: AVG 0.300767 MAX 0.32657 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21561.6 LOAD: AVG 0.300767 MAX 0.32657 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21561.6 LOAD: AVG 0.300767 MAX 0.317131 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21561.6 LDB: =============== DONE WITH MIGRATION ================ 21561.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45008000 196.2 -100.033 -509.224 -100.033 -507.361 351.368 -509.224 351.368 286.331 GPRESSURE: 45008000 62.2326 -38.4518 -475.784 -60.48 -293.354 412.612 -376.965 272.209 252.265 PRESSAVG: 45008000 -15.1417 -41.6237 0.297118 -41.6237 39.0281 -3.07116 0.297118 -3.07116 -34.0355 GPRESSAVG: 45008000 -14.8938 -41.0366 -2.56785 -40.3617 38.4728 -1.93607 1.22809 -3.69999 -32.7684 TIMING: 45008000 CPU: 21560.1, 0.00848645/step Wall: 21560.1, 0.00848645/step, 11.7679 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45008000 1835.5669 10390.3628 6868.0253 90.3490 -67531.3378 -800.4788 0.0000 0.0000 22059.4317 -27088.0809 311.7811 -49147.5126 -26918.6228 310.3666 -8.2765 7.0478 309967.9340 -3.3830 -3.0631 PRESSURE: 45008500 695.834 -285.746 -69.228 -285.746 187.911 -94.2169 -69.228 -94.2169 -66.6832 GPRESSURE: 45008500 547.919 -127.107 25.8852 -16.1229 188.006 38.9522 -30.6074 -193.588 104.219 PRESSAVG: 45008500 52.3579 -85.8921 46.2896 -85.8921 -9.70208 39.2044 46.2896 39.2044 -14.6039 GPRESSAVG: 45008500 50.4722 -87.7025 44.7535 -85.1535 -9.55081 38.5472 43.8247 38.8315 -13.978 TIMING: 45008500 CPU: 21564.4, 0.00849292/step Wall: 21564.4, 0.00849292/step, 11.7757 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45008500 1926.3246 10295.5268 6865.5954 88.8698 -67948.3932 -682.9857 0.0000 0.0000 21956.8390 -27498.2233 310.3311 -49455.0622 -27323.9182 309.8766 272.3542 280.0477 309864.7876 9.3506 8.9811 PRESSURE: 45009000 -107.003 505.827 -336.013 505.827 245.056 23.0888 -336.013 23.0888 -93.2331 GPRESSURE: 45009000 5.56446 425.713 -402.251 509.469 120.732 -83.7709 -159.037 110.589 -30.1673 PRESSAVG: 45009000 8.95904 -13.4949 -8.0678 -13.4949 -46.0883 6.30506 -8.0678 6.30506 5.7085 GPRESSAVG: 45009000 9.42915 -15.0449 -7.87433 -14.7406 -48.6818 5.16282 -6.94661 6.91752 7.38315 TIMING: 45009000 CPU: 21568.6, 0.00847473/step Wall: 21568.6, 0.00847473/step, 11.7493 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45009000 1834.4120 10299.9251 6912.3462 85.9127 -67994.5469 -709.4003 0.0000 0.0000 21791.6911 -27779.6601 307.9970 -49571.3512 -27606.3945 308.2810 14.9399 32.0431 310893.7081 -10.4736 -10.6232 PRESSURE: 45009500 637.349 383.246 128.639 383.246 86.9761 71.0835 128.639 71.0835 178.105 GPRESSURE: 45009500 621.457 169.034 39.1364 377.786 50.432 178.998 125.295 72.0542 273.846 PRESSAVG: 45009500 -0.712574 -1.01177 59.4244 -1.01177 10.7151 13.0388 59.4244 13.0388 9.12688 GPRESSAVG: 45009500 -0.793728 -2.53448 59.9611 -0.789004 10.9736 12.8994 59.1732 11.4012 7.36256 TIMING: 45009500 CPU: 21572.8, 0.00844379/step Wall: 21572.8, 0.00844379/step, 11.7052 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45009500 1830.6718 10155.5762 6767.4011 80.7222 -67844.0966 -610.9988 0.0000 0.0000 21818.0166 -27802.7074 308.3690 -49620.7240 -27628.1102 307.0257 300.8102 315.2450 310006.6574 6.3765 5.8475 LDB: ============= START OF LOAD BALANCING ============== 21574.8 LDB: ============== END OF LOAD BALANCING =============== 21574.8 LDB: =============== DONE WITH MIGRATION ================ 21574.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21575.1 LDB: Largest compute 2891 load 0.042335 is 14.0% of average load 0.301436 LDB: Average compute 0.010262 is 3.4% of average load 0.301436 LDB: TIME 21575.2 LOAD: AVG 0.301436 MAX 0.33254 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21575.2 LOAD: AVG 0.301436 MAX 0.33254 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21575.2 LOAD: AVG 0.301436 MAX 0.317673 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21575.2 LDB: =============== DONE WITH MIGRATION ================ 21575.2 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 45010000 212.744 -83.8547 180.568 -83.8547 268.504 71.7126 180.568 71.7126 -54.0364 GPRESSURE: 45010000 182.203 -34.0972 175.62 -52.4315 343.878 136.006 332.987 14.4633 -51.2493 PRESSAVG: 45010000 56.06 3.46729 -8.06593 3.46729 -18.3218 28.0808 -8.06593 28.0808 -3.62659 GPRESSAVG: 45010000 57.6878 4.53086 -6.7715 3.37556 -20.8513 27.604 -10.0214 27.1883 -3.7069 TIMING: 45010000 CPU: 21577.1, 0.008605/step Wall: 21577.1, 0.008605/step, 11.9275 hours remaining, 3874.847656 MB of memory 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 1886.8774 10209.2215 6842.7487 77.7410 -67941.9393 -731.5556 0.0000 0.0000 21974.2215 -27682.6847 310.5768 -49656.9062 -27505.0126 308.2816 142.4040 158.2773 309516.4794 11.3706 11.0432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45010000 PRESSURE: 45010500 -72.4684 -384.477 -279.42 -384.477 -216.669 -105.848 -279.42 -105.848 89.0506 GPRESSURE: 45010500 -70.159 -310.535 -192.682 -113.34 -250.069 -85.033 -162.977 -96.1231 133.471 PRESSAVG: 45010500 103.557 -71.0704 19.1796 -71.0704 -72.5423 37.4239 19.1796 37.4239 -25.7293 GPRESSAVG: 45010500 104.505 -71.553 18.4446 -70.7932 -71.1335 37.9076 21.635 39.464 -25.8181 TIMING: 45010500 CPU: 21581.4, 0.00860838/step Wall: 21581.4, 0.00860838/step, 11.931 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45010500 1832.4366 10229.7959 6888.3834 71.8838 -67824.3674 -687.8771 0.0000 0.0000 22010.6338 -27479.1109 311.0914 -49489.7446 -27294.8273 308.6199 -66.6956 -62.2525 309689.1465 1.7619 2.5178 PRESSURE: 45011000 216.555 -75.7759 145.398 -75.7759 191.894 267.299 145.398 267.299 -270.085 GPRESSURE: 45011000 159.521 -136.175 24.5397 -124.794 134.236 239.248 -173.68 47.8282 -177.025 PRESSAVG: 45011000 71.2406 8.83157 -1.30636 8.83157 -70.6131 -52.3854 -1.30636 -52.3854 28.689 GPRESSAVG: 45011000 70.6792 9.35387 -0.763682 10.4419 -71.4574 -52.1124 1.14324 -50.4 28.0601 TIMING: 45011000 CPU: 21585.7, 0.00857645/step Wall: 21585.7, 0.00857645/step, 11.8855 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45011000 1881.9510 10214.6013 6801.8450 74.4709 -67650.3241 -688.8653 0.0000 0.0000 21674.1854 -27692.1356 306.3362 -49366.3210 -27520.8904 309.4111 46.1216 38.9105 310339.2431 9.7722 9.0940 LDB: ============= START OF LOAD BALANCING ============== 21588.6 LDB: ============== END OF LOAD BALANCING =============== 21588.6 LDB: =============== DONE WITH MIGRATION ================ 21588.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21588.9 LDB: Largest compute 2891 load 0.041990 is 14.0% of average load 0.300718 LDB: Average compute 0.010249 is 3.4% of average load 0.300718 LDB: TIME 21588.9 LOAD: AVG 0.300718 MAX 0.32739 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21588.9 LOAD: AVG 0.300718 MAX 0.32739 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21588.9 LOAD: AVG 0.300718 MAX 0.317217 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21588.9 LDB: =============== DONE WITH MIGRATION ================ 21588.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45011500 441.415 -86.8135 -213.544 -86.8135 -434.09 226.884 -213.544 226.884 -247.848 GPRESSURE: 45011500 384.479 -117.429 -178.914 -220.53 -554.979 141.833 -272.044 146.905 -107.154 PRESSAVG: 45011500 16.448 7.83256 36.1821 7.83256 -28.0363 59.2133 36.1821 59.2133 -16.4097 GPRESSAVG: 45011500 17.9366 7.33293 35.6835 6.41094 -27.8837 58.5512 37.8361 59.7719 -17.4438 TIMING: 45011500 CPU: 21590, 0.00850498/step Wall: 21590, 0.00850498/step, 11.7853 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45011500 1819.9560 10360.0995 6901.8015 80.2857 -67671.1723 -684.0251 0.0000 0.0000 21897.9033 -27295.1515 309.4981 -49193.0548 -27119.4368 308.6103 -80.1745 -92.5515 310556.7148 -9.3326 -9.1303 PRESSURE: 45012000 502.315 -240.71 -408.564 -240.71 412.152 55.0923 -408.564 55.0923 1155.54 GPRESSURE: 45012000 429.813 -269.24 -467.617 33.6915 574.41 -97.7326 -293.815 -52.1975 1132 PRESSAVG: 45012000 28.2952 -64.7853 24.1692 -64.7853 21.7213 55.7296 24.1692 55.7296 17.4127 GPRESSAVG: 45012000 28.9181 -66.8167 25.6673 -63.11 22.876 53.6904 23.5234 55.8309 15.7933 TIMING: 45012000 CPU: 21594.2, 0.00846627/step Wall: 21594.2, 0.00846627/step, 11.7305 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45012000 1818.1995 10378.5727 6876.0578 93.2289 -67977.5151 -502.7621 0.0000 0.0000 22166.6431 -27147.5752 313.2964 -49314.2183 -26974.7343 310.9884 690.0034 712.0758 309849.5805 22.4764 22.5292 PRESSURE: 45012500 -6.93383 -168.592 241.453 -168.592 83.246 -228.709 241.453 -228.709 284.37 GPRESSURE: 45012500 -42.9587 -130.9 176.289 -78.3144 126.294 -148.926 190.699 -542.564 325.191 PRESSAVG: 45012500 -65.7262 -26.4398 35.6233 -26.4398 18.6494 11.9655 35.6233 11.9655 -1.25782 GPRESSAVG: 45012500 -65.5593 -23.8601 34.2359 -28.8648 18.2258 12.2305 32.8213 11.0535 1.15811 TIMING: 45012500 CPU: 21598.4, 0.00845791/step Wall: 21598.4, 0.00845791/step, 11.7177 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45012500 1816.9226 10325.7154 6804.2736 84.1459 -67969.9603 -455.9886 0.0000 0.0000 22132.0868 -27262.8045 312.8080 -49394.8913 -27096.0600 310.2822 120.2273 136.1753 309503.0437 -16.1115 -15.3918 LDB: ============= START OF LOAD BALANCING ============== 21602.1 LDB: ============== END OF LOAD BALANCING =============== 21602.1 LDB: =============== DONE WITH MIGRATION ================ 21602.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21602.4 LDB: Largest compute 145 load 0.044144 is 14.7% of average load 0.300818 LDB: Average compute 0.010271 is 3.4% of average load 0.300818 LDB: TIME 21602.4 LOAD: AVG 0.300818 MAX 0.324269 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21602.4 LOAD: AVG 0.300818 MAX 0.324269 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21602.4 LOAD: AVG 0.300818 MAX 0.317035 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21602.5 LDB: =============== DONE WITH MIGRATION ================ 21602.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45013000 -32.7686 241.743 -16.5624 241.743 130.733 -42.9902 -16.5624 -42.9902 496.244 GPRESSURE: 45013000 -78.5523 250.563 -198.849 162.403 207.632 21.0416 60.3131 137.748 529.427 PRESSAVG: 45013000 -13.119 -21.5797 21.856 -21.5797 20.3485 2.74841 21.856 2.74841 10.5457 GPRESSAVG: 45013000 -13.3092 -24.2517 22.2243 -21.5002 19.6778 2.17447 21.9526 2.23934 10.087 TIMING: 45013000 CPU: 21602.7, 0.00847259/step Wall: 21602.7, 0.00847259/step, 11.7369 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45013000 1836.5711 10355.0584 6817.6082 69.4160 -67916.2737 -630.9953 0.0000 0.0000 22102.3228 -27366.2924 312.3873 -49468.6152 -27192.0569 310.4198 198.0696 219.5024 309482.9657 5.9251 5.4852 PRESSURE: 45013500 -482.467 132.838 119.784 132.838 161.17 -397.37 119.784 -397.37 328.638 GPRESSURE: 45013500 -391.767 187.304 86.7949 129.729 133.354 -564.528 19.4679 -448.065 307.602 PRESSAVG: 45013500 -2.29166 -22.9756 3.35109 -22.9756 52.9041 26.2106 3.35109 26.2106 8.0865 GPRESSAVG: 45013500 -2.58012 -21.8027 3.03584 -24.5421 52.9665 26.3361 4.76937 29.4272 7.41634 TIMING: 45013500 CPU: 21606.9, 0.00845077/step Wall: 21606.9, 0.00845077/step, 11.7055 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45013500 1904.7760 10353.6921 6850.2804 81.7276 -67820.5826 -408.8723 0.0000 0.0000 21853.5544 -27185.4242 308.8713 -49038.9786 -27013.7380 310.3649 2.4472 16.3966 311403.2099 19.5663 19.2676 PRESSURE: 45014000 -100.753 -316.508 -80.2653 -316.508 376.14 -381.839 -80.2653 -381.839 -123.426 GPRESSURE: 45014000 5.26474 -172.617 -30.0752 -155.5 150.256 -368.147 -22.5352 -214.561 40.056 PRESSAVG: 45014000 15.2014 -34.387 -22.2248 -34.387 21.2416 54.5136 -22.2248 54.5136 -4.62698 GPRESSAVG: 45014000 14.1754 -35.5276 -25.0777 -31.7602 19.6603 55.5452 -22.2419 52.0409 -3.68353 TIMING: 45014000 CPU: 21611.2, 0.0085042/step Wall: 21611.2, 0.0085042/step, 11.7783 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45014000 1876.5837 10409.0976 6904.3046 81.7774 -67707.6197 -655.5445 0.0000 0.0000 21707.2449 -27384.1559 306.8034 -49091.4008 -27218.7001 310.7960 50.6537 65.1923 311234.9179 10.6053 10.0507 LDB: ============= START OF LOAD BALANCING ============== 21615.7 LDB: ============== END OF LOAD BALANCING =============== 21615.7 LDB: =============== DONE WITH MIGRATION ================ 21615.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21616 LDB: Largest compute 140 load 0.044692 is 14.8% of average load 0.301010 LDB: Average compute 0.010237 is 3.4% of average load 0.301010 LDB: TIME 21616 LOAD: AVG 0.30101 MAX 0.319339 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21616 LOAD: AVG 0.30101 MAX 0.319339 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21616 LOAD: AVG 0.30101 MAX 0.317321 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21616 LDB: =============== DONE WITH MIGRATION ================ 21616 Info: useSync: 1 useProxySync: 0 PRESSURE: 45014500 -161.236 -146.302 120.005 -146.302 -442.822 -163.559 120.005 -163.559 -416.252 GPRESSURE: 45014500 -199.257 -199.276 42.7681 -160.274 -328.51 7.83653 175.771 25.3427 -441.951 PRESSAVG: 45014500 -38.4101 -8.88571 -7.39788 -8.88571 12.6951 -58.1089 -7.39788 -58.1089 -10.5135 GPRESSAVG: 45014500 -37.7326 -8.48839 -5.9072 -10.8148 14.5385 -58.752 -8.11069 -56.0109 -13.9628 TIMING: 45014500 CPU: 21615.4, 0.00848558/step Wall: 21615.4, 0.00848558/step, 11.7514 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45014500 1860.5896 10346.9338 6841.5904 72.4551 -67469.4006 -804.4901 0.0000 0.0000 21836.2160 -27316.1057 308.6263 -49152.3218 -27140.1533 309.4770 -340.1031 -323.2392 312126.9364 -12.0762 -12.3856 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: 45015000 -359.353 -133.973 295.129 -133.973 112.289 263.298 295.129 263.298 -4.12562 GPRESSURE: 45015000 -120.724 -191.917 67.3637 -111.827 86.265 504.32 358.172 249.61 -159.885 PRESSAVG: 45015000 53.1781 -15.0867 47.6048 -15.0867 -43.657 -40.2435 47.6048 -40.2435 -7.32298 GPRESSAVG: 45015000 52.9215 -13.7586 45.088 -16.4855 -43.1299 -41.1317 48.8336 -40.4234 -6.89471 TIMING: 45015000 CPU: 21619.6, 0.00847095/step Wall: 21619.6, 0.00847095/step, 11.7299 hours remaining, 3874.847656 MB of memory 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 1807.8578 10153.1406 6867.0275 63.7996 -67522.2226 -891.0524 0.0000 0.0000 22002.8711 -27518.5782 310.9817 -49521.4494 -27342.6669 308.9115 -83.7298 -64.7811 310932.5164 0.7327 0.9656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45015000 PRESSURE: 45015500 -36.424 50.3395 15.6809 50.3395 586.358 328.416 15.6809 328.416 75.2501 GPRESSURE: 45015500 28.86 -33.1984 -54.3407 140.681 542.725 371.892 129.911 257.276 71.1286 PRESSAVG: 45015500 77.1688 -65.681 -28.0329 -65.681 -46.0482 -1.33036 -28.0329 -1.33036 -4.82415 GPRESSAVG: 45015500 75.9888 -65.7253 -27.0845 -65.6285 -43.598 -1.63543 -26.266 -2.50033 -3.50522 TIMING: 45015500 CPU: 21623.9, 0.00852683/step Wall: 21623.9, 0.00852683/step, 11.8061 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45015500 1834.6156 10243.6893 6913.7264 85.7858 -67448.9611 -829.1004 0.0000 0.0000 21870.4234 -27329.8209 309.1097 -49200.2443 -27161.5915 308.9211 208.3948 214.2379 311408.3092 8.7655 9.6285 LDB: ============= START OF LOAD BALANCING ============== 21629.3 LDB: ============== END OF LOAD BALANCING =============== 21629.3 LDB: =============== DONE WITH MIGRATION ================ 21629.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21629.6 LDB: Largest compute 1532 load 0.045398 is 15.1% of average load 0.301178 LDB: Average compute 0.010252 is 3.4% of average load 0.301178 LDB: TIME 21629.6 LOAD: AVG 0.301178 MAX 0.324649 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21629.6 LOAD: AVG 0.301178 MAX 0.324649 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21629.6 LOAD: AVG 0.301178 MAX 0.31746 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21629.6 LDB: =============== DONE WITH MIGRATION ================ 21629.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45016000 198.009 382.679 -232.276 382.679 -190.638 345.547 -232.276 345.547 -453.973 GPRESSURE: 45016000 297.015 482.909 -385.287 165.198 -232.257 422.973 -109.248 421.603 -505.517 PRESSAVG: 45016000 54.8071 -24.0744 11.6596 -24.0744 -3.79382 -28.0103 11.6596 -28.0103 -19.6179 GPRESSAVG: 45016000 55.9215 -24.5922 12.1132 -24.0437 -5.01093 -29.7892 9.69163 -28.2485 -19.935 TIMING: 45016000 CPU: 21628.2, 0.00853607/step Wall: 21628.2, 0.00853607/step, 11.8177 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45016000 1868.0213 10273.6888 6826.1312 89.5287 -67813.5667 -684.2248 0.0000 0.0000 21903.6653 -27536.7562 309.5796 -49440.4214 -27364.6388 309.2391 -148.8674 -146.9193 310423.2632 10.4651 10.3252 PRESSURE: 45016500 560.368 76.582 -221.361 76.582 266.885 193.671 -221.361 193.671 369.531 GPRESSURE: 45016500 592.089 109.925 -423.38 -76.6309 396.462 350.942 -209.806 136.14 377.46 PRESSAVG: 45016500 -10.8948 19.1605 -16.1771 19.1605 -8.51922 57.4664 -16.1771 57.4664 6.41212 GPRESSAVG: 45016500 -11.1254 18.706 -15.2616 19.1199 -7.34111 57.2162 -16.654 56.7888 6.17111 TIMING: 45016500 CPU: 21632.4, 0.00842902/step Wall: 21632.4, 0.00842902/step, 11.6683 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45016500 1878.2962 10437.3500 6851.7933 72.8467 -67813.8508 -537.3693 0.0000 0.0000 21747.3015 -27363.6324 307.3696 -49110.9340 -27195.0192 308.4020 398.9281 455.3367 311115.3070 -4.3340 -4.0985 PRESSURE: 45017000 -129.244 -389.101 10.9952 -389.101 152.607 -274.429 10.9952 -274.429 68.5799 GPRESSURE: 45017000 74.4434 -213.853 -58.0186 -217.576 74.8339 -405.296 -91.2683 -248.744 -6.56032 PRESSAVG: 45017000 -28.1341 -36.1065 -47.7047 -36.1065 -0.271343 21.0517 -47.7047 21.0517 24.8674 GPRESSAVG: 45017000 -28.787 -37.1007 -46.1246 -35.1121 -0.220795 21.3581 -49.0036 22.0094 24.3991 TIMING: 45017000 CPU: 21636.6, 0.00845607/step Wall: 21636.6, 0.00845607/step, 11.7046 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45017000 1846.9481 10339.0878 6869.6754 83.5364 -67934.5554 -658.1692 0.0000 0.0000 21936.7867 -27516.6902 310.0477 -49453.4769 -27345.7096 308.8496 30.6479 47.5723 310601.1170 -1.1793 -1.5362 PRESSURE: 45017500 -371.132 -179.139 -240.716 -179.139 138.151 -60.4627 -240.716 -60.4627 -460.848 GPRESSURE: 45017500 -399.98 -256.381 -275.885 74.9664 151.192 -88.2927 -219.176 -15.2804 -428.018 PRESSAVG: 45017500 22.1109 -33.3837 -47.5779 -33.3837 21.2412 35.5035 -47.5779 35.5035 -18.2205 GPRESSAVG: 45017500 23.4627 -34.5385 -49.1633 -36.0789 20.65 34.4857 -46.2342 34.9213 -19.3051 TIMING: 45017500 CPU: 21640.8, 0.00843168/step Wall: 21640.8, 0.00843168/step, 11.6697 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45017500 1903.7465 10439.2627 6865.0974 84.1323 -68085.2661 -530.6169 0.0000 0.0000 21953.4070 -27370.2371 310.2826 -49323.6441 -27198.4432 310.2909 -231.2765 -225.6021 310458.7204 8.3772 8.2692 LDB: ============= START OF LOAD BALANCING ============== 21642.8 LDB: ============== END OF LOAD BALANCING =============== 21642.8 LDB: =============== DONE WITH MIGRATION ================ 21642.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21643.1 LDB: Largest compute 3236 load 0.043422 is 14.4% of average load 0.301096 LDB: Average compute 0.010241 is 3.4% of average load 0.301096 LDB: TIME 21643.1 LOAD: AVG 0.301096 MAX 0.322428 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21643.1 LOAD: AVG 0.301096 MAX 0.322428 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21643.1 LOAD: AVG 0.301096 MAX 0.317085 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21643.1 LDB: =============== DONE WITH MIGRATION ================ 21643.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45018000 256.257 -358.081 223.464 -358.081 -169.564 66.9849 223.464 66.9849 71.6762 GPRESSURE: 45018000 99.9825 -309.34 420.759 -180.531 -100.756 7.12219 315.498 262.115 166.122 PRESSAVG: 45018000 -37.5799 -21.3006 -11.4085 -21.3006 -24.8549 25.3326 -11.4085 25.3326 35.9094 GPRESSAVG: 45018000 -36.2647 -20.2185 -12.0148 -19.9568 -25.7087 25.2201 -10.4131 24.8253 36.744 TIMING: 45018000 CPU: 21645, 0.0084364/step Wall: 21645, 0.0084364/step, 11.675 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45018000 1909.3892 10436.4709 6859.7028 74.1652 -67812.3889 -760.2011 0.0000 0.0000 21918.7172 -27374.1448 309.7923 -49292.8620 -27200.3444 310.4244 52.7898 55.1161 310153.1985 -8.8418 -8.4098 PRESSURE: 45018500 -742.433 521.03 42.4147 521.03 234.985 268.791 42.4147 268.791 590.393 GPRESSURE: 45018500 -539.81 472.684 73.2313 438.017 73.335 370.949 -5.56046 114.701 606.027 PRESSAVG: 45018500 -4.64792 -32.0621 13.077 -32.0621 -30.5831 64.3376 13.077 64.3376 -21.5601 GPRESSAVG: 45018500 -6.04921 -35.9641 12.6245 -32.15 -29.7803 65.2593 12.7376 64.0047 -19.8445 TIMING: 45018500 CPU: 21649.3, 0.00844465/step Wall: 21649.3, 0.00844465/step, 11.6853 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45018500 1854.7006 10471.8394 6834.7972 81.3498 -67894.3521 -696.0379 0.0000 0.0000 21833.8852 -27513.8178 308.5933 -49347.7030 -27335.6086 309.6544 27.6484 46.5174 309698.6435 -18.9304 -18.5580 PRESSURE: 45019000 -312.254 24.4091 182.672 24.4091 -234.693 286.539 182.672 286.539 -13.4588 GPRESSURE: 45019000 -193.972 10.5101 33.8454 -112.574 -161.966 312.214 193.551 311.029 -107.919 PRESSAVG: 45019000 2.93713 -39.4333 -35.2892 -39.4333 -0.502274 -33.7278 -35.2892 -33.7278 7.53146 GPRESSAVG: 45019000 5.46933 -37.646 -36.0092 -37.8968 -2.13042 -33.0364 -34.418 -31.1669 6.99822 TIMING: 45019000 CPU: 21653.5, 0.00849748/step Wall: 21653.5, 0.00849748/step, 11.7572 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45019000 1942.1582 10234.9688 6853.0869 73.0870 -67754.4767 -590.4475 0.0000 0.0000 21957.8618 -27283.7616 310.3456 -49241.6233 -27114.1228 309.6933 -186.8018 -154.6190 310356.1997 3.3221 3.4457 LDB: ============= START OF LOAD BALANCING ============== 21656.3 LDB: ============== END OF LOAD BALANCING =============== 21656.3 LDB: =============== DONE WITH MIGRATION ================ 21656.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21656.7 LDB: Largest compute 3258 load 0.041924 is 14.0% of average load 0.300053 LDB: Average compute 0.010235 is 3.4% of average load 0.300053 LDB: TIME 21656.7 LOAD: AVG 0.300053 MAX 0.323863 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21656.7 LOAD: AVG 0.300053 MAX 0.323863 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21656.7 LOAD: AVG 0.300053 MAX 0.316036 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21656.7 LDB: =============== DONE WITH MIGRATION ================ 21656.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45019500 -587.257 68.0712 -247.232 68.0712 -357.924 -131.348 -247.232 -131.348 -700.036 GPRESSURE: 45019500 -650.442 57.8074 -94.9642 69.1026 -344.829 -201.158 -234.207 -153.514 -602.7 PRESSAVG: 45019500 -29.6557 -42.3972 14.4143 -42.3972 -19.4128 -13.3559 14.4143 -13.3559 29.3181 GPRESSAVG: 45019500 -28.6908 -42.4707 17.5708 -43.529 -17.1226 -13.0666 13.9785 -15.0041 28.2891 TIMING: 45019500 CPU: 21657.7, 0.00846642/step Wall: 21657.7, 0.00846642/step, 11.7131 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45019500 1878.1023 10375.4619 6894.5425 79.7776 -67730.3196 -773.4080 0.0000 0.0000 21815.0217 -27460.8217 308.3267 -49275.8433 -27289.4442 309.1795 -548.4056 -532.6569 310359.4785 -6.5835 -5.8414 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: 45020000 47.5443 2.92811 81.4487 2.92811 515.662 126 81.4487 126 554.724 GPRESSURE: 45020000 313.507 -35.9584 209.635 291.241 361.645 215.464 -141.29 92.13 512.589 PRESSAVG: 45020000 -25.9449 -29.0867 2.9527 -29.0867 21.232 -34.5278 2.9527 -34.5278 19.3417 GPRESSAVG: 45020000 -26.492 -27.0287 1.19823 -28.5691 21.6514 -33.5334 1.50251 -33.6994 18.6204 TIMING: 45020000 CPU: 21662, 0.00850773/step Wall: 21662, 0.00850773/step, 11.769 hours remaining, 3874.847656 MB of memory 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 1812.1054 10284.1608 6866.5297 82.2544 -67838.2991 -602.3687 0.0000 0.0000 22038.6993 -27356.9182 311.4881 -49395.6174 -27185.9226 309.2375 372.6434 395.9136 310751.4839 4.8763 4.5933 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45020000 PRESSURE: 45020500 71.0612 -17.2245 -14.9393 -17.2245 -183.556 -67.0176 -14.9393 -67.0176 95.633 GPRESSURE: 45020500 27.0743 76.7108 96.6257 -104.933 25.3865 3.19237 31.781 -257.47 55.2526 PRESSAVG: 45020500 -11.6073 -14.9076 18.9921 -14.9076 13.4062 -8.10474 18.9921 -8.10474 -3.88178 GPRESSAVG: 45020500 -11.2655 -15.5064 17.9141 -15.0823 12.3587 -8.06823 22.4022 -7.79746 -4.10555 TIMING: 45020500 CPU: 21666.2, 0.00848456/step Wall: 21666.2, 0.00848456/step, 11.7358 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45020500 1906.6072 10205.8550 6905.3289 94.5176 -67697.3488 -596.3323 0.0000 0.0000 21715.0309 -27466.3415 306.9135 -49181.3724 -27297.8180 309.3820 -5.6207 35.9045 310766.2382 -0.6943 -1.0041 LDB: ============= START OF LOAD BALANCING ============== 21669.9 LDB: ============== END OF LOAD BALANCING =============== 21669.9 LDB: =============== DONE WITH MIGRATION ================ 21669.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21670.2 LDB: Largest compute 2891 load 0.040828 is 13.6% of average load 0.299530 LDB: Average compute 0.010244 is 3.4% of average load 0.299530 LDB: TIME 21670.2 LOAD: AVG 0.29953 MAX 0.323006 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21670.2 LOAD: AVG 0.29953 MAX 0.323006 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21670.2 LOAD: AVG 0.29953 MAX 0.315307 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21670.2 LDB: =============== DONE WITH MIGRATION ================ 21670.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45021000 -213.062 246.311 7.34928 246.311 130.638 -43.3571 7.34928 -43.3571 -325.441 GPRESSURE: 45021000 -14.2136 236.084 133.226 166.022 8.52569 -27.5231 55.897 3.78129 -287.594 PRESSAVG: 45021000 -57.4301 -25.7313 -41.3602 -25.7313 18.3637 -10.1814 -41.3602 -10.1814 -21.0927 GPRESSAVG: 45021000 -55.6907 -23.4332 -40.5575 -26.3339 19.4693 -12.5691 -39.1736 -9.91577 -19.9235 TIMING: 45021000 CPU: 21670.4, 0.0084128/step Wall: 21670.4, 0.0084128/step, 11.6354 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45021000 1894.5217 10309.8597 6905.3297 80.0960 -67944.4838 -616.7908 0.0000 0.0000 22015.5081 -27355.9595 311.1603 -49371.4676 -27193.8973 310.3382 -135.9547 -97.7607 311295.5069 -20.0531 -18.7150 PRESSURE: 45021500 -344.499 37.2074 -103.579 37.2074 15.3427 -23.8797 -103.579 -23.8797 -81.3135 GPRESSURE: 45021500 -360.782 73.9924 -214.91 26.9703 128.633 -108.872 115.05 63.6485 -82.9501 PRESSAVG: 45021500 24.1308 28.1444 21.043 28.1444 -6.84737 -39.0995 21.043 -39.0995 -24.8804 GPRESSAVG: 45021500 22.4556 26.9743 20.5421 27.0991 -5.50529 -37.4001 20.3188 -40.0136 -25.681 TIMING: 45021500 CPU: 21674.7, 0.00849092/step Wall: 21674.7, 0.00849092/step, 11.7422 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45021500 1821.6945 10344.9019 6865.4517 91.3164 -68028.4272 -588.1467 0.0000 0.0000 22073.2388 -27419.9706 311.9763 -49493.2094 -27240.9578 309.4240 -136.8231 -105.0333 310546.8343 -2.5323 -2.9102 PRESSURE: 45022000 -219.367 -114.681 -156.33 -114.681 121.241 113.301 -156.33 113.301 369.018 GPRESSURE: 45022000 -96.4772 -43.1573 -63.7778 -166.084 37.4819 -17.0075 -49.5639 -6.98657 394.572 PRESSAVG: 45022000 -0.836572 21.1418 -31.7167 21.1418 25.5619 -17.0506 -31.7167 -17.0506 7.21853 GPRESSAVG: 45022000 -1.55631 20.0862 -35.0312 21.5036 27.4091 -18.2856 -30.8556 -17.0234 7.24694 TIMING: 45022000 CPU: 21678.9, 0.00843683/step Wall: 21678.9, 0.00843684/step, 11.6663 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45022000 1881.5708 10295.4754 6852.5491 87.1412 -67835.1784 -643.2238 0.0000 0.0000 21855.0318 -27506.6339 308.8922 -49361.6657 -27332.3381 309.7064 90.2974 111.8589 310942.4872 10.6480 11.0332 LDB: ============= START OF LOAD BALANCING ============== 21683.4 LDB: ============== END OF LOAD BALANCING =============== 21683.4 LDB: =============== DONE WITH MIGRATION ================ 21683.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21683.8 LDB: Largest compute 1458 load 0.042627 is 14.2% of average load 0.301149 LDB: Average compute 0.010284 is 3.4% of average load 0.301149 LDB: TIME 21683.8 LOAD: AVG 0.301149 MAX 0.329166 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21683.8 LOAD: AVG 0.301149 MAX 0.329166 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21683.8 LOAD: AVG 0.301149 MAX 0.317426 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21683.8 LDB: =============== DONE WITH MIGRATION ================ 21683.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45022500 46.5823 161.33 216.952 161.33 -186.017 225.903 216.952 225.903 -175.846 GPRESSURE: 45022500 134.717 112.569 82.817 347.731 -128.446 126.677 158.444 242.879 -272.674 PRESSAVG: 45022500 -24.0317 44.4898 -6.2153 44.4898 4.5188 3.34084 -6.2153 3.34084 -7.31821 GPRESSAVG: 45022500 -27.0114 46.9433 -5.78506 45.2035 7.10041 4.45524 -9.14972 1.2854 -6.79156 TIMING: 45022500 CPU: 21683.1, 0.00847182/step Wall: 21683.1, 0.00847182/step, 11.7135 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45022500 1882.1763 10275.2000 6890.5319 93.1845 -67578.0989 -632.9011 0.0000 0.0000 21811.4688 -27258.4384 308.2765 -49069.9072 -27085.6651 309.8735 -105.0935 -88.8011 311750.1830 -8.9437 -8.9009 PRESSURE: 45023000 174.473 -420.203 126.246 -420.203 327.73 306.98 126.246 306.98 464.804 GPRESSURE: 45023000 239.7 -402.647 80.2521 -263.037 203.02 328.245 27.0002 308.437 504.761 PRESSAVG: 45023000 19.5484 -10.2339 -51.0983 -10.2339 -35.898 48.6365 -51.0983 48.6365 -5.38215 GPRESSAVG: 45023000 22.3991 -11.9515 -50.9574 -11.3992 -38.9356 46.8976 -50.4989 48.8102 -5.28351 TIMING: 45023000 CPU: 21687.4, 0.00841067/step Wall: 21687.4, 0.00841067/step, 11.6278 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45023000 1846.2056 10284.9790 6910.6190 89.1755 -67854.5523 -611.6885 0.0000 0.0000 22043.8861 -27291.3756 311.5614 -49335.2617 -27117.4683 309.0769 322.3356 315.8270 310325.3649 -7.2439 -7.2733 PRESSURE: 45023500 355.035 63.2588 -13.1959 63.2588 -32.431 -134.297 -13.1959 -134.297 -216.288 GPRESSURE: 45023500 288.856 56.4394 -100.88 95.421 4.89271 -106.691 40.98 -219.941 -173.512 PRESSAVG: 45023500 10.0985 -7.88726 -13.0822 -7.88726 1.48849 13.1863 -13.0822 13.1863 25.8657 GPRESSAVG: 45023500 8.75072 -6.84163 -11.26 -9.25923 3.19114 14.7047 -13.8485 13.6124 26.0791 TIMING: 45023500 CPU: 21691.6, 0.0084683/step Wall: 21691.6, 0.0084683/step, 11.7062 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45023500 1867.1246 10345.2059 6881.4061 80.3556 -67858.2337 -597.9425 0.0000 0.0000 22011.0549 -27271.0293 311.0974 -49282.0841 -27102.4140 310.0533 35.4385 40.0791 310576.7864 12.4842 12.6737 LDB: ============= START OF LOAD BALANCING ============== 21696.9 LDB: ============== END OF LOAD BALANCING =============== 21696.9 LDB: =============== DONE WITH MIGRATION ================ 21696.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21697.3 LDB: Largest compute 3258 load 0.044710 is 14.9% of average load 0.300118 LDB: Average compute 0.010251 is 3.4% of average load 0.300118 LDB: TIME 21697.3 LOAD: AVG 0.300118 MAX 0.329712 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21697.3 LOAD: AVG 0.300118 MAX 0.329712 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21697.3 LOAD: AVG 0.300118 MAX 0.31606 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21697.3 LDB: =============== DONE WITH MIGRATION ================ 21697.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45024000 47.0991 158.721 -381.553 158.721 -313.044 232.606 -381.553 232.606 372.81 GPRESSURE: 45024000 190.363 54.2028 -305.802 80.1593 -269.097 219.522 -144.196 125.159 284.867 PRESSAVG: 45024000 35.2524 -14.5888 -30.6969 -14.5888 -15.0058 9.98999 -30.6969 9.98999 -9.31325 GPRESSAVG: 45024000 36.8957 -14.6941 -30.9532 -14.1067 -14.1566 9.89915 -30.123 11.1519 -10.5337 TIMING: 45024000 CPU: 21695.8, 0.00845658/step Wall: 21695.8, 0.00845659/step, 11.6889 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45024000 1812.5452 10421.6654 6889.1269 81.3482 -67574.6789 -776.7939 0.0000 0.0000 21913.1451 -27233.6421 309.7136 -49146.7872 -27057.0539 310.0477 35.6215 68.7111 311886.0695 3.6445 4.0685 PRESSURE: 45024500 -633.987 -197.404 -320.707 -197.404 204.977 -160.807 -320.707 -160.807 717.491 GPRESSURE: 45024500 -322.119 -244.152 -406.156 -10.0663 70.5213 -202.466 -313.458 -52.3273 570.411 PRESSAVG: 45024500 -15.4577 -25.3678 14.7674 -25.3678 -7.16054 -32.696 14.7674 -32.696 14.6976 GPRESSAVG: 45024500 -15.8729 -24.5215 17.7994 -24.4095 -6.05737 -33.7293 13.7441 -30.9719 14.0748 TIMING: 45024500 CPU: 21700, 0.0084598/step Wall: 21700, 0.0084598/step, 11.6921 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45024500 1893.6122 10319.9001 6847.5823 83.5969 -67749.9349 -753.5123 0.0000 0.0000 22119.0943 -27239.6614 312.6244 -49358.7557 -27064.6730 310.7468 96.1602 106.2713 311465.7072 -2.6402 -2.6185 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: 45025000 -589.523 -212.774 -164.979 -212.774 -26.2338 111.639 -164.979 111.639 766.726 GPRESSURE: 45025000 -445.309 -214.292 -72.3844 -183.298 -38.3649 -164.185 -408.473 117.968 715.296 PRESSAVG: 45025000 78.1477 25.4743 -12.0622 25.4743 -74.7213 -43.3178 -12.0622 -43.3178 -24.2117 GPRESSAVG: 45025000 78.9346 25.5264 -12.8244 24.0681 -76.095 -42.4161 -11.4705 -46.3892 -24.2694 TIMING: 45025000 CPU: 21704.3, 0.00846859/step Wall: 21704.3, 0.00846859/step, 11.7031 hours remaining, 3874.847656 MB of memory 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 1873.7717 10342.4491 6902.9962 88.0006 -67670.6390 -733.3206 0.0000 0.0000 21870.5425 -27326.1995 309.1114 -49196.7420 -27152.9707 310.5562 50.3232 77.2075 310142.1461 -6.9285 -7.1433 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45025000 PRESSURE: 45025500 528.76 80.161 543.005 80.161 564.559 4.78374 543.005 4.78374 -125.74 GPRESSURE: 45025500 493.197 -70.5887 510.73 0.907746 581.303 47.7933 429.378 -180.551 -64.8533 PRESSAVG: 45025500 -23.2512 26.567 21.5914 26.567 -25.2875 -9.6564 21.5914 -9.6564 16.9418 GPRESSAVG: 45025500 -24.6464 27.1944 18.4979 28.4915 -24.859 -9.26318 23.4453 -10.5074 18.1464 TIMING: 45025500 CPU: 21708.5, 0.00844244/step Wall: 21708.5, 0.00844244/step, 11.6658 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45025500 1846.6171 10398.7488 6864.5561 84.5739 -67785.7574 -603.7735 0.0000 0.0000 21912.9119 -27282.1231 309.7103 -49195.0350 -27099.9821 309.7547 322.5262 336.5487 309808.8178 -10.5323 -10.4530 LDB: ============= START OF LOAD BALANCING ============== 21710.5 LDB: ============== END OF LOAD BALANCING =============== 21710.5 LDB: =============== DONE WITH MIGRATION ================ 21710.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21710.8 LDB: Largest compute 3259 load 0.041537 is 13.8% of average load 0.301070 LDB: Average compute 0.010252 is 3.4% of average load 0.301070 LDB: TIME 21710.8 LOAD: AVG 0.30107 MAX 0.319338 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21710.8 LOAD: AVG 0.30107 MAX 0.319338 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21710.8 LOAD: AVG 0.30107 MAX 0.317298 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21710.8 LDB: =============== DONE WITH MIGRATION ================ 21710.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45026000 -195.9 149.367 -174.324 149.367 151.307 51.1346 -174.324 51.1346 252.34 GPRESSURE: 45026000 -199.255 109.273 -149.576 -23.9915 188.316 94.5424 -252.851 -60.8485 266.17 PRESSAVG: 45026000 23.1718 23.0491 62.3159 23.0491 -31.3507 37.8178 62.3159 37.8178 -6.61589 GPRESSAVG: 45026000 23.4511 22.452 61.0407 22.4558 -31.8235 36.6741 62.0533 36.5196 -7.49692 TIMING: 45026000 CPU: 21712.8, 0.00854947/step Wall: 21712.8, 0.00854947/step, 11.8125 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45026000 1853.3650 10413.9484 6893.8007 89.2490 -67908.9729 -616.9168 0.0000 0.0000 22041.5158 -27234.0106 311.5279 -49275.5265 -27055.9801 310.4611 69.2490 85.0767 310308.8898 -4.9316 -5.2898 PRESSURE: 45026500 -158.999 79.822 69.9797 79.822 -292.409 74.4988 69.9797 74.4988 187.997 GPRESSURE: 45026500 -245.229 66.7199 102.6 -29.5997 -179.783 59.1458 63.027 177.182 255.956 PRESSAVG: 45026500 -52.8245 46.0141 76.8074 46.0141 7.17249 3.99813 76.8074 3.99813 -11.7854 GPRESSAVG: 45026500 -52.4104 47.3269 76.3544 47.5174 5.45615 1.87524 76.2141 4.88959 -11.4502 TIMING: 45026500 CPU: 21717.1, 0.0085625/step Wall: 21717.1, 0.0085625/step, 11.8293 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45026500 1884.2449 10325.9167 6915.0705 88.5169 -67897.9054 -693.0231 0.0000 0.0000 22200.2619 -27176.9175 313.7716 -49377.1795 -27002.2979 311.0126 -87.8036 -56.3518 311418.5225 -19.1458 -19.4681 PRESSURE: 45027000 181.618 32.6579 -367.98 32.6579 558.739 -203.838 -367.98 -203.838 -336.719 GPRESSURE: 45027000 225.08 -73.668 -305.4 -3.13355 611.95 -81.7513 -54.8492 -362.693 -318.535 PRESSAVG: 45027000 -17.1943 37.0197 14.885 37.0197 -57.0327 -31.9026 14.885 -31.9026 -4.41351 GPRESSAVG: 45027000 -17.2053 37.0807 16.435 34.1892 -57.8401 -31.2275 17.246 -33.4924 -2.53221 TIMING: 45027000 CPU: 21721.3, 0.00851809/step Wall: 21721.3, 0.00851809/step, 11.7668 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45027000 1874.7679 10380.1701 6846.7969 69.5743 -67999.9236 -512.1113 0.0000 0.0000 22048.7123 -27292.0134 311.6296 -49340.7256 -27124.7427 310.4180 134.5459 172.8317 310292.8671 -26.2135 -25.8592 LDB: ============= START OF LOAD BALANCING ============== 21724.1 LDB: ============== END OF LOAD BALANCING =============== 21724.1 LDB: =============== DONE WITH MIGRATION ================ 21724.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21724.5 LDB: Largest compute 2942 load 0.042494 is 14.1% of average load 0.300480 LDB: Average compute 0.010249 is 3.4% of average load 0.300480 LDB: TIME 21724.5 LOAD: AVG 0.30048 MAX 0.322799 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21724.5 LOAD: AVG 0.30048 MAX 0.322799 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21724.5 LOAD: AVG 0.30048 MAX 0.316749 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21724.5 LDB: =============== DONE WITH MIGRATION ================ 21724.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45027500 -104.267 -220.277 -15.6514 -220.277 -231.476 -154.936 -15.6514 -154.936 213.372 GPRESSURE: 45027500 -74.1234 -282.034 -100.116 -314.967 -190.604 -184.481 -293.409 -86.5054 99.3565 PRESSAVG: 45027500 13.0541 -12.7453 55.3665 -12.7453 8.12652 -42.5827 55.3665 -42.5827 4.44618 GPRESSAVG: 45027500 13.9273 -11.8535 50.9014 -13.0459 8.54966 -43.4999 51.6186 -40.9719 2.23739 TIMING: 45027500 CPU: 21725.6, 0.00850232/step Wall: 21725.6, 0.00850232/step, 11.7438 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45027500 1876.3748 10301.5788 6838.1704 98.3172 -67744.2735 -659.4020 0.0000 0.0000 21948.9268 -27340.3075 310.2193 -49289.2343 -27175.7393 310.7766 -40.7900 -55.1238 311425.8932 8.5423 8.2381 PRESSURE: 45028000 -357.023 292.161 -10.7752 292.161 170.345 -103.537 -10.7752 -103.537 -111.573 GPRESSURE: 45028000 -228.088 340.682 -35.8866 276.881 114.815 -138.121 -1.05568 -48.559 -98.3749 PRESSAVG: 45028000 -65.02 -18.018 20.4151 -18.018 37.9015 -40.6462 20.4151 -40.6462 -1.88877 GPRESSAVG: 45028000 -67.8085 -17.5456 19.8824 -18.933 36.4419 -40.4498 22.6214 -42.3541 -0.263158 TIMING: 45028000 CPU: 21729.8, 0.00850818/step Wall: 21729.8, 0.00850818/step, 11.7507 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45028000 1829.7425 10234.7961 6869.5741 82.3073 -67930.9250 -518.9547 0.0000 0.0000 22011.7147 -27421.7451 311.1067 -49433.4598 -27248.8694 309.1883 -99.4172 -70.5493 310988.9968 -9.6691 -10.5433 PRESSURE: 45028500 470.978 320.972 330.874 320.972 351.039 72.4786 330.874 72.4786 311.491 GPRESSURE: 45028500 476.395 20.3158 522.065 229.453 427.752 -111.447 401.43 110.07 258.488 PRESSAVG: 45028500 -39.298 -24.4515 16.4923 -24.4515 -0.774181 -31.2513 16.4923 -31.2513 20.7592 GPRESSAVG: 45028500 -37.5373 -25.9967 15.7188 -25.0125 -0.0426127 -32.0642 13.796 -30.6024 18.8166 TIMING: 45028500 CPU: 21734.1, 0.00848674/step Wall: 21734.1, 0.00848674/step, 11.7199 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45028500 1841.9522 10329.2250 6895.3193 86.0075 -67850.8578 -516.6279 0.0000 0.0000 21835.5457 -27379.4360 308.6168 -49214.9817 -27211.8855 309.8598 377.8360 387.5452 310443.2048 -6.4376 -6.2544 LDB: ============= START OF LOAD BALANCING ============== 21737.7 LDB: ============== END OF LOAD BALANCING =============== 21737.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21737.7 LDB: ============= START OF LOAD BALANCING ============== 21738.1 LDB: Largest compute 388 load 0.041311 is 13.8% of average load 0.299833 LDB: Average compute 0.010273 is 3.4% of average load 0.299833 LDB: TIME 21738.1 LOAD: AVG 0.299833 MAX 0.327518 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21738.1 LOAD: AVG 0.299833 MAX 0.327518 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21738.1 LOAD: AVG 0.299833 MAX 0.316115 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21738.1 LDB: =============== DONE WITH MIGRATION ================ 21738.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45029000 -109.05 -233.131 14.3237 -233.131 -425.033 419.448 14.3237 419.448 -184.356 GPRESSURE: 45029000 -63.6929 -258.684 47.3913 -231.481 -530.047 356.296 228.529 446.007 -27.6804 PRESSAVG: 45029000 0.490336 -8.3291 -23.8473 -8.3291 -41.2656 -31.1526 -23.8473 -31.1526 -31.5361 GPRESSAVG: 45029000 -1.64746 -7.4523 -22.9023 -10.0589 -40.4318 -32.6694 -22.5677 -29.3166 -30.21 TIMING: 45029000 CPU: 21738.3, 0.00848237/step Wall: 21738.3, 0.00848238/step, 11.7127 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45029000 1896.2143 10423.4930 6827.5926 81.5395 -67672.9010 -615.5811 0.0000 0.0000 21824.9717 -27234.6711 308.4673 -49059.6428 -27065.6296 309.8254 -239.4795 -207.1400 311044.4259 -24.1038 -24.0964 PRESSURE: 45029500 365.759 68.3519 218.497 68.3519 -40.4189 277.964 218.497 277.964 -219.639 GPRESSURE: 45029500 261.912 143.832 194.073 -39.7417 112.333 359.999 386.276 36.8127 -258.578 PRESSAVG: 45029500 100.6 -36.1011 -12.4815 -36.1011 -88.0356 -37.7271 -12.4815 -37.7271 9.76736 GPRESSAVG: 45029500 99.2191 -36.0643 -12.9119 -36.4761 -86.8801 -34.368 -11.519 -39.063 10.331 TIMING: 45029500 CPU: 21742.5, 0.00845058/step Wall: 21742.5, 0.00845058/step, 11.6677 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45029500 1876.3724 10455.0997 6910.3693 89.3327 -67722.6499 -760.9827 0.0000 0.0000 21882.1692 -27270.2893 309.2758 -49152.4585 -27103.5270 310.7037 35.2337 38.5561 309286.5654 7.4439 7.5566 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: 45030000 6.68741 -166.042 105.236 -166.042 -514.381 -541.534 105.236 -541.534 313.686 GPRESSURE: 45030000 -135.635 -185.372 129.709 -98.9361 -397.269 -515.978 18.4245 -622.604 366.853 PRESSAVG: 45030000 61.4373 -15.2628 -11.4164 -15.2628 -19.7275 -5.63413 -11.4164 -5.63413 -8.55403 GPRESSAVG: 45030000 60.9407 -16.4641 -10.4838 -12.7356 -19.703 -4.6022 -11.1603 -4.76349 -8.77686 TIMING: 45030000 CPU: 21746.8, 0.0085602/step Wall: 21746.8, 0.0085602/step, 11.8178 hours remaining, 3874.847656 MB of memory 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 1841.9173 10358.2749 6891.3058 89.9508 -67763.1452 -670.9433 0.0000 0.0000 21936.6885 -27315.9512 310.0463 -49252.6397 -27146.0029 309.7089 -64.6692 -55.3503 310202.6201 11.0519 10.8203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45030000 LDB: ============= START OF LOAD BALANCING ============== 21751.3 LDB: ============== END OF LOAD BALANCING =============== 21751.3 LDB: =============== DONE WITH MIGRATION ================ 21751.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21751.7 LDB: Largest compute 1194 load 0.043095 is 14.3% of average load 0.300810 LDB: Average compute 0.010255 is 3.4% of average load 0.300810 LDB: TIME 21751.7 LOAD: AVG 0.30081 MAX 0.322808 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21751.7 LOAD: AVG 0.30081 MAX 0.322808 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21751.7 LOAD: AVG 0.30081 MAX 0.317189 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21751.7 LDB: =============== DONE WITH MIGRATION ================ 21751.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45030500 123.225 -181.436 -58.2989 -181.436 -255.816 -19.181 -58.2989 -19.181 33.4672 GPRESSURE: 45030500 148.686 -175.667 -124.809 -124.025 -240.831 -84.6968 -70.146 108.892 10.9148 PRESSAVG: 45030500 39.9294 16.3381 -33.5214 16.3381 5.99786 -39.4386 -33.5214 -39.4386 5.00453 GPRESSAVG: 45030500 41.0571 16.8987 -32.963 15.9623 2.07675 -41.3418 -34.9803 -37.5099 3.35303 TIMING: 45030500 CPU: 21751.1, 0.00850059/step Wall: 21751.1, 0.00850059/step, 11.7344 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45030500 1835.5162 10368.8415 6894.8770 91.2315 -67742.6137 -689.2180 0.0000 0.0000 21841.4662 -27399.8992 308.7005 -49241.3655 -27230.1642 309.5528 -33.0413 -27.0767 309495.1145 16.9772 15.4956 PRESSURE: 45031000 261.18 -109.474 55.0309 -109.474 -327.875 -208.293 55.0309 -208.293 -382.732 GPRESSURE: 45031000 330.418 -58.7091 82.0745 144.876 -418.983 -269.694 2.5419 -175.164 -353.041 PRESSAVG: 45031000 68.448 -33.1588 -3.88422 -33.1588 -30.32 20.3477 -3.88422 20.3477 -3.0604 GPRESSAVG: 45031000 67.6533 -34.1596 -4.85486 -31.9564 -30.5952 18.4032 -2.80819 21.8211 -3.84248 TIMING: 45031000 CPU: 21755.3, 0.00846197/step Wall: 21755.3, 0.00846197/step, 11.6799 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45031000 1828.7528 10374.6197 6834.8020 88.6884 -67628.7026 -637.2271 0.0000 0.0000 21745.7105 -27393.3562 307.3471 -49139.0667 -27234.9019 309.8164 -149.8092 -147.2018 310830.7306 11.6892 11.0719 PRESSURE: 45031500 405.414 -404.355 -165.613 -404.355 374.936 -108.777 -165.613 -108.777 283.254 GPRESSURE: 45031500 496.294 -570.255 -141.509 -329.845 349.954 -130.438 -88.8939 -421.693 269.419 PRESSAVG: 45031500 79.6213 39.6976 -21.3717 39.6976 -119.734 -5.81113 -21.3717 -5.81113 -10.743 GPRESSAVG: 45031500 77.9907 40.0399 -23.6184 37.4841 -118.431 -4.89478 -23.2859 -7.45318 -10.6482 TIMING: 45031500 CPU: 21759.6, 0.0085168/step Wall: 21759.6, 0.0085168/step, 11.7544 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45031500 1902.5476 10233.3128 6859.0302 71.4452 -67961.9915 -584.4729 0.0000 0.0000 21861.7185 -27618.4102 308.9867 -49480.1286 -27452.8214 308.6532 354.5347 371.8888 310430.7189 -16.9518 -17.0294 LDB: ============= START OF LOAD BALANCING ============== 21764.9 LDB: ============== END OF LOAD BALANCING =============== 21764.9 LDB: =============== DONE WITH MIGRATION ================ 21764.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21765.2 LDB: Largest compute 3236 load 0.041539 is 13.8% of average load 0.300089 LDB: Average compute 0.010228 is 3.4% of average load 0.300089 LDB: TIME 21765.2 LOAD: AVG 0.300089 MAX 0.321964 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21765.2 LOAD: AVG 0.300089 MAX 0.321964 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21765.2 LOAD: AVG 0.300089 MAX 0.316336 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21765.2 LDB: =============== DONE WITH MIGRATION ================ 21765.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45032000 78.535 -164.954 -25.4492 -164.954 14.6471 -73.2135 -25.4492 -73.2135 21.2681 GPRESSURE: 45032000 56.0847 -251.743 80.6756 -97.9844 61.1894 -136.859 107.169 -17.3024 18.6607 PRESSAVG: 45032000 31.5993 14.6761 3.85162 14.6761 9.34141 -64.5517 3.85162 -64.5517 -25.849 GPRESSAVG: 45032000 31.4476 14.3511 4.5853 17.856 10.0975 -65.6705 4.02438 -63.9994 -26.9181 TIMING: 45032000 CPU: 21763.8, 0.00846719/step Wall: 21763.8, 0.00846719/step, 11.6847 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45032000 1925.5305 10412.7149 6842.3733 92.2323 -67987.9783 -543.7754 0.0000 0.0000 21928.2029 -27330.6999 309.9264 -49258.9028 -27156.2833 309.0994 38.1501 45.3116 310099.7698 5.0306 4.8757 PRESSURE: 45032500 121.322 -117.588 241.489 -117.588 -430.598 -22.4143 241.489 -22.4143 307.854 GPRESSURE: 45032500 -3.25385 -96.6378 255.708 -41.5266 -293.29 -55.6334 159.406 70.974 357.393 PRESSAVG: 45032500 24.3273 -21.1572 -2.99134 -21.1572 -5.4833 64.989 -2.99134 64.989 35.2098 GPRESSAVG: 45032500 21.2517 -20.145 -3.38339 -23.478 -4.60123 66.9269 -3.87513 64.5771 36.2457 TIMING: 45032500 CPU: 21768, 0.00839829/step Wall: 21768, 0.00839829/step, 11.5885 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45032500 1886.5196 10263.8992 6888.4526 95.8757 -68014.4512 -474.3508 0.0000 0.0000 21910.8003 -27443.2546 309.6804 -49354.0549 -27263.9218 310.6702 -0.4740 20.2830 309874.6080 18.0179 17.6320 PRESSURE: 45033000 472.47 116.965 12.3352 116.965 -38.5006 -188.354 12.3352 -188.354 -129.719 GPRESSURE: 45033000 713.335 -13.861 -0.870565 249.995 -179.547 -144.633 13.8131 -262.774 -149.312 PRESSAVG: 45033000 47.0974 13.4794 -0.583203 13.4794 -55.6013 2.01944 -0.583203 2.01944 18.6473 GPRESSAVG: 45033000 47.1523 13.387 -3.50191 12.8541 -55.0404 -0.0734923 -0.424802 2.44308 20.0733 TIMING: 45033000 CPU: 21772.2, 0.00848466/step Wall: 21772.2, 0.00848466/step, 11.7065 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45033000 1856.3101 10367.4908 6844.4120 78.1867 -67643.2515 -697.6364 0.0000 0.0000 21841.8201 -27352.6684 308.7055 -49194.4884 -27189.1016 309.1680 101.4169 128.1586 310942.0073 3.3811 4.0617 PRESSURE: 45033500 -499.478 48.4134 -326.468 48.4134 -310.65 -422.031 -326.468 -422.031 10.5073 GPRESSURE: 45033500 -511.547 -42.1122 -330.994 -7.36445 -204.278 -450.95 -109.513 -334.984 -59.7164 PRESSAVG: 45033500 34.9024 -27.9845 -15.1389 -27.9845 -54.2929 -41.2242 -15.1389 -41.2242 12.5265 GPRESSAVG: 45033500 37.0541 -27.9623 -15.4113 -26.4046 -53.8104 -42.4362 -13.1214 -41.7335 12.0269 TIMING: 45033500 CPU: 21776.4, 0.00841947/step Wall: 21776.4, 0.00841947/step, 11.6154 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45033500 1844.6298 10284.4643 6886.7810 90.7615 -67697.0526 -700.1417 0.0000 0.0000 22023.6652 -27266.8925 311.2756 -49290.5577 -27095.1359 309.4058 -266.5403 -258.5139 311531.6638 -2.2880 -1.5765 LDB: ============= START OF LOAD BALANCING ============== 21778.4 LDB: ============== END OF LOAD BALANCING =============== 21778.4 LDB: =============== DONE WITH MIGRATION ================ 21778.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21778.7 LDB: Largest compute 98 load 0.041594 is 13.8% of average load 0.300567 LDB: Average compute 0.010249 is 3.4% of average load 0.300567 LDB: TIME 21778.7 LOAD: AVG 0.300567 MAX 0.325291 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21778.7 LOAD: AVG 0.300567 MAX 0.325291 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21778.8 LOAD: AVG 0.300567 MAX 0.317015 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21778.8 LDB: =============== DONE WITH MIGRATION ================ 21778.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45034000 -295.397 297.22 60.4932 297.22 -419.533 -188.898 60.4932 -188.898 -65.3193 GPRESSURE: 45034000 -175.765 278.939 159.543 243.35 -411.015 -119.531 83.2251 -119.348 -118.117 PRESSAVG: 45034000 -9.24002 -46.4266 -21.4194 -46.4266 -66.1288 -39.3717 -21.4194 -39.3717 10.2301 GPRESSAVG: 45034000 -9.57124 -44.9272 -20.345 -43.7473 -65.1319 -38.9409 -23.1091 -38.9781 11.6943 TIMING: 45034000 CPU: 21780.7, 0.0084567/step Wall: 21780.7, 0.0084567/step, 11.6656 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45034000 1879.1050 10322.8724 6806.4591 91.0880 -67712.9862 -672.2170 0.0000 0.0000 22176.3293 -27109.3493 313.4333 -49285.6786 -26938.3321 310.9007 -260.0829 -234.9658 311932.8333 -21.7129 -21.0029 PRESSURE: 45034500 296.573 58.7683 144.967 58.7683 269.983 -551.856 144.967 -551.856 -20.3058 GPRESSURE: 45034500 271.391 103.573 174.95 57.4952 284.092 -643.716 147.695 -223.103 24.3161 PRESSAVG: 45034500 20.6191 -1.26996 -31.2527 -1.26996 -67.4271 -37.5308 -31.2527 -37.5308 -3.70489 GPRESSAVG: 45034500 19.5576 1.30577 -31.6705 -4.54886 -67.7547 -37.8658 -32.2135 -38.8137 -3.31598 TIMING: 45034500 CPU: 21784.9, 0.00838705/step Wall: 21784.9, 0.00838705/step, 11.5683 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45034500 1843.1577 10344.2081 6846.5788 82.6145 -67978.4265 -476.9759 0.0000 0.0000 21872.9966 -27465.8466 309.1461 -49338.8432 -27298.0997 310.0639 182.0836 193.2666 311448.6610 -16.8376 -17.1710 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: 45035000 587.232 -216.776 278.082 -216.776 53.4174 -136.617 278.082 -136.617 1.73349 GPRESSURE: 45035000 594.192 -108.135 115.297 -144.596 46.0796 -59.1751 64.4326 -71.448 85.2403 PRESSAVG: 45035000 73.2574 8.87646 -28.23 8.87646 -21.242 -26.4297 -28.23 -26.4297 -2.7353 GPRESSAVG: 45035000 70.5506 8.45623 -28.0376 9.34819 -21.7759 -26.6561 -29.6889 -25.494 -1.8873 TIMING: 45035000 CPU: 21789.1, 0.00850424/step Wall: 21789.1, 0.00850424/step, 11.7288 hours remaining, 3874.847656 MB of memory 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 1849.3945 10273.7722 6869.3873 90.6318 -67767.9900 -576.9189 0.0000 0.0000 22043.7130 -27218.0101 311.5590 -49261.7231 -27037.0416 309.2535 214.1275 241.8371 311099.9864 16.4267 15.6291 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45035000 LDB: ============= START OF LOAD BALANCING ============== 21791.9 LDB: ============== END OF LOAD BALANCING =============== 21791.9 LDB: =============== DONE WITH MIGRATION ================ 21791.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21792.3 LDB: Largest compute 2961 load 0.041597 is 13.9% of average load 0.299911 LDB: Average compute 0.010238 is 3.4% of average load 0.299911 LDB: TIME 21792.3 LOAD: AVG 0.299911 MAX 0.324994 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21792.3 LOAD: AVG 0.299911 MAX 0.324994 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21792.3 LOAD: AVG 0.299911 MAX 0.316249 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21792.3 LDB: =============== DONE WITH MIGRATION ================ 21792.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45035500 -235.126 -346.064 -136.908 -346.064 28.8493 90.6926 -136.908 90.6926 -329.698 GPRESSURE: 45035500 -176.098 -264.392 -195.44 -293.492 -23.8857 -65.306 -1.04886 94.7034 -261.663 PRESSAVG: 45035500 1.58561 -12.2648 39.0139 -12.2648 -39.9054 -11.1726 39.0139 -11.1726 -0.8685 GPRESSAVG: 45035500 2.58455 -12.036 39.0522 -11.4094 -40.7956 -10.5632 40.5009 -12.0112 -1.3863 TIMING: 45035500 CPU: 21793.4, 0.00852275/step Wall: 21793.4, 0.00852275/step, 11.7531 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45035500 1843.4843 10277.9897 6820.5434 90.0487 -67617.4711 -540.0036 0.0000 0.0000 21951.5149 -27173.8937 310.2559 -49125.4086 -27001.7270 310.6250 -178.6584 -153.8822 312162.2890 -13.0627 -13.1991 PRESSURE: 45036000 -412.627 -541.833 -195.81 -541.833 -168.564 -86.6192 -195.81 -86.6192 -72.1663 GPRESSURE: 45036000 -240.478 -445.643 37.514 -283.223 -351.523 -62.0079 -260.594 -148.82 -27.9617 PRESSAVG: 45036000 43.5475 -8.90902 -54.6517 -8.90901 -69.126 -13.5357 -54.6517 -13.5357 -11.4438 GPRESSAVG: 45036000 42.6686 -5.87682 -56.738 -8.45475 -66.5559 -14.0419 -54.3163 -13.1055 -12.0405 TIMING: 45036000 CPU: 21797.6, 0.00851066/step Wall: 21797.6, 0.00851066/step, 11.7353 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45036000 1841.3784 10411.7062 6841.2407 95.8066 -67759.5241 -577.7083 0.0000 0.0000 22062.7161 -27084.3844 311.8275 -49147.1005 -26905.4244 310.0305 -217.7858 -206.6542 311948.7372 -12.3407 -11.9759 PRESSURE: 45036500 3.85839 264.687 17.7259 264.687 -1.55764 -403.607 17.7259 -403.607 -53.2256 GPRESSURE: 45036500 24.2732 159.682 157.658 473.494 125.534 -574.805 -53.1495 -400.985 -130.616 PRESSAVG: 45036500 33.0464 -62.6532 -21.7791 -62.6532 -79.8301 -11.4669 -21.7791 -11.4669 -18.8178 GPRESSAVG: 45036500 34.6767 -63.9457 -21.7777 -62.9642 -80.8602 -10.4888 -20.2486 -11.6056 -19.0851 TIMING: 45036500 CPU: 21801.9, 0.00851937/step Wall: 21801.9, 0.00851937/step, 11.7461 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45036500 1909.0912 10251.7122 6833.8603 79.9645 -67603.1527 -586.4985 0.0000 0.0000 22103.6409 -27011.3820 312.4060 -49115.0229 -26835.8887 311.5034 -16.9749 6.3971 311033.4201 -21.8672 -21.7562 LDB: ============= START OF LOAD BALANCING ============== 21805.6 LDB: ============== END OF LOAD BALANCING =============== 21805.6 LDB: =============== DONE WITH MIGRATION ================ 21805.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21805.9 LDB: Largest compute 103 load 0.043477 is 14.5% of average load 0.300306 LDB: Average compute 0.010229 is 3.4% of average load 0.300306 LDB: TIME 21805.9 LOAD: AVG 0.300306 MAX 0.32799 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21805.9 LOAD: AVG 0.300306 MAX 0.32799 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21805.9 LOAD: AVG 0.300306 MAX 0.316684 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21805.9 LDB: =============== DONE WITH MIGRATION ================ 21805.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45037000 533.2 -60.5748 -169.19 -60.5748 200.71 -116.098 -169.19 -116.098 412.435 GPRESSURE: 45037000 482.091 -176.542 -172.328 -31.208 269.703 -23.246 -278.459 -178.579 454.58 PRESSAVG: 45037000 54.0184 -25.0588 -11.9511 -25.0588 -20.4257 -53.4057 -11.9511 -53.4057 38.1347 GPRESSAVG: 45037000 53.864 -25.2948 -11.0161 -25.4996 -21.356 -52.3979 -14.8758 -55.0047 39.0759 TIMING: 45037000 CPU: 21806.1, 0.00849249/step Wall: 21806.1, 0.00849249/step, 11.7078 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45037000 1854.2114 10371.4679 6823.8119 90.1243 -67645.2287 -631.2570 0.0000 0.0000 21916.1900 -27220.6802 309.7566 -49136.8702 -27040.7938 311.4593 382.1151 402.1245 310763.3482 23.9091 23.8613 PRESSURE: 45037500 129.375 403.075 287.931 403.075 -3.58213 38.5949 287.931 38.5949 -288.224 GPRESSURE: 45037500 174.469 275.095 226.137 259.267 22.6718 0.775294 136.043 24.2553 -264.302 PRESSAVG: 45037500 44.7579 -14.3831 -11.4245 -14.3831 -18.7709 -15.5456 -11.4245 -15.5456 8.38791 GPRESSAVG: 45037500 45.2416 -12.2452 -13.6518 -14.2079 -19.2335 -15.859 -12.4198 -15.1307 9.84112 TIMING: 45037500 CPU: 21810.4, 0.00849167/step Wall: 21810.4, 0.00849167/step, 11.7055 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45037500 1858.8481 10399.8237 6814.5151 91.0350 -68023.9024 -544.2104 0.0000 0.0000 22047.6913 -27356.1997 311.6152 -49403.8910 -27181.6732 310.2666 -54.1437 -22.3871 310594.1098 11.4583 11.9497 PRESSURE: 45038000 -916.369 127.832 -113.532 127.832 -179.508 340.332 -113.532 340.332 -697.887 GPRESSURE: 45038000 -813.29 -11.2454 -217.486 63.9805 -406.836 412.027 -101.946 248.704 -545.452 PRESSAVG: 45038000 1.53393 21.876 43.5798 21.876 -32.7583 4.86387 43.5798 4.86387 -1.84405 GPRESSAVG: 45038000 3.64922 19.4929 44.4671 23.8761 -34.613 3.07424 43.8938 3.4407 -2.86023 TIMING: 45038000 CPU: 21814.6, 0.00849769/step Wall: 21814.6, 0.00849769/step, 11.7127 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45038000 1918.5554 10265.3649 6825.7563 80.0814 -67459.8922 -897.0220 0.0000 0.0000 21786.8710 -27480.2852 307.9288 -49267.1562 -27305.8060 309.6054 -597.9214 -588.5256 311531.3025 -11.0228 -11.2747 LDB: ============= START OF LOAD BALANCING ============== 21819.1 LDB: ============== END OF LOAD BALANCING =============== 21819.1 LDB: =============== DONE WITH MIGRATION ================ 21819.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21819.5 LDB: Largest compute 140 load 0.042514 is 14.2% of average load 0.300215 LDB: Average compute 0.010252 is 3.4% of average load 0.300215 LDB: TIME 21819.5 LOAD: AVG 0.300215 MAX 0.325485 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21819.5 LOAD: AVG 0.300215 MAX 0.325485 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21819.5 LOAD: AVG 0.300215 MAX 0.31635 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21819.5 LDB: =============== DONE WITH MIGRATION ================ 21819.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45038500 66.3922 342.013 -189.945 342.013 -73.164 88.0077 -189.945 88.0077 -396.915 GPRESSURE: 45038500 64.0666 409.212 -174.327 473.919 -134.097 164.736 -36.2084 98.53 -272.615 PRESSAVG: 45038500 65.428 -16.6746 12.0469 -16.6746 -16.2808 -29.9473 12.0469 -29.9473 15.3645 GPRESSAVG: 45038500 63.3472 -13.6464 13.6571 -16.7457 -14.3058 -30.1552 12.1572 -30.366 15.5247 TIMING: 45038500 CPU: 21818.9, 0.00851306/step Wall: 21818.9, 0.00851306/step, 11.7326 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45038500 1805.2423 10373.9172 6778.9908 85.2289 -67706.3306 -662.2376 0.0000 0.0000 21704.7749 -27620.4140 306.7685 -49325.1890 -27442.4292 308.3844 -134.5624 -114.2152 311763.7453 21.5039 21.5220 PRESSURE: 45039000 8.01897 19.1244 161.445 19.1244 170.742 -248.73 161.445 -248.73 -20.2913 GPRESSURE: 45039000 60.8564 140.464 159.567 -205.506 81.468 -200.761 74.5118 -261.458 73.2071 PRESSAVG: 45039000 -6.30635 -37.8344 56.6515 -37.8344 -5.46226 -60.1347 56.6515 -60.1347 6.54037 GPRESSAVG: 45039000 -7.02998 -35.1847 56.6053 -39.7336 -4.27755 -61.24 54.83 -59.8347 4.623 TIMING: 45039000 CPU: 21823.2, 0.00855345/step Wall: 21823.2, 0.00855345/step, 11.7871 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45039000 1880.8609 10268.9027 6918.4663 81.3367 -67888.2526 -537.7296 0.0000 0.0000 21817.8011 -27458.6146 308.3660 -49276.4157 -27270.2367 309.1254 52.8234 71.8438 310568.1863 -1.7427 -2.2282 PRESSURE: 45039500 299.792 -212.216 -156.672 -212.216 -28.4401 -65.4451 -156.672 -65.4451 -430.997 GPRESSURE: 45039500 289.727 -130.573 -340.101 -231.855 98.9741 -138.236 -160.069 -278.347 -495.469 PRESSAVG: 45039500 -1.83332 -1.96674 21.0208 -1.96674 -21.3612 -1.6956 21.0208 -1.6956 -5.3761 GPRESSAVG: 45039500 -1.0309 -1.92663 18.9659 0.157882 -21.8448 0.509668 21.5559 -1.2118 -5.70625 TIMING: 45039500 CPU: 21827.4, 0.00857342/step Wall: 21827.4, 0.00857343/step, 11.8135 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45039500 1890.1533 10510.9216 6858.8850 86.9370 -67779.0398 -569.3503 0.0000 0.0000 21878.2101 -27123.2832 309.2198 -49001.4932 -26956.4046 309.9379 -53.2149 -35.5894 310561.7602 -9.5236 -9.5273 LDB: ============= START OF LOAD BALANCING ============== 21832.8 LDB: ============== END OF LOAD BALANCING =============== 21832.8 LDB: =============== DONE WITH MIGRATION ================ 21832.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21833.2 LDB: Largest compute 2961 load 0.043645 is 14.6% of average load 0.299192 LDB: Average compute 0.010236 is 3.4% of average load 0.299192 LDB: TIME 21833.2 LOAD: AVG 0.299192 MAX 0.328144 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21833.2 LOAD: AVG 0.299192 MAX 0.328144 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21833.2 LOAD: AVG 0.299192 MAX 0.315214 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21833.2 LDB: =============== DONE WITH MIGRATION ================ 21833.2 Info: useSync: 1 useProxySync: 0 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 -377.464 477.997 -313.483 477.997 343.232 135.816 -313.483 135.816 77.2785 GPRESSURE: 45040000 -309.798 618.907 -463.147 388.564 247.769 122.962 -297.402 -76.2406 204.595 PRESSAVG: 45040000 -29.9293 35.3431 29.5927 35.3431 1.56225 -12.5737 29.5927 -12.5737 17.3852 GPRESSAVG: 45040000 -30.8222 36.146 31.6664 34.8679 0.602817 -13.7794 29.7166 -11.1069 18.0703 TIMING: 45040000 CPU: 21831.7, 0.00855426/step Wall: 21831.7, 0.00855426/step, 11.7859 hours remaining, 3874.847656 MB of memory 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 1877.7312 10266.9032 6894.7137 91.7294 -67786.1207 -598.9653 0.0000 0.0000 22047.6850 -27206.3236 311.6151 -49254.0086 -27027.3931 310.9957 14.3491 47.5219 311484.7274 -3.6606 -4.0497 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45040000 PRESSURE: 45040500 57.4177 271.026 -100.74 271.026 -332.813 411.463 -100.74 411.463 -68.2284 GPRESSURE: 45040500 -8.68609 347.743 -151.485 168.976 -146.174 363.018 65.5824 346.292 -110.636 PRESSAVG: 45040500 -70.9465 -32.5987 -15.8289 -32.5987 39.6032 13.683 -15.8289 13.683 -5.54972 GPRESSAVG: 45040500 -72.4434 -33.5155 -19.1603 -32.0654 40.6641 15.2403 -15.1107 9.88005 -6.31664 TIMING: 45040500 CPU: 21835.9, 0.0084488/step Wall: 21835.9, 0.0084488/step, 11.6394 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45040500 1832.7769 10337.9568 6932.8007 83.3897 -67414.7657 -888.4359 0.0000 0.0000 21757.0002 -27359.2774 307.5067 -49116.2776 -27186.0308 309.3282 -114.5411 -88.4987 311717.3468 -12.2977 -12.6986 PRESSURE: 45041000 -253.49 -139.33 -201.14 -139.33 17.195 201.841 -201.14 201.841 -441.565 GPRESSURE: 45041000 -252.699 -359.048 -51.5585 -332.144 -7.07748 209.719 -243.525 147.816 -386.007 PRESSAVG: 45041000 -37.6759 -73.2381 38.0923 -73.2381 30.61 19.2597 38.0923 19.2597 18.355 GPRESSAVG: 45041000 -37.402 -75.1515 38.3242 -72.8086 30.6183 18.9169 37.8384 22.278 17.6585 TIMING: 45041000 CPU: 21840.2, 0.0085255/step Wall: 21840.2, 0.0085255/step, 11.7439 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45041000 1865.1252 10301.4570 6799.4162 73.8334 -67628.8339 -739.9306 0.0000 0.0000 22177.3729 -27151.5600 313.4481 -49328.9329 -26981.2961 310.4049 -225.9534 -215.2609 309641.0869 3.7630 3.6249 PRESSURE: 45041500 -215.086 -72.3335 -122.248 -72.3335 577.244 170.302 -122.248 170.302 285.097 GPRESSURE: 45041500 -100.725 -96.6759 -321.412 21.7609 530.529 169.58 -237.538 -41.7844 222.17 PRESSAVG: 45041500 -47.6751 9.97518 -22.0398 9.97518 21.7225 27.694 -22.0398 27.694 4.30495 GPRESSAVG: 45041500 -49.6883 11.3302 -25.0353 8.99305 23.2425 27.9867 -22.2704 26.9383 5.80271 TIMING: 45041500 CPU: 21844.5, 0.00851135/step Wall: 21844.5, 0.00851135/step, 11.7232 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45041500 1902.9417 10453.8018 6865.0170 74.9976 -67564.6585 -707.6092 0.0000 0.0000 21928.7417 -27046.7678 309.9340 -48975.5095 -26884.6328 312.2207 215.7518 217.3249 310057.8500 -7.2159 -6.8810 LDB: ============= START OF LOAD BALANCING ============== 21846.4 LDB: ============== END OF LOAD BALANCING =============== 21846.4 LDB: =============== DONE WITH MIGRATION ================ 21846.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21846.8 LDB: Largest compute 2961 load 0.045500 is 15.1% of average load 0.300491 LDB: Average compute 0.010266 is 3.4% of average load 0.300491 LDB: TIME 21846.8 LOAD: AVG 0.300491 MAX 0.331432 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21846.8 LOAD: AVG 0.300491 MAX 0.331432 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21846.8 LOAD: AVG 0.300491 MAX 0.316665 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21846.8 LDB: =============== DONE WITH MIGRATION ================ 21846.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45042000 -223.176 -184.827 -369.205 -184.827 -102.566 -195.577 -369.205 -195.577 360.072 GPRESSURE: 45042000 -98.7394 -258.812 -344.068 -115.241 -205.302 -162.017 -482.802 -77.7414 336.287 PRESSAVG: 45042000 -3.10335 -57.412 28.7679 -57.412 33.6825 -13.4176 28.7679 -13.4176 5.85817 GPRESSAVG: 45042000 -2.72242 -56.5022 30.7621 -57.932 32.3631 -14.3389 27.453 -13.8046 6.79678 TIMING: 45042000 CPU: 21848.7, 0.0085014/step Wall: 21848.7, 0.0085014/step, 11.7083 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45042000 1868.4931 10305.4206 6856.7201 96.1312 -67673.0633 -710.0820 0.0000 0.0000 22001.5733 -27254.8070 310.9634 -49256.3803 -27082.5736 311.8718 11.4434 10.7485 310164.1069 12.1458 12.1458 PRESSURE: 45042500 -7.60848 62.539 60.4256 62.539 -17.2578 366.787 60.4256 366.787 -72.8942 GPRESSURE: 45042500 212.61 111.507 26.8402 64.1646 -181.348 367.085 114.158 61.7279 -37.1288 PRESSAVG: 45042500 59.1562 15.6472 -70.7689 15.6472 -24.2019 -23.4072 -70.7689 -23.4072 -5.97617 GPRESSAVG: 45042500 62.0162 17.3769 -72.187 17.1856 -23.0571 -21.5854 -71.5237 -24.5084 -5.53 TIMING: 45042500 CPU: 21853, 0.00847207/step Wall: 21853, 0.00847207/step, 11.6667 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45042500 1884.4059 10363.9777 6910.4326 85.0001 -67687.9600 -768.7245 0.0000 0.0000 22011.8670 -27201.0012 311.1089 -49212.8682 -27034.9604 310.5008 -32.5868 -1.9557 310547.3759 9.6594 11.1430 PRESSURE: 45043000 169.515 105.626 206.304 105.626 480.388 574.605 206.304 574.605 -211.504 GPRESSURE: 45043000 371.34 207.557 173.449 -127.186 433.838 577.614 186.935 351.88 -259.991 PRESSAVG: 45043000 -6.7576 -32.0024 6.70359 -32.0024 -11.1921 49.1397 6.70359 49.1397 -22.4013 GPRESSAVG: 45043000 -6.06175 -33.6718 5.65516 -31.9007 -11.7696 49.0563 7.02392 49.0867 -21.5075 TIMING: 45043000 CPU: 21857.2, 0.0085375/step Wall: 21857.2, 0.0085375/step, 11.7557 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45043000 1827.2913 10309.1578 6811.3192 93.9005 -67703.4795 -554.5085 0.0000 0.0000 21917.2820 -27299.0372 309.7720 -49216.3192 -27133.0106 309.8323 146.1331 181.7289 310930.6393 -13.4503 -13.1130 LDB: ============= START OF LOAD BALANCING ============== 21860 LDB: ============== END OF LOAD BALANCING =============== 21860 LDB: =============== DONE WITH MIGRATION ================ 21860 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21860.4 LDB: Largest compute 2961 load 0.044081 is 14.7% of average load 0.300259 LDB: Average compute 0.010229 is 3.4% of average load 0.300259 LDB: TIME 21860.4 LOAD: AVG 0.300259 MAX 0.325891 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21860.4 LOAD: AVG 0.300259 MAX 0.325891 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21860.4 LOAD: AVG 0.300259 MAX 0.316363 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21860.4 LDB: =============== DONE WITH MIGRATION ================ 21860.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45043500 584.282 -2.74493 176.789 -2.74493 63.4841 -137.093 176.789 -137.093 182.049 GPRESSURE: 45043500 728.383 -51.7342 181.671 169.975 51.6094 -127.05 110.331 -163.267 194.118 PRESSAVG: 45043500 -24.661 -48.125 -12.755 -48.125 38.9197 -6.47108 -12.755 -6.47108 -13.1429 GPRESSAVG: 45043500 -24.6562 -46.2823 -13.6965 -47.2673 39.7867 -7.34479 -13.1451 -7.97086 -15.3939 TIMING: 45043500 CPU: 21861.5, 0.00848/step Wall: 21861.5, 0.00848/step, 11.6753 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45043500 1895.1105 10294.8119 6861.5704 72.8016 -67540.4513 -774.5034 0.0000 0.0000 21827.7172 -27362.9431 308.5061 -49190.6603 -27189.2646 310.3153 276.6048 324.7035 310712.0079 0.3719 -0.0878 PRESSURE: 45044000 -128.871 562.795 161.795 562.795 -42.8296 -88.1852 161.795 -88.1852 375.876 GPRESSURE: 45044000 -120.178 184.718 203.508 556.428 18.2518 -34.7141 21.38 -180.529 309.558 PRESSAVG: 45044000 -11.2558 30.1079 37.4266 30.1079 -23.1222 -18.8309 37.4266 -18.8309 -23.1805 GPRESSAVG: 45044000 -10.5305 31.9935 38.2221 30.7684 -23.4436 -18.139 35.2056 -17.9928 -23.9714 TIMING: 45044000 CPU: 21865.7, 0.00851961/step Wall: 21865.7, 0.00851961/step, 11.7287 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45044000 1892.9014 10355.3379 6794.9604 89.4848 -67910.1582 -547.1588 0.0000 0.0000 22047.9641 -27276.6684 311.6190 -49324.6325 -27101.2395 309.9011 68.0583 69.2105 311065.0193 -19.1861 -19.3152 PRESSURE: 45044500 658.819 -25.3855 -178.83 -25.3855 181.874 -560.269 -178.83 -560.269 58.3328 GPRESSURE: 45044500 538.676 -25.0843 -286.122 -181.963 159.695 -628.498 -35.5697 -496.737 195.554 PRESSAVG: 45044500 24.5406 46.7127 -0.0840574 46.7127 -30.0639 13.5516 -0.0840573 13.5516 7.69061 GPRESSAVG: 45044500 23.4885 46.7903 -0.258969 47.4217 -31.3324 12.7912 -0.328989 11.7206 6.38192 TIMING: 45044500 CPU: 21870, 0.00848662/step Wall: 21870, 0.00848662/step, 11.6821 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45044500 1829.8603 10498.7975 6778.0561 86.3447 -67975.1021 -533.7576 0.0000 0.0000 21912.5135 -27403.2875 309.7046 -49315.8011 -27241.0692 309.5666 299.6753 297.9754 310495.3081 0.7225 -0.4873 LDB: ============= START OF LOAD BALANCING ============== 21873.6 LDB: ============== END OF LOAD BALANCING =============== 21873.6 LDB: =============== DONE WITH MIGRATION ================ 21873.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21874 LDB: Largest compute 130 load 0.043772 is 14.6% of average load 0.300096 LDB: Average compute 0.010231 is 3.4% of average load 0.300096 LDB: TIME 21874 LOAD: AVG 0.300096 MAX 0.325426 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21874 LOAD: AVG 0.300096 MAX 0.325426 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21874 LOAD: AVG 0.300096 MAX 0.316304 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21874 LDB: =============== DONE WITH MIGRATION ================ 21874 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 45045000 507.211 257.732 -154.975 257.732 -389.986 40.0237 -154.975 40.0237 98.3353 GPRESSURE: 45045000 583.343 241.014 -226.089 116.615 -291.839 29.6516 -248.901 157.779 -19.6711 PRESSAVG: 45045000 -75.8937 15.6603 -11.9452 15.6603 53.0532 4.71315 -11.9452 4.71315 -1.73361 GPRESSAVG: 45045000 -75.1115 15.5833 -13.1377 15.6045 53.1913 3.34636 -12.1466 4.39467 -2.37768 TIMING: 45045000 CPU: 21874.2, 0.00849019/step Wall: 21874.2, 0.00849019/step, 11.6858 hours remaining, 3874.847656 MB of memory 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 1870.7433 10423.8957 6788.0007 83.1367 -67871.2748 -697.9209 0.0000 0.0000 21969.5130 -27433.9063 310.5102 -49403.4193 -27261.0208 310.2897 71.8533 90.6111 311148.1618 -8.1914 -8.0993 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45045000 PRESSURE: 45045500 -81.8185 120.544 -206.511 120.544 200.04 -325.007 -206.511 -325.007 -564.967 GPRESSURE: 45045500 -105.159 70.6742 -175.266 252.108 240.154 -49.1472 -173.238 -191.767 -584.036 PRESSAVG: 45045500 9.35062 -27.0126 10.2566 -27.0126 31.2029 33.7833 10.2566 33.7833 10.0325 GPRESSAVG: 45045500 8.90148 -24.3201 8.91131 -25.0997 30.6607 34.4974 8.9737 36.1594 8.6968 TIMING: 45045500 CPU: 21878.5, 0.00853799/step Wall: 21878.5, 0.00853799/step, 11.7504 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45045500 1890.3544 10238.1633 6829.0734 70.5120 -67755.2918 -802.9312 0.0000 0.0000 21808.3856 -27721.7344 308.2329 -49530.1200 -27544.7186 308.1605 -148.9153 -149.6803 309155.6112 16.8620 16.0863 PRESSURE: 45046000 -11.8863 -99.344 110.376 -99.344 444.554 134.421 110.376 134.421 -509.357 GPRESSURE: 45046000 17.8689 -13.5459 132.705 -60.4779 415.378 105.109 245.822 76.8919 -423.11 PRESSAVG: 45046000 15.7107 27.7284 -80.2933 27.7284 5.30165 -35.0471 -80.2933 -35.0471 -13.0797 GPRESSAVG: 45046000 16.0408 28.4807 -82.163 28.1141 5.12615 -34.3367 -79.2862 -35.9562 -12.0466 TIMING: 45046000 CPU: 21882.7, 0.00847871/step Wall: 21882.7, 0.00847871/step, 11.6676 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45046000 1878.8388 10375.8357 6827.2282 91.6466 -68056.9680 -502.0305 0.0000 0.0000 22047.5852 -27337.8641 311.6137 -49385.4493 -27177.9163 309.3277 -25.5631 3.3787 309823.0628 2.6442 3.0401 LDB: ============= START OF LOAD BALANCING ============== 21887.2 LDB: ============== END OF LOAD BALANCING =============== 21887.2 LDB: =============== DONE WITH MIGRATION ================ 21887.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21887.5 LDB: Largest compute 388 load 0.041895 is 13.9% of average load 0.300927 LDB: Average compute 0.010235 is 3.4% of average load 0.300927 LDB: TIME 21887.6 LOAD: AVG 0.300927 MAX 0.322262 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21887.6 LOAD: AVG 0.300927 MAX 0.322262 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21887.6 LOAD: AVG 0.300927 MAX 0.316954 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21887.6 LDB: =============== DONE WITH MIGRATION ================ 21887.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45046500 355.628 399.594 82.9582 399.594 325.895 -638.308 82.9582 -638.308 465.173 GPRESSURE: 45046500 346.026 246.251 85.1179 209.319 259.338 -675.488 227.942 -498.027 600.472 PRESSAVG: 45046500 -66.753 56.6819 -56.5924 56.6819 52.2005 7.59332 -56.5924 7.59332 -21.0842 GPRESSAVG: 45046500 -66.6767 58.2815 -55.1571 54.8686 52.2843 7.90073 -56.8872 5.4226 -19.5718 TIMING: 45046500 CPU: 21886.9, 0.00843877/step Wall: 21886.9, 0.00843877/step, 11.6115 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45046500 1831.2653 10305.0625 6902.5896 89.3446 -67826.9192 -574.3811 0.0000 0.0000 21837.8617 -27435.1767 308.6495 -49273.0384 -27259.3078 309.7793 382.2318 401.9453 311300.3270 -11.8789 -11.3214 PRESSURE: 45047000 20.2059 157.472 -21.0644 157.472 828.015 314.885 -21.0644 314.885 -128.668 GPRESSURE: 45047000 128.738 148.416 51.6611 125.254 819.789 364.493 70.9803 172.522 -78.1685 PRESSAVG: 45047000 2.38452 -28.0635 -3.33253 -28.0635 -16.1077 -43.3878 -3.33253 -43.3878 12.8238 GPRESSAVG: 45047000 1.86829 -27.8601 -2.2354 -26.5992 -14.0839 -43.2206 -0.158377 -41.7331 11.6813 TIMING: 45047000 CPU: 21891.2, 0.00846439/step Wall: 21891.2, 0.00846439/step, 11.6456 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45047000 1883.5084 10219.6441 6921.0740 76.7667 -67872.9711 -408.4842 0.0000 0.0000 21964.7449 -27215.7171 310.4428 -49180.4621 -27049.3280 309.3278 239.8509 290.1194 309810.1418 -0.2998 -0.1781 PRESSURE: 45047500 161.334 -282.076 -504.077 -282.076 38.5971 -214.216 -504.077 -214.216 -31.9059 GPRESSURE: 45047500 62.3843 -147.157 -510.945 -173.765 -39.7714 -350.029 -495.908 -8.55972 158.596 PRESSAVG: 45047500 -5.85278 -36.8837 -37.9404 -36.8837 35.4717 -50.6831 -37.9404 -50.6831 19.8385 GPRESSAVG: 45047500 -6.84959 -34.7823 -37.4612 -35.504 35.7588 -51.7707 -38.451 -53.3456 20.2496 TIMING: 45047500 CPU: 21895.4, 0.00854393/step Wall: 21895.4, 0.00854393/step, 11.7538 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45047500 1884.8535 10298.3414 6869.1916 84.2296 -67770.5109 -577.8879 0.0000 0.0000 22169.6473 -27042.1354 313.3389 -49211.7828 -26866.7964 311.3866 56.0084 60.4029 310704.4914 16.4858 16.3863 LDB: ============= START OF LOAD BALANCING ============== 21900.8 LDB: ============== END OF LOAD BALANCING =============== 21900.8 LDB: =============== DONE WITH MIGRATION ================ 21900.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21901.1 LDB: Largest compute 2961 load 0.042958 is 14.3% of average load 0.300636 LDB: Average compute 0.010233 is 3.4% of average load 0.300636 LDB: TIME 21901.1 LOAD: AVG 0.300636 MAX 0.327146 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21901.1 LOAD: AVG 0.300636 MAX 0.327146 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21901.1 LOAD: AVG 0.300636 MAX 0.316993 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21901.1 LDB: =============== DONE WITH MIGRATION ================ 21901.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45048000 88.2296 44.4045 176.269 44.4045 -467.754 -204.854 176.269 -204.854 208.808 GPRESSURE: 45048000 143.379 80.8174 74.202 -76.3349 -387.095 -202.952 240.216 -225.756 169.109 PRESSAVG: 45048000 50.8887 -25.8199 -51.8269 -25.8199 -35.2386 -25.2842 -51.8269 -25.2842 12.3068 GPRESSAVG: 45048000 50.8414 -24.7847 -52.9237 -26.27 -35.0471 -25.5374 -50.6382 -25.7607 12.0538 TIMING: 45048000 CPU: 21899.7, 0.00849047/step Wall: 21899.7, 0.00849047/step, 11.6791 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45048000 1893.7051 10437.2678 6815.1196 94.3461 -67506.1389 -690.1773 0.0000 0.0000 22055.8630 -26900.0146 311.7307 -48955.8776 -26729.0415 311.4042 -56.9057 -24.8690 311493.4786 9.3190 9.2827 PRESSURE: 45048500 457.049 52.4413 177.603 52.4413 295.599 -135.443 177.603 -135.443 722.247 GPRESSURE: 45048500 494.806 -29.0498 -33.5149 137.324 282.471 -156.253 140.769 -98.576 744.637 PRESSAVG: 45048500 25.8189 -49.9586 -46.9599 -49.9586 5.74421 9.89065 -46.9599 9.89065 7.01714 GPRESSAVG: 45048500 26.1629 -49.611 -48.0762 -50.3869 5.63344 10.7551 -47.5922 9.7511 7.11757 TIMING: 45048500 CPU: 21903.9, 0.00846139/step Wall: 21903.9, 0.00846139/step, 11.6379 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45048500 1819.2541 10296.1941 6842.9743 87.0331 -67646.7457 -706.2743 0.0000 0.0000 21994.6656 -27312.8989 310.8657 -49307.5644 -27140.2796 311.2408 491.6318 507.3048 311240.3444 12.8601 12.9713 PRESSURE: 45049000 84.6243 20.0128 19.1916 20.0128 300.853 -91.0745 19.1916 -91.0745 456.756 GPRESSURE: 45049000 31.2335 -81.5628 34.0466 -99.7254 383.459 11.9502 -339.081 -272.853 514.591 PRESSAVG: 45049000 -2.12292 -62.4813 -64.8447 -62.4813 34.4773 -27.0156 -64.8447 -27.0156 -17.4256 GPRESSAVG: 45049000 -2.38311 -60.0592 -62.7038 -64.6554 33.7747 -25.0942 -65.3709 -28.5378 -16.6066 TIMING: 45049000 CPU: 21908.2, 0.00846783/step Wall: 21908.2, 0.00846783/step, 11.6456 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45049000 1870.9223 10346.2778 6885.7929 80.3305 -67746.6933 -571.6656 0.0000 0.0000 21903.8365 -27231.1989 309.5820 -49135.0354 -27056.7403 310.5970 280.7443 309.7610 311084.7827 4.9763 4.9283 PRESSURE: 45049500 -189.523 -343.041 346.39 -343.041 -260.991 -86.089 346.39 -86.089 -27.4557 GPRESSURE: 45049500 -128.311 -387.637 294.617 -474.411 -314.789 2.44133 51.9535 113.833 -2.50999 PRESSAVG: 45049500 -22.3881 -36.9129 -57.8456 -36.9129 51.3439 -3.7399 -57.8456 -3.7399 20.3168 GPRESSAVG: 45049500 -22.2721 -38.1075 -59.2008 -37.869 50.651 -3.38922 -57.938 -3.65994 19.3765 TIMING: 45049500 CPU: 21912.4, 0.00844839/step Wall: 21912.4, 0.00844839/step, 11.6177 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45049500 1857.1639 10357.4506 6850.2308 73.6655 -67680.1300 -805.8724 0.0000 0.0000 22051.7729 -27295.7187 311.6729 -49347.4916 -27121.2666 310.5894 -159.3230 -148.5366 311278.6511 16.4242 15.9185 LDB: ============= START OF LOAD BALANCING ============== 21914.3 LDB: ============== END OF LOAD BALANCING =============== 21914.3 LDB: =============== DONE WITH MIGRATION ================ 21914.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21914.7 LDB: Largest compute 3192 load 0.041971 is 14.0% of average load 0.300152 LDB: Average compute 0.010237 is 3.4% of average load 0.300152 LDB: TIME 21914.7 LOAD: AVG 0.300152 MAX 0.32579 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21914.7 LOAD: AVG 0.300152 MAX 0.32579 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21914.7 LOAD: AVG 0.300152 MAX 0.316631 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21914.7 LDB: =============== DONE WITH MIGRATION ================ 21914.7 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 45050000 185.244 -144.079 110.553 -144.079 150.864 164.03 110.553 164.03 635.163 GPRESSURE: 45050000 336.251 -93.0693 60.6595 -307.751 41.9001 283.253 -20.8947 15.1135 625.578 PRESSAVG: 45050000 14.3345 -89.5559 -60.7703 -89.5559 -31.5456 -33.3769 -60.7703 -33.3769 30.707 GPRESSAVG: 45050000 13.1367 -89.1049 -60.7686 -88.1124 -30.1495 -34.4847 -59.2188 -35.7521 29.5779 TIMING: 45050000 CPU: 21916.6, 0.00851235/step Wall: 21916.6, 0.00851235/step, 11.7045 hours remaining, 3874.847656 MB of memory 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 1882.2709 10440.7445 6851.8007 77.3961 -68252.0382 -431.2781 0.0000 0.0000 21796.1823 -27634.9218 308.0604 -49431.1042 -27468.7901 309.4513 323.7573 334.5763 310567.9665 4.4986 4.1884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45050000 PRESSURE: 45050500 550.97 -140.557 -272.646 -140.557 905.349 44.782 -272.646 44.782 542.496 GPRESSURE: 45050500 508.547 51.9612 -213.814 -113.941 829.593 73.3171 -433.158 107.137 644.259 PRESSAVG: 45050500 -62.2368 24.9648 -40.5052 24.9648 77.0942 49.2093 -40.5052 49.2093 3.57728 GPRESSAVG: 45050500 -63.9672 24.8132 -41.4507 25.7337 78.9923 50.4975 -40.8948 50.7901 3.76523 TIMING: 45050500 CPU: 21920.8, 0.00842898/step Wall: 21920.8, 0.00842898/step, 11.5887 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45050500 1916.5678 10409.0406 6840.7000 77.0539 -68135.7756 -531.7384 0.0000 0.0000 21814.9246 -27609.2270 308.3253 -49424.1516 -27446.7407 308.6005 666.2715 660.7997 309651.8024 6.1449 6.2634 PRESSURE: 45051000 543.444 25.7582 291.085 25.7582 202.585 -31.0515 291.085 -31.0515 -151.071 GPRESSURE: 45051000 555.675 66.0492 270.31 86.5857 233.824 -104.672 245.976 -6.721 -149.587 PRESSAVG: 45051000 -9.05697 -0.891458 2.60811 -0.891458 -3.01667 52.8991 2.60811 52.8991 20.2315 GPRESSAVG: 45051000 -8.85238 -1.76522 2.88747 -1.62766 -5.12173 51.8906 2.25001 51.5438 19.2106 TIMING: 45051000 CPU: 21925.1, 0.00844883/step Wall: 21925.1, 0.00844883/step, 11.6148 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45051000 1849.7983 10307.8477 6855.8279 74.5284 -67942.5534 -677.2662 0.0000 0.0000 21726.5756 -27805.2417 307.0766 -49531.8172 -27632.5063 308.1264 198.3193 213.3039 310446.7609 2.7193 1.7455 LDB: ============= START OF LOAD BALANCING ============== 21927.9 LDB: ============== END OF LOAD BALANCING =============== 21927.9 LDB: =============== DONE WITH MIGRATION ================ 21927.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21928.2 LDB: Largest compute 2882 load 0.043120 is 14.4% of average load 0.300352 LDB: Average compute 0.010278 is 3.4% of average load 0.300352 LDB: TIME 21928.2 LOAD: AVG 0.300352 MAX 0.324746 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21928.2 LOAD: AVG 0.300352 MAX 0.324746 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21928.2 LOAD: AVG 0.300352 MAX 0.316426 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21928.2 LDB: =============== DONE WITH MIGRATION ================ 21928.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45051500 -191.24 94.769 -190.637 94.769 -271.595 200.431 -190.637 200.431 -479.957 GPRESSURE: 45051500 -472.769 113.943 -85.0879 -47.745 -81.3598 138.505 -4.16292 24.5722 -291.538 PRESSAVG: 45051500 16.9057 14.3211 3.61875 14.3211 -18.6294 49.0413 3.61875 49.0413 -18.9345 GPRESSAVG: 45051500 18.31 16.4425 5.28184 13.4055 -19.1723 48.1122 3.31519 49.4006 -21.286 TIMING: 45051500 CPU: 21929.3, 0.00845063/step Wall: 21929.3, 0.00845063/step, 11.6161 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45051500 1916.2840 10273.5073 6860.8525 75.9128 -68083.4465 -479.6077 0.0000 0.0000 21714.4969 -27722.0007 306.9059 -49436.4976 -27563.8032 308.3810 -314.2640 -281.8890 310068.1226 -6.8860 -7.3828 PRESSURE: 45052000 191.593 120.671 84.5 120.671 -294.071 158.093 84.5 158.093 85.8253 GPRESSURE: 45052000 207.473 294.438 246.734 58.5861 -241.429 18.8249 -36.6937 216.95 124.544 PRESSAVG: 45052000 81.7458 8.93386 15.2805 8.93386 -54.469 -42.7395 15.2805 -42.7395 -0.783089 GPRESSAVG: 45052000 82.5443 8.36483 15.2762 9.92537 -55.5989 -40.7453 16.5173 -44.6888 -1.17166 TIMING: 45052000 CPU: 21933.5, 0.00846611/step Wall: 21933.5, 0.00846611/step, 11.6362 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45052000 1826.4150 10348.8616 6883.0835 80.4018 -68144.1297 -665.1186 0.0000 0.0000 21945.6223 -27724.8641 310.1726 -49670.4864 -27557.9287 308.0153 -5.5511 30.1959 310236.4897 8.8312 8.5912 PRESSURE: 45052500 493.169 456.979 -426.575 456.979 247.423 458.016 -426.575 458.016 232.459 GPRESSURE: 45052500 521.767 473.107 -274.66 510.36 387.265 228.831 -464.623 366.012 166.692 PRESSAVG: 45052500 107.17 45.8485 -30.8393 45.8485 -43.9604 74.4814 -30.8393 74.4814 -14.3254 GPRESSAVG: 45052500 106.627 45.6164 -31.0273 46.3069 -44.2289 73.6727 -28.95 75.6154 -16.407 TIMING: 45052500 CPU: 21937.8, 0.0085006/step Wall: 21937.8, 0.0085006/step, 11.6824 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45052500 1884.8333 10347.6595 6845.4937 82.5762 -67779.2413 -581.9595 0.0000 0.0000 21721.5784 -27479.0596 307.0060 -49200.6380 -27308.5846 308.9498 324.3504 358.5747 310245.3460 16.2948 15.3304 LDB: ============= START OF LOAD BALANCING ============== 21941.5 LDB: ============== END OF LOAD BALANCING =============== 21941.5 LDB: =============== DONE WITH MIGRATION ================ 21941.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21941.8 LDB: Largest compute 2961 load 0.041639 is 13.8% of average load 0.301002 LDB: Average compute 0.010274 is 3.4% of average load 0.301002 LDB: TIME 21941.8 LOAD: AVG 0.301002 MAX 0.327481 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21941.8 LOAD: AVG 0.301002 MAX 0.327481 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21941.8 LOAD: AVG 0.301002 MAX 0.317306 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21941.8 LDB: =============== DONE WITH MIGRATION ================ 21941.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45053000 173.838 32.2263 -44.2941 32.2263 48.3273 326.152 -44.2941 326.152 -118.612 GPRESSURE: 45053000 210.589 98.7073 -131.447 98.6248 70.6257 289.493 -125.8 242.18 -66.4932 PRESSAVG: 45053000 26.6095 -3.03172 12.1251 -3.03172 -44.1895 18.441 12.1251 18.441 17.2202 GPRESSAVG: 45053000 27.5631 -0.608852 12.0739 -3.57223 -44.5883 19.1244 12.5006 17.5335 17.929 TIMING: 45053000 CPU: 21942, 0.00853272/step Wall: 21942, 0.00853272/step, 11.7254 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45053000 1865.4391 10397.0497 6854.7636 87.3646 -67780.4023 -689.1046 0.0000 0.0000 22061.1345 -27203.7555 311.8052 -49264.8900 -27041.4883 309.5487 34.5178 71.5737 310592.6083 -0.1199 0.3013 PRESSURE: 45053500 -50.8269 -67.6461 -254.634 -67.6461 -106.365 27.4977 -254.634 27.4977 -691.437 GPRESSURE: 45053500 94.3202 91.722 -138.883 51.3681 -128.915 60.7084 -221.561 52.9457 -758.48 PRESSAVG: 45053500 67.1052 2.98188 -55.2813 2.98188 -18.0785 -26.2622 -55.2813 -26.2622 19.5359 GPRESSAVG: 45053500 67.0535 2.45616 -57.09 3.56143 -17.4261 -25.9684 -56.1592 -26.8647 18.9949 TIMING: 45053500 CPU: 21946.3, 0.0084645/step Wall: 21946.3, 0.0084645/step, 11.6305 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45053500 1895.1223 10456.2105 6867.6580 96.3728 -67498.0636 -804.3057 0.0000 0.0000 22006.0564 -26980.9493 311.0267 -48987.0056 -26817.7689 310.5415 -282.8765 -264.3584 311290.7449 22.8542 22.8741 PRESSURE: 45054000 233.757 57.3773 376.81 57.3773 195.012 -72.9519 376.81 -72.9519 270.566 GPRESSURE: 45054000 385.065 201.547 320.078 152.578 224.178 -46.2095 281.902 -252.02 197.57 PRESSAVG: 45054000 94.0643 -38.5802 11.0985 -38.5802 -166.593 -30.1703 11.0985 -30.1703 14.1401 GPRESSAVG: 45054000 92.7829 -37.25 8.86496 -37.6331 -164.813 -28.9999 11.2163 -30.0116 13.7783 TIMING: 45054000 CPU: 21950.5, 0.00846217/step Wall: 21950.5, 0.00846217/step, 11.6261 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45054000 1916.7606 10282.5475 6867.2596 101.0935 -67940.7560 -544.8413 0.0000 0.0000 21826.5817 -27491.3544 308.4901 -49317.9361 -27314.9526 310.5062 233.1117 268.9374 309729.2973 -19.4628 -19.4172 LDB: ============= START OF LOAD BALANCING ============== 21955 LDB: ============== END OF LOAD BALANCING =============== 21955 LDB: =============== DONE WITH MIGRATION ================ 21955 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21955.4 LDB: Largest compute 103 load 0.043654 is 14.6% of average load 0.299411 LDB: Average compute 0.010203 is 3.4% of average load 0.299411 LDB: TIME 21955.4 LOAD: AVG 0.299411 MAX 0.32412 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21955.4 LOAD: AVG 0.299411 MAX 0.32412 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21955.4 LOAD: AVG 0.299411 MAX 0.315628 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21955.4 LDB: =============== DONE WITH MIGRATION ================ 21955.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45054500 755.354 313.312 -28.739 313.312 -179.757 223.672 -28.739 223.672 559.77 GPRESSURE: 45054500 670.02 103.478 -79.0158 244.79 -147.639 354.49 -160.233 61.2464 637.514 PRESSAVG: 45054500 71.7781 -48.8464 34.2167 -48.8464 -92.4934 -26.4375 34.2167 -26.4375 -0.720367 GPRESSAVG: 45054500 70.7147 -47.0732 34.149 -50.8284 -93.5181 -27.2936 36.218 -25.5549 -0.837343 TIMING: 45054500 CPU: 21954.7, 0.00846456/step Wall: 21954.7, 0.00846456/step, 11.6282 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45054500 1859.6492 10222.8805 6864.0013 86.8636 -67857.0307 -468.5006 0.0000 0.0000 21899.0417 -27393.0948 309.5142 -49292.1366 -27226.4102 309.2964 378.4559 386.6319 311061.6255 -7.1452 -7.8802 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 -774.012 234.437 200.27 234.437 299.4 385.836 200.27 385.836 -979.054 GPRESSURE: 45055000 -787.271 271.628 243.879 180.548 240.353 138.211 26.5117 237.032 -862.146 PRESSAVG: 45055000 86.4747 -21.5877 36.9668 -21.5877 -69.3293 13.3436 36.9668 13.3436 -17.8705 GPRESSAVG: 45055000 86.4918 -19.5188 37.8944 -22.1291 -69.7445 14.4705 35.6812 14.2369 -16.0342 TIMING: 45055000 CPU: 21959, 0.00852895/step Wall: 21959, 0.00852895/step, 11.7155 hours remaining, 3874.847656 MB of memory 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 1832.1315 10168.3353 6846.4804 89.6121 -67793.5933 -653.6993 0.0000 0.0000 22053.4191 -27457.3140 311.6961 -49510.7331 -27280.5033 309.7749 -484.5552 -469.6884 311577.8360 -0.2417 0.2377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45055000 PRESSURE: 45055500 -43.3358 184.904 -124.753 184.904 -525.083 -21.9019 -124.753 -21.9019 308.636 GPRESSURE: 45055500 124.981 91.3857 -215.929 273.112 -483.812 -218.644 -235.585 89.321 128.705 PRESSAVG: 45055500 86.2165 -35.9921 -12.0159 -35.9921 -77.4151 -1.45303 -12.0159 -1.45303 15.7687 GPRESSAVG: 45055500 86.8245 -37.2274 -11.6945 -33.0642 -75.4789 -1.94077 -13.643 -0.4811 15.5442 TIMING: 45055500 CPU: 21963.2, 0.00845155/step Wall: 21963.2, 0.00845155/step, 11.608 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45055500 1871.2986 10266.8577 6833.4110 89.8525 -67705.9151 -741.8619 0.0000 0.0000 21881.8521 -27504.5051 309.2713 -49386.3572 -27333.1632 309.9509 -86.5944 -76.7087 311297.9605 8.1900 8.9633 LDB: ============= START OF LOAD BALANCING ============== 21968.6 LDB: ============== END OF LOAD BALANCING =============== 21968.6 LDB: =============== DONE WITH MIGRATION ================ 21968.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21968.9 LDB: Largest compute 2961 load 0.043854 is 14.6% of average load 0.300031 LDB: Average compute 0.010210 is 3.4% of average load 0.300031 LDB: TIME 21968.9 LOAD: AVG 0.300031 MAX 0.322944 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21968.9 LOAD: AVG 0.300031 MAX 0.322944 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21968.9 LOAD: AVG 0.300031 MAX 0.316509 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21969 LDB: =============== DONE WITH MIGRATION ================ 21969 Info: useSync: 1 useProxySync: 0 PRESSURE: 45056000 441.997 -329.508 -35.5173 -329.508 390.588 102.296 -35.5173 102.296 316.279 GPRESSURE: 45056000 412.109 -240.671 -124.085 -113.525 448.012 78.5333 28.352 260.35 246.306 PRESSAVG: 45056000 49.6341 -60.612 -6.22083 -60.612 -54.4512 -27.641 -6.22083 -27.641 -3.54082 GPRESSAVG: 45056000 48.8221 -59.7611 -9.77265 -60.0885 -52.8356 -27.2879 -5.12264 -26.7541 -3.91726 TIMING: 45056000 CPU: 21967.5, 0.00851998/step Wall: 21967.5, 0.00851999/step, 11.7008 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45056000 1845.9134 10398.3909 6826.4049 76.6986 -68100.3817 -438.8215 0.0000 0.0000 21927.1001 -27464.6953 309.9108 -49391.7954 -27290.7043 309.2589 382.9549 368.8091 310962.7727 -2.7860 -2.6436 PRESSURE: 45056500 200.071 189.422 -313.011 189.422 -182.068 -427.116 -313.011 -427.116 258.12 GPRESSURE: 45056500 294.574 119.286 -257.124 80.191 -265.098 -269.174 -73.6359 -498.415 296.376 PRESSAVG: 45056500 52.0665 -80.62 -88.0339 -80.62 -99.9451 89.7351 -88.0339 89.7351 -17.1912 GPRESSAVG: 45056500 52.2057 -82.4318 -89.1334 -79.8693 -99.4218 89.6846 -89.2561 89.1475 -15.7242 TIMING: 45056500 CPU: 21971.7, 0.00846478/step Wall: 21971.7, 0.00846478/step, 11.6238 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45056500 1824.9562 10324.8885 6823.7170 86.2395 -67938.7194 -484.4610 0.0000 0.0000 21996.9955 -27366.3836 310.8987 -49363.3791 -27193.8910 309.9784 92.0413 108.6173 311904.0108 -21.6899 -20.9801 PRESSURE: 45057000 100.036 -242.925 261.29 -242.925 367.006 441.943 261.29 441.943 436.876 GPRESSURE: 45057000 102.988 -272.288 371.418 -254.662 390.421 491.77 282.582 380.514 459.292 PRESSAVG: 45057000 46.7124 -53.8433 -62.4772 -53.8433 -34.3892 -49.2907 -62.4772 -49.2907 27.0425 GPRESSAVG: 45057000 47.5132 -51.976 -62.929 -53.8634 -35.9859 -49.3498 -62.4811 -47.9986 26.596 TIMING: 45057000 CPU: 21976, 0.00852884/step Wall: 21976, 0.00852884/step, 11.7106 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45057000 1841.7735 10446.4222 6791.8199 74.1908 -67844.5103 -488.3174 0.0000 0.0000 21940.9790 -27237.6424 310.1069 -49178.6214 -27063.1778 310.4166 301.3057 317.5670 311376.7743 13.1219 12.7078 PRESSURE: 45057500 -820.402 -165.387 145.644 -165.387 -28.3173 -499.107 145.644 -499.107 -57.3138 GPRESSURE: 45057500 -857.473 -29.3083 399.702 -269.783 47.2861 -410.817 -87.4535 -347.665 -38.7356 PRESSAVG: 45057500 -13.4488 -48.512 -22.2335 -48.512 -16.5779 19.5173 -22.2335 19.5173 -13.8022 GPRESSAVG: 45057500 -13.5121 -47.2828 -21.8395 -48.791 -18.5559 18.2737 -23.8203 20.1316 -11.9937 TIMING: 45057500 CPU: 21980.2, 0.00848079/step Wall: 21980.2, 0.00848079/step, 11.6434 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45057500 1900.5817 10410.1899 6828.7942 87.8240 -67775.2301 -717.0744 0.0000 0.0000 21910.9480 -27353.9667 309.6825 -49264.9147 -27187.9188 311.3379 -302.0112 -282.9740 310834.3419 -14.6096 -14.6873 LDB: ============= START OF LOAD BALANCING ============== 21982.2 LDB: ============== END OF LOAD BALANCING =============== 21982.2 LDB: =============== DONE WITH MIGRATION ================ 21982.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21982.5 LDB: Largest compute 2961 load 0.045716 is 15.2% of average load 0.301128 LDB: Average compute 0.010264 is 3.4% of average load 0.301128 LDB: TIME 21982.5 LOAD: AVG 0.301128 MAX 0.330456 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21982.5 LOAD: AVG 0.301128 MAX 0.330456 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21982.5 LOAD: AVG 0.301128 MAX 0.317646 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21982.6 LDB: =============== DONE WITH MIGRATION ================ 21982.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45058000 47.5428 -88.6702 -252.173 -88.6702 -391.433 107.709 -252.173 107.709 -109.334 GPRESSURE: 45058000 29.149 -247.404 -177.906 -56.8534 -460.193 18.2971 -124.32 94.1193 -34.4685 PRESSAVG: 45058000 40.477 -66.4038 62.0355 -66.4038 -47.2807 56.46 62.0355 56.46 -10.4503 GPRESSAVG: 45058000 40.1417 -69.0128 61.2122 -66.7609 -47.7276 55.8419 62.736 56.4871 -11.3653 TIMING: 45058000 CPU: 21984.5, 0.00850653/step Wall: 21984.5, 0.00850653/step, 11.6776 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45058000 1863.5356 10408.9236 6878.3984 88.1940 -67866.7597 -755.8854 0.0000 0.0000 22051.9888 -27331.6047 311.6759 -49383.5935 -27164.5462 310.4227 -151.0748 -155.1708 310383.1301 -5.7513 -6.3171 PRESSURE: 45058500 -572.111 -156.14 -221.561 -156.14 -152.302 -212.958 -221.561 -212.958 -165.321 GPRESSURE: 45058500 -516.666 5.04511 -83.5308 -15.1273 -244.812 -297.965 -307.85 -285.626 -114.42 PRESSAVG: 45058500 -7.18246 -11.5443 2.24875 -11.5443 -7.32607 -26.4796 2.24875 -26.4796 -40.0916 GPRESSAVG: 45058500 -7.11999 -10.7893 -1.4052 -12.0406 -7.07709 -25.2321 1.94433 -25.3711 -39.5549 TIMING: 45058500 CPU: 21988.7, 0.00843021/step Wall: 21988.7, 0.00843021/step, 11.5716 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45058500 1863.9925 10318.9773 6756.2351 72.7643 -67877.5668 -629.6338 0.0000 0.0000 21974.3178 -27520.9136 310.5782 -49495.2314 -27347.1967 310.4182 -296.5780 -291.9660 310915.4071 -18.2000 -17.9173 PRESSURE: 45059000 -216.446 -364.234 -32.5673 -364.234 -988.305 -257.321 -32.5673 -257.321 -503.051 GPRESSURE: 45059000 -101.68 -272.476 5.14415 -273.433 -1094.77 -225.488 89.5869 -238.005 -465.379 PRESSAVG: 45059000 40.4571 -43.1828 28.1865 -43.1828 15.133 45.6785 28.1865 45.6785 5.6117 GPRESSAVG: 45059000 39.5529 -43.49 27.9483 -43.1749 14.4695 44.3291 27.868 46.3144 6.72103 TIMING: 45059000 CPU: 21992.9, 0.00848327/step Wall: 21992.9, 0.00848327/step, 11.6433 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45059000 1823.8866 10440.1084 6801.0666 94.8294 -67775.0421 -602.4223 0.0000 0.0000 21935.8110 -27281.7623 310.0339 -49217.5733 -27109.2100 309.0950 -569.2673 -553.9426 309935.4482 20.4006 20.2478 LDB: ============= START OF LOAD BALANCING ============== 21995.8 LDB: ============== END OF LOAD BALANCING =============== 21995.8 LDB: =============== DONE WITH MIGRATION ================ 21995.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21996.1 LDB: Largest compute 2961 load 0.045612 is 15.2% of average load 0.300596 LDB: Average compute 0.010229 is 3.4% of average load 0.300596 LDB: TIME 21996.1 LOAD: AVG 0.300596 MAX 0.326222 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 21996.1 LOAD: AVG 0.300596 MAX 0.326222 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 21996.1 LOAD: AVG 0.300596 MAX 0.316811 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 21996.1 LDB: =============== DONE WITH MIGRATION ================ 21996.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45059500 372.377 -371.48 423.165 -371.48 -301.488 374.613 423.165 374.613 382.221 GPRESSURE: 45059500 385.008 -398.414 366.818 -228.463 -150.975 350.714 292.686 432.8 245.204 PRESSAVG: 45059500 -3.4456 -72.9775 43.8708 -72.9775 32.5325 44.7909 43.8708 44.7909 13.2847 GPRESSAVG: 45059500 -2.27791 -73.4743 43.0033 -72.8813 35.0162 44.1323 42.7157 45.647 10.6299 TIMING: 45059500 CPU: 21997.2, 0.00852927/step Wall: 21997.2, 0.00852927/step, 11.7052 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45059500 1846.0118 10448.0242 6786.0962 95.2147 -67749.8574 -719.2072 0.0000 0.0000 22113.1907 -27180.5270 312.5409 -49293.7177 -27006.7996 310.2826 151.0368 159.7457 310724.0859 14.1239 14.4561 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: 45060000 305.275 -255.019 -181.938 -255.019 -334.672 242.191 -181.938 242.191 51.6401 GPRESSURE: 45060000 205.535 -273.54 -254.155 -371.323 -319.353 304.601 -281.986 192.201 157.162 PRESSAVG: 45060000 -34.8943 -39.572 31.2377 -39.572 28.7792 24.2036 31.2377 24.2036 -12.4561 GPRESSAVG: 45060000 -35.9631 -38.2302 33.6647 -40.2407 28.5342 25.9679 28.492 21.2985 -11.0469 TIMING: 45060000 CPU: 22001.5, 0.00851242/step Wall: 22001.5, 0.00851242/step, 11.6809 hours remaining, 3874.847656 MB of memory 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 1885.0864 10381.4808 6802.8338 88.4387 -67763.0516 -613.2520 0.0000 0.0000 21991.9210 -27226.5430 310.8269 -49218.4640 -27052.1910 310.9874 7.4145 14.4479 309640.4735 -6.1904 -6.1586 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45060000 PRESSURE: 45060500 371.64 -49.8198 250.25 -49.8198 -119.998 135.42 250.25 135.42 -252.769 GPRESSURE: 45060500 352.951 -7.22651 138.252 -182.548 -127.551 294.32 302.56 72.8051 -157.195 PRESSAVG: 45060500 -17.0767 -25.2078 90.4684 -25.2078 22.7577 36.7256 90.4684 36.7256 -3.77022 GPRESSAVG: 45060500 -16.1466 -25.4185 89.3369 -22.4874 21.4667 38.3324 87.4078 39.8542 -3.68598 TIMING: 45060500 CPU: 22005.7, 0.00846707/step Wall: 22005.7, 0.00846707/step, 11.6175 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45060500 1886.0100 10336.2351 6834.9820 88.1609 -67746.1971 -806.2728 0.0000 0.0000 21868.3192 -27538.7626 309.0800 -49407.0819 -27368.7897 310.7809 -0.3754 22.7352 310093.4934 0.6369 0.5447 LDB: ============= START OF LOAD BALANCING ============== 22009.4 LDB: ============== END OF LOAD BALANCING =============== 22009.4 LDB: =============== DONE WITH MIGRATION ================ 22009.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22009.7 LDB: Largest compute 2961 load 0.043813 is 14.6% of average load 0.300428 LDB: Average compute 0.010274 is 3.4% of average load 0.300428 LDB: TIME 22009.7 LOAD: AVG 0.300428 MAX 0.327185 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22009.7 LOAD: AVG 0.300428 MAX 0.327185 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22009.7 LOAD: AVG 0.300428 MAX 0.316939 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22009.7 LDB: =============== DONE WITH MIGRATION ================ 22009.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45061000 85.1596 -353.436 119.302 -353.436 122.975 192.437 119.302 192.437 -157.881 GPRESSURE: 45061000 50.7455 -370.543 162.846 -237.195 169.941 209.831 25.6157 98.2232 -170.551 PRESSAVG: 45061000 -38.852 -25.7197 65.2929 -25.7197 25.4809 43.6244 65.2929 43.6244 -24.8874 GPRESSAVG: 45061000 -37.6673 -28.4204 65.6894 -24.904 24.9996 44.0454 65.5353 42.5457 -24.5137 TIMING: 45061000 CPU: 22010, 0.00854332/step Wall: 22010, 0.00854331/step, 11.721 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45061000 1834.7016 10216.0046 6835.9351 87.1566 -67821.6484 -745.2933 0.0000 0.0000 21938.0704 -27655.0733 310.0658 -49593.1437 -27479.5491 308.1225 16.7512 16.7116 309098.1305 -12.7528 -12.3938 PRESSURE: 45061500 -74.7235 69.2911 94.7877 69.2911 -63.1603 -129.255 94.7877 -129.255 196.595 GPRESSURE: 45061500 16.9842 -135.438 37.4396 99.8828 -144.024 -168.688 116.651 -262.111 264.45 PRESSAVG: 45061500 -15.076 -101.292 -29.8158 -101.292 7.2936 17.9505 -29.8158 17.9505 -20.7016 GPRESSAVG: 45061500 -14.8304 -101.606 -30.9555 -101.641 8.93001 15.5201 -28.7989 18.6186 -20.0998 TIMING: 45061500 CPU: 22014.2, 0.00848708/step Wall: 22014.2, 0.00848708/step, 11.6426 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45061500 1913.2666 10127.0331 6881.5219 71.6565 -67986.8690 -515.8598 0.0000 0.0000 21872.1252 -27637.1256 309.1338 -49509.2508 -27460.5299 308.4747 19.5705 45.8032 310108.4298 -9.4947 -8.6667 PRESSURE: 45062000 355.256 -13.9854 355.295 -13.9854 321.619 258.376 355.295 258.376 692.093 GPRESSURE: 45062000 544.474 -255.286 437.771 317.973 315.115 178.171 276.704 274.464 555.429 PRESSAVG: 45062000 38.5797 -23.4405 0.956963 -23.4405 -16.6391 64.4827 0.956963 64.4827 30.7905 GPRESSAVG: 45062000 37.9268 -21.2275 0.671283 -22.3533 -17.3562 64.4804 -0.859505 65.5462 31.6954 TIMING: 45062000 CPU: 22018.5, 0.00851454/step Wall: 22018.5, 0.00851454/step, 11.6791 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45062000 1832.1337 10329.9393 6812.4342 77.6506 -68157.6968 -457.0655 0.0000 0.0000 21908.6142 -27653.9903 309.6495 -49562.6045 -27481.7469 307.5358 456.3226 471.6727 309582.3441 17.5770 17.4220 LDB: ============= START OF LOAD BALANCING ============== 22023 LDB: ============== END OF LOAD BALANCING =============== 22023 LDB: =============== DONE WITH MIGRATION ================ 22023 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22023.3 LDB: Largest compute 2961 load 0.046179 is 15.4% of average load 0.300177 LDB: Average compute 0.010268 is 3.4% of average load 0.300177 LDB: TIME 22023.3 LOAD: AVG 0.300177 MAX 0.331321 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22023.3 LOAD: AVG 0.300177 MAX 0.331321 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22023.3 LOAD: AVG 0.300177 MAX 0.316645 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22023.3 LDB: =============== DONE WITH MIGRATION ================ 22023.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45062500 147.207 -143.218 -358.558 -143.218 291.559 -167.667 -358.558 -167.667 735.367 GPRESSURE: 45062500 139.397 -131.227 -455.533 -200.443 455.679 -149.051 -378.714 -108.3 676.321 PRESSAVG: 45062500 -72.6558 -66.7347 43.4462 -66.7347 -24.5683 -29.9994 43.4462 -29.9994 19.1418 GPRESSAVG: 45062500 -74.5546 -67.696 45.9148 -66.0835 -24.4103 -28.4373 44.3933 -30.7035 18.1523 TIMING: 45062500 CPU: 22022.7, 0.00854617/step Wall: 22022.7, 0.00854617/step, 11.7213 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45062500 1845.8848 10284.9725 6821.4487 70.5879 -67992.5971 -566.9729 0.0000 0.0000 21843.1360 -27693.5401 308.7241 -49536.6760 -27519.3816 309.1969 391.3774 423.7991 310551.6849 -26.0274 -26.9375 PRESSURE: 45063000 -107.898 -355.108 -117.17 -355.108 -102.642 206.337 -117.17 206.337 451.665 GPRESSURE: 45063000 -179.695 -347.31 -83.9232 -469.81 -12.4528 249.234 -164.504 237.208 533.21 PRESSAVG: 45063000 7.23747 -77.2054 8.16016 -77.2054 46.55 63.9824 8.16016 63.9824 9.15598 GPRESSAVG: 45063000 7.02468 -76.6849 9.03248 -79.3105 45.9994 62.3211 8.35164 65.0195 7.96372 TIMING: 45063000 CPU: 22027, 0.008508/step Wall: 22027, 0.008508/step, 11.6678 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45063000 1850.3104 10309.2466 6861.9020 80.3583 -67781.5134 -649.8099 0.0000 0.0000 22117.5293 -27211.9767 312.6023 -49329.5060 -27033.9712 309.8417 80.3750 113.6874 310781.0893 20.9811 20.3293 PRESSURE: 45063500 -553.886 514.593 293.095 514.593 -221.529 -156.196 293.095 -156.196 -228.281 GPRESSURE: 45063500 -511.946 433.222 231.476 531.04 -120.423 -30.583 463.211 -163.233 -252.299 PRESSAVG: 45063500 -30.7891 -88.032 10.1067 -88.032 -18.4776 -25.9794 10.1067 -25.9794 30.8234 GPRESSAVG: 45063500 -30.369 -87.6619 10.5004 -85.0582 -17.1053 -25.9196 12.3184 -27.1858 31.4516 TIMING: 45063500 CPU: 22031.2, 0.00848438/step Wall: 22031.2, 0.00848438/step, 11.6342 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45063500 1871.6001 10354.5190 6861.4900 76.4633 -67946.5760 -631.5604 0.0000 0.0000 21955.8199 -27458.2440 310.3167 -49414.0639 -27276.2848 310.5961 -334.5654 -294.8893 311063.5791 -6.1478 -5.3409 LDB: ============= START OF LOAD BALANCING ============== 22036.6 LDB: ============== END OF LOAD BALANCING =============== 22036.6 LDB: =============== DONE WITH MIGRATION ================ 22036.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22037 LDB: Largest compute 103 load 0.045370 is 15.1% of average load 0.300968 LDB: Average compute 0.010234 is 3.4% of average load 0.300968 LDB: TIME 22037 LOAD: AVG 0.300968 MAX 0.332483 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22037 LOAD: AVG 0.300968 MAX 0.332483 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22037 LOAD: AVG 0.300968 MAX 0.316949 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22037 LDB: =============== DONE WITH MIGRATION ================ 22037 Info: useSync: 1 useProxySync: 0 PRESSURE: 45064000 -547.811 -479.002 -452.221 -479.002 -81.0489 20.8555 -452.221 20.8555 -48.173 GPRESSURE: 45064000 -494.327 -503.312 -501.87 -407.395 -182.073 79.1442 -266.403 18.0014 1.12681 PRESSAVG: 45064000 21.6076 -51.1136 43.1673 -51.1136 10.6689 -22.8865 43.1673 -22.8865 -18.2083 GPRESSAVG: 45064000 21.1213 -55.0078 43.3325 -51.0396 9.66508 -23.3409 41.9002 -20.2932 -17.9579 TIMING: 45064000 CPU: 22035.5, 0.0085658/step Wall: 22035.5, 0.0085658/step, 11.7447 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45064000 1850.9105 10343.4760 6843.5573 78.2470 -67807.5921 -654.6659 0.0000 0.0000 22052.7983 -27293.2688 311.6874 -49346.0671 -27112.3209 309.0924 -225.6775 -225.0911 311681.2135 4.6894 4.2761 PRESSURE: 45064500 456.383 6.25053 246.191 6.25053 304.281 3.60348 246.191 3.60348 473.617 GPRESSURE: 45064500 537.501 -106.845 198.433 -315.317 460.745 -172.574 326.168 5.00678 394.577 PRESSAVG: 45064500 -11.8835 -79.2683 -29.2159 -79.2683 -4.03052 -0.510312 -29.2159 -0.510312 -30.504 GPRESSAVG: 45064500 -11.784 -77.8849 -28.9034 -80.4868 -3.45675 -0.387823 -29.56 -0.637874 -31.9371 TIMING: 45064500 CPU: 22039.8, 0.00847705/step Wall: 22039.8, 0.00847705/step, 11.6218 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45064500 1852.5360 10328.8182 6819.0325 86.7953 -67885.4717 -508.3438 0.0000 0.0000 22036.8968 -27269.7365 311.4626 -49306.6333 -27090.9969 310.5740 411.4267 464.2745 310382.6623 -15.4727 -15.7259 WRITING COORDINATES TO DCD FILE AT STEP 45065000 WRITING COORDINATES TO RESTART FILE AT STEP 45065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45065000 -493.701 -676.052 1.26199 -676.052 452.315 -112.007 1.26199 -112.007 558.999 GPRESSURE: 45065000 -344.562 -660.984 41.1132 -326.2 398.582 97.0932 -78.6762 -221.66 493.208 PRESSAVG: 45065000 -38.1177 -62.5072 12.3479 -62.5072 7.55457 -73.5794 12.3479 -73.5794 8.85695 GPRESSAVG: 45065000 -38.4888 -62.9328 13.7562 -62.1084 3.76538 -73.6401 11.8456 -74.8243 10.7241 TIMING: 45065000 CPU: 22044, 0.00857009/step Wall: 22044, 0.00857009/step, 11.7482 hours remaining, 3874.847656 MB of memory 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 1873.7732 10354.3745 6889.4612 86.9153 -67709.6580 -649.4308 0.0000 0.0000 22010.2086 -27144.3559 311.0854 -49154.5645 -26971.9235 311.5838 172.5377 182.4091 311406.6372 -7.2354 -7.9998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45065000 PRESSURE: 45065500 323.644 549.904 60.2468 549.904 -234.584 -243.362 60.2468 -243.362 277.73 GPRESSURE: 45065500 266.726 273.211 166.089 377.693 -0.71169 -321.966 -167.064 -37.7324 176.541 PRESSAVG: 45065500 0.965732 -78.6597 -55.6023 -78.6597 25.2929 -62.949 -55.6023 -62.949 18.0018 GPRESSAVG: 45065500 0.206007 -78.5769 -58.279 -79.3862 28.1514 -62.1167 -59.489 -61.2297 17.2441 TIMING: 45065500 CPU: 22048.3, 0.00856175/step Wall: 22048.3, 0.00856175/step, 11.7355 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45065500 1810.1485 10324.9147 6834.7689 86.4485 -67928.4482 -574.8181 0.0000 0.0000 22146.2943 -27300.6914 313.0088 -49446.9857 -27122.9869 310.9253 122.2633 147.5184 310831.0066 14.7535 15.2005 LDB: ============= START OF LOAD BALANCING ============== 22050.3 LDB: ============== END OF LOAD BALANCING =============== 22050.3 LDB: =============== DONE WITH MIGRATION ================ 22050.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22050.6 LDB: Largest compute 2961 load 0.046178 is 15.4% of average load 0.299395 LDB: Average compute 0.010239 is 3.4% of average load 0.299395 LDB: TIME 22050.6 LOAD: AVG 0.299395 MAX 0.322915 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22050.6 LOAD: AVG 0.299395 MAX 0.322915 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22050.6 LOAD: AVG 0.299395 MAX 0.315521 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22050.6 LDB: =============== DONE WITH MIGRATION ================ 22050.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45066000 -130.502 -5.69616 -268.808 -5.69616 627.48 -30.8271 -268.808 -30.8271 132.675 GPRESSURE: 45066000 21.5468 13.551 -67.535 -97.8424 435.504 -108.783 -60.5962 22.6265 256.552 PRESSAVG: 45066000 -14.9516 -14.3791 32.8663 -14.3791 35.0608 -70.9499 32.8663 -70.9499 -7.72138 GPRESSAVG: 45066000 -15.6234 -12.6239 34.3233 -14.7035 35.6429 -71.4488 32.5841 -67.4203 -7.99115 TIMING: 45066000 CPU: 22052.6, 0.00851073/step Wall: 22052.6, 0.00851073/step, 11.6644 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45066000 1848.2608 10435.8222 6880.6565 76.0435 -67766.0876 -613.3579 0.0000 0.0000 21913.3029 -27225.3595 309.7158 -49138.6624 -27059.8275 311.6911 209.8842 237.8676 309691.3689 4.1292 4.0094 PRESSURE: 45066500 176.876 -11.5012 -105.692 -11.5012 341.445 -196.56 -105.692 -196.56 -183.337 GPRESSURE: 45066500 182.295 85.7982 -31.0355 -330.155 269.287 -186.706 -226.053 -55.9879 -73.74 PRESSAVG: 45066500 -22.0377 -60.8003 37.7675 -60.8003 31.6509 22.3242 37.7675 22.3242 -26.0328 GPRESSAVG: 45066500 -23.3092 -60.357 38.1832 -60.7404 31.9496 22.5037 38.6956 21.0831 -24.9259 TIMING: 45066500 CPU: 22056.8, 0.00849959/step Wall: 22056.8, 0.00849959/step, 11.648 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45066500 1876.2373 10351.6415 6799.2789 86.9065 -67882.4696 -544.2712 0.0000 0.0000 22036.4744 -27276.2021 311.4567 -49312.6765 -27105.2197 311.1945 111.6615 125.9474 309408.9948 -5.4732 -5.4285 PRESSURE: 45067000 -139.225 -90.182 -528.116 -90.182 -396.412 112.004 -528.116 112.004 66.3558 GPRESSURE: 45067000 12.9179 -206.275 -278.564 -276.346 -436.052 44.1087 -569.793 105.344 -4.79142 PRESSAVG: 45067000 -22.1099 -53.2244 -64.7819 -53.2244 -18.3482 -71.8053 -64.7819 -71.8053 22.0599 GPRESSAVG: 45067000 -18.6298 -53.8755 -66.5736 -53.0667 -19.8965 -69.7113 -62.3619 -70.0216 19.7797 TIMING: 45067000 CPU: 22061.1, 0.00850971/step Wall: 22061.1, 0.00850971/step, 11.6607 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45067000 1916.3845 10374.9475 6831.4068 89.9774 -67946.1413 -652.1534 0.0000 0.0000 21822.3671 -27563.2114 308.4305 -49385.5785 -27384.1309 310.4075 -156.4269 -142.6418 310010.1013 -6.1328 -6.2489 LDB: ============= START OF LOAD BALANCING ============== 22063.9 LDB: ============== END OF LOAD BALANCING =============== 22063.9 LDB: =============== DONE WITH MIGRATION ================ 22063.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22064.2 LDB: Largest compute 2961 load 0.045350 is 15.0% of average load 0.302756 LDB: Average compute 0.010303 is 3.4% of average load 0.302756 LDB: TIME 22064.2 LOAD: AVG 0.302756 MAX 0.324476 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22064.2 LOAD: AVG 0.302756 MAX 0.324476 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22064.3 LOAD: AVG 0.302756 MAX 0.319146 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22064.3 LDB: =============== DONE WITH MIGRATION ================ 22064.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45067500 74.415 78.6099 36.6674 78.6099 118.156 -92.7587 36.6674 -92.7587 -70.732 GPRESSURE: 45067500 13.5165 224.074 24.3809 263.661 196.396 30.0151 -226.575 -74.9991 35.7879 PRESSAVG: 45067500 54.8259 1.81693 28.5338 1.81693 -25.2629 8.50749 28.5338 8.50749 -7.60162 GPRESSAVG: 45067500 53.0912 2.45417 27.8967 3.10738 -23.5282 7.96904 27.1284 8.49614 -8.72739 TIMING: 45067500 CPU: 22065.4, 0.00853923/step Wall: 22065.4, 0.00853923/step, 11.6999 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45067500 1870.9077 10253.6598 6887.4585 96.7429 -67767.2952 -701.5169 0.0000 0.0000 21965.0015 -27395.0417 310.4465 -49360.0431 -27225.8882 309.5614 40.6129 81.9002 309986.2442 7.3204 6.9452 PRESSURE: 45068000 92.8722 -110.228 73.9344 -110.228 -555.729 65.095 73.9344 65.095 87.0423 GPRESSURE: 45068000 133.495 -222.979 178.191 62.7949 -515.878 56.6391 -28.2125 41.6014 65.5959 PRESSAVG: 45068000 61.0586 1.33002 42.0098 1.33002 3.90006 47.1031 42.0098 47.1031 -11.5331 GPRESSAVG: 45068000 60.6614 2.52591 40.6059 0.976209 3.81244 47.1631 40.9785 48.4847 -10.5721 TIMING: 45068000 CPU: 22069.6, 0.00845501/step Wall: 22069.6, 0.00845501/step, 11.5834 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45068000 1844.2221 10349.4611 6807.8833 84.5787 -67838.1427 -560.2490 0.0000 0.0000 22125.4388 -27186.8078 312.7140 -49312.2466 -27009.8224 311.3897 -125.2714 -105.5955 310374.5500 17.8085 17.9673 PRESSURE: 45068500 12.8683 198.957 -356.368 198.957 -257.505 -73.3846 -356.368 -73.3846 66.9502 GPRESSURE: 45068500 -78.1726 218.682 -391.49 162.566 -153.248 67.3231 -454.185 -172.339 142.111 PRESSAVG: 45068500 -25.2587 -75.6837 -43.6155 -75.6837 -29.948 -4.20319 -43.6155 -4.20319 -6.9023 GPRESSAVG: 45068500 -24.8043 -74.5817 -39.7726 -75.3035 -30.8699 -4.92501 -44.4025 -5.50155 -6.847 TIMING: 45068500 CPU: 22073.9, 0.0085543/step Wall: 22073.9, 0.0085543/step, 11.7182 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45068500 1853.9146 10412.3447 6815.4319 75.2081 -67755.0323 -752.5124 0.0000 0.0000 21959.7091 -27390.9363 310.3717 -49350.6454 -27221.8018 311.2333 -59.2287 -29.7699 310000.2861 -20.7030 -20.8404 LDB: ============= START OF LOAD BALANCING ============== 22077.5 LDB: ============== END OF LOAD BALANCING =============== 22077.5 LDB: =============== DONE WITH MIGRATION ================ 22077.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22077.9 LDB: Largest compute 2939 load 0.043501 is 14.5% of average load 0.300378 LDB: Average compute 0.010281 is 3.4% of average load 0.300378 LDB: TIME 22077.9 LOAD: AVG 0.300378 MAX 0.325007 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22077.9 LOAD: AVG 0.300378 MAX 0.325007 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22077.9 LOAD: AVG 0.300378 MAX 0.316645 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22077.9 LDB: =============== DONE WITH MIGRATION ================ 22077.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45069000 -444.9 138.467 -15.5804 138.467 -72.5748 74.7136 -15.5804 74.7136 -206.743 GPRESSURE: 45069000 -389.651 87.3336 -108.67 101.651 -88.123 57.0688 -36.9387 52.2664 -251.36 PRESSAVG: 45069000 -22.8971 -70.626 63.1157 -70.626 88.8441 28.2048 63.1157 28.2048 -21.5342 GPRESSAVG: 45069000 -21.9507 -70.5933 62.7299 -70.3597 87.6645 27.2187 62.3873 28.4271 -22.4984 TIMING: 45069000 CPU: 22078.1, 0.00854724/step Wall: 22078.1, 0.00854724/step, 11.7073 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45069000 1869.3120 10375.3836 6800.6334 80.7942 -67708.0373 -712.4892 0.0000 0.0000 21780.7928 -27513.6104 307.8429 -49294.4032 -27348.4825 309.8132 -241.4060 -243.0449 310280.4139 14.8043 14.4051 PRESSURE: 45069500 127.267 242.499 186.797 242.499 164 114.335 186.797 114.335 231.677 GPRESSURE: 45069500 103.037 102.201 274.961 367.26 289.753 114.628 219.45 63.8147 238.254 PRESSAVG: 45069500 3.15883 -62.524 11.5421 -62.524 -10.7332 48.2796 11.5421 48.2796 9.24596 GPRESSAVG: 45069500 4.22297 -65.1477 11.3617 -62.7128 -9.77121 47.8182 13.672 48.5872 7.74249 TIMING: 45069500 CPU: 22082.4, 0.00852778/step Wall: 22082.4, 0.00852779/step, 11.6795 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45069500 1834.0423 10188.2105 6856.0567 73.0788 -67735.3614 -772.7586 0.0000 0.0000 21987.4845 -27569.2472 310.7642 -49556.7317 -27374.3234 309.5381 174.3145 210.3480 309660.7252 0.5572 0.7314 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 -542.1 -240.017 -582.792 -240.017 -322.863 -248.966 -582.792 -248.966 74.2998 GPRESSURE: 45070000 -599.988 -309.457 -503.78 30.8797 -177.246 -199.377 -332.7 -53.1256 44.9038 PRESSAVG: 45070000 -22.7811 3.04597 7.36076 3.04597 36.1339 22.2094 7.36076 22.2094 1.47528 GPRESSAVG: 45070000 -23.6008 4.98907 5.44702 2.62887 35.4829 24.9928 10.0207 22.6501 1.70105 TIMING: 45070000 CPU: 22086.7, 0.00855331/step Wall: 22086.7, 0.00855331/step, 11.7133 hours remaining, 3874.847656 MB of memory 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 1872.6652 10209.7472 6825.8139 89.3398 -67766.1826 -777.4623 0.0000 0.0000 21884.3512 -27661.7275 309.3066 -49546.0787 -27490.3170 309.1275 -263.5544 -244.1101 311072.0771 4.9427 4.5277 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45070000 LDB: ============= START OF LOAD BALANCING ============== 22091.2 LDB: ============== END OF LOAD BALANCING =============== 22091.2 LDB: =============== DONE WITH MIGRATION ================ 22091.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22091.5 LDB: Largest compute 1532 load 0.041448 is 13.8% of average load 0.301063 LDB: Average compute 0.010239 is 3.4% of average load 0.301063 LDB: TIME 22091.5 LOAD: AVG 0.301063 MAX 0.332181 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22091.5 LOAD: AVG 0.301063 MAX 0.332181 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22091.5 LOAD: AVG 0.301063 MAX 0.317542 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22091.5 LDB: =============== DONE WITH MIGRATION ================ 22091.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45070500 560.756 -137.324 -97.6567 -137.324 40.7138 -205.251 -97.6567 -205.251 -113.384 GPRESSURE: 45070500 514.229 -206.476 -140.89 -31.1088 199.986 -172.446 24.2868 -213.726 -142.97 PRESSAVG: 45070500 -42.2723 -84.085 -59.3511 -84.085 16.7381 9.23183 -59.3511 9.23183 -15.8211 GPRESSAVG: 45070500 -42.0568 -86.1958 -57.6411 -83.6852 14.5032 7.00091 -60.0046 7.817 -14.8582 TIMING: 45070500 CPU: 22090.9, 0.00851921/step Wall: 22090.9, 0.00851921/step, 11.6654 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45070500 1766.2101 10209.9198 6831.4718 80.4974 -67622.3037 -620.6478 0.0000 0.0000 22075.5623 -27279.2899 312.0091 -49354.8522 -27105.5100 309.6928 162.6951 190.4151 310823.7417 -13.7851 -14.1373 PRESSURE: 45071000 -295.329 53.7512 -87.78 53.7512 -255.901 218.55 -87.78 218.55 -106.354 GPRESSURE: 45071000 -327.359 90.3769 27.0924 20.2412 -65.2664 155.204 -35.8211 207.737 -116.874 PRESSAVG: 45071000 -6.64235 -90.864 30.6679 -90.864 -9.13609 -63.5183 30.6679 -63.5183 18.3669 GPRESSAVG: 45071000 -6.45773 -92.1408 30.9712 -91.5213 -8.22268 -63.2762 28.3253 -63.4698 19.4613 TIMING: 45071000 CPU: 22095.2, 0.00846713/step Wall: 22095.2, 0.00846713/step, 11.5929 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45071000 1840.0550 10270.9012 6894.1798 83.7225 -67864.8860 -635.1049 0.0000 0.0000 22107.9329 -27303.1995 312.4666 -49411.1325 -27134.1317 311.3955 -219.1945 -169.8332 310499.9020 0.8628 1.5936 PRESSURE: 45071500 -153.633 -189.456 -177.236 -189.456 -327.52 20.0264 -177.236 20.0264 136.784 GPRESSURE: 45071500 -34.0317 -165.507 -194.259 -108.005 -200.396 -95.0477 -374.442 156.31 -35.9754 PRESSAVG: 45071500 22.4448 -47.863 54.4371 -47.863 -42.1676 -87.568 54.4371 -87.568 -10.6747 GPRESSAVG: 45071500 23.4459 -49.9691 53.0517 -45.6164 -44.3139 -85.3233 53.128 -84.7842 -9.78151 TIMING: 45071500 CPU: 22099.4, 0.00853144/step Wall: 22099.4, 0.00853144/step, 11.6798 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45071500 1899.0967 10276.0488 6870.0780 74.5782 -67551.8697 -898.3319 0.0000 0.0000 22016.3398 -27314.0601 311.1721 -49330.3999 -27143.1079 310.7743 -114.7897 -90.1344 310177.3870 -10.1325 -10.2165 LDB: ============= START OF LOAD BALANCING ============== 22104.8 LDB: ============== END OF LOAD BALANCING =============== 22104.8 LDB: =============== DONE WITH MIGRATION ================ 22104.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22105.2 LDB: Largest compute 2961 load 0.045078 is 15.0% of average load 0.301019 LDB: Average compute 0.010275 is 3.4% of average load 0.301019 LDB: TIME 22105.2 LOAD: AVG 0.301019 MAX 0.323621 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22105.2 LOAD: AVG 0.301019 MAX 0.323621 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22105.2 LOAD: AVG 0.301019 MAX 0.31753 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22105.2 LDB: =============== DONE WITH MIGRATION ================ 22105.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45072000 607.674 105.462 -58.2706 105.462 173.684 -102.847 -58.2706 -102.847 578.222 GPRESSURE: 45072000 469.474 192.415 -234.173 68.083 270.324 -50.7934 106.605 15.209 633.324 PRESSAVG: 45072000 -20.5782 -23.1692 30.3177 -23.1692 7.61213 -27.7348 30.3177 -27.7348 -15.9368 GPRESSAVG: 45072000 -21.272 -22.9972 30.1116 -22.6874 9.18916 -30.2442 28.1435 -29.2036 -14.7872 TIMING: 45072000 CPU: 22103.7, 0.00857741/step Wall: 22103.7, 0.00857741/step, 11.7415 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45072000 1861.1622 10270.2446 6793.9704 78.6657 -67529.8983 -840.9932 0.0000 0.0000 22107.9031 -27258.9455 312.4662 -49366.8486 -27083.3658 311.7124 453.1934 457.7075 309271.0006 -9.6343 -8.9567 PRESSURE: 45072500 -50.3597 -37.2668 -190.876 -37.2668 -84.7574 134.293 -190.876 134.293 198.887 GPRESSURE: 45072500 -43.9211 25.0362 -305.079 -79.7184 -200.933 -52.0901 -115.422 119.019 303.007 PRESSAVG: 45072500 -22.5071 -24.9159 -6.74069 -24.9159 11.5056 24.1915 -6.74069 24.1915 2.43045 GPRESSAVG: 45072500 -24.344 -23.6259 -5.57519 -26.1782 10.8503 25.6307 -7.96719 24.3132 4.33021 TIMING: 45072500 CPU: 22108, 0.00861473/step Wall: 22108, 0.00861473/step, 11.7914 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45072500 1861.7526 10359.4714 6793.9998 78.0321 -67657.3608 -778.3900 0.0000 0.0000 22079.5202 -27262.9747 312.0650 -49342.4948 -27095.1349 311.2116 21.2567 19.3843 310589.7749 -2.8570 -3.0545 PRESSURE: 45073000 232.957 -7.69425 309.116 -7.69425 463.777 -82.1048 309.116 -82.1048 -205.294 GPRESSURE: 45073000 142.502 117.081 450.763 -68.4429 537.132 -253.999 123.058 -26.7379 -128.451 PRESSAVG: 45073000 -76.5319 -55.1532 47.9421 -55.1532 56.7314 -5.76251 47.9421 -5.76251 -2.45036 GPRESSAVG: 45073000 -76.6977 -53.021 48.1903 -56.3431 53.9693 -3.83713 49.9598 -4.42123 -2.3237 TIMING: 45073000 CPU: 22112.3, 0.00851157/step Wall: 22112.3, 0.00851157/step, 11.649 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45073000 1837.8717 10364.7221 6823.8974 83.4909 -67607.2686 -617.9192 0.0000 0.0000 21909.4543 -27205.7514 309.6614 -49115.2057 -27032.0191 310.6044 163.8135 183.7274 311477.4964 -7.4170 -8.3507 PRESSURE: 45073500 494.651 -607.251 -33.5327 -607.251 69.0855 -70.0081 -33.5327 -70.0081 264.224 GPRESSURE: 45073500 555.993 -552.461 -40.6823 -474.889 49.9187 62.6491 -25.2899 -197.67 321.853 PRESSAVG: 45073500 38.3825 -47.3678 44.124 -47.3678 63.5638 5.07916 44.124 5.07916 23.1657 GPRESSAVG: 45073500 38.1239 -48.5932 43.2111 -47.0324 64.1172 4.56355 44.3554 4.54837 21.1568 TIMING: 45073500 CPU: 22116.6, 0.00859835/step Wall: 22116.6, 0.00859835/step, 11.7666 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45073500 1828.9707 10305.2210 6804.9026 78.9647 -67685.8065 -742.7206 0.0000 0.0000 22126.9242 -27283.5439 312.7350 -49410.4680 -27108.4555 310.8769 275.9867 309.2550 309825.3741 41.7040 41.1326 LDB: ============= START OF LOAD BALANCING ============== 22118.6 LDB: ============== END OF LOAD BALANCING =============== 22118.6 LDB: =============== DONE WITH MIGRATION ================ 22118.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22118.9 LDB: Largest compute 2961 load 0.046749 is 15.5% of average load 0.301464 LDB: Average compute 0.010278 is 3.4% of average load 0.301464 LDB: TIME 22118.9 LOAD: AVG 0.301464 MAX 0.325234 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22118.9 LOAD: AVG 0.301464 MAX 0.325234 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22118.9 LOAD: AVG 0.301464 MAX 0.317525 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22118.9 LDB: =============== DONE WITH MIGRATION ================ 22118.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45074000 127.711 -189.429 -554.954 -189.429 -171.057 12.3068 -554.954 12.3068 -518.499 GPRESSURE: 45074000 -14.4545 -164.467 -637.638 -390.167 -70.2446 -128.79 -398.247 188.595 -449.218 PRESSAVG: 45074000 38.0748 -64.1445 6.11639 -64.1445 45.7926 -6.26234 6.11639 -6.26234 9.9932 GPRESSAVG: 45074000 37.8753 -64.9517 6.72802 -65.3727 42.983 -8.49673 5.33106 -6.606 10.3136 TIMING: 45074000 CPU: 22120.8, 0.00850285/step Wall: 22120.8, 0.00850285/step, 11.6347 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45074000 1889.7939 10422.9941 6893.6403 82.9351 -68027.0699 -616.3905 0.0000 0.0000 21924.6795 -27429.4175 309.8766 -49354.0970 -27256.7145 310.7507 -187.2815 -177.9724 310713.3826 31.2868 30.3906 PRESSURE: 45074500 -510.611 -250.232 129.326 -250.232 -606.631 203.686 129.326 203.686 -481.646 GPRESSURE: 45074500 -510.603 -226.363 72.8857 -95.67 -495.353 172.203 307.22 370.287 -543.356 PRESSAVG: 45074500 -12.8968 8.22918 9.39543 8.22918 62.6881 8.0879 9.39543 8.0879 -12.7118 GPRESSAVG: 45074500 -12.5357 7.74284 6.52638 7.45819 61.5674 9.64257 11.3599 8.60453 -13.5104 TIMING: 45074500 CPU: 22125.1, 0.00846478/step Wall: 22125.1, 0.00846478/step, 11.5815 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45074500 1857.1923 10404.4933 6873.9136 73.0536 -67575.3995 -690.6008 0.0000 0.0000 21859.8565 -27197.4910 308.9604 -49057.3475 -27025.0276 310.2095 -532.9628 -516.4373 311220.9568 12.3598 11.8404 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 297.814 -87.4651 -172.264 -87.4651 45.2672 -185.82 -172.264 -185.82 254.538 GPRESSURE: 45075000 374.5 -255.799 -216.871 -191.218 62.6147 -163.581 -343.519 7.53832 185.38 PRESSAVG: 45075000 -77.8049 -19.1877 24.0355 -19.1877 20.7312 -39.2799 24.0355 -39.2799 -6.08877 GPRESSAVG: 45075000 -77.5756 -19.8473 23.3475 -21.1722 20.4751 -40.1568 25.8367 -40.064 -5.84327 TIMING: 45075000 CPU: 22129.3, 0.00853858/step Wall: 22129.3, 0.00853858/step, 11.6812 hours remaining, 3874.847656 MB of memory 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 1871.4788 10345.1419 6900.1758 78.8914 -67669.8307 -502.7967 0.0000 0.0000 22221.1890 -26755.7506 314.0673 -48976.9395 -26585.3029 311.1408 199.2065 207.4983 312367.7102 -21.0542 -20.9812 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45075000 LDB: ============= START OF LOAD BALANCING ============== 22132.3 LDB: ============== END OF LOAD BALANCING =============== 22132.3 LDB: =============== DONE WITH MIGRATION ================ 22132.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22132.7 LDB: Largest compute 2961 load 0.044297 is 14.8% of average load 0.300215 LDB: Average compute 0.010235 is 3.4% of average load 0.300215 LDB: TIME 22132.7 LOAD: AVG 0.300215 MAX 0.32634 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22132.7 LOAD: AVG 0.300215 MAX 0.32634 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22132.7 LOAD: AVG 0.300215 MAX 0.316574 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22132.7 LDB: =============== DONE WITH MIGRATION ================ 22132.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45075500 160.833 -112.426 130.052 -112.426 148.155 -164.85 130.052 -164.85 750.073 GPRESSURE: 45075500 265.966 135.342 50.676 -171.971 172.247 -49.6801 160.746 -143.625 682.034 PRESSAVG: 45075500 23.0067 -22.3658 45.9979 -22.3658 -43.387 8.48415 45.9979 8.48415 25.8616 GPRESSAVG: 45075500 21.1628 -22.353 47.8273 -21.1351 -41.5498 8.76204 46.3154 8.60077 28.3015 TIMING: 45075500 CPU: 22133.8, 0.0088649/step Wall: 22133.8, 0.00886489/step, 12.1264 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45075500 1844.8945 10320.5934 6881.0135 91.9925 -67831.1729 -510.2251 0.0000 0.0000 22133.4248 -27069.4793 312.8269 -49202.9042 -26889.5289 311.4651 353.0202 373.4154 311171.8672 1.8271 2.6382 PRESSURE: 45076000 -549.602 36.4347 -265.074 36.4347 -475.806 259.38 -265.074 259.38 -194.727 GPRESSURE: 45076000 -531.116 68.1704 -279.456 -87.2446 -513.082 134.914 -298.952 172.984 -151.934 PRESSAVG: 45076000 37.3161 0.72514 13.4324 0.72514 -36.6363 22.3405 13.4324 22.3405 8.2507 GPRESSAVG: 45076000 39.1678 2.46563 11.648 0.4893 -36.2661 21.5809 13.0624 21.7764 7.84167 TIMING: 45076000 CPU: 22138, 0.0084898/step Wall: 22138, 0.0084898/step, 11.6122 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45076000 1950.1266 10487.7686 6920.7757 82.1459 -67623.5288 -668.1910 0.0000 0.0000 21888.8637 -26962.0393 309.3704 -48850.9030 -26794.9471 312.3331 -406.7116 -398.7106 311800.3329 2.9768 3.5811 PRESSURE: 45076500 134.876 -181.1 202.5 -181.1 56.1049 -235.014 202.5 -235.014 -360.737 GPRESSURE: 45076500 -48.1253 -134.459 134.644 17.4874 161.223 -185.519 117.882 -174.529 -236.364 PRESSAVG: 45076500 16.9843 -58.5555 15.9228 -58.5555 -75.7044 -52.4293 15.9228 -52.4293 -15.14 GPRESSAVG: 45076500 17.4926 -56.1483 14.9539 -59.497 -75.5219 -51.2702 15.9499 -52.0898 -14.206 TIMING: 45076500 CPU: 22142.2, 0.00844193/step Wall: 22142.2, 0.00844193/step, 11.5455 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45076500 1901.0063 10377.5470 6828.2029 94.3323 -67756.1893 -460.0482 0.0000 0.0000 21949.2518 -27065.8973 310.2239 -49015.1491 -26889.7018 311.5202 -56.5854 -41.0888 312330.0415 -24.6200 -24.0784 LDB: ============= START OF LOAD BALANCING ============== 22145.9 LDB: ============== END OF LOAD BALANCING =============== 22145.9 LDB: =============== DONE WITH MIGRATION ================ 22145.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22146.2 LDB: Largest compute 1532 load 0.042356 is 14.1% of average load 0.300343 LDB: Average compute 0.010262 is 3.4% of average load 0.300343 LDB: TIME 22146.2 LOAD: AVG 0.300343 MAX 0.32195 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22146.2 LOAD: AVG 0.300343 MAX 0.32195 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22146.2 LOAD: AVG 0.300343 MAX 0.316581 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22146.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22146.2 PRESSURE: 45077000 138.069 101.5 -393.171 101.5 -306.409 145.385 -393.171 145.385 -629.817 GPRESSURE: 45077000 76.1878 219.492 -493.273 63.3027 -352.144 163.599 -362.254 113.992 -453.532 PRESSAVG: 45077000 6.70137 -37.6353 30.913 -37.6353 -22.7763 -27.944 30.913 -27.944 2.78778 GPRESSAVG: 45077000 6.03606 -36.3136 30.2164 -35.5514 -23.3503 -28.5153 33.0128 -28.0347 1.8858 TIMING: 45077000 CPU: 22146.5, 0.00848435/step Wall: 22146.5, 0.00848435/step, 11.6023 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45077000 1861.9220 10452.8462 6815.6449 79.2773 -67674.3335 -834.5720 0.0000 0.0000 22117.5748 -27181.6402 312.6029 -49299.2150 -27007.0026 310.9954 -266.0526 -243.1630 310395.2725 -4.4290 -5.1428 PRESSURE: 45077500 -141.605 -256.909 67.357 -256.909 -452.144 161.833 67.357 161.833 673.217 GPRESSURE: 45077500 -150.896 -159.193 173.71 -164.662 -412.156 161.633 37.7085 -14.2131 700.79 PRESSAVG: 45077500 -15.5436 -61.4435 -3.39887 -61.4435 17.4601 25.8731 -3.39887 25.8731 -7.09827 GPRESSAVG: 45077500 -14.7529 -62.0131 -2.15748 -62.7401 17.7823 23.3981 -4.108 28.3708 -7.0046 TIMING: 45077500 CPU: 22150.7, 0.00845384/step Wall: 22150.7, 0.00845384/step, 11.5594 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45077500 1846.0129 10416.1151 6929.5305 84.4543 -68043.5218 -416.5353 0.0000 0.0000 22054.0344 -27129.9099 311.7048 -49183.9443 -26953.9519 311.5456 26.4896 45.9130 310908.1089 -1.7273 -1.3251 PRESSURE: 45078000 -299.956 -370.525 -378.872 -370.525 -610.311 -219.213 -378.872 -219.213 577.546 GPRESSURE: 45078000 -409.734 -351.145 -513.751 -237.11 -466.383 -100.017 -251.579 -131.267 503.121 PRESSAVG: 45078000 0.0398448 -46.4876 -12.316 -46.4876 -29.5665 11.0518 -12.316 11.0518 6.35564 GPRESSAVG: 45078000 -0.762241 -43.2328 -12.4892 -47.09 -29.9364 10.8214 -11.3605 9.60286 4.83508 TIMING: 45078000 CPU: 22154.9, 0.00845997/step Wall: 22154.9, 0.00845997/step, 11.5667 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45078000 1878.9687 10359.5338 6799.2417 77.7714 -67840.8475 -525.5738 0.0000 0.0000 21864.5316 -27386.3740 309.0265 -49250.9056 -27223.7381 310.3181 -110.9072 -124.3320 312353.8792 -7.7237 -8.6212 LDB: ============= START OF LOAD BALANCING ============== 22159.5 LDB: ============== END OF LOAD BALANCING =============== 22159.5 LDB: =============== DONE WITH MIGRATION ================ 22159.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22159.8 LDB: Largest compute 2961 load 0.044642 is 14.9% of average load 0.299345 LDB: Average compute 0.010219 is 3.4% of average load 0.299345 LDB: TIME 22159.8 LOAD: AVG 0.299345 MAX 0.338029 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22159.8 LOAD: AVG 0.299345 MAX 0.338029 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22159.8 LOAD: AVG 0.299345 MAX 0.315764 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22159.8 LDB: =============== DONE WITH MIGRATION ================ 22159.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45078500 -459.494 267.55 246.774 267.55 -135.86 265.761 246.774 265.761 74.005 GPRESSURE: 45078500 -318.189 237.731 265.963 321.772 8.94062 241.545 5.1779 326.751 -132.153 PRESSAVG: 45078500 35.5032 -34.148 -35.2742 -34.148 -53.8691 3.6677 -35.2742 3.6677 -7.10852 GPRESSAVG: 45078500 34.5673 -32.6947 -36.9899 -33.9153 -54.3593 4.89696 -34.666 5.52272 -4.81102 TIMING: 45078500 CPU: 22159.2, 0.00851385/step Wall: 22159.2, 0.00851385/step, 11.6391 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45078500 1851.8974 10268.3583 6850.6587 81.5662 -67815.6554 -525.7277 0.0000 0.0000 21842.4986 -27446.4039 308.7151 -49288.9025 -27274.2803 309.2988 -173.7828 -147.1339 310973.9275 -8.4915 -8.2010 PRESSURE: 45079000 -697.312 -209.882 4.7204 -209.882 174.084 -245.386 4.7204 -245.386 375.047 GPRESSURE: 45079000 -506.2 -139.614 -148.075 -162.146 117.426 -32.5976 71.0466 -228.739 372.718 PRESSAVG: 45079000 21.0733 6.73599 -70.4113 6.73599 -15.6952 -22.2565 -70.4113 -22.2565 15.168 GPRESSAVG: 45079000 22.7168 3.93013 -70.0086 9.04624 -15.8438 -22.206 -71.5413 -24.287 13.9289 TIMING: 45079000 CPU: 22163.4, 0.00846258/step Wall: 22163.4, 0.00846258/step, 11.5679 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45079000 1886.1711 10375.9900 6780.8848 89.2437 -67686.7670 -542.0771 0.0000 0.0000 21812.4878 -27284.0665 308.2909 -49096.5544 -27111.1490 309.7875 -49.3936 -5.3521 311444.4631 6.8487 6.9339 PRESSURE: 45079500 -467.18 92.3698 239.069 92.3698 -422.795 -630.407 239.069 -630.407 1165.66 GPRESSURE: 45079500 -333.421 58.034 101.35 196.772 -546.297 -490.088 128.863 -593.117 1170.99 PRESSAVG: 45079500 47.1513 -10.7469 15.6187 -10.7469 -30.0975 -34.4769 15.6187 -34.4769 7.30311 GPRESSAVG: 45079500 45.5872 -7.60822 16.3908 -12.4641 -30.549 -36.7255 14.1285 -32.3166 8.06303 TIMING: 45079500 CPU: 22167.7, 0.0085175/step Wall: 22167.7, 0.0085175/step, 11.6418 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45079500 1853.9216 10307.7861 6894.4603 78.3678 -67895.4349 -543.4903 0.0000 0.0000 21969.6703 -27334.7192 310.5125 -49304.3894 -27152.3801 311.1022 91.8952 97.0922 310077.4311 8.1190 7.7004 LDB: ============= START OF LOAD BALANCING ============== 22173 LDB: ============== END OF LOAD BALANCING =============== 22173 LDB: =============== DONE WITH MIGRATION ================ 22173 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22173.4 LDB: Largest compute 2961 load 0.044173 is 14.7% of average load 0.300210 LDB: Average compute 0.010227 is 3.4% of average load 0.300210 LDB: TIME 22173.4 LOAD: AVG 0.30021 MAX 0.322101 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22173.4 LOAD: AVG 0.30021 MAX 0.322101 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22173.4 LOAD: AVG 0.30021 MAX 0.316388 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22173.4 LDB: =============== DONE WITH MIGRATION ================ 22173.4 Info: useSync: 1 useProxySync: 0 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 -229.207 -54.5644 306.743 -54.5644 -286.89 411.907 306.743 411.907 167.197 GPRESSURE: 45080000 -196.147 178.698 276.235 52.4221 -183.676 403.496 541.38 364.9 105.959 PRESSAVG: 45080000 1.07751 -25.9669 -26.1551 -25.9669 21.3164 -14.0399 -26.1551 -14.0399 -20.4358 GPRESSAVG: 45080000 2.4277 -25.3442 -25.4354 -23.905 21.8499 -15.9192 -24.5561 -14.0405 -21.3977 TIMING: 45080000 CPU: 22171.9, 0.00851094/step Wall: 22171.9, 0.00851095/step, 11.6316 hours remaining, 3874.847656 MB of memory 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 1854.9376 10210.6511 6867.9453 88.5978 -67628.3932 -644.4035 0.0000 0.0000 22020.4889 -27230.1761 311.2307 -49250.6650 -27060.3906 310.7247 -116.3001 -91.2880 311851.5869 0.6527 0.9600 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45080000 PRESSURE: 45080500 177.583 398.235 -111.134 398.235 -402.451 -295.109 -111.134 -295.109 86.1233 GPRESSURE: 45080500 243.173 294.588 -15.4854 386.491 -396.918 -228.761 -113.538 -229.426 131.422 PRESSAVG: 45080500 32.3186 -41.7666 -50.6849 -41.7666 33.8667 -6.28502 -50.6849 -6.28502 6.67947 GPRESSAVG: 45080500 32.8398 -39.4804 -49.4299 -43.4215 31.7221 -7.25224 -50.4321 -6.9481 9.1112 TIMING: 45080500 CPU: 22176.2, 0.00846154/step Wall: 22176.2, 0.00846154/step, 11.5629 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45080500 1774.2961 10414.7454 6887.3045 89.6672 -67907.1535 -425.3142 0.0000 0.0000 22007.0631 -27159.3914 311.0410 -49166.4545 -26995.7802 310.5524 -46.2484 -7.4409 310287.9428 24.2883 24.5577 PRESSURE: 45081000 -97.0474 -448.488 -27.7961 -448.488 169.792 50.6605 -27.7961 50.6605 -716.718 GPRESSURE: 45081000 -170.448 -511.104 55.5004 -273.449 133.798 94.3121 29.5454 108.941 -505.871 PRESSAVG: 45081000 -6.98699 -2.03725 15.5175 -2.03725 44.9257 17.7801 15.5175 17.7801 18.1096 GPRESSAVG: 45081000 -7.33317 -2.85376 15.8421 -0.590121 45.6343 17.2048 16.4775 18.0992 18.1078 TIMING: 45081000 CPU: 22180.4, 0.00844633/step Wall: 22180.4, 0.00844633/step, 11.541 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45081000 1805.9081 10468.9591 6858.9510 78.9175 -68074.0317 -579.0213 0.0000 0.0000 22076.8507 -27363.4666 312.0273 -49440.3172 -27189.5500 310.3400 -214.6576 -180.8404 310412.7354 18.6828 18.8030 PRESSURE: 45081500 6.66294 -218.79 87.21 -218.79 199.434 -263.237 87.21 -263.237 -54.6498 GPRESSURE: 45081500 34.8256 -129.048 72.4934 -285.457 131.864 -191.957 206.899 -307.251 19.0443 PRESSAVG: 45081500 80.2505 -66.5931 42.1784 -66.5931 -54.792 37.8544 42.1784 37.8544 33.1604 GPRESSAVG: 45081500 79.4442 -65.4963 41.0695 -65.9367 -54.1278 36.5866 41.6935 36.2117 32.9502 TIMING: 45081500 CPU: 22184.6, 0.00846098/step Wall: 22184.6, 0.00846098/step, 11.5598 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45081500 1858.4283 10315.1881 6805.9389 87.5185 -67625.8937 -662.8994 0.0000 0.0000 21946.6615 -27275.0577 310.1873 -49221.7192 -27098.5256 310.7983 50.4824 61.9113 310907.8024 19.5396 19.4222 LDB: ============= START OF LOAD BALANCING ============== 22186.6 LDB: ============== END OF LOAD BALANCING =============== 22186.6 LDB: =============== DONE WITH MIGRATION ================ 22186.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22186.9 LDB: Largest compute 2961 load 0.042116 is 14.0% of average load 0.300520 LDB: Average compute 0.010236 is 3.4% of average load 0.300520 LDB: TIME 22186.9 LOAD: AVG 0.30052 MAX 0.326771 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22186.9 LOAD: AVG 0.30052 MAX 0.326771 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22186.9 LOAD: AVG 0.30052 MAX 0.317025 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22186.9 LDB: =============== DONE WITH MIGRATION ================ 22186.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45082000 394.148 357.599 -138.768 357.599 -389.182 129.788 -138.768 129.788 604.787 GPRESSURE: 45082000 276.188 508.543 -68.4667 339.761 -83.9077 145.074 -428.144 -53.5516 471.883 PRESSAVG: 45082000 30.6946 -26.3101 18.5059 -26.3101 -7.57768 7.2037 18.5059 7.2037 -14.2769 GPRESSAVG: 45082000 28.1292 -24.4949 19.892 -28.8373 -6.89333 7.88484 20.4896 6.36454 -13.0672 TIMING: 45082000 CPU: 22188.9, 0.00851567/step Wall: 22188.9, 0.00851567/step, 11.6334 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45082000 1884.4958 10552.8663 6847.6615 88.0053 -67968.4777 -572.5729 0.0000 0.0000 22092.4662 -27075.5555 312.2480 -49168.0217 -26902.3099 311.0453 203.2509 221.3878 311135.1242 2.9467 2.7229 PRESSURE: 45082500 442.601 312.238 295.724 312.238 521.176 46.1769 295.724 46.1769 393.336 GPRESSURE: 45082500 539.019 282.515 148.679 272.834 475.532 -52.4011 300.212 -115.279 407.247 PRESSAVG: 45082500 21.5209 12.3158 44.0617 12.3158 1.36239 -40.159 44.0617 -40.159 48.0241 GPRESSAVG: 45082500 21.566 10.7665 43.5504 10.8241 2.84211 -42.2895 43.8816 -40.9876 46.4808 TIMING: 45082500 CPU: 22193.1, 0.00843471/step Wall: 22193.1, 0.00843471/step, 11.5216 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45082500 1848.6293 10320.5308 6795.9084 90.1399 -67965.5737 -447.2943 0.0000 0.0000 21895.9988 -27461.6608 309.4712 -49357.6596 -27290.7206 310.4491 452.3708 473.9326 310790.9496 23.6358 23.6296 PRESSURE: 45083000 -292.859 -4.36245 132.682 -4.36245 203.906 -45.8842 132.682 -45.8842 -382.924 GPRESSURE: 45083000 -343.501 -36.7223 235.175 81.7483 239.609 -24.6674 28.7734 -77.6635 -316.82 PRESSAVG: 45083000 -38.0123 -57.659 -25.7541 -57.659 -1.84071 55.9183 -25.7541 55.9183 -28.7324 GPRESSAVG: 45083000 -35.8284 -56.1932 -24.8701 -55.2419 -1.78137 55.9618 -24.7336 55.2133 -27.7088 TIMING: 45083000 CPU: 22197.3, 0.00844247/step Wall: 22197.3, 0.00844247/step, 11.531 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45083000 1827.1885 10417.0108 6884.5546 89.3082 -67526.9001 -940.3787 0.0000 0.0000 21635.6282 -27613.5885 305.7912 -49249.2166 -27450.5813 308.8264 -157.2921 -140.2374 310786.0127 -22.8618 -21.7728 LDB: ============= START OF LOAD BALANCING ============== 22200.1 LDB: ============== END OF LOAD BALANCING =============== 22200.1 LDB: =============== DONE WITH MIGRATION ================ 22200.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22200.5 LDB: Largest compute 145 load 0.042254 is 14.0% of average load 0.301328 LDB: Average compute 0.010294 is 3.4% of average load 0.301328 LDB: TIME 22200.5 LOAD: AVG 0.301328 MAX 0.33253 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22200.5 LOAD: AVG 0.301328 MAX 0.33253 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22200.5 LOAD: AVG 0.301328 MAX 0.317327 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22200.5 LDB: =============== DONE WITH MIGRATION ================ 22200.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45083500 -202.889 -252.894 -316.575 -252.894 -43.0304 -115.478 -316.575 -115.478 -122.978 GPRESSURE: 45083500 -172.117 -158.037 -306.572 -105.292 -12.6574 16.4696 -486.244 -42.3312 -133.889 PRESSAVG: 45083500 18.4817 42.214 2.53934 42.214 -15.6104 43.5813 2.53934 43.5813 23.237 GPRESSAVG: 45083500 17.0899 39.6505 4.04659 40.8989 -15.3318 43.1546 1.31035 43.1207 23.1321 TIMING: 45083500 CPU: 22201.6, 0.00851238/step Wall: 22201.6, 0.00851238/step, 11.6253 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45083500 1936.5947 10299.3970 6831.5252 82.8089 -67888.7631 -661.7696 0.0000 0.0000 21880.2773 -27519.9295 309.2490 -49400.2068 -27354.8217 309.0137 -122.9655 -106.2212 310444.6632 8.7028 8.2967 PRESSURE: 45084000 19.896 72.5224 233.125 72.5224 -425.272 -185.269 233.125 -185.269 -25.1342 GPRESSURE: 45084000 83.0212 -2.28896 158.855 110.184 -445.455 -28.8943 245.41 -118.753 -31.9195 PRESSAVG: 45084000 80.5111 4.63763 62.3179 4.63763 -33.6988 64.2304 62.3179 64.2304 -2.87564 GPRESSAVG: 45084000 80.3953 3.81195 61.6182 4.53633 -35.081 63.5625 61.7619 65.0649 -3.95313 TIMING: 45084000 CPU: 22205.8, 0.00844232/step Wall: 22205.8, 0.00844232/step, 11.5285 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45084000 1862.2838 10217.7973 6825.2487 86.3703 -67876.8374 -633.2015 0.0000 0.0000 22032.4547 -27485.8842 311.3998 -49518.3389 -27314.7392 310.0763 -143.5035 -131.4512 309684.9057 14.6455 13.7871 PRESSURE: 45084500 274.592 -329.902 127.349 -329.902 540.213 153.276 127.349 153.276 438.168 GPRESSURE: 45084500 246.834 -217.995 237.455 -39.4133 584.716 28.2496 118.641 216.766 498.305 PRESSAVG: 45084500 29.4013 -61.3364 -25.1491 -61.3364 -8.27116 30.876 -25.1491 30.876 -56.3233 GPRESSAVG: 45084500 30.1304 -61.6916 -23.861 -61.8608 -7.83789 31.4782 -25.7369 32.1052 -56.9953 TIMING: 45084500 CPU: 22210.1, 0.00852983/step Wall: 22210.1, 0.00852983/step, 11.6468 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45084500 1852.0690 10313.0764 6783.4479 84.9471 -68108.3648 -275.9355 0.0000 0.0000 21960.0634 -27390.6965 310.3767 -49350.7599 -27220.0972 309.7440 417.6578 443.2850 309704.9908 -11.7311 -11.5676 LDB: ============= START OF LOAD BALANCING ============== 22213.7 LDB: ============== END OF LOAD BALANCING =============== 22213.7 LDB: =============== DONE WITH MIGRATION ================ 22213.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22214.1 LDB: Largest compute 2961 load 0.044785 is 14.9% of average load 0.300382 LDB: Average compute 0.010243 is 3.4% of average load 0.300382 LDB: TIME 22214.1 LOAD: AVG 0.300382 MAX 0.325399 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22214.1 LOAD: AVG 0.300382 MAX 0.325399 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22214.1 LOAD: AVG 0.300382 MAX 0.316243 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22214.1 LDB: =============== DONE WITH MIGRATION ================ 22214.1 Info: useSync: 1 useProxySync: 0 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 206.201 38.7352 -143.649 38.7352 24.4433 -0.847911 -143.649 -0.847911 -336.432 GPRESSURE: 45085000 220.078 21.1939 -280.007 -2.32694 93.9286 -47.1938 -109.061 -87.8997 -402.928 PRESSAVG: 45085000 14.0989 -34.4524 3.9408 -34.4524 -2.87231 21.5994 3.9408 21.5994 -21.8513 GPRESSAVG: 45085000 14.3217 -33 3.9754 -33.9853 -1.67574 22.5206 5.53489 22.4969 -23.4664 TIMING: 45085000 CPU: 22214.3, 0.00850642/step Wall: 22214.3, 0.00850642/step, 11.6136 hours remaining, 3874.847656 MB of memory 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 1877.5909 10302.9467 6836.8335 87.1800 -67852.4936 -622.5509 0.0000 0.0000 22219.8217 -27150.6719 314.0480 -49370.4935 -26964.9332 310.4870 -35.2627 -29.6403 311345.9285 -3.5416 -3.6068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45085000 PRESSURE: 45085500 489.288 -105.495 0.570899 -105.495 224.475 -44.5497 0.570899 -44.5497 -183.053 GPRESSURE: 45085500 548.321 159.668 36.5766 16.1598 157.836 181.469 -55.6028 -30.2372 -187.156 PRESSAVG: 45085500 -1.80221 44.6582 26.7329 44.6582 12.2121 9.7246 26.7329 9.7246 -8.65545 GPRESSAVG: 45085500 -1.45118 43.0368 23.2256 44.0714 11.0479 11.6315 29.6744 9.76821 -8.00199 TIMING: 45085500 CPU: 22218.5, 0.0084574/step Wall: 22218.5, 0.0084574/step, 11.5455 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45085500 1860.7176 10423.7774 6855.8661 84.1573 -67918.7171 -632.2168 0.0000 0.0000 22124.1472 -27202.2683 312.6958 -49326.4155 -27027.6052 311.1049 176.9035 173.0003 311998.0146 0.5848 0.5316 PRESSURE: 45086000 -73.6525 -136.246 188.697 -136.246 -469.733 116.693 188.697 116.693 -275.998 GPRESSURE: 45086000 -38.8862 -191.93 6.53349 -16.3757 -380.308 117.58 313.214 18.6481 -336.12 PRESSAVG: 45086000 7.12777 -39.0468 -17.1854 -39.0468 40.4378 50.7179 -17.1854 50.7179 -25.8559 GPRESSAVG: 45086000 7.114 -40.1443 -17.7922 -38.3125 39.9638 50.3148 -15.9017 51.1184 -24.8327 TIMING: 45086000 CPU: 22222.7, 0.0084068/step Wall: 22222.7, 0.0084068/step, 11.4753 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45086000 1882.9481 10419.7432 6825.1434 74.0225 -67523.4449 -795.5934 0.0000 0.0000 21837.6967 -27279.4844 308.6472 -49117.1811 -27102.9859 311.1582 -273.1275 -251.7714 311256.7112 7.2365 7.4150 LDB: ============= START OF LOAD BALANCING ============== 22227.3 LDB: ============== END OF LOAD BALANCING =============== 22227.3 LDB: =============== DONE WITH MIGRATION ================ 22227.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22227.6 LDB: Largest compute 3196 load 0.046911 is 15.6% of average load 0.300749 LDB: Average compute 0.010243 is 3.4% of average load 0.300749 LDB: TIME 22227.6 LOAD: AVG 0.300749 MAX 0.325745 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22227.6 LOAD: AVG 0.300749 MAX 0.325745 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22227.6 LOAD: AVG 0.300749 MAX 0.316986 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22227.6 LDB: =============== DONE WITH MIGRATION ================ 22227.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45086500 322.67 -114.66 -246.17 -114.66 564.766 0.790796 -246.17 0.790796 -334.809 GPRESSURE: 45086500 291.617 -273.287 -266.255 54.9623 589.592 -88.1613 -210.195 -27.0161 -287.041 PRESSAVG: 45086500 -108.971 -41.4568 -35.2175 -41.4568 63.3411 2.82793 -35.2175 2.82793 -14.4647 GPRESSAVG: 45086500 -107.035 -39.8636 -34.768 -41.5598 63.858 1.48867 -36.2892 2.50873 -14.2256 TIMING: 45086500 CPU: 22227, 0.00848937/step Wall: 22227, 0.00848937/step, 11.5868 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45086500 1898.0306 10272.8097 6830.4441 97.0451 -68165.1964 -453.2797 0.0000 0.0000 21771.2735 -27748.8731 307.7084 -49520.1466 -27585.1548 308.9720 184.2093 198.0558 311628.2725 -20.0315 -19.1340 PRESSURE: 45087000 790.709 19.8482 -276.045 19.8482 572.233 -69.2571 -276.045 -69.2571 308.175 GPRESSURE: 45087000 890.525 -16.6988 -226.68 29.4911 510.05 -28.4832 -370.836 -67.2138 326.425 PRESSAVG: 45087000 -45.0232 -0.374579 -30.5324 -0.374579 55.2726 46.8727 -30.5324 46.8727 -24.05 GPRESSAVG: 45087000 -45.859 -0.745905 -31.7241 -1.52002 57.4593 48.8615 -28.9336 48.5604 -23.5523 TIMING: 45087000 CPU: 22231.2, 0.00845375/step Wall: 22231.2, 0.00845375/step, 11.537 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45087000 1841.5230 10445.6447 6862.3404 89.9576 -67778.4512 -633.6124 0.0000 0.0000 21863.5700 -27309.0280 309.0129 -49172.5980 -27151.5307 309.6588 557.0391 575.6666 310587.3362 -4.6002 -3.9840 PRESSURE: 45087500 -441.251 -267.947 289.207 -267.947 -82.2146 -10.6843 289.207 -10.6843 -239.616 GPRESSURE: 45087500 -372.322 -247.402 383.115 -189.055 -109.729 9.79914 248.472 -69.6512 -234.05 PRESSAVG: 45087500 18.4217 -23.5215 61.3972 -23.5215 -1.74992 50.0247 61.3972 50.0247 -17.601 GPRESSAVG: 45087500 17.5635 -25.1836 62.5517 -22.7713 -2.46091 51.9308 60.7202 48.0801 -18.2774 TIMING: 45087500 CPU: 22235.5, 0.00849668/step Wall: 22235.5, 0.00849668/step, 11.5944 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45087500 1800.8943 10442.9547 6849.8376 82.6402 -67461.0845 -882.2447 0.0000 0.0000 21934.5829 -27232.4195 310.0165 -49167.0024 -27056.8113 310.2717 -254.3603 -238.7005 312175.8550 -0.3098 -1.0583 LDB: ============= START OF LOAD BALANCING ============== 22240.9 LDB: ============== END OF LOAD BALANCING =============== 22240.9 LDB: =============== DONE WITH MIGRATION ================ 22240.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22241.2 LDB: Largest compute 1114 load 0.043942 is 14.7% of average load 0.299885 LDB: Average compute 0.010239 is 3.4% of average load 0.299885 LDB: TIME 22241.2 LOAD: AVG 0.299885 MAX 0.326561 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22241.2 LOAD: AVG 0.299885 MAX 0.326561 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22241.2 LOAD: AVG 0.299885 MAX 0.315893 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22241.2 LDB: =============== DONE WITH MIGRATION ================ 22241.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45088000 -213.816 -188.225 136.953 -188.225 -147.514 86.9768 136.953 86.9768 -435.264 GPRESSURE: 45088000 -101.826 -160.56 109.552 -159.056 -196.601 228.924 172.946 12.3328 -360.715 PRESSAVG: 45088000 1.793 -33.874 -19.7376 -33.874 40.6312 69.9985 -19.7376 69.9985 -2.46701 GPRESSAVG: 45088000 0.707343 -34.8512 -16.9455 -34.7669 39.4642 70.0852 -21.2405 67.1274 -2.00734 TIMING: 45088000 CPU: 22239.7, 0.00857374/step Wall: 22239.7, 0.00857374/step, 11.6984 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45088000 1862.2236 10345.2545 6861.3072 85.6240 -67617.3918 -675.0245 0.0000 0.0000 21919.9774 -27218.0297 309.8101 -49138.0071 -27029.1474 310.2968 -265.5316 -219.7142 310504.1904 13.3191 12.7214 PRESSURE: 45088500 -202.812 -230.369 77.0393 -230.369 158.249 145.945 77.0393 145.945 -806.862 GPRESSURE: 45088500 -207.792 -138.247 57.178 -285.593 186.866 221.698 -23.1751 -61.2989 -796.842 PRESSAVG: 45088500 -29.6229 39.6547 -31.426 39.6547 59.1109 30.4104 -31.426 30.4104 57.2563 GPRESSAVG: 45088500 -27.6711 39.3203 -32.6581 40.053 59.6469 31.3142 -31.4771 30.5122 56.9344 TIMING: 45088500 CPU: 22244, 0.00847804/step Wall: 22244, 0.00847804/step, 11.5666 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45088500 1885.5725 10484.5085 6863.2061 95.8303 -67707.8413 -789.9416 0.0000 0.0000 22031.5855 -27137.0800 311.3876 -49168.6655 -26962.9017 310.5164 -283.8083 -272.5889 311376.1629 28.9147 29.6367 PRESSURE: 45089000 -381.101 24.0312 -218.459 24.0312 -2.29192 -355.534 -218.459 -355.534 454.854 GPRESSURE: 45089000 -248.708 34.316 -359.059 8.5361 -7.98904 -309.056 -237.2 -242.55 365.375 PRESSAVG: 45089000 54.3089 18.7412 11.9266 18.7412 -23.8823 -24.2046 11.9266 -24.2046 -27.3197 GPRESSAVG: 45089000 56.5866 20.5254 14.0633 18.8764 -23.6514 -24.702 11.4482 -22.2162 -27.9917 TIMING: 45089000 CPU: 22248.2, 0.00845405/step Wall: 22248.2, 0.00845405/step, 11.5327 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45089000 1910.9463 10316.7046 6836.0911 86.8312 -67833.0225 -428.5135 0.0000 0.0000 22087.5475 -27023.4152 312.1785 -49110.9628 -26853.1347 311.6541 23.8202 36.2259 311610.5553 1.0356 1.6479 PRESSURE: 45089500 -22.831 258.699 162.317 258.699 -78.0126 154.079 162.317 154.079 327.902 GPRESSURE: 45089500 8.28584 176.601 286.177 584.184 11.6277 -99.3063 76.0471 46.0766 297.259 PRESSAVG: 45089500 -53.4791 -19.8172 -5.78606 -19.8172 19.7628 -28.2645 -5.78606 -28.2645 -9.55089 GPRESSAVG: 45089500 -53.7461 -19.0203 -4.63655 -18.2482 21.1326 -28.3795 -8.91628 -28.9059 -9.11551 TIMING: 45089500 CPU: 22252.4, 0.00846697/step Wall: 22252.4, 0.00846697/step, 11.5492 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45089500 1876.7592 10197.7683 6885.5208 67.3751 -67952.3327 -552.0317 0.0000 0.0000 21972.7619 -27504.1792 310.5562 -49476.9411 -27333.2509 309.9317 75.6862 105.7242 310827.9880 -14.4224 -13.9097 LDB: ============= START OF LOAD BALANCING ============== 22254.4 LDB: ============== END OF LOAD BALANCING =============== 22254.4 LDB: =============== DONE WITH MIGRATION ================ 22254.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22254.8 LDB: Largest compute 2961 load 0.044793 is 14.9% of average load 0.300548 LDB: Average compute 0.010212 is 3.4% of average load 0.300548 LDB: TIME 22254.8 LOAD: AVG 0.300548 MAX 0.330284 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22254.8 LOAD: AVG 0.300548 MAX 0.330284 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22254.8 LOAD: AVG 0.300548 MAX 0.316729 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22254.8 LDB: =============== DONE WITH MIGRATION ================ 22254.8 Info: useSync: 1 useProxySync: 0 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 -848.673 -149.288 12.4997 -149.288 447.532 3.23671 12.4997 3.23671 -209.515 GPRESSURE: 45090000 -872.205 -131.274 2.27784 -115.064 473.502 34.6362 200.302 47.4574 -166.349 PRESSAVG: 45090000 -102.676 -12.2321 32.2717 -12.2321 78.8926 -33.0624 32.2717 -33.0624 -31.2219 GPRESSAVG: 45090000 -101.792 -12.0728 32.5406 -13.1364 78.8275 -30.0896 32.4742 -32.5652 -30.7913 TIMING: 45090000 CPU: 22256.7, 0.00847438/step Wall: 22256.7, 0.00847438/step, 11.5581 hours remaining, 3874.847656 MB of memory 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 1863.3674 10398.9377 6868.9635 82.5628 -67674.7390 -887.4156 0.0000 0.0000 21864.4295 -27483.8936 309.0250 -49348.3231 -27312.0448 309.4380 -203.5522 -188.3507 310267.2460 -18.3351 -17.9186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45090000 PRESSURE: 45090500 -652.404 -166.87 -202.339 -166.87 -260.227 -419.982 -202.339 -419.982 -697.556 GPRESSURE: 45090500 -582.568 -214.397 -33.4494 66.9635 -320.185 -314.277 -208.046 -250.215 -599.013 PRESSAVG: 45090500 -23.1413 28.2633 31.7275 28.2633 91.3206 -19.227 31.7275 -19.227 9.41166 GPRESSAVG: 45090500 -22.145 28.9811 30.9598 28.552 90.065 -20.6083 31.3938 -18.8955 11.0522 TIMING: 45090500 CPU: 22260.9, 0.00843787/step Wall: 22260.9, 0.00843787/step, 11.5071 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45090500 1871.1511 10361.9734 6823.4063 84.0963 -67713.7017 -707.1181 0.0000 0.0000 21877.7147 -27402.4779 309.2128 -49280.1926 -27238.4501 310.2406 -536.7290 -500.5887 310404.7193 25.8636 26.3240 PRESSURE: 45091000 -209.327 -43.806 497.817 -43.806 600.409 0.838746 497.817 0.838746 61.0232 GPRESSURE: 45091000 -146.812 -128.933 414.754 -175.459 714.185 185.995 232.362 -42.2502 -18.4772 PRESSAVG: 45091000 -87.2766 -55.1016 30.1478 -55.1016 84.3583 -8.17285 30.1478 -8.17285 29.9095 GPRESSAVG: 45091000 -87.8193 -55.5036 29.7182 -56.7158 84.7214 -10.4768 32.5418 -7.22161 29.3551 TIMING: 45091000 CPU: 22265.1, 0.0084175/step Wall: 22265.1, 0.0084175/step, 11.4782 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45091000 1864.5166 10344.3689 6877.1268 74.9982 -67964.2299 -458.7307 0.0000 0.0000 21968.1278 -27293.8222 310.4907 -49261.9500 -27125.8593 309.7206 150.7016 182.9653 310269.4590 8.9971 8.7524 LDB: ============= START OF LOAD BALANCING ============== 22267.9 LDB: ============== END OF LOAD BALANCING =============== 22267.9 LDB: =============== DONE WITH MIGRATION ================ 22267.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22268.3 LDB: Largest compute 2939 load 0.043474 is 14.5% of average load 0.300097 LDB: Average compute 0.010233 is 3.4% of average load 0.300097 LDB: TIME 22268.3 LOAD: AVG 0.300097 MAX 0.321257 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22268.3 LOAD: AVG 0.300097 MAX 0.321257 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22268.3 LOAD: AVG 0.300097 MAX 0.316378 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22268.3 LDB: =============== DONE WITH MIGRATION ================ 22268.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45091500 -153.558 207.796 -169.562 207.796 -388.378 -77.3617 -169.562 -77.3617 738.016 GPRESSURE: 45091500 -186.4 83.7095 -371.468 250.101 -292.113 -67.9038 -117.579 -65.1926 690.152 PRESSAVG: 45091500 -13.1602 -12.7386 -20.9449 -12.7386 14.602 33.7332 -20.9449 33.7332 26.6828 GPRESSAVG: 45091500 -14.8022 -11.0412 -21.5326 -11.2639 16.4612 35.0284 -18.4608 35.208 26.8507 TIMING: 45091500 CPU: 22269.3, 0.00846486/step Wall: 22269.3, 0.00846486/step, 11.5416 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45091500 1901.6604 10376.3035 6815.7597 79.9401 -67843.4531 -635.7954 0.0000 0.0000 21827.2154 -27478.3695 308.4991 -49305.5849 -27306.1833 309.9291 65.3599 70.5465 312087.7746 9.3749 9.5032 PRESSURE: 45092000 -604.52 -192.013 -593.931 -192.013 -541.756 4.49217 -593.931 4.49217 86.5943 GPRESSURE: 45092000 -513.625 -98.9301 -576.453 -243.947 -531.032 150.673 -190.62 -35.9032 90.6595 PRESSAVG: 45092000 -36.784 -42.1772 20.68 -42.1772 -17.9304 47.35 20.68 47.35 15.2461 GPRESSAVG: 45092000 -36.4573 -43.8979 20.573 -41.9314 -19.2149 46.12 20.8547 48.4712 16.6887 TIMING: 45092000 CPU: 22273.6, 0.00840931/step Wall: 22273.6, 0.00840931/step, 11.4647 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45092000 1932.5637 10484.1522 6875.0518 86.7676 -68029.1872 -583.9605 0.0000 0.0000 21911.7770 -27322.8355 309.6942 -49234.6124 -27148.0055 309.6232 -353.2271 -317.9991 312729.5768 -13.1561 -12.9945 PRESSURE: 45092500 -27.7427 -96.3906 419.011 -96.3906 -188.355 92.4411 419.011 92.4411 300.345 GPRESSURE: 45092500 -94.1641 -8.55355 490.045 -214.166 -110.425 157.496 243.278 -132.796 327.514 PRESSAVG: 45092500 55.9247 -47.2377 74.8539 -47.2377 -63.5707 15.3171 74.8539 15.3171 -18.868 GPRESSAVG: 45092500 55.7778 -45.7691 72.687 -46.3472 -63.8275 17.1645 75.1597 15.9109 -18.4438 TIMING: 45092500 CPU: 22277.8, 0.00845009/step Wall: 22277.8, 0.0084501/step, 11.5191 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45092500 1922.2625 10350.7900 6839.8590 81.4132 -67944.9493 -451.8892 0.0000 0.0000 21776.5033 -27426.0106 307.7823 -49202.5139 -27255.3897 309.4848 28.0825 40.9751 312242.7361 -8.8380 -8.8312 LDB: ============= START OF LOAD BALANCING ============== 22281.4 LDB: ============== END OF LOAD BALANCING =============== 22281.4 LDB: =============== DONE WITH MIGRATION ================ 22281.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22281.8 LDB: Largest compute 2939 load 0.042218 is 14.1% of average load 0.299526 LDB: Average compute 0.010188 is 3.4% of average load 0.299526 LDB: TIME 22281.8 LOAD: AVG 0.299526 MAX 0.326006 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22281.8 LOAD: AVG 0.299526 MAX 0.326006 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22281.8 LOAD: AVG 0.299526 MAX 0.315921 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22281.8 LDB: =============== DONE WITH MIGRATION ================ 22281.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45093000 465.444 -233.162 -334.743 -233.162 -27.5411 -81.2539 -334.743 -81.2539 132.707 GPRESSURE: 45093000 526.825 -212.726 -222.102 -119.763 29.3057 -63.0054 -452.993 208.499 49.0271 PRESSAVG: 45093000 24.5495 -41.1671 27.0988 -41.1671 -0.380472 25.6479 27.0988 25.6479 0.674041 GPRESSAVG: 45093000 24.3705 -41.8431 26.9495 -41.0083 0.013017 26.846 26.2753 28.4756 -0.664683 TIMING: 45093000 CPU: 22282, 0.00843231/step Wall: 22282, 0.00843231/step, 11.4937 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45093000 1836.5585 10370.1071 6792.7940 81.2111 -67802.7633 -599.2432 0.0000 0.0000 21878.9613 -27442.3745 309.2304 -49321.3358 -27276.1095 309.6736 190.2032 201.7192 311038.7309 8.2810 7.9063 PRESSURE: 45093500 310.616 -36.9347 -154.56 -36.9347 162.491 -88.1404 -154.56 -88.1404 27.7084 GPRESSURE: 45093500 368.819 57.8254 -253.782 -50.1696 252.132 -114.803 -78.6426 147.899 -69.3192 PRESSAVG: 45093500 12.8806 20.8983 11.02 20.8983 -50.0286 70.8688 11.02 70.8688 2.81062 GPRESSAVG: 45093500 12.2398 23.0708 9.83177 16.5416 -50.2494 72.1154 10.8298 71.3528 5.34969 TIMING: 45093500 CPU: 22286.2, 0.00848111/step Wall: 22286.2, 0.00848111/step, 11.5591 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45093500 1867.5688 10411.9919 6823.7031 75.8525 -67957.7781 -483.7285 0.0000 0.0000 21809.7292 -27452.6611 308.2519 -49262.3903 -27284.8304 310.3904 166.9384 183.8773 311345.0429 -11.4458 -10.8866 PRESSURE: 45094000 -196.356 -79.2752 -79.5466 -79.2752 649.879 21.3019 -79.5466 21.3019 593.23 GPRESSURE: 45094000 -167.286 -145.317 -81.4105 -82.0657 565.027 51.6669 -131.995 33.2638 763.382 PRESSAVG: 45094000 -19.7065 2.16059 71.0092 2.16059 -29.9593 -9.44678 71.0092 -9.44678 47.7913 GPRESSAVG: 45094000 -19.4607 3.58484 72.2922 3.23687 -30.3245 -10.2195 70.1634 -8.31164 49.2847 TIMING: 45094000 CPU: 22290.5, 0.00853096/step Wall: 22290.5, 0.00853096/step, 11.6258 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45094000 1852.5190 10347.6256 6863.4925 71.8202 -67708.7477 -539.5863 0.0000 0.0000 22140.7826 -26972.0942 312.9309 -49112.8768 -26791.8031 311.2354 348.9176 387.0409 312275.4919 -0.6248 -0.1668 LDB: ============= START OF LOAD BALANCING ============== 22295 LDB: ============== END OF LOAD BALANCING =============== 22295 LDB: =============== DONE WITH MIGRATION ================ 22295 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22295.3 LDB: Largest compute 128 load 0.043294 is 14.4% of average load 0.300254 LDB: Average compute 0.010216 is 3.4% of average load 0.300254 LDB: TIME 22295.3 LOAD: AVG 0.300254 MAX 0.323366 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22295.3 LOAD: AVG 0.300254 MAX 0.323366 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22295.3 LOAD: AVG 0.300254 MAX 0.316682 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22295.3 LDB: =============== DONE WITH MIGRATION ================ 22295.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45094500 100.672 -183.286 -131.972 -183.286 -375.852 107.58 -131.972 107.58 856.443 GPRESSURE: 45094500 39.9927 -38.7232 -40.4071 -192.475 -171.338 113.921 -281.099 -96.8825 843.081 PRESSAVG: 45094500 -100.718 -43.677 54.9119 -43.677 31.3159 34.3006 54.9119 34.3006 -35.8131 GPRESSAVG: 45094500 -101.593 -43.9411 55.2065 -44.3638 33.0252 31.3927 54.3833 32.3048 -35.4388 TIMING: 45094500 CPU: 22294.7, 0.0084652/step Wall: 22294.7, 0.0084652/step, 11.535 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45094500 1896.3311 10334.9136 6849.1920 79.7214 -68035.2375 -281.4567 0.0000 0.0000 21990.7055 -27165.8306 310.8098 -49156.5361 -27005.6220 311.8729 193.7543 237.2452 311125.3628 -35.0717 -34.6690 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 722.916 -61.1985 42.605 -61.1985 1062.82 234.496 42.605 234.496 927.624 GPRESSURE: 45095000 861.36 -191.72 -103.057 -122.749 1174.42 191.614 90.0542 91.0695 722.522 PRESSAVG: 45095000 9.38698 -68.2953 3.44224 -68.2953 6.54741 -21.2652 3.44224 -21.2652 8.63135 GPRESSAVG: 45095000 11.8958 -67.2042 2.44329 -68.3341 7.69299 -20.9117 1.02832 -20.3987 9.4716 TIMING: 45095000 CPU: 22299, 0.00846932/step Wall: 22299, 0.00846932/step, 11.5395 hours remaining, 3874.847656 MB of memory 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 1818.7230 10276.3228 6835.9548 88.1158 -67963.5238 -467.6007 0.0000 0.0000 21982.3153 -27429.6927 310.6912 -49412.0080 -27257.7416 309.5816 904.4524 919.4351 311303.4245 8.1886 9.6868 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45095000 PRESSURE: 45095500 -119.686 -215.144 16.713 -215.144 -1113.12 -400.337 16.713 -400.337 -184.987 GPRESSURE: 45095500 -116.438 -369.577 -36.4957 -170.569 -881.535 -188.794 -19.9752 -391.621 -319.66 PRESSAVG: 45095500 26.6534 -64.7683 13.3878 -64.7683 -27.3068 -34.2994 13.3878 -34.2994 -23.8029 GPRESSAVG: 45095500 27.1731 -66.965 13.2403 -65.5464 -26.2727 -32.0789 14.6773 -36.1431 -24.9774 TIMING: 45095500 CPU: 22303.2, 0.0084854/step Wall: 22303.2, 0.0084854/step, 11.5602 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45095500 1896.7964 10177.4020 6874.7216 84.2861 -67666.3282 -779.5363 0.0000 0.0000 21950.5461 -27462.1124 310.2422 -49412.6585 -27285.9995 309.7293 -472.5973 -439.2110 311127.5764 -8.1521 -8.0257 LDB: ============= START OF LOAD BALANCING ============== 22308.6 LDB: ============== END OF LOAD BALANCING =============== 22308.6 LDB: =============== DONE WITH MIGRATION ================ 22308.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22308.9 LDB: Largest compute 1532 load 0.043440 is 14.4% of average load 0.301017 LDB: Average compute 0.010260 is 3.4% of average load 0.301017 LDB: TIME 22308.9 LOAD: AVG 0.301017 MAX 0.326573 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22308.9 LOAD: AVG 0.301017 MAX 0.326573 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22308.9 LOAD: AVG 0.301017 MAX 0.317502 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22308.9 LDB: =============== DONE WITH MIGRATION ================ 22308.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45096000 436.062 76.9643 153.062 76.9643 323.709 -11.2224 153.062 -11.2224 -199.603 GPRESSURE: 45096000 449.342 296.773 241.153 -278.797 417.57 86.9713 347.696 12.1819 -199.19 PRESSAVG: 45096000 17.4449 -35.6285 6.85659 -35.6285 -41.3855 2.65653 6.85659 2.65653 6.02655 GPRESSAVG: 45096000 16.6017 -36.1884 4.53736 -35.4799 -42.4327 3.11957 6.68594 3.68402 6.4106 TIMING: 45096000 CPU: 22307.5, 0.00851191/step Wall: 22307.5, 0.00851191/step, 11.5951 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45096000 1804.7848 10323.5613 6867.0152 76.4855 -67815.5284 -614.0259 0.0000 0.0000 21897.5481 -27460.1594 309.4931 -49357.7075 -27293.2301 308.9321 186.7225 222.5740 309830.0287 -5.9713 -6.4735 PRESSURE: 45096500 -303.74 -393.248 -145.844 -393.248 -254.53 -212.811 -145.844 -212.811 -489.373 GPRESSURE: 45096500 -300.457 -380.637 -183.583 -347.11 -317.668 -324.02 29.8818 -161.733 -436.109 PRESSAVG: 45096500 -10.5538 -7.78598 58.3505 -7.78598 7.86794 -4.66814 58.3505 -4.66814 -22.0633 GPRESSAVG: 45096500 -12.2016 -5.61438 57.3474 -11.2631 7.64753 -6.80731 57.154 -6.40312 -20.8159 TIMING: 45096500 CPU: 22311.7, 0.00848837/step Wall: 22311.7, 0.00848837/step, 11.5619 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45096500 1861.1174 10242.1152 6827.1065 93.7904 -67773.5344 -732.5650 0.0000 0.0000 21924.5177 -27557.4522 309.8743 -49481.9699 -27377.4220 308.8108 -349.2143 -351.4115 310415.3964 -8.2497 -8.4567 PRESSURE: 45097000 -58.2484 -51.8187 -283.953 -51.8187 -37.2 -312.164 -283.953 -312.164 -310.255 GPRESSURE: 45097000 -30.733 -93.8569 -305.623 -87.285 -13.495 -178.715 -95.5429 -174.863 -268.387 PRESSAVG: 45097000 79.4688 14.4546 -4.78896 14.4546 37.5573 -1.18909 -4.78896 -1.18909 5.33858 GPRESSAVG: 45097000 79.6365 14.5974 -4.95599 14.5688 35.4848 -0.174976 -5.07341 1.22342 3.83231 TIMING: 45097000 CPU: 22316, 0.00849696/step Wall: 22316, 0.00849696/step, 11.5724 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45097000 1858.6255 10198.2341 6835.9636 86.5607 -67716.3248 -763.2125 0.0000 0.0000 22101.0118 -27399.1416 312.3688 -49500.1534 -27229.5219 309.5908 -135.2346 -104.2050 310099.8000 40.7882 39.6512 PRESSURE: 45097500 -238.233 -139.082 -48.8761 -139.082 786.18 5.58098 -48.8761 5.58098 -338.412 GPRESSURE: 45097500 -315.311 -124.655 -120.413 -252.063 744.748 -52.7288 167.642 -60.9506 -196.306 PRESSAVG: 45097500 -24.6061 -25.1298 3.28265 -25.1298 16.9014 -13.657 3.28265 -13.657 4.0381 GPRESSAVG: 45097500 -25.0959 -22.5453 2.29096 -23.8646 16.9554 -12.3674 3.51294 -13.9683 4.11895 TIMING: 45097500 CPU: 22320.2, 0.00844487/step Wall: 22320.2, 0.00844487/step, 11.5003 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45097500 1887.6674 10335.5056 6878.1538 84.0230 -67974.3658 -400.6984 0.0000 0.0000 21884.3932 -27305.3212 309.3072 -49189.7144 -27138.8273 310.1321 69.8453 77.7105 311573.8076 -1.2222 -1.3405 LDB: ============= START OF LOAD BALANCING ============== 22322.2 LDB: ============== END OF LOAD BALANCING =============== 22322.2 LDB: =============== DONE WITH MIGRATION ================ 22322.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22322.5 LDB: Largest compute 2961 load 0.042571 is 14.2% of average load 0.299940 LDB: Average compute 0.010236 is 3.4% of average load 0.299940 LDB: TIME 22322.5 LOAD: AVG 0.29994 MAX 0.321491 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22322.5 LOAD: AVG 0.29994 MAX 0.321491 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22322.5 LOAD: AVG 0.29994 MAX 0.316137 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22322.5 LDB: =============== DONE WITH MIGRATION ================ 22322.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45098000 -568.488 23.0101 -448.383 23.0101 -55.1573 190.319 -448.383 190.319 799.576 GPRESSURE: 45098000 -435.654 20.8188 -378.817 81.4499 -1.41124 299.89 -343.674 206.639 689.258 PRESSAVG: 45098000 -8.86245 -17.7632 -67.2921 -17.7632 64.5378 8.56761 -67.2921 8.56761 -23.7191 GPRESSAVG: 45098000 -7.12584 -18.6085 -65.751 -18.5799 63.3039 9.4065 -67.2708 10.0343 -22.523 TIMING: 45098000 CPU: 22324.4, 0.00846457/step Wall: 22324.4, 0.00846457/step, 11.5259 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45098000 1860.6017 10305.6340 6815.2347 82.5566 -67786.7292 -708.0660 0.0000 0.0000 21851.2398 -27579.5284 308.8386 -49430.7682 -27409.5909 308.6046 58.6438 84.0643 310491.1786 10.6521 11.2184 PRESSURE: 45098500 344.059 49.8201 179.294 49.8201 418.14 -324.292 179.294 -324.292 55.8627 GPRESSURE: 45098500 405.327 -7.93335 169.706 54.9335 556.011 -374.695 231.729 -274.68 -47.0066 PRESSAVG: 45098500 -41.1157 10.4274 -8.65632 10.4274 35.6159 -4.81004 -8.65632 -4.81004 -0.476733 GPRESSAVG: 45098500 -39.5134 10.3829 -8.83999 10.7791 37.05 -4.75783 -7.6411 -5.73297 0.0604985 TIMING: 45098500 CPU: 22328.6, 0.00843454/step Wall: 22328.6, 0.00843454/step, 11.4839 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45098500 1852.9678 10363.0951 6912.7194 81.9077 -67756.2465 -503.8823 0.0000 0.0000 21839.7856 -27209.6532 308.6767 -49049.4388 -27050.0189 309.6850 272.6871 304.7771 311076.5684 -1.9922 -0.8010 PRESSURE: 45099000 -187.174 -440.516 -119.772 -440.516 -228.063 -175.089 -119.772 -175.089 -195.687 GPRESSURE: 45099000 -222.819 -452.728 -87.9423 -413.433 -72.2516 -224.377 6.0057 -495.372 -178.494 PRESSAVG: 45099000 -27.079 -54.4675 51.0994 -54.4675 38.6303 -37.0109 51.0994 -37.0109 -22.8032 GPRESSAVG: 45099000 -25.6168 -53.2128 51.2828 -55.2286 37.6698 -36.2935 49.8602 -37.9012 -21.8597 TIMING: 45099000 CPU: 22332.9, 0.00846752/step Wall: 22332.9, 0.00846752/step, 11.5276 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45099000 1907.0547 10408.2649 6833.7290 93.6562 -67657.1099 -733.3871 0.0000 0.0000 22058.1120 -27089.6802 311.7625 -49147.7922 -26914.5347 311.5324 -203.6411 -157.8549 311591.4154 -3.7507 -3.2689 LDB: ============= START OF LOAD BALANCING ============== 22335.7 LDB: ============== END OF LOAD BALANCING =============== 22335.7 LDB: =============== DONE WITH MIGRATION ================ 22335.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22336 LDB: Largest compute 103 load 0.043302 is 14.4% of average load 0.300338 LDB: Average compute 0.010256 is 3.4% of average load 0.300338 LDB: TIME 22336 LOAD: AVG 0.300338 MAX 0.324842 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22336 LOAD: AVG 0.300338 MAX 0.324842 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22336 LOAD: AVG 0.300338 MAX 0.316814 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22336 LDB: =============== DONE WITH MIGRATION ================ 22336 Info: useSync: 1 useProxySync: 0 PRESSURE: 45099500 101.865 -162.669 -165.82 -162.669 -25.5577 405.514 -165.82 405.514 -355.537 GPRESSURE: 45099500 38.6525 -315.979 -140.964 -27.4629 -177.673 363.15 -1.52543 127.46 -191.491 PRESSAVG: 45099500 -5.86157 5.06697 -2.16208 5.06697 36.0267 31.4442 -2.16208 31.4442 17.3378 GPRESSAVG: 45099500 -7.05022 3.6884 -2.25481 6.48503 35.8363 28.7683 -2.37934 31.3202 16.1378 TIMING: 45099500 CPU: 22337.1, 0.00847077/step Wall: 22337.1, 0.00847077/step, 11.5308 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45099500 1929.4384 10308.1324 6914.9872 101.0068 -67708.2698 -717.6147 0.0000 0.0000 21946.4916 -27225.8281 310.1849 -49172.3197 -27051.8048 311.9715 -93.0768 -110.1706 311531.0429 15.8343 14.9746 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 265.903 369.966 -624.505 369.966 342.781 13.7352 -624.505 13.7352 147.717 GPRESSURE: 45100000 237.283 219.88 -581.183 317 351.803 187.98 -433.428 32.6027 168.44 PRESSAVG: 45100000 -12.7103 -80.2651 -18.8679 -80.2651 29.8976 84.2949 -18.8679 84.2949 -1.62107 GPRESSAVG: 45100000 -12.6627 -81.1534 -21.5271 -81.4377 29.6572 86.6934 -17.3602 84.0556 -1.30633 TIMING: 45100000 CPU: 22341.3, 0.00847365/step Wall: 22341.3, 0.00847364/step, 11.5336 hours remaining, 3874.847656 MB of memory 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 1878.4014 10509.5998 6892.1969 75.9967 -67696.8119 -671.2949 0.0000 0.0000 22061.5392 -26950.3727 311.8109 -49011.9120 -26772.1200 311.9438 252.1336 252.5088 313485.2928 5.1887 5.2294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45100000 PRESSURE: 45100500 -158.179 -44.0822 -81.4994 -44.0822 581.188 332.944 -81.4994 332.944 -70.1542 GPRESSURE: 45100500 -115.154 10.8779 -331.907 12.736 560.154 253.502 -15.5019 138.436 -8.21536 PRESSAVG: 45100500 -104.52 -27.222 78.5511 -27.222 77.7048 44.3753 78.5511 44.3753 -19.1594 GPRESSAVG: 45100500 -103.758 -26.9036 79.7835 -29.3236 76.88 42.9572 78.1168 43.7047 -19.3353 TIMING: 45100500 CPU: 22345.6, 0.00850487/step Wall: 22345.6, 0.00850487/step, 11.5749 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45100500 1865.4557 10312.8175 6885.0946 89.0629 -67644.3499 -633.9978 0.0000 0.0000 21965.3273 -27160.5896 310.4511 -49125.9169 -26982.1579 311.5671 117.6181 145.5947 312832.7169 -15.3249 -15.4044 LDB: ============= START OF LOAD BALANCING ============== 22349.3 LDB: ============== END OF LOAD BALANCING =============== 22349.3 LDB: =============== DONE WITH MIGRATION ================ 22349.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22349.6 LDB: Largest compute 2961 load 0.044331 is 14.8% of average load 0.299186 LDB: Average compute 0.010170 is 3.4% of average load 0.299186 LDB: TIME 22349.6 LOAD: AVG 0.299186 MAX 0.322049 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22349.6 LOAD: AVG 0.299186 MAX 0.322049 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22349.6 LOAD: AVG 0.299186 MAX 0.315624 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22349.6 LDB: =============== DONE WITH MIGRATION ================ 22349.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45101000 372.849 -201.795 249.608 -201.795 53.1997 -156.149 249.608 -156.149 -342.056 GPRESSURE: 45101000 415.495 -240.48 133.995 -284.736 53.4716 -67.3878 234.356 -91.7253 -316.361 PRESSAVG: 45101000 45.1307 -58.3378 30.5089 -58.3378 39.6405 65.6075 30.5089 65.6075 4.32457 GPRESSAVG: 45101000 44.0331 -57.0835 32.0163 -58.2891 39.7163 64.8782 30.1968 66.0249 2.9533 TIMING: 45101000 CPU: 22349.8, 0.00846362/step Wall: 22349.8, 0.00846362/step, 11.5176 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45101000 1879.1870 10366.3022 6838.0490 74.1190 -67747.1518 -544.7639 0.0000 0.0000 21908.4196 -27225.8389 309.6468 -49134.2586 -27050.2001 310.5428 27.9976 50.8687 312326.3019 29.6986 28.9009 PRESSURE: 45101500 12.9275 -529.698 -85.0679 -529.698 635.057 -21.5453 -85.0679 -21.5453 20.9915 GPRESSURE: 45101500 -29.0937 -486.892 -108.682 -454.999 586.37 65.6277 -179.463 106.095 179.216 PRESSAVG: 45101500 -36.8873 -102.435 9.99143 -102.435 113.555 16.0208 9.99143 16.0208 -5.66074 GPRESSAVG: 45101500 -39.7954 -103.301 11.952 -104.077 115.633 17.974 9.0887 14.8217 -4.04268 TIMING: 45101500 CPU: 22354, 0.00843698/step Wall: 22354, 0.00843698/step, 11.4802 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45101500 1824.4235 10301.6841 6830.1552 98.4391 -67813.1831 -546.1417 0.0000 0.0000 21824.6886 -27479.9343 308.4633 -49304.6229 -27302.3472 309.7943 222.9922 245.4976 312151.5941 23.6690 23.9315 PRESSURE: 45102000 535.628 -78.1556 -42.8393 -78.1556 428.01 122.964 -42.8393 122.964 58.1494 GPRESSURE: 45102000 645.763 -185.626 34.8085 -184.349 449.987 151.383 22.6127 -12.1074 25.4993 PRESSAVG: 45102000 -30.4865 -40.0734 10.4846 -40.0734 17.8743 -35.7977 10.4846 -35.7977 12.6802 GPRESSAVG: 45102000 -30.5325 -42.1634 10.2876 -37.3892 16.9672 -35.2505 10.5767 -35.3587 12.181 TIMING: 45102000 CPU: 22358.3, 0.00842601/step Wall: 22358.3, 0.00842601/step, 11.4641 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45102000 1842.6478 10343.1963 6844.1770 76.5613 -67979.1033 -482.2348 0.0000 0.0000 21911.2541 -27443.5015 309.6868 -49354.7556 -27278.2446 310.0319 340.5959 373.7497 310925.7727 0.0227 -0.4615 LDB: ============= START OF LOAD BALANCING ============== 22362.8 LDB: ============== END OF LOAD BALANCING =============== 22362.8 LDB: =============== DONE WITH MIGRATION ================ 22362.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22363.1 LDB: Largest compute 140 load 0.042252 is 14.1% of average load 0.299923 LDB: Average compute 0.010250 is 3.4% of average load 0.299923 LDB: TIME 22363.1 LOAD: AVG 0.299923 MAX 0.325823 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22363.1 LOAD: AVG 0.299923 MAX 0.325823 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22363.1 LOAD: AVG 0.299923 MAX 0.316319 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22363.1 LDB: =============== DONE WITH MIGRATION ================ 22363.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45102500 -296.386 27.081 254.586 27.081 -356.273 -235.873 254.586 -235.873 -318.199 GPRESSURE: 45102500 -233.475 262.338 165.303 -39.7531 -407.233 -143.265 198.108 -266.436 -301.78 PRESSAVG: 45102500 -11.9211 -34.1255 31.8208 -34.1255 6.64729 -7.43259 31.8208 -7.43259 5.93136 GPRESSAVG: 45102500 -13.0689 -32.8174 31.5937 -33.8061 6.99006 -6.98495 31.4901 -8.57308 5.75388 TIMING: 45102500 CPU: 22362.5, 0.00849007/step Wall: 22362.5, 0.00849007/step, 11.55 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45102500 1926.8521 10332.5761 6871.2561 83.5420 -67981.8190 -508.9789 0.0000 0.0000 21893.3366 -27383.2351 309.4336 -49276.5717 -27217.4737 310.1728 -323.6195 -314.1624 311206.3181 0.2192 -0.1083 PRESSURE: 45103000 12.2586 107.37 -163.311 107.37 234.247 -303.851 -163.311 -303.851 -462.757 GPRESSURE: 45103000 55.9066 151.915 -228.453 123.687 122.154 -236.62 -341.535 -373.181 -377.072 PRESSAVG: 45103000 -31.3552 -89.12 -15.1732 -89.12 18.0437 -49.8443 -15.1732 -49.8443 -21.5973 GPRESSAVG: 45103000 -30.3226 -87.5948 -15.4972 -89.2268 19.0247 -50.3983 -15.3579 -46.7277 -21.0919 TIMING: 45103000 CPU: 22366.7, 0.00845428/step Wall: 22366.7, 0.00845428/step, 11.5002 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45103000 1909.5721 10345.6421 6852.9500 77.2079 -68320.6621 -395.0688 0.0000 0.0000 21942.6501 -27587.7087 310.1306 -49530.3588 -27411.6642 310.4463 -72.0838 -66.3370 311206.9444 -11.6363 -10.7966 PRESSURE: 45103500 425.041 23.5583 -176.627 23.5583 7.1228 -330.982 -176.627 -330.982 -731.457 GPRESSURE: 45103500 480.792 -99.5758 -196.079 -52.733 -166.636 -318.101 -66.0029 -252.404 -582.22 PRESSAVG: 45103500 -90.6167 -17.8871 -16.9348 -17.8871 73.8782 0.171167 -16.9348 0.171167 6.54505 GPRESSAVG: 45103500 -90.0718 -20.5099 -17.1205 -19.2049 74.2194 0.781435 -15.1548 -0.771051 7.40802 TIMING: 45103500 CPU: 22370.9, 0.00841978/step Wall: 22370.9, 0.00841978/step, 11.4521 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45103500 1923.4360 10348.0143 6871.3492 92.7569 -68102.1956 -558.1327 0.0000 0.0000 21919.1474 -27505.6245 309.7984 -49424.7720 -27337.0798 309.3209 -99.7646 -89.3546 309797.6664 -3.3978 -2.8148 LDB: ============= START OF LOAD BALANCING ============== 22376.3 LDB: ============== END OF LOAD BALANCING =============== 22376.3 LDB: =============== DONE WITH MIGRATION ================ 22376.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22376.6 LDB: Largest compute 145 load 0.043930 is 14.6% of average load 0.300928 LDB: Average compute 0.010245 is 3.4% of average load 0.300928 LDB: TIME 22376.6 LOAD: AVG 0.300928 MAX 0.3243 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22376.6 LOAD: AVG 0.300928 MAX 0.3243 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22376.6 LOAD: AVG 0.300928 MAX 0.317035 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22376.6 LDB: =============== DONE WITH MIGRATION ================ 22376.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45104000 312.282 -180.692 42.0504 -180.692 654.582 -17.1318 42.0504 -17.1318 26.7719 GPRESSURE: 45104000 494.677 -63.2983 295.063 10.1596 511.832 169.284 2.47403 -99.7218 47.7351 PRESSAVG: 45104000 9.31029 -26.9738 61.5231 -26.9738 38.2462 -15.9418 61.5231 -15.9418 14.566 GPRESSAVG: 45104000 8.36547 -25.6999 64.2235 -26.493 36.3619 -16.3566 60.9138 -15.2611 13.8857 TIMING: 45104000 CPU: 22375.2, 0.00846141/step Wall: 22375.2, 0.00846141/step, 11.5075 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45104000 1871.3544 10397.9615 6793.6795 85.9347 -67920.7818 -701.5953 0.0000 0.0000 22089.3021 -27384.1449 312.2033 -49473.4471 -27215.8530 310.7774 331.2120 351.4149 310227.2611 20.7075 19.5377 PRESSURE: 45104500 -120.988 -37.2083 167.651 -37.2083 227.833 -279.342 167.651 -279.342 64.2745 GPRESSURE: 45104500 -57.072 -182.449 122.762 10.4715 217.289 -350.538 91.1286 -465.774 62.993 PRESSAVG: 45104500 3.34026 27.178 -16.6946 27.178 21.3091 25.744 -16.6946 25.744 -49.1992 GPRESSAVG: 45104500 5.83401 25.0795 -15.6347 29.4216 21.8668 25.1444 -16.4281 23.7129 -50.456 TIMING: 45104500 CPU: 22379.4, 0.00850907/step Wall: 22379.4, 0.00850907/step, 11.5712 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45104500 1809.1415 10268.5412 6869.3858 87.6825 -67825.7672 -574.0689 0.0000 0.0000 21681.3369 -27683.7483 306.4372 -49365.0852 -27510.5129 309.5625 57.0400 74.4033 311711.4987 -8.1833 -7.5851 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 -245.347 -206.861 -230.697 -206.861 -447.691 328.205 -230.697 328.205 -679.102 GPRESSURE: 45105000 -144.276 -302.617 -343.174 -92.578 -577.853 457.83 -164.42 383.872 -535.858 PRESSAVG: 45105000 14.9078 -16.9274 27.301 -16.9274 20.3892 29.0655 27.301 29.0655 0.378514 GPRESSAVG: 45105000 15.6013 -19.3451 27.073 -17.8233 17.9769 28.2524 25.9669 28.4284 -1.61605 TIMING: 45105000 CPU: 22383.7, 0.00853967/step Wall: 22383.7, 0.00853967/step, 11.6116 hours remaining, 3874.847656 MB of memory 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 1910.6123 10405.0078 6831.2780 89.1371 -67868.8015 -540.4595 0.0000 0.0000 21745.6938 -27427.5320 307.3468 -49173.2258 -27260.9772 307.5408 -457.3799 -419.3290 312623.7220 11.8918 10.6540 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45105000 PRESSURE: 45105500 -733.32 -157.678 -386.047 -157.678 92.2424 -4.61046 -386.047 -4.61046 87.6349 GPRESSURE: 45105500 -709.391 -114.92 -354.064 -203.34 113.674 183.435 -336.324 -290.763 131.983 PRESSAVG: 45105500 -45.816 -25.0988 90.7676 -25.0988 35.4476 -13.1505 90.7676 -13.1505 -24.4132 GPRESSAVG: 45105500 -47.047 -26.1721 91.2549 -23.9526 35.9353 -12.2641 91.0109 -12.3331 -24.4054 TIMING: 45105500 CPU: 22388, 0.0085457/step Wall: 22388, 0.0085457/step, 11.6186 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45105500 1905.0122 10463.1628 6877.4104 90.8301 -67735.7309 -575.6645 0.0000 0.0000 21730.0800 -27244.8999 307.1262 -48974.9799 -27079.6008 309.4394 -184.4810 -154.5780 310891.6814 -11.5939 -11.8390 LDB: ============= START OF LOAD BALANCING ============== 22389.9 LDB: ============== END OF LOAD BALANCING =============== 22389.9 LDB: =============== DONE WITH MIGRATION ================ 22389.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22390.3 LDB: Largest compute 145 load 0.043459 is 14.5% of average load 0.300122 LDB: Average compute 0.010222 is 3.4% of average load 0.300122 LDB: TIME 22390.3 LOAD: AVG 0.300122 MAX 0.324845 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22390.3 LOAD: AVG 0.300122 MAX 0.324845 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22390.3 LOAD: AVG 0.300122 MAX 0.315948 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22390.3 LDB: =============== DONE WITH MIGRATION ================ 22390.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45106000 -54.5617 124.333 142.144 124.333 93.6402 -496.46 142.144 -496.46 196.084 GPRESSURE: 45106000 95.0671 -17.752 328.533 298.289 167.861 -559.89 -119.272 -232.439 33.6675 PRESSAVG: 45106000 18.1804 -35.3293 15.4909 -35.3293 -4.94358 16.0311 15.4909 16.0311 -0.328958 GPRESSAVG: 45106000 18.0369 -35.2074 14.955 -35.4091 -4.14619 17.4281 15.7371 14.3272 -0.900979 TIMING: 45106000 CPU: 22392.2, 0.00853332/step Wall: 22392.2, 0.00853332/step, 11.6006 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45106000 1831.6809 10367.7464 6869.8494 81.1333 -67738.2180 -728.1190 0.0000 0.0000 21912.3266 -27403.6004 309.7020 -49315.9270 -27225.2606 309.6623 78.3876 98.8652 311816.7389 4.3026 4.3299 PRESSURE: 45106500 98.9332 228.28 75.9338 228.28 391.788 99.098 75.9338 99.098 256.925 GPRESSURE: 45106500 19.5466 226.681 -44.3465 245.232 571.556 -41.37 -89.9753 122.548 231.357 PRESSAVG: 45106500 25.7933 24.8609 26.3776 24.8609 -92.0469 -1.03457 26.3776 -1.03457 21.8319 GPRESSAVG: 45106500 24.0417 24.37 26.1114 24.1949 -92.3152 -0.735124 25.6359 -0.47991 20.9185 TIMING: 45106500 CPU: 22396.5, 0.00850927/step Wall: 22396.5, 0.00850927/step, 11.5667 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45106500 1837.4908 10400.4176 6871.2072 91.6353 -67723.1500 -659.6750 0.0000 0.0000 22072.5918 -27109.4823 311.9671 -49182.0741 -26932.7673 310.5977 249.2154 274.1534 310610.0727 -14.8072 -15.7850 PRESSURE: 45107000 118.862 -63.0846 154.389 -63.0846 78.3838 259.448 154.389 259.448 189.972 GPRESSURE: 45107000 83.4401 -280.619 43.5684 -87.8351 204.448 126.911 102.916 27.5812 180.983 PRESSAVG: 45107000 43.5629 -26.8212 -1.05388 -26.8212 -10.5948 4.07062 -1.05388 4.07062 -17.1126 GPRESSAVG: 45107000 43.5403 -29.0289 -2.37136 -28.0227 -9.29785 4.98536 -0.278266 5.63255 -16.7217 TIMING: 45107000 CPU: 22400.7, 0.00849707/step Wall: 22400.7, 0.00849707/step, 11.5489 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45107000 1865.4519 10307.4671 6799.5693 94.6640 -67917.6526 -532.7111 0.0000 0.0000 22078.8886 -27304.3229 312.0561 -49383.2115 -27143.1845 310.8550 129.0726 156.2905 310004.1906 5.2852 5.8403 LDB: ============= START OF LOAD BALANCING ============== 22403.6 LDB: ============== END OF LOAD BALANCING =============== 22403.6 LDB: =============== DONE WITH MIGRATION ================ 22403.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22403.9 LDB: Largest compute 145 load 0.044036 is 14.6% of average load 0.301418 LDB: Average compute 0.010250 is 3.4% of average load 0.301418 LDB: TIME 22403.9 LOAD: AVG 0.301418 MAX 0.325391 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22403.9 LOAD: AVG 0.301418 MAX 0.325391 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22403.9 LOAD: AVG 0.301418 MAX 0.317817 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22403.9 LDB: =============== DONE WITH MIGRATION ================ 22403.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45107500 -264.118 -654.97 -204.949 -654.97 -251.536 91.0644 -204.949 91.0644 113.568 GPRESSURE: 45107500 -391.113 -405.17 -310.644 -469.811 -105.252 109.466 -43.6417 342.808 105.621 PRESSAVG: 45107500 25.4071 7.36296 34.3322 7.36296 -45.4064 -19.0317 34.3322 -19.0317 -17.8544 GPRESSAVG: 45107500 24.6163 7.78776 33.9796 8.39325 -44.8413 -19.4676 33.8562 -17.5064 -18.8813 TIMING: 45107500 CPU: 22405, 0.00849684/step Wall: 22405, 0.00849684/step, 11.5474 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45107500 1900.0375 10288.6001 6867.5420 95.3053 -68286.6789 -484.2079 0.0000 0.0000 22015.4001 -27604.0018 311.1588 -49619.4019 -27435.5566 309.5065 -134.0287 -130.2481 309883.3158 -12.6179 -13.0355 PRESSURE: 45108000 -472.711 37.3769 -75.434 37.3769 -661.214 -3.10208 -75.434 -3.10208 -126.601 GPRESSURE: 45108000 -423.734 -139.862 -189.261 -30.2653 -693.397 62.2905 -11.9151 73.3446 -129.042 PRESSAVG: 45108000 21.9518 -46.6229 -35.8396 -46.6229 -4.62558 51.366 -35.8396 51.366 5.46966 GPRESSAVG: 45108000 22.518 -48.6429 -35.9816 -45.5093 -6.1637 50.4347 -35.1724 52.9818 3.80899 TIMING: 45108000 CPU: 22409.2, 0.00842676/step Wall: 22409.2, 0.00842676/step, 11.451 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45108000 1883.6523 10350.6200 6807.7459 85.3951 -67710.6183 -728.5301 0.0000 0.0000 21743.2292 -27568.5061 307.3120 -49311.7352 -27394.5036 308.6430 -420.1753 -415.3908 311526.9281 7.5986 6.7211 PRESSURE: 45108500 -233.851 74.4694 -428.671 74.4694 63.1378 6.02123 -428.671 6.02123 -589.809 GPRESSURE: 45108500 -132.009 178.624 -462.137 169.403 -32.0401 65.5352 -331.545 82.8171 -596.106 PRESSAVG: 45108500 18.5058 -44.5508 35.2731 -44.5508 7.23889 6.20542 35.2731 6.20542 -4.39081 GPRESSAVG: 45108500 19.1749 -44.4989 34.5161 -45.9936 7.13242 4.06496 33.1723 3.12648 -3.07803 TIMING: 45108500 CPU: 22413.4, 0.00843964/step Wall: 22413.4, 0.00843964/step, 11.4674 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45108500 1785.9468 10214.2129 6822.5883 94.2411 -67977.4589 -579.0946 0.0000 0.0000 21960.6481 -27678.9162 310.3849 -49639.5643 -27499.6261 309.1603 -253.5073 -253.3853 310738.4423 7.1180 7.7431 LDB: ============= START OF LOAD BALANCING ============== 22417.1 LDB: ============== END OF LOAD BALANCING =============== 22417.1 LDB: =============== DONE WITH MIGRATION ================ 22417.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22417.4 LDB: Largest compute 3089 load 0.041814 is 13.9% of average load 0.300626 LDB: Average compute 0.010234 is 3.4% of average load 0.300626 LDB: TIME 22417.4 LOAD: AVG 0.300626 MAX 0.322997 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22417.4 LOAD: AVG 0.300626 MAX 0.322997 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22417.4 LOAD: AVG 0.300626 MAX 0.317141 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22417.4 LDB: =============== DONE WITH MIGRATION ================ 22417.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45109000 -405.607 70.5946 -374.622 70.5946 -59.0398 81.7867 -374.622 81.7867 -178.452 GPRESSURE: 45109000 -271.949 118.076 -299.954 -48.3438 -219.118 108.046 -340.449 25.4024 -130.729 PRESSAVG: 45109000 -17.0733 18.2147 -12.8577 18.2147 28.5605 -10.8693 -12.8577 -10.8693 -24.9438 GPRESSAVG: 45109000 -16.351 16.4076 -12.6243 18.668 26.5304 -9.53022 -11.7517 -13.9485 -27.2378 TIMING: 45109000 CPU: 22417.7, 0.00853422/step Wall: 22417.7, 0.00853422/step, 11.5947 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45109000 1890.8516 10378.6682 6829.3985 79.7219 -67836.7991 -589.8218 0.0000 0.0000 21821.7217 -27426.2589 308.4214 -49247.9806 -27261.8067 308.7765 -214.3664 -207.2654 310293.3619 -4.4855 -5.6861 PRESSURE: 45109500 167.552 20.2505 -300.312 20.2505 -139.241 -160.021 -300.312 -160.021 802.617 GPRESSURE: 45109500 134.37 111.983 -458.676 -128.136 32.5609 -225.705 -339.797 -9.28057 729.819 PRESSAVG: 45109500 8.51756 8.31152 -13.287 8.31152 16.8339 -85.8091 -13.287 -85.8091 -2.88335 GPRESSAVG: 45109500 5.54944 9.98711 -15.4812 7.48633 17.1782 -86.5195 -13.2569 -84.6454 -2.21553 TIMING: 45109500 CPU: 22421.9, 0.00847011/step Wall: 22421.9, 0.00847011/step, 11.5064 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45109500 1809.4242 10232.8875 6825.7332 91.6075 -67700.9878 -639.7402 0.0000 0.0000 21785.5517 -27595.5238 307.9102 -49381.0755 -27427.0608 309.2423 276.9758 298.9165 310375.8877 7.4894 6.8374 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 44.7854 -576.349 2.15931 -576.349 -868.249 73.2574 2.15931 73.2574 -90.7579 GPRESSURE: 45110000 144.576 -449.995 24.6064 -280.165 -940.113 91.1262 -128.499 -155.311 -147.06 PRESSAVG: 45110000 10.4048 -26.7164 0.221291 -26.7164 0.218806 -72.5873 0.221291 -72.5873 0.179002 GPRESSAVG: 45110000 10.4978 -25.3173 1.53707 -25.7597 0.171361 -71.7967 -0.781409 -72.9182 -2.84694 TIMING: 45110000 CPU: 22426.2, 0.00854727/step Wall: 22426.2, 0.00854727/step, 11.61 hours remaining, 3874.847656 MB of memory 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 1857.7668 10322.7008 6823.6686 79.5096 -67529.9526 -860.4290 0.0000 0.0000 21904.3159 -27402.4199 309.5888 -49306.7357 -27219.3290 309.2661 -304.7405 -314.1992 310792.9047 3.6009 2.6074 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45110000 LDB: ============= START OF LOAD BALANCING ============== 22430.7 LDB: ============== END OF LOAD BALANCING =============== 22430.7 LDB: =============== DONE WITH MIGRATION ================ 22430.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22431.1 LDB: Largest compute 145 load 0.041442 is 13.8% of average load 0.300213 LDB: Average compute 0.010260 is 3.4% of average load 0.300213 LDB: TIME 22431.1 LOAD: AVG 0.300213 MAX 0.328447 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22431.1 LOAD: AVG 0.300213 MAX 0.328447 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22431.1 LOAD: AVG 0.300213 MAX 0.315788 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22431.1 LDB: =============== DONE WITH MIGRATION ================ 22431.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45110500 -697.487 295.172 263.03 295.172 -109.795 55.2637 263.03 55.2637 -630.019 GPRESSURE: 45110500 -595.66 123.89 264.768 278.691 -164.725 128.513 330.411 -98.5148 -639.87 PRESSAVG: 45110500 99.4335 32.705 -8.00616 32.705 -46.5461 -11.3449 -8.00616 -11.3449 -6.19237 GPRESSAVG: 45110500 100.584 31.4835 -6.05567 33.677 -47.8911 -11.345 -7.53288 -11.8467 -6.17311 TIMING: 45110500 CPU: 22430.5, 0.0085718/step Wall: 22430.5, 0.0085718/step, 11.6422 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45110500 1905.5013 10300.9963 6846.2680 88.8280 -67598.7199 -691.0077 0.0000 0.0000 21920.2243 -27227.9096 309.8136 -49148.1339 -27058.8094 310.7073 -479.1001 -466.7520 311285.6079 15.5650 15.5068 PRESSURE: 45111000 -186.765 370.402 -216.841 370.402 -53.2834 257.152 -216.841 257.152 312.467 GPRESSURE: 45111000 -165.817 172.803 -175.891 460.383 -112.61 330.438 -15.0988 150.218 354.707 PRESSAVG: 45111000 -0.274796 -31.7802 28.9741 -31.7802 4.1026 -14.2268 28.9741 -14.2268 -0.979709 GPRESSAVG: 45111000 -0.593219 -32.7085 28.4168 -29.6349 6.03793 -15.5059 29.2182 -12.3511 1.46937 TIMING: 45111000 CPU: 22434.8, 0.00856588/step Wall: 22434.8, 0.00856588/step, 11.6329 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45111000 1827.3357 10364.2071 6813.2258 69.8301 -67585.5630 -755.9443 0.0000 0.0000 22013.6516 -27253.2569 311.1341 -49266.9085 -27083.1913 310.7028 24.1393 25.4268 310377.3150 0.9494 2.3047 PRESSURE: 45111500 -244.726 21.3681 -399.592 21.3681 34.0693 -75.4291 -399.592 -75.4291 348.573 GPRESSURE: 45111500 -297.065 -32.6524 -253.36 -47.0912 117.935 -144.681 -196.212 -18.279 352.921 PRESSAVG: 45111500 7.04593 -29.3023 19.968 -29.3023 -19.7448 24.9463 19.968 24.9463 33.7238 GPRESSAVG: 45111500 8.14212 -28.1841 19.1894 -30.4126 -20.7424 21.7475 20.1101 24.5533 32.9964 TIMING: 45111500 CPU: 22439, 0.00852116/step Wall: 22439, 0.00852116/step, 11.571 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45111500 1891.1894 10198.5777 6824.2890 78.8437 -67730.7289 -652.1662 0.0000 0.0000 21853.2015 -27536.7938 308.8663 -49389.9953 -27364.0031 309.5937 45.9723 57.9304 311004.2661 7.0083 6.7987 LDB: ============= START OF LOAD BALANCING ============== 22444.4 LDB: ============== END OF LOAD BALANCING =============== 22444.4 LDB: =============== DONE WITH MIGRATION ================ 22444.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22444.8 LDB: Largest compute 145 load 0.044250 is 14.7% of average load 0.300030 LDB: Average compute 0.010217 is 3.4% of average load 0.300030 LDB: TIME 22444.8 LOAD: AVG 0.30003 MAX 0.33492 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22444.8 LOAD: AVG 0.30003 MAX 0.33492 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22444.8 LOAD: AVG 0.30003 MAX 0.316396 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22444.8 LDB: =============== DONE WITH MIGRATION ================ 22444.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45112000 249.252 294.708 -121.68 294.708 548.954 -60.6835 -121.68 -60.6835 152.57 GPRESSURE: 45112000 207.4 138.63 -223.623 178.1 552.61 -148.109 -101.114 -296.781 189.248 PRESSAVG: 45112000 42.7775 -2.97752 35.7163 -2.97752 -14.1577 40.7043 35.7163 40.7043 6.47707 GPRESSAVG: 45112000 41.9827 -1.44933 35.7918 -3.8525 -13.0785 41.0197 33.5307 38.5529 6.68673 TIMING: 45112000 CPU: 22443.3, 0.00862938/step Wall: 22443.3, 0.00862938/step, 11.7168 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45112000 1795.5004 10385.3390 6853.6897 72.5927 -67882.2400 -562.3818 0.0000 0.0000 21833.9206 -27503.5793 308.5938 -49337.4998 -27340.5835 308.5376 316.9254 316.4193 311312.0803 11.6989 11.8636 PRESSURE: 45112500 138.436 -21.1916 -66.4486 -21.1916 150.047 -322.347 -66.4486 -322.347 339.026 GPRESSURE: 45112500 82.8527 -35.7156 -45.2182 144.619 225.049 -340.553 -73.755 -225.401 394.999 PRESSAVG: 45112500 37.743 13.193 11.6422 13.193 -47.3306 -18.1015 11.6422 -18.1015 -16.3095 GPRESSAVG: 45112500 40.0063 11.7149 11.1473 13.7917 -47.5367 -18.5915 12.4812 -16.7176 -16.7622 TIMING: 45112500 CPU: 22447.6, 0.00843777/step Wall: 22447.6, 0.00843777/step, 11.4554 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45112500 1891.3100 10333.7095 6814.7016 84.2995 -67885.5489 -456.0171 0.0000 0.0000 21816.3376 -27401.2078 308.3453 -49217.5454 -27220.6735 308.7006 209.1697 234.3002 310982.8703 -8.6324 -8.0975 PRESSURE: 45113000 -92.4529 -203.669 -45.473 -203.669 -529.594 -314.286 -45.473 -314.286 -635.11 GPRESSURE: 45113000 -74.8806 -52.4372 -145.9 -231.049 -568.252 -432.563 -7.02119 -55.8828 -600.583 PRESSAVG: 45113000 20.5526 11.3232 27.2803 11.3232 -44.233 27.613 27.2803 27.613 -13.3746 GPRESSAVG: 45113000 21.9104 13.7009 27.3164 10.9082 -46.2712 26.6105 27.8255 27.7038 -13.2579 TIMING: 45113000 CPU: 22451.8, 0.00847714/step Wall: 22451.8, 0.00847714/step, 11.5077 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45113000 1874.8415 10277.4344 6814.5309 84.4330 -67776.3316 -685.9470 0.0000 0.0000 21730.2090 -27680.8299 307.1280 -49411.0388 -27510.9655 308.9117 -419.0525 -414.5718 311175.4400 -12.3517 -12.5396 PRESSURE: 45113500 -760.548 -372.252 -137.596 -372.252 -261.609 -188.112 -137.596 -188.112 524.494 GPRESSURE: 45113500 -544.246 -361.538 -34.6005 -366.87 -291.457 -57.5484 -315.205 -272.92 410.906 PRESSAVG: 45113500 16.1291 -31.5489 -76.7058 -31.5489 -3.19038 1.31935 -76.7058 1.31935 -0.545075 GPRESSAVG: 45113500 14.2789 -30.895 -79.9433 -31.9178 -0.786198 1.46763 -75.1743 -1.01275 0.236562 TIMING: 45113500 CPU: 22456, 0.00845022/step Wall: 22456, 0.00845022/step, 11.47 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45113500 1866.5135 10434.8282 6839.2785 81.2561 -67945.3909 -501.1566 0.0000 0.0000 21892.8470 -27331.8241 309.4267 -49224.6711 -27160.0645 309.0811 -165.8874 -141.5991 312323.7590 4.1312 4.5764 LDB: ============= START OF LOAD BALANCING ============== 22458 LDB: ============== END OF LOAD BALANCING =============== 22458 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22458 LDB: ============= START OF LOAD BALANCING ============== 22458.3 LDB: Largest compute 145 load 0.044289 is 14.8% of average load 0.299633 LDB: Average compute 0.010202 is 3.4% of average load 0.299633 LDB: TIME 22458.3 LOAD: AVG 0.299633 MAX 0.323843 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22458.3 LOAD: AVG 0.299633 MAX 0.323843 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22458.3 LOAD: AVG 0.299633 MAX 0.315922 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22458.3 LDB: =============== DONE WITH MIGRATION ================ 22458.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45114000 -552.973 181.044 124.924 181.044 -662.285 19.2394 124.924 19.2394 -251.488 GPRESSURE: 45114000 -458.02 50.5949 80.1984 142.079 -764.331 -155.009 363.687 298.437 -240.817 PRESSAVG: 45114000 -3.37376 29.8335 7.34778 29.8335 26.9674 -53.0816 7.34778 -53.0816 -7.31797 GPRESSAVG: 45114000 -3.24125 29.6334 7.78969 27.3565 25.8103 -54.3066 6.69444 -52.8518 -7.43515 TIMING: 45114000 CPU: 22460.3, 0.00850192/step Wall: 22460.3, 0.00850192/step, 11.539 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45114000 1913.0614 10394.5545 6852.2879 84.5816 -67826.6675 -747.4141 0.0000 0.0000 21911.4166 -27418.1796 309.6891 -49329.5961 -27242.7590 309.7247 -488.9152 -487.7229 310803.8345 5.4252 5.0446 PRESSURE: 45114500 -428.546 -60.095 -106.311 -60.095 423.453 75.9431 -106.311 75.9431 -691.939 GPRESSURE: 45114500 -266.401 59.0227 -135.196 32.519 354.974 -75.1866 83.1402 159.259 -695.721 PRESSAVG: 45114500 -7.55325 39.5787 21.6106 39.5787 -35.4735 23.3864 21.6106 23.3864 -17.1525 GPRESSAVG: 45114500 -8.86555 38.6152 22.0346 38.4873 -35.9535 21.9879 19.4808 22.6157 -14.497 TIMING: 45114500 CPU: 22464.5, 0.00852476/step Wall: 22464.5, 0.00852476/step, 11.5688 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45114500 1928.7489 10426.9480 6846.8331 88.5306 -67995.1636 -542.3427 0.0000 0.0000 22004.6544 -27241.7913 311.0069 -49246.4457 -27077.5820 309.6717 -232.3440 -202.3825 311200.8016 -20.0597 -19.7720 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 -432.35 60.9469 148.705 60.9469 363.714 -131.064 148.705 -131.064 -6.31198 GPRESSURE: 45115000 -52.2729 90.2861 124.219 87.2379 164.536 -87.0242 200.007 159.762 -47.7035 PRESSAVG: 45115000 10.0476 -2.04741 7.46371 -2.04741 -16.0083 9.14122 7.46371 9.14122 -5.52952 GPRESSAVG: 45115000 11.6894 -2.09723 8.20975 -1.72944 -14.5326 8.92159 8.34688 12.6979 -7.64355 TIMING: 45115000 CPU: 22468.8, 0.00851199/step Wall: 22468.8, 0.00851199/step, 11.5503 hours remaining, 3874.847656 MB of memory 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 1879.4145 10316.8975 6875.2215 91.2918 -67629.8311 -616.2080 0.0000 0.0000 22083.4215 -26999.7923 312.1202 -49083.2138 -26829.9353 311.4644 -24.9828 21.5200 311789.8210 -3.8301 -3.4956 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45115000 LDB: ============= START OF LOAD BALANCING ============== 22471.6 LDB: ============== END OF LOAD BALANCING =============== 22471.6 LDB: =============== DONE WITH MIGRATION ================ 22471.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22471.9 LDB: Largest compute 145 load 0.044267 is 14.8% of average load 0.300018 LDB: Average compute 0.010234 is 3.4% of average load 0.300018 LDB: TIME 22472 LOAD: AVG 0.300018 MAX 0.323882 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22472 LOAD: AVG 0.300018 MAX 0.323882 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22472 LOAD: AVG 0.300018 MAX 0.316482 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22472 LDB: =============== DONE WITH MIGRATION ================ 22472 Info: useSync: 1 useProxySync: 0 PRESSURE: 45115500 791.24 -196.023 -259.299 -196.023 25.9607 116.897 -259.299 116.897 -317.734 GPRESSURE: 45115500 718.12 -104.495 -338.385 -123.329 -93.9164 117.84 -253.937 78.2443 -164.452 PRESSAVG: 45115500 46.7229 -3.67579 17.4339 -3.67579 -52.4646 67.0281 17.4339 67.0281 -8.73633 GPRESSAVG: 45115500 46.5236 -4.06643 18.431 -3.85317 -53.0137 65.628 14.7295 68.552 -8.14885 TIMING: 45115500 CPU: 22473, 0.00852039/step Wall: 22473, 0.00852039/step, 11.5605 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45115500 1867.0835 10447.2990 6780.9139 82.1067 -67580.9414 -573.2060 0.0000 0.0000 22091.9373 -26884.8070 312.2405 -48976.7443 -26711.5882 311.7876 166.4888 153.2506 312976.4598 -4.8260 -4.8797 PRESSURE: 45116000 -583.007 8.62378 303.94 8.62378 -668.205 -10.0239 303.94 -10.0239 -83.4094 GPRESSURE: 45116000 -476.19 -46.8359 369.281 46.8057 -548.138 48.6556 293.204 -89.7148 -218.036 PRESSAVG: 45116000 87.4716 -10.2811 26.3109 -10.2811 -71.8922 7.95666 26.3109 7.95666 -30.0374 GPRESSAVG: 45116000 86.6996 -9.47923 26.4381 -10.4168 -73.1225 8.70676 26.8899 8.54361 -30.3475 TIMING: 45116000 CPU: 22477.3, 0.00846455/step Wall: 22477.3, 0.00846455/step, 11.4836 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45116000 1856.0973 10342.1184 6845.6180 83.5159 -67440.5947 -730.7829 0.0000 0.0000 22133.0804 -26910.9476 312.8221 -49044.0280 -26744.9359 312.7785 -444.8736 -414.1212 312170.0874 -4.8193 -5.5901 PRESSURE: 45116500 -537.47 36.8032 450.379 36.8032 -12.8842 -619.537 450.379 -619.537 -901.873 GPRESSURE: 45116500 -400.181 18.2412 487.912 126.901 -138.558 -581.862 446.704 -604.053 -899.639 PRESSAVG: 45116500 64.4657 -16.7038 -2.59263 -16.7038 -53.6734 -11.9964 -2.59263 -11.9964 19.4439 GPRESSAVG: 45116500 61.9688 -15.744 -2.44914 -17.5277 -52.3568 -11.3268 -3.42224 -12.0597 17.8882 TIMING: 45116500 CPU: 22481.5, 0.0084466/step Wall: 22481.5, 0.0084466/step, 11.458 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45116500 1847.7767 10280.0811 6873.1811 82.7800 -67483.0341 -747.3677 0.0000 0.0000 22077.5081 -27069.0748 312.0366 -49146.5830 -26898.0827 311.6046 -484.0755 -479.4593 311315.4198 10.0787 9.1667 LDB: ============= START OF LOAD BALANCING ============== 22485.2 LDB: ============== END OF LOAD BALANCING =============== 22485.2 LDB: =============== DONE WITH MIGRATION ================ 22485.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22485.5 LDB: Largest compute 145 load 0.042214 is 14.1% of average load 0.299904 LDB: Average compute 0.010239 is 3.4% of average load 0.299904 LDB: TIME 22485.5 LOAD: AVG 0.299904 MAX 0.322846 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22485.5 LOAD: AVG 0.299904 MAX 0.322846 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22485.5 LOAD: AVG 0.299904 MAX 0.316258 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22485.5 LDB: =============== DONE WITH MIGRATION ================ 22485.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45117000 313.08 -66.0073 -50.8656 -66.0073 -806.897 -62.0884 -50.8656 -62.0884 -822.412 GPRESSURE: 45117000 312.052 -135.504 -121.558 1.14575 -820.382 -57.6375 121.628 33.4824 -695.095 PRESSAVG: 45117000 43.8397 27.3101 88.0587 27.3101 -11.3693 33.0582 88.0587 33.0582 -36.5971 GPRESSAVG: 45117000 43.2453 24.1006 87.879 28.2091 -11.8698 33.0938 87.3583 33.0824 -34.7535 TIMING: 45117000 CPU: 22485.7, 0.0084791/step Wall: 22485.7, 0.0084791/step, 11.501 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45117000 1851.4606 10320.8737 6853.5063 81.5129 -67731.6290 -582.8261 0.0000 0.0000 21909.2356 -27297.8661 309.6583 -49207.1017 -27122.6036 309.9274 -438.7429 -401.1415 311944.3733 -1.3756 -1.1260 PRESSURE: 45117500 -403.036 -60.974 281.262 -60.974 -381.464 -199.047 281.262 -199.047 -524.099 GPRESSURE: 45117500 -312.198 106.416 341.242 -228.043 -273.856 -183.332 143.426 -224.63 -640.915 PRESSAVG: 45117500 47.1108 11.096 5.55489 11.096 -31.6279 42.6983 5.55489 42.6983 19.6584 GPRESSAVG: 45117500 44.7468 13.0023 6.35477 13.7385 -31.1052 43.0505 7.25839 42.9161 18.6898 TIMING: 45117500 CPU: 22490, 0.00843082/step Wall: 22490, 0.00843082/step, 11.4343 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45117500 1905.5424 10314.0485 6840.8716 86.0805 -67348.4757 -831.4975 0.0000 0.0000 21827.1277 -27206.3024 308.4978 -49033.4301 -27028.8550 310.1105 -436.1997 -408.9896 311855.6404 11.7138 10.7771 PRESSURE: 45118000 19.6618 154.465 26.3491 154.465 -659.7 -207.919 26.3491 -207.919 -420.566 GPRESSURE: 45118000 72.3443 394.392 93.3442 -23.6154 -765.015 -126.56 -91.6044 -97.453 -345.117 PRESSAVG: 45118000 -37.5138 23.813 -9.45348 23.813 13.5583 31.3482 -9.45348 31.3482 13.2856 GPRESSAVG: 45118000 -36.9593 23.0248 -8.03819 23.5962 14.2103 31.3142 -11.2323 28.9969 13.8308 TIMING: 45118000 CPU: 22494.2, 0.00845745/step Wall: 22494.2, 0.00845745/step, 11.4692 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45118000 1826.2187 10186.7954 6813.0699 79.7695 -67560.7488 -686.2795 0.0000 0.0000 21973.9470 -27367.2277 310.5729 -49341.1747 -27190.8056 309.8626 -353.5347 -345.9292 311021.0791 -3.5566 -2.9728 LDB: ============= START OF LOAD BALANCING ============== 22498.7 LDB: ============== END OF LOAD BALANCING =============== 22498.7 LDB: =============== DONE WITH MIGRATION ================ 22498.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22499 LDB: Largest compute 2961 load 0.042261 is 14.0% of average load 0.301645 LDB: Average compute 0.010275 is 3.4% of average load 0.301645 LDB: TIME 22499 LOAD: AVG 0.301645 MAX 0.322002 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22499 LOAD: AVG 0.301645 MAX 0.322002 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22499 LOAD: AVG 0.301645 MAX 0.318221 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22499 LDB: =============== DONE WITH MIGRATION ================ 22499.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45118500 -167.096 -39.4674 -143.035 -39.4674 553.78 227.116 -143.035 227.116 440.795 GPRESSURE: 45118500 -108.991 -24.5964 -83.6707 -130.428 553.055 39.5585 -39.7997 272.963 426.461 PRESSAVG: 45118500 1.06468 9.16237 -76.4071 9.16237 15.7233 -48.5827 -76.4071 -48.5827 4.86331 GPRESSAVG: 45118500 0.770119 10.3454 -77.5335 7.70817 17.0466 -50.1624 -75.66 -48.2952 4.72446 TIMING: 45118500 CPU: 22498.4, 0.00848099/step Wall: 22498.4, 0.00848099/step, 11.5 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45118500 1890.1051 10284.4847 6849.6010 91.5395 -67882.5303 -618.8267 0.0000 0.0000 21885.0153 -27500.6113 309.3160 -49385.6266 -27323.7776 309.9013 275.8262 290.1750 310350.2022 7.2171 7.5137 PRESSURE: 45119000 -447.217 34.1747 -455.417 34.1747 -22.0391 371.515 -455.417 371.515 -860.502 GPRESSURE: 45119000 -526.678 76.9774 -336.012 -65.1445 45.8593 486.91 -344.105 306.064 -816.14 PRESSAVG: 45119000 34.5338 -17.8629 24.9441 -17.8629 -7.51987 -63.396 24.9441 -63.396 35.6319 GPRESSAVG: 45119000 33.9348 -19.5942 23.4896 -16.0394 -6.06009 -62.7498 24.1761 -59.9076 35.308 TIMING: 45119000 CPU: 22502.6, 0.00841788/step Wall: 22502.6, 0.00841788/step, 11.4132 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45119000 1915.9078 10318.0933 6808.6019 78.9207 -67392.7813 -998.4073 0.0000 0.0000 21748.0988 -27521.5662 307.3808 -49269.6650 -27350.2086 310.1933 -443.2524 -432.3194 310071.3376 20.8819 21.0609 PRESSURE: 45119500 92.7385 -156.973 -171.589 -156.973 -39.5072 126.321 -171.589 126.321 -239.038 GPRESSURE: 45119500 130.395 -81.4841 -112.647 -74.5999 -26.9601 -20.6232 -6.40074 222.565 -138.447 PRESSAVG: 45119500 -41.9161 4.04715 35.4585 4.04715 26.475 -40.5411 35.4585 -40.5411 -15.121 GPRESSAVG: 45119500 -42.4202 7.48389 35.6067 5.21822 27.73 -40.0166 37.1383 -40.5137 -15.5448 TIMING: 45119500 CPU: 22506.9, 0.00849549/step Wall: 22506.9, 0.00849549/step, 11.5173 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45119500 1848.9811 10399.0852 6891.8271 78.8076 -67853.9991 -639.1461 0.0000 0.0000 21789.3180 -27485.1263 307.9634 -49274.4442 -27319.8847 309.3998 -61.9357 -11.6708 310566.8058 -10.1874 -10.0784 LDB: ============= START OF LOAD BALANCING ============== 22512.2 LDB: ============== END OF LOAD BALANCING =============== 22512.2 LDB: =============== DONE WITH MIGRATION ================ 22512.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22512.6 LDB: Largest compute 2961 load 0.044473 is 14.8% of average load 0.299950 LDB: Average compute 0.010233 is 3.4% of average load 0.299950 LDB: TIME 22512.6 LOAD: AVG 0.29995 MAX 0.326082 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22512.6 LOAD: AVG 0.29995 MAX 0.326082 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22512.6 LOAD: AVG 0.29995 MAX 0.316256 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22512.6 LDB: =============== DONE WITH MIGRATION ================ 22512.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45120000 -463.816 -319.44 24.0481 -319.44 -359.508 -20.3077 24.0481 -20.3077 -85.9856 GPRESSURE: 45120000 -658.6 -125.471 -20.5432 -256.123 -169.675 -160.056 177.939 28.5719 -24.7609 PRESSAVG: 45120000 -93.1873 -2.74217 22.5295 -2.74217 120.542 -10.1186 22.5295 -10.1186 -29.0883 GPRESSAVG: 45120000 -94.2737 -6.44233 24.0835 -2.57291 118.188 -9.27472 20.7187 -9.48217 -28.2288 TIMING: 45120000 CPU: 22511.1, 0.00846323/step Wall: 22511.1, 0.00846323/step, 11.4724 hours remaining, 3874.847656 MB of memory 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 1859.6844 10395.2898 6796.4634 89.3064 -67797.8744 -597.9213 0.0000 0.0000 21972.9029 -27282.1488 310.5582 -49255.0516 -27106.7362 309.9410 -303.1032 -284.3454 311825.3913 -0.5777 -1.4382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45120000 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: 45120500 -153.33 -17.0299 88.2683 -17.0299 85.5278 392.472 88.2683 392.472 109.666 GPRESSURE: 45120500 -36.1173 83.8391 179.315 -88.3217 65.77 312.455 146.865 248.97 110.674 PRESSAVG: 45120500 -82.6741 11.3069 -20.5164 11.3069 104.874 35.4424 -20.5164 35.4424 2.96582 GPRESSAVG: 45120500 -82.8677 10.8677 -23.1113 10.9551 103.506 37.2947 -20.3753 35.1968 2.97489 TIMING: 45120500 CPU: 22515.3, 0.00846996/step Wall: 22515.3, 0.00846995/step, 11.4803 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45120500 1943.8863 10351.6918 6856.8643 76.3939 -67729.2883 -550.0142 0.0000 0.0000 21741.0271 -27309.4389 307.2809 -49050.4661 -27151.7539 309.3339 13.9547 46.7756 312066.1741 8.3886 7.8712 PRESSURE: 45121000 -203.686 -161.541 -124.755 -161.541 -274.501 -19.8857 -124.755 -19.8857 -156.32 GPRESSURE: 45121000 -218.303 -105.616 -43.7894 -33.5466 -203.608 103.043 27.2353 -3.56779 -133.512 PRESSAVG: 45121000 -59.2611 -2.00188 17.022 -2.00188 24.1343 52.218 17.022 52.218 0.696402 GPRESSAVG: 45121000 -58.6889 -2.22441 18.4277 -0.890628 24.2127 52.8044 16.5555 50.3506 1.45474 TIMING: 45121000 CPU: 22519.6, 0.00845087/step Wall: 22519.6, 0.00845087/step, 11.4533 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45121000 1900.9265 10324.5207 6833.9219 72.5720 -67778.4372 -543.3732 0.0000 0.0000 21956.6907 -27233.1785 310.3290 -49189.8693 -27057.1977 310.0202 -211.5024 -185.1408 312018.9168 -11.4768 -11.0071 PRESSURE: 45121500 188.757 197.143 -168.443 197.143 276.561 -133.397 -168.443 -133.397 -52.4702 GPRESSURE: 45121500 332.923 167.711 -129.436 99.0706 298.218 -119.781 -170.621 1.00765 -78.1956 PRESSAVG: 45121500 26.5385 19.4665 5.21931 19.4665 19.0856 -2.13093 5.21931 -2.13093 -20.9219 GPRESSAVG: 45121500 25.2322 21.1024 5.99504 18.8965 19.6258 -2.83269 3.39162 0.0251504 -19.6984 TIMING: 45121500 CPU: 22523.8, 0.00843916/step Wall: 22523.8, 0.00843916/step, 11.4362 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45121500 1857.0420 10286.2892 6843.3455 77.4976 -67503.5510 -720.2427 0.0000 0.0000 22086.2670 -27073.3525 312.1604 -49159.6195 -26886.1556 310.6166 137.6158 184.3153 311276.8030 8.2341 8.3865 LDB: ============= START OF LOAD BALANCING ============== 22525.8 LDB: ============== END OF LOAD BALANCING =============== 22525.8 LDB: =============== DONE WITH MIGRATION ================ 22525.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22526.1 LDB: Largest compute 3089 load 0.041660 is 13.9% of average load 0.299930 LDB: Average compute 0.010243 is 3.4% of average load 0.299930 LDB: TIME 22526.1 LOAD: AVG 0.29993 MAX 0.326607 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22526.1 LOAD: AVG 0.29993 MAX 0.326607 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22526.1 LOAD: AVG 0.29993 MAX 0.315803 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22526.1 LDB: =============== DONE WITH MIGRATION ================ 22526.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45122000 63.5037 -247.976 -218.145 -247.976 -297.434 -321.105 -218.145 -321.105 -530.78 GPRESSURE: 45122000 177.793 25.8665 -232.534 -209.884 -283.614 -174.816 -144.821 -250.968 -602.688 PRESSAVG: 45122000 33.1585 21.1803 -12.0379 21.1803 -37.0606 8.80352 -12.0379 8.80352 -6.67926 GPRESSAVG: 45122000 33.0496 21.3649 -10.8006 21.2952 -36.5477 8.74947 -12.6011 4.9136 -7.39552 TIMING: 45122000 CPU: 22528, 0.0084954/step Wall: 22528, 0.0084954/step, 11.5113 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45122000 1861.8364 10393.7155 6854.8061 88.9598 -67342.9818 -884.7076 0.0000 0.0000 21811.7816 -27216.5901 308.2809 -49028.3717 -27051.5878 310.2179 -254.9035 -236.1695 311907.1796 -3.5271 -3.6312 PRESSURE: 45122500 -31.4159 -237.55 -221.992 -237.55 -312.536 -179.417 -221.992 -179.417 -365.84 GPRESSURE: 45122500 201.173 -240.989 -95.3209 -330.206 -391.276 -195.63 -199.252 -135.279 -428.696 PRESSAVG: 45122500 -8.69809 8.72222 -14.2099 8.72222 30.0492 -46.3505 -14.2099 -46.3505 -10.3018 GPRESSAVG: 45122500 -10.5435 7.48713 -15.7371 12.1337 31.6146 -44.5505 -12.473 -43.1852 -9.865 TIMING: 45122500 CPU: 22532.3, 0.00852521/step Wall: 22532.3, 0.00852521/step, 11.5505 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45122500 1882.6361 10286.1730 6801.3952 89.7258 -67605.6744 -511.8414 0.0000 0.0000 21905.1037 -27152.4820 309.5999 -49057.5857 -26978.8673 309.9468 -236.5972 -206.2662 312364.7838 3.6831 3.7354 PRESSURE: 45123000 351.453 178.958 -372.344 178.958 539.819 -85.8467 -372.344 -85.8467 922.846 GPRESSURE: 45123000 329.257 27.6901 -407.466 -60.8879 671.98 -109.572 -230.235 -94.1311 845.148 PRESSAVG: 45123000 -102.762 28.1163 -13.6069 28.1163 105.809 -47.7921 -13.6069 -47.7921 -5.05617 GPRESSAVG: 45123000 -102.426 28.0328 -11.4981 26.905 105.58 -47.9512 -13.4661 -47.4146 -5.58699 TIMING: 45123000 CPU: 22536.5, 0.008447/step Wall: 22536.5, 0.008447/step, 11.4433 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45123000 1815.2276 10345.8672 6780.7783 83.5901 -67599.5488 -669.3940 0.0000 0.0000 22137.7274 -27105.7522 312.8877 -49243.4796 -26924.7956 310.7289 604.7061 615.4614 312733.4600 -0.6697 -0.8111 LDB: ============= START OF LOAD BALANCING ============== 22539.4 LDB: ============== END OF LOAD BALANCING =============== 22539.4 LDB: =============== DONE WITH MIGRATION ================ 22539.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22539.7 LDB: Largest compute 145 load 0.043011 is 14.4% of average load 0.299087 LDB: Average compute 0.010202 is 3.4% of average load 0.299087 LDB: TIME 22539.7 LOAD: AVG 0.299087 MAX 0.323302 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22539.7 LOAD: AVG 0.299087 MAX 0.323302 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22539.7 LOAD: AVG 0.299087 MAX 0.314937 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22539.7 LDB: =============== DONE WITH MIGRATION ================ 22539.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45123500 -47.4785 -275.115 70.4444 -275.115 336.646 279.363 70.4444 279.363 -179.389 GPRESSURE: 45123500 -31.8962 -284.201 -71.8683 -492.028 374.654 185.095 32.9665 390.6 -127.867 PRESSAVG: 45123500 7.02301 30.0147 -27.2624 30.0147 12.9068 4.50641 -27.2624 4.50641 -11.6018 GPRESSAVG: 45123500 7.70259 29.2573 -26.894 29.448 11.627 6.9806 -27.1566 3.82553 -10.0383 TIMING: 45123500 CPU: 22540.8, 0.00845751/step Wall: 22540.8, 0.00845751/step, 11.4564 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45123500 1910.7609 10336.3765 6855.7636 80.2895 -67629.5454 -557.9879 0.0000 0.0000 21995.9989 -27008.3439 310.8846 -49004.3427 -26832.6529 310.8794 36.5928 71.6304 311712.3536 2.7760 3.0971 PRESSURE: 45124000 -204.156 180.922 -103.286 180.922 71.4396 378.215 -103.286 378.215 -566.999 GPRESSURE: 45124000 -134.005 -29.4636 -104.041 276.27 -5.30464 426.248 -16.9208 76.4218 -506.198 PRESSAVG: 45124000 -47.7551 -28.2303 -72.6576 -28.2303 34.4903 5.63801 -72.6576 5.63801 -0.287667 GPRESSAVG: 45124000 -46.2096 -27.2079 -73.9804 -26.6886 34.9258 5.47992 -72.9943 6.31777 0.688692 TIMING: 45124000 CPU: 22545, 0.00843327/step Wall: 22545, 0.00843327/step, 11.4224 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45124000 1929.2844 10405.2192 6898.9668 91.4883 -67551.4119 -890.4248 0.0000 0.0000 21759.3482 -27357.5298 307.5398 -49116.8780 -27184.5236 310.1034 -233.2384 -215.1693 311396.3360 -4.5175 -3.5317 PRESSURE: 45124500 631.286 -132.504 176.332 -132.504 966.466 419.258 176.332 419.258 443.152 GPRESSURE: 45124500 588.953 -240.294 75.1576 -264.289 995.67 292.956 84.2022 332.715 486.527 PRESSAVG: 45124500 38.3497 1.64006 -33.4163 1.64006 -22.8428 53.0503 -33.4163 53.0503 -21.9463 GPRESSAVG: 45124500 36.9382 2.94682 -34.3537 1.62849 -23.805 53.6183 -32.4608 52.1083 -22.3913 TIMING: 45124500 CPU: 22549.2, 0.00848529/step Wall: 22549.2, 0.00848529/step, 11.4917 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45124500 1884.3253 10332.1495 6777.3398 98.0041 -67741.3818 -538.7118 0.0000 0.0000 21995.1467 -27193.1280 310.8725 -49188.2748 -27015.9471 310.5452 680.3012 690.3833 310180.2613 -2.1464 -3.0860 LDB: ============= START OF LOAD BALANCING ============== 22552.9 LDB: ============== END OF LOAD BALANCING =============== 22552.9 LDB: =============== DONE WITH MIGRATION ================ 22552.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22553.2 LDB: Largest compute 2961 load 0.042307 is 14.1% of average load 0.299340 LDB: Average compute 0.010248 is 3.4% of average load 0.299340 LDB: TIME 22553.2 LOAD: AVG 0.29934 MAX 0.319369 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22553.2 LOAD: AVG 0.29934 MAX 0.319369 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22553.2 LOAD: AVG 0.29934 MAX 0.315652 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22553.2 LDB: =============== DONE WITH MIGRATION ================ 22553.2 Info: useSync: 1 useProxySync: 0 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 -60.6699 -331.984 -213.577 -331.984 -501.483 -151.869 -213.577 -151.869 -201.692 GPRESSURE: 45125000 -20.356 -339.429 -414.822 -165.574 -527.152 -346.842 -269.842 -16.8531 -163.272 PRESSAVG: 45125000 10.8132 1.47875 -14.4074 1.47875 -65.5476 21.2461 -14.4074 21.2461 2.572 GPRESSAVG: 45125000 9.32001 -0.474297 -14.7769 3.05007 -66.6524 22.7653 -15.4563 21.2544 2.97078 TIMING: 45125000 CPU: 22553.4, 0.00844487/step Wall: 22553.4, 0.00844487/step, 11.4358 hours remaining, 3874.847656 MB of memory 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 1862.3757 10293.7852 6871.5125 82.5083 -67804.5355 -551.7407 0.0000 0.0000 21947.4779 -27298.6165 310.1988 -49246.0945 -27125.5851 310.2013 -254.6149 -236.9264 311947.3368 -17.3875 -18.1205 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45125000 PRESSURE: 45125500 -629.75 -253.337 27.6258 -253.337 -337.814 -10.3136 27.6258 -10.3136 -562.388 GPRESSURE: 45125500 -491.551 -220.736 88.1552 -272.038 -533.072 75.1622 223.061 -44.164 -436.714 PRESSAVG: 45125500 77.0359 -12.6759 -11.4354 -12.6759 -33.7872 5.53743 -11.4354 5.53743 12.9168 GPRESSAVG: 45125500 75.0916 -10.7734 -10.9249 -14.1613 -34.0961 5.13557 -11.2162 5.72174 13.2247 TIMING: 45125500 CPU: 22557.7, 0.00843619/step Wall: 22557.7, 0.00843619/step, 11.4228 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45125500 1922.6225 10280.9458 6862.8465 80.5999 -67663.8994 -674.1014 0.0000 0.0000 21884.9446 -27306.0415 309.3150 -49190.9861 -27135.6627 310.0531 -509.9842 -487.1123 313092.9900 18.7218 18.0734 PRESSURE: 45126000 -160.839 122.591 -18.341 122.591 51.7713 471.588 -18.341 471.588 181.918 GPRESSURE: 45126000 -145.288 34.5361 86.4027 161.397 149.337 194.039 -30.4926 284.686 95.568 PRESSAVG: 45126000 24.2617 -30.4484 44.9421 -30.4484 -7.43506 58.4459 44.9421 58.4459 8.77918 GPRESSAVG: 45126000 23.9766 -28.4333 46.5871 -32.0846 -8.60563 58.6162 43.6456 57.9997 6.78383 TIMING: 45126000 CPU: 22561.9, 0.0084275/step Wall: 22561.9, 0.0084275/step, 11.4099 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45126000 1901.7298 10308.4882 6828.6035 86.3707 -67712.6234 -552.7137 0.0000 0.0000 21859.0818 -27281.0632 308.9494 -49140.1450 -27096.0582 310.4399 24.2837 33.2055 310752.3070 8.5353 7.3849 LDB: ============= START OF LOAD BALANCING ============== 22566.4 LDB: ============== END OF LOAD BALANCING =============== 22566.4 LDB: =============== DONE WITH MIGRATION ================ 22566.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22566.7 LDB: Largest compute 3055 load 0.045128 is 15.0% of average load 0.301182 LDB: Average compute 0.010267 is 3.4% of average load 0.301182 LDB: TIME 22566.7 LOAD: AVG 0.301182 MAX 0.332206 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22566.7 LOAD: AVG 0.301182 MAX 0.332206 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22566.7 LOAD: AVG 0.301182 MAX 0.31772 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22566.7 LDB: =============== DONE WITH MIGRATION ================ 22566.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45126500 154.06 -167.687 27.9377 -167.687 56.7215 -27.0883 27.9377 -27.0883 -140.095 GPRESSURE: 45126500 120.081 -153.449 68.7997 -299.618 73.4535 56.3935 -68.1321 -234.529 -97.5199 PRESSAVG: 45126500 16.3996 -83.4338 -45.386 -83.4338 -36.3361 -9.32844 -45.386 -9.32844 -8.91489 GPRESSAVG: 45126500 17.3023 -84.2581 -43.9225 -84.1861 -36.1166 -8.75796 -43.6594 -8.24385 -8.32308 TIMING: 45126500 CPU: 22566.1, 0.00849555/step Wall: 22566.1, 0.00849555/step, 11.5009 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45126500 1890.0765 10311.4991 6867.8915 84.2179 -67978.1451 -552.6008 0.0000 0.0000 21807.4425 -27569.6184 308.2196 -49377.0609 -27408.1458 308.9114 23.5624 32.0048 310695.2370 -9.6171 -9.0458 PRESSURE: 45127000 -250.469 119.766 451.735 119.766 -16.0445 194.31 451.735 194.31 -523.418 GPRESSURE: 45127000 -210.035 -56.0278 460.398 200.495 -128.468 92.5208 569.319 153.524 -416.81 PRESSAVG: 45127000 84.809 -14.764 -46.8748 -14.764 -45.406 -24.1615 -46.8748 -24.1615 12.7864 GPRESSAVG: 45127000 84.125 -18.436 -46.984 -16.9898 -44.3832 -22.8397 -48.9913 -23.7623 13.6095 TIMING: 45127000 CPU: 22570.3, 0.00841413/step Wall: 22570.3, 0.00841413/step, 11.3895 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45127000 1953.9253 10371.4097 6868.6154 99.8650 -67993.2532 -576.5076 0.0000 0.0000 21919.7019 -27356.2435 309.8062 -49275.9454 -27181.2780 309.4770 -263.3106 -251.7712 310736.4660 17.3965 17.7837 PRESSURE: 45127500 168.183 50.5649 -392.818 50.5649 31.2034 -141.64 -392.818 -141.64 239.39 GPRESSURE: 45127500 206.238 -132.723 -324.777 6.59636 -130.333 -16.3633 -232.15 -179.777 402.547 PRESSAVG: 45127500 -56.4894 3.33808 -40.4386 3.33808 -6.1631 -24.4903 -40.4386 -24.4903 6.78218 GPRESSAVG: 45127500 -55.6517 5.15297 -41.5042 2.64582 -5.39921 -25.0264 -39.3226 -28.7217 6.04645 TIMING: 45127500 CPU: 22574.5, 0.00843056/step Wall: 22574.5, 0.00843056/step, 11.4105 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45127500 1859.4658 10450.8560 6881.0158 84.8070 -67810.7705 -709.2055 0.0000 0.0000 21873.5776 -27370.2537 309.1543 -49243.8313 -27204.7341 310.1035 146.2587 159.4839 311379.1158 -18.6234 -18.3348 LDB: ============= START OF LOAD BALANCING ============== 22579.9 LDB: ============== END OF LOAD BALANCING =============== 22579.9 LDB: =============== DONE WITH MIGRATION ================ 22579.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22580.2 LDB: Largest compute 3195 load 0.042604 is 14.2% of average load 0.300336 LDB: Average compute 0.010234 is 3.4% of average load 0.300336 LDB: TIME 22580.2 LOAD: AVG 0.300336 MAX 0.326302 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22580.2 LOAD: AVG 0.300336 MAX 0.326302 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22580.2 LOAD: AVG 0.300336 MAX 0.316231 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22580.2 LDB: =============== DONE WITH MIGRATION ================ 22580.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45128000 1.00091 229.189 338.029 229.189 -462.191 146.926 338.029 146.926 -830.004 GPRESSURE: 45128000 -85.7819 328.875 392.088 222.453 -532.181 205.074 174.877 265.814 -592.762 PRESSAVG: 45128000 -13.8861 -12.6221 -32.969 -12.6221 16.4569 70.9073 -32.969 70.9073 7.89389 GPRESSAVG: 45128000 -15.7096 -13.148 -33.23 -14.1156 14.8846 69.7651 -33.3719 71.8743 8.68239 TIMING: 45128000 CPU: 22578.8, 0.00847071/step Wall: 22578.8, 0.00847071/step, 11.4637 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45128000 1847.4173 10482.4998 6859.1415 86.4450 -67671.4771 -852.3004 0.0000 0.0000 21899.6993 -27348.5746 309.5235 -49248.2739 -27174.9980 310.5224 -430.3979 -403.5749 312254.3872 3.4882 2.6191 PRESSURE: 45128500 359.742 -98.0153 -136.553 -98.0153 -254.397 -174.496 -136.553 -174.496 329.706 GPRESSURE: 45128500 367.658 -102.299 -117.027 -13.112 -209.103 -168.132 -154.309 -105.433 360.97 PRESSAVG: 45128500 18.2028 -29.8079 23.1518 -29.8079 -51.2291 39.7356 23.1518 39.7356 -22.2463 GPRESSAVG: 45128500 17.5142 -30.8002 23.748 -30.2345 -51.567 41.3137 24.0337 38.3793 -22.7 TIMING: 45128500 CPU: 22583, 0.00839735/step Wall: 22583, 0.00839735/step, 11.3633 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45128500 1829.2915 10396.3954 6826.3598 88.8165 -67651.5497 -662.9141 0.0000 0.0000 22158.1127 -27015.4879 313.1758 -49173.6006 -26850.5858 311.5876 145.0171 173.1747 311286.2933 -18.4242 -18.9176 PRESSURE: 45129000 -116.233 96.3683 -110.3 96.3683 -84.0205 340.749 -110.3 340.749 -361.386 GPRESSURE: 45129000 -126.013 89.0076 -120.603 32.8629 -65.2047 294.032 146.984 278.78 -324.59 PRESSAVG: 45129000 25.6358 -51.9812 -28.7309 -51.9812 -0.918858 30.5143 -28.7309 30.5143 20.6615 GPRESSAVG: 45129000 23.8427 -52.2812 -27.0806 -50.7688 1.86342 29.1709 -28.0552 31.234 21.8378 TIMING: 45129000 CPU: 22587.2, 0.00843963/step Wall: 22587.2, 0.00843963/step, 11.4193 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45129000 1920.2706 10254.2336 6883.8356 75.1913 -67864.7350 -615.8031 0.0000 0.0000 21960.1958 -27386.8111 310.3786 -49347.0069 -27217.7049 311.3954 -187.2130 -171.9357 310440.8615 15.1262 15.8480 PRESSURE: 45129500 437.229 -69.057 37.1986 -69.057 -71.9764 60.7194 37.1986 60.7194 193.608 GPRESSURE: 45129500 334.346 -92.6196 123.529 -100.945 86.4871 89.2292 149.023 -66.6107 209.348 PRESSAVG: 45129500 -39.594 -18.255 7.4438 -18.255 67.1567 5.7602 7.4438 5.7602 -2.03997 GPRESSAVG: 45129500 -41.8468 -18.2356 7.56862 -17.4708 66.9088 4.92455 5.655 6.24292 -1.71159 TIMING: 45129500 CPU: 22591.4, 0.00847701/step Wall: 22591.4, 0.00847701/step, 11.4687 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45129500 1835.8292 10495.2134 6811.3678 81.8736 -67983.5689 -550.9845 0.0000 0.0000 21994.1951 -27316.0744 310.8591 -49310.2695 -27140.0853 310.3634 186.2866 210.0603 311198.1935 8.5076 7.7835 LDB: ============= START OF LOAD BALANCING ============== 22593.4 LDB: ============== END OF LOAD BALANCING =============== 22593.4 LDB: =============== DONE WITH MIGRATION ================ 22593.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22593.7 LDB: Largest compute 89 load 0.041185 is 13.7% of average load 0.301643 LDB: Average compute 0.010220 is 3.4% of average load 0.301643 LDB: TIME 22593.7 LOAD: AVG 0.301643 MAX 0.325358 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22593.7 LOAD: AVG 0.301643 MAX 0.325358 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22593.7 LOAD: AVG 0.301643 MAX 0.318141 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22593.8 LDB: =============== DONE WITH MIGRATION ================ 22593.8 Info: useSync: 1 useProxySync: 0 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 52.0295 52.4776 67.4881 52.4776 -63.6661 593.896 67.4881 593.896 -254.347 GPRESSURE: 45130000 80.8286 28.4524 9.01667 -137.634 66.5214 499.947 73.1607 442.304 -417.811 PRESSAVG: 45130000 -32.5775 5.94448 56.9735 5.94448 34.8791 27.878 56.9735 27.878 11.3579 GPRESSAVG: 45130000 -33.2999 5.88696 58.3077 5.09899 36.1975 28.1689 58.3653 27.2456 9.19768 TIMING: 45130000 CPU: 22595.7, 0.00846554/step Wall: 22595.7, 0.00846554/step, 11.452 hours remaining, 3874.847656 MB of memory 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 1858.0798 10349.8621 6836.6181 87.2584 -67658.6537 -772.8214 0.0000 0.0000 21914.4980 -27385.1587 309.7327 -49299.6567 -27219.2885 309.4881 -88.6613 -90.1538 312733.7276 4.5532 4.0318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45130000 PRESSURE: 45130500 -15.9737 66.5928 -238.863 66.5928 134.007 -292.474 -238.863 -292.474 911.961 GPRESSURE: 45130500 -78.517 -73.0702 -312.964 155.199 336.205 -160.738 -183.863 -411.188 760.752 PRESSAVG: 45130500 -1.14295 -26.5319 -40.4169 -26.5319 1.76803 25.6197 -40.4169 25.6197 -3.22991 GPRESSAVG: 45130500 -1.73835 -27.3151 -37.9091 -26.6173 2.2696 26.0956 -41.6104 25.255 -1.775 TIMING: 45130500 CPU: 22599.9, 0.00842792/step Wall: 22599.9, 0.00842792/step, 11.3999 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45130500 1851.6891 10517.5763 6843.4753 84.7120 -67823.8601 -660.8303 0.0000 0.0000 21922.5283 -27264.7095 309.8462 -49187.2377 -27098.3212 310.2792 343.3316 339.4801 311201.0731 -0.8683 -0.4146 PRESSURE: 45131000 -415.184 266.453 323.822 266.453 135.657 195.884 323.822 195.884 275.063 GPRESSURE: 45131000 -338.936 184.404 363.776 270.67 273.899 43.7447 303.672 36.2397 53.241 PRESSAVG: 45131000 71.7644 -66.2265 0.443772 -66.2265 -21.0201 -62.2489 0.443772 -62.2489 8.49144 GPRESSAVG: 45131000 72.7201 -65.0309 -2.15741 -68.7567 -20.756 -62.7955 0.334515 -58.237 8.85629 TIMING: 45131000 CPU: 22604.1, 0.00845881/step Wall: 22604.1, 0.00845881/step, 11.4405 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45131000 1887.9255 10430.0163 6868.1870 83.5391 -67850.6458 -605.1665 0.0000 0.0000 22027.7599 -27158.3846 311.3335 -49186.1445 -26990.5267 310.7684 -1.4876 -3.9322 311486.2757 19.7453 20.2734 LDB: ============= START OF LOAD BALANCING ============== 22606.9 LDB: ============== END OF LOAD BALANCING =============== 22606.9 LDB: =============== DONE WITH MIGRATION ================ 22606.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22607.3 LDB: Largest compute 2961 load 0.044956 is 14.9% of average load 0.301036 LDB: Average compute 0.010273 is 3.4% of average load 0.301036 LDB: TIME 22607.3 LOAD: AVG 0.301036 MAX 0.338728 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22607.3 LOAD: AVG 0.301036 MAX 0.338728 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22607.3 LOAD: AVG 0.301036 MAX 0.316984 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22607.3 LDB: =============== DONE WITH MIGRATION ================ 22607.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45131500 1182.72 -359.208 280.418 -359.208 -146.785 113.635 280.418 113.635 1418.13 GPRESSURE: 45131500 1212.04 -375.699 385.839 -157.851 -35.314 147.243 176.231 65.3363 1358.55 PRESSAVG: 45131500 5.99192 -65.2936 40.941 -65.2936 42.1429 13.2788 40.941 13.2788 2.29623 GPRESSAVG: 45131500 6.31994 -67.1468 41.1093 -64.3878 44.3725 13.5877 40.0646 13.4846 1.73846 TIMING: 45131500 CPU: 22608.3, 0.00848515/step Wall: 22608.3, 0.00848515/step, 11.475 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45131500 1853.8002 10439.0206 6854.2305 98.0030 -68064.6422 -375.8335 0.0000 0.0000 22048.6473 -27146.7741 311.6287 -49195.4214 -26971.9943 311.1906 818.0211 845.0946 310784.1928 16.8103 17.4770 PRESSURE: 45132000 -4.31419 -325.734 48.2642 -325.734 75.477 -527.686 48.2642 -527.686 -23.9001 GPRESSURE: 45132000 -17.2694 -313.308 28.6862 -402.525 169.878 -372.325 55.0133 -491.09 18.2099 PRESSAVG: 45132000 -45.7579 -40.6587 36.7841 -40.6587 39.5309 -15.1323 36.7841 -15.1323 18.3818 GPRESSAVG: 45132000 -47.0162 -41.6558 37.5932 -41.4859 39.664 -14.4455 37.9347 -16.8548 19.7582 TIMING: 45132000 CPU: 22612.6, 0.00848447/step Wall: 22612.6, 0.00848447/step, 11.4729 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45132000 1910.8888 10480.1851 6885.0631 97.5199 -67425.1719 -835.7778 0.0000 0.0000 21875.4341 -27011.8586 309.1806 -48887.2927 -26845.5353 311.3957 15.7542 56.9394 311259.9017 4.0516 4.1353 PRESSURE: 45132500 226.307 -222.619 -96.9247 -222.619 -350.631 -165.096 -96.9247 -165.096 608.864 GPRESSURE: 45132500 203.174 -190.722 90.6064 -156.984 -218.863 -113.99 -173.623 -12.529 502.49 PRESSAVG: 45132500 -1.83215 -58.9576 8.06326 -58.9576 -43.8145 -35.4841 8.06326 -35.4841 -11.7957 GPRESSAVG: 45132500 -2.88481 -59.8368 8.68104 -55.2861 -44.3536 -34.358 10.3527 -35.9139 -13.1258 TIMING: 45132500 CPU: 22616.8, 0.00840916/step Wall: 22616.8, 0.00840916/step, 11.3699 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45132500 1835.4144 10447.6107 6755.8329 76.9621 -67784.4334 -649.7751 0.0000 0.0000 21773.5330 -27544.8554 307.7403 -49318.3884 -27369.2107 309.7415 161.5134 162.2667 311143.6467 -19.1475 -20.1214 LDB: ============= START OF LOAD BALANCING ============== 22620.5 LDB: ============== END OF LOAD BALANCING =============== 22620.5 LDB: =============== DONE WITH MIGRATION ================ 22620.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22620.8 LDB: Largest compute 2942 load 0.042421 is 14.1% of average load 0.301229 LDB: Average compute 0.010293 is 3.4% of average load 0.301229 LDB: TIME 22620.8 LOAD: AVG 0.301229 MAX 0.327457 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22620.8 LOAD: AVG 0.301229 MAX 0.327457 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22620.8 LOAD: AVG 0.301229 MAX 0.317755 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22620.8 LDB: =============== DONE WITH MIGRATION ================ 22620.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45133000 226.775 -203.619 138.518 -203.619 451.28 6.92914 138.518 6.92914 429.312 GPRESSURE: 45133000 121.341 -405.197 118.32 69.6736 593.221 224.812 215.463 129.702 436.107 PRESSAVG: 45133000 51.647 -13.1101 -0.014776 -13.1101 -0.414451 -18.7678 -0.014776 -18.7678 -28.0811 GPRESSAVG: 45133000 51.4306 -13.7059 -0.0271625 -12.9108 1.09111 -19.6393 -1.28828 -19.0549 -29.0675 TIMING: 45133000 CPU: 22621, 0.00849059/step Wall: 22621, 0.00849059/step, 11.4788 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45133000 1895.5763 10250.0854 6868.0825 86.4846 -68304.3502 -377.1192 0.0000 0.0000 21798.3471 -27782.8935 308.0910 -49581.2406 -27619.7283 308.4796 369.1222 383.5562 308790.2584 7.7172 7.8181 PRESSURE: 45133500 140.662 154.407 -309.532 154.407 355.902 -242.803 -309.532 -242.803 536.307 GPRESSURE: 45133500 159.647 89.3197 -137.005 51.3418 354.759 -309.065 -413.119 -159.508 520.674 PRESSAVG: 45133500 -53.6328 -26.3481 -49.9866 -26.3481 -35.0029 7.1856 -49.9866 7.1856 -7.95909 GPRESSAVG: 45133500 -53.3458 -29.911 -49.9879 -26.8062 -35.7916 7.14526 -50.0626 6.63497 -6.10758 TIMING: 45133500 CPU: 22625.3, 0.00847472/step Wall: 22625.3, 0.00847472/step, 11.4562 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45133500 1925.3316 10354.5166 6846.1735 82.9458 -67938.1941 -606.9563 0.0000 0.0000 21815.1766 -27521.0063 308.3289 -49336.1829 -27349.4415 308.7053 344.2902 345.0267 311993.6516 -32.1983 -31.7483 PRESSURE: 45134000 -129.587 36.7136 133.62 36.7136 746.372 439.725 133.62 439.725 643.497 GPRESSURE: 45134000 -253.655 144.1 71.4153 -167.008 823.243 430.856 150.944 509.932 732.516 PRESSAVG: 45134000 -90.5272 21.9282 -12.864 21.9282 70.4766 30.8408 -12.864 30.8408 -9.53014 GPRESSAVG: 45134000 -90.5621 22.8971 -11.0772 21.5068 72.837 30.3346 -10.204 31.361 -11.9152 TIMING: 45134000 CPU: 22629.5, 0.0084367/step Wall: 22629.5, 0.0084367/step, 11.4036 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45134000 1807.3414 10325.5865 6797.3596 80.1902 -67734.8563 -674.4319 0.0000 0.0000 21946.1621 -27452.6483 310.1802 -49398.8104 -27280.4844 309.4896 420.0941 434.0348 310438.1550 -9.8602 -9.8801 LDB: ============= START OF LOAD BALANCING ============== 22634 LDB: ============== END OF LOAD BALANCING =============== 22634 LDB: =============== DONE WITH MIGRATION ================ 22634 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22634.4 LDB: Largest compute 1532 load 0.043371 is 14.5% of average load 0.299785 LDB: Average compute 0.010220 is 3.4% of average load 0.299785 LDB: TIME 22634.4 LOAD: AVG 0.299785 MAX 0.324546 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22634.4 LOAD: AVG 0.299785 MAX 0.324546 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22634.4 LOAD: AVG 0.299785 MAX 0.31609 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22634.4 LDB: =============== DONE WITH MIGRATION ================ 22634.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45134500 134.95 -365.235 339.729 -365.235 -28.7212 107.717 339.729 107.717 -266.096 GPRESSURE: 45134500 137.456 -238.56 315.987 -336.278 -54.7519 114.062 65.0086 -4.51337 -218.544 PRESSAVG: 45134500 -55.3785 -18.4847 -5.31439 -18.4847 2.9025 13.0246 -5.31439 13.0246 -8.01182 GPRESSAVG: 45134500 -56.7084 -18.6236 -5.75458 -17.693 2.86785 13.479 -5.77009 10.5724 -7.09879 TIMING: 45134500 CPU: 22633.8, 0.00854312/step Wall: 22633.8, 0.00854312/step, 11.5463 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45134500 1912.7225 10436.1749 6825.8532 85.5272 -68125.5805 -498.8618 0.0000 0.0000 21868.5618 -27495.6027 309.0834 -49364.1645 -27331.4886 309.9964 -53.2891 -45.2800 311213.2838 -20.1626 -20.3131 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 323.433 -306.221 343.77 -306.221 -665.676 -377.474 343.77 -377.474 -406.294 GPRESSURE: 45135000 496.826 -228.681 367.041 -253.672 -793.065 -319.817 344.03 -273.848 -429.556 PRESSAVG: 45135000 -34.779 -5.89406 -75.0141 -5.89406 42.5329 -0.485628 -75.0141 -0.485628 1.54964 GPRESSAVG: 45135000 -34.9106 -8.51605 -78.6081 -4.51616 44.3232 1.81507 -73.2999 0.964348 -0.251687 TIMING: 45135000 CPU: 22638, 0.00849768/step Wall: 22638, 0.00849768/step, 11.4837 hours remaining, 3874.847656 MB of memory 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 1983.0441 10304.3040 6847.8059 87.2020 -67896.4319 -605.2377 0.0000 0.0000 21781.0985 -27498.2151 307.8472 -49279.3136 -27332.1373 309.4629 -249.5123 -241.9317 310230.1840 3.1012 3.0536 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45135000 PRESSURE: 45135500 -369.293 107.827 322.745 107.827 -376.037 -58.5591 322.745 -58.5591 -7.15491 GPRESSURE: 45135500 -424.963 24.0216 323.087 -5.96011 -327.463 -135.379 158.756 111.892 23.3123 PRESSAVG: 45135500 -43.1383 -54.0792 -35.5416 -54.0792 -6.73111 12.4907 -35.5416 12.4907 21.3268 GPRESSAVG: 45135500 -44.2088 -54.1406 -33.6488 -53.6096 -6.58817 8.6608 -35.4899 13.4231 20.7766 TIMING: 45135500 CPU: 22642.3, 0.00847243/step Wall: 22642.3, 0.00847244/step, 11.4484 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45135500 1861.5611 10277.7937 6821.0287 89.8678 -67781.3930 -651.0127 0.0000 0.0000 22022.6573 -27359.4971 311.2614 -49382.1544 -27186.8749 309.7188 -250.8283 -243.0381 310610.3332 -9.5142 -10.0068 LDB: ============= START OF LOAD BALANCING ============== 22647.6 LDB: ============== END OF LOAD BALANCING =============== 22647.6 LDB: =============== DONE WITH MIGRATION ================ 22647.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22648 LDB: Largest compute 3258 load 0.041410 is 13.8% of average load 0.300884 LDB: Average compute 0.010265 is 3.4% of average load 0.300884 LDB: TIME 22648 LOAD: AVG 0.300884 MAX 0.323875 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22648 LOAD: AVG 0.300884 MAX 0.323875 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22648 LOAD: AVG 0.300884 MAX 0.317383 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22648 LDB: =============== DONE WITH MIGRATION ================ 22648 Info: useSync: 1 useProxySync: 0 PRESSURE: 45136000 -13.8518 15.7697 -178.582 15.7697 586.164 16.793 -178.582 16.793 -121.268 GPRESSURE: 45136000 -26.9396 9.31186 -135.062 -21.3648 491.946 -8.0471 -73.439 47.2715 11.748 PRESSAVG: 45136000 24.8125 9.30689 -19.8877 9.30689 19.0223 12.7375 -19.8877 12.7375 -4.69182 GPRESSAVG: 45136000 25.3098 10.5156 -21.5326 8.33941 19.0318 14.2967 -22.4743 13.082 -4.10329 TIMING: 45136000 CPU: 22646.5, 0.00849994/step Wall: 22646.5, 0.00849994/step, 11.4844 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45136000 1908.8462 10461.7735 6867.9475 70.6096 -67793.5610 -743.8759 0.0000 0.0000 22048.9965 -27179.2636 311.6336 -49228.2601 -27007.5391 310.8679 150.3483 158.9183 310649.1005 13.0477 13.4128 PRESSURE: 45136500 630.869 -73.8875 -100.104 -73.8875 -54.6302 -242.225 -100.104 -242.225 137.48 GPRESSURE: 45136500 561.846 27.4281 -29.2146 0.399094 93.024 -102.41 -82.9683 -258.031 155.156 PRESSAVG: 45136500 52.0648 9.78892 -17.4312 9.78892 -17.0106 -0.602119 -17.4312 -0.602119 2.26965 GPRESSAVG: 45136500 53.5651 9.7351 -17.1093 10.6045 -15.9034 0.760583 -15.759 -1.69198 3.4855 TIMING: 45136500 CPU: 22650.8, 0.00850298/step Wall: 22650.8, 0.00850298/step, 11.4873 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45136500 1881.0624 10401.5263 6931.8110 94.1012 -67918.6082 -544.6634 0.0000 0.0000 22005.8861 -27148.8847 311.0243 -49154.7707 -26984.5149 310.9602 237.9061 270.0089 310538.3428 12.4413 13.7157 PRESSURE: 45137000 74.2645 -32.1151 83.7092 -32.1151 -429.778 88.5222 83.7092 88.5222 956.405 GPRESSURE: 45137000 52.0526 -151.424 81.0892 -141.891 -123.834 53.7685 -16.0419 88.6655 717.961 PRESSAVG: 45137000 -6.15576 -16.846 -12.8999 -16.846 -29.7124 -34.8587 -12.8999 -34.8587 -23.6178 GPRESSAVG: 45137000 -5.91038 -17.644 -11.4075 -15.9668 -29.3422 -36.0095 -13.5276 -36.9982 -22.52 TIMING: 45137000 CPU: 22655, 0.00847786/step Wall: 22655, 0.00847786/step, 11.4522 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45137000 1856.9158 10324.5555 6842.7965 88.5345 -67880.7605 -516.1089 0.0000 0.0000 21997.2043 -27286.8629 310.9016 -49284.0672 -27104.9007 311.4686 200.2974 215.3933 310991.9451 -19.8286 -19.2575 PRESSURE: 45137500 -819.47 3.22167 -74.1504 3.22168 -1.65892 442.869 -74.1504 442.869 -421.481 GPRESSURE: 45137500 -799.8 -45.8632 -24.3706 -310.091 118.653 475.256 -108.258 263.06 -467.467 PRESSAVG: 45137500 56.5147 -43.6627 -30.7406 -43.6627 -5.20416 14.0867 -30.7406 14.0867 -4.93484 GPRESSAVG: 45137500 56.0211 -44.8287 -31.3869 -42.4283 -5.79199 13.0944 -28.8739 13.2802 -4.90136 TIMING: 45137500 CPU: 22659.2, 0.00845419/step Wall: 22659.2, 0.00845419/step, 11.419 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45137500 1827.5911 10239.7991 6845.9142 85.3536 -67863.8115 -701.0574 0.0000 0.0000 21821.6787 -27744.5322 308.4208 -49566.2108 -27571.7545 309.6137 -414.2034 -382.8714 310553.1765 15.4585 15.1092 LDB: ============= START OF LOAD BALANCING ============== 22661.2 LDB: ============== END OF LOAD BALANCING =============== 22661.2 LDB: =============== DONE WITH MIGRATION ================ 22661.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22661.5 LDB: Largest compute 3258 load 0.044351 is 14.8% of average load 0.300657 LDB: Average compute 0.010248 is 3.4% of average load 0.300657 LDB: TIME 22661.5 LOAD: AVG 0.300657 MAX 0.331267 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22661.5 LOAD: AVG 0.300657 MAX 0.331267 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22661.5 LOAD: AVG 0.300657 MAX 0.317034 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22661.5 LDB: =============== DONE WITH MIGRATION ================ 22661.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45138000 148.148 109.058 324.311 109.058 149.138 36.1675 324.311 36.1675 -0.117992 GPRESSURE: 45138000 219.518 64.4751 369.862 268.462 187.149 26.222 230.224 -37.7833 -29.7356 PRESSAVG: 45138000 40.003 -55.1947 -27.6111 -55.1947 -19.908 2.36053 -27.6111 2.36053 15.5412 GPRESSAVG: 45138000 41.247 -54.8168 -26.2266 -56.0048 -19.961 3.51733 -29.4027 4.12665 14.1403 TIMING: 45138000 CPU: 22663.5, 0.00846204/step Wall: 22663.5, 0.00846204/step, 11.4285 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45138000 1803.5947 10459.7322 6899.4450 80.2687 -67622.4794 -679.5296 0.0000 0.0000 21719.0313 -27339.9371 306.9700 -49058.9684 -27165.4799 308.3819 99.0559 125.6436 310317.1966 11.8788 11.8088 PRESSURE: 45138500 -725.245 -424.968 -237.511 -424.968 156.989 -134.284 -237.511 -134.284 -18.8116 GPRESSURE: 45138500 -742.683 -615.175 -304.905 -383.601 291.874 -49.9141 -107.363 -159.465 -63.3865 PRESSAVG: 45138500 -20.5283 -127.19 -37.3511 -127.19 21.2032 6.64365 -37.3511 6.64365 9.78174 GPRESSAVG: 45138500 -20.2505 -128.929 -37.7473 -128.482 20.5121 6.16986 -37.6024 9.51107 11.7427 TIMING: 45138500 CPU: 22667.7, 0.00851772/step Wall: 22667.7, 0.00851772/step, 11.5025 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45138500 1817.8469 10272.6151 6925.4679 75.5675 -67682.9176 -806.2504 0.0000 0.0000 21879.9373 -27517.7332 309.2442 -49397.6705 -27351.9729 309.3129 -195.6892 -171.3985 310957.4290 3.4855 4.0015 PRESSURE: 45139000 -684.181 26.4072 253.265 26.4072 80.5457 167.719 253.265 167.719 -382.221 GPRESSURE: 45139000 -556.359 -43.9289 220.674 79.4992 101.669 103.716 212.839 198.932 -541.819 PRESSAVG: 45139000 -108.589 -4.11003 43.3537 -4.11003 54.9607 -23.7279 43.3537 -23.7279 -35.7355 GPRESSAVG: 45139000 -104.596 -1.57991 44.9166 0.199645 54.19 -22.1087 41.9695 -24.7342 -38.0366 TIMING: 45139000 CPU: 22671.9, 0.00846981/step Wall: 22671.9, 0.00846981/step, 11.4366 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45139000 1915.3792 10335.1370 6888.9944 93.9084 -67553.7396 -803.3510 0.0000 0.0000 21677.6672 -27446.0045 306.3854 -49123.6717 -27280.1067 308.6489 -328.6188 -332.1696 312221.5421 -29.7877 -29.4808 LDB: ============= START OF LOAD BALANCING ============== 22674.8 LDB: ============== END OF LOAD BALANCING =============== 22674.8 LDB: =============== DONE WITH MIGRATION ================ 22674.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22675.1 LDB: Largest compute 3258 load 0.041403 is 13.9% of average load 0.298231 LDB: Average compute 0.010202 is 3.4% of average load 0.298231 LDB: TIME 22675.1 LOAD: AVG 0.298231 MAX 0.319816 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22675.1 LOAD: AVG 0.298231 MAX 0.319816 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22675.1 LOAD: AVG 0.298231 MAX 0.314553 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22675.1 LDB: =============== DONE WITH MIGRATION ================ 22675.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45139500 -903.935 88.8893 177.759 88.8893 -774.958 424.398 177.759 424.398 -792.043 GPRESSURE: 45139500 -788.431 124.96 40.2748 38.0798 -863.679 534.621 95.6588 293.118 -750.754 PRESSAVG: 45139500 -46.7752 -63.5539 55.4372 -63.5539 -2.65795 0.65743 55.4372 0.65743 9.77192 GPRESSAVG: 45139500 -47.3799 -62.234 55.0714 -64.117 -2.28964 2.16313 54.7932 0.30409 8.04186 TIMING: 45139500 CPU: 22676.2, 0.00847315/step Wall: 22676.2, 0.00847315/step, 11.4399 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45139500 1881.7476 10360.2711 6818.9697 86.6252 -67724.0956 -688.4262 0.0000 0.0000 21947.7273 -27317.1810 310.2023 -49264.9083 -27145.5599 309.1834 -823.6453 -800.9544 311689.8036 -13.2204 -13.8759 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 -124.876 -54.4327 -65.2348 -54.4327 -198.887 136.004 -65.2348 136.004 119.531 GPRESSURE: 45140000 -104.807 154.863 -186.275 -15.1781 -77.2646 8.71139 -8.05698 196.127 134.049 PRESSAVG: 45140000 25.9627 2.47472 49.0161 2.47472 3.47439 -38.6464 49.0161 -38.6464 2.44525 GPRESSAVG: 45140000 26.3511 3.46639 47.5952 3.29449 3.13661 -40.466 49.1041 -38.3042 3.43068 TIMING: 45140000 CPU: 22680.4, 0.00848934/step Wall: 22680.4, 0.00848934/step, 11.4606 hours remaining, 3874.847656 MB of memory 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 1878.6665 10339.0404 6867.6293 86.9496 -68064.4507 -455.3467 0.0000 0.0000 21753.4916 -27594.0200 307.4571 -49347.5116 -27422.8635 310.1730 -68.0774 -16.0077 310321.0420 10.6274 10.9728 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45140000 PRESSURE: 45140500 -572.339 102.947 -240.355 102.947 91.5633 183.253 -240.355 183.253 22.6641 GPRESSURE: 45140500 -473.099 291.187 -152.383 53.4647 135.176 309.201 -317.006 198.656 -45.7338 PRESSAVG: 45140500 15.8466 20.8032 19.0278 20.8032 -1.21488 1.72867 19.0278 1.72867 -11.1169 GPRESSAVG: 45140500 16.0449 19.6237 18.118 20.539 -2.27032 3.10928 19.2538 0.201971 -11.2891 TIMING: 45140500 CPU: 22684.9, 0.0090149/step Wall: 22684.9, 0.0090149/step, 12.1689 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45140500 1894.2162 10385.7257 6821.4784 84.3325 -67869.2317 -666.4418 0.0000 0.0000 22022.5363 -27327.3844 311.2597 -49349.9207 -27151.0835 309.4755 -152.7040 -127.8855 311335.9086 1.1716 0.8285 LDB: ============= START OF LOAD BALANCING ============== 22688.6 LDB: ============== END OF LOAD BALANCING =============== 22688.6 LDB: =============== DONE WITH MIGRATION ================ 22688.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22688.9 LDB: Largest compute 140 load 0.043312 is 14.5% of average load 0.298680 LDB: Average compute 0.010200 is 3.4% of average load 0.298680 LDB: TIME 22688.9 LOAD: AVG 0.29868 MAX 0.322487 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22688.9 LOAD: AVG 0.29868 MAX 0.322487 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22688.9 LOAD: AVG 0.29868 MAX 0.314917 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22689 LDB: =============== DONE WITH MIGRATION ================ 22689 Info: useSync: 1 useProxySync: 0 PRESSURE: 45141000 -98.8602 395.982 66.1593 395.982 118.665 -23.4005 66.1593 -23.4005 442.376 GPRESSURE: 45141000 -220.528 229.706 92.2009 93.0726 254.772 3.53905 -119.367 -13.0708 471.404 PRESSAVG: 45141000 -63.9238 -16.5049 -40.3764 -16.5049 65.3282 17.437 -40.3764 17.437 -24.3132 GPRESSAVG: 45141000 -63.6065 -17.7874 -40.2059 -16.7535 66.0371 17.0964 -40.3084 16.9179 -24.1689 TIMING: 45141000 CPU: 22689.2, 0.00847948/step Wall: 22689.2, 0.00847948/step, 11.4449 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45141000 1844.5265 10315.9377 6851.7123 86.1826 -67791.6855 -630.5665 0.0000 0.0000 21981.2188 -27342.6742 310.6757 -49323.8930 -27164.8786 310.4182 154.0602 168.5491 312170.0756 -7.6363 -7.2461 PRESSURE: 45141500 -255.007 236.864 81.6952 236.864 361.089 66.0887 81.6952 66.0887 -401.353 GPRESSURE: 45141500 -252.192 157.849 -68.0124 439.917 286.257 8.86365 268.709 28.2967 -380.03 PRESSAVG: 45141500 -32.7422 8.65137 -63.0605 8.65137 21.2301 50.8298 -63.0605 50.8298 -0.326548 GPRESSAVG: 45141500 -31.4961 8.78587 -62.3092 9.50376 20.7001 51.2808 -62.1835 49.7496 -0.794942 TIMING: 45141500 CPU: 22693.4, 0.00845743/step Wall: 22693.4, 0.00845743/step, 11.414 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45141500 1860.7109 10383.5313 6896.0738 78.9102 -67776.6638 -695.0129 0.0000 0.0000 22121.3021 -27131.1483 312.6556 -49252.4504 -26965.5990 310.7755 -98.4240 -115.3216 311356.0130 -3.9462 -3.8637 PRESSURE: 45142000 -422.782 72.5365 422.184 72.5365 -304.122 -22.1347 422.184 -22.1347 92.7171 GPRESSURE: 45142000 -312.891 71.506 329.87 -136.575 -339.848 104.469 368.915 -6.49084 86.945 PRESSAVG: 45142000 -50.4668 -15.6165 -0.183196 -15.6165 70.5031 52.064 -0.183196 52.064 43.3741 GPRESSAVG: 45142000 -49.442 -13.2105 0.306544 -16.1512 70.7407 51.8573 -0.965137 50.4185 41.8168 TIMING: 45142000 CPU: 22697.6, 0.00848831/step Wall: 22697.6, 0.00848831/step, 11.4545 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45142000 1901.0068 10434.7806 6799.6703 89.8211 -67828.2682 -629.3213 0.0000 0.0000 22077.3481 -27154.9626 312.0343 -49232.3107 -26982.9168 311.5423 -211.3957 -188.5982 311041.9881 21.1368 21.0385 LDB: ============= START OF LOAD BALANCING ============== 22702.2 LDB: ============== END OF LOAD BALANCING =============== 22702.2 LDB: =============== DONE WITH MIGRATION ================ 22702.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22702.5 LDB: Largest compute 3088 load 0.042243 is 14.0% of average load 0.300819 LDB: Average compute 0.010260 is 3.4% of average load 0.300819 LDB: TIME 22702.5 LOAD: AVG 0.300819 MAX 0.330333 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22702.5 LOAD: AVG 0.300819 MAX 0.330333 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22702.5 LOAD: AVG 0.300819 MAX 0.31711 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22702.5 LDB: =============== DONE WITH MIGRATION ================ 22702.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45142500 66.2476 215.956 -518.864 215.956 -246.956 -342.124 -518.864 -342.124 527.709 GPRESSURE: 45142500 -19.7889 234.365 -453.904 111.007 -160.372 -360.711 -190.77 -319.457 529.457 PRESSAVG: 45142500 28.0757 -17.0647 9.58396 -17.0647 -32.2593 -35.2321 9.58396 -35.2321 7.58559 GPRESSAVG: 45142500 26.4938 -18.8531 9.40584 -16.4222 -32.6199 -35.0168 11.0856 -32.446 8.64231 TIMING: 45142500 CPU: 22701.9, 0.00850356/step Wall: 22701.9, 0.00850357/step, 11.4739 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45142500 1814.4279 10280.6255 6817.9131 85.2151 -68082.6397 -514.2824 0.0000 0.0000 21959.7628 -27638.9776 310.3724 -49598.7405 -27471.3959 310.6949 115.6667 116.4320 310420.1315 1.1340 0.8387 PRESSURE: 45143000 -295.078 87.1982 75.7064 87.1982 -238.879 -377.611 75.7064 -377.611 122.509 GPRESSURE: 45143000 -331.06 80.9625 -71.7868 0.304927 -102.431 -309.557 194.198 -323.659 34.4384 PRESSAVG: 45143000 56.0962 -9.96556 -67.576 -9.96556 -76.9413 7.48131 -67.576 7.48131 13.72 GPRESSAVG: 45143000 56.1225 -11.2051 -67.5111 -8.26472 -76.7398 6.43354 -65.7995 7.38886 13.3012 TIMING: 45143000 CPU: 22706.1, 0.008449/step Wall: 22706.1, 0.008449/step, 11.3991 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45143000 1815.1295 10382.4651 6811.3422 89.5723 -67776.2311 -819.7646 0.0000 0.0000 21714.4555 -27783.0312 306.9053 -49497.4867 -27607.1930 308.5917 -137.1494 -133.0176 310482.2686 -2.3750 -2.4387 PRESSURE: 45143500 -404.653 -174.792 -188.961 -174.792 -265.933 -68.1961 -188.961 -68.1961 -33.9475 GPRESSURE: 45143500 -221.024 41.0002 -168.004 -1.6621 -407.753 -185.594 -102.699 -105.847 -52.9549 PRESSAVG: 45143500 15.3663 2.85959 -19.2827 2.85959 -26.5236 25.5961 -19.2827 25.5961 1.18473 GPRESSAVG: 45143500 14.8467 2.6011 -20.2372 1.97575 -26.5146 23.4472 -18.5218 27.0047 2.09307 TIMING: 45143500 CPU: 22710.4, 0.0084827/step Wall: 22710.4, 0.0084827/step, 11.4434 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45143500 1860.0840 10238.8608 6840.0400 93.5231 -67864.2138 -542.9397 0.0000 0.0000 21656.7390 -27717.9068 306.0896 -49374.6458 -27538.9175 307.3612 -234.8447 -227.2439 311523.7002 -3.3242 -3.1916 LDB: ============= START OF LOAD BALANCING ============== 22715.7 LDB: ============== END OF LOAD BALANCING =============== 22715.7 LDB: =============== DONE WITH MIGRATION ================ 22715.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22716.1 LDB: Largest compute 3054 load 0.040983 is 13.6% of average load 0.301085 LDB: Average compute 0.010240 is 3.4% of average load 0.301085 LDB: TIME 22716.1 LOAD: AVG 0.301085 MAX 0.326756 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22716.1 LOAD: AVG 0.301085 MAX 0.326756 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22716.1 LOAD: AVG 0.301085 MAX 0.317601 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22716.1 LDB: =============== DONE WITH MIGRATION ================ 22716.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45144000 -149.02 94.773 231.672 94.773 -308.504 -146.572 231.672 -146.572 456.959 GPRESSURE: 45144000 69.0611 289.027 258.848 142.306 -220.025 -129.74 194.032 -245.28 222.006 PRESSAVG: 45144000 4.35228 21.4671 -64.2376 21.4671 -18.335 -34.201 -64.2376 -34.201 -17.2795 GPRESSAVG: 45144000 4.84635 20.0996 -62.1492 24.0689 -18.5016 -34.7792 -66.2948 -34.7662 -16.9656 TIMING: 45144000 CPU: 22714.6, 0.00848066/step Wall: 22714.6, 0.00848066/step, 11.4395 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45144000 1840.7936 10284.3671 6844.5873 83.5600 -67710.2000 -652.7408 0.0000 0.0000 21864.3441 -27445.2887 309.0238 -49309.6328 -27267.0916 309.0112 -0.1884 23.6808 310549.0453 -10.4207 -10.2069 PRESSURE: 45144500 -437.481 342.733 -367.825 342.733 -767.026 -49.1272 -367.825 -49.1272 -913.17 GPRESSURE: 45144500 -380.758 282.664 -259.52 273.867 -805.162 2.43625 -476.956 75.2289 -954.971 PRESSAVG: 45144500 89.2017 0.97735 3.36666 0.97735 -18.5411 -13.4969 3.36666 -13.4969 5.57665 GPRESSAVG: 45144500 88.9613 2.18375 3.86119 -0.857108 -18.0605 -12.6319 3.67777 -14.5655 5.67154 TIMING: 45144500 CPU: 22718.8, 0.00845871/step Wall: 22718.8, 0.00845871/step, 11.4087 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45144500 1889.3459 10425.1866 6801.5125 85.8158 -67882.7745 -777.6425 0.0000 0.0000 22092.7947 -27365.7616 312.2527 -49458.5563 -27188.9868 310.0625 -705.8925 -713.6305 311536.2037 25.4124 25.5241 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 451.709 266.554 452.18 266.554 -153.276 8.59836 452.18 8.59836 -1018.19 GPRESSURE: 45145000 261.207 258.773 427.575 177.212 -17.1632 168.642 322.149 67.7202 -950.686 PRESSAVG: 45145000 46.1137 15.1069 19.234 15.1069 -35.5429 53.0772 19.234 53.0772 -7.76362 GPRESSAVG: 45145000 46.3331 13.58 17.6967 14.7072 -34.1518 55.8855 20.7214 52.2301 -7.3424 TIMING: 45145000 CPU: 22723.1, 0.00850449/step Wall: 22723.1, 0.00850449/step, 11.4693 hours remaining, 3874.847656 MB of memory 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 1827.4091 10355.5685 6879.3619 92.0106 -67754.2219 -593.6319 0.0000 0.0000 21774.4564 -27419.0474 307.7534 -49193.5038 -27241.7039 309.1912 -239.9200 -235.5475 311280.1336 0.9357 1.6130 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45145000 PRESSURE: 45145500 -270.383 75.0757 -340.87 75.0757 -438.527 49.6274 -340.87 49.6274 -525.108 GPRESSURE: 45145500 -228.368 -72.6712 -352.063 153.996 -410.955 77.107 -352.22 -29.9381 -547.029 PRESSAVG: 45145500 22.7915 -2.26941 13.8267 -2.26941 43.1022 10.6822 13.8267 10.6822 -11.4567 GPRESSAVG: 45145500 22.3797 -2.18169 14.1923 -0.810373 41.3658 10.0793 13.4526 12.4408 -10.8217 TIMING: 45145500 CPU: 22727.4, 0.00856337/step Wall: 22727.4, 0.00856337/step, 11.5475 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45145500 1872.3592 10394.0796 6835.1940 83.0858 -67923.1843 -644.6359 0.0000 0.0000 21837.1675 -27545.9341 308.6397 -49383.1016 -27375.1733 309.4591 -411.3394 -395.4505 311189.6992 18.1457 17.6413 LDB: ============= START OF LOAD BALANCING ============== 22729.3 LDB: ============== END OF LOAD BALANCING =============== 22729.3 LDB: =============== DONE WITH MIGRATION ================ 22729.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22729.7 LDB: Largest compute 1114 load 0.040775 is 13.6% of average load 0.300567 LDB: Average compute 0.010254 is 3.4% of average load 0.300567 LDB: TIME 22729.7 LOAD: AVG 0.300567 MAX 0.329484 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22729.7 LOAD: AVG 0.300567 MAX 0.329484 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22729.7 LOAD: AVG 0.300567 MAX 0.316967 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22729.7 LDB: =============== DONE WITH MIGRATION ================ 22729.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45146000 62.6533 91.3742 135.963 91.3742 441.291 -311.13 135.963 -311.13 -125.524 GPRESSURE: 45146000 66.4778 -0.290125 144.016 -25.9596 589.562 -219.38 252.312 -167.47 -223.847 PRESSAVG: 45146000 -44.5668 33.5634 -26.298 33.5634 74.9724 -1.39894 -26.298 -1.39894 -13.0344 GPRESSAVG: 45146000 -44.6867 35.1948 -26.251 30.4613 74.6009 -2.20043 -25.4207 -0.708222 -14.4055 TIMING: 45146000 CPU: 22731.6, 0.00851345/step Wall: 22731.6, 0.00851345/step, 11.479 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45146000 1889.6042 10335.4306 6875.5813 79.6014 -67748.8897 -743.9819 0.0000 0.0000 21815.6147 -27497.0396 308.3351 -49312.6542 -27330.3801 309.4867 126.1400 144.0643 310707.6983 5.7904 5.1696 PRESSURE: 45146500 -706.649 -189.637 -185.386 -189.637 539.404 476.66 -185.386 476.66 -438.523 GPRESSURE: 45146500 -653.201 -32.6169 -148.658 47.5978 501.371 378.406 -284.71 479.606 -396.1 PRESSAVG: 45146500 -18.5081 -15.6881 -35.4344 -15.6881 -8.97526 8.2578 -35.4344 8.2578 10.5035 GPRESSAVG: 45146500 -17.291 -15.2017 -34.0627 -16.5158 -7.79812 8.09068 -36.3956 8.24372 9.14175 TIMING: 45146500 CPU: 22735.9, 0.0085546/step Wall: 22735.9, 0.0085546/step, 11.5333 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45146500 1868.0538 10436.7173 6889.1983 92.0943 -67772.9763 -885.9562 0.0000 0.0000 21785.4995 -27587.3693 307.9095 -49372.8688 -27418.6768 309.9361 -201.9225 -182.6435 309949.8757 -5.6600 -5.3158 PRESSURE: 45147000 -61.3781 182.773 9.50204 182.773 81.9082 -42.382 9.50204 -42.382 -240.042 GPRESSURE: 45147000 231.343 256.761 -47.7322 220.849 29.5602 -9.87866 -41.0851 -209.027 -336.365 PRESSAVG: 45147000 10.028 -28.7159 -33.5053 -28.7159 27.051 35.7386 -33.5053 35.7386 -1.50043 GPRESSAVG: 45147000 10.8952 -28.6533 -35.3863 -28.5848 26.6118 34.7251 -33.9533 36.851 -1.50189 TIMING: 45147000 CPU: 22740.2, 0.00851354/step Wall: 22740.2, 0.00851354/step, 11.4767 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45147000 1872.7185 10286.1292 6809.3853 73.5716 -67862.3111 -822.4060 0.0000 0.0000 21995.1242 -27647.7883 310.8722 -49642.9125 -27474.7785 309.4993 -73.1705 -25.1540 308827.3157 11.8595 12.0017 LDB: ============= START OF LOAD BALANCING ============== 22743 LDB: ============== END OF LOAD BALANCING =============== 22743 LDB: =============== DONE WITH MIGRATION ================ 22743 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22743.3 LDB: Largest compute 2961 load 0.042560 is 14.1% of average load 0.302252 LDB: Average compute 0.010307 is 3.4% of average load 0.302252 LDB: TIME 22743.3 LOAD: AVG 0.302252 MAX 0.335864 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22743.3 LOAD: AVG 0.302252 MAX 0.335864 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22743.3 LOAD: AVG 0.302252 MAX 0.318827 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22743.4 LDB: =============== DONE WITH MIGRATION ================ 22743.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45147500 -832.404 -10.7941 243.791 -10.7941 189.644 241.042 243.791 241.042 -245.214 GPRESSURE: 45147500 -793.618 -95.0237 221.828 -2.99609 190.931 243.235 269.98 -7.21218 -164.115 PRESSAVG: 45147500 33.7564 30.4938 -6.38625 30.4938 19.2053 90.1596 -6.38625 90.1596 6.2499 GPRESSAVG: 45147500 32.3384 31.0978 -2.15945 29.7391 19.1987 92.6555 -6.58555 88.9686 8.26383 TIMING: 45147500 CPU: 22744.4, 0.00854728/step Wall: 22744.4, 0.00854728/step, 11.521 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45147500 1876.7469 10438.1054 6851.4871 81.4916 -67739.4027 -702.1511 0.0000 0.0000 21773.1450 -27420.5778 307.7348 -49193.7227 -27257.9497 309.5657 -295.9912 -255.6009 310323.4883 19.7372 19.9336 PRESSURE: 45148000 -218.222 -21.3271 28.7643 -21.3271 109.004 -304.006 28.7643 -304.006 464.394 GPRESSURE: 45148000 -162.781 -146.107 -12.4996 0.345822 -31.4723 -295.546 147.872 -315.438 522.478 PRESSAVG: 45148000 14.9316 -61.8628 -19.4836 -61.8628 -57.584 8.24661 -19.4836 8.24661 13.7845 GPRESSAVG: 45148000 16.1318 -58.8494 -20.661 -63.5444 -57.6718 6.94551 -21.6866 9.15739 14.271 TIMING: 45148000 CPU: 22748.7, 0.00851688/step Wall: 22748.7, 0.00851688/step, 11.4789 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45148000 1834.5172 10548.6672 6803.9728 80.6819 -67850.9299 -650.0144 0.0000 0.0000 21956.5155 -27276.5898 310.3265 -49233.1053 -27105.1437 310.1717 118.3923 109.4082 310589.2468 -9.6227 -9.0897 PRESSURE: 45148500 -211.198 -112.219 100.251 -112.219 -595 -100.249 100.251 -100.249 131.208 GPRESSURE: 45148500 -201.877 -172.91 127.248 -231.086 -553.136 8.56101 88.1874 -196.142 122.715 PRESSAVG: 45148500 -19.2666 -45.8431 44.0253 -45.8431 15.4415 2.49895 44.0253 2.49895 -13.8212 GPRESSAVG: 45148500 -19.2059 -45.3466 44.0147 -43.4178 13.1733 0.797594 43.1019 3.22447 -11.2995 TIMING: 45148500 CPU: 22752.9, 0.00848016/step Wall: 22752.9, 0.00848016/step, 11.4282 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45148500 1881.0377 10411.1265 6846.4902 77.1266 -67869.2486 -607.1969 0.0000 0.0000 21894.0724 -27366.5922 309.4440 -49260.6646 -27199.6514 310.3912 -224.9966 -210.7661 310038.1764 -5.8821 -5.7773 LDB: ============= START OF LOAD BALANCING ============== 22756.6 LDB: ============== END OF LOAD BALANCING =============== 22756.6 LDB: =============== DONE WITH MIGRATION ================ 22756.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22756.9 LDB: Largest compute 2961 load 0.043809 is 14.5% of average load 0.302200 LDB: Average compute 0.010291 is 3.4% of average load 0.302200 LDB: TIME 22756.9 LOAD: AVG 0.3022 MAX 0.323453 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22757 LOAD: AVG 0.3022 MAX 0.323453 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22757 LOAD: AVG 0.3022 MAX 0.318727 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22757 LDB: =============== DONE WITH MIGRATION ================ 22757 Info: useSync: 1 useProxySync: 0 PRESSURE: 45149000 -345.722 -100.405 97.6725 -100.405 125.312 -317.465 97.6725 -317.465 -673.829 GPRESSURE: 45149000 -477.745 -232.603 2.75176 136.307 232.902 -234.241 -105.012 -354.61 -639.435 PRESSAVG: 45149000 6.26277 -72.9711 56.5064 -72.9711 20.0831 32.7262 56.5064 32.7262 -1.49693 GPRESSAVG: 45149000 6.09768 -74.663 55.123 -74.5479 22.828 34.2248 57.2274 33.559 -2.22684 TIMING: 45149000 CPU: 22757.2, 0.00855326/step Wall: 22757.2, 0.00855326/step, 11.5255 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45149000 1881.2506 10454.7639 6801.9078 96.9857 -67877.4736 -588.8214 0.0000 0.0000 21932.2699 -27299.1171 309.9839 -49231.3869 -27133.8601 310.5650 -298.0794 -294.7593 309497.1873 8.2830 8.8996 PRESSURE: 45149500 597.433 -243.778 -361.706 -243.778 26.5867 -133.711 -361.706 -133.711 -69.7793 GPRESSURE: 45149500 416.656 -400.138 -257.805 -28.0678 139.205 -35.0751 -174.377 -70.7337 72.4199 PRESSAVG: 45149500 25.7133 -74.9177 28.2327 -74.9177 -62.7428 -4.6804 28.2327 -4.6804 -28.9666 GPRESSAVG: 45149500 26.9424 -75.7015 28.2564 -73.0657 -61.8835 -3.86231 26.8612 -5.95725 -27.8023 TIMING: 45149500 CPU: 22761.5, 0.00849414/step Wall: 22761.5, 0.00849414/step, 11.4447 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45149500 1854.8672 10417.1686 6896.5925 91.0964 -67748.5599 -613.6623 0.0000 0.0000 21997.4035 -27105.0940 310.9044 -49102.4975 -26937.5288 311.8806 184.7469 209.4268 310135.5822 -21.9987 -20.9144 PRESSURE: 45150000 -148.41 -437.892 -32.7926 -437.892 439.323 -18.3565 -32.7926 -18.3565 414.548 GPRESSURE: 45150000 78.8725 -411.775 76.519 -400.064 399.556 -103.35 -48.5558 133.386 268.85 PRESSAVG: 45150000 -7.41201 -25.483 -6.20172 -25.483 32.8568 -20.7061 -6.20172 -20.7061 20.7109 GPRESSAVG: 45150000 -8.72429 -26.635 -6.00883 -25.415 33.7192 -20.5275 -5.1097 -21.368 19.4916 TIMING: 45150000 CPU: 22765.7, 0.00852232/step Wall: 22765.7, 0.00852232/step, 11.4815 hours remaining, 3874.847656 MB of memory 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 1829.1708 10277.2448 6877.5588 79.9110 -67890.2156 -513.6184 0.0000 0.0000 21980.6201 -27359.3286 310.6672 -49339.9487 -27182.5310 311.6187 235.1537 249.0929 310462.1334 15.3853 14.8288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45150000 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 LDB: ============= START OF LOAD BALANCING ============== 22770.2 LDB: ============== END OF LOAD BALANCING =============== 22770.2 LDB: =============== DONE WITH MIGRATION ================ 22770.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22770.6 LDB: Largest compute 2961 load 0.043420 is 14.4% of average load 0.301491 LDB: Average compute 0.010267 is 3.4% of average load 0.301491 LDB: TIME 22770.6 LOAD: AVG 0.301491 MAX 0.328473 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22770.6 LOAD: AVG 0.301491 MAX 0.328473 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22770.6 LOAD: AVG 0.301491 MAX 0.317926 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22770.6 LDB: =============== DONE WITH MIGRATION ================ 22770.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45150500 -295.722 -579.802 -117.959 -579.802 -445.223 289.3 -117.959 289.3 19.6819 GPRESSURE: 45150500 -144.047 -309.499 -98.7043 -542.488 -423.09 271.896 -73.4935 334.865 -114.94 PRESSAVG: 45150500 -32.313 -14.0685 11.4893 -14.0685 46.3617 4.23502 11.4893 4.23502 12.3476 GPRESSAVG: 45150500 -30.1966 -11.6606 10.1428 -13.2585 44.2999 5.38504 7.63311 3.86804 13.1835 TIMING: 45150500 CPU: 22770, 0.00855923/step Wall: 22770, 0.00855923/step, 11.53 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45150500 1876.2577 10344.4786 6869.8401 80.5132 -67811.1191 -737.1335 0.0000 0.0000 21919.2459 -27457.9170 309.7998 -49377.1630 -27285.0865 309.6107 -240.4210 -227.3589 310109.4008 8.7988 9.0956 PRESSURE: 45151000 -794.336 -156.274 408.514 -156.274 -144.647 -117.526 408.514 -117.526 -275.305 GPRESSURE: 45151000 -838.043 -196.825 226.973 -250.85 -82.0247 -4.90576 352.512 37.0488 -234.828 PRESSAVG: 45151000 -89.0569 12.1907 6.36354 12.1907 -33.6033 -12.2836 6.36354 -12.2836 9.97289 GPRESSAVG: 45151000 -87.779 12.55 4.73514 9.10598 -32.7574 -10.2839 7.19967 -9.97993 9.40781 TIMING: 45151000 CPU: 22774.2, 0.0085036/step Wall: 22774.2, 0.0085036/step, 11.4539 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45151000 1904.1462 10384.5793 6824.5207 87.6220 -67759.7789 -600.2114 0.0000 0.0000 21811.1767 -27347.9455 308.2724 -49159.1221 -27183.0450 309.7976 -404.7626 -384.9654 311836.2449 -37.5625 -37.0429 PRESSURE: 45151500 -546.391 -232.997 -474.59 -232.997 -670.782 270.778 -474.59 270.778 -247.441 GPRESSURE: 45151500 -582.574 -121.647 -370.247 -276.151 -546.493 148.095 -558.43 192.431 -345.331 PRESSAVG: 45151500 24.2924 -68.8775 30.5705 -68.8775 64.2807 36.1734 30.5705 36.1734 -13.4191 GPRESSAVG: 45151500 24.4914 -68.3694 31.2372 -68.6942 67.5182 35.9615 29.7591 36.8353 -11.537 TIMING: 45151500 CPU: 22778.5, 0.00848688/step Wall: 22778.5, 0.00848688/step, 11.4302 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45151500 1861.1012 10462.0864 6846.1982 80.2178 -67676.3040 -656.5400 0.0000 0.0000 22092.8818 -26990.3586 312.2539 -49083.2404 -26818.5529 311.9687 -488.2046 -491.4658 311143.3294 25.0513 26.8242 LDB: ============= START OF LOAD BALANCING ============== 22783.9 LDB: ============== END OF LOAD BALANCING =============== 22783.9 LDB: =============== DONE WITH MIGRATION ================ 22783.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22784.2 LDB: Largest compute 2942 load 0.041039 is 13.6% of average load 0.301057 LDB: Average compute 0.010216 is 3.4% of average load 0.301057 LDB: TIME 22784.2 LOAD: AVG 0.301057 MAX 0.326396 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22784.2 LOAD: AVG 0.301057 MAX 0.326396 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22784.2 LOAD: AVG 0.301057 MAX 0.317576 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22784.2 LDB: =============== DONE WITH MIGRATION ================ 22784.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45152000 32.5844 -119.669 -37.4527 -119.669 96.2859 23.5666 -37.4527 23.5666 132.449 GPRESSURE: 45152000 196.537 -288.68 -33.1485 -13.5662 118.309 113.988 -168.422 185.642 70.9607 PRESSAVG: 45152000 -32.0451 -74.515 -23.027 -74.515 14.6056 -25.9735 -23.027 -25.9735 15.6957 GPRESSAVG: 45152000 -31.8733 -72.9466 -22.3767 -74.3477 15.7942 -25.3666 -21.5353 -26.8926 16.3169 TIMING: 45152000 CPU: 22782.8, 0.00851862/step Wall: 22782.8, 0.00851862/step, 11.4717 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45152000 1862.3226 10358.5445 6858.7296 80.0940 -67707.1787 -663.0444 0.0000 0.0000 21855.0658 -27355.4666 308.8927 -49210.5325 -27193.7498 311.0314 87.1063 128.6022 311506.6569 -0.5813 0.0793 PRESSURE: 45152500 -147.402 -132.125 -804.677 -132.125 403.357 168.117 -804.677 168.117 -832.094 GPRESSURE: 45152500 6.39925 64.5802 -600.485 -98.9293 277.83 163.227 -756.114 -174.504 -811.233 PRESSAVG: 45152500 -95.2703 -45.4749 64.4722 -45.4749 51.2084 4.23799 64.4722 4.23799 -58.5298 GPRESSAVG: 45152500 -94.9786 -46.13 64.5277 -43.8154 50.3224 5.33993 65.1108 2.50297 -56.6762 TIMING: 45152500 CPU: 22787, 0.00847594/step Wall: 22787, 0.00847594/step, 11.4131 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45152500 1880.4858 10448.0415 6851.1842 78.8957 -67950.4989 -548.3540 0.0000 0.0000 21808.3198 -27431.9259 308.2320 -49240.2458 -27263.8932 308.9962 -192.0464 -175.6678 311791.7618 -34.1972 -33.7775 PRESSURE: 45153000 -707.771 -82.083 -342.045 -82.083 -685.926 289.056 -342.045 289.056 -464.14 GPRESSURE: 45153000 -634.165 -71.7046 -215.933 -0.124876 -669.211 416.502 -362.609 249.559 -576.918 PRESSAVG: 45153000 -71.3685 -59.0002 -38.3127 -59.0002 91.0706 33.7357 -38.3127 33.7357 -7.50854 GPRESSAVG: 45153000 -70.8775 -56.9182 -36.8418 -58.6491 91.0509 31.9278 -40.5127 34.2474 -7.99123 TIMING: 45153000 CPU: 22791.3, 0.0085349/step Wall: 22791.3, 0.0085349/step, 11.4913 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45153000 1859.0278 10385.6254 6821.5136 81.8959 -67787.2694 -719.7810 0.0000 0.0000 21972.0685 -27386.9191 310.5464 -49358.9876 -27219.8222 309.4117 -619.2793 -626.7649 311155.6268 4.0645 4.0607 PRESSURE: 45153500 513.241 98.3037 -377.985 98.3037 356.879 189.129 -377.985 189.129 -132.76 GPRESSURE: 45153500 490.731 95.9874 -401.932 105.369 451.951 124.457 -354.523 149.152 -167.721 PRESSAVG: 45153500 -36.4895 -111.338 -16.9765 -111.338 51.863 2.89656 -16.9765 2.89656 17.8328 GPRESSAVG: 45153500 -38.0687 -112.683 -16.2887 -112.876 51.7138 4.48896 -16.6601 4.5111 18.2765 TIMING: 45153500 CPU: 22795.5, 0.00850804/step Wall: 22795.5, 0.00850804/step, 11.4539 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45153500 1847.6421 10245.5115 6873.9576 75.6946 -67790.8478 -539.6697 0.0000 0.0000 22075.9369 -27211.7748 312.0144 -49287.7117 -27040.8204 310.6615 245.7868 258.3199 311852.9663 11.0688 10.6405 LDB: ============= START OF LOAD BALANCING ============== 22797.5 LDB: ============== END OF LOAD BALANCING =============== 22797.5 LDB: =============== DONE WITH MIGRATION ================ 22797.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22797.8 LDB: Largest compute 2862 load 0.040895 is 13.6% of average load 0.300677 LDB: Average compute 0.010211 is 3.4% of average load 0.300677 LDB: TIME 22797.8 LOAD: AVG 0.300677 MAX 0.334057 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22797.8 LOAD: AVG 0.300677 MAX 0.334057 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22797.8 LOAD: AVG 0.300677 MAX 0.316704 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22797.8 LDB: =============== DONE WITH MIGRATION ================ 22797.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45154000 141.574 -94.5284 -80.8035 -94.5284 -96.6486 -167.421 -80.8035 -167.421 -225.709 GPRESSURE: 45154000 93.0927 -306.433 36.5533 27.498 -99.5567 -85.5971 -132.841 84.1239 -134.947 PRESSAVG: 45154000 -34.0901 -50.036 -20.4281 -50.036 45.487 -60.2559 -20.4281 -60.2559 10.5149 GPRESSAVG: 45154000 -32.9443 -48.6383 -16.5786 -50.9152 44.7838 -61.3494 -20.9948 -59.4767 12.3492 TIMING: 45154000 CPU: 22799.8, 0.00853627/step Wall: 22799.8, 0.00853627/step, 11.4908 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45154000 1830.6031 10384.3024 6842.2913 72.9824 -67576.1253 -858.5280 0.0000 0.0000 21950.2880 -27354.1861 310.2385 -49304.4741 -27182.5175 310.3592 -60.2613 -47.1370 310047.7415 7.3040 8.0629 PRESSURE: 45154500 641.19 97.7599 19.9601 97.7599 100.688 135.372 19.9601 135.372 383.292 GPRESSURE: 45154500 601.867 74.5714 -68.6748 131.578 257.697 65.4718 120.175 141.392 369.222 PRESSAVG: 45154500 -63.0071 -53.9849 33.8875 -53.9849 17.0052 -36.2071 33.8875 -36.2071 5.33919 GPRESSAVG: 45154500 -62.9747 -52.5621 33.3815 -53.6697 16.035 -36.4532 33.5222 -36.8856 4.85828 TIMING: 45154500 CPU: 22804.1, 0.00854588/step Wall: 22804.1, 0.00854587/step, 11.5025 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45154500 1900.0920 10312.8946 6825.9048 85.5968 -68303.2866 -375.7925 0.0000 0.0000 21927.0933 -27627.4976 309.9107 -49554.5909 -27452.8531 310.6161 375.0565 409.5954 309343.5998 -13.5542 -14.0271 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: 45155000 79.676 -274.339 -36.0925 -274.339 -244.869 -312.05 -36.0925 -312.05 450.346 GPRESSURE: 45155000 314.5 -321.019 -211.106 -273.124 -243.576 -265.46 -70.8693 -230.563 302.676 PRESSAVG: 45155000 35.1394 -45.9856 -51.2529 -45.9856 -34.8205 -68.6539 -51.2529 -68.6539 3.72421 GPRESSAVG: 45155000 34.358 -44.6931 -51.1071 -45.59 -33.0723 -69.089 -51.424 -69.0075 4.08125 TIMING: 45155000 CPU: 22808.3, 0.00854492/step Wall: 22808.3, 0.00854492/step, 11.5 hours remaining, 3874.847656 MB of memory 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 1885.5415 10262.5849 6815.6429 88.4334 -67939.9917 -637.3955 0.0000 0.0000 21996.2249 -27528.9596 310.8878 -49525.1845 -27348.3361 309.5503 95.0513 124.5331 310302.5638 1.3477 1.7890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45155000 LDB: ============= START OF LOAD BALANCING ============== 22811.2 LDB: ============== END OF LOAD BALANCING =============== 22811.2 LDB: =============== DONE WITH MIGRATION ================ 22811.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22811.5 LDB: Largest compute 2961 load 0.043855 is 14.5% of average load 0.301542 LDB: Average compute 0.010276 is 3.4% of average load 0.301542 LDB: TIME 22811.5 LOAD: AVG 0.301542 MAX 0.328519 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22811.5 LOAD: AVG 0.301542 MAX 0.328519 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22811.5 LOAD: AVG 0.301542 MAX 0.318024 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22811.5 LDB: =============== DONE WITH MIGRATION ================ 22811.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45155500 191.972 338.84 -124.087 338.84 307.537 96.3429 -124.087 96.3429 500.739 GPRESSURE: 45155500 284.924 332.689 -249.953 322.594 219.63 71.8442 -378.468 130.373 510.381 PRESSAVG: 45155500 -2.85274 -4.94438 -74.3939 -4.94438 -5.26821 -59.0127 -74.3939 -59.0127 -4.01778 GPRESSAVG: 45155500 -2.87311 -3.86237 -73.742 -5.88605 -4.88242 -58.817 -73.9383 -57.4001 -5.28865 TIMING: 45155500 CPU: 22812.6, 0.00858381/step Wall: 22812.6, 0.00858381/step, 11.5512 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45155500 1921.3875 10361.1945 6814.4536 90.5093 -67994.8303 -563.8338 0.0000 0.0000 21752.1889 -27618.9304 307.4386 -49371.1193 -27455.9702 308.6853 333.4158 338.3115 309534.1036 -4.0462 -4.3481 PRESSURE: 45156000 -352.616 173.361 -159.036 173.361 -443.941 252.108 -159.036 252.108 -887.266 GPRESSURE: 45156000 -241.351 287.246 -155.044 52.9397 -523.404 174.953 -102.236 216.853 -829.13 PRESSAVG: 45156000 22.5548 -10.185 18.947 -10.185 19.2627 -6.86426 18.947 -6.86426 -4.08384 GPRESSAVG: 45156000 23.1407 -8.11041 17.7322 -13.1208 17.5306 -6.50865 19.423 -6.9731 -3.41407 TIMING: 45156000 CPU: 22816.9, 0.00852935/step Wall: 22816.9, 0.00852935/step, 11.4767 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45156000 1911.5142 10339.2668 6850.6263 85.3939 -68177.8676 -704.7361 0.0000 0.0000 21811.3149 -27884.4874 308.2743 -49695.8024 -27719.7045 308.2638 -561.2743 -531.2947 310877.4493 12.5779 12.4191 PRESSURE: 45156500 -118.646 168.869 90.7265 168.869 62.3791 -410.216 90.7265 -410.216 -720.166 GPRESSURE: 45156500 -74.4274 98.9767 137.284 262.473 -44.3303 -503.203 56.3752 -358.788 -594.317 PRESSAVG: 45156500 85.0579 -68.0423 26.5003 -68.0423 -41.8538 -86.8316 26.5003 -86.8316 7.26068 GPRESSAVG: 45156500 83.4905 -69.0875 26.3693 -67.0313 -41.6002 -87.1642 26.2905 -86.3119 8.66124 TIMING: 45156500 CPU: 22821.2, 0.0085993/step Wall: 22821.2, 0.0085993/step, 11.5696 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45156500 1852.4788 10313.6225 6779.2788 87.4203 -67829.7864 -774.7105 0.0000 0.0000 22016.4509 -27555.2455 311.1736 -49571.6964 -27372.3869 308.7387 -258.8108 -237.6915 310298.8889 16.8216 16.8505 LDB: ============= START OF LOAD BALANCING ============== 22824.9 LDB: ============== END OF LOAD BALANCING =============== 22824.9 LDB: =============== DONE WITH MIGRATION ================ 22824.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22825.2 LDB: Largest compute 2961 load 0.041207 is 13.7% of average load 0.300273 LDB: Average compute 0.010253 is 3.4% of average load 0.300273 LDB: TIME 22825.2 LOAD: AVG 0.300273 MAX 0.3266 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22825.2 LOAD: AVG 0.300273 MAX 0.3266 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22825.2 LOAD: AVG 0.300273 MAX 0.316776 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22825.2 LDB: =============== DONE WITH MIGRATION ================ 22825.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45157000 564.663 -251.452 13.355 -251.452 89.0526 177.511 13.355 177.511 -368.209 GPRESSURE: 45157000 487.556 -305.599 29.4165 -294.145 229.005 153.238 17.8799 106.195 -287.568 PRESSAVG: 45157000 23.2565 -13.5631 -3.10222 -13.5631 -32.9622 -55.7726 -3.10222 -55.7726 -17.3722 GPRESSAVG: 45157000 25.0061 -15.8025 -1.8109 -14.9669 -33.2153 -55.8911 -4.43102 -55.8462 -15.4129 TIMING: 45157000 CPU: 22825.5, 0.00858958/step Wall: 22825.5, 0.00858958/step, 11.5554 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45157000 1897.4331 10222.2221 6815.8875 89.1428 -68355.6474 -357.6186 0.0000 0.0000 21842.8105 -27845.7700 308.7195 -49688.5805 -27675.3561 308.4953 95.1691 142.9976 309927.8593 -9.0260 -7.8741 PRESSURE: 45157500 -385.406 -87.2339 -77.395 -87.2339 75.0942 354.316 -77.395 354.316 -482.649 GPRESSURE: 45157500 -453.608 -200.131 -229.336 -187.901 -81.5419 180.724 -135.287 211.993 -179.701 PRESSAVG: 45157500 62.0978 1.05487 27.2115 1.05487 -38.5381 -22.9799 27.2115 -22.9799 14.5276 GPRESSAVG: 45157500 63.4582 2.01932 26.1113 -1.56848 -38.655 -24.2095 28.7981 -26.2234 14.7661 TIMING: 45157500 CPU: 22829.7, 0.00843892/step Wall: 22829.7, 0.00843892/step, 11.3515 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45157500 1919.6762 10338.4053 6814.9877 79.1376 -67860.3247 -630.5857 0.0000 0.0000 21695.0623 -27643.6414 306.6312 -49338.7037 -27468.7857 308.5588 -264.3203 -238.2836 309783.6322 12.6958 13.1898 PRESSURE: 45158000 135.695 23.9236 229.728 23.9236 -205.067 36.1872 229.728 36.1872 161.217 GPRESSURE: 45158000 162.291 14.9515 300.139 162.136 -332.298 312.074 41.7491 133.711 252.416 PRESSAVG: 45158000 45.0805 -70.0475 -67.2623 -70.0475 -18.7864 20.3142 -67.2623 20.3142 17.6293 GPRESSAVG: 45158000 44.4269 -70.5123 -68.0065 -69.1806 -19.9996 21.1642 -68.432 19.4714 15.3928 TIMING: 45158000 CPU: 22833.9, 0.00846961/step Wall: 22833.9, 0.00846961/step, 11.3916 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45158000 1892.3386 10186.7525 6869.3488 82.7962 -67941.8643 -520.7853 0.0000 0.0000 21815.3357 -27616.0779 308.3311 -49431.4136 -27448.2698 308.8155 30.6152 27.4699 310200.4573 14.6412 13.2734 LDB: ============= START OF LOAD BALANCING ============== 22838.4 LDB: ============== END OF LOAD BALANCING =============== 22838.4 LDB: =============== DONE WITH MIGRATION ================ 22838.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22838.8 LDB: Largest compute 1532 load 0.045512 is 15.1% of average load 0.302277 LDB: Average compute 0.010260 is 3.4% of average load 0.302277 LDB: TIME 22838.8 LOAD: AVG 0.302277 MAX 0.324452 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22838.8 LOAD: AVG 0.302277 MAX 0.324452 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22838.8 LOAD: AVG 0.302277 MAX 0.318791 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22838.8 LDB: =============== DONE WITH MIGRATION ================ 22838.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45158500 588.068 140.982 -213.127 140.982 -339.697 119.254 -213.127 119.254 -37.2697 GPRESSURE: 45158500 537.325 -17.0719 -147.802 160.108 -196.641 17.6441 -110.903 161.956 -91.8734 PRESSAVG: 45158500 1.08813 -25.8223 10.6216 -25.8223 43.9276 34.7871 10.6216 34.7871 -1.134 GPRESSAVG: 45158500 -0.946332 -26.658 10.7429 -24.0215 43.7781 34.2181 10.5491 34.8616 -1.08761 TIMING: 45158500 CPU: 22838.2, 0.00848277/step Wall: 22838.2, 0.00848277/step, 11.4082 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45158500 1899.6296 10277.6563 6804.2549 86.8580 -68059.3699 -555.2483 0.0000 0.0000 22094.7070 -27451.5124 312.2797 -49546.2194 -27275.2600 309.9998 70.3671 82.9368 309417.7751 14.6272 13.9147 PRESSURE: 45159000 96.2341 -232.851 -187.18 -232.851 417.263 162.326 -187.18 162.326 89.4057 GPRESSURE: 45159000 260.708 -124.614 -199.296 -70.8682 337.821 330.537 -281.357 73.7684 73.8957 PRESSAVG: 45159000 23.4157 -40.3809 24.2611 -40.3809 33.1942 60.9121 24.2611 60.9121 -9.98446 GPRESSAVG: 45159000 24.1652 -42.3109 23.7677 -38.6193 31.0221 60.7768 23.8641 62.0232 -9.02305 TIMING: 45159000 CPU: 22842.4, 0.00849267/step Wall: 22842.4, 0.00849267/step, 11.4203 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45159000 1876.8061 10241.4089 6833.3683 72.7611 -68123.6007 -491.9018 0.0000 0.0000 21937.1908 -27653.9672 310.0534 -49591.1581 -27480.1605 309.2058 200.9676 224.1416 309698.2557 15.5418 15.3881 PRESSURE: 45159500 69.9022 47.2422 117.371 47.2422 -320.281 -70.094 117.371 -70.094 346.915 GPRESSURE: 45159500 74.0932 243.937 172.815 165.86 -274.095 -48.0096 303.511 -318.91 312.125 PRESSAVG: 45159500 -18.705 4.58266 -25.8666 4.58266 42.9862 88.6661 -25.8666 88.6661 4.50896 GPRESSAVG: 45159500 -17.0521 5.21266 -23.589 3.46557 44.0151 89.3583 -26.1532 87.2676 4.78966 TIMING: 45159500 CPU: 22846.6, 0.0084131/step Wall: 22846.6, 0.0084131/step, 11.3121 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45159500 1866.9430 10341.5106 6831.1456 74.5547 -67697.3132 -692.3480 0.0000 0.0000 21879.3092 -27396.1982 309.2353 -49275.5074 -27227.0150 309.4064 32.1787 37.3745 310554.9867 9.5967 10.5842 LDB: ============= START OF LOAD BALANCING ============== 22852 LDB: ============== END OF LOAD BALANCING =============== 22852 LDB: =============== DONE WITH MIGRATION ================ 22852 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22852.3 LDB: Largest compute 1378 load 0.042645 is 14.1% of average load 0.301966 LDB: Average compute 0.010269 is 3.4% of average load 0.301966 LDB: TIME 22852.3 LOAD: AVG 0.301966 MAX 0.33689 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22852.3 LOAD: AVG 0.301966 MAX 0.33689 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22852.3 LOAD: AVG 0.301966 MAX 0.318323 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22852.3 LDB: =============== DONE WITH MIGRATION ================ 22852.3 Info: useSync: 1 useProxySync: 0 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 491.657 -76.2849 -42.3632 -76.2849 -281.403 -354.375 -42.3632 -354.375 -41.8988 GPRESSURE: 45160000 271.211 19.5154 -174.737 -5.86515 -78.3092 -256.972 159.48 -235.029 28.3845 PRESSAVG: 45160000 41.3616 -45.3358 9.00017 -45.3358 9.03806 35.071 9.00017 35.071 -1.4366 GPRESSAVG: 45160000 41.4795 -44.96 7.85947 -45.0201 7.8808 35.9019 11.0521 34.7943 -1.50589 TIMING: 45160000 CPU: 22850.9, 0.00851302/step Wall: 22850.9, 0.00851302/step, 11.4453 hours remaining, 3874.847656 MB of memory 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 1906.4879 10308.9925 6883.3803 88.0209 -67611.1201 -641.7998 0.0000 0.0000 21834.9108 -27231.1275 308.6078 -49066.0383 -27067.5503 309.4656 56.1184 73.7619 311131.1264 16.3210 15.9515 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45160000 PRESSURE: 45160500 9.17461 -79.0826 -141.284 -79.0826 223.776 -20.5087 -141.284 -20.5087 678.274 GPRESSURE: 45160500 34.0522 45.227 -58.9966 -73.403 273.918 -82.6601 -63.816 40.6146 570.84 PRESSAVG: 45160500 -27.2371 23.5208 12.4239 23.5208 -15.4203 42.1867 12.4239 42.1867 -12.414 GPRESSAVG: 45160500 -24.7122 23.4489 12.5092 22.9808 -15.4471 41.569 12.8327 39.4151 -12.9171 TIMING: 45160500 CPU: 22855.1, 0.00847291/step Wall: 22855.1, 0.00847291/step, 11.3902 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45160500 1888.1838 10371.8180 6822.7271 83.8149 -67796.3561 -491.5670 0.0000 0.0000 21769.1551 -27352.2241 307.6784 -49121.3792 -27178.4832 309.2162 303.7414 292.9368 310536.4200 -18.3571 -17.6922 PRESSURE: 45161000 -412.084 -121.513 353.072 -121.513 -454.689 -120.583 353.072 -120.583 -946.268 GPRESSURE: 45161000 -259.205 -204.302 373.507 -28.3513 -409.388 -163.293 297.274 -6.00155 -1072.4 PRESSAVG: 45161000 49.4463 -5.81975 13.8826 -5.81975 -46.9191 25.1321 13.8826 25.1321 -5.91765 GPRESSAVG: 45161000 49.2393 -5.92949 11.4626 -3.14166 -48.0736 25.353 15.8722 25.0057 -6.63217 TIMING: 45161000 CPU: 22859.3, 0.00845107/step Wall: 22859.3, 0.00845107/step, 11.3596 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45161000 1931.5611 10225.9838 6868.5666 84.7657 -67967.7546 -601.4339 0.0000 0.0000 22023.5126 -27434.7988 311.2735 -49458.3113 -27263.1917 310.0894 -604.3467 -580.3321 310081.5808 -1.1301 -1.8222 PRESSURE: 45161500 -554.263 -104.97 421.94 -104.97 56.68 -245.848 421.94 -245.848 -547.388 GPRESSURE: 45161500 -373.655 -190.324 453.564 -58.6129 74.1207 -476.193 362.284 -214.004 -633.403 PRESSAVG: 45161500 32.8494 -51.2612 -28.1222 -51.2612 -19.8597 31.2454 -28.1222 31.2454 -7.66062 GPRESSAVG: 45161500 31.7232 -52.9169 -25.4912 -51.5804 -20.5423 31.4423 -30.6344 30.925 -5.44792 TIMING: 45161500 CPU: 22863.6, 0.00845161/step Wall: 22863.6, 0.00845162/step, 11.3592 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45161500 1883.0643 10406.4044 6819.0552 71.0222 -67972.1541 -649.3598 0.0000 0.0000 21948.9309 -27493.0370 310.2193 -49441.9678 -27314.7013 309.9898 -348.3237 -310.9789 309600.2029 1.7764 1.9110 LDB: ============= START OF LOAD BALANCING ============== 22865.5 LDB: ============== END OF LOAD BALANCING =============== 22865.5 LDB: =============== DONE WITH MIGRATION ================ 22865.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22865.9 LDB: Largest compute 2961 load 0.043381 is 14.4% of average load 0.301735 LDB: Average compute 0.010263 is 3.4% of average load 0.301735 LDB: TIME 22865.9 LOAD: AVG 0.301735 MAX 0.329125 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22865.9 LOAD: AVG 0.301735 MAX 0.329125 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22865.9 LOAD: AVG 0.301735 MAX 0.317706 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22865.9 LDB: =============== DONE WITH MIGRATION ================ 22865.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45162000 664.966 -258.151 -84.842 -258.151 166.363 -112.513 -84.842 -112.513 464.853 GPRESSURE: 45162000 667.556 -357.323 -187.608 -264.111 307.751 -198.4 -97.0093 -15.1066 404.195 PRESSAVG: 45162000 59.0853 -62.5214 26.7604 -62.5214 -41.5433 21.7495 26.7604 21.7495 -15.196 GPRESSAVG: 45162000 59.51 -63.766 27.7118 -61.7739 -41.1416 21.6899 24.9341 24.0664 -15.5295 TIMING: 45162000 CPU: 22867.8, 0.00850662/step Wall: 22867.8, 0.00850662/step, 11.432 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45162000 1866.3594 10440.1961 6833.2449 81.2438 -68045.3975 -439.9791 0.0000 0.0000 21854.5204 -27409.8120 308.8850 -49264.3324 -27236.8012 310.1593 432.0604 459.8342 309073.4682 0.7820 0.9463 PRESSURE: 45162500 -78.5884 -308.148 294.619 -308.148 -701.816 151.286 294.619 151.286 -82.6395 GPRESSURE: 45162500 24.9214 -311.257 320.661 -245.652 -550.615 169.84 315.5 175.552 -263.035 PRESSAVG: 45162500 26.9763 -10.4528 -0.235837 -10.4528 21.6089 43.5525 -0.235836 43.5525 10.38 GPRESSAVG: 45162500 25.7421 -6.20749 0.868821 -11.4035 21.8253 44.0057 1.02366 41.3517 10.7408 TIMING: 45162500 CPU: 22872.1, 0.00851527/step Wall: 22872.1, 0.00851528/step, 11.4424 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45162500 1844.7489 10362.9117 6882.4893 88.4643 -68153.3608 -546.7185 0.0000 0.0000 21833.4659 -27687.9991 308.5874 -49521.4650 -27521.9989 309.9720 -287.6814 -262.9096 311621.7405 19.6551 19.4360 PRESSURE: 45163000 1255.38 276.158 -443.055 276.158 480.913 271.148 -443.055 271.148 -73.5238 GPRESSURE: 45163000 1104.46 440.796 -343.815 302.159 571.353 197.769 -491.819 181.327 -8.24774 PRESSAVG: 45163000 -24.4341 -37.6848 -1.3738 -37.6848 -24.2991 58.9197 -1.3738 58.9197 23.2898 GPRESSAVG: 45163000 -23.6768 -37.6812 -2.30618 -35.3463 -23.6835 58.4637 -1.03411 57.0951 23.7084 TIMING: 45163000 CPU: 22876.3, 0.00850315/step Wall: 22876.3, 0.00850315/step, 11.4249 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45163000 1869.8066 10258.6952 6762.6731 91.0091 -68170.2221 -394.4849 0.0000 0.0000 22025.5051 -27557.0180 311.3016 -49582.5231 -27380.7600 308.5925 554.2556 555.8563 309929.8065 -8.4812 -7.8839 LDB: ============= START OF LOAD BALANCING ============== 22879.1 LDB: ============== END OF LOAD BALANCING =============== 22879.1 LDB: =============== DONE WITH MIGRATION ================ 22879.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22879.5 LDB: Largest compute 3258 load 0.042500 is 14.1% of average load 0.300733 LDB: Average compute 0.010235 is 3.4% of average load 0.300733 LDB: TIME 22879.5 LOAD: AVG 0.300733 MAX 0.32272 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22879.5 LOAD: AVG 0.300733 MAX 0.32272 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22879.5 LOAD: AVG 0.300733 MAX 0.317191 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22879.5 LDB: =============== DONE WITH MIGRATION ================ 22879.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45163500 254.018 17.288 -67.8591 17.288 -518.538 83.3103 -67.8591 83.3103 377.478 GPRESSURE: 45163500 230.478 -6.58025 90.2146 -101.875 -360.559 65.9201 -268.356 105.939 278.132 PRESSAVG: 45163500 -86.6228 -15.8914 -5.05701 -15.8914 48.7436 78.9435 -5.05701 78.9435 -2.89389 GPRESSAVG: 45163500 -84.3601 -16.692 -3.95433 -19.3096 46.561 79.1596 -4.87889 77.9351 -3.7713 TIMING: 45163500 CPU: 22880.6, 0.00846314/step Wall: 22880.6, 0.00846314/step, 11.37 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45163500 1794.7459 10186.0980 6863.7597 74.3555 -67570.0912 -723.4010 0.0000 0.0000 21947.7197 -27426.8135 310.2022 -49374.5331 -27249.7242 309.2950 37.6527 49.3505 310752.0168 -13.5910 -13.8568 PRESSURE: 45164000 -351.786 123.999 -514.979 123.999 -690.175 123.59 -514.979 123.59 -486.659 GPRESSURE: 45164000 -241.157 -33.569 -473.221 262.145 -803.066 208.672 -416.513 350.396 -406.496 PRESSAVG: 45164000 -25.2984 -19.9918 -16.2316 -19.9918 -34.5162 70.4928 -16.2316 70.4928 2.29349 GPRESSAVG: 45164000 -24.2287 -20.3087 -14.9525 -19.6108 -34.4359 70.8764 -16.2291 69.7134 3.23903 TIMING: 45164000 CPU: 22884.8, 0.00848698/step Wall: 22884.8, 0.00848698/step, 11.4008 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45164000 1918.9747 10412.9289 6822.0858 99.9646 -67555.0417 -832.9059 0.0000 0.0000 21930.0894 -27203.9042 309.9530 -49133.9935 -27031.7245 309.8424 -509.5402 -483.5729 313307.0652 -19.1737 -18.4752 PRESSURE: 45164500 -419.331 217.612 -353.91 217.612 631.391 191.228 -353.91 191.228 273.281 GPRESSURE: 45164500 -238.546 406.795 -133.955 308.4 391.522 125.48 -320.228 28.7781 385.484 PRESSAVG: 45164500 -91.2002 -49.2869 -73.272 -49.2869 21.704 27.9456 -73.272 27.9456 -41.1728 GPRESSAVG: 45164500 -91.8657 -49.6368 -71.937 -49.3557 20.6172 28.3242 -72.9262 26.7903 -41.1667 TIMING: 45164500 CPU: 22889.1, 0.00850551/step Wall: 22889.1, 0.00850551/step, 11.4246 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45164500 1849.3906 10349.8244 6841.2961 78.5461 -67783.2058 -548.5491 0.0000 0.0000 21959.0639 -27253.6337 310.3626 -49212.6976 -27083.3955 311.5871 161.7801 179.4869 311851.8004 -36.8897 -37.4717 LDB: ============= START OF LOAD BALANCING ============== 22892.7 LDB: ============== END OF LOAD BALANCING =============== 22892.7 LDB: =============== DONE WITH MIGRATION ================ 22892.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22893.1 LDB: Largest compute 2961 load 0.042795 is 14.3% of average load 0.299846 LDB: Average compute 0.010239 is 3.4% of average load 0.299846 LDB: TIME 22893.1 LOAD: AVG 0.299846 MAX 0.324584 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22893.1 LOAD: AVG 0.299846 MAX 0.324584 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22893.1 LOAD: AVG 0.299846 MAX 0.316147 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22893.1 LDB: =============== DONE WITH MIGRATION ================ 22893.1 Info: useSync: 1 useProxySync: 0 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 -411.916 -55.5385 -319.86 -55.5385 -805.582 110.531 -319.86 110.531 -735.373 GPRESSURE: 45165000 -351.792 -156.047 -264.593 -8.83873 -690.169 271.531 -422.851 131.894 -784.912 PRESSAVG: 45165000 -11.2161 -106.924 -7.75179 -106.924 -9.91119 -13.2879 -7.75179 -13.2879 -34.3056 GPRESSAVG: 45165000 -12.0067 -105.579 -7.73271 -108.142 -8.63491 -11.6577 -5.62881 -14.3124 -33.2197 TIMING: 45165000 CPU: 22893.3, 0.00854337/step Wall: 22893.3, 0.00854337/step, 11.4742 hours remaining, 3874.847656 MB of memory 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 1904.8980 10412.6614 6860.0376 78.0312 -67853.3070 -661.4767 0.0000 0.0000 21915.1580 -27343.9975 309.7420 -49259.1554 -27170.8050 309.8486 -650.9571 -608.9577 311952.7321 -18.4776 -17.9538 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45165000 PRESSURE: 45165500 20.7737 272.191 -118.373 272.191 -239.444 31.6317 -118.373 31.6317 45.2574 GPRESSURE: 45165500 17.3421 9.39224 -8.99226 241.735 -186.211 93.5915 38.1533 64.5291 63.4479 PRESSAVG: 45165500 -8.48506 30.0079 -20.8859 30.0079 9.17004 33.1638 -20.8859 33.1638 -26.83 GPRESSAVG: 45165500 -8.14512 27.888 -19.1539 28.0662 9.35452 32.4022 -20.1001 34.3695 -26.8287 TIMING: 45165500 CPU: 22897.6, 0.00844213/step Wall: 22897.6, 0.00844213/step, 11.3371 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45165500 1854.4513 10446.6554 6868.3199 86.2922 -67671.7963 -610.2230 0.0000 0.0000 22027.5580 -26998.7425 311.3306 -49026.3005 -26837.2019 309.8434 -57.8044 -35.1402 311717.9254 -8.7150 -8.5398 PRESSURE: 45166000 427.333 -210.528 -55.2057 -210.528 -383.208 3.10023 -55.2057 3.10023 181.17 GPRESSURE: 45166000 445.823 -222.565 -297.215 -195.243 -399.41 19.8964 -7.27571 249.863 156.312 PRESSAVG: 45166000 14.4672 -23.657 34.3847 -23.657 17.1089 24.9315 34.3847 24.9315 13.8282 GPRESSAVG: 45166000 14.2116 -22.8717 33.7352 -22.529 16.0872 23.447 34.9734 25.1379 15.0307 TIMING: 45166000 CPU: 22901.8, 0.00846004/step Wall: 22901.8, 0.00846004/step, 11.36 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45166000 1917.4749 10302.0044 6879.4661 84.9043 -67813.2069 -554.0499 0.0000 0.0000 21977.8075 -27205.5996 310.6275 -49183.4071 -27025.6477 311.0568 75.0984 67.5751 312337.9474 15.1348 15.1098 LDB: ============= START OF LOAD BALANCING ============== 22906.3 LDB: ============== END OF LOAD BALANCING =============== 22906.3 LDB: =============== DONE WITH MIGRATION ================ 22906.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22906.6 LDB: Largest compute 2961 load 0.041562 is 13.9% of average load 0.299659 LDB: Average compute 0.010198 is 3.4% of average load 0.299659 LDB: TIME 22906.6 LOAD: AVG 0.299659 MAX 0.324708 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22906.6 LOAD: AVG 0.299659 MAX 0.324708 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22906.6 LOAD: AVG 0.299659 MAX 0.315963 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22906.6 LDB: =============== DONE WITH MIGRATION ================ 22906.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45166500 -284.986 506.14 -55.8652 506.14 -164.79 -25.6736 -55.8652 -25.6736 -247.453 GPRESSURE: 45166500 -214.635 355.633 46.7045 399.705 -118.045 -22.354 -304.976 -104.013 -279.691 PRESSAVG: 45166500 -0.163136 -48.149 3.33769 -48.149 37.0524 28.0477 3.33769 28.0477 -11.4805 GPRESSAVG: 45166500 -0.704 -46.6549 5.53163 -48.1418 36.8453 28.4731 3.34898 26.8652 -11.2794 TIMING: 45166500 CPU: 22906, 0.00848746/step Wall: 22906, 0.00848746/step, 11.3956 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45166500 1859.3481 10370.3270 6883.8820 79.5617 -67714.0056 -675.9852 0.0000 0.0000 21833.2495 -27363.6226 308.5843 -49196.8721 -27192.8235 309.8870 -232.4100 -204.1236 311863.2229 8.4696 8.2873 PRESSURE: 45167000 -543.426 145.923 117.738 145.923 843.652 25.2652 117.738 25.2652 -192.874 GPRESSURE: 45167000 -452.85 9.4621 134.068 363.229 814.428 -60.1141 109.717 -17.4822 -239.057 PRESSAVG: 45167000 66.4285 -17.1382 15.562 -17.1382 10.487 -28.68 15.562 -28.68 8.55026 GPRESSAVG: 45167000 66.0024 -15.5208 16.2191 -15.6938 9.01607 -28.0234 16.5692 -27.216 9.51666 TIMING: 45167000 CPU: 22910.3, 0.00846066/step Wall: 22910.3, 0.00846066/step, 11.3584 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45167000 1853.8466 10318.2240 6887.2390 75.6687 -67951.8872 -530.8263 0.0000 0.0000 21940.5024 -27407.2328 310.1002 -49347.7352 -27234.9513 309.3591 35.7843 40.8403 311064.5065 28.4886 28.1784 PRESSURE: 45167500 -261.806 -56.6277 24.1898 -56.6277 -40.0616 -96.795 24.1898 -96.795 611.846 GPRESSURE: 45167500 -198.635 58.7183 120.689 -37.1129 -133.312 -107.544 -181.749 -50.6839 692.589 PRESSAVG: 45167500 44.0327 -62.8701 62.3598 -62.8701 -11.4986 -24.8032 62.3598 -24.8032 2.4473 GPRESSAVG: 45167500 42.682 -62.1142 62.3351 -62.5785 -10.9328 -24.1248 61.2525 -24.2996 3.81885 TIMING: 45167500 CPU: 22914.5, 0.00845344/step Wall: 22914.5, 0.00845344/step, 11.3476 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45167500 1916.7154 10374.3030 6896.9608 75.4138 -67807.3418 -599.3377 0.0000 0.0000 21859.9315 -27283.3550 308.9614 -49143.2865 -27112.4731 309.7404 103.3261 120.2140 311379.8184 11.6605 11.8560 LDB: ============= START OF LOAD BALANCING ============== 22919.9 LDB: ============== END OF LOAD BALANCING =============== 22919.9 LDB: =============== DONE WITH MIGRATION ================ 22919.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22920.2 LDB: Largest compute 98 load 0.042202 is 14.0% of average load 0.301381 LDB: Average compute 0.010259 is 3.4% of average load 0.301381 LDB: TIME 22920.2 LOAD: AVG 0.301381 MAX 0.326879 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22920.2 LOAD: AVG 0.301381 MAX 0.326879 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22920.2 LOAD: AVG 0.301381 MAX 0.317833 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22920.2 LDB: =============== DONE WITH MIGRATION ================ 22920.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45168000 -370.183 -95.0737 -188.03 -95.0737 -231.869 -249.569 -188.03 -249.569 370.9 GPRESSURE: 45168000 -231.563 -159.394 -197.934 104.732 -335.998 -226.951 -26.6904 -240.966 322.701 PRESSAVG: 45168000 23.5673 -38.036 3.59029 -38.036 7.30246 0.176296 3.59029 0.176296 5.64524 GPRESSAVG: 45168000 23.3521 -39.1194 3.26803 -38.6544 8.4156 -1.78828 4.65333 0.0638187 5.92931 TIMING: 45168000 CPU: 22918.7, 0.00853311/step Wall: 22918.7, 0.00853311/step, 11.4533 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45168000 1899.6652 10329.9382 6812.1224 73.3307 -67585.3614 -772.5196 0.0000 0.0000 21961.1685 -27281.6559 310.3923 -49242.8244 -27104.1907 309.7011 -77.0506 -81.6200 312122.3351 12.1717 12.5657 PRESSURE: 45168500 -86.2336 -31.5123 119.381 -31.5123 578.492 83.9396 119.381 83.9396 -484.377 GPRESSURE: 45168500 -23.2036 -41.979 78.7028 55.0768 630.569 56.9166 81.2127 153.195 -511.092 PRESSAVG: 45168500 8.21779 35.9109 -36.9766 35.9109 4.01039 36.3493 -36.9766 36.3493 18.7109 GPRESSAVG: 45168500 7.02719 35.7162 -36.5327 36.6293 4.48454 36.51 -37.6769 35.3475 17.8279 TIMING: 45168500 CPU: 22923, 0.00846293/step Wall: 22923, 0.00846293/step, 11.358 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45168500 1817.1629 10406.0369 6875.4293 86.1792 -67796.7665 -570.6509 0.0000 0.0000 21847.3591 -27335.2499 308.7838 -49182.6091 -27163.1919 310.2544 2.6271 32.0909 310240.5553 10.3130 9.7799 PRESSURE: 45169000 -584.551 -279.022 -29.0481 -279.022 -748.34 63.1814 -29.0481 63.1814 -386.242 GPRESSURE: 45169000 -409.23 -304.697 92.6119 -271.816 -790.709 58.4051 1.8311 -18.6352 -433.591 PRESSAVG: 45169000 -32.4245 23.8533 -3.34141 23.8533 62.9188 -1.4971 -3.34141 -1.4971 18.1586 GPRESSAVG: 45169000 -31.9178 25.8323 -2.37592 24.9859 62.6418 -0.102826 -1.31755 -3.36956 18.9235 TIMING: 45169000 CPU: 22927.2, 0.00853318/step Wall: 22927.2, 0.00853318/step, 11.4511 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45169000 1873.9156 10435.0462 6849.0303 84.4955 -67902.4207 -682.4013 0.0000 0.0000 21845.9769 -27496.3573 308.7642 -49342.3342 -27326.2533 309.8287 -573.0444 -544.5099 310869.8063 16.2176 16.5492 PRESSURE: 45169500 -334.795 372.016 -126.636 372.016 -490.67 100.629 -126.636 100.629 10.9832 GPRESSURE: 45169500 -346.715 294.027 -144.657 -25.6741 -406.032 25.1076 -183.333 36.8257 -54.7887 PRESSAVG: 45169500 81.1438 -38.1758 -27.3157 -38.1758 -64.9544 9.50546 -27.3157 9.50546 14.4799 GPRESSAVG: 45169500 81.7331 -37.718 -28.7488 -38.0129 -65.0591 8.35647 -29.2348 10.3297 16.5604 TIMING: 45169500 CPU: 22931.5, 0.00859388/step Wall: 22931.5, 0.00859388/step, 11.5313 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45169500 1874.3481 10343.3821 6777.0355 76.3042 -67831.5526 -611.6510 0.0000 0.0000 22027.7853 -27344.3484 311.3338 -49372.1337 -27170.9129 310.2862 -271.4938 -269.1783 311550.8940 10.2231 11.0781 LDB: ============= START OF LOAD BALANCING ============== 22933.5 LDB: ============== END OF LOAD BALANCING =============== 22933.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22933.5 LDB: ============= START OF LOAD BALANCING ============== 22933.9 LDB: Largest compute 3196 load 0.042061 is 14.0% of average load 0.300593 LDB: Average compute 0.010229 is 3.4% of average load 0.300593 LDB: TIME 22933.9 LOAD: AVG 0.300593 MAX 0.323587 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22933.9 LOAD: AVG 0.300593 MAX 0.323587 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22933.9 LOAD: AVG 0.300593 MAX 0.316648 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22933.9 LDB: =============== DONE WITH MIGRATION ================ 22933.9 Info: useSync: 1 useProxySync: 0 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 -126.323 61.045 -254.554 61.045 -776.854 -191.701 -254.554 -191.701 476.703 GPRESSURE: 45170000 110.429 -120.418 -309.48 193.031 -743.886 -427.578 -159.267 -164.955 257.273 PRESSAVG: 45170000 18.9104 -30.183 -41.6375 -30.183 -12.0464 -16.7298 -41.6375 -16.7298 14.966 GPRESSAVG: 45170000 19.5155 -30.8868 -41.1602 -32.5602 -13.9896 -17.0125 -41.7341 -15.4349 14.3079 TIMING: 45170000 CPU: 22935.8, 0.00852587/step Wall: 22935.8, 0.00852587/step, 11.4389 hours remaining, 3874.847656 MB of memory 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 1897.7289 10363.0949 6873.6275 90.3674 -67835.5962 -627.3960 0.0000 0.0000 21945.9982 -27292.1753 310.1779 -49238.1735 -27118.4992 311.2842 -142.1581 -125.3944 310450.1804 7.2766 6.6113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45170000 PRESSURE: 45170500 -812.005 -465.303 -384.916 -465.303 -358.001 -304.971 -384.916 -304.971 -72.9707 GPRESSURE: 45170500 -861.53 -349.885 -260.077 -446.432 -184.218 -428.651 -150.565 -277.72 -181.009 PRESSAVG: 45170500 -10.8222 -30.4235 32.6771 -30.4235 24.0044 -8.55134 32.6771 -8.55134 -31.8035 GPRESSAVG: 45170500 -9.93623 -30.1791 32.1219 -27.9832 26.0653 -6.83606 34.1812 -8.41952 -31.9503 TIMING: 45170500 CPU: 22940, 0.00841612/step Wall: 22940, 0.00841612/step, 11.2905 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45170500 1938.1356 10429.4810 6843.3868 78.7788 -67661.1852 -685.3392 0.0000 0.0000 21996.0601 -27060.6822 310.8854 -49056.7423 -26880.8939 311.1450 -414.3256 -408.9191 311479.9743 -6.2071 -5.2737 PRESSURE: 45171000 -157.52 5.82106 -142.78 5.82106 -41.7584 136.355 -142.78 136.355 -458.489 GPRESSURE: 45171000 -329.32 -151.979 -113.729 -22.0147 -31.0948 183.155 -209.445 218.153 -261.366 PRESSAVG: 45171000 -3.14489 -30.3962 -1.31595 -30.3962 40.7854 -4.66028 -1.31595 -4.66028 18.5491 GPRESSAVG: 45171000 -6.20354 -31.7061 -0.0814556 -30.9854 39.0602 -5.10778 0.324787 -4.09871 21.4694 TIMING: 45171000 CPU: 22944.2, 0.00840921/step Wall: 22944.2, 0.00840921/step, 11.28 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45171000 1817.2889 10352.0833 6835.4752 77.0644 -67537.0670 -786.1603 0.0000 0.0000 21916.6605 -27324.6549 309.7632 -49241.3155 -27142.2639 310.5258 -219.2559 -207.2602 311023.4292 18.7298 18.1087 LDB: ============= START OF LOAD BALANCING ============== 22947 LDB: ============== END OF LOAD BALANCING =============== 22947 LDB: =============== DONE WITH MIGRATION ================ 22947 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22947.4 LDB: Largest compute 128 load 0.043629 is 14.5% of average load 0.301505 LDB: Average compute 0.010245 is 3.4% of average load 0.301505 LDB: TIME 22947.4 LOAD: AVG 0.301505 MAX 0.323645 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22947.4 LOAD: AVG 0.301505 MAX 0.323645 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22947.4 LOAD: AVG 0.301505 MAX 0.318066 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22947.4 LDB: =============== DONE WITH MIGRATION ================ 22947.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45171500 -110.181 -94.342 144.583 -94.342 -141.368 179.212 144.583 179.212 31.5278 GPRESSURE: 45171500 -190.147 -65.2985 145.401 -240.364 1.16408 231.664 -108.245 84.6343 23.2716 PRESSAVG: 45171500 31.3413 -70.8107 10.336 -70.8107 -45.4603 -52.4943 10.336 -52.4943 -38.9067 GPRESSAVG: 45171500 31.7847 -70.0771 10.9266 -70.7704 -44.7815 -52.7393 11.7092 -52.1739 -38.8585 TIMING: 45171500 CPU: 22948.4, 0.00846206/step Wall: 22948.4, 0.00846206/step, 11.3497 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45171500 1872.1369 10280.5687 6804.9843 82.6991 -67565.0082 -856.5691 0.0000 0.0000 21979.0497 -27402.1387 310.6450 -49381.1883 -27229.3310 309.2859 -73.3405 -55.2370 311036.7953 -17.6752 -17.2851 PRESSURE: 45172000 132.561 -177.609 -11.3709 -177.609 196.205 -59.825 -11.3709 -59.825 136.676 GPRESSURE: 45172000 137.076 -282.276 71.8315 -91.581 267.387 154.805 52.089 142.643 82.2274 PRESSAVG: 45172000 -49.5943 -96.1116 86.0346 -96.1116 -20.6689 -20.0477 86.0346 -20.0477 18.5801 GPRESSAVG: 45172000 -49.9069 -94.1949 85.3611 -96.9193 -21.5695 -19.8251 87.0494 -19.0128 18.9626 TIMING: 45172000 CPU: 22952.7, 0.00844969/step Wall: 22952.7, 0.00844969/step, 11.332 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45172000 1869.3793 10315.7244 6871.5635 71.2073 -67808.2119 -558.5336 0.0000 0.0000 21841.6526 -27397.2185 308.7031 -49238.8711 -27229.5512 308.5377 155.1475 162.2301 311277.5675 -17.2277 -17.5046 PRESSURE: 45172500 -436.275 -55.8461 -223.819 -55.8461 -717.222 -464.825 -223.819 -464.825 -50.4371 GPRESSURE: 45172500 -355.942 -199.604 -120.129 100.312 -765.351 -545.002 -160.75 -330.126 -31.6315 PRESSAVG: 45172500 -50.5355 -83.4279 38.1025 -83.4279 12.1242 -36.095 38.1025 -36.095 0.303821 GPRESSAVG: 45172500 -52.2187 -84.8312 39.6731 -82.1154 12.8087 -36.761 37.8611 -40.1092 1.19473 TIMING: 45172500 CPU: 22956.9, 0.00854619/step Wall: 22956.9, 0.00854618/step, 11.4602 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45172500 1874.7381 10425.7473 6883.0223 75.5030 -67590.6490 -774.2753 0.0000 0.0000 21988.9635 -27116.9502 310.7851 -49105.9137 -26951.3875 310.4266 -401.3115 -384.3082 311089.9742 -12.7025 -12.7384 LDB: ============= START OF LOAD BALANCING ============== 22960.6 LDB: ============== END OF LOAD BALANCING =============== 22960.6 LDB: =============== DONE WITH MIGRATION ================ 22960.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22961 LDB: Largest compute 1532 load 0.042963 is 14.3% of average load 0.300824 LDB: Average compute 0.010227 is 3.4% of average load 0.300824 LDB: TIME 22961 LOAD: AVG 0.300824 MAX 0.328311 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22961 LOAD: AVG 0.300824 MAX 0.328311 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22961 LOAD: AVG 0.300824 MAX 0.317243 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22961 LDB: =============== DONE WITH MIGRATION ================ 22961 Info: useSync: 1 useProxySync: 0 PRESSURE: 45173000 -536.166 188.285 -339.837 188.285 501.873 -292.611 -339.837 -292.611 -468.125 GPRESSURE: 45173000 -628.137 144.806 -283.712 260.212 560.031 -179.026 -27.9647 -213.083 -437.105 PRESSAVG: 45173000 -48.6348 -45.9018 23.9843 -45.9018 42.3836 -58.873 23.9843 -58.873 -4.60198 GPRESSAVG: 45173000 -47.6875 -43.9522 24.61 -45.1736 43.6429 -59.8812 24.6224 -59.7242 -4.826 TIMING: 45173000 CPU: 22961.2, 0.00850725/step Wall: 22961.2, 0.00850725/step, 11.4068 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45173000 1827.4872 10323.9635 6847.1610 75.1406 -67616.4510 -673.0271 0.0000 0.0000 21997.2078 -27218.5181 310.9017 -49215.7258 -27043.3100 310.9465 -167.4729 -168.4033 311480.9302 -3.6177 -2.9569 PRESSURE: 45173500 -246.303 58.1019 175.328 58.1019 29.227 171.744 175.328 171.744 -249.844 GPRESSURE: 45173500 -81.1503 -9.45356 380.518 -93.7172 -95.7255 58.164 75.2742 202.892 -254.702 PRESSAVG: 45173500 39.4383 -105.517 17.0745 -105.517 -12.1741 -41.7984 17.0745 -41.7984 24.4838 GPRESSAVG: 45173500 39.8703 -106.511 17.7365 -103.167 -12.374 -43.143 15.9233 -41.5738 23.5457 TIMING: 45173500 CPU: 22965.5, 0.00850664/step Wall: 22965.5, 0.00850664/step, 11.4048 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45173500 1868.6699 10313.3388 6814.6086 70.4381 -67431.0564 -748.7527 0.0000 0.0000 22070.4701 -27042.2836 311.9371 -49112.7536 -26867.4628 310.4711 -155.6399 -143.8593 311466.8689 17.2493 17.0140 PRESSURE: 45174000 -212.259 -112.385 -15.7343 -112.385 371.83 161.131 -15.7343 161.131 10.3103 GPRESSURE: 45174000 -167.454 8.35064 -31.0288 -28.5494 331.661 156.704 -39.8225 169.039 75.3238 PRESSAVG: 45174000 4.03386 -56.0417 -4.82584 -56.0417 27.2027 -13.2007 -4.82584 -13.2007 36.1323 GPRESSAVG: 45174000 3.87149 -56.3961 -5.0469 -55.4374 28.9638 -11.7856 -2.50962 -14.875 35.839 TIMING: 45174000 CPU: 22969.7, 0.00848746/step Wall: 22969.7, 0.00848746/step, 11.3779 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45174000 1864.6681 10260.7574 6839.0969 76.7030 -67710.7280 -426.9099 0.0000 0.0000 22032.3034 -27064.1091 311.3977 -49096.4125 -26883.1591 311.1465 56.6273 79.8435 311076.2322 22.4563 22.8914 LDB: ============= START OF LOAD BALANCING ============== 22974.2 LDB: ============== END OF LOAD BALANCING =============== 22974.2 LDB: =============== DONE WITH MIGRATION ================ 22974.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22974.6 LDB: Largest compute 3196 load 0.043866 is 14.6% of average load 0.299513 LDB: Average compute 0.010206 is 3.4% of average load 0.299513 LDB: TIME 22974.6 LOAD: AVG 0.299513 MAX 0.324456 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22974.6 LOAD: AVG 0.299513 MAX 0.324456 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22974.6 LOAD: AVG 0.299513 MAX 0.315412 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22974.6 LDB: =============== DONE WITH MIGRATION ================ 22974.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45174500 -24.5506 147.76 250.026 147.76 251.753 380.789 250.026 380.789 -198.828 GPRESSURE: 45174500 128.913 186.648 151.464 27.3707 100.244 502.358 257.292 185.542 -190.341 PRESSAVG: 45174500 -68.3546 -31.147 -17.0859 -31.147 114.054 -27.6022 -17.0859 -27.6022 7.98821 GPRESSAVG: 45174500 -69.7795 -32.7914 -17.4291 -30.9488 116.154 -30.3727 -16.6916 -28.6383 8.8994 TIMING: 45174500 CPU: 22973.9, 0.00849694/step Wall: 22973.9, 0.00849694/step, 11.3894 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45174500 1862.5584 10299.4499 6884.5337 100.3715 -67830.0569 -379.8449 0.0000 0.0000 22021.2227 -27041.7656 311.2411 -49062.9883 -26866.4752 310.0272 9.4580 12.9387 312055.0798 17.8959 18.4245 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 -180.407 166.679 -276.389 166.679 487.715 -46.5138 -276.389 -46.5138 -182.866 GPRESSURE: 45175000 -223.165 391.078 -287.314 286.781 473.788 197.056 -312.972 -96.6041 -76.4357 PRESSAVG: 45175000 -46.3322 -75.1906 -9.93102 -75.1906 -24.9015 -6.65072 -9.93102 -6.65072 -26.0872 GPRESSAVG: 45175000 -44.6226 -76.2103 -6.62551 -72.5974 -25.2719 -7.1296 -9.61077 -1.20102 -26.4317 TIMING: 45175000 CPU: 22978.2, 0.0085426/step Wall: 22978.2, 0.0085426/step, 11.4495 hours remaining, 3874.847656 MB of memory 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 1845.0189 10308.6215 6875.1222 85.5462 -67986.2996 -630.1273 0.0000 0.0000 21899.4636 -27602.6545 309.5202 -49502.1181 -27424.0783 309.3175 41.4806 58.0624 310944.6430 -32.4403 -32.1087 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45175000 PRESSURE: 45175500 526.242 -226.952 -41.0189 -226.952 299.554 36.9443 -41.0189 36.9443 770.831 GPRESSURE: 45175500 471.467 -154.045 9.12049 -493.608 487.931 193.453 193.287 -73.6248 673.168 PRESSAVG: 45175500 -47.1539 -96.5079 42.1573 -96.5079 25.8735 -48.0058 42.1573 -48.0058 -10.5228 GPRESSAVG: 45175500 -47.3539 -98.1617 41.4923 -96.8037 26.409 -48.3149 42.2176 -49.8088 -11.193 TIMING: 45175500 CPU: 22982.5, 0.0085093/step Wall: 22982.5, 0.0085093/step, 11.4036 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45175500 1909.0798 10280.7698 6874.5689 75.3775 -67885.6658 -510.9534 0.0000 0.0000 21873.9466 -27382.8767 309.1595 -49256.8233 -27214.2917 308.6532 532.2088 544.1885 311919.5055 -10.6011 -10.7126 LDB: ============= START OF LOAD BALANCING ============== 22987.9 LDB: ============== END OF LOAD BALANCING =============== 22987.9 LDB: =============== DONE WITH MIGRATION ================ 22987.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22988.2 LDB: Largest compute 2961 load 0.045611 is 15.2% of average load 0.300502 LDB: Average compute 0.010221 is 3.4% of average load 0.300502 LDB: TIME 22988.2 LOAD: AVG 0.300502 MAX 0.330592 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 22988.2 LOAD: AVG 0.300502 MAX 0.330592 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 22988.2 LOAD: AVG 0.300502 MAX 0.316908 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 22988.2 LDB: =============== DONE WITH MIGRATION ================ 22988.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45176000 -200.051 -90.9542 -167.506 -90.9542 -132.593 186.729 -167.506 186.729 327.954 GPRESSURE: 45176000 -206.936 168.605 -137.874 90.7639 -46.6987 324.922 -38.6391 241.95 390.751 PRESSAVG: 45176000 -72.2251 -92.5674 24.8948 -92.5674 60.2622 -41.6977 24.8948 -41.6977 -11.2048 GPRESSAVG: 45176000 -72.4256 -92.4047 24.3989 -92.2017 59.9385 -42.5459 23.1813 -42.0238 -10.9321 TIMING: 45176000 CPU: 22986.8, 0.00855788/step Wall: 22986.8, 0.00855788/step, 11.4676 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45176000 1804.2724 10227.2723 6848.7139 82.9463 -67778.5527 -501.0541 0.0000 0.0000 21890.4753 -27425.9266 309.3931 -49316.4019 -27254.0523 309.2915 -1.5636 45.7054 312088.8935 -7.7226 -7.8064 PRESSURE: 45176500 -348.935 -181.284 -154.391 -181.284 -294.979 -108.386 -154.391 -108.386 -109.643 GPRESSURE: 45176500 -294.585 -138.409 -19.2135 -373.282 -309.608 -105.795 -244.973 39.2696 -108.968 PRESSAVG: 45176500 -36.5526 -25.8568 -44.6154 -25.8568 49.1459 55.2253 -44.6154 55.2253 3.63008 GPRESSAVG: 45176500 -38.6099 -25.3327 -44.2822 -24.0394 48.6887 58.4222 -44.3204 53.8898 4.1953 TIMING: 45176500 CPU: 22991, 0.0084746/step Wall: 22991, 0.0084746/step, 11.3548 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45176500 1873.6496 10379.6395 6894.0753 87.3212 -67748.8618 -729.9638 0.0000 0.0000 21746.8631 -27497.2769 307.3634 -49244.1401 -27332.2197 308.8978 -251.1860 -237.7206 311314.3511 5.4078 4.7580 PRESSURE: 45177000 -378.021 -289.659 422.972 -289.659 -1090.8 181.666 422.972 181.666 -355.167 GPRESSURE: 45177000 -344.505 -337.309 231.58 -308.769 -1056.35 164.531 341.047 149.836 -367.124 PRESSAVG: 45177000 -18.0535 -64.2629 8.55488 -64.2629 9.66646 48.8825 8.55488 48.8825 -34.293 GPRESSAVG: 45177000 -17.8986 -64.5184 9.07964 -65.4536 10.6316 48.9965 8.57163 47.4317 -34.8511 TIMING: 45177000 CPU: 22995.2, 0.00848509/step Wall: 22995.2, 0.00848509/step, 11.3677 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45177000 1838.2337 10364.9475 6883.0205 86.4937 -67689.1000 -656.8833 0.0000 0.0000 21975.8067 -27197.4814 310.5992 -49173.2881 -27027.6163 310.2565 -607.9972 -589.3265 312497.3814 -14.2267 -14.0393 PRESSURE: 45177500 -286.204 -106.697 -120.882 -106.697 -144.6 131.84 -120.882 131.84 -443.285 GPRESSURE: 45177500 -38.0399 -41.5698 -272.179 79.5046 -270.916 125.646 -10.2579 69.3678 -588.562 PRESSAVG: 45177500 -6.68664 -91.2584 79.201 -91.2584 -20.8263 43.5985 79.201 43.5985 -10.2685 GPRESSAVG: 45177500 -6.08026 -90.9462 80.1723 -91.1014 -20.675 44.3979 80.4011 42.1479 -10.4619 TIMING: 45177500 CPU: 22999.5, 0.00854369/step Wall: 22999.5, 0.00854369/step, 11.445 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45177500 1886.2702 10396.0630 6835.7539 76.4646 -67808.8725 -642.2933 0.0000 0.0000 22261.9046 -26994.7095 314.6428 -49256.6141 -26814.8513 311.1698 -291.3627 -299.1726 310947.7209 -12.5938 -12.4057 LDB: ============= START OF LOAD BALANCING ============== 23001.5 LDB: ============== END OF LOAD BALANCING =============== 23001.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23001.5 LDB: ============= START OF LOAD BALANCING ============== 23001.8 LDB: Largest compute 1114 load 0.042315 is 14.1% of average load 0.300004 LDB: Average compute 0.010219 is 3.4% of average load 0.300004 LDB: TIME 23001.8 LOAD: AVG 0.300004 MAX 0.321001 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 23001.8 LOAD: AVG 0.300004 MAX 0.321001 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 23001.8 LOAD: AVG 0.300004 MAX 0.316502 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 23001.8 LDB: =============== DONE WITH MIGRATION ================ 23001.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45178000 -125.88 -79.6774 -513.09 -79.6774 -80.3775 -115.319 -513.09 -115.319 -294.138 GPRESSURE: 45178000 68.4002 -228.523 -426.651 -42.2389 -213.125 -182.027 -483.138 -129.716 -322.349 PRESSAVG: 45178000 -37.1998 -46.611 14.5916 -46.611 40.9844 -15.3994 14.5916 -15.3994 -8.38409 GPRESSAVG: 45178000 -39.6044 -45.676 13.6672 -48.0672 39.0901 -18.2064 13.1122 -16.0311 -7.55611 TIMING: 45178000 CPU: 23003.7, 0.00848555/step Wall: 23003.7, 0.00848555/step, 11.3659 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45178000 1888.9340 10321.9092 6836.8789 81.9128 -67989.6753 -492.7693 0.0000 0.0000 22050.1921 -27302.6177 311.6505 -49352.8098 -27128.3843 310.4273 -166.7984 -155.6914 311576.1552 -1.5331 -2.6901 PRESSURE: 45178500 -104.719 -54.2853 -150.745 -54.2853 -410.92 167.47 -150.745 167.47 235.773 GPRESSURE: 45178500 -313.093 -101.465 -202.423 -96.691 -141.789 40.3669 -150.972 94.5932 194.765 PRESSAVG: 45178500 29.2015 6.48416 -49.0072 6.48416 -11.4879 22.4893 -49.0072 22.4893 -21.263 GPRESSAVG: 45178500 27.7329 5.69244 -48.5501 6.12306 -11.5183 22.7295 -46.5079 22.2012 -21.24 TIMING: 45178500 CPU: 23008, 0.00846279/step Wall: 23008, 0.00846279/step, 11.3343 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45178500 1942.9213 10322.1971 6872.7966 95.0897 -67778.4337 -586.8647 0.0000 0.0000 21875.5244 -27256.7694 309.1818 -49132.2938 -27080.6395 310.6111 -93.2885 -86.7057 311531.1196 -1.1832 -1.6751 PRESSURE: 45179000 -296.082 273.768 214.999 273.768 228.738 -223.375 214.999 -223.375 555.776 GPRESSURE: 45179000 -287.638 234.611 150.791 136.063 196.542 -104.591 89.3217 -286.764 650.079 PRESSAVG: 45179000 -18.144 33.3104 28.4194 33.3104 28.9016 10.4571 28.4194 10.4571 25.3792 GPRESSAVG: 45179000 -17.2416 33.3804 28.1188 31.9027 26.4327 12.7385 28.1225 10.5474 22.9338 TIMING: 45179000 CPU: 23012.2, 0.00850602/step Wall: 23012.2, 0.00850602/step, 11.391 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45179000 1869.1741 10309.5696 6860.1491 87.5718 -67539.9419 -660.1141 0.0000 0.0000 22166.2305 -26907.3610 313.2906 -49073.5914 -26734.6057 312.6167 162.8108 186.3279 310502.6744 12.0456 10.7083 LDB: ============= START OF LOAD BALANCING ============== 23015 LDB: ============== END OF LOAD BALANCING =============== 23015 LDB: =============== DONE WITH MIGRATION ================ 23015.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23015.4 LDB: Largest compute 89 load 0.041667 is 13.8% of average load 0.301284 LDB: Average compute 0.010270 is 3.4% of average load 0.301284 LDB: TIME 23015.4 LOAD: AVG 0.301284 MAX 0.327851 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 23015.4 LOAD: AVG 0.301284 MAX 0.327851 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 23015.4 LOAD: AVG 0.301284 MAX 0.317854 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 23015.4 LDB: =============== DONE WITH MIGRATION ================ 23015.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45179500 59.5235 62.7588 -196.323 62.7588 482.998 -349.414 -196.323 -349.414 -158.896 GPRESSURE: 45179500 93.099 81.039 -273.446 41.5602 407.461 -388.757 -2.63902 -295.721 -82.1567 PRESSAVG: 45179500 -66.2994 -37.6551 -20.0569 -37.6551 11.9515 0.606929 -20.0569 0.606929 23.1939 GPRESSAVG: 45179500 -66.1112 -37.6847 -19.5414 -36.4462 10.6198 0.434698 -22.1701 0.691582 24.5395 TIMING: 45179500 CPU: 23016.5, 0.00847164/step Wall: 23016.5, 0.00847164/step, 11.3438 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45179500 1887.2329 10366.6312 6837.9459 83.1497 -67822.5811 -539.2990 0.0000 0.0000 22200.0699 -26986.8507 313.7689 -49186.9206 -26815.0812 313.3192 127.8753 139.4678 310044.2657 -10.3847 -10.3173 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: 45180000 -862.384 -174.722 160.768 -174.722 -416.253 109.144 160.768 109.144 145.267 GPRESSURE: 45180000 -657.457 -153.149 155.656 -123.283 -456.243 128.879 242.79 127.052 13.2779 PRESSAVG: 45180000 21.9626 -10.3113 -25.0886 -10.3113 -22.6039 7.25636 -25.0886 7.25636 26.1347 GPRESSAVG: 45180000 21.1686 -8.4577 -23.9371 -12.4618 -21.453 7.50802 -24.6132 5.90614 26.5819 TIMING: 45180000 CPU: 23020.7, 0.0085396/step Wall: 23020.7, 0.0085396/step, 11.4336 hours remaining, 3874.847656 MB of memory 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 1892.6440 10301.2832 6875.9201 81.9281 -67651.3498 -826.9802 0.0000 0.0000 21794.0427 -27532.5119 308.0302 -49326.5545 -27366.9560 309.8355 -377.7901 -366.8075 310314.9956 8.4978 8.7659 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45180000 PRESSURE: 45180500 203.765 -187.584 80.3252 -187.584 -356.015 127.537 80.3252 127.537 150.314 GPRESSURE: 45180500 128.672 38.0134 -62.9944 -257.497 -261.43 70.7374 -123.964 85.5865 187.362 PRESSAVG: 45180500 15.3399 -39.7345 -25.5174 -39.7345 8.2141 38.7732 -25.5174 38.7732 19.7773 GPRESSAVG: 45180500 14.7001 -41.7701 -24.9649 -38.352 7.6727 40.4183 -25.4883 39.8258 20.8803 TIMING: 45180500 CPU: 23025, 0.0085483/step Wall: 23025, 0.0085483/step, 11.444 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45180500 1854.2589 10276.1697 6851.3106 87.0686 -67739.0275 -737.8297 0.0000 0.0000 21792.1435 -27615.9058 308.0034 -49408.0493 -27435.4686 309.3262 -0.6453 18.2014 308961.8259 14.4438 14.4177 LDB: ============= START OF LOAD BALANCING ============== 23028.7 LDB: ============== END OF LOAD BALANCING =============== 23028.7 LDB: =============== DONE WITH MIGRATION ================ 23028.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23029 LDB: Largest compute 128 load 0.043693 is 14.5% of average load 0.302111 LDB: Average compute 0.010284 is 3.4% of average load 0.302111 LDB: TIME 23029 LOAD: AVG 0.302111 MAX 0.325634 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 23029 LOAD: AVG 0.302111 MAX 0.325634 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 23029 LOAD: AVG 0.302111 MAX 0.318469 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 23029 LDB: =============== DONE WITH MIGRATION ================ 23029 Info: useSync: 1 useProxySync: 0 PRESSURE: 45181000 -246.073 71.9477 -403.178 71.9477 -733.724 -172.475 -403.178 -172.475 414.675 GPRESSURE: 45181000 -202.133 96.5741 -316.588 180.832 -603.578 -264.436 -462.475 -179.581 312.26 PRESSAVG: 45181000 -70.3191 25.3477 15.014 25.3477 13.2466 42.3548 15.014 42.3548 -16.147 GPRESSAVG: 45181000 -68.7331 24.7145 17.5049 27.8914 13.4392 40.6872 15.5927 42.5416 -17.8607 TIMING: 45181000 CPU: 23029.3, 0.00851784/step Wall: 23029.3, 0.00851784/step, 11.4021 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45181000 1848.0379 10387.0903 6806.2382 64.9032 -67910.0106 -666.1975 0.0000 0.0000 21951.5456 -27518.3929 310.2563 -49469.9385 -27344.0426 309.0850 -188.3741 -164.4836 310036.7798 -24.4065 -24.3849 PRESSURE: 45181500 -153.346 -229.819 173.436 -229.819 -346.787 164.716 173.436 164.716 -146.13 GPRESSURE: 45181500 -214.665 -61.1952 64.1459 -174.599 -259.733 206.384 252.456 111.911 -95.1312 PRESSAVG: 45181500 17.8576 -7.38468 29.6257 -7.38468 -14.3088 15.3455 29.6257 15.3455 -51.7582 GPRESSAVG: 45181500 17.6883 -5.32862 28.4719 -10.2068 -14.6049 15.6016 28.636 14.2947 -50.6799 TIMING: 45181500 CPU: 23033.5, 0.00850877/step Wall: 23033.5, 0.00850876/step, 11.3887 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45181500 1843.0643 10415.4229 6826.5895 89.4007 -67721.9818 -671.5994 0.0000 0.0000 21852.7200 -27366.3838 308.8595 -49219.1038 -27208.7298 309.1865 -215.4208 -189.8430 310483.6505 -16.0698 -15.8655 PRESSURE: 45182000 227.116 -221.204 -323.06 -221.204 288.536 -58.2382 -323.06 -58.2382 591.178 GPRESSURE: 45182000 384.459 -259.031 -174.04 -114.087 333.205 -190.556 -208.308 -225.325 387.342 PRESSAVG: 45182000 -55.5906 58.4113 31.782 58.4113 40.2532 -31.9821 31.782 -31.9821 -10.3575 GPRESSAVG: 45182000 -54.3529 58.2831 33.047 59.1607 39.6511 -33.1693 32.259 -32.5838 -9.98903 TIMING: 45182000 CPU: 23037.8, 0.00847405/step Wall: 23037.8, 0.00847405/step, 11.3411 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45182000 1841.9118 10418.0796 6920.3724 90.2184 -67716.8848 -639.2463 0.0000 0.0000 22014.3002 -27071.2487 311.1432 -49085.5489 -26904.5284 311.3695 368.9435 368.3354 309656.9074 -8.5650 -8.2303 LDB: ============= START OF LOAD BALANCING ============== 23042.3 LDB: ============== END OF LOAD BALANCING =============== 23042.3 LDB: =============== DONE WITH MIGRATION ================ 23042.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23042.6 LDB: Largest compute 1414 load 0.044272 is 14.8% of average load 0.299203 LDB: Average compute 0.010204 is 3.4% of average load 0.299203 LDB: TIME 23042.6 LOAD: AVG 0.299203 MAX 0.327216 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 23042.6 LOAD: AVG 0.299203 MAX 0.327216 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 23042.6 LOAD: AVG 0.299203 MAX 0.314384 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 23042.6 LDB: =============== DONE WITH MIGRATION ================ 23042.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45182500 -246.262 -11.1863 -135.043 -11.1863 18.577 -245.696 -135.043 -245.696 67.4733 GPRESSURE: 45182500 1.95755 52.4442 11.6404 145.52 -39.1745 -255.536 -131.141 -474.261 -51.9293 PRESSAVG: 45182500 -14.0478 13.6659 -29.5588 13.6659 30.7251 19.1872 -29.5588 19.1872 16.1154 GPRESSAVG: 45182500 -15.3749 15.6697 -28.4818 13.6621 31.5458 17.6344 -29.5969 17.1686 15.884 TIMING: 45182500 CPU: 23042, 0.00851798/step Wall: 23042, 0.00851798/step, 11.3987 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45182500 1891.0153 10324.6606 6816.2212 100.6614 -67796.7943 -506.3604 0.0000 0.0000 22107.3062 -27063.2900 312.4578 -49170.5962 -26893.7713 310.4413 -53.4040 -29.7154 311598.1318 10.9309 10.6850 PRESSURE: 45183000 -205.892 -320.731 -494.885 -320.731 274.078 364.61 -494.885 364.61 -437.092 GPRESSURE: 45183000 -278.848 -433.597 -496.098 -303.645 278.917 313.336 -321.061 367.519 -327.559 PRESSAVG: 45183000 -19.0275 34.723 11.7272 34.723 -5.8025 -6.30445 11.7272 -6.30445 8.64297 GPRESSAVG: 45183000 -19.7545 34.49 9.97661 34.9042 -5.37289 -5.37159 11.343 -5.8453 10.5299 TIMING: 45183000 CPU: 23046.3, 0.00849594/step Wall: 23046.3, 0.00849594/step, 11.368 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45183000 1887.1032 10298.9845 6909.1761 79.1076 -68004.7986 -599.8848 0.0000 0.0000 21726.2152 -27704.0969 307.0715 -49430.3121 -27527.9497 309.5714 -122.9689 -109.1634 312040.2122 -5.3957 -4.8658 PRESSURE: 45183500 -357.995 -76.8776 0.722597 -76.8776 540.884 -37.7364 0.722597 -37.7364 -65.0177 GPRESSURE: 45183500 -378.175 -245.749 -59.8348 -116.526 594.432 -82.6307 -74.0026 51.9549 -13.9691 PRESSAVG: 45183500 -23.619 1.66116 -42.8375 1.66116 -67.7116 -18.2557 -42.8375 -18.2557 10.4065 GPRESSAVG: 45183500 -23.7583 1.6111 -41.8105 -1.39842 -67.3889 -17.1015 -43.4283 -18.8765 11.5318 TIMING: 45183500 CPU: 23050.5, 0.00849166/step Wall: 23050.5, 0.00849166/step, 11.3611 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45183500 1902.0717 10370.5522 6827.9958 84.2069 -67819.7178 -481.1937 0.0000 0.0000 21675.2605 -27440.8244 306.3514 -49116.0850 -27271.2462 308.2338 39.2906 67.4293 311156.7481 -26.9747 -26.5385 LDB: ============= START OF LOAD BALANCING ============== 23055.9 LDB: ============== END OF LOAD BALANCING =============== 23055.9 LDB: =============== DONE WITH MIGRATION ================ 23055.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23056.2 LDB: Largest compute 3033 load 0.044653 is 14.8% of average load 0.300757 LDB: Average compute 0.010264 is 3.4% of average load 0.300757 LDB: TIME 23056.2 LOAD: AVG 0.300757 MAX 0.318806 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 23056.2 LOAD: AVG 0.300757 MAX 0.318806 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 23056.2 LOAD: AVG 0.300757 MAX 0.316984 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 23056.2 LDB: =============== DONE WITH MIGRATION ================ 23056.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45184000 170.786 161.109 -225.789 161.109 634.696 -8.08319 -225.789 -8.08319 -319.519 GPRESSURE: 45184000 259.117 192.881 -346.691 340.738 589.516 13.3553 -226.768 -9.0002 -346.547 PRESSAVG: 45184000 -15.0908 -14.1847 16.7915 -14.1847 50.5664 2.68441 16.7915 2.68441 -11.824 GPRESSAVG: 45184000 -13.5038 -12.3633 14.6875 -14.3352 51.3735 3.90285 14.6964 3.81458 -11.0426 TIMING: 45184000 CPU: 23054.8, 0.00849393/step Wall: 23054.8, 0.00849393/step, 11.363 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45184000 1859.8203 10306.3593 6865.7423 83.8966 -67942.9784 -522.7927 0.0000 0.0000 22192.6198 -27157.3327 313.6636 -49349.9525 -26988.2826 310.1804 161.9876 167.3620 309488.6845 7.8838 8.9424 PRESSURE: 45184500 -611.438 -456.35 -85.5489 -456.35 154.028 131.517 -85.5489 131.517 951.852 GPRESSURE: 45184500 -508.955 -255.5 -84.6291 -447.865 89.4136 104.546 -50.0669 437.724 965.311 PRESSAVG: 45184500 -10.371 -30.8154 -13.0963 -30.8154 -6.6412 -14.4273 -13.0963 -14.4273 22.6451 GPRESSAVG: 45184500 -10.0852 -32.3523 -13.7193 -29.1331 -6.78868 -12.9248 -15.04 -12.6451 22.8212 TIMING: 45184500 CPU: 23059, 0.00840933/step Wall: 23059, 0.00840933/step, 11.2486 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45184500 1882.7283 10353.1853 6791.9012 86.0422 -67436.2203 -865.1085 0.0000 0.0000 21987.7687 -27199.7030 310.7683 -49187.4717 -27018.2538 311.3166 164.8142 181.9233 309572.8434 1.8777 1.9825 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 -220.912 -362.436 26.7969 -362.436 -498.107 -211.889 26.7969 -211.889 -146.226 GPRESSURE: 45185000 -181.758 -186.731 32.7827 -161.432 -356.128 -246.264 -14.4452 -257.616 -287.43 PRESSAVG: 45185000 63.8307 -35.943 73.9856 -35.943 -57.7747 33.4479 73.9856 33.4479 4.32002 GPRESSAVG: 45185000 61.7983 -34.5913 75.7094 -34.4219 -57.7343 31.3704 74.684 32.7894 2.82134 TIMING: 45185000 CPU: 23063.2, 0.00843497/step Wall: 23063.2, 0.00843497/step, 11.2818 hours remaining, 3874.847656 MB of memory 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 1906.2205 10396.4842 6837.1308 86.2911 -67281.7603 -936.6563 0.0000 0.0000 21792.5539 -27199.7361 308.0092 -48992.2899 -27023.9442 311.4015 -288.4150 -275.1051 311198.6078 3.4586 2.2951 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45185000 PRESSURE: 45185500 -202.24 12.2874 -88.0849 12.2874 209.351 -353.527 -88.0849 -353.527 543.738 GPRESSURE: 45185500 -96.9174 -172.314 34.2687 -37.9969 149.937 -382.827 -139.435 -160.176 591.955 PRESSAVG: 45185500 28.2095 -37.1548 33.5507 -37.1548 2.93535 27.1135 33.5507 27.1135 -35.2655 GPRESSAVG: 45185500 28.8607 -35.8929 34.4792 -36.483 3.07612 27.2721 33.5949 28.2635 -33.3864 TIMING: 45185500 CPU: 23067.4, 0.00839053/step Wall: 23067.4, 0.00839053/step, 11.2212 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45185500 1878.8786 10343.6786 6829.0754 87.1291 -67978.8233 -502.2084 0.0000 0.0000 22105.7586 -27236.5113 312.4359 -49342.2699 -27058.4154 309.9836 183.6162 214.9914 311624.7619 -1.3736 -0.4832 LDB: ============= START OF LOAD BALANCING ============== 23069.3 LDB: ============== END OF LOAD BALANCING =============== 23069.3 LDB: =============== DONE WITH MIGRATION ================ 23069.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23069.7 LDB: Largest compute 388 load 0.040928 is 13.7% of average load 0.299019 LDB: Average compute 0.010203 is 3.4% of average load 0.299019 LDB: TIME 23069.7 LOAD: AVG 0.299019 MAX 0.325109 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 23069.7 LOAD: AVG 0.299019 MAX 0.325109 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 23069.7 LOAD: AVG 0.299019 MAX 0.315276 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 23069.7 LDB: =============== DONE WITH MIGRATION ================ 23069.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45186000 -510.203 -280.692 197.636 -280.692 -183.676 -32.8149 197.636 -32.8149 195.666 GPRESSURE: 45186000 -501.712 -202.534 175.615 -156.941 -194.102 -169.287 105.652 13.1433 187.931 PRESSAVG: 45186000 13.2402 -31.7883 78.4913 -31.7883 7.33307 17.4254 78.4913 17.4254 -13.7986 GPRESSAVG: 45186000 14.0887 -30.1978 77.7876 -31.5003 7.79692 16.798 76.1787 17.2317 -13.8409 TIMING: 45186000 CPU: 23071.6, 0.00847226/step Wall: 23071.6, 0.00847226/step, 11.3293 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45186000 1869.5318 10405.2219 6866.2933 100.1627 -67870.7032 -710.2212 0.0000 0.0000 21777.4656 -27562.2491 307.7959 -49339.7147 -27398.8731 309.2920 -166.0711 -169.2942 310063.8082 2.2582 2.6816 PRESSURE: 45186500 -57.2868 136.658 -19.6208 136.658 46.8256 -363.816 -19.6208 -363.816 28.5359 GPRESSURE: 45186500 2.30502 80.3306 -34.804 63.4521 153.944 -478.536 54.1751 -299.494 -80.5934 PRESSAVG: 45186500 -35.3046 -45.6597 60.7476 -45.6597 -1.38207 17.9278 60.7476 17.9278 -15.5431 GPRESSAVG: 45186500 -34.5526 -45.2759 61.7055 -47.1755 -1.98785 18.3872 60.8781 16.758 -15.8053 TIMING: 45186500 CPU: 23075.9, 0.00847348/step Wall: 23075.9, 0.00847348/step, 11.3297 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45186500 1851.8286 10317.9714 6814.0485 67.2094 -67991.2493 -576.5051 0.0000 0.0000 21874.3765 -27642.3199 309.1656 -49516.6965 -27466.1841 308.6113 6.0249 25.2186 310904.0958 -17.4099 -17.4486 PRESSURE: 45187000 -401.997 -111.91 282.127 -111.91 107.511 198.798 282.127 198.798 255.018 GPRESSURE: 45187000 -238.68 -139.918 301.303 -213.74 135.542 162.288 166.415 134.373 134.678 PRESSAVG: 45187000 -22.1501 -14.4805 -26.3205 -14.4805 47.442 3.16271 -26.3205 3.16271 32.1268 GPRESSAVG: 45187000 -23.8011 -16.0216 -27.043 -13.2304 49.1609 4.16742 -28.5699 2.39074 31.5949 TIMING: 45187000 CPU: 23080, 0.0083888/step Wall: 23080, 0.0083888/step, 11.2154 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45187000 1863.4080 10209.0709 6865.8650 80.8756 -67896.0334 -503.9181 0.0000 0.0000 21726.2958 -27654.4364 307.0727 -49380.7322 -27492.0469 307.4275 -13.1562 10.5134 310484.8600 19.1396 18.9849 LDB: ============= START OF LOAD BALANCING ============== 23082.9 LDB: ============== END OF LOAD BALANCING =============== 23082.9 LDB: =============== DONE WITH MIGRATION ================ 23082.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23083.2 LDB: Largest compute 89 load 0.042175 is 14.1% of average load 0.299991 LDB: Average compute 0.010232 is 3.4% of average load 0.299991 LDB: TIME 23083.2 LOAD: AVG 0.299991 MAX 0.324604 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 23083.2 LOAD: AVG 0.299991 MAX 0.324604 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 23083.2 LOAD: AVG 0.299991 MAX 0.315893 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 23083.2 LDB: =============== DONE WITH MIGRATION ================ 23083.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45187500 -908.996 -42.1594 -69.4626 -42.1594 331.052 -452.664 -69.4626 -452.664 -203.681 GPRESSURE: 45187500 -834.285 73.7083 -94.3048 -16.823 315.058 -504.477 -50.4083 -456.74 -207.801 PRESSAVG: 45187500 -3.45968 -48.9495 1.45511 -48.9495 -9.68177 37.6861 1.45511 37.6861 1.67893 GPRESSAVG: 45187500 -3.65848 -48.0789 0.15202 -49.5273 -10.0221 37.5182 -0.0687812 38.7957 2.6483 TIMING: 45187500 CPU: 23084.3, 0.0084577/step Wall: 23084.3, 0.0084577/step, 11.3063 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45187500 1868.8752 10255.9531 6838.7666 83.9184 -67517.3712 -728.3826 0.0000 0.0000 21841.6952 -27356.5453 308.7037 -49198.2405 -27187.8745 308.6505 -260.5418 -242.3424 310658.2765 -3.8208 -3.6774 PRESSURE: 45188000 229.482 197.36 -95.7434 197.36 84.0996 -181.157 -95.7434 -181.157 57.6343 GPRESSURE: 45188000 243.154 126.694 -114.882 -69.5578 219.781 -370.226 -134.374 -44.9261 -85.5304 PRESSAVG: 45188000 -51.6588 -31.9796 17.5816 -31.9796 18.3799 25.9889 17.5816 25.9889 3.9812 GPRESSAVG: 45188000 -53.5112 -32.1429 16.7466 -33.4683 17.8708 27.4294 17.5937 26.0694 3.44033 TIMING: 45188000 CPU: 23088.5, 0.00846491/step Wall: 23088.5, 0.00846491/step, 11.3148 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45188000 1862.8872 10358.7476 6848.2268 85.7299 -67924.1023 -591.3677 0.0000 0.0000 21967.9975 -27391.8810 310.4888 -49359.8785 -27216.2838 309.5240 123.7387 125.8017 311182.2597 -9.7659 -10.7334 PRESSURE: 45188500 356.282 -113.747 -183.124 -113.747 467.63 -63.2919 -183.124 -63.2919 700.571 GPRESSURE: 45188500 312.91 -96.5333 -139.314 -134.645 628.31 -113.39 -148.759 -98.1692 613.374 PRESSAVG: 45188500 28.0269 -62.3038 12.6187 -62.3038 -30.2361 -42.8115 12.6187 -42.8115 6.55959 GPRESSAVG: 45188500 28.2795 -62.3022 10.2938 -60.3734 -27.9233 -42.5668 12.1202 -40.4247 5.96457 TIMING: 45188500 CPU: 23092.7, 0.00842855/step Wall: 23092.7, 0.00842855/step, 11.265 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45188500 1844.2970 10397.1088 6840.4090 91.8239 -67714.5827 -410.6658 0.0000 0.0000 22034.3612 -26917.2486 311.4268 -48951.6099 -26742.6470 311.0731 508.1610 518.1981 311119.4258 1.4501 2.1069 LDB: ============= START OF LOAD BALANCING ============== 23096.4 LDB: ============== END OF LOAD BALANCING =============== 23096.4 LDB: =============== DONE WITH MIGRATION ================ 23096.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23096.7 LDB: Largest compute 2961 load 0.043871 is 14.6% of average load 0.300446 LDB: Average compute 0.010250 is 3.4% of average load 0.300446 LDB: TIME 23096.7 LOAD: AVG 0.300446 MAX 0.324602 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 23096.7 LOAD: AVG 0.300446 MAX 0.324602 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 23096.7 LOAD: AVG 0.300446 MAX 0.316721 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 23096.7 LDB: =============== DONE WITH MIGRATION ================ 23096.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45189000 128.145 -183.216 269.278 -183.216 19.988 76.6944 269.278 76.6944 671.638 GPRESSURE: 45189000 204.877 84.0735 212.578 -46.345 220.528 -96.1765 459.454 48.0743 460.178 PRESSAVG: 45189000 47.9993 12.4369 -37.1345 12.4369 12.998 -58.5641 -37.1345 -58.5641 13.5198 GPRESSAVG: 45189000 46.0774 11.6213 -35.9758 14.6567 13.6564 -59.8049 -38.5754 -58.5836 14.6566 TIMING: 45189000 CPU: 23096.9, 0.00843252/step Wall: 23096.9, 0.00843252/step, 11.2691 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45189000 1905.2549 10422.3149 6850.3110 87.3107 -67780.3648 -358.3723 0.0000 0.0000 22005.5429 -26868.0026 311.0195 -48873.5455 -26694.3818 312.2033 273.2571 295.1944 310642.8118 24.8390 24.7968 PRESSURE: 45189500 116.025 -73.7239 -96.4174 -73.7239 -178.61 -262.113 -96.4174 -262.113 -550.565 GPRESSURE: 45189500 132.315 -124.914 -5.87668 -170.2 -130.947 -249.843 -268.141 -388.089 -423.926 PRESSAVG: 45189500 -44.8758 -20.018 -56.6067 -20.018 -6.27781 -7.53567 -56.6067 -7.53567 -30.5823 GPRESSAVG: 45189500 -42.9892 -18.5425 -56.8127 -19.7949 -5.52922 -4.39947 -57.1153 -7.98113 -31.1245 TIMING: 45189500 CPU: 23101.1, 0.00838948/step Wall: 23101.1, 0.00838948/step, 11.2104 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45189500 1847.9849 10333.9436 6840.3847 93.8464 -67696.7739 -555.7678 0.0000 0.0000 22051.7395 -27084.6426 311.6724 -49136.3821 -26900.8722 311.7372 -204.3834 -140.8528 311892.6328 -27.2453 -26.5477 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 188.985 -64.7347 -10.1783 -64.7347 496.947 195.634 -10.1783 195.634 -478.396 GPRESSURE: 45190000 218.326 46.6697 -73.8712 37.8219 400.441 80.3262 -44.1339 18.553 -362.154 PRESSAVG: 45190000 -18.7722 36.5211 -62.5578 36.5211 27.3712 -31.2553 -62.5578 -31.2553 -34.7511 GPRESSAVG: 45190000 -19.008 34.6461 -64.8474 37.1877 27.2557 -31.5782 -62.5656 -31.4176 -35.4702 TIMING: 45190000 CPU: 23105.3, 0.00843616/step Wall: 23105.3, 0.00843616/step, 11.2716 hours remaining, 3874.847656 MB of memory 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 1836.2295 10381.6124 6906.2300 93.1706 -68250.0781 -362.4994 0.0000 0.0000 21993.3764 -27401.9587 310.8475 -49395.3350 -27227.3385 309.8818 69.1789 85.5375 311278.4419 -8.7174 -9.0742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45190000 LDB: ============= START OF LOAD BALANCING ============== 23109.8 LDB: ============== END OF LOAD BALANCING =============== 23109.8 LDB: =============== DONE WITH MIGRATION ================ 23109.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23110.2 LDB: Largest compute 2961 load 0.043254 is 14.4% of average load 0.300459 LDB: Average compute 0.010256 is 3.4% of average load 0.300459 LDB: TIME 23110.2 LOAD: AVG 0.300459 MAX 0.324599 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 23110.2 LOAD: AVG 0.300459 MAX 0.324599 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 23110.2 LOAD: AVG 0.300459 MAX 0.316551 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 23110.2 LDB: =============== DONE WITH MIGRATION ================ 23110.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45190500 301.669 35.6351 -79.0527 35.6351 265.444 99.9313 -79.0527 99.9313 220.016 GPRESSURE: 45190500 395.373 34.9827 -4.04646 -27.6053 284.948 242.04 -167.754 26.2098 151.228 PRESSAVG: 45190500 -87.7092 -39.3075 25.883 -39.3075 15.38 -3.97491 25.883 -3.97491 0.139419 GPRESSAVG: 45190500 -87.6666 -40.9828 27.0035 -38.8398 16.2688 -3.60547 23.8579 -6.4017 -0.707563 TIMING: 45190500 CPU: 23109.6, 0.00844145/step Wall: 23109.6, 0.00844145/step, 11.2775 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45190500 1859.6618 10266.1050 6896.0683 77.5182 -67877.9486 -399.4723 0.0000 0.0000 22124.2522 -27053.8154 312.6973 -49178.0676 -26888.0213 309.7358 262.3762 277.1830 310896.1536 -24.0633 -24.0351 PRESSURE: 45191000 685.511 319.545 275.361 319.545 152.573 -238.41 275.361 -238.41 -307.136 GPRESSURE: 45191000 672.222 323.767 278.877 238.386 253.654 -421.231 178.915 -47.3389 -352.59 PRESSAVG: 45191000 19.1127 49.4483 38.1026 49.4483 22.5657 -34.1829 38.1026 -34.1829 21.7485 GPRESSAVG: 45191000 18.4138 48.9939 37.2667 50.6873 22.0484 -36.3291 39.6974 -32.6786 20.3118 TIMING: 45191000 CPU: 23113.8, 0.00838796/step Wall: 23113.8, 0.00838796/step, 11.2049 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45191000 1844.5716 10388.1829 6858.8448 77.2467 -67802.4526 -593.4197 0.0000 0.0000 21826.8641 -27400.1622 308.4941 -49227.0263 -27222.0408 310.3301 176.9829 191.0953 310093.4484 21.1423 20.2580 PRESSURE: 45191500 -395.821 135.029 -262.339 135.029 -41.5778 -42.4753 -262.339 -42.4753 453.765 GPRESSURE: 45191500 -332.777 74.8787 -329.98 -37.538 11.0627 -124.001 -158.241 61.2281 398.089 PRESSAVG: 45191500 -11.8609 11.4027 2.45045 11.4027 22.1858 -30.6425 2.45045 -30.6425 -25.7342 GPRESSAVG: 45191500 -12.9748 11.286 4.29473 9.20241 20.979 -30.5446 3.6144 -34.8452 -27.6569 TIMING: 45191500 CPU: 23118, 0.00840593/step Wall: 23118, 0.00840593/step, 11.2278 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45191500 1876.3918 10379.2027 6848.1020 72.2999 -67974.4859 -434.3676 0.0000 0.0000 21884.0318 -27348.8253 309.3021 -49232.8571 -27189.4808 308.7588 5.4556 25.4584 310116.2838 -5.1365 -6.5509 LDB: ============= START OF LOAD BALANCING ============== 23123.3 LDB: ============== END OF LOAD BALANCING =============== 23123.3 LDB: =============== DONE WITH MIGRATION ================ 23123.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23123.6 LDB: Largest compute 89 load 0.042910 is 14.3% of average load 0.300984 LDB: Average compute 0.010267 is 3.4% of average load 0.300984 LDB: TIME 23123.7 LOAD: AVG 0.300984 MAX 0.325047 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 23123.7 LOAD: AVG 0.300984 MAX 0.325047 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 23123.7 LOAD: AVG 0.300984 MAX 0.317171 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 23123.7 LDB: =============== DONE WITH MIGRATION ================ 23123.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45192000 -156.069 -61.7472 163.834 -61.7472 91.8824 90.37 163.834 90.37 -206.787 GPRESSURE: 45192000 -124.896 -129.859 239.075 -270.571 156.756 -32.1657 117.902 128.114 -236.831 PRESSAVG: 45192000 -27.2377 -39.4779 -2.26952 -39.4779 32.0896 58.4366 -2.26952 58.4366 17.5205 GPRESSAVG: 45192000 -27.9075 -39.2 -1.13142 -40.3775 31.682 56.0458 -4.51147 58.5692 17.85 TIMING: 45192000 CPU: 23122.2, 0.00846228/step Wall: 23122.2, 0.00846228/step, 11.3018 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45192000 1861.2491 10467.5796 6857.6104 83.7391 -67503.4376 -886.1670 0.0000 0.0000 21918.7496 -27200.6769 309.7928 -49119.4264 -27019.0168 310.5859 -90.3245 -68.3236 310969.8431 7.4575 7.2082 PRESSURE: 45192500 276.871 153.533 -169.064 153.533 -291.048 252.98 -169.064 252.98 119.905 GPRESSURE: 45192500 191.492 42.3413 -79.632 148.434 -116.804 128.438 -29.8871 148.507 69.0592 PRESSAVG: 45192500 -1.36124 -0.401432 -44.8765 -0.401432 -38.0791 46.9025 -44.8765 46.9025 27.692 GPRESSAVG: 45192500 -1.87215 0.517194 -46.665 -3.02337 -37.0805 46.2352 -44.4472 48.263 27.7006 TIMING: 45192500 CPU: 23126.5, 0.00852118/step Wall: 23126.5, 0.00852118/step, 11.3793 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45192500 1841.0704 10404.4397 6878.4206 83.6732 -68043.7175 -621.3868 0.0000 0.0000 21986.7377 -27470.7627 310.7537 -49457.5005 -27300.6645 310.8554 35.2426 47.9157 309998.5650 -3.9161 -3.7507 PRESSURE: 45193000 547.24 145.324 -228.266 145.324 258.5 286.326 -228.266 286.326 977.81 GPRESSURE: 45193000 554.068 215.269 27.7796 212.196 150.326 321.07 -357.426 493.293 1092.7 PRESSAVG: 45193000 11.8792 0.0135183 -53.1037 0.0135183 29.3893 13.1186 -53.1037 13.1186 17.6103 GPRESSAVG: 45193000 10.1802 -0.0239772 -52.2793 0.369888 28.0229 12.4774 -52.6137 12.9829 17.7366 TIMING: 45193000 CPU: 23130.7, 0.00851513/step Wall: 23130.7, 0.00851513/step, 11.3701 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45193000 1775.0015 10233.9513 6871.6510 82.8584 -67829.0523 -482.5619 0.0000 0.0000 21792.5617 -27555.5903 308.0093 -49348.1520 -27388.2349 308.9409 594.5164 599.0328 311744.7318 19.6263 18.6466 PRESSURE: 45193500 -173.245 -176.264 -69.46 -176.264 -268.551 438.199 -69.46 438.199 182.459 GPRESSURE: 45193500 -109.351 -39.5491 -110.285 -137.825 -282.428 414.57 116.904 607.766 164.483 PRESSAVG: 45193500 -32.618 -31.1535 -39.1815 -31.1535 20.913 -9.99363 -39.1815 -9.99363 12.1417 GPRESSAVG: 45193500 -31.4336 -30.5776 -37.4538 -31.383 21.6539 -11.4516 -38.5107 -9.52832 10.821 TIMING: 45193500 CPU: 23134.9, 0.00845786/step Wall: 23134.9, 0.00845786/step, 11.2924 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45193500 1896.5594 10203.5132 6822.7492 85.8997 -67678.4993 -556.3665 0.0000 0.0000 22039.7463 -27186.3980 311.5029 -49226.1443 -27019.1101 310.5512 -86.4458 -75.7652 312374.9856 0.1456 0.3471 LDB: ============= START OF LOAD BALANCING ============== 23136.9 LDB: ============== END OF LOAD BALANCING =============== 23136.9 LDB: =============== DONE WITH MIGRATION ================ 23136.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23137.3 LDB: Largest compute 3258 load 0.045094 is 15.0% of average load 0.299989 LDB: Average compute 0.010232 is 3.4% of average load 0.299989 LDB: TIME 23137.3 LOAD: AVG 0.299989 MAX 0.319745 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.85 MB LDB: TIME 23137.3 LOAD: AVG 0.299989 MAX 0.319745 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: TIME 23137.3 LOAD: AVG 0.299989 MAX 0.316466 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.85 MB LDB: ============== END OF LOAD BALANCING =============== 23137.3 LDB: =============== DONE WITH MIGRATION ================ 23137.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45194000 -118.694 -275.007 211.292 -275.007 -48.6084 15.1396 211.292 15.1396 -505.121 GPRESSURE: 45194000 -42.8028 -271.8 168.984 -232.724 -118.152 -10.7754 184.543 20.9475 -490.957 PRESSAVG: 45194000 -11.5632 -2.81155 -46.3336 -2.81155 49.1529 -10.1808 -46.3336 -10.1808 -4.29926 GPRESSAVG: 45194000 -11.5166 -4.8527 -45.8469 -2.96951 48.7194 -9.61882 -48.4765 -10.5314 -2.57849 TIMING: 45194000 CPU: 23139.2, 0.00851015/step Wall: 23139.2, 0.00851015/step, 11.3611 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45194000 1848.7820 10348.3335 6856.5473 85.1509 -67482.1895 -796.6014 0.0000 0.0000 21836.2111 -27303.7661 308.6262 -49139.9772 -27130.9977 310.1976 -224.1412 -217.3042 311374.5583 11.0968 11.5414 PRESSURE: 45194500 761.968 -21.6207 -89.8732 -21.6207 -322.924 103.799 -89.8732 103.799 215.192 GPRESSURE: 45194500 679.066 141.368 -184.764 -204.137 -212.286 153.538 -95.8592 -191.818 251.66 PRESSAVG: 45194500 -25.5507 14.6813 -23.5646 14.6813 -43.4169 -1.91563 -23.5646 -1.91563 -5.0438 GPRESSAVG: 45194500 -23.8002 14.3477 -20.4036 14.1656 -43.245 -1.56233 -23.8231 -2.31478 -5.25294 TIMING: 45194500 CPU: 23143.4, 0.0084764/step Wall: 23143.4, 0.0084764/step, 11.3148 hours remaining, 3874.847656 MB of memory in use. ENERGY: 45194500 1845.3876 10376.2532 6845.8164 76.4769 -67820.0010 -420.9478 0.0000 0.0000 21803.7209 -27293.2936 308.1670 -49097.0145 -27119.0457 309.7829 218.0786 239.4800 311428.4194 -24.6704 -24.0994 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 -210.07 -62.0904 530.138 -62.0904 303.087 -19.7002 530.138 -19.7002 149.446 GPRESSURE: 45195000 -141.831 -193.013 505.564 -94.0814 389.018 -19.2539 392.874 24.5161 85.0081 PRESSAVG: 45195000 -48.1202 -10.1111 -14.9938 -10.1111 8.77684 -86.6862 -14.9938 -86.6862 -4.52888 GPRESSAVG: 45195000 -47.365 -7.59473 -17.7835 -11.3197 9.08525 -85.7581 -14.414 -87.5715 -4.29157 TIMING: 45195000 CPU: 23147.7, 0.00849207/step Wall: 23147.7, 0.00849207/step, 11.3346 hours remaining, 3874.980469 MB of memory 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 1867.8844 10288.1470 6857.2456 73.3679 -67943.0427 -416.3185 0.0000 0.0000 22041.1716 -27231.5446 311.5230 -49272.7162 -27059.3452 310.6396 80.8207 110.7315 310492.9921 -14.6241 -14.1904 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45195000 LDB: ============= START OF LOAD BALANCING ============== 23150.5 LDB: ============== END OF LOAD BALANCING =============== 23150.5 LDB: =============== DONE WITH MIGRATION ================ 23150.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23150.8 LDB: Largest compute 1378 load 0.042114 is 14.1% of average load 0.299545 LDB: Average compute 0.010214 is 3.4% of average load 0.299545 LDB: TIME 23150.8 LOAD: AVG 0.299545 MAX 0.324525 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23150.9 LOAD: AVG 0.299545 MAX 0.324525 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23150.9 LOAD: AVG 0.299545 MAX 0.31601 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23150.9 LDB: =============== DONE WITH MIGRATION ================ 23150.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45195500 -46.8795 318.084 150.125 318.084 -197.274 234.846 150.125 234.846 -88.2885 GPRESSURE: 45195500 -144.802 327.278 161.2 342.196 -209.613 148.724 116.074 244.778 82.4453 PRESSAVG: 45195500 -68.1158 14.0993 -30.3291 14.0993 21.2404 -35.9145 -30.3291 -35.9145 -15.1469 GPRESSAVG: 45195500 -70.3637 17.8056 -29.3144 14.6196 22.9949 -37.6769 -31.0184 -36.7416 -15.6452 TIMING: 45195500 CPU: 23151.9, 0.00848415/step Wall: 23151.9, 0.00848415/step, 11.3228 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45195500 1916.4843 10363.3775 6859.7644 83.8354 -67517.7181 -782.1675 0.0000 0.0000 21934.5663 -27141.8577 310.0163 -49076.4240 -26971.5662 310.7467 -110.8139 -90.6567 310412.1429 -20.6741 -21.0047 PRESSURE: 45196000 -159.92 156.926 297.455 156.926 -311.254 259.624 297.455 259.624 -439.561 GPRESSURE: 45196000 -250.03 21.3962 262.127 116.349 -102.66 21.3516 158.934 277.56 -493.22 PRESSAVG: 45196000 -9.09927 15.3533 -36.7725 15.3533 11.2423 13.7305 -36.7725 13.7305 -4.73294 GPRESSAVG: 45196000 -8.53324 15.1344 -36.7426 15.5773 10.0272 14.0857 -36.0349 14.8994 -3.68806 TIMING: 45196000 CPU: 23156.2, 0.00850088/step Wall: 23156.2, 0.00850088/step, 11.344 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45196000 1799.0914 10376.8036 6818.2228 79.4699 -67600.9404 -707.2788 0.0000 0.0000 21983.5863 -27251.0452 310.7091 -49234.6315 -27075.6465 310.5858 -303.5786 -281.9700 311351.6303 -0.8633 -0.7314 PRESSURE: 45196500 337.929 -371.706 -242.156 -371.706 148.039 -59.5524 -242.156 -59.5524 275.788 GPRESSURE: 45196500 294.254 -266.283 -71.408 -372.772 367.034 97.1737 -438.151 -236.075 153.211 PRESSAVG: 45196500 -32.722 2.58939 -28.4545 2.58939 25.3779 -60.9514 -28.4545 -60.9514 30.5292 GPRESSAVG: 45196500 -33.5614 3.24393 -28.2912 1.37867 24.4135 -59.8797 -29.6938 -61.3881 30.7091 TIMING: 45196500 CPU: 23160.4, 0.00844289/step Wall: 23160.4, 0.00844289/step, 11.2654 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45196500 1900.6627 10417.3781 6816.1039 67.2071 -67773.2247 -489.9258 0.0000 0.0000 21923.2093 -27138.5895 309.8558 -49061.7988 -26960.6441 309.9142 253.9185 271.4997 311518.6409 7.7284 7.1871 LDB: ============= START OF LOAD BALANCING ============== 23164.1 LDB: ============== END OF LOAD BALANCING =============== 23164.1 LDB: =============== DONE WITH MIGRATION ================ 23164.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23164.4 LDB: Largest compute 1414 load 0.042585 is 14.2% of average load 0.300033 LDB: Average compute 0.010244 is 3.4% of average load 0.300033 LDB: TIME 23164.4 LOAD: AVG 0.300033 MAX 0.327419 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23164.4 LOAD: AVG 0.300033 MAX 0.327419 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23164.4 LOAD: AVG 0.300033 MAX 0.316399 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23164.4 LDB: =============== DONE WITH MIGRATION ================ 23164.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45197000 -203.879 99.415 392.493 99.415 -780.41 278.182 392.493 278.182 -35.0696 GPRESSURE: 45197000 -287.986 111.6 390.47 216.451 -667.784 309.659 284.676 323.692 -53.5264 PRESSAVG: 45197000 9.21353 -5.66657 -65.5794 -5.66657 -0.258337 -7.4594 -65.5794 -7.4594 -5.53107 GPRESSAVG: 45197000 11.3796 -5.52198 -64.9313 -5.75472 0.220606 -6.68557 -64.1924 -6.72874 -6.68167 TIMING: 45197000 CPU: 23164.6, 0.00846397/step Wall: 23164.6, 0.00846397/step, 11.2923 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45197000 1904.8915 10236.6170 6824.2216 72.0171 -67855.9630 -577.4060 0.0000 0.0000 22042.0314 -27353.5903 311.5352 -49395.6218 -27188.7355 310.8827 -339.7862 -336.4320 311388.6363 1.1414 1.6395 PRESSURE: 45197500 -52.3091 -145.312 122.78 -145.312 -393.414 366.831 122.78 366.831 -266.732 GPRESSURE: 45197500 3.35351 -264.601 31.572 -205.21 -329.09 181.437 -84.8674 381.904 -293.182 PRESSAVG: 45197500 -53.1854 -13.1524 -30.6419 -13.1524 74.0812 -10.6981 -30.6419 -10.6981 -24.1712 GPRESSAVG: 45197500 -56.3676 -12.0325 -32.3082 -16.073 74.3011 -11.167 -31.8313 -9.81552 -23.2816 TIMING: 45197500 CPU: 23168.8, 0.00843348/step Wall: 23168.8, 0.00843348/step, 11.2505 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45197500 1877.3464 10339.5182 6870.3786 87.8637 -67645.6273 -682.4990 0.0000 0.0000 21747.7224 -27405.2969 307.3755 -49153.0193 -27236.6610 309.8196 -237.4848 -206.3062 311291.5998 -1.0918 -1.7827 PRESSURE: 45198000 357.859 382.236 -36.4138 382.236 498.867 218.738 -36.4138 218.738 716.913 GPRESSURE: 45198000 279.292 250.299 8.67528 345.476 589.048 349.758 -51.9325 174.452 684.96 PRESSAVG: 45198000 -23.4643 50.9421 -29.2942 50.9421 41.4329 -29.601 -29.2942 -29.601 -7.43961 GPRESSAVG: 45198000 -23.8624 51.3848 -28.6939 51.3374 42.3528 -28.9668 -30.6363 -27.709 -6.47529 TIMING: 45198000 CPU: 23173.1, 0.00849781/step Wall: 23173.1, 0.00849781/step, 11.3351 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45198000 1851.2587 10303.7556 6803.1379 87.2569 -67678.7079 -486.4357 0.0000 0.0000 22034.1792 -27085.5554 311.4242 -49119.7346 -26911.2650 309.7749 524.5465 517.7671 309700.0402 3.5097 4.0050 LDB: ============= START OF LOAD BALANCING ============== 23177.6 LDB: ============== END OF LOAD BALANCING =============== 23177.6 LDB: =============== DONE WITH MIGRATION ================ 23177.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23178 LDB: Largest compute 3258 load 0.041508 is 13.8% of average load 0.299850 LDB: Average compute 0.010197 is 3.4% of average load 0.299850 LDB: TIME 23178 LOAD: AVG 0.29985 MAX 0.323788 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23178 LOAD: AVG 0.29985 MAX 0.323788 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23178 LOAD: AVG 0.29985 MAX 0.316333 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23178 LDB: =============== DONE WITH MIGRATION ================ 23178 Info: useSync: 1 useProxySync: 0 PRESSURE: 45198500 -341.965 269.367 64.2464 269.367 -77.8699 -211.993 64.2464 -211.993 224.632 GPRESSURE: 45198500 -392.136 246.778 -5.85652 256.687 21.944 -258.195 120.609 -1.10143 241.619 PRESSAVG: 45198500 -29.8916 -2.54954 33.8629 -2.54954 72.6451 18.9032 33.8629 18.9032 -9.3589 GPRESSAVG: 45198500 -30.0349 -3.7971 34.3101 -1.57923 71.6682 19.5361 34.9951 18.9312 -10.5743 TIMING: 45198500 CPU: 23177.3, 0.00850655/step Wall: 23177.3, 0.00850655/step, 11.3456 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45198500 1841.4997 10403.0189 6845.5925 68.8717 -67683.7544 -507.4228 0.0000 0.0000 21983.5683 -27048.6260 310.7089 -49032.1944 -26872.0742 311.1382 -65.0677 -42.8578 310678.3176 11.1315 10.3530 PRESSURE: 45199000 -109.551 152.36 185.678 152.36 -147.764 128.148 185.678 128.148 -608.539 GPRESSURE: 45199000 26.6565 204.955 439.034 20.7076 -265.713 -57.5758 87.1312 263.108 -554.59 PRESSAVG: 45199000 -68.7953 2.76868 -27.1822 2.76868 37.5628 -10.8803 -27.1822 -10.8803 -6.95125 GPRESSAVG: 45199000 -70.4156 2.0998 -27.7512 0.46903 36.7744 -10.5125 -26.0967 -12.6564 -5.40969 TIMING: 45199000 CPU: 23181.6, 0.00851688/step Wall: 23181.6, 0.00851688/step, 11.3582 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45199000 1873.0739 10372.7269 6889.4819 77.7298 -67621.5781 -606.1073 0.0000 0.0000 21956.9188 -27057.7543 310.3322 -49014.6730 -26884.9592 311.0717 -288.6180 -264.5490 312189.3458 -12.7279 -13.0170 PRESSURE: 45199500 50.1739 167.852 -4.48345 167.852 -18.2537 530.53 -4.48345 530.53 159.88 GPRESSURE: 45199500 52.461 67.0343 -81.96 87.0493 -4.99462 602.472 94.505 278.925 146.956 PRESSAVG: 45199500 -34.6042 -39.3942 11.9471 -39.3942 85.3436 47.4079 11.9471 47.4079 12.6383 GPRESSAVG: 45199500 -33.0721 -40.2157 12.105 -38.6457 84.8426 45.9157 11.7413 46.8524 12.4503 TIMING: 45199500 CPU: 23185.9, 0.00848701/step Wall: 23185.9, 0.00848701/step, 11.3172 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45199500 1916.9974 10441.2153 6836.3607 86.8492 -67569.4331 -685.7956 0.0000 0.0000 21910.3658 -27063.4402 309.6743 -48973.8060 -26900.6792 311.2493 63.9333 64.8076 311823.2950 21.1259 21.4069 LDB: ============= START OF LOAD BALANCING ============== 23191.2 LDB: ============== END OF LOAD BALANCING =============== 23191.2 LDB: =============== DONE WITH MIGRATION ================ 23191.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23191.6 LDB: Largest compute 1414 load 0.041959 is 13.9% of average load 0.301214 LDB: Average compute 0.010229 is 3.4% of average load 0.301214 LDB: TIME 23191.6 LOAD: AVG 0.301214 MAX 0.328295 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23191.6 LOAD: AVG 0.301214 MAX 0.328295 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23191.6 LOAD: AVG 0.301214 MAX 0.317173 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23191.6 LDB: =============== DONE WITH MIGRATION ================ 23191.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45200000 WRITING COORDINATES TO RESTART FILE AT STEP 45200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45200000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45200000 -353.674 -111.186 -30.7797 -111.186 -461.455 14.3201 -30.7797 14.3201 -367.828 GPRESSURE: 45200000 -265.213 -163.137 -86.6353 -101.284 -478.485 -30.3453 -35.5474 204.649 -412.248 PRESSAVG: 45200000 -43.0154 16.0185 -31.914 16.0185 34.5766 44.0461 -31.914 44.0461 0.63499 GPRESSAVG: 45200000 -44.6603 15.6973 -31.4635 16.3611 33.9435 44.4692 -32.2679 44.4824 0.389611 TIMING: 45200000 CPU: 23190.1, 0.00858242/step Wall: 23190.1, 0.00858242/step, 11.4432 hours remaining, 3874.980469 MB of memory 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 1838.9788 10369.2783 6868.5944 85.5437 -67728.1892 -787.0622 0.0000 0.0000 21978.0315 -27374.8248 310.6306 -49352.8562 -27205.8521 310.2804 -394.3193 -385.3152 311040.9219 -2.6013 -3.4424 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45200000 PRESSURE: 45200500 217.704 84.5875 110.376 84.5875 -256.072 430.523 110.376 430.523 -256.992 GPRESSURE: 45200500 182.341 64.5857 35.7026 202.623 -206.047 447.991 123.602 223.53 -233.926 PRESSAVG: 45200500 -109.667 -1.29947 -15.2855 -1.29947 67.6687 11.485 -15.2855 11.485 16.349 GPRESSAVG: 45200500 -108.411 -1.83105 -16.3289 -1.27239 71.0648 10.9701 -14.3087 13.5486 16.8193 TIMING: 45200500 CPU: 23194.4, 0.008532/step Wall: 23194.4, 0.008532/step, 11.3748 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45200500 1894.4879 10355.6244 6886.8660 73.1077 -68015.6408 -599.5779 0.0000 0.0000 21817.4408 -27587.6918 308.3609 -49405.1326 -27421.4252 309.3405 -98.4532 -85.8774 310892.4590 -8.5497 -6.8422 PRESSURE: 45201000 251.104 -119.384 12.9832 -119.384 9.60442 240.275 12.9832 240.275 -181.729 GPRESSURE: 45201000 224.091 56.4623 290.458 116.245 82.1373 190.089 54.5412 95.3405 -229.156 PRESSAVG: 45201000 -51.7863 -43.9338 -36.176 -43.9338 57.0786 -40.108 -36.176 -40.108 20.5532 GPRESSAVG: 45201000 -54.3096 -44.2817 -36.2998 -44.0534 56.5451 -38.1314 -36.7701 -39.2702 20.6242 TIMING: 45201000 CPU: 23198.7, 0.00854137/step Wall: 23198.7, 0.00854137/step, 11.3861 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45201000 1827.7093 10209.0948 6932.1861 84.0016 -68081.6420 -421.5350 0.0000 0.0000 21908.2800 -27541.9051 309.6448 -49450.1851 -27369.3329 308.6197 26.3266 25.6908 310801.3114 8.6152 7.6199 PRESSURE: 45201500 64.6594 -104.834 -188.042 -104.834 177.162 191.201 -188.042 191.201 -533.458 GPRESSURE: 45201500 124.669 8.47518 -73.8903 -233.214 114.047 260.555 -159.214 301.62 -399.78 PRESSAVG: 45201500 -49.1152 -30.761 -2.37014 -30.761 6.11616 -54.1492 -2.37014 -54.1492 10.9839 GPRESSAVG: 45201500 -50.5042 -33.1147 -0.196465 -32.6577 5.45216 -54.8877 -2.37901 -56.5365 11.2244 TIMING: 45201500 CPU: 23203, 0.00854175/step Wall: 23203, 0.00854175/step, 11.3854 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45201500 1881.8939 10228.2109 6792.4274 79.6844 -67598.3410 -601.6161 0.0000 0.0000 21827.0768 -27390.6636 308.4971 -49217.7404 -27214.9508 309.1723 -97.2122 -53.6881 312031.0440 -10.6717 -11.2759 LDB: ============= START OF LOAD BALANCING ============== 23204.9 LDB: ============== END OF LOAD BALANCING =============== 23204.9 LDB: =============== DONE WITH MIGRATION ================ 23204.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23205.3 LDB: Largest compute 1114 load 0.041414 is 13.8% of average load 0.299500 LDB: Average compute 0.010215 is 3.4% of average load 0.299500 LDB: TIME 23205.3 LOAD: AVG 0.2995 MAX 0.33504 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23205.3 LOAD: AVG 0.2995 MAX 0.33504 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23205.3 LOAD: AVG 0.2995 MAX 0.315961 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23205.3 LDB: =============== DONE WITH MIGRATION ================ 23205.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45202000 -368.753 -168.556 205.88 -168.556 877.475 -105.571 205.88 -105.571 534.683 GPRESSURE: 45202000 -231.306 -121.422 93.5029 -36.2432 918.916 -59.1324 186.926 94.7269 338.005 PRESSAVG: 45202000 -89.2212 -43.2128 40.0007 -43.2128 71.7655 -7.79985 40.0007 -7.79985 -8.25064 GPRESSAVG: 45202000 -87.7339 -42.0026 40.3897 -44.1312 71.6622 -6.89061 38.6586 -9.01669 -7.34704 TIMING: 45202000 CPU: 23207.2, 0.00856803/step Wall: 23207.2, 0.00856803/step, 11.4193 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45202000 1887.0172 10287.0688 6783.6745 82.1086 -67925.6776 -501.9203 0.0000 0.0000 21783.0982 -27604.6305 307.8755 -49387.7287 -27435.2823 308.8798 347.8016 341.8715 311283.8881 -8.5688 -7.8063 PRESSURE: 45202500 -380.964 -2.06412 -406.278 -2.06412 -938.109 -163.487 -406.278 -163.487 -218.573 GPRESSURE: 45202500 -260.373 -80.8573 -580.026 -80.3161 -1015.91 -10.1411 -210.789 -263.163 -221.895 PRESSAVG: 45202500 -96.41 124.757 68.6422 124.757 66.6903 -17.0184 68.6422 -17.0184 1.36927 GPRESSAVG: 45202500 -98.1468 123.401 67.0531 124.54 67.1273 -17.1498 67.8184 -16.4831 1.24708 TIMING: 45202500 CPU: 23211.5, 0.00845371/step Wall: 23211.5, 0.00845371/step, 11.2657 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45202500 1860.6340 10234.4112 6843.4947 85.3852 -67612.5099 -790.5167 0.0000 0.0000 21874.8889 -27504.2126 309.1729 -49379.1015 -27323.3850 309.0188 -512.5487 -499.3924 312524.8519 -9.4501 -9.9241 PRESSURE: 45203000 -637.412 463.969 -174.792 463.969 -487.249 -404.785 -174.792 -404.785 -318.121 GPRESSURE: 45203000 -560.161 300.949 -78.8398 359.453 -554.995 -274.369 -133.015 -421.54 -271.844 PRESSAVG: 45203000 -80.7245 24.6516 21.1738 24.6516 26.9647 35.5481 21.1738 35.5481 39.2332 GPRESSAVG: 45203000 -78.9162 24.3874 22.3173 22.8874 27.896 35.2285 19.5308 34.4865 39.0097 TIMING: 45203000 CPU: 23215.7, 0.00854794/step Wall: 23215.7, 0.00854794/step, 11.3901 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45203000 1816.2082 10278.2454 6804.3338 87.6873 -67687.3127 -716.6389 0.0000 0.0000 21945.9307 -27471.5462 310.1769 -49417.4769 -27296.9433 309.9832 -480.9275 -462.3330 310118.1619 -4.8422 -4.0035 LDB: ============= START OF LOAD BALANCING ============== 23218.6 LDB: ============== END OF LOAD BALANCING =============== 23218.6 LDB: =============== DONE WITH MIGRATION ================ 23218.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23218.9 LDB: Largest compute 3258 load 0.042038 is 14.0% of average load 0.300877 LDB: Average compute 0.010253 is 3.4% of average load 0.300877 LDB: TIME 23218.9 LOAD: AVG 0.300877 MAX 0.324309 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23218.9 LOAD: AVG 0.300877 MAX 0.324309 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23218.9 LOAD: AVG 0.300877 MAX 0.316784 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23218.9 LDB: =============== DONE WITH MIGRATION ================ 23218.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45203500 -260.981 94.8051 -292.3 94.8051 -83.4354 -27.1166 -292.3 -27.1166 255.888 GPRESSURE: 45203500 -136.242 -70.0189 -294.759 197.917 -114.612 129.584 -128.445 -29.6762 161.992 PRESSAVG: 45203500 -80.9452 77.2738 -10.1786 77.2738 24.9845 -16.2199 -10.1786 -16.2199 -12.9702 GPRESSAVG: 45203500 -80.597 78.0807 -10.8688 78.3328 23.3082 -18.1141 -10.0085 -14.7723 -11.7514 TIMING: 45203500 CPU: 23220, 0.0085659/step Wall: 23220, 0.0085659/step, 11.4129 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45203500 1847.9971 10345.0285 6817.1167 81.4970 -68044.1004 -625.2316 0.0000 0.0000 21957.2354 -27620.4572 310.3367 -49577.6926 -27443.2277 310.0600 -29.5093 -29.6207 309993.7124 -22.9770 -23.0134 PRESSURE: 45204000 -716.307 -412.507 166.233 -412.507 298.021 -21.3757 166.233 -21.3757 196.531 GPRESSURE: 45204000 -456.626 -296.713 184.92 -304.24 185.8 139.19 -22.0081 118.867 157.874 PRESSAVG: 45204000 16.9941 29.6018 -36.1128 29.6018 40.562 61.3506 -36.1128 61.3506 4.7018 GPRESSAVG: 45204000 14.6131 29.3277 -34.0469 29.2946 41.3548 60.631 -38.163 59.8314 4.61895 TIMING: 45204000 CPU: 23224.3, 0.0084821/step Wall: 23224.3, 0.0084821/step, 11.3 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45204000 1864.5600 10341.9529 6872.8328 78.4159 -67877.9355 -751.3162 0.0000 0.0000 21810.5593 -27660.9307 308.2636 -49471.4900 -27487.7035 309.0795 -73.9180 -37.6504 308405.0072 20.7526 20.1956 PRESSURE: 45204500 -129.46 -61.1076 -9.41202 -61.1076 -89.1634 -245.7 -9.41202 -245.7 -536.986 GPRESSURE: 45204500 -82.5751 144.236 283.719 -96.5497 130.409 -218.484 -85.3071 -230.25 -727.235 PRESSAVG: 45204500 -26.1233 -2.48093 -26.154 -2.48093 41.0868 11.875 -26.154 11.875 -41.6889 GPRESSAVG: 45204500 -25.7336 -1.62023 -27.3276 -3.38484 41.418 11.5958 -25.2211 14.6186 -41.8564 TIMING: 45204500 CPU: 23228.5, 0.00845117/step Wall: 23228.5, 0.00845117/step, 11.2577 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45204500 1872.6176 10327.6769 6923.6145 87.4933 -68101.6995 -563.8456 0.0000 0.0000 22045.1981 -27408.9449 311.5799 -49454.1429 -27227.6304 310.1144 -251.8699 -226.4671 309296.3516 -8.9085 -8.7240 LDB: ============= START OF LOAD BALANCING ============== 23232.1 LDB: ============== END OF LOAD BALANCING =============== 23232.1 LDB: =============== DONE WITH MIGRATION ================ 23232.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23232.5 LDB: Largest compute 3088 load 0.041289 is 13.7% of average load 0.300445 LDB: Average compute 0.010246 is 3.4% of average load 0.300445 LDB: TIME 23232.5 LOAD: AVG 0.300445 MAX 0.326566 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23232.5 LOAD: AVG 0.300445 MAX 0.326566 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23232.5 LOAD: AVG 0.300445 MAX 0.316908 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23232.5 LDB: =============== DONE WITH MIGRATION ================ 23232.5 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 45205000 -457.856 108.376 -253.77 108.376 -256.637 -377.004 -253.77 -377.004 -519.328 GPRESSURE: 45205000 -424.321 -31.4888 -123.913 288.221 -238.167 -239.265 -223.549 -384.626 -544.404 PRESSAVG: 45205000 37.1654 19.5616 4.78917 19.5616 -4.02593 -5.92208 4.78917 -5.92208 -9.84407 GPRESSAVG: 45205000 36.6582 21.2094 4.74653 19.4707 -5.30882 -4.20185 4.77803 -7.3285 -9.4138 TIMING: 45205000 CPU: 23232.7, 0.00852609/step Wall: 23232.7, 0.00852609/step, 11.3563 hours remaining, 3874.980469 MB of memory 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 1873.9660 10278.1467 6826.9273 90.8728 -67914.5953 -615.8087 0.0000 0.0000 21896.4379 -27564.0531 309.4774 -49460.4910 -27390.5119 309.2373 -411.2736 -402.2972 310850.9244 7.7651 7.3119 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45205000 PRESSURE: 45205500 -431.739 -290.616 460.822 -290.616 -137.082 -158.985 460.822 -158.985 -54.6039 GPRESSURE: 45205500 -358.174 -195.937 337.077 -235.788 -264.524 -87.9011 212.328 -260.885 -34.1429 PRESSAVG: 45205500 -39.477 74.1899 -32.8465 74.1899 20.3395 -20.5131 -32.8465 -20.5131 36.3805 GPRESSAVG: 45205500 -39.7581 75.0624 -33.0642 75.4366 23.9047 -20.717 -33.8552 -19.7701 36.1671 TIMING: 45205500 CPU: 23237, 0.00847212/step Wall: 23237, 0.00847212/step, 11.2832 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45205500 1864.8193 10374.0311 6854.2435 72.7068 -67595.4621 -765.1365 0.0000 0.0000 21943.0513 -27251.7466 310.1362 -49194.7979 -27075.7730 308.5277 -207.8082 -218.9470 311980.6903 5.7477 6.7712 PRESSURE: 45206000 -976.757 -372.707 86.974 -372.707 151.955 123.764 86.974 123.764 -217.121 GPRESSURE: 45206000 -773.201 -259.606 98.2747 -435.78 96.0597 128.794 50.2723 154.547 -336.396 PRESSAVG: 45206000 10.1085 36.4571 -14.321 36.4571 38.3427 -24.4171 -14.321 -24.4171 -7.30167 GPRESSAVG: 45206000 9.90093 34.5277 -15.073 36.1138 37.8585 -24.8961 -13.0222 -23.892 -8.23919 TIMING: 45206000 CPU: 23241.2, 0.00843468/step Wall: 23241.2, 0.00843468/step, 11.2322 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45206000 1891.7648 10235.4401 6914.0694 96.2562 -67924.5544 -649.6735 0.0000 0.0000 21904.8435 -27531.8540 309.5962 -49436.6975 -27361.1787 309.8687 -347.3076 -337.8458 309548.0533 13.7165 13.1734 LDB: ============= START OF LOAD BALANCING ============== 23245.7 LDB: ============== END OF LOAD BALANCING =============== 23245.7 LDB: =============== DONE WITH MIGRATION ================ 23245.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23246.1 LDB: Largest compute 1136 load 0.043368 is 14.4% of average load 0.301289 LDB: Average compute 0.010279 is 3.4% of average load 0.301289 LDB: TIME 23246.1 LOAD: AVG 0.301289 MAX 0.328971 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23246.1 LOAD: AVG 0.301289 MAX 0.328971 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23246.1 LOAD: AVG 0.301289 MAX 0.317589 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23246.1 LDB: =============== DONE WITH MIGRATION ================ 23246.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45206500 159.687 -141.913 271.189 -141.913 420.897 277.046 271.189 277.046 842.429 GPRESSURE: 45206500 203.061 8.48876 86.3754 -63.2075 387.373 146.196 242.412 156.346 902.567 PRESSAVG: 45206500 22.7985 22.8829 -49.7388 22.8829 -47.6915 -42.5108 -49.7388 -42.5108 -17.3007 GPRESSAVG: 45206500 22.3639 23.1064 -50.3303 22.815 -49.6294 -41.3577 -50.3593 -46.0373 -17.2781 TIMING: 45206500 CPU: 23245.5, 0.00850964/step Wall: 23245.5, 0.00850964/step, 11.3308 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45206500 1871.1321 10262.3924 6843.1406 85.0479 -67927.3392 -475.5988 0.0000 0.0000 21655.5921 -27685.6329 306.0734 -49341.2249 -27526.0749 307.9915 474.3377 497.6671 311315.7145 -14.0646 -14.8479 PRESSURE: 45207000 80.2945 183.459 -675.551 183.459 -90.2198 121.929 -675.551 121.929 180.994 GPRESSURE: 45207000 54.7405 52.672 -628.647 372.76 61.0669 56.2458 -404.462 151.517 92.8992 PRESSAVG: 45207000 -9.57903 -0.00332748 -57.8247 -0.00332747 -5.31159 10.5099 -57.8247 10.5099 -9.78026 GPRESSAVG: 45207000 -10.4346 -0.0251034 -59.0915 -0.306182 -3.79489 10.2291 -55.9176 12.9545 -9.88555 TIMING: 45207000 CPU: 23249.7, 0.00843409/step Wall: 23249.7, 0.00843409/step, 11.2291 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45207000 1888.4958 10296.2196 6874.3802 89.6481 -67855.1426 -620.0051 0.0000 0.0000 21733.2759 -27593.1281 307.1713 -49326.4041 -27425.0576 308.5427 57.0230 69.5689 311299.9730 -8.2236 -8.0383 PRESSURE: 45207500 70.4731 167.68 -40.4573 167.68 -27.1773 -276.297 -40.4573 -276.297 -566.652 GPRESSURE: 45207500 19.0995 94.3057 -193.178 -26.4994 -0.215791 -352.283 120.161 -76.0315 -493.372 PRESSAVG: 45207500 -18.0253 38.3439 -32.9066 38.3439 -25.2354 29.3403 -32.9066 29.3403 -8.42544 GPRESSAVG: 45207500 -18.8803 38.2447 -31.3483 37.0393 -26.7703 29.5324 -35.7046 30.4083 -9.43466 TIMING: 45207500 CPU: 23253.9, 0.00843161/step Wall: 23253.9, 0.00843161/step, 11.2246 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45207500 1864.4817 10462.3012 6883.4414 80.1624 -67825.4570 -645.7015 0.0000 0.0000 21990.8341 -27189.9377 310.8116 -49180.7718 -27014.6711 308.9685 -174.4521 -158.1626 310977.9030 -17.2287 -18.3617 LDB: ============= START OF LOAD BALANCING ============== 23259.2 LDB: ============== END OF LOAD BALANCING =============== 23259.2 LDB: =============== DONE WITH MIGRATION ================ 23259.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23259.6 LDB: Largest compute 1378 load 0.043122 is 14.3% of average load 0.300566 LDB: Average compute 0.010242 is 3.4% of average load 0.300566 LDB: TIME 23259.6 LOAD: AVG 0.300566 MAX 0.324058 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23259.6 LOAD: AVG 0.300566 MAX 0.324058 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23259.6 LOAD: AVG 0.300566 MAX 0.317057 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23259.6 LDB: =============== DONE WITH MIGRATION ================ 23259.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45208000 238.161 -50.2408 60.1787 -50.2408 -35.8498 -302.929 60.1787 -302.929 -672.013 GPRESSURE: 45208000 298.779 46.0844 200.692 34.8048 74.347 -137.844 -0.112476 -350.972 -750.834 PRESSAVG: 45208000 -48.5228 29.0551 -12.6029 29.0551 10.2038 31.3853 -12.6029 31.3853 7.97054 GPRESSAVG: 45208000 -49.0149 28.4555 -13.3194 27.7127 7.937 30.4654 -13.514 32.304 8.38174 TIMING: 45208000 CPU: 23258.1, 0.00849351/step Wall: 23258.1, 0.00849351/step, 11.3058 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45208000 1884.0116 10286.6092 6828.2111 77.1234 -67953.1076 -441.3665 0.0000 0.0000 21827.2671 -27491.2518 308.4998 -49318.5189 -27320.4908 309.9302 -156.5673 -125.9027 310796.1187 -10.1162 -10.8987 PRESSURE: 45208500 -465.813 410.316 -4.55119 410.316 -60.2226 -28.8977 -4.55119 -28.8977 -233.865 GPRESSURE: 45208500 -512.027 222.191 -49.2705 301.175 -21.7734 -32.845 -82.6622 69.0963 -153.542 PRESSAVG: 45208500 14.498 11.8411 9.28557 11.8411 -32.7844 -14.4826 9.28557 -14.4826 -10.7664 GPRESSAVG: 45208500 15.6616 10.3765 8.55973 12.5269 -31.963 -15.1403 9.82763 -15.5389 -11.3408 TIMING: 45208500 CPU: 23262.4, 0.0084344/step Wall: 23262.4, 0.0084344/step, 11.2259 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45208500 1838.6523 10336.3886 6822.3455 82.8563 -67331.1359 -814.2704 0.0000 0.0000 21852.7783 -27212.3854 308.8603 -49065.1637 -27026.5349 309.9669 -253.3002 -229.1142 312869.8672 -9.6843 -9.2141 PRESSURE: 45209000 -112.887 18.8465 142.263 18.8465 -7.61343 400.454 142.263 400.454 -223.109 GPRESSURE: 45209000 -144.119 88.7416 267.987 6.11346 -213.257 302.274 159.434 359.306 6.55796 PRESSAVG: 45209000 66.7702 101.445 -38.1233 101.445 -18.1559 24.8861 -38.1233 24.8861 21.9691 GPRESSAVG: 45209000 65.95 103.785 -37.9183 101.149 -19.2937 23.8145 -38.9876 26.5335 23.265 TIMING: 45209000 CPU: 23266.6, 0.00844907/step Wall: 23266.6, 0.00844907/step, 11.2443 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45209000 1887.7862 10445.1950 6824.6289 84.3414 -67837.7357 -629.9972 0.0000 0.0000 22133.8030 -27091.9783 312.8323 -49225.7813 -26927.6471 310.7288 -114.5365 -116.9394 309868.4469 23.5278 23.3071 PRESSURE: 45209500 -757.523 122.708 -158.143 122.708 96.3042 184.842 -158.143 184.842 -303.522 GPRESSURE: 45209500 -639.095 40.5314 -184.168 91.2911 79.4542 48.4423 -202.119 239.094 -326.422 PRESSAVG: 45209500 -27.2016 -9.50361 42.2865 -9.50361 28.6519 8.52798 42.2865 8.52798 6.51441 GPRESSAVG: 45209500 -24.5763 -7.08124 39.7836 -8.35296 29.8981 7.82142 39.4989 9.68547 5.25699 TIMING: 45209500 CPU: 23270.8, 0.00844369/step Wall: 23270.8, 0.00844369/step, 11.236 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45209500 1872.4479 10575.5481 6883.5525 79.5196 -67900.8679 -683.3500 0.0000 0.0000 21925.7408 -27247.4091 309.8916 -49173.1499 -27084.8849 311.2334 -321.5803 -295.3541 309400.8270 2.6549 3.5263 LDB: ============= START OF LOAD BALANCING ============== 23272.8 LDB: ============== END OF LOAD BALANCING =============== 23272.8 LDB: =============== DONE WITH MIGRATION ================ 23272.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23273.1 LDB: Largest compute 2961 load 0.042758 is 14.2% of average load 0.301740 LDB: Average compute 0.010285 is 3.4% of average load 0.301740 LDB: TIME 23273.1 LOAD: AVG 0.30174 MAX 0.323954 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23273.1 LOAD: AVG 0.30174 MAX 0.323954 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23273.1 LOAD: AVG 0.30174 MAX 0.317855 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23273.1 LDB: =============== DONE WITH MIGRATION ================ 23273.1 Info: useSync: 1 useProxySync: 0 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 6.67279 -254.293 294.162 -254.293 43.2595 36.7527 294.162 36.7527 58.0177 GPRESSURE: 45210000 142.567 -135.781 465.434 -203.133 40.0386 106.414 -43.4676 183.19 34.7561 PRESSAVG: 45210000 30.3507 10.1295 45.3019 10.1295 -34.4593 -31.7874 45.3019 -31.7874 6.71945 GPRESSAVG: 45210000 28.089 10.2739 44.4274 11.0022 -33.9963 -31.35 43.7832 -32.945 6.55896 TIMING: 45210000 CPU: 23275, 0.00848899/step Wall: 23275, 0.00848898/step, 11.2951 hours remaining, 3874.980469 MB of memory 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 1869.7977 10416.5435 6895.8478 101.5979 -68146.8591 -441.6361 0.0000 0.0000 22027.6696 -27277.0387 311.3322 -49304.7084 -27107.5091 310.8733 35.9833 72.4540 310033.0119 0.8703 0.2172 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45210000 PRESSURE: 45210500 136.15 -155.438 -233.989 -155.438 -486.538 -231.073 -233.989 -231.073 586.307 GPRESSURE: 45210500 179.921 -201.394 41.0277 -214.365 -432.784 -240.961 -180.496 -282.836 532.744 PRESSAVG: 45210500 4.78143 -1.33311 -71.0802 -1.33311 25.3515 43.8228 -71.0802 43.8228 9.97052 GPRESSAVG: 45210500 4.1533 -0.705725 -71.6402 -1.94918 25.0792 43.4551 -70.6008 43.9692 10.0452 TIMING: 45210500 CPU: 23279.3, 0.00847037/step Wall: 23279.3, 0.00847038/step, 11.2691 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45210500 1866.5310 10411.4221 6898.7761 90.4255 -67918.0232 -599.4878 0.0000 0.0000 21906.7731 -27343.5832 309.6235 -49250.3563 -27174.8000 311.3586 78.6397 93.2936 310210.4643 13.3678 13.0926 PRESSURE: 45211000 688.285 207.794 -1.56929 207.794 409.106 262.598 -1.56929 262.598 287.628 GPRESSURE: 45211000 724.051 296.878 -47.3722 149.87 320.404 253.423 -58.6482 129.895 388.521 PRESSAVG: 45211000 -7.70166 -22.3651 10.6029 -22.3651 -39.9967 43.4355 10.6029 43.4355 8.07429 GPRESSAVG: 45211000 -8.06472 -23.6182 8.83767 -22.6808 -40.5158 42.8005 11.4578 43.7788 8.31569 TIMING: 45211000 CPU: 23283.5, 0.0084811/step Wall: 23283.5, 0.0084811/step, 11.2822 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45211000 1841.0372 10471.0982 6842.2649 77.8341 -67742.3550 -725.0627 0.0000 0.0000 21891.1342 -27344.0490 309.4025 -49235.1832 -27176.0984 310.9558 461.6729 477.6587 309309.5272 -13.2080 -13.4216 LDB: ============= START OF LOAD BALANCING ============== 23286.3 LDB: ============== END OF LOAD BALANCING =============== 23286.3 LDB: =============== DONE WITH MIGRATION ================ 23286.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23286.7 LDB: Largest compute 1414 load 0.042639 is 14.1% of average load 0.301393 LDB: Average compute 0.010317 is 3.4% of average load 0.301393 LDB: TIME 23286.7 LOAD: AVG 0.301393 MAX 0.328574 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23286.7 LOAD: AVG 0.301393 MAX 0.328574 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23286.7 LOAD: AVG 0.301393 MAX 0.317661 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23286.7 LDB: =============== DONE WITH MIGRATION ================ 23286.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45211500 -438.502 -62.8588 -424.52 -62.8588 -76.8633 -516.072 -424.52 -516.072 94.3249 GPRESSURE: 45211500 -413.902 -232.13 -453.168 143.431 -38.1931 -406.526 -377.148 -378.019 48.975 PRESSAVG: 45211500 6.37073 -29.0723 -17.8175 -29.0723 -5.36383 -38.5392 -17.8175 -38.5392 33.1135 GPRESSAVG: 45211500 7.84005 -29.5234 -17.8314 -29.5647 -4.86305 -38.7726 -17.3407 -36.8138 31.2988 TIMING: 45211500 CPU: 23287.8, 0.00850021/step Wall: 23287.8, 0.00850021/step, 11.3065 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45211500 1869.9293 10355.0124 6818.1305 75.3982 -68001.4576 -742.8393 0.0000 0.0000 22016.8207 -27609.0057 311.1789 -49625.8264 -27429.8102 309.3175 -140.3467 -134.3734 309421.6130 11.3735 11.4253 PRESSURE: 45212000 -307.576 -68.8437 101.977 -68.8437 -23.5809 136.348 101.977 136.348 -491.844 GPRESSURE: 45212000 -180.288 -239.23 -57.5111 0.733224 -224.6 150.999 63.3444 59.0813 -386.798 PRESSAVG: 45212000 8.96381 -8.89322 -20.4743 -8.89322 -26.7717 26.7925 -20.4743 26.7925 1.37035 GPRESSAVG: 45212000 7.73851 -8.7166 -20.6215 -7.75154 -26.8057 27.7682 -23.4052 24.9021 0.664847 TIMING: 45212000 CPU: 23292, 0.00842816/step Wall: 23292, 0.00842816/step, 11.2094 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45212000 1927.7405 10253.4761 6861.1739 89.1239 -67960.0081 -682.8139 0.0000 0.0000 21841.5835 -27669.7239 308.7021 -49511.3075 -27488.3965 308.5667 -274.3338 -263.8954 309873.2852 -5.4792 -6.1341 PRESSURE: 45212500 108.541 -198.422 285.475 -198.422 247.47 -191.951 285.475 -191.951 80.6207 GPRESSURE: 45212500 162.286 -137.215 172.871 -177.601 292.03 -161.106 52.7932 45.2602 58.375 PRESSAVG: 45212500 21.9251 -32.1838 -57.6367 -32.1838 -1.84415 24.7632 -57.6367 24.7632 -2.68038 GPRESSAVG: 45212500 21.9159 -30.6883 -58.164 -31.8347 -2.61859 24.5289 -57.5181 26.3959 -3.13459 TIMING: 45212500 CPU: 23296.2, 0.00846929/step Wall: 23296.2, 0.00846929/step, 11.263 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45212500 1860.6559 10286.3031 6805.3964 75.5200 -67827.4154 -573.4011 0.0000 0.0000 21901.9293 -27471.0118 309.5550 -49372.9411 -27298.0081 308.4851 145.5440 170.8971 311502.2364 5.8002 5.3876 LDB: ============= START OF LOAD BALANCING ============== 23299.9 LDB: ============== END OF LOAD BALANCING =============== 23299.9 LDB: =============== DONE WITH MIGRATION ================ 23299.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23300.2 LDB: Largest compute 1378 load 0.043191 is 14.4% of average load 0.300461 LDB: Average compute 0.010256 is 3.4% of average load 0.300461 LDB: TIME 23300.2 LOAD: AVG 0.300461 MAX 0.326876 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23300.2 LOAD: AVG 0.300461 MAX 0.326876 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23300.2 LOAD: AVG 0.300461 MAX 0.316864 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23300.2 LDB: =============== DONE WITH MIGRATION ================ 23300.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45213000 350.339 31.6276 179.042 31.6276 399.31 -22.1 179.042 -22.1 567.365 GPRESSURE: 45213000 234.268 4.68152 205.803 -45.6718 502.907 -48.03 256.004 -2.84034 601.511 PRESSAVG: 45213000 -36.4267 -22.9096 24.4772 -22.9096 13.0441 -33.591 24.4772 -33.591 13.8404 GPRESSAVG: 45213000 -35.3624 -23.2413 24.9692 -22.08 12.0654 -33.8578 25.522 -32.2846 12.4464 TIMING: 45213000 CPU: 23300.4, 0.00845868/step Wall: 23300.4, 0.00845868/step, 11.2477 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45213000 1842.9942 10420.9997 6820.1289 90.5959 -68028.3959 -433.9605 0.0000 0.0000 21934.7188 -27352.9190 310.0185 -49287.6378 -27172.8731 309.6084 439.0045 446.2285 310017.3916 -3.1807 -3.6169 PRESSURE: 45213500 -260.917 89.2544 -103.855 89.2544 227.536 244.701 -103.855 244.701 418.307 GPRESSURE: 45213500 -169.572 49.647 -201.591 67.5728 404.852 273.379 -57.1544 80.8276 219.489 PRESSAVG: 45213500 -9.64508 -45.1655 -57.3804 -45.1655 67.9967 -0.75766 -57.3804 -0.75766 -6.96507 GPRESSAVG: 45213500 -10.5915 -43.6786 -58.0575 -47.4085 66.9678 -0.188862 -57.9324 -0.0864706 -5.73439 TIMING: 45213500 CPU: 23304.7, 0.00842057/step Wall: 23304.7, 0.00842057/step, 11.1958 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45213500 1860.6598 10374.4034 6836.9787 82.7204 -67958.9202 -578.0312 0.0000 0.0000 21878.0153 -27504.1737 309.2170 -49382.1891 -27334.2310 309.6542 128.3086 151.5897 310940.7826 17.1288 16.8807 PRESSURE: 45214000 -560.278 151.847 135.482 151.847 -242.563 -119.939 135.482 -119.939 -357.389 GPRESSURE: 45214000 -442.291 146.238 37.9798 43.1953 -300.384 -67.8224 187.941 -7.30632 -367.181 PRESSAVG: 45214000 -72.4307 -25.3175 -102.034 -25.3175 64.0822 6.11844 -102.034 6.11844 -42.1092 GPRESSAVG: 45214000 -71.6521 -27.9196 -101.141 -26.8103 62.0634 4.15165 -102.27 5.5444 -41.696 TIMING: 45214000 CPU: 23308.9, 0.00842172/step Wall: 23308.9, 0.00842172/step, 11.1962 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45214000 1892.0320 10285.3856 6844.2674 90.7958 -67775.4465 -704.8279 0.0000 0.0000 21849.1534 -27518.6401 308.8091 -49367.7935 -27346.2399 309.1996 -386.7436 -369.9520 311864.7739 -16.8192 -17.0949 LDB: ============= START OF LOAD BALANCING ============== 23313.4 LDB: ============== END OF LOAD BALANCING =============== 23313.4 LDB: =============== DONE WITH MIGRATION ================ 23313.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23313.7 LDB: Largest compute 103 load 0.043628 is 14.5% of average load 0.300156 LDB: Average compute 0.010234 is 3.4% of average load 0.300156 LDB: TIME 23313.7 LOAD: AVG 0.300156 MAX 0.32382 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23313.7 LOAD: AVG 0.300156 MAX 0.32382 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23313.7 LOAD: AVG 0.300156 MAX 0.316617 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23313.7 LDB: =============== DONE WITH MIGRATION ================ 23313.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45214500 245.546 -185.317 -508.569 -185.317 258.989 226.92 -508.569 226.92 -44.6846 GPRESSURE: 45214500 101.795 -137.65 -182.345 -107.856 333.531 265.108 -287.34 343.095 68.6516 PRESSAVG: 45214500 -12.7371 -49.6427 -17.8865 -49.6427 67.0507 18.4184 -17.8865 18.4184 9.84384 GPRESSAVG: 45214500 -14.8621 -48.956 -17.7915 -47.1783 69.3778 18.1441 -19.5276 20.3736 10.1273 TIMING: 45214500 CPU: 23313.1, 0.00847682/step Wall: 23313.1, 0.00847682/step, 11.2683 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45214500 1902.9969 10469.0059 6790.1191 78.6503 -67908.5320 -582.6615 0.0000 0.0000 21992.5257 -27257.8956 310.8355 -49250.4213 -27095.3458 309.9381 153.2834 167.9928 310163.3639 21.3858 21.5477 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 -327.512 12.1974 219.332 12.1974 122.673 -253.263 219.332 -253.263 288.406 GPRESSURE: 45215000 -181.837 -115.285 317.622 76.824 26.47 -231.96 150.953 -54.0853 328.321 PRESSAVG: 45215000 -74.4398 -12.9872 -39.8748 -12.9872 54.9569 32.9939 -39.8748 32.9939 14.7138 GPRESSAVG: 45215000 -75.0334 -11.2747 -39.8417 -11.4877 55.4677 31.8664 -39.8301 31.9504 15.053 TIMING: 45215000 CPU: 23317.3, 0.00847667/step Wall: 23317.3, 0.00847667/step, 11.2669 hours remaining, 3874.980469 MB of memory 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 1931.5908 10168.9949 6800.0888 91.0338 -67786.0420 -419.1138 0.0000 0.0000 21836.1851 -27377.2623 308.6258 -49213.4474 -27206.0971 309.8176 27.8558 57.6515 311090.1916 -1.5897 -1.5043 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45215000 PRESSURE: 45215500 -272.514 589.574 53.6571 589.574 -87.4182 96.2058 53.6571 96.2058 -137.784 GPRESSURE: 45215500 -234.843 717.544 114.747 478.147 -157.376 -101.506 66.468 189.717 -25.254 PRESSAVG: 45215500 58.8401 7.94061 -12.8179 7.94061 21.1015 16.5856 -12.8179 16.5856 -51.5046 GPRESSAVG: 45215500 58.901 7.9198 -10.952 5.70732 18.8495 18.7182 -13.3483 17.0133 -51.0363 TIMING: 45215500 CPU: 23321.6, 0.00851012/step Wall: 23321.6, 0.00851012/step, 11.3102 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45215500 1891.1592 10260.6259 6874.8682 76.8019 -67672.9614 -815.9058 0.0000 0.0000 21993.8988 -27391.5131 310.8549 -49385.4119 -27217.5506 309.6451 -165.9055 -139.1575 310685.8460 9.4790 8.9047 LDB: ============= START OF LOAD BALANCING ============== 23327 LDB: ============== END OF LOAD BALANCING =============== 23327 LDB: =============== DONE WITH MIGRATION ================ 23327 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23327.3 LDB: Largest compute 3033 load 0.040190 is 13.4% of average load 0.299841 LDB: Average compute 0.010243 is 3.4% of average load 0.299841 LDB: TIME 23327.3 LOAD: AVG 0.299841 MAX 0.334106 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23327.3 LOAD: AVG 0.299841 MAX 0.334106 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23327.3 LOAD: AVG 0.299841 MAX 0.315981 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23327.3 LDB: =============== DONE WITH MIGRATION ================ 23327.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45216000 -262.656 130.501 -69.0875 130.501 225.193 0.0734514 -69.0875 0.0734514 -147.441 GPRESSURE: 45216000 -271.261 119.194 -29.5818 447.588 175.065 -28.5392 158.093 143.224 -46.6587 PRESSAVG: 45216000 2.51094 5.7392 -68.9718 5.7392 -54.317 56.7956 -68.9718 56.7956 21.1591 GPRESSAVG: 45216000 0.611497 4.57617 -67.4867 6.25726 -54.0674 58.7642 -70.9043 55.8122 20.1112 TIMING: 45216000 CPU: 23325.9, 0.00854524/step Wall: 23325.9, 0.00854524/step, 11.3557 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45216000 1824.3501 10392.7912 6840.5436 68.3918 -68100.5849 -429.2918 0.0000 0.0000 22020.9626 -27382.8374 311.2374 -49403.8001 -27210.8841 309.9661 -61.6347 -47.6182 310197.6981 -10.2157 -11.1149 PRESSURE: 45216500 -141.105 -214.761 177.361 -214.761 -112.653 54.4134 177.361 54.4134 -99.467 GPRESSURE: 45216500 -189.171 -108.418 -8.17686 -88.8761 -58.3692 172.025 112.305 172.048 -51.2378 PRESSAVG: 45216500 51.4558 -2.46326 23.7974 -2.46326 -57.1155 69.2721 23.7974 69.2721 -13.0268 GPRESSAVG: 45216500 51.2604 -1.72099 22.8599 -2.30829 -58.4259 68.3598 22.7256 68.4218 -12.3148 TIMING: 45216500 CPU: 23330.1, 0.00840502/step Wall: 23330.1, 0.00840502/step, 11.1682 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45216500 1926.3256 10380.9772 6834.8775 77.7625 -67479.8367 -738.2294 0.0000 0.0000 22043.5192 -26954.6041 311.5562 -48998.1234 -26784.1304 311.3734 -117.7414 -99.5926 310683.5237 -6.2288 -6.4934 PRESSURE: 45217000 440.323 -17.0786 35.1059 -17.0786 -174.793 666.188 35.1059 666.188 -183.863 GPRESSURE: 45217000 480.115 116.336 -45.5585 -47.2214 -177.834 489.189 -83.7936 433.552 -163.098 PRESSAVG: 45217000 -20.4898 30.9595 -35.384 30.9595 -5.10034 66.9319 -35.384 66.9319 -21.1281 GPRESSAVG: 45217000 -20.1659 31.7575 -34.5632 30.5019 -4.53998 66.5208 -35.7 67.276 -20.5257 TIMING: 45217000 CPU: 23334.3, 0.00838694/step Wall: 23334.3, 0.00838694/step, 11.143 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45217000 1815.5943 10330.5993 6815.4158 76.2942 -67360.0395 -717.6652 0.0000 0.0000 22200.3827 -26839.4184 313.7733 -49039.8011 -26672.7958 311.3498 27.2227 46.3943 311301.8080 -15.5727 -15.0772 PRESSURE: 45217500 46.4911 288.662 104.303 288.662 234.997 -38.4121 104.303 -38.4121 39.3194 GPRESSURE: 45217500 -2.27039 501.052 315.436 266.469 395.599 -84.5874 108.428 105.561 2.90423 PRESSAVG: 45217500 -5.45446 2.52465 26.9246 2.52465 1.41979 26.552 26.9246 26.552 -23.5381 GPRESSAVG: 45217500 -6.02165 0.572497 26.1963 1.93487 3.47442 28.9996 27.6234 25.2698 -22.1345 TIMING: 45217500 CPU: 23338.5, 0.00843767/step Wall: 23338.5, 0.00843767/step, 11.2092 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45217500 1861.9887 10415.9006 6845.3106 90.0749 -67773.3116 -539.4015 0.0000 0.0000 21869.5542 -27229.8842 309.0975 -49099.4384 -27072.4342 311.6148 106.9358 132.0775 311364.7071 -9.1909 -8.2273 LDB: ============= START OF LOAD BALANCING ============== 23340.5 LDB: ============== END OF LOAD BALANCING =============== 23340.5 LDB: =============== DONE WITH MIGRATION ================ 23340.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23340.8 LDB: Largest compute 3032 load 0.043113 is 14.4% of average load 0.299889 LDB: Average compute 0.010243 is 3.4% of average load 0.299889 LDB: TIME 23340.8 LOAD: AVG 0.299889 MAX 0.33134 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23340.8 LOAD: AVG 0.299889 MAX 0.33134 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23340.8 LOAD: AVG 0.299889 MAX 0.316281 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23340.8 LDB: =============== DONE WITH MIGRATION ================ 23340.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45218000 -639.235 -51.7713 -168.777 -51.7713 107.557 -237.204 -168.777 -237.204 345.798 GPRESSURE: 45218000 -565.862 -49.6537 -109.286 -195.096 12.5638 -290.886 -129.554 -274.853 434.296 PRESSAVG: 45218000 7.92655 -4.48193 4.53573 -4.48193 23.6223 15.3516 4.53573 15.3516 6.20102 GPRESSAVG: 45218000 7.33855 -4.83904 4.46626 -3.83708 23.44 14.4288 4.07518 15.942 5.60737 TIMING: 45218000 CPU: 23342.7, 0.00849529/step Wall: 23342.7, 0.00849529/step, 11.2846 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45218000 1850.8677 10503.0341 6802.4012 84.4279 -67702.0903 -507.2721 0.0000 0.0000 21867.3545 -27101.2769 309.0664 -48968.6314 -26935.9636 310.5552 -61.9601 -39.6675 313126.4115 12.5833 12.1286 PRESSURE: 45218500 540.558 348.367 -76.1939 348.367 319.707 155.672 -76.1939 155.672 61.9398 GPRESSURE: 45218500 534.56 244.271 -156.015 340.537 348.571 200.03 -102.582 157.233 -38.551 PRESSAVG: 45218500 7.46302 44.1207 -20.7216 44.1207 29.0336 -54.1687 -20.7216 -54.1687 8.11971 GPRESSAVG: 45218500 10.2182 44.1191 -19.1622 45.6834 29.4545 -52.2363 -22.6826 -54.6142 5.05491 TIMING: 45218500 CPU: 23347, 0.00857208/step Wall: 23347, 0.00857208/step, 11.3854 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45218500 1858.3713 10477.5050 6840.3461 94.1391 -68070.1939 -410.7289 0.0000 0.0000 22096.8322 -27113.7291 312.3097 -49210.5613 -26945.6632 310.1351 307.4017 281.5268 310890.8333 14.8721 14.9092 PRESSURE: 45219000 -495.32 502.253 119.814 502.253 -122.934 99.388 119.814 99.388 -504.986 GPRESSURE: 45219000 -416.727 508.571 124.727 308.13 -96.2811 64.4229 28.6106 54.8705 -472.347 PRESSAVG: 45219000 -86.0746 73.3901 1.01805 73.3901 50.9438 -84.8926 1.01805 -84.8926 8.86631 GPRESSAVG: 45219000 -85.4777 74.9658 -1.38102 73.3902 51.462 -85.6024 1.26501 -81.2308 9.00434 TIMING: 45219000 CPU: 23351.3, 0.0084574/step Wall: 23351.3, 0.0084574/step, 11.2319 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45219000 1890.1036 10354.4888 6836.1701 78.3530 -67757.5130 -584.5441 0.0000 0.0000 21734.1413 -27448.8002 307.1836 -49182.9415 -27272.8365 310.4309 -374.4132 -328.4516 311239.3564 -8.7548 -8.3371 LDB: ============= START OF LOAD BALANCING ============== 23354.1 LDB: ============== END OF LOAD BALANCING =============== 23354.1 LDB: =============== DONE WITH MIGRATION ================ 23354.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23354.4 LDB: Largest compute 98 load 0.039892 is 13.3% of average load 0.299878 LDB: Average compute 0.010241 is 3.4% of average load 0.299878 LDB: TIME 23354.4 LOAD: AVG 0.299878 MAX 0.322861 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23354.4 LOAD: AVG 0.299878 MAX 0.322861 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23354.4 LOAD: AVG 0.299878 MAX 0.316005 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23354.4 LDB: =============== DONE WITH MIGRATION ================ 23354.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45219500 873.166 413.794 69.7605 413.794 100.693 -305.543 69.7605 -305.543 290.086 GPRESSURE: 45219500 734.038 395.818 70.5375 314.188 202.268 -238.138 -47.3312 -169.036 399.452 PRESSAVG: 45219500 -28.6126 75.0516 27.3478 75.0516 -26.2199 -53.4868 27.3478 -53.4868 40.5131 GPRESSAVG: 45219500 -28.749 74.8821 26.1583 74.1371 -23.1768 -54.2116 28.4222 -54.6009 40.3878 TIMING: 45219500 CPU: 23355.5, 0.00850039/step Wall: 23355.5, 0.00850039/step, 11.2878 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45219500 1843.5377 10322.7767 6841.7936 89.2340 -68053.6871 -529.5073 0.0000 0.0000 21967.9840 -27517.8684 310.4886 -49485.8524 -27338.2412 308.9888 421.3149 445.2525 309702.0267 -4.7732 -3.8460 WRITING COORDINATES TO DCD FILE AT STEP 45220000 WRITING COORDINATES TO RESTART FILE AT STEP 45220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45220000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45220000 -484.299 -63.4927 322.14 -63.4927 -144.849 214.733 322.14 214.733 -496.59 GPRESSURE: 45220000 -358.538 -407.732 487.235 -177.461 -206.687 213.251 377.609 237.892 -541.39 PRESSAVG: 45220000 -21.9841 -105.754 33.4118 -105.754 34.8612 -33.8229 33.4118 -33.8229 -23.9459 GPRESSAVG: 45220000 -21.1005 -105.632 31.8533 -105.516 31.5113 -32.0408 34.4677 -34.3094 -24.8817 TIMING: 45220000 CPU: 23359.7, 0.00848477/step Wall: 23359.7, 0.00848477/step, 11.2659 hours remaining, 3874.980469 MB of memory 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 1879.1790 10336.5133 6846.5168 80.3323 -67633.0029 -724.7720 0.0000 0.0000 21891.4624 -27323.7711 309.4071 -49215.2335 -27154.3243 308.9693 -375.2458 -368.8715 310648.2056 -3.6896 -4.8236 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45220000 PRESSURE: 45220500 379.781 124.429 273.328 124.429 366.578 101.802 273.328 101.802 -122.59 GPRESSURE: 45220500 280.9 22.4223 158.458 134.883 384.149 88.9375 214.63 35.9939 25.0387 PRESSAVG: 45220500 1.74986 -11.4274 -51.3454 -11.4274 -15.2505 -33.1399 -51.3454 -33.1399 14.3821 GPRESSAVG: 45220500 1.66646 -9.85497 -51.2697 -13.1906 -14.9262 -34.7568 -51.8219 -32.5279 14.062 TIMING: 45220500 CPU: 23364, 0.00849187/step Wall: 23364, 0.00849187/step, 11.2741 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45220500 1902.9402 10238.7335 6843.6115 78.3462 -67717.4605 -729.9834 0.0000 0.0000 21872.0643 -27511.7483 309.1329 -49383.8125 -27334.9000 310.7055 207.9229 230.0292 310614.6493 0.2938 0.2674 LDB: ============= START OF LOAD BALANCING ============== 23367.6 LDB: ============== END OF LOAD BALANCING =============== 23367.6 LDB: =============== DONE WITH MIGRATION ================ 23367.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23368 LDB: Largest compute 3033 load 0.040265 is 13.4% of average load 0.300807 LDB: Average compute 0.010257 is 3.4% of average load 0.300807 LDB: TIME 23368 LOAD: AVG 0.300807 MAX 0.329037 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23368 LOAD: AVG 0.300807 MAX 0.329037 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23368 LOAD: AVG 0.300807 MAX 0.317179 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23368 LDB: =============== DONE WITH MIGRATION ================ 23368 Info: useSync: 1 useProxySync: 0 PRESSURE: 45221000 94.432 -190.251 -323.684 -190.251 49.8529 -107.512 -323.684 -107.512 -121.16 GPRESSURE: 45221000 111.244 -245.936 -127.604 -92.9162 69.3797 -10.8253 -386.399 135.103 -170.923 PRESSAVG: 45221000 -8.20811 -32.3747 -12.0103 -32.3747 20.3239 1.75093 -12.0103 1.75093 13.6346 GPRESSAVG: 45221000 -6.74306 -31.485 -12.5822 -34.4062 19.7284 -0.845417 -12.8156 1.60959 12.8619 TIMING: 45221000 CPU: 23368.2, 0.00846511/step Wall: 23368.2, 0.00846511/step, 11.2374 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45221000 1858.6407 10375.0904 6813.8614 85.7372 -68013.0124 -651.3623 0.0000 0.0000 21970.3629 -27560.6821 310.5223 -49531.0450 -27384.6585 308.6522 7.7083 3.2336 309314.9837 8.5835 8.6158 PRESSURE: 45221500 17.0815 427.308 -450.663 427.308 289.432 -282.44 -450.663 -282.44 -24.9109 GPRESSURE: 45221500 -95.0296 378.944 -381.848 164.109 414.46 -224.283 -340.734 -214.328 -53.7186 PRESSAVG: 45221500 -29.4173 0.316953 -5.58733 0.316953 47.1567 -12.5338 -5.58733 -12.5338 6.6798 GPRESSAVG: 45221500 -28.8785 0.655105 -6.8246 0.278061 47.9613 -11.6075 -3.39487 -13.6179 8.07157 TIMING: 45221500 CPU: 23372.5, 0.00846673/step Wall: 23372.5, 0.00846673/step, 11.2384 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45221500 1895.6454 10461.3718 6885.4934 97.0312 -67863.3339 -586.0174 0.0000 0.0000 21787.8887 -27321.9208 307.9432 -49109.8095 -27147.4922 309.7305 93.8677 88.5705 310372.6116 8.1397 9.0515 PRESSURE: 45222000 37.2509 -70.9271 173.917 -70.9271 -91.6731 367.871 173.917 367.871 -432.372 GPRESSURE: 45222000 110.452 -105.317 222.649 -218.47 -129.545 379.24 -46.3171 283.554 -440.045 PRESSAVG: 45222000 26.6378 21.371 0.151569 21.371 12.1197 -14.8526 0.151569 -14.8526 5.79428 GPRESSAVG: 45222000 25.6467 21.6194 1.25934 21.7326 9.76142 -15.0903 0.0576929 -15.3615 5.61168 TIMING: 45222000 CPU: 23376.7, 0.00844366/step Wall: 23376.7, 0.00844366/step, 11.2066 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45222000 1812.2938 10274.8453 6789.3520 86.6967 -67718.7586 -635.3438 0.0000 0.0000 21918.9829 -27471.9318 309.7961 -49390.9146 -27288.7578 310.0435 -162.2649 -153.0459 309808.6178 14.8506 13.6733 LDB: ============= START OF LOAD BALANCING ============== 23381.2 LDB: ============== END OF LOAD BALANCING =============== 23381.2 LDB: =============== DONE WITH MIGRATION ================ 23381.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23381.5 LDB: Largest compute 1136 load 0.040590 is 13.5% of average load 0.301094 LDB: Average compute 0.010270 is 3.4% of average load 0.301094 LDB: TIME 23381.5 LOAD: AVG 0.301094 MAX 0.321285 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23381.5 LOAD: AVG 0.301094 MAX 0.321285 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23381.5 LOAD: AVG 0.301094 MAX 0.317199 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23381.5 LDB: =============== DONE WITH MIGRATION ================ 23381.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45222500 307.974 -98.1867 -146.946 -98.1867 -434.203 220.638 -146.946 220.638 -68.6248 GPRESSURE: 45222500 269.994 -44.909 -168.919 -244.753 -193.905 128.58 33.1034 324.805 -216.638 PRESSAVG: 45222500 -0.370118 -21.1484 33.4411 -21.1484 14.87 -4.66411 33.4411 -4.66411 1.27375 GPRESSAVG: 45222500 0.208211 -19.6746 32.9658 -20.321 15.9796 -4.01779 33.7641 -5.40761 0.55222 TIMING: 45222500 CPU: 23380.9, 0.00850298/step Wall: 23380.9, 0.00850298/step, 11.2842 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45222500 1920.4880 10311.9350 6826.9159 88.7047 -67799.1355 -681.7223 0.0000 0.0000 22060.1746 -27272.6396 311.7916 -49332.8142 -27104.3426 309.6775 -64.9516 -46.8495 308797.2525 5.2579 5.5800 PRESSURE: 45223000 -709.753 60.7944 505.551 60.7944 204.044 -171.378 505.551 -171.378 -1293.5 GPRESSURE: 45223000 -624.406 6.787 373.92 -33.8789 44.7392 -80.8073 298.203 16.8417 -1179.04 PRESSAVG: 45223000 -26.3055 18.1858 31.1713 18.1858 19.6268 -22.4662 31.1713 -22.4662 -41.2579 GPRESSAVG: 45223000 -27.0568 17.01 32.0629 17.5655 18.546 -21.3924 29.4861 -24.2445 -41.7129 TIMING: 45223000 CPU: 23385.2, 0.00852548/step Wall: 23385.2, 0.00852548/step, 11.3128 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45223000 1893.5546 10342.0937 6816.2868 80.9729 -67542.4066 -794.6176 0.0000 0.0000 21851.6743 -27352.4420 308.8447 -49204.1162 -27173.7195 310.1310 -599.7354 -586.2366 312080.0449 -15.9789 -16.7412 PRESSURE: 45223500 -50.4856 -155.424 46.714 -155.424 38.8251 181.815 46.714 181.815 229.246 GPRESSURE: 45223500 44.4548 -283.028 -27.2859 -230.913 85.0175 204.993 76.3251 318.949 139.693 PRESSAVG: 45223500 -22.309 -69.4523 -15.0331 -69.4523 -13.2527 14.512 -15.0331 14.512 30.5066 GPRESSAVG: 45223500 -23.2489 -71.8375 -15.5645 -69.9655 -12.7729 15.1949 -15.4558 14.9768 29.6022 TIMING: 45223500 CPU: 23389.4, 0.00843695/step Wall: 23389.4, 0.00843695/step, 11.1942 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45223500 1928.9205 10463.5049 6838.5805 85.6218 -67839.1745 -560.4600 0.0000 0.0000 21961.7033 -27121.3036 310.3999 -49083.0069 -26948.3046 309.9573 72.5285 89.7219 311774.2843 -1.6850 -2.1399 LDB: ============= START OF LOAD BALANCING ============== 23394.8 LDB: ============== END OF LOAD BALANCING =============== 23394.8 LDB: =============== DONE WITH MIGRATION ================ 23394.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23395.1 LDB: Largest compute 2882 load 0.043618 is 14.5% of average load 0.300328 LDB: Average compute 0.010233 is 3.4% of average load 0.300328 LDB: TIME 23395.1 LOAD: AVG 0.300328 MAX 0.325018 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23395.1 LOAD: AVG 0.300328 MAX 0.325018 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23395.1 LOAD: AVG 0.300328 MAX 0.316656 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23395.1 LDB: =============== DONE WITH MIGRATION ================ 23395.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45224000 -300.321 87.4831 252.649 87.4831 264.252 -614.054 252.649 -614.054 -44.7856 GPRESSURE: 45224000 -272.381 127.912 63.034 60.9458 173.256 -422.811 125.453 -404.817 54.2213 PRESSAVG: 45224000 69.3336 -84.2315 30.7732 -84.2315 -70.0084 10.5328 30.7732 10.5328 16.973 GPRESSAVG: 45224000 70.5106 -82.0964 28.5065 -85.5403 -69.3575 9.79674 32.6621 12.0119 15.2732 TIMING: 45224000 CPU: 23393.6, 0.008478/step Wall: 23393.6, 0.008478/step, 11.2475 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45224000 1908.5716 10397.6272 6824.6502 73.7578 -67693.8657 -507.6745 0.0000 0.0000 21820.4598 -27176.4735 308.4036 -48996.9333 -27003.9316 310.4840 -26.9515 -14.9677 312174.1796 5.4327 5.4755 PRESSURE: 45224500 -386.261 -82.1184 229.663 -82.1184 357.005 -41.1137 229.663 -41.1137 35.1471 GPRESSURE: 45224500 -289.037 -120.323 110.037 20.9021 232.315 62.1598 441.709 31.68 88.8461 PRESSAVG: 45224500 -3.41743 -5.35915 49.3737 -5.35915 -28.2722 7.23308 49.3737 7.23308 10.5331 GPRESSAVG: 45224500 -2.14558 -4.45193 51.0588 -2.94794 -26.9537 6.98944 48.0545 5.48763 12.4326 TIMING: 45224500 CPU: 23397.9, 0.00852671/step Wall: 23397.9, 0.00852671/step, 11.3109 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45224500 1838.7691 10277.2116 6817.0467 80.9573 -67620.6525 -631.8495 0.0000 0.0000 21934.7114 -27303.8059 310.0184 -49238.5173 -27129.7482 309.9354 1.9634 10.7079 311460.8499 -7.0522 -5.5556 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 -79.9389 235.481 -394.78 235.481 101.183 135.365 -394.78 135.365 75.2737 GPRESSURE: 45225000 -32.3617 169.363 -313.983 298.338 226.067 190.661 -297.371 144.911 -101.004 PRESSAVG: 45225000 -22.4921 -45.8109 -6.72575 -45.8109 -11.2524 11.4421 -6.72575 11.4421 12.422 GPRESSAVG: 45225000 -20.815 -46.2023 -8.1075 -46.0658 -11.9362 11.9849 -6.9354 12.9104 11.3065 TIMING: 45225000 CPU: 23402.2, 0.00855222/step Wall: 23402.2, 0.00855222/step, 11.3436 hours remaining, 3874.980469 MB of memory 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 1855.4551 10316.1747 6867.6471 87.5866 -67839.3038 -559.8923 0.0000 0.0000 22070.9718 -27201.3608 311.9442 -49272.3326 -27022.0117 310.0510 32.1727 30.9007 311253.8611 -7.1075 -7.1482 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45225000 PRESSURE: 45225500 -227.08 50.9821 75.6307 50.9821 696.339 407.314 75.6307 407.314 31.7923 GPRESSURE: 45225500 -239.732 -80.396 60.6304 -15.6951 657.318 459.02 76.9414 259.087 130.549 PRESSAVG: 45225500 -24.7839 -17.5306 10.3337 -17.5306 21.4102 1.96817 10.3337 1.96817 -3.75783 GPRESSAVG: 45225500 -24.4383 -18.5601 9.00892 -19.3357 18.8966 1.99885 8.58227 0.882263 -2.99343 TIMING: 45225500 CPU: 23406.4, 0.00850454/step Wall: 23406.4, 0.00850454/step, 11.2791 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45225500 1955.8021 10246.2004 6883.2376 78.1616 -67937.2897 -369.0008 0.0000 0.0000 21919.2266 -27223.6622 309.7995 -49142.8888 -27054.5411 310.5061 167.0172 182.7117 311815.1145 -2.3772 -2.8450 LDB: ============= START OF LOAD BALANCING ============== 23408.4 LDB: ============== END OF LOAD BALANCING =============== 23408.4 LDB: =============== DONE WITH MIGRATION ================ 23408.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23408.8 LDB: Largest compute 145 load 0.040801 is 13.6% of average load 0.299944 LDB: Average compute 0.010226 is 3.4% of average load 0.299944 LDB: TIME 23408.8 LOAD: AVG 0.299944 MAX 0.322341 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23408.8 LOAD: AVG 0.299944 MAX 0.322341 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23408.8 LOAD: AVG 0.299944 MAX 0.31619 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23408.8 LDB: =============== DONE WITH MIGRATION ================ 23408.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45226000 -178.439 -28.9252 -328.019 -28.9252 822.97 -112.522 -328.019 -112.522 639.244 GPRESSURE: 45226000 -148.827 -131.44 -372.059 185.897 775.297 -131.538 -209.83 -195.443 686.63 PRESSAVG: 45226000 0.729971 -17.592 5.5724 -17.592 -15.1102 16.0788 5.5724 16.0788 -14.8804 GPRESSAVG: 45226000 0.893172 -17.8834 6.75103 -17.6404 -15.2895 16.951 6.10528 15.5429 -13.7667 TIMING: 45226000 CPU: 23410.7, 0.00849362/step Wall: 23410.7, 0.00849362/step, 11.2635 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45226000 1872.2001 10212.4909 6842.1542 84.5650 -67899.3263 -412.8850 0.0000 0.0000 21858.9384 -27441.8627 308.9474 -49300.8011 -27272.9743 309.7420 427.9249 437.6999 310695.1839 -9.7535 -9.3877 PRESSURE: 45226500 -713.318 -41.1019 202.748 -41.1019 -133.126 149.227 202.748 149.227 255.74 GPRESSURE: 45226500 -582.177 -23.2935 294.72 60.7226 -6.89415 185.358 201.318 127.859 116.14 PRESSAVG: 45226500 -43.6962 -28.8993 44.6107 -28.8993 13.6783 63.4955 44.6107 63.4955 23.2171 GPRESSAVG: 45226500 -43.2586 -31.8092 45.4864 -28.3434 13.7025 62.6246 44.2092 63.7233 23.5951 TIMING: 45226500 CPU: 23415, 0.0085299/step Wall: 23415, 0.00852989/step, 11.3104 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45226500 1844.6102 10240.3519 6828.1369 91.4587 -67948.7933 -539.0185 0.0000 0.0000 22037.0061 -27446.2480 311.4642 -49483.2541 -27265.8644 309.4195 -196.9013 -157.6438 310231.1208 -2.2669 -1.9870 PRESSURE: 45227000 370.303 410.583 -4.78271 410.583 419.577 -232.316 -4.78271 -232.316 137.125 GPRESSURE: 45227000 323.781 312.681 -91.4713 429.982 429.552 73.4704 -154.176 5.59195 251.555 PRESSAVG: 45227000 -1.61267 -43.7641 14.135 -43.7641 -14.7797 34.4441 14.135 34.4441 0.782687 GPRESSAVG: 45227000 -1.50985 -41.9557 12.469 -44.3756 -16.1559 35.7175 11.7448 37.2789 -0.944945 TIMING: 45227000 CPU: 23419.2, 0.00854352/step Wall: 23419.2, 0.00854353/step, 11.3273 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45227000 1835.3005 10405.5660 6867.9821 84.3478 -67991.3383 -440.7756 0.0000 0.0000 22051.8582 -27187.0593 311.6741 -49238.9175 -27013.4447 310.0470 309.0016 334.9626 310609.6985 -5.2032 -6.2036 LDB: ============= START OF LOAD BALANCING ============== 23422 LDB: ============== END OF LOAD BALANCING =============== 23422 LDB: =============== DONE WITH MIGRATION ================ 23422 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23422.4 LDB: Largest compute 145 load 0.044065 is 14.7% of average load 0.299588 LDB: Average compute 0.010244 is 3.4% of average load 0.299588 LDB: TIME 23422.4 LOAD: AVG 0.299588 MAX 0.321699 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23422.4 LOAD: AVG 0.299588 MAX 0.321699 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23422.4 LOAD: AVG 0.299588 MAX 0.315849 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23422.4 LDB: =============== DONE WITH MIGRATION ================ 23422.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45227500 -468.966 262.084 -275.181 262.084 -296.218 459.12 -275.181 459.12 -650.674 GPRESSURE: 45227500 -545.023 151.304 -319.199 166.991 -308.574 389.002 -249.171 354.297 -525.821 PRESSAVG: 45227500 -29.6498 -14.6359 15.002 -14.6359 -19.188 68.6746 15.002 68.6746 -2.66136 GPRESSAVG: 45227500 -29.3638 -12.6466 16.4842 -14.7907 -19.4781 66.669 14.0605 66.8667 -3.41235 TIMING: 45227500 CPU: 23423.5, 0.00848434/step Wall: 23423.5, 0.00848434/step, 11.2476 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45227500 1862.6825 10379.5119 6840.8931 81.4894 -67747.2684 -582.2070 0.0000 0.0000 21938.3637 -27226.5347 310.0700 -49164.8985 -27050.3621 310.3482 -471.9524 -459.8062 311774.5347 -17.1664 -17.4181 PRESSURE: 45228000 -442.617 -229.824 -91.5371 -229.824 -178.842 19.7953 -91.5371 19.7953 437.577 GPRESSURE: 45228000 -393.25 -75.3966 -30.0261 -119.882 -173.069 -0.334174 -151.735 -95.0506 415.19 PRESSAVG: 45228000 59.0369 -39.546 38.8278 -39.546 -3.60694 -23.5949 38.8278 -23.5949 -17.3351 GPRESSAVG: 45228000 58.676 -38.3949 38.9508 -41.0298 -3.20535 -24.1397 38.3189 -24.9033 -17.1154 TIMING: 45228000 CPU: 23427.7, 0.00845823/step Wall: 23427.7, 0.00845823/step, 11.2118 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45228000 1849.0438 10364.0975 6880.4281 70.1923 -67771.6625 -580.3261 0.0000 0.0000 21891.4233 -27296.8036 309.4065 -49188.2269 -27121.1908 311.2551 -61.2938 -50.3763 311825.0856 12.6983 12.7851 PRESSURE: 45228500 431.476 -228.98 -154.937 -228.98 467.528 -81.5245 -154.937 -81.5245 -210.04 GPRESSURE: 45228500 494.098 -99.1117 -232.7 -407.948 401.923 -345.284 -377.614 118.175 -169.077 PRESSAVG: 45228500 75.7219 -17.6078 10.2091 -17.6078 -4.54695 -87.1774 10.2091 -87.1774 -17.8 GPRESSAVG: 45228500 75.5258 -18.9239 9.76291 -15.2225 -5.61993 -87.9249 12.1202 -87.311 -18.5986 TIMING: 45228500 CPU: 23431.9, 0.00844743/step Wall: 23431.9, 0.00844743/step, 11.1964 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45228500 1795.1767 10293.5282 6882.7742 82.3481 -68110.0909 -401.2409 0.0000 0.0000 21938.3926 -27519.1119 310.0704 -49457.5045 -27345.2516 309.7873 229.6543 242.3145 312319.4388 17.7917 17.1024 LDB: ============= START OF LOAD BALANCING ============== 23435.6 LDB: ============== END OF LOAD BALANCING =============== 23435.6 LDB: =============== DONE WITH MIGRATION ================ 23435.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23435.9 LDB: Largest compute 103 load 0.043599 is 14.5% of average load 0.299892 LDB: Average compute 0.010250 is 3.4% of average load 0.299892 LDB: TIME 23435.9 LOAD: AVG 0.299892 MAX 0.321787 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23435.9 LOAD: AVG 0.299892 MAX 0.321787 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23435.9 LOAD: AVG 0.299892 MAX 0.316121 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23435.9 LDB: =============== DONE WITH MIGRATION ================ 23435.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45229000 458.396 288.781 -129.557 288.781 386.838 32.7696 -129.557 32.7696 272.07 GPRESSURE: 45229000 363.525 301.803 -21.0257 214.237 372.083 143.532 -354.666 169.669 514.955 PRESSAVG: 45229000 11.0421 -7.27286 -13.2481 -7.27286 -8.07857 -92.1099 -13.2481 -92.1099 -18.7765 GPRESSAVG: 45229000 10.5346 -7.54846 -13.1101 -6.39748 -8.00159 -91.929 -12.796 -93.5458 -19.3539 TIMING: 45229000 CPU: 23436.2, 0.00848633/step Wall: 23436.2, 0.00848633/step, 11.2467 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45229000 1895.7491 10203.9693 6847.7167 79.5429 -67923.2894 -648.2781 0.0000 0.0000 21903.0370 -27641.5525 309.5707 -49544.5895 -27474.7820 308.9059 372.4348 416.8541 310938.3524 -5.2710 -5.6070 PRESSURE: 45229500 -318.311 -82.511 -503.491 -82.511 315.576 -103.991 -503.491 -103.991 -295.11 GPRESSURE: 45229500 -197.022 -94.6927 -377.285 43.5696 177.012 -106.754 -611.108 -158.371 -227.452 PRESSAVG: 45229500 18.7014 15.777 9.36825 15.777 14.3082 -20.9839 9.36825 -20.9839 11.9306 GPRESSAVG: 45229500 18.33 13.5637 8.9708 16.0701 14.3251 -23.1541 9.17233 -19.0496 10.3026 TIMING: 45229500 CPU: 23440.4, 0.00843927/step Wall: 23440.4, 0.00843927/step, 11.1832 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45229500 1868.4016 10308.9835 6856.0508 86.5235 -67760.4246 -744.1310 0.0000 0.0000 21999.6108 -27384.9854 310.9356 -49384.5963 -27216.3116 308.9733 -99.2818 -82.4873 310450.6332 14.9800 14.3192 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 105.614 -41.2557 -286.942 -41.2557 -242.228 -108.088 -286.942 -108.088 33.3673 GPRESSURE: 45230000 160.752 -65.9565 -276.239 5.79868 -198.642 -58.1636 -133.415 -31.9747 -20.1208 PRESSAVG: 45230000 20.3037 -35.0116 -51.4105 -35.0116 -79.4143 42.9224 -51.4105 42.9224 -14.1237 GPRESSAVG: 45230000 20.9687 -33.6281 -51.0426 -34.5662 -79.6625 42.7311 -50.2863 43.5641 -14.7562 TIMING: 45230000 CPU: 23444.6, 0.0085288/step Wall: 23444.6, 0.0085288/step, 11.3007 hours remaining, 3874.980469 MB of memory 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 1828.0598 10439.8120 6826.4202 82.7970 -67952.9781 -504.7171 0.0000 0.0000 22150.0886 -27130.5176 313.0624 -49280.6062 -26951.1195 310.1130 -34.4158 -19.3368 311420.1463 -24.4114 -24.4833 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45230000 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 ============== 23449.5 LDB: Largest compute 2970 load 0.040209 is 13.5% of average load 0.298805 LDB: Average compute 0.010189 is 3.4% of average load 0.298805 LDB: TIME 23449.5 LOAD: AVG 0.298805 MAX 0.326965 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23449.5 LOAD: AVG 0.298805 MAX 0.326965 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23449.5 LOAD: AVG 0.298805 MAX 0.3148 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23449.5 LDB: =============== DONE WITH MIGRATION ================ 23449.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45230500 903.707 -72.8481 106.201 -72.8481 511.993 61.3568 106.201 61.3568 -131.714 GPRESSURE: 45230500 756.909 67.6965 122.873 -111.121 543.792 90.4625 42.867 -1.75541 -58.1267 PRESSAVG: 45230500 4.84979 -36.7277 -2.4255 -36.7277 -8.50001 -48.2098 -2.4255 -48.2098 2.1526 GPRESSAVG: 45230500 3.31219 -34.502 -4.06231 -38.7488 -8.85929 -48.2973 -2.28433 -47.7065 2.94637 TIMING: 45230500 CPU: 23448.9, 0.00855375/step Wall: 23448.9, 0.00855375/step, 11.3325 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45230500 1846.3588 10323.7155 6875.2908 83.5609 -67947.9254 -422.6173 0.0000 0.0000 21885.5371 -27356.0795 309.3234 -49241.6166 -27187.9178 309.7079 427.9953 414.1914 311408.1368 -0.4992 -0.8669 PRESSURE: 45231000 43.01 18.7287 133.738 18.7287 168.656 -30.8052 133.738 -30.8052 -316.396 GPRESSURE: 45231000 -28.9887 125.327 48.6726 -105.101 211.825 159.326 -38.6198 -154.194 -207.122 PRESSAVG: 45231000 -59.0088 -46.531 -0.163448 -46.531 57.5557 -78.5918 -0.163448 -78.5918 -3.59442 GPRESSAVG: 45231000 -58.5031 -47.3748 -1.22641 -45.0937 57.8285 -77.2744 1.45078 -77.8443 -3.4488 TIMING: 45231000 CPU: 23453.2, 0.00846022/step Wall: 23453.2, 0.00846022/step, 11.2074 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45231000 1802.8343 10340.8015 6867.3108 77.3988 -67761.1978 -584.4807 0.0000 0.0000 21813.2691 -27444.0641 308.3019 -49257.3331 -27266.7616 308.8846 -34.9101 -8.0953 311391.8139 -1.6825 -1.3745 PRESSURE: 45231500 -146.916 -12.303 -78.5964 -12.303 116.464 -454.959 -78.5964 -454.959 126.601 GPRESSURE: 45231500 -37.9439 -55.6012 -122.188 50.7172 202.782 -509.521 -131.794 -292.469 -53.7783 PRESSAVG: 45231500 28.2608 -21.8099 -6.63457 -21.8099 -29.4884 -70.9277 -6.63457 -70.9277 -25.4881 GPRESSAVG: 45231500 28.3508 -19.9152 -7.09185 -22.1511 -28.617 -71.7991 -9.23859 -69.0112 -25.5579 TIMING: 45231500 CPU: 23457.4, 0.0084351/step Wall: 23457.4, 0.0084351/step, 11.173 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45231500 1927.8823 10371.3846 6910.0017 88.4373 -67792.8292 -695.4166 0.0000 0.0000 22001.8652 -27188.6747 310.9675 -49190.5399 -27025.4845 309.0254 32.0496 37.0198 310999.0318 -8.9053 -8.6080 LDB: ============= START OF LOAD BALANCING ============== 23462.7 LDB: ============== END OF LOAD BALANCING =============== 23462.7 LDB: =============== DONE WITH MIGRATION ================ 23462.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23463.1 LDB: Largest compute 1114 load 0.040741 is 13.5% of average load 0.301170 LDB: Average compute 0.010283 is 3.4% of average load 0.301170 LDB: TIME 23463.1 LOAD: AVG 0.30117 MAX 0.323345 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23463.1 LOAD: AVG 0.30117 MAX 0.323345 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23463.1 LOAD: AVG 0.30117 MAX 0.317384 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23463.1 LDB: =============== DONE WITH MIGRATION ================ 23463.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45232000 454.217 -39.435 432.617 -39.435 -245.02 -169.134 432.617 -169.134 -510.386 GPRESSURE: 45232000 476.855 98.0548 317.446 -138.009 -142.964 -289.931 350.145 62.6562 -618.147 PRESSAVG: 45232000 61.5122 -12.1685 62.0529 -12.1685 14.9828 33.9766 62.0529 33.9766 -19.3438 GPRESSAVG: 45232000 63.3348 -13.6875 61.9526 -13.6343 14.5813 36.9034 63.267 34.0523 -18.9931 TIMING: 45232000 CPU: 23461.6, 0.00851417/step Wall: 23461.6, 0.00851417/step, 11.2765 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45232000 1904.1889 10320.8460 6921.5474 92.2382 -67775.2283 -684.9145 0.0000 0.0000 21945.0675 -27276.2548 310.1647 -49221.3224 -27098.5569 310.7526 -100.3966 -94.7522 310371.7117 19.0504 19.6410 PRESSURE: 45232500 -60.7497 -245.16 -107.469 -245.16 -412.8 47.9959 -107.469 47.9959 -308.808 GPRESSURE: 45232500 65.6216 -315.221 -117.135 -37.9242 -444.598 -9.31957 -27.3943 -137.02 -402.437 PRESSAVG: 45232500 -2.32449 -89.9782 57.7417 -89.9782 81.5335 -26.4644 57.7417 -26.4644 -13.9771 GPRESSAVG: 45232500 -0.860732 -91.2321 57.4739 -87.7883 83.6063 -26.7005 58.4368 -28.4663 -14.2284 TIMING: 45232500 CPU: 23465.9, 0.0084456/step Wall: 23465.9, 0.0084456/step, 11.1846 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45232500 1825.3534 10320.3077 6888.8189 80.8864 -67814.6557 -723.5911 0.0000 0.0000 22001.3487 -27421.5317 310.9602 -49422.8804 -27251.5659 309.9484 -260.7860 -260.4714 309601.0625 21.7440 22.8391 PRESSURE: 45233000 -711.077 -203.378 259.202 -203.378 -398.04 368.422 259.202 368.422 -50.7351 GPRESSURE: 45233000 -737.436 -395.503 501.046 10.9842 -523.437 376.07 65.1879 274.451 98.1851 PRESSAVG: 45233000 -69.662 -101.432 59.4136 -101.432 35.0118 19.1563 59.4136 19.1563 19.9091 GPRESSAVG: 45233000 -69.287 -101.633 59.7147 -102.093 32.5978 17.3947 60.2262 19.6312 21.3415 TIMING: 45233000 CPU: 23470.1, 0.00847641/step Wall: 23470.1, 0.00847641/step, 11.2242 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45233000 1839.5229 10228.6399 6907.4158 77.5362 -67703.7727 -683.3183 0.0000 0.0000 21646.2753 -27687.7010 305.9417 -49333.9762 -27521.6978 309.4230 -386.6175 -387.5625 311122.0769 -4.9137 -5.1159 PRESSURE: 45233500 -38.3967 -275.288 -22.6491 -275.288 143.379 -173.349 -22.6491 -173.349 -148.615 GPRESSURE: 45233500 -132.804 -6.43604 181.797 -265.299 117.388 -88.4157 15.0952 -212.808 -2.35378 PRESSAVG: 45233500 -15.5097 -25.742 37.5675 -25.742 82.7436 15.1503 37.5675 15.1503 1.60909 GPRESSAVG: 45233500 -15.0992 -24.3735 38.4562 -26.411 82.7549 16.2679 37.9695 14.9748 0.889388 TIMING: 45233500 CPU: 23474.3, 0.0084798/step Wall: 23474.3, 0.0084798/step, 11.2275 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45233500 1868.7636 10315.9052 6902.2283 96.4300 -67832.2665 -633.2650 0.0000 0.0000 21940.0035 -27342.2009 310.0932 -49282.2044 -27174.5639 308.6006 -14.5443 -5.9230 310175.9508 22.9477 22.8484 LDB: ============= START OF LOAD BALANCING ============== 23476.3 LDB: ============== END OF LOAD BALANCING =============== 23476.3 LDB: =============== DONE WITH MIGRATION ================ 23476.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23476.6 LDB: Largest compute 103 load 0.041484 is 13.8% of average load 0.300184 LDB: Average compute 0.010256 is 3.4% of average load 0.300184 LDB: TIME 23476.6 LOAD: AVG 0.300184 MAX 0.32788 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23476.6 LOAD: AVG 0.300184 MAX 0.32788 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23476.7 LOAD: AVG 0.300184 MAX 0.316542 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23476.7 LDB: =============== DONE WITH MIGRATION ================ 23476.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45234000 369.564 -251.043 -310.613 -251.043 301.877 275.352 -310.613 275.352 -110.393 GPRESSURE: 45234000 336.548 -149.986 -418.633 -160.807 211.907 224.113 -344.482 303.534 91.1013 PRESSAVG: 45234000 -43.7481 -20.1217 7.76554 -20.1217 58.7846 21.59 7.76554 21.59 -5.95419 GPRESSAVG: 45234000 -45.9301 -19.107 7.04125 -22.153 59.3989 20.284 5.96348 22.7759 -6.59586 TIMING: 45234000 CPU: 23478.6, 0.00860052/step Wall: 23478.6, 0.00860052/step, 11.3861 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45234000 1895.3649 10403.5747 6868.6463 82.6819 -67904.6030 -537.1821 0.0000 0.0000 22028.3476 -27163.1697 311.3418 -49191.5173 -26987.9407 310.3375 187.0161 213.1854 310278.0691 3.0274 2.2910 PRESSURE: 45234500 -179.842 -92.4565 239.074 -92.4565 -147.217 138.846 239.074 138.846 613.54 GPRESSURE: 45234500 18.6975 -201.129 223.332 39.9834 -99.9363 -126.428 -42.2232 278.138 484.563 PRESSAVG: 45234500 -4.69689 -73.1889 -36.527 -73.1889 27.116 66.3235 -36.527 66.3235 -4.29387 GPRESSAVG: 45234500 -4.5943 -73.102 -37.5525 -73.3122 25.3983 66.0166 -35.935 68.8309 -3.85459 TIMING: 45234500 CPU: 23483, 0.00869406/step Wall: 23483, 0.00869406/step, 11.5088 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45234500 1868.0536 10363.9360 6936.4970 97.1683 -67886.7994 -578.0472 0.0000 0.0000 22167.6095 -27031.5822 313.3101 -49199.1917 -26850.0912 312.5085 95.4936 134.4413 309636.0868 6.0417 5.6498 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 -550.166 29.5482 334.074 29.5482 100.499 532.068 334.074 532.068 616.206 GPRESSURE: 45235000 -507.113 -9.61384 230.871 -13.0348 33.9524 564.721 451.632 554.878 755.684 PRESSAVG: 45235000 -24.862 -24.8232 48.3246 -24.8232 10.4296 -7.80577 48.3246 -7.80577 -17.6948 GPRESSAVG: 45235000 -24.5644 -26.6526 49.1829 -23.5412 10.1217 -6.77716 48.0278 -10.1563 -18.1783 TIMING: 45235000 CPU: 23487.4, 0.00875729/step Wall: 23487.4, 0.00875729/step, 11.5912 hours remaining, 3874.980469 MB of memory 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 1881.4945 10481.4093 6890.2354 80.8974 -67776.7062 -654.4709 0.0000 0.0000 22005.0427 -27092.0978 311.0124 -49097.1405 -26918.4442 312.5185 55.5130 94.1744 310941.8452 -10.7091 -10.8737 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45235000 LDB: ============= START OF LOAD BALANCING ============== 23490.2 LDB: ============== END OF LOAD BALANCING =============== 23490.2 LDB: =============== DONE WITH MIGRATION ================ 23490.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23490.5 LDB: Largest compute 1136 load 0.040904 is 13.6% of average load 0.301030 LDB: Average compute 0.010276 is 3.4% of average load 0.301030 LDB: TIME 23490.5 LOAD: AVG 0.30103 MAX 0.325984 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23490.5 LOAD: AVG 0.30103 MAX 0.325984 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23490.5 LOAD: AVG 0.30103 MAX 0.317529 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23490.5 LDB: =============== DONE WITH MIGRATION ================ 23490.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45235500 124.061 -123.652 223.18 -123.652 386.162 41.9896 223.18 41.9896 172.612 GPRESSURE: 45235500 147.371 -18.8443 184.249 -19.2903 389.813 143.625 160.729 -118.017 297.83 PRESSAVG: 45235500 38.4521 -105.846 -10.2056 -105.846 -17.3412 29.2938 -10.2056 29.2938 -9.04773 GPRESSAVG: 45235500 38.1688 -104.77 -7.52486 -107.465 -16.6097 26.0258 -10.0463 29.7507 -8.49108 TIMING: 45235500 CPU: 23491.6, 0.00853716/step Wall: 23491.6, 0.00853716/step, 11.2987 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45235500 1831.1312 10314.2408 6843.4572 84.7751 -67967.9107 -475.0755 0.0000 0.0000 21940.3785 -27429.0034 310.0985 -49369.3819 -27255.3512 310.3693 227.6118 278.3383 309761.0094 4.0210 4.3560 PRESSURE: 45236000 -460.393 11.2429 289.617 11.2429 449.443 486.203 289.617 486.203 -319.385 GPRESSURE: 45236000 -419.127 137.75 228.321 -31.807 310.358 676.5 317.788 398.027 -169.459 PRESSAVG: 45236000 -5.08024 -15.3452 31.1767 -15.3452 -41.5818 83.249 31.1767 83.249 -9.88726 GPRESSAVG: 45236000 -7.67287 -16.5749 31.3885 -12.3608 -42.6076 86.0656 31.3135 85.2946 -10.7711 TIMING: 45236000 CPU: 23495.9, 0.00850443/step Wall: 23495.9, 0.00850444/step, 11.2542 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45236000 1873.9015 10413.3563 6863.4819 90.0979 -67831.5891 -712.3950 0.0000 0.0000 22058.1577 -27244.9888 311.7631 -49303.1465 -27072.2273 309.8590 -110.1116 -92.7426 310695.0885 -18.8498 -20.3505 PRESSURE: 45236500 102.448 -122.173 -156.753 -122.173 282.181 209.705 -156.753 209.705 -0.218949 GPRESSURE: 45236500 269.248 -123.514 -123.706 -194.154 376.969 263.771 -51.2379 243.465 -186.239 PRESSAVG: 45236500 -47.0721 -49.5005 40.0194 -49.5005 50.6391 57.3574 40.0194 57.3574 -8.43913 GPRESSAVG: 45236500 -45.679 -50.9981 38.8129 -50.6689 51.0666 56.9243 41.38 57.9746 -9.00137 TIMING: 45236500 CPU: 23500.1, 0.00844867/step Wall: 23500.1, 0.00844867/step, 11.1792 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45236500 1884.3211 10471.1600 6871.1098 84.9435 -67988.7418 -563.8185 0.0000 0.0000 21989.1946 -27251.8313 310.7884 -49241.0258 -27081.0646 310.7178 128.1366 153.3261 310248.3423 -1.6241 -1.2046 LDB: ============= START OF LOAD BALANCING ============== 23503.7 LDB: ============== END OF LOAD BALANCING =============== 23503.7 LDB: =============== DONE WITH MIGRATION ================ 23503.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23504.1 LDB: Largest compute 145 load 0.042832 is 14.2% of average load 0.300784 LDB: Average compute 0.010251 is 3.4% of average load 0.300784 LDB: TIME 23504.1 LOAD: AVG 0.300784 MAX 0.325799 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23504.1 LOAD: AVG 0.300784 MAX 0.325799 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23504.1 LOAD: AVG 0.300784 MAX 0.316957 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23504.1 LDB: =============== DONE WITH MIGRATION ================ 23504.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45237000 -113.249 22.3608 370.202 22.3608 188.906 -14.7509 370.202 -14.7509 370.638 GPRESSURE: 45237000 220.92 41.985 323.837 -27.2825 170.248 -57.1089 196.071 4.0781 241.608 PRESSAVG: 45237000 -19.7016 -20.2957 33.5951 -20.2957 -20.7772 29.0129 33.5951 29.0129 -17.9078 GPRESSAVG: 45237000 -20.215 -20.1792 34.3343 -19.6424 -20.5245 30.6358 33.7734 29.8735 -15.8621 TIMING: 45237000 CPU: 23504.3, 0.00844618/step Wall: 23504.3, 0.00844618/step, 11.1748 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45237000 1827.1362 10264.8999 6935.2005 95.8780 -67698.1960 -738.8768 0.0000 0.0000 21929.6437 -27384.3145 309.9467 -49313.9582 -27201.4148 310.4308 148.7649 210.9253 310602.6773 -19.4622 -18.8672 PRESSURE: 45237500 -99.996 127.411 -204.198 127.411 -373.108 541.738 -204.198 541.738 634.476 GPRESSURE: 45237500 18.2416 101.447 -74.7998 103.345 -425.495 377.835 -132.336 468.825 592.63 PRESSAVG: 45237500 6.88826 -45.5985 43.933 -45.5985 -21.7315 57.8626 43.933 57.8626 34.8509 GPRESSAVG: 45237500 6.48084 -48.5987 42.0408 -45.3272 -21.2679 56.7758 42.5077 59.5271 34.8697 TIMING: 45237500 CPU: 23508.6, 0.00850448/step Wall: 23508.6, 0.00850448/step, 11.2507 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45237500 1806.6123 10351.9553 6858.8317 87.3273 -67774.6511 -773.9162 0.0000 0.0000 22035.1711 -27408.6697 311.4382 -49443.8408 -27230.4806 309.8130 53.7905 61.7922 309181.7055 6.6692 6.6942 PRESSURE: 45238000 174.114 -345.164 -74.098 -345.164 -128.065 69.1575 -74.098 69.1575 188.546 GPRESSURE: 45238000 323.813 -395.497 -111.429 -532.522 -170.467 117.416 -105.761 119.711 211.107 PRESSAVG: 45238000 63.0891 -69.9465 -20.5105 -69.9465 -38.7308 -21.319 -20.5105 -21.319 13.7266 GPRESSAVG: 45238000 65.2495 -69.5586 -23.1664 -68.4471 -40.0478 -20.5061 -20.6217 -20.4279 14.0147 TIMING: 45238000 CPU: 23512.8, 0.00845422/step Wall: 23512.8, 0.00845422/step, 11.1831 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45238000 1858.7620 10471.9394 6873.3620 75.1117 -67874.2242 -518.2856 0.0000 0.0000 21764.6914 -27348.6434 307.6154 -49113.3348 -27174.5523 310.6484 78.1983 121.4847 309863.4070 12.6950 13.0721 LDB: ============= START OF LOAD BALANCING ============== 23517.3 LDB: ============== END OF LOAD BALANCING =============== 23517.3 LDB: =============== DONE WITH MIGRATION ================ 23517.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23517.7 LDB: Largest compute 103 load 0.042533 is 14.1% of average load 0.301527 LDB: Average compute 0.010281 is 3.4% of average load 0.301527 LDB: TIME 23517.7 LOAD: AVG 0.301527 MAX 0.324942 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23517.7 LOAD: AVG 0.301527 MAX 0.324942 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23517.7 LOAD: AVG 0.301527 MAX 0.318023 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23517.7 LDB: =============== DONE WITH MIGRATION ================ 23517.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45238500 144.147 -93.8795 156.492 -93.8795 3.4192 110.455 156.492 110.455 250.422 GPRESSURE: 45238500 38.9006 -3.36305 120.09 -283.578 12.0447 43.7705 279.256 138.646 382.018 PRESSAVG: 45238500 82.98 -60.1385 20.4348 -60.1385 -8.94349 46.912 20.4348 46.912 -21.1725 GPRESSAVG: 45238500 82.4591 -60.2308 20.2812 -61.366 -8.61301 48.0985 19.503 47.5605 -19.5475 TIMING: 45238500 CPU: 23517, 0.00849367/step Wall: 23517, 0.00849367/step, 11.2341 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45238500 1858.5373 10412.5741 6874.5106 87.5962 -68056.7900 -484.2909 0.0000 0.0000 21961.9523 -27345.9103 310.4034 -49307.8626 -27174.8813 310.5946 132.6627 144.3210 309410.7882 17.6213 18.0995 PRESSURE: 45239000 -147.928 -181.746 82.7788 -181.746 29.569 -19.6288 82.7788 -19.6288 -386.67 GPRESSURE: 45239000 -188.209 -210.541 -16.3696 -250.127 29.5543 -53.8281 -12.0235 -79.3079 -260.807 PRESSAVG: 45239000 45.8232 4.70682 41.7094 4.70682 -25.6326 50.3439 41.7094 50.3439 3.14916 GPRESSAVG: 45239000 44.4743 7.05079 41.8075 5.37661 -25.9441 48.5065 43.4261 51.2141 3.61119 TIMING: 45239000 CPU: 23521.3, 0.00846139/step Wall: 23521.3, 0.00846139/step, 11.1902 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45239000 1864.3890 10312.1393 6880.9457 91.9063 -67574.2020 -703.9420 0.0000 0.0000 21850.0699 -27278.6939 308.8221 -49128.7637 -27114.3105 310.4068 -168.3431 -139.8204 310366.1093 7.7799 7.3804 PRESSURE: 45239500 597.118 123.759 11.4437 123.759 371.917 71.7313 11.4437 71.7313 703.869 GPRESSURE: 45239500 664.396 134.146 63.6604 100.849 338.957 -70.2499 128.805 46.5008 672.768 PRESSAVG: 45239500 1.40222 -1.5948 -5.17827 -1.5948 -12.5161 13.6504 -5.17827 13.6504 13.2101 GPRESSAVG: 45239500 0.563425 -3.09773 -4.87454 0.300165 -12.0373 14.7848 -4.08516 14.4091 12.9574 TIMING: 45239500 CPU: 23525.5, 0.00846814/step Wall: 23525.5, 0.00846813/step, 11.1979 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45239500 1809.1360 10337.1625 6856.6609 87.8257 -67856.3495 -522.5214 0.0000 0.0000 22136.0582 -27152.0278 312.8641 -49288.0860 -26974.6355 310.9406 557.6347 558.7072 309122.8887 0.6987 0.4945 LDB: ============= START OF LOAD BALANCING ============== 23530.9 LDB: ============== END OF LOAD BALANCING =============== 23530.9 LDB: =============== DONE WITH MIGRATION ================ 23530.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23531.2 LDB: Largest compute 1378 load 0.042454 is 14.1% of average load 0.301303 LDB: Average compute 0.010282 is 3.4% of average load 0.301303 LDB: TIME 23531.2 LOAD: AVG 0.301303 MAX 0.325588 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23531.2 LOAD: AVG 0.301303 MAX 0.325588 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23531.2 LOAD: AVG 0.301303 MAX 0.317204 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23531.2 LDB: =============== DONE WITH MIGRATION ================ 23531.2 Info: useSync: 1 useProxySync: 0 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 62.8137 264.341 -67.4144 264.341 286.04 38.0802 -67.4144 38.0802 29.9319 GPRESSURE: 45240000 169.304 154.588 -85.3222 -22.9658 327.956 -175.005 -145.652 19.4472 -62.5764 PRESSAVG: 45240000 -41.9718 -48.0843 17.6883 -48.0843 35.0478 -35.3243 17.6883 -35.3243 4.20568 GPRESSAVG: 45240000 -41.3644 -47.4806 17.8133 -49.724 37.7492 -35.8154 17.9721 -35.3493 4.27205 TIMING: 45240000 CPU: 23529.8, 0.00851549/step Wall: 23529.8, 0.00851549/step, 11.2594 hours remaining, 3874.980469 MB of memory 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 1857.3927 10368.5018 6921.1065 79.1129 -67753.6313 -697.0759 0.0000 0.0000 22033.2613 -27191.3319 311.4112 -49224.5932 -27017.4616 310.8972 126.2618 144.8946 309294.2551 -0.9061 0.2190 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45240000 PRESSURE: 45240500 129.454 -54.6702 -302.324 -54.6702 -223.106 68.1024 -302.324 68.1024 -1.14095 GPRESSURE: 45240500 235.442 -177.954 -384.808 64.0737 -170.846 18.161 -362.324 171.983 -77.5157 PRESSAVG: 45240500 -58.2255 -20.8407 1.51864 -20.8407 92.3458 40.4062 1.51864 40.4062 0.0511225 GPRESSAVG: 45240500 -60.7078 -20.6879 0.324809 -19.0121 90.8967 40.969 -0.255396 40.5642 0.32526 TIMING: 45240500 CPU: 23534, 0.00848943/step Wall: 23534, 0.00848944/step, 11.2237 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45240500 1822.0103 10404.6885 6943.7955 73.3363 -67418.2395 -909.3906 0.0000 0.0000 22223.8421 -26859.9574 314.1048 -49083.7995 -26682.7378 312.0691 -31.5975 -4.3066 310558.1263 11.3905 10.1714 PRESSURE: 45241000 -104.577 -178.207 -164.509 -178.207 -40.7995 108.922 -164.509 108.922 351.476 GPRESSURE: 45241000 -36.365 -398.923 -2.72689 -207.086 -5.74413 144.201 -252.262 40.2763 331.706 PRESSAVG: 45241000 -51.129 14.9916 -23.2188 14.9916 -5.91127 73.5197 -23.2188 73.5197 -16.2899 GPRESSAVG: 45241000 -50.0126 16.5134 -21.6866 14.5314 -5.47024 74.2868 -24.9358 71.7822 -14.9335 TIMING: 45241000 CPU: 23538.3, 0.00854097/step Wall: 23538.3, 0.00854097/step, 11.2907 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45241000 1871.4271 10388.6958 6942.9953 90.6520 -67575.8800 -671.0900 0.0000 0.0000 22081.2578 -26871.9420 312.0896 -48953.1998 -26704.0503 313.0001 68.6997 96.5322 309989.1183 -24.4434 -23.4721 PRESSURE: 45241500 62.418 48.606 -419.451 48.606 -160.908 166.864 -419.451 166.864 -235.059 GPRESSURE: 45241500 -87.0169 254.981 -222.13 150.081 -104.958 135.248 -442.926 197.812 1.60348 PRESSAVG: 45241500 -2.38609 -23.4774 12.0452 -23.4774 53.4218 53.1554 12.0452 53.1554 19.801 GPRESSAVG: 45241500 -1.81703 -24.7416 10.0547 -24.7622 52.2741 52.981 12.6073 53.9133 18.4013 TIMING: 45241500 CPU: 23542.5, 0.00852254/step Wall: 23542.5, 0.00852254/step, 11.2651 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45241500 1854.5998 10498.0716 6918.1420 94.0777 -67303.5350 -840.4561 0.0000 0.0000 21833.8726 -26945.2275 308.5931 -48779.1000 -26779.6179 312.4429 -111.1829 -63.4573 311773.6668 23.6122 22.9528 LDB: ============= START OF LOAD BALANCING ============== 23544.5 LDB: ============== END OF LOAD BALANCING =============== 23544.5 LDB: =============== DONE WITH MIGRATION ================ 23544.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23544.9 LDB: Largest compute 1136 load 0.044062 is 14.6% of average load 0.301445 LDB: Average compute 0.010241 is 3.4% of average load 0.301445 LDB: TIME 23544.9 LOAD: AVG 0.301445 MAX 0.326151 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23544.9 LOAD: AVG 0.301445 MAX 0.326151 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23544.9 LOAD: AVG 0.301445 MAX 0.317858 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23544.9 LDB: =============== DONE WITH MIGRATION ================ 23544.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45242000 280.811 -78.5829 3.33853 -78.5829 582.004 -14.5606 3.33853 -14.5606 -156.066 GPRESSURE: 45242000 371.417 -97.3311 -40.8347 -121.677 455.739 -172.349 -125.842 -82.1902 -159.397 PRESSAVG: 45242000 -21.5928 -77.8972 31.3035 -77.8972 0.373092 15.0884 31.3035 15.0884 -7.98867 GPRESSAVG: 45242000 -20.0247 -79.1224 31.3611 -75.9499 -2.19431 14.0109 31.0485 13.6476 -7.56387 TIMING: 45242000 CPU: 23546.8, 0.00852339/step Wall: 23546.8, 0.00852339/step, 11.2651 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45242000 1865.7152 10500.2764 6866.6272 85.6366 -67667.8903 -706.0843 0.0000 0.0000 21895.4847 -27160.2345 309.4639 -49055.7192 -26988.5781 310.3748 235.5831 222.5863 310594.6706 -9.7361 -9.9276 PRESSURE: 45242500 -241.627 -134.51 -38.3728 -134.51 174.699 52.1927 -38.3728 52.1927 124.798 GPRESSURE: 45242500 -97.9013 -74.7962 -102.246 -183.737 23.0785 4.70141 -18.2545 -138.615 139.008 PRESSAVG: 45242500 11.6341 -106.016 48.083 -106.016 30.8224 37.4783 48.083 37.4783 2.62084 GPRESSAVG: 45242500 12.733 -105.968 46.7383 -105.068 32.0278 37.435 47.291 38.0851 0.691751 TIMING: 45242500 CPU: 23551.1, 0.0084854/step Wall: 23551.1, 0.00848541/step, 11.2137 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45242500 1853.4236 10270.1237 6897.6017 70.8564 -67861.4187 -603.6878 0.0000 0.0000 22211.6830 -27161.4181 313.9330 -49373.1011 -26983.8295 310.3244 19.2897 21.3949 311426.4748 15.0258 15.1509 PRESSURE: 45243000 342.238 118.009 165.665 118.009 -47.383 440.642 165.665 440.642 709.669 GPRESSURE: 45243000 384.159 152.7 42.5615 -55.741 166.076 479.04 383.775 652.353 518.103 PRESSAVG: 45243000 5.05385 -1.28343 -42.6955 -1.28343 44.9327 -12.4557 -42.6955 -12.4557 -8.70596 GPRESSAVG: 45243000 3.82916 -1.13219 -41.5457 -2.93031 46.3385 -10.6524 -42.5533 -12.3161 -8.74759 TIMING: 45243000 CPU: 23555.3, 0.00849123/step Wall: 23555.3, 0.00849123/step, 11.2202 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45243000 1915.8749 10312.4038 6878.2158 94.4199 -67790.8188 -599.2277 0.0000 0.0000 21960.1759 -27228.9563 310.3783 -49189.1322 -27068.3167 311.2900 334.8413 356.1124 310132.5987 13.7602 13.8067 LDB: ============= START OF LOAD BALANCING ============== 23558.1 LDB: ============== END OF LOAD BALANCING =============== 23558.1 LDB: =============== DONE WITH MIGRATION ================ 23558.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23558.5 LDB: Largest compute 3196 load 0.042160 is 14.0% of average load 0.300513 LDB: Average compute 0.010234 is 3.4% of average load 0.300513 LDB: TIME 23558.5 LOAD: AVG 0.300513 MAX 0.327065 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23558.5 LOAD: AVG 0.300513 MAX 0.327065 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23558.5 LOAD: AVG 0.300513 MAX 0.316745 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23558.5 LDB: =============== DONE WITH MIGRATION ================ 23558.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45243500 160.056 -174.375 -423.645 -174.375 554.503 -274.858 -423.645 -274.858 -79.9003 GPRESSURE: 45243500 123.816 -155.607 -346.567 67.6021 471.839 -281.881 -327.511 -253.169 81.7108 PRESSAVG: 45243500 -2.93104 11.0437 1.30967 11.0437 -55.4004 14.8348 1.30967 14.8348 37.4824 GPRESSAVG: 45243500 -2.40159 9.69527 1.66099 11.6059 -58.3622 14.4538 4.79637 12.5824 38.2166 TIMING: 45243500 CPU: 23559.5, 0.00848729/step Wall: 23559.5, 0.00848729/step, 11.2138 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45243500 1873.5429 10372.7887 6878.8979 78.5523 -67832.2316 -530.8307 0.0000 0.0000 22078.0627 -27081.2178 312.0444 -49159.2804 -26911.2797 311.3224 211.5529 225.7885 311959.4981 -6.9497 -7.5157 PRESSURE: 45244000 263.78 104.447 -305.833 104.447 55.7501 112.663 -305.833 112.663 -374.594 GPRESSURE: 45244000 285.381 104.723 -452.979 75.6822 30.2385 110.87 -160.552 89.1892 -348.464 PRESSAVG: 45244000 -5.45308 59.4053 21.5025 59.4053 31.5507 61.1836 21.5025 61.1836 7.41345 GPRESSAVG: 45244000 -7.42906 59.3217 22.5231 60.0017 31.3424 61.6481 19.5126 61.3487 6.73185 TIMING: 45244000 CPU: 23563.8, 0.00848023/step Wall: 23563.8, 0.00848023/step, 11.2033 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45244000 1914.4828 10328.0104 6922.2339 78.4262 -67789.3738 -635.1974 0.0000 0.0000 21941.3364 -27240.0815 310.1120 -49181.4179 -27070.0085 311.4344 -18.3547 -10.9481 310380.9303 11.1704 10.2151 PRESSURE: 45244500 49.8227 -239.021 112.572 -239.021 -81.2211 293.383 112.572 293.383 341.483 GPRESSURE: 45244500 8.11448 -86.4398 209.975 -382.125 53.5615 177.962 -63.3437 262.585 299.163 PRESSAVG: 45244500 -37.8382 65.7119 30.9596 65.7119 -38.9825 52.8608 30.9596 52.8608 19.2488 GPRESSAVG: 45244500 -38.4109 65.2833 31.3151 65.9642 -38.1363 50.482 31.9467 54.0056 21.4473 TIMING: 45244500 CPU: 23568, 0.00847447/step Wall: 23568, 0.00847447/step, 11.1945 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45244500 1860.7767 10352.3251 6866.4600 73.8840 -68013.7060 -686.2059 0.0000 0.0000 21923.7688 -27622.6974 309.8637 -49546.4662 -27445.8221 309.5494 103.3617 120.2795 311085.9200 -19.1907 -18.3666 LDB: ============= START OF LOAD BALANCING ============== 23571.7 LDB: ============== END OF LOAD BALANCING =============== 23571.7 LDB: =============== DONE WITH MIGRATION ================ 23571.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23572 LDB: Largest compute 1136 load 0.042130 is 14.0% of average load 0.300385 LDB: Average compute 0.010244 is 3.4% of average load 0.300385 LDB: TIME 23572 LOAD: AVG 0.300385 MAX 0.325034 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23572 LOAD: AVG 0.300385 MAX 0.325034 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23572 LOAD: AVG 0.300385 MAX 0.316765 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23572 LDB: =============== DONE WITH MIGRATION ================ 23572 Info: useSync: 1 useProxySync: 0 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 -307.576 -47.7731 23.7247 -47.7731 -10.0637 -48.9662 23.7247 -48.9662 411.767 GPRESSURE: 45245000 -268.148 88.0795 -56.4676 12.7128 114.148 -58.4347 -35.352 -146.784 265.972 PRESSAVG: 45245000 75.3742 16.0529 -6.39094 16.0529 -7.06823 29.214 -6.39094 29.214 5.9579 GPRESSAVG: 45245000 75.9208 15.1112 -7.57354 15.6085 -7.1068 31.9102 -5.98846 25.9363 6.80848 TIMING: 45245000 CPU: 23572.3, 0.00851431/step Wall: 23572.3, 0.00851431/step, 11.246 hours remaining, 3874.980469 MB of memory 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 1860.1263 10401.7400 6847.4433 93.0092 -67855.0271 -710.6103 0.0000 0.0000 21872.4724 -27490.8462 309.1387 -49363.3186 -27320.2193 309.6023 31.3759 37.3239 311055.1356 24.7546 25.2075 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45245000 PRESSURE: 45245500 590.431 390.523 155.337 390.523 826.29 38.6357 155.337 38.6357 884.79 GPRESSURE: 45245500 678.811 395.333 147.645 121.752 710.895 109.83 309.799 228.829 953.601 PRESSAVG: 45245500 -11.8855 32.515 -20.305 32.515 18.5708 -5.66383 -20.305 -5.66383 16.5807 GPRESSAVG: 45245500 -12.6087 32.1377 -21.9432 32.412 17.6587 -7.83844 -22.0712 -5.84879 18.2457 TIMING: 45245500 CPU: 23576.5, 0.00853985/step Wall: 23576.5, 0.00853985/step, 11.2785 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45245500 1884.6543 10235.4900 6886.1247 90.7449 -68056.0270 -561.1320 0.0000 0.0000 21962.7955 -27557.3496 310.4153 -49520.1451 -27378.6926 309.3135 767.1702 781.1022 309138.6842 7.7553 7.7652 PRESSURE: 45246000 -52.212 96.2391 96.7033 96.2391 176.948 -33.677 96.7033 -33.677 490.621 GPRESSURE: 45246000 -42.4519 69.7459 -105.638 207.252 180.514 -170.178 263.751 262.85 513.294 PRESSAVG: 45246000 54.565 79.8562 42.5428 79.8562 25.6449 18.6772 42.5428 18.6772 -5.28478 GPRESSAVG: 45246000 55.3031 80.401 42.1834 79.1302 26.8819 19.4015 41.1333 19.6681 -6.51992 TIMING: 45246000 CPU: 23580.8, 0.00854021/step Wall: 23580.8, 0.00854021/step, 11.2778 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45246000 1843.9296 10373.8323 6880.4893 82.5742 -67949.2103 -503.7508 0.0000 0.0000 22050.3306 -27221.8052 311.6525 -49272.1358 -27045.2846 310.2928 205.1190 217.1184 310635.5116 24.9751 25.2217 LDB: ============= START OF LOAD BALANCING ============== 23585.3 LDB: ============== END OF LOAD BALANCING =============== 23585.3 LDB: =============== DONE WITH MIGRATION ================ 23585.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23585.7 LDB: Largest compute 1260 load 0.042118 is 14.0% of average load 0.300739 LDB: Average compute 0.010244 is 3.4% of average load 0.300739 LDB: TIME 23585.7 LOAD: AVG 0.300739 MAX 0.330934 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23585.7 LOAD: AVG 0.300739 MAX 0.330934 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23585.7 LOAD: AVG 0.300739 MAX 0.317017 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23585.7 LDB: =============== DONE WITH MIGRATION ================ 23585.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45246500 420.31 25.4751 -243.493 25.4751 -197.364 50.7277 -243.493 50.7277 -498.013 GPRESSURE: 45246500 328.29 109.65 -249.071 80.4671 -16.1295 147.923 -274.753 130.416 -545.993 PRESSAVG: 45246500 -56.9297 62.5569 -18.2586 62.5569 51.7529 29.07 -18.2586 29.07 -5.31519 GPRESSAVG: 45246500 -58.0906 61.7363 -18.4493 60.6426 51.293 27.7328 -18.4598 29.3369 -4.63875 TIMING: 45246500 CPU: 23585.1, 0.00849433/step Wall: 23585.1, 0.00849433/step, 11.2161 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45246500 1853.0970 10436.6410 6826.6146 91.9519 -67779.1484 -460.8733 0.0000 0.0000 21842.4257 -27189.2916 308.7140 -49031.7172 -27014.6900 309.7867 -91.6889 -77.9440 310817.8955 -3.4973 -3.8121 PRESSURE: 45247000 -213.231 -24.3636 251.305 -24.3636 -163.491 -360.399 251.305 -360.399 -407.728 GPRESSURE: 45247000 -106.106 -74.6157 216.51 -43.051 -67.0837 -499.56 58.013 -250.685 -562.42 PRESSAVG: 45247000 1.77249 -35.0184 -68.1063 -35.0184 2.22052 10.1524 -68.1063 10.1524 -1.83011 GPRESSAVG: 45247000 1.56048 -31.8031 -66.337 -36.0229 2.14109 7.75115 -68.663 10.0837 -3.01153 TIMING: 45247000 CPU: 23589.3, 0.00844903/step Wall: 23589.3, 0.00844903/step, 11.1551 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45247000 1838.5153 10318.1291 6932.2670 90.3836 -67770.0798 -730.5752 0.0000 0.0000 21921.6555 -27399.7046 309.8338 -49321.3601 -27223.7879 309.7956 -261.4834 -245.2033 309127.1179 0.7210 0.2300 PRESSURE: 45247500 42.5627 -8.97991 268.357 -8.97991 71.8907 130.382 268.357 130.382 425.342 GPRESSURE: 45247500 -83.3233 -181.164 245.202 -33.5568 152.505 196.057 281.952 -8.55817 498.032 PRESSAVG: 45247500 41.6246 2.18452 -10.1523 2.18452 -41.0962 -21.8616 -10.1523 -21.8616 22.2215 GPRESSAVG: 45247500 43.0109 1.41063 -9.54317 3.05248 -42.7564 -21.2717 -12.4274 -21.2399 21.6764 TIMING: 45247500 CPU: 23593.5, 0.00846028/step Wall: 23593.5, 0.00846028/step, 11.1687 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45247500 1823.6830 10212.3941 6920.4550 78.7344 -67923.8119 -541.5648 0.0000 0.0000 21774.2742 -27655.8360 307.7508 -49430.1102 -27486.0516 308.9038 179.9317 189.0712 311798.2457 7.5833 7.3103 LDB: ============= START OF LOAD BALANCING ============== 23598.9 LDB: ============== END OF LOAD BALANCING =============== 23598.9 LDB: =============== DONE WITH MIGRATION ================ 23598.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23599.2 LDB: Largest compute 1378 load 0.040682 is 13.6% of average load 0.300221 LDB: Average compute 0.010242 is 3.4% of average load 0.300221 LDB: TIME 23599.2 LOAD: AVG 0.300221 MAX 0.328138 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23599.2 LOAD: AVG 0.300221 MAX 0.328138 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23599.2 LOAD: AVG 0.300221 MAX 0.316488 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23599.2 LDB: =============== DONE WITH MIGRATION ================ 23599.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45248000 -286.511 259.674 -49.8275 259.674 -224.715 212.895 -49.8275 212.895 119.764 GPRESSURE: 45248000 -346.028 237.298 -263.109 98.4003 -136.827 99.5148 -141.023 149.992 210.937 PRESSAVG: 45248000 -37.4427 9.15763 -24.2989 9.15763 86.2558 -43.2159 -24.2989 -43.2159 16.9134 GPRESSAVG: 45248000 -36.8682 11.9784 -26.7292 7.08486 86.2825 -43.0739 -24.7874 -42.4274 17.3135 TIMING: 45248000 CPU: 23597.8, 0.00853786/step Wall: 23597.8, 0.00853786/step, 11.27 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45248000 1905.0696 10307.2577 6918.3080 74.0356 -67856.3549 -503.7441 0.0000 0.0000 21868.5517 -27286.8764 309.0833 -49155.4281 -27113.2545 308.9378 -130.4874 -90.6392 311858.3408 21.9088 22.2426 PRESSURE: 45248500 698.597 370.602 86.6709 370.602 502.949 144.518 86.6709 144.518 1348 GPRESSURE: 45248500 750.476 274.055 68.9142 400.126 610.337 146.208 -2.76992 61.0512 1234.26 PRESSAVG: 45248500 -44.7954 51.2151 45.609 51.2151 47.9314 -27.5002 45.609 -27.5002 39.1976 GPRESSAVG: 45248500 -44.4238 50.9417 47.4906 51.9329 45.2709 -27.3429 42.9159 -29.2917 37.8829 TIMING: 45248500 CPU: 23602, 0.00843843/step Wall: 23602, 0.00843843/step, 11.1376 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45248500 1834.8039 10259.5565 6902.7417 89.1743 -68093.5382 -290.4237 0.0000 0.0000 21802.6117 -27495.0739 308.1513 -49297.6855 -27318.4268 309.0624 849.8486 865.0255 309948.2790 14.1112 12.9100 PRESSURE: 45249000 163.331 120.246 -117.609 120.246 -591.179 -157.456 -117.609 -157.456 180.546 GPRESSURE: 45249000 -45.0987 -8.93721 -121.034 7.23738 -437.055 -149.243 -63.867 -166.947 215.755 PRESSAVG: 45249000 -55.4197 29.5517 15.2348 29.5517 38.8143 -23.7866 15.2348 -23.7866 33.1013 GPRESSAVG: 45249000 -55.5259 32.0779 13.9766 29.6321 39.0477 -24.631 15.9681 -25.8877 33.205 TIMING: 45249000 CPU: 23606.3, 0.00849174/step Wall: 23606.3, 0.00849174/step, 11.2067 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45249000 1872.4615 10228.8075 6964.4649 95.6091 -68003.3896 -475.0213 0.0000 0.0000 21988.6565 -27328.4113 310.7808 -49317.0678 -27161.1213 309.6845 -82.4340 -88.7997 311575.2528 5.4986 5.5756 PRESSURE: 45249500 -14.0285 -100.142 70.5144 -100.142 35.2997 46.3052 70.5144 46.3052 109.523 GPRESSURE: 45249500 -42.3555 -34.2588 -12.0887 -87.1413 240.061 208.426 9.33623 84.7754 7.413 PRESSAVG: 45249500 -33.9035 -2.0145 24.0193 -2.0145 17.339 45.7292 24.0193 45.7292 4.28467 GPRESSAVG: 45249500 -33.8049 -3.01201 25.6737 -1.24692 16.6066 45.8166 23.3478 45.6451 2.87479 TIMING: 45249500 CPU: 23610.5, 0.00843463/step Wall: 23610.5, 0.00843463/step, 11.1302 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45249500 1836.5053 10320.5507 6894.9596 79.9175 -67831.1401 -596.2313 0.0000 0.0000 21760.6329 -27534.8053 307.5580 -49295.4382 -27372.1464 309.8078 43.5982 68.3728 311870.7630 -4.0933 -4.7745 LDB: ============= START OF LOAD BALANCING ============== 23612.4 LDB: ============== END OF LOAD BALANCING =============== 23612.4 LDB: =============== DONE WITH MIGRATION ================ 23612.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23612.8 LDB: Largest compute 1532 load 0.041729 is 13.9% of average load 0.299258 LDB: Average compute 0.010198 is 3.4% of average load 0.299258 LDB: TIME 23612.8 LOAD: AVG 0.299258 MAX 0.326132 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23612.8 LOAD: AVG 0.299258 MAX 0.326132 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23612.8 LOAD: AVG 0.299258 MAX 0.3153 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23612.8 LDB: =============== DONE WITH MIGRATION ================ 23612.8 Info: useSync: 1 useProxySync: 0 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 -121.806 157.411 -167.433 157.411 142.479 -186.761 -167.433 -186.761 138.487 GPRESSURE: 45250000 -98.5246 -12.4842 -23.6536 19.334 102.412 -300.962 -122.993 -182.222 169.488 PRESSAVG: 45250000 -46.2712 -13.5333 24.9674 -13.5333 0.0447111 9.76834 24.9674 9.76834 -28.3405 GPRESSAVG: 45250000 -48.6786 -14.9331 26.3523 -13.3399 0.218222 11.3605 24.4021 11.039 -25.857 TIMING: 45250000 CPU: 23614.7, 0.00845448/step Wall: 23614.7, 0.00845448/step, 11.1552 hours remaining, 3874.980469 MB of memory 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 1869.9254 10324.8450 6872.2015 86.1318 -67694.5410 -658.4617 0.0000 0.0000 21817.3306 -27382.5683 308.3593 -49199.8990 -27219.1260 308.5286 53.0536 57.7916 311771.3243 -24.8556 -24.7725 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45250000 PRESSURE: 45250500 79.6585 -328.953 -146.814 -328.953 -640.842 127.516 -146.814 127.516 -262.163 GPRESSURE: 45250500 -10.2733 -191.091 137.387 -399.604 -608.61 152.355 -164.861 173.73 -175.45 PRESSAVG: 45250500 -64.3765 7.69598 8.21629 7.69598 35.988 73.7717 8.21629 73.7717 -46.5844 GPRESSAVG: 45250500 -64.1233 9.62846 7.14141 6.21137 35.9165 73.2357 8.47355 72.1411 -46.7158 TIMING: 45250500 CPU: 23619, 0.00852297/step Wall: 23619, 0.00852297/step, 11.2444 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45250500 1897.0415 10264.3291 6866.2051 90.5807 -67867.4100 -508.7189 0.0000 0.0000 21815.1651 -27442.8075 308.3287 -49257.9725 -27271.7561 308.8129 -274.4490 -264.7775 311399.1052 -24.9910 -24.9742 PRESSURE: 45251000 -159.05 301.648 -7.04259 301.648 -335.467 30.4289 -7.04259 30.4289 217.875 GPRESSURE: 45251000 -54.3428 227.369 143.593 145.192 -355.502 163.536 92.3908 44.0776 97.9592 PRESSAVG: 45251000 -82.8667 -9.07187 25.255 -9.07187 53.7475 57.7688 25.255 57.7688 -5.03172 GPRESSAVG: 45251000 -83.0755 -9.07768 24.9963 -8.48677 49.6396 57.1126 26.6144 58.1249 -6.95731 TIMING: 45251000 CPU: 23623.2, 0.00848894/step Wall: 23623.2, 0.00848894/step, 11.1983 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45251000 1844.9070 10360.3199 6860.0130 79.2198 -67744.6949 -628.4639 0.0000 0.0000 22053.5918 -27175.1072 311.6986 -49228.6990 -26999.2290 310.2889 -92.2143 -103.9618 312118.7219 -11.3836 -13.4644 LDB: ============= START OF LOAD BALANCING ============== 23626 LDB: ============== END OF LOAD BALANCING =============== 23626 LDB: =============== DONE WITH MIGRATION ================ 23626 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23626.4 LDB: Largest compute 145 load 0.042794 is 14.2% of average load 0.301439 LDB: Average compute 0.010251 is 3.4% of average load 0.301439 LDB: TIME 23626.4 LOAD: AVG 0.301439 MAX 0.324099 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23626.4 LOAD: AVG 0.301439 MAX 0.324099 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23626.4 LOAD: AVG 0.301439 MAX 0.317708 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23626.4 LDB: =============== DONE WITH MIGRATION ================ 23626.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45251500 55.5951 24.849 -120.073 24.849 -22.2557 -151.842 -120.073 -151.842 503.039 GPRESSURE: 45251500 -3.5074 -61.5415 -69.2498 -5.84427 75.6876 -174.013 -238.397 -75.8405 571.168 PRESSAVG: 45251500 -47.9145 -25.7948 30.2872 -25.7948 8.3077 31.88 30.2872 31.88 -12.7669 GPRESSAVG: 45251500 -46.0289 -25.6235 29.3854 -27.0627 7.78386 32.2082 28.2301 31.8065 -12.536 TIMING: 45251500 CPU: 23627.5, 0.00851891/step Wall: 23627.5, 0.00851891/step, 11.2367 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45251500 1817.2881 10226.6653 6878.0582 94.6264 -67842.3343 -544.2588 0.0000 0.0000 22036.5718 -27333.3832 311.4580 -49369.9550 -27157.3996 310.1891 178.7928 214.4496 310380.8861 -17.4579 -16.9270 PRESSURE: 45252000 -556.382 162.783 -462.394 162.783 -181.396 -517.79 -462.394 -517.79 351.631 GPRESSURE: 45252000 -602.078 6.71168 -290.245 65.4263 4.75578 -509.304 -382.58 -373.247 247.338 PRESSAVG: 45252000 -101.525 -63.9877 111.324 -63.9877 120.637 9.9413 111.324 9.9413 12.3225 GPRESSAVG: 45252000 -100.865 -64.2034 110.403 -65.8376 119.328 9.26577 112.659 8.61898 12.7769 TIMING: 45252000 CPU: 23631.7, 0.00845097/step Wall: 23631.7, 0.00845097/step, 11.1459 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45252000 1882.7999 10291.5743 6851.3391 83.2349 -67708.0415 -636.8056 0.0000 0.0000 21881.5213 -27354.3776 309.2666 -49235.8989 -27191.8323 309.0157 -128.7157 -116.6614 311296.1183 10.4782 10.4134 PRESSURE: 45252500 147.251 -365.961 -164.261 -365.961 437.814 -94.678 -164.261 -94.678 -484.976 GPRESSURE: 45252500 225.063 -111.372 -14.4429 -424.082 400.1 39.7111 -198.149 -46.4001 -443.326 PRESSAVG: 45252500 72.3686 14.9665 -30.3085 14.9665 -39.9686 24.6086 -30.3085 24.6086 2.59528 GPRESSAVG: 45252500 71.4799 16.4649 -29.6247 15.7953 -39.4382 24.4419 -31.8164 24.1024 3.79164 TIMING: 45252500 CPU: 23635.9, 0.00844147/step Wall: 23635.9, 0.00844147/step, 11.1322 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45252500 1932.4877 10273.6605 6882.1382 75.1539 -67926.8832 -525.4587 0.0000 0.0000 21779.0646 -27509.8370 307.8185 -49288.9016 -27345.3852 309.7083 33.3633 60.6123 311457.0228 11.6651 11.9445 LDB: ============= START OF LOAD BALANCING ============== 23639.6 LDB: ============== END OF LOAD BALANCING =============== 23639.6 LDB: =============== DONE WITH MIGRATION ================ 23639.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23639.9 LDB: Largest compute 89 load 0.041047 is 13.7% of average load 0.298651 LDB: Average compute 0.010189 is 3.4% of average load 0.298651 LDB: TIME 23639.9 LOAD: AVG 0.298651 MAX 0.323714 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23639.9 LOAD: AVG 0.298651 MAX 0.323714 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23639.9 LOAD: AVG 0.298651 MAX 0.314727 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23639.9 LDB: =============== DONE WITH MIGRATION ================ 23639.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45253000 -541.109 458.653 -201.839 458.653 -874.599 -67.3768 -201.839 -67.3768 -326.531 GPRESSURE: 45253000 -403.561 518.66 -195.654 372.217 -853.844 -83.5831 -163.943 -174.706 -439.668 PRESSAVG: 45253000 70.3951 -43.0421 -39.8872 -43.0421 -97.0835 1.22298 -39.8872 1.22298 -26.4632 GPRESSAVG: 45253000 72.4951 -43.9409 -41.7715 -41.6446 -95.8323 2.26799 -38.5946 2.06447 -26.867 TIMING: 45253000 CPU: 23640.1, 0.0084458/step Wall: 23640.1, 0.0084458/step, 11.1367 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45253000 1904.7340 10220.9752 6881.6645 86.9821 -67761.2384 -674.3039 0.0000 0.0000 21960.7579 -27380.4286 310.3865 -49341.1865 -27211.8636 308.9485 -580.7462 -565.6912 312182.8815 -17.7172 -16.7347 PRESSURE: 45253500 340.562 -101.344 188.513 -101.344 -468.9 -72.9911 188.513 -72.9911 434.802 GPRESSURE: 45253500 536.298 -96.6995 135.972 -181.2 -446.699 -212.798 -0.755779 -172.788 329.64 PRESSAVG: 45253500 -65.6104 -5.53023 40.3678 -5.53023 74.6482 11.3847 40.3678 11.3847 28.9519 GPRESSAVG: 45253500 -64.5514 -5.06224 41.792 -4.12662 75.681 11.8197 39.6581 11.5071 28.491 TIMING: 45253500 CPU: 23644.4, 0.0084788/step Wall: 23644.4, 0.0084788/step, 11.1791 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45253500 1848.2634 10301.4976 6908.5316 78.0942 -67504.5281 -799.7100 0.0000 0.0000 21884.8473 -27283.0041 309.3136 -49167.8514 -27109.8546 309.9258 102.1547 139.7462 312045.9362 12.6632 13.2069 PRESSURE: 45254000 -479.608 19.1895 29.3615 19.1895 -211.065 168.355 29.3615 168.355 272.908 GPRESSURE: 45254000 -405.525 -46.072 1.8132 168.414 -202.497 193.679 -155.753 69.144 266.767 PRESSAVG: 45254000 -50.217 -3.03529 6.79547 -3.03529 52.0791 -51.4643 6.79547 -51.4643 -1.54475 GPRESSAVG: 45254000 -52.7238 -3.59561 7.29224 -4.21128 50.9614 -51.1071 7.25393 -51.2984 -0.142761 TIMING: 45254000 CPU: 23648.6, 0.00850336/step Wall: 23648.6, 0.00850337/step, 11.2103 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45254000 1891.4152 10271.6842 6830.1762 73.2017 -67539.3013 -712.4052 0.0000 0.0000 22026.4807 -27158.7485 311.3154 -49185.2292 -26993.3381 310.2680 -139.2549 -113.7517 311694.7659 0.1058 -0.6350 LDB: ============= START OF LOAD BALANCING ============== 23653.1 LDB: ============== END OF LOAD BALANCING =============== 23653.1 LDB: =============== DONE WITH MIGRATION ================ 23653.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23653.5 LDB: Largest compute 3089 load 0.042041 is 14.0% of average load 0.300777 LDB: Average compute 0.010244 is 3.4% of average load 0.300777 LDB: TIME 23653.5 LOAD: AVG 0.300777 MAX 0.326175 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23653.5 LOAD: AVG 0.300777 MAX 0.326175 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23653.5 LOAD: AVG 0.300777 MAX 0.317192 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23653.5 LDB: =============== DONE WITH MIGRATION ================ 23653.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45254500 -134.373 -172.17 95.3253 -172.17 390.085 -117.304 95.3253 -117.304 288.317 GPRESSURE: 45254500 20.1298 -97.7201 114.836 -189.678 400.444 9.87998 -137.767 21.0636 187.401 PRESSAVG: 45254500 -13.7324 -53.033 -30.6077 -53.033 17.181 53.0626 -30.6077 53.0626 -42.3845 GPRESSAVG: 45254500 -12.1868 -50.9444 -32.4602 -53.0541 17.9116 52.6229 -32.5553 52.5419 -45.0891 TIMING: 45254500 CPU: 23652.9, 0.00851567/step Wall: 23652.9, 0.00851567/step, 11.2253 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45254500 1900.5678 10283.4868 6874.9684 82.0485 -67831.8842 -492.7350 0.0000 0.0000 21959.7069 -27223.8408 310.3716 -49183.5477 -27058.8459 310.4867 181.3433 202.6582 310332.3540 -12.9786 -13.1215 PRESSURE: 45255000 -346.171 -71.8743 -74.9727 -71.8743 -115.721 160.635 -74.9727 160.635 58.2868 GPRESSURE: 45255000 -237.014 -257.809 127.03 -204.31 -147.302 217.693 -221.126 36.6919 -9.98829 PRESSAVG: 45255000 -60.0724 35.339 -6.19928 35.339 53.5019 86.327 -6.19928 86.327 9.95618 GPRESSAVG: 45255000 -59.5717 35.919 -5.917 34.4706 54.0009 86.476 -4.76266 85.2959 10.5721 TIMING: 45255000 CPU: 23657.1, 0.00852635/step Wall: 23657.1, 0.00852635/step, 11.2382 hours remaining, 3874.980469 MB of memory 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 1841.5875 10321.9066 6844.3743 79.0561 -67704.1787 -719.7797 0.0000 0.0000 21883.5293 -27453.5044 309.2950 -49337.0338 -27274.5879 309.1117 -134.5352 -131.4349 311791.9675 1.1286 1.6671 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45255000 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: 45255500 -339.884 -13.1463 233.39 -13.1463 -468.384 -105.505 233.39 -105.505 -137.194 GPRESSURE: 45255500 -367.55 -188.813 38.0348 -151.073 -341.414 -74.2185 232.017 4.17715 -183.335 PRESSAVG: 45255500 7.11677 23.2466 36.5332 23.2466 14.488 22.1416 36.5332 22.1416 -22.6024 GPRESSAVG: 45255500 6.95314 23.9891 37.2387 24.8121 16.1021 21.8094 39.0357 20.9502 -22.605 TIMING: 45255500 CPU: 23661.4, 0.00852024/step Wall: 23661.4, 0.00852024/step, 11.229 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45255500 1871.1039 10333.1143 6883.4068 83.5831 -67702.3937 -661.4126 0.0000 0.0000 22153.1801 -27039.4181 313.1061 -49192.5982 -26858.9226 310.5462 -315.1541 -297.4331 313812.4243 -0.3325 0.1501 LDB: ============= START OF LOAD BALANCING ============== 23666.8 LDB: ============== END OF LOAD BALANCING =============== 23666.8 LDB: =============== DONE WITH MIGRATION ================ 23666.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23667.1 LDB: Largest compute 2961 load 0.042998 is 14.3% of average load 0.300621 LDB: Average compute 0.010230 is 3.4% of average load 0.300621 LDB: TIME 23667.1 LOAD: AVG 0.300621 MAX 0.328861 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23667.1 LOAD: AVG 0.300621 MAX 0.328861 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23667.1 LOAD: AVG 0.300621 MAX 0.316953 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23667.1 LDB: =============== DONE WITH MIGRATION ================ 23667.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45256000 -441.127 -15.1824 -81.8366 -15.1824 -502.287 59.8284 -81.8366 59.8284 -688.988 GPRESSURE: 45256000 -433.935 -175.895 -51.7277 -83.6568 -497.255 14.9772 -81.111 139.745 -639.168 PRESSAVG: 45256000 -19.196 -32.0003 1.63579 -32.0003 -12.786 -32.2919 1.63579 -32.2919 11.2979 GPRESSAVG: 45256000 -20.3685 -34.1402 0.0408048 -31.9372 -12.2038 -31.4633 1.90938 -34.2543 13.05 TIMING: 45256000 CPU: 23665.7, 0.00850315/step Wall: 23665.7, 0.00850315/step, 11.2053 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45256000 1847.7840 10273.4147 6882.3721 80.0978 -67668.8911 -629.3289 0.0000 0.0000 21808.8094 -27405.7420 308.2389 -49214.5514 -27231.2714 310.3136 -544.1341 -523.4529 312618.7900 -6.8947 -6.5074 PRESSURE: 45256500 331.539 -499.02 97.1672 -499.02 165.461 331.758 97.1672 331.758 379.85 GPRESSURE: 45256500 236.459 -376.983 71.2061 -536.18 58.7911 354.914 133.272 246.568 506.282 PRESSAVG: 45256500 1.17483 19.4881 28.618 19.4881 5.95573 19.8962 28.618 19.8962 -13.9442 GPRESSAVG: 45256500 2.69905 20.504 29.9211 16.4856 5.39847 20.0723 30.9412 18.596 -14.1079 TIMING: 45256500 CPU: 23669.9, 0.00848506/step Wall: 23669.9, 0.00848506/step, 11.1802 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45256500 1833.7916 10257.6202 6927.7334 82.2174 -67809.1758 -634.0446 0.0000 0.0000 21873.7980 -27468.0596 309.1574 -49341.8576 -27301.6463 308.8166 292.2836 267.1772 311097.8897 -2.2712 -2.0034 PRESSURE: 45257000 -669.967 -27.2393 -181.68 -27.2393 -368.868 -97.6134 -181.68 -97.6134 -234.752 GPRESSURE: 45257000 -665.885 94.7684 -174.051 38.8522 -188.701 -427.82 -7.34669 9.69337 -346.219 PRESSAVG: 45257000 -50.4057 -14.6607 13.8503 -14.6607 51.3465 27.9745 13.8503 27.9745 -2.52697 GPRESSAVG: 45257000 -52.4298 -15.2516 10.8912 -15.5803 52.8663 25.3498 14.1232 25.9654 -2.88234 TIMING: 45257000 CPU: 23674.1, 0.00848716/step Wall: 23674.1, 0.00848716/step, 11.1818 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45257000 1882.2768 10296.4786 6881.4250 82.3606 -67677.5617 -830.6438 0.0000 0.0000 21781.9273 -27583.7372 307.8590 -49365.6645 -27413.5801 308.7136 -424.5289 -400.2684 310253.5265 -0.5287 -0.8153 PRESSURE: 45257500 -11.3407 93.5327 290.328 93.5327 -287.484 -227.285 290.328 -227.285 -155.465 GPRESSURE: 45257500 117.442 -187.372 225.259 -21.4637 -201.897 -300.318 261.283 -48.6467 -261.944 PRESSAVG: 45257500 -39.7331 29.6536 8.26783 29.6536 64.794 -59.4953 8.26783 -59.4953 31.3568 GPRESSAVG: 45257500 -40.2076 30.4718 8.4221 31.2531 62.5959 -58.6222 8.88285 -60.5202 31.4355 TIMING: 45257500 CPU: 23678.4, 0.00845204/step Wall: 23678.4, 0.00845204/step, 11.1344 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45257500 1817.4013 10377.6280 6837.0783 83.8167 -67986.9543 -604.2382 0.0000 0.0000 21853.2157 -27622.0526 308.8665 -49475.2682 -27451.1294 308.8295 -151.4299 -115.4666 310747.0859 18.8059 17.9413 LDB: ============= START OF LOAD BALANCING ============== 23680.3 LDB: ============== END OF LOAD BALANCING =============== 23680.3 LDB: =============== DONE WITH MIGRATION ================ 23680.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23680.7 LDB: Largest compute 128 load 0.044090 is 14.6% of average load 0.301055 LDB: Average compute 0.010277 is 3.4% of average load 0.301055 LDB: TIME 23680.7 LOAD: AVG 0.301055 MAX 0.329556 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23680.7 LOAD: AVG 0.301055 MAX 0.329556 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23680.7 LOAD: AVG 0.301055 MAX 0.317154 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23680.7 LDB: =============== DONE WITH MIGRATION ================ 23680.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45258000 787.643 323.083 -8.4532 323.083 118.07 172.055 -8.4532 172.055 -66.3305 GPRESSURE: 45258000 802.05 288.028 51.9967 195.075 174.772 108.758 -64.6409 330.871 -76.1688 PRESSAVG: 45258000 -30.4881 40.1119 27.8183 40.1119 66.2254 -9.97669 27.8183 -9.97669 25.3594 GPRESSAVG: 45258000 -29.8033 39.5641 27.6096 41.0049 67.5202 -11.0887 28.0052 -8.97432 23.5494 TIMING: 45258000 CPU: 23682.6, 0.00850265/step Wall: 23682.6, 0.00850266/step, 11.1999 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45258000 1875.8691 10216.9466 6914.5919 86.6403 -67907.2633 -699.8946 0.0000 0.0000 21876.2624 -27636.8476 309.1923 -49513.1100 -27462.9378 308.1125 279.7940 300.2176 310257.7825 20.3656 20.4221 PRESSURE: 45258500 397.479 599.018 30.265 599.018 -282.083 347.214 30.265 347.214 316.854 GPRESSURE: 45258500 385.363 376.094 -131.736 449.755 -94.1111 460.349 -101.152 201.168 175.818 PRESSAVG: 45258500 76.1971 48.1902 13.4171 48.1902 -38.7413 6.86937 13.4171 6.86937 7.40037 GPRESSAVG: 45258500 76.2295 50.5983 11.0961 47.5812 -35.8631 8.85332 15.0924 5.43354 7.01151 TIMING: 45258500 CPU: 23686.9, 0.00851024/step Wall: 23686.9, 0.00851024/step, 11.2087 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45258500 1853.3468 10164.1249 6899.9804 84.9820 -67666.7045 -534.8166 0.0000 0.0000 21907.2323 -27291.8547 309.6300 -49199.0869 -27110.5234 309.1389 144.0832 155.6898 310934.0627 14.9520 15.7926 PRESSURE: 45259000 286.989 -177.911 -191.22 -177.911 -15.2296 538.924 -191.22 538.924 -247.658 GPRESSURE: 45259000 139.715 -118.353 -325.426 -176.784 35.6306 480.303 -219.386 457.581 -93.7983 PRESSAVG: 45259000 1.31596 19.9236 18.3668 19.9236 13.1416 5.21873 18.3668 5.21873 27.5137 GPRESSAVG: 45259000 0.250133 19.9645 20.8717 21.5058 14.1078 5.42404 18.162 6.31001 29.7672 TIMING: 45259000 CPU: 23691.1, 0.00850899/step Wall: 23691.1, 0.00850899/step, 11.2059 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45259000 1883.5174 10315.2054 6918.6950 84.3655 -67913.4452 -510.4532 0.0000 0.0000 21978.1613 -27243.9536 310.6325 -49222.1149 -27069.0593 310.0319 8.0337 27.1825 312401.7984 13.9904 14.7084 LDB: ============= START OF LOAD BALANCING ============== 23693.9 LDB: ============== END OF LOAD BALANCING =============== 23693.9 LDB: =============== DONE WITH MIGRATION ================ 23694 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23694.3 LDB: Largest compute 103 load 0.045127 is 15.1% of average load 0.299533 LDB: Average compute 0.010226 is 3.4% of average load 0.299533 LDB: TIME 23694.3 LOAD: AVG 0.299533 MAX 0.323002 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23694.3 LOAD: AVG 0.299533 MAX 0.323002 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23694.3 LOAD: AVG 0.299533 MAX 0.315466 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23694.3 LDB: =============== DONE WITH MIGRATION ================ 23694.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45259500 316.989 135.029 -152.027 135.029 -117.026 -44.7333 -152.027 -44.7333 168.157 GPRESSURE: 45259500 220.46 28.1258 -163.555 17.2231 -64.2049 -102.448 -7.40382 52.0403 221.052 PRESSAVG: 45259500 60.0509 38.4579 -17.8507 38.4579 9.9999 71.3666 -17.8507 71.3666 -24.0501 GPRESSAVG: 45259500 59.0781 38.7567 -19.1367 35.462 8.19976 71.4242 -18.3972 69.7825 -25.3692 TIMING: 45259500 CPU: 23695.4, 0.0084985/step Wall: 23695.4, 0.0084985/step, 11.1909 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45259500 1786.5074 10313.9060 6889.1785 81.2688 -67728.0450 -661.8463 0.0000 0.0000 21786.7256 -27532.3051 307.9268 -49319.0307 -27361.1281 309.4765 122.7064 125.7690 311877.1506 15.3336 13.9696 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 -724.103 261.137 477.562 261.137 -461.303 169.414 477.562 169.414 -236.248 GPRESSURE: 45260000 -770.433 281.156 486.291 258.515 -309.883 -121.549 182.368 115.446 -279.677 PRESSAVG: 45260000 46.9067 20.0959 -29.9853 20.0959 -36.3023 11.4863 -29.9853 11.4863 2.81522 GPRESSAVG: 45260000 45.1892 20.3273 -30.2462 18.5692 -33.827 9.71832 -29.695 12.2304 3.17761 TIMING: 45260000 CPU: 23699.6, 0.00848521/step Wall: 23699.6, 0.00848521/step, 11.1722 hours remaining, 3874.980469 MB of memory 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 1873.1773 10379.1454 6933.9409 89.7295 -67817.5060 -819.9096 0.0000 0.0000 22121.8136 -27239.6088 312.6628 -49361.4224 -27070.3223 310.2127 -473.8846 -453.3310 310596.1644 4.4732 4.8466 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45260000 PRESSURE: 45260500 360.498 160.712 297.86 160.712 -606.755 314.943 297.86 314.943 819.851 GPRESSURE: 45260500 471.32 125.587 294.148 301.393 -640.513 155.15 329.107 402.316 833.48 PRESSAVG: 45260500 4.49592 49.5737 2.76316 49.5737 -29.7 58.0479 2.76316 58.0479 9.22957 GPRESSAVG: 45260500 4.46867 48.9276 3.06897 50.3843 -29.4488 57.4309 2.8651 59.6247 8.80452 TIMING: 45260500 CPU: 23703.9, 0.00846304/step Wall: 23703.9, 0.00846304/step, 11.1418 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45260500 1834.9196 10349.3924 6908.4345 86.0801 -67897.3952 -596.6317 0.0000 0.0000 21801.8141 -27513.3863 308.1400 -49315.2004 -27333.5326 309.9817 191.1981 221.4289 311045.8863 -5.3248 -5.3919 LDB: ============= START OF LOAD BALANCING ============== 23707.5 LDB: ============== END OF LOAD BALANCING =============== 23707.5 LDB: =============== DONE WITH MIGRATION ================ 23707.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23707.8 LDB: Largest compute 2891 load 0.042656 is 14.2% of average load 0.300899 LDB: Average compute 0.010249 is 3.4% of average load 0.300899 LDB: TIME 23707.8 LOAD: AVG 0.300899 MAX 0.328173 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23707.8 LOAD: AVG 0.300899 MAX 0.328173 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23707.9 LOAD: AVG 0.300899 MAX 0.317441 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23707.9 LDB: =============== DONE WITH MIGRATION ================ 23707.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45261000 467.919 -108.764 117.137 -108.764 158.549 215.431 117.137 215.431 380.805 GPRESSURE: 45261000 541.188 -224.067 306.808 -16.6332 231.782 420.397 19.3839 77.11 312.155 PRESSAVG: 45261000 -2.24071 37.0604 -5.17342 37.0604 -32.9392 -43.4604 -5.17342 -43.4604 -42.0528 GPRESSAVG: 45261000 -2.61013 37.641 -6.03497 38.3729 -32.2 -42.6482 -5.18809 -43.4803 -43.5705 TIMING: 45261000 CPU: 23708.1, 0.00844866/step Wall: 23708.1, 0.00844866/step, 11.1217 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45261000 1830.5791 10198.5853 6899.3035 80.4505 -67834.1755 -596.2265 0.0000 0.0000 22015.0113 -27406.4724 311.1533 -49421.4837 -27227.3734 309.0374 335.7576 361.7083 310370.4664 -25.7442 -26.1269 PRESSURE: 45261500 217.687 485.113 272.175 485.113 -192.481 -112.834 272.175 -112.834 405.267 GPRESSURE: 45261500 251.579 513.34 260.465 517.875 -216.048 -105.358 460.287 -285.495 412.277 PRESSAVG: 45261500 66.3139 82.7512 15.4396 82.7512 -57.9173 -20.0802 15.4396 -20.0802 4.34363 GPRESSAVG: 45261500 64.6163 83.5778 13.9607 83.0882 -57.7837 -19.1366 15.4518 -21.2488 4.1655 TIMING: 45261500 CPU: 23712.3, 0.00846115/step Wall: 23712.3, 0.00846115/step, 11.137 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45261500 1876.7414 10247.0128 6929.7178 92.9892 -67796.4136 -566.9970 0.0000 0.0000 21802.4438 -27414.5056 308.1489 -49216.9495 -27246.2364 310.5312 143.4905 149.2695 310801.3608 4.2467 3.6660 PRESSURE: 45262000 -974.584 -55.086 239.404 -55.086 150.839 178.891 239.404 178.891 -326.562 GPRESSURE: 45262000 -875.584 -30.4625 211.461 -63.3189 147.307 137.154 174.435 141.197 -320.501 PRESSAVG: 45262000 35.7694 71.556 -5.62775 71.556 30.2092 -8.50372 -5.62775 -8.50372 -2.11948 GPRESSAVG: 45262000 34.5804 71.7914 -2.46357 73.7206 30.8981 -10.1861 -8.034 -9.78331 -2.53923 TIMING: 45262000 CPU: 23716.6, 0.00851179/step Wall: 23716.6, 0.00851179/step, 11.2025 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45262000 1861.5768 10260.6928 6821.5467 77.2717 -67930.2498 -502.0794 0.0000 0.0000 21815.3301 -27595.9110 308.3311 -49411.2412 -27424.4259 310.2393 -383.4354 -349.5928 311234.2505 21.2864 20.9798 LDB: ============= START OF LOAD BALANCING ============== 23721.1 LDB: ============== END OF LOAD BALANCING =============== 23721.1 LDB: =============== DONE WITH MIGRATION ================ 23721.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23721.4 LDB: Largest compute 1114 load 0.041497 is 13.8% of average load 0.299867 LDB: Average compute 0.010235 is 3.4% of average load 0.299867 LDB: TIME 23721.4 LOAD: AVG 0.299867 MAX 0.330224 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23721.4 LOAD: AVG 0.299867 MAX 0.330224 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23721.4 LOAD: AVG 0.299867 MAX 0.31634 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23721.4 LDB: =============== DONE WITH MIGRATION ================ 23721.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45262500 -229.287 -460.219 -205.059 -460.219 -396.107 26.6973 -205.059 26.6973 -213.826 GPRESSURE: 45262500 -327.053 -269.498 -129.503 -510.567 -405.179 17.7734 -162.978 39.0351 -148.516 PRESSAVG: 45262500 10.085 68.2053 -10.2772 68.2053 -48.6158 53.1738 -10.2772 53.1738 26.0298 GPRESSAVG: 45262500 8.33123 69.3736 -8.64115 66.4445 -48.3228 52.4588 -10.8858 53.3293 26.1721 TIMING: 45262500 CPU: 23720.8, 0.00850913/step Wall: 23720.8, 0.00850913/step, 11.1978 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45262500 1922.0844 10317.5331 6886.4384 91.7067 -67546.5231 -910.1172 0.0000 0.0000 21799.1258 -27439.7520 308.1020 -49238.8777 -27277.5154 309.3127 -279.7402 -293.5828 311157.7335 -4.1670 -4.6065 PRESSURE: 45263000 -113.763 59.6172 -515.404 59.6172 -58.4389 -375.123 -515.404 -375.123 273.657 GPRESSURE: 45263000 36.1278 169.915 -444.613 139.549 10.8829 -310.446 -500.255 -242.546 171.512 PRESSAVG: 45263000 18.2642 54.3919 -45.4086 54.3919 21.8985 56.4088 -45.4086 56.4088 -23.7384 GPRESSAVG: 45263000 18.6105 54.0604 -44.9936 54.3392 22.177 55.7617 -45.0288 55.5471 -23.8307 TIMING: 45263000 CPU: 23725, 0.00846172/step Wall: 23725, 0.00846172/step, 11.1342 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45263000 1842.0351 10319.6696 6941.1946 82.2406 -67556.6380 -686.0769 0.0000 0.0000 21981.9109 -27075.6641 310.6855 -49057.5750 -26904.5432 310.5918 33.8183 72.8407 311170.4107 5.4747 5.6523 PRESSURE: 45263500 -215.441 130.604 -362.109 130.604 -269.98 170.06 -362.109 170.06 -639.588 GPRESSURE: 45263500 -166.259 128.99 -366.106 281.515 -272.226 323.319 -231.899 206.577 -644.686 PRESSAVG: 45263500 28.6452 23.5073 -6.96654 23.5073 24.3573 -27.7768 -6.96654 -27.7768 -26.7566 GPRESSAVG: 45263500 27.4078 23.1178 -6.88588 20.1445 24.8496 -25.923 -5.31011 -27.1496 -27.3835 TIMING: 45263500 CPU: 23729.3, 0.00848378/step Wall: 23729.3, 0.00848378/step, 11.1621 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45263500 1826.7983 10238.4696 6915.2699 81.4080 -67729.9596 -798.6985 0.0000 0.0000 22044.0486 -27422.6638 311.5637 -49466.7124 -27260.1760 309.5563 -375.0031 -361.0569 309967.3392 8.7486 8.2913 LDB: ============= START OF LOAD BALANCING ============== 23734.7 LDB: ============== END OF LOAD BALANCING =============== 23734.7 LDB: =============== DONE WITH MIGRATION ================ 23734.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23735 LDB: Largest compute 87 load 0.042365 is 14.1% of average load 0.300445 LDB: Average compute 0.010256 is 3.4% of average load 0.300445 LDB: TIME 23735 LOAD: AVG 0.300445 MAX 0.328202 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23735 LOAD: AVG 0.300445 MAX 0.328202 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23735 LOAD: AVG 0.300445 MAX 0.316964 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23735 LDB: =============== DONE WITH MIGRATION ================ 23735.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45264000 301.334 211.22 433.502 211.22 -669.579 -65.0344 433.502 -65.0344 -15.2766 GPRESSURE: 45264000 170.619 22.4284 495.769 476.222 -425.331 -77.211 393.435 -168.325 -33.0821 PRESSAVG: 45264000 -18.1695 33.3089 56.7446 33.3089 55.4868 91.4709 56.7446 91.4709 -29.4182 GPRESSAVG: 45264000 -18.7642 33.9037 54.6602 33.8187 52.7098 92.1148 56.9552 88.6551 -27.594 TIMING: 45264000 CPU: 23733.6, 0.00859264/step Wall: 23733.6, 0.00859264/step, 11.3041 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45264000 1908.6820 10157.5529 6887.6185 76.4271 -67899.8704 -543.6390 0.0000 0.0000 21866.0296 -27547.1992 309.0476 -49413.2289 -27382.6059 308.7977 -127.8406 -95.9314 311181.4243 2.6330 2.1172 PRESSURE: 45264500 688.836 0.448348 337.212 0.448348 -86.7742 -600.96 337.212 -600.96 -460.772 GPRESSURE: 45264500 575.734 5.61013 236.855 -60.8703 -146.4 -627.759 309.691 -571.451 -279.824 PRESSAVG: 45264500 -1.4397 -0.59785 23.3633 -0.59785 3.2327 -38.0932 23.3633 -38.0932 12.8239 GPRESSAVG: 45264500 -2.78299 -0.839538 24.36 0.0524301 1.35596 -38.3621 23.9056 -36.0863 12.6048 TIMING: 45264500 CPU: 23737.8, 0.00844481/step Wall: 23737.8, 0.00844481/step, 11.1084 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45264500 1880.8764 10314.0249 6870.2228 84.3257 -67856.8225 -545.3854 0.0000 0.0000 21829.8058 -27422.9524 308.5357 -49252.7582 -27249.1785 308.8041 47.0966 49.8366 309662.6602 4.8723 3.7259 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 1069.3 -163.071 88.0707 -163.071 -40.8585 10.3867 88.0707 10.3867 -194.471 GPRESSURE: 45265000 996.959 -62.8379 -49.7089 -172.818 -94.7181 -103.16 186.247 258.924 -66.3027 PRESSAVG: 45265000 17.6076 -61.5081 11.9452 -61.5081 26.5212 -54.1515 11.9452 -54.1515 -11.2271 GPRESSAVG: 45265000 18.893 -62.2068 14.359 -60.9351 25.7173 -54.9324 11.4297 -55.3606 -11.4062 TIMING: 45265000 CPU: 23742.1, 0.0085091/step Wall: 23742.1, 0.0085091/step, 11.1918 hours remaining, 3874.980469 MB of memory 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 1869.8992 10306.4508 6858.1768 75.1566 -67864.0156 -536.4186 0.0000 0.0000 21908.8602 -27381.8905 309.6530 -49290.7508 -27206.6171 309.6213 277.9892 278.6461 309772.3468 10.9672 11.0680 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45265000 PRESSURE: 45265500 158.596 119.881 36.2907 119.881 -233.17 116.929 36.2907 116.929 -270.22 GPRESSURE: 45265500 211.885 137.548 159.92 61.9239 -138.388 271.959 426.963 112.755 -341.693 PRESSAVG: 45265500 -41.9239 8.66076 15.7538 8.66076 37.2132 19.7613 15.7538 19.7613 3.7288 GPRESSAVG: 45265500 -43.8357 9.54069 16.3594 8.40368 38.294 20.1053 15.8565 20.8796 2.46235 TIMING: 45265500 CPU: 23746.3, 0.00850511/step Wall: 23746.3, 0.00850511/step, 11.1854 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45265500 1837.5504 10301.2255 6851.2853 74.6045 -67584.7617 -872.0315 0.0000 0.0000 21751.9542 -27640.1733 307.4353 -49392.1275 -27470.3016 309.0851 -114.9314 -89.3986 310449.0060 -0.3273 -1.0265 LDB: ============= START OF LOAD BALANCING ============== 23748.3 LDB: ============== END OF LOAD BALANCING =============== 23748.3 LDB: =============== DONE WITH MIGRATION ================ 23748.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23748.6 LDB: Largest compute 89 load 0.041798 is 13.9% of average load 0.301700 LDB: Average compute 0.010287 is 3.4% of average load 0.301700 LDB: TIME 23748.6 LOAD: AVG 0.3017 MAX 0.32646 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23748.6 LOAD: AVG 0.3017 MAX 0.32646 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23748.6 LOAD: AVG 0.3017 MAX 0.318002 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23748.6 LDB: =============== DONE WITH MIGRATION ================ 23748.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45266000 558.404 261.571 -252.199 261.571 -567.998 -45.1758 -252.199 -45.1758 -103.106 GPRESSURE: 45266000 452.765 193.228 -347.334 158.011 -426.562 -169.362 -255.341 -7.21466 -49.0641 PRESSAVG: 45266000 43.3365 6.27166 22.5758 6.27166 -9.79318 4.2989 22.5758 4.2989 -10.187 GPRESSAVG: 45266000 44.2303 7.17687 19.862 6.04464 -11.3718 5.78159 23.399 5.74996 -9.85648 TIMING: 45266000 CPU: 23750.5, 0.00846029/step Wall: 23750.5, 0.00846029/step, 11.1253 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45266000 1892.4675 10313.9557 6878.2582 81.2735 -67927.7270 -668.3138 0.0000 0.0000 21646.6876 -27783.3984 305.9475 -49430.0860 -27618.2583 307.2607 -37.5668 -7.6205 311098.9912 7.7855 7.6673 PRESSURE: 45266500 576.384 360.513 -104.01 360.513 361.66 139.34 -104.01 139.34 -335.278 GPRESSURE: 45266500 550.195 257.659 -121.179 243.511 414.495 197.036 -254.469 53.7141 -303.799 PRESSAVG: 45266500 0.333557 22.0212 24.0412 22.0212 54.9488 -39.0605 24.0412 -39.0605 8.58822 GPRESSAVG: 45266500 0.593618 19.3759 25.2438 20.9091 57.8244 -40.9608 21.4314 -39.4927 8.9262 TIMING: 45266500 CPU: 23754.7, 0.00839726/step Wall: 23754.7, 0.00839726/step, 11.0412 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45266500 1866.6027 10283.8868 6909.1908 87.4632 -67931.5464 -592.2039 0.0000 0.0000 21792.2030 -27584.4036 308.0042 -49376.6066 -27412.3814 309.3228 200.9222 220.2971 309291.6232 21.2902 22.4481 PRESSURE: 45267000 240.653 161.599 54.0669 161.599 -37.5537 -18.2641 54.0669 -18.2641 643.652 GPRESSURE: 45267000 114.963 120.525 -163.322 94.4479 69.1004 21.1631 196.902 -75.4074 620.929 PRESSAVG: 45267000 79.962 88.2562 1.08125 88.2562 44.6732 15.7132 1.08125 15.7132 7.46534 GPRESSAVG: 45267000 78.8873 87.9753 0.837644 88.3917 46.3559 14.8637 2.27843 16.7665 8.03257 TIMING: 45267000 CPU: 23759, 0.00846863/step Wall: 23759, 0.00846863/step, 11.1339 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45267000 1909.3486 10271.6906 6892.6340 85.1764 -68141.4558 -412.8353 0.0000 0.0000 22075.8765 -27319.5650 312.0135 -49395.4415 -27140.7305 310.2497 282.2507 268.3309 309467.1144 44.0335 44.4252 LDB: ============= START OF LOAD BALANCING ============== 23761.8 LDB: ============== END OF LOAD BALANCING =============== 23761.8 LDB: =============== DONE WITH MIGRATION ================ 23761.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23762.1 LDB: Largest compute 2891 load 0.043931 is 14.6% of average load 0.300554 LDB: Average compute 0.010266 is 3.4% of average load 0.300554 LDB: TIME 23762.1 LOAD: AVG 0.300554 MAX 0.323613 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23762.1 LOAD: AVG 0.300554 MAX 0.323613 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23762.1 LOAD: AVG 0.300554 MAX 0.316886 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23762.1 LDB: =============== DONE WITH MIGRATION ================ 23762.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45267500 -129.071 308.313 -38.0331 308.313 172.938 -201.23 -38.0331 -201.23 -223.863 GPRESSURE: 45267500 -52.578 280.462 213.68 452.234 57.9934 -109.485 -80.5496 -29.9018 -144.346 PRESSAVG: 45267500 -6.90316 -1.43452 25.9006 -1.43452 29.0584 21.9548 25.9006 21.9548 11.0535 GPRESSAVG: 45267500 -6.93772 -0.321931 24.8919 -2.83417 27.6299 20.5716 24.0727 21.3647 11.384 TIMING: 45267500 CPU: 23763.2, 0.00849282/step Wall: 23763.2, 0.00849282/step, 11.1645 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45267500 1872.3270 10251.9392 6894.9482 77.8353 -68110.8499 -466.7893 0.0000 0.0000 21954.5882 -27526.0012 310.2993 -49480.5894 -27364.1890 310.3245 -59.9989 -46.3102 310588.5038 11.0696 10.6921 PRESSURE: 45268000 -543.058 91.906 -415.652 91.906 473.552 -39.3581 -415.652 -39.3581 -207.003 GPRESSURE: 45268000 -513.58 -97.099 -474.438 380.303 444.81 -229.539 -187.673 -133.051 -143.482 PRESSAVG: 45268000 -19.1735 54.5876 18.8651 54.5876 -29.4401 15.281 18.8651 15.281 18.5779 GPRESSAVG: 45268000 -18.8259 56.2005 18.3827 54.2787 -28.7556 14.6808 19.1611 12.9273 17.405 TIMING: 45268000 CPU: 23767.5, 0.00847999/step Wall: 23767.5, 0.00847999/step, 11.1465 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45268000 1885.0303 10326.3975 6852.1424 95.2999 -67979.3931 -545.0814 0.0000 0.0000 21691.7687 -27673.8358 306.5847 -49365.6044 -27501.3486 308.2124 -92.1696 -70.7507 310914.0285 -10.0119 -10.0588 PRESSURE: 45268500 -172.083 79.393 53.5819 79.393 -372.045 -260.221 53.5819 -260.221 190.186 GPRESSURE: 45268500 -324.261 66.6208 104.594 62.1131 -231.867 -227.958 -82.6161 -515.477 176.409 PRESSAVG: 45268500 -73.1573 33.0327 2.21428 33.0327 16.449 23.1112 2.21428 23.1112 -2.69667 GPRESSAVG: 45268500 -74.6261 33.3937 1.75313 33.5642 18.2787 21.2858 -0.678473 22.9543 -2.46079 TIMING: 45268500 CPU: 23771.7, 0.00847416/step Wall: 23771.7, 0.00847416/step, 11.1376 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45268500 1863.5046 10296.2112 6926.2970 66.9511 -67940.7394 -695.9105 0.0000 0.0000 21915.0121 -27568.6740 309.7399 -49483.6861 -27392.3033 309.1502 -117.9805 -126.5733 310065.6275 -19.8016 -19.6027 LDB: ============= START OF LOAD BALANCING ============== 23775.4 LDB: ============== END OF LOAD BALANCING =============== 23775.4 LDB: =============== DONE WITH MIGRATION ================ 23775.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23775.7 LDB: Largest compute 3236 load 0.043061 is 14.3% of average load 0.301079 LDB: Average compute 0.010245 is 3.4% of average load 0.301079 LDB: TIME 23775.7 LOAD: AVG 0.301079 MAX 0.330723 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23775.7 LOAD: AVG 0.301079 MAX 0.330723 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23775.7 LOAD: AVG 0.301079 MAX 0.317627 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23775.7 LDB: =============== DONE WITH MIGRATION ================ 23775.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45269000 -84.6287 -47.4691 107.465 -47.4691 -200.379 -330.156 107.465 -330.156 89.5236 GPRESSURE: 45269000 -124.468 -4.81355 218.379 61.9333 -197.484 -326.538 -40.3949 -173.514 118.768 PRESSAVG: 45269000 -19.0691 69.9928 2.19633 69.9928 26.5227 31.2129 2.19633 31.2129 19.5987 GPRESSAVG: 45269000 -18.856 67.6951 2.05022 69.6001 26.3482 30.6418 1.1445 30.5039 20.0204 TIMING: 45269000 CPU: 23776, 0.00852501/step Wall: 23776, 0.00852501/step, 11.2033 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45269000 1821.5060 10370.8781 6870.1871 77.5045 -68000.7293 -744.7242 0.0000 0.0000 21757.9553 -27847.4225 307.5201 -49605.3778 -27670.2198 308.3737 -65.1612 -67.7282 310030.7183 9.0175 9.1709 PRESSURE: 45269500 371.506 -161.23 -228.411 -161.23 -391.309 267.881 -228.411 267.881 82.6469 GPRESSURE: 45269500 260.457 -98.7722 -267.876 -102.585 -346.603 311.642 -159.112 320.408 185.562 PRESSAVG: 45269500 -16.3104 1.59151 26.1291 1.59151 40.3173 8.29039 26.1291 8.29039 4.42442 GPRESSAVG: 45269500 -14.8641 0.98211 24.7798 2.50869 40.8371 8.9585 25.8046 6.52099 4.81296 TIMING: 45269500 CPU: 23780.3, 0.00863152/step Wall: 23780.3, 0.00863152/step, 11.3421 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45269500 1865.0939 10301.3456 6883.9719 86.0079 -68085.6492 -479.3340 0.0000 0.0000 22007.2658 -27421.2982 311.0438 -49428.5640 -27244.2401 307.9495 20.9480 33.1388 309462.4889 9.4771 10.2620 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 -548.613 171.507 -118.501 171.507 237.409 -77.9842 -118.501 -77.9842 -132.866 GPRESSURE: 45270000 -466.611 86.4332 -173.342 -155.421 266.958 -150.815 9.49971 -121.996 -130.468 PRESSAVG: 45270000 40.7733 -3.9777 32.0732 -3.9777 -9.9991 88.333 32.0732 88.333 19.6109 GPRESSAVG: 45270000 38.1394 -5.17249 34.7775 -2.68903 -9.63223 88.7494 32.8939 89.4281 20.2045 TIMING: 45270000 CPU: 23784.6, 0.00861347/step Wall: 23784.6, 0.00861347/step, 11.3171 hours remaining, 3874.980469 MB of memory 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 1905.5652 10305.5016 6924.4103 86.8205 -67980.4283 -651.7045 0.0000 0.0000 21962.5443 -27447.2909 310.4117 -49409.8352 -27283.4226 310.0558 -148.0236 -110.0402 310399.6439 16.7950 16.2372 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45270000 LDB: ============= START OF LOAD BALANCING ============== 23789.1 LDB: ============== END OF LOAD BALANCING =============== 23789.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23789.1 LDB: ============= START OF LOAD BALANCING ============== 23789.5 LDB: Largest compute 2961 load 0.043467 is 14.4% of average load 0.300833 LDB: Average compute 0.010262 is 3.4% of average load 0.300833 LDB: TIME 23789.5 LOAD: AVG 0.300833 MAX 0.333407 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23789.5 LOAD: AVG 0.300833 MAX 0.333407 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23789.5 LOAD: AVG 0.300833 MAX 0.317088 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23789.5 LDB: =============== DONE WITH MIGRATION ================ 23789.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45270500 -259.121 309.679 200.197 309.679 -307.209 -152.604 200.197 -152.604 -460.349 GPRESSURE: 45270500 -338.778 432.351 294.141 294.873 -235.952 -38.5822 180.347 -272.465 -452.491 PRESSAVG: 45270500 25.1427 36.2511 54.7473 36.2511 -13.7111 31.6231 54.7473 31.6231 -27.5067 GPRESSAVG: 45270500 24.7877 35.778 54.1257 35.9696 -15.2419 29.0294 54.9945 30.7197 -28.8662 TIMING: 45270500 CPU: 23788.9, 0.00858093/step Wall: 23788.9, 0.00858093/step, 11.2732 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45270500 1913.0660 10484.9746 6919.7502 85.0230 -67576.7980 -956.5356 0.0000 0.0000 21853.5817 -27276.9381 308.8717 -49130.5198 -27100.7930 309.5941 -342.2265 -342.4068 310168.7334 -5.3584 -6.4401 PRESSURE: 45271000 -512.756 18.4966 -249.166 18.4966 -267.295 -130.399 -249.166 -130.399 -419.324 GPRESSURE: 45271000 -575.526 55.4693 -255.79 90.4054 -314.689 -15.6609 -271.022 -27.0408 -294.845 PRESSAVG: 45271000 -32.2687 16.0063 30.2867 16.0063 27.1236 -10.398 30.2867 -10.398 -24.1954 GPRESSAVG: 45271000 -32.9124 15.3043 30.9248 16.4955 27.2551 -10.19 28.6199 -8.37116 -24.3551 TIMING: 45271000 CPU: 23793.2, 0.00862473/step Wall: 23793.2, 0.00862473/step, 11.3295 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45271000 1921.9095 10357.6592 6884.4353 84.2392 -67942.7605 -633.6662 0.0000 0.0000 22030.2038 -27297.9796 311.3680 -49328.1835 -27123.5496 311.5568 -399.7916 -395.0200 310480.7462 -9.7802 -10.0041 PRESSURE: 45271500 6.32671 135.537 -204.301 135.537 50.2088 73.0099 -204.301 73.0099 37.5339 GPRESSURE: 45271500 -92.6253 153.283 -229.785 117.064 -152.97 96.1493 -27.6513 60.2556 364.088 PRESSAVG: 45271500 -79.2062 51.3448 18.4947 51.3448 80.3485 42.3626 18.4947 42.3626 21.872 GPRESSAVG: 45271500 -79.6289 51.1089 19.5438 50.3342 81.7545 42.5414 19.5245 41.7788 21.8964 TIMING: 45271500 CPU: 23797.5, 0.00857274/step Wall: 23797.5, 0.00857274/step, 11.2601 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45271500 1878.2224 10231.4315 6868.9366 73.2924 -67866.2211 -547.5571 0.0000 0.0000 21829.6101 -27532.2852 308.5329 -49361.8953 -27363.2418 310.1370 31.3565 39.4974 311446.7122 7.6714 8.0073 LDB: ============= START OF LOAD BALANCING ============== 23802.9 LDB: ============== END OF LOAD BALANCING =============== 23802.9 LDB: =============== DONE WITH MIGRATION ================ 23802.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23803.2 LDB: Largest compute 2961 load 0.043526 is 14.4% of average load 0.301268 LDB: Average compute 0.010274 is 3.4% of average load 0.301268 LDB: TIME 23803.2 LOAD: AVG 0.301268 MAX 0.321686 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23803.2 LOAD: AVG 0.301268 MAX 0.321686 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23803.2 LOAD: AVG 0.301268 MAX 0.31763 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23803.2 LDB: =============== DONE WITH MIGRATION ================ 23803.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45272000 -215.478 298.676 54.2253 298.676 -233.361 197.612 54.2253 197.612 76.1537 GPRESSURE: 45272000 -205.84 206.73 -64.2048 -4.20427 -45.1295 192.961 -16.4621 118.875 -15.5778 PRESSAVG: 45272000 11.3809 42.1223 -8.25905 42.1223 6.37878 -21.3007 -8.25905 -21.3007 -21.5224 GPRESSAVG: 45272000 10.8064 44.1023 -9.89712 40.9515 5.55288 -21.0864 -7.28562 -24.1276 -21.037 TIMING: 45272000 CPU: 23801.8, 0.00855187/step Wall: 23801.8, 0.00855187/step, 11.2315 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45272000 1843.3745 10289.1462 6820.9295 93.8503 -67689.1288 -778.3143 0.0000 0.0000 21780.4674 -27639.6750 307.8383 -49420.1424 -27471.7909 308.7844 -124.2284 -88.8489 310789.0964 -1.2542 -1.5592 PRESSURE: 45272500 -29.5684 305.991 111.603 305.991 -488.98 -35.187 111.603 -35.187 -253.001 GPRESSURE: 45272500 102.124 139.883 140.137 409.987 -354.002 16.5865 -58.1272 -77.5769 -439.44 PRESSAVG: 45272500 21.7561 77.6127 -60.6196 77.6127 9.52988 -7.13905 -60.6196 -7.13905 -13.7388 GPRESSAVG: 45272500 23.6336 76.6509 -59.721 78.2488 10.1106 -5.81874 -58.3796 -5.79369 -12.9462 TIMING: 45272500 CPU: 23806, 0.00840888/step Wall: 23806, 0.00840888/step, 11.0425 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45272500 1845.0689 10348.1907 6928.1701 77.6051 -67811.8951 -689.3999 0.0000 0.0000 21908.9967 -27393.2634 309.6549 -49302.2601 -27226.5285 309.8352 -257.1834 -230.4395 310695.0892 5.8491 6.9327 PRESSURE: 45273000 -463.968 -28.399 332.317 -28.399 -84.7135 146.23 332.317 146.23 38.1824 GPRESSURE: 45273000 -361.949 177.178 161.709 -56.7331 -57.7424 68.4165 138.009 162.223 -0.847344 PRESSAVG: 45273000 -9.44812 48.6066 -2.32315 48.6066 -21.2008 30.4017 -2.32315 30.4017 16.4935 GPRESSAVG: 45273000 -10.0015 51.0706 -4.0778 47.6553 -22.9129 29.5313 -1.83194 29.9082 14.8988 TIMING: 45273000 CPU: 23810.2, 0.00842266/step Wall: 23810.2, 0.00842266/step, 11.0594 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45273000 1814.3786 10329.9504 6840.1019 93.0913 -67911.1042 -621.9642 0.0000 0.0000 22134.5898 -27320.9564 312.8434 -49455.5461 -27146.6323 309.9007 -170.1664 -140.1797 311498.8456 -4.7185 -6.0052 PRESSURE: 45273500 213.177 -219.03 -343.016 -219.03 -57.0653 -151.451 -343.016 -151.451 -400.766 GPRESSURE: 45273500 277.649 -105.514 -235.252 -70.9138 31.8759 -6.87914 -180.578 83.312 -420.068 PRESSAVG: 45273500 48.3451 25.9344 -18.4554 25.9344 -26.3125 60.3518 -18.4554 60.3518 38.0917 GPRESSAVG: 45273500 47.4958 24.0664 -16.92 25.8686 -27.2285 60.2601 -20.6825 58.8115 39.3012 TIMING: 45273500 CPU: 23814.4, 0.00842141/step Wall: 23814.4, 0.00842141/step, 11.0566 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45273500 1954.0797 10297.2339 6873.7573 78.3803 -67974.9166 -607.1084 0.0000 0.0000 22097.4597 -27281.1141 312.3186 -49378.5737 -27104.3164 309.4810 -81.5514 -36.8477 310661.2923 20.0415 19.8562 LDB: ============= START OF LOAD BALANCING ============== 23816.3 LDB: ============== END OF LOAD BALANCING =============== 23816.3 LDB: =============== DONE WITH MIGRATION ================ 23816.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23816.7 LDB: Largest compute 89 load 0.044412 is 14.8% of average load 0.299741 LDB: Average compute 0.010252 is 3.4% of average load 0.299741 LDB: TIME 23816.7 LOAD: AVG 0.299741 MAX 0.33638 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23816.7 LOAD: AVG 0.299741 MAX 0.33638 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23816.7 LOAD: AVG 0.299741 MAX 0.315912 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23816.7 LDB: =============== DONE WITH MIGRATION ================ 23816.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45274000 -86.8945 98.0385 36.5653 98.0385 -238.808 -62.1847 36.5653 -62.1847 -345.157 GPRESSURE: 45274000 -88.8476 336.371 163.819 61.5143 -221.756 -113.937 -46.6306 54.9437 -332.494 PRESSAVG: 45274000 -32.1043 -13.4238 -49.607 -13.4238 40.4616 11.2631 -49.607 11.2631 29.1803 GPRESSAVG: 45274000 -31.7649 -14.0442 -49.7139 -12.456 39.8979 10.3844 -48.8829 10.1795 28.7139 TIMING: 45274000 CPU: 23818.6, 0.00849893/step Wall: 23818.6, 0.00849893/step, 11.1572 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45274000 1903.0146 10338.4439 6885.3428 88.1387 -67907.3530 -567.0101 0.0000 0.0000 21877.6225 -27381.8008 309.2115 -49259.4233 -27210.1005 310.4369 -223.6198 -214.3661 310764.8773 12.5125 12.2823 PRESSURE: 45274500 -71.9109 62.3429 -348.049 62.3429 256.842 -98.8673 -348.049 -98.8673 533.929 GPRESSURE: 45274500 -8.73779 116.493 -229.239 -57.9687 224.381 51.4067 -349.223 35.4069 505.42 PRESSAVG: 45274500 -13.2397 14.1862 7.76419 14.1862 21.0933 -16.1017 7.76419 -16.1017 16.49 GPRESSAVG: 45274500 -11.2635 14.5146 7.84258 13.5712 20.479 -18.0715 8.40104 -16.6126 17.3282 TIMING: 45274500 CPU: 23822.9, 0.00853509/step Wall: 23822.9, 0.00853509/step, 11.2035 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45274500 1771.8876 10385.8001 6889.8610 82.3857 -67804.9138 -596.0690 0.0000 0.0000 22085.5122 -27185.5361 312.1497 -49271.0484 -27028.8191 310.1281 239.6200 240.3545 309928.2523 8.1146 8.8479 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 -16.1078 58.9503 -224.917 58.9503 148.315 -189.921 -224.917 -189.921 -83.1763 GPRESSURE: 45275000 177.049 22.3438 -307.809 0.536636 166.269 -105.642 -77.2206 9.71131 -219.056 PRESSAVG: 45275000 -37.1142 34.1256 56.8367 34.1256 11.3289 27.3039 56.8367 27.3039 25.4679 GPRESSAVG: 45275000 -36.4713 34.1021 55.6905 33.6208 12.3621 28.7656 55.2805 26.4015 25.7516 TIMING: 45275000 CPU: 23827.2, 0.0085179/step Wall: 23827.2, 0.0085179/step, 11.1797 hours remaining, 3874.980469 MB of memory 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 1837.1100 10441.3092 6924.4655 87.3617 -68105.9879 -476.3635 0.0000 0.0000 22028.5720 -27263.5330 311.3450 -49292.1050 -27088.4782 310.8403 16.3435 41.4207 310622.9013 -0.1058 0.5475 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45275000 LDB: ============= START OF LOAD BALANCING ============== 23830 LDB: ============== END OF LOAD BALANCING =============== 23830 LDB: =============== DONE WITH MIGRATION ================ 23830 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23830.3 LDB: Largest compute 3033 load 0.043125 is 14.3% of average load 0.300646 LDB: Average compute 0.010264 is 3.4% of average load 0.300646 LDB: TIME 23830.3 LOAD: AVG 0.300646 MAX 0.323637 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23830.3 LOAD: AVG 0.300646 MAX 0.323637 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23830.3 LOAD: AVG 0.300646 MAX 0.31707 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23830.3 LDB: =============== DONE WITH MIGRATION ================ 23830.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45275500 -562.353 -210.78 389.053 -210.78 -152.235 53.4812 389.053 53.4812 -980.469 GPRESSURE: 45275500 -574.463 -194.434 334.34 -259.093 -243.766 40.5201 216.549 31.5029 -827.315 PRESSAVG: 45275500 56.269 76.2794 28.155 76.2794 66.7905 29.6738 28.155 29.6738 2.46513 GPRESSAVG: 45275500 55.7957 77.1406 27.5048 76.3349 64.2822 29.0133 26.8921 29.3188 2.42978 TIMING: 45275500 CPU: 23831.4, 0.00849/step Wall: 23831.4, 0.00849/step, 11.1419 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45275500 1870.5747 10374.7045 6882.4812 83.5238 -67743.7960 -624.0393 0.0000 0.0000 22154.8223 -27001.7288 313.1293 -49156.5511 -26821.6205 310.3373 -565.0190 -548.5146 312134.7639 41.8415 40.8359 PRESSURE: 45276000 -409.259 43.4552 -273.399 43.4552 -573.138 447.665 -273.399 447.665 -495.176 GPRESSURE: 45276000 -431.717 46.1041 -144.326 302.862 -425.246 284.136 -264.983 699.796 -514.341 PRESSAVG: 45276000 -2.20749 67.9168 31.0219 67.9168 4.98287 75.3902 31.0219 75.3902 4.60769 GPRESSAVG: 45276000 -2.08607 67.1948 32.4649 65.2793 4.40492 76.0706 32.4171 75.1881 3.89606 TIMING: 45276000 CPU: 23835.6, 0.0084523/step Wall: 23835.6, 0.0084523/step, 11.0913 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45276000 1835.5482 10356.3609 6895.9652 80.9657 -67613.0534 -681.1405 0.0000 0.0000 21962.3650 -27162.9889 310.4092 -49125.3539 -26997.5717 310.8277 -492.5243 -457.1013 311961.6419 2.4610 2.0716 PRESSURE: 45276500 -77.2477 -39.1262 -115.51 -39.1262 115.428 75.9021 -115.51 75.9021 -319.331 GPRESSURE: 45276500 -88.2454 -178.694 -181.281 106.34 106.693 -106.488 -127.904 -287.96 -228.235 PRESSAVG: 45276500 -8.76749 86.6857 -17.0082 86.6857 37.542 31.5831 -17.0082 31.5831 -41.7171 GPRESSAVG: 45276500 -8.59935 86.0397 -16.5803 87.2838 37.5832 31.4059 -16.4703 34.1558 -43.0643 TIMING: 45276500 CPU: 23839.8, 0.00839275/step Wall: 23839.8, 0.00839275/step, 11.012 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45276500 1850.7708 10463.4559 6815.2362 88.2816 -67585.7668 -731.6643 0.0000 0.0000 21998.3192 -27101.3674 310.9174 -49099.6866 -26927.5197 310.9627 -93.7169 -69.9290 312522.2695 -4.3142 -4.6935 LDB: ============= START OF LOAD BALANCING ============== 23843.5 LDB: ============== END OF LOAD BALANCING =============== 23843.5 LDB: =============== DONE WITH MIGRATION ================ 23843.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23843.8 LDB: Largest compute 2891 load 0.043362 is 14.4% of average load 0.300134 LDB: Average compute 0.010213 is 3.4% of average load 0.300134 LDB: TIME 23843.8 LOAD: AVG 0.300134 MAX 0.323769 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23843.8 LOAD: AVG 0.300134 MAX 0.323769 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23843.8 LOAD: AVG 0.300134 MAX 0.316635 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23843.8 LDB: =============== DONE WITH MIGRATION ================ 23843.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45277000 -241.596 151.571 118.973 151.571 552.36 105.373 118.973 105.373 -245.513 GPRESSURE: 45277000 -352.105 34.8578 -1.86719 125.951 514.638 69.4858 -16.8784 28.3038 -91.1177 PRESSAVG: 45277000 -51.1183 46.3156 -31.3032 46.3156 41.7219 -0.894906 -31.3032 -0.894906 -5.66702 GPRESSAVG: 45277000 -52.1923 46.4475 -30.4046 44.2905 41.6266 -0.0315935 -31.3878 -1.44531 -4.01402 TIMING: 45277000 CPU: 23844, 0.00843449/step Wall: 23844, 0.00843449/step, 11.0656 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45277000 1763.8217 10470.7710 6891.0170 81.1417 -67737.8547 -505.6003 0.0000 0.0000 22092.8974 -26943.8061 312.2541 -49036.7036 -26770.8917 312.2409 21.7506 23.8052 312329.7331 -5.0211 -4.8599 PRESSURE: 45277500 -427.969 85.4242 -89.2363 85.4242 -534.052 -492.366 -89.2363 -492.366 -31.1261 GPRESSURE: 45277500 -401.767 245.386 -63.0757 42.4726 -546.194 -355.926 -13.9029 -385.812 95.6228 PRESSAVG: 45277500 -1.40735 63.6242 -23.8047 63.6242 -17.3698 66.5622 -23.8047 66.5622 -22.4018 GPRESSAVG: 45277500 -2.62379 65.2679 -23.4566 64.0265 -14.9671 67.5102 -22.4521 66.1661 -21.9682 TIMING: 45277500 CPU: 23848.3, 0.00849149/step Wall: 23848.3, 0.00849149/step, 11.1392 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45277500 1890.7551 10361.7741 6867.1237 87.1322 -67814.2507 -523.5949 0.0000 0.0000 21810.8184 -27320.2420 308.2673 -49131.0604 -27146.4354 310.8030 -331.0492 -284.1129 310890.6050 -13.7263 -13.1863 PRESSURE: 45278000 -451.448 -171.722 -83.5691 -171.722 -10.108 347.913 -83.5691 347.913 254.675 GPRESSURE: 45278000 -319.924 -304.919 -2.91849 -186.116 -118.204 386.619 -89.2526 214.001 203.888 PRESSAVG: 45278000 16.4634 -23.1211 -3.75993 -23.1211 -22.5366 40.7805 -3.75993 40.7805 -3.12007 GPRESSAVG: 45278000 16.9227 -20.7905 -3.81464 -22.9358 -22.3163 44.0279 -2.32789 41.3574 -3.63927 TIMING: 45278000 CPU: 23852.6, 0.00857164/step Wall: 23852.6, 0.00857164/step, 11.2431 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45278000 1863.9526 10332.3288 6889.1197 92.9301 -67805.7992 -727.7456 0.0000 0.0000 21961.2041 -27394.0095 310.3928 -49355.2136 -27216.5715 309.4855 -68.9606 -78.0798 310585.5431 -3.0644 -3.0110 LDB: ============= START OF LOAD BALANCING ============== 23857.1 LDB: ============== END OF LOAD BALANCING =============== 23857.1 LDB: =============== DONE WITH MIGRATION ================ 23857.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23857.4 LDB: Largest compute 3055 load 0.041760 is 13.9% of average load 0.300503 LDB: Average compute 0.010239 is 3.4% of average load 0.300503 LDB: TIME 23857.4 LOAD: AVG 0.300503 MAX 0.324909 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23857.4 LOAD: AVG 0.300503 MAX 0.324909 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23857.4 LOAD: AVG 0.300503 MAX 0.316839 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23857.4 LDB: =============== DONE WITH MIGRATION ================ 23857.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45278500 250.415 367.08 -25.6696 367.08 557.548 -25.7358 -25.6696 -25.7358 169.175 GPRESSURE: 45278500 331.042 207.428 -5.48372 148.986 453.299 74.7073 -124.505 21.8365 272.709 PRESSAVG: 45278500 -10.9588 35.663 4.9793 35.663 -40.6534 8.30096 4.9793 8.30096 -28.3393 GPRESSAVG: 45278500 -11.7111 35.3562 5.75937 33.8815 -42.3156 6.53654 4.53006 6.60567 -27.6777 TIMING: 45278500 CPU: 23856.8, 0.00850822/step Wall: 23856.8, 0.00850822/step, 11.1588 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45278500 1893.7247 10390.7167 6868.8817 92.6246 -68085.8614 -521.3623 0.0000 0.0000 22068.1147 -27293.1613 311.9038 -49361.2759 -27120.1270 310.0992 325.7129 352.3500 310116.2963 -26.6505 -27.2348 PRESSURE: 45279000 145.559 -131.188 -82.2524 -131.188 462.147 -139.743 -82.2524 -139.743 -375.552 GPRESSURE: 45279000 221.519 -347.462 -87.7653 3.91528 449.165 -213.075 -94.6729 -277.56 -459.046 PRESSAVG: 45279000 -38.0362 5.67434 31.5373 5.67434 70.6673 -4.93344 31.5373 -4.93344 -25.2557 GPRESSAVG: 45279000 -37.8361 4.11115 30.7464 6.47985 69.3771 -4.72001 31.9395 -4.49108 -25.5323 TIMING: 45279000 CPU: 23861.1, 0.00846246/step Wall: 23861.1, 0.00846246/step, 11.0976 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45279000 1925.0163 10223.4217 6877.7381 85.6414 -68088.3113 -494.5961 0.0000 0.0000 22087.9513 -27383.1387 312.1842 -49471.0900 -27210.7799 310.7136 77.3846 70.5458 311213.9383 2.4585 2.0029 PRESSURE: 45279500 -27.6646 -185.813 -189.159 -185.813 -133.416 -42.1352 -189.159 -42.1352 -121.854 GPRESSURE: 45279500 11.7845 -122.814 -88.2961 -359.635 107.038 -160.376 -218.181 76.8198 -318.842 PRESSAVG: 45279500 -12.6826 0.0856245 10.7631 0.0856245 -16.0197 -60.196 10.7631 -60.196 -21.2119 GPRESSAVG: 45279500 -12.2934 -1.68123 11.5482 0.161793 -14.2527 -57.9958 11.5348 -61.0217 -21.4691 TIMING: 45279500 CPU: 23865.3, 0.00843729/step Wall: 23865.3, 0.00843729/step, 11.0634 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45279500 1841.4828 10334.2074 6916.4240 85.6062 -67573.7906 -837.3868 0.0000 0.0000 22008.1495 -27225.3075 311.0563 -49233.4569 -27060.2914 309.8346 -94.3116 -66.6734 311467.1530 -16.6381 -16.0051 LDB: ============= START OF LOAD BALANCING ============== 23870.6 LDB: ============== END OF LOAD BALANCING =============== 23870.6 LDB: =============== DONE WITH MIGRATION ================ 23870.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23871 LDB: Largest compute 2942 load 0.043051 is 14.3% of average load 0.300356 LDB: Average compute 0.010221 is 3.4% of average load 0.300356 LDB: TIME 23871 LOAD: AVG 0.300356 MAX 0.324233 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23871 LOAD: AVG 0.300356 MAX 0.324233 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23871 LOAD: AVG 0.300356 MAX 0.316809 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23871 LDB: =============== DONE WITH MIGRATION ================ 23871 Info: useSync: 1 useProxySync: 0 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 131.744 216.187 121.416 216.187 -383.585 -59.6989 121.416 -59.6989 -799.052 GPRESSURE: 45280000 -47.7401 118.706 -17.4257 294.098 -98.9391 -116.884 -48.1811 117.447 -783.357 PRESSAVG: 45280000 -18.2218 -13.2797 -6.65143 -13.2797 -58.4077 15.3856 -6.65143 15.3856 17.4243 GPRESSAVG: 45280000 -16.3155 -13.2093 -5.09016 -14.4466 -59.1094 17.3737 -9.39896 16.5406 14.9863 TIMING: 45280000 CPU: 23869.5, 0.00849892/step Wall: 23869.5, 0.00849892/step, 11.143 hours remaining, 3874.980469 MB of memory 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 1847.1423 10387.2190 6889.3377 85.2218 -67862.4697 -667.0525 0.0000 0.0000 22158.9344 -27161.6669 313.1875 -49320.6013 -26987.6440 310.8206 -350.2977 -310.0122 312042.3009 -19.7350 -20.1462 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45280000 PRESSURE: 45280500 299.266 71.8288 119.308 71.8288 189.464 -377.596 119.308 -377.596 100.416 GPRESSURE: 45280500 341.788 -3.31201 89.9359 -84.3626 293.252 -370.65 -48.2475 -278.65 -22.6894 PRESSAVG: 45280500 3.09824 -8.25209 -9.65423 -8.25209 -19.1877 2.12958 -9.65423 2.12958 -6.50755 GPRESSAVG: 45280500 3.50549 -7.91216 -8.46465 -8.95604 -19.7178 0.491174 -11.8047 1.20512 -4.46049 TIMING: 45280500 CPU: 23873.7, 0.00844148/step Wall: 23873.7, 0.00844148/step, 11.0666 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45280500 1798.3781 10380.1421 6896.4698 84.7767 -67865.6025 -617.0588 0.0000 0.0000 22009.6449 -27313.2497 311.0775 -49322.8946 -27152.9012 311.5382 196.3820 204.1169 309383.8130 -7.5323 -6.8909 PRESSURE: 45281000 360.672 -21.7143 -496.952 -21.7143 -117.662 464.056 -496.952 464.056 552.318 GPRESSURE: 45281000 360.137 158.746 -526.396 -107.132 57.2638 347.378 -157.89 245.003 498.449 PRESSAVG: 45281000 -3.70508 -45.6582 -18.1654 -45.6582 84.13 -6.00034 -18.1654 -6.00034 20.0978 GPRESSAVG: 45281000 -4.36461 -48.3939 -20.6725 -46.2715 82.9035 -6.26919 -16.9808 -5.40213 18.9417 TIMING: 45281000 CPU: 23878, 0.00846397/step Wall: 23878, 0.00846397/step, 11.0949 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45281000 1833.9021 10366.0511 6841.4036 81.7124 -67804.1480 -657.2001 0.0000 0.0000 21892.4463 -27445.8327 309.4210 -49338.2790 -27273.3932 310.1326 265.1093 305.2831 310715.2715 33.5076 32.4935 PRESSURE: 45281500 -32.1152 146.397 -320.248 146.397 450.083 60.0801 -320.248 60.0801 42.0538 GPRESSURE: 45281500 -161.893 -8.56821 -203.451 98.5672 467.142 -85.5535 -286.994 14.128 139.73 PRESSAVG: 45281500 -64.597 -30.4448 -11.627 -30.4448 31.0006 39.2728 -11.627 39.2728 -25.727 GPRESSAVG: 45281500 -64.2244 -32.3345 -11.2925 -30.7527 29.8858 40.1744 -12.4077 39.2496 -25.0869 TIMING: 45281500 CPU: 23882.2, 0.00843474/step Wall: 23882.2, 0.00843474/step, 11.0554 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45281500 1858.9058 10320.7655 6886.0042 88.9263 -67521.8133 -812.7886 0.0000 0.0000 21806.2812 -27373.7188 308.2032 -49180.0001 -27191.1832 309.5474 153.3406 148.3261 311933.9265 -19.7745 -19.8085 LDB: ============= START OF LOAD BALANCING ============== 23884.2 LDB: ============== END OF LOAD BALANCING =============== 23884.2 LDB: =============== DONE WITH MIGRATION ================ 23884.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23884.5 LDB: Largest compute 3195 load 0.044798 is 14.9% of average load 0.300220 LDB: Average compute 0.010212 is 3.4% of average load 0.300220 LDB: TIME 23884.5 LOAD: AVG 0.30022 MAX 0.322323 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23884.5 LOAD: AVG 0.30022 MAX 0.322323 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23884.5 LOAD: AVG 0.30022 MAX 0.316449 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23884.5 LDB: =============== DONE WITH MIGRATION ================ 23884.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45282000 191.962 -48.2679 -80.6444 -48.2679 -187.49 -237.215 -80.6444 -237.215 86.5403 GPRESSURE: 45282000 324.553 -29.0974 -79.0238 -34.7152 -135.478 -327.04 42.9684 -277.842 18.0885 PRESSAVG: 45282000 -6.73916 -39.1823 -16.311 -39.1823 9.83137 15.057 -16.311 15.057 5.28132 GPRESSAVG: 45282000 -4.97532 -36.574 -16.1321 -40.2051 8.97844 15.4964 -15.7584 15.9101 3.55951 TIMING: 45282000 CPU: 23886.4, 0.00845188/step Wall: 23886.4, 0.00845188/step, 11.0767 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45282000 1832.6362 10296.6521 6824.2711 84.0383 -67861.8494 -444.2476 0.0000 0.0000 22120.8639 -27147.6355 312.6494 -49268.4994 -26978.4048 310.7307 30.3373 69.0544 312664.0330 2.7912 2.5209 PRESSURE: 45282500 -359.943 -205.145 -169.29 -205.145 308.564 423.622 -169.29 423.622 200.369 GPRESSURE: 45282500 -296.214 -347.369 -365.774 -279.503 356.125 458.811 -111.72 287.505 151.515 PRESSAVG: 45282500 -14.861 -2.50531 -31.2683 -2.50531 4.18667 30.0429 -31.2683 30.0429 -29.9522 GPRESSAVG: 45282500 -14.4913 -5.05936 -32.174 -1.17236 5.53045 29.5069 -32.6663 28.749 -31.7653 TIMING: 45282500 CPU: 23890.6, 0.0084146/step Wall: 23890.6, 0.00841459/step, 11.0266 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45282500 1883.7251 10401.0733 6831.4763 88.8624 -67587.7836 -653.9387 0.0000 0.0000 22211.2939 -26825.2915 313.9275 -49036.5854 -26653.7278 312.0311 49.6633 70.4754 311825.1746 -13.5422 -13.5754 PRESSURE: 45283000 294.83 -214.762 -32.8049 -214.762 860.534 -163.633 -32.8049 -163.633 675.746 GPRESSURE: 45283000 525.018 -124.409 -27.8708 -267.246 790.416 -394.662 -182.3 -124.416 534.81 PRESSAVG: 45283000 -41.5597 -4.29285 57.8376 -4.29285 32.9687 3.43941 57.8376 3.43941 1.90016 GPRESSAVG: 45283000 -41.8006 -4.07363 57.6721 -4.87275 31.6758 1.75269 57.5593 6.47382 3.09471 TIMING: 45283000 CPU: 23894.8, 0.00843052/step Wall: 23894.8, 0.00843052/step, 11.0463 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45283000 1819.8738 10405.0011 6794.1181 71.5409 -67527.6767 -647.6702 0.0000 0.0000 21919.9853 -27164.8277 309.8102 -49084.8130 -26990.2489 312.3558 610.3701 616.7478 312592.8423 -2.2303 -2.3434 LDB: ============= START OF LOAD BALANCING ============== 23897.7 LDB: ============== END OF LOAD BALANCING =============== 23897.7 LDB: =============== DONE WITH MIGRATION ================ 23897.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23898 LDB: Largest compute 87 load 0.040306 is 13.4% of average load 0.299989 LDB: Average compute 0.010239 is 3.4% of average load 0.299989 LDB: TIME 23898 LOAD: AVG 0.299989 MAX 0.324757 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23898 LOAD: AVG 0.299989 MAX 0.324757 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23898 LOAD: AVG 0.299989 MAX 0.316447 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23898 LDB: =============== DONE WITH MIGRATION ================ 23898 Info: useSync: 1 useProxySync: 0 PRESSURE: 45283500 315.083 227.498 216.8 227.498 -55.4196 -65.9612 216.8 -65.9612 1021.29 GPRESSURE: 45283500 312.116 387.19 218.96 61.5623 -82.9329 -19.8661 90.8339 -249.905 1009.18 PRESSAVG: 45283500 -78.116 -40.1663 24.0167 -40.1663 34.1134 -49.483 24.0167 -49.483 -11.1029 GPRESSAVG: 45283500 -80.2405 -38.1976 24.3557 -38.8923 35.4426 -49.0853 26.7412 -52.3192 -11.5738 TIMING: 45283500 CPU: 23899.1, 0.00841584/step Wall: 23899.1, 0.00841584/step, 11.0259 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45283500 1864.1248 10343.9354 6922.1920 91.3576 -67843.4023 -560.3287 0.0000 0.0000 21944.2750 -27237.8462 310.1535 -49182.1211 -27073.5321 310.9483 426.9836 412.7887 310410.3872 -18.3685 -18.7906 PRESSURE: 45284000 -397.124 133.366 154.199 133.366 203.107 253.988 154.199 253.988 -401.449 GPRESSURE: 45284000 -172.204 -67.6626 375.494 198.466 -62.2245 255.876 38.7413 390.053 -328.568 PRESSAVG: 45284000 -67.6287 10.0471 -45.9847 10.0471 129.374 -69.6894 -45.9847 -69.6894 11.2584 GPRESSAVG: 45284000 -69.6393 11.8145 -46.2083 8.85623 130.234 -70.7581 -47.0467 -69.2492 10.5168 TIMING: 45284000 CPU: 23903.3, 0.00844817/step Wall: 23903.3, 0.00844817/step, 11.0671 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45284000 1892.2527 10286.3377 6859.1457 74.9390 -67720.3309 -701.3276 0.0000 0.0000 21969.1082 -27339.8751 310.5045 -49308.9834 -27169.0083 310.7437 -198.4887 -187.6656 310984.8143 24.3345 23.7037 PRESSURE: 45284500 2.19903 -477.028 -54.3344 -477.028 528.246 -9.40564 -54.3344 -9.40564 96.6905 GPRESSURE: 45284500 197.668 -317.208 -109.348 -333.457 425.85 154.097 -159.073 -53.1001 42.0167 PRESSAVG: 45284500 -51.9413 50.1969 34.9931 50.1969 96.9708 -30.195 34.9931 -30.195 -5.59794 GPRESSAVG: 45284500 -50.3432 48.9621 35.6613 51.346 95.8528 -28.3596 35.228 -31.1716 -7.07533 TIMING: 45284500 CPU: 23907.5, 0.00845934/step Wall: 23907.5, 0.00845934/step, 11.0806 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45284500 1886.3575 10365.8699 6827.6881 77.3293 -67968.4648 -556.7679 0.0000 0.0000 21840.4030 -27527.5849 308.6854 -49367.9879 -27359.6789 309.9668 209.0450 221.8446 311090.4329 13.1439 12.8114 LDB: ============= START OF LOAD BALANCING ============== 23911.2 LDB: ============== END OF LOAD BALANCING =============== 23911.2 LDB: =============== DONE WITH MIGRATION ================ 23911.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23911.5 LDB: Largest compute 145 load 0.041448 is 13.8% of average load 0.300257 LDB: Average compute 0.010220 is 3.4% of average load 0.300257 LDB: TIME 23911.5 LOAD: AVG 0.300257 MAX 0.326435 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23911.5 LOAD: AVG 0.300257 MAX 0.326435 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23911.5 LOAD: AVG 0.300257 MAX 0.316764 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23911.5 LDB: =============== DONE WITH MIGRATION ================ 23911.5 Info: useSync: 1 useProxySync: 0 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 449.715 3.71038 -291.827 3.71038 145.869 69.4353 -291.827 69.4353 638.482 GPRESSURE: 45285000 387.595 -222 38.2694 90.0428 216.023 -14.7796 -153.38 144.49 693.991 PRESSAVG: 45285000 -7.84616 -7.55815 1.85099 -7.55815 21.5596 40.8723 1.85099 40.8723 -12.6195 GPRESSAVG: 45285000 -7.75741 -6.46614 2.98788 -6.56403 23.8869 39.8884 0.783299 38.4155 -12.9514 TIMING: 45285000 CPU: 23911.8, 0.0085027/step Wall: 23911.8, 0.0085027/step, 11.1362 hours remaining, 3874.980469 MB of memory 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 1858.0400 10181.1947 6780.6451 81.2404 -67950.4208 -497.9375 0.0000 0.0000 22006.5545 -27540.6836 311.0338 -49547.2381 -27366.9076 310.5159 411.3553 432.5362 310009.7170 0.3647 1.0594 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45285000 PRESSURE: 45285500 89.4753 91.0215 289.233 91.0215 -63.1383 -134.882 289.233 -134.882 148.161 GPRESSURE: 45285500 356.46 59.4019 284.499 -8.52663 -196.666 -66.2839 126.173 -110.152 80.5213 PRESSAVG: 45285500 15.4519 -26.2201 7.73686 -26.2201 21.7316 20.9963 7.73686 20.9963 4.47901 GPRESSAVG: 45285500 15.1685 -26.7913 4.86569 -27.2823 23.2537 22.0394 7.98147 21.7288 3.64781 TIMING: 45285500 CPU: 23916.1, 0.00859751/step Wall: 23916.1, 0.00859751/step, 11.2592 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45285500 1814.8640 10312.7778 6858.7578 77.8927 -68101.2124 -589.6505 0.0000 0.0000 21998.3190 -27628.2516 310.9174 -49626.5706 -27456.8981 309.4468 58.1660 80.1053 310181.8420 13.8875 14.0233 PRESSURE: 45286000 -2.26973 186.473 -363.856 186.473 154.367 44.7172 -363.856 44.7172 10.4257 GPRESSURE: 45286000 -12.7833 223.484 -376.066 4.06523 323.567 -72.7748 -315.08 -43.5717 15.3285 PRESSAVG: 45286000 -75.2922 6.31239 -61.7962 6.31239 107.936 24.0462 -61.7962 24.0462 26.1212 GPRESSAVG: 45286000 -76.7502 6.6577 -60.8885 6.781 108.061 23.2016 -62.1887 23.9307 26.2992 TIMING: 45286000 CPU: 23920.3, 0.00855966/step Wall: 23920.3, 0.00855966/step, 11.2084 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45286000 1829.4505 10248.8843 6867.4704 86.9778 -67928.1741 -743.1513 0.0000 0.0000 22123.0092 -27515.5332 312.6797 -49638.5424 -27340.6114 310.0550 54.1743 108.7040 309579.9137 19.5883 19.2032 LDB: ============= START OF LOAD BALANCING ============== 23924.8 LDB: ============== END OF LOAD BALANCING =============== 23924.8 LDB: =============== DONE WITH MIGRATION ================ 23924.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23925.2 LDB: Largest compute 145 load 0.041651 is 13.8% of average load 0.301259 LDB: Average compute 0.010273 is 3.4% of average load 0.301259 LDB: TIME 23925.2 LOAD: AVG 0.301259 MAX 0.328834 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23925.2 LOAD: AVG 0.301259 MAX 0.328834 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23925.2 LOAD: AVG 0.301259 MAX 0.317688 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23925.2 LDB: =============== DONE WITH MIGRATION ================ 23925.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45286500 315.765 469.734 -436.243 469.734 -28.2868 71.4611 -436.243 71.4611 -368.521 GPRESSURE: 45286500 322.694 600.124 -199.507 457.727 7.39764 -121.356 -427.31 -167.957 -410.643 PRESSAVG: 45286500 -17.84 -43.3933 -77.3899 -43.3933 23.486 -1.86068 -77.3899 -1.86068 21.0854 GPRESSAVG: 45286500 -15.6198 -42.1359 -75.9313 -42.5882 22.2125 -3.13331 -75.8238 -1.1149 21.3001 TIMING: 45286500 CPU: 23924.6, 0.00853058/step Wall: 23924.6, 0.00853058/step, 11.1691 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45286500 1857.5948 10323.9088 6828.3538 83.7416 -68022.5605 -662.2848 0.0000 0.0000 21974.3011 -27616.9452 310.5779 -49591.2463 -27437.6019 309.3579 -27.0143 -26.8507 310824.0135 8.9105 9.2976 PRESSURE: 45287000 134.895 184.193 -295.493 184.193 505.802 -71.7265 -295.493 -71.7265 86.538 GPRESSURE: 45287000 220.177 265.526 -243 12.3519 512.839 -218.528 -358.923 7.01627 128.389 PRESSAVG: 45287000 -34.6327 -63.6547 1.42013 -63.6547 52.5222 72.7399 1.42013 72.7399 -5.27956 GPRESSAVG: 45287000 -36.1883 -65.4422 0.629837 -62.7138 53.6654 73.0002 0.602118 73.1161 -2.99354 TIMING: 45287000 CPU: 23928.8, 0.00846808/step Wall: 23928.8, 0.00846808/step, 11.0861 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45287000 1843.9572 10348.4359 6822.0718 80.5957 -68162.2099 -549.7969 0.0000 0.0000 22006.6099 -27610.3364 311.0346 -49616.9463 -27439.5985 310.0668 242.4118 287.1351 309234.9724 4.2033 4.8278 PRESSURE: 45287500 -21.9725 138.343 -110.179 138.343 -261.871 35.8922 -110.179 35.8922 326.242 GPRESSURE: 45287500 61.9333 200.901 -275.638 25.0033 -199.31 7.7613 -86.9935 82.0255 248.955 PRESSAVG: 45287500 -84.0646 -14.9615 -90.7114 -14.9615 39.4483 -56.9041 -90.7114 -56.9041 -6.12448 GPRESSAVG: 45287500 -81.399 -17.7693 -89.6766 -14.9279 36.907 -54.9223 -90.6264 -58.0677 -5.60403 TIMING: 45287500 CPU: 23933.1, 0.00851262/step Wall: 23933.1, 0.00851262/step, 11.1433 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45287500 1851.9280 10300.8459 6794.3063 85.6085 -67869.3681 -569.4195 0.0000 0.0000 21883.1521 -27522.9468 309.2896 -49406.0989 -27346.0881 309.5030 14.1330 37.1926 310276.9679 -16.9136 -16.6987 LDB: ============= START OF LOAD BALANCING ============== 23938.4 LDB: ============== END OF LOAD BALANCING =============== 23938.4 LDB: =============== DONE WITH MIGRATION ================ 23938.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23938.8 LDB: Largest compute 3191 load 0.042234 is 14.0% of average load 0.301162 LDB: Average compute 0.010295 is 3.4% of average load 0.301162 LDB: TIME 23938.8 LOAD: AVG 0.301162 MAX 0.330934 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23938.8 LOAD: AVG 0.301162 MAX 0.330934 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23938.8 LOAD: AVG 0.301162 MAX 0.317419 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23938.8 LDB: =============== DONE WITH MIGRATION ================ 23938.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45288000 147.237 -89.0074 159.402 -89.0074 -617.679 447.261 159.402 447.261 -83.0588 GPRESSURE: 45288000 81.2711 -27.5162 77.5965 -20.301 -540.572 391.749 -98.3904 405.263 -98.908 PRESSAVG: 45288000 -3.7501 -40.6503 -29.9597 -40.6503 19.1444 0.959242 -29.9597 0.959242 -6.69989 GPRESSAVG: 45288000 -5.26149 -39.4414 -31.2619 -39.9894 19.6898 1.18966 -28.8999 1.12088 -5.40774 TIMING: 45288000 CPU: 23937.3, 0.00847946/step Wall: 23937.3, 0.00847946/step, 11.0987 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45288000 1843.9245 10338.9643 6876.1487 83.5118 -67724.4758 -791.1120 0.0000 0.0000 21913.4314 -27459.6071 309.7176 -49373.0385 -27289.6914 309.5358 -184.5004 -186.0695 310389.7479 2.8981 3.0069 PRESSURE: 45288500 226.249 -206.088 -295.171 -206.088 -295.752 325.788 -295.171 325.788 -279.732 GPRESSURE: 45288500 73.5864 -462.939 -221.715 -153.287 -250.534 346.407 -355.764 119.859 -174.661 PRESSAVG: 45288500 -25.5077 -42.8923 -46.6422 -42.8923 -34.764 17.4164 -46.6422 17.4164 25.1348 GPRESSAVG: 45288500 -25.193 -41.6894 -45.8929 -41.1243 -34.1323 19.1323 -47.6355 16.8469 23.5849 TIMING: 45288500 CPU: 23941.6, 0.00844724/step Wall: 23941.6, 0.00844724/step, 11.0553 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45288500 1863.9626 10381.5759 6905.3720 86.6933 -67757.5628 -762.8972 0.0000 0.0000 21772.6122 -27510.2440 307.7273 -49282.8563 -27345.6626 309.3404 -116.4116 -117.2029 309362.3240 -11.7123 -11.9135 PRESSURE: 45289000 219.246 13.2149 148.087 13.2149 328.434 -301.086 148.087 -301.086 -42.0706 GPRESSURE: 45289000 269.006 45.3522 141.033 18.9974 290.943 -284.791 180.857 -292.308 -16.0631 PRESSAVG: 45289000 -0.189764 -59.5365 -51.8248 -59.5365 -20.6061 46.9007 -51.8248 46.9007 16.9634 GPRESSAVG: 45289000 2.86723 -59.4574 -51.1755 -60.3102 -20.6004 46.4908 -49.2648 45.9429 16.0472 TIMING: 45289000 CPU: 23945.8, 0.00844736/step Wall: 23945.8, 0.00844736/step, 11.0543 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45289000 1857.9031 10402.7557 6872.6091 95.6760 -67635.6054 -818.0854 0.0000 0.0000 22122.0991 -27102.6477 312.6668 -49224.7468 -26930.3123 311.1355 168.5363 181.2952 311212.6900 -1.2775 -0.5620 PRESSURE: 45289500 208.152 -437.564 -49.7047 -437.564 -1.95033 -201.413 -49.7047 -201.413 292.555 GPRESSURE: 45289500 295.515 -522.117 -144.68 -407.807 -73.6918 -303.312 -173.448 -347.413 288.914 PRESSAVG: 45289500 -1.85743 -53.6085 -51.9394 -53.6085 15.2484 -38.3865 -51.9394 -38.3865 18.7414 GPRESSAVG: 45289500 0.662434 -53.8883 -52.8582 -53.4705 12.4848 -40.4547 -52.0579 -41.8189 20.2885 TIMING: 45289500 CPU: 23950, 0.00842603/step Wall: 23950, 0.00842603/step, 11.0252 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45289500 1901.0798 10469.8693 6822.2722 78.4287 -67734.6770 -693.9998 0.0000 0.0000 22030.5496 -27126.4772 311.3729 -49157.0268 -26962.0569 312.2854 166.2522 170.2457 311486.4196 10.7108 11.1453 LDB: ============= START OF LOAD BALANCING ============== 23952 LDB: ============== END OF LOAD BALANCING =============== 23952 LDB: =============== DONE WITH MIGRATION ================ 23952 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23952.3 LDB: Largest compute 2961 load 0.041902 is 13.9% of average load 0.301373 LDB: Average compute 0.010256 is 3.4% of average load 0.301373 LDB: TIME 23952.3 LOAD: AVG 0.301373 MAX 0.326209 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23952.3 LOAD: AVG 0.301373 MAX 0.326209 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23952.3 LOAD: AVG 0.301373 MAX 0.317903 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23952.3 LDB: =============== DONE WITH MIGRATION ================ 23952.3 Info: useSync: 1 useProxySync: 0 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 30.4576 -26.7258 390.772 -26.7258 217.804 403.678 390.772 403.678 550.939 GPRESSURE: 45290000 165.041 -158.097 271.574 -115.538 139.044 525.821 420.714 396.451 540.064 PRESSAVG: 45290000 18.9198 4.61456 -2.07873 4.61456 31.6753 12.2205 -2.07873 12.2205 -1.10283 GPRESSAVG: 45290000 19.0099 4.94906 -1.65619 1.42574 30.0234 14.089 -2.13056 12.6848 -1.82417 TIMING: 45290000 CPU: 23954.2, 0.00849642/step Wall: 23954.2, 0.00849642/step, 11.1161 hours remaining, 3874.980469 MB of memory 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 1859.6743 10307.8746 6880.1683 77.9176 -67860.6216 -500.6028 0.0000 0.0000 21995.3814 -27240.2082 310.8759 -49235.5896 -27070.8089 310.6190 266.4004 281.3831 310649.2908 16.4974 15.7364 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45290000 PRESSURE: 45290500 602.282 108.703 37.3714 108.703 -71.8774 -535.327 37.3714 -535.327 872.482 GPRESSURE: 45290500 436.906 41.5851 75.347 217.74 149.606 -426.134 22.6702 -351.247 822.456 PRESSAVG: 45290500 -28.5502 -76.5198 -26.9427 -76.5198 56.43 87.9298 -26.9427 87.9298 8.64953 GPRESSAVG: 45290500 -29.2733 -76.8291 -26.4251 -76.8455 55.7025 88.3013 -26.307 87.0981 9.35845 TIMING: 45290500 CPU: 23958.5, 0.00849608/step Wall: 23958.5, 0.00849608/step, 11.1145 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45290500 1842.8074 10271.3345 6858.2685 75.8482 -67895.6379 -565.9077 0.0000 0.0000 22128.6279 -27284.6592 312.7591 -49413.2871 -27109.2531 311.3521 467.6288 469.6557 310869.0141 12.1764 11.9292 PRESSURE: 45291000 317.658 60.5791 -13.3455 60.5791 -558.299 166.991 -13.3455 166.991 71.4765 GPRESSURE: 45291000 254.544 44.949 -131.943 -53.2284 -303.276 7.93416 -29.512 199.214 -40.7387 PRESSAVG: 45291000 -29.5945 -31.6578 -32.5859 -31.6578 38.1021 -2.81198 -32.5859 -2.81198 21.1945 GPRESSAVG: 45291000 -28.5106 -31.9973 -30.8196 -33.7149 38.6351 -2.84137 -34.9061 -3.95572 20.6674 TIMING: 45291000 CPU: 23962.7, 0.00842737/step Wall: 23962.7, 0.00842737/step, 11.0235 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45291000 1904.0193 10256.6909 6910.5976 84.0759 -67636.8777 -881.5524 0.0000 0.0000 21896.7367 -27466.3098 309.4816 -49363.0465 -27302.1893 309.7226 -56.3883 -29.8235 310444.9704 9.9007 10.2640 LDB: ============= START OF LOAD BALANCING ============== 23965.5 LDB: ============== END OF LOAD BALANCING =============== 23965.5 LDB: =============== DONE WITH MIGRATION ================ 23965.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23965.9 LDB: Largest compute 1114 load 0.041373 is 13.8% of average load 0.300643 LDB: Average compute 0.010255 is 3.4% of average load 0.300643 LDB: TIME 23965.9 LOAD: AVG 0.300643 MAX 0.324076 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23965.9 LOAD: AVG 0.300643 MAX 0.324076 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23965.9 LOAD: AVG 0.300643 MAX 0.316913 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23965.9 LDB: =============== DONE WITH MIGRATION ================ 23965.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45291500 -338.951 329.926 81.9095 329.926 -264.306 128.848 81.9095 128.848 -16.2314 GPRESSURE: 45291500 -433.22 326.908 102.826 594.778 -154.577 156.948 63.4411 290.917 23.5908 PRESSAVG: 45291500 -21.8484 37.6032 -41.1231 37.6032 -45.3355 27.7891 -41.1231 27.7891 6.30503 GPRESSAVG: 45291500 -22.1346 36.9268 -42.1384 37.6354 -45.6667 29.2082 -37.1082 29.4822 7.07409 TIMING: 45291500 CPU: 23967, 0.00851807/step Wall: 23967, 0.00851806/step, 11.1409 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45291500 1941.1912 10288.9755 6846.4280 87.9062 -68048.9400 -472.3384 0.0000 0.0000 21995.6428 -27361.1347 310.8796 -49356.7775 -27186.4066 309.9970 -206.4962 -188.0688 311676.4568 -20.2930 -20.2424 PRESSURE: 45292000 -716.211 73.1746 -401.422 73.1746 38.3642 -259.631 -401.422 -259.631 -529.997 GPRESSURE: 45292000 -702.596 1.1717 -386.926 148.105 3.25559 -314.758 -347.247 -313.194 -422.365 PRESSAVG: 45292000 -25.0807 -40.343 -50.9757 -40.343 85.1973 22.1289 -50.9757 22.1289 -2.89482 GPRESSAVG: 45292000 -25.465 -40.9757 -48.7351 -41.1521 84.4479 22.9565 -49.4255 22.5109 -4.33312 TIMING: 45292000 CPU: 23971.2, 0.0084908/step Wall: 23971.2, 0.0084908/step, 11.1041 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45292000 1842.5955 10402.6438 6815.2902 82.0297 -67900.7147 -644.2757 0.0000 0.0000 22019.6517 -27382.7794 311.2189 -49402.4312 -27220.8957 310.3626 -402.6143 -373.9018 313001.4710 19.0739 18.2166 PRESSURE: 45292500 428.816 314.655 382.919 314.655 266.271 7.03082 382.919 7.03082 220.714 GPRESSURE: 45292500 394.891 108.573 453.807 292.864 406.101 87.0178 226.336 47.9015 171.112 PRESSAVG: 45292500 -100.956 -16.3435 29.1263 -16.3435 90.5933 9.21741 29.1263 9.21741 4.8277 GPRESSAVG: 45292500 -101.465 -13.9038 29.6034 -14.9809 91.6235 7.05597 30.1326 8.18127 3.46489 TIMING: 45292500 CPU: 23975.4, 0.00847819/step Wall: 23975.4, 0.00847819/step, 11.0864 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45292500 1860.4437 10449.2131 6855.6478 93.4179 -68186.7843 -503.0330 0.0000 0.0000 21878.4505 -27552.6444 309.2232 -49431.0949 -27390.6739 309.3487 305.2669 324.0350 311264.4085 -1.8449 -2.1257 LDB: ============= START OF LOAD BALANCING ============== 23979.1 LDB: ============== END OF LOAD BALANCING =============== 23979.1 LDB: =============== DONE WITH MIGRATION ================ 23979.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23979.4 LDB: Largest compute 89 load 0.042676 is 14.2% of average load 0.301294 LDB: Average compute 0.010260 is 3.4% of average load 0.301294 LDB: TIME 23979.4 LOAD: AVG 0.301294 MAX 0.324473 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23979.4 LOAD: AVG 0.301294 MAX 0.324473 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23979.4 LOAD: AVG 0.301294 MAX 0.317326 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23979.5 LDB: =============== DONE WITH MIGRATION ================ 23979.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45293000 -300.586 58.8956 -251.129 58.8956 151.472 284.818 -251.129 284.818 486.172 GPRESSURE: 45293000 -455.718 134.253 -107.934 98.3412 451.545 541.828 -412.938 27.7329 410.262 PRESSAVG: 45293000 -88.1649 -71.3505 -10.6275 -71.3505 84.0659 36.5681 -10.6275 36.5681 -11.6041 GPRESSAVG: 45293000 -86.7445 -71.0629 -10.4797 -70.226 85.1744 37.5611 -11.1306 37.9035 -11.066 TIMING: 45293000 CPU: 23979.7, 0.00847689/step Wall: 23979.7, 0.00847689/step, 11.0835 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45293000 1904.4836 10307.7660 6853.2157 87.8780 -67983.0600 -525.3761 0.0000 0.0000 21822.0693 -27533.0235 308.4263 -49355.0928 -27370.1197 309.6961 112.3527 135.3632 310115.6606 -5.2344 -4.2120 PRESSURE: 45293500 9.17776 54.0336 138.602 54.0336 193.202 -59.1657 138.602 -59.1657 -38.6562 GPRESSURE: 45293500 6.40895 96.195 29.3454 19.6819 163.309 -132.364 24.3835 34.1749 -42.3624 PRESSAVG: 45293500 -60.5288 -51.2159 -26.9155 -51.2159 13.8345 -16.7632 -26.9155 -16.7632 14.6828 GPRESSAVG: 45293500 -61.0837 -51.4705 -29.5329 -53.114 13.6401 -18.2257 -26.7693 -13.6161 14.7312 TIMING: 45293500 CPU: 23983.9, 0.0084262/step Wall: 23983.9, 0.0084262/step, 11.0161 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45293500 1927.3078 10348.0235 6858.4733 79.1608 -68051.0321 -724.1588 0.0000 0.0000 21977.8082 -27584.4173 310.6275 -49562.2255 -27409.7670 309.4809 54.5746 42.4520 311224.6114 -10.6705 -10.9041 PRESSURE: 45294000 -628.005 71.4469 194.578 71.4469 1.32828 -19.375 194.578 -19.375 -264.332 GPRESSURE: 45294000 -635.124 -58.7201 260.498 154.353 -59.6617 6.72879 14.1878 17.3974 -156.723 PRESSAVG: 45294000 -38.93 -16.7498 -30.6382 -16.7498 69.3158 9.16559 -30.6382 9.16559 -20.1846 GPRESSAVG: 45294000 -38.1192 -17.2083 -29.1935 -13.0736 67.2397 9.12081 -31.0573 8.21526 -20.0883 TIMING: 45294000 CPU: 23988.1, 0.00846037/step Wall: 23988.1, 0.00846037/step, 11.0596 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45294000 1858.5236 10334.2885 6838.7485 78.2377 -67673.6822 -736.0651 0.0000 0.0000 21994.6119 -27305.3370 310.8650 -49299.9490 -27126.8960 309.5481 -297.0028 -283.8364 310392.1382 3.4004 3.0108 LDB: ============= START OF LOAD BALANCING ============== 23992.6 LDB: ============== END OF LOAD BALANCING =============== 23992.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23992.6 LDB: ============= START OF LOAD BALANCING ============== 23993 LDB: Largest compute 1114 load 0.043861 is 14.6% of average load 0.300843 LDB: Average compute 0.010217 is 3.4% of average load 0.300843 LDB: TIME 23993 LOAD: AVG 0.300843 MAX 0.32155 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 23993 LOAD: AVG 0.300843 MAX 0.32155 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 23993 LOAD: AVG 0.300843 MAX 0.316644 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 23993 LDB: =============== DONE WITH MIGRATION ================ 23993 Info: useSync: 1 useProxySync: 0 PRESSURE: 45294500 -80.7429 -76.4386 173.508 -76.4386 659.427 158.031 173.508 158.031 68.5443 GPRESSURE: 45294500 -91.2136 -54.0218 11.4235 61.8892 725.974 321.627 48.9967 -1.19799 93.4701 PRESSAVG: 45294500 -29.4524 -10.8317 53.6345 -10.8317 52.7456 18.8893 53.6345 18.8893 -11.3939 GPRESSAVG: 45294500 -28.8158 -11.46 51.5576 -10.2693 52.5808 18.8164 55.2063 22.6894 -10.8851 TIMING: 45294500 CPU: 23992.4, 0.00849292/step Wall: 23992.4, 0.00849292/step, 11.101 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45294500 1847.5975 10397.7062 6868.3275 84.7984 -68132.1790 -517.2779 0.0000 0.0000 21968.8806 -27482.1467 310.5013 -49451.0273 -27304.4607 310.6598 215.7428 242.7436 310967.9905 3.9664 4.2933 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 -468.022 -371.144 -380.146 -371.144 -218.716 52.1793 -380.146 52.1793 24.9023 GPRESSURE: 45295000 -428.22 -319.74 -81.1945 -393.481 -125.02 147.473 -464.3 -113.415 -68.6307 PRESSAVG: 45295000 -33.9034 -0.916514 -30.2892 -0.916514 75.2498 4.49118 -30.2892 4.49118 -19.8396 GPRESSAVG: 45295000 -36.5463 -1.60179 -30.0717 1.0493 75.9953 5.85591 -31.2503 3.92668 -20.3457 TIMING: 45295000 CPU: 23996.6, 0.0084603/step Wall: 23996.6, 0.0084603/step, 11.0571 hours remaining, 3874.980469 MB of memory 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 1839.3694 10381.6863 6858.5117 83.5252 -67610.3214 -734.7874 0.0000 0.0000 21922.4324 -27259.5839 309.8448 -49182.0163 -27092.7137 310.3692 -220.6117 -207.2902 311397.1171 7.1689 6.3678 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45295000 PRESSURE: 45295500 34.6351 9.09053 -238.209 9.09053 800.11 350.709 -238.209 350.709 449.557 GPRESSURE: 45295500 148.998 16.7349 -261.547 -10.7953 744.294 338.115 -368.417 337.635 454.542 PRESSAVG: 45295500 -65.0223 -24.226 -59.2396 -24.226 39.0731 -22.6433 -59.2396 -22.6433 -22.3349 GPRESSAVG: 45295500 -65.9752 -22.4359 -60.3212 -24.9335 39.0381 -24.2445 -60.6441 -24.119 -22.5004 TIMING: 45295500 CPU: 24000.8, 0.00848297/step Wall: 24000.8, 0.00848297/step, 11.0856 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45295500 1827.6873 10285.7849 6899.6082 75.7067 -67650.2677 -764.1541 0.0000 0.0000 21780.0807 -27545.5540 307.8329 -49325.6347 -27376.1354 309.2374 428.1006 449.2781 310860.7592 -16.0947 -16.4792 LDB: ============= START OF LOAD BALANCING ============== 24006.2 LDB: ============== END OF LOAD BALANCING =============== 24006.2 LDB: =============== DONE WITH MIGRATION ================ 24006.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24006.5 LDB: Largest compute 1378 load 0.043100 is 14.4% of average load 0.299123 LDB: Average compute 0.010221 is 3.4% of average load 0.299123 LDB: TIME 24006.5 LOAD: AVG 0.299123 MAX 0.323366 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24006.5 LOAD: AVG 0.299123 MAX 0.323366 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24006.5 LOAD: AVG 0.299123 MAX 0.315269 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24006.5 LDB: =============== DONE WITH MIGRATION ================ 24006.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45296000 -97.7568 72.0178 -37.4001 72.0178 583.766 171.212 -37.4001 171.212 339.785 GPRESSURE: 45296000 3.47716 88.9869 -160.445 -44.3051 603.694 141.201 -234.885 214.024 320.606 PRESSAVG: 45296000 -22.0067 -78.9169 -5.24869 -78.9169 10.4597 16.4673 -5.24869 16.4673 7.48452 GPRESSAVG: 45296000 -19.996 -80.1062 -5.15521 -79.6956 11.8716 16.2701 -3.6423 19.8144 3.88866 TIMING: 45296000 CPU: 24005.1, 0.00846574/step Wall: 24005.1, 0.00846574/step, 11.0619 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45296000 1837.5583 10301.0583 6833.7314 81.4961 -67781.5341 -609.5754 0.0000 0.0000 21908.1763 -27429.0891 309.6433 -49337.2654 -27261.5412 309.0982 275.2648 309.2591 311280.5096 -1.3542 -1.4119 PRESSURE: 45296500 -382.391 -66.8297 39.6777 -66.8297 51.9959 143.385 39.6777 143.385 78.3155 GPRESSURE: 45296500 -266.312 -107.378 16.9348 -130.54 -37.6249 24.9899 -92.2373 135.516 42.9267 PRESSAVG: 45296500 -55.6978 -50.7617 -17.8232 -50.7617 15.5779 14.9912 -17.8232 14.9912 1.05013 GPRESSAVG: 45296500 -56.9808 -49.6035 -18.0793 -51.133 15.0668 15.9284 -17.3455 14.5143 2.17089 TIMING: 45296500 CPU: 24009.3, 0.00842448/step Wall: 24009.3, 0.00842448/step, 11.0068 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45296500 1877.5635 10327.3236 6837.5379 87.2976 -67951.0612 -530.7771 0.0000 0.0000 22024.6905 -27327.4252 311.2901 -49352.1157 -27153.8452 309.8971 -84.0264 -87.0034 310641.6413 -13.0232 -13.2477 PRESSURE: 45297000 -143.966 3.37691 -29.6552 3.37691 -370.749 -21.8225 -29.6552 -21.8225 -154.675 GPRESSURE: 45297000 -336.84 177.425 -243.482 -168.004 -225.305 26.0795 -180.381 118.842 -67.4182 PRESSAVG: 45297000 -59.2484 -21.0235 1.76076 -21.0235 53.6626 33.1327 1.76076 33.1327 28.3177 GPRESSAVG: 45297000 -60.5747 -20.9471 -0.745078 -19.7585 53.7313 32.8021 1.93145 31.6504 29.0902 TIMING: 45297000 CPU: 24013.5, 0.00847025/step Wall: 24013.5, 0.00847025/step, 11.0654 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45297000 1852.0062 10429.6790 6875.1315 83.7925 -67805.4967 -676.5545 0.0000 0.0000 21999.1094 -27242.3326 310.9285 -49241.4420 -27069.9001 310.5013 -223.1300 -209.8544 310801.6002 7.5773 7.4156 PRESSURE: 45297500 -29.2879 -69.4003 -122.56 -69.4003 -77.4932 176.045 -122.56 176.045 -551.43 GPRESSURE: 45297500 -6.84879 -70.9476 -186.5 -206.536 -131.474 85.3187 233.683 126.478 -503.652 PRESSAVG: 45297500 -74.2501 -19.1741 -9.57279 -19.1741 68.8051 25.8961 -9.57279 25.8961 -67.0914 GPRESSAVG: 45297500 -73.8708 -17.4983 -8.37947 -20.1005 68.7348 24.856 -7.91836 25.7821 -67.6842 TIMING: 45297500 CPU: 24017.7, 0.00844516/step Wall: 24017.7, 0.00844516/step, 11.0315 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45297500 1895.6441 10365.7939 6794.8588 84.4868 -67558.8180 -813.9507 0.0000 0.0000 22014.3297 -27217.6554 311.1437 -49231.9851 -27042.7590 310.9506 -219.4037 -213.9916 311352.8082 -24.1788 -24.2734 LDB: ============= START OF LOAD BALANCING ============== 24019.7 LDB: ============== END OF LOAD BALANCING =============== 24019.7 LDB: =============== DONE WITH MIGRATION ================ 24019.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24020.1 LDB: Largest compute 87 load 0.043302 is 14.3% of average load 0.302452 LDB: Average compute 0.010282 is 3.4% of average load 0.302452 LDB: TIME 24020.1 LOAD: AVG 0.302452 MAX 0.327722 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24020.1 LOAD: AVG 0.302452 MAX 0.327722 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24020.1 LOAD: AVG 0.302452 MAX 0.319041 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24020.1 LDB: =============== DONE WITH MIGRATION ================ 24020.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45298000 429.072 -59.3284 -291.548 -59.3284 508.747 -32.4219 -291.548 -32.4219 -156.53 GPRESSURE: 45298000 566.473 -19.5437 -175.859 -121.208 517.545 -24.8778 -113.047 -53.5494 -214.42 PRESSAVG: 45298000 -21.4194 9.86067 -42.2976 9.86067 45.0083 -14.6777 -42.2976 -14.6777 12.5133 GPRESSAVG: 45298000 -22.3996 11.8183 -42.5205 8.29831 45.2673 -14.476 -42.0191 -14.6746 10.1891 TIMING: 45298000 CPU: 24022, 0.00847347/step Wall: 24022, 0.00847347/step, 11.0673 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45298000 1752.1530 10342.8141 6873.9484 88.1662 -67580.0967 -702.1289 0.0000 0.0000 21950.4976 -27274.6463 310.2415 -49225.1439 -27105.9142 310.3072 260.4295 289.8662 310550.6757 12.0341 11.0190 PRESSURE: 45298500 408.304 309.909 -99.1873 309.909 200.298 -108.824 -99.1873 -108.824 82.8928 GPRESSURE: 45298500 431.864 489.325 -52.6069 325.077 324.153 -53.2073 12.078 147.504 6.88915 PRESSAVG: 45298500 0.563141 6.28897 -19.8031 6.28897 14.0111 -31.906 -19.8031 -31.906 -7.03824 GPRESSAVG: 45298500 -0.0449542 4.12646 -21.1516 6.83062 13.9246 -32.2773 -22.4183 -31.6107 -8.66372 TIMING: 45298500 CPU: 24026.2, 0.00844007/step Wall: 24026.2, 0.00844007/step, 11.0225 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45298500 1988.1365 10384.2573 6910.0730 88.3306 -67961.7081 -481.1797 0.0000 0.0000 21875.4718 -27196.6185 309.1811 -49072.0903 -27034.8063 311.3735 230.4985 254.3021 311079.8118 2.5120 1.7386 PRESSURE: 45299000 -283.599 -227.142 -121.705 -227.142 -283.397 -331.888 -121.705 -331.888 498.608 GPRESSURE: 45299000 -421.738 -80.476 -126.153 -156.366 -149.997 -221.155 -169.667 -391.868 505.309 PRESSAVG: 45299000 8.85083 -25.4552 16.2101 -25.4552 6.373 -70.5873 16.2101 -70.5873 28.0995 GPRESSAVG: 45299000 10.2917 -25.9876 16.7227 -28.1154 5.1299 -70.4723 15.1794 -71.442 28.1494 TIMING: 45299000 CPU: 24030.4, 0.00838734/step Wall: 24030.4, 0.00838734/step, 10.9525 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45299000 1906.6134 10394.2522 6802.2828 82.4370 -67786.4082 -693.4871 0.0000 0.0000 22024.9309 -27269.3791 311.2935 -49294.3099 -27106.0238 310.1719 -22.7962 -22.1420 310979.4252 14.4411 14.5237 LDB: ============= START OF LOAD BALANCING ============== 24033.2 LDB: ============== END OF LOAD BALANCING =============== 24033.2 LDB: =============== DONE WITH MIGRATION ================ 24033.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24033.5 LDB: Largest compute 2942 load 0.043394 is 14.4% of average load 0.301512 LDB: Average compute 0.010271 is 3.4% of average load 0.301512 LDB: TIME 24033.5 LOAD: AVG 0.301512 MAX 0.326106 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24033.6 LOAD: AVG 0.301512 MAX 0.326106 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24033.6 LOAD: AVG 0.301512 MAX 0.317622 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24033.6 LDB: =============== DONE WITH MIGRATION ================ 24033.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45299500 482.828 -9.52086 -103.588 -9.52086 153.471 -62.3372 -103.588 -62.3372 -224.783 GPRESSURE: 45299500 499.672 167.479 18.7795 114.042 110.85 -116.104 -122.8 -196.925 -87.6634 PRESSAVG: 45299500 -4.99559 18.9237 -53.7761 18.9237 14.4565 -28.2932 -53.7761 -28.2932 23.5264 GPRESSAVG: 45299500 -5.36524 18.8282 -54.1534 17.2616 15.5562 -27.203 -52.5095 -28.9701 24.6893 TIMING: 45299500 CPU: 24034.6, 0.00847854/step Wall: 24034.6, 0.00847854/step, 11.0704 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45299500 1850.3838 10370.2483 6852.2811 80.3285 -68133.1985 -480.0622 0.0000 0.0000 21992.4488 -27467.5703 310.8344 -49460.0191 -27295.8501 310.2929 137.1721 174.2861 309713.3243 10.9958 11.6268 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 -750.815 70.0735 -156.014 70.0735 147.452 -372.725 -156.014 -372.725 9.92882 GPRESSURE: 45300000 -549.393 24.8054 -348.221 107.719 -14.3117 -382.705 103.601 -393.941 -2.46126 PRESSAVG: 45300000 6.72077 25.41 2.2712 25.41 46.6282 -0.1652 2.2712 -0.1652 1.23368 GPRESSAVG: 45300000 5.1838 25.5056 1.81053 27.5305 48.4764 -3.20202 3.67807 0.131908 2.03501 TIMING: 45300000 CPU: 24038.9, 0.00848899/step Wall: 24038.9, 0.00848899/step, 11.0828 hours remaining, 3874.980469 MB of memory 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 1881.2901 10312.8437 6894.3421 85.6801 -67896.0468 -567.4039 0.0000 0.0000 21877.3852 -27411.9096 309.2081 -49289.2947 -27234.8124 310.3159 -197.8114 -188.7220 312016.6413 18.1942 18.5651 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45300000 PRESSURE: 45300500 121.105 36.061 145.927 36.061 -292.422 -284.655 145.927 -284.655 -86.4764 GPRESSURE: 45300500 -28.4097 -139.529 33.7979 8.92906 -219.566 -188.737 116.322 -169.875 40.1835 PRESSAVG: 45300500 -71.4593 -17.6298 -45.6342 -17.6298 17.5349 -0.00228611 -45.6342 -0.00228609 -29.3996 GPRESSAVG: 45300500 -71.4267 -17.4569 -43.2771 -17.6518 20.1957 1.56351 -47.3215 -0.122477 -28.9299 TIMING: 45300500 CPU: 24043.1, 0.00838563/step Wall: 24043.1, 0.00838562/step, 10.9467 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45300500 1827.0965 10340.5541 6824.3089 71.1946 -68071.5340 -522.5196 0.0000 0.0000 21706.5945 -27824.3050 306.7942 -49530.8994 -27651.4317 308.5490 -85.9310 -69.2641 311857.3702 -27.7747 -26.7203 LDB: ============= START OF LOAD BALANCING ============== 24046.7 LDB: ============== END OF LOAD BALANCING =============== 24046.7 LDB: =============== DONE WITH MIGRATION ================ 24046.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24047.1 LDB: Largest compute 87 load 0.045842 is 15.3% of average load 0.299330 LDB: Average compute 0.010209 is 3.4% of average load 0.299330 LDB: TIME 24047.1 LOAD: AVG 0.29933 MAX 0.319508 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24047.1 LOAD: AVG 0.29933 MAX 0.319508 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24047.1 LOAD: AVG 0.29933 MAX 0.315709 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24047.1 LDB: =============== DONE WITH MIGRATION ================ 24047.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45301000 -179.616 -18.2249 -460.976 -18.2249 -329.549 19.5123 -460.976 19.5123 -261.625 GPRESSURE: 45301000 -61.0405 95.0149 -459.068 -49.5762 -358.903 58.288 -341.635 135.288 -246.333 PRESSAVG: 45301000 -11.1613 12.0441 41.2171 12.0441 16.2608 23.5709 41.2171 23.5709 4.00523 GPRESSAVG: 45301000 -8.37983 13.5828 38.5105 12.1837 16.7762 22.435 41.5837 26.9304 3.34719 TIMING: 45301000 CPU: 24047.3, 0.00843866/step Wall: 24047.3, 0.00843867/step, 11.0148 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45301000 1860.3637 10251.3527 6793.0828 79.7779 -67567.2786 -734.3332 0.0000 0.0000 21851.1396 -27465.8952 308.8372 -49317.0347 -27302.8785 307.9806 -256.9299 -222.0920 311819.3344 3.0349 3.9145 PRESSURE: 45301500 73.7943 346.416 55.3977 346.416 -8.14519 -167.046 55.3977 -167.046 -461.789 GPRESSURE: 45301500 229.822 162.729 -98.308 360.031 -40.5267 -155.864 -51.9098 -3.31313 -426.229 PRESSAVG: 45301500 29.737 69.7029 17.1291 69.7029 18.467 33.3089 17.1291 33.3089 -11.9561 GPRESSAVG: 45301500 29.357 68.2735 17.4293 70.2053 20.0168 31.9897 17.1083 33.4905 -11.9745 TIMING: 45301500 CPU: 24051.5, 0.00841716/step Wall: 24051.5, 0.00841716/step, 10.9856 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45301500 1900.2466 10317.2375 6777.9735 84.7981 -68120.2173 -454.9611 0.0000 0.0000 21972.2060 -27522.7167 310.5483 -49494.9227 -27347.8104 309.6369 -132.0468 -78.9779 312220.5006 12.0826 12.4664 PRESSURE: 45302000 269.552 -274.241 58.0194 -274.241 -462.821 -248.818 58.0194 -248.818 147.983 GPRESSURE: 45302000 243.751 -323.737 -149.46 -343.331 -271.009 -350.081 -69.744 -381.799 46.2206 PRESSAVG: 45302000 -13.0033 59.4322 -58.8492 59.4322 17.9489 -44.5235 -58.8492 -44.5235 1.08865 GPRESSAVG: 45302000 -14.1665 61.1871 -58.4823 60.1492 19.3962 -44.3001 -58.3983 -45.7811 1.06972 TIMING: 45302000 CPU: 24055.7, 0.00835901/step Wall: 24055.7, 0.00835901/step, 10.9085 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45302000 1816.6295 10330.3905 6803.4481 88.2923 -68105.0006 -489.8603 0.0000 0.0000 22079.4161 -27476.6844 312.0636 -49556.1005 -27305.6194 308.6652 -15.0953 6.3208 310837.6047 2.0114 2.0998 LDB: ============= START OF LOAD BALANCING ============== 24060.2 LDB: ============== END OF LOAD BALANCING =============== 24060.2 LDB: =============== DONE WITH MIGRATION ================ 24060.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24060.5 LDB: Largest compute 87 load 0.043356 is 14.4% of average load 0.301103 LDB: Average compute 0.010214 is 3.4% of average load 0.301103 LDB: TIME 24060.5 LOAD: AVG 0.301103 MAX 0.326025 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24060.5 LOAD: AVG 0.301103 MAX 0.326025 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24060.5 LOAD: AVG 0.301103 MAX 0.317516 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24060.5 LDB: =============== DONE WITH MIGRATION ================ 24060.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45302500 61.6832 -98.794 -374.784 -98.794 -480.582 82.5461 -374.784 82.5461 -277.786 GPRESSURE: 45302500 -64.1388 -14.2008 -408.982 8.31784 -450.29 34.4726 -459.948 -210.826 -117.719 PRESSAVG: 45302500 35.7141 30.3709 31.7817 30.3709 7.86468 -76.056 31.7817 -76.056 11.1587 GPRESSAVG: 45302500 35.5958 30.6393 30.6765 33.7269 8.22232 -77.4249 32.8624 -75.5565 12.5303 TIMING: 45302500 CPU: 24059.9, 0.00840857/step Wall: 24059.9, 0.00840857/step, 10.972 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45302500 1898.6504 10634.2505 6815.9077 97.1643 -68038.4347 -546.4532 0.0000 0.0000 21908.7449 -27230.1700 309.6514 -49138.9149 -27053.3440 310.5779 -232.2282 -210.7158 311212.2860 18.2458 18.7828 PRESSURE: 45303000 -511.733 166.205 -24.3515 166.205 -18.6823 177.624 -24.3515 177.624 -408.405 GPRESSURE: 45303000 -378.3 -86.305 -259.673 80.9282 -136.676 110.764 -18.6354 281.688 -424.824 PRESSAVG: 45303000 -2.94642 34.3454 -18.5506 34.3454 -17.7737 -19.1799 -18.5506 -19.1799 13.0393 GPRESSAVG: 45303000 -2.79779 33.8307 -18.8051 35.2441 -18.661 -18.5863 -21.3358 -20.0837 11.5644 TIMING: 45303000 CPU: 24064.1, 0.00849637/step Wall: 24064.1, 0.00849637/step, 11.0854 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45303000 1866.0343 10367.5947 6837.9811 74.5565 -68216.4150 -537.7336 0.0000 0.0000 22045.2748 -27562.7071 311.5810 -49607.9820 -27385.3129 310.3371 -312.9403 -313.2664 310277.1047 -2.5603 -3.2981 PRESSURE: 45303500 -170.19 -386.318 -97.3286 -386.318 601.189 -57.2424 -97.3286 -57.2424 488.093 GPRESSURE: 45303500 -222.658 -412.473 -74.8902 -303.145 542.816 51.0006 -61.2559 -45.2908 646.192 PRESSAVG: 45303500 -54.1129 7.73677 -9.03642 7.73677 31.0867 43.2847 -9.03642 43.2847 16.1488 GPRESSAVG: 45303500 -53.8011 8.16278 -10.6007 9.07614 30.5037 42.4752 -8.37961 44.4291 17.5316 TIMING: 45303500 CPU: 24068.4, 0.00845825/step Wall: 24068.4, 0.00845825/step, 11.0345 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45303500 1846.8384 10385.6211 6776.4675 79.8188 -67946.9499 -416.3451 0.0000 0.0000 21860.4162 -27414.1330 308.9683 -49274.5492 -27234.9918 309.9255 306.3641 322.1168 311443.9557 -2.2925 -1.9219 LDB: ============= START OF LOAD BALANCING ============== 24073.7 LDB: ============== END OF LOAD BALANCING =============== 24073.7 LDB: =============== DONE WITH MIGRATION ================ 24073.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24074 LDB: Largest compute 140 load 0.042370 is 14.1% of average load 0.301394 LDB: Average compute 0.010268 is 3.4% of average load 0.301394 LDB: TIME 24074 LOAD: AVG 0.301394 MAX 0.322994 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24074.1 LOAD: AVG 0.301394 MAX 0.322994 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24074.1 LOAD: AVG 0.301394 MAX 0.317752 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24074.1 LDB: =============== DONE WITH MIGRATION ================ 24074.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45304000 167.693 -211.101 -367.547 -211.101 -179.735 -9.79194 -367.547 -9.79194 -110.9 GPRESSURE: 45304000 339.009 -115.686 -340.685 -304.468 -158.189 -285.775 -96.1799 168.946 -169.739 PRESSAVG: 45304000 -15.5532 31.8821 -41.0292 31.8821 28.5585 9.4992 -41.0292 9.4992 21.8485 GPRESSAVG: 45304000 -15.4181 32.9194 -40.5415 32.2179 29.5501 9.6261 -41.8901 9.15559 19.7355 TIMING: 45304000 CPU: 24072.6, 0.00847005/step Wall: 24072.6, 0.00847005/step, 11.0487 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45304000 1873.6099 10539.4622 6812.7032 79.1204 -67839.2942 -608.5035 0.0000 0.0000 21812.3802 -27330.5217 308.2894 -49142.9019 -27169.6532 309.3792 -40.9808 3.6934 310790.6653 11.6179 11.2892 PRESSURE: 45304500 -166.551 23.2293 69.2925 23.2293 353.022 -227.194 69.2925 -227.194 -156.777 GPRESSURE: 45304500 -181.619 -67.1933 -77.1741 31.8719 237.443 -253.733 224.45 -46.7405 -3.04463 PRESSAVG: 45304500 -40.5536 -33.7158 1.44408 -33.7158 36.9637 -2.85378 1.44408 -2.85378 -48.5728 GPRESSAVG: 45304500 -41.8788 -35.0521 0.283095 -31.9786 37.1893 -2.35177 3.36171 -2.17961 -48.7696 TIMING: 45304500 CPU: 24076.8, 0.00846798/step Wall: 24076.8, 0.00846798/step, 11.0448 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45304500 1869.8612 10305.5610 6828.3063 75.5484 -68044.3770 -471.3366 0.0000 0.0000 21857.4674 -27578.9694 308.9266 -49436.4368 -27408.9507 309.9237 9.8981 17.5933 311306.5328 -17.3876 -17.8197 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 -59.5319 -72.8693 -13.7312 -72.8693 -220.117 117.632 -13.7312 117.632 83.6492 GPRESSURE: 45305000 -56.9687 -88.559 -154.565 -256.836 -261.743 94.6187 217.017 0.0536675 131.653 PRESSAVG: 45305000 -53.8898 -10.2722 17.4964 -10.2722 21.3098 12.0345 17.4964 12.0345 14.2334 GPRESSAVG: 45305000 -53.0826 -8.72538 18.9313 -11.9966 20.4034 12.0706 16.3586 13.4493 13.039 TIMING: 45305000 CPU: 24081.1, 0.00848838/step Wall: 24081.1, 0.00848838/step, 11.0703 hours remaining, 3874.980469 MB of memory 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 1907.0876 10386.3846 6830.7243 97.0508 -68411.4637 -321.3562 0.0000 0.0000 22105.0547 -27406.5179 312.4259 -49511.5726 -27243.9878 309.1508 -65.3333 -62.3531 311338.2910 -6.1155 -6.5467 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45305000 PRESSURE: 45305500 -256.421 -66.8235 159.88 -66.8235 416.115 -54.5955 159.88 -54.5955 -243.547 GPRESSURE: 45305500 -157.068 -155.68 397.621 -34.1909 270.267 -22.1887 -83.6431 -13.8289 -213.569 PRESSAVG: 45305500 -67.7706 0.812354 54.4557 0.812354 47.8503 -42.4354 54.4557 -42.4354 -2.24514 GPRESSAVG: 45305500 -70.4251 -0.89387 53.0741 3.13219 47.9373 -41.6081 55.0179 -43.8079 -0.877398 TIMING: 45305500 CPU: 24085.3, 0.00843038/step Wall: 24085.3, 0.00843038/step, 10.9935 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45305500 1883.9823 10455.9401 6863.0673 99.7626 -68190.3768 -395.4843 0.0000 0.0000 21826.5530 -27456.5558 308.4897 -49283.1088 -27290.5590 309.3203 -27.9510 -33.4563 311600.8291 -7.3885 -7.7884 LDB: ============= START OF LOAD BALANCING ============== 24087.3 LDB: ============== END OF LOAD BALANCING =============== 24087.3 LDB: =============== DONE WITH MIGRATION ================ 24087.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24087.6 LDB: Largest compute 2942 load 0.045397 is 15.1% of average load 0.300108 LDB: Average compute 0.010223 is 3.4% of average load 0.300108 LDB: TIME 24087.6 LOAD: AVG 0.300108 MAX 0.327769 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24087.6 LOAD: AVG 0.300108 MAX 0.327769 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24087.6 LOAD: AVG 0.300108 MAX 0.316246 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24087.6 LDB: =============== DONE WITH MIGRATION ================ 24087.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45306000 523.448 274.944 -126.542 274.944 -550.34 386.253 -126.542 386.253 -387.107 GPRESSURE: 45306000 721.775 341.736 -157.6 337.107 -642.895 289.839 9.39084 351.992 -424.669 PRESSAVG: 45306000 40.3436 47.437 -4.49707 47.437 -13.2821 11.5776 -4.49707 11.5776 2.22972 GPRESSAVG: 45306000 41.3184 49.6661 -4.30827 45.7223 -12.7485 12.1124 -4.2634 11.1687 3.76294 TIMING: 45306000 CPU: 24089.5, 0.00842604/step Wall: 24089.5, 0.00842604/step, 10.9866 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45306000 1920.2865 10364.1461 6885.4215 80.5494 -67957.7450 -526.6833 0.0000 0.0000 21807.7935 -27426.2312 308.2245 -49234.0247 -27258.4962 309.9671 -137.9996 -115.2629 311915.4266 9.7637 10.7776 PRESSURE: 45306500 -257.195 170.885 47.0833 170.885 -70.0417 560.315 47.0833 560.315 -59.2923 GPRESSURE: 45306500 -100.296 111.892 50.4361 217.44 -147.336 392.909 -53.3692 520.323 -17.6818 PRESSAVG: 45306500 -19.6038 82.6222 -47.0428 82.6222 19.7258 60.9287 -47.0428 60.9287 9.31087 GPRESSAVG: 45306500 -20.1416 84.5245 -46.2292 80.842 20.9002 61.0543 -51.3745 61.9618 11.6993 TIMING: 45306500 CPU: 24093.7, 0.0084525/step Wall: 24093.7, 0.00845251/step, 11.02 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45306500 1866.2601 10339.7082 6866.9224 74.9420 -68046.2338 -480.6276 0.0000 0.0000 21781.6732 -27597.3555 307.8554 -49379.0287 -27429.1901 309.0253 -128.8432 -88.4380 312057.8701 3.1443 4.1526 PRESSURE: 45307000 -564.878 -146.786 301.997 -146.786 406.744 34.1581 301.997 34.1581 -357.638 GPRESSURE: 45307000 -580.897 -242.635 504.368 -221.542 231.2 43.2623 240.354 105.791 -75.7525 PRESSAVG: 45307000 -40.7047 -1.47981 6.20471 -1.47981 58.0058 51.7016 6.20471 51.7016 -23.9801 GPRESSAVG: 45307000 -40.8733 -4.67262 5.56479 -1.37438 57.6137 51.3823 8.07811 52.1445 -22.5299 TIMING: 45307000 CPU: 24098, 0.00848908/step Wall: 24098, 0.00848908/step, 11.0665 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45307000 1923.4014 10193.9856 6854.0531 76.2676 -67967.5884 -593.6123 0.0000 0.0000 21983.3949 -27530.0981 310.7064 -49513.4930 -27355.1961 308.9629 -171.9237 -141.8163 310674.0362 -2.2263 -1.9298 LDB: ============= START OF LOAD BALANCING ============== 24100.8 LDB: ============== END OF LOAD BALANCING =============== 24100.8 LDB: =============== DONE WITH MIGRATION ================ 24100.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24101.1 LDB: Largest compute 3089 load 0.042783 is 14.3% of average load 0.299081 LDB: Average compute 0.010200 is 3.4% of average load 0.299081 LDB: TIME 24101.1 LOAD: AVG 0.299081 MAX 0.327467 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24101.1 LOAD: AVG 0.299081 MAX 0.327467 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24101.1 LOAD: AVG 0.299081 MAX 0.315503 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24101.1 LDB: =============== DONE WITH MIGRATION ================ 24101.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45307500 -362.077 380.911 -358.675 380.911 -825.134 119.005 -358.675 119.005 182.912 GPRESSURE: 45307500 -301.19 395.029 -140.463 430.9 -772.764 220.329 -294.918 -97.4691 88.2101 PRESSAVG: 45307500 -54.7335 19.7171 -2.03449 19.7171 32.4372 -19.609 -2.03449 -19.609 -14.4746 GPRESSAVG: 45307500 -54.915 18.7926 -2.42688 20.2651 32.303 -19.7879 -1.80462 -21.7406 -14.0012 TIMING: 45307500 CPU: 24102.2, 0.00840534/step Wall: 24102.2, 0.00840534/step, 10.9561 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45307500 1943.5954 10304.4222 6809.2923 76.3724 -67566.1873 -698.8081 0.0000 0.0000 21872.7933 -27258.5199 309.1432 -49131.3132 -27088.9573 309.2380 -334.7661 -328.5815 313131.2335 -12.2570 -12.2044 PRESSURE: 45308000 39.9531 -22.4069 -424.381 -22.4069 -210.663 -162.328 -424.381 -162.328 33.3299 GPRESSURE: 45308000 238.634 38.9347 -377.924 1.72726 -273.176 -254.876 -332.467 -372.604 -29.4871 PRESSAVG: 45308000 -88.4152 65.517 -109.513 65.517 84.604 6.23208 -109.513 6.23208 -5.69687 GPRESSAVG: 45308000 -88.6406 66.5795 -108.817 63.7965 83.4542 5.50527 -109.056 8.1874 -5.05941 TIMING: 45308000 CPU: 24106.4, 0.00842241/step Wall: 24106.4, 0.00842241/step, 10.9772 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45308000 1903.7170 10331.4192 6874.8515 89.2130 -67957.3722 -521.2142 0.0000 0.0000 22063.0963 -27216.2894 311.8329 -49279.3857 -27036.9011 310.8187 -45.7932 -21.3431 311295.9638 -3.1694 -3.4153 PRESSURE: 45308500 -538.917 218.641 -296.641 218.641 -279 206.237 -296.641 206.237 -686.544 GPRESSURE: 45308500 -449.75 247.669 -256.61 127.55 -370.526 150.101 -277.31 148.216 -596.582 PRESSAVG: 45308500 -20.2702 -24.1368 -70.7125 -24.1368 40.272 -29.8359 -70.7125 -29.8359 13.9291 GPRESSAVG: 45308500 -22.3478 -24.5498 -72.2811 -23.5833 42.3188 -32.8081 -73.1822 -29.2136 12.5006 TIMING: 45308500 CPU: 24110.6, 0.00845899/step Wall: 24110.6, 0.00845899/step, 11.0237 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45308500 1901.9775 10375.6886 6870.0638 87.8048 -67829.3713 -713.6741 0.0000 0.0000 21964.0073 -27343.5034 310.4324 -49307.5107 -27178.5900 310.7344 -501.4868 -472.2860 311598.1812 11.3103 10.8239 LDB: ============= START OF LOAD BALANCING ============== 24114.3 LDB: ============== END OF LOAD BALANCING =============== 24114.3 LDB: =============== DONE WITH MIGRATION ================ 24114.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24114.6 LDB: Largest compute 140 load 0.044027 is 14.6% of average load 0.300668 LDB: Average compute 0.010258 is 3.4% of average load 0.300668 LDB: TIME 24114.6 LOAD: AVG 0.300668 MAX 0.32245 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24114.6 LOAD: AVG 0.300668 MAX 0.32245 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24114.6 LOAD: AVG 0.300668 MAX 0.316892 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24114.6 LDB: =============== DONE WITH MIGRATION ================ 24114.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45309000 185.581 21.694 -95.6884 21.694 -382.143 -67.748 -95.6884 -67.748 -307.984 GPRESSURE: 45309000 55.6711 44.8306 -268.719 -20.2694 -370.916 -224.707 102.094 20.6304 -185.741 PRESSAVG: 45309000 -24.3943 4.82415 -1.53672 4.82415 18.9415 -18.209 -1.53672 -18.209 -6.325 GPRESSAVG: 45309000 -24.1755 4.09051 -1.47406 5.82313 18.6722 -17.4919 -2.0371 -18.5149 -4.61413 TIMING: 45309000 CPU: 24114.9, 0.00848023/step Wall: 24114.9, 0.00848023/step, 11.0502 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45309000 1844.3783 10476.9354 6842.8856 80.1139 -67638.2774 -807.0054 0.0000 0.0000 21954.6834 -27246.2862 310.3006 -49200.9696 -27076.5773 310.3497 -168.1821 -166.9953 310874.4209 -3.9259 -3.3725 PRESSURE: 45309500 -697.541 -58.6992 157.953 -58.6992 -467.132 515.113 157.953 515.113 -64.5757 GPRESSURE: 45309500 -717.602 -142.09 149.52 36.4799 -356.504 353.136 138.389 486.738 -96.4895 PRESSAVG: 45309500 -38.9783 37.5631 -63.8142 37.5631 66.4096 12.0489 -63.8142 12.0489 6.0572 GPRESSAVG: 45309500 -38.9596 39.6435 -65.2337 38.214 64.8321 9.81938 -64.1082 11.7037 3.60399 TIMING: 45309500 CPU: 24119.1, 0.00843802/step Wall: 24119.1, 0.00843802/step, 10.994 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45309500 1832.8732 10338.1189 6772.6490 89.3634 -67644.5143 -845.7028 0.0000 0.0000 21992.7661 -27464.4465 310.8389 -49457.2125 -27293.9085 310.8844 -409.7497 -390.1983 311160.0881 11.1628 9.8255 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 -200.582 -144.945 156.5 -144.945 184.914 120.426 156.5 120.426 -688.888 GPRESSURE: 45310000 -211.588 8.77029 182.761 -86.9807 209.92 67.5467 141.86 59.3861 -582.765 PRESSAVG: 45310000 -44.3965 -37.5907 -81.1979 -37.5907 129.846 -33.5535 -81.1979 -33.5535 27.9647 GPRESSAVG: 45310000 -46.9157 -38.2831 -81.5713 -39.6402 131.63 -31.8802 -82.7962 -33.0068 27.5313 TIMING: 45310000 CPU: 24123.3, 0.00849518/step Wall: 24123.3, 0.00849518/step, 11.0673 hours remaining, 3874.980469 MB of memory 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 1904.9490 10335.2707 6807.5251 85.3053 -67709.6446 -756.5058 0.0000 0.0000 21933.1331 -27399.9672 309.9961 -49333.1003 -27218.0020 309.6453 -234.8520 -194.8109 311935.7823 37.8046 37.4151 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45310000 LDB: ============= START OF LOAD BALANCING ============== 24127.9 LDB: ============== END OF LOAD BALANCING =============== 24127.9 LDB: =============== DONE WITH MIGRATION ================ 24127.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24128.2 LDB: Largest compute 103 load 0.041296 is 13.7% of average load 0.300659 LDB: Average compute 0.010242 is 3.4% of average load 0.300659 LDB: TIME 24128.2 LOAD: AVG 0.300659 MAX 0.323129 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24128.2 LOAD: AVG 0.300659 MAX 0.323129 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24128.2 LOAD: AVG 0.300659 MAX 0.316865 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24128.2 LDB: =============== DONE WITH MIGRATION ================ 24128.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45310500 648.955 -33.7442 229.45 -33.7442 617.31 145.589 229.45 145.589 323.48 GPRESSURE: 45310500 746.101 -36.8088 33.0082 -39.4232 603.956 120.665 365.473 -116.648 281.744 PRESSAVG: 45310500 -68.9746 -41.0451 -61.6387 -41.0451 2.96141 -31.0455 -61.6387 -31.0455 3.9989 GPRESSAVG: 45310500 -68.8908 -40.6051 -62.4038 -41.7066 1.18607 -32.3261 -61.2092 -32.0815 4.0005 TIMING: 45310500 CPU: 24127.6, 0.00851936/step Wall: 24127.6, 0.00851936/step, 11.0977 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45310500 1852.8679 10321.5736 6755.1189 86.4839 -67768.0524 -630.4962 0.0000 0.0000 21935.3993 -27447.1050 310.0281 -49382.5043 -27269.1590 309.7398 529.9150 543.9338 309306.0663 -20.6714 -21.2348 PRESSURE: 45311000 324.145 -55.6438 38.104 -55.6438 88.491 -220.234 38.104 -220.234 78.93 GPRESSURE: 45311000 228.777 -68.8228 -15.6409 -168.407 227.904 -162.569 398.877 -249.845 60.3142 PRESSAVG: 45311000 20.1654 -41.1868 50.4468 -41.1868 27.4698 -11.099 50.4468 -11.099 9.98147 GPRESSAVG: 45311000 19.8991 -41.4613 51.3422 -42 28.1903 -12.4718 51.5608 -11.8604 9.60148 TIMING: 45311000 CPU: 24131.8, 0.00848464/step Wall: 24131.8, 0.00848464/step, 11.0512 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45311000 1910.5770 10346.1452 6766.8561 74.2812 -67877.7132 -616.4194 0.0000 0.0000 22046.3567 -27349.9164 311.5963 -49396.2731 -27174.8758 310.7740 163.8553 172.3320 310577.9590 19.2055 19.2303 PRESSURE: 45311500 -171.561 -32.168 -234.573 -32.168 424.635 -66.3068 -234.573 -66.3068 43.1387 GPRESSURE: 45311500 -205.023 -68.3713 -219.181 -87.2425 444.741 -253.078 -129.971 -207.336 40.5182 PRESSAVG: 45311500 -87.1179 -29.2618 -1.83788 -29.2618 52.1949 -23.6038 -1.83788 -23.6038 -45.4034 GPRESSAVG: 45311500 -87.5011 -29.3641 -2.77904 -28.9568 51.6088 -23.4914 -2.1783 -24.5014 -45.9477 TIMING: 45311500 CPU: 24136, 0.00842213/step Wall: 24136, 0.00842213/step, 10.9687 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45311500 1816.4077 10335.0309 6800.9954 72.0084 -68151.1079 -373.7339 0.0000 0.0000 22054.7871 -27445.6123 311.7155 -49500.3995 -27260.6869 311.2216 98.7376 93.4120 312526.3717 -26.7755 -27.2800 LDB: ============= START OF LOAD BALANCING ============== 24141.4 LDB: ============== END OF LOAD BALANCING =============== 24141.4 LDB: =============== DONE WITH MIGRATION ================ 24141.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24141.7 LDB: Largest compute 103 load 0.043816 is 14.6% of average load 0.299521 LDB: Average compute 0.010241 is 3.4% of average load 0.299521 LDB: TIME 24141.7 LOAD: AVG 0.299521 MAX 0.321865 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24141.7 LOAD: AVG 0.299521 MAX 0.321865 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24141.7 LOAD: AVG 0.299521 MAX 0.315953 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24141.7 LDB: =============== DONE WITH MIGRATION ================ 24141.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45312000 97.7588 193.196 397.524 193.196 -15.3249 -154.428 397.524 -154.428 -12.7098 GPRESSURE: 45312000 39.2097 195.45 440.54 280.6 -62.1021 -192.192 389.31 58.6733 150.026 PRESSAVG: 45312000 -9.67613 32.0577 3.40694 32.0577 36.9927 31.5371 3.40694 31.5371 -4.60433 GPRESSAVG: 45312000 -9.81407 30.6228 4.59456 29.155 36.7794 29.6058 2.05961 32.7549 -4.93173 TIMING: 45312000 CPU: 24140.2, 0.00841746/step Wall: 24140.2, 0.00841746/step, 10.9614 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45312000 1813.2594 10419.5369 6802.0717 74.6954 -67852.2845 -569.9178 0.0000 0.0000 22078.1114 -27234.5275 312.0451 -49312.6389 -27056.4235 310.6297 23.2413 42.3779 312442.7848 7.5708 7.3445 PRESSURE: 45312500 -257.458 264.724 -267.666 264.724 -341.639 -161.346 -267.666 -161.346 356.892 GPRESSURE: 45312500 -236.269 300.356 -292.063 113.156 -247.624 -170.376 -396.494 15.1374 311.533 PRESSAVG: 45312500 -33.8221 -5.61895 11.3157 -5.61895 53.4194 -25.7546 11.3157 -25.7546 11.9151 GPRESSAVG: 45312500 -36.6125 -4.2014 9.77448 -4.26659 53.3118 -23.0524 10.9658 -26.3948 13.4735 TIMING: 45312500 CPU: 24144.5, 0.00847756/step Wall: 24144.5, 0.00847756/step, 11.0385 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45312500 1895.1978 10400.0696 6829.7196 78.9829 -67608.7008 -739.6374 0.0000 0.0000 22147.2811 -26997.0871 313.0228 -49144.3682 -26832.3607 312.0851 -80.7350 -57.4533 311372.2926 10.5041 10.0576 PRESSURE: 45313000 -89.6171 -86.3976 243.717 -86.3976 -506.977 98.6605 243.717 98.6605 756.619 GPRESSURE: 45313000 -23.945 -59.9889 258.669 -133.184 -459.244 29.932 168.152 42.5372 674.255 PRESSAVG: 45313000 -76.8042 45.6327 -6.93221 45.6327 18.9463 -45.8969 -6.93221 -45.8969 2.50264 GPRESSAVG: 45313000 -75.6037 44.3091 -5.89346 46.8364 17.3589 -47.4111 -7.6979 -49.0452 0.120378 TIMING: 45313000 CPU: 24148.7, 0.00847261/step Wall: 24148.7, 0.00847261/step, 11.0309 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45313000 1819.0700 10401.9575 6834.8013 77.0953 -67884.9029 -485.6763 0.0000 0.0000 22155.3520 -27082.3032 313.1368 -49237.6551 -26896.4425 312.9104 53.3418 63.6887 310833.7595 -18.4518 -19.3748 PRESSURE: 45313500 -141.901 279.514 174.324 279.514 -73.2999 15.314 174.324 15.314 214.986 GPRESSURE: 45313500 -36.3015 178.747 144.739 199.038 -130.069 -131.676 42.8233 -76.2038 175.977 PRESSAVG: 45313500 -9.20353 30.7104 73.6483 30.7104 18.6519 27.0176 73.6483 27.0176 14.5815 GPRESSAVG: 45313500 -8.9515 31.5958 71.4015 31.7469 17.8927 26.0314 75.3529 28.0484 14.69 TIMING: 45313500 CPU: 24153, 0.00848918/step Wall: 24153, 0.00848918/step, 11.0513 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45313500 1879.6807 10265.7732 6755.3149 85.6960 -67758.7314 -783.7967 0.0000 0.0000 21935.8073 -27620.2561 310.0339 -49556.0634 -27439.4362 310.3619 -0.0716 3.2022 309820.7949 8.0100 7.8771 LDB: ============= START OF LOAD BALANCING ============== 24154.9 LDB: ============== END OF LOAD BALANCING =============== 24154.9 LDB: =============== DONE WITH MIGRATION ================ 24154.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24155.3 LDB: Largest compute 87 load 0.044779 is 14.8% of average load 0.301557 LDB: Average compute 0.010281 is 3.4% of average load 0.301557 LDB: TIME 24155.3 LOAD: AVG 0.301557 MAX 0.326223 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24155.3 LOAD: AVG 0.301557 MAX 0.326223 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24155.3 LOAD: AVG 0.301557 MAX 0.317721 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24155.3 LDB: =============== DONE WITH MIGRATION ================ 24155.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45314000 358.617 -116.871 383.955 -116.871 338.95 59.7867 383.955 59.7867 626.516 GPRESSURE: 45314000 427.521 -110.133 324.589 -91.1766 453.043 -11.4626 42.3857 183.221 538.729 PRESSAVG: 45314000 -26.6649 -23.6936 59.3505 -23.6936 18.2009 -26.6344 59.3505 -26.6344 -12.4305 GPRESSAVG: 45314000 -25.6512 -22.0165 58.9084 -23.8232 17.111 -26.4264 58.7774 -25.7468 -12.5597 TIMING: 45314000 CPU: 24157.2, 0.00852634/step Wall: 24157.2, 0.00852634/step, 11.0984 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45314000 1797.5973 10275.8387 6861.4012 78.7364 -68112.8357 -454.7617 0.0000 0.0000 21872.3424 -27681.6813 309.1369 -49554.0238 -27508.8554 309.3179 441.3608 473.0974 310000.8923 -6.9648 -7.0333 PRESSURE: 45314500 -444.007 15.5823 -111.095 15.5823 129.512 -704.432 -111.095 -704.432 -11.1688 GPRESSURE: 45314500 -404.56 33.6066 -117.987 -85.8906 140.505 -585.658 24.5296 -567.646 -2.36692 PRESSAVG: 45314500 -30.765 -59.1671 -66.2447 -59.1671 20.5178 -3.91944 -66.2447 -3.91944 -8.61778 GPRESSAVG: 45314500 -31.3331 -56.3412 -65.1096 -60.082 19.4859 -2.79097 -67.8979 -3.10266 -9.23471 TIMING: 45314500 CPU: 24161.5, 0.00844607/step Wall: 24161.5, 0.00844607/step, 10.9928 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45314500 1834.2218 10417.2794 6807.4359 75.7000 -68109.3373 -471.8520 0.0000 0.0000 21989.7007 -27456.8515 310.7956 -49446.5521 -27291.6398 309.9086 -108.5545 -88.8075 311509.3348 -6.2883 -7.0273 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 -439.37 427.768 350.565 427.768 -214.901 -126.422 350.565 -126.422 -92.4716 GPRESSURE: 45315000 -392.873 374.44 250.65 331.531 -217.055 -82.5584 66.0663 -21.62 -129.907 PRESSAVG: 45315000 -32.2029 -26.7514 52.934 -26.7514 30.9574 -33.9159 52.934 -33.9159 -12.0097 GPRESSAVG: 45315000 -32.723 -28.8849 52.4106 -25.7126 32.1338 -31.7033 51.5053 -34.4343 -11.9529 TIMING: 45315000 CPU: 24165.7, 0.00849041/step Wall: 24165.7, 0.00849041/step, 11.0493 hours remaining, 3874.980469 MB of memory 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 1870.6462 10361.8653 6824.1625 90.5938 -67566.8103 -844.0982 0.0000 0.0000 21878.6538 -27384.9869 309.2261 -49263.6407 -27214.2833 309.0164 -248.9144 -246.6118 311791.0078 -4.4184 -4.1807 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45315000 LDB: ============= START OF LOAD BALANCING ============== 24168.5 LDB: ============== END OF LOAD BALANCING =============== 24168.5 LDB: =============== DONE WITH MIGRATION ================ 24168.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24168.9 LDB: Largest compute 2961 load 0.045703 is 15.2% of average load 0.299930 LDB: Average compute 0.010193 is 3.4% of average load 0.299930 LDB: TIME 24168.9 LOAD: AVG 0.29993 MAX 0.326639 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24168.9 LOAD: AVG 0.29993 MAX 0.326639 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24168.9 LOAD: AVG 0.29993 MAX 0.31617 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24168.9 LDB: =============== DONE WITH MIGRATION ================ 24168.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45315500 -232.764 -78.554 -50.5948 -78.554 233.921 -211.825 -50.5948 -211.825 335.259 GPRESSURE: 45315500 -359.856 -226.594 27.9491 -172.933 309.163 -166.59 76.6155 -174.474 406.055 PRESSAVG: 45315500 -42.0699 -7.20075 72.9522 -7.20075 68.6339 -5.73609 72.9522 -5.73609 -21.4278 GPRESSAVG: 45315500 -42.0894 -5.09425 74.119 -7.64345 68.7966 -5.41811 71.2558 -6.9267 -20.7174 TIMING: 45315500 CPU: 24169.9, 0.00845364/step Wall: 24169.9, 0.00845364/step, 11.0003 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45315500 1863.4057 10312.7695 6883.4861 80.0265 -67801.7484 -625.1783 0.0000 0.0000 21827.6117 -27459.6271 308.5047 -49287.2388 -27289.4570 309.7937 112.1388 118.4537 310621.6425 1.7121 1.9966 PRESSURE: 45316000 -651.19 49.6247 151.243 49.6247 -154.225 -377.979 151.243 -377.979 -268.707 GPRESSURE: 45316000 -587.685 87.6852 29.8973 3.06873 -213.913 -391.783 78.6164 -226.768 -193.878 PRESSAVG: 45316000 -51.5114 -60.3041 -8.38029 -60.3041 90.8403 -0.563301 -8.38029 -0.563301 -2.4487 GPRESSAVG: 45316000 -52.1578 -60.4385 -9.86782 -58.3461 90.5759 -0.956808 -8.21416 0.773559 -3.79394 TIMING: 45316000 CPU: 24174.1, 0.00842802/step Wall: 24174.1, 0.00842802/step, 10.9658 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45316000 1794.4442 10346.5799 6823.2848 93.6323 -67726.3836 -763.4318 0.0000 0.0000 21859.0996 -27572.7746 308.9497 -49431.8742 -27393.5820 309.7607 -358.0410 -331.8252 311193.0692 12.2934 11.5414 PRESSURE: 45316500 -171.887 -99.1685 17.6065 -99.1685 -56.8211 536.579 17.6065 536.579 -564.04 GPRESSURE: 45316500 -65.6735 -168.801 -29.1799 -18.7556 -97.7228 398.937 96.9373 381.325 -648.58 PRESSAVG: 45316500 -99.3998 -30.8226 70.4406 -30.8226 57.7049 -19.1391 70.4406 -19.1391 -14.3647 GPRESSAVG: 45316500 -97.9219 -29.3122 72.5093 -29.8905 56.1657 -20.4945 70.0434 -17.8797 -13.5459 TIMING: 45316500 CPU: 24178.3, 0.00841966/step Wall: 24178.3, 0.00841966/step, 10.9537 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45316500 1845.8005 10267.9046 6788.2984 75.3196 -67954.3884 -684.8641 0.0000 0.0000 21839.8663 -27822.0632 308.6779 -49661.9295 -27654.3540 309.5273 -264.2492 -270.6589 310859.7762 -18.6865 -18.4340 LDB: ============= START OF LOAD BALANCING ============== 24182 LDB: ============== END OF LOAD BALANCING =============== 24182 LDB: =============== DONE WITH MIGRATION ================ 24182 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24182.3 LDB: Largest compute 3258 load 0.042217 is 14.0% of average load 0.301908 LDB: Average compute 0.010297 is 3.4% of average load 0.301908 LDB: TIME 24182.3 LOAD: AVG 0.301908 MAX 0.324799 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24182.3 LOAD: AVG 0.301908 MAX 0.324799 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24182.3 LOAD: AVG 0.301908 MAX 0.317695 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24182.3 LDB: =============== DONE WITH MIGRATION ================ 24182.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45317000 -92.1783 -42.1159 16.9904 -42.1159 225.449 39.7765 16.9904 39.7765 -106.591 GPRESSURE: 45317000 -58.3339 -139.487 118.983 -98.9785 344.904 -54.2579 4.7816 -14.3933 -234.892 PRESSAVG: 45317000 -61.2451 -5.14067 67.7433 -5.14067 91.5945 -16.5582 67.7433 -16.5582 -1.19402 GPRESSAVG: 45317000 -63.0729 -7.90228 66.8807 -4.36521 91.5414 -17.2384 67.8756 -15.7363 -2.45795 TIMING: 45317000 CPU: 24182.6, 0.00843681/step Wall: 24182.6, 0.0084368/step, 10.9749 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45317000 1871.2867 10314.6868 6807.5517 70.5793 -67908.5677 -615.1232 0.0000 0.0000 21992.6070 -27466.9793 310.8366 -49459.5864 -27291.4488 309.3509 8.8932 17.2260 311354.8623 9.7185 8.6702 PRESSURE: 45317500 -325.6 323.169 -124.832 323.169 -254.062 411.445 -124.832 411.445 -641.053 GPRESSURE: 45317500 -291.767 215.896 -129.635 189.207 -232.342 402.982 116.366 409.061 -641.499 PRESSAVG: 45317500 -65.9615 7.27902 34.3077 7.27902 107.731 -54.4259 34.3077 -54.4259 -14.8119 GPRESSAVG: 45317500 -64.8187 7.2286 34.7803 5.46773 106.162 -54.6741 36.0807 -52.8636 -16.001 TIMING: 45317500 CPU: 24186.8, 0.00846125/step Wall: 24186.8, 0.00846125/step, 11.0055 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45317500 1978.2671 10295.3889 6814.0720 88.4323 -67837.6163 -635.1888 0.0000 0.0000 21706.7006 -27589.9441 306.7957 -49296.6447 -27415.3100 309.7717 -406.9051 -388.5360 311016.2902 8.9857 8.4473 PRESSURE: 45318000 4.02929 -154.819 -243.555 -154.819 -334.171 339.46 -243.555 339.46 -461.828 GPRESSURE: 45318000 138.321 -192.348 -563.861 -262.827 -382.887 430.326 -162.401 239.098 -527.421 PRESSAVG: 45318000 -79.205 -37.0682 -1.20414 -37.0682 106.019 -19.2774 -1.20414 -19.2774 6.71456 GPRESSAVG: 45318000 -80.9958 -35.0222 -3.05145 -39.5232 106.825 -19.6595 0.609398 -21.0755 8.13854 TIMING: 45318000 CPU: 24191, 0.00842882/step Wall: 24191, 0.00842882/step, 10.9621 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45318000 1882.3678 10348.8252 6852.5200 86.4618 -67800.2818 -734.2322 0.0000 0.0000 22062.2623 -27302.0769 311.8211 -49364.3392 -27128.0432 309.4219 -263.9896 -257.3293 310593.4753 11.1762 11.3225 LDB: ============= START OF LOAD BALANCING ============== 24195.5 LDB: ============== END OF LOAD BALANCING =============== 24195.5 LDB: =============== DONE WITH MIGRATION ================ 24195.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24195.8 LDB: Largest compute 140 load 0.044464 is 14.9% of average load 0.298241 LDB: Average compute 0.010199 is 3.4% of average load 0.298241 LDB: TIME 24195.8 LOAD: AVG 0.298241 MAX 0.317762 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24195.8 LOAD: AVG 0.298241 MAX 0.317762 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24195.8 LOAD: AVG 0.298241 MAX 0.314274 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24195.8 LDB: =============== DONE WITH MIGRATION ================ 24195.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45318500 157.041 -119.293 102.032 -119.293 289.86 -88.1778 102.032 -88.1778 -434.784 GPRESSURE: 45318500 96.1513 -43.19 75.9337 -99.6411 391.782 -314.521 -167.456 -154.144 -406.109 PRESSAVG: 45318500 -37.2897 -14.1386 69.8445 -14.1386 67.2774 -65.7841 69.8445 -65.7841 0.701571 GPRESSAVG: 45318500 -37.7716 -12.3497 70.8942 -12.4762 67.6564 -65.3773 66.8037 -63.6322 -2.0383 TIMING: 45318500 CPU: 24195.2, 0.00841844/step Wall: 24195.2, 0.00841844/step, 10.9475 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45318500 1846.9152 10276.1074 6839.0184 71.8078 -67751.9351 -611.8896 0.0000 0.0000 21941.7127 -27388.2632 310.1173 -49329.9759 -27214.8458 309.7428 4.0392 27.2745 311993.5974 10.2298 9.2822 PRESSURE: 45319000 439.371 71.7917 -207.023 71.7917 473.884 239.746 -207.023 239.746 508.229 GPRESSURE: 45319000 545.915 118.399 -215.81 158.193 595.216 70.2549 -6.12509 262.902 437.251 PRESSAVG: 45319000 -34.9261 -34.4302 5.49947 -34.4302 33.8594 -37.9681 5.49947 -37.9681 -8.66674 GPRESSAVG: 45319000 -35.4456 -35.2929 5.63044 -36.6203 33.8801 -40.6041 4.20253 -35.9853 -6.24782 TIMING: 45319000 CPU: 24199.4, 0.00839712/step Wall: 24199.4, 0.00839712/step, 10.9186 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45319000 1862.7103 10397.7252 6835.1529 79.8157 -67726.5451 -508.6289 0.0000 0.0000 21993.8256 -27065.9442 310.8539 -49059.7699 -26899.3312 309.7185 473.8280 526.1272 311728.9672 -3.2445 -2.6044 PRESSURE: 45319500 217.892 225.824 -52.3419 225.824 342.153 -103.087 -52.3419 -103.087 52.9116 GPRESSURE: 45319500 192.952 355.183 -94.458 233.35 418.001 -150.268 -157.237 92.3128 89.5403 PRESSAVG: 45319500 -25.8348 33.7628 -26.0741 33.7628 -39.3519 89.5598 -26.0741 89.5598 -15.2602 GPRESSAVG: 45319500 -27.7303 34.7599 -28.2298 34.0514 -41.7726 91.4072 -26.5641 89.9475 -13.1557 TIMING: 45319500 CPU: 24203.6, 0.00843581/step Wall: 24203.6, 0.00843581/step, 10.9677 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45319500 1831.4151 10315.5296 6836.1228 74.0264 -67697.4757 -572.1128 0.0000 0.0000 22048.5213 -27163.9732 311.6269 -49212.4945 -26987.8113 310.3023 204.3189 233.4976 311229.3506 -26.8156 -27.5529 LDB: ============= START OF LOAD BALANCING ============== 24209 LDB: ============== END OF LOAD BALANCING =============== 24209 LDB: =============== DONE WITH MIGRATION ================ 24209 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24209.3 LDB: Largest compute 1378 load 0.044072 is 14.7% of average load 0.299691 LDB: Average compute 0.010212 is 3.4% of average load 0.299691 LDB: TIME 24209.3 LOAD: AVG 0.299691 MAX 0.323525 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24209.3 LOAD: AVG 0.299691 MAX 0.323525 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24209.3 LOAD: AVG 0.299691 MAX 0.31597 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24209.3 LDB: =============== DONE WITH MIGRATION ================ 24209.3 Info: useSync: 1 useProxySync: 0 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 736.147 73.2454 -128.244 73.2454 -122.381 437.425 -128.244 437.425 479.031 GPRESSURE: 45320000 789.292 197.634 -159.893 79.6473 -99.9471 213.251 -100.153 223.037 444.172 PRESSAVG: 45320000 12.5295 -2.5722 -20.9654 -2.5722 25.559 -37.5671 -20.9654 -37.5671 19.3248 GPRESSAVG: 45320000 11.8556 -2.96445 -21.556 -2.96351 24.3684 -37.1891 -21.9279 -37.114 19.3159 TIMING: 45320000 CPU: 24207.9, 0.00847738/step Wall: 24207.9, 0.00847738/step, 11.0206 hours remaining, 3874.980469 MB of memory 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 1854.7721 10257.1423 6863.5385 97.3892 -67580.2423 -587.8807 0.0000 0.0000 21921.9482 -27173.3326 309.8380 -49095.2808 -26998.6600 310.6645 364.2655 377.8388 310774.8155 19.1378 18.5133 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45320000 PRESSURE: 45320500 -163.918 105.141 236.408 105.141 66.9611 152.07 236.408 152.07 109.882 GPRESSURE: 45320500 -282.301 60.513 156.023 -96.7943 248.574 60.3499 412.702 204.922 70.41 PRESSAVG: 45320500 -53.7984 -66.876 57.9075 -66.876 36.5915 -12.3555 57.9075 -12.3555 -2.64511 GPRESSAVG: 45320500 -54.7024 -67.5306 55.8062 -65.9803 38.1685 -12.7442 60.188 -11.4743 -2.54457 TIMING: 45320500 CPU: 24212.1, 0.00842338/step Wall: 24212.1, 0.00842338/step, 10.9492 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45320500 1878.6513 10355.1814 6840.6757 79.9380 -67655.3089 -604.8963 0.0000 0.0000 22130.2985 -26975.4603 312.7827 -49105.7588 -26799.2349 311.6270 4.3081 12.2277 311108.0974 -6.6174 -6.3595 PRESSURE: 45321000 381.883 50.4695 -241.748 50.4695 -138.884 -188.273 -241.748 -188.273 138.829 GPRESSURE: 45321000 296.738 -0.296528 -293.377 34.5473 -19.8546 -106.11 -144.51 -144.739 71.8297 PRESSAVG: 45321000 55.3042 -19.5937 -10.3661 -19.5937 30.3331 -37.1355 -10.3661 -37.1355 1.03679 GPRESSAVG: 45321000 55.8696 -17.8617 -7.45828 -19.1467 31.7261 -37.5611 -10.4518 -37.6988 0.876611 TIMING: 45321000 CPU: 24216.3, 0.0084895/step Wall: 24216.3, 0.0084895/step, 11.034 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45321000 1882.8480 10412.1343 6902.4171 88.1755 -68044.4711 -504.7325 0.0000 0.0000 21803.6695 -27459.9592 308.1663 -49263.6288 -27293.6328 310.2851 127.2760 116.2377 311034.0273 28.8914 29.4908 PRESSURE: 45321500 156.188 -472.712 -170.304 -472.712 354.019 150.65 -170.304 150.65 390.443 GPRESSURE: 45321500 334.386 -363.005 -190.834 -466.345 425.037 -82.1808 -321.684 201.348 300.612 PRESSAVG: 45321500 -34.1464 21.4559 -51.8797 21.4559 27.3959 -34.2651 -51.8797 -34.2651 -13.4415 GPRESSAVG: 45321500 -34.8223 21.3611 -52.2024 22.1503 28.3053 -35.2164 -51.8697 -32.5384 -13.4801 TIMING: 45321500 CPU: 24220.6, 0.00844189/step Wall: 24220.6, 0.00844189/step, 10.9709 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45321500 1873.9036 10406.6439 6837.7754 73.9557 -67791.1399 -544.5211 0.0000 0.0000 21851.5479 -27291.8345 308.8430 -49143.3824 -27118.3507 310.6112 300.2164 353.3450 310981.7203 -6.7307 -6.6657 LDB: ============= START OF LOAD BALANCING ============== 24222.5 LDB: ============== END OF LOAD BALANCING =============== 24222.5 LDB: =============== DONE WITH MIGRATION ================ 24222.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24222.9 LDB: Largest compute 1532 load 0.042455 is 14.1% of average load 0.300249 LDB: Average compute 0.010232 is 3.4% of average load 0.300249 LDB: TIME 24222.9 LOAD: AVG 0.300249 MAX 0.333351 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24222.9 LOAD: AVG 0.300249 MAX 0.333351 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24222.9 LOAD: AVG 0.300249 MAX 0.316565 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24222.9 LDB: =============== DONE WITH MIGRATION ================ 24222.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45322000 185.404 -151.353 -272.114 -151.353 -362.635 -279.167 -272.114 -279.167 373.894 GPRESSURE: 45322000 149.308 -125.714 -196.237 -61.1771 -225.666 -242.728 -197.411 -120.792 308.226 PRESSAVG: 45322000 10.8162 -0.79373 7.81343 -0.79373 -12.1651 -27.838 7.81343 -27.838 26.5331 GPRESSAVG: 45322000 10.055 -0.573671 6.84516 -1.55693 -12.4892 -26.1148 6.14276 -27.4814 29.0829 TIMING: 45322000 CPU: 24224.8, 0.00846304/step Wall: 24224.8, 0.00846304/step, 10.9972 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45322000 1837.9931 10384.1757 6767.9217 80.7166 -67863.9009 -480.8263 0.0000 0.0000 22068.2413 -27205.6787 311.9056 -49273.9200 -27022.8772 309.9864 65.5547 77.2893 311384.9624 8.3947 8.8829 PRESSURE: 45322500 -933.401 311.982 -245.918 311.982 -129.279 -309.282 -245.918 -309.282 -570.013 GPRESSURE: 45322500 -778.386 194.566 -150.173 431.649 -161.235 -152.714 -202.041 -245.351 -503.653 PRESSAVG: 45322500 -20.1904 -10.3205 -4.94961 -10.3205 4.59229 27.8589 -4.94961 27.8589 21.6708 GPRESSAVG: 45322500 -18.6961 -12.3132 -5.31867 -6.37129 4.41632 27.8497 -4.5349 29.7743 21.0846 TIMING: 45322500 CPU: 24229, 0.00844229/step Wall: 24229, 0.00844229/step, 10.9691 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45322500 1988.0018 10366.0997 6883.9343 77.3206 -67713.4616 -671.8779 0.0000 0.0000 22037.8391 -27032.1440 311.4759 -49069.9832 -26858.7965 312.5907 -544.2310 -481.0913 311837.8616 2.0242 2.2683 PRESSURE: 45323000 714.849 -54.6289 15.0158 -54.6289 -443.421 107.734 15.0158 107.734 154.831 GPRESSURE: 45323000 703.616 -77.6658 39.7741 -82.7734 -400.168 22.5872 24.2828 198.339 105.467 PRESSAVG: 45323000 71.742 28.4953 -31.6139 28.4953 -32.4466 3.92658 -31.6139 3.92658 11.5987 GPRESSAVG: 45323000 70.8852 28.9329 -33.6207 27.296 -33.9472 3.26137 -32.9684 4.67215 13.0729 TIMING: 45323000 CPU: 24233.2, 0.00843301/step Wall: 24233.2, 0.00843301/step, 10.9559 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45323000 1893.4279 10456.9180 6877.4748 84.0143 -67590.2000 -779.5749 0.0000 0.0000 21872.6535 -27185.2864 309.1413 -49057.9398 -27012.5721 312.1621 142.0863 136.3051 311176.3049 16.9647 16.6703 LDB: ============= START OF LOAD BALANCING ============== 24236 LDB: ============== END OF LOAD BALANCING =============== 24236 LDB: =============== DONE WITH MIGRATION ================ 24236 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24236.4 LDB: Largest compute 1378 load 0.042812 is 14.3% of average load 0.300220 LDB: Average compute 0.010262 is 3.4% of average load 0.300220 LDB: TIME 24236.4 LOAD: AVG 0.30022 MAX 0.330396 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24236.4 LOAD: AVG 0.30022 MAX 0.330396 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24236.4 LOAD: AVG 0.30022 MAX 0.316569 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24236.4 LDB: =============== DONE WITH MIGRATION ================ 24236.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45323500 -804.066 84.4751 -126.983 84.4751 -1135.08 83.1587 -126.983 83.1587 -84.1723 GPRESSURE: 45323500 -799.088 70.7708 -313.043 -12.685 -1105.9 19.1236 167.046 9.95621 -118.324 PRESSAVG: 45323500 83.3033 -42.5069 48.9996 -42.5069 -72.5098 -38.766 48.9996 -38.766 7.82213 GPRESSAVG: 45323500 80.7041 -44.3902 47.9852 -43.9646 -73.6483 -38.6393 51.1819 -39.576 8.75966 TIMING: 45323500 CPU: 24237.4, 0.0084216/step Wall: 24237.4, 0.0084216/step, 10.9399 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45323500 1905.5653 10348.8318 6893.4042 81.9543 -67707.0391 -625.5688 0.0000 0.0000 21814.4113 -27288.4410 308.3181 -49102.8523 -27108.8970 311.0892 -674.4408 -674.4373 312451.5350 6.2052 5.2718 PRESSURE: 45324000 127.505 63.0186 22.6144 63.0186 430.766 -258.087 22.6144 -258.087 380.357 GPRESSURE: 45324000 196.602 43.0229 -81.709 1.71899 405.214 -338.182 -80.6558 -229.203 412.237 PRESSAVG: 45324000 19.4444 -0.59223 -6.77151 -0.59223 -21.9268 -56.97 -6.77151 -56.97 11.6342 GPRESSAVG: 45324000 19.4638 0.745928 -5.77581 -0.486374 -22.5153 -55.6808 -6.87595 -56.1259 11.9355 TIMING: 45324000 CPU: 24241.6, 0.00839742/step Wall: 24241.6, 0.00839742/step, 10.9073 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45324000 1907.3528 10331.4377 6829.2753 88.2734 -67861.5924 -574.1491 0.0000 0.0000 21942.7316 -27336.6707 310.1317 -49279.4023 -27163.9323 310.5594 312.8763 338.0177 310310.5024 3.0506 2.9613 PRESSURE: 45324500 111.344 169.748 401.177 169.748 70.8709 -221.466 401.177 -221.466 62.0666 GPRESSURE: 45324500 40.8775 237.55 330.276 301.698 143.427 -196.973 430.062 -196.239 92.0723 PRESSAVG: 45324500 -17.346 32.4009 11.9975 32.4009 26.5114 -73.9762 11.9975 -73.9762 -8.50929 GPRESSAVG: 45324500 -18.4335 30.4507 13.758 34.1437 26.4124 -73.6365 11.2043 -76.4814 -6.65813 TIMING: 45324500 CPU: 24245.9, 0.0084516/step Wall: 24245.9, 0.00845161/step, 10.9765 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45324500 1857.7329 10282.3033 6842.7380 73.8206 -67928.2983 -578.6999 0.0000 0.0000 21937.1721 -27513.2313 310.0531 -49450.4034 -27343.1498 310.2478 81.4271 92.1255 310075.6930 0.2187 0.4403 LDB: ============= START OF LOAD BALANCING ============== 24249.5 LDB: ============== END OF LOAD BALANCING =============== 24249.5 LDB: =============== DONE WITH MIGRATION ================ 24249.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24249.9 LDB: Largest compute 1114 load 0.042206 is 14.0% of average load 0.301115 LDB: Average compute 0.010279 is 3.4% of average load 0.301115 LDB: TIME 24249.9 LOAD: AVG 0.301115 MAX 0.324317 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24249.9 LOAD: AVG 0.301115 MAX 0.324317 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24249.9 LOAD: AVG 0.301115 MAX 0.317668 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24249.9 LDB: =============== DONE WITH MIGRATION ================ 24249.9 Info: useSync: 1 useProxySync: 0 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 188.535 112.806 -579.965 112.806 79.9873 -114.93 -579.965 -114.93 548.495 GPRESSURE: 45325000 94.0315 57.6193 -397.011 45.3734 157.63 -231.265 -496.698 -187.458 613.011 PRESSAVG: 45325000 57.8737 -25.6074 -23.3876 -25.6074 -21.6535 -52.7421 -23.3876 -52.7421 17.4646 GPRESSAVG: 45325000 57.1928 -26.2067 -23.8164 -28.715 -20.7283 -52.292 -22.3241 -51.3774 16.5447 TIMING: 45325000 CPU: 24250.1, 0.00848946/step Wall: 24250.1, 0.00848946/step, 11.0245 hours remaining, 3874.980469 MB of memory 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 1872.9608 10350.2491 6836.9966 94.0089 -67611.9067 -802.5925 0.0000 0.0000 21923.5602 -27336.7236 309.8608 -49260.2838 -27172.0893 309.1780 272.3390 288.2244 310241.4613 17.8949 17.6697 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45325000 PRESSURE: 45325500 78.2318 -250.869 86.5549 -250.869 232.104 162.798 86.5549 162.798 -52.4782 GPRESSURE: 45325500 28.7214 -201.785 -102.917 -302.078 282.864 186.842 112.935 232.348 48.932 PRESSAVG: 45325500 -7.04954 3.9601 -16.217 3.9601 25.8161 -37.4208 -16.217 -37.4208 -8.82768 GPRESSAVG: 45325500 -8.15682 6.47857 -16.8158 3.56758 26.4079 -38.9376 -15.7524 -37.7603 -8.06323 TIMING: 45325500 CPU: 24254.3, 0.00845658/step Wall: 24254.3, 0.00845658/step, 10.9806 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45325500 1826.9433 10320.4731 6863.1547 100.8789 -67881.5441 -573.7766 0.0000 0.0000 22006.0625 -27337.8083 311.0268 -49343.8709 -27162.1793 310.3648 85.9526 120.1724 309134.2799 3.3130 3.3960 PRESSURE: 45326000 -759.515 -293.18 99.0287 -293.18 -644.401 67.5209 99.0287 67.5209 -17.6466 GPRESSURE: 45326000 -709.297 -153.314 32.5432 -379.424 -641.731 97.3821 132.08 92.9026 -50.0337 PRESSAVG: 45326000 9.61475 -47.7633 -50.9808 -47.7633 -6.86653 -0.468671 -50.9808 -0.468671 15.1716 GPRESSAVG: 45326000 7.47943 -49.6684 -51.6408 -47.7396 -7.0182 1.39301 -50.0505 0.559155 15.9106 TIMING: 45326000 CPU: 24258.5, 0.00842552/step Wall: 24258.5, 0.00842552/step, 10.9391 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45326000 1883.1691 10313.4340 6846.6953 78.3833 -67541.9441 -822.5138 0.0000 0.0000 22105.9780 -27136.7983 312.4390 -49242.7763 -26968.9859 311.1096 -473.8540 -467.0207 310663.7515 5.9733 5.4573 LDB: ============= START OF LOAD BALANCING ============== 24263 LDB: ============== END OF LOAD BALANCING =============== 24263 LDB: =============== DONE WITH MIGRATION ================ 24263 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24263.4 LDB: Largest compute 145 load 0.046099 is 15.3% of average load 0.300365 LDB: Average compute 0.010218 is 3.4% of average load 0.300365 LDB: TIME 24263.4 LOAD: AVG 0.300365 MAX 0.32648 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24263.4 LOAD: AVG 0.300365 MAX 0.32648 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24263.4 LOAD: AVG 0.300365 MAX 0.3167 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24263.4 LDB: =============== DONE WITH MIGRATION ================ 24263.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45326500 129.765 327.139 -329.642 327.139 -413.476 146.037 -329.642 146.037 -160.132 GPRESSURE: 45326500 327.505 56.8128 -280.366 297.229 -377.85 45.0216 -278.454 310.913 -322.874 PRESSAVG: 45326500 0.87784 58.5345 -32.1981 58.5345 3.13238 60.2565 -32.1981 60.2565 18.4689 GPRESSAVG: 45326500 1.31361 57.947 -30.6488 58.2271 2.72577 59.7797 -31.4615 62.7687 17.4713 TIMING: 45326500 CPU: 24262.8, 0.00847774/step Wall: 24262.8, 0.00847775/step, 11.0058 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45326500 1882.9471 10171.5963 6866.0514 86.2759 -67818.8689 -599.4230 0.0000 0.0000 22202.1181 -27209.3032 313.7978 -49411.4213 -27022.2392 311.6708 -147.9476 -124.4062 311420.1898 7.4930 7.1702 PRESSURE: 45327000 248.442 -190.17 -320.194 -190.17 -434.663 221.729 -320.194 221.729 -26.21 GPRESSURE: 45327000 76.4296 39.7517 -214.783 -104.387 -345.384 214.566 -471.975 151.747 116.969 PRESSAVG: 45327000 -86.1614 49.2928 -50.3805 49.2928 106.128 -11.4747 -50.3805 -11.4747 26.3016 GPRESSAVG: 45327000 -87.3587 49.0069 -51.8975 47.838 108.297 -10.0829 -51.5533 -12.8491 26.8709 TIMING: 45327000 CPU: 24267, 0.00849892/step Wall: 24267, 0.00849892/step, 11.0321 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45327000 1881.3172 10384.8329 6824.3519 74.7351 -67955.9980 -650.7996 0.0000 0.0000 21978.5137 -27463.0468 310.6375 -49441.5605 -27292.1853 310.6232 -70.8106 -50.6618 310546.4415 15.4228 15.9364 PRESSURE: 45327500 21.5289 -358.884 218.726 -358.884 -426.191 -303.587 218.726 -303.587 587.21 GPRESSURE: 45327500 -91.7765 -313.992 309.307 -126.546 -441.596 -250.556 72.4395 -181.962 672.07 PRESSAVG: 45327500 -3.05779 7.32762 15.0648 7.32762 22.178 5.22792 15.0648 5.22792 2.29218 GPRESSAVG: 45327500 -1.89424 7.48982 15.7383 6.50517 21.7901 6.90865 16.0175 6.74916 1.41141 TIMING: 45327500 CPU: 24271.3, 0.00849513/step Wall: 24271.3, 0.00849513/step, 11.026 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45327500 1905.8710 10217.7570 6887.4328 76.5696 -67878.3627 -809.0708 0.0000 0.0000 21842.5179 -27757.2853 308.7153 -49599.8032 -27583.6889 309.5234 60.8495 46.2326 310032.8028 7.1375 7.1024 LDB: ============= START OF LOAD BALANCING ============== 24276.6 LDB: ============== END OF LOAD BALANCING =============== 24276.6 LDB: =============== DONE WITH MIGRATION ================ 24276.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24277 LDB: Largest compute 145 load 0.041149 is 13.7% of average load 0.301432 LDB: Average compute 0.010251 is 3.4% of average load 0.301432 LDB: TIME 24277 LOAD: AVG 0.301432 MAX 0.324268 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24277 LOAD: AVG 0.301432 MAX 0.324268 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24277 LOAD: AVG 0.301432 MAX 0.317849 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24277 LDB: =============== DONE WITH MIGRATION ================ 24277 Info: useSync: 1 useProxySync: 0 PRESSURE: 45328000 -56.5009 9.11565 -95.0439 9.11565 -391.973 237.338 -95.0439 237.338 411.656 GPRESSURE: 45328000 1.98708 124.089 -65.7814 119.448 -239.974 306.38 -46.6596 269.498 263.919 PRESSAVG: 45328000 -3.58346 9.40285 0.888279 9.40285 -28.7206 14.1768 0.888279 14.1768 -22.4071 GPRESSAVG: 45328000 -2.66607 8.71427 0.888315 9.95675 -27.8688 15.756 1.48939 13.8346 -23.2095 TIMING: 45328000 CPU: 24275.5, 0.00849711/step Wall: 24275.5, 0.00849711/step, 11.0274 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45328000 1840.5175 10237.0188 6861.6958 93.1130 -68057.4674 -646.6557 0.0000 0.0000 21959.4937 -27712.2843 310.3686 -49671.7780 -27544.2795 308.0730 -12.2727 8.6438 310699.7893 -18.2371 -17.9148 PRESSURE: 45328500 -135.82 167.002 -277.297 167.002 -18.8723 -88.3957 -277.297 -88.3957 -210.036 GPRESSURE: 45328500 -12.4935 242.629 -146.096 220.436 -17.582 35.652 -149.293 -4.46441 -333.527 PRESSAVG: 45328500 -24.9554 27.4396 -74.0857 27.4396 31.4268 9.78821 -74.0857 9.78821 19.6186 GPRESSAVG: 45328500 -24.5625 30.0687 -74.6629 27.1912 31.1059 8.29545 -72.8889 10.7152 20.496 TIMING: 45328500 CPU: 24279.8, 0.00848137/step Wall: 24279.8, 0.00848137/step, 11.0058 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45328500 1898.2194 10336.8276 6875.1713 78.6733 -67793.4708 -752.3119 0.0000 0.0000 21784.7169 -27572.1742 307.8984 -49356.8911 -27412.3193 308.7233 -121.5763 -121.2009 310197.5244 8.6967 9.0132 PRESSURE: 45329000 52.3761 -182.951 478.582 -182.951 -62.1146 -402.332 478.582 -402.332 29.6508 GPRESSURE: 45329000 218.901 -207.921 474.203 -265.278 -83.9907 -350.919 602.44 -223.264 -38.0199 PRESSAVG: 45329000 -43.3236 -19.0328 47.2432 -19.0328 65.3785 3.2897 47.2432 3.2897 25.282 GPRESSAVG: 45329000 -42.1867 -19.5849 46.5027 -20.4031 67.0841 3.10433 46.5682 4.36257 24.6181 TIMING: 45329000 CPU: 24284.1, 0.00857473/step Wall: 24284.1, 0.00857473/step, 11.1257 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45329000 1840.7204 10270.0454 6850.1925 74.8519 -67788.0009 -699.0090 0.0000 0.0000 21803.3072 -27647.8924 308.1611 -49451.1996 -27475.7794 308.3620 6.6374 32.2967 310549.9289 15.7790 16.5051 PRESSURE: 45329500 -45.2209 5.63064 139.02 5.63064 -280.124 354.511 139.02 354.511 -213.285 GPRESSURE: 45329500 -60.689 -74.9523 114.653 -176.95 -247.135 35.5121 297.637 170.971 -225.313 PRESSAVG: 45329500 -31.6982 -9.57409 -39.275 -9.57409 41.432 -9.80138 -39.275 -9.80138 -7.47842 GPRESSAVG: 45329500 -30.6851 -8.90524 -38.3036 -7.73375 42.3544 -9.9947 -39.8607 -11.3812 -8.69406 TIMING: 45329500 CPU: 24288.3, 0.00848581/step Wall: 24288.3, 0.00848581/step, 11.0092 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45329500 1890.9084 10270.3258 6830.2577 88.6135 -67830.2348 -635.2028 0.0000 0.0000 22043.2998 -27342.0324 311.5531 -49385.3322 -27175.6310 309.2355 -179.5434 -177.7125 309983.0842 0.7518 0.9917 LDB: ============= START OF LOAD BALANCING ============== 24290.3 LDB: ============== END OF LOAD BALANCING =============== 24290.3 LDB: =============== DONE WITH MIGRATION ================ 24290.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24290.6 LDB: Largest compute 3088 load 0.044436 is 14.7% of average load 0.301911 LDB: Average compute 0.010292 is 3.4% of average load 0.301911 LDB: TIME 24290.6 LOAD: AVG 0.301911 MAX 0.327233 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24290.6 LOAD: AVG 0.301911 MAX 0.327233 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24290.6 LOAD: AVG 0.301911 MAX 0.318421 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24290.6 LDB: =============== DONE WITH MIGRATION ================ 24290.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45330000 WRITING COORDINATES TO RESTART FILE AT STEP 45330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45330000 97.1243 -41.1935 10.692 -41.1935 -353.263 54.7402 10.692 54.7402 -613.878 GPRESSURE: 45330000 187.396 78.6311 129.155 39.7464 -338.603 166.359 -4.0678 -49.585 -654.771 PRESSAVG: 45330000 -81.9014 18.6308 36.1307 18.6308 35.7945 -38.7134 36.1307 -38.7134 5.76866 GPRESSAVG: 45330000 -82.5743 18.1073 36.2096 18.1774 37.4565 -40.1941 35.4189 -38.9922 6.18873 TIMING: 45330000 CPU: 24292.6, 0.00854199/step Wall: 24292.6, 0.00854199/step, 11.0809 hours remaining, 3874.980469 MB of memory 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 1907.5262 10126.4315 6823.8551 80.4853 -67556.4430 -847.4673 0.0000 0.0000 22105.5629 -27360.0492 312.4331 -49465.6121 -27191.3645 309.8911 -290.0056 -268.6597 310056.7695 -13.4461 -12.9764 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45330000 PRESSURE: 45330500 -18.967 249.004 -424.804 249.004 -39.8902 -359.952 -424.804 -359.952 -58.1412 GPRESSURE: 45330500 57.0071 -29.0475 -347.278 205.256 -111.271 -390.043 -393.633 -233.082 -11.608 PRESSAVG: 45330500 -35.3372 -42.7568 48.4385 -42.7568 66.669 70.6552 48.4385 70.6552 -6.33294 GPRESSAVG: 45330500 -34.5656 -44.7183 48.8311 -45.3012 67.542 70.4393 48.4853 73.396 -7.12794 TIMING: 45330500 CPU: 24296.8, 0.00849554/step Wall: 24296.8, 0.00849554/step, 11.0194 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45330500 1847.1516 10305.6185 6818.3601 90.7331 -67917.3353 -583.8381 0.0000 0.0000 21983.4673 -27455.8428 310.7075 -49439.3101 -27277.4835 309.7066 -38.9994 -21.9572 311639.9169 8.3330 8.6162 PRESSURE: 45331000 -124.56 -41.1367 296.954 -41.1367 633.629 79.4847 296.954 79.4847 464.984 GPRESSURE: 45331000 -42.7114 75.2955 355.38 -110.171 608.103 148.948 336.468 -44.2138 456.327 PRESSAVG: 45331000 -79.8552 -38.1654 -39.4962 -38.1654 53.335 -10.3307 -39.4962 -10.3307 14.1663 GPRESSAVG: 45331000 -79.2161 -36.4851 -39.9951 -36.9865 52.9394 -10.5919 -41.0431 -10.4429 14.7801 TIMING: 45331000 CPU: 24301.1, 0.00848736/step Wall: 24301.1, 0.00848736/step, 11.0076 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45331000 1889.6978 10341.7954 6868.1366 82.3996 -68099.0358 -593.2479 0.0000 0.0000 21686.4932 -27823.7612 306.5101 -49510.2544 -27653.3313 309.0707 324.6843 340.5729 309596.4282 -4.1180 -3.8322 LDB: ============= START OF LOAD BALANCING ============== 24303.9 LDB: ============== END OF LOAD BALANCING =============== 24303.9 LDB: =============== DONE WITH MIGRATION ================ 24303.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24304.2 LDB: Largest compute 1532 load 0.042300 is 14.0% of average load 0.301820 LDB: Average compute 0.010325 is 3.4% of average load 0.301820 LDB: TIME 24304.2 LOAD: AVG 0.30182 MAX 0.327282 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24304.2 LOAD: AVG 0.30182 MAX 0.327282 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24304.2 LOAD: AVG 0.30182 MAX 0.318217 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24304.2 LDB: =============== DONE WITH MIGRATION ================ 24304.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45331500 -235.91 -122.462 -479.979 -122.462 -62.555 -183.655 -479.979 -183.655 25.354 GPRESSURE: 45331500 -126.933 -223.606 -510.964 -135.723 -141.455 -207.914 -245.77 -368.569 45.8546 PRESSAVG: 45331500 -7.60037 -54.7803 -62.9007 -54.7803 14.2252 -88.9048 -62.9007 -88.9048 -9.82932 GPRESSAVG: 45331500 -7.31977 -56.221 -61.7299 -54.1282 13.5408 -89.0475 -60.7619 -87.5098 -9.50195 TIMING: 45331500 CPU: 24305.3, 0.00849368/step Wall: 24305.3, 0.00849368/step, 11.0147 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45331500 1841.0366 10238.3991 6903.9658 72.3449 -68087.2401 -660.0865 0.0000 0.0000 22013.4645 -27678.1157 311.1314 -49691.5802 -27509.9609 308.8401 -91.0369 -74.1776 309504.0227 -1.0682 -1.0936 PRESSURE: 45332000 472.732 -164.957 -250.563 -164.957 -104.158 -185.226 -250.563 -185.226 -676.927 GPRESSURE: 45332000 476.269 -36.4638 -222.435 -241.064 -151.993 -199.644 -291.017 -83.4781 -566.917 PRESSAVG: 45332000 -36.8421 -3.17915 42.4855 -3.17915 52.007 -5.66973 42.4855 -5.66973 -11.3857 GPRESSAVG: 45332000 -39.131 -4.24872 43.6183 -2.56488 53.4453 -6.54943 42.3488 -6.21205 -11.2747 TIMING: 45332000 CPU: 24309.5, 0.00846889/step Wall: 24309.5, 0.00846889/step, 10.9813 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45332000 1907.1553 10337.4695 6855.5209 87.4781 -67787.1554 -791.1188 0.0000 0.0000 21887.0084 -27503.6419 309.3441 -49390.6503 -27326.5232 309.5583 -102.7843 -80.8804 310309.1321 1.2597 1.0132 PRESSURE: 45332500 131.435 -61.5409 -427.646 -61.5409 -418.64 86.5427 -427.646 86.5427 -155.195 GPRESSURE: 45332500 228.041 -234.339 -313.331 -217.09 -325.216 -80.928 -399.102 -63.5852 -284.273 PRESSAVG: 45332500 -3.28671 -31.0019 -46.8244 -31.0019 18.2045 -25.9169 -46.8244 -25.9169 -9.0696 GPRESSAVG: 45332500 -3.28603 -30.7667 -47.335 -32.2742 17.6462 -26.8582 -47.6684 -27.3139 -8.62269 TIMING: 45332500 CPU: 24313.8, 0.00847321/step Wall: 24313.8, 0.00847321/step, 10.9858 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45332500 1887.1225 10312.9934 6850.4477 83.7394 -67631.7940 -871.5132 0.0000 0.0000 21960.0102 -27408.9940 310.3759 -49369.0042 -27234.0209 309.6968 -147.4667 -127.1491 308757.5442 1.9494 1.9125 LDB: ============= START OF LOAD BALANCING ============== 24317.5 LDB: ============== END OF LOAD BALANCING =============== 24317.5 LDB: =============== DONE WITH MIGRATION ================ 24317.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24317.8 LDB: Largest compute 586 load 0.042709 is 14.1% of average load 0.302044 LDB: Average compute 0.010330 is 3.4% of average load 0.302044 LDB: TIME 24317.8 LOAD: AVG 0.302044 MAX 0.321969 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24317.8 LOAD: AVG 0.302044 MAX 0.321969 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24317.8 LOAD: AVG 0.302044 MAX 0.318405 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24317.8 LDB: =============== DONE WITH MIGRATION ================ 24317.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45333000 -426.663 307.907 -33.8708 307.907 -156.141 -317.138 -33.8708 -317.138 -519.892 GPRESSURE: 45333000 -525.941 194.663 98.2998 -49.1617 -22.5614 -392.808 -112.794 -281.276 -409.532 PRESSAVG: 45333000 34.0098 -15.0891 -3.39435 -15.0891 -39.0087 -3.33115 -3.39435 -3.33115 -31.2882 GPRESSAVG: 45333000 36.6037 -13.6104 -2.67854 -15.4976 -40.1471 -2.22503 -4.25416 -4.09017 -32.0344 TIMING: 45333000 CPU: 24318.1, 0.00854233/step Wall: 24318.1, 0.00854233/step, 11.0742 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45333000 1912.6716 10255.1851 6874.1501 78.8691 -67746.8652 -639.6955 0.0000 0.0000 21901.6316 -27364.0532 309.5508 -49265.6848 -27195.8586 310.6327 -367.5650 -319.3448 309617.3933 -12.0957 -11.8593 PRESSURE: 45333500 -97.5904 224.099 273.016 224.099 -291.45 193.185 273.016 193.185 -353.274 GPRESSURE: 45333500 70.0854 315.023 303.326 336.813 -267.941 141.415 411.504 295.739 -477.747 PRESSAVG: 45333500 13.3723 8.16832 14.7683 8.16832 8.57852 74.4132 14.7683 74.4132 -37.5822 GPRESSAVG: 45333500 16.0586 7.60107 13.0609 8.54996 9.27396 73.973 14.5835 76.3195 -38.8821 TIMING: 45333500 CPU: 24322.3, 0.00849765/step Wall: 24322.3, 0.00849765/step, 11.0151 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45333500 1875.7107 10360.9273 6824.6818 79.6700 -68085.1745 -529.6564 0.0000 0.0000 22047.1730 -27426.6681 311.6079 -49473.8411 -27253.9865 309.9641 -247.4382 -225.2006 310177.4719 -5.2105 -4.5165 PRESSURE: 45334000 286.461 -69.7524 -77.1025 -69.7524 -245.776 21.0549 -77.1025 21.0549 -153.291 GPRESSURE: 45334000 212.503 -100.996 -112.319 27.4339 -235.809 -227.767 -169.173 -43.9208 -75.755 PRESSAVG: 45334000 32.8301 -22.1043 -4.22155 -22.1043 -26.5528 -30.968 -4.22155 -30.968 11.1874 GPRESSAVG: 45334000 33.416 -21.3318 -3.55623 -22.1593 -27.8615 -31.1329 -3.7301 -30.7603 12.2572 TIMING: 45334000 CPU: 24326.5, 0.0084952/step Wall: 24326.5, 0.0084952/step, 11.0107 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45334000 1860.8695 10294.4661 6863.3012 95.1507 -67708.3871 -587.3890 0.0000 0.0000 22171.3409 -27010.6477 313.3628 -49181.9886 -26843.7746 311.5231 -37.5356 -33.0205 310306.2677 5.8216 5.9373 LDB: ============= START OF LOAD BALANCING ============== 24331.1 LDB: ============== END OF LOAD BALANCING =============== 24331.1 LDB: =============== DONE WITH MIGRATION ================ 24331.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24331.4 LDB: Largest compute 103 load 0.042172 is 14.0% of average load 0.300758 LDB: Average compute 0.010254 is 3.4% of average load 0.300758 LDB: TIME 24331.4 LOAD: AVG 0.300758 MAX 0.326169 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24331.4 LOAD: AVG 0.300758 MAX 0.326169 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24331.4 LOAD: AVG 0.300758 MAX 0.316944 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24331.4 LDB: =============== DONE WITH MIGRATION ================ 24331.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45334500 -69.7988 -201.919 92.866 -201.919 253.819 -48.8377 92.866 -48.8377 -342.844 GPRESSURE: 45334500 48.426 -170.164 160.172 -227.159 175.102 -35.4466 186.472 -101.486 -332.173 PRESSAVG: 45334500 -34.078 35.9923 -50.9772 35.9923 -21.6649 3.18366 -50.9772 3.18366 10.276 GPRESSAVG: 45334500 -33.5083 37.3653 -50.8122 34.4885 -22.3403 4.3847 -51.9126 1.01075 9.40242 TIMING: 45334500 CPU: 24330.8, 0.00852558/step Wall: 24330.8, 0.00852558/step, 11.0489 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45334500 1859.9243 10362.8817 6887.8190 87.0481 -67793.6758 -530.3807 0.0000 0.0000 21941.8356 -27184.5477 310.1191 -49126.3833 -27023.0246 311.4611 -52.9411 -36.2149 310363.7553 -15.1556 -15.4821 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 251.322 -36.8108 103.953 -36.8108 524.735 -97.7198 103.953 -97.7198 778.111 GPRESSURE: 45335000 298.495 66.3917 78.6018 -6.59059 468.983 -133.093 67.0539 -369.622 810.485 PRESSAVG: 45335000 -2.42853 -5.93293 -69.6611 -5.93293 29.8606 -70.5999 -69.6611 -70.5999 25.2076 GPRESSAVG: 45335000 -3.67673 -3.05174 -68.9346 -6.16062 31.5621 -70.8225 -68.5155 -69.5514 23.5942 TIMING: 45335000 CPU: 24335, 0.00846903/step Wall: 24335, 0.00846903/step, 10.9745 hours remaining, 3874.980469 MB of memory 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 1819.6715 10286.9442 6900.2414 69.8119 -68009.2684 -472.3021 0.0000 0.0000 21912.1489 -27492.7527 309.6995 -49404.9016 -27326.1600 309.8541 518.0563 525.9877 309335.3532 17.5466 17.1599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45335000 PRESSURE: 45335500 -329.096 187.981 -27.5469 187.981 -172.9 17.7026 -27.5469 17.7026 -334.803 GPRESSURE: 45335500 -343.643 210.917 -173.737 280.375 -189.76 -23.1945 -116.787 -50.8335 -195.914 PRESSAVG: 45335500 10.6492 -14.1865 12.6135 -14.1865 -28.1199 9.0273 12.6135 9.0273 -13.4044 GPRESSAVG: 45335500 10.5744 -16.423 12.5252 -14.042 -27.2177 8.35884 12.0452 7.96737 -14.4289 TIMING: 45335500 CPU: 24339.4, 0.00869108/step Wall: 24339.4, 0.00869108/step, 11.261 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45335500 1907.7724 10262.4199 6908.2550 70.2973 -67701.0921 -562.4882 0.0000 0.0000 22046.2295 -27068.6062 311.5945 -49114.8358 -26898.3075 310.0916 -278.9331 -243.1058 309536.6614 -10.2917 -10.3574 LDB: ============= START OF LOAD BALANCING ============== 24344.7 LDB: ============== END OF LOAD BALANCING =============== 24344.7 LDB: =============== DONE WITH MIGRATION ================ 24344.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24345.1 LDB: Largest compute 103 load 0.044245 is 14.7% of average load 0.300978 LDB: Average compute 0.010248 is 3.4% of average load 0.300978 LDB: TIME 24345.1 LOAD: AVG 0.300978 MAX 0.3245 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24345.1 LOAD: AVG 0.300978 MAX 0.3245 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24345.1 LOAD: AVG 0.300978 MAX 0.317286 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24345.1 LDB: =============== DONE WITH MIGRATION ================ 24345.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45336000 119.324 598.038 13.6503 598.038 292.47 -6.21231 13.6503 -6.21231 99.0332 GPRESSURE: 45336000 132.681 603.377 23.495 387.874 326.576 49.5027 201.45 -53.9396 65.631 PRESSAVG: 45336000 -11.0693 77.1619 27.986 77.1619 -21.7433 6.21513 27.986 6.21513 -14.7948 GPRESSAVG: 45336000 -9.50461 77.4081 27.9767 76.458 -22.8084 5.92742 29.5792 7.72551 -14.1155 TIMING: 45336000 CPU: 24343.6, 0.00849051/step Wall: 24343.6, 0.00849051/step, 10.9999 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45336000 1860.4119 10222.7078 6813.3368 79.6706 -67551.5634 -648.0780 0.0000 0.0000 21924.0201 -27299.4941 309.8673 -49223.5142 -27122.3171 311.0313 170.2754 174.9627 310544.0255 -15.8692 -15.4762 PRESSURE: 45336500 49.0345 -269.93 292.294 -269.93 -605.769 -309.596 292.294 -309.596 -556.323 GPRESSURE: 45336500 -52.7859 -201.908 220.953 -393.42 -410.385 -293.038 229.198 -176.574 -558.395 PRESSAVG: 45336500 15.555 74.0101 68.5509 74.0101 -39.8844 -3.07666 68.5509 -3.07666 11.9597 GPRESSAVG: 45336500 15.5661 76.3857 69.7398 73.7606 -40.8333 -3.42393 68.0955 -1.78949 10.9789 TIMING: 45336500 CPU: 24347.9, 0.00850635/step Wall: 24347.9, 0.00850635/step, 11.0193 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45336500 1856.4965 10251.6530 6830.4423 83.9336 -67356.8865 -901.8455 0.0000 0.0000 22082.5926 -27153.6140 312.1085 -49236.2066 -26980.0566 311.2111 -371.0193 -340.5220 311130.5946 -4.1232 -4.7628 PRESSURE: 45337000 -253.521 -192.928 -17.0543 -192.928 -225.953 -218.405 -17.0543 -218.405 7.71897 GPRESSURE: 45337000 -137.083 -323.892 -38.1791 -250.472 -153.05 -309.198 -53.5133 13.7728 -110.947 PRESSAVG: 45337000 -55.2483 -39.36 -47.9874 -39.36 -18.378 -31.1518 -47.9874 -31.1518 -7.78669 GPRESSAVG: 45337000 -55.9295 -40.2738 -47.3719 -38.8473 -20.9179 -30.8174 -49.3613 -30.0121 -5.32828 TIMING: 45337000 CPU: 24352.1, 0.00852297/step Wall: 24352.1, 0.00852297/step, 11.0396 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45337000 1905.2249 10397.2942 6818.7646 70.6561 -67517.2098 -853.8055 0.0000 0.0000 22021.4831 -27157.5924 311.2448 -49179.0755 -26979.0003 310.0923 -157.2517 -133.6931 309600.3041 -27.1377 -27.3919 PRESSURE: 45337500 -593.9 -87.9001 -249.326 -87.9001 258.392 109.312 -249.326 109.312 -141.01 GPRESSURE: 45337500 -713.403 142.114 -317.505 -4.11903 225.325 29.9975 -92.1296 75.0415 52.875 PRESSAVG: 45337500 -24.0275 29.2292 -49.6779 29.2292 -25.596 28.5306 -49.6779 28.5306 24.935 GPRESSAVG: 45337500 -24.4518 30.932 -48.6754 30.1476 -25.6348 27.8111 -50.4925 27.5486 27.1174 TIMING: 45337500 CPU: 24356.4, 0.00856195/step Wall: 24356.4, 0.00856196/step, 11.0889 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45337500 1919.2243 10368.3440 6837.3873 81.5210 -68045.5058 -583.7267 0.0000 0.0000 21910.3623 -27512.3935 309.6742 -49422.7558 -27331.7835 310.8696 -158.8394 -145.0676 309273.2158 -8.2295 -7.6564 LDB: ============= START OF LOAD BALANCING ============== 24358.4 LDB: ============== END OF LOAD BALANCING =============== 24358.4 LDB: =============== DONE WITH MIGRATION ================ 24358.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24358.7 LDB: Largest compute 3258 load 0.043033 is 14.3% of average load 0.301622 LDB: Average compute 0.010313 is 3.4% of average load 0.301622 LDB: TIME 24358.7 LOAD: AVG 0.301622 MAX 0.324381 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24358.7 LOAD: AVG 0.301622 MAX 0.324381 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24358.8 LOAD: AVG 0.301622 MAX 0.318003 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24358.8 LDB: =============== DONE WITH MIGRATION ================ 24358.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45338000 107.147 405.742 -61.1165 405.742 144.336 -168.463 -61.1165 -168.463 351.181 GPRESSURE: 45338000 61.6518 387.11 -117.014 537.626 356.758 -160.44 -113.527 -151.137 297.092 PRESSAVG: 45338000 35.8813 30.4211 55.8597 30.4211 -3.88966 -14.735 55.8597 -14.735 -21.8505 GPRESSAVG: 45338000 35.8859 30.1261 55.8815 30.976 -5.56901 -14.4002 55.2731 -13.6083 -23.7914 TIMING: 45338000 CPU: 24360.7, 0.00850743/step Wall: 24360.7, 0.00850743/step, 11.0171 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45338000 1822.7101 10227.4122 6860.1863 83.2398 -67735.8516 -733.6964 0.0000 0.0000 21984.3753 -27491.6245 310.7203 -49475.9998 -27311.0206 309.6795 200.8878 238.5008 310515.1822 3.3804 2.1752 PRESSURE: 45338500 361.602 654.522 -335.884 654.522 74.7024 -227.044 -335.884 -227.044 -292.212 GPRESSURE: 45338500 401.224 379.118 -236.428 561.636 199.957 -280.978 -311.275 -332.542 -354.947 PRESSAVG: 45338500 68.6008 4.7658 -38.7066 4.7658 -44.7486 -125.888 -38.7066 -125.888 4.98489 GPRESSAVG: 45338500 68.6627 2.53042 -39.2774 6.71802 -43.8973 -124.923 -37.3313 -125.488 5.97714 TIMING: 45338500 CPU: 24364.9, 0.00848449/step Wall: 24364.9, 0.00848449/step, 10.9862 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45338500 1921.1615 10505.2906 6748.0879 82.3530 -68134.4884 -553.5962 0.0000 0.0000 22129.2624 -27301.9293 312.7681 -49431.1917 -27122.3826 310.9250 48.0309 82.0780 309438.3146 9.6124 10.2475 PRESSURE: 45339000 165.567 231.162 -319.663 231.162 -720.167 -142.082 -319.663 -142.082 279.626 GPRESSURE: 45339000 65.992 300.584 -320.197 479.3 -698.37 -92.4567 -157.281 -290.064 421.147 PRESSAVG: 45339000 25.3957 9.54816 12.2268 9.54816 7.41111 -16.0162 12.2268 -16.0162 1.03597 GPRESSAVG: 45339000 23.8334 11.7807 11.0084 10.8174 8.39312 -13.5503 11.1685 -15.5479 1.51409 TIMING: 45339000 CPU: 24369.2, 0.00851896/step Wall: 24369.2, 0.00851896/step, 11.0297 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45339000 1852.6594 10389.4864 6804.8619 81.8680 -67856.0663 -606.2426 0.0000 0.0000 22023.7830 -27309.6501 311.2773 -49333.4331 -27134.9564 310.7039 -91.6578 -70.4105 311996.4378 11.2809 11.2469 LDB: ============= START OF LOAD BALANCING ============== 24372 LDB: ============== END OF LOAD BALANCING =============== 24372 LDB: =============== DONE WITH MIGRATION ================ 24372 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24372.4 LDB: Largest compute 145 load 0.044161 is 14.7% of average load 0.300414 LDB: Average compute 0.010235 is 3.4% of average load 0.300414 LDB: TIME 24372.4 LOAD: AVG 0.300414 MAX 0.332737 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24372.4 LOAD: AVG 0.300414 MAX 0.332737 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24372.4 LOAD: AVG 0.300414 MAX 0.316541 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24372.4 LDB: =============== DONE WITH MIGRATION ================ 24372.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45339500 342.528 81.1166 207.574 81.1166 -130.237 269.089 207.574 269.089 8.27331 GPRESSURE: 45339500 365.938 32.2265 301.701 252.342 -97.9769 392.22 95.5756 286.516 28.4349 PRESSAVG: 45339500 -8.07757 -11.8289 -4.17999 -11.8289 -29.386 8.37619 -4.17999 8.37619 -22.7685 GPRESSAVG: 45339500 -6.72225 -13.0127 -5.17384 -12.5385 -29.5823 6.36974 -3.03245 9.10262 -23.8173 TIMING: 45339500 CPU: 24373.4, 0.00852253/step Wall: 24373.4, 0.00852253/step, 11.0331 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45339500 1869.0498 10277.7603 6839.4755 82.6157 -67861.2960 -593.9925 0.0000 0.0000 22002.4663 -27383.9209 310.9760 -49386.3872 -27205.1016 311.4573 73.5214 98.7986 310509.5078 -20.0774 -20.0406 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 19.7207 -231.948 -89.855 -231.948 -266.195 72.2638 -89.855 72.2638 211.773 GPRESSURE: 45340000 67.8819 -360.144 -55.8084 -300.347 -261.059 249.027 -162.87 49.8303 168.572 PRESSAVG: 45340000 38.5643 37.0246 -55.2799 37.0246 -72.7968 -16.9511 -55.2799 -16.9511 -16.0444 GPRESSAVG: 45340000 38.8075 34.4131 -54.8549 39.6258 -72.641 -17.6348 -54.4559 -17.7626 -15.5593 TIMING: 45340000 CPU: 24377.7, 0.0084932/step Wall: 24377.7, 0.0084932/step, 10.994 hours remaining, 3874.980469 MB of memory 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 1819.7190 10422.7334 6810.2679 86.1480 -68022.1011 -514.1524 0.0000 0.0000 21941.5735 -27455.8115 310.1154 -49397.3851 -27288.3305 310.5207 -11.5668 -8.2018 310069.4524 -16.7590 -16.4643 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45340000 PRESSURE: 45340500 -343.495 40.7453 29.2821 40.7453 -86.9992 -417.463 29.2821 -417.463 -450.996 GPRESSURE: 45340500 -302.021 -70.1693 -57.5876 -165.808 -109.24 -469.836 61.2146 -456.917 -446.455 PRESSAVG: 45340500 111.473 28.1922 -8.93456 28.1922 -53.2771 -45.8687 -8.93456 -45.8687 8.71353 GPRESSAVG: 45340500 110.796 30.014 -9.94399 26.55 -52.5148 -46.2206 -9.32241 -45.9539 8.08557 TIMING: 45340500 CPU: 24381.9, 0.00843247/step Wall: 24381.9, 0.00843247/step, 10.9142 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45340500 1858.0257 10396.1310 6846.9294 77.5066 -67978.5106 -555.2990 0.0000 0.0000 21885.3198 -27469.8970 309.3203 -49355.2168 -27298.4964 310.3828 -293.8301 -285.9055 310889.3384 22.3032 22.1222 LDB: ============= START OF LOAD BALANCING ============== 24385.6 LDB: ============== END OF LOAD BALANCING =============== 24385.6 LDB: =============== DONE WITH MIGRATION ================ 24385.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24385.9 LDB: Largest compute 145 load 0.041946 is 13.9% of average load 0.302496 LDB: Average compute 0.010267 is 3.4% of average load 0.302496 LDB: TIME 24385.9 LOAD: AVG 0.302496 MAX 0.327875 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24385.9 LOAD: AVG 0.302496 MAX 0.327875 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24385.9 LOAD: AVG 0.302496 MAX 0.318681 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24385.9 LDB: =============== DONE WITH MIGRATION ================ 24385.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45341000 245.305 162.508 -40.889 162.508 169.034 -33.7556 -40.889 -33.7556 582.959 GPRESSURE: 45341000 306.753 149.736 42.9674 170.8 151.916 132.847 15.1939 -200.331 518.744 PRESSAVG: 45341000 75.9631 41.7418 -38.653 41.7418 -80.1054 -63.2588 -38.653 -63.2588 18.7647 GPRESSAVG: 45341000 76.3804 40.4611 -38.1056 41.8754 -78.8294 -64.8557 -38.7748 -61.1921 18.0789 TIMING: 45341000 CPU: 24386.2, 0.00850007/step Wall: 24386.2, 0.00850007/step, 11.0005 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45341000 1844.1080 10365.0549 6805.8759 81.6494 -67747.8059 -584.5412 0.0000 0.0000 21906.4723 -27329.1865 309.6192 -49235.6588 -27164.3788 310.5883 332.4327 325.8045 310586.8744 4.8741 5.2100 PRESSURE: 45341500 209.569 -174.756 40.4425 -174.756 66.2038 108.911 40.4425 108.911 -313.017 GPRESSURE: 45341500 201.508 -142.976 106.484 -94.5915 132.382 51.4742 -26.4679 145.216 -316.354 PRESSAVG: 45341500 -6.68931 50.423 -13.5576 50.423 -27.6412 -4.89456 -13.5576 -4.89456 -7.47582 GPRESSAVG: 45341500 -6.15388 52.429 -13.5701 49.975 -26.177 -4.62698 -14.1063 -4.94939 -7.19688 TIMING: 45341500 CPU: 24390.4, 0.00845387/step Wall: 24390.4, 0.00845387/step, 10.9395 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45341500 1845.6510 10375.4587 6810.8442 76.0258 -67701.8136 -925.8145 0.0000 0.0000 21768.0668 -27751.5816 307.6631 -49519.6484 -27580.2042 309.4721 -12.4147 5.8452 310393.7734 -13.9354 -13.1759 PRESSURE: 45342000 194.929 40.1501 -79.9955 40.1501 -348.746 314.974 -79.9955 314.974 20.1511 GPRESSURE: 45342000 250.071 163.655 92.0722 93.9284 -323.684 298.406 7.02208 318.2 22.8478 PRESSAVG: 45342000 45.0796 -13.4955 -52.7298 -13.4955 15.1609 25.6323 -52.7298 25.6323 7.49581 GPRESSAVG: 45342000 44.1915 -13.7247 -52.1953 -12.7067 15.8807 24.3317 -52.2731 25.0765 8.83901 TIMING: 45342000 CPU: 24394.6, 0.00844696/step Wall: 24394.6, 0.00844696/step, 10.9294 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45342000 1894.6512 10268.5624 6833.6393 82.0964 -68007.0843 -667.0777 0.0000 0.0000 22022.1767 -27573.0360 311.2546 -49595.2127 -27391.4743 308.9184 -44.5552 -16.9215 310500.7995 22.5788 22.9704 LDB: ============= START OF LOAD BALANCING ============== 24399.1 LDB: ============== END OF LOAD BALANCING =============== 24399.1 LDB: =============== DONE WITH MIGRATION ================ 24399.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24399.5 LDB: Largest compute 2970 load 0.045196 is 15.0% of average load 0.301122 LDB: Average compute 0.010294 is 3.4% of average load 0.301122 LDB: TIME 24399.5 LOAD: AVG 0.301122 MAX 0.329231 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24399.5 LOAD: AVG 0.301122 MAX 0.329231 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24399.5 LOAD: AVG 0.301122 MAX 0.317182 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24399.5 LDB: =============== DONE WITH MIGRATION ================ 24399.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45342500 -259.027 99.1747 -214.647 99.1747 -263.876 119.279 -214.647 119.279 310.288 GPRESSURE: 45342500 -27.8339 95.1674 -310.564 -39.5308 -377.245 143.602 -127.32 -39.531 275.007 PRESSAVG: 45342500 7.74307 4.78463 14.5931 4.78463 2.38418 -42.1403 14.5931 -42.1403 5.26911 GPRESSAVG: 45342500 8.94858 5.21298 13.6961 5.55917 3.06423 -42.652 14.8134 -42.9119 2.33831 TIMING: 45342500 CPU: 24398.9, 0.00852826/step Wall: 24398.9, 0.00852826/step, 11.0334 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45342500 1897.7183 10319.2118 6820.5328 76.0533 -68303.1320 -335.2795 0.0000 0.0000 21874.5858 -27650.3095 309.1686 -49524.8953 -27481.9588 309.1810 -70.8717 -43.3572 310945.0095 5.1321 4.7837 PRESSURE: 45343000 -479.907 449.12 -172.714 449.12 -80.2564 131.548 -172.714 131.548 386.494 GPRESSURE: 45343000 -448.47 336.234 20.5002 319.799 -143.246 174.208 -245.387 20.8997 448.286 PRESSAVG: 45343000 11.2107 -20.6955 -14.9342 -20.6955 -25.2788 -33.5392 -14.9342 -33.5392 17.882 GPRESSAVG: 45343000 12.1632 -19.6858 -14.2664 -20.8952 -26.5089 -33.3156 -14.8399 -33.9342 17.5555 TIMING: 45343000 CPU: 24403.1, 0.00846812/step Wall: 24403.1, 0.00846812/step, 10.9545 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45343000 1849.3824 10380.3798 6824.0426 96.8220 -68032.3367 -520.5329 0.0000 0.0000 22148.2917 -27253.9511 313.0370 -49402.2429 -27077.2483 310.0825 -57.8898 -47.8099 310261.4198 1.2713 1.0700 PRESSURE: 45343500 -304.11 -127.639 -283.415 -127.639 -462.575 -180.526 -283.415 -180.526 -69.6074 GPRESSURE: 45343500 -361.537 -122.275 -381.79 -248.362 -222.9 -175.854 -109.19 -151.834 -205.002 PRESSAVG: 45343500 -82.0537 -62.7586 -27.6998 -62.7586 -24.8563 -7.32352 -27.6998 -7.32352 -21.7346 GPRESSAVG: 45343500 -82.9078 -63.7949 -28.5054 -60.5856 -25.4482 -7.03964 -26.9371 -8.84649 -22.1868 TIMING: 45343500 CPU: 24407.3, 0.00843958/step Wall: 24407.3, 0.00843958/step, 10.9164 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45343500 1929.1181 10303.9709 6827.6647 80.3702 -67889.8974 -681.9486 0.0000 0.0000 22098.8822 -27331.8399 312.3387 -49430.7221 -27162.4705 310.6015 -278.7641 -263.1461 310741.4406 -42.8815 -43.5143 LDB: ============= START OF LOAD BALANCING ============== 24412.7 LDB: ============== END OF LOAD BALANCING =============== 24412.7 LDB: =============== DONE WITH MIGRATION ================ 24412.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24413 LDB: Largest compute 3088 load 0.042116 is 14.0% of average load 0.301136 LDB: Average compute 0.010253 is 3.4% of average load 0.301136 LDB: TIME 24413 LOAD: AVG 0.301136 MAX 0.325124 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24413 LOAD: AVG 0.301136 MAX 0.325124 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24413 LOAD: AVG 0.301136 MAX 0.317561 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24413 LDB: =============== DONE WITH MIGRATION ================ 24413 Info: useSync: 1 useProxySync: 0 PRESSURE: 45344000 65.1169 -164.069 538.742 -164.069 358.267 -290.062 538.742 -290.062 -150.789 GPRESSURE: 45344000 169.886 -204.474 269.313 -220.01 282.842 -161.57 253.323 -340.778 -187.253 PRESSAVG: 45344000 -26.3357 -82.3044 14.854 -82.3044 20.5271 -14.9736 14.854 -14.9736 -19.5373 GPRESSAVG: 45344000 -27.6811 -83.9473 13.9258 -83.9746 20.767 -12.9943 14.8059 -14.9268 -19.7322 TIMING: 45344000 CPU: 24411.6, 0.00849078/step Wall: 24411.6, 0.00849077/step, 10.9814 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45344000 1873.1906 10475.6678 6850.8708 83.0749 -67928.0713 -664.1180 0.0000 0.0000 22160.6179 -27148.7673 313.2113 -49309.3851 -26971.3347 310.2976 90.8648 88.4917 310391.5789 -8.4486 -8.8821 PRESSURE: 45344500 625.088 38.7462 222.689 38.7462 -404.303 290.394 222.689 290.394 536.908 GPRESSURE: 45344500 488.265 168.758 329.463 127.369 -368.629 137.837 336.589 344.172 730.756 PRESSAVG: 45344500 -29.2675 -81.968 28.9144 -81.968 9.23816 35.9386 28.9144 35.9386 17.3205 GPRESSAVG: 45344500 -30.7239 -82.7148 29.4862 -82.4369 9.09544 37.0579 30.8308 34.0688 17.6591 TIMING: 45344500 CPU: 24415.8, 0.00842646/step Wall: 24415.8, 0.00842647/step, 10.8971 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45344500 1892.3110 10292.2862 6840.2939 85.0064 -68134.1288 -435.6875 0.0000 0.0000 22031.6181 -27428.3006 311.3880 -49459.9187 -27249.5736 310.9638 252.5643 283.4639 310229.7270 -0.9030 -1.3231 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 78.1005 112.339 -171.93 112.339 -562.072 -351.596 -171.93 -351.596 -359.762 GPRESSURE: 45345000 -8.23819 152.34 -341.212 87.5789 -591.087 -372.978 -330.565 -13.9618 -204.042 PRESSAVG: 45345000 1.84627 1.72956 38.6422 1.72956 28.6567 25.1279 38.6422 25.1279 4.48359 GPRESSAVG: 45345000 1.37543 2.4692 38.0631 0.292893 30.1044 24.2472 39.0931 25.3632 2.91081 TIMING: 45345000 CPU: 24420, 0.00847406/step Wall: 24420, 0.00847405/step, 10.9574 hours remaining, 3874.980469 MB of memory 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 1909.5941 10335.1031 6877.9124 80.2030 -68033.9930 -439.6440 0.0000 0.0000 22057.7482 -27213.0761 311.7573 -49270.8243 -27035.2361 311.1767 -281.2445 -267.7892 310328.5496 11.6622 11.4636 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45345000 PRESSURE: 45345500 -322.423 -409.333 220.378 -409.333 -79.8134 -293.562 220.378 -293.562 -59.2907 GPRESSURE: 45345500 -125.2 -247.788 221.176 -278.362 -159.867 -221.519 38.6063 -407.776 -134.549 PRESSAVG: 45345500 8.1851 5.30041 41.3956 5.30041 -27.3906 -74.2344 41.3956 -74.2344 2.69072 GPRESSAVG: 45345500 7.33815 4.97134 43.0633 5.54863 -25.882 -74.051 39.98 -73.5155 2.4741 TIMING: 45345500 CPU: 24424.3, 0.00851421/step Wall: 24424.3, 0.00851421/step, 11.0082 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45345500 1891.0172 10323.9725 6805.1451 84.5412 -67852.5564 -587.1931 0.0000 0.0000 21984.7191 -27350.3544 310.7252 -49335.0735 -27178.6765 311.2085 -153.8423 -139.8717 310639.7136 -5.5049 -5.3566 LDB: ============= START OF LOAD BALANCING ============== 24426.3 LDB: ============== END OF LOAD BALANCING =============== 24426.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24426.3 LDB: ============= START OF LOAD BALANCING ============== 24426.6 LDB: Largest compute 388 load 0.042853 is 14.3% of average load 0.300365 LDB: Average compute 0.010245 is 3.4% of average load 0.300365 LDB: TIME 24426.6 LOAD: AVG 0.300365 MAX 0.324334 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24426.6 LOAD: AVG 0.300365 MAX 0.324334 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24426.6 LOAD: AVG 0.300365 MAX 0.316221 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24426.6 LDB: =============== DONE WITH MIGRATION ================ 24426.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45346000 -452.027 -570.031 9.49496 -570.031 -191.908 -20.6969 9.49496 -20.6969 161.893 GPRESSURE: 45346000 -342.076 -381.34 2.69892 -281.813 -87.5334 -125.264 149.507 84.2884 -18.8389 PRESSAVG: 45346000 20.9628 -52.4731 51.9249 -52.4731 66.3953 1.32962 51.9249 1.32962 15.5513 GPRESSAVG: 45346000 22.3052 -52.6363 51.9814 -50.8771 65.3298 1.13663 52.5846 3.39434 14.2383 TIMING: 45346000 CPU: 24428.5, 0.00845113/step Wall: 24428.5, 0.00845113/step, 10.9254 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45346000 1817.3074 10378.2864 6843.8089 87.4897 -67895.7716 -646.2113 0.0000 0.0000 21980.5100 -27434.5804 310.6657 -49415.0904 -27260.9595 310.8001 -160.6805 -149.4826 310770.7777 34.3031 33.9578 PRESSURE: 45346500 -331.771 -20.6596 180.495 -20.6596 -121.166 113.774 180.495 113.774 325.066 GPRESSURE: 45346500 -316.743 204.831 -0.432127 30.58 14.9376 52.7856 211.515 196.385 252.331 PRESSAVG: 45346500 31.1618 -6.76672 31.2405 -6.76672 -10.5545 -1.62304 31.2405 -1.62304 -8.8779 GPRESSAVG: 45346500 29.815 -8.08051 30.8676 -7.18841 -10.8064 -2.28033 31.3909 -1.16663 -9.52916 TIMING: 45346500 CPU: 24432.7, 0.00844766/step Wall: 24432.7, 0.00844766/step, 10.9198 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45346500 1854.6120 10374.9526 6799.0119 83.4663 -67844.7651 -645.4780 0.0000 0.0000 21956.3610 -27421.8393 310.3244 -49378.2004 -27250.4293 310.3240 -42.6237 -16.4916 310523.5734 3.9098 3.1598 PRESSURE: 45347000 69.5031 142.953 583.249 142.953 -239.173 337.613 583.249 337.613 -211.523 GPRESSURE: 45347000 143.666 131.966 436.517 221.867 -270.057 377.469 567.184 225.278 -226.575 PRESSAVG: 45347000 -39.8345 -44.3366 37.4504 -44.3366 7.80069 -22.0421 37.4504 -22.0421 7.26464 GPRESSAVG: 45347000 -41.1238 -44.5563 40.0721 -44.4187 9.02857 -21.4573 36.9882 -23.7482 6.99696 TIMING: 45347000 CPU: 24437, 0.00847956/step Wall: 24437, 0.00847956/step, 10.9598 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45347000 1849.9810 10339.4463 6840.0192 81.0823 -67997.9802 -518.8499 0.0000 0.0000 21822.6502 -27583.6511 308.4345 -49406.3014 -27411.0681 310.2915 -127.0642 -117.6551 309178.3801 -8.2564 -8.3661 LDB: ============= START OF LOAD BALANCING ============== 24439.8 LDB: ============== END OF LOAD BALANCING =============== 24439.8 LDB: =============== DONE WITH MIGRATION ================ 24439.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24440.1 LDB: Largest compute 586 load 0.041459 is 13.7% of average load 0.302205 LDB: Average compute 0.010311 is 3.4% of average load 0.302205 LDB: TIME 24440.1 LOAD: AVG 0.302205 MAX 0.32935 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24440.1 LOAD: AVG 0.302205 MAX 0.32935 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24440.1 LOAD: AVG 0.302205 MAX 0.318402 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24440.1 LDB: =============== DONE WITH MIGRATION ================ 24440.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45347500 -354.263 187.865 388.297 187.865 -107.597 -447.918 388.297 -447.918 -417.107 GPRESSURE: 45347500 -326.017 74.114 470.208 272.969 -81.1877 -376.255 313.166 -400.337 -473.388 PRESSAVG: 45347500 0.798729 -18.623 -31.401 -18.623 16.3438 -12.2831 -31.401 -12.2831 9.00728 GPRESSAVG: 45347500 2.17352 -18.5632 -31.3105 -19.6495 16.1451 -12.6819 -31.8659 -10.5113 7.72058 TIMING: 45347500 CPU: 24441.2, 0.00848826/step Wall: 24441.2, 0.00848826/step, 10.9699 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45347500 1995.4684 10286.4557 6822.5911 79.3586 -67807.3997 -562.5761 0.0000 0.0000 22050.2280 -27135.8742 311.6510 -49186.1022 -26974.9223 311.2520 -292.9889 -293.5310 310961.8302 8.7166 8.6797 PRESSURE: 45348000 101.463 36.7699 415.223 36.7699 112.169 -125.184 415.223 -125.184 -72.9384 GPRESSURE: 45348000 205.421 115.734 261.845 87.0142 224.642 -149.724 510.669 63.7783 -178.653 PRESSAVG: 45348000 -49.963 -22.9081 47.5458 -22.9081 -1.64134 66.1386 47.5458 66.1386 13.3163 GPRESSAVG: 45348000 -49.4048 -24.2378 46.5553 -20.7228 0.134132 67.7183 45.8492 64.0749 12.7689 TIMING: 45348000 CPU: 24445.4, 0.00839605/step Wall: 24445.4, 0.00839605/step, 10.8496 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45348000 1790.9902 10276.7601 6839.9200 81.0082 -67734.5297 -656.7213 0.0000 0.0000 22024.1945 -27378.3780 311.2831 -49402.5725 -27205.1425 311.2003 46.8979 83.8035 310683.4669 -12.7627 -12.1673 PRESSURE: 45348500 -561.429 219.425 10.2142 219.425 -426.249 79.807 10.2142 79.807 -75.928 GPRESSURE: 45348500 -520.108 189.111 -14.5813 364.123 -469.661 79.7786 -166.492 43.3437 -65.7472 PRESSAVG: 45348500 -4.28975 54.9715 -47.0498 54.9715 26.7722 28.2289 -47.0498 28.2289 24.687 GPRESSAVG: 45348500 -5.6886 56.0049 -44.8235 54.9189 25.1041 26.1463 -47.749 25.3841 24.793 TIMING: 45348500 CPU: 24449.6, 0.00843578/step Wall: 24449.6, 0.00843578/step, 10.8997 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45348500 1904.7046 10395.0451 6845.0033 81.9210 -67656.1106 -758.4779 0.0000 0.0000 22162.1638 -27025.7506 313.2331 -49187.9144 -26849.0524 310.7320 -354.5353 -351.8389 310290.7594 15.7231 14.7362 LDB: ============= START OF LOAD BALANCING ============== 24453.3 LDB: ============== END OF LOAD BALANCING =============== 24453.3 LDB: =============== DONE WITH MIGRATION ================ 24453.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24453.6 LDB: Largest compute 3258 load 0.042317 is 14.1% of average load 0.300635 LDB: Average compute 0.010227 is 3.4% of average load 0.300635 LDB: TIME 24453.6 LOAD: AVG 0.300635 MAX 0.320471 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24453.6 LOAD: AVG 0.300635 MAX 0.320471 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24453.6 LOAD: AVG 0.300635 MAX 0.317159 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24453.6 LDB: =============== DONE WITH MIGRATION ================ 24453.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45349000 -997.324 -416.328 -84.4766 -416.328 -692.379 -37.4413 -84.4766 -37.4413 -818.299 GPRESSURE: 45349000 -928.701 -372.362 -131.817 -344.583 -658.344 48.901 -182.628 71.4103 -872.059 PRESSAVG: 45349000 56.5736 -3.27974 29.5415 -3.27974 -52.351 50.3016 29.5415 50.3016 -25.8981 GPRESSAVG: 45349000 56.4896 -3.15529 30.3519 -1.62341 -50.9638 51.1301 29.8484 50.9553 -26.7813 TIMING: 45349000 CPU: 24453.8, 0.00843564/step Wall: 24453.8, 0.00843564/step, 10.8984 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45349000 1889.0927 10234.2617 6826.1057 90.8566 -67757.1095 -757.0956 0.0000 0.0000 22007.0943 -27466.7940 311.0414 -49473.8884 -27297.0709 311.8063 -836.0004 -819.7017 310712.8494 -7.2252 -7.0852 PRESSURE: 45349500 -38.1996 -216.29 112.688 -216.29 331.383 -51.3223 112.688 -51.3223 85.7378 GPRESSURE: 45349500 40.3737 -414.461 65.0273 -52.8301 121.692 -24.4102 124.186 161.743 286.169 PRESSAVG: 45349500 11.3691 6.00303 79.5785 6.00303 57.4847 -4.23362 79.5785 -4.23362 12.3413 GPRESSAVG: 45349500 11.8756 5.49208 77.1265 6.65025 57.9017 -2.99267 80.1508 -3.89055 11.4955 TIMING: 45349500 CPU: 24458.1, 0.00847839/step Wall: 24458.1, 0.00847839/step, 10.9524 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45349500 1847.8411 10360.4761 6850.6567 82.9199 -67911.1934 -627.6461 0.0000 0.0000 21906.5303 -27490.4154 309.6201 -49396.9457 -27314.4404 309.1898 126.3070 149.4116 309967.8112 27.0650 27.0909 WRITING COORDINATES TO DCD FILE AT STEP 45350000 WRITING COORDINATES TO RESTART FILE AT STEP 45350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45350000 -630.105 -11.8188 -146.953 -11.8188 40.3529 16.1039 -146.953 16.1039 -476.586 GPRESSURE: 45350000 -569.993 -40.8631 -65.235 23.5408 4.14188 -65.1219 15.4307 189.203 -456.552 PRESSAVG: 45350000 -6.31693 39.3762 59.0164 39.3762 50.7481 -0.326287 59.0164 -0.326287 1.88016 GPRESSAVG: 45350000 -3.6223 40.3084 61.6975 37.8421 51.2421 -1.12558 56.7482 -2.48317 1.38697 TIMING: 45350000 CPU: 24462.3, 0.00844626/step Wall: 24462.3, 0.00844626/step, 10.9098 hours remaining, 3874.980469 MB of memory 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 1897.7953 10337.1095 6833.0750 74.2537 -67608.8383 -897.0041 0.0000 0.0000 21954.3867 -27409.2222 310.2964 -49363.6088 -27241.7916 309.1534 -355.4460 -340.8012 311541.2565 15.4371 16.3356 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45350000 LDB: ============= START OF LOAD BALANCING ============== 24466.8 LDB: ============== END OF LOAD BALANCING =============== 24466.8 LDB: =============== DONE WITH MIGRATION ================ 24466.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24467.2 LDB: Largest compute 140 load 0.042883 is 14.2% of average load 0.301298 LDB: Average compute 0.010247 is 3.4% of average load 0.301298 LDB: TIME 24467.2 LOAD: AVG 0.301298 MAX 0.324628 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24467.2 LOAD: AVG 0.301298 MAX 0.324628 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24467.2 LOAD: AVG 0.301298 MAX 0.317837 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24467.2 LDB: =============== DONE WITH MIGRATION ================ 24467.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45350500 -20.2833 289.424 252.935 289.424 23.2267 -86.8966 252.935 -86.8966 264.302 GPRESSURE: 45350500 34.1892 312.526 376.841 148.694 291.746 -4.43258 98.0748 98.7817 50.8837 PRESSAVG: 45350500 -12.5921 -14.6577 29.912 -14.6577 12.7759 49.6085 29.912 49.6085 -4.90452 GPRESSAVG: 45350500 -12.4031 -16.6471 26.8354 -15.2262 14.9555 50.8482 29.9477 49.5339 -3.61165 TIMING: 45350500 CPU: 24466.5, 0.00845948/step Wall: 24466.5, 0.00845948/step, 10.9257 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45350500 1878.5633 10424.8606 6849.0071 81.6448 -67748.2946 -663.2757 0.0000 0.0000 21696.1648 -27481.3297 306.6468 -49177.4945 -27310.6333 310.1575 89.0818 125.6062 310713.2949 -1.5736 -0.3531 PRESSURE: 45351000 -381.423 363.207 -418.9 363.207 -963.832 -185.059 -418.9 -185.059 360.784 GPRESSURE: 45351000 -292.527 -15.2494 -397.434 297.269 -917.713 -274.287 -181.265 -100.505 292.767 PRESSAVG: 45351000 1.12312 -15.6908 -11.8873 -15.6908 -24.4831 -33.4077 -11.8873 -33.4077 6.78131 GPRESSAVG: 45351000 2.62272 -13.6089 -9.94234 -16.7602 -27.2164 -34.429 -8.64083 -32.9183 7.86037 TIMING: 45351000 CPU: 24470.8, 0.0084586/step Wall: 24470.8, 0.0084586/step, 10.9233 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45351000 1870.2993 10461.8478 6861.7181 85.4269 -67710.9061 -801.3195 0.0000 0.0000 21914.5749 -27318.3587 309.7338 -49232.9335 -27152.4643 309.8573 -328.1570 -305.8243 309842.1504 -5.5262 -5.5778 PRESSURE: 45351500 -384.678 -40.9998 -250.21 -40.9998 -248.925 46.5068 -250.21 46.5068 458.784 GPRESSURE: 45351500 -189.66 -180.608 -237.321 -54.1172 -45.5326 221.086 -225.781 -101.862 173.42 PRESSAVG: 45351500 9.25351 39.8657 -28.0273 39.8657 3.4371 -71.2205 -28.0273 -71.2205 -27.2433 GPRESSAVG: 45351500 10.5306 38.8853 -28.1336 39.1533 6.03013 -71.6137 -27.3894 -70.2124 -27.5065 TIMING: 45351500 CPU: 24475, 0.00843998/step Wall: 24475, 0.00843998/step, 10.8981 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45351500 1819.5062 10363.3971 6814.3245 84.3730 -67980.0072 -622.2531 0.0000 0.0000 22187.1506 -27333.5090 313.5863 -49520.6596 -27170.7078 311.3697 -58.2729 -20.5907 309666.7436 -4.8509 -3.6486 LDB: ============= START OF LOAD BALANCING ============== 24480.3 LDB: ============== END OF LOAD BALANCING =============== 24480.3 LDB: =============== DONE WITH MIGRATION ================ 24480.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24480.7 LDB: Largest compute 1532 load 0.041059 is 13.7% of average load 0.299805 LDB: Average compute 0.010258 is 3.4% of average load 0.299805 LDB: TIME 24480.7 LOAD: AVG 0.299805 MAX 0.326916 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24480.7 LOAD: AVG 0.299805 MAX 0.326916 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24480.7 LOAD: AVG 0.299805 MAX 0.316057 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24480.7 LDB: =============== DONE WITH MIGRATION ================ 24480.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45352000 581.836 -43.4198 36.1842 -43.4198 359.29 -198.046 36.1842 -198.046 149.163 GPRESSURE: 45352000 615.615 -33.7373 22.0647 -109.879 350.67 -71.5121 61.2174 -195.808 211.371 PRESSAVG: 45352000 24.5709 34.5277 -8.60463 34.5277 65.0906 -12.895 -8.60463 -12.895 0.25578 GPRESSAVG: 45352000 27.0345 34.7676 -9.45222 33.5159 67.993 -12.4679 -7.95686 -11.907 0.498759 TIMING: 45352000 CPU: 24479.2, 0.00843925/step Wall: 24479.2, 0.00843925/step, 10.896 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45352000 1815.0855 10223.2765 6827.5431 89.7107 -67893.6516 -486.6812 0.0000 0.0000 21962.3552 -27462.3617 310.4091 -49424.7169 -27283.2723 310.2600 363.4296 392.5523 309940.8192 29.9724 31.8421 PRESSURE: 45352500 -161.874 -474.271 234.929 -474.271 -207.348 -30.559 234.929 -30.559 7.48438 GPRESSURE: 45352500 -124.208 -445.299 106.775 -217.979 -186.065 -20.7975 330.821 144.031 -42.9511 PRESSAVG: 45352500 -74.307 17.1516 33.9602 17.1516 20.0457 -55.097 33.9602 -55.097 -4.14885 GPRESSAVG: 45352500 -73.0828 16.9741 33.7109 17.2672 19.1131 -54.0982 34.4582 -54.2828 -5.01335 TIMING: 45352500 CPU: 24483.4, 0.00841839/step Wall: 24483.4, 0.00841839/step, 10.8679 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45352500 1855.3431 10291.2246 6852.2381 77.1660 -67770.8886 -650.8496 0.0000 0.0000 22091.6080 -27254.1583 312.2359 -49345.7663 -27079.7085 309.7218 -120.5794 -117.7412 310876.7554 -19.4700 -19.6610 PRESSURE: 45353000 -709.146 197.078 -187.276 197.078 326.879 73.8083 -187.276 73.8083 -136.759 GPRESSURE: 45353000 -415.745 135.909 -321.17 212.642 199.606 57.8787 -143.282 171.747 -211.176 PRESSAVG: 45353000 -41.5931 -18.2246 84.5045 -18.2246 101.46 -58.2263 84.5045 -58.2263 7.27269 GPRESSAVG: 45353000 -40.8515 -17.8617 84.0641 -18.9073 101.935 -60.9866 82.5254 -59.5582 8.43562 TIMING: 45353000 CPU: 24487.7, 0.00847354/step Wall: 24487.7, 0.00847354/step, 10.9379 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45353000 1850.3383 10301.7494 6823.4988 101.3360 -67788.5183 -668.0513 0.0000 0.0000 22181.1263 -27198.5206 313.5011 -49379.6469 -27016.2639 311.1412 -173.0086 -142.4383 310189.4713 22.3799 23.1729 PRESSURE: 45353500 -318.093 -289.349 -550.435 -289.349 386.878 -306.214 -550.435 -306.214 -484.106 GPRESSURE: 45353500 -307.226 -219.36 -465.034 -349.043 386.141 -250.046 -597.186 -261.25 -403.262 PRESSAVG: 45353500 -50.9727 44.4177 42.2089 44.4177 35.688 5.77415 42.2089 5.77415 33.8288 GPRESSAVG: 45353500 -50.8656 46.1789 41.1106 43.728 35.3501 6.4345 41.132 5.49886 33.4992 TIMING: 45353500 CPU: 24491.9, 0.00845005/step Wall: 24491.9, 0.00845005/step, 10.9064 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45353500 1890.7155 10317.8196 6915.2938 82.9384 -67870.9146 -717.8984 0.0000 0.0000 21819.9962 -27562.0495 308.3970 -49382.0457 -27381.3299 310.6720 -138.4404 -108.1157 309928.6158 6.1814 5.9946 LDB: ============= START OF LOAD BALANCING ============== 24493.9 LDB: ============== END OF LOAD BALANCING =============== 24493.9 LDB: =============== DONE WITH MIGRATION ================ 24493.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24494.2 LDB: Largest compute 388 load 0.041862 is 13.9% of average load 0.301051 LDB: Average compute 0.010280 is 3.4% of average load 0.301051 LDB: TIME 24494.2 LOAD: AVG 0.301051 MAX 0.323787 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24494.2 LOAD: AVG 0.301051 MAX 0.323787 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24494.2 LOAD: AVG 0.301051 MAX 0.317607 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24494.2 LDB: =============== DONE WITH MIGRATION ================ 24494.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45354000 -199.694 100.468 43.7689 100.468 64.0742 532.194 43.7689 532.194 -421.881 GPRESSURE: 45354000 -143.412 -42.9956 8.96018 216.493 79.1155 518.354 -189.686 344.712 -453.269 PRESSAVG: 45354000 -122.539 44.5184 44.8627 44.5184 135.317 -4.56219 44.8627 -4.56219 31.9821 GPRESSAVG: 45354000 -122.014 42.0627 45.9639 43.9192 135.921 -6.4732 45.7533 -3.20958 32.0821 TIMING: 45354000 CPU: 24496.1, 0.0084422/step Wall: 24496.1, 0.0084422/step, 10.8951 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45354000 1891.5739 10388.9915 6888.7415 67.9136 -68150.6728 -365.4829 0.0000 0.0000 22109.0936 -27169.8416 312.4830 -49278.9352 -26996.3639 310.5566 -185.8336 -172.5218 309595.0077 14.9201 15.3295 PRESSURE: 45354500 465.46 243.32 109.007 243.32 298.456 -111.609 109.007 -111.609 354.531 GPRESSURE: 45354500 412.309 370.582 141.526 186.721 306.209 -158.802 244.942 47.8299 473.143 PRESSAVG: 45354500 -22.4901 70.4367 -12.8013 70.4367 15.7206 -0.845215 -12.8013 -0.845215 5.29914 GPRESSAVG: 45354500 -22.2807 70.3768 -13.2755 70.4762 17.4066 -0.462068 -11.7556 0.874923 5.16172 TIMING: 45354500 CPU: 24500.3, 0.0084218/step Wall: 24500.3, 0.0084218/step, 10.8676 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45354500 1811.9586 10424.2781 6898.3704 80.0569 -67887.9186 -546.4571 0.0000 0.0000 22068.0798 -27151.6320 311.9034 -49219.7118 -26993.4342 310.8579 372.8157 397.2204 310451.6481 -0.4901 0.0959 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 -95.808 -18.0161 14.351 -18.0161 -978.415 -161.534 14.351 -161.534 -239.866 GPRESSURE: 45355000 -77.5223 235.652 -50.0938 6.31861 -710.157 -323.531 181.128 -266.239 -423.729 PRESSAVG: 45355000 -72.4504 50.7843 -39.9945 50.7843 77.0429 -21.6504 -39.9945 -21.6504 29.841 GPRESSAVG: 45355000 -72.7735 51.8696 -41.2435 52.4142 78.276 -21.0921 -39.7138 -24.1451 30.2292 TIMING: 45355000 CPU: 24504.8, 0.0089395/step Wall: 24504.8, 0.0089395/step, 11.5344 hours remaining, 3874.980469 MB of memory 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 1872.2708 10409.4019 6903.2850 81.2758 -67852.8308 -616.0696 0.0000 0.0000 21864.4886 -27338.1783 309.0259 -49202.6669 -27171.4327 311.1568 -438.0297 -403.8027 311615.8735 11.4778 11.9105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45355000 LDB: ============= START OF LOAD BALANCING ============== 24507.6 LDB: ============== END OF LOAD BALANCING =============== 24507.6 LDB: =============== DONE WITH MIGRATION ================ 24507.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24508 LDB: Largest compute 2891 load 0.041057 is 13.6% of average load 0.301076 LDB: Average compute 0.010251 is 3.4% of average load 0.301076 LDB: TIME 24508 LOAD: AVG 0.301076 MAX 0.32533 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24508 LOAD: AVG 0.301076 MAX 0.32533 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24508 LOAD: AVG 0.301076 MAX 0.316448 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24508 LDB: =============== DONE WITH MIGRATION ================ 24508 Info: useSync: 1 useProxySync: 0 PRESSURE: 45355500 63.2018 -569.882 -81.1734 -569.882 417.336 -210.595 -81.1734 -210.595 -147.864 GPRESSURE: 45355500 36.1092 -275.539 87.1816 -515.054 495.322 -311.246 -58.2944 -154.203 -34.5789 PRESSAVG: 45355500 -63.9985 77.8004 -44.7623 77.8004 124.462 -34.6464 -44.7623 -34.6464 -8.14758 GPRESSAVG: 45355500 -63.0067 77.3182 -43.6847 76.9126 124.851 -34.5132 -48.5492 -35.4881 -7.46821 TIMING: 45355500 CPU: 24509, 0.00852152/step Wall: 24509, 0.00852152/step, 10.9939 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45355500 1885.1624 10363.8179 6870.1010 83.5632 -67997.7097 -584.4523 0.0000 0.0000 22061.2499 -27318.2676 311.8068 -49379.5175 -27155.7242 310.9078 110.8913 165.6174 310308.0052 17.4385 18.1255 PRESSURE: 45356000 -88.7578 -78.2731 -462.039 -78.2731 -584.926 161.601 -462.039 161.601 -198.34 GPRESSURE: 45356000 -55.4012 -104.851 -429.409 -96.1867 -600.981 123.814 -354.625 74.8266 -172.608 PRESSAVG: 45356000 -5.25927 9.05041 14.2237 9.05041 0.0118413 -27.9605 14.2237 -27.9605 11.3689 GPRESSAVG: 45356000 -4.38894 6.37843 14.1086 10.0279 -1.65461 -30.0957 14.5673 -27.052 10.9375 TIMING: 45356000 CPU: 24513.2, 0.0084137/step Wall: 24513.2, 0.0084137/step, 10.8537 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45356000 1884.9287 10414.7765 6827.9633 92.6042 -67982.5589 -589.0924 0.0000 0.0000 21882.6275 -27468.7512 309.2822 -49351.3786 -27292.5280 310.1769 -290.6747 -276.3301 310175.4612 2.0405 1.6313 PRESSURE: 45356500 -746.552 19.5132 -48.6674 19.5132 181.843 -352.872 -48.6674 -352.872 -84.5766 GPRESSURE: 45356500 -674.979 125.121 -167.364 -195.06 270.286 -308.406 -84.9397 -336.591 -136.864 PRESSAVG: 45356500 16.2074 48.0636 -43.0189 48.0636 38.845 -19.7658 -43.0189 -19.7658 19.5422 GPRESSAVG: 45356500 15.8707 48.4341 -45.6052 49.493 40.2135 -18.7254 -40.9542 -21.1369 19.2415 TIMING: 45356500 CPU: 24517.5, 0.00847491/step Wall: 24517.5, 0.00847491/step, 10.9315 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45356500 1903.2127 10319.4549 6847.1610 78.1547 -68164.5303 -505.7515 0.0000 0.0000 22028.6172 -27493.6813 311.3456 -49522.2985 -27320.7602 310.5844 -216.4285 -180.5189 308834.2852 24.8649 25.1086 LDB: ============= START OF LOAD BALANCING ============== 24521.2 LDB: ============== END OF LOAD BALANCING =============== 24521.2 LDB: =============== DONE WITH MIGRATION ================ 24521.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24521.5 LDB: Largest compute 388 load 0.043160 is 14.4% of average load 0.300664 LDB: Average compute 0.010293 is 3.4% of average load 0.300664 LDB: TIME 24521.5 LOAD: AVG 0.300664 MAX 0.324039 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24521.5 LOAD: AVG 0.300664 MAX 0.324039 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24521.5 LOAD: AVG 0.300664 MAX 0.317195 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24521.5 LDB: =============== DONE WITH MIGRATION ================ 24521.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45357000 625.817 16.0317 -48.0493 16.0317 477.15 -242.425 -48.0493 -242.425 730.559 GPRESSURE: 45357000 611.779 -65.4694 -2.34066 134.352 529.327 -225.678 -200.957 -79.427 772.667 PRESSAVG: 45357000 -3.6302 9.30799 20.2118 9.30799 37.2246 43.6537 20.2118 43.6537 17.3849 GPRESSAVG: 45357000 -3.52524 9.39973 20.3254 9.00019 37.7873 42.6872 21.161 44.3774 16.0513 TIMING: 45357000 CPU: 24521.8, 0.00853127/step Wall: 24521.8, 0.00853127/step, 11.003 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45357000 1847.8940 10301.8481 6824.1818 79.3437 -67957.2257 -554.5367 0.0000 0.0000 21907.8785 -27550.6165 309.6391 -49458.4949 -27375.5542 310.6503 611.1753 637.9242 309264.7687 16.9931 16.7711 PRESSURE: 45357500 -55.1009 140.095 174.732 140.095 -389.326 151.464 174.732 151.464 -140.018 GPRESSURE: 45357500 -80.2104 -86.9515 254.977 101.865 -270.33 249.127 196.087 50.2385 -184.383 PRESSAVG: 45357500 -86.0153 40.6826 -22.6963 40.6826 63.029 -20.6385 -22.6963 -20.6385 -1.45646 GPRESSAVG: 45357500 -85.62 40.2982 -22.0988 43.0615 63.0856 -21.9074 -23.2838 -21.0065 -1.05374 TIMING: 45357500 CPU: 24526, 0.00844384/step Wall: 24526, 0.00844384/step, 10.889 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45357500 1909.0752 10335.4490 6797.7457 79.5837 -67899.1833 -695.7630 0.0000 0.0000 21834.6938 -27638.3988 308.6047 -49473.0927 -27460.7702 308.9832 -194.8150 -178.3077 311229.0961 -8.1476 -7.8627 PRESSURE: 45358000 34.3543 -79.1365 -83.2007 -79.1365 -323.687 119.326 -83.2007 119.326 -108.836 GPRESSURE: 45358000 4.28912 -27.3255 -52.3782 -20.695 -219.76 160.565 -150.936 182.424 -125.004 PRESSAVG: 45358000 -57.5966 -11.2341 -32.7185 -11.2341 58.4152 -47.289 -32.7185 -47.289 -6.48666 GPRESSAVG: 45358000 -58.6119 -10.8123 -31.7168 -11.4594 61.2635 -46.2265 -33.884 -49.2213 -6.02516 TIMING: 45358000 CPU: 24530.2, 0.00847219/step Wall: 24530.2, 0.00847219/step, 10.9244 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45358000 1915.9628 10276.7396 6786.2937 82.4757 -67582.3802 -900.3201 0.0000 0.0000 21946.4011 -27474.8273 310.1836 -49421.2284 -27298.1407 309.7546 -132.7229 -113.4918 310725.7026 -1.8894 -1.1245 LDB: ============= START OF LOAD BALANCING ============== 24534.7 LDB: ============== END OF LOAD BALANCING =============== 24534.7 LDB: =============== DONE WITH MIGRATION ================ 24534.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24535.1 LDB: Largest compute 103 load 0.042949 is 14.3% of average load 0.300850 LDB: Average compute 0.010266 is 3.4% of average load 0.300850 LDB: TIME 24535.1 LOAD: AVG 0.30085 MAX 0.32422 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24535.1 LOAD: AVG 0.30085 MAX 0.32422 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24535.1 LOAD: AVG 0.30085 MAX 0.317202 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24535.1 LDB: =============== DONE WITH MIGRATION ================ 24535.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45358500 -411.849 -280.611 -27.9635 -280.611 -575.752 -25.8827 -27.9635 -25.8827 -33.8578 GPRESSURE: 45358500 -513.7 -183.252 -47.7359 -126.36 -482.695 2.60015 151.823 -281.351 -10.3279 PRESSAVG: 45358500 -31.7171 -55.5461 -87.162 -55.5461 51.7739 22.4432 -87.162 22.4432 -6.13219 GPRESSAVG: 45358500 -32.8284 -55.4567 -86.577 -54.7945 51.199 22.276 -86.5218 22.6226 -6.41897 TIMING: 45358500 CPU: 24534.5, 0.00849158/step Wall: 24534.5, 0.00849158/step, 10.9482 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45358500 1849.3473 10471.1009 6903.0328 84.0533 -67725.3519 -888.7519 0.0000 0.0000 21942.6039 -27363.9656 310.1299 -49306.5695 -27192.0878 310.1716 -340.4864 -335.5744 308706.2898 4.6415 3.9839 PRESSURE: 45359000 -270.105 1.50558 -266.761 1.50558 -83.4109 418.866 -266.761 418.866 -695.157 GPRESSURE: 45359000 -185.307 105.605 -291.893 -81.7991 -95.8694 325.635 -320.699 436.903 -813.124 PRESSAVG: 45359000 -15.0677 -60.4367 -74.6131 -60.4367 -38.118 -100.26 -74.6131 -100.26 5.95408 GPRESSAVG: 45359000 -13.7455 -60.649 -75.5852 -60.397 -38.2665 -98.801 -77.3565 -98.1014 4.53748 TIMING: 45359000 CPU: 24538.7, 0.00842075/step Wall: 24538.7, 0.00842075/step, 10.8557 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45359000 1886.6247 10433.4952 6818.7649 91.0851 -67692.9133 -688.8939 0.0000 0.0000 21870.4375 -27281.3998 309.1099 -49151.8373 -27101.1235 310.4073 -349.5575 -364.7669 310559.4725 -15.7439 -15.8248 PRESSURE: 45359500 162.205 -83.6079 1.06331 -83.6079 -271.733 -231.536 1.06331 -231.536 -91.6241 GPRESSURE: 45359500 290.956 -47.2506 15.6551 -118.55 -355.112 20.4928 67.8154 -446.951 -86.1074 PRESSAVG: 45359500 3.68789 12.5864 -106.508 12.5864 -0.56686 -34.75 -106.508 -34.75 -14.0359 GPRESSAVG: 45359500 3.82337 12.2784 -108.81 11.7942 -1.1853 -38.056 -102.337 -34.5433 -14.8686 TIMING: 45359500 CPU: 24542.9, 0.00841525/step Wall: 24542.9, 0.00841525/step, 10.8475 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45359500 1856.0009 10328.5892 6881.4032 96.0215 -67834.3810 -643.8384 0.0000 0.0000 22087.2215 -27228.9831 312.1739 -49316.2046 -27059.6174 310.0625 -67.0507 -50.0876 309997.9636 -3.6383 -4.0768 LDB: ============= START OF LOAD BALANCING ============== 24548.2 LDB: ============== END OF LOAD BALANCING =============== 24548.2 LDB: =============== DONE WITH MIGRATION ================ 24548.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24548.6 LDB: Largest compute 140 load 0.042831 is 14.2% of average load 0.301717 LDB: Average compute 0.010260 is 3.4% of average load 0.301717 LDB: TIME 24548.6 LOAD: AVG 0.301717 MAX 0.32469 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24548.6 LOAD: AVG 0.301717 MAX 0.32469 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24548.6 LOAD: AVG 0.301717 MAX 0.317901 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24548.6 LDB: =============== DONE WITH MIGRATION ================ 24548.6 Info: useSync: 1 useProxySync: 0 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 78.9415 -109.645 177.752 -109.645 548.657 217.338 177.752 217.338 -34.7811 GPRESSURE: 45360000 30.0335 -292.031 283.323 -153.354 593.33 239.47 -2.41529 322.828 38.3746 PRESSAVG: 45360000 -66.3033 -6.93285 -98.7581 -6.93285 78.652 -36.7654 -98.7581 -36.7654 21.1581 GPRESSAVG: 45360000 -67.3346 -6.18736 -97.8127 -5.50544 78.3208 -36.8457 -100.666 -33.3789 20.3739 TIMING: 45360000 CPU: 24547.1, 0.00848745/step Wall: 24547.1, 0.00848745/step, 10.9394 hours remaining, 3874.980469 MB of memory 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 1898.8950 10318.4551 6843.4354 73.4390 -67642.3202 -615.9768 0.0000 0.0000 22037.4360 -27086.6364 311.4702 -49124.0724 -26915.9188 311.1627 197.6058 220.5795 310287.9107 11.1689 10.4534 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45360000 PRESSURE: 45360500 330.777 253.246 315.374 253.246 329.076 95.6894 315.374 95.6894 -422.83 GPRESSURE: 45360500 394.374 276.797 196.785 87.169 266.937 42.6841 231.616 104.309 -291.828 PRESSAVG: 45360500 7.21643 -20.4932 -10.3337 -20.4932 32.7833 -4.87827 -10.3337 -4.87827 4.4138 GPRESSAVG: 45360500 7.27428 -22.4716 -10.8476 -21.3137 32.5824 -4.32908 -10.1571 -4.72942 5.78441 TIMING: 45360500 CPU: 24551.4, 0.00847531/step Wall: 24551.4, 0.00847531/step, 10.9226 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45360500 1874.0743 10289.0066 6805.3821 81.4324 -67694.8050 -634.9342 0.0000 0.0000 21972.5368 -27307.3071 310.5530 -49279.8439 -27134.0942 310.8436 79.0074 123.1613 311101.8032 14.8045 15.2137 PRESSURE: 45361000 -215.344 -227.947 55.6989 -227.947 250.015 20.7062 55.6989 20.7062 -42.6135 GPRESSURE: 45361000 -124.648 -264.781 19.1566 -57.8566 69.8872 56.3217 98.6183 85.9764 69.2016 PRESSAVG: 45361000 17.5932 -33.3185 -32.4663 -33.3185 31.3588 -29.1329 -32.4663 -29.1329 -6.42319 GPRESSAVG: 45361000 18.6006 -31.7351 -33.8621 -34.5977 30.9878 -29.7864 -31.1153 -30.5186 -6.83385 TIMING: 45361000 CPU: 24555.6, 0.00838877/step Wall: 24555.6, 0.00838877/step, 10.8099 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45361000 1918.3317 10254.7542 6776.4581 73.5004 -68022.6403 -494.6455 0.0000 0.0000 21964.8137 -27529.4277 310.4438 -49494.2414 -27361.2116 310.4973 -2.6475 4.8137 309777.8087 14.1763 14.2515 PRESSURE: 45361500 333.782 95.1314 483.996 95.1314 -54.0008 238.084 483.996 238.084 916.34 GPRESSURE: 45361500 402.476 15.1847 369.524 63.6469 29.775 225.449 363.395 401.558 840.463 PRESSAVG: 45361500 -26.8757 1.98562 -41.9257 1.98562 54.4006 32.2623 -41.9257 32.2623 1.31877 GPRESSAVG: 45361500 -25.2926 0.811017 -39.6149 1.73594 54.3447 33.0477 -42.057 33.4876 0.830593 TIMING: 45361500 CPU: 24559.8, 0.00844578/step Wall: 24559.8, 0.00844578/step, 10.8822 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45361500 1854.8421 10253.6785 6849.3322 84.9833 -67851.2872 -532.3714 0.0000 0.0000 21718.3835 -27622.4391 306.9609 -49340.8225 -27447.1274 309.1287 398.7070 424.2380 310555.7356 9.6146 9.9609 LDB: ============= START OF LOAD BALANCING ============== 24561.7 LDB: ============== END OF LOAD BALANCING =============== 24561.7 LDB: =============== DONE WITH MIGRATION ================ 24561.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24562.1 LDB: Largest compute 145 load 0.045284 is 15.1% of average load 0.300623 LDB: Average compute 0.010249 is 3.4% of average load 0.300623 LDB: TIME 24562.1 LOAD: AVG 0.300623 MAX 0.32744 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24562.1 LOAD: AVG 0.300623 MAX 0.32744 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24562.1 LOAD: AVG 0.300623 MAX 0.317092 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24562.1 LDB: =============== DONE WITH MIGRATION ================ 24562.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45362000 380.002 285.318 205.739 285.318 -183.922 -267.546 205.739 -267.546 -627.038 GPRESSURE: 45362000 331.364 471.171 314.722 100.652 -56.8239 -392.304 27.2045 -23.6166 -722.613 PRESSAVG: 45362000 -37.9501 -42.5395 -47.6721 -42.5395 11.8072 -16.3953 -47.6721 -16.3953 -2.30663 GPRESSAVG: 45362000 -42.151 -43.4458 -48.6983 -42.156 13.6693 -17.3334 -46.7991 -16.397 -1.48079 TIMING: 45362000 CPU: 24564, 0.00843172/step Wall: 24564, 0.00843172/step, 10.8629 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45362000 1903.9618 10381.5447 6853.8365 84.8979 -67874.4631 -538.8376 0.0000 0.0000 21795.2169 -27393.8429 308.0468 -49189.0598 -27223.5038 309.1092 -143.6528 -149.3577 311295.5020 -9.4832 -9.9875 PRESSURE: 45362500 -265.275 -394.653 422.609 -394.653 224.534 -345.663 422.609 -345.663 -39.9094 GPRESSURE: 45362500 -32.6016 -203.975 364.519 -403.784 102.85 -253.677 464.118 -478.281 -69.5777 PRESSAVG: 45362500 -56.1619 -107.031 55.9852 -107.031 -9.34577 -13.5182 55.9852 -13.5182 26.6823 GPRESSAVG: 45362500 -58.0529 -105.124 56.1175 -108.181 -8.17674 -14.0318 57.1884 -12.3128 26.1185 TIMING: 45362500 CPU: 24568.2, 0.00840987/step Wall: 24568.2, 0.00840987/step, 10.8335 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45362500 1884.6267 10336.1449 6867.5458 69.9940 -67860.5266 -550.8713 0.0000 0.0000 22015.4125 -27237.6740 311.1590 -49253.0865 -27048.8891 310.0124 -26.8835 0.2237 310446.4877 -12.9418 -13.3704 PRESSURE: 45363000 12.4404 -389.347 128.628 -389.347 -666.854 -374.891 128.628 -374.891 -253.798 GPRESSURE: 45363000 86.7878 -179.535 248.366 -465.167 -721.84 -502.309 44.9482 -328.408 -260.174 PRESSAVG: 45363000 -40.5837 -61.0591 47.5682 -61.0591 82.1125 -4.26321 47.5682 -4.26321 9.5871 GPRESSAVG: 45363000 -40.6562 -60.843 47.7122 -61.2912 80.6652 -4.48883 46.8873 -3.62743 8.87705 TIMING: 45363000 CPU: 24572.4, 0.00845407/step Wall: 24572.4, 0.00845407/step, 10.8893 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45363000 1850.4729 10384.3201 6806.1476 71.9734 -67725.0803 -709.5630 0.0000 0.0000 21881.1140 -27440.6154 309.2608 -49321.7294 -27278.8370 310.0491 -302.7372 -298.4085 309813.5204 17.0386 16.2953 LDB: ============= START OF LOAD BALANCING ============== 24575.2 LDB: ============== END OF LOAD BALANCING =============== 24575.2 LDB: =============== DONE WITH MIGRATION ================ 24575.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24575.6 LDB: Largest compute 2862 load 0.042464 is 14.1% of average load 0.300729 LDB: Average compute 0.010266 is 3.4% of average load 0.300729 LDB: TIME 24575.6 LOAD: AVG 0.300729 MAX 0.32489 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24575.6 LOAD: AVG 0.300729 MAX 0.32489 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24575.6 LOAD: AVG 0.300729 MAX 0.317127 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24575.6 LDB: =============== DONE WITH MIGRATION ================ 24575.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45363500 349.431 -11.4518 -14.9883 -11.4518 -428.447 57.3268 -14.9883 57.3268 -305.84 GPRESSURE: 45363500 417.205 -12.4781 -33.2445 -112.575 -405.291 46.0662 1.59005 -47.5652 -300.328 PRESSAVG: 45363500 20.4064 -52.4384 -19.577 -52.4384 15.7848 59.8681 -19.577 59.8681 -3.25781 GPRESSAVG: 45363500 21.5693 -51.1181 -19.0684 -53.8986 16.2297 58.7816 -16.3245 59.9756 -5.63857 TIMING: 45363500 CPU: 24576.7, 0.00846393/step Wall: 24576.7, 0.00846393/step, 10.9008 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45363500 1885.4737 10453.7192 6852.7363 82.4622 -67821.5105 -676.9877 0.0000 0.0000 22002.5350 -27221.5717 310.9770 -49224.1067 -27049.4610 311.0857 -128.2850 -96.1379 310874.6307 10.9778 10.7201 PRESSURE: 45364000 -249.713 -249.032 70.0964 -249.032 286.164 208.648 70.0964 208.648 109.83 GPRESSURE: 45364000 -276.091 43.518 -5.21466 -117.276 380.86 369.337 152.948 554.275 149.503 PRESSAVG: 45364000 -13.0956 -85.2007 8.25593 -85.2007 -11.8082 -15.5111 8.25593 -15.5111 11.5845 GPRESSAVG: 45364000 -11.8403 -86.2752 7.39392 -83.7866 -10.9484 -14.9675 8.14411 -17.216 9.80501 TIMING: 45364000 CPU: 24580.9, 0.00851014/step Wall: 24580.9, 0.00851014/step, 10.9592 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45364000 1936.4205 10336.1977 6849.6913 69.1548 -67598.8897 -696.4434 0.0000 0.0000 22064.7147 -27039.1541 311.8558 -49103.8688 -26872.6382 310.4435 48.7605 84.7571 310561.8120 -4.4398 -4.3279 PRESSURE: 45364500 229.038 -83.1429 -4.69989 -83.1429 104.598 415.165 -4.69989 415.165 -829.02 GPRESSURE: 45364500 417.191 -126.355 48.8987 -186.449 -50.9285 280.023 -73.6972 493.497 -797.922 PRESSAVG: 45364500 -8.68919 -90.2008 -18.8357 -90.2008 33.5812 40.9699 -18.8357 40.9699 9.61622 GPRESSAVG: 45364500 -8.86271 -90.4988 -17.1281 -90.7407 32.925 43.2516 -18.0855 38.996 10.5462 TIMING: 45364500 CPU: 24585.1, 0.00847172/step Wall: 24585.1, 0.00847172/step, 10.9085 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45364500 1890.7631 10315.6011 6792.0920 77.9658 -67965.7716 -626.6386 0.0000 0.0000 22013.3201 -27502.6681 311.1294 -49515.9882 -27338.3980 310.0820 -165.1279 -143.8868 310000.1244 11.5027 11.5362 LDB: ============= START OF LOAD BALANCING ============== 24588.8 LDB: ============== END OF LOAD BALANCING =============== 24588.8 LDB: =============== DONE WITH MIGRATION ================ 24588.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24589.1 LDB: Largest compute 89 load 0.043392 is 14.4% of average load 0.300982 LDB: Average compute 0.010272 is 3.4% of average load 0.300982 LDB: TIME 24589.2 LOAD: AVG 0.300982 MAX 0.32862 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24589.2 LOAD: AVG 0.300982 MAX 0.32862 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24589.2 LOAD: AVG 0.300982 MAX 0.317499 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24589.2 LDB: =============== DONE WITH MIGRATION ================ 24589.2 Info: useSync: 1 useProxySync: 0 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 677.034 119.516 -51.9598 119.516 123.705 73.5462 -51.9598 73.5462 133.508 GPRESSURE: 45365000 731.219 -167.651 6.62081 83.0652 152.898 251.196 -104.982 44.1322 144.272 PRESSAVG: 45365000 31.5845 -55.7486 -25.6675 -55.7486 -27.4931 51.4704 -25.6675 51.4704 22.5922 GPRESSAVG: 45365000 29.4731 -57.7645 -25.4593 -55.202 -27.1121 52.0184 -22.962 53.631 21.4514 TIMING: 45365000 CPU: 24589.4, 0.00851353/step Wall: 24589.4, 0.00851353/step, 10.9612 hours remaining, 3874.980469 MB of memory 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 1846.3202 10440.6508 6852.6293 80.0674 -67772.3399 -640.6717 0.0000 0.0000 21883.1375 -27310.2065 309.2894 -49193.3440 -27136.1492 309.4410 311.4157 342.7963 310284.7134 8.8945 7.9375 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45365000 PRESSURE: 45365500 -214.867 -225.247 -49.9563 -225.247 263.339 270.744 -49.9563 270.744 588.198 GPRESSURE: 45365500 -112.94 -203.123 40.4727 -204.44 324.962 428.292 -417.925 -16.4085 487.233 PRESSAVG: 45365500 69.6543 16.4982 8.37808 16.4982 -66.6373 54.6615 8.37808 54.6615 -37.0719 GPRESSAVG: 45365500 70.3773 18.185 8.16388 16.6059 -66.59 53.8121 8.94309 53.4361 -38.38 TIMING: 45365500 CPU: 24593.6, 0.00848702/step Wall: 24593.6, 0.00848701/step, 10.9259 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45365500 1814.8265 10400.4584 6773.4084 71.5768 -68127.3813 -461.1113 0.0000 0.0000 21921.1088 -27607.1136 309.8261 -49528.2224 -27438.1828 309.9813 212.2235 233.0848 311121.9768 -11.3516 -11.5309 PRESSURE: 45366000 218.123 51.5154 129.961 51.5154 27.4122 -445.754 129.961 -445.754 760.85 GPRESSURE: 45366000 132.422 159.725 206.041 75.6873 273.119 -384.029 235.573 -250.253 719.798 PRESSAVG: 45366000 7.81318 -56.9874 1.90176 -56.9874 43.2042 -4.26757 1.90176 -4.26757 14.9652 GPRESSAVG: 45366000 7.34046 -58.886 2.0388 -56.4186 43.2294 -3.50355 1.84647 -7.37022 14.0608 TIMING: 45366000 CPU: 24597.9, 0.00851602/step Wall: 24597.9, 0.00851602/step, 10.962 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45366000 1854.5787 10362.0299 6815.0553 80.7731 -67780.0209 -667.4662 0.0000 0.0000 21889.3572 -27445.6927 309.3773 -49335.0500 -27271.1915 309.8503 335.4619 375.1132 310380.5985 21.9942 21.5435 LDB: ============= START OF LOAD BALANCING ============== 24602.4 LDB: ============== END OF LOAD BALANCING =============== 24602.4 LDB: =============== DONE WITH MIGRATION ================ 24602.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24602.8 LDB: Largest compute 388 load 0.045735 is 15.3% of average load 0.299274 LDB: Average compute 0.010233 is 3.4% of average load 0.299274 LDB: TIME 24602.8 LOAD: AVG 0.299274 MAX 0.324257 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24602.8 LOAD: AVG 0.299274 MAX 0.324257 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24602.8 LOAD: AVG 0.299274 MAX 0.315735 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24602.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24602.8 PRESSURE: 45366500 -545.085 -613.854 151.671 -613.854 -234.147 -433.602 151.671 -433.602 -978.171 GPRESSURE: 45366500 -497.629 -350.279 50.001 -388.385 -247.098 -350.5 143.534 -465.671 -905.414 PRESSAVG: 45366500 -38.3906 -52.712 39.926 -52.712 66.545 11.9884 39.926 11.9884 14.9843 GPRESSAVG: 45366500 -38.23 -50.1925 39.8427 -51.1206 67.4795 13.6112 39.9317 12.9636 15.8818 TIMING: 45366500 CPU: 24602.1, 0.00849586/step Wall: 24602.1, 0.00849586/step, 10.9349 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45366500 1865.7541 10389.4223 6831.8926 73.8626 -67757.2790 -735.0029 0.0000 0.0000 21822.0751 -27509.2751 308.4264 -49331.3502 -27335.7017 309.7712 -585.8011 -550.0470 310298.7314 14.3796 15.0438 PRESSURE: 45367000 -77.8718 -57.0959 250.212 -57.0959 73.7391 -130.287 250.212 -130.287 55.2606 GPRESSURE: 45367000 -6.00624 -24.0474 174.188 46.9772 157.215 -201.274 -43.7384 -115.697 -33.8313 PRESSAVG: 45367000 -20.5048 -44.0107 -17.8029 -44.0107 34.08 53.3195 -17.8029 53.3195 17.8545 GPRESSAVG: 45367000 -20.8084 -45.5627 -17.6811 -45.0457 33.8591 52.9979 -19.0683 54.2261 17.1271 TIMING: 45367000 CPU: 24606.5, 0.00868384/step Wall: 24606.5, 0.00868383/step, 11.1756 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45367000 1867.6088 10295.8765 6827.0678 66.2108 -68110.8447 -502.3739 0.0000 0.0000 21928.9911 -27627.4636 309.9375 -49556.4547 -27457.3885 309.2339 17.0426 39.1258 310341.1702 10.4766 10.0592 PRESSURE: 45367500 -249.507 41.2131 240.06 41.2131 -431.127 -201.694 240.06 -201.694 -336.86 GPRESSURE: 45367500 -73.7703 51.3724 267.865 68.4835 -414.68 -223.962 277.187 -261.691 -469.897 PRESSAVG: 45367500 8.78615 -89.3306 4.84822 -89.3306 48.702 -22.4545 4.84822 -22.4545 -38.3659 GPRESSAVG: 45367500 10.9486 -87.5346 5.9808 -87.9211 45.1465 -22.9232 5.69615 -24.3021 -38.3059 TIMING: 45367500 CPU: 24610.8, 0.00867609/step Wall: 24610.8, 0.00867609/step, 11.1644 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45367500 1827.9571 10383.6882 6880.0295 75.2996 -67682.1495 -859.8316 0.0000 0.0000 21823.2417 -27551.7649 308.4429 -49375.0066 -27376.7709 309.3123 -339.1650 -319.4492 310664.7210 6.3741 5.9298 LDB: ============= START OF LOAD BALANCING ============== 24616.2 LDB: ============== END OF LOAD BALANCING =============== 24616.2 LDB: =============== DONE WITH MIGRATION ================ 24616.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24616.6 LDB: Largest compute 2862 load 0.044994 is 15.0% of average load 0.299322 LDB: Average compute 0.010216 is 3.4% of average load 0.299322 LDB: TIME 24616.6 LOAD: AVG 0.299322 MAX 0.343158 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24616.6 LOAD: AVG 0.299322 MAX 0.343158 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24616.6 LOAD: AVG 0.299322 MAX 0.315436 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24616.6 LDB: =============== DONE WITH MIGRATION ================ 24616.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45368000 187.005 206.145 27.2604 206.145 -319.729 -239.953 27.2604 -239.953 28.2999 GPRESSURE: 45368000 95.6945 115.076 162.754 229.448 -156.366 -202.929 102.975 -271.613 49.7958 PRESSAVG: 45368000 -47.4175 -120.606 -44.2866 -120.606 50.6616 -56.3308 -44.2866 -56.3308 13.5367 GPRESSAVG: 45368000 -48.8291 -121.872 -42.6619 -121.816 52.7938 -54.9894 -44.7135 -54.413 13.7426 TIMING: 45368000 CPU: 24615.1, 0.00860021/step Wall: 24615.1, 0.00860021/step, 11.0656 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45368000 1875.2748 10375.6807 6818.9094 80.7336 -68075.7867 -501.8408 0.0000 0.0000 21945.5468 -27481.4822 310.1715 -49427.0290 -27305.2493 309.5108 -34.8080 -3.6252 311944.9051 5.5936 5.9024 PRESSURE: 45368500 -116.056 356.472 284.613 356.472 -482.91 -188.346 284.613 -188.346 -949.629 GPRESSURE: 45368500 -138.623 432.543 200.361 163.64 -385.13 -339.704 245.142 -167.457 -937.596 PRESSAVG: 45368500 -37.2944 -43.5915 11.1873 -43.5915 68.704 -44.5875 11.1873 -44.5875 -19.1691 GPRESSAVG: 45368500 -37.5343 -45.5619 11.144 -41.4787 66.5138 -42.928 14.2737 -43.6791 -18.7205 TIMING: 45368500 CPU: 24619.3, 0.00839799/step Wall: 24619.3, 0.00839799/step, 10.8042 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45368500 1895.0613 10428.7264 6832.7319 88.3314 -67694.2243 -922.7035 0.0000 0.0000 21977.4805 -27394.5964 310.6228 -49372.0768 -27211.0385 310.0236 -516.1982 -487.1162 310262.5794 4.0802 3.4197 PRESSURE: 45369000 26.0336 164.101 58.8011 164.101 -179.702 162.453 58.8011 162.453 -197.097 GPRESSURE: 45369000 162.812 97.6509 41.9122 277.918 -114.904 -6.49092 65.3522 176.653 -253.619 PRESSAVG: 45369000 -52.4303 -3.645 24.6741 -3.645 62.526 -17.4848 24.6741 -17.4848 13.9052 GPRESSAVG: 45369000 -50.0873 -3.26281 23.6241 -6.82612 63.1049 -18.6628 22.76 -19.0198 12.3686 TIMING: 45369000 CPU: 24623.6, 0.00847577/step Wall: 24623.6, 0.00847577/step, 10.9031 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45369000 1869.7996 10481.5328 6827.1431 94.8082 -67980.9526 -711.3293 0.0000 0.0000 21884.6877 -27534.3105 309.3113 -49418.9982 -27366.2187 310.1987 -116.9219 -68.5703 309844.3769 8.0003 8.4621 PRESSURE: 45369500 -525.106 85.8656 -96.9905 85.8656 -29.7632 -365.057 -96.9905 -365.057 -640.895 GPRESSURE: 45369500 -452.888 52.6528 -191.554 150.017 -27.621 -278.611 62.9666 -92.6564 -720.497 PRESSAVG: 45369500 -37.3944 -76.5302 -28.8432 -76.5302 36.3572 18.9371 -28.8432 18.9371 10.6272 GPRESSAVG: 45369500 -37.5844 -77.4859 -28.7489 -75.5789 35.3152 19.7016 -27.589 23.0046 10.8136 TIMING: 45369500 CPU: 24627.8, 0.00846792/step Wall: 24627.8, 0.00846792/step, 10.8919 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45369500 1929.6677 10292.0020 6808.4287 80.6975 -67680.7879 -633.0984 0.0000 0.0000 21960.1154 -27242.9750 310.3774 -49203.0904 -27067.5578 310.0669 -398.5880 -400.3353 312768.6054 3.1967 2.8481 LDB: ============= START OF LOAD BALANCING ============== 24629.8 LDB: ============== END OF LOAD BALANCING =============== 24629.8 LDB: =============== DONE WITH MIGRATION ================ 24629.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24630.1 LDB: Largest compute 140 load 0.043860 is 14.6% of average load 0.299565 LDB: Average compute 0.010166 is 3.4% of average load 0.299565 LDB: TIME 24630.1 LOAD: AVG 0.299565 MAX 0.329171 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24630.1 LOAD: AVG 0.299565 MAX 0.329171 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24630.1 LOAD: AVG 0.299565 MAX 0.315976 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24630.1 LDB: =============== DONE WITH MIGRATION ================ 24630.1 Info: useSync: 1 useProxySync: 0 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 169.39 -238.901 211.883 -238.901 123.709 146.784 211.883 146.784 762.49 GPRESSURE: 45370000 123.424 -32.5279 133.585 -212.774 126.407 262.543 262.422 406.933 845.85 PRESSAVG: 45370000 -41.0552 -83.8077 -2.25687 -83.8077 3.15263 -3.05572 -2.25687 -3.05572 -3.54551 GPRESSAVG: 45370000 -38.8717 -83.0341 -3.46935 -83.6282 5.37301 -6.02798 -1.40455 -3.76869 -3.25224 TIMING: 45370000 CPU: 24632, 0.00848497/step Wall: 24632, 0.00848497/step, 10.9126 hours remaining, 3874.980469 MB of memory 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 1879.6801 10325.6829 6898.1204 81.9773 -67663.3361 -663.5870 0.0000 0.0000 21808.7175 -27332.7449 308.2376 -49141.4624 -27168.9722 310.2669 351.8635 365.2268 311181.0862 -13.8160 -12.2503 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45370000 PRESSURE: 45370500 -49.4651 -42.212 -12.7644 -42.212 -262.431 66.4874 -12.7644 66.4874 209.622 GPRESSURE: 45370500 -43.2851 -99.6375 85.4703 50.7441 -111.116 53.403 -107.982 11.2694 77.3711 PRESSAVG: 45370500 26.2418 23.8492 11.8608 23.8492 -33.3162 16.1658 11.8608 16.1658 -24.8496 GPRESSAVG: 45370500 25.9598 25.0108 12.5815 23.0188 -31.8503 15.974 12.389 15.3307 -26.799 TIMING: 45370500 CPU: 24636.2, 0.00839463/step Wall: 24636.2, 0.00839463/step, 10.7953 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45370500 1934.3308 10189.4372 6893.0538 98.3525 -67531.0868 -888.0693 0.0000 0.0000 21774.3036 -27529.6781 307.7512 -49303.9818 -27358.9931 309.2397 -34.0913 -25.6766 311672.7331 -10.6413 -10.8965 PRESSURE: 45371000 -274.629 509.193 30.4564 509.193 141.544 274.712 30.4564 274.712 378.402 GPRESSURE: 45371000 -328.966 522.593 -19.3417 594.399 282.045 326.801 195.789 50.9887 389.609 PRESSAVG: 45371000 58.3711 -43.1696 57.8594 -43.1696 12.8802 17.3786 57.8594 17.3786 -8.15227 GPRESSAVG: 45371000 58.6777 -42.8801 55.0293 -41.6297 10.9871 19.8186 58.3064 15.801 -6.00563 TIMING: 45371000 CPU: 24640.4, 0.00841715/step Wall: 24640.4, 0.00841715/step, 10.823 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45371000 1872.8007 10260.3354 6844.6630 80.4793 -67425.2501 -812.8366 0.0000 0.0000 21788.0869 -27391.7215 307.9460 -49179.8084 -27225.8065 309.2787 81.7721 114.2294 310868.1416 21.0330 21.2197 LDB: ============= START OF LOAD BALANCING ============== 24643.3 LDB: ============== END OF LOAD BALANCING =============== 24643.3 LDB: =============== DONE WITH MIGRATION ================ 24643.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24643.6 LDB: Largest compute 140 load 0.042558 is 14.1% of average load 0.302271 LDB: Average compute 0.010291 is 3.4% of average load 0.302271 LDB: TIME 24643.6 LOAD: AVG 0.302271 MAX 0.325158 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24643.6 LOAD: AVG 0.302271 MAX 0.325158 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24643.6 LOAD: AVG 0.302271 MAX 0.318767 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24643.6 LDB: =============== DONE WITH MIGRATION ================ 24643.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45371500 -326.475 -199.519 37.515 -199.519 258.687 -244.849 37.515 -244.849 531.938 GPRESSURE: 45371500 -61.5028 -372.194 -31.0238 -60.5917 66.8226 -226.901 156.515 -281.408 420.139 PRESSAVG: 45371500 -11.3538 -32.9115 -19.2514 -32.9115 25.8916 21.0871 -19.2514 21.0871 21.115 GPRESSAVG: 45371500 -9.76272 -33.4206 -17.6134 -30.7861 24.8768 18.5618 -22.8464 21.7213 20.5082 TIMING: 45371500 CPU: 24644.7, 0.00841181/step Wall: 24644.7, 0.0084118/step, 10.815 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45371500 1866.2532 10312.1871 6864.4431 87.5288 -67885.7573 -456.3425 0.0000 0.0000 22002.0002 -27209.6874 310.9694 -49211.6876 -27045.9669 309.1264 154.7168 141.8195 310822.2486 11.8843 11.8741 PRESSURE: 45372000 -278.442 183.765 14.6585 183.765 -886.273 179.039 14.6585 179.039 -85.9585 GPRESSURE: 45372000 -309.996 116.518 18.8429 182.851 -772.234 102.345 75.6611 145.225 -152.564 PRESSAVG: 45372000 47.9311 6.35341 -5.94465 6.35341 -28.8612 -66.3232 -5.94465 -66.3232 -25.0874 GPRESSAVG: 45372000 46.2551 5.94648 -5.27009 4.78378 -29.5166 -66.6548 -5.62991 -66.0592 -24.1775 TIMING: 45372000 CPU: 24648.9, 0.00844144/step Wall: 24648.9, 0.00844144/step, 10.8519 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45372000 1878.4373 10294.0311 6906.2796 94.3663 -67489.4593 -916.4123 0.0000 0.0000 22159.5787 -27073.1785 313.1966 -49232.7572 -26904.5306 311.2919 -416.8911 -411.5979 310311.8223 -2.0058 -2.4797 PRESSURE: 45372500 1.52745 48.248 -104.131 48.248 -448.509 -53.6252 -104.131 -53.6252 -411.627 GPRESSURE: 45372500 -8.73842 -129.905 -9.85263 84.8929 -518.402 242.09 -91.7296 -109.316 -256.036 PRESSAVG: 45372500 -73.2968 -45.545 -29.2554 -45.545 44.5396 74.6868 -29.2554 74.6868 -4.95985 GPRESSAVG: 45372500 -72.8263 -43.9269 -29.4624 -46.0209 43.4889 72.742 -30.3364 74.1773 -6.66519 TIMING: 45372500 CPU: 24653.1, 0.00848653/step Wall: 24653.1, 0.00848653/step, 10.9087 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45372500 1881.1358 10406.0554 6857.6674 77.9288 -67685.2653 -573.7305 0.0000 0.0000 22040.8150 -26995.3934 311.5180 -49036.2084 -26830.3563 311.8558 -286.2031 -261.0589 312004.6336 -11.2390 -12.0009 LDB: ============= START OF LOAD BALANCING ============== 24656.8 LDB: ============== END OF LOAD BALANCING =============== 24656.8 LDB: =============== DONE WITH MIGRATION ================ 24656.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24657.1 LDB: Largest compute 140 load 0.041075 is 13.7% of average load 0.299298 LDB: Average compute 0.010210 is 3.4% of average load 0.299298 LDB: TIME 24657.1 LOAD: AVG 0.299298 MAX 0.324596 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24657.1 LOAD: AVG 0.299298 MAX 0.324596 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24657.1 LOAD: AVG 0.299298 MAX 0.315534 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24657.1 LDB: =============== DONE WITH MIGRATION ================ 24657.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45373000 -110.487 -117.391 227.254 -117.391 -152.534 141.532 227.254 141.532 300.562 GPRESSURE: 45373000 -70.903 -202.696 145.972 -100.208 -231.833 145.805 161.867 199.582 408.715 PRESSAVG: 45373000 27.7163 31.8765 -40.4658 31.8765 -59.3679 -2.65398 -40.4658 -2.65398 15.8823 GPRESSAVG: 45373000 25.5356 30.1682 -41.3364 34.7421 -58.0127 -1.34476 -40.6585 -2.45296 16.0459 TIMING: 45373000 CPU: 24657.4, 0.00849705/step Wall: 24657.4, 0.00849705/step, 10.9211 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45373000 1944.1114 10229.6911 6836.2911 84.1120 -67795.6204 -531.8464 0.0000 0.0000 21878.8753 -27354.3858 309.2292 -49233.2611 -27182.7815 310.2232 12.5136 35.3263 311461.0321 -5.2564 -5.4771 PRESSURE: 45373500 -159.255 -47.4082 -23.9157 -47.4082 309.485 -146.387 -23.9157 -146.387 741.577 GPRESSURE: 45373500 96.5842 -45.0161 -159.536 -62.6769 359.124 33.5256 182.146 59.2811 604.144 PRESSAVG: 45373500 -0.986834 3.57312 -15.5545 3.57312 -18.7814 13.213 -15.5545 13.213 24.3619 GPRESSAVG: 45373500 -0.354526 5.0734 -13.3978 2.05482 -18.3668 14.3964 -14.4448 16.1294 22.4552 TIMING: 45373500 CPU: 24661.6, 0.00839851/step Wall: 24661.6, 0.00839852/step, 10.7933 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45373500 1806.4517 10405.7583 6830.1049 70.8187 -67823.8089 -577.3261 0.0000 0.0000 21898.5195 -27389.4818 309.5068 -49288.0013 -27228.5074 309.6539 297.2690 353.2842 311295.8941 1.5312 1.2446 PRESSURE: 45374000 -71.9072 22.3227 23.456 22.3227 50.3707 51.228 23.456 51.228 385.437 GPRESSURE: 45374000 -75.8382 118.56 24.9882 103.338 23.6192 145.972 -93.6786 -0.35746 408.104 PRESSAVG: 45374000 17.9345 21.74 -38.6176 21.74 -38.6587 63.5592 -38.6176 63.5592 -2.96085 GPRESSAVG: 45374000 16.9475 19.9518 -38.2502 22.0741 -39.7881 63.8834 -40.2041 60.4923 -0.891966 TIMING: 45374000 CPU: 24665.8, 0.00840209/step Wall: 24665.8, 0.00840209/step, 10.7967 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45374000 1874.3971 10232.6859 6785.6748 73.3861 -67705.1234 -562.8401 0.0000 0.0000 21899.1124 -27402.7072 309.5152 -49301.8196 -27225.8961 309.7540 121.3003 118.6285 311179.1340 -7.8950 -7.9109 LDB: ============= START OF LOAD BALANCING ============== 24670.3 LDB: ============== END OF LOAD BALANCING =============== 24670.3 LDB: =============== DONE WITH MIGRATION ================ 24670.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24670.6 LDB: Largest compute 2862 load 0.043309 is 14.4% of average load 0.301281 LDB: Average compute 0.010252 is 3.4% of average load 0.301281 LDB: TIME 24670.6 LOAD: AVG 0.301281 MAX 0.319494 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24670.6 LOAD: AVG 0.301281 MAX 0.319494 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24670.6 LOAD: AVG 0.301281 MAX 0.317685 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24670.6 LDB: =============== DONE WITH MIGRATION ================ 24670.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45374500 251.687 -90.9993 142.317 -90.9993 -280.908 234.564 142.317 234.564 -593.649 GPRESSURE: 45374500 25.5555 -69.918 128.285 -183.355 -213.003 232.41 -65.6668 8.24661 -419.988 PRESSAVG: 45374500 -18.658 26.2602 -31.9105 26.2602 79.017 34.3706 -31.9105 34.3706 -20.6026 GPRESSAVG: 45374500 -19.8256 29.7022 -33.0618 26.0839 80.7005 34.1834 -30.9894 34.4386 -19.9806 TIMING: 45374500 CPU: 24670, 0.00852984/step Wall: 24670, 0.00852984/step, 10.9597 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45374500 1887.8621 10304.5915 6886.0076 82.0542 -67894.4370 -651.7742 0.0000 0.0000 21940.3239 -27445.3720 310.0977 -49385.6959 -27271.5369 309.3621 -207.6233 -202.4786 311227.1872 13.2522 13.6314 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 -73.3893 406.204 -56.1511 406.204 434.199 -144.727 -56.1511 -144.727 -673.223 GPRESSURE: 45375000 115.926 445.381 53.0002 357.091 412.865 -47.8359 -74.0765 -111.512 -668.918 PRESSAVG: 45375000 47.1713 -10.3936 -15.8383 -10.3936 38.1639 10.8135 -15.8383 10.8135 30.8812 GPRESSAVG: 45375000 46.579 -12.18 -15.5714 -8.77133 37.5047 12.5931 -14.3219 11.0985 30.6025 TIMING: 45375000 CPU: 24674.3, 0.00848124/step Wall: 24674.3, 0.00848124/step, 10.896 hours remaining, 3874.980469 MB of memory 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 1866.7873 10204.6766 6866.3765 91.2768 -67768.8392 -707.1376 0.0000 0.0000 21827.2186 -27619.6410 308.4991 -49446.8596 -27448.3917 309.0421 -104.1377 -46.7089 312292.1299 38.7388 38.2287 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45375000 PRESSURE: 45375500 -23.377 59.5168 211.614 59.5168 -435.601 92.4789 211.614 92.4789 -152.501 GPRESSURE: 45375500 96.4937 -3.47804 260.98 -53.0878 -553.937 158.722 164.166 -278.02 -134.401 PRESSAVG: 45375500 -8.22796 -62.7247 -52.2521 -62.7247 54.0148 -10.5726 -52.2521 -10.5726 40.26 GPRESSAVG: 45375500 -8.69435 -62.0199 -52.1184 -63.0252 53.7703 -11.7268 -53.6465 -11.2557 40.4818 TIMING: 45375500 CPU: 24678.5, 0.00852268/step Wall: 24678.5, 0.00852268/step, 10.9481 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45375500 1892.6838 10222.6320 6819.0848 75.9137 -67938.5382 -510.3744 0.0000 0.0000 21811.2483 -27627.3499 308.2734 -49438.5983 -27454.2735 308.3876 -203.8265 -197.2814 310734.0833 28.6823 28.5192 LDB: ============= START OF LOAD BALANCING ============== 24683.9 LDB: ============== END OF LOAD BALANCING =============== 24683.9 LDB: =============== DONE WITH MIGRATION ================ 24683.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24684.2 LDB: Largest compute 3191 load 0.042120 is 14.1% of average load 0.299754 LDB: Average compute 0.010226 is 3.4% of average load 0.299754 LDB: TIME 24684.2 LOAD: AVG 0.299754 MAX 0.329589 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24684.2 LOAD: AVG 0.299754 MAX 0.329589 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24684.2 LOAD: AVG 0.299754 MAX 0.316122 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24684.2 LDB: =============== DONE WITH MIGRATION ================ 24684.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45376000 -362.098 -142.757 369.482 -142.757 74.1334 -118.732 369.482 -118.732 454.737 GPRESSURE: 45376000 -470.02 -143.292 329.566 82.0349 188.704 -29.0065 373.204 -161.399 382.401 PRESSAVG: 45376000 5.09179 67.592 21.3196 67.592 -36.9216 41.4054 21.3196 41.4054 -15.7926 GPRESSAVG: 45376000 4.53438 64.2926 20.8279 66.276 -36.671 40.9469 22.9978 42.4806 -15.2798 TIMING: 45376000 CPU: 24682.8, 0.00849912/step Wall: 24682.8, 0.00849912/step, 10.9166 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45376000 1868.6563 10341.7549 6821.4440 76.4982 -67672.4554 -745.5811 0.0000 0.0000 21885.7632 -27423.9198 309.3265 -49309.6830 -27243.7470 308.9002 55.5908 33.6950 311360.4049 -15.8741 -15.8055 PRESSURE: 45376500 280.031 220.444 59.5661 220.444 204.765 -137.763 59.5661 -137.763 -47.3965 GPRESSURE: 45376500 270.061 237.654 295.835 358.808 252.392 -247.09 97.5122 -192.776 -85.2864 PRESSAVG: 45376500 -8.05548 21.6347 62.7128 21.6347 -8.66776 -63.3464 62.7128 -63.3464 -19.4912 GPRESSAVG: 45376500 -8.81859 22.775 62.98 21.3643 -9.99494 -63.8193 61.7733 -66.5551 -20.9323 TIMING: 45376500 CPU: 24687, 0.0084504/step Wall: 24687, 0.0084504/step, 10.8529 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45376500 1817.1161 10393.0584 6837.5750 80.9544 -67974.5103 -493.8823 0.0000 0.0000 21908.5516 -27431.1371 309.6486 -49339.6887 -27247.9405 310.2369 145.8000 145.7223 311706.1465 -12.0715 -13.2486 PRESSURE: 45377000 -266.531 51.6175 344.018 51.6175 -37.0127 -59.5649 344.018 -59.5649 295.668 GPRESSURE: 45377000 -286.572 42.4218 328.856 146.283 65.8287 -152.149 457.638 -182.428 243.432 PRESSAVG: 45377000 -2.61977 -23.2996 4.9838 -23.2996 4.55833 -24.6198 4.9838 -24.6198 3.34451 GPRESSAVG: 45377000 -2.05069 -26.5788 4.63926 -22.896 4.31058 -25.4554 4.70251 -23.6536 2.29404 TIMING: 45377000 CPU: 24691.2, 0.00841776/step Wall: 24691.2, 0.00841777/step, 10.8098 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45377000 1888.2291 10358.8900 6810.0613 90.1735 -67589.5593 -662.1703 0.0000 0.0000 21884.7044 -27219.6713 309.3116 -49104.3757 -27045.2953 309.5117 -2.6250 7.5630 312875.7188 1.7610 1.5180 PRESSURE: 45377500 -244.216 -19.9247 192.609 -19.9247 490.114 -263.564 192.609 -263.564 -186.329 GPRESSURE: 45377500 -145.867 85.8833 186.37 -138.533 350.008 -325.66 184.797 -269.555 -151.609 PRESSAVG: 45377500 -63.7367 60.5725 12.1523 60.5725 1.7975 -42.5208 12.1523 -42.5208 -32.7539 GPRESSAVG: 45377500 -64.8824 62.8628 10.8152 62.2843 1.30113 -39.8673 11.9 -42.0544 -32.0035 TIMING: 45377500 CPU: 24695.4, 0.00839891/step Wall: 24695.4, 0.00839891/step, 10.7844 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45377500 1865.0199 10325.0263 6862.5381 100.7639 -67936.3640 -507.2235 0.0000 0.0000 22192.7106 -27097.5287 313.6648 -49290.2392 -26918.1681 310.4241 19.8563 17.5106 311859.8264 -31.5644 -31.8616 LDB: ============= START OF LOAD BALANCING ============== 24697.4 LDB: ============== END OF LOAD BALANCING =============== 24697.4 LDB: =============== DONE WITH MIGRATION ================ 24697.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24697.7 LDB: Largest compute 140 load 0.040627 is 13.6% of average load 0.299206 LDB: Average compute 0.010191 is 3.4% of average load 0.299206 LDB: TIME 24697.7 LOAD: AVG 0.299206 MAX 0.32253 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24697.7 LOAD: AVG 0.299206 MAX 0.32253 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24697.7 LOAD: AVG 0.299206 MAX 0.3155 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24697.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24697.7 PRESSURE: 45378000 364.959 57.9587 342.952 57.9587 -77.4784 105.254 342.952 105.254 -441.609 GPRESSURE: 45378000 349.277 34.4455 314.981 91.0665 -76.8697 -3.76436 289.168 78.0983 -358.155 PRESSAVG: 45378000 6.02026 66.208 15.1382 66.208 -27.3259 -21.9653 15.1382 -21.9653 7.09198 GPRESSAVG: 45378000 4.35401 66.562 15.6927 65.7626 -26.1764 -20.6618 14.2481 -22.4247 6.15952 TIMING: 45378000 CPU: 24699.6, 0.00844187/step Wall: 24699.6, 0.00844187/step, 10.8384 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45378000 1890.9239 10345.8345 6905.8316 82.7600 -67698.6787 -616.6922 0.0000 0.0000 21844.5107 -27245.5102 308.7435 -49090.0209 -27081.8694 309.9727 -51.3761 -28.5825 310227.2179 -4.7379 -5.2210 PRESSURE: 45378500 -427.471 -160.32 -262.633 -160.32 -255.654 368.481 -262.633 368.481 -591.453 GPRESSURE: 45378500 -526.909 -84.3716 -173.402 -148.456 -169.273 313.457 -159.371 299.127 -522.505 PRESSAVG: 45378500 13.6883 6.16747 88.7207 6.16747 66.8531 14.7993 88.7207 14.7993 -18.5103 GPRESSAVG: 45378500 14.7297 7.10051 87.195 7.58019 65.6874 12.9215 88.0186 16.2641 -18.0072 TIMING: 45378500 CPU: 24703.9, 0.00842604/step Wall: 24703.9, 0.00842604/step, 10.8169 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45378500 1877.7075 10363.7643 6895.5379 78.9260 -67641.1839 -725.9798 0.0000 0.0000 22101.8809 -27049.3471 312.3811 -49151.2280 -26869.4046 310.6535 -424.8592 -406.2289 311035.6705 20.6770 20.8033 PRESSURE: 45379000 -174.572 -244.738 118.378 -244.738 -266.23 348.824 118.378 348.824 -143.614 GPRESSURE: 45379000 -60.697 -30.5166 95.3502 -98.242 -186.658 408.031 73.9724 32.3076 -312.553 PRESSAVG: 45379000 52.2163 -51.1163 75.6456 -51.1163 29.3734 9.48232 75.6456 9.48232 1.7934 GPRESSAVG: 45379000 50.5569 -48.9475 76.676 -50.4339 30.2443 7.61005 75.2921 9.98059 2.59268 TIMING: 45379000 CPU: 24708.1, 0.00839719/step Wall: 24708.1, 0.00839719/step, 10.7787 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45379000 1880.2958 10376.7394 6807.1435 84.1840 -67661.3872 -722.6818 0.0000 0.0000 22032.4497 -27203.2566 311.3998 -49235.7063 -27035.4960 310.8634 -194.8053 -186.6359 310386.8692 27.7944 27.7980 LDB: ============= START OF LOAD BALANCING ============== 24710.9 LDB: ============== END OF LOAD BALANCING =============== 24710.9 LDB: =============== DONE WITH MIGRATION ================ 24710.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24711.2 LDB: Largest compute 140 load 0.044250 is 14.7% of average load 0.300229 LDB: Average compute 0.010225 is 3.4% of average load 0.300229 LDB: TIME 24711.2 LOAD: AVG 0.300229 MAX 0.320403 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24711.2 LOAD: AVG 0.300229 MAX 0.320403 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24711.2 LOAD: AVG 0.300229 MAX 0.316315 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24711.2 LDB: =============== DONE WITH MIGRATION ================ 24711.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45379500 -550.018 327.19 41.6712 327.19 -284.907 -174.911 41.6712 -174.911 -247.103 GPRESSURE: 45379500 -306.828 367.762 44.0258 238.672 -332.13 -157.448 95.6039 -179.327 -313.135 PRESSAVG: 45379500 19.1823 20.6495 69.7964 20.6495 -52.8957 -31.4043 69.7964 -31.4043 -10.4517 GPRESSAVG: 45379500 18.6767 21.1051 68.9664 19.9933 -51.3928 -29.7887 70.6263 -32.4437 -8.7794 TIMING: 45379500 CPU: 24712.3, 0.00846395/step Wall: 24712.3, 0.00846394/step, 10.8632 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45379500 1857.5802 10388.6400 6823.7446 94.0449 -67720.5221 -545.0929 0.0000 0.0000 21979.2317 -27122.3735 310.6476 -49101.6053 -26953.9652 311.0780 -360.6763 -317.3644 311858.9970 -14.7217 -13.8318 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 505.175 319.012 -148.595 319.012 -197.814 -133.854 -148.595 -133.854 -69.3136 GPRESSURE: 45380000 355.437 472.508 -74.5827 319.62 154.997 -148.982 -145.724 -79.8099 -192.265 PRESSAVG: 45380000 24.6396 -25.3047 -43.2991 -25.3047 18.9078 -62.6437 -43.2991 -62.6437 -2.18376 GPRESSAVG: 45380000 25.983 -25.4041 -43.3196 -25.0352 18.5145 -60.7868 -42.972 -64.5404 -3.02405 TIMING: 45380000 CPU: 24716.5, 0.00849183/step Wall: 24716.5, 0.00849183/step, 10.8979 hours remaining, 3874.980469 MB of memory 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 1842.3413 10432.0991 6838.5359 86.1987 -67589.3111 -670.0384 0.0000 0.0000 22069.3472 -26990.8273 311.9213 -49060.1745 -26815.6973 311.1050 79.3491 106.0562 310348.8342 13.7879 13.8245 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45380000 PRESSURE: 45380500 765.064 -51.8096 -334.447 -51.8096 22.4292 116.577 -334.447 116.577 381.889 GPRESSURE: 45380500 866.822 41.0384 -252.454 17.5979 38.9797 120.657 -149.473 355.358 364.162 PRESSAVG: 45380500 -8.04975 -10.695 -27.3239 -10.695 -28.5216 -25.5457 -27.3239 -25.5457 -6.62913 GPRESSAVG: 45380500 -8.73567 -8.70586 -27.1315 -9.70035 -29.8396 -26.1812 -23.6675 -25.4855 -5.42212 TIMING: 45380500 CPU: 24720.9, 0.00866153/step Wall: 24720.9, 0.00866153/step, 11.1144 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45380500 1913.5678 10372.6322 6807.8531 83.7923 -67572.3996 -541.4798 0.0000 0.0000 21870.6232 -27065.4108 309.1126 -48936.0340 -26893.3781 310.9404 389.7943 423.3214 311442.7217 -14.4002 -14.6658 LDB: ============= START OF LOAD BALANCING ============== 24724.5 LDB: ============== END OF LOAD BALANCING =============== 24724.5 LDB: =============== DONE WITH MIGRATION ================ 24724.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24724.8 LDB: Largest compute 2862 load 0.042780 is 14.3% of average load 0.300133 LDB: Average compute 0.010244 is 3.4% of average load 0.300133 LDB: TIME 24724.9 LOAD: AVG 0.300133 MAX 0.322982 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24724.9 LOAD: AVG 0.300133 MAX 0.322982 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24724.9 LOAD: AVG 0.300133 MAX 0.316249 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24724.9 LDB: =============== DONE WITH MIGRATION ================ 24724.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45381000 270.185 -27.2665 48.0539 -27.2665 163.875 117.567 48.0539 117.567 -317.557 GPRESSURE: 45381000 378.48 14.358 103.532 136.204 177.41 220.096 67.9307 234.719 -321.302 PRESSAVG: 45381000 -20.0264 -43.9217 -25.3343 -43.9217 26.9246 -4.02952 -25.3343 -4.02952 31.9707 GPRESSAVG: 45381000 -17.964 -42.3655 -24.9472 -43.38 25.6876 -3.24296 -25.5733 -4.31994 31.1624 TIMING: 45381000 CPU: 24725.1, 0.00845127/step Wall: 24725.1, 0.00845127/step, 10.8434 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45381000 1878.4653 10333.7974 6841.7944 86.1384 -67763.1408 -565.3171 0.0000 0.0000 21922.1075 -27266.1550 309.8402 -49188.2624 -27096.8312 310.6423 38.8341 78.1959 309993.4352 12.9563 12.9620 PRESSURE: 45381500 -662.511 89.2547 -202 89.2547 -87.9904 -219.298 -202 -219.298 -161.952 GPRESSURE: 45381500 -657.053 262.299 -103.044 238.188 -17.1806 -304.024 -498.494 83.94 -166.788 PRESSAVG: 45381500 5.18357 2.56418 14.2739 2.56418 -7.07494 -31.3316 14.2739 -31.3316 13.8569 GPRESSAVG: 45381500 3.25882 1.43491 14.9046 3.0887 -8.20979 -30.4844 11.9026 -33.5331 13.8348 TIMING: 45381500 CPU: 24729.3, 0.0084321/step Wall: 24729.3, 0.0084321/step, 10.8177 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45381500 1852.1499 10390.2339 6833.5571 74.0996 -67385.3052 -761.3482 0.0000 0.0000 22015.4762 -26981.1368 311.1599 -48996.6130 -26805.3979 310.3855 -304.1510 -280.3406 311521.7544 3.9885 2.9613 PRESSURE: 45382000 196.778 -220.473 -96.2875 -220.473 589.852 -118.969 -96.2875 -118.969 109.49 GPRESSURE: 45382000 318.811 -66.0097 -12.8069 41.2001 640.265 -42.9995 53.1676 -133.801 63.5366 PRESSAVG: 45382000 -85.6524 25.9808 27.39 25.9808 36.9664 13.1496 27.39 13.1496 17.3454 GPRESSAVG: 45382000 -87.9131 27.2777 29.9329 25.6851 36.1209 13.7322 28.0229 12.1146 17.2002 TIMING: 45382000 CPU: 24733.5, 0.00840611/step Wall: 24733.5, 0.00840611/step, 10.7832 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45382000 1882.8928 10263.2904 6798.9157 88.3857 -67377.6525 -604.3068 0.0000 0.0000 22178.3941 -26770.0808 313.4625 -48948.4749 -26589.9435 311.5335 298.7066 340.8708 311773.0135 -10.4469 -11.5307 LDB: ============= START OF LOAD BALANCING ============== 24738 LDB: ============== END OF LOAD BALANCING =============== 24738 LDB: =============== DONE WITH MIGRATION ================ 24738 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24738.4 LDB: Largest compute 3258 load 0.041469 is 13.8% of average load 0.300647 LDB: Average compute 0.010240 is 3.4% of average load 0.300647 LDB: TIME 24738.4 LOAD: AVG 0.300647 MAX 0.325119 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24738.4 LOAD: AVG 0.300647 MAX 0.325119 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24738.4 LOAD: AVG 0.300647 MAX 0.317168 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24738.4 LDB: =============== DONE WITH MIGRATION ================ 24738.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45382500 -398.577 100.316 -312.271 100.316 -591.276 76.4743 -312.271 76.4743 911.92 GPRESSURE: 45382500 -245.9 74.6481 -382.642 62.3934 -459.371 48.9544 -237.15 -160.276 707.665 PRESSAVG: 45382500 10.2295 -39.6455 4.81294 -39.6455 -1.1454 -31.9036 4.81294 -31.9036 1.98381 GPRESSAVG: 45382500 10.8103 -38.3842 3.79857 -40.1497 -0.485529 -29.4545 4.23053 -31.1199 -1.32594 TIMING: 45382500 CPU: 24737.7, 0.00848824/step Wall: 24737.7, 0.00848824/step, 10.8873 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45382500 1910.2887 10292.6998 6853.1149 94.4109 -67611.9033 -744.8703 0.0000 0.0000 22146.2111 -27060.0483 313.0076 -49206.2594 -26883.3474 312.0929 -25.9778 0.7979 310513.3437 3.6893 2.9996 PRESSURE: 45383000 534.581 -23.7649 -41.1685 -23.7649 -84.9553 -39.3818 -41.1685 -39.3818 -228.255 GPRESSURE: 45383000 540.046 -117.978 -120.896 37.9841 -53.8137 17.1336 -12.6535 21.9518 -272.272 PRESSAVG: 45383000 -35.1188 -3.28588 -51.0703 -3.28588 -19.5885 25.4956 -51.0703 25.4956 -4.61921 GPRESSAVG: 45383000 -34.6858 -3.46496 -50.2767 -3.26196 -19.132 24.2685 -50.7896 24.8486 -3.15334 TIMING: 45383000 CPU: 24742, 0.00842633/step Wall: 24742, 0.00842633/step, 10.8068 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45383000 1821.2384 10521.5369 6874.7892 79.9998 -67894.7967 -452.7402 0.0000 0.0000 21969.9656 -27080.0070 310.5166 -49049.9726 -26907.5144 311.2089 73.7903 71.3201 311115.3782 -19.7755 -18.9904 PRESSURE: 45383500 -483.696 162.797 -81.6393 162.797 -13.7903 36.191 -81.6393 36.191 -515.286 GPRESSURE: 45383500 -348.742 123.061 -95.1551 69.938 -57.6476 -12.0149 -134.326 9.99153 -478.251 PRESSAVG: 45383500 -9.44255 -10.4136 14.8866 -10.4136 -2.75279 -18.1804 14.8866 -18.1804 -0.811171 GPRESSAVG: 45383500 -9.27024 -12.5882 16.1348 -10.0962 -4.35598 -18.1696 13.1125 -17.6784 -0.598797 TIMING: 45383500 CPU: 24746.2, 0.00842316/step Wall: 24746.2, 0.00842316/step, 10.8015 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45383500 1890.2382 10303.6868 6876.6969 75.4836 -67838.1378 -489.3530 0.0000 0.0000 21824.3296 -27357.0557 308.4583 -49181.3853 -27184.1958 310.6814 -337.5907 -294.8802 311241.4087 -4.3355 -4.7417 LDB: ============= START OF LOAD BALANCING ============== 24751.5 LDB: ============== END OF LOAD BALANCING =============== 24751.5 LDB: =============== DONE WITH MIGRATION ================ 24751.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24751.9 LDB: Largest compute 140 load 0.044761 is 14.9% of average load 0.300137 LDB: Average compute 0.010219 is 3.4% of average load 0.300137 LDB: TIME 24751.9 LOAD: AVG 0.300137 MAX 0.321818 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24751.9 LOAD: AVG 0.300137 MAX 0.321818 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24751.9 LOAD: AVG 0.300137 MAX 0.31653 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24751.9 LDB: =============== DONE WITH MIGRATION ================ 24751.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45384000 -280.34 171.655 207.91 171.655 395.027 94.0345 207.91 94.0345 -230.303 GPRESSURE: 45384000 -185.151 275.913 104.47 266.718 312.246 19.3416 160.686 212.919 -149.904 PRESSAVG: 45384000 -13.1828 -13.8756 -34.1955 -13.8756 6.45672 -3.19279 -34.1955 -3.19279 32.5981 GPRESSAVG: 45384000 -11.7669 -13.8265 -34.0231 -13.2261 7.7191 -3.70277 -34.5863 -2.62773 32.8929 TIMING: 45384000 CPU: 24750.4, 0.00845413/step Wall: 24750.4, 0.00845413/step, 10.8401 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45384000 1889.4498 10303.9863 6760.9413 81.5435 -67666.5469 -665.0575 0.0000 0.0000 21950.3816 -27345.3020 310.2398 -49295.6835 -27168.7053 310.8284 -38.5387 -7.6029 312448.3274 8.6240 9.6150 PRESSURE: 45384500 -837.604 -227.681 -176.521 -227.681 -122.975 -246.911 -176.521 -246.911 351.296 GPRESSURE: 45384500 -706.138 -103.237 -48.9582 -309.262 -86.5432 -260.776 -144.209 -200.516 271.367 PRESSAVG: 45384500 -32.2084 27.0296 -81.882 27.0296 48.1568 20.5053 -81.882 20.5053 2.40886 GPRESSAVG: 45384500 -31.4676 26.5725 -80.526 26.2938 49.3139 20.4232 -80.8634 21.279 2.49443 TIMING: 45384500 CPU: 24754.6, 0.00840552/step Wall: 24754.6, 0.00840552/step, 10.7766 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45384500 1897.3220 10493.5050 6864.7148 82.2338 -67711.1239 -691.3044 0.0000 0.0000 21873.2332 -27191.4195 309.1495 -49064.6527 -27019.3723 310.3661 -203.0943 -173.7713 311989.0922 6.1191 6.7803 WRITING COORDINATES TO DCD FILE AT STEP 45385000 WRITING COORDINATES TO RESTART FILE AT STEP 45385000 FINISHED WRITING RESTART COORDINATES PRESSURE: 45385000 -136.534 -287.444 -0.0982262 -287.444 19.7612 -139.127 -0.0982263 -139.127 277.449 GPRESSURE: 45385000 -68.7351 -322.036 68.9181 -228.157 29.3075 -146.617 -147.379 -42.9253 300.402 PRESSAVG: 45385000 -6.99623 40.6643 -38.9563 40.6643 -0.786088 -40.7575 -38.9563 -40.7575 -39.9469 GPRESSAVG: 45385000 -7.70096 40.4437 -39.3572 41.0319 -0.707889 -42.5405 -40.1778 -38.4914 -40.9919 TIMING: 45385000 CPU: 24758.8, 0.00842789/step Wall: 24758.8, 0.00842789/step, 10.8041 hours remaining, 3874.980469 MB of memory 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 1835.9636 10305.5561 6795.7396 82.1406 -67666.0567 -474.8647 0.0000 0.0000 21858.5777 -27262.9437 308.9423 -49121.5214 -27085.4856 310.2520 53.5586 86.9914 312741.8385 -15.9097 -16.4669 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45385000 WRITING VELOCITIES TO RESTART FILE AT STEP 45385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45385500 -245.281 -150.561 259.11 -150.561 -638.361 394.254 259.11 394.254 -6.83321 GPRESSURE: 45385500 -242.047 -160.089 245.076 -30.7124 -594.835 207.266 133.261 394.899 19.9855 PRESSAVG: 45385500 -24.7247 55.5966 -87.7487 55.5966 5.05047 -17.0901 -87.7487 -17.0901 -0.9328 GPRESSAVG: 45385500 -25.7749 55.4863 -88.0069 55.2951 5.51839 -15.0054 -87.7016 -17.8428 -0.247899 TIMING: 45385500 CPU: 24763, 0.00843762/step Wall: 24763, 0.00843762/step, 10.8154 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45385500 1890.2401 10344.4972 6857.6589 93.1861 -67592.2269 -790.0191 0.0000 0.0000 21906.8025 -27289.8611 309.6239 -49196.6637 -27114.2626 310.4421 -296.8249 -272.2990 311701.1756 -6.8690 -6.8348 LDB: ============= START OF LOAD BALANCING ============== 24765 LDB: ============== END OF LOAD BALANCING =============== 24765 LDB: =============== DONE WITH MIGRATION ================ 24765 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24765.3 LDB: Largest compute 140 load 0.045175 is 15.0% of average load 0.301452 LDB: Average compute 0.010236 is 3.4% of average load 0.301452 LDB: TIME 24765.4 LOAD: AVG 0.301452 MAX 0.33016 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24765.4 LOAD: AVG 0.301452 MAX 0.33016 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24765.4 LOAD: AVG 0.301452 MAX 0.318021 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24765.4 LDB: =============== DONE WITH MIGRATION ================ 24765.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45386000 -488.434 -76.2673 422.37 -76.2673 -429.309 -126.543 422.37 -126.543 249.03 GPRESSURE: 45386000 -477.048 -42.2516 268.479 -168.074 -470.366 -169.221 587.785 -158.61 328.205 PRESSAVG: 45386000 6.01876 51.4922 -38.2993 51.4922 -19.1182 -7.35483 -38.2993 -7.35483 -2.32971 GPRESSAVG: 45386000 4.99883 53.2729 -38.9929 49.6477 -19.0525 -8.93698 -36.2687 -8.46398 -3.63054 TIMING: 45386000 CPU: 24767.3, 0.00850464/step Wall: 24767.3, 0.00850464/step, 10.9001 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45386000 1914.0854 10516.4799 6879.3457 88.4729 -67881.7262 -595.9585 0.0000 0.0000 21916.6355 -27162.6653 309.7629 -49079.3008 -26999.5471 311.4104 -222.9045 -206.4031 309448.4291 -5.1431 -5.8947 PRESSURE: 45386500 -357.85 -16.6851 -71.4783 -16.6851 331.867 108.147 -71.4783 108.147 244.954 GPRESSURE: 45386500 -224.743 -184.795 -211.35 45.5288 342.081 111.601 -84.2632 52.8817 172.913 PRESSAVG: 45386500 -37.4327 -51.3532 -7.95933 -51.3532 28.889 -81.9816 -7.95933 -81.9816 -2.21093 GPRESSAVG: 45386500 -38.6212 -51.9895 -9.29051 -50.8069 27.5166 -81.5096 -10.4435 -83.8206 -4.19207 TIMING: 45386500 CPU: 24771.5, 0.00848056/step Wall: 24771.5, 0.00848056/step, 10.8681 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45386500 1904.7341 10451.1487 6870.2358 91.8629 -67907.5860 -662.9400 0.0000 0.0000 22370.6711 -26881.8735 316.1801 -49252.5446 -26717.7961 311.9120 72.9905 96.7500 309767.5031 -3.5849 -5.0989 PRESSURE: 45387000 437.389 -284.35 -352.578 -284.35 252.249 -115.771 -352.578 -115.771 -295.912 GPRESSURE: 45387000 466.283 -322.952 -128.902 -440.093 289.144 -92.7395 -281.085 -69.8216 -255.108 PRESSAVG: 45387000 0.586754 -50.5713 -14.6493 -50.5713 1.87764 -39.1249 -14.6493 -39.1249 24.7987 GPRESSAVG: 45387000 -0.370634 -49.3511 -12.9213 -48.9299 1.37573 -36.6497 -13.7673 -38.1495 25.6432 TIMING: 45387000 CPU: 24775.8, 0.00844943/step Wall: 24775.8, 0.00844943/step, 10.827 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45387000 1888.6836 10402.2551 6915.1919 88.6738 -67865.0950 -535.1104 0.0000 0.0000 21785.7888 -27319.6122 307.9135 -49105.4010 -27156.0590 312.5421 131.2421 166.7731 310307.1339 9.0877 8.8828 LDB: ============= START OF LOAD BALANCING ============== 24778.6 LDB: ============== END OF LOAD BALANCING =============== 24778.6 LDB: =============== DONE WITH MIGRATION ================ 24778.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24778.9 LDB: Largest compute 1260 load 0.040496 is 13.5% of average load 0.300622 LDB: Average compute 0.010268 is 3.4% of average load 0.300622 LDB: TIME 24778.9 LOAD: AVG 0.300622 MAX 0.323811 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24778.9 LOAD: AVG 0.300622 MAX 0.323811 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24778.9 LOAD: AVG 0.300622 MAX 0.316648 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24778.9 LDB: =============== DONE WITH MIGRATION ================ 24778.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45387500 319.871 -329.435 -56.9534 -329.435 134.878 -204.689 -56.9534 -204.689 -38.2817 GPRESSURE: 45387500 333.713 -348.1 -26.0384 -489.845 143.054 -338.423 -39.2279 -210.518 56.2694 PRESSAVG: 45387500 -4.78939 -16.5733 -25.7834 -16.5733 -39.2064 22.0225 -25.7834 22.0225 2.37277 GPRESSAVG: 45387500 -5.39944 -16.2783 -29.0517 -17.0508 -39.783 18.7964 -23.8827 21.541 1.93016 TIMING: 45387500 CPU: 24780, 0.00851342/step Wall: 24780, 0.00851342/step, 10.9078 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45387500 1888.7694 10260.4063 6878.7408 69.6273 -67880.2298 -739.0797 0.0000 0.0000 22169.7893 -27351.9764 313.3409 -49521.7657 -27172.5180 311.2315 138.8223 177.6789 309177.7041 -13.8743 -14.4174 PRESSURE: 45388000 197.156 -256.673 53.6647 -256.673 -267.339 261.573 53.6647 261.573 92.5142 GPRESSURE: 45388000 397.714 -258.662 -24.8325 -243.787 -339.297 166.748 147.48 465.037 32.5448 PRESSAVG: 45388000 5.88675 -48.6119 17.9234 -48.6119 11.6546 48.4236 17.9234 48.4236 2.64637 GPRESSAVG: 45388000 5.26481 -50.3136 16.269 -49.4153 11.302 46.5434 19.7654 50.9837 2.516 TIMING: 45388000 CPU: 24784.2, 0.00848045/step Wall: 24784.2, 0.00848045/step, 10.8644 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45388000 1870.8974 10378.8943 6799.3823 94.2928 -68106.4853 -504.5091 0.0000 0.0000 21895.1714 -27572.3561 309.4595 -49467.5276 -27398.5134 309.9887 7.4440 30.3206 309619.2808 6.7292 6.3609 PRESSURE: 45388500 17.9718 248.845 -22.3243 248.845 -220.739 269.105 -22.3243 269.105 172.506 GPRESSURE: 45388500 80.7774 220.566 38.4384 250.618 -188.575 142.732 -29.4506 251.172 125.364 PRESSAVG: 45388500 48.0726 -51.9677 19.7696 -51.9677 -28.5311 18.1627 19.7696 18.1627 3.1068 GPRESSAVG: 45388500 48.8547 -56.1504 20.268 -50.9104 -27.6625 20.0348 16.0042 16.5503 0.319615 TIMING: 45388500 CPU: 24788.5, 0.0084112/step Wall: 24788.5, 0.0084112/step, 10.7745 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45388500 1817.0920 10292.7344 6830.8014 81.5706 -67852.8610 -741.8181 0.0000 0.0000 21904.5655 -27667.9153 309.5923 -49572.4808 -27485.4327 309.2502 -10.0871 5.8555 310184.5759 7.5494 7.1706 LDB: ============= START OF LOAD BALANCING ============== 24792.1 LDB: ============== END OF LOAD BALANCING =============== 24792.1 LDB: =============== DONE WITH MIGRATION ================ 24792.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24792.4 LDB: Largest compute 1400 load 0.041998 is 14.0% of average load 0.300912 LDB: Average compute 0.010257 is 3.4% of average load 0.300912 LDB: TIME 24792.4 LOAD: AVG 0.300912 MAX 0.321658 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24792.4 LOAD: AVG 0.300912 MAX 0.321658 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24792.4 LOAD: AVG 0.300912 MAX 0.317357 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24792.5 LDB: =============== DONE WITH MIGRATION ================ 24792.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45389000 644.688 38.7029 130.031 38.7029 139.055 26.3977 130.031 26.3977 697.279 GPRESSURE: 45389000 628.391 -8.03103 76.2987 63.0804 190.558 95.4459 -32.855 -233.332 720.069 PRESSAVG: 45389000 -51.9601 15.0143 2.59551 15.0143 11.3176 25.9586 2.59551 25.9586 0.666892 GPRESSAVG: 45389000 -53.0923 16.565 4.54154 13.0311 10.9938 28.2265 3.94311 26.7683 3.05756 TIMING: 45389000 CPU: 24792.7, 0.00843512/step Wall: 24792.7, 0.00843511/step, 10.804 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45389000 1813.0774 10472.4438 6845.4528 86.6330 -67691.7352 -761.3266 0.0000 0.0000 21923.7926 -27311.6623 309.8640 -49235.4549 -27142.4144 309.4473 493.6740 513.0061 309429.3382 -13.3252 -13.0136 PRESSURE: 45389500 -514.514 322.387 -146.055 322.387 -215.474 -263.388 -146.055 -263.388 -156.504 GPRESSURE: 45389500 -510.878 300.278 -262.546 372.657 -142.845 -117.933 -151.955 -297.072 -137.922 PRESSAVG: 45389500 -44.742 55.1828 -13.016 55.1828 -2.72772 22.2352 -13.016 22.2352 -24.6213 GPRESSAVG: 45389500 -44.6522 53.7786 -13.8364 53.441 0.0620927 22.0262 -14.4072 20.474 -24.5432 TIMING: 45389500 CPU: 24796.9, 0.00844785/step Wall: 24796.9, 0.00844785/step, 10.8191 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45389500 1854.0428 10277.0854 6882.3078 82.6572 -67648.1449 -737.9310 0.0000 0.0000 22169.6744 -27120.3082 313.3393 -49289.9826 -26926.1602 311.3265 -295.4974 -263.8814 308710.4135 -24.0303 -23.0445 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 -553.986 50.3485 -58.6385 50.3485 -677.432 -236.944 -58.6385 -236.944 -367.359 GPRESSURE: 45390000 -545.337 54.6381 -143.854 37.8137 -601.48 -259.518 -64.3743 -269.667 -459.267 PRESSAVG: 45390000 -42.8598 13.2859 -26.5386 13.2859 -31.8438 -27.3389 -26.5386 -27.3389 28.8736 GPRESSAVG: 45390000 -43.1885 12.3375 -25.0503 13.7556 -33.0955 -29.2337 -26.2173 -26.8973 28.8442 TIMING: 45390000 CPU: 24801.1, 0.00843948/step Wall: 24801.1, 0.00843948/step, 10.8072 hours remaining, 3874.980469 MB of memory 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 1854.1035 10441.5411 6893.9051 85.5478 -67674.4504 -751.0819 0.0000 0.0000 21886.8253 -27263.6095 309.3416 -49150.4348 -27090.9217 310.7257 -532.9256 -535.3613 311279.7289 -15.2767 -15.8133 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45390000 LDB: ============= START OF LOAD BALANCING ============== 24805.6 LDB: ============== END OF LOAD BALANCING =============== 24805.6 LDB: =============== DONE WITH MIGRATION ================ 24805.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24806 LDB: Largest compute 3054 load 0.044070 is 14.6% of average load 0.301675 LDB: Average compute 0.010289 is 3.4% of average load 0.301675 LDB: TIME 24806 LOAD: AVG 0.301675 MAX 0.327081 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24806 LOAD: AVG 0.301675 MAX 0.327081 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24806 LOAD: AVG 0.301675 MAX 0.317652 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24806 LDB: =============== DONE WITH MIGRATION ================ 24806 Info: useSync: 1 useProxySync: 0 PRESSURE: 45390500 -334.396 -158.325 363.127 -158.325 180.623 -6.03725 363.127 -6.03725 597.338 GPRESSURE: 45390500 -205.096 41.7609 247.645 -97.0413 219.413 57.8089 495.256 -46.879 454.701 PRESSAVG: 45390500 -34.9064 -37.0676 27.8432 -37.0676 10.0368 30.8528 27.8432 30.8528 -30.7342 GPRESSAVG: 45390500 -31.7196 -35.2158 28.3345 -34.2644 9.22162 30.8105 26.885 29.0325 -29.7954 TIMING: 45390500 CPU: 24805.4, 0.00847872/step Wall: 24805.4, 0.00847872/step, 10.8563 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45390500 1903.8765 10427.7852 6861.1487 81.1992 -67841.7486 -596.8484 0.0000 0.0000 21766.0728 -27398.5144 307.6349 -49164.5872 -27238.2946 310.3013 147.8551 156.3392 310513.0766 -18.5346 -17.4311 PRESSURE: 45391000 -196.112 -231.163 248.473 -231.163 -91.2809 29.9914 248.473 29.9914 -105.558 GPRESSURE: 45391000 -241.007 -40.1903 173.002 -242.52 -7.55896 99.0525 229.956 -27.365 -66.9689 PRESSAVG: 45391000 -59.3662 -41.5332 76.7048 -41.5332 44.0212 -17.1012 76.7048 -17.1012 -32.5494 GPRESSAVG: 45391000 -59.9163 -41.9505 75.1667 -41.8325 44.8909 -17.6359 78.1186 -19.0855 -31.1338 TIMING: 45391000 CPU: 24809.6, 0.0084269/step Wall: 24809.6, 0.0084269/step, 10.7888 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45391000 1826.1541 10371.1300 6875.1946 88.0012 -67618.5231 -650.3111 0.0000 0.0000 22036.1611 -27072.1932 311.4522 -49108.3543 -26908.2912 309.6298 -130.9836 -105.1783 312378.5001 -15.9648 -15.3864 PRESSURE: 45391500 -231.812 -35.5905 241.163 -35.5905 495.498 16.7601 241.163 16.7601 68.4084 GPRESSURE: 45391500 -149.079 217.597 107.091 -248.275 360.148 91.7039 -58.1332 123.235 93.1356 PRESSAVG: 45391500 -85.956 -0.789475 16.0982 -0.789475 26.2361 -5.88962 16.0982 -5.88962 -24.2759 GPRESSAVG: 45391500 -83.1109 -2.95574 15.4294 -2.86544 25.7441 -4.49531 17.4736 -4.119 -24.0563 TIMING: 45391500 CPU: 24813.8, 0.00840622/step Wall: 24813.8, 0.00840622/step, 10.7611 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45391500 1890.2329 10381.2835 6856.7161 86.3182 -67797.7438 -676.1805 0.0000 0.0000 22026.3114 -27233.0622 311.3130 -49259.3736 -27063.7502 310.0189 110.6980 101.4015 309642.6760 -27.9986 -27.1410 LDB: ============= START OF LOAD BALANCING ============== 24819.1 LDB: ============== END OF LOAD BALANCING =============== 24819.1 LDB: =============== DONE WITH MIGRATION ================ 24819.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24819.4 LDB: Largest compute 2942 load 0.043647 is 14.6% of average load 0.299639 LDB: Average compute 0.010254 is 3.4% of average load 0.299639 LDB: TIME 24819.4 LOAD: AVG 0.299639 MAX 0.320708 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24819.4 LOAD: AVG 0.299639 MAX 0.320708 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24819.4 LOAD: AVG 0.299639 MAX 0.315639 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24819.4 LDB: =============== DONE WITH MIGRATION ================ 24819.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45392000 -728.691 -85.105 222.866 -85.105 -129.219 -124.396 222.866 -124.396 -319.771 GPRESSURE: 45392000 -759.805 8.33865 156.584 -107.499 -61.9367 -32.8866 209.126 -348.465 -322.842 PRESSAVG: 45392000 -70.7237 3.13991 47.9168 3.13991 108.518 -77.9523 47.9168 -77.9523 17.3009 GPRESSAVG: 45392000 -70.5584 3.10637 48.0106 5.15106 107.69 -79.1877 47.5792 -79.4689 18.0171 TIMING: 45392000 CPU: 24818, 0.00842362/step Wall: 24818, 0.00842362/step, 10.7822 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45392000 1857.8463 10388.3934 6871.3878 88.1948 -67632.2491 -848.0040 0.0000 0.0000 21973.8608 -27300.5701 310.5717 -49274.4309 -27129.3730 309.9401 -392.5601 -381.5277 311161.8075 18.3649 18.3830 PRESSURE: 45392500 -106.781 -283.388 12.5623 -283.388 -56.9968 340.772 12.5623 340.772 -454.267 GPRESSURE: 45392500 -6.11395 -190.677 8.04529 -382.475 -66.4485 396.871 -135.848 184.204 -386.131 PRESSAVG: 45392500 -14.7005 -11.2877 -23.4954 -11.2877 -9.8228 -9.43741 -23.4954 -9.43741 -4.87732 GPRESSAVG: 45392500 -16.1775 -11.6016 -25.2533 -11.7407 -9.79336 -8.73672 -20.0947 -10.0011 -4.39419 TIMING: 45392500 CPU: 24822.2, 0.00842641/step Wall: 24822.2, 0.00842641/step, 10.7846 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45392500 1856.0164 10296.2066 6861.9773 77.8460 -67735.8789 -696.0117 0.0000 0.0000 21769.0540 -27570.7902 307.6770 -49339.8442 -27400.9128 309.1352 -206.0150 -152.8980 310760.2456 -9.8002 -10.1217 PRESSURE: 45393000 -229.697 -263.213 -95.6368 -263.213 -473.092 124.507 -95.6368 124.507 -417.931 GPRESSURE: 45393000 -77.4713 -253.091 -9.63423 -191.348 -512.92 37.3329 105.474 62.4028 -385.546 PRESSAVG: 45393000 -6.34874 -37.3567 -20.3844 -37.3567 -1.15543 10.1927 -20.3844 10.1927 -14.5973 GPRESSAVG: 45393000 -7.3538 -39.6321 -22.2517 -36.9749 -1.31692 6.66636 -22.1554 12.316 -15.663 TIMING: 45393000 CPU: 24826.4, 0.00848334/step Wall: 24826.4, 0.00848334/step, 10.8563 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45393000 1919.6342 10347.3111 6898.7652 72.8504 -67965.3296 -714.3044 0.0000 0.0000 21847.6752 -27593.3979 308.7882 -49441.0732 -27422.8406 308.8787 -373.5734 -325.3125 310083.2593 -7.3671 -8.1112 PRESSURE: 45393500 -508.138 255.683 -552.377 255.683 64.7587 286.212 -552.377 286.212 -198.793 GPRESSURE: 45393500 -554.184 360.121 -551.023 227.176 132.367 243.691 -347.276 202.914 -230.113 PRESSAVG: 45393500 51.9897 -37.2646 13.6089 -37.2646 -0.543412 5.74843 13.6089 5.74843 -20.0464 GPRESSAVG: 45393500 53.3907 -34.6455 14.358 -38.325 -0.79127 7.31508 12.8334 7.02333 -21.0051 TIMING: 45393500 CPU: 24830.7, 0.00846649/step Wall: 24830.7, 0.00846649/step, 10.8336 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45393500 1850.9528 10352.3200 6805.7520 72.5630 -67886.7246 -645.1644 0.0000 0.0000 21822.3907 -27627.9105 308.4309 -49450.3012 -27446.4612 308.8685 -214.0577 -217.3101 311289.5393 10.4667 10.5315 LDB: ============= START OF LOAD BALANCING ============== 24832.6 LDB: ============== END OF LOAD BALANCING =============== 24832.6 LDB: =============== DONE WITH MIGRATION ================ 24832.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24833 LDB: Largest compute 140 load 0.047237 is 15.8% of average load 0.299029 LDB: Average compute 0.010216 is 3.4% of average load 0.299029 LDB: TIME 24833 LOAD: AVG 0.299029 MAX 0.320464 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24833 LOAD: AVG 0.299029 MAX 0.320464 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24833 LOAD: AVG 0.299029 MAX 0.315407 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24833 LDB: =============== DONE WITH MIGRATION ================ 24833 Info: useSync: 1 useProxySync: 0 PRESSURE: 45394000 63.7421 -119.696 242.902 -119.696 48.1629 -194.387 242.902 -194.387 10.3166 GPRESSURE: 45394000 121.938 -249.623 97.1018 118.648 -92.7535 -199.584 307.279 -6.12046 162.915 PRESSAVG: 45394000 -60.8728 -31.5066 11.3195 -31.5066 55.0123 -47.3794 11.3195 -47.3794 -7.26348 GPRESSAVG: 45394000 -60.7832 -31.9943 10.0369 -31.1103 57.482 -47.7027 11.8989 -47.6838 -8.19431 TIMING: 45394000 CPU: 24834.9, 0.0085333/step Wall: 24834.9, 0.0085333/step, 10.9179 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45394000 1853.1251 10440.5811 6850.8725 87.3585 -67898.3469 -596.9544 0.0000 0.0000 21852.1459 -27411.2181 308.8514 -49263.3640 -27249.0675 309.2054 40.7405 64.0331 310630.2782 -4.3747 -3.8318 PRESSURE: 45394500 660.603 378.078 -253.476 378.078 859.461 -249.441 -253.476 -249.441 250.71 GPRESSURE: 45394500 741.835 350.748 -359.328 285.918 836.323 -106.695 170.153 -178.313 275.586 PRESSAVG: 45394500 -14.5211 -52.0794 -8.35186 -52.0794 30.9003 -0.846737 -8.35186 -0.846737 -31.4762 GPRESSAVG: 45394500 -14.5796 -50.7174 -6.62981 -50.6634 30.7592 -0.64656 -9.00994 0.0618351 -32.4536 TIMING: 45394500 CPU: 24839.2, 0.00845957/step Wall: 24839.2, 0.00845957/step, 10.8224 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45394500 1876.6210 10192.9665 6843.4544 85.8013 -68086.4852 -494.3101 0.0000 0.0000 21840.4374 -27741.5147 308.6859 -49581.9521 -27573.6844 309.3443 590.2582 617.9147 309159.2618 -5.0323 -5.4247 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 384.675 -459.754 130.491 -459.754 -138.965 -24.2963 130.491 -24.2963 -10.5271 GPRESSURE: 45395000 263.083 -500.511 -52.3505 -507.102 -46.4198 -58.7185 -115.039 -66.9941 133.727 PRESSAVG: 45395000 -20.9294 -50.435 -45.949 -50.435 60.6349 -17.0038 -45.949 -17.0038 0.728745 GPRESSAVG: 45395000 -20.4208 -49.2047 -46.432 -49.4388 58.9253 -16.1207 -46.8497 -16.5817 1.53627 TIMING: 45395000 CPU: 24843.5, 0.00861483/step Wall: 24843.5, 0.00861483/step, 11.0198 hours remaining, 3874.980469 MB of memory 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 1896.8055 10233.2829 6869.3976 88.3324 -68030.2505 -500.0633 0.0000 0.0000 21753.7081 -27688.7873 307.4601 -49442.4954 -27525.9296 308.3404 78.3945 116.7968 310530.8881 13.4781 13.3469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45395000 LDB: ============= START OF LOAD BALANCING ============== 24846.3 LDB: ============== END OF LOAD BALANCING =============== 24846.3 LDB: =============== DONE WITH MIGRATION ================ 24846.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24846.6 LDB: Largest compute 140 load 0.044231 is 14.7% of average load 0.300748 LDB: Average compute 0.010262 is 3.4% of average load 0.300748 LDB: TIME 24846.7 LOAD: AVG 0.300748 MAX 0.327985 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24846.7 LOAD: AVG 0.300748 MAX 0.327985 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24846.7 LOAD: AVG 0.300748 MAX 0.317099 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24846.7 LDB: =============== DONE WITH MIGRATION ================ 24846.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45395500 382.669 -202.265 149.264 -202.265 212.235 32.7907 149.264 32.7907 -356.224 GPRESSURE: 45395500 228.874 -127.276 237.165 -209.744 199.505 78.5636 54.4664 54.34 -262.887 PRESSAVG: 45395500 29.4735 -37.0999 -47.6093 -37.0999 18.3683 -78.6541 -47.6093 -78.6541 12.4197 GPRESSAVG: 45395500 28.3345 -36.3462 -47.1292 -38.6654 21.57 -79.9938 -46.15 -77.5953 11.5886 TIMING: 45395500 CPU: 24847.7, 0.00852702/step Wall: 24847.7, 0.00852702/step, 10.9063 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45395500 1892.2629 10393.4129 6899.6817 95.0126 -68285.7030 -393.5205 0.0000 0.0000 21800.7435 -27598.1101 308.1249 -49398.8535 -27433.1254 308.5267 79.5600 55.1639 311388.0524 20.0871 20.4977 PRESSURE: 45396000 -298.639 537.705 33.0988 537.705 -536.948 90.5231 33.0988 90.5231 72.9571 GPRESSURE: 45396000 -305.244 544.461 -131.567 391.932 -385.385 183.683 98.0439 -83.5415 -25.4296 PRESSAVG: 45396000 45.9916 -55.1568 11.9873 -55.1568 -28.6668 33.8201 11.9873 33.8201 12.0063 GPRESSAVG: 45396000 44.0317 -56.4751 14.5577 -55.8551 -27.7641 33.9363 10.7859 33.7036 11.9075 TIMING: 45396000 CPU: 24852, 0.00846812/step Wall: 24852, 0.00846812/step, 10.8298 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45396000 1925.8815 10366.3789 6838.5625 86.9543 -67751.7034 -713.1192 0.0000 0.0000 21999.8733 -27247.1722 310.9393 -49247.0455 -27071.0482 310.2582 -254.2102 -238.6864 311473.7481 9.7770 9.3917 PRESSURE: 45396500 797.717 -348.423 -180.53 -348.423 660.035 205.899 -180.53 205.899 523.543 GPRESSURE: 45396500 791.858 -159.738 -162.257 -336.526 639.456 219.554 -156.426 129.84 620.058 PRESSAVG: 45396500 15.551 -18.4497 -40.7717 -18.4497 12.6816 66.1046 -40.7717 66.1046 -29.399 GPRESSAVG: 45396500 15.4952 -17.254 -39.3311 -18.5703 14.5889 63.8181 -41.3544 65.1999 -26.9401 TIMING: 45396500 CPU: 24856.2, 0.00842101/step Wall: 24856.2, 0.00842101/step, 10.7684 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45396500 1835.1978 10222.7900 6808.2020 72.3175 -67833.6506 -327.1448 0.0000 0.0000 22042.0954 -27180.1926 311.5361 -49222.2881 -27002.9693 310.6141 660.4317 683.7911 311755.5070 -0.3888 1.0480 LDB: ============= START OF LOAD BALANCING ============== 24859.8 LDB: ============== END OF LOAD BALANCING =============== 24859.8 LDB: =============== DONE WITH MIGRATION ================ 24859.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24860.2 LDB: Largest compute 87 load 0.044091 is 14.7% of average load 0.300031 LDB: Average compute 0.010207 is 3.4% of average load 0.300031 LDB: TIME 24860.2 LOAD: AVG 0.300031 MAX 0.324507 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24860.2 LOAD: AVG 0.300031 MAX 0.324507 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24860.2 LOAD: AVG 0.300031 MAX 0.316448 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24860.2 LDB: =============== DONE WITH MIGRATION ================ 24860.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45397000 -130.948 146.411 40.3701 146.411 -579.833 65.0435 40.3701 65.0435 -439.131 GPRESSURE: 45397000 -230.931 48.87 25.2059 68.7469 -516.99 147.62 161.105 -140.608 -255.514 PRESSAVG: 45397000 15.6974 26.1323 -95.521 26.1323 -21.9474 -12.4561 -95.521 -12.4561 16.0601 GPRESSAVG: 45397000 16.0243 22.7063 -96.9521 24.785 -24.8496 -12.5574 -92.4087 -12.7383 15.4535 TIMING: 45397000 CPU: 24860.4, 0.00844262/step Wall: 24860.4, 0.00844262/step, 10.7948 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45397000 1846.1911 10292.5822 6860.4134 79.2854 -67555.2867 -727.3010 0.0000 0.0000 21869.5447 -27334.5709 309.0973 -49204.1157 -27171.5711 310.1561 -383.3040 -334.4785 311809.4396 3.2700 2.2094 PRESSURE: 45397500 478.993 -338.697 29.8497 -338.697 -292.65 -81.2897 29.8497 -81.2897 -642.101 GPRESSURE: 45397500 501.483 -491.654 263.671 -383.424 -331.403 -116.273 -196.92 -42.692 -485.742 PRESSAVG: 45397500 19.3424 -39.3849 -49.5242 -39.3849 -69.0846 -68.3975 -49.5242 -68.3975 -6.25276 GPRESSAVG: 45397500 19.7919 -39.2431 -49.6727 -38.1638 -68.323 -68.5006 -48.3973 -69.1819 -6.14743 TIMING: 45397500 CPU: 24864.6, 0.00842204/step Wall: 24864.6, 0.00842204/step, 10.7673 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45397500 1861.9068 10310.6468 6893.7534 86.6285 -68112.0415 -485.0213 0.0000 0.0000 21905.3647 -27538.7627 309.6036 -49444.1274 -27362.5713 310.4676 -151.9193 -105.2207 310184.2823 -18.6650 -18.2262 PRESSURE: 45398000 -20.5025 -411.081 161.297 -411.081 499.675 88.3331 161.297 88.3331 3.29411 GPRESSURE: 45398000 162.555 -148.434 54.2186 -216.917 437.481 166.061 233.046 -28.3096 3.15312 PRESSAVG: 45398000 -23.1951 9.72868 8.51925 9.72868 -21.4026 94.3205 8.51925 94.3205 -2.09545 GPRESSAVG: 45398000 -22.3927 10.6865 7.13194 9.45052 -21.6422 94.3209 7.31171 94.8401 -2.07091 TIMING: 45398000 CPU: 24868.8, 0.00842077/step Wall: 24868.8, 0.00842077/step, 10.7646 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45398000 1815.4397 10401.4033 6856.0872 84.0522 -68013.1651 -568.6314 0.0000 0.0000 22002.4720 -27422.3420 310.9761 -49424.8140 -27241.9377 309.5592 160.8223 201.0630 311230.7939 -15.5644 -15.3686 LDB: ============= START OF LOAD BALANCING ============== 24873.3 LDB: ============== END OF LOAD BALANCING =============== 24873.3 LDB: =============== DONE WITH MIGRATION ================ 24873.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24873.6 LDB: Largest compute 2942 load 0.043418 is 14.5% of average load 0.299854 LDB: Average compute 0.010214 is 3.4% of average load 0.299854 LDB: TIME 24873.7 LOAD: AVG 0.299854 MAX 0.320099 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24873.7 LOAD: AVG 0.299854 MAX 0.320099 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24873.7 LOAD: AVG 0.299854 MAX 0.315994 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24873.7 LDB: =============== DONE WITH MIGRATION ================ 24873.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45398500 887.509 -272.227 5.21585 -272.227 -312.93 60.4869 5.21585 60.4869 8.24125 GPRESSURE: 45398500 880.375 -441.212 -79.4949 -232.243 -110.519 -2.10469 35.9156 173.637 -100.405 PRESSAVG: 45398500 56.0913 -5.12897 26.1597 -5.12897 -13.0954 22.002 26.1597 22.002 10.2126 GPRESSAVG: 45398500 55.429 -5.09167 25.0605 -5.46062 -12.4186 24.1062 25.2336 21.8366 10.689 TIMING: 45398500 CPU: 24873, 0.00842736/step Wall: 24873, 0.00842736/step, 10.7718 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45398500 1875.5832 10294.4170 6901.0990 79.2363 -67967.5078 -510.3253 0.0000 0.0000 21967.5040 -27359.9936 310.4818 -49327.4976 -27182.7234 309.9592 194.2735 223.1504 311438.8133 17.7362 17.8998 PRESSURE: 45399000 33.336 -84.7273 -118.466 -84.7273 -110.45 114.483 -118.466 114.483 490.69 GPRESSURE: 45399000 26.1206 -201.581 -194.16 -68.9081 -111.727 -19.9209 -121.221 30.7072 594.695 PRESSAVG: 45399000 39.0645 -6.91404 -74.2506 -6.91404 -20.7215 -3.3611 -74.2506 -3.3611 -27.2586 GPRESSAVG: 45399000 38.6 -7.45208 -72.1704 -6.33735 -22.6356 -5.00438 -73.5469 -3.89745 -29.249 TIMING: 45399000 CPU: 24877.2, 0.00839104/step Wall: 24877.2, 0.00839104/step, 10.7242 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45399000 1856.8411 10455.2440 6905.7635 80.1922 -67934.3990 -502.3002 0.0000 0.0000 21880.6417 -27258.0167 309.2542 -49138.6584 -27091.8148 310.6074 137.8585 169.6964 310196.9891 -2.9718 -4.4282 PRESSURE: 45399500 -27.9621 17.2871 -764.193 17.2871 326.261 -152.771 -764.193 -152.771 170.659 GPRESSURE: 45399500 82.1279 111.791 -791.929 70.1314 239.727 -126.141 -474.022 -102.394 260.787 PRESSAVG: 45399500 50.0666 -43.3343 -32.9646 -43.3343 -19.5222 -0.320542 -32.9646 -0.320542 5.82079 GPRESSAVG: 45399500 50.7622 -39.8067 -34.8692 -45.7802 -18.8108 1.40217 -30.4859 1.16651 5.94075 TIMING: 45399500 CPU: 24881.5, 0.00844375/step Wall: 24881.5, 0.00844375/step, 10.7904 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45399500 1812.1663 10267.1119 6861.4984 80.5565 -67593.1429 -738.1624 0.0000 0.0000 21765.7422 -27544.2302 307.6302 -49309.9723 -27362.5579 310.1626 156.3192 194.2139 311266.8293 12.1217 12.6307 LDB: ============= START OF LOAD BALANCING ============== 24886.8 LDB: ============== END OF LOAD BALANCING =============== 24886.8 LDB: =============== DONE WITH MIGRATION ================ 24886.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24887.1 LDB: Largest compute 2942 load 0.044933 is 14.9% of average load 0.300994 LDB: Average compute 0.010273 is 3.4% of average load 0.300994 LDB: TIME 24887.1 LOAD: AVG 0.300994 MAX 0.327249 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24887.1 LOAD: AVG 0.300994 MAX 0.327249 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24887.1 LOAD: AVG 0.300994 MAX 0.317445 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24887.1 LDB: =============== DONE WITH MIGRATION ================ 24887.1 Info: useSync: 1 useProxySync: 0 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 -293.571 -148.777 -156.009 -148.777 -572.937 -202.897 -156.009 -202.897 807.839 GPRESSURE: 45400000 -264.355 -237.172 -158.432 -126.008 -389.692 -105.099 -172.651 -386.377 648.779 PRESSAVG: 45400000 -15.8613 -51.4785 -38.6897 -51.4785 -10.0111 -65.4686 -38.6897 -65.4686 18.4253 GPRESSAVG: 45400000 -17.2764 -52.1059 -37.3567 -49.9608 -9.38857 -64.4105 -39.7801 -67.5329 19.7432 TIMING: 45400000 CPU: 24885.7, 0.00850037/step Wall: 24885.7, 0.00850037/step, 10.8616 hours remaining, 3874.980469 MB of memory 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 1885.7189 10218.7994 6788.0911 77.4970 -67699.8520 -718.2705 0.0000 0.0000 22035.2940 -27412.7222 311.4400 -49448.0161 -27230.4774 309.3195 -19.5562 -1.7561 310254.2361 -2.4824 -2.3073 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45400000 PRESSURE: 45400500 191.617 245.688 49.53 245.688 -100.965 -145.805 49.53 -145.805 46.9418 GPRESSURE: 45400500 103.812 67.7883 91.1017 184.471 20.5134 -175.233 111.832 -91.7636 80.7252 PRESSAVG: 45400500 7.08632 -36.2315 -52.0343 -36.2315 33.8882 46.1571 -52.0343 46.1571 9.92345 GPRESSAVG: 45400500 7.48451 -37.0847 -51.9402 -34.8794 34.1868 44.5958 -49.1443 47.8024 11.0132 TIMING: 45400500 CPU: 24889.9, 0.00845679/step Wall: 24889.9, 0.00845679/step, 10.8047 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45400500 1881.9354 10420.0874 6919.8679 81.6697 -67984.8578 -513.4969 0.0000 0.0000 22218.4949 -26976.2994 314.0293 -49194.7943 -26800.8731 310.7180 45.8643 68.3503 309733.7389 16.9660 17.5615 PRESSURE: 45401000 7.72518 42.379 651.321 42.379 20.4849 -61.1981 651.321 -61.1981 -775.291 GPRESSURE: 45401000 -54.8696 -1.38113 503.464 102.681 158.349 -117.619 412.088 -72.9832 -832.634 PRESSAVG: 45401000 -3.69148 38.6605 39.6331 38.6605 -1.25237 -12.5654 39.6331 -12.5654 1.60187 GPRESSAVG: 45401000 -2.81125 37.8933 39.2637 38.6049 -0.62036 -12.1057 38.1567 -11.8107 0.302025 TIMING: 45401000 CPU: 24894.2, 0.00849723/step Wall: 24894.2, 0.00849723/step, 10.8552 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45401000 1862.1322 10381.8191 6883.2182 93.1180 -67478.7573 -739.2183 0.0000 0.0000 21916.1274 -27081.5605 309.7557 -48997.6880 -26911.4494 310.7024 -249.0271 -243.0515 311360.1802 -1.1140 -1.0432 PRESSURE: 45401500 -577.428 267.117 -249.346 267.117 -9.3476 -75.5257 -249.346 -75.5257 46.173 GPRESSURE: 45401500 -489.157 125.204 -24.4296 233.283 -20.6699 -89.4216 -289.295 -334.677 46.0114 PRESSAVG: 45401500 57.8718 56.1321 3.52126 56.1321 3.92895 -17.6995 3.52126 -17.6995 16.3 GPRESSAVG: 45401500 57.8295 56.0502 5.35756 56.0989 4.67426 -18.4239 3.75803 -17.8205 16.8903 TIMING: 45401500 CPU: 24898.4, 0.00839681/step Wall: 24898.4, 0.00839681/step, 10.7258 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45401500 1829.8737 10409.1316 6884.6877 86.9826 -67911.0158 -626.1449 0.0000 0.0000 21946.7538 -27379.7313 310.1886 -49326.4851 -27214.0470 310.6032 -180.2008 -154.6052 311202.6474 26.0336 26.4647 LDB: ============= START OF LOAD BALANCING ============== 24900.4 LDB: ============== END OF LOAD BALANCING =============== 24900.4 LDB: =============== DONE WITH MIGRATION ================ 24900.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24900.7 LDB: Largest compute 2942 load 0.042836 is 14.2% of average load 0.300877 LDB: Average compute 0.010258 is 3.4% of average load 0.300877 LDB: TIME 24900.7 LOAD: AVG 0.300877 MAX 0.321938 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24900.7 LOAD: AVG 0.300877 MAX 0.321938 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24900.7 LOAD: AVG 0.300877 MAX 0.317312 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24900.7 LDB: =============== DONE WITH MIGRATION ================ 24900.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45402000 715.827 -386.039 -393.574 -386.039 183.699 516.785 -393.574 516.785 232.846 GPRESSURE: 45402000 791.396 -251.357 -94.5962 -482.21 215.958 439.254 -434.498 450.563 178.174 PRESSAVG: 45402000 10.9931 65.7296 -36.7446 65.7296 -92.913 11.6228 -36.7446 11.6228 -9.52356 GPRESSAVG: 45402000 10.2519 66.1316 -38.4696 66.0462 -92.1462 12.225 -35.8311 13.2378 -9.23098 TIMING: 45402000 CPU: 24902.6, 0.0084052/step Wall: 24902.6, 0.0084052/step, 10.7353 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45402000 1858.3735 10382.9763 6903.2729 74.6395 -67642.7941 -668.1443 0.0000 0.0000 21807.1678 -27284.5084 308.2157 -49091.6762 -27108.4510 310.3410 377.4573 395.1760 308626.1185 -30.4811 -30.3751 PRESSURE: 45402500 1056.47 -156.624 -331.041 -156.624 585.122 29.8289 -331.041 29.8289 105.964 GPRESSURE: 45402500 926.004 -239.053 -338.686 -329.12 586.154 -60.0971 -389.159 379.875 232.192 PRESSAVG: 45402500 -9.70877 -17.8975 43.37 -17.8975 38.7459 -21.3858 43.37 -21.3858 11.2649 GPRESSAVG: 45402500 -10.1778 -19.7116 42.9263 -17.0741 36.6193 -21.7797 42.7685 -20.3316 9.73141 TIMING: 45402500 CPU: 24906.8, 0.00845531/step Wall: 24906.8, 0.0084553/step, 10.7981 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45402500 1829.6692 10219.4438 6867.6398 76.2057 -67945.8274 -483.3288 0.0000 0.0000 22025.7202 -27410.4775 311.3047 -49436.1978 -27234.9224 310.4713 582.5182 581.4498 310064.5442 13.4340 12.0576 PRESSURE: 45403000 562.749 473.327 256.914 473.327 -429.111 237.044 256.914 237.044 481.209 GPRESSURE: 45403000 625.6 281.031 334.907 486.808 -437.711 164.469 182.339 162.762 488.84 PRESSAVG: 45403000 42.8786 -2.63096 -40.9555 -2.63096 -7.97746 -11.1782 -40.9555 -11.1782 19.1597 GPRESSAVG: 45403000 44.5475 1.35592 -40.726 -2.6545 -8.46885 -8.98997 -42.0916 -11.6908 19.8173 TIMING: 45403000 CPU: 24911, 0.00843965/step Wall: 24911, 0.00843966/step, 10.777 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45403000 1834.8629 10292.7435 6893.0523 79.1672 -68141.5088 -370.9942 0.0000 0.0000 21996.9545 -27415.7225 310.8981 -49412.6770 -27241.6727 309.6739 204.9488 225.5766 310382.9076 18.0203 18.6320 LDB: ============= START OF LOAD BALANCING ============== 24913.8 LDB: ============== END OF LOAD BALANCING =============== 24913.8 LDB: =============== DONE WITH MIGRATION ================ 24913.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24914.2 LDB: Largest compute 3192 load 0.044226 is 14.8% of average load 0.299391 LDB: Average compute 0.010229 is 3.4% of average load 0.299391 LDB: TIME 24914.2 LOAD: AVG 0.299391 MAX 0.320178 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24914.2 LOAD: AVG 0.299391 MAX 0.320178 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24914.2 LOAD: AVG 0.299391 MAX 0.31531 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24914.2 LDB: =============== DONE WITH MIGRATION ================ 24914.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45403500 401.47 396.954 -2.57026 396.954 -701.721 -160.459 -2.57026 -160.459 16.4011 GPRESSURE: 45403500 28.397 389.738 -54.4762 120.593 -535.708 -236.949 -52.5928 -16.2075 249.354 PRESSAVG: 45403500 12.5927 31.692 -15.6158 31.692 -5.07031 10.745 -15.6158 10.745 2.21258 GPRESSAVG: 45403500 11.6527 30.338 -15.9823 33.1783 -6.46629 9.6044 -15.6888 12.8186 3.08883 TIMING: 45403500 CPU: 24915.3, 0.00844734/step Wall: 24915.3, 0.00844733/step, 10.7856 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45403500 1869.4164 10470.0566 6867.9413 79.8120 -67835.7209 -581.6965 0.0000 0.0000 21961.3800 -27168.8112 310.3953 -49130.1911 -26999.6433 311.3492 -94.6164 -85.9856 310532.3037 3.2450 2.7584 PRESSURE: 45404000 151.562 -232.739 333.379 -232.739 -32.8132 -434.421 333.379 -434.421 32.3454 GPRESSURE: 45404000 195.287 -113.663 258.172 -118.103 -12.287 -433.863 377.555 -381.869 22.2484 PRESSAVG: 45404000 45.8254 -8.2944 42.0039 -8.2944 -17.1945 -80.3882 42.0039 -80.3882 -21.7583 GPRESSAVG: 45404000 44.8996 -10.8166 40.2292 -9.41418 -16.9396 -80.2018 42.4322 -82.4044 -22.0163 TIMING: 45404000 CPU: 24919.5, 0.0084166/step Wall: 24919.5, 0.0084166/step, 10.7452 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45404000 1889.4205 10389.5701 6923.0892 85.3958 -67750.0871 -589.2191 0.0000 0.0000 21938.2433 -27113.5872 310.0683 -49051.8306 -26945.9524 312.5404 50.3646 68.4160 310817.9782 2.2908 1.9812 PRESSURE: 45404500 -53.3459 251.865 160.12 251.865 357.886 -70.8073 160.12 -70.8073 -396.904 GPRESSURE: 45404500 -117.155 185.612 59.8093 145.481 307.469 116.481 193.999 11.6936 -213.506 PRESSAVG: 45404500 -0.058446 29.4625 -52.1813 29.4625 28.7245 -33.6526 -52.1813 -33.6526 -30.3455 GPRESSAVG: 45404500 -2.08166 30.3196 -54.2612 30.9223 30.0277 -35.1008 -52.8287 -30.623 -30.2563 TIMING: 45404500 CPU: 24923.7, 0.00842344/step Wall: 24923.7, 0.00842344/step, 10.7528 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45404500 1878.9938 10407.7551 6838.6108 73.6996 -67542.2573 -719.3338 0.0000 0.0000 21809.0639 -27253.4678 308.2425 -49062.5317 -27089.7926 311.1428 -30.7881 -7.7305 311775.3578 -0.5598 -0.7701 LDB: ============= START OF LOAD BALANCING ============== 24927.3 LDB: ============== END OF LOAD BALANCING =============== 24927.3 LDB: =============== DONE WITH MIGRATION ================ 24927.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24927.7 LDB: Largest compute 2942 load 0.043507 is 14.5% of average load 0.300121 LDB: Average compute 0.010232 is 3.4% of average load 0.300121 LDB: TIME 24927.7 LOAD: AVG 0.300121 MAX 0.320137 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24927.7 LOAD: AVG 0.300121 MAX 0.320137 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24927.7 LOAD: AVG 0.300121 MAX 0.316434 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24927.7 LDB: =============== DONE WITH MIGRATION ================ 24927.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45405000 -54.1745 -227.113 264.382 -227.113 -367.74 246.859 264.382 246.859 -29.2718 GPRESSURE: 45405000 -88.8163 -121.593 -2.17181 -224.715 -325.751 220.87 153.195 265.78 33.4483 PRESSAVG: 45405000 42.0587 79.2072 -22.5621 79.2072 55.0093 16.9184 -22.5621 16.9184 9.63902 GPRESSAVG: 45405000 44.1252 78.7425 -22.6464 80.9322 53.8431 17.3371 -21.2716 15.9201 10.6685 TIMING: 45405000 CPU: 24927.9, 0.00844925/step Wall: 24927.9, 0.00844925/step, 10.7845 hours remaining, 3874.980469 MB of memory 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 1894.3869 10306.5056 6882.1402 71.0441 -67754.1302 -689.3681 0.0000 0.0000 21779.1933 -27510.2282 307.8203 -49289.4216 -27336.4386 309.8224 -150.3953 -127.0397 310807.4864 35.5690 36.2123 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45405000 WRITING COORDINATES TO DCD FILE AT STEP 45405000 WRITING COORDINATES TO RESTART FILE AT STEP 45405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45405500 7.14866 -76.2672 255.44 -76.2672 -279.736 -350.933 255.44 -350.933 -380.331 GPRESSURE: 45405500 128.965 11.791 105.134 -106.559 -412.712 -81.8235 50.4809 -165.424 -337.083 PRESSAVG: 45405500 -8.97949 12.0433 -28.4465 12.0433 -25.9306 -40.3456 -28.4465 -40.3456 0.975823 GPRESSAVG: 45405500 -7.73396 10.0867 -27.979 11.6297 -25.3241 -38.8202 -28.5719 -40.1063 -0.87014 TIMING: 45405500 CPU: 24932.2, 0.00854283/step Wall: 24932.2, 0.00854283/step, 10.9028 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45405500 1869.0271 10419.9776 6850.8052 89.6041 -67686.8675 -706.4179 0.0000 0.0000 21875.0393 -27288.8321 309.1750 -49163.8714 -27126.6618 309.5934 -217.6395 -206.9432 311070.0363 -11.3114 -11.3094 PRESSURE: 45406000 394.331 369.156 -217.485 369.156 664.514 88.3142 -217.485 88.3142 -486.493 GPRESSURE: 45406000 506.676 321.913 -86.5084 195.027 610.128 241.287 -188.777 70.7809 -466.641 PRESSAVG: 45406000 87.9326 -47.3444 -2.51587 -47.3444 -84.9382 -41.0617 -2.51587 -41.0617 18.0831 GPRESSAVG: 45406000 87.2021 -46.0126 -2.51643 -46.4144 -81.3277 -41.9795 -0.19219 -40.5477 17.6139 TIMING: 45406000 CPU: 24936.4, 0.00845082/step Wall: 24936.4, 0.00845083/step, 10.7842 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45406000 1907.0858 10347.7739 6852.6392 87.3415 -67721.6190 -598.9912 0.0000 0.0000 21968.0493 -27157.7205 310.4896 -49125.7697 -26990.9758 310.2374 190.7841 216.7213 311735.6880 7.0259 7.8294 LDB: ============= START OF LOAD BALANCING ============== 24940.9 LDB: ============== END OF LOAD BALANCING =============== 24940.9 LDB: =============== DONE WITH MIGRATION ================ 24940.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24941.2 LDB: Largest compute 2942 load 0.040816 is 13.6% of average load 0.300051 LDB: Average compute 0.010231 is 3.4% of average load 0.300051 LDB: TIME 24941.2 LOAD: AVG 0.300051 MAX 0.324544 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24941.2 LOAD: AVG 0.300051 MAX 0.324544 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24941.2 LOAD: AVG 0.300051 MAX 0.316132 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24941.2 LDB: =============== DONE WITH MIGRATION ================ 24941.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45406500 -109.475 4.35012 172.449 4.35012 -151.023 9.19882 172.449 9.19882 11.3157 GPRESSURE: 45406500 69.0619 54.0013 105.791 -92.8789 -105.665 -141.485 161.306 65.9064 -121.471 PRESSAVG: 45406500 43.6913 -21.1802 -16.4527 -21.1802 -0.781189 -14.1786 -16.4527 -14.1786 -14.1588 GPRESSAVG: 45406500 44.7863 -19.8323 -14.8718 -20.0272 -1.13344 -13.7748 -18.0463 -14.6021 -16.0647 TIMING: 45406500 CPU: 24940.6, 0.00845702/step Wall: 24940.6, 0.00845702/step, 10.7909 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45406500 1922.4903 10167.0512 6860.1727 86.5950 -67834.4177 -487.6426 0.0000 0.0000 22050.8213 -27234.9299 311.6594 -49285.7512 -27065.6805 311.1234 -83.0610 -52.6912 311133.5822 9.5838 9.1961 PRESSURE: 45407000 339.267 -9.22267 -27.09 -9.22267 -188.054 -63.2623 -27.09 -63.2623 -69.8567 GPRESSURE: 45407000 310.131 190.956 11.1093 -58.5926 -80.9686 39.1906 219.241 -56.2568 -139.493 PRESSAVG: 45407000 35.206 -54.8706 35.2026 -54.8706 -22.6629 1.32115 35.2026 1.32115 13.6271 GPRESSAVG: 45407000 32.1079 -55.266 36.5471 -55.1935 -24.3498 1.19911 35.1155 0.532594 15.9359 TIMING: 45407000 CPU: 24944.8, 0.00843658/step Wall: 24944.8, 0.00843658/step, 10.7637 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45407000 1839.9733 10452.5083 6914.6950 88.7105 -68044.8677 -476.1586 0.0000 0.0000 21871.3664 -27353.7729 309.1231 -49225.1393 -27186.1120 310.2317 27.1188 29.8898 312257.7799 8.7234 7.8980 PRESSURE: 45407500 259.997 209.852 99.301 209.852 151.17 -38.0937 99.301 -38.0937 92.5463 GPRESSURE: 45407500 306.969 245.272 61.1998 181.845 195.916 -223.097 320.314 46.5614 23.3344 PRESSAVG: 45407500 -14.6541 51.7171 45.2 51.7171 24.9482 -30.9036 45.2 -30.9036 26.1186 GPRESSAVG: 45407500 -14.0425 51.2012 44.4273 52.2638 25.4979 -31.6879 45.8591 -30.9051 23.7426 TIMING: 45407500 CPU: 24949, 0.00839832/step Wall: 24949, 0.00839832/step, 10.7137 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45407500 1856.4965 10318.7612 6837.7833 81.6435 -67899.4116 -435.8739 0.0000 0.0000 21965.1172 -27275.4837 310.4481 -49240.6010 -27110.8717 310.5495 167.9044 175.4062 312084.1031 12.1376 11.7327 LDB: ============= START OF LOAD BALANCING ============== 24954.4 LDB: ============== END OF LOAD BALANCING =============== 24954.4 LDB: =============== DONE WITH MIGRATION ================ 24954.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24954.7 LDB: Largest compute 140 load 0.040900 is 13.6% of average load 0.300735 LDB: Average compute 0.010258 is 3.4% of average load 0.300735 LDB: TIME 24954.7 LOAD: AVG 0.300735 MAX 0.326665 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24954.7 LOAD: AVG 0.300735 MAX 0.326665 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24954.7 LOAD: AVG 0.300735 MAX 0.317245 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24954.7 LDB: =============== DONE WITH MIGRATION ================ 24954.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45408000 49.9554 -65.4004 135.079 -65.4004 178.839 215.85 135.079 215.85 -259.667 GPRESSURE: 45408000 105.877 -147.401 84.8926 -106.739 245.082 203.809 -143.151 125.182 -319.181 PRESSAVG: 45408000 -39.7303 22.7439 57.2669 22.7439 35.7947 -4.33687 57.2669 -4.33687 2.08869 GPRESSAVG: 45408000 -38.9405 23.7285 57.5197 20.9446 35.2655 -2.72141 55.2982 -2.51986 2.27811 TIMING: 45408000 CPU: 24953.3, 0.00845667/step Wall: 24953.3, 0.00845667/step, 10.787 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45408000 1831.9351 10405.7342 6926.4517 83.4719 -67974.3257 -550.3230 0.0000 0.0000 22078.1889 -27198.8670 312.0462 -49277.0558 -27027.6449 310.2489 -10.2909 10.5927 310047.6494 -0.6157 -0.4656 PRESSURE: 45408500 -269.613 78.3504 -229.47 78.3504 -345.089 167.43 -229.47 167.43 -628.659 GPRESSURE: 45408500 -279.599 168.905 -290.865 21.7858 -280.472 134.682 -169.552 128.414 -557.543 PRESSAVG: 45408500 -19.924 3.95756 66.4556 3.95756 29.305 57.6017 66.4556 57.6017 -14.8085 GPRESSAVG: 45408500 -18.0491 3.52796 66.9136 4.29128 28.9851 57.4709 69.4067 56.9186 -15.2294 TIMING: 45408500 CPU: 24957.5, 0.00839824/step Wall: 24957.5, 0.00839824/step, 10.7113 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45408500 1871.7892 10233.9199 6889.3245 85.3469 -67917.5683 -576.2873 0.0000 0.0000 21928.6647 -27484.8105 309.9329 -49413.4751 -27306.1834 309.2748 -414.4540 -372.5380 312015.9433 -1.8092 -1.4311 PRESSURE: 45409000 550.484 -263.571 -316.041 -263.571 246.888 410.424 -316.041 410.424 -14.3472 GPRESSURE: 45409000 544.948 -93.9167 -224.165 -290.421 138.321 369.789 -358.932 361.432 130.563 PRESSAVG: 45409000 -35.0708 3.22468 74.8822 3.22468 -16.2359 50.8139 74.8822 50.8139 -3.17891 GPRESSAVG: 45409000 -35.1917 3.39265 74.139 4.06484 -15.0747 49.9863 71.8771 47.7141 -4.56654 TIMING: 45409000 CPU: 24961.7, 0.0083807/step Wall: 24961.7, 0.0083807/step, 10.6877 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45409000 1836.5341 10416.5231 6852.4878 78.8569 -67650.4224 -689.6636 0.0000 0.0000 22011.3859 -27144.2980 311.1021 -49155.6840 -26961.8510 310.4877 261.0081 271.2773 311901.3166 -18.1619 -18.2776 PRESSURE: 45409500 256.878 185.824 151.042 185.824 485.406 -121.161 151.042 -121.161 614.969 GPRESSURE: 45409500 310.62 77.4565 196.891 111.806 524.689 -118.258 97.3684 27.4049 539.802 PRESSAVG: 45409500 -39.8732 -35.1453 10.4181 -35.1453 2.97046 19.8445 10.4181 19.8445 15.4146 GPRESSAVG: 45409500 -39.5198 -35.283 8.6893 -35.7422 3.78804 19.6326 12.7577 21.8329 15.2878 TIMING: 45409500 CPU: 24965.9, 0.0084161/step Wall: 24965.9, 0.0084161/step, 10.7317 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45409500 1890.2267 10304.6580 6880.5986 72.8415 -67910.6408 -376.3919 0.0000 0.0000 22174.6745 -26964.0334 313.4099 -49138.7079 -26794.5371 311.2396 452.4177 458.3703 311146.9536 -7.1627 -6.8147 LDB: ============= START OF LOAD BALANCING ============== 24967.8 LDB: ============== END OF LOAD BALANCING =============== 24967.8 LDB: =============== DONE WITH MIGRATION ================ 24967.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24968.2 LDB: Largest compute 128 load 0.044369 is 14.8% of average load 0.299400 LDB: Average compute 0.010214 is 3.4% of average load 0.299400 LDB: TIME 24968.2 LOAD: AVG 0.2994 MAX 0.334371 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24968.2 LOAD: AVG 0.2994 MAX 0.334371 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24968.2 LOAD: AVG 0.2994 MAX 0.315585 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24968.2 LDB: =============== DONE WITH MIGRATION ================ 24968.2 Info: useSync: 1 useProxySync: 0 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 -39.3639 -100.645 -57.4886 -100.645 -131.333 -178.875 -57.4886 -178.875 -416.279 GPRESSURE: 45410000 -133.827 -68.8819 -342.997 -27.2085 -46.6933 -186.632 -130.379 -28.4497 -348.638 PRESSAVG: 45410000 43.2249 1.77122 0.858278 1.77122 12.0373 32.1555 0.858278 32.1555 -32.8659 GPRESSAVG: 45410000 43.403 -0.00757321 0.915361 2.32621 13.0493 30.3793 -0.45549 31.3415 -33.9838 TIMING: 45410000 CPU: 24970.1, 0.00850038/step Wall: 24970.1, 0.00850038/step, 10.838 hours remaining, 3874.980469 MB of memory 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 1856.8866 10412.9947 6882.5355 83.5248 -67741.0293 -610.5259 0.0000 0.0000 22130.8540 -26984.7595 312.7906 -49115.6134 -26811.7180 312.2000 -195.6584 -176.3859 310742.2437 7.4654 7.4895 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45410000 PRESSURE: 45410500 -506.747 -129.767 -81.089 -129.767 -246.483 247.586 -81.089 247.586 -911.298 GPRESSURE: 45410500 -456.964 -133.531 -258.825 -50.3168 -297.308 245.255 -76.8338 202.634 -912.017 PRESSAVG: 45410500 -28.0585 -26.8718 30.9446 -26.8718 -10.5025 77.6928 30.9446 77.6928 7.61814 GPRESSAVG: 45410500 -27.2067 -29.3962 29.7734 -28.0211 -9.23941 79.2504 32.5178 79.8331 8.6981 TIMING: 45410500 CPU: 24974.3, 0.00840956/step Wall: 24974.3, 0.00840956/step, 10.721 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45410500 1897.4885 10346.5353 6917.8926 85.7289 -67691.3321 -759.5752 0.0000 0.0000 21674.7677 -27528.4942 306.3444 -49203.2619 -27360.6889 310.6527 -554.8426 -555.4296 312316.6233 -10.3143 -9.2494 PRESSURE: 45411000 -18.8615 413.571 -753.174 413.571 -349.3 -150.636 -753.174 -150.636 -47.6241 GPRESSURE: 45411000 41.2828 294.484 -563.998 229.007 -516.5 -94.3889 -675.306 -48.2035 82.9263 PRESSAVG: 45411000 15.3773 -19.2285 4.87183 -19.2285 -34.3526 -2.76869 4.87183 -2.76869 -10.8371 GPRESSAVG: 45411000 16.5639 -17.4629 6.00339 -21.541 -37.0583 -4.79313 4.60036 -3.93792 -9.69 TIMING: 45411000 CPU: 24978.5, 0.00841143/step Wall: 24978.5, 0.00841143/step, 10.7222 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45411000 1863.1650 10509.3980 6944.7179 75.2124 -67993.1346 -568.7984 0.0000 0.0000 22023.5136 -27145.9261 311.2735 -49169.4397 -26979.1837 310.0182 -138.5951 -130.7635 311277.4945 -9.9375 -10.0615 LDB: ============= START OF LOAD BALANCING ============== 24981.3 LDB: ============== END OF LOAD BALANCING =============== 24981.3 LDB: =============== DONE WITH MIGRATION ================ 24981.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24981.7 LDB: Largest compute 103 load 0.043478 is 14.4% of average load 0.301015 LDB: Average compute 0.010239 is 3.4% of average load 0.301015 LDB: TIME 24981.7 LOAD: AVG 0.301015 MAX 0.325527 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24981.7 LOAD: AVG 0.301015 MAX 0.325527 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24981.7 LOAD: AVG 0.301015 MAX 0.317519 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24981.7 LDB: =============== DONE WITH MIGRATION ================ 24981.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45411500 -145.608 397.513 -112.069 397.513 -340.529 251.597 -112.069 251.597 -778.187 GPRESSURE: 45411500 -86.2913 386.391 12.1064 456.949 -421.04 223.421 -65.5305 365.471 -669.354 PRESSAVG: 45411500 66.2285 -27.9328 -29.2151 -27.9328 -86.9167 9.80374 -29.2151 9.80374 -2.6567 GPRESSAVG: 45411500 67.7199 -27.9554 -28.5661 -27.9423 -87.9483 10.924 -28.2332 9.06918 -1.69119 TIMING: 45411500 CPU: 24982.8, 0.00844008/step Wall: 24982.8, 0.00844008/step, 10.7576 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45411500 1906.0696 10403.4218 6856.7743 85.1020 -67653.5269 -719.5290 0.0000 0.0000 21932.7399 -27188.9484 309.9905 -49121.6883 -27020.6592 311.2384 -421.4414 -392.2285 310214.7571 -7.7816 -7.3065 PRESSURE: 45412000 398.316 -45.2051 -196.556 -45.2051 184.664 -176.211 -196.556 -176.211 -248.22 GPRESSURE: 45412000 469.073 -162.424 -301.524 -98.0815 173.833 -338.856 -325.847 -213.661 -238.594 PRESSAVG: 45412000 2.65976 -5.79409 -19.0066 -5.79409 -38.308 21.1518 -19.0066 21.1518 -29.9974 GPRESSAVG: 45412000 2.45494 -4.77018 -17.7966 -6.01767 -38.418 21.0519 -19.4705 20.5202 -30.7479 TIMING: 45412000 CPU: 24987, 0.00846988/step Wall: 24987, 0.00846988/step, 10.7944 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45412000 1869.7405 10432.2236 6842.3541 91.2389 -67797.7672 -727.0822 0.0000 0.0000 21847.0431 -27442.2490 308.7793 -49289.2922 -27268.6226 310.4721 111.5868 134.7705 308921.7866 -21.8819 -22.2370 PRESSURE: 45412500 -518.842 -306.031 -222.896 -306.031 -279.199 -24.5179 -222.896 -24.5179 2.14743 GPRESSURE: 45412500 -557.199 -289.879 -65.8418 -32.591 -167.649 42.1 -349.618 128.218 -40.8055 PRESSAVG: 45412500 -63.3201 -17.0237 16.5344 -17.0237 68.7339 66.7228 16.5344 66.7228 -24.3399 GPRESSAVG: 45412500 -64.6698 -20.526 15.4749 -15.7078 65.9466 66.511 18.4274 67.2712 -23.4333 TIMING: 45412500 CPU: 24991.2, 0.00846955/step Wall: 24991.2, 0.00846955/step, 10.7928 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45412500 1861.0761 10243.3636 6835.6882 83.7793 -68119.8584 -541.5670 0.0000 0.0000 22033.6057 -27603.9124 311.4161 -49637.5181 -27431.8710 308.9449 -265.2977 -255.2177 310669.3605 -6.3087 -7.3855 LDB: ============= START OF LOAD BALANCING ============== 24994.9 LDB: ============== END OF LOAD BALANCING =============== 24994.9 LDB: =============== DONE WITH MIGRATION ================ 24994.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24995.2 LDB: Largest compute 130 load 0.043227 is 14.3% of average load 0.301814 LDB: Average compute 0.010265 is 3.4% of average load 0.301814 LDB: TIME 24995.2 LOAD: AVG 0.301814 MAX 0.326933 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 24995.2 LOAD: AVG 0.301814 MAX 0.326933 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 24995.2 LOAD: AVG 0.301814 MAX 0.318241 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 24995.2 LDB: =============== DONE WITH MIGRATION ================ 24995.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45413000 247.663 88.4424 94.5658 88.4424 628.737 -27.4026 94.5658 -27.4026 9.21659 GPRESSURE: 45413000 29.8676 159.997 199.141 61.1058 801.141 -99.7723 -25.9078 97.098 122.312 PRESSAVG: 45413000 -74.2877 -20.5319 -8.97845 -20.5319 74.185 -44.274 -8.97845 -44.274 -0.233008 GPRESSAVG: 45413000 -74.5167 -18.958 -8.52143 -19.6137 72.5924 -43.3228 -11.3915 -46.5552 -0.271405 TIMING: 45413000 CPU: 24995.5, 0.00848357/step Wall: 24995.5, 0.00848357/step, 10.8095 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45413000 1900.1578 10326.1816 6850.5342 75.5113 -68075.7569 -563.3466 0.0000 0.0000 22103.5650 -27383.1536 312.4049 -49486.7186 -27211.9461 309.8447 295.2057 317.7735 310249.2899 -0.1119 -0.7319 PRESSURE: 45413500 -599.928 -63.2182 -83.6965 -63.2182 -907.46 -118.468 -83.6965 -118.468 -250.594 GPRESSURE: 45413500 -714.728 -51.5107 -238.266 -133.473 -858.823 -271.276 -94.6127 -30.2211 -209.062 PRESSAVG: 45413500 -14.5456 -11.3493 -5.81845 -11.3493 8.01417 2.58673 -5.81845 2.58673 -13.842 GPRESSAVG: 45413500 -14.188 -7.36099 -5.87193 -12.3317 8.99987 4.97303 -4.85837 2.34049 -13.1432 TIMING: 45413500 CPU: 24999.7, 0.00849257/step Wall: 24999.7, 0.00849257/step, 10.8198 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45413500 1874.4638 10228.8232 6887.0529 81.0728 -67998.4310 -737.9313 0.0000 0.0000 22102.5574 -27562.3923 312.3906 -49664.9496 -27384.7647 310.2351 -585.9942 -594.2042 310478.7031 -6.7912 -6.1104 PRESSURE: 45414000 277.339 12.5542 -291.839 12.5542 352.524 -437.74 -291.839 -437.74 -303.09 GPRESSURE: 45414000 392.552 -99.3499 -60.7786 31.9631 230.811 -368.794 -294.852 -270.437 -319.851 PRESSAVG: 45414000 -80.0147 -12.4989 1.97167 -12.4989 43.9942 11.4876 1.97167 11.4876 -7.67974 GPRESSAVG: 45414000 -78.9424 -13.9594 2.26928 -9.82914 42.5793 8.68589 1.61823 12.6703 -7.03395 TIMING: 45414000 CPU: 25004, 0.00849111/step Wall: 25004, 0.00849111/step, 10.8167 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45414000 1894.9236 10298.2968 6863.8479 76.5440 -68009.0334 -548.1635 0.0000 0.0000 21665.6698 -27757.9147 306.2158 -49423.5846 -27583.2275 309.3668 108.9246 101.1707 311696.9078 -14.5668 -14.4657 LDB: ============= START OF LOAD BALANCING ============== 25008.5 LDB: ============== END OF LOAD BALANCING =============== 25008.5 LDB: =============== DONE WITH MIGRATION ================ 25008.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25008.8 LDB: Largest compute 1378 load 0.042407 is 14.2% of average load 0.299463 LDB: Average compute 0.010228 is 3.4% of average load 0.299463 LDB: TIME 25008.8 LOAD: AVG 0.299463 MAX 0.333992 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25008.8 LOAD: AVG 0.299463 MAX 0.333992 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25008.8 LOAD: AVG 0.299463 MAX 0.315447 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25008.8 LDB: =============== DONE WITH MIGRATION ================ 25008.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45414500 -128.993 -216.033 -4.81886 -216.033 21.7098 -148.935 -4.81886 -148.935 -305.088 GPRESSURE: 45414500 -51.6312 -165.924 -98.8412 -312.257 -81.2793 -226.194 130.707 -63.5753 -225.316 PRESSAVG: 45414500 -0.0926303 -33.4687 -31.4095 -33.4687 6.91087 11.5914 -31.4095 11.5914 -14.0601 GPRESSAVG: 45414500 -2.48708 -34.0333 -30.0465 -34.6725 6.41958 12.3605 -33.2797 10.8067 -12.7375 TIMING: 45414500 CPU: 25008.2, 0.00852901/step Wall: 25008.2, 0.00852901/step, 10.8638 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45414500 1852.5734 10463.1811 6777.4216 80.2670 -67826.5289 -711.3803 0.0000 0.0000 22007.3832 -27357.0830 311.0455 -49364.4662 -27197.2570 309.4843 -137.4571 -119.4089 312046.9737 -2.4139 -2.9350 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 260.759 -294.226 -89.381 -294.226 218.426 -160.85 -89.381 -160.85 65.1752 GPRESSURE: 45415000 209.996 -145.697 -44.5792 -298.196 432.384 -31.2665 -136.935 -57.4683 39.3334 PRESSAVG: 45415000 -5.16005 -2.32785 -92.1849 -2.32785 -52.6121 -68.844 -92.1849 -68.844 -1.22007 GPRESSAVG: 45415000 -3.53665 -2.11525 -91.573 -2.88686 -54.9276 -69.6423 -92.2685 -68.214 0.221026 TIMING: 45415000 CPU: 25012.5, 0.00847997/step Wall: 25012.5, 0.00847997/step, 10.8002 hours remaining, 3874.980469 MB of memory 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 1877.9722 10379.9032 6806.0271 85.2070 -67868.2752 -530.5056 0.0000 0.0000 21849.8643 -27399.8070 308.8192 -49249.6714 -27218.6973 309.4217 181.4534 227.2377 311098.2009 -19.6641 -19.4144 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45415000 PRESSURE: 45415500 4.92846 132.558 -134.855 132.558 54.5123 -27.9194 -134.855 -27.9194 -333.961 GPRESSURE: 45415500 81.627 275.778 -86.0658 158.194 93.2332 -131.238 -120.775 -112.026 -341.044 PRESSAVG: 45415500 66.1347 7.99271 -55.1437 7.99271 -63.2142 28.4905 -55.1437 28.4905 -13.6259 GPRESSAVG: 45415500 64.656 9.45436 -56.0049 7.79432 -60.0514 29.0018 -51.6095 27.8835 -14.4166 TIMING: 45415500 CPU: 25016.7, 0.00846717/step Wall: 25016.7, 0.00846717/step, 10.7827 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45415500 1882.6117 10283.3972 6812.0697 91.4675 -67868.8277 -581.7608 0.0000 0.0000 21880.4672 -27500.5751 309.2517 -49381.0424 -27326.0586 309.8784 -91.5067 -55.3944 311315.6321 -3.5685 -3.2707 LDB: ============= START OF LOAD BALANCING ============== 25022.1 LDB: ============== END OF LOAD BALANCING =============== 25022.1 LDB: =============== DONE WITH MIGRATION ================ 25022.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25022.4 LDB: Largest compute 1392 load 0.041655 is 14.0% of average load 0.298587 LDB: Average compute 0.010197 is 3.4% of average load 0.298587 LDB: TIME 25022.4 LOAD: AVG 0.298587 MAX 0.326372 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25022.4 LOAD: AVG 0.298587 MAX 0.326372 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25022.4 LOAD: AVG 0.298587 MAX 0.314883 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25022.4 LDB: =============== DONE WITH MIGRATION ================ 25022.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45416000 337.484 28.7456 258.82 28.7456 176.876 -444.003 258.82 -444.003 -131.902 GPRESSURE: 45416000 410.908 -120.91 187.88 92.9938 194.938 -353.169 208.247 -281.055 -227.514 PRESSAVG: 45416000 -9.12424 30.0426 -67.7731 30.0426 11.1734 -48.6412 -67.7731 -48.6412 -12.5758 GPRESSAVG: 45416000 -8.33863 29.8956 -68.1495 29.9834 10.4922 -47.2415 -68.0327 -48.4141 -13.2923 TIMING: 45416000 CPU: 25021, 0.00852439/step Wall: 25021, 0.00852439/step, 10.8544 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45416000 1865.4326 10375.6183 6840.2870 75.9798 -67800.5335 -704.3391 0.0000 0.0000 21898.8814 -27448.6735 309.5120 -49347.5549 -27276.5990 309.5153 127.4860 126.1109 311163.9454 -3.5089 -3.7129 PRESSURE: 45416500 -430.248 109.35 -432.612 109.35 -828.556 -352.623 -432.612 -352.623 -443.923 GPRESSURE: 45416500 -434.229 142.178 -366.99 116.787 -734.048 -306.543 -182.595 -348.876 -436.682 PRESSAVG: 45416500 30.5971 47.6263 -54.6147 47.6263 -54.3768 -42.3674 -54.6147 -42.3674 -37.2102 GPRESSAVG: 45416500 28.4529 47.2454 -53.0375 45.3483 -55.3182 -43.2659 -53.8125 -43.041 -35.7601 TIMING: 45416500 CPU: 25025.2, 0.00845209/step Wall: 25025.2, 0.00845208/step, 10.7611 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45416500 1870.1769 10377.2937 6786.8672 85.1408 -67327.6312 -985.3375 0.0000 0.0000 21805.0722 -27388.4181 308.1861 -49193.4903 -27215.9917 309.8466 -567.5756 -534.9862 312013.4529 -20.3300 -20.8751 PRESSURE: 45417000 467.315 315.047 80.268 315.047 61.1793 -55.0275 80.268 -55.0275 596.155 GPRESSURE: 45417000 366.613 228.238 77.1763 245.083 137.855 -230.016 -12.5233 -158.487 655.778 PRESSAVG: 45417000 29.395 -34.0196 -72.1693 -34.0196 -75.4483 -35.2687 -72.1693 -35.2687 -7.85396 GPRESSAVG: 45417000 27.3586 -34.1586 -71.4979 -35.74 -75.2649 -33.3249 -72.5339 -36.1413 -8.04457 TIMING: 45417000 CPU: 25029.4, 0.00845579/step Wall: 25029.4, 0.00845579/step, 10.7647 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45417000 1913.4467 10324.4423 6828.9139 82.0393 -68256.2203 -285.4253 0.0000 0.0000 21937.5655 -27455.2379 310.0587 -49392.8034 -27286.1023 309.2138 374.8830 386.7485 309989.1079 -17.9691 -18.6503 PRESSURE: 45417500 70.2403 -350.102 103.392 -350.102 152.531 280.148 103.392 280.148 -305.156 GPRESSURE: 45417500 152.783 -230.12 259.484 -371.199 172.379 200.716 -68.5508 352.933 -282.266 PRESSAVG: 45417500 70.9176 -46.8811 -75.7802 -46.8811 -62.8346 -44.4023 -75.7802 -44.4023 -2.73068 GPRESSAVG: 45417500 71.4759 -45.3872 -77.8789 -49.0574 -61.6869 -43.8698 -76.6473 -43.4049 -2.48366 TIMING: 45417500 CPU: 25033.6, 0.00845611/step Wall: 25033.6, 0.00845611/step, 10.7639 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45417500 1875.4485 10317.8442 6815.1110 93.9677 -67531.0847 -885.2522 0.0000 0.0000 22052.0626 -27261.9028 311.6770 -49313.9655 -27076.9502 309.7705 -27.4613 14.2988 309851.2388 1.7841 2.4351 LDB: ============= START OF LOAD BALANCING ============== 25035.6 LDB: ============== END OF LOAD BALANCING =============== 25035.6 LDB: =============== DONE WITH MIGRATION ================ 25035.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25035.9 LDB: Largest compute 2942 load 0.045914 is 15.2% of average load 0.301822 LDB: Average compute 0.010291 is 3.4% of average load 0.301822 LDB: TIME 25036 LOAD: AVG 0.301822 MAX 0.323509 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25036 LOAD: AVG 0.301822 MAX 0.323509 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25036 LOAD: AVG 0.301822 MAX 0.318246 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25036 LDB: =============== DONE WITH MIGRATION ================ 25036 Info: useSync: 1 useProxySync: 0 PRESSURE: 45418000 374.126 -246.584 -111.57 -246.584 -546.424 -151.099 -111.57 -151.099 14.7497 GPRESSURE: 45418000 323.419 -151.855 -51.78 -222.669 -518.455 -155.431 -183.018 56.1845 21.7064 PRESSAVG: 45418000 68.0949 2.79237 -68.7612 2.79237 23.0729 -40.1213 -68.7612 -40.1213 16.6488 GPRESSAVG: 45418000 66.4606 3.31485 -70.3393 4.53548 21.8598 -40.6718 -66.2187 -41.2824 16.4199 TIMING: 45418000 CPU: 25037.9, 0.00853719/step Wall: 25037.9, 0.00853719/step, 10.866 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45418000 1843.0595 10180.3900 6832.8658 87.8088 -67480.0871 -740.4070 0.0000 0.0000 22002.3049 -27274.0651 310.9737 -49276.3700 -27094.4463 309.6440 -52.5160 -57.7768 311696.2551 35.9389 34.9134 PRESSURE: 45418500 663.009 -49.4252 -140.6 -49.4252 -184.25 96.4391 -140.6 96.4391 -53.3148 GPRESSURE: 45418500 604.906 -28.0833 9.03128 1.52646 -71.4975 88.4685 -61.0937 84.7101 -51.6615 PRESSAVG: 45418500 -25.6233 12.6278 -60.3806 12.6278 5.29041 -53.8983 -60.3806 -53.8983 -16.0043 GPRESSAVG: 45418500 -25.888 10.8226 -62.6965 14.6626 8.17241 -53.2304 -59.6078 -56.8041 -16.8867 TIMING: 45418500 CPU: 25042.1, 0.00841203/step Wall: 25042.1, 0.00841203/step, 10.7055 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45418500 1893.2760 10297.3328 6877.5630 92.9002 -67519.5757 -737.3726 0.0000 0.0000 21960.0560 -27135.8203 310.3766 -49095.8763 -26965.6068 310.9790 141.8146 160.5824 311176.3378 -12.1124 -11.5341 PRESSURE: 45419000 -389.19 -575.317 -232.182 -575.317 297.082 312.703 -232.182 312.703 -1003.52 GPRESSURE: 45419000 -366.649 -462.108 -288.707 -490 419.741 234.565 -171.958 140.524 -1121.11 PRESSAVG: 45419000 -33.5979 -7.11382 -32.9474 -7.11382 -14.104 28.2687 -32.9474 28.2687 -11.4078 GPRESSAVG: 45419000 -33.7626 -9.1521 -29.9798 -9.24322 -15.321 30.6433 -33.7792 28.0902 -12.2415 TIMING: 45419000 CPU: 25046.3, 0.00845529/step Wall: 25046.3, 0.00845529/step, 10.7594 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45419000 1894.7029 10271.9278 6824.7999 86.6210 -67371.1158 -821.5949 0.0000 0.0000 21912.9937 -27201.6653 309.7114 -49114.6591 -27037.6572 310.0532 -365.2079 -356.0070 312059.8915 -19.7032 -20.4417 LDB: ============= START OF LOAD BALANCING ============== 25049.2 LDB: ============== END OF LOAD BALANCING =============== 25049.2 LDB: =============== DONE WITH MIGRATION ================ 25049.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25049.5 LDB: Largest compute 130 load 0.044585 is 14.9% of average load 0.299590 LDB: Average compute 0.010236 is 3.4% of average load 0.299590 LDB: TIME 25049.5 LOAD: AVG 0.29959 MAX 0.327382 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25049.5 LOAD: AVG 0.29959 MAX 0.327382 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25049.5 LOAD: AVG 0.29959 MAX 0.31596 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25049.5 LDB: =============== DONE WITH MIGRATION ================ 25049.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45419500 -260.792 -39.7346 -101.632 -39.7346 -196.446 192.19 -101.632 192.19 -461.819 GPRESSURE: 45419500 -72.1648 41.4057 -105.598 126.697 -323.311 149.495 -22.7703 33.6134 -406.212 PRESSAVG: 45419500 -1.76261 6.9327 8.47296 6.9327 -8.03682 42.3228 8.47296 42.3228 -17.289 GPRESSAVG: 45419500 -0.363528 7.057 9.1589 9.3706 -8.0879 42.2568 10.3362 42.0335 -15.7014 TIMING: 45419500 CPU: 25050.6, 0.00846452/step Wall: 25050.6, 0.00846452/step, 10.7699 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45419500 1891.2357 10380.0087 6808.2688 84.7109 -67816.0557 -583.7305 0.0000 0.0000 21958.7030 -27276.8589 310.3575 -49235.5619 -27108.6018 309.3206 -306.3527 -267.2295 311515.4954 -9.0295 -8.0510 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 225.341 474.029 320.914 474.029 -48.4193 -125.575 320.914 -125.575 448.098 GPRESSURE: 45420000 256.362 647.687 334.965 313.131 -129.696 -88.6015 438.594 20.6081 601.759 PRESSAVG: 45420000 -54.0122 52.1282 -9.83058 52.1282 22.9006 -49.6805 -9.83058 -49.6805 -40.8383 GPRESSAVG: 45420000 -53.8258 50.134 -10.8526 50.8 25.814 -50.0331 -11.2761 -47.6556 -40.6193 TIMING: 45420000 CPU: 25054.8, 0.00844747/step Wall: 25054.8, 0.00844747/step, 10.7471 hours remaining, 3874.980469 MB of memory 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 1869.1672 10247.4559 6758.5360 81.3883 -68003.3531 -642.6002 0.0000 0.0000 21816.7260 -27872.6798 308.3508 -49689.4058 -27704.2771 308.2980 208.3399 242.8083 309360.3955 -23.9833 -22.8770 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45420000 PRESSURE: 45420500 335.829 213.172 -71.8318 213.172 360.317 -217.827 -71.8318 -217.827 138.351 GPRESSURE: 45420500 199.259 353.614 0.788373 179.866 423.148 -213.328 10.6184 -382.236 254.409 PRESSAVG: 45420500 -20.3857 0.270177 7.48753 0.270177 -39.1044 -6.46988 7.48753 -6.46988 16.3843 GPRESSAVG: 45420500 -21.7293 -0.173196 9.31977 -0.510521 -38.8449 -6.83342 8.20684 -6.84892 15.0611 TIMING: 45420500 CPU: 25059, 0.00847801/step Wall: 25059, 0.00847801/step, 10.7847 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45420500 1815.9449 10265.5607 6860.2319 89.1174 -67826.7813 -462.3926 0.0000 0.0000 21869.5194 -27388.7995 309.0970 -49258.3189 -27221.4317 308.7586 278.1655 292.2719 309983.5306 -14.3686 -15.1710 LDB: ============= START OF LOAD BALANCING ============== 25062.7 LDB: ============== END OF LOAD BALANCING =============== 25062.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25062.7 LDB: ============= START OF LOAD BALANCING ============== 25063 LDB: Largest compute 1114 load 0.041952 is 14.0% of average load 0.300069 LDB: Average compute 0.010237 is 3.4% of average load 0.300069 LDB: TIME 25063 LOAD: AVG 0.300069 MAX 0.324555 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25063 LOAD: AVG 0.300069 MAX 0.324555 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25063 LOAD: AVG 0.300069 MAX 0.315906 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25063.1 LDB: =============== DONE WITH MIGRATION ================ 25063.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45421000 -154.865 -141.688 72.6911 -141.688 26.3007 394.203 72.6911 394.203 -907.745 GPRESSURE: 45421000 -267.799 -200.642 121.224 -96.4306 136.646 486.044 101.948 -2.50154 -826.174 PRESSAVG: 45421000 -44.0198 -23.9261 61.1261 -23.9261 71.0844 50.8011 61.1261 50.8011 -7.79528 GPRESSAVG: 45421000 -44.4364 -23.9333 61.9619 -22.1906 72.0709 48.7954 61.8217 50.8909 -5.98382 TIMING: 45421000 CPU: 25063.3, 0.00847327/step Wall: 25063.3, 0.00847327/step, 10.7775 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45421000 1870.6735 10339.5289 6868.5799 76.6620 -67539.1270 -725.0446 0.0000 0.0000 21951.5145 -27157.2126 310.2559 -49108.7271 -26980.8881 309.9355 -345.4365 -319.1090 312116.1280 6.4231 7.2169 PRESSURE: 45421500 -50.4651 -420.634 -378.66 -420.634 -173.652 66.361 -378.66 66.361 -251.499 GPRESSURE: 45421500 93.8867 -249.954 -308.328 -300.688 -323.048 169.664 -136.53 91.6373 -169.675 PRESSAVG: 45421500 -30.5265 -60.497 3.35584 -60.497 106.43 36.17 3.35584 36.17 -46.3657 GPRESSAVG: 45421500 -29.7163 -58.8009 1.71154 -62.5589 106.717 39.1584 1.11959 36.1127 -45.1752 TIMING: 45421500 CPU: 25067.5, 0.00846715/step Wall: 25067.5, 0.00846715/step, 10.7686 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45421500 1842.5359 10309.4190 6829.9834 84.8680 -67799.0652 -692.3124 0.0000 0.0000 22074.5476 -27350.0237 311.9948 -49424.5713 -27177.0315 309.5188 -158.5386 -132.9457 311561.8353 9.8460 10.6085 PRESSURE: 45422000 -510.382 114.756 120.401 114.756 -338.876 -190.532 120.401 -190.532 142.431 GPRESSURE: 45422000 -415.148 236.148 122.394 156.271 -264.684 -152.995 210.474 -57.598 11.7716 PRESSAVG: 45422000 -37.6856 -18.8729 7.10704 -18.8729 29.1635 -45.7724 7.10704 -45.7724 -1.38784 GPRESSAVG: 45422000 -37.1896 -20.6865 9.1058 -16.7317 28.7505 -45.3578 6.01711 -46.2589 0.876667 TIMING: 45422000 CPU: 25071.7, 0.0084433/step Wall: 25071.7, 0.0084433/step, 10.7371 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45422000 1861.1510 10303.4726 6858.1835 89.1304 -67810.0283 -545.9986 0.0000 0.0000 21858.8012 -27385.2883 308.9455 -49244.0894 -27217.0165 309.3717 -235.6089 -222.6868 311555.4534 -3.3033 -2.5208 LDB: ============= START OF LOAD BALANCING ============== 25076.2 LDB: ============== END OF LOAD BALANCING =============== 25076.2 LDB: =============== DONE WITH MIGRATION ================ 25076.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25076.6 LDB: Largest compute 130 load 0.042054 is 14.0% of average load 0.299882 LDB: Average compute 0.010233 is 3.4% of average load 0.299882 LDB: TIME 25076.6 LOAD: AVG 0.299882 MAX 0.326198 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25076.6 LOAD: AVG 0.299882 MAX 0.326198 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25076.6 LOAD: AVG 0.299882 MAX 0.316132 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25076.6 LDB: =============== DONE WITH MIGRATION ================ 25076.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45422500 -126.501 -110.559 335.054 -110.559 -11.4798 -236.949 335.054 -236.949 123.474 GPRESSURE: 45422500 -33.0142 53.5795 409.201 24.3136 -87.3806 -205.144 65.8806 -252.178 64.0886 PRESSAVG: 45422500 -40.0661 -43.1698 -30.4941 -43.1698 29.7297 -37.386 -30.4941 -37.386 -9.93792 GPRESSAVG: 45422500 -39.9673 -41.572 -31.4402 -42.0404 30.9297 -39.4096 -32.0995 -37.3018 -10.1324 TIMING: 45422500 CPU: 25075.9, 0.00843247/step Wall: 25075.9, 0.00843247/step, 10.7221 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45422500 1855.1076 10251.5305 6884.5620 89.2068 -68001.8385 -611.3466 0.0000 0.0000 21863.5245 -27669.2536 309.0122 -49532.7781 -27490.0538 308.7846 -4.8357 -18.7688 310305.8574 -6.7581 -6.3900 PRESSURE: 45423000 -421.027 -31.8457 128.267 -31.8457 -114.439 -347.413 128.267 -347.413 49.9855 GPRESSURE: 45423000 -451.098 20.944 163.328 117.243 3.51992 -547.886 93.4172 -284.642 46.2501 PRESSAVG: 45423000 53.5289 10.4091 -56.8521 10.4091 -18.6313 -57.8113 -56.8521 -57.8113 4.75552 GPRESSAVG: 45423000 54.6281 9.42105 -56.8217 9.97153 -20.4835 -55.965 -54.596 -58.8194 5.72809 TIMING: 45423000 CPU: 25080.2, 0.00846252/step Wall: 25080.2, 0.00846252/step, 10.7592 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45423000 1836.9408 10244.0561 6875.9242 86.9715 -67899.6391 -616.6391 0.0000 0.0000 21799.7893 -27672.5964 308.1114 -49472.3857 -27494.3009 308.5354 -161.8269 -133.7758 311313.4078 13.2177 13.2909 PRESSURE: 45423500 515.598 -172.142 90.1458 -172.142 559.502 13.0823 90.1458 13.0823 391.926 GPRESSURE: 45423500 564.748 -132.273 100.589 -53.0885 596.849 -129.77 341.263 31.5394 348.887 PRESSAVG: 45423500 28.9976 5.75316 -6.56739 5.75316 -68.8489 0.185307 -6.56739 0.185307 1.49927 GPRESSAVG: 45423500 29.8614 8.69637 -4.85772 5.21497 -67.6464 -0.0370543 -6.42733 1.00296 0.937116 TIMING: 45423500 CPU: 25084.4, 0.00849205/step Wall: 25084.4, 0.00849205/step, 10.7955 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45423500 1895.8489 10261.4241 6801.1023 73.7556 -68144.0901 -248.8168 0.0000 0.0000 21830.8177 -27529.9584 308.5500 -49360.7761 -27365.6015 307.5891 489.0087 503.4946 311627.2416 -12.7840 -12.2827 LDB: ============= START OF LOAD BALANCING ============== 25089.8 LDB: ============== END OF LOAD BALANCING =============== 25089.8 LDB: =============== DONE WITH MIGRATION ================ 25089.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25090.1 LDB: Largest compute 1400 load 0.042012 is 14.0% of average load 0.299122 LDB: Average compute 0.010170 is 3.4% of average load 0.299122 LDB: TIME 25090.1 LOAD: AVG 0.299122 MAX 0.326158 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25090.1 LOAD: AVG 0.299122 MAX 0.326158 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25090.1 LOAD: AVG 0.299122 MAX 0.315277 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25090.2 LDB: =============== DONE WITH MIGRATION ================ 25090.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45424000 661.532 -216.223 183.844 -216.223 -920.48 -409.757 183.844 -409.757 269.459 GPRESSURE: 45424000 534.297 -204.011 228.762 -152.147 -725.286 -588.414 16.1895 -271.267 276.006 PRESSAVG: 45424000 48.2664 64.0733 41.8287 64.0733 -46.4237 29.8842 41.8287 29.8842 22.9197 GPRESSAVG: 45424000 47.4065 64.3625 41.8691 67.4395 -45.8217 29.3152 41.263 31.3918 21.4324 TIMING: 45424000 CPU: 25088.7, 0.00853937/step Wall: 25088.7, 0.00853937/step, 10.8545 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45424000 1877.7076 10233.3786 6821.4046 74.1443 -67565.4291 -638.3619 0.0000 0.0000 22059.0501 -27138.1058 311.7757 -49197.1560 -26956.9753 310.2923 3.5039 28.3389 311973.4235 8.2541 7.6724 PRESSURE: 45424500 -158.955 -227.078 451.093 -227.078 -359.933 -357.405 451.093 -357.405 -502.977 GPRESSURE: 45424500 -155.118 -148.299 272.753 -174.828 -386.329 -521.325 412.019 -435.871 -385.339 PRESSAVG: 45424500 16.1805 -16.0989 36.4735 -16.0989 -67.8107 -7.41816 36.4735 -7.41816 14.8683 GPRESSAVG: 45424500 15.3392 -13.2085 38.4467 -20.3422 -67.6161 -5.70411 39.8872 -5.31027 15.1987 TIMING: 45424500 CPU: 25092.9, 0.00837801/step Wall: 25092.9, 0.00837801/step, 10.6482 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45424500 1828.8003 10371.9554 6853.9055 79.1676 -67460.8879 -727.1588 0.0000 0.0000 21847.0823 -27207.1355 308.7798 -49054.2178 -27026.5051 310.3326 -340.6216 -308.9288 312181.3795 -12.2539 -12.3594 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 287.461 19.4368 335.372 19.4368 -601.763 -261.032 335.372 -261.032 -461.523 GPRESSURE: 45425000 255.703 -46.3286 348.372 -70.5958 -466.039 -271.158 237.848 -430.449 -528.368 PRESSAVG: 45425000 38.9504 15.0884 -46.1789 15.0884 5.36546 24.8688 -46.1789 24.8688 -1.83995 GPRESSAVG: 45425000 41.044 14.5059 -47.0447 15.7031 5.64118 21.9629 -45.8062 26.0446 -4.55412 TIMING: 45425000 CPU: 25097.1, 0.00842718/step Wall: 25097.1, 0.00842718/step, 10.7095 hours remaining, 3874.980469 MB of memory 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 1840.0068 10288.8556 6818.6535 86.3778 -67830.0634 -483.9734 0.0000 0.0000 22046.0494 -27234.0936 311.5920 -49280.1430 -27055.8483 310.3267 -258.6082 -246.2347 311212.5579 14.1586 14.0437 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45425000 PRESSURE: 45425500 -661.29 128.567 250.803 128.567 -367.791 32.1607 250.803 32.1607 -514.958 GPRESSURE: 45425500 -565.503 47.1453 333.768 146.463 -362.62 -64.6762 38.12 -92.2388 -484.168 PRESSAVG: 45425500 17.1625 -52.9583 -64.1749 -52.9583 1.87324 -76.1818 -64.1749 -76.1818 20.9758 GPRESSAVG: 45425500 17.2514 -52.1984 -64.8021 -54.1946 0.551581 -73.5392 -62.8773 -76.905 21.8276 TIMING: 45425500 CPU: 25101.3, 0.00843307/step Wall: 25101.3, 0.00843307/step, 10.7159 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45425500 1875.8823 10387.1972 6841.6644 99.4731 -67959.2784 -595.4891 0.0000 0.0000 21927.1948 -27423.3557 309.9121 -49350.5505 -27243.6890 310.8106 -514.6795 -470.7634 311070.5549 13.3372 13.2102 LDB: ============= START OF LOAD BALANCING ============== 25103.3 LDB: ============== END OF LOAD BALANCING =============== 25103.3 LDB: =============== DONE WITH MIGRATION ================ 25103.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25103.6 LDB: Largest compute 130 load 0.044473 is 14.8% of average load 0.300291 LDB: Average compute 0.010240 is 3.4% of average load 0.300291 LDB: TIME 25103.6 LOAD: AVG 0.300291 MAX 0.322885 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25103.6 LOAD: AVG 0.300291 MAX 0.322885 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25103.6 LOAD: AVG 0.300291 MAX 0.316299 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25103.6 LDB: =============== DONE WITH MIGRATION ================ 25103.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45426000 -479.025 -271.055 -147.283 -271.055 -625.529 -46.5157 -147.283 -46.5157 351.836 GPRESSURE: 45426000 -448.15 -287.224 -153.415 -213.262 -473.579 65.4276 -108.923 -70.774 256.956 PRESSAVG: 45426000 -29.7664 -74.2871 23.8742 -74.2871 46.494 -22.0487 23.8742 -22.0487 -4.28313 GPRESSAVG: 45426000 -28.4873 -72.836 24.7796 -74.77 45.4085 -22.7855 22.2492 -19.778 -4.42783 TIMING: 45426000 CPU: 25105.5, 0.00845907/step Wall: 25105.5, 0.00845907/step, 10.7477 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45426000 1849.3139 10390.9969 6841.2242 69.1171 -67887.0920 -573.4849 0.0000 0.0000 21770.2848 -27539.6400 307.6944 -49309.9247 -27368.8904 309.8218 -250.9063 -221.5911 311450.5577 4.1481 4.1644 PRESSURE: 45426500 178.9 24.1508 -7.73761 24.1508 230.087 -192.817 -7.73761 -192.817 -624.145 GPRESSURE: 45426500 62.9796 38.7839 -1.07686 14.4068 195.062 -221.495 103.181 -132.283 -464.158 PRESSAVG: 45426500 -8.24048 1.74681 -8.7368 1.74681 31.5077 -9.03632 -8.7368 -9.03632 26.0614 GPRESSAVG: 45426500 -8.15162 2.15567 -9.03176 0.721342 31.7956 -11.397 -8.3659 -10.4696 25.1662 TIMING: 45426500 CPU: 25109.8, 0.00843693/step Wall: 25109.8, 0.00843693/step, 10.7184 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45426500 1823.5242 10271.0575 6814.1357 84.9576 -67827.0030 -568.7375 0.0000 0.0000 21874.3827 -27527.6828 309.1657 -49402.0655 -27364.2004 308.8195 -71.7193 -68.7055 311636.0485 16.4429 16.2701 PRESSURE: 45427000 370.198 -45.2669 -39.6531 -45.2669 -373.207 95.7302 -39.6531 95.7302 -184.171 GPRESSURE: 45427000 355.796 -50.0941 12.0903 -57.0792 -453.247 168.514 -48.5117 60.8839 -0.629232 PRESSAVG: 45427000 68.8388 0.626929 -42.8706 0.626929 17.1121 -50.8723 -42.8706 -50.8723 9.89107 GPRESSAVG: 45427000 68.2681 -0.172281 -40.9168 2.56879 15.9347 -50.2758 -43.2126 -51.1971 7.88669 TIMING: 45427000 CPU: 25114, 0.00848363/step Wall: 25114, 0.00848363/step, 10.7766 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45427000 1869.7138 10288.6133 6843.6901 82.0870 -67719.9370 -563.7717 0.0000 0.0000 21894.2576 -27305.3468 309.4466 -49199.6045 -27127.1702 310.3938 -62.3932 -32.6934 311675.4326 31.9473 30.6965 LDB: ============= START OF LOAD BALANCING ============== 25116.8 LDB: ============== END OF LOAD BALANCING =============== 25116.8 LDB: =============== DONE WITH MIGRATION ================ 25116.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25117.2 LDB: Largest compute 3055 load 0.041290 is 13.8% of average load 0.298378 LDB: Average compute 0.010194 is 3.4% of average load 0.298378 LDB: TIME 25117.2 LOAD: AVG 0.298378 MAX 0.32276 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25117.2 LOAD: AVG 0.298378 MAX 0.32276 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25117.2 LOAD: AVG 0.298378 MAX 0.314629 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25117.2 LDB: =============== DONE WITH MIGRATION ================ 25117.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45427500 -278.342 198.468 126.954 198.468 357.811 103.847 126.954 103.847 -171.194 GPRESSURE: 45427500 -184.647 244.704 -65.581 85.7038 266.246 208.496 124.381 81.9272 -114.883 PRESSAVG: 45427500 -13.7088 1.85585 14.6522 1.85585 6.68436 -19.8604 14.6522 -19.8604 -4.34776 GPRESSAVG: 45427500 -13.1845 3.0104 14.628 1.15612 5.21989 -18.8079 16.7063 -22.0003 -3.94507 TIMING: 45427500 CPU: 25118.2, 0.00843303/step Wall: 25118.2, 0.00843303/step, 10.7111 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45427500 1907.5822 10365.8541 6834.4106 79.3300 -67674.3350 -713.2929 0.0000 0.0000 21859.5129 -27340.9382 308.9555 -49200.4510 -27172.8860 309.6102 -30.5751 -11.0949 312143.2708 -3.7908 -3.9699 PRESSURE: 45428000 301.864 -129.674 391.623 -129.674 -522.052 -391.068 391.623 -391.068 -194.901 GPRESSURE: 45428000 416.009 -125.333 370.333 -38.7294 -509.868 -346.35 410.586 -319.394 -293.649 PRESSAVG: 45428000 -28.0023 69.7278 -25.3454 69.7278 12.7606 -76.6993 -25.3454 -76.6993 1.13083 GPRESSAVG: 45428000 -28.5075 68.9677 -25.964 72.6152 12.6559 -75.3044 -29.1604 -75.6507 1.43885 TIMING: 45428000 CPU: 25122.4, 0.00844818/step Wall: 25122.4, 0.00844818/step, 10.7292 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45428000 1896.8859 10370.4482 6820.7020 79.3538 -68025.0447 -335.3034 0.0000 0.0000 21830.4925 -27362.4657 308.5454 -49192.9582 -27195.3063 309.4152 -138.3631 -129.1694 312125.3960 -4.7036 -4.8042 PRESSURE: 45428500 -212.266 -25.3341 -129.292 -25.3341 178.978 -179.578 -129.292 -179.578 -41.3859 GPRESSURE: 45428500 -78.9755 -57.407 -16.1576 59.2591 -35.2469 -200.802 -26.9233 -77.2232 31.6338 PRESSAVG: 45428500 105.704 -28.5746 -20.0646 -28.5746 -86.3756 -8.6347 -20.0646 -8.6347 -20.7335 GPRESSAVG: 45428500 104.281 -27.825 -17.3034 -29.0679 -84.9455 -8.39467 -21.4343 -8.27689 -21.2193 TIMING: 45428500 CPU: 25126.7, 0.00846877/step Wall: 25126.7, 0.00846877/step, 10.7542 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45428500 1856.9356 10249.6026 6899.9985 82.9722 -67587.1981 -751.5318 0.0000 0.0000 21920.3110 -27328.9099 309.8148 -49249.2209 -27147.9076 310.6773 -24.8914 -27.5295 310653.8674 -0.4683 -0.6279 LDB: ============= START OF LOAD BALANCING ============== 25130.3 LDB: ============== END OF LOAD BALANCING =============== 25130.3 LDB: =============== DONE WITH MIGRATION ================ 25130.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25130.7 LDB: Largest compute 145 load 0.041342 is 13.8% of average load 0.300164 LDB: Average compute 0.010235 is 3.4% of average load 0.300164 LDB: TIME 25130.7 LOAD: AVG 0.300164 MAX 0.329491 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25130.7 LOAD: AVG 0.300164 MAX 0.329491 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25130.7 LOAD: AVG 0.300164 MAX 0.316425 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25130.7 LDB: =============== DONE WITH MIGRATION ================ 25130.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45429000 -60.7305 93.218 103.558 93.218 142.434 5.64484 103.558 5.64484 -175.726 GPRESSURE: 45429000 -94.8456 8.89315 204.522 -2.89887 237.293 -163.25 -130.322 0.00411239 -135.821 PRESSAVG: 45429000 73.1289 17.0799 -5.72704 17.0799 -32.0716 4.52693 -5.72704 4.52693 1.04861 GPRESSAVG: 45429000 71.9401 21.2907 -5.67132 15.5652 -32.9326 3.60262 -7.72761 3.51381 0.988224 TIMING: 45429000 CPU: 25130.9, 0.00848991/step Wall: 25130.9, 0.00848991/step, 10.7798 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45429000 1830.5800 10336.4695 6856.3669 75.7847 -67723.8383 -740.9933 0.0000 0.0000 21975.1493 -27390.4811 310.5899 -49365.6305 -27216.9443 309.1570 -31.3409 2.2088 310755.9406 14.0353 13.3319 PRESSURE: 45429500 183.396 -16.3921 378.907 -16.3921 -305.438 20.2837 378.907 20.2837 -619.537 GPRESSURE: 45429500 61.2406 186.645 364.016 -85.2611 -174.289 87.4353 249.346 -76.2279 -573.022 PRESSAVG: 45429500 32.0699 -14.4963 -19.224 -14.4963 7.80458 -30.6987 -19.224 -30.6987 19.4116 GPRESSAVG: 45429500 31.4019 -13.4052 -18.5074 -14.1809 7.63921 -28.9168 -18.4474 -29.649 18.6398 TIMING: 45429500 CPU: 25135.1, 0.00845206/step Wall: 25135.1, 0.00845206/step, 10.7306 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45429500 1906.8882 10206.3047 6785.0208 88.0422 -67759.0434 -548.1850 0.0000 0.0000 21878.1006 -27442.8719 309.2182 -49320.9725 -27278.8953 309.1305 -247.1928 -228.6903 310604.4874 19.7620 19.2269 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 73.6463 -94.6284 167.899 -94.6284 -100.621 -194.861 167.899 -194.861 330.753 GPRESSURE: 45430000 -103.732 -108.791 53.2475 -125.42 0.586828 -120.87 89.4657 -209.653 486.551 PRESSAVG: 45430000 -2.91165 32.4643 -63.231 32.4643 25.3099 -22.3226 -63.231 -22.3226 22.7364 GPRESSAVG: 45430000 -1.62453 30.8813 -63.5132 31.922 26.8953 -22.711 -67.1529 -20.4477 23.1373 TIMING: 45430000 CPU: 25139.4, 0.00852534/step Wall: 25139.4, 0.00852534/step, 10.8224 hours remaining, 3874.980469 MB of memory 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 1818.5832 10470.1519 6845.0529 94.7511 -67746.9541 -613.7951 0.0000 0.0000 22069.3169 -27062.8934 311.9208 -49132.2102 -26893.6978 309.9461 101.2593 127.8020 311042.9674 15.0449 16.1360 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45430000 LDB: ============= START OF LOAD BALANCING ============== 25143.9 LDB: ============== END OF LOAD BALANCING =============== 25143.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25143.9 LDB: ============= START OF LOAD BALANCING ============== 25144.2 LDB: Largest compute 2862 load 0.044527 is 14.8% of average load 0.301168 LDB: Average compute 0.010246 is 3.4% of average load 0.301168 LDB: TIME 25144.2 LOAD: AVG 0.301168 MAX 0.326508 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25144.2 LOAD: AVG 0.301168 MAX 0.326508 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25144.2 LOAD: AVG 0.301168 MAX 0.317344 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25144.2 LDB: =============== DONE WITH MIGRATION ================ 25144.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45430500 -221.874 251.497 168.4 251.497 -479.972 61.0093 168.4 61.0093 -295.711 GPRESSURE: 45430500 -302.077 250.908 96.0203 172.924 -397.366 138.679 -47.7548 -169.407 -219.556 PRESSAVG: 45430500 42.0317 25.8457 -24.7613 25.8457 -9.43823 21.8261 -24.7613 21.8261 15.3808 GPRESSAVG: 45430500 42.4725 25.075 -25.3839 26.1978 -9.6662 22.0852 -26.7161 21.6804 16.7267 TIMING: 45430500 CPU: 25143.6, 0.00845056/step Wall: 25143.6, 0.00845056/step, 10.7263 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45430500 1910.5569 10491.5354 6870.9966 73.7442 -67589.3369 -905.1076 0.0000 0.0000 21987.3233 -27160.2882 310.7620 -49147.6114 -26990.9015 311.2282 -332.5191 -306.3330 309844.6632 15.9914 16.5110 PRESSURE: 45431000 -7.93387 93.1004 -386.267 93.1004 -319.767 436.777 -386.267 436.777 352.704 GPRESSURE: 45431000 21.3332 143.98 -398.811 -144.856 -230.47 291.805 -210.135 377.686 265.584 PRESSAVG: 45431000 5.46611 -57.6713 51.7977 -57.6713 -19.2993 -41.8029 51.7977 -41.8029 15.8851 GPRESSAVG: 45431000 6.44819 -56.6099 53.7548 -57.0878 -18.2697 -45.1773 51.3815 -40.5889 15.1726 TIMING: 45431000 CPU: 25147.8, 0.00842997/step Wall: 25147.8, 0.00842997/step, 10.699 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45431000 1903.1309 10378.0237 6845.4156 78.8023 -67583.1337 -658.8247 0.0000 0.0000 21962.8449 -27073.7411 310.4160 -49036.5860 -26903.9386 311.7538 8.3344 18.8156 311267.1155 0.6840 1.1170 PRESSURE: 45431500 -610.868 62.4248 136.819 62.4248 431.807 406.422 136.819 406.422 -198.683 GPRESSURE: 45431500 -449.55 44.3052 72.7919 17.6409 386.186 432.521 17.4287 337.012 -254.128 PRESSAVG: 45431500 -17.3588 -20.3673 34.2936 -20.3673 35.8273 -67.2586 34.2936 -67.2586 -7.80094 GPRESSAVG: 45431500 -17.6018 -19.5145 33.8649 -19.8667 34.5039 -67.3131 33.6909 -69.2189 -9.90782 TIMING: 45431500 CPU: 25152.1, 0.00843298/step Wall: 25152.1, 0.00843298/step, 10.7017 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45431500 1896.7366 10335.2292 6856.8929 70.4672 -67820.7595 -475.6471 0.0000 0.0000 22007.5953 -27129.4853 311.0485 -49137.0806 -26955.7488 310.4986 -125.9149 -105.8307 310110.1259 3.5559 2.3314 LDB: ============= START OF LOAD BALANCING ============== 25157.4 LDB: ============== END OF LOAD BALANCING =============== 25157.4 LDB: =============== DONE WITH MIGRATION ================ 25157.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25157.8 LDB: Largest compute 2862 load 0.041355 is 13.7% of average load 0.301419 LDB: Average compute 0.010280 is 3.4% of average load 0.301419 LDB: TIME 25157.8 LOAD: AVG 0.301419 MAX 0.325911 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25157.8 LOAD: AVG 0.301419 MAX 0.325911 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25157.8 LOAD: AVG 0.301419 MAX 0.317894 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25157.8 LDB: =============== DONE WITH MIGRATION ================ 25157.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45432000 -550.978 10.0267 -19.9136 10.0267 -120.882 -134.628 -19.9136 -134.628 -312.874 GPRESSURE: 45432000 -621.391 -77.7173 -71.1079 26.5545 29.1346 44.4144 -55.5789 -11.073 -425.114 PRESSAVG: 45432000 2.48399 -13.9107 -6.6565 -13.9107 24.2175 38.0765 -6.6565 38.0765 1.30677 GPRESSAVG: 45432000 1.34989 -13.5491 -5.58532 -13.0738 23.0592 36.3081 -7.32754 38.7882 1.58589 TIMING: 45432000 CPU: 25156.3, 0.00849466/step Wall: 25156.3, 0.00849466/step, 10.7788 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45432000 1884.7532 10439.1811 6822.3710 79.4228 -67462.8429 -823.5810 0.0000 0.0000 21839.5608 -27221.1349 308.6735 -49060.6958 -27045.7391 311.1023 -328.2449 -339.1234 311178.2601 9.3361 8.6650 PRESSURE: 45432500 171.607 -60.9439 -487.981 -60.9439 -27.7214 -453.29 -487.981 -453.29 -208.401 GPRESSURE: 45432500 290.89 74.1493 -383.429 41.616 -59.6876 -512.92 -223.756 -196.053 -267.783 PRESSAVG: 45432500 -7.40817 -34.8607 39.9612 -34.8607 -13.3958 -26.4636 39.9612 -26.4636 -4.97422 GPRESSAVG: 45432500 -7.92168 -32.2964 39.7533 -31.5319 -13.7776 -27.2571 41.5528 -26.5924 -5.33837 TIMING: 45432500 CPU: 25160.6, 0.00851918/step Wall: 25160.6, 0.00851918/step, 10.8087 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45432500 1857.1247 10280.3553 6857.2510 100.8344 -67410.6762 -768.1752 0.0000 0.0000 21919.1774 -27164.1087 309.7988 -49083.2860 -26986.6050 310.6335 -21.5050 -12.1936 310944.8187 -8.5927 -9.0125 PRESSURE: 45433000 -118.378 -27.4925 164.946 -27.4925 -36.5647 300.681 164.946 300.681 166.757 GPRESSURE: 45433000 7.51377 -23.209 204.228 -44.7085 43.5174 194.997 177.391 457.822 8.57281 PRESSAVG: 45433000 -7.09564 -33.0766 45.3822 -33.0766 -7.83953 51.2817 45.3822 51.2817 -12.9113 GPRESSAVG: 45433000 -5.06402 -31.2132 46.8994 -34.8079 -6.84202 51.7551 44.7728 50.9056 -12.752 TIMING: 45433000 CPU: 25164.8, 0.00851013/step Wall: 25164.8, 0.00851013/step, 10.796 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45433000 1810.3795 10326.5303 6837.8267 87.9090 -68137.9975 -539.2805 0.0000 0.0000 22234.6160 -27380.0165 314.2571 -49614.6324 -27199.9922 310.7717 3.9380 19.8680 309887.6977 -9.2822 -8.2194 PRESSURE: 45433500 -346.518 -63.0627 253.768 -63.0627 458.193 -315.338 253.768 -315.338 199.498 GPRESSURE: 45433500 -172.966 -64.648 398.241 139.99 571.684 -268.585 93.8259 -217.609 28.5358 PRESSAVG: 45433500 44.606 -21.8209 -16.9166 -21.8209 -3.84032 -16.6032 -16.9166 -16.6032 21.9086 GPRESSAVG: 45433500 46.275 -22.3632 -17.187 -23.2247 -6.13195 -14.2356 -16.7939 -15.0614 23.2989 TIMING: 45433500 CPU: 25169.1, 0.00844986/step Wall: 25169.1, 0.00844986/step, 10.7184 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45433500 1830.7789 10327.9033 6861.5514 82.4835 -67919.8228 -580.5033 0.0000 0.0000 21833.1264 -27564.4827 308.5826 -49397.6091 -27390.8552 309.2600 103.7244 142.4178 310984.2384 20.8915 21.1473 LDB: ============= START OF LOAD BALANCING ============== 25171 LDB: ============== END OF LOAD BALANCING =============== 25171 LDB: =============== DONE WITH MIGRATION ================ 25171 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25171.4 LDB: Largest compute 3238 load 0.040946 is 13.6% of average load 0.300583 LDB: Average compute 0.010249 is 3.4% of average load 0.300583 LDB: TIME 25171.4 LOAD: AVG 0.300583 MAX 0.335444 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25171.4 LOAD: AVG 0.300583 MAX 0.335444 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25171.4 LOAD: AVG 0.300583 MAX 0.31696 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25171.4 LDB: =============== DONE WITH MIGRATION ================ 25171.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45434000 -418.279 -280.207 -400.134 -280.207 936.278 17.2156 -400.134 17.2156 741.876 GPRESSURE: 45434000 -287.278 -387.534 -277.257 -39.8577 857.341 303.307 -286.309 11.8271 831.594 PRESSAVG: 45434000 -15.4823 -11.9863 -14.667 -11.9863 -2.38281 59.9605 -14.667 59.9605 6.51402 GPRESSAVG: 45434000 -15.7462 -12.0871 -14.2979 -12.5795 -1.86701 58.8408 -12.3579 61.4231 6.82778 TIMING: 45434000 CPU: 25173.3, 0.00843001/step Wall: 25173.3, 0.00843001/step, 10.6921 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45434000 1807.0175 10304.0522 6902.1633 85.6815 -68066.4985 -459.0364 0.0000 0.0000 22091.3655 -27335.2549 312.2325 -49426.6204 -27158.9074 308.6332 419.9579 467.2189 310415.7423 -3.7837 -3.5951 PRESSURE: 45434500 762.129 -186.123 -130.793 -186.123 -48.0555 -276.988 -130.793 -276.988 -19.9698 GPRESSURE: 45434500 681.323 -129.524 -248.57 -41.0897 49.9881 -145.44 -5.46721 -206.257 -9.44526 PRESSAVG: 45434500 43.4427 36.9333 -33.4839 36.9333 -42.792 13.2503 -33.4839 13.2503 -16.7122 GPRESSAVG: 45434500 44.5346 36.9417 -35.1297 36.5835 -43.8771 13.6481 -35.8875 12.887 -16.2968 TIMING: 45434500 CPU: 25177.5, 0.00845587/step Wall: 25177.5, 0.00845587/step, 10.7237 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45434500 1946.9608 10401.5740 6844.4182 78.1015 -68171.2582 -441.5996 0.0000 0.0000 22092.2373 -27249.5660 312.2448 -49341.8033 -27080.9362 310.9775 231.3678 240.6219 310917.5008 -5.3539 -5.2131 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 -216.334 -187.9 129.378 -187.9 270.131 -13.5217 129.378 -13.5217 -805.909 GPRESSURE: 45435000 -279.015 -200.641 73.5448 -179.018 300.98 176.135 118.37 4.23799 -725.445 PRESSAVG: 45435000 -18.4431 3.38055 61.231 3.38055 35.3969 1.45501 61.231 1.45501 -7.93447 GPRESSAVG: 45435000 -18.9248 2.27612 63.6492 2.98491 34.9266 3.41831 62.1834 0.148174 -5.32739 TIMING: 45435000 CPU: 25181.7, 0.00847087/step Wall: 25181.7, 0.00847087/step, 10.7415 hours remaining, 3874.980469 MB of memory 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 1930.2415 10424.6162 6829.2325 79.2789 -67831.5294 -602.8185 0.0000 0.0000 21845.9820 -27324.9968 308.7643 -49170.9788 -27150.6366 309.7750 -250.7037 -234.4933 311472.8146 3.0064 3.5581 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45435000 LDB: ============= START OF LOAD BALANCING ============== 25184.5 LDB: ============== END OF LOAD BALANCING =============== 25184.5 LDB: =============== DONE WITH MIGRATION ================ 25184.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25184.9 LDB: Largest compute 3238 load 0.042670 is 14.2% of average load 0.299862 LDB: Average compute 0.010206 is 3.4% of average load 0.299862 LDB: TIME 25184.9 LOAD: AVG 0.299862 MAX 0.328969 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25184.9 LOAD: AVG 0.299862 MAX 0.328969 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25184.9 LOAD: AVG 0.299862 MAX 0.316133 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25184.9 LDB: =============== DONE WITH MIGRATION ================ 25184.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45435500 -128.961 -337.987 -330.036 -337.987 -347.773 -455.177 -330.036 -455.177 228.602 GPRESSURE: 45435500 -24.9187 -170.773 -468.516 -6.34136 -289.299 -305.749 -119.314 -362.723 194.75 PRESSAVG: 45435500 -13.5862 -14.4156 24.8361 -14.4156 39.4049 -16.2066 24.8361 -16.2066 -0.759978 GPRESSAVG: 45435500 -14.4512 -16.1169 23.8588 -15.6346 40.6558 -18.7748 24.8369 -12.8908 -2.48349 TIMING: 45435500 CPU: 25186, 0.0084469/step Wall: 25186, 0.0084469/step, 10.71 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45435500 1879.3620 10468.3440 6842.6043 84.5457 -67650.6819 -775.2794 0.0000 0.0000 21912.2109 -27238.8945 309.7003 -49151.1053 -27062.1609 310.7724 -82.7105 -39.8227 310695.0082 8.3529 7.9070 PRESSURE: 45436000 -317.055 273.018 -70.5172 273.018 -370.489 -204.828 -70.5172 -204.828 -149.281 GPRESSURE: 45436000 -382.495 42.0499 -77.9749 378.519 -419.98 -229.505 -12.4417 -244.869 4.18882 PRESSAVG: 45436000 34.6145 -29.0661 64.8157 -29.0661 -22.4994 -11.9541 64.8157 -11.9541 5.52359 GPRESSAVG: 45436000 36.9903 -28.23 65.5721 -29.5557 -24.2141 -11.642 66.4797 -12.5408 4.9725 TIMING: 45436000 CPU: 25190.2, 0.00847382/step Wall: 25190.2, 0.00847382/step, 10.7429 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45436000 1894.3978 10461.9329 6871.4969 80.4995 -67897.7286 -491.1757 0.0000 0.0000 21987.0224 -27093.5548 310.7577 -49080.5773 -26918.1226 310.7483 -278.9414 -266.0954 310886.2794 5.8796 5.9162 PRESSURE: 45436500 620.526 88.9251 225.537 88.9251 199 -164.918 225.537 -164.918 389.607 GPRESSURE: 45436500 816.046 41.0039 83.4343 -7.98862 251.157 -21.5305 83.5523 -390.27 186.747 PRESSAVG: 45436500 -20.7605 -17.5638 2.48557 -17.5638 5.49857 -23.6962 2.48557 -23.6962 -1.55676 GPRESSAVG: 45436500 -20.905 -14.7148 3.19884 -16.3646 6.8759 -24.0977 1.12465 -23.8294 -3.33555 TIMING: 45436500 CPU: 25194.4, 0.00849296/step Wall: 25194.4, 0.00849295/step, 10.766 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45436500 1937.2890 10343.4345 6920.3111 84.3815 -68167.6936 -438.8652 0.0000 0.0000 22072.2919 -27248.8509 311.9629 -49321.1428 -27071.0783 311.2603 403.0445 417.9834 309529.0183 -5.6062 -5.7882 LDB: ============= START OF LOAD BALANCING ============== 25198.1 LDB: ============== END OF LOAD BALANCING =============== 25198.1 LDB: =============== DONE WITH MIGRATION ================ 25198.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25198.4 LDB: Largest compute 468 load 0.042670 is 14.2% of average load 0.300925 LDB: Average compute 0.010245 is 3.4% of average load 0.300925 LDB: TIME 25198.4 LOAD: AVG 0.300925 MAX 0.331036 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25198.4 LOAD: AVG 0.300925 MAX 0.331036 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25198.4 LOAD: AVG 0.300925 MAX 0.317168 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25198.4 LDB: =============== DONE WITH MIGRATION ================ 25198.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45437000 211.785 331.33 -269.32 331.33 265.602 82.8054 -269.32 82.8054 407.381 GPRESSURE: 45437000 316.904 219.509 -314.524 349.544 302.677 117.26 -144.84 12.0504 319.182 PRESSAVG: 45437000 12.3707 -18.4064 79.1006 -18.4064 -20.6978 -29.0307 79.1006 -29.0307 -26.4031 GPRESSAVG: 45437000 10.998 -15.9503 76.9689 -21.1661 -21.131 -28.1362 78.8191 -29.9242 -24.9068 TIMING: 45437000 CPU: 25198.7, 0.00846399/step Wall: 25198.7, 0.00846399/step, 10.7281 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45437000 1847.7820 10358.3997 6892.6180 83.0183 -67832.8068 -505.1567 0.0000 0.0000 21944.1686 -27211.9768 310.1520 -49156.1455 -27042.1545 310.6751 294.9229 312.9209 311786.8898 -11.5767 -11.6800 PRESSURE: 45437500 144.18 79.367 303.483 79.367 -109.807 6.60829 303.483 6.60829 404.112 GPRESSURE: 45437500 37.7256 95.6881 474.196 202.822 -23.5361 -98.592 92.2376 -26.7552 516.716 PRESSAVG: 45437500 38.1009 -6.06989 -12.7887 -6.06989 -6.24394 40.3887 -12.7887 40.3887 -12.6845 GPRESSAVG: 45437500 37.7864 -7.18374 -11.829 -7.35398 -6.08501 41.4421 -15.2763 40.5742 -14.109 TIMING: 45437500 CPU: 25202.9, 0.008393/step Wall: 25202.9, 0.008393/step, 10.637 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45437500 1867.8701 10322.7368 6779.0083 94.4266 -67555.5345 -754.5241 0.0000 0.0000 22009.8188 -27236.1980 311.0799 -49246.0168 -27070.8211 310.0574 146.1619 176.9686 311211.6971 6.3908 5.8641 PRESSURE: 45438000 147.514 42.9759 387.129 42.9759 256.201 115.215 387.129 115.215 344.356 GPRESSURE: 45438000 27.6066 211.158 543.237 -129.755 349.885 101.787 232.363 56.094 422.664 PRESSAVG: 45438000 13.183 9.77872 -1.27996 9.77872 -4.52469 -34.8019 -1.27996 -34.8019 -26.2935 GPRESSAVG: 45438000 12.8468 8.34775 -0.983402 8.11509 -3.01542 -34.1887 -1.43432 -36.9822 -25.8173 TIMING: 45438000 CPU: 25207.1, 0.008381/step Wall: 25207.1, 0.008381/step, 10.6206 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45438000 1886.3682 10291.2277 6843.4627 101.2127 -67714.9055 -530.2250 0.0000 0.0000 21876.3843 -27246.4750 309.1940 -49122.8593 -27071.9880 310.7430 249.3569 266.7186 312504.0019 -5.8784 -5.3286 LDB: ============= START OF LOAD BALANCING ============== 25211.5 LDB: ============== END OF LOAD BALANCING =============== 25211.5 LDB: =============== DONE WITH MIGRATION ================ 25211.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25211.9 LDB: Largest compute 89 load 0.040844 is 13.6% of average load 0.299512 LDB: Average compute 0.010214 is 3.4% of average load 0.299512 LDB: TIME 25211.9 LOAD: AVG 0.299512 MAX 0.329586 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25211.9 LOAD: AVG 0.299512 MAX 0.329586 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25211.9 LOAD: AVG 0.299512 MAX 0.315874 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25211.9 LDB: =============== DONE WITH MIGRATION ================ 25211.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45438500 146.873 -405.724 -10.4064 -405.724 -218.509 -226.732 -10.4064 -226.732 71.8109 GPRESSURE: 45438500 152.205 -245.429 -20.3993 -279.469 -181.343 -195.925 -54.8196 -104.274 177.002 PRESSAVG: 45438500 -26.826 -6.5643 13.1973 -6.5643 29.6788 40.1006 13.1973 40.1006 -13.3581 GPRESSAVG: 45438500 -26.6475 -7.2 14.0754 -8.54241 28.1198 40.5328 12.2917 37.5324 -12.1668 TIMING: 45438500 CPU: 25211.3, 0.00843408/step Wall: 25211.3, 0.00843408/step, 10.6867 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45438500 1907.3436 10242.0698 6819.2435 89.2379 -68009.8525 -414.7411 0.0000 0.0000 22053.7859 -27312.9130 311.7013 -49366.6989 -27133.9770 310.8047 0.0581 49.2880 311947.9795 -3.5017 -3.5649 PRESSURE: 45439000 -518.429 332.485 -494.705 332.485 -177.327 102.828 -494.705 102.828 -155.843 GPRESSURE: 45439000 -464.88 362.375 -463.728 426.422 -188.247 229.305 -413.53 68.7519 -73.8071 PRESSAVG: 45439000 -8.90474 -2.35473 -40.4316 -2.35473 -6.19464 43.0231 -40.4316 43.0231 2.11731 GPRESSAVG: 45439000 -9.49842 -0.581808 -41.0325 -1.64326 -5.15296 42.9008 -37.6419 44.2085 1.4399 TIMING: 45439000 CPU: 25215.5, 0.00842699/step Wall: 25215.5, 0.00842699/step, 10.6765 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45439000 1906.1064 10450.4626 6840.9874 78.0977 -67653.1853 -696.9933 0.0000 0.0000 21806.3385 -27268.1860 308.2040 -49074.5245 -27095.1088 310.0538 -283.8662 -242.3113 312115.2244 -4.3274 -4.4038 PRESSURE: 45439500 185.273 201.851 -56.4117 201.851 -96.2052 78.759 -56.4117 78.759 832.778 GPRESSURE: 45439500 221.964 -21.1009 -180.645 148.237 65.3068 34.2739 -178.242 82.5941 677.696 PRESSAVG: 45439500 -6.12105 51.6515 46.3787 51.6515 12.6814 2.9816 46.3787 2.9816 -10.0014 GPRESSAVG: 45439500 -2.95295 49.5253 46.5093 50.936 9.59872 2.69046 46.5257 3.70555 -9.52179 TIMING: 45439500 CPU: 25219.7, 0.00842943/step Wall: 25219.7, 0.00842943/step, 10.6784 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45439500 1884.7709 10453.8514 6875.3976 78.7555 -68013.3842 -573.4273 0.0000 0.0000 22104.4506 -27189.5855 312.4174 -49294.0361 -27017.1946 310.5644 307.2818 321.6558 310138.5865 -1.1470 -0.9587 LDB: ============= START OF LOAD BALANCING ============== 25225.1 LDB: ============== END OF LOAD BALANCING =============== 25225.1 LDB: =============== DONE WITH MIGRATION ================ 25225.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25225.4 LDB: Largest compute 2970 load 0.044852 is 14.9% of average load 0.301031 LDB: Average compute 0.010253 is 3.4% of average load 0.301031 LDB: TIME 25225.4 LOAD: AVG 0.301031 MAX 0.325195 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25225.4 LOAD: AVG 0.301031 MAX 0.325195 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25225.4 LOAD: AVG 0.301031 MAX 0.317337 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25225.4 LDB: =============== DONE WITH MIGRATION ================ 25225.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45440000 WRITING COORDINATES TO RESTART FILE AT STEP 45440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45440000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45440000 10.897 -201.136 -115.324 -201.136 -299.879 109.578 -115.324 109.578 5.43297 GPRESSURE: 45440000 -73.3961 -241.849 -71.4427 -251.882 -39.3649 196.076 -34.9074 242.274 -161.68 PRESSAVG: 45440000 -1.1691 4.78036 10.341 4.78036 28.2338 41.378 10.341 41.378 -0.638796 GPRESSAVG: 45440000 -0.311655 6.3601 9.97748 5.54542 26.8095 41.5191 9.07701 41.2313 -0.07902 TIMING: 45440000 CPU: 25224, 0.00853519/step Wall: 25224, 0.00853519/step, 10.8112 hours remaining, 3874.980469 MB of memory 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 1821.0157 10308.3144 6931.3018 88.6423 -67806.2141 -619.6719 0.0000 0.0000 22111.8977 -27164.7142 312.5227 -49276.6119 -26986.1114 311.4001 -94.5165 -91.4804 309700.4400 8.8086 8.8063 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45440000 PRESSURE: 45440500 407.322 177.977 -350.747 177.977 -276.172 -125.109 -350.747 -125.109 -82.1813 GPRESSURE: 45440500 368.988 207.546 -398.981 136.605 -304.654 -176.275 -358.114 -16.0622 -12.276 PRESSAVG: 45440500 29.3697 -21.1746 14.992 -21.1746 -81.4143 41.6125 14.992 41.6125 5.05778 GPRESSAVG: 45440500 29.8214 -20.3426 15.665 -22.4887 -81.0689 40.0903 14.5667 43.633 4.50336 TIMING: 45440500 CPU: 25228.2, 0.00844782/step Wall: 25228.2, 0.00844782/step, 10.6994 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45440500 1833.4176 10348.1821 6958.4077 80.4989 -67633.4791 -801.6966 0.0000 0.0000 21935.0394 -27279.6299 310.0230 -49214.6694 -27102.8314 310.9025 16.3228 17.3526 310654.7544 -15.6623 -15.5814 PRESSURE: 45441000 -200.986 110.609 111.939 110.609 -316.849 -152.144 111.939 -152.144 366.275 GPRESSURE: 45441000 -203.858 48.1298 -3.48714 139.493 -224.123 -175.653 122.491 -100.931 364.366 PRESSAVG: 45441000 -1.0493 28.5225 -38.437 28.5225 9.12571 42.4383 -38.437 42.4383 4.13664 GPRESSAVG: 45441000 -0.89702 24.5712 -38.3735 30.5265 9.72622 43.493 -37.9122 42.3774 2.71352 TIMING: 45441000 CPU: 25232.4, 0.00842546/step Wall: 25232.4, 0.00842546/step, 10.6699 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45441000 1821.5266 10263.9071 6875.2701 80.5253 -67555.0750 -633.8572 0.0000 0.0000 21808.0837 -27339.6194 308.2286 -49147.7031 -27171.7488 310.0494 -50.5202 -21.2047 310711.7505 4.0710 3.8476 PRESSURE: 45441500 -113.228 -322.173 299.516 -322.173 366.69 -302.326 299.516 -302.326 175.71 GPRESSURE: 45441500 -128.039 -322.424 127.581 75.4649 366.943 -440.597 69.8993 -102.473 278.025 PRESSAVG: 45441500 29.8733 -23.399 -9.82437 -23.399 -33.05 2.53802 -9.82437 2.53802 18.2719 GPRESSAVG: 45441500 29.71 -22.3457 -10.2545 -24.7427 -33.1147 2.49103 -9.5068 4.30556 16.5182 TIMING: 45441500 CPU: 25236.6, 0.00841192/step Wall: 25236.6, 0.00841192/step, 10.6516 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45441500 1819.7666 10269.6978 6893.0659 74.0636 -67517.2169 -698.4713 0.0000 0.0000 22050.4605 -27108.6339 311.6543 -49159.0943 -26929.3401 309.7660 143.0572 172.3095 311784.4753 5.0317 4.3712 LDB: ============= START OF LOAD BALANCING ============== 25238.6 LDB: ============== END OF LOAD BALANCING =============== 25238.6 LDB: =============== DONE WITH MIGRATION ================ 25238.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25238.9 LDB: Largest compute 2970 load 0.045403 is 15.1% of average load 0.301035 LDB: Average compute 0.010239 is 3.4% of average load 0.301035 LDB: TIME 25238.9 LOAD: AVG 0.301035 MAX 0.325756 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25238.9 LOAD: AVG 0.301035 MAX 0.325756 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25238.9 LOAD: AVG 0.301035 MAX 0.317244 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25238.9 LDB: =============== DONE WITH MIGRATION ================ 25238.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45442000 -554.826 -74.4963 -164.464 -74.4963 -460.555 264.662 -164.464 264.662 138.844 GPRESSURE: 45442000 -519.311 -91.9449 -185.463 14.1716 -338.519 158.705 -169.909 362.72 12.0798 PRESSAVG: 45442000 0.133759 35.4083 -59.0821 35.4083 -19.5529 -12.5815 -59.0821 -12.5815 30.3464 GPRESSAVG: 45442000 -0.504719 34.8103 -58.3013 33.6713 -18.9393 -14.673 -59.6122 -9.91996 31.4485 TIMING: 45442000 CPU: 25240.8, 0.00846215/step Wall: 25240.8, 0.00846215/step, 10.714 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45442000 1890.8572 10392.3919 6880.9010 81.5926 -67560.5624 -836.0839 0.0000 0.0000 21953.5273 -27197.3763 310.2843 -49150.9036 -27030.7287 309.6737 -292.1792 -281.9168 311545.8508 3.6424 4.0015 PRESSURE: 45442500 -270.888 214.069 -244.845 214.069 -201.364 328.918 -244.845 328.918 -26.087 GPRESSURE: 45442500 -395.03 182.613 -61.9127 267.131 -127.03 364.319 -140.632 454.794 40.77 PRESSAVG: 45442500 1.41811 2.49524 -4.90369 2.49524 4.30116 72.1211 -4.90369 72.1211 23.067 GPRESSAVG: 45442500 2.22163 1.76316 -2.49573 4.12239 4.84696 73.4057 -5.24919 72.1578 22.8132 TIMING: 45442500 CPU: 25245.1, 0.00845725/step Wall: 25245.1, 0.00845725/step, 10.7066 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45442500 1825.7428 10219.0423 6905.4388 86.0186 -67588.8475 -766.7345 0.0000 0.0000 21996.5444 -27322.7952 310.8923 -49319.3396 -27146.4167 310.4915 -166.1131 -160.4299 311308.1691 9.5954 9.9606 PRESSURE: 45443000 -487.511 284.598 -120.408 284.598 -321.842 321.115 -120.408 321.115 322.543 GPRESSURE: 45443000 -447.02 183.421 -157.76 144.88 -218.476 271.788 -122.804 169.889 201.752 PRESSAVG: 45443000 -41.1346 -47.3078 -22.7363 -47.3078 16.4529 23.9458 -22.7363 23.9458 3.53979 GPRESSAVG: 45443000 -41.2316 -48.8532 -21.9139 -47.5399 15.927 23.6039 -23.2126 23.1072 5.7692 TIMING: 45443000 CPU: 25249.3, 0.00845848/step Wall: 25249.3, 0.00845849/step, 10.707 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45443000 1909.9530 10280.0739 6861.0758 84.3704 -67741.3600 -727.6745 0.0000 0.0000 22007.5593 -27326.0021 311.0480 -49333.5614 -27159.6232 309.7868 -162.2697 -154.5813 310380.0410 -7.0473 -6.5118 LDB: ============= START OF LOAD BALANCING ============== 25252.1 LDB: ============== END OF LOAD BALANCING =============== 25252.1 LDB: =============== DONE WITH MIGRATION ================ 25252.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25252.5 LDB: Largest compute 2970 load 0.044819 is 14.9% of average load 0.301198 LDB: Average compute 0.010261 is 3.4% of average load 0.301198 LDB: TIME 25252.5 LOAD: AVG 0.301198 MAX 0.333973 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25252.5 LOAD: AVG 0.301198 MAX 0.333973 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25252.5 LOAD: AVG 0.301198 MAX 0.317448 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25252.5 LDB: =============== DONE WITH MIGRATION ================ 25252.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45443500 314.296 85.4622 -315.839 85.4622 -129.07 -65.1376 -315.839 -65.1376 107.04 GPRESSURE: 45443500 299.466 8.33206 -151.05 -200.565 -78.6145 -86.6404 -186.368 -289.956 117.997 PRESSAVG: 45443500 4.54913 -68.594 7.99657 -68.594 13.6877 36.9178 7.99657 36.9178 -9.10136 GPRESSAVG: 45443500 4.57397 -68.2122 7.20805 -69.02 11.6438 35.1969 6.53347 36.3532 -9.52786 TIMING: 45443500 CPU: 25253.5, 0.00844721/step Wall: 25253.5, 0.00844721/step, 10.6916 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45443500 1842.8819 10250.5024 6807.0636 76.2640 -67615.0874 -661.3300 0.0000 0.0000 21911.9749 -27387.7305 309.6970 -49299.7054 -27215.3420 309.1596 97.4218 112.9494 311581.1467 3.0451 2.2300 PRESSURE: 45444000 -512.122 -136.48 -338.433 -136.48 250.298 -165.764 -338.433 -165.764 -41.7532 GPRESSURE: 45444000 -342.67 57.8332 -198.572 -45.2981 250.602 -72.2793 -257.958 30.9452 -89.2837 PRESSAVG: 45444000 54.7378 -47.509 -11.3031 -47.509 -76.2533 40.1164 -11.3031 40.1164 7.78782 GPRESSAVG: 45444000 57.2778 -47.3869 -10.3384 -44.4892 -76.292 40.9874 -9.67172 39.4884 7.2487 TIMING: 45444000 CPU: 25257.8, 0.0084684/step Wall: 25257.8, 0.0084684/step, 10.7172 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45444000 1891.1335 10398.9557 6822.6721 68.2773 -67851.9627 -616.5090 0.0000 0.0000 21995.8588 -27291.5743 310.8826 -49287.4331 -27123.7926 309.8728 -101.1924 -60.4506 310122.7348 -4.5759 -3.9218 PRESSURE: 45444500 225.874 420.351 -304.572 420.351 -173.28 -136.279 -304.572 -136.279 -6.02488 GPRESSURE: 45444500 311.469 375.709 -189.759 320.162 -217.627 171.263 -335.22 -72.3139 -48.8708 PRESSAVG: 45444500 -4.0355 6.81324 -37.2709 6.81324 -15.9483 -7.41878 -37.2709 -7.41878 -1.35154 GPRESSAVG: 45444500 -3.18939 5.36131 -38.2879 3.29532 -17.0847 -7.72469 -35.6909 -6.58491 -3.05006 TIMING: 45444500 CPU: 25262, 0.00845914/step Wall: 25262, 0.00845914/step, 10.7043 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45444500 1882.8802 10289.5870 6887.9851 82.5351 -67621.4532 -710.9476 0.0000 0.0000 21843.8968 -27345.5166 308.7348 -49189.4133 -27167.9347 310.9005 15.5228 14.9906 312438.6856 -7.1118 -7.7747 LDB: ============= START OF LOAD BALANCING ============== 25265.6 LDB: ============== END OF LOAD BALANCING =============== 25265.6 LDB: =============== DONE WITH MIGRATION ================ 25265.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25266 LDB: Largest compute 140 load 0.042973 is 14.4% of average load 0.299341 LDB: Average compute 0.010221 is 3.4% of average load 0.299341 LDB: TIME 25266 LOAD: AVG 0.299341 MAX 0.324265 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25266 LOAD: AVG 0.299341 MAX 0.324265 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25266 LOAD: AVG 0.299341 MAX 0.315434 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25266 LDB: =============== DONE WITH MIGRATION ================ 25266 Info: useSync: 1 useProxySync: 0 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 524.415 -243.618 61.244 -243.618 -73.5795 313.789 61.244 313.789 295.055 GPRESSURE: 45445000 428.467 -319.515 152.192 -405.346 198.967 396.213 55.0985 37.9296 196.94 PRESSAVG: 45445000 -16.1369 -25.4825 -19.0589 -25.4825 33.7022 18.3059 -19.0589 18.3059 -4.32709 GPRESSAVG: 45445000 -15.0537 -26.5221 -17.0136 -22.3836 33.7275 18.0887 -19.8706 19.5464 -4.61873 TIMING: 45445000 CPU: 25266.2, 0.0084405/step Wall: 25266.2, 0.0084405/step, 10.6796 hours remaining, 3874.980469 MB of memory 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 1863.6246 10362.2823 6857.3627 90.8827 -67716.8378 -505.1868 0.0000 0.0000 21890.1776 -27157.6947 309.3889 -49047.8724 -27004.0675 309.8309 248.6300 274.7913 311715.9895 4.4127 4.6850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45445000 PRESSURE: 45445500 -241.176 -247.453 93.5664 -247.453 -627.034 50.6432 93.5664 50.6432 221.042 GPRESSURE: 45445500 23.0565 -390.961 219.605 -428.826 -842.206 55.6026 111.704 -35.6111 188.76 PRESSAVG: 45445500 1.68817 -52.5877 -18.6848 -52.5877 18.9093 -8.95199 -18.6848 -8.95199 21.5636 GPRESSAVG: 45445500 1.68736 -50.2574 -20.3917 -55.7345 18.9294 -8.13445 -16.3621 -10.6241 21.9941 TIMING: 45445500 CPU: 25270.4, 0.00836328/step Wall: 25270.4, 0.00836328/step, 10.5807 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45445500 1833.4276 10347.6722 6836.7319 70.2348 -67500.1564 -600.7961 0.0000 0.0000 22218.1807 -26794.7053 314.0248 -49012.8860 -26617.1397 311.3386 -215.7226 -210.1300 313527.1518 14.0537 14.2036 PRESSURE: 45446000 306.885 160.455 -247.722 160.455 118.578 -145.321 -247.722 -145.321 -331.496 GPRESSURE: 45446000 325.235 178.101 -173.149 36.8737 113.303 -304.88 -426.441 -214.402 -342.614 PRESSAVG: 45446000 -27.2008 -31.1053 -3.14577 -31.1053 0.400881 -33.1112 -3.14577 -33.1112 3.46571 GPRESSAVG: 45446000 -27.8846 -30.414 -2.42543 -30.6331 0.767087 -35.8459 -4.05083 -29.0518 3.76178 TIMING: 45446000 CPU: 25274.6, 0.00837585/step Wall: 25274.6, 0.00837585/step, 10.5954 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45446000 1849.6319 10371.4025 6922.1212 76.8080 -67747.4373 -490.0378 0.0000 0.0000 22052.4794 -26965.0321 311.6829 -49017.5116 -26784.5617 311.8431 31.3225 31.9745 312046.3756 -7.7781 -7.7852 LDB: ============= START OF LOAD BALANCING ============== 25279.1 LDB: ============== END OF LOAD BALANCING =============== 25279.1 LDB: =============== DONE WITH MIGRATION ================ 25279.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25279.4 LDB: Largest compute 278 load 0.042161 is 14.1% of average load 0.299614 LDB: Average compute 0.010217 is 3.4% of average load 0.299614 LDB: TIME 25279.4 LOAD: AVG 0.299614 MAX 0.321259 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25279.4 LOAD: AVG 0.299614 MAX 0.321259 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25279.4 LOAD: AVG 0.299614 MAX 0.316064 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25279.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25279.4 PRESSURE: 45446500 -233.067 -92.3015 -478.734 -92.3015 -900.841 344.991 -478.734 344.991 -439.04 GPRESSURE: 45446500 -197.193 -143.831 -341.47 -94.4392 -842.614 168.779 -334.822 173.607 -456.111 PRESSAVG: 45446500 45.2388 1.69588 4.33923 1.69588 -49.2355 -13.3057 4.33923 -13.3057 -7.39163 GPRESSAVG: 45446500 46.7562 2.25898 5.13857 1.37084 -47.4525 -12.625 2.53078 -16.9209 -8.26416 TIMING: 45446500 CPU: 25278.8, 0.00840453/step Wall: 25278.8, 0.00840453/step, 10.6306 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45446500 1885.3128 10353.6968 6842.0829 82.5770 -67492.8933 -816.9445 0.0000 0.0000 21963.6246 -27182.5437 310.4270 -49146.1683 -27020.1457 310.3666 -524.3160 -498.6395 311892.8005 -3.7961 -2.9868 PRESSURE: 45447000 -147.448 131.427 -228.196 131.427 -94.5156 98.5051 -228.196 98.5051 197.461 GPRESSURE: 45447000 -61.8883 23.981 -163.794 -26.9546 -122.641 -1.85662 -204.632 212.069 227.193 PRESSAVG: 45447000 17.0245 -28.8244 13.2784 -28.8244 63.1335 -29.7643 13.2784 -29.7643 1.54466 GPRESSAVG: 45447000 18.0983 -27.7336 12.8266 -28.0554 62.4063 -27.2748 11.2514 -30.0612 1.01357 TIMING: 45447000 CPU: 25283, 0.00841444/step Wall: 25283, 0.00841444/step, 10.6419 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45447000 1881.7578 10409.1209 6845.0873 99.5652 -67771.8099 -604.3797 0.0000 0.0000 22246.9149 -26893.7434 314.4310 -49140.6584 -26723.0214 311.4884 -14.8344 14.2211 310872.2102 27.2342 27.1727 PRESSURE: 45447500 441.742 -21.9001 107.603 -21.9001 76.5275 237.788 107.603 237.788 434.003 GPRESSURE: 45447500 377.025 -143.183 88.8761 28.952 190.445 315.651 -155.258 95.2357 428.356 PRESSAVG: 45447500 -18.0006 -27.4087 -29.0958 -27.4087 43.3557 -57.0366 -29.0958 -57.0366 -11.5982 GPRESSAVG: 45447500 -18.5555 -26.5496 -28.5182 -28.5371 46.1946 -58.1531 -28.8926 -57.025 -11.6459 TIMING: 45447500 CPU: 25287.2, 0.00845186/step Wall: 25287.2, 0.00845186/step, 10.6881 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45447500 1846.2378 10369.3408 6835.8769 87.6665 -67707.2558 -661.9199 0.0000 0.0000 22123.2527 -27106.8009 312.6831 -49230.0536 -26930.2390 312.0830 317.4243 331.9418 310676.8076 4.5856 5.3311 LDB: ============= START OF LOAD BALANCING ============== 25292.6 LDB: ============== END OF LOAD BALANCING =============== 25292.6 LDB: =============== DONE WITH MIGRATION ================ 25292.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25292.9 LDB: Largest compute 2961 load 0.041483 is 13.9% of average load 0.298767 LDB: Average compute 0.010201 is 3.4% of average load 0.298767 LDB: TIME 25292.9 LOAD: AVG 0.298767 MAX 0.320895 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25292.9 LOAD: AVG 0.298767 MAX 0.320895 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25292.9 LOAD: AVG 0.298767 MAX 0.315101 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25292.9 LDB: =============== DONE WITH MIGRATION ================ 25292.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45448000 -110.004 250.68 628.164 250.68 -292.709 135.915 628.164 135.915 -131.992 GPRESSURE: 45448000 -123.399 219.094 641.105 163.76 -290.962 93.7128 416.517 -54.3891 -105.624 PRESSAVG: 45448000 -6.72645 -34.6057 26.0825 -34.6057 -0.435072 -10.7505 26.0825 -10.7505 25.7007 GPRESSAVG: 45448000 -5.39967 -36.2942 25.4897 -34.3454 -2.99884 -12.1996 25.9276 -10.9441 27.1603 TIMING: 45448000 CPU: 25291.4, 0.00844739/step Wall: 25291.4, 0.00844739/step, 10.6813 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45448000 1858.4939 10414.2377 6902.3508 89.1915 -67396.6213 -803.5480 0.0000 0.0000 22183.6083 -26752.2873 313.5362 -48935.8956 -26575.0311 312.8592 -178.2348 -173.3285 312417.4761 6.1797 6.2539 PRESSURE: 45448500 -502.305 191.305 67.4858 191.305 -459.964 11.6181 67.4858 11.6181 -96.5379 GPRESSURE: 45448500 -459.068 232.015 220.243 174.866 -414.186 -75.3852 -47.4352 -1.38822 -97.4716 PRESSAVG: 45448500 -27.2273 -42.4838 7.67686 -42.4838 -24.5703 -23.2824 7.67686 -23.2824 6.03892 GPRESSAVG: 45448500 -27.1503 -42.9892 7.81017 -43.4031 -23.964 -23.7047 8.7106 -24.2289 5.53554 TIMING: 45448500 CPU: 25295.6, 0.00839448/step Wall: 25295.6, 0.00839448/step, 10.6132 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45448500 1933.4735 10345.3286 6873.8706 78.2861 -67414.2400 -785.9001 0.0000 0.0000 22092.1361 -26877.0451 312.2434 -48969.1812 -26704.8843 312.7360 -352.9356 -323.5751 311257.3610 -15.2529 -15.1929 PRESSURE: 45449000 196.174 -82.1131 277.72 -82.1131 -381.838 -31.6221 277.72 -31.6221 -13.7938 GPRESSURE: 45449000 163.668 -226.114 174.176 -206.533 -130.664 -49.5187 248.821 84.9459 -124.803 PRESSAVG: 45449000 -47.0627 -26.2117 4.95996 -26.2117 82.7773 1.56507 4.95996 1.56507 0.824547 GPRESSAVG: 45449000 -46.2626 -26.3994 7.31279 -26.8353 82.5166 1.07482 5.16645 2.53572 -0.563045 TIMING: 45449000 CPU: 25299.9, 0.00847357/step Wall: 25299.9, 0.00847357/step, 10.712 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45449000 1859.6623 10399.5056 6837.3078 78.3786 -67868.3382 -657.0686 0.0000 0.0000 22058.4343 -27292.1182 311.7670 -49350.5525 -27116.0474 311.3550 -66.4860 -30.5996 310698.5444 12.1797 11.8970 PRESSURE: 45449500 208.278 520.555 86.852 520.555 453.644 -55.9099 86.852 -55.9099 68.4262 GPRESSURE: 45449500 324.05 428.745 105.85 439.11 563.154 -174.496 267.811 -201.796 -48.4914 PRESSAVG: 45449500 0.915664 -44.4612 0.596426 -44.4612 -0.562388 13.2492 0.596426 13.2492 -6.10487 GPRESSAVG: 45449500 -0.638623 -47.5731 0.451493 -43.5453 0.574188 15.22 2.77412 14.3357 -6.39342 TIMING: 45449500 CPU: 25304.1, 0.00845563/step Wall: 25304.1, 0.00845563/step, 10.6882 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45449500 1891.0382 10379.3030 6864.9179 92.0457 -67920.9146 -586.6729 0.0000 0.0000 21977.2903 -27302.9925 310.6202 -49280.2828 -27133.3729 310.8652 243.4492 279.5710 310125.3407 -1.9172 -2.1526 LDB: ============= START OF LOAD BALANCING ============== 25306.1 LDB: ============== END OF LOAD BALANCING =============== 25306.1 LDB: =============== DONE WITH MIGRATION ================ 25306.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25306.4 LDB: Largest compute 140 load 0.043962 is 14.6% of average load 0.300748 LDB: Average compute 0.010256 is 3.4% of average load 0.300748 LDB: TIME 25306.4 LOAD: AVG 0.300748 MAX 0.326315 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25306.4 LOAD: AVG 0.300748 MAX 0.326315 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25306.4 LOAD: AVG 0.300748 MAX 0.317196 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25306.4 LDB: =============== DONE WITH MIGRATION ================ 25306.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45450000 -353.666 -148.229 64.0007 -148.229 640.713 -152.016 64.0007 -152.016 -466.774 GPRESSURE: 45450000 -280.517 -236.557 207.644 -102.061 545.05 -133.122 49.986 -251.332 -368.165 PRESSAVG: 45450000 15.7142 -36.544 8.88872 -36.544 0.207644 -7.06336 8.88872 -7.06336 -31.1595 GPRESSAVG: 45450000 16.161 -35.6407 8.71675 -36.3362 -1.05311 -7.98355 9.33958 -9.99042 -30.3006 TIMING: 45450000 CPU: 25308.3, 0.00846411/step Wall: 25308.3, 0.00846411/step, 10.6977 hours remaining, 3874.980469 MB of memory 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 1843.1045 10473.3490 6817.9176 90.1726 -67787.8556 -727.5237 0.0000 0.0000 21972.5955 -27318.2401 310.5538 -49290.8356 -27152.5931 310.7162 -59.9091 -34.5440 311555.0016 -5.0792 -5.0643 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45450000 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: 45450500 -120.807 -79.1167 -121.695 -79.1167 -336.976 167.601 -121.695 167.601 -822.247 GPRESSURE: 45450500 -188.292 -65.9803 -168.857 -133.3 -360.925 241.924 -96.0607 4.72227 -678.3 PRESSAVG: 45450500 -60.16 -11.789 -42.8852 -11.789 -23.6572 -23.9904 -42.8852 -23.9904 -10.7286 GPRESSAVG: 45450500 -59.0532 -12.7658 -40.9554 -14.1173 -21.6734 -25.2472 -42.947 -23.4924 -10.2787 TIMING: 45450500 CPU: 25312.5, 0.00842037/step Wall: 25312.5, 0.00842037/step, 10.6412 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45450500 1857.8157 10337.9196 6837.0237 71.7714 -67557.7980 -791.7741 0.0000 0.0000 21845.1480 -27399.8937 308.7525 -49245.0417 -27231.8701 310.6497 -426.6765 -409.1724 312013.8859 -31.5152 -30.3351 PRESSURE: 45451000 -433.949 -93.3245 -256.209 -93.3245 237.253 -17.1886 -256.209 -17.1886 -603.694 GPRESSURE: 45451000 -463.378 -172.012 -355.431 121.026 309.191 146.096 -59.2447 -173.653 -660.187 PRESSAVG: 45451000 -78.3319 5.21503 -1.75932 5.21503 40.0661 -46.6922 -1.75932 -46.6922 -2.68758 GPRESSAVG: 45451000 -79.4002 3.12521 -0.0695613 8.74186 42.554 -48.0291 0.582576 -45.6719 -3.76268 TIMING: 45451000 CPU: 25316.7, 0.00842038/step Wall: 25316.7, 0.00842038/step, 10.6401 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45451000 1884.5538 10260.8417 6819.5802 86.9487 -67534.2116 -728.6563 0.0000 0.0000 22026.4881 -27184.4553 311.3155 -49210.9434 -27014.7193 310.7619 -266.7967 -271.4577 312010.0409 -13.6511 -13.5363 LDB: ============= START OF LOAD BALANCING ============== 25319.6 LDB: ============== END OF LOAD BALANCING =============== 25319.6 LDB: =============== DONE WITH MIGRATION ================ 25319.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25319.9 LDB: Largest compute 3258 load 0.042380 is 14.1% of average load 0.299523 LDB: Average compute 0.010223 is 3.4% of average load 0.299523 LDB: TIME 25319.9 LOAD: AVG 0.299523 MAX 0.321798 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25319.9 LOAD: AVG 0.299523 MAX 0.321798 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25319.9 LOAD: AVG 0.299523 MAX 0.315707 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25319.9 LDB: =============== DONE WITH MIGRATION ================ 25319.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45451500 -692.996 59.235 -180.557 59.235 -336.524 -270.441 -180.557 -270.441 95.8771 GPRESSURE: 45451500 -453.58 103.75 -187.017 200.408 -436.583 -113.621 -135.773 -223.162 -4.41557 PRESSAVG: 45451500 -85.5799 -66.6216 7.50962 -66.6216 87.3598 -17.8476 7.50962 -17.8476 25.2632 GPRESSAVG: 45451500 -87.0238 -66.591 6.26295 -67.1062 86.6679 -17.1816 7.58547 -18.8547 25.694 TIMING: 45451500 CPU: 25321, 0.00841515/step Wall: 25321, 0.00841515/step, 10.6323 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45451500 1890.9307 10375.0530 6876.8728 83.9002 -67571.4095 -644.1671 0.0000 0.0000 22067.5321 -26921.2878 311.8956 -48988.8199 -26742.0393 312.0263 -311.2142 -298.1931 312407.5493 9.0144 8.4460 PRESSURE: 45452000 417.997 -23.4764 3.57035 -23.4764 517.401 -421.005 3.57035 -421.005 366.145 GPRESSURE: 45452000 410.759 -165.333 -81.9275 -53.0792 507.729 -250.344 -93.2131 -481.709 459.912 PRESSAVG: 45452000 -36.3905 22.6397 49.979 22.6397 36.8083 -20.4971 49.979 -20.4971 -14.581 GPRESSAVG: 45452000 -35.1139 22.449 52.7581 23.6658 35.4545 -20.4574 49.5926 -19.2744 -13.7987 TIMING: 45452000 CPU: 25325.2, 0.0083869/step Wall: 25325.2, 0.0083869/step, 10.5955 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45452000 1812.8958 10441.1120 6816.7007 86.1322 -67642.5209 -404.4322 0.0000 0.0000 22007.6261 -26882.4864 311.0489 -48890.1125 -26718.1401 312.7096 433.8481 459.4667 313044.4577 -4.7210 -4.4860 PRESSURE: 45452500 110.7 -139.52 10.5687 -139.52 -154.349 123.27 10.5687 123.27 106.227 GPRESSURE: 45452500 108.395 -131.89 170.554 126.816 -55.5556 189.926 20.7923 285.614 48.8917 PRESSAVG: 45452500 -24.0899 31.2675 -68.5029 31.2675 31.5354 -15.5374 -68.5029 -15.5374 4.1303 GPRESSAVG: 45452500 -25.4111 32.4921 -69.4807 31.7961 30.3991 -13.7216 -69.6685 -15.2354 4.03813 TIMING: 45452500 CPU: 25329.4, 0.00842961/step Wall: 25329.4, 0.00842961/step, 10.6482 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45452500 1875.7683 10447.5634 6823.2900 90.6098 -67545.4511 -617.7849 0.0000 0.0000 22160.1079 -26765.8966 313.2040 -48926.0045 -26594.9427 313.1936 20.8592 33.9105 311754.6644 3.8586 3.0087 LDB: ============= START OF LOAD BALANCING ============== 25333 LDB: ============== END OF LOAD BALANCING =============== 25333 LDB: =============== DONE WITH MIGRATION ================ 25333 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25333.4 LDB: Largest compute 3258 load 0.042739 is 14.2% of average load 0.300772 LDB: Average compute 0.010284 is 3.4% of average load 0.300772 LDB: TIME 25333.4 LOAD: AVG 0.300772 MAX 0.326083 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25333.4 LOAD: AVG 0.300772 MAX 0.326083 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25333.4 LOAD: AVG 0.300772 MAX 0.317108 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25333.4 LDB: =============== DONE WITH MIGRATION ================ 25333.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45453000 -300.851 213.119 420.554 213.119 283.178 -258.304 420.554 -258.304 -413.889 GPRESSURE: 45453000 -397.594 204.324 411.463 182.012 410.854 -120.033 107.258 -229.065 -387.326 PRESSAVG: 45453000 42.8184 50.5079 12.8462 50.5079 13.9092 -51.8332 12.8462 -51.8332 -3.61315 GPRESSAVG: 45453000 45.9383 49.4093 14.0887 49.8232 15.0116 -49.5658 15.2784 -51.1177 -3.42438 TIMING: 45453000 CPU: 25333.6, 0.00843426/step Wall: 25333.6, 0.00843426/step, 10.6529 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45453000 1913.4965 10414.3793 6822.3135 72.1227 -67431.2599 -734.4049 0.0000 0.0000 21672.0173 -27271.3354 306.3055 -48943.3527 -27113.6217 312.1723 -143.8538 -124.6888 311068.7235 17.7048 19.1752 PRESSURE: 45453500 -130.89 -28.3091 19.5662 -28.3091 -543.314 307.047 19.5662 307.047 -256.324 GPRESSURE: 45453500 -203.844 -67.2325 38.0327 -59.9604 -270.289 307.659 14.9306 226.441 -443.311 PRESSAVG: 45453500 -70.3141 28.9481 -21.1703 28.9481 9.33601 -4.60075 -21.1703 -4.60075 -10.9386 GPRESSAVG: 45453500 -70.4755 31.6402 -20.7386 28.1893 7.8297 -4.19946 -22.046 -5.37876 -11.7336 TIMING: 45453500 CPU: 25337.8, 0.00840841/step Wall: 25337.8, 0.00840841/step, 10.6191 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45453500 1864.0397 10366.1969 6814.6617 72.1417 -67740.7354 -624.0680 0.0000 0.0000 22064.6073 -27183.1560 311.8543 -49247.7634 -27005.6749 310.1968 -310.1759 -305.8145 310125.8832 -23.9722 -24.7931 PRESSURE: 45454000 -291.541 160.844 -62.1062 160.844 699.988 -99.4298 -62.1062 -99.4298 158.783 GPRESSURE: 45454000 -185.825 161.156 30.1178 263.863 623.138 -205.594 -107.272 -55.9145 230.31 PRESSAVG: 45454000 -89.3635 1.26152 2.1119 1.26152 84.0571 -42.3881 2.1119 -42.3881 12.7356 GPRESSAVG: 45454000 -89.6201 1.24079 1.91876 -0.0965566 83.0607 -44.0974 0.969599 -40.5327 13.6107 TIMING: 45454000 CPU: 25342, 0.00842267/step Wall: 25342, 0.00842268/step, 10.636 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45454000 1886.8034 10382.2381 6816.8259 75.5367 -67753.3333 -553.6099 0.0000 0.0000 21864.4387 -27281.1005 309.0252 -49145.5391 -27122.1307 310.2471 189.0766 222.5410 310986.9911 2.4764 2.3505 LDB: ============= START OF LOAD BALANCING ============== 25346.5 LDB: ============== END OF LOAD BALANCING =============== 25346.5 LDB: =============== DONE WITH MIGRATION ================ 25346.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25346.8 LDB: Largest compute 1414 load 0.041968 is 14.0% of average load 0.300073 LDB: Average compute 0.010215 is 3.4% of average load 0.300073 LDB: TIME 25346.8 LOAD: AVG 0.300073 MAX 0.325995 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25346.8 LOAD: AVG 0.300073 MAX 0.325995 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25346.8 LOAD: AVG 0.300073 MAX 0.316177 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25346.8 LDB: =============== DONE WITH MIGRATION ================ 25346.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45454500 -730.921 -609.84 -243.418 -609.84 -340.409 237.917 -243.418 237.917 -311.309 GPRESSURE: 45454500 -778.621 -667.279 -260.005 -360.527 -39.2293 265.966 -76.169 181.217 -482.206 PRESSAVG: 45454500 -99.7192 -19.2868 24.0559 -19.2868 94.3589 -25.1963 24.0559 -25.1963 -15.6368 GPRESSAVG: 45454500 -100.831 -18.3678 24.4737 -18.5364 94.9737 -26.166 25.6069 -26.3459 -15.7259 TIMING: 45454500 CPU: 25346.2, 0.00845091/step Wall: 25346.2, 0.00845091/step, 10.6704 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45454500 1882.4896 10226.6427 6864.1761 89.4269 -67812.3415 -503.0943 0.0000 0.0000 22122.1431 -27130.5573 312.6675 -49252.7004 -26954.8802 311.0738 -460.8800 -433.3518 311518.3906 -6.9990 -7.1944 WRITING COORDINATES TO DCD FILE AT STEP 45455000 WRITING COORDINATES TO RESTART FILE AT STEP 45455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45455000 -24.1949 -43.1144 -185.948 -43.1144 -78.2407 50.4976 -185.948 50.4976 614.823 GPRESSURE: 45455000 35.9044 -28.7334 -434.439 26.4085 -7.21097 -22.06 -10.7307 56.596 519.791 PRESSAVG: 45455000 -111.663 15.0542 -43.9971 15.0542 79.2217 15.0735 -43.9971 15.0735 -28.3153 GPRESSAVG: 45455000 -113.563 14.2888 -41.8916 15.0722 79.128 15.6706 -43.3408 14.5572 -28.0437 TIMING: 45455000 CPU: 25350.5, 0.00848035/step Wall: 25350.5, 0.00848035/step, 10.7064 hours remaining, 3874.980469 MB of memory 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 1815.3611 10341.8128 6869.0960 85.8510 -67484.8666 -627.8148 0.0000 0.0000 21898.5628 -27101.9977 309.5075 -49000.5605 -26930.9851 310.6653 170.7959 182.8280 309734.5096 -20.2523 -20.8264 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45455000 PRESSURE: 45455500 -396.945 48.3849 -305.575 48.3849 43.5905 153.762 -305.575 153.762 584.26 GPRESSURE: 45455500 -344.502 -1.14255 -391.21 86.9482 148.155 92.1103 -190.392 123.324 441.121 PRESSAVG: 45455500 -119.792 -36.3562 7.18859 -36.3562 33.9217 2.50624 7.18859 2.50624 0.404232 GPRESSAVG: 45455500 -122.157 -37.2804 8.19136 -36.9852 33.9838 2.17867 4.43284 1.04565 0.220199 TIMING: 45455500 CPU: 25354.7, 0.00845304/step Wall: 25354.7, 0.00845304/step, 10.6708 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45455500 1849.5611 10409.0145 6806.1314 80.5529 -67456.9503 -779.7805 0.0000 0.0000 21845.4860 -27245.9848 308.7573 -49091.4708 -27080.0433 310.4066 76.9687 81.5913 311978.7844 -28.4886 -29.3177 LDB: ============= START OF LOAD BALANCING ============== 25360 LDB: ============== END OF LOAD BALANCING =============== 25360 LDB: =============== DONE WITH MIGRATION ================ 25360 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25360.4 LDB: Largest compute 145 load 0.042318 is 14.1% of average load 0.300485 LDB: Average compute 0.010238 is 3.4% of average load 0.300485 LDB: TIME 25360.4 LOAD: AVG 0.300485 MAX 0.329798 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25360.4 LOAD: AVG 0.300485 MAX 0.329798 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25360.4 LOAD: AVG 0.300485 MAX 0.316825 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25360.4 LDB: =============== DONE WITH MIGRATION ================ 25360.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45456000 -99.8055 188.292 375.348 188.292 68.2241 -144.486 375.348 -144.486 258.417 GPRESSURE: 45456000 68.9656 -30.9304 273.416 -52.1798 -31.9072 -230.676 223.454 -119.472 259.551 PRESSAVG: 45456000 -51.0468 10.6586 36.9075 10.6586 26.1953 0.727794 36.9075 0.727794 -36.9435 GPRESSAVG: 45456000 -50.9814 10.3393 36.428 11.387 27.1513 2.938 38.2309 1.29577 -36.4802 TIMING: 45456000 CPU: 25358.9, 0.00845345/step Wall: 25358.9, 0.00845345/step, 10.6701 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45456000 1862.0485 10358.8822 6857.3901 85.6592 -67532.1367 -722.2768 0.0000 0.0000 21802.3098 -27288.1237 308.1470 -49090.4335 -27112.3575 310.3052 75.6117 98.8699 311388.8149 -20.5983 -20.1035 PRESSURE: 45456500 54.0623 554.52 168.069 554.52 -177.471 52.6478 168.069 52.6478 151.243 GPRESSURE: 45456500 100.711 473.305 228.275 328.604 -110.311 169.779 329.382 -69.328 51.126 PRESSAVG: 45456500 -62.5815 -55.0948 99.318 -55.0948 17.3935 25.0532 99.318 25.0532 -21.6418 GPRESSAVG: 45456500 -62.7044 -53.6877 99.3044 -55.3411 16.7113 23.332 100.298 23.8578 -20.986 TIMING: 45456500 CPU: 25363.1, 0.00845006/step Wall: 25363.1, 0.00845006/step, 10.6647 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45456500 1904.1829 10211.3372 6770.0897 74.4008 -67924.8912 -601.7701 0.0000 0.0000 22042.4040 -27524.2468 311.5405 -49566.6507 -27342.1398 309.9304 9.2781 13.8422 311733.8805 -22.2766 -22.3264 PRESSURE: 45457000 -669.81 25.6029 5.43122 25.6029 -414.856 42.218 5.43122 42.218 -110.899 GPRESSURE: 45457000 -556.002 176.158 0.587197 -85.5564 -506.124 -9.74127 117.875 20.8653 -57.1205 PRESSAVG: 45457000 2.29363 -11.9535 4.61949 -11.9535 -23.1539 35.8336 4.61949 35.8336 33.3449 GPRESSAVG: 45457000 1.3708 -12.2443 5.91479 -14.5648 -23.1009 37.4263 2.01533 31.9085 34.056 TIMING: 45457000 CPU: 25367.4, 0.00843484/step Wall: 25367.4, 0.00843485/step, 10.6443 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45457000 1854.9746 10309.6443 6835.7100 83.0843 -67681.7800 -822.8777 0.0000 0.0000 21785.2808 -27635.9637 307.9064 -49421.2445 -27465.8412 309.1203 -398.5217 -373.0823 311949.4185 4.1616 4.1086 PRESSURE: 45457500 -103.974 -372.148 -4.03509 -372.148 -174.672 280.717 -4.03509 280.717 414.222 GPRESSURE: 45457500 -2.64704 -140.072 -22.493 -24.4533 -214.463 233.335 32.5206 229.566 439.456 PRESSAVG: 45457500 -48.334 0.308859 27.1409 0.308859 27.7162 -0.783543 27.1409 -0.783543 -23.4489 GPRESSAVG: 45457500 -47.728 0.939121 25.8819 2.02901 27.7429 -0.346672 26.4774 -0.0992642 -22.6769 TIMING: 45457500 CPU: 25371.6, 0.00843982/step Wall: 25371.6, 0.00843982/step, 10.6494 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45457500 1902.5671 10411.7873 6873.6769 89.7349 -67819.6498 -634.1253 0.0000 0.0000 21972.4217 -27203.5873 310.5514 -49176.0090 -27022.9095 310.8201 45.1917 74.1150 310280.2966 -14.6889 -14.2206 LDB: ============= START OF LOAD BALANCING ============== 25373.6 LDB: ============== END OF LOAD BALANCING =============== 25373.6 LDB: =============== DONE WITH MIGRATION ================ 25373.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25373.9 LDB: Largest compute 98 load 0.041829 is 13.9% of average load 0.300787 LDB: Average compute 0.010261 is 3.4% of average load 0.300787 LDB: TIME 25373.9 LOAD: AVG 0.300787 MAX 0.323035 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25373.9 LOAD: AVG 0.300787 MAX 0.323035 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25373.9 LOAD: AVG 0.300787 MAX 0.317074 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25373.9 LDB: =============== DONE WITH MIGRATION ================ 25373.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45458000 -562.465 178.776 -4.14891 178.776 111.74 53.4392 -4.14891 53.4392 -494.783 GPRESSURE: 45458000 -582.84 123.065 41.8671 190.162 25.2693 165.154 -121.918 55.1344 -352.066 PRESSAVG: 45458000 50.9033 33.6746 20.2494 33.6746 -15.1494 -10.8529 20.2494 -10.8529 -21.3462 GPRESSAVG: 45458000 50.7619 34.7357 21.5527 34.0317 -16.7785 -10.9234 21.2237 -10.0418 -19.8889 TIMING: 45458000 CPU: 25375.8, 0.00849257/step Wall: 25375.8, 0.00849257/step, 10.7148 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45458000 1876.5519 10369.1885 6830.2937 77.9577 -67559.3754 -951.9186 0.0000 0.0000 21726.2065 -27631.0956 307.0714 -49357.3021 -27454.8869 310.3095 -315.1693 -303.2121 310930.5050 4.8026 4.6982 PRESSURE: 45458500 -3.72653 326.478 225.853 326.478 437.711 426.868 225.853 426.868 -25.9719 GPRESSURE: 45458500 315.208 104.073 170.754 373.644 444.818 297.841 315.19 320.635 -232.975 PRESSAVG: 45458500 6.23094 -16.9969 -1.26797 -16.9969 -27.8361 50.0747 -1.26797 50.0747 -10.3607 GPRESSAVG: 45458500 6.88441 -18.4573 -1.79768 -17.9746 -27.5386 52.157 -1.03832 49.5598 -9.97643 TIMING: 45458500 CPU: 25380, 0.00843149/step Wall: 25380, 0.00843149/step, 10.6366 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45458500 1830.4476 10440.8265 6854.1843 96.6653 -67843.1781 -607.9294 0.0000 0.0000 21967.1713 -27261.8125 310.4771 -49228.9838 -27097.9860 309.2246 136.0041 175.6837 310528.3026 -10.6553 -10.2102 PRESSURE: 45459000 1.939 87.9914 -77.5536 87.9914 77.0738 -333.264 -77.5536 -333.264 514.285 GPRESSURE: 45459000 33.7937 -116.596 -37.5117 4.05705 150.124 -70.6061 -271.109 -419.24 466.378 PRESSAVG: 45459000 61.2426 -10.4886 52.7824 -10.4886 -31.5888 23.2807 52.7824 23.2807 -28.6219 GPRESSAVG: 45459000 62.9531 -11.1532 51.8031 -10.6989 -31.3802 24.1642 53.3137 22.7816 -27.7196 TIMING: 45459000 CPU: 25384.3, 0.00843184/step Wall: 25384.3, 0.00843184/step, 10.6358 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45459000 1864.1908 10286.7592 6926.4020 66.2609 -67341.5986 -797.9073 0.0000 0.0000 21968.0950 -27027.7979 310.4902 -48995.8930 -26850.5083 310.4566 197.7659 216.7652 311502.7818 0.3440 1.2844 LDB: ============= START OF LOAD BALANCING ============== 25387.1 LDB: ============== END OF LOAD BALANCING =============== 25387.1 LDB: =============== DONE WITH MIGRATION ================ 25387.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25387.4 LDB: Largest compute 89 load 0.043705 is 14.6% of average load 0.300288 LDB: Average compute 0.010231 is 3.4% of average load 0.300288 LDB: TIME 25387.4 LOAD: AVG 0.300288 MAX 0.321808 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25387.4 LOAD: AVG 0.300288 MAX 0.321808 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25387.4 LOAD: AVG 0.300288 MAX 0.316757 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25387.4 LDB: =============== DONE WITH MIGRATION ================ 25387.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45459500 289.835 -56.7742 449.525 -56.7742 111.823 126.373 449.525 126.373 -350.021 GPRESSURE: 45459500 227.225 103.204 408.879 -106.717 208.106 101.454 366.617 133.784 -353.322 PRESSAVG: 45459500 -19.1336 -63.1296 -1.80373 -63.1296 28.1606 8.58456 -1.80373 8.58456 -0.963368 GPRESSAVG: 45459500 -19.8912 -60.9597 -1.3472 -61.077 28.8154 8.3934 -0.857436 11.1266 -0.18314 TIMING: 45459500 CPU: 25388.5, 0.00849165/step Wall: 25388.5, 0.00849165/step, 10.7101 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45459500 1837.4609 10289.1846 6813.7148 91.6573 -67696.0955 -597.7043 0.0000 0.0000 22227.5205 -27034.2617 314.1568 -49261.7822 -26861.5263 310.5024 17.2124 27.3363 311544.2809 2.6878 2.9137 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 -95.3553 -117.038 -55.2916 -117.038 29.3478 -146.719 -55.2916 -146.719 -240.722 GPRESSURE: 45460000 141.826 -145.327 -168.339 -242.711 -209.917 -251.576 -30.6176 14.7391 -260.76 PRESSAVG: 45460000 35.3757 -20.7133 29.0081 -20.7133 10.7613 4.4749 29.0081 4.4749 -21.6332 GPRESSAVG: 45460000 34.2785 -20.2577 28.9945 -23.0447 11.4873 2.39024 30.4699 5.37205 -22.1151 TIMING: 45460000 CPU: 25392.8, 0.00852043/step Wall: 25392.8, 0.00852043/step, 10.7452 hours remaining, 3874.980469 MB of memory 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 1916.7781 10373.0626 6858.6344 85.8662 -67637.3255 -586.1297 0.0000 0.0000 22039.2898 -26949.8242 311.4964 -48989.1140 -26782.4583 310.5168 -102.2431 -109.6172 312031.6375 8.1679 7.8836 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45460000 PRESSURE: 45460500 -82.7485 127.378 524.659 127.378 153.707 -158.852 524.659 -158.852 -40.7517 GPRESSURE: 45460500 120.227 90.8692 382.137 219.334 64.3405 -259.914 735.883 -17.412 -61.9324 PRESSAVG: 45460500 22.4464 -51.146 103.223 -51.146 0.383419 -31.4925 103.223 -31.4925 6.97036 GPRESSAVG: 45460500 21.4718 -51.2976 105.366 -53.6422 -1.15459 -32.6485 104.065 -31.8552 7.14928 TIMING: 45460500 CPU: 25397, 0.00849249/step Wall: 25397, 0.00849249/step, 10.7088 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45460500 1884.4539 10399.8706 6831.7166 72.1633 -67509.9413 -550.5372 0.0000 0.0000 22074.2687 -26798.0054 311.9908 -48872.2740 -26624.5579 312.1294 10.0688 40.8785 312845.2937 9.9334 9.1555 LDB: ============= START OF LOAD BALANCING ============== 25400.7 LDB: ============== END OF LOAD BALANCING =============== 25400.7 LDB: =============== DONE WITH MIGRATION ================ 25400.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25401 LDB: Largest compute 3258 load 0.043589 is 14.5% of average load 0.300387 LDB: Average compute 0.010262 is 3.4% of average load 0.300387 LDB: TIME 25401 LOAD: AVG 0.300387 MAX 0.325375 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25401 LOAD: AVG 0.300387 MAX 0.325375 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25401 LOAD: AVG 0.300387 MAX 0.316725 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25401 LDB: =============== DONE WITH MIGRATION ================ 25401 Info: useSync: 1 useProxySync: 0 PRESSURE: 45461000 -688.604 115.428 386.712 115.428 130.474 -333.504 386.712 -333.504 -31.0738 GPRESSURE: 45461000 -660.222 193.894 406.302 79.917 155.509 -134.842 213.769 -281.1 -19.4477 PRESSAVG: 45461000 -2.67612 -24.4016 38.1607 -24.4016 41.376 29.4244 38.1607 29.4244 8.66581 GPRESSAVG: 45461000 -4.05937 -26.4059 39.1475 -23.0419 40.4273 29.722 36.7873 27.2159 10.4153 TIMING: 45461000 CPU: 25401.3, 0.00848864/step Wall: 25401.3, 0.00848864/step, 10.7028 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45461000 1854.3909 10372.2932 6879.7531 97.7674 -67611.3903 -694.1771 0.0000 0.0000 22274.3768 -26826.9859 314.8191 -49101.3627 -26651.3562 312.0174 -196.4013 -174.7202 311106.7680 15.7886 15.5944 PRESSURE: 45461500 766.813 -120.964 361.41 -120.964 -313.873 -138.668 361.41 -138.668 565.862 GPRESSURE: 45461500 620.225 -228.514 398.526 140.273 -194.078 -186.208 435.602 -157.712 641.735 PRESSAVG: 45461500 21.1884 -34.5582 4.15161 -34.5582 16.6527 -91.2159 4.15161 -91.2159 12.5697 GPRESSAVG: 45461500 22.3504 -33.3345 4.53568 -34.0133 15.6006 -92.3244 5.2446 -90.083 12.5611 TIMING: 45461500 CPU: 25405.5, 0.00847641/step Wall: 25405.5, 0.00847641/step, 10.6862 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45461500 1851.3021 10344.7873 6804.3558 79.2022 -67879.6487 -509.9448 0.0000 0.0000 22240.7074 -27069.2387 314.3432 -49309.9461 -26890.3395 311.2156 339.6008 355.9606 311436.0156 16.8036 16.8374 PRESSURE: 45462000 698.837 -335.681 306.861 -335.681 -386.928 -75.0641 306.861 -75.0641 356.321 GPRESSURE: 45462000 684.893 -138.483 313.754 -130.44 -274.39 70.0957 145.717 31.708 316.292 PRESSAVG: 45462000 -40.9415 -0.544064 7.7685 -0.544064 -48.4407 -26.4962 7.7685 -26.4962 -20.2755 GPRESSAVG: 45462000 -40.4226 -1.08334 6.93679 0.328573 -46.3748 -27.0496 7.66967 -26.9084 -20.6953 TIMING: 45462000 CPU: 25409.7, 0.00843868/step Wall: 25409.7, 0.00843868/step, 10.6374 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45462000 1859.4557 10337.4910 6860.2915 89.8393 -68084.1269 -586.4882 0.0000 0.0000 21933.2290 -27590.3086 309.9974 -49523.5377 -27418.2557 310.3333 222.7431 242.2651 311291.3177 -36.5526 -35.8309 LDB: ============= START OF LOAD BALANCING ============== 25414.2 LDB: ============== END OF LOAD BALANCING =============== 25414.2 LDB: =============== DONE WITH MIGRATION ================ 25414.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25414.6 LDB: Largest compute 140 load 0.042865 is 14.3% of average load 0.299281 LDB: Average compute 0.010246 is 3.4% of average load 0.299281 LDB: TIME 25414.6 LOAD: AVG 0.299281 MAX 0.331337 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25414.6 LOAD: AVG 0.299281 MAX 0.331337 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25414.6 LOAD: AVG 0.299281 MAX 0.315655 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25414.6 LDB: =============== DONE WITH MIGRATION ================ 25414.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45462500 -393.792 -429.75 88.1529 -429.75 129.268 52.1708 88.1529 52.1708 -93.4663 GPRESSURE: 45462500 -199.521 -408.732 1.95959 -147.808 129.352 49.1844 -45.7162 -107.12 -248.68 PRESSAVG: 45462500 -15.7406 0.0853469 44.4133 0.0853469 -27.3784 -17.2786 44.4133 -17.2786 -1.64935 GPRESSAVG: 45462500 -16.1617 -0.813294 44.5527 2.78947 -26.4702 -16.8086 46.9959 -17.051 0.144306 TIMING: 45462500 CPU: 25414, 0.00849668/step Wall: 25414, 0.00849668/step, 10.7094 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45462500 1797.7756 10373.8584 6855.3951 86.4098 -67990.8899 -560.9865 0.0000 0.0000 21887.1588 -27551.2787 309.3463 -49438.4375 -27377.4824 308.6297 -119.3300 -106.2830 310464.6626 -14.9228 -14.1625 PRESSURE: 45463000 -8.2801 -505.969 -92.5432 -505.969 -701.303 -300.859 -92.5432 -300.859 -208.465 GPRESSURE: 45463000 -39.0248 -238.272 -14.828 -733.143 -572.939 -399.994 -258.138 -321.968 -279.308 PRESSAVG: 45463000 -37.9665 -27.0148 63.5501 -27.0148 -37.5454 -12.9648 63.5501 -12.9648 -16.6338 GPRESSAVG: 45463000 -38.6369 -26.5628 63.8228 -26.0714 -37.1483 -13.9203 62.8734 -14.8363 -16.2841 TIMING: 45463000 CPU: 25418.2, 0.00843951/step Wall: 25418.2, 0.00843951/step, 10.6361 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45463000 1862.2068 10473.9178 6851.8836 76.0485 -67911.9778 -673.1856 0.0000 0.0000 21911.0558 -27410.0508 309.6840 -49321.1066 -27231.2835 309.4699 -306.0162 -297.0907 310722.9337 -30.7152 -30.6898 PRESSURE: 45463500 -5.38202 -132.906 80.0493 -132.906 469.04 373.436 80.0493 373.436 -116.577 GPRESSURE: 45463500 45.1758 -183.172 124.114 -210.973 525.628 287.32 159.671 398.569 -149.741 PRESSAVG: 45463500 3.96811 -28.6863 47.8132 -28.6863 -10.8715 36.9729 47.8132 36.9729 38.2629 GPRESSAVG: 45463500 5.24845 -28.3336 47.9628 -31.2481 -11.7699 36.8837 48.6246 39.6866 39.5777 TIMING: 45463500 CPU: 25422.4, 0.00841136/step Wall: 25422.4, 0.00841136/step, 10.5995 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45463500 1896.2840 10395.3728 6786.0852 90.8596 -68085.2848 -590.8871 0.0000 0.0000 22012.4466 -27495.1238 311.1171 -49507.5704 -27324.7808 310.1580 115.6935 140.3543 309970.4567 10.4532 11.0187 LDB: ============= START OF LOAD BALANCING ============== 25427.7 LDB: ============== END OF LOAD BALANCING =============== 25427.7 LDB: =============== DONE WITH MIGRATION ================ 25427.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25428.1 LDB: Largest compute 2961 load 0.040621 is 13.5% of average load 0.301318 LDB: Average compute 0.010247 is 3.4% of average load 0.301318 LDB: TIME 25428.1 LOAD: AVG 0.301318 MAX 0.321145 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25428.1 LOAD: AVG 0.301318 MAX 0.321145 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25428.1 LOAD: AVG 0.301318 MAX 0.317744 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25428.1 LDB: =============== DONE WITH MIGRATION ================ 25428.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45464000 -56.7823 41.3395 -167.139 41.3395 21.9921 7.60141 -167.139 7.60141 -209.639 GPRESSURE: 45464000 10.9414 76.4949 -146.176 -46.8311 172.322 -61.6501 10.3667 45.9596 -291.839 PRESSAVG: 45464000 10.3585 -122.029 7.70011 -122.029 -22.6274 -2.69311 7.70011 -2.69311 7.45914 GPRESSAVG: 45464000 10.8871 -124.244 8.0799 -122.239 -21.3517 -3.76469 5.89098 -1.98645 8.84817 TIMING: 45464000 CPU: 25426.6, 0.00843931/step Wall: 25426.6, 0.00843931/step, 10.6335 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45464000 1874.0215 10200.7486 6800.4571 79.2900 -68010.4104 -475.9787 0.0000 0.0000 21998.6059 -27533.2660 310.9214 -49531.8719 -27370.7256 310.2516 -81.4765 -36.1917 309788.0546 -1.6033 -0.5388 PRESSURE: 45464500 142.724 213.578 228.098 213.578 -218.858 82.8069 228.098 82.8069 29.525 GPRESSURE: 45464500 85.378 134.425 49.4901 223.981 -286.81 145.98 228.392 76.6331 190.787 PRESSAVG: 45464500 -67.2902 -44.6113 61.5008 -44.6113 13.3323 -6.2454 61.5008 -6.2454 2.96496 GPRESSAVG: 45464500 -67.1638 -46.0368 60.7947 -43.1997 12.3233 -5.13114 59.7355 -6.86844 3.29175 TIMING: 45464500 CPU: 25430.8, 0.0084057/step Wall: 25430.8, 0.0084057/step, 10.59 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45464500 1841.8683 10365.2370 6847.4440 66.5999 -67849.9201 -701.5959 0.0000 0.0000 22075.6768 -27354.6901 312.0107 -49430.3668 -27180.3733 309.9055 -15.5364 -3.5483 309706.8218 -16.9976 -17.1829 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 100.967 -203.503 279.293 -203.503 -462.139 -5.50523 279.293 -5.50523 72.1748 GPRESSURE: 45465000 295.845 -120.957 99.207 -254.032 -551.996 96.3076 228.41 52.7678 17.5657 PRESSAVG: 45465000 -5.43905 2.27255 66.4416 2.27255 2.61022 15.0414 66.4416 15.0414 9.7255 GPRESSAVG: 45465000 -5.25959 6.15581 67.0432 0.791141 3.096 14.5722 66.6223 15.9887 9.4819 TIMING: 45465000 CPU: 25435.1, 0.0085095/step Wall: 25435.1, 0.0085095/step, 10.7196 hours remaining, 3874.980469 MB of memory 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 1872.5741 10223.2371 6848.7565 79.5417 -67916.1229 -646.3276 0.0000 0.0000 22260.5890 -27277.7522 314.6242 -49538.3412 -27102.7186 310.1387 -96.3326 -79.5283 310810.8983 2.2989 2.4394 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45465000 PRESSURE: 45465500 -403.506 303.592 404.491 303.592 -247.5 -29.797 404.491 -29.797 -633.925 GPRESSURE: 45465500 -504.059 129.897 282.141 101.644 -154.605 73.6149 333.58 -80.7039 -572.7 PRESSAVG: 45465500 34.2049 -59.086 80.7278 -59.086 -14.1433 -17.0715 80.7278 -17.0715 -14.9593 GPRESSAVG: 45465500 32.9751 -60.3063 79.9972 -58.0725 -13.2004 -18.4526 81.3083 -15.6545 -13.3232 TIMING: 45465500 CPU: 25439.3, 0.00848354/step Wall: 25439.3, 0.00848354/step, 10.6857 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45465500 1913.7685 10299.5127 6819.0954 88.9398 -67862.3553 -573.6960 0.0000 0.0000 22114.9313 -27199.8035 312.5655 -49314.7349 -27027.1903 310.9303 -428.3102 -410.4547 310509.5714 1.7008 2.1505 LDB: ============= START OF LOAD BALANCING ============== 25441.3 LDB: ============== END OF LOAD BALANCING =============== 25441.3 LDB: =============== DONE WITH MIGRATION ================ 25441.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25441.6 LDB: Largest compute 3032 load 0.041038 is 13.6% of average load 0.300750 LDB: Average compute 0.010269 is 3.4% of average load 0.300750 LDB: TIME 25441.6 LOAD: AVG 0.30075 MAX 0.321763 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25441.6 LOAD: AVG 0.30075 MAX 0.321763 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25441.6 LOAD: AVG 0.30075 MAX 0.316405 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25441.6 LDB: =============== DONE WITH MIGRATION ================ 25441.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45466000 436.263 -238.189 141.747 -238.189 -213.824 -50.3706 141.747 -50.3706 199.025 GPRESSURE: 45466000 348.462 -181.449 -75.2878 -80.3728 -157.148 70.2321 236.97 -259.054 311.853 PRESSAVG: 45466000 11.1694 -2.97096 50.7126 -2.97096 5.10286 22.6237 50.7126 22.6237 3.04633 GPRESSAVG: 45466000 11.355 -3.95073 51.2699 -2.24303 4.47646 24.5442 48.3363 22 2.57227 TIMING: 45466000 CPU: 25443.5, 0.00843127/step Wall: 25443.5, 0.00843127/step, 10.6187 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45466000 1866.1948 10220.1871 6840.8602 82.4428 -67738.9163 -547.3965 0.0000 0.0000 21885.6011 -27391.0268 309.3243 -49276.6278 -27218.6314 310.1172 140.4880 167.7219 310096.9326 6.4395 6.1346 PRESSURE: 45466500 -457.964 -105.979 -449.156 -105.979 312.988 238.381 -449.156 238.381 520.134 GPRESSURE: 45466500 -439.661 -4.82216 -535.899 -116.785 410.392 124.252 -367.969 280.09 442.365 PRESSAVG: 45466500 -23.7906 -24.9213 13.2985 -24.9213 -48.0279 40.6347 13.2985 40.6347 20.8082 GPRESSAVG: 45466500 -20.2671 -24.7006 14.4715 -25.3458 -49.4164 39.5525 13.1616 39.1948 19.0367 TIMING: 45466500 CPU: 25447.7, 0.00842305/step Wall: 25447.7, 0.00842305/step, 10.6072 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45466500 1873.8517 10370.3085 6806.9130 85.2317 -68061.8635 -513.6598 0.0000 0.0000 21973.2469 -27465.9716 310.5630 -49439.2184 -27292.8882 309.9740 125.0523 137.6986 310032.9978 -17.0035 -16.8823 PRESSURE: 45467000 418.778 278.882 -164.48 278.882 -0.579009 -29.5458 -164.48 -29.5458 361.76 GPRESSURE: 45467000 289.999 265.981 -89.3568 108.397 198.161 -9.61043 -344.769 -24.0487 345.282 PRESSAVG: 45467000 -44.9841 -50.6135 -46.3359 -50.6135 1.58674 8.15543 -46.3359 8.15543 -5.18571 GPRESSAVG: 45467000 -47.5668 -49.9657 -47.341 -52.963 0.776504 9.07094 -46.6971 11.3747 -5.91431 TIMING: 45467000 CPU: 25451.9, 0.00839199/step Wall: 25451.9, 0.00839199/step, 10.5669 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45467000 1947.0456 10390.8009 6820.6668 73.2719 -68146.1201 -589.4367 0.0000 0.0000 21989.3371 -27514.4345 310.7904 -49503.7716 -27352.9610 310.1336 259.9866 277.8141 309954.6183 -16.1944 -17.5682 LDB: ============= START OF LOAD BALANCING ============== 25454.7 LDB: ============== END OF LOAD BALANCING =============== 25454.7 LDB: =============== DONE WITH MIGRATION ================ 25454.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25455.1 LDB: Largest compute 2865 load 0.041525 is 13.8% of average load 0.301360 LDB: Average compute 0.010269 is 3.4% of average load 0.301360 LDB: TIME 25455.1 LOAD: AVG 0.30136 MAX 0.323711 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25455.1 LOAD: AVG 0.30136 MAX 0.323711 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25455.1 LOAD: AVG 0.30136 MAX 0.317406 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25455.1 LDB: =============== DONE WITH MIGRATION ================ 25455.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45467500 -351.973 -45.157 -19.8909 -45.157 -342.232 -54.3684 -19.8909 -54.3684 -107.476 GPRESSURE: 45467500 -259.854 104.747 88.602 90.2375 -257.349 68.4193 -67.6052 96.91 -153.406 PRESSAVG: 45467500 4.38856 10.8608 1.47158 10.8608 32.9348 -62.2268 1.47158 -62.2268 11.9361 GPRESSAVG: 45467500 3.47978 9.78156 1.88661 12.2345 33.3968 -62.1974 1.96813 -62.7315 10.7387 TIMING: 45467500 CPU: 25456.1, 0.00842913/step Wall: 25456.1, 0.00842913/step, 10.6125 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45467500 1851.1515 10296.4532 6862.8747 85.3339 -67878.7780 -786.0643 0.0000 0.0000 21779.2563 -27789.7727 307.8212 -49569.0289 -27620.5958 309.8944 -267.2269 -223.5364 311220.6441 16.4198 15.8717 PRESSURE: 45468000 -506.556 101.779 41.1759 101.779 -487.622 285.719 41.1759 285.719 -68.0701 GPRESSURE: 45468000 -479.215 189.232 -21.4041 32.687 -385.387 164.787 -43.8875 189.163 -160.978 PRESSAVG: 45468000 46.8682 -12.9979 -13.3223 -12.9979 -28.7327 20.908 -13.3223 20.908 -28.1514 GPRESSAVG: 45468000 46.9047 -12.4042 -14.9129 -16.9093 -28.2898 18.0539 -13.8262 22.822 -28.6581 TIMING: 45468000 CPU: 25460.4, 0.00849263/step Wall: 25460.4, 0.00849263/step, 10.6913 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45468000 1896.4485 10280.0781 6876.3182 81.2967 -67860.7179 -655.8557 0.0000 0.0000 22094.9143 -27287.5178 312.2826 -49382.4321 -27119.0864 309.8622 -354.0826 -341.8600 310016.0682 -3.3386 -3.3477 PRESSURE: 45468500 -280.996 -222.4 434.079 -222.4 -318.436 -194.518 434.079 -194.518 -20.6387 GPRESSURE: 45468500 -290.941 -151.929 543.453 -215.489 -224.246 -116.668 268.465 -247.306 -79.7395 PRESSAVG: 45468500 33.7241 7.09308 43.2451 7.09308 1.9816 2.70691 43.2451 2.70691 -7.50632 GPRESSAVG: 45468500 33.7585 7.64511 43.6687 6.63416 1.14712 2.10034 44.95 4.49839 -7.07527 TIMING: 45468500 CPU: 25464.6, 0.00844318/step Wall: 25464.6, 0.00844318/step, 10.6279 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45468500 1896.6404 10352.8365 6858.7618 76.9499 -67616.5146 -757.5165 0.0000 0.0000 21923.1763 -27265.6662 309.8553 -49188.8425 -27093.1674 311.3606 -206.6901 -198.3088 310530.0279 9.3998 9.2768 LDB: ============= START OF LOAD BALANCING ============== 25468.3 LDB: ============== END OF LOAD BALANCING =============== 25468.3 LDB: =============== DONE WITH MIGRATION ================ 25468.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25468.6 LDB: Largest compute 3258 load 0.040998 is 13.7% of average load 0.300032 LDB: Average compute 0.010248 is 3.4% of average load 0.300032 LDB: TIME 25468.6 LOAD: AVG 0.300032 MAX 0.319226 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25468.6 LOAD: AVG 0.300032 MAX 0.319226 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25468.6 LOAD: AVG 0.300032 MAX 0.315949 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25468.6 LDB: =============== DONE WITH MIGRATION ================ 25468.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45469000 -265.699 373.88 -361.159 373.88 6.06609 -497.524 -361.159 -497.524 -451.116 GPRESSURE: 45469000 -334.882 428.401 -294.142 59.1883 113.909 -404.338 -319.915 -305.473 -460.772 PRESSAVG: 45469000 44.9652 3.75111 32.2522 3.75111 31.9439 -10.4803 32.2522 -10.4803 9.65379 GPRESSAVG: 45469000 44.1364 3.29238 30.8726 3.53686 33.5937 -9.99736 32.3322 -12.7594 9.82773 TIMING: 45469000 CPU: 25468.8, 0.00845058/step Wall: 25468.8, 0.00845058/step, 10.636 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45469000 1875.6770 10347.4347 6840.7046 95.6604 -67776.3133 -646.2514 0.0000 0.0000 21975.8165 -27287.2717 310.5993 -49263.0881 -27123.7609 311.7369 -236.9165 -227.2480 310310.9227 28.8543 29.1859 PRESSURE: 45469500 -277.384 1.20574 -76.4006 1.20574 286.922 7.29455 -76.4006 7.29455 -893.869 GPRESSURE: 45469500 -377.871 24.8225 -43.1657 -49.2474 234.935 127.81 -144.484 104.031 -733.833 PRESSAVG: 45469500 -56.9424 -2.59332 50.9516 -2.59332 27.2462 0.38768 50.9516 0.38768 -10.3716 GPRESSAVG: 45469500 -57.2992 -2.89922 50.2448 -2.89801 25.2233 1.20734 48.807 0.479503 -7.33859 TIMING: 45469500 CPU: 25473.1, 0.00847332/step Wall: 25473.1, 0.00847332/step, 10.6634 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45469500 1867.9765 10422.2638 6776.9609 77.9734 -67597.0395 -771.1670 0.0000 0.0000 21918.4148 -27304.6170 309.7880 -49223.0318 -27134.4648 310.1760 -294.7770 -292.2563 311059.0461 -13.3560 -13.1382 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 99.0148 -107.562 355.523 -107.562 39.8315 190.42 355.523 190.42 58.5948 GPRESSURE: 45470000 126.862 -421.96 234.782 -43.4116 24.5863 251.377 354.635 99.0599 95.8288 PRESSAVG: 45470000 -52.5074 5.65682 50.5877 5.65682 18.8969 26.6783 50.5877 26.6783 -7.95179 GPRESSAVG: 45470000 -52.6748 5.40556 48.3801 5.36932 19.0239 26.5861 51.0531 27.2808 -9.55929 TIMING: 45470000 CPU: 25477.3, 0.00844802/step Wall: 25477.3, 0.00844802/step, 10.6304 hours remaining, 3874.980469 MB of memory 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 1856.3393 10383.3970 6832.9640 69.4059 -67886.3888 -570.5785 0.0000 0.0000 22136.0446 -27178.8166 312.8639 -49314.8611 -27013.6251 310.9895 65.8137 82.4258 309689.6100 -13.8541 -14.4034 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45470000 LDB: ============= START OF LOAD BALANCING ============== 25481.8 LDB: ============== END OF LOAD BALANCING =============== 25481.8 LDB: =============== DONE WITH MIGRATION ================ 25481.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25482.1 LDB: Largest compute 128 load 0.044467 is 14.8% of average load 0.299986 LDB: Average compute 0.010222 is 3.4% of average load 0.299986 LDB: TIME 25482.1 LOAD: AVG 0.299986 MAX 0.321919 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25482.1 LOAD: AVG 0.299986 MAX 0.321919 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25482.1 LOAD: AVG 0.299986 MAX 0.316239 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25482.1 LDB: =============== DONE WITH MIGRATION ================ 25482.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45470500 416.725 110.625 -317.656 110.625 164.502 419.027 -317.656 419.027 132.645 GPRESSURE: 45470500 356.508 254.028 -277.566 89.9239 243.573 441.66 -329.762 480.178 158.546 PRESSAVG: 45470500 -10.3144 -28.1387 -7.14941 -28.1387 -35.7791 7.49306 -7.14941 7.49306 19.5559 GPRESSAVG: 45470500 -8.68381 -28.4881 -5.91241 -26.9576 -36.0933 7.5678 -8.43403 7.35349 17.2354 TIMING: 45470500 CPU: 25481.5, 0.00843247/step Wall: 25481.5, 0.00843247/step, 10.6097 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45470500 1880.2652 10351.1109 6798.5075 83.4505 -67752.1267 -645.9240 0.0000 0.0000 21851.0989 -27433.6178 308.8366 -49284.7167 -27253.4090 310.6368 237.9572 252.8756 310903.3689 -8.8458 -9.1806 PRESSURE: 45471000 542.269 37.4972 -483.329 37.4972 -105.677 534.326 -483.329 534.326 115.643 GPRESSURE: 45471000 386.419 -128.287 -372.054 -120.079 85.8351 406.682 -236.793 463.443 210.705 PRESSAVG: 45471000 -13.9991 -34.483 32.7011 -34.483 -4.52104 8.38968 32.7011 8.38968 -31.8293 GPRESSAVG: 45471000 -14.9055 -34.7841 32.8831 -37.1281 -3.96879 8.5743 31.0256 4.97654 -32.9633 TIMING: 45471000 CPU: 25485.7, 0.00836555/step Wall: 25485.7, 0.00836555/step, 10.5243 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45471000 1888.7229 10371.5224 6856.4592 79.0143 -67561.2958 -772.6017 0.0000 0.0000 22035.7681 -27102.4105 311.4467 -49138.1787 -26927.5582 309.8295 184.0787 227.6528 311371.7906 -16.7831 -17.2792 PRESSURE: 45471500 -341.752 28.5366 -99.8552 28.5366 -523.352 -64.3164 -99.8552 -64.3164 -578.302 GPRESSURE: 45471500 -464.129 36.9723 -3.43697 78.5893 -401.607 -16.8519 -201.599 4.22034 -517.998 PRESSAVG: 45471500 -27.4918 -52.5921 -6.99879 -52.5921 71.4764 161.46 -6.99879 161.46 39.5885 GPRESSAVG: 45471500 -29.1779 -52.7136 -7.8386 -50.549 71.6935 161.31 -7.47532 162.09 39.6048 TIMING: 45471500 CPU: 25489.9, 0.00842842/step Wall: 25489.9, 0.00842842/step, 10.6022 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45471500 1927.6059 10417.5126 6784.8131 85.1678 -67454.0451 -743.6385 0.0000 0.0000 21760.6953 -27221.8891 307.5589 -48982.5844 -27048.3775 311.2147 -481.1354 -461.2448 311885.4414 27.8577 27.3734 LDB: ============= START OF LOAD BALANCING ============== 25495.3 LDB: ============== END OF LOAD BALANCING =============== 25495.3 LDB: =============== DONE WITH MIGRATION ================ 25495.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25495.6 LDB: Largest compute 2942 load 0.045813 is 15.3% of average load 0.300218 LDB: Average compute 0.010232 is 3.4% of average load 0.300218 LDB: TIME 25495.6 LOAD: AVG 0.300218 MAX 0.322672 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25495.6 LOAD: AVG 0.300218 MAX 0.322672 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25495.6 LOAD: AVG 0.300218 MAX 0.316505 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25495.6 LDB: =============== DONE WITH MIGRATION ================ 25495.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45472000 -204.616 -169.973 -92.0663 -169.973 -277.312 0.580904 -92.0663 0.580904 -350.912 GPRESSURE: 45472000 -387.598 -294.647 -36.7448 -113.118 -124.333 -13.6891 -52.8644 128.011 -215.402 PRESSAVG: 45472000 4.01831 -127.971 -14.1357 -127.971 0.138861 60.0552 -14.1357 60.0552 36.469 GPRESSAVG: 45472000 3.7017 -126.432 -16.0046 -127.693 -1.72046 60.6334 -14.1938 60.1503 35.5447 TIMING: 45472000 CPU: 25494.1, 0.00845848/step Wall: 25494.1, 0.00845848/step, 10.6389 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45472000 1882.7715 10462.1777 6799.0762 90.0678 -67684.4782 -594.1268 0.0000 0.0000 21903.5656 -27140.9462 309.5782 -49044.5117 -26973.2947 310.9529 -277.6136 -242.4445 311137.4910 13.5421 12.5086 PRESSURE: 45472500 -163.78 5.53245 -87.6173 5.53245 -578.341 93.88 -87.6173 93.88 284.658 GPRESSURE: 45472500 -145.764 0.6218 121.006 92.1299 -483.166 218.742 -61.3251 238.838 141.26 PRESSAVG: 45472500 -11.3797 -123.544 22.0176 -123.544 35.4907 25.5419 22.0176 25.5419 2.61235 GPRESSAVG: 45472500 -13.305 -124.57 24.7804 -123.257 35.5624 25.7931 20.1169 24.5513 2.94489 TIMING: 45472500 CPU: 25498.3, 0.00840788/step Wall: 25498.3, 0.00840788/step, 10.5741 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45472500 1868.1527 10343.2764 6837.1957 80.4339 -67581.9581 -642.7075 0.0000 0.0000 21940.7037 -27154.9032 310.1031 -49095.6069 -26977.4017 310.7016 -152.4875 -162.5567 311701.4435 8.9078 8.4008 PRESSURE: 45473000 349.975 80.7403 -52.6932 80.7403 -252.042 11.9765 -52.6932 11.9765 -435.48 GPRESSURE: 45473000 466.029 57.8211 -13.821 -24.4931 -303.397 -15.124 8.81438 -55.5337 -460.971 PRESSAVG: 45473000 20.076 -130.347 -69.9257 -130.347 26.303 3.81228 -69.9257 3.81228 17.1334 GPRESSAVG: 45473000 19.9235 -128.798 -69.4375 -131.829 24.8085 5.29454 -70.0873 4.21321 16.3706 TIMING: 45473000 CPU: 25502.5, 0.00838177/step Wall: 25502.5, 0.00838177/step, 10.5401 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45473000 1892.8203 10390.3356 6831.4612 80.2008 -67753.2615 -547.5177 0.0000 0.0000 21879.4755 -27226.4858 309.2377 -49105.9613 -27059.4440 310.4279 -112.5156 -99.4461 311749.3478 21.1708 20.3675 PRESSURE: 45473500 -296.389 1.15025 -133.29 1.15025 -313.522 232.229 -133.29 232.229 -283.786 GPRESSURE: 45473500 -264.738 -125.495 -205.397 -60.856 -316.122 224.709 -39.2487 219.316 -230.993 PRESSAVG: 45473500 -24.7687 -15.3019 -5.2734 -15.3019 4.5131 40.7468 -5.2734 40.7468 -13.8191 GPRESSAVG: 45473500 -25.0511 -16.6291 -5.81587 -14.26 4.55635 41.9374 -4.75707 42.2404 -12.1924 TIMING: 45473500 CPU: 25506.7, 0.00840577/step Wall: 25506.7, 0.00840577/step, 10.5691 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45473500 1851.3385 10296.6242 6801.2405 83.5937 -68045.4558 -482.6307 0.0000 0.0000 22018.0905 -27477.1993 311.1968 -49495.2897 -27302.7844 309.4964 -297.8990 -270.6176 311667.2500 -11.3582 -10.8957 LDB: ============= START OF LOAD BALANCING ============== 25508.7 LDB: ============== END OF LOAD BALANCING =============== 25508.7 LDB: =============== DONE WITH MIGRATION ================ 25508.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25509 LDB: Largest compute 130 load 0.042066 is 14.0% of average load 0.299865 LDB: Average compute 0.010194 is 3.4% of average load 0.299865 LDB: TIME 25509 LOAD: AVG 0.299865 MAX 0.326826 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25509 LOAD: AVG 0.299865 MAX 0.326826 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25509 LOAD: AVG 0.299865 MAX 0.315558 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25509.1 LDB: =============== DONE WITH MIGRATION ================ 25509.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45474000 861.318 -25.1728 -601.631 -25.1728 262.473 -96.4325 -601.631 -96.4325 246.556 GPRESSURE: 45474000 834.221 43.796 -568.34 34.336 415.948 -184.43 -213.433 -124.641 251.58 PRESSAVG: 45474000 -50.4443 -26.2956 -18.6157 -26.2956 21.4147 11.3158 -18.6157 11.3158 4.48022 GPRESSAVG: 45474000 -51.7671 -23.0276 -18.2907 -28.4205 20.0971 11.6145 -18.1848 11.6491 5.01803 TIMING: 45474000 CPU: 25510.9, 0.00841908/step Wall: 25510.9, 0.00841908/step, 10.5847 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45474000 1859.2961 10205.2296 6823.4409 75.7752 -67780.2627 -605.4159 0.0000 0.0000 21777.0189 -27644.9180 307.7896 -49421.9369 -27481.1519 309.3043 456.7825 500.5827 309882.9563 -8.1831 -8.8840 PRESSURE: 45474500 337.335 -174.971 200.286 -174.971 -354.449 -415.966 200.286 -415.966 -66.2842 GPRESSURE: 45474500 228.443 -99.7955 324.867 -307.679 -83.1779 -253.539 53.0556 -59.9012 -128.081 PRESSAVG: 45474500 4.57445 5.48005 23.2778 5.48005 -52.8385 1.51552 23.2778 1.51552 -0.597557 GPRESSAVG: 45474500 4.55171 3.94243 22.1375 6.0909 -53.4438 2.13773 21.8971 1.31607 -1.13412 TIMING: 45474500 CPU: 25515.2, 0.00841602/step Wall: 25515.2, 0.00841602/step, 10.5796 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45474500 1888.3191 10258.5110 6780.2009 90.1608 -67937.6597 -589.3200 0.0000 0.0000 22156.3274 -27353.4605 313.1506 -49509.7878 -27177.8302 309.5775 -27.7995 5.7281 310142.6890 -16.2872 -16.6754 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 -94.9583 371.937 -67.2481 371.937 -194.208 -225.093 -67.2481 -225.093 -183.58 GPRESSURE: 45475000 -89.2468 428.759 18.7297 408.208 -295.18 -304.533 -276.989 -134.077 -100.972 PRESSAVG: 45475000 -81.2774 25.9203 6.44632 25.9203 -9.40274 -17.2002 6.44632 -17.2002 9.97191 GPRESSAVG: 45475000 -80.8574 24.8837 5.99999 24.6808 -8.55026 -19.898 6.27572 -17.8699 9.43022 TIMING: 45475000 CPU: 25519.4, 0.00845227/step Wall: 25519.4, 0.00845227/step, 10.624 hours remaining, 3874.980469 MB of memory 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 1890.1528 10388.9557 6819.6337 73.1919 -67918.1245 -610.8791 0.0000 0.0000 21900.3403 -27456.7293 309.5326 -49357.0696 -27284.3501 309.8134 -157.5820 -161.7993 310577.5533 -26.9027 -26.6591 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45475000 LDB: ============= START OF LOAD BALANCING ============== 25522.2 LDB: ============== END OF LOAD BALANCING =============== 25522.2 LDB: =============== DONE WITH MIGRATION ================ 25522.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25522.5 LDB: Largest compute 98 load 0.043578 is 14.5% of average load 0.300626 LDB: Average compute 0.010240 is 3.4% of average load 0.300626 LDB: TIME 25522.5 LOAD: AVG 0.300626 MAX 0.327497 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25522.5 LOAD: AVG 0.300626 MAX 0.327497 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25522.5 LOAD: AVG 0.300626 MAX 0.317098 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25522.5 LDB: =============== DONE WITH MIGRATION ================ 25522.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45475500 -269.588 423.474 395.132 423.474 98.1933 -415.329 395.132 -415.329 -78.5888 GPRESSURE: 45475500 -171.711 371.512 386.246 422.218 43.1589 -513.735 318.715 -102.334 -107.066 PRESSAVG: 45475500 0.303055 72.6366 -7.80603 72.6366 2.45555 9.02873 -7.80603 9.02873 -24.2647 GPRESSAVG: 45475500 1.44669 73.5765 -7.55254 71.1023 -0.402682 9.45124 -7.04776 8.93085 -24.2348 TIMING: 45475500 CPU: 25523.6, 0.00845761/step Wall: 25523.6, 0.00845761/step, 10.6296 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45475500 1825.0504 10260.5913 6826.6215 75.7969 -67738.8226 -521.7934 0.0000 0.0000 22005.6576 -27266.8983 311.0211 -49272.5559 -27088.9880 310.1353 -83.3278 -78.5391 310968.8301 -7.1687 -7.7303 PRESSURE: 45476000 -239.389 112.32 -232.592 112.32 -387.739 -120.687 -232.592 -120.687 -1070.83 GPRESSURE: 45476000 -229.155 19.5281 -272.443 47.0721 -309.251 -93.9798 -363.704 -113.927 -1117.29 PRESSAVG: 45476000 -16.2691 18.519 -6.16059 18.519 85.8335 -74.7128 -6.16059 -74.7128 19.9291 GPRESSAVG: 45476000 -16.0018 18.8542 -5.62934 17.7387 88.8003 -75.7585 -3.34072 -74.3411 19.2173 TIMING: 45476000 CPU: 25527.8, 0.00846181/step Wall: 25527.8, 0.00846181/step, 10.6337 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45476000 1827.6843 10311.0951 6823.4340 87.8194 -67569.2854 -832.8039 0.0000 0.0000 22148.5925 -27203.4640 313.0413 -49352.0564 -27026.0105 310.8754 -565.9845 -551.9003 311351.1510 29.8312 30.6719 PRESSURE: 45476500 122.089 292.835 134.958 292.835 85.948 59.151 134.958 59.151 203.039 GPRESSURE: 45476500 217.246 598.19 -31.9735 136.057 116.293 -37.3943 270.59 410.038 202.338 PRESSAVG: 45476500 22.2067 41.4282 -32.9845 41.4282 0.60092 13.3846 -32.9845 13.3846 19.344 GPRESSAVG: 45476500 21.285 42.4575 -32.2394 40.4477 3.07253 13.7635 -32.9424 17.2085 17.3149 TIMING: 45476500 CPU: 25532.1, 0.00846668/step Wall: 25532.1, 0.00846668/step, 10.6386 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45476500 1886.4627 10446.0899 6886.5158 79.9304 -67917.5090 -453.4896 0.0000 0.0000 22004.7134 -27067.2864 311.0078 -49071.9998 -26892.3932 311.0150 137.0254 178.6256 312181.5839 14.0506 13.8908 LDB: ============= START OF LOAD BALANCING ============== 25535.7 LDB: ============== END OF LOAD BALANCING =============== 25535.7 LDB: =============== DONE WITH MIGRATION ================ 25535.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25536.1 LDB: Largest compute 2970 load 0.044285 is 14.8% of average load 0.299388 LDB: Average compute 0.010210 is 3.4% of average load 0.299388 LDB: TIME 25536.1 LOAD: AVG 0.299388 MAX 0.324382 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25536.1 LOAD: AVG 0.299388 MAX 0.324382 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25536.1 LOAD: AVG 0.299388 MAX 0.315817 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25536.1 LDB: =============== DONE WITH MIGRATION ================ 25536.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45477000 -61.4794 -376.699 84.0401 -376.699 -710.007 -79.7273 84.0401 -79.7273 165.053 GPRESSURE: 45477000 -24.2755 -321.948 118.626 -491.398 -695.494 -136.291 112.697 -200.338 174.909 PRESSAVG: 45477000 25.4312 17.6403 8.44773 17.6403 -15.3632 36.1515 8.44773 36.1515 7.04661 GPRESSAVG: 45477000 26.5662 16.7153 9.90219 18.2799 -15.7062 34.9395 7.45634 35.8099 7.41052 TIMING: 45477000 CPU: 25536.3, 0.00846899/step Wall: 25536.3, 0.008469/step, 10.6404 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45477000 1876.1034 10489.0265 6810.2051 82.4053 -67817.4165 -565.7791 0.0000 0.0000 22082.7873 -27042.6680 312.1112 -49125.4553 -26866.3482 312.4899 -202.1445 -181.6201 312728.1880 5.7048 6.0902 PRESSURE: 45477500 -259.487 -131.218 368.697 -131.218 -122.448 12.6986 368.697 12.6986 168.572 GPRESSURE: 45477500 -137.019 -205.534 217.338 -11.4675 36.0686 -120.675 67.7902 110.942 -47.3243 PRESSAVG: 45477500 12.9458 -13.7148 46.5933 -13.7148 19.9154 11.8635 46.5933 11.8635 -11.325 GPRESSAVG: 45477500 10.9405 -13.2259 46.2837 -12.1049 22.0607 12.6215 45.7072 13.5578 -12.3305 TIMING: 45477500 CPU: 25540.5, 0.00844192/step Wall: 25540.5, 0.00844192/step, 10.6052 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45477500 1906.9950 10471.4078 6877.1104 74.0644 -67623.7542 -717.4848 0.0000 0.0000 21976.2068 -27035.4545 310.6048 -49011.6614 -26860.4241 311.5917 -71.1212 -49.4250 310465.4805 7.1788 6.8902 PRESSURE: 45478000 -771.132 -181.659 121.768 -181.659 -798.576 89.341 121.768 89.341 -1045.88 GPRESSURE: 45478000 -757.643 -228.412 105.675 -131.3 -861.846 10.7586 222.369 248.478 -973.126 PRESSAVG: 45478000 10.1605 -13.5499 9.68313 -13.5499 42.2512 -49.388 9.68313 -49.388 -19.0422 GPRESSAVG: 45478000 9.35455 -13.9334 9.81991 -15.1086 45.2234 -49.2983 10.7393 -47.2834 -17.5899 TIMING: 45478000 CPU: 25544.8, 0.00849957/step Wall: 25544.8, 0.00849957/step, 10.6764 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45478000 1905.9509 10367.7293 6844.7304 84.5666 -67466.4056 -773.8869 0.0000 0.0000 21934.7010 -27102.6142 310.0182 -49037.3152 -26929.9274 311.8224 -871.8614 -864.2052 312168.8058 11.1232 12.3293 LDB: ============= START OF LOAD BALANCING ============== 25549.3 LDB: ============== END OF LOAD BALANCING =============== 25549.3 LDB: =============== DONE WITH MIGRATION ================ 25549.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25549.6 LDB: Largest compute 2865 load 0.043023 is 14.3% of average load 0.300904 LDB: Average compute 0.010246 is 3.4% of average load 0.300904 LDB: TIME 25549.6 LOAD: AVG 0.300904 MAX 0.328016 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25549.6 LOAD: AVG 0.300904 MAX 0.328016 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25549.6 LOAD: AVG 0.300904 MAX 0.317069 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25549.6 LDB: =============== DONE WITH MIGRATION ================ 25549.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45478500 -324.66 -71.9009 -535.507 -71.9009 231.263 -195.55 -535.507 -195.55 -191.567 GPRESSURE: 45478500 -418.986 -21.1215 -448.614 -0.816143 295.155 -436.381 -392.427 -37.2811 -176.09 PRESSAVG: 45478500 55.5473 56.5557 38.6607 56.5557 -95.2196 -119.234 38.6607 -119.234 -33.2953 GPRESSAVG: 45478500 57.742 56.0749 40.3904 57.1698 -96.3591 -120.156 38.3374 -119.194 -32.8949 TIMING: 45478500 CPU: 25549, 0.00842731/step Wall: 25549, 0.00842731/step, 10.5845 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45478500 1894.2630 10324.2468 6859.7377 91.5260 -67892.1497 -598.6574 0.0000 0.0000 22042.7327 -27278.3008 311.5451 -49321.0336 -27102.2428 311.2371 -94.9879 -99.9736 312171.1706 -24.3225 -23.8374 PRESSURE: 45479000 -180.835 -12.394 88.1803 -12.394 -254.458 -16.7048 88.1803 -16.7048 -133.908 GPRESSURE: 45479000 -126.687 28.3135 -22.3592 5.92359 -159.648 -59.262 252.663 7.82078 -200.285 PRESSAVG: 45479000 32.5394 12.9202 51.2137 12.9202 -62.3243 -65.4275 51.2137 -65.4275 -18.9281 GPRESSAVG: 45479000 32.367 13.1553 49.7961 14.1429 -63.7779 -65.4799 53.5968 -65.7611 -18.1957 TIMING: 45479000 CPU: 25553.2, 0.00842965/step Wall: 25553.2, 0.00842965/step, 10.5862 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45479000 1887.1828 10372.1613 6871.1140 69.9467 -67854.2142 -609.9367 0.0000 0.0000 21920.8522 -27342.8940 309.8225 -49263.7461 -27178.6145 310.7386 -189.7336 -162.2067 311865.6006 -16.2377 -16.5356 PRESSURE: 45479500 -291.64 -486.289 -409.269 -486.289 -249.341 -150.608 -409.269 -150.608 -259 GPRESSURE: 45479500 -215.922 -533.839 -378.621 -425.397 -201.002 -161.653 -276.453 23.9936 -297.08 PRESSAVG: 45479500 33.3995 -18.0858 38.3773 -18.0858 -63.4289 -49.8591 38.3773 -49.8591 18.2647 GPRESSAVG: 45479500 34.3297 -19.4049 38.9987 -17.3209 -62.8339 -47.0317 35.3111 -50.6083 15.4821 TIMING: 45479500 CPU: 25557.4, 0.00840498/step Wall: 25557.4, 0.00840498/step, 10.5541 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45479500 1854.4054 10397.2425 6790.3304 88.5549 -67958.3935 -527.1373 0.0000 0.0000 21867.8909 -27487.1066 309.0739 -49354.9974 -27319.5919 309.8153 -266.6604 -238.0012 312851.0413 -3.9216 -4.3407 LDB: ============= START OF LOAD BALANCING ============== 25562.7 LDB: ============== END OF LOAD BALANCING =============== 25562.7 LDB: =============== DONE WITH MIGRATION ================ 25562.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25563.1 LDB: Largest compute 468 load 0.042980 is 14.3% of average load 0.299521 LDB: Average compute 0.010218 is 3.4% of average load 0.299521 LDB: TIME 25563.1 LOAD: AVG 0.299521 MAX 0.321073 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25563.1 LOAD: AVG 0.299521 MAX 0.321073 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25563.1 LOAD: AVG 0.299521 MAX 0.315737 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25563.1 LDB: =============== DONE WITH MIGRATION ================ 25563.1 Info: useSync: 1 useProxySync: 0 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: 45480000 554.841 77.9066 -206.726 77.9066 -460.068 -190.148 -206.726 -190.148 763.052 GPRESSURE: 45480000 695.424 1.06015 -193.351 182.276 -409.142 -97.3724 -133.944 -209.379 679.669 PRESSAVG: 45480000 -27.0057 -60.3998 11.0396 -60.3998 -1.28719 -4.08653 11.0396 -4.08653 4.39345 GPRESSAVG: 45480000 -28.4185 -58.5008 12.6619 -60.7584 -0.977435 -3.79378 10.9052 -4.10417 6.35259 TIMING: 45480000 CPU: 25561.6, 0.00846677/step Wall: 25561.6, 0.00846677/step, 10.6305 hours remaining, 3874.980469 MB of memory 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 1878.7713 10399.3168 6825.9229 77.4916 -67681.5949 -529.5633 0.0000 0.0000 21856.9885 -27172.6671 308.9199 -49029.6556 -27001.5741 310.0063 285.9417 321.9836 312070.3050 -7.9665 -7.6811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45480000 PRESSURE: 45480500 -624.333 -138.688 142.246 -138.688 -128.367 23.2703 142.246 23.2703 -354.641 GPRESSURE: 45480500 -500.996 -147.496 -34.7305 -220.878 -149.028 132.228 379.131 -65.7321 -421.42 PRESSAVG: 45480500 43.8485 -34.2423 -38.5271 -34.2423 -20.0651 -0.686345 -38.5271 -0.686345 19.7272 GPRESSAVG: 45480500 42.974 -34.3335 -38.0075 -36.5272 -20.5731 0.00380591 -39.0217 -2.18212 20.3421 TIMING: 45480500 CPU: 25565.8, 0.0084083/step Wall: 25565.8, 0.0084083/step, 10.5559 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45480500 1900.4730 10358.5780 6830.7880 93.6195 -67447.0417 -799.3956 0.0000 0.0000 21743.1884 -27319.7904 307.3114 -49062.9788 -27145.8249 310.9327 -369.1138 -357.1480 310917.4167 14.5035 14.2477 PRESSURE: 45481000 299.354 -406.273 314.621 -406.273 333.196 -150.006 314.621 -150.006 877.001 GPRESSURE: 45481000 328.322 -370.397 466.898 -189.023 424.85 -101.758 220.539 -357.489 898.411 PRESSAVG: 45481000 -30.8175 -94.7015 38.9727 -94.7015 -7.10733 -11.8394 38.9727 -11.8394 -8.12904 GPRESSAVG: 45481000 -28.9229 -94.5138 39.6598 -91.2104 -6.72927 -11.9275 42.3289 -12.2582 -9.81636 TIMING: 45481000 CPU: 25570.1, 0.00846098/step Wall: 25570.1, 0.00846098/step, 10.6209 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45481000 1855.1320 10288.4941 6814.7158 66.5130 -67942.7499 -529.0140 0.0000 0.0000 22037.1313 -27409.7778 311.4659 -49446.9091 -27244.4623 309.8627 503.1834 550.5279 311292.1030 -15.3513 -15.1562 PRESSURE: 45481500 58.6961 -167.743 -294.643 -167.743 -269.133 -377.282 -294.643 -377.282 200.999 GPRESSURE: 45481500 110.932 -35.2295 -166.507 -324.889 -103.878 -339.955 -467.053 -478.947 109.331 PRESSAVG: 45481500 2.92002 -68.0237 -32.3415 -68.0237 -13.9032 -62.9996 -32.3415 -62.9996 -14.4214 GPRESSAVG: 45481500 2.5589 -66.8585 -33.0244 -67.9944 -12.4355 -65.7143 -33.0552 -62.6988 -15.6569 TIMING: 45481500 CPU: 25574.3, 0.0084969/step Wall: 25574.3, 0.00849689/step, 10.6648 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45481500 1972.0967 10283.0177 6916.5103 85.2227 -67752.1277 -657.4360 0.0000 0.0000 21971.0570 -27181.6593 310.5321 -49152.7163 -27013.1092 310.4350 -3.1457 38.7948 311141.2444 -8.4682 -8.5112 LDB: ============= START OF LOAD BALANCING ============== 25576.3 LDB: ============== END OF LOAD BALANCING =============== 25576.3 LDB: =============== DONE WITH MIGRATION ================ 25576.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25576.6 LDB: Largest compute 2961 load 0.042896 is 14.3% of average load 0.300713 LDB: Average compute 0.010249 is 3.4% of average load 0.300713 LDB: TIME 25576.6 LOAD: AVG 0.300713 MAX 0.32439 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25576.6 LOAD: AVG 0.300713 MAX 0.32439 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25576.6 LOAD: AVG 0.300713 MAX 0.315704 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25576.6 LDB: =============== DONE WITH MIGRATION ================ 25576.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45482000 -13.4668 -64.5523 198.459 -64.5523 292.489 284.839 198.459 284.839 369.647 GPRESSURE: 45482000 -39.5231 -107.094 21.439 120.839 314.847 230.184 128.72 408.138 456.143 PRESSAVG: 45482000 -10.153 19.0787 -52.1874 19.0787 -6.12419 -77.2955 -52.1874 -77.2955 1.77744 GPRESSAVG: 45482000 -9.80685 15.6458 -51.8747 21.4055 -5.63436 -75.5867 -52.1031 -77.2135 3.39767 TIMING: 45482000 CPU: 25578.6, 0.00847183/step Wall: 25578.6, 0.00847183/step, 10.6321 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45482000 1879.5939 10471.2259 6830.9368 76.3351 -67789.8149 -493.9544 0.0000 0.0000 21955.5036 -27070.1739 310.3122 -49025.6775 -26899.9972 311.6295 216.2231 243.8225 310861.3987 -4.8333 -4.0145 PRESSURE: 45482500 195.55 149.906 356.97 149.906 -121.969 194.034 356.97 194.034 498.943 GPRESSURE: 45482500 199.003 -6.64569 2.85437 16.3682 8.67987 245.468 612.463 198.842 519.896 PRESSAVG: 45482500 59.969 31.5833 13.2857 31.5833 -9.96061 31.8374 13.2857 31.8374 9.21318 GPRESSAVG: 45482500 59.8072 31.9611 13.6682 30.7123 -10.7503 31.6405 12.8981 32.139 11.6202 TIMING: 45482500 CPU: 25582.8, 0.0084105/step Wall: 25582.8, 0.0084105/step, 10.554 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45482500 1853.3707 10444.5154 6826.8901 97.2403 -67423.0198 -727.1942 0.0000 0.0000 21951.1198 -26977.0777 310.2503 -48928.1975 -26805.1706 311.0658 190.8416 242.5265 311076.4142 19.7405 20.2257 PRESSURE: 45483000 -331.924 -95.5218 -18.3474 -95.5218 -180.356 -152.286 -18.3474 -152.286 171.163 GPRESSURE: 45483000 -304.241 -135.125 49.2151 -370.116 -136.685 -161.751 232.87 -65.7109 200.495 PRESSAVG: 45483000 34.9239 0.254569 -28.7618 0.254569 -32.7153 7.53013 -28.7618 7.53013 -5.94916 GPRESSAVG: 45483000 33.6622 -0.0303618 -29.7347 0.798096 -31.622 7.58474 -28.0971 6.88246 -6.6871 TIMING: 45483000 CPU: 25587, 0.0084765/step Wall: 25587, 0.0084765/step, 10.6357 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45483000 1853.3199 10388.1826 6859.3961 75.9609 -67380.8935 -706.6500 0.0000 0.0000 21867.5640 -27043.1201 309.0693 -48910.6840 -26858.7305 311.4205 -113.7054 -80.1436 312554.5997 -1.2469 -1.5490 LDB: ============= START OF LOAD BALANCING ============== 25589.8 LDB: ============== END OF LOAD BALANCING =============== 25589.8 LDB: =============== DONE WITH MIGRATION ================ 25589.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25590.2 LDB: Largest compute 89 load 0.044185 is 14.7% of average load 0.300382 LDB: Average compute 0.010240 is 3.4% of average load 0.300382 LDB: TIME 25590.2 LOAD: AVG 0.300382 MAX 0.324221 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25590.2 LOAD: AVG 0.300382 MAX 0.324221 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25590.2 LOAD: AVG 0.300382 MAX 0.316806 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25590.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25590.2 PRESSURE: 45483500 580.201 -134.685 264.768 -134.685 -204.655 -116.735 264.768 -116.735 6.42133 GPRESSURE: 45483500 588.002 -344.238 157.002 -221.289 -351.985 8.36559 92.9543 -147.633 209.588 PRESSAVG: 45483500 -5.15937 -0.696938 1.47568 -0.696938 0.629793 -25.133 1.47568 -25.133 -0.0552701 GPRESSAVG: 45483500 -5.41868 -1.30211 1.57877 1.53149 -1.47102 -24.1767 2.88883 -24.7257 1.08462 TIMING: 45483500 CPU: 25591.3, 0.00849908/step Wall: 25591.3, 0.00849908/step, 10.6628 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45483500 1819.9422 10433.6352 6865.0351 77.0960 -67506.0183 -582.8088 0.0000 0.0000 22084.7470 -26808.3716 312.1389 -48893.1186 -26634.2349 311.3298 127.3227 148.5351 312098.0408 -1.5283 -1.9350 PRESSURE: 45484000 114.132 317.716 -332.305 317.716 -4.87813 -320.872 -332.305 -320.872 -585.474 GPRESSURE: 45484000 90.3062 342.234 -370.626 160.792 80.3292 -123.697 -105.638 -148.868 -541.06 PRESSAVG: 45484000 4.98382 68.8194 -18.1364 68.8194 27.6135 -17.1178 -18.1364 -17.1178 -9.24723 GPRESSAVG: 45484000 5.20863 70.3632 -15.6068 68.9612 26.9818 -17.9488 -19.2901 -16.8075 -9.92781 TIMING: 45484000 CPU: 25595.5, 0.00840173/step Wall: 25595.5, 0.00840173/step, 10.5395 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45484000 1883.1283 10390.4534 6839.9378 86.7302 -67621.8461 -642.8658 0.0000 0.0000 22030.0369 -27034.4253 311.3657 -49064.4622 -26859.7085 313.0554 -158.7401 -123.4748 312231.5111 7.7834 7.4209 PRESSURE: 45484500 234.359 -243.94 233.315 -243.94 381.015 -284.765 233.315 -284.765 143.048 GPRESSURE: 45484500 262.259 -310.292 111.085 -291.323 454.903 -441.64 -35.7588 -94.3473 87.8553 PRESSAVG: 45484500 63.9254 52.7847 -31.8935 52.7847 -18.6931 -27.7263 -31.8935 -27.7263 -32.4453 GPRESSAVG: 45484500 64.3412 51.8677 -31.584 52.4802 -18.3392 -28.3864 -32.1206 -26.3105 -32.6453 TIMING: 45484500 CPU: 25599.7, 0.0084/step Wall: 25599.7, 0.0084/step, 10.5362 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45484500 1869.9497 10281.2161 6857.7348 74.4510 -67616.5268 -772.8821 0.0000 0.0000 22057.1996 -27248.8577 311.7496 -49306.0573 -27076.8306 311.1157 252.8070 268.3392 311675.7994 4.2623 4.4522 LDB: ============= START OF LOAD BALANCING ============== 25603.3 LDB: ============== END OF LOAD BALANCING =============== 25603.3 LDB: =============== DONE WITH MIGRATION ================ 25603.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25603.6 LDB: Largest compute 2970 load 0.042151 is 14.1% of average load 0.298835 LDB: Average compute 0.010211 is 3.4% of average load 0.298835 LDB: TIME 25603.7 LOAD: AVG 0.298835 MAX 0.322339 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25603.7 LOAD: AVG 0.298835 MAX 0.322339 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25603.7 LOAD: AVG 0.298835 MAX 0.315222 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25603.7 LDB: =============== DONE WITH MIGRATION ================ 25603.7 Info: useSync: 1 useProxySync: 0 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 112.001 389.317 -92.7712 389.317 328.189 156.674 -92.7712 156.674 207.053 GPRESSURE: 45485000 159.517 220.841 -271.212 173.277 348.693 212.351 -277.289 68.9172 266.208 PRESSAVG: 45485000 19.8593 -44.5509 -82.13 -44.5509 -120.501 -20.9264 -82.13 -20.9264 16.8966 GPRESSAVG: 45485000 20.3641 -45.1709 -81.883 -43.0033 -118.366 -20.2927 -80.3924 -19.402 18.0293 TIMING: 45485000 CPU: 25603.9, 0.00850527/step Wall: 25603.9, 0.00850527/step, 10.667 hours remaining, 3874.980469 MB of memory 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 1858.3793 10340.1385 6785.3042 83.7870 -67643.5835 -695.9846 0.0000 0.0000 21979.9329 -27292.0261 310.6575 -49271.9590 -27116.2666 310.5451 215.7474 258.1395 310879.6849 -27.9152 -26.6576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45485000 PRESSURE: 45485500 -115.137 55.2059 -83.4992 55.2059 -95.9048 -182.913 -83.4992 -182.913 -127.705 GPRESSURE: 45485500 -128.018 44.3511 -41.3174 89.8959 -96.1565 -221.09 -117.257 -6.98481 -76.5163 PRESSAVG: 45485500 -60.262 44.4113 11.8783 44.4113 10.2116 -36.5343 11.8783 -36.5343 -20.5099 GPRESSAVG: 45485500 -58.3574 45.2863 12.594 43.3725 9.00655 -36.9826 13.2147 -37.5219 -19.4357 TIMING: 45485500 CPU: 25608.1, 0.00845908/step Wall: 25608.1, 0.00845908/step, 10.6079 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45485500 1810.2821 10341.9549 6830.2643 68.1301 -67618.0610 -811.7373 0.0000 0.0000 22024.8063 -27354.3606 311.2917 -49379.1669 -27170.8867 311.0602 -112.9157 -100.2302 311361.3573 -23.5201 -22.9289 PRESSURE: 45486000 -96.8499 -0.583818 -164.668 -0.583817 134.837 -529.196 -164.668 -529.196 -377.901 GPRESSURE: 45486000 -46.8202 51.2578 -143.907 -45.5147 85.1008 -228.871 -47.2749 -615.116 -252.818 PRESSAVG: 45486000 9.69604 21.0126 87.1359 21.0126 35.25 -28.5885 87.1359 -28.5885 -21.3025 GPRESSAVG: 45486000 9.37556 23.3917 86.0873 19.9889 35.0093 -27.0652 87.6901 -26.777 -20.2333 TIMING: 45486000 CPU: 25612.4, 0.00846149/step Wall: 25612.4, 0.0084615/step, 10.6098 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45486000 1843.4010 10313.2934 6783.6613 90.4058 -67706.7694 -665.8327 0.0000 0.0000 22033.5608 -27308.2799 311.4155 -49341.8406 -27131.9812 310.9737 -113.3046 -71.5125 311110.6582 7.8812 8.0505 LDB: ============= START OF LOAD BALANCING ============== 25616.9 LDB: ============== END OF LOAD BALANCING =============== 25616.9 LDB: =============== DONE WITH MIGRATION ================ 25616.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25617.2 LDB: Largest compute 1392 load 0.044539 is 14.9% of average load 0.298686 LDB: Average compute 0.010241 is 3.4% of average load 0.298686 LDB: TIME 25617.2 LOAD: AVG 0.298686 MAX 0.324027 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25617.2 LOAD: AVG 0.298686 MAX 0.324027 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25617.2 LOAD: AVG 0.298686 MAX 0.314947 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25617.2 LDB: =============== DONE WITH MIGRATION ================ 25617.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45486500 153.356 329.274 472.397 329.274 -56.6928 75.6351 472.397 75.6351 170.413 GPRESSURE: 45486500 124.652 246.8 372.256 273.721 13.4763 117.403 162.422 22.5552 124.002 PRESSAVG: 45486500 17.313 -39.6452 20.3798 -39.6452 -2.08642 -39.5357 20.3798 -39.5357 26.5296 GPRESSAVG: 45486500 17.2369 -40.421 21.7493 -40.3389 0.386685 -38.0141 17.1083 -38.0045 26.7663 TIMING: 45486500 CPU: 25616.6, 0.00846322/step Wall: 25616.6, 0.00846322/step, 10.6108 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45486500 1860.9798 10353.9186 6817.8243 79.3324 -67805.6035 -617.8340 0.0000 0.0000 22073.8688 -27237.5137 311.9852 -49311.3825 -27062.3478 311.2599 89.0254 87.3769 310902.6099 13.9187 14.7966 PRESSURE: 45487000 -83.3495 -81.2308 120.338 -81.2308 -187.265 53.06 120.338 53.06 -573.75 GPRESSURE: 45487000 -209.689 -127.493 110.372 41.6173 -187.407 93.8098 -17.2071 -15.8515 -427.177 PRESSAVG: 45487000 -47.985 22.7324 -25.694 22.7324 0.0854841 -47.9148 -25.694 -47.9148 -9.34445 GPRESSAVG: 45487000 -48.1781 22.0202 -25.0574 24.4048 -1.22883 -49.3195 -26.2835 -48.3077 -8.92282 TIMING: 45487000 CPU: 25620.8, 0.00838683/step Wall: 25620.8, 0.00838683/step, 10.5138 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45487000 1869.8395 10249.3238 6822.6678 80.0060 -67469.8475 -686.5523 0.0000 0.0000 21939.8690 -27194.6937 310.0913 -49134.5627 -27030.5151 310.4066 -281.4549 -274.7577 311969.7960 -19.0813 -19.4432 PRESSURE: 45487500 -455.687 77.2831 -240.758 77.2831 -458.956 179.424 -240.758 179.424 -390.048 GPRESSURE: 45487500 -481.905 126.115 -370.027 260.709 -372.355 159.422 -179.122 26.9745 -385.796 PRESSAVG: 45487500 16.5845 41.9208 -56.049 41.9208 -13.2296 -37.813 -56.049 -37.813 23.4072 GPRESSAVG: 45487500 17.0009 39.8535 -55.9775 41.8356 -15.5487 -39.3013 -55.1629 -36.9342 23.7625 TIMING: 45487500 CPU: 25625, 0.00839653/step Wall: 25625, 0.00839653/step, 10.5248 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45487500 1899.4040 10289.4107 6877.9591 83.9680 -67658.5244 -643.5795 0.0000 0.0000 21828.2076 -27323.1544 308.5131 -49151.3620 -27145.6228 310.1921 -434.8973 -413.3517 313535.8672 8.9207 8.4049 LDB: ============= START OF LOAD BALANCING ============== 25630.3 LDB: ============== END OF LOAD BALANCING =============== 25630.3 LDB: =============== DONE WITH MIGRATION ================ 25630.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25630.6 LDB: Largest compute 2970 load 0.044009 is 14.7% of average load 0.299540 LDB: Average compute 0.010214 is 3.4% of average load 0.299540 LDB: TIME 25630.7 LOAD: AVG 0.29954 MAX 0.326857 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25630.7 LOAD: AVG 0.29954 MAX 0.326857 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25630.7 LOAD: AVG 0.29954 MAX 0.315221 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25630.7 LDB: =============== DONE WITH MIGRATION ================ 25630.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45488000 -192.099 218.666 532.996 218.666 -411.146 -43.3203 532.996 -43.3203 -305.209 GPRESSURE: 45488000 -206.947 87.9448 508.3 139.563 -310.462 -213.47 301.863 20.9289 -372.315 PRESSAVG: 45488000 -31.1288 -10.6583 50.0806 -10.6583 8.58526 28.1651 50.0806 28.1651 -14.4991 GPRESSAVG: 45488000 -31.3035 -9.6792 48.6781 -9.23358 8.85622 30.5013 48.3728 28.5682 -13.4122 TIMING: 45488000 CPU: 25629.2, 0.00841167/step Wall: 25629.2, 0.00841167/step, 10.5426 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45488000 1834.1096 10261.7337 6880.3873 87.0155 -67931.9036 -480.0465 0.0000 0.0000 21952.3947 -27396.3092 310.2683 -49348.7040 -27221.7328 308.9030 -302.8182 -296.5747 312313.4336 -12.3476 -11.9532 PRESSURE: 45488500 -230.035 300.872 -255.461 300.872 105.938 295.373 -255.461 295.373 717.495 GPRESSURE: 45488500 -129.321 287.929 118.704 367.991 74.5866 156.55 -380.017 212.364 683.487 PRESSAVG: 45488500 -9.35737 -8.51272 -20.284 -8.51272 -39.4884 82.8603 -20.284 82.8603 -24.9595 GPRESSAVG: 45488500 -7.56329 -7.6238 -19.7371 -7.81445 -37.8955 83.0207 -19.8539 82.0328 -25.9459 TIMING: 45488500 CPU: 25633.4, 0.00849007/step Wall: 25633.4, 0.00849007/step, 10.6397 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45488500 1820.9211 10315.7103 6838.8762 85.4501 -67838.7600 -472.7916 0.0000 0.0000 21994.6157 -27255.9782 310.8650 -49250.5939 -27082.0348 310.1289 197.7992 209.5840 311527.9161 -24.6017 -23.8015 PRESSURE: 45489000 -417.474 -200.029 -204.352 -200.029 235.408 105.022 -204.352 105.022 -297.16 GPRESSURE: 45489000 -350.551 -264.053 -159.068 -50.8159 215.238 -141.377 -55.4465 -16.3047 -234.972 PRESSAVG: 45489000 -33.8666 -37.4005 -71.3674 -37.4005 -5.08772 24.6255 -71.3674 24.6255 7.738 GPRESSAVG: 45489000 -30.5731 -40.5182 -69.9107 -38.5038 -6.97974 23.4889 -71.1527 25.0135 7.91664 TIMING: 45489000 CPU: 25637.7, 0.00847546/step Wall: 25637.7, 0.00847546/step, 10.6202 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45489000 1870.3203 10376.6791 6751.8003 80.3256 -67865.9445 -622.2474 0.0000 0.0000 22194.3631 -27214.7035 313.6882 -49409.0666 -27042.1244 310.4363 -159.7423 -123.4283 312105.2868 -10.4054 -9.8787 PRESSURE: 45489500 367.367 -52.106 97.0615 -52.106 92.8331 343.099 97.0615 343.099 -184.568 GPRESSURE: 45489500 280.963 -18.6939 154.913 77.4816 156.146 275.726 17.1158 577.895 -73.4497 PRESSAVG: 45489500 -77.9207 -52.3715 27.0271 -52.3715 77.2723 41.1055 27.0271 41.1055 -16.8627 GPRESSAVG: 45489500 -78.406 -51.3886 27.81 -52.12 77.8759 39.5356 27.7735 43.3516 -14.6871 TIMING: 45489500 CPU: 25641.9, 0.00853672/step Wall: 25641.9, 0.00853672/step, 10.6958 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45489500 1862.5865 10305.1531 6807.1733 86.8019 -67849.2251 -643.2248 0.0000 0.0000 22002.9486 -27427.7865 310.9828 -49430.7350 -27250.3143 310.3322 91.8775 121.2201 311072.0162 -5.8370 -5.0724 LDB: ============= START OF LOAD BALANCING ============== 25643.9 LDB: ============== END OF LOAD BALANCING =============== 25643.9 LDB: =============== DONE WITH MIGRATION ================ 25643.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25644.3 LDB: Largest compute 3089 load 0.040927 is 13.7% of average load 0.298814 LDB: Average compute 0.010219 is 3.4% of average load 0.298814 LDB: TIME 25644.3 LOAD: AVG 0.298814 MAX 0.327024 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25644.3 LOAD: AVG 0.298814 MAX 0.327024 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25644.3 LOAD: AVG 0.298814 MAX 0.314978 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25644.3 LDB: =============== DONE WITH MIGRATION ================ 25644.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45490000 WRITING COORDINATES TO RESTART FILE AT STEP 45490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45490000 103.428 -259.328 -58.3347 -259.328 -438.206 -4.67244 -58.3347 -4.67244 -325.495 GPRESSURE: 45490000 -16.9189 -247.583 -24.6485 -351.963 -291.194 -25.3725 92.6008 92.1348 -230.082 PRESSAVG: 45490000 -3.99361 -64.3981 -5.08991 -64.3981 24.0082 31.7338 -5.08991 31.7338 23.6285 GPRESSAVG: 45490000 -3.30672 -64.6112 -4.39531 -61.6091 22.6959 33.0353 -5.25051 33.2809 22.0001 TIMING: 45490000 CPU: 25646.2, 0.00848478/step Wall: 25646.2, 0.00848479/step, 10.6296 hours remaining, 3874.980469 MB of memory 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 1966.9223 10332.6015 6825.7368 83.1099 -67739.0425 -713.6431 0.0000 0.0000 21608.4978 -27635.8173 305.4078 -49244.3151 -27472.1042 309.8206 -220.0913 -179.3982 312044.9477 14.5477 13.7964 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45490000 PRESSURE: 45490500 -6.49168 171.666 142.737 171.666 13.1751 -55.378 142.737 -55.378 13.728 GPRESSURE: 45490500 38.682 229.508 124.068 43.284 -4.53357 -21.1292 -111.203 86.8008 56.9659 PRESSAVG: 45490500 67.2938 -29.0772 -1.26889 -29.0772 -22.2503 4.31504 -1.26889 4.31504 -6.70514 GPRESSAVG: 45490500 67.9015 -26.2044 -1.37961 -30.6248 -22.8678 2.7954 0.663999 2.86712 -6.75679 TIMING: 45490500 CPU: 25650.4, 0.0083742/step Wall: 25650.4, 0.0083742/step, 10.4899 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45490500 1788.9091 10264.2916 6823.3164 75.2558 -67816.1354 -623.6950 0.0000 0.0000 21876.3113 -27611.7462 309.1930 -49488.0575 -27440.8234 308.7229 6.8038 30.3715 310430.4132 12.7794 12.7590 PRESSURE: 45491000 70.0915 137.503 -251.745 137.503 438.845 -358.84 -251.745 -358.84 261.267 GPRESSURE: 45491000 99.9189 -3.84319 -237.022 -45.2673 314.346 -477.533 -170.389 -172.624 413.923 PRESSAVG: 45491000 -10.8009 32.4184 -25.5314 32.4184 7.05513 55.4647 -25.5314 55.4647 -9.30795 GPRESSAVG: 45491000 -11.1781 31.9463 -23.6587 32.6597 7.20868 56.3086 -27.5814 54.2098 -7.01264 TIMING: 45491000 CPU: 25654.6, 0.00840124/step Wall: 25654.6, 0.00840124/step, 10.5226 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45491000 1910.2492 10344.9518 6806.8748 87.8758 -67815.0183 -594.1321 0.0000 0.0000 22002.8472 -27256.3515 310.9814 -49259.1987 -27082.6509 309.2518 256.7347 276.0626 311481.8823 -4.3512 -3.6607 LDB: ============= START OF LOAD BALANCING ============== 25657.4 LDB: ============== END OF LOAD BALANCING =============== 25657.4 LDB: =============== DONE WITH MIGRATION ================ 25657.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25657.7 LDB: Largest compute 2970 load 0.042787 is 14.2% of average load 0.300880 LDB: Average compute 0.010267 is 3.4% of average load 0.300880 LDB: TIME 25657.7 LOAD: AVG 0.30088 MAX 0.325999 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25657.7 LOAD: AVG 0.30088 MAX 0.325999 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25657.7 LOAD: AVG 0.30088 MAX 0.316865 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25657.7 LDB: =============== DONE WITH MIGRATION ================ 25657.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45491500 -521.612 -23.2298 84.4949 -23.2298 -39.8478 -19.1327 84.4949 -19.1327 85.9435 GPRESSURE: 45491500 -247.89 -2.41875 80.7913 48.3993 -83.6788 119.97 209.109 -81.117 -85.9069 PRESSAVG: 45491500 -11.893 -27.44 -26.1354 -27.44 -25.895 -33.7377 -26.1354 -33.7377 34.6252 GPRESSAVG: 45491500 -12.1676 -27.8071 -26.761 -25.9663 -24.8305 -32.8915 -25.5843 -31.539 34.8759 TIMING: 45491500 CPU: 25658.8, 0.00844819/step Wall: 25658.8, 0.00844819/step, 10.5802 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45491500 1856.8175 10467.8361 6899.9555 86.0183 -67935.1254 -589.0504 0.0000 0.0000 21892.3278 -27321.2205 309.4193 -49213.5483 -27155.1928 310.7934 -158.5053 -139.1586 309896.6552 -1.0543 -0.7074 PRESSURE: 45492000 290.15 -336.046 223.108 -336.046 -64.6521 -90.1664 223.108 -90.1664 519.597 GPRESSURE: 45492000 289.816 -260.96 132.729 -190.781 126.484 -107.322 41.6435 158.843 383.312 PRESSAVG: 45492000 -24.1556 -12.1643 -14.8102 -12.1643 36.2219 14.6808 -14.8102 14.6808 -0.103741 GPRESSAVG: 45492000 -25.8248 -12.3159 -14.1998 -10.3202 36.3341 13.6758 -15.0331 14.2952 -0.175516 TIMING: 45492000 CPU: 25663, 0.00841632/step Wall: 25663, 0.00841631/step, 10.5391 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45492000 1867.1308 10447.5665 6863.7425 88.3207 -67794.0932 -634.9923 0.0000 0.0000 21695.3906 -27466.9346 306.6359 -49162.3252 -27301.5804 309.9986 248.3652 266.5374 310958.3379 3.9875 3.4446 PRESSURE: 45492500 -187.012 -23.7412 386.852 -23.7412 462.539 -261.597 386.852 -261.597 284.575 GPRESSURE: 45492500 -61.0361 -118.461 291.297 -152.942 448.094 -137.189 436.082 -281.371 208.327 PRESSAVG: 45492500 30.6404 -39.7253 -23.9729 -39.7253 44.4894 -3.85939 -23.9729 -3.85939 15.4195 GPRESSAVG: 45492500 29.8111 -42.0241 -24.1904 -40.6655 42.6943 -4.96801 -25.9064 -5.43187 15.4682 TIMING: 45492500 CPU: 25667.2, 0.00839706/step Wall: 25667.2, 0.00839706/step, 10.5138 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45492500 1823.2634 10462.3310 6855.2500 94.0920 -67983.5944 -444.6868 0.0000 0.0000 21835.4645 -27357.8802 308.6156 -49193.3448 -27186.8796 309.7341 186.7004 198.4616 310843.5689 30.1831 29.3245 LDB: ============= START OF LOAD BALANCING ============== 25670.9 LDB: ============== END OF LOAD BALANCING =============== 25670.9 LDB: =============== DONE WITH MIGRATION ================ 25670.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25671.2 LDB: Largest compute 1392 load 0.044860 is 14.9% of average load 0.300332 LDB: Average compute 0.010255 is 3.4% of average load 0.300332 LDB: TIME 25671.2 LOAD: AVG 0.300332 MAX 0.322251 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25671.2 LOAD: AVG 0.300332 MAX 0.322251 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25671.2 LOAD: AVG 0.300332 MAX 0.316695 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25671.2 LDB: =============== DONE WITH MIGRATION ================ 25671.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45493000 0.209841 43.777 -280.48 43.777 284.966 205.021 -280.48 205.021 650.11 GPRESSURE: 45493000 127.866 -22.2861 -381.682 -51.3952 287.618 218.967 -436.035 260.048 615.796 PRESSAVG: 45493000 23.9127 -1.95127 1.82078 -1.95127 2.80805 -28.3244 1.82078 -28.3244 -25.3424 GPRESSAVG: 45493000 25.826 -1.76366 -0.417903 -1.92492 1.33328 -27.9944 2.32107 -26.4545 -26.6142 TIMING: 45493000 CPU: 25671.4, 0.00845282/step Wall: 25671.4, 0.00845282/step, 10.5825 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45493000 1861.2073 10479.1620 6856.8072 94.5427 -67893.9994 -428.5312 0.0000 0.0000 21803.5715 -27227.2399 308.1649 -49030.8114 -27060.0866 310.8622 311.7620 343.7602 311186.4987 0.4595 0.1817 PRESSURE: 45493500 -322.211 -183.001 239.955 -183.001 -294.46 305.775 239.955 305.775 -229.032 GPRESSURE: 45493500 -217.358 37.7249 227.528 -140.156 -261.269 183.295 338.149 287.709 -361.519 PRESSAVG: 45493500 -55.933 27.2096 -0.7869 27.2096 48.6079 -38.9094 -0.7869 -38.9094 33.763 GPRESSAVG: 45493500 -57.0296 27.5447 -0.160042 28.1147 48.8751 -39.775 -0.406542 -39.7408 34.2155 TIMING: 45493500 CPU: 25675.7, 0.00843623/step Wall: 25675.7, 0.00843623/step, 10.5605 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45493500 1877.5620 10286.3752 6831.1966 83.8652 -67357.6395 -823.4809 0.0000 0.0000 21848.5179 -27253.6035 308.8001 -49102.1214 -27067.4124 309.3011 -281.9011 -280.0485 312116.0370 8.8127 8.6870 PRESSURE: 45494000 -232.237 -156.488 -62.6461 -156.488 -299.532 -250.642 -62.6461 -250.642 -278.593 GPRESSURE: 45494000 -276.865 -194.859 189.617 -299.354 -334.595 -316.198 -233.815 -98.1496 -156.001 PRESSAVG: 45494000 -61.5395 -37.5594 38.9479 -37.5594 52.844 18.2276 38.9479 18.2276 -2.94438 GPRESSAVG: 45494000 -60.2893 -37.3667 39.2481 -40.3577 53.8348 18.4255 39.1093 18.4106 -1.63166 TIMING: 45494000 CPU: 25679.9, 0.0084839/step Wall: 25679.9, 0.0084839/step, 10.619 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45494000 1853.6844 10248.8182 6808.6583 77.1235 -67958.9710 -489.7509 0.0000 0.0000 21885.2624 -27575.1750 309.3195 -49460.4375 -27401.2561 308.8414 -270.1209 -255.8203 310773.5714 -3.8800 -2.6954 LDB: ============= START OF LOAD BALANCING ============== 25684.4 LDB: ============== END OF LOAD BALANCING =============== 25684.4 LDB: =============== DONE WITH MIGRATION ================ 25684.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25684.7 LDB: Largest compute 2970 load 0.042865 is 14.3% of average load 0.299550 LDB: Average compute 0.010213 is 3.4% of average load 0.299550 LDB: TIME 25684.7 LOAD: AVG 0.29955 MAX 0.326853 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25684.7 LOAD: AVG 0.29955 MAX 0.326853 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25684.8 LOAD: AVG 0.29955 MAX 0.315924 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25684.8 LDB: =============== DONE WITH MIGRATION ================ 25684.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45494500 -833.262 -387.839 -358.665 -387.839 -313.985 108.613 -358.665 108.613 50.6559 GPRESSURE: 45494500 -599.986 -299.169 -214.564 -360.114 -488.722 28.0293 -213.742 118.983 64.8396 PRESSAVG: 45494500 -45.1492 51.6761 97.2361 51.6761 14.4166 -35.6023 97.2361 -35.6023 -7.08519 GPRESSAVG: 45494500 -40.9138 52.438 96.3979 51.6745 13.2293 -34.8651 99.6935 -34.4654 -7.20249 TIMING: 45494500 CPU: 25684.1, 0.00846537/step Wall: 25684.1, 0.00846537/step, 10.5947 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45494500 1846.0659 10301.5490 6871.8544 86.7529 -67872.1337 -584.5746 0.0000 0.0000 21910.8407 -27439.6454 309.6810 -49350.4861 -27265.7623 308.1832 -365.5304 -341.2895 309305.5324 -12.6059 -11.6290 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 -469.452 -230.356 -235.467 -230.356 -206.33 -238.932 -235.467 -238.932 790.299 GPRESSURE: 45495000 -391.327 -270.457 -18.9218 -218.585 -124.232 -164.614 46.2699 -462.723 694.934 PRESSAVG: 45495000 -58.7688 -69.5496 29.1781 -69.5496 71.5884 -7.39769 29.1781 -7.39769 0.295116 GPRESSAVG: 45495000 -58.5774 -70.8155 30.6472 -72.151 71.9106 -7.82662 31.3884 -7.40575 -0.0493126 TIMING: 45495000 CPU: 25688.4, 0.00846331/step Wall: 25688.4, 0.00846331/step, 10.5909 hours remaining, 3874.980469 MB of memory 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 1841.5946 10252.9756 6836.6237 84.9746 -67624.0225 -757.9120 0.0000 0.0000 21944.8559 -27420.9102 310.1617 -49365.7661 -27242.7294 309.5272 38.1722 59.7917 309916.2909 4.3716 4.4280 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45495000 PRESSURE: 45495500 -522.511 440.981 -347.887 440.981 -642.922 -5.13999 -347.887 -5.13999 84.1157 GPRESSURE: 45495500 -558.15 214.417 -264.883 524.184 -603.092 17.5376 -176.915 101.116 111.108 PRESSAVG: 45495500 -8.69728 -26.2295 18.943 -26.2295 20.108 -9.83627 18.943 -9.83627 -6.15145 GPRESSAVG: 45495500 -8.00647 -27.3993 17.7871 -25.3112 19.5619 -9.99022 17.8856 -10.4509 -7.47486 TIMING: 45495500 CPU: 25692.6, 0.00850023/step Wall: 25692.6, 0.00850023/step, 10.6359 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45495500 1911.7555 10497.5460 6836.7583 82.3092 -67892.7494 -699.0647 0.0000 0.0000 21931.1599 -27332.2851 309.9682 -49263.4450 -27163.5429 310.0497 -360.4391 -350.0446 311046.0067 1.7531 1.3602 LDB: ============= START OF LOAD BALANCING ============== 25698 LDB: ============== END OF LOAD BALANCING =============== 25698 LDB: =============== DONE WITH MIGRATION ================ 25698 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25698.3 LDB: Largest compute 2970 load 0.043809 is 14.6% of average load 0.301087 LDB: Average compute 0.010229 is 3.4% of average load 0.301087 LDB: TIME 25698.3 LOAD: AVG 0.301087 MAX 0.328124 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25698.3 LOAD: AVG 0.301087 MAX 0.328124 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25698.3 LOAD: AVG 0.301087 MAX 0.316738 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25698.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25698.3 PRESSURE: 45496000 214.955 129.509 -40.3581 129.509 -27.1694 140.885 -40.3581 140.885 97.2217 GPRESSURE: 45496000 121.088 56.2063 12.1689 35.5318 108.564 167.994 43.403 185.221 137.266 PRESSAVG: 45496000 55.5901 -4.47538 53.7978 -4.47538 -49.7913 14.9926 53.7978 14.9926 -11.6021 GPRESSAVG: 45496000 51.9762 -6.77125 53.4687 -5.50763 -47.3657 14.1356 52.6699 15.1725 -10.1931 TIMING: 45496000 CPU: 25696.9, 0.00852951/step Wall: 25696.9, 0.00852951/step, 10.6714 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45496000 1904.2925 10437.5642 6860.4164 86.5083 -67653.2765 -640.1168 0.0000 0.0000 22164.2980 -26840.3138 313.2633 -49004.6118 -26670.3906 312.0285 95.0024 122.3060 311079.7693 -1.9345 -1.8609 PRESSURE: 45496500 268.353 88.9457 293.354 88.9457 -206.467 194.074 293.354 194.074 -38.2253 GPRESSURE: 45496500 114.888 146.803 184.343 0.05414 -42.2343 217.19 37.7837 202.422 -44.2931 PRESSAVG: 45496500 16.0064 1.68197 59.0545 1.68197 23.5979 -11.6907 59.0545 -11.6907 1.07418 GPRESSAVG: 45496500 17.8269 3.15027 57.4375 4.28579 23.6837 -9.22297 56.6138 -12.7498 -0.557858 TIMING: 45496500 CPU: 25701.1, 0.00840422/step Wall: 25701.1, 0.00840422/step, 10.5135 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45496500 1862.5610 10308.2816 6825.8011 79.3667 -67669.0871 -596.6956 0.0000 0.0000 22254.1277 -26935.6446 314.5329 -49189.7723 -26754.6277 311.9880 7.8869 9.4537 311677.7889 13.5595 13.6509 PRESSURE: 45497000 259.738 -12.8051 -310.239 -12.8051 -19.9618 -157.398 -310.239 -157.398 -77.701 GPRESSURE: 45497000 374.549 -32.8187 -269.575 164.096 -84.8769 -173.258 -135.973 -207.786 -92.4111 PRESSAVG: 45497000 -3.86268 5.74179 -37.5944 5.74179 21.783 1.29777 -37.5944 1.29777 -7.69133 GPRESSAVG: 45497000 -2.38956 5.3295 -37.4809 5.83336 22.1521 -0.0990363 -36.6739 1.30809 -8.14553 TIMING: 45497000 CPU: 25705.3, 0.00845472/step Wall: 25705.3, 0.00845472/step, 10.5754 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45497000 1904.9617 10372.1827 6844.2847 89.9532 -67569.7455 -689.2482 0.0000 0.0000 21971.9472 -27075.6641 310.5446 -49047.6113 -26912.5963 311.8682 54.0249 65.7537 311531.7796 3.4097 3.8723 PRESSURE: 45497500 334.03 326.137 128.812 326.137 471.36 193.846 128.812 193.846 280.081 GPRESSURE: 45497500 425.884 165.35 -4.20768 336.18 424.927 154.504 183.778 132.924 287.162 PRESSAVG: 45497500 44.7273 19.8159 -4.79845 19.8159 14.2304 25.6885 -4.79845 25.6885 -7.56029 GPRESSAVG: 45497500 45.5408 18.8466 -4.3213 19.8951 13.2001 25.2985 -5.03404 23.2979 -7.31407 TIMING: 45497500 CPU: 25709.5, 0.00846409/step Wall: 25709.5, 0.00846409/step, 10.586 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45497500 1828.2710 10347.8920 6800.2796 82.1889 -67800.6063 -436.4927 0.0000 0.0000 22118.7282 -27059.7393 312.6192 -49178.4675 -26886.7379 311.0829 361.8237 379.3248 310623.4206 17.1325 17.1423 LDB: ============= START OF LOAD BALANCING ============== 25711.5 LDB: ============== END OF LOAD BALANCING =============== 25711.5 LDB: =============== DONE WITH MIGRATION ================ 25711.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25711.8 LDB: Largest compute 2970 load 0.042922 is 14.4% of average load 0.298612 LDB: Average compute 0.010211 is 3.4% of average load 0.298612 LDB: TIME 25711.8 LOAD: AVG 0.298612 MAX 0.320587 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25711.9 LOAD: AVG 0.298612 MAX 0.320587 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25711.9 LOAD: AVG 0.298612 MAX 0.314888 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25711.9 LDB: =============== DONE WITH MIGRATION ================ 25711.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45498000 912.302 99.5069 -0.958967 99.5069 69.744 -119.579 -0.958967 -119.579 290.259 GPRESSURE: 45498000 946.495 236.639 -106.831 64.8128 121.379 -20.0756 30.7893 -192.859 262.817 PRESSAVG: 45498000 -51.2629 20.4899 -3.56523 20.4899 69.8624 0.230772 -3.56523 0.230772 15.5848 GPRESSAVG: 45498000 -49.6988 19.0838 -3.11604 21.7933 69.9993 3.28019 -3.69737 0.0146053 16.3297 TIMING: 45498000 CPU: 25713.8, 0.0084318/step Wall: 25713.8, 0.0084318/step, 10.5444 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45498000 1850.9010 10380.9478 6841.1755 71.0556 -67340.1926 -762.7610 0.0000 0.0000 22027.9424 -26930.9313 311.3361 -48958.8736 -26757.1962 310.7311 424.1014 443.5635 311640.9416 11.3947 12.2101 PRESSURE: 45498500 249.182 110.422 31.1619 110.422 303.379 -164.007 31.1619 -164.007 68.969 GPRESSURE: 45498500 300.038 -11.8626 -37.7103 248.753 328.281 -262.118 6.81528 -85.642 57.8022 PRESSAVG: 45498500 -25.3376 76.3521 18.9518 76.3521 19.6038 -1.89481 18.9518 -1.89481 -34.6473 GPRESSAVG: 45498500 -24.9029 75.2956 18.0283 75.3289 19.0519 -3.33231 22.5608 -2.6631 -34.055 TIMING: 45498500 CPU: 25718, 0.0084044/step Wall: 25718, 0.0084044/step, 10.509 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45498500 1859.3691 10350.1802 6848.0278 94.8703 -67415.7996 -703.0347 0.0000 0.0000 21989.5067 -26976.8801 310.7928 -48966.3868 -26807.4432 311.2828 207.1769 228.7069 311406.2436 -13.4604 -13.3020 PRESSURE: 45499000 -40.4094 -259.629 100.896 -259.629 -533.5 382.542 100.896 382.542 -35.6713 GPRESSURE: 45499000 -127.309 -247.9 146.088 -157.253 -507.4 380.978 198.315 109.195 52.4156 PRESSAVG: 45499000 22.6683 -8.7086 49.0298 -8.7086 -9.88196 8.79571 49.0298 8.79571 -0.614233 GPRESSAVG: 45499000 21.6508 -8.35649 48.6736 -7.91492 -9.49634 8.43694 47.4189 10.5022 -0.460268 TIMING: 45499000 CPU: 25722.2, 0.00844313/step Wall: 25722.2, 0.00844313/step, 10.5563 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45499000 1808.9234 10308.5841 6809.4315 80.6680 -67443.7540 -691.6649 0.0000 0.0000 22133.3251 -26994.4868 312.8255 -49127.8119 -26824.4775 311.6531 -203.1935 -194.0979 312577.7847 4.0574 3.8981 LDB: ============= START OF LOAD BALANCING ============== 25725 LDB: ============== END OF LOAD BALANCING =============== 25725 LDB: =============== DONE WITH MIGRATION ================ 25725 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25725.3 LDB: Largest compute 145 load 0.041990 is 14.0% of average load 0.299052 LDB: Average compute 0.010184 is 3.4% of average load 0.299052 LDB: TIME 25725.3 LOAD: AVG 0.299052 MAX 0.32717 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25725.3 LOAD: AVG 0.299052 MAX 0.32717 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25725.3 LOAD: AVG 0.299052 MAX 0.315367 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25725.3 LDB: =============== DONE WITH MIGRATION ================ 25725.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45499500 -528.425 252.351 26.9004 252.351 143.512 77.1072 26.9004 77.1072 -455.432 GPRESSURE: 45499500 -560.374 148.581 69.8234 170.552 141.972 172.989 16.1582 100.75 -428.087 PRESSAVG: 45499500 -47.8998 15.6769 -7.03396 15.6769 37.5065 21.6647 -7.03396 21.6647 12.4114 GPRESSAVG: 45499500 -47.3588 17.5356 -6.33567 15.3102 37.5484 21.8246 -11.3255 20.8405 12.4258 TIMING: 45499500 CPU: 25726.4, 0.00842705/step Wall: 25726.4, 0.00842705/step, 10.535 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45499500 1879.7538 10367.3982 6836.1625 81.3252 -67579.2510 -765.6253 0.0000 0.0000 21946.9278 -27233.3089 310.1910 -49180.2366 -27058.2531 310.2737 -280.1151 -282.1630 312089.8807 0.6727 0.8718 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 -666.408 3.37238 168.736 3.37238 -295.192 -353.807 168.736 -353.807 -831.241 GPRESSURE: 45500000 -558.506 -44.7169 -25.4008 -123.095 -276.586 -113.472 177.956 -305.978 -891.697 PRESSAVG: 45500000 -21.2654 12.2506 11.6519 12.2506 68.3008 27.7194 11.6519 27.7194 17.4471 GPRESSAVG: 45500000 -22.2813 10.7503 7.41803 12.5512 67.0587 26.2563 13.5985 27.4069 17.34 TIMING: 45500000 CPU: 25730.6, 0.00850507/step Wall: 25730.6, 0.00850507/step, 10.6313 hours remaining, 3874.980469 MB of memory 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 1879.4982 10354.2029 6888.7878 75.2691 -67647.2392 -617.7513 0.0000 0.0000 21857.3104 -27209.9221 308.9244 -49067.2325 -27039.1166 309.9000 -597.6139 -575.5963 311864.1901 21.4941 20.7058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45500000 PRESSURE: 45500500 -467.265 64.7454 55.4101 64.7454 216.446 -192.069 55.4101 -192.069 -527.114 GPRESSURE: 45500500 -346.416 100.689 -133.18 282.581 223.834 -232.43 71.869 -15.8901 -626.513 PRESSAVG: 45500500 -32.4343 64.6886 65.5384 64.6886 43.4161 7.21461 65.5384 7.21461 4.96256 GPRESSAVG: 45500500 -33.444 65.5142 65.1405 66.8148 44.995 8.66511 63.3373 6.17122 4.07867 TIMING: 45500500 CPU: 25734.8, 0.00839342/step Wall: 25734.8, 0.00839342/step, 10.4906 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45500500 1905.0660 10376.5275 6904.3918 93.1159 -67992.7895 -526.1098 0.0000 0.0000 21855.0155 -27384.7826 308.8920 -49239.7981 -27217.7717 309.8862 -259.3112 -249.6981 311322.0742 5.3148 5.2099 LDB: ============= START OF LOAD BALANCING ============== 25738.5 LDB: ============== END OF LOAD BALANCING =============== 25738.5 LDB: =============== DONE WITH MIGRATION ================ 25738.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25738.8 LDB: Largest compute 130 load 0.042264 is 14.1% of average load 0.299006 LDB: Average compute 0.010194 is 3.4% of average load 0.299006 LDB: TIME 25738.8 LOAD: AVG 0.299006 MAX 0.327025 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25738.8 LOAD: AVG 0.299006 MAX 0.327025 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25738.8 LOAD: AVG 0.299006 MAX 0.315207 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25738.8 LDB: =============== DONE WITH MIGRATION ================ 25738.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45501000 -141.017 -280.137 213.657 -280.137 -287.457 -117.672 213.657 -117.672 230.615 GPRESSURE: 45501000 -77.2108 -231.795 308.585 -333.197 -181.284 -70.6216 219.858 -270.098 101.647 PRESSAVG: 45501000 7.21984 17.6904 68.3293 17.6904 -0.955082 -12.7008 68.3293 -12.7008 -39.9122 GPRESSAVG: 45501000 8.55456 18.3248 67.3828 15.3531 -0.664953 -11.8613 70.8517 -11.9187 -39.4186 TIMING: 45501000 CPU: 25739.1, 0.00847528/step Wall: 25739.1, 0.00847528/step, 10.5918 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45501000 1869.7593 10356.5129 6867.2976 82.6475 -67908.1793 -588.4587 0.0000 0.0000 21765.5568 -27554.8638 307.6276 -49320.4206 -27380.2194 309.0872 -65.9528 -52.2826 311499.4273 -11.2158 -10.5097 PRESSURE: 45501500 -699.053 -104.37 -178.06 -104.37 -657.593 107.345 -178.06 107.345 75.7352 GPRESSURE: 45501500 -566.766 -117.132 -190.238 -98.5064 -516.097 97.593 -127.214 234.092 -36.4047 PRESSAVG: 45501500 -5.66723 26.8837 0.687587 26.8837 -20.9784 -3.29928 0.687587 -3.29928 -6.67572 GPRESSAVG: 45501500 -6.737 27.3804 1.34739 27.2681 -20.0451 -4.53448 -1.44096 -1.8895 -5.42135 TIMING: 45501500 CPU: 25743.3, 0.00849718/step Wall: 25743.3, 0.00849718/step, 10.6179 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45501500 1860.2908 10377.5385 6911.8600 85.3397 -67803.5085 -627.4522 0.0000 0.0000 21681.1315 -27514.8002 306.4343 -49195.9317 -27340.9970 308.9809 -426.9705 -373.0893 310957.8742 -11.1071 -10.7345 PRESSURE: 45502000 -227.008 -519.37 -190.075 -519.37 -216.57 19.8917 -190.075 19.8917 176.789 GPRESSURE: 45502000 -294.064 -272.627 -26.152 -275.549 -136.973 118.551 -181.806 -127.93 204.903 PRESSAVG: 45502000 0.127656 44.4037 33.4938 44.4037 -6.15158 -1.87032 33.4938 -1.87032 17.6119 GPRESSAVG: 45502000 -2.15379 44.3181 31.8347 47.0082 -6.20053 -2.92407 33.6182 -2.9336 16.5415 TIMING: 45502000 CPU: 25747.6, 0.00849242/step Wall: 25747.6, 0.00849241/step, 10.6108 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45502000 1876.3144 10374.8238 6907.7701 94.3960 -67806.0735 -726.6660 0.0000 0.0000 22071.4039 -27208.0313 311.9503 -49279.4352 -27041.0404 310.3539 -88.9294 -75.3782 311239.1142 3.8626 2.7291 LDB: ============= START OF LOAD BALANCING ============== 25752.1 LDB: ============== END OF LOAD BALANCING =============== 25752.1 LDB: =============== DONE WITH MIGRATION ================ 25752.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25752.4 LDB: Largest compute 2970 load 0.044115 is 14.6% of average load 0.302035 LDB: Average compute 0.010276 is 3.4% of average load 0.302035 LDB: TIME 25752.4 LOAD: AVG 0.302035 MAX 0.32328 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25752.4 LOAD: AVG 0.302035 MAX 0.32328 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25752.4 LOAD: AVG 0.302035 MAX 0.318131 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25752.5 LDB: =============== DONE WITH MIGRATION ================ 25752.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45502500 -20.8652 -115.148 -126.9 -115.148 71.4676 357.273 -126.9 357.273 139.357 GPRESSURE: 45502500 54.0796 -147.483 -45.6587 -27.0877 168.949 369.547 -72.4771 390.475 -21.3073 PRESSAVG: 45502500 -38.0211 2.67139 -23.7726 2.67139 90.7176 46.0088 -23.7726 46.0088 -28.718 GPRESSAVG: 45502500 -37.6099 1.7796 -26.0141 2.23343 90.6907 47.0355 -23.2781 47.1511 -29.2766 TIMING: 45502500 CPU: 25751.8, 0.0085294/step Wall: 25751.8, 0.00852941/step, 10.6558 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45502500 1950.2724 10357.3064 6839.3567 75.8195 -67934.4172 -578.5457 0.0000 0.0000 21933.8427 -27356.3651 310.0061 -49290.2078 -27180.4049 309.6357 63.3197 67.2403 311132.7139 7.9928 7.9347 PRESSURE: 45503000 521.815 382.571 -90.8847 382.571 148.592 146.006 -90.8847 146.006 -210.729 GPRESSURE: 45503000 519.676 310.087 127.61 325.465 242.272 124.897 -19.4881 204.46 -302.273 PRESSAVG: 45503000 -2.97103 -31.2895 -16.5741 -31.2895 25.8663 18.4654 -16.5741 18.4654 -11.8321 GPRESSAVG: 45503000 -1.37711 -29.9477 -19.0563 -31.4383 25.9931 18.8445 -17.1596 19.5847 -10.3234 TIMING: 45503000 CPU: 25756.1, 0.00851387/step Wall: 25756.1, 0.00851387/step, 10.6352 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45503000 1812.7535 10246.1397 6876.4333 84.2191 -67670.0965 -676.5363 0.0000 0.0000 21899.7057 -27427.3815 309.5236 -49327.0872 -27251.0730 309.8048 153.2259 153.2252 311746.9097 3.6877 4.7642 PRESSURE: 45503500 -89.5205 -258.372 160.048 -258.372 104.431 -89.2522 160.048 -89.2522 -181.039 GPRESSURE: 45503500 -77.9431 -381.162 8.35352 -534.905 -8.39292 -54.5772 399.998 -121.58 3.92724 PRESSAVG: 45503500 -8.45808 -57.1511 -7.57614 -57.1511 -0.510173 -70.1036 -7.57614 -70.1036 -16.039 GPRESSAVG: 45503500 -8.99165 -57.4374 -5.57427 -55.2047 -1.41604 -68.1629 -4.9472 -70.6209 -13.458 TIMING: 45503500 CPU: 25760.3, 0.00848183/step Wall: 25760.3, 0.00848183/step, 10.594 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45503500 1870.8877 10398.8204 6855.9083 76.3378 -67841.6739 -524.2592 0.0000 0.0000 21820.8984 -27343.0803 308.4098 -49163.9788 -27173.1846 308.8921 -55.3762 -27.4696 310919.2992 -8.3358 -7.9552 LDB: ============= START OF LOAD BALANCING ============== 25765.7 LDB: ============== END OF LOAD BALANCING =============== 25765.7 LDB: =============== DONE WITH MIGRATION ================ 25765.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25766.1 LDB: Largest compute 145 load 0.046515 is 15.5% of average load 0.299200 LDB: Average compute 0.010242 is 3.4% of average load 0.299200 LDB: TIME 25766.1 LOAD: AVG 0.2992 MAX 0.327377 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.98 MB LDB: TIME 25766.1 LOAD: AVG 0.2992 MAX 0.327377 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: TIME 25766.1 LOAD: AVG 0.2992 MAX 0.315649 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3874.98 MB LDB: ============== END OF LOAD BALANCING =============== 25766.1 LDB: =============== DONE WITH MIGRATION ================ 25766.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45504000 -692.985 204.291 -28.8767 204.291 -194.588 -420.972 -28.8767 -420.972 206.018 GPRESSURE: 45504000 -671.231 152.461 56.9665 -32.2593 -152.358 -349.777 16.6525 -355.655 208.47 PRESSAVG: 45504000 -78.6981 -57.972 -73.694 -57.972 57.3799 18.9481 -73.694 18.9481 -6.00533 GPRESSAVG: 45504000 -77.4735 -57.0899 -70.8739 -57.431 58.2779 19.902 -76.642 20.587 -6.79083 TIMING: 45504000 CPU: 25764.6, 0.00855046/step Wall: 25764.6, 0.00855046/step, 10.6786 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45504000 1902.3548 10269.7822 6803.8423 77.4053 -67657.4816 -662.3081 0.0000 0.0000 21923.6820 -27342.7232 309.8625 -49266.4051 -27171.7809 309.3752 -227.1850 -205.0400 311050.7290 -9.1078 -8.6621 PRESSURE: 45504500 -609.164 143.155 349.187 143.155 -483.712 146.562 349.187 146.562 -76.5148 GPRESSURE: 45504500 -457.465 184.837 417.926 -177.65 -468.598 141.787 277.074 315.711 -85.4832 PRESSAVG: 45504500 -81.8107 -29.5261 -9.46496 -29.5261 96.9011 13.1162 -9.46496 13.1162 12.8557 GPRESSAVG: 45504500 -80.3794 -29.0175 -11.3762 -29.3685 94.7189 11.2495 -8.74764 12.3081 10.7778 TIMING: 45504500 CPU: 25768.9, 0.00854179/step Wall: 25768.9, 0.00854179/step, 10.6666 hours remaining, 3874.980469 MB of memory in use. ENERGY: 45504500 1872.4254 10405.0747 6797.8046 74.4377 -67813.4909 -742.9514 0.0000 0.0000 22073.0623 -27333.6376 311.9738 -49406.6999 -27161.0948 310.0073 -389.7969 -337.1819 311149.7292 9.3154 8.3724 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: 45505000 108.866 -201.342 44.7254 -201.342 -427.112 -102.266 44.7254 -102.266 -194.238 GPRESSURE: 45505000 24.0946 -29.6593 44.3938 -193.706 -173.362 -157.421 -4.19577 -359.96 -290.472 PRESSAVG: 45505000 -53.6541 -0.448894 -72.3411 -0.448894 14.9984 45.9347 -72.3411 45.9347 13.5086 GPRESSAVG: 45505000 -55.1402 0.94974 -72.3291 -0.895226 18.4592 47.914 -74.6475 44.176 13.9232 TIMING: 45505000 CPU: 25773.1, 0.00853678/step Wall: 25773.1, 0.00853678/step, 10.6591 hours remaining, 3875.109375 MB of memory 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 1908.4856 10409.0724 6810.1585 86.1824 -67754.9450 -701.7696 0.0000 0.0000 22115.7108 -27127.1051 312.5766 -49242.8158 -26954.4381 310.2607 -170.8280 -146.5799 311360.7587 -8.3824 -7.5859 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45505000 PRESSURE: 45505500 -526.9 707.051 45.5658 707.051 23.3918 183.581 45.5658 183.581 -777.865 GPRESSURE: 45505500 -572.336 572.789 40.7272 738.936 2.75167 219.295 -71.2775 236.932 -653.113 PRESSAVG: 45505500 -28.1898 -34.0756 -15.0671 -34.0756 49.9713 45.5342 -15.0671 45.5342 -32.1888 GPRESSAVG: 45505500 -27.9306 -33.5405 -14.2566 -34.4837 49.849 44.8566 -13.7056 45.697 -33.1177 TIMING: 45505500 CPU: 25777.4, 0.00847046/step Wall: 25777.4, 0.00847046/step, 10.5751 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45505500 1891.7990 10456.5401 6789.7235 77.3941 -67618.0843 -793.6456 0.0000 0.0000 22067.3822 -27128.8909 311.8935 -49196.2731 -26953.1313 311.1312 -427.1242 -407.5657 310651.3082 -3.4691 -3.7331 LDB: ============= START OF LOAD BALANCING ============== 25779.4 LDB: ============== END OF LOAD BALANCING =============== 25779.4 LDB: =============== DONE WITH MIGRATION ================ 25779.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25779.7 LDB: Largest compute 145 load 0.046665 is 15.5% of average load 0.300692 LDB: Average compute 0.010238 is 3.4% of average load 0.300692 LDB: TIME 25779.7 LOAD: AVG 0.300692 MAX 0.323547 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 25779.7 LOAD: AVG 0.300692 MAX 0.323547 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 25779.7 LOAD: AVG 0.300692 MAX 0.316042 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 25779.7 LDB: =============== DONE WITH MIGRATION ================ 25779.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45506000 -243.636 81.5534 244.118 81.5534 -691.864 15.7652 244.118 15.7652 -176.72 GPRESSURE: 45506000 -237.268 -178.484 -19.6814 257.369 -465.432 134.431 169.263 168.189 -267.563 PRESSAVG: 45506000 15.4714 1.36056 -11.1164 1.36056 8.2686 31.7797 -11.1164 31.7797 -32.1247 GPRESSAVG: 45506000 13.6462 3.63111 -12.3017 -0.458379 8.44476 32.9868 -11.9312 32.3531 -30.2404 TIMING: 45506000 CPU: 25781.6, 0.00849745/step Wall: 25781.6, 0.00849745/step, 10.6077 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45506000 1891.4060 10353.4173 6852.6488 88.7381 -67878.3006 -569.5250 0.0000 0.0000 22067.2485 -27194.3669 311.8916 -49261.6154 -27022.9231 311.4437 -370.7400 -323.4209 311100.7477 -2.7949 -2.7165 PRESSURE: 45506500 -931.819 -537.71 -267.072 -537.71 -478.095 -161.656 -267.072 -161.656 21.882 GPRESSURE: 45506500 -837.395 -312.515 -177.796 -611.528 -508.105 -106.38 6.91726 -213.429 -25.0724 PRESSAVG: 45506500 -42.0921 -12.5255 5.21787 -12.5255 -34.1792 26.04 5.21787 26.04 -34.3767 GPRESSAVG: 45506500 -38.1187 -10.1256 7.11212 -12.9763 -35.6859 27.0051 6.54212 26.5379 -33.8831 TIMING: 45506500 CPU: 25785.9, 0.00848093/step Wall: 25785.9, 0.00848093/step, 10.5859 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45506500 1852.9286 10331.3619 6803.7947 79.5496 -67474.0478 -753.5659 0.0000 0.0000 21892.0450 -27267.9339 309.4153 -49159.9788 -27089.5073 309.6315 -462.6775 -456.8573 312353.7381 -36.8826 -35.8959 PRESSURE: 45507000 -551.116 238.983 -421.58 238.983 -116.357 68.6036 -421.58 68.6036 -617.354 GPRESSURE: 45507000 -546.919 215.818 -461.968 208.275 -79.7274 -132.099 -233.912 137.125 -576.629 PRESSAVG: 45507000 -51.3919 -25.7892 -88.3242 -25.7892 12.987 -4.5338 -88.3242 -4.5338 33.4096 GPRESSAVG: 45507000 -50.182 -26.7709 -88.2599 -25.027 12.5298 -4.01409 -89.584 -3.63525 34.058 TIMING: 45507000 CPU: 25790.1, 0.00848083/step Wall: 25790.1, 0.00848083/step, 10.5845 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45507000 1897.4932 10493.3467 6879.7508 73.9697 -67817.4269 -534.9299 0.0000 0.0000 21895.5759 -27112.2204 309.4652 -49007.7963 -26947.5103 310.7546 -428.2755 -401.0917 311316.5383 -1.6651 -1.1981 LDB: ============= START OF LOAD BALANCING ============== 25792.9 LDB: ============== END OF LOAD BALANCING =============== 25792.9 LDB: =============== DONE WITH MIGRATION ================ 25792.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25793.3 LDB: Largest compute 145 load 0.044587 is 14.9% of average load 0.299619 LDB: Average compute 0.010238 is 3.4% of average load 0.299619 LDB: TIME 25793.3 LOAD: AVG 0.299619 MAX 0.329012 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 25793.3 LOAD: AVG 0.299619 MAX 0.329012 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 25793.3 LOAD: AVG 0.299619 MAX 0.316036 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 25793.3 LDB: =============== DONE WITH MIGRATION ================ 25793.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45507500 -110.611 185.915 -181.848 185.915 96.8228 -423.58 -181.848 -423.58 273.746 GPRESSURE: 45507500 -57.6448 118.71 -138.954 328.664 52.3354 -309.217 -228.661 -409.435 318.57 PRESSAVG: 45507500 -7.09071 -3.69379 40.3854 -3.69379 2.86724 -25.2912 40.3854 -25.2912 -0.87581 GPRESSAVG: 45507500 -7.68458 -3.49544 42.6216 -2.49511 6.23586 -23.7772 40.3604 -25.2556 -0.781434 TIMING: 45507500 CPU: 25794.4, 0.00849359/step Wall: 25794.4, 0.00849359/step, 10.5993 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45507500 1847.7265 10380.3284 6861.6999 76.9355 -67613.2978 -611.8381 0.0000 0.0000 21828.0366 -27230.4089 308.5107 -49058.4455 -27060.0909 309.6049 86.6527 104.4203 310993.8853 -1.6998 -0.7434 PRESSURE: 45508000 -575.238 -358.111 564.477 -358.111 -933.918 -24.7116 564.477 -24.7116 -508.024 GPRESSURE: 45508000 -509.864 -275.872 606.903 -418.343 -958.736 104.008 461.848 -203.609 -543.709 PRESSAVG: 45508000 3.00199 -10.4343 -65.1974 -10.4343 29.8454 -3.43871 -65.1974 -3.43871 0.81078 GPRESSAVG: 45508000 2.7666 -11.3683 -66.0488 -13.5207 28.087 -4.00856 -64.6617 -2.48085 0.193491 TIMING: 45508000 CPU: 25798.6, 0.00848975/step Wall: 25798.6, 0.00848975/step, 10.5933 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45508000 1895.3550 10259.5021 6810.8025 72.0035 -67511.9583 -878.7707 0.0000 0.0000 21975.6191 -27377.4468 310.5965 -49353.0659 -27213.8211 310.0009 -672.3934 -670.7698 311165.5995 11.2194 10.3490 PRESSURE: 45508500 -668.581 71.4773 -169.221 71.4773 -8.26865 360.726 -169.221 360.726 -286.869 GPRESSURE: 45508500 -507.151 52.4888 -103.321 -35.5847 32.9566 404.156 -110.984 209.392 -401.621 PRESSAVG: 45508500 6.20075 -37.1016 -30.1538 -37.1016 18.0682 20.0923 -30.1538 20.0923 3.33176 GPRESSAVG: 45508500 7.70124 -36.1287 -29.502 -34.6865 18.3656 19.267 -28.2356 20.7189 1.51911 TIMING: 45508500 CPU: 25802.8, 0.00844239/step Wall: 25802.8, 0.00844239/step, 10.5331 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45508500 1899.1054 10293.6276 6853.7677 82.0347 -67639.0142 -774.8166 0.0000 0.0000 21919.0167 -27366.2786 309.7965 -49285.2953 -27192.9957 309.5801 -321.2393 -291.9385 311904.3604 9.2002 9.1953 LDB: ============= START OF LOAD BALANCING ============== 25806.5 LDB: ============== END OF LOAD BALANCING =============== 25806.5 LDB: =============== DONE WITH MIGRATION ================ 25806.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25806.8 LDB: Largest compute 140 load 0.041494 is 13.8% of average load 0.299804 LDB: Average compute 0.010221 is 3.4% of average load 0.299804 LDB: TIME 25806.8 LOAD: AVG 0.299804 MAX 0.320043 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 25806.8 LOAD: AVG 0.299804 MAX 0.320043 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 25806.8 LOAD: AVG 0.299804 MAX 0.316113 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 25806.8 LDB: =============== DONE WITH MIGRATION ================ 25806.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45509000 280.789 30.1617 534.805 30.1617 247.079 -176.297 534.805 -176.297 -325.761 GPRESSURE: 45509000 363.415 -87.4586 395.686 -86.1094 173.601 -261.356 452.561 -191.884 -288.423 PRESSAVG: 45509000 -20.6978 -27.9117 -28.1334 -27.9117 36.2449 -18.589 -28.1334 -18.589 32.5874 GPRESSAVG: 45509000 -22.9271 -27.002 -30.7648 -29.0641 36.716 -16.9485 -27.2042 -20.0231 32.9131 TIMING: 45509000 CPU: 25807.1, 0.00846059/step Wall: 25807.1, 0.00846059/step, 10.5546 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45509000 1879.5719 10374.4077 6896.4505 90.7686 -67623.4798 -688.7743 0.0000 0.0000 21802.4049 -27268.6504 308.1484 -49071.0553 -27101.4606 310.3029 67.3688 82.8642 311698.9017 16.0448 15.5673 PRESSURE: 45509500 -530.021 -170.937 -142.733 -170.937 -234.788 -227.983 -142.733 -227.983 -201.955 GPRESSURE: 45509500 -479.716 -138.167 -191.499 -173.543 -367.656 -117.763 -64.6441 57.7918 -49.3921 PRESSAVG: 45509500 -3.50376 3.92239 -11.9704 3.92239 -3.35397 -38.691 -11.9704 -38.691 26.0379 GPRESSAVG: 45509500 -3.30742 1.37685 -11.4897 3.97309 -3.60545 -38.0328 -13.1281 -35.6297 26.3845 TIMING: 45509500 CPU: 25811.2, 0.00836572/step Wall: 25811.2, 0.00836572/step, 10.4351 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45509500 1873.4827 10292.4475 6872.1637 87.4450 -67525.6409 -748.3260 0.0000 0.0000 21796.0375 -27352.3905 308.0584 -49148.4280 -27186.1385 309.5883 -322.2546 -298.9215 311945.9601 6.3934 6.4906 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 17.9631 45.1401 -228.849 45.1401 -68.7729 -124.043 -228.849 -124.043 171.654 GPRESSURE: 45510000 -97.2666 -2.98385 -217.223 -88.9886 78.6144 19.5188 -433.775 12.0516 181.349 PRESSAVG: 45510000 -90.9156 -20.2274 59.825 -20.2274 92.4768 52.1682 59.825 52.1682 -0.0152595 GPRESSAVG: 45510000 -91.229 -18.436 59.1497 -20.9768 91.6938 49.8273 60.6504 50.1979 -0.837568 TIMING: 45510000 CPU: 25815.5, 0.00846859/step Wall: 25815.5, 0.00846859/step, 10.5622 hours remaining, 3875.109375 MB of memory 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 1865.8380 10330.6967 6909.6183 93.4091 -67633.3619 -737.2271 0.0000 0.0000 22150.5813 -27020.4456 313.0694 -49171.0269 -26862.4583 309.4782 40.2815 54.2322 311314.2917 0.5153 -0.1243 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45510000 LDB: ============= START OF LOAD BALANCING ============== 25820 LDB: ============== END OF LOAD BALANCING =============== 25820 LDB: =============== DONE WITH MIGRATION ================ 25820 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25820.3 LDB: Largest compute 89 load 0.041697 is 13.9% of average load 0.299531 LDB: Average compute 0.010223 is 3.4% of average load 0.299531 LDB: TIME 25820.3 LOAD: AVG 0.299531 MAX 0.323152 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 25820.3 LOAD: AVG 0.299531 MAX 0.323152 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 25820.3 LOAD: AVG 0.299531 MAX 0.315719 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 25820.3 LDB: =============== DONE WITH MIGRATION ================ 25820.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45510500 -497.167 267.933 79.435 267.933 -381.739 290.083 79.435 290.083 609.602 GPRESSURE: 45510500 -500.322 279.755 68.3288 113.945 -108.287 319.312 44.76 133.142 413.584 PRESSAVG: 45510500 -8.61867 23.0289 -10.5713 23.0289 97.0438 -1.39083 -10.5713 -1.39083 -9.70606 GPRESSAVG: 45510500 -6.99204 22.4284 -11.2112 23.0261 94.8068 1.75136 -10.6086 -2.86243 -10.8743 TIMING: 45510500 CPU: 25819.7, 0.00844865/step Wall: 25819.7, 0.00844865/step, 10.5362 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45510500 1887.4249 10385.4929 6874.1730 76.1717 -67399.1397 -771.2912 0.0000 0.0000 21993.0076 -26954.1608 310.8423 -48947.1684 -26784.9340 310.9598 -89.7678 -65.0085 311158.3850 26.2397 25.6468 PRESSURE: 45511000 448.912 13.7183 -169.294 13.7183 111.728 -289.899 -169.294 -289.899 286.119 GPRESSURE: 45511000 590.633 114.94 -383.754 -63.7826 145.958 -179.855 -163.534 -88.4513 124.377 PRESSAVG: 45511000 -31.4098 1.09851 -12.5577 1.09851 32.5528 -5.12778 -12.5577 -5.12778 -3.32198 GPRESSAVG: 45511000 -30.6595 0.623591 -14.1429 0.34321 35.2575 -5.77321 -11.73 -5.82002 -4.31258 TIMING: 45511000 CPU: 25823.9, 0.00841341/step Wall: 25823.9, 0.00841341/step, 10.4911 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45511000 1880.1331 10421.6846 6856.5205 79.9019 -67611.2310 -742.5619 0.0000 0.0000 22120.8176 -26994.7352 312.6487 -49115.5528 -26815.7524 310.4137 282.2531 286.9895 310324.8230 -0.7263 0.0952 PRESSURE: 45511500 -180.269 -350.449 -315.178 -350.449 143.426 307.812 -315.178 307.812 -351.058 GPRESSURE: 45511500 -177.593 -190.724 -325.399 -282.906 159.847 157.279 -248.947 256.51 -355.77 PRESSAVG: 45511500 -51.3722 29.6314 -33.9588 29.6314 79.9708 -42.9116 -33.9588 -42.9116 -28.4238 GPRESSAVG: 45511500 -49.1932 30.1047 -33.5993 29.9697 81.5874 -42.994 -35.6494 -44.5366 -27.3418 TIMING: 45511500 CPU: 25828.1, 0.00844483/step Wall: 25828.1, 0.00844483/step, 10.5291 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45511500 1942.0998 10369.9046 6932.3499 90.6603 -67876.5792 -654.2610 0.0000 0.0000 22114.9740 -27080.8516 312.5661 -49195.8256 -26912.3004 310.9901 -129.3006 -124.5056 310452.4939 0.0583 1.6841 LDB: ============= START OF LOAD BALANCING ============== 25833.5 LDB: ============== END OF LOAD BALANCING =============== 25833.5 LDB: =============== DONE WITH MIGRATION ================ 25833.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25833.8 LDB: Largest compute 3237 load 0.042980 is 14.4% of average load 0.299471 LDB: Average compute 0.010212 is 3.4% of average load 0.299471 LDB: TIME 25833.8 LOAD: AVG 0.299471 MAX 0.322412 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 25833.8 LOAD: AVG 0.299471 MAX 0.322412 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 25833.8 LOAD: AVG 0.299471 MAX 0.315645 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 25833.8 LDB: =============== DONE WITH MIGRATION ================ 25833.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45512000 243.497 -191.021 -322.906 -191.021 422.218 6.75966 -322.906 6.75966 -349.417 GPRESSURE: 45512000 240.515 -60.3471 -238.019 -79.1305 372.291 -195.506 -399.754 -130.682 -216.687 PRESSAVG: 45512000 27.2935 38.9554 -19.5223 38.9554 -55.8666 86.049 -19.5223 86.049 6.65874 GPRESSAVG: 45512000 28.7331 38.3105 -19.0519 38.7271 -54.7733 87.1255 -20.0492 86.3629 5.27757 TIMING: 45512000 CPU: 25832.3, 0.00843694/step Wall: 25832.3, 0.00843694/step, 10.518 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45512000 1964.2776 10575.3128 6889.0835 75.2747 -67654.2110 -569.9793 0.0000 0.0000 22096.9561 -26623.2857 312.3115 -48720.2418 -26454.1882 311.8375 105.4325 132.0397 312158.4985 -7.3048 -6.9209 PRESSURE: 45512500 141.423 9.84511 -205.834 9.84511 247.141 342.686 -205.834 342.686 187.37 GPRESSURE: 45512500 147.536 -159.524 -127.837 140.898 277.709 352.167 -172.454 287.933 145.278 PRESSAVG: 45512500 -33.6387 51.0096 -15.7542 51.0096 29.5048 38.9477 -15.7542 38.9477 9.39606 GPRESSAVG: 45512500 -33.8685 50.4489 -16.5358 51.5147 30.9313 39.8057 -14.5686 38.7042 9.3791 TIMING: 45512500 CPU: 25836.6, 0.00841905/step Wall: 25836.6, 0.00841905/step, 10.4946 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45512500 1891.9009 10416.8489 6894.4427 86.5825 -67778.6802 -537.9115 0.0000 0.0000 22027.1798 -26999.6370 311.3253 -49026.8168 -26833.8098 312.4714 191.9779 190.1743 311243.9927 1.7540 2.1473 PRESSURE: 45513000 51.4774 2.62604 -172.68 2.62604 152.325 64.3818 -172.68 64.3818 25.927 GPRESSURE: 45513000 -83.9955 -5.74983 -249.779 12.7127 231.087 173.445 -52.6928 -37.21 109.397 PRESSAVG: 45513000 11.9542 31.3503 -35.2759 31.3503 53.3281 11.1622 -35.2759 11.1622 -21.8585 GPRESSAVG: 45513000 12.1985 29.4451 -35.4376 31.6871 54.0608 11.9807 -37.121 11.1318 -20.1615 TIMING: 45513000 CPU: 25840.8, 0.00847307/step Wall: 25840.8, 0.00847307/step, 10.5607 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45513000 1901.9986 10519.3978 6942.0833 83.7394 -67801.4954 -551.0109 0.0000 0.0000 21942.8666 -26962.4207 310.1336 -48905.2872 -26796.0941 311.6205 76.5764 85.4962 311629.0082 14.4746 15.3659 PRESSURE: 45513500 -776.432 -92.7775 519.317 -92.7775 -625.918 -19.1535 519.317 -19.1535 432.266 GPRESSURE: 45513500 -660.427 30.4536 447.547 85.9689 -485.618 32.8058 432.232 -133.136 288.213 PRESSAVG: 45513500 4.27438 30.6671 -27.8523 30.6671 29.0602 -20.7805 -27.8523 -20.7805 18.832 GPRESSAVG: 45513500 3.98991 30.7052 -28.4189 29.1396 29.9136 -22.3883 -28.1975 -19.3149 18.2972 TIMING: 45513500 CPU: 25845, 0.00844306/step Wall: 25845, 0.00844306/step, 10.5222 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45513500 1899.6802 10386.7000 6868.1155 76.1786 -67866.7356 -450.1267 0.0000 0.0000 22204.2169 -26881.9711 313.8275 -49086.1880 -26699.6405 311.4419 -323.3613 -285.9436 311963.0246 17.3889 17.4002 LDB: ============= START OF LOAD BALANCING ============== 25847 LDB: ============== END OF LOAD BALANCING =============== 25847 LDB: =============== DONE WITH MIGRATION ================ 25847 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25847.3 LDB: Largest compute 1400 load 0.040754 is 13.6% of average load 0.299060 LDB: Average compute 0.010214 is 3.4% of average load 0.299060 LDB: TIME 25847.3 LOAD: AVG 0.29906 MAX 0.322304 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 25847.3 LOAD: AVG 0.29906 MAX 0.322304 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 25847.3 LOAD: AVG 0.29906 MAX 0.315297 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 25847.3 LDB: =============== DONE WITH MIGRATION ================ 25847.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45514000 -344.522 404.386 183.876 404.386 121.902 193.705 183.876 193.705 -353.669 GPRESSURE: 45514000 -176.768 516.502 8.49402 367.768 12.3717 202.553 298.686 230.294 -380.343 PRESSAVG: 45514000 -30.0165 59.9997 -14.5073 59.9997 77.1874 6.29849 -14.5073 6.29849 -3.7954 GPRESSAVG: 45514000 -28.65 60.6647 -15.3976 57.8756 76.5049 5.40034 -14.1588 7.73594 -1.84974 TIMING: 45514000 CPU: 25849.2, 0.00841183/step Wall: 25849.2, 0.00841183/step, 10.4821 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45514000 1897.3245 10437.1175 6883.7177 101.2672 -67674.0978 -686.8788 0.0000 0.0000 21966.1300 -27075.4196 310.4624 -49041.5496 -26908.4767 311.7269 -192.0963 -181.5798 311362.5777 14.4585 15.3350 PRESSURE: 45514500 -57.8098 353.341 -128.336 353.341 402.838 -23.794 -128.336 -23.794 632.948 GPRESSURE: 45514500 6.72727 113.496 -190.692 227.873 456.724 -5.17918 -158.281 76.4649 519.358 PRESSAVG: 45514500 -32.8118 20.5832 34.9142 20.5832 46.5866 -5.1086 34.9142 -5.1086 -7.5527 GPRESSAVG: 45514500 -31.0061 21.463 34.7147 21.1728 46.9863 -5.61661 36.7826 -5.18255 -8.58472 TIMING: 45514500 CPU: 25853.4, 0.00841451/step Wall: 25853.4, 0.00841451/step, 10.4843 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45514500 1894.0756 10511.9657 6851.7317 82.2897 -67654.2606 -670.3072 0.0000 0.0000 21802.0831 -27182.4220 308.1438 -48984.5052 -27016.7067 311.4365 325.9921 327.6032 312057.9660 2.0740 2.4651 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 20.3998 45.6959 -210.441 45.6959 390.925 101.957 -210.441 101.957 -353.215 GPRESSURE: 45515000 64.3696 -326.8 -137.916 -150.003 492.139 -30.7364 -337.318 174.786 -418.44 PRESSAVG: 45515000 -48.8906 18.8414 -22.9781 18.8414 54.9928 -33.9178 -22.9781 -33.9178 -7.66329 GPRESSAVG: 45515000 -48.1495 18.8246 -24.6603 18.4858 52.1543 -32.7112 -23.7634 -34.7106 -7.26451 TIMING: 45515000 CPU: 25857.7, 0.00846516/step Wall: 25857.7, 0.00846516/step, 10.5462 hours remaining, 3875.109375 MB of memory 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 1892.8108 10310.5185 6842.5019 81.3188 -67513.7076 -784.3901 0.0000 0.0000 21968.5668 -27202.3809 310.4969 -49170.9477 -27032.6476 310.2022 19.3698 46.0230 311189.8714 -0.5204 -1.0866 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45515000 LDB: ============= START OF LOAD BALANCING ============== 25860.5 LDB: ============== END OF LOAD BALANCING =============== 25860.5 LDB: =============== DONE WITH MIGRATION ================ 25860.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25860.8 LDB: Largest compute 87 load 0.042837 is 14.3% of average load 0.299493 LDB: Average compute 0.010227 is 3.4% of average load 0.299493 LDB: TIME 25860.8 LOAD: AVG 0.299493 MAX 0.322938 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 25860.8 LOAD: AVG 0.299493 MAX 0.322938 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 25860.8 LOAD: AVG 0.299493 MAX 0.315669 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 25860.8 LDB: =============== DONE WITH MIGRATION ================ 25860.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45515500 -354.696 -2.2987 22.6039 -2.2987 18.5251 88.093 22.6039 88.093 192.589 GPRESSURE: 45515500 -363.402 34.6796 64.5899 165.598 116.328 10.4261 -218.334 54.6355 200.419 PRESSAVG: 45515500 -46.6919 -8.12329 -34.6289 -8.12329 24.772 -39.0258 -34.6289 -39.0258 -7.26247 GPRESSAVG: 45515500 -46.4352 -10.4269 -35.3959 -8.21709 27.7433 -39.3688 -35.7523 -39.9035 -8.113 TIMING: 45515500 CPU: 25861.9, 0.00853869/step Wall: 25861.9, 0.00853869/step, 10.6366 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45515500 1867.4253 10285.5934 6896.0832 96.1424 -67735.4468 -608.7279 0.0000 0.0000 21939.4655 -27259.4647 310.0856 -49198.9302 -27093.1519 310.0394 -47.8606 -15.5519 312096.7956 -9.7274 -8.9349 PRESSURE: 45516000 179.881 -158.774 -62.6858 -158.774 243.451 -202.204 -62.6858 -202.204 -503.405 GPRESSURE: 45516000 125.806 33.3189 -178.892 -34.5248 87.8549 -199.586 -343.075 -228.506 -202.272 PRESSAVG: 45516000 51.5831 57.2725 -14.1871 57.2725 -14.3119 12.8538 -14.1871 12.8538 3.0768 GPRESSAVG: 45516000 50.6176 59.4996 -15.1266 54.0661 -13.8114 14.4245 -14.2389 14.0033 5.42678 TIMING: 45516000 CPU: 25866.1, 0.00843109/step Wall: 25866.1, 0.00843109/step, 10.5014 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45516000 1832.7119 10332.8743 6867.6377 74.7332 -67425.9359 -686.7913 0.0000 0.0000 21802.6948 -27202.0753 308.1525 -49004.7700 -27031.2900 310.3493 -26.6909 3.7961 312483.6248 13.4493 14.0777 PRESSURE: 45516500 -35.7227 436.998 -108.519 436.998 40.5262 -503.674 -108.519 -503.674 -106.252 GPRESSURE: 45516500 136.814 327.927 60.5386 353.775 -133.999 -186.385 -62.7888 -424.256 -66.4807 PRESSAVG: 45516500 13.8364 42.273 -15.01 42.273 -47.6119 -49.3714 -15.01 -49.3714 -8.49177 GPRESSAVG: 45516500 15.5543 41.8224 -14.5014 42.7079 -48.2311 -50.0396 -15.5495 -51.252 -8.39834 TIMING: 45516500 CPU: 25870.4, 0.00845243/step Wall: 25870.4, 0.00845243/step, 10.5268 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45516500 1860.6256 10321.2067 6889.9955 87.9106 -67699.5474 -622.5633 0.0000 0.0000 21951.8109 -27210.5613 310.2600 -49162.3722 -27037.6840 310.1832 -33.8163 -21.2218 311701.4929 -14.0891 -13.6917 LDB: ============= START OF LOAD BALANCING ============== 25874 LDB: ============== END OF LOAD BALANCING =============== 25874 LDB: =============== DONE WITH MIGRATION ================ 25874 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25874.4 LDB: Largest compute 128 load 0.042392 is 14.2% of average load 0.298712 LDB: Average compute 0.010183 is 3.4% of average load 0.298712 LDB: TIME 25874.4 LOAD: AVG 0.298712 MAX 0.323625 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 25874.4 LOAD: AVG 0.298712 MAX 0.323625 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 25874.4 LOAD: AVG 0.298712 MAX 0.315027 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 25874.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25874.4 PRESSURE: 45517000 611.481 -55.8198 -229.506 -55.8198 -318.221 66.6712 -229.506 66.6712 427.054 GPRESSURE: 45517000 539.129 -105.815 -205.624 -55.0756 -132.149 190.217 133.39 -6.58007 397.949 PRESSAVG: 45517000 3.50116 39.8179 38.7752 39.8179 41.9734 47.5548 38.7752 47.5548 2.45355 GPRESSAVG: 45517000 2.86981 37.9516 40.4682 40.6583 41.4952 46.9916 39.3293 47.3533 3.19488 TIMING: 45517000 CPU: 25874.6, 0.00844527/step Wall: 25874.6, 0.00844527/step, 10.5167 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45517000 1882.3181 10253.2213 6808.4659 92.3194 -67579.3060 -441.0915 0.0000 0.0000 22190.7719 -26793.3009 313.6374 -48984.0728 -26632.0525 311.9894 240.1044 268.3096 312304.3212 15.9760 15.8533 PRESSURE: 45517500 16.7146 -93.8414 -97.8743 -93.8414 -434.515 104.667 -97.8743 104.667 29.0493 GPRESSURE: 45517500 -128.728 -57.2668 -86.349 -184.171 -165.762 49.0493 -118.916 105.321 -5.14051 PRESSAVG: 45517500 11.5628 -19.6404 106.226 -19.6404 -34.3612 7.83105 106.226 7.83105 -7.58818 GPRESSAVG: 45517500 11.0838 -17.5887 107.791 -22.1283 -34.7132 9.34665 103.713 8.28848 -10.6421 TIMING: 45517500 CPU: 25878.8, 0.00842968/step Wall: 25878.8, 0.00842968/step, 10.4961 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45517500 1853.0450 10245.4057 6869.8946 95.2738 -67257.4230 -765.6754 0.0000 0.0000 22259.2976 -26700.1817 314.6060 -48959.4793 -26525.3584 313.0118 -129.5838 -99.8768 312103.2514 -10.1289 -11.4238 PRESSURE: 45518000 -32.5016 181.629 150.512 181.629 -120.122 -2.73471 150.512 -2.73471 561.656 GPRESSURE: 45518000 64.0804 89.3733 33.7833 357.21 1.50145 -98.8664 36.9494 -285.14 433.385 PRESSAVG: 45518000 -30.6685 -21.603 53.4821 -21.603 78.2501 -41.169 53.4821 -41.169 3.50816 GPRESSAVG: 45518000 -29.5927 -21.7126 51.7599 -21.8998 77.0768 -43.7219 56.2589 -40.5345 4.0087 TIMING: 45518000 CPU: 25883, 0.0084573/step Wall: 25883, 0.0084573/step, 10.5293 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45518000 1874.0686 10288.2860 6832.3499 75.7228 -67397.5823 -599.4954 0.0000 0.0000 21778.9371 -27147.7134 307.8167 -48926.6505 -26980.0576 311.4789 136.3441 166.3221 311166.9981 17.0300 17.1642 LDB: ============= START OF LOAD BALANCING ============== 25887.5 LDB: ============== END OF LOAD BALANCING =============== 25887.5 LDB: =============== DONE WITH MIGRATION ================ 25887.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25887.9 LDB: Largest compute 89 load 0.043782 is 14.7% of average load 0.298745 LDB: Average compute 0.010188 is 3.4% of average load 0.298745 LDB: TIME 25887.9 LOAD: AVG 0.298745 MAX 0.321292 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 25887.9 LOAD: AVG 0.298745 MAX 0.321292 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 25887.9 LOAD: AVG 0.298745 MAX 0.315061 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 25887.9 LDB: =============== DONE WITH MIGRATION ================ 25887.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45518500 237.874 98.9209 85.3502 98.9209 -62.9029 -91.3048 85.3502 -91.3048 -335.023 GPRESSURE: 45518500 218.406 84.2368 -162.613 113.67 97.8609 -39.8277 65.9393 -43.819 -415.402 PRESSAVG: 45518500 44.4908 -8.43274 45.9 -8.43274 -37.5535 -20.4311 45.9 -20.4311 -17.925 GPRESSAVG: 45518500 43.994 -7.28855 46.5012 -8.05439 -38.7611 -19.2632 43.8461 -20.4289 -18.5854 TIMING: 45518500 CPU: 25887.2, 0.00840699/step Wall: 25887.2, 0.00840699/step, 10.4655 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45518500 1877.1889 10255.5162 6891.2555 78.9299 -67743.8602 -358.9206 0.0000 0.0000 21810.8801 -27189.0102 308.2682 -48999.8903 -27018.7047 309.6046 -53.3508 -33.0451 312302.9390 -3.6625 -4.4508 PRESSURE: 45519000 672.626 -147.027 322 -147.027 98.5198 531.866 322 531.866 655.324 GPRESSURE: 45519000 663.733 -224.849 154.966 -65.3271 88.6654 457.206 362.595 420.617 706.81 PRESSAVG: 45519000 37.0592 -29.5661 68.3493 -29.5661 8.96369 70.0523 68.3493 70.0523 13.1716 GPRESSAVG: 45519000 37.3231 -31.8263 67.354 -29.6077 8.4587 71.9642 67.4901 67.5287 11.1515 TIMING: 45519000 CPU: 25891.4, 0.00841129/step Wall: 25891.4, 0.00841129/step, 10.4697 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45519000 1859.9873 10366.3065 6861.8831 82.7934 -67425.6078 -701.9867 0.0000 0.0000 21932.6867 -27023.9376 309.9897 -48956.6243 -26853.5450 310.0198 475.4899 486.4026 312261.1889 19.7315 18.9778 PRESSURE: 45519500 -138.246 -103.718 277.407 -103.718 -346.455 -19.3067 277.407 -19.3067 -323.236 GPRESSURE: 45519500 -179.19 -0.902214 129.322 1.56736 -398.807 195.1 379.588 -18.3564 -258.549 PRESSAVG: 45519500 8.93375 46.7605 34.2972 46.7605 -26.4451 23.0036 34.2972 23.0036 -34.6837 GPRESSAVG: 45519500 10.0724 49.5048 33.567 44.9709 -25.8445 22.8719 35.4288 22.2759 -35.6259 TIMING: 45519500 CPU: 25895.7, 0.0084868/step Wall: 25895.7, 0.0084868/step, 10.5625 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45519500 1878.4342 10347.8842 6844.3078 91.9426 -67535.1986 -720.9913 0.0000 0.0000 21998.9121 -27094.7091 310.9258 -49093.6212 -26919.8644 310.5165 -269.3123 -278.8489 311637.9852 -17.3984 -17.1327 LDB: ============= START OF LOAD BALANCING ============== 25901 LDB: ============== END OF LOAD BALANCING =============== 25901 LDB: =============== DONE WITH MIGRATION ================ 25901 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25901.4 LDB: Largest compute 89 load 0.044235 is 14.8% of average load 0.299824 LDB: Average compute 0.010237 is 3.4% of average load 0.299824 LDB: TIME 25901.4 LOAD: AVG 0.299824 MAX 0.324015 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 25901.4 LOAD: AVG 0.299824 MAX 0.324015 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 25901.4 LOAD: AVG 0.299824 MAX 0.316244 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 25901.4 LDB: =============== DONE WITH MIGRATION ================ 25901.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45520000 WRITING COORDINATES TO RESTART FILE AT STEP 45520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45520000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45520000 -255.489 -323.277 217.892 -323.277 -274.716 -157.715 217.892 -157.715 -82.313 GPRESSURE: 45520000 -239.957 -270.574 269.362 -225.596 -133.753 -107.881 2.8272 -236.375 -120.962 PRESSAVG: 45520000 -31.6831 -45.7599 59.182 -45.7599 54.9065 18.7467 59.182 18.7467 14.1999 GPRESSAVG: 45520000 -30.8988 -45.8737 59.4111 -44.327 55.8098 17.0055 60.6175 19.6737 12.2439 TIMING: 45520000 CPU: 25899.9, 0.00849/step Wall: 25899.9, 0.00849/step, 10.5653 hours remaining, 3875.109375 MB of memory 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 1885.8081 10386.8874 6853.7650 75.1326 -67614.5356 -560.1936 0.0000 0.0000 21849.4908 -27123.6454 308.8139 -48973.1362 -26963.2282 309.2445 -204.1727 -164.8908 311689.8836 12.4744 12.3850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45520000 PRESSURE: 45520500 -211.803 -40.0808 -292.656 -40.0808 114.333 -130.33 -292.656 -130.33 -416.546 GPRESSURE: 45520500 -64.4876 -121.82 -404.238 -0.773845 4.24301 -216.848 -363.392 -7.09622 -392.166 PRESSAVG: 45520500 20.027 35.7583 52.289 35.7583 -27.5752 32.1608 52.289 32.1608 -5.86373 GPRESSAVG: 45520500 20.3517 34.6155 50.364 35.5973 -28.5999 32.7303 50.0581 33.6873 -4.38028 TIMING: 45520500 CPU: 25904.1, 0.00841124/step Wall: 25904.1, 0.00841124/step, 10.4662 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45520500 1886.9141 10332.5065 6851.4634 86.2631 -67715.6709 -612.3032 0.0000 0.0000 21963.9184 -27206.9085 310.4312 -49170.8268 -27031.9408 309.9844 -171.3387 -150.8035 311622.0768 -4.4706 -4.2095 PRESSURE: 45521000 -22.7056 -125.306 -371.075 -125.306 -270.575 396.404 -371.075 396.404 -18.8942 GPRESSURE: 45521000 -110.105 -94.0607 -331.479 -21.9609 -150.468 395.093 -177.606 449.69 -27.2237 PRESSAVG: 45521000 -39.0824 -44.1976 -13.8162 -44.1976 16.7282 9.34921 -13.8162 9.34921 38.9862 GPRESSAVG: 45521000 -40.3651 -44.3584 -13.7261 -45.0635 16.705 10.1295 -15.2139 9.99717 37.18 TIMING: 45521000 CPU: 25908.4, 0.00844164/step Wall: 25908.4, 0.00844164/step, 10.5028 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45521000 1892.8131 10342.3436 6905.8671 80.5455 -67707.6411 -604.7687 0.0000 0.0000 22167.8505 -26922.9899 313.3135 -49090.8405 -26752.0595 310.8150 -104.0582 -95.9322 309669.7311 5.5440 4.5066 PRESSURE: 45521500 -283.228 140.827 301.815 140.827 284.455 88.6369 301.815 88.6369 35.9188 GPRESSURE: 45521500 -327.943 79.6593 155.07 -109.035 224.11 214.993 227.643 233.009 139.652 PRESSAVG: 45521500 2.31328 -66.6826 19.2826 -66.6826 12.793 61.2788 19.2826 61.2788 -10.4569 GPRESSAVG: 45521500 1.81241 -68.5467 18.2152 -65.2966 12.853 60.2429 21.5404 63.2052 -9.42926 TIMING: 45521500 CPU: 25912.6, 0.00847486/step Wall: 25912.6, 0.00847486/step, 10.543 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45521500 1863.6445 10276.8417 6920.9341 78.1335 -67557.2571 -719.1709 0.0000 0.0000 21977.5174 -27159.3569 310.6234 -49136.8742 -26990.4968 311.0367 12.3816 11.9398 312140.7265 1.5498 1.7454 LDB: ============= START OF LOAD BALANCING ============== 25914.6 LDB: ============== END OF LOAD BALANCING =============== 25914.6 LDB: =============== DONE WITH MIGRATION ================ 25914.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25914.9 LDB: Largest compute 89 load 0.043187 is 14.4% of average load 0.299054 LDB: Average compute 0.010202 is 3.4% of average load 0.299054 LDB: TIME 25914.9 LOAD: AVG 0.299054 MAX 0.322602 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 25914.9 LOAD: AVG 0.299054 MAX 0.322602 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 25914.9 LOAD: AVG 0.299054 MAX 0.315017 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 25914.9 LDB: =============== DONE WITH MIGRATION ================ 25914.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45522000 202.761 180.988 211.762 180.988 -277.942 -244.483 211.762 -244.483 391.648 GPRESSURE: 45522000 149.485 125.573 335.078 207.97 -99.4933 -200.986 269.423 -265.939 336.96 PRESSAVG: 45522000 -11.3328 -8.69578 9.13492 -8.69578 -4.32295 3.68255 9.13492 3.68255 2.54089 GPRESSAVG: 45522000 -11.1423 -9.51565 10.8716 -9.95593 -3.56516 2.58019 7.07501 3.26984 4.74818 TIMING: 45522000 CPU: 25916.8, 0.00843147/step Wall: 25916.8, 0.00843147/step, 10.4878 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45522000 1890.3256 10368.4570 6857.9526 74.1663 -67439.0923 -731.2336 0.0000 0.0000 21955.0140 -27024.4105 310.3053 -48979.4245 -26852.4461 310.0755 105.4891 128.9839 311876.2386 -4.3716 -3.3198 PRESSURE: 45522500 183.66 235.39 -566.031 235.39 257.389 -28.3822 -566.031 -28.3822 89.9103 GPRESSURE: 45522500 311.455 168.362 -735.244 375.257 120.024 -187.964 -443.042 -27.2995 117.625 PRESSAVG: 45522500 9.41527 20.8495 18.4619 20.8495 -41.4057 -22.9938 18.4619 -22.9938 10.206 GPRESSAVG: 45522500 10.6688 20.8497 16.3343 18.8785 -43.062 -23.4077 18.4524 -22.3797 10.1389 TIMING: 45522500 CPU: 25921, 0.00846426/step Wall: 25921, 0.00846426/step, 10.5274 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45522500 1859.6985 10324.0119 6866.3372 89.3007 -67745.8094 -637.5435 0.0000 0.0000 21882.1250 -27361.8797 309.2751 -49244.0047 -27193.2609 310.3193 176.9863 183.0345 310863.2702 -7.2615 -7.4181 PRESSURE: 45523000 -114.001 111.4 -26.7613 111.4 27.3536 191.606 -26.7613 191.606 131.536 GPRESSURE: 45523000 -75.4102 109.878 -120.205 177.193 87.5088 177.701 -59.1525 286.079 125.4 PRESSAVG: 45523000 19.9168 -4.31914 -50.1835 -4.31914 -10.1588 25.818 -50.1835 25.818 21.7988 GPRESSAVG: 45523000 20.8583 -3.71655 -50.5116 -2.57307 -10.1797 24.8389 -50.045 23.8567 21.1932 TIMING: 45523000 CPU: 25925.3, 0.00843612/step Wall: 25925.3, 0.00843612/step, 10.4913 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45523000 1830.9521 10240.3901 6769.9272 84.5901 -67614.6204 -790.1487 0.0000 0.0000 22038.8646 -27440.0452 311.4904 -49478.9097 -27272.4706 310.1209 14.9627 45.8328 311683.6680 10.5189 10.6239 LDB: ============= START OF LOAD BALANCING ============== 25928.1 LDB: ============== END OF LOAD BALANCING =============== 25928.1 LDB: =============== DONE WITH MIGRATION ================ 25928.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25928.4 LDB: Largest compute 1114 load 0.041494 is 13.9% of average load 0.299459 LDB: Average compute 0.010234 is 3.4% of average load 0.299459 LDB: TIME 25928.4 LOAD: AVG 0.299459 MAX 0.322492 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 25928.4 LOAD: AVG 0.299459 MAX 0.322492 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 25928.4 LOAD: AVG 0.299459 MAX 0.315733 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 25928.4 LDB: =============== DONE WITH MIGRATION ================ 25928.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45523500 -11.2823 -347.055 184.982 -347.055 -95.2641 -236.02 184.982 -236.02 14.275 GPRESSURE: 45523500 -88.6309 -79.4783 152.104 -421.523 -5.7078 -168.094 128.644 -366.96 42.5429 PRESSAVG: 45523500 50.7864 -63.1065 4.63384 -63.1065 42.7679 -15.7445 4.63384 -15.7445 35.8076 GPRESSAVG: 45523500 49.6643 -60.2613 4.61394 -63.7701 39.8243 -14.8082 2.93939 -14.8646 36.5591 TIMING: 45523500 CPU: 25929.5, 0.00845969/step Wall: 25929.5, 0.00845969/step, 10.5194 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45523500 1934.7875 10300.4777 6863.9019 100.1452 -67640.7664 -736.0632 0.0000 0.0000 21897.6444 -27279.8729 309.4945 -49177.5173 -27104.9993 309.4377 -30.7571 -17.2653 311041.0312 43.1206 42.0159 PRESSURE: 45524000 -543.885 508.434 396.891 508.434 -757.193 -259.54 396.891 -259.54 -105.824 GPRESSURE: 45524000 -585.105 266.489 261.894 456.45 -718.386 -181.076 224.351 -177.633 -97.0056 PRESSAVG: 45524000 -26.108 -51.7244 14.5217 -51.7244 -28.5711 2.74173 14.5217 2.74173 -31.1039 GPRESSAVG: 45524000 -25.0202 -54.3352 14.9048 -50.4702 -26.1372 3.17122 14.0047 1.2797 -32.5541 TIMING: 45524000 CPU: 25933.7, 0.00843271/step Wall: 25933.7, 0.00843271/step, 10.4847 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45524000 1906.5101 10284.1243 6871.7756 74.3348 -67663.5209 -633.2855 0.0000 0.0000 22095.4777 -27064.5839 312.2906 -49160.0616 -26893.6952 309.6889 -468.9672 -466.8321 312057.9440 -28.5943 -27.9038 PRESSURE: 45524500 -164.748 245.069 -115.064 245.069 145.534 -203.014 -115.064 -203.014 99.5092 GPRESSURE: 45524500 -131.674 231.008 -108.445 276.525 230.815 -92.4049 -40.328 -35.1652 1.31155 PRESSAVG: 45524500 -45.1414 -29.9183 -10.8859 -29.9183 -37.9102 -48.3106 -10.8859 -48.3106 -67.6482 GPRESSAVG: 45524500 -43.8284 -30.1296 -11.0223 -29.3346 -38.7638 -46.4504 -13.7395 -48.8723 -68.5856 TIMING: 45524500 CPU: 25937.9, 0.00841235/step Wall: 25937.9, 0.00841235/step, 10.4582 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45524500 1880.9283 10299.2569 6862.0529 88.0599 -67592.7689 -624.2713 0.0000 0.0000 21902.1953 -27184.5468 309.5588 -49086.7421 -27010.3705 311.3598 26.7652 33.4840 312145.3300 -50.2333 -50.3926 LDB: ============= START OF LOAD BALANCING ============== 25941.6 LDB: ============== END OF LOAD BALANCING =============== 25941.6 LDB: =============== DONE WITH MIGRATION ================ 25941.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25941.9 LDB: Largest compute 2942 load 0.041639 is 13.9% of average load 0.299844 LDB: Average compute 0.010235 is 3.4% of average load 0.299844 LDB: TIME 25941.9 LOAD: AVG 0.299844 MAX 0.322869 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 25941.9 LOAD: AVG 0.299844 MAX 0.322869 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 25941.9 LOAD: AVG 0.299844 MAX 0.315951 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 25941.9 LDB: =============== DONE WITH MIGRATION ================ 25941.9 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 45525000 554.705 -101.631 -82.8884 -101.631 164.894 -3.20629 -82.8884 -3.20629 118.649 GPRESSURE: 45525000 443.067 -82.3177 120.471 -239.207 354.644 13.92 -161.24 27.6017 73.0342 PRESSAVG: 45525000 27.8517 -88.7514 -10.8094 -88.7514 26.0077 -3.54895 -10.8094 -3.54895 26.2977 GPRESSAVG: 45525000 29.1988 -87.974 -11.1812 -90.5629 25.2055 -5.19437 -8.57198 -1.12402 26.5477 TIMING: 45525000 CPU: 25942.2, 0.00849438/step Wall: 25942.2, 0.00849438/step, 10.559 hours remaining, 3875.109375 MB of memory 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 1877.4608 10398.6578 6884.0445 93.1420 -67667.2524 -524.6213 0.0000 0.0000 22033.0174 -26905.5511 311.4078 -48938.5685 -26736.2445 311.1741 279.4160 290.2485 311349.3812 26.7190 26.9840 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45525000 PRESSURE: 45525500 327.305 -137.388 369.629 -137.388 127.719 -340.673 369.629 -340.673 613.414 GPRESSURE: 45525500 299.224 -243.12 320.979 -58.1829 290.373 -112.66 200.839 -308.695 556.864 PRESSAVG: 45525500 -9.0523 -7.7708 29.8324 -7.7708 -1.89268 -6.61267 29.8324 -6.61267 32.5982 GPRESSAVG: 45525500 -8.33031 -6.67475 29.781 -7.53357 -1.87896 -8.31275 27.6344 -4.50997 31.8678 TIMING: 45525500 CPU: 25946.4, 0.00844885/step Wall: 25946.4, 0.00844885/step, 10.5012 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45525500 1886.3227 10396.4840 6846.6368 73.3063 -67622.9475 -644.9804 0.0000 0.0000 22002.6449 -27062.5332 310.9785 -49065.1781 -26888.6221 311.6901 356.1463 382.1538 311873.5736 7.2177 7.2195 PRESSURE: 45526000 237.387 58.661 65.4211 58.661 1.47685 -104.563 65.4211 -104.563 256.901 GPRESSURE: 45526000 380.246 35.7667 3.77042 52.1743 90.8877 -33.1385 188.181 -202.706 79.5854 PRESSAVG: 45526000 62.9595 9.67616 42.8866 9.67616 -57.1115 25.0364 42.8866 25.0364 -7.85044 GPRESSAVG: 45526000 65.3942 8.46067 42.078 7.49937 -56.4849 22.7225 40.7224 27.3162 -7.26916 TIMING: 45526000 CPU: 25950.6, 0.00843573/step Wall: 25950.6, 0.00843573/step, 10.4837 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45526000 1867.2082 10306.9093 6890.8927 82.4662 -67794.3034 -521.4594 0.0000 0.0000 22064.8205 -27103.4660 311.8573 -49168.2865 -26925.9500 311.6410 165.2551 183.5730 313209.3253 -0.6675 0.5467 LDB: ============= START OF LOAD BALANCING ============== 25955.1 LDB: ============== END OF LOAD BALANCING =============== 25955.1 LDB: =============== DONE WITH MIGRATION ================ 25955.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25955.4 LDB: Largest compute 3192 load 0.040593 is 13.6% of average load 0.299338 LDB: Average compute 0.010214 is 3.4% of average load 0.299338 LDB: TIME 25955.4 LOAD: AVG 0.299338 MAX 0.320653 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 25955.4 LOAD: AVG 0.299338 MAX 0.320653 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 25955.4 LOAD: AVG 0.299338 MAX 0.315744 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 25955.4 LDB: =============== DONE WITH MIGRATION ================ 25955.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45526500 133.946 -349.197 -358.348 -349.197 -304.484 179.94 -358.348 179.94 -66.4577 GPRESSURE: 45526500 151.993 -215.379 -434.266 -248.473 -233.501 232.163 -265.269 315.68 -33.8308 PRESSAVG: 45526500 33.9252 -62.8648 -36.8743 -62.8648 4.55143 -27.0816 -36.8743 -27.0816 -11.4474 GPRESSAVG: 45526500 34.7178 -63.4397 -36.8387 -63.3971 3.90108 -26.9464 -36.1665 -28.1818 -12.0605 TIMING: 45526500 CPU: 25954.8, 0.00846344/step Wall: 25954.8, 0.00846344/step, 10.517 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45526500 1800.0663 10327.1328 6878.2850 92.1513 -67595.5663 -791.4889 0.0000 0.0000 22017.0754 -27272.3444 311.1825 -49289.4199 -27102.1760 310.3942 -78.9985 -38.4464 310876.1867 9.0098 8.8528 PRESSURE: 45527000 -498.537 184.653 190.351 184.653 -384.272 -373.946 190.351 -373.946 495.753 GPRESSURE: 45527000 -465.542 230.501 281.465 33.3143 -280.073 -316.004 66.4568 -251.438 409.831 PRESSAVG: 45527000 -34.4857 -44.6327 45.149 -44.6327 24.6841 -5.08173 45.149 -5.08173 -4.39478 GPRESSAVG: 45527000 -33.6257 -45.4278 44.5333 -45.4569 23.7817 -4.22156 44.033 -6.10505 -4.11167 TIMING: 45527000 CPU: 25959, 0.00837885/step Wall: 25959, 0.00837885/step, 10.4107 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45527000 1797.2393 10253.3283 6890.4221 70.4009 -67597.5114 -628.1042 0.0000 0.0000 22139.8551 -27074.3699 312.9178 -49214.2250 -26892.9313 310.7457 -129.0187 -111.9281 312612.9414 -4.7321 -4.6519 PRESSURE: 45527500 144.064 221.586 504.269 221.586 294.946 548.839 504.269 548.839 -435.525 GPRESSURE: 45527500 157.064 -5.28149 405.862 100.73 330.765 308.285 408.344 431.566 -377.178 PRESSAVG: 45527500 -34.8505 22.1974 -23.7509 22.1974 49.2548 14.041 -23.7509 14.041 10.3876 GPRESSAVG: 45527500 -34.0333 22.3833 -24.1772 19.5064 50.3473 13.3546 -25.6142 15.0608 10.0234 TIMING: 45527500 CPU: 25963.2, 0.00839904/step Wall: 25963.2, 0.00839904/step, 10.4346 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45527500 1866.9514 10415.6773 6837.9126 74.6630 -67976.9498 -385.6640 0.0000 0.0000 22193.5932 -26973.8164 313.6773 -49167.4096 -26805.2305 310.8429 1.1614 36.8835 312211.8689 8.2640 8.7791 LDB: ============= START OF LOAD BALANCING ============== 25968.6 LDB: ============== END OF LOAD BALANCING =============== 25968.6 LDB: =============== DONE WITH MIGRATION ================ 25968.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25968.9 LDB: Largest compute 3089 load 0.042332 is 14.2% of average load 0.298916 LDB: Average compute 0.010172 is 3.4% of average load 0.298916 LDB: TIME 25968.9 LOAD: AVG 0.298916 MAX 0.322759 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 25968.9 LOAD: AVG 0.298916 MAX 0.322759 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 25968.9 LOAD: AVG 0.298916 MAX 0.315029 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 25968.9 LDB: =============== DONE WITH MIGRATION ================ 25968.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45528000 -362.864 100.944 353.299 100.944 825.254 16.8563 353.299 16.8563 769.388 GPRESSURE: 45528000 -261.396 -12.3248 71.3864 186.221 791.943 -132.515 299.978 110.748 795.963 PRESSAVG: 45528000 -6.80292 -9.82504 7.95975 -9.82504 -4.90829 -38.7656 7.95975 -38.7656 -20.6492 GPRESSAVG: 45528000 -8.13158 -11.9719 9.42432 -10.3088 -4.22217 -36.7626 5.819 -38.9258 -20.0679 TIMING: 45528000 CPU: 25967.5, 0.00845426/step Wall: 25967.5, 0.00845426/step, 10.5021 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45528000 1858.7828 10338.5156 6820.3621 88.5791 -67879.3929 -365.8627 0.0000 0.0000 22078.3909 -27060.6250 312.0491 -49139.0159 -26888.3385 311.2613 410.5929 442.1702 311956.0381 -10.7868 -10.8072 PRESSURE: 45528500 -154.914 -36.3535 176.448 -36.3535 293.25 174.577 176.448 174.577 375.922 GPRESSURE: 45528500 -23.9592 -89.2587 215.33 -64.627 251.993 -41.7493 81.0999 246.289 341.657 PRESSAVG: 45528500 -73.2723 -102.539 8.81225 -102.539 74.427 32.4495 8.81225 32.4495 -4.66691 GPRESSAVG: 45528500 -74.9807 -101.074 8.2076 -101.865 76.5763 33.6267 8.74602 29.7588 -4.33793 TIMING: 45528500 CPU: 25971.6, 0.00839071/step Wall: 25971.6, 0.00839071/step, 10.422 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45528500 1904.1676 10309.3812 6864.2306 83.4708 -67541.5802 -838.9579 0.0000 0.0000 21952.4283 -27266.8596 310.2688 -49219.2879 -27085.1431 310.5682 171.4195 189.8967 312221.8282 -1.1707 -0.9141 PRESSURE: 45529000 -229.46 43.8269 -84.7755 43.8269 -786.901 75.8785 -84.7755 75.8785 -523.265 GPRESSURE: 45529000 -142.407 -29.3347 -210.542 -30.1256 -618.758 23.6157 70.7509 128.637 -593.153 PRESSAVG: 45529000 -62.5376 17.5373 2.09292 17.5373 63.8002 8.93779 2.09292 8.93779 32.2171 GPRESSAVG: 45529000 -61.5363 16.8067 2.39824 16.7335 64.3467 5.98279 2.54669 9.42015 34.0719 TIMING: 45529000 CPU: 25975.9, 0.0084079/step Wall: 25975.9, 0.0084079/step, 10.4421 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45529000 1942.0752 10376.7956 6820.2027 75.8925 -67927.1956 -551.8454 0.0000 0.0000 21975.2671 -27288.8079 310.5916 -49264.0750 -27109.6240 311.0365 -513.2088 -451.4393 313319.1977 11.1599 12.2941 PRESSURE: 45529500 484.207 -290.49 17.6619 -290.49 318.309 72.0559 17.6619 72.0559 354.789 GPRESSURE: 45529500 474.35 -241.262 43.9058 -196.903 461.343 66.4937 29.3822 282.569 327.911 PRESSAVG: 45529500 -87.3614 -15.1051 -38.857 -15.1051 13.3152 -46.647 -38.857 -46.647 7.98622 GPRESSAVG: 45529500 -85.9201 -13.2972 -37.8283 -17.4023 13.6448 -46.1488 -38.7247 -45.8519 7.28611 TIMING: 45529500 CPU: 25980, 0.00838297/step Wall: 25980, 0.00838297/step, 10.41 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45529500 1860.4806 10330.5732 6844.3659 84.6408 -68096.9529 -298.8379 0.0000 0.0000 22086.2574 -27189.4730 312.1603 -49275.7303 -27012.2954 310.3238 385.7685 421.2011 312075.0995 -22.0200 -21.6631 LDB: ============= START OF LOAD BALANCING ============== 25982 LDB: ============== END OF LOAD BALANCING =============== 25982 LDB: =============== DONE WITH MIGRATION ================ 25982 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25982.4 LDB: Largest compute 2939 load 0.040047 is 13.4% of average load 0.298759 LDB: Average compute 0.010172 is 3.4% of average load 0.298759 LDB: TIME 25982.4 LOAD: AVG 0.298759 MAX 0.32827 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 25982.4 LOAD: AVG 0.298759 MAX 0.32827 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 25982.4 LOAD: AVG 0.298759 MAX 0.31492 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 25982.4 LDB: =============== DONE WITH MIGRATION ================ 25982.4 Info: useSync: 1 useProxySync: 0 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 -88.2194 -155.938 307.566 -155.938 -122.049 -328.872 307.566 -328.872 326.477 GPRESSURE: 45530000 -132.295 -33.7906 335.973 -134.467 -98.5246 -243.764 272.344 -305.691 404.469 PRESSAVG: 45530000 -16.5011 -78.5829 10.0928 -78.5829 -19.2221 21.1465 10.0928 21.1465 -1.32043 GPRESSAVG: 45530000 -16.9013 -79.5297 10.9545 -79.6449 -17.681 20.5763 11.0126 22.2499 -1.74767 TIMING: 45530000 CPU: 25984.3, 0.00843276/step Wall: 25984.3, 0.00843276/step, 10.4707 hours remaining, 3875.109375 MB of memory 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 1883.7815 10403.2284 6805.4181 87.1604 -67982.4525 -381.3979 0.0000 0.0000 21997.4131 -27186.8488 310.9046 -49184.2619 -27007.0622 310.6408 38.7360 57.8833 311895.5186 -12.3479 -12.1100 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45530000 PRESSURE: 45530500 -408.8 -199.355 8.97638 -199.355 87.5185 24.0052 8.97638 24.0052 -330.408 GPRESSURE: 45530500 -302.586 -177.108 -42.3571 -249.068 96.0506 73.4719 -52.1466 -152.605 -347.052 PRESSAVG: 45530500 -5.82982 -52.9084 3.28337 -52.9084 -8.07077 40.4902 3.28337 40.4902 -12.6151 GPRESSAVG: 45530500 -3.29202 -52.842 2.54171 -53.3463 -8.77526 41.3465 3.20321 39.7668 -13.1748 TIMING: 45530500 CPU: 25988.5, 0.00841655/step Wall: 25988.5, 0.00841655/step, 10.4494 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45530500 1889.5768 10300.6520 6788.6095 87.6871 -67626.8609 -692.3941 0.0000 0.0000 21847.6705 -27405.0590 308.7882 -49252.7295 -27236.2642 309.5367 -217.2299 -184.5293 311679.8207 -8.8386 -8.4140 PRESSURE: 45531000 -148.53 -10.268 153.866 -10.268 -291.122 181.982 153.866 181.982 320.25 GPRESSURE: 45531000 -182.496 -52.8112 287.441 253.395 -34.1416 94.2378 -116.963 204.905 129.865 PRESSAVG: 45531000 -42.3666 -28.7352 27.9749 -28.7352 79.9575 30.4793 27.9749 30.4793 6.4991 GPRESSAVG: 45531000 -43.5875 -28.6715 29.3111 -31.3086 78.6632 29.0588 29.776 30.6324 8.66442 TIMING: 45531000 CPU: 25992.7, 0.00838779/step Wall: 25992.7, 0.00838779/step, 10.4125 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45531000 1802.2398 10303.5053 6848.2085 81.0788 -67963.3498 -547.2020 0.0000 0.0000 21982.0069 -27493.5123 310.6868 -49475.5192 -27329.4462 309.4543 -39.8009 -28.9243 312443.0573 14.6967 14.5800 LDB: ============= START OF LOAD BALANCING ============== 25995.5 LDB: ============== END OF LOAD BALANCING =============== 25995.5 LDB: =============== DONE WITH MIGRATION ================ 25995.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25995.8 LDB: Largest compute 130 load 0.041873 is 13.9% of average load 0.300678 LDB: Average compute 0.010225 is 3.4% of average load 0.300678 LDB: TIME 25995.8 LOAD: AVG 0.300678 MAX 0.323345 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 25995.8 LOAD: AVG 0.300678 MAX 0.323345 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 25995.8 LOAD: AVG 0.300678 MAX 0.31716 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 25995.8 LDB: =============== DONE WITH MIGRATION ================ 25995.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45531500 -508.669 131.398 119.37 131.398 -175.644 -15.3283 119.37 -15.3283 -146.8 GPRESSURE: 45531500 -554.219 326.559 94.2273 283.081 -159.277 -50.375 110.47 -73.9511 -152.918 PRESSAVG: 45531500 -105.262 -1.65686 65.2294 -1.65686 28.9699 -21.8165 65.2294 -21.8165 -17.0136 GPRESSAVG: 45531500 -105.46 -1.74873 64.5341 0.38901 29.5733 -22.4663 67.2438 -24.1371 -15.8517 TIMING: 45531500 CPU: 25996.9, 0.00842528/step Wall: 25996.9, 0.00842528/step, 10.4579 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45531500 1878.4175 10369.6092 6850.7700 83.4332 -67699.7664 -631.4606 0.0000 0.0000 21640.4582 -27508.5389 305.8595 -49148.9971 -27350.8178 309.5942 -277.0374 -288.8048 312291.9617 -31.1019 -30.5794 PRESSURE: 45532000 -667.814 -34.4528 168.956 -34.4528 158.292 275.298 168.956 275.298 259.661 GPRESSURE: 45532000 -467.017 -1.89375 13.7872 -10.8331 167.627 126.929 408.619 445.373 199.421 PRESSAVG: 45532000 32.6848 -34.1735 29.9096 -34.1735 -16.6299 45.0032 29.9096 45.0032 -6.05412 GPRESSAVG: 45532000 33.2853 -35.1811 29.0846 -35.6847 -15.8054 46.6355 29.6217 45.1154 -6.2543 TIMING: 45532000 CPU: 26001.1, 0.00842127/step Wall: 26001.1, 0.00842127/step, 10.4517 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45532000 1853.9837 10395.8027 6833.4889 90.6514 -67991.4343 -468.4330 0.0000 0.0000 21935.5506 -27350.3901 310.0302 -49285.9407 -27175.6043 309.5758 -83.2869 -33.3229 310984.0348 3.3336 3.7419 PRESSURE: 45532500 -401.022 -238.197 424.625 -238.197 -150.134 479.114 424.625 479.114 -15.8454 GPRESSURE: 45532500 -193.407 -184.949 392.369 -130.245 -150.772 478.563 223.298 474.731 -130.895 PRESSAVG: 45532500 -9.22794 -4.10265 12.7174 -4.10265 -18.4817 18.8219 12.7174 18.8219 -8.96596 GPRESSAVG: 45532500 -9.04219 -3.25439 13.0622 -5.07982 -18.7436 15.2428 12.8364 20.5409 -9.28474 TIMING: 45532500 CPU: 26005.3, 0.00846168/step Wall: 26005.3, 0.00846168/step, 10.5007 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45532500 1928.2705 10287.6689 6792.6841 86.0586 -67441.8017 -647.8133 0.0000 0.0000 21964.8291 -27030.1038 310.4440 -48994.9329 -26856.0427 310.6412 -189.0003 -158.3580 312414.9044 -12.2252 -12.3568 LDB: ============= START OF LOAD BALANCING ============== 26009 LDB: ============== END OF LOAD BALANCING =============== 26009 LDB: =============== DONE WITH MIGRATION ================ 26009 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26009.3 LDB: Largest compute 3237 load 0.044826 is 15.0% of average load 0.298880 LDB: Average compute 0.010215 is 3.4% of average load 0.298880 LDB: TIME 26009.3 LOAD: AVG 0.29888 MAX 0.32678 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26009.3 LOAD: AVG 0.29888 MAX 0.32678 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26009.3 LOAD: AVG 0.29888 MAX 0.314598 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26009.3 LDB: =============== DONE WITH MIGRATION ================ 26009.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45533000 -485.167 208.235 197.288 208.235 -241.234 -98.9343 197.288 -98.9343 226.058 GPRESSURE: 45533000 -275.473 287.813 73.4054 185.508 -350.256 -132.651 50.4623 -168.257 243.222 PRESSAVG: 45533000 6.79265 -39.3129 -11.7426 -39.3129 11.702 42.1004 -11.7426 42.1004 10.908 GPRESSAVG: 45533000 6.31866 -40.4549 -9.94471 -36.5585 12.1484 43.8608 -12.8375 40.8464 10.45 TIMING: 45533000 CPU: 26009.5, 0.00846424/step Wall: 26009.5, 0.00846424/step, 10.5027 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45533000 1901.2531 10323.6376 6818.9609 79.7221 -67581.7951 -742.6072 0.0000 0.0000 22210.0531 -26990.7755 313.9100 -49200.8286 -26814.9895 312.2184 -166.7810 -127.5027 311156.5244 9.8009 9.6390 PRESSURE: 45533500 -280.804 138.807 -68.6907 138.807 135.709 -315.482 -68.6907 -315.482 -35.1884 GPRESSURE: 45533500 -114.381 209.994 -158.329 138.381 72.2396 -302.585 -221.571 -222.531 -24.4689 PRESSAVG: 45533500 -49.6678 -33.8028 -8.72005 -33.8028 70.7139 -12.4497 -8.72005 -12.4497 8.05763 GPRESSAVG: 45533500 -48.1609 -32.2052 -10.5888 -34.7066 71.7176 -12.3933 -8.13312 -10.8394 6.04255 TIMING: 45533500 CPU: 26013.8, 0.00845812/step Wall: 26013.8, 0.00845812/step, 10.4939 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45533500 1842.0990 10364.1770 6856.0898 76.3331 -67405.3182 -722.5550 0.0000 0.0000 21967.1814 -27021.9929 310.4773 -48989.1743 -26843.2966 311.0408 -60.0945 -22.2034 311889.0014 9.7013 9.8664 PRESSURE: 45534000 -294.324 376.89 -79.3334 376.89 -537.414 23.6135 -79.3334 23.6135 119.712 GPRESSURE: 45534000 -267.655 396.159 -228.983 291.937 -436.656 -0.491312 -186.502 60.1512 119.247 PRESSAVG: 45534000 -44.6422 5.08474 19.191 5.08474 75.163 -1.30157 19.191 -1.30157 6.98769 GPRESSAVG: 45534000 -47.4233 3.89569 18.432 4.54743 76.0591 0.208344 20.7897 0.127446 8.73502 TIMING: 45534000 CPU: 26018, 0.00843774/step Wall: 26018, 0.00843774/step, 10.4675 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45534000 1886.2595 10485.8387 6868.5805 85.0710 -67620.5001 -602.9888 0.0000 0.0000 21986.9615 -26910.7776 310.7569 -48897.7392 -26745.4675 311.0313 -237.3423 -195.0216 312405.7444 12.5028 12.4569 LDB: ============= START OF LOAD BALANCING ============== 26022.5 LDB: ============== END OF LOAD BALANCING =============== 26022.5 LDB: =============== DONE WITH MIGRATION ================ 26022.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26022.8 LDB: Largest compute 1114 load 0.044034 is 14.6% of average load 0.301228 LDB: Average compute 0.010250 is 3.4% of average load 0.301228 LDB: TIME 26022.8 LOAD: AVG 0.301228 MAX 0.324166 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26022.8 LOAD: AVG 0.301228 MAX 0.324166 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26022.8 LOAD: AVG 0.301228 MAX 0.317729 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26022.8 LDB: =============== DONE WITH MIGRATION ================ 26022.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45534500 198.411 -13.4884 -41.3926 -13.4884 -156.947 139.221 -41.3926 139.221 181.922 GPRESSURE: 45534500 310.574 20.4935 -93.4619 -43.6095 -32.3927 51.3502 -38.3601 55.972 19.808 PRESSAVG: 45534500 -7.35774 55.3874 -10.0428 55.3874 18.2542 34.9996 -10.0428 34.9996 -8.09416 GPRESSAVG: 45534500 -5.35626 54.0004 -10.2647 56.1824 19.3754 34.1098 -10.8222 34.2153 -11.1317 TIMING: 45534500 CPU: 26022.2, 0.00847405/step Wall: 26022.2, 0.00847405/step, 10.5114 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45534500 1891.7037 10301.9558 6888.0786 91.8602 -67638.4187 -566.4317 0.0000 0.0000 21995.2115 -27036.0405 310.8735 -49031.2521 -26861.2672 312.0684 74.4619 99.3296 310351.1840 0.9341 0.9625 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 -304.538 363.278 397.943 363.278 249.593 349.512 397.943 349.512 -360.41 GPRESSURE: 45535000 -455.135 483.15 343.208 225.996 506.282 342.888 621.203 269.936 -347.403 PRESSAVG: 45535000 -44.2353 2.09193 -16.8582 2.09193 9.27936 -4.84516 -16.8582 -4.84516 -6.80703 GPRESSAVG: 45535000 -45.656 2.36149 -16.3857 1.79007 9.64495 -3.67195 -16.6365 -4.54073 -7.99088 TIMING: 45535000 CPU: 26026.5, 0.00846064/step Wall: 26026.5, 0.00846064/step, 10.4935 hours remaining, 3875.109375 MB of memory 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 1885.1121 10287.7692 6870.9029 83.3526 -67533.6170 -563.7711 0.0000 0.0000 22039.5157 -26930.7356 311.4996 -48970.2513 -26761.0708 311.0923 -138.4518 -98.7521 312403.0628 -13.9210 -14.6673 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45535000 PRESSURE: 45535500 224.973 -245.708 -41.4315 -245.708 -18.5906 -166.876 -41.4315 -166.876 -44.8778 GPRESSURE: 45535500 391.61 -81.9838 -63.8214 -206.712 -46.4537 -78.1557 18.463 -130.301 -81.0053 PRESSAVG: 45535500 -21.7772 -32.8015 42.1423 -32.8015 17.2254 20.1164 42.1423 20.1164 31.2964 GPRESSAVG: 45535500 -20.2204 -32.2955 41.4544 -33.5391 17.2334 20.2043 44.0109 19.4643 31.6437 TIMING: 45535500 CPU: 26030.7, 0.0084331/step Wall: 26030.7, 0.0084331/step, 10.4582 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45535500 1821.5617 10276.4910 6889.1841 89.2511 -67449.0013 -635.2867 0.0000 0.0000 22172.3924 -26835.4076 313.3777 -49007.8000 -26658.2140 313.2966 53.8348 88.0504 312656.8170 8.9149 9.5522 LDB: ============= START OF LOAD BALANCING ============== 26036.1 LDB: ============== END OF LOAD BALANCING =============== 26036.1 LDB: =============== DONE WITH MIGRATION ================ 26036.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26036.4 LDB: Largest compute 98 load 0.041890 is 14.0% of average load 0.300175 LDB: Average compute 0.010240 is 3.4% of average load 0.300175 LDB: TIME 26036.4 LOAD: AVG 0.300175 MAX 0.324018 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26036.4 LOAD: AVG 0.300175 MAX 0.324018 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26036.4 LOAD: AVG 0.300175 MAX 0.316517 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26036.4 LDB: =============== DONE WITH MIGRATION ================ 26036.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45536000 171.029 7.17522 -253.168 7.17522 226.475 39.1828 -253.168 39.1828 -21.3467 GPRESSURE: 45536000 292.639 47.5114 -198.96 -168.496 257.743 62.5484 -292.635 242.139 -13.6112 PRESSAVG: 45536000 -9.32994 -74.5607 5.40275 -74.5607 26.6739 -47.9393 5.40275 -47.9393 18.2091 GPRESSAVG: 45536000 -10.6148 -73.0154 5.69491 -72.2012 27.0187 -47.623 3.16903 -47.7001 20.0031 TIMING: 45536000 CPU: 26035, 0.00854177/step Wall: 26035, 0.00854177/step, 10.5918 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45536000 1817.3534 10305.7463 6807.6874 80.4906 -67636.6347 -599.8361 0.0000 0.0000 22225.6976 -26999.4957 314.1311 -49225.1932 -26817.8030 311.2606 125.3858 178.9237 310856.2107 11.8510 12.1357 PRESSURE: 45536500 94.3007 -183.574 -17.2183 -183.574 614.597 -79.6283 -17.2183 -79.6283 336.676 GPRESSURE: 45536500 158.25 -1.81118 -263.616 -18.3832 469.209 -105.385 -133.355 -28.4537 436.469 PRESSAVG: 45536500 -16.8892 -49.6748 -28.9389 -49.6748 41.1838 -31.123 -28.9389 -31.123 -7.7947 GPRESSAVG: 45536500 -17.3277 -47.7364 -27.7697 -49.6257 40.5978 -31.4226 -29.4596 -30.6968 -8.70042 TIMING: 45536500 CPU: 26039.2, 0.00841412/step Wall: 26039.2, 0.00841412/step, 10.4323 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45536500 1872.7503 10367.7802 6895.6217 75.8815 -67776.8740 -506.6467 0.0000 0.0000 21822.5242 -27248.9628 308.4327 -49071.4870 -27078.8192 310.3084 348.5245 354.6427 311846.6234 5.5000 4.8566 PRESSURE: 45537000 378.327 -55.4805 145.645 -55.4805 461.176 238.859 145.645 238.859 544.532 GPRESSURE: 45537000 302.816 -0.201353 32.5732 -379.079 565.957 210.162 252.572 -43.1272 544.49 PRESSAVG: 45537000 -56.3112 -84.1028 -56.4844 -84.1028 -8.24564 -3.30085 -56.4844 -3.30085 11.5141 GPRESSAVG: 45537000 -56.1942 -82.6134 -56.9672 -83.8622 -9.71344 -3.36199 -59.7276 -3.2748 11.8883 TIMING: 45537000 CPU: 26043.4, 0.00848024/step Wall: 26043.4, 0.00848024/step, 10.5131 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45537000 1869.4102 10373.0007 6821.3591 86.0715 -67809.3736 -525.7902 0.0000 0.0000 22002.2147 -27183.1075 310.9724 -49185.3223 -27018.9839 309.8513 461.3450 471.0879 310566.2822 -17.6809 -18.0064 PRESSURE: 45537500 -778.842 187.818 -259.953 187.818 -236.44 -126.592 -259.953 -126.592 -467.83 GPRESSURE: 45537500 -790.445 259.702 -299.425 -7.38092 -259.084 -54.4848 -146.238 -119.425 -467.926 PRESSAVG: 45537500 38.2542 4.86889 5.56447 4.86889 -28.1298 -28.5462 5.56447 -28.5462 19.8375 GPRESSAVG: 45537500 37.1965 5.08846 4.68807 6.51707 -27.4992 -30.0905 10.3087 -29.4014 18.0487 TIMING: 45537500 CPU: 26047.6, 0.00847505/step Wall: 26047.6, 0.00847505/step, 10.5055 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45537500 1906.2766 10314.5525 6823.5097 85.2448 -67701.4416 -691.7238 0.0000 0.0000 21961.7403 -27301.8416 310.4004 -49263.5819 -27132.2771 310.2856 -494.3708 -505.8181 311044.5691 9.9873 9.2487 LDB: ============= START OF LOAD BALANCING ============== 26049.6 LDB: ============== END OF LOAD BALANCING =============== 26049.6 LDB: =============== DONE WITH MIGRATION ================ 26049.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26049.9 LDB: Largest compute 2865 load 0.043609 is 14.5% of average load 0.300279 LDB: Average compute 0.010261 is 3.4% of average load 0.300279 LDB: TIME 26050 LOAD: AVG 0.300279 MAX 0.321994 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26050 LOAD: AVG 0.300279 MAX 0.321994 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26050 LOAD: AVG 0.300279 MAX 0.316708 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26050 LDB: =============== DONE WITH MIGRATION ================ 26050 Info: useSync: 1 useProxySync: 0 PRESSURE: 45538000 -183.225 74.9944 -274.226 74.9944 227.52 177.474 -274.226 177.474 -3.52962 GPRESSURE: 45538000 -125.997 -55.0098 -272.917 36.1054 120.944 48.788 -39.7157 314.913 121.325 PRESSAVG: 45538000 -24.4182 13.2175 24.9613 13.2175 29.0628 35.2239 24.9613 35.2239 2.4998 GPRESSAVG: 45538000 -26.101 13.665 24.1204 13.0421 27.877 35.6286 25.0987 38.2219 1.87649 TIMING: 45538000 CPU: 26051.9, 0.00846196/step Wall: 26051.9, 0.00846196/step, 10.4881 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45538000 1855.1837 10231.5957 6815.1687 81.4342 -68213.5318 -378.1220 0.0000 0.0000 22123.4875 -27484.7839 312.6865 -49608.2714 -27315.9730 309.4791 13.5886 38.7573 310558.4720 2.3815 1.2175 PRESSURE: 45538500 574.592 584.912 -247.027 584.912 62.9581 268.676 -247.027 268.676 29.781 GPRESSURE: 45538500 567.575 508.037 49.4824 578.602 41.4393 235.75 -396.484 91.7352 141.505 PRESSAVG: 45538500 -57.4624 -7.87834 -74.0631 -7.87834 50.0189 4.05683 -74.0631 4.05683 -6.23068 GPRESSAVG: 45538500 -57.3069 -9.43684 -73.6743 -8.37633 49.764 3.10781 -75.6232 4.01181 -5.29366 TIMING: 45538500 CPU: 26056.1, 0.00845384/step Wall: 26056.1, 0.00845384/step, 10.4769 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45538500 1841.6943 10298.3714 6836.0950 89.3101 -67711.0907 -432.3454 0.0000 0.0000 21854.4068 -27223.5585 308.8834 -49077.9652 -27035.5141 310.4480 222.4438 250.1730 310586.2204 -4.5581 -4.2788 PRESSURE: 45539000 -121.357 274.135 236.779 274.135 114.933 308.296 236.779 308.296 -208.259 GPRESSURE: 45539000 -144.389 240.955 154.948 274.648 159.329 199.694 358.275 346.813 -213.421 PRESSAVG: 45539000 -82.6412 -28.0832 23.6538 -28.0832 58.7468 -13.0864 23.6538 -13.0864 10.9255 GPRESSAVG: 45539000 -82.5972 -29.3965 24.2879 -28.6446 60.0773 -12.8432 25.0408 -11.4818 10.8385 TIMING: 45539000 CPU: 26060.3, 0.0084927/step Wall: 26060.3, 0.00849271/step, 10.5239 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45539000 1896.4526 10304.4317 6855.0914 85.0167 -67590.4248 -764.7675 0.0000 0.0000 21837.3474 -27376.8526 308.6423 -49214.2000 -27195.3068 310.2549 -71.5613 -66.1602 311061.7062 -4.3229 -3.8938 LDB: ============= START OF LOAD BALANCING ============== 26063.2 LDB: ============== END OF LOAD BALANCING =============== 26063.2 LDB: =============== DONE WITH MIGRATION ================ 26063.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26063.5 LDB: Largest compute 98 load 0.040863 is 13.6% of average load 0.301522 LDB: Average compute 0.010266 is 3.4% of average load 0.301522 LDB: TIME 26063.5 LOAD: AVG 0.301522 MAX 0.324405 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26063.5 LOAD: AVG 0.301522 MAX 0.324405 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26063.5 LOAD: AVG 0.301522 MAX 0.318001 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26063.5 LDB: =============== DONE WITH MIGRATION ================ 26063.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45539500 -485.325 186.416 234.935 186.416 -587.901 -162.818 234.935 -162.818 -748.106 GPRESSURE: 45539500 -315.095 184.467 248.521 119.383 -795.722 -97.3676 229.97 54.9668 -679.096 PRESSAVG: 45539500 -15.8178 -7.47914 -1.75125 -7.47914 28.5109 108.07 -1.75125 108.07 4.58131 GPRESSAVG: 45539500 -15.7866 -8.97808 -1.75766 -5.65801 26.9405 111.143 -2.44683 107.231 5.39853 TIMING: 45539500 CPU: 26064.6, 0.00848032/step Wall: 26064.6, 0.00848032/step, 10.5074 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45539500 1857.3959 10305.7351 6880.8744 74.5813 -67943.9664 -628.5791 0.0000 0.0000 22023.1720 -27430.7869 311.2686 -49453.9588 -27258.6294 309.3283 -607.1104 -596.6378 311788.8474 5.7581 5.5175 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 -725.089 -185.306 -227.582 -185.306 -133.502 116.214 -227.582 116.214 -131.348 GPRESSURE: 45540000 -491.102 -272.179 -176.238 -335.503 -194.535 113.042 -121.249 129.12 -266.255 PRESSAVG: 45540000 -51.1667 -22.7394 -12.5576 -22.7394 76.6718 19.7723 -12.5576 19.7723 -5.55782 GPRESSAVG: 45540000 -49.9003 -21.5417 -11.6281 -21.965 77.2809 19.3162 -11.0927 18.0034 -5.45092 TIMING: 45540000 CPU: 26068.8, 0.00845531/step Wall: 26068.8, 0.0084553/step, 10.4752 hours remaining, 3875.109375 MB of memory 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 1867.6982 10324.4949 6853.0849 94.7209 -67901.6808 -719.5190 0.0000 0.0000 21790.0642 -27691.1367 307.9740 -49481.2009 -27524.1240 308.7706 -329.9796 -317.2975 311468.1044 6.6491 7.3099 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45540000 PRESSURE: 45540500 244.722 363.088 -152.25 363.088 245.258 92.6188 -152.25 92.6188 363.094 GPRESSURE: 45540500 264.623 387.929 -5.90829 496.417 244.77 145.406 -97.5053 -6.91434 412.976 PRESSAVG: 45540500 -24.718 33.1544 13.9685 33.1544 91.5609 -11.8377 13.9685 -11.8377 -25.5673 GPRESSAVG: 45540500 -26.4801 35.1911 13.5953 31.8677 91.7254 -12.3947 11.1666 -12.0301 -24.4363 TIMING: 45540500 CPU: 26073, 0.00846818/step Wall: 26073, 0.00846818/step, 10.49 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45540500 1895.1928 10414.3952 6823.9884 89.8523 -67623.6161 -822.0862 0.0000 0.0000 21935.7900 -27286.4837 310.0336 -49222.2737 -27123.0856 309.1269 284.3581 307.4562 309592.6978 13.7585 13.6030 LDB: ============= START OF LOAD BALANCING ============== 26076.7 LDB: ============== END OF LOAD BALANCING =============== 26076.7 LDB: =============== DONE WITH MIGRATION ================ 26076.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26077 LDB: Largest compute 1392 load 0.044410 is 14.8% of average load 0.300311 LDB: Average compute 0.010269 is 3.4% of average load 0.300311 LDB: TIME 26077 LOAD: AVG 0.300311 MAX 0.326551 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26077.1 LOAD: AVG 0.300311 MAX 0.326551 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26077.1 LOAD: AVG 0.300311 MAX 0.316679 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26077.1 LDB: =============== DONE WITH MIGRATION ================ 26077.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45541000 421.264 93.4863 -458.638 93.4863 475.72 -399.417 -458.638 -399.417 288.177 GPRESSURE: 45541000 427.827 27.6754 -465.843 41.715 424.873 -315.534 -547.988 -391.761 376.244 PRESSAVG: 45541000 -2.70957 -32.5035 2.31904 -32.5035 24.1921 -10.2415 2.31904 -10.2415 -2.98574 GPRESSAVG: 45541000 -2.73244 -32.1494 2.88703 -33.778 23.4444 -9.3461 3.11193 -10.6227 -1.84732 TIMING: 45541000 CPU: 26077.3, 0.00848253/step Wall: 26077.3, 0.00848253/step, 10.5066 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45541000 1860.2940 10279.4468 6871.8391 91.6566 -67741.4512 -662.4267 0.0000 0.0000 22149.6742 -27150.9671 313.0566 -49300.6413 -26985.1086 310.5249 395.0537 409.6482 309783.0226 6.1656 6.2882 PRESSURE: 45541500 -427.452 -80.3229 -320.019 -80.3229 95.719 4.77573 -320.019 4.77573 -110.276 GPRESSURE: 45541500 -401.948 -245.317 -244.757 187.412 19.3109 76.8618 -283.351 56.345 -47.1299 PRESSAVG: 45541500 12.0032 -12.9465 10.509 -12.9465 21.0158 -45.399 10.509 -45.399 -30.7949 GPRESSAVG: 45541500 11.3729 -15.2833 11.3998 -12.1879 20.5753 -45.2911 10.0589 -47.0086 -31.438 TIMING: 45541500 CPU: 26081.5, 0.0084806/step Wall: 26081.5, 0.0084806/step, 10.503 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45541500 1874.6049 10405.5363 6900.1284 71.1326 -67843.4253 -596.0716 0.0000 0.0000 21801.5685 -27386.5262 308.1366 -49188.0947 -27222.2085 310.6973 -147.3362 -143.2556 310930.2140 0.7413 0.1701 PRESSURE: 45542000 -8.77703 10.153 -211.185 10.153 -124.711 191.49 -211.185 191.49 -104.631 GPRESSURE: 45542000 -10.0945 26.8021 -242.982 -71.2626 -90.9768 6.60234 -401.916 465.125 -206.486 PRESSAVG: 45542000 -34.2728 10.077 -2.83547 10.077 69.8199 1.4838 -2.83547 1.4838 -11.5721 GPRESSAVG: 45542000 -33.7701 13.5318 -4.04723 11.7 69.0954 2.50565 0.058969 2.58948 -12.7744 TIMING: 45542000 CPU: 26085.7, 0.00843334/step Wall: 26085.7, 0.00843333/step, 10.4433 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45542000 1928.1617 10368.0116 6793.9064 86.0899 -67730.8745 -713.5534 0.0000 0.0000 21896.4764 -27371.7819 309.4780 -49268.2582 -27204.6340 309.4777 -79.3732 -102.5192 310664.2952 7.9917 7.5169 LDB: ============= START OF LOAD BALANCING ============== 26090.3 LDB: ============== END OF LOAD BALANCING =============== 26090.3 LDB: =============== DONE WITH MIGRATION ================ 26090.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26090.6 LDB: Largest compute 1480 load 0.042109 is 14.0% of average load 0.300631 LDB: Average compute 0.010212 is 3.4% of average load 0.300631 LDB: TIME 26090.6 LOAD: AVG 0.300631 MAX 0.325164 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26090.6 LOAD: AVG 0.300631 MAX 0.325164 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26090.6 LOAD: AVG 0.300631 MAX 0.316772 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26090.6 LDB: =============== DONE WITH MIGRATION ================ 26090.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45542500 -227.171 300.73 131.269 300.73 -267.146 39.9475 131.269 39.9475 420.256 GPRESSURE: 45542500 -225.608 217.559 1.46498 365.794 -195.625 -197.027 74.3545 145.257 366.773 PRESSAVG: 45542500 -3.45347 28.5248 27.9089 28.5248 29.8882 -26.7618 27.9089 -26.7618 -17.9095 GPRESSAVG: 45542500 -2.95857 27.9452 28.0351 26.3616 28.384 -27.4025 26.3679 -27.7913 -16.5214 TIMING: 45542500 CPU: 26090, 0.00849263/step Wall: 26090, 0.00849263/step, 10.5155 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45542500 1824.1245 10413.2086 6839.3417 83.7750 -67773.5929 -697.7263 0.0000 0.0000 21845.8127 -27465.0567 308.7619 -49310.8694 -27298.5750 309.6470 -24.6872 -18.1534 311574.8765 2.8417 2.9680 PRESSURE: 45543000 201.895 9.28166 225.733 9.28166 -152.668 -244.865 225.733 -244.865 197.072 GPRESSURE: 45543000 110.295 10.6754 8.08522 39.649 -16.3105 -327.292 327.032 -95.032 215.713 PRESSAVG: 45543000 -61.7533 -47.6456 12.1257 -47.6456 45.6399 -41.9757 12.1257 -41.9757 -17.8853 GPRESSAVG: 45543000 -61.1908 -47.086 11.3987 -48.2529 44.8202 -43.3306 12.7046 -42.5418 -18.0071 TIMING: 45543000 CPU: 26094.2, 0.00844809/step Wall: 26094.2, 0.00844809/step, 10.4592 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45543000 1866.0521 10277.2897 6848.7524 78.1379 -67990.6500 -520.6072 0.0000 0.0000 21979.2878 -27461.7374 310.6484 -49441.0252 -27281.5390 309.0246 82.0996 103.2324 310828.5456 -11.3329 -11.4593 PRESSURE: 45543500 -122.388 -470.627 -118.501 -470.627 230.141 -278.734 -118.501 -278.734 72.5512 GPRESSURE: 45543500 12.0819 -417.673 -69.6395 -414.294 152.694 -218.584 -140.204 -228.031 103.501 PRESSAVG: 45543500 -94.2266 14.424 24.5462 14.424 33.2469 3.92139 24.5462 3.92139 -0.0675119 GPRESSAVG: 45543500 -92.9708 13.1375 25.2979 14.7105 34.5716 5.5044 25.7235 1.37923 -1.26523 TIMING: 45543500 CPU: 26098.5, 0.00851423/step Wall: 26098.5, 0.00851423/step, 10.5399 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45543500 1866.0500 10372.6200 6868.3593 89.3911 -67985.7189 -545.8570 0.0000 0.0000 21788.1204 -27547.0351 307.9465 -49335.1555 -27377.5038 308.8210 60.1014 89.4256 310291.6949 -20.3491 -19.8882 LDB: ============= START OF LOAD BALANCING ============== 26103.9 LDB: ============== END OF LOAD BALANCING =============== 26103.9 LDB: =============== DONE WITH MIGRATION ================ 26103.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26104.2 LDB: Largest compute 87 load 0.043346 is 14.4% of average load 0.300124 LDB: Average compute 0.010255 is 3.4% of average load 0.300124 LDB: TIME 26104.2 LOAD: AVG 0.300124 MAX 0.323032 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26104.2 LOAD: AVG 0.300124 MAX 0.323032 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26104.2 LOAD: AVG 0.300124 MAX 0.316569 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26104.2 LDB: =============== DONE WITH MIGRATION ================ 26104.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45544000 -336.917 -95.0072 252.48 -95.0072 468.208 -195.103 252.48 -195.103 -16.2288 GPRESSURE: 45544000 -355.408 -150.513 299.115 -161.307 529.173 -259.464 116.167 -192.519 -56.4784 PRESSAVG: 45544000 -68.1479 -44.6424 26.3987 -44.6424 83.7504 13.6837 26.3987 13.6837 21.6337 GPRESSAVG: 45544000 -66.5461 -42.4907 26.1344 -45.0793 82.8299 13.7429 25.5524 13.0549 19.9296 TIMING: 45544000 CPU: 26102.8, 0.008583/step Wall: 26102.8, 0.00858299/step, 10.6238 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45544000 1881.6934 10454.3736 6863.5937 89.5480 -67973.7831 -510.5628 0.0000 0.0000 21832.7624 -27362.3747 308.5775 -49195.1371 -27184.7750 310.1851 38.3541 39.0958 310327.2772 12.4121 12.0712 PRESSURE: 45544500 -468.651 -206.777 -79.545 -206.777 -391.131 -115.053 -79.545 -115.053 -62.0148 GPRESSURE: 45544500 -320.261 -195.336 -193.677 -235.569 -356.95 -150.749 -24.1891 85.3577 -129.165 PRESSAVG: 45544500 0.394283 -16.2495 -15.0442 -16.2495 33.5394 -11.331 -15.0442 -11.331 -13.2862 GPRESSAVG: 45544500 1.04915 -14.7844 -15.4369 -15.3074 32.4306 -12.7464 -12.8448 -10.6022 -14.7311 TIMING: 45544500 CPU: 26107, 0.00840121/step Wall: 26107, 0.00840121/step, 10.3977 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45544500 1914.4554 10413.3878 6824.1166 96.1644 -67779.0806 -756.3966 0.0000 0.0000 22152.5592 -27134.7939 313.0974 -49287.3531 -26969.0566 310.7327 -307.2656 -268.7918 311016.2032 6.8825 6.2495 WRITING COORDINATES TO DCD FILE AT STEP 45545000 WRITING COORDINATES TO RESTART FILE AT STEP 45545000 FINISHED WRITING RESTART COORDINATES PRESSURE: 45545000 180.072 -181.154 -386.666 -181.154 957.013 224.255 -386.666 224.255 218.95 GPRESSURE: 45545000 321.652 -240.665 -306.874 -190.653 948.737 256.239 -266.609 -49.6006 155.233 PRESSAVG: 45545000 -5.60815 -15.9974 -6.92046 -15.9974 -20.8761 -2.73705 -6.92046 -2.73705 29.5479 GPRESSAVG: 45545000 -8.30036 -16.3908 -5.86304 -18.1431 -21.6699 -3.53314 -8.26917 -1.85817 31.0358 TIMING: 45545000 CPU: 26111.2, 0.00846492/step Wall: 26111.2, 0.00846492/step, 10.4753 hours remaining, 3875.109375 MB of memory 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 1859.7921 10431.4038 6854.9944 69.8238 -67870.0040 -569.8790 0.0000 0.0000 21791.3263 -27432.5425 307.9918 -49223.8688 -27266.7503 310.6387 452.0116 475.2076 310057.5411 1.0212 0.3552 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45545000 WRITING VELOCITIES TO RESTART FILE AT STEP 45545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45545500 69.5094 81.684 7.2123 81.684 -262.001 -21.3205 7.2123 -21.3205 -235.675 GPRESSURE: 45545500 9.88805 51.0101 -15.513 -25.545 -218.376 -114.831 -11.7774 26.0032 -253.338 PRESSAVG: 45545500 -41.1947 -44.6941 33.3463 -44.6941 14.2494 1.83837 33.3463 1.83837 -18.5897 GPRESSAVG: 45545500 -39.0921 -45.0632 32.7681 -44.2041 15.0921 1.16793 31.4131 1.97974 -18.6763 TIMING: 45545500 CPU: 26115.4, 0.00839228/step Wall: 26115.4, 0.00839228/step, 10.3843 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45545500 1867.4288 10369.2953 6822.3041 88.7443 -67727.3513 -762.1996 0.0000 0.0000 21916.5314 -27425.2470 309.7614 -49341.7784 -27240.9298 309.4672 -142.7222 -153.9421 311301.3111 -15.1783 -14.2254 LDB: ============= START OF LOAD BALANCING ============== 26117.4 LDB: ============== END OF LOAD BALANCING =============== 26117.4 LDB: =============== DONE WITH MIGRATION ================ 26117.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26117.7 LDB: Largest compute 3258 load 0.041545 is 13.9% of average load 0.299179 LDB: Average compute 0.010245 is 3.4% of average load 0.299179 LDB: TIME 26117.7 LOAD: AVG 0.299179 MAX 0.320759 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26117.7 LOAD: AVG 0.299179 MAX 0.320759 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26117.7 LOAD: AVG 0.299179 MAX 0.315315 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26117.7 LDB: =============== DONE WITH MIGRATION ================ 26117.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45546000 -179.483 -354.939 -70.9348 -354.939 -270.539 -26.117 -70.9348 -26.117 216.15 GPRESSURE: 45546000 -116.626 -312.043 -166.541 -342.304 -301.768 -162.52 -49.4838 95.5 218.467 PRESSAVG: 45546000 -20.9282 -30.2754 -23.6612 -30.2754 14.1346 -30.1106 -23.6612 -30.1106 -26.7078 GPRESSAVG: 45546000 -21.0918 -30.086 -22.3892 -33.6641 13.8485 -30.4403 -22.6209 -29.3932 -24.988 TIMING: 45546000 CPU: 26119.6, 0.00845674/step Wall: 26119.6, 0.00845674/step, 10.4629 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45546000 1954.7364 10409.3180 6868.4621 91.1547 -67772.0308 -708.1041 0.0000 0.0000 22053.2826 -27103.1812 311.6942 -49156.4638 -26936.6909 309.8149 -77.9573 -66.6423 309575.5244 -11.1671 -10.7438 PRESSURE: 45546500 21.4828 -91.0432 -26.9806 -91.0432 -334.335 -112.388 -26.9806 -112.388 -481.954 GPRESSURE: 45546500 49.3107 -262.346 -85.7668 -35.2002 -478.567 -119.868 -116.317 -65.7069 -369.42 PRESSAVG: 45546500 97.4966 -5.13866 26.8198 -5.13866 7.92659 10.9387 26.8198 10.9387 -19.4547 GPRESSAVG: 45546500 96.6466 -2.72618 26.9591 -4.88728 6.64621 11.3071 26.7396 9.74591 -20.1499 TIMING: 45546500 CPU: 26123.9, 0.00851435/step Wall: 26123.9, 0.00851435/step, 10.533 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45546500 1866.0730 10214.7586 6867.8575 88.0008 -67560.2575 -734.3573 0.0000 0.0000 22054.2929 -27203.6320 311.7085 -49257.9249 -27023.2716 311.5036 -264.9353 -266.2256 310351.1858 28.6562 27.7143 PRESSURE: 45547000 211.846 38.9548 4.71167 38.9548 -175.977 317.783 4.71167 317.783 -479.231 GPRESSURE: 45547000 210.085 -86.2427 232.109 -28.5381 -142.445 274.555 -133.901 449.595 -427.39 PRESSAVG: 45547000 -25.582 -5.20895 65.5095 -5.20895 36.4437 63.3624 65.5095 63.3624 -32.3044 GPRESSAVG: 45547000 -27.0239 -8.10585 66.6161 -6.74001 35.1215 64.0762 67.3577 63.0995 -32.083 TIMING: 45547000 CPU: 26128.1, 0.00848022/step Wall: 26128.1, 0.00848022/step, 10.4896 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45547000 1881.6848 10292.8898 6843.1863 82.3214 -67757.9684 -682.3935 0.0000 0.0000 22041.9976 -27298.2821 311.5347 -49340.2797 -27121.6898 310.9346 -147.7871 -119.9167 310469.5699 -7.1476 -7.9952 LDB: ============= START OF LOAD BALANCING ============== 26130.9 LDB: ============== END OF LOAD BALANCING =============== 26130.9 LDB: =============== DONE WITH MIGRATION ================ 26130.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26131.3 LDB: Largest compute 3191 load 0.043407 is 14.4% of average load 0.300782 LDB: Average compute 0.010304 is 3.4% of average load 0.300782 LDB: TIME 26131.3 LOAD: AVG 0.300782 MAX 0.33077 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26131.3 LOAD: AVG 0.300782 MAX 0.33077 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26131.3 LOAD: AVG 0.300782 MAX 0.317189 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26131.3 LDB: =============== DONE WITH MIGRATION ================ 26131.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45547500 201.778 10.7763 432.835 10.7763 -349.458 -13.2841 432.835 -13.2841 -429.155 GPRESSURE: 45547500 12.8957 119.141 435.664 -120.911 -140.987 -159.321 324.688 -248.572 -335.794 PRESSAVG: 45547500 -15.8095 -32.3335 -71.0273 -32.3335 -11.0073 44.4441 -71.0273 44.4441 5.33883 GPRESSAVG: 45547500 -15.0817 -28.8671 -70.3133 -33.0926 -12.038 45.1932 -69.7037 43.3622 5.78385 TIMING: 45547500 CPU: 26132.4, 0.00848734/step Wall: 26132.4, 0.00848734/step, 10.4972 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45547500 1889.5288 10247.6783 6828.7718 85.2154 -67944.9195 -515.5868 0.0000 0.0000 22031.8145 -27377.4975 311.3908 -49409.3120 -27205.1618 310.4302 -192.2781 -154.6285 310881.0895 -7.1593 -7.1120 PRESSURE: 45548000 537.832 -6.37831 -80.2937 -6.37831 -56.4576 -88.5628 -80.2937 -88.5628 468.685 GPRESSURE: 45548000 528.899 -17.3801 -166.283 -23.5453 -127.175 -113.703 -99.028 -102.812 499.905 PRESSAVG: 45548000 64.163 -10.1253 -24.8166 -10.1253 -49.8345 4.35065 -24.8166 4.35065 32.0101 GPRESSAVG: 45548000 63.1056 -9.23174 -26.0348 -8.33762 -47.988 3.68969 -23.3345 6.24891 32.0394 TIMING: 45548000 CPU: 26136.6, 0.00841259/step Wall: 26136.6, 0.00841258/step, 10.4036 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45548000 1858.1546 10228.2752 6849.1511 79.0269 -68155.1155 -518.3183 0.0000 0.0000 21870.1197 -27788.7062 309.1054 -49658.8259 -27609.5505 309.1245 316.6864 300.5431 309833.1621 15.4462 15.7190 PRESSURE: 45548500 -688.287 -300.558 -182.819 -300.558 -790.873 304.654 -182.819 304.654 70.6932 GPRESSURE: 45548500 -690.625 -254.262 -133.083 -252.774 -838.052 104.429 -259.972 235.102 148.087 PRESSAVG: 45548500 27.2501 24.8515 -34.6412 24.8515 -21.8954 0.388019 -34.6412 0.388019 33.0248 GPRESSAVG: 45548500 28.3198 23.1458 -36.209 26.912 -22.6846 -0.136333 -36.3073 1.67772 31.8974 TIMING: 45548500 CPU: 26140.8, 0.00841654/step Wall: 26140.8, 0.00841654/step, 10.4073 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45548500 1872.0730 10354.7028 6831.1446 72.2588 -67763.1293 -701.0244 0.0000 0.0000 21698.4926 -27635.4820 306.6797 -49333.9745 -27465.5534 307.7307 -469.4888 -460.1964 310104.7093 12.7931 12.5109 LDB: ============= START OF LOAD BALANCING ============== 26144.5 LDB: ============== END OF LOAD BALANCING =============== 26144.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26144.5 LDB: ============= START OF LOAD BALANCING ============== 26144.8 LDB: Largest compute 140 load 0.044556 is 14.8% of average load 0.301325 LDB: Average compute 0.010249 is 3.4% of average load 0.301325 LDB: TIME 26144.8 LOAD: AVG 0.301325 MAX 0.329549 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26144.8 LOAD: AVG 0.301325 MAX 0.329549 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26144.8 LOAD: AVG 0.301325 MAX 0.317881 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26144.8 LDB: =============== DONE WITH MIGRATION ================ 26144.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45549000 37.1024 -154.63 -367.113 -154.63 -33.3215 67.2738 -367.113 67.2738 491.672 GPRESSURE: 45549000 10.9397 -97.0187 -299.363 -143.611 -53.8167 -1.53189 -282.708 68.2171 543.775 PRESSAVG: 45549000 -10.4205 -25.4237 -11.0516 -25.4237 -46.5105 46.7838 -11.0516 46.7838 -29.1655 GPRESSAVG: 45549000 -8.68612 -24.3791 -11.7016 -26.7551 -46.3137 48.2412 -12.9326 44.7438 -28.8828 TIMING: 45549000 CPU: 26145, 0.00852014/step Wall: 26145, 0.00852014/step, 10.5342 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45549000 1813.7863 10284.3498 6758.6319 93.0699 -67505.6734 -680.9189 0.0000 0.0000 21550.2017 -27686.5527 304.5838 -49236.7544 -27517.3567 308.6230 165.1509 166.9661 311099.8281 -28.6988 -27.9609 PRESSURE: 45549500 166.767 213.825 127.24 213.825 -349.156 75.9031 127.24 75.9031 -563.273 GPRESSURE: 45549500 74.4061 182.379 57.6656 200.625 -432.926 54.1862 96.8474 185.481 -316.918 PRESSAVG: 45549500 20.5851 3.26561 -1.88791 3.26561 34.0305 5.74761 -1.88791 5.74761 22.0988 GPRESSAVG: 45549500 19.078 -0.0673117 -3.42945 4.885 32.5764 5.79335 -0.945331 3.54096 24.5174 TIMING: 45549500 CPU: 26149.3, 0.00846611/step Wall: 26149.3, 0.00846611/step, 10.4662 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45549500 1908.1600 10346.7270 6855.1159 88.6463 -67865.8861 -659.5172 0.0000 0.0000 21762.5227 -27564.2313 307.5847 -49326.7540 -27391.5405 308.6449 -248.5537 -225.1459 310093.1792 25.5715 25.3906 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 -295.781 -40.4969 -123.056 -40.4969 366.381 -202.76 -123.056 -202.76 -146.527 GPRESSURE: 45550000 -229.194 -20.9452 -15.3587 -51.689 338.543 -144.667 -241.052 -344.224 -108.492 PRESSAVG: 45550000 41.3886 -30.667 -8.42827 -30.667 -60.6507 -0.7447 -8.42827 -0.7447 -1.19713 GPRESSAVG: 45550000 42.7618 -29.7996 -9.71282 -29.7442 -59.2065 0.597702 -9.43625 0.33369 -1.05708 TIMING: 45550000 CPU: 26153.7, 0.00885792/step Wall: 26153.7, 0.00885792/step, 10.9494 hours remaining, 3875.109375 MB of memory 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 1789.8385 10417.5638 6836.6661 71.7186 -67545.9105 -823.5227 0.0000 0.0000 21971.2773 -27282.3689 310.5352 -49253.6462 -27109.3535 309.1650 -25.3091 0.2855 310801.9419 -6.8197 -5.8339 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45550000 LDB: ============= START OF LOAD BALANCING ============== 26158.2 LDB: ============== END OF LOAD BALANCING =============== 26158.2 LDB: =============== DONE WITH MIGRATION ================ 26158.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26158.6 LDB: Largest compute 87 load 0.041896 is 14.0% of average load 0.300180 LDB: Average compute 0.010265 is 3.4% of average load 0.300180 LDB: TIME 26158.6 LOAD: AVG 0.30018 MAX 0.329844 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26158.6 LOAD: AVG 0.30018 MAX 0.329844 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26158.6 LOAD: AVG 0.30018 MAX 0.316672 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26158.6 LDB: =============== DONE WITH MIGRATION ================ 26158.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45550500 -266.814 -169.007 344.375 -169.007 -103.415 -159.631 344.375 -159.631 -317.186 GPRESSURE: 45550500 -320.007 -2.11499 569.172 -238.556 31.0157 -160.061 134.91 -294.548 -266.69 PRESSAVG: 45550500 -14.4766 -0.939391 43.8347 -0.939391 -66.6816 -27.9263 43.8347 -27.9263 -8.62176 GPRESSAVG: 45550500 -17.431 1.34525 43.3584 -2.27821 -65.6129 -29.8439 43.7232 -26.8671 -8.3095 TIMING: 45550500 CPU: 26158, 0.00852029/step Wall: 26158, 0.0085203/step, 10.5308 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45550500 1882.0387 10403.4334 6849.5541 79.4391 -67688.4429 -711.6551 0.0000 0.0000 21977.2516 -27208.3810 310.6196 -49185.6326 -27038.8720 310.3660 -229.1385 -185.2272 310075.7564 -29.9266 -30.4511 PRESSURE: 45551000 257.537 83.5889 325.542 83.5889 378.361 -178.453 325.542 -178.453 236.001 GPRESSURE: 45551000 147.393 298.9 278.05 -45.1335 368.703 -144.578 472.198 -154.81 412.534 PRESSAVG: 45551000 -8.22495 39.6909 -4.34422 39.6909 53.9724 -12.2719 -4.34422 -12.2719 -13.8456 GPRESSAVG: 45551000 -7.2189 39.4675 -5.2165 37.1057 54.033 -12.3938 -4.62303 -12.3393 -15.2443 TIMING: 45551000 CPU: 26162.2, 0.00849401/step Wall: 26162.2, 0.00849401/step, 10.4972 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45551000 1958.4317 10342.1200 6875.2215 78.4964 -67749.9050 -707.1936 0.0000 0.0000 22161.6835 -27041.1455 313.2263 -49202.8290 -26856.4055 311.8388 290.6331 309.5433 309508.6135 10.6340 10.5233 PRESSURE: 45551500 -307.014 69.5906 293.823 69.5906 -236.701 108.116 293.823 108.116 -375.354 GPRESSURE: 45551500 -214.839 44.6375 225.864 -55.1628 -339.479 -10.8921 573.951 117.543 -378.542 PRESSAVG: 45551500 -36.6535 -18.4068 -0.796232 -18.4068 32.5394 0.282629 -0.796232 0.282629 0.821424 GPRESSAVG: 45551500 -37.6476 -20.102 -2.02689 -19.2968 32.4401 1.45069 1.70184 0.34947 1.97228 TIMING: 45551500 CPU: 26166.4, 0.00841853/step Wall: 26166.4, 0.00841853/step, 10.4027 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45551500 1821.3842 10288.3508 6894.1269 77.4132 -67481.9467 -771.2821 0.0000 0.0000 21855.0635 -27316.8902 308.8926 -49171.9537 -27146.5749 310.6981 -306.3562 -310.9534 310335.1273 -1.0976 -1.0784 LDB: ============= START OF LOAD BALANCING ============== 26171.7 LDB: ============== END OF LOAD BALANCING =============== 26171.7 LDB: =============== DONE WITH MIGRATION ================ 26171.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26172.1 LDB: Largest compute 1378 load 0.044162 is 14.7% of average load 0.299603 LDB: Average compute 0.010244 is 3.4% of average load 0.299603 LDB: TIME 26172.1 LOAD: AVG 0.299603 MAX 0.319992 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26172.1 LOAD: AVG 0.299603 MAX 0.319992 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26172.1 LOAD: AVG 0.299603 MAX 0.315935 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26172.1 LDB: =============== DONE WITH MIGRATION ================ 26172.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45552000 419.143 -165.388 -432.732 -165.388 -243.063 15.395 -432.732 15.395 283.8 GPRESSURE: 45552000 440.385 -121.005 -352.614 -138.864 -350.814 -131.113 -373.353 360.55 332.038 PRESSAVG: 45552000 -12.2669 21.4786 -10.776 21.4786 38.2693 -50.3646 -10.776 -50.3646 -2.22767 GPRESSAVG: 45552000 -12.7037 21.8701 -9.36581 22.6053 38.1765 -50.7906 -9.56123 -48.1471 -2.29073 TIMING: 45552000 CPU: 26170.6, 0.00844569/step Wall: 26170.6, 0.00844569/step, 10.4351 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45552000 1845.7316 10234.9615 6855.5639 80.6820 -67943.1128 -531.6189 0.0000 0.0000 21936.8676 -27520.9252 310.0488 -49457.7928 -27340.4333 310.0941 153.2935 140.5364 310209.1076 7.9249 7.7273 PRESSURE: 45552500 53.2884 -255.223 -449.699 -255.223 482.087 -105.434 -449.699 -105.434 257.807 GPRESSURE: 45552500 236.668 -203.985 -131.706 -359.692 541.088 -40.2325 -317.512 -308.782 90.7191 PRESSAVG: 45552500 4.54516 -58.7113 -23.475 -58.7113 24.7619 -64.4537 -23.475 -64.4537 1.0917 GPRESSAVG: 45552500 5.22243 -58.3022 -24.1703 -56.0746 24.0796 -61.8669 -22.3431 -63.8953 2.24996 TIMING: 45552500 CPU: 26174.8, 0.00838697/step Wall: 26174.8, 0.00838697/step, 10.3614 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45552500 1850.3067 10307.9641 6884.2176 93.1674 -67620.8639 -688.4263 0.0000 0.0000 21956.3484 -27217.2861 310.3242 -49173.6345 -27045.3412 309.6708 264.3940 289.4917 311210.0754 10.1329 10.5173 PRESSURE: 45553000 -157.758 215.785 99.4603 215.785 -10.2548 258.626 99.4603 258.626 12.7564 GPRESSURE: 45553000 -131.842 286.064 -7.7545 260.434 36.6812 201.169 122.58 449.33 -11.0427 PRESSAVG: 45553000 -46.1938 -34.0088 -87.4478 -34.0088 2.13502 -42.8658 -87.4478 -42.8658 -10.1966 GPRESSAVG: 45553000 -46.4744 -33.8286 -85.7371 -36.2673 1.94615 -44.2617 -87.9478 -41.5949 -11.4816 TIMING: 45553000 CPU: 26179, 0.00841237/step Wall: 26179, 0.00841237/step, 10.3916 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45553000 1862.6628 10239.9162 6795.2920 80.3474 -67893.3593 -554.9197 0.0000 0.0000 22134.8915 -27335.1692 312.8476 -49470.0607 -27173.3175 310.3666 -51.7522 -35.4012 311105.3964 -18.0851 -18.6700 PRESSURE: 45553500 -232.886 102.523 96.1466 102.523 -34.9146 397.053 96.1466 397.053 -549.446 GPRESSURE: 45553500 -249.071 75 159.985 90.9909 0.676675 399.374 -140.473 305.092 -476.547 PRESSAVG: 45553500 8.41306 -31.6766 -79.5368 -31.6766 -40.3132 39.692 -79.5368 39.692 -27.1748 GPRESSAVG: 45553500 7.0598 -31.5776 -79.4478 -32.5814 -39.1311 40.6909 -79.4559 39.0105 -27.2348 TIMING: 45553500 CPU: 26183.2, 0.00839505/step Wall: 26183.2, 0.00839505/step, 10.3691 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45553500 1849.0913 10446.1950 6773.4039 86.6246 -67855.7751 -578.7755 0.0000 0.0000 21991.1373 -27288.0986 310.8159 -49279.2359 -27120.1209 310.9385 -272.4154 -241.6472 312075.7146 -19.6916 -19.7687 LDB: ============= START OF LOAD BALANCING ============== 26185.2 LDB: ============== END OF LOAD BALANCING =============== 26185.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26185.2 LDB: ============= START OF LOAD BALANCING ============== 26185.5 LDB: Largest compute 1378 load 0.042221 is 14.1% of average load 0.299864 LDB: Average compute 0.010213 is 3.4% of average load 0.299864 LDB: TIME 26185.5 LOAD: AVG 0.299864 MAX 0.324522 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26185.5 LOAD: AVG 0.299864 MAX 0.324522 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26185.5 LOAD: AVG 0.299864 MAX 0.316142 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26185.6 LDB: =============== DONE WITH MIGRATION ================ 26185.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45554000 -424.278 244.237 -72.371 244.237 -557.17 -66.7443 -72.371 -66.7443 -184.024 GPRESSURE: 45554000 -559.708 162.875 -137.1 130.448 -404.787 -17.7417 -89.9132 -14.1122 -153.511 PRESSAVG: 45554000 110.816 42.4116 -34.1274 42.4116 -68.2761 -28.5763 -34.1274 -28.5763 -28.6457 GPRESSAVG: 45554000 112.132 43.9963 -34.0585 42.6944 -69.6454 -29.2794 -34.5607 -29.8311 -28.3718 TIMING: 45554000 CPU: 26187.4, 0.00843565/step Wall: 26187.4, 0.00843565/step, 10.418 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45554000 1877.1895 10323.8178 6813.3780 72.0233 -67739.6684 -712.2360 0.0000 0.0000 21848.5239 -27516.9719 308.8002 -49365.4958 -27343.4871 310.1355 -388.4906 -372.6685 311986.1387 4.6314 4.7049 PRESSURE: 45554500 3.47996 -41.1454 -72.4773 -41.1454 -183.333 32.5725 -72.4773 32.5725 -339.02 GPRESSURE: 45554500 -73.9125 17.097 -161.907 30.898 -53.3124 -3.28186 -247.971 5.78738 -364.574 PRESSAVG: 45554500 26.0114 -28.7566 -94.3488 -28.7566 6.00704 -59.9216 -94.3488 -59.9216 24.4657 GPRESSAVG: 45554500 26.7561 -28.6453 -95.7083 -27.234 5.53235 -58.8504 -94.569 -60.2235 23.4132 TIMING: 45554500 CPU: 26191.6, 0.00836194/step Wall: 26191.6, 0.00836194/step, 10.3258 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45554500 1863.2437 10290.9843 6783.8301 70.9878 -67964.0175 -486.8810 0.0000 0.0000 21926.3542 -27515.4986 309.9002 -49441.8527 -27346.3351 308.3656 -172.9577 -163.9331 312477.8708 18.8281 18.5672 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 -118.292 -293.78 44.1228 -293.78 -158.364 -18.3487 44.1228 -18.3487 -167.722 GPRESSURE: 45555000 5.51929 -264.799 -124.075 -157.818 -115.673 44.0793 -138.382 -190.364 -351.26 PRESSAVG: 45555000 91.7836 -36.6168 -2.73043 -36.6168 -43.496 -54.2777 -2.73043 -54.2777 -7.04969 GPRESSAVG: 45555000 92.0899 -36.8677 -2.12462 -36.8631 -45.7278 -54.6313 -3.4572 -53.335 -6.34575 TIMING: 45555000 CPU: 26195.9, 0.00845244/step Wall: 26195.9, 0.00845244/step, 10.4364 hours remaining, 3875.109375 MB of memory 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 1811.5986 10399.5547 6831.0155 89.1381 -67675.3755 -789.6174 0.0000 0.0000 22126.0259 -27207.6600 312.7223 -49333.6859 -27040.1374 308.6930 -148.1260 -153.8045 310770.3146 13.7460 13.3388 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45555000 LDB: ============= START OF LOAD BALANCING ============== 26198.7 LDB: ============== END OF LOAD BALANCING =============== 26198.7 LDB: =============== DONE WITH MIGRATION ================ 26198.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26199 LDB: Largest compute 145 load 0.045969 is 15.3% of average load 0.300415 LDB: Average compute 0.010221 is 3.4% of average load 0.300415 LDB: TIME 26199 LOAD: AVG 0.300415 MAX 0.319137 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26199 LOAD: AVG 0.300415 MAX 0.319137 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26199 LOAD: AVG 0.300415 MAX 0.316914 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26199 LDB: =============== DONE WITH MIGRATION ================ 26199 Info: useSync: 1 useProxySync: 0 PRESSURE: 45555500 -100.711 198.61 -61.8457 198.61 -426.031 -409.672 -61.8457 -409.672 96.5021 GPRESSURE: 45555500 -96.4365 157.215 -129.646 215.604 -355.297 -215.64 -242.916 -466.271 80.561 PRESSAVG: 45555500 -29.3478 11.7987 9.62845 11.7987 -20.8008 -40.9215 9.62845 -40.9215 4.84753 GPRESSAVG: 45555500 -28.7316 10.1536 9.57198 13.6319 -21.3512 -41.2098 9.9634 -40.9551 3.63541 TIMING: 45555500 CPU: 26200.1, 0.00842748/step Wall: 26200.1, 0.00842748/step, 10.4044 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45555500 1828.5397 10394.9332 6830.9981 94.7811 -67700.4581 -615.9020 0.0000 0.0000 21895.7235 -27271.3844 309.4673 -49167.1079 -27093.6323 311.0277 -143.4131 -123.7241 312378.4772 -15.1004 -15.4824 PRESSURE: 45556000 -39.4263 -238.76 -367.388 -238.76 -30.237 -281.22 -367.388 -281.22 -202.242 GPRESSURE: 45556000 -90.1564 -171.148 -412.158 -213.122 92.8596 -203.001 -143.211 -156.566 -197.711 PRESSAVG: 45556000 -7.53462 -10.9528 -27.0841 -10.9528 42.6526 -50.2927 -27.0841 -50.2927 -2.87599 GPRESSAVG: 45556000 -6.63708 -9.06905 -26.7974 -12.0532 43.0041 -48.9989 -26.3795 -49.9528 -3.58049 TIMING: 45556000 CPU: 26204.3, 0.00841165/step Wall: 26204.3, 0.00841165/step, 10.3837 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45556000 1891.7211 10355.1969 6880.1159 89.1921 -67626.6030 -654.0595 0.0000 0.0000 21981.0135 -27083.4229 310.6728 -49064.4364 -26911.3996 311.2159 -90.6352 -65.0026 310872.7076 10.7473 10.9288 PRESSURE: 45556500 -197.387 -131.458 48.0223 -131.458 320.008 -515.254 48.0223 -515.254 143.684 GPRESSURE: 45556500 -18.7787 -101.966 112.919 -163.423 212.205 -675.073 -77.7082 -573.625 115.023 PRESSAVG: 45556500 -39.63 7.72292 -49.3793 7.72292 79.6401 -23.9231 -49.3793 -23.9231 20.3311 GPRESSAVG: 45556500 -39.5823 5.36999 -48.9333 10.4937 76.7092 -24.074 -49.797 -23.3855 21.1424 TIMING: 45556500 CPU: 26208.5, 0.00842671/step Wall: 26208.5, 0.00842671/step, 10.4011 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45556500 1828.1905 10430.4640 6856.0864 83.4098 -67757.6033 -601.0122 0.0000 0.0000 21883.6443 -27276.8205 309.2966 -49160.4648 -27112.8356 310.4605 88.7684 102.8163 310615.4582 20.1137 19.4231 LDB: ============= START OF LOAD BALANCING ============== 26212.1 LDB: ============== END OF LOAD BALANCING =============== 26212.1 LDB: =============== DONE WITH MIGRATION ================ 26212.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26212.5 LDB: Largest compute 2942 load 0.044696 is 14.9% of average load 0.299955 LDB: Average compute 0.010246 is 3.4% of average load 0.299955 LDB: TIME 26212.5 LOAD: AVG 0.299955 MAX 0.326794 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26212.5 LOAD: AVG 0.299955 MAX 0.326794 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26212.5 LOAD: AVG 0.299955 MAX 0.3162 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26212.5 LDB: =============== DONE WITH MIGRATION ================ 26212.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45557000 -46.016 138.804 -190.548 138.804 418.916 180.133 -190.548 180.133 1039.92 GPRESSURE: 45557000 36.8631 289.996 -203.885 175.133 470.966 49.0826 -164.524 -14.8123 1021.24 PRESSAVG: 45557000 7.925 65.4754 62.0493 65.4754 -59.5335 -19.4935 62.0493 -19.4935 10.4681 GPRESSAVG: 45557000 6.38735 67.0924 62.2156 66.1179 -58.2915 -18.3692 61.6096 -20.628 10.8759 TIMING: 45557000 CPU: 26212.7, 0.00845932/step Wall: 26212.7, 0.00845932/step, 10.4402 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45557000 1851.4653 10283.7674 6810.4857 71.0250 -67782.6654 -539.7675 0.0000 0.0000 22187.6792 -27118.0102 313.5937 -49305.6894 -26938.0995 311.5330 470.9408 509.6885 311639.9319 -13.7135 -13.6761 PRESSURE: 45557500 16.1371 124.768 -423.392 124.768 -578.641 216.442 -423.392 216.442 -399.416 GPRESSURE: 45557500 62.6133 131.83 -134.897 42.6623 -513.65 260.561 -245.191 -62.2422 -504.488 PRESSAVG: 45557500 42.3315 5.86831 19.2883 5.86831 -66.0167 -0.505973 19.2883 -0.505973 1.85287 GPRESSAVG: 45557500 42.9704 2.64701 20.4818 7.75279 -66.9748 -0.557537 19.7629 0.102316 2.1592 TIMING: 45557500 CPU: 26216.9, 0.00842758/step Wall: 26216.9, 0.00842758/step, 10.3999 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45557500 1911.7017 10461.6883 6859.7338 89.6193 -68055.8243 -585.7468 0.0000 0.0000 21906.1400 -27412.6881 309.6145 -49318.8280 -27245.2836 310.3008 -320.6402 -318.5083 311856.6296 -7.2775 -7.2817 PRESSURE: 45558000 55.9948 -472.504 -244.611 -472.504 117.058 540.475 -244.611 540.475 -61.0376 GPRESSURE: 45558000 115.968 -382.064 -144.652 -337.136 123.951 518.446 -235.637 419.565 -83.3101 PRESSAVG: 45558000 27.2517 34.5586 -36.2208 34.5586 -87.1383 8.70785 -36.2208 8.70785 -11.8141 GPRESSAVG: 45558000 26.2694 35.0211 -36.6952 35.5271 -85.1451 7.88516 -34.6982 11.0405 -10.2803 TIMING: 45558000 CPU: 26221.1, 0.00837107/step Wall: 26221.1, 0.00837107/step, 10.329 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45558000 1898.8125 10298.3074 6875.1892 76.3202 -67664.4904 -775.8386 0.0000 0.0000 21978.5975 -27313.1023 310.6386 -49291.6998 -27138.7695 309.5680 37.3385 52.2030 310965.6752 -23.9002 -23.0520 LDB: ============= START OF LOAD BALANCING ============== 26225.6 LDB: ============== END OF LOAD BALANCING =============== 26225.6 LDB: =============== DONE WITH MIGRATION ================ 26225.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26225.9 LDB: Largest compute 1458 load 0.043397 is 14.4% of average load 0.300405 LDB: Average compute 0.010260 is 3.4% of average load 0.300405 LDB: TIME 26226 LOAD: AVG 0.300405 MAX 0.326853 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26226 LOAD: AVG 0.300405 MAX 0.326853 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26226 LOAD: AVG 0.300405 MAX 0.316809 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26226 LDB: =============== DONE WITH MIGRATION ================ 26226 Info: useSync: 1 useProxySync: 0 PRESSURE: 45558500 411.94 283.202 -35.7738 283.202 -270.171 212.435 -35.7738 212.435 -515.586 GPRESSURE: 45558500 298.622 199.185 -193.195 140.901 -119.225 154.746 184.756 294.41 -501.745 PRESSAVG: 45558500 35.8036 43.1758 19.765 43.1758 7.89789 -2.77665 19.765 -2.77665 11.5667 GPRESSAVG: 45558500 37.445 42.84 18.4135 40.6165 6.33938 -2.1142 19.332 -2.94195 9.58011 TIMING: 45558500 CPU: 26225.3, 0.0084344/step Wall: 26225.3, 0.0084344/step, 10.4059 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45558500 1887.2691 10302.2620 6857.2508 81.6708 -67856.3464 -582.7009 0.0000 0.0000 22004.8257 -27305.7690 311.0093 -49310.5947 -27127.4195 309.8668 -124.6058 -107.4494 309765.2265 18.4227 17.7882 PRESSURE: 45559000 -481.797 88.9933 -15.0162 88.9933 -216.78 -55.0894 -15.0162 -55.0894 -124.012 GPRESSURE: 45559000 -423.762 -29.0751 -98.59 -58.0382 -153.416 -71.0127 136.658 -108.655 -215.332 PRESSAVG: 45559000 -58.3457 81.5113 12.9468 81.5113 81.7494 2.0944 12.9468 2.0944 -10.9606 GPRESSAVG: 45559000 -57.7713 83.047 12.1369 83.5064 80.5292 2.07951 11.5315 2.60719 -11.9858 TIMING: 45559000 CPU: 26229.5, 0.00840521/step Wall: 26229.5, 0.00840521/step, 10.3688 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45559000 1872.3662 10363.3525 6756.3622 66.8161 -67696.3634 -644.4085 0.0000 0.0000 21892.5865 -27389.2884 309.4230 -49281.8750 -27214.4324 309.7512 -274.1962 -264.1700 311392.8098 4.1477 3.5907 PRESSURE: 45559500 481.705 -83.0871 -152.543 -83.0871 -26.0832 178.644 -152.543 178.644 271.564 GPRESSURE: 45559500 362.575 -247.099 -170.163 -85.9706 16.9573 204.662 120.104 153.179 374.374 PRESSAVG: 45559500 55.8148 31.9455 2.26563 31.9455 -27.048 7.07035 2.26563 7.07035 1.96642 GPRESSAVG: 45559500 57.3983 31.2197 2.44318 31.9257 -28.9319 5.70093 1.50306 5.94062 0.294198 TIMING: 45559500 CPU: 26233.8, 0.00845366/step Wall: 26233.8, 0.00845366/step, 10.4274 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45559500 1906.7119 10318.5312 6826.4953 80.3055 -67774.2835 -591.2438 0.0000 0.0000 21866.5252 -27366.9582 309.0546 -49233.4834 -27202.0856 309.1949 242.3954 251.3022 310250.4881 10.2444 9.5869 LDB: ============= START OF LOAD BALANCING ============== 26239.1 LDB: ============== END OF LOAD BALANCING =============== 26239.1 LDB: =============== DONE WITH MIGRATION ================ 26239.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26239.5 LDB: Largest compute 3192 load 0.043378 is 14.5% of average load 0.299721 LDB: Average compute 0.010252 is 3.4% of average load 0.299721 LDB: TIME 26239.5 LOAD: AVG 0.299721 MAX 0.337567 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26239.5 LOAD: AVG 0.299721 MAX 0.337567 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26239.5 LOAD: AVG 0.299721 MAX 0.316104 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26239.5 LDB: =============== DONE WITH MIGRATION ================ 26239.5 Info: useSync: 1 useProxySync: 0 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 45.7001 36.1381 22.1787 36.1381 -440.39 -338.505 22.1787 -338.505 -921.178 GPRESSURE: 45560000 -107.633 -132.647 128.428 142.785 -361.332 -235.413 141.581 -131.919 -822.984 PRESSAVG: 45560000 -52.037 -4.92726 -23.0146 -4.92726 47.8444 -13.8806 -23.0146 -13.8806 22.3615 GPRESSAVG: 45560000 -52.8803 -5.45779 -23.6678 -5.45965 46.7615 -12.0261 -24.2622 -13.2828 22.5224 TIMING: 45560000 CPU: 26238, 0.00851004/step Wall: 26238, 0.00851005/step, 10.4957 hours remaining, 3875.109375 MB of memory 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 1880.5974 10343.6004 6890.2633 92.9426 -67662.8648 -666.8066 0.0000 0.0000 22042.8223 -27079.4454 311.5464 -49122.2677 -26908.8286 310.2004 -438.6226 -430.6499 311988.7693 6.0563 5.4679 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45560000 PRESSURE: 45560500 -128.244 498.849 86.2191 498.849 -518.47 158.471 86.2191 158.471 -495.074 GPRESSURE: 45560500 -273.844 342.056 89.1375 227.017 -413.301 0.8316 151.762 183.13 -362.88 PRESSAVG: 45560500 -35.1361 1.76809 -28.0389 1.76809 -8.86378 15.3341 -28.0389 15.3341 -10.8143 GPRESSAVG: 45560500 -34.8491 -0.652655 -26.5345 -1.30835 -9.57138 15.7008 -29.0267 14.6801 -8.97249 TIMING: 45560500 CPU: 26242.3, 0.0085462/step Wall: 26242.3, 0.0085462/step, 10.5391 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45560500 1862.5693 10396.5744 6841.1660 78.8890 -67303.0301 -918.2701 0.0000 0.0000 22099.9056 -26942.1960 312.3532 -49042.1015 -26767.4544 311.2982 -380.5959 -350.0083 311460.3565 -18.2714 -17.7977 PRESSURE: 45561000 -361.404 40.6849 -17.023 40.6849 -267.005 -93.5229 -17.023 -93.5229 -517.234 GPRESSURE: 45561000 -469.297 105.984 -7.49058 -22.3835 -96.1277 -109.338 191.198 123.74 -559.256 PRESSAVG: 45561000 4.93901 -24.7534 -54.7608 -24.7534 1.22811 -16.6576 -54.7608 -16.6576 -2.66403 GPRESSAVG: 45561000 4.3432 -24.6951 -54.6241 -23.9431 4.31677 -14.2611 -53.8479 -15.651 -1.82967 TIMING: 45561000 CPU: 26246.5, 0.00844134/step Wall: 26246.5, 0.00844134/step, 10.4086 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45561000 1852.1519 10328.9245 6838.4280 86.9055 -67464.4952 -756.4454 0.0000 0.0000 22131.0229 -26983.5078 312.7930 -49114.5307 -26806.8246 310.6549 -381.8812 -374.8936 312620.4342 1.1677 2.2768 PRESSURE: 45561500 215.947 -45.9664 -79.9986 -45.9664 -137.107 236.993 -79.9986 236.993 -591.876 GPRESSURE: 45561500 145.22 -12.1034 -157.226 72.0718 12.6204 98.9585 19.0845 186.767 -590.102 PRESSAVG: 45561500 15.9055 21.3353 -26.6313 21.3353 -29.1615 51.0356 -26.6313 51.0356 -31.8712 GPRESSAVG: 45561500 17.5442 22.8769 -27.7556 20.5586 -29.7375 50.5443 -25.4602 49.2568 -30.6493 TIMING: 45561500 CPU: 26250.7, 0.00839122/step Wall: 26250.7, 0.00839122/step, 10.3457 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45561500 1886.8170 10335.9117 6897.4636 86.2518 -67707.5325 -641.6442 0.0000 0.0000 22329.6966 -26813.0361 315.6010 -49142.7327 -26639.6088 311.9460 -171.0119 -144.0870 311317.2042 -15.0424 -14.2809 LDB: ============= START OF LOAD BALANCING ============== 26252.7 LDB: ============== END OF LOAD BALANCING =============== 26252.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26252.7 LDB: ============= START OF LOAD BALANCING ============== 26253 LDB: Largest compute 2942 load 0.047915 is 15.9% of average load 0.300544 LDB: Average compute 0.010242 is 3.4% of average load 0.300544 LDB: TIME 26253 LOAD: AVG 0.300544 MAX 0.32698 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26253 LOAD: AVG 0.300544 MAX 0.32698 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26253 LOAD: AVG 0.300544 MAX 0.317023 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26253 LDB: =============== DONE WITH MIGRATION ================ 26253 Info: useSync: 1 useProxySync: 0 PRESSURE: 45562000 -585.876 23.0482 -256.575 23.0482 -474.148 22.3916 -256.575 22.3916 36.8731 GPRESSURE: 45562000 -677.378 -41.9055 -219.613 226.822 -313.161 163.854 -0.562224 -45.9272 18.5629 PRESSAVG: 45562000 14.9632 -0.759853 4.68675 -0.759853 20.7028 48.2564 4.68675 48.2564 -3.20402 GPRESSAVG: 45562000 15.1034 -1.52358 5.08937 -0.911064 19.8326 48.3866 4.80403 46.1372 -2.52508 TIMING: 45562000 CPU: 26254.9, 0.00842977/step Wall: 26254.9, 0.00842977/step, 10.392 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45562000 1883.8964 10396.9718 6850.5497 80.0702 -67884.5622 -701.9793 0.0000 0.0000 22255.4106 -27119.6428 314.5510 -49375.0534 -26935.6677 312.4733 -341.0504 -323.9921 310750.7015 10.8207 10.8036 PRESSURE: 45562500 -327.066 90.8577 173.316 90.8577 -79.9306 -304.228 173.316 -304.228 230.679 GPRESSURE: 45562500 -293.196 180.581 236.047 85.7674 -44.9873 -252.237 221.335 -82.2274 147.772 PRESSAVG: 45562500 32.7787 -21.6532 -9.13413 -21.6532 -31.1008 -3.95418 -9.13413 -3.95418 -18.4405 GPRESSAVG: 45562500 32.2383 -20.9956 -6.68189 -25.3809 -30.257 -3.77036 -8.95931 -3.43205 -18.3662 TIMING: 45562500 CPU: 26259.1, 0.00839324/step Wall: 26259.1, 0.00839324/step, 10.3458 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45562500 1886.1854 10357.3836 6871.8299 81.8248 -67701.7353 -741.4304 0.0000 0.0000 21862.4495 -27383.4924 308.9970 -49245.9419 -27221.3711 309.9583 -58.7728 -63.4705 312068.0723 -5.5875 -5.4616 PRESSURE: 45563000 -782.984 73.9983 45.1457 73.9983 -733.435 -240.75 45.1457 -240.75 -843.185 GPRESSURE: 45563000 -825.157 58.3185 -35.85 -11.1437 -642.474 -307.884 186.316 -199.992 -772.596 PRESSAVG: 45563000 -33.2183 -78.6472 -33.5048 -78.6472 52.5473 -23.4769 -33.5048 -23.4769 10.0577 GPRESSAVG: 45563000 -33.1018 -78.715 -35.2001 -80.4503 55.3765 -23.9119 -32.8604 -22.1279 10.2926 TIMING: 45563000 CPU: 26263.3, 0.00843037/step Wall: 26263.3, 0.00843037/step, 10.3904 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45563000 1927.2280 10422.8066 6843.5714 94.9551 -67828.7342 -623.8865 0.0000 0.0000 21798.4934 -27365.5660 308.0931 -49164.0595 -27190.7472 310.6406 -786.5344 -746.7424 310954.9382 9.7956 10.8558 LDB: ============= START OF LOAD BALANCING ============== 26266.1 LDB: ============== END OF LOAD BALANCING =============== 26266.1 LDB: =============== DONE WITH MIGRATION ================ 26266.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26266.5 LDB: Largest compute 2882 load 0.043923 is 14.6% of average load 0.300242 LDB: Average compute 0.010236 is 3.4% of average load 0.300242 LDB: TIME 26266.5 LOAD: AVG 0.300242 MAX 0.322826 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26266.5 LOAD: AVG 0.300242 MAX 0.322826 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26266.5 LOAD: AVG 0.300242 MAX 0.316603 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26266.5 LDB: =============== DONE WITH MIGRATION ================ 26266.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45563500 -402.847 174.311 37.6875 174.311 -79.169 -138.637 37.6875 -138.637 -520.21 GPRESSURE: 45563500 -255.152 -144.124 202.041 251.416 -195.081 -287.611 226.2 -155.19 -503.944 PRESSAVG: 45563500 0.272021 -29.982 40.2033 -29.982 61.6292 -16.1292 40.2033 -16.1292 12.1473 GPRESSAVG: 45563500 1.34722 -32.5139 40.1049 -30.6434 60.3 -16.5597 41.4432 -15.9554 10.7738 TIMING: 45563500 CPU: 26267.6, 0.00848509/step Wall: 26267.6, 0.00848509/step, 10.4567 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45563500 1872.5003 10474.5429 6818.8240 81.7877 -67659.2871 -641.8394 0.0000 0.0000 21885.7599 -27167.7116 309.3265 -49053.4716 -27004.0897 310.7481 -334.0752 -318.0589 311874.4702 24.6829 24.1404 PRESSURE: 45564000 -254.409 63.6744 199.429 63.6744 84.4125 338.647 199.429 338.647 588.574 GPRESSURE: 45564000 -23.2013 94.0405 37.4437 -74.628 99.3071 203.589 415.272 407.122 372.487 PRESSAVG: 45564000 -17.4943 30.1081 41.3974 30.1081 34.7414 -47.2455 41.3974 -47.2455 -1.83786 GPRESSAVG: 45564000 -16.1695 28.8492 43.0088 32.0492 35.7914 -47.652 40.5128 -45.969 -3.00533 TIMING: 45564000 CPU: 26271.8, 0.00842338/step Wall: 26271.8, 0.00842338/step, 10.3795 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45564000 1830.3295 10227.6128 6887.8153 89.0959 -67933.2427 -553.1614 0.0000 0.0000 21979.3560 -27472.1947 310.6494 -49451.5507 -27294.8504 310.8145 139.5260 149.5308 311720.6592 5.1364 5.5388 PRESSURE: 45564500 -330.982 65.1298 601.916 65.1298 -536.558 276.272 601.916 276.272 -466.411 GPRESSURE: 45564500 -259.429 56.9716 548.208 -162.443 -402.137 228.559 412.445 93.6224 -513.408 PRESSAVG: 45564500 -62.5719 67.0847 -20.689 67.0847 11.6047 0.752718 -20.689 0.752718 -30.9865 GPRESSAVG: 45564500 -62.864 69.1376 -20.9385 66.1335 11.7247 0.0757334 -21.2079 1.11214 -32.218 TIMING: 45564500 CPU: 26276, 0.00841181/step Wall: 26276, 0.00841181/step, 10.364 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45564500 1832.8700 10244.7003 6859.2772 78.3702 -67598.8582 -744.1591 0.0000 0.0000 21981.8884 -27345.9112 310.6852 -49327.7996 -27163.7319 309.0877 -444.6503 -391.6580 310673.2111 -27.3179 -27.7858 LDB: ============= START OF LOAD BALANCING ============== 26279.7 LDB: ============== END OF LOAD BALANCING =============== 26279.7 LDB: =============== DONE WITH MIGRATION ================ 26279.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26280 LDB: Largest compute 1392 load 0.041465 is 13.8% of average load 0.301126 LDB: Average compute 0.010258 is 3.4% of average load 0.301126 LDB: TIME 26280 LOAD: AVG 0.301126 MAX 0.328323 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26280 LOAD: AVG 0.301126 MAX 0.328323 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26280 LOAD: AVG 0.301126 MAX 0.317593 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26280 LDB: =============== DONE WITH MIGRATION ================ 26280 Info: useSync: 1 useProxySync: 0 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 -341.386 -101.549 -11.2204 -101.549 240.333 158.943 -11.2204 158.943 -98.3718 GPRESSURE: 45565000 -260.263 -42.3969 34.2861 5.64041 181.364 33.7175 -5.28892 130.423 -111.555 PRESSAVG: 45565000 -40.3549 -18.4449 -13.7538 -18.4449 26.9054 -78.7982 -13.7538 -78.7982 -10.6234 GPRESSAVG: 45565000 -41.7342 -16.8719 -14.1043 -20.2337 27.0849 -79.1798 -13.7424 -76.4292 -12.9279 TIMING: 45565000 CPU: 26280.2, 0.00850316/step Wall: 26280.2, 0.00850316/step, 10.4754 hours remaining, 3875.109375 MB of memory 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 1892.4379 10365.7663 6908.1181 91.8322 -67896.2102 -597.0776 0.0000 0.0000 21965.5009 -27269.6325 310.4535 -49235.1333 -27106.4600 309.3225 -66.4751 -63.4846 309670.2140 -8.0243 -9.1924 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45565000 PRESSURE: 45565500 -138.392 -149.343 -230.879 -149.343 -146.756 -221.6 -230.879 -221.6 -169.338 GPRESSURE: 45565500 -75.4877 -142.054 -78.0999 80.4528 -47.6796 -189.159 -231.51 -13.0052 -250.273 PRESSAVG: 45565500 -27.7677 -13.1826 -2.12473 -13.1826 20.1952 -66.1942 -2.12473 -66.1942 3.23732 GPRESSAVG: 45565500 -28.485 -12.1969 -2.13514 -12.8641 21.4238 -65.6658 -3.46807 -67.4957 2.80389 TIMING: 45565500 CPU: 26284.5, 0.00845481/step Wall: 26284.5, 0.00845481/step, 10.4147 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45565500 1839.1165 10309.8812 6829.6530 79.9057 -67376.7997 -773.6077 0.0000 0.0000 21897.3676 -27194.4834 309.4906 -49091.8510 -27021.6394 309.8672 -151.4954 -124.4801 311850.5162 -1.4451 -1.4191 PRESSURE: 45566000 -236.375 -165.532 14.6948 -165.532 191.469 -62.3047 14.6948 -62.3047 305.941 GPRESSURE: 45566000 -282.901 -78.4128 62.2117 -266.78 124.924 50.1546 186.806 -266.998 455.02 PRESSAVG: 45566000 -55.4446 -59.9414 4.86035 -59.9414 40.6959 -15.2637 4.86035 -15.2637 6.83087 GPRESSAVG: 45566000 -56.3581 -61.747 6.61584 -59.0659 40.6092 -14.2668 6.36143 -14.8356 8.99448 TIMING: 45566000 CPU: 26288.7, 0.00847681/step Wall: 26288.7, 0.00847681/step, 10.4406 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45566000 1851.7717 10441.9864 6786.6444 85.6524 -67727.7800 -603.8650 0.0000 0.0000 21786.9008 -27378.6892 307.9293 -49165.5900 -27210.3993 310.6591 87.0119 99.0143 311762.6508 -2.6393 -2.2515 LDB: ============= START OF LOAD BALANCING ============== 26293.2 LDB: ============== END OF LOAD BALANCING =============== 26293.2 LDB: =============== DONE WITH MIGRATION ================ 26293.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26293.6 LDB: Largest compute 2942 load 0.043866 is 14.6% of average load 0.299587 LDB: Average compute 0.010233 is 3.4% of average load 0.299587 LDB: TIME 26293.6 LOAD: AVG 0.299587 MAX 0.328387 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26293.6 LOAD: AVG 0.299587 MAX 0.328387 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26293.6 LOAD: AVG 0.299587 MAX 0.31604 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26293.6 LDB: =============== DONE WITH MIGRATION ================ 26293.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45566500 342.103 192.141 -100.893 192.141 280.237 207.168 -100.893 207.168 27.7966 GPRESSURE: 45566500 394.129 83.019 -48.5488 326.497 172.486 65.896 -200.206 197.996 167.782 PRESSAVG: 45566500 22.385 -39.038 -47.9536 -39.038 -8.01094 8.56105 -47.9536 8.56105 14.4293 GPRESSAVG: 45566500 23.8712 -40.2342 -49.6781 -39.5068 -8.27955 9.67421 -47.8067 11.8553 13.8416 TIMING: 45566500 CPU: 26293, 0.00847887/step Wall: 26293, 0.00847887/step, 10.442 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45566500 1888.1050 10184.3688 6757.3123 85.8709 -67642.6306 -571.3627 0.0000 0.0000 22018.1780 -27280.1584 311.1981 -49298.3364 -27104.3048 309.9314 216.7123 244.7989 311149.9767 9.6011 9.8111 PRESSURE: 45567000 31.1049 109.716 -235.557 109.716 -106.389 412.407 -235.557 412.407 203.785 GPRESSURE: 45567000 -61.4209 220.547 -163.74 104.709 -70.0936 216.317 -380.404 497.018 317.668 PRESSAVG: 45567000 -31.7024 -43.729 13.3736 -43.729 56.1197 33.6591 13.3736 33.6591 30.7029 GPRESSAVG: 45567000 -32.1319 -42.9091 13.04 -43.8762 56.0235 33.15 14.2538 34.1653 31.2305 TIMING: 45567000 CPU: 26297.2, 0.00843208/step Wall: 26297.2, 0.00843208/step, 10.3832 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45567000 1900.7270 10244.8157 6764.8311 83.2731 -67767.2748 -739.5394 0.0000 0.0000 21929.3893 -27583.7780 309.9431 -49513.1673 -27415.6462 310.2365 42.8338 62.0512 310953.8799 18.3734 18.3740 PRESSURE: 45567500 303.083 102.146 -265.805 102.146 -606.577 172.65 -265.805 172.65 331.543 GPRESSURE: 45567500 140.415 -57.1749 -194.077 -47.245 -393.141 108.408 -51.6771 -63.6588 289.863 PRESSAVG: 45567500 -33.757 -10.8792 -7.08639 -10.8792 1.29723 27.793 -7.08639 27.793 0.0659044 GPRESSAVG: 45567500 -36.0388 -9.97074 -6.92735 -12.5948 1.34393 29.0029 -5.69031 27.2222 0.788391 TIMING: 45567500 CPU: 26301.4, 0.00842494/step Wall: 26301.4, 0.00842494/step, 10.3732 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45567500 1863.3469 10328.9119 6806.6951 84.2371 -67498.7533 -650.4124 0.0000 0.0000 21919.8669 -27146.1077 309.8086 -49065.9746 -26976.1406 309.1869 9.3498 12.3789 311218.2900 -10.7979 -11.3022 LDB: ============= START OF LOAD BALANCING ============== 26306.7 LDB: ============== END OF LOAD BALANCING =============== 26306.7 LDB: =============== DONE WITH MIGRATION ================ 26306.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26307.1 LDB: Largest compute 2942 load 0.043776 is 14.6% of average load 0.299851 LDB: Average compute 0.010209 is 3.4% of average load 0.299851 LDB: TIME 26307.1 LOAD: AVG 0.299851 MAX 0.325021 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26307.1 LOAD: AVG 0.299851 MAX 0.325021 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26307.1 LOAD: AVG 0.299851 MAX 0.315198 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26307.1 LDB: =============== DONE WITH MIGRATION ================ 26307.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45568000 -239.198 -605.177 -34.5819 -605.177 -452.951 395.578 -34.5819 395.578 -37.5722 GPRESSURE: 45568000 -201.579 -401.467 -52.5783 -620.076 -239.543 467.983 11.5875 318.997 -220.073 PRESSAVG: 45568000 88.3004 4.80145 17.6824 4.80145 -95.9299 -21.5085 17.6824 -21.5085 -8.09056 GPRESSAVG: 45568000 90.2334 4.41956 18.5083 4.61187 -96.0176 -23.1209 17.9109 -22.754 -9.01432 TIMING: 45568000 CPU: 26305.6, 0.00845101/step Wall: 26305.6, 0.00845101/step, 10.4041 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45568000 1857.7935 10280.7487 6803.1261 92.3680 -67271.2857 -755.3646 0.0000 0.0000 21910.5013 -27082.1125 309.6762 -48992.6139 -26916.4180 310.8160 -243.2403 -220.3985 312796.7637 -5.2400 -4.9328 PRESSURE: 45568500 85.2845 289.486 42.0978 289.486 -455.954 -37.8914 42.0978 -37.8914 -97.5233 GPRESSURE: 45568500 113.578 358.867 175.236 223.727 -374.999 -168.783 -53.9214 -70.427 -86.9932 PRESSAVG: 45568500 -28.5607 -31.4073 0.939215 -31.4073 72.9282 -15.1431 0.939215 -15.1431 -10.4883 GPRESSAVG: 45568500 -28.4991 -30.9606 0.358755 -31.4465 72.5619 -14.91 1.41367 -15.398 -10.2649 TIMING: 45568500 CPU: 26309.8, 0.00839063/step Wall: 26309.8, 0.00839063/step, 10.3286 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45568500 1918.9554 10372.7989 6814.6790 81.6090 -67454.8020 -842.0567 0.0000 0.0000 21814.6164 -27294.2001 308.3210 -49108.8164 -27129.9340 310.4098 -156.0642 -116.1380 310233.7752 11.2931 11.2660 PRESSURE: 45569000 -111.246 -152.972 164.894 -152.972 209.655 260.706 164.894 260.706 -98.0675 GPRESSURE: 45569000 -126.572 -113.956 205.811 50.4156 164.695 73.9781 178.259 265.918 -25.1942 PRESSAVG: 45569000 13.136 -8.72028 27.2909 -8.72028 50.7828 -13.7073 27.2909 -13.7073 0.38917 GPRESSAVG: 45569000 12.8659 -8.82569 28.3411 -7.97411 51.5084 -15.6423 27.1467 -12.862 2.14063 TIMING: 45569000 CPU: 26314, 0.00840775/step Wall: 26314, 0.00840775/step, 10.3485 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45569000 1889.9962 10236.7401 6834.0995 92.2211 -67890.1396 -531.7728 0.0000 0.0000 21922.4821 -27446.3735 309.8455 -49368.8556 -27277.6074 309.9561 0.1139 4.3097 309072.6660 21.4360 22.1716 PRESSURE: 45569500 -740.472 88.5855 55.8377 88.5855 -334.481 161.255 55.8377 161.255 -256.354 GPRESSURE: 45569500 -833.679 126.438 -63.089 103.312 -235.668 107.71 -262.573 -10.2487 -265.242 PRESSAVG: 45569500 -22.0821 27.7422 -13.389 27.7422 -2.31986 -28.1761 -13.389 -28.1761 11.9337 GPRESSAVG: 45569500 -22.0212 27.8035 -13.2848 25.4624 -2.32842 -28.21 -11.8867 -27.6472 11.2328 TIMING: 45569500 CPU: 26318.2, 0.00842049/step Wall: 26318.2, 0.00842049/step, 10.3631 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45569500 1892.4891 10427.3238 6848.3008 88.9098 -67816.3466 -615.3193 0.0000 0.0000 21997.5940 -27177.0484 310.9071 -49174.6424 -27002.5895 310.2184 -443.7689 -444.8630 311156.0137 -4.1561 -4.3722 LDB: ============= START OF LOAD BALANCING ============== 26320.2 LDB: ============== END OF LOAD BALANCING =============== 26320.2 LDB: =============== DONE WITH MIGRATION ================ 26320.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26320.5 LDB: Largest compute 3191 load 0.042362 is 14.2% of average load 0.299295 LDB: Average compute 0.010238 is 3.4% of average load 0.299295 LDB: TIME 26320.5 LOAD: AVG 0.299295 MAX 0.326874 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26320.5 LOAD: AVG 0.299295 MAX 0.326874 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26320.5 LOAD: AVG 0.299295 MAX 0.31554 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26320.5 LDB: =============== DONE WITH MIGRATION ================ 26320.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45570000 30.0377 -157.389 -125.113 -157.389 -57.065 -421.562 -125.113 -421.562 -1023.99 GPRESSURE: 45570000 -12.9479 -80.5062 -99.3845 -61.3685 -13.7353 -568.413 -49.4821 -295.972 -942.595 PRESSAVG: 45570000 -0.781865 -11.9716 6.73964 -11.9716 30.7594 4.27334 6.73964 4.27334 2.68858 GPRESSAVG: 45570000 -1.72101 -13.969 6.19906 -10.7666 30.1655 4.82794 6.31084 5.68093 1.87422 TIMING: 45570000 CPU: 26322.4, 0.00845869/step Wall: 26322.4, 0.00845869/step, 10.4089 hours remaining, 3875.109375 MB of memory 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 1875.2590 10345.4779 6841.8582 79.3924 -67708.7543 -629.4139 0.0000 0.0000 21782.6156 -27413.5651 307.8687 -49196.1807 -27242.8884 311.1320 -350.3375 -323.0927 311639.9684 10.8887 10.1062 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45570000 WRITING COORDINATES TO DCD FILE AT STEP 45570000 WRITING COORDINATES TO RESTART FILE AT STEP 45570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45570500 -91.3567 -79.6507 -10.0125 -79.6507 -380.854 204.981 -10.0125 204.981 400.661 GPRESSURE: 45570500 14.9079 58.253 104.256 14.3962 -297.914 137.527 -115.518 80.3868 263.818 PRESSAVG: 45570500 6.02237 -6.30947 -35.5744 -6.30947 16.3722 2.84392 -35.5744 2.84392 5.59885 GPRESSAVG: 45570500 6.97281 -5.87049 -35.8475 -4.60756 14.6337 0.978125 -36.2271 1.77912 5.48077 TIMING: 45570500 CPU: 26326.7, 0.00847475/step Wall: 26326.7, 0.00847475/step, 10.4275 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45570500 1858.5922 10232.6784 6773.4926 72.6120 -67834.9903 -532.2412 0.0000 0.0000 21805.9159 -27623.9404 308.1980 -49429.8563 -27450.5537 309.2788 -23.8499 -6.3963 312104.8935 9.3311 9.0291 PRESSURE: 45571000 356.728 267.163 -205.037 267.163 121.043 42.9866 -205.037 42.9866 112.566 GPRESSURE: 45571000 483.676 151.609 -126.678 52.8276 142.856 55.6905 -67.8988 84.5106 6.13464 PRESSAVG: 45571000 30.3934 -54.456 7.76512 -54.456 -3.22504 -29.0249 7.76512 -29.0249 -9.46835 GPRESSAVG: 45571000 29.2104 -55.9439 8.90846 -57.256 -2.25643 -29.9099 9.25258 -29.0761 -10.0634 TIMING: 45571000 CPU: 26330.9, 0.00848168/step Wall: 26330.9, 0.00848168/step, 10.4348 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45571000 1903.0400 10299.5040 6793.4651 85.5621 -68042.3195 -491.3744 0.0000 0.0000 21994.3318 -27457.7910 310.8610 -49452.1228 -27285.7190 309.6917 196.7791 210.8890 309883.8168 5.9000 5.6302 LDB: ============= START OF LOAD BALANCING ============== 26333.7 LDB: ============== END OF LOAD BALANCING =============== 26333.7 LDB: =============== DONE WITH MIGRATION ================ 26333.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26334.1 LDB: Largest compute 2891 load 0.042635 is 14.2% of average load 0.299317 LDB: Average compute 0.010232 is 3.4% of average load 0.299317 LDB: TIME 26334.1 LOAD: AVG 0.299317 MAX 0.322119 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26334.1 LOAD: AVG 0.299317 MAX 0.322119 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26334.1 LOAD: AVG 0.299317 MAX 0.315402 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26334.1 LDB: =============== DONE WITH MIGRATION ================ 26334.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45571500 -504.314 108.405 -222.522 108.405 117.784 170.051 -222.522 170.051 -379.178 GPRESSURE: 45571500 -312.297 70.8482 85.5416 59.691 -15.1005 251.285 -193.343 146.044 -405.333 PRESSAVG: 45571500 3.18693 -41.9491 9.34536 -41.9491 56.3573 -51.1317 9.34536 -51.1317 21.1348 GPRESSAVG: 45571500 3.00218 -44.8922 11.692 -38.8939 55.3892 -52.2093 9.11011 -51.8422 20.0486 TIMING: 45571500 CPU: 26335.1, 0.00843161/step Wall: 26335.1, 0.00843161/step, 10.3721 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45571500 1920.5983 10356.8087 6820.9963 91.0707 -67784.9983 -675.2822 0.0000 0.0000 22029.2730 -27241.5335 311.3549 -49270.8066 -27064.0075 310.2867 -255.2362 -244.2435 311059.3566 26.8930 26.1467 PRESSURE: 45572000 -100.074 29.4912 -13.4551 29.4912 -502.628 -70.6944 -13.4551 -70.6944 -202.016 GPRESSURE: 45572000 -92.7367 -183.026 -141.84 78.1596 -364.951 -101.198 119.631 -151.008 -284.29 PRESSAVG: 45572000 33.4086 -19.5675 23.4268 -19.5675 -24.2637 13.8888 23.4268 13.8888 -10.8128 GPRESSAVG: 45572000 33.4355 -19.3964 22.3116 -20.9006 -24.9281 13.9648 26.4086 12.931 -10.0032 TIMING: 45572000 CPU: 26339.3, 0.00841943/step Wall: 26339.3, 0.00841943/step, 10.3559 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45572000 1891.8581 10388.7336 6871.3199 88.4590 -67698.8757 -694.6796 0.0000 0.0000 22077.1580 -27076.0268 312.0317 -49153.1848 -26902.5299 310.8144 -268.2391 -247.3260 310957.0111 -0.5560 -0.4986 PRESSURE: 45572500 -112.549 -79.8287 -13.3472 -79.8287 86.0743 6.20148 -13.3472 6.20148 -475.717 GPRESSURE: 45572500 -97.99 -114.337 -34.4907 62.8323 108.1 -5.03371 39.8112 43.5165 -468.243 PRESSAVG: 45572500 22.185 -38.3678 -3.95578 -38.3678 -33.9195 1.95418 -3.95578 1.95418 4.7815 GPRESSAVG: 45572500 22.8583 -36.6994 -2.50488 -37.4112 -35.1367 2.52322 -5.1686 1.71639 5.55201 TIMING: 45572500 CPU: 26343.6, 0.0084424/step Wall: 26343.6, 0.0084424/step, 10.383 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45572500 1878.7430 10415.3964 6774.4208 85.7627 -67754.3270 -517.0609 0.0000 0.0000 21881.6089 -27235.4560 309.2678 -49117.0649 -27058.8658 310.7749 -167.3973 -152.7112 311001.1505 -2.3177 -2.2421 LDB: ============= START OF LOAD BALANCING ============== 26347.2 LDB: ============== END OF LOAD BALANCING =============== 26347.2 LDB: =============== DONE WITH MIGRATION ================ 26347.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26347.6 LDB: Largest compute 1532 load 0.042321 is 14.1% of average load 0.300366 LDB: Average compute 0.010274 is 3.4% of average load 0.300366 LDB: TIME 26347.6 LOAD: AVG 0.300366 MAX 0.326 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26347.6 LOAD: AVG 0.300366 MAX 0.326 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26347.6 LOAD: AVG 0.300366 MAX 0.316689 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26347.6 LDB: =============== DONE WITH MIGRATION ================ 26347.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45573000 -154.69 -424.931 199.706 -424.931 388.327 -31.8327 199.706 -31.8327 597.513 GPRESSURE: 45573000 -194.178 -441.563 278.07 -402.926 539.891 -167.499 245.978 -21.7591 495.821 PRESSAVG: 45573000 12.4827 -5.04005 -12.3145 -5.04005 48.6649 13.5669 -12.3145 13.5669 3.35308 GPRESSAVG: 45573000 11.7202 -2.96961 -14.7415 -4.08486 48.7386 14.7944 -11.1843 13.8917 2.08244 TIMING: 45573000 CPU: 26347.8, 0.00849379/step Wall: 26347.8, 0.00849379/step, 10.445 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45573000 1846.2956 10291.9419 6874.1383 87.8425 -68085.9102 -558.9471 0.0000 0.0000 21984.4718 -27560.1674 310.7217 -49544.6392 -27382.3627 310.1813 277.0499 280.5114 307975.4660 21.5002 20.8471 PRESSURE: 45573500 -142.876 55.3988 -93.5366 55.3988 -713.795 196.462 -93.5366 196.462 63.9078 GPRESSURE: 45573500 -122.378 116.741 -181.994 -16.5065 -607.654 197.255 -90.9279 316.162 -0.173052 PRESSAVG: 45573500 16.2323 -24.0967 21.0158 -24.0967 -8.26554 -15.8383 21.0158 -15.8383 3.97265 GPRESSAVG: 45573500 17.7735 -24.4711 22.6414 -25.6222 -8.99134 -15.4989 21.2114 -15.9611 4.18299 TIMING: 45573500 CPU: 26352, 0.00841483/step Wall: 26352, 0.00841483/step, 10.3467 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45573500 1916.4837 10302.5900 6798.6049 94.3138 -67966.9272 -644.9587 0.0000 0.0000 21989.3924 -27510.5011 310.7912 -49499.8935 -27336.7580 309.1965 -264.2547 -243.4017 311485.2553 3.9798 4.3217 PRESSURE: 45574000 275.261 157.65 171.608 157.65 -191.264 222.988 171.608 222.988 -65.7474 GPRESSURE: 45574000 229.149 257.863 208.073 46.147 116.829 334.262 279.61 328.777 -185.88 PRESSAVG: 45574000 13.4798 29.6897 -74.5435 29.6897 -20.7952 23.4517 -74.5435 23.4517 -13.1545 GPRESSAVG: 45574000 13.8911 29.0626 -74.765 31.3207 -19.5981 26.4347 -71.9764 23.021 -13.0412 TIMING: 45574000 CPU: 26356.2, 0.00842111/step Wall: 26356.2, 0.00842111/step, 10.3533 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45574000 1804.5667 10371.3107 6848.9370 84.9667 -67984.9294 -509.3723 0.0000 0.0000 21803.6144 -27580.9062 308.1655 -49384.5206 -27415.0899 309.2151 6.0833 53.3660 310002.5915 -6.8233 -6.2494 LDB: ============= START OF LOAD BALANCING ============== 26360.7 LDB: ============== END OF LOAD BALANCING =============== 26360.7 LDB: =============== DONE WITH MIGRATION ================ 26360.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26361.1 LDB: Largest compute 128 load 0.043475 is 14.4% of average load 0.301019 LDB: Average compute 0.010273 is 3.4% of average load 0.301019 LDB: TIME 26361.1 LOAD: AVG 0.301019 MAX 0.331601 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26361.1 LOAD: AVG 0.301019 MAX 0.331601 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26361.1 LOAD: AVG 0.301019 MAX 0.317251 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26361.1 LDB: =============== DONE WITH MIGRATION ================ 26361.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45574500 -31.3496 29.6631 -12.0247 29.6631 416.597 113.977 -12.0247 113.977 101.64 GPRESSURE: 45574500 19.9362 87.3713 111.014 -1.77677 397.469 232.761 225.872 188.46 142.384 PRESSAVG: 45574500 56.8085 5.86141 -23.4118 5.86141 -61.8725 20.2981 -23.4118 20.2981 -36.0266 GPRESSAVG: 45574500 57.1828 6.24539 -25.8595 5.12011 -61.7546 19.7689 -23.865 18.5031 -34.4229 TIMING: 45574500 CPU: 26360.5, 0.00843471/step Wall: 26360.5, 0.00843471/step, 10.3688 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45574500 1829.5064 10333.3971 6867.6320 91.8149 -67943.5719 -530.6959 0.0000 0.0000 21860.0586 -27491.8588 308.9632 -49351.9174 -27324.7916 309.2794 162.2959 186.5966 310375.3463 -13.6968 -12.9983 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 455.346 383.515 205.89 383.515 217.536 179.001 205.89 179.001 80.6943 GPRESSURE: 45575000 429.719 389.996 90.1706 515.642 284.982 79.2008 289.413 58.6551 1.38332 PRESSAVG: 45575000 27.3342 0.968381 53.4837 0.968381 -9.96994 9.24113 53.4837 9.24113 4.69079 GPRESSAVG: 45575000 27.7979 2.30956 54.4633 -0.861974 -9.94192 8.17027 51.8723 8.79148 3.05932 TIMING: 45575000 CPU: 26364.7, 0.00843468/step Wall: 26364.7, 0.00843468/step, 10.3676 hours remaining, 3875.109375 MB of memory 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 1868.9099 10316.7551 6844.4853 92.5427 -68039.3380 -412.2549 0.0000 0.0000 22079.7989 -27249.1010 312.0690 -49328.8999 -27075.9378 308.7304 251.1923 238.6946 310333.7019 7.3517 6.9718 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45575000 PRESSURE: 45575500 534.453 -109.667 -106.208 -109.667 590.831 54.0707 -106.208 54.0707 374.524 GPRESSURE: 45575500 518.776 -113.8 -286.122 -73.9278 681.618 19.6483 -91.2427 -25.8979 426.277 PRESSAVG: 45575500 -5.14034 9.60991 -81.3952 9.60991 9.75969 -37.4002 -81.3952 -37.4002 -26.1911 GPRESSAVG: 45575500 -3.69161 9.11162 -81.1318 9.16848 7.62081 -37.4193 -80.4108 -35.1855 -25.4713 TIMING: 45575500 CPU: 26368.9, 0.00846612/step Wall: 26368.9, 0.00846612/step, 10.4051 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45575500 1863.4031 10357.5597 6851.4450 70.7026 -67790.0282 -594.8049 0.0000 0.0000 21775.2092 -27466.5135 307.7640 -49241.7227 -27300.2712 309.0079 499.9357 542.2235 309391.0278 -7.1906 -7.1807 LDB: ============= START OF LOAD BALANCING ============== 26374.3 LDB: ============== END OF LOAD BALANCING =============== 26374.3 LDB: =============== DONE WITH MIGRATION ================ 26374.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26374.6 LDB: Largest compute 1114 load 0.042544 is 14.2% of average load 0.299214 LDB: Average compute 0.010236 is 3.4% of average load 0.299214 LDB: TIME 26374.6 LOAD: AVG 0.299214 MAX 0.324466 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26374.6 LOAD: AVG 0.299214 MAX 0.324466 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26374.6 LOAD: AVG 0.299214 MAX 0.315469 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26374.6 LDB: =============== DONE WITH MIGRATION ================ 26374.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45576000 -127.452 45.5444 -554.189 45.5444 -92.3705 372.868 -554.189 372.868 -131.45 GPRESSURE: 45576000 -79.0946 -29.3388 -618.054 114.887 25.6899 244.131 -426.175 308.603 -235.403 PRESSAVG: 45576000 -11.2794 -28.1225 -37.2695 -28.1225 53.7878 -15.3752 -37.2695 -15.3752 4.25771 GPRESSAVG: 45576000 -9.82118 -29.2262 -38.658 -27.1965 52.5535 -16.4213 -34.6887 -14.5402 7.51772 TIMING: 45576000 CPU: 26373.1, 0.00847234/step Wall: 26373.1, 0.00847234/step, 10.4116 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45576000 1841.7022 10476.2336 6803.9549 77.3542 -67938.8040 -648.0298 0.0000 0.0000 22042.6261 -27344.9629 311.5436 -49387.5890 -27168.2351 309.0425 -117.0907 -96.2693 311941.2024 15.5887 16.7500 PRESSURE: 45576500 -130.394 -4.80086 -232.14 -4.80086 -242.766 104.956 -232.14 104.956 -473.14 GPRESSURE: 45576500 -130.984 -133.156 -194.181 -267.635 -216.153 110.308 -423.99 272.762 -526.935 PRESSAVG: 45576500 29.4283 -26.3741 -85.646 -26.3741 -32.0694 12.5678 -85.646 12.5678 3.76728 GPRESSAVG: 45576500 27.6752 -25.3398 -86.1422 -27.9056 -31.7586 14.0376 -85.1212 9.97943 5.17868 TIMING: 45576500 CPU: 26377.3, 0.00839745/step Wall: 26377.3, 0.00839745/step, 10.3184 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45576500 1934.8237 10430.8849 6849.3750 85.6130 -67756.9548 -816.6309 0.0000 0.0000 21941.4831 -27331.4060 310.1141 -49272.8891 -27160.4600 310.4665 -282.1000 -291.3574 309783.9332 0.3754 0.3651 PRESSURE: 45577000 -65.0212 -303.096 -458.181 -303.096 -1108.87 -173.702 -458.181 -173.702 -317.532 GPRESSURE: 45577000 -97.3997 -239.955 -523.349 -323.521 -951.609 -136.491 -342.971 -282.696 -434.936 PRESSAVG: 45577000 12.8585 -31.0972 -13.8069 -31.0972 -7.17924 -46.6662 -13.8069 -46.6662 26.4971 GPRESSAVG: 45577000 14.7255 -31.1353 -14.831 -28.9641 -6.22477 -46.7652 -14.5576 -46.3567 26.6428 TIMING: 45577000 CPU: 26381.6, 0.00845384/step Wall: 26381.6, 0.00845384/step, 10.3865 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45577000 1925.1115 10332.9673 6822.1484 80.8828 -67713.5095 -850.7046 0.0000 0.0000 22081.6302 -27321.4739 312.0949 -49403.1041 -27158.4557 311.3317 -497.1414 -494.6483 309506.8009 10.7255 11.7145 PRESSURE: 45577500 3.22188 -159.406 142.535 -159.406 178.716 260.794 142.535 260.794 595.369 GPRESSURE: 45577500 -145.488 -32.018 233.557 -148.225 388.675 493.192 88.7448 11.9144 605.822 PRESSAVG: 45577500 58.6132 -20.5668 -51.9814 -20.5668 -50.1939 90.2804 -51.9814 90.2804 7.58131 GPRESSAVG: 45577500 57.1722 -19.9979 -51.6509 -19.7338 -48.4648 90.7582 -52.343 89.7658 9.07516 TIMING: 45577500 CPU: 26385.8, 0.00844341/step Wall: 26385.8, 0.00844341/step, 10.3725 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45577500 1891.8589 10396.7295 6791.9130 82.2742 -68341.6973 -301.7171 0.0000 0.0000 21956.9290 -27523.7098 310.3324 -49480.6388 -27353.7232 309.8386 259.1022 283.0029 310732.4481 5.3335 5.9275 LDB: ============= START OF LOAD BALANCING ============== 26387.8 LDB: ============== END OF LOAD BALANCING =============== 26387.8 LDB: =============== DONE WITH MIGRATION ================ 26387.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26388.1 LDB: Largest compute 1414 load 0.041684 is 13.9% of average load 0.299338 LDB: Average compute 0.010209 is 3.4% of average load 0.299338 LDB: TIME 26388.1 LOAD: AVG 0.299338 MAX 0.327048 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26388.1 LOAD: AVG 0.299338 MAX 0.327048 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26388.1 LOAD: AVG 0.299338 MAX 0.315344 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26388.1 LDB: =============== DONE WITH MIGRATION ================ 26388.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45578000 470.044 -349.195 -104.626 -349.195 368.585 -337.97 -104.626 -337.97 -218.342 GPRESSURE: 45578000 320.557 96.0739 -66.6108 -119.466 202.756 -160.969 -239.223 -187.688 147.522 PRESSAVG: 45578000 92.5543 -51.3882 9.34367 -51.3882 -31.2412 69.5589 9.34367 69.5589 11.3151 GPRESSAVG: 45578000 94.3378 -49.9206 6.64882 -51.71 -31.7775 69.2125 10.6586 67.9101 11.0588 TIMING: 45578000 CPU: 26390, 0.00844522/step Wall: 26390, 0.00844522/step, 10.3735 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45578000 1813.3091 10338.3625 6820.6005 83.0223 -67824.1214 -605.4539 0.0000 0.0000 21916.2969 -27457.9841 309.7581 -49374.2810 -27292.9075 308.7031 206.7624 223.6118 309532.2901 24.2094 24.5397 PRESSURE: 45578500 -297.715 141.102 203.693 141.102 -272.428 -258.366 203.693 -258.366 350.023 GPRESSURE: 45578500 -212.939 283.32 136.136 93.1487 -179.513 -258.342 324.037 -19.9768 244.876 PRESSAVG: 45578500 55.0206 7.73507 -62.6386 7.73507 -50.5945 22.9475 -62.6386 22.9475 -21.1448 GPRESSAVG: 45578500 54.9401 8.04306 -62.2086 8.78334 -51.8239 23.3225 -63.2086 23.8631 -21.7439 TIMING: 45578500 CPU: 26394.2, 0.00842406/step Wall: 26394.2, 0.00842406/step, 10.3464 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45578500 1826.4959 10461.9904 6797.3596 96.4259 -67816.9798 -690.1054 0.0000 0.0000 22064.5298 -27260.2836 311.8532 -49324.8134 -27089.3440 311.0181 -73.3734 -49.1922 310433.7567 -5.5729 -6.2092 PRESSURE: 45579000 487.717 -27.2125 -141.196 -27.2125 231.225 -227.855 -141.196 -227.855 747.616 GPRESSURE: 45579000 595.901 -198.657 -314.134 62.9703 236.589 -250.887 -104.942 -288.579 692.53 PRESSAVG: 45579000 -13.856 1.01307 -64.5346 1.01307 -18.8966 26.6691 -64.5346 26.6691 13.2654 GPRESSAVG: 45579000 -13.9371 -0.770347 -65.2935 1.74542 -19.2448 27.3856 -61.8902 26.0647 13.4318 TIMING: 45579000 CPU: 26398.4, 0.00844228/step Wall: 26398.4, 0.00844228/step, 10.3676 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45579000 1879.7592 10356.0953 6764.9057 89.0966 -67989.4876 -573.4909 0.0000 0.0000 22030.0775 -27443.0442 311.3662 -49473.1217 -27276.0153 309.8462 488.8527 508.3400 310924.9196 -6.4957 -6.5833 LDB: ============= START OF LOAD BALANCING ============== 26401.3 LDB: ============== END OF LOAD BALANCING =============== 26401.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26401.3 LDB: ============= START OF LOAD BALANCING ============== 26401.6 LDB: Largest compute 128 load 0.045545 is 15.2% of average load 0.298873 LDB: Average compute 0.010180 is 3.4% of average load 0.298873 LDB: TIME 26401.6 LOAD: AVG 0.298873 MAX 0.325349 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26401.6 LOAD: AVG 0.298873 MAX 0.325349 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26401.6 LOAD: AVG 0.298873 MAX 0.314749 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26401.6 LDB: =============== DONE WITH MIGRATION ================ 26401.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45579500 87.1898 -227.951 -243.917 -227.951 243.285 -28.9879 -243.917 -28.9879 19.5441 GPRESSURE: 45579500 -52.2467 -33.6137 -114.221 -366.515 345.593 7.32141 -192.305 83.5279 -3.88042 PRESSAVG: 45579500 -37.6963 -36.788 5.85431 -36.788 45.5766 1.75491 5.85431 1.75491 -4.95119 GPRESSAVG: 45579500 -38.777 -38.0596 6.95144 -36.1755 45.5998 1.72644 4.71039 1.55135 -5.31669 TIMING: 45579500 CPU: 26402.7, 0.00843033/step Wall: 26402.7, 0.00843033/step, 10.3517 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45579500 1906.9079 10267.8867 6800.6631 79.8267 -68035.2710 -489.9565 0.0000 0.0000 21924.6999 -27545.2432 309.8769 -49469.9431 -27366.3566 309.3833 116.6730 96.4886 310611.8616 0.9764 0.5020 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 -274.815 -190.139 170.889 -190.139 161.311 -43.7686 170.889 -43.7686 -60.1903 GPRESSURE: 45580000 -79.5636 -333.259 269.343 -132.831 -26.7025 -56.4026 327.944 -10.2689 -26.4176 PRESSAVG: 45580000 47.3848 -50.4662 -17.186 -50.4662 -51.9239 60.0208 -17.186 60.0208 -1.45539 GPRESSAVG: 45580000 45.7906 -50.0449 -15.4258 -50.2157 -52.771 60.8124 -18.615 58.6431 0.506746 TIMING: 45580000 CPU: 26406.9, 0.00840551/step Wall: 26406.9, 0.00840551/step, 10.3201 hours remaining, 3875.109375 MB of memory 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 1853.5395 10274.3419 6831.6172 87.1707 -67966.7550 -427.1314 0.0000 0.0000 21691.2242 -27655.9928 306.5770 -49347.2170 -27484.0518 307.9770 -57.8982 -44.2279 310831.8168 -1.9982 -2.1579 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45580000 PRESSURE: 45580500 -87.2418 -274.061 159.166 -274.061 -705.239 -107.706 159.166 -107.706 259.773 GPRESSURE: 45580500 -49.3562 -285.887 119.824 -350.43 -668.819 -173.437 290.888 -91.4787 247.389 PRESSAVG: 45580500 -11.0796 -38.641 85.4317 -38.641 -16.059 84.2173 85.4317 84.2173 12.2649 GPRESSAVG: 45580500 -7.45941 -39.0411 85.0577 -37.1565 -16.3317 83.874 84.1272 83.5344 9.6381 TIMING: 45580500 CPU: 26411.1, 0.00838884/step Wall: 26411.1, 0.00838884/step, 10.2985 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45580500 1872.2608 10273.8840 6889.0050 76.8409 -67723.3942 -600.9415 0.0000 0.0000 21882.9868 -27329.3582 309.2873 -49212.3450 -27149.5814 310.2544 -177.5691 -156.9286 310736.3268 -4.9579 -4.7177 LDB: ============= START OF LOAD BALANCING ============== 26414.7 LDB: ============== END OF LOAD BALANCING =============== 26414.7 LDB: =============== DONE WITH MIGRATION ================ 26414.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26415.1 LDB: Largest compute 2961 load 0.043062 is 14.4% of average load 0.298778 LDB: Average compute 0.010230 is 3.4% of average load 0.298778 LDB: TIME 26415.1 LOAD: AVG 0.298778 MAX 0.327152 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26415.1 LOAD: AVG 0.298778 MAX 0.327152 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26415.1 LOAD: AVG 0.298778 MAX 0.315136 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26415.1 LDB: =============== DONE WITH MIGRATION ================ 26415.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45581000 489.444 69.3121 -42.571 69.3121 12.8627 -83.25 -42.571 -83.25 -2.36607 GPRESSURE: 45581000 396.643 8.70809 206.278 12.4375 163.91 18.9459 -125.328 31.6092 -15.3469 PRESSAVG: 45581000 25.7991 16.5354 -0.8709 16.5354 23.7747 128.955 -0.8709 128.955 -8.52545 GPRESSAVG: 45581000 26.9443 17.5999 -2.73689 17.5902 26.7314 129.232 0.361167 127.809 -10.3011 TIMING: 45581000 CPU: 26415.3, 0.00847513/step Wall: 26415.3, 0.00847513/step, 10.4032 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45581000 1837.2514 10228.1068 6781.0490 84.8876 -67849.3039 -589.5054 0.0000 0.0000 21860.5894 -27646.9253 308.9707 -49507.5147 -27470.1268 308.9142 166.6470 181.7355 310845.2461 13.6828 14.4582 PRESSURE: 45581500 -99.0095 173.773 -69.8114 173.773 -61.5705 5.61879 -69.8114 5.61879 109.178 GPRESSURE: 45581500 -151.037 -203.224 -69.883 134.442 54.9356 86.4944 154.229 169.411 89.5616 PRESSAVG: 45581500 46.8788 1.36319 7.80193 1.36319 18.4669 73.7026 7.80193 73.7026 47.1389 GPRESSAVG: 45581500 46.595 2.34817 9.45972 -0.224227 18.2386 73.7691 8.21374 73.214 45.6544 TIMING: 45581500 CPU: 26419.5, 0.0084093/step Wall: 26419.5, 0.0084093/step, 10.3212 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45581500 1820.7319 10293.2675 6827.7951 84.3726 -68045.0607 -524.6087 0.0000 0.0000 21633.9250 -27909.5772 305.7671 -49543.5023 -27749.5345 307.6193 -17.1339 -2.1798 309150.2783 37.4948 36.8293 PRESSURE: 45582000 607.957 -125.921 -37.78 -125.921 709.797 -128.324 -37.78 -128.324 736.594 GPRESSURE: 45582000 460.06 -105.001 -85.2618 -235.776 835.557 -96.776 -23.3639 -306.273 799.055 PRESSAVG: 45582000 5.89557 -9.44432 -1.92578 -9.44432 13.7087 82.106 -1.92578 82.106 24.6997 GPRESSAVG: 45582000 4.57204 -9.45396 -3.73042 -7.20744 13.9282 80.3852 -2.34114 82.885 24.0379 TIMING: 45582000 CPU: 26423.7, 0.00841129/step Wall: 26423.7, 0.00841129/step, 10.3225 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45582000 1834.0658 10286.4552 6783.7126 75.8196 -68128.3901 -394.3904 0.0000 0.0000 21845.9021 -27696.8251 308.7632 -49542.7272 -27530.2016 308.3794 684.7827 698.2242 309055.6006 14.7680 14.1794 LDB: ============= START OF LOAD BALANCING ============== 26428.2 LDB: ============== END OF LOAD BALANCING =============== 26428.2 LDB: =============== DONE WITH MIGRATION ================ 26428.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26428.6 LDB: Largest compute 2942 load 0.044375 is 14.8% of average load 0.299472 LDB: Average compute 0.010221 is 3.4% of average load 0.299472 LDB: TIME 26428.6 LOAD: AVG 0.299472 MAX 0.324213 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26428.6 LOAD: AVG 0.299472 MAX 0.324213 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26428.6 LOAD: AVG 0.299472 MAX 0.314857 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26428.6 LDB: =============== DONE WITH MIGRATION ================ 26428.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45582500 108.272 35.6194 40.0463 35.6194 373.905 -103.236 40.0463 -103.236 -54.5968 GPRESSURE: 45582500 62.3025 -20.8407 -51.9749 157.942 529.379 -115.192 72.1713 -151.942 -146.889 PRESSAVG: 45582500 30.8 26.8979 -59.7832 26.8979 -46.9002 31.5325 -59.7832 31.5325 5.78441 GPRESSAVG: 45582500 32.4999 26.528 -59.6078 26.0592 -46.8696 33.0592 -57.638 30.9412 4.89571 TIMING: 45582500 CPU: 26427.9, 0.00846592/step Wall: 26427.9, 0.00846592/step, 10.3884 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45582500 1848.4421 10334.7784 6824.2022 73.1180 -67866.2007 -635.0561 0.0000 0.0000 21915.0413 -27505.6747 309.7404 -49420.7160 -27333.2340 309.1967 142.5267 148.2642 310507.0596 -3.4386 -3.1580 PRESSURE: 45583000 720.536 -184.995 -217.187 -184.995 438.892 -172.513 -217.187 -172.513 -47.5269 GPRESSURE: 45583000 583.203 -262.059 -229.1 -205.774 482.367 -23.5616 -180.045 -242.873 68.6788 PRESSAVG: 45583000 95.1828 14.2402 17.4452 14.2402 -60.6539 38.5055 17.4452 38.5055 14.6667 GPRESSAVG: 45583000 92.6308 15.6186 17.7134 14.3884 -60.9926 37.4852 17.6026 40.7967 16.0291 TIMING: 45583000 CPU: 26432.1, 0.00840904/step Wall: 26432.1, 0.00840904/step, 10.3174 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45583000 1841.1358 10208.4063 6808.3834 91.9689 -67956.6381 -436.6803 0.0000 0.0000 21902.0343 -27541.3897 309.5565 -49443.4240 -27360.8944 308.3786 370.6337 378.0827 310181.2877 16.3985 15.8891 PRESSURE: 45583500 302.943 -91.3761 -244.276 -91.3761 -147.854 -41.5513 -244.276 -41.5513 -54.3028 GPRESSURE: 45583500 360.881 44.9326 -152.558 -71.6191 -150.715 65.706 -107.381 -49.2217 -53.8015 PRESSAVG: 45583500 66.8128 -8.22492 -47.4844 -8.22492 -92.8354 29.577 -47.4844 29.577 13.8728 GPRESSAVG: 45583500 70.0028 -6.37512 -49.1108 -10.3802 -95.0842 30.2437 -45.5432 28.7424 13.463 TIMING: 45583500 CPU: 26436.4, 0.0084284/step Wall: 26436.4, 0.0084284/step, 10.34 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45583500 1857.5884 10427.4507 6798.4543 87.4081 -67935.2875 -676.3886 0.0000 0.0000 21824.6819 -27616.0929 308.4632 -49440.7748 -27449.6199 308.8639 33.5954 52.1216 311207.8692 -4.0499 -3.8728 LDB: ============= START OF LOAD BALANCING ============== 26441.7 LDB: ============== END OF LOAD BALANCING =============== 26441.7 LDB: =============== DONE WITH MIGRATION ================ 26441.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26442 LDB: Largest compute 2961 load 0.043919 is 14.6% of average load 0.300270 LDB: Average compute 0.010236 is 3.4% of average load 0.300270 LDB: TIME 26442 LOAD: AVG 0.30027 MAX 0.327794 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26442.1 LOAD: AVG 0.30027 MAX 0.327794 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26442.1 LOAD: AVG 0.30027 MAX 0.31676 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26442.1 LDB: =============== DONE WITH MIGRATION ================ 26442.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45584000 40.555 137.574 -499.716 137.574 215.494 -242.439 -499.716 -242.439 401.365 GPRESSURE: 45584000 123.548 176.837 -558.374 364.821 203.821 -175.794 -450.791 -386.776 373.038 PRESSAVG: 45584000 5.45892 48.3622 -39.2156 48.3622 9.35777 3.85064 -39.2156 3.85064 -26.1525 GPRESSAVG: 45584000 6.19348 47.204 -40.7887 49.8251 8.53963 2.30888 -39.2057 5.60917 -25.4094 TIMING: 45584000 CPU: 26440.6, 0.00848356/step Wall: 26440.6, 0.00848356/step, 10.4065 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45584000 1886.6992 10395.8549 6808.9126 90.4724 -68050.1718 -585.5350 0.0000 0.0000 21986.8231 -27466.9448 310.7549 -49453.7679 -27295.6005 309.0752 219.1377 233.4691 312033.3439 -3.7786 -3.5588 PRESSURE: 45584500 584.901 -259.61 -34.0482 -259.61 322.297 -631.441 -34.0482 -631.441 325.902 GPRESSURE: 45584500 513.466 -8.75504 -16.8219 -397.163 388.294 -511.655 -110.107 -650.564 398.415 PRESSAVG: 45584500 19.0918 32.0756 -24.1432 32.0756 -14.4604 -70.0833 -24.1432 -70.0833 -3.05001 GPRESSAVG: 45584500 19.3133 33.532 -26.7536 31.2832 -13.7307 -70.8325 -22.5284 -71.6554 -2.7166 TIMING: 45584500 CPU: 26444.8, 0.00843598/step Wall: 26444.8, 0.00843598/step, 10.347 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45584500 1810.8972 10369.0388 6769.0502 74.5509 -68004.0045 -538.2221 0.0000 0.0000 21979.4094 -27539.2800 310.6501 -49518.6894 -27366.2509 309.3321 411.0332 433.3916 309570.3729 0.5271 0.9553 WRITING COORDINATES TO DCD FILE AT STEP 45585000 WRITING COORDINATES TO RESTART FILE AT STEP 45585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45585000 -335.185 188.87 -3.2557 188.87 -264.522 -15.7496 -3.2557 -15.7496 -156.384 GPRESSURE: 45585000 -125.509 224.64 46.3902 139.233 -174.695 233.862 94.9831 37.5856 -360.259 PRESSAVG: 45585000 53.4077 22.7866 6.39572 22.7866 -35.957 -5.91089 6.39572 -5.91089 -3.93511 GPRESSAVG: 45585000 53.0873 22.8606 8.47865 22.3928 -36.2288 -6.21219 6.64509 -5.80943 -4.72321 TIMING: 45585000 CPU: 26449, 0.00841707/step Wall: 26449, 0.00841707/step, 10.3226 hours remaining, 3875.109375 MB of memory 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 1881.8768 10448.2738 6836.2178 92.5609 -67875.6830 -640.7249 0.0000 0.0000 22061.3722 -27196.1064 311.8086 -49257.4787 -27024.1483 310.9268 -252.0304 -220.1544 309776.1963 4.5052 4.0451 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45585000 PRESSURE: 45585500 562.016 128.378 -16.2555 128.378 575.955 2.28151 -16.2555 2.28151 457.815 GPRESSURE: 45585500 388.792 226.301 13.319 73.1635 695.892 -127.376 9.60742 42.9618 478.389 PRESSAVG: 45585500 35.0577 31.4465 -3.28448 31.4465 -13.1947 -30.4026 -3.28448 -30.4026 -6.07324 GPRESSAVG: 45585500 34.8525 31.4609 -1.87977 31.7475 -14.7388 -30.5463 -4.60754 -32.9741 -5.57145 TIMING: 45585500 CPU: 26453.2, 0.00844915/step Wall: 26453.2, 0.00844915/step, 10.3608 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45585500 1837.6464 10304.2720 6786.7889 80.5903 -67671.3884 -643.7168 0.0000 0.0000 22305.1503 -27000.6574 315.2540 -49305.8076 -26823.3110 311.1434 531.9289 521.0247 310430.5890 5.2633 4.8474 LDB: ============= START OF LOAD BALANCING ============== 26455.2 LDB: ============== END OF LOAD BALANCING =============== 26455.2 LDB: =============== DONE WITH MIGRATION ================ 26455.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26455.6 LDB: Largest compute 87 load 0.041565 is 13.9% of average load 0.299435 LDB: Average compute 0.010229 is 3.4% of average load 0.299435 LDB: TIME 26455.6 LOAD: AVG 0.299435 MAX 0.32252 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26455.6 LOAD: AVG 0.299435 MAX 0.32252 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26455.6 LOAD: AVG 0.299435 MAX 0.315898 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26455.6 LDB: =============== DONE WITH MIGRATION ================ 26455.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45586000 -160.397 -157.559 142.219 -157.559 -143.353 86.8161 142.219 86.8161 -153.762 GPRESSURE: 45586000 -176.964 -213.197 290.8 -80.4129 78.4548 -1.8248 59.4131 126.55 -257.195 PRESSAVG: 45586000 17.9266 -30.756 -24.8463 -30.756 12.4475 6.82924 -24.8463 6.82924 -3.93068 GPRESSAVG: 45586000 18.6143 -34.7281 -27.0717 -30.2703 13.4015 6.0266 -25.9593 6.89457 -4.72502 TIMING: 45586000 CPU: 26457.5, 0.00843008/step Wall: 26457.5, 0.00843008/step, 10.3362 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45586000 1852.8343 10381.1559 6827.9595 72.0639 -67386.8283 -683.0088 0.0000 0.0000 21955.5854 -26980.2381 310.3134 -48935.8235 -26812.1365 311.3281 -152.5036 -118.5679 312086.0375 8.8145 9.0969 PRESSURE: 45586500 145.163 180.981 -143.931 180.981 121.825 357.892 -143.931 357.892 298.597 GPRESSURE: 45586500 121.273 210.736 -75.8255 297.484 150.662 294.549 60.4911 337.564 356.521 PRESSAVG: 45586500 41.3112 -0.0535815 -50.2814 -0.0535816 -79.2646 -8.08185 -50.2814 -8.08185 9.9681 GPRESSAVG: 45586500 40.5953 0.128329 -51.1379 1.18183 -79.3343 -7.90785 -49.7692 -8.36431 10.7556 TIMING: 45586500 CPU: 26461.7, 0.00839882/step Wall: 26461.7, 0.00839882/step, 10.2967 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45586500 1846.8096 10275.0772 6778.7089 87.3908 -67623.4995 -544.6929 0.0000 0.0000 22114.8036 -27065.4023 312.5637 -49180.2058 -26889.9356 311.6785 188.5283 209.4856 311216.9406 -9.3284 -9.3278 PRESSURE: 45587000 -60.4471 385.054 88.8581 385.054 694.403 -28.3834 88.8581 -28.3834 538.031 GPRESSURE: 45587000 -26.0966 409.99 127.041 342.876 599.47 -32.7579 115.124 287.419 667.954 PRESSAVG: 45587000 -18.811 41.5734 -14.7003 41.5734 2.50808 -51.4254 -14.7003 -51.4254 36.7283 GPRESSAVG: 45587000 -18.0262 43.7106 -16.3081 41.2445 4.57637 -52.69 -15.6004 -49.4025 35.9224 TIMING: 45587000 CPU: 26465.9, 0.00838915/step Wall: 26465.9, 0.00838915/step, 10.2837 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45587000 1843.6535 10347.1561 6772.5663 84.1165 -67643.8841 -620.9553 0.0000 0.0000 22148.6754 -27068.6717 313.0425 -49217.3471 -26895.0250 311.2585 390.6622 413.7759 311230.8863 6.8085 7.4909 LDB: ============= START OF LOAD BALANCING ============== 26468.7 LDB: ============== END OF LOAD BALANCING =============== 26468.7 LDB: =============== DONE WITH MIGRATION ================ 26468.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26469 LDB: Largest compute 2862 load 0.044876 is 15.0% of average load 0.299931 LDB: Average compute 0.010230 is 3.4% of average load 0.299931 LDB: TIME 26469 LOAD: AVG 0.299931 MAX 0.322318 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26469 LOAD: AVG 0.299931 MAX 0.322318 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26469 LOAD: AVG 0.299931 MAX 0.316348 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26469 LDB: =============== DONE WITH MIGRATION ================ 26469 Info: useSync: 1 useProxySync: 0 PRESSURE: 45587500 -523.317 -104.286 247.141 -104.286 515.963 81.4715 247.141 81.4715 125.577 GPRESSURE: 45587500 -320.311 -205.626 278.884 -96.194 296.225 74.0544 377.199 130.219 153.671 PRESSAVG: 45587500 8.19134 -42.7412 -39.1343 -42.7412 14.1514 -40.6773 -39.1343 -40.6773 -8.82031 GPRESSAVG: 45587500 8.64416 -43.087 -39.5806 -42.2005 14.0156 -40.9241 -40.1046 -41.8265 -5.81336 TIMING: 45587500 CPU: 26470.1, 0.00844888/step Wall: 26470.1, 0.00844888/step, 10.3557 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45587500 1882.9381 10401.2910 6745.8766 92.3741 -67474.6110 -773.9428 0.0000 0.0000 21953.7519 -27172.3221 310.2875 -49126.0740 -26999.1014 310.9205 39.4078 43.1947 311450.2175 4.5075 5.6155 PRESSURE: 45588000 -521.469 -387.283 -69.703 -387.283 -635.426 138.616 -69.703 138.616 -83.5963 GPRESSURE: 45588000 -547.139 -253.692 -110.471 -235.268 -559.023 278.419 -40.3572 231.469 -84.5592 PRESSAVG: 45588000 40.829 28.8403 10.1694 28.8403 -5.60093 -10.4059 10.1694 -10.4059 12.4317 GPRESSAVG: 45588000 41.4857 29.7516 11.9781 30.5387 -5.39312 -10.144 12.7366 -9.33883 12.5718 TIMING: 45588000 CPU: 26474.3, 0.00841725/step Wall: 26474.3, 0.00841725/step, 10.3158 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45588000 1857.9885 10390.8010 6824.3454 83.1716 -67491.4032 -756.8708 0.0000 0.0000 21764.8261 -27327.1414 307.6173 -49091.9675 -27160.3257 310.1545 -413.4973 -396.9071 311652.4636 15.8866 16.2215 PRESSURE: 45588500 -213.975 -345.444 -321.977 -345.444 -60.6387 115.232 -321.977 115.232 -600.305 GPRESSURE: 45588500 -106.986 -349.372 -190.739 -420.948 -135.295 0.753716 -284.49 150.218 -617.1 PRESSAVG: 45588500 -32.2278 -66.4421 -45.5938 -66.4421 1.52208 -54.4342 -45.5938 -54.4342 1.11326 GPRESSAVG: 45588500 -32.0587 -64.3226 -47.2484 -68.5705 2.46127 -53.15 -46.6959 -55.6329 -0.926265 TIMING: 45588500 CPU: 26478.5, 0.00843438/step Wall: 26478.5, 0.00843438/step, 10.3356 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45588500 1869.2399 10347.2787 6824.4231 80.6862 -67981.8971 -561.3352 0.0000 0.0000 21831.8760 -27589.7286 308.5649 -49421.6045 -27418.8687 309.3903 -291.6396 -286.4602 312297.1495 -9.8642 -10.1746 LDB: ============= START OF LOAD BALANCING ============== 26482.2 LDB: ============== END OF LOAD BALANCING =============== 26482.2 LDB: =============== DONE WITH MIGRATION ================ 26482.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26482.5 LDB: Largest compute 2862 load 0.043061 is 14.4% of average load 0.299997 LDB: Average compute 0.010217 is 3.4% of average load 0.299997 LDB: TIME 26482.5 LOAD: AVG 0.299997 MAX 0.323502 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26482.5 LOAD: AVG 0.299997 MAX 0.323502 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26482.5 LOAD: AVG 0.299997 MAX 0.315728 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26482.5 LDB: =============== DONE WITH MIGRATION ================ 26482.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45589000 289.893 -76.3215 -102.246 -76.3215 559.173 -161.524 -102.246 -161.524 -321.038 GPRESSURE: 45589000 328.897 75.8019 -76.446 64.181 557.715 -353.147 -11.8568 -14.8683 -281.772 PRESSAVG: 45589000 8.91467 -58.4996 23.2337 -58.4996 -14.7316 -56.5743 23.2337 -56.5743 -8.37901 GPRESSAVG: 45589000 8.98448 -58.3487 21.9899 -57.4701 -15.8991 -57.034 24.4734 -57.3795 -6.60796 TIMING: 45589000 CPU: 26482.7, 0.00840678/step Wall: 26482.7, 0.00840678/step, 10.3006 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45589000 1905.8697 10306.2232 6837.5690 78.9158 -67803.2082 -521.6407 0.0000 0.0000 22020.0970 -27176.1742 311.2252 -49196.2712 -27008.0896 310.3369 176.0091 201.6132 309718.1902 -4.7320 -4.5075 PRESSURE: 45589500 585.131 35.2982 -436.228 35.2982 237.683 -84.7099 -436.228 -84.7099 697.977 GPRESSURE: 45589500 459.221 122.944 -413.371 130.342 259.315 -91.346 -337.494 -63.5386 806.09 PRESSAVG: 45589500 -36.4035 -38.321 -1.02748 -38.321 49.799 4.59759 -1.02748 4.59759 7.15725 GPRESSAVG: 45589500 -33.5702 -36.9766 0.757818 -39.4552 50.9889 5.92628 -3.39223 4.98429 6.71152 TIMING: 45589500 CPU: 26486.9, 0.00839666/step Wall: 26486.9, 0.00839666/step, 10.2871 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45589500 1856.4082 10416.5464 6820.2648 85.7414 -68032.9221 -424.7842 0.0000 0.0000 22089.5209 -27189.2248 312.2064 -49278.7457 -27021.8281 312.0274 506.9300 508.2086 309706.0245 6.8509 8.0434 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 -438.858 -171.088 -178.393 -171.088 -32.3837 -313.118 -178.393 -313.118 362.365 GPRESSURE: 45590000 -126.088 -108.592 -155.011 158.725 -50.5059 -327.984 -184.497 -149.748 133.909 PRESSAVG: 45590000 -52.9766 -43.313 16.9941 -43.313 0.624411 -70.5612 16.9941 -70.5612 11.0408 GPRESSAVG: 45590000 -52.2787 -44.8279 18.5058 -43.5286 -0.546749 -70.7429 17.7993 -69.4182 10.9161 TIMING: 45590000 CPU: 26491.1, 0.00847921/step Wall: 26491.1, 0.00847921/step, 10.387 hours remaining, 3875.109375 MB of memory 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 1907.7675 10370.6336 6816.9639 77.9732 -67683.0826 -682.3855 0.0000 0.0000 22053.4287 -27138.7011 311.6963 -49192.1298 -26964.4079 311.3451 -36.2921 -14.2284 309964.6038 -13.7705 -13.9698 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45590000 LDB: ============= START OF LOAD BALANCING ============== 26495.6 LDB: ============== END OF LOAD BALANCING =============== 26495.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26495.6 LDB: ============= START OF LOAD BALANCING ============== 26496 LDB: Largest compute 1194 load 0.043298 is 14.4% of average load 0.301036 LDB: Average compute 0.010271 is 3.4% of average load 0.301036 LDB: TIME 26496 LOAD: AVG 0.301036 MAX 0.320477 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26496 LOAD: AVG 0.301036 MAX 0.320477 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26496 LOAD: AVG 0.301036 MAX 0.317585 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26496 LDB: =============== DONE WITH MIGRATION ================ 26496 Info: useSync: 1 useProxySync: 0 PRESSURE: 45590500 769.935 -254.811 -131.812 -254.811 359.212 162.152 -131.812 162.152 -18.6716 GPRESSURE: 45590500 750.933 -166.838 -253.362 -261.139 285.541 313.083 19.5877 129.891 118.587 PRESSAVG: 45590500 65.2526 -35.0209 -36.3598 -35.0209 -26.2568 13.0156 -36.3598 13.0156 -13.9396 GPRESSAVG: 45590500 64.582 -35.3664 -35.0761 -35.4206 -24.103 14.4332 -37.0772 12.5949 -13.8168 TIMING: 45590500 CPU: 26495.4, 0.00840956/step Wall: 26495.4, 0.00840956/step, 10.3005 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45590500 1860.7870 10431.2134 6881.3481 83.7003 -67749.6904 -526.3032 0.0000 0.0000 22075.1651 -26943.7797 312.0035 -49018.9448 -26771.8490 311.8483 370.1584 385.0202 310938.9418 8.3521 8.8874 PRESSURE: 45591000 -244.125 89.6587 -232.19 89.6587 -1062.11 -291.916 -232.19 -291.916 780.377 GPRESSURE: 45591000 -189.126 155.227 -160.353 84.563 -965.547 -154.571 -244.43 -248.756 654.961 PRESSAVG: 45591000 135.273 -68.2944 -21.3637 -68.2944 -144.016 -46.3359 -21.3637 -46.3359 -41.2359 GPRESSAVG: 45591000 137.155 -67.7489 -22.3856 -67.6859 -144.543 -46.4212 -21.153 -48.0425 -42.9004 TIMING: 45591000 CPU: 26499.5, 0.00837219/step Wall: 26499.5, 0.00837219/step, 10.2536 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45591000 1879.0132 10144.0879 6788.8120 82.4580 -67667.0946 -665.3408 0.0000 0.0000 21861.5136 -27576.5506 308.9838 -49438.0642 -27399.1299 310.2325 -175.2862 -166.5706 310886.2847 -16.6596 -16.7628 PRESSURE: 45591500 -108.268 232.383 -43.2475 232.383 80.4361 -278.717 -43.2475 -278.717 -394.707 GPRESSURE: 45591500 0.839873 209.346 -35.6497 159.689 -43.4153 -252.796 -49.3981 -92.1453 -285.157 PRESSAVG: 45591500 82.6026 58.4748 -44.0002 58.4748 -85.9493 -3.55526 -44.0002 -3.55526 9.30089 GPRESSAVG: 45591500 82.5569 59.816 -44.9511 57.3522 -86.1526 -7.27902 -41.9441 -3.03866 8.9723 TIMING: 45591500 CPU: 26503.7, 0.00841932/step Wall: 26503.7, 0.00841932/step, 10.3102 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45591500 1884.4793 10373.2137 6797.8098 76.1969 -67851.0592 -623.1153 0.0000 0.0000 21991.1242 -27351.3506 310.8157 -49342.4748 -27172.2976 309.5645 -140.8464 -109.2440 310033.1216 1.9847 1.7922 LDB: ============= START OF LOAD BALANCING ============== 26509.1 LDB: ============== END OF LOAD BALANCING =============== 26509.1 LDB: =============== DONE WITH MIGRATION ================ 26509.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26509.4 LDB: Largest compute 2942 load 0.041682 is 13.9% of average load 0.300355 LDB: Average compute 0.010223 is 3.4% of average load 0.300355 LDB: TIME 26509.4 LOAD: AVG 0.300355 MAX 0.324685 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26509.4 LOAD: AVG 0.300355 MAX 0.324685 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26509.4 LOAD: AVG 0.300355 MAX 0.316202 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26509.4 LDB: =============== DONE WITH MIGRATION ================ 26509.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45592000 -27.2219 -513.132 -321.596 -513.132 348.598 -65.3078 -321.596 -65.3078 101.805 GPRESSURE: 45592000 87.4271 -400.241 -162.882 -426.478 330.211 -114.623 -323.586 -147.494 66.5405 PRESSAVG: 45592000 54.3854 26.8364 1.03747 26.8364 -55.1139 -48.4233 1.03747 -48.4233 -34.0507 GPRESSAVG: 45592000 56.053 24.7406 1.26433 27.3471 -55.9269 -46.415 -0.400286 -48.9272 -32.851 TIMING: 45592000 CPU: 26508, 0.00842648/step Wall: 26508, 0.00842648/step, 10.3178 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45592000 1820.3442 10295.0180 6848.9151 80.9482 -67721.2216 -679.8627 0.0000 0.0000 21833.4163 -27522.4424 308.5867 -49355.8588 -27350.2796 310.0619 141.0604 161.3929 310696.2783 -11.5931 -10.9083 PRESSURE: 45592500 -74.506 -39.9242 51.5102 -39.9242 721.848 309.04 51.5102 309.04 -22.6684 GPRESSURE: 45592500 52.2154 -57.5894 97.2584 105.381 563.249 254.109 -29.0337 172.266 33.221 PRESSAVG: 45592500 41.7445 9.37025 -38.0498 9.37025 -36.2737 9.67126 -38.0498 9.67126 -10.473 GPRESSAVG: 45592500 42.4602 7.50865 -39.6548 9.46068 -35.1735 8.24115 -38.5168 9.78635 -9.46821 TIMING: 45592500 CPU: 26512.2, 0.00839291/step Wall: 26512.2, 0.00839291/step, 10.2755 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45592500 1891.2358 10476.2543 6814.5661 84.9118 -67584.3167 -669.2975 0.0000 0.0000 21884.1016 -27102.5447 309.3031 -48986.6463 -26933.1041 310.2787 208.2246 216.2286 310548.5399 -1.6674 -0.7272 PRESSURE: 45593000 -352.697 261.562 -103.783 261.562 -276.26 -258.13 -103.783 -258.13 -384.207 GPRESSURE: 45593000 -368.978 177.307 22.591 159.561 -377.796 -200.538 -229.087 -229.797 -233.375 PRESSAVG: 45593000 15.527 13.4787 -29.8721 13.4787 -29.8026 -40.0581 -29.8721 -40.0581 8.06555 GPRESSAVG: 45593000 15.9219 14.4225 -29.2005 12.1214 -28.7294 -39.0184 -31.8179 -40.0688 8.20924 TIMING: 45593000 CPU: 26516.4, 0.00842493/step Wall: 26516.4, 0.00842493/step, 10.3135 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45593000 1862.9641 10369.8970 6793.8200 96.6407 -67934.0993 -585.5492 0.0000 0.0000 22124.2075 -27272.1192 312.6966 -49396.3267 -27103.0000 311.1745 -337.7215 -326.7163 311028.4173 -2.0700 -1.5328 PRESSURE: 45593500 99.2732 -279.795 19.0178 -279.795 91.0245 -101.711 19.0178 -101.711 -153.91 GPRESSURE: 45593500 136.252 -259.357 132.536 -85.8276 7.21742 -144.607 10.8742 -307.351 -67.3372 PRESSAVG: 45593500 43.17 -13.3272 -27.8251 -13.3272 -2.51442 11.5838 -27.8251 11.5838 -6.93369 GPRESSAVG: 45593500 43.3626 -14.1372 -27.7473 -13.4036 -2.01391 13.9598 -25.9488 11.7046 -5.92402 TIMING: 45593500 CPU: 26520.6, 0.00839503/step Wall: 26520.6, 0.00839503/step, 10.2758 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45593500 1869.7401 10408.2033 6789.0314 85.3094 -68069.5968 -463.3285 0.0000 0.0000 21961.0434 -27419.5977 310.3905 -49380.6410 -27251.3503 310.4427 12.1293 25.3773 310780.9973 11.2406 11.8082 LDB: ============= START OF LOAD BALANCING ============== 26522.5 LDB: ============== END OF LOAD BALANCING =============== 26522.5 LDB: =============== DONE WITH MIGRATION ================ 26522.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26522.9 LDB: Largest compute 130 load 0.044737 is 14.9% of average load 0.300010 LDB: Average compute 0.010244 is 3.4% of average load 0.300010 LDB: TIME 26522.9 LOAD: AVG 0.30001 MAX 0.323268 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26522.9 LOAD: AVG 0.30001 MAX 0.323268 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26522.9 LOAD: AVG 0.30001 MAX 0.31644 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26522.9 LDB: =============== DONE WITH MIGRATION ================ 26522.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45594000 290.888 -175.677 397.86 -175.677 -186.381 49.6377 397.86 49.6377 52.9244 GPRESSURE: 45594000 404.193 -211.3 495.064 -457.259 -181.837 139.355 354.301 -50.6425 16.1844 PRESSAVG: 45594000 -45.3057 -2.40195 2.7615 -2.40195 4.2786 38.5628 2.7615 38.5628 -2.23739 GPRESSAVG: 45594000 -44.7936 -4.08061 5.08117 -3.3506 5.38355 38.4554 1.76423 37.6288 -1.52786 TIMING: 45594000 CPU: 26524.8, 0.00839337/step Wall: 26524.8, 0.00839337/step, 10.2726 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45594000 1831.1866 10171.0513 6761.0042 82.1056 -67708.3140 -565.9404 0.0000 0.0000 21910.2537 -27518.6530 309.6727 -49428.9067 -27346.1604 307.9818 52.4770 79.5134 311625.2729 -14.4215 -13.6460 PRESSURE: 45594500 -173.981 -39.9147 -109.869 -39.9147 -481.313 191.176 -109.869 191.176 -89.397 GPRESSURE: 45594500 -238.924 -175.164 -52.933 16.2011 -371.367 140.023 -292.61 279.57 -77.9579 PRESSAVG: 45594500 3.85539 -27.1907 -13.8081 -27.1907 -54.4653 3.49116 -13.8081 3.49116 -3.30525 GPRESSAVG: 45594500 4.95644 -26.5979 -15.771 -26.1585 -56.4285 3.87896 -12.8187 6.49425 -3.15977 TIMING: 45594500 CPU: 26529, 0.00837254/step Wall: 26529, 0.00837254/step, 10.2459 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45594500 1903.7902 10313.3569 6834.2100 83.6524 -67465.6283 -768.8968 0.0000 0.0000 21846.8322 -27252.6833 308.7763 -49099.5156 -27077.6249 309.5501 -248.2303 -229.4164 311659.9771 -17.9717 -18.2106 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 320.953 -184.599 -174.158 -184.599 578.933 -48.6262 -174.158 -48.6262 512.484 GPRESSURE: 45595000 285.056 -23.1651 70.6074 -290.884 516.057 -71.3369 -43.0907 62.881 605.723 PRESSAVG: 45595000 58.1996 -63.6202 -0.274159 -63.6202 -14.9943 -1.46369 -0.274159 -1.46369 4.44881 GPRESSAVG: 45595000 57.6489 -61.2366 1.1114 -64.4571 -14.6865 -2.05472 0.590725 -2.5392 5.94355 TIMING: 45595000 CPU: 26533.2, 0.00842126/step Wall: 26533.2, 0.00842126/step, 10.3043 hours remaining, 3875.109375 MB of memory 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 1929.6732 10329.6878 6757.7533 92.3455 -68011.4087 -673.2970 0.0000 0.0000 22102.0247 -27473.2212 312.3831 -49575.2459 -27309.9125 309.6521 470.7904 468.9457 309717.8885 15.8847 16.3020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45595000 LDB: ============= START OF LOAD BALANCING ============== 26536 LDB: ============== END OF LOAD BALANCING =============== 26536 LDB: =============== DONE WITH MIGRATION ================ 26536 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26536.3 LDB: Largest compute 2862 load 0.042403 is 14.1% of average load 0.300262 LDB: Average compute 0.010227 is 3.4% of average load 0.300262 LDB: TIME 26536.3 LOAD: AVG 0.300262 MAX 0.32592 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26536.3 LOAD: AVG 0.300262 MAX 0.32592 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26536.3 LOAD: AVG 0.300262 MAX 0.316212 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26536.3 LDB: =============== DONE WITH MIGRATION ================ 26536.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45595500 222.969 97.3385 -291.702 97.3385 -401.913 341.652 -291.702 341.652 -571.001 GPRESSURE: 45595500 183.156 174.48 -280.552 254.229 -400.119 186.046 -216.166 244.49 -410.917 PRESSAVG: 45595500 5.21763 -23.2071 -10.8545 -23.2071 -39.8923 63.9658 -10.8545 63.9658 -33.4471 GPRESSAVG: 45595500 4.06784 -23.0695 -9.97286 -23.8736 -40.8124 64.5591 -11.3586 63.4025 -32.167 TIMING: 45595500 CPU: 26537.4, 0.00846292/step Wall: 26537.4, 0.00846292/step, 10.3541 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45595500 1909.2324 10377.1410 6796.2946 84.5369 -67625.9366 -642.3719 0.0000 0.0000 21635.6436 -27465.4600 305.7914 -49101.1036 -27303.2191 310.0333 -249.9814 -209.2930 312048.1392 -22.7073 -22.9705 PRESSURE: 45596000 -94.6239 321.74 -202.123 321.74 -478.338 216.284 -202.123 216.284 -630.67 GPRESSURE: 45596000 -125.689 221.243 -127.131 270.009 -242.94 258.45 -176.584 153.775 -714.455 PRESSAVG: 45596000 -5.8791 4.54269 10.0386 4.54269 -79.6214 8.46267 10.0386 8.46267 -12.6433 GPRESSAVG: 45596000 -4.99786 3.76459 8.90187 4.13601 -78.5353 7.53309 13.171 7.85819 -13.0762 TIMING: 45596000 CPU: 26541.6, 0.00839216/step Wall: 26541.6, 0.00839216/step, 10.2664 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45596000 1830.7240 10313.0493 6746.8362 87.2896 -67417.6721 -887.7937 0.0000 0.0000 22012.7511 -27314.8156 311.1214 -49327.5667 -27139.8363 310.0167 -401.2106 -361.0279 310400.7475 -32.7146 -32.2031 PRESSURE: 45596500 90.1984 23.212 320.051 23.212 770.548 -480.782 320.051 -480.782 376.737 GPRESSURE: 45596500 -32.2524 -30.6905 433.113 -47.7485 759.908 -405.921 358 -385.12 453.802 PRESSAVG: 45596500 20.0357 42.1654 15.2311 42.1654 -21.3787 0.487104 15.2311 0.487104 24.7042 GPRESSAVG: 45596500 20.525 41.8784 14.0336 44.4684 -20.1728 1.38672 15.0197 -0.222368 24.3802 TIMING: 45596500 CPU: 26545.8, 0.00850366/step Wall: 26545.8, 0.00850366/step, 10.4016 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45596500 1895.2899 10312.5037 6789.6340 80.4527 -67727.8341 -579.8500 0.0000 0.0000 21971.7121 -27258.0916 310.5413 -49229.8038 -27092.8785 310.5616 412.4943 393.8192 309741.9894 7.7871 8.2441 LDB: ============= START OF LOAD BALANCING ============== 26549.5 LDB: ============== END OF LOAD BALANCING =============== 26549.5 LDB: =============== DONE WITH MIGRATION ================ 26549.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26549.8 LDB: Largest compute 2882 load 0.040281 is 13.4% of average load 0.300632 LDB: Average compute 0.010239 is 3.4% of average load 0.300632 LDB: TIME 26549.8 LOAD: AVG 0.300632 MAX 0.332672 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26549.8 LOAD: AVG 0.300632 MAX 0.332672 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26549.9 LOAD: AVG 0.300632 MAX 0.316767 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26549.9 LDB: =============== DONE WITH MIGRATION ================ 26549.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45597000 -177.613 -37.225 -178.281 -37.225 489.925 -277.589 -178.281 -277.589 -54.5251 GPRESSURE: 45597000 107.027 -58.423 -235.517 34.8853 362.93 -430.347 -146.658 -158.383 -194.402 PRESSAVG: 45597000 19.7927 -9.78516 22.4213 -9.78516 14.82 -55.6729 22.4213 -55.6729 0.965602 GPRESSAVG: 45597000 21.0202 -6.5551 22.2566 -10.477 14.398 -53.4288 19.2641 -56.3997 0.741287 TIMING: 45597000 CPU: 26550.1, 0.00846917/step Wall: 26550.1, 0.00846917/step, 10.3583 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45597000 1832.7975 10366.3528 6786.7306 95.5949 -67624.2440 -587.2816 0.0000 0.0000 21950.3796 -27179.6702 310.2398 -49130.0498 -27009.0184 310.8956 85.9289 91.8516 312111.6054 11.8594 12.0531 PRESSURE: 45597500 212.095 159.438 97.4781 159.438 279.256 24.3271 97.4781 24.3271 260.995 GPRESSURE: 45597500 346.385 169.356 169.035 148.627 242.675 89.6681 -51.7556 421.816 218.213 PRESSAVG: 45597500 18.5836 -17.6055 -5.8289 -17.6055 -5.7897 18.3714 -5.8289 18.3714 -6.2061 GPRESSAVG: 45597500 20.9337 -16.067 -5.60577 -17.0493 -5.79563 18.3253 -3.85149 17.7647 -6.16185 TIMING: 45597500 CPU: 26554.3, 0.00841139/step Wall: 26554.3, 0.00841139/step, 10.2864 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45597500 1912.3627 10424.6781 6839.6172 79.2868 -67988.5451 -523.1517 0.0000 0.0000 22000.2132 -27255.5387 310.9441 -49255.7519 -27083.4913 310.3792 250.7820 269.0910 310756.0350 2.1959 2.9921 PRESSURE: 45598000 269.72 427.711 233.548 427.711 773.905 -352.209 233.548 -352.209 297.911 GPRESSURE: 45598000 298.711 352.849 506.806 109.375 709.695 -429.764 55.9341 -343.964 365.645 PRESSAVG: 45598000 -5.62325 6.2865 50.4141 6.2865 77.6878 -45.505 50.4141 -45.505 -2.58465 GPRESSAVG: 45598000 -6.01546 4.25127 51.8708 6.45407 77.4679 -45.2926 48.1964 -46.0376 -2.24822 TIMING: 45598000 CPU: 26558.6, 0.00854025/step Wall: 26558.6, 0.00854025/step, 10.4428 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45598000 1887.6561 10439.8193 6809.1008 78.5412 -68236.8776 -317.2076 0.0000 0.0000 21861.5651 -27477.4026 308.9845 -49338.9677 -27303.1808 310.0653 447.1786 458.0171 309845.8729 23.1600 23.0681 LDB: ============= START OF LOAD BALANCING ============== 26563 LDB: ============== END OF LOAD BALANCING =============== 26563 LDB: =============== DONE WITH MIGRATION ================ 26563 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26563.4 LDB: Largest compute 2942 load 0.041621 is 13.9% of average load 0.299943 LDB: Average compute 0.010223 is 3.4% of average load 0.299943 LDB: TIME 26563.4 LOAD: AVG 0.299943 MAX 0.322325 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26563.4 LOAD: AVG 0.299943 MAX 0.322325 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26563.4 LOAD: AVG 0.299943 MAX 0.315855 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26563.4 LDB: =============== DONE WITH MIGRATION ================ 26563.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45598500 -360.528 153.077 -120.005 153.077 -21.5375 193.995 -120.005 193.995 276.43 GPRESSURE: 45598500 -257.254 -4.89295 -209.99 117.752 5.898 120.349 -180.99 143.868 226.379 PRESSAVG: 45598500 -54.7812 11.4717 71.7323 11.4717 7.55574 21.8216 71.7323 21.8216 14.1734 GPRESSAVG: 45598500 -52.9333 12.4549 71.8143 10.7732 7.54224 19.7452 72.8691 24.06 11.7205 TIMING: 45598500 CPU: 26562.8, 0.0084085/step Wall: 26562.8, 0.0084085/step, 10.2806 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45598500 1833.5798 10367.6918 6798.3330 92.7238 -67701.7653 -737.6276 0.0000 0.0000 21883.0561 -27464.0084 309.2883 -49347.0645 -27293.9263 310.3128 -35.2116 -8.3259 311099.3108 -11.0174 -11.2235 PRESSURE: 45599000 -269.798 -465.277 312.264 -465.277 -737.561 348.507 312.264 348.507 -89.2256 GPRESSURE: 45599000 -155.353 -427.346 127.051 -366.21 -868.743 372.89 421.883 17.853 -90.6405 PRESSAVG: 45599000 -11.9602 -14.3112 66.8535 -14.3112 41.6037 24.8084 66.8535 24.8084 -29.2711 GPRESSAVG: 45599000 -11.5716 -13.3915 66.3919 -14.7928 39.8438 25.8865 67.1582 23.1358 -26.9956 TIMING: 45599000 CPU: 26567, 0.00842273/step Wall: 26567, 0.00842273/step, 10.2968 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45599000 1894.0994 10348.3596 6763.3695 85.7911 -67873.8756 -665.3515 0.0000 0.0000 22113.1656 -27334.4419 312.5406 -49447.6075 -27165.2214 310.0868 -365.5279 -371.5787 310104.3799 0.1241 0.4256 PRESSURE: 45599500 -106.746 24.081 35.0634 24.081 102.314 -72.3191 35.0634 -72.3191 199.934 GPRESSURE: 45599500 69.1908 -75.5654 96.3602 -47.6669 16.649 -123.86 -116.545 84.6753 127.82 PRESSAVG: 45599500 118.399 3.34541 14.5094 3.34541 -52.7937 -11.136 14.5094 -11.136 18.8076 GPRESSAVG: 45599500 118.493 5.73642 15.059 1.80308 -51.7514 -10.3092 14.4971 -8.34252 18.6428 TIMING: 45599500 CPU: 26571.2, 0.00840131/step Wall: 26571.2, 0.00840131/step, 10.2694 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45599500 1893.3298 10453.0765 6802.1506 87.5665 -67885.1341 -535.5101 0.0000 0.0000 21756.6640 -27427.8568 307.5019 -49184.5208 -27251.3844 310.1998 65.1672 71.2198 311120.5200 28.1377 28.4613 LDB: ============= START OF LOAD BALANCING ============== 26576.5 LDB: ============== END OF LOAD BALANCING =============== 26576.5 LDB: =============== DONE WITH MIGRATION ================ 26576.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26576.9 LDB: Largest compute 3191 load 0.042247 is 14.1% of average load 0.299442 LDB: Average compute 0.010230 is 3.4% of average load 0.299442 LDB: TIME 26576.9 LOAD: AVG 0.299442 MAX 0.324144 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26576.9 LOAD: AVG 0.299442 MAX 0.324144 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26576.9 LOAD: AVG 0.299442 MAX 0.315388 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26576.9 LDB: =============== DONE WITH MIGRATION ================ 26576.9 Info: useSync: 1 useProxySync: 0 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 -554.836 -147.862 -89.1102 -147.862 -447.801 -229.658 -89.1102 -229.658 -428.669 GPRESSURE: 45600000 -435.135 -143.978 -156.55 -200.816 -591.314 -275.352 21.345 -69.626 -331.24 PRESSAVG: 45600000 46.9532 38.9515 -26.2238 38.9515 -18.4067 46.8145 -26.2238 46.8145 15.6529 GPRESSAVG: 45600000 46.1934 37.3893 -25.2931 39.7925 -19.9456 46.2169 -27.5378 49.3642 16.7803 TIMING: 45600000 CPU: 26575.4, 0.0084902/step Wall: 26575.4, 0.0084902/step, 10.3769 hours remaining, 3875.109375 MB of memory 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 1865.8003 10395.1902 6738.3674 77.1441 -67607.4835 -900.1751 0.0000 0.0000 22057.2131 -27373.9434 311.7498 -49431.1565 -27203.4650 310.1750 -477.1021 -452.5630 311487.1498 14.7331 14.3427 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45600000 PRESSURE: 45600500 684.857 -126.411 -312.742 -126.411 -469.752 345.43 -312.742 345.43 -270.646 GPRESSURE: 45600500 662.807 -128.552 -236.326 -82.9072 -508.63 256.8 -298.787 361.913 -153.127 PRESSAVG: 45600500 33.6494 25.5071 48.1177 25.5071 -56.3951 12.9304 48.1177 12.9304 44.0666 GPRESSAVG: 45600500 33.8829 26.7059 48.1237 24.9424 -57.0651 12.3532 47.0485 11.9699 44.9946 TIMING: 45600500 CPU: 26579.6, 0.00846729/step Wall: 26579.6, 0.00846729/step, 10.3477 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45600500 1850.6627 10355.8363 6753.4545 93.5232 -67675.5793 -578.6394 0.0000 0.0000 21844.5235 -27356.2185 308.7437 -49200.7420 -27190.3834 310.2183 -18.5135 0.3502 311632.0658 7.1069 7.2708 PRESSURE: 45601000 100.247 70.9891 -141.044 70.9891 -182.275 -160.395 -141.044 -160.395 -46.6951 GPRESSURE: 45601000 201.373 -18.307 -192.797 33.4143 -86.2827 -240.877 -149.273 -65.8531 -247.563 PRESSAVG: 45601000 15.4107 37.6281 27.1544 37.6281 33.3317 59.2719 27.1544 59.2719 -6.9758 GPRESSAVG: 45601000 14.9404 34.5321 29.483 39.1451 32.942 58.7665 26.2911 59.7127 -5.80565 TIMING: 45601000 CPU: 26583.9, 0.00842836/step Wall: 26583.9, 0.00842836/step, 10.299 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45601000 1834.8607 10415.0785 6831.0153 89.7689 -67711.2086 -662.6935 0.0000 0.0000 22042.9740 -27160.2047 311.5485 -49203.1787 -26987.3138 311.4631 -42.9077 -44.1575 310253.1734 13.9222 14.0256 PRESSURE: 45601500 443.37 -345.931 -8.04775 -345.931 -114.362 446.099 -8.04775 446.099 -68.6265 GPRESSURE: 45601500 354.654 -276.104 -179.314 -279.837 -5.38394 430.119 -56.3886 411.604 17.8375 PRESSAVG: 45601500 -3.14411 2.08104 -11.1933 2.08104 19.4955 47.2269 -11.1933 47.2269 -9.59009 GPRESSAVG: 45601500 -3.04361 2.24669 -12.2277 -2.16934 18.7192 49.0276 -9.9539 46.5475 -8.56267 TIMING: 45601500 CPU: 26588.1, 0.00840833/step Wall: 26588.1, 0.00840832/step, 10.2733 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45601500 1917.6012 10302.4618 6818.7041 86.0681 -67897.4555 -523.1879 0.0000 0.0000 22077.1820 -27218.6263 312.0320 -49295.8083 -27041.8468 309.8301 86.7939 122.3691 310338.2517 2.2538 2.3710 LDB: ============= START OF LOAD BALANCING ============== 26590 LDB: ============== END OF LOAD BALANCING =============== 26590 LDB: =============== DONE WITH MIGRATION ================ 26590 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26590.4 LDB: Largest compute 1378 load 0.040878 is 13.6% of average load 0.299857 LDB: Average compute 0.010223 is 3.4% of average load 0.299857 LDB: TIME 26590.4 LOAD: AVG 0.299857 MAX 0.326348 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26590.4 LOAD: AVG 0.299857 MAX 0.326348 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26590.4 LOAD: AVG 0.299857 MAX 0.316201 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26590.4 LDB: =============== DONE WITH MIGRATION ================ 26590.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45602000 213.3 94.6167 201.555 94.6167 -66.4429 -214.615 201.555 -214.615 -348.047 GPRESSURE: 45602000 289.391 94.1353 277.832 -14.3283 -72.6669 -193.026 355.06 -258.328 -353.099 PRESSAVG: 45602000 -82.0301 -2.51897 -21.2376 -2.51897 100.5 21.8981 -21.2376 21.8981 19.2089 GPRESSAVG: 45602000 -83.1739 -5.14713 -19.927 -0.876492 102.119 22.0453 -19.9038 22.5658 16.285 TIMING: 45602000 CPU: 26592.3, 0.00841838/step Wall: 26592.3, 0.00841838/step, 10.2845 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45602000 1868.6916 10489.0016 6792.6580 77.9815 -67663.6406 -597.5557 0.0000 0.0000 21776.1407 -27256.7228 307.7772 -49032.8635 -27078.3135 311.5922 -67.0635 -45.4583 311485.4845 12.5595 11.7435 PRESSURE: 45602500 315.961 129.029 99.2945 129.029 -405.33 -217.465 99.2945 -217.465 -286.466 GPRESSURE: 45602500 551.932 87.0789 158.212 36.4908 -371.627 -255.508 46.9125 -99.9425 -463.866 PRESSAVG: 45602500 -12.9975 -48.6401 2.70583 -48.6401 -20.9356 -40.8256 2.70583 -40.8256 7.29016 GPRESSAVG: 45602500 -12.1866 -47.893 3.6422 -49.242 -23.7971 -40.7459 1.08379 -41.653 10.0293 TIMING: 45602500 CPU: 26596.5, 0.00840647/step Wall: 26596.5, 0.00840647/step, 10.2687 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45602500 1919.2763 10374.3938 6812.9322 81.1376 -67883.4598 -613.4343 0.0000 0.0000 22103.7418 -27205.4125 312.4074 -49309.1543 -27019.7601 312.1032 -125.2782 -94.5204 310771.2068 -8.8810 -8.6515 PRESSURE: 45603000 -718.587 -350.112 -242.145 -350.112 330.043 203.346 -242.145 203.346 269.134 GPRESSURE: 45603000 -395.2 -112.087 -301.214 -292.628 243.749 182.143 -251.948 147.76 124.461 PRESSAVG: 45603000 -20.3484 -1.87293 -11.5249 -1.87293 -26.8725 -70.6946 -11.5249 -70.6946 34.0659 GPRESSAVG: 45603000 -18.7779 -1.62639 -10.3642 -1.14835 -26.3115 -69.7351 -12.173 -70.2459 32.8441 TIMING: 45603000 CPU: 26600.7, 0.00840144/step Wall: 26600.7, 0.00840144/step, 10.2614 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45603000 1872.6463 10317.2679 6818.8955 73.0155 -68077.5381 -500.0686 0.0000 0.0000 22263.7025 -27232.0789 314.6682 -49495.7814 -27059.8786 311.9811 -39.8033 -8.9967 311672.1859 -4.3850 -4.0818 LDB: ============= START OF LOAD BALANCING ============== 26603.5 LDB: ============== END OF LOAD BALANCING =============== 26603.5 LDB: =============== DONE WITH MIGRATION ================ 26603.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26603.8 LDB: Largest compute 2942 load 0.050654 is 16.9% of average load 0.299790 LDB: Average compute 0.010200 is 3.4% of average load 0.299790 LDB: TIME 26603.8 LOAD: AVG 0.29979 MAX 0.322106 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26603.8 LOAD: AVG 0.29979 MAX 0.322106 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26603.8 LOAD: AVG 0.29979 MAX 0.315971 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26603.8 LDB: =============== DONE WITH MIGRATION ================ 26603.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45603500 -741.919 -244.925 17.4354 -244.925 -712.932 290.339 17.4354 290.339 -141.016 GPRESSURE: 45603500 -569.104 -193.188 62.1246 -336.217 -715.887 168.15 -31.2895 155.621 -189.661 PRESSAVG: 45603500 33.7757 -11.7554 -2.74732 -11.7554 -36.9443 1.94916 -2.74732 1.94916 -1.69409 GPRESSAVG: 45603500 32.7748 -10.2583 -4.15184 -13.0284 -37.4342 2.67609 -2.67316 2.04761 -2.2392 TIMING: 45603500 CPU: 26604.9, 0.00843395/step Wall: 26604.9, 0.00843395/step, 10.3 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45603500 1928.4414 10491.8005 6850.2576 74.8820 -67546.1705 -802.6059 0.0000 0.0000 21858.0501 -27145.3448 308.9349 -49003.3948 -26982.1332 312.0169 -531.9555 -491.5506 312257.3434 -1.6209 -2.2996 PRESSURE: 45604000 -228.156 -46.1991 57.6251 -46.1991 723.185 71.4983 57.6251 71.4983 -578.709 GPRESSURE: 45604000 -181.586 -5.58232 60.7368 -77.8034 512.96 283.253 -235.351 181.775 -451.244 PRESSAVG: 45604000 24.8401 5.30438 23.8694 5.30438 -26.4353 18.6673 23.8694 18.6673 11.8714 GPRESSAVG: 45604000 25.0992 4.74398 24.2814 8.91025 -27.1374 19.2367 23.6764 19.2486 13.2992 TIMING: 45604000 CPU: 26609.1, 0.00841348/step Wall: 26609.1, 0.00841347/step, 10.2738 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45604000 1895.1163 10469.2775 6709.4194 79.6992 -67767.9809 -740.1740 0.0000 0.0000 22121.3941 -27233.2484 312.6569 -49354.6425 -27060.7595 311.1005 -27.8934 -39.9567 310385.5755 3.4254 3.7537 PRESSURE: 45604500 256.438 -256.563 -31.0457 -256.563 -82.7617 -536.676 -31.0457 -536.676 643.359 GPRESSURE: 45604500 357.771 -188.143 -66.6802 0.79935 -124.834 -431.406 -3.63851 -511.893 588.356 PRESSAVG: 45604500 -25.4092 12.4268 -8.50943 12.4268 15.4952 -12.9036 -8.50943 -12.9036 -18.9129 GPRESSAVG: 45604500 -25.7585 12.0714 -9.38082 12.8417 16.1199 -13.291 -7.20282 -12.9604 -19.3099 TIMING: 45604500 CPU: 26613.3, 0.00839761/step Wall: 26613.3, 0.00839761/step, 10.2532 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45604500 1869.3648 10389.6422 6765.3094 89.5105 -67707.2385 -620.7922 0.0000 0.0000 21992.4434 -27221.7603 310.8343 -49214.2037 -27046.2348 310.9407 272.3450 273.7644 309452.4858 -9.6090 -9.6495 LDB: ============= START OF LOAD BALANCING ============== 26617 LDB: ============== END OF LOAD BALANCING =============== 26617 LDB: =============== DONE WITH MIGRATION ================ 26617 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26617.3 LDB: Largest compute 145 load 0.043822 is 14.6% of average load 0.299727 LDB: Average compute 0.010240 is 3.4% of average load 0.299727 LDB: TIME 26617.3 LOAD: AVG 0.299727 MAX 0.323049 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26617.3 LOAD: AVG 0.299727 MAX 0.323049 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26617.3 LOAD: AVG 0.299727 MAX 0.315784 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26617.3 LDB: =============== DONE WITH MIGRATION ================ 26617.3 Info: useSync: 1 useProxySync: 0 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 108.117 -203.365 435.856 -203.365 62.4332 123.238 435.856 123.238 509.506 GPRESSURE: 45605000 168.947 -253.117 304.514 -292.552 103.215 -17.2037 277.807 216.57 478.51 PRESSAVG: 45605000 60.7696 11.8065 14.0386 11.8065 -93.2843 -3.39298 14.0386 -3.39298 0.875079 GPRESSAVG: 45605000 60.9041 12.1585 14.7114 10.0381 -92.5187 -4.46336 14.5084 -4.25394 1.60142 TIMING: 45605000 CPU: 26617.6, 0.00851865/step Wall: 26617.6, 0.00851865/step, 10.3999 hours remaining, 3875.109375 MB of memory 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 1883.4240 10365.6306 6792.4243 81.6313 -67883.7158 -507.6344 0.0000 0.0000 22223.0438 -27045.1962 314.0936 -49268.2400 -26871.2981 311.2975 226.6855 250.2238 310159.1741 -10.5465 -10.0044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45605000 PRESSURE: 45605500 651.937 -127.158 371.15 -127.158 264.799 -112.5 371.15 -112.5 487.038 GPRESSURE: 45605500 631.481 -1.26437 429.032 -251.393 239.405 -64.7231 381.83 -228.604 539.622 PRESSAVG: 45605500 12.4577 -11.2773 79.0174 -11.2773 -52.0311 -10.0035 79.0174 -10.0035 -20.7087 GPRESSAVG: 45605500 13.8107 -6.69394 79.8685 -12.3526 -51.6535 -8.43314 79.995 -9.15287 -20.533 TIMING: 45605500 CPU: 26621.8, 0.00846132/step Wall: 26621.8, 0.00846132/step, 10.3287 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45605500 1862.1742 10437.2461 6842.4736 94.6962 -67939.6545 -526.2841 0.0000 0.0000 22196.2383 -27033.1103 313.7147 -49229.3486 -26866.7815 312.1467 467.9246 470.1692 308764.1806 -20.0941 -19.4586 PRESSURE: 45606000 576.711 -100.525 241.668 -100.525 -367.085 385.146 241.668 385.146 352.89 GPRESSURE: 45606000 531.258 -26.7035 216.071 -3.07341 -380.809 348.981 164.208 308.555 445.338 PRESSAVG: 45606000 24.7321 52.7169 60.3223 52.7169 -34.7951 26.0924 60.3223 26.0924 -4.84433 GPRESSAVG: 45606000 24.2506 53.0327 57.9876 52.8759 -34.5676 25.9454 61.1153 27.0541 -4.11551 TIMING: 45606000 CPU: 26626.1, 0.00854129/step Wall: 26626.1, 0.00854129/step, 10.4251 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45606000 1851.8761 10313.9463 6789.7917 79.6312 -67636.9413 -497.3348 0.0000 0.0000 22030.6894 -27068.3415 311.3749 -49099.0308 -26893.4997 311.9842 187.5054 198.5959 311461.6804 -4.9691 -4.8108 LDB: ============= START OF LOAD BALANCING ============== 26630.6 LDB: ============== END OF LOAD BALANCING =============== 26630.6 LDB: =============== DONE WITH MIGRATION ================ 26630.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26630.9 LDB: Largest compute 2862 load 0.043709 is 14.6% of average load 0.300359 LDB: Average compute 0.010223 is 3.4% of average load 0.300359 LDB: TIME 26630.9 LOAD: AVG 0.300359 MAX 0.33615 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26630.9 LOAD: AVG 0.300359 MAX 0.33615 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26630.9 LOAD: AVG 0.300359 MAX 0.316352 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26631 LDB: =============== DONE WITH MIGRATION ================ 26631 Info: useSync: 1 useProxySync: 0 PRESSURE: 45606500 -925.972 -55.5709 -118.061 -55.5709 32.2916 -166.146 -118.061 -166.146 -305.221 GPRESSURE: 45606500 -797.769 5.60105 34.0916 -3.4878 -88.8521 -54.0207 -315.822 -113.673 -300.254 PRESSAVG: 45606500 52.3013 50.2808 -15.1525 50.2808 -1.10804 -0.625893 -15.1525 -0.625893 -15.5716 GPRESSAVG: 45606500 51.9871 50.823 -12.1887 49.8646 -1.72463 -0.435659 -16.5646 -1.70921 -15.4175 TIMING: 45606500 CPU: 26630.3, 0.00854478/step Wall: 26630.3, 0.00854478/step, 10.4282 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45606500 1853.2512 10337.8712 6774.2730 90.8798 -67678.5626 -606.5601 0.0000 0.0000 21729.1853 -27499.6622 307.1135 -49228.8475 -27340.2303 310.4435 -399.6339 -395.6250 311495.5187 11.8739 11.6150 PRESSURE: 45607000 332.882 -105.021 -162.736 -105.021 26.5497 -308.673 -162.736 -308.673 -452.864 GPRESSURE: 45607000 260.412 -1.52074 -308.396 -3.11402 60.6756 -213.771 -128.901 -209.137 -374.875 PRESSAVG: 45607000 33.2203 74.3183 21.4793 74.3183 -55.1676 13.2761 21.4793 13.2761 11.1108 GPRESSAVG: 45607000 32.8358 74.2042 21.9606 75.2464 -56.2265 15.1737 21.0889 11.9825 11.9416 TIMING: 45607000 CPU: 26634.5, 0.00842291/step Wall: 26634.5, 0.00842291/step, 10.2783 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45607000 1881.0347 10356.8175 6820.7856 81.3138 -67698.6543 -674.7378 0.0000 0.0000 21804.6552 -27428.7852 308.1802 -49233.4404 -27252.6394 309.2605 -31.1440 -17.9290 311536.8928 -3.6122 -3.8164 PRESSURE: 45607500 205.025 -297.812 -63.4353 -297.812 -201.331 177.498 -63.4353 177.498 -33.9773 GPRESSURE: 45607500 295.935 -152.462 -97.0016 -104.316 -198.417 193.58 29.9429 -163 -44.9012 PRESSAVG: 45607500 53.1484 48.7171 40.6966 48.7171 -66.6814 17.359 40.6966 17.359 0.83055 GPRESSAVG: 45607500 53.1283 49.1812 38.5758 47.7681 -65.6036 17.6081 42.5367 16.456 1.32215 TIMING: 45607500 CPU: 26638.8, 0.00843124/step Wall: 26638.8, 0.00843124/step, 10.2873 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45607500 1887.4664 10401.5647 6799.0102 80.2273 -67813.1748 -648.6775 0.0000 0.0000 21964.8122 -27328.7715 310.4438 -49293.5837 -27154.3804 310.5350 -10.0944 17.5391 310947.7118 -4.2342 -3.7177 LDB: ============= START OF LOAD BALANCING ============== 26644.1 LDB: ============== END OF LOAD BALANCING =============== 26644.1 LDB: =============== DONE WITH MIGRATION ================ 26644.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26644.5 LDB: Largest compute 2862 load 0.043438 is 14.5% of average load 0.300127 LDB: Average compute 0.010246 is 3.4% of average load 0.300127 LDB: TIME 26644.5 LOAD: AVG 0.300127 MAX 0.325312 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26644.5 LOAD: AVG 0.300127 MAX 0.325312 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26644.5 LOAD: AVG 0.300127 MAX 0.316622 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26644.5 LDB: =============== DONE WITH MIGRATION ================ 26644.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45608000 789.842 259.035 67.3296 259.035 -45.5156 383.878 67.3296 383.878 -231.798 GPRESSURE: 45608000 640.185 271.253 138.909 164.244 112.725 257.936 22.7526 600.999 -193.098 PRESSAVG: 45608000 52.2154 19.3913 40.0906 19.3913 -2.62634 82.9617 40.0906 82.9617 -4.64728 GPRESSAVG: 45608000 51.5984 19.1239 40.1674 21.1012 -2.98542 80.9388 40.0329 85.6078 -2.20131 TIMING: 45608000 CPU: 26643, 0.00850992/step Wall: 26643, 0.00850991/step, 10.3821 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45608000 1865.2376 10229.2580 6830.7265 78.7824 -67687.3281 -698.9719 0.0000 0.0000 21890.2520 -27492.0435 309.3900 -49382.2955 -27315.0459 310.7947 170.8425 186.6041 310892.1313 14.9806 15.4706 PRESSURE: 45608500 27.3439 -64.1626 -64.1997 -64.1626 -639.331 -162.265 -64.1997 -162.265 -536.614 GPRESSURE: 45608500 68.1276 -113.91 4.79468 11.9826 -606.928 40.1126 -168.673 -186.201 -617.384 PRESSAVG: 45608500 -60.1974 43.9535 -53.2076 43.9535 1.30138 15.2495 -53.2076 15.2495 18.4922 GPRESSAVG: 45608500 -60.4402 46.3452 -53.8907 43.3884 4.32357 15.8978 -53.4605 11.4165 15.8195 TIMING: 45608500 CPU: 26647.2, 0.00844375/step Wall: 26647.2, 0.00844376/step, 10.3002 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45608500 1850.4841 10364.3750 6773.6921 85.3413 -68049.6315 -542.3722 0.0000 0.0000 21927.8547 -27590.2565 309.9215 -49518.1112 -27415.0069 309.1701 -382.8669 -385.3948 311323.5817 -13.4679 -13.4324 PRESSURE: 45609000 -175.905 100.564 -356.395 100.564 -273.87 -285.071 -356.395 -285.071 -100.459 GPRESSURE: 45609000 -160.557 200.372 -420.858 223.853 -313.073 -168.809 -291.355 48.2413 6.03923 PRESSAVG: 45609000 23.7689 -37.2199 11.006 -37.2199 -19.521 53.0652 11.006 53.0652 39.4052 GPRESSAVG: 45609000 24.2936 -38.6563 10.5382 -37.8518 -18.8083 51.1007 11.7842 56.1238 40.6104 TIMING: 45609000 CPU: 26651.5, 0.00842875/step Wall: 26651.5, 0.00842875/step, 10.2807 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45609000 1848.9086 10311.2817 6778.1850 88.5357 -68088.4663 -476.9544 0.0000 0.0000 21793.3774 -27745.1322 308.0208 -49538.5097 -27569.6363 309.0173 -183.4117 -155.8634 311503.3522 14.5510 15.3652 PRESSURE: 45609500 -123.306 -159.81 -285.63 -159.81 73.826 -110.308 -285.63 -110.308 -919.422 GPRESSURE: 45609500 -63.4398 34.535 -17.2178 -96.3422 38.0655 -11.8272 -536.455 -51.3185 -878.005 PRESSAVG: 45609500 -42.6066 21.1445 20.5116 21.1445 66.3972 13.6437 20.5116 13.6437 -32.7721 GPRESSAVG: 45609500 -43.5125 23.7159 20.069 21.6087 68.1866 13.3968 19.8866 11.5085 -31.9161 TIMING: 45609500 CPU: 26655.7, 0.00847125/step Wall: 26655.7, 0.00847125/step, 10.3314 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45609500 1855.5416 10364.9368 6730.2742 87.3656 -67944.6020 -665.2766 0.0000 0.0000 21664.1894 -27907.5711 306.1949 -49571.7604 -27733.8206 307.8122 -322.9673 -301.1264 310941.2483 -2.9938 -2.4140 LDB: ============= START OF LOAD BALANCING ============== 26657.7 LDB: ============== END OF LOAD BALANCING =============== 26657.7 LDB: =============== DONE WITH MIGRATION ================ 26657.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26658 LDB: Largest compute 2942 load 0.044368 is 14.8% of average load 0.299983 LDB: Average compute 0.010250 is 3.4% of average load 0.299983 LDB: TIME 26658 LOAD: AVG 0.299983 MAX 0.323065 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26658 LOAD: AVG 0.299983 MAX 0.323065 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26658 LOAD: AVG 0.299983 MAX 0.316453 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26658 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26658 WRITING COORDINATES TO DCD FILE AT STEP 45610000 WRITING COORDINATES TO RESTART FILE AT STEP 45610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45610000 -14.4708 -125.441 -331.792 -125.441 136.725 -223.842 -331.792 -223.842 277.724 GPRESSURE: 45610000 28.5988 -172.182 -309.992 -216.916 209.102 -172.908 -306.163 -140.212 140.626 PRESSAVG: 45610000 -7.82848 54.8425 -27.5712 54.8425 -4.32504 15.9058 -27.5712 15.9058 -44.0786 GPRESSAVG: 45610000 -7.80512 53.4338 -26.3341 54.5909 -5.15802 18.7662 -25.531 15.6246 -44.4648 TIMING: 45610000 CPU: 26660, 0.00855901/step Wall: 26660, 0.00855901/step, 10.4372 hours remaining, 3875.109375 MB of memory 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 1826.2323 10517.8135 6778.3280 83.1584 -67689.7009 -748.7955 0.0000 0.0000 21844.7474 -27388.2168 308.7468 -49232.9642 -27222.6424 309.4290 133.3262 126.1091 310973.6599 -18.7440 -19.1426 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45610000 PRESSURE: 45610500 175.961 -12.0709 -52.1135 -12.0709 478.477 -112.908 -52.1135 -112.908 6.77165 GPRESSURE: 45610500 316.251 -1.11862 -86.6654 68.4047 389.478 -48.1448 -17.9914 -104.178 -71.491 PRESSAVG: 45610500 -60.3312 2.79682 18.1884 2.79682 -43.3164 -41.5018 18.1884 -41.5018 -19.3082 GPRESSAVG: 45610500 -59.2159 4.75321 16.7319 2.71507 -45.465 -43.7528 16.9021 -41.2733 -19.1628 TIMING: 45610500 CPU: 26664.2, 0.00847554/step Wall: 26664.2, 0.00847554/step, 10.3343 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45610500 1888.6411 10385.5574 6793.0464 77.3203 -67790.4843 -570.9282 0.0000 0.0000 21993.4557 -27223.3917 310.8486 -49216.8474 -27047.2509 310.8867 220.4033 211.4127 310308.7261 -40.9853 -41.2812 PRESSURE: 45611000 176.463 30.1489 -418.681 30.1489 -89.1817 -160.432 -418.681 -160.432 -76.2912 GPRESSURE: 45611000 132.567 32.8477 -361.672 -101.579 86.1387 -215.014 -407.383 -208.273 -120.048 PRESSAVG: 45611000 -16.4115 77.2728 20.6376 77.2728 -21.3549 -16.3548 20.6376 -16.3548 -28.1874 GPRESSAVG: 45611000 -17.2817 77.8592 21.3219 78.0438 -20.8385 -17.5112 23.1056 -17.9887 -26.5132 TIMING: 45611000 CPU: 26668.4, 0.00846705/step Wall: 26668.4, 0.00846705/step, 10.3227 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45611000 1887.2661 10269.6639 6847.3601 86.3398 -67892.5243 -605.6239 0.0000 0.0000 22063.6381 -27343.8801 311.8406 -49407.5182 -27167.4909 310.8988 3.6633 32.8858 311079.8476 -21.9846 -21.5444 LDB: ============= START OF LOAD BALANCING ============== 26671.3 LDB: ============== END OF LOAD BALANCING =============== 26671.3 LDB: =============== DONE WITH MIGRATION ================ 26671.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26671.6 LDB: Largest compute 1378 load 0.043042 is 14.3% of average load 0.300343 LDB: Average compute 0.010259 is 3.4% of average load 0.300343 LDB: TIME 26671.6 LOAD: AVG 0.300343 MAX 0.322648 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26671.6 LOAD: AVG 0.300343 MAX 0.322648 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26671.6 LOAD: AVG 0.300343 MAX 0.316701 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26671.6 LDB: =============== DONE WITH MIGRATION ================ 26671.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45611500 -577.262 220.716 171.313 220.716 -399.489 284.376 171.313 284.376 -485.121 GPRESSURE: 45611500 -628.066 246.453 117.989 83.8699 -198.674 30.6371 420.84 337.015 -567.516 PRESSAVG: 45611500 -3.64235 36.0154 34.725 36.0154 34.5342 -6.30757 34.725 -6.30757 12.4891 GPRESSAVG: 45611500 -2.97218 37.1477 36.3198 37.2267 32.0745 -7.57979 35.5975 -6.53361 12.1262 TIMING: 45611500 CPU: 26672.7, 0.00845486/step Wall: 26672.7, 0.00845486/step, 10.3067 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45611500 1880.6450 10438.3581 6822.5812 91.5101 -67987.0305 -593.1823 0.0000 0.0000 22015.6887 -27331.4296 311.1629 -49347.1182 -27156.1234 310.8333 -487.2905 -464.7520 310086.2631 14.4603 13.7429 PRESSURE: 45612000 105.986 165.653 -439.913 165.653 -851.997 -245.863 -439.913 -245.863 -691.217 GPRESSURE: 45612000 -160.529 222.668 -485.107 52.7337 -623.959 -209.13 -265.739 -7.46943 -626.762 PRESSAVG: 45612000 13.386 -1.16698 67.4302 -1.16698 -54.4681 51.426 67.4302 51.426 -36.7702 GPRESSAVG: 45612000 13.2601 1.12738 66.6675 0.120537 -55.7603 52.4314 68.4556 53.5092 -35.1739 TIMING: 45612000 CPU: 26676.9, 0.00854094/step Wall: 26676.9, 0.00854094/step, 10.4105 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45612000 1900.5902 10354.0362 6850.4545 73.0523 -67623.5785 -881.7447 0.0000 0.0000 22012.0071 -27315.1829 311.1108 -49327.1900 -27145.9684 311.1069 -479.0761 -470.4170 311384.3219 -25.9507 -25.8914 PRESSURE: 45612500 -582.09 294.071 195.362 294.071 -490.865 84.4657 195.362 84.4657 -330.206 GPRESSURE: 45612500 -600.524 251.655 315.929 308.406 -394.088 81.3689 170.504 61.2768 -328.203 PRESSAVG: 45612500 24.1196 94.6069 16.5094 94.6069 -13.9602 25.8384 16.5094 25.8384 6.06001 GPRESSAVG: 45612500 25.1848 95.0154 15.3893 93.4333 -14.0529 26.1765 13.5211 22.095 5.34188 TIMING: 45612500 CPU: 26681.2, 0.00844238/step Wall: 26681.2, 0.00844238/step, 10.2891 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45612500 1836.8043 10400.4956 6895.1641 82.8771 -67670.2681 -806.7708 0.0000 0.0000 21780.8313 -27480.8666 307.8435 -49261.6978 -27304.0461 309.7948 -467.7204 -440.9382 309781.7683 5.4065 5.4913 LDB: ============= START OF LOAD BALANCING ============== 26684.8 LDB: ============== END OF LOAD BALANCING =============== 26684.8 LDB: =============== DONE WITH MIGRATION ================ 26684.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26685.1 LDB: Largest compute 2942 load 0.042688 is 14.1% of average load 0.301797 LDB: Average compute 0.010300 is 3.4% of average load 0.301797 LDB: TIME 26685.1 LOAD: AVG 0.301797 MAX 0.32371 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26685.2 LOAD: AVG 0.301797 MAX 0.32371 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26685.2 LOAD: AVG 0.301797 MAX 0.318238 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26685.2 LDB: =============== DONE WITH MIGRATION ================ 26685.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45613000 -108.222 47.3537 -106.846 47.3537 -556.933 24.5772 -106.846 24.5772 779.717 GPRESSURE: 45613000 -180.761 -22.8786 -162.187 109.258 -477.93 40.2764 -210.654 24.9106 765.759 PRESSAVG: 45613000 87.9599 55.1373 48.3261 55.1373 -43.4885 25.201 48.3261 25.201 5.53711 GPRESSAVG: 45613000 85.5198 54.4406 46.9122 54.3733 -45.2341 23.6344 47.0287 25.9488 4.74068 TIMING: 45613000 CPU: 26685.4, 0.00843009/step Wall: 26685.4, 0.00843009/step, 10.273 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45613000 1846.8362 10263.3922 6868.4392 73.0549 -67785.8098 -717.8557 0.0000 0.0000 21942.0245 -27509.9186 310.1217 -49451.9431 -27333.0481 310.0488 38.1872 35.6896 310378.8794 16.6695 15.0088 PRESSURE: 45613500 -277.871 140.675 -51.9015 140.675 -292.891 -372.458 -51.9015 -372.458 116.605 GPRESSURE: 45613500 -254.37 169.011 -143.82 53.288 -320.64 -303.587 56.0858 -448.648 137.259 PRESSAVG: 45613500 40.3389 35.7035 24.7953 35.7035 -63.7546 48.467 24.7953 48.467 -9.68183 GPRESSAVG: 45613500 39.7363 37.3183 26.513 32.9446 -64.8925 48.9497 26.0499 50.5547 -9.29212 TIMING: 45613500 CPU: 26689.6, 0.00838877/step Wall: 26689.6, 0.00838877/step, 10.2215 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45613500 1869.6000 10301.5364 6773.3919 85.2806 -67920.6485 -591.8369 0.0000 0.0000 21976.1086 -27506.5680 310.6035 -49482.6766 -27335.7676 310.1398 -151.3859 -145.9171 310232.0136 -11.0325 -11.4828 PRESSURE: 45614000 187.709 -53.7249 261.133 -53.7249 342.751 -78.7745 261.133 -78.7745 744.829 GPRESSURE: 45614000 131.731 -1.68964 177.097 105.318 500.117 -136.15 93.3607 -65.2228 699.945 PRESSAVG: 45614000 46.2547 38.5574 -44.3065 38.5574 -36.9849 16.1139 -44.3065 16.1139 8.68297 GPRESSAVG: 45614000 45.8564 37.7392 -46.6467 38.4867 -33.3393 15.1888 -44.8566 16.4402 8.01344 TIMING: 45614000 CPU: 26693.8, 0.0084087/step Wall: 26693.8, 0.0084087/step, 10.2446 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45614000 1841.9158 10221.7462 6875.9026 83.9180 -67583.5481 -515.1171 0.0000 0.0000 21564.3705 -27510.8121 304.7841 -49075.1826 -27357.9069 309.6138 425.0962 443.9311 310615.9170 5.9843 6.8435 LDB: ============= START OF LOAD BALANCING ============== 26698.3 LDB: ============== END OF LOAD BALANCING =============== 26698.3 LDB: =============== DONE WITH MIGRATION ================ 26698.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26698.6 LDB: Largest compute 2961 load 0.042940 is 14.4% of average load 0.298427 LDB: Average compute 0.010210 is 3.4% of average load 0.298427 LDB: TIME 26698.6 LOAD: AVG 0.298427 MAX 0.321178 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26698.6 LOAD: AVG 0.298427 MAX 0.321178 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26698.6 LOAD: AVG 0.298427 MAX 0.314707 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26698.6 LDB: =============== DONE WITH MIGRATION ================ 26698.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45614500 0.649606 177.068 141.216 177.068 -986.944 173.728 141.216 173.728 -708.935 GPRESSURE: 45614500 -76.3721 88.3583 56.0762 128.139 -849.113 87.8763 89.0905 330.942 -662.541 PRESSAVG: 45614500 -27.5938 28.2772 -20.472 28.2772 -8.02266 -7.66549 -20.472 -7.66549 36.3505 GPRESSAVG: 45614500 -28.2582 28.0139 -21.8292 28.3825 -9.38541 -8.17468 -22.2597 -7.88556 36.2569 TIMING: 45614500 CPU: 26698, 0.00840005/step Wall: 26698, 0.00840005/step, 10.2329 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45614500 1923.2294 10183.7981 6795.0291 85.3852 -67685.1113 -658.2162 0.0000 0.0000 21883.1756 -27472.7101 309.2900 -49355.8857 -27300.8856 308.3208 -565.0764 -529.3419 311241.1719 0.2447 -0.4622 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 -358.338 1.991 -178.156 1.991 -820.577 -85.1906 -178.156 -85.1906 435.332 GPRESSURE: 45615000 -302.857 -161.478 -199.948 70.9213 -793.753 -11.677 24.6519 -276.495 439.547 PRESSAVG: 45615000 -31.2574 40.1785 25.9865 40.1785 38.9854 62.1971 25.9865 62.1971 38.4169 GPRESSAVG: 45615000 -29.9075 39.9987 28.5926 39.0165 39.0274 65.1638 26.9507 63.1743 38.8069 TIMING: 45615000 CPU: 26702.2, 0.00844621/step Wall: 26702.2, 0.00844621/step, 10.2879 hours remaining, 3875.109375 MB of memory 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 1845.3480 10298.3629 6807.5885 80.3615 -67643.8699 -700.5171 0.0000 0.0000 21925.6728 -27387.0532 309.8906 -49312.7260 -27210.2465 309.3737 -247.8606 -219.0212 311268.5036 15.3816 15.9756 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45615000 PRESSURE: 45615500 -227.08 -383.609 166.165 -383.609 306.595 37.3088 166.165 37.3088 -193.323 GPRESSURE: 45615500 -136.004 -421.501 194.662 -373.03 307.818 -52.8731 118.567 -6.19479 -226.19 PRESSAVG: 45615500 -28.0112 -11.6595 -18.6373 -11.6595 -12.1168 15.9487 -18.6373 15.9487 -15.4051 GPRESSAVG: 45615500 -28.7154 -10.1582 -17.4649 -12.4689 -11.7104 14.9409 -21.3632 17.2161 -15.6569 TIMING: 45615500 CPU: 26706.4, 0.00845238/step Wall: 26706.4, 0.00845238/step, 10.2943 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45615500 1820.1270 10219.5607 6876.8997 73.7488 -67717.1687 -652.6735 0.0000 0.0000 21951.1041 -27428.4019 310.2501 -49379.5060 -27252.8047 309.8729 -37.9360 -18.1251 312423.9965 -18.5110 -18.6942 LDB: ============= START OF LOAD BALANCING ============== 26711.8 LDB: ============== END OF LOAD BALANCING =============== 26711.8 LDB: =============== DONE WITH MIGRATION ================ 26711.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26712.1 LDB: Largest compute 128 load 0.043677 is 14.6% of average load 0.300077 LDB: Average compute 0.010233 is 3.4% of average load 0.300077 LDB: TIME 26712.1 LOAD: AVG 0.300077 MAX 0.322373 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26712.1 LOAD: AVG 0.300077 MAX 0.322373 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26712.1 LOAD: AVG 0.300077 MAX 0.316517 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26712.1 LDB: =============== DONE WITH MIGRATION ================ 26712.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45616000 225.128 156.787 -94.1437 156.787 -285.989 -29.0495 -94.1437 -29.0495 127.497 GPRESSURE: 45616000 287.495 87.0671 43.984 -24.8593 -245.976 73.4087 -21.3177 15.2206 50.4954 PRESSAVG: 45616000 55.8682 62.2855 48.6417 62.2855 -52.9841 15.8087 48.6417 15.8087 19.2558 GPRESSAVG: 45616000 54.2498 62.8443 45.9673 63.0434 -52.584 17.0881 51.4366 13.6185 18.8616 TIMING: 45616000 CPU: 26710.7, 0.00847041/step Wall: 26710.7, 0.00847041/step, 10.3151 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45616000 1839.7946 10366.3598 6841.9164 64.8690 -67446.0070 -780.6091 0.0000 0.0000 21935.9286 -27177.7478 310.0356 -49113.6764 -27007.9969 310.7277 22.2120 30.6717 310856.4527 7.3799 6.8424 PRESSURE: 45616500 19.8295 120.992 306.63 120.992 276.603 -105.944 306.63 -105.944 359.484 GPRESSURE: 45616500 33.0588 290.596 341.347 184.002 273.144 159.86 155.144 -330.705 417.436 PRESSAVG: 45616500 -36.8582 55.0247 -1.54447 55.0247 14.3575 57.7851 -1.54447 57.7851 1.98894 GPRESSAVG: 45616500 -34.3614 55.7776 -1.46562 53.2335 16.7706 57.7793 -1.72497 56.5931 0.144715 TIMING: 45616500 CPU: 26714.9, 0.00842987/step Wall: 26714.9, 0.00842988/step, 10.2645 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45616500 1885.5561 10305.7263 6826.7719 81.8943 -67888.0994 -395.9345 0.0000 0.0000 22174.0360 -27010.0490 313.4009 -49184.0851 -26831.8042 310.6806 218.6387 241.2129 309692.7052 -6.8372 -5.8154 PRESSURE: 45617000 -557.32 -116.902 -407.49 -116.902 -160.098 6.253 -407.49 6.253 -278.057 GPRESSURE: 45617000 -556.112 70.915 -246.534 -17.0283 -192.054 -180.251 -71.4725 -110.994 -257.11 PRESSAVG: 45617000 -1.68472 72.2447 -1.43304 72.2447 51.9518 -5.26897 -1.43304 -5.26897 -5.00495 GPRESSAVG: 45617000 -0.217006 73.6823 -0.742589 72.4147 51.4672 -7.65176 0.828454 -3.50323 -3.19944 TIMING: 45617000 CPU: 26719.1, 0.00848801/step Wall: 26719.1, 0.00848801/step, 10.3342 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45617000 1870.7121 10366.4171 6828.0979 85.4043 -67656.2269 -854.4583 0.0000 0.0000 21835.6630 -27524.3907 308.6184 -49360.0537 -27349.0969 310.9730 -331.8250 -335.0918 308899.3837 15.0874 16.0169 PRESSURE: 45617500 58.614 -66.4784 -246.804 -66.4784 210.513 196.897 -246.804 196.897 293.002 GPRESSURE: 45617500 81.4706 -120.29 -218.726 83.329 189.748 232.426 -264.59 113.714 364.304 PRESSAVG: 45617500 50.9328 52.5612 -26.0041 52.5612 -6.05788 -67.2596 -26.0041 -67.2596 16.8162 GPRESSAVG: 45617500 52.5911 51.6115 -26.9306 53.2023 -6.64989 -67.2217 -26.2057 -67.4306 16.2228 TIMING: 45617500 CPU: 26723.4, 0.0085159/step Wall: 26723.4, 0.00851589/step, 10.3669 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45617500 1890.9821 10301.7109 6846.4678 84.0594 -67536.5518 -732.9981 0.0000 0.0000 21901.5234 -27244.8064 309.5493 -49146.3298 -27069.0077 309.6583 187.3764 211.8410 309545.0541 20.5637 20.7214 LDB: ============= START OF LOAD BALANCING ============== 26725.3 LDB: ============== END OF LOAD BALANCING =============== 26725.3 LDB: =============== DONE WITH MIGRATION ================ 26725.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26725.7 LDB: Largest compute 3237 load 0.045171 is 15.0% of average load 0.300995 LDB: Average compute 0.010276 is 3.4% of average load 0.300995 LDB: TIME 26725.7 LOAD: AVG 0.300995 MAX 0.329734 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26725.7 LOAD: AVG 0.300995 MAX 0.329734 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26725.7 LOAD: AVG 0.300995 MAX 0.317505 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26725.7 LDB: =============== DONE WITH MIGRATION ================ 26725.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45618000 654.668 356.123 -66.4312 356.123 -90.2089 -508.617 -66.4312 -508.617 591.176 GPRESSURE: 45618000 764.556 203.995 -239.123 205.869 32.2203 -551.888 -134.631 -533.184 351.182 PRESSAVG: 45618000 5.03643 18.8378 -27.6732 18.8378 -10.4804 -26.7813 -27.6732 -26.7813 -5.78306 GPRESSAVG: 45618000 4.85844 19.8882 -27.1591 19.2786 -11.7954 -27.7054 -29.0118 -29.3056 -7.62214 TIMING: 45618000 CPU: 26727.6, 0.00849131/step Wall: 26727.6, 0.00849131/step, 10.3358 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45618000 1895.1175 10330.5558 6810.5982 77.2023 -67953.1232 -367.8372 0.0000 0.0000 22039.2373 -27168.2493 311.4957 -49207.4867 -27000.9368 311.0541 385.2118 382.6528 310144.1165 -3.7423 -4.8530 PRESSURE: 45618500 159.436 -169.643 151.451 -169.643 -27.3508 -89.8312 151.451 -89.8312 409.45 GPRESSURE: 45618500 253.803 -316.87 58.2904 -253.323 27.321 -2.23757 -8.63333 -151.766 302.248 PRESSAVG: 45618500 64.0578 -4.42244 -27.3158 -4.42244 -29.5426 -39.3285 -27.3158 -39.3285 20.8268 GPRESSAVG: 45618500 61.6391 -5.24618 -27.9125 -2.76538 -27.9886 -39.7412 -24.6525 -39.33 20.7014 TIMING: 45618500 CPU: 26731.9, 0.00848185/step Wall: 26731.9, 0.00848185/step, 10.3231 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45618500 1908.3080 10424.9732 6853.6352 87.1332 -67589.2355 -768.7649 0.0000 0.0000 22015.5110 -27068.4398 311.1604 -49083.9509 -26897.2408 311.5793 180.5117 194.4573 310880.0527 18.4473 18.1173 PRESSURE: 45619000 -253.781 37.0247 -76.6477 37.0247 164.504 146.509 -76.6477 146.509 -518.762 GPRESSURE: 45619000 -223.795 -62.0238 -204.019 -38.3489 227.268 154.801 -81.7875 321.638 -484.122 PRESSAVG: 45619000 -40.5849 4.48859 -70.0676 4.48859 -31.8628 -35.7687 -70.0676 -35.7687 -16.6454 GPRESSAVG: 45619000 -41.1658 6.41482 -68.2192 4.3364 -33.0909 -35.9385 -71.3682 -36.8105 -17.1351 TIMING: 45619000 CPU: 26736.1, 0.00840852/step Wall: 26736.1, 0.00840852/step, 10.2327 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45619000 1877.2313 10402.3105 6792.3294 83.8607 -67765.9856 -672.7621 0.0000 0.0000 21959.3754 -27323.6404 310.3670 -49283.0158 -27156.6564 310.9725 -202.6794 -160.2164 310948.3508 -29.6977 -30.4640 LDB: ============= START OF LOAD BALANCING ============== 26738.9 LDB: ============== END OF LOAD BALANCING =============== 26738.9 LDB: =============== DONE WITH MIGRATION ================ 26738.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26739.2 LDB: Largest compute 130 load 0.044159 is 14.7% of average load 0.300512 LDB: Average compute 0.010254 is 3.4% of average load 0.300512 LDB: TIME 26739.2 LOAD: AVG 0.300512 MAX 0.328865 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26739.2 LOAD: AVG 0.300512 MAX 0.328865 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26739.2 LOAD: AVG 0.300512 MAX 0.316788 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26739.2 LDB: =============== DONE WITH MIGRATION ================ 26739.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45619500 111.434 353.166 -36.7866 353.166 -202.028 207.786 -36.7866 207.786 -114.876 GPRESSURE: 45619500 31.7816 197.984 82.0737 260.978 -94.3659 117.402 -172.332 180.18 -98.2552 PRESSAVG: 45619500 15.2921 -12.9902 -58.6421 -12.9902 5.22265 -1.05999 -58.6421 -1.05999 -1.75944 GPRESSAVG: 45619500 17.1443 -14.0542 -58.9706 -13.7462 4.51776 -0.882252 -60.431 0.198118 -0.87389 TIMING: 45619500 CPU: 26740.3, 0.00844783/step Wall: 26740.3, 0.00844783/step, 10.2794 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45619500 1919.5749 10323.7755 6822.4424 84.7247 -67741.5248 -689.3752 0.0000 0.0000 21976.0568 -27304.3257 310.6027 -49280.3825 -27130.4086 310.3042 -68.4899 -53.6132 310366.7303 6.2518 6.9294 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: 45620000 -168.607 286.588 -104.853 286.588 -356.161 -259.756 -104.853 -259.756 -516.819 GPRESSURE: 45620000 -61.8649 173.983 -4.16147 173.684 -476.09 -180.596 -297.203 -167.637 -391.587 PRESSAVG: 45620000 -20.5573 34.4804 -29.4525 34.4804 89.571 -17.0099 -29.4525 -17.0099 11.9879 GPRESSAVG: 45620000 -18.9095 34.4856 -28.1029 33.3873 90.1416 -17.3009 -30.211 -17.9997 12.7508 TIMING: 45620000 CPU: 26744.6, 0.00856443/step Wall: 26744.6, 0.00856443/step, 10.4201 hours remaining, 3875.109375 MB of memory 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 1962.7958 10432.5158 6828.3680 75.3953 -67567.9707 -842.4334 0.0000 0.0000 21983.7021 -27127.6270 310.7108 -49111.3291 -26953.7047 309.6722 -347.1958 -309.8475 310012.8480 27.0005 27.9943 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45620000 PRESSURE: 45620500 199.832 166.598 8.35508 166.598 -137.526 310.942 8.35508 310.942 -92.3875 GPRESSURE: 45620500 195.387 150.126 -155.297 212.946 -209.836 301.524 91.3103 313.975 33.2737 PRESSAVG: 45620500 -22.6616 -9.38325 -90.9665 -9.38325 11.9256 7.12413 -90.9665 7.12413 -35.3999 GPRESSAVG: 45620500 -22.7297 -9.07199 -90.661 -7.97089 10.8251 7.11161 -87.8997 6.09496 -34.6924 TIMING: 45620500 CPU: 26748.8, 0.00853892/step Wall: 26748.8, 0.00853892/step, 10.3878 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45620500 1920.2032 10196.9634 6888.5104 77.8110 -67785.7767 -632.3986 0.0000 0.0000 22128.1476 -27206.5398 312.7523 -49334.6874 -27034.1909 310.6940 -10.0273 6.2750 309431.6978 -15.3787 -15.5324 LDB: ============= START OF LOAD BALANCING ============== 26752.5 LDB: ============== END OF LOAD BALANCING =============== 26752.5 LDB: =============== DONE WITH MIGRATION ================ 26752.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26752.9 LDB: Largest compute 145 load 0.043177 is 14.3% of average load 0.301358 LDB: Average compute 0.010271 is 3.4% of average load 0.301358 LDB: TIME 26752.9 LOAD: AVG 0.301358 MAX 0.325077 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26752.9 LOAD: AVG 0.301358 MAX 0.325077 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26752.9 LOAD: AVG 0.301358 MAX 0.317818 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26752.9 LDB: =============== DONE WITH MIGRATION ================ 26752.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45621000 341.989 -204.307 427.584 -204.307 -327.426 360.636 427.584 360.636 267.908 GPRESSURE: 45621000 271.685 -228.175 433.613 -140.08 -352.11 214.856 216.23 -21.2489 415.506 PRESSAVG: 45621000 20.7036 24.9604 -12.0091 24.9604 22.2026 6.87554 -12.0091 6.87554 33.7708 GPRESSAVG: 45621000 18.922 25.3835 -11.7109 25.6002 23.2954 6.93305 -12.911 4.83042 34.9817 TIMING: 45621000 CPU: 26753.1, 0.00857033/step Wall: 26753.1, 0.00857033/step, 10.4249 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45621000 1905.5373 10337.1433 6863.1903 87.3364 -67994.4379 -502.6616 0.0000 0.0000 22039.3393 -27264.5530 311.4971 -49303.8923 -27088.6589 310.3544 94.1567 111.6938 308948.1541 25.5590 25.7330 PRESSURE: 45621500 589.113 -290.308 243.486 -290.308 -0.246316 -55.9244 243.486 -55.9244 -409.374 GPRESSURE: 45621500 321.894 -353.227 21.446 -320.753 107.455 24.9066 253.77 -43.2567 -217.961 PRESSAVG: 45621500 12.2548 -8.09664 -33.3215 -8.09664 -8.82068 -54.4599 -33.3215 -54.4599 4.17242 GPRESSAVG: 45621500 11.719 -6.74958 -33.4714 -6.79998 -9.92382 -54.5084 -33.0317 -52.9662 5.39886 TIMING: 45621500 CPU: 26757.4, 0.00852348/step Wall: 26757.4, 0.00852349/step, 10.3667 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45621500 1890.9035 10422.8407 6795.0963 96.8139 -67691.4615 -707.2386 0.0000 0.0000 22016.1304 -27176.9153 311.1691 -49193.0457 -27016.3712 311.7671 59.8311 70.4629 309795.9870 2.5355 2.3980 PRESSURE: 45622000 154.527 -195.149 -190.189 -195.149 87.4037 -28.0688 -190.189 -28.0688 63.0667 GPRESSURE: 45622000 132.024 -28.9506 -135.36 -345.343 229.762 -103.799 -340.527 -179.059 13.8174 PRESSAVG: 45622000 10.8934 9.70766 -23.9596 9.70766 -24.3656 9.83783 -23.9596 9.83783 1.46995 GPRESSAVG: 45622000 11.9772 6.8941 -24.1823 8.40027 -21.8359 7.89931 -24.8555 12.1247 0.892136 TIMING: 45622000 CPU: 26761.6, 0.00848246/step Wall: 26761.6, 0.00848246/step, 10.3156 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45622000 1899.2324 10539.7395 6818.0466 77.8274 -67696.9589 -674.9432 0.0000 0.0000 21881.9980 -27155.0582 309.2733 -49037.0562 -26991.5453 310.4036 101.6659 125.2012 310724.9267 -4.0007 -2.9889 LDB: ============= START OF LOAD BALANCING ============== 26766.1 LDB: ============== END OF LOAD BALANCING =============== 26766.1 LDB: =============== DONE WITH MIGRATION ================ 26766.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26766.5 LDB: Largest compute 128 load 0.043900 is 14.6% of average load 0.300189 LDB: Average compute 0.010211 is 3.4% of average load 0.300189 LDB: TIME 26766.5 LOAD: AVG 0.300189 MAX 0.32458 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26766.5 LOAD: AVG 0.300189 MAX 0.32458 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26766.5 LOAD: AVG 0.300189 MAX 0.316616 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26766.5 LDB: =============== DONE WITH MIGRATION ================ 26766.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45622500 -51.8165 82.1295 -320.917 82.1295 155.982 185.377 -320.917 185.377 552.577 GPRESSURE: 45622500 35.1756 22.4001 -459.663 222.101 202.722 148.054 -253.794 98.1042 472.709 PRESSAVG: 45622500 -58.1143 56.9106 7.6091 56.9106 36.5386 -35.5369 7.6091 -35.5369 -14.5742 GPRESSAVG: 45622500 -57.9015 58.6072 9.77367 57.4146 36.7485 -33.5027 5.31275 -36.0269 -12.7604 TIMING: 45622500 CPU: 26765.9, 0.0085035/step Wall: 26765.9, 0.0085035/step, 10.34 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45622500 1858.0771 10387.7043 6875.6600 81.5774 -67930.6504 -508.3979 0.0000 0.0000 21912.5090 -27323.5206 309.7046 -49236.0296 -27154.0909 309.8240 218.9141 236.8688 310398.7138 -12.0500 -11.3045 PRESSURE: 45623000 -356.434 47.6028 37.5838 47.6028 94.0694 -147.812 37.5838 -147.812 -327.969 GPRESSURE: 45623000 -357.656 198.604 -118.407 22.7355 17.6273 -81.3518 130.165 -170.58 -291.335 PRESSAVG: 45623000 51.1169 -6.09217 0.502101 -6.09217 -38.2245 -15.0996 0.502101 -15.0996 -5.39782 GPRESSAVG: 45623000 51.5436 -7.51526 0.320775 -4.84953 -39.7404 -13.6749 1.84773 -15.0297 -6.82008 TIMING: 45623000 CPU: 26770.1, 0.00844765/step Wall: 26770.1, 0.00844765/step, 10.2709 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45623000 1835.4717 10353.2522 6867.1465 75.6454 -67855.1019 -688.6116 0.0000 0.0000 21849.3832 -27562.8144 308.8124 -49412.1977 -27382.3026 309.2010 -196.7778 -210.4546 311001.0025 2.4982 1.6610 PRESSURE: 45623500 -177.166 -216.84 4.34808 -216.84 403.524 36.8707 4.34808 36.8707 -1097.03 GPRESSURE: 45623500 -286.73 -219.301 35.3924 -175.789 348.545 -48.1558 20.5095 165.002 -844.727 PRESSAVG: 45623500 30.8121 29.3113 5.83813 29.3113 -15.5926 44.9642 5.83813 44.9642 -18.8569 GPRESSAVG: 45623500 32.0771 30.0779 5.09053 29.0549 -14.601 45.3573 3.4721 46.4125 -18.2884 TIMING: 45623500 CPU: 26774.3, 0.00841812/step Wall: 26774.3, 0.00841812/step, 10.2339 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45623500 1856.5209 10411.2737 6830.1592 74.0379 -67793.8929 -624.6443 0.0000 0.0000 21856.8633 -27389.6822 308.9181 -49246.5455 -27223.0244 309.1632 -290.2244 -260.9707 311785.0920 -1.2125 -0.2708 LDB: ============= START OF LOAD BALANCING ============== 26779.6 LDB: ============== END OF LOAD BALANCING =============== 26779.6 LDB: =============== DONE WITH MIGRATION ================ 26779.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26780 LDB: Largest compute 128 load 0.041515 is 13.9% of average load 0.298206 LDB: Average compute 0.010184 is 3.4% of average load 0.298206 LDB: TIME 26780 LOAD: AVG 0.298206 MAX 0.318931 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26780 LOAD: AVG 0.298206 MAX 0.318931 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26780 LOAD: AVG 0.298206 MAX 0.31449 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26780 LDB: =============== DONE WITH MIGRATION ================ 26780 Info: useSync: 1 useProxySync: 0 PRESSURE: 45624000 118.713 -13.5603 -175.456 -13.5603 -54.7061 36.83 -175.456 36.83 -224.345 GPRESSURE: 45624000 -5.60186 -92.7724 -173.68 28.248 -55.132 44.2885 -23.4309 -192.629 -25.5952 PRESSAVG: 45624000 -34.9741 35.1205 2.48839 35.1205 10.4089 -12.8002 2.48839 -12.8002 -12.377 GPRESSAVG: 45624000 -35.1683 34.2586 3.32833 34.1628 8.98458 -12.9449 0.417157 -11.3316 -10.5377 TIMING: 45624000 CPU: 26778.5, 0.00843781/step Wall: 26778.5, 0.00843781/step, 10.2566 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45624000 1847.9949 10448.3395 6788.3314 79.5373 -67891.6345 -523.2304 0.0000 0.0000 22024.3418 -27226.3200 311.2852 -49250.6619 -27053.2564 310.5051 -53.4458 -28.7764 311353.9208 -12.3141 -12.2405 PRESSURE: 45624500 475.003 322.79 -386.911 322.79 -67.0654 -443.53 -386.911 -443.53 575.538 GPRESSURE: 45624500 367.217 214.645 -309.713 247.302 116.065 -347.207 -224.55 -279.815 496.29 PRESSAVG: 45624500 3.5936 18.5197 -82.168 18.5197 6.59607 24.1005 -82.168 24.1005 -15.9066 GPRESSAVG: 45624500 2.27136 19.0705 -84.997 20.3025 7.95622 23.6993 -82.3216 24.3832 -16.4839 TIMING: 45624500 CPU: 26782.7, 0.00843617/step Wall: 26782.7, 0.00843617/step, 10.2535 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45624500 1897.1629 10354.9937 6841.8825 92.4144 -67902.7296 -436.2173 0.0000 0.0000 22038.7698 -27113.7235 311.4891 -49152.4933 -26942.3056 311.5975 327.8251 326.5237 310703.6698 -1.9057 -2.0855 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: 45625000 79.865 470.062 -96.9026 470.062 202.036 421.199 -96.9026 421.199 -390.822 GPRESSURE: 45625000 21.2825 276.642 -3.89676 190.069 327.898 504.754 59.3041 402.181 -398.417 PRESSAVG: 45625000 -40.8426 49.488 -12.7189 49.488 22.122 5.03237 -12.7189 5.03237 -22.3837 GPRESSAVG: 45625000 -42.473 50.4197 -12.0575 48.4291 23.5106 5.35099 -11.886 5.21074 -22.9348 TIMING: 45625000 CPU: 26787, 0.00848389/step Wall: 26787, 0.00848389/step, 10.3103 hours remaining, 3875.109375 MB of memory 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 1867.5728 10412.1854 6824.6748 82.6710 -67726.5634 -644.0046 0.0000 0.0000 21957.7445 -27225.7195 310.3439 -49183.4640 -27061.8181 311.1531 -36.3070 -16.4123 310898.6631 -13.7014 -13.9657 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45625000 PRESSURE: 45625500 142.893 -122.549 350.768 -122.549 -4.64746 -326.052 350.768 -326.052 -119.736 GPRESSURE: 45625500 169.732 -10.5551 311.781 -62.5269 70.2552 -456.309 221.617 -171.72 -152.128 PRESSAVG: 45625500 4.58379 -54.5124 -11.4718 -54.5124 22.6673 -8.17402 -11.4718 -8.17402 -23.6424 GPRESSAVG: 45625500 5.82436 -55.7491 -10.6996 -56.4101 20.5044 -10.0953 -13.0461 -10.2281 -22.643 TIMING: 45625500 CPU: 26791.2, 0.00842773/step Wall: 26791.2, 0.00842773/step, 10.2409 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45625500 1854.5870 10392.6598 6852.8848 81.6053 -68014.5905 -398.8739 0.0000 0.0000 22036.2760 -27195.4517 311.4538 -49231.7277 -27019.7453 311.5294 6.1697 29.2864 311795.9949 1.2029 1.2286 LDB: ============= START OF LOAD BALANCING ============== 26793.2 LDB: ============== END OF LOAD BALANCING =============== 26793.2 LDB: =============== DONE WITH MIGRATION ================ 26793.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26793.5 LDB: Largest compute 128 load 0.043726 is 14.6% of average load 0.299958 LDB: Average compute 0.010204 is 3.4% of average load 0.299958 LDB: TIME 26793.5 LOAD: AVG 0.299958 MAX 0.322935 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26793.5 LOAD: AVG 0.299958 MAX 0.322935 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26793.5 LOAD: AVG 0.299958 MAX 0.316272 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26793.5 LDB: =============== DONE WITH MIGRATION ================ 26793.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45626000 -556.886 18.0115 -277.292 18.0115 -599.299 266.683 -277.292 266.683 119.458 GPRESSURE: 45626000 -523.537 89.9482 -277.316 117.286 -647.229 535.363 -198.982 139.172 202.147 PRESSAVG: 45626000 18.1107 -37.7297 -11.1755 -37.7297 -75.973 43.3851 -11.1755 43.3851 8.74405 GPRESSAVG: 45626000 17.2672 -37.8301 -14.4022 -38.9963 -73.9154 44.8561 -9.66487 41.5109 8.88993 TIMING: 45626000 CPU: 26795.4, 0.00842798/step Wall: 26795.4, 0.00842798/step, 10.24 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45626000 1888.6450 10386.6710 6832.1097 85.1472 -67559.4787 -731.7601 0.0000 0.0000 21802.8860 -27295.7798 308.1552 -49098.6659 -27122.0117 310.5645 -345.5757 -322.8729 312140.7737 -16.3727 -15.9194 PRESSURE: 45626500 -199.805 81.4758 -241.985 81.4758 -32.3917 295.714 -241.985 295.714 -579.164 GPRESSURE: 45626500 -145.929 43.0552 -112.409 248.043 60.7751 248.85 -136.121 358.269 -622.45 PRESSAVG: 45626500 -34.365 -25.8486 57.4367 -25.8486 29.0928 12.3936 57.4367 12.3936 -14.5841 GPRESSAVG: 45626500 -31.6182 -28.384 56.7026 -28.6828 28.6272 12.3853 54.7655 13.7344 -16.0935 TIMING: 45626500 CPU: 26799.6, 0.00841586/step Wall: 26799.6, 0.00841586/step, 10.2241 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45626500 1927.3644 10385.2938 6792.4529 66.8239 -67646.0762 -606.8517 0.0000 0.0000 21936.4197 -27144.5732 310.0425 -49080.9930 -26977.7823 310.6938 -270.4533 -235.8679 311485.5251 -6.6187 -6.3615 PRESSURE: 45627000 -522.377 170.24 253.93 170.24 5.49733 189.527 253.93 189.527 -609.197 GPRESSURE: 45627000 -517.777 279.484 168.484 83.3353 -19.2025 68.9684 373.076 306.028 -558.522 PRESSAVG: 45627000 48.6678 -29.5628 73.4622 -29.5628 -62.0121 -27.0449 73.4622 -27.0449 5.04176 GPRESSAVG: 45627000 48.2086 -28.7412 73.2247 -29.3459 -62.8823 -27.0883 71.0627 -27.8759 8.06411 TIMING: 45627000 CPU: 26803.8, 0.00844385/step Wall: 26803.8, 0.00844385/step, 10.2569 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45627000 1910.4486 10384.9998 6791.9228 71.8864 -67586.3373 -687.1012 0.0000 0.0000 21934.6436 -27179.5373 310.0174 -49114.1809 -27012.2919 311.3128 -375.3587 -365.1670 311365.5999 -2.7675 -2.2032 LDB: ============= START OF LOAD BALANCING ============== 26806.7 LDB: ============== END OF LOAD BALANCING =============== 26806.7 LDB: =============== DONE WITH MIGRATION ================ 26806.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26807 LDB: Largest compute 3191 load 0.045012 is 15.0% of average load 0.300221 LDB: Average compute 0.010234 is 3.4% of average load 0.300221 LDB: TIME 26807 LOAD: AVG 0.300221 MAX 0.32414 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26807 LOAD: AVG 0.300221 MAX 0.32414 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26807 LOAD: AVG 0.300221 MAX 0.316325 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26807 LDB: =============== DONE WITH MIGRATION ================ 26807 Info: useSync: 1 useProxySync: 0 PRESSURE: 45627500 -321.273 79.5236 18.5916 79.5236 10.5324 106.754 18.5916 106.754 -33.5502 GPRESSURE: 45627500 -146.377 160.337 127.685 182.874 9.90075 125.876 163.146 123.456 -140.309 PRESSAVG: 45627500 8.31141 12.7436 62.0056 12.7436 -22.1376 -8.16937 62.0056 -8.16937 -15.8895 GPRESSAVG: 45627500 8.52829 13.7375 63.0012 10.7264 -21.6982 -8.49027 61.2531 -6.85415 -17.801 TIMING: 45627500 CPU: 26808.1, 0.00847763/step Wall: 26808.1, 0.00847763/step, 10.2968 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45627500 1965.7595 10372.8827 6831.0773 86.7668 -67818.2713 -614.4100 0.0000 0.0000 21948.1512 -27228.0438 310.2083 -49176.1950 -27064.1326 310.6407 -114.7635 -92.2616 309972.2487 -9.9052 -10.3236 PRESSURE: 45628000 -413.437 -199.285 -259.158 -199.285 -657.24 -393.018 -259.158 -393.018 571.933 GPRESSURE: 45628000 -380.386 -117.714 -106.871 -180.768 -704.048 -300.149 -281.929 -422.073 648.904 PRESSAVG: 45628000 25.3963 -67.3499 19.4678 -67.3499 9.22517 -45.6929 19.4678 -45.6929 -10.8826 GPRESSAVG: 45628000 27.1931 -66.0054 21.0482 -68.0205 9.43877 -46.0278 17.4191 -45.32 -9.95148 TIMING: 45628000 CPU: 26812.3, 0.00846177/step Wall: 26812.3, 0.00846177/step, 10.2764 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45628000 1872.5250 10471.7414 6833.9186 82.9839 -67798.9245 -619.1319 0.0000 0.0000 21618.5665 -27538.3210 305.5501 -49156.8875 -27366.6962 310.0992 -166.2479 -145.1769 309928.0421 7.9130 8.8935 PRESSURE: 45628500 -458.354 -196.044 79.5251 -196.044 26.7576 147.718 79.5251 147.718 -432.215 GPRESSURE: 45628500 -436.121 -225.417 -7.22834 -364.188 -19.044 179.99 -138.332 188.206 -429.478 PRESSAVG: 45628500 8.11528 -59.5346 -5.88271 -59.5346 -34.8608 -13.9178 -5.88271 -13.9178 28.4963 GPRESSAVG: 45628500 8.2739 -61.3466 -7.5539 -57.3424 -32.8636 -13.6137 -5.53342 -15.9385 27.5851 TIMING: 45628500 CPU: 26816.5, 0.00840168/step Wall: 26816.5, 0.00840168/step, 10.2022 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45628500 1837.2946 10394.5004 6795.8306 77.5377 -67757.9332 -673.3239 0.0000 0.0000 21992.6316 -27333.4622 310.8370 -49326.0938 -27167.3667 309.7728 -287.9373 -294.8813 310663.3504 0.5836 0.9985 LDB: ============= START OF LOAD BALANCING ============== 26820.2 LDB: ============== END OF LOAD BALANCING =============== 26820.2 LDB: =============== DONE WITH MIGRATION ================ 26820.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26820.5 LDB: Largest compute 87 load 0.041755 is 13.9% of average load 0.299532 LDB: Average compute 0.010223 is 3.4% of average load 0.299532 LDB: TIME 26820.5 LOAD: AVG 0.299532 MAX 0.321443 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26820.5 LOAD: AVG 0.299532 MAX 0.321443 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26820.5 LOAD: AVG 0.299532 MAX 0.315692 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26820.5 LDB: =============== DONE WITH MIGRATION ================ 26820.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45629000 125.583 -38.3378 172.946 -38.3378 69.3572 -59.9602 172.946 -59.9602 -545.142 GPRESSURE: 45629000 267.268 -32.898 307.813 96.895 -147.378 -28.2427 247.867 148.246 -477.15 PRESSAVG: 45629000 -33.1393 -30.7521 -38.8354 -30.7521 10.5305 24.3857 -38.8354 24.3857 3.6272 GPRESSAVG: 45629000 -31.7919 -28.6201 -37.304 -29.1247 10.5863 22.036 -39.2326 24.7383 4.43088 TIMING: 45629000 CPU: 26820.7, 0.00842805/step Wall: 26820.7, 0.00842805/step, 10.2331 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45629000 1874.3302 10344.9597 6822.1261 87.4801 -67790.5291 -573.0402 0.0000 0.0000 21573.5058 -27661.1673 304.9132 -49234.6731 -27487.9944 310.2518 -116.7338 -119.0864 310935.2376 -6.3272 -5.5916 PRESSURE: 45629500 -802.16 -119.066 228.543 -119.066 -467.037 168.982 228.543 168.982 -708.184 GPRESSURE: 45629500 -779.708 -195.444 56.5694 40.9946 -606.132 227.379 187.968 211.695 -517.793 PRESSAVG: 45629500 19.4702 11.0167 88.7921 11.0167 -96.0223 -25.9597 88.7921 -25.9597 -29.7345 GPRESSAVG: 45629500 20.13 10.67 87.5181 11.0108 -97.133 -24.2151 90.3288 -26.3513 -28.8396 TIMING: 45629500 CPU: 26824.9, 0.00842816/step Wall: 26824.9, 0.00842816/step, 10.232 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45629500 1838.7171 10431.1212 6853.9137 85.7473 -67786.9210 -632.5534 0.0000 0.0000 21829.5154 -27380.4597 308.5316 -49209.9752 -27210.1029 309.7680 -659.1268 -634.5439 311262.4380 -35.4289 -35.2809 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: 45630000 -21.3213 -172.438 73.9792 -172.438 199.944 524.418 73.9792 524.418 -74.5055 GPRESSURE: 45630000 89.4019 -339.371 -11.7061 -127.114 -10.377 435.521 158.937 342.745 74.4666 PRESSAVG: 45630000 -40.6587 -10.5983 -15.0841 -10.5983 31.3709 -3.16043 -15.0841 -3.16043 11.2666 GPRESSAVG: 45630000 -40.6906 -10.7897 -13.9107 -12.9298 31.886 -2.79251 -14.1625 -3.13118 12.3329 TIMING: 45630000 CPU: 26829.2, 0.00845479/step Wall: 26829.2, 0.00845479/step, 10.2632 hours remaining, 3875.109375 MB of memory 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 1849.3429 10206.6879 6840.9076 76.9412 -68068.9825 -363.3547 0.0000 0.0000 21808.2206 -27650.2370 308.2306 -49458.4576 -27483.5294 310.1854 34.7056 51.1638 310279.1304 0.6596 1.1761 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45630000 LDB: ============= START OF LOAD BALANCING ============== 26833.7 LDB: ============== END OF LOAD BALANCING =============== 26833.7 LDB: =============== DONE WITH MIGRATION ================ 26833.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26834 LDB: Largest compute 128 load 0.043185 is 14.4% of average load 0.299413 LDB: Average compute 0.010228 is 3.4% of average load 0.299413 LDB: TIME 26834 LOAD: AVG 0.299413 MAX 0.322493 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26834 LOAD: AVG 0.299413 MAX 0.322493 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26834 LOAD: AVG 0.299413 MAX 0.3148 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26834 LDB: =============== DONE WITH MIGRATION ================ 26834 Info: useSync: 1 useProxySync: 0 PRESSURE: 45630500 112.879 22.5677 27.4985 22.5677 49.0692 526.664 27.4985 526.664 10.8132 GPRESSURE: 45630500 -97.0545 78.238 10.8834 -21.3116 138.798 468.649 197.682 669.068 91.3427 PRESSAVG: 45630500 -56.985 -39.834 -39.6175 -39.834 28.1306 -47.6359 -39.6175 -47.6359 -13.448 GPRESSAVG: 45630500 -57.8153 -41.2338 -40.9226 -39.8864 27.6932 -47.17 -40.8239 -48.3049 -12.4425 TIMING: 45630500 CPU: 26833.4, 0.00845041/step Wall: 26833.4, 0.00845041/step, 10.2567 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45630500 1881.9642 10326.2319 6806.9046 86.3475 -67931.6651 -440.8247 0.0000 0.0000 21907.0487 -27363.9929 309.6274 -49271.0417 -27195.6819 308.7936 57.5871 44.3620 310526.2899 -14.1008 -14.1882 PRESSURE: 45631000 -270.211 109.447 -90.0123 109.447 -99.7103 -264.074 -90.0123 -264.074 317.146 GPRESSURE: 45631000 -109.888 49.0757 -252.088 17.1511 69.0583 -306.889 -19.6768 -285.719 115.877 PRESSAVG: 45631000 -24.3805 -15.0207 23.692 -15.0207 33.3512 -51.1956 23.692 -51.1956 -3.06314 GPRESSAVG: 45631000 -23.4678 -16.1185 24.2836 -14.5055 33.5724 -49.7268 23.1309 -52.8524 -2.69907 TIMING: 45631000 CPU: 26837.6, 0.00843824/step Wall: 26837.6, 0.00843824/step, 10.2407 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45631000 1803.7251 10396.9821 6781.7376 87.4524 -67673.7920 -708.3635 0.0000 0.0000 22098.7914 -27213.4669 312.3374 -49312.2584 -27026.7931 310.2859 -17.5919 25.0160 310853.1500 1.9692 2.4685 PRESSURE: 45631500 102.927 65.2493 284.009 65.2493 214.037 121.062 284.009 121.062 -141.368 GPRESSURE: 45631500 120.663 -6.80083 480.828 -56.5911 116.685 58.9637 258.817 6.38433 -31.2864 PRESSAVG: 45631500 -57.9833 -56.6527 52.3157 -56.6527 59.1721 -24.5105 52.3157 -24.5105 -34.8927 GPRESSAVG: 45631500 -56.0004 -55.1575 53.5629 -58.5479 57.311 -27.3617 52.6255 -24.0463 -35.9936 TIMING: 45631500 CPU: 26841.9, 0.00846729/step Wall: 26841.9, 0.00846728/step, 10.2748 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45631500 1845.0642 10392.8988 6818.2339 80.8150 -67861.7303 -543.5739 0.0000 0.0000 22093.5361 -27174.7563 312.2631 -49268.2924 -26998.7190 310.5852 58.5319 68.6871 310041.0550 -11.2346 -11.5610 LDB: ============= START OF LOAD BALANCING ============== 26847.2 LDB: ============== END OF LOAD BALANCING =============== 26847.2 LDB: =============== DONE WITH MIGRATION ================ 26847.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26847.6 LDB: Largest compute 128 load 0.043799 is 14.6% of average load 0.299785 LDB: Average compute 0.010261 is 3.4% of average load 0.299785 LDB: TIME 26847.6 LOAD: AVG 0.299785 MAX 0.327764 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26847.6 LOAD: AVG 0.299785 MAX 0.327764 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26847.6 LOAD: AVG 0.299785 MAX 0.316256 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26847.6 LDB: =============== DONE WITH MIGRATION ================ 26847.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45632000 540.518 420.919 209.626 420.919 686.229 -390.869 209.626 -390.869 212.209 GPRESSURE: 45632000 534.924 143.801 184.124 396.813 600.205 -344.696 136.024 -215.77 273.267 PRESSAVG: 45632000 -23.1782 -74.6776 -48.497 -74.6776 36.7193 -16.7019 -48.497 -16.7019 -1.77253 GPRESSAVG: 45632000 -22.5806 -74.1561 -48.8455 -73.5486 35.8879 -15.2951 -47.6666 -17.6639 -0.417037 TIMING: 45632000 CPU: 26846.1, 0.00849689/step Wall: 26846.1, 0.0084969/step, 10.3096 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45632000 1836.5139 10411.3451 6829.0100 81.1515 -67944.2131 -564.1955 0.0000 0.0000 22254.2512 -27096.1369 314.5346 -49350.3881 -26919.3881 311.5244 479.6519 469.4654 308931.3263 3.9229 4.2968 PRESSURE: 45632500 6.17368 102.141 177.935 102.141 546.152 -325.76 177.935 -325.76 361.284 GPRESSURE: 45632500 95.1288 92.1531 79.5464 362.823 393.981 -316.514 40.013 -156.629 467.234 PRESSAVG: 45632500 -36.8409 -19.7759 15.3506 -19.7759 35.0746 18.6006 15.3506 18.6006 10.5969 GPRESSAVG: 45632500 -37.5271 -18.4438 14.7529 -20.5827 35.7466 17.6109 15.0979 20.295 9.9699 TIMING: 45632500 CPU: 26850.3, 0.00843301/step Wall: 26850.3, 0.00843301/step, 10.2309 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45632500 1874.0241 10333.2797 6819.2632 92.7915 -68280.3027 -407.7215 0.0000 0.0000 22137.8009 -27430.8649 312.8888 -49568.6657 -27255.9297 310.9775 304.5365 318.7810 308677.3166 2.9435 2.7298 PRESSURE: 45633000 62.022 332.601 -331.882 332.601 82.7085 -32.3422 -331.882 -32.3422 243.972 GPRESSURE: 45633000 96.1333 394.607 -247.407 41.7614 97.2878 -166.891 -314.414 -103.005 243.236 PRESSAVG: 45633000 61.4443 -40.5471 43.7722 -40.5471 -36.7919 -46.0722 43.7722 -46.0722 6.96891 GPRESSAVG: 45633000 60.3843 -38.2098 44.3256 -41.895 -35.7389 -48.8131 41.1081 -45.709 7.18435 TIMING: 45633000 CPU: 26854.6, 0.00848486/step Wall: 26854.6, 0.00848486/step, 10.2926 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45633000 1901.5181 10343.9157 6819.5188 70.7283 -67513.6037 -724.9559 0.0000 0.0000 21907.0589 -27195.8197 309.6275 -49102.8786 -27030.0626 310.0394 129.5676 145.5525 311198.5686 10.5404 10.6099 PRESSURE: 45633500 15.9041 -250.647 -105.041 -250.647 -47.2897 52.7443 -105.041 52.7443 -590.557 GPRESSURE: 45633500 95.5306 -141.896 -73.2284 -44.883 50.2044 30.1574 197.331 -37.1641 -645.365 PRESSAVG: 45633500 30.4237 -31.9097 -29.4795 -31.9097 11.2475 -26.3192 -29.4795 -26.3192 -4.16383 GPRESSAVG: 45633500 31.4679 -31.6234 -29.3599 -32.4452 12.4832 -26.0006 -28.8655 -25.9179 -5.98395 TIMING: 45633500 CPU: 26858.8, 0.00846755/step Wall: 26858.8, 0.00846756/step, 10.2704 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45633500 1907.2423 10401.6375 6856.8644 85.9778 -67637.2990 -704.3046 0.0000 0.0000 22063.1090 -27026.7726 311.8331 -49089.8816 -26852.4528 311.2095 -207.3140 -166.5434 311277.3730 12.5025 12.6557 LDB: ============= START OF LOAD BALANCING ============== 26860.8 LDB: ============== END OF LOAD BALANCING =============== 26860.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26860.8 LDB: ============= START OF LOAD BALANCING ============== 26861.1 LDB: Largest compute 128 load 0.045443 is 15.2% of average load 0.299125 LDB: Average compute 0.010218 is 3.4% of average load 0.299125 LDB: TIME 26861.1 LOAD: AVG 0.299125 MAX 0.326442 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26861.1 LOAD: AVG 0.299125 MAX 0.326442 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26861.1 LOAD: AVG 0.299125 MAX 0.3155 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26861.1 LDB: =============== DONE WITH MIGRATION ================ 26861.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45634000 -300.004 102.319 42.0423 102.319 297.385 -164.21 42.0423 -164.21 174.825 GPRESSURE: 45634000 -152.656 218.012 -157.158 79.3896 329.891 -220.133 40.4205 -8.5547 17.6608 PRESSAVG: 45634000 -22.609 17.2629 54.4815 17.2629 -10.4478 -61.4699 54.4815 -61.4699 2.02316 GPRESSAVG: 45634000 -22.7979 18.8785 53.6678 19.9118 -12.0436 -60.9041 54.3095 -63.1739 3.87465 TIMING: 45634000 CPU: 26863.1, 0.0085238/step Wall: 26863.1, 0.0085238/step, 10.3375 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45634000 1828.3225 10350.0887 6760.9909 79.0498 -67774.5723 -599.8937 0.0000 0.0000 21913.8231 -27442.1910 309.7231 -49356.0141 -27269.7341 310.1927 57.4021 64.9652 310422.1264 -10.3445 -10.3223 PRESSURE: 45634500 -551.434 -221.145 -222.28 -221.145 -195.61 -54.542 -222.28 -54.542 -500.71 GPRESSURE: 45634500 -415.177 -223.301 -248.634 -248.668 -172.799 -181.953 22.609 155.194 -556.445 PRESSAVG: 45634500 35.1842 -23.6588 11.2455 -23.6588 61.5939 -43.8046 11.2455 -43.8046 -10.2392 GPRESSAVG: 45634500 34.2156 -23.9329 11.7898 -23.8152 60.8015 -45.956 12.2998 -41.3051 -10.6643 TIMING: 45634500 CPU: 26867.3, 0.0084333/step Wall: 26867.3, 0.0084333/step, 10.2265 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45634500 1866.9719 10372.4024 6787.4529 75.4538 -67570.4483 -755.6955 0.0000 0.0000 22045.6091 -27178.2537 311.5858 -49223.8628 -27004.0569 309.3919 -415.9181 -381.4737 310769.8523 28.8463 28.1176 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: 45635000 285.172 279.612 6.81772 279.612 280.127 -165.598 6.81772 -165.598 -109.106 GPRESSURE: 45635000 339.577 75.125 -57.6317 116.454 236.993 -119.164 162.367 -287.409 -170.731 PRESSAVG: 45635000 7.51659 -38.3232 6.54933 -38.3232 -73.8408 -24.4945 6.54933 -24.4945 -2.94433 GPRESSAVG: 45635000 9.23766 -37.6029 7.3449 -37.7286 -75.9997 -23.5394 3.62637 -24.9805 -3.17565 TIMING: 45635000 CPU: 26871.5, 0.00843355/step Wall: 26871.5, 0.00843355/step, 10.2257 hours remaining, 3875.109375 MB of memory 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 1861.8597 10270.5262 6814.2058 71.7329 -67801.7663 -637.7874 0.0000 0.0000 22099.4375 -27321.7915 312.3466 -49421.2290 -27143.0215 310.2885 152.0641 135.2796 311330.5528 -23.0895 -23.3126 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45635000 LDB: ============= START OF LOAD BALANCING ============== 26874.3 LDB: ============== END OF LOAD BALANCING =============== 26874.3 LDB: =============== DONE WITH MIGRATION ================ 26874.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26874.6 LDB: Largest compute 3191 load 0.042991 is 14.3% of average load 0.299707 LDB: Average compute 0.010226 is 3.4% of average load 0.299707 LDB: TIME 26874.6 LOAD: AVG 0.299707 MAX 0.322716 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26874.6 LOAD: AVG 0.299707 MAX 0.322716 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26874.6 LOAD: AVG 0.299707 MAX 0.315995 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26874.6 LDB: =============== DONE WITH MIGRATION ================ 26874.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45635500 248.417 92.3078 83.8017 92.3078 551.865 -312.652 83.8017 -312.652 310.03 GPRESSURE: 45635500 205.861 207.754 25.9115 116.292 656.493 -192.805 51.7163 -233.337 267.841 PRESSAVG: 45635500 32.2095 -29.0629 -3.06715 -29.0629 -45.5875 -50.1298 -3.06715 -50.1298 -11.4396 GPRESSAVG: 45635500 33.8752 -30.2969 -0.797053 -26.4549 -45.8948 -51.226 -1.04772 -49.2875 -10.4309 TIMING: 45635500 CPU: 26875.7, 0.00846046/step Wall: 26875.7, 0.00846046/step, 10.2571 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45635500 1887.6488 10454.8730 6847.6836 84.4041 -67888.4245 -546.3854 0.0000 0.0000 21994.6208 -27165.5794 310.8651 -49160.2003 -26999.4915 310.3447 370.1041 376.7319 311536.8803 -8.2725 -7.4835 PRESSURE: 45636000 -362.202 -169.721 17.8171 -169.721 -585.796 131.755 17.8171 131.755 3.60959 GPRESSURE: 45636000 -430.075 -176.06 -23.1402 -290.412 -402.41 238.779 152.445 170.326 -44.0548 PRESSAVG: 45636000 21.3641 37.3534 39.2045 37.3534 -7.77401 -42.6219 39.2045 -42.6219 15.9956 GPRESSAVG: 45636000 19.6612 38.507 37.3914 34.7312 -7.40982 -41.9012 39.0732 -41.7475 15.8982 TIMING: 45636000 CPU: 26879.9, 0.00845331/step Wall: 26879.9, 0.00845331/step, 10.2473 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45636000 1897.4482 10395.4463 6854.3052 81.1809 -67896.7003 -632.5931 0.0000 0.0000 22108.6263 -27192.2865 312.4764 -49300.9128 -27019.2855 309.7002 -314.7962 -292.1800 310952.6489 9.8619 9.3832 PRESSURE: 45636500 113.657 520.751 -106.964 520.751 -30.9299 193.296 -106.964 193.296 -96.0693 GPRESSURE: 45636500 126.553 514.568 37.2211 521.648 91.2873 185.836 -106.757 163.546 -97.342 PRESSAVG: 45636500 31.7139 40.4285 50.1605 40.4285 -22.3569 15.9204 50.1605 15.9204 5.03906 GPRESSAVG: 45636500 33.6669 41.0881 50.6567 40.6643 -21.6628 15.1114 50.6726 16.4522 3.38458 TIMING: 45636500 CPU: 26884.2, 0.008489/step Wall: 26884.2, 0.008489/step, 10.2894 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45636500 1856.3911 10356.0838 6850.0825 75.1807 -67859.0772 -692.4739 0.0000 0.0000 21969.1026 -27444.7105 310.5044 -49413.8131 -27278.3314 310.3806 -4.4473 40.1660 309642.3344 4.7987 5.1296 LDB: ============= START OF LOAD BALANCING ============== 26887.9 LDB: ============== END OF LOAD BALANCING =============== 26887.9 LDB: =============== DONE WITH MIGRATION ================ 26887.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26888.2 LDB: Largest compute 3191 load 0.044038 is 14.7% of average load 0.299785 LDB: Average compute 0.010247 is 3.4% of average load 0.299785 LDB: TIME 26888.2 LOAD: AVG 0.299785 MAX 0.327987 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26888.2 LOAD: AVG 0.299785 MAX 0.327987 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26888.2 LOAD: AVG 0.299785 MAX 0.316155 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26888.2 LDB: =============== DONE WITH MIGRATION ================ 26888.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45637000 -16.6152 81.5182 95.6844 81.5182 -13.6077 296.897 95.6844 296.897 221.634 GPRESSURE: 45637000 -113.036 115.955 59.9353 58.8808 72.8621 494.085 -21.9472 241.12 280.047 PRESSAVG: 45637000 51.1569 -11.6699 -64.2154 -11.6699 -12.5399 4.40119 -64.2154 4.40119 -3.81415 GPRESSAVG: 45637000 50.0769 -9.78102 -64.8766 -11.4433 -13.1249 5.47367 -64.4434 4.36491 -3.63578 TIMING: 45637000 CPU: 26888.4, 0.00847709/step Wall: 26888.4, 0.0084771/step, 10.2738 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45637000 1846.6809 10440.3895 6857.9429 88.8711 -67824.0876 -688.8646 0.0000 0.0000 22046.7183 -27232.3496 311.6014 -49279.0679 -27065.3369 309.8886 63.8038 79.9579 309322.8221 11.6009 11.1054 PRESSURE: 45637500 -110.876 247.125 26.9693 247.125 -238.538 -52.3042 26.9693 -52.3042 -480.92 GPRESSURE: 45637500 -232.336 39.6465 151.15 199.88 -73.7632 -113.158 -126.46 -121.162 -469.191 PRESSAVG: 45637500 -7.34877 64.6043 29.7649 64.6043 30.6881 47.0093 29.7649 47.0093 -37.5413 GPRESSAVG: 45637500 -10.617 64.0581 30.26 63.4955 30.7329 46.8059 29.9421 46.4554 -37.0929 TIMING: 45637500 CPU: 26892.6, 0.00839084/step Wall: 26892.6, 0.00839084/step, 10.1681 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45637500 1902.5576 10316.8029 6912.6172 84.2987 -67722.4574 -724.5516 0.0000 0.0000 21921.9432 -27308.7894 309.8379 -49230.7326 -27140.2149 309.9244 -276.7778 -258.4301 310540.4178 -4.7340 -5.6590 PRESSURE: 45638000 605.857 145.175 -37.9472 145.175 -86.6656 -437.094 -37.9472 -437.094 -424.248 GPRESSURE: 45638000 644.326 -7.35425 126.036 15.1482 -125.44 -451.46 -273.397 -400.544 -394.451 PRESSAVG: 45638000 38.4452 -0.780235 7.50414 -0.780235 -49.2092 -17.6459 7.50414 -17.6459 9.58227 GPRESSAVG: 45638000 38.3921 0.530959 8.51664 0.0951509 -49.6123 -17.7697 7.82044 -17.3002 10.9238 TIMING: 45638000 CPU: 26896.8, 0.00840807/step Wall: 26896.8, 0.00840807/step, 10.1878 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45638000 1827.2452 10366.8317 6828.2118 84.0750 -68027.2271 -472.0674 0.0000 0.0000 21962.2499 -27430.6809 310.4076 -49392.9308 -27262.7372 310.5182 31.6476 41.4785 310029.4916 -0.3939 -0.0988 LDB: ============= START OF LOAD BALANCING ============== 26901.3 LDB: ============== END OF LOAD BALANCING =============== 26901.3 LDB: =============== DONE WITH MIGRATION ================ 26901.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26901.7 LDB: Largest compute 128 load 0.043378 is 14.4% of average load 0.301600 LDB: Average compute 0.010262 is 3.4% of average load 0.301600 LDB: TIME 26901.7 LOAD: AVG 0.3016 MAX 0.327999 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26901.7 LOAD: AVG 0.3016 MAX 0.327999 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26901.7 LOAD: AVG 0.3016 MAX 0.317986 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26901.7 LDB: =============== DONE WITH MIGRATION ================ 26901.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45638500 289.497 41.7059 275.774 41.7059 685.024 2.72148 275.774 2.72148 -95.6687 GPRESSURE: 45638500 53.4857 48.367 359.552 -76.2268 727.646 32.8435 71.9307 238.405 116.345 PRESSAVG: 45638500 -22.455 1.78728 -34.9141 1.78728 8.77998 -4.80598 -34.9141 -4.80598 5.39501 GPRESSAVG: 45638500 -19.6826 2.22728 -34.3766 -0.147172 7.26635 -3.73101 -29.9586 -3.9204 5.58985 TIMING: 45638500 CPU: 26901.1, 0.00844937/step Wall: 26901.1, 0.00844937/step, 10.2366 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45638500 1889.9278 10469.8687 6863.8680 87.7218 -68139.3152 -433.8267 0.0000 0.0000 21997.1744 -27264.5813 310.9012 -49261.7556 -27091.7150 311.0433 292.9508 299.1590 309708.7276 -2.7600 -2.2755 PRESSURE: 45639000 -100.244 38.7084 95.527 38.7084 -390.924 -110.497 95.527 -110.497 566.114 GPRESSURE: 45639000 -29.6036 -34.6955 115.486 46.8734 -234.853 -14.4244 83.625 -178.158 408.2 PRESSAVG: 45639000 -12.0111 -8.55063 4.87262 -8.55063 12.4088 25.4413 4.87262 25.4413 10.2822 GPRESSAVG: 45639000 -12.4715 -6.70053 4.38129 -8.92982 15.7113 24.9321 6.2998 23.972 9.59189 TIMING: 45639000 CPU: 26905.2, 0.00837669/step Wall: 26905.2, 0.00837669/step, 10.1474 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45639000 1886.1584 10507.8734 6827.4620 90.0536 -68141.9040 -444.9656 0.0000 0.0000 21978.3586 -27296.9637 310.6353 -49275.3222 -27130.4286 311.6163 24.9820 47.9146 309420.4812 3.5600 4.2772 PRESSURE: 45639500 -274.679 91.0085 -29.2148 91.0085 -510.99 -60.7264 -29.2148 -60.7264 459.274 GPRESSURE: 45639500 0.461461 70.5272 68.6406 75.3546 -604.276 56.7237 -46.0532 -231.374 346.587 PRESSAVG: 45639500 -98.6329 -33.2167 -29.0271 -33.2167 54.3688 27.128 -29.0271 27.128 -11.2631 GPRESSAVG: 45639500 -96.1655 -31.6861 -31.0475 -33.5859 54.8487 29.3008 -29.0167 27.5012 -11.2084 TIMING: 45639500 CPU: 26909.4, 0.00839243/step Wall: 26909.4, 0.00839243/step, 10.1653 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45639500 1885.6098 10390.7913 6845.7714 91.6097 -67898.8802 -657.2225 0.0000 0.0000 21896.5094 -27445.8110 309.4784 -49342.3204 -27276.7406 310.1140 -108.7985 -85.7427 309612.5041 -18.5091 -17.5084 LDB: ============= START OF LOAD BALANCING ============== 26914.8 LDB: ============== END OF LOAD BALANCING =============== 26914.8 LDB: =============== DONE WITH MIGRATION ================ 26914.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26915.1 LDB: Largest compute 87 load 0.043630 is 14.5% of average load 0.300759 LDB: Average compute 0.010274 is 3.4% of average load 0.300759 LDB: TIME 26915.1 LOAD: AVG 0.300759 MAX 0.325519 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26915.1 LOAD: AVG 0.300759 MAX 0.325519 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26915.1 LOAD: AVG 0.300759 MAX 0.317224 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26915.1 LDB: =============== DONE WITH MIGRATION ================ 26915.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45640000 58.7655 108.801 -167.442 108.801 -319.165 -192.563 -167.442 -192.563 -108.765 GPRESSURE: 45640000 97.914 -171.009 -239.514 -121.773 -383.54 -238.807 47.8042 -84.8672 -16.3972 PRESSAVG: 45640000 -58.5549 31.8878 -19.5765 31.8878 19.8146 21.9812 -19.5765 21.9812 -8.1653 GPRESSAVG: 45640000 -60.1556 31.37 -20.7476 32.2741 21.153 20.4324 -19.8488 21.2553 -8.02375 TIMING: 45640000 CPU: 26913.7, 0.00845544/step Wall: 26913.7, 0.00845544/step, 10.2405 hours remaining, 3875.109375 MB of memory 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 1835.6666 10397.9892 6835.0075 81.5222 -67729.8022 -728.8254 0.0000 0.0000 21832.8449 -27475.5973 308.5786 -49308.4422 -27305.5368 309.3392 -123.0550 -100.6743 309731.4767 -15.6352 -15.6754 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 210.327 3.67429 35.9804 3.67429 53.21 -126.259 35.9804 -126.259 -15.0309 GPRESSURE: 45640500 445.976 -117.548 55.5872 174.619 -49.6716 81.9588 116.353 -176.342 -164.466 PRESSAVG: 45640500 18.0753 31.0395 46.8426 31.0395 21.6362 -35.7474 46.8426 -35.7474 8.24106 GPRESSAVG: 45640500 17.5484 33.1531 47.5712 28.7281 21.4386 -34.7666 47.2196 -36.6486 8.13915 TIMING: 45640500 CPU: 26917.9, 0.00841801/step Wall: 26917.9, 0.00841801/step, 10.194 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45640500 1898.5835 10415.4727 6857.7318 77.7888 -67885.8348 -529.8774 0.0000 0.0000 21903.0060 -27263.1295 309.5703 -49166.1355 -27098.5133 310.8622 82.8355 77.2792 310251.4077 15.9842 15.7087 PRESSURE: 45641000 -175.915 247.165 140.528 247.165 662.546 208.671 140.528 208.671 84.2988 GPRESSURE: 45641000 -200.46 99.4736 243.112 182.348 629.323 290.356 -115.722 229.112 139.122 PRESSAVG: 45641000 -21.1856 5.91422 -0.54484 5.91422 -11.894 10.8628 -0.54484 10.8628 -6.73046 GPRESSAVG: 45641000 -20.8593 5.54912 -0.981932 5.79922 -9.78583 10.8899 -3.32629 10.144 -7.36818 TIMING: 45641000 CPU: 26922.1, 0.00840042/step Wall: 26922.1, 0.00840042/step, 10.1715 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45641000 1881.3453 10375.3312 6796.1285 71.4299 -67935.3058 -636.5391 0.0000 0.0000 21929.2535 -27518.3566 309.9412 -49447.6101 -27341.1770 310.0433 190.3100 189.3279 308985.4805 -13.2700 -12.6711 PRESSURE: 45641500 -13.4175 -47.4413 214.932 -47.4413 -416.032 178.904 214.932 178.904 -292.512 GPRESSURE: 45641500 -107.931 -68.6149 170.043 -188.641 -204.602 55.2093 197.863 422.536 -358.21 PRESSAVG: 45641500 -16.0065 -36.2616 48.8673 -36.2616 94.9961 36.3576 48.8673 36.3576 6.27053 GPRESSAVG: 45641500 -17.6962 -34.5884 48.957 -36.4301 94.9295 35.4768 48.814 35.2914 7.80858 TIMING: 45641500 CPU: 26926.3, 0.00841342/step Wall: 26926.3, 0.00841342/step, 10.1861 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45641500 1847.2411 10376.4613 6780.3645 75.8444 -67890.5319 -763.5586 0.0000 0.0000 21947.0552 -27627.1240 310.1928 -49574.1792 -27451.7127 309.6536 -240.6539 -223.5808 310818.0579 28.4200 28.3473 LDB: ============= START OF LOAD BALANCING ============== 26928.3 LDB: ============== END OF LOAD BALANCING =============== 26928.3 LDB: =============== DONE WITH MIGRATION ================ 26928.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26928.6 LDB: Largest compute 89 load 0.043917 is 14.6% of average load 0.301185 LDB: Average compute 0.010250 is 3.4% of average load 0.301185 LDB: TIME 26928.6 LOAD: AVG 0.301185 MAX 0.326718 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26928.6 LOAD: AVG 0.301185 MAX 0.326718 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26928.6 LOAD: AVG 0.301185 MAX 0.317002 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26928.6 LDB: =============== DONE WITH MIGRATION ================ 26928.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45642000 -518.831 -181.236 -72.0311 -181.236 -37.7579 84.2248 -72.0311 84.2248 -224.235 GPRESSURE: 45642000 -489.51 -119.707 -172.739 -203.002 -64.2377 176.214 -105.871 62.9967 -146.902 PRESSAVG: 45642000 -107.977 -24.2332 52.0808 -24.2332 75.4242 61.5596 52.0808 61.5596 -40.0026 GPRESSAVG: 45642000 -106.162 -24.7011 50.6257 -23.4305 74.207 63.4214 53.887 61.2812 -38.276 TIMING: 45642000 CPU: 26930.5, 0.00843166/step Wall: 26930.5, 0.00843166/step, 10.207 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45642000 1897.1641 10346.7872 6817.5052 81.8099 -68025.2238 -570.7370 0.0000 0.0000 21612.4779 -27840.2166 305.4640 -49452.6944 -27664.9191 308.3180 -260.2748 -233.5500 311190.9949 -24.1851 -23.4104 PRESSURE: 45642500 -1157.59 149.236 173.887 149.236 -317.78 173.423 173.887 173.423 70.242 GPRESSURE: 45642500 -1009.31 50.7324 355.261 -16.6347 -325.996 97.3984 -109.489 288.791 32.8307 PRESSAVG: 45642500 19.5715 -32.3069 -11.9801 -32.3069 14.937 -21.2584 -11.9801 -21.2584 -15.5583 GPRESSAVG: 45642500 19.9996 -30.9556 -8.61271 -34.2443 13.8384 -22.6795 -11.1027 -21.0557 -16.1324 TIMING: 45642500 CPU: 26934.7, 0.00841879/step Wall: 26934.7, 0.0084188/step, 10.1903 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45642500 1876.5616 10421.3739 6767.2595 77.0793 -67827.2478 -695.8078 0.0000 0.0000 21983.6785 -27397.1028 310.7105 -49380.7813 -27233.6899 309.2580 -468.3772 -434.1591 310148.5427 6.3167 5.9019 PRESSURE: 45643000 227.9 -212.962 -104.708 -212.962 -341.576 -113.409 -104.708 -113.409 -437.807 GPRESSURE: 45643000 292.342 -270.652 -67.2046 -183.568 -250.755 43.1259 70.4322 -54.4267 -506.708 PRESSAVG: 45643000 30.2424 12.3967 21.1298 12.3967 -20.413 -10.2361 21.1298 -10.2361 -11.5036 GPRESSAVG: 45643000 29.2697 11.3333 20.0809 10.9262 -20.3161 -9.14474 21.1058 -13.0178 -10.8137 TIMING: 45643000 CPU: 26938.9, 0.00841832/step Wall: 26938.9, 0.00841832/step, 10.1885 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45643000 1916.5806 10288.2964 6754.1073 74.0507 -67880.5474 -724.1604 0.0000 0.0000 21834.5850 -27737.0879 308.6032 -49571.6730 -27568.2276 309.9173 -183.8276 -155.0403 308982.8364 -0.5581 -0.6201 LDB: ============= START OF LOAD BALANCING ============== 26941.7 LDB: ============== END OF LOAD BALANCING =============== 26941.7 LDB: =============== DONE WITH MIGRATION ================ 26941.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26942.1 LDB: Largest compute 2970 load 0.044929 is 14.9% of average load 0.301041 LDB: Average compute 0.010275 is 3.4% of average load 0.301041 LDB: TIME 26942.1 LOAD: AVG 0.301041 MAX 0.328591 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26942.1 LOAD: AVG 0.301041 MAX 0.328591 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26942.1 LOAD: AVG 0.301041 MAX 0.317198 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26942.1 LDB: =============== DONE WITH MIGRATION ================ 26942.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45643500 278.774 -295.338 24.709 -295.338 258.842 223.98 24.709 223.98 20.4735 GPRESSURE: 45643500 327.496 -268.995 64.3716 -297.685 269.688 184.433 25.1124 309.575 36.3669 PRESSAVG: 45643500 35.0492 -9.03118 -15.755 -9.03118 14.5762 36.7618 -15.755 36.7618 19.049 GPRESSAVG: 45643500 35.4466 -10.7631 -15.4879 -8.64216 16.5923 36.5427 -15.0847 39.4367 18.3087 TIMING: 45643500 CPU: 26943.1, 0.00846435/step Wall: 26943.1, 0.00846435/step, 10.243 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45643500 1839.1739 10305.1202 6770.1661 73.5734 -67698.9051 -823.4515 0.0000 0.0000 21887.1555 -27647.1674 309.3462 -49534.3230 -27478.2841 308.8814 186.0298 211.1835 309651.3098 22.8915 23.4492 PRESSURE: 45644000 -764.631 -14.8266 -84.6524 -14.8266 -231.47 -71.2392 -84.6524 -71.2392 -269.704 GPRESSURE: 45644000 -614.733 -120.429 -22.3532 124.968 -281.025 -46.5458 -99.0346 -121.357 -383.869 PRESSAVG: 45644000 46.0086 22.5252 -29.7087 22.5252 -41.7366 53.3959 -29.7087 53.3959 -4.03746 GPRESSAVG: 45644000 43.5187 24.0008 -30.8418 23.0092 -40.6137 53.2049 -27.7952 54.7435 -3.62702 TIMING: 45644000 CPU: 26947.3, 0.00837227/step Wall: 26947.3, 0.00837227/step, 10.1304 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45644000 1937.7278 10266.4835 6770.7241 75.6383 -67600.5745 -674.2976 0.0000 0.0000 21720.5024 -27503.7960 306.9908 -49224.2984 -27337.1927 309.0560 -421.9352 -426.5424 311803.7100 0.0782 -0.2407 PRESSURE: 45644500 -4.82949 310.102 -84.5106 310.102 298.913 -230.987 -84.5106 -230.987 -58.095 GPRESSURE: 45644500 88.0525 177.148 120.537 401.667 270.257 -208.301 -74.8867 -59.0093 -5.79673 PRESSAVG: 45644500 -19.6034 23.4026 -22.9665 23.4026 -38.7049 52.1541 -22.9665 52.1541 7.23008 GPRESSAVG: 45644500 -21.7495 21.3278 -21.9193 23.5972 -39.6111 50.8929 -26.124 51.4873 7.51715 TIMING: 45644500 CPU: 26951.5, 0.00841167/step Wall: 26951.5, 0.00841167/step, 10.177 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45644500 1846.8555 10306.4278 6793.1735 73.6543 -67766.3570 -723.4080 0.0000 0.0000 21983.3731 -27486.2808 310.7061 -49469.6539 -27307.5941 308.1555 78.6627 117.5043 311030.6809 -17.0260 -17.9478 LDB: ============= START OF LOAD BALANCING ============== 26955.2 LDB: ============== END OF LOAD BALANCING =============== 26955.2 LDB: =============== DONE WITH MIGRATION ================ 26955.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26955.5 LDB: Largest compute 1282 load 0.040459 is 13.5% of average load 0.300064 LDB: Average compute 0.010219 is 3.4% of average load 0.300064 LDB: TIME 26955.5 LOAD: AVG 0.300064 MAX 0.327794 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26955.5 LOAD: AVG 0.300064 MAX 0.327794 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26955.5 LOAD: AVG 0.300064 MAX 0.316426 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26955.5 LDB: =============== DONE WITH MIGRATION ================ 26955.5 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 45645000 267.314 -307.956 -77.075 -307.956 193.543 390.068 -77.075 390.068 172.975 GPRESSURE: 45645000 195.39 -255.981 -97.0069 -345.726 285.088 420.151 -68.9077 161.954 186.407 PRESSAVG: 45645000 -11.7874 62.2294 -19.7796 62.2294 -56.6857 28.4585 -19.7796 28.4585 38.6237 GPRESSAVG: 45645000 -12.3635 63.4453 -21.5494 60.9152 -57.0879 27.7226 -20.2695 27.152 37.1315 TIMING: 45645000 CPU: 26955.7, 0.00840847/step Wall: 26955.7, 0.00840847/step, 10.1719 hours remaining, 3875.109375 MB of memory 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 1841.8690 10354.8846 6819.7627 76.8506 -67871.0565 -445.7604 0.0000 0.0000 21967.5720 -27255.8780 310.4828 -49223.4499 -27087.5755 309.9519 211.2771 222.2951 310658.2579 -9.9498 -10.7733 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45645000 PRESSURE: 45645500 272.532 148.363 171.89 148.363 218.474 404.281 171.89 404.281 362.936 GPRESSURE: 45645500 442.611 -130.349 331.963 -15.9159 112.267 418.217 140.355 325.006 398.922 PRESSAVG: 45645500 -8.66193 -9.75548 -13.4085 -9.75548 -19.0781 62.1132 -13.4085 62.1132 -5.15964 GPRESSAVG: 45645500 -9.12846 -11.2598 -12.4217 -10.3552 -19.4572 64.9352 -13.8202 62.1797 -4.30239 TIMING: 45645500 CPU: 26959.9, 0.00838749/step Wall: 26959.9, 0.00838749/step, 10.1454 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45645500 1851.8687 10381.2043 6805.3405 81.5535 -67812.9125 -515.8812 0.0000 0.0000 21913.6259 -27295.2007 309.7203 -49208.8267 -27122.7230 310.5339 284.6474 317.9336 310138.6487 -10.9666 -10.9627 PRESSURE: 45646000 -922.42 564.193 -33.7833 564.193 -282.006 -4.01643 -33.7833 -4.01643 -453.108 GPRESSURE: 45646000 -875.859 403.142 -101.896 565.527 -106.725 -40.8377 36.5848 123.695 -588.957 PRESSAVG: 45646000 66.3066 13.2208 -8.28314 13.2208 -44.8673 89.8556 -8.28314 89.8556 -11.2241 GPRESSAVG: 45646000 65.928 11.8129 -8.31608 12.6409 -43.0613 88.3772 -7.41801 88.3315 -12.0791 TIMING: 45646000 CPU: 26964.1, 0.00842366/step Wall: 26964.1, 0.00842366/step, 10.1879 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45646000 1858.0112 10422.7294 6799.3667 81.3026 -67650.9548 -671.3927 0.0000 0.0000 22082.4172 -27078.5204 312.1060 -49160.9376 -26891.7144 312.3455 -552.5114 -523.8469 311370.7639 3.4051 3.5959 LDB: ============= START OF LOAD BALANCING ============== 26968.7 LDB: ============== END OF LOAD BALANCING =============== 26968.7 LDB: =============== DONE WITH MIGRATION ================ 26968.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26969 LDB: Largest compute 1114 load 0.042643 is 14.2% of average load 0.300038 LDB: Average compute 0.010251 is 3.4% of average load 0.300038 LDB: TIME 26969 LOAD: AVG 0.300038 MAX 0.32412 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26969 LOAD: AVG 0.300038 MAX 0.32412 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26969 LOAD: AVG 0.300038 MAX 0.316461 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26969 LDB: =============== DONE WITH MIGRATION ================ 26969 Info: useSync: 1 useProxySync: 0 PRESSURE: 45646500 -637.279 294.039 -127.821 294.039 -759.092 454.106 -127.821 454.106 -253.619 GPRESSURE: 45646500 -534.49 308.232 43.325 424.37 -697.514 476.326 11.5372 527.684 -312.945 PRESSAVG: 45646500 1.12882 49.9021 47.5748 49.9021 1.57379 56.2693 47.5748 56.2693 44.8799 GPRESSAVG: 45646500 1.91626 51.7707 48.2342 50.6441 -1.48123 55.7582 47.047 57.5848 45.4684 TIMING: 45646500 CPU: 26968.4, 0.00846464/step Wall: 26968.4, 0.00846464/step, 10.2363 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45646500 1848.3719 10403.0286 6878.3079 91.1893 -67559.4646 -747.3732 0.0000 0.0000 22071.1930 -27014.7471 311.9474 -49085.9401 -26838.2262 311.7200 -549.9966 -514.9828 311125.7850 15.8608 15.3011 PRESSURE: 45647000 -390.258 80.9249 205.302 80.9249 -68.4461 426.874 205.302 426.874 -219.509 GPRESSURE: 45647000 -370.25 91.5426 160.142 64.4328 -147.53 188.004 321.508 427.138 -68.2842 PRESSAVG: 45647000 107.104 -3.14657 16.8754 -3.14657 -64.2369 52.7758 16.8754 52.7758 8.93985 GPRESSAVG: 45647000 106.418 -3.81858 15.6189 -2.53993 -62.4531 50.8713 18.3345 51.7634 9.49192 TIMING: 45647000 CPU: 26972.6, 0.00841729/step Wall: 26972.6, 0.00841729/step, 10.1779 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45647000 1871.4684 10372.2421 6833.4709 95.2780 -67619.4545 -794.9553 0.0000 0.0000 22147.7156 -27094.2348 313.0289 -49241.9504 -26922.6773 311.8394 -226.0709 -195.3547 310264.9495 17.2691 17.8190 PRESSURE: 45647500 256.11 -329.307 -430.934 -329.307 310.021 99.6857 -430.934 99.6857 -212.851 GPRESSURE: 45647500 93.2416 -90.9865 -381.503 -244.825 439.534 198.091 -431.696 104.307 -117.241 PRESSAVG: 45647500 -33.224 -9.5922 -32.0943 -9.5922 -47.1381 16.001 -32.0943 16.001 22.9274 GPRESSAVG: 45647500 -35.0919 -8.17974 -32.2979 -7.60026 -47.0141 16.2469 -36.6768 15.8397 24.0563 TIMING: 45647500 CPU: 26976.8, 0.00842413/step Wall: 26976.8, 0.00842413/step, 10.185 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45647500 1872.8805 10252.9840 6893.9988 74.4673 -67701.4485 -544.0211 0.0000 0.0000 22080.8289 -27070.3101 312.0835 -49151.1390 -26903.7919 311.7588 117.7600 138.5115 311109.1128 -19.1449 -19.3499 LDB: ============= START OF LOAD BALANCING ============== 26982.1 LDB: ============== END OF LOAD BALANCING =============== 26982.1 LDB: =============== DONE WITH MIGRATION ================ 26982.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26982.5 LDB: Largest compute 3196 load 0.041336 is 13.8% of average load 0.300315 LDB: Average compute 0.010209 is 3.4% of average load 0.300315 LDB: TIME 26982.5 LOAD: AVG 0.300315 MAX 0.32651 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26982.5 LOAD: AVG 0.300315 MAX 0.32651 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26982.5 LOAD: AVG 0.300315 MAX 0.316792 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26982.5 LDB: =============== DONE WITH MIGRATION ================ 26982.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45648000 -80.6537 -245.893 11.9669 -245.893 -263.422 33.3931 11.9669 33.3931 -446.705 GPRESSURE: 45648000 -127.148 27.1483 171.437 -393.689 -86.8852 -23.9842 65.8694 175.958 -511.208 PRESSAVG: 45648000 28.036 7.06997 0.475533 7.06997 -73.1499 -5.2534 0.475533 -5.2534 -7.60042 GPRESSAVG: 45648000 30.7825 4.93545 0.668844 6.103 -73.9743 -3.96691 0.305224 -5.12823 -6.97391 TIMING: 45648000 CPU: 26981, 0.00844231/step Wall: 26981, 0.00844231/step, 10.2058 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45648000 1893.5876 10342.8466 6832.5078 80.4801 -67413.7252 -807.0977 0.0000 0.0000 22039.0171 -27032.3837 311.4926 -49071.4008 -26856.7749 311.2510 -263.5935 -241.7469 312259.6885 -17.5714 -16.7219 PRESSURE: 45648500 26.7317 -139.577 168.495 -139.577 -112.854 -100.482 168.495 -100.482 316.504 GPRESSURE: 45648500 -75.9584 -109.049 137.531 -208.769 157.044 -59.3384 130.406 -65.444 194.61 PRESSAVG: 45648500 -28.0608 -10.8767 -58.1974 -10.8767 -0.84396 -36.4152 -58.1974 -36.4152 -3.93826 GPRESSAVG: 45648500 -27.5903 -10.6793 -57.6235 -15.8243 -1.52739 -37.4982 -59.0991 -37.935 -1.96237 TIMING: 45648500 CPU: 26985.2, 0.00842121/step Wall: 26985.2, 0.00842121/step, 10.1791 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45648500 1883.0952 10250.5844 6847.5901 81.8897 -67537.2358 -653.0740 0.0000 0.0000 22292.2749 -26834.8757 315.0721 -49127.1505 -26666.4081 311.5981 76.7940 91.8987 311737.7963 -10.9477 -10.3600 PRESSURE: 45649000 271.838 -240.878 10.5182 -240.878 364.146 -16.6597 10.5182 -16.6597 125.03 GPRESSURE: 45649000 269.239 -90.3784 22.9843 -110.801 397.428 -93.6974 -79.209 -79.1075 132.957 PRESSAVG: 45649000 79.4401 -26.2058 46.3941 -26.2058 -48.377 65.4303 46.3941 65.4303 -0.571469 GPRESSAVG: 45649000 79.34 -26.611 46.1809 -25.5661 -49.7881 64.293 47.1486 65.4557 -0.169958 TIMING: 45649000 CPU: 26989.4, 0.00840602/step Wall: 26989.4, 0.00840602/step, 10.1596 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45649000 1913.6337 10480.1478 6865.9292 75.9901 -68108.5563 -367.1869 0.0000 0.0000 21922.5396 -27217.5029 309.8463 -49140.0425 -27050.2457 312.4102 253.6711 266.5412 309997.0524 10.1639 9.7940 PRESSURE: 45649500 -411.944 159.831 178.989 159.831 123.482 136.349 178.989 136.349 -134.431 GPRESSURE: 45649500 -398.294 278.877 249.376 102.517 -78.4962 145.017 -30.7939 145.27 52.485 PRESSAVG: 45649500 74.2614 -65.6548 53.3589 -65.6548 -10.2047 -19.6086 53.3589 -19.6086 4.88543 GPRESSAVG: 45649500 75.7456 -61.5535 54.417 -67.4288 -9.30115 -17.9429 51.4043 -19.9534 2.62989 TIMING: 45649500 CPU: 26993.6, 0.00838379/step Wall: 26993.6, 0.00838379/step, 10.1316 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45649500 1872.2407 10202.1998 6816.9163 83.9880 -67811.4518 -607.7743 0.0000 0.0000 21902.8214 -27541.0599 309.5676 -49443.8813 -27373.9923 309.9435 -140.9642 -141.4351 310255.5647 22.9807 23.0248 LDB: ============= START OF LOAD BALANCING ============== 26995.6 LDB: ============== END OF LOAD BALANCING =============== 26995.6 LDB: =============== DONE WITH MIGRATION ================ 26995.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26995.9 LDB: Largest compute 2970 load 0.042685 is 14.2% of average load 0.300695 LDB: Average compute 0.010258 is 3.4% of average load 0.300695 LDB: TIME 26995.9 LOAD: AVG 0.300695 MAX 0.321758 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 26995.9 LOAD: AVG 0.300695 MAX 0.321758 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 26995.9 LOAD: AVG 0.300695 MAX 0.316922 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 26995.9 LDB: =============== DONE WITH MIGRATION ================ 26995.9 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 45650000 -251.032 14.283 -144.091 14.283 324.796 145.799 -144.091 145.799 -155.148 GPRESSURE: 45650000 -64.1811 -57.0078 -174.076 -114.707 137.93 140.117 -180.449 -14.3683 -171.047 PRESSAVG: 45650000 -72.5624 -10.4734 -50.4997 -10.4734 36.294 37.7055 -50.4997 37.7055 -1.46527 GPRESSAVG: 45650000 -71.4276 -10.33 -49.3071 -11.6874 34.82 39.4028 -50.6626 37.1156 -0.219916 TIMING: 45650000 CPU: 26997.9, 0.00849531/step Wall: 26997.9, 0.00849531/step, 10.2652 hours remaining, 3875.109375 MB of memory 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 1825.9662 10275.9990 6820.1425 82.6271 -67887.5562 -557.2084 0.0000 0.0000 21840.6214 -27599.4085 308.6885 -49440.0299 -27430.6355 309.1695 -27.1283 -32.4329 310886.5970 -12.5779 -12.2758 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45650000 PRESSURE: 45650500 -234.358 -92.086 67.0165 -92.086 -509.397 3.97485 67.0165 3.97485 533.17 GPRESSURE: 45650500 -172.601 -139.639 75.6296 -125.92 -400.595 0.55427 -137.36 -52.416 460.328 PRESSAVG: 45650500 0.0811748 -16.228 37.3014 -16.228 68.1993 -20.4639 37.3014 -20.4639 13.4698 GPRESSAVG: 45650500 -0.383123 -14.8104 38.0147 -15.5777 67.7371 -23.5248 37.2384 -19.7229 13.7425 TIMING: 45650500 CPU: 27002.1, 0.00841462/step Wall: 27002.1, 0.00841462/step, 10.1665 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45650500 1842.9299 10234.3239 6816.4803 87.7863 -67866.1004 -558.1917 0.0000 0.0000 21975.0325 -27467.7391 310.5883 -49442.7717 -27297.0078 309.4286 -70.1950 -37.6225 311821.2217 27.2501 27.0321 PRESSURE: 45651000 150.598 -69.2498 118.286 -69.2498 150.234 187.635 118.286 187.635 354.021 GPRESSURE: 45651000 304.336 -88.1278 393.544 -64.7535 179.888 57.6604 -55.1996 -25.5523 271.077 PRESSAVG: 45651000 5.48305 1.71284 -0.314198 1.71284 -1.36644 55.7226 -0.314198 55.7226 -18.6352 GPRESSAVG: 45651000 7.33191 2.37117 -1.79021 1.72453 -1.98265 57.5209 -0.602572 56.8384 -15.8077 TIMING: 45651000 CPU: 27006.3, 0.00839891/step Wall: 27006.3, 0.00839891/step, 10.1464 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45651000 1920.8502 10351.0926 6778.0997 83.3567 -68085.1263 -490.2064 0.0000 0.0000 22135.3221 -27306.6115 312.8537 -49441.9336 -27134.8274 310.0376 218.2843 251.7668 311729.3647 -4.8395 -3.4862 LDB: ============= START OF LOAD BALANCING ============== 27009.1 LDB: ============== END OF LOAD BALANCING =============== 27009.1 LDB: =============== DONE WITH MIGRATION ================ 27009.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27009.4 LDB: Largest compute 3196 load 0.040298 is 13.4% of average load 0.300564 LDB: Average compute 0.010223 is 3.4% of average load 0.300564 LDB: TIME 27009.4 LOAD: AVG 0.300564 MAX 0.320319 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27009.4 LOAD: AVG 0.300564 MAX 0.320319 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27009.4 LOAD: AVG 0.300564 MAX 0.31703 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27009.4 LDB: =============== DONE WITH MIGRATION ================ 27009.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45651500 202.577 -125.968 38.1497 -125.968 417.685 457.433 38.1497 457.433 340.327 GPRESSURE: 45651500 317.643 -257.682 -136.352 -110.745 520.564 614.494 83.0606 124.009 182.901 PRESSAVG: 45651500 24.6321 -3.8076 6.28644 -3.8076 -60.0728 -20.8533 6.28644 -20.8533 33.9565 GPRESSAVG: 45651500 24.3294 -2.82105 5.85431 -5.44295 -59.6223 -21.4035 7.91227 -20.9374 34.513 TIMING: 45651500 CPU: 27010.5, 0.00839208/step Wall: 27010.5, 0.00839208/step, 10.1369 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45651500 1933.3847 10352.5677 6808.1541 85.6703 -68205.1355 -370.1549 0.0000 0.0000 22065.9456 -27329.5681 311.8732 -49395.5136 -27156.9488 310.9084 320.1963 340.3694 311151.2768 -0.4947 -0.2600 PRESSURE: 45652000 -5.87231 130.766 239.27 130.766 -567.162 -182.252 239.27 -182.252 -289.027 GPRESSURE: 45652000 13.8927 74.8765 66.612 160.193 -471.922 -108.052 313.498 -0.102579 -315.438 PRESSAVG: 45652000 -22.4445 -35.96 -7.65589 -35.96 14.4435 -21.8776 -7.65589 -21.8776 49.6454 GPRESSAVG: 45652000 -22.019 -34.6349 -6.50592 -35.6925 13.3295 -21.3338 -9.36178 -20.1232 48.2746 TIMING: 45652000 CPU: 27014.7, 0.00840389/step Wall: 27014.7, 0.00840389/step, 10.15 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45652000 1892.5505 10506.1230 6886.2025 96.9454 -67928.9965 -808.8614 0.0000 0.0000 21762.2460 -27593.7906 307.5808 -49356.0366 -27426.8982 310.3318 -287.3537 -257.8227 310889.5965 13.8815 13.1950 PRESSURE: 45652500 347.804 133.504 -183.683 133.504 684.553 49.3604 -183.683 49.3604 -38.4348 GPRESSURE: 45652500 253.064 -29.7944 -314.522 56.8384 727.239 132.014 -103.595 -0.432088 93.0236 PRESSAVG: 45652500 16.1627 21.6309 -111.273 21.6309 -58.672 -26.2357 -111.273 -26.2357 -12.5647 GPRESSAVG: 45652500 16.4494 21.2526 -112.565 19.5526 -59.8678 -27.1444 -109.048 -26.0337 -13.3726 TIMING: 45652500 CPU: 27018.9, 0.00846961/step Wall: 27018.9, 0.00846961/step, 10.2282 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45652500 1898.7004 10325.4080 6841.2050 91.0006 -68193.7470 -416.9464 0.0000 0.0000 21951.6879 -27502.6915 310.2583 -49454.3794 -27322.8560 309.3069 331.3072 357.7756 310703.4888 -18.3580 -18.9303 LDB: ============= START OF LOAD BALANCING ============== 27022.6 LDB: ============== END OF LOAD BALANCING =============== 27022.6 LDB: =============== DONE WITH MIGRATION ================ 27022.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27022.9 LDB: Largest compute 1282 load 0.043385 is 14.4% of average load 0.302047 LDB: Average compute 0.010258 is 3.4% of average load 0.302047 LDB: TIME 27022.9 LOAD: AVG 0.302047 MAX 0.328101 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27022.9 LOAD: AVG 0.302047 MAX 0.328101 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27022.9 LOAD: AVG 0.302047 MAX 0.318654 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27022.9 LDB: =============== DONE WITH MIGRATION ================ 27022.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45653000 -893.978 264.024 179.121 264.024 -626.59 -230.98 179.121 -230.98 -512.307 GPRESSURE: 45653000 -936.061 58.7959 229.118 180.195 -558.691 -360.431 63.2074 -1.15631 -523.565 PRESSAVG: 45653000 32.8667 -78.4182 11.2892 -78.4182 27.0851 -45.2731 11.2892 -45.2731 3.27554 GPRESSAVG: 45653000 32.0585 -76.6141 10.9247 -77.461 26.5052 -45.5198 10.2539 -46.6165 2.57532 TIMING: 45653000 CPU: 27023.2, 0.00848529/step Wall: 27023.2, 0.00848529/step, 10.246 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45653000 1894.9767 10443.3442 6837.2800 94.1801 -67717.9952 -833.3195 0.0000 0.0000 21836.6299 -27444.9037 308.6321 -49281.5336 -27284.3384 309.5028 -677.6252 -672.7726 311247.5633 21.0758 20.3797 PRESSURE: 45653500 -159.952 -79.1063 144.707 -79.1063 -348.121 124.003 144.707 124.003 364.075 GPRESSURE: 45653500 51.5129 -3.6755 165.118 29.6778 -522.59 -189.17 24.3177 119.542 383.485 PRESSAVG: 45653500 -15.9924 -90.2034 29.5599 -90.2034 41.8523 59.1182 29.5599 59.1182 -23.9529 GPRESSAVG: 45653500 -17.1537 -89.3841 30.8856 -89.6286 39.4488 58.1318 27.8362 59.1192 -22.1297 TIMING: 45653500 CPU: 27027.4, 0.00846654/step Wall: 27027.4, 0.00846654/step, 10.2222 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45653500 1878.0890 10393.4552 6766.6526 87.3607 -67418.3255 -879.4745 0.0000 0.0000 21841.4543 -27330.7882 308.7003 -49172.2425 -27168.9217 310.1329 -47.9991 -29.1973 309595.5597 0.6357 0.0552 PRESSURE: 45654000 -509.557 2.99009 150.01 2.99009 -410.844 228.069 150.01 228.069 367.581 GPRESSURE: 45654000 -377.327 -222.513 102.423 10.282 -425.244 132.303 234.19 95.4825 323.367 PRESSAVG: 45654000 55.9543 -47.7354 28.632 -47.7354 -53.5622 -50.7506 28.632 -50.7506 21.8475 GPRESSAVG: 45654000 58.7388 -50.5639 26.3416 -44.6095 -54.4555 -49.3547 30.1358 -50.6285 21.8528 TIMING: 45654000 CPU: 27031.6, 0.00847449/step Wall: 27031.6, 0.00847449/step, 10.2306 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45654000 1919.4770 10363.4292 6862.7064 74.9678 -67716.4984 -662.4392 0.0000 0.0000 21796.7953 -27361.5620 308.0691 -49158.3573 -27199.5826 310.8416 -184.2735 -159.7345 311189.9091 8.0799 8.7120 LDB: ============= START OF LOAD BALANCING ============== 27036.2 LDB: ============== END OF LOAD BALANCING =============== 27036.2 LDB: =============== DONE WITH MIGRATION ================ 27036.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27036.5 LDB: Largest compute 87 load 0.042725 is 14.2% of average load 0.300340 LDB: Average compute 0.010232 is 3.4% of average load 0.300340 LDB: TIME 27036.5 LOAD: AVG 0.30034 MAX 0.323333 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27036.5 LOAD: AVG 0.30034 MAX 0.323333 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27036.5 LOAD: AVG 0.30034 MAX 0.316631 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27036.5 LDB: =============== DONE WITH MIGRATION ================ 27036.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45654500 -340.411 167.368 -131.528 167.368 103.558 30.9053 -131.528 30.9053 -453.547 GPRESSURE: 45654500 -261.749 261.216 -185.144 173.685 -63.0264 -41.411 -216.208 101.85 -237.421 PRESSAVG: 45654500 4.88119 3.74691 -38.8545 3.74691 -8.11852 23.7185 -38.8545 23.7185 -0.421214 GPRESSAVG: 45654500 2.70121 2.62926 -36.3045 2.20605 -7.23137 23.2596 -39.2765 24.3907 -1.89324 TIMING: 45654500 CPU: 27035.9, 0.0084962/step Wall: 27035.9, 0.0084962/step, 10.2556 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45654500 1883.1205 10372.8191 6826.1884 89.1508 -67823.0284 -660.9524 0.0000 0.0000 21864.2072 -27448.4949 309.0219 -49312.7021 -27282.4316 309.6597 -230.1334 -187.3990 311646.3394 -1.2195 -2.1411 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 122.655 127.366 9.38209 127.366 -85.9763 -178.174 9.38209 -178.174 121.022 GPRESSURE: 45655000 230.149 301.487 42.7462 49.5948 -132.472 -380.298 -80.1514 -137.281 138.261 PRESSAVG: 45655000 7.64403 37.653 33.6524 37.653 1.91171 20.8564 33.6524 20.8564 3.97236 GPRESSAVG: 45655000 6.87399 38.5343 34.3557 38.2038 0.593194 20.8689 32.8771 21.764 2.49606 TIMING: 45655000 CPU: 27040.1, 0.00851543/step Wall: 27040.1, 0.00851543/step, 10.2776 hours remaining, 3875.109375 MB of memory 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 1866.2508 10248.6054 6811.8601 87.1929 -67823.7679 -643.2334 0.0000 0.0000 22230.9412 -27222.1509 314.2052 -49453.0921 -27044.0413 309.9930 52.5671 78.6460 311455.7961 4.5094 3.3211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45655000 PRESSURE: 45655500 0.772872 -137.437 -337.949 -137.437 941.299 -67.1305 -337.949 -67.1305 744.884 GPRESSURE: 45655500 312.424 -168.607 -169.188 -114.772 683.011 10.6551 -184.427 98.5792 679.933 PRESSAVG: 45655500 -21.0025 -37.9412 -40.9287 -37.9412 15.6968 16.8257 -40.9287 16.8257 0.522906 GPRESSAVG: 45655500 -20.7002 -40.9806 -43.3026 -38.0197 16.2135 19.351 -41.1493 18.6535 1.84068 TIMING: 45655500 CPU: 27044.3, 0.00842086/step Wall: 27044.3, 0.00842086/step, 10.1623 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45655500 1908.7502 10289.7881 6842.8927 79.5998 -67921.2953 -549.4802 0.0000 0.0000 22118.8289 -27230.9158 312.6206 -49349.7448 -27060.0934 310.7564 562.3185 558.4561 311635.9511 -1.5943 -0.8820 LDB: ============= START OF LOAD BALANCING ============== 27049.7 LDB: ============== END OF LOAD BALANCING =============== 27049.7 LDB: =============== DONE WITH MIGRATION ================ 27049.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27050 LDB: Largest compute 3258 load 0.042408 is 14.1% of average load 0.299943 LDB: Average compute 0.010223 is 3.4% of average load 0.299943 LDB: TIME 27050 LOAD: AVG 0.299943 MAX 0.321118 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27050 LOAD: AVG 0.299943 MAX 0.321118 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27050 LOAD: AVG 0.299943 MAX 0.316223 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27050 LDB: =============== DONE WITH MIGRATION ================ 27050 Info: useSync: 1 useProxySync: 0 PRESSURE: 45656000 117.808 101.641 -365.559 101.641 -183.922 8.04512 -365.559 8.04512 -414.595 GPRESSURE: 45656000 -36.7616 37.2071 -396.333 19.9408 -42.7801 121.589 -331.057 -15.7735 -355.068 PRESSAVG: 45656000 -31.4686 -23.6995 -17.1082 -23.6995 10.9145 25.0833 -17.1082 25.0833 -6.75303 GPRESSAVG: 45656000 -30.7654 -22.4491 -15.6173 -24.952 12.3131 24.8081 -19.6129 26.2074 -6.70645 TIMING: 45656000 CPU: 27048.6, 0.00841434/step Wall: 27048.6, 0.00841434/step, 10.1533 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45656000 1904.2135 10411.4911 6834.5255 86.0975 -67944.5999 -587.4957 0.0000 0.0000 21922.6972 -27373.0707 309.8486 -49295.7679 -27208.0485 310.2152 -160.2363 -144.8701 310935.6954 -9.1024 -8.3863 PRESSURE: 45656500 -551.298 175.06 -33.291 175.06 -374.026 59.8988 -33.291 59.8988 -365.674 GPRESSURE: 45656500 -542.096 208.645 -74.6224 117.767 -369.605 -129.512 -163.219 49.5197 -306.611 PRESSAVG: 45656500 26.5701 5.47117 5.50959 5.47117 9.36239 33.0733 5.50959 33.0733 -8.62503 GPRESSAVG: 45656500 24.6603 7.5132 6.81919 5.48809 10.4033 32.9465 3.45621 33.9895 -9.60973 TIMING: 45656500 CPU: 27052.8, 0.0084355/step Wall: 27052.8, 0.0084355/step, 10.1777 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45656500 1896.4547 10315.8945 6850.7081 76.8332 -67587.9931 -872.4924 0.0000 0.0000 21991.1080 -27329.4871 310.8155 -49320.5951 -27163.5627 309.6055 -430.3328 -406.1037 310548.6350 9.1025 8.4846 PRESSURE: 45657000 25.8851 94.4836 -290.558 94.4836 -602.241 22.8998 -290.558 22.8998 -472.895 GPRESSURE: 45657000 -116.214 -158.391 -188.498 66.4424 -386.277 23.7751 -192.584 -68.8523 -434.116 PRESSAVG: 45657000 10.5696 6.32397 8.364 6.32397 -47.5273 27.056 8.364 27.056 -17.8993 GPRESSAVG: 45657000 11.8294 7.03344 7.05978 5.23618 -47.2901 25.1295 8.98924 26.169 -18.3827 TIMING: 45657000 CPU: 27057, 0.00845002/step Wall: 27057, 0.00845002/step, 10.194 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45657000 1832.8540 10302.4605 6844.8038 87.6053 -67874.5746 -642.2162 0.0000 0.0000 21902.2697 -27546.7975 309.5598 -49449.0673 -27380.6471 309.5896 -349.7502 -312.2025 312873.5180 -18.2857 -17.9478 PRESSURE: 45657500 11.1617 212.26 183.065 212.26 355.8 197.733 183.065 197.733 264.289 GPRESSURE: 45657500 140.699 228.675 190.355 143.833 318.414 128.308 70.3559 111.915 191.779 PRESSAVG: 45657500 -54.513 -34.8592 -39.2006 -34.8592 28.6071 -29.2119 -39.2006 -29.2119 -0.936354 GPRESSAVG: 45657500 -52.8953 -33.7212 -38.9634 -33.6549 28.3094 -27.9878 -39.073 -29.3041 -0.138182 TIMING: 45657500 CPU: 27061.2, 0.00838487/step Wall: 27061.2, 0.00838487/step, 10.1142 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45657500 1835.1825 10466.9064 6848.1420 78.2115 -67960.8018 -515.6484 0.0000 0.0000 21722.1755 -27525.8325 307.0144 -49248.0079 -27356.4732 308.6062 210.4167 216.9640 312473.9547 -8.9474 -8.2414 LDB: ============= START OF LOAD BALANCING ============== 27063.2 LDB: ============== END OF LOAD BALANCING =============== 27063.2 LDB: =============== DONE WITH MIGRATION ================ 27063.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27063.5 LDB: Largest compute 2939 load 0.042220 is 14.1% of average load 0.299067 LDB: Average compute 0.010219 is 3.4% of average load 0.299067 LDB: TIME 27063.5 LOAD: AVG 0.299067 MAX 0.319347 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27063.5 LOAD: AVG 0.299067 MAX 0.319347 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27063.5 LOAD: AVG 0.299067 MAX 0.315399 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27063.5 LDB: =============== DONE WITH MIGRATION ================ 27063.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45658000 68.6734 -6.21163 462.62 -6.21163 403.42 334.727 462.62 334.727 -207.217 GPRESSURE: 45658000 11.3276 214.161 395.775 -171.913 355.66 176.371 231.323 342.77 -93.496 PRESSAVG: 45658000 25.0851 -4.09199 29.6293 -4.09199 -12.9509 26.4347 29.6293 26.4347 10.9632 GPRESSAVG: 45658000 24.3318 -5.29909 30.2684 -3.63828 -13.7172 27.2206 29.7722 27.4605 12.4147 TIMING: 45658000 CPU: 27065.4, 0.00847681/step Wall: 27065.4, 0.00847681/step, 10.224 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45658000 1808.8340 10383.5546 6842.8221 81.2009 -67650.1592 -829.0738 0.0000 0.0000 21848.3706 -27514.4508 308.7981 -49362.8213 -27345.4203 308.9090 88.2924 91.1638 310890.0075 7.6991 7.6764 PRESSURE: 45658500 388.098 -221.622 -3.00197 -221.622 70.3637 -49.9203 -3.00197 -49.9203 414.423 GPRESSURE: 45658500 556.06 -309.662 -15.2788 -215.737 147.263 -39.8997 -32.1804 -102.857 247.583 PRESSAVG: 45658500 17.7622 -52.7466 -20.9022 -52.7466 -28.7603 -38.6644 -20.9022 -38.6644 -28.7498 GPRESSAVG: 45658500 18.357 -54.3648 -21.272 -52.8651 -30.1378 -38.4408 -20.0978 -39.6606 -29.5183 TIMING: 45658500 CPU: 27069.7, 0.00847598/step Wall: 27069.7, 0.00847598/step, 10.2218 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45658500 1807.0295 10273.4162 6864.8360 85.7106 -67593.6267 -704.7626 0.0000 0.0000 21859.9681 -27407.4289 308.9620 -49267.3970 -27237.6726 309.8708 290.9614 316.9689 311050.0205 -13.2493 -13.7663 PRESSURE: 45659000 -1.77358 238.206 -171.318 238.206 -573.758 214.123 -171.318 214.123 -19.0664 GPRESSURE: 45659000 -22.365 67.6172 -241.261 187.984 -500.325 243.012 -90.9624 182.916 -28.6575 PRESSAVG: 45659000 38.8417 -73.7589 40.9311 -73.7589 -34.7987 15.4714 40.9311 15.4714 15.7302 GPRESSAVG: 45659000 37.3023 -74.6013 42.6836 -76.7044 -34.4409 14.7542 41.9028 16.8685 16.2435 TIMING: 45659000 CPU: 27073.9, 0.00847949/step Wall: 27073.9, 0.00847949/step, 10.2249 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45659000 1863.5915 10384.2913 6874.2922 75.6326 -67639.0529 -653.4421 0.0000 0.0000 21976.9676 -27117.7198 310.6156 -49094.6875 -26941.6778 309.4485 -198.1992 -183.7825 312165.4722 6.5911 6.3683 LDB: ============= START OF LOAD BALANCING ============== 27076.7 LDB: ============== END OF LOAD BALANCING =============== 27076.7 LDB: =============== DONE WITH MIGRATION ================ 27076.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27077.1 LDB: Largest compute 3237 load 0.042590 is 14.2% of average load 0.299036 LDB: Average compute 0.010210 is 3.4% of average load 0.299036 LDB: TIME 27077.1 LOAD: AVG 0.299036 MAX 0.324879 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27077.1 LOAD: AVG 0.299036 MAX 0.324879 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27077.1 LOAD: AVG 0.299036 MAX 0.315401 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27077.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27077.1 PRESSURE: 45659500 225.385 251.975 -127.96 251.975 204.069 27.2226 -127.96 27.2226 397.51 GPRESSURE: 45659500 307.914 187.537 -136.583 241.527 51.8577 72.8212 85.8542 -38.6735 541.935 PRESSAVG: 45659500 62.6313 -24.7124 11.8541 -24.7124 1.59601 -37.2905 11.8541 -37.2905 -16.7306 GPRESSAVG: 45659500 61.3011 -23.8494 11.3977 -25.0907 -0.507141 -37.5917 9.68401 -36.5088 -16.0469 TIMING: 45659500 CPU: 27078.1, 0.00844023/step Wall: 27078.1, 0.00844023/step, 10.1763 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45659500 1878.3542 10483.5444 6867.0395 99.1594 -67938.3210 -417.1765 0.0000 0.0000 21946.8065 -27080.5933 310.1893 -49027.3999 -26915.2312 311.5097 275.6546 300.5690 311246.2275 15.8322 14.9157 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 106.444 -138.612 320.454 -138.612 135.288 36.3073 320.454 36.3073 -836.893 GPRESSURE: 45660000 -40.8196 -247.486 419.424 -308.465 285.503 -34.3524 406.937 -52.2101 -727.67 PRESSAVG: 45660000 15.2757 -1.55358 24.9812 -1.55358 -12.5298 -13.8335 24.9812 -13.8335 9.48352 GPRESSAVG: 45660000 16.1674 0.274145 25.6803 -1.58325 -12.6048 -12.9716 26.4857 -15.2312 7.30205 TIMING: 45660000 CPU: 27082.3, 0.00844298/step Wall: 27082.3, 0.00844298/step, 10.1785 hours remaining, 3875.109375 MB of memory 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 1872.7730 10293.0156 6830.0197 81.6999 -68071.9233 -429.1551 0.0000 0.0000 22207.7357 -27215.8345 313.8772 -49423.5702 -27044.3013 311.5333 -198.3874 -160.9957 311757.3515 4.0765 3.6216 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45660000 PRESSURE: 45660500 417.483 -108.398 -20.2115 -108.398 -55.1846 82.638 -20.2115 82.638 -593.336 GPRESSURE: 45660500 488.947 -130.263 -3.79831 29.1512 -140.845 74.7056 -76.6747 41.7342 -533.516 PRESSAVG: 45660500 74.6555 24.0735 8.47292 24.0735 -2.32021 -50.2271 8.47292 -50.2271 2.66553 GPRESSAVG: 45660500 73.647 23.9972 7.68546 22.7463 -4.19965 -51.1703 8.38355 -51.0379 1.73752 TIMING: 45660500 CPU: 27086.6, 0.00843676/step Wall: 27086.6, 0.00843675/step, 10.1698 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45660500 1869.9344 10486.8333 6818.8215 89.3442 -67560.9786 -846.4865 0.0000 0.0000 21967.9613 -27174.5705 310.4883 -49142.5317 -27009.2546 310.6746 -77.0126 -61.8043 310520.0873 25.0003 23.7283 LDB: ============= START OF LOAD BALANCING ============== 27090.2 LDB: ============== END OF LOAD BALANCING =============== 27090.2 LDB: =============== DONE WITH MIGRATION ================ 27090.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27090.6 LDB: Largest compute 87 load 0.042392 is 14.0% of average load 0.302134 LDB: Average compute 0.010248 is 3.4% of average load 0.302134 LDB: TIME 27090.6 LOAD: AVG 0.302134 MAX 0.326338 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27090.6 LOAD: AVG 0.302134 MAX 0.326338 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27090.6 LOAD: AVG 0.302134 MAX 0.318717 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27090.6 LDB: =============== DONE WITH MIGRATION ================ 27090.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45661000 19.2896 -115.716 -197.933 -115.716 -631.003 108.69 -197.933 108.69 -737.664 GPRESSURE: 45661000 62.2279 -158.328 -162.132 -203.527 -715.771 212.983 -227.438 -71.8036 -686.127 PRESSAVG: 45661000 78.9096 -41.4327 8.99704 -41.4327 -26.739 -49.5095 8.99704 -49.5095 -17.6259 GPRESSAVG: 45661000 79.6144 -43.2281 4.87577 -40.9139 -28.1216 -47.5014 8.85116 -46.4166 -17.1971 TIMING: 45661000 CPU: 27090.8, 0.0084814/step Wall: 27090.8, 0.0084814/step, 10.2224 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45661000 1857.7853 10321.0618 6826.2235 84.3508 -67791.2014 -674.4471 0.0000 0.0000 22127.8392 -27248.3879 312.7480 -49376.2271 -27067.2417 310.4468 -449.7924 -446.5566 311359.8454 11.5149 11.4319 PRESSURE: 45661500 -234.076 -137.461 -63.9554 -137.461 -230.936 129.153 -63.9554 129.153 287.484 GPRESSURE: 45661500 -249.716 -194.439 8.75627 -357.941 -80.6114 27.4106 -160.116 270.528 268.615 PRESSAVG: 45661500 3.82332 6.01463 -24.1235 6.01463 -4.45662 -35.5614 -24.1235 -35.5614 19.559 GPRESSAVG: 45661500 4.46603 5.51495 -23.5431 2.73549 -3.4914 -35.0652 -26.6859 -35.4309 17.1035 TIMING: 45661500 CPU: 27095.1, 0.00850932/step Wall: 27095.1, 0.00850932/step, 10.2549 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45661500 1844.9626 10277.1323 6798.5227 89.5533 -67715.4472 -693.6398 0.0000 0.0000 21975.2790 -27423.6370 310.5917 -49398.9161 -27242.3102 310.5137 -59.1762 -20.5707 311284.8196 6.3086 6.0260 PRESSURE: 45662000 -103.825 -91.1028 270.428 -91.1028 942.239 -3.10835 270.428 -3.10835 -169.074 GPRESSURE: 45662000 -6.74139 21.6166 210.711 -86.4348 786.005 105.769 134.152 -248.515 -94.1369 PRESSAVG: 45662000 4.66988 1.19925 -7.57704 1.19925 -38.8521 -38.8455 -7.57704 -38.8455 -19.9775 GPRESSAVG: 45662000 3.79716 1.66457 -5.23691 1.9348 -39.4918 -37.3831 -8.41936 -38.9064 -18.9194 TIMING: 45662000 CPU: 27099.3, 0.00846001/step Wall: 27099.3, 0.00846001/step, 10.1943 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45662000 1869.8692 10422.6594 6859.7325 81.3290 -67732.0689 -695.4157 0.0000 0.0000 22100.2325 -27093.6620 312.3578 -49193.8944 -26914.6663 310.8575 223.1133 228.3754 310712.0032 -18.0533 -18.2047 LDB: ============= START OF LOAD BALANCING ============== 27103.8 LDB: ============== END OF LOAD BALANCING =============== 27103.8 LDB: =============== DONE WITH MIGRATION ================ 27103.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27104.1 LDB: Largest compute 3191 load 0.042038 is 14.0% of average load 0.299784 LDB: Average compute 0.010240 is 3.4% of average load 0.299784 LDB: TIME 27104.1 LOAD: AVG 0.299784 MAX 0.321659 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27104.1 LOAD: AVG 0.299784 MAX 0.321659 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27104.1 LOAD: AVG 0.299784 MAX 0.315457 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27104.1 LDB: =============== DONE WITH MIGRATION ================ 27104.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45662500 156.124 -141.72 -337.335 -141.72 -18.9 6.05463 -337.335 6.05463 599.844 GPRESSURE: 45662500 140.016 -255.14 -308.128 -284.305 73.5088 -222.801 -212.085 -38.969 576.117 PRESSAVG: 45662500 23.3078 -47.9393 -0.3037 -47.9393 -61.6439 -35.7549 -0.3037 -35.7549 -31.5121 GPRESSAVG: 45662500 23.1454 -48.1008 -1.93593 -47.1274 -61.8611 -36.5114 0.873784 -35.6641 -31.9278 TIMING: 45662500 CPU: 27103.5, 0.00842744/step Wall: 27103.5, 0.00842744/step, 10.1539 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45662500 1852.2092 10381.7544 6865.2390 92.2028 -67815.9387 -458.1300 0.0000 0.0000 21988.2449 -27094.4183 310.7750 -49082.6632 -26939.3674 311.9027 245.6896 263.2138 311701.4215 -23.2827 -23.5478 PRESSURE: 45663000 -133.313 -326.796 -30.0522 -326.796 288.367 97.7609 -30.0522 97.7609 -298.183 GPRESSURE: 45663000 -63.1587 -190.563 63.6856 -483.877 229.662 3.89417 -63.4077 141.541 -178.251 PRESSAVG: 45663000 -4.06989 -32.1548 17.6526 -32.1548 45.9105 6.78836 17.6526 6.78836 7.35738 GPRESSAVG: 45663000 -6.71562 -34.6804 18.3127 -30.7734 47.7915 5.68706 17.8039 6.31707 7.43856 TIMING: 45663000 CPU: 27107.7, 0.00841056/step Wall: 27107.7, 0.00841056/step, 10.1324 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45663000 1891.7095 10400.3285 6790.7537 85.1980 -67605.0740 -856.8377 0.0000 0.0000 21880.4323 -27413.4897 309.2512 -49293.9220 -27251.7101 310.3111 -47.7094 -3.9160 311950.3386 16.3993 16.1715 PRESSURE: 45663500 116.821 -44.3997 14.3793 -44.3997 382.468 -248.776 14.3793 -248.776 1005.06 GPRESSURE: 45663500 179.455 -5.30336 -36.0164 -125.681 202.243 -163.729 35.2933 -438.735 1209.27 PRESSAVG: 45663500 -33.1671 7.92719 -31.7028 7.92719 -36.8602 -96.185 -31.7028 -96.185 -17.2844 GPRESSAVG: 45663500 -32.021 5.00935 -31.4481 8.7954 -37.6263 -97.3036 -31.0724 -92.1679 -19.486 TIMING: 45663500 CPU: 27111.9, 0.00842032/step Wall: 27111.9, 0.00842032/step, 10.143 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45663500 1823.6282 10420.1036 6844.4675 81.3825 -67828.9382 -501.7679 0.0000 0.0000 21805.3376 -27355.7867 308.1898 -49161.1244 -27190.3617 309.9945 501.4512 530.3219 311099.8948 -29.1039 -29.7111 LDB: ============= START OF LOAD BALANCING ============== 27117.3 LDB: ============== END OF LOAD BALANCING =============== 27117.3 LDB: =============== DONE WITH MIGRATION ================ 27117.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27117.6 LDB: Largest compute 3191 load 0.043812 is 14.6% of average load 0.299773 LDB: Average compute 0.010196 is 3.4% of average load 0.299773 LDB: TIME 27117.6 LOAD: AVG 0.299773 MAX 0.325431 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27117.6 LOAD: AVG 0.299773 MAX 0.325431 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27117.6 LOAD: AVG 0.299773 MAX 0.316252 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27117.6 LDB: =============== DONE WITH MIGRATION ================ 27117.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45664000 -26.3352 159.791 -160.994 159.791 -160.481 -67.9897 -160.994 -67.9897 -409.319 GPRESSURE: 45664000 35.2547 50.6745 -75.4266 100.112 -141.119 -233.981 -312.929 212.691 -486.992 PRESSAVG: 45664000 54.9091 51.4833 -29.1684 51.4833 -31.8424 -3.40388 -29.1684 -3.40388 9.62407 GPRESSAVG: 45664000 54.7309 51.379 -28.2133 49.522 -31.0299 -3.58789 -30.2581 -4.94846 9.46807 TIMING: 45664000 CPU: 27116.2, 0.0084889/step Wall: 27116.2, 0.0084889/step, 10.2244 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45664000 1858.8952 10356.8728 6843.9476 88.9202 -67904.3688 -604.7121 0.0000 0.0000 21997.8656 -27362.5795 310.9110 -49360.4451 -27184.9339 310.1792 -198.7115 -197.6188 311971.5687 10.8969 11.0564 PRESSURE: 45664500 -3.14575 808.881 -66.4082 808.881 392.303 107.116 -66.4082 107.116 -678.606 GPRESSURE: 45664500 10.1155 642.801 -8.42725 448.233 283.129 136.904 -130.718 73.1049 -519.949 PRESSAVG: 45664500 16.8356 0.862023 -3.44569 0.862023 -2.11228 72.4543 -3.44569 72.4543 -12.6851 GPRESSAVG: 45664500 18.087 1.92199 -4.33894 -0.0473627 -2.20074 71.8765 -3.13027 74.2831 -12.1214 TIMING: 45664500 CPU: 27120.4, 0.00839229/step Wall: 27120.4, 0.00839229/step, 10.1069 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45664500 1892.2514 10438.1769 6858.8252 86.5181 -67831.2959 -660.4514 0.0000 0.0000 21841.3513 -27374.6244 308.6988 -49215.9757 -27204.8375 309.6739 -96.4827 -75.5679 311714.5216 0.6794 1.2549 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: 45665000 -191.02 -26.4349 -75.4799 -26.4349 -559.725 -177.074 -75.4799 -177.074 312.218 GPRESSURE: 45665000 -180.787 -46.5813 122.651 -147.219 -399.72 -87.6065 37.717 -205.609 207.958 PRESSAVG: 45665000 8.49545 17.3499 36.228 17.3499 8.40794 0.809275 36.228 0.809275 2.88754 GPRESSAVG: 45665000 8.49618 19.9857 36.4924 16.1684 8.04199 0.670993 38.8114 -0.991441 3.54136 TIMING: 45665000 CPU: 27124.6, 0.00842591/step Wall: 27124.6, 0.00842591/step, 10.1462 hours remaining, 3875.109375 MB of memory 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 1845.5968 10331.7255 6832.8736 75.3058 -67937.8863 -671.5934 0.0000 0.0000 21837.8938 -27686.0842 308.6500 -49523.9780 -27509.0523 309.2620 -146.1757 -124.1831 311146.1970 6.5970 6.6932 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45665000 PRESSURE: 45665500 195.257 -290.837 -139.323 -290.837 450.316 266.538 -139.323 266.538 288.319 GPRESSURE: 45665500 199.565 -244.306 -53.5372 -83.9625 360.308 300.77 -10.3064 191.448 466.742 PRESSAVG: 45665500 -26.1975 -23.0995 -18.4078 -23.0995 8.15328 63.2484 -18.4078 63.2484 15.4478 GPRESSAVG: 45665500 -27.1992 -24.4374 -19.1091 -21.7523 8.30664 63.7524 -17.9239 62.8736 14.6071 TIMING: 45665500 CPU: 27128.8, 0.00852025/step Wall: 27128.8, 0.00852025/step, 10.2586 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45665500 1891.0329 10356.2665 6848.4671 85.0254 -68027.2429 -484.4016 0.0000 0.0000 21837.1617 -27493.6909 308.6396 -49330.8525 -27329.5530 308.3397 311.2974 342.2049 310891.8099 -0.8654 -1.4285 LDB: ============= START OF LOAD BALANCING ============== 27130.8 LDB: ============== END OF LOAD BALANCING =============== 27130.8 LDB: =============== DONE WITH MIGRATION ================ 27130.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27131.1 LDB: Largest compute 1400 load 0.044394 is 14.8% of average load 0.299732 LDB: Average compute 0.010218 is 3.4% of average load 0.299732 LDB: TIME 27131.1 LOAD: AVG 0.299732 MAX 0.326125 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27131.1 LOAD: AVG 0.299732 MAX 0.326125 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27131.1 LOAD: AVG 0.299732 MAX 0.314647 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27131.1 LDB: =============== DONE WITH MIGRATION ================ 27131.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45666000 -449.35 -7.41426 51.7925 -7.41426 -176.154 -87.7171 51.7925 -87.7171 623.626 GPRESSURE: 45666000 -427.313 57.4857 53.1117 -78.7933 62.0749 -118.157 11.4177 47.4014 460.797 PRESSAVG: 45666000 -54.2331 -43.2895 30.2548 -43.2895 89.4606 60.3712 30.2548 60.3712 25.3023 GPRESSAVG: 45666000 -53.6386 -42.7112 30.0477 -43.5709 89.6316 61.5518 29.0154 59.4904 24.9097 TIMING: 45666000 CPU: 27133, 0.00842815/step Wall: 27133, 0.00842815/step, 10.1466 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45666000 1869.0052 10300.8757 6831.9857 84.7412 -67975.9279 -557.4086 0.0000 0.0000 21880.8784 -27565.8504 309.2575 -49446.7288 -27392.0636 308.6967 -0.6262 31.8531 311741.6355 20.1766 20.3009 PRESSURE: 45666500 48.3646 -89.0059 500.809 -89.0059 -318.418 -147.749 500.809 -147.749 -233.921 GPRESSURE: 45666500 180.123 -139.45 393.253 14.2288 -413.877 -59.0995 448.04 -143.292 -218.545 PRESSAVG: 45666500 -93.135 -70.7842 -0.449998 -70.7842 65.8274 33.2045 -0.449998 33.2045 -0.404531 GPRESSAVG: 45666500 -92.525 -72.7509 -0.382049 -68.4323 63.7578 33.7912 -0.430495 33.8946 0.775432 TIMING: 45666500 CPU: 27137.3, 0.00849057/step Wall: 27137.3, 0.00849056/step, 10.2205 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45666500 1856.5669 10371.9924 6821.3804 80.5764 -67713.0341 -738.8756 0.0000 0.0000 21864.2370 -27457.1565 309.0223 -49321.3936 -27282.2337 308.3846 -167.9917 -150.7662 311979.6409 -9.2374 -9.3306 PRESSURE: 45667000 -165.586 -19.9672 -122.207 -19.9672 518.597 62.5141 -122.207 62.5141 16.4941 GPRESSURE: 45667000 -45.4694 -91.5638 -228.074 -57.3067 486.796 -102.67 -207.994 14.7562 -15.5305 PRESSAVG: 45667000 -72.7538 21.3503 -28.3982 21.3503 38.3757 -41.1811 -28.3982 -41.1811 45.3946 GPRESSAVG: 45667000 -72.3559 21.8059 -27.9797 19.5776 38.8499 -41.3443 -28.0672 -42.1656 43.8799 TIMING: 45667000 CPU: 27141.5, 0.00842382/step Wall: 27141.5, 0.00842382/step, 10.139 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45667000 1875.1662 10267.5396 6854.8110 86.3333 -68228.6068 -331.4962 0.0000 0.0000 22038.1322 -27438.1206 311.4801 -49476.2528 -27270.6237 310.5129 123.1682 141.9321 310443.6655 3.6722 3.4580 LDB: ============= START OF LOAD BALANCING ============== 27144.3 LDB: ============== END OF LOAD BALANCING =============== 27144.3 LDB: =============== DONE WITH MIGRATION ================ 27144.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27144.7 LDB: Largest compute 3237 load 0.042261 is 14.1% of average load 0.299204 LDB: Average compute 0.010188 is 3.4% of average load 0.299204 LDB: TIME 27144.7 LOAD: AVG 0.299204 MAX 0.328424 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27144.7 LOAD: AVG 0.299204 MAX 0.328424 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27144.7 LOAD: AVG 0.299204 MAX 0.315561 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27144.7 LDB: =============== DONE WITH MIGRATION ================ 27144.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45667500 176.841 330.034 -276.37 330.034 -164.353 62.1763 -276.37 62.1763 171.218 GPRESSURE: 45667500 112.141 374.684 -302.55 351.23 -47.1723 143.194 -204.966 114.227 200.237 PRESSAVG: 45667500 -10 53.803 52.2159 53.803 -21.3628 27.4941 52.2159 27.4941 4.65406 GPRESSAVG: 45667500 -7.71795 55.8145 53.4174 55.1613 -19.6209 27.1101 52.56 26.8643 4.44455 TIMING: 45667500 CPU: 27145.7, 0.0084487/step Wall: 27145.7, 0.0084487/step, 10.1678 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45667500 1883.3588 10360.6867 6835.4024 76.7069 -68061.1398 -560.3974 0.0000 0.0000 22019.3654 -27446.0169 311.2148 -49465.3823 -27280.0257 310.3696 61.2354 88.4018 311302.2299 -8.9029 -7.6314 PRESSURE: 45668000 -12.9259 -11.8429 186.428 -11.8429 -21.3743 -34.4819 186.428 -34.4819 -710.16 GPRESSURE: 45668000 -17.5985 244.94 90.6682 -205.979 -8.58067 -107.572 128.524 -316.403 -635.293 PRESSAVG: 45668000 16.5963 -12.2863 94.2375 -12.2863 -32.4398 28.5684 94.2375 28.5684 -21.6489 GPRESSAVG: 45668000 17.5796 -13.7205 93.0118 -12.5454 -32.6201 28.9633 92.1181 26.9976 -19.8894 TIMING: 45668000 CPU: 27150, 0.00845015/step Wall: 27150, 0.00845015/step, 10.1683 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45668000 1888.8624 10319.8603 6815.3509 78.4690 -67862.2925 -690.8876 0.0000 0.0000 21924.9389 -27525.6986 309.8802 -49450.6375 -27353.7414 309.0569 -248.1534 -220.4908 310371.3429 -12.4975 -11.6433 PRESSURE: 45668500 161.792 23.4022 102.76 23.4022 119.133 397.882 102.76 397.882 421.237 GPRESSURE: 45668500 391.182 -28.3239 -46.892 -6.93712 -28.5334 373.207 -136.532 307.637 409.847 PRESSAVG: 45668500 -1.1068 10.5161 -34.1644 10.5161 13.7563 28.046 -34.1644 28.046 11.7394 GPRESSAVG: 45668500 -1.07258 10.513 -32.2113 10.6456 13.8531 26.5464 -31.8932 28.2778 12.8446 TIMING: 45668500 CPU: 27154.2, 0.00845308/step Wall: 27154.2, 0.00845308/step, 10.1707 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45668500 1862.4449 10363.9440 6793.7568 93.2827 -68193.8852 -380.1313 0.0000 0.0000 21979.7407 -27480.8474 310.6548 -49460.5881 -27306.8174 308.7313 234.0541 257.4987 310690.4943 8.1296 8.5417 LDB: ============= START OF LOAD BALANCING ============== 27157.8 LDB: ============== END OF LOAD BALANCING =============== 27157.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27157.8 LDB: ============= START OF LOAD BALANCING ============== 27158.2 LDB: Largest compute 1378 load 0.043738 is 14.6% of average load 0.300369 LDB: Average compute 0.010241 is 3.4% of average load 0.300369 LDB: TIME 27158.2 LOAD: AVG 0.300369 MAX 0.329111 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27158.2 LOAD: AVG 0.300369 MAX 0.329111 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27158.2 LOAD: AVG 0.300369 MAX 0.31668 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27158.2 LDB: =============== DONE WITH MIGRATION ================ 27158.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45669000 -123.894 338.51 -109.256 338.51 -367.415 298.041 -109.256 298.041 736.222 GPRESSURE: 45669000 -86.3427 415.074 -44.6554 185.087 -305.113 240.309 -75.397 63.2306 604.291 PRESSAVG: 45669000 -4.64338 31.7 -74.0311 31.7 12.5884 24.2781 -74.0311 24.2781 -16.9624 GPRESSAVG: 45669000 -4.99884 30.4491 -73.6109 30.9873 14.1334 24.6861 -73.9793 22.7998 -17.4714 TIMING: 45669000 CPU: 27158.4, 0.00849065/step Wall: 27158.4, 0.00849065/step, 10.2147 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45669000 1926.6473 10269.7069 6831.0677 87.8496 -67913.6453 -586.7498 0.0000 0.0000 21875.6004 -27509.5231 309.1829 -49385.1235 -27326.8186 309.6538 81.6376 70.9450 311384.5052 -3.0058 -2.7789 PRESSURE: 45669500 -345.546 -223.862 95.1303 -223.862 -185.463 119.237 95.1303 119.237 -36.3487 GPRESSURE: 45669500 -133.003 -109.649 -15.1085 -251.842 -337.173 285.521 220.715 205.015 -109.022 PRESSAVG: 45669500 -69.3625 21.6518 2.02904 21.6518 77.84 22.4145 2.02904 22.4145 5.11508 GPRESSAVG: 45669500 -68.7292 21.3105 1.15108 23.6847 77.0157 21.9586 3.35975 22.2253 4.61244 TIMING: 45669500 CPU: 27162.6, 0.00840167/step Wall: 27162.6, 0.00840167/step, 10.1065 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45669500 1854.6907 10347.6060 6841.1666 83.6587 -68117.2570 -609.7378 0.0000 0.0000 21863.3671 -27736.5057 309.0100 -49599.8728 -27563.8693 308.2748 -189.1190 -193.0660 310084.0180 4.5309 4.2997 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 140.753 -42.6955 102.029 -42.6955 -243.759 245.485 102.029 245.485 377.623 GPRESSURE: 45670000 99.9023 68.5802 47.6106 -3.38688 -255.972 349.93 63.9798 228.924 475.83 PRESSAVG: 45670000 23.0428 -19.5828 -67.0988 -19.5828 -69.3079 25.6695 -67.0988 25.6695 -21.287 GPRESSAVG: 45670000 21.8576 -20.5647 -65.7526 -19.2274 -66.8532 26.1948 -68.8133 26.6154 -21.956 TIMING: 45670000 CPU: 27166.9, 0.0084966/step Wall: 27166.9, 0.0084966/step, 10.2195 hours remaining, 3875.109375 MB of memory 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 1860.7110 10426.0260 6844.2653 81.3367 -67848.2705 -619.6671 0.0000 0.0000 21789.5980 -27466.0005 307.9674 -49255.5985 -27292.9315 308.3276 91.5391 106.5867 310596.0804 -22.5174 -22.3172 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45670000 LDB: ============= START OF LOAD BALANCING ============== 27171.4 LDB: ============== END OF LOAD BALANCING =============== 27171.4 LDB: =============== DONE WITH MIGRATION ================ 27171.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27171.7 LDB: Largest compute 89 load 0.042461 is 14.1% of average load 0.300997 LDB: Average compute 0.010242 is 3.4% of average load 0.300997 LDB: TIME 27171.8 LOAD: AVG 0.300997 MAX 0.326207 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27171.8 LOAD: AVG 0.300997 MAX 0.326207 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27171.8 LOAD: AVG 0.300997 MAX 0.317142 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27171.8 LDB: =============== DONE WITH MIGRATION ================ 27171.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45670500 276.581 302.721 -273.68 302.721 403.933 -378.378 -273.68 -378.378 503.188 GPRESSURE: 45670500 371.978 403.526 -368.191 72.0519 398.478 -369.351 -254.091 -544.304 504.795 PRESSAVG: 45670500 11.9637 14.3471 -53.4381 14.3471 66.9766 -67.4133 -53.4381 -67.4133 -0.439122 GPRESSAVG: 45670500 13.5872 17.657 -55.5637 11.1612 65.0718 -67.2885 -52.1422 -68.8451 -0.767644 TIMING: 45670500 CPU: 27171.1, 0.00854124/step Wall: 27171.1, 0.00854124/step, 10.272 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45670500 1782.8031 10413.2710 6869.9297 77.9501 -67850.3787 -527.0962 0.0000 0.0000 21937.8554 -27295.6655 310.0628 -49233.5209 -27132.6341 309.7891 394.5674 425.0838 311200.2336 26.1671 25.9638 PRESSURE: 45671000 -321.614 -131.188 -112.369 -131.188 -45.6479 259.507 -112.369 259.507 157.953 GPRESSURE: 45671000 -327.796 -91.2773 -118.504 -10.4667 -121.839 187.004 -69.1457 48.7475 309.624 PRESSAVG: 45671000 -89.6294 41.9323 8.21956 41.9323 39.475 -21.8709 8.21956 -21.8709 -5.7492 GPRESSAVG: 45671000 -88.5232 40.7174 8.28157 42.7623 37.4435 -20.66 8.85006 -21.193 -6.46098 TIMING: 45671000 CPU: 27175.4, 0.00842264/step Wall: 27175.4, 0.00842264/step, 10.1282 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45671000 1841.7350 10235.8765 6826.3233 83.3867 -67660.3392 -506.2153 0.0000 0.0000 21963.7642 -27215.4689 310.4290 -49179.2331 -27046.2069 311.2109 -69.7698 -46.6704 312241.2663 -18.6345 -19.1802 PRESSURE: 45671500 646.46 55.7083 -95.5068 55.7083 807.719 -151.143 -95.5068 -151.143 460.263 GPRESSURE: 45671500 733.78 126.064 -79.2041 90.1231 816.804 -345.456 -97.9316 49.801 412.647 PRESSAVG: 45671500 -62.5883 38.4442 44.3311 38.4442 82.9579 19.7548 44.3311 19.7548 6.91847 GPRESSAVG: 45671500 -62.9846 36.6694 43.4675 39.0953 83.99 19.1325 43.4974 17.6954 8.03977 TIMING: 45671500 CPU: 27179.6, 0.00839355/step Wall: 27179.6, 0.00839355/step, 10.0921 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45671500 1816.3192 10458.1649 6849.1085 82.6013 -67804.5170 -492.4936 0.0000 0.0000 21866.8346 -27223.9822 309.0590 -49090.8168 -27054.0875 310.5841 638.1475 654.4103 310746.0520 9.0960 9.6818 LDB: ============= START OF LOAD BALANCING ============== 27184.9 LDB: ============== END OF LOAD BALANCING =============== 27184.9 LDB: =============== DONE WITH MIGRATION ================ 27184.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27185.2 LDB: Largest compute 2970 load 0.041857 is 14.0% of average load 0.299642 LDB: Average compute 0.010220 is 3.4% of average load 0.299642 LDB: TIME 27185.2 LOAD: AVG 0.299642 MAX 0.319902 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27185.2 LOAD: AVG 0.299642 MAX 0.319902 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27185.2 LOAD: AVG 0.299642 MAX 0.316112 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27185.2 LDB: =============== DONE WITH MIGRATION ================ 27185.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45672000 -562.644 59.5291 -153.388 59.5291 -201.645 -124.235 -153.388 -124.235 -431.837 GPRESSURE: 45672000 -459.698 -18.7421 -52.9322 176.093 -270.118 15.9348 -329.812 -146.889 -442.532 PRESSAVG: 45672000 -107.551 0.624825 0.934843 0.624825 45.4155 29.7524 0.934843 29.7524 1.44336 GPRESSAVG: 45672000 -107.79 1.66687 0.729861 -0.323509 42.5846 29.8 2.14383 30.684 2.09939 TIMING: 45672000 CPU: 27183.8, 0.008422/step Wall: 27183.8, 0.008422/step, 10.1251 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45672000 1922.6089 10417.8723 6814.6518 84.8219 -67839.7691 -608.4286 0.0000 0.0000 21931.1074 -27277.1355 309.9674 -49208.2428 -27107.5863 310.8956 -398.7087 -390.7828 311771.8948 -20.2308 -21.0353 PRESSURE: 45672500 179.274 87.1103 245.886 87.1103 -605.595 -140.371 245.886 -140.371 315.765 GPRESSURE: 45672500 183.055 -35.1716 153.405 217.737 -368.086 -307.829 -13.7438 -365.769 142.186 PRESSAVG: 45672500 30.8323 -8.44998 27.8061 -8.44998 91.7 54.7343 27.8061 54.7343 -23.3081 GPRESSAVG: 45672500 29.8103 -9.10565 27.6843 -8.49632 93.5224 52.5748 28.4546 54.4184 -23.3959 TIMING: 45672500 CPU: 27188, 0.00850198/step Wall: 27188, 0.00850198/step, 10.2201 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45672500 1907.1746 10319.5985 6857.4993 92.1183 -67995.2555 -641.5965 0.0000 0.0000 21848.4893 -27611.9720 308.7997 -49460.4613 -27437.0200 309.7180 -36.8523 -14.2817 310325.2402 33.0748 33.3123 PRESSURE: 45673000 238.12 -54.5433 298.354 -54.5433 -60.5065 65.5054 298.354 65.5054 -384.808 GPRESSURE: 45673000 297.918 -56.1549 288.558 -168.346 -16.8431 91.4806 470.042 -71.3468 -360.902 PRESSAVG: 45673000 -37.8187 -22.8627 28.3061 -22.8627 -5.87044 -21.8821 28.3061 -21.8821 -1.79444 GPRESSAVG: 45673000 -37.9361 -22.7231 29.1583 -23.7906 -7.93281 -21.8584 27.8178 -24.1878 -0.760017 TIMING: 45673000 CPU: 27192.3, 0.00859422/step Wall: 27192.3, 0.00859422/step, 10.3298 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45673000 1858.8684 10377.2453 6839.8985 79.4374 -67893.7752 -699.4287 0.0000 0.0000 22093.6875 -27344.0668 312.2653 -49437.7543 -27158.7739 310.1344 -69.0647 -26.6091 310914.8603 -15.1612 -15.5430 PRESSURE: 45673500 -804.316 -184.566 149.68 -184.566 -189.547 171.452 149.68 171.452 154.427 GPRESSURE: 45673500 -713.075 -137.698 42.1761 -235.059 -241.317 348.865 161.442 188.842 130.414 PRESSAVG: 45673500 -1.0307 68.9105 -33.1091 68.9105 -15.9672 -64.7199 -33.1091 -64.7199 6.21435 GPRESSAVG: 45673500 0.201065 69.662 -34.6926 71.2543 -14.2268 -65.0064 -34.7751 -63.6445 4.84947 TIMING: 45673500 CPU: 27196.6, 0.00857156/step Wall: 27196.6, 0.00857156/step, 10.3014 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45673500 1838.8104 10355.2573 6812.3496 86.2806 -67873.3873 -599.6074 0.0000 0.0000 21830.9410 -27549.3558 308.5517 -49380.2967 -27368.7899 310.7304 -279.8119 -274.6594 309626.8407 -3.5945 -3.0588 LDB: ============= START OF LOAD BALANCING ============== 27198.6 LDB: ============== END OF LOAD BALANCING =============== 27198.6 LDB: =============== DONE WITH MIGRATION ================ 27198.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27198.9 LDB: Largest compute 128 load 0.042092 is 14.0% of average load 0.300116 LDB: Average compute 0.010244 is 3.4% of average load 0.300116 LDB: TIME 27198.9 LOAD: AVG 0.300116 MAX 0.33007 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27198.9 LOAD: AVG 0.300116 MAX 0.33007 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27198.9 LOAD: AVG 0.300116 MAX 0.316552 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27198.9 LDB: =============== DONE WITH MIGRATION ================ 27198.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45674000 -157.462 159.774 105.058 159.774 -78.6888 -106.125 105.058 -106.125 74.0681 GPRESSURE: 45674000 -107.935 278.737 50.3358 115.325 -68.7916 -130.692 207.354 -157.791 78.7753 PRESSAVG: 45674000 2.36467 57.1599 82.5168 57.1599 45.9773 0.619008 82.5168 0.619008 -23.3029 GPRESSAVG: 45674000 4.09703 58.1354 82.0964 56.5518 43.5949 0.657751 85.3723 -0.30569 -25.3505 TIMING: 45674000 CPU: 27200.8, 0.00848959/step Wall: 27200.8, 0.00848959/step, 10.2017 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45674000 1830.8576 10389.7919 6763.3192 93.1606 -67805.5514 -621.1155 0.0000 0.0000 21867.1402 -27482.3974 309.0633 -49349.5376 -27306.5127 309.5508 -54.0277 -32.6503 310178.3886 8.3464 7.4471 PRESSURE: 45674500 -355.39 109.859 260.592 109.859 -137.499 307.368 260.592 307.368 -301.238 GPRESSURE: 45674500 -315.58 29.4071 221.774 99.4418 -229.029 284.689 303.9 294.705 -187.693 PRESSAVG: 45674500 -20.7417 60.6231 10.781 60.6231 9.77482 -43.9081 10.781 -43.9081 16.0658 GPRESSAVG: 45674500 -22.2264 61.1867 11.7424 62.7677 10.2253 -44.1115 12.5509 -45.9684 16.2614 TIMING: 45674500 CPU: 27205.1, 0.00847305/step Wall: 27205.1, 0.00847305/step, 10.1806 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45674500 1880.9819 10266.6950 6873.6007 76.5350 -67870.1003 -659.1972 0.0000 0.0000 22160.5991 -27270.8857 313.2110 -49431.4849 -27091.3807 309.9099 -264.7091 -244.1005 310047.8335 1.6996 1.4201 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 -214.505 235.285 360.811 235.285 -313.55 -231.523 360.811 -231.523 -125.695 GPRESSURE: 45675000 -327.279 173.637 229.784 126.571 -247.221 -407.099 365.971 -276.237 -46.7729 PRESSAVG: 45675000 42.2484 82.5864 12.7525 82.5864 -29.4283 12.3126 12.7525 12.3126 23.7173 GPRESSAVG: 45675000 41.8439 82.8222 14.2665 81.2318 -30.6872 10.0808 12.2802 12.5848 22.0498 TIMING: 45675000 CPU: 27209.3, 0.00847516/step Wall: 27209.3, 0.00847516/step, 10.182 hours remaining, 3875.109375 MB of memory 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 1804.1289 10397.9692 6833.4296 73.8491 -67607.6467 -793.4020 0.0000 0.0000 21971.2787 -27320.3931 310.5352 -49291.6719 -27143.2737 310.4483 -217.9167 -207.0911 311473.4036 12.1791 11.0688 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45675000 LDB: ============= START OF LOAD BALANCING ============== 27212.1 LDB: ============== END OF LOAD BALANCING =============== 27212.1 LDB: =============== DONE WITH MIGRATION ================ 27212.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27212.5 LDB: Largest compute 2961 load 0.043885 is 14.6% of average load 0.299616 LDB: Average compute 0.010222 is 3.4% of average load 0.299616 LDB: TIME 27212.5 LOAD: AVG 0.299616 MAX 0.325541 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27212.5 LOAD: AVG 0.299616 MAX 0.325541 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27212.5 LOAD: AVG 0.299616 MAX 0.315184 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27212.5 LDB: =============== DONE WITH MIGRATION ================ 27212.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45675500 -210.305 70.0369 -82.4317 70.0369 395.33 91.3338 -82.4317 91.3338 -706.621 GPRESSURE: 45675500 -23.4479 266.992 -42.9616 -136.326 199.144 -172.663 -169.96 93.1286 -654.836 PRESSAVG: 45675500 51.6444 74.7782 -0.73566 74.7782 -45.9097 26.9585 -0.73566 26.9585 6.67609 GPRESSAVG: 45675500 53.713 73.2046 1.3563 76.8369 -45.1989 27.441 0.19119 26.8248 7.26736 TIMING: 45675500 CPU: 27213.6, 0.00847963/step Wall: 27213.6, 0.00847963/step, 10.1862 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45675500 1863.0951 10370.7175 6831.3131 90.6109 -67736.6783 -722.7820 0.0000 0.0000 21940.6408 -27363.0829 310.1022 -49303.7237 -27199.2674 309.6898 -173.8652 -159.7134 310326.2083 4.1369 5.2605 PRESSURE: 45676000 -509.267 710.262 14.6656 710.262 -470.301 473.801 14.6656 473.801 -560.883 GPRESSURE: 45676000 -493.115 650.407 -16.9509 455.97 -490.068 299.072 -94.7919 315.991 -531.324 PRESSAVG: 45676000 -1.93455 34.8205 11.8049 34.8205 -30.4184 -7.95004 11.8049 -7.95004 -7.81805 GPRESSAVG: 45676000 -2.27077 35.6858 9.41179 32.2794 -29.8489 -10.649 11.0465 -7.7533 -8.78799 TIMING: 45676000 CPU: 27217.8, 0.00845178/step Wall: 27217.8, 0.00845178/step, 10.1515 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45676000 1870.0085 10333.2243 6859.9961 83.2509 -67738.4146 -946.2702 0.0000 0.0000 22122.6560 -27415.5488 312.6747 -49538.2048 -27244.5925 310.4731 -513.4836 -504.8355 310740.2522 -13.3903 -13.6359 PRESSURE: 45676500 -182.622 -20.3809 301.32 -20.3809 839.065 -309.251 301.32 -309.251 82.3892 GPRESSURE: 45676500 11.8478 -4.42983 366.063 -123.591 670.315 -395.869 657.198 -230.229 162.728 PRESSAVG: 45676500 -10.591 37.3106 -30.63 37.3106 -42.3388 43.5398 -30.63 43.5398 19.0947 GPRESSAVG: 45676500 -12.8074 36.6672 -28.8258 35.8191 -43.0207 44.6233 -30.1864 42.7826 19.0788 TIMING: 45676500 CPU: 27222, 0.00846989/step Wall: 27222, 0.00846989/step, 10.1721 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45676500 1856.1820 10400.9269 6827.2779 80.8493 -68100.1754 -585.1320 0.0000 0.0000 21950.2929 -27569.7784 310.2386 -49520.0713 -27390.2810 310.2302 246.2776 281.6301 310429.8076 -11.2784 -12.2498 LDB: ============= START OF LOAD BALANCING ============== 27225.7 LDB: ============== END OF LOAD BALANCING =============== 27225.7 LDB: =============== DONE WITH MIGRATION ================ 27225.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27226 LDB: Largest compute 2961 load 0.045381 is 15.1% of average load 0.300515 LDB: Average compute 0.010285 is 3.4% of average load 0.300515 LDB: TIME 27226 LOAD: AVG 0.300515 MAX 0.323966 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27226 LOAD: AVG 0.300515 MAX 0.323966 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27226 LOAD: AVG 0.300515 MAX 0.317022 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27226 LDB: =============== DONE WITH MIGRATION ================ 27226 Info: useSync: 1 useProxySync: 0 PRESSURE: 45677000 -255.163 -70.1119 225.765 -70.1119 -727.575 -184.692 225.765 -184.692 -270.763 GPRESSURE: 45677000 -311.909 -53.9738 255.925 62.4542 -673.085 -308.778 89.8358 43.4605 -247.118 PRESSAVG: 45677000 -15.626 42.7931 13.5208 42.7931 -28.3531 -2.09063 13.5208 -2.09063 -12.8725 GPRESSAVG: 45677000 -15.2686 41.8806 12.9108 45.1343 -29.3627 -0.321028 10.2835 -1.20683 -12.0394 TIMING: 45677000 CPU: 27226.2, 0.00845873/step Wall: 27226.2, 0.00845873/step, 10.1575 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45677000 1844.9192 10449.3889 6841.3834 85.7848 -68066.5998 -645.3996 0.0000 0.0000 21788.4915 -27702.0316 307.9517 -49490.5231 -27532.4752 310.0855 -417.8339 -410.7040 311307.8255 -18.9505 -18.8902 PRESSURE: 45677500 242.189 339.254 52.8007 339.254 331.283 9.86102 52.8007 9.86102 -490.529 GPRESSURE: 45677500 191.967 415.933 53.3114 66.5231 294.086 44.7963 134.741 -93.2705 -335.5 PRESSAVG: 45677500 16.5164 5.56178 -16.5898 5.56178 -62.4353 15.3141 -16.5898 15.3141 23.3147 GPRESSAVG: 45677500 15.9742 6.76753 -15.9456 5.07489 -62.5969 15.1467 -16.8995 15.8955 23.0906 TIMING: 45677500 CPU: 27230.5, 0.00847173/step Wall: 27230.5, 0.00847173/step, 10.172 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45677500 1858.3671 10239.0840 6748.7799 78.6292 -67722.7998 -753.4666 0.0000 0.0000 22010.5664 -27540.8398 311.0905 -49551.4062 -27367.8476 309.7401 27.6478 50.1843 310402.5488 -7.5347 -7.8440 PRESSURE: 45678000 84.6497 -127.915 65.8913 -127.915 -561.502 192.653 65.8913 192.653 -633.363 GPRESSURE: 45678000 -65.297 -196.872 149.255 -174.687 -358.358 311.181 62.5863 55.6877 -616.786 PRESSAVG: 45678000 -5.74107 21.2082 -2.89052 21.2082 63.6927 13.2169 -2.89052 13.2169 -15.9649 GPRESSAVG: 45678000 -6.12649 24.1097 -2.66761 21.0667 63.9667 14.0753 -2.80927 13.7021 -13.9967 TIMING: 45678000 CPU: 27234.7, 0.00843246/step Wall: 27234.7, 0.00843246/step, 10.1236 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45678000 1788.3789 10324.9397 6836.3328 85.8465 -67486.0249 -885.9383 0.0000 0.0000 21858.1921 -27478.2730 308.9369 -49336.4652 -27308.8201 308.6778 -370.0716 -346.8136 310674.7312 13.9956 14.6145 LDB: ============= START OF LOAD BALANCING ============== 27239.2 LDB: ============== END OF LOAD BALANCING =============== 27239.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27239.2 LDB: ============= START OF LOAD BALANCING ============== 27239.5 LDB: Largest compute 2961 load 0.044909 is 15.0% of average load 0.300340 LDB: Average compute 0.010228 is 3.4% of average load 0.300340 LDB: TIME 27239.5 LOAD: AVG 0.30034 MAX 0.329938 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27239.5 LOAD: AVG 0.30034 MAX 0.329938 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27239.5 LOAD: AVG 0.30034 MAX 0.316662 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27239.5 LDB: =============== DONE WITH MIGRATION ================ 27239.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45678500 -426.485 -346.798 3.65945 -346.798 -742.44 -2.79118 3.65945 -2.79118 -128.017 GPRESSURE: 45678500 -420.357 -307.691 -176.492 -456.212 -547.575 -280.605 156.211 38.1748 -331.656 PRESSAVG: 45678500 60.7519 70.9307 9.50785 70.9307 -35.193 32.5454 9.50785 32.5454 -9.40226 GPRESSAVG: 45678500 60.7157 72.3557 9.08787 70.5453 -36.0049 31.7673 10.6621 33.6671 -10.8293 TIMING: 45678500 CPU: 27238.9, 0.00847145/step Wall: 27238.9, 0.00847145/step, 10.1693 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45678500 1875.3012 10288.8114 6822.8893 79.4659 -67602.9378 -791.3050 0.0000 0.0000 21958.6559 -27369.1192 310.3568 -49327.7750 -27199.7275 309.9723 -432.3140 -433.1960 311609.5504 5.3856 4.6272 PRESSURE: 45679000 -364.839 -468.272 17.3801 -468.272 32.063 281.969 17.3801 281.969 44.4642 GPRESSURE: 45679000 -255.241 -548.36 -185.818 -475.993 124.535 283.411 -42.4024 275.196 -94.9198 PRESSAVG: 45679000 67.0842 11.0161 -27.1501 11.0161 31.0333 -5.38954 -27.1501 -5.38954 -7.71028 GPRESSAVG: 45679000 67.2864 9.84991 -27.1298 11.1781 30.4699 -6.91248 -25.67 -2.78083 -7.97851 TIMING: 45679000 CPU: 27243.2, 0.0084526/step Wall: 27243.2, 0.0084526/step, 10.1455 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45679000 1866.3658 10221.8685 6850.0645 83.1035 -67559.1428 -785.4821 0.0000 0.0000 22092.9989 -27230.2238 312.2556 -49323.2227 -27048.1308 311.9738 -96.1038 -75.2086 310759.1672 30.1357 29.9259 PRESSURE: 45679500 -198.719 -31.5054 -22.5355 -31.5054 -17.2992 65.6464 -22.5355 65.6464 -315.742 GPRESSURE: 45679500 -288.057 10.5814 153.465 -41.1324 109.842 -32.4522 -162.854 60.5592 -296.56 PRESSAVG: 45679500 -23.9525 -30.7912 10.6562 -30.7912 52.2587 77.6753 10.6562 77.6753 -4.627 GPRESSAVG: 45679500 -25.7959 -27.1125 8.39267 -30.8153 50.3327 79.626 10.2954 75.7982 -4.24861 TIMING: 45679500 CPU: 27247.4, 0.00847563/step Wall: 27247.4, 0.00847563/step, 10.1719 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45679500 1886.4273 10410.8014 6868.5511 78.9712 -67861.4670 -745.5082 0.0000 0.0000 22106.9075 -27255.3165 312.4521 -49362.2240 -27079.3478 311.3643 -177.2531 -158.2582 309711.1245 7.8930 6.7627 LDB: ============= START OF LOAD BALANCING ============== 27252.7 LDB: ============== END OF LOAD BALANCING =============== 27252.7 LDB: =============== DONE WITH MIGRATION ================ 27252.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27253.1 LDB: Largest compute 98 load 0.046294 is 15.3% of average load 0.301629 LDB: Average compute 0.010301 is 3.4% of average load 0.301629 LDB: TIME 27253.1 LOAD: AVG 0.301629 MAX 0.325402 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27253.1 LOAD: AVG 0.301629 MAX 0.325402 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27253.1 LOAD: AVG 0.301629 MAX 0.317956 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27253.1 LDB: =============== DONE WITH MIGRATION ================ 27253.1 Info: useSync: 1 useProxySync: 0 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 -892.86 7.70869 -263.32 7.70869 -289.11 -150.431 -263.32 -150.431 622.045 GPRESSURE: 45680000 -801.591 -45.332 -251.115 -366.262 -265.266 -319.162 -213.496 -216.551 581.501 PRESSAVG: 45680000 11.2807 -35.4448 -35.1195 -35.4448 81.3899 -18.6303 -35.1195 -18.6303 19.5177 GPRESSAVG: 45680000 13.7238 -34.8664 -34.7188 -34.3152 80.5749 -19.6924 -33.5587 -18.8138 20.1624 TIMING: 45680000 CPU: 27251.7, 0.00850562/step Wall: 27251.7, 0.00850561/step, 10.2067 hours remaining, 3875.109375 MB of memory 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 1910.0445 10343.1441 6853.4281 84.7277 -67747.7827 -856.0620 0.0000 0.0000 21949.1644 -27463.3360 310.2226 -49412.5003 -27293.0777 310.6312 -186.6416 -161.7852 310182.1133 37.3961 38.1537 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45680000 PRESSURE: 45680500 196.974 72.8133 213.972 72.8133 110.188 -94.5577 213.972 -94.5577 135.913 GPRESSURE: 45680500 147.039 8.54565 -76.935 320.998 214.706 121.176 331.995 51.9342 184.379 PRESSAVG: 45680500 -17.7251 -45.396 -24.0063 -45.396 9.56977 15.5453 -24.0063 15.5453 25.6143 GPRESSAVG: 45680500 -19.8667 -44.1625 -24.1858 -47.5174 8.30612 14.4275 -24.6688 17.7795 26.1665 TIMING: 45680500 CPU: 27255.9, 0.00844338/step Wall: 27255.9, 0.00844339/step, 10.1309 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45680500 1875.7507 10425.2946 6803.8297 77.4551 -67549.2758 -700.5940 0.0000 0.0000 21951.7103 -27115.8293 310.2586 -49067.5396 -26943.9489 311.1933 147.6919 182.0415 311326.7200 5.8197 4.8686 PRESSURE: 45681000 614.031 377.468 302.823 377.468 -24.8797 -180.547 302.823 -180.547 -321.672 GPRESSURE: 45681000 519.964 340.349 353.673 310.433 -60.6944 -234.967 235.919 -54.8546 -201.63 PRESSAVG: 45681000 2.6242 25.8856 -4.77692 25.8856 23.7703 30.9798 -4.77692 30.9798 -14.1958 GPRESSAVG: 45681000 0.258381 24.7531 -3.29307 28.0421 24.1001 32.0108 -6.09589 29.1502 -13.9075 TIMING: 45681000 CPU: 27260.1, 0.00850023/step Wall: 27260.1, 0.00850023/step, 10.1979 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45681000 1801.7464 10489.9647 6876.7263 81.7876 -67839.8890 -740.6303 0.0000 0.0000 21972.1070 -27358.1873 310.5469 -49330.2943 -27186.3521 312.1914 89.1599 85.8799 310016.4191 4.0662 3.4837 PRESSURE: 45681500 -169.701 -204.218 374.424 -204.218 485.41 -246.142 374.424 -246.142 293.474 GPRESSURE: 45681500 -130.199 21.5152 130.862 -54.3044 419.185 -63.447 280.488 -333.836 416.901 PRESSAVG: 45681500 25.2296 23.3351 36.5063 23.3351 -85.8364 -22.4692 36.5063 -22.4692 -16.7229 GPRESSAVG: 45681500 24.1166 24.1588 37.2823 25.109 -84.1327 -19.0958 38.132 -24.2219 -14.7803 TIMING: 45681500 CPU: 27264.3, 0.00843654/step Wall: 27264.3, 0.00843654/step, 10.1203 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45681500 1843.8450 10437.9209 6866.0910 94.1593 -67876.1174 -677.6618 0.0000 0.0000 22033.4371 -27278.3259 311.4137 -49311.7630 -27100.8835 310.3555 203.0611 235.2958 311498.2855 -25.7765 -24.9321 LDB: ============= START OF LOAD BALANCING ============== 27266.3 LDB: ============== END OF LOAD BALANCING =============== 27266.3 LDB: =============== DONE WITH MIGRATION ================ 27266.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27266.6 LDB: Largest compute 3237 load 0.042987 is 14.3% of average load 0.301352 LDB: Average compute 0.010252 is 3.4% of average load 0.301352 LDB: TIME 27266.7 LOAD: AVG 0.301352 MAX 0.32252 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27266.7 LOAD: AVG 0.301352 MAX 0.32252 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27266.7 LOAD: AVG 0.301352 MAX 0.317667 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27266.7 LDB: =============== DONE WITH MIGRATION ================ 27266.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45682000 418.161 -185.204 -49.7247 -185.204 -51.9548 -434.234 -49.7247 -434.234 313.27 GPRESSURE: 45682000 523.035 -131.133 -145.297 -203.19 -69.276 -529.41 -174.636 -301.538 274.092 PRESSAVG: 45682000 28.5276 -92.3914 23.6201 -92.3914 -33.9077 25.0597 23.6201 25.0597 19.4879 GPRESSAVG: 45682000 28.2986 -94.4094 21.8349 -93.6035 -33.5069 22.1828 20.3493 25.2999 19.0852 TIMING: 45682000 CPU: 27268.6, 0.00845226/step Wall: 27268.6, 0.00845226/step, 10.138 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45682000 1857.2790 10226.8165 6818.0682 92.1173 -67998.7359 -496.6769 0.0000 0.0000 22013.7822 -27487.3496 311.1359 -49501.1319 -27319.3379 310.2859 226.4923 242.6170 310693.8867 4.7026 4.6257 PRESSURE: 45682500 485.836 -110.361 -104.216 -110.361 20.1568 252.853 -104.216 252.853 260.346 GPRESSURE: 45682500 432.632 -223.724 80.922 -121.894 230.798 222.522 -45.0251 368.246 225.551 PRESSAVG: 45682500 23.8739 -58.7547 0.601516 -58.7547 -38.1863 -16.5944 0.601516 -16.5944 3.52113 GPRESSAVG: 45682500 22.0114 -58.169 1.7165 -57.4203 -38.263 -16.126 1.6637 -15.2833 5.34588 TIMING: 45682500 CPU: 27272.8, 0.00847573/step Wall: 27272.8, 0.00847572/step, 10.165 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45682500 1840.4495 10249.4716 6820.8638 81.4454 -67904.5062 -573.0243 0.0000 0.0000 21696.6749 -27788.6254 306.6540 -49485.3003 -27619.8718 308.8780 255.4465 296.3269 310151.6926 -3.5971 -3.6352 PRESSURE: 45683000 -210.174 101.272 -392.057 101.272 294.854 114.933 -392.057 114.933 -28.2925 GPRESSURE: 45683000 -211.965 3.84197 -474.879 99.4295 335.887 206.98 -444.58 258.591 -75.9423 PRESSAVG: 45683000 33.5768 -15.6346 4.80254 -15.6346 -30.18 22.9795 4.80254 22.9795 1.45251 GPRESSAVG: 45683000 34.8199 -14.6713 6.5063 -19.2661 -30.6936 24.8186 3.47388 22.0173 1.03437 TIMING: 45683000 CPU: 27277, 0.00841181/step Wall: 27277, 0.00841181/step, 10.0872 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45683000 1923.7075 10318.3014 6868.3845 81.4080 -67698.4527 -793.5103 0.0000 0.0000 21851.5118 -27448.6499 308.8424 -49300.1617 -27270.1100 308.4298 18.7957 15.9934 309988.0548 1.6164 1.7202 LDB: ============= START OF LOAD BALANCING ============== 27279.8 LDB: ============== END OF LOAD BALANCING =============== 27279.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27279.8 LDB: ============= START OF LOAD BALANCING ============== 27280.2 LDB: Largest compute 2865 load 0.041819 is 13.9% of average load 0.301001 LDB: Average compute 0.010278 is 3.4% of average load 0.301001 LDB: TIME 27280.2 LOAD: AVG 0.301001 MAX 0.326595 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27280.2 LOAD: AVG 0.301001 MAX 0.326595 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27280.2 LOAD: AVG 0.301001 MAX 0.317486 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27280.2 LDB: =============== DONE WITH MIGRATION ================ 27280.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45683500 113.617 -310.795 110.462 -310.795 -263.359 212.517 110.462 212.517 224.839 GPRESSURE: 45683500 -56.1238 -219.53 67.4223 -508.01 -134.174 140.585 186.92 34.616 288.072 PRESSAVG: 45683500 -10.5184 -111.183 -13.1456 -111.183 68.6526 21.4104 -13.1456 21.4104 7.42778 GPRESSAVG: 45683500 -10.2576 -111.333 -12.9988 -111.086 68.7617 21.7043 -14.2048 21.3256 7.72099 TIMING: 45683500 CPU: 27281.2, 0.00846974/step Wall: 27281.2, 0.00846974/step, 10.1555 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45683500 1840.4264 10206.8963 6906.8040 74.8686 -67891.0957 -538.4593 0.0000 0.0000 22038.6736 -27361.8861 311.4877 -49400.5597 -27191.1403 310.3457 25.0322 32.5914 310088.0962 21.8540 22.0750 PRESSURE: 45684000 -73.0526 -451.314 -166.251 -451.314 -680.28 54.0249 -166.251 54.0249 42.8144 GPRESSURE: 45684000 -89.2958 -524.58 -160.938 -291.493 -569.078 -52.5488 -189.896 22.878 74.2302 PRESSAVG: 45684000 -36.009 -63.432 47.6264 -63.432 -27.6567 16.3472 47.6264 16.3472 -3.94325 GPRESSAVG: 45684000 -35.0507 -60.7132 47.8744 -63.8691 -29.0497 14.7943 49.2273 16.9562 -1.11536 TIMING: 45684000 CPU: 27285.5, 0.00841892/step Wall: 27285.5, 0.00841892/step, 10.0934 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45684000 1819.5685 10499.2996 6837.8703 84.6472 -67649.7401 -752.9811 0.0000 0.0000 22036.4133 -27124.9223 311.4558 -49161.3356 -26946.4751 310.4372 -236.8395 -194.7147 311363.9237 -22.5363 -21.7386 PRESSURE: 45684500 -829.854 93.2332 -574.372 93.2332 -656.684 312.766 -574.372 312.766 97.9181 GPRESSURE: 45684500 -737.952 -99.4648 -477.197 14.3529 -544.92 284.689 -568.65 153.739 -42.2039 PRESSAVG: 45684500 -18.2603 -41.2791 -9.55042 -41.2791 -1.48845 18.5019 -9.55042 18.5019 -16.8023 GPRESSAVG: 45684500 -17.758 -43.742 -7.73498 -43.3582 0.204711 19.2202 -10.2599 16.3428 -15.4876 TIMING: 45684500 CPU: 27289.6, 0.00836074/step Wall: 27289.6, 0.00836074/step, 10.0224 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45684500 1861.3690 10478.0652 6841.5902 75.4335 -67522.7861 -717.4393 0.0000 0.0000 21778.5454 -27205.2221 307.8112 -48983.7675 -27036.0639 311.9009 -462.8732 -441.6919 312787.9050 -12.1837 -11.0136 LDB: ============= START OF LOAD BALANCING ============== 27293.3 LDB: ============== END OF LOAD BALANCING =============== 27293.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27293.3 LDB: ============= START OF LOAD BALANCING ============== 27293.6 LDB: Largest compute 3192 load 0.045575 is 15.2% of average load 0.299896 LDB: Average compute 0.010218 is 3.4% of average load 0.299896 LDB: TIME 27293.6 LOAD: AVG 0.299896 MAX 0.323905 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27293.6 LOAD: AVG 0.299896 MAX 0.323905 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27293.6 LOAD: AVG 0.299896 MAX 0.315753 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27293.6 LDB: =============== DONE WITH MIGRATION ================ 27293.6 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 45685000 176.082 93.0511 180.391 93.0511 -569.775 -407.152 180.391 -407.152 -413.307 GPRESSURE: 45685000 209.707 294.765 -24.3383 -2.73143 -596.512 -431.481 109.077 -337.55 -309.754 PRESSAVG: 45685000 19.5484 -1.93101 36.2968 -1.93101 -38.8031 -20.1597 36.2968 -20.1597 15.5736 GPRESSAVG: 45685000 19.1804 -3.22622 36.8998 -2.50343 -39.292 -20.5588 34.7012 -19.5336 15.6205 TIMING: 45685000 CPU: 27293.9, 0.00848082/step Wall: 27293.9, 0.00848082/step, 10.1652 hours remaining, 3875.109375 MB of memory 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 1821.6158 10368.4421 6845.1095 80.7517 -67728.4865 -738.3542 0.0000 0.0000 21940.4517 -27410.4699 310.0995 -49350.9215 -27240.7081 311.5940 -268.9998 -232.1862 311969.6783 -1.2270 -1.4970 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45685000 PRESSURE: 45685500 -401.939 108.323 -135.775 108.323 -18.5048 -57.791 -135.775 -57.791 81.8767 GPRESSURE: 45685500 -307.166 185.654 -113.381 -1.57946 26.3939 -48.9106 -63.8851 -111.183 26.3057 PRESSAVG: 45685500 61.6546 -64.1856 3.70404 -64.1856 -40.6926 -33.9522 3.70404 -33.9522 -1.64084 GPRESSAVG: 45685500 59.9061 -63.239 4.57594 -64.2337 -38.6298 -32.8809 3.35826 -33.2974 -1.68491 TIMING: 45685500 CPU: 27298.1, 0.00847234/step Wall: 27298.1, 0.00847234/step, 10.1539 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45685500 1903.7544 10238.0582 6815.8841 83.4226 -68146.7028 -393.2018 0.0000 0.0000 22101.8255 -27396.9597 312.3803 -49498.7852 -27228.4416 310.7543 -112.8556 -84.8220 310844.2873 6.4404 6.5305 PRESSURE: 45686000 285.045 -53.4887 -323.066 -53.4887 -554.633 -139.9 -323.066 -139.9 -560.642 GPRESSURE: 45686000 71.6847 86.6551 -250.917 158.695 -355.45 -290.223 -156.13 -245.191 -541.554 PRESSAVG: 45686000 72.3391 -82.6921 -40.1855 -82.6921 -23.6898 15.1208 -40.1855 15.1208 -8.29535 GPRESSAVG: 45686000 71.9083 -80.542 -41.461 -80.8933 -24.5291 12.4031 -43.296 16.5388 -6.23621 TIMING: 45686000 CPU: 27302.3, 0.00840425/step Wall: 27302.3, 0.00840425/step, 10.0711 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45686000 1925.0196 10246.6657 6809.9698 85.7292 -68080.7436 -507.2023 0.0000 0.0000 21932.7997 -27587.7619 309.9913 -49520.5616 -27415.2340 310.1937 -276.7436 -275.1065 310675.7029 13.4513 13.7143 LDB: ============= START OF LOAD BALANCING ============== 27306.8 LDB: ============== END OF LOAD BALANCING =============== 27306.8 LDB: =============== DONE WITH MIGRATION ================ 27306.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27307.2 LDB: Largest compute 3196 load 0.041333 is 13.8% of average load 0.300056 LDB: Average compute 0.010231 is 3.4% of average load 0.300056 LDB: TIME 27307.2 LOAD: AVG 0.300056 MAX 0.324254 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27307.2 LOAD: AVG 0.300056 MAX 0.324254 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27307.2 LOAD: AVG 0.300056 MAX 0.316494 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27307.2 LDB: =============== DONE WITH MIGRATION ================ 27307.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45686500 -590.578 -73.3896 127.438 -73.3896 -188.711 -332.657 127.438 -332.657 -136.181 GPRESSURE: 45686500 -502.683 -195.738 125.397 -64.4376 -216.239 -464.176 -6.77527 -191.643 -157.391 PRESSAVG: 45686500 28.9002 -30.3188 14.0879 -30.3188 -20.8547 -8.37626 14.0879 -8.37626 14.8721 GPRESSAVG: 45686500 28.8727 -31.7796 13.7981 -29.2844 -22.0854 -5.41459 13.0273 -9.73791 15.4256 TIMING: 45686500 CPU: 27306.5, 0.0084448/step Wall: 27306.5, 0.0084448/step, 10.1185 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45686500 1869.7084 10366.5731 6798.5663 73.6988 -68074.9316 -567.1417 0.0000 0.0000 21954.7019 -27578.8247 310.3009 -49533.5266 -27407.7168 309.2763 -305.1566 -292.1043 310924.6594 7.6392 7.4043 PRESSURE: 45687000 -88.4944 -147.493 305.557 -147.493 -358.497 -257.026 305.557 -257.026 -377.962 GPRESSURE: 45687000 -175.203 -159.176 281.07 -190.514 -144.118 -30.5042 174.634 -337.125 -502.392 PRESSAVG: 45687000 -3.31282 13.7412 53.3779 13.7412 32.876 15.1273 53.3779 15.1273 0.14003 GPRESSAVG: 45687000 -4.21618 15.0102 54.9557 14.1111 31.2444 14.8676 51.4728 15.1561 -0.899378 TIMING: 45687000 CPU: 27310.7, 0.00833204/step Wall: 27310.7, 0.00833204/step, 9.98225 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45687000 1856.7125 10407.4666 6794.9019 73.1198 -68234.9876 -303.8897 0.0000 0.0000 22250.2970 -27156.3796 314.4788 -49406.6765 -26986.7827 310.2410 -274.9846 -273.9043 311430.4882 9.9011 8.7096 PRESSURE: 45687500 342.347 16.6518 129.907 16.6518 101.761 -208.711 129.907 -208.711 -8.98767 GPRESSURE: 45687500 348.757 4.77064 295.605 -149.553 155.129 -366.824 -31.6403 -201.444 44.3724 PRESSAVG: 45687500 -48.4515 -11.4269 -9.12911 -11.4269 13.2814 31.0636 -9.12911 31.0636 10.3 GPRESSAVG: 45687500 -48.3813 -11.5201 -8.29931 -11.6063 14.5746 29.3906 -7.8693 30.4819 10.4975 TIMING: 45687500 CPU: 27314.9, 0.00839011/step Wall: 27314.9, 0.00839011/step, 10.0506 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45687500 1888.1663 10472.5037 6801.1547 80.7185 -67559.5746 -649.3428 0.0000 0.0000 21870.0693 -27096.3049 309.1047 -48966.3742 -26929.0521 311.6260 145.0402 182.7525 311787.8824 -8.2900 -7.7697 LDB: ============= START OF LOAD BALANCING ============== 27320.3 LDB: ============== END OF LOAD BALANCING =============== 27320.3 LDB: =============== DONE WITH MIGRATION ================ 27320.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27320.6 LDB: Largest compute 2961 load 0.044951 is 14.9% of average load 0.300816 LDB: Average compute 0.010252 is 3.4% of average load 0.300816 LDB: TIME 27320.6 LOAD: AVG 0.300816 MAX 0.325432 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27320.6 LOAD: AVG 0.300816 MAX 0.325432 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27320.6 LOAD: AVG 0.300816 MAX 0.316887 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27320.6 LDB: =============== DONE WITH MIGRATION ================ 27320.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45688000 -704.787 18.5203 -199.592 18.5203 47.4298 -75.0146 -199.592 -75.0146 -277.792 GPRESSURE: 45688000 -643.868 -18.4967 -105.348 219.063 226.316 -163.555 -122.482 -162.262 -465.802 PRESSAVG: 45688000 -22.1783 -17.5386 32.5996 -17.5386 30.6178 -55.962 32.5996 -55.962 8.92493 GPRESSAVG: 45688000 -21 -18.3388 32.364 -16.9162 30.8098 -53.8421 35.3506 -53.904 8.02389 TIMING: 45688000 CPU: 27319.2, 0.00852297/step Wall: 27319.2, 0.00852297/step, 10.2086 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45688000 1883.4851 10311.2470 6806.6693 81.2942 -67726.2419 -669.3304 0.0000 0.0000 21917.8629 -27395.0139 309.7802 -49312.8768 -27228.4366 310.1019 -311.7167 -294.4512 309840.6141 5.7881 5.9445 PRESSURE: 45688500 239.005 227.633 -55.3058 227.633 -457.477 70.8616 -55.3058 70.8616 -1016.48 GPRESSURE: 45688500 257.065 191.7 -91.7577 210.201 -524.48 233.424 -76.2973 -240.236 -928.708 PRESSAVG: 45688500 -112.914 -39.9833 29.5405 -39.9833 53.5239 16.666 29.5405 16.666 -2.93308 GPRESSAVG: 45688500 -113.302 -40.186 31.1514 -37.9927 53.193 17.2149 28.9716 15.6878 -3.40695 TIMING: 45688500 CPU: 27323.4, 0.00840943/step Wall: 27323.4, 0.00840943/step, 10.0715 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45688500 1913.9580 10414.8839 6821.5861 83.4777 -67619.0547 -713.4856 0.0000 0.0000 21960.4770 -27138.1576 310.3825 -49098.6346 -26969.8616 309.7586 -411.6519 -398.7078 310556.7238 -20.7744 -21.1718 PRESSURE: 45689000 -120.07 -433.088 -196.832 -433.088 222.675 -83.7281 -196.832 -83.7281 -11.658 GPRESSURE: 45689000 -70.8341 -443.754 -108.814 -253.291 357.312 64.7618 -124.6 67.8535 -103.899 PRESSAVG: 45689000 -63.2873 -11.5464 -3.16836 -11.5464 60.228 -38.8712 -3.16836 -38.8712 -30.486 GPRESSAVG: 45689000 -63.0585 -11.0396 -4.71697 -12.2089 60.99 -38.8032 -3.25341 -39.771 -30.684 TIMING: 45689000 CPU: 27327.6, 0.00844043/step Wall: 27327.6, 0.00844043/step, 10.1074 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45689000 1864.3258 10327.3626 6826.6695 72.9488 -67637.5029 -644.3569 0.0000 0.0000 22110.2337 -27080.3194 312.4991 -49190.5531 -26898.5159 312.0448 30.3156 60.8596 310389.1004 -11.1818 -10.9175 PRESSURE: 45689500 -247.244 148.5 313.142 148.5 607.486 -355.065 313.142 -355.065 -440.899 GPRESSURE: 45689500 -10.1326 -35.4169 318.505 295.632 534.633 -285.993 377.918 -260.911 -513.384 PRESSAVG: 45689500 -57.1884 -12.8565 -5.05552 -12.8565 71.7935 -23.3984 -5.05552 -23.3984 32.3174 GPRESSAVG: 45689500 -57.4669 -14.1454 -4.79773 -13.583 73.8194 -23.4641 -5.67168 -23.2308 31.9688 TIMING: 45689500 CPU: 27331.8, 0.0084369/step Wall: 27331.8, 0.0084369/step, 10.102 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45689500 1890.4201 10455.2931 6814.8028 86.6241 -67377.1562 -771.0529 0.0000 0.0000 22071.8453 -26829.2237 311.9566 -48901.0691 -26653.6677 312.7975 -26.8857 3.7053 311066.8435 15.6408 16.1071 LDB: ============= START OF LOAD BALANCING ============== 27333.8 LDB: ============== END OF LOAD BALANCING =============== 27333.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27333.8 LDB: ============= START OF LOAD BALANCING ============== 27334.1 LDB: Largest compute 1400 load 0.041692 is 13.9% of average load 0.300693 LDB: Average compute 0.010228 is 3.4% of average load 0.300693 LDB: TIME 27334.1 LOAD: AVG 0.300693 MAX 0.324394 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27334.1 LOAD: AVG 0.300693 MAX 0.324394 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27334.1 LOAD: AVG 0.300693 MAX 0.317157 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27334.1 LDB: =============== DONE WITH MIGRATION ================ 27334.1 Info: useSync: 1 useProxySync: 0 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 -479.031 -227.131 -22.5385 -227.131 -348.236 132.277 -22.5385 132.277 -677.639 GPRESSURE: 45690000 -392.937 -262.668 -103.846 -233.923 -346.429 287.454 136.76 164.394 -693.229 PRESSAVG: 45690000 -66.8032 46.6986 41.4344 46.6986 51.5372 75.9701 41.4344 75.9701 -21.7841 GPRESSAVG: 45690000 -65.2661 47.7206 41.7373 47.8869 52.5555 76.7441 42.5467 75.1247 -22.3076 TIMING: 45690000 CPU: 27336, 0.00844153/step Wall: 27336, 0.00844153/step, 10.1064 hours remaining, 3875.109375 MB of memory 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 1869.0743 10418.2998 6840.9992 84.1430 -67548.1196 -720.6145 0.0000 0.0000 21854.7620 -27201.4558 308.8884 -49056.2178 -27020.6324 311.9439 -501.6354 -477.5314 311394.8137 -12.3501 -11.6727 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45690000 PRESSURE: 45690500 34.695 -186.596 -201.798 -186.596 86.536 284.58 -201.798 284.58 -284.463 GPRESSURE: 45690500 76.2941 33.3981 -329.435 -67.7176 179.649 108.646 -99.3741 237.418 -309.835 PRESSAVG: 45690500 -107.616 55.5109 24.899 55.5109 77.1885 -14.1073 24.899 -14.1073 -6.7176 GPRESSAVG: 45690500 -110.045 53.7765 24.3553 56.1873 77.8711 -14.4053 25.4583 -15.015 -6.55459 TIMING: 45690500 CPU: 27340.2, 0.00838936/step Wall: 27340.2, 0.00838936/step, 10.0428 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45690500 1853.6075 10411.1263 6805.6576 90.7776 -68108.3139 -484.9803 0.0000 0.0000 22149.1566 -27282.9685 313.0493 -49432.1252 -27102.7318 310.5846 -54.4106 -17.9640 309600.0408 -12.3818 -12.9095 PRESSURE: 45691000 -1296.65 239.515 -98.934 239.515 -616.32 405.083 -98.934 405.083 -361.333 GPRESSURE: 45691000 -1042.25 178.656 -80.2997 251.607 -729.024 297.382 -37.2385 282.755 -433.882 PRESSAVG: 45691000 -45.9575 10.819 -27.1499 10.819 21.7578 -4.94737 -27.1499 -4.94737 5.85661 GPRESSAVG: 45691000 -44.5998 8.98154 -26.9395 9.1495 21.7278 -3.77025 -29.1993 -5.66242 4.07043 TIMING: 45691000 CPU: 27344.4, 0.00841712/step Wall: 27344.4, 0.00841712/step, 10.0748 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45691000 1862.3182 10326.2732 6811.6545 91.8251 -67809.5064 -696.6618 0.0000 0.0000 21975.0600 -27439.0372 310.5886 -49414.0972 -27264.9526 309.9996 -758.1021 -735.0532 310960.0400 -6.1144 -6.2672 LDB: ============= START OF LOAD BALANCING ============== 27347.2 LDB: ============== END OF LOAD BALANCING =============== 27347.2 LDB: =============== DONE WITH MIGRATION ================ 27347.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27347.6 LDB: Largest compute 130 load 0.043380 is 14.5% of average load 0.299917 LDB: Average compute 0.010223 is 3.4% of average load 0.299917 LDB: TIME 27347.6 LOAD: AVG 0.299917 MAX 0.324007 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27347.6 LOAD: AVG 0.299917 MAX 0.324007 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27347.6 LOAD: AVG 0.299917 MAX 0.315848 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27347.6 LDB: =============== DONE WITH MIGRATION ================ 27347.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45691500 -478.064 142.34 84.4234 142.34 -788.045 -90.3641 84.4234 -90.3641 -361.387 GPRESSURE: 45691500 -540.87 -28.0981 135.301 104.322 -855.68 -78.5336 162.591 -98.8728 -232.245 PRESSAVG: 45691500 -79.4987 47.9617 -13.7124 47.9617 14.2849 -4.31777 -13.7124 -4.31777 17.2132 GPRESSAVG: 45691500 -81.7337 47.6 -15.2206 47.9203 13.5966 -5.90884 -12.3598 -2.53267 17.7604 TIMING: 45691500 CPU: 27348.6, 0.0084227/step Wall: 27348.6, 0.0084227/step, 10.0803 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45691500 1935.6652 10377.2702 6847.4376 81.8687 -67494.8007 -820.5097 0.0000 0.0000 21652.8965 -27420.1721 306.0353 -49073.0687 -27254.3015 309.9830 -542.4986 -542.9315 311798.3574 -16.0002 -16.7923 PRESSURE: 45692000 51.916 -156.61 -92.0665 -156.61 -149.236 -31.1813 -92.0665 -31.1813 27.3912 GPRESSURE: 45692000 46.7384 -124.219 -95.5876 -24.4891 -5.74324 -128.689 32.8971 90.6993 -117.381 PRESSAVG: 45692000 94.9241 55.0681 -70.0449 55.0681 -3.12243 15.8519 -70.0449 15.8519 41.3803 GPRESSAVG: 45692000 94.2319 56.6372 -69.2689 53.6071 -2.83656 15.1161 -72.1907 13.7274 40.3003 TIMING: 45692000 CPU: 27352.9, 0.00847971/step Wall: 27352.9, 0.00847971/step, 10.1474 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45692000 1793.1909 10381.0565 6834.9408 85.4971 -68017.0641 -553.1615 0.0000 0.0000 21885.4520 -27590.0883 309.3221 -49475.5403 -27417.3466 309.9347 -23.3096 -25.4621 310637.4486 44.3940 43.8985 PRESSURE: 45692500 -361.354 1.23737 561.572 1.23737 72.9683 230.853 561.572 230.853 -83.2785 GPRESSURE: 45692500 -322.528 -68.989 659.081 -87.1501 202.663 274.625 262.625 171.275 -118.811 PRESSAVG: 45692500 44.0967 47.5919 -15.2588 47.5919 -13.2197 -47.6767 -15.2588 -47.6767 19.0835 GPRESSAVG: 45692500 44.9166 46.942 -13.8276 49.4075 -15.0063 -48.9962 -18.3805 -47.2916 19.4773 TIMING: 45692500 CPU: 27357.1, 0.00845851/step Wall: 27357.1, 0.00845851/step, 10.1208 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45692500 1873.5893 10229.2524 6843.2249 82.0872 -67596.9867 -692.2778 0.0000 0.0000 21938.4056 -27322.7053 310.0706 -49261.1109 -27155.4722 309.1900 -123.8879 -79.5588 311961.4633 16.6535 16.4625 LDB: ============= START OF LOAD BALANCING ============== 27360.8 LDB: ============== END OF LOAD BALANCING =============== 27360.8 LDB: =============== DONE WITH MIGRATION ================ 27360.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27361.1 LDB: Largest compute 130 load 0.043192 is 14.4% of average load 0.299977 LDB: Average compute 0.010236 is 3.4% of average load 0.299977 LDB: TIME 27361.1 LOAD: AVG 0.299977 MAX 0.318586 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27361.1 LOAD: AVG 0.299977 MAX 0.318586 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27361.1 LOAD: AVG 0.299977 MAX 0.316462 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27361.1 LDB: =============== DONE WITH MIGRATION ================ 27361.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45693000 334.718 -337.883 -249.68 -337.883 567.65 -246.003 -249.68 -246.003 326.448 GPRESSURE: 45693000 423.459 -300.666 -136.127 -440.12 551.079 -357.478 -304.473 -143.91 318.872 PRESSAVG: 45693000 -14.7392 3.6791 22.0467 3.6791 -26.6128 -32.2998 22.0467 -32.2998 17.7369 GPRESSAVG: 45693000 -15.4058 1.52681 20.5613 6.18662 -26.6243 -32.6144 22.898 -32.5277 18.1386 TIMING: 45693000 CPU: 27361.3, 0.00842803/step Wall: 27361.3, 0.00842803/step, 10.0832 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45693000 1841.9380 10313.2753 6775.7898 96.3231 -67943.5179 -450.9780 0.0000 0.0000 21772.8172 -27594.3525 307.7302 -49367.1697 -27425.2526 310.2044 409.6055 431.1367 309898.4943 -7.8717 -7.9638 PRESSURE: 45693500 -331.706 -19.3031 -33.7961 -19.3031 -163.796 -119.429 -33.7961 -119.429 -11.4831 GPRESSURE: 45693500 -295.89 -10.6456 -150.642 135.401 -67.3647 -88.9799 296.942 74.0933 -87.4853 PRESSAVG: 45693500 -8.54208 63.3243 -10.64 63.3243 72.9512 1.13783 -10.64 1.13783 12.1888 GPRESSAVG: 45693500 -9.61844 63.4557 -10.4971 63.7347 72.7526 2.02931 -10.5209 1.24553 11.0999 TIMING: 45693500 CPU: 27365.6, 0.00845738/step Wall: 27365.6, 0.00845738/step, 10.1171 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45693500 1832.8582 10280.1425 6843.6463 86.6254 -67830.2451 -712.8377 0.0000 0.0000 21979.9241 -27519.8863 310.6574 -49499.8104 -27339.7933 308.5088 -168.9951 -150.2466 310347.1930 25.5326 24.7447 PRESSURE: 45694000 -88.8291 336.58 -35.7926 336.58 -657.265 -270.787 -35.7926 -270.787 408.351 GPRESSURE: 45694000 -231.292 293.309 -115.663 282.11 -570.749 -495.998 -15.4167 -121.733 523.874 PRESSAVG: 45694000 -16.6126 76.1449 -6.23391 76.1449 -5.28637 41.1975 -6.23391 41.1975 -15.1951 GPRESSAVG: 45694000 -16.4428 75.3773 -4.98262 75.7557 -5.6167 39.732 -4.87062 41.4534 -13.8337 TIMING: 45694000 CPU: 27369.8, 0.008428/step Wall: 27369.8, 0.008428/step, 10.0808 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45694000 1880.2972 10277.7551 6822.6223 87.6345 -67562.0094 -861.9310 0.0000 0.0000 22019.4349 -27336.1964 311.2158 -49355.6313 -27161.9463 309.6800 -112.5809 -92.7220 310936.2040 -12.3647 -11.9644 LDB: ============= START OF LOAD BALANCING ============== 27374.3 LDB: ============== END OF LOAD BALANCING =============== 27374.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27374.3 LDB: ============= START OF LOAD BALANCING ============== 27374.6 LDB: Largest compute 3196 load 0.042804 is 14.3% of average load 0.299676 LDB: Average compute 0.010207 is 3.4% of average load 0.299676 LDB: TIME 27374.6 LOAD: AVG 0.299676 MAX 0.32413 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27374.6 LOAD: AVG 0.299676 MAX 0.32413 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27374.6 LOAD: AVG 0.299676 MAX 0.316059 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27374.6 LDB: =============== DONE WITH MIGRATION ================ 27374.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45694500 -8.07572 151.277 1.45264 151.277 53.6599 388.623 1.45264 388.623 -175.349 GPRESSURE: 45694500 -99.5992 176.247 -94.4416 57.5676 223.346 391.875 -314.976 299.375 -252.598 PRESSAVG: 45694500 10.4531 34.1413 -34.8899 34.1413 -9.62487 55.0268 -34.8899 55.0268 46.2129 GPRESSAVG: 45694500 9.62356 32.1956 -32.9362 33.7095 -11.1528 56.208 -36.616 53.5661 45.4677 TIMING: 45694500 CPU: 27374, 0.00846949/step Wall: 27374, 0.00846949/step, 10.1293 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45694500 1885.4121 10414.1152 6784.8399 77.7598 -67674.4280 -552.0870 0.0000 0.0000 22021.4818 -27042.9062 311.2448 -49064.3880 -26863.2476 311.3209 -43.2548 -42.9506 311769.5829 15.6804 14.6462 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: 45695000 -32.2386 12.4892 -177.795 12.4892 -379.98 -435.178 -177.795 -435.178 -398.598 GPRESSURE: 45695000 4.96026 -15.7829 -128.708 52.3598 -261.675 -450.708 -170.918 -384.971 -521.815 PRESSAVG: 45695000 -6.21166 -17.9248 -26.6004 -17.9248 3.78046 -15.2772 -26.6004 -15.2772 -3.94091 GPRESSAVG: 45695000 -5.115 -17.3427 -25.0368 -16.5652 4.08239 -13.9163 -26.1399 -15.8756 -4.74113 TIMING: 45695000 CPU: 27378.2, 0.00844973/step Wall: 27378.2, 0.00844973/step, 10.1045 hours remaining, 3875.109375 MB of memory 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 1878.3421 10343.5319 6822.4873 70.0464 -67970.3931 -516.7389 0.0000 0.0000 22004.7449 -27367.9792 311.0082 -49372.7241 -27197.9957 310.5297 -270.2723 -259.5099 311357.7587 -2.1240 -1.9246 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45695000 PRESSURE: 45695500 224.751 -182.263 267.399 -182.263 -154.634 -506.92 267.399 -506.92 -314.765 GPRESSURE: 45695500 237.254 -80.004 231.785 -8.22973 43.6372 -329.941 261.338 -440.567 -532.845 PRESSAVG: 45695500 41.1636 39.4319 -16.2537 39.4319 -69.0424 6.17562 -16.2537 6.17562 10.3764 GPRESSAVG: 45695500 39.7367 40.3591 -17.7471 40.7857 -67.6983 5.34496 -16.8187 6.84013 10.4818 TIMING: 45695500 CPU: 27382.4, 0.00842489/step Wall: 27382.4, 0.00842489/step, 10.0736 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45695500 1876.5957 10508.2745 6853.2855 84.0779 -67787.2503 -661.0142 0.0000 0.0000 21930.9816 -27195.0494 309.9656 -49126.0310 -27020.8365 310.8482 -81.5494 -83.9848 312276.4186 -5.8341 -5.8266 LDB: ============= START OF LOAD BALANCING ============== 27387.8 LDB: ============== END OF LOAD BALANCING =============== 27387.8 LDB: =============== DONE WITH MIGRATION ================ 27387.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27388.1 LDB: Largest compute 103 load 0.042959 is 14.3% of average load 0.300761 LDB: Average compute 0.010249 is 3.4% of average load 0.300761 LDB: TIME 27388.1 LOAD: AVG 0.300761 MAX 0.324917 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27388.1 LOAD: AVG 0.300761 MAX 0.324917 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27388.1 LOAD: AVG 0.300761 MAX 0.316945 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27388.1 LDB: =============== DONE WITH MIGRATION ================ 27388.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45696000 -59.6946 -176.232 -13.504 -176.232 5.09324 -119.036 -13.504 -119.036 -129.414 GPRESSURE: 45696000 24.1192 -44.3544 7.67142 -65.6954 21.2573 -134.056 -110.99 -92.3031 -111.405 PRESSAVG: 45696000 10.0547 -5.67209 -32.4134 -5.67209 33.9107 -23.305 -32.4134 -23.305 19.7967 GPRESSAVG: 45696000 9.53474 -7.10148 -30.52 -2.94989 32.5297 -22.5857 -33.5285 -23.6588 21.3908 TIMING: 45696000 CPU: 27386.7, 0.00847429/step Wall: 27386.7, 0.00847429/step, 10.1315 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45696000 1882.0170 10228.7604 6857.3812 84.6535 -67852.4214 -548.6417 0.0000 0.0000 21876.7678 -27471.4833 309.1994 -49348.2511 -27298.3790 310.8147 -61.3385 -22.0096 311194.3015 21.2540 21.1518 PRESSURE: 45696500 213.58 219.261 -168.03 219.261 -324.522 -345.353 -168.03 -345.353 -253.011 GPRESSURE: 45696500 156.844 297.985 -154.57 146.225 -108.43 -319.652 -196.765 -281.507 -286.941 PRESSAVG: 45696500 -14.0013 -11.8391 -67.0883 -11.8391 -33.39 -47.9248 -67.0883 -47.9248 11.3886 GPRESSAVG: 45696500 -15.3001 -12.6744 -66.6905 -11.3802 -32.7934 -49.0261 -67.1178 -45.6591 11.6495 TIMING: 45696500 CPU: 27390.9, 0.00836895/step Wall: 27390.9, 0.00836895/step, 10.0044 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45696500 1869.8298 10479.4693 6850.3492 88.8984 -67830.6525 -507.0082 0.0000 0.0000 21999.5803 -27049.5336 310.9352 -49049.1139 -26879.7823 311.5089 -121.3179 -79.5090 312588.6439 -12.0009 -12.1480 PRESSURE: 45697000 344.806 -286.822 -59.3667 -286.822 179.257 73.9585 -59.3667 73.9585 367.839 GPRESSURE: 45697000 165.994 -384.256 -158.292 -237.987 320.313 135.447 -137.098 -3.18789 455.258 PRESSAVG: 45697000 29.7916 1.14297 0.771639 1.14297 29.4061 20.1205 0.771639 20.1205 49.1296 GPRESSAVG: 45697000 30.3037 2.21791 0.812842 1.52424 28.9352 21.0225 0.766869 20.3644 48.2482 TIMING: 45697000 CPU: 27395.1, 0.00840653/step Wall: 27395.1, 0.00840653/step, 10.0481 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45697000 1866.7929 10361.2775 6860.8505 78.5592 -67653.6055 -709.6143 0.0000 0.0000 21879.7923 -27315.9474 309.2422 -49195.7396 -27140.5342 311.1242 297.3007 313.8547 310867.6012 36.1091 35.8290 PRESSURE: 45697500 -145.781 197.82 150.201 197.82 -535.014 157.15 150.201 157.15 154.759 GPRESSURE: 45697500 -34.4605 165.702 261.77 96.2857 -438.999 191.431 54.9968 236.947 -33.1349 PRESSAVG: 45697500 90.9389 -51.0794 -68.5706 -51.0794 -15.2116 42.203 -68.5706 42.203 -22.501 GPRESSAVG: 45697500 89.0345 -49.9235 -69.4632 -51.9776 -16.0121 40.3523 -67.2188 44.227 -22.7384 TIMING: 45697500 CPU: 27399.3, 0.00842993/step Wall: 27399.3, 0.00842993/step, 10.0749 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45697500 1884.9382 10372.1368 6923.4953 78.6888 -67915.8476 -454.3643 0.0000 0.0000 21953.8410 -27157.1118 310.2887 -49110.9528 -26987.9693 310.3908 -175.3452 -168.8648 311884.0321 17.7421 16.7613 LDB: ============= START OF LOAD BALANCING ============== 27401.2 LDB: ============== END OF LOAD BALANCING =============== 27401.2 LDB: =============== DONE WITH MIGRATION ================ 27401.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27401.6 LDB: Largest compute 140 load 0.041690 is 13.8% of average load 0.301274 LDB: Average compute 0.010223 is 3.4% of average load 0.301274 LDB: TIME 27401.6 LOAD: AVG 0.301274 MAX 0.323788 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27401.6 LOAD: AVG 0.301274 MAX 0.323788 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27401.6 LOAD: AVG 0.301274 MAX 0.317816 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27401.6 LDB: =============== DONE WITH MIGRATION ================ 27401.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45698000 -296.135 410.586 -176.614 410.586 -78.5984 346.56 -176.614 346.56 932.301 GPRESSURE: 45698000 -172.351 342.335 -81.2291 286.412 16.9617 260.229 -208.476 375.324 792.023 PRESSAVG: 45698000 -18.7847 -28.6038 -25.1283 -28.6038 11.5779 27.3402 -25.1283 27.3402 -16.313 GPRESSAVG: 45698000 -19.6425 -27.8544 -24.8085 -29.0502 11.5983 27.7916 -25.373 25.3534 -17.0187 TIMING: 45698000 CPU: 27403.5, 0.0084559/step Wall: 27403.5, 0.00845591/step, 10.1048 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45698000 1874.9947 10345.0220 6840.2701 90.3484 -67838.7131 -609.0900 0.0000 0.0000 21735.8758 -27561.2921 307.2081 -49297.1679 -27392.9405 309.9271 185.8559 212.2111 310310.1869 -7.8399 -8.3543 PRESSURE: 45698500 -267.061 275.939 207.552 275.939 -397.365 131.829 207.552 131.829 -702.804 GPRESSURE: 45698500 -280.332 204.933 304.246 478.65 -378.358 168.754 17.4335 195.307 -594.76 PRESSAVG: 45698500 -8.33837 -60.5726 -19.8998 -60.5726 -1.38508 43.5505 -19.8998 43.5505 -16.1754 GPRESSAVG: 45698500 -8.18247 -59.5098 -18.4011 -61.4436 0.457892 43.2515 -19.7954 44.1674 -16.7588 TIMING: 45698500 CPU: 27407.7, 0.00841898/step Wall: 27407.7, 0.00841898/step, 10.0595 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45698500 1869.3764 10343.8781 6809.2169 86.4373 -67947.4451 -556.7564 0.0000 0.0000 21930.2567 -27465.0360 309.9554 -49395.2928 -27293.4985 308.7212 -455.7434 -417.8170 311865.6350 -8.6329 -8.1611 PRESSURE: 45699000 201.122 -344.744 -59.2905 -344.744 445.66 -3.06729 -59.2905 -3.06729 152.339 GPRESSURE: 45699000 401.553 -267.179 160.87 -422.776 301.646 -38.4185 -1.30513 80.895 141.079 PRESSAVG: 45699000 77.7628 13.9914 -89.5008 13.9914 -62.2562 -14.8547 -89.5008 -14.8547 14.6279 GPRESSAVG: 45699000 75.9754 14.2413 -87.4006 15.1976 -62.9815 -13.1431 -93.7822 -16.0075 15.3383 TIMING: 45699000 CPU: 27411.9, 0.00841564/step Wall: 27411.9, 0.00841564/step, 10.0544 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45699000 1899.2084 10186.3126 6808.3515 88.8036 -67913.4684 -441.2111 0.0000 0.0000 21896.3218 -27475.6815 309.4758 -49372.0033 -27301.3483 308.9560 266.3736 281.4261 310812.2114 10.0448 9.4441 LDB: ============= START OF LOAD BALANCING ============== 27414.7 LDB: ============== END OF LOAD BALANCING =============== 27414.7 LDB: =============== DONE WITH MIGRATION ================ 27414.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27415.1 LDB: Largest compute 2961 load 0.043822 is 14.7% of average load 0.299125 LDB: Average compute 0.010215 is 3.4% of average load 0.299125 LDB: TIME 27415.1 LOAD: AVG 0.299125 MAX 0.322901 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27415.1 LOAD: AVG 0.299125 MAX 0.322901 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27415.1 LOAD: AVG 0.299125 MAX 0.315434 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27415.1 LDB: =============== DONE WITH MIGRATION ================ 27415.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45699500 29.7094 -87.3891 -364.699 -87.3891 364.601 -131.744 -364.699 -131.744 264.103 GPRESSURE: 45699500 108.099 -22.5613 -44.6242 -84.7457 399.555 -41.9392 -455.652 -97.2959 260.223 PRESSAVG: 45699500 39.8813 -32.1648 -56.9075 -32.1648 -27.4725 -36.8148 -56.9075 -36.8148 -2.63823 GPRESSAVG: 45699500 39.7351 -31.208 -58.2634 -36.5653 -25.9204 -36.4553 -52.9978 -37.5205 -3.82099 TIMING: 45699500 CPU: 27416.1, 0.00841679/step Wall: 27416.1, 0.00841678/step, 10.0546 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45699500 1773.3512 10384.2723 6808.1176 80.7373 -67797.6373 -657.6636 0.0000 0.0000 22045.5371 -27363.2855 311.5847 -49408.8225 -27189.6019 309.7569 219.4712 255.9590 311374.1198 3.2568 3.3312 WRITING COORDINATES TO DCD FILE AT STEP 45700000 WRITING COORDINATES TO RESTART FILE AT STEP 45700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45700000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45700000 -434.752 329.61 30.5909 329.61 -253.335 -313.046 30.5909 -313.046 218.766 GPRESSURE: 45700000 -409.047 48.9548 18.8156 340.256 -196.987 -234.253 -57.7154 -296.073 191.647 PRESSAVG: 45700000 49.1587 -42.0381 -10.6754 -42.0381 27.055 22.2415 -10.6754 22.2415 -10.4913 GPRESSAVG: 45700000 49.9644 -46.3545 -11.4181 -41.7197 24.1869 22.5063 -8.50532 21.8532 -9.62852 TIMING: 45700000 CPU: 27420.4, 0.00851673/step Wall: 27420.4, 0.00851673/step, 10.1728 hours remaining, 3875.109375 MB of memory 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 1861.3222 10316.8480 6878.7501 86.2545 -67894.4096 -513.2326 0.0000 0.0000 21886.2347 -27378.2327 309.3332 -49264.4674 -27200.6746 309.0894 -156.4405 -138.1292 312271.7339 21.9075 21.5076 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45700000 PRESSURE: 45700500 -397.351 -137.084 171.388 -137.084 -352.493 85.5536 171.388 85.5536 194.743 GPRESSURE: 45700500 -351.663 -450.706 176.345 -356.751 -241.116 -1.83137 7.02781 101.203 57.7953 PRESSAVG: 45700500 6.93322 -22.2158 -5.63178 -22.2158 -4.84173 -0.0308108 -5.63178 -0.0308108 -2.72936 GPRESSAVG: 45700500 7.62376 -19.4851 -5.48703 -22.2449 -2.45354 0.239381 -5.8433 2.15006 -2.26661 TIMING: 45700500 CPU: 27424.7, 0.00859206/step Wall: 27424.7, 0.00859206/step, 10.2615 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45700500 1873.9212 10381.3248 6891.2835 84.3207 -67897.5573 -546.9955 0.0000 0.0000 21865.5582 -27348.1445 309.0410 -49213.7027 -27172.8923 310.4384 -185.0338 -178.3277 312333.9339 -0.2126 0.9679 LDB: ============= START OF LOAD BALANCING ============== 27428.4 LDB: ============== END OF LOAD BALANCING =============== 27428.4 LDB: =============== DONE WITH MIGRATION ================ 27428.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27428.7 LDB: Largest compute 1114 load 0.042277 is 14.1% of average load 0.300395 LDB: Average compute 0.010249 is 3.4% of average load 0.300395 LDB: TIME 27428.7 LOAD: AVG 0.300395 MAX 0.325172 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27428.7 LOAD: AVG 0.300395 MAX 0.325172 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27428.7 LOAD: AVG 0.300395 MAX 0.316884 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27428.7 LDB: =============== DONE WITH MIGRATION ================ 27428.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45701000 -106.405 -47.0348 464.53 -47.0348 -192.639 200.003 464.53 200.003 168.138 GPRESSURE: 45701000 -84.2584 50.2241 533.122 -254.611 -221.236 220.135 344.202 209.363 231.246 PRESSAVG: 45701000 30.3947 -17.6923 21.0694 -17.6923 -84.7464 55.5017 21.0694 55.5017 17.8634 GPRESSAVG: 45701000 31.3901 -17.715 20.2463 -15.7895 -85.0744 54.76 19.7351 57.1721 18.0995 TIMING: 45701000 CPU: 27428.9, 0.00848772/step Wall: 27428.9, 0.00848772/step, 10.1358 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45701000 1896.6036 10371.2144 6838.3826 103.5517 -67649.0738 -521.3619 0.0000 0.0000 21928.2813 -27032.4020 309.9275 -48960.6833 -26864.3698 310.3620 -43.6354 -24.7494 311320.2035 -12.1628 -11.8616 PRESSURE: 45701500 -292.168 203.985 195.029 203.985 -173.085 -346.239 195.029 -346.239 287.544 GPRESSURE: 45701500 -21.0826 157.629 147.469 42.07 -268.755 -363.435 335.299 -427.635 251.755 PRESSAVG: 45701500 -6.86567 16.5491 -5.11822 16.5491 -32.6721 29.7152 -5.11822 29.7152 -9.74815 GPRESSAVG: 45701500 -5.90811 17.3375 -3.85288 15.7722 -33.5274 33.7771 -6.79244 29.7153 -10.2527 TIMING: 45701500 CPU: 27433.2, 0.0084696/step Wall: 27433.2, 0.0084696/step, 10.1129 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45701500 1928.6535 10371.2131 6840.0192 79.3030 -67847.6261 -558.2493 0.0000 0.0000 22180.8497 -27005.8369 313.4972 -49186.6866 -26828.7695 311.8068 -59.2364 -12.6940 311205.1147 -16.4286 -16.5627 PRESSURE: 45702000 -217.125 -166.692 -208.19 -166.692 241.388 131.156 -208.19 131.156 33.3861 GPRESSURE: 45702000 -47.3661 -89.7892 -206.511 -52.6337 223.092 41.3264 -159.378 51.0653 -104.341 PRESSAVG: 45702000 -9.68286 -8.04079 -7.48309 -8.04079 -77.2468 34.479 -7.48309 34.479 -3.97941 GPRESSAVG: 45702000 -10.4971 -8.60641 -8.07634 -6.80111 -73.5876 33.5127 -7.46177 34.7284 -5.43929 TIMING: 45702000 CPU: 27437.4, 0.00841917/step Wall: 27437.4, 0.00841917/step, 10.0515 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45702000 1868.2170 10288.3405 6825.0768 78.4732 -68124.3690 -421.2672 0.0000 0.0000 22053.1774 -27432.3512 311.6927 -49485.5287 -27257.8920 310.7070 19.2163 23.7947 309470.2770 -30.3030 -29.8413 LDB: ============= START OF LOAD BALANCING ============== 27441.9 LDB: ============== END OF LOAD BALANCING =============== 27441.9 LDB: =============== DONE WITH MIGRATION ================ 27441.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27442.2 LDB: Largest compute 3196 load 0.043842 is 14.6% of average load 0.300394 LDB: Average compute 0.010260 is 3.4% of average load 0.300394 LDB: TIME 27442.2 LOAD: AVG 0.300394 MAX 0.326254 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27442.2 LOAD: AVG 0.300394 MAX 0.326254 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27442.2 LOAD: AVG 0.300394 MAX 0.316771 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27442.2 LDB: =============== DONE WITH MIGRATION ================ 27442.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45702500 32.8456 -150.358 -31.7935 -150.358 520.48 -290.581 -31.7935 -290.581 -188.037 GPRESSURE: 45702500 100.824 -49.5158 20.9565 -226.027 453.905 -48.2236 -161.979 -127.239 -107.525 PRESSAVG: 45702500 0.893587 -39.2246 -6.52725 -39.2246 -4.96318 78.7924 -6.52725 78.7924 -6.94025 GPRESSAVG: 45702500 -0.640995 -38.5591 -6.22858 -38.8478 -3.11334 79.1503 -7.66129 77.0505 -6.66285 TIMING: 45702500 CPU: 27441.6, 0.008479/step Wall: 27441.6, 0.008479/step, 10.1218 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45702500 1858.0417 10422.6640 6756.5122 82.2244 -67824.7104 -513.3275 0.0000 0.0000 21854.5263 -27364.0694 308.8851 -49218.5957 -27187.5697 309.6347 121.7628 149.0678 309393.8554 -3.6699 -3.4724 PRESSURE: 45703000 -47.7483 -341.601 -123.161 -341.601 -280.442 211.471 -123.161 211.471 59.6468 GPRESSURE: 45703000 -8.0209 -227.508 -47.446 -326.992 -257.856 441.515 -164.201 185.007 72.0509 PRESSAVG: 45703000 46.0889 -15.0078 -14.5881 -15.0078 -24.4354 13.5964 -14.5881 13.5964 14.5534 GPRESSAVG: 45703000 47.6958 -15.2191 -14.5107 -17.1824 -22.6061 11.3511 -12.277 12.9154 13.3232 TIMING: 45703000 CPU: 27445.8, 0.00844816/step Wall: 27445.8, 0.00844816/step, 10.0838 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45703000 1919.9076 10275.7802 6868.9855 78.8981 -67761.7459 -547.6314 0.0000 0.0000 21861.8677 -27303.9383 308.9888 -49165.8060 -27135.6033 309.6345 -89.5146 -64.6087 311968.5056 12.0690 12.8043 PRESSURE: 45703500 160.005 -41.0909 5.48956 -41.0909 -169.13 247.048 5.48956 247.048 524.812 GPRESSURE: 45703500 99.9357 -180.555 -9.09603 46.3659 -147.217 224.936 -120.435 213.74 578.882 PRESSAVG: 45703500 -10.124 -72.3103 -5.41984 -72.3103 -29.8801 57.0827 -5.41984 57.0827 5.74598 GPRESSAVG: 45703500 -9.83735 -71.3682 -5.29042 -73.4096 -29.9094 56.8061 -5.22558 55.7932 6.11303 TIMING: 45703500 CPU: 27450.1, 0.00843969/step Wall: 27450.1, 0.00843969/step, 10.0725 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45703500 1852.9191 10399.2503 6784.3791 92.4680 -67869.9044 -532.6934 0.0000 0.0000 22019.5156 -27254.0657 311.2170 -49273.5813 -27076.5807 310.5562 171.8955 177.2000 311687.9778 -11.4194 -11.2112 LDB: ============= START OF LOAD BALANCING ============== 27455.4 LDB: ============== END OF LOAD BALANCING =============== 27455.4 LDB: =============== DONE WITH MIGRATION ================ 27455.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27455.8 LDB: Largest compute 2961 load 0.043263 is 14.4% of average load 0.300134 LDB: Average compute 0.010247 is 3.4% of average load 0.300134 LDB: TIME 27455.8 LOAD: AVG 0.300134 MAX 0.323471 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27455.8 LOAD: AVG 0.300134 MAX 0.323471 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27455.8 LOAD: AVG 0.300134 MAX 0.316631 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27455.8 LDB: =============== DONE WITH MIGRATION ================ 27455.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45704000 439.388 -23.2979 380.546 -23.2979 28.521 24.9314 380.546 24.9314 435.632 GPRESSURE: 45704000 379.438 -63.7542 193.047 44.2337 112.91 -42.5173 347.994 -92.6972 410.955 PRESSAVG: 45704000 53.039 -90.3673 -5.3299 -90.3673 -25.8636 7.41525 -5.3299 7.41525 -24.8396 GPRESSAVG: 45704000 53.3144 -89.8046 -5.80355 -90.7997 -26.0493 7.65426 -7.54352 8.01213 -23.4893 TIMING: 45704000 CPU: 27454.3, 0.00857457/step Wall: 27454.3, 0.00857457/step, 10.2323 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45704000 1823.1006 10397.5821 6817.5302 75.9135 -68134.2670 -438.2263 0.0000 0.0000 21920.2650 -27538.1020 309.8142 -49458.3669 -27360.5672 310.6550 301.1804 301.1009 309320.2149 0.7786 1.2586 PRESSURE: 45704500 -201.833 279.522 -378.723 279.522 -128.684 -214.765 -378.723 -214.765 -258.659 GPRESSURE: 45704500 -309.937 321.066 -439.886 5.80058 52.7396 -94.4928 -186.682 -234.424 -298.923 PRESSAVG: 45704500 45.7663 11.6192 -7.5991 11.6192 2.71751 23.0535 -7.5991 23.0535 -9.62616 GPRESSAVG: 45704500 44.6388 12.8731 -4.561 11.441 2.48192 21.7757 -9.47676 22.6794 -9.62376 TIMING: 45704500 CPU: 27458.6, 0.00850347/step Wall: 27458.6, 0.00850347/step, 10.1463 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45704500 1838.1666 10274.6700 6836.4238 92.3866 -68087.2225 -633.6440 0.0000 0.0000 21850.2834 -27828.9361 308.8251 -49679.2195 -27653.3913 308.6215 -196.3918 -185.3735 309110.8413 12.9526 12.4990 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 186.236 35.839 -233.466 35.839 -191.595 -99.3449 -233.466 -99.3449 -479.322 GPRESSURE: 45705000 80.0694 -0.208331 -268.179 69.731 -148.814 5.58835 -48.183 -313.738 -380.519 PRESSAVG: 45705000 -13.5999 32.421 4.97683 32.421 16.1815 40.2973 4.97683 40.2973 -7.42891 GPRESSAVG: 45705000 -14.5212 32.6639 5.14133 33.0008 15.4503 42.1711 5.9722 39.9127 -6.0375 TIMING: 45705000 CPU: 27462.8, 0.00851012/step Wall: 27462.8, 0.00851012/step, 10.153 hours remaining, 3875.109375 MB of memory 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 1897.5784 10335.2231 6835.3664 84.8712 -68061.2397 -482.3485 0.0000 0.0000 21797.5339 -27593.0152 308.0795 -49390.5490 -27429.1522 309.0496 -161.5601 -149.7544 309054.5302 -1.6158 -1.7028 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45705000 PRESSURE: 45705500 -60.7951 246.665 463.633 246.665 188.65 -14.8028 463.633 -14.8028 213.214 GPRESSURE: 45705500 14.2887 202.126 468.813 84.8426 68.3203 135.535 454.965 137.315 267.413 PRESSAVG: 45705500 28.7638 64.0718 54.0373 64.0718 -15.6098 24.0002 54.0373 24.0002 -29.0639 GPRESSAVG: 45705500 27.5794 62.8507 54.3271 63.449 -15.6666 23.1296 53.9165 23.2971 -30.2311 TIMING: 45705500 CPU: 27467.1, 0.00849944/step Wall: 27467.1, 0.00849944/step, 10.1391 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45705500 1891.1225 10446.2396 6824.8763 78.6210 -68121.5238 -548.4266 0.0000 0.0000 22030.3433 -27398.7477 311.3700 -49429.0910 -27224.1534 310.0791 113.6896 116.6740 309445.0795 -5.3033 -6.1061 LDB: ============= START OF LOAD BALANCING ============== 27469.1 LDB: ============== END OF LOAD BALANCING =============== 27469.1 LDB: =============== DONE WITH MIGRATION ================ 27469.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27469.4 LDB: Largest compute 128 load 0.043178 is 14.4% of average load 0.300838 LDB: Average compute 0.010280 is 3.4% of average load 0.300838 LDB: TIME 27469.4 LOAD: AVG 0.300838 MAX 0.329265 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27469.4 LOAD: AVG 0.300838 MAX 0.329265 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27469.4 LOAD: AVG 0.300838 MAX 0.317169 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27469.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27469.4 PRESSURE: 45706000 43.3679 190.33 67.6853 190.33 -396.923 281.474 67.6853 281.474 722.087 GPRESSURE: 45706000 69.8706 47.5143 124.131 6.7147 -380.596 237.555 228.103 306.427 779.528 PRESSAVG: 45706000 31.1833 -33.3478 30.4926 -33.3478 43.028 45.1837 30.4926 45.1837 13.255 GPRESSAVG: 45706000 29.6556 -34.1207 27.6712 -31.9462 43.7829 44.753 29.2672 45.1957 13.1688 TIMING: 45706000 CPU: 27471.4, 0.00850952/step Wall: 27471.4, 0.00850952/step, 10.15 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45706000 1771.7064 10396.8864 6892.2447 88.3319 -67902.1737 -729.1334 0.0000 0.0000 21979.7409 -27502.3968 310.6548 -49482.1377 -27325.4934 311.4093 122.8438 156.2677 309165.0008 29.1555 28.8691 PRESSURE: 45706500 37.6059 -296.496 -196.679 -296.496 119.412 203.165 -196.679 203.165 -569.934 GPRESSURE: 45706500 97.2393 -383.728 -255.41 -145.004 -7.77928 342.064 51.1266 443.47 -450.744 PRESSAVG: 45706500 -3.82592 16.9959 -45.7837 16.9959 -46.635 42.1511 -45.7837 42.1511 22.1334 GPRESSAVG: 45706500 -3.18895 15.2916 -44.9103 17.3586 -45.8637 40.8576 -45.9962 44.2454 23.0711 TIMING: 45706500 CPU: 27475.6, 0.00845609/step Wall: 27475.6, 0.00845609/step, 10.0851 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45706500 1872.4372 10358.2866 6834.5393 67.7507 -67579.7738 -635.4563 0.0000 0.0000 21997.6118 -27084.6046 310.9074 -49082.2164 -26902.0165 311.6374 -137.6386 -120.4278 311231.6075 -9.4425 -8.6605 PRESSURE: 45707000 -551.116 -392.09 309.826 -392.09 -194.799 -128.636 309.826 -128.636 -220.838 GPRESSURE: 45707000 -417.547 -289.959 499.435 -352.716 -380.087 -88.17 138.928 -33.856 -108.612 PRESSAVG: 45707000 -65.0258 -91.6848 23.0381 -91.6848 7.26811 -66.6681 23.0381 -66.6681 16.5886 GPRESSAVG: 45707000 -64.3622 -87.2579 22.7416 -92.6643 7.57684 -67.754 23.1075 -66.3006 16.6468 TIMING: 45707000 CPU: 27479.8, 0.00847573/step Wall: 27479.8, 0.00847573/step, 10.1073 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45707000 1814.6033 10423.3320 6829.2183 81.1266 -67525.5202 -816.0160 0.0000 0.0000 21915.0644 -27278.1917 309.7407 -49193.2561 -27109.3590 311.2192 -322.2510 -302.0820 310254.2059 -13.7230 -13.3795 LDB: ============= START OF LOAD BALANCING ============== 27482.6 LDB: ============== END OF LOAD BALANCING =============== 27482.6 LDB: =============== DONE WITH MIGRATION ================ 27482.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27483 LDB: Largest compute 1532 load 0.041649 is 13.7% of average load 0.302980 LDB: Average compute 0.010339 is 3.4% of average load 0.302980 LDB: TIME 27483 LOAD: AVG 0.30298 MAX 0.328215 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27483 LOAD: AVG 0.30298 MAX 0.328215 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27483 LOAD: AVG 0.30298 MAX 0.319309 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27483 LDB: =============== DONE WITH MIGRATION ================ 27483 Info: useSync: 1 useProxySync: 0 PRESSURE: 45707500 -390.728 249.166 -128.736 249.166 -418.686 200.01 -128.736 200.01 780.662 GPRESSURE: 45707500 -344.991 179.481 -91.2407 213.852 -264.658 461.779 -25.8398 86.5572 581.942 PRESSAVG: 45707500 3.9083 -5.2831 -13.2351 -5.2831 -98.4333 -20.448 -13.2351 -20.448 -23.0836 GPRESSAVG: 45707500 3.72041 -6.39966 -12.7873 -3.28189 -98.5837 -18.2586 -13.1729 -19.5964 -23.0635 TIMING: 45707500 CPU: 27484.1, 0.00846446/step Wall: 27484.1, 0.00846446/step, 10.0927 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45707500 1878.2359 10326.7842 6855.1736 74.5974 -67945.4219 -596.2418 0.0000 0.0000 21851.7450 -27555.1274 308.8457 -49406.8724 -27382.7465 310.0383 -9.5839 -9.2352 309648.1918 -39.2029 -39.3090 PRESSURE: 45708000 -35.9409 618.095 185.303 618.095 -347.353 -123.883 185.303 -123.883 189.706 GPRESSURE: 45708000 32.8404 537.507 103.767 508.893 -234.263 -157.86 158.523 -71.1869 51.0334 PRESSAVG: 45708000 105.722 34.6775 -21.2698 34.6775 -100.362 68.7132 -21.2698 68.7132 6.31996 GPRESSAVG: 45708000 107.464 36.2628 -21.3255 33.8098 -100.085 67.342 -22.7962 70.7295 6.96949 TIMING: 45708000 CPU: 27488.2, 0.00838532/step Wall: 27488.2, 0.00838532/step, 9.99717 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45708000 1858.5768 10419.4190 6857.4083 79.5534 -68046.2970 -532.8850 0.0000 0.0000 21859.3628 -27504.8617 308.9534 -49364.2245 -27338.4496 309.7252 -64.5295 -50.1298 311222.5314 3.8931 4.7828 PRESSURE: 45708500 158.001 -114.539 -94.0409 -114.539 -55.1572 211.911 -94.0409 211.911 578.839 GPRESSURE: 45708500 201.586 -146.561 -31.5054 -204.504 -100.198 227.74 46.7535 345.124 572.227 PRESSAVG: 45708500 124.137 -48.9408 -18.7705 -48.9408 -117.16 62.9675 -18.7705 62.9675 16.7797 GPRESSAVG: 45708500 122.94 -51.9194 -19.2621 -47.381 -116.48 62.7005 -17.9888 62.8544 17.1539 TIMING: 45708500 CPU: 27492.5, 0.00845172/step Wall: 27492.5, 0.00845172/step, 10.0752 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45708500 1874.4040 10329.3836 6875.2975 85.9244 -67983.1452 -521.3451 0.0000 0.0000 21832.1542 -27507.3266 308.5689 -49339.4808 -27337.0003 309.4138 227.2277 224.5381 310858.0430 7.9190 7.8712 LDB: ============= START OF LOAD BALANCING ============== 27496.1 LDB: ============== END OF LOAD BALANCING =============== 27496.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27496.1 LDB: ============= START OF LOAD BALANCING ============== 27496.5 LDB: Largest compute 1532 load 0.042597 is 14.2% of average load 0.299954 LDB: Average compute 0.010226 is 3.4% of average load 0.299954 LDB: TIME 27496.5 LOAD: AVG 0.299954 MAX 0.328983 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27496.5 LOAD: AVG 0.299954 MAX 0.328983 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27496.5 LOAD: AVG 0.299954 MAX 0.316403 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27496.5 LDB: =============== DONE WITH MIGRATION ================ 27496.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45709000 -437.306 9.36642 123.165 9.36642 -539.691 242.599 123.165 242.599 361.234 GPRESSURE: 45709000 -338.379 -59.5102 133.221 208.708 -563.766 350.546 101.924 131.854 292.083 PRESSAVG: 45709000 29.0785 -37.8382 -36.5191 -37.8382 -16.1313 -47.5885 -36.5191 -47.5885 18.672 GPRESSAVG: 45709000 28.748 -37.432 -38.8794 -38.7802 -15.7127 -44.8759 -35.1367 -47.791 18.5202 TIMING: 45709000 CPU: 27496.7, 0.00849575/step Wall: 27496.7, 0.00849575/step, 10.1265 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45709000 1877.7035 10283.9137 6838.6878 84.0954 -67455.2149 -804.9664 0.0000 0.0000 21841.9953 -27333.7856 308.7079 -49175.7809 -27159.7496 309.9628 -205.2544 -203.3538 313232.2042 10.5397 10.5185 PRESSURE: 45709500 155.529 -280.584 416.285 -280.584 -159.356 -111.261 416.285 -111.261 -392.203 GPRESSURE: 45709500 167.319 -283.343 193.119 -136.107 -104.098 -83.9809 334.717 -168.449 -390.312 PRESSAVG: 45709500 -96.7123 -6.44312 7.66058 -6.44312 64.743 -3.93227 7.66058 -3.93227 -13.2372 GPRESSAVG: 45709500 -95.7547 -7.06837 7.37462 -6.45371 65.011 -4.15304 5.95776 -4.94875 -12.5167 TIMING: 45709500 CPU: 27501, 0.00847502/step Wall: 27501, 0.00847502/step, 10.1006 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45709500 1895.9436 10276.9339 6872.7258 72.9676 -67511.4794 -683.4022 0.0000 0.0000 22001.9978 -27074.3129 310.9694 -49076.3107 -26899.7624 309.7120 -132.0102 -109.0305 311017.3693 -15.0688 -14.4201 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: 45710000 730.236 134.969 71.5463 134.969 -69.8228 -95.2003 71.5463 -95.2003 -173.716 GPRESSURE: 45710000 557.958 -54.9509 -97.4388 233.289 17.3287 -120.792 210.794 36.3791 -32.6663 PRESSAVG: 45710000 13.0796 -2.8025 97.7312 -2.8025 21.0637 -12.4661 97.7312 -12.4661 30.5322 GPRESSAVG: 45710000 13.045 -2.51158 100.184 -4.67356 21.7623 -13.742 97.1413 -9.57976 31.2923 TIMING: 45710000 CPU: 27505.2, 0.00844804/step Wall: 27505.2, 0.00844804/step, 10.0673 hours remaining, 3875.109375 MB of memory 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 1857.7980 10206.2125 6837.9987 77.9699 -67675.3515 -576.4412 0.0000 0.0000 21934.3506 -27337.4630 310.0133 -49271.8136 -27163.3557 310.6349 162.2322 180.8735 310593.5252 21.5585 22.0332 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45710000 LDB: ============= START OF LOAD BALANCING ============== 27509.7 LDB: ============== END OF LOAD BALANCING =============== 27509.7 LDB: =============== DONE WITH MIGRATION ================ 27509.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27510 LDB: Largest compute 2862 load 0.041624 is 13.9% of average load 0.299284 LDB: Average compute 0.010224 is 3.4% of average load 0.299284 LDB: TIME 27510 LOAD: AVG 0.299284 MAX 0.328386 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27510 LOAD: AVG 0.299284 MAX 0.328386 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27510 LOAD: AVG 0.299284 MAX 0.315042 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27510 LDB: =============== DONE WITH MIGRATION ================ 27510 Info: useSync: 1 useProxySync: 0 PRESSURE: 45710500 250.625 -38.0653 48.3278 -38.0653 265.342 -104.706 48.3278 -104.706 -7.71424 GPRESSURE: 45710500 98.711 -19.2669 96.6197 -43.8221 471.436 -177.241 343.257 37.4988 -53.6257 PRESSAVG: 45710500 -8.86422 -2.0577 26.1877 -2.0577 -10.364 8.13752 26.1877 8.13752 -1.18942 GPRESSAVG: 45710500 -8.70575 -1.17742 23.8604 -3.5806 -9.22762 8.45577 25.8708 7.80785 0.229894 TIMING: 45710500 CPU: 27509.4, 0.00847436/step Wall: 27509.4, 0.00847436/step, 10.0974 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45710500 1837.3483 10427.2904 6888.5207 86.4106 -67804.3858 -558.8530 0.0000 0.0000 21948.3918 -27175.2770 310.2117 -49123.6688 -27016.5794 310.5497 169.4176 172.1738 310914.8470 -6.8059 -5.9012 PRESSURE: 45711000 31.4375 -89.838 -413.375 -89.838 -669.864 119.208 -413.375 119.208 -262.643 GPRESSURE: 45711000 32.6339 -47.7902 -481.114 -60.924 -589.573 275.05 -224.411 40.2301 -309.065 PRESSAVG: 45711000 21.4549 43.0436 -12.0031 43.0436 1.48835 34.8236 -12.0031 34.8236 -7.93365 GPRESSAVG: 45711000 21.4056 43.7417 -13.1335 43.4374 1.94586 35.6628 -12.4708 34.3293 -8.27543 TIMING: 45711000 CPU: 27513.6, 0.00837886/step Wall: 27513.6, 0.00837886/step, 9.98248 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45711000 1855.2417 10350.6922 6900.8515 87.3428 -67480.7607 -720.8722 0.0000 0.0000 21764.2493 -27243.2554 307.6091 -49007.5047 -27082.0315 310.6639 -300.3565 -288.6679 310414.3688 5.0032 5.0254 PRESSURE: 45711500 368.6 429.666 -65.1047 429.666 43.5769 165.192 -65.1047 165.192 997.171 GPRESSURE: 45711500 700.427 463.054 -347.839 444.642 -39.1798 44.8865 -97.3076 386.479 845.073 PRESSAVG: 45711500 -11.6539 10.4371 -32.2726 10.4371 -55.725 32.0406 -32.2726 32.0406 9.85075 GPRESSAVG: 45711500 -11.9345 11.6071 -32.3546 9.17352 -55.6308 31.7506 -31.5346 34.0332 9.88394 TIMING: 45711500 CPU: 27517.8, 0.0084726/step Wall: 27517.8, 0.0084726/step, 10.093 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45711500 1846.8665 10324.4766 6876.3208 85.1714 -67660.7898 -558.2357 0.0000 0.0000 21931.0941 -27155.0961 309.9672 -49086.1902 -26981.4194 310.5468 469.7826 502.1064 310430.7239 -19.1760 -19.2271 LDB: ============= START OF LOAD BALANCING ============== 27523.2 LDB: ============== END OF LOAD BALANCING =============== 27523.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27523.2 LDB: ============= START OF LOAD BALANCING ============== 27523.5 LDB: Largest compute 1532 load 0.043847 is 14.6% of average load 0.300831 LDB: Average compute 0.010273 is 3.4% of average load 0.300831 LDB: TIME 27523.5 LOAD: AVG 0.300831 MAX 0.330803 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27523.5 LOAD: AVG 0.300831 MAX 0.330803 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27523.5 LOAD: AVG 0.300831 MAX 0.317232 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27523.5 LDB: =============== DONE WITH MIGRATION ================ 27523.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45712000 -144.303 -25.4966 -281.973 -25.4966 -13.9034 9.17635 -281.973 9.17635 -383.907 GPRESSURE: 45712000 -80.2199 -36.003 -175.291 262.022 -121.395 -8.52641 -326.428 7.36308 -328.576 PRESSAVG: 45712000 34.6255 25.3644 3.08637 25.3644 0.195777 6.29245 3.08637 6.29245 -9.00717 GPRESSAVG: 45712000 33.1556 25.9764 1.01999 26.4558 1.83296 7.19659 0.263333 5.21 -8.47353 TIMING: 45712000 CPU: 27522.1, 0.008485/step Wall: 27522.1, 0.008485/step, 10.1066 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45712000 1830.9347 10279.3647 6862.1623 84.1137 -67660.2247 -683.8186 0.0000 0.0000 21931.8954 -27355.5724 309.9786 -49287.4678 -27185.9656 310.5634 -180.7046 -176.7305 310793.2655 8.6047 8.8383 PRESSURE: 45712500 194.795 -328.058 36.2056 -328.058 264.456 -53.6956 36.2056 -53.6956 270.503 GPRESSURE: 45712500 76.8737 -156.22 75.848 -231.64 441.269 -98.3199 -232.126 43.8825 206.959 PRESSAVG: 45712500 9.22249 -20.9271 7.4431 -20.9271 -27.4822 44.3474 7.4431 44.3474 -11.9372 GPRESSAVG: 45712500 9.19748 -21.0971 8.61104 -19.3507 -27.7182 43.5306 7.31401 44.6861 -13.5454 TIMING: 45712500 CPU: 27526.3, 0.00844715/step Wall: 27526.3, 0.00844715/step, 10.0603 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45712500 1882.5570 10396.7447 6885.1585 81.1458 -67686.0859 -502.2135 0.0000 0.0000 22137.3986 -26805.2949 312.8831 -48942.6934 -26637.0093 310.2031 243.2511 241.7006 311468.0351 -10.0657 -10.6887 PRESSURE: 45713000 -620.986 284.691 -334.531 284.691 97.075 11.5776 -334.531 11.5776 -700.326 GPRESSURE: 45713000 -698.887 306.687 -154.364 165.098 128.127 9.01596 -236.829 64.4969 -570.015 PRESSAVG: 45713000 -32.0062 24.1996 38.9196 24.1996 18.8082 66.3691 38.9196 66.3691 32.7479 GPRESSAVG: 45713000 -30.2382 22.7673 41.7579 24.0182 17.1992 67.3995 39.8193 65.6757 32.1262 TIMING: 45713000 CPU: 27530.5, 0.00848057/step Wall: 27530.5, 0.00848057/step, 10.0989 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45713000 1876.8779 10350.8771 6837.5138 70.9472 -67672.8287 -647.6896 0.0000 0.0000 22005.2597 -27179.0426 311.0155 -49184.3023 -27017.0670 311.5089 -408.0787 -380.2582 311435.0588 6.5166 6.3624 PRESSURE: 45713500 -364.119 -165.739 -11.6855 -165.739 222.227 308.775 -11.6855 308.775 -464.372 GPRESSURE: 45713500 -285.593 -232.986 66.1506 45.891 127.751 261.074 65.3138 278.157 -340.636 PRESSAVG: 45713500 18.3164 26.3792 16.3039 26.3792 -6.28702 -10.8487 16.3039 -10.8487 4.57491 GPRESSAVG: 45713500 18.3608 26.677 13.7576 27.3247 -7.77796 -11.7241 17.8955 -12.4071 4.9256 TIMING: 45713500 CPU: 27534.8, 0.00845433/step Wall: 27534.8, 0.00845433/step, 10.0665 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45713500 1849.7306 10320.2971 6868.3489 76.0129 -67953.9124 -554.2145 0.0000 0.0000 21961.0088 -27432.7287 310.3900 -49393.7375 -27270.4389 310.2495 -202.0881 -166.1593 310899.1845 5.5348 5.1695 LDB: ============= START OF LOAD BALANCING ============== 27536.7 LDB: ============== END OF LOAD BALANCING =============== 27536.7 LDB: =============== DONE WITH MIGRATION ================ 27536.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27537.1 LDB: Largest compute 3195 load 0.042275 is 14.0% of average load 0.301423 LDB: Average compute 0.010246 is 3.4% of average load 0.301423 LDB: TIME 27537.1 LOAD: AVG 0.301423 MAX 0.338418 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27537.1 LOAD: AVG 0.301423 MAX 0.338418 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27537.1 LOAD: AVG 0.301423 MAX 0.317964 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27537.1 LDB: =============== DONE WITH MIGRATION ================ 27537.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45714000 -120.006 -220.711 49.6294 -220.711 -57.8969 -213.902 49.6294 -213.902 -150.217 GPRESSURE: 45714000 -150.976 -121.234 26.7578 -26.3614 -125.001 -184.384 -161.218 -344.88 -14.5074 PRESSAVG: 45714000 49.5027 -11.0027 -62.8966 -11.0027 14.4933 -16.0297 -62.8966 -16.0297 -6.84171 GPRESSAVG: 45714000 51.7944 -11.5719 -63.2569 -9.76191 12.5215 -16.4596 -62.1485 -13.7638 -8.58635 TIMING: 45714000 CPU: 27539, 0.00848625/step Wall: 27539, 0.00848624/step, 10.1033 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45714000 1864.2295 10301.0605 6860.8282 83.0129 -67736.1738 -634.8849 0.0000 0.0000 22126.8365 -27135.0912 312.7338 -49261.9277 -26958.2323 309.9690 -109.3733 -96.8284 311566.0338 19.0514 18.5765 PRESSURE: 45714500 -232.419 148.738 20.5972 148.738 -231.121 143.335 20.5972 143.335 -18.5813 GPRESSURE: 45714500 -366.963 162.422 236.481 289.856 -97.7477 153.121 -5.9575 137.522 -35.6475 PRESSAVG: 45714500 26.6075 -3.58495 -33.1991 -3.58495 -19.5824 5.72764 -33.1991 5.72764 -15.3238 GPRESSAVG: 45714500 25.7947 -4.87854 -34.3377 -3.80022 -19.7121 5.97757 -33.8935 5.47028 -16.3874 TIMING: 45714500 CPU: 27543.2, 0.00841451/step Wall: 27543.2, 0.00841451/step, 10.0168 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45714500 1907.4106 10419.6388 6919.5942 91.5771 -67513.7742 -755.8223 0.0000 0.0000 21931.8645 -26999.5113 309.9781 -48931.3758 -26833.0512 310.9114 -160.7073 -166.7861 311489.5578 -2.7662 -3.4350 PRESSURE: 45715000 0.0811762 -107.157 184.172 -107.157 327.571 -2.33537 184.172 -2.33537 -58.5878 GPRESSURE: 45715000 -169.644 -188.349 109.963 -36.4668 373.804 3.16825 260.041 -94.6039 72.0847 PRESSAVG: 45715000 24.2341 4.71897 -54.9604 4.71897 -11.3292 -7.0869 -54.9604 -7.0869 -15.0173 GPRESSAVG: 45715000 23.6934 5.38726 -56.2039 2.95186 -11.6258 -5.78798 -51.4958 -8.81456 -15.4346 TIMING: 45715000 CPU: 27547.4, 0.00842621/step Wall: 27547.4, 0.00842621/step, 10.0295 hours remaining, 3875.109375 MB of memory 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 1859.7778 10320.9217 6896.6935 84.5184 -67868.9861 -615.4661 0.0000 0.0000 21783.4122 -27539.1286 307.8799 -49322.5408 -27367.0095 310.1882 89.6880 92.0813 310178.4600 -0.7041 -1.1223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45715000 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 LDB: ============= START OF LOAD BALANCING ============== 27550.3 LDB: ============== END OF LOAD BALANCING =============== 27550.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27550.3 LDB: ============= START OF LOAD BALANCING ============== 27550.6 LDB: Largest compute 3195 load 0.042722 is 14.2% of average load 0.300939 LDB: Average compute 0.010285 is 3.4% of average load 0.300939 LDB: TIME 27550.7 LOAD: AVG 0.300939 MAX 0.327272 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27550.7 LOAD: AVG 0.300939 MAX 0.327272 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27550.7 LOAD: AVG 0.300939 MAX 0.316442 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27550.7 LDB: =============== DONE WITH MIGRATION ================ 27550.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45715500 -108.233 -103.825 563.48 -103.825 96.7795 -107.69 563.48 -107.69 271.435 GPRESSURE: 45715500 46.1269 -72.1784 431.123 -213.213 51.1359 -65.337 249.669 -188.889 264.417 PRESSAVG: 45715500 31.5187 19.8284 -23.2791 19.8284 41.2701 34.422 -23.2791 34.422 34.7128 GPRESSAVG: 45715500 31.9571 19.6726 -24.1301 17.8287 42.6547 34.6686 -22.8901 34.9341 33.5065 TIMING: 45715500 CPU: 27551.7, 0.00856765/step Wall: 27551.7, 0.00856765/step, 10.1967 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45715500 1831.8309 10360.3614 6929.1981 93.7757 -67894.7162 -551.0810 0.0000 0.0000 21934.9449 -27295.6863 310.0217 -49230.6312 -27128.3530 309.6104 86.6602 120.5600 309491.1744 35.8339 36.0394 PRESSURE: 45716000 187.693 23.5243 -44.3186 23.5243 -267.218 195.647 -44.3186 195.647 -672.633 GPRESSURE: 45716000 -11.7163 58.392 -9.64924 222.9 -136.293 244.265 -115.932 94.6142 -526.649 PRESSAVG: 45716000 9.4301 28.6935 -13.6188 28.6935 102.09 1.85202 -13.6188 1.85202 0.714845 GPRESSAVG: 45716000 8.39775 28.942 -12.6725 28.7551 102.209 2.79123 -12.8685 0.768955 -0.0923626 TIMING: 45716000 CPU: 27556, 0.00845897/step Wall: 27556, 0.00845897/step, 10.0662 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45716000 1878.0253 10254.5465 6882.0361 77.7141 -67969.5864 -467.9823 0.0000 0.0000 21861.5315 -27483.7152 308.9841 -49345.2467 -27314.8989 309.6778 -250.7195 -224.8864 309062.8134 37.4118 36.8381 PRESSURE: 45716500 -113.055 31.5115 98.6857 31.5115 -142.697 240.769 98.6857 240.769 -441.91 GPRESSURE: 45716500 -61.0271 -42.9929 211.827 -94.9894 -183.078 214.506 191.701 96.3667 -391.607 PRESSAVG: 45716500 -22.752 20.508 19.9849 20.508 39.226 13.9064 19.9849 13.9064 -10.4606 GPRESSAVG: 45716500 -22.3699 23.5325 18.451 19.5682 38.521 14.8673 20.9629 13.186 -8.50554 TIMING: 45716500 CPU: 27560.2, 0.0084335/step Wall: 27560.2, 0.0084335/step, 10.0347 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45716500 1882.1632 10351.5960 6855.2175 84.7054 -67490.4959 -891.2892 0.0000 0.0000 22000.4201 -27207.6830 310.9471 -49208.1030 -27038.0676 310.2394 -232.5542 -211.9041 310213.8524 2.0045 2.5485 LDB: ============= START OF LOAD BALANCING ============== 27563.8 LDB: ============== END OF LOAD BALANCING =============== 27563.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27563.8 LDB: ============= START OF LOAD BALANCING ============== 27564.2 LDB: Largest compute 103 load 0.043160 is 14.3% of average load 0.300899 LDB: Average compute 0.010288 is 3.4% of average load 0.300899 LDB: TIME 27564.2 LOAD: AVG 0.300899 MAX 0.33023 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27564.2 LOAD: AVG 0.300899 MAX 0.33023 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27564.2 LOAD: AVG 0.300899 MAX 0.317442 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27564.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27564.2 PRESSURE: 45717000 87.9609 -29.2677 -385.537 -29.2677 -363.406 53.7591 -385.537 53.7591 -726.431 GPRESSURE: 45717000 -82.0723 6.39088 -368.675 118.814 -268.946 38.9656 -289.331 149.322 -615.272 PRESSAVG: 45717000 -40.4098 39.2968 -38.791 39.2968 65.91 9.23143 -38.791 9.23143 -19.7666 GPRESSAVG: 45717000 -40.6536 39.1349 -39.4895 40.736 67.1956 6.64579 -38.4912 9.56848 -21.1892 TIMING: 45717000 CPU: 27564.4, 0.00853175/step Wall: 27564.4, 0.00853175/step, 10.1504 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45717000 1914.0394 10271.4966 6851.1751 75.9466 -67794.3230 -575.5323 0.0000 0.0000 22032.4346 -27224.7630 311.3996 -49257.1977 -27052.9438 311.2726 -333.9587 -322.0969 310244.4031 1.9112 1.7843 PRESSURE: 45717500 96.7154 -325.17 312.555 -325.17 263.747 279.7 312.555 279.7 2.02329 GPRESSURE: 45717500 200.507 -250.96 144.138 -395.555 361.975 160.164 164.867 311.996 -105.011 PRESSAVG: 45717500 -14.3487 -35.4668 -37.7278 -35.4668 79.3933 -5.2557 -37.7278 -5.2557 -25.4046 GPRESSAVG: 45717500 -13.3495 -32.0888 -38.5432 -37.3035 78.4294 -4.76204 -38.5653 -6.80039 -24.6694 TIMING: 45717500 CPU: 27568.7, 0.00847886/step Wall: 27568.7, 0.00847886/step, 10.0863 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45717500 1845.6011 10287.4443 6881.1938 91.9267 -68096.3195 -507.4322 0.0000 0.0000 21783.8520 -27713.7337 307.8862 -49497.5857 -27549.0465 308.9715 120.8286 152.4904 310658.8694 13.2134 13.4702 PRESSURE: 45718000 93.6175 237.117 62.2342 237.117 269.905 -98.8465 62.2342 -98.8465 -539.347 GPRESSURE: 45718000 -12.4054 347.176 -147.045 243.396 253.236 -171.434 258.84 -143.346 -346.165 PRESSAVG: 45718000 -56.8491 -35.4173 65.5243 -35.4173 74.6393 4.61693 65.5243 4.61693 -16.1386 GPRESSAVG: 45718000 -56.5339 -37.8427 65.9014 -33.9022 74.5164 3.45236 65.8994 4.72481 -15.4649 TIMING: 45718000 CPU: 27572.9, 0.0084684/step Wall: 27572.9, 0.0084684/step, 10.0727 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45718000 1878.2292 10207.9243 6847.1132 77.2429 -67800.4631 -682.9059 0.0000 0.0000 21825.1052 -27647.7542 308.4692 -49472.8594 -27482.2790 308.3452 -58.6081 -35.1116 311456.4300 0.5506 0.8392 LDB: ============= START OF LOAD BALANCING ============== 27577.4 LDB: ============== END OF LOAD BALANCING =============== 27577.4 LDB: =============== DONE WITH MIGRATION ================ 27577.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27577.8 LDB: Largest compute 2961 load 0.042711 is 14.2% of average load 0.300235 LDB: Average compute 0.010255 is 3.4% of average load 0.300235 LDB: TIME 27577.8 LOAD: AVG 0.300235 MAX 0.323209 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27577.8 LOAD: AVG 0.300235 MAX 0.323209 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27577.8 LOAD: AVG 0.300235 MAX 0.316225 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27577.8 LDB: =============== DONE WITH MIGRATION ================ 27577.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45718500 552.979 -125.367 188.838 -125.367 66.0726 242.094 188.838 242.094 -60.5236 GPRESSURE: 45718500 522.865 -98.819 318.488 -9.48735 87.1089 3.80055 334.685 125.553 -4.31849 PRESSAVG: 45718500 44.0459 25.6046 0.691209 25.6046 -15.0494 17.1098 0.691209 17.1098 -26.5992 GPRESSAVG: 45718500 44.783 26.0068 0.16817 25.8525 -15.2581 16.966 2.17816 15.3909 -27.107 TIMING: 45718500 CPU: 27577.2, 0.00848833/step Wall: 27577.2, 0.00848833/step, 10.0952 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45718500 1896.7685 10374.5251 6859.5553 75.4405 -68177.8634 -322.9843 0.0000 0.0000 21886.9428 -27407.6155 309.3432 -49294.5583 -27239.0134 309.4055 186.1760 201.8851 310795.9992 0.7991 0.8060 PRESSURE: 45719000 -104.277 -49.2309 229.855 -49.2309 -447.782 -16.9799 229.855 -16.9799 -416.158 GPRESSURE: 45719000 66.2247 66.5112 235.654 94.2881 -526.714 147.692 305.678 -235.595 -409.765 PRESSAVG: 45719000 16.7755 40.5927 -17.1209 40.5927 -69.5328 76.399 -17.1209 76.399 9.82451 GPRESSAVG: 45719000 16.5725 41.2664 -17.3624 40.3612 -67.5197 76.7993 -17.428 76.6261 9.73982 TIMING: 45719000 CPU: 27581.4, 0.0083982/step Wall: 27581.4, 0.0083982/step, 9.98686 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45719000 1872.1136 10358.0953 6829.8759 77.4654 -67919.2036 -768.0741 0.0000 0.0000 21716.7860 -27832.9414 306.9383 -49549.7274 -27666.4546 308.9466 -322.7387 -290.0848 310157.9886 -14.3109 -13.7358 PRESSURE: 45719500 -192.43 39.5487 -33.1736 39.5487 -175.075 -286.865 -33.1736 -286.865 -63.3124 GPRESSURE: 45719500 -89.2004 149.163 -23.0334 73.0693 -250.663 -24.7661 -88.2046 -456.043 -57.4379 PRESSAVG: 45719500 -51.418 -22.8646 -3.2328 -22.8646 32.9538 -18.173 -3.2328 -18.173 14.3849 GPRESSAVG: 45719500 -48.3906 -21.2531 -3.06631 -23.2808 31.1488 -19.4575 -3.43485 -17.6156 15.7062 TIMING: 45719500 CPU: 27585.6, 0.00841744/step Wall: 27585.6, 0.00841744/step, 10.0086 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45719500 1823.0645 10218.3251 6814.7870 90.1390 -67944.8094 -543.7730 0.0000 0.0000 21984.8735 -27557.3932 310.7273 -49542.2667 -27380.1198 308.0260 -143.6056 -132.4339 310422.7639 -1.3598 -0.5119 LDB: ============= START OF LOAD BALANCING ============== 27590.9 LDB: ============== END OF LOAD BALANCING =============== 27590.9 LDB: =============== DONE WITH MIGRATION ================ 27590.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27591.3 LDB: Largest compute 140 load 0.043815 is 14.6% of average load 0.299901 LDB: Average compute 0.010251 is 3.4% of average load 0.299901 LDB: TIME 27591.3 LOAD: AVG 0.299901 MAX 0.325533 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27591.3 LOAD: AVG 0.299901 MAX 0.325533 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27591.3 LOAD: AVG 0.299901 MAX 0.31627 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27591.3 LDB: =============== DONE WITH MIGRATION ================ 27591.3 Info: useSync: 1 useProxySync: 0 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 -283.381 -37.4317 -167.957 -37.4317 5.50155 199.476 -167.957 199.476 -22.8932 GPRESSURE: 45720000 -301.159 9.7586 -54.8155 -68.0433 -90.4137 351.243 -73.7814 55.7792 130.577 PRESSAVG: 45720000 -33.5883 -39.5039 -54.6701 -39.5039 31.2656 -5.91843 -54.6701 -5.91843 -9.66238 GPRESSAVG: 45720000 -33.6942 -38.377 -55.4401 -38.5522 32.8913 -7.3044 -53.2911 -6.51701 -9.56374 TIMING: 45720000 CPU: 27589.8, 0.00851692/step Wall: 27589.8, 0.00851692/step, 10.1257 hours remaining, 3875.109375 MB of memory 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 1860.0393 10320.4783 6884.6975 78.4693 -67777.4027 -692.8313 0.0000 0.0000 21884.8950 -27441.6547 309.3143 -49326.5497 -27262.4266 309.4650 -100.2574 -86.9987 310896.6528 -3.9950 -3.4556 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45720000 PRESSURE: 45720500 152.993 12.3946 -72.5628 12.3946 33.0436 96.1676 -72.5628 96.1676 -13.0342 GPRESSURE: 45720500 235.484 13.3266 7.9327 -230.92 41.2529 110.278 90.9052 66.0825 -115.919 PRESSAVG: 45720500 -13.974 -52.6972 -42.0208 -52.6972 -19.94 -18.832 -42.0208 -18.832 -13.2889 GPRESSAVG: 45720500 -13.6871 -53.3186 -42.6059 -51.0728 -20.6859 -17.7539 -41.0694 -17.4031 -13.8738 TIMING: 45720500 CPU: 27594, 0.00841049/step Wall: 27594, 0.00841049/step, 9.99797 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45720500 1824.8452 10427.5966 6846.3135 77.1988 -67836.9863 -695.6230 0.0000 0.0000 21947.7219 -27408.9333 310.2023 -49356.6552 -27232.5792 309.5977 57.6675 53.6062 309815.4367 -15.7343 -16.0823 PRESSURE: 45721000 -186.433 -132.344 -296.319 -132.344 -759.956 -136.56 -296.319 -136.56 -747.578 GPRESSURE: 45721000 -259.142 -58.3022 -346.049 90.9673 -554.475 -147.674 59.9233 -162.969 -858.221 PRESSAVG: 45721000 -3.98945 -50.734 -45.39 -50.734 20.2384 -33.486 -45.39 -33.486 -20.368 GPRESSAVG: 45721000 -4.17749 -49.4022 -45.8985 -49.9444 21.1211 -34.0919 -44.4585 -35.5208 -19.689 TIMING: 45721000 CPU: 27598.3, 0.00848184/step Wall: 27598.3, 0.00848184/step, 10.0816 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45721000 1827.1664 10371.6423 6873.9697 78.3301 -67768.2848 -858.0268 0.0000 0.0000 21759.8336 -27715.3695 307.5467 -49475.2031 -27542.1177 309.6666 -564.6557 -557.2790 311577.6318 -1.3730 -0.9151 PRESSURE: 45721500 -236.063 -365.884 202.767 -365.884 -547.116 -70.9516 202.767 -70.9516 -71.0929 GPRESSURE: 45721500 -216.832 -367.365 165.717 -448.93 -534.914 -130.59 206.171 -127.593 -8.67253 PRESSAVG: 45721500 14.9152 -70.7232 1.18901 -70.7232 -50.1222 -15.0291 1.18901 -15.0291 -7.74099 GPRESSAVG: 45721500 15.486 -70.7535 1.87202 -72.5877 -51.359 -13.8516 1.27044 -15.173 -8.83731 TIMING: 45721500 CPU: 27602.5, 0.00846711/step Wall: 27602.5, 0.00846711/step, 10.0629 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45721500 1898.2110 10347.2251 6831.7103 88.6649 -67911.7456 -680.9822 0.0000 0.0000 21991.4749 -27435.4415 310.8206 -49426.9164 -27269.5278 309.0999 -284.7574 -253.4730 311108.6007 -14.3160 -14.9034 LDB: ============= START OF LOAD BALANCING ============== 27604.5 LDB: ============== END OF LOAD BALANCING =============== 27604.5 LDB: =============== DONE WITH MIGRATION ================ 27604.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27604.8 LDB: Largest compute 2961 load 0.042521 is 14.1% of average load 0.301015 LDB: Average compute 0.010268 is 3.4% of average load 0.301015 LDB: TIME 27604.8 LOAD: AVG 0.301015 MAX 0.324308 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27604.8 LOAD: AVG 0.301015 MAX 0.324308 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27604.8 LOAD: AVG 0.301015 MAX 0.317493 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27604.8 LDB: =============== DONE WITH MIGRATION ================ 27604.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45722000 -114.117 72.3244 -53.1831 72.3244 -248.781 -300.458 -53.1831 -300.458 -663.89 GPRESSURE: 45722000 -124.203 0.249626 -94.508 144.421 -268.902 -444.883 -98.7433 -274.495 -551.337 PRESSAVG: 45722000 45.9906 -0.93494 32.682 -0.93494 -54.8853 -40.7647 32.682 -40.7647 -22.5239 GPRESSAVG: 45722000 43.8074 -2.35853 31.863 -1.11621 -54.0312 -41.972 32.2393 -39.0028 -22.4534 TIMING: 45722000 CPU: 27606.7, 0.00845266/step Wall: 27606.7, 0.00845266/step, 10.0446 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45722000 1853.9787 10353.8858 6843.6704 76.6353 -68063.7448 -571.2537 0.0000 0.0000 21865.9300 -27640.8982 309.0462 -49506.8283 -27463.1241 309.2590 -342.2627 -314.8141 311432.0348 -10.4729 -10.8924 PRESSURE: 45722500 257.842 312.087 439.142 312.087 448.144 191.128 439.142 191.128 107.894 GPRESSURE: 45722500 128.61 433.941 261.922 211.769 594.606 212.015 400.388 72.487 128.51 PRESSAVG: 45722500 19.9483 -3.63927 33.3597 -3.63927 -50.5373 10.5575 33.3597 10.5575 -1.81895 GPRESSAVG: 45722500 20.221 -5.74168 33.8711 -3.07269 -50.402 10.5908 31.7904 10.3612 -2.44309 TIMING: 45722500 CPU: 27611, 0.00848515/step Wall: 27611, 0.00848515/step, 10.082 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45722500 1853.2517 10278.4467 6880.8287 74.8025 -68074.8573 -404.7723 0.0000 0.0000 21826.3902 -27565.9099 308.4874 -49392.3000 -27397.9274 309.5587 271.2932 283.9086 309432.2179 -10.8026 -10.8747 PRESSURE: 45723000 -913.951 93.5484 -447.639 93.5484 -376.068 184.672 -447.639 184.672 -1173.54 GPRESSURE: 45723000 -862.968 23.2579 -253.949 -48.2482 -514.752 443.226 -395.001 117.69 -1035.77 PRESSAVG: 45723000 12.1885 4.77578 33.4844 4.77578 -25.4808 5.72296 33.4844 5.72296 -0.181564 GPRESSAVG: 45723000 11.3678 4.66781 33.0544 6.4313 -26.8761 8.68855 34.8553 3.02751 -0.0617294 TIMING: 45723000 CPU: 27615.3, 0.00862483/step Wall: 27615.3, 0.00862483/step, 10.2468 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45723000 1932.8407 10268.4099 6880.2968 82.8684 -67914.7371 -521.3802 0.0000 0.0000 21919.3152 -27352.3862 309.8008 -49271.7015 -27183.0671 308.7185 -821.1863 -804.4955 312897.2041 -4.4913 -5.1900 LDB: ============= START OF LOAD BALANCING ============== 27618.1 LDB: ============== END OF LOAD BALANCING =============== 27618.1 LDB: =============== DONE WITH MIGRATION ================ 27618.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27618.5 LDB: Largest compute 2961 load 0.044062 is 14.7% of average load 0.300048 LDB: Average compute 0.010245 is 3.4% of average load 0.300048 LDB: TIME 27618.5 LOAD: AVG 0.300048 MAX 0.33955 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27618.5 LOAD: AVG 0.300048 MAX 0.33955 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27618.5 LOAD: AVG 0.300048 MAX 0.316054 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27618.5 LDB: =============== DONE WITH MIGRATION ================ 27618.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45723500 62.3104 309.058 323.084 309.058 73.8063 -436.429 323.084 -436.429 -296.091 GPRESSURE: 45723500 -14.0246 304.953 294.38 245.415 168.82 -346.948 243.283 -257.233 -314.831 PRESSAVG: 45723500 21.6603 12.9633 65.136 12.9633 16.2175 -23.6219 65.136 -23.6219 -14.5266 GPRESSAVG: 45723500 19.4834 12.8522 64.0177 11.8967 17.3576 -23.5075 64.3157 -24.496 -14.87 TIMING: 45723500 CPU: 27619.5, 0.00851384/step Wall: 27619.5, 0.00851384/step, 10.1137 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45723500 1874.5152 10283.3216 6833.2373 85.6224 -67748.6105 -621.8095 0.0000 0.0000 21907.2501 -27386.4735 309.6302 -49293.7236 -27222.5732 309.4617 -53.3249 -53.3452 310423.0698 7.7837 7.3237 PRESSURE: 45724000 744.165 -43.5259 179.913 -43.5259 -203.057 236.496 179.913 236.496 409.191 GPRESSURE: 45724000 630.334 -83.2226 201.964 49.5239 -92.698 113.401 253.211 312.107 480.172 PRESSAVG: 45724000 11.8997 -38.7406 18.0944 -38.7406 41.3642 -8.01781 18.0944 -8.01781 -1.11985 GPRESSAVG: 45724000 11.732 -37.5679 19.8931 -40.8261 40.8713 -9.41629 18.595 -7.53321 -1.63445 TIMING: 45724000 CPU: 27623.7, 0.0084029/step Wall: 27623.7, 0.0084029/step, 9.98078 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45724000 1802.3196 10361.6415 6869.1435 88.4979 -67889.6087 -488.2973 0.0000 0.0000 22051.1524 -27205.1512 311.6641 -49256.3035 -27031.9473 309.1509 316.7662 339.2692 310461.0751 17.3814 16.9896 PRESSURE: 45724500 118.174 75.994 106.844 75.994 359.712 326.379 106.844 326.379 551.599 GPRESSURE: 45724500 -7.82588 226.566 210.407 -43.5806 500.909 379.232 50.4691 78.8848 504.778 PRESSAVG: 45724500 -22.2251 -19.2444 -16.2826 -19.2444 -7.89807 57.3609 -16.2826 57.3609 12.3846 GPRESSAVG: 45724500 -23.488 -21.8094 -16.3315 -18.1256 -8.7333 55.7078 -15.3678 56.3412 11.9832 TIMING: 45724500 CPU: 27627.9, 0.00839615/step Wall: 27627.9, 0.00839615/step, 9.9716 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45724500 1875.9167 10281.2192 6886.5440 75.5059 -67925.8975 -603.5256 0.0000 0.0000 21989.3519 -27420.8854 310.7906 -49410.2373 -27255.4414 310.4541 343.1615 332.6202 310745.1372 -5.9129 -6.7461 LDB: ============= START OF LOAD BALANCING ============== 27631.6 LDB: ============== END OF LOAD BALANCING =============== 27631.6 LDB: =============== DONE WITH MIGRATION ================ 27631.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27631.9 LDB: Largest compute 1114 load 0.047683 is 15.9% of average load 0.299965 LDB: Average compute 0.010229 is 3.4% of average load 0.299965 LDB: TIME 27631.9 LOAD: AVG 0.299965 MAX 0.330688 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27631.9 LOAD: AVG 0.299965 MAX 0.330688 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27631.9 LOAD: AVG 0.299965 MAX 0.316092 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27631.9 LDB: =============== DONE WITH MIGRATION ================ 27631.9 Info: useSync: 1 useProxySync: 0 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 -276.173 -191.27 373.738 -191.27 -702.608 293.934 373.738 293.934 137.938 GPRESSURE: 45725000 -289.249 -100.44 323.572 38.4946 -536.787 204.928 384.108 331.785 85.0558 PRESSAVG: 45725000 57.9902 18.0125 57.619 18.0125 -2.81929 13.0387 57.619 13.0387 35.7877 GPRESSAVG: 45725000 59.4834 18.343 59.0462 17.9453 -3.4822 14.9384 56.6381 12.8702 35.8025 TIMING: 45725000 CPU: 27632.2, 0.00848962/step Wall: 27632.2, 0.00848962/step, 10.0814 hours remaining, 3875.109375 MB of memory 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 1873.8932 10309.0373 6811.1965 86.3675 -67731.5583 -659.1844 0.0000 0.0000 21976.5132 -27333.7351 310.6092 -49310.2483 -27155.4306 309.9260 -280.2808 -246.9933 311579.6476 30.3195 30.6012 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45725000 PRESSURE: 45725500 386.236 -20.4443 -90.6361 -20.4443 -102.09 -254.359 -90.6361 -254.359 1157.85 GPRESSURE: 45725500 429.71 -23.1655 -134.482 -77.0213 -68.9344 -273.694 -321.149 -253.476 1202.64 PRESSAVG: 45725500 79.629 17.3145 -14.111 17.3145 -103.617 49.5479 -14.111 49.5479 1.42915 GPRESSAVG: 45725500 78.5375 16.2436 -14.6952 16.8736 -101.975 48.4637 -12.7815 48.2299 2.12785 TIMING: 45725500 CPU: 27636.4, 0.00845344/step Wall: 27636.4, 0.00845344/step, 10.0373 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45725500 1827.3871 10271.3521 6845.9244 87.2985 -67757.6571 -484.5272 0.0000 0.0000 21798.8195 -27411.4026 308.0977 -49210.2221 -27244.9879 309.9961 480.6647 521.1396 310783.7363 -7.5198 -7.1033 PRESSURE: 45726000 91.3243 -50.146 -151.237 -50.146 -131.956 3.36059 -151.237 3.36059 293.703 GPRESSURE: 45726000 235.073 44.9835 -305.267 -33.7287 -195.157 -244.716 18.8144 122.055 269.127 PRESSAVG: 45726000 44.4955 -57.5067 -28.3818 -57.5067 -46.4875 2.29836 -28.3818 2.29836 35.6796 GPRESSAVG: 45726000 44.8964 -56.3796 -28.6291 -58.7182 -46.2476 2.60387 -27.0042 2.43377 34.3419 TIMING: 45726000 CPU: 27640.7, 0.0085181/step Wall: 27640.7, 0.0085181/step, 10.1129 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45726000 1858.8192 10320.0332 6820.1104 88.6569 -68069.4191 -422.5771 0.0000 0.0000 21922.1145 -27482.2619 309.8403 -49404.3764 -27318.9508 308.7584 84.3573 103.0144 309744.2346 11.2292 10.9969 LDB: ============= START OF LOAD BALANCING ============== 27645.2 LDB: ============== END OF LOAD BALANCING =============== 27645.2 LDB: =============== DONE WITH MIGRATION ================ 27645.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27645.5 LDB: Largest compute 128 load 0.044332 is 14.8% of average load 0.300284 LDB: Average compute 0.010206 is 3.4% of average load 0.300284 LDB: TIME 27645.5 LOAD: AVG 0.300284 MAX 0.32095 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27645.5 LOAD: AVG 0.300284 MAX 0.32095 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27645.5 LOAD: AVG 0.300284 MAX 0.316528 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27645.5 LDB: =============== DONE WITH MIGRATION ================ 27645.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45726500 -245.522 82.7177 -291.837 82.7177 -528.247 84.5293 -291.837 84.5293 -284.631 GPRESSURE: 45726500 -343.579 13.1274 -223.524 13.0643 -467.225 171.94 -147.682 184.589 -118.475 PRESSAVG: 45726500 -16.4319 -44.6586 -26.9841 -44.6586 -10.2357 23.4809 -26.9841 23.4809 -7.74404 GPRESSAVG: 45726500 -17.8211 -43.4445 -26.1518 -44.5814 -9.3506 23.3884 -29.3233 23.9151 -7.29466 TIMING: 45726500 CPU: 27644.9, 0.00842154/step Wall: 27644.9, 0.00842154/step, 9.99707 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45726500 1924.6755 10313.9581 6848.0096 95.4349 -67798.0284 -675.7665 0.0000 0.0000 21938.4502 -27353.2666 310.0712 -49291.7167 -27187.2494 309.6015 -352.8002 -309.7598 311120.3200 -11.4706 -11.4888 PRESSURE: 45727000 -289.235 294.746 300.845 294.746 -589.298 -100.442 300.845 -100.442 420.19 GPRESSURE: 45727000 -100.571 174.635 346.927 254.988 -676.851 8.77569 200.99 -44.0465 421.659 PRESSAVG: 45727000 18.858 -74.57 2.8814 -74.57 -65.0908 28.9828 2.8814 28.9828 11.9478 GPRESSAVG: 45727000 19.8227 -73.7404 3.344 -72.6781 -64.9121 26.0888 4.22387 29.6013 10.9992 TIMING: 45727000 CPU: 27649.1, 0.00843325/step Wall: 27649.1, 0.00843325/step, 10.0098 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45727000 1910.8427 10406.8244 6832.3378 98.0167 -67700.9923 -714.3914 0.0000 0.0000 22022.5101 -27144.8520 311.2593 -49167.3621 -26978.5206 310.2974 -152.7808 -118.5875 310836.2782 -11.4284 -11.3634 PRESSURE: 45727500 496.286 -178.193 84.4258 -178.193 -408.966 -251.172 84.4258 -251.172 62.7909 GPRESSURE: 45727500 334.379 -24.9851 -17.9811 49.0668 -252.289 -192.475 -33.5292 -375.314 170.703 PRESSAVG: 45727500 12.7421 -50.5523 -82.3326 -50.5523 2.04753 -30.9728 -82.3326 -30.9728 22.0247 GPRESSAVG: 45727500 10.0279 -49.4089 -82.0113 -51.0723 2.77678 -31.121 -82.5081 -29.812 22.5636 TIMING: 45727500 CPU: 27653.3, 0.00846188/step Wall: 27653.3, 0.00846189/step, 10.0426 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45727500 1936.5342 10395.7101 6781.0212 84.9154 -67776.9400 -674.1998 0.0000 0.0000 22056.2361 -27196.7227 311.7360 -49252.9589 -27013.8493 310.8308 50.0371 84.2644 310155.9090 12.2715 11.7894 LDB: ============= START OF LOAD BALANCING ============== 27658.7 LDB: ============== END OF LOAD BALANCING =============== 27658.7 LDB: =============== DONE WITH MIGRATION ================ 27658.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27659 LDB: Largest compute 87 load 0.043878 is 14.6% of average load 0.299982 LDB: Average compute 0.010247 is 3.4% of average load 0.299982 LDB: TIME 27659 LOAD: AVG 0.299982 MAX 0.32164 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27659 LOAD: AVG 0.299982 MAX 0.32164 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27659 LOAD: AVG 0.299982 MAX 0.31607 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27659 LDB: =============== DONE WITH MIGRATION ================ 27659 Info: useSync: 1 useProxySync: 0 PRESSURE: 45728000 -77.5231 -247.397 -22.9054 -247.397 -203.442 12.6167 -22.9054 12.6167 271.259 GPRESSURE: 45728000 -45.2247 -411.898 -169.84 38.9859 -173.116 142.501 -54.6131 156.814 298.237 PRESSAVG: 45728000 32.5151 -56.6401 -51.1306 -56.6401 -51.2373 13.5539 -51.1306 13.5539 -4.8085 GPRESSAVG: 45728000 34.2405 -55.7906 -51.8936 -55.5046 -51.0026 12.8904 -52.0622 13.7175 -4.52079 TIMING: 45728000 CPU: 27657.6, 0.00846903/step Wall: 27657.6, 0.00846903/step, 10.0499 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45728000 1838.0349 10383.7306 6796.3666 79.5747 -67894.0071 -536.0289 0.0000 0.0000 22157.2928 -27175.0364 313.1643 -49332.3292 -26999.0821 310.9081 -3.2355 26.6322 310045.3683 -7.8436 -7.0943 PRESSURE: 45728500 -175.409 -178.922 199.602 -178.922 55.1634 -26.2045 199.602 -26.2045 548.557 GPRESSURE: 45728500 -180.676 -154.285 327.838 -59.6894 155.805 -128.066 138.868 -124.971 454.136 PRESSAVG: 45728500 20.7009 -30.3891 -31.8578 -30.3891 2.51561 -11.9341 -31.8578 -11.9341 9.7931 GPRESSAVG: 45728500 20.2928 -29.7477 -31.6174 -30.4948 2.63153 -12.7976 -32.4347 -11.5557 9.6189 TIMING: 45728500 CPU: 27661.8, 0.00842665/step Wall: 27661.8, 0.00842664/step, 9.99845 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45728500 1834.6010 10297.9667 6856.0489 95.7357 -67897.1877 -553.4690 0.0000 0.0000 21936.6208 -27429.6835 310.0454 -49366.3043 -27253.4469 310.4935 142.7704 143.0881 310522.8392 11.0032 10.8477 PRESSURE: 45729000 369.725 -184.746 76.3602 -184.746 394.074 -111.681 76.3602 -111.681 -295.915 GPRESSURE: 45729000 618.529 -74.8304 50.9019 -136.25 286.134 -46.9436 90.5392 -52.3043 -382.454 PRESSAVG: 45729000 -49.1446 -24.9066 -23.1138 -24.9066 90.3585 -2.38032 -23.1138 -2.38032 -24.0514 GPRESSAVG: 45729000 -49.7958 -25.9375 -24.0968 -24.6962 90.008 0.0361612 -24.1178 -2.77417 -24.3153 TIMING: 45729000 CPU: 27666, 0.00838957/step Wall: 27666, 0.00838957/step, 9.9533 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45729000 1867.0480 10193.5327 6849.6327 83.1169 -68089.8326 -412.6154 0.0000 0.0000 22005.6485 -27503.4693 311.0210 -49509.1178 -27328.0674 308.7634 155.9613 174.0696 310967.0221 5.7208 5.2990 PRESSURE: 45729500 -732.527 263.934 -234.595 263.934 546.929 282.213 -234.595 282.213 569.687 GPRESSURE: 45729500 -541.083 163.903 -351.948 306.362 494.763 327.595 -107.201 99.9075 518.969 PRESSAVG: 45729500 -3.9728 -88.5052 -35.88 -88.5052 16.3958 -119.347 -35.88 -119.347 -0.2335 GPRESSAVG: 45729500 -3.34843 -87.0728 -35.4702 -90.8634 16.5613 -120.6 -37.0574 -118.986 -0.0388432 TIMING: 45729500 CPU: 27670.2, 0.00841439/step Wall: 27670.2, 0.00841439/step, 9.98157 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45729500 1849.4891 10433.3676 6846.1718 88.8273 -67842.9127 -602.6055 0.0000 0.0000 21779.2678 -27448.3947 307.8214 -49227.6624 -27273.8483 309.0527 128.0296 157.5496 310139.3509 4.0631 4.3914 LDB: ============= START OF LOAD BALANCING ============== 27672.1 LDB: ============== END OF LOAD BALANCING =============== 27672.1 LDB: =============== DONE WITH MIGRATION ================ 27672.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27672.5 LDB: Largest compute 87 load 0.043796 is 14.6% of average load 0.299662 LDB: Average compute 0.010248 is 3.4% of average load 0.299662 LDB: TIME 27672.5 LOAD: AVG 0.299662 MAX 0.329523 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27672.5 LOAD: AVG 0.299662 MAX 0.329523 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27672.5 LOAD: AVG 0.299662 MAX 0.315459 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27672.5 LDB: =============== DONE WITH MIGRATION ================ 27672.5 Info: useSync: 1 useProxySync: 0 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 -608.885 55.7819 -60.7824 55.7819 -4.18309 -158.15 -60.7824 -158.15 595.156 GPRESSURE: 45730000 -523.187 -22.0366 -288.368 114.813 71.8406 -155.861 72.5422 111.751 491.538 PRESSAVG: 45730000 4.62828 -34.4922 -52.7778 -34.4922 7.54704 -31.109 -52.7778 -31.109 1.04444 GPRESSAVG: 45730000 3.05187 -33.4877 -53.5352 -34.9694 8.18403 -31.5573 -50.3959 -30.7726 0.839273 TIMING: 45730000 CPU: 27674.4, 0.00847749/step Wall: 27674.4, 0.00847749/step, 10.0552 hours remaining, 3875.109375 MB of memory 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 1846.6297 10421.0887 6808.6374 77.9786 -67642.4872 -712.4681 0.0000 0.0000 21621.8586 -27578.7623 305.5966 -49200.6210 -27415.7484 308.5383 -5.9709 13.3972 311922.8408 4.4066 4.0251 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45730000 PRESSURE: 45730500 170.182 227.346 -19.8002 227.346 -457.79 -252.272 -19.8002 -252.272 -341.076 GPRESSURE: 45730500 73.473 197.412 103.114 36.9913 -439.997 -167.654 98.8812 -218.062 -257.591 PRESSAVG: 45730500 -52.0804 -3.73039 21.0736 -3.73039 37.4053 -24.9694 21.0736 -24.9694 11.5939 GPRESSAVG: 45730500 -50.3173 -3.3416 20.9615 -2.46578 35.6394 -25.2447 20.0622 -28.0028 10.7945 TIMING: 45730500 CPU: 27678.6, 0.00842499/step Wall: 27678.6, 0.00842499/step, 9.9918 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45730500 1910.1825 10406.5955 6847.5403 80.3789 -67793.7675 -629.1494 0.0000 0.0000 21828.8287 -27349.3911 308.5219 -49178.2198 -27174.5348 309.5872 -209.5614 -208.0383 311108.1133 -1.0271 -1.2945 PRESSURE: 45731000 113.005 81.9913 154.552 81.9913 373.295 1.98579 154.552 1.98579 302.636 GPRESSURE: 45731000 163.09 -8.49703 -42.4167 -32.2419 392.382 21.2871 206.999 61.2858 255.913 PRESSAVG: 45731000 38.6592 1.06728 -40.86 1.06728 -33.1924 16.877 -40.86 16.877 -17.0224 GPRESSAVG: 45731000 39.5845 2.28976 -39.2877 2.57786 -31.2817 17.34 -41.814 16.904 -18.452 TIMING: 45731000 CPU: 27682.8, 0.00839692/step Wall: 27682.8, 0.00839692/step, 9.95735 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45731000 1863.9349 10392.4335 6852.3294 82.7233 -67987.6003 -553.6665 0.0000 0.0000 22001.3772 -27348.4687 310.9606 -49349.8458 -27177.6048 310.3816 262.9787 270.4615 309884.7770 -3.8519 -3.3831 LDB: ============= START OF LOAD BALANCING ============== 27685.6 LDB: ============== END OF LOAD BALANCING =============== 27685.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27685.6 LDB: ============= START OF LOAD BALANCING ============== 27686 LDB: Largest compute 130 load 0.043594 is 14.5% of average load 0.300326 LDB: Average compute 0.010257 is 3.4% of average load 0.300326 LDB: TIME 27686 LOAD: AVG 0.300326 MAX 0.329292 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27686 LOAD: AVG 0.300326 MAX 0.329292 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27686 LOAD: AVG 0.300326 MAX 0.316437 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27686 LDB: =============== DONE WITH MIGRATION ================ 27686 Info: useSync: 1 useProxySync: 0 PRESSURE: 45731500 762.729 153.622 -271.698 153.622 -156.155 262.874 -271.698 262.874 775.592 GPRESSURE: 45731500 688.788 81.6593 -132.322 174.494 -23.6483 118.362 -289.446 188.121 802.478 PRESSAVG: 45731500 36.2962 29.0608 -8.37765 29.0608 -70.3627 -27.8494 -8.37765 -27.8494 16.8176 GPRESSAVG: 45731500 37.9314 31.68 -9.46736 27.5108 -72.6573 -26.0989 -7.63374 -27.1589 15.2171 TIMING: 45731500 CPU: 27687.1, 0.00845947/step Wall: 27687.1, 0.00845947/step, 10.0303 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45731500 1811.7492 10412.0561 6871.8362 84.9636 -68020.8582 -406.0702 0.0000 0.0000 21887.8157 -27358.5075 309.3556 -49246.3232 -27196.9936 309.5689 460.7218 489.2060 309762.3420 -5.7496 -6.5029 PRESSURE: 45732000 294.162 -162.205 228.583 -162.205 -35.7308 -6.909 228.583 -6.909 600.068 GPRESSURE: 45732000 328.483 -92.2732 157.457 -147.852 -19.5562 0.726564 64.0887 -153.149 638.687 PRESSAVG: 45732000 34.7228 51.4264 17.4316 51.4264 -85.5614 44.5822 17.4316 44.5822 9.51669 GPRESSAVG: 45732000 33.9727 49.8793 18.3618 51.0488 -86.9639 44.7825 16.4389 45.9915 9.4837 TIMING: 45732000 CPU: 27691.3, 0.00849267/step Wall: 27691.3, 0.00849267/step, 10.0685 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45732000 1799.9230 10364.9011 6824.7488 99.6309 -67758.5830 -579.1178 0.0000 0.0000 22111.9198 -27136.5773 312.5230 -49248.4971 -26964.9387 310.4484 286.1666 315.8712 309054.8793 -13.7740 -14.5025 PRESSURE: 45732500 381.691 129.158 139.851 129.158 -28.244 -19.6084 139.851 -19.6084 38.4274 GPRESSURE: 45732500 489.351 -10.7404 337.494 8.69917 -167.412 216.891 -38.2908 -161.579 203.665 PRESSAVG: 45732500 29.2348 -28.2477 -25.056 -28.2477 -34.2915 -14.9235 -25.056 -14.9235 1.7436 GPRESSAVG: 45732500 29.3549 -27.7157 -22.6199 -29.3211 -32.292 -14.8935 -25.2095 -14.4087 1.76793 TIMING: 45732500 CPU: 27695.5, 0.0084747/step Wall: 27695.5, 0.0084747/step, 10.0461 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45732500 1813.1789 10273.0479 6880.1900 85.1912 -67990.8810 -414.4946 0.0000 0.0000 21910.5408 -27443.2268 309.6767 -49353.7676 -27281.1882 310.7800 130.6246 175.2014 313144.9701 -1.1044 -0.3897 LDB: ============= START OF LOAD BALANCING ============== 27699.2 LDB: ============== END OF LOAD BALANCING =============== 27699.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27699.2 LDB: ============= START OF LOAD BALANCING ============== 27699.5 LDB: Largest compute 2961 load 0.042507 is 14.2% of average load 0.298572 LDB: Average compute 0.010199 is 3.4% of average load 0.298572 LDB: TIME 27699.5 LOAD: AVG 0.298572 MAX 0.318656 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27699.5 LOAD: AVG 0.298572 MAX 0.318656 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27699.5 LOAD: AVG 0.298572 MAX 0.314727 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27699.5 LDB: =============== DONE WITH MIGRATION ================ 27699.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45733000 40.8481 -255.789 -382.41 -255.789 -246.6 -242.753 -382.41 -242.753 53.0662 GPRESSURE: 45733000 -19.9092 -177.583 -230.581 -354.596 -151.679 -220.51 -247.449 -160.983 83.1492 PRESSAVG: 45733000 71.8485 -2.91819 10.4907 -2.91819 -56.5437 27.2543 10.4907 27.2543 47.6579 GPRESSAVG: 45733000 72.287 -3.36715 8.96376 -3.99005 -57.5706 27.1691 11.774 28.6973 48.2474 TIMING: 45733000 CPU: 27699.8, 0.00843665/step Wall: 27699.8, 0.00843665/step, 9.99977 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45733000 1855.8710 10385.4044 6810.4001 78.1864 -67752.4923 -597.6769 0.0000 0.0000 21976.2094 -27244.0979 310.6049 -49220.3072 -27072.6561 309.7959 -50.8954 -29.4795 312079.1393 20.9876 20.9880 PRESSURE: 45733500 -296.117 132.01 -236.5 132.01 -225.699 405.263 -236.5 405.263 -335.843 GPRESSURE: 45733500 -231.047 -94.9482 -161.133 79.1271 -230.642 420.838 -183.408 262.101 -335.232 PRESSAVG: 45733500 27.8687 -26.0835 24.8751 -26.0835 3.71653 5.19529 24.8751 5.19529 17.4962 GPRESSAVG: 45733500 28.2502 -26.3846 23.7167 -26.0882 3.97392 5.19531 24.3489 5.30074 17.5365 TIMING: 45733500 CPU: 27704, 0.00845936/step Wall: 27704, 0.00845936/step, 10.0255 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45733500 1843.2820 10428.0363 6832.1236 97.3469 -67643.2852 -622.5111 0.0000 0.0000 22084.6502 -26980.3572 312.1376 -49065.0075 -26812.5290 310.7650 -285.8860 -265.6404 312252.2056 16.3605 16.5869 PRESSURE: 45734000 -862.682 -14.6898 36.8195 -14.6898 86.2957 322.943 36.8195 322.943 -651.685 GPRESSURE: 45734000 -720.42 6.16884 79.8774 -146.857 -71.9339 216.242 -2.03258 417.392 -630.263 PRESSAVG: 45734000 -19.3436 -12.2756 -31.5008 -12.2756 -0.169811 9.43408 -31.5008 9.43408 -13.1214 GPRESSAVG: 45734000 -18.7703 -12.044 -31.7117 -12.8011 0.447633 8.57485 -32.5734 7.93134 -13.6872 TIMING: 45734000 CPU: 27708.2, 0.00845664/step Wall: 27708.2, 0.00845664/step, 10.0211 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45734000 1931.2659 10377.0988 6822.7136 81.7487 -67529.9856 -737.3757 0.0000 0.0000 21863.7579 -27190.7763 309.0155 -49054.5343 -27021.8864 311.2576 -476.0237 -474.2056 312574.9558 -10.8783 -10.6700 LDB: ============= START OF LOAD BALANCING ============== 27712.7 LDB: ============== END OF LOAD BALANCING =============== 27712.7 LDB: =============== DONE WITH MIGRATION ================ 27712.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27713.1 LDB: Largest compute 128 load 0.044234 is 14.8% of average load 0.299185 LDB: Average compute 0.010211 is 3.4% of average load 0.299185 LDB: TIME 27713.1 LOAD: AVG 0.299185 MAX 0.322857 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27713.1 LOAD: AVG 0.299185 MAX 0.322857 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27713.1 LOAD: AVG 0.299185 MAX 0.315489 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27713.1 LDB: =============== DONE WITH MIGRATION ================ 27713.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45734500 317.117 -158.316 -39.7441 -158.316 465.232 -394.376 -39.7441 -394.376 -228.165 GPRESSURE: 45734500 444.494 -67.4512 98.1487 -276.37 359.774 -281.508 -141.801 -345.62 -163.607 PRESSAVG: 45734500 -18.4509 -67.9176 -25.0441 -67.9176 -13.1857 -2.32646 -25.0441 -2.32646 12.4098 GPRESSAVG: 45734500 -18.4954 -68.2209 -25.56 -67.7469 -11.41 -1.60833 -25.0497 -3.43927 11.2075 TIMING: 45734500 CPU: 27712.4, 0.00844689/step Wall: 27712.4, 0.00844689/step, 10.0084 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45734500 1889.8914 10339.4660 6824.9227 81.6155 -67986.8472 -431.2703 0.0000 0.0000 21995.2600 -27286.9618 310.8741 -49282.2218 -27107.4818 309.8718 184.7278 213.5535 311304.0194 -6.4089 -6.2326 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: 45735000 -53.5301 -144.879 -87.4694 -144.879 -79.6027 99.9502 -87.4694 99.9502 347.754 GPRESSURE: 45735000 40.4076 24.4779 -93.1959 -160.183 -13.6772 5.00857 -170.662 219.714 265.106 PRESSAVG: 45735000 15.218 21.3081 44.8859 21.3081 -30.7311 -1.62808 44.8859 -1.62808 4.1631 GPRESSAVG: 45735000 14.8502 20.2739 43.9195 19.5977 -28.7397 0.361523 46.2322 -1.25107 3.15489 TIMING: 45735000 CPU: 27716.6, 0.00840303/step Wall: 27716.6, 0.00840303/step, 9.95525 hours remaining, 3875.109375 MB of memory 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 1903.6597 10255.9196 6830.8926 92.3169 -68011.6684 -362.2267 0.0000 0.0000 21988.9985 -27302.1079 310.7856 -49291.1063 -27118.6395 310.4054 71.5402 97.2789 313269.3749 -3.7833 -3.5782 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45735000 PRESSURE: 45735500 461.372 85.8989 -230.737 85.8989 -512.623 43.5706 -230.737 43.5706 -548.725 GPRESSURE: 45735500 388.377 122.94 -15.2986 121.535 -395.448 25.606 -305.642 231.821 -511.141 PRESSAVG: 45735500 16.4093 27.4236 -39.1502 27.4236 1.04137 29.8421 -39.1502 29.8421 2.44529 GPRESSAVG: 45735500 17.2447 28.5643 -37.8378 24.877 -0.269599 29.5238 -36.6776 27.2737 0.900624 TIMING: 45735500 CPU: 27720.8, 0.00835269/step Wall: 27720.8, 0.00835269/step, 9.89445 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45735500 1873.6136 10286.3436 6848.7790 80.8175 -67497.2047 -681.8258 0.0000 0.0000 21918.5663 -27170.9103 309.7902 -49089.4767 -26996.8161 310.8532 -199.9919 -172.7376 313764.6375 6.6320 5.9586 LDB: ============= START OF LOAD BALANCING ============== 27726.2 LDB: ============== END OF LOAD BALANCING =============== 27726.2 LDB: =============== DONE WITH MIGRATION ================ 27726.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27726.5 LDB: Largest compute 2961 load 0.046298 is 15.5% of average load 0.298247 LDB: Average compute 0.010154 is 3.4% of average load 0.298247 LDB: TIME 27726.5 LOAD: AVG 0.298247 MAX 0.321589 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27726.5 LOAD: AVG 0.298247 MAX 0.321589 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27726.5 LOAD: AVG 0.298247 MAX 0.31418 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27726.5 LDB: =============== DONE WITH MIGRATION ================ 27726.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45736000 141.756 -41.4752 122.315 -41.4752 443.019 60.7763 122.315 60.7763 -480.409 GPRESSURE: 45736000 78.7503 205.123 151.707 3.58593 505.612 94.9786 8.39926 -28.7793 -484.649 PRESSAVG: 45736000 -42.9116 67.377 33.0869 67.377 59.0538 9.05061 33.0869 9.05061 -13.5045 GPRESSAVG: 45736000 -45.6981 65.8758 32.6206 68.3032 57.5905 6.35223 32.2856 6.73468 -12.6775 TIMING: 45736000 CPU: 27725, 0.00845378/step Wall: 27725, 0.00845378/step, 10.013 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45736000 1853.2718 10485.0578 6833.6961 91.9172 -67638.0072 -589.9096 0.0000 0.0000 21996.4940 -26967.4798 310.8916 -48963.9738 -26797.4612 309.8475 34.7889 33.2378 312796.9329 0.8792 -0.2617 PRESSURE: 45736500 233.711 -120.612 -87.1317 -120.612 24.1339 -278.41 -87.1317 -278.41 -509.727 GPRESSURE: 45736500 201.785 -55.1529 -216.842 -259.93 158.247 -275.09 -93.2669 -429.206 -565.932 PRESSAVG: 45736500 56.5734 -10.1627 48.6176 -10.1627 5.94116 20.3218 48.6176 20.3218 20.1726 GPRESSAVG: 45736500 58.7348 -9.18113 49.0409 -12.4451 6.45337 22.5396 49.0685 21.9857 18.2348 TIMING: 45736500 CPU: 27729.2, 0.00836602/step Wall: 27729.2, 0.00836602/step, 9.90792 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45736500 1832.1545 10394.6353 6854.1373 84.7853 -67845.4809 -414.0544 0.0000 0.0000 21835.3825 -27258.4405 308.6145 -49093.8230 -27084.0971 309.8677 -83.9608 -68.6334 311669.1180 27.5624 27.8077 PRESSURE: 45737000 246.628 342.04 -368.783 342.04 -665.113 188.571 -368.783 188.571 -549.28 GPRESSURE: 45737000 302.022 372.824 -416.676 216.7 -435.643 200.644 -386.841 69.9962 -762.779 PRESSAVG: 45737000 -12.2988 -5.37812 18.1213 -5.37812 -44.5523 15.7086 18.1213 15.7086 -45.0626 GPRESSAVG: 45737000 -12.9443 -3.38196 17.79 -4.09478 -43.3688 15.9475 18.304 16.1165 -43.9571 TIMING: 45737000 CPU: 27733.5, 0.00845302/step Wall: 27733.5, 0.00845302/step, 10.0098 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45737000 1881.0739 10290.3326 6803.2749 79.5655 -67525.6628 -783.0253 0.0000 0.0000 21968.1789 -27286.2624 310.4914 -49254.4413 -27108.2412 310.4502 -322.5880 -298.8003 312055.7215 -33.9712 -33.4234 PRESSURE: 45737500 -36.9068 161.506 121.126 161.506 552.529 174.269 121.126 174.269 -209.996 GPRESSURE: 45737500 -7.81191 343.288 42.285 136.451 577.543 102.437 255.063 -39.4484 -202.492 PRESSAVG: 45737500 48.9967 -22.3243 -3.40368 -22.3243 -14.5708 -25.9547 -3.40368 -25.9547 -2.26614 GPRESSAVG: 45737500 49.1797 -23.1148 -2.39617 -22.6617 -17.6357 -25.2321 -3.22829 -26.0067 -0.61309 TIMING: 45737500 CPU: 27737.7, 0.0084102/step Wall: 27737.7, 0.0084102/step, 9.95791 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45737500 1906.2833 10398.0061 6899.2180 78.8920 -68048.0508 -424.6221 0.0000 0.0000 22136.1146 -27054.1588 312.8649 -49190.2734 -26888.5654 310.5600 101.8754 122.4129 311693.0909 10.7199 10.3103 LDB: ============= START OF LOAD BALANCING ============== 27739.6 LDB: ============== END OF LOAD BALANCING =============== 27739.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27739.6 LDB: ============= START OF LOAD BALANCING ============== 27740 LDB: Largest compute 128 load 0.041630 is 13.9% of average load 0.299988 LDB: Average compute 0.010210 is 3.4% of average load 0.299988 LDB: TIME 27740 LOAD: AVG 0.299988 MAX 0.321115 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27740 LOAD: AVG 0.299988 MAX 0.321115 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27740 LOAD: AVG 0.299988 MAX 0.316277 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27740 LDB: =============== DONE WITH MIGRATION ================ 27740 Info: useSync: 1 useProxySync: 0 PRESSURE: 45738000 582.199 -28.7718 -400.585 -28.7718 -240.911 -361.37 -400.585 -361.37 -240.192 GPRESSURE: 45738000 494.035 -2.04318 -367.727 43.4449 -73.1694 -235.007 -454.174 -334.368 -243.713 PRESSAVG: 45738000 -52.9231 -74.4383 14.459 -74.4383 34.0639 35.0955 14.459 35.0955 20.1508 GPRESSAVG: 45738000 -53.095 -74.2863 13.8512 -74.3124 34.2295 35.0377 14.5689 36.139 20.2329 TIMING: 45738000 CPU: 27741.9, 0.00845193/step Wall: 27741.9, 0.00845193/step, 10.0062 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45738000 1859.2613 10320.1322 6838.8051 88.3758 -67575.0731 -669.6946 0.0000 0.0000 21912.5561 -27225.6372 309.7052 -49138.1933 -27057.8963 310.5823 33.6985 59.0508 312971.5009 0.4305 0.4558 PRESSURE: 45738500 13.9446 -210.575 442.813 -210.575 -526.323 -104.311 442.813 -104.311 436.357 GPRESSURE: 45738500 -24.8435 -117.165 399.032 -11.0115 -408.991 -39.0724 418.736 -149.779 333.179 PRESSAVG: 45738500 -15.233 -2.79979 97.1767 -2.79979 15.8713 13.561 97.1767 13.561 -25.0553 GPRESSAVG: 45738500 -16.2063 -4.63985 95.2674 -1.01897 17.043 12.6676 98.696 15.0693 -24.0853 TIMING: 45738500 CPU: 27746.1, 0.00836708/step Wall: 27746.1, 0.00836709/step, 9.90454 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45738500 1891.1968 10235.4670 6882.7266 84.0483 -67915.9435 -461.8221 0.0000 0.0000 22023.7711 -27260.5558 311.2771 -49284.3268 -27081.6858 310.5242 -25.3405 -33.5517 311321.5194 -8.1390 -7.7496 PRESSURE: 45739000 390.266 144.898 -292.089 144.898 107.684 384.167 -292.089 384.167 169.965 GPRESSURE: 45739000 315.928 249.138 -267.998 -5.03443 262.633 372.798 -15.2318 250.168 145.827 PRESSAVG: 45739000 4.55699 -13.1933 14.6394 -13.1933 -17.4978 115.164 14.6394 115.164 -36.4548 GPRESSAVG: 45739000 3.64378 -13.4156 13.819 -14.3847 -16.8158 115.292 13.3422 113.125 -35.7244 TIMING: 45739000 CPU: 27750.3, 0.00840545/step Wall: 27750.3, 0.00840545/step, 9.94878 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45739000 1884.1872 10396.7520 6832.2194 86.6852 -67940.1959 -535.9845 0.0000 0.0000 22227.0468 -27049.2899 314.1501 -49276.3366 -26882.3076 311.3115 222.6380 241.4626 311113.9598 -16.4652 -16.2988 LDB: ============= START OF LOAD BALANCING ============== 27753.1 LDB: ============== END OF LOAD BALANCING =============== 27753.1 LDB: =============== DONE WITH MIGRATION ================ 27753.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27753.4 LDB: Largest compute 2961 load 0.045021 is 14.9% of average load 0.301458 LDB: Average compute 0.010262 is 3.4% of average load 0.301458 LDB: TIME 27753.4 LOAD: AVG 0.301458 MAX 0.325344 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27753.4 LOAD: AVG 0.301458 MAX 0.325344 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27753.4 LOAD: AVG 0.301458 MAX 0.317977 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27753.4 LDB: =============== DONE WITH MIGRATION ================ 27753.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45739500 -419.749 379.977 -330.345 379.977 -460.136 -286.431 -330.345 -286.431 -227.852 GPRESSURE: 45739500 -424.641 540.186 -420.334 327.396 -312.475 -142.769 -409.73 -412.243 -315.656 PRESSAVG: 45739500 17.5572 -33.2071 32.4954 -33.2071 30.3059 -49.5611 32.4954 -49.5611 20.7643 GPRESSAVG: 45739500 17.9873 -34.6671 32.4828 -32.9828 30.4772 -49.7282 33.2328 -49.5574 19.0588 TIMING: 45739500 CPU: 27754.5, 0.00846815/step Wall: 27754.5, 0.00846815/step, 10.0218 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45739500 1849.2463 10249.9980 6879.9173 73.7985 -67834.8714 -576.2122 0.0000 0.0000 22051.2613 -27306.8622 311.6656 -49358.1235 -27128.7796 311.2988 -369.2456 -350.9242 312656.3883 22.8758 22.5078 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 548.535 -59.458 9.8808 -59.458 -243.38 65.5519 9.8808 65.5519 -322.778 GPRESSURE: 45740000 475.218 -328.472 -40.3813 117.048 -243.503 -7.17104 -133.725 206.051 -182.141 PRESSAVG: 45740000 59.3757 55.0497 74.1639 55.0497 5.08507 84.0383 74.1639 84.0383 -23.999 GPRESSAVG: 45740000 57.0042 54.7556 73.8992 55.2326 4.4634 83.9981 71.1677 82.3753 -25.0528 TIMING: 45740000 CPU: 27758.7, 0.00846944/step Wall: 27758.7, 0.00846944/step, 10.0222 hours remaining, 3875.109375 MB of memory 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 1856.7549 10450.9436 6869.0476 88.4201 -67927.4079 -556.1216 0.0000 0.0000 22247.6269 -26970.7363 314.4410 -49218.3632 -26796.9746 310.3992 -5.8741 16.5246 311255.3413 13.4872 12.1383 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45740000 PRESSURE: 45740500 -762.111 72.2091 283.673 72.2091 -100.515 409.622 283.673 409.622 -357.818 GPRESSURE: 45740500 -659.152 101.793 240.118 42.3693 -120.843 377.762 70.1983 474.443 -408.241 PRESSAVG: 45740500 28.1593 -29.4654 20.8657 -29.4654 58.2786 -2.06445 20.8657 -2.06445 -17.835 GPRESSAVG: 45740500 30.0648 -29.6272 21.8651 -27.9794 56.6706 -1.98871 22.361 -2.53099 -18.8969 TIMING: 45740500 CPU: 27763, 0.00843986/step Wall: 27763, 0.00843986/step, 9.986 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45740500 1894.6404 10495.2307 6901.1019 82.2388 -67786.1623 -729.1849 0.0000 0.0000 21925.6756 -27216.4598 309.8907 -49142.1354 -27041.9919 311.2976 -406.8146 -396.0788 312048.7244 22.8677 22.6128 LDB: ============= START OF LOAD BALANCING ============== 27766.6 LDB: ============== END OF LOAD BALANCING =============== 27766.6 LDB: =============== DONE WITH MIGRATION ================ 27766.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27767 LDB: Largest compute 1282 load 0.041564 is 13.9% of average load 0.299410 LDB: Average compute 0.010244 is 3.4% of average load 0.299410 LDB: TIME 27767 LOAD: AVG 0.29941 MAX 0.327433 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27767 LOAD: AVG 0.29941 MAX 0.327433 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27767 LOAD: AVG 0.29941 MAX 0.315876 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27767 LDB: =============== DONE WITH MIGRATION ================ 27767 Info: useSync: 1 useProxySync: 0 PRESSURE: 45741000 325.453 339.934 74.181 339.934 88.4456 -55.3508 74.181 -55.3508 284.884 GPRESSURE: 45741000 372.018 464.244 99.6641 97.1429 12.2686 -21.1572 -28.732 29.3887 371.321 PRESSAVG: 45741000 -18.8408 10.7957 -8.62946 10.7957 62.8964 40.5467 -8.62946 40.5467 11.1376 GPRESSAVG: 45741000 -17.9335 9.45168 -11.0884 10.464 64.0743 38.6303 -5.84133 40.8037 9.15087 TIMING: 45741000 CPU: 27767.2, 0.00844299/step Wall: 27767.2, 0.00844299/step, 9.98852 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45741000 1933.4127 10452.8340 6905.2567 81.1758 -67920.9113 -542.9467 0.0000 0.0000 21825.1134 -27266.0654 308.4693 -49091.1788 -27105.8345 310.4608 232.9275 251.8690 311299.1754 18.3978 18.4305 PRESSURE: 45741500 193.76 257.876 214.159 257.876 232.628 311.868 214.159 311.868 299.436 GPRESSURE: 45741500 224.172 318.98 268.58 159.081 409.433 338.177 297.712 293.665 200.865 PRESSAVG: 45741500 -31.1957 -14.452 34.2636 -14.452 51.3452 64.4611 34.2636 64.4611 -2.0308 GPRESSAVG: 45741500 -34.0229 -11.5635 36.201 -15.0393 51.4714 65.1396 33.8437 64.3409 -2.88567 TIMING: 45741500 CPU: 27771.4, 0.00844565/step Wall: 27771.4, 0.00844565/step, 9.9905 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45741500 1803.7428 10337.7300 6872.4456 80.2571 -67957.8446 -473.1070 0.0000 0.0000 22138.5675 -27198.2085 312.8996 -49336.7761 -27022.5775 310.3247 241.9414 278.1570 311242.9823 6.0396 4.8543 PRESSURE: 45742000 -225.253 282.868 99.5079 282.868 208.93 66.8622 99.5079 66.8622 -539.64 GPRESSURE: 45742000 -208.206 238.07 134.162 347.907 176.986 170.842 74.6899 50.274 -401.997 PRESSAVG: 45742000 -40.2512 40.8714 44.0076 40.8714 12.9926 15.8607 44.0076 15.8607 -7.84596 GPRESSAVG: 45742000 -39.5317 37.816 44.169 41.7746 12.9314 14.8682 43.7205 18.5332 -6.28271 TIMING: 45742000 CPU: 27775.7, 0.00849739/step Wall: 27775.7, 0.00849739/step, 10.0505 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45742000 1804.5102 10389.4604 6906.2119 82.2344 -67726.4007 -676.6202 0.0000 0.0000 21998.4142 -27222.1897 310.9187 -49220.6039 -27049.3412 310.3977 -185.3211 -144.4055 310617.6398 -11.7015 -10.9610 LDB: ============= START OF LOAD BALANCING ============== 27780.2 LDB: ============== END OF LOAD BALANCING =============== 27780.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27780.2 LDB: ============= START OF LOAD BALANCING ============== 27780.5 LDB: Largest compute 128 load 0.041618 is 13.9% of average load 0.299574 LDB: Average compute 0.010241 is 3.4% of average load 0.299574 LDB: TIME 27780.5 LOAD: AVG 0.299574 MAX 0.319554 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27780.5 LOAD: AVG 0.299574 MAX 0.319554 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27780.5 LOAD: AVG 0.299574 MAX 0.315736 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27780.5 LDB: =============== DONE WITH MIGRATION ================ 27780.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45742500 49.7695 257.714 311.278 257.714 214.994 -79.4998 311.278 -79.4998 84.2868 GPRESSURE: 45742500 154.276 308.166 489.425 150.163 140.111 -206.643 331.429 -40.456 153.362 PRESSAVG: 45742500 -51.8533 28.8051 68.442 28.8051 78.239 -5.61527 68.442 -5.61527 17.1381 GPRESSAVG: 45742500 -51.1078 29.8771 69.0903 26.6041 77.7675 -7.03363 69.9043 -5.87146 16.4047 TIMING: 45742500 CPU: 27779.9, 0.00845641/step Wall: 27779.9, 0.00845641/step, 10.0009 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45742500 1828.6802 10323.1001 6887.2472 77.4709 -67854.6655 -576.1748 0.0000 0.0000 21911.7617 -27402.5802 309.6940 -49314.3419 -27216.8239 310.0708 116.3501 149.2499 311078.2339 14.5079 14.3548 PRESSURE: 45743000 157.156 135.758 -272.84 135.758 -126.193 -339.747 -272.84 -339.747 -84.4598 GPRESSURE: 45743000 354.222 61.8606 -281.066 184.927 -174.48 -542.825 -263.81 -246.623 -142.468 PRESSAVG: 45743000 42.8704 -36.6952 6.34079 -36.6952 38.3947 -37.8238 6.34079 -37.8238 4.68464 GPRESSAVG: 45743000 41.9944 -39.4301 5.1353 -35.1822 39.638 -37.1875 7.73626 -39.1757 4.68225 TIMING: 45743000 CPU: 27784.1, 0.0084655/step Wall: 27784.1, 0.0084655/step, 10.0105 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45743000 1849.9159 10407.4990 6820.3080 74.3892 -67722.3073 -617.0811 0.0000 0.0000 21773.5857 -27413.6905 307.7411 -49187.2763 -27251.9159 310.1540 -17.8323 12.4248 310424.3579 28.6499 28.7715 PRESSURE: 45743500 457.467 241.048 -3.71964 241.048 338.251 -529.589 -3.71964 -529.589 233.502 GPRESSURE: 45743500 458.17 218.075 -177.328 250.154 490.213 -363.442 -78.2192 -284.594 101.885 PRESSAVG: 45743500 -8.1242 -10.9246 14.3046 -10.9246 7.1324 -15.3452 14.3046 -15.3452 14.5593 GPRESSAVG: 45743500 -10.224 -11.275 12.6174 -11.4147 6.30224 -13.1271 12.7 -15.4418 15.6454 TIMING: 45743500 CPU: 27788.3, 0.00846899/step Wall: 27788.3, 0.00846899/step, 10.0134 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45743500 1840.4035 10265.3167 6860.9765 80.5228 -67870.3953 -634.3265 0.0000 0.0000 22057.9147 -27399.5875 311.7597 -49457.5022 -27222.6244 309.5681 343.0733 350.0894 310387.2927 4.5225 3.9079 LDB: ============= START OF LOAD BALANCING ============== 27793.7 LDB: ============== END OF LOAD BALANCING =============== 27793.7 LDB: =============== DONE WITH MIGRATION ================ 27793.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27794 LDB: Largest compute 1400 load 0.043931 is 14.7% of average load 0.298238 LDB: Average compute 0.010220 is 3.4% of average load 0.298238 LDB: TIME 27794 LOAD: AVG 0.298238 MAX 0.326225 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27794 LOAD: AVG 0.298238 MAX 0.326225 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27794 LOAD: AVG 0.298238 MAX 0.31434 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27794 LDB: =============== DONE WITH MIGRATION ================ 27794 Info: useSync: 1 useProxySync: 0 PRESSURE: 45744000 -162.948 97.338 -18.7703 97.338 -162.511 300.619 -18.7703 300.619 -258.318 GPRESSURE: 45744000 25.6209 334.674 29.9024 59.1695 -352.101 282.667 -82.9052 191.514 -182.367 PRESSAVG: 45744000 -64.3197 39.6849 -16.1262 39.6849 14.0443 22.9475 -16.1262 22.9475 2.95934 GPRESSAVG: 45744000 -61.4703 40.1598 -16.1008 40.6319 14.5671 23.4837 -16.742 23.4496 1.74403 TIMING: 45744000 CPU: 27792.6, 0.00845181/step Wall: 27792.6, 0.00845181/step, 9.99192 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45744000 1883.1464 10408.1431 6828.7403 89.4085 -67810.1137 -629.4434 0.0000 0.0000 21850.0663 -27380.0524 308.8220 -49230.1187 -27224.6119 308.9340 -194.5924 -169.6155 311851.4028 -15.7720 -15.0531 PRESSURE: 45744500 -229.259 -180.965 -24.2405 -180.965 70.0879 28.8641 -24.2405 28.8641 -155.815 GPRESSURE: 45744500 -200.848 35.4828 -25.0056 30.3178 118.046 -149.693 23.6044 -41.9951 -143.183 PRESSAVG: 45744500 -0.291976 11.3889 0.972718 11.3889 -49.7528 65.4003 0.972718 65.4003 0.689819 GPRESSAVG: 45744500 -1.04898 12.304 4.4593 9.15382 -48.8717 65.174 1.90633 65.664 -0.436444 TIMING: 45744500 CPU: 27796.8, 0.00839432/step Wall: 27796.8, 0.00839432/step, 9.92278 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45744500 1868.0319 10352.7008 6860.8638 90.7737 -67692.3922 -619.1645 0.0000 0.0000 21987.6166 -27151.5700 310.7661 -49139.1866 -26974.5992 309.6952 -104.9955 -75.3283 311117.3407 -16.4517 -16.7857 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 -138.924 -115.573 -47.625 -115.573 189.606 198.477 -47.625 198.477 -875.607 GPRESSURE: 45745000 -182.224 -238.225 -114.699 -40.4676 89.2861 220.402 -42.2527 -9.93644 -697.753 PRESSAVG: 45745000 -24.8848 13.0172 7.82794 13.0172 97.142 -35.0669 7.82794 -35.0669 -19.8492 GPRESSAVG: 45745000 -25.3884 14.079 7.034 13.8335 96.6179 -36.2961 7.03721 -36.6256 -19.8101 TIMING: 45745000 CPU: 27801, 0.00849852/step Wall: 27801, 0.00849852/step, 10.0448 hours remaining, 3875.109375 MB of memory 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 1895.6779 10289.1078 6866.7245 86.5102 -67869.9021 -388.3864 0.0000 0.0000 21908.1985 -27212.0697 309.6436 -49120.2681 -27042.6779 309.8311 -274.9748 -263.5637 312396.1818 17.4693 17.1398 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45745000 PRESSURE: 45745500 -457.702 -304.04 98.9901 -304.04 -132.265 158.203 98.9901 158.203 -10.0593 GPRESSURE: 45745500 -366.395 -149.316 32.5041 -438.113 -157.176 28.422 169.359 251.228 1.72805 PRESSAVG: 45745500 -39.3136 0.6538 23.9914 0.6538 24.5609 50.0653 23.9914 50.0653 8.085 GPRESSAVG: 45745500 -40.4034 1.54317 24.1242 0.275019 25.5085 49.251 25.3082 51.7771 8.35213 TIMING: 45745500 CPU: 27805.2, 0.00840388/step Wall: 27805.2, 0.00840388/step, 9.93175 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45745500 1839.3572 10430.7578 6919.1613 86.3989 -67593.7002 -691.0601 0.0000 0.0000 21985.9268 -27023.1583 310.7422 -49009.0851 -26849.5801 311.1522 -200.0088 -173.9474 311162.0345 -2.2226 -2.1809 LDB: ============= START OF LOAD BALANCING ============== 27807.2 LDB: ============== END OF LOAD BALANCING =============== 27807.2 LDB: =============== DONE WITH MIGRATION ================ 27807.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27807.5 LDB: Largest compute 586 load 0.043500 is 14.5% of average load 0.299768 LDB: Average compute 0.010242 is 3.4% of average load 0.299768 LDB: TIME 27807.5 LOAD: AVG 0.299768 MAX 0.325217 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27807.5 LOAD: AVG 0.299768 MAX 0.325217 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27807.5 LOAD: AVG 0.299768 MAX 0.315993 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27807.5 LDB: =============== DONE WITH MIGRATION ================ 27807.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45746000 -480.453 257.545 -136.236 257.545 545.383 -3.33777 -136.236 -3.33777 312.811 GPRESSURE: 45746000 -346.004 304.201 -194.647 260.256 367.776 -104.752 14.5919 -8.67918 439.956 PRESSAVG: 45746000 -21.4989 14.4355 1.0286 14.4355 13.6212 37.028 1.0286 37.028 -16.9852 GPRESSAVG: 45746000 -21.473 12.5055 0.403467 15.1111 12.048 37.7474 3.5014 38.3723 -18.025 TIMING: 45746000 CPU: 27809.5, 0.00845543/step Wall: 27809.5, 0.00845543/step, 9.9915 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45746000 1899.4108 10442.7662 6901.7840 74.7915 -67702.7537 -539.5811 0.0000 0.0000 22031.1667 -26892.4156 311.3816 -48923.5824 -26720.0743 312.0199 125.9140 153.9092 311025.4359 -8.2876 -9.1500 PRESSURE: 45746500 105.474 -151.301 -53.6564 -151.301 226.424 -46.5469 -53.6564 -46.5469 123.497 GPRESSURE: 45746500 245.884 -133.521 -106.643 -119.735 143.254 -155.944 -92.1232 173.929 140.921 PRESSAVG: 45746500 -10.9391 43.2516 -25.5686 43.2516 6.33178 47.5757 -25.5686 47.5757 17.4221 GPRESSAVG: 45746500 -10.5796 41.6853 -24.2827 44.8808 5.14066 46.6925 -25.1955 47.2796 16.8277 TIMING: 45746500 CPU: 27813.7, 0.00845553/step Wall: 27813.7, 0.00845553/step, 9.99045 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45746500 1871.0020 10335.7007 6881.0281 80.5935 -67680.0115 -418.6544 0.0000 0.0000 21965.5116 -26964.8299 310.4537 -48930.3415 -26786.9635 311.4772 151.7985 176.6862 311165.9447 4.2716 3.7962 PRESSURE: 45747000 -152.097 37.6081 -133.738 37.6081 394.76 115.336 -133.738 115.336 -281.05 GPRESSURE: 45747000 -32.8277 98.0833 73.156 215.671 297.425 283.136 214.704 168.836 -224.67 PRESSAVG: 45747000 -14.1127 7.92193 -7.16426 7.92193 67.635 -22.9093 -7.16426 -22.9093 5.40625 GPRESSAVG: 45747000 -14.7402 9.43109 -9.44201 8.79697 65.9754 -24.3828 -6.68165 -21.1453 7.30721 TIMING: 45747000 CPU: 27817.9, 0.00851508/step Wall: 27817.9, 0.00851508/step, 10.0596 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45747000 1834.7161 10266.6153 6918.2114 85.4323 -67591.5270 -499.6971 0.0000 0.0000 21868.3895 -27117.8595 309.0810 -48986.2490 -26937.7260 310.9080 -12.7958 13.3090 311240.6604 19.6428 19.5141 LDB: ============= START OF LOAD BALANCING ============== 27820.7 LDB: ============== END OF LOAD BALANCING =============== 27820.7 LDB: =============== DONE WITH MIGRATION ================ 27820.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27821.1 LDB: Largest compute 2961 load 0.043585 is 14.6% of average load 0.298659 LDB: Average compute 0.010193 is 3.4% of average load 0.298659 LDB: TIME 27821.1 LOAD: AVG 0.298659 MAX 0.322938 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27821.1 LOAD: AVG 0.298659 MAX 0.322938 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27821.1 LOAD: AVG 0.298659 MAX 0.315006 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27821.1 LDB: =============== DONE WITH MIGRATION ================ 27821.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45747500 61.6586 3.9717 108.051 3.9717 189.57 65.2233 108.051 65.2233 616.658 GPRESSURE: 45747500 210.471 40.3278 178.537 4.0943 193.822 113.37 57.2123 64.0247 580.725 PRESSAVG: 45747500 3.80252 22.6649 -15.2904 22.6649 -0.0892322 6.52115 -15.2904 6.52115 14.3303 GPRESSAVG: 45747500 3.88425 24.472 -14.2779 24.8458 0.104993 7.21313 -14.6261 6.51185 13.0977 TIMING: 45747500 CPU: 27822.1, 0.00841635/step Wall: 27822.1, 0.00841635/step, 9.94182 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45747500 1819.0466 10387.3121 6868.1950 78.1193 -67846.6818 -638.8689 0.0000 0.0000 22092.2717 -27240.6060 312.2453 -49332.8777 -27069.7337 311.1406 289.2955 328.3390 310782.7812 6.0145 5.6957 PRESSURE: 45748000 -525.537 -184.122 5.4365 -184.122 -747.709 -81.6961 5.4365 -81.6961 -379.745 GPRESSURE: 45748000 -442.373 82.0414 -48.9321 -122.731 -720.221 -226.63 -166.217 91.8735 -490.179 PRESSAVG: 45748000 21.6552 132.802 -11.1741 132.802 23.2782 -8.76348 -11.1741 -8.76348 -22.4372 GPRESSAVG: 45748000 21.2673 134.622 -13.1008 135.243 23.61 -9.36746 -11.9775 -9.35317 -21.5882 TIMING: 45748000 CPU: 27826.4, 0.00844305/step Wall: 27826.4, 0.00844305/step, 9.97218 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45748000 1862.1264 10337.9026 6870.7473 79.5683 -67356.7650 -932.0563 0.0000 0.0000 21917.3069 -27221.1698 309.7724 -49138.4767 -27056.1759 311.0624 -550.9969 -550.9244 311184.3697 7.4987 7.7630 PRESSURE: 45748500 290.797 94.1889 176.218 94.1889 -158.668 377.45 176.218 377.45 794.336 GPRESSURE: 45748500 280.948 136.842 75.9872 60.2774 -163.513 212.907 96.354 548.404 929.226 PRESSAVG: 45748500 41.732 96.9503 4.32155 96.9503 -54.8418 42.3158 4.32155 42.3158 -33.0007 GPRESSAVG: 45748500 41.0682 96.1917 3.47352 95.3279 -54.8454 42.4219 3.65088 42.6649 -34.215 TIMING: 45748500 CPU: 27830.6, 0.00850513/step Wall: 27830.6, 0.00850513/step, 10.0443 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45748500 1819.2142 10389.9907 6891.2546 78.4624 -67677.6982 -591.7773 0.0000 0.0000 21982.3322 -27108.2214 310.6914 -49090.5536 -26937.5231 310.6776 308.8218 348.8871 310113.5980 -15.3702 -15.9974 LDB: ============= START OF LOAD BALANCING ============== 27834.3 LDB: ============== END OF LOAD BALANCING =============== 27834.3 LDB: =============== DONE WITH MIGRATION ================ 27834.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27834.6 LDB: Largest compute 2970 load 0.043016 is 14.3% of average load 0.300642 LDB: Average compute 0.010256 is 3.4% of average load 0.300642 LDB: TIME 27834.6 LOAD: AVG 0.300642 MAX 0.324365 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27834.6 LOAD: AVG 0.300642 MAX 0.324365 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27834.6 LOAD: AVG 0.300642 MAX 0.317142 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27834.6 LDB: =============== DONE WITH MIGRATION ================ 27834.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45749000 772.178 167.582 -340.49 167.582 163.886 -142.638 -340.49 -142.638 382.28 GPRESSURE: 45749000 848.318 34.687 -268.632 350.728 211.923 -137.231 -288.991 -9.06871 356.641 PRESSAVG: 45749000 16.7907 63.6063 31.6944 63.6063 -25.2951 -101.021 31.6944 -101.021 44.2524 GPRESSAVG: 45749000 16.5292 66.199 31.814 64.7538 -24.4269 -101.38 33.2838 -100.88 44.2207 TIMING: 45749000 CPU: 27834.9, 0.00847772/step Wall: 27834.9, 0.00847772/step, 10.0108 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45749000 1891.7753 10387.5660 6815.0259 82.2874 -67885.5274 -420.3224 0.0000 0.0000 21956.8491 -27172.3461 310.3313 -49129.1952 -27002.6378 311.5361 439.4480 472.2939 312432.7013 11.9160 12.1077 PRESSURE: 45749500 -279.115 153.376 -143.601 153.376 -307.498 -268.331 -143.601 -268.331 -25.1171 GPRESSURE: 45749500 -249.841 39.9834 -132.076 231.023 -319.697 -212.101 -221.999 -110.293 129.025 PRESSAVG: 45749500 -15.1919 65.4986 65.5296 65.4986 8.01618 2.81505 65.5296 2.81505 22.8794 GPRESSAVG: 45749500 -14.9869 65.1153 66.415 64.4022 8.58646 3.78913 63.4558 1.16297 22.4052 TIMING: 45749500 CPU: 27839.1, 0.00846278/step Wall: 27839.1, 0.00846278/step, 9.99195 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45749500 1840.7222 10433.3577 6820.5630 78.2819 -67749.6368 -569.8325 0.0000 0.0000 21748.7829 -27397.7615 307.3905 -49146.5444 -27228.0786 309.7010 -203.9098 -146.8378 312104.3637 5.2346 5.3349 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 -434.362 -85.6971 181.167 -85.6971 -109.978 175.376 181.167 175.376 324.447 GPRESSURE: 45750000 -531.012 225.268 125.47 -111.536 -138.506 63.0532 317.302 -35.5193 524.59 PRESSAVG: 45750000 45.6349 -15.7901 -48.8753 -15.7901 -54.1301 -32.2676 -48.8753 -32.2676 -31.458 GPRESSAVG: 45750000 45.1231 -14.2598 -46.6118 -16.3769 -55.0494 -33.2432 -49.5084 -30.1068 -28.9719 TIMING: 45750000 CPU: 27843.3, 0.00849694/step Wall: 27843.3, 0.00849694/step, 10.0311 hours remaining, 3875.109375 MB of memory 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 1813.7938 10428.8039 6857.9992 100.3539 -67465.3579 -891.4200 0.0000 0.0000 22007.7463 -27148.0809 311.0506 -49155.8272 -26971.3650 310.4000 -73.2979 -48.3092 310830.4006 -13.3177 -12.9661 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45750000 LDB: ============= START OF LOAD BALANCING ============== 27847.9 LDB: ============== END OF LOAD BALANCING =============== 27847.9 LDB: =============== DONE WITH MIGRATION ================ 27847.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27848.2 LDB: Largest compute 2970 load 0.042364 is 14.1% of average load 0.300884 LDB: Average compute 0.010242 is 3.4% of average load 0.300884 LDB: TIME 27848.2 LOAD: AVG 0.300884 MAX 0.325203 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27848.2 LOAD: AVG 0.300884 MAX 0.325203 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27848.2 LOAD: AVG 0.300884 MAX 0.316492 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27848.2 LDB: =============== DONE WITH MIGRATION ================ 27848.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45750500 259.157 -160.393 497.182 -160.393 -165.695 23.2987 497.182 23.2987 -49.0667 GPRESSURE: 45750500 288.92 -308.052 393.259 -125.584 -130.408 186.276 406.743 -79.1956 -54.496 PRESSAVG: 45750500 13.5998 23.0939 47.1762 23.0939 18.1867 7.07767 47.1762 7.07767 3.29481 GPRESSAVG: 45750500 14.7986 22.3168 46.65 22.5765 18.1567 9.16552 47.0638 5.80103 3.40437 TIMING: 45750500 CPU: 27847.6, 0.00851381/step Wall: 27847.6, 0.00851381/step, 10.0498 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45750500 1896.2896 10473.5249 6826.2882 71.3518 -67809.5573 -608.1317 0.0000 0.0000 21906.6227 -27243.6118 309.6214 -49150.2344 -27072.6824 312.0748 14.7983 34.6720 310761.1287 11.6938 12.1199 PRESSURE: 45751000 -610.563 134.332 84.4025 134.332 -330.06 -237.753 84.4025 -237.753 -382.424 GPRESSURE: 45751000 -517.97 123.184 10.1205 88.8758 -438.741 -269.659 99.1379 -212.807 -369.837 PRESSAVG: 45751000 38.063 -42.1088 -2.23633 -42.1088 -58.4833 41.8137 -2.23633 41.8137 8.85351 GPRESSAVG: 45751000 38.3194 -43.7434 -0.299209 -39.778 -56.9364 42.2902 -3.51112 42.9694 7.46609 TIMING: 45751000 CPU: 27851.8, 0.00848574/step Wall: 27851.8, 0.00848574/step, 10.0155 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45751000 1885.8126 10484.7114 6851.9081 72.0699 -67649.5221 -706.1399 0.0000 0.0000 21853.2661 -27207.8938 308.8672 -49061.1599 -27039.4295 310.7894 -441.0157 -442.1828 310480.1288 -3.8556 -3.7170 PRESSURE: 45751500 -124.125 260.026 131.215 260.026 -90.7115 -216.081 131.215 -216.081 357.042 GPRESSURE: 45751500 -120.872 385.393 1.54784 229.99 92.4308 -218.014 -18.2919 -246.208 173.831 PRESSAVG: 45751500 20.6651 1.66593 -25.6441 1.66593 12.6205 58.0292 -25.6441 58.0292 -21.2568 GPRESSAVG: 45751500 19.8405 3.1398 -26.6041 1.95991 11.2855 58.7 -24.4397 59.1851 -21.6437 TIMING: 45751500 CPU: 27856.1, 0.00843812/step Wall: 27856.1, 0.00843812/step, 9.95815 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45751500 1859.9016 10433.2957 6874.0098 82.3085 -67796.3895 -603.6600 0.0000 0.0000 21918.3021 -27232.2318 309.7864 -49150.5339 -27062.4607 311.0070 47.4018 48.4633 311729.3111 4.0096 3.1608 LDB: ============= START OF LOAD BALANCING ============== 27861.4 LDB: ============== END OF LOAD BALANCING =============== 27861.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27861.4 LDB: ============= START OF LOAD BALANCING ============== 27861.7 LDB: Largest compute 2961 load 0.042459 is 14.1% of average load 0.300768 LDB: Average compute 0.010266 is 3.4% of average load 0.300768 LDB: TIME 27861.7 LOAD: AVG 0.300768 MAX 0.330974 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27861.7 LOAD: AVG 0.300768 MAX 0.330974 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27861.7 LOAD: AVG 0.300768 MAX 0.317183 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27861.7 LDB: =============== DONE WITH MIGRATION ================ 27861.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45752000 -500.105 -139.477 117.27 -139.477 443.467 19.6562 117.27 19.6562 -18.7142 GPRESSURE: 45752000 -176.965 -47.8875 54.0881 -136.886 118.854 51.6845 100.717 245.318 4.58287 PRESSAVG: 45752000 -30.9686 -10.8337 -77.1702 -10.8337 -1.96995 17.0778 -77.1702 17.0778 8.72787 GPRESSAVG: 45752000 -32.5834 -10.0415 -79.459 -10.9972 -0.0953466 15.7491 -79.0339 16.6 9.35071 TIMING: 45752000 CPU: 27860.3, 0.00846244/step Wall: 27860.3, 0.00846244/step, 9.98568 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45752000 1786.9972 10409.4484 6892.5622 74.5377 -67666.2150 -636.4751 0.0000 0.0000 21861.5657 -27277.5789 308.9845 -49139.1446 -27107.4799 309.5075 -25.1173 -17.8428 310447.1968 -8.0702 -7.7760 PRESSURE: 45752500 184.849 -53.7213 -453.827 -53.7213 406.564 172.764 -453.827 172.764 -205.169 GPRESSURE: 45752500 320.174 -97.0562 -323.76 35.1357 365.076 14.4972 -365.309 10.1301 -179.909 PRESSAVG: 45752500 -2.48877 38.5831 -0.360829 38.5831 -30.8487 -38.7262 -0.360829 -38.7262 11.6583 GPRESSAVG: 45752500 -3.04007 39.5349 0.837644 37.4777 -30.8985 -36.9571 -1.87041 -40.5805 7.98964 TIMING: 45752500 CPU: 27864.5, 0.00844818/step Wall: 27864.5, 0.00844818/step, 9.96767 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45752500 1885.9856 10422.7067 6867.1773 83.5892 -67540.1052 -656.9324 0.0000 0.0000 21888.7785 -27048.8003 309.3692 -48937.5788 -26881.0593 309.5480 128.7479 168.4470 310709.6253 -7.2264 -8.6497 PRESSURE: 45753000 -413.991 153.047 -154.448 153.047 -608.738 -4.55021 -154.448 -4.55021 282.948 GPRESSURE: 45753000 -244.993 131.936 10.5302 -76.0229 -589.059 96.1406 -16.251 -21.8113 148.662 PRESSAVG: 45753000 -27.5067 48.2576 -46.6593 48.2576 33.0615 25.1767 -46.6593 25.1767 19.6634 GPRESSAVG: 45753000 -26.8811 48.9787 -47.3689 46.8334 32.2655 23.0454 -46.6164 26.0147 21.1491 TIMING: 45753000 CPU: 27868.8, 0.00851243/step Wall: 27868.8, 0.00851243/step, 10.0423 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45753000 1926.6570 10499.8570 6909.3942 86.7980 -67695.6916 -744.0349 0.0000 0.0000 21863.4105 -27153.6098 309.0106 -49017.0203 -26986.1475 310.7236 -246.5938 -228.4633 311579.2671 8.4061 8.8445 PRESSURE: 45753500 -114.665 100.632 246.74 100.632 -566.321 7.61325 246.74 7.61325 372.911 GPRESSURE: 45753500 -62.013 107.809 189.881 0.627486 -486.996 -112.74 116.608 -11.3694 358.485 PRESSAVG: 45753500 -15.276 -19.5433 37.3429 -19.5433 -5.22937 31.0019 37.3429 31.0019 -27.0807 GPRESSAVG: 45753500 -17.7654 -21.1603 37.411 -18.7987 -5.04003 31.1838 37.2357 31.8648 -26.8466 TIMING: 45753500 CPU: 27873, 0.00844168/step Wall: 27873, 0.00844168/step, 9.95766 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45753500 1921.7493 10333.0791 6875.5501 80.9369 -67822.0840 -616.2594 0.0000 0.0000 21919.8787 -27307.1493 309.8087 -49227.0280 -27129.6952 311.4115 -102.6916 -63.5079 311451.5522 -15.8621 -16.5507 LDB: ============= START OF LOAD BALANCING ============== 27875 LDB: ============== END OF LOAD BALANCING =============== 27875 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27875 LDB: ============= START OF LOAD BALANCING ============== 27875.3 LDB: Largest compute 87 load 0.043987 is 14.7% of average load 0.299007 LDB: Average compute 0.010195 is 3.4% of average load 0.299007 LDB: TIME 27875.3 LOAD: AVG 0.299007 MAX 0.323815 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27875.3 LOAD: AVG 0.299007 MAX 0.323815 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27875.3 LOAD: AVG 0.299007 MAX 0.314899 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27875.3 LDB: =============== DONE WITH MIGRATION ================ 27875.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45754000 43.7094 -49.4278 95.7909 -49.4278 436.96 214.558 95.7909 214.558 101.319 GPRESSURE: 45754000 -10.1992 -69.0654 -50.6335 -51.7671 461.926 171.266 -31.3352 408.322 183.291 PRESSAVG: 45754000 8.26228 3.90133 -0.96535 3.90133 -24.4357 50.3564 -0.96535 50.3564 -32.7127 GPRESSAVG: 45754000 8.29613 2.72042 -1.60196 5.9505 -24.1499 50.8875 -0.847654 47.1932 -32.6624 TIMING: 45754000 CPU: 27877.2, 0.00848181/step Wall: 27877.2, 0.00848181/step, 10.0038 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45754000 1874.0608 10427.0766 6898.0235 87.4665 -67663.7265 -601.8755 0.0000 0.0000 22048.3146 -26930.6601 311.6240 -48978.9747 -26766.4300 310.8470 193.9959 211.6725 312261.6452 -16.2954 -16.1721 PRESSURE: 45754500 574.988 -111.743 -259.047 -111.743 894.181 123.644 -259.047 123.644 328.25 GPRESSURE: 45754500 549.722 -133.444 -264.929 -169.197 972.936 163.748 -172.007 219.776 334 PRESSAVG: 45754500 -43.3679 20.445 -53.8292 20.445 -13.9663 137.031 -53.8292 137.031 3.966 GPRESSAVG: 45754500 -43.9726 18.4319 -53.9159 18.168 -13.1737 134.052 -53.8324 138.012 1.94213 TIMING: 45754500 CPU: 27881.5, 0.00847375/step Wall: 27881.5, 0.00847375/step, 9.99314 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45754500 1846.7030 10318.8105 6871.9686 89.1117 -67675.5221 -620.6466 0.0000 0.0000 22049.8054 -27119.7696 311.6451 -49169.5750 -26944.3748 311.5565 599.1397 618.8862 310587.9016 -17.7894 -18.4014 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 378.742 24.6567 170.12 24.6567 34.0851 -164.746 170.12 -164.746 19.979 GPRESSURE: 45755000 242.543 -261.386 153.676 41.122 -191.643 -86.2127 163.68 -206.195 348.517 PRESSAVG: 45755000 -7.83558 6.11582 -66.6232 6.11582 -39.7169 18.6378 -66.6232 18.6378 0.411314 GPRESSAVG: 45755000 -7.47432 4.94578 -67.7328 6.04669 -40.7197 18.7909 -66.1237 19.8194 1.38279 TIMING: 45755000 CPU: 27885.7, 0.00856489/step Wall: 27885.7, 0.00856489/step, 10.0994 hours remaining, 3875.109375 MB of memory 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 1881.2018 10400.2613 6840.6063 82.0794 -67581.7436 -630.3599 0.0000 0.0000 21918.9866 -27088.9681 309.7961 -49007.9547 -26921.2286 311.0384 144.2686 133.1389 311393.3429 -15.7137 -15.6038 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45755000 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 ============== 27888.9 LDB: Largest compute 2961 load 0.043387 is 14.4% of average load 0.300724 LDB: Average compute 0.010254 is 3.4% of average load 0.300724 LDB: TIME 27888.9 LOAD: AVG 0.300724 MAX 0.321532 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27888.9 LOAD: AVG 0.300724 MAX 0.321532 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27888.9 LOAD: AVG 0.300724 MAX 0.317183 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27888.9 LDB: =============== DONE WITH MIGRATION ================ 27888.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45755500 534.005 -31.3983 141.939 -31.3983 447.791 -30.4313 141.939 -30.4313 346.447 GPRESSURE: 45755500 427.286 -148.588 223.464 2.53928 311.387 137.372 73.713 -70.1343 626.282 PRESSAVG: 45755500 36.1289 62.822 -79.1498 62.822 -7.27996 3.53064 -79.1498 3.53064 4.96113 GPRESSAVG: 45755500 35.9329 63.755 -78.1584 64.291 -5.23039 3.53393 -80.3535 2.62177 4.73275 TIMING: 45755500 CPU: 27890, 0.00853021/step Wall: 27890, 0.00853021/step, 10.0574 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45755500 1880.7799 10359.1026 6900.8854 86.6536 -67668.3874 -371.7265 0.0000 0.0000 22010.7381 -26801.9543 311.0929 -48812.6925 -26628.5686 311.1095 442.7477 454.9852 310888.0952 11.2700 11.8117 PRESSURE: 45756000 -191.284 177.704 -320.82 177.704 -492.654 13.224 -320.82 13.224 -886.285 GPRESSURE: 45756000 -145.915 435.023 -444.386 168.157 -413.129 74.1227 -239.488 -101.899 -872.468 PRESSAVG: 45756000 49.8056 21.3903 -36.0346 21.3903 -29.1841 -14.9757 -36.0346 -14.9757 10.262 GPRESSAVG: 45756000 48.2366 20.7073 -34.6641 22.8114 -28.6535 -15.5434 -36.1809 -13.9932 9.64996 TIMING: 45756000 CPU: 27894.3, 0.00850153/step Wall: 27894.3, 0.00850153/step, 10.0224 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45756000 1919.4999 10293.3166 6890.5950 75.7338 -67914.9016 -604.0843 0.0000 0.0000 22016.1074 -27323.7332 311.1688 -49339.8405 -27147.2833 310.9275 -523.4076 -477.1707 311272.3896 10.2945 9.7444 PRESSURE: 45756500 -521.774 -202.997 -159.634 -202.997 -30.8998 -180.049 -159.634 -180.049 -25.9957 GPRESSURE: 45756500 -301.179 -166.984 -180.683 -191.028 -83.1282 -186.808 -142.393 -400.34 -79.1931 PRESSAVG: 45756500 11.8766 48.0823 -47.5879 48.0823 -33.3097 5.58655 -47.5879 5.58655 -17.3397 GPRESSAVG: 45756500 12.6871 46.5244 -47.6965 48.5278 -32.465 2.52905 -47.9767 4.5034 -15.0867 TIMING: 45756500 CPU: 27898.5, 0.00846874/step Wall: 27898.5, 0.00846874/step, 9.98252 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45756500 1873.1292 10328.0361 6918.4116 80.7045 -67781.1956 -639.5512 0.0000 0.0000 22019.8029 -27200.6627 311.2210 -49220.4656 -27019.9596 309.9743 -192.8899 -154.4999 311327.8129 -12.9242 -11.6216 LDB: ============= START OF LOAD BALANCING ============== 27902.2 LDB: ============== END OF LOAD BALANCING =============== 27902.2 LDB: =============== DONE WITH MIGRATION ================ 27902.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27902.5 LDB: Largest compute 3089 load 0.042827 is 14.3% of average load 0.300535 LDB: Average compute 0.010218 is 3.4% of average load 0.300535 LDB: TIME 27902.5 LOAD: AVG 0.300535 MAX 0.321467 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27902.5 LOAD: AVG 0.300535 MAX 0.321467 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27902.5 LOAD: AVG 0.300535 MAX 0.317051 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27902.5 LDB: =============== DONE WITH MIGRATION ================ 27902.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45757000 842.244 -221.148 130.721 -221.148 569.85 -114.945 130.721 -114.945 243.491 GPRESSURE: 45757000 894.887 -177.041 100.561 -149.306 530.378 -7.71931 182.002 -63.1596 288.828 PRESSAVG: 45757000 39.147 34.8171 -63.6081 34.8171 -77.818 -22.7772 -63.6081 -22.7772 12.5141 GPRESSAVG: 45757000 40.4141 34.1285 -63.1733 36.2732 -77.1002 -22.1432 -63.0411 -22.1757 11.8104 TIMING: 45757000 CPU: 27902.7, 0.008454/step Wall: 27902.7, 0.008454/step, 9.96398 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45757000 1908.5572 10269.3767 6892.7130 83.3970 -68057.4459 -468.2626 0.0000 0.0000 22089.8811 -27281.7835 312.2115 -49371.6646 -27113.4952 309.6333 551.8618 571.3641 311128.0533 -8.7190 -8.2919 PRESSURE: 45757500 -75.7825 279.869 -143.099 279.869 -729.287 -541.1 -143.099 -541.1 -946.185 GPRESSURE: 45757500 -230.395 254.93 103.506 358.232 -618.58 -579.249 -65.3999 -352.05 -825.277 PRESSAVG: 45757500 36.9029 -29.4315 -26.3415 -29.4315 45.9675 -14.8013 -26.3415 -14.8013 5.3609 GPRESSAVG: 45757500 37.412 -29.9823 -25.1998 -30.4309 46.1978 -14.4757 -25.247 -15.3665 4.79789 TIMING: 45757500 CPU: 27907, 0.00849585/step Wall: 27907, 0.00849584/step, 10.0121 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45757500 1947.1560 10425.3900 6848.7121 79.3255 -67676.8858 -731.7284 0.0000 0.0000 21773.2672 -27334.7634 307.7366 -49108.0306 -27170.9168 310.2537 -583.7517 -558.0839 312191.3188 29.4104 29.4692 PRESSURE: 45758000 422.382 -159.069 151.55 -159.069 -281.119 -178.621 151.55 -178.621 136.687 GPRESSURE: 45758000 390.179 -162.287 21.2908 -126.965 -130.592 -148.925 69.0376 -180.504 155.33 PRESSAVG: 45758000 -17.9919 -6.96416 -54.9759 -6.96416 -21.4001 11.454 -54.9759 11.454 -30.0473 GPRESSAVG: 45758000 -18.6684 -5.61819 -55.2675 -6.14149 -20.1611 12.9201 -53.9038 13.6132 -31.9585 TIMING: 45758000 CPU: 27911.2, 0.0084557/step Wall: 27911.2, 0.0084557/step, 9.96363 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45758000 1924.9125 10491.9956 6867.9007 95.7265 -68325.7606 -301.2374 0.0000 0.0000 22046.0411 -27200.4216 311.5919 -49246.4627 -27028.4717 309.8908 92.6500 138.3055 309886.0933 -23.1464 -23.5960 LDB: ============= START OF LOAD BALANCING ============== 27915.7 LDB: ============== END OF LOAD BALANCING =============== 27915.7 LDB: =============== DONE WITH MIGRATION ================ 27915.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27916.1 LDB: Largest compute 2939 load 0.044719 is 14.9% of average load 0.300595 LDB: Average compute 0.010275 is 3.4% of average load 0.300595 LDB: TIME 27916.1 LOAD: AVG 0.300595 MAX 0.3287 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27916.1 LOAD: AVG 0.300595 MAX 0.3287 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27916.1 LOAD: AVG 0.300595 MAX 0.317032 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27916.1 LDB: =============== DONE WITH MIGRATION ================ 27916.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45758500 -455.044 3.13981 295.163 3.13981 -286.343 -169.963 295.163 -169.963 -293.707 GPRESSURE: 45758500 -439.404 -198.72 581.876 -32.852 -151.508 -114.085 308.849 -111.451 -445.646 PRESSAVG: 45758500 -41.1837 27.2074 -28.6837 27.2074 111.672 -31.9913 -28.6837 -31.9913 4.07497 GPRESSAVG: 45758500 -40.9282 28.3052 -27.1056 24.9267 111.248 -34.2178 -28.8592 -32.0226 3.78211 TIMING: 45758500 CPU: 27915.5, 0.00854701/step Wall: 27915.5, 0.00854702/step, 10.07 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45758500 1867.6697 10459.7144 6858.3746 84.4560 -67884.1186 -586.6010 0.0000 0.0000 21682.6460 -27517.8588 306.4558 -49200.5048 -27351.0117 310.2978 -345.0312 -345.5195 310633.5924 24.8546 24.7008 PRESSURE: 45759000 278.589 44.7165 -69.4344 44.7165 160.327 179.08 -69.4344 179.08 -545.931 GPRESSURE: 45759000 282.278 -1.32546 -53.9477 -36.4452 298.698 141.895 153.815 141.157 -618.708 PRESSAVG: 45759000 23.2691 -8.88504 29.0409 -8.88504 32.5395 -39.536 29.0409 -39.536 -17.2669 GPRESSAVG: 45759000 22.6008 -11.2794 27.6593 -7.37526 33.0179 -38.9276 28.5142 -38.1813 -18.9953 TIMING: 45759000 CPU: 27919.7, 0.00842038/step Wall: 27919.7, 0.00842038/step, 9.91968 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45759000 1861.1131 10117.4888 6839.3279 77.8818 -67669.9428 -620.0607 0.0000 0.0000 21799.9491 -27594.2429 308.1137 -49394.1921 -27415.0250 309.0814 -35.6716 -12.5772 312222.5653 12.8472 12.2078 PRESSURE: 45759500 237.528 -171.944 322.34 -171.944 150.741 152.819 322.34 152.819 -222.649 GPRESSURE: 45759500 272.926 -369.686 150.888 -233.367 7.99659 143.935 299.964 232.102 -98.8264 PRESSAVG: 45759500 -34.1165 6.9392 -10.7543 6.9392 12.3155 -18.1477 -10.7543 -18.1477 4.08349 GPRESSAVG: 45759500 -33.5085 6.23306 -9.83712 6.80835 12.1747 -17.2943 -9.21876 -20.7854 3.64071 TIMING: 45759500 CPU: 27923.9, 0.00841549/step Wall: 27923.9, 0.00841549/step, 9.91275 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45759500 1830.2285 10458.8202 6862.7236 85.1580 -68010.5238 -606.3563 0.0000 0.0000 21815.9434 -27564.0064 308.3397 -49379.9498 -27397.5263 308.3586 55.2067 60.6988 311043.6525 -5.9059 -5.8977 LDB: ============= START OF LOAD BALANCING ============== 27929.2 LDB: ============== END OF LOAD BALANCING =============== 27929.2 LDB: =============== DONE WITH MIGRATION ================ 27929.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27929.6 LDB: Largest compute 2865 load 0.043761 is 14.6% of average load 0.300524 LDB: Average compute 0.010268 is 3.4% of average load 0.300524 LDB: TIME 27929.6 LOAD: AVG 0.300524 MAX 0.331313 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27929.6 LOAD: AVG 0.300524 MAX 0.331313 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27929.6 LOAD: AVG 0.300524 MAX 0.316628 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27929.6 LDB: =============== DONE WITH MIGRATION ================ 27929.6 Info: useSync: 1 useProxySync: 0 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 -508.026 188.269 309.483 188.269 -271.102 -437.603 309.483 -437.603 -310.509 GPRESSURE: 45760000 -439.639 83.8798 152.952 152.2 -138.938 -433.498 183.223 -425.542 -468.815 PRESSAVG: 45760000 -0.388843 60.2514 5.02909 60.2514 29.0206 -108.592 5.02909 -108.592 2.33138 GPRESSAVG: 45760000 -1.25761 59.2648 5.04262 58.4582 28.2146 -107.638 5.00265 -110.518 3.2801 TIMING: 45760000 CPU: 27928.1, 0.0084889/step Wall: 27928.1, 0.0084889/step, 9.99804 hours remaining, 3875.109375 MB of memory 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 1930.5415 10352.8637 6879.1248 74.1693 -68018.5716 -694.5790 0.0000 0.0000 21719.0478 -27757.4035 306.9702 -49476.4512 -27585.7790 308.2782 -363.2125 -349.1308 310910.8492 10.3210 10.0790 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45760000 PRESSURE: 45760500 -747.453 -162.455 -54.3366 -162.455 -715.283 395.397 -54.3366 395.397 -430.513 GPRESSURE: 45760500 -740.714 -105.984 -29.9005 -39.2496 -707.545 165.058 267.532 405.087 -428.896 PRESSAVG: 45760500 -19.2326 19.6305 -35.8903 19.6305 -19.2707 -76.3915 -35.8903 -76.3915 0.120315 GPRESSAVG: 45760500 -17.3205 21.4829 -33.9766 18.9226 -19.601 -80.1421 -33.1826 -78.2874 0.79531 TIMING: 45760500 CPU: 27932.4, 0.00843422/step Wall: 27932.4, 0.00843422/step, 9.93247 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45760500 1916.3297 10288.7232 6879.5114 83.2726 -67476.1759 -906.2051 0.0000 0.0000 21772.2883 -27442.2557 307.7227 -49214.5441 -27271.2133 307.7776 -631.0830 -625.7183 312417.8214 -12.7943 -12.0421 PRESSURE: 45761000 659.061 176.131 332.508 176.131 463.284 -211.204 332.508 -211.204 18.8663 GPRESSURE: 45761000 803.852 389.302 289.907 121.121 446.123 -222.214 333.911 -316.741 -53.38 PRESSAVG: 45761000 10.9405 57.4876 -46.1549 57.4876 12.995 -79.8497 -46.1549 -79.8497 -52.9139 GPRESSAVG: 45761000 10.9925 59.8029 -46.4742 59.2425 15.4628 -78.2685 -47.9435 -80.4593 -55.0485 TIMING: 45761000 CPU: 27936.6, 0.00842093/step Wall: 27936.6, 0.00842093/step, 9.91564 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45761000 1879.9351 10301.3108 6862.3725 84.0576 -67889.5751 -637.1679 0.0000 0.0000 22002.8879 -27396.1790 310.9820 -49399.0668 -27227.5872 308.8425 380.4036 398.8651 310325.5737 -9.6595 -9.5311 PRESSURE: 45761500 -432.669 192.39 3.48063 192.39 -234.095 -314.525 3.48063 -314.525 -28.7236 GPRESSURE: 45761500 -345.323 79.988 -8.09758 71.7544 -140.653 -287.294 -28.6933 -43.7857 -188.611 PRESSAVG: 45761500 -63.6112 19.4102 -19.8904 19.4102 55.5224 -3.81451 -19.8904 -3.81451 -22.0538 GPRESSAVG: 45761500 -65.607 23.0678 -19.2056 16.7954 55.7181 -3.41705 -16.6014 -2.98489 -22.7471 TIMING: 45761500 CPU: 27940.8, 0.00841073/step Wall: 27940.8, 0.00841073/step, 9.90246 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45761500 1838.2607 10320.1343 6918.0203 90.8141 -67533.5312 -675.7411 0.0000 0.0000 21943.7572 -27098.2857 310.1462 -49042.0429 -26929.7583 310.1440 -231.8291 -224.8622 311568.6524 -10.0475 -10.8787 LDB: ============= START OF LOAD BALANCING ============== 27942.7 LDB: ============== END OF LOAD BALANCING =============== 27942.7 LDB: =============== DONE WITH MIGRATION ================ 27942.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27943.1 LDB: Largest compute 2961 load 0.045136 is 15.0% of average load 0.300379 LDB: Average compute 0.010247 is 3.4% of average load 0.300379 LDB: TIME 27943.1 LOAD: AVG 0.300379 MAX 0.325758 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27943.1 LOAD: AVG 0.300379 MAX 0.325758 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27943.1 LOAD: AVG 0.300379 MAX 0.316844 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27943.1 LDB: =============== DONE WITH MIGRATION ================ 27943.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45762000 907.117 7.21769 164.286 7.21769 31.0383 177.218 164.286 177.218 -214.209 GPRESSURE: 45762000 915.704 68.5059 122.586 -70.9585 50.704 183.174 229.227 8.6274 -200.729 PRESSAVG: 45762000 -19.2319 62.7864 72.9789 62.7864 13.4247 -33.0838 72.9789 -33.0838 -24.2496 GPRESSAVG: 45762000 -20.0711 62.1884 74.8445 63.3865 11.5647 -31.0682 72.352 -32.9044 -22.6438 TIMING: 45762000 CPU: 27945, 0.00845809/step Wall: 27945, 0.00845809/step, 9.95705 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45762000 1831.5328 10324.0979 6894.0384 76.1343 -67477.8898 -736.1603 0.0000 0.0000 21981.4505 -27106.7962 310.6790 -49088.2467 -26935.4543 310.7047 241.3153 255.2264 310576.1337 -10.0189 -10.3834 PRESSURE: 45762500 44.0307 -109.092 -160.783 -109.092 93.8532 -240.623 -160.783 -240.623 206.771 GPRESSURE: 45762500 5.70972 -196.636 -316.691 -163.51 178.308 -280.949 -271.791 -199.795 269.885 PRESSAVG: 45762500 6.78092 88.2325 18.7971 88.2325 62.6665 34.3081 18.7971 34.3081 -10.1411 GPRESSAVG: 45762500 8.12457 89.5468 17.4273 88.8114 65.228 32.0871 17.5052 34.8521 -13.0181 TIMING: 45762500 CPU: 27949.2, 0.00849384/step Wall: 27949.2, 0.00849384/step, 9.99796 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45762500 1805.8391 10306.0289 6886.1668 82.1087 -67729.4713 -473.9403 0.0000 0.0000 22089.9335 -27033.3346 312.2122 -49123.2681 -26859.2664 310.8506 114.8849 151.3012 310662.7602 19.7688 20.1115 PRESSURE: 45763000 168.332 -33.0496 -91.371 -33.0496 276.667 -493.314 -91.371 -493.314 739.989 GPRESSURE: 45763000 300.724 -11.8787 55.7305 -14.9986 403.616 -244.653 -164.514 -353.144 522.026 PRESSAVG: 45763000 45.7927 12.9412 2.3641 12.9412 -26.4924 -3.54171 2.3641 -3.54171 0.3637 GPRESSAVG: 45763000 45.0125 11.3637 1.9961 14.9118 -25.9079 -4.73404 5.01859 -1.94127 1.49062 TIMING: 45763000 CPU: 27953.5, 0.00844656/step Wall: 27953.5, 0.00844656/step, 9.94113 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45763000 1835.8748 10290.3590 6886.7620 84.9827 -67578.7083 -584.1506 0.0000 0.0000 21837.9437 -27226.9368 308.6507 -49064.8805 -27055.9393 309.7278 394.9958 408.7888 312469.0131 6.5547 6.8651 LDB: ============= START OF LOAD BALANCING ============== 27956.3 LDB: ============== END OF LOAD BALANCING =============== 27956.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27956.3 LDB: ============= START OF LOAD BALANCING ============== 27956.6 LDB: Largest compute 2961 load 0.042574 is 14.3% of average load 0.298765 LDB: Average compute 0.010187 is 3.4% of average load 0.298765 LDB: TIME 27956.6 LOAD: AVG 0.298765 MAX 0.323514 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27956.6 LOAD: AVG 0.298765 MAX 0.323514 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27956.6 LOAD: AVG 0.298765 MAX 0.315026 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27956.6 LDB: =============== DONE WITH MIGRATION ================ 27956.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45763500 370.536 -41.6941 -119.488 -41.6941 -58.5783 -73.0462 -119.488 -73.0462 95.3836 GPRESSURE: 45763500 396.62 -192.491 61.9347 -45.0187 8.8935 -267.443 -305.564 -134.062 24.5969 PRESSAVG: 45763500 -31.0605 6.54223 -23.9827 6.54223 64.4849 26.1485 -23.9827 26.1485 5.64043 GPRESSAVG: 45763500 -31.6406 5.57599 -23.9464 7.50829 63.329 24.742 -26.0117 25.6318 4.98777 TIMING: 45763500 CPU: 27957.7, 0.00843274/step Wall: 27957.7, 0.00843274/step, 9.9237 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45763500 1876.8291 10437.9405 6888.5949 85.6617 -67639.5976 -567.8291 0.0000 0.0000 21812.5134 -27105.8871 308.2913 -48918.4005 -26933.1424 310.2848 135.7804 143.3703 311939.8233 13.0216 12.2254 PRESSURE: 45764000 270.415 264.379 -32.4067 264.379 519.486 42.932 -32.4067 42.932 -256.65 GPRESSURE: 45764000 221.334 249.65 58.259 217.066 490.582 18.1248 -154.368 24.0821 -164.041 PRESSAVG: 45764000 -4.08746 10.4955 -34.1803 10.4955 44.1276 -42.506 -34.1803 -42.506 -9.4517 GPRESSAVG: 45764000 -4.07252 10.0144 -35.4976 9.82022 44.9575 -38.9575 -34.2763 -43.052 -9.87714 TIMING: 45764000 CPU: 27961.9, 0.00850585/step Wall: 27961.9, 0.00850585/step, 10.0085 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45764000 1897.9209 10231.4273 6906.2660 76.8213 -67721.5702 -452.6833 0.0000 0.0000 21800.9246 -27260.8934 308.1275 -49061.8180 -27092.6630 310.3517 177.7505 182.6250 312059.3861 10.1961 10.3360 PRESSURE: 45764500 -281.889 270.001 77.8789 270.001 -27.6812 -22.5225 77.8789 -22.5225 -159.059 GPRESSURE: 45764500 -190.249 282.75 78.0542 317.242 -97.9018 -124.514 -23.3448 27.3638 -87.7276 PRESSAVG: 45764500 -54.4217 23.2202 -89.0996 23.2202 106.032 -12.956 -89.0996 -12.956 -15.5357 GPRESSAVG: 45764500 -53.7102 21.9247 -87.829 22.707 105.271 -13.1615 -90.296 -14.7637 -14.8682 TIMING: 45764500 CPU: 27966.2, 0.00844715/step Wall: 27966.2, 0.00844715/step, 9.9383 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45764500 1884.9069 10285.3623 6880.4791 85.7774 -67906.3759 -354.4948 0.0000 0.0000 22099.9177 -27024.4274 312.3533 -49124.3450 -26842.3857 310.4031 -156.2097 -125.2928 312381.9099 12.0248 12.2308 LDB: ============= START OF LOAD BALANCING ============== 27969.8 LDB: ============== END OF LOAD BALANCING =============== 27969.8 LDB: =============== DONE WITH MIGRATION ================ 27969.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27970.2 LDB: Largest compute 2961 load 0.042898 is 14.3% of average load 0.300981 LDB: Average compute 0.010244 is 3.4% of average load 0.300981 LDB: TIME 27970.2 LOAD: AVG 0.300981 MAX 0.320747 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27970.2 LOAD: AVG 0.300981 MAX 0.320747 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27970.2 LOAD: AVG 0.300981 MAX 0.317264 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27970.2 LDB: =============== DONE WITH MIGRATION ================ 27970.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45765000 -355.279 -403.96 -138.874 -403.96 102.78 216.721 -138.874 216.721 94.7221 GPRESSURE: 45765000 -330.052 -383.066 -100.223 -86.7355 94.5099 234.273 -42.7669 6.40113 172.947 PRESSAVG: 45765000 -70.0866 53.4662 10.4398 53.4662 71.4372 11.602 10.4398 11.602 10.4001 GPRESSAVG: 45765000 -70.188 53.5992 10.4133 51.0788 70.5038 11.0078 10.7202 11.614 11.6407 TIMING: 45765000 CPU: 27970.4, 0.00842158/step Wall: 27970.4, 0.00842158/step, 9.90706 hours remaining, 3875.109375 MB of memory 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 1814.8784 10366.8696 6887.0698 92.0064 -67769.9493 -589.7405 0.0000 0.0000 22129.1422 -27069.7233 312.7664 -49198.8655 -26898.3509 311.3027 -52.5925 -20.8649 311902.0993 3.9169 3.9855 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45765000 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: 45765500 -227.477 -314.327 -794.599 -314.327 -433.02 77.8904 -794.599 77.8904 384.58 GPRESSURE: 45765500 -254.32 -307.86 -825.897 -338.417 -360.131 52.3383 -666.789 45.7751 365.393 PRESSAVG: 45765500 -31.4004 65.5468 -25.6178 65.5468 10.8696 -27.0925 -25.6178 -27.0925 -13.4576 GPRESSAVG: 45765500 -33.23 66.8524 -25.8275 65.7305 10.859 -25.1804 -27.9131 -26.9131 -12.1666 TIMING: 45765500 CPU: 27974.6, 0.00843093/step Wall: 27974.6, 0.00843092/step, 9.91687 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45765500 1888.4207 10341.4148 6894.1495 89.1867 -67751.2355 -659.9456 0.0000 0.0000 21960.8445 -27237.1650 310.3877 -49198.0095 -27063.4325 310.4729 -91.9723 -83.0193 311141.1944 -11.3295 -11.5125 PRESSURE: 45766000 312.799 -109.185 -582.967 -109.185 -260.223 -150.47 -582.967 -150.47 -259.93 GPRESSURE: 45766000 326.738 -21.9198 -397.745 -153.984 -228.277 -135.979 -468.814 -321.019 -236.712 PRESSAVG: 45766000 -50.1512 -19.4443 -93.5878 -19.4443 40.6884 26.9437 -93.5878 26.9437 16.9688 GPRESSAVG: 45766000 -48.4833 -21.151 -94.2067 -20.0471 40.4774 26.8567 -91.2955 28.0802 16.1918 TIMING: 45766000 CPU: 27978.8, 0.00845164/step Wall: 27978.8, 0.00845164/step, 9.94007 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45766000 1878.4035 10241.8965 6880.0743 78.3355 -67783.8061 -607.0478 0.0000 0.0000 21764.3962 -27547.7478 307.6112 -49312.1441 -27376.5168 309.5206 -69.1178 -46.0836 309617.9373 2.5020 2.7287 LDB: ============= START OF LOAD BALANCING ============== 27983.3 LDB: ============== END OF LOAD BALANCING =============== 27983.3 LDB: =============== DONE WITH MIGRATION ================ 27983.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27983.7 LDB: Largest compute 1400 load 0.042399 is 14.0% of average load 0.301852 LDB: Average compute 0.010273 is 3.4% of average load 0.301852 LDB: TIME 27983.7 LOAD: AVG 0.301852 MAX 0.323667 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27983.7 LOAD: AVG 0.301852 MAX 0.323667 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27983.7 LOAD: AVG 0.301852 MAX 0.318329 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27983.7 LDB: =============== DONE WITH MIGRATION ================ 27983.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45766500 -20.8128 382.308 -633.991 382.308 -249.062 71.1939 -633.991 71.1939 -131.915 GPRESSURE: 45766500 13.0165 245.166 -722.308 294.834 -73.7339 -64.88 -471.406 -14.0656 -288.465 PRESSAVG: 45766500 -27.4396 42.3085 -73.2022 42.3085 29.5754 -14.3091 -73.2022 -14.3091 -13.031 GPRESSAVG: 45766500 -29.4332 44.6746 -70.9098 42.5665 28.2506 -14.5089 -72.876 -12.2996 -12.4158 TIMING: 45766500 CPU: 27983, 0.00845901/step Wall: 27983, 0.00845901/step, 9.94756 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45766500 1861.9739 10401.0437 6868.2819 81.2759 -68002.3110 -575.9472 0.0000 0.0000 22069.9986 -27295.6841 311.9305 -49365.6827 -27126.7056 310.0530 -133.9301 -116.3940 310588.4274 -3.6318 -4.5328 PRESSURE: 45767000 -427.742 106.075 -147.462 106.075 122.318 283.989 -147.462 283.989 691.172 GPRESSURE: 45767000 -240.134 198.845 -269.433 55.7004 35.1749 322.554 -10.5319 342.753 687.465 PRESSAVG: 45767000 -46.5776 -38.4998 -44.1903 -38.4998 -16.6538 -42.784 -44.1903 -42.784 -13.247 GPRESSAVG: 45767000 -45.8185 -39.0263 -44.7375 -37.6244 -17.2716 -42.2338 -45.7983 -42.9088 -13.3991 TIMING: 45767000 CPU: 27987.2, 0.00838547/step Wall: 27987.2, 0.00838547/step, 9.85991 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45767000 1896.9176 10491.0563 6876.9913 87.8089 -67805.5566 -552.3505 0.0000 0.0000 21892.0859 -27113.0472 309.4159 -49005.1331 -26934.6733 310.6461 128.5827 160.8352 312097.4853 -25.4928 -25.4964 PRESSURE: 45767500 -90.0596 170.201 109.724 170.201 -1041.87 -199.603 109.724 -199.603 -1014.02 GPRESSURE: 45767500 -186.643 85.691 49.0397 -66.3599 -883.755 -333.009 179.311 -243.439 -977.706 PRESSAVG: 45767500 -8.85143 74.5688 9.90776 74.5688 -28.1766 54.1758 9.90776 54.1758 -3.83064 GPRESSAVG: 45767500 -11.8572 74.1224 11.2972 72.6596 -24.0272 54.942 11.5532 55.1074 -1.74874 TIMING: 45767500 CPU: 27991.5, 0.00843758/step Wall: 27991.5, 0.00843758/step, 9.92002 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45767500 1902.5262 10426.0690 6868.9362 83.9399 -67620.8819 -755.8025 0.0000 0.0000 21986.3729 -27108.8402 310.7485 -49095.2131 -26934.9384 311.0367 -715.3155 -682.7014 311439.4963 -13.6195 -12.5444 LDB: ============= START OF LOAD BALANCING ============== 27996.8 LDB: ============== END OF LOAD BALANCING =============== 27996.8 LDB: =============== DONE WITH MIGRATION ================ 27996.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27997.1 LDB: Largest compute 87 load 0.043442 is 14.5% of average load 0.300008 LDB: Average compute 0.010245 is 3.4% of average load 0.300008 LDB: TIME 27997.1 LOAD: AVG 0.300008 MAX 0.324012 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 27997.1 LOAD: AVG 0.300008 MAX 0.324012 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 27997.1 LOAD: AVG 0.300008 MAX 0.316244 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 27997.1 LDB: =============== DONE WITH MIGRATION ================ 27997.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45768000 -109.194 59.0053 316.384 59.0053 -46.3052 -176.9 316.384 -176.9 -286.646 GPRESSURE: 45768000 69.0903 -114.81 210.199 77.7216 -130.583 -67.0576 226.222 -200.174 -258.762 PRESSAVG: 45768000 36.3168 64.2383 -43.1885 64.2383 -26.2107 11.871 -43.1885 11.871 -7.57284 GPRESSAVG: 45768000 35.8723 64.2489 -45.0485 66.6447 -25.1355 9.15538 -44.0987 10.5237 -8.03552 TIMING: 45768000 CPU: 27995.7, 0.00844774/step Wall: 27995.7, 0.00844775/step, 9.93079 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45768000 1863.5828 10435.0997 6907.7653 77.2336 -68050.6710 -448.1908 0.0000 0.0000 21826.5937 -27388.5867 308.4903 -49215.1804 -27216.1224 310.4775 -147.3817 -106.7515 310931.1992 0.8444 0.9004 PRESSURE: 45768500 39.3301 169.728 129.777 169.728 -386.792 204.868 129.777 204.868 -541.631 GPRESSURE: 45768500 175.386 101.85 148.27 38.8532 -570.11 87.8493 178.192 540.857 -435.529 PRESSAVG: 45768500 -33.1775 17.7236 -47.0295 17.7236 21.3468 -15.1281 -47.0295 -15.1281 15.3636 GPRESSAVG: 45768500 -32.2745 19.7767 -46.1512 18.9812 20.3398 -13.9727 -45.559 -15.6134 13.2554 TIMING: 45768500 CPU: 27999.9, 0.00841486/step Wall: 27999.9, 0.00841486/step, 9.89097 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45768500 1922.5075 10296.8848 6876.1166 86.2411 -67902.3416 -558.6765 0.0000 0.0000 21967.5815 -27311.6865 310.4829 -49279.2680 -27138.6350 309.8616 -296.3642 -276.7511 312259.8263 1.1776 0.4402 PRESSURE: 45769000 33.5779 -81.5829 -48.261 -81.5829 -492.713 375.523 -48.261 375.523 171.541 GPRESSURE: 45769000 48.7337 -164.092 -33.761 -238.913 -491.225 279.299 -120.629 283.218 247.806 PRESSAVG: 45769000 24.6391 5.05824 13.292 5.05824 16.8567 20.7704 13.292 20.7704 -9.92262 GPRESSAVG: 45769000 22.4375 3.60042 15.1837 4.97357 17.2709 17.784 13.0755 22.3557 -8.29016 TIMING: 45769000 CPU: 28004.1, 0.00842308/step Wall: 28004.1, 0.00842308/step, 9.89946 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45769000 1887.6952 10357.2930 6903.2766 69.7811 -67590.4813 -653.0387 0.0000 0.0000 21708.4425 -27317.0316 306.8204 -49025.4742 -27146.7254 309.6656 -95.8645 -64.8951 310844.9515 10.5244 10.4727 PRESSURE: 45769500 -91.4273 -301.214 -168.195 -301.214 -629.754 -142.01 -168.195 -142.01 -723.155 GPRESSURE: 45769500 -186.209 -169.429 25.1012 -337.384 -532.769 -123.398 -243.433 -66.8826 -736.398 PRESSAVG: 45769500 12.918 -16.6927 -29.112 -16.6927 -26.0713 71.932 -29.112 71.932 -10.338 GPRESSAVG: 45769500 13.8736 -16.3504 -28.0409 -17.6104 -26.2248 70.5697 -32.9467 71.9318 -9.71925 TIMING: 45769500 CPU: 28008.3, 0.00847748/step Wall: 28008.3, 0.00847748/step, 9.96222 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45769500 1937.7487 10170.9295 6905.4835 84.2971 -67619.4492 -792.2563 0.0000 0.0000 21865.3946 -27447.8522 309.0387 -49313.2467 -27264.6742 309.5610 -481.4453 -485.1257 312062.1953 -7.8304 -7.3568 LDB: ============= START OF LOAD BALANCING ============== 28010.3 LDB: ============== END OF LOAD BALANCING =============== 28010.3 LDB: =============== DONE WITH MIGRATION ================ 28010.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28010.6 LDB: Largest compute 2961 load 0.041973 is 14.0% of average load 0.300457 LDB: Average compute 0.010249 is 3.4% of average load 0.300457 LDB: TIME 28010.6 LOAD: AVG 0.300457 MAX 0.32031 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28010.7 LOAD: AVG 0.300457 MAX 0.32031 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28010.7 LOAD: AVG 0.300457 MAX 0.316915 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28010.7 LDB: =============== DONE WITH MIGRATION ================ 28010.7 Info: useSync: 1 useProxySync: 0 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 -433.139 -263.105 -196.736 -263.105 -173.573 213.911 -196.736 213.911 -300.714 GPRESSURE: 45770000 -444.387 -257.089 -345.498 -138.066 -160.331 303.587 -219.052 35.32 -298.319 PRESSAVG: 45770000 5.06818 -6.22455 -25.5627 -6.22455 -31.427 46.4096 -25.5627 46.4096 18.3979 GPRESSAVG: 45770000 3.92064 -10.2107 -25.16 -5.04449 -31.2163 47.7229 -24.4734 45.4272 18.8608 TIMING: 45770000 CPU: 28012.6, 0.00852234/step Wall: 28012.6, 0.00852234/step, 10.0137 hours remaining, 3875.109375 MB of memory 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 1922.3556 10368.4526 6913.8409 86.2638 -67849.0231 -509.1276 0.0000 0.0000 21669.4728 -27397.7651 306.2696 -49067.2379 -27234.4275 309.3271 -302.4754 -301.0123 311596.4549 -2.6536 -2.8116 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45770000 PRESSURE: 45770500 -237.9 -344.383 164.326 -344.383 -83.6609 -408.759 164.326 -408.759 -336.807 GPRESSURE: 45770500 -264.106 -129.101 -35.3889 -152.762 -38.8817 -515.126 95.5866 -463.943 -318.807 PRESSAVG: 45770500 -41.8716 -42.7723 -0.25829 -42.7723 -24.4784 38.9811 -0.25829 38.9811 -34.1408 GPRESSAVG: 45770500 -42.4671 -43.7722 -1.30528 -45.4946 -24.4485 36.5276 -0.484912 38.3981 -33.2355 TIMING: 45770500 CPU: 28016.8, 0.00845069/step Wall: 28016.8, 0.00845069/step, 9.92839 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45770500 1844.0964 10340.1264 6821.9869 82.4808 -68131.7569 -341.6411 0.0000 0.0000 22002.0623 -27382.6451 310.9703 -49384.7074 -27209.3640 309.4742 -219.4560 -207.2650 311180.7305 -33.4969 -33.3837 PRESSURE: 45771000 -575.492 1.55049 227.393 1.55049 281.68 -280.4 227.393 -280.4 -255.607 GPRESSURE: 45771000 -446.566 130.065 209.292 76.8305 312.699 -332.38 136.654 -27.7026 -330.89 PRESSAVG: 45771000 -34.415 57.4521 8.17942 57.4521 -11.1629 -24.8367 8.17942 -24.8367 18.6465 GPRESSAVG: 45771000 -33.6004 57.329 9.64287 57.466 -10.9982 -23.6078 8.41709 -25.7398 20.4222 TIMING: 45771000 CPU: 28021, 0.00844476/step Wall: 28021, 0.00844476/step, 9.92025 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45771000 1850.0122 10350.2875 6878.9920 90.4411 -68017.6877 -502.8118 0.0000 0.0000 22065.4584 -27285.3083 311.8663 -49350.7667 -27110.1538 309.4514 -183.1398 -154.9190 311528.8678 -8.9771 -8.0588 LDB: ============= START OF LOAD BALANCING ============== 28023.9 LDB: ============== END OF LOAD BALANCING =============== 28023.9 LDB: =============== DONE WITH MIGRATION ================ 28023.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28024.2 LDB: Largest compute 145 load 0.042147 is 14.0% of average load 0.300438 LDB: Average compute 0.010228 is 3.4% of average load 0.300438 LDB: TIME 28024.2 LOAD: AVG 0.300438 MAX 0.3305 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28024.2 LOAD: AVG 0.300438 MAX 0.3305 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28024.2 LOAD: AVG 0.300438 MAX 0.316849 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28024.2 LDB: =============== DONE WITH MIGRATION ================ 28024.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45771500 -732.809 -199.85 -18.4268 -199.85 416.339 -387.412 -18.4268 -387.412 -686.948 GPRESSURE: 45771500 -687.524 -176.021 98.1467 -323.434 412.589 -442.219 -223.207 -351.655 -719.052 PRESSAVG: 45771500 3.39399 -31.5424 -14.6057 -31.5424 4.24027 12.8173 -14.6057 12.8173 -3.27911 GPRESSAVG: 45771500 1.96573 -30.832 -17.5183 -30.1057 3.82704 11.7957 -13.6624 13.3031 -0.815715 TIMING: 45771500 CPU: 28025.3, 0.00847697/step Wall: 28025.3, 0.00847697/step, 9.9569 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45771500 2001.7701 10454.2916 6889.4543 87.0352 -67648.3967 -663.7561 0.0000 0.0000 21990.2767 -26889.3249 310.8037 -48879.6016 -26716.3969 311.4222 -334.4725 -331.3291 311602.1115 1.4517 1.6590 PRESSURE: 45772000 141.587 -260.559 -209.458 -260.559 190.757 286.791 -209.458 286.791 185.956 GPRESSURE: 45772000 -114.085 -132.331 -246.637 -269.247 295.663 150.49 -134.181 400.882 315.833 PRESSAVG: 45772000 -58.6155 -53.2647 37.5796 -53.2647 27.3494 8.27758 37.5796 8.27758 -8.14586 GPRESSAVG: 45772000 -59.0249 -51.4534 37.7811 -52.0931 27.821 9.9716 37.1156 7.71244 -6.05575 TIMING: 45772000 CPU: 28029.5, 0.00847331/step Wall: 28029.5, 0.00847331/step, 9.95143 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45772000 1886.5109 10267.0224 6890.4322 88.6054 -67666.5760 -579.9607 0.0000 0.0000 21897.0761 -27216.8899 309.4864 -49113.9659 -27050.6658 311.1337 172.7664 165.8035 310732.9317 -13.1373 -12.4199 PRESSURE: 45772500 -357.474 341.564 131.197 341.564 -650.694 -95.0037 131.197 -95.0037 382.204 GPRESSURE: 45772500 -57.2089 363.694 123.663 114.783 -683.292 -150.64 59.6498 92.6722 174.503 PRESSAVG: 45772500 -2.61683 -33.2868 23.8146 -33.2868 23.692 42.1055 23.8146 42.1055 20.1324 GPRESSAVG: 45772500 0.601228 -32.8929 25.8666 -32.7295 24.239 41.6707 21.1727 43.3672 18.9517 TIMING: 45772500 CPU: 28033.7, 0.00843518/step Wall: 28033.7, 0.00843518/step, 9.90547 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45772500 1878.3377 10407.3943 6883.3540 76.4563 -67925.0695 -599.6415 0.0000 0.0000 22069.8799 -27209.2889 311.9288 -49279.1689 -27047.9778 309.3369 -208.6547 -188.6660 310928.9902 13.7359 14.5973 LDB: ============= START OF LOAD BALANCING ============== 28037.4 LDB: ============== END OF LOAD BALANCING =============== 28037.4 LDB: =============== DONE WITH MIGRATION ================ 28037.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28037.7 LDB: Largest compute 98 load 0.044613 is 14.9% of average load 0.299056 LDB: Average compute 0.010212 is 3.4% of average load 0.299056 LDB: TIME 28037.7 LOAD: AVG 0.299056 MAX 0.325568 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28037.7 LOAD: AVG 0.299056 MAX 0.325568 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28037.7 LOAD: AVG 0.299056 MAX 0.315324 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28037.7 LDB: =============== DONE WITH MIGRATION ================ 28037.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45773000 -574.118 130.137 51.1927 130.137 -265.664 -114.613 51.1927 -114.613 -110.894 GPRESSURE: 45773000 -277.657 -97.9599 187.635 -36.242 -306.838 -26.1737 121.425 -125.358 -295.249 PRESSAVG: 45773000 19.5561 8.12421 21.5712 8.12421 -20.2952 16.6616 21.5712 16.6616 -15.159 GPRESSAVG: 45773000 19.3605 7.58616 20.368 8.51776 -23.4488 19.2319 19.9898 17.1532 -14.0224 TIMING: 45773000 CPU: 28038, 0.00848333/step Wall: 28038, 0.00848333/step, 9.96085 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45773000 1877.6510 10386.4919 6876.7770 85.3666 -67749.0857 -627.7079 0.0000 0.0000 22037.7756 -27112.7315 311.4750 -49150.5071 -26939.2718 310.6196 -316.8919 -293.2482 312090.1883 -5.2994 -6.0369 PRESSURE: 45773500 33.6651 6.22396 -195.513 6.22396 225.913 -89.807 -195.513 -89.807 -456.937 GPRESSURE: 45773500 112.165 15.3543 -160.553 180.542 132.992 12.9048 -229.986 -126.098 -378.167 PRESSAVG: 45773500 44.8467 -0.989406 29.6004 -0.989406 -4.55316 -76.7566 29.6004 -76.7566 -10.7153 GPRESSAVG: 45773500 41.6027 -0.685742 27.1677 -3.91462 -2.67407 -77.7104 32.0364 -77.7282 -11.0545 TIMING: 45773500 CPU: 28042.2, 0.00844847/step Wall: 28042.2, 0.00844847/step, 9.91874 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45773500 1827.0935 10366.2212 6888.0033 76.2938 -67768.4534 -695.6453 0.0000 0.0000 22034.1841 -27272.3029 311.4243 -49306.4870 -27095.9699 310.6961 -65.7863 -44.3366 311676.0921 9.8594 9.2914 PRESSURE: 45774000 536.272 161.226 0.147745 161.226 630.623 -141.274 0.147745 -141.274 301.48 GPRESSURE: 45774000 570.39 219.024 26.7599 -58.077 757.928 -201.503 -1.28437 -266.888 266.289 PRESSAVG: 45774000 1.134 -14.657 -14.5463 -14.657 -18.914 -8.66394 -14.5463 -8.66394 -31.5772 GPRESSAVG: 45774000 1.59824 -16.0851 -13.6063 -15.0018 -17.9371 -5.84712 -16.0851 -9.70483 -31.9733 TIMING: 45774000 CPU: 28046.4, 0.00846523/step Wall: 28046.4, 0.00846523/step, 9.93724 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45774000 1844.8866 10425.1212 6871.3071 75.9005 -67700.0284 -579.8711 0.0000 0.0000 22006.2295 -27056.4546 311.0292 -49062.6841 -26893.6962 310.4729 489.4583 531.5356 311002.9310 -16.4524 -16.1041 LDB: ============= START OF LOAD BALANCING ============== 28051 LDB: ============== END OF LOAD BALANCING =============== 28051 LDB: =============== DONE WITH MIGRATION ================ 28051 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28051.3 LDB: Largest compute 87 load 0.044111 is 14.7% of average load 0.299069 LDB: Average compute 0.010241 is 3.4% of average load 0.299069 LDB: TIME 28051.3 LOAD: AVG 0.299069 MAX 0.326759 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28051.3 LOAD: AVG 0.299069 MAX 0.326759 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28051.3 LOAD: AVG 0.299069 MAX 0.315442 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28051.3 LDB: =============== DONE WITH MIGRATION ================ 28051.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45774500 190.922 71.973 -82.694 71.973 -422.982 -158.766 -82.694 -158.766 39.948 GPRESSURE: 45774500 254.054 136.787 -50.5249 24.4271 -295.371 2.22444 84.7865 -168.369 -78.6322 PRESSAVG: 45774500 -32.6635 -31.1327 -76.4587 -31.1327 66.4285 -28.4253 -76.4587 -28.4253 -6.30317 GPRESSAVG: 45774500 -33.9109 -30.3217 -76.6131 -30.1487 66.9938 -30.8638 -75.975 -27.902 -6.95482 TIMING: 45774500 CPU: 28050.7, 0.00855038/step Wall: 28050.7, 0.00855038/step, 10.036 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45774500 1837.4082 10459.3683 6872.8658 83.8904 -67700.7305 -629.5724 0.0000 0.0000 22270.4324 -26806.3379 314.7633 -49076.7702 -26624.8423 312.3049 -64.0375 -39.9831 313333.3404 9.1540 8.7093 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 317.819 525.616 469.24 525.616 -155.613 321.555 469.24 321.555 -469.571 GPRESSURE: 45775000 166.287 496.71 446.39 430.983 -6.13573 486.208 536.646 236.928 -362.554 PRESSAVG: 45775000 13.9195 -4.46527 45.4437 -4.46527 0.505449 -16.5474 45.4437 -16.5474 3.03757 GPRESSAVG: 45775000 12.8857 -5.9088 45.1025 -6.10409 2.12578 -15.9832 46.615 -15.5756 2.78444 TIMING: 45775000 CPU: 28054.9, 0.00844388/step Wall: 28054.9, 0.00844388/step, 9.90983 hours remaining, 3875.109375 MB of memory 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 1873.7255 10445.1096 6822.2943 86.0245 -67706.1856 -659.8737 0.0000 0.0000 22030.0549 -27108.8504 311.3659 -49138.9053 -26931.0377 312.4411 -102.4551 -67.4677 312865.5651 5.8208 5.9320 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45775000 PRESSURE: 45775500 -0.320788 66.4501 -98.2339 66.4501 407.247 61.307 -98.2339 61.307 422.44 GPRESSURE: 45775500 109.444 -68.3774 -130.472 66.8142 273.283 78.3322 -8.28853 -161.781 469.42 PRESSAVG: 45775500 -13.9885 4.09311 16.846 4.09311 28.6987 38.4335 16.846 38.4335 -10.4065 GPRESSAVG: 45775500 -11.1179 2.05966 16.1564 5.92546 27.5578 38.4284 16.4185 35.38 -11.425 TIMING: 45775500 CPU: 28059.2, 0.00843414/step Wall: 28059.2, 0.00843414/step, 9.89723 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45775500 1859.3793 10314.8979 6857.5756 81.3102 -67769.6540 -536.9527 0.0000 0.0000 22163.4138 -27030.0300 313.2508 -49193.4438 -26856.6379 311.8494 276.4554 284.0492 311645.1610 1.4346 1.6716 LDB: ============= START OF LOAD BALANCING ============== 28064.5 LDB: ============== END OF LOAD BALANCING =============== 28064.5 LDB: =============== DONE WITH MIGRATION ================ 28064.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28064.8 LDB: Largest compute 2961 load 0.044706 is 14.9% of average load 0.300257 LDB: Average compute 0.010216 is 3.4% of average load 0.300257 LDB: TIME 28064.8 LOAD: AVG 0.300257 MAX 0.326465 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28064.8 LOAD: AVG 0.300257 MAX 0.326465 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28064.8 LOAD: AVG 0.300257 MAX 0.316735 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28064.9 LDB: =============== DONE WITH MIGRATION ================ 28064.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45776000 21.6241 -83.6345 -299.416 -83.6345 3.81559 -390.718 -299.416 -390.718 -64.9267 GPRESSURE: 45776000 73.339 168.828 -345.538 -42.5233 -90.3024 -368.111 -354.76 -404.053 14.4581 PRESSAVG: 45776000 28.2893 9.1783 -20.4358 9.1783 40.5435 -15.8924 -20.4358 -15.8924 1.09487 GPRESSAVG: 45776000 27.2165 11.3555 -20.3961 9.80681 40.7048 -15.0502 -21.1996 -15.4318 0.478931 TIMING: 45776000 CPU: 28063.4, 0.0084756/step Wall: 28063.4, 0.0084756/step, 9.9447 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45776000 1897.4483 10316.9576 6784.8779 74.4576 -67575.7153 -618.0202 0.0000 0.0000 22181.8957 -26938.0983 313.5120 -49119.9941 -26765.4566 311.7515 -13.1623 -0.8351 312181.6978 23.3092 22.8001 PRESSURE: 45776500 -271.386 -31.2467 130.542 -31.2467 287.415 -86.9753 130.542 -86.9753 -82.3854 GPRESSURE: 45776500 -316.197 4.57416 71.6975 26.6937 475.307 -95.4812 84.3499 28.3504 -121.137 PRESSAVG: 45776500 23.7501 -53.1579 0.733769 -53.1579 2.30122 10.1877 0.733769 10.1877 4.09155 GPRESSAVG: 45776500 22.1156 -51.5235 0.48996 -52.9086 3.99371 11.0151 -0.224026 8.56335 3.57182 TIMING: 45776500 CPU: 28067.6, 0.00845025/step Wall: 28067.6, 0.00845025/step, 9.91379 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45776500 1858.9379 10283.9149 6871.7262 78.8825 -67863.8845 -471.6775 0.0000 0.0000 22047.8739 -27194.2266 311.6178 -49242.1005 -27016.4797 310.6390 -22.1188 12.6579 311040.8880 10.0476 9.8937 PRESSURE: 45777000 -333.028 275.049 5.56484 275.049 -532.012 -166.383 5.56484 -166.383 268.628 GPRESSURE: 45777000 -402.069 320.573 53.4824 138.674 -544.358 -37.3308 -65.0531 -151.591 349.434 PRESSAVG: 45777000 -57.9524 -81.5978 -56.0786 -81.5978 7.06304 19.8882 -56.0786 19.8882 -5.81739 GPRESSAVG: 45777000 -58.4995 -81.0303 -54.7745 -82.4874 7.70214 19.5639 -58.4471 17.8032 -6.46485 TIMING: 45777000 CPU: 28071.8, 0.00844351/step Wall: 28071.8, 0.00844351/step, 9.90471 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45777000 1873.6474 10463.4335 6847.9609 91.7145 -67708.2927 -625.5115 0.0000 0.0000 21903.3890 -27153.6590 309.5757 -49057.0480 -26985.1979 310.5001 -198.8037 -198.9978 312057.0992 -18.9022 -19.0874 PRESSURE: 45777500 77.7431 89.09 72.1219 89.09 -8.76565 -31.5584 72.1219 -31.5584 134.845 GPRESSURE: 45777500 167.313 90.2911 109.87 -51.1841 -38.953 -14.297 56.7465 2.74629 79.1702 PRESSAVG: 45777500 -17.9892 47.4081 -36.1515 47.4081 19.0847 7.91092 -36.1515 7.91092 20.957 GPRESSAVG: 45777500 -17.0059 46.4713 -38.8044 47.9672 19.5274 7.60942 -35.0679 10.2604 20.3034 TIMING: 45777500 CPU: 28076.1, 0.00844547/step Wall: 28076.1, 0.00844547/step, 9.90583 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45777500 1873.2583 10594.5320 6854.1068 88.1332 -67800.6360 -590.3674 0.0000 0.0000 22163.2669 -26817.7062 313.2487 -48980.9731 -26647.5352 313.2466 67.9409 69.1767 309951.1740 7.3508 7.6083 LDB: ============= START OF LOAD BALANCING ============== 28078 LDB: ============== END OF LOAD BALANCING =============== 28078 LDB: =============== DONE WITH MIGRATION ================ 28078 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28078.4 LDB: Largest compute 1400 load 0.044012 is 14.6% of average load 0.301068 LDB: Average compute 0.010288 is 3.4% of average load 0.301068 LDB: TIME 28078.4 LOAD: AVG 0.301068 MAX 0.323355 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28078.4 LOAD: AVG 0.301068 MAX 0.323355 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28078.4 LOAD: AVG 0.301068 MAX 0.31725 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28078.4 LDB: =============== DONE WITH MIGRATION ================ 28078.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45778000 -355.561 -7.72652 -419.209 -7.72652 -279.298 410.587 -419.209 410.587 -32.5805 GPRESSURE: 45778000 -406.161 17.677 -556.722 -176.518 -177.371 224.786 -162.544 322.515 -4.32737 PRESSAVG: 45778000 -43.8257 -25.32 8.53435 -25.32 89.0919 -10.0032 8.53435 -10.0032 -0.863911 GPRESSAVG: 45778000 -44.2352 -25.1292 8.18335 -27.1084 88.9158 -9.66352 9.40487 -9.68802 -1.34166 TIMING: 45778000 CPU: 28080.3, 0.0084465/step Wall: 28080.3, 0.0084465/step, 9.90586 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45778000 1875.6178 10372.7202 6905.8528 91.3446 -67650.7551 -746.9194 0.0000 0.0000 22141.0245 -27011.1146 312.9343 -49152.1391 -26832.8321 312.5974 -222.4799 -195.9530 311214.7788 14.8008 14.4463 PRESSURE: 45778500 -258.764 -120.324 -249.32 -120.324 -503.887 6.03159 -249.32 6.03159 -118.162 GPRESSURE: 45778500 -289.111 -181.527 -346.194 55.2522 -323.549 -2.48867 -529.636 -41.0813 -149.777 PRESSAVG: 45778500 26.975 -25.3569 -40.2359 -25.3569 35.2675 24.4461 -40.2359 24.4461 -6.4779 GPRESSAVG: 45778500 25.9458 -24.6042 -39.1194 -22.8568 32.3203 25.6064 -44.3353 24.9061 -5.80489 TIMING: 45778500 CPU: 28084.5, 0.0084207/step Wall: 28084.5, 0.0084207/step, 9.87444 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45778500 1876.2588 10489.9863 6875.9920 87.7169 -67697.2229 -773.5871 0.0000 0.0000 21838.8997 -27301.9562 308.6642 -49140.8560 -27129.4767 311.2280 -293.6042 -254.1455 310996.0814 18.5882 17.4871 PRESSURE: 45779000 -215.696 -282.736 -146.856 -282.736 -188.137 -172.57 -146.856 -172.57 876.121 GPRESSURE: 45779000 -163.613 -173.59 -10.6035 -76.79 -147.635 15.7389 -49.4186 -117.827 830.464 PRESSAVG: 45779000 -18.9256 -58.7132 -34.5463 -58.7132 51.9648 13.2664 -34.5463 13.2664 12.5531 GPRESSAVG: 45779000 -19.9653 -59.5791 -38.2848 -58.1826 51.6966 12.0953 -32.2608 13.2255 13.4969 TIMING: 45779000 CPU: 28088.7, 0.00842009/step Wall: 28088.7, 0.00842009/step, 9.87255 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45779000 1882.3420 10473.6844 6879.6700 83.0030 -67700.1742 -590.5428 0.0000 0.0000 21800.7277 -27171.2899 308.1247 -48972.0176 -27008.9963 310.9058 157.4296 173.0719 310930.5674 15.1974 15.0761 LDB: ============= START OF LOAD BALANCING ============== 28091.5 LDB: ============== END OF LOAD BALANCING =============== 28091.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28091.5 LDB: ============= START OF LOAD BALANCING ============== 28091.9 LDB: Largest compute 1400 load 0.044370 is 14.7% of average load 0.301016 LDB: Average compute 0.010290 is 3.4% of average load 0.301016 LDB: TIME 28091.9 LOAD: AVG 0.301016 MAX 0.324954 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28091.9 LOAD: AVG 0.301016 MAX 0.324954 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28091.9 LOAD: AVG 0.301016 MAX 0.317262 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28091.9 LDB: =============== DONE WITH MIGRATION ================ 28091.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45779500 510.356 223.745 73.3148 223.745 113.361 247.434 73.3148 247.434 98.3632 GPRESSURE: 45779500 557.196 284.344 -16.6967 108.745 147.944 416.746 -64.3476 210.47 32.1341 PRESSAVG: 45779500 -2.17011 -56.9504 -14.107 -56.9504 56.8871 -0.834432 -14.107 -0.834432 13.7311 GPRESSAVG: 45779500 -1.84418 -60.2311 -13.1452 -57.9221 57.1361 -0.208137 -16.417 0.102125 12.5523 TIMING: 45779500 CPU: 28093, 0.00850291/step Wall: 28093, 0.0085029/step, 9.96847 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45779500 1953.2427 10384.1158 6842.3736 88.5479 -67863.6895 -437.6943 0.0000 0.0000 22127.8813 -26905.2226 312.7486 -49033.1038 -26730.5748 311.8058 240.6934 245.7580 311322.8077 22.8160 22.6147 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 -299.947 178.578 -104.473 178.578 -94.1103 -367.466 -104.473 -367.466 -437.764 GPRESSURE: 45780000 -346.284 15.2706 -35.6523 192.42 -82.9227 -400.29 -149.495 -489.254 -281.053 PRESSAVG: 45780000 -76.9879 -57.5305 -14.5131 -57.5305 49.1993 61.3372 -14.5131 61.3372 -10.77 GPRESSAVG: 45780000 -78.2048 -56.7409 -17.3267 -60.2748 49.6825 61.049 -14.3863 59.8785 -12.1572 TIMING: 45780000 CPU: 28097.2, 0.00847803/step Wall: 28097.2, 0.00847803/step, 9.93813 hours remaining, 3875.109375 MB of memory 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 1899.6149 10343.1231 6870.8561 79.3037 -67895.1414 -566.5856 0.0000 0.0000 21815.8013 -27453.0281 308.3377 -49268.8294 -27282.4092 311.0973 -277.2738 -236.7534 311088.1922 -12.8529 -13.5598 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45780000 PRESSURE: 45780500 -12.0176 99.9326 207.8 99.9326 74.4265 96.0824 207.8 96.0824 -420.915 GPRESSURE: 45780500 11.7791 20.7503 187.467 -9.14811 77.3129 185.521 20.2657 109.791 -391.204 PRESSAVG: 45780500 -1.16445 -3.24634 -55.76 -3.24634 25.5581 51.7614 -55.76 51.7614 -16.9086 GPRESSAVG: 45780500 -1.65638 -2.17963 -53.4891 -3.65104 25.7774 51.3489 -55.0391 52.7048 -15.7866 TIMING: 45780500 CPU: 28101.4, 0.00847677/step Wall: 28101.4, 0.00847677/step, 9.93548 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45780500 1944.8055 10391.0175 6841.6593 77.2602 -68006.1924 -590.6065 0.0000 0.0000 21937.6163 -27404.4400 310.0594 -49342.0563 -27225.0791 309.3041 -119.5020 -100.7041 310146.4945 2.4950 2.7781 LDB: ============= START OF LOAD BALANCING ============== 28105.1 LDB: ============== END OF LOAD BALANCING =============== 28105.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28105.1 LDB: ============= START OF LOAD BALANCING ============== 28105.4 LDB: Largest compute 2961 load 0.043792 is 14.6% of average load 0.300482 LDB: Average compute 0.010298 is 3.4% of average load 0.300482 LDB: TIME 28105.4 LOAD: AVG 0.300482 MAX 0.327238 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28105.4 LOAD: AVG 0.300482 MAX 0.327238 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28105.4 LOAD: AVG 0.300482 MAX 0.316933 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28105.4 LDB: =============== DONE WITH MIGRATION ================ 28105.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45781000 -140.952 247.695 42.6512 247.695 325.966 65.1166 42.6512 65.1166 19.7608 GPRESSURE: 45781000 -34.8514 286.932 -15.6239 5.98098 235.93 109.05 -112.725 34.5941 56.9346 PRESSAVG: 45781000 1.92116 -69.0423 -58.1686 -69.0423 34.4103 -58.0495 -58.1686 -58.0495 -9.82732 GPRESSAVG: 45781000 2.72361 -68.4272 -58.947 -68.7171 32.8717 -57.4348 -56.1466 -57.7754 -9.49049 TIMING: 45781000 CPU: 28105.7, 0.00851448/step Wall: 28105.7, 0.00851448/step, 9.9785 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45781000 1888.0011 10426.2986 6833.8063 82.1051 -67871.9326 -668.4692 0.0000 0.0000 21624.0466 -27686.1440 305.6275 -49310.1907 -27519.6916 309.1703 68.2581 86.0045 309784.3618 8.8347 8.7016 PRESSURE: 45781500 -10.4941 -95.8161 -384.23 -95.8161 -394.888 175.626 -384.23 175.626 -84.0269 GPRESSURE: 45781500 51.7518 -29.0275 -281.47 -183.95 -402.559 300.861 -358.981 101.727 -115.764 PRESSAVG: 45781500 -47.6175 -51.9516 -81.018 -51.9516 43.3581 38.5424 -81.018 38.5424 -26.5959 GPRESSAVG: 45781500 -44.8633 -52.2383 -80.7562 -52.8101 44.1769 41.1494 -79.6466 35.304 -26.1849 TIMING: 45781500 CPU: 28109.9, 0.00851675/step Wall: 28109.9, 0.00851675/step, 9.97997 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45781500 1912.6783 10258.5174 6915.9486 88.6896 -67860.4685 -598.5012 0.0000 0.0000 22146.9072 -27136.2287 313.0175 -49283.1359 -26967.5915 309.3620 -163.1363 -155.5237 311048.5404 -10.2851 -8.9571 PRESSURE: 45782000 438.618 -17.0304 -294.895 -17.0304 43.9945 87.9819 -294.895 87.9819 99.4234 GPRESSURE: 45782000 393.289 -89.6048 -113.047 -132.427 153.887 69.6932 -294.994 195.952 28.3425 PRESSAVG: 45782000 -91.8897 -27.8103 9.07856 -27.8103 66.4474 2.67065 9.07856 2.67065 0.73861 GPRESSAVG: 45782000 -91.987 -25.9599 9.97238 -26.2628 66.179 2.15386 8.12341 5.65039 0.504335 TIMING: 45782000 CPU: 28114.2, 0.00848685/step Wall: 28114.2, 0.00848685/step, 9.94375 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45782000 1887.0709 10296.2557 6884.4360 93.1854 -67722.5403 -457.7478 0.0000 0.0000 22072.4036 -26946.9365 311.9645 -49019.3401 -26776.3062 311.9589 194.0119 191.8392 311481.0303 -8.2346 -8.4345 LDB: ============= START OF LOAD BALANCING ============== 28118.7 LDB: ============== END OF LOAD BALANCING =============== 28118.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28118.7 LDB: ============= START OF LOAD BALANCING ============== 28119 LDB: Largest compute 98 load 0.044842 is 15.0% of average load 0.298626 LDB: Average compute 0.010176 is 3.4% of average load 0.298626 LDB: TIME 28119 LOAD: AVG 0.298626 MAX 0.322371 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28119 LOAD: AVG 0.298626 MAX 0.322371 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28119 LOAD: AVG 0.298626 MAX 0.314699 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28119 LDB: =============== DONE WITH MIGRATION ================ 28119 Info: useSync: 1 useProxySync: 0 PRESSURE: 45782500 172.316 -62.8127 264.633 -62.8127 209.515 12.1668 264.633 12.1668 -645.727 GPRESSURE: 45782500 6.83822 79.1475 332.118 -94.4322 235.469 -118.74 229.573 36.1712 -431.7 PRESSAVG: 45782500 -94.9877 13.4892 13.9144 13.4892 43.85 -11.3429 13.9144 -11.3429 -0.782131 GPRESSAVG: 45782500 -94.9274 13.1075 12.2948 11.3621 42.3041 -8.63418 12.9153 -11.8994 0.641376 TIMING: 45782500 CPU: 28118.4, 0.00844908/step Wall: 28118.4, 0.00844908/step, 9.89833 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45782500 1944.3766 10450.1376 6902.0569 82.1150 -67808.8521 -512.9688 0.0000 0.0000 21969.2638 -26973.8711 310.5067 -48943.1348 -26790.8353 311.3531 -87.9652 -63.1308 312166.5936 -17.3066 -17.3273 PRESSURE: 45783000 278.572 -156.486 254.06 -156.486 -91.9747 -26.3083 254.06 -26.3083 368.931 GPRESSURE: 45783000 498.235 -70.0938 376.609 -232.333 -109.858 37.5431 9.39809 50.5992 238.892 PRESSAVG: 45783000 -61.0766 -11.412 13.771 -11.412 52.9862 26.2215 13.771 26.2215 -2.25321 GPRESSAVG: 45783000 -60.5907 -10.782 14.0378 -11.2521 52.2351 27.2535 13.2895 27.8651 -1.95174 TIMING: 45783000 CPU: 28122.6, 0.00841808/step Wall: 28122.6, 0.00841808/step, 9.86085 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45783000 1859.3053 10351.4387 6817.3391 87.2827 -67832.5340 -463.2618 0.0000 0.0000 22049.0448 -27131.3851 311.6343 -49180.4299 -26960.9879 311.5701 185.1762 209.0898 311100.4715 -3.4479 -3.4358 PRESSURE: 45783500 591.771 -250.206 791.083 -250.206 -40.0686 235.214 791.083 235.214 -53.673 GPRESSURE: 45783500 664.616 -361.207 747.791 -289.764 -151.058 238.261 509.396 215.277 33.7798 PRESSAVG: 45783500 -2.32403 4.21681 69.4454 4.21681 30.516 54.6149 69.4454 54.6149 -24.0338 GPRESSAVG: 45783500 -4.15076 4.70305 70.513 4.95922 30.1227 52.4875 70.1956 52.473 -24.5561 TIMING: 45783500 CPU: 28126.9, 0.0084562/step Wall: 28126.9, 0.0084562/step, 9.90433 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45783500 1805.8257 10275.0258 6883.9155 89.0062 -67566.5492 -643.9526 0.0000 0.0000 21992.4897 -27164.2391 310.8350 -49156.7288 -26996.1143 310.3275 166.0097 182.4459 311759.3661 1.3861 0.4719 LDB: ============= START OF LOAD BALANCING ============== 28132.2 LDB: ============== END OF LOAD BALANCING =============== 28132.2 LDB: =============== DONE WITH MIGRATION ================ 28132.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28132.6 LDB: Largest compute 2961 load 0.042454 is 14.1% of average load 0.300178 LDB: Average compute 0.010280 is 3.4% of average load 0.300178 LDB: TIME 28132.6 LOAD: AVG 0.300178 MAX 0.329983 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28132.6 LOAD: AVG 0.300178 MAX 0.329983 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28132.6 LOAD: AVG 0.300178 MAX 0.315954 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28132.6 LDB: =============== DONE WITH MIGRATION ================ 28132.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45784000 114.61 -81.0887 454.722 -81.0887 -325.938 62.7974 454.722 62.7974 8.28031 GPRESSURE: 45784000 105.629 52.1436 390.986 -101.213 -75.1715 41.173 561.544 -23.7903 -134.503 PRESSAVG: 45784000 26.1055 23.0718 -3.88564 23.0718 -44.6426 -5.32115 -3.88564 -5.32115 -0.109112 GPRESSAVG: 45784000 26.0281 24.3289 -5.06808 21.8693 -42.2921 -5.47471 -2.1095 -6.03857 -0.114781 TIMING: 45784000 CPU: 28131.1, 0.00853505/step Wall: 28131.1, 0.00853505/step, 9.99549 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45784000 1893.0843 10185.6684 6861.6550 96.4555 -67765.6004 -665.0292 0.0000 0.0000 21778.0180 -27615.7485 307.8037 -49393.7665 -27442.8782 308.5343 -67.6825 -34.6818 310075.6937 -6.2154 -5.4596 PRESSURE: 45784500 995.029 -229.713 175.137 -229.713 -320.076 142.912 175.137 142.912 263.937 GPRESSURE: 45784500 809.899 -120.444 137.671 -54.5921 -98.7565 157.967 111.865 90.7221 299.327 PRESSAVG: 45784500 14.9784 74.5183 -20.2435 74.5183 -54.7096 -5.66272 -20.2435 -5.66272 9.07247 GPRESSAVG: 45784500 14.5017 74.1503 -21.4736 74.8053 -56.2411 -3.27644 -22.2573 -7.07792 9.95918 TIMING: 45784500 CPU: 28135.3, 0.008419/step Wall: 28135.3, 0.008419/step, 9.85841 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45784500 1916.5453 10506.4748 6834.2994 80.5430 -67926.7683 -594.5275 0.0000 0.0000 21930.7924 -27252.6411 309.9630 -49183.4334 -27087.4507 309.4656 312.9634 336.8229 311477.8136 -10.2196 -10.5934 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 -407.113 231.296 42.0573 231.296 -604.239 310.67 42.0573 310.67 -426.15 GPRESSURE: 45785000 -327.123 28.019 130.178 93.4135 -739.907 73.719 -2.89597 281.333 -328.634 PRESSAVG: 45785000 28.3184 0.568326 -12.0067 0.568326 -15.4222 -53.9194 -12.0067 -53.9194 16.7495 GPRESSAVG: 45785000 29.7077 2.01802 -11.4488 -2.32594 -15.4977 -55.9102 -10.3937 -53.1268 16.6981 TIMING: 45785000 CPU: 28139.6, 0.00847667/step Wall: 28139.6, 0.00847667/step, 9.92476 hours remaining, 3875.109375 MB of memory 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 1866.5341 10378.3121 6882.8759 90.0464 -67754.3252 -709.5865 0.0000 0.0000 21841.2647 -27404.8784 308.6976 -49246.1431 -27244.0362 310.2293 -479.1674 -465.2214 309847.7858 9.8819 10.3027 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45785000 PRESSURE: 45785500 -185.733 -94.1205 44.2857 -94.1205 297.135 -10.1471 44.2857 -10.1471 321.201 GPRESSURE: 45785500 54.5845 -39.8156 -96.4911 -373.734 267.395 -109.281 41.0626 227.464 281.63 PRESSAVG: 45785500 -20.8927 10.1718 -41.4918 10.1718 48.048 -16.5929 -41.4918 -16.5929 -0.738392 GPRESSAVG: 45785500 -21.5735 11.899 -40.5766 9.01938 47.6917 -18.025 -39.5231 -17.164 -0.0158634 TIMING: 45785500 CPU: 28143.8, 0.00847191/step Wall: 28143.8, 0.00847191/step, 9.91802 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45785500 1803.7805 10377.4813 6876.9050 86.6615 -68046.2800 -475.8459 0.0000 0.0000 22013.4296 -27363.8680 311.1309 -49377.2976 -27186.9324 310.7424 144.2013 201.2031 310416.7160 8.8056 8.7008 LDB: ============= START OF LOAD BALANCING ============== 28145.8 LDB: ============== END OF LOAD BALANCING =============== 28145.8 LDB: =============== DONE WITH MIGRATION ================ 28145.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28146.1 LDB: Largest compute 2961 load 0.043208 is 14.3% of average load 0.301115 LDB: Average compute 0.010269 is 3.4% of average load 0.301115 LDB: TIME 28146.1 LOAD: AVG 0.301115 MAX 0.327487 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28146.1 LOAD: AVG 0.301115 MAX 0.327487 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28146.1 LOAD: AVG 0.301115 MAX 0.317326 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28146.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28146.1 PRESSURE: 45786000 114.283 -25.5421 48.4968 -25.5421 600.528 433.92 48.4968 433.92 1064.07 GPRESSURE: 45786000 238.039 -102.191 16.8998 10.175 574.747 357.405 5.57093 520.98 1044.01 PRESSAVG: 45786000 -53.1101 -26.5608 29.7407 -26.5608 41.3862 -0.980175 29.7407 -0.980175 4.4599 GPRESSAVG: 45786000 -55.4703 -28.5101 30.2276 -26.9304 41.6948 -1.37157 30.1451 -0.254039 4.71253 TIMING: 45786000 CPU: 28148, 0.00848199/step Wall: 28148, 0.00848199/step, 9.92864 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45786000 1801.0960 10399.3423 6929.8498 78.7959 -67829.8351 -578.4655 0.0000 0.0000 21910.2547 -27288.9619 309.6727 -49199.2166 -27111.2106 310.1919 592.9597 618.9321 310310.2091 -2.4213 -3.0210 PRESSURE: 45786500 -192.301 -125.234 34.212 -125.234 -97.6476 -174.014 34.212 -174.014 -451.539 GPRESSURE: 45786500 -119.334 -215.63 57.5522 -182.836 -193.417 -24.2907 -28.1763 -132.508 -315.923 PRESSAVG: 45786500 -31.0749 23.249 -26.9123 23.249 36.9113 -16.4901 -26.9123 -16.4901 42.3386 GPRESSAVG: 45786500 -31.5862 22.5632 -27.6015 20.3852 36.9229 -17.5338 -28.2396 -16.1716 40.2292 TIMING: 45786500 CPU: 28152.3, 0.00846197/step Wall: 28152.3, 0.00846197/step, 9.90403 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45786500 1858.7628 10455.9361 6884.1014 78.7465 -67617.0465 -749.7010 0.0000 0.0000 22017.3414 -27071.8592 311.1862 -49089.2006 -26904.1853 311.1397 -247.1626 -209.5579 311136.3030 16.0583 15.1886 PRESSURE: 45787000 193.524 79.1345 242.966 79.1345 -220.385 238.736 242.966 238.736 349.001 GPRESSURE: 45787000 300.076 -11.8253 364.506 -31.0979 -198.81 206.063 138.481 305.265 367.498 PRESSAVG: 45787000 6.14956 -6.67327 23.2394 -6.67327 16.8973 4.01197 23.2394 4.01197 -4.14445 GPRESSAVG: 45787000 7.09765 -4.7823 25.742 -4.73693 18.7341 4.47305 24.2569 2.9189 -5.14664 TIMING: 45787000 CPU: 28156.5, 0.0084735/step Wall: 28156.5, 0.00847349/step, 9.91634 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45787000 1833.2285 10447.8790 6864.6240 83.1227 -67545.7843 -887.5390 0.0000 0.0000 21807.5304 -27396.9386 308.2208 -49204.4690 -27224.4898 310.7064 107.3799 156.2549 310165.1416 6.3008 6.8951 LDB: ============= START OF LOAD BALANCING ============== 28159.3 LDB: ============== END OF LOAD BALANCING =============== 28159.3 LDB: =============== DONE WITH MIGRATION ================ 28159.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28159.7 LDB: Largest compute 3196 load 0.042141 is 13.9% of average load 0.302863 LDB: Average compute 0.010302 is 3.4% of average load 0.302863 LDB: TIME 28159.7 LOAD: AVG 0.302863 MAX 0.33398 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28159.7 LOAD: AVG 0.302863 MAX 0.33398 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28159.7 LOAD: AVG 0.302863 MAX 0.319136 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28159.7 LDB: =============== DONE WITH MIGRATION ================ 28159.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45787500 92.9444 -162.131 392.451 -162.131 247.738 86.5452 392.451 86.5452 380.733 GPRESSURE: 45787500 133.408 -14.4558 284.05 -111.333 257.451 41.4007 471.32 96.3725 397.394 PRESSAVG: 45787500 -9.07214 -6.69306 4.56279 -6.69306 1.1875 -14.7416 4.56279 -14.7416 -3.99977 GPRESSAVG: 45787500 -7.17574 -5.94061 2.92815 -7.21963 2.32353 -16.2128 5.84978 -13.0816 -1.77548 TIMING: 45787500 CPU: 28160.8, 0.00851628/step Wall: 28160.8, 0.00851628/step, 9.96523 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45787500 1870.1470 10419.4969 6913.5658 81.9455 -68049.8793 -527.6294 0.0000 0.0000 21907.0786 -27385.2750 309.6278 -49292.3536 -27211.7748 309.7435 240.4718 262.7509 308518.0393 -3.9615 -2.2092 PRESSURE: 45788000 5.52413 -30.0171 42.4367 -30.0171 -382.487 324.487 42.4367 324.487 -323.875 GPRESSURE: 45788000 -37.9287 150.664 187.691 -67.4579 -310.98 281.838 -104.912 382.665 -189.041 PRESSAVG: 45788000 -20.8083 9.6445 28.5448 9.6445 27.7526 -24.1512 28.5448 -24.1512 22.2745 GPRESSAVG: 45788000 -22.3193 11.4446 30.0589 9.61416 27.5208 -22.0099 26.7497 -25.7555 22.3326 TIMING: 45788000 CPU: 28165, 0.00844996/step Wall: 28165, 0.00844996/step, 9.88645 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45788000 1920.2038 10462.8162 6904.2735 86.3114 -67717.3253 -541.4262 0.0000 0.0000 21836.3690 -27048.7777 308.6284 -48885.1467 -26878.7451 311.1083 -233.6127 -179.3165 310401.4818 9.7396 9.1781 PRESSURE: 45788500 44.8711 275.734 55.6488 275.734 -246.661 116.629 55.6488 116.629 -447.151 GPRESSURE: 45788500 19.2184 295.804 136.047 231.097 -227.48 53.4696 159.495 -147.871 -413.889 PRESSAVG: 45788500 -77.0599 27.0709 -58.6188 27.0709 58.9852 -19.5314 -58.6188 -19.5314 4.89679 GPRESSAVG: 45788500 -77.0811 27.5209 -58.3534 26.4286 58.6983 -22.5683 -57.9366 -18.3441 5.58482 TIMING: 45788500 CPU: 28169.2, 0.00846569/step Wall: 28169.2, 0.00846569/step, 9.90368 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45788500 1853.7904 10339.9912 6870.2439 75.9518 -67581.8201 -697.5200 0.0000 0.0000 22035.5096 -27103.8533 311.4430 -49139.3629 -26930.1535 311.9573 -216.3138 -207.3834 310415.9807 -4.3926 -4.2660 LDB: ============= START OF LOAD BALANCING ============== 28172.9 LDB: ============== END OF LOAD BALANCING =============== 28172.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28172.9 LDB: ============= START OF LOAD BALANCING ============== 28173.2 LDB: Largest compute 1400 load 0.040241 is 13.4% of average load 0.299779 LDB: Average compute 0.010220 is 3.4% of average load 0.299779 LDB: TIME 28173.2 LOAD: AVG 0.299779 MAX 0.320689 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28173.2 LOAD: AVG 0.299779 MAX 0.320689 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28173.2 LOAD: AVG 0.299779 MAX 0.316051 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28173.2 LDB: =============== DONE WITH MIGRATION ================ 28173.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45789000 106.511 -278.31 -109.575 -278.31 -256.126 -334.076 -109.575 -334.076 -310.216 GPRESSURE: 45789000 32.8943 -308.418 -88.5335 -260.522 -251.856 -238.776 45.6986 -348.085 -189.493 PRESSAVG: 45789000 -5.89822 44.8602 -28.4434 44.8602 84.0591 -33.6747 -28.4434 -33.6747 -8.60682 GPRESSAVG: 45789000 -4.42359 43.4102 -27.8548 45.2241 82.7642 -33.5713 -28.2845 -32.067 -9.50364 TIMING: 45789000 CPU: 28173.4, 0.00844209/step Wall: 28173.4, 0.00844209/step, 9.8749 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45789000 1844.9021 10413.8684 6876.2853 81.8588 -67743.8993 -530.5006 0.0000 0.0000 21864.4335 -27193.0517 309.0251 -49057.4853 -27017.6822 310.3811 -153.2769 -136.1517 311173.7898 23.1847 22.9457 PRESSURE: 45789500 287.801 -93.2961 465.001 -93.2961 573.253 231.914 465.001 231.914 -30.8808 GPRESSURE: 45789500 340.406 -142.619 551.711 55.0395 528.26 103.067 433.916 448.094 -17.539 PRESSAVG: 45789500 -25.4181 -10.6441 25.6311 -10.6441 41.2675 56.999 25.6311 56.999 -0.516289 GPRESSAVG: 45789500 -25.5265 -11.1614 25.6308 -10.8024 41.0758 58.715 25.0181 54.7635 -0.375302 TIMING: 45789500 CPU: 28177.7, 0.00846253/step Wall: 28177.7, 0.00846253/step, 9.89763 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45789500 1832.1286 10333.3665 6850.7855 75.4118 -67520.0573 -528.3538 0.0000 0.0000 21791.5166 -27165.2019 307.9945 -48956.7185 -26996.2644 309.4593 276.7244 283.7091 312806.6741 5.1110 5.0580 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: 45790000 -335.497 -34.8404 -408.02 -34.8404 -382.013 261.306 -408.02 261.306 172.915 GPRESSURE: 45790000 -289.636 -205.371 -268.241 -95.1202 -459.716 139.228 -197.496 256.237 262.796 PRESSAVG: 45790000 82.4859 45.0342 18.3934 45.0342 -86.866 -67.9089 18.3934 -67.9089 -3.10674 GPRESSAVG: 45790000 82.7494 45.4974 19.372 44.2894 -87.0101 -69.7776 17.6927 -68.066 -3.64465 TIMING: 45790000 CPU: 28181.9, 0.00848403/step Wall: 28181.9, 0.00848403/step, 9.9216 hours remaining, 3875.109375 MB of memory 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 1864.9759 10420.2158 6869.8383 78.5642 -67653.0479 -699.8842 0.0000 0.0000 22015.0077 -27104.3303 311.1532 -49119.3380 -26922.5304 311.1298 -181.5318 -162.1856 311904.7969 -2.4956 -2.6351 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45790000 LDB: ============= START OF LOAD BALANCING ============== 28186.4 LDB: ============== END OF LOAD BALANCING =============== 28186.4 LDB: =============== DONE WITH MIGRATION ================ 28186.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28186.8 LDB: Largest compute 2961 load 0.041666 is 13.9% of average load 0.299944 LDB: Average compute 0.010268 is 3.4% of average load 0.299944 LDB: TIME 28186.8 LOAD: AVG 0.299944 MAX 0.324882 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28186.8 LOAD: AVG 0.299944 MAX 0.324882 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28186.8 LOAD: AVG 0.299944 MAX 0.316303 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28186.8 LDB: =============== DONE WITH MIGRATION ================ 28186.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45790500 137.845 309.554 186.079 309.554 -150.535 -92.0145 186.079 -92.0145 -547.806 GPRESSURE: 45790500 55.5816 409.882 186.728 388.811 -135.763 -225.712 79.7364 -448.977 -458.625 PRESSAVG: 45790500 53.0211 -57.7064 -53.039 -57.7064 -80.057 17.6128 -53.039 17.6128 1.69818 GPRESSAVG: 45790500 51.863 -57.3439 -53.8268 -57.7419 -78.0713 16.2732 -52.921 18.8346 4.0589 TIMING: 45790500 CPU: 28186.2, 0.00845666/step Wall: 28186.2, 0.00845666/step, 9.88842 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45790500 1874.5396 10261.6888 6898.2827 91.2254 -67687.8748 -692.7286 0.0000 0.0000 21883.9667 -27370.9002 309.3012 -49254.8670 -27189.0375 309.6530 -186.8320 -179.6023 311626.7588 -8.4459 -7.3831 PRESSURE: 45791000 -321.332 31.1577 132.586 31.1577 132.906 -164.925 132.586 -164.925 -308.967 GPRESSURE: 45791000 -553.186 299.529 172.746 -167.536 245.978 -95.7638 262.476 -182.167 -188.925 PRESSAVG: 45791000 -40.9515 -8.77751 -35.1241 -8.77751 47.5071 -25.66 -35.1241 -25.66 17.1915 GPRESSAVG: 45791000 -39.4194 -9.94949 -33.7939 -3.54624 49.2115 -25.5573 -34.4067 -27.4256 16.9373 TIMING: 45791000 CPU: 28190.4, 0.00847225/step Wall: 28190.4, 0.00847225/step, 9.90548 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45791000 1853.8815 10412.2967 6921.1238 83.3900 -67880.7161 -601.2477 0.0000 0.0000 21941.3403 -27269.9315 310.1121 -49211.2718 -27095.5607 310.9087 -165.7977 -165.3778 310820.0149 7.9157 8.9098 PRESSURE: 45791500 659.892 -39.9579 -387.126 -39.9579 570.401 73.4558 -387.126 73.4558 -382.212 GPRESSURE: 45791500 655.471 -107.549 -330.53 49.3495 640.225 -37.4243 -428.254 -25.6843 -389.998 PRESSAVG: 45791500 -25.3964 17.4795 10.8912 17.4795 -31.9292 13.6489 10.8912 13.6489 21.3201 GPRESSAVG: 45791500 -24.8543 17.6655 9.423 13.5609 -32.7671 14.1562 9.5066 13.5582 21.5516 TIMING: 45791500 CPU: 28194.7, 0.00853377/step Wall: 28194.7, 0.00853377/step, 9.97621 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45791500 1844.2252 10302.8258 6853.8228 77.6188 -67797.7556 -647.6167 0.0000 0.0000 21988.9324 -27377.9473 310.7847 -49366.8796 -27196.6502 310.1605 282.6937 301.8994 311298.1058 -12.0018 -12.0233 LDB: ============= START OF LOAD BALANCING ============== 28200 LDB: ============== END OF LOAD BALANCING =============== 28200 LDB: =============== DONE WITH MIGRATION ================ 28200 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28200.3 LDB: Largest compute 3196 load 0.041926 is 14.0% of average load 0.299501 LDB: Average compute 0.010234 is 3.4% of average load 0.299501 LDB: TIME 28200.4 LOAD: AVG 0.299501 MAX 0.324495 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28200.4 LOAD: AVG 0.299501 MAX 0.324495 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28200.4 LOAD: AVG 0.299501 MAX 0.315514 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28200.4 LDB: =============== DONE WITH MIGRATION ================ 28200.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45792000 23.7689 -59.081 35.629 -59.081 -676.363 -520.506 35.629 -520.506 309.417 GPRESSURE: 45792000 -75.6784 -192.977 34.4963 -67.4621 -498.735 -516.385 -45.5817 -382.354 317.889 PRESSAVG: 45792000 2.67743 42.9745 -93.3875 42.9745 -30.8329 -16.444 -93.3875 -16.444 -3.60807 GPRESSAVG: 45792000 3.8657 42.7977 -92.0051 41.836 -30.9472 -16.1564 -90.5375 -16.1875 -5.26835 TIMING: 45792000 CPU: 28198.9, 0.00848625/step Wall: 28198.9, 0.00848625/step, 9.91948 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45792000 1895.3337 10414.9769 6885.2837 87.8944 -67881.5317 -583.8370 0.0000 0.0000 21925.5678 -27256.3121 309.8891 -49181.8799 -27077.7803 310.6179 -114.3923 -85.5082 312636.4429 -10.5878 -10.7833 PRESSURE: 45792500 -49.802 193.506 -23.6546 193.506 461.359 138.298 -23.6546 138.298 -76.6603 GPRESSURE: 45792500 7.60208 219.402 -71.4887 280.562 391.9 -90.3679 210.639 237.131 -76.2332 PRESSAVG: 45792500 -7.09304 27.61 21.2495 27.61 -13.944 -48.0483 21.2495 -48.0483 -7.25351 GPRESSAVG: 45792500 -7.60746 28.599 20.1446 28.0905 -15.3801 -47.816 22.331 -48.7083 -7.00645 TIMING: 45792500 CPU: 28203.1, 0.00850304/step Wall: 28203.1, 0.00850304/step, 9.93793 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45792500 1828.0384 10453.3499 6840.9839 96.3509 -68076.6365 -495.2417 0.0000 0.0000 22030.5398 -27322.6153 311.3728 -49353.1551 -27145.8951 310.9124 111.6323 107.7561 309826.1835 -9.4302 -9.9980 PRESSURE: 45793000 -526.255 -104.685 -198.129 -104.685 -178.948 248.47 -198.129 248.47 -244.236 GPRESSURE: 45793000 -385.093 -184 -235.642 -89.8575 -140.526 228.295 -220.375 72.5971 -320.983 PRESSAVG: 45793000 52.2474 8.13974 -47.0809 8.13974 -3.71392 -15.6379 -47.0809 -15.6379 31.4092 GPRESSAVG: 45793000 50.7421 6.28326 -44.1597 6.68939 -4.46399 -13.9303 -47.1588 -16.9431 29.1805 TIMING: 45793000 CPU: 28207.4, 0.00849001/step Wall: 28207.4, 0.00849002/step, 9.92153 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45793000 1894.7067 10313.1529 6845.5516 74.6752 -68082.3946 -619.7869 0.0000 0.0000 22041.1164 -27532.9787 311.5223 -49574.0951 -27356.4612 309.7602 -316.4797 -282.2009 309532.9423 26.6476 25.1529 PRESSURE: 45793500 360.923 -54.5145 184.133 -54.5145 -149.408 134.63 184.133 134.63 -10.061 GPRESSURE: 45793500 416.967 0.601887 170.118 11.4732 19.9503 -22.6053 -145.773 -45.6474 -144.966 PRESSAVG: 45793500 17.9845 -17.6237 -0.736634 -17.6237 -10.0943 37.8641 -0.736634 37.8641 -13.1385 GPRESSAVG: 45793500 18.2745 -18.2269 -0.323044 -17.9083 -8.04607 38.7955 -2.60786 39.0363 -15.3199 TIMING: 45793500 CPU: 28211.6, 0.008424/step Wall: 28211.6, 0.008424/step, 9.84321 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45793500 1854.8215 10340.8978 6885.2043 84.9134 -68172.0327 -408.0760 0.0000 0.0000 22030.8961 -27383.3756 311.3778 -49414.2717 -27203.7090 310.6484 67.1516 97.3173 310891.9917 -1.7495 -1.6971 LDB: ============= START OF LOAD BALANCING ============== 28213.6 LDB: ============== END OF LOAD BALANCING =============== 28213.6 LDB: =============== DONE WITH MIGRATION ================ 28213.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28213.9 LDB: Largest compute 89 load 0.044196 is 14.7% of average load 0.299967 LDB: Average compute 0.010248 is 3.4% of average load 0.299967 LDB: TIME 28213.9 LOAD: AVG 0.299967 MAX 0.327178 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28213.9 LOAD: AVG 0.299967 MAX 0.327178 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28213.9 LOAD: AVG 0.299967 MAX 0.316406 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28213.9 LDB: =============== DONE WITH MIGRATION ================ 28213.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45794000 -256.114 -19.9136 -189.56 -19.9136 258.287 -168.556 -189.56 -168.556 -173.242 GPRESSURE: 45794000 -236.81 67.6107 -250.241 125.326 178.311 -111.675 -109.757 -112.23 -78.2102 PRESSAVG: 45794000 27.6153 -6.53151 -3.83256 -6.53151 16.1822 -20.3405 -3.83256 -20.3405 17.4984 GPRESSAVG: 45794000 27.3501 -6.48794 -2.04107 -5.1566 14.5934 -20.9589 -6.91887 -19.8723 18.1632 TIMING: 45794000 CPU: 28215.8, 0.00846922/step Wall: 28215.8, 0.00846922/step, 9.89487 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45794000 1873.3136 10458.2422 6893.7634 94.7765 -67582.3334 -805.1299 0.0000 0.0000 22031.4489 -27035.9187 311.3856 -49067.3676 -26872.5295 311.2018 -57.0231 -45.5696 309953.2209 20.4320 20.0356 PRESSURE: 45794500 -232.492 -270.342 -10.9334 -270.342 -241.274 372.721 -10.9334 372.721 204.21 GPRESSURE: 45794500 -252.596 -133.044 -35.5939 -173.287 -169.701 203.127 -53.0454 426.693 155.862 PRESSAVG: 45794500 57.5102 12.7695 6.77644 12.7695 -67.3565 -14.0468 6.77644 -14.0468 9.41715 GPRESSAVG: 45794500 55.2722 13.0607 7.14677 13.3683 -65.5892 -14.0627 9.95582 -13.6918 10.4554 TIMING: 45794500 CPU: 28220.1, 0.00846075/step Wall: 28220.1, 0.00846075/step, 9.8838 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45794500 1841.4167 10373.7479 6886.7757 82.1594 -67601.0491 -733.2011 0.0000 0.0000 22177.9882 -26972.1622 313.4568 -49150.1504 -26809.9010 311.7811 -89.8521 -88.8118 310360.7234 -0.1430 0.0461 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 -572.266 -5.60666 -335.019 -5.60666 -304.989 -118.619 -335.019 -118.619 -284.017 GPRESSURE: 45795000 -509.583 27.1469 -250.922 -301.027 -298.034 -245.539 -219.372 35.1673 -301.403 PRESSAVG: 45795000 15.7388 18.0647 20.6592 18.0647 -25.4626 0.414658 20.6592 0.414658 6.04063 GPRESSAVG: 45795000 16.2485 17.4626 19.3793 18.8956 -27.4254 0.706521 21.3735 1.99476 5.13919 TIMING: 45795000 CPU: 28224.3, 0.00855467/step Wall: 28224.3, 0.00855467/step, 9.99233 hours remaining, 3875.109375 MB of memory 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 1830.8864 10187.8472 6879.5579 84.5818 -67816.5887 -741.2299 0.0000 0.0000 21998.4794 -27576.4659 310.9196 -49574.9453 -27390.2497 310.4389 -387.0903 -369.6732 311088.9292 -1.2277 -2.0126 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45795000 LDB: ============= START OF LOAD BALANCING ============== 28227.2 LDB: ============== END OF LOAD BALANCING =============== 28227.2 LDB: =============== DONE WITH MIGRATION ================ 28227.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28227.5 LDB: Largest compute 1532 load 0.044268 is 14.7% of average load 0.300860 LDB: Average compute 0.010278 is 3.4% of average load 0.300860 LDB: TIME 28227.5 LOAD: AVG 0.30086 MAX 0.324574 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28227.5 LOAD: AVG 0.30086 MAX 0.324574 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28227.5 LOAD: AVG 0.30086 MAX 0.317373 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28227.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28227.5 PRESSURE: 45795500 -251.347 390.113 -315.917 390.113 -25.1928 55.9572 -315.917 55.9572 48.6254 GPRESSURE: 45795500 -221.424 416.935 -409.832 270.685 -124.084 -40.4651 -132.146 140.654 76.3325 PRESSAVG: 45795500 20.7223 17.9969 -33.6997 17.9969 -25.7761 47.6326 -33.6997 47.6326 1.95282 GPRESSAVG: 45795500 19.6798 19.1467 -34.2778 19.6124 -25.584 46.0521 -34.786 49.4827 0.164713 TIMING: 45795500 CPU: 28228.6, 0.0084956/step Wall: 28228.6, 0.0084956/step, 9.92215 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45795500 1850.4115 10426.1569 6933.0415 76.0558 -67938.5887 -573.9452 0.0000 0.0000 22191.7634 -27035.1048 313.6515 -49226.8682 -26855.4015 310.4714 -75.9715 -89.7249 310812.1231 -1.0337 -1.9132 PRESSURE: 45796000 -201.445 -10.3493 -89.1995 -10.3493 -198.763 375.401 -89.1995 375.401 -70.3984 GPRESSURE: 45796000 -237.045 -178.45 -188.497 13.0513 -90.5639 515.35 -101.817 456.524 -72.7071 PRESSAVG: 45796000 -6.71311 -9.23814 -21.9519 -9.23814 -32.661 -3.18523 -21.9519 -3.18523 17.2843 GPRESSAVG: 45796000 -6.18984 -11.1629 -22.8357 -10.806 -33.4418 -5.53578 -22.5141 -3.06211 16.0479 TIMING: 45796000 CPU: 28232.8, 0.00844313/step Wall: 28232.8, 0.00844313/step, 9.8597 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45796000 1884.1467 10362.9686 6907.5133 83.2993 -67878.0505 -623.1971 0.0000 0.0000 21882.8408 -27380.4790 309.2852 -49263.3198 -27214.2333 310.4829 -156.8688 -133.4388 310831.7113 -7.3633 -7.8612 PRESSURE: 45796500 14.3181 -113.635 66.9596 -113.635 136.939 -25.5713 66.9596 -25.5713 -111.603 GPRESSURE: 45796500 -17.9451 44.605 44.3233 -58.3755 145.793 -39.8422 -10.6222 -207.194 -31.9162 PRESSAVG: 45796500 0.848903 7.42439 -33.2104 7.42439 -46.2393 18.3624 -33.2104 18.3624 15.7991 GPRESSAVG: 45796500 1.37136 7.85107 -34.5517 5.1229 -47.982 18.9495 -32.0959 19.915 18.6369 TIMING: 45796500 CPU: 28237.1, 0.00847115/step Wall: 28237.1, 0.00847115/step, 9.89124 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45796500 1923.0335 10367.8326 6880.7841 92.6168 -68064.2341 -567.1756 0.0000 0.0000 21907.9807 -27459.1621 309.6406 -49367.1428 -27285.9165 309.9018 13.2178 31.9772 310725.8667 -9.8638 -9.3246 LDB: ============= START OF LOAD BALANCING ============== 28240.7 LDB: ============== END OF LOAD BALANCING =============== 28240.7 LDB: =============== DONE WITH MIGRATION ================ 28240.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28241.1 LDB: Largest compute 1114 load 0.041983 is 13.9% of average load 0.301071 LDB: Average compute 0.010274 is 3.4% of average load 0.301071 LDB: TIME 28241.1 LOAD: AVG 0.301071 MAX 0.322292 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28241.1 LOAD: AVG 0.301071 MAX 0.322292 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28241.1 LOAD: AVG 0.301071 MAX 0.317241 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28241.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28241.1 PRESSURE: 45797000 369.074 -393.883 109.366 -393.883 -148.688 146.473 109.366 146.473 323.568 GPRESSURE: 45797000 367.845 -462.67 330.232 -309.958 -86.7007 261.045 212.884 -103.676 315.636 PRESSAVG: 45797000 26.2222 -22.2226 -26.2193 -22.2226 16.5237 18.9993 -26.2193 18.9993 -6.30482 GPRESSAVG: 45797000 26.688 -23.0759 -26.6346 -22.4349 16.7013 17.5267 -27.5113 21.0064 -7.69835 TIMING: 45797000 CPU: 28241.3, 0.00846992/step Wall: 28241.3, 0.00846992/step, 9.88863 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45797000 1864.5619 10336.5734 6888.3531 80.0168 -67881.0973 -529.7740 0.0000 0.0000 21970.4543 -27270.9119 310.5235 -49241.3663 -27102.2723 309.2904 181.3179 198.9269 311565.2830 12.1470 11.8970 PRESSURE: 45797500 246.161 -619.585 211.482 -619.585 -406.724 45.4849 211.482 45.4849 -576.482 GPRESSURE: 45797500 179.483 -636.898 39.1018 -415.935 -198.795 188.769 191.637 16.1656 -576.893 PRESSAVG: 45797500 -54.7478 69.4238 37.4194 69.4238 40.6102 -27.2463 37.4194 -27.2463 -2.55726 GPRESSAVG: 45797500 -56.3885 68.9986 37.3323 69.9811 41.9858 -28.1281 38.6471 -25.5053 -2.75191 TIMING: 45797500 CPU: 28245.5, 0.00848847/step Wall: 28245.5, 0.00848847/step, 9.90911 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45797500 1899.2653 10392.7672 6853.7492 87.6281 -67842.3980 -747.3035 0.0000 0.0000 22048.1211 -27308.1707 311.6213 -49356.2918 -27144.9382 310.4656 -245.6816 -198.7351 310308.4312 -5.5649 -5.7182 PRESSURE: 45798000 613.008 5.36615 9.8587 5.36615 413.286 -182.847 9.8587 -182.847 27.4659 GPRESSURE: 45798000 636.746 -4.95203 -110.584 -102.823 450.858 -279.207 150.634 -318.484 32.7863 PRESSAVG: 45798000 -51.1565 110.257 10.103 110.257 81.4228 -11.2475 10.103 -11.2475 40.3029 GPRESSAVG: 45798000 -48.574 110.56 9.38937 113.215 79.6083 -10.8488 10.4166 -10.4469 40.6493 TIMING: 45798000 CPU: 28249.8, 0.00852445/step Wall: 28249.8, 0.00852445/step, 9.94993 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45798000 1869.4121 10379.3898 6854.3864 82.3680 -68062.9555 -410.2872 0.0000 0.0000 21883.7982 -27403.8881 309.2988 -49287.6863 -27229.6071 311.6609 351.2534 373.4634 311047.4882 23.5231 23.8945 LDB: ============= START OF LOAD BALANCING ============== 28254.3 LDB: ============== END OF LOAD BALANCING =============== 28254.3 LDB: =============== DONE WITH MIGRATION ================ 28254.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28254.7 LDB: Largest compute 87 load 0.041482 is 13.8% of average load 0.300247 LDB: Average compute 0.010233 is 3.4% of average load 0.300247 LDB: TIME 28254.7 LOAD: AVG 0.300247 MAX 0.327475 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28254.7 LOAD: AVG 0.300247 MAX 0.327475 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28254.7 LOAD: AVG 0.300247 MAX 0.316442 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28254.7 LDB: =============== DONE WITH MIGRATION ================ 28254.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45798500 -545.427 129.407 323.605 129.407 228.997 114.222 323.605 114.222 -220.831 GPRESSURE: 45798500 -361.318 47.2185 277.699 213.079 108.22 3.227 195.347 190.415 -198.889 PRESSAVG: 45798500 -64.2194 58.5416 10.8443 58.5416 71.5211 26.69 10.8443 26.69 14.2845 GPRESSAVG: 45798500 -63.9694 57.8984 10.7093 57.6547 69.5645 29.4222 9.74224 26.1078 11.9629 TIMING: 45798500 CPU: 28254.1, 0.00854004/step Wall: 28254.1, 0.00854004/step, 9.96694 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45798500 1885.6686 10511.4980 6846.4961 88.1600 -67585.9534 -777.5610 0.0000 0.0000 21891.5042 -27140.1875 309.4077 -49031.6917 -26968.9590 310.6519 -179.0872 -150.6624 311464.0146 7.1954 5.8527 PRESSURE: 45799000 212.071 72.7914 85.1719 72.7914 338.817 188.885 85.1719 188.885 353.681 GPRESSURE: 45799000 266.567 113.855 154.5 115 358.354 110.007 -114.3 179.426 315.727 PRESSAVG: 45799000 35.592 14.3758 38.3568 14.3758 -4.11564 24.791 38.3568 24.791 19.447 GPRESSAVG: 45799000 36.1714 16.7175 40.5664 15.3568 -3.59152 24.9797 35.6965 25.3048 18.9943 TIMING: 45799000 CPU: 28258.3, 0.00847221/step Wall: 28258.3, 0.00847221/step, 9.8866 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45799000 1876.5961 10381.1593 6829.5937 79.1059 -67662.8432 -552.6629 0.0000 0.0000 21957.3722 -27091.6789 310.3386 -49049.0511 -26923.6347 310.5684 301.5232 313.5491 311761.6557 16.9745 17.1914 PRESSURE: 45799500 70.6033 -130.881 -144.845 -130.881 -220.352 -188.886 -144.845 -188.886 318.358 GPRESSURE: 45799500 -42.7218 -117.058 -304.098 -74.5381 -110.984 -200.363 -202.577 -30.8071 332.09 PRESSAVG: 45799500 -17.3441 -7.31301 16.932 -7.31301 -10.3043 -9.80865 16.932 -9.80865 5.55553 GPRESSAVG: 45799500 -14.6393 -10.0454 14.7808 -9.04551 -11.3674 -8.92707 19.5561 -12.9605 5.23813 TIMING: 45799500 CPU: 28262.5, 0.00841998/step Wall: 28262.5, 0.00841998/step, 9.82448 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45799500 1986.7453 10399.3712 6917.0129 78.4721 -67964.0551 -582.8529 0.0000 0.0000 22105.3495 -27059.9571 312.4301 -49165.3065 -26890.4492 309.9821 56.2030 59.4614 310091.9452 -7.3643 -6.9229 LDB: ============= START OF LOAD BALANCING ============== 28267.9 LDB: ============== END OF LOAD BALANCING =============== 28267.9 LDB: =============== DONE WITH MIGRATION ================ 28267.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28268.2 LDB: Largest compute 1400 load 0.041613 is 13.9% of average load 0.300302 LDB: Average compute 0.010224 is 3.4% of average load 0.300302 LDB: TIME 28268.2 LOAD: AVG 0.300302 MAX 0.323709 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28268.2 LOAD: AVG 0.300302 MAX 0.323709 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28268.2 LOAD: AVG 0.300302 MAX 0.316611 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28268.2 LDB: =============== DONE WITH MIGRATION ================ 28268.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45800000 400.766 138.718 183.198 138.718 -34.6927 557.823 183.198 557.823 498.031 GPRESSURE: 45800000 411.943 -23.6833 67.7517 -0.597128 37.1093 576.778 114.532 588.073 472.404 PRESSAVG: 45800000 14.7145 37.7644 -8.72426 37.7644 -20.4372 5.28199 -8.72426 5.28199 -0.578608 GPRESSAVG: 45800000 14.3911 37.9121 -7.47026 39.1917 -21.1453 3.10242 -11.4059 4.02883 -1.05114 TIMING: 45800000 CPU: 28266.8, 0.00849219/step Wall: 28266.8, 0.00849219/step, 9.90755 hours remaining, 3875.109375 MB of memory 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 1847.7578 10326.1781 6837.8644 84.7803 -68050.2239 -351.9774 0.0000 0.0000 21803.4913 -27502.1293 308.1637 -49305.6206 -27331.0143 310.6627 288.0350 307.1523 310687.9321 -2.1004 -2.6018 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45800000 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: 45800500 -565.43 269.979 -208.578 269.979 -524.221 -335.448 -208.578 -335.448 139.487 GPRESSURE: 45800500 -606.086 105.02 -213.904 82.1677 -411.24 -408.22 -136.109 -141.92 77.6441 PRESSAVG: 45800500 38.7946 16.5657 -66.5438 16.5657 -46.4181 -22.9223 -66.5438 -22.9223 -4.41483 GPRESSAVG: 45800500 37.33 14.9289 -67.3077 16.8848 -46.9118 -21.9314 -68.6401 -22.8193 -2.96623 TIMING: 45800500 CPU: 28271, 0.00844187/step Wall: 28271, 0.00844187/step, 9.84768 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45800500 1835.7274 10447.4297 6897.6106 85.6870 -67759.7135 -743.8670 0.0000 0.0000 21932.6316 -27304.4943 309.9890 -49237.1259 -27130.8766 308.9860 -316.7215 -313.2274 310935.5211 -4.0128 -4.1827 PRESSURE: 45801000 -355.53 -125.658 -90.6389 -125.658 79.2289 -286.233 -90.6389 -286.233 -38.8062 GPRESSURE: 45801000 -386.184 68.0025 -115.788 -153.337 213.848 -174.12 -35.9386 -261.435 -148.47 PRESSAVG: 45801000 17.2024 5.63513 -3.25774 5.63513 -14.475 12.5919 -3.25774 12.5919 -10.3015 GPRESSAVG: 45801000 17.0208 3.32031 -3.34058 5.53631 -11.6973 10.6781 -1.43357 9.59815 -11.1948 TIMING: 45801000 CPU: 28275.2, 0.00840448/step Wall: 28275.2, 0.00840448/step, 9.80289 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45801000 1855.0141 10387.6069 6822.3961 76.9659 -67578.6254 -850.6776 0.0000 0.0000 21803.9270 -27483.3929 308.1699 -49287.3199 -27317.9864 309.4716 -105.0359 -106.9354 310246.5263 -2.5247 -1.9571 PRESSURE: 45801500 -278.056 -7.30582 153.675 -7.30582 -523.378 -220.311 153.675 -220.311 597.412 GPRESSURE: 45801500 -228.726 0.595986 18.8674 67.7165 -296.378 -91.9196 179.582 -73.9626 398.057 PRESSAVG: 45801500 -51.7336 23.8022 41.8233 23.8022 -6.89476 -51.3114 41.8233 -51.3114 5.63616 GPRESSAVG: 45801500 -51.8643 22.26 42.6744 24.5207 -6.71541 -49.8482 42.3608 -50.4953 6.89914 TIMING: 45801500 CPU: 28279.4, 0.00845294/step Wall: 28279.4, 0.00845294/step, 9.85824 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45801500 1884.8429 10351.8184 6823.6309 80.8668 -67837.1695 -596.7874 0.0000 0.0000 21756.5437 -27536.2541 307.5002 -49292.7978 -27371.6628 308.1781 -68.0071 -42.3490 310281.6511 -17.6641 -17.2269 LDB: ============= START OF LOAD BALANCING ============== 28281.4 LDB: ============== END OF LOAD BALANCING =============== 28281.4 LDB: =============== DONE WITH MIGRATION ================ 28281.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28281.7 LDB: Largest compute 2891 load 0.041380 is 13.7% of average load 0.301147 LDB: Average compute 0.010250 is 3.4% of average load 0.301147 LDB: TIME 28281.7 LOAD: AVG 0.301147 MAX 0.325704 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28281.7 LOAD: AVG 0.301147 MAX 0.325704 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28281.7 LOAD: AVG 0.301147 MAX 0.317654 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28281.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28281.7 PRESSURE: 45802000 782.717 43.0401 -83.376 43.0401 227.291 72.9287 -83.376 72.9287 210.534 GPRESSURE: 45802000 764.425 125.705 -15.4302 33.452 131.16 135.685 20.4706 184.71 337.9 PRESSAVG: 45802000 17.8777 9.31596 -7.78748 9.31596 -3.89747 -18.9075 -7.78748 -18.9075 25.8676 GPRESSAVG: 45802000 17.4382 11.3827 -10.0771 9.07193 -3.97413 -19.7438 -8.91925 -20.0853 24.5891 TIMING: 45802000 CPU: 28283.7, 0.00851461/step Wall: 28283.7, 0.00851461/step, 9.92898 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45802000 1858.8333 10385.4135 6890.7036 82.2032 -67972.7646 -524.8684 0.0000 0.0000 21637.5937 -27642.8856 305.8190 -49280.4793 -27466.1807 308.3695 406.8473 411.1618 310590.8946 13.2826 12.6844 PRESSURE: 45802500 -76.3855 -80.0718 -614.984 -80.0718 251.553 -210.662 -614.984 -210.662 59.8912 GPRESSURE: 45802500 -99.8286 2.29545 -486.928 -1.79573 436.835 -139.566 -563.516 -33.2692 -102.221 PRESSAVG: 45802500 -39.6512 19.0775 25.577 19.0775 5.52796 -10.5122 25.577 -10.5122 -7.91804 GPRESSAVG: 45802500 -40.4137 18.2121 27.7381 18.7371 5.67079 -11.4911 23.3653 -10.1469 -7.72014 TIMING: 45802500 CPU: 28287.9, 0.00848157/step Wall: 28287.9, 0.00848156/step, 9.88927 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45802500 1883.9235 10310.7816 6832.6741 90.0610 -67790.7587 -772.3752 0.0000 0.0000 21783.9742 -27661.7194 307.8879 -49445.6936 -27500.5516 308.4032 78.3528 78.2618 311207.1363 -14.0138 -14.1544 PRESSURE: 45803000 -150.495 129.969 339.334 129.969 135.228 80.9826 339.334 80.9826 -37.8364 GPRESSURE: 45803000 -47.4974 259.79 386.297 145.852 178.229 -89.3367 267.424 -5.68366 -103.278 PRESSAVG: 45803000 28.3422 51.4844 -47.3816 51.4844 16.371 12.7735 -47.3816 12.7735 19.9684 GPRESSAVG: 45803000 28.7027 49.9767 -48.8088 52.036 16.6533 11.3018 -50.4416 13.5643 20.3619 TIMING: 45803000 CPU: 28292.1, 0.00848223/step Wall: 28292.1, 0.00848223/step, 9.88887 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45803000 1881.0984 10305.4419 6833.7987 82.8761 -67716.3212 -532.5744 0.0000 0.0000 21943.6393 -27202.0412 310.1445 -49145.6805 -27024.6959 309.8013 -17.7013 9.1513 310972.4466 21.5606 21.9060 LDB: ============= START OF LOAD BALANCING ============== 28295 LDB: ============== END OF LOAD BALANCING =============== 28295 LDB: =============== DONE WITH MIGRATION ================ 28295 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28295.3 LDB: Largest compute 3195 load 0.040832 is 13.6% of average load 0.299504 LDB: Average compute 0.010243 is 3.4% of average load 0.299504 LDB: TIME 28295.3 LOAD: AVG 0.299504 MAX 0.326028 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28295.3 LOAD: AVG 0.299504 MAX 0.326028 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28295.3 LOAD: AVG 0.299504 MAX 0.315871 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28295.3 LDB: =============== DONE WITH MIGRATION ================ 28295.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45803500 -462.339 244.643 -108.792 244.643 -59.3603 3.72646 -108.792 3.72646 370.026 GPRESSURE: 45803500 -644.048 19.4429 -37.3342 208.816 22.812 4.36035 -176.719 38.4927 430.109 PRESSAVG: 45803500 72.831 50.017 -20.7106 50.017 -25.0602 -27.632 -20.7106 -27.632 -7.75958 GPRESSAVG: 45803500 74.2147 51.7161 -18.232 50.5216 -25.0999 -26.8624 -19.6793 -28.2171 -9.96875 TIMING: 45803500 CPU: 28296.4, 0.0084878/step Wall: 28296.4, 0.0084878/step, 9.89418 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45803500 1875.4458 10290.5026 6867.5833 91.8016 -67808.0352 -524.1734 0.0000 0.0000 22101.3402 -27105.5352 312.3734 -49206.8754 -26926.8062 310.8620 -50.5578 -63.7090 310660.6422 13.3371 13.0487 PRESSURE: 45804000 442.819 -204.263 248.659 -204.263 780.389 288.348 248.659 288.348 570.926 GPRESSURE: 45804000 514.322 -305.644 89.9165 25.0258 791.114 165.42 266.794 67.7337 542.733 PRESSAVG: 45804000 -30.1279 -13.9835 -6.48986 -13.9835 -12.9067 36.5113 -6.48986 36.5113 -11.1068 GPRESSAVG: 45804000 -32.567 -12.2548 -7.20602 -14.9641 -9.58983 36.9594 -2.7652 35.8434 -10.5049 TIMING: 45804000 CPU: 28300.6, 0.00848114/step Wall: 28300.6, 0.00848114/step, 9.88524 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45804000 1876.9430 10332.7552 6859.2053 88.7105 -67837.7468 -513.6953 0.0000 0.0000 22078.3355 -27115.4925 312.0483 -49193.8280 -26942.2549 310.2207 598.0446 616.0563 309844.8237 -18.0471 -17.5539 PRESSURE: 45804500 664.467 106.703 -185.936 106.703 177.137 190.161 -185.936 190.161 334.899 GPRESSURE: 45804500 855.219 15.6788 -46.7851 123.386 27.7256 242.607 -214.756 138.975 348.226 PRESSAVG: 45804500 23.3061 15.259 3.35536 15.259 -11.7718 -2.2195 3.35537 -2.2195 57.9223 GPRESSAVG: 45804500 24.0088 13.7401 4.40222 15.2746 -11.4803 -3.70159 0.67608 -1.70982 59.8782 TIMING: 45804500 CPU: 28304.9, 0.00849361/step Wall: 28304.9, 0.00849361/step, 9.8986 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45804500 1842.5577 10376.7644 6905.6460 72.8397 -67962.6046 -544.6647 0.0000 0.0000 21814.0231 -27495.4382 308.3126 -49309.4613 -27319.4313 310.2463 392.1677 410.3905 309352.7412 23.1522 24.1355 LDB: ============= START OF LOAD BALANCING ============== 28308.5 LDB: ============== END OF LOAD BALANCING =============== 28308.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28308.5 LDB: ============= START OF LOAD BALANCING ============== 28308.9 LDB: Largest compute 1400 load 0.045301 is 15.1% of average load 0.299062 LDB: Average compute 0.010226 is 3.4% of average load 0.299062 LDB: TIME 28308.9 LOAD: AVG 0.299062 MAX 0.324243 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28308.9 LOAD: AVG 0.299062 MAX 0.324243 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28308.9 LOAD: AVG 0.299062 MAX 0.315367 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28308.9 LDB: =============== DONE WITH MIGRATION ================ 28308.9 Info: useSync: 1 useProxySync: 0 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 -429.546 19.1049 -21.1709 19.1049 -226.1 221.145 -21.1709 221.145 -712.719 GPRESSURE: 45805000 -393.867 123.045 -2.60004 -133.123 -280.824 20.1748 45.7677 273.942 -650.411 PRESSAVG: 45805000 1.25936 0.124757 -58.7165 0.124757 -50.2151 95.6657 -58.7165 95.6657 1.30114 GPRESSAVG: 45805000 1.14765 0.543988 -58.8694 1.01252 -50.8145 98.3424 -57.7833 96.6034 1.53141 TIMING: 45805000 CPU: 28309.1, 0.00850372/step Wall: 28309.1, 0.00850371/step, 9.90919 hours remaining, 3875.109375 MB of memory 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 1885.4150 10378.5037 6872.7195 70.7354 -67838.9336 -648.3942 0.0000 0.0000 21905.2860 -27374.6682 309.6025 -49279.9542 -27201.9407 309.1288 -456.1219 -441.7008 311281.8920 -15.8849 -16.0451 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45805000 PRESSURE: 45805500 -11.1952 12.0051 -15.4901 12.0051 198.378 -199.938 -15.4901 -199.938 -213.819 GPRESSURE: 45805500 2.92607 -94.8552 -168.823 59.9988 288.898 -169.816 -71.1886 -37.0054 -216.222 PRESSAVG: 45805500 55.2058 8.05471 4.70389 8.05471 2.07807 -15.2165 4.70389 -15.2165 -31.7081 GPRESSAVG: 45805500 53.5327 9.11038 4.94475 7.10873 3.89798 -16.6054 5.55067 -12.7385 -31.3975 TIMING: 45805500 CPU: 28313.4, 0.00850414/step Wall: 28313.4, 0.00850414/step, 9.90851 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45805500 1905.6854 10379.5042 6808.7482 81.1289 -67869.8603 -596.9059 0.0000 0.0000 21898.0900 -27393.6095 309.5008 -49291.6995 -27230.3834 309.9691 -8.8789 25.2008 310293.0111 8.5253 8.6777 PRESSURE: 45806000 319.383 -425.926 -149.878 -425.926 81.236 148.602 -149.878 148.602 509.005 GPRESSURE: 45806000 330.959 -387.789 23.9506 -245.566 114.861 125.661 -196.224 320.854 478.598 PRESSAVG: 45806000 48.3585 -29.1656 -36.8417 -29.1656 -58.1036 -52.4575 -36.8417 -52.4575 -8.07589 GPRESSAVG: 45806000 51.4123 -28.8955 -36.953 -27.2494 -58.5688 -51.667 -37.5169 -55.004 -9.86204 TIMING: 45806000 CPU: 28317.6, 0.0084207/step Wall: 28317.6, 0.0084207/step, 9.81012 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45806000 1849.3662 10252.4520 6815.8045 69.7705 -67499.6057 -733.6594 0.0000 0.0000 21921.3120 -27324.5598 309.8290 -49245.8718 -27146.4243 309.7700 303.2080 308.1392 310373.0587 -5.9403 -5.6728 LDB: ============= START OF LOAD BALANCING ============== 28322.1 LDB: ============== END OF LOAD BALANCING =============== 28322.1 LDB: =============== DONE WITH MIGRATION ================ 28322.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28322.4 LDB: Largest compute 89 load 0.042463 is 14.1% of average load 0.301418 LDB: Average compute 0.010244 is 3.4% of average load 0.301418 LDB: TIME 28322.4 LOAD: AVG 0.301418 MAX 0.328862 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28322.4 LOAD: AVG 0.301418 MAX 0.328862 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28322.4 LOAD: AVG 0.301418 MAX 0.317614 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28322.4 LDB: =============== DONE WITH MIGRATION ================ 28322.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45806500 14.7095 75.2141 -92.0219 75.2141 355.573 29.7471 -92.0219 29.7471 -219.348 GPRESSURE: 45806500 7.14985 215.231 28.1694 11.4596 396.397 38.7256 -92.8922 333.332 -141.163 PRESSAVG: 45806500 1.30681 -34.7758 -37.8661 -34.7758 12.71 -14.9691 -37.8661 -14.9691 -7.05648 GPRESSAVG: 45806500 2.50642 -34.0138 -36.776 -35.9499 11.8295 -15.582 -38.3071 -14.3408 -7.09824 TIMING: 45806500 CPU: 28321.8, 0.00847125/step Wall: 28321.8, 0.00847125/step, 9.86783 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45806500 1889.0080 10261.5166 6825.0712 91.1663 -67855.7019 -576.8208 0.0000 0.0000 21915.6476 -27450.1131 309.7489 -49365.7607 -27281.7431 309.7469 50.3115 87.4616 311779.7580 2.3201 2.4125 PRESSURE: 45807000 -323.67 23.3335 -6.13357 23.3335 -258.502 257.45 -6.13357 257.45 -454.638 GPRESSURE: 45807000 -330.744 -23.9424 -220.869 98.4811 -159.582 74.3942 78.6824 259.049 -483.646 PRESSAVG: 45807000 31.9636 -13.285 -5.80233 -13.285 -33.6217 1.79085 -5.80233 1.79085 -17.2134 GPRESSAVG: 45807000 30.202 -15.7539 -5.92312 -12.7753 -33.4392 2.79466 -5.95076 1.53406 -15.5179 TIMING: 45807000 CPU: 28326, 0.00842606/step Wall: 28326, 0.00842606/step, 9.81402 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45807000 1872.9355 10342.7444 6879.5694 79.6702 -67851.8696 -606.8743 0.0000 0.0000 21959.2972 -27324.5272 310.3659 -49283.8244 -27151.0917 309.8524 -345.6034 -324.6577 311203.5016 -6.2905 -6.2517 PRESSURE: 45807500 -363.004 122.605 -491.791 122.605 42.7506 97.0628 -491.791 97.0628 -136.326 GPRESSURE: 45807500 -190.818 176.44 -448.515 149.858 -58.8851 41.5825 -252.282 137.466 -83.6719 PRESSAVG: 45807500 -60.8333 -41.9966 -38.9247 -41.9966 62.7604 -9.91716 -38.9247 -9.91716 -7.66504 GPRESSAVG: 45807500 -59.8749 -41.5867 -38.5158 -42.7217 63.2032 -10.4965 -39.9869 -9.88859 -8.15279 TIMING: 45807500 CPU: 28330.3, 0.00842619/step Wall: 28330.3, 0.00842619/step, 9.81301 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45807500 1892.7250 10296.8235 6817.7508 80.8539 -67877.2555 -525.6602 0.0000 0.0000 21776.7895 -27537.9731 307.7863 -49314.7626 -27371.3614 310.0983 -152.1934 -111.1251 311696.7135 -1.9126 -1.6082 LDB: ============= START OF LOAD BALANCING ============== 28335.6 LDB: ============== END OF LOAD BALANCING =============== 28335.6 LDB: =============== DONE WITH MIGRATION ================ 28335.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28335.9 LDB: Largest compute 2961 load 0.043639 is 14.6% of average load 0.299818 LDB: Average compute 0.010224 is 3.4% of average load 0.299818 LDB: TIME 28335.9 LOAD: AVG 0.299818 MAX 0.324243 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28335.9 LOAD: AVG 0.299818 MAX 0.324243 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28335.9 LOAD: AVG 0.299818 MAX 0.316078 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28335.9 LDB: =============== DONE WITH MIGRATION ================ 28335.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45808000 -197.304 -206.219 309.601 -206.219 -506.876 -25.7067 309.601 -25.7067 -278.077 GPRESSURE: 45808000 -208.087 -59.9844 303.235 -325.501 -376.319 -118.354 314.599 73.3694 -345.606 PRESSAVG: 45808000 -31.839 35.0687 14.5679 35.0687 31.4002 -31.4267 14.5679 -31.4267 -1.02323 GPRESSAVG: 45808000 -32.451 35.1351 13.9185 36.4694 33.044 -33.1344 15.5179 -30.7722 -1.70452 TIMING: 45808000 CPU: 28334.5, 0.00844264/step Wall: 28334.5, 0.00844264/step, 9.83098 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45808000 1858.6884 10271.2583 6836.1803 89.4727 -68173.7639 -432.9008 0.0000 0.0000 22062.0822 -27488.9828 311.8186 -49551.0650 -27316.5445 309.0489 -327.4189 -310.0038 311469.4672 -0.4873 -0.3705 PRESSURE: 45808500 233.73 51.5095 -125.87 51.5095 477.066 388.253 -125.87 388.253 532.447 GPRESSURE: 45808500 264.775 164.257 -186.365 144.126 474.295 491.594 -30.8204 357.142 576.187 PRESSAVG: 45808500 4.44713 41.9933 -16.1556 41.9933 -16.2546 -27.5131 -16.1556 -27.5131 -6.77353 GPRESSAVG: 45808500 4.73244 39.4887 -19.2939 43.3784 -16.4805 -24.7133 -17.6806 -28.5782 -5.72043 TIMING: 45808500 CPU: 28338.7, 0.00838834/step Wall: 28338.7, 0.00838834/step, 9.76659 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45808500 1854.6893 10418.9737 6811.3791 92.3116 -67903.3443 -498.7137 0.0000 0.0000 21993.5603 -27231.1440 310.8501 -49224.7043 -27059.2804 310.1284 414.4144 438.4188 311047.7417 -6.1937 -5.8228 PRESSURE: 45809000 261.547 268.655 349.913 268.655 97.5348 -67.6807 349.913 -67.6807 238.993 GPRESSURE: 45809000 297.065 55.4193 237.227 125.939 189.228 -47.3698 138.842 -6.14624 219.64 PRESSAVG: 45809000 -18.2768 -23.2198 21.6798 -23.2198 15.4509 -11.1843 21.6798 -11.1843 13.3362 GPRESSAVG: 45809000 -19.0637 -23.9238 22.5933 -22.2888 14.8882 -12.8253 19.2727 -8.84508 13.921 TIMING: 45809000 CPU: 28342.9, 0.00840281/step Wall: 28342.9, 0.00840281/step, 9.78228 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45809000 1883.7850 10297.1792 6856.6242 83.6571 -67677.5340 -622.8242 0.0000 0.0000 21895.0938 -27284.0188 309.4584 -49179.1126 -27112.3295 310.1562 199.3580 235.3112 311222.2414 3.5034 3.2485 PRESSURE: 45809500 343.468 114.732 -90.7186 114.732 -281.088 -177.161 -90.7186 -177.161 706.741 GPRESSURE: 45809500 368.565 165.134 -64.1197 36.9935 -201.778 -41.0204 -26.9535 -6.87403 702.724 PRESSAVG: 45809500 -3.15745 -48.4459 -15.3384 -48.4459 -47.5763 -25.5764 -15.3384 -25.5764 -9.95731 GPRESSAVG: 45809500 -2.4118 -47.077 -15.9227 -47.8043 -49.6772 -26.0097 -17.2028 -25.8589 -9.76286 TIMING: 45809500 CPU: 28347.1, 0.00837319/step Wall: 28347.1, 0.00837319/step, 9.74662 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45809500 1882.0309 10215.9091 6844.4339 89.3096 -67707.4547 -631.7547 0.0000 0.0000 21801.2256 -27506.3002 308.1317 -49307.5259 -27331.4616 309.9102 256.3737 289.8368 310963.7528 -20.2304 -20.6173 LDB: ============= START OF LOAD BALANCING ============== 28349 LDB: ============== END OF LOAD BALANCING =============== 28349 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28349 LDB: ============= START OF LOAD BALANCING ============== 28349.4 LDB: Largest compute 2961 load 0.043043 is 14.3% of average load 0.300553 LDB: Average compute 0.010242 is 3.4% of average load 0.300553 LDB: TIME 28349.4 LOAD: AVG 0.300553 MAX 0.320465 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28349.4 LOAD: AVG 0.300553 MAX 0.320465 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28349.4 LOAD: AVG 0.300553 MAX 0.316519 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28349.4 LDB: =============== DONE WITH MIGRATION ================ 28349.4 Info: useSync: 1 useProxySync: 0 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 -72.9551 86.1769 394.793 86.1769 233.997 -171.907 394.793 -171.907 -150.435 GPRESSURE: 45810000 -93.9303 -52.3321 288.429 -36.1785 234.552 -164.395 542.516 -112.068 -10.1503 PRESSAVG: 45810000 -33.1958 2.91236 -20.2196 2.91236 41.8637 -20.6162 -20.2196 -20.6162 11.2451 GPRESSAVG: 45810000 -32.992 2.63595 -21.0498 1.97997 41.5459 -19.9358 -18.4291 -20.074 12.5304 TIMING: 45810000 CPU: 28351.3, 0.00847209/step Wall: 28351.3, 0.00847209/step, 9.86058 hours remaining, 3875.109375 MB of memory 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 1832.6692 10360.4980 6848.8905 96.0833 -67925.8191 -628.9186 0.0000 0.0000 21879.0212 -27537.5755 309.2313 -49416.5967 -27367.2398 308.0444 3.5354 43.4904 310519.4249 6.6377 7.0281 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45810000 PRESSURE: 45810500 -280.761 -164.163 31.2837 -164.163 -395.83 148.04 31.2837 148.04 -419.636 GPRESSURE: 45810500 -210.441 -168.529 -98.6643 -55.8032 -485.326 -48.3851 -183.926 85.4674 -323.652 PRESSAVG: 45810500 -63.0179 -12.1966 23.9509 -12.1966 14.9165 -17.6193 23.9509 -17.6193 -1.79923 GPRESSAVG: 45810500 -65.2388 -12.5869 24.115 -11.3488 13.9617 -17.8086 23.4655 -17.4833 -2.05381 TIMING: 45810500 CPU: 28355.5, 0.00845259/step Wall: 28355.5, 0.00845259/step, 9.8367 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45810500 1893.9157 10331.9875 6793.1142 86.9041 -67626.1534 -743.5447 0.0000 0.0000 21837.1005 -27426.6760 308.6388 -49263.7765 -27242.8111 309.2148 -365.4091 -339.8065 310089.5814 -16.6335 -17.7770 PRESSURE: 45811000 -209.219 -288.835 -221.585 -288.835 18.6464 -6.43197 -221.585 -6.43197 -97.5982 GPRESSURE: 45811000 -278.786 -294.398 -254.595 -363.299 3.40585 -0.21534 -309.262 50.9052 84.5686 PRESSAVG: 45811000 -26.6436 24.1543 14.2605 24.1543 -1.60106 -34.43 14.2605 -34.43 12.4878 GPRESSAVG: 45811000 -27.4016 23.4331 15.6969 24.0821 -2.4879 -34.3905 13.8156 -34.1194 13.0577 TIMING: 45811000 CPU: 28359.7, 0.00845773/step Wall: 28359.7, 0.00845773/step, 9.84151 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45811000 1832.5696 10330.2352 6882.7221 78.1293 -67972.2589 -630.5623 0.0000 0.0000 21979.3473 -27499.8178 310.6492 -49479.1651 -27320.3968 309.7300 -96.0569 -63.6040 309879.1628 -5.2523 -5.6106 LDB: ============= START OF LOAD BALANCING ============== 28362.6 LDB: ============== END OF LOAD BALANCING =============== 28362.6 LDB: =============== DONE WITH MIGRATION ================ 28362.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28362.9 LDB: Largest compute 278 load 0.042853 is 14.3% of average load 0.300014 LDB: Average compute 0.010233 is 3.4% of average load 0.300014 LDB: TIME 28362.9 LOAD: AVG 0.300014 MAX 0.319712 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28362.9 LOAD: AVG 0.300014 MAX 0.319712 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28362.9 LOAD: AVG 0.300014 MAX 0.316104 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28362.9 LDB: =============== DONE WITH MIGRATION ================ 28362.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45811500 52.5723 171.942 379.158 171.942 -157.72 11.8129 379.158 11.8129 -352.555 GPRESSURE: 45811500 100.429 251.032 181.813 167.455 -231.315 -138.223 455.895 -4.23426 -255.812 PRESSAVG: 45811500 -16.2145 -0.33281 -19.0467 -0.33281 44.8106 -22.4986 -19.0467 -22.4986 -3.58311 GPRESSAVG: 45811500 -16.0641 -0.342587 -20.8031 -0.177658 45.9056 -20.7437 -18.7509 -21.5929 -2.3134 TIMING: 45811500 CPU: 28363.9, 0.00840289/step Wall: 28363.9, 0.00840289/step, 9.77653 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45811500 1838.7493 10432.9865 6858.2668 85.8912 -67663.9693 -580.0679 0.0000 0.0000 21890.1887 -27137.9547 309.3891 -49028.1434 -26969.8270 309.3638 -152.5678 -128.8991 312359.0162 8.3377 9.1760 PRESSURE: 45812000 -474.766 -63.7077 119.79 -63.7077 -531.514 -113.641 119.79 -113.641 -385.831 GPRESSURE: 45812000 -603.887 -177.231 18.7433 -83.4251 -479.621 -242.817 31.6577 -169.699 -337.265 PRESSAVG: 45812000 -74.0099 33.9054 -60.6833 33.9054 47.2079 -72.2661 -60.6833 -72.2661 -0.271959 GPRESSAVG: 45812000 -74.6609 33.4084 -60.5029 33.5419 48.5577 -71.1695 -61.1871 -70.862 -1.22052 TIMING: 45812000 CPU: 28368.2, 0.0084592/step Wall: 28368.2, 0.0084592/step, 9.84087 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45812000 1868.4213 10497.2204 6860.4414 87.6112 -67710.9618 -575.5123 0.0000 0.0000 21728.1527 -27244.6270 307.0989 -48972.7797 -27075.0725 310.3385 -464.0373 -473.5913 312194.2711 -9.0247 -9.1079 PRESSURE: 45812500 -329.299 -143.184 -230.488 -143.184 -619.163 73.6653 -230.488 73.6653 -385.34 GPRESSURE: 45812500 -323.554 43.2433 -186.486 -198.065 -564.53 28.5684 -249.791 -114.206 -412.28 PRESSAVG: 45812500 -6.33123 -15.7996 49.2448 -15.7996 -4.66475 -37.7405 49.2448 -37.7405 -15.499 GPRESSAVG: 45812500 -7.53616 -17.7155 49.1113 -12.9967 -5.82691 -38.2125 49.0891 -38.7469 -15.0675 TIMING: 45812500 CPU: 28372.4, 0.00843139/step Wall: 28372.4, 0.00843139/step, 9.80735 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45812500 1893.8789 10349.3178 6925.0674 84.1692 -67767.0494 -811.7447 0.0000 0.0000 21870.8941 -27455.4668 309.1164 -49326.3608 -27294.2171 308.4982 -444.6009 -433.4545 311173.4864 -8.8316 -9.4768 LDB: ============= START OF LOAD BALANCING ============== 28376 LDB: ============== END OF LOAD BALANCING =============== 28376 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28376 LDB: ============= START OF LOAD BALANCING ============== 28376.4 LDB: Largest compute 1400 load 0.041952 is 13.9% of average load 0.300934 LDB: Average compute 0.010268 is 3.4% of average load 0.300934 LDB: TIME 28376.4 LOAD: AVG 0.300934 MAX 0.328889 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28376.4 LOAD: AVG 0.300934 MAX 0.328889 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28376.4 LOAD: AVG 0.300934 MAX 0.317305 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28376.4 LDB: =============== DONE WITH MIGRATION ================ 28376.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45813000 -412.748 -27.5343 107.56 -27.5343 -131.093 205.711 107.56 205.711 -64.9709 GPRESSURE: 45813000 -250.235 178.177 141.976 -64.248 -14.4249 285.859 112.928 84.6268 -199.251 PRESSAVG: 45813000 -20.3248 15.6853 22.6265 15.6853 -14.5678 -53.2276 22.6265 -53.2276 -17.1523 GPRESSAVG: 45813000 -20.2763 17.702 24.1251 14.5447 -12.1691 -51.68 23.037 -54.1983 -17.8766 TIMING: 45813000 CPU: 28376.6, 0.00844246/step Wall: 28376.6, 0.00844246/step, 9.81905 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45813000 1831.5825 10371.9738 6875.2573 86.5446 -67631.0730 -706.0561 0.0000 0.0000 22036.7012 -27135.0698 311.4599 -49171.7709 -26965.3264 309.4415 -202.9372 -154.6371 311742.9308 -17.3483 -16.7740 PRESSURE: 45813500 411.678 -0.769769 221.434 -0.769769 313.755 -213.658 221.434 -213.658 -129.025 GPRESSURE: 45813500 405.11 -21.8507 184.518 -193.868 338.837 -241.373 109.278 -180.141 -182.348 PRESSAVG: 45813500 -44.1894 -18.2372 -6.78769 -18.2372 69.4357 20.4377 -6.78769 20.4377 3.35478 GPRESSAVG: 45813500 -43.6745 -17.5184 -7.74518 -18.3494 67.901 19.1605 -6.09252 20.8124 3.71143 TIMING: 45813500 CPU: 28380.8, 0.00843153/step Wall: 28380.8, 0.00843153/step, 9.80517 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45813500 1860.4307 10436.0011 6831.0720 94.0735 -67808.8727 -466.3537 0.0000 0.0000 21970.2201 -27083.4289 310.5202 -49053.6490 -26911.4586 311.2105 198.8025 187.1996 310463.8228 9.5337 9.3126 PRESSURE: 45814000 -217.333 -117.873 74.8278 -117.873 -87.8634 -27.3411 74.8278 -27.3411 -558.738 GPRESSURE: 45814000 -134.22 -85.9259 145.126 -189.9 -2.23502 55.947 -90.1874 -94.0584 -666.476 PRESSAVG: 45814000 -4.35986 20.2744 -64.3327 20.2744 -4.61312 -9.42893 -64.3327 -9.42893 9.82095 GPRESSAVG: 45814000 -2.86641 18.7912 -64.0948 20.6266 -4.57443 -9.37362 -65.5276 -10.5113 9.4069 TIMING: 45814000 CPU: 28385, 0.00840927/step Wall: 28385, 0.00840927/step, 9.77811 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45814000 1894.5146 10329.0971 6873.4099 84.3592 -67490.8519 -737.5366 0.0000 0.0000 21930.6700 -27116.3377 309.9612 -49047.0078 -26949.5788 310.7942 -287.9783 -267.6437 311882.7568 0.2827 0.6554 LDB: ============= START OF LOAD BALANCING ============== 28389.5 LDB: ============== END OF LOAD BALANCING =============== 28389.5 LDB: =============== DONE WITH MIGRATION ================ 28389.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28389.9 LDB: Largest compute 2961 load 0.042937 is 14.3% of average load 0.300272 LDB: Average compute 0.010247 is 3.4% of average load 0.300272 LDB: TIME 28389.9 LOAD: AVG 0.300272 MAX 0.333552 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28389.9 LOAD: AVG 0.300272 MAX 0.333552 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28389.9 LOAD: AVG 0.300272 MAX 0.316418 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28389.9 LDB: =============== DONE WITH MIGRATION ================ 28389.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45814500 -249.63 -251.413 164.363 -251.413 -78.4564 338.43 164.363 338.43 -751.147 GPRESSURE: 45814500 -236.026 -203.413 107.326 -391.704 -123.04 441.035 233.14 399.035 -695.26 PRESSAVG: 45814500 -0.852024 -41.8933 23.1951 -41.8933 32.4409 25.7528 23.1951 25.7528 -14.1441 GPRESSAVG: 45814500 -0.303707 -40.8451 22.6369 -40.9943 32.3612 23.4003 24.6323 25.9507 -15.1349 TIMING: 45814500 CPU: 28389.3, 0.00844535/step Wall: 28389.3, 0.00844535/step, 9.8189 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45814500 1873.3411 10383.6184 6894.8896 75.2843 -67631.0602 -715.6408 0.0000 0.0000 21831.1489 -27288.4187 308.5546 -49119.5676 -27116.4164 310.5802 -359.7446 -351.4424 310289.6513 5.8149 5.6409 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 -182.921 126.177 47.9137 126.177 -419.714 -86.7163 47.9137 -86.7163 951.14 GPRESSURE: 45815000 -34.9792 197 -93.1664 109.277 -325.422 -49.5264 269.124 66.3895 760.961 PRESSAVG: 45815000 60.3462 -3.81644 -4.09678 -3.81644 -43.5442 15.4623 -4.09678 15.4623 -15.2702 GPRESSAVG: 45815000 58.2899 -4.03465 -4.7495 -0.95414 -43.2893 16.0688 -6.3285 16.8309 -15.1182 TIMING: 45815000 CPU: 28393.5, 0.008569/step Wall: 28393.5, 0.008569/step, 9.96146 hours remaining, 3875.109375 MB of memory 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 1840.3526 10330.4384 6904.0733 92.8436 -67737.5850 -540.5710 0.0000 0.0000 21917.8079 -27192.6401 309.7795 -49110.4481 -27025.9181 310.4629 116.1684 133.5200 311486.7793 0.5106 -0.0392 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45815000 PRESSURE: 45815500 456.548 -104.118 147.365 -104.118 246.706 292.306 147.365 292.306 -211.484 GPRESSURE: 45815500 355.127 -182.158 124.005 74.4107 258.834 262.016 192.129 273.109 -131.191 PRESSAVG: 45815500 -10.9175 -16.3896 -35.5104 -16.3896 30.5116 -5.93383 -35.5104 -5.93383 -18.37 GPRESSAVG: 45815500 -10.3436 -17.2761 -36.891 -20.7089 29.2213 -7.96183 -35.5224 -7.87032 -18.2853 TIMING: 45815500 CPU: 28397.8, 0.00855718/step Wall: 28397.8, 0.00855718/step, 9.94653 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45815500 1855.5882 10270.9279 6933.3971 81.1180 -67472.3676 -831.5499 0.0000 0.0000 21997.9354 -27164.9511 310.9120 -49162.8864 -26981.4126 309.7393 163.9232 160.9231 309431.3527 0.4080 0.1975 LDB: ============= START OF LOAD BALANCING ============== 28403.2 LDB: ============== END OF LOAD BALANCING =============== 28403.2 LDB: =============== DONE WITH MIGRATION ================ 28403.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28403.5 LDB: Largest compute 128 load 0.042245 is 14.1% of average load 0.300314 LDB: Average compute 0.010259 is 3.4% of average load 0.300314 LDB: TIME 28403.5 LOAD: AVG 0.300314 MAX 0.329666 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28403.5 LOAD: AVG 0.300314 MAX 0.329666 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28403.5 LOAD: AVG 0.300314 MAX 0.316792 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28403.5 LDB: =============== DONE WITH MIGRATION ================ 28403.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45816000 -378.246 -205.553 28.5337 -205.553 47.619 115.994 28.5337 115.994 3.08423 GPRESSURE: 45816000 -369.704 30.9995 -19.9507 -274.265 113.42 63.2154 154.605 23.0549 -52.5951 PRESSAVG: 45816000 13.4729 -53.7012 -6.56684 -53.7012 46.5499 -25.7938 -6.56684 -25.7938 28.2636 GPRESSAVG: 45816000 11.1529 -52.85 -4.42221 -51.7352 48.439 -27.1621 -7.31904 -25.8091 29.1987 TIMING: 45816000 CPU: 28402.1, 0.00846727/step Wall: 28402.1, 0.00846727/step, 9.84085 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45816000 1868.3884 10266.5771 6825.2903 82.1397 -67702.9280 -634.2890 0.0000 0.0000 21958.3618 -27336.4597 310.3526 -49294.8215 -27168.5255 309.8504 -109.1809 -102.9598 309912.2784 29.4288 29.5968 PRESSURE: 45816500 -376.588 -61.1395 -184.284 -61.1395 -178.675 -118.223 -184.284 -118.223 -545.259 GPRESSURE: 45816500 -319.859 -167.858 -15.1449 -84.8516 -367.79 -107.861 -172.083 -115.177 -462.008 PRESSAVG: 45816500 -18.8136 -10.6334 -94.3434 -10.6334 -10.3965 -40.747 -94.3434 -40.747 -26.793 GPRESSAVG: 45816500 -17.6583 -8.58886 -92.8941 -10.9207 -11.8367 -38.79 -98.2597 -41.0511 -26.5275 TIMING: 45816500 CPU: 28406.3, 0.00840583/step Wall: 28406.3, 0.00840583/step, 9.76827 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45816500 1872.9320 10439.9928 6815.2400 84.2026 -67806.6445 -634.7004 0.0000 0.0000 21920.1994 -27308.7782 309.8133 -49228.9775 -27141.7114 310.3128 -366.8405 -383.2191 311556.0943 -18.6677 -18.6741 PRESSURE: 45817000 -69.0709 -122.474 -7.1929 -122.474 -276.877 -56.6598 -7.1929 -56.6598 -835.542 GPRESSURE: 45817000 -17.5988 3.80925 -195.908 -91.6603 -262.685 -141.36 79.1113 -170.501 -800.209 PRESSAVG: 45817000 36.4279 -20.6608 -55.7226 -20.6608 0.669544 -42.2848 -55.7226 -42.2848 4.79416 GPRESSAVG: 45817000 34.7491 -21.1815 -56.3898 -18.3341 0.776042 -44.6294 -57.0812 -42.5804 4.4931 TIMING: 45817000 CPU: 28410.5, 0.00849073/step Wall: 28410.5, 0.00849073/step, 9.86575 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45817000 1826.3039 10244.7774 6851.9012 81.8316 -67744.8923 -753.9235 0.0000 0.0000 22119.5607 -27374.4409 312.6310 -49494.0017 -27197.6775 309.9173 -393.8300 -360.1643 309874.7855 13.9639 13.3394 PRESSURE: 45817500 -584.861 -34.3558 -481.623 -34.3558 250.722 334.946 -481.623 334.946 261.406 GPRESSURE: 45817500 -443.957 -70.8816 -539.989 127.293 145.026 447.066 -387.433 162.114 293.738 PRESSAVG: 45817500 -20.1053 -41.0183 27.1943 -41.0183 -10.0523 -3.726 27.1943 -3.726 -16.8439 GPRESSAVG: 45817500 -17.9405 -42.1485 26.3093 -39.6994 -10.9949 -1.69422 26.8736 -5.41053 -17.2841 TIMING: 45817500 CPU: 28414.7, 0.00846294/step Wall: 28414.7, 0.00846294/step, 9.83229 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45817500 1870.8628 10314.7534 6884.3872 81.6849 -67685.2784 -689.5381 0.0000 0.0000 21768.8223 -27454.3059 307.6737 -49223.1282 -27288.0795 309.9856 -24.2442 -1.7308 309857.5983 -15.6671 -15.4065 LDB: ============= START OF LOAD BALANCING ============== 28416.7 LDB: ============== END OF LOAD BALANCING =============== 28416.7 LDB: =============== DONE WITH MIGRATION ================ 28416.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28417 LDB: Largest compute 140 load 0.045189 is 15.0% of average load 0.301656 LDB: Average compute 0.010282 is 3.4% of average load 0.301656 LDB: TIME 28417 LOAD: AVG 0.301656 MAX 0.328802 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28417.1 LOAD: AVG 0.301656 MAX 0.328802 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28417.1 LOAD: AVG 0.301656 MAX 0.318242 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28417.1 LDB: =============== DONE WITH MIGRATION ================ 28417.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45818000 -457.745 100.097 -234.906 100.097 152.824 -290.694 -234.906 -290.694 155.97 GPRESSURE: 45818000 -243.375 -26.5649 -213.957 35.6121 210.538 -37.2218 -145.401 -432.805 -7.1065 PRESSAVG: 45818000 -6.25638 23.9268 0.0280409 23.9268 24.5739 -79.9112 0.0280409 -79.9112 -3.71757 GPRESSAVG: 45818000 -7.70513 22.9653 -2.35717 22.7663 24.5487 -80.3129 3.81619 -79.5569 -4.73709 TIMING: 45818000 CPU: 28419, 0.00848391/step Wall: 28419, 0.00848391/step, 9.85548 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45818000 1860.0213 10346.1989 6845.2887 77.4977 -67575.8328 -734.0412 0.0000 0.0000 21791.0131 -27389.8543 307.9874 -49180.8674 -27220.1414 309.0468 -49.6506 -13.3143 310582.0083 4.8667 4.0355 PRESSURE: 45818500 270.683 -333.559 223.673 -333.559 296.117 -83.9913 223.673 -83.9913 -59.2888 GPRESSURE: 45818500 298.673 -310.733 31.334 -108.776 312.923 3.33079 246.271 54.4997 -4.03735 PRESSAVG: 45818500 -13.3159 -7.43676 -31.5823 -7.43676 29.9368 -28.5825 -31.5823 -28.5825 -9.45053 GPRESSAVG: 45818500 -13.3362 -7.12808 -29.4609 -4.19182 28.7783 -30.3658 -30.8157 -31.407 -8.0152 TIMING: 45818500 CPU: 28423.2, 0.00843175/step Wall: 28423.2, 0.00843175/step, 9.79372 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45818500 1871.9491 10350.2434 6889.7413 86.8102 -67776.7094 -493.2383 0.0000 0.0000 21970.0157 -27101.1879 310.5173 -49071.2036 -26939.9366 309.8975 169.1704 202.5194 310926.7050 2.3901 2.4756 PRESSURE: 45819000 -174.227 -479.79 -311.867 -479.79 390.744 -186.477 -311.867 -186.477 377.8 GPRESSURE: 45819000 -157.99 -195.592 -98.1026 -393.537 421.874 -299.382 -275.782 67.0457 426.815 PRESSAVG: 45819000 0.764099 -10.5352 -6.91187 -10.5352 50.6109 -13.0101 -6.91187 -13.0101 6.52057 GPRESSAVG: 45819000 0.132787 -10.9547 -8.59683 -12.6549 51.8236 -10.4228 -7.55083 -6.46626 6.34077 TIMING: 45819000 CPU: 28427.4, 0.00845459/step Wall: 28427.4, 0.00845459/step, 9.81906 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45819000 1783.6853 10299.8928 6883.8149 86.2418 -67713.5167 -683.5022 0.0000 0.0000 22150.4477 -27192.9363 313.0675 -49343.3841 -27024.1759 310.4156 198.1055 230.2329 311195.6576 19.2985 19.4324 LDB: ============= START OF LOAD BALANCING ============== 28430.2 LDB: ============== END OF LOAD BALANCING =============== 28430.2 LDB: =============== DONE WITH MIGRATION ================ 28430.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28430.6 LDB: Largest compute 2970 load 0.041973 is 14.0% of average load 0.299485 LDB: Average compute 0.010223 is 3.4% of average load 0.299485 LDB: TIME 28430.6 LOAD: AVG 0.299485 MAX 0.320658 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28430.6 LOAD: AVG 0.299485 MAX 0.320658 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28430.6 LOAD: AVG 0.299485 MAX 0.315676 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28430.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28430.6 PRESSURE: 45819500 -186.223 -27.0734 481.748 -27.0734 -296.429 141.09 481.748 141.09 686.743 GPRESSURE: 45819500 -128.714 24.7653 442.326 159.625 -24.4512 204.739 651.599 101.736 401.94 PRESSAVG: 45819500 -10.8908 23.9117 -58.7948 23.9117 -72.9281 -3.16218 -58.7948 -3.16218 -4.47444 GPRESSAVG: 45819500 -11.0132 22.6831 -59.5756 23.7776 -73.6335 -2.6279 -59.1378 -5.05119 -5.82372 TIMING: 45819500 CPU: 28431.6, 0.00846032/step Wall: 28431.6, 0.00846032/step, 9.82455 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45819500 1921.1984 10248.5417 6845.7966 88.7609 -67651.1884 -628.9935 0.0000 0.0000 21824.2326 -27351.6516 308.4569 -49175.8842 -27178.8207 309.7663 68.0301 82.9247 310944.4549 -29.4311 -30.1568 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 -329.091 -75.1851 -74.8461 -75.1851 253.443 -202.307 -74.8461 -202.307 -233.114 GPRESSURE: 45820000 -244.547 -55.5703 -59.6502 -100.989 232.307 -95.7081 63.9087 -280.731 -188.056 PRESSAVG: 45820000 -94.0946 2.44906 -19.671 2.44906 112.079 -3.07798 -19.671 -3.07798 -6.09663 GPRESSAVG: 45820000 -96.2248 3.18105 -20.0259 5.21184 111.431 -2.19261 -21.5642 -5.12506 -4.15422 TIMING: 45820000 CPU: 28435.9, 0.00841474/step Wall: 28435.9, 0.00841474/step, 9.77045 hours remaining, 3875.109375 MB of memory 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 1875.0159 10298.8594 6856.3758 70.3537 -67602.4003 -637.9206 0.0000 0.0000 21876.3233 -27263.3929 309.1931 -49139.7162 -27087.4153 310.2366 -102.9203 -66.7654 311405.4519 3.9625 3.6840 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45820000 PRESSURE: 45820500 -581.629 -84.4577 -100.256 -84.4577 197.813 257.334 -100.256 257.334 -476.502 GPRESSURE: 45820500 -526.299 -98.3827 -109.562 -72.9127 59.0166 270.124 -119.345 212.703 -349.36 PRESSAVG: 45820500 -52.8071 13.7457 -26.0366 13.7457 -13.7566 -22.3704 -26.0366 -22.3704 -45.7553 GPRESSAVG: 45820500 -52.0914 14.7387 -28.7557 11.6223 -13.2334 -22.5494 -24.3208 -19.8874 -46.3571 TIMING: 45820500 CPU: 28440.1, 0.00842138/step Wall: 28440.1, 0.00842138/step, 9.77698 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45820500 1887.9562 10337.0835 6889.2057 82.6865 -67960.3906 -447.8152 0.0000 0.0000 22057.9557 -27153.3183 311.7603 -49211.2740 -26976.9604 310.7965 -286.7729 -272.2141 311657.7123 -37.4397 -37.2273 LDB: ============= START OF LOAD BALANCING ============== 28443.7 LDB: ============== END OF LOAD BALANCING =============== 28443.7 LDB: =============== DONE WITH MIGRATION ================ 28443.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28444.1 LDB: Largest compute 140 load 0.044180 is 14.7% of average load 0.300268 LDB: Average compute 0.010236 is 3.4% of average load 0.300268 LDB: TIME 28444.1 LOAD: AVG 0.300268 MAX 0.327149 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28444.1 LOAD: AVG 0.300268 MAX 0.327149 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28444.1 LOAD: AVG 0.300268 MAX 0.316749 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28444.1 LDB: =============== DONE WITH MIGRATION ================ 28444.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45821000 -250.02 84.9083 412.961 84.9083 855.082 -54.8285 412.961 -54.8285 210.985 GPRESSURE: 45821000 -338.096 -33.6304 208.312 -76.3792 911.965 -104.864 367.8 -12.4941 227.91 PRESSAVG: 45821000 -91.3813 97.7235 2.48875 97.7235 161.677 -43.3214 2.48875 -43.3214 27.9465 GPRESSAVG: 45821000 -92.7173 97.7283 1.44965 96.2616 162.296 -40.4594 1.46 -42.2349 26.8806 TIMING: 45821000 CPU: 28444.3, 0.00850817/step Wall: 28444.3, 0.00850817/step, 9.87657 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45821000 1901.2295 10389.2682 6857.7114 80.8721 -67798.7450 -519.1170 0.0000 0.0000 22270.7977 -26817.9831 314.7685 -49088.7807 -26640.7204 312.0305 272.0154 267.2596 310531.2948 32.7474 32.1531 PRESSURE: 45821500 137.864 -38.2679 190.682 -38.2679 286.698 149.383 190.682 149.383 117.605 GPRESSURE: 45821500 94.3276 200.484 80.1834 -8.44415 237.442 148.957 143.209 232.819 249.064 PRESSAVG: 45821500 -98.4803 60.4916 26.6848 60.4916 60.7968 -43.7834 26.6848 -43.7834 -10.4734 GPRESSAVG: 45821500 -98.084 61.6367 26.9447 59.5824 60.6105 -43.6108 27.1647 -43.6336 -10.9277 TIMING: 45821500 CPU: 28448.5, 0.00840953/step Wall: 28448.5, 0.00840953/step, 9.76089 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45821500 1948.8723 10242.5662 6851.6549 89.4453 -67778.4383 -453.9617 0.0000 0.0000 22193.7112 -26906.1500 313.6790 -49099.8612 -26734.1090 312.5490 180.7224 193.6112 311213.4324 -16.0523 -16.1337 PRESSURE: 45822000 135.473 333.067 -284.308 333.067 -47.7731 485.66 -284.308 485.66 237.281 GPRESSURE: 45822000 274.695 371.05 -422.492 227.589 -152.481 491.502 -164.485 254.356 224.002 PRESSAVG: 45822000 -39.5055 -0.102927 48.9741 -0.102927 70.5351 -2.51985 48.9741 -2.51985 -36.5331 GPRESSAVG: 45822000 -39.7974 -0.0129574 49.3462 -0.716319 68.5403 -4.21578 48.3084 -4.54215 -36.9561 TIMING: 45822000 CPU: 28452.7, 0.00843743/step Wall: 28452.7, 0.00843743/step, 9.79211 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45822000 1862.0005 10361.7144 6909.8941 86.6315 -67433.2072 -675.1195 0.0000 0.0000 21908.4633 -26979.6229 309.6474 -48888.0861 -26816.4242 312.0365 108.3271 115.4052 311439.3457 -1.8345 -2.7377 LDB: ============= START OF LOAD BALANCING ============== 28457.3 LDB: ============== END OF LOAD BALANCING =============== 28457.3 LDB: =============== DONE WITH MIGRATION ================ 28457.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28457.6 LDB: Largest compute 140 load 0.043787 is 14.6% of average load 0.300635 LDB: Average compute 0.010239 is 3.4% of average load 0.300635 LDB: TIME 28457.6 LOAD: AVG 0.300635 MAX 0.323978 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28457.6 LOAD: AVG 0.300635 MAX 0.323978 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28457.6 LOAD: AVG 0.300635 MAX 0.316999 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28457.6 LDB: =============== DONE WITH MIGRATION ================ 28457.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45822500 -472.746 15.6267 -347.803 15.6267 -4.0019 31.6094 -347.803 31.6094 -100.977 GPRESSURE: 45822500 -616.95 128.988 -350.836 107.639 76.3803 4.69571 -223.662 -217.758 2.33729 PRESSAVG: 45822500 -73.0069 -16.6884 32.762 -16.6884 116.666 -29.0435 32.762 -29.0435 -1.42557 GPRESSAVG: 45822500 -72.7134 -16.2344 32.5702 -16.0346 115.752 -29.0312 32.1959 -29.0697 -0.861306 TIMING: 45822500 CPU: 28457, 0.00848867/step Wall: 28457, 0.00848867/step, 9.8504 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45822500 1954.3529 10418.0751 6912.8770 80.0406 -67747.4749 -712.2901 0.0000 0.0000 21950.8291 -27143.5903 310.2462 -49094.4194 -26976.6056 311.1841 -192.5749 -179.4108 310944.6733 14.0779 14.0592 PRESSURE: 45823000 409.631 259.586 487.886 259.586 -89.8309 136.804 487.886 136.804 -761.872 GPRESSURE: 45823000 369.874 465.825 431.395 193.808 -75.7815 15.4992 591.465 159.981 -703.808 PRESSAVG: 45823000 -47.9266 -12.2178 31.4026 -12.2178 46.1018 -92.6618 31.4026 -92.6618 21.1269 GPRESSAVG: 45823000 -48.7295 -12.2381 30.3873 -13.3608 46.4961 -93.5975 31.5733 -88.9938 20.5203 TIMING: 45823000 CPU: 28461.2, 0.00841781/step Wall: 28461.2, 0.00841781/step, 9.76699 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45823000 1869.0443 10387.8807 6890.7561 85.5166 -67954.2524 -472.5381 0.0000 0.0000 21931.3299 -27262.2629 309.9706 -49193.5928 -27086.5131 310.9889 -147.3572 -136.5720 311351.1586 6.4340 6.0956 PRESSURE: 45823500 -230.541 -265.556 244.262 -265.556 481.303 178.874 244.262 178.874 -20.228 GPRESSURE: 45823500 -138.304 -114.04 324.913 -226.758 526.877 310.411 217.17 -111.772 -144.14 PRESSAVG: 45823500 22.3538 -29.011 16.5845 -29.011 27.5635 -70.0176 16.5845 -70.0176 -1.28837 GPRESSAVG: 45823500 22.0081 -28.5928 18.0441 -29.7307 26.9735 -67.9905 17.5093 -69.0302 0.0705178 TIMING: 45823500 CPU: 28465.4, 0.00838632/step Wall: 28465.4, 0.00838632/step, 9.7293 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45823500 1842.5784 10279.9913 6892.6687 84.5325 -67932.7245 -532.2275 0.0000 0.0000 22022.6640 -27342.5173 311.2615 -49365.1813 -27169.3011 310.6851 76.8448 81.4775 311331.1128 16.2096 16.3507 LDB: ============= START OF LOAD BALANCING ============== 28470.7 LDB: ============== END OF LOAD BALANCING =============== 28470.7 LDB: =============== DONE WITH MIGRATION ================ 28470.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28471.1 LDB: Largest compute 87 load 0.041149 is 13.7% of average load 0.300483 LDB: Average compute 0.010231 is 3.4% of average load 0.300483 LDB: TIME 28471.1 LOAD: AVG 0.300483 MAX 0.322356 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28471.1 LOAD: AVG 0.300483 MAX 0.322356 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28471.1 LOAD: AVG 0.300483 MAX 0.31687 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28471.1 LDB: =============== DONE WITH MIGRATION ================ 28471.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45824000 316.722 -42.9975 458.222 -42.9975 99.5161 267.175 458.222 267.175 199.332 GPRESSURE: 45824000 315.978 -181.141 509.875 94.3761 131.183 71.3683 270.153 247.791 220.522 PRESSAVG: 45824000 7.18949 -33.0638 -37.2874 -33.0638 -27.1967 42.2751 -37.2874 42.2751 -8.81506 GPRESSAVG: 45824000 7.73573 -32.9671 -38.6155 -33.519 -26.6875 42.6915 -39.9586 40.9425 -8.18334 TIMING: 45824000 CPU: 28469.6, 0.00843432/step Wall: 28469.6, 0.00843432/step, 9.78381 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45824000 1837.3082 10328.6733 6933.3293 90.0059 -68161.4355 -289.1927 0.0000 0.0000 21922.0205 -27339.2908 309.8390 -49261.3114 -27165.2845 309.9838 205.1900 222.5611 310886.5238 -9.6074 -9.0451 PRESSURE: 45824500 278.018 168.807 58.3826 168.807 89.1597 -65.0311 58.3826 -65.0311 21.7245 GPRESSURE: 45824500 160.215 101.833 24.4722 -35.9674 187.98 -48.2672 -60.1759 30.9641 28.8376 PRESSAVG: 45824500 -51.5721 -61.0005 -26.2593 -61.0005 30.6702 43.3699 -26.2593 43.3699 -15.3619 GPRESSAVG: 45824500 -51.0132 -60.2183 -28.1144 -61.0866 30.0155 41.2796 -24.0068 44.6677 -15.6786 TIMING: 45824500 CPU: 28473.8, 0.00839186/step Wall: 28473.8, 0.00839187/step, 9.7334 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45824500 1841.2474 10315.9467 6857.7257 76.7784 -67860.1793 -451.3026 0.0000 0.0000 21725.1124 -27494.6713 307.0560 -49219.7837 -27320.8117 309.0180 129.6339 125.6775 311737.5635 -12.0879 -12.2254 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 581.282 -104.107 98.9012 -104.107 -253.027 -36.586 98.9012 -36.586 275.148 GPRESSURE: 45825000 325.951 -73.7844 -64.1758 -140.871 21.9104 -161.696 108.038 -99.2909 318.181 PRESSAVG: 45825000 6.10762 30.1222 -9.9034 30.1222 15.1546 -2.14455 -9.9034 -2.14455 -8.50671 GPRESSAVG: 45825000 6.75376 29.739 -10.1876 29.6223 14.6309 0.683173 -12.2196 -2.93227 -7.20979 TIMING: 45825000 CPU: 28478, 0.00839049/step Wall: 28478, 0.00839049/step, 9.73064 hours remaining, 3875.109375 MB of memory 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 1878.9853 10284.1755 6903.3910 80.4553 -67872.0170 -508.2585 0.0000 0.0000 21791.9762 -27441.2921 308.0010 -49233.2684 -27272.7037 309.1736 201.1341 222.0144 310925.5318 4.2518 4.7249 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45825000 PRESSURE: 45825500 -66.0379 -114.264 -363.185 -114.264 313.652 -96.581 -363.185 -96.581 567.852 GPRESSURE: 45825500 51.1675 -156.077 -593.471 -71.3082 325.045 -54.5466 -333.34 -129.588 473.842 PRESSAVG: 45825500 -31.0547 22.0192 17.1965 22.0192 44.8051 -3.07898 17.1965 -3.07898 15.1868 GPRESSAVG: 45825500 -30.9554 22.564 16.712 23.862 46.7723 -3.8348 17.8313 -2.97565 15.0038 TIMING: 45825500 CPU: 28482.2, 0.00838208/step Wall: 28482.2, 0.00838208/step, 9.71972 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45825500 1866.7154 10343.0750 6831.0213 82.1146 -67853.7876 -538.8786 0.0000 0.0000 21762.8756 -27506.8643 307.5897 -49269.7399 -27347.2338 309.0774 271.8218 283.3512 312391.3264 9.6457 10.2736 LDB: ============= START OF LOAD BALANCING ============== 28484.2 LDB: ============== END OF LOAD BALANCING =============== 28484.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28484.2 LDB: ============= START OF LOAD BALANCING ============== 28484.5 LDB: Largest compute 1400 load 0.041689 is 13.9% of average load 0.299471 LDB: Average compute 0.010216 is 3.4% of average load 0.299471 LDB: TIME 28484.5 LOAD: AVG 0.299471 MAX 0.327679 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28484.5 LOAD: AVG 0.299471 MAX 0.327679 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28484.5 LOAD: AVG 0.299471 MAX 0.315823 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28484.5 LDB: =============== DONE WITH MIGRATION ================ 28484.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45826000 -54.4204 -3.58981 -87.3704 -3.58981 245.495 -272.463 -87.3704 -272.463 237.985 GPRESSURE: 45826000 -24.3079 -0.745262 -46.1179 28.2642 194.078 -225.837 -43.5255 -326.62 308.67 PRESSAVG: 45826000 4.54291 33.6493 22.9378 33.6493 -10.253 -20.6912 22.9378 -20.6912 -12.917 GPRESSAVG: 45826000 3.47283 36.854 22.6009 32.1636 -11.8485 -22.5059 24.5259 -20.076 -12.112 TIMING: 45826000 CPU: 28486.4, 0.00849987/step Wall: 28486.4, 0.00849987/step, 9.85513 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45826000 1901.6638 10382.3936 6891.0576 80.1286 -67960.1173 -451.0954 0.0000 0.0000 22035.0374 -27120.9316 311.4363 -49155.9690 -26950.0268 310.3984 143.0196 159.4803 311251.6362 -6.2090 -6.8292 PRESSURE: 45826500 -49.0354 70.3389 39.9317 70.3389 193.923 212.628 39.9317 212.628 681.523 GPRESSURE: 45826500 -83.1673 -44.906 151.201 215.627 148.249 250.236 14.4416 101.579 835.564 PRESSAVG: 45826500 4.98133 19.146 70.6503 19.146 19.9745 -14.0717 70.6503 -14.0717 -13.1236 GPRESSAVG: 45826500 4.30995 18.3235 71.5751 19.8818 19.9413 -12.9858 70.388 -16.4828 -12.1549 TIMING: 45826500 CPU: 28490.7, 0.00846207/step Wall: 28490.7, 0.00846207/step, 9.81013 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45826500 1833.9561 10331.9814 6967.8849 92.0460 -67971.8677 -604.2413 0.0000 0.0000 21956.8220 -27393.4185 310.3309 -49350.2405 -27214.9312 310.0042 275.4703 300.2155 310426.3896 3.9441 4.0321 PRESSURE: 45827000 515.279 -49.8451 -214.924 -49.8451 346.763 -209.523 -214.924 -209.523 -314.935 GPRESSURE: 45827000 592.454 -67.2114 -374.377 -86.2882 307.913 -155.247 -163.116 -447.34 -329.298 PRESSAVG: 45827000 -61.102 39.588 -38.423 39.588 22.9254 12.2735 -38.423 12.2735 1.90546 GPRESSAVG: 45827000 -62.1275 39.6815 -38.6393 40.3687 24.5963 10.6989 -38.3921 14.1207 1.92369 TIMING: 45827000 CPU: 28494.9, 0.00843283/step Wall: 28494.9, 0.00843282/step, 9.77505 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45827000 1893.9451 10307.8021 6883.9669 85.5558 -67954.0723 -552.4216 0.0000 0.0000 21867.5718 -27467.6522 309.0694 -49335.2240 -27302.3273 308.6294 182.3688 190.3561 309675.5051 -12.0904 -11.8692 LDB: ============= START OF LOAD BALANCING ============== 28497.7 LDB: ============== END OF LOAD BALANCING =============== 28497.7 LDB: =============== DONE WITH MIGRATION ================ 28497.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28498 LDB: Largest compute 3237 load 0.042680 is 14.2% of average load 0.301573 LDB: Average compute 0.010278 is 3.4% of average load 0.301573 LDB: TIME 28498 LOAD: AVG 0.301573 MAX 0.324856 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28498 LOAD: AVG 0.301573 MAX 0.324856 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28498.1 LOAD: AVG 0.301573 MAX 0.318051 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28498.1 LDB: =============== DONE WITH MIGRATION ================ 28498.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45827500 93.5894 48.0167 -3.48234 48.0167 361.982 193.259 -3.48234 193.259 670.378 GPRESSURE: 45827500 257.785 -107.373 -21.8776 -79.5918 219.641 158.385 93.0486 281.71 612.011 PRESSAVG: 45827500 -20.4447 3.13758 25.4458 3.13758 -1.19072 -23.2897 25.4458 -23.2897 6.81184 GPRESSAVG: 45827500 -19.0181 -0.439566 25.3392 2.15965 -1.30822 -25.161 27.1027 -22.9442 6.48591 TIMING: 45827500 CPU: 28499.1, 0.00846805/step Wall: 28499.1, 0.00846805/step, 9.81471 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45827500 1898.9944 10390.9470 6917.5108 70.7420 -67869.1271 -489.9653 0.0000 0.0000 21963.7804 -27117.1178 310.4292 -49080.8982 -26952.4173 309.4549 375.3163 363.1458 310803.3317 -4.9412 -4.6135 PRESSURE: 45828000 -55.4059 99.0394 -7.71367 99.0394 262.306 65.8851 -7.71367 65.8851 -367.009 GPRESSURE: 45828000 51.4711 115.626 118.914 83.3373 204.466 21.3374 17.8306 233.73 -312.121 PRESSAVG: 45828000 63.997 40.2217 -15.9408 40.2217 -24.1228 38.8838 -15.9408 38.8838 7.97083 GPRESSAVG: 45828000 64.3977 42.0204 -14.5822 38.3537 -23.3784 39.4127 -19.0207 37.4234 9.11936 TIMING: 45828000 CPU: 28503.3, 0.00844146/step Wall: 28503.3, 0.00844146/step, 9.78272 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45828000 1870.4011 10410.9891 6914.8841 82.9280 -67562.7804 -724.2190 0.0000 0.0000 21690.9371 -27316.8601 306.5729 -49007.7972 -27145.2092 310.9167 -53.3695 -18.7279 311270.1393 15.9483 16.7129 PRESSURE: 45828500 112.318 399.117 121.914 399.117 -21.8606 -122.067 121.914 -122.067 1264.72 GPRESSURE: 45828500 111.611 279.844 129.642 260.157 23.7141 -165.249 29.5718 143.066 1249.96 PRESSAVG: 45828500 35.5548 -11.828 -39.4131 -11.828 -13.751 -37.6036 -39.4131 -37.6036 -15.229 GPRESSAVG: 45828500 35.0051 -12.9182 -40.0765 -10.5533 -12.0891 -38.3081 -39.5444 -37.1479 -14.2455 TIMING: 45828500 CPU: 28507.5, 0.00839035/step Wall: 28507.5, 0.00839035/step, 9.72231 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45828500 1829.6522 10173.7284 6837.9714 90.3966 -67821.4270 -405.9196 0.0000 0.0000 22185.1295 -27110.4685 313.5577 -49295.5980 -26938.9921 309.7477 451.7241 461.7604 311528.3238 2.1916 2.8902 LDB: ============= START OF LOAD BALANCING ============== 28511.2 LDB: ============== END OF LOAD BALANCING =============== 28511.2 LDB: =============== DONE WITH MIGRATION ================ 28511.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28511.5 LDB: Largest compute 3235 load 0.043153 is 14.4% of average load 0.299817 LDB: Average compute 0.010224 is 3.4% of average load 0.299817 LDB: TIME 28511.5 LOAD: AVG 0.299817 MAX 0.327689 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28511.5 LOAD: AVG 0.299817 MAX 0.327689 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28511.5 LOAD: AVG 0.299817 MAX 0.316188 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28511.5 LDB: =============== DONE WITH MIGRATION ================ 28511.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45829000 169.379 48.7198 -57.2583 48.7198 515.269 70.5841 -57.2583 70.5841 200.026 GPRESSURE: 45829000 94.2107 72.8406 10.9996 126.927 729.45 149.703 -174.092 52.3407 215.913 PRESSAVG: 45829000 -11.663 -2.149 -69.1586 -2.149 29.5564 -48.4914 -69.1586 -48.4914 14.7828 GPRESSAVG: 45829000 -12.9752 -0.727205 -69.5613 -4.6569 30.882 -49.6653 -70.7439 -47.4953 13.77 TIMING: 45829000 CPU: 28511.8, 0.00843001/step Wall: 28511.8, 0.00843001/step, 9.76711 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45829000 1847.5358 10414.1941 6866.2007 85.6019 -67761.4771 -499.4601 0.0000 0.0000 22031.1592 -27016.2456 311.3815 -49047.4048 -26852.2984 310.6919 294.8914 346.5244 310429.0649 10.8921 10.5590 PRESSURE: 45829500 81.2006 206.148 229.238 206.148 -222.083 305.778 229.238 305.778 204.864 GPRESSURE: 45829500 -33.5432 295.36 31.0599 134.558 44.3844 227.371 67.2539 163.826 91.8649 PRESSAVG: 45829500 46.8674 23.6525 40.4733 23.6525 -22.8071 -16.2557 40.4733 -16.2557 -19.7294 GPRESSAVG: 45829500 44.8524 23.7094 40.2778 24.5401 -22.8256 -14.5141 40.699 -16.9864 -19.4967 TIMING: 45829500 CPU: 28516, 0.00848477/step Wall: 28516, 0.00848477/step, 9.82937 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45829500 1900.4014 10442.7876 6858.1744 86.3765 -67824.0369 -650.8231 0.0000 0.0000 22050.6073 -27136.5128 311.6564 -49187.1201 -26964.2394 310.3540 21.3272 34.2353 310005.7406 1.4436 0.8434 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 374.681 138.989 210.711 138.989 46.3871 191.951 210.711 191.951 -423.843 GPRESSURE: 45830000 260.385 133.656 166.792 42.7644 148.16 283.79 147.842 188.779 -319.692 PRESSAVG: 45830000 46.7697 13.8926 -34.5877 13.8926 -37.3191 12.7461 -34.5877 12.7461 21.1307 GPRESSAVG: 45830000 45.6527 14.8228 -33.7675 13.0635 -37.4865 12.7436 -32.845 13.4202 23.2388 TIMING: 45830000 CPU: 28520.3, 0.00857314/step Wall: 28520.3, 0.00857314/step, 9.93055 hours remaining, 3875.109375 MB of memory 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 1828.1159 10330.8979 6897.2751 83.1175 -67614.9387 -612.8311 0.0000 0.0000 22032.1449 -27056.2187 311.3955 -49088.3636 -26883.9141 311.7813 -0.9249 29.6179 310994.5280 10.1938 10.4683 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45830000 LDB: ============= START OF LOAD BALANCING ============== 28524.8 LDB: ============== END OF LOAD BALANCING =============== 28524.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28524.8 LDB: ============= START OF LOAD BALANCING ============== 28525.1 LDB: Largest compute 128 load 0.043512 is 14.5% of average load 0.300628 LDB: Average compute 0.010221 is 3.4% of average load 0.300628 LDB: TIME 28525.1 LOAD: AVG 0.300628 MAX 0.321477 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28525.2 LOAD: AVG 0.300628 MAX 0.321477 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28525.2 LOAD: AVG 0.300628 MAX 0.316793 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28525.2 LDB: =============== DONE WITH MIGRATION ================ 28525.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45830500 30.8475 16.4017 437.618 16.4017 506.396 -306.766 437.618 -306.766 48.2247 GPRESSURE: 45830500 -10.3244 23.6752 228.394 17.9059 457.698 -398.543 457.074 -230.091 274.491 PRESSAVG: 45830500 -6.62757 62.681 18.2851 62.681 -3.70459 14.8474 18.2851 14.8474 11.342 GPRESSAVG: 45830500 -6.73583 61.2845 17.239 64.2568 -2.98625 12.508 18.7048 17.3416 12.7858 TIMING: 45830500 CPU: 28524.5, 0.00850878/step Wall: 28524.5, 0.00850878/step, 9.85482 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45830500 1863.4129 10377.2258 6873.7106 80.2088 -67994.2845 -394.9278 0.0000 0.0000 21896.7890 -27297.8652 309.4824 -49194.6542 -27121.7814 310.9832 195.1561 240.6216 311538.7338 0.3366 1.0212 PRESSURE: 45831000 -179.366 237.159 -147.979 237.159 -146.067 -193.537 -147.979 -193.537 -5.12167 GPRESSURE: 45831000 -272.982 79.4362 -39.7074 337.325 -24.8667 -148.97 -191.193 -134.426 98.3332 PRESSAVG: 45831000 -7.10321 18.565 36.2435 18.565 -23.8247 -20.8643 36.2435 -20.8643 6.04284 GPRESSAVG: 45831000 -6.98473 20 35.3134 18.724 -23.3126 -18.3921 36.0853 -19.7636 7.17964 TIMING: 45831000 CPU: 28528.8, 0.00844218/step Wall: 28528.8, 0.00844218/step, 9.77652 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45831000 1899.5827 10287.7733 6877.6366 84.1399 -67900.0831 -482.0969 0.0000 0.0000 21942.6484 -27290.3992 310.1305 -49233.0475 -27128.7156 309.7325 -110.1850 -66.5053 311499.4318 -8.2950 -7.7059 PRESSURE: 45831500 180.568 -244.05 272.667 -244.05 -201.157 58.5224 272.667 58.5224 134.174 GPRESSURE: 45831500 185.757 -336.108 162.917 95.4011 -184.929 139.094 162.036 2.38323 183.968 PRESSAVG: 45831500 43.7679 -29.2338 -12.8027 -29.2338 -19.5687 1.36226 -12.8027 1.36226 -22.6232 GPRESSAVG: 45831500 43.157 -28.3523 -13.2987 -26.4694 -20.6304 2.1837 -11.3958 0.627008 -22.8294 TIMING: 45831500 CPU: 28533, 0.00847197/step Wall: 28533, 0.00847197/step, 9.80984 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45831500 1869.1522 10417.7042 6884.5175 83.4678 -67823.2228 -469.0611 0.0000 0.0000 21841.4419 -27196.0003 308.7001 -49037.4422 -27032.3137 310.8840 37.8617 61.5986 311631.7129 0.5253 -0.1009 LDB: ============= START OF LOAD BALANCING ============== 28538.3 LDB: ============== END OF LOAD BALANCING =============== 28538.3 LDB: =============== DONE WITH MIGRATION ================ 28538.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28538.7 LDB: Largest compute 3258 load 0.040885 is 13.6% of average load 0.299955 LDB: Average compute 0.010220 is 3.4% of average load 0.299955 LDB: TIME 28538.7 LOAD: AVG 0.299955 MAX 0.326525 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28538.7 LOAD: AVG 0.299955 MAX 0.326525 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28538.7 LOAD: AVG 0.299955 MAX 0.315845 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28538.7 LDB: =============== DONE WITH MIGRATION ================ 28538.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45832000 410.41 -127.586 -131.325 -127.586 -25.8243 243.633 -131.325 243.633 -63.3642 GPRESSURE: 45832000 211.085 -196.456 -147.156 -110.225 38.3468 174.017 -187.343 459.122 118.82 PRESSAVG: 45832000 14.1152 -14.7049 1.96946 -14.7049 -38.3072 -2.29701 1.96946 -2.29701 -1.68131 GPRESSAVG: 45832000 14.9205 -14.6887 2.64575 -14.5284 -38.6448 -1.76906 0.654918 -2.86808 -3.0634 TIMING: 45832000 CPU: 28537.2, 0.00844607/step Wall: 28537.2, 0.00844607/step, 9.77868 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45832000 1892.6121 10480.4673 6951.0361 79.8980 -67817.3699 -377.8879 0.0000 0.0000 21796.8156 -26994.4288 308.0694 -48791.2443 -26832.5452 311.1957 107.0739 122.7505 312026.0674 -8.6244 -8.9292 PRESSURE: 45832500 -67.4565 73.8749 74.0367 73.8749 373.564 15.0833 74.0367 15.0833 377.499 GPRESSURE: 45832500 -7.86841 28.9356 133.473 143.317 291.794 -67.4576 54.7949 -37.3299 445.779 PRESSAVG: 45832500 -26.9828 3.81467 -11.7822 3.81467 20.7175 66.0395 -11.7822 66.0395 -11.6392 GPRESSAVG: 45832500 -27.7601 6.94098 -13.6385 3.76698 21.5603 66.2969 -9.69369 66.3014 -12.8699 TIMING: 45832500 CPU: 28541.5, 0.00853519/step Wall: 28541.5, 0.00853519/step, 9.88067 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45832500 1874.1141 10371.5228 6895.4231 81.4016 -67894.3674 -523.9644 0.0000 0.0000 22082.3619 -27113.5084 312.1052 -49195.8703 -26938.3511 312.2436 227.8687 243.2347 311212.1362 -5.9682 -6.3566 PRESSURE: 45833000 349.158 155.475 60.5723 155.475 -142.31 -124.6 60.5723 -124.6 -32.5722 GPRESSURE: 45833000 404.605 60.2658 173.914 101.578 -110.707 -39.8984 -111.096 -238.504 -97.9236 PRESSAVG: 45833000 37.0479 7.98853 21.15 7.98853 13.9473 -36.3531 21.15 -36.3531 -27.2722 GPRESSAVG: 45833000 38.785 8.99338 22.5471 8.75231 14.9928 -36.3036 21.2958 -38.3617 -28.171 TIMING: 45833000 CPU: 28545.8, 0.00859277/step Wall: 28545.8, 0.00859277/step, 9.94614 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45833000 1867.8472 10182.5053 6891.7210 73.8574 -67813.2499 -533.3142 0.0000 0.0000 22140.2507 -27190.3825 312.9234 -49330.6332 -27004.5393 310.5284 58.0920 65.3250 311297.2687 7.9077 8.5356 PRESSURE: 45833500 -192.354 -265.985 -258.593 -265.985 -777.523 -351.001 -258.593 -351.001 -212.903 GPRESSURE: 45833500 -231.481 -273.305 -360.391 -201.626 -622.71 -428.926 -15.7601 -245.018 -280.735 PRESSAVG: 45833500 40.1878 6.92159 3.98074 6.92159 -74.8024 23.6942 3.98074 23.6942 16.1239 GPRESSAVG: 45833500 40.2457 5.28454 2.10781 8.83796 -74.8732 23.8912 5.49021 23.9635 16.058 TIMING: 45833500 CPU: 28550.1, 0.00859264/step Wall: 28550.1, 0.00859264/step, 9.94479 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45833500 1864.5404 10444.7862 6871.1843 73.5860 -67681.1149 -561.0216 0.0000 0.0000 21863.8705 -27124.1692 309.0171 -48988.0396 -26954.2009 310.3437 -394.2603 -378.3088 310441.1686 -6.1635 -6.1898 LDB: ============= START OF LOAD BALANCING ============== 28552 LDB: ============== END OF LOAD BALANCING =============== 28552 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28552.1 LDB: ============= START OF LOAD BALANCING ============== 28552.4 LDB: Largest compute 128 load 0.042848 is 14.2% of average load 0.301579 LDB: Average compute 0.010286 is 3.4% of average load 0.301579 LDB: TIME 28552.4 LOAD: AVG 0.301579 MAX 0.32797 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28552.4 LOAD: AVG 0.301579 MAX 0.32797 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28552.4 LOAD: AVG 0.301579 MAX 0.317806 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28552.4 LDB: =============== DONE WITH MIGRATION ================ 28552.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45834000 327.307 -153.986 -36.9197 -153.986 -96.0489 -135.762 -36.9197 -135.762 -270.838 GPRESSURE: 45834000 259.171 -194.371 -59.0005 -61.8991 -91.034 -102.094 128.34 -139.912 -234.719 PRESSAVG: 45834000 -38.1406 16.4717 35.4154 16.4717 -9.00879 -61.679 35.4154 -61.679 -20.4732 GPRESSAVG: 45834000 -38.1665 15.8198 36.9748 16.0548 -8.008 -60.5431 33.5553 -63.2765 -20.8454 TIMING: 45834000 CPU: 28554.3, 0.00853998/step Wall: 28554.3, 0.00853998/step, 9.88265 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45834000 1890.5641 10225.7329 6916.9535 81.7698 -67698.7179 -686.4209 0.0000 0.0000 21688.7099 -27581.4084 306.5415 -49270.1184 -27406.5141 310.0755 -13.1934 -22.1938 309506.3589 -22.5409 -22.3399 PRESSURE: 45834500 -913.867 -121.988 -63.6568 -121.988 2.94599 -100.353 -63.6568 -100.353 -85.7238 GPRESSURE: 45834500 -735.491 -304.823 -85.1008 -241.307 -116.021 4.74841 -52.3361 -12.0607 -135.749 PRESSAVG: 45834500 -68.5479 20.0229 -6.28643 20.0229 2.80504 25.0395 -6.28643 25.0395 3.68003 GPRESSAVG: 45834500 -67.7223 20.7782 -7.2617 20.7699 3.03513 25.9456 -7.04543 24.3695 1.85531 TIMING: 45834500 CPU: 28558.6, 0.00841828/step Wall: 28558.6, 0.00841828/step, 9.74065 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45834500 1894.7797 10324.0292 6884.6415 94.9150 -67587.3105 -815.4361 0.0000 0.0000 21625.1169 -27579.2644 305.6427 -49204.3812 -27412.2898 307.8412 -332.2150 -329.0871 311254.1670 -20.6876 -20.9440 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 47.8322 -193.255 -359.272 -193.255 -228.914 320.309 -359.272 320.309 266.352 GPRESSURE: 45835000 61.994 -225.129 -309.6 -187.298 -194.901 135.461 -357.121 4.24919 333.528 PRESSAVG: 45835000 23.8596 46.6104 -30.5402 46.6104 -11.1379 -59.2758 -30.5402 -59.2758 5.06789 GPRESSAVG: 45835000 21.1443 48.4445 -30.2986 48.3852 -11.7786 -58.9914 -30.2394 -57.5533 5.44051 TIMING: 45835000 CPU: 28562.8, 0.00845746/step Wall: 28562.8, 0.00845746/step, 9.78481 hours remaining, 3875.109375 MB of memory 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 1845.2610 10310.0167 6890.8662 107.7951 -67756.1124 -722.1715 0.0000 0.0000 21941.1428 -27383.2021 310.1093 -49324.3449 -27207.6730 309.2578 28.4233 66.8737 310517.4681 5.9299 4.9354 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45835000 LDB: ============= START OF LOAD BALANCING ============== 28565.6 LDB: ============== END OF LOAD BALANCING =============== 28565.6 LDB: =============== DONE WITH MIGRATION ================ 28565.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28565.9 LDB: Largest compute 140 load 0.044105 is 14.6% of average load 0.301751 LDB: Average compute 0.010277 is 3.4% of average load 0.301751 LDB: TIME 28565.9 LOAD: AVG 0.301751 MAX 0.326689 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28565.9 LOAD: AVG 0.301751 MAX 0.326689 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28566 LOAD: AVG 0.301751 MAX 0.318267 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28566 LDB: =============== DONE WITH MIGRATION ================ 28566 Info: useSync: 1 useProxySync: 0 PRESSURE: 45835500 119.192 170.798 65.4495 170.798 195.221 186.141 65.4495 186.141 -27.3624 GPRESSURE: 45835500 176.817 123.488 191.494 312.006 100.256 89.8129 -73.9325 192.979 16.1496 PRESSAVG: 45835500 -11.3986 21.9577 77.0869 21.9577 38.1355 28.2859 77.0869 28.2859 12.3827 GPRESSAVG: 45835500 -9.51396 20.8758 78.8399 22.1842 36.6395 27.8698 73.4925 29.1047 9.8215 TIMING: 45835500 CPU: 28567.1, 0.00853068/step Wall: 28567.1, 0.00853068/step, 9.86834 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45835500 1843.5224 10336.2604 6910.8063 86.3160 -68040.5792 -545.6022 0.0000 0.0000 21830.6688 -27578.6074 308.5479 -49409.2762 -27397.8359 309.6067 95.6838 97.7409 310736.8326 13.0399 12.3157 PRESSURE: 45836000 270.999 -216.694 -156.61 -216.694 -461.106 -36.1769 -156.61 -36.1769 511.226 GPRESSURE: 45836000 167.085 -318.474 -199.701 -94.3962 -339.559 205.857 -235.768 -160.379 515.066 PRESSAVG: 45836000 -32.8176 2.83558 18.5613 2.83558 33.6613 -22.7663 18.5613 -22.7663 8.88214 GPRESSAVG: 45836000 -32.817 3.67176 18.2516 1.88395 35.5142 -22.9809 19.4377 -24.0162 8.48117 TIMING: 45836000 CPU: 28571.3, 0.00849009/step Wall: 28571.3, 0.00849009/step, 9.82021 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45836000 1837.6203 10452.0668 6824.7529 92.4637 -68024.9496 -569.4369 0.0000 0.0000 21775.0576 -27612.4250 307.7619 -49387.4827 -27446.5077 308.3766 107.0394 114.1971 309653.9705 3.2420 3.7261 PRESSURE: 45836500 -6.12713 -205.035 -231.75 -205.035 465.617 17.4601 -231.75 17.4601 405.242 GPRESSURE: 45836500 155.739 -119.086 -163.447 -195.375 383.429 139.247 -188.714 -100.923 388.956 PRESSAVG: 45836500 -0.708178 15.0067 11.2762 15.0067 -14.5532 5.61052 11.2762 5.61052 -3.0778 GPRESSAVG: 45836500 -0.459556 16.61 10.8472 15.5218 -17.9668 5.42093 12.9152 6.08821 -2.79274 TIMING: 45836500 CPU: 28575.5, 0.00848765/step Wall: 28575.5, 0.00848765/step, 9.81621 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45836500 1884.2769 10371.2676 6863.2910 94.1332 -68380.6858 -407.1889 0.0000 0.0000 21876.1058 -27698.8002 309.1901 -49574.9060 -27538.6351 307.7592 288.2440 309.3747 309739.6425 -6.1131 -7.0730 LDB: ============= START OF LOAD BALANCING ============== 28579.2 LDB: ============== END OF LOAD BALANCING =============== 28579.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28579.2 LDB: ============= START OF LOAD BALANCING ============== 28579.6 LDB: Largest compute 87 load 0.044718 is 14.9% of average load 0.300042 LDB: Average compute 0.010250 is 3.4% of average load 0.300042 LDB: TIME 28579.6 LOAD: AVG 0.300042 MAX 0.327202 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28579.6 LOAD: AVG 0.300042 MAX 0.327202 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28579.6 LOAD: AVG 0.300042 MAX 0.316409 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28579.6 LDB: =============== DONE WITH MIGRATION ================ 28579.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45837000 -489.502 -214.742 287.877 -214.742 -891.801 64.8222 287.877 64.8222 -96.1363 GPRESSURE: 45837000 -589.142 -96.1845 174.6 -97.7883 -643.995 190.389 324.9 -79.1918 -114.39 PRESSAVG: 45837000 -12.9074 19.4541 19.1295 19.4541 58.1225 -33.1587 19.1295 -33.1587 16.9898 GPRESSAVG: 45837000 -14.301 17.8759 18.9724 19.7686 57.1051 -33.656 17.909 -33.4928 17.0044 TIMING: 45837000 CPU: 28579.8, 0.0084931/step Wall: 28579.8, 0.0084931/step, 9.82132 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45837000 1916.1308 10338.4443 6846.1274 90.1325 -68041.1558 -551.8957 0.0000 0.0000 22035.2308 -27366.9856 311.4391 -49402.2164 -27191.1239 309.6761 -492.4798 -449.1759 311327.3107 20.7350 19.9362 PRESSURE: 45837500 228.895 120.326 330.152 120.326 428.992 -95.4677 330.152 -95.4677 13.7225 GPRESSURE: 45837500 265.659 138.714 363.854 40.8804 406.575 -275.361 336.513 -8.66496 98.444 PRESSAVG: 45837500 -38.7707 26.7857 37.3993 26.7857 69.0646 -35.0295 37.3993 -35.0295 45.1149 GPRESSAVG: 45837500 -38.8374 29.5048 35.311 25.1138 68.4187 -34.8582 37.8632 -34.8501 45.6482 TIMING: 45837500 CPU: 28584, 0.00845756/step Wall: 28584, 0.00845756/step, 9.77906 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45837500 1885.0964 10346.0285 6854.5385 80.0298 -67846.5705 -679.1528 0.0000 0.0000 22080.6181 -27279.4122 312.0806 -49360.0302 -27105.6391 310.0294 223.8699 256.8926 309995.1002 25.1362 25.0765 PRESSURE: 45838000 -254.517 48.7594 315.993 48.7594 -919.012 168.679 315.993 168.679 -434.01 GPRESSURE: 45838000 -217.983 74.7984 318.036 139.872 -825.61 122.099 234.117 95.5232 -488.634 PRESSAVG: 45838000 -1.17347 32.8465 3.57374 32.8465 12.7711 -17.2683 3.57374 -17.2683 -6.78525 GPRESSAVG: 45838000 -0.359026 31.3026 1.64953 36.7577 11.6383 -16.1401 4.65993 -14.8448 -6.36069 TIMING: 45838000 CPU: 28588.2, 0.00841079/step Wall: 28588.2, 0.00841079/step, 9.72381 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45838000 1884.5303 10268.3783 6896.5442 75.2732 -67946.3600 -675.3491 0.0000 0.0000 21986.2896 -27510.6934 310.7474 -49496.9831 -27330.4770 310.6281 -535.8462 -510.7426 309813.8399 1.6041 1.6395 LDB: ============= START OF LOAD BALANCING ============== 28592.7 LDB: ============== END OF LOAD BALANCING =============== 28592.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28592.7 LDB: ============= START OF LOAD BALANCING ============== 28593.1 LDB: Largest compute 1136 load 0.044341 is 14.8% of average load 0.300374 LDB: Average compute 0.010249 is 3.4% of average load 0.300374 LDB: TIME 28593.1 LOAD: AVG 0.300374 MAX 0.327793 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28593.1 LOAD: AVG 0.300374 MAX 0.327793 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28593.1 LOAD: AVG 0.300374 MAX 0.316689 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28593.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28593.1 PRESSURE: 45838500 -26.7456 190.244 -209.44 190.244 -950.373 -118.667 -209.44 -118.667 -192.663 GPRESSURE: 45838500 -173.886 100.21 -204.858 -118.413 -905.404 -388.856 -227.626 -67.3274 -60.5995 PRESSAVG: 45838500 16.6217 -51.3363 -80.4762 -51.3363 -24.6168 -29.9652 -80.4762 -29.9652 9.36373 GPRESSAVG: 45838500 15.7224 -52.2946 -79.7565 -52.6405 -24.9246 -30.9483 -80.4254 -31.1566 9.4473 TIMING: 45838500 CPU: 28592.4, 0.00845959/step Wall: 28592.4, 0.00845958/step, 9.77904 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45838500 1867.4320 10299.8823 6906.0785 87.4795 -67698.8892 -719.6749 0.0000 0.0000 22026.2873 -27231.4046 311.3127 -49257.6919 -27062.3320 309.5358 -389.9273 -379.9630 311291.8162 0.4562 0.0817 PRESSURE: 45839000 -24.6668 -11.3147 49.1577 -11.3147 -163.742 224.699 49.1577 224.699 -434.7 GPRESSURE: 45839000 -14.4102 -123.499 64.9291 52.4043 -228.197 63.0642 127.295 246.872 -321.858 PRESSAVG: 45839000 95.689 -37.0382 0.128723 -37.0382 -114.972 -0.704483 0.128723 -0.704483 -14.2155 GPRESSAVG: 45839000 96.4434 -38.0273 -0.529481 -36.2274 -115.33 -1.52998 -0.177711 -1.05943 -13.639 TIMING: 45839000 CPU: 28596.7, 0.00843555/step Wall: 28596.7, 0.00843555/step, 9.75009 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45839000 1907.9322 10316.1821 6884.6709 98.9976 -68129.3057 -485.8035 0.0000 0.0000 21756.8234 -27650.5030 307.5042 -49407.3264 -27486.3089 309.5621 -207.7028 -188.1549 311180.3297 -11.1663 -10.8419 PRESSURE: 45839500 -179.316 -408.51 191.111 -408.51 -54.2055 -60.8224 191.111 -60.8224 -433.104 GPRESSURE: 45839500 -102.65 -288.612 229.649 -214.471 -134.619 -157.335 350.952 -80.7047 -420.323 PRESSAVG: 45839500 41.1769 66.5086 21.3838 66.5086 -39.0573 -38.3847 21.3838 -38.3847 -4.63823 GPRESSAVG: 45839500 37.3712 67.1031 22.0451 65.0412 -40.2451 -37.7166 20.3824 -39.5476 -3.43926 TIMING: 45839500 CPU: 28600.9, 0.00845418/step Wall: 28600.9, 0.00845418/step, 9.77045 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45839500 1936.6983 10276.7802 6856.5889 69.0127 -68166.5360 -370.4837 0.0000 0.0000 21846.3882 -27551.5513 308.7700 -49397.9395 -27378.7466 308.8871 -222.2085 -219.1974 310944.3363 -0.8396 -2.1044 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 ============== 28606.6 LDB: Largest compute 1480 load 0.043617 is 14.5% of average load 0.300788 LDB: Average compute 0.010270 is 3.4% of average load 0.300788 LDB: TIME 28606.6 LOAD: AVG 0.300788 MAX 0.326853 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28606.6 LOAD: AVG 0.300788 MAX 0.326853 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28606.6 LOAD: AVG 0.300788 MAX 0.317104 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28606.6 LDB: =============== DONE WITH MIGRATION ================ 28606.6 Info: useSync: 1 useProxySync: 0 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 -56.322 -129.766 95.849 -129.766 -177.946 -463.511 95.849 -463.511 -58.0549 GPRESSURE: 45840000 26.5444 -70.2899 65.9869 109.517 -108.93 -383.038 247.313 -16.1324 -133.69 PRESSAVG: 45840000 13.3067 2.86429 -3.97009 2.86429 -10.7929 -27.3599 -3.97009 -27.3599 -20.7804 GPRESSAVG: 45840000 15.3925 4.04836 -2.63646 4.06436 -9.16746 -28.1552 -6.37131 -26.8909 -20.6032 TIMING: 45840000 CPU: 28605.2, 0.0085557/step Wall: 28605.2, 0.0085557/step, 9.88658 hours remaining, 3875.109375 MB of memory 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 1828.6984 10414.5124 6878.3980 85.2303 -67831.0707 -613.7016 0.0000 0.0000 21977.6537 -27260.2795 310.6253 -49237.9332 -27077.6092 309.9268 -97.4408 -72.0255 311263.4704 -6.0889 -4.7927 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45840000 PRESSURE: 45840500 -117.511 -43.452 -123.762 -43.452 35.9696 144.891 -123.762 144.891 -550.767 GPRESSURE: 45840500 -190.077 -40.5317 -100.916 -161.912 -1.74794 170.918 67.9274 -6.52443 -397.729 PRESSAVG: 45840500 14.6949 7.76836 -46.5416 7.76836 -12.5409 -32.8342 -46.5416 -32.8342 -1.19219 GPRESSAVG: 45840500 15.126 6.88579 -45.6377 8.02457 -11.3845 -33.5022 -46.7339 -33.0064 -0.431023 TIMING: 45840500 CPU: 28609.4, 0.00841657/step Wall: 28609.4, 0.00841657/step, 9.72464 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45840500 1815.5531 10362.8572 6837.1828 70.2241 -67627.6106 -676.1810 0.0000 0.0000 21985.1135 -27232.8610 310.7307 -49217.9744 -27061.4272 310.9277 -210.7697 -196.5179 311674.0409 0.3206 1.1035 PRESSURE: 45841000 368.811 393.083 -147.727 393.083 -529.086 -183.388 -147.727 -183.388 -189.028 GPRESSURE: 45841000 406.365 515.104 -144.242 335.952 -506.893 -77.1444 -74.4046 111.399 -261.336 PRESSAVG: 45841000 -55.0525 13.051 -11.242 13.051 -3.44512 -32.0894 -11.242 -32.0894 12.4022 GPRESSAVG: 45841000 -54.6032 12.496 -12.2985 13.334 -2.69571 -31.8768 -11.6115 -32.3816 11.3575 TIMING: 45841000 CPU: 28613.6, 0.00837214/step Wall: 28613.6, 0.00837214/step, 9.67215 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45841000 1824.8642 10346.1248 6905.8701 70.9001 -67409.9642 -660.8389 0.0000 0.0000 22073.3808 -26849.6631 311.9783 -48923.0439 -26674.1294 311.9446 -116.4344 -120.6213 312290.0442 -15.3651 -15.3138 PRESSURE: 45841500 635.382 -49.4225 292.631 -49.4225 -135.242 344.312 292.631 344.312 -719.809 GPRESSURE: 45841500 603.508 -131.732 372.819 -65.3469 -93.3351 303.071 291.119 303.308 -683.082 PRESSAVG: 45841500 18.097 15.3641 37.2651 15.3641 12.0401 -15.6259 37.2651 -15.6259 8.88249 GPRESSAVG: 45841500 19.3591 16.2981 36.8079 15.6559 9.77776 -16.0526 35.9186 -15.9401 10.4864 TIMING: 45841500 CPU: 28617.8, 0.00845349/step Wall: 28617.8, 0.00845349/step, 9.76495 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45841500 1878.4792 10399.7653 6839.6105 81.2147 -67838.3824 -555.7015 0.0000 0.0000 22121.0565 -27073.9577 312.6521 -49195.0142 -26902.9885 312.2003 -73.2226 -57.6365 310901.0534 13.0065 13.2077 LDB: ============= START OF LOAD BALANCING ============== 28619.8 LDB: ============== END OF LOAD BALANCING =============== 28619.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28619.8 LDB: ============= START OF LOAD BALANCING ============== 28620.1 LDB: Largest compute 3032 load 0.043018 is 14.4% of average load 0.299438 LDB: Average compute 0.010216 is 3.4% of average load 0.299438 LDB: TIME 28620.1 LOAD: AVG 0.299438 MAX 0.329569 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28620.1 LOAD: AVG 0.299438 MAX 0.329569 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28620.1 LOAD: AVG 0.299438 MAX 0.3156 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28620.1 LDB: =============== DONE WITH MIGRATION ================ 28620.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45842000 -440.634 387.238 53.3429 387.238 -30.5008 238.997 53.3429 238.997 -294.69 GPRESSURE: 45842000 -370.389 387.251 -22.8954 396.033 -3.72455 338.754 254.489 115.642 -340.156 PRESSAVG: 45842000 26.5097 54.0083 11.9337 54.0083 -39.4835 -15.4777 11.9337 -15.4777 13.8707 GPRESSAVG: 45842000 25.0466 51.1827 10.7981 55.3866 -40.2079 -14.4793 11.9448 -14.8661 14.701 TIMING: 45842000 CPU: 28622, 0.00845072/step Wall: 28622, 0.00845072/step, 9.76058 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45842000 1903.8153 10452.0076 6869.1521 84.6464 -67981.1411 -512.5753 0.0000 0.0000 22053.8424 -27130.2526 311.7021 -49184.0949 -26961.3322 310.3781 -255.2751 -238.0897 311745.2054 0.2990 -0.1534 PRESSURE: 45842500 53.0638 29.6863 241.096 29.6863 52.1857 -75.8019 241.096 -75.8019 -407.469 GPRESSURE: 45842500 32.7688 175.456 138.128 85.5278 186.118 44.2072 226.425 127.908 -414.167 PRESSAVG: 45842500 3.41279 -14.3938 35.266 -14.3938 -20.5501 -10.468 35.266 -10.468 -20.8762 GPRESSAVG: 45842500 2.79824 -13.3428 34.2193 -15.181 -19.2721 -12.6035 34.2093 -9.22303 -21.8125 TIMING: 45842500 CPU: 28626.2, 0.00839974/step Wall: 28626.2, 0.00839974/step, 9.70053 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45842500 1870.8583 10385.8882 6781.9921 75.4090 -67576.8447 -822.7646 0.0000 0.0000 21991.5952 -27293.8666 310.8223 -49285.4617 -27120.8577 310.7502 -100.7399 -65.0933 311874.4408 -12.6712 -12.7621 PRESSURE: 45843000 -184.537 -90.5425 186.906 -90.5425 167.982 -160.022 186.906 -160.022 85.7867 GPRESSURE: 45843000 -99.5316 15.5469 0.626579 -87.5227 46.416 -232.763 146.261 23.9054 185.924 PRESSAVG: 45843000 -94.6069 18.4962 37.2201 18.4962 8.72221 18.3659 37.2201 18.3659 -21.759 GPRESSAVG: 45843000 -93.6105 18.4232 37.5686 19.1582 7.4518 18.431 34.9263 15.7346 -22.5717 TIMING: 45843000 CPU: 28630.4, 0.00844228/step Wall: 28630.4, 0.00844228/step, 9.74849 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45843000 1802.3866 10335.5814 6907.2318 91.6092 -67766.0927 -659.6999 0.0000 0.0000 22077.8570 -27211.1265 312.0415 -49288.9835 -27034.8880 311.4070 23.0771 44.2694 309564.9725 -35.8812 -36.2435 LDB: ============= START OF LOAD BALANCING ============== 28633.2 LDB: ============== END OF LOAD BALANCING =============== 28633.2 LDB: =============== DONE WITH MIGRATION ================ 28633.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28633.6 LDB: Largest compute 1136 load 0.043666 is 14.5% of average load 0.300630 LDB: Average compute 0.010230 is 3.4% of average load 0.300630 LDB: TIME 28633.6 LOAD: AVG 0.30063 MAX 0.322648 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28633.6 LOAD: AVG 0.30063 MAX 0.322648 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28633.6 LOAD: AVG 0.30063 MAX 0.316441 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28633.6 LDB: =============== DONE WITH MIGRATION ================ 28633.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45843500 -796.755 52.8193 149.137 52.8193 -136.214 118.648 149.137 118.648 -175.184 GPRESSURE: 45843500 -706.278 -169.554 241.829 -67.6429 -92.1936 249.783 80.0952 167.963 -308.708 PRESSAVG: 45843500 -41.6077 -49.3662 38.1353 -49.3662 39.9265 -16.794 38.1353 -16.794 -13.9822 GPRESSAVG: 45843500 -42.6487 -47.0502 37.7218 -50.7173 38.0708 -14.6373 38.224 -18.9354 -15.6171 TIMING: 45843500 CPU: 28634.6, 0.00841289/step Wall: 28634.6, 0.00841289/step, 9.71338 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45843500 1901.4484 10455.5591 6891.0802 82.3172 -67674.6262 -632.4218 0.0000 0.0000 21835.4303 -27141.2128 308.6152 -48976.6431 -26973.9166 311.0565 -369.3842 -369.0597 311863.2365 -5.2211 -6.7317 PRESSURE: 45844000 265.628 -183.782 -436.823 -183.782 587.141 148.028 -436.823 148.028 125.92 GPRESSURE: 45844000 213.423 -144.181 -179.819 -153.105 636.333 181.972 -466.907 65.5471 187.296 PRESSAVG: 45844000 -63.5358 -46.2434 -47.4035 -46.2434 51.1312 -27.3395 -47.4035 -27.3395 -2.51003 GPRESSAVG: 45844000 -62.7144 -47.7024 -48.9948 -45.4316 51.3506 -27.6904 -46.3058 -28.3374 -2.82553 TIMING: 45844000 CPU: 28638.9, 0.00844402/step Wall: 28638.9, 0.00844402/step, 9.74815 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45844000 1856.5179 10353.4053 6858.9050 81.7794 -67816.0649 -426.8821 0.0000 0.0000 21930.4266 -27161.9128 309.9578 -49092.3394 -26993.5502 310.6748 326.2298 345.6841 309978.0298 -4.9715 -4.7298 PRESSURE: 45844500 -230.473 -65.7414 447.883 -65.7414 -1015.39 -92.5759 447.883 -92.5759 -165.967 GPRESSURE: 45844500 -324.628 -70.7986 517.223 -144.18 -740.52 81.1453 57.7576 106.876 -267.611 PRESSAVG: 45844500 -3.68584 -17.1611 32.2667 -17.1611 -1.91197 -47.6312 32.2667 -47.6312 -10.012 GPRESSAVG: 45844500 -4.80558 -16.8831 32.0492 -18.9241 -0.924882 -47.9187 31.8161 -48.1206 -9.09221 TIMING: 45844500 CPU: 28643.1, 0.00853035/step Wall: 28643.1, 0.00853035/step, 9.84663 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45844500 1889.2004 10407.5982 6843.6328 91.6611 -67802.7210 -581.6969 0.0000 0.0000 21959.2950 -27193.0303 310.3658 -49152.3253 -27024.2420 311.5167 -470.6103 -444.2530 309704.1412 -5.2033 -4.9409 LDB: ============= START OF LOAD BALANCING ============== 28646.8 LDB: ============== END OF LOAD BALANCING =============== 28646.8 LDB: =============== DONE WITH MIGRATION ================ 28646.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28647.1 LDB: Largest compute 140 load 0.042952 is 14.3% of average load 0.299880 LDB: Average compute 0.010261 is 3.4% of average load 0.299880 LDB: TIME 28647.1 LOAD: AVG 0.29988 MAX 0.324042 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28647.1 LOAD: AVG 0.29988 MAX 0.324042 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28647.1 LOAD: AVG 0.29988 MAX 0.315567 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28647.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28647.1 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 -61.0687 -165.683 77.3888 -165.683 348.967 -634.844 77.3888 -634.844 -443.146 GPRESSURE: 45845000 113.298 -242.277 202.628 -112.529 348.598 -599.22 -18.1614 -646.462 -611.048 PRESSAVG: 45845000 1.54188 -86.6965 72.6539 -86.6965 -12.7896 -66.5116 72.6539 -66.5116 19.4648 GPRESSAVG: 45845000 2.10775 -86.5225 72.8815 -85.3474 -13.0783 -66.3101 74.0731 -67.9454 21.0008 TIMING: 45845000 CPU: 28647.4, 0.00853316/step Wall: 28647.4, 0.00853317/step, 9.8487 hours remaining, 3875.109375 MB of memory 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 1884.9698 10271.7659 6858.8449 80.2746 -68018.8777 -580.0589 0.0000 0.0000 21935.7674 -27567.3140 310.0333 -49503.0814 -27395.7378 309.6336 -51.7491 -49.7176 311758.3585 2.7390 3.3434 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45845000 PRESSURE: 45845500 -414.819 -186.042 30.1037 -186.042 -348.485 72.0991 30.1037 72.0991 16.244 GPRESSURE: 45845500 -223.764 -218.931 91.3289 -205.331 -439.688 -29.1935 40.4603 -118.397 -17.7017 PRESSAVG: 45845500 -95.7431 -97.669 54.9846 -97.669 111.091 -38.5015 54.9846 -38.5015 15.792 GPRESSAVG: 45845500 -95.7352 -97.6826 53.4838 -95.9941 112.462 -38.3296 57.3488 -41.0936 14.88 TIMING: 45845500 CPU: 28651.6, 0.00834916/step Wall: 28651.6, 0.00834916/step, 9.63517 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45845500 1894.9870 10288.1588 6873.9499 101.6875 -67931.7795 -559.2339 0.0000 0.0000 22067.3864 -27264.8438 311.8936 -49332.2301 -27105.5948 309.4671 -249.0198 -227.0510 311293.5119 10.3798 10.5355 PRESSURE: 45846000 -23.0389 -186.834 -68.1879 -186.834 261.415 -251.693 -68.1879 -251.693 365.475 GPRESSURE: 45846000 7.29484 -155.294 -190.695 -26.3626 281.024 -205.044 -93.084 -260.432 385.003 PRESSAVG: 45846000 3.90849 -114.575 8.64908 -114.575 -20.3463 -4.40327 8.64908 -4.40327 -19.11 GPRESSAVG: 45846000 3.95154 -114.556 9.75952 -115.398 -21.3517 -3.70493 7.81464 -3.888 -18.4131 TIMING: 45846000 CPU: 28655.8, 0.00843792/step Wall: 28655.8, 0.00843792/step, 9.73642 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45846000 1843.5092 10361.7837 6896.9555 82.5496 -67902.2262 -418.8333 0.0000 0.0000 22025.5838 -27110.6777 311.3027 -49136.2616 -26932.7210 310.9525 201.2837 224.4405 310418.9074 -11.8493 -11.9378 LDB: ============= START OF LOAD BALANCING ============== 28660.3 LDB: ============== END OF LOAD BALANCING =============== 28660.3 LDB: =============== DONE WITH MIGRATION ================ 28660.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28660.6 LDB: Largest compute 278 load 0.041153 is 13.7% of average load 0.301077 LDB: Average compute 0.010270 is 3.4% of average load 0.301077 LDB: TIME 28660.6 LOAD: AVG 0.301077 MAX 0.323695 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28660.6 LOAD: AVG 0.301077 MAX 0.323695 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28660.6 LOAD: AVG 0.301077 MAX 0.317479 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28660.6 LDB: =============== DONE WITH MIGRATION ================ 28660.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45846500 -178.95 -360.847 -2.58548 -360.847 832.743 361.713 -2.58548 361.713 -478.269 GPRESSURE: 45846500 -177.851 -399.708 57.6958 -46.9119 813.229 416.779 77.9985 291.543 -360.12 PRESSAVG: 45846500 34.5764 -56.5975 15.6374 -56.5975 -17.845 -30.4751 15.6374 -30.4751 18.84 GPRESSAVG: 45846500 34.944 -55.8149 17.0306 -57.2475 -17.2527 -30.4567 14.744 -29.7633 18.7275 TIMING: 45846500 CPU: 28660, 0.00840682/step Wall: 28660, 0.00840682/step, 9.69937 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45846500 1865.2067 10440.9752 6852.4042 76.7285 -67700.8499 -733.8623 0.0000 0.0000 22047.9055 -27151.4920 311.6182 -49199.3975 -26975.7774 310.9722 58.5080 91.7525 310952.3505 11.8571 12.1396 PRESSURE: 45847000 80.9269 -291.786 107.792 -291.786 -50.8389 -328.011 107.792 -328.011 137.585 GPRESSURE: 45847000 49.958 -52.7745 47.7916 -475.253 -65.4978 -83.1702 222.241 -443.826 216.447 PRESSAVG: 45847000 59.4638 -24.8433 68.6187 -24.8433 0.776247 20.0648 68.6187 20.0648 8.90932 GPRESSAVG: 45847000 55.3484 -25.7765 67.8946 -25.1263 1.22142 20.72 70.3211 19.7032 9.36566 TIMING: 45847000 CPU: 28664.2, 0.0084277/step Wall: 28664.2, 0.0084277/step, 9.72229 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45847000 1827.1649 10402.8096 6877.3060 91.4921 -67815.5727 -580.6215 0.0000 0.0000 21985.1291 -27212.2925 310.7310 -49197.4216 -27035.0386 310.9415 55.8911 66.9690 310144.1820 23.0498 21.9785 PRESSURE: 45847500 -177.152 -67.6735 -96.3006 -67.6735 56.9505 -121.861 -96.3006 -121.861 -149.96 GPRESSURE: 45847500 4.74534 -29.5311 -232.138 -194.135 12.1193 -93.3824 -31.1708 -160.437 -175.607 PRESSAVG: 45847500 -60.4269 -77.4044 65.1534 -77.4044 22.7895 -1.55142 65.1534 -1.55142 5.06401 GPRESSAVG: 45847500 -59.4241 -76.6048 65.8762 -77.3534 21.7225 -1.56986 63.2522 -2.5109 5.85876 TIMING: 45847500 CPU: 28668.4, 0.00840148/step Wall: 28668.4, 0.00840148/step, 9.69087 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45847500 1912.5223 10248.9614 6856.1744 83.8813 -67918.9786 -344.3083 0.0000 0.0000 22038.7263 -27123.0212 311.4885 -49161.7475 -26937.7475 311.7729 -90.0540 -52.9142 311301.7036 -10.8578 -10.6142 LDB: ============= START OF LOAD BALANCING ============== 28673.8 LDB: ============== END OF LOAD BALANCING =============== 28673.8 LDB: =============== DONE WITH MIGRATION ================ 28673.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28674.1 LDB: Largest compute 1480 load 0.042964 is 14.3% of average load 0.299773 LDB: Average compute 0.010242 is 3.4% of average load 0.299773 LDB: TIME 28674.1 LOAD: AVG 0.299773 MAX 0.32514 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28674.1 LOAD: AVG 0.299773 MAX 0.32514 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28674.1 LOAD: AVG 0.299773 MAX 0.31626 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28674.1 LDB: =============== DONE WITH MIGRATION ================ 28674.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45848000 320.017 212.967 -209.334 212.967 -289.115 342.877 -209.334 342.877 -166.053 GPRESSURE: 45848000 393.303 174.319 -126.982 152.048 -198.181 220.822 -231.667 286.598 -269.055 PRESSAVG: 45848000 45.6011 -60.8544 -8.76636 -60.8544 2.27385 18.4021 -8.76636 18.4021 -2.76058 GPRESSAVG: 45848000 44.8559 -63.3034 -8.88948 -60.0378 3.69288 16.8058 -9.37209 19.4445 -3.75757 TIMING: 45848000 CPU: 28672.6, 0.00845453/step Wall: 28672.6, 0.00845453/step, 9.75089 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45848000 1845.8347 10442.1155 6852.6890 86.9256 -67691.3690 -704.2195 0.0000 0.0000 22040.7784 -27127.2453 311.5175 -49168.0237 -26954.1183 311.3119 -45.0506 -24.6445 310398.6570 15.0381 14.9304 PRESSURE: 45848500 189.741 253.883 -233.009 253.883 66.0627 62.9357 -233.009 62.9357 -795.697 GPRESSURE: 45848500 193.276 160.307 -343.877 76.4634 78.4778 15.1522 -80.4417 94.4357 -744.992 PRESSAVG: 45848500 -17.211 -31.7644 -62.6687 -31.7644 -10.2297 -25.6214 -62.6687 -25.6214 -5.5875 GPRESSAVG: 45848500 -15.9851 -31.703 -63.3505 -32.7062 -12.9659 -25.3302 -62.2888 -26.0124 -4.85712 TIMING: 45848500 CPU: 28676.8, 0.00838146/step Wall: 28676.8, 0.00838146/step, 9.66545 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45848500 1863.2891 10310.7246 6926.0976 88.2054 -67487.7494 -869.7149 0.0000 0.0000 22015.5779 -27153.5697 311.1613 -49169.1476 -26985.0985 311.4186 -179.9646 -157.7461 310334.4966 -11.0094 -11.2694 PRESSURE: 45849000 -41.4847 -370.061 50.5457 -370.061 -36.6361 -53.222 50.5457 -53.222 -315.611 GPRESSURE: 45849000 -82.7697 -287.135 -116.472 -248.895 -72.5883 16.2853 60.0628 -56.5556 -204.646 PRESSAVG: 45849000 8.01742 -31.4247 52.3803 -31.4247 43.658 -56.9001 52.3803 -56.9001 -8.93434 GPRESSAVG: 45849000 6.33972 -32.7509 52.2068 -28.4626 44.025 -56.277 52.8505 -58.0794 -9.75093 TIMING: 45849000 CPU: 28681.1, 0.00852143/step Wall: 28681.1, 0.00852144/step, 9.82569 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45849000 1908.3937 10332.9189 6853.7296 73.6318 -67645.5038 -806.3859 0.0000 0.0000 21883.9500 -27399.2658 309.3009 -49283.2157 -27234.0410 310.6500 -131.2440 -120.0012 311447.3903 14.2470 13.5379 PRESSURE: 45849500 314.972 -240.081 116.177 -240.081 133.237 253.451 116.177 253.451 388.488 GPRESSURE: 45849500 365.066 -236.042 107.148 -221.822 46.0453 154.824 20.1123 137.911 439.077 PRESSAVG: 45849500 43.4529 -61.2733 57.0009 -61.2733 0.883423 -8.41723 57.0009 -8.41723 12.1539 GPRESSAVG: 45849500 42.5 -60.9894 56.4381 -62.3722 0.130805 -9.02132 58.4115 -7.467 10.9292 TIMING: 45849500 CPU: 28685.3, 0.00842624/step Wall: 28685.3, 0.00842624/step, 9.71475 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45849500 1869.0499 10239.9040 6863.3660 98.3746 -67914.0531 -581.2744 0.0000 0.0000 21930.1862 -27494.4467 309.9544 -49424.6329 -27321.9726 310.4452 278.8991 283.3959 310229.8867 18.8300 17.8533 LDB: ============= START OF LOAD BALANCING ============== 28687.3 LDB: ============== END OF LOAD BALANCING =============== 28687.3 LDB: =============== DONE WITH MIGRATION ================ 28687.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28687.6 LDB: Largest compute 2942 load 0.041288 is 13.7% of average load 0.301452 LDB: Average compute 0.010290 is 3.4% of average load 0.301452 LDB: TIME 28687.6 LOAD: AVG 0.301452 MAX 0.325962 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28687.6 LOAD: AVG 0.301452 MAX 0.325962 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28687.6 LOAD: AVG 0.301452 MAX 0.318011 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28687.6 LDB: =============== DONE WITH MIGRATION ================ 28687.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45850000 -107.626 160.748 221.751 160.748 -58.4988 421.379 221.751 421.379 -106.76 GPRESSURE: 45850000 -71.373 170.534 133.494 -9.33381 160.407 445.894 229.07 160.202 -322.907 PRESSAVG: 45850000 46.1948 -10.3969 76.6527 -10.3969 -6.4403 45.564 76.6527 45.564 13.4276 GPRESSAVG: 45850000 46.0032 -11.5232 76.8909 -10.8576 -5.76494 47.7203 75.2081 45.9142 11.5904 TIMING: 45850000 CPU: 28689.5, 0.00846231/step Wall: 28689.5, 0.00846231/step, 9.75517 hours remaining, 3875.109375 MB of memory 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 1863.5737 10269.0147 6864.8038 81.8502 -67860.7260 -677.8699 0.0000 0.0000 22018.9394 -27440.4141 311.2088 -49459.3536 -27267.6244 309.7621 -90.9615 -77.9576 310610.8292 17.7274 17.2762 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45850000 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: 45850500 -85.6662 -194.164 79.2912 -194.164 766.99 54.6896 79.2912 54.6896 770.851 GPRESSURE: 45850500 -69.4326 -146.424 77.9018 -126.224 787.977 189.875 14.3315 90.5619 826.499 PRESSAVG: 45850500 16.5963 -43.3074 52.1421 -43.3074 95.4375 1.21467 52.1421 1.21467 1.68672 GPRESSAVG: 45850500 14.8666 -42.1128 52.1012 -41.482 95.7638 -0.596148 52.1132 2.98455 2.4522 TIMING: 45850500 CPU: 28693.8, 0.00851346/step Wall: 28693.8, 0.00851346/step, 9.81294 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45850500 1788.3248 10308.1143 6835.7389 89.6701 -68027.5852 -395.9933 0.0000 0.0000 21773.8907 -27627.8397 307.7454 -49401.7304 -27466.4579 309.6407 484.0584 515.0146 310619.8564 37.9068 37.6942 PRESSURE: 45851000 226.811 -287.878 -53.4862 -287.878 816.056 100.969 -53.4862 100.969 985.841 GPRESSURE: 45851000 281.258 -39.2136 -142.229 -102.982 889.399 114.827 -84.1842 -29.4957 944.989 PRESSAVG: 45851000 29.5089 17.7977 56.8033 17.7977 21.5324 35.0067 56.8033 35.0067 17.9449 GPRESSAVG: 45851000 31.0913 17.3197 57.0242 17.5811 21.3389 33.9479 58.0939 33.5797 18.7519 TIMING: 45851000 CPU: 28698, 0.00845596/step Wall: 28698, 0.00845597/step, 9.7455 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45851000 1895.9771 10250.3083 6872.9716 78.3809 -67993.8290 -460.8416 0.0000 0.0000 21824.7978 -27532.2349 308.4649 -49357.0327 -27361.3683 308.5600 676.2360 705.2151 310808.0497 22.9954 23.7274 LDB: ============= START OF LOAD BALANCING ============== 28700.8 LDB: ============== END OF LOAD BALANCING =============== 28700.8 LDB: =============== DONE WITH MIGRATION ================ 28700.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28701.2 LDB: Largest compute 2961 load 0.040982 is 13.6% of average load 0.300388 LDB: Average compute 0.010254 is 3.4% of average load 0.300388 LDB: TIME 28701.2 LOAD: AVG 0.300388 MAX 0.324476 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28701.2 LOAD: AVG 0.300388 MAX 0.324476 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28701.2 LOAD: AVG 0.300388 MAX 0.316086 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28701.2 LDB: =============== DONE WITH MIGRATION ================ 28701.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45851500 -858.143 -136.48 89.5267 -136.48 -392.142 -393.033 89.5267 -393.033 137.242 GPRESSURE: 45851500 -837.331 -62.7827 274.773 -105.048 -224.303 -294.349 -175.938 -440.533 83.8099 PRESSAVG: 45851500 -32.9594 -10.5822 37.601 -10.5822 44.8174 -31.0445 37.601 -31.0445 54.9605 GPRESSAVG: 45851500 -33.5538 -11.2464 37.5338 -11.2378 43.4415 -30.7629 39.1668 -30.7638 54.3931 TIMING: 45851500 CPU: 28702.2, 0.00846061/step Wall: 28702.2, 0.00846061/step, 9.74968 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45851500 1899.4354 10387.5879 6847.6728 93.2566 -67798.1952 -543.0482 0.0000 0.0000 21774.0658 -27339.2249 307.7479 -49113.2907 -27166.5025 310.4398 -371.0140 -325.9414 310918.9057 22.2728 21.4269 PRESSURE: 45852000 -88.413 -498.355 -116.059 -498.355 -167.052 -135.749 -116.059 -135.749 -177.072 GPRESSURE: 45852000 -88.2094 -560.735 -40.5076 -313.317 -207.446 -147.812 -303.521 -49.1987 -60.4191 PRESSAVG: 45852000 40.6405 53.9905 20.3069 53.9905 -8.6144 -113.331 20.3069 -113.331 4.85332 GPRESSAVG: 45852000 42.5998 52.6249 21.5072 55.0177 -9.34382 -112.917 21.2835 -113.548 3.84756 TIMING: 45852000 CPU: 28706.4, 0.00839518/step Wall: 28706.4, 0.00839518/step, 9.67312 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45852000 1878.8201 10344.5892 6870.3406 80.8107 -68003.2476 -457.6605 0.0000 0.0000 21893.4944 -27392.8531 309.4358 -49286.3475 -27217.4431 310.0149 -144.1792 -118.6915 310702.1044 12.2931 12.3678 PRESSURE: 45852500 271.984 29.0188 -144.024 29.0188 -223.273 -3.98732 -144.024 -3.98732 -192.354 GPRESSURE: 45852500 309.683 50.1231 -32.4688 95.4142 -243.957 -215.81 -45.258 234.354 -67.7046 PRESSAVG: 45852500 -10.52 -75.3289 44.5663 -75.3289 35.4066 -55.5071 44.5663 -55.5071 -2.54145 GPRESSAVG: 45852500 -9.19868 -74.023 42.7998 -75.9902 35.2227 -55.2159 42.9903 -53.6602 -3.02761 TIMING: 45852500 CPU: 28710.7, 0.00840818/step Wall: 28710.7, 0.00840818/step, 9.68692 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45852500 1854.8398 10405.0420 6866.9364 80.3772 -67784.0722 -719.3516 0.0000 0.0000 22027.4647 -27268.7638 311.3293 -49296.2286 -27094.1080 310.3555 -47.8806 -0.6594 312442.2737 7.4484 7.6655 LDB: ============= START OF LOAD BALANCING ============== 28714.3 LDB: ============== END OF LOAD BALANCING =============== 28714.3 LDB: =============== DONE WITH MIGRATION ================ 28714.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28714.6 LDB: Largest compute 128 load 0.043342 is 14.5% of average load 0.299315 LDB: Average compute 0.010213 is 3.4% of average load 0.299315 LDB: TIME 28714.6 LOAD: AVG 0.299315 MAX 0.323354 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28714.6 LOAD: AVG 0.299315 MAX 0.323354 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28714.6 LOAD: AVG 0.299315 MAX 0.31571 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28714.6 LDB: =============== DONE WITH MIGRATION ================ 28714.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45853000 232.519 319.99 195.404 319.99 -50.0751 -113.707 195.404 -113.707 164.12 GPRESSURE: 45853000 282.11 162.898 62.9906 279.782 -97.1086 -219.936 218.775 -180.136 257.959 PRESSAVG: 45853000 -22.2919 -22.0541 5.21957 -22.0541 -61.5537 -3.21672 5.21957 -3.21672 -16.2465 GPRESSAVG: 45853000 -24.3894 -22.8233 7.97149 -22.5715 -62.3263 -3.41876 6.03518 -3.50969 -14.4845 TIMING: 45853000 CPU: 28714.9, 0.0084024/step Wall: 28714.9, 0.0084024/step, 9.6791 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45853000 1906.8814 10486.7379 6910.8144 77.2545 -67969.1170 -523.0772 0.0000 0.0000 21978.6143 -27131.8916 310.6389 -49110.5059 -26960.8041 311.0771 115.5215 147.6534 311691.8722 -33.3640 -33.7334 PRESSURE: 45853500 438.892 6.86912 126.249 6.86912 176.656 -352.038 126.249 -352.038 717.296 GPRESSURE: 45853500 567.724 -227.169 104.091 -141.993 172.278 -295.624 298.658 -344.72 654.626 PRESSAVG: 45853500 29.4846 -15.2368 26.9279 -15.2368 -25.6829 17.0282 26.9279 17.0282 18.1772 GPRESSAVG: 45853500 30.7561 -15.1475 25.8658 -15.5138 -25.1628 17.8906 27.958 18.4597 17.1953 TIMING: 45853500 CPU: 28719, 0.00838653/step Wall: 28719, 0.00838653/step, 9.65965 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45853500 1828.1831 10347.3973 6900.7005 74.3138 -67812.1970 -411.3639 0.0000 0.0000 21984.6981 -27088.2681 310.7249 -49072.9662 -26919.8116 311.5113 444.2812 464.8762 312207.0463 7.3263 7.5962 PRESSURE: 45854000 -145.803 3.24767 62.2202 3.24767 183.802 174.853 62.2202 174.853 211.084 GPRESSURE: 45854000 -186.512 -280.99 1.77441 -13.262 99.1594 252.998 34.6016 85.8149 346.341 PRESSAVG: 45854000 -16.6294 -41.0265 41.1021 -41.0265 12.8247 8.59699 41.1021 8.59699 -12.289 GPRESSAVG: 45854000 -19.3784 -40.9376 41.2327 -39.0538 14.7399 10.2373 41.5474 7.70404 -13.1935 TIMING: 45854000 CPU: 28723.3, 0.00850942/step Wall: 28723.3, 0.00850942/step, 9.80002 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45854000 1841.5516 10306.7687 6914.7805 79.7122 -68046.5014 -443.1225 0.0000 0.0000 22008.5471 -27338.2637 311.0619 -49346.8108 -27162.5949 311.5495 83.0275 86.3296 310834.9769 -5.3646 -5.9440 LDB: ============= START OF LOAD BALANCING ============== 28727.8 LDB: ============== END OF LOAD BALANCING =============== 28727.8 LDB: =============== DONE WITH MIGRATION ================ 28727.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28728.1 LDB: Largest compute 1282 load 0.042559 is 14.1% of average load 0.301316 LDB: Average compute 0.010241 is 3.4% of average load 0.301316 LDB: TIME 28728.1 LOAD: AVG 0.301316 MAX 0.324723 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28728.1 LOAD: AVG 0.301316 MAX 0.324723 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28728.1 LOAD: AVG 0.301316 MAX 0.317456 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28728.2 LDB: =============== DONE WITH MIGRATION ================ 28728.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45854500 499.512 339.84 40.0131 339.84 571.147 -175.84 40.0131 -175.84 600.284 GPRESSURE: 45854500 299.891 478.8 32.8969 295.774 687.794 -142.303 96.4421 -281.98 736.128 PRESSAVG: 45854500 -7.92285 39.9802 41.6888 39.9802 23.7975 -4.03412 41.6888 -4.03412 2.45663 GPRESSAVG: 45854500 -7.70656 41.39 41.1765 38.3038 22.4849 -4.77833 41.3619 -4.36653 4.50348 TIMING: 45854500 CPU: 28727.5, 0.00847864/step Wall: 28727.5, 0.00847864/step, 9.76339 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45854500 1797.1165 10276.6407 6865.0037 85.2801 -67870.7299 -481.5447 0.0000 0.0000 22080.4260 -27247.8078 312.0778 -49328.2338 -27079.7216 311.2533 556.9812 574.6042 310203.4997 6.1104 6.4273 PRESSURE: 45855000 -156.02 79.9241 -267.335 79.9241 487.261 51.7277 -267.335 51.7277 224.76 GPRESSURE: 45855000 -13.295 -202.66 -141.22 136.735 401.952 -103.273 -159.653 101.248 277.317 PRESSAVG: 45855000 -88.1587 41.4957 97.1662 41.4957 30.1264 -9.90442 97.1662 -9.90442 4.75716 GPRESSAVG: 45855000 -86.5515 42.7977 99.971 43.0722 31.3758 -8.14344 98.5384 -10.7113 4.97972 TIMING: 45855000 CPU: 28731.7, 0.00841993/step Wall: 28731.7, 0.00841993/step, 9.69462 hours remaining, 3875.109375 MB of memory 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 1854.6560 10368.1586 6861.3316 81.6215 -67981.1432 -490.8589 0.0000 0.0000 22145.6899 -27160.5445 313.0003 -49306.2343 -26981.9671 311.2761 185.3336 221.9914 311192.7502 -17.7584 -16.7320 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45855000 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: 45855500 25.0984 27.7598 -477.209 27.7598 -546.807 157.685 -477.209 157.685 511.354 GPRESSURE: 45855500 -57.8996 -147.693 -333.41 -43.2863 -311.899 144.796 -474.711 107.407 449.545 PRESSAVG: 45855500 -28.4112 6.87626 3.4535 6.87626 51.8338 -74.0377 3.4535 -74.0377 16.9624 GPRESSAVG: 45855500 -28.5776 7.02268 2.43195 10.3052 49.3803 -73.7053 3.5157 -72.9811 16.4651 TIMING: 45855500 CPU: 28736, 0.00845785/step Wall: 28736, 0.00845785/step, 9.7371 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45855500 1843.1918 10337.3136 6900.0465 80.7125 -67851.5324 -613.3444 0.0000 0.0000 22035.9304 -27267.6820 311.4490 -49303.6124 -27094.7223 310.4779 -3.4514 26.5821 310546.7198 13.4616 12.4226 LDB: ============= START OF LOAD BALANCING ============== 28741.3 LDB: ============== END OF LOAD BALANCING =============== 28741.3 LDB: =============== DONE WITH MIGRATION ================ 28741.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28741.7 LDB: Largest compute 1282 load 0.044002 is 14.7% of average load 0.299941 LDB: Average compute 0.010212 is 3.4% of average load 0.299941 LDB: TIME 28741.7 LOAD: AVG 0.299941 MAX 0.32149 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28741.7 LOAD: AVG 0.299941 MAX 0.32149 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28741.7 LOAD: AVG 0.299941 MAX 0.315997 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28741.7 LDB: =============== DONE WITH MIGRATION ================ 28741.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45856000 -857.639 -259.505 -185.262 -259.505 -47.8407 91.9234 -185.262 91.9234 -210.67 GPRESSURE: 45856000 -750.755 -300.205 -169.921 -462.074 -121.924 53.8657 209.517 58.4018 -237.68 PRESSAVG: 45856000 -101.861 7.97096 47.8385 7.97096 60.7525 -65.3133 47.8385 -65.3133 -18.7239 GPRESSAVG: 45856000 -101.725 9.27006 49.2175 6.54359 61.4038 -65.3294 48.7312 -65.1859 -18.162 TIMING: 45856000 CPU: 28740.2, 0.0084397/step Wall: 28740.2, 0.0084397/step, 9.71503 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45856000 1927.0932 10361.8402 6830.8845 72.6486 -67760.3217 -690.0824 0.0000 0.0000 21836.9949 -27420.9427 308.6373 -49257.9376 -27257.2452 310.2091 -372.0498 -370.1197 311950.6325 -19.9442 -19.4942 PRESSURE: 45856500 -159.591 -132.413 198.537 -132.413 297.83 -23.7431 198.537 -23.7431 -77.3308 GPRESSURE: 45856500 -52.793 -271.82 96.9546 -57.3599 244.461 -23.8999 120.189 20.8559 -74.6378 PRESSAVG: 45856500 29.4333 51.6601 9.15458 51.6601 22.0179 -34.8907 9.15458 -34.8907 0.709818 GPRESSAVG: 45856500 30.6513 51.4194 8.78262 53.1765 21.8658 -36.3228 6.88645 -34.768 -0.47333 TIMING: 45856500 CPU: 28744.4, 0.00843026/step Wall: 28744.4, 0.00843026/step, 9.70299 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45856500 1877.2359 10287.4832 6916.8689 89.0337 -68245.3617 -295.1520 0.0000 0.0000 21864.9911 -27504.9008 309.0330 -49369.8919 -27327.1413 310.6502 20.3026 39.0101 309995.4486 17.3870 17.3479 PRESSURE: 45857000 65.4945 -91.1632 -184.003 -91.1632 -29.718 -91.2609 -184.003 -91.2609 -408.963 GPRESSURE: 45857000 26.9136 -66.7341 -127.504 32.1574 -6.30253 -219.102 -91.9576 79.2338 -360.355 PRESSAVG: 45857000 -48.602 2.7451 -10.3295 2.74509 21.2374 -50.027 -10.3295 -50.027 -5.62325 GPRESSAVG: 45857000 -49.5881 1.74507 -10.3 2.41018 18.2257 -48.5569 -8.19829 -52.1214 -5.48215 TIMING: 45857000 CPU: 28748.6, 0.00842259/step Wall: 28748.6, 0.00842259/step, 9.69299 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45857000 1893.7615 10361.7585 6893.9246 90.6512 -67685.7155 -682.1743 0.0000 0.0000 21770.1694 -27357.6246 307.6928 -49127.7940 -27185.1747 309.8899 -124.3955 -113.2480 310279.9982 -10.9959 -12.2815 PRESSURE: 45857500 494.59 -126.506 -47.0094 -126.506 65.0257 314.098 -47.0094 314.098 303.547 GPRESSURE: 45857500 442.91 68.3117 29.6431 -159.439 266.651 404.07 -158.625 349.701 253.101 PRESSAVG: 45857500 -3.90057 72.2708 11.7819 72.2708 12.5165 -17.3474 11.7819 -17.3474 -17.6079 GPRESSAVG: 45857500 -4.71814 74.1543 13.1093 71.4236 13.4358 -18.7995 10.0459 -17.6175 -16.9498 TIMING: 45857500 CPU: 28752.8, 0.00842151/step Wall: 28752.8, 0.00842151/step, 9.69059 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45857500 1870.4830 10258.2023 6825.4829 74.3034 -67679.2586 -606.6110 0.0000 0.0000 22035.2532 -27222.1447 311.4394 -49257.3979 -27055.7391 309.7296 287.7210 320.8875 310934.6880 -2.9973 -2.7440 LDB: ============= START OF LOAD BALANCING ============== 28754.8 LDB: ============== END OF LOAD BALANCING =============== 28754.8 LDB: =============== DONE WITH MIGRATION ================ 28754.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28755.1 LDB: Largest compute 2961 load 0.043794 is 14.6% of average load 0.300385 LDB: Average compute 0.010250 is 3.4% of average load 0.300385 LDB: TIME 28755.1 LOAD: AVG 0.300385 MAX 0.32587 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28755.1 LOAD: AVG 0.300385 MAX 0.32587 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28755.2 LOAD: AVG 0.300385 MAX 0.316712 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28755.2 LDB: =============== DONE WITH MIGRATION ================ 28755.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45858000 -447.808 229.427 131.415 229.427 -626.412 -294.636 131.415 -294.636 -63.2649 GPRESSURE: 45858000 -286.217 245.182 122.12 131.421 -708.55 -146.53 175.002 -324.132 -100.483 PRESSAVG: 45858000 53.3463 6.98822 10.5961 6.98822 22.3927 -1.73506 10.5961 -1.73506 -11.7393 GPRESSAVG: 45858000 52.3593 6.48826 10.9402 5.48681 21.1373 -2.37484 13.1377 0.0794169 -11.8907 TIMING: 45858000 CPU: 28757.1, 0.00843342/step Wall: 28757.1, 0.00843342/step, 9.70312 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45858000 1916.7638 10290.6216 6847.6454 87.8083 -67907.7792 -717.9073 0.0000 0.0000 22125.0626 -27357.7848 312.7087 -49482.8474 -27180.6462 310.2956 -379.1616 -365.0832 311149.7056 21.3333 20.5353 PRESSURE: 45858500 290.503 415.95 -100.074 415.95 -8.00848 -201.815 -100.074 -201.815 408.907 GPRESSURE: 45858500 242.38 208.424 -155.993 139.601 -2.05495 -231.262 22.7558 -64.7588 406.568 PRESSAVG: 45858500 41.0314 -23.4275 8.58697 -23.4275 -86.3569 1.42177 8.58697 1.42177 11.8129 GPRESSAVG: 45858500 38.3639 -24.3232 9.37969 -24.1938 -86.9143 1.03553 7.88568 2.3623 11.34 TIMING: 45858500 CPU: 28761.2, 0.00836895/step Wall: 28761.2, 0.00836895/step, 9.62778 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45858500 1879.5492 10384.8055 6882.6676 88.3127 -68019.8682 -568.3307 0.0000 0.0000 22030.3934 -27322.4705 311.3707 -49352.8639 -27156.6538 310.1686 230.4671 215.6309 310047.9038 -11.1709 -12.4035 PRESSURE: 45859000 458.367 307.844 -294.298 307.844 558.003 -310.195 -294.298 -310.195 670.277 GPRESSURE: 45859000 589.692 231.408 -201.114 430.955 610.27 -346.884 -372.737 -322.68 549.312 PRESSAVG: 45859000 51.1124 12.49 5.76891 12.49 32.974 -9.14251 5.76891 -9.14251 -29.6639 GPRESSAVG: 45859000 52.4916 15.0358 5.3243 13.2667 34.4338 -8.29666 6.65852 -9.04885 -30.1546 TIMING: 45859000 CPU: 28765.4, 0.00840869/step Wall: 28765.4, 0.00840869/step, 9.67233 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45859000 1828.2792 10285.0738 6812.3013 79.7206 -67837.0065 -449.5657 0.0000 0.0000 22202.5338 -27078.6633 313.8037 -49281.1972 -26898.7702 310.5129 562.2157 583.0913 309702.0635 18.1408 18.9236 LDB: ============= START OF LOAD BALANCING ============== 28768.3 LDB: ============== END OF LOAD BALANCING =============== 28768.3 LDB: =============== DONE WITH MIGRATION ================ 28768.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28768.6 LDB: Largest compute 1480 load 0.041756 is 13.9% of average load 0.301037 LDB: Average compute 0.010262 is 3.4% of average load 0.301037 LDB: TIME 28768.6 LOAD: AVG 0.301037 MAX 0.328996 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28768.6 LOAD: AVG 0.301037 MAX 0.328996 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28768.6 LOAD: AVG 0.301037 MAX 0.317559 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28768.6 LDB: =============== DONE WITH MIGRATION ================ 28768.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45859500 973.742 90.1356 -175.101 90.1356 59.2008 -57.9177 -175.101 -57.9177 270.488 GPRESSURE: 45859500 901.079 -9.43554 -46.6477 124.856 319.901 -169.576 -103.796 315.435 130.925 PRESSAVG: 45859500 27.4486 59.5451 34.9436 59.5451 -69.012 55.3481 34.9436 55.3481 -1.47289 GPRESSAVG: 45859500 26.934 58.7542 37.9905 61.2295 -68.0448 55.2429 33.5611 54.3261 -0.380331 TIMING: 45859500 CPU: 28769.7, 0.00847352/step Wall: 28769.7, 0.00847352/step, 9.74572 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45859500 1798.6356 10356.2879 6837.8814 75.2306 -67810.7250 -576.6795 0.0000 0.0000 21854.8422 -27464.5269 308.8895 -49319.3691 -27284.2166 310.0961 434.4768 450.6352 310442.4962 -14.3454 -13.8304 PRESSURE: 45860000 55.4621 -50.1761 -64.9211 -50.1761 -283.921 180.582 -64.9211 180.582 64.5968 GPRESSURE: 45860000 87.1645 220.861 64.6807 -87.1245 -317.843 50.5857 -43.1887 133.151 150.286 PRESSAVG: 45860000 56.1477 -0.196658 -0.667973 -0.196658 -50.3628 -47.6825 -0.667973 -47.6825 8.65101 GPRESSAVG: 45860000 56.1988 1.3978 -1.0146 1.65492 -49.7434 -49.1739 0.799061 -46.3319 8.10459 TIMING: 45860000 CPU: 28773.9, 0.00848377/step Wall: 28773.9, 0.00848377/step, 9.75634 hours remaining, 3875.109375 MB of memory 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 1858.7768 10310.9822 6887.8809 75.2882 -67872.4821 -713.9078 0.0000 0.0000 22048.8966 -27404.5652 311.6322 -49453.4618 -27237.7278 309.7351 -54.6208 -26.7973 309893.1558 4.8120 4.8533 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45860000 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: 45860500 524.832 -163.557 426.452 -163.557 -229.84 62.8785 426.452 62.8785 -258.065 GPRESSURE: 45860500 438.936 -101.401 182.761 -71.3385 -309.231 62.8736 413.637 213.331 -64.9953 PRESSAVG: 45860500 81.4994 -20.4131 69.2219 -20.4131 -72.9336 -55.1333 69.2219 -55.1333 8.24133 GPRESSAVG: 45860500 82.3417 -19.7623 67.799 -19.4241 -72.1751 -54.2081 70.2265 -55.7471 5.85506 TIMING: 45860500 CPU: 28778.2, 0.00848956/step Wall: 28778.2, 0.00848956/step, 9.76181 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45860500 1827.2959 10324.8830 6874.1556 86.6713 -67869.2534 -567.6896 0.0000 0.0000 22074.9710 -27248.9663 312.0008 -49323.9373 -27075.4011 311.2967 12.3089 21.5699 309220.5208 5.6024 5.3405 LDB: ============= START OF LOAD BALANCING ============== 28781.8 LDB: ============== END OF LOAD BALANCING =============== 28781.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28781.8 LDB: ============= START OF LOAD BALANCING ============== 28782.2 LDB: Largest compute 130 load 0.042701 is 14.3% of average load 0.299276 LDB: Average compute 0.010243 is 3.4% of average load 0.299276 LDB: TIME 28782.2 LOAD: AVG 0.299276 MAX 0.322444 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28782.2 LOAD: AVG 0.299276 MAX 0.322444 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28782.2 LOAD: AVG 0.299276 MAX 0.315506 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28782.2 LDB: =============== DONE WITH MIGRATION ================ 28782.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45861000 -260.63 -96.152 267.297 -96.152 -1221.52 -218.195 267.297 -218.195 -649.596 GPRESSURE: 45861000 -108.662 -85.3871 135.619 -67.9056 -1349.56 -162.827 152.117 -265.251 -637.066 PRESSAVG: 45861000 24.3471 16.182 7.69494 16.182 -32.0831 -1.91169 7.69494 -1.91169 -15.8764 GPRESSAVG: 45861000 25.2839 17.3052 8.18725 14.1562 -30.3033 -2.50758 6.0128 -1.55894 -15.7015 TIMING: 45861000 CPU: 28782.4, 0.00846726/step Wall: 28782.4, 0.00846727/step, 9.735 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45861000 1884.5259 10356.3015 6865.4918 96.5692 -67637.5521 -887.6574 0.0000 0.0000 22166.4961 -27155.8250 313.2943 -49322.3211 -26991.2509 311.6226 -710.5829 -698.4296 311520.8749 -7.8708 -6.9070 PRESSURE: 45861500 98.1646 -197.723 -2.69177 -197.723 -167.958 -86.3792 -2.69177 -86.3792 -128.037 GPRESSURE: 45861500 31.4315 -399.661 -105.849 -216.499 -2.26534 -110.883 193.393 -179.277 -148.647 PRESSAVG: 45861500 73.1889 -44.1323 71.7746 -44.1323 -42.9904 -19.4122 71.7746 -19.4122 6.03224 GPRESSAVG: 45861500 73.6447 -43.1168 72.7485 -43.8641 -42.4504 -20.8165 73.5634 -18.7463 5.94114 TIMING: 45861500 CPU: 28786.6, 0.00846952/step Wall: 28786.6, 0.00846952/step, 9.73642 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45861500 1840.0848 10464.1738 6805.8542 79.3731 -67745.4728 -820.7276 0.0000 0.0000 21925.1663 -27451.5482 309.8835 -49376.7145 -27291.6825 310.6636 -65.9435 -39.8268 310249.2249 12.0769 12.3785 PRESSURE: 45862000 -391.127 -175.5 -504.223 -175.5 150.181 -401 -504.223 -401 -250.687 GPRESSURE: 45862000 -284.557 -197.77 -468.618 -145.445 121.27 -336.172 -401.211 -209.73 -279.434 PRESSAVG: 45862000 -25.1922 -17.922 17.0054 -17.922 -6.86359 22.4795 17.0054 22.4795 -9.57172 GPRESSAVG: 45862000 -25.9015 -16.4501 17.0599 -16.9601 -7.95334 21.3237 16.3404 21.1788 -9.66228 TIMING: 45862000 CPU: 28790.9, 0.00853364/step Wall: 28790.9, 0.00853364/step, 9.80895 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45862000 1858.9347 10418.7106 6867.4321 73.4441 -67921.3554 -506.0922 0.0000 0.0000 21891.6587 -27317.2673 309.4099 -49208.9260 -27141.5161 309.8693 -163.8777 -147.5736 311296.3387 -13.8758 -14.5057 LDB: ============= START OF LOAD BALANCING ============== 28795.4 LDB: ============== END OF LOAD BALANCING =============== 28795.4 LDB: =============== DONE WITH MIGRATION ================ 28795.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28795.8 LDB: Largest compute 1282 load 0.041973 is 14.0% of average load 0.300719 LDB: Average compute 0.010246 is 3.4% of average load 0.300719 LDB: TIME 28795.8 LOAD: AVG 0.300719 MAX 0.326375 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28795.8 LOAD: AVG 0.300719 MAX 0.326375 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28795.8 LOAD: AVG 0.300719 MAX 0.317106 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28795.8 LDB: =============== DONE WITH MIGRATION ================ 28795.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45862500 328.688 282.521 -116.279 282.521 469.378 -241.788 -116.279 -241.788 146.464 GPRESSURE: 45862500 358.75 228.014 -147.461 167.596 460.911 -324.565 -213.639 -265.716 243.261 PRESSAVG: 45862500 -6.9789 -21.1435 -41.2097 -21.1435 -70.5784 -24.7159 -41.2097 -24.7159 2.709 GPRESSAVG: 45862500 -7.11293 -18.973 -39.5025 -21.5743 -71.448 -24.8014 -44.0113 -23.5739 3.62365 TIMING: 45862500 CPU: 28795.2, 0.00855867/step Wall: 28795.2, 0.00855867/step, 9.83653 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45862500 1835.7654 10260.2630 6803.3374 76.7867 -67949.1588 -615.9833 0.0000 0.0000 22044.5779 -27544.4116 311.5712 -49588.9895 -27374.0656 309.6532 314.8433 354.3074 309872.6799 -24.9494 -24.9791 PRESSURE: 45863000 -156.731 -166.908 -74.9768 -166.908 196.155 -52.9781 -74.9768 -52.9781 703.214 GPRESSURE: 45863000 -65.4871 44.7438 -95.121 -89.1518 110.35 -36.1858 -264.88 103.342 781.299 PRESSAVG: 45863000 27.4244 -15.4796 -22.2984 -15.4796 6.53193 -34.8128 -22.2984 -34.8128 -9.3372 GPRESSAVG: 45863000 28.0495 -15.0855 -22.8415 -14.717 6.09695 -33.2281 -21.1901 -33.5158 -9.14882 TIMING: 45863000 CPU: 28799.4, 0.00844998/step Wall: 28799.4, 0.00844998/step, 9.71043 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45863000 1844.9684 10337.1382 6845.8694 77.9666 -67994.1288 -594.2719 0.0000 0.0000 21764.3240 -27718.1340 307.6102 -49482.4580 -27553.2738 309.2028 247.5460 275.3871 310158.9088 8.2064 8.3326 PRESSURE: 45863500 379.619 -74.857 103.471 -74.857 500.913 -353.589 103.471 -353.589 735.771 GPRESSURE: 45863500 278.601 -127.729 83.6355 -122.937 629.761 -610.211 178.092 -221.306 833.72 PRESSAVG: 45863500 -21.5247 -29.1865 19.2752 -29.1865 21.7962 -47.8748 19.2752 -47.8748 -46.494 GPRESSAVG: 45863500 -22.7926 -31.0194 20.306 -30.9362 22.7512 -46.3323 19.069 -47.817 -45.3997 TIMING: 45863500 CPU: 28803.6, 0.00847503/step Wall: 28803.6, 0.00847503/step, 9.73805 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45863500 1867.0690 10308.0460 6866.4238 90.6175 -68154.1024 -479.9246 0.0000 0.0000 21812.8094 -27689.0614 308.2954 -49501.8708 -27516.8081 308.7078 538.7676 580.6940 310767.7143 -15.4075 -15.1470 LDB: ============= START OF LOAD BALANCING ============== 28809 LDB: ============== END OF LOAD BALANCING =============== 28809 LDB: =============== DONE WITH MIGRATION ================ 28809 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28809.3 LDB: Largest compute 3195 load 0.042964 is 14.3% of average load 0.299697 LDB: Average compute 0.010244 is 3.4% of average load 0.299697 LDB: TIME 28809.4 LOAD: AVG 0.299697 MAX 0.325768 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28809.4 LOAD: AVG 0.299697 MAX 0.325768 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28809.4 LOAD: AVG 0.299697 MAX 0.315891 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28809.4 LDB: =============== DONE WITH MIGRATION ================ 28809.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45864000 540.133 -85.0148 -132.528 -85.0148 -390.874 -280.075 -132.528 -280.075 -712.944 GPRESSURE: 45864000 409.14 36.5796 73.9479 24.2926 -247.095 -288.767 -310.241 -385.608 -650.808 PRESSAVG: 45864000 -21.5447 24.1825 9.78511 24.1825 30.3126 -47.5572 9.78511 -47.5572 -12.5638 GPRESSAVG: 45864000 -23.7885 24.3193 9.43801 22.1649 29.2149 -48.7305 8.54582 -46.2068 -13.9265 TIMING: 45864000 CPU: 28807.9, 0.00851069/step Wall: 28807.9, 0.00851069/step, 9.77784 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45864000 1867.9073 10451.9810 6857.3194 77.5486 -67941.5328 -637.1951 0.0000 0.0000 21866.1920 -27457.7797 309.0499 -49323.9716 -27281.9448 309.6631 -187.8949 -162.9211 310166.2371 -1.2653 -2.8334 PRESSURE: 45864500 -376.625 181.995 -97.9258 181.995 -116.506 572.833 -97.9258 572.833 267.667 GPRESSURE: 45864500 -281.356 344.421 -39.9652 208.194 -155.581 409.246 -41.9353 445.003 238.926 PRESSAVG: 45864500 -10.8671 -9.7529 -18.4317 -9.7529 14.6853 -23.9549 -18.4317 -23.9549 -10.1294 GPRESSAVG: 45864500 -12.3492 -11.7614 -17.6349 -12.5259 14.9507 -23.756 -17.593 -25.3599 -10.6214 TIMING: 45864500 CPU: 28812.1, 0.00842888/step Wall: 28812.1, 0.00842888/step, 9.68268 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45864500 1862.9763 10328.1003 6891.2934 80.6035 -67794.4743 -744.9339 0.0000 0.0000 21929.5935 -27446.8412 309.9460 -49376.4348 -27274.0443 309.8967 -75.1548 -66.0038 310191.2204 -2.1037 -2.6733 WRITING COORDINATES TO DCD FILE AT STEP 45865000 WRITING COORDINATES TO RESTART FILE AT STEP 45865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45865000 162.87 -147.174 215.575 -147.174 227.64 -1.54734 215.575 -1.54734 415.323 GPRESSURE: 45865000 45.3632 -284.513 90.995 42.0644 358.778 -34.2774 65.8032 175.603 402.322 PRESSAVG: 45865000 -67.9744 -21.3756 -66.3148 -21.3756 -52.3686 57.4352 -66.3148 57.4352 6.05051 GPRESSAVG: 45865000 -68.7882 -22.9738 -66.3191 -20.1734 -52.8715 59.5161 -66.8756 58.9529 6.36178 TIMING: 45865000 CPU: 28816.4, 0.00849424/step Wall: 28816.4, 0.00849424/step, 9.75658 hours remaining, 3875.109375 MB of memory 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 1855.8427 10315.5394 6827.5396 82.7821 -68038.7550 -469.2216 0.0000 0.0000 21815.1860 -27611.0869 308.3290 -49426.2729 -27441.7215 309.4130 268.6110 268.8212 310303.2652 -38.0975 -38.4327 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45865000 PRESSURE: 45865500 -582.282 -208.332 -36.8405 -208.332 -188.616 69.5602 -36.8405 69.5602 155.178 GPRESSURE: 45865500 -374.984 -228.949 120.212 -246.763 -247.186 181.355 -307.573 -82.1998 -12.1449 PRESSAVG: 45865500 -3.1047 -34.9096 -27.9866 -34.9096 41.0872 57.9443 -27.9866 57.9443 25.901 GPRESSAVG: 45865500 -1.46911 -33.2724 -29.7988 -34.882 41.5482 58.3614 -29.5935 56.4003 24.7914 TIMING: 45865500 CPU: 28820.6, 0.00847098/step Wall: 28820.6, 0.00847098/step, 9.72868 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45865500 1873.7046 10348.8665 6860.9522 88.0648 -68024.1849 -661.8351 0.0000 0.0000 21820.0775 -27694.3543 308.3982 -49514.4318 -27523.1399 308.7252 -205.2400 -211.4386 311529.0812 21.2945 21.6235 LDB: ============= START OF LOAD BALANCING ============== 28822.6 LDB: ============== END OF LOAD BALANCING =============== 28822.6 LDB: =============== DONE WITH MIGRATION ================ 28822.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28822.9 LDB: Largest compute 87 load 0.042619 is 14.2% of average load 0.299751 LDB: Average compute 0.010233 is 3.4% of average load 0.299751 LDB: TIME 28822.9 LOAD: AVG 0.299751 MAX 0.325322 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28822.9 LOAD: AVG 0.299751 MAX 0.325322 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28822.9 LOAD: AVG 0.299751 MAX 0.31571 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28822.9 LDB: =============== DONE WITH MIGRATION ================ 28822.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45866000 -191.727 36.4364 187.252 36.4364 -441.701 -120.696 187.252 -120.696 267.212 GPRESSURE: 45866000 -274.863 -65.8549 189.892 83.3122 -272.87 14.8686 -1.26801 215.317 232.183 PRESSAVG: 45866000 -99.3551 13.7136 -26.273 13.7136 43.7668 23.0906 -26.273 23.0906 0.0530083 GPRESSAVG: 45866000 -99.1634 13.1838 -27.231 14.7316 43.143 21.8008 -24.9365 22.6186 0.132061 TIMING: 45866000 CPU: 28824.9, 0.00853894/step Wall: 28824.9, 0.00853894/step, 9.80555 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45866000 1893.4012 10350.6222 6855.3086 87.8232 -67768.1935 -716.3632 0.0000 0.0000 21977.4970 -27319.9045 310.6231 -49297.4015 -27142.6658 310.1497 -122.0721 -105.1834 310464.6914 -18.5117 -18.6294 PRESSURE: 45866500 434.112 131.12 -45.9854 131.12 -118.846 -123.223 -45.9854 -123.223 -255.225 GPRESSURE: 45866500 292.763 -81.0088 30.0697 121.658 -56.1937 -173.581 -8.98664 -202.855 -96.9722 PRESSAVG: 45866500 34.7966 -34.0897 -9.71778 -34.0897 4.41112 -24.2698 -9.71778 -24.2698 8.0052 GPRESSAVG: 45866500 36.7251 -35.3096 -8.5727 -33.3826 3.34073 -21.9962 -11.8966 -22.3223 5.47419 TIMING: 45866500 CPU: 28829.1, 0.00845992/step Wall: 28829.1, 0.00845992/step, 9.71363 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45866500 1887.4631 10321.0916 6865.0986 75.7296 -67810.7618 -766.8469 0.0000 0.0000 22093.8104 -27334.4153 312.2670 -49428.2257 -27159.8975 310.6153 20.0138 46.5323 310433.0015 15.7376 15.1800 PRESSURE: 45867000 373.663 -144.694 72.5339 -144.694 549.023 -250.511 72.5339 -250.511 674.789 GPRESSURE: 45867000 370.609 -115.3 175.382 -258.339 636.051 -192.456 25.0495 -164.754 658.875 PRESSAVG: 45867000 7.70237 -36.6523 -44.0884 -36.6523 5.5216 11.5859 -44.0884 11.5859 -3.22156 GPRESSAVG: 45867000 7.82827 -36.0219 -41.8284 -38.6464 4.73183 11.2572 -45.2391 10.9893 -4.1846 TIMING: 45867000 CPU: 28833.3, 0.00844592/step Wall: 28833.3, 0.00844592/step, 9.69639 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45867000 1834.6437 10304.9771 6898.7594 73.6543 -67645.7412 -600.5890 0.0000 0.0000 22023.9058 -27110.3899 311.2790 -49134.2957 -26940.8998 310.7432 532.4914 555.1782 309289.5887 3.3341 2.7918 LDB: ============= START OF LOAD BALANCING ============== 28836.1 LDB: ============== END OF LOAD BALANCING =============== 28836.1 LDB: =============== DONE WITH MIGRATION ================ 28836.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28836.5 LDB: Largest compute 1400 load 0.040446 is 13.4% of average load 0.301275 LDB: Average compute 0.010301 is 3.4% of average load 0.301275 LDB: TIME 28836.5 LOAD: AVG 0.301275 MAX 0.330104 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28836.5 LOAD: AVG 0.301275 MAX 0.330104 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28836.5 LOAD: AVG 0.301275 MAX 0.317785 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28836.5 LDB: =============== DONE WITH MIGRATION ================ 28836.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45867500 102.414 -423.267 507.668 -423.267 -310.76 -20.9443 507.668 -20.9443 -318.384 GPRESSURE: 45867500 7.49201 -141.029 515.378 -335.966 -157.444 -47.8684 468.21 48.87 -243.853 PRESSAVG: 45867500 25.2967 -16.9057 17.2673 -16.9057 -34.5783 -16.6925 17.2673 -16.6925 19.4653 GPRESSAVG: 45867500 22.3016 -17.5631 14.4092 -14.0032 -34.2683 -15.7053 19.1625 -16.1203 20.9678 TIMING: 45867500 CPU: 28837.5, 0.00843784/step Wall: 28837.5, 0.00843784/step, 9.68594 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45867500 1880.9189 10399.9800 6878.0321 69.2546 -67687.8199 -659.8473 0.0000 0.0000 21855.4087 -27264.0730 308.8975 -49119.4816 -27087.0000 310.7654 -175.5770 -131.2681 309847.8272 3.3945 3.0004 PRESSURE: 45868000 -518.098 -90.3022 108.855 -90.3022 -306.5 -212.046 108.855 -212.046 -532.16 GPRESSURE: 45868000 -535.658 -356.169 116.316 -162.915 -242.865 -216.632 -37.4261 -103.997 -544.115 PRESSAVG: 45868000 -21.4031 8.67495 69.7979 8.67495 66.6702 -14.8381 69.7979 -14.8381 24.5341 GPRESSAVG: 45868000 -22.575 9.07859 72.0121 5.0378 67.7226 -16.8303 67.9179 -14.3052 24.4285 TIMING: 45868000 CPU: 28841.7, 0.00841912/step Wall: 28841.7, 0.00841912/step, 9.66328 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45868000 1846.8473 10461.0883 6882.3497 93.9087 -67507.1235 -697.6411 0.0000 0.0000 21941.4454 -26979.1252 310.1135 -48920.5706 -26801.6605 310.6346 -452.2526 -440.8794 309646.8827 23.2671 23.1920 PRESSURE: 45868500 -522.318 -514.498 -168.183 -514.498 597.735 46.6518 -168.183 46.6518 -373.337 GPRESSURE: 45868500 -486.525 -545.985 -279.827 -503.863 563.807 148.996 -217.26 207.996 -303.15 PRESSAVG: 45868500 -7.84405 24.986 15.3702 24.986 34.2619 82.4883 15.3702 82.4883 -8.23175 GPRESSAVG: 45868500 -6.19645 24.8381 15.432 24.6195 34.3226 82.8018 15.6888 81.6951 -6.61295 TIMING: 45868500 CPU: 28846, 0.0084633/step Wall: 28846, 0.0084633/step, 9.71281 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45868500 1919.3892 10555.6728 6905.9615 80.6119 -67470.8291 -741.2174 0.0000 0.0000 22017.0967 -26733.3144 311.1828 -48750.4111 -26557.8194 313.0091 -99.3065 -75.2895 311107.4420 6.0620 7.1711 LDB: ============= START OF LOAD BALANCING ============== 28849.6 LDB: ============== END OF LOAD BALANCING =============== 28849.6 LDB: =============== DONE WITH MIGRATION ================ 28849.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28850 LDB: Largest compute 98 load 0.043163 is 14.4% of average load 0.299531 LDB: Average compute 0.010225 is 3.4% of average load 0.299531 LDB: TIME 28850 LOAD: AVG 0.299531 MAX 0.321627 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28850 LOAD: AVG 0.299531 MAX 0.321627 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28850 LOAD: AVG 0.299531 MAX 0.315759 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28850 LDB: =============== DONE WITH MIGRATION ================ 28850 Info: useSync: 1 useProxySync: 0 PRESSURE: 45869000 -532.265 164.695 -264.256 164.695 482.4 -195.442 -264.256 -195.442 171.027 GPRESSURE: 45869000 -484.23 10.8115 -184.471 146.938 452.081 -109.384 -156.562 -211.393 209.152 PRESSAVG: 45869000 -34.5408 -37.4502 20.2484 -37.4502 -7.61733 -32.5749 20.2484 -32.5749 16.5045 GPRESSAVG: 45869000 -34.0379 -36.9213 18.1983 -35.8064 -7.45352 -34.7316 20.3789 -31.3822 15.5565 TIMING: 45869000 CPU: 28850.2, 0.00843467/step Wall: 28850.2, 0.00843467/step, 9.67878 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45869000 1885.7925 10428.5141 6869.8526 87.3934 -67615.0740 -707.8578 0.0000 0.0000 21862.8557 -27188.5235 309.0028 -49051.3792 -27017.8436 311.6870 40.3874 59.0011 309584.3560 -8.5512 -8.6450 PRESSURE: 45869500 952.721 -42.4962 17.3512 -42.4962 297.76 454.574 17.3512 454.574 185.07 GPRESSURE: 45869500 874.15 -204.173 247.477 -118.843 323.688 431.147 -98.0483 391.506 400.036 PRESSAVG: 45869500 -8.69899 -59.692 -1.76617 -59.692 -3.21641 5.529 -1.76617 5.529 -44.634 GPRESSAVG: 45869500 -8.2818 -59.775 -1.29083 -58.7544 -1.88966 5.64519 -2.39887 4.83839 -45.9548 TIMING: 45869500 CPU: 28854.4, 0.00848158/step Wall: 28854.4, 0.00848158/step, 9.73143 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45869500 1826.2699 10360.3014 6906.5036 82.0738 -67767.8357 -573.0529 0.0000 0.0000 21904.7564 -27260.9834 309.5950 -49165.7398 -27076.4897 310.1807 478.5171 532.6247 310175.6672 -18.8498 -18.7087 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 -282.171 -182.898 121.665 -182.898 -54.4098 -180.481 121.665 -180.481 547.709 GPRESSURE: 45870000 -160.562 -434.822 204.649 -145.259 -34.6304 -299.37 184.5 -42.2145 474.048 PRESSAVG: 45870000 12.7934 8.18134 2.47876 8.18134 -27.5454 44.3283 2.47876 44.3283 1.04662 GPRESSAVG: 45870000 15.5723 7.56492 1.5222 8.61905 -26.8262 42.4438 2.74357 42.9314 -0.75409 TIMING: 45870000 CPU: 28858.7, 0.0085138/step Wall: 28858.7, 0.0085138/step, 9.76722 hours remaining, 3875.109375 MB of memory 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 1823.3131 10337.8487 6919.1416 75.2773 -67686.0857 -658.7742 0.0000 0.0000 21941.6685 -27247.6107 310.1167 -49189.2792 -27073.8696 309.6599 70.3760 92.9520 310685.0337 -4.5685 -4.0027 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45870000 LDB: ============= START OF LOAD BALANCING ============== 28863.2 LDB: ============== END OF LOAD BALANCING =============== 28863.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28863.2 LDB: ============= START OF LOAD BALANCING ============== 28863.6 LDB: Largest compute 2882 load 0.044205 is 14.7% of average load 0.300600 LDB: Average compute 0.010262 is 3.4% of average load 0.300600 LDB: TIME 28863.6 LOAD: AVG 0.3006 MAX 0.321639 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28863.6 LOAD: AVG 0.3006 MAX 0.321639 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28863.6 LOAD: AVG 0.3006 MAX 0.316856 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28863.6 LDB: =============== DONE WITH MIGRATION ================ 28863.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45870500 -12.9233 76.6386 -233.308 76.6386 119.412 181.662 -233.308 181.662 372.61 GPRESSURE: 45870500 325.99 -164.264 -250.684 89.1905 25.2786 66.0631 -40.2207 206.534 235.795 PRESSAVG: 45870500 3.60323 -16.8351 -52.3251 -16.8351 7.39889 -16.5788 -52.3251 -16.5788 3.02794 GPRESSAVG: 45870500 4.63084 -16.0058 -53.7452 -18.4714 5.60068 -16.4469 -53.8044 -17.1456 2.953 TIMING: 45870500 CPU: 28863, 0.00853688/step Wall: 28863, 0.00853688/step, 9.79251 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45870500 1818.7716 10292.4458 6903.3001 77.6924 -67958.0181 -579.3504 0.0000 0.0000 22042.6292 -27402.5294 311.5436 -49445.1586 -27227.0023 310.4376 159.6995 195.6880 310610.8277 4.6767 4.3948 PRESSURE: 45871000 -369.455 -262.739 329.806 -262.739 437.317 488.659 329.806 488.659 83.3202 GPRESSURE: 45871000 -380.647 -89.6218 314.011 -193.192 446.233 411.123 218.041 459.809 109.469 PRESSAVG: 45871000 -6.25382 -3.35917 -58.7684 -3.35917 39.8983 56.9461 -58.7684 56.9461 -15.1071 GPRESSAVG: 45871000 -7.03365 -2.90573 -57.0013 -5.24803 40.416 55.484 -59.55 57.4435 -14.0806 TIMING: 45871000 CPU: 28867.2, 0.00850155/step Wall: 28867.2, 0.00850155/step, 9.75081 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45871000 1904.1774 10387.3133 6898.6883 82.2865 -67930.2819 -454.3206 0.0000 0.0000 21833.8854 -27278.2515 308.5933 -49112.1369 -27112.9852 309.6669 50.3941 58.3519 310325.6875 6.1791 6.4339 PRESSURE: 45871500 297.864 206.816 -313.66 206.816 -31.3075 37.8609 -313.66 37.8609 149.496 GPRESSURE: 45871500 243.902 240.742 -349.845 432.038 -0.228232 32.4618 -342.844 8.06361 130.767 PRESSAVG: 45871500 -22.6933 18.994 -15.1878 18.994 38.6392 54.3615 -15.1878 54.3615 11.3928 GPRESSAVG: 45871500 -21.9871 17.8467 -17.6998 20.71 38.7547 53.756 -16.0455 53.6409 11.9182 TIMING: 45871500 CPU: 28871.5, 0.00850985/step Wall: 28871.5, 0.00850985/step, 9.75915 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45871500 1869.3382 10438.4534 6905.5659 96.0484 -67850.1633 -687.8663 0.0000 0.0000 21907.9148 -27320.7089 309.6396 -49228.6237 -27156.4898 310.2007 138.6843 124.8138 311252.7824 9.1129 9.5619 LDB: ============= START OF LOAD BALANCING ============== 28876.8 LDB: ============== END OF LOAD BALANCING =============== 28876.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28876.8 LDB: ============= START OF LOAD BALANCING ============== 28877.2 LDB: Largest compute 2882 load 0.042820 is 14.3% of average load 0.300447 LDB: Average compute 0.010228 is 3.4% of average load 0.300447 LDB: TIME 28877.2 LOAD: AVG 0.300447 MAX 0.325588 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28877.2 LOAD: AVG 0.300447 MAX 0.325588 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28877.2 LOAD: AVG 0.300447 MAX 0.316698 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28877.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28877.2 PRESSURE: 45872000 114.406 -47.2172 77.1659 -47.2172 100.217 -284.566 77.1659 -284.566 93.8084 GPRESSURE: 45872000 125.186 37.7839 -177.703 185.387 205.016 -106.888 -18.2496 -428.471 19.1933 PRESSAVG: 45872000 -30.6306 -4.85969 38.7339 -4.85969 0.243375 109.108 38.7339 109.108 -27.635 GPRESSAVG: 45872000 -32.1848 -4.14715 37.9473 -3.55073 -0.420559 109.346 37.745 107.923 -26.6585 TIMING: 45872000 CPU: 28875.7, 0.00852828/step Wall: 28875.7, 0.00852828/step, 9.77909 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45872000 1877.1067 10302.0772 6933.5090 68.3835 -67893.1468 -528.9333 0.0000 0.0000 21994.2730 -27246.7306 310.8602 -49241.0036 -27078.0580 309.7479 102.8105 116.4648 310653.1878 -19.3407 -19.7546 PRESSURE: 45872500 659.597 -379.365 -107.401 -379.365 -81.7558 209.923 -107.401 209.923 337.99 GPRESSURE: 45872500 493.126 -177.843 -135.144 -316.378 17.9276 185.731 -33.1701 -127.421 432.988 PRESSAVG: 45872500 3.17053 -4.35098 -25.9042 -4.35098 -29.7251 -3.80744 -25.9042 -3.80744 1.06124 GPRESSAVG: 45872500 2.54674 -4.78084 -25.4283 -7.2293 -31.4708 -4.45148 -24.9078 -3.20036 -0.137902 TIMING: 45872500 CPU: 28879.9, 0.00843185/step Wall: 28879.9, 0.00843185/step, 9.66735 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45872500 1866.7116 10368.7650 6914.2275 79.5793 -67753.9162 -632.5622 0.0000 0.0000 21779.4678 -27377.7272 307.8242 -49157.1950 -27205.9212 310.6247 305.2773 314.6807 311972.3214 -8.4978 -9.6873 PRESSURE: 45873000 115.971 19.7699 157.779 19.7699 -128.599 239.022 157.779 239.022 -352.184 GPRESSURE: 45873000 44.5317 107.016 138.588 29.8549 46.3651 272.123 63.9268 219.045 -326.43 PRESSAVG: 45873000 -11.7763 -0.21096 -42.8963 -0.21096 6.67871 46.9546 -42.8963 46.9546 29.6861 GPRESSAVG: 45873000 -12.3484 -0.114444 -42.846 2.1974 6.34282 47.0304 -44.7126 48.591 30.01 TIMING: 45873000 CPU: 28884.1, 0.00840579/step Wall: 28884.1, 0.00840579/step, 9.6363 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45873000 1871.5474 10393.3531 6916.8658 77.2413 -67833.5024 -743.7890 0.0000 0.0000 22070.1683 -27248.1154 311.9329 -49318.2838 -27073.3277 309.7162 -121.6039 -78.5109 310341.5862 8.1962 8.0015 PRESSURE: 45873500 426.367 -164.022 -181.343 -164.022 197.435 208.394 -181.343 208.394 -10.4775 GPRESSURE: 45873500 352.667 -40.9084 -244.739 31.1171 110.882 296.429 -266.159 109.203 203.803 PRESSAVG: 45873500 1.01265 2.95117 -6.58997 2.95117 -26.2165 26.1271 -6.58997 26.1271 4.08267 GPRESSAVG: 45873500 1.05608 0.636589 -6.72397 5.3465 -25.7048 29.1847 -6.26065 23.4197 3.80051 TIMING: 45873500 CPU: 28888.4, 0.00842938/step Wall: 28888.4, 0.00842938/step, 9.66217 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45873500 1940.0134 10259.9599 6903.3721 87.6402 -67981.8656 -515.7214 0.0000 0.0000 21928.6919 -27377.9095 309.9333 -49306.6014 -27199.7265 309.6223 204.4416 222.4505 309656.3795 -7.0404 -6.9494 LDB: ============= START OF LOAD BALANCING ============== 28890.3 LDB: ============== END OF LOAD BALANCING =============== 28890.3 LDB: =============== DONE WITH MIGRATION ================ 28890.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28890.7 LDB: Largest compute 1414 load 0.040561 is 13.5% of average load 0.301056 LDB: Average compute 0.010278 is 3.4% of average load 0.301056 LDB: TIME 28890.7 LOAD: AVG 0.301056 MAX 0.322637 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28890.7 LOAD: AVG 0.301056 MAX 0.322637 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28890.7 LOAD: AVG 0.301056 MAX 0.317407 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28890.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28890.7 PRESSURE: 45874000 -40.8227 -288.395 -133.732 -288.395 458.092 -109.361 -133.732 -109.361 611.075 GPRESSURE: 45874000 43.7901 -165.136 -225.242 -229.671 395.805 -336.524 -55.6324 -89.5899 622.903 PRESSAVG: 45874000 -36.7783 -3.63224 46.0889 -3.63224 45.6626 51.8158 46.0889 51.8158 42.2382 GPRESSAVG: 45874000 -36.8858 -1.86357 46.485 -5.59953 44.7259 49.1645 47.0009 50.667 39.8829 TIMING: 45874000 CPU: 28892.6, 0.00844615/step Wall: 28892.6, 0.00844615/step, 9.68022 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45874000 1873.1676 10498.7573 6889.8988 84.3059 -67792.3037 -546.4778 0.0000 0.0000 21888.9909 -27103.6611 309.3722 -48992.6520 -26929.2918 311.0812 342.7816 354.1662 310404.3429 17.0408 15.9077 PRESSURE: 45874500 -70.9427 95.123 -409.665 95.123 525.551 -62.8504 -409.665 -62.8504 -242.223 GPRESSURE: 45874500 -98.6447 48.1914 -248.464 113.684 490.651 -116.195 -311.043 47.7622 -163.177 PRESSAVG: 45874500 -69.0467 -23.2217 -16.5625 -23.2217 82.9994 -35.1262 -16.5625 -35.1262 3.28768 GPRESSAVG: 45874500 -69.9026 -24.5305 -14.7365 -23.3501 82.1485 -35.6074 -18.4726 -34.3898 3.5786 TIMING: 45874500 CPU: 28896.8, 0.00844512/step Wall: 28896.8, 0.00844512/step, 9.67788 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45874500 1869.2815 10310.8901 6895.4856 90.3291 -67656.7916 -615.7026 0.0000 0.0000 22004.7797 -27101.7282 311.0087 -49106.5079 -26933.7773 311.3512 70.7950 76.2762 311230.6501 5.7468 5.2748 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 -154.897 107.601 -64.7111 107.601 -227.822 34.5842 -64.7111 34.5842 763.133 GPRESSURE: 45875000 -160.653 127.399 -25.0954 102.589 -127.284 373.793 -199.986 116.844 706.914 PRESSAVG: 45875000 22.7583 -28.3734 -9.62556 -28.3734 -6.57137 37.0149 -9.62556 37.0149 -19.5478 GPRESSAVG: 45875000 23.918 -28.5611 -10.0132 -31.193 -4.35273 37.7634 -8.58213 37.2917 -21.178 TIMING: 45875000 CPU: 28901.1, 0.00848789/step Wall: 28901.1, 0.00848789/step, 9.72571 hours remaining, 3875.109375 MB of memory 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 1857.6131 10274.1445 6880.0957 90.8619 -67840.7928 -528.6888 0.0000 0.0000 22026.0494 -27240.7170 311.3093 -49266.7664 -27064.3842 310.6149 126.8046 139.6591 310630.7323 -1.1203 -0.5376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45875000 LDB: ============= START OF LOAD BALANCING ============== 28903.9 LDB: ============== END OF LOAD BALANCING =============== 28903.9 LDB: =============== DONE WITH MIGRATION ================ 28903.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28904.2 LDB: Largest compute 3236 load 0.040605 is 13.5% of average load 0.299712 LDB: Average compute 0.010226 is 3.4% of average load 0.299712 LDB: TIME 28904.2 LOAD: AVG 0.299712 MAX 0.327358 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28904.2 LOAD: AVG 0.299712 MAX 0.327358 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28904.2 LOAD: AVG 0.299712 MAX 0.315375 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28904.2 LDB: =============== DONE WITH MIGRATION ================ 28904.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45875500 29.4558 -319.626 -283.735 -319.626 652.909 263.937 -283.735 263.937 -358.019 GPRESSURE: 45875500 125.661 -143.536 -322.332 -293.828 745.695 162.795 -198.685 95.0418 -485.263 PRESSAVG: 45875500 -17.8718 -23.6865 -25.5603 -23.6865 7.4719 2.43035 -25.5603 2.43035 6.62665 GPRESSAVG: 45875500 -19.0819 -22.7433 -24.3887 -24.7872 10.1661 0.236986 -27.0999 4.33383 5.28838 TIMING: 45875500 CPU: 28905.3, 0.00840977/step Wall: 28905.3, 0.00840977/step, 9.63503 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45875500 1852.2952 10458.2895 6831.5626 93.3531 -67630.3218 -542.8999 0.0000 0.0000 21850.1246 -27087.5968 308.8228 -48937.7214 -26917.0557 310.0379 108.1156 128.6973 313129.7736 -1.2577 -1.2091 PRESSURE: 45876000 -432.918 59.7318 -154.325 59.7318 408.246 -378.425 -154.325 -378.425 -487.461 GPRESSURE: 45876000 -260.094 -36.8728 -153.586 160.2 183.841 -364.464 -156.924 -341.12 -414.873 PRESSAVG: 45876000 -39.7607 -38.6818 -70.5706 -38.6818 -7.8773 13.2186 -70.5706 13.2186 12.4762 GPRESSAVG: 45876000 -39.4818 -38.4916 -72.2736 -36.5759 -9.90186 15.9211 -68.9611 11.8221 13.8134 TIMING: 45876000 CPU: 28909.4, 0.00838272/step Wall: 28909.4, 0.00838272/step, 9.60287 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45876000 1805.5406 10494.2111 6833.9379 77.8624 -67577.5554 -703.2471 0.0000 0.0000 22041.5610 -27027.6894 311.5285 -49069.2504 -26850.6523 311.0856 -170.7111 -163.7084 312193.0896 -11.7206 -11.8568 PRESSURE: 45876500 576.999 415.788 218.86 415.788 411.43 16.758 218.86 16.758 624.691 GPRESSURE: 45876500 565.241 274.397 324.055 276.058 369.111 -80.4545 390.188 -73.8837 690.625 PRESSAVG: 45876500 21.7213 -24.9111 -24.5797 -24.9111 17.8342 -10.0012 -24.5797 -10.0012 2.6615 GPRESSAVG: 45876500 22.0768 -26.1042 -24.4639 -24.9305 18.6198 -8.70369 -23.7449 -9.99609 2.84805 TIMING: 45876500 CPU: 28913.6, 0.00836029/step Wall: 28913.6, 0.00836029/step, 9.57602 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45876500 1786.7351 10281.3048 6889.1935 89.3688 -67544.7252 -636.1443 0.0000 0.0000 21917.3619 -27216.9053 309.7732 -49134.2672 -27040.6890 310.7966 537.7067 541.6592 310524.7282 14.0723 14.5149 LDB: ============= START OF LOAD BALANCING ============== 28917.3 LDB: ============== END OF LOAD BALANCING =============== 28917.3 LDB: =============== DONE WITH MIGRATION ================ 28917.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28917.6 LDB: Largest compute 1114 load 0.044060 is 14.8% of average load 0.298575 LDB: Average compute 0.010220 is 3.4% of average load 0.298575 LDB: TIME 28917.6 LOAD: AVG 0.298575 MAX 0.327645 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28917.6 LOAD: AVG 0.298575 MAX 0.327645 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28917.6 LOAD: AVG 0.298575 MAX 0.314905 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28917.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28917.6 PRESSURE: 45877000 -423.342 278.75 -28.3291 278.75 -327.508 -337.451 -28.3291 -337.451 235.76 GPRESSURE: 45877000 -290.683 226.555 -61.4945 355.019 -463.66 -433.451 -28.7117 -124.641 203.219 PRESSAVG: 45877000 -78.8142 -33.4935 -8.5482 -33.4935 73.8149 -35.6461 -8.5482 -35.6461 -10.5472 GPRESSAVG: 45877000 -78.0464 -34.5412 -11.8064 -32.7131 73.2645 -34.4128 -9.58717 -35.6623 -10.6316 TIMING: 45877000 CPU: 28917.9, 0.00845235/step Wall: 28917.9, 0.00845235/step, 9.68029 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45877000 1851.3657 10342.5422 6896.3771 85.5636 -67357.9426 -807.1851 0.0000 0.0000 21855.2940 -27133.9852 308.8959 -48989.2792 -26958.7906 310.2235 -171.6966 -183.7080 312742.8847 -5.1822 -5.1379 PRESSURE: 45877500 -84.9032 -63.3384 -75.3162 -63.3384 -343.453 42.3487 -75.3162 42.3487 -117.277 GPRESSURE: 45877500 -133.015 -34.095 -157.917 -278.058 -398.692 141.43 -135.747 8.28574 48.6493 PRESSAVG: 45877500 -44.2584 -86.345 15.8912 -86.345 -23.2298 -12.2119 15.8912 -12.2119 -13.4682 GPRESSAVG: 45877500 -43.4873 -84.3033 17.0296 -86.9953 -25.2194 -10.9361 17.3036 -12.3582 -12.874 TIMING: 45877500 CPU: 28922.1, 0.00840903/step Wall: 28922.1, 0.00840903/step, 9.6295 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45877500 1921.4790 10336.0660 6945.0827 86.7036 -67567.2808 -676.3134 0.0000 0.0000 21911.9449 -27042.3180 309.6966 -48954.2629 -26865.9657 311.3419 -181.8777 -161.0191 312583.0421 -26.9855 -27.1936 PRESSURE: 45878000 276.685 102.747 71.773 102.747 239.527 277.974 71.773 277.974 414.673 GPRESSURE: 45878000 347.472 107.955 102.484 113.222 196.459 164.785 48.832 68.1602 454.662 PRESSAVG: 45878000 -34.8215 -9.59564 -29.4758 -9.59564 18.5513 15.6544 -29.4758 15.6544 30.8851 GPRESSAVG: 45878000 -36.0525 -11.1276 -30.6394 -10.7765 18.1463 14.3956 -30.2462 14.3047 31.5958 TIMING: 45878000 CPU: 28926.3, 0.00842708/step Wall: 28926.3, 0.00842708/step, 9.64901 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45878000 1843.2806 10339.9881 6986.0902 82.8329 -67948.3520 -390.2291 0.0000 0.0000 22141.5123 -26944.8771 312.9412 -49086.3893 -26781.5425 312.2392 310.2951 332.8644 310363.0986 4.8716 4.5632 LDB: ============= START OF LOAD BALANCING ============== 28930.8 LDB: ============== END OF LOAD BALANCING =============== 28930.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28930.8 LDB: ============= START OF LOAD BALANCING ============== 28931.1 LDB: Largest compute 2882 load 0.041737 is 14.0% of average load 0.299069 LDB: Average compute 0.010201 is 3.4% of average load 0.299069 LDB: TIME 28931.1 LOAD: AVG 0.299069 MAX 0.322335 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28931.1 LOAD: AVG 0.299069 MAX 0.322335 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28931.1 LOAD: AVG 0.299069 MAX 0.315226 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28931.1 LDB: =============== DONE WITH MIGRATION ================ 28931.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45878500 -446.446 -275.986 -27.5573 -275.986 -471.562 310.535 -27.5573 310.535 -138.025 GPRESSURE: 45878500 -450.021 -164.773 -108.8 -162.65 -457.874 279.598 -92.2018 557.731 -45.8243 PRESSAVG: 45878500 -35.6812 -30.9576 19.4263 -30.9576 20.9692 -1.22707 19.4263 -1.22707 4.72812 GPRESSAVG: 45878500 -34.8381 -32.2512 19.4216 -31.0467 20.9464 -1.76001 21.2118 -0.427588 8.04 TIMING: 45878500 CPU: 28930.5, 0.00844144/step Wall: 28930.5, 0.00844144/step, 9.66427 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45878500 1871.0462 10207.0705 6956.6216 79.3609 -67261.2394 -1058.4730 0.0000 0.0000 21879.3983 -27326.2150 309.2366 -49205.6132 -27151.9515 310.5875 -352.0114 -317.9064 312093.0222 -3.3280 -1.9506 PRESSURE: 45879000 -249.056 -379.827 -184.243 -379.827 404.89 106.871 -184.243 106.871 152.788 GPRESSURE: 45879000 -74.9822 -269.263 -228.889 -363.673 307.725 40.5319 -275.602 119.715 107.875 PRESSAVG: 45879000 25.3556 -62.524 31.2916 -62.524 -20.0724 -26.6736 31.2916 -26.6736 1.62883 GPRESSAVG: 45879000 24.0998 -61.0707 32.8316 -64.2827 -19.782 -26.9127 30.4773 -27.2486 0.201154 TIMING: 45879000 CPU: 28934.7, 0.00845937/step Wall: 28934.7, 0.00845937/step, 9.68362 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45879000 1883.0007 10404.8215 6855.7095 81.8465 -67838.0105 -609.1511 0.0000 0.0000 21903.6619 -27318.1214 309.5795 -49221.7833 -27147.7896 309.4909 102.8743 113.5391 310159.0584 2.3040 1.5063 PRESSURE: 45879500 -16.328 -76.5529 -200.768 -76.5529 -5.44684 40.1834 -200.768 40.1834 5.28899 GPRESSURE: 45879500 136.321 -215.023 -121.448 -181.459 71.7842 -107.616 -276.943 -71.2986 -150.622 PRESSAVG: 45879500 53.0444 -74.1542 38.086 -74.1542 -6.62792 -77.0098 38.086 -77.0098 -15.4056 GPRESSAVG: 45879500 52.7818 -73.767 38.6142 -74.0098 -7.03116 -74.7716 38.0158 -78.3142 -13.8543 TIMING: 45879500 CPU: 28939, 0.00846701/step Wall: 28939, 0.00846701/step, 9.6912 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45879500 1920.7849 10450.1050 6910.7127 88.1110 -68060.2646 -420.8788 0.0000 0.0000 21939.9218 -27171.5081 310.0920 -49111.4299 -27006.1073 311.1814 -5.4953 19.1611 310931.2093 10.3369 10.6321 LDB: ============= START OF LOAD BALANCING ============== 28944.3 LDB: ============== END OF LOAD BALANCING =============== 28944.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28944.3 LDB: ============= START OF LOAD BALANCING ============== 28944.7 LDB: Largest compute 3192 load 0.042279 is 14.1% of average load 0.299284 LDB: Average compute 0.010233 is 3.4% of average load 0.299284 LDB: TIME 28944.7 LOAD: AVG 0.299284 MAX 0.327536 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28944.7 LOAD: AVG 0.299284 MAX 0.327536 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28944.7 LOAD: AVG 0.299284 MAX 0.315636 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28944.7 LDB: =============== DONE WITH MIGRATION ================ 28944.7 Info: useSync: 1 useProxySync: 0 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 192.443 39.9901 -106.981 39.9901 -227.877 -6.02819 -106.981 -6.02819 -495.436 GPRESSURE: 45880000 127.165 3.48095 -120.027 185.121 -84.7697 -85.5394 -90.3885 -255.361 -538.231 PRESSAVG: 45880000 -13.0429 -59.4323 47.7797 -59.4323 6.18151 48.5326 47.7797 48.5326 3.94311 GPRESSAVG: 45880000 -14.2233 -61.2475 49.0577 -60.1027 6.57774 48.4831 48.7731 49.4163 3.52551 TIMING: 45880000 CPU: 28943.2, 0.00854821/step Wall: 28943.2, 0.00854821/step, 9.78295 hours remaining, 3875.109375 MB of memory 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 1890.1509 10472.9091 6887.5431 80.0272 -67847.0892 -831.1784 0.0000 0.0000 21967.5683 -27380.0690 310.4828 -49347.6373 -27217.0500 310.7735 -176.9564 -165.2786 311036.9800 -0.9727 -1.3733 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45880000 PRESSURE: 45880500 132.117 -424.589 86.4265 -424.589 339.237 383.353 86.4265 383.353 256.025 GPRESSURE: 45880500 315.287 -386.675 94.4821 -274.229 292.237 250.325 244.466 313.399 160.707 PRESSAVG: 45880500 40.0521 -51.3936 41.9081 -51.3936 -78.2193 9.54355 41.9081 9.54355 1.48028 GPRESSAVG: 45880500 39.8405 -49.7177 42.5193 -52.3394 -76.2087 11.0991 40.0615 9.38939 0.350639 TIMING: 45880500 CPU: 28947.4, 0.00841416/step Wall: 28947.4, 0.00841416/step, 9.62837 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45880500 1862.2427 10398.4622 6823.1779 89.2978 -67723.4531 -649.0279 0.0000 0.0000 21819.0436 -27380.2570 308.3836 -49199.3006 -27213.6347 309.0109 242.4601 256.0769 310170.3832 -12.2290 -12.0058 PRESSURE: 45881000 -940.78 34.5389 -283.146 34.5389 -27.2191 134.573 -283.146 134.573 -698.016 GPRESSURE: 45881000 -693.935 -8.68215 -130.96 14.2969 24.0819 21.4926 -281.981 350.215 -834.668 PRESSAVG: 45881000 -80.8195 5.52423 -37.6119 5.52423 69.7811 17.6359 -37.6119 17.6359 -5.33417 GPRESSAVG: 45881000 -80.8954 8.07093 -38.0997 5.85501 69.4897 17.845 -36.3473 21.1205 -5.14397 TIMING: 45881000 CPU: 28951.7, 0.00851196/step Wall: 28951.7, 0.00851196/step, 9.7391 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45881000 1844.2341 10383.9465 6880.1124 88.4789 -67798.8694 -739.1349 0.0000 0.0000 21990.4781 -27350.7545 310.8066 -49341.2325 -27168.1435 310.2448 -555.3382 -501.5069 311076.7240 -5.4575 -5.5166 PRESSURE: 45881500 -261.983 -46.9514 -248.422 -46.9514 -391.534 93.5198 -248.422 93.5198 523.44 GPRESSURE: 45881500 -304.332 233.922 -230.621 -255.105 -274.827 128.464 -268.05 116.887 541.706 PRESSAVG: 45881500 0.881001 -2.7661 55.2894 -2.7661 -72.3884 -54.6835 55.2894 -54.6835 -16.9057 GPRESSAVG: 45881500 2.83118 -3.74046 55.9411 -1.97199 -72.5292 -54.8604 55.2449 -54.1391 -14.6513 TIMING: 45881500 CPU: 28955.9, 0.00848257/step Wall: 28955.9, 0.00848257/step, 9.70429 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45881500 1845.9656 10236.5521 6860.6315 92.6889 -67888.5574 -609.2805 0.0000 0.0000 21974.8020 -27487.1977 310.5850 -49461.9997 -27314.0575 310.7947 -43.3591 -12.4847 310817.0642 -29.4710 -28.1164 LDB: ============= START OF LOAD BALANCING ============== 28957.9 LDB: ============== END OF LOAD BALANCING =============== 28957.9 LDB: =============== DONE WITH MIGRATION ================ 28957.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28958.2 LDB: Largest compute 1114 load 0.042674 is 14.2% of average load 0.299754 LDB: Average compute 0.010236 is 3.4% of average load 0.299754 LDB: TIME 28958.2 LOAD: AVG 0.299754 MAX 0.325176 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28958.3 LOAD: AVG 0.299754 MAX 0.325176 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28958.3 LOAD: AVG 0.299754 MAX 0.316128 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28958.3 LDB: =============== DONE WITH MIGRATION ================ 28958.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45882000 93.9463 -74.9803 -380.151 -74.9803 -655.411 -131.518 -380.151 -131.518 -475.653 GPRESSURE: 45882000 25.572 -81.1043 -450.947 -139.186 -671.027 -6.98709 -269.129 -207.076 -382.689 PRESSAVG: 45882000 41.0881 2.38389 1.12381 2.38389 -64.6561 46.6539 1.12381 46.6539 19.502 GPRESSAVG: 45882000 42.8655 3.4386 0.33215 1.29213 -62.7269 48.455 1.11235 47.2952 18.3281 TIMING: 45882000 CPU: 28960.2, 0.00844047/step Wall: 28960.2, 0.00844047/step, 9.65496 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45882000 1934.0019 10334.0914 6879.0895 77.8174 -67704.8513 -787.9960 0.0000 0.0000 21941.2522 -27326.5948 310.1108 -49267.8471 -27144.2503 309.9860 -345.7058 -342.7143 310501.3414 -1.3553 -0.5111 PRESSURE: 45882500 -441.409 174.753 -494.804 174.753 -40.5039 198.656 -494.804 198.656 -134.981 GPRESSURE: 45882500 -364.431 278.697 -562.894 147.944 -71.6241 282.297 -362.377 109.866 -28.8645 PRESSAVG: 45882500 87.6296 7.02165 12.5016 7.02165 -33.8853 -4.35768 12.5016 -4.35768 -2.79127 GPRESSAVG: 45882500 89.2013 8.8943 12.9143 7.71295 -34.9714 -4.58241 12.9315 -4.55096 -2.92124 TIMING: 45882500 CPU: 28964.4, 0.00841057/step Wall: 28964.4, 0.00841057/step, 9.61959 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45882500 1950.1914 10142.9666 6888.1404 83.3831 -67643.7692 -726.4725 0.0000 0.0000 21996.6726 -27308.8877 310.8941 -49305.5603 -27129.3057 310.7193 -205.6312 -154.9731 309422.7498 16.9843 17.1029 PRESSURE: 45883000 -177.713 135.935 328.689 135.935 -323.956 519.247 328.689 519.247 125.246 GPRESSURE: 45883000 -294.654 81.8721 234.278 -9.64173 -367.536 418.102 299.742 320.77 376.871 PRESSAVG: 45883000 105.091 -1.07537 8.98331 -1.07537 -49.9401 14.11 8.98331 14.11 -17.7081 GPRESSAVG: 45883000 103.462 -2.94843 7.39439 0.105816 -49.4173 16.1566 6.64326 14.8705 -18.3407 TIMING: 45883000 CPU: 28968.6, 0.00843479/step Wall: 28968.6, 0.00843479/step, 9.64611 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45883000 1908.2346 10411.2255 6903.9608 87.5611 -67912.5379 -623.4258 0.0000 0.0000 22140.9143 -27084.0673 312.9328 -49224.9816 -26921.6929 312.1487 -125.4742 -95.1061 308542.1089 12.4810 11.9015 LDB: ============= START OF LOAD BALANCING ============== 28971.4 LDB: ============== END OF LOAD BALANCING =============== 28971.4 LDB: =============== DONE WITH MIGRATION ================ 28971.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28971.7 LDB: Largest compute 3055 load 0.041792 is 13.9% of average load 0.301490 LDB: Average compute 0.010291 is 3.4% of average load 0.301490 LDB: TIME 28971.7 LOAD: AVG 0.30149 MAX 0.320196 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28971.7 LOAD: AVG 0.30149 MAX 0.320196 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28971.7 LOAD: AVG 0.30149 MAX 0.317985 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28971.7 LDB: =============== DONE WITH MIGRATION ================ 28971.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45883500 -474.148 -281.23 -222.375 -281.23 -747.172 216.373 -222.375 216.373 -309.79 GPRESSURE: 45883500 -450.132 -412.397 -220.867 -325.36 -557.614 292.361 -82.628 322.468 -363.507 PRESSAVG: 45883500 4.50798 -85.1372 -10.8119 -85.1372 46.0092 -14.4723 -10.8119 -14.4723 2.62879 GPRESSAVG: 45883500 4.68894 -82.6074 -9.1365 -86.7319 45.3341 -13.6366 -9.88846 -14.2726 2.32395 TIMING: 45883500 CPU: 28972.8, 0.00845547/step Wall: 28972.8, 0.00845547/step, 9.66859 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45883500 1891.3690 10388.2588 6915.9708 91.1900 -67655.0438 -874.9059 0.0000 0.0000 21894.5756 -27348.5856 309.4511 -49243.1612 -27177.8533 311.8533 -510.3698 -457.0842 309870.5035 17.7153 17.4490 PRESSURE: 45884000 539.838 201.68 83.6273 201.68 -277.005 25.2723 83.6273 25.2723 368.147 GPRESSURE: 45884000 497.649 162.848 13.5275 121.667 -156.468 102.233 115.093 -101.745 369.933 PRESSAVG: 45884000 30.5269 0.917619 10.3653 0.917619 -33.1481 -7.39719 10.3653 -7.39719 14.7698 GPRESSAVG: 45884000 31.6286 -0.432108 9.94705 -1.28601 -33.7769 -5.51594 9.8386 -7.55384 14.8609 TIMING: 45884000 CPU: 28977, 0.00846011/step Wall: 28977, 0.00846011/step, 9.67273 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45884000 1894.3578 10406.7304 6905.1480 81.3252 -67811.4185 -600.7246 0.0000 0.0000 22091.9726 -27032.6091 312.2410 -49124.5816 -26858.6674 310.6100 210.3270 237.0379 309728.1826 4.0495 4.2375 PRESSURE: 45884500 7.86356 320.804 140.674 320.804 -7.61059 59.4775 140.674 59.4775 427.951 GPRESSURE: 45884500 129.173 476.557 28.5835 291.424 5.11672 111.329 188.538 133.426 339.434 PRESSAVG: 45884500 -1.25445 5.04069 45.1958 5.04069 28.7572 12.7238 45.1958 12.7238 30.4732 GPRESSAVG: 45884500 -1.34228 6.24687 45.2814 5.73273 30.1785 12.0056 45.8404 13.9899 29.2848 TIMING: 45884500 CPU: 28981.2, 0.00837973/step Wall: 28981.2, 0.00837973/step, 9.57966 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45884500 1836.9110 10295.1136 6887.8888 83.4541 -67900.8470 -538.7595 0.0000 0.0000 22068.4154 -27267.8235 311.9081 -49336.2389 -27098.2543 310.0611 142.7346 157.9079 310302.5566 19.3253 19.3737 LDB: ============= START OF LOAD BALANCING ============== 28984.9 LDB: ============== END OF LOAD BALANCING =============== 28984.9 LDB: =============== DONE WITH MIGRATION ================ 28984.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28985.2 LDB: Largest compute 87 load 0.043592 is 14.5% of average load 0.300692 LDB: Average compute 0.010245 is 3.4% of average load 0.300692 LDB: TIME 28985.2 LOAD: AVG 0.300692 MAX 0.322942 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28985.2 LOAD: AVG 0.300692 MAX 0.322942 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28985.2 LOAD: AVG 0.300692 MAX 0.316926 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28985.2 LDB: =============== DONE WITH MIGRATION ================ 28985.2 Info: useSync: 1 useProxySync: 0 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 -471.207 10.0588 71.7746 10.0588 35.2276 251.402 71.7746 251.402 87.284 GPRESSURE: 45885000 -407.316 -36.2189 -81.5775 172.313 -130.487 414.945 55.4521 -168.343 227.307 PRESSAVG: 45885000 -30.361 -44.6648 -15.8814 -44.6648 16.3183 49.9212 -15.8814 49.9212 23.8022 GPRESSAVG: 45885000 -30.5731 -46.2498 -14.5616 -43.8035 15.4702 50.2402 -17.0524 48.6795 24.1583 TIMING: 45885000 CPU: 28985.5, 0.00848025/step Wall: 28985.5, 0.00848025/step, 9.69339 hours remaining, 3875.109375 MB of memory 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 1850.9289 10412.3932 6849.6197 76.4043 -67842.4748 -706.7225 0.0000 0.0000 22096.6382 -27263.2131 312.3070 -49359.8513 -27096.1233 310.9898 -116.2317 -103.4988 310998.0546 3.2531 3.0185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45885000 PRESSURE: 45885500 -183.097 5.66847 203.205 5.66847 381.811 -30.0632 203.205 -30.0632 598.329 GPRESSURE: 45885500 -20.2969 -44.9448 241.268 -71.299 383.517 70.1553 175.689 43.6318 522.255 PRESSAVG: 45885500 -40.6295 -11.7459 33.2943 -11.7459 56.7746 -22.3048 33.2943 -22.3048 9.8849 GPRESSAVG: 45885500 -39.6392 -12.5128 32.198 -13.7534 56.0641 -24.4125 32.0811 -20.9259 10.5567 TIMING: 45885500 CPU: 28989.7, 0.00841038/step Wall: 28989.7, 0.00841038/step, 9.61236 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45885500 1870.2318 10332.5932 6874.8124 89.9097 -67661.2484 -665.8556 0.0000 0.0000 21717.6013 -27441.9556 306.9498 -49159.5569 -27267.8332 310.0693 265.6809 295.1586 311312.5928 8.6767 8.9939 PRESSURE: 45886000 -40.5617 25.881 -100.629 25.881 306.29 -344.448 -100.629 -344.448 -401.663 GPRESSURE: 45886000 -21.2048 -97.8113 82.8919 -18.8424 243.916 -467.143 -343.952 -193.47 -256.075 PRESSAVG: 45886000 12.2897 -84.7194 34.5257 -84.7194 -23.006 -32.1559 34.5257 -32.1559 4.00215 GPRESSAVG: 45886000 12.6794 -84.731 36.0117 -84.1212 -22.8513 -33.403 36.9804 -32.9873 6.26606 TIMING: 45886000 CPU: 28993.9, 0.00841692/step Wall: 28993.9, 0.00841692/step, 9.61867 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45886000 1879.1432 10389.4317 6854.1249 77.1514 -67962.2005 -498.4594 0.0000 0.0000 21956.8764 -27303.9322 310.3316 -49260.8086 -27127.2668 308.4634 -45.3116 -11.1214 311320.1676 -2.2381 -1.3019 LDB: ============= START OF LOAD BALANCING ============== 28998.4 LDB: ============== END OF LOAD BALANCING =============== 28998.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28998.4 LDB: ============= START OF LOAD BALANCING ============== 28998.7 LDB: Largest compute 1150 load 0.042148 is 14.0% of average load 0.300191 LDB: Average compute 0.010210 is 3.4% of average load 0.300191 LDB: TIME 28998.7 LOAD: AVG 0.300191 MAX 0.321302 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 28998.7 LOAD: AVG 0.300191 MAX 0.321302 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 28998.7 LOAD: AVG 0.300191 MAX 0.316401 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 28998.7 LDB: =============== DONE WITH MIGRATION ================ 28998.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45886500 -439.731 -229.414 184.357 -229.414 -529.024 6.43845 184.357 6.43845 292.081 GPRESSURE: 45886500 -327.571 -95.5886 214.384 -290.652 -555.942 -6.18179 91.4006 8.2958 219.277 PRESSAVG: 45886500 -1.50949 -32.884 39.3091 -32.884 23.9028 -93.5953 39.3091 -93.5953 0.0592674 GPRESSAVG: 45886500 1.35336 -32.0127 38.8004 -35.1705 22.7169 -90.5786 36.8559 -93.8714 -1.00573 TIMING: 45886500 CPU: 28998.1, 0.0084672/step Wall: 28998.1, 0.0084672/step, 9.67495 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45886500 1863.8514 10272.0494 6871.2853 84.2143 -67706.4356 -627.7461 0.0000 0.0000 21587.8970 -27654.8844 305.1166 -49242.7814 -27486.5254 308.6009 -225.5578 -221.4122 311362.3092 7.4842 7.6882 PRESSURE: 45887000 359.5 118.537 -109.558 118.537 295.789 152.005 -109.558 152.005 207.102 GPRESSURE: 45887000 373.937 173.35 -233.611 142.767 339.584 165.97 81.3945 159.04 198.282 PRESSAVG: 45887000 29.6002 -49.756 -14.3828 -49.756 -42.8777 -25.2266 -14.3828 -25.2266 -16.0834 GPRESSAVG: 45887000 29.51 -48.4537 -14.4758 -50.3913 -43.018 -23.0519 -12.1465 -25.6035 -15.7187 TIMING: 45887000 CPU: 29002.3, 0.00842343/step Wall: 29002.3, 0.00842343/step, 9.62376 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45887000 1874.3495 10265.1431 6916.7062 88.8456 -67562.1038 -696.9839 0.0000 0.0000 21793.9528 -27320.0906 308.0289 -49114.0433 -27142.9781 308.4385 287.4638 303.9342 310335.2704 -9.7870 -9.7422 PRESSURE: 45887500 293.036 244.362 283.694 244.362 538.413 216.202 283.694 216.202 535.017 GPRESSURE: 45887500 309.775 157.242 296.305 171.92 520.293 166.364 380.207 245.846 704.027 PRESSAVG: 45887500 48.6973 -80.7934 -30.5477 -80.7934 -73.4831 55.3583 -30.5477 55.3583 19.5108 GPRESSAVG: 45887500 51.1406 -80.8513 -30.1039 -82.2339 -73.5822 54.7501 -30.1574 58.3411 20.8482 TIMING: 45887500 CPU: 29006.5, 0.0083972/step Wall: 29006.5, 0.0083972/step, 9.59264 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45887500 1880.2992 10325.9086 6971.5092 92.8658 -67938.6782 -606.0379 0.0000 0.0000 21970.0507 -27304.0824 310.5178 -49274.1331 -27138.6575 310.5611 455.4884 511.3652 309122.1838 -1.7583 -0.5311 LDB: ============= START OF LOAD BALANCING ============== 29011.9 LDB: ============== END OF LOAD BALANCING =============== 29011.9 LDB: =============== DONE WITH MIGRATION ================ 29011.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29012.2 LDB: Largest compute 1150 load 0.041213 is 13.7% of average load 0.301103 LDB: Average compute 0.010281 is 3.4% of average load 0.301103 LDB: TIME 29012.2 LOAD: AVG 0.301103 MAX 0.326784 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29012.2 LOAD: AVG 0.301103 MAX 0.326784 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29012.2 LOAD: AVG 0.301103 MAX 0.317235 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29012.2 LDB: =============== DONE WITH MIGRATION ================ 29012.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45888000 749.844 110.352 243.784 110.352 418.342 -61.0031 243.784 -61.0031 408.381 GPRESSURE: 45888000 718.789 -9.08294 0.639112 111.34 595.878 -100.115 329.81 -139.039 360.299 PRESSAVG: 45888000 97.9258 -16.0903 -16.4756 -16.0903 3.3732 -31.4843 -16.4756 -31.4843 12.8859 GPRESSAVG: 45888000 98.0611 -16.4804 -15.4564 -15.8615 2.92337 -31.5765 -16.1354 -32.9592 12.3547 TIMING: 45888000 CPU: 29010.8, 0.00848378/step Wall: 29010.8, 0.00848378/step, 9.69036 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45888000 1915.4374 10159.1160 6856.4319 82.6690 -67766.1198 -522.8683 0.0000 0.0000 21760.6431 -27514.6908 307.5581 -49275.3338 -27352.2915 309.7673 525.5223 558.3221 308777.8861 38.0617 37.7797 PRESSURE: 45888500 596.26 41.9755 -45.1061 41.9755 -84.1972 140.421 -45.1061 140.421 -157.557 GPRESSURE: 45888500 630.057 -158.735 -75.5794 46.3786 -241.61 257.516 -31.9075 77.4545 19.5917 PRESSAVG: 45888500 45.7593 -37.416 -19.5698 -37.416 -5.87737 5.78487 -19.5698 5.78487 25.8911 GPRESSAVG: 45888500 44.7198 -39.1646 -20.5487 -36.2171 -6.23504 7.38483 -17.4848 7.25411 25.8978 TIMING: 45888500 CPU: 29015, 0.00844951/step Wall: 29015, 0.00844951/step, 9.65004 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45888500 1800.7448 10266.2083 6914.6200 92.1036 -67978.4614 -604.8596 0.0000 0.0000 21775.1544 -27734.4898 307.7632 -49509.6442 -27562.3297 308.0259 118.1686 136.0131 309917.8814 21.9244 21.4608 PRESSURE: 45889000 518.725 140.346 67.2981 140.346 -301.791 380.824 67.2981 380.824 -307.355 GPRESSURE: 45889000 525.468 -75.6786 -102.654 180.059 -251.925 431.491 48.274 219.608 -299.472 PRESSAVG: 45889000 41.3858 -35.3618 21.0201 -35.3618 -55.1507 9.05806 21.0201 9.05806 21.1409 GPRESSAVG: 45889000 39.1532 -35.1121 21.6743 -36.4755 -54.9257 8.33385 17.4946 10.2158 21.0362 TIMING: 45889000 CPU: 29019.3, 0.00854355/step Wall: 29019.3, 0.00854355/step, 9.75626 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45889000 1885.0669 10242.7128 6844.0569 78.5894 -67739.8658 -756.3068 0.0000 0.0000 21878.5306 -27567.2158 309.2243 -49445.7465 -27395.3804 308.4697 -30.1402 -8.6428 309543.5641 2.4587 1.7546 PRESSURE: 45889500 -355.057 2.87899 -333.735 2.87899 -409.738 395.657 -333.735 395.657 -715.649 GPRESSURE: 45889500 -436.43 43.482 -355.252 -79.5346 -371.508 277.249 -217.078 293.9 -604.827 PRESSAVG: 45889500 20.0992 -43.1492 -33.1313 -43.1492 -15.8107 -44.5958 -33.1313 -44.5958 2.90432 GPRESSAVG: 45889500 20.0546 -43.2312 -34.5526 -43.6104 -16.4627 -43.4242 -31.8331 -44.5331 2.2553 TIMING: 45889500 CPU: 29023.5, 0.0085282/step Wall: 29023.5, 0.0085282/step, 9.73755 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45889500 1977.1413 10208.7112 6864.9291 83.2952 -68047.9862 -498.9377 0.0000 0.0000 21942.2630 -27470.5841 310.1251 -49412.8472 -27301.5183 308.6111 -493.4813 -470.9215 310240.0807 2.3976 1.9491 LDB: ============= START OF LOAD BALANCING ============== 29025.5 LDB: ============== END OF LOAD BALANCING =============== 29025.5 LDB: =============== DONE WITH MIGRATION ================ 29025.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29025.8 LDB: Largest compute 388 load 0.043290 is 14.4% of average load 0.300053 LDB: Average compute 0.010236 is 3.4% of average load 0.300053 LDB: TIME 29025.8 LOAD: AVG 0.300053 MAX 0.326838 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29025.8 LOAD: AVG 0.300053 MAX 0.326838 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29025.8 LOAD: AVG 0.300053 MAX 0.316425 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29025.8 LDB: =============== DONE WITH MIGRATION ================ 29025.9 Info: useSync: 1 useProxySync: 0 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 -789.451 -31.6547 145.823 -31.6547 -245.995 -15.4357 145.823 -15.4357 -821.94 GPRESSURE: 45890000 -870.563 -166.005 99.7921 106.569 -199.194 -13.0222 174.093 78.0567 -745.021 PRESSAVG: 45890000 8.0247 3.93569 -13.6525 3.93569 -36.558 23.3011 -13.6525 23.3011 16.0223 GPRESSAVG: 45890000 7.17582 6.29973 -12.9316 4.4939 -37.4855 23.4751 -15.3189 25.0701 15.0243 TIMING: 45890000 CPU: 29027.8, 0.00852448/step Wall: 29027.8, 0.00852448/step, 9.73211 hours remaining, 3875.109375 MB of memory 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 1843.2702 10348.6321 6880.0028 78.0640 -67660.4492 -773.7989 0.0000 0.0000 22013.4489 -27270.8300 311.1312 -49284.2788 -27101.5756 310.0705 -619.1289 -604.9262 310122.0203 -4.1703 -5.0951 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45890000 PRESSURE: 45890500 350.221 -127.623 83.2928 -127.623 128.481 295.418 83.2928 295.418 138.198 GPRESSURE: 45890500 403.104 -305.247 5.5281 109.273 231.136 71.9221 245.744 314.641 67.0112 PRESSAVG: 45890500 -37.4973 -15.9058 61.2463 -15.9058 15.9145 33.2116 61.2463 33.2116 -24.3465 GPRESSAVG: 45890500 -37.651 -16.2826 60.9684 -17.2958 15.8061 33.3182 63.2263 33.4919 -24.7486 TIMING: 45890500 CPU: 29032.2, 0.00875856/step Wall: 29032.2, 0.00875856/step, 9.99814 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45890500 1869.0837 10349.6425 6868.8492 69.1391 -67950.5923 -614.7222 0.0000 0.0000 21988.3824 -27420.2177 310.7769 -49408.6001 -27248.6664 310.2779 205.6334 233.7504 308575.3876 -15.3098 -15.5311 PRESSURE: 45891000 396.643 -34.1738 -71.3585 -34.1738 -437.457 156.355 -71.3585 156.355 118.622 GPRESSURE: 45891000 440.968 -9.73907 70.5872 89.9378 -367.282 166.574 -100.902 -118.012 68.0062 PRESSAVG: 45891000 56.5931 -51.6311 2.10111 -51.6311 19.6362 -11.0602 2.10111 -11.0602 -1.34492 GPRESSAVG: 45891000 55.1433 -53.5371 2.87571 -51.463 19.9706 -10.3156 3.28997 -10.6556 0.0907955 TIMING: 45891000 CPU: 29036.4, 0.00841619/step Wall: 29036.4, 0.00841619/step, 9.60615 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45891000 1824.1727 10347.9200 6850.8335 80.4267 -67663.5958 -844.1596 0.0000 0.0000 21944.9295 -27459.4730 310.1628 -49404.4025 -27282.0571 309.8784 25.9362 47.2310 310463.8247 24.9614 25.0682 LDB: ============= START OF LOAD BALANCING ============== 29039.2 LDB: ============== END OF LOAD BALANCING =============== 29039.2 LDB: =============== DONE WITH MIGRATION ================ 29039.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29039.5 LDB: Largest compute 3054 load 0.045824 is 15.2% of average load 0.300654 LDB: Average compute 0.010263 is 3.4% of average load 0.300654 LDB: TIME 29039.5 LOAD: AVG 0.300654 MAX 0.329878 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29039.5 LOAD: AVG 0.300654 MAX 0.329878 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29039.5 LOAD: AVG 0.300654 MAX 0.317011 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29039.5 LDB: =============== DONE WITH MIGRATION ================ 29039.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45891500 663.173 -47.1673 -201.286 -47.1673 121.12 66.2904 -201.286 66.2904 508.477 GPRESSURE: 45891500 617.282 201.904 -155.562 134.341 283.21 86.1652 -311.365 -2.95628 440.24 PRESSAVG: 45891500 48.9136 -2.69461 -49.9913 -2.69461 -33.878 -17.9191 -49.9913 -17.9191 4.9308 GPRESSAVG: 45891500 49.7137 -2.28228 -49.7369 -5.47696 -33.3944 -18.0893 -51.7853 -18.7624 3.82091 TIMING: 45891500 CPU: 29040.6, 0.00846463/step Wall: 29040.6, 0.00846463/step, 9.66026 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45891500 1835.5289 10251.6736 6915.5311 87.5453 -67780.5243 -648.4344 0.0000 0.0000 21922.6788 -27416.0012 309.8483 -49338.6799 -27253.9989 309.1567 430.9235 446.9106 309249.2693 6.6555 6.7134 PRESSURE: 45892000 -7.67645 239.288 -276.25 239.288 -242.824 -217.466 -276.25 -217.466 254.659 GPRESSURE: 45892000 -137.353 75.856 -284.599 199.555 -104.643 -174.053 -74.1438 -208.234 302.506 PRESSAVG: 45892000 22.3668 -17.1023 -0.0397802 -17.1023 -28.638 75.9626 -0.0397801 75.9626 6.12745 GPRESSAVG: 45892000 24.1971 -17.8983 -1.88335 -17.1074 -30.3376 77.2075 0.58587 74.7668 5.1604 TIMING: 45892000 CPU: 29044.8, 0.00840882/step Wall: 29044.8, 0.00840882/step, 9.5954 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45892000 1822.4179 10378.6927 6913.6989 77.2200 -67599.5998 -818.4574 0.0000 0.0000 21971.5506 -27254.4769 310.5390 -49226.0275 -27083.4850 309.6780 1.3863 20.1699 311323.8945 -0.0479 -0.3267 PRESSURE: 45892500 182.207 171.384 465.753 171.384 -25.3481 -49.9822 465.753 -49.9822 431.638 GPRESSURE: 45892500 153.244 89.5647 352.059 77.1085 23.87 -147.371 244.52 -140.332 336.593 PRESSAVG: 45892500 -8.29835 0.900273 49.2375 0.900273 33.6893 -23.3111 49.2375 -23.3111 -2.86566 GPRESSAVG: 45892500 -8.06007 2.10924 49.3604 1.66204 33.8642 -23.6617 49.1082 -22.899 -1.74802 TIMING: 45892500 CPU: 29049, 0.00841814/step Wall: 29049, 0.00841814/step, 9.60487 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45892500 1938.6001 10345.9480 6888.9915 89.9843 -67753.3224 -652.3903 0.0000 0.0000 22019.3116 -27122.8772 311.2141 -49142.1888 -26946.4288 310.3068 196.1656 171.2358 309464.2033 7.5084 8.0187 LDB: ============= START OF LOAD BALANCING ============== 29052.7 LDB: ============== END OF LOAD BALANCING =============== 29052.7 LDB: =============== DONE WITH MIGRATION ================ 29052.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29053 LDB: Largest compute 586 load 0.042303 is 14.0% of average load 0.301747 LDB: Average compute 0.010288 is 3.4% of average load 0.301747 LDB: TIME 29053 LOAD: AVG 0.301747 MAX 0.325839 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29053 LOAD: AVG 0.301747 MAX 0.325839 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29053 LOAD: AVG 0.301747 MAX 0.318283 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29053 LDB: =============== DONE WITH MIGRATION ================ 29053 Info: useSync: 1 useProxySync: 0 PRESSURE: 45893000 91.8261 -21.3484 -82.3539 -21.3484 126.393 250.27 -82.3539 250.27 -153.178 GPRESSURE: 45893000 2.36864 86.6715 -128.731 -101.203 208.708 216.106 -83.1592 230.979 -121.515 PRESSAVG: 45893000 14.1697 -5.0215 -24.7203 -5.0215 51.4647 32.6979 -24.7203 32.6979 14.1779 GPRESSAVG: 45893000 13.526 -5.65576 -22.7059 -5.09418 51.4222 32.7518 -24.8474 33.6176 14.1824 TIMING: 45893000 CPU: 29053.2, 0.00841424/step Wall: 29053.2, 0.00841424/step, 9.59925 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45893000 1857.8842 10317.5601 6825.0615 95.1439 -67659.2804 -702.0980 0.0000 0.0000 22128.1741 -27137.5546 312.7527 -49265.7287 -26964.7824 311.5002 21.6801 29.8539 310652.9719 26.6041 26.3769 PRESSURE: 45893500 -158.658 141.884 80.4199 141.884 42.4778 -141.075 80.4199 -141.075 -5.64968 GPRESSURE: 45893500 -179.019 48.2472 113.49 147.315 229.461 -7.84023 -1.45304 -41.8726 -73.6851 PRESSAVG: 45893500 117.596 28.3465 -6.16898 28.3465 3.27288 16.6086 -6.16898 16.6086 -8.14877 GPRESSAVG: 45893500 119.175 26.4805 -7.47558 27.7506 2.86708 17.3066 -5.25832 17.4433 -8.69346 TIMING: 45893500 CPU: 29057.4, 0.00843959/step Wall: 29057.4, 0.00843959/step, 9.62699 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45893500 1887.6623 10295.8351 6853.6814 95.9819 -67545.8659 -846.1926 0.0000 0.0000 21910.0577 -27348.8401 309.6699 -49258.8978 -27178.6168 310.8622 -40.6100 -7.7477 310804.1282 37.5733 37.7829 PRESSURE: 45894000 -179.134 -36.3781 90.2807 -36.3781 -71.9594 -265.642 90.2807 -265.642 112.506 GPRESSURE: 45894000 -148.822 69.9519 237.325 62.9942 -181.54 -345.699 -154.225 -247.565 227.546 PRESSAVG: 45894000 17.0818 8.37847 5.01969 8.37847 -60.4234 11.0491 5.01969 11.0491 11.0589 GPRESSAVG: 45894000 17.7399 8.55889 6.18876 8.62748 -61.0704 9.95779 3.79356 9.62521 11.5726 TIMING: 45894000 CPU: 29061.7, 0.00842334/step Wall: 29061.7, 0.00842334/step, 9.60728 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45894000 1856.0542 10407.8661 6893.4484 75.0011 -67746.0639 -653.6829 0.0000 0.0000 21830.6410 -27336.7360 308.5475 -49167.3770 -27169.9385 310.0029 -46.1957 -34.2723 310865.8812 -10.7609 -10.5860 LDB: ============= START OF LOAD BALANCING ============== 29066.2 LDB: ============== END OF LOAD BALANCING =============== 29066.2 LDB: =============== DONE WITH MIGRATION ================ 29066.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29066.5 LDB: Largest compute 145 load 0.041783 is 14.0% of average load 0.299028 LDB: Average compute 0.010210 is 3.4% of average load 0.299028 LDB: TIME 29066.5 LOAD: AVG 0.299028 MAX 0.320681 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29066.5 LOAD: AVG 0.299028 MAX 0.320681 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29066.5 LOAD: AVG 0.299028 MAX 0.315228 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29066.5 LDB: =============== DONE WITH MIGRATION ================ 29066.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45894500 58.8254 117.732 -295.891 117.732 -59.4884 0.252904 -295.891 0.252904 -513.738 GPRESSURE: 45894500 -45.0612 295.409 -249.784 235.853 28.3338 -168.033 -293.323 -44.1745 -492.298 PRESSAVG: 45894500 -10.0175 -43.3547 -13.0944 -43.3547 16.2174 -13.4271 -13.0944 -13.4271 -2.94205 GPRESSAVG: 45894500 -9.43688 -40.7751 -12.3776 -41.9602 15.3444 -12.7323 -13.9148 -15.2453 -3.1144 TIMING: 45894500 CPU: 29065.9, 0.0084281/step Wall: 29065.9, 0.0084281/step, 9.61154 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45894500 1872.1746 10291.8892 6875.2791 95.1404 -67511.4414 -803.5912 0.0000 0.0000 22140.0091 -27040.5403 312.9200 -49180.5493 -26860.0085 311.2425 -171.4669 -169.6752 310411.1406 1.0859 0.9310 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 579.723 -17.4829 -54.8859 -17.4829 392.195 170.196 -54.8859 170.196 -88.8904 GPRESSURE: 45895000 465.445 -77.8359 133.254 2.79214 419.842 270.598 81.987 154.984 -16.9208 PRESSAVG: 45895000 41.9399 -46.6358 35.8759 -46.6358 -11.2219 20.5661 35.8759 20.5661 36.7918 GPRESSAVG: 45895000 42.0994 -46.6725 35.2358 -45.7117 -13.0961 20.4467 37.8114 21.2352 36.5438 TIMING: 45895000 CPU: 29070.1, 0.00846852/step Wall: 29070.1, 0.00846852/step, 9.65646 hours remaining, 3875.109375 MB of memory 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 1862.8871 10238.4452 6856.1152 86.4124 -67563.9318 -719.0619 0.0000 0.0000 21793.6380 -27445.4958 308.0245 -49239.1339 -27272.5857 309.9913 294.3428 289.4555 310011.2100 22.5033 21.8490 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45895000 PRESSURE: 45895500 716.066 140.486 129.532 140.486 189.763 2.43065 129.532 2.43065 -0.244939 GPRESSURE: 45895500 597.928 166.109 171.611 156.283 165.408 78.6747 84.3472 56.1754 120.479 PRESSAVG: 45895500 60.474 -128.092 33.8514 -128.092 -20.264 -5.65768 33.8514 -5.65768 17.1762 GPRESSAVG: 45895500 59.6127 -130.663 33.1664 -128.213 -20.6144 -4.32434 34.1221 -6.79593 18.1374 TIMING: 45895500 CPU: 29074.3, 0.0084221/step Wall: 29074.3, 0.0084221/step, 9.60236 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45895500 1810.2785 10336.9217 6860.0037 88.5464 -67833.5040 -662.6076 0.0000 0.0000 22104.1049 -27296.2565 312.4125 -49400.3613 -27114.7281 309.8666 301.8614 294.6049 309731.6727 19.1287 19.0452 LDB: ============= START OF LOAD BALANCING ============== 29079.7 LDB: ============== END OF LOAD BALANCING =============== 29079.7 LDB: =============== DONE WITH MIGRATION ================ 29079.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29080 LDB: Largest compute 3237 load 0.041444 is 13.8% of average load 0.299606 LDB: Average compute 0.010204 is 3.4% of average load 0.299606 LDB: TIME 29080 LOAD: AVG 0.299606 MAX 0.319053 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29080 LOAD: AVG 0.299606 MAX 0.319053 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29080 LOAD: AVG 0.299606 MAX 0.31608 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29080 LDB: =============== DONE WITH MIGRATION ================ 29080 Info: useSync: 1 useProxySync: 0 PRESSURE: 45896000 -101.922 -201.326 -135.307 -201.326 -2.0621 -352.975 -135.307 -352.975 113.012 GPRESSURE: 45896000 15.7164 35.7374 -41.87 -183.182 42.9871 -272.873 179.802 -397.612 105.83 PRESSAVG: 45896000 -46.8619 13.9754 78.7176 13.9754 -15.2502 4.51486 78.7176 4.51486 -12.4875 GPRESSAVG: 45896000 -45.3713 16.9747 78.8172 13.4119 -14.3354 2.53035 77.1199 5.5057 -14.3121 TIMING: 45896000 CPU: 29078.6, 0.00847206/step Wall: 29078.6, 0.00847206/step, 9.65815 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45896000 1895.9421 10347.6872 6864.6501 76.3214 -67903.0422 -542.2180 0.0000 0.0000 21959.2871 -27301.3723 310.3657 -49260.6594 -27132.2652 310.9690 3.0090 54.8445 311489.8137 -24.8666 -24.6729 PRESSURE: 45896500 652.617 -2.17257 -59.834 -2.17257 692.27 162.478 -59.834 162.478 57.5396 GPRESSURE: 45896500 547.666 128.415 -231.203 98.5464 717.52 177.152 124.118 -87.71 138.005 PRESSAVG: 45896500 50.0153 -65.0669 21.736 -65.0669 -74.5292 -5.56181 21.736 -5.56181 -0.0113888 GPRESSAVG: 45896500 50.7178 -65.5013 21.6776 -64.2188 -74.8965 -4.85904 22.1464 -5.43753 1.11179 TIMING: 45896500 CPU: 29082.8, 0.00844965/step Wall: 29082.8, 0.00844966/step, 9.63143 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45896500 1872.1718 10253.1075 6837.8712 89.4683 -67945.5069 -475.2248 0.0000 0.0000 21898.1441 -27469.9688 309.5015 -49368.1129 -27294.9988 309.4012 467.4753 467.7303 310755.1097 -8.1751 -7.6890 PRESSURE: 45897000 -320.047 -287.701 -117.37 -287.701 -15.0708 -536.731 -117.37 -536.731 10.8444 GPRESSURE: 45897000 -60.6329 -236.461 -106.98 -419.898 -163.106 -425.006 -61.5684 -472.456 -49.2385 PRESSAVG: 45897000 31.9766 -8.69276 -19.7554 -8.69276 -22.407 -31.6789 -19.7554 -31.6789 5.33787 GPRESSAVG: 45897000 32.1386 -6.58667 -21.2535 -7.55118 -22.1632 -31.7537 -19.7035 -31.3544 4.82997 TIMING: 45897000 CPU: 29087, 0.00848456/step Wall: 29087, 0.00848456/step, 9.67004 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45897000 1934.5005 10345.5970 6860.2090 82.4606 -67813.1638 -518.2590 0.0000 0.0000 22025.8553 -27082.8004 311.3066 -49108.6557 -26914.0476 310.7569 -108.0910 -90.9926 310992.2001 4.9692 4.9351 PRESSURE: 45897500 -221.511 -35.3534 160 -35.3534 -485.293 222.192 160 222.192 255.075 GPRESSURE: 45897500 -335.56 -29.5948 115.34 -285.431 -368.336 341.947 -39.3712 200.596 280.838 PRESSAVG: 45897500 -1.61471 -14.5899 -51.9663 -14.5899 42.6522 -9.81919 -51.9663 -9.81919 -24.9944 GPRESSAVG: 45897500 -2.15109 -14.6266 -52.7688 -11.8748 42.2148 -7.6553 -51.781 -11.8239 -24.9074 TIMING: 45897500 CPU: 29091.3, 0.0084725/step Wall: 29091.3, 0.0084725/step, 9.65512 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45897500 1922.3128 10251.7057 6876.8150 85.8141 -67947.3302 -578.1615 0.0000 0.0000 22098.5059 -27290.3382 312.3334 -49388.8440 -27117.9928 310.5438 -150.5763 -141.0194 310820.6436 5.3477 5.0521 LDB: ============= START OF LOAD BALANCING ============== 29093.2 LDB: ============== END OF LOAD BALANCING =============== 29093.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29093.2 LDB: ============= START OF LOAD BALANCING ============== 29093.6 LDB: Largest compute 1282 load 0.042485 is 14.1% of average load 0.300781 LDB: Average compute 0.010233 is 3.4% of average load 0.300781 LDB: TIME 29093.6 LOAD: AVG 0.300781 MAX 0.319974 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29093.6 LOAD: AVG 0.300781 MAX 0.319974 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29093.6 LOAD: AVG 0.300781 MAX 0.316522 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29093.6 LDB: =============== DONE WITH MIGRATION ================ 29093.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45898000 171.37 -207.574 132.434 -207.574 -530.473 -459.41 132.434 -459.41 -290.002 GPRESSURE: 45898000 57.0452 -178.775 239.337 -96.865 -458.633 -494.058 219.378 -176.859 -199.846 PRESSAVG: 45898000 -20.8675 -46.8775 -16.3243 -46.8775 48.2104 -15.4057 -16.3243 -15.4057 -15.7491 GPRESSAVG: 45898000 -20.1199 -45.7594 -16.2227 -47.1895 45.1404 -16.3562 -14.9217 -14.7152 -14.2133 TIMING: 45898000 CPU: 29095.5, 0.00844095/step Wall: 29095.5, 0.00844095/step, 9.61799 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45898000 1886.3278 10195.5134 6873.1950 77.3493 -67964.9714 -639.3904 0.0000 0.0000 22024.7800 -27547.1963 311.2914 -49571.9763 -27369.7458 309.0663 -216.3682 -200.4778 310228.4227 3.8646 3.6024 PRESSURE: 45898500 -481.099 -108.079 -293.139 -108.079 -174.289 4.35044 -293.139 4.35044 408.856 GPRESSURE: 45898500 -470.215 3.17431 -231.779 -61.2674 -89.3551 -13.9157 -495.467 108.205 384.681 PRESSAVG: 45898500 -20.8138 -40.3623 -3.55247 -40.3623 -7.20121 -57.6137 -3.55247 -57.6137 -10.6274 GPRESSAVG: 45898500 -21.9658 -38.8032 -3.39603 -42.1412 -6.7168 -57.0306 -4.64812 -60.1387 -11.2578 TIMING: 45898500 CPU: 29099.7, 0.00848161/step Wall: 29099.7, 0.00848161/step, 9.66315 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45898500 1928.8597 10387.7098 6856.6948 86.3895 -67684.1504 -727.6419 0.0000 0.0000 21819.2264 -27332.9121 308.3861 -49152.1385 -27166.3492 309.7546 -82.1771 -58.2962 309868.8295 -12.8808 -13.3135 PRESSURE: 45899000 716.929 35.4683 -14.6885 35.4683 -33.808 -106.463 -14.6885 -106.463 -8.8145 GPRESSURE: 45899000 771.719 40.4139 -77.2651 137.336 -72.7089 -77.9853 -71.3722 -73.242 43.0723 PRESSAVG: 45899000 -31.3698 -46.8072 -35.1003 -46.8072 -34.6715 17.4261 -35.1003 17.4261 4.05064 GPRESSAVG: 45899000 -34.4771 -47.6385 -34.2259 -45.3324 -35.6035 16.2935 -37.7235 15.0367 3.98006 TIMING: 45899000 CPU: 29103.9, 0.00841568/step Wall: 29103.9, 0.00841568/step, 9.58686 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45899000 1851.3936 10319.6477 6834.3774 77.4640 -67679.3325 -630.1092 0.0000 0.0000 22008.1610 -27218.3981 311.0565 -49226.5591 -27053.0731 310.3810 224.7687 247.3608 310483.0496 -20.6635 -22.0335 LDB: ============= START OF LOAD BALANCING ============== 29106.7 LDB: ============== END OF LOAD BALANCING =============== 29106.7 LDB: =============== DONE WITH MIGRATION ================ 29106.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29107.1 LDB: Largest compute 2961 load 0.044276 is 14.7% of average load 0.301474 LDB: Average compute 0.010297 is 3.4% of average load 0.301474 LDB: TIME 29107.1 LOAD: AVG 0.301474 MAX 0.323968 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29107.1 LOAD: AVG 0.301474 MAX 0.323968 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29107.1 LOAD: AVG 0.301474 MAX 0.317872 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29107.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29107.1 PRESSURE: 45899500 218.606 258.685 -80.2303 258.685 -51.0705 -301.571 -80.2303 -301.571 -27.6595 GPRESSURE: 45899500 368.721 242.881 -62.5505 138.991 -138.923 -169.026 -94.376 -460.455 -6.11516 PRESSAVG: 45899500 10.472 -51.6604 3.77806 -51.6604 27.2657 -70.2946 3.77806 -70.2946 -12.3455 GPRESSAVG: 45899500 9.53645 -50.1909 4.81802 -52.3673 28.1103 -69.7178 3.41174 -69.0248 -11.6284 TIMING: 45899500 CPU: 29108.1, 0.00843543/step Wall: 29108.1, 0.00843543/step, 9.60818 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45899500 1831.8661 10359.4928 6872.3253 80.8779 -67958.7458 -496.9092 0.0000 0.0000 21934.6979 -27376.3950 310.0182 -49311.0929 -27194.1908 311.1063 46.6253 74.5610 311076.9177 8.4641 8.6728 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 -654.889 47.5461 -231.534 47.5461 -426.901 166.887 -231.534 166.887 517.714 GPRESSURE: 45900000 -535.981 -1.96171 -298.152 52.4005 -477.269 61.0799 -261.673 103.601 472.326 PRESSAVG: 45900000 62.7647 -26.0758 -40.7127 -26.0758 -0.892004 -17.7042 -40.7127 -17.7042 -18.7467 GPRESSAVG: 45900000 61.1749 -25.4099 -39.045 -24.2068 -0.746451 -17.9285 -39.5568 -21.0848 -18.2479 TIMING: 45900000 CPU: 29112.4, 0.0084772/step Wall: 29112.4, 0.0084772/step, 9.65459 hours remaining, 3875.109375 MB of memory 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 1858.8421 10273.2586 6917.8949 81.9221 -67790.1494 -634.8474 0.0000 0.0000 21974.6403 -27318.4387 310.5827 -49293.0790 -27143.3430 310.7464 -188.0253 -180.3080 311121.1935 14.3753 14.0602 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45900000 PRESSURE: 45900500 19.6494 143.996 -119.812 143.996 -245.883 22.2698 -119.812 22.2698 4.66578 GPRESSURE: 45900500 66.8753 176.051 -104.285 169.934 -248.955 -16.9315 14.1166 176.792 27.8164 PRESSAVG: 45900500 33.2638 -49.815 -33.2518 -49.815 -49.092 -15.5338 -33.2518 -15.5338 0.763508 GPRESSAVG: 45900500 31.7262 -51.424 -31.6071 -49.4111 -47.9706 -16.1442 -33.9232 -13.6652 0.850479 TIMING: 45900500 CPU: 29116.6, 0.00847585/step Wall: 29116.6, 0.00847585/step, 9.65187 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45900500 1881.6707 10393.9640 6826.5676 79.8425 -67700.9800 -738.6482 0.0000 0.0000 22135.8531 -27121.7301 312.8612 -49257.5833 -26937.2064 311.0931 -73.8558 -51.4210 311907.4452 -5.0216 -5.1313 LDB: ============= START OF LOAD BALANCING ============== 29120.3 LDB: ============== END OF LOAD BALANCING =============== 29120.3 LDB: =============== DONE WITH MIGRATION ================ 29120.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29120.6 LDB: Largest compute 2961 load 0.044179 is 14.8% of average load 0.299510 LDB: Average compute 0.010205 is 3.4% of average load 0.299510 LDB: TIME 29120.6 LOAD: AVG 0.29951 MAX 0.325811 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29120.6 LOAD: AVG 0.29951 MAX 0.325811 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29120.6 LOAD: AVG 0.29951 MAX 0.315829 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29120.6 LDB: =============== DONE WITH MIGRATION ================ 29120.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45901000 -308.479 264.215 13.2024 264.215 248.654 -35.1242 13.2024 -35.1242 99.6674 GPRESSURE: 45901000 -210.617 219.624 -121.059 143.347 323.64 -105.842 72.7638 -104.912 2.10643 PRESSAVG: 45901000 17.0198 -43.3992 -27.6919 -43.3992 -16.3994 -64.7036 -27.6919 -64.7036 -28.4105 GPRESSAVG: 45901000 19.0624 -43.5598 -28.2399 -44.5779 -17.6863 -65.1899 -28.5616 -65.2184 -30.217 TIMING: 45901000 CPU: 29120.8, 0.00844089/step Wall: 29120.8, 0.00844089/step, 9.61089 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45901000 1810.7283 10403.7744 6831.0454 79.8881 -67633.8329 -743.5140 0.0000 0.0000 21952.9135 -27298.9972 310.2756 -49251.9107 -27130.3840 310.7069 13.2810 38.3763 310774.5220 -9.2634 -9.6136 PRESSURE: 45901500 -527.025 129.081 127.311 129.081 -876.973 262.354 127.311 262.354 -538.496 GPRESSURE: 45901500 -358.013 106.697 -61.8681 80.6792 -771.339 247.384 -34.9294 52.3894 -767.074 PRESSAVG: 45901500 -24.8774 -86.492 -19.5834 -86.492 32.5196 46.842 -19.5834 46.842 0.882291 GPRESSAVG: 45901500 -25.1933 -84.1846 -16.9914 -85.9783 30.6515 45.8365 -18.4986 46.2075 1.90991 TIMING: 45901500 CPU: 29125.1, 0.0084306/step Wall: 29125.1, 0.0084306/step, 9.598 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45901500 1906.4396 10444.1481 6854.7018 83.9148 -67684.2984 -745.4401 0.0000 0.0000 21865.3257 -27275.2086 309.0377 -49140.5343 -27102.6353 310.2469 -647.4978 -632.1421 310827.8323 2.8415 2.4560 PRESSURE: 45902000 -339.575 -89.7035 80.6342 -89.7035 77.7681 -5.56469 80.6342 -5.56469 -191.497 GPRESSURE: 45902000 -336.741 84.4398 -83.1491 19.6851 134.52 -4.47411 -65.9284 267.134 -176.825 PRESSAVG: 45902000 -12.8508 -19.4074 -33.7809 -19.4074 -16.7763 46.9823 -33.7809 46.9823 25.7411 GPRESSAVG: 45902000 -13.2561 -18.4923 -37.0413 -18.4515 -17.7107 45.9153 -32.5842 48.4385 25.506 TIMING: 45902000 CPU: 29129.3, 0.00840434/step Wall: 29129.3, 0.00840434/step, 9.56694 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45902000 1851.8653 10396.5590 6825.8601 83.7744 -67737.4730 -604.4318 0.0000 0.0000 22110.8495 -27072.9965 312.5078 -49183.8460 -26903.0884 310.4844 -151.1011 -126.3486 310544.9389 -1.2953 -1.8203 LDB: ============= START OF LOAD BALANCING ============== 29133.7 LDB: ============== END OF LOAD BALANCING =============== 29133.7 LDB: =============== DONE WITH MIGRATION ================ 29133.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29134.1 LDB: Largest compute 1282 load 0.044484 is 14.8% of average load 0.300024 LDB: Average compute 0.010231 is 3.4% of average load 0.300024 LDB: TIME 29134.1 LOAD: AVG 0.300024 MAX 0.331749 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29134.1 LOAD: AVG 0.300024 MAX 0.331749 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29134.1 LOAD: AVG 0.300024 MAX 0.316501 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29134.1 LDB: =============== DONE WITH MIGRATION ================ 29134.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45902500 -24.4111 -32.8091 51.7433 -32.8091 -45.7604 4.61083 51.7433 4.61083 175.433 GPRESSURE: 45902500 80.1179 -74.3141 -4.5077 -108.646 -111.722 22.3375 145.535 142.639 101.832 PRESSAVG: 45902500 -25.0199 -16.9949 -63.9384 -16.9949 56.755 58.285 -63.9384 58.285 22.5256 GPRESSAVG: 45902500 -23.5115 -17.3125 -62.1637 -18.5165 57.3149 59.1345 -66.1566 59.0012 24.0682 TIMING: 45902500 CPU: 29133.5, 0.00841569/step Wall: 29133.5, 0.00841568/step, 9.57869 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45902500 1925.6516 10271.6576 6820.4447 91.9505 -67779.5306 -556.0346 0.0000 0.0000 22002.0869 -27223.7738 310.9706 -49225.8607 -27051.6018 311.1918 35.0871 23.4095 311126.0519 18.0869 19.2905 PRESSURE: 45903000 -236.969 -173.684 82.4824 -173.684 -419.739 183.62 82.4824 183.62 -779.296 GPRESSURE: 45903000 -181.361 -84.5951 225.019 -409.944 -375.693 271.655 105.789 -62.4198 -875.801 PRESSAVG: 45903000 45.5844 -38.2973 -3.19638 -38.2973 -56.1696 48.7472 -3.19638 48.7472 -9.74133 GPRESSAVG: 45903000 43.3236 -38.0712 -2.87677 -38.0532 -56.88 48.856 -3.39347 49.3696 -10.4298 TIMING: 45903000 CPU: 29137.7, 0.00841972/step Wall: 29137.7, 0.00841972/step, 9.58211 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45903000 1928.7490 10438.9880 6834.9872 70.2026 -67666.1179 -748.6461 0.0000 0.0000 21925.4989 -27216.3383 309.8882 -49141.8372 -27047.2185 310.3768 -478.6679 -477.6183 310384.6362 -6.7755 -7.9954 PRESSURE: 45903500 -823.195 -148.258 267.884 -148.258 -758.65 -172.37 267.884 -172.37 -1001.35 GPRESSURE: 45903500 -643.093 -32.7181 42.9704 -51.772 -841.257 -138.683 393.351 -271.768 -1032.03 PRESSAVG: 45903500 25.5757 -30.1214 32.556 -30.1214 -6.4053 -21.2892 32.556 -21.2892 -4.85216 GPRESSAVG: 45903500 27.2259 -31.628 30.279 -29.9974 -9.35409 -20.0172 30.2939 -22.6613 -4.50519 TIMING: 45903500 CPU: 29141.9, 0.00844084/step Wall: 29141.9, 0.00844084/step, 9.60497 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45903500 1865.8432 10349.5800 6817.3723 76.0132 -67606.1356 -868.5634 0.0000 0.0000 21999.5099 -27366.3805 310.9342 -49365.8903 -27192.5060 309.9452 -861.0666 -838.7924 311913.6914 4.7727 4.4555 LDB: ============= START OF LOAD BALANCING ============== 29147.2 LDB: ============== END OF LOAD BALANCING =============== 29147.2 LDB: =============== DONE WITH MIGRATION ================ 29147.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29147.6 LDB: Largest compute 2961 load 0.040467 is 13.5% of average load 0.300783 LDB: Average compute 0.010264 is 3.4% of average load 0.300783 LDB: TIME 29147.6 LOAD: AVG 0.300783 MAX 0.324008 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29147.6 LOAD: AVG 0.300783 MAX 0.324008 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29147.6 LOAD: AVG 0.300783 MAX 0.316677 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29147.6 LDB: =============== DONE WITH MIGRATION ================ 29147.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45904000 425.83 64.7916 251.583 64.7916 -591.318 -169.197 251.583 -169.197 -465.017 GPRESSURE: 45904000 451.305 9.4988 -54.6826 256.527 -596.602 -162.903 422.498 -511.531 -475.098 PRESSAVG: 45904000 69.4717 -0.500547 60.8036 -0.500547 -123.272 -30.8987 60.8036 -30.8987 -22.9313 GPRESSAVG: 45904000 68.5962 -0.623525 62.771 -1.87443 -121.125 -32.1393 61.8168 -28.9018 -23.5809 TIMING: 45904000 CPU: 29146.1, 0.00845995/step Wall: 29146.1, 0.00845995/step, 9.62554 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45904000 1905.2286 10384.8481 6912.6376 84.5528 -67861.1651 -710.6377 0.0000 0.0000 22138.4596 -27146.0761 312.8981 -49284.5357 -26971.0197 310.3148 -210.1686 -206.7981 310801.1292 -25.5773 -25.3700 PRESSURE: 45904500 318.332 -153.518 224.347 -153.518 124.684 294.628 224.347 294.628 395.016 GPRESSURE: 45904500 242.593 -114.341 226.57 -212.661 158.069 188.063 357.092 374.465 492.167 PRESSAVG: 45904500 64.8404 -30.1579 7.7684 -30.1579 -36.5701 -86.4513 7.7684 -86.4513 13.6776 GPRESSAVG: 45904500 64.7319 -27.9593 8.06452 -32.3368 -38.9197 -86.6272 6.67318 -86.6843 14.4267 TIMING: 45904500 CPU: 29150.3, 0.00842904/step Wall: 29150.3, 0.00842904/step, 9.58921 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45904500 1873.5211 10378.4031 6920.2252 75.6863 -68042.0522 -413.1937 0.0000 0.0000 21972.9417 -27234.4686 310.5587 -49207.4102 -27054.8065 310.4214 279.3440 297.6096 310343.5004 13.9826 13.4130 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 -82.2607 -179.327 214.542 -179.327 328.503 23.6152 214.542 23.6152 -439.051 GPRESSURE: 45905000 114.816 -61.5659 243.914 -135.126 124.775 37.7627 21.8792 -39.198 -381.503 PRESSAVG: 45905000 107.006 -106.482 54.7596 -106.482 -74.5806 21.5078 54.7596 21.5078 -25.187 GPRESSAVG: 45905000 106.743 -106 55.3965 -104.501 -74.2115 23.4857 54.1498 21.6301 -24.3551 TIMING: 45905000 CPU: 29154.6, 0.00845307/step Wall: 29154.6, 0.00845307/step, 9.61537 hours remaining, 3875.109375 MB of memory 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 1839.6492 10337.3069 6887.0880 83.9908 -67855.2356 -708.5044 0.0000 0.0000 22035.8382 -27379.8669 311.4477 -49415.7051 -27194.4066 310.4486 -64.2697 -47.3039 311428.5568 2.4129 2.7255 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45905000 PRESSURE: 45905500 571.088 -285.634 -321.144 -285.634 112.319 -278.726 -321.144 -278.726 506.587 GPRESSURE: 45905500 550.437 -413.796 -230.432 -322.643 201.22 -24.3747 -301.656 -391.924 458.797 PRESSAVG: 45905500 36.3566 -102.01 12.8271 -102.01 5.77889 -34.1411 12.8271 -34.1411 -10.3584 GPRESSAVG: 45905500 35.4771 -102.374 13.1231 -101.512 4.40945 -34.8023 12.8478 -36.3553 -10.8527 TIMING: 45905500 CPU: 29158.8, 0.00846301/step Wall: 29158.8, 0.00846301/step, 9.6255 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45905500 1841.8417 10397.5761 6838.9712 86.8983 -67664.5896 -682.1222 0.0000 0.0000 21795.8686 -27385.5560 308.0560 -49181.4246 -27220.4438 309.7173 396.6645 403.4847 311466.9907 10.5924 9.6779 LDB: ============= START OF LOAD BALANCING ============== 29160.8 LDB: ============== END OF LOAD BALANCING =============== 29160.8 LDB: =============== DONE WITH MIGRATION ================ 29160.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29161.1 LDB: Largest compute 1282 load 0.043280 is 14.5% of average load 0.299073 LDB: Average compute 0.010228 is 3.4% of average load 0.299073 LDB: TIME 29161.1 LOAD: AVG 0.299073 MAX 0.32696 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29161.1 LOAD: AVG 0.299073 MAX 0.32696 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29161.1 LOAD: AVG 0.299073 MAX 0.315115 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29161.1 LDB: =============== DONE WITH MIGRATION ================ 29161.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45906000 81.9373 -188.131 476.627 -188.131 78.3469 -251.837 476.627 -251.837 -223.865 GPRESSURE: 45906000 121.631 -154.399 409.653 -236.488 88.791 -182.223 307.254 -78.8557 -275.945 PRESSAVG: 45906000 15.2768 -82.2715 -34.1428 -82.2715 17.2062 -18.112 -34.1428 -18.112 -2.53836 GPRESSAVG: 45906000 16.131 -81.7467 -34.198 -81.7517 16.254 -18.832 -32.921 -19.7726 -3.3468 TIMING: 45906000 CPU: 29163, 0.00849742/step Wall: 29163, 0.00849742/step, 9.66345 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45906000 1905.8112 10416.8648 6845.8112 74.8208 -67873.0073 -590.8888 0.0000 0.0000 22032.4002 -27188.1880 311.3991 -49220.5881 -27028.0728 310.9505 -21.1936 -21.8410 310071.2539 9.9815 9.6794 PRESSURE: 45906500 -116.959 -141.646 -84.395 -141.646 -298.852 18.5576 -84.395 18.5576 -47.4565 GPRESSURE: 45906500 -117.895 -32.2207 -99.231 -116.173 -331.012 6.2064 -112.675 122.851 84.7963 PRESSAVG: 45906500 -28.3578 -4.0685 39.3628 -4.0685 17.5116 -3.46879 39.3628 -3.46879 -48.8182 GPRESSAVG: 45906500 -29.3134 -2.17422 39.3901 -4.94774 16.8498 -3.52483 40.9853 -2.61531 -48.194 TIMING: 45906500 CPU: 29167.3, 0.00846179/step Wall: 29167.3, 0.00846179/step, 9.62176 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45906500 1914.7170 10351.7342 6874.2451 87.9561 -67704.3773 -852.3521 0.0000 0.0000 21936.5046 -27391.5724 310.0437 -49328.0770 -27217.5068 311.3769 -154.4225 -121.3702 309220.4851 -19.8881 -20.2192 PRESSURE: 45907000 -294.637 345.311 32.9509 345.311 -630.614 -80.7566 32.9509 -80.7566 196.943 GPRESSURE: 45907000 -110.765 367.967 -7.32898 280.955 -451.825 -84.9706 232.434 -87.56 -21.2004 PRESSAVG: 45907000 18.9508 -71.7832 65.5866 -71.7832 -36.2368 3.16689 65.5866 3.16689 -9.27017 GPRESSAVG: 45907000 17.8613 -72.1244 66.0597 -71.8895 -35.9588 1.47061 65.2142 3.57137 -8.88128 TIMING: 45907000 CPU: 29171.5, 0.00848372/step Wall: 29171.5, 0.00848372/step, 9.64552 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45907000 1812.7593 10388.0186 6886.9470 68.8327 -67644.0005 -847.7651 0.0000 0.0000 21931.9712 -27403.2369 309.9796 -49335.2081 -27230.6197 310.1006 -242.7693 -194.5969 310393.7352 -8.8521 -8.9929 LDB: ============= START OF LOAD BALANCING ============== 29174.3 LDB: ============== END OF LOAD BALANCING =============== 29174.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29174.3 LDB: ============= START OF LOAD BALANCING ============== 29174.7 LDB: Largest compute 1114 load 0.043667 is 14.5% of average load 0.301665 LDB: Average compute 0.010283 is 3.4% of average load 0.301665 LDB: TIME 29174.7 LOAD: AVG 0.301665 MAX 0.325413 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29174.7 LOAD: AVG 0.301665 MAX 0.325413 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29174.7 LOAD: AVG 0.301665 MAX 0.316899 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29174.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29174.7 PRESSURE: 45907500 -310.092 -274.005 -216.668 -274.005 447.479 109.573 -216.668 109.573 401.747 GPRESSURE: 45907500 -236.734 -161.116 -261.471 -35.1279 372.802 24.5891 -351.244 -210.274 390.28 PRESSAVG: 45907500 16.9013 49.5357 19.9333 49.5357 -2.5595 3.85686 19.9333 3.85686 14.4363 GPRESSAVG: 45907500 15.5781 49.6472 17.852 49.3245 -3.87375 4.1199 21.61 2.55216 13.489 TIMING: 45907500 CPU: 29175.8, 0.00846389/step Wall: 29175.8, 0.00846389/step, 9.6218 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45907500 1886.5488 10340.9407 6892.6654 88.4706 -68029.1201 -564.6734 0.0000 0.0000 22124.5884 -27260.5796 312.7020 -49385.1679 -27079.7636 311.4681 179.7114 175.4491 310741.4712 9.5927 8.3978 PRESSURE: 45908000 330.481 -146.437 -92.5845 -146.437 -301.342 487.896 -92.5845 487.896 75.0891 GPRESSURE: 45908000 293.158 -48.9055 -98.2395 -176.158 -206.928 468.929 -33.6374 274.313 85.6836 PRESSAVG: 45908000 63.894 2.46968 -34.0563 2.46968 16.5026 -28.2881 -34.0563 -28.2881 5.20922 GPRESSAVG: 45908000 63.3418 6.15169 -34.1529 2.26258 16.138 -29.9016 -31.7198 -27.3281 6.26207 TIMING: 45908000 CPU: 29180, 0.0084076/step Wall: 29180, 0.0084076/step, 9.55664 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45908000 1855.4405 10369.6168 6864.5157 88.5869 -67860.9292 -462.5026 0.0000 0.0000 22039.8133 -27105.4585 311.5038 -49145.2719 -26929.5385 311.6449 34.7429 57.3047 310629.6610 28.5353 28.5806 PRESSURE: 45908500 -323.176 -149.06 177.611 -149.06 -242.169 -12.2204 177.611 -12.2204 -1135.39 GPRESSURE: 45908500 -379.254 -63.2879 -73.7148 -103.034 -198.999 54.7263 238.076 116.26 -1079.03 PRESSAVG: 45908500 1.65083 -19.11 85.2008 -19.11 -15.167 -0.665985 85.2008 -0.665985 9.63588 GPRESSAVG: 45908500 2.12701 -21.3413 86.9912 -19.9295 -14.0255 0.874129 83.8971 -1.65592 7.95684 TIMING: 45908500 CPU: 29184.2, 0.00845732/step Wall: 29184.2, 0.00845732/step, 9.61198 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45908500 1872.5491 10352.4031 6902.0838 83.2261 -67867.6686 -674.0949 0.0000 0.0000 21986.5663 -27344.9352 310.7513 -49331.5015 -27168.7765 312.0044 -566.9118 -552.4291 310812.0576 -1.2934 -1.3139 LDB: ============= START OF LOAD BALANCING ============== 29187.9 LDB: ============== END OF LOAD BALANCING =============== 29187.9 LDB: =============== DONE WITH MIGRATION ================ 29187.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29188.2 LDB: Largest compute 87 load 0.043900 is 14.6% of average load 0.300315 LDB: Average compute 0.010266 is 3.4% of average load 0.300315 LDB: TIME 29188.2 LOAD: AVG 0.300315 MAX 0.323861 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29188.2 LOAD: AVG 0.300315 MAX 0.323861 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29188.2 LOAD: AVG 0.300315 MAX 0.316802 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29188.2 LDB: =============== DONE WITH MIGRATION ================ 29188.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45909000 -654.447 171.419 -1.98308 171.419 -611.946 127.522 -1.98308 127.522 -343.918 GPRESSURE: 45909000 -667.189 119.336 136.599 137.094 -554.607 214.759 -251.299 46.4201 -330.964 PRESSAVG: 45909000 1.22796 -37.2779 -7.58037 -37.2779 8.28379 64.0295 -7.58037 64.0295 -3.65701 GPRESSAVG: 45909000 0.627927 -37.3453 -8.67884 -36.627 9.59063 64.288 -7.80269 62.8626 -3.09176 TIMING: 45909000 CPU: 29188.4, 0.00850699/step Wall: 29188.4, 0.00850699/step, 9.66725 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45909000 1889.7267 10268.4871 6855.3310 75.1233 -67683.0862 -908.5765 0.0000 0.0000 21661.6567 -27841.3379 306.1591 -49502.9946 -27670.6906 309.7566 -536.7702 -517.5869 311016.1804 1.9516 2.3756 PRESSURE: 45909500 -232.968 -310.612 119.517 -310.612 -50.3967 -94.5077 119.517 -94.5077 48.0756 GPRESSURE: 45909500 -211.053 -274.045 35.9533 -200.647 -143.759 -190.881 0.549718 -66.0588 185.218 PRESSAVG: 45909500 -1.10114 -53.3933 4.2805 -53.3933 12.7629 -23.6925 4.2805 -23.6925 5.64661 GPRESSAVG: 45909500 -0.611527 -51.826 4.44055 -55.3679 12.1839 -23.9188 5.11045 -24.1498 6.4107 TIMING: 45909500 CPU: 29192.7, 0.00849635/step Wall: 29192.7, 0.00849635/step, 9.65397 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45909500 1871.5508 10365.3649 6845.1592 75.9456 -67912.5382 -496.2134 0.0000 0.0000 21838.1884 -27412.5427 308.6541 -49250.7311 -27229.9272 308.9375 -78.4298 -56.5310 309886.4774 5.7695 5.9944 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 743.096 26.3833 163.394 26.3833 594.188 95.2617 163.394 95.2617 808.453 GPRESSURE: 45910000 849.581 127.425 384.15 119.491 597.971 66.1684 7.18814 -15.2129 703.781 PRESSAVG: 45910000 6.88922 -3.93066 -2.56165 -3.93066 14.5706 29.9736 -2.56165 29.9736 -3.77579 GPRESSAVG: 45910000 6.39782 -3.81291 -2.89303 -2.85996 13.7494 31.0803 -2.63656 28.3279 -3.68922 TIMING: 45910000 CPU: 29197, 0.00852257/step Wall: 29197, 0.00852257/step, 9.68258 hours remaining, 3875.109375 MB of memory 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 1861.7994 10629.8139 6881.8930 88.5705 -68249.2363 -439.8001 0.0000 0.0000 21796.4054 -27430.5541 308.0636 -49226.9596 -27260.1095 309.6750 715.2453 717.1112 309768.1276 5.8947 5.4860 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45910000 LDB: ============= START OF LOAD BALANCING ============== 29201.5 LDB: ============== END OF LOAD BALANCING =============== 29201.5 LDB: =============== DONE WITH MIGRATION ================ 29201.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29201.8 LDB: Largest compute 3191 load 0.041102 is 13.7% of average load 0.300421 LDB: Average compute 0.010244 is 3.4% of average load 0.300421 LDB: TIME 29201.8 LOAD: AVG 0.300421 MAX 0.322412 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29201.8 LOAD: AVG 0.300421 MAX 0.322412 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29201.8 LOAD: AVG 0.300421 MAX 0.316479 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29201.8 LDB: =============== DONE WITH MIGRATION ================ 29201.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45910500 63.9883 -207.351 341.889 -207.351 493.333 216.213 341.889 216.213 324.638 GPRESSURE: 45910500 71.4753 -77.8052 315.231 -136.785 474.652 210.778 162.371 395.278 347.245 PRESSAVG: 45910500 3.70691 -11.4381 36.5151 -11.4381 22.3074 111.274 36.5151 111.274 -2.85745 GPRESSAVG: 45910500 3.62065 -12.5264 35.748 -12.1184 22.3255 109.447 36.021 110.973 -2.61771 TIMING: 45910500 CPU: 29201.2, 0.00846949/step Wall: 29201.2, 0.00846949/step, 9.6211 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45910500 1875.9315 10387.3495 6894.6010 84.8168 -67971.0962 -597.5890 0.0000 0.0000 21865.4231 -27460.5633 309.0391 -49325.9864 -27282.4396 309.2086 293.9861 297.7908 309838.1727 7.7190 7.7761 PRESSURE: 45911000 -260.484 -199.424 10.905 -199.424 -85.6319 522.91 10.905 522.91 460.825 GPRESSURE: 45911000 -241.016 29.8293 -33.3461 -40.5419 -153.037 427.336 18.9709 401.8 447.399 PRESSAVG: 45911000 11.2437 -25.7067 17.5259 -25.7067 -1.89562 45.1406 17.5259 45.1406 -2.61716 GPRESSAVG: 45911000 10.9815 -26.6578 18.8732 -26.5657 -2.64669 42.2809 15.6178 44.9334 -1.14363 TIMING: 45911000 CPU: 29205.4, 0.00851782/step Wall: 29205.4, 0.00851782/step, 9.67483 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45911000 1870.7361 10392.5749 6868.6552 79.8192 -67899.5722 -557.6139 0.0000 0.0000 21739.1293 -27506.2713 307.2541 -49245.4006 -27342.1191 310.0250 38.2363 17.7817 311557.9002 2.2436 2.3971 PRESSURE: 45911500 15.7994 -147.45 168.455 -147.45 -166.907 40.0396 168.455 40.0396 -1.60998 GPRESSURE: 45911500 29.7846 -223.531 167.096 -47.0227 -107.904 96.7019 247.426 -79.4802 -22.0296 PRESSAVG: 45911500 88.1854 -8.92275 -23.0294 -8.92275 -62.3126 37.5528 -23.0294 37.5528 23.5911 GPRESSAVG: 45911500 88.1163 -8.38466 -23.2439 -8.30812 -63.8031 38.7546 -21.4042 39.5608 23.6938 TIMING: 45911500 CPU: 29209.7, 0.00859509/step Wall: 29209.7, 0.00859509/step, 9.7614 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45911500 1891.3299 10297.1918 6845.7118 73.5425 -67744.2594 -721.7780 0.0000 0.0000 21954.9069 -27403.3545 310.3038 -49358.2614 -27230.3597 309.3249 -50.9058 -33.3829 311138.3864 16.4879 16.0023 LDB: ============= START OF LOAD BALANCING ============== 29215.2 LDB: ============== END OF LOAD BALANCING =============== 29215.2 LDB: =============== DONE WITH MIGRATION ================ 29215.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29215.5 LDB: Largest compute 3191 load 0.044286 is 14.7% of average load 0.300639 LDB: Average compute 0.010269 is 3.4% of average load 0.300639 LDB: TIME 29215.5 LOAD: AVG 0.300639 MAX 0.326545 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29215.5 LOAD: AVG 0.300639 MAX 0.326545 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29215.5 LOAD: AVG 0.300639 MAX 0.316998 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29215.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29215.5 PRESSURE: 45912000 13.8343 -104.042 258.162 -104.042 81.2245 -126.545 258.162 -126.545 -739.319 GPRESSURE: 45912000 104.868 170.462 374.808 -42.6303 -43.0694 -146.322 132.548 41.1604 -710.961 PRESSAVG: 45912000 113.152 -17.6428 -13.7924 -17.6428 -35.2324 62.8373 -13.7924 62.8373 0.792328 GPRESSAVG: 45912000 114.392 -16.6859 -12.6637 -16.7319 -37.4651 61.8531 -13.6255 62.2429 -0.0457927 TIMING: 45912000 CPU: 29214.1, 0.00864788/step Wall: 29214.1, 0.00864788/step, 9.82015 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45912000 1819.7176 10458.6578 6873.0118 83.4092 -67649.3540 -613.7554 0.0000 0.0000 22072.8924 -26955.4206 311.9714 -49028.3131 -26787.1212 310.3887 -214.7535 -216.3873 310632.5758 26.2373 25.6269 PRESSURE: 45912500 682.161 -343.087 6.91792 -343.087 139.344 133.084 6.91792 133.084 226.943 GPRESSURE: 45912500 689.463 -265.159 -34.3637 -217.8 121.63 -26.1267 -135.778 10.7562 219.864 PRESSAVG: 45912500 110.266 13.4076 -62.4681 13.4076 -78.5743 -13.718 -62.4681 -13.718 14.7272 GPRESSAVG: 45912500 108.186 14.8835 -61.3097 13.3341 -77.4481 -14.8255 -63.0965 -13.7452 15.8333 TIMING: 45912500 CPU: 29218.3, 0.00847487/step Wall: 29218.3, 0.00847488/step, 9.62252 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45912500 1899.7081 10368.1013 6881.4924 91.0452 -67630.5968 -539.2866 0.0000 0.0000 22072.6634 -26856.8729 311.9681 -48929.5363 -26683.6752 312.2787 349.4827 343.6524 311026.1742 15.4730 15.5238 PRESSURE: 45913000 -665.38 26.6745 524.721 26.6745 -209.018 -108.869 524.721 -108.869 181.299 GPRESSURE: 45913000 -608.969 15.7117 592.615 160.258 -325.937 -259.807 326.945 110.871 309.812 PRESSAVG: 45913000 13.9722 27.1269 30.2123 27.1269 -3.45992 4.83518 30.2123 4.83518 36.8556 GPRESSAVG: 45913000 14.236 24.8006 27.9698 27.1895 -3.11867 5.5614 29.6511 5.38175 35.6402 TIMING: 45913000 CPU: 29222.5, 0.0084632/step Wall: 29222.5, 0.0084632/step, 9.60808 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45913000 1873.5318 10412.3972 6861.7012 83.4240 -67643.5093 -699.8011 0.0000 0.0000 21996.4514 -27115.8048 310.8910 -49112.2562 -26946.9539 312.0028 -231.0331 -208.3650 309938.9493 15.7893 15.5858 PRESSURE: 45913500 355.028 -133.735 19.1134 -133.735 -215.176 192.708 19.1134 192.708 -98.0268 GPRESSURE: 45913500 292.356 51.5827 -27.1372 -37.1281 -38.2379 245.294 -101.626 165.172 -103.555 PRESSAVG: 45913500 -73.6048 47.4405 52.4158 47.4405 61.0966 -25.018 52.4158 -25.018 7.55228 GPRESSAVG: 45913500 -74.2256 48.4507 50.7773 47.5329 60.5087 -24.036 54.0883 -25.6188 8.22907 TIMING: 45913500 CPU: 29226.7, 0.00839348/step Wall: 29226.7, 0.00839348/step, 9.52777 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45913500 1849.9320 10399.6886 6881.3869 94.1168 -67809.2337 -546.0700 0.0000 0.0000 21777.3666 -27352.8128 307.7945 -49130.1794 -27195.7078 310.5974 13.9415 50.1879 310303.6328 -1.6520 -1.8293 LDB: ============= START OF LOAD BALANCING ============== 29228.7 LDB: ============== END OF LOAD BALANCING =============== 29228.7 LDB: =============== DONE WITH MIGRATION ================ 29228.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29229 LDB: Largest compute 3196 load 0.041412 is 13.8% of average load 0.300267 LDB: Average compute 0.010250 is 3.4% of average load 0.300267 LDB: TIME 29229 LOAD: AVG 0.300267 MAX 0.32226 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29229 LOAD: AVG 0.300267 MAX 0.32226 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29229 LOAD: AVG 0.300267 MAX 0.316766 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29229 LDB: =============== DONE WITH MIGRATION ================ 29229.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45914000 98.7881 -168.677 -77.6116 -168.677 45.8766 246.346 -77.6116 246.346 120.643 GPRESSURE: 45914000 172.3 -301.599 -62.8076 -57.2163 61.8166 184.713 -178.704 143.599 73.2264 PRESSAVG: 45914000 15.5829 4.10212 29.3692 4.10212 -20.4336 -47.3317 29.3692 -47.3317 21.4692 GPRESSAVG: 45914000 16.8913 5.83819 29.8459 4.61883 -21.6291 -45.9025 30.1187 -47.7023 20.1328 TIMING: 45914000 CPU: 29230.9, 0.0084309/step Wall: 29230.9, 0.0084309/step, 9.56907 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45914000 1920.8622 10368.1630 6874.3986 70.6820 -67798.8620 -559.5214 0.0000 0.0000 21893.1716 -27231.1059 309.4313 -49124.2775 -27070.7847 309.7748 88.4358 102.4475 311373.5288 5.5395 5.1317 PRESSURE: 45914500 251.927 -156.343 -229.746 -156.343 188.125 -40.3551 -229.746 -40.3551 18.512 GPRESSURE: 45914500 231.391 -58.0421 -320.485 -278.952 391.5 -142.009 -111.972 114.586 -68.0427 PRESSAVG: 45914500 10.4398 17.7405 -32.9457 17.7405 53.0178 -48.9074 -32.9457 -48.9074 9.43253 GPRESSAVG: 45914500 9.74597 17.5483 -33.5489 19.8006 53.0679 -48.311 -32.9931 -48.22 11.3382 TIMING: 45914500 CPU: 29235.2, 0.00846341/step Wall: 29235.2, 0.00846341/step, 9.60479 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45914500 1823.4310 10529.7662 6878.1831 88.8106 -67846.5601 -588.6400 0.0000 0.0000 21968.9742 -27146.0350 310.5026 -49115.0093 -26973.1988 310.5342 152.8549 184.9495 310345.9596 24.2967 24.7174 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 213.363 -166.323 221.374 -166.323 166.271 -147.767 221.374 -147.767 -100.945 GPRESSURE: 45915000 424.867 -122.509 335.091 -139.987 -24.9905 -22.4818 -41.8993 -239.031 -3.66699 PRESSAVG: 45915000 37.7411 -18.9888 -12.6663 -18.9888 -88.0602 18.3293 -12.6663 18.3293 -7.6387 GPRESSAVG: 45915000 38.5543 -20.879 -13.9087 -18.6058 -85.2611 18.1504 -10.3367 17.5061 -8.12784 TIMING: 45915000 CPU: 29239.4, 0.00844413/step Wall: 29239.4, 0.00844412/step, 9.58174 hours remaining, 3875.109375 MB of memory 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 1909.7965 10324.0109 6856.5376 85.8820 -68050.7841 -417.7172 0.0000 0.0000 22049.0213 -27243.2530 311.6340 -49292.2743 -27079.6007 311.3748 92.8964 132.0699 310356.5259 -19.3193 -18.2782 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45915000 LDB: ============= START OF LOAD BALANCING ============== 29242.2 LDB: ============== END OF LOAD BALANCING =============== 29242.2 LDB: =============== DONE WITH MIGRATION ================ 29242.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29242.6 LDB: Largest compute 3196 load 0.041071 is 13.6% of average load 0.301704 LDB: Average compute 0.010295 is 3.4% of average load 0.301704 LDB: TIME 29242.6 LOAD: AVG 0.301704 MAX 0.323202 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29242.6 LOAD: AVG 0.301704 MAX 0.323202 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29242.6 LOAD: AVG 0.301704 MAX 0.318218 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29242.6 LDB: =============== DONE WITH MIGRATION ================ 29242.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45915500 -182.767 151.678 126.792 151.678 279.856 -80.1034 126.792 -80.1034 -161.57 GPRESSURE: 45915500 -122.753 289.216 106.168 -201.609 126.103 -67.4654 304.429 -196.822 -26.1497 PRESSAVG: 45915500 61.2249 -17.0502 31.9547 -17.0502 -51.6812 -30.1245 31.9547 -30.1245 -3.56202 GPRESSAVG: 45915500 60.2607 -16.9254 31.7181 -18.9705 -50.9717 -32.0022 31.6309 -29.7193 -3.72107 TIMING: 45915500 CPU: 29243.6, 0.00849922/step Wall: 29243.6, 0.00849922/step, 9.64308 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45915500 1938.2671 10415.3874 6820.3935 80.4079 -67738.2239 -627.9661 0.0000 0.0000 21802.5703 -27309.1638 308.1507 -49111.7341 -27141.0691 310.5761 -21.4938 -7.5998 310275.7366 1.9939 1.8560 PRESSURE: 45916000 -268.316 300.642 -332.76 300.642 23.0564 120.211 -332.76 120.211 157.988 GPRESSURE: 45916000 -47.5318 258.525 -323.41 262.299 -239.924 360.025 -439.963 74.0265 271.869 PRESSAVG: 45916000 -35.8585 -14.2347 67.1032 -14.2347 -7.18855 -76.2497 67.1032 -76.2497 -31.5517 GPRESSAVG: 45916000 -38.6572 -13.3876 65.8659 -14.0341 -7.28019 -76.5876 68.3004 -76.0914 -31.4969 TIMING: 45916000 CPU: 29247.9, 0.00842166/step Wall: 29247.9, 0.00842166/step, 9.55391 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45916000 1859.6096 10332.6325 6836.3082 80.2519 -67710.3183 -527.5074 0.0000 0.0000 21833.8396 -27295.1839 308.5927 -49129.0234 -27118.7388 309.7054 -29.0905 -5.1958 311889.2430 -24.8663 -25.8114 PRESSURE: 45916500 -119.837 -784.063 334.16 -784.063 -3.59604 -21.4888 334.16 -21.4888 -451.739 GPRESSURE: 45916500 -158.084 -649.978 85.8419 -355.043 165.133 -53.6348 269.435 -47.5875 -578.324 PRESSAVG: 45916500 65.4332 45.8845 32.86 45.8845 -7.9654 -29.6634 32.86 -29.6634 7.9909 GPRESSAVG: 45916500 66.6493 44.0829 32.9765 46.5643 -8.33011 -28.9684 29.9472 -30.3907 8.54116 TIMING: 45916500 CPU: 29252.1, 0.00844174/step Wall: 29252.1, 0.00844174/step, 9.57551 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45916500 1874.0324 10392.4495 6874.7358 82.8492 -67973.4959 -581.3044 0.0000 0.0000 21934.4791 -27396.2544 310.0151 -49330.7335 -27220.2539 310.0561 -191.7239 -190.4250 311548.4611 21.8196 22.2868 LDB: ============= START OF LOAD BALANCING ============== 29255.7 LDB: ============== END OF LOAD BALANCING =============== 29255.7 LDB: =============== DONE WITH MIGRATION ================ 29255.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29256.1 LDB: Largest compute 3195 load 0.040466 is 13.5% of average load 0.299997 LDB: Average compute 0.010262 is 3.4% of average load 0.299997 LDB: TIME 29256.1 LOAD: AVG 0.299997 MAX 0.32893 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29256.1 LOAD: AVG 0.299997 MAX 0.32893 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29256.1 LOAD: AVG 0.299997 MAX 0.316427 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29256.1 LDB: =============== DONE WITH MIGRATION ================ 29256.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45917000 -31.2553 362.6 310.191 362.6 28.2899 -179.573 310.191 -179.573 -21.7568 GPRESSURE: 45917000 -74.2191 546.236 299.886 311.533 50.3539 -0.627638 332.087 -222.205 24.4654 PRESSAVG: 45917000 78.4128 11.5772 8.14497 11.5772 -58.9885 -89.8047 8.14497 -89.8047 15.3495 GPRESSAVG: 45917000 77.9473 8.75139 10.6392 11.5349 -60.445 -88.9381 8.58314 -89.0725 13.6321 TIMING: 45917000 CPU: 29256.3, 0.00852426/step Wall: 29256.3, 0.00852426/step, 9.66793 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45917000 1880.2086 10145.4299 6892.3083 85.4667 -68158.9036 -460.5627 0.0000 0.0000 22037.2330 -27578.8198 311.4674 -49616.0528 -27393.6809 308.9909 -8.2407 0.2000 309741.4031 11.5912 10.3781 PRESSURE: 45917500 250.251 -180.031 -164.952 -180.031 661.805 42.3716 -164.952 42.3716 124.132 GPRESSURE: 45917500 251.119 -223.861 -51.7501 -208.119 661.061 -28.322 -243.242 35.155 185.334 PRESSAVG: 45917500 10.7072 8.74642 -53.3644 8.74642 -16.8625 2.86948 -53.3644 2.86948 8.36945 GPRESSAVG: 45917500 10.0933 9.66888 -53.9418 8.05057 -15.0947 0.95358 -53.4021 3.04285 10.1544 TIMING: 45917500 CPU: 29260.6, 0.0084436/step Wall: 29260.6, 0.00844359/step, 9.57527 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45917500 1835.4186 10236.6502 6860.4835 70.7154 -67904.9528 -507.7753 0.0000 0.0000 22011.0307 -27398.4298 311.0970 -49409.4605 -27235.0427 309.7968 345.3959 365.8381 311578.1811 0.7381 1.7176 PRESSURE: 45918000 -723.971 525.15 -5.59515 525.15 -98.0536 -623.207 -5.59515 -623.207 -576.709 GPRESSURE: 45918000 -829.659 476.586 52.8609 242.461 66.8678 -416.789 -44.66 -518.695 -561.274 PRESSAVG: 45918000 20.702 -45.7475 -16.9284 -45.7475 -13.1443 -40.7333 -16.9284 -40.7333 -0.0377839 GPRESSAVG: 45918000 22.7561 -44.079 -16.9713 -45.0963 -14.3446 -38.8679 -15.5471 -40.7961 -2.4154 TIMING: 45918000 CPU: 29264.8, 0.00837819/step Wall: 29264.8, 0.00837819/step, 9.49994 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45918000 1898.7420 10303.4117 6869.6960 80.3653 -67912.7069 -601.0354 0.0000 0.0000 22059.6548 -27301.8726 311.7843 -49361.5275 -27130.0592 310.0945 -466.2447 -441.3552 311748.7582 2.5067 1.9987 LDB: ============= START OF LOAD BALANCING ============== 29269.3 LDB: ============== END OF LOAD BALANCING =============== 29269.3 LDB: =============== DONE WITH MIGRATION ================ 29269.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29269.6 LDB: Largest compute 89 load 0.042846 is 14.3% of average load 0.299895 LDB: Average compute 0.010233 is 3.4% of average load 0.299895 LDB: TIME 29269.6 LOAD: AVG 0.299895 MAX 0.324362 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29269.6 LOAD: AVG 0.299895 MAX 0.324362 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29269.6 LOAD: AVG 0.299895 MAX 0.316324 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29269.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29269.6 PRESSURE: 45918500 295.776 -316.784 -86.5522 -316.784 -504.966 -14.4306 -86.5522 -14.4306 -130.789 GPRESSURE: 45918500 245.882 -283.461 -41.8206 -353.302 -414.479 -23.7552 210.812 -147.307 -74.9382 PRESSAVG: 45918500 -9.87063 -50.8965 -27.6261 -50.8965 -8.09047 -51.6287 -27.6261 -51.6287 -15.1295 GPRESSAVG: 45918500 -9.32521 -51.6774 -26.5822 -47.4064 -6.70359 -51.4571 -28.0884 -51.6432 -15.4588 TIMING: 45918500 CPU: 29269, 0.00847043/step Wall: 29269, 0.00847043/step, 9.60335 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45918500 1870.5515 10257.5507 6857.1764 78.2620 -67677.3258 -635.3443 0.0000 0.0000 21911.7393 -27337.3901 309.6937 -49249.1294 -27156.9694 309.7089 -113.3266 -81.1782 312143.8551 -11.0302 -10.4959 PRESSURE: 45919000 -528.149 -199.808 -61.3598 -199.808 -715.738 23.7254 -61.3598 23.7254 -311.584 GPRESSURE: 45919000 -436.2 -147.538 6.48396 -393.083 -584.992 -52.7691 -214.7 -106.157 -484.726 PRESSAVG: 45919000 23.9386 -78.6059 31.1958 -78.6059 -13.0853 -48.2945 31.1958 -48.2945 -10.787 GPRESSAVG: 45919000 24.3422 -78.1441 30.547 -83.1869 -11.4109 -49.2956 30.2838 -47.9152 -11.6219 TIMING: 45919000 CPU: 29273.2, 0.00839215/step Wall: 29273.2, 0.00839215/step, 9.51343 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45919000 1856.2149 10442.6741 6871.9104 79.3149 -67908.9049 -527.0825 0.0000 0.0000 21764.6129 -27421.2602 307.6142 -49185.8731 -27254.0042 309.5193 -518.4906 -501.9728 313112.9218 0.0221 0.4365 PRESSURE: 45919500 229.689 -139.908 -133.87 -139.908 -233.789 407.894 -133.87 407.894 -47.1114 GPRESSURE: 45919500 163.395 -17.7213 -134.821 -282.733 -156.771 124.469 -57.3733 318.205 -45.2951 PRESSAVG: 45919500 15.4686 -30.3625 22.8208 -30.3625 19.0144 -0.230792 22.8208 -0.230792 -19.6861 GPRESSAVG: 45919500 14.301 -30.6142 24.0481 -29.0088 18.6755 -0.78833 22.4941 -1.97898 -19.4626 TIMING: 45919500 CPU: 29277.4, 0.00834769/step Wall: 29277.4, 0.00834769/step, 9.46187 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45919500 1852.5186 10335.6360 6855.9614 95.0576 -67939.3214 -685.1240 0.0000 0.0000 22110.4045 -27374.8674 312.5016 -49485.2719 -27197.8341 309.8155 -17.0704 -12.8905 310921.3350 4.9323 4.5046 LDB: ============= START OF LOAD BALANCING ============== 29282.7 LDB: ============== END OF LOAD BALANCING =============== 29282.7 LDB: =============== DONE WITH MIGRATION ================ 29282.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29283.1 LDB: Largest compute 2970 load 0.044132 is 14.7% of average load 0.300313 LDB: Average compute 0.010233 is 3.4% of average load 0.300313 LDB: TIME 29283.1 LOAD: AVG 0.300313 MAX 0.322797 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29283.1 LOAD: AVG 0.300313 MAX 0.322797 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29283.1 LOAD: AVG 0.300313 MAX 0.316319 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29283.1 LDB: =============== DONE WITH MIGRATION ================ 29283.1 Info: useSync: 1 useProxySync: 0 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 -222.924 -100.009 -202.676 -100.009 197.885 -178.537 -202.676 -178.537 -538.007 GPRESSURE: 45920000 -274.899 -22.6929 -137.595 -87.4327 229.837 -106.017 -54.9751 -292.842 -440.812 PRESSAVG: 45920000 -18.3111 -45.2389 -0.360076 -45.2389 25.8287 -7.40029 -0.360076 -7.40029 -18.795 GPRESSAVG: 45920000 -17.4545 -45.4833 -1.46303 -46.4356 25.7891 -6.94711 2.46045 -4.81441 -19.7903 TIMING: 45920000 CPU: 29281.6, 0.00851049/step Wall: 29281.6, 0.00851049/step, 9.64522 hours remaining, 3875.109375 MB of memory 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 1901.9468 10352.2899 6866.3338 82.9077 -67838.2471 -611.0793 0.0000 0.0000 22159.9265 -27085.9217 313.2015 -49245.8482 -26911.3276 311.0575 -187.6824 -161.9579 312251.7688 -3.7591 -3.8185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45920000 PRESSURE: 45920500 -386.449 -236.108 -176.586 -236.108 -156.867 -392.56 -176.586 -392.56 -508.731 GPRESSURE: 45920500 -457.849 -364.165 -216.908 -187.736 -110.236 -268.45 -373.679 -478.282 -407.133 PRESSAVG: 45920500 -47.9811 -5.06057 63.802 -5.06057 98.6505 28.5018 63.802 28.5018 11.9649 GPRESSAVG: 45920500 -47.9272 -5.00447 63.431 -5.80288 97.7368 28.5569 63.8103 27.3885 12.9806 TIMING: 45920500 CPU: 29286, 0.00867767/step Wall: 29286, 0.00867767/step, 9.83349 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45920500 1932.4683 10307.7135 6927.2905 81.4264 -67890.1233 -588.8204 0.0000 0.0000 21820.8861 -27409.1589 308.4096 -49230.0450 -27241.7194 309.7138 -350.6822 -325.0725 311248.2339 20.8781 20.9301 PRESSURE: 45921000 276.128 -249.601 303.485 -249.601 -20.0586 305.093 303.485 305.093 856.828 GPRESSURE: 45921000 443.908 -207.916 164.123 -226.393 44.6069 226.801 342.067 154.963 692.169 PRESSAVG: 45921000 28.8407 -48.9063 25.1213 -48.9063 -18.1988 -50.5691 25.1213 -50.5691 1.6524 GPRESSAVG: 45921000 29.8003 -48.4324 22.798 -48.4465 -18.177 -49.9434 25.1785 -51.7902 0.856939 TIMING: 45921000 CPU: 29290.2, 0.00847131/step Wall: 29290.2, 0.00847131/step, 9.59846 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45921000 1876.2642 10315.5137 6859.9164 80.3707 -67970.7370 -473.1537 0.0000 0.0000 21951.5994 -27360.2264 310.2571 -49311.8257 -27188.5351 309.8874 370.9656 393.5611 309628.0234 4.0981 4.1601 PRESSURE: 45921500 172.983 17.9007 176.453 17.9007 136.632 -326.776 176.453 -326.776 -9.40619 GPRESSURE: 45921500 85.7782 71.7798 157.674 34.1606 107.749 -335.148 216.139 -341.991 133.161 PRESSAVG: 45921500 34.2606 -0.0507886 22.6369 -0.0507886 -40.9817 -12.179 22.6369 -12.179 -19.2236 GPRESSAVG: 45921500 31.1612 -3.63225 24.1595 1.05125 -41.8613 -15.6814 24.067 -10.6478 -18.6656 TIMING: 45921500 CPU: 29294.4, 0.00846326/step Wall: 29294.4, 0.00846326/step, 9.58817 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45921500 1880.6093 10245.3493 6869.2545 85.8360 -67784.6763 -636.6500 0.0000 0.0000 21965.8238 -27374.4535 310.4581 -49340.2772 -27202.9250 309.5854 100.0696 108.8960 311563.9204 -8.6482 -9.7886 LDB: ============= START OF LOAD BALANCING ============== 29296.4 LDB: ============== END OF LOAD BALANCING =============== 29296.4 LDB: =============== DONE WITH MIGRATION ================ 29296.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29296.7 LDB: Largest compute 87 load 0.042664 is 14.2% of average load 0.300406 LDB: Average compute 0.010226 is 3.4% of average load 0.300406 LDB: TIME 29296.7 LOAD: AVG 0.300406 MAX 0.325749 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29296.7 LOAD: AVG 0.300406 MAX 0.325749 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29296.7 LOAD: AVG 0.300406 MAX 0.316755 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29296.7 LDB: =============== DONE WITH MIGRATION ================ 29296.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45922000 -96.2581 451.577 141.317 451.577 -509.674 -257.213 141.317 -257.213 -496.298 GPRESSURE: 45922000 -95.7745 433.781 45.8758 546.638 -433.175 -376.989 288.662 -70.8856 -430.073 PRESSAVG: 45922000 -8.5519 -16.5591 3.35132 -16.5591 -30.7851 -23.4896 3.35132 -23.4896 25.3798 GPRESSAVG: 45922000 -8.55324 -15.0493 3.62219 -15.302 -29.728 -21.8792 3.51787 -27.7877 24.8772 TIMING: 45922000 CPU: 29298.7, 0.00848332/step Wall: 29298.7, 0.00848332/step, 9.60972 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45922000 1888.2846 10269.9059 6825.6861 99.6421 -67688.5066 -701.6573 0.0000 0.0000 22105.6336 -27201.0116 312.4341 -49306.6452 -27030.2129 310.4853 -367.4101 -319.6741 310910.3587 -4.6524 -4.4680 PRESSURE: 45922500 45.0562 55.0229 -72.6014 55.0229 -244.858 -63.72 -72.6014 -63.72 431.612 GPRESSURE: 45922500 50.5451 -36.0573 -40.9031 87.4203 -160.316 -46.6013 -45.4 -6.21153 298.867 PRESSAVG: 45922500 -10.4168 -58.4387 -33.2959 -58.4387 38.5799 10.4473 -33.2959 10.4473 -11.8821 GPRESSAVG: 45922500 -11.7658 -57.7879 -31.3607 -58.4518 37.9269 9.34666 -34.083 10.9046 -11.7774 TIMING: 45922500 CPU: 29302.9, 0.00849437/step Wall: 29302.9, 0.00849437/step, 9.62106 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45922500 1892.6131 10375.4065 6837.1896 75.4187 -67654.8873 -615.4077 0.0000 0.0000 22041.1981 -27048.4690 311.5234 -49089.6671 -26882.8920 310.6375 77.2699 63.0320 312045.4276 5.4270 4.7946 PRESSURE: 45923000 -630.364 111.532 320.156 111.532 -433.503 -164.588 320.156 -164.588 -777.841 GPRESSURE: 45923000 -887.229 1.40305 163.577 200.069 -115.625 -94.0679 235.822 -351.374 -789.882 PRESSAVG: 45923000 -18.0281 -51.3528 4.3693 -51.3528 24.2469 11.6848 4.3693 11.6848 -18.7999 GPRESSAVG: 45923000 -17.9418 -51.5031 6.02099 -52.731 23.5123 12.0545 2.09795 10.9549 -18.9458 TIMING: 45923000 CPU: 29307.2, 0.00851989/step Wall: 29307.2, 0.00851989/step, 9.64878 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45923000 1863.1348 10299.8151 6879.4413 82.6343 -67375.6195 -946.5693 0.0000 0.0000 22025.5453 -27171.6181 311.3022 -49197.1634 -27001.5759 310.5141 -613.9028 -597.5787 311181.5183 -4.1937 -4.4584 LDB: ============= START OF LOAD BALANCING ============== 29310 LDB: ============== END OF LOAD BALANCING =============== 29310 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29310 LDB: ============= START OF LOAD BALANCING ============== 29310.3 LDB: Largest compute 3191 load 0.043702 is 14.6% of average load 0.299941 LDB: Average compute 0.010242 is 3.4% of average load 0.299941 LDB: TIME 29310.3 LOAD: AVG 0.299941 MAX 0.325699 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29310.3 LOAD: AVG 0.299941 MAX 0.325699 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29310.3 LOAD: AVG 0.299941 MAX 0.316189 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29310.4 LDB: =============== DONE WITH MIGRATION ================ 29310.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45923500 -410.21 25.3309 495.487 25.3309 -390.109 -17.7234 495.487 -17.7234 -384.782 GPRESSURE: 45923500 -356.362 -22.9352 352.619 26.3487 -304.988 -5.73283 532.168 -116.643 -394.845 PRESSAVG: 45923500 49.9059 -40.4246 20.3395 -40.4246 -7.35024 -47.6351 20.3395 -47.6351 -1.54596 GPRESSAVG: 45923500 51.9572 -41.8573 19.4553 -38.603 -8.3913 -46.3608 21.1974 -47.1598 -2.9885 TIMING: 45923500 CPU: 29311.4, 0.00852143/step Wall: 29311.4, 0.00852143/step, 9.64933 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45923500 1863.1514 10393.6362 6837.1714 80.3302 -67754.8084 -518.9105 0.0000 0.0000 22062.7973 -27036.6324 311.8287 -49099.4297 -26857.0319 310.8378 -395.0338 -352.0650 310992.1759 13.6699 13.5258 PRESSURE: 45924000 200.68 94.2414 470.617 94.2414 26.4992 5.55988 470.617 5.55988 88.5824 GPRESSURE: 45924000 379.138 91.9932 566.766 56.1802 95.7119 -5.83811 166.696 -38.6018 -54.3347 PRESSAVG: 45924000 -0.946118 -86.7524 20.9912 -86.7524 11.8221 -19.2594 20.9912 -19.2594 -24.2421 GPRESSAVG: 45924000 0.81752 -87.8287 21.9156 -86.4437 9.25192 -18.2405 21.8358 -19.5797 -25.0636 TIMING: 45924000 CPU: 29315.6, 0.00843705/step Wall: 29315.6, 0.00843705/step, 9.55262 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45924000 1899.4537 10401.5818 6877.0038 76.5967 -67914.0065 -455.2443 0.0000 0.0000 22095.6011 -27019.0137 312.2923 -49114.6148 -26848.4338 312.5858 105.2539 140.1718 309820.4314 -4.4554 -4.9981 PRESSURE: 45924500 141.359 17.3796 -207.138 17.3796 -79.3721 -355.96 -207.138 -355.96 441.042 GPRESSURE: 45924500 237.469 50.0133 -161.562 170.919 -255.228 -159.617 -311.941 -396.99 640.704 PRESSAVG: 45924500 -7.49811 -34.9166 25.8901 -34.9166 -3.66869 33.3513 25.8901 33.3513 2.31029 GPRESSAVG: 45924500 -9.17575 -36.5245 26.0368 -34.1872 -1.54193 34.3562 27.6137 33.4123 2.29835 TIMING: 45924500 CPU: 29319.9, 0.00849168/step Wall: 29319.9, 0.00849168/step, 9.61329 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45924500 1914.5362 10532.5236 6862.7716 78.5002 -67844.6666 -537.9207 0.0000 0.0000 21990.8851 -27003.3707 310.8123 -48994.2558 -26836.5539 311.6371 167.6760 207.6481 310908.0249 -2.9522 -2.8064 LDB: ============= START OF LOAD BALANCING ============== 29323.6 LDB: ============== END OF LOAD BALANCING =============== 29323.6 LDB: =============== DONE WITH MIGRATION ================ 29323.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29323.9 LDB: Largest compute 2961 load 0.042181 is 14.1% of average load 0.299778 LDB: Average compute 0.010229 is 3.4% of average load 0.299778 LDB: TIME 29323.9 LOAD: AVG 0.299778 MAX 0.330083 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29323.9 LOAD: AVG 0.299778 MAX 0.330083 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29323.9 LOAD: AVG 0.299778 MAX 0.315849 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29323.9 LDB: =============== DONE WITH MIGRATION ================ 29323.9 Info: useSync: 1 useProxySync: 0 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 -463.575 -91.8764 41.9763 -91.8764 -39.2003 119.429 41.9763 119.429 324.216 GPRESSURE: 45925000 -351.086 -46.792 34.8033 -152.214 56.7267 107.597 34.1431 42.6562 127.285 PRESSAVG: 45925000 -40.5365 -68.5841 -37.213 -68.5841 2.87905 35.7639 -37.213 35.7639 10.9989 GPRESSAVG: 45925000 -41.5146 -67.2724 -37.5016 -71.5595 2.28984 34.2196 -37.4317 35.4296 10.4611 TIMING: 45925000 CPU: 29324.1, 0.00847834/step Wall: 29324.1, 0.00847834/step, 9.59701 hours remaining, 3875.109375 MB of memory 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 1897.4847 10366.4617 6834.9224 91.8628 -67827.5797 -505.8010 0.0000 0.0000 21916.3028 -27226.3464 309.7582 -49142.6492 -27048.1617 310.9500 -59.5196 -55.6914 310637.9886 -8.8862 -9.5879 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45925000 PRESSURE: 45925500 -9.48247 62.3734 312.052 62.3734 68.7922 404.519 312.052 404.519 164.264 GPRESSURE: 45925500 28.0214 124.712 370.213 -62.8192 73.1894 502.175 120.391 302.046 180.776 PRESSAVG: 45925500 29.6751 -55.956 25.7826 -55.956 17.2752 -76.8766 25.7826 -76.8766 6.88669 GPRESSAVG: 45925500 30.139 -55.2672 26.0677 -55.7087 17.5555 -76.1776 24.6241 -76.3105 7.74193 TIMING: 45925500 CPU: 29328.4, 0.00846984/step Wall: 29328.4, 0.00846984/step, 9.58621 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45925500 1897.8588 10242.6795 6915.5393 87.8741 -67752.5071 -553.3843 0.0000 0.0000 21691.0247 -27470.9151 306.5742 -49161.9398 -27299.8848 308.8774 74.5245 93.9957 310863.8804 17.9457 18.4788 PRESSURE: 45926000 -295.368 -112.218 -181.355 -112.218 -323.318 -56.9953 -181.355 -56.9953 202.14 GPRESSURE: 45926000 -249.824 -8.11146 -276.182 -147.723 -153.796 -86.1286 35.2973 -47.5609 42.1871 PRESSAVG: 45926000 22.4705 -58.9546 -27.276 -58.9546 1.92932 28.2438 -27.276 28.2438 -5.01038 GPRESSAVG: 45926000 22.8978 -57.5197 -27.1727 -59.7426 3.45237 29.5159 -26.2867 27.8729 -6.84874 TIMING: 45926000 CPU: 29332.6, 0.00849796/step Wall: 29332.6, 0.00849796/step, 9.61685 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45926000 1831.0511 10299.9862 6886.5169 86.4809 -67528.3459 -747.0482 0.0000 0.0000 21873.1034 -27298.2556 309.1476 -49171.3590 -27117.9744 309.3587 -138.8486 -120.4777 311700.6860 6.4631 6.5005 LDB: ============= START OF LOAD BALANCING ============== 29337.1 LDB: ============== END OF LOAD BALANCING =============== 29337.1 LDB: =============== DONE WITH MIGRATION ================ 29337.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29337.5 LDB: Largest compute 2961 load 0.043147 is 14.3% of average load 0.301302 LDB: Average compute 0.010251 is 3.4% of average load 0.301302 LDB: TIME 29337.5 LOAD: AVG 0.301302 MAX 0.322938 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29337.5 LOAD: AVG 0.301302 MAX 0.322938 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29337.5 LOAD: AVG 0.301302 MAX 0.317818 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29337.5 LDB: =============== DONE WITH MIGRATION ================ 29337.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45926500 -188.742 -72.7495 100.082 -72.7495 143.004 77.6393 100.082 77.6393 -242.285 GPRESSURE: 45926500 -192.144 62.9356 56.8856 -314.358 246.456 -59.2557 48.7245 -24.3094 -319.944 PRESSAVG: 45926500 10.755 -83.6725 -44.9805 -83.6725 31.8251 -57.1952 -44.9805 -57.1952 -13.062 GPRESSAVG: 45926500 9.45452 -84.9203 -45.957 -83.9984 32.6774 -58.5173 -42.6528 -56.8481 -13.828 TIMING: 45926500 CPU: 29336.9, 0.00846536/step Wall: 29336.9, 0.00846536/step, 9.57879 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45926500 1890.4685 10394.0721 6927.3167 86.5906 -67542.6997 -735.6552 0.0000 0.0000 22005.3531 -26974.5539 311.0168 -48979.9069 -26807.0243 310.7682 -96.0076 -88.5438 311787.0819 9.8394 9.4347 PRESSURE: 45927000 105.877 -253.599 35.9491 -253.599 -511.029 360.526 35.9491 360.526 809.055 GPRESSURE: 45927000 16.9784 -207.427 36.9739 -190.068 -216.54 221.15 94.0018 408.957 662.318 PRESSAVG: 45927000 5.46701 -8.36558 -11.1284 -8.36558 -11.1908 -25.3112 -11.1284 -25.3112 20.4849 GPRESSAVG: 45927000 4.80028 -7.46212 -11.1374 -6.46877 -12.3606 -24.3993 -10.8703 -27.5159 20.7226 TIMING: 45927000 CPU: 29341, 0.00837058/step Wall: 29341, 0.00837058/step, 9.47038 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45927000 1870.2382 10375.3068 6834.5526 89.5331 -67877.9371 -605.5023 0.0000 0.0000 22022.1741 -27291.6347 311.2545 -49313.8088 -27111.4083 311.2317 134.6342 154.2519 310283.4715 4.9204 4.3874 PRESSURE: 45927500 -409.61 88.1132 16.2471 88.1132 331.585 -70.6614 16.2471 -70.6614 581.652 GPRESSURE: 45927500 -320.535 190.399 -119.772 117.053 351.043 -195.819 -98.3834 -189.177 496.415 PRESSAVG: 45927500 -16.417 -23.3927 2.50466 -23.3927 7.12359 -19.7002 2.50466 -19.7002 -21.3027 GPRESSAVG: 45927500 -17.1989 -23.008 3.44396 -23.7793 5.87134 -19.0256 0.83426 -21.0671 -19.965 TIMING: 45927500 CPU: 29345.2, 0.00840681/step Wall: 29345.2, 0.00840681/step, 9.51021 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45927500 1853.8695 10222.7809 6831.1674 86.8569 -67539.1162 -694.2617 0.0000 0.0000 21962.7013 -27276.0019 310.4140 -49238.7032 -27103.7190 310.9738 167.8758 175.6409 310787.4211 -10.1987 -10.4309 LDB: ============= START OF LOAD BALANCING ============== 29350.6 LDB: ============== END OF LOAD BALANCING =============== 29350.6 LDB: =============== DONE WITH MIGRATION ================ 29350.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29350.9 LDB: Largest compute 3192 load 0.043346 is 14.4% of average load 0.300603 LDB: Average compute 0.010213 is 3.4% of average load 0.300603 LDB: TIME 29350.9 LOAD: AVG 0.300603 MAX 0.326211 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29350.9 LOAD: AVG 0.300603 MAX 0.326211 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29350.9 LOAD: AVG 0.300603 MAX 0.317067 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29350.9 LDB: =============== DONE WITH MIGRATION ================ 29350.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45928000 221.784 -52.533 -236.569 -52.533 -139.644 31.4061 -236.569 31.4061 251.186 GPRESSURE: 45928000 154.426 -261.642 -292.198 -167.588 -157.434 -126.45 -326.494 55.8738 347.163 PRESSAVG: 45928000 22.2782 -55.4263 41.6546 -55.4263 -18.1194 27.5772 41.6546 27.5772 26.9734 GPRESSAVG: 45928000 22.5581 -56.487 42.8406 -56.7429 -19.6311 27.801 44.1679 28.0493 26.2843 TIMING: 45928000 CPU: 29349.5, 0.00844266/step Wall: 29349.5, 0.00844266/step, 9.54959 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45928000 1897.1560 10246.1453 6872.1870 83.8180 -67673.2298 -599.1331 0.0000 0.0000 21769.5843 -27403.4725 307.6845 -49173.0568 -27238.6314 310.3468 111.1088 114.7184 312360.7943 10.3774 9.7371 PRESSURE: 45928500 -195.951 -505.03 50.2535 -505.03 39.2928 -695.987 50.2535 -695.987 -600.671 GPRESSURE: 45928500 -155.799 -267.976 99.4766 -365.692 -83.5496 -668.468 171.778 -426.936 -492.798 PRESSAVG: 45928500 -18.5925 11.0502 20.62 11.0502 -16.221 2.32761 20.62 2.32761 48.1405 GPRESSAVG: 45928500 -18.9668 11.3262 19.6967 9.08282 -15.8178 3.96769 21.8845 1.70406 48.5163 TIMING: 45928500 CPU: 29353.7, 0.00841295/step Wall: 29353.7, 0.00841295/step, 9.51481 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45928500 1879.1238 10427.0266 6845.7897 87.7093 -68176.2327 -406.5295 0.0000 0.0000 21890.3968 -27452.7160 309.3920 -49343.1128 -27279.2999 309.5167 -252.4433 -244.0489 310913.2876 4.4423 4.5773 PRESSURE: 45929000 -331.608 113.582 55.0426 113.582 -526.922 -37.8229 55.0426 -37.8229 20.2523 GPRESSURE: 45929000 -406.783 -0.607496 56.5406 81.706 -445.866 -31.3335 -39.1798 -12.863 58.9343 PRESSAVG: 45929000 70.0563 -44.9545 65.4227 -44.9545 -45.822 7.41249 65.4227 7.41249 3.4786 GPRESSAVG: 45929000 69.2609 -44.7384 65.3907 -43.9789 -45.4398 8.63354 63.6785 6.7058 4.35412 TIMING: 45929000 CPU: 29357.9, 0.00840498/step Wall: 29357.9, 0.00840498/step, 9.50463 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45929000 1861.2290 10448.8313 6815.9608 81.9902 -67870.4871 -585.0538 0.0000 0.0000 21958.1493 -27289.3802 310.3496 -49247.5295 -27121.6389 311.0731 -279.4258 -264.5716 310661.0460 9.2376 9.3917 PRESSURE: 45929500 -332.326 195.204 37.8382 195.204 -491.667 -190.72 37.8382 -190.72 -867.861 GPRESSURE: 45929500 -482.434 116.386 53.7042 135.781 -433.044 -204.365 370.824 -102.671 -705.812 PRESSAVG: 45929500 -28.5671 24.465 2.0972 24.465 45.7466 -34.7521 2.0972 -34.7521 14.1514 GPRESSAVG: 45929500 -29.6593 24.1207 1.9014 25.2067 44.5645 -35.063 1.63724 -33.9222 14.5906 TIMING: 45929500 CPU: 29362.1, 0.0084161/step Wall: 29362.1, 0.0084161/step, 9.51604 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45929500 1874.9215 10417.0301 6849.4981 87.0746 -67796.7866 -632.2416 0.0000 0.0000 22032.2583 -27168.2456 311.3971 -49200.5039 -26995.2526 310.5514 -563.9515 -540.4300 310718.3525 10.4436 9.8320 LDB: ============= START OF LOAD BALANCING ============== 29364 LDB: ============== END OF LOAD BALANCING =============== 29364 LDB: =============== DONE WITH MIGRATION ================ 29364 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29364.4 LDB: Largest compute 87 load 0.043288 is 14.5% of average load 0.299396 LDB: Average compute 0.010246 is 3.4% of average load 0.299396 LDB: TIME 29364.4 LOAD: AVG 0.299396 MAX 0.323809 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29364.4 LOAD: AVG 0.299396 MAX 0.323809 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29364.4 LOAD: AVG 0.299396 MAX 0.315506 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29364.4 LDB: =============== DONE WITH MIGRATION ================ 29364.4 Info: useSync: 1 useProxySync: 0 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 395.133 114.352 -448.778 114.352 7.61109 -342.364 -448.778 -342.364 635.582 GPRESSURE: 45930000 410.297 234.039 -443.489 35.5034 178.971 -302.448 -536.016 -352.494 525.185 PRESSAVG: 45930000 72.3631 -57.3397 -21.2374 -57.3397 -5.20934 1.03949 -21.2374 1.03949 3.67625 GPRESSAVG: 45930000 73.0384 -57.3617 -21.6226 -57.4322 -4.89148 0.716761 -18.3221 0.509482 4.77566 TIMING: 45930000 CPU: 29366.3, 0.00843699/step Wall: 29366.3, 0.00843699/step, 9.53848 hours remaining, 3875.109375 MB of memory 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 1867.1334 10284.7704 6840.3164 74.6352 -67969.6430 -517.3994 0.0000 0.0000 22031.5735 -27388.6135 311.3874 -49420.1870 -27217.3977 310.8287 346.1087 371.4847 309707.2503 23.6100 24.3075 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45930000 PRESSURE: 45930500 -477.674 -61.808 364.56 -61.808 -281.787 -50.9918 364.56 -50.9918 -495.358 GPRESSURE: 45930500 -348.813 -73.5342 333.766 -118.873 -373.614 7.52622 399.762 34.9432 -486.032 PRESSAVG: 45930500 4.94655 -42.8745 36.7705 -42.8745 -10.5846 21.5312 36.7705 21.5312 10.878 GPRESSAVG: 45930500 5.28851 -42.5824 36.3347 -43.0973 -11.4634 20.4726 36.387 24.6737 11.5284 TIMING: 45930500 CPU: 29370.5, 0.00838866/step Wall: 29370.5, 0.00838866/step, 9.48268 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45930500 1841.4670 10328.6471 6956.4295 80.2526 -67546.1576 -736.7321 0.0000 0.0000 21929.8095 -27146.2840 309.9491 -49076.0935 -26969.3999 310.4548 -418.2726 -402.8196 311447.9894 1.7466 1.7845 PRESSURE: 45931000 -426.989 49.9577 -97.0643 49.9577 -380.577 49.443 -97.0643 49.443 -98.3167 GPRESSURE: 45931000 -345.099 42.4265 -53.4493 -22.7139 -308.747 46.0373 -17.6785 102.557 -194.799 PRESSAVG: 45931000 -30.3358 -29.0574 30.437 -29.0574 72.1285 -0.269958 30.437 -0.269958 -3.70002 GPRESSAVG: 45931000 -30.1497 -28.9594 28.5099 -30.2008 72.1643 0.144024 27.2923 -0.874583 -5.00174 TIMING: 45931000 CPU: 29374.7, 0.00838711/step Wall: 29374.7, 0.00838711/step, 9.47976 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45931000 1866.3627 10421.5389 6881.4336 75.9134 -67512.6338 -811.1548 0.0000 0.0000 21716.7070 -27361.8330 306.9372 -49078.5400 -27189.3971 310.4543 -301.9611 -282.8815 311482.5285 12.6976 12.3376 LDB: ============= START OF LOAD BALANCING ============== 29377.5 LDB: ============== END OF LOAD BALANCING =============== 29377.5 LDB: =============== DONE WITH MIGRATION ================ 29377.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29377.8 LDB: Largest compute 3191 load 0.041891 is 13.9% of average load 0.300826 LDB: Average compute 0.010227 is 3.4% of average load 0.300826 LDB: TIME 29377.8 LOAD: AVG 0.300826 MAX 0.32373 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29377.8 LOAD: AVG 0.300826 MAX 0.32373 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29377.8 LOAD: AVG 0.300826 MAX 0.316586 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29377.8 LDB: =============== DONE WITH MIGRATION ================ 29377.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45931500 -503.365 82.0861 -68.0243 82.0861 -346.849 200.557 -68.0243 200.557 -249.355 GPRESSURE: 45931500 -422.137 67.5463 -108.58 180.899 -290.551 110.861 58.2893 230.775 -352.492 PRESSAVG: 45931500 -10.4822 -17.5411 10.5196 -17.5411 7.07079 -2.13633 10.5196 -2.13633 -3.51504 GPRESSAVG: 45931500 -12.8318 -19.9717 11.094 -15.4592 6.83724 -2.82365 12.207 -4.16981 -3.36504 TIMING: 45931500 CPU: 29378.9, 0.00841585/step Wall: 29378.9, 0.00841585/step, 9.51108 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45931500 1871.4356 10473.5891 6876.6201 92.4878 -67425.0925 -914.9527 0.0000 0.0000 21952.5645 -27073.3479 310.2707 -49025.9125 -26905.2342 310.9010 -366.5230 -355.0603 311324.0563 -2.3088 -3.1199 PRESSURE: 45932000 179.189 -150.51 551.532 -150.51 528.438 228.053 551.532 228.053 342.909 GPRESSURE: 45932000 91.1851 -215.224 510.078 -102.764 454.92 238.288 377.203 583.327 461.157 PRESSAVG: 45932000 80.4591 2.49729 -26.7895 2.49729 -79.1878 70.5907 -26.7895 70.5907 -11.8101 GPRESSAVG: 45932000 80.5515 3.27561 -25.3076 1.72295 -79.0032 69.9044 -28.661 73.4042 -11.8388 TIMING: 45932000 CPU: 29383.1, 0.0084106/step Wall: 29383.1, 0.0084106/step, 9.50398 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45932000 1866.4358 10315.1830 6833.8488 86.0552 -67537.6296 -756.6601 0.0000 0.0000 21827.2899 -27365.4771 308.5001 -49192.7670 -27200.5839 311.4003 350.1788 335.7540 310344.1293 -3.5129 -3.4301 PRESSURE: 45932500 -71.1804 38.1827 -96.4013 38.1827 -169.97 220.323 -96.4013 220.323 381.991 GPRESSURE: 45932500 57.3789 -6.70592 -195.54 64.5674 -53.7272 93.7393 -42.7622 218.833 230.847 PRESSAVG: 45932500 -20.3524 34.2197 22.0815 34.2197 27.3781 -28.5923 22.0815 -28.5923 31.0025 GPRESSAVG: 45932500 -19.8464 33.4218 19.9984 33.5281 27.9289 -30.3741 22.2064 -29.6102 30.0767 TIMING: 45932500 CPU: 29387.3, 0.00846522/step Wall: 29387.3, 0.00846522/step, 9.56453 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45932500 1884.9772 10252.1960 6845.6710 81.6792 -68005.5884 -461.7718 0.0000 0.0000 21874.9518 -27527.8850 309.1737 -49402.8369 -27355.2931 309.6404 46.9470 78.1661 310319.2001 12.6761 12.7197 LDB: ============= START OF LOAD BALANCING ============== 29391 LDB: ============== END OF LOAD BALANCING =============== 29391 LDB: =============== DONE WITH MIGRATION ================ 29391 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29391.3 LDB: Largest compute 89 load 0.040317 is 13.5% of average load 0.299668 LDB: Average compute 0.010232 is 3.4% of average load 0.299668 LDB: TIME 29391.3 LOAD: AVG 0.299668 MAX 0.327044 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29391.4 LOAD: AVG 0.299668 MAX 0.327044 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29391.4 LOAD: AVG 0.299668 MAX 0.316138 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29391.4 LDB: =============== DONE WITH MIGRATION ================ 29391.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45933000 -334.432 86.5162 182.635 86.5162 215.422 -31.8288 182.635 -31.8288 -45.3658 GPRESSURE: 45933000 -352.437 110.679 320.316 -123.391 261.84 60.0671 -1.47703 13.4097 -32.7037 PRESSAVG: 45933000 33.5484 5.0197 -64.4359 5.0197 -26.1389 -27.5718 -64.4359 -27.5718 17.9691 GPRESSAVG: 45933000 35.5514 3.9427 -64.0663 6.29363 -27.0977 -25.7575 -64.8598 -28.4322 17.6358 TIMING: 45933000 CPU: 29391.6, 0.00850066/step Wall: 29391.6, 0.00850066/step, 9.60339 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45933000 1805.6649 10286.1244 6873.7417 82.3809 -68182.9566 -518.2059 0.0000 0.0000 21746.5509 -27906.6996 307.3590 -49653.2506 -27722.3645 308.0001 -54.7920 -41.1004 310120.1842 8.4595 8.6965 PRESSURE: 45933500 453.191 -106.79 -99.1157 -106.79 85.9799 12.3411 -99.1157 12.3411 65.2604 GPRESSURE: 45933500 452.386 24.762 -195.892 164.991 188.622 136.823 -64.7801 129.615 37.1867 PRESSAVG: 45933500 -1.31912 27.632 -14.4984 27.632 -50.5753 33.5127 -14.4984 33.5127 -10.8592 GPRESSAVG: 45933500 -1.31433 29.3539 -13.667 28.9738 -49.6422 33.3594 -12.912 33.584 -11.3051 TIMING: 45933500 CPU: 29395.8, 0.00842874/step Wall: 29395.8, 0.00842874/step, 9.52096 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45933500 1821.1841 10376.3143 6860.0047 83.9775 -67986.2155 -505.3585 0.0000 0.0000 21801.8291 -27548.2642 308.1402 -49350.0934 -27375.4676 307.8444 201.4770 226.0651 311224.0026 -20.9179 -20.7539 PRESSURE: 45934000 -694.964 381.955 71.682 381.955 -237.928 504.557 71.682 504.557 -137.943 GPRESSURE: 45934000 -573.734 397.525 86.3854 202.7 -90.7769 480.256 -1.57357 331.781 -319.147 PRESSAVG: 45934000 -27.9651 36.2855 -22.5844 36.2855 66.1163 29.8957 -22.5844 29.8957 -6.28702 GPRESSAVG: 45934000 -25.6829 35.8522 -21.4853 34.7384 68.1346 30.396 -22.5352 29.0536 -6.27642 TIMING: 45934000 CPU: 29400, 0.00846075/step Wall: 29400, 0.00846075/step, 9.55595 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45934000 1923.1301 10218.2762 6864.8077 77.2824 -67832.1732 -585.5483 0.0000 0.0000 21905.7460 -27428.4791 309.6090 -49334.2251 -27253.1223 309.6454 -356.9450 -327.8861 310845.7811 10.6214 12.0584 LDB: ============= START OF LOAD BALANCING ============== 29404.5 LDB: ============== END OF LOAD BALANCING =============== 29404.5 LDB: =============== DONE WITH MIGRATION ================ 29404.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29404.9 LDB: Largest compute 3237 load 0.043353 is 14.5% of average load 0.299984 LDB: Average compute 0.010260 is 3.4% of average load 0.299984 LDB: TIME 29404.9 LOAD: AVG 0.299984 MAX 0.324327 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29404.9 LOAD: AVG 0.299984 MAX 0.324327 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29404.9 LOAD: AVG 0.299984 MAX 0.316457 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29404.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29404.9 PRESSURE: 45934500 -89.2343 -453.793 162.579 -453.793 -373.854 7.94747 162.579 7.94747 -92.8557 GPRESSURE: 45934500 -15.4099 -482.144 302.5 -461.055 -356.519 2.16374 39.0021 -160.832 -182.903 PRESSAVG: 45934500 31.2074 80.319 -25.4814 80.319 -16.2454 69.4991 -25.4814 69.4991 -6.87965 GPRESSAVG: 45934500 31.0455 80.4772 -27.2871 80.777 -16.6764 70.3206 -25.79 69.5694 -5.6945 TIMING: 45934500 CPU: 29404.2, 0.00843396/step Wall: 29404.2, 0.00843396/step, 9.52451 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45934500 1883.1195 10187.4446 6835.3660 83.3196 -68068.8478 -444.4311 0.0000 0.0000 21968.5882 -27555.4409 310.4972 -49524.0291 -27374.7888 309.7988 -185.3145 -184.9439 310710.6460 2.6941 2.8915 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 194.968 86.8197 -319.158 86.8197 506.127 -58.0126 -319.158 -58.0126 368.121 GPRESSURE: 45935000 296.907 240.528 -343.66 165.15 467.807 68.221 -266.029 -23.6706 303.968 PRESSAVG: 45935000 3.5515 9.0568 -12.6935 9.0568 -8.12735 -11.0496 -12.6935 -11.0496 8.82268 GPRESSAVG: 45935000 3.19936 10.5956 -12.8358 6.83551 -7.05669 -10.0229 -10.6913 -10.6242 8.17044 TIMING: 45935000 CPU: 29408.5, 0.00846027/step Wall: 29408.5, 0.00846027/step, 9.55305 hours remaining, 3875.109375 MB of memory 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 1885.8345 10364.9969 6781.0337 82.7339 -67965.3851 -476.3374 0.0000 0.0000 22085.7189 -27241.4046 312.1527 -49327.1235 -27068.5700 309.2685 356.4054 356.2272 310841.1120 1.4156 1.4377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45935000 PRESSURE: 45935500 -134.245 217.29 159.847 217.29 433.702 -26.7659 159.847 -26.7659 -313.013 GPRESSURE: 45935500 174.292 356.221 305.683 44.8259 329.502 33.3499 91.7114 -31.9233 -389.128 PRESSAVG: 45935500 1.42458 40.5035 19.8374 40.5035 -3.81654 28.3966 19.8374 28.3966 0.53224 GPRESSAVG: 45935500 1.19562 40.7426 21.0043 38.9604 -4.59991 27.8623 19.7293 28.8665 -0.0343572 TIMING: 45935500 CPU: 29412.7, 0.00841866/step Wall: 29412.7, 0.00841866/step, 9.50491 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45935500 1920.4273 10327.3792 6837.6686 72.3581 -67741.7401 -620.3794 0.0000 0.0000 22038.7284 -27165.5580 311.4885 -49204.2864 -26976.9705 311.1636 -4.5186 38.2220 310438.7873 -0.6199 -1.1462 LDB: ============= START OF LOAD BALANCING ============== 29418.1 LDB: ============== END OF LOAD BALANCING =============== 29418.1 LDB: =============== DONE WITH MIGRATION ================ 29418.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29418.4 LDB: Largest compute 87 load 0.041681 is 13.9% of average load 0.300440 LDB: Average compute 0.010246 is 3.4% of average load 0.300440 LDB: TIME 29418.4 LOAD: AVG 0.30044 MAX 0.33191 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29418.4 LOAD: AVG 0.30044 MAX 0.33191 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29418.4 LOAD: AVG 0.30044 MAX 0.316549 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29418.4 LDB: =============== DONE WITH MIGRATION ================ 29418.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45936000 312.798 69.0001 106.9 69.0001 -198.676 452.391 106.9 452.391 315.315 GPRESSURE: 45936000 436.581 -34.309 37.4866 197.145 -291.577 346.859 -75.6708 431.649 432.662 PRESSAVG: 45936000 -14.3741 22.8226 -15.311 22.8226 -24.4144 57.9934 -15.311 57.9934 3.82356 GPRESSAVG: 45936000 -13.1318 22.5878 -17.6601 21.8907 -24.6215 57.7984 -14.2866 55.9081 2.97114 TIMING: 45936000 CPU: 29417, 0.00855305/step Wall: 29417, 0.00855305/step, 9.65544 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45936000 1829.9339 10377.9958 6880.8102 78.4820 -67874.8297 -591.3657 0.0000 0.0000 21993.8473 -27305.1262 310.8542 -49298.9735 -27134.7987 311.0129 143.1456 192.5552 311475.8808 -11.6550 -11.5940 PRESSURE: 45936500 152.918 28.1291 96.6788 28.1291 161.54 170.975 96.6788 170.975 62.94 GPRESSURE: 45936500 51.868 -139.657 183.133 79.5596 272.124 62.2662 109.172 33.3667 107.878 PRESSAVG: 45936500 -14.9333 28.8433 -38.0986 28.8433 31.911 6.84034 -38.0986 6.84034 -6.92837 GPRESSAVG: 45936500 -13.1724 28.9904 -35.6579 28.0716 32.5217 3.89255 -38.3222 10.2469 -7.25693 TIMING: 45936500 CPU: 29421.2, 0.0084448/step Wall: 29421.2, 0.0084448/step, 9.53207 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45936500 1915.3147 10452.7321 6823.9387 71.3045 -67753.3311 -759.5708 0.0000 0.0000 22078.9997 -27170.6123 312.0577 -49249.6120 -26998.0539 311.2685 125.7995 143.9567 311355.6710 3.3498 4.0308 PRESSURE: 45937000 -388.736 227.377 -116.404 227.377 55.1831 395.817 -116.404 395.817 -65.719 GPRESSURE: 45937000 -509.943 345.494 -276.457 139.641 134.349 220.82 150.926 323.277 34.8275 PRESSAVG: 45937000 -77.1249 43.0727 9.30557 43.0727 26.3153 -24.7902 9.30557 -24.7902 11.0463 GPRESSAVG: 45937000 -76.0816 42.5863 8.34657 44.9962 26.4903 -24.9019 7.74712 -27.3755 10.1891 TIMING: 45937000 CPU: 29425.4, 0.00849004/step Wall: 29425.4, 0.00849005/step, 9.58196 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45937000 1880.2339 10419.0948 6781.1021 72.7275 -68005.9727 -576.0244 0.0000 0.0000 21999.4918 -27429.3470 310.9340 -49428.8388 -27261.6958 311.5318 -133.0907 -113.5890 310989.4962 -13.2544 -13.1341 PRESSURE: 45937500 393.235 200.935 -264.922 200.935 -90.4957 10.0547 -264.922 10.0547 210.141 GPRESSURE: 45937500 369.597 82.5637 -227.015 80.8899 40.0973 56.6922 -213.698 132.375 120.695 PRESSAVG: 45937500 -47.1131 36.6283 -33.0643 36.6283 13.8873 -15.0014 -33.0643 -15.0014 17.4855 GPRESSAVG: 45937500 -44.8935 36.5777 -35.0455 38.426 14.7864 -15.6962 -30.7448 -15.6535 17.6288 TIMING: 45937500 CPU: 29429.6, 0.00844847/step Wall: 29429.6, 0.00844847/step, 9.53386 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45937500 1881.5090 10429.9880 6808.6070 86.4511 -67968.5839 -572.2987 0.0000 0.0000 22137.2020 -27197.1255 312.8803 -49334.3275 -27027.8516 310.4753 170.9602 176.7964 310542.5993 -5.2468 -4.1595 LDB: ============= START OF LOAD BALANCING ============== 29431.6 LDB: ============== END OF LOAD BALANCING =============== 29431.6 LDB: =============== DONE WITH MIGRATION ================ 29431.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29432 LDB: Largest compute 3238 load 0.043854 is 14.7% of average load 0.299224 LDB: Average compute 0.010220 is 3.4% of average load 0.299224 LDB: TIME 29432 LOAD: AVG 0.299224 MAX 0.321947 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29432 LOAD: AVG 0.299224 MAX 0.321947 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29432 LOAD: AVG 0.299224 MAX 0.315579 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29432 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29432 PRESSURE: 45938000 -528.656 -322.759 -469.498 -322.759 -286.518 15.8474 -469.498 15.8474 138.034 GPRESSURE: 45938000 -444.713 -338.735 -497.329 -321.06 -245.833 207.799 -448.05 -97.8406 120.088 PRESSAVG: 45938000 9.58562 19.2058 -39.4177 19.2058 23.8692 -73.3663 -39.4177 -73.3663 -18.5458 GPRESSAVG: 45938000 11.3686 19.2857 -42.8557 21.0723 22.2383 -72.1809 -39.8197 -72.4449 -17.6373 TIMING: 45938000 CPU: 29433.9, 0.0084766/step Wall: 29433.9, 0.00847661/step, 9.56444 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45938000 1908.2848 10531.6176 6754.2474 87.3202 -67874.4667 -505.4672 0.0000 0.0000 21966.8725 -27131.5914 310.4729 -49098.4639 -26965.7230 310.5138 -225.7134 -190.1524 311588.7080 4.9697 5.3232 PRESSURE: 45938500 -317.426 564.965 -134.754 564.965 88.9576 -275.548 -134.754 -275.548 136.335 GPRESSURE: 45938500 -213.161 448.427 -263.239 441.589 49.1167 -260.854 -123.877 -247.154 210.83 PRESSAVG: 45938500 -88.0158 44.8942 6.996 44.8942 14.1126 -8.03801 6.996 -8.03801 -12.6094 GPRESSAVG: 45938500 -88.6883 47.082 7.2236 44.9059 13.2003 -7.74608 7.17112 -8.91086 -12.7616 TIMING: 45938500 CPU: 29438.1, 0.0084088/step Wall: 29438.1, 0.0084088/step, 9.48676 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45938500 1845.1603 10370.7682 6840.6125 96.5111 -67698.1010 -609.3898 0.0000 0.0000 21898.9818 -27255.4570 309.5134 -49154.4387 -27082.1335 310.7301 -30.7112 15.5953 311666.6281 -28.8375 -29.4165 PRESSURE: 45939000 707.729 321.394 -163.687 321.394 48.6887 285.003 -163.687 285.003 -255.62 GPRESSURE: 45939000 703.296 420.485 -170.463 111.464 62.2599 209.026 -153.28 446.541 -230.334 PRESSAVG: 45939000 -57.1688 34.6535 -33.3512 34.6535 -28.5663 -0.805846 -33.3512 -0.805846 -31.4661 GPRESSAVG: 45939000 -57.9447 32.8866 -33.0213 34.1265 -29.8948 -0.38705 -33.0373 0.692224 -30.4476 TIMING: 45939000 CPU: 29442.3, 0.00850891/step Wall: 29442.3, 0.00850891/step, 9.59853 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45939000 1899.1032 10439.1576 6832.6743 79.0807 -67726.2420 -675.3980 0.0000 0.0000 22100.2043 -27051.4199 312.3574 -49151.6243 -26890.2706 310.6873 166.9328 178.4070 309662.1027 -39.0670 -39.4290 LDB: ============= START OF LOAD BALANCING ============== 29445.2 LDB: ============== END OF LOAD BALANCING =============== 29445.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29445.2 LDB: ============= START OF LOAD BALANCING ============== 29445.5 LDB: Largest compute 3196 load 0.042928 is 14.2% of average load 0.301712 LDB: Average compute 0.010266 is 3.4% of average load 0.301712 LDB: TIME 29445.5 LOAD: AVG 0.301712 MAX 0.329814 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29445.5 LOAD: AVG 0.301712 MAX 0.329814 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29445.5 LOAD: AVG 0.301712 MAX 0.318225 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29445.5 LDB: =============== DONE WITH MIGRATION ================ 29445.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45939500 241.101 393.142 9.08882 393.142 789.788 217.792 9.08882 217.792 16.8887 GPRESSURE: 45939500 361.638 473.888 90.502 251.104 633.983 261.801 64.1113 68.3258 159.984 PRESSAVG: 45939500 6.64779 14.7819 -84.0015 14.7819 20.979 44.72 -84.0015 44.72 21.6583 GPRESSAVG: 45939500 9.29493 13.635 -83.5264 13.7927 19.5642 45.5822 -84.479 42.1301 21.2556 TIMING: 45939500 CPU: 29446.7, 0.00861513/step Wall: 29446.7, 0.00861513/step, 9.71715 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45939500 1853.2804 10316.4630 6840.2977 94.3872 -67781.7402 -697.9662 0.0000 0.0000 22000.1877 -27375.0903 310.9438 -49375.2780 -27188.9870 311.5573 349.2595 385.2015 311301.1051 16.4284 16.7049 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 741.181 -102.832 70.7866 -102.832 -37.3081 141.436 70.7866 141.436 56.9421 GPRESSURE: 45940000 767.827 -76.371 -99.6061 10.2026 -41.3787 71.0884 76.1814 -101.478 84.3271 PRESSAVG: 45940000 -2.05944 -14.5508 -0.206128 -14.5508 -57.7451 -48.41 -0.206128 -48.41 -2.00393 GPRESSAVG: 45940000 -2.62194 -13.46 0.0796597 -13.7951 -55.3589 -50.6214 0.220328 -48.6246 -3.06022 TIMING: 45940000 CPU: 29450.9, 0.00850504/step Wall: 29450.9, 0.00850504/step, 9.59179 hours remaining, 3875.109375 MB of memory 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 1869.5695 10285.1144 6823.6053 69.4841 -67883.6453 -450.7730 0.0000 0.0000 21940.1667 -27346.4784 310.0955 -49286.6451 -27167.7032 310.0870 253.6051 270.2585 311419.5387 -20.6028 -20.3470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45940000 PRESSURE: 45940500 -1276.06 222.942 49.4016 222.942 -638.501 -223.629 49.4016 -223.629 -101.28 GPRESSURE: 45940500 -1077.86 188.622 81.1241 275.553 -733.304 -210.452 88.2316 -153.51 -180.529 PRESSAVG: 45940500 19.0145 -24.2752 -9.48975 -24.2752 -51.1556 -13.477 -9.48975 -13.477 18.5235 GPRESSAVG: 45940500 18.8592 -23.7512 -9.73237 -25.9807 -50.9538 -12.956 -10.329 -13.1578 18.8701 TIMING: 45940500 CPU: 29455.1, 0.0084681/step Wall: 29455.1, 0.0084681/step, 9.54896 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45940500 1940.4894 10358.0712 6769.0210 93.9076 -67728.6893 -690.6518 0.0000 0.0000 22059.6723 -27198.1795 311.7845 -49257.8518 -27026.0790 311.3989 -671.9469 -663.8981 311229.3860 -4.5392 -4.4082 LDB: ============= START OF LOAD BALANCING ============== 29458.8 LDB: ============== END OF LOAD BALANCING =============== 29458.8 LDB: =============== DONE WITH MIGRATION ================ 29458.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29459.1 LDB: Largest compute 140 load 0.045511 is 15.2% of average load 0.298938 LDB: Average compute 0.010214 is 3.4% of average load 0.298938 LDB: TIME 29459.1 LOAD: AVG 0.298938 MAX 0.330541 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29459.1 LOAD: AVG 0.298938 MAX 0.330541 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29459.1 LOAD: AVG 0.298938 MAX 0.315282 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29459.1 LDB: =============== DONE WITH MIGRATION ================ 29459.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45941000 -233.115 203.158 -132.359 203.158 476.292 15.709 -132.359 15.709 62.8871 GPRESSURE: 45941000 -121.119 36.6306 -98.3287 173.044 336.626 28.2027 -65.3692 -34.2532 170.085 PRESSAVG: 45941000 10.4321 -39.4659 -18.4443 -39.4659 -13.1638 -10.6013 -18.4443 -10.6013 0.680638 GPRESSAVG: 45941000 11.1409 -38.8887 -17.5788 -38.5389 -12.8487 -10.58 -19.1465 -11.6679 0.987457 TIMING: 45941000 CPU: 29459.4, 0.00845138/step Wall: 29459.4, 0.00845138/step, 9.52893 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45941000 1931.1452 10427.4639 6847.5609 82.4136 -67784.7375 -620.1808 0.0000 0.0000 22002.8292 -27113.5056 310.9811 -49116.3348 -26936.9245 311.6228 102.0214 128.5306 310416.8795 -0.6837 -0.2401 PRESSURE: 45941500 118.041 28.3474 -15.315 28.3474 -212.507 -17.6044 -15.315 -17.6044 609.141 GPRESSURE: 45941500 -89.3933 22.0066 105.686 -163.551 -3.63548 -2.35758 22.2438 8.09578 634.849 PRESSAVG: 45941500 40.7641 -19.488 -56.9775 -19.488 -15.153 -12.1051 -56.9775 -12.1051 19.6646 GPRESSAVG: 45941500 41.1016 -15.1309 -58.8996 -20.4701 -14.6091 -11.5087 -53.9394 -12.2991 18.5018 TIMING: 45941500 CPU: 29463.6, 0.00847892/step Wall: 29463.6, 0.00847892/step, 9.5588 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45941500 1926.1127 10306.4444 6813.4106 108.7566 -68006.5185 -473.2459 0.0000 0.0000 21726.2411 -27598.7989 307.0719 -49325.0399 -27426.9602 310.1788 171.5584 180.6067 311233.1072 15.0919 14.9981 PRESSURE: 45942000 309.788 -21.792 82.9859 -21.792 -9.65455 107.065 82.9859 107.065 -307.188 GPRESSURE: 45942000 288.737 -71.9323 105.804 -98.9606 53.9721 78.7559 216.185 33.3172 -285.219 PRESSAVG: 45942000 31.0372 -42.949 -13.5765 -42.949 -19.1299 28.1039 -13.5765 28.1039 3.87289 GPRESSAVG: 45942000 31.3881 -44.0356 -12.6405 -38.8054 -18.8119 27.5079 -13.0309 28.3464 4.93245 TIMING: 45942000 CPU: 29467.8, 0.00847578/step Wall: 29467.8, 0.00847578/step, 9.55409 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45942000 1927.4075 10387.2711 6784.4122 82.7676 -68045.3377 -584.7471 0.0000 0.0000 21937.4993 -27510.7272 310.0578 -49448.2265 -27333.1078 308.7343 -2.3514 19.1635 310713.5677 5.2601 5.8362 LDB: ============= START OF LOAD BALANCING ============== 29472.4 LDB: ============== END OF LOAD BALANCING =============== 29472.4 LDB: =============== DONE WITH MIGRATION ================ 29472.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29472.7 LDB: Largest compute 2865 load 0.042196 is 14.0% of average load 0.300366 LDB: Average compute 0.010246 is 3.4% of average load 0.300366 LDB: TIME 29472.7 LOAD: AVG 0.300366 MAX 0.326563 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29472.7 LOAD: AVG 0.300366 MAX 0.326563 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29472.7 LOAD: AVG 0.300366 MAX 0.316815 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29472.7 LDB: =============== DONE WITH MIGRATION ================ 29472.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45942500 303.545 -113.406 528.878 -113.406 242.793 10.9921 528.878 10.9921 -682.667 GPRESSURE: 45942500 236.536 -25.689 420.4 -138.427 275.234 80.4687 460.363 49.5721 -620.547 PRESSAVG: 45942500 -14.8388 -37.7121 -30.3292 -37.7121 20.3375 34.3523 -30.3292 34.3523 -5.70357 GPRESSAVG: 45942500 -14.4491 -37.7497 -31.6655 -40.2022 20.3224 34.8997 -30.2125 37.1765 -4.91475 TIMING: 45942500 CPU: 29472.1, 0.00852376/step Wall: 29472.1, 0.00852375/step, 9.60698 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45942500 1827.5289 10409.7249 6894.8699 78.2034 -67915.0719 -599.5522 0.0000 0.0000 21959.8360 -27344.4611 310.3735 -49304.2971 -27165.3366 309.3779 -45.4430 -36.2592 309900.9098 -0.0683 0.3195 PRESSURE: 45943000 -407.714 182.775 -94.5828 182.775 -600.394 268.822 -94.5828 268.822 -399.254 GPRESSURE: 45943000 -531.102 263.443 -188.337 207.443 -276.028 366.163 -52.7013 404.286 -418.8 PRESSAVG: 45943000 -6.2476 -46.2073 29.6785 -46.2073 -18.0937 105.583 29.6785 105.583 3.06301 GPRESSAVG: 45943000 -6.44019 -44.7977 31.3606 -48.5052 -20.0749 105.445 29.7746 105.452 2.03448 TIMING: 45943000 CPU: 29476.3, 0.00843846/step Wall: 29476.3, 0.00843846/step, 9.50967 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45943000 1894.3725 10381.2700 6859.5323 92.5563 -68021.3850 -524.8376 0.0000 0.0000 21875.7851 -27442.7063 309.1855 -49318.4914 -27263.1087 310.6972 -469.1206 -408.6436 311248.1144 -7.0928 -8.1602 PRESSURE: 45943500 819.002 -153.543 392.307 -153.543 463.066 269.146 392.307 269.146 297.852 GPRESSURE: 45943500 689.272 -96.6438 356.417 -225.599 390.81 408.057 433.465 219.942 440.984 PRESSAVG: 45943500 28.4648 -45.1088 3.01001 -45.1088 27.4642 29.6948 3.01001 29.6948 4.70689 GPRESSAVG: 45943500 27.4633 -47.8052 1.32917 -42.5779 28.0691 30.7303 1.55937 27.0891 4.90944 TIMING: 45943500 CPU: 29480.6, 0.00845555/step Wall: 29480.6, 0.00845555/step, 9.52776 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45943500 1841.1757 10400.2406 6896.3014 77.0586 -68146.2900 -308.0266 0.0000 0.0000 22070.9930 -27168.5472 311.9445 -49239.5402 -26997.3602 310.6396 526.6399 507.0220 309825.2632 20.2120 20.1473 LDB: ============= START OF LOAD BALANCING ============== 29485.9 LDB: ============== END OF LOAD BALANCING =============== 29485.9 LDB: =============== DONE WITH MIGRATION ================ 29485.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29486.2 LDB: Largest compute 1150 load 0.043005 is 14.3% of average load 0.301459 LDB: Average compute 0.010287 is 3.4% of average load 0.301459 LDB: TIME 29486.3 LOAD: AVG 0.301459 MAX 0.323973 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29486.3 LOAD: AVG 0.301459 MAX 0.323973 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29486.3 LOAD: AVG 0.301459 MAX 0.318028 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29486.3 LDB: =============== DONE WITH MIGRATION ================ 29486.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45944000 38.2182 -174.793 -505.532 -174.793 460.29 -150.786 -505.532 -150.786 -253.522 GPRESSURE: 45944000 -90.961 -381.013 -285.124 -258.298 442.56 -88.2759 -449.27 -441.469 -135.748 PRESSAVG: 45944000 50.2141 -60.7212 -26.2915 -60.7212 61.4935 24.2819 -26.2915 24.2819 8.24856 GPRESSAVG: 45944000 48.8228 -59.0756 -24.195 -62.1218 59.9428 25.1578 -25.8229 25.9397 8.33227 TIMING: 45944000 CPU: 29484.8, 0.00848466/step Wall: 29484.8, 0.00848466/step, 9.55938 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45944000 1835.5466 10484.5789 6853.6654 69.3125 -67997.0462 -619.9855 0.0000 0.0000 22091.4550 -27282.4733 312.2337 -49373.9283 -27097.5092 310.9940 81.6621 71.9502 310198.7646 39.9854 39.0326 PRESSURE: 45944500 -95.3308 282.53 242.055 282.53 -264.796 -180.698 242.055 -180.698 -212.561 GPRESSURE: 45944500 -231.849 88.7356 118.91 132.964 -294.019 -243.394 -59.791 -270.605 10.8126 PRESSAVG: 45944500 73.4278 16.3375 10.8 16.3375 -50.1421 30.4436 10.8 30.4436 14.2719 GPRESSAVG: 45944500 73.5465 17.8402 10.8579 13.6971 -50.8985 30.8144 10.6533 30.8312 13.853 TIMING: 45944500 CPU: 29489, 0.00842995/step Wall: 29489, 0.00842995/step, 9.49658 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45944500 1898.3495 10331.1582 6860.0770 82.9920 -67865.4781 -811.1265 0.0000 0.0000 21909.4251 -27594.6028 309.6610 -49504.0279 -27423.5207 310.1582 -190.8961 -171.6853 309440.8390 12.5192 12.1670 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 -765.537 311.641 105.85 311.641 -399.707 174.845 105.85 174.845 165.798 GPRESSURE: 45945000 -718.928 112.028 131.643 -20.4281 -319.054 16.9743 -30.8437 197.729 103.852 PRESSAVG: 45945000 -36.8362 -23.3714 6.04309 -23.3714 33.4304 2.3509 6.04309 2.3509 15.0731 GPRESSAVG: 45945000 -39.0369 -23.2951 6.87155 -21.5832 33.7903 3.62352 4.95404 1.24613 14.7511 TIMING: 45945000 CPU: 29493.2, 0.0084604/step Wall: 29493.2, 0.0084604/step, 9.5297 hours remaining, 3875.109375 MB of memory 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 1927.6184 10283.3468 6811.6877 84.4090 -68088.9392 -536.3658 0.0000 0.0000 21780.9742 -27737.2688 307.8455 -49518.2431 -27555.3335 308.3118 -333.1486 -311.3767 310402.0149 3.8891 3.1682 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45945000 PRESSURE: 45945500 -874.651 135.028 117.864 135.028 -385.928 260.985 117.864 260.985 64.3506 GPRESSURE: 45945500 -790.216 169.455 216.426 11.9533 -331.021 207.714 73.4886 261.752 69.4837 PRESSAVG: 45945500 -30.8912 -12.2493 3.42581 -12.2493 19.2956 -38.6369 3.42581 -38.6369 17.1139 GPRESSAVG: 45945500 -31.7765 -10.5275 3.78111 -12.3427 20.0944 -38.4286 4.44724 -41.0283 16.6713 TIMING: 45945500 CPU: 29497.4, 0.00839892/step Wall: 29497.4, 0.00839892/step, 9.45928 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45945500 1879.8898 10328.1360 6872.0882 101.4775 -67815.4609 -684.3117 0.0000 0.0000 21642.3171 -27675.8638 305.8858 -49318.1809 -27507.4060 308.3579 -398.7427 -350.5844 310902.5941 1.8394 1.6631 LDB: ============= START OF LOAD BALANCING ============== 29499.4 LDB: ============== END OF LOAD BALANCING =============== 29499.4 LDB: =============== DONE WITH MIGRATION ================ 29499.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29499.7 LDB: Largest compute 3195 load 0.045284 is 15.0% of average load 0.301055 LDB: Average compute 0.010268 is 3.4% of average load 0.301055 LDB: TIME 29499.8 LOAD: AVG 0.301055 MAX 0.320551 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29499.8 LOAD: AVG 0.301055 MAX 0.320551 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29499.8 LOAD: AVG 0.301055 MAX 0.317192 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29499.8 LDB: =============== DONE WITH MIGRATION ================ 29499.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45946000 347.426 -225.958 -291.05 -225.958 -538.886 -142.48 -291.05 -142.48 -228.131 GPRESSURE: 45946000 252.319 -259.986 -281.524 -139.91 -402.478 -157.77 -28.7842 -257.952 -191.989 PRESSAVG: 45946000 5.38284 -70.462 -46.5443 -70.462 15.9249 33.0378 -46.5443 33.0378 30.4541 GPRESSAVG: 45946000 6.76051 -72.6012 -45.2001 -69.1561 15.9161 32.285 -46.7799 33.4188 31.0333 TIMING: 45946000 CPU: 29501.7, 0.00843295/step Wall: 29501.7, 0.00843295/step, 9.49644 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45946000 1835.8318 10384.3866 6829.0182 81.8944 -68142.9879 -643.9215 0.0000 0.0000 21885.1517 -27770.6267 309.3179 -49655.7784 -27602.4809 308.3090 -139.8638 -114.0494 308604.9316 17.2540 17.9033 PRESSURE: 45946500 -41.7279 -166.619 -39.1143 -166.619 287.61 -82.5027 -39.1143 -82.5027 547.549 GPRESSURE: 45946500 -135.242 -81.4225 20.2545 -116.277 437.254 -232.475 -145.799 18.1709 462.731 PRESSAVG: 45946500 -14.1687 -128.283 19.6431 -128.283 -18.2969 -25.8208 19.6431 -25.8208 -17.1245 GPRESSAVG: 45946500 -12.2853 -128.613 18.5794 -129.347 -20.2125 -28.0184 18.0791 -24.2578 -18.4964 TIMING: 45946500 CPU: 29505.9, 0.00846865/step Wall: 29505.9, 0.00846865/step, 9.53547 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45946500 1843.8612 10266.6531 6872.4916 75.2789 -67801.0942 -727.0129 0.0000 0.0000 21936.9567 -27532.8657 310.0501 -49469.8224 -27362.4168 308.5843 264.4770 254.9142 309658.9189 -16.5300 -16.9981 PRESSURE: 45947000 373.948 -106.897 429.3 -106.897 -283.562 -162.994 429.3 -162.994 -190.371 GPRESSURE: 45947000 433.313 -52.238 481.355 -257.278 -302.033 -284.677 429.591 -337.704 -145.159 PRESSAVG: 45947000 -15.0337 -83.2569 1.24819 -83.2569 14.9707 -20.3219 1.24819 -20.3219 11.7364 GPRESSAVG: 45947000 -15.7575 -83.261 1.69742 -82.8924 15.3026 -19.2285 0.614063 -20.3576 12.8432 TIMING: 45947000 CPU: 29510.1, 0.00842748/step Wall: 29510.1, 0.00842748/step, 9.48794 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45947000 1884.6367 10199.6346 6885.1377 76.6326 -68026.6811 -559.6289 0.0000 0.0000 21911.9710 -27628.2974 309.6970 -49540.2684 -27450.5778 310.3429 -33.3286 -4.6261 310864.8227 3.8911 4.1294 LDB: ============= START OF LOAD BALANCING ============== 29512.9 LDB: ============== END OF LOAD BALANCING =============== 29512.9 LDB: =============== DONE WITH MIGRATION ================ 29512.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29513.2 LDB: Largest compute 3195 load 0.042583 is 14.2% of average load 0.300193 LDB: Average compute 0.010265 is 3.4% of average load 0.300193 LDB: TIME 29513.3 LOAD: AVG 0.300193 MAX 0.323919 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29513.3 LOAD: AVG 0.300193 MAX 0.323919 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29513.3 LOAD: AVG 0.300193 MAX 0.315923 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29513.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29513.3 PRESSURE: 45947500 -175.262 -502.377 81.1462 -502.377 -332.394 47.9357 81.1462 47.9357 18.1851 GPRESSURE: 45947500 -214.778 -233.368 -72.7338 -520.919 -322.949 58.8401 88.0655 -21.6077 94.5563 PRESSAVG: 45947500 -5.58212 -65.8608 60.7282 -65.8608 24.8707 -23.9202 60.7282 -23.9202 -9.61548 GPRESSAVG: 45947500 -7.77446 -65.4122 61.325 -65.8133 25.2327 -23.1333 62.4971 -20.0501 -10.1993 TIMING: 45947500 CPU: 29514.3, 0.00843424/step Wall: 29514.3, 0.00843424/step, 9.49438 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45947500 1851.1652 10329.8732 6837.6197 96.2773 -67770.9638 -743.6356 0.0000 0.0000 22040.9195 -27358.7444 311.5195 -49399.6639 -27179.7525 308.9801 -163.1571 -147.7237 310824.8910 3.2244 2.4196 PRESSURE: 45948000 112.515 -25.7342 282.307 -25.7342 428.122 -299.922 282.307 -299.922 102.311 GPRESSURE: 45948000 124.506 76.6164 209.964 -68.7671 390.477 -328.035 269.112 -198.345 199.044 PRESSAVG: 45948000 -35.2878 -100.571 -74.2881 -100.571 70.9832 -58.4475 -74.2881 -58.4475 12.8783 GPRESSAVG: 45948000 -36.642 -102.04 -73.7628 -101.102 71.9339 -59.1626 -74.4506 -60.012 14.9321 TIMING: 45948000 CPU: 29518.5, 0.00841258/step Wall: 29518.5, 0.00841258/step, 9.46882 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45948000 1895.5276 10382.0843 6855.3465 81.5662 -67788.1449 -675.4896 0.0000 0.0000 21938.7826 -27310.3273 310.0759 -49249.1099 -27133.8660 310.5943 214.3162 238.0093 310846.3844 16.1912 16.7413 PRESSURE: 45948500 -427.314 376.756 19.6358 376.756 338.258 156.175 19.6358 156.175 438.832 GPRESSURE: 45948500 -209.865 239.356 108.355 414.938 225.647 230.108 -4.82349 -140.007 365.897 PRESSAVG: 45948500 27.5227 -76.2777 4.68374 -76.2777 48.4436 15.8008 4.68374 15.8008 -22.6685 GPRESSAVG: 45948500 28.0389 -76.7641 2.05859 -74.3978 47.8711 14.6926 5.10879 13.9118 -23.4911 TIMING: 45948500 CPU: 29522.8, 0.00845618/step Wall: 29522.8, 0.00845618/step, 9.51673 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45948500 1782.1214 10354.3017 6809.9780 76.4457 -67586.1757 -805.4706 0.0000 0.0000 21814.9102 -27553.8892 308.3251 -49368.7994 -27374.7664 309.5130 116.5922 127.2267 311478.1650 17.7659 17.4729 LDB: ============= START OF LOAD BALANCING ============== 29526.4 LDB: ============== END OF LOAD BALANCING =============== 29526.4 LDB: =============== DONE WITH MIGRATION ================ 29526.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29526.8 LDB: Largest compute 3237 load 0.043964 is 14.7% of average load 0.299627 LDB: Average compute 0.010199 is 3.4% of average load 0.299627 LDB: TIME 29526.8 LOAD: AVG 0.299627 MAX 0.332847 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29526.8 LOAD: AVG 0.299627 MAX 0.332847 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29526.8 LOAD: AVG 0.299627 MAX 0.316062 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29526.8 LDB: =============== DONE WITH MIGRATION ================ 29526.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45949000 649.732 -247.068 74.4671 -247.068 236.374 -226.57 74.4671 -226.57 764.078 GPRESSURE: 45949000 495.255 -269.83 162.841 -285.215 439.991 -213.973 -10.2559 -285.315 774.544 PRESSAVG: 45949000 5.53253 -20.2198 43.0732 -20.2198 41.7355 -17.3558 43.0732 -17.3558 4.60068 GPRESSAVG: 45949000 6.08395 -19.6915 44.1214 -20.9504 42.6987 -18.6432 41.8783 -17.1971 4.34952 TIMING: 45949000 CPU: 29527, 0.00850672/step Wall: 29527, 0.00850672/step, 9.57242 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45949000 1838.4062 10176.2996 6867.1894 93.9832 -68009.8189 -511.4612 0.0000 0.0000 21847.9727 -27697.4291 308.7924 -49545.4018 -27525.8672 307.8897 550.0612 569.9302 309970.8901 17.2896 17.7107 PRESSURE: 45949500 -8.12703 62.648 -286.475 62.648 -587.443 -81.7943 -286.475 -81.7943 -385.754 GPRESSURE: 45949500 -31.0423 82.8728 -274.252 -156.102 -594.033 62.8775 -120.333 -132.107 -338.351 PRESSAVG: 45949500 -24.7628 -38.5462 37.4877 -38.5462 83.3118 -40.2906 37.4877 -40.2906 -5.28958 GPRESSAVG: 45949500 -24.7232 -37.7583 36.4069 -38.2549 83.0964 -41.8639 35.575 -42.193 -5.39768 TIMING: 45949500 CPU: 29531.2, 0.00843518/step Wall: 29531.2, 0.00843518/step, 9.49075 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45949500 1826.5182 10265.4827 6793.0377 82.7338 -67867.3874 -694.2784 0.0000 0.0000 21889.7752 -27704.1182 309.3833 -49593.8934 -27534.0036 308.5430 -327.1079 -321.1420 310230.0490 17.7531 17.6585 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 -556.608 -245.851 247.144 -245.851 -517.976 -219.071 247.144 -219.071 -600.251 GPRESSURE: 45950000 -443.769 -168.397 228.261 -290.822 -531.528 -260.846 312.276 -198.484 -602.897 PRESSAVG: 45950000 -24.0301 -129.19 2.41885 -129.19 22.6586 -34.3329 2.41885 -34.3329 -10.6054 GPRESSAVG: 45950000 -24.2213 -127.889 0.660285 -128.645 21.4082 -35.3549 1.71769 -33.7345 -10.0157 TIMING: 45950000 CPU: 29535.5, 0.00847325/step Wall: 29535.5, 0.00847325/step, 9.53241 hours remaining, 3875.109375 MB of memory 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 1882.0586 10414.0894 6838.5700 84.9122 -67840.5204 -681.2882 0.0000 0.0000 21908.3829 -27393.7955 309.6462 -49302.1784 -27222.9178 309.6854 -558.2783 -526.0649 310793.6088 -3.9923 -4.2763 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45950000 LDB: ============= START OF LOAD BALANCING ============== 29540 LDB: ============== END OF LOAD BALANCING =============== 29540 LDB: =============== DONE WITH MIGRATION ================ 29540 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29540.3 LDB: Largest compute 140 load 0.048558 is 16.2% of average load 0.299622 LDB: Average compute 0.010238 is 3.4% of average load 0.299622 LDB: TIME 29540.3 LOAD: AVG 0.299622 MAX 0.318971 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29540.3 LOAD: AVG 0.299622 MAX 0.318971 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29540.3 LOAD: AVG 0.299622 MAX 0.316063 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29540.3 LDB: =============== DONE WITH MIGRATION ================ 29540.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45950500 -87.935 -471.421 -235.577 -471.421 -78.856 20.9882 -235.577 20.9882 -527.344 GPRESSURE: 45950500 -134.38 -319.834 -222.738 -521.003 -156.906 28.509 -276.487 107.164 -397.563 PRESSAVG: 45950500 -62.2145 -33.61 40.4864 -33.61 50.8661 29.9953 40.4864 29.9953 -15.0325 GPRESSAVG: 45950500 -60.4278 -35.7073 40.8364 -31.2818 50.077 30.5446 40.4517 30.2233 -14.9241 TIMING: 45950500 CPU: 29539.7, 0.00845279/step Wall: 29539.7, 0.00845279/step, 9.50822 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45950500 1884.8262 10214.6895 6806.7211 87.2026 -67968.8616 -554.9773 0.0000 0.0000 22068.1950 -27462.2044 311.9050 -49530.3993 -27285.6052 310.0098 -231.3784 -229.6165 311171.2586 -8.7936 -8.4250 PRESSURE: 45951000 -32.0117 -275.583 -1.88882 -275.583 139.917 -292.994 -1.88882 -292.994 -465.478 GPRESSURE: 45951000 -36.9572 108.587 62.5713 -153.306 82.0759 -370.355 -75.062 -449.784 -324.743 PRESSAVG: 45951000 -79.795 -24.3413 5.15609 -24.3413 47.0951 -121.393 5.15609 -121.393 8.7664 GPRESSAVG: 45951000 -82.3054 -25.6528 5.90684 -25.497 47.6689 -122.201 6.74521 -123.125 9.124 TIMING: 45951000 CPU: 29543.9, 0.00843908/step Wall: 29543.9, 0.00843908/step, 9.49162 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45951000 1890.7966 10392.2516 6786.9707 81.9845 -68079.2637 -408.6486 0.0000 0.0000 21793.2418 -27542.6671 308.0189 -49335.9089 -27380.9137 309.3333 -119.1910 -93.2082 310330.2939 -7.9778 -8.5042 PRESSURE: 45951500 -291.881 -72.9642 -119.852 -72.9642 -453.857 -328.139 -119.852 -328.139 -298.581 GPRESSURE: 45951500 -402.903 -79.6402 -204.452 -18.6843 -345.99 -296.334 -62.8672 -387.756 -280.168 PRESSAVG: 45951500 -80.0742 -50.4878 -23.3109 -50.4878 81.9906 -45.3616 -23.3109 -45.3616 42.8515 GPRESSAVG: 45951500 -80.0597 -47.8874 -22.762 -51.165 82.3914 -46.2116 -22.95 -46.0115 44.2523 TIMING: 45951500 CPU: 29548.1, 0.00843382/step Wall: 29548.1, 0.00843382/step, 9.48453 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45951500 1826.3100 10167.9890 6766.3867 85.7210 -67935.5434 -619.8129 0.0000 0.0000 22022.9292 -27686.0204 311.2652 -49708.9496 -27505.8118 308.8410 -348.1062 -343.0204 311679.1350 14.9226 15.5280 LDB: ============= START OF LOAD BALANCING ============== 29553.5 LDB: ============== END OF LOAD BALANCING =============== 29553.5 LDB: =============== DONE WITH MIGRATION ================ 29553.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29553.8 LDB: Largest compute 3196 load 0.041812 is 13.9% of average load 0.300073 LDB: Average compute 0.010235 is 3.4% of average load 0.300073 LDB: TIME 29553.8 LOAD: AVG 0.300073 MAX 0.326334 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29553.8 LOAD: AVG 0.300073 MAX 0.326334 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29553.8 LOAD: AVG 0.300073 MAX 0.31635 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29553.8 LDB: =============== DONE WITH MIGRATION ================ 29553.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45952000 -333.702 241.45 -27.6064 241.45 -37.599 206.859 -27.6064 206.859 -738.111 GPRESSURE: 45952000 -174.598 30.1762 -77.2925 304.582 -78.2714 203.955 -73.7232 170.596 -837.304 PRESSAVG: 45952000 -27.106 -6.39955 29.3407 -6.39955 12.4537 -9.47075 29.3407 -9.47075 0.70815 GPRESSAVG: 45952000 -28.2588 -6.67769 29.1795 -7.51187 11.2661 -6.97482 30.6778 -8.35456 1.50669 TIMING: 45952000 CPU: 29552.4, 0.00851972/step Wall: 29552.4, 0.00851972/step, 9.57995 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45952000 1864.9317 10392.8676 6857.4737 81.9411 -67731.4859 -722.5138 0.0000 0.0000 22090.2640 -27166.5217 312.2169 -49256.7856 -26986.0964 309.8473 -369.8040 -363.3911 311044.6519 -4.6480 -5.1620 PRESSURE: 45952500 248.617 -239.171 -109.873 -239.171 76.5112 -248.137 -109.873 -248.137 -237.296 GPRESSURE: 45952500 278.069 -399.232 -152.553 -186.996 67.698 -251.997 -18.8774 -253.415 -106.609 PRESSAVG: 45952500 3.42178 11.6231 11.6075 11.6231 15.2914 -39.5951 11.6075 -39.5951 2.69377 GPRESSAVG: 45952500 3.4155 10.6924 11.8116 10.3105 14.1588 -39.4836 10.8707 -38.3326 2.51973 TIMING: 45952500 CPU: 29556.6, 0.00845652/step Wall: 29556.6, 0.00845652/step, 9.50771 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45952500 1861.4068 10261.1537 6883.7412 90.5774 -67943.3926 -580.9086 0.0000 0.0000 22156.5341 -27270.8880 313.1535 -49427.4221 -27090.9872 311.0171 29.2776 79.7194 310579.6977 7.1357 6.6980 PRESSURE: 45953000 -236.751 108.386 172.214 108.386 -268.69 -169.86 172.214 -169.86 -495.506 GPRESSURE: 45953000 -295.267 97.6377 142.326 -28.226 -338.653 -170.666 216.015 -271.4 -425.46 PRESSAVG: 45953000 -6.29175 -25.6494 59.8512 -25.6494 -18.9002 19.4446 59.8512 19.4446 -7.92982 GPRESSAVG: 45953000 -9.16165 -24.7068 61.5658 -22.0396 -20.2885 19.9124 58.5257 18.5734 -7.61698 TIMING: 45953000 CPU: 29560.8, 0.00843476/step Wall: 29560.8, 0.00843476/step, 9.48208 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45953000 1900.7779 10381.2693 6908.3916 91.6980 -67896.9119 -682.3628 0.0000 0.0000 21976.7459 -27320.3920 310.6125 -49297.1379 -27152.3122 310.4992 -333.6489 -353.1268 310173.3920 -11.0406 -12.3557 PRESSURE: 45953500 -47.0842 -131.595 28.9597 -131.595 39.2255 -205.041 28.9597 -205.041 -278.191 GPRESSURE: 45953500 -21.7103 26.3018 130.193 69.0087 -6.82762 -144.501 -13.074 -380.486 -238.574 PRESSAVG: 45953500 50.6398 -3.48708 62.7205 -3.48708 -73.3817 3.0625 62.7205 3.0625 -9.90245 GPRESSAVG: 45953500 51.4711 -0.731308 63.9802 -3.74272 -72.0086 2.88847 61.1106 3.05544 -11.9878 TIMING: 45953500 CPU: 29565.1, 0.00848266/step Wall: 29565.1, 0.00848266/step, 9.53475 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45953500 1892.6711 10365.4298 6859.5285 80.2742 -68073.4601 -587.2921 0.0000 0.0000 21841.5337 -27621.3149 308.7014 -49462.8486 -27440.8993 310.5824 -95.3499 -89.0373 310385.7176 -10.8814 -10.8418 LDB: ============= START OF LOAD BALANCING ============== 29567 LDB: ============== END OF LOAD BALANCING =============== 29567 LDB: =============== DONE WITH MIGRATION ================ 29567 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29567.4 LDB: Largest compute 1136 load 0.043615 is 14.6% of average load 0.299628 LDB: Average compute 0.010232 is 3.4% of average load 0.299628 LDB: TIME 29567.4 LOAD: AVG 0.299628 MAX 0.327781 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29567.4 LOAD: AVG 0.299628 MAX 0.327781 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29567.4 LOAD: AVG 0.299628 MAX 0.316077 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29567.4 LDB: =============== DONE WITH MIGRATION ================ 29567.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45954000 -441.346 99.351 158.63 99.351 -155.801 -91.1029 158.63 -91.1029 18.4688 GPRESSURE: 45954000 -358.183 12.0037 32.2799 10.0097 -217.451 -93.9048 303.601 106.416 11.0193 PRESSAVG: 45954000 35.889 27.8252 -63.6217 27.8252 -1.39778 -68.3522 -63.6217 -68.3522 -13.9433 GPRESSAVG: 45954000 34.521 26.7594 -66.68 27.5873 -0.347488 -67.6942 -62.999 -68.592 -14.1984 TIMING: 45954000 CPU: 29569.3, 0.00845836/step Wall: 29569.3, 0.00845836/step, 9.50625 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45954000 1840.3519 10252.8237 6849.0792 87.4849 -68015.8602 -354.4666 0.0000 0.0000 21817.5329 -27523.0542 308.3622 -49340.5871 -27359.0450 309.2398 -192.8928 -188.2051 312157.5248 6.8493 6.6584 PRESSURE: 45954500 675.195 -44.8411 -561.539 -44.8411 157.944 59.2126 -561.539 59.2126 150.634 GPRESSURE: 45954500 729.467 -283.697 -626.634 -128.432 270.065 53.1584 -575.656 250.041 113.999 PRESSAVG: 45954500 -20.1219 -37.0706 -31.8906 -37.0706 68.564 -21.5438 -31.8906 -21.5438 20.1782 GPRESSAVG: 45954500 -21.5723 -38.7358 -32.3232 -35.8416 70.416 -21.4914 -29.8169 -21.3228 21.2751 TIMING: 45954500 CPU: 29573.5, 0.00844514/step Wall: 29573.5, 0.00844514/step, 9.49022 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45954500 1810.3205 10280.4087 6818.5060 78.7825 -68235.3361 -254.9265 0.0000 0.0000 22026.1222 -27476.1227 311.3103 -49502.2449 -27306.8720 309.4706 327.9244 371.1769 310469.2594 22.8734 23.3729 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 -4.34397 -78.895 189.822 -78.895 -189.053 425.989 189.822 425.989 -284.692 GPRESSURE: 45955000 84.3266 -97.4202 226.963 -60.3163 -132.441 614.455 325.839 316.968 -430.381 PRESSAVG: 45955000 -3.93188 -32.4821 57.8626 -32.4821 -42.1098 30.7668 57.8626 30.7668 -13.0855 GPRESSAVG: 45955000 -5.00592 -31.9226 58.6525 -36.2056 -42.4803 30.7215 56.8871 30.9023 -12.1396 TIMING: 45955000 CPU: 29577.8, 0.00846938/step Wall: 29577.8, 0.00846938/step, 9.51629 hours remaining, 3875.109375 MB of memory 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 1910.9414 10295.2446 6839.5219 85.6811 -67773.2233 -553.1387 0.0000 0.0000 21844.5844 -27350.3886 308.7445 -49194.9730 -27178.8847 309.6462 -159.3631 -159.4983 310634.7642 -19.7091 -19.8753 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45955000 LDB: ============= START OF LOAD BALANCING ============== 29580.6 LDB: ============== END OF LOAD BALANCING =============== 29580.6 LDB: =============== DONE WITH MIGRATION ================ 29580.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29580.9 LDB: Largest compute 128 load 0.043586 is 14.6% of average load 0.298944 LDB: Average compute 0.010230 is 3.4% of average load 0.298944 LDB: TIME 29580.9 LOAD: AVG 0.298944 MAX 0.32512 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29580.9 LOAD: AVG 0.298944 MAX 0.32512 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29580.9 LOAD: AVG 0.298944 MAX 0.31527 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29580.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29580.9 PRESSURE: 45955500 15.0188 -89.549 227.825 -89.549 29.794 -91.3969 227.825 -91.3969 -824.943 GPRESSURE: 45955500 119.082 -194.792 150.498 -92.3705 -95.571 -52.2701 -47.2086 -173.981 -706.474 PRESSAVG: 45955500 39.103 23.4047 13.9393 23.4047 -70.2456 35.1841 13.9393 35.1841 -21.4858 GPRESSAVG: 45955500 37.4272 23.3267 13.9023 23.6752 -70.1722 33.0441 12.3314 36.7507 -18.5859 TIMING: 45955500 CPU: 29582, 0.00843586/step Wall: 29582, 0.00843586/step, 9.47745 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45955500 1929.4212 10329.7003 6871.1316 85.2376 -67976.3057 -619.4478 0.0000 0.0000 21970.0881 -27410.1747 310.5184 -49380.2627 -27236.7996 310.0665 -260.0433 -227.6544 309192.6786 -17.5428 -17.1103 PRESSURE: 45956000 -252.885 346.648 -180.449 346.648 18.8716 23.101 -180.449 23.101 -717.953 GPRESSURE: 45956000 -185.814 242.232 -223.398 227.119 23.964 -44.9965 -99.4265 213.106 -720.093 PRESSAVG: 45956000 -37.1778 55.8479 4.40823 55.8479 26.4965 60.6071 4.40823 60.6071 11.9972 GPRESSAVG: 45956000 -37.1083 56.5714 5.61561 54.233 27.9402 63.0871 3.43219 60.712 11.3736 TIMING: 45956000 CPU: 29586.2, 0.00852109/step Wall: 29586.2, 0.00852109/step, 9.57202 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45956000 1864.0117 10345.8494 6830.5777 87.4257 -67430.1514 -861.4874 0.0000 0.0000 21859.4514 -27304.3230 308.9547 -49163.7744 -27135.2537 309.9539 -317.3222 -293.9807 311635.8716 0.4386 0.7351 PRESSURE: 45956500 34.7009 12.865 -16.5538 12.865 139.342 -52.093 -16.5538 -52.093 25.8889 GPRESSURE: 45956500 268.929 -152.89 -185.74 -45.1515 63.9218 -53.7089 99.1893 -104.884 -26.1342 PRESSAVG: 45956500 11.8423 -31.1626 -5.60726 -31.1626 20.7896 28.4828 -5.60726 28.4828 17.0603 GPRESSAVG: 45956500 12.5181 -29.5072 -4.81019 -31.2005 20.6226 28.0878 -6.64867 29.7473 15.485 TIMING: 45956500 CPU: 29590.5, 0.00846623/step Wall: 29590.5, 0.00846623/step, 9.50922 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45956500 1855.6996 10253.8542 6878.6220 82.1476 -68257.2907 -463.8866 0.0000 0.0000 22361.2831 -27289.5707 316.0474 -49650.8539 -27105.8313 310.5131 66.6440 102.2388 309253.9807 16.5640 16.2086 LDB: ============= START OF LOAD BALANCING ============== 29594.1 LDB: ============== END OF LOAD BALANCING =============== 29594.1 LDB: =============== DONE WITH MIGRATION ================ 29594.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29594.5 LDB: Largest compute 128 load 0.043471 is 14.5% of average load 0.300046 LDB: Average compute 0.010245 is 3.4% of average load 0.300046 LDB: TIME 29594.5 LOAD: AVG 0.300046 MAX 0.324749 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29594.5 LOAD: AVG 0.300046 MAX 0.324749 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29594.5 LOAD: AVG 0.300046 MAX 0.316396 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29594.5 LDB: =============== DONE WITH MIGRATION ================ 29594.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45957000 280.68 -293.79 319.348 -293.79 388.142 13.3308 319.348 13.3308 376.938 GPRESSURE: 45957000 249.187 -388.583 173.48 -227.582 456.279 -80.6071 287.429 -81.3252 403.815 PRESSAVG: 45957000 -23.8658 -36.8423 72.6693 -36.8423 25.0379 -89.5022 72.6693 -89.5022 -3.38419 GPRESSAVG: 45957000 -24.1645 -37.3783 74.636 -36.7373 25.1219 -91.3248 75.2582 -89.5536 -0.924571 TIMING: 45957000 CPU: 29594.7, 0.00847936/step Wall: 29594.7, 0.00847936/step, 9.52279 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45957000 1854.1091 10213.6367 6839.7659 81.8297 -67987.4368 -467.2532 0.0000 0.0000 21993.0924 -27472.2562 310.8435 -49465.3486 -27297.4666 309.9260 348.5865 369.7603 310778.0373 -0.7374 0.0109 PRESSURE: 45957500 -20.3661 94.8875 -16.7192 94.8875 150.741 60.7698 -16.7192 60.7698 346.548 GPRESSURE: 45957500 20.0067 220.758 -42.2296 195.134 177.393 55.9691 240.865 -43.037 337.624 PRESSAVG: 45957500 5.56299 -90.2573 -47.948 -90.2573 41.5458 -31.8235 -47.948 -31.8235 30.8554 GPRESSAVG: 45957500 5.76774 -90.8994 -46.0856 -90.2559 42.696 -31.5188 -47.9864 -30.4351 29.7016 TIMING: 45957500 CPU: 29598.9, 0.00843486/step Wall: 29598.9, 0.00843486/step, 9.47165 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45957500 1853.3759 10292.9026 6880.3538 100.1776 -67845.5077 -617.2353 0.0000 0.0000 21886.2274 -27449.7056 309.3331 -49335.9330 -27274.4830 309.5363 158.9745 178.3412 310331.8889 25.9881 26.0551 PRESSURE: 45958000 -583.599 227.378 -165.02 227.378 -532.018 17.7033 -165.02 17.7033 401.056 GPRESSURE: 45958000 -396.96 156.507 -171.331 189.099 -457.145 -48.4496 -168.567 -126.024 218.292 PRESSAVG: 45958000 -7.10149 -98.3734 -24.5087 -98.3734 45.6631 -71.0352 -24.5087 -71.0352 25.0502 GPRESSAVG: 45958000 -9.17554 -99.8061 -24.6283 -100.804 45.9704 -72.0685 -22.9452 -71.3529 25.3861 TIMING: 45958000 CPU: 29603.1, 0.00843791/step Wall: 29603.1, 0.00843791/step, 9.4739 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45958000 1881.3065 10360.1799 6880.6358 86.7272 -67667.0503 -806.3423 0.0000 0.0000 21894.2404 -27370.3028 309.4464 -49264.5432 -27200.5705 309.6197 -238.1867 -211.9375 310715.2087 21.2040 20.7270 LDB: ============= START OF LOAD BALANCING ============== 29607.7 LDB: ============== END OF LOAD BALANCING =============== 29607.7 LDB: =============== DONE WITH MIGRATION ================ 29607.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29608 LDB: Largest compute 140 load 0.043671 is 14.6% of average load 0.300142 LDB: Average compute 0.010254 is 3.4% of average load 0.300142 LDB: TIME 29608 LOAD: AVG 0.300142 MAX 0.330054 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29608 LOAD: AVG 0.300142 MAX 0.330054 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29608 LOAD: AVG 0.300142 MAX 0.316311 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29608 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29608 PRESSURE: 45958500 -23.9258 488.338 25.3864 488.338 392.202 68.1373 25.3864 68.1373 473.903 GPRESSURE: 45958500 9.43034 260.64 17.9866 231.267 376.709 142.852 103.383 -85.7905 531.509 PRESSAVG: 45958500 -27.0955 -62.1242 1.03624 -62.1242 86.4873 24.9547 1.03624 24.9547 -28.3067 GPRESSAVG: 45958500 -28.77 -64.6036 -0.0500433 -61.4214 85.9717 24.445 0.426626 24.4366 -26.2726 TIMING: 45958500 CPU: 29607.4, 0.00848633/step Wall: 29607.4, 0.00848633/step, 9.52708 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45958500 1813.6794 10334.0075 6835.4751 89.1309 -67919.1776 -497.5689 0.0000 0.0000 22016.1260 -27328.3274 311.1691 -49344.4535 -27153.1316 310.0793 280.7266 305.8828 309727.0150 10.3617 10.3097 PRESSURE: 45959000 73.1488 -177.027 136.872 -177.027 576.959 170.372 136.872 170.372 -397.872 GPRESSURE: 45959000 119.033 -51.2992 161.031 -85.0566 638.34 40.9308 273.215 64.6222 -497.692 PRESSAVG: 45959000 -14.943 6.8678 -26.407 6.8678 65.8614 -8.83774 -26.407 -8.83774 40.7493 GPRESSAVG: 45959000 -15.6264 9.08169 -27.9897 7.45009 64.163 -8.05255 -22.5211 -8.75553 40.8895 TIMING: 45959000 CPU: 29611.6, 0.00845947/step Wall: 29611.6, 0.00845947/step, 9.49576 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45959000 1866.2109 10458.6451 6840.7901 82.4864 -67787.1240 -698.4069 0.0000 0.0000 22162.5256 -27074.8728 313.2382 -49237.3984 -26895.9966 311.4050 84.0784 86.5602 309888.7581 30.5559 29.8087 PRESSURE: 45959500 546.174 -11.8408 307.951 -11.8408 -655.459 112.932 307.951 112.932 -23.6693 GPRESSURE: 45959500 499.56 136.931 140.076 90.0891 -579.555 166.569 436.225 175.685 -41.3248 PRESSAVG: 45959500 42.9305 35.3793 17.453 35.3793 -2.36457 -0.638062 17.453 -0.638062 -6.1534 GPRESSAVG: 45959500 42.973 36.5462 19.389 34.147 -2.71031 -2.76882 17.1703 0.399114 -6.60613 TIMING: 45959500 CPU: 29615.8, 0.00844167/step Wall: 29615.8, 0.00844167/step, 9.4746 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45959500 1849.2161 10457.6091 6868.2436 92.4045 -67703.4439 -657.0211 0.0000 0.0000 21968.1857 -27124.8061 310.4915 -49092.9918 -26958.1044 312.3614 -44.3182 -40.4398 310365.9885 11.4708 11.2189 LDB: ============= START OF LOAD BALANCING ============== 29621.2 LDB: ============== END OF LOAD BALANCING =============== 29621.2 LDB: =============== DONE WITH MIGRATION ================ 29621.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29621.5 LDB: Largest compute 2961 load 0.043913 is 14.6% of average load 0.301391 LDB: Average compute 0.010262 is 3.4% of average load 0.301391 LDB: TIME 29621.5 LOAD: AVG 0.301391 MAX 0.319633 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29621.5 LOAD: AVG 0.301391 MAX 0.319633 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29621.5 LOAD: AVG 0.301391 MAX 0.3178 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29621.5 LDB: =============== DONE WITH MIGRATION ================ 29621.5 Info: useSync: 1 useProxySync: 0 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 -292.95 -161.948 128.43 -161.948 -719.974 -9.75484 128.43 -9.75484 -99.6868 GPRESSURE: 45960000 -222.771 43.1689 283.216 -176.698 -544.853 38.5041 38.7371 -35.6058 -256.204 PRESSAVG: 45960000 16.3235 -22.5293 -40.7997 -22.5293 -34.35 -16.3172 -40.7997 -16.3172 32.3218 GPRESSAVG: 45960000 17.4196 -22.6599 -40.5082 -21.6562 -35.755 -15.8548 -40.4517 -16.4784 32.018 TIMING: 45960000 CPU: 29620.1, 0.00855442/step Wall: 29620.1, 0.00855442/step, 9.59996 hours remaining, 3875.109375 MB of memory 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 1884.7902 10342.0595 6804.5004 85.2828 -67643.6354 -756.2907 0.0000 0.0000 22020.6604 -27262.6329 311.2331 -49283.2933 -27105.0089 310.8874 -370.8702 -341.2760 311208.3890 4.7651 4.5608 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45960000 PRESSURE: 45960500 301.259 188.418 -71.9713 188.418 485.947 -207.856 -71.9713 -207.856 38.6036 GPRESSURE: 45960500 315.288 176.041 -255.698 91.7676 564.805 -161.009 -13.1534 -304.997 -19.4058 PRESSAVG: 45960500 -50.0319 40.9936 -33.9965 40.9936 0.197413 17.2316 -33.9965 17.2316 7.78526 GPRESSAVG: 45960500 -50.612 43.1571 -36.6914 39.2316 2.08831 16.2474 -33.3707 17.7703 9.61108 TIMING: 45960500 CPU: 29624.3, 0.00845292/step Wall: 29624.3, 0.00845292/step, 9.48488 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45960500 1814.0918 10404.0893 6887.5376 77.8648 -68082.1882 -403.5258 0.0000 0.0000 21979.2330 -27322.8975 310.6476 -49302.1305 -27149.9358 310.7580 275.2700 286.8955 310845.0970 -14.0164 -12.9709 PRESSURE: 45961000 -189.532 -69.9304 -74.7949 -69.9304 336.277 268.385 -74.7949 268.385 -372.933 GPRESSURE: 45961000 -190.862 24.7552 -48.1972 -87.0169 323.141 224.023 118.949 37.8528 -265.85 PRESSAVG: 45961000 4.30436 7.37707 -16.5155 7.37707 -23.6564 47.6365 -16.5155 47.6365 26.0428 GPRESSAVG: 45961000 4.88091 7.07608 -14.4345 5.95918 -22.9884 48.025 -15.9091 48.0863 27.6007 TIMING: 45961000 CPU: 29628.5, 0.0084091/step Wall: 29628.5, 0.0084091/step, 9.43455 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45961000 1859.6370 10310.2480 6897.8593 75.1858 -67792.1590 -615.6242 0.0000 0.0000 21753.6934 -27511.1597 307.4599 -49264.8531 -27347.5975 309.9847 -75.3958 -44.5236 311926.6457 2.2303 3.1644 PRESSURE: 45961500 -162.746 365.516 93.3666 365.516 243.499 51.0163 93.3666 51.0163 483.727 GPRESSURE: 45961500 -78.5018 367.009 244.846 274.151 189.807 2.99878 -114.58 -22.6994 559.953 PRESSAVG: 45961500 -54.8741 13.9321 2.88754 13.9321 38.6313 135.591 2.88754 135.591 35.8089 GPRESSAVG: 45961500 -56.3033 13.0635 1.38896 14.5717 40.3243 135.467 2.295 134.749 36.118 TIMING: 45961500 CPU: 29632.7, 0.00835862/step Wall: 29632.7, 0.00835863/step, 9.37675 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45961500 1851.2989 10212.2889 6817.9039 87.6808 -67968.9246 -473.7905 0.0000 0.0000 22017.7524 -27455.7903 311.1920 -49473.5427 -27273.8825 309.2927 188.1597 223.7527 310045.5119 6.5220 6.7130 LDB: ============= START OF LOAD BALANCING ============== 29634.7 LDB: ============== END OF LOAD BALANCING =============== 29634.7 LDB: =============== DONE WITH MIGRATION ================ 29634.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29635 LDB: Largest compute 3237 load 0.040483 is 13.5% of average load 0.300218 LDB: Average compute 0.010249 is 3.4% of average load 0.300218 LDB: TIME 29635 LOAD: AVG 0.300218 MAX 0.329687 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29635 LOAD: AVG 0.300218 MAX 0.329687 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29635 LOAD: AVG 0.300218 MAX 0.316531 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29635.1 LDB: =============== DONE WITH MIGRATION ================ 29635.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45962000 221.727 -79.3684 -23.3935 -79.3684 317.918 -582.8 -23.3935 -582.8 660.411 GPRESSURE: 45962000 355.756 -35.6322 59.0799 8.64167 354.588 -450.674 55.7748 -659.745 561.088 PRESSAVG: 45962000 -1.21094 22.7821 17.6056 22.7821 -4.40873 102.056 17.6056 102.056 -32.2474 GPRESSAVG: 45962000 -2.50058 21.2861 17.0928 23.3945 -3.79773 101.637 19.8372 103.58 -31.4127 TIMING: 45962000 CPU: 29637, 0.00844998/step Wall: 29637, 0.00844997/step, 9.47805 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45962000 1833.1511 10422.8364 6940.9321 81.5728 -68088.6915 -423.8742 0.0000 0.0000 21774.4251 -27459.6482 307.7529 -49234.0733 -27297.2325 310.2830 400.0186 423.8109 310629.3598 -12.6223 -12.5703 PRESSURE: 45962500 609.798 116.597 191.559 116.597 749.275 -75.6046 191.559 -75.6046 823.694 GPRESSURE: 45962500 511.418 48.2448 181.776 115.15 769.268 -131.687 267.673 -165.263 950.764 PRESSAVG: 45962500 -50.3652 3.35889 24.1543 3.35889 19.0698 16.662 24.1543 16.662 -10.7166 GPRESSAVG: 45962500 -49.4902 5.05454 25.8211 4.14713 19.8422 19.185 21.7904 12.3957 -11.9833 TIMING: 45962500 CPU: 29641.2, 0.00848792/step Wall: 29641.2, 0.00848792/step, 9.51944 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45962500 1884.9988 10293.6726 6878.2447 76.1095 -68049.2140 -562.6964 0.0000 0.0000 21790.7968 -27688.0879 307.9843 -49478.8848 -27515.7240 308.2033 727.5889 743.8169 309783.1869 -14.0040 -13.8771 PRESSURE: 45963000 42.504 113.759 -286.519 113.759 2.06049 33.0841 -286.519 33.0841 621.424 GPRESSURE: 45963000 143.218 -83.0361 -122.381 171.336 -35.9291 93.9032 -91.7832 -1.69099 597.035 PRESSAVG: 45963000 -13.2812 20.9518 -62.3048 20.9518 0.265369 -50.6862 -62.3048 -50.6862 20.8186 GPRESSAVG: 45963000 -13.014 20.3187 -62.7661 21.1557 -1.04488 -51.8365 -58.4381 -47.8803 20.8592 TIMING: 45963000 CPU: 29645.4, 0.00845585/step Wall: 29645.4, 0.00845585/step, 9.48229 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45963000 1842.0664 10288.0457 6870.9111 90.5960 -67802.2655 -699.8319 0.0000 0.0000 22025.9441 -27384.5341 311.3078 -49410.4782 -27206.5751 309.1896 221.9961 234.7746 309777.8112 2.6009 2.2668 LDB: ============= START OF LOAD BALANCING ============== 29648.2 LDB: ============== END OF LOAD BALANCING =============== 29648.2 LDB: =============== DONE WITH MIGRATION ================ 29648.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29648.6 LDB: Largest compute 1114 load 0.042126 is 14.1% of average load 0.299592 LDB: Average compute 0.010234 is 3.4% of average load 0.299592 LDB: TIME 29648.6 LOAD: AVG 0.299592 MAX 0.324587 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29648.6 LOAD: AVG 0.299592 MAX 0.324587 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29648.6 LOAD: AVG 0.299592 MAX 0.316049 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29648.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29648.6 PRESSURE: 45963500 475.799 -149.179 250.7 -149.179 639.946 441.851 250.7 441.851 625.788 GPRESSURE: 45963500 417.708 -254.305 296.043 -198.889 632.074 348.434 412.665 433.578 724.906 PRESSAVG: 45963500 14.4794 66.7614 23.9441 66.7614 -21.7156 -37.455 23.9441 -37.455 -13.6693 GPRESSAVG: 45963500 13.6159 66.3707 23.387 65.7156 -19.8526 -38.0742 23.1908 -37.3941 -11.7896 TIMING: 45963500 CPU: 29649.7, 0.00855615/step Wall: 29649.7, 0.00855615/step, 9.59358 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45963500 1830.5066 10379.9446 6893.3282 85.2116 -67890.6707 -587.9260 0.0000 0.0000 21838.8748 -27450.7309 308.6638 -49289.6057 -27274.8543 309.6087 580.5110 591.5626 309943.0678 -6.9685 -6.0088 PRESSURE: 45964000 -129.454 34.7831 241.446 34.7831 -105.164 78.0434 241.446 78.0434 183.539 GPRESSURE: 45964000 -143.494 134.759 338.115 23.607 -8.28482 -55.9107 164.319 211.498 234.829 PRESSAVG: 45964000 -39.8551 29.1994 19.3704 29.1994 5.20069 23.1736 19.3704 23.1736 8.17873 GPRESSAVG: 45964000 -40.3098 28.3347 20.2169 29.4595 6.59975 22.8175 19.7248 23.3722 8.35636 TIMING: 45964000 CPU: 29654, 0.00859011/step Wall: 29654, 0.0085901/step, 9.63046 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45964000 1921.1851 10358.0106 6881.5381 76.7940 -67609.0937 -800.8504 0.0000 0.0000 21986.4124 -27186.0039 310.7491 -49172.4163 -27020.5406 310.6544 -17.0266 27.6834 310199.0753 -8.8252 -8.4512 PRESSURE: 45964500 -235.871 -217.738 336.628 -217.738 -474.25 167.819 336.628 167.819 -399.527 GPRESSURE: 45964500 -147.93 -346.913 382.592 -73.1283 -349.671 -52.9245 268.1 77.9633 -476.938 PRESSAVG: 45964500 -46.2908 43.0456 5.00158 43.0456 56.6684 -29.5175 5.00158 -29.5175 -7.80735 GPRESSAVG: 45964500 -44.8852 42.9969 4.1346 43.4673 55.5635 -30.3168 6.63059 -31.884 -9.0955 TIMING: 45964500 CPU: 29658.2, 0.00849563/step Wall: 29658.2, 0.00849563/step, 9.52337 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45964500 1906.6420 10242.8829 6912.4933 97.1833 -67824.3193 -621.7401 0.0000 0.0000 22161.7743 -27125.0836 313.2276 -49286.8579 -26949.7800 310.5679 -369.8826 -324.8462 310779.6007 0.8567 0.5276 LDB: ============= START OF LOAD BALANCING ============== 29661.9 LDB: ============== END OF LOAD BALANCING =============== 29661.9 LDB: =============== DONE WITH MIGRATION ================ 29661.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29662.3 LDB: Largest compute 2961 load 0.043564 is 14.4% of average load 0.302066 LDB: Average compute 0.010265 is 3.4% of average load 0.302066 LDB: TIME 29662.3 LOAD: AVG 0.302066 MAX 0.332075 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29662.3 LOAD: AVG 0.302066 MAX 0.332075 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29662.3 LOAD: AVG 0.302066 MAX 0.318652 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29662.3 LDB: =============== DONE WITH MIGRATION ================ 29662.3 Info: useSync: 1 useProxySync: 0 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 -239.564 98.764 213.946 98.764 -131.576 300.419 213.946 300.419 300.263 GPRESSURE: 45965000 -254.246 255.191 317.631 82.8115 -53.6317 255.551 6.80407 291.818 246.814 PRESSAVG: 45965000 -107.88 40.7527 -25.1771 40.7527 55.5237 -1.52781 -25.1771 -1.52781 -37.52 GPRESSAVG: 45965000 -107.248 39.4776 -25.1322 40.5678 55.3512 0.151387 -25.3426 -0.390406 -36.4913 TIMING: 45965000 CPU: 29662.5, 0.00852051/step Wall: 29662.5, 0.00852051/step, 9.55007 hours remaining, 3875.109375 MB of memory 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 1866.5430 10385.3139 6882.9698 75.9883 -67417.1509 -817.1919 0.0000 0.0000 21916.4202 -27107.1077 309.7598 -49023.5279 -26931.9964 311.2489 -23.6260 -20.3546 310864.6590 -29.9588 -29.4629 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45965000 PRESSURE: 45965500 223.869 -106.319 -241.435 -106.319 -527.436 -164.097 -241.435 -164.097 20.8648 GPRESSURE: 45965500 85.3321 -143.794 -214.113 -3.35842 -399.723 -43.2705 -118.322 -365.901 11.7844 PRESSAVG: 45965500 -49.5647 -5.64121 -37.1168 -5.64121 46.4705 -5.33763 -37.1168 -5.33763 46.8273 GPRESSAVG: 45965500 -49.072 -4.21542 -36.3599 -4.47062 47.9238 -5.85824 -38.0843 -6.59275 45.019 TIMING: 45965500 CPU: 29666.8, 0.00854604/step Wall: 29666.8, 0.00854604/step, 9.5775 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45965500 1887.0501 10308.0664 6914.8359 86.9321 -67880.3477 -618.1640 0.0000 0.0000 22003.8556 -27297.7715 310.9956 -49301.6271 -27119.3449 310.2467 -94.2340 -100.8688 309772.8366 14.5777 14.6236 PRESSURE: 45966000 -69.6307 -116.853 299.937 -116.853 -221.216 259.925 299.937 259.925 490.296 GPRESSURE: 45966000 113.771 -44.9184 200.434 -43.2653 -218.635 324.573 309.191 108.897 334.031 PRESSAVG: 45966000 -51.6645 47.6272 -44.7919 47.6272 10.7334 8.95058 -44.7919 8.95058 11.0277 GPRESSAVG: 45966000 -48.8592 45.1442 -46.3255 49.416 9.96025 9.64492 -45.4146 7.99635 10.2317 TIMING: 45966000 CPU: 29671, 0.00849562/step Wall: 29671, 0.00849562/step, 9.51981 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45966000 1880.4758 10372.1467 6846.6421 82.5740 -67762.5555 -735.8723 0.0000 0.0000 21983.7652 -27332.8240 310.7117 -49316.5892 -27163.1914 309.7448 66.4833 76.3890 308953.6372 -9.9678 -9.5557 LDB: ============= START OF LOAD BALANCING ============== 29675.5 LDB: ============== END OF LOAD BALANCING =============== 29675.5 LDB: =============== DONE WITH MIGRATION ================ 29675.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29675.9 LDB: Largest compute 140 load 0.042672 is 14.2% of average load 0.300353 LDB: Average compute 0.010222 is 3.4% of average load 0.300353 LDB: TIME 29675.9 LOAD: AVG 0.300353 MAX 0.322893 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29675.9 LOAD: AVG 0.300353 MAX 0.322893 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29675.9 LOAD: AVG 0.300353 MAX 0.31686 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29675.9 LDB: =============== DONE WITH MIGRATION ================ 29675.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45966500 -433.215 -114.335 -463.036 -114.335 -848.243 393.71 -463.036 393.71 -234.552 GPRESSURE: 45966500 -446.996 -168.738 -198.714 18.4497 -749.813 556.43 -506.508 414.507 -173.146 PRESSAVG: 45966500 -80.4197 6.47611 6.94211 6.47611 51.4439 -18.3232 6.94211 -18.3232 20.6923 GPRESSAVG: 45966500 -80.1037 9.24611 6.66343 5.3854 51.1816 -18.6019 6.66216 -19.1477 20.9182 TIMING: 45966500 CPU: 29675.3, 0.00851172/step Wall: 29675.3, 0.00851171/step, 9.53667 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45966500 1876.2334 10378.8049 6854.7538 70.1255 -67862.0256 -510.8275 0.0000 0.0000 22093.2639 -27099.6716 312.2593 -49192.9354 -26926.6405 311.5288 -505.3366 -456.6518 312267.5911 -2.7612 -2.6680 PRESSURE: 45967000 -303.244 -292.597 114.879 -292.597 -221.192 -41.6522 114.879 -41.6522 123.776 GPRESSURE: 45967000 -147.021 30.4186 18.2426 -267.663 -201.222 -179.909 305.422 -118.783 -58.7206 PRESSAVG: 45967000 -32.7176 37.1339 -53.6383 37.1339 38.6646 -24.9592 -53.6383 -24.9592 -24.2898 GPRESSAVG: 45967000 -32.6282 38.0569 -53.696 35.8411 37.8861 -25.5831 -50.2512 -25.7443 -24.0034 TIMING: 45967000 CPU: 29679.5, 0.00852442/step Wall: 29679.5, 0.00852442/step, 9.54972 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45967000 1924.4424 10474.8690 6836.7179 75.0469 -67924.5892 -679.2455 0.0000 0.0000 22034.2396 -27258.5190 311.4251 -49292.7585 -27089.4044 311.1195 -133.5534 -135.6544 309606.0431 -6.1143 -6.2485 PRESSURE: 45967500 -96.5707 -129.502 -248.16 -129.502 -788.048 362.113 -248.16 362.113 -957.165 GPRESSURE: 45967500 64.5463 -71.119 -268.88 -279.583 -1033.55 324.997 -227.578 238.415 -808.809 PRESSAVG: 45967500 19.0846 -33.3289 -97.1817 -33.3289 67.7559 -1.95879 -97.1817 -1.95879 -17.9921 GPRESSAVG: 45967500 19.8483 -33.5594 -95.969 -31.2226 66.9861 -1.5723 -98.6627 -4.94399 -18.762 TIMING: 45967500 CPU: 29683.8, 0.00844464/step Wall: 29683.8, 0.00844464/step, 9.45917 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45967500 1871.9355 10397.6988 6856.0142 94.2682 -67446.8144 -861.8416 0.0000 0.0000 21883.3160 -27205.4232 309.2920 -49088.7392 -27032.9450 309.9308 -613.9278 -592.6040 311731.2866 22.9495 22.6908 LDB: ============= START OF LOAD BALANCING ============== 29689.1 LDB: ============== END OF LOAD BALANCING =============== 29689.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29689.1 LDB: ============= START OF LOAD BALANCING ============== 29689.4 LDB: Largest compute 3237 load 0.042120 is 14.0% of average load 0.301398 LDB: Average compute 0.010245 is 3.4% of average load 0.301398 LDB: TIME 29689.4 LOAD: AVG 0.301398 MAX 0.326362 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29689.4 LOAD: AVG 0.301398 MAX 0.326362 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29689.5 LOAD: AVG 0.301398 MAX 0.317888 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29689.5 LDB: =============== DONE WITH MIGRATION ================ 29689.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45968000 -660.433 155.786 -484.951 155.786 6.99129 -105.6 -484.951 -105.6 -961.151 GPRESSURE: 45968000 -687.487 191.291 -415.65 56.5108 -44.5 -48.0441 -537.85 -209.222 -886.727 PRESSAVG: 45968000 -57.3742 -6.8404 -97.8202 -6.8404 -1.06922 35.3385 -97.8202 35.3385 -6.36987 GPRESSAVG: 45968000 -56.5726 -7.07415 -98.9207 -5.67731 -1.84671 35.8879 -96.5559 37.5756 -5.173 TIMING: 45968000 CPU: 29688, 0.00844839/step Wall: 29688, 0.00844839/step, 9.4622 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45968000 1837.6055 10317.8632 6784.0005 86.3633 -67667.1297 -849.1719 0.0000 0.0000 21952.4571 -27538.0119 310.2692 -49490.4690 -27357.9974 309.9746 -538.1977 -539.5713 310435.1648 -21.6044 -21.1974 PRESSURE: 45968500 348.14 72.2177 109.859 72.2177 -302.271 24.7876 109.859 24.7876 250.374 GPRESSURE: 45968500 299.869 171.345 116.986 49.9873 -154.592 -108.503 88.4719 42.6065 244.659 PRESSAVG: 45968500 21.2389 37.8354 -21.1386 37.8354 -55.4124 69.5274 -21.1386 69.5274 -26.5594 GPRESSAVG: 45968500 21.8571 39.6012 -21.1412 36.5365 -53.0596 68.0901 -21.0856 70.5023 -27.9693 TIMING: 45968500 CPU: 29692.2, 0.00843557/step Wall: 29692.2, 0.00843557/step, 9.44667 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45968500 1848.6188 10331.5606 6851.3662 88.3258 -67792.7529 -721.8428 0.0000 0.0000 21836.4274 -27558.2970 308.6292 -49394.7243 -27383.9010 309.1969 98.7474 129.9787 310578.0070 -20.2443 -19.7239 PRESSURE: 45969000 -92.2236 -40.3144 -177.814 -40.3144 59.7276 43.2177 -177.814 43.2177 -80.7679 GPRESSURE: 45969000 -23.3465 -5.00197 -213.898 -8.20806 -31.2681 39.465 -142.177 218.936 -69.9353 PRESSAVG: 45969000 38.6643 -13.174 -45.167 -13.174 -6.22899 -32.6686 -45.167 -32.6686 37.0632 GPRESSAVG: 45969000 37.7671 -14.5521 -45.9104 -13.9225 -9.50639 -33.3361 -45.1717 -32.6785 39.0407 TIMING: 45969000 CPU: 29696.5, 0.0085111/step Wall: 29696.5, 0.0085111/step, 9.53007 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45969000 1887.6760 10309.1081 6858.0141 87.2082 -67857.5318 -632.0178 0.0000 0.0000 21911.9147 -27435.6284 309.6962 -49347.5431 -27259.2737 309.4560 -37.7546 -41.5166 309617.0775 23.1661 22.4338 PRESSURE: 45969500 491.67 -389.002 29.3075 -389.002 510.232 -38.7572 29.3075 -38.7572 5.07265 GPRESSURE: 45969500 267.003 -351.257 -27.0023 -150.719 784.402 130.496 249.232 -23.0704 -23.0478 PRESSAVG: 45969500 7.60472 8.19791 14.4479 8.19791 16.4802 45.7057 14.4479 45.7057 -7.56973 GPRESSAVG: 45969500 6.47488 8.30229 15.3987 6.77324 17.8007 45.5356 15.0675 45.8133 -7.71747 TIMING: 45969500 CPU: 29700.7, 0.00848836/step Wall: 29700.7, 0.00848836/step, 9.50342 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45969500 1873.2650 10403.9017 6898.5233 89.9868 -67786.7574 -525.8849 0.0000 0.0000 21825.1455 -27221.8200 308.4698 -49046.9655 -27047.4243 310.7636 335.6583 342.7856 310022.1635 5.5051 5.5194 LDB: ============= START OF LOAD BALANCING ============== 29702.7 LDB: ============== END OF LOAD BALANCING =============== 29702.7 LDB: =============== DONE WITH MIGRATION ================ 29702.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29703 LDB: Largest compute 103 load 0.041237 is 13.7% of average load 0.299918 LDB: Average compute 0.010233 is 3.4% of average load 0.299918 LDB: TIME 29703 LOAD: AVG 0.299918 MAX 0.325558 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29703 LOAD: AVG 0.299918 MAX 0.325558 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29703 LOAD: AVG 0.299918 MAX 0.315336 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29703 LDB: =============== DONE WITH MIGRATION ================ 29703 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 45970000 -625.839 -2.19256 289.433 -2.19256 -845.342 123.403 289.433 123.403 -193.361 GPRESSURE: 45970000 -551.297 -38.923 203.679 61.4792 -893.293 2.00074 297.033 65.154 -129.528 PRESSAVG: 45970000 -9.74696 -52.7797 16.6145 -52.7797 64.3664 -2.64519 16.6145 -2.64519 -9.21565 GPRESSAVG: 45970000 -7.95734 -53.7348 15.7611 -54.7959 63.7437 -4.29398 17.0814 -0.523916 -8.62578 TIMING: 45970000 CPU: 29705, 0.00853791/step Wall: 29705, 0.00853791/step, 9.55772 hours remaining, 3875.109375 MB of memory 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 1874.8520 10337.7769 6838.9146 85.5472 -67929.2780 -671.4885 0.0000 0.0000 21964.2934 -27499.3824 310.4365 -49463.6758 -27325.5089 310.1780 -554.8473 -524.7060 309915.0711 15.1346 15.7202 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45970000 PRESSURE: 45970500 -122.323 -316.257 -250.462 -316.257 -666.709 -260.027 -250.462 -260.027 396.764 GPRESSURE: 45970500 -135.622 -183.861 -222.877 -306.76 -529.708 -232.222 1.56336 -238.969 338.091 PRESSAVG: 45970500 -31.557 20.1021 26.3748 20.1021 12.9013 -11.2879 26.3748 -11.2879 24.0006 GPRESSAVG: 45970500 -32.6336 20.8663 25.895 19.3272 12.7632 -9.68387 29.1752 -12.8968 25.5169 TIMING: 45970500 CPU: 29709.2, 0.00850671/step Wall: 29709.2, 0.00850671/step, 9.52161 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45970500 1902.4134 10414.1996 6902.7813 90.9552 -67580.1833 -726.1734 0.0000 0.0000 21670.5939 -27325.4133 306.2854 -48996.0072 -27159.8929 309.5070 -130.7564 -109.0795 310366.2755 1.7816 1.8822 PRESSURE: 45971000 416.21 135.45 -258.453 135.45 -401.835 -160.703 -258.453 -160.703 -328.182 GPRESSURE: 45971000 226.355 -137.066 -183.64 -67.4546 -367.82 -197.781 -89.4742 -199.167 -171.516 PRESSAVG: 45971000 48.7248 -64.3109 -24.0141 -64.3109 -69.1095 22.8245 -24.0141 22.8245 -11.6184 GPRESSAVG: 45971000 49.6386 -65.3058 -26.1902 -64.7081 -70.0724 21.751 -24.9948 22.3311 -13.4272 TIMING: 45971000 CPU: 29713.4, 0.00843371/step Wall: 29713.4, 0.00843371/step, 9.43872 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45971000 1894.3074 10316.2922 6862.9471 77.4780 -68034.8507 -422.8114 0.0000 0.0000 21929.6199 -27377.0175 309.9464 -49306.6374 -27188.1354 309.3426 -104.6026 -104.3270 310589.0510 -10.6677 -11.2870 LDB: ============= START OF LOAD BALANCING ============== 29716.3 LDB: ============== END OF LOAD BALANCING =============== 29716.3 LDB: =============== DONE WITH MIGRATION ================ 29716.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29716.6 LDB: Largest compute 128 load 0.043705 is 14.5% of average load 0.301063 LDB: Average compute 0.010232 is 3.4% of average load 0.301063 LDB: TIME 29716.6 LOAD: AVG 0.301063 MAX 0.323256 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29716.6 LOAD: AVG 0.301063 MAX 0.323256 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29716.6 LOAD: AVG 0.301063 MAX 0.317547 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29716.6 LDB: =============== DONE WITH MIGRATION ================ 29716.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45971500 251.088 -3.35439 -234.942 -3.35439 219.341 238.538 -234.942 238.538 -354.658 GPRESSURE: 45971500 382.092 130.215 -248.56 101.52 37.0189 269.13 -170.928 33.9939 -305.595 PRESSAVG: 45971500 -28.0483 -2.1168 -24.4244 -2.1168 -39.5924 34.3897 -24.4244 34.3897 4.01875 GPRESSAVG: 45971500 -27.9615 -2.30068 -24.2814 -1.0635 -37.7658 34.432 -24.5719 32.9154 3.75363 TIMING: 45971500 CPU: 29717.7, 0.00841917/step Wall: 29717.7, 0.00841917/step, 9.42128 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45971500 1855.5423 10392.6849 6841.5343 90.4112 -67734.3703 -743.9681 0.0000 0.0000 21936.5972 -27361.5686 310.0450 -49298.1658 -27185.0406 309.6366 38.5903 37.8385 309289.2042 -21.2073 -20.6579 PRESSURE: 45972000 -132.859 -193.595 221.675 -193.595 184.964 502.9 221.675 502.9 -271.199 GPRESSURE: 45972000 -259.032 -325.585 208.091 -173.802 301.878 378.124 122.646 549.97 -181.2 PRESSAVG: 45972000 -63.3906 24.0126 -6.82568 24.0126 51.4218 9.30193 -6.82568 9.30193 16.6964 GPRESSAVG: 45972000 -63.932 25.2463 -6.71464 25.1748 52.3101 8.57417 -7.04166 9.14702 18.4732 TIMING: 45972000 CPU: 29721.9, 0.00843534/step Wall: 29721.9, 0.00843534/step, 9.43821 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45972000 1823.3846 10363.5760 6845.9012 81.3455 -67889.3812 -584.1958 0.0000 0.0000 21867.1842 -27492.1855 309.0640 -49359.3697 -27323.5962 308.7732 -73.0315 -46.1181 310927.7080 1.5759 2.2838 PRESSURE: 45972500 617.924 203.572 43.7138 203.572 925.404 -108.18 43.7138 -108.18 -89.3186 GPRESSURE: 45972500 630.079 147.764 -25.1404 161.391 1105.28 -188.466 18.8003 -238.236 -156.241 PRESSAVG: 45972500 -4.45775 -47.5092 35.2021 -47.5092 28.9265 10.5638 35.2021 10.5638 9.07169 GPRESSAVG: 45972500 -3.72356 -46.7598 35.1646 -50.0253 30.4798 10.361 35.9195 8.73874 8.81131 TIMING: 45972500 CPU: 29726.1, 0.00843992/step Wall: 29726.1, 0.00843992/step, 9.44216 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45972500 1857.2855 10255.6759 6833.7807 72.5709 -67604.2939 -672.1298 0.0000 0.0000 21929.9898 -27327.1209 309.9516 -49257.1107 -27143.5261 309.6043 484.6699 526.3716 309346.6489 11.1802 11.8559 LDB: ============= START OF LOAD BALANCING ============== 29729.7 LDB: ============== END OF LOAD BALANCING =============== 29729.7 LDB: =============== DONE WITH MIGRATION ================ 29729.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29730.1 LDB: Largest compute 140 load 0.046587 is 15.5% of average load 0.300488 LDB: Average compute 0.010258 is 3.4% of average load 0.300488 LDB: TIME 29730.1 LOAD: AVG 0.300488 MAX 0.323793 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29730.1 LOAD: AVG 0.300488 MAX 0.323793 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29730.1 LOAD: AVG 0.300488 MAX 0.316526 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29730.1 LDB: =============== DONE WITH MIGRATION ================ 29730.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45973000 -370.816 -198.989 180.563 -198.989 -871.149 -263.502 180.563 -263.502 -148.562 GPRESSURE: 45973000 -256.709 30.6036 226.284 -108.022 -925.677 -531.463 165.16 -43.0303 -156.753 PRESSAVG: 45973000 -2.87774 41.9264 -4.77726 41.9264 -20.8859 -23.8841 -4.77726 -23.8841 0.0248909 GPRESSAVG: 45973000 -3.57757 43.3265 -4.35952 42.5995 -23.647 -24.9188 -6.54426 -25.1697 0.898435 TIMING: 45973000 CPU: 29730.3, 0.00847278/step Wall: 29730.3, 0.00847278/step, 9.47775 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45973000 1902.3161 10366.3205 6878.3734 81.0118 -67564.4876 -822.5086 0.0000 0.0000 21983.6538 -27175.3207 310.7101 -49158.9745 -27011.9581 310.1239 -463.5093 -446.3795 311444.5128 -7.9129 -8.7754 PRESSURE: 45973500 174.888 -64.2589 -19.5503 -64.2589 749.185 306.008 -19.5503 306.008 705.663 GPRESSURE: 45973500 357.713 83.8427 29.3453 -215.77 633.662 118.948 -149.898 231.143 623.439 PRESSAVG: 45973500 17.1526 25.5581 4.47967 25.5581 -48.5962 34.0034 4.47967 34.0034 -17.6174 GPRESSAVG: 45973500 17.6627 25.4364 2.73797 25.1813 -46.288 33.8889 6.12035 35.6775 -18.8555 TIMING: 45973500 CPU: 29734.6, 0.00846692/step Wall: 29734.6, 0.00846692/step, 9.47002 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45973500 1910.8161 10339.0115 6929.4811 84.8764 -67955.5027 -568.0521 0.0000 0.0000 21929.3319 -27330.0377 309.9423 -49259.3696 -27154.3786 310.9060 543.2451 538.2712 310714.1037 -16.3537 -15.8269 PRESSURE: 45974000 -164.765 -436.368 -126.156 -436.368 -157.241 -155.012 -126.156 -155.012 -431.332 GPRESSURE: 45974000 -204.077 -519.365 -68.4422 -486.445 -113.362 -224.095 -70.1246 -49.7016 -293.228 PRESSAVG: 45974000 -61.7233 8.18303 -79.7785 8.18303 -10.6305 -14.8553 -79.7785 -14.8553 23.9561 GPRESSAVG: 45974000 -60.7766 8.70882 -80.4735 11.4412 -8.23125 -14.5664 -81.1218 -14.1901 23.6229 TIMING: 45974000 CPU: 29738.8, 0.00843978/step Wall: 29738.8, 0.00843978/step, 9.43849 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45974000 1892.9516 10336.6178 6914.9267 85.8525 -67837.4040 -591.1140 0.0000 0.0000 21993.7577 -27204.4117 310.8529 -49198.1693 -27032.1455 310.1010 -251.1127 -203.5560 310149.5095 -16.1325 -15.1283 LDB: ============= START OF LOAD BALANCING ============== 29743.3 LDB: ============== END OF LOAD BALANCING =============== 29743.3 LDB: =============== DONE WITH MIGRATION ================ 29743.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29743.6 LDB: Largest compute 2970 load 0.041916 is 14.0% of average load 0.299913 LDB: Average compute 0.010269 is 3.4% of average load 0.299913 LDB: TIME 29743.6 LOAD: AVG 0.299913 MAX 0.321003 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29743.6 LOAD: AVG 0.299913 MAX 0.321003 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29743.6 LOAD: AVG 0.299913 MAX 0.31601 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29743.6 LDB: =============== DONE WITH MIGRATION ================ 29743.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45974500 -303.714 -98.2555 -60.4837 -98.2555 332.158 300.911 -60.4837 300.911 135.481 GPRESSURE: 45974500 -92.9309 -48.2899 -193.245 -119.625 208.151 171.068 -199.094 166.719 40.974 PRESSAVG: 45974500 -59.415 -27.9392 -4.52124 -27.9392 56.3998 -38.7225 -4.52124 -38.7225 -1.84796 GPRESSAVG: 45974500 -59.5291 -29.1089 -2.1958 -29.8453 54.7798 -38.6148 -3.79522 -38.2885 -2.01803 TIMING: 45974500 CPU: 29743, 0.00849547/step Wall: 29743, 0.00849547/step, 9.49958 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45974500 1867.3181 10400.2832 6927.3628 72.1955 -67837.1098 -583.7281 0.0000 0.0000 21992.4333 -27161.2450 310.8342 -49153.6783 -26989.1975 311.4266 54.6418 52.0648 310843.3776 -1.6210 -2.2558 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 270.61 156.063 -186.424 156.063 137.529 36.3288 -186.424 36.3288 -299.953 GPRESSURE: 45975000 131.699 180.067 -231.402 152.59 127.48 -48.7793 26.3522 141.951 -80.1066 PRESSAVG: 45975000 -26.9405 -15.9071 -27.4851 -15.9071 -8.73883 -34.3225 -27.4851 -34.3225 -19.3094 GPRESSAVG: 45975000 -24.9197 -15.5421 -28.3879 -16.9998 -7.20193 -34.687 -25.6515 -33.4533 -18.0508 TIMING: 45975000 CPU: 29747.3, 0.00846096/step Wall: 29747.3, 0.00846096/step, 9.45983 hours remaining, 3875.109375 MB of memory 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 1849.9763 10388.0775 6889.5874 87.1262 -68072.4177 -432.6970 0.0000 0.0000 22113.2185 -27177.1288 312.5413 -49290.3472 -27006.6102 310.2096 36.0621 59.6906 312119.7523 -18.3296 -16.7242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45975000 PRESSURE: 45975500 -458.014 270.053 276.512 270.053 -2.10278 -120.242 276.512 -120.242 78.5256 GPRESSURE: 45975500 -328.212 3.54783 57.9003 228.536 69.7976 -11.5904 178.246 -172.432 39.4833 PRESSAVG: 45975500 -7.7434 -23.1234 28.6204 -23.1234 -3.31583 31.5707 28.6204 31.5707 -8.54514 GPRESSAVG: 45975500 -9.2426 -23.0481 29.086 -23.3136 -4.59036 31.6234 27.9095 30.0523 -9.77959 TIMING: 45975500 CPU: 29751.5, 0.00848322/step Wall: 29751.5, 0.00848322/step, 9.48353 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45975500 1862.6894 10200.6022 6833.9718 93.2617 -67811.6380 -655.6108 0.0000 0.0000 22042.3572 -27434.3665 311.5398 -49476.7237 -27257.0029 309.3502 -127.1972 -72.9770 311161.1101 -6.5348 -7.8708 LDB: ============= START OF LOAD BALANCING ============== 29756.9 LDB: ============== END OF LOAD BALANCING =============== 29756.9 LDB: =============== DONE WITH MIGRATION ================ 29756.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29757.2 LDB: Largest compute 130 load 0.043219 is 14.4% of average load 0.301106 LDB: Average compute 0.010284 is 3.4% of average load 0.301106 LDB: TIME 29757.2 LOAD: AVG 0.301106 MAX 0.323264 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29757.2 LOAD: AVG 0.301106 MAX 0.323264 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29757.2 LOAD: AVG 0.301106 MAX 0.317659 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29757.2 LDB: =============== DONE WITH MIGRATION ================ 29757.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45976000 -335.665 127.468 -208.281 127.468 -496.452 240.284 -208.281 240.284 -149.221 GPRESSURE: 45976000 -387.443 247.916 -32.1798 202.831 -418.971 221.728 -146.387 340.98 -92.0766 PRESSAVG: 45976000 36.1637 3.32664 -10.1304 3.32664 -2.38836 3.53075 -10.1304 3.53075 2.61546 GPRESSAVG: 45976000 35.0332 3.76293 -6.96582 4.98018 -2.72677 2.71942 -10.7415 4.81846 3.34959 TIMING: 45976000 CPU: 29755.7, 0.00848022/step Wall: 29755.7, 0.00848022/step, 9.47901 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45976000 1949.9202 10355.8816 6885.7885 81.4501 -67560.8829 -831.1021 0.0000 0.0000 21982.8927 -27136.0519 310.6993 -49118.9447 -26957.0805 309.9801 -327.1127 -299.4968 309568.8625 12.1303 11.8853 PRESSURE: 45976500 147.373 -111.088 69.3205 -111.088 -14.8854 241.83 69.3205 241.83 298.644 GPRESSURE: 45976500 201.104 66.0411 172.274 14.8534 -7.90411 378.783 -54.5619 186.61 399.389 PRESSAVG: 45976500 61.1222 80.9748 17.0986 80.9748 -37.782 0.427517 17.0986 0.427517 -17.2401 GPRESSAVG: 45976500 62.1709 82.7575 17.3837 79.6108 -37.2348 2.29749 17.7278 -0.3557 -16.5527 TIMING: 45976500 CPU: 29760, 0.00841722/step Wall: 29760, 0.00841722/step, 9.40741 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45976500 1892.9211 10357.4648 6851.9901 83.7480 -67914.3912 -534.7232 0.0000 0.0000 21973.2342 -27289.7562 310.5628 -49262.9904 -27125.5586 310.7167 143.7103 197.5296 309486.8679 2.0334 2.7945 PRESSURE: 45977000 -251.739 -267.989 -188.623 -267.989 -327.513 -22.7185 -188.623 -22.7185 -386.912 GPRESSURE: 45977000 -370.113 -231.617 -370.168 -192.369 -131.035 38.7222 -293.118 -202.456 -344.789 PRESSAVG: 45977000 29.4979 84.1107 -40.1137 84.1107 6.53817 -79.2528 -40.1137 -79.2528 14.9931 GPRESSAVG: 45977000 26.747 82.3257 -39.8995 83.9839 8.26667 -80.3596 -41.7086 -79.2154 13.7158 TIMING: 45977000 CPU: 29764.2, 0.00845016/step Wall: 29764.2, 0.00845016/step, 9.44306 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45977000 1841.1977 10499.2698 6843.7777 77.3130 -67549.6311 -870.5292 0.0000 0.0000 22004.3057 -27154.2964 311.0020 -49158.6021 -26989.5600 311.2609 -322.0548 -281.9791 310122.1198 17.0097 16.2432 PRESSURE: 45977500 -403.095 -145.293 21.3004 -145.293 -81.4507 -45.0266 21.3004 -45.0266 268.688 GPRESSURE: 45977500 -359.908 -173.413 -19.1951 -170.695 -108.221 105.149 54.5525 -134.622 297.676 PRESSAVG: 45977500 -51.6028 -17.314 17.731 -17.314 49.8353 -26.8268 17.731 -26.8268 12.3642 GPRESSAVG: 45977500 -51.5187 -17.3257 16.7116 -18.2641 48.9058 -24.6252 19.8371 -27.8616 12.2256 TIMING: 45977500 CPU: 29768.4, 0.00853005/step Wall: 29768.4, 0.00853005/step, 9.53115 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45977500 1830.0008 10446.0891 6833.3458 77.3317 -67453.8141 -764.4371 0.0000 0.0000 22045.7628 -26985.7211 311.5879 -49031.4839 -26823.0524 312.1726 -71.9524 -56.8176 311192.2661 3.5323 3.2042 LDB: ============= START OF LOAD BALANCING ============== 29770.4 LDB: ============== END OF LOAD BALANCING =============== 29770.4 LDB: =============== DONE WITH MIGRATION ================ 29770.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29770.8 LDB: Largest compute 145 load 0.043248 is 14.4% of average load 0.299908 LDB: Average compute 0.010220 is 3.4% of average load 0.299908 LDB: TIME 29770.8 LOAD: AVG 0.299908 MAX 0.328518 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29770.8 LOAD: AVG 0.299908 MAX 0.328518 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29770.8 LOAD: AVG 0.299908 MAX 0.316064 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29770.8 LDB: =============== DONE WITH MIGRATION ================ 29770.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45978000 396.222 187.191 -349.002 187.191 -308.223 -183.392 -349.002 -183.392 -363.751 GPRESSURE: 45978000 359.864 216.123 -180.912 154.316 -260.088 -185.97 -184.306 -206.202 -292.459 PRESSAVG: 45978000 -24.7641 -54.3587 -33.5588 -54.3587 -2.09452 -18.0247 -33.5588 -18.0247 7.15474 GPRESSAVG: 45978000 -23.7173 -54.9071 -34.0419 -52.2117 -4.32476 -18.1855 -36.1788 -19.4925 5.90132 TIMING: 45978000 CPU: 29772.7, 0.0084756/step Wall: 29772.7, 0.0084756/step, 9.46913 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45978000 1873.5272 10424.3001 6758.9047 72.1244 -67710.0461 -510.5935 0.0000 0.0000 21783.4023 -27308.3810 307.8798 -49091.7833 -27139.8933 311.0521 -91.9172 -64.2277 311032.9706 -6.5680 -7.3803 PRESSURE: 45978500 -36.3136 -113.327 -30.7852 -113.327 -450.836 -87.1424 -30.7852 -87.1424 -131.762 GPRESSURE: 45978500 -96.9221 -3.06497 36.9071 -97.6179 -414.486 63.9409 72.027 -93.3203 -109.929 PRESSAVG: 45978500 -30.9538 -51.2777 -37.3413 -51.2777 -4.84283 -16.5128 -37.3413 -16.5128 -5.46554 GPRESSAVG: 45978500 -29.8647 -49.239 -38.8271 -52.5322 -4.93397 -17.8354 -35.8205 -14.5636 -2.41761 TIMING: 45978500 CPU: 29776.9, 0.00850025/step Wall: 29776.9, 0.00850025/step, 9.49549 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45978500 1822.6090 10320.7461 6868.2368 82.5978 -67556.8230 -814.7728 0.0000 0.0000 22010.1680 -27267.2382 311.0848 -49277.4062 -27101.4601 310.0443 -206.3038 -207.1126 310915.1379 -13.7541 -12.4054 PRESSURE: 45979000 -141.209 -56.1588 -189.131 -56.1588 -292.214 10.2237 -189.131 10.2237 212.197 GPRESSURE: 45979000 25.3208 179.882 -33.5421 -44.2388 -455.038 82.8522 -183.853 -32.2772 244.041 PRESSAVG: 45979000 -63.7023 40.3855 -94.7229 40.3855 36.7072 -12.2432 -94.7229 -12.2432 5.73633 GPRESSAVG: 45979000 -63.6262 37.9653 -96.1246 42.5489 37.2386 -11.8516 -94.6248 -11.997 5.08964 TIMING: 45979000 CPU: 29781.2, 0.00848453/step Wall: 29781.2, 0.00848453/step, 9.47674 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45979000 1927.5625 10359.5696 6833.1199 102.4631 -67782.8968 -603.5951 0.0000 0.0000 21970.0467 -27193.7301 310.5178 -49163.7768 -27022.5585 310.4511 -73.7419 -61.8920 310651.6935 -7.0862 -7.0993 LDB: ============= START OF LOAD BALANCING ============== 29784 LDB: ============== END OF LOAD BALANCING =============== 29784 LDB: =============== DONE WITH MIGRATION ================ 29784 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29784.3 LDB: Largest compute 130 load 0.045207 is 15.1% of average load 0.299394 LDB: Average compute 0.010253 is 3.4% of average load 0.299394 LDB: TIME 29784.3 LOAD: AVG 0.299394 MAX 0.326816 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29784.3 LOAD: AVG 0.299394 MAX 0.326816 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29784.4 LOAD: AVG 0.299394 MAX 0.315736 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29784.4 LDB: =============== DONE WITH MIGRATION ================ 29784.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45979500 590.397 101.401 -181.704 101.401 1013.23 -212.914 -181.704 -212.914 771.63 GPRESSURE: 45979500 367.909 -66.1735 -150.512 -67.9436 1091.78 -326.575 -331.677 -407.439 917.517 PRESSAVG: 45979500 -9.19967 26.7883 -54.5654 26.7883 -5.42082 -21.3094 -54.5654 -21.3094 -7.66067 GPRESSAVG: 45979500 -10.365 27.3347 -52.3567 23.5998 -5.01837 -22.0952 -55.5731 -23.5322 -7.98161 TIMING: 45979500 CPU: 29785.4, 0.00846631/step Wall: 29785.4, 0.00846631/step, 9.45522 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45979500 1800.2976 10350.6345 6850.9587 83.6589 -68005.7700 -407.4669 0.0000 0.0000 22019.5594 -27308.1278 311.2176 -49327.6873 -27137.3143 310.4824 791.7514 792.4024 310646.7224 -7.4271 -7.7883 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 308.446 84.2463 -452.117 84.2463 684.712 377.998 -452.117 377.998 287.062 GPRESSURE: 45980000 289.257 12.1519 -540.239 36.3232 622.448 357.826 -299.43 204.864 392.996 PRESSAVG: 45980000 50.125 41.7414 -93.562 41.7414 -31.9173 6.26681 -93.562 6.26681 -29.5437 GPRESSAVG: 45980000 50.9141 41.9083 -93.1079 43.1846 -31.0177 5.23018 -94.3084 5.72863 -28.0488 TIMING: 45980000 CPU: 29789.7, 0.00850395/step Wall: 29789.7, 0.00850395/step, 9.49608 hours remaining, 3875.109375 MB of memory 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 1789.6022 10315.0907 6877.3183 85.6104 -67650.5062 -685.8806 0.0000 0.0000 22100.5503 -27168.2148 312.3623 -49268.7651 -26991.0452 310.2882 426.7398 434.9004 310287.3215 -3.7787 -2.7175 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45980000 PRESSURE: 45980500 -124.066 -516.112 -170.312 -516.112 9.25381 -54.5262 -170.312 -54.5262 -788.236 GPRESSURE: 45980500 -51.7165 -511.791 -54.1415 -373.269 -82.7911 -181.182 -105.919 -58.7468 -619.493 PRESSAVG: 45980500 20.1973 38.8623 29.2355 38.8623 -49.1667 41.5065 29.2355 41.5065 23.3911 GPRESSAVG: 45980500 18.7892 40.9015 30.8808 37.8486 -48.8229 43.169 29.0344 41.6472 23.3832 TIMING: 45980500 CPU: 29793.9, 0.00849743/step Wall: 29793.9, 0.00849743/step, 9.48761 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45980500 1902.4203 10356.7632 6841.0861 79.4185 -67689.2960 -470.0743 0.0000 0.0000 21948.3014 -27031.3809 310.2104 -48979.6823 -26869.5373 311.3797 -301.0162 -251.3334 311868.8885 -1.8594 -2.2168 LDB: ============= START OF LOAD BALANCING ============== 29797.6 LDB: ============== END OF LOAD BALANCING =============== 29797.6 LDB: =============== DONE WITH MIGRATION ================ 29797.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29797.9 LDB: Largest compute 130 load 0.044095 is 14.7% of average load 0.300694 LDB: Average compute 0.010269 is 3.4% of average load 0.300694 LDB: TIME 29797.9 LOAD: AVG 0.300694 MAX 0.331811 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29797.9 LOAD: AVG 0.300694 MAX 0.331811 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29797.9 LOAD: AVG 0.300694 MAX 0.31714 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29797.9 LDB: =============== DONE WITH MIGRATION ================ 29797.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45981000 310.886 245.556 -183.761 245.556 342.842 67.3888 -183.761 67.3888 405.663 GPRESSURE: 45981000 260.608 268.157 -94.7738 94.1089 550.011 27.635 -360.194 235.764 348.734 PRESSAVG: 45981000 -37.1728 31.7648 -23.9265 31.7648 -46.5858 -6.40839 -23.9265 -6.40839 2.75675 GPRESSAVG: 45981000 -37.2956 32.1076 -25.6508 31.6471 -48.1478 -7.02228 -22.7911 -7.91979 3.07499 TIMING: 45981000 CPU: 29798.1, 0.00845641/step Wall: 29798.1, 0.00845641/step, 9.44064 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45981000 1883.5674 10342.3303 6876.8696 97.8257 -68036.6203 -377.8194 0.0000 0.0000 21928.3076 -27285.5392 309.9279 -49213.8468 -27121.2454 311.5980 353.1304 386.4511 309417.7550 -27.0006 -27.4561 PRESSURE: 45981500 327.123 141.023 -321.788 141.023 243.656 -16.8433 -321.788 -16.8433 281.383 GPRESSURE: 45981500 370.102 150.887 -228.171 -156.599 259.694 7.38331 -47.9254 91.5987 204.029 PRESSAVG: 45981500 1.78955 63.7671 -75.8743 63.7671 31.9388 -21.0606 -75.8743 -21.0606 -26.1529 GPRESSAVG: 45981500 2.15041 62.1299 -75.7063 64.2829 31.9661 -17.7775 -74.2685 -20.6993 -24.6986 TIMING: 45981500 CPU: 29802.4, 0.00848506/step Wall: 29802.4, 0.00848506/step, 9.47145 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45981500 1878.3367 10282.9910 6849.6504 87.4274 -67949.0943 -450.7587 0.0000 0.0000 22043.7044 -27257.7430 311.5588 -49301.4475 -27089.2979 310.0816 284.0538 277.9417 311835.7544 2.5251 3.1393 PRESSURE: 45982000 214.693 -167.194 -31.6404 -167.194 -126.525 -44.6319 -31.6404 -44.6319 97.8034 GPRESSURE: 45982000 252.448 -184.799 -46.458 -209.034 -233.458 -133.683 -33.9399 -17.1964 283.413 PRESSAVG: 45982000 59.9291 120.272 1.15675 120.272 -111.664 7.21777 1.15675 7.21777 0.298946 GPRESSAVG: 45982000 60.6089 120.228 1.82061 121.436 -109.732 6.71564 0.844028 4.077 -0.927042 TIMING: 45982000 CPU: 29806.6, 0.00851927/step Wall: 29806.6, 0.00851927/step, 9.50845 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45982000 1839.1216 10438.8518 6856.9004 88.3502 -67807.6813 -599.4864 0.0000 0.0000 21902.4255 -27281.5182 309.5620 -49183.9437 -27110.3730 310.7534 61.9905 100.8009 311450.1639 -17.1454 -16.6835 LDB: ============= START OF LOAD BALANCING ============== 29811.1 LDB: ============== END OF LOAD BALANCING =============== 29811.1 LDB: =============== DONE WITH MIGRATION ================ 29811.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29811.5 LDB: Largest compute 2942 load 0.041012 is 13.7% of average load 0.300201 LDB: Average compute 0.010247 is 3.4% of average load 0.300201 LDB: TIME 29811.5 LOAD: AVG 0.300201 MAX 0.327352 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29811.5 LOAD: AVG 0.300201 MAX 0.327352 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29811.5 LOAD: AVG 0.300201 MAX 0.316369 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29811.5 LDB: =============== DONE WITH MIGRATION ================ 29811.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45982500 20.0606 -46.0984 286.867 -46.0984 666.813 -286.414 286.867 -286.414 -17.0909 GPRESSURE: 45982500 185.062 -193.343 169.682 -13.2149 399.279 -190.785 253.515 -98.2188 75.1686 PRESSAVG: 45982500 -2.26122 91.16 -15.8901 91.16 37.5498 113.487 -15.8901 113.487 14.6323 GPRESSAVG: 45982500 -2.7909 90.4398 -17.8835 91.791 37.3278 114.714 -14.3003 114.821 16.0004 TIMING: 45982500 CPU: 29810.9, 0.00848946/step Wall: 29810.9, 0.00848946/step, 9.474 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45982500 1801.2159 10439.1598 6828.6886 89.4490 -67972.8411 -530.2920 0.0000 0.0000 22079.5973 -27265.0227 312.0661 -49344.6200 -27084.6326 310.8980 223.2609 219.8366 311513.1113 16.6403 16.8458 PRESSURE: 45983000 -537.753 102.807 147.751 102.807 -343.56 233.503 147.751 233.503 -313.784 GPRESSURE: 45983000 -508.577 41.1147 46.6058 203.525 -396.739 152.506 159.436 187.062 -247.401 PRESSAVG: 45983000 -39.841 61.7919 12.3155 61.7919 -1.02314 15.7542 12.3155 15.7542 -24.5006 GPRESSAVG: 45983000 -40.5842 63.9767 13.2234 58.928 -1.07784 13.7502 13.2307 17.0685 -24.1023 TIMING: 45983000 CPU: 29815.1, 0.00840161/step Wall: 29815.1, 0.00840161/step, 9.37479 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45983000 1836.5981 10370.6650 6859.7803 70.3027 -67587.7299 -779.6976 0.0000 0.0000 21962.2618 -27267.8196 310.4078 -49230.0814 -27092.9151 310.6986 -398.3660 -384.2385 311349.4174 -21.7882 -21.9214 PRESSURE: 45983500 -887.975 -66.8217 152.187 -66.8217 -873.258 63.5171 152.187 63.5171 -254.513 GPRESSURE: 45983500 -790.252 -141.218 238.909 15.9656 -805.094 82.8921 216.175 17.4084 -358.085 PRESSAVG: 45983500 -11.9268 48 -7.02348 48 -0.0107892 15.0095 -7.02348 15.0095 32.7588 GPRESSAVG: 45983500 -12.4678 46.0675 -8.24176 49.3354 0.817115 16.4509 -3.44217 15.1456 32.6579 TIMING: 45983500 CPU: 29819.3, 0.00842702/step Wall: 29819.3, 0.00842702/step, 9.40198 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45983500 1925.2930 10335.6361 6836.6688 76.5420 -67605.6063 -618.0921 0.0000 0.0000 22078.2413 -26971.3171 312.0470 -49049.5584 -26801.5798 312.0726 -671.9154 -651.1438 311476.8756 6.9404 7.0024 LDB: ============= START OF LOAD BALANCING ============== 29824.7 LDB: ============== END OF LOAD BALANCING =============== 29824.7 LDB: =============== DONE WITH MIGRATION ================ 29824.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29825 LDB: Largest compute 1114 load 0.040200 is 13.5% of average load 0.298265 LDB: Average compute 0.010219 is 3.4% of average load 0.298265 LDB: TIME 29825 LOAD: AVG 0.298265 MAX 0.326649 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29825 LOAD: AVG 0.298265 MAX 0.326649 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29825 LOAD: AVG 0.298265 MAX 0.314643 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29825 LDB: =============== DONE WITH MIGRATION ================ 29825 Info: useSync: 1 useProxySync: 0 PRESSURE: 45984000 -268.025 -59.9504 -220.247 -59.9504 191.229 -61.6575 -220.247 -61.6575 -343.232 GPRESSURE: 45984000 -292.575 -70.9224 -154.344 -118.786 181.86 -162.216 -71.5251 -2.91093 -281.706 PRESSAVG: 45984000 -10.3602 -64.0526 5.07941 -64.0526 25.0603 14.2645 5.07941 14.2645 0.504612 GPRESSAVG: 45984000 -12.9223 -61.2034 5.82222 -64.9854 25.4798 12.5203 4.05187 16.6636 -1.00824 TIMING: 45984000 CPU: 29823.6, 0.00851629/step Wall: 29823.6, 0.00851629/step, 9.5004 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45984000 1851.8389 10322.2110 6868.9496 71.9435 -67808.8980 -577.7523 0.0000 0.0000 21859.7992 -27411.9081 308.9596 -49271.7072 -27243.3683 310.6756 -140.0095 -130.8071 311198.5044 5.0683 3.8498 PRESSURE: 45984500 -176.881 -65.973 -223.032 -65.973 -60.6967 -23.4697 -223.032 -23.4697 548.36 GPRESSURE: 45984500 -255.742 3.39218 -280.634 -29.1516 46.4043 30.3904 -357.144 32.3178 538.969 PRESSAVG: 45984500 0.258895 -61.393 -1.8639 -61.393 42.2826 -12.1209 -1.8639 -12.1209 25.9335 GPRESSAVG: 45984500 0.864631 -60.0422 -2.82331 -59.5665 42.6222 -11.3906 -4.03566 -15.3673 25.6577 TIMING: 45984500 CPU: 29827.8, 0.00847134/step Wall: 29827.8, 0.00847134/step, 9.44908 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45984500 1859.2034 10286.5210 6889.2139 74.7454 -68029.6524 -468.4089 0.0000 0.0000 21695.0126 -27693.3651 306.6305 -49388.3777 -27527.4428 308.2158 103.5941 109.8770 310320.1536 22.8250 23.0482 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 337.733 262.338 351.054 262.338 387.636 172.93 351.054 172.93 298.776 GPRESSURE: 45985000 334.759 199.247 306.252 177.721 369.359 122.89 -36.3202 164.473 343.265 PRESSAVG: 45985000 -28.8663 8.05004 -30.3601 8.05004 19.7743 16.6257 -30.3601 16.6257 -32.2782 GPRESSAVG: 45985000 -27.8204 10.2271 -31.6647 9.35172 18.0391 16.4586 -29.3914 16.1593 -32.0957 TIMING: 45985000 CPU: 29832, 0.00848106/step Wall: 29832, 0.00848106/step, 9.45874 hours remaining, 3875.109375 MB of memory 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 1835.4064 10357.9232 6829.0629 74.3856 -67812.3020 -599.4260 0.0000 0.0000 21827.6381 -27487.3118 308.5050 -49314.9499 -27321.4070 307.8810 341.3816 349.1280 309914.7217 -13.7901 -13.9590 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45985000 PRESSURE: 45985500 -83.035 -38.5062 -85.92 -38.5062 -139.066 -92.8748 -85.92 -92.8748 389.926 GPRESSURE: 45985500 -30.5478 -104.649 -143.162 83.7877 29.9953 -260.51 39.1383 -85.6184 230.778 PRESSAVG: 45985500 -33.4847 43.1629 57.7962 43.1629 26.2458 40.3721 57.7962 40.3721 9.24859 GPRESSAVG: 45985500 -36.0812 43.557 58.0042 45.1815 27.5044 38.8589 57.0315 38.4485 8.68986 TIMING: 45985500 CPU: 29836.3, 0.00847666/step Wall: 29836.3, 0.00847665/step, 9.45265 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45985500 1871.5217 10316.7131 6793.7576 77.4871 -67770.8476 -606.4275 0.0000 0.0000 21862.2947 -27455.5009 308.9949 -49317.7956 -27285.3314 309.3909 55.9415 76.7420 311052.2148 0.6699 0.0377 LDB: ============= START OF LOAD BALANCING ============== 29838.2 LDB: ============== END OF LOAD BALANCING =============== 29838.2 LDB: =============== DONE WITH MIGRATION ================ 29838.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29838.6 LDB: Largest compute 2970 load 0.041361 is 13.8% of average load 0.299871 LDB: Average compute 0.010215 is 3.4% of average load 0.299871 LDB: TIME 29838.6 LOAD: AVG 0.299871 MAX 0.327904 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29838.6 LOAD: AVG 0.299871 MAX 0.327904 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29838.6 LOAD: AVG 0.299871 MAX 0.316237 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29838.6 LDB: =============== DONE WITH MIGRATION ================ 29838.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45986000 116.566 8.20321 -32.9935 8.20321 600.439 147.252 -32.9935 147.252 719.949 GPRESSURE: 45986000 115.772 -90.1977 -85.9577 81.9633 646.176 176.38 57.1426 101.357 755.898 PRESSAVG: 45986000 23.8371 -49.0391 -50.0296 -49.0391 -30.0206 -1.93788 -50.0296 -1.93788 25.4921 GPRESSAVG: 45986000 24.3439 -47.1119 -50.7222 -47.1578 -31.4639 -1.12954 -49.3094 -2.60837 23.7217 TIMING: 45986000 CPU: 29840.5, 0.00846789/step Wall: 29840.5, 0.00846789/step, 9.4417 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45986000 1821.9425 10279.3069 6834.2609 84.0967 -67779.7723 -471.2996 0.0000 0.0000 21692.5409 -27538.9241 306.5956 -49231.4650 -27367.4162 310.1224 478.9848 505.9486 310467.3821 6.4362 5.5339 PRESSURE: 45986500 55.1196 104.764 -67.1912 104.764 -70.8901 126.123 -67.1912 126.123 -368.299 GPRESSURE: 45986500 34.1053 -26.5367 61.9838 61.1032 -16.2497 268.089 -137.302 11.9231 -393.097 PRESSAVG: 45986500 25.4599 -90.6738 -28.4127 -90.6738 -13.1944 -26.5682 -28.4127 -26.5682 -10.0729 GPRESSAVG: 45986500 25.3044 -91.6646 -27.9233 -91.2894 -13.074 -26.2224 -29.461 -27.0318 -8.72601 TIMING: 45986500 CPU: 29844.8, 0.00850009/step Wall: 29844.8, 0.00850009/step, 9.47642 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45986500 1830.5392 10255.1242 6801.5611 83.0345 -67684.1310 -843.8488 0.0000 0.0000 21899.7824 -27657.9384 309.5247 -49557.7208 -27482.5237 309.3039 -128.0231 -125.0805 310264.7718 0.7309 1.1681 PRESSURE: 45987000 357.579 -190.402 416.694 -190.402 252.962 -194.74 416.694 -194.74 -311.162 GPRESSURE: 45987000 357.847 -67.407 347.217 -262.696 411.087 -306.023 71.925 -173.02 -420.494 PRESSAVG: 45987000 -50.7949 -28.5523 1.62596 -28.5523 26.9525 -44.7636 1.62596 -44.7636 -20.8247 GPRESSAVG: 45987000 -51.7823 -29.4389 1.17769 -27.7698 26.2819 -45.3758 -1.58861 -45.0846 -20.0209 TIMING: 45987000 CPU: 29849, 0.00848631/step Wall: 29849, 0.00848631/step, 9.45988 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45987000 1842.2857 10340.4620 6828.5020 88.8139 -67965.3181 -566.0251 0.0000 0.0000 22021.1520 -27410.1275 311.2401 -49431.2795 -27230.7331 310.2877 99.7930 116.1468 310480.8529 -14.8890 -15.1738 LDB: ============= START OF LOAD BALANCING ============== 29851.8 LDB: ============== END OF LOAD BALANCING =============== 29851.8 LDB: =============== DONE WITH MIGRATION ================ 29851.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29852.2 LDB: Largest compute 2939 load 0.045542 is 15.2% of average load 0.300580 LDB: Average compute 0.010283 is 3.4% of average load 0.300580 LDB: TIME 29852.2 LOAD: AVG 0.30058 MAX 0.326855 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29852.2 LOAD: AVG 0.30058 MAX 0.326855 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29852.2 LOAD: AVG 0.30058 MAX 0.317099 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29852.2 LDB: =============== DONE WITH MIGRATION ================ 29852.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45987500 -195.785 165.619 -32.9403 165.619 -486.301 137.673 -32.9403 137.673 -210.441 GPRESSURE: 45987500 -147.004 129.829 -52.6887 33.9419 -527.51 356.395 28.3795 42.0872 -181.168 PRESSAVG: 45987500 -78.2664 -59.7246 0.173619 -59.7246 -7.18833 -37.3015 0.173619 -37.3015 8.25923 GPRESSAVG: 45987500 -78.8505 -58.8043 -0.494174 -58.0486 -7.37761 -36.3269 1.1909 -36.0896 9.05479 TIMING: 45987500 CPU: 29853.3, 0.00851037/step Wall: 29853.3, 0.00851037/step, 9.48551 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45987500 1866.4946 10377.1031 6861.3878 77.7598 -67802.8920 -747.8075 0.0000 0.0000 22026.4278 -27341.5265 311.3147 -49367.9543 -27163.0263 310.1074 -297.5092 -285.2272 311170.5772 -25.7318 -25.7245 PRESSURE: 45988000 -505.737 -67.9814 -519.17 -67.9814 -242.156 -259.267 -519.17 -259.267 -648.11 GPRESSURE: 45988000 -592.368 -22.6401 -518.311 -28.0019 -216.65 -251.17 -208.172 -137.193 -452.086 PRESSAVG: 45988000 -52.2772 8.79318 18.4479 8.79318 73.4477 11.058 18.4479 11.058 31.2532 GPRESSAVG: 45988000 -52.4154 8.91323 17.9053 9.00753 70.8929 11.6273 19.4138 12.5714 32.1728 TIMING: 45988000 CPU: 29857.5, 0.00843667/step Wall: 29857.5, 0.00843667/step, 9.4022 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45988000 1930.4896 10359.8618 6869.1150 82.9768 -67645.3123 -902.9925 0.0000 0.0000 22041.8901 -27263.9714 311.5332 -49305.8615 -27091.3584 310.7565 -465.3342 -420.3680 310712.2612 17.4746 16.8834 PRESSURE: 45988500 -383.15 79.6225 -200.559 79.6225 408.292 130.816 -200.559 130.816 186.68 GPRESSURE: 45988500 -305.954 52.4959 -190.859 96.5849 615.104 234.385 -259.115 200.792 -13.6178 PRESSAVG: 45988500 -183.778 -18.2203 -16.3983 -18.2203 88.8333 45.8383 -16.3983 45.8383 -25.6545 GPRESSAVG: 45988500 -181.657 -19.0786 -14.6162 -17.4243 88.8303 47.1236 -15.528 44.3739 -25.0449 TIMING: 45988500 CPU: 29861.7, 0.00845647/step Wall: 29861.7, 0.00845647/step, 9.4231 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45988500 1866.1484 10279.8587 6799.8844 76.2679 -67733.0005 -619.4721 0.0000 0.0000 21972.1359 -27358.1772 310.5473 -49330.3131 -27184.4011 309.8467 70.6070 98.5110 310942.3298 -40.1998 -39.2905 LDB: ============= START OF LOAD BALANCING ============== 29865.4 LDB: ============== END OF LOAD BALANCING =============== 29865.4 LDB: =============== DONE WITH MIGRATION ================ 29865.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29865.7 LDB: Largest compute 128 load 0.041373 is 13.8% of average load 0.300181 LDB: Average compute 0.010262 is 3.4% of average load 0.300181 LDB: TIME 29865.7 LOAD: AVG 0.300181 MAX 0.322118 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29865.7 LOAD: AVG 0.300181 MAX 0.322118 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29865.7 LOAD: AVG 0.300181 MAX 0.316201 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29865.7 LDB: =============== DONE WITH MIGRATION ================ 29865.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45989000 280.689 -213.841 124.882 -213.841 469.916 -482.655 124.882 -482.655 61.8414 GPRESSURE: 45989000 250.683 -62.6654 181.843 -115.426 545.03 -642.499 55.6761 -224.98 36.0185 PRESSAVG: 45989000 0.770419 -17.0868 -12.5748 -17.0868 24.976 -22.3773 -12.5748 -22.3773 -14.9509 GPRESSAVG: 45989000 0.53033 -18.427 -13.9363 -13.5329 21.3217 -21.4928 -13.261 -21.6051 -14.0686 TIMING: 45989000 CPU: 29865.9, 0.00844655/step Wall: 29865.9, 0.00844655/step, 9.41086 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45989000 1820.1443 10394.7168 6852.0987 74.0548 -67541.2587 -754.3748 0.0000 0.0000 21916.5819 -27238.0371 309.7621 -49154.6190 -27060.5295 309.7329 270.8156 277.2440 309804.8805 3.5985 2.5945 PRESSURE: 45989500 145.723 328.126 202.206 328.126 179.26 481.636 202.206 481.636 630.216 GPRESSURE: 45989500 208.131 257.971 155.607 81.4382 260.216 516.939 307.917 544.379 581.23 PRESSAVG: 45989500 -5.34793 -52.2854 -20.4148 -52.2854 -3.39754 -13.6638 -20.4148 -13.6638 10.289 GPRESSAVG: 45989500 -4.12216 -49.8722 -19.1518 -51.2946 -5.03942 -11.0749 -20.2619 -13.5836 8.95886 TIMING: 45989500 CPU: 29870.1, 0.0084002/step Wall: 29870.1, 0.0084002/step, 9.35806 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45989500 1791.8940 10295.2773 6850.7430 86.3895 -67694.8517 -692.9760 0.0000 0.0000 22073.1588 -27290.3650 311.9751 -49363.5238 -27122.5769 309.8975 318.3995 349.8589 310541.7405 0.5145 -0.0676 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 -312.494 -82.3491 -69.1351 -82.3491 89.5133 -116.986 -69.1351 -116.986 207.954 GPRESSURE: 45990000 -239.602 60.9726 -88.2057 30.2476 181.176 -298.26 -212.298 -144.267 112.863 PRESSAVG: 45990000 -65.4982 -32.279 -41.9856 -32.279 30.2207 4.80451 -41.9856 4.80451 -4.63225 GPRESSAVG: 45990000 -66.9384 -34.417 -42.4884 -32.824 28.3422 3.44842 -42.1653 7.76864 -3.50599 TIMING: 45990000 CPU: 29874.4, 0.00847085/step Wall: 29874.4, 0.00847085/step, 9.43558 hours remaining, 3875.109375 MB of memory 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 1847.5327 10337.5662 6860.1139 82.2561 -67710.3988 -660.0270 0.0000 0.0000 22035.9162 -27207.0407 311.4488 -49242.9570 -27028.9587 310.0837 -5.0090 18.1456 311790.0370 -13.3032 -14.0341 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45990000 LDB: ============= START OF LOAD BALANCING ============== 29878.9 LDB: ============== END OF LOAD BALANCING =============== 29878.9 LDB: =============== DONE WITH MIGRATION ================ 29878.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29879.2 LDB: Largest compute 2970 load 0.041769 is 14.0% of average load 0.299107 LDB: Average compute 0.010218 is 3.4% of average load 0.299107 LDB: TIME 29879.2 LOAD: AVG 0.299107 MAX 0.32198 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29879.2 LOAD: AVG 0.299107 MAX 0.32198 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29879.2 LOAD: AVG 0.299107 MAX 0.315085 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29879.2 LDB: =============== DONE WITH MIGRATION ================ 29879.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45990500 -5.63765 307.646 285.284 307.646 -109.635 536.296 285.284 536.296 120.753 GPRESSURE: 45990500 -74.0966 290.661 164.279 367.595 -21.9249 645.588 -33.4307 495.887 193.787 PRESSAVG: 45990500 -7.59282 -47.4881 -39.7668 -47.4881 -50.0348 71.8581 -39.7668 71.8581 30.3146 GPRESSAVG: 45990500 -8.16691 -47.6844 -41.5743 -47.5138 -47.8019 71.2256 -38.3403 70.9075 29.5947 TIMING: 45990500 CPU: 29878.6, 0.0085195/step Wall: 29878.6, 0.0085195/step, 9.48859 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45990500 1862.1799 10383.1228 6888.7047 86.9358 -67959.1870 -351.2700 0.0000 0.0000 21887.0828 -27202.4310 309.3452 -49089.5139 -27029.9325 310.6037 1.8265 32.5885 311643.2428 -9.1043 -8.7913 PRESSURE: 45991000 510.102 219.695 293.237 219.695 83.9992 -185.099 293.237 -185.099 296.038 GPRESSURE: 45991000 528.215 382.679 294.771 176.166 32.2665 -213.611 255.743 -193.886 354.727 PRESSAVG: 45991000 53.517 -49.5672 54.8446 -49.5672 -26.2997 13.8271 54.8446 13.8271 8.98942 GPRESSAVG: 45991000 51.6645 -50.2785 55.9586 -50.0417 -28.1904 13.0888 55.3918 13.9467 10.5383 TIMING: 45991000 CPU: 29882.8, 0.00843165/step Wall: 29882.8, 0.00843165/step, 9.38958 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45991000 1817.8209 10393.2383 6814.4659 80.4090 -67877.8595 -538.7467 0.0000 0.0000 21877.4377 -27433.2343 309.2089 -49310.6720 -27274.3392 310.2384 296.7129 305.0693 311070.4094 12.0689 11.3375 PRESSURE: 45991500 64.6972 401.124 1.14513 401.124 -150.149 -160.586 1.14513 -160.586 -184.752 GPRESSURE: 45991500 105.937 371.947 -77.8913 314.027 -94.8231 -162.299 88.6158 -101.386 -209.557 PRESSAVG: 45991500 11.7818 -32.094 -0.10522 -32.094 -35.9918 23.6204 -0.10522 23.6204 27.1681 GPRESSAVG: 45991500 12.0721 -33.0524 0.209899 -31.2683 -36.0226 21.1963 -0.433288 26.9001 25.6998 TIMING: 45991500 CPU: 29887, 0.00842445/step Wall: 29887, 0.00842444/step, 9.38038 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45991500 1851.8943 10259.8364 6821.7394 81.6070 -67805.3231 -559.7928 0.0000 0.0000 21905.0989 -27444.9399 309.5998 -49350.0388 -27263.8817 309.4476 -90.0680 -66.1478 310507.4185 0.9860 0.5831 LDB: ============= START OF LOAD BALANCING ============== 29892.4 LDB: ============== END OF LOAD BALANCING =============== 29892.4 LDB: =============== DONE WITH MIGRATION ================ 29892.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29892.7 LDB: Largest compute 1150 load 0.041881 is 14.0% of average load 0.299578 LDB: Average compute 0.010247 is 3.4% of average load 0.299578 LDB: TIME 29892.7 LOAD: AVG 0.299578 MAX 0.32245 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29892.7 LOAD: AVG 0.299578 MAX 0.32245 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29892.7 LOAD: AVG 0.299578 MAX 0.316019 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29892.7 LDB: =============== DONE WITH MIGRATION ================ 29892.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45992000 201.384 -291.225 -245.333 -291.225 175.111 230.546 -245.333 230.546 -161.393 GPRESSURE: 45992000 289.851 -267.17 -122.248 -258.271 178.616 129.176 -299.996 -38.8895 -135.53 PRESSAVG: 45992000 -21.5072 -37.1523 -51.3656 -37.1523 22.5409 5.70375 -51.3656 5.70375 -4.18495 GPRESSAVG: 45992000 -23.3481 -37.9207 -52.7163 -38.3773 21.6645 5.098 -52.7421 4.79568 -3.49159 TIMING: 45992000 CPU: 29891.3, 0.00846617/step Wall: 29891.3, 0.00846617/step, 9.42567 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45992000 1816.7424 10422.8745 6809.2757 87.4124 -67898.5103 -581.8130 0.0000 0.0000 22048.7070 -27295.3113 311.6295 -49344.0183 -27127.1040 310.3519 71.7006 110.9791 309989.8818 -1.0504 -1.7251 PRESSURE: 45992500 -53.0259 -150.817 450.999 -150.817 -181.626 12.4591 450.999 12.4591 66.8207 GPRESSURE: 45992500 -128.007 -50.4312 348.994 75.9865 -138.953 130.19 339.049 -50.2774 149.756 PRESSAVG: 45992500 -7.97152 -45.0863 -11.7085 -45.0863 42.2047 -17.0294 -11.7085 -17.0294 20.2738 GPRESSAVG: 45992500 -8.26815 -43.5409 -9.19151 -44.7304 41.8912 -14.8749 -14.4841 -16.7016 20.3284 TIMING: 45992500 CPU: 29895.5, 0.0084026/step Wall: 29895.5, 0.0084026/step, 9.35373 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45992500 1843.7266 10491.7847 6895.6201 92.6881 -68205.4498 -437.2355 0.0000 0.0000 22083.2162 -27235.6496 312.1173 -49318.8658 -27058.6101 311.4065 -55.9436 -39.0682 309759.0909 18.1690 17.9838 PRESSURE: 45993000 -108.712 123.171 158.206 123.171 -141.283 -155.109 158.206 -155.109 -285.342 GPRESSURE: 45993000 -167.972 112.556 -157.028 16.158 -95.3805 -219.405 142.908 -196.172 -172.668 PRESSAVG: 45993000 -9.54176 -44.1164 23.582 -44.1164 -27.5138 -9.99281 23.582 -9.99281 -8.82991 GPRESSAVG: 45993000 -9.82091 -43.8445 22.8586 -44.5485 -27.4762 -10.2882 23.7773 -10.5591 -7.82969 TIMING: 45993000 CPU: 29899.7, 0.00842885/step Wall: 29899.7, 0.00842885/step, 9.38178 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45993000 1883.0175 10245.7800 6920.4527 82.4185 -67670.3917 -607.3161 0.0000 0.0000 21695.3413 -27450.6979 306.6352 -49146.0392 -27278.8435 310.7802 -178.4454 -145.3401 311269.4459 -15.2951 -15.0423 PRESSURE: 45993500 -4.08659 158.991 135.274 158.991 -395.302 -143.979 135.274 -143.979 -350.757 GPRESSURE: 45993500 -64.6186 -53.0154 183.906 204.472 -281.534 -181.011 320.248 73.9706 -290.597 PRESSAVG: 45993500 51.5788 -60.4853 4.12246 -60.4853 -13.8697 -5.13249 4.12246 -5.13249 18.1754 GPRESSAVG: 45993500 50.2978 -62.1803 5.77067 -61.1159 -12.7924 -5.77185 6.40251 -5.62624 17.5717 TIMING: 45993500 CPU: 29903.9, 0.00845623/step Wall: 29903.9, 0.00845623/step, 9.41108 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45993500 1867.0682 10349.6298 6881.1820 74.7309 -67700.2541 -707.0155 0.0000 0.0000 21978.3816 -27256.2771 310.6356 -49234.6587 -27078.3628 309.7653 -250.0484 -212.2499 311576.9344 18.6282 18.3590 LDB: ============= START OF LOAD BALANCING ============== 29905.9 LDB: ============== END OF LOAD BALANCING =============== 29905.9 LDB: =============== DONE WITH MIGRATION ================ 29905.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29906.2 LDB: Largest compute 3191 load 0.042708 is 14.3% of average load 0.299413 LDB: Average compute 0.010236 is 3.4% of average load 0.299413 LDB: TIME 29906.2 LOAD: AVG 0.299413 MAX 0.319272 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29906.2 LOAD: AVG 0.299413 MAX 0.319272 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29906.2 LOAD: AVG 0.299413 MAX 0.31552 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29906.2 LDB: =============== DONE WITH MIGRATION ================ 29906.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45994000 -215.23 -8.79159 -207.814 -8.79159 -112.921 -41.7178 -207.814 -41.7178 274.54 GPRESSURE: 45994000 -213.861 -4.63644 -214.063 172.602 -101.858 -157.411 -30.0167 188.257 374.626 PRESSAVG: 45994000 -47.6922 -60.372 -39.0922 -60.372 38.4199 17.7012 -39.0922 17.7012 -2.80771 GPRESSAVG: 45994000 -46.6552 -58.6989 -38.7877 -61.1616 38.6135 20.0724 -38.3757 19.0228 -3.29158 TIMING: 45994000 CPU: 29908.2, 0.00849829/step Wall: 29908.2, 0.00849829/step, 9.45671 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45994000 1893.6573 10334.8055 6881.1958 76.7322 -68016.9020 -505.1258 0.0000 0.0000 21923.0329 -27412.6041 309.8533 -49335.6369 -27241.0152 310.3184 -17.8703 19.6354 310608.1905 -4.0267 -3.7778 PRESSURE: 45994500 -263.653 -366.389 -144.13 -366.389 -9.73951 195.594 -144.13 195.594 -536.171 GPRESSURE: 45994500 -339.46 -364.936 -119.963 -384.446 -67.5008 114.676 -68.8431 89.4605 -333.548 PRESSAVG: 45994500 18.3773 -0.969823 5.51494 -0.969823 44.8349 -48.5983 5.51494 -48.5983 3.04839 GPRESSAVG: 45994500 17.5061 -0.810072 4.04554 -3.44196 45.5806 -50.2285 5.72639 -48.3226 2.94637 TIMING: 45994500 CPU: 29912.4, 0.00851133/step Wall: 29912.4, 0.00851133/step, 9.47003 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45994500 1824.6544 10392.4105 6862.0108 82.2986 -67765.0161 -712.3076 0.0000 0.0000 22045.3021 -27270.6473 311.5814 -49315.9494 -27083.6268 309.7099 -269.8544 -246.8364 311010.3691 22.0868 22.0110 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 338.292 82.9574 119.649 82.9574 -232.968 64.25 119.649 64.25 156.153 GPRESSURE: 45995000 515.044 66.5997 152.175 65.6242 -279.165 74.8141 233.674 -18.7992 87.2083 PRESSAVG: 45995000 -22.0783 -17.2036 15.6465 -17.2036 4.0274 7.11474 15.6465 7.11474 -7.31432 GPRESSAVG: 45995000 -20.5783 -15.6749 17.2752 -17.4335 6.46059 6.85016 14.1271 7.17327 -8.61044 TIMING: 45995000 CPU: 29916.8, 0.00882998/step Wall: 29916.8, 0.00882998/step, 9.82336 hours remaining, 3875.109375 MB of memory 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 1801.6252 10350.8947 6944.8052 81.0421 -67830.6476 -516.8423 0.0000 0.0000 21966.3816 -27202.7411 310.4660 -49169.1227 -27032.8714 309.7935 87.1589 107.6958 310369.8124 -8.4551 -7.5760 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45995000 LDB: ============= START OF LOAD BALANCING ============== 29919.7 LDB: ============== END OF LOAD BALANCING =============== 29919.7 LDB: =============== DONE WITH MIGRATION ================ 29919.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29920 LDB: Largest compute 3191 load 0.041304 is 13.8% of average load 0.300152 LDB: Average compute 0.010235 is 3.4% of average load 0.300152 LDB: TIME 29920 LOAD: AVG 0.300152 MAX 0.334279 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29920 LOAD: AVG 0.300152 MAX 0.334279 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29920 LOAD: AVG 0.300152 MAX 0.316541 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29920 LDB: =============== DONE WITH MIGRATION ================ 29920 Info: useSync: 1 useProxySync: 0 PRESSURE: 45995500 456.664 -195.977 -174.989 -195.977 6.1926 81.6108 -174.989 81.6108 -75.029 GPRESSURE: 45995500 426.235 -103.103 -121.301 -214.303 3.87601 105.785 -86.0625 82.0211 60.9139 PRESSAVG: 45995500 19.8695 -32.656 13.5329 -32.656 53.3852 -72.3371 13.5329 -72.3371 12.8737 GPRESSAVG: 45995500 20.0202 -31.6884 12.8692 -33.3019 53.125 -72.2033 12.3328 -73.4814 13.5049 TIMING: 45995500 CPU: 29921.1, 0.00851883/step Wall: 29921.1, 0.00851883/step, 9.47602 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45995500 1843.5433 10160.7550 6893.7785 85.2700 -67906.7775 -497.6368 0.0000 0.0000 21868.4386 -27552.6289 309.0817 -49421.0675 -27390.2266 309.2929 129.2758 163.6749 310350.9472 28.7095 28.8834 PRESSURE: 45996000 192.452 148.26 -176.577 148.26 267.942 -242.305 -176.577 -242.305 66.7775 GPRESSURE: 45996000 173.039 245.509 130.669 -89.4328 323.327 -160.941 -386.649 -182.021 110.132 PRESSAVG: 45996000 -70.5492 -72.2978 27.514 -72.2978 38.7539 -54.2962 27.514 -54.2962 -6.10688 GPRESSAVG: 45996000 -70.4908 -73.0808 29.3973 -70.6977 40.3359 -56.2811 28.0874 -52.6552 -5.35451 TIMING: 45996000 CPU: 29925.4, 0.00860447/step Wall: 29925.4, 0.00860447/step, 9.57009 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45996000 1840.0338 10184.0211 6856.9204 92.1485 -67755.4927 -488.3319 0.0000 0.0000 21970.5550 -27300.1458 310.5250 -49270.7008 -27116.2276 309.2387 175.7238 202.1660 311527.3177 -12.6341 -11.8365 PRESSURE: 45996500 -345.131 -43.2223 -237.641 -43.2223 -349.288 32.5024 -237.641 32.5024 90.8074 GPRESSURE: 45996500 -271.298 221.185 -404.786 -7.5557 -325.056 -13.801 -182.143 -28.3774 87.5348 PRESSAVG: 45996500 3.84679 33.4207 -55.0093 33.4207 19.7848 -34.1902 -55.0093 -34.1902 47.5343 GPRESSAVG: 45996500 3.48847 33.6678 -58.0889 32.5133 18.9186 -35.3308 -57.6042 -33.6182 47.8986 TIMING: 45996500 CPU: 29929.7, 0.00851126/step Wall: 29929.7, 0.00851125/step, 9.46522 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45996500 1821.0551 10475.1944 6887.2320 77.6219 -67756.0466 -566.6985 0.0000 0.0000 21958.0160 -27103.6257 310.3477 -49061.6418 -26935.5433 309.3313 -201.2037 -169.6064 311451.2899 23.7220 23.4352 LDB: ============= START OF LOAD BALANCING ============== 29933.3 LDB: ============== END OF LOAD BALANCING =============== 29933.3 LDB: =============== DONE WITH MIGRATION ================ 29933.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29933.7 LDB: Largest compute 3192 load 0.046578 is 15.5% of average load 0.300054 LDB: Average compute 0.010248 is 3.4% of average load 0.300054 LDB: TIME 29933.7 LOAD: AVG 0.300054 MAX 0.330694 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29933.7 LOAD: AVG 0.300054 MAX 0.330694 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29933.7 LOAD: AVG 0.300054 MAX 0.316464 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29933.7 LDB: =============== DONE WITH MIGRATION ================ 29933.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45997000 -92.2659 9.53583 297.628 9.53583 -461.143 -316.536 297.628 -316.536 -721.811 GPRESSURE: 45997000 -28.085 -43.5384 141.223 231.454 -423.427 -259.286 236.516 -324.805 -763.039 PRESSAVG: 45997000 -3.63686 -35.4693 7.1887 -35.4693 32.3553 -7.72397 7.1887 -7.72397 4.21942 GPRESSAVG: 45997000 -5.07129 -36.0891 7.43902 -34.0729 30.5354 -6.22992 7.79092 -6.89733 5.77153 TIMING: 45997000 CPU: 29933.9, 0.00850551/step Wall: 29933.9, 0.00850551/step, 9.45765 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45997000 1881.3950 10225.9047 6895.3563 76.9953 -68003.0452 -600.0098 0.0000 0.0000 22168.7776 -27354.6261 313.3266 -49523.4037 -27180.9967 310.4523 -425.0731 -404.8501 309729.9944 10.9793 10.4119 PRESSURE: 45997500 445.033 80.3829 -226 80.3829 114.327 -43.3549 -226 -43.3549 370.369 GPRESSURE: 45997500 439.466 -93.8861 -165.564 -47.2108 165.227 -76.2644 -277.651 -251.383 378.243 PRESSAVG: 45997500 37.9227 -23.9438 -2.07696 -23.9438 -42.7853 -104.864 -2.07696 -104.864 49.8265 GPRESSAVG: 45997500 37.9885 -24.71 -0.836873 -23.0026 -41.6736 -102.833 -1.55654 -102.921 49.1593 TIMING: 45997500 CPU: 29938.1, 0.00843088/step Wall: 29938.1, 0.00843088/step, 9.3735 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45997500 1838.9116 10369.3389 6811.8873 84.1700 -67814.6894 -594.4644 0.0000 0.0000 21787.1939 -27517.6522 307.9334 -49304.8461 -27350.6254 309.9296 309.9098 327.6455 309276.3447 14.9880 15.1581 PRESSURE: 45998000 -569.678 -274.746 135.197 -274.746 -221.397 -109.448 135.197 -109.448 1018.08 GPRESSURE: 45998000 -423.127 -304.349 114.171 -103.291 -362.6 -66.3528 181.431 -85.2887 1065.51 PRESSAVG: 45998000 15.2953 -50.1722 -23.9001 -50.1722 38.5754 -46.0899 -23.9001 -46.0899 2.42322 GPRESSAVG: 45998000 15.9226 -48.3838 -24.3781 -49.8429 38.7093 -44.9378 -22.838 -48.6145 -0.513203 TIMING: 45998000 CPU: 29942.3, 0.00841652/step Wall: 29942.3, 0.00841652/step, 9.35636 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45998000 1857.6931 10303.9219 6826.1882 77.1308 -68053.6637 -545.5761 0.0000 0.0000 21952.2769 -27582.0289 310.2666 -49534.3057 -27410.8037 308.9003 75.6686 93.2602 310891.1617 18.7646 18.0396 LDB: ============= START OF LOAD BALANCING ============== 29946.8 LDB: ============== END OF LOAD BALANCING =============== 29946.8 LDB: =============== DONE WITH MIGRATION ================ 29946.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29947.2 LDB: Largest compute 2970 load 0.041150 is 13.7% of average load 0.301240 LDB: Average compute 0.010294 is 3.4% of average load 0.301240 LDB: TIME 29947.2 LOAD: AVG 0.30124 MAX 0.327901 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29947.2 LOAD: AVG 0.30124 MAX 0.327901 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29947.2 LOAD: AVG 0.30124 MAX 0.317709 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29947.2 LDB: =============== DONE WITH MIGRATION ================ 29947.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45998500 -1153.3 23.284 -184.694 23.284 -231.305 -539.579 -184.694 -539.579 398.74 GPRESSURE: 45998500 -1100.16 -9.88215 -287.285 96.8683 -187.329 -472.361 -49.6295 -571.787 276.377 PRESSAVG: 45998500 0.554833 -14.6654 4.95448 -14.6654 14.6958 -4.57146 4.95448 -4.57146 -5.20072 GPRESSAVG: 45998500 0.160979 -16.5649 5.3889 -14.1835 16.3531 -3.82882 6.14141 -4.53299 -5.15875 TIMING: 45998500 CPU: 29946.6, 0.00842989/step Wall: 29946.6, 0.00842989/step, 9.37006 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45998500 1873.5447 10432.4325 6895.5211 96.4065 -67961.4643 -735.1484 0.0000 0.0000 21805.5032 -27593.2047 308.1922 -49398.7079 -27418.6626 309.4478 -328.6206 -337.0380 310910.6741 3.3500 3.7851 PRESSURE: 45999000 108.613 -110.617 494.723 -110.617 -227.897 59.456 494.723 59.456 180.383 GPRESSURE: 45999000 94.0066 -157.54 403.049 61.9383 -89.8506 -2.10549 241.584 159.597 186.474 PRESSAVG: 45999000 26.5734 -75.9203 -111.969 -75.9203 -13.3633 -52.0495 -111.969 -52.0495 -4.78486 GPRESSAVG: 45999000 27.1821 -74.2257 -111.206 -76.1772 -12.0782 -52.8014 -111.904 -52.255 -5.26494 TIMING: 45999000 CPU: 29950.8, 0.0084079/step Wall: 29950.8, 0.0084079/step, 9.34445 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45999000 1833.1011 10289.9483 6868.2963 88.4938 -67773.8308 -683.0327 0.0000 0.0000 21769.6268 -27607.3972 307.6851 -49377.0240 -27439.4537 308.8718 20.3662 63.5434 310401.1052 2.8084 3.2797 PRESSURE: 45999500 332.684 -150.605 132.576 -150.605 215.217 354.902 132.576 354.902 -491.203 GPRESSURE: 45999500 413.155 -192.592 259.078 -42.3583 105.748 278.299 212.908 300.168 -376.002 PRESSAVG: 45999500 45.2146 -22.8825 2.37378 -22.8825 -78.6538 -15.6714 2.37378 -15.6714 -29.5931 GPRESSAVG: 45999500 44.8047 -21.5942 1.5963 -22.0822 -78.061 -14.9582 2.12706 -12.5305 -30.3532 TIMING: 45999500 CPU: 29955, 0.00849949/step Wall: 29955, 0.00849949/step, 9.44506 hours remaining, 3875.109375 MB of memory in use. ENERGY: 45999500 1849.9092 10398.4968 6873.6686 83.6156 -68040.9059 -500.2836 0.0000 0.0000 21930.6016 -27404.8977 309.9603 -49335.4994 -27238.0234 309.2792 18.8994 47.6336 309656.9435 -21.0108 -21.2032 LDB: ============= START OF LOAD BALANCING ============== 29960.3 LDB: ============== END OF LOAD BALANCING =============== 29960.3 LDB: =============== DONE WITH MIGRATION ================ 29960.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29960.7 LDB: Largest compute 140 load 0.044987 is 15.0% of average load 0.300022 LDB: Average compute 0.010242 is 3.4% of average load 0.300022 LDB: TIME 29960.7 LOAD: AVG 0.300022 MAX 0.327096 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29960.7 LOAD: AVG 0.300022 MAX 0.327096 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29960.7 LOAD: AVG 0.300022 MAX 0.316142 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29960.7 LDB: =============== DONE WITH MIGRATION ================ 29960.7 Info: useSync: 1 useProxySync: 0 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: 46000000 -417.138 -16.1652 -187.528 -16.1652 -1000 208.414 -187.528 208.414 -788.402 GPRESSURE: 46000000 -494.86 -142.24 -137.294 6.92572 -951.827 197.93 -26.4728 222.993 -730.603 PRESSAVG: 46000000 -1.44722 25.2192 33.0598 25.2192 15.7693 -11.7384 33.0598 -11.7384 -12.9286 GPRESSAVG: 46000000 0.00800442 25.3912 31.5379 25.6893 15.5857 -13.1468 33.4465 -10.3751 -11.5674 TIMING: 46000000 CPU: 29959.3, 0.00854276/step Wall: 29959.3, 0.00854276/step, 9.49196 hours remaining, 3875.109375 MB of memory 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 1855.0464 10331.9235 6823.4126 83.6109 -67347.5358 -951.2204 0.0000 0.0000 21957.4935 -27247.2693 310.3404 -49204.7627 -27073.6905 310.5113 -735.1813 -725.7632 312205.3866 0.4645 1.3421 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000000 PRESSURE: 46000500 -209.122 186.42 -2.63039 186.42 -127.901 -213.32 -2.63039 -213.32 295.502 GPRESSURE: 46000500 -156.202 172.044 41.7125 -13.8863 -151.768 -249.516 -149.691 -264.049 321.741 PRESSAVG: 46000500 59.7232 -48.621 18.241 -48.621 -65.8295 28.0041 18.241 28.0041 8.9141 GPRESSAVG: 46000500 58.1442 -47.2033 19.7807 -49.0289 -66.6831 29.3605 19.4196 25.4064 8.92088 TIMING: 46000500 CPU: 29963.5, 0.00840691/step Wall: 29963.5, 0.00840691/step, 9.33985 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46000500 1847.8060 10367.7228 6829.6859 82.1216 -67748.7377 -607.6134 0.0000 0.0000 21975.7949 -27253.2200 310.5990 -49229.0148 -27085.8984 310.1077 -13.8402 4.5902 311155.9456 0.9359 0.1273 PRESSURE: 46001000 -49.0513 108.802 9.18246 108.802 -212.805 294.398 9.18246 294.398 371.087 GPRESSURE: 46001000 41.692 -63.3122 115.239 -96.5723 -61.5196 325.962 102.503 173.39 118.394 PRESSAVG: 46001000 58.193 15.389 69.3945 15.389 -94.7642 -27.8673 69.3945 -27.8673 -32.2462 GPRESSAVG: 46001000 58.5201 12.8854 69.5764 17.3461 -95.4255 -26.0831 68.6201 -25.8692 -33.0953 TIMING: 46001000 CPU: 29967.7, 0.00842182/step Wall: 29967.7, 0.00842182/step, 9.35524 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46001000 1894.8704 10365.3633 6859.7157 97.8470 -67557.1456 -710.3483 0.0000 0.0000 21850.6842 -27199.0134 308.8308 -49049.6976 -27023.4990 310.1269 36.4104 32.8556 311350.9870 -22.9391 -23.3336 PRESSURE: 46001500 106.837 218.336 144.77 218.336 391.573 184.734 144.77 184.734 104.434 GPRESSURE: 46001500 130.004 188.205 141.62 76.2025 547.002 -10.8646 79.488 324.824 -82.396 PRESSAVG: 46001500 -48.0805 29.0669 23.0398 29.0669 -13.0314 27.1391 23.0398 27.1391 -19.6344 GPRESSAVG: 46001500 -49.6447 29.9705 21.0489 26.0826 -12.2889 25.7739 24.9722 28.7925 -20.4457 TIMING: 46001500 CPU: 29971.9, 0.0084875/step Wall: 29971.9, 0.0084875/step, 9.42702 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46001500 1991.0228 10264.5659 6876.7120 89.6559 -67701.9953 -572.2517 0.0000 0.0000 22033.9106 -27018.3799 311.4204 -49052.2905 -26845.7331 309.9315 200.9478 198.2035 311013.1095 -26.9154 -27.4598 LDB: ============= START OF LOAD BALANCING ============== 29973.9 LDB: ============== END OF LOAD BALANCING =============== 29973.9 LDB: =============== DONE WITH MIGRATION ================ 29973.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29974.2 LDB: Largest compute 140 load 0.043918 is 14.6% of average load 0.300321 LDB: Average compute 0.010227 is 3.4% of average load 0.300321 LDB: TIME 29974.2 LOAD: AVG 0.300321 MAX 0.331154 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29974.2 LOAD: AVG 0.300321 MAX 0.331154 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29974.2 LOAD: AVG 0.300321 MAX 0.316688 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29974.3 LDB: =============== DONE WITH MIGRATION ================ 29974.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46002000 523.859 201.995 -214.304 201.995 517.329 65.3408 -214.304 65.3408 267.852 GPRESSURE: 46002000 526.408 131.006 -109.911 91.3388 665.265 -10.4855 -148.094 215.839 179.427 PRESSAVG: 46002000 -28.6293 29.164 -16.228 29.164 -39.274 49.7279 -16.228 49.7279 -28.547 GPRESSAVG: 46002000 -27.9606 27.0025 -15.3371 31.7327 -38.0009 49.5986 -15.5179 49.7112 -29.3823 TIMING: 46002000 CPU: 29976.2, 0.00844453/step Wall: 29976.2, 0.00844453/step, 9.37812 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46002000 1809.9050 10282.1471 6822.8023 78.3786 -67823.5825 -474.9670 0.0000 0.0000 22012.7206 -27292.5958 311.1209 -49305.3165 -27109.6768 310.9118 436.3467 457.0335 309554.2864 -32.1501 -31.7812 PRESSURE: 46002500 47.6716 -94.9784 229.378 -94.9784 418.351 -198.62 229.378 -198.62 600.989 GPRESSURE: 46002500 13.9703 -114.608 358.078 7.85725 417.478 -272.324 52.8959 -84.1353 564.649 PRESSAVG: 46002500 13.1687 -22.7865 -2.79489 -22.7865 -17.877 13.9918 -2.79489 13.9918 26.4233 GPRESSAVG: 46002500 14.085 -19.6176 -0.864604 -22.9741 -17.5266 14.6081 -4.20583 14.2699 26.8805 TIMING: 46002500 CPU: 29980.3, 0.00838172/step Wall: 29980.3, 0.00838172/step, 9.3072 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46002500 1908.5535 10389.7270 6918.7242 97.0781 -67762.6706 -654.7249 0.0000 0.0000 22069.9694 -27033.3432 311.9301 -49103.3127 -26861.7985 310.5009 355.6703 332.0323 309970.0745 7.2383 7.8129 PRESSURE: 46003000 422.571 -87.5971 52.6929 -87.5971 -133.368 432.256 52.6929 432.256 -12.3773 GPRESSURE: 46003000 449.338 115.242 74.9293 -103.845 41.8417 251.349 246.286 302.704 -180.482 PRESSAVG: 46003000 30.3881 -40.1265 9.0194 -40.1265 -54.8514 -64.6069 9.0194 -64.6069 48.4605 GPRESSAVG: 46003000 29.8205 -39.3508 10.0191 -40.941 -53.948 -66.4771 12.9617 -65.1535 46.047 TIMING: 46003000 CPU: 29984.5, 0.00836636/step Wall: 29984.5, 0.00836636/step, 9.28898 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46003000 1867.8132 10254.9027 6870.7755 79.3819 -67870.8328 -513.5083 0.0000 0.0000 22056.6803 -27254.7874 311.7422 -49311.4677 -27086.2266 311.3101 92.2756 103.5659 310995.6161 7.9991 7.3065 LDB: ============= START OF LOAD BALANCING ============== 29987.3 LDB: ============== END OF LOAD BALANCING =============== 29987.3 LDB: =============== DONE WITH MIGRATION ================ 29987.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29987.7 LDB: Largest compute 140 load 0.042584 is 14.2% of average load 0.299131 LDB: Average compute 0.010239 is 3.4% of average load 0.299131 LDB: TIME 29987.7 LOAD: AVG 0.299131 MAX 0.321625 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 29987.7 LOAD: AVG 0.299131 MAX 0.321625 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 29987.7 LOAD: AVG 0.299131 MAX 0.314885 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 29987.7 LDB: =============== DONE WITH MIGRATION ================ 29987.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46003500 -150.023 -83.0113 -194.13 -83.0113 28.9036 260.387 -194.13 260.387 159.33 GPRESSURE: 46003500 -104.589 66.2722 -131.692 13.7496 -159.677 137.977 -122.736 295.003 257.48 PRESSAVG: 46003500 62.6006 16.6674 25.1115 16.6674 -55.0088 -67.7759 25.1115 -67.7759 6.88707 GPRESSAVG: 46003500 62.9533 15.3192 22.8367 16.9141 -57.242 -68.2042 26.6088 -67.4099 9.40096 TIMING: 46003500 CPU: 29988.7, 0.00840109/step Wall: 29988.7, 0.00840109/step, 9.32638 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46003500 1867.6960 10289.1839 6882.0975 79.5279 -67649.9008 -676.2252 0.0000 0.0000 21815.6936 -27391.9270 308.3362 -49207.6206 -27216.1627 309.9655 12.7367 -2.2624 310917.6244 4.8263 5.0374 PRESSURE: 46004000 164.275 199.561 -807.226 199.561 -66.7709 -122.525 -807.226 -122.525 -247.986 GPRESSURE: 46004000 109.88 275.465 -796.097 206.46 52.8484 -190.391 -542.982 79.0786 -277.15 PRESSAVG: 46004000 45.0096 -36.1985 -14.2092 -36.1985 -111.1 -34.7488 -14.2092 -34.7488 -9.22795 GPRESSAVG: 46004000 43.69 -33.8986 -11.6925 -38.3053 -110.288 -36.0742 -12.8811 -35.4464 -7.8926 TIMING: 46004000 CPU: 29992.9, 0.00839305/step Wall: 29992.9, 0.00839305/step, 9.31628 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46004000 1768.3842 10163.3070 6842.0474 92.5089 -67591.3824 -814.1838 0.0000 0.0000 22045.5019 -27493.8167 311.5842 -49539.3187 -27312.0295 309.4498 -50.1607 -38.1406 311150.8400 -25.1061 -24.8302 PRESSURE: 46004500 463.069 55.8568 266.257 55.8568 -299.48 504.181 266.257 504.181 -137.534 GPRESSURE: 46004500 413.138 -17.1309 217.641 99.6955 -173.782 492.821 252.577 277.518 -156.089 PRESSAVG: 46004500 -31.18 -67.6661 5.28188 -67.6661 14.9593 -16.5764 5.28188 -16.5764 0.668988 GPRESSAVG: 46004500 -31.6464 -67.2606 4.4623 -67.2693 13.9019 -17.1848 4.3109 -18.8965 -0.305774 TIMING: 46004500 CPU: 29997.1, 0.00835115/step Wall: 29997.1, 0.00835115/step, 9.26862 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46004500 1851.2074 10403.2377 6849.9560 85.1210 -67942.1575 -666.3625 0.0000 0.0000 22057.5382 -27361.4597 311.7544 -49418.9979 -27186.7446 309.0914 8.6849 27.7553 309222.2440 -5.1839 -6.0167 LDB: ============= START OF LOAD BALANCING ============== 30000.8 LDB: ============== END OF LOAD BALANCING =============== 30000.8 LDB: =============== DONE WITH MIGRATION ================ 30000.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30001.1 LDB: Largest compute 2939 load 0.041982 is 13.9% of average load 0.302259 LDB: Average compute 0.010321 is 3.4% of average load 0.302259 LDB: TIME 30001.1 LOAD: AVG 0.302259 MAX 0.327052 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30001.1 LOAD: AVG 0.302259 MAX 0.327052 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30001.1 LOAD: AVG 0.302259 MAX 0.318654 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30001.1 LDB: =============== DONE WITH MIGRATION ================ 30001.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46005000 WRITING COORDINATES TO RESTART FILE AT STEP 46005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46005000 560.766 -290.159 95.2783 -290.159 418.814 -21.2145 95.2783 -21.2145 235.209 GPRESSURE: 46005000 612.57 -228.057 161.046 -49.264 357.87 -41.4301 56.3898 -67.8545 235.937 PRESSAVG: 46005000 30.0378 -34.4374 -11.9664 -34.4374 45.2324 -31.2585 -11.9664 -31.2585 -27.0073 GPRESSAVG: 46005000 28.5178 -33.6418 -14.0033 -33.3542 45.513 -32.0358 -11.9773 -29.1301 -27.2545 TIMING: 46005000 CPU: 30001.3, 0.00849052/step Wall: 30001.3, 0.00849052/step, 9.42212 hours remaining, 3875.109375 MB of memory 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 1825.8016 10363.2703 6848.4761 84.1666 -67801.9370 -611.0843 0.0000 0.0000 21774.1115 -27517.1951 307.7485 -49291.3067 -27341.6375 310.2375 404.9297 402.1256 310196.4499 16.0876 15.5921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46005000 PRESSURE: 46005500 -282.15 -164.388 -255.183 -164.388 -185.946 -188.175 -255.183 -188.175 286.049 GPRESSURE: 46005500 -186.888 71.0858 -152.134 -141.868 -185.315 -178.351 -328.726 42.9701 274.1 PRESSAVG: 46005500 -22.1778 -73.0205 -18.4734 -73.0205 26.4362 -47.0026 -18.4734 -47.0026 14.3075 GPRESSAVG: 46005500 -21.4411 -73.5449 -16.1108 -73.9125 24.9147 -47.4749 -16.7951 -48.3972 14.6511 TIMING: 46005500 CPU: 30005.6, 0.00842505/step Wall: 30005.6, 0.00842505/step, 9.3483 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46005500 1894.1786 10339.4676 6906.2801 87.2920 -68032.7299 -596.8907 0.0000 0.0000 21724.5217 -27677.8805 307.0476 -49402.4022 -27511.4439 309.0196 -60.6825 -32.7011 310208.6347 6.1886 6.0416 PRESSURE: 46006000 189.709 -25.4958 406.565 -25.4958 359.446 -368.85 406.565 -368.85 -221.192 GPRESSURE: 46006000 53.6189 36.4158 487.322 -29.1947 337.668 -405.402 415.963 -252.15 -46.6514 PRESSAVG: 46006000 -31.3874 -37.5343 26.5985 -37.5343 24.2791 16.5651 26.5985 16.5651 10.292 GPRESSAVG: 46006000 -31.5928 -36.1568 25.487 -38.6144 22.3496 14.959 26.9417 14.8195 11.3908 TIMING: 46006000 CPU: 30009.8, 0.00844071/step Wall: 30009.8, 0.00844071/step, 9.3645 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46006000 1857.8588 10420.7593 6839.3851 85.5342 -67954.4586 -672.9504 0.0000 0.0000 22004.9828 -27418.8887 311.0116 -49423.8716 -27250.3262 309.2190 109.3207 114.8785 310607.8352 1.0613 0.7159 LDB: ============= START OF LOAD BALANCING ============== 30014.3 LDB: ============== END OF LOAD BALANCING =============== 30014.3 LDB: =============== DONE WITH MIGRATION ================ 30014.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30014.6 LDB: Largest compute 2970 load 0.045042 is 15.0% of average load 0.299882 LDB: Average compute 0.010246 is 3.4% of average load 0.299882 LDB: TIME 30014.6 LOAD: AVG 0.299882 MAX 0.320847 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30014.6 LOAD: AVG 0.299882 MAX 0.320847 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30014.6 LOAD: AVG 0.299882 MAX 0.316104 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30014.6 LDB: =============== DONE WITH MIGRATION ================ 30014.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46006500 118.008 -567.343 -77.0644 -567.343 310.62 52.0534 -77.0644 52.0534 -184.992 GPRESSURE: 46006500 109.973 -456.471 -286.311 -543.613 225.744 -14.0178 -103.612 327.6 -50.4991 PRESSAVG: 46006500 -2.76097 -81.8056 49.5687 -81.8056 -29.6379 -33.9482 49.5687 -33.9482 16.4522 GPRESSAVG: 46006500 -2.64033 -82.563 50.3018 -80.9066 -28.5153 -34.7704 52.0931 -32.61 14.9641 TIMING: 46006500 CPU: 30014, 0.00843087/step Wall: 30014, 0.00843087/step, 9.35242 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46006500 1877.1148 10320.7181 6911.3987 88.2460 -67792.8153 -545.3437 0.0000 0.0000 21848.3871 -27292.2943 308.7983 -49140.6814 -27125.8727 310.1252 81.2121 95.0727 310430.0878 -5.3155 -5.3972 PRESSURE: 46007000 219.324 94.7019 250.539 94.7019 494.535 -109.652 250.539 -109.652 -259.592 GPRESSURE: 46007000 333.583 162.337 450.128 -67.5373 394.508 -134.344 121.312 -130.515 -196.421 PRESSAVG: 46007000 41.7877 -29.837 51.7583 -29.837 32.5555 -24.7165 51.7583 -24.7165 5.56787 GPRESSAVG: 46007000 38.8975 -30.0831 52.54 -32.1566 32.2725 -23.3735 52.1906 -22.6465 7.33264 TIMING: 46007000 CPU: 30018.2, 0.00842883/step Wall: 30018.2, 0.00842883/step, 9.34898 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46007000 1852.7995 10272.1600 6857.6694 85.4250 -67685.7056 -661.3300 0.0000 0.0000 21984.6295 -27294.3522 310.7239 -49278.9817 -27123.8408 310.6329 151.4226 177.2234 309503.0734 26.6370 26.1675 PRESSURE: 46007500 317.442 336.257 11.9156 336.257 590.567 355.935 11.9156 355.935 -474.526 GPRESSURE: 46007500 295.782 254.251 -42.3292 227.119 506.754 460.187 -7.43469 323.678 -262.698 PRESSAVG: 46007500 -11.8731 -40.9318 53.6814 -40.9318 49.0179 -18.2272 53.6814 -18.2272 -7.59714 GPRESSAVG: 46007500 -11.3312 -40.3956 54.3306 -39.2871 47.1939 -17.7526 50.4932 -19.8655 -8.2743 TIMING: 46007500 CPU: 30022.5, 0.0085008/step Wall: 30022.5, 0.00850081/step, 9.42763 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46007500 1860.4706 10270.3085 6873.3607 89.6146 -67725.6830 -707.9610 0.0000 0.0000 21879.6477 -27460.2418 309.2401 -49339.8896 -27294.7364 309.7124 144.4944 179.9461 309250.5081 9.8492 9.1962 LDB: ============= START OF LOAD BALANCING ============== 30027.8 LDB: ============== END OF LOAD BALANCING =============== 30027.8 LDB: =============== DONE WITH MIGRATION ================ 30027.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30028.1 LDB: Largest compute 2970 load 0.042923 is 14.3% of average load 0.299754 LDB: Average compute 0.010239 is 3.4% of average load 0.299754 LDB: TIME 30028.2 LOAD: AVG 0.299754 MAX 0.323361 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30028.2 LOAD: AVG 0.299754 MAX 0.323361 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30028.2 LOAD: AVG 0.299754 MAX 0.315848 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30028.2 LDB: =============== DONE WITH MIGRATION ================ 30028.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46008000 -179.483 13.5206 -315.685 13.5206 335.33 200.052 -315.685 200.052 814.004 GPRESSURE: 46008000 62.8445 -177.758 -164.899 -11.4246 296.713 75.1769 -339.436 376.431 643.259 PRESSAVG: 46008000 64.9278 -28.438 -9.60287 -28.438 -1.63448 19.4112 -9.60287 19.4112 -1.90014 GPRESSAVG: 46008000 64.3348 -27.9301 -9.54753 -27.6261 -1.47227 18.2704 -7.57311 22.1117 -1.82331 TIMING: 46008000 CPU: 30026.7, 0.00847734/step Wall: 30026.7, 0.00847734/step, 9.40042 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46008000 1867.3551 10390.1169 6836.3505 76.2244 -67942.0179 -470.4871 0.0000 0.0000 21846.2794 -27396.1788 308.7685 -49242.4582 -27221.6359 309.8857 323.2839 334.2721 310883.6931 20.4644 20.3464 PRESSURE: 46008500 -534.519 -131.914 202.636 -131.914 -150.318 -168.627 202.636 -168.627 257.863 GPRESSURE: 46008500 -490.751 -171.989 73.7411 -93.8237 -63.1376 -168.493 192.989 57.5781 124.062 PRESSAVG: 46008500 -83.8665 -31.2367 35.9959 -31.2367 82.899 63.1775 35.9959 63.1775 9.59824 GPRESSAVG: 46008500 -81.9366 -31.4477 34.9295 -31.0832 83.269 63.0262 38.22 62.5131 7.77439 TIMING: 46008500 CPU: 30030.9, 0.00842063/step Wall: 30030.9, 0.00842063/step, 9.33638 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46008500 1911.6388 10348.4887 6877.9400 87.1464 -67897.2811 -668.7783 0.0000 0.0000 21947.7524 -27393.0933 310.2027 -49340.8456 -27217.8461 310.1098 -142.3245 -143.2758 311455.8956 2.8769 3.0356 PRESSURE: 46009000 477.704 -75.7764 -19.5636 -75.7764 -276.012 356.1 -19.5636 356.1 -140.229 GPRESSURE: 46009000 379.094 -112.254 115.965 -71.4231 -264.096 290.649 -7.51624 129.554 -125.382 PRESSAVG: 46009000 -37.0765 24.8597 25.0435 24.8597 55.4 5.31172 25.0435 5.31172 -8.90883 GPRESSAVG: 46009000 -38.1607 23.9822 24.7096 25.0339 54.9728 5.94461 22.3705 5.04253 -7.54358 TIMING: 46009000 CPU: 30035.1, 0.00845322/step Wall: 30035.1, 0.00845322/step, 9.37134 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46009000 1870.9646 10339.8508 6825.4685 81.6995 -67773.5861 -728.1403 0.0000 0.0000 21926.2303 -27457.5126 309.8985 -49383.7430 -27279.8718 309.9717 20.4875 -3.4611 311348.7911 3.1382 3.0895 PRESSURE: 46009500 81.1054 -148.987 -227.973 -148.987 -193.924 -50.4294 -227.973 -50.4294 -663.14 GPRESSURE: 46009500 71.1028 -244.643 -238.007 -248.553 -249.611 110.741 -267.051 -1.35881 -542.767 PRESSAVG: 46009500 23.6529 -11.3167 -10.3596 -11.3167 -13.696 67.403 -10.3596 67.403 21.6204 GPRESSAVG: 46009500 24.3581 -11.0224 -10.1378 -9.86275 -14.0528 68.9578 -12.1051 66.4116 19.229 TIMING: 46009500 CPU: 30039.4, 0.00842937/step Wall: 30039.4, 0.00842937/step, 9.34372 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46009500 1859.8558 10300.6108 6838.5713 84.8018 -67716.0878 -767.4264 0.0000 0.0000 21962.1392 -27437.5354 310.4060 -49399.6745 -27259.8711 308.4447 -258.6528 -240.4251 310760.5402 10.5258 9.8447 LDB: ============= START OF LOAD BALANCING ============== 30041.3 LDB: ============== END OF LOAD BALANCING =============== 30041.3 LDB: =============== DONE WITH MIGRATION ================ 30041.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30041.7 LDB: Largest compute 3196 load 0.041906 is 14.0% of average load 0.300375 LDB: Average compute 0.010245 is 3.4% of average load 0.300375 LDB: TIME 30041.7 LOAD: AVG 0.300375 MAX 0.322846 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30041.7 LOAD: AVG 0.300375 MAX 0.322846 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30041.7 LOAD: AVG 0.300375 MAX 0.316604 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30041.7 LDB: =============== DONE WITH MIGRATION ================ 30041.7 Info: useSync: 1 useProxySync: 0 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 -215.573 79.7204 -8.27192 79.7204 80.417 56.5645 -8.27192 56.5645 324.361 GPRESSURE: 46010000 -168.154 247.612 -148.532 104.327 259.121 232.659 -39.7745 -3.66676 212.006 PRESSAVG: 46010000 -24.0062 -46.1136 20.0301 -46.1136 -24.4509 -1.72517 20.0301 -1.72517 10.7374 GPRESSAVG: 46010000 -22.7587 -48.2896 17.7302 -47.0845 -25.4675 -2.14016 19.4947 -0.860557 11.234 TIMING: 46010000 CPU: 30043.6, 0.0084736/step Wall: 30043.6, 0.0084736/step, 9.39157 hours remaining, 3875.109375 MB of memory 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 1884.2782 10273.0563 6874.6030 100.5670 -67776.1057 -620.0988 0.0000 0.0000 22134.5531 -27129.1469 312.8429 -49263.7000 -26958.2133 310.6227 63.0680 100.9914 310760.1814 -12.5732 -12.3307 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46010000 PRESSURE: 46010500 -328.782 -83.9832 392.102 -83.9832 -104.402 309.36 392.102 309.36 78.9005 GPRESSURE: 46010500 -388.469 -300.276 157.231 -62.3451 66.128 384.352 213.284 157.416 -6.14111 PRESSAVG: 46010500 -5.65058 22.1552 -70.3569 22.1552 3.15515 -15.4714 -70.3569 -15.4714 1.76176 GPRESSAVG: 46010500 -5.65217 21.5161 -71.7018 24.2255 3.36589 -15.534 -73.2423 -17.0691 0.460391 TIMING: 46010500 CPU: 30047.8, 0.0084826/step Wall: 30047.8, 0.0084826/step, 9.40037 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46010500 1861.2681 10337.5462 6854.0006 99.7548 -67514.4427 -754.4630 0.0000 0.0000 21958.6052 -27157.7308 310.3561 -49116.3360 -26989.2755 311.0204 -118.0945 -109.4942 311221.9623 -0.2446 -0.6086 PRESSURE: 46011000 -122.404 -339.68 -376.359 -339.68 -522.633 174.956 -376.359 174.956 -22.112 GPRESSURE: 46011000 -133.611 -396.158 -174.736 -426.284 -342.206 161.471 -299.35 26.2192 -113.294 PRESSAVG: 46011000 -8.18406 39.1357 -29.6604 39.1357 15.5342 34.7124 -29.6604 34.7124 -2.96768 GPRESSAVG: 46011000 -6.85599 41.4738 -29.7556 36.7165 15.4482 35.037 -28.6116 32.8895 -1.16976 TIMING: 46011000 CPU: 30052.1, 0.00845133/step Wall: 30052.1, 0.00845133/step, 9.36454 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46011000 1884.7657 10207.7612 6870.4816 81.9415 -67407.8117 -812.4062 0.0000 0.0000 22078.2327 -27097.0350 312.0469 -49175.2678 -26917.1105 310.7997 -222.3829 -196.3704 312491.1663 1.4608 2.4741 LDB: ============= START OF LOAD BALANCING ============== 30054.9 LDB: ============== END OF LOAD BALANCING =============== 30054.9 LDB: =============== DONE WITH MIGRATION ================ 30054.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30055.2 LDB: Largest compute 140 load 0.043879 is 14.6% of average load 0.299819 LDB: Average compute 0.010225 is 3.4% of average load 0.299819 LDB: TIME 30055.2 LOAD: AVG 0.299819 MAX 0.325487 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30055.2 LOAD: AVG 0.299819 MAX 0.325487 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30055.2 LOAD: AVG 0.299819 MAX 0.316283 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30055.2 LDB: =============== DONE WITH MIGRATION ================ 30055.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46011500 681.735 15.6348 -41.5841 15.6348 -291.569 -286 -41.5841 -286 578.143 GPRESSURE: 46011500 756.439 153.857 -168.037 -11.5628 -289.574 -276.089 33.4895 -317.913 563.358 PRESSAVG: 46011500 -19.2928 48.0487 67.5931 48.0487 -31.5426 -51.6254 67.5931 -51.6254 -26.9772 GPRESSAVG: 46011500 -17.9227 48.6915 67.5578 48.4653 -33.5064 -52.7841 70.5171 -50.7499 -24.2932 TIMING: 46011500 CPU: 30056.3, 0.00847592/step Wall: 30056.3, 0.00847592/step, 9.39062 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46011500 1848.1052 10328.9018 6835.5029 92.3427 -67719.5150 -594.0509 0.0000 0.0000 21908.6042 -27300.1090 309.6494 -49208.7132 -27132.7823 310.6415 322.7698 343.4078 311289.8574 -25.9375 -25.2408 PRESSURE: 46012000 -382.66 -130.544 236.027 -130.544 20.283 -48.1441 236.027 -48.1441 -161.995 GPRESSURE: 46012000 -175.219 -68.2797 319.927 -193.483 -42.2395 -93.7976 349.607 45.2064 -232.614 PRESSAVG: 46012000 70.3626 16.2169 45.1299 16.2169 36.7537 8.89833 45.1299 8.89833 6.01622 GPRESSAVG: 46012000 69.3768 16.0654 45.4985 15.8411 36.1175 8.03035 44.3248 9.24564 5.40524 TIMING: 46012000 CPU: 30060.5, 0.00843166/step Wall: 30060.5, 0.00843166/step, 9.3404 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46012000 1859.7293 10423.6487 6877.5684 83.9695 -67763.7377 -631.5484 0.0000 0.0000 21981.2146 -27169.1557 310.6756 -49150.3702 -26997.2859 310.5408 -174.7908 -150.0243 311283.1577 37.7108 36.9665 PRESSURE: 46012500 370.165 139.753 159.198 139.753 -36.1301 -276.308 159.198 -276.308 470.752 GPRESSURE: 46012500 276.575 274.198 265.561 41.5506 27.9996 -341.198 249.392 -262.809 575.819 PRESSAVG: 46012500 5.14792 26.1624 -27.2436 26.1624 22.7397 40.1553 -27.2436 40.1553 47.4697 GPRESSAVG: 46012500 6.51011 25.4794 -29.7027 25.2718 24.198 41.3973 -29.0491 33.7197 46.5807 TIMING: 46012500 CPU: 30064.7, 0.00847082/step Wall: 30064.7, 0.00847082/step, 9.38261 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46012500 1860.5839 10214.5096 6890.5740 93.3438 -67564.6625 -718.7637 0.0000 0.0000 21770.5796 -27453.8353 307.6986 -49224.4149 -27278.0674 310.6050 268.2625 293.4644 310155.2145 25.1191 25.7629 LDB: ============= START OF LOAD BALANCING ============== 30068.4 LDB: ============== END OF LOAD BALANCING =============== 30068.4 LDB: =============== DONE WITH MIGRATION ================ 30068.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30068.8 LDB: Largest compute 2970 load 0.044468 is 14.8% of average load 0.300194 LDB: Average compute 0.010269 is 3.4% of average load 0.300194 LDB: TIME 30068.8 LOAD: AVG 0.300194 MAX 0.322907 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30068.8 LOAD: AVG 0.300194 MAX 0.322907 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30068.8 LOAD: AVG 0.300194 MAX 0.316623 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30068.8 LDB: =============== DONE WITH MIGRATION ================ 30068.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46013000 -534.1 -323.969 -92.0668 -323.969 -204.807 -408.984 -92.0668 -408.984 826.218 GPRESSURE: 46013000 -492.1 -207.433 -97.3977 -204.854 -249.713 -413.757 -231.617 -231.298 888.07 PRESSAVG: 46013000 15.4875 -19.2714 53.7431 -19.2714 -16.8047 2.68972 53.7431 2.68972 20.0449 GPRESSAVG: 46013000 13.6803 -19.8286 55.3188 -17.3197 -17.1172 4.72873 53.2772 5.1545 20.9156 TIMING: 46013000 CPU: 30069, 0.00853561/step Wall: 30069, 0.00853561/step, 9.45319 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46013000 1841.4652 10279.7526 6826.8299 85.4008 -67624.6669 -707.7950 0.0000 0.0000 21815.8271 -27483.1863 308.3381 -49299.0134 -27310.1848 309.3842 29.1034 48.7525 311568.0121 6.2425 5.8262 PRESSURE: 46013500 -304.746 -3.23233 113.517 -3.23233 213.497 55.9179 113.517 55.9179 108.144 GPRESSURE: 46013500 27.7837 -228.948 201.687 -39.5363 97.5598 196.754 -54.2697 172.97 -44.9712 PRESSAVG: 46013500 -8.60277 -5.52853 2.90246 -5.52853 -11.2216 10.4798 2.90246 10.4798 -7.60392 GPRESSAVG: 46013500 -6.92023 -7.98417 3.28657 -5.21179 -11.4843 12.6613 2.19085 11.446 -8.35884 TIMING: 46013500 CPU: 30073.3, 0.0084954/step Wall: 30073.3, 0.0084954/step, 9.40748 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46013500 1861.4199 10192.7527 6844.0416 84.1397 -67901.7601 -626.0102 0.0000 0.0000 21913.0273 -27632.3892 309.7119 -49545.4165 -27459.4117 308.8917 5.6316 26.7908 310889.6444 -9.1428 -8.9211 PRESSURE: 46014000 -224.124 38.6859 -198.591 38.686 84.5521 -303.328 -198.591 -303.328 292.54 GPRESSURE: 46014000 -241.701 138.003 -116.237 165.662 113.547 -508.134 -100.258 -103.754 317.552 PRESSAVG: 46014000 10.8862 -1.24602 -27.5805 -1.24602 19.172 42.0591 -27.5805 42.0591 27.2498 GPRESSAVG: 46014000 10.7799 -1.00391 -26.1307 -1.9487 19.8909 42.1175 -27.6706 42.9171 26.9193 TIMING: 46014000 CPU: 30077.5, 0.00849141/step Wall: 30077.5, 0.00849141/step, 9.40188 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46014000 1839.9352 10335.7853 6882.5367 95.5364 -67842.6673 -583.5788 0.0000 0.0000 21900.4953 -27371.9573 309.5348 -49272.4526 -27192.0455 309.9172 50.9893 63.1323 311203.9853 19.1027 19.1967 LDB: ============= START OF LOAD BALANCING ============== 30082 LDB: ============== END OF LOAD BALANCING =============== 30082 LDB: =============== DONE WITH MIGRATION ================ 30082 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30082.3 LDB: Largest compute 2970 load 0.044132 is 14.7% of average load 0.299534 LDB: Average compute 0.010241 is 3.4% of average load 0.299534 LDB: TIME 30082.3 LOAD: AVG 0.299534 MAX 0.322252 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30082.3 LOAD: AVG 0.299534 MAX 0.322252 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30082.3 LOAD: AVG 0.299534 MAX 0.314864 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30082.4 LDB: =============== DONE WITH MIGRATION ================ 30082.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46014500 412.276 -200.377 141.366 -200.377 -227.733 154.232 141.366 154.232 -504.846 GPRESSURE: 46014500 570.706 -389.353 192.454 -282.17 -254.728 27.3556 95.1319 177.044 -579.888 PRESSAVG: 46014500 16.3175 50.5503 -7.07994 50.5503 -11.8062 -19.5727 -7.07994 -19.5727 -8.99331 GPRESSAVG: 46014500 15.2164 51.4705 -7.7152 49.5944 -12.8269 -20.7888 -6.13519 -19.9422 -7.16412 TIMING: 46014500 CPU: 30081.7, 0.00844392/step Wall: 30081.7, 0.00844392/step, 9.34813 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46014500 1868.8380 10242.6847 6862.5812 89.5937 -67753.7213 -716.4532 0.0000 0.0000 21901.5192 -27504.9577 309.5492 -49406.4769 -27332.8358 310.1561 -106.7677 -87.9698 311454.7861 -1.4940 -1.5916 WRITING COORDINATES TO DCD FILE AT STEP 46015000 WRITING COORDINATES TO RESTART FILE AT STEP 46015000 FINISHED WRITING RESTART COORDINATES PRESSURE: 46015000 423.045 -100.831 -363.155 -100.831 -247.15 -340.075 -363.155 -340.075 807.62 GPRESSURE: 46015000 438.087 -83.7987 -401.547 128.481 -189.885 -275.275 -555.845 -499.955 733.525 PRESSAVG: 46015000 -81.0607 7.69138 22.9983 7.69138 29.6173 -21.9191 22.9983 -21.9191 -14.9594 GPRESSAVG: 46015000 -81.2218 8.57431 23.3191 8.71347 29.1955 -21.3602 21.1917 -21.1242 -16.2941 TIMING: 46015000 CPU: 30086, 0.00844811/step Wall: 30086, 0.00844811/step, 9.35159 hours remaining, 3875.109375 MB of memory 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 1810.2826 10446.9654 6870.9039 90.2037 -67967.8202 -546.8586 0.0000 0.0000 21943.9325 -27352.3907 310.1487 -49296.3231 -27180.5435 308.9686 327.8382 327.2424 311010.7019 -22.1343 -22.7735 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46015000 WRITING VELOCITIES TO RESTART FILE AT STEP 46015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46015500 -116.271 -56.9904 -230.342 -56.9904 145.177 -392.179 -230.342 -392.179 70.9445 GPRESSURE: 46015500 26.0893 154.522 -297.266 -147.353 250.305 -306.918 -68.6059 -322.462 -19.361 PRESSAVG: 46015500 -82.0952 15.1692 65.4125 15.1692 26.5474 54.5296 65.4125 54.5296 -18.815 GPRESSAVG: 46015500 -80.5092 15.721 67.3387 15.1989 26.8748 51.7863 64.8266 54.1973 -17.9029 TIMING: 46015500 CPU: 30090.2, 0.00844458/step Wall: 30090.2, 0.00844458/step, 9.34651 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46015500 1885.6466 10237.5557 6863.8530 82.1454 -67814.2468 -608.2093 0.0000 0.0000 21976.9710 -27376.2844 310.6156 -49353.2554 -27198.8935 310.4203 33.2836 85.6777 311260.5757 -24.7876 -23.8458 LDB: ============= START OF LOAD BALANCING ============== 30095.5 LDB: ============== END OF LOAD BALANCING =============== 30095.5 LDB: =============== DONE WITH MIGRATION ================ 30095.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30095.9 LDB: Largest compute 145 load 0.043900 is 14.6% of average load 0.300905 LDB: Average compute 0.010248 is 3.4% of average load 0.300905 LDB: TIME 30095.9 LOAD: AVG 0.300905 MAX 0.329791 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30095.9 LOAD: AVG 0.300905 MAX 0.329791 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30095.9 LOAD: AVG 0.300905 MAX 0.317386 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30095.9 LDB: =============== DONE WITH MIGRATION ================ 30095.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46016000 -81.1356 -60.0966 -138.902 -60.0966 342.5 266.987 -138.902 266.987 -72.5744 GPRESSURE: 46016000 -28.0072 -111.231 -29.8294 -105.344 272.496 297.454 11.8527 124.257 -36.2685 PRESSAVG: 46016000 24.0832 14.7044 23.9058 14.7044 -28.0704 65.9759 23.9058 65.9759 -5.85359 GPRESSAVG: 46016000 23.8151 14.2559 22.4137 13.7061 -28.0356 67.3842 24.4317 65.5206 -5.42255 TIMING: 46016000 CPU: 30094.4, 0.00846424/step Wall: 30094.4, 0.00846423/step, 9.36709 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46016000 1865.2642 10325.7445 6838.2058 81.8232 -67832.0331 -707.0374 0.0000 0.0000 21960.7396 -27467.2932 310.3862 -49428.0328 -27294.1353 309.1962 62.9301 69.4066 310073.9758 -3.2803 -3.2144 PRESSURE: 46016500 -299.992 18.3261 -43.2913 18.3261 565.19 130.607 -43.2913 130.607 182.647 GPRESSURE: 46016500 -216.087 104.155 -8.82048 45.3686 529.799 89.2767 -276.337 103.161 190.148 PRESSAVG: 46016500 9.92541 10.0777 -51.6514 10.0777 34.7097 36.2572 -51.6514 36.2572 8.4028 GPRESSAVG: 46016500 10.5849 8.83568 -54.0542 10.7897 35.1257 35.2095 -53.7387 36.2081 7.7017 TIMING: 46016500 CPU: 30098.6, 0.00842898/step Wall: 30098.6, 0.00842898/step, 9.32691 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46016500 1848.8242 10317.4923 6914.1909 86.8967 -67657.4648 -710.7643 0.0000 0.0000 21708.2598 -27492.5652 306.8178 -49200.8251 -27330.3687 308.8766 149.2817 167.9534 310352.5029 17.6793 17.8041 PRESSURE: 46017000 -229.823 -19.54 -234.426 -19.54 149.845 201.691 -234.426 201.691 180.164 GPRESSURE: 46017000 -228.87 -95.5662 -264.404 -7.62841 221.281 116.256 -268.425 307.307 106.993 PRESSAVG: 46017000 -70.0122 -14.5008 -10.4991 -14.5008 71.1404 52.6417 -10.4991 52.6417 8.76627 GPRESSAVG: 46017000 -70.3564 -16.1126 -11.2778 -15.9748 70.9887 50.228 -11.0812 51.0823 8.41841 TIMING: 46017000 CPU: 30102.8, 0.00840739/step Wall: 30102.8, 0.00840739/step, 9.30185 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46017000 1922.0034 10324.0039 6824.8353 92.2112 -67839.8480 -409.4781 0.0000 0.0000 21895.1807 -27191.0916 309.4597 -49086.2722 -27023.9949 309.4153 33.3955 33.1346 309516.6222 3.2981 3.0169 PRESSURE: 46017500 -103.254 -253.577 116.386 -253.577 -97.3082 -241.601 116.386 -241.601 -89.914 GPRESSURE: 46017500 -92.0201 -237.822 97.1645 -181.499 -18.1519 -75.5107 282.962 -341.268 -87.8523 PRESSAVG: 46017500 -127.936 -12.3273 -7.81195 -12.3273 82.3976 48.5879 -7.81195 48.5879 14.2364 GPRESSAVG: 46017500 -126.426 -13.8615 -8.1508 -8.95374 82.9914 49.5491 -8.79719 46.0704 13.7984 TIMING: 46017500 CPU: 30107, 0.00841777/step Wall: 30107, 0.00841777/step, 9.31216 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46017500 1875.1240 10262.2980 6800.4007 90.9263 -67844.6351 -667.3665 0.0000 0.0000 21976.7573 -27506.4952 310.6126 -49483.2525 -27343.5599 309.6554 -96.8255 -66.0081 310349.4655 -10.4340 -9.8786 LDB: ============= START OF LOAD BALANCING ============== 30109 LDB: ============== END OF LOAD BALANCING =============== 30109 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30109 LDB: ============= START OF LOAD BALANCING ============== 30109.3 LDB: Largest compute 140 load 0.044253 is 14.7% of average load 0.301010 LDB: Average compute 0.010241 is 3.4% of average load 0.301010 LDB: TIME 30109.3 LOAD: AVG 0.30101 MAX 0.323545 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30109.3 LOAD: AVG 0.30101 MAX 0.323545 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30109.3 LOAD: AVG 0.30101 MAX 0.317547 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30109.4 LDB: =============== DONE WITH MIGRATION ================ 30109.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46018000 78.9529 82.5382 30.0051 82.5382 -198.716 -139.792 30.0051 -139.792 330.832 GPRESSURE: 46018000 235.443 251.035 -156.086 63.9534 -313.338 -99.8264 165.139 -278.763 410.336 PRESSAVG: 46018000 -17.3039 30.7432 62.6053 30.7432 53.7244 -11.9046 62.6053 -11.9046 -2.04714 GPRESSAVG: 46018000 -17.8233 30.5739 61.5617 29.4348 53.2386 -11.4824 62.5339 -13.5344 -1.987 TIMING: 46018000 CPU: 30111.2, 0.00842611/step Wall: 30111.2, 0.00842611/step, 9.32022 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46018000 1829.4793 10424.1429 6787.3127 90.0983 -67887.0111 -607.1107 0.0000 0.0000 22028.5010 -27334.5877 311.3440 -49363.0886 -27167.3939 309.5621 70.3564 110.8134 311066.1090 11.4578 11.1428 PRESSURE: 46018500 -255.514 -310.654 -79.3003 -310.654 56.474 163.292 -79.3003 163.292 -262.955 GPRESSURE: 46018500 -134.068 -247.06 -123.479 -87.0446 -7.90793 44.087 273.366 124.752 -291.162 PRESSAVG: 46018500 -37.5896 26.3309 -10.9687 26.3309 58.6401 -47.5869 -10.9687 -47.5869 1.66099 GPRESSAVG: 46018500 -38.2514 27.1461 -9.87287 24.5772 59.939 -48.5584 -13.322 -49.2829 1.13301 TIMING: 46018500 CPU: 30115.5, 0.00849453/step Wall: 30115.5, 0.00849453/step, 9.39471 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46018500 1867.9424 10408.1222 6874.9659 81.1833 -67681.9453 -557.6351 0.0000 0.0000 21824.7656 -27182.6010 308.4644 -49007.3666 -27010.4057 310.6168 -153.9983 -144.3792 312638.4888 7.5705 7.6069 PRESSURE: 46019000 -74.1258 -74.1189 370.198 -74.1189 390.308 363.512 370.198 363.512 271.582 GPRESSURE: 46019000 152.587 -25.5781 499.769 -111.934 209.085 208.467 280.53 270.773 265.146 PRESSAVG: 46019000 -27.4031 21.0862 22.7312 21.0862 37.0811 -20.7858 22.7312 -20.7858 -20.2016 GPRESSAVG: 46019000 -27.2707 21.0211 23.5949 21.4745 36.455 -20.9164 22.8393 -22.6662 -18.7237 TIMING: 46019000 CPU: 30119.7, 0.00846286/step Wall: 30119.7, 0.00846286/step, 9.35852 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46019000 1861.3340 10295.3435 6911.4498 86.1419 -67782.3373 -757.4644 0.0000 0.0000 22191.1584 -27194.3741 313.6429 -49385.5325 -27009.7434 311.3754 195.9215 208.9392 309688.6380 -3.5078 -3.1798 LDB: ============= START OF LOAD BALANCING ============== 30122.5 LDB: ============== END OF LOAD BALANCING =============== 30122.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30122.5 LDB: ============= START OF LOAD BALANCING ============== 30122.9 LDB: Largest compute 140 load 0.044232 is 14.7% of average load 0.299906 LDB: Average compute 0.010246 is 3.4% of average load 0.299906 LDB: TIME 30122.9 LOAD: AVG 0.299906 MAX 0.323076 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30122.9 LOAD: AVG 0.299906 MAX 0.323076 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30122.9 LOAD: AVG 0.299906 MAX 0.316341 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30122.9 LDB: =============== DONE WITH MIGRATION ================ 30122.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46019500 -682.797 13.0709 59.1338 13.0709 -785.066 -139.486 59.1338 -139.486 -511.906 GPRESSURE: 46019500 -676.308 -50.8636 -38.6783 63.9078 -890.55 -198.085 -36.1967 -383.245 -375.793 PRESSAVG: 46019500 -58.7013 36.9431 -17.6013 36.9431 7.76515 -11.1748 -17.6013 -11.1748 -20.81 GPRESSAVG: 46019500 -57.9265 32.4545 -16.5675 38.6546 8.74782 -10.2815 -16.7693 -11.8136 -21.9155 TIMING: 46019500 CPU: 30123.9, 0.00844498/step Wall: 30123.9, 0.00844498/step, 9.33757 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46019500 1912.6938 10305.6634 6840.0766 78.8112 -67737.7154 -630.2604 0.0000 0.0000 22134.9060 -27095.8247 312.8479 -49230.7307 -26934.0304 310.7124 -659.9232 -647.5506 312292.0812 -23.9154 -23.6981 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 364.455 -44.1416 -42.3392 -44.1416 17.4206 205.902 -42.3392 205.902 613.661 GPRESSURE: 46020000 170.41 -187.907 -139.521 -295.679 211.556 193.907 74.5029 52.9947 743.407 PRESSAVG: 46020000 -32.5453 35.5018 -54.6098 35.5018 -24.6516 9.41853 -54.6098 9.41853 0.667186 GPRESSAVG: 46020000 -31.7631 34.8125 -54.8754 38.6843 -23.4966 8.18259 -54.8623 9.96269 1.55764 TIMING: 46020000 CPU: 30128.2, 0.00846328/step Wall: 30128.2, 0.00846328/step, 9.35663 hours remaining, 3875.109375 MB of memory 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 1825.8193 10402.5806 6873.7576 85.0282 -67605.0731 -596.2649 0.0000 0.0000 21981.2196 -27032.9327 310.6757 -49014.1523 -26861.6225 311.6352 331.8455 375.1243 311290.8190 -18.8433 -17.9007 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46020000 PRESSURE: 46020500 24.1778 -31.7245 306.185 -31.7245 912.224 137.727 306.185 137.727 -384.803 GPRESSURE: 46020500 91.6513 184.458 214.482 -205.196 838.926 -68.3829 365.065 189.254 -316.014 PRESSAVG: 46020500 -67.954 57.234 -25.6722 57.234 23.1342 14.9565 -25.6722 14.9565 -26.6416 GPRESSAVG: 46020500 -68.7472 54.9785 -24.6696 57.906 23.5278 12.9819 -27.6976 16.4014 -25.5156 TIMING: 46020500 CPU: 30132.4, 0.00841087/step Wall: 30132.4, 0.00841086/step, 9.29751 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46020500 1869.6385 10445.4710 6841.6681 79.3684 -67726.6980 -472.4718 0.0000 0.0000 21939.8532 -27023.1706 310.0910 -48963.0238 -26849.3999 312.3784 183.8664 204.8545 311735.1100 -23.8205 -23.5783 LDB: ============= START OF LOAD BALANCING ============== 30136 LDB: ============== END OF LOAD BALANCING =============== 30136 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30136 LDB: ============= START OF LOAD BALANCING ============== 30136.4 LDB: Largest compute 586 load 0.045059 is 15.0% of average load 0.299437 LDB: Average compute 0.010229 is 3.4% of average load 0.299437 LDB: TIME 30136.4 LOAD: AVG 0.299437 MAX 0.322819 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30136.4 LOAD: AVG 0.299437 MAX 0.322819 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30136.4 LOAD: AVG 0.299437 MAX 0.315859 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30136.4 LDB: =============== DONE WITH MIGRATION ================ 30136.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46021000 528.499 -152.926 35.5559 -152.926 162.603 12.6428 35.5559 12.6428 226.586 GPRESSURE: 46021000 500.108 -4.60895 12.3838 62.1221 314.1 -92.6934 -83.9356 -122.798 111.486 PRESSAVG: 46021000 -63.6773 87.1066 30.8408 87.1066 68.8731 44.0026 30.8408 44.0026 -36.7768 GPRESSAVG: 46021000 -64.5802 88.6739 29.4016 86.3902 70.5828 45.7755 28.5544 45.2976 -36.8008 TIMING: 46021000 CPU: 30136.6, 0.00848641/step Wall: 30136.6, 0.00848641/step, 9.37984 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46021000 1869.0592 10380.6831 6893.0715 86.2605 -67844.7259 -561.7931 0.0000 0.0000 21859.3856 -27318.0592 308.9537 -49177.4448 -27147.0896 311.0370 305.8959 308.5646 309606.5362 -10.5270 -10.2661 PRESSURE: 46021500 228.048 -49.2803 -380.989 -49.2803 116.522 179.37 -380.989 179.37 -206.053 GPRESSURE: 46021500 222.246 -22.215 -152.665 -52.9757 167.817 204.796 -234.783 223.379 -249.458 PRESSAVG: 46021500 30.1788 61.7088 5.96889 61.7088 -47.4933 -2.38204 5.96889 -2.38204 16.918 GPRESSAVG: 46021500 30.3385 60.5399 7.25031 60.4477 -47.5782 0.0717876 7.33382 -4.70864 18.4229 TIMING: 46021500 CPU: 30140.8, 0.0084209/step Wall: 30140.8, 0.0084209/step, 9.30627 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46021500 1870.3135 10383.7992 6869.5585 63.9152 -67841.3512 -664.9495 0.0000 0.0000 21734.3410 -27584.3734 307.1864 -49318.7144 -27423.3270 308.9248 46.1723 46.8685 311106.9365 -0.1322 0.3944 PRESSURE: 46022000 -19.4779 -337.172 -249.451 -337.172 11.8618 238.43 -249.451 238.43 -1033.72 GPRESSURE: 46022000 -257.709 -88.0877 -308.535 -305.523 168.67 390.76 -439.456 196.754 -930.61 PRESSAVG: 46022000 -27.8999 0.219386 -109.349 0.219386 52.2322 76.6325 -109.349 76.6325 7.53095 GPRESSAVG: 46022000 -27.8152 0.549227 -109.894 -2.62586 51.6326 76.3533 -108.938 74.9682 6.1092 TIMING: 46022000 CPU: 30145, 0.00840247/step Wall: 30145, 0.00840247/step, 9.28473 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46022000 1900.2215 10390.7099 6888.4722 90.8051 -67551.2695 -640.9985 0.0000 0.0000 21895.1552 -27026.9041 309.4593 -48922.0593 -26869.1887 309.9002 -347.1104 -339.8832 310821.1670 10.6211 9.9755 LDB: ============= START OF LOAD BALANCING ============== 30149.5 LDB: ============== END OF LOAD BALANCING =============== 30149.5 LDB: =============== DONE WITH MIGRATION ================ 30149.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30149.9 LDB: Largest compute 2970 load 0.041940 is 14.0% of average load 0.299780 LDB: Average compute 0.010216 is 3.4% of average load 0.299780 LDB: TIME 30149.9 LOAD: AVG 0.29978 MAX 0.322833 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30149.9 LOAD: AVG 0.29978 MAX 0.322833 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30149.9 LOAD: AVG 0.29978 MAX 0.316109 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30149.9 LDB: =============== DONE WITH MIGRATION ================ 30149.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46022500 573.615 -141.625 401.456 -141.625 -72.0916 -62.1241 401.456 -62.1241 162.357 GPRESSURE: 46022500 418.06 -238.413 345.075 33.1592 55.9156 -319.81 435.484 -21.0167 228.728 PRESSAVG: 46022500 19.7765 9.7723 1.61846 9.7723 12.5234 2.0954 1.61846 2.0954 -40.3922 GPRESSAVG: 46022500 21.4984 8.44933 1.33038 9.2012 14.0533 1.60467 1.18366 1.82256 -39.9274 TIMING: 46022500 CPU: 30149.3, 0.00843183/step Wall: 30149.3, 0.00843183/step, 9.316 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46022500 1866.1957 10337.0350 6870.7573 78.1185 -67737.5999 -638.8051 0.0000 0.0000 21938.8454 -27285.4533 310.0768 -49224.2986 -27114.1908 311.3162 221.2933 234.2345 311364.7413 -2.6975 -1.4585 PRESSURE: 46023000 -414.699 -188.387 114.932 -188.387 -398.454 479.955 114.932 479.955 772.337 GPRESSURE: 46023000 -237.82 -116.416 -126.444 -236.162 -383.888 338.176 -5.31372 272.517 630.23 PRESSAVG: 46023000 56.5668 39.1954 22.4871 39.1954 -64.1006 2.00789 22.4871 2.00789 29.416 GPRESSAVG: 46023000 56.3205 40.6016 20.4174 36.8477 -63.6573 1.30616 23.0511 4.75547 29.974 TIMING: 46023000 CPU: 30153.5, 0.0084604/step Wall: 30153.5, 0.0084604/step, 9.34639 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46023000 1936.0433 10381.2862 6858.4543 86.5804 -68012.3118 -562.1036 0.0000 0.0000 21881.4052 -27430.6462 309.2650 -49312.0513 -27255.7439 309.8160 -13.6050 2.8405 310051.9605 7.2941 7.5458 PRESSURE: 46023500 -812.158 -195.589 -110.224 -195.589 -104.765 -78.8436 -110.224 -78.8436 -406.041 GPRESSURE: 46023500 -802.279 -167.67 32.2729 52.8452 -279.598 -30.5577 -190.244 72.0044 -170.653 PRESSAVG: 46023500 -50.0193 26.4803 19.1231 26.4803 63.8555 -27.885 19.1231 -27.885 -17.6168 GPRESSAVG: 46023500 -49.2544 25.6753 21.9557 26.835 63.5312 -28.0223 18.2514 -27.7279 -19.3278 TIMING: 46023500 CPU: 30157.7, 0.00839813/step Wall: 30157.7, 0.00839813/step, 9.27644 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46023500 1875.1122 10218.5350 6814.6911 87.2963 -67172.3109 -865.0066 0.0000 0.0000 21893.3416 -27148.3413 309.4337 -49041.6829 -26975.5252 310.4182 -440.9878 -417.5101 311449.2599 -1.2602 -1.6837 LDB: ============= START OF LOAD BALANCING ============== 30163 LDB: ============== END OF LOAD BALANCING =============== 30163 LDB: =============== DONE WITH MIGRATION ================ 30163 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30163.4 LDB: Largest compute 2865 load 0.040813 is 13.6% of average load 0.300170 LDB: Average compute 0.010213 is 3.4% of average load 0.300170 LDB: TIME 30163.4 LOAD: AVG 0.30017 MAX 0.324436 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30163.4 LOAD: AVG 0.30017 MAX 0.324436 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30163.4 LOAD: AVG 0.30017 MAX 0.316593 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30163.4 LDB: =============== DONE WITH MIGRATION ================ 30163.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46024000 -521.739 266.157 15.6922 266.157 -378.673 -53.5356 15.6922 -53.5356 17.0573 GPRESSURE: 46024000 -608.765 21.1948 55.4585 55.9725 -237.651 -67.2248 79.9018 85.3878 46.9123 PRESSAVG: 46024000 -69.6871 7.36572 -55.3436 7.36572 41.8957 31.409 -55.3436 31.409 8.47122 GPRESSAVG: 46024000 -70.9794 6.85461 -57.6937 7.67813 41.9982 32.4842 -56.2738 31.5944 8.64734 TIMING: 46024000 CPU: 30161.9, 0.00845252/step Wall: 30161.9, 0.00845252/step, 9.33534 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46024000 1872.7907 10362.4409 6858.7696 85.5235 -67728.5153 -629.6430 0.0000 0.0000 21816.2880 -27362.3457 308.3446 -49178.6336 -27183.5988 309.7743 -294.4514 -266.5011 311542.3008 -6.4401 -6.7780 PRESSURE: 46024500 -510.439 -22.487 -83.6576 -22.487 119.96 28.973 -83.6576 28.973 -398.939 GPRESSURE: 46024500 -580.766 -138.778 -265.918 -10.5824 192.398 144.463 -173.419 -74.4231 -380.678 PRESSAVG: 46024500 8.42835 15.5432 -87.7848 15.5432 4.89802 21.18 -87.7848 21.18 -7.90187 GPRESSAVG: 46024500 7.57205 16.7522 -83.487 17.1459 4.69023 22.4523 -88.0186 20.591 -4.21135 TIMING: 46024500 CPU: 30166.1, 0.00843623/step Wall: 30166.1, 0.00843623/step, 9.31617 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46024500 1919.0044 10299.7555 6899.8266 84.3207 -67660.3547 -852.5427 0.0000 0.0000 22165.8766 -27144.1136 313.2856 -49309.9902 -26975.4290 310.6766 -263.1392 -256.3486 310937.3402 1.8082 2.6836 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 506.358 210.033 141.584 210.033 352.117 317.828 141.584 317.828 44.5483 GPRESSURE: 46025000 379.334 215.588 35.0384 242.1 462.118 237.532 40.6219 204.384 195.078 PRESSAVG: 46025000 2.07609 -40.8062 -6.2024 -40.8062 -16.5929 48.8411 -6.2024 48.8411 -25.1264 GPRESSAVG: 46025000 3.10765 -42.2615 -7.79831 -40.7975 -15.5584 46.7902 -5.08937 49.6433 -25.3834 TIMING: 46025000 CPU: 30170.4, 0.00850906/step Wall: 30170.4, 0.00850906/step, 9.39542 hours remaining, 3875.109375 MB of memory 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 1882.5878 10391.4249 6866.7529 79.1896 -68155.3476 -315.3303 0.0000 0.0000 22032.8688 -27217.8540 311.4057 -49250.7228 -27045.9940 312.4274 301.0077 345.5098 309997.1774 -13.2144 -12.6114 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46025000 PRESSURE: 46025500 -83.0147 -417.303 387.604 -417.303 -71.9416 -159.937 387.604 -159.937 478.426 GPRESSURE: 46025500 -110.329 -329.855 364.785 -312.599 -2.02106 -206.381 338.854 -134.668 507.277 PRESSAVG: 46025500 -21.8207 8.10926 -20.8786 8.10926 9.24144 25.4314 -20.8786 25.4314 -35.5932 GPRESSAVG: 46025500 -22.3149 7.44362 -20.6988 7.65529 9.15867 25.2131 -21.1344 25.9211 -36.3452 TIMING: 46025500 CPU: 30174.6, 0.00842869/step Wall: 30174.6, 0.00842869/step, 9.30551 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46025500 1877.5288 10257.5993 6869.4820 87.1026 -67868.3575 -568.1022 0.0000 0.0000 21741.3318 -27603.4152 307.2852 -49344.7470 -27438.6867 309.1337 107.8231 131.6422 310211.8298 -16.0575 -16.5004 LDB: ============= START OF LOAD BALANCING ============== 30176.6 LDB: ============== END OF LOAD BALANCING =============== 30176.6 LDB: =============== DONE WITH MIGRATION ================ 30176.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30176.9 LDB: Largest compute 89 load 0.042041 is 14.0% of average load 0.299917 LDB: Average compute 0.010234 is 3.4% of average load 0.299917 LDB: TIME 30176.9 LOAD: AVG 0.299917 MAX 0.324859 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30176.9 LOAD: AVG 0.299917 MAX 0.324859 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30176.9 LOAD: AVG 0.299917 MAX 0.316229 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30176.9 LDB: =============== DONE WITH MIGRATION ================ 30176.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46026000 206.012 -173.282 -275.004 -173.282 192.664 -225.116 -275.004 -225.116 -562.295 GPRESSURE: 46026000 121.246 -157.053 -133.794 -335.961 176.822 -168.915 -393.8 -192.239 -414.081 PRESSAVG: 46026000 -22.3411 -28.6557 -12.1838 -28.6557 42.4745 -2.46294 -12.1838 -2.46294 -11.2855 GPRESSAVG: 46026000 -21.8077 -27.9315 -12.3814 -28.181 40.9972 -3.11531 -15.1107 -1.76883 -12.4108 TIMING: 46026000 CPU: 30178.8, 0.0084226/step Wall: 30178.8, 0.0084226/step, 9.29761 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46026000 1806.7065 10196.9367 6908.7743 89.3654 -67320.2313 -833.0259 0.0000 0.0000 21907.7364 -27243.7379 309.6371 -49151.4742 -27071.1183 309.2203 -54.5397 -38.6711 312724.5270 2.9493 2.2596 PRESSURE: 46026500 667.961 -168.539 48.0999 -168.539 317.65 -127.571 48.0999 -127.571 480.344 GPRESSURE: 46026500 750.556 -57.0414 25.4032 -174.436 494.148 -84.0797 59.3293 -49.8466 268.366 PRESSAVG: 46026500 -30.6155 -15.7456 -42.761 -15.7456 29.0168 -99.1241 -42.761 -99.1241 -20.8251 GPRESSAVG: 46026500 -30.694 -14.6067 -42.8224 -14.954 29.1316 -99.5372 -41.3589 -97.7691 -20.9764 TIMING: 46026500 CPU: 30183, 0.00843093/step Wall: 30183, 0.00843093/step, 9.30564 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46026500 1887.2228 10382.5149 6891.5342 70.1649 -67805.7561 -481.7953 0.0000 0.0000 22112.5274 -26943.5873 312.5316 -49056.1147 -26772.5190 310.2375 488.6517 504.3570 312208.2946 -7.4746 -7.5129 PRESSURE: 46027000 838.016 149.916 -167.561 149.916 103.826 -245.057 -167.561 -245.057 -330.251 GPRESSURE: 46027000 936.364 326.1 -55.7755 285.036 128.518 -245.008 -239.772 -175.796 -387.354 PRESSAVG: 46027000 59.8337 7.20593 -60.1312 7.20593 -77.231 -40.2862 -60.1312 -40.2862 4.18452 GPRESSAVG: 46027000 59.258 7.45806 -60.7284 9.11735 -76.9305 -40.4581 -59.147 -40.2767 4.66677 TIMING: 46027000 CPU: 30187.2, 0.00840928/step Wall: 30187.2, 0.00840928/step, 9.28057 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46027000 1861.7186 10438.3482 6880.0764 78.8009 -67812.5236 -317.0978 0.0000 0.0000 21997.8923 -26872.7851 310.9113 -48870.6773 -26703.3854 312.9106 203.8639 225.8429 312769.5230 -4.4042 -4.3353 LDB: ============= START OF LOAD BALANCING ============== 30190 LDB: ============== END OF LOAD BALANCING =============== 30190 LDB: =============== DONE WITH MIGRATION ================ 30190 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30190.4 LDB: Largest compute 2970 load 0.044964 is 15.0% of average load 0.300229 LDB: Average compute 0.010211 is 3.4% of average load 0.300229 LDB: TIME 30190.4 LOAD: AVG 0.300229 MAX 0.323233 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30190.4 LOAD: AVG 0.300229 MAX 0.323233 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30190.4 LOAD: AVG 0.300229 MAX 0.316468 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30190.4 LDB: =============== DONE WITH MIGRATION ================ 30190.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46027500 549.052 29.935 -127.06 29.935 -483.564 -47.7115 -127.06 -47.7115 125.251 GPRESSURE: 46027500 548.256 3.15105 -8.16903 -83.5488 -500.676 2.17899 -342.336 -187.432 197.824 PRESSAVG: 46027500 -8.73942 -20.4558 -48.5065 -20.4558 -33.6626 -3.00775 -48.5065 -3.00775 4.9276 GPRESSAVG: 46027500 -10.189 -19.1527 -47.4715 -21.0049 -32.3363 -1.33294 -47.3965 -4.47349 5.27261 TIMING: 46027500 CPU: 30191.4, 0.0084288/step Wall: 30191.4, 0.0084288/step, 9.30094 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46027500 1887.8802 10384.6739 6867.5364 88.7530 -67801.6382 -585.8089 0.0000 0.0000 21975.0321 -27183.5714 310.5882 -49158.6035 -27017.5716 312.3151 63.5797 81.8015 311845.0643 -12.4915 -12.4175 PRESSURE: 46028000 659.484 -412.185 23.7358 -412.185 136.868 -90.8652 23.7358 -90.8652 419.21 GPRESSURE: 46028000 553.623 -244.296 8.10504 -320.381 99.3186 -99.661 -16.6423 47.7665 566.985 PRESSAVG: 46028000 10.0797 55.3199 68.3233 55.3199 -0.17876 10.3745 68.3233 10.3745 -8.73815 GPRESSAVG: 46028000 12.392 56.7652 66.8611 56.8129 -1.53871 8.17829 67.9597 11.4011 -7.79692 TIMING: 46028000 CPU: 30195.7, 0.00849833/step Wall: 30195.7, 0.00849833/step, 9.37649 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46028000 1853.3623 10335.3662 6854.7277 85.2074 -67694.9884 -693.9240 0.0000 0.0000 22079.8313 -27180.4176 312.0694 -49260.2489 -27012.2744 310.6036 405.1874 406.6423 311224.3312 0.3876 1.0188 PRESSURE: 46028500 300.954 -84.6842 512.137 -84.6842 118.091 -94.1912 512.137 -94.1912 -485.213 GPRESSURE: 46028500 225.299 49.4806 467.528 -141.768 220.856 5.63303 611.895 -106.667 -425.63 PRESSAVG: 46028500 -22.9425 30.0376 -20.7747 30.0376 -18.2023 5.11219 -20.7747 5.11219 4.21173 GPRESSAVG: 46028500 -23.2272 32.1533 -22.3428 30.2168 -17.7824 6.26337 -19.2881 3.78828 3.78931 TIMING: 46028500 CPU: 30199.9, 0.0084045/step Wall: 30199.9, 0.0084045/step, 9.2718 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46028500 1872.0860 10304.5871 6868.5315 82.4946 -67965.1160 -470.2890 0.0000 0.0000 22070.6386 -27237.0672 311.9395 -49307.7058 -27062.4171 310.7572 -22.0561 6.8416 312101.3598 -12.3110 -12.4068 LDB: ============= START OF LOAD BALANCING ============== 30203.6 LDB: ============== END OF LOAD BALANCING =============== 30203.6 LDB: =============== DONE WITH MIGRATION ================ 30203.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30203.9 LDB: Largest compute 2970 load 0.042478 is 14.2% of average load 0.299743 LDB: Average compute 0.010239 is 3.4% of average load 0.299743 LDB: TIME 30203.9 LOAD: AVG 0.299743 MAX 0.32714 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30203.9 LOAD: AVG 0.299743 MAX 0.32714 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30203.9 LOAD: AVG 0.299743 MAX 0.316181 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30203.9 LDB: =============== DONE WITH MIGRATION ================ 30203.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46029000 133.897 -188.653 118.11 -188.653 9.07739 -113.269 118.11 -113.269 521.829 GPRESSURE: 46029000 89.5659 -113.49 151.506 -210.419 4.25391 -154.759 3.67896 -31.0781 581.576 PRESSAVG: 46029000 2.37908 -12.4809 21.4047 -12.4809 0.0500862 19.069 21.4047 19.069 13.7427 GPRESSAVG: 46029000 1.9447 -12.6781 23.2308 -9.51416 0.847631 18.301 22.347 18.0715 13.6798 TIMING: 46029000 CPU: 30204.1, 0.00844959/step Wall: 30204.1, 0.00844959/step, 9.32036 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46029000 1903.3565 10450.4495 6918.7637 87.2715 -67692.6525 -719.9897 0.0000 0.0000 21909.8891 -27142.9119 309.6675 -49052.8010 -26966.2549 311.3436 221.6011 225.1318 311968.5035 5.3906 5.4907 PRESSURE: 46029500 -294.038 -97.8655 -364.243 -97.8655 -391.776 302.669 -364.243 302.669 462.947 GPRESSURE: 46029500 -243.238 -23.3602 -216.757 -79.3019 -319.826 477.688 -395.304 223.729 362.56 PRESSAVG: 46029500 -6.56276 -31.9926 26.8304 -31.9926 4.80068 7.22556 26.8304 7.22556 -6.18678 GPRESSAVG: 46029500 -6.3029 -31.0485 26.8716 -31.0491 5.78229 8.07841 24.2343 8.02671 -5.87008 TIMING: 46029500 CPU: 30208.3, 0.00840477/step Wall: 30208.3, 0.00840477/step, 9.26977 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46029500 1820.3176 10321.6396 6830.0062 79.1313 -67688.1133 -751.0990 0.0000 0.0000 22085.0940 -27303.0235 312.1438 -49388.1175 -27120.7923 310.3435 -74.2889 -66.8346 312882.2031 -2.6496 -2.1302 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 -118.033 321.962 -289.143 321.962 691.507 -275.922 -289.143 -275.922 135.307 GPRESSURE: 46030000 -25.2814 438.338 -158.438 288.935 646.41 -81.6678 -172.544 -290.993 142.911 PRESSAVG: 46030000 10.7662 25.9615 -13.9005 25.9615 34.2999 43.6399 -13.9005 43.6399 -17.1294 GPRESSAVG: 46030000 11.5909 26.5123 -14.6957 26.0019 34.0451 45.6152 -13.1328 43.6695 -17.1303 TIMING: 46030000 CPU: 30212.5, 0.00844834/step Wall: 30212.5, 0.00844834/step, 9.31664 hours remaining, 3875.109375 MB of memory 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 1852.7279 10399.1391 6850.5002 76.1527 -68239.0535 -332.2433 0.0000 0.0000 21953.2954 -27439.4815 310.2810 -49392.7769 -27272.7586 308.7843 236.2603 254.6801 310799.3598 9.3122 9.5019 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46030000 LDB: ============= START OF LOAD BALANCING ============== 30217 LDB: ============== END OF LOAD BALANCING =============== 30217 LDB: =============== DONE WITH MIGRATION ================ 30217 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30217.4 LDB: Largest compute 89 load 0.043302 is 14.4% of average load 0.300406 LDB: Average compute 0.010252 is 3.4% of average load 0.300406 LDB: TIME 30217.4 LOAD: AVG 0.300406 MAX 0.326653 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30217.4 LOAD: AVG 0.300406 MAX 0.326653 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30217.4 LOAD: AVG 0.300406 MAX 0.316764 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30217.4 LDB: =============== DONE WITH MIGRATION ================ 30217.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46030500 -146.393 50.832 435.758 50.832 -117.435 -643.854 435.758 -643.854 495.183 GPRESSURE: 46030500 49.139 27.3387 422.737 15.0366 -32.6069 -807.263 215.714 -416.999 305.382 PRESSAVG: 46030500 21.3513 -69.0238 2.1363 -69.0238 7.09144 -21.8126 2.1363 -21.8126 -28.1673 GPRESSAVG: 46030500 19.7933 -67.4238 3.17964 -69.5984 8.37614 -23.4764 2.77457 -21.4597 -25.9006 TIMING: 46030500 CPU: 30216.8, 0.00846651/step Wall: 30216.8, 0.00846651/step, 9.3355 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46030500 1921.2129 10252.9613 6848.4399 75.0899 -67919.0121 -627.6702 0.0000 0.0000 21780.5563 -27668.4219 307.8396 -49448.9783 -27500.9317 309.0246 77.1180 107.3047 311114.8122 0.0918 0.7563 PRESSURE: 46031000 91.7812 -172.613 86.8438 -172.613 138.842 -548.007 86.8438 -548.007 -284.886 GPRESSURE: 46031000 123.35 -222.498 -64.6337 -27.74 290.051 -502.669 68.2959 -348.405 -363.492 PRESSAVG: 46031000 -57.7457 11.9928 62.7738 11.9928 -9.77331 -35.3416 62.7738 -35.3416 -6.01119 GPRESSAVG: 46031000 -56.8275 13.3751 63.8274 10.9077 -9.3991 -32.7939 63.4003 -35.9855 -5.62769 TIMING: 46031000 CPU: 30221, 0.00836925/step Wall: 30221, 0.00836925/step, 9.2271 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46031000 1901.4370 10184.6737 6854.9614 84.4172 -68101.7662 -502.5770 0.0000 0.0000 21866.7949 -27712.0590 309.0585 -49578.8539 -27541.1142 308.8723 -18.0877 16.6364 309978.4271 -24.5101 -23.9514 PRESSURE: 46031500 -343.295 -124.637 -153.914 -124.637 -13.2466 191.81 -153.914 191.81 460.127 GPRESSURE: 46031500 -192.943 -159.156 62.7401 -222.579 -67.6491 387.061 33.7628 89.8895 463.531 PRESSAVG: 46031500 -79.8079 6.93632 -9.24917 6.93632 55.1223 56.9424 -9.24917 56.9424 3.11043 GPRESSAVG: 46031500 -81.763 7.56579 -7.51243 4.56804 55.4811 56.3083 -8.76802 55.2844 1.7786 TIMING: 46031500 CPU: 30225.2, 0.00844451/step Wall: 30225.2, 0.00844451/step, 9.3089 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46031500 1867.2805 10446.4457 6868.7065 89.4077 -67862.0889 -684.5939 0.0000 0.0000 21793.6940 -27481.1483 308.0253 -49274.8423 -27315.2329 308.8715 34.5287 67.6460 309997.9924 -7.1917 -8.1678 LDB: ============= START OF LOAD BALANCING ============== 30230.5 LDB: ============== END OF LOAD BALANCING =============== 30230.5 LDB: =============== DONE WITH MIGRATION ================ 30230.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30230.9 LDB: Largest compute 89 load 0.044700 is 14.8% of average load 0.302682 LDB: Average compute 0.010321 is 3.4% of average load 0.302682 LDB: TIME 30230.9 LOAD: AVG 0.302682 MAX 0.324059 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30230.9 LOAD: AVG 0.302682 MAX 0.324059 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30230.9 LOAD: AVG 0.302682 MAX 0.318452 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30230.9 LDB: =============== DONE WITH MIGRATION ================ 30230.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46032000 439.227 280.342 -101.384 280.342 412.172 -95.5287 -101.384 -95.5287 -646.073 GPRESSURE: 46032000 441.656 316.041 -129.174 185.363 369.225 -61.4137 151.577 -227.301 -524.222 PRESSAVG: 46032000 -50.7558 6.94347 -13.6274 6.94347 69.7687 29.894 -13.6274 29.894 10.9884 GPRESSAVG: 46032000 -50.4864 7.9401 -14.0449 6.21048 70.7783 27.9084 -15.2181 33.5641 13.0928 TIMING: 46032000 CPU: 30229.4, 0.00849271/step Wall: 30229.4, 0.00849271/step, 9.36085 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46032000 1895.7377 10422.4211 6870.9461 75.6761 -68000.4706 -501.7725 0.0000 0.0000 21844.3014 -27393.1606 308.7405 -49237.4620 -27221.1693 309.5940 68.4419 95.5530 308924.0936 10.0004 11.1282 PRESSURE: 46032500 -38.0565 227.736 36.8645 227.736 -214.812 -340.716 36.8645 -340.716 209.667 GPRESSURE: 46032500 100.062 321.597 165.559 293.606 -175.481 -375.887 217.661 -293.141 140.868 PRESSAVG: 46032500 -21.4172 31.4908 8.00893 31.4908 -20.6925 12.4987 8.00893 12.4987 -7.07582 GPRESSAVG: 46032500 -20.7216 31.5087 8.38063 31.4251 -19.4151 13.2937 7.81172 12.4507 -6.64947 TIMING: 46032500 CPU: 30233.6, 0.00841227/step Wall: 30233.6, 0.00841227/step, 9.27102 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46032500 1831.6486 10327.7567 6842.7278 74.0864 -67995.3428 -459.8433 0.0000 0.0000 21889.7769 -27489.1897 309.3833 -49378.9666 -27317.5640 309.4458 -14.4003 21.8162 311930.4730 -16.3952 -15.5954 PRESSURE: 46033000 -206.644 -435.585 63.1682 -435.585 -14.5253 -173.198 63.1682 -173.198 474.573 GPRESSURE: 46033000 -240.079 -334.309 167.572 -149.298 139.626 -362.303 105.187 -144.799 417.726 PRESSAVG: 46033000 6.95664 -3.8947 -11.5858 -3.8947 30.8342 11.0842 -11.5858 11.0842 -10.9986 GPRESSAVG: 46033000 5.64104 -4.18172 -11.9282 -3.4965 33.1237 11.0174 -12.0952 11.4738 -12.6209 TIMING: 46033000 CPU: 30237.9, 0.00842119/step Wall: 30237.9, 0.00842119/step, 9.27969 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46033000 1925.9873 10267.3458 6843.4757 95.9760 -67902.0359 -533.9467 0.0000 0.0000 21732.1249 -27571.0728 307.1551 -49303.1977 -27404.7987 309.1964 84.4679 105.7578 311311.8396 8.9308 8.7146 PRESSURE: 46033500 -853.821 -267.206 -279.288 -267.206 -424.214 -181.055 -279.288 -181.055 -34.2134 GPRESSURE: 46033500 -710.682 -162.366 -140.37 -74.3603 -388.718 -145.043 -372.027 -108.505 -70.6417 PRESSAVG: 46033500 -77.7568 2.96602 -33.2858 2.96602 42.8671 19.4564 -33.2858 19.4564 -16.8616 GPRESSAVG: 46033500 -78.8095 3.37139 -33.8772 5.02524 41.8713 20.3316 -32.6806 20.9944 -17.0898 TIMING: 46033500 CPU: 30242.1, 0.00844129/step Wall: 30242.1, 0.00844129/step, 9.30066 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46033500 1894.4528 10486.6355 6892.3758 69.6818 -67881.1337 -603.9502 0.0000 0.0000 21782.5298 -27359.4081 307.8675 -49141.9380 -27197.8553 309.9196 -437.4161 -390.0139 311797.9359 -17.2504 -18.0093 LDB: ============= START OF LOAD BALANCING ============== 30244 LDB: ============== END OF LOAD BALANCING =============== 30244 LDB: =============== DONE WITH MIGRATION ================ 30244 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30244.4 LDB: Largest compute 2961 load 0.047919 is 15.9% of average load 0.301224 LDB: Average compute 0.010247 is 3.4% of average load 0.301224 LDB: TIME 30244.4 LOAD: AVG 0.301224 MAX 0.337071 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30244.4 LOAD: AVG 0.301224 MAX 0.337071 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30244.4 LOAD: AVG 0.301224 MAX 0.317246 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30244.4 LDB: =============== DONE WITH MIGRATION ================ 30244.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46034000 -389.715 69.77 182.704 69.77 251.311 3.10208 182.704 3.10208 34.0272 GPRESSURE: 46034000 -271.027 99.2758 52.8312 124.518 198.983 9.2445 202.191 292.32 17.8896 PRESSAVG: 46034000 -40.8343 -44.5463 -76.3393 -44.5463 58.4736 32.9735 -76.3393 32.9735 -19.1218 GPRESSAVG: 46034000 -40.3685 -47.1747 -77.3519 -45.5253 59.648 33.6636 -77.4596 32.7957 -20.2278 TIMING: 46034000 CPU: 30246.3, 0.00843962/step Wall: 30246.3, 0.00843963/step, 9.29765 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46034000 1861.3907 10214.9379 6891.6938 78.0645 -67746.0370 -766.2079 0.0000 0.0000 21972.2103 -27493.9478 310.5484 -49466.1581 -27320.7336 309.8353 -34.7921 -18.0516 310195.0941 -0.4942 -0.3161 PRESSURE: 46034500 -119.798 -86.5021 -99.4219 -86.5021 10.479 366.437 -99.4219 366.437 -492.658 GPRESSURE: 46034500 -60.5066 -119.054 -11.1196 -159.629 -17.0308 371.673 -13.6801 385.31 -451.71 PRESSAVG: 46034500 -5.50982 -28.4777 -23.9243 -28.4777 -65.2174 34.5199 -23.9243 34.5199 24.5003 GPRESSAVG: 46034500 -6.36001 -28.5059 -21.4022 -27.3679 -65.8792 32.9744 -23.5035 32.8407 26.4837 TIMING: 46034500 CPU: 30250.5, 0.00850556/step Wall: 30250.5, 0.00850556/step, 9.36911 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46034500 1830.4661 10426.0140 6896.2222 81.6154 -67617.3544 -744.7469 0.0000 0.0000 21849.5466 -27278.2370 308.8147 -49127.7836 -27118.2569 309.4229 -200.6589 -176.4158 311069.0715 -15.4090 -15.2519 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 -330.519 354.983 -41.563 354.983 -472.264 124.671 -41.563 124.671 223.392 GPRESSURE: 46035000 -269.829 225.676 -21.0944 426.857 -436.458 300.417 119.528 503.954 186.997 PRESSAVG: 46035000 26.7066 2.86128 -18.577 2.86128 -55.3293 6.93597 -18.577 6.93597 -3.80808 GPRESSAVG: 46035000 28.423 2.62647 -20.5919 3.68686 -54.0296 6.27939 -18.6374 8.22176 -4.79123 TIMING: 46035000 CPU: 30254.8, 0.00846458/step Wall: 30254.8, 0.00846458/step, 9.3228 hours remaining, 3875.109375 MB of memory 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 1914.1253 10406.8820 6880.2169 99.7154 -67807.1614 -703.9717 0.0000 0.0000 22039.9089 -27170.2848 311.5052 -49210.1936 -27001.5169 310.9455 -193.1302 -173.0968 310594.9022 -10.8103 -10.1326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46035000 LDB: ============= START OF LOAD BALANCING ============== 30257.6 LDB: ============== END OF LOAD BALANCING =============== 30257.6 LDB: =============== DONE WITH MIGRATION ================ 30257.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30258 LDB: Largest compute 3237 load 0.045750 is 15.2% of average load 0.301464 LDB: Average compute 0.010271 is 3.4% of average load 0.301464 LDB: TIME 30258 LOAD: AVG 0.301464 MAX 0.324095 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30258 LOAD: AVG 0.301464 MAX 0.324095 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30258 LOAD: AVG 0.301464 MAX 0.31767 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30258 LDB: =============== DONE WITH MIGRATION ================ 30258 Info: useSync: 1 useProxySync: 0 PRESSURE: 46035500 709.624 -210.952 10.9935 -210.952 693.84 -162.947 10.9935 -162.947 150.46 GPRESSURE: 46035500 720.124 40.251 -76.5188 -408.274 638.62 -222.243 11.4286 -108.829 235.922 PRESSAVG: 46035500 0.00912493 9.56204 2.70882 9.56204 29.3782 74.2476 2.70882 74.2476 15.8998 GPRESSAVG: 46035500 1.00704 10.9867 2.41297 8.22878 30.0509 74.1689 4.74632 75.411 17.7812 TIMING: 46035500 CPU: 30259.1, 0.00859129/step Wall: 30259.1, 0.00859129/step, 9.46116 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46035500 1895.9665 10403.7996 6935.9295 82.3435 -67902.9517 -543.7120 0.0000 0.0000 21883.1146 -27245.5099 309.2891 -49128.6245 -27067.0321 310.8476 517.9747 531.5552 309613.2028 15.0957 16.2797 PRESSURE: 46036000 -259.085 -25.5624 -149.734 -25.5624 -220.445 74.8304 -149.734 74.8304 378.318 GPRESSURE: 46036000 -177.27 117.842 -150.702 -82.6882 -258.473 229.579 -301.997 -15.2953 364.238 PRESSAVG: 46036000 32.3263 55.6124 -59.6078 55.6124 -38.4703 6.17894 -59.6078 6.17894 29.6678 GPRESSAVG: 46036000 33.3586 55.7773 -58.8117 56.4281 -37.9055 7.41627 -61.2595 5.89633 27.5874 TIMING: 46036000 CPU: 30263.3, 0.0084598/step Wall: 30263.3, 0.0084598/step, 9.31518 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46036000 1810.2175 10376.1224 6862.7133 91.7064 -67767.6376 -722.7530 0.0000 0.0000 22274.9529 -27074.6781 314.8272 -49349.6310 -26903.0021 311.0085 -33.7372 -23.8349 310398.0540 7.8413 7.6802 PRESSURE: 46036500 -129.599 107.436 -154.468 107.436 -232.126 263.062 -154.468 263.062 -180.769 GPRESSURE: 46036500 -278.24 116.874 -285.544 89.4338 -170.336 298.842 -133.838 255.012 -46.473 PRESSAVG: 46036500 41.3842 32.3135 -22.6423 32.3135 -46.4482 26.9367 -22.6423 26.9367 -11.6982 GPRESSAVG: 46036500 39.1782 32.4752 -22.1861 31.5143 -46.4794 26.5164 -22.2928 26.3565 -10.7009 TIMING: 46036500 CPU: 30267.5, 0.00846485/step Wall: 30267.5, 0.00846485/step, 9.31957 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46036500 1883.4605 10395.8280 6912.8562 79.8411 -67684.8771 -740.4303 0.0000 0.0000 22064.1835 -27089.1380 311.8483 -49153.3215 -26916.3918 311.5264 -180.8313 -165.0164 310129.3142 -5.5874 -6.0007 LDB: ============= START OF LOAD BALANCING ============== 30271.2 LDB: ============== END OF LOAD BALANCING =============== 30271.2 LDB: =============== DONE WITH MIGRATION ================ 30271.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30271.5 LDB: Largest compute 140 load 0.042092 is 14.0% of average load 0.299998 LDB: Average compute 0.010252 is 3.4% of average load 0.299998 LDB: TIME 30271.5 LOAD: AVG 0.299998 MAX 0.328846 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30271.6 LOAD: AVG 0.299998 MAX 0.328846 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30271.6 LOAD: AVG 0.299998 MAX 0.316339 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30271.6 LDB: =============== DONE WITH MIGRATION ================ 30271.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46037000 -305.313 -51.4416 -469.645 -51.4416 -392.729 425.638 -469.645 425.638 100.93 GPRESSURE: 46037000 -321.486 53.9683 -226.019 69.2315 -350.497 420.809 -440.819 268.186 102.089 PRESSAVG: 46037000 -27.2604 4.0947 -30.2375 4.0947 -22.0411 -21.788 -30.2375 -21.788 -16.168 GPRESSAVG: 46037000 -27.3396 4.83655 -29.9445 3.65431 -22.3863 -21.8302 -30.0504 -23.0534 -15.5147 TIMING: 46037000 CPU: 30271.8, 0.00847158/step Wall: 30271.8, 0.00847158/step, 9.3258 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46037000 1824.6181 10312.0972 6928.5320 69.9135 -67593.2424 -560.3566 0.0000 0.0000 21796.8975 -27221.5408 308.0705 -49018.4383 -27046.5444 311.2162 -199.0370 -189.9647 311882.0922 -21.8232 -21.7469 PRESSURE: 46037500 310.136 -170.816 173.141 -170.816 -109.103 -376.046 173.141 -376.046 327.401 GPRESSURE: 46037500 274.608 -30.3186 350.536 -328.527 72.9727 -302.888 199.001 -96.2601 236.825 PRESSAVG: 46037500 49.2337 22.2348 -47.1088 22.2348 -54.8337 19.0635 -47.1088 19.0635 17.2882 GPRESSAVG: 46037500 50.0427 20.9768 -47.4835 22.7144 -55.7804 18.2459 -47.258 19.6325 17.2709 TIMING: 46037500 CPU: 30276, 0.00843097/step Wall: 30276, 0.00843097/step, 9.27992 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46037500 1862.9241 10326.0909 6916.3255 78.6455 -67730.5942 -497.3967 0.0000 0.0000 21942.8383 -27101.1667 310.1332 -49044.0050 -26932.3300 310.2150 176.1448 194.8017 310965.8631 3.8961 3.8444 PRESSURE: 46038000 81.6629 263.577 -162.901 263.577 -621.3 -351.399 -162.901 -351.399 -116.808 GPRESSURE: 46038000 83.7643 299.846 -178.713 400.555 -452.377 -356.619 -156.094 -212.095 -241.222 PRESSAVG: 46038000 -10.4668 -18.1072 -49.5923 -18.1072 -24.1051 -35.8173 -49.5923 -35.8173 12.1672 GPRESSAVG: 46038000 -8.56419 -16.6225 -51.577 -18.1936 -24.333 -34.3662 -51.3467 -37.2011 13.2229 TIMING: 46038000 CPU: 30280.2, 0.00841331/step Wall: 30280.2, 0.00841331/step, 9.25932 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46038000 1864.5035 10367.1537 6862.0624 77.8150 -67713.3160 -653.1788 0.0000 0.0000 21828.7642 -27366.1961 308.5209 -49194.9603 -27183.4313 310.1506 -218.8148 -203.2784 312340.5690 -7.4683 -6.5581 LDB: ============= START OF LOAD BALANCING ============== 30284.7 LDB: ============== END OF LOAD BALANCING =============== 30284.7 LDB: =============== DONE WITH MIGRATION ================ 30284.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30285 LDB: Largest compute 2961 load 0.045262 is 15.1% of average load 0.300722 LDB: Average compute 0.010250 is 3.4% of average load 0.300722 LDB: TIME 30285 LOAD: AVG 0.300722 MAX 0.323861 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30285 LOAD: AVG 0.300722 MAX 0.323861 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30285 LOAD: AVG 0.300722 MAX 0.316822 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30285 LDB: =============== DONE WITH MIGRATION ================ 30285 Info: useSync: 1 useProxySync: 0 PRESSURE: 46038500 -735.127 -178.912 -397.32 -178.912 -677.506 364.684 -397.32 364.684 -205.538 GPRESSURE: 46038500 -661.746 -210.246 -368.689 -216.189 -566.289 262.638 -493.731 275.26 -339.712 PRESSAVG: 46038500 76.7386 -33.0242 -76.2177 -33.0242 -32.1554 -3.53992 -76.2177 -3.53992 -10.9439 GPRESSAVG: 46038500 75.9044 -32.4623 -76.2414 -34.4871 -32.0364 -3.00885 -76.4668 -1.75228 -11.0565 TIMING: 46038500 CPU: 30284.4, 0.00841463/step Wall: 30284.4, 0.00841463/step, 9.2596 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46038500 1869.1796 10366.1178 6876.3251 85.1160 -68088.4858 -551.8870 0.0000 0.0000 22039.9890 -27403.6453 311.5063 -49443.6343 -27223.6072 309.3348 -539.3904 -522.5824 310118.9465 11.2131 10.9372 PRESSURE: 46039000 -287.576 27.9935 407.245 27.9935 -405.426 -63.7954 407.245 -63.7954 266.925 GPRESSURE: 46039000 -252.706 42.8097 345.016 -23.316 -214.236 -2.11367 445.781 -53.1164 121.569 PRESSAVG: 46039000 -6.1005 -13.457 -29.0034 -13.457 -109.17 -9.52516 -29.0034 -9.52516 -9.88638 GPRESSAVG: 46039000 -6.63144 -11.1699 -31.4127 -15.5941 -107.488 -9.30202 -28.3246 -9.75748 -11.4666 TIMING: 46039000 CPU: 30288.6, 0.0084471/step Wall: 30288.6, 0.0084471/step, 9.29416 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46039000 1847.2290 10356.5949 6890.5641 80.8899 -67929.8356 -485.8968 0.0000 0.0000 22151.8561 -27088.5984 313.0874 -49240.4545 -26912.7133 310.4073 -142.0255 -115.1244 312672.7224 -41.7191 -41.8621 PRESSURE: 46039500 374.568 221.034 -69.1447 221.034 472.006 -109.062 -69.1447 -109.062 -127.6 GPRESSURE: 46039500 466.942 135.324 -60.1986 359.995 412.713 -324.497 -314.512 -49.6352 -114.695 PRESSAVG: 46039500 19.4969 -78.1447 -17.6441 -78.1447 -15.4428 -34.3292 -17.6441 -34.3292 -37.0018 GPRESSAVG: 46039500 19.6912 -78.6175 -16.0111 -75.5229 -14.9881 -36.7319 -16.4697 -31.9756 -38.6803 TIMING: 46039500 CPU: 30292.8, 0.00839766/step Wall: 30292.8, 0.00839766/step, 9.23859 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46039500 1948.5061 10276.5112 6886.1838 78.1715 -67960.3251 -328.5597 0.0000 0.0000 21908.3868 -27191.1253 309.6463 -49099.5121 -27020.5758 310.2610 239.6581 254.9864 311191.6902 -10.9826 -11.3258 LDB: ============= START OF LOAD BALANCING ============== 30298.1 LDB: ============== END OF LOAD BALANCING =============== 30298.1 LDB: =============== DONE WITH MIGRATION ================ 30298.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30298.5 LDB: Largest compute 140 load 0.045009 is 15.0% of average load 0.299690 LDB: Average compute 0.010235 is 3.4% of average load 0.299690 LDB: TIME 30298.5 LOAD: AVG 0.29969 MAX 0.319705 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30298.5 LOAD: AVG 0.29969 MAX 0.319705 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30298.5 LOAD: AVG 0.29969 MAX 0.316122 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30298.5 LDB: =============== DONE WITH MIGRATION ================ 30298.5 Info: useSync: 1 useProxySync: 0 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 913.942 -206.523 51.7355 -206.523 -395.504 266.056 51.7355 266.056 -40.5991 GPRESSURE: 46040000 768.606 -200.255 -9.50516 -135.867 -371.043 351.165 66.6281 219.32 123.682 PRESSAVG: 46040000 53.7078 -30.3863 -33.0212 -30.3863 -84.0606 59.8236 -33.0212 59.8236 -58.2251 GPRESSAVG: 46040000 53.1197 -29.3467 -32.3333 -32.7637 -84.4142 58.953 -33.3919 57.0265 -57.1887 TIMING: 46040000 CPU: 30297, 0.00844407/step Wall: 30297, 0.00844407/step, 9.28847 hours remaining, 3875.109375 MB of memory 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 1815.2892 10250.6606 6855.3175 93.0943 -67764.5111 -723.8579 0.0000 0.0000 21954.8823 -27519.1251 310.3035 -49474.0074 -27341.2929 310.2518 159.2796 173.7481 309758.5044 -29.5259 -29.4944 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46040000 PRESSURE: 46040500 -409.119 52.9215 -110.195 52.9215 -201.02 -634.146 -110.195 -634.146 -48.6104 GPRESSURE: 46040500 -328.381 -24.4605 -174.435 -101.481 -94.7528 -471.211 -232.388 -573.477 -175.381 PRESSAVG: 46040500 72.5108 -10.0655 -9.60694 -10.0655 -54.8929 7.26683 -9.60694 7.26683 -4.59617 GPRESSAVG: 46040500 71.6779 -11.3227 -8.45486 -11.4527 -55.1578 5.59799 -9.9082 5.53582 -4.66799 TIMING: 46040500 CPU: 30301.3, 0.00842481/step Wall: 30301.3, 0.00842481/step, 9.26612 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46040500 1883.3653 10215.1786 6833.9565 76.0114 -67578.4264 -697.5114 0.0000 0.0000 22038.1179 -27229.3082 311.4799 -49267.4260 -27056.3652 310.0337 -219.5834 -199.5050 310629.4470 4.3406 3.9507 PRESSURE: 46041000 354.429 -120.318 -89.7068 -120.318 71.4755 -184.871 -89.7068 -184.871 -459.446 GPRESSURE: 46041000 351.05 -107.303 -135.312 -181.563 42.5085 -210.849 -304.559 -273.7 -395.557 PRESSAVG: 46041000 25.4785 -17.9599 -2.43354 -17.9599 -46.1566 16.1405 -2.43354 16.1405 -21.8838 GPRESSAVG: 46041000 27.9309 -18.7598 -2.64168 -18.4009 -48.5869 15.8076 -1.86058 15.4133 -21.7022 TIMING: 46041000 CPU: 30305.5, 0.00845904/step Wall: 30305.5, 0.00845904/step, 9.30259 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46041000 1912.4280 10428.6841 6956.5827 82.9241 -67764.9286 -681.5689 0.0000 0.0000 21681.0515 -27384.8271 306.4332 -49065.8786 -27226.3080 309.8592 -11.1803 -0.6662 310449.1589 -14.1873 -14.1194 PRESSURE: 46041500 -5.6895 -277.347 -336.458 -277.347 -74.4596 -117.6 -336.458 -117.6 394.121 GPRESSURE: 46041500 223.831 -162.404 -269.931 -191.341 -78.5766 -188.784 -286.078 166.764 231.951 PRESSAVG: 46041500 28.7045 -32.3115 36.4982 -32.3115 -11.4395 16.3186 36.4982 16.3186 23.1677 GPRESSAVG: 46041500 27.3733 -32.1624 35.9336 -32.14 -8.58021 16.3683 36.7501 16.6154 22.8018 TIMING: 46041500 CPU: 30309.7, 0.0084801/step Wall: 30309.7, 0.0084801/step, 9.32457 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46041500 1842.3777 10380.0957 6850.5755 78.8949 -68185.6161 -470.6882 0.0000 0.0000 21894.5797 -27609.7809 309.4512 -49504.3606 -27433.7113 310.0160 104.6572 125.7349 309852.0132 13.4776 13.8650 LDB: ============= START OF LOAD BALANCING ============== 30311.7 LDB: ============== END OF LOAD BALANCING =============== 30311.7 LDB: =============== DONE WITH MIGRATION ================ 30311.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30312 LDB: Largest compute 1282 load 0.043800 is 14.6% of average load 0.299741 LDB: Average compute 0.010263 is 3.4% of average load 0.299741 LDB: TIME 30312 LOAD: AVG 0.299741 MAX 0.330829 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30312 LOAD: AVG 0.299741 MAX 0.330829 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30312 LOAD: AVG 0.299741 MAX 0.31581 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30312.1 LDB: =============== DONE WITH MIGRATION ================ 30312.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46042000 -350.842 403.795 82.7428 403.795 -3.37259 -337.073 82.7428 -337.073 55.5903 GPRESSURE: 46042000 -99.5841 165.167 138.342 282.702 -30.9193 -255.988 324.818 -469.89 -84.1877 PRESSAVG: 46042000 68.9468 21.7517 21.9285 21.7517 -8.61497 -44.0596 21.9285 -44.0596 -7.25831 GPRESSAVG: 46042000 69.549 22.2558 21.9974 20.3943 -10.061 -42.7705 22.2042 -43.5942 -9.24215 TIMING: 46042000 CPU: 30314, 0.00849667/step Wall: 30314, 0.00849667/step, 9.34161 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46042000 1880.0479 10372.8434 6802.0801 79.2448 -68214.9900 -571.7946 0.0000 0.0000 21712.2660 -27940.3024 306.8744 -49652.5684 -27772.9907 307.7071 -99.5413 -71.5637 310675.8125 17.6912 16.7486 PRESSURE: 46042500 624.336 303.703 3.96662 303.703 63.8398 310.496 3.96662 310.496 -69.0146 GPRESSURE: 46042500 674.647 338.159 -21.15 224.31 124.352 275.017 -59.1608 178.612 -195.002 PRESSAVG: 46042500 72.2837 36.0338 4.35203 36.0338 -80.1049 -71.2863 4.35203 -71.2863 54.9912 GPRESSAVG: 46042500 71.3162 35.5756 4.99763 38.2251 -79.8082 -70.5468 3.27905 -73.293 56.9339 TIMING: 46042500 CPU: 30318.2, 0.00840069/step Wall: 30318.2, 0.00840069/step, 9.23492 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46042500 1850.7153 10384.4285 6893.4339 72.9387 -68220.8180 -520.3330 0.0000 0.0000 21858.8770 -27680.7576 308.9465 -49539.6346 -27518.6255 307.6970 206.3871 201.3324 309558.9855 15.7234 16.1473 PRESSURE: 46043000 -230.945 -218.15 187.177 -218.15 110.108 -83.5161 187.177 -83.5161 -53.6817 GPRESSURE: 46043000 -240.146 -107.517 191.745 -153.685 236.262 -37.5685 104.933 -364.047 -95.6162 PRESSAVG: 46043000 63.698 16.4433 -21.8672 16.4433 -65.5294 -86.4191 -21.8672 -86.4191 -11.3585 GPRESSAVG: 46043000 63.8573 16.5397 -22.2828 15.9441 -63.5695 -86.1691 -20.717 -86.0643 -12.5141 TIMING: 46043000 CPU: 30322.4, 0.0085383/step Wall: 30322.4, 0.0085383/step, 9.38501 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46043000 1845.0660 10412.2021 6850.1618 70.8042 -67853.4753 -541.5581 0.0000 0.0000 21768.3927 -27448.4066 307.6677 -49216.7993 -27281.1088 308.4078 -58.1730 -33.1669 311159.6818 -4.3966 -4.0754 LDB: ============= START OF LOAD BALANCING ============== 30325.3 LDB: ============== END OF LOAD BALANCING =============== 30325.3 LDB: =============== DONE WITH MIGRATION ================ 30325.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30325.6 LDB: Largest compute 130 load 0.041577 is 13.9% of average load 0.300087 LDB: Average compute 0.010252 is 3.4% of average load 0.300087 LDB: TIME 30325.6 LOAD: AVG 0.300087 MAX 0.331526 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30325.6 LOAD: AVG 0.300087 MAX 0.331526 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30325.6 LOAD: AVG 0.300087 MAX 0.316271 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30325.6 LDB: =============== DONE WITH MIGRATION ================ 30325.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46043500 -434.881 -256.303 -178.845 -256.303 -148.14 -117.894 -178.845 -117.894 612.542 GPRESSURE: 46043500 -176.378 -183.179 -184.181 -264.045 -167.844 -134.527 17.53 -111.785 466.575 PRESSAVG: 46043500 -9.45255 23.6854 -48.509 23.6854 2.77119 -12.1452 -48.509 -12.1452 1.90371 GPRESSAVG: 46043500 -7.57253 26.3323 -48.785 23.2122 2.01849 -10.2193 -45.547 -11.9824 0.569437 TIMING: 46043500 CPU: 30326.7, 0.0085029/step Wall: 30326.7, 0.0085029/step, 9.34492 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46043500 1892.0106 10348.4975 6847.5309 76.4389 -67864.9312 -703.9338 0.0000 0.0000 22014.4065 -27389.9807 311.1448 -49404.3872 -27219.7205 309.7070 9.8405 40.7844 309274.5877 -1.5925 -1.6615 PRESSURE: 46044000 -151.426 261.999 53.7912 261.999 284.079 111.509 53.7912 111.509 -95.811 GPRESSURE: 46044000 -154.705 138.301 21.5888 275.816 334.093 81.1249 -65.2754 220.223 -123.857 PRESSAVG: 46044000 -16.6387 -54.2606 -45.8731 -54.2606 30.1575 10.8086 -45.8731 10.8086 -20.175 GPRESSAVG: 46044000 -16.7146 -58.2645 -46.1183 -54.3121 30.7911 12.0102 -46.7879 10.4309 -18.5337 TIMING: 46044000 CPU: 30330.9, 0.00845973/step Wall: 30330.9, 0.00845973/step, 9.29631 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46044000 1927.7140 10368.1024 6823.4431 75.3600 -67956.5673 -533.6170 0.0000 0.0000 21928.0880 -27367.4767 309.9248 -49295.5647 -27199.8422 309.8972 12.2808 18.5104 310181.6990 -2.2187 -1.4857 PRESSURE: 46044500 -115.509 274.467 259.062 274.467 147.867 165.093 259.062 165.093 -403.542 GPRESSURE: 46044500 -11.5446 44.5589 112.689 346.2 68.6422 244.652 7.81001 -39.1094 -406.49 PRESSAVG: 46044500 -7.93017 -94.3054 -19.2288 -94.3054 65.3687 0.0341192 -19.2288 0.0341192 14.3832 GPRESSAVG: 46044500 -6.87719 -94.404 -17.4456 -94.0914 64.9347 0.360353 -20.2083 0.356504 14.3812 TIMING: 46044500 CPU: 30335.2, 0.00850504/step Wall: 30335.2, 0.00850504/step, 9.34491 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46044500 1920.6981 10340.9906 6913.4770 94.1570 -67715.3951 -723.2427 0.0000 0.0000 21884.1799 -27285.1353 309.3042 -49169.3152 -27115.5760 310.0896 -123.7281 -116.4640 309441.4112 23.9406 24.1462 LDB: ============= START OF LOAD BALANCING ============== 30338.9 LDB: ============== END OF LOAD BALANCING =============== 30338.9 LDB: =============== DONE WITH MIGRATION ================ 30338.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30339.2 LDB: Largest compute 2961 load 0.045286 is 15.2% of average load 0.298880 LDB: Average compute 0.010236 is 3.4% of average load 0.298880 LDB: TIME 30339.2 LOAD: AVG 0.29888 MAX 0.331985 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30339.2 LOAD: AVG 0.29888 MAX 0.331985 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30339.2 LOAD: AVG 0.29888 MAX 0.31493 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30339.2 LDB: =============== DONE WITH MIGRATION ================ 30339.2 Info: useSync: 1 useProxySync: 0 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 583.194 -177.509 -41.5473 -177.509 -311.716 233.899 -41.5473 233.899 -268.921 GPRESSURE: 46045000 442.306 -117.897 -123.258 -115.588 -191.001 155.981 49.5947 356.61 -183.962 PRESSAVG: 46045000 -17.4322 -2.54791 -41.6709 -2.54791 -3.36924 5.18346 -41.6709 5.18346 1.46636 GPRESSAVG: 46045000 -16.7169 -1.96407 -42.2798 -1.97713 -3.94741 4.67147 -40.6993 4.74883 2.75395 TIMING: 46045000 CPU: 30339.5, 0.00854744/step Wall: 30339.5, 0.00854744/step, 9.39031 hours remaining, 3875.109375 MB of memory 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 1900.0871 10428.6133 6846.6806 80.6672 -67785.3921 -662.9847 0.0000 0.0000 22026.5450 -27165.7836 311.3163 -49192.3286 -26989.4620 310.6383 0.8522 22.4480 311483.6646 -6.4450 -5.9701 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46045000 PRESSURE: 46045500 654.019 -63.7266 -190.663 -63.7266 239.645 76.3893 -190.663 76.3893 -408.94 GPRESSURE: 46045500 818.696 -69.0428 -243.107 -13.7219 123.849 110.863 -157.446 115.654 -411.373 PRESSAVG: 46045500 43.4704 -24.8735 -43.0073 -24.8735 48.6407 4.32614 -43.0073 4.32614 -33.8143 GPRESSAVG: 46045500 43.2432 -26.2508 -44.6946 -27.9126 50.8632 3.6675 -44.1469 4.73545 -34.009 TIMING: 46045500 CPU: 30343.7, 0.00849248/step Wall: 30343.7, 0.00849248/step, 9.32875 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46045500 1870.5092 10289.3493 6906.2931 82.8156 -67927.0128 -474.0294 0.0000 0.0000 22052.7684 -27199.3066 311.6869 -49252.0750 -27022.5539 310.2235 161.5745 177.0575 310041.7519 19.4322 20.0324 PRESSURE: 46046000 -7.9401 -26.127 23.5808 -26.127 298.735 -261.008 23.5808 -261.008 111.685 GPRESSURE: 46046000 -10.0458 169.748 -120.329 65.9068 340.204 -163.217 14.5823 -329.875 84.7066 PRESSAVG: 46046000 6.08234 -31.459 -98.177 -31.459 31.2311 20.4761 -98.177 20.4761 26.7628 GPRESSAVG: 46046000 6.51055 -31.7891 -97.091 -28.9944 31.0407 19.5755 -99.5415 21.277 25.8924 TIMING: 46046000 CPU: 30347.9, 0.00843341/step Wall: 30347.9, 0.00843341/step, 9.2627 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46046000 1856.2055 10165.9397 6842.5630 89.1623 -67915.7704 -632.2814 0.0000 0.0000 22015.7353 -27578.4460 311.1635 -49594.1812 -27389.6675 309.3772 134.1599 138.2882 310924.5123 21.3587 21.1479 LDB: ============= START OF LOAD BALANCING ============== 30352.4 LDB: ============== END OF LOAD BALANCING =============== 30352.4 LDB: =============== DONE WITH MIGRATION ================ 30352.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30352.8 LDB: Largest compute 1282 load 0.040827 is 13.6% of average load 0.299247 LDB: Average compute 0.010203 is 3.4% of average load 0.299247 LDB: TIME 30352.8 LOAD: AVG 0.299247 MAX 0.31949 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30352.8 LOAD: AVG 0.299247 MAX 0.31949 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30352.8 LOAD: AVG 0.299247 MAX 0.3157 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30352.8 LDB: =============== DONE WITH MIGRATION ================ 30352.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46046500 368.236 -31.8071 -231.054 -31.8071 551.674 57.9837 -231.054 57.9837 11.4421 GPRESSURE: 46046500 505.333 23.3558 -35.9485 -14.4587 606.241 34.138 -121.837 -101.931 -152.247 PRESSAVG: 46046500 -18.7026 24.3571 -49.8748 24.3571 -59.7494 3.16073 -49.8748 3.16074 11.7769 GPRESSAVG: 46046500 -19.5839 23.905 -49.6167 23.0468 -59.8133 2.895 -51.888 5.14916 10.0165 TIMING: 46046500 CPU: 30352.1, 0.00844998/step Wall: 30352.1, 0.00844998/step, 9.27973 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46046500 1820.0753 10204.0694 6866.1279 88.6461 -67724.8899 -473.7163 0.0000 0.0000 22006.0342 -27213.6532 311.0264 -49219.6874 -27031.9482 309.6606 310.4507 319.7759 311738.0008 -22.2250 -23.1269 PRESSURE: 46047000 222.359 -72.0582 -174.903 -72.0582 -132.824 -88.0785 -174.903 -88.0785 -15.4906 GPRESSURE: 46047000 282.794 -31.2104 -138.292 -84.4019 -104.209 -201.845 -179.91 -116.083 -68.6379 PRESSAVG: 46047000 -28.5928 -5.34288 -68.8644 -5.34288 -36.3756 45.8441 -68.8644 45.8441 5.50061 GPRESSAVG: 46047000 -27.5586 -5.99869 -69.1234 -6.07171 -35.6742 45.9851 -69.4861 46.4232 5.60279 TIMING: 46047000 CPU: 30356.3, 0.00839835/step Wall: 30356.3, 0.00839834/step, 9.22185 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46047000 1896.9519 10311.3352 6856.2157 85.9246 -67990.9189 -584.0195 0.0000 0.0000 22084.7905 -27339.7205 312.1395 -49424.5110 -27168.0207 310.4783 24.6816 36.6490 310613.7544 -19.8226 -19.2100 PRESSURE: 46047500 112.892 -82.4315 -296.002 -82.4315 -109.155 -249.205 -296.002 -249.205 -456.314 GPRESSURE: 46047500 70.1645 -138.789 -194.888 -35.2924 -183.802 -172.165 -94.0706 -242.026 -262.512 PRESSAVG: 46047500 18.9703 -13.5197 15.3748 -13.5197 -19.1145 7.64097 15.3748 7.64097 9.14756 GPRESSAVG: 46047500 19.7236 -14.3773 14.6535 -12.8738 -20.1722 5.20103 14.8676 8.53222 8.42217 TIMING: 46047500 CPU: 30360.6, 0.0085184/step Wall: 30360.6, 0.00851841/step, 9.3525 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46047500 1909.2045 10315.4282 6868.2028 83.1648 -67930.9404 -446.7015 0.0000 0.0000 22058.2472 -27143.3943 311.7644 -49201.6415 -26972.9396 309.7091 -150.8591 -125.3829 311544.9117 3.0011 2.6579 LDB: ============= START OF LOAD BALANCING ============== 30366 LDB: ============== END OF LOAD BALANCING =============== 30366 LDB: =============== DONE WITH MIGRATION ================ 30366 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30366.3 LDB: Largest compute 1414 load 0.045621 is 15.2% of average load 0.299937 LDB: Average compute 0.010218 is 3.4% of average load 0.299937 LDB: TIME 30366.3 LOAD: AVG 0.299937 MAX 0.329682 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30366.3 LOAD: AVG 0.299937 MAX 0.329682 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30366.3 LOAD: AVG 0.299937 MAX 0.316238 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30366.3 LDB: =============== DONE WITH MIGRATION ================ 30366.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46048000 327.361 -55.5782 -64.9891 -55.5782 -67.295 408.895 -64.9891 408.895 837.617 GPRESSURE: 46048000 193.127 -142.146 -73.3406 -31.2914 160.327 267.202 -60.3744 286.673 817.933 PRESSAVG: 46048000 33.105 -69.6259 7.86657 -69.6259 23.3594 49.287 7.86657 49.287 -6.90411 GPRESSAVG: 46048000 35.2835 -69.5687 7.978 -66.9154 23.9494 48.3637 6.6724 51.2192 -5.7646 TIMING: 46048000 CPU: 30364.8, 0.00849657/step Wall: 30364.8, 0.00849657/step, 9.32734 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46048000 1860.8444 10277.1689 6867.7165 86.6147 -67885.8442 -531.8340 0.0000 0.0000 21915.2068 -27410.1269 309.7427 -49325.3338 -27229.7395 309.9814 365.8942 390.4622 311442.9106 16.5201 17.8228 PRESSURE: 46048500 -775.669 -298.435 17.3602 -298.435 -569.087 -9.3409 17.3602 -9.3409 448.848 GPRESSURE: 46048500 -674.863 -346.191 -49.8043 -380.94 -562.499 185.248 74.197 -141.343 414.807 PRESSAVG: 46048500 -58.4038 8.2984 38.2901 8.2984 -15.4119 10.6331 38.2901 10.6331 3.19329 GPRESSAVG: 46048500 -59.3865 9.75114 34.7991 7.62341 -15.3538 11.6432 39.3878 11.2907 5.48427 TIMING: 46048500 CPU: 30369.1, 0.00841345/step Wall: 30369.1, 0.00841345/step, 9.23493 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46048500 1858.6569 10435.5811 6882.9338 78.5932 -67763.6383 -587.2966 0.0000 0.0000 21949.4618 -27145.7080 310.2268 -49095.1698 -26975.4878 310.3466 -298.6362 -274.1849 310795.6453 -23.5408 -23.0853 PRESSURE: 46049000 571.403 189.28 -484.54 189.28 108.626 -63.627 -484.54 -63.627 421.69 GPRESSURE: 46049000 563.027 256.936 -389.592 194.283 275.617 -25.2961 -292.545 -72.8362 380.671 PRESSAVG: 46049000 13.0029 -7.61326 3.441 -7.61326 19.0554 5.55649 3.441 5.55649 5.60729 GPRESSAVG: 46049000 12.9796 -7.61242 5.63077 -6.88259 18.0022 8.40527 4.71195 3.97956 7.89883 TIMING: 46049000 CPU: 30373.3, 0.00847715/step Wall: 30373.3, 0.00847715/step, 9.30367 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46049000 1895.1325 10335.2087 6873.9247 79.4309 -67780.7382 -577.4524 0.0000 0.0000 21978.5779 -27195.9158 310.6384 -49174.4937 -27026.9150 312.0615 367.2397 406.4383 310335.6263 12.5552 12.9602 PRESSURE: 46049500 -283.032 -48.9126 -326.257 -48.9126 128.406 138.919 -326.257 138.919 -563.314 GPRESSURE: 46049500 -274.491 159.608 -279.883 -71.1622 137.384 146.254 -277.005 -3.36251 -513.008 PRESSAVG: 46049500 -37.8361 7.75176 -23.8046 7.75176 17.883 60.7357 -23.8046 60.7357 16.5004 GPRESSAVG: 46049500 -37.3351 8.86911 -25.4982 6.4198 19.1507 60.3333 -26.7594 61.4963 17.2513 TIMING: 46049500 CPU: 30377.5, 0.00849531/step Wall: 30377.5, 0.00849531/step, 9.32242 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46049500 1882.1770 10286.1571 6906.2089 79.4110 -67867.2401 -499.8146 0.0000 0.0000 22041.3117 -27171.7890 311.5250 -49213.1007 -26995.4180 310.8964 -239.3133 -216.7048 310867.1208 -1.1509 -0.3110 LDB: ============= START OF LOAD BALANCING ============== 30379.5 LDB: ============== END OF LOAD BALANCING =============== 30379.5 LDB: =============== DONE WITH MIGRATION ================ 30379.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30379.8 LDB: Largest compute 2961 load 0.043068 is 14.4% of average load 0.299382 LDB: Average compute 0.010231 is 3.4% of average load 0.299382 LDB: TIME 30379.9 LOAD: AVG 0.299382 MAX 0.327776 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30379.9 LOAD: AVG 0.299382 MAX 0.327776 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30379.9 LOAD: AVG 0.299382 MAX 0.315785 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30379.9 LDB: =============== DONE WITH MIGRATION ================ 30379.9 Info: useSync: 1 useProxySync: 0 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 85.7577 280.217 -215.732 280.217 296.15 -29.8783 -215.732 -29.8783 289.848 GPRESSURE: 46050000 104.228 277.272 -239.152 129.324 290.188 -50.9426 -305.908 -35.3873 309.526 PRESSAVG: 46050000 30.2154 13.1641 45.8874 13.1641 1.72553 37.7049 45.8874 37.7049 -20.1986 GPRESSAVG: 46050000 29.6073 12.6968 45.4204 12.797 2.95627 38.1388 46.4582 37.1294 -21.5477 TIMING: 46050000 CPU: 30381.8, 0.00855619/step Wall: 30381.8, 0.00855619/step, 9.38804 hours remaining, 3875.109375 MB of memory 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 1838.7343 10357.2967 6877.3213 78.6113 -67986.9196 -485.7327 0.0000 0.0000 21994.5114 -27326.1772 310.8636 -49320.6886 -27159.1784 310.0478 223.9187 234.6473 310278.7074 3.9141 3.6720 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46050000 PRESSURE: 46050500 445.223 -214.747 200.875 -214.747 243.054 -362.882 200.875 -362.882 -96.2451 GPRESSURE: 46050500 390.974 -225.823 251.623 -122.33 220.942 -363.332 198.478 -348.317 -51.9707 PRESSAVG: 46050500 3.87727 4.59939 11.0111 4.59939 17.3353 21.9653 11.0111 21.9653 1.9316 GPRESSAVG: 46050500 2.75072 5.94177 11.2528 4.06201 17.1549 22.9929 13.2187 21.0543 -0.0113306 TIMING: 46050500 CPU: 30386.1, 0.00854185/step Wall: 30386.1, 0.00854185/step, 9.37112 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46050500 1907.5161 10414.8570 6840.0441 80.2207 -67788.0859 -630.7967 0.0000 0.0000 21947.7220 -27228.5228 310.2023 -49176.2448 -27061.0150 310.2333 197.3440 186.6482 310083.7828 7.7147 6.6314 PRESSURE: 46051000 258.973 81.7406 -144.024 81.7406 60.0882 -58.5836 -144.024 -58.5836 182.565 GPRESSURE: 46051000 137.076 -59.9014 -96.5973 -42.033 293.873 -111.209 -28.4437 95.3151 85.5055 PRESSAVG: 46051000 74.9283 1.36332 30.5855 1.36332 -48.9783 60.0679 30.5855 60.0679 -17.1075 GPRESSAVG: 46051000 74.2964 0.497807 31.2466 -0.234544 -47.8656 59.2611 31.8265 59.2736 -15.3942 TIMING: 46051000 CPU: 30390.3, 0.00847242/step Wall: 30390.3, 0.00847242/step, 9.29378 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46051000 1855.2672 10382.9372 6905.5677 92.3573 -67852.0637 -665.7452 0.0000 0.0000 22105.3054 -27176.3742 312.4295 -49281.6796 -26994.8801 310.9624 167.2087 172.1514 310577.0160 2.9475 3.6789 LDB: ============= START OF LOAD BALANCING ============== 30393.1 LDB: ============== END OF LOAD BALANCING =============== 30393.1 LDB: =============== DONE WITH MIGRATION ================ 30393.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30393.5 LDB: Largest compute 3192 load 0.043783 is 14.6% of average load 0.300205 LDB: Average compute 0.010252 is 3.4% of average load 0.300205 LDB: TIME 30393.5 LOAD: AVG 0.300205 MAX 0.326387 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30393.5 LOAD: AVG 0.300205 MAX 0.326387 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30393.5 LOAD: AVG 0.300205 MAX 0.316605 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30393.5 LDB: =============== DONE WITH MIGRATION ================ 30393.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46051500 -325.8 -81.9002 -114.66 -81.9002 702.591 203.351 -114.66 203.351 94.5546 GPRESSURE: 46051500 -206.455 -117.304 49.6342 -89.6668 768.617 255.988 -115.898 198.696 -34.8748 PRESSAVG: 46051500 -65.6033 23.0371 58.8393 23.0371 2.16676 22.7771 58.8393 22.7771 0.255759 GPRESSAVG: 46051500 -64.7238 21.9667 60.5236 20.509 3.1015 23.3282 58.89 23.1698 0.148722 TIMING: 46051500 CPU: 30394.6, 0.00847636/step Wall: 30394.6, 0.00847636/step, 9.29692 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46051500 1878.3536 10403.2603 6869.3408 86.9432 -67903.2840 -636.0449 0.0000 0.0000 21934.2427 -27367.1883 310.0117 -49301.4310 -27202.1434 310.4475 157.1152 175.7625 311268.1761 -21.0603 -20.4912 PRESSURE: 46052000 92.5139 64.9963 162.877 64.9963 56.6806 -238.891 162.877 -238.891 -421.132 GPRESSURE: 46052000 38.5699 115.719 216.594 102.432 20.5832 -109.833 139.698 16.1653 -325.858 PRESSAVG: 46052000 -28.4629 -34.0373 -14.8358 -34.0373 20.2739 -51.2048 -14.8358 -51.2048 -9.39079 GPRESSAVG: 46052000 -29.2204 -32.1371 -16.4426 -37.1319 20.2295 -50.6819 -14.7052 -50.0574 -10.4039 TIMING: 46052000 CPU: 30398.8, 0.00840592/step Wall: 30398.8, 0.00840592/step, 9.2185 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46052000 1895.3674 10490.8958 6839.9855 81.7114 -68180.3322 -450.5530 0.0000 0.0000 21735.2190 -27587.7062 307.1988 -49322.9252 -27425.3370 310.6622 -90.6459 -88.9015 310517.5103 -5.8599 -6.4649 PRESSURE: 46052500 638.438 281.206 -56.3106 281.206 -27.8887 -404.556 -56.3106 -404.556 561.026 GPRESSURE: 46052500 648.839 201.97 -63.1428 466.88 23.458 -360.489 -191.281 -415.773 589.223 PRESSAVG: 46052500 -22.8674 -17.1585 -26.4616 -17.1585 35.6687 5.42558 -26.4616 5.42558 -30.4314 GPRESSAVG: 46052500 -23.6415 -15.0313 -26.5551 -13.5379 34.3853 3.94724 -25.5984 6.06517 -31.0256 TIMING: 46052500 CPU: 30403, 0.00841662/step Wall: 30403, 0.00841662/step, 9.22906 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46052500 1827.1770 10296.7122 6818.8478 87.3497 -68024.9169 -556.4865 0.0000 0.0000 22010.4503 -27540.8664 311.0888 -49551.3167 -27370.5746 308.8513 390.5250 420.5066 309224.3488 -5.8767 -6.7606 LDB: ============= START OF LOAD BALANCING ============== 30406.6 LDB: ============== END OF LOAD BALANCING =============== 30406.6 LDB: =============== DONE WITH MIGRATION ================ 30406.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30407 LDB: Largest compute 1136 load 0.044564 is 14.8% of average load 0.300492 LDB: Average compute 0.010268 is 3.4% of average load 0.300492 LDB: TIME 30407 LOAD: AVG 0.300492 MAX 0.323632 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30407 LOAD: AVG 0.300492 MAX 0.323632 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30407 LOAD: AVG 0.300492 MAX 0.316999 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30407 LDB: =============== DONE WITH MIGRATION ================ 30407 Info: useSync: 1 useProxySync: 0 PRESSURE: 46053000 -39.0295 -59.7851 421.473 -59.7851 -437.178 -54.7203 421.473 -54.7203 -92.8229 GPRESSURE: 46053000 137.838 -152.519 604.618 85.5238 -422.74 -4.13526 184.717 62.1608 -233.071 PRESSAVG: 46053000 31.9943 -38.8973 -32.4611 -38.8973 -5.89396 54.133 -32.4611 54.133 -17.6117 GPRESSAVG: 46053000 31.5053 -35.8401 -31.8132 -41.8995 -3.62419 53.4041 -34.0509 55.6205 -17.2131 TIMING: 46053000 CPU: 30407.2, 0.00845848/step Wall: 30407.2, 0.00845848/step, 9.27378 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46053000 1892.8768 10345.1035 6837.8608 83.0092 -67805.4556 -669.9281 0.0000 0.0000 21878.0422 -27438.4912 309.2174 -49316.5335 -27263.9121 309.9431 -189.6768 -172.6578 309689.4575 2.8295 3.5560 PRESSURE: 46053500 -38.9038 -281.686 385.622 -281.686 -276.376 70.368 385.622 70.368 -422.719 GPRESSURE: 46053500 22.9579 -238.94 394.445 -232.786 -222.811 -21.5789 137.318 59.92 -434.043 PRESSAVG: 46053500 -33.9412 -10.2069 27.3996 -10.2069 42.9014 3.99875 27.3996 3.99875 24.3892 GPRESSAVG: 46053500 -32.5505 -11.6364 25.9715 -11.3284 42.6627 3.74743 29.045 0.679017 23.3288 TIMING: 46053500 CPU: 30411.5, 0.00849952/step Wall: 30411.5, 0.00849952/step, 9.3176 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46053500 1846.5017 10245.9101 6865.1999 88.1796 -68010.0594 -619.9911 0.0000 0.0000 21972.9455 -27611.3137 310.5588 -49584.2592 -27439.4513 309.1578 -245.9996 -211.2988 310300.0074 11.1165 11.1470 PRESSURE: 46054000 -820.305 68.4826 -219.148 68.4826 -201.759 -80.5184 -219.148 -80.5184 -491.136 GPRESSURE: 46054000 -790.182 155.646 -264.532 17.6663 -236.766 -244.643 8.03751 -9.77913 -409.675 PRESSAVG: 46054000 53.2882 16.0058 -11.9362 16.0058 -8.21371 -43.8067 -11.9362 -43.8067 27.1972 GPRESSAVG: 46054000 52.2693 14.6516 -10.8197 16.5546 -6.32595 -43.9743 -13.5133 -43.0138 26.385 TIMING: 46054000 CPU: 30415.7, 0.00846265/step Wall: 30415.7, 0.00846265/step, 9.27601 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46054000 1845.2864 10324.7932 6832.4623 97.1893 -68101.5567 -594.1767 0.0000 0.0000 21928.9326 -27667.0696 309.9367 -49596.0022 -27491.7957 308.5995 -504.4002 -478.8743 310153.7808 24.0906 24.1095 LDB: ============= START OF LOAD BALANCING ============== 30420.2 LDB: ============== END OF LOAD BALANCING =============== 30420.2 LDB: =============== DONE WITH MIGRATION ================ 30420.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30420.5 LDB: Largest compute 145 load 0.044095 is 14.7% of average load 0.300863 LDB: Average compute 0.010237 is 3.4% of average load 0.300863 LDB: TIME 30420.5 LOAD: AVG 0.300863 MAX 0.320686 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30420.5 LOAD: AVG 0.300863 MAX 0.320686 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30420.5 LOAD: AVG 0.300863 MAX 0.31679 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30420.5 LDB: =============== DONE WITH MIGRATION ================ 30420.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46054500 310.041 26.0889 225.553 26.0889 157.716 609.931 225.553 609.931 424.552 GPRESSURE: 46054500 187.635 -154.623 26.8098 -30.5871 218.61 498.692 114.633 675.892 542.41 PRESSAVG: 46054500 -19.9883 -18.1293 2.76915 -18.1293 36.8957 17.1635 2.76915 17.1635 5.9545 GPRESSAVG: 46054500 -22.0562 -19.9209 0.729685 -19.2525 37.9885 16.2937 2.00716 14.1984 6.35582 TIMING: 46054500 CPU: 30419.9, 0.00848399/step Wall: 30419.9, 0.00848399/step, 9.29822 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46054500 1812.7740 10373.6204 6829.0573 93.5450 -67981.9157 -567.4836 0.0000 0.0000 21976.8938 -27463.5090 310.6146 -49440.4028 -27291.8357 309.6122 297.4364 316.2182 310009.3857 7.6206 7.4294 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 -66.1121 10.9807 17.021 10.9807 227.687 -167.231 17.021 -167.231 -27.9741 GPRESSURE: 46055000 53.8231 110.336 -142.91 231.891 130.532 -165.088 172.957 163.638 -55.5702 PRESSAVG: 46055000 -66.9061 -27.2956 27.7257 -27.2956 4.29573 -43.11 27.7257 -43.11 -43.7995 GPRESSAVG: 46055000 -66.7437 -26.2853 31.121 -28.4993 4.61014 -44.672 28.3917 -43.3589 -43.4738 TIMING: 46055000 CPU: 30424.1, 0.0084337/step Wall: 30424.1, 0.0084337/step, 9.24193 hours remaining, 3875.109375 MB of memory 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 1902.0790 10457.7175 6835.0779 85.3548 -68003.5965 -357.8242 0.0000 0.0000 21786.3112 -27294.8803 307.9209 -49081.1914 -27126.3837 309.5849 44.5334 42.9284 311526.8363 -35.4700 -35.2024 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46055000 PRESSURE: 46055500 -206.343 -374.587 -59.9096 -374.587 -692.54 -34.8045 -59.9096 -34.8045 -30.4348 GPRESSURE: 46055500 -55.4361 -372.794 52.5293 -215.664 -729.189 -110.969 -124.927 -101.988 -48.2913 PRESSAVG: 46055500 -36.1571 31.3938 -24.5075 31.3938 -1.52543 1.12927 -24.5075 1.12927 -17.7698 GPRESSAVG: 46055500 -36.4274 30.2985 -24.6758 31.4345 1.48615 2.82414 -25.9735 -0.0901133 -17.6549 TIMING: 46055500 CPU: 30428.3, 0.00840627/step Wall: 30428.3, 0.00840626/step, 9.2107 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46055500 1888.9582 10403.9733 6882.3542 80.5132 -67920.4862 -536.8992 0.0000 0.0000 21907.6044 -27293.9821 309.6352 -49201.5865 -27125.5071 310.5726 -309.7727 -277.6387 311082.2530 -18.4841 -17.5321 LDB: ============= START OF LOAD BALANCING ============== 30433.7 LDB: ============== END OF LOAD BALANCING =============== 30433.7 LDB: =============== DONE WITH MIGRATION ================ 30433.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30434 LDB: Largest compute 1114 load 0.041734 is 13.9% of average load 0.299512 LDB: Average compute 0.010217 is 3.4% of average load 0.299512 LDB: TIME 30434 LOAD: AVG 0.299512 MAX 0.322939 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30434 LOAD: AVG 0.299512 MAX 0.322939 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30434 LOAD: AVG 0.299512 MAX 0.31588 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30434 LDB: =============== DONE WITH MIGRATION ================ 30434 Info: useSync: 1 useProxySync: 0 PRESSURE: 46056000 -315.058 -142.272 37.0207 -142.272 0.154017 128.013 37.0207 128.013 -349.063 GPRESSURE: 46056000 -275.574 -207.376 156.407 -164.761 43.3955 95.5557 120.909 -85.1655 -370.571 PRESSAVG: 46056000 -24.7976 -4.26319 27.1437 -4.26319 14.3191 -13.1351 27.1437 -13.1351 -37.4989 GPRESSAVG: 46056000 -25.013 -2.54885 25.6023 -6.39844 12.5182 -15.7961 29.4276 -11.3987 -36.8762 TIMING: 46056000 CPU: 30432.6, 0.00848281/step Wall: 30432.6, 0.00848282/step, 9.2934 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46056000 1865.2300 10358.3465 6864.0423 80.0601 -67794.7879 -547.1523 0.0000 0.0000 21933.8123 -27240.4491 310.0057 -49174.2613 -27079.3417 310.1308 -221.3225 -200.9163 312117.9716 -15.9925 -16.4570 PRESSURE: 46056500 -710.593 -214.588 40.2803 -214.588 -351.354 -435.86 40.2803 -435.86 -133.886 GPRESSURE: 46056500 -590.611 -137.619 -125.683 -158.898 -560.016 -538.935 189.263 -324.365 -6.23971 PRESSAVG: 46056500 -30.2137 23.0176 -6.3877 23.0176 -59.6511 -37.2131 -6.3877 -37.2131 -23.6713 GPRESSAVG: 46056500 -29.3423 23.6307 -7.25082 24.8488 -59.9802 -36.3007 -7.19617 -38.4123 -23.2207 TIMING: 46056500 CPU: 30436.8, 0.00840231/step Wall: 30436.8, 0.00840231/step, 9.20403 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46056500 1893.1305 10358.5202 6871.8682 91.2588 -67720.8814 -762.8882 0.0000 0.0000 21987.8007 -27281.1912 310.7687 -49268.9919 -27105.6784 310.1521 -398.6110 -385.6223 311728.1428 -37.8454 -37.5144 PRESSURE: 46057000 187.58 103.116 -267.942 103.116 676.997 -385.723 -267.942 -385.723 226.099 GPRESSURE: 46057000 177.54 -89.9569 -113.784 53.2679 827.257 -425.203 69.1605 -293.885 212.534 PRESSAVG: 46057000 46.2449 -41.9563 48.0253 -41.9563 -37.3185 -71.5681 48.0253 -71.5681 5.82101 GPRESSAVG: 46057000 46.372 -42.9463 47.506 -41.1744 -36.9344 -70.9302 46.2542 -71.6148 4.69539 TIMING: 46057000 CPU: 30441, 0.00847071/step Wall: 30441, 0.00847071/step, 9.27778 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46057000 1875.8747 10351.5245 6836.9460 77.1439 -67930.2067 -379.0209 0.0000 0.0000 21930.3987 -27237.3397 309.9574 -49167.7384 -27067.2421 309.5404 363.5585 405.7768 311463.1812 4.9158 4.7110 PRESSURE: 46057500 -87.5227 -41.7552 315.037 -41.7552 280.853 95.3528 315.037 95.3528 -11.239 GPRESSURE: 46057500 -6.86693 78.2615 362.421 -133.455 286.356 -81.3674 265.561 59.708 -59.1536 PRESSAVG: 46057500 -14.2386 35.9608 25.1823 35.9608 42.9947 -9.77217 25.1823 -9.77217 14.6906 GPRESSAVG: 46057500 -13.4538 36.2 25.4409 36.9322 42.3702 -9.46848 24.7482 -7.91922 15.9848 TIMING: 46057500 CPU: 30445.2, 0.0084474/step Wall: 30445.2, 0.0084474/step, 9.25108 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46057500 1878.3292 10362.3604 6822.9427 80.2798 -67917.5698 -500.7404 0.0000 0.0000 22154.8975 -27119.5007 313.1304 -49274.3981 -26947.5835 311.1836 60.6970 73.4450 311641.5065 14.4822 14.9671 LDB: ============= START OF LOAD BALANCING ============== 30447.2 LDB: ============== END OF LOAD BALANCING =============== 30447.2 LDB: =============== DONE WITH MIGRATION ================ 30447.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30447.6 LDB: Largest compute 1480 load 0.043134 is 14.4% of average load 0.299691 LDB: Average compute 0.010187 is 3.4% of average load 0.299691 LDB: TIME 30447.6 LOAD: AVG 0.299691 MAX 0.327003 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30447.6 LOAD: AVG 0.299691 MAX 0.327003 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30447.6 LOAD: AVG 0.299691 MAX 0.316147 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30447.6 LDB: =============== DONE WITH MIGRATION ================ 30447.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46058000 271.03 55.528 -73.4524 55.528 -244.68 -396.047 -73.4524 -396.047 -212.392 GPRESSURE: 46058000 285.076 110.406 -89.0776 -69.7766 -312.788 -241.928 -0.328666 -394.378 -117.189 PRESSAVG: 46058000 21.0157 -0.370137 44.6037 -0.370137 -49.4599 -33.6008 44.6037 -33.6008 9.3186 GPRESSAVG: 46058000 19.5981 2.18383 45.5028 -3.10083 -51.788 -33.1377 46.5313 -34.9915 8.31772 TIMING: 46058000 CPU: 30449.5, 0.00847717/step Wall: 30449.5, 0.00847717/step, 9.2825 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46058000 1930.6127 10378.7561 6851.8999 76.0915 -68028.0900 -404.2910 0.0000 0.0000 22080.0263 -27114.9944 312.0722 -49195.0207 -26946.0964 311.4975 -62.0136 -48.3003 312150.1187 -6.3752 -7.9574 PRESSURE: 46058500 -394.291 -293.963 199.488 -293.963 -780.633 -208.389 199.488 -208.389 137.103 GPRESSURE: 46058500 -439.361 -108.628 353.251 -183.324 -738.995 -242.924 147.242 -415.15 94.2314 PRESSAVG: 46058500 30.8119 -35.0158 -13.4672 -35.0158 -23.0742 -43.9369 -13.4672 -43.9369 30.5054 GPRESSAVG: 46058500 30.0703 -36.1785 -13.6178 -32.958 -24.1262 -44.8519 -14.6916 -45.6333 29.1766 TIMING: 46058500 CPU: 30453.7, 0.00847185/step Wall: 30453.7, 0.00847185/step, 9.2755 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46058500 1880.3924 10408.1418 6948.9276 97.5092 -67858.6174 -513.2018 0.0000 0.0000 21971.3243 -27065.5240 310.5358 -49036.8483 -26892.4815 312.0763 -345.9407 -361.3748 311458.7382 12.7477 11.7069 PRESSURE: 46059000 72.2372 24.9786 152.995 24.9786 -479.894 -222.446 152.995 -222.446 -641.835 GPRESSURE: 46059000 -167.738 -186.736 185.444 -114.76 -360.354 -327.133 123.766 -285.924 -530.455 PRESSAVG: 46059000 12.9638 17.6362 45.2978 17.6362 8.71671 -42.1832 45.2978 -42.1832 17.7703 GPRESSAVG: 46059000 10.6728 18.6952 44.0634 18.1309 6.94238 -42.0194 42.4886 -41.6768 18.1573 TIMING: 46059000 CPU: 30457.9, 0.00837955/step Wall: 30457.9, 0.00837955/step, 9.17328 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46059000 1881.9704 10442.8402 6822.7532 85.7004 -67799.0647 -586.8129 0.0000 0.0000 22027.8646 -27124.7489 311.3350 -49152.6135 -26950.2982 311.3007 -349.8306 -352.8492 312616.6809 13.1503 11.9242 LDB: ============= START OF LOAD BALANCING ============== 30460.7 LDB: ============== END OF LOAD BALANCING =============== 30460.7 LDB: =============== DONE WITH MIGRATION ================ 30460.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30461.1 LDB: Largest compute 1480 load 0.044223 is 14.8% of average load 0.299428 LDB: Average compute 0.010211 is 3.4% of average load 0.299428 LDB: TIME 30461.1 LOAD: AVG 0.299428 MAX 0.325285 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30461.1 LOAD: AVG 0.299428 MAX 0.325285 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30461.1 LOAD: AVG 0.299428 MAX 0.315651 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30461.1 LDB: =============== DONE WITH MIGRATION ================ 30461.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46059500 -179.958 -109.865 -116.611 -109.865 -152.516 -74.9491 -116.611 -74.9491 -303.016 GPRESSURE: 46059500 -76.471 -266.209 -46.708 -293.477 -109.348 -61.4988 -49.405 -33.3109 -374.189 PRESSAVG: 46059500 -0.936466 -75.5319 33.2969 -75.5319 -9.63163 65.4456 33.2969 65.4456 -13.5225 GPRESSAVG: 46059500 -0.171188 -78.9367 32.8413 -75.5001 -8.1362 64.4386 32.2319 66.5319 -12.4025 TIMING: 46059500 CPU: 30462.1, 0.00841598/step Wall: 30462.1, 0.00841598/step, 9.21199 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46059500 1836.4762 10285.2903 6856.8188 79.6967 -67670.9227 -464.6850 0.0000 0.0000 21861.3441 -27215.9816 308.9814 -49077.3257 -27042.2331 310.7542 -211.8302 -186.6692 311137.3636 -8.0302 -6.9033 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: 46060000 -425.787 53.6585 -6.94178 53.6585 -228.012 56.0813 -6.94178 56.0813 28.4686 GPRESSURE: 46060000 -251.093 143.861 -58.2609 181.616 -362.409 -44.0505 -87.5251 102.425 13.6905 PRESSAVG: 46060000 0.96419 1.15645 -83.1337 1.15645 -36.3934 20.8356 -83.1337 20.8356 -5.64822 GPRESSAVG: 46060000 1.21874 0.243343 -83.273 2.19432 -36.9481 21.6569 -80.4739 19.1114 -6.26006 TIMING: 46060000 CPU: 30466.3, 0.00844586/step Wall: 30466.3, 0.00844586/step, 9.24353 hours remaining, 3875.109375 MB of memory 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 1968.6939 10261.1116 6790.7145 88.8088 -67842.1125 -485.3659 0.0000 0.0000 21703.7250 -27514.4247 306.7537 -49218.1497 -27343.8984 309.6163 -208.4435 -199.9372 312516.1109 -13.6925 -13.9965 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46060000 PRESSURE: 46060500 130.833 16.1482 179.782 16.1482 245.002 5.35821 179.782 5.35821 -259.133 GPRESSURE: 46060500 269.044 -22.7981 27.8637 -186.717 309.123 -61.1112 99.7337 -215.371 -324.82 PRESSAVG: 46060500 -32.5129 29.3467 24.6515 29.3467 36.7049 15.1932 24.6515 15.1932 17.0902 GPRESSAVG: 46060500 -32.2429 28.7116 26.3601 27.606 38.3408 15.0373 24.8441 15.2886 17.9871 TIMING: 46060500 CPU: 30470.5, 0.00838993/step Wall: 30470.5, 0.00838993/step, 9.18114 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46060500 1826.2505 10360.4466 6879.8112 84.4074 -67651.7835 -616.8747 0.0000 0.0000 21980.1386 -27137.6037 310.6604 -49117.7423 -26961.2858 309.0822 38.9007 84.4491 310868.2560 7.0941 8.0283 LDB: ============= START OF LOAD BALANCING ============== 30474.2 LDB: ============== END OF LOAD BALANCING =============== 30474.2 LDB: =============== DONE WITH MIGRATION ================ 30474.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30474.5 LDB: Largest compute 2939 load 0.045992 is 15.3% of average load 0.300935 LDB: Average compute 0.010219 is 3.4% of average load 0.300935 LDB: TIME 30474.5 LOAD: AVG 0.300935 MAX 0.329414 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30474.5 LOAD: AVG 0.300935 MAX 0.329414 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30474.5 LOAD: AVG 0.300935 MAX 0.317253 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30474.5 LDB: =============== DONE WITH MIGRATION ================ 30474.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46061000 -444.61 -6.75214 455.735 -6.75214 -25.0188 217.819 455.735 217.819 -35.6128 GPRESSURE: 46061000 -389.201 50.5885 347.697 262.585 37.3619 294.04 287.963 237.389 39.0372 PRESSAVG: 46061000 -12.3268 -29.0935 43.6044 -29.0935 0.92345 -15.2569 43.6044 -15.2569 -8.23356 GPRESSAVG: 46061000 -11.7465 -29.1022 43.9926 -29.426 0.823709 -14.2625 40.1117 -15.7097 -8.2966 TIMING: 46061000 CPU: 30474.8, 0.00842693/step Wall: 30474.8, 0.00842693/step, 9.22047 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46061000 1857.5971 10494.2309 6901.4889 90.5118 -67494.2621 -656.7957 0.0000 0.0000 22009.4974 -26797.7318 311.0754 -48807.2292 -26634.8800 311.1365 -168.4139 -104.2674 312673.8812 -6.5456 -6.4065 PRESSURE: 46061500 -17.0425 0.529201 -341.116 0.529201 232.204 259.923 -341.116 259.923 420.101 GPRESSURE: 46061500 149.009 -13.6712 -407.394 -42.1551 174.417 122.452 -323.875 107.188 309.282 PRESSAVG: 46061500 33.2228 29.0347 96.5658 29.0347 -84.8655 4.85888 96.5658 4.85888 -13.6589 GPRESSAVG: 46061500 32.4375 28.4314 96.4133 30.5061 -86.2504 5.42179 97.2869 5.73283 -14.079 TIMING: 46061500 CPU: 30478.9, 0.00838682/step Wall: 30478.9, 0.00838682/step, 9.17542 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46061500 1916.6080 10287.2731 6870.7327 74.3540 -67185.8985 -756.1971 0.0000 0.0000 22010.9480 -26782.1798 311.0959 -48793.1278 -26613.5798 312.1492 211.7542 210.9029 312845.9510 -21.7672 -22.6306 PRESSURE: 46062000 388.164 87.7499 -61.8337 87.7499 -198.235 -250.332 -61.8337 -250.332 -65.9548 GPRESSURE: 46062000 302.563 126.361 -101.849 -213.839 -125.626 -209.648 -14.0292 -278.887 -26.0333 PRESSAVG: 46062000 18.0714 14.4269 24.9002 14.4269 -85.9112 -45.1653 24.9002 -45.1653 1.45346 GPRESSAVG: 46062000 17.5097 12.4437 25.6264 15.0617 -84.6706 -44.7467 20.9453 -44.2316 1.61226 TIMING: 46062000 CPU: 30483.2, 0.00844309/step Wall: 30483.2, 0.00844309/step, 9.2358 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46062000 1843.4298 10327.2771 6871.1515 83.2925 -67590.9593 -547.9067 0.0000 0.0000 22045.6900 -26968.0251 311.5869 -49013.7152 -26798.6777 311.3848 41.3247 50.3013 311849.9411 -22.1288 -21.8495 LDB: ============= START OF LOAD BALANCING ============== 30487.7 LDB: ============== END OF LOAD BALANCING =============== 30487.7 LDB: =============== DONE WITH MIGRATION ================ 30487.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30488 LDB: Largest compute 2961 load 0.042961 is 14.4% of average load 0.298283 LDB: Average compute 0.010176 is 3.4% of average load 0.298283 LDB: TIME 30488 LOAD: AVG 0.298283 MAX 0.32178 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30488 LOAD: AVG 0.298283 MAX 0.32178 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30488 LOAD: AVG 0.298283 MAX 0.314594 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30488 LDB: =============== DONE WITH MIGRATION ================ 30488 Info: useSync: 1 useProxySync: 0 PRESSURE: 46062500 272.222 -291.189 91.9921 -291.189 -256.553 69.0394 91.9921 69.0394 -223.515 GPRESSURE: 46062500 166.101 -233.732 174.807 -61.2564 -214.573 161.691 -91.0266 204.602 -140.114 PRESSAVG: 46062500 24.9382 10.9326 50.0518 10.9326 -23.5984 -27.0871 50.0518 -27.0871 -4.12024 GPRESSAVG: 46062500 25.4691 12.1186 49.7892 12.6965 -24.7262 -27.8098 49.8935 -25.7101 -4.7223 TIMING: 46062500 CPU: 30487.4, 0.00850594/step Wall: 30487.4, 0.00850594/step, 9.30337 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46062500 1841.1625 10273.7887 6845.1233 79.9122 -67824.8415 -391.4630 0.0000 0.0000 21926.5373 -27249.7806 309.9028 -49176.3179 -27084.0030 310.6722 -69.2822 -62.8621 311506.0820 -0.9268 -1.3265 PRESSURE: 46063000 178.677 -138.445 22.163 -138.445 199.463 38.2924 22.163 38.2924 583.814 GPRESSURE: 46063000 319.381 -91.4921 -75.5099 -150.666 257.651 -76.2139 -208.227 -86.9155 456.455 PRESSAVG: 46063000 76.5097 -6.34085 20.2921 -6.34085 -61.1294 -42.775 20.2921 -42.775 22.6132 GPRESSAVG: 46063000 75.8142 -9.9842 19.9933 -6.61013 -59.5766 -44.0949 22.1189 -43.9827 21.1761 TIMING: 46063000 CPU: 30491.6, 0.00843046/step Wall: 30491.6, 0.00843045/step, 9.21964 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46063000 1865.4408 10317.7653 6819.1228 86.8351 -67910.8472 -521.2830 0.0000 0.0000 22213.6901 -27129.2760 313.9614 -49342.9662 -26956.5918 311.1469 320.6511 344.4957 310415.6250 12.6645 12.4712 PRESSURE: 46063500 277.166 107.83 -261.484 107.83 93.6537 285.4 -261.484 285.4 -511.83 GPRESSURE: 46063500 298.083 -17.3574 -41.0503 -135.642 118.115 160.326 -287.99 400.259 -441.164 PRESSAVG: 46063500 22.9551 28.1104 75.2692 28.1104 -48.3021 -65.1114 75.2692 -65.1114 5.6347 GPRESSAVG: 46063500 21.7323 30.1242 77.4835 25.4638 -48.0315 -65.888 75.6951 -66.384 4.7979 TIMING: 46063500 CPU: 30495.9, 0.00846905/step Wall: 30495.9, 0.00846905/step, 9.26067 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46063500 1909.8076 10421.8733 6865.0368 76.0328 -67683.0117 -530.3364 0.0000 0.0000 21924.5464 -27016.0512 309.8747 -48940.5976 -26840.8039 311.4488 -47.0033 -8.3222 311377.8802 -6.5708 -7.1671 LDB: ============= START OF LOAD BALANCING ============== 30501.2 LDB: ============== END OF LOAD BALANCING =============== 30501.2 LDB: =============== DONE WITH MIGRATION ================ 30501.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30501.6 LDB: Largest compute 128 load 0.043563 is 14.5% of average load 0.299482 LDB: Average compute 0.010212 is 3.4% of average load 0.299482 LDB: TIME 30501.6 LOAD: AVG 0.299482 MAX 0.321071 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30501.6 LOAD: AVG 0.299482 MAX 0.321071 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30501.6 LOAD: AVG 0.299482 MAX 0.31584 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30501.6 LDB: =============== DONE WITH MIGRATION ================ 30501.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46064000 481.411 -335.791 92.1609 -335.791 -52.0274 -419.303 92.1609 -419.303 176.202 GPRESSURE: 46064000 508.845 -254.352 -94.5602 -300.055 35.7236 -398.687 43.6545 -284.669 159.306 PRESSAVG: 46064000 67.9411 63.5154 -10.2596 63.5154 -61.3046 13.8541 -10.2596 13.8541 17.756 GPRESSAVG: 46064000 67.383 63.8482 -12.0884 63.2625 -59.432 14.5678 -9.58979 13.8577 18.6649 TIMING: 46064000 CPU: 30500.1, 0.00849151/step Wall: 30500.1, 0.00849151/step, 9.28405 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46064000 1809.0302 10251.3077 6852.3840 77.6898 -67771.9769 -569.8326 0.0000 0.0000 22051.5215 -27299.8763 311.6693 -49351.3979 -27124.9626 310.3570 201.8619 234.6249 311546.5728 8.1308 8.8720 PRESSURE: 46064500 590.741 -33.8825 208.637 -33.8825 313.158 -34.7068 208.637 -34.7068 124.971 GPRESSURE: 46064500 576.304 -155.564 238.948 -58.2116 297.246 -19.9132 346.582 -329.446 201.057 PRESSAVG: 46064500 55.8829 -51.6371 -14.414 -51.6371 -37.3863 16.2916 -14.414 16.2916 -10.0825 GPRESSAVG: 46064500 56.8505 -52.7345 -14.1357 -54.6538 -39.3017 16.9197 -15.1862 16.767 -8.95286 TIMING: 46064500 CPU: 30504.3, 0.00842316/step Wall: 30504.3, 0.00842316/step, 9.20816 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46064500 1857.1003 10325.0167 6855.9133 90.8435 -68151.7425 -355.4135 0.0000 0.0000 21938.6122 -27439.6701 310.0735 -49378.2823 -27268.1579 310.1047 342.9567 358.2025 312635.5110 2.8047 2.8653 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 -270.28 -151.87 -32.9634 -151.87 59.3663 165.52 -32.9634 165.52 -323.9 GPRESSURE: 46065000 -76.5949 -198.535 0.668595 82.2449 9.98603 92.5601 155.519 261.686 -392.735 PRESSAVG: 46065000 34.637 -107.131 18.6706 -107.131 -46.6691 -4.2585 18.6706 -4.2585 15.3433 GPRESSAVG: 46065000 34.5266 -105.044 19.2288 -105.31 -46.9877 -3.06715 18.7005 -5.24476 13.8184 TIMING: 46065000 CPU: 30508.5, 0.00840645/step Wall: 30508.5, 0.00840645/step, 9.18872 hours remaining, 3875.109375 MB of memory 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 1846.8985 10264.0774 6885.0627 90.6317 -67844.3488 -553.5219 0.0000 0.0000 21799.4651 -27511.7352 308.1068 -49311.2003 -27342.0056 309.4657 -178.2713 -153.1147 312537.0173 1.1037 0.4524 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46065000 PRESSURE: 46065500 -663.076 -198.743 -148.548 -198.743 -136.271 -454.29 -148.548 -454.29 -81.5015 GPRESSURE: 46065500 -662.133 -322.514 -126.719 -196.046 -16.0263 -532.977 -82.5402 -347.807 -99.539 PRESSAVG: 46065500 68.943 -52.7313 21.743 -52.7313 -69.9131 -0.779911 21.743 -0.779911 26.0458 GPRESSAVG: 46065500 68.439 -56.0949 20.7486 -52.5624 -70.9139 -1.23107 21.2247 -0.362154 25.7796 TIMING: 46065500 CPU: 30512.8, 0.00847378/step Wall: 30512.8, 0.00847378/step, 9.26113 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46065500 1873.2411 10241.9425 6846.0480 83.0092 -67915.2004 -511.1257 0.0000 0.0000 22001.0114 -27381.0740 310.9554 -49382.0854 -27207.0089 309.0219 -293.6161 -259.2328 311299.6153 8.3586 7.7682 LDB: ============= START OF LOAD BALANCING ============== 30514.7 LDB: ============== END OF LOAD BALANCING =============== 30514.7 LDB: =============== DONE WITH MIGRATION ================ 30514.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30515.1 LDB: Largest compute 2961 load 0.043933 is 14.7% of average load 0.299567 LDB: Average compute 0.010193 is 3.4% of average load 0.299567 LDB: TIME 30515.1 LOAD: AVG 0.299567 MAX 0.322521 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30515.1 LOAD: AVG 0.299567 MAX 0.322521 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30515.1 LOAD: AVG 0.299567 MAX 0.316003 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30515.1 LDB: =============== DONE WITH MIGRATION ================ 30515.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46066000 347.75 -304.812 529.581 -304.812 140.59 -320.537 529.581 -320.537 -524.124 GPRESSURE: 46066000 292.005 -344.351 427.37 -317.788 229.917 -330.026 256.513 -240.655 -484.56 PRESSAVG: 46066000 52.6 -19.5964 -33.3164 -19.5964 -28.922 12.0424 -33.3164 12.0424 -12.2384 GPRESSAVG: 46066000 52.3577 -18.426 -33.5552 -20.0074 -28.968 9.63756 -33.5564 10.3204 -11.0519 TIMING: 46066000 CPU: 30517, 0.00843903/step Wall: 30517, 0.00843903/step, 9.22198 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46066000 1878.2584 10238.5301 6823.1535 79.1276 -67837.3385 -430.6947 0.0000 0.0000 21928.3906 -27320.5730 309.9290 -49248.9636 -27140.1543 309.0720 -11.9279 12.4540 313268.2710 3.8132 4.1126 PRESSURE: 46066500 -223.226 -201.425 103.722 -201.425 264.807 -211.338 103.722 -211.338 400.015 GPRESSURE: 46066500 -175.971 -277.846 41.0002 -339.415 245.295 -127.613 -17.2876 -162.846 437.439 PRESSAVG: 46066500 56.0602 3.90409 5.9199 3.90409 -40.4481 16.2975 5.9199 16.2975 40.171 GPRESSAVG: 46066500 53.6722 4.50384 5.94393 2.73717 -41.7165 16.3014 6.70089 19.1118 38.7471 TIMING: 46066500 CPU: 30521.2, 0.00844123/step Wall: 30521.2, 0.00844123/step, 9.22321 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46066500 1859.6746 10348.9843 6805.7595 84.6140 -67759.8505 -513.7454 0.0000 0.0000 22124.0377 -27050.5258 312.6942 -49174.5636 -26882.2358 309.6480 147.1989 168.9211 311379.8459 18.5944 16.9009 PRESSURE: 46067000 768.832 -349.419 21.8803 -349.419 253.429 -456.752 21.8803 -456.752 487.552 GPRESSURE: 46067000 698.327 -302.125 114.873 -171.714 268.322 -411.554 -67.2322 -378.623 570.932 PRESSAVG: 46067000 51.3919 -46.8521 13.2901 -46.8521 9.40971 -20.0543 13.2901 -20.0543 35.9153 GPRESSAVG: 46067000 53.008 -46.2494 11.504 -44.9335 8.2974 -20.5244 11.7828 -20.8341 36.6564 TIMING: 46067000 CPU: 30525.4, 0.00841045/step Wall: 30525.4, 0.00841045/step, 9.18842 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46067000 1886.9995 10504.3763 6855.4811 92.8997 -67809.3399 -525.2647 0.0000 0.0000 22036.9161 -26957.9319 311.4629 -48994.8480 -26795.3469 311.8453 503.2711 512.5268 310560.2856 32.2390 32.6540 LDB: ============= START OF LOAD BALANCING ============== 30528.2 LDB: ============== END OF LOAD BALANCING =============== 30528.2 LDB: =============== DONE WITH MIGRATION ================ 30528.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30528.6 LDB: Largest compute 1392 load 0.041416 is 13.8% of average load 0.299338 LDB: Average compute 0.010219 is 3.4% of average load 0.299338 LDB: TIME 30528.6 LOAD: AVG 0.299338 MAX 0.325986 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30528.6 LOAD: AVG 0.299338 MAX 0.325986 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30528.6 LOAD: AVG 0.299338 MAX 0.315508 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30528.6 LDB: =============== DONE WITH MIGRATION ================ 30528.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46067500 -473.47 9.80911 53.348 9.80911 -199.647 -386.796 53.348 -386.796 -179.164 GPRESSURE: 46067500 -319.89 108.118 147.259 -127.617 -303.942 -471.934 44.9028 -100.606 -143.066 PRESSAVG: 46067500 74.3985 -60.4154 -12.3051 -60.4154 -92.9195 -28.9551 -12.3051 -28.9551 15.6618 GPRESSAVG: 46067500 73.5104 -59.7486 -12.335 -60.5612 -93.4688 -26.8956 -12.6023 -30.5916 15.9496 TIMING: 46067500 CPU: 30529.6, 0.00841771/step Wall: 30529.6, 0.00841771/step, 9.19518 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46067500 1901.5918 10523.1191 6867.5485 80.3940 -67735.4654 -586.2712 0.0000 0.0000 22020.8430 -26928.2403 311.2357 -48949.0833 -26753.1589 312.3798 -284.0935 -255.6324 311306.3877 -0.9531 -1.3363 PRESSURE: 46068000 141.38 188.162 576.101 188.162 52.7347 169.532 576.101 169.532 398.554 GPRESSURE: 46068000 253.871 341.059 533.313 303.929 -24.0706 179.023 771.094 221.007 386.491 PRESSAVG: 46068000 76.1314 -33.691 -16.3016 -33.691 4.16314 -56.8829 -16.3016 -56.8829 17.8199 GPRESSAVG: 46068000 75.3923 -34.6403 -15.825 -32.6783 3.46534 -58.1269 -17.7995 -56.2383 15.878 TIMING: 46068000 CPU: 30533.8, 0.00840453/step Wall: 30533.8, 0.00840453/step, 9.17962 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46068000 1842.5849 10451.1339 6861.8408 80.2755 -67855.5417 -512.5692 0.0000 0.0000 21869.0648 -27263.2111 309.0905 -49132.2759 -27097.9622 311.7097 197.5563 205.4306 311345.6574 32.7048 31.5786 PRESSURE: 46068500 -74.9927 -421.942 270.416 -421.942 -50.5556 136.73 270.416 136.73 468.064 GPRESSURE: 46068500 43.0935 -290.237 356.853 -349.896 -209.485 67.1108 162.664 147.268 578.296 PRESSAVG: 46068500 81.4682 14.8035 -31.0854 14.8035 -95.9054 -14.1054 -31.0854 -14.1054 34.9059 GPRESSAVG: 46068500 81.7495 16.5214 -31.9109 15.0696 -95.3712 -13.7306 -31.5353 -13.8961 35.1243 TIMING: 46068500 CPU: 30538.1, 0.00848517/step Wall: 30538.1, 0.00848517/step, 9.26651 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46068500 1868.8033 10418.9254 6871.6603 67.9121 -67829.4265 -479.9619 0.0000 0.0000 21819.1379 -27262.9493 308.3849 -49082.0872 -27094.3476 310.3098 114.1718 137.3016 310654.5915 6.8229 7.1675 LDB: ============= START OF LOAD BALANCING ============== 30541.7 LDB: ============== END OF LOAD BALANCING =============== 30541.7 LDB: =============== DONE WITH MIGRATION ================ 30541.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30542 LDB: Largest compute 140 load 0.041867 is 14.0% of average load 0.300117 LDB: Average compute 0.010248 is 3.4% of average load 0.300117 LDB: TIME 30542 LOAD: AVG 0.300117 MAX 0.324389 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30542.1 LOAD: AVG 0.300117 MAX 0.324389 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30542.1 LOAD: AVG 0.300117 MAX 0.316081 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30542.1 LDB: =============== DONE WITH MIGRATION ================ 30542.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46069000 364.982 513.341 -342.599 513.341 -165.893 -268.844 -342.599 -268.844 -357.665 GPRESSURE: 46069000 360.063 512.261 -343.559 535.752 -210.658 -108.068 -313.616 -475.741 -295.162 PRESSAVG: 46069000 -13.7518 4.66232 -14.282 4.66232 -13.3181 41.5968 -14.282 41.5968 -9.61313 GPRESSAVG: 46069000 -11.8621 4.6452 -12.6289 4.96336 -13.8967 42.7522 -14.6303 42.232 -10.9075 TIMING: 46069000 CPU: 30542.3, 0.00841819/step Wall: 30542.3, 0.0084182/step, 9.1922 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46069000 1906.9493 10364.8662 6880.4712 85.8650 -67902.6286 -533.2552 0.0000 0.0000 21778.2202 -27419.5119 307.8066 -49197.7321 -27249.7827 309.9646 -52.8588 -48.5858 310663.5560 -12.2277 -12.2221 PRESSURE: 46069500 -142.622 49.2058 -522.551 49.2058 62.0783 -150.291 -522.551 -150.291 67.4727 GPRESSURE: 46069500 -255.48 12.3457 -543.824 60.8605 133.346 166.105 -545.38 -137.283 165.889 PRESSAVG: 46069500 33.3945 32.2796 -77.3781 32.2796 -54.8203 18.7885 -77.3781 18.7885 -5.44274 GPRESSAVG: 46069500 33.2855 33.2329 -79.5446 33.4281 -57.0645 18.4149 -75.9412 17.8268 -5.00893 TIMING: 46069500 CPU: 30546.5, 0.00850024/step Wall: 30546.5, 0.00850024/step, 9.2806 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46069500 1849.0042 10347.3323 6855.2301 72.5654 -67902.1953 -485.7561 0.0000 0.0000 21894.6478 -27369.1715 309.4521 -49263.8193 -27199.4485 309.8177 -4.3569 14.5851 312558.8017 -8.9562 -9.5960 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 -148.787 -127.921 118.062 -127.921 50.2497 68.4354 118.062 68.4354 258.421 GPRESSURE: 46070000 -151.657 -26.0416 112.428 -85.297 125.104 37.1129 -15.7394 -149.114 243.253 PRESSAVG: 46070000 43.772 -60.5773 -46.9706 -60.5773 -21.6562 -25.4687 -46.9706 -25.4687 -32.7399 GPRESSAVG: 46070000 42.1368 -62.5772 -45.8493 -59.4252 -21.2995 -25.8262 -46.4015 -25.0334 -32.6032 TIMING: 46070000 CPU: 30550.8, 0.00849212/step Wall: 30550.8, 0.00849212/step, 9.27056 hours remaining, 3875.109375 MB of memory 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 1865.3939 10342.1662 6894.1785 86.2401 -68008.9241 -521.2818 0.0000 0.0000 21986.4114 -27355.8158 310.7491 -49342.2273 -27176.6121 309.3590 53.2944 72.2333 311113.5387 -3.5413 -3.9220 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46070000 LDB: ============= START OF LOAD BALANCING ============== 30555.3 LDB: ============== END OF LOAD BALANCING =============== 30555.3 LDB: =============== DONE WITH MIGRATION ================ 30555.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30555.6 LDB: Largest compute 128 load 0.041503 is 13.8% of average load 0.300173 LDB: Average compute 0.010202 is 3.4% of average load 0.300173 LDB: TIME 30555.6 LOAD: AVG 0.300173 MAX 0.323487 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30555.6 LOAD: AVG 0.300173 MAX 0.323487 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30555.6 LOAD: AVG 0.300173 MAX 0.316664 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30555.6 LDB: =============== DONE WITH MIGRATION ================ 30555.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46070500 -182.661 -23.8977 -380.403 -23.8977 -82.4756 24.031 -380.403 24.031 -39.3459 GPRESSURE: 46070500 -227.213 154.335 -238.084 -15.6323 46.5026 108.942 -466.218 11.7807 -83.1567 PRESSAVG: 46070500 -18.5463 -47.7414 -62.421 -47.7414 -36.4302 23.3644 -62.421 23.3644 11.0133 GPRESSAVG: 46070500 -18.093 -45.2167 -60.6808 -47.572 -36.3703 21.266 -64.4249 25.0118 10.3308 TIMING: 46070500 CPU: 30555, 0.00847384/step Wall: 30555, 0.00847384/step, 9.24943 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46070500 1842.1721 10316.7139 6877.6004 81.9328 -67843.8847 -611.2989 0.0000 0.0000 21867.8137 -27468.9507 309.0729 -49336.7645 -27300.2244 309.7695 -101.4940 -87.9556 310450.5137 -14.6544 -14.7108 PRESSURE: 46071000 -271.579 -276.335 80.6474 -276.335 -504.154 -35.4682 80.6474 -35.4682 -381.045 GPRESSURE: 46071000 -239.581 -419.426 193.377 -220.915 -460.193 -132.583 217.83 47.1999 -380.244 PRESSAVG: 46071000 27.8683 37.2436 -0.255485 37.2436 28.3302 -0.0552868 -0.255485 -0.0552867 -9.59623 GPRESSAVG: 46071000 25.6549 39.1812 0.29402 37.4132 26.32 0.609974 1.99491 0.284662 -8.93971 TIMING: 46071000 CPU: 30559.2, 0.00841941/step Wall: 30559.2, 0.00841941/step, 9.18885 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46071000 1881.9446 10260.3718 6795.4350 84.7417 -67707.7349 -710.8562 0.0000 0.0000 22046.3090 -27349.7890 311.5957 -49396.0979 -27169.1572 310.3407 -385.5926 -360.0059 311591.7253 15.5341 14.3451 PRESSURE: 46071500 172.65 -100.888 136.527 -100.888 383.718 73.8991 136.527 73.8991 105.016 GPRESSURE: 46071500 284.473 -226.081 279.546 -63.0291 309.629 -84.6106 98.9138 -58.1262 132.557 PRESSAVG: 46071500 -11.5 10.8926 -32.8592 10.8926 63.4661 -43.053 -32.8592 -43.053 0.443121 GPRESSAVG: 46071500 -11.7039 12.6394 -33.449 9.67832 63.087 -43.4341 -33.9353 -43.3639 0.0604262 TIMING: 46071500 CPU: 30563.5, 0.00851597/step Wall: 30563.5, 0.00851597/step, 9.29305 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46071500 1893.7979 10378.1398 6854.8730 90.1455 -67703.0839 -701.6327 0.0000 0.0000 21948.2158 -27239.5445 310.2092 -49187.7604 -27054.2880 309.5352 220.4615 242.2200 311398.4854 17.4697 17.1478 LDB: ============= START OF LOAD BALANCING ============== 30568.9 LDB: ============== END OF LOAD BALANCING =============== 30568.9 LDB: =============== DONE WITH MIGRATION ================ 30568.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30569.2 LDB: Largest compute 1480 load 0.041141 is 13.7% of average load 0.300116 LDB: Average compute 0.010208 is 3.4% of average load 0.300116 LDB: TIME 30569.2 LOAD: AVG 0.300116 MAX 0.326051 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30569.2 LOAD: AVG 0.300116 MAX 0.326051 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30569.2 LOAD: AVG 0.300116 MAX 0.316489 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30569.2 LDB: =============== DONE WITH MIGRATION ================ 30569.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46072000 170.148 -277.843 282.886 -277.843 669.472 -329.92 282.886 -329.92 53.2722 GPRESSURE: 46072000 335.801 -201.264 358.68 -330.739 666.838 -206.717 168.661 -271.955 -52.5491 PRESSAVG: 46072000 24.7978 45.0005 -15.1554 45.0005 8.52447 -7.61648 -15.1554 -7.61648 0.480183 GPRESSAVG: 46072000 25.1881 46.6919 -15.7484 47.7541 9.26769 -7.77313 -14.19 -7.96342 0.655993 TIMING: 46072000 CPU: 30567.7, 0.00853812/step Wall: 30567.7, 0.00853812/step, 9.31604 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46072000 1911.8526 10269.4807 6850.6149 83.1974 -67885.2112 -590.4598 0.0000 0.0000 22051.6481 -27308.8773 311.6711 -49360.5254 -27136.1334 310.6670 297.6309 316.6964 311649.5716 11.2675 11.7039 PRESSURE: 46072500 620.564 -11.2404 -105.581 -11.2404 282.305 -350.196 -105.581 -350.196 -165.486 GPRESSURE: 46072500 781.665 -88.874 -164.868 -18.6521 171.751 -385.845 -44.0662 -349.348 -145.432 PRESSAVG: 46072500 21.2648 49.7737 16.1771 49.7737 -3.04432 -46.9566 16.1771 -46.9566 15.8514 GPRESSAVG: 46072500 19.9885 47.6747 17.5605 47.6146 -2.5597 -47.2949 16.9708 -44.9938 19.3097 TIMING: 46072500 CPU: 30571.9, 0.00841183/step Wall: 30571.9, 0.00841183/step, 9.17708 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46072500 1862.2608 10351.3218 6857.8520 83.9279 -67595.4883 -708.6064 0.0000 0.0000 21808.2710 -27340.4612 308.2313 -49148.7322 -27177.2048 309.1507 245.7945 269.3279 311953.8899 11.3573 12.2461 PRESSURE: 46073000 2.99516 169.076 108.208 169.076 -47.9829 125.759 108.208 125.759 242.603 GPRESSURE: 46073000 -27.4474 367.402 256.88 171.097 -55.9615 171.444 247.445 -34.5065 371.252 PRESSAVG: 46073000 -52.4944 -28.7901 4.90384 -28.7901 19.9594 -28.1285 4.90384 -28.1285 2.13871 GPRESSAVG: 46073000 -52.5807 -26.7439 6.37033 -27.8862 19.1365 -29.3993 3.91374 -27.5407 2.291 TIMING: 46073000 CPU: 30576.2, 0.00841169/step Wall: 30576.2, 0.00841169/step, 9.17576 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46073000 1897.0434 10338.7995 6905.6132 89.7773 -67666.1826 -502.4357 0.0000 0.0000 21757.8837 -27179.5012 307.5191 -48937.3848 -27018.8835 309.9920 65.8718 95.9477 311600.2707 -10.1321 -10.3844 PRESSURE: 46073500 -200.875 -27.9268 102.04 -27.9268 -667.702 273.352 102.04 273.352 265.55 GPRESSURE: 46073500 -404.34 139.543 119.152 76.1479 -437.51 99.8883 216.43 32.7499 289.704 PRESSAVG: 46073500 24.559 -7.08836 -31.2855 -7.08836 -10.9334 -47.1991 -31.2855 -47.1991 1.38606 GPRESSAVG: 46073500 24.4942 -7.07321 -32.3944 -7.01892 -9.73744 -45.8281 -28.9593 -47.3184 1.51548 TIMING: 46073500 CPU: 30580.4, 0.00841066/step Wall: 30580.4, 0.00841066/step, 9.17346 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46073500 1892.6938 10411.0203 6846.2855 81.0131 -67576.7999 -632.3670 0.0000 0.0000 21834.9114 -27143.2428 308.6078 -48978.1542 -26972.7400 310.7800 -201.0091 -184.0484 314073.6432 5.0039 5.4241 LDB: ============= START OF LOAD BALANCING ============== 30582.3 LDB: ============== END OF LOAD BALANCING =============== 30582.3 LDB: =============== DONE WITH MIGRATION ================ 30582.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30582.7 LDB: Largest compute 87 load 0.045194 is 15.1% of average load 0.299120 LDB: Average compute 0.010195 is 3.4% of average load 0.299120 LDB: TIME 30582.7 LOAD: AVG 0.29912 MAX 0.326727 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30582.7 LOAD: AVG 0.29912 MAX 0.326727 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30582.7 LOAD: AVG 0.29912 MAX 0.315572 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30582.7 LDB: =============== DONE WITH MIGRATION ================ 30582.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46074000 -636.508 283.909 91.7783 283.909 86.1513 -178.121 91.7783 -178.121 -180.318 GPRESSURE: 46074000 -520.067 305.189 268.007 236.502 50.48 -137.06 -53.6569 50.0363 -182.486 PRESSAVG: 46074000 19.3039 -8.35318 60.677 -8.35318 -23.4694 -7.24007 60.677 -7.24007 -29.5866 GPRESSAVG: 46074000 20.8823 -8.65752 61.9739 -6.3377 -24.3497 -7.24394 60.6406 -3.63196 -27.5341 TIMING: 46074000 CPU: 30584.6, 0.0084973/step Wall: 30584.6, 0.0084973/step, 9.26678 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46074000 1881.7289 10397.8007 6835.6653 76.5910 -67891.4537 -488.3026 0.0000 0.0000 22067.9180 -27120.0524 311.9011 -49187.9705 -26951.1490 310.7013 -243.5582 -217.3577 312345.0661 -11.2507 -10.3339 PRESSURE: 46074500 -469.109 222.511 -277.745 222.511 -19.9278 163.349 -277.745 163.349 -329.308 GPRESSURE: 46074500 -494.771 144.119 -111.355 451.866 -93.7187 87.6275 -392.874 52.2323 -234.098 PRESSAVG: 46074500 31.9432 25.0546 -27.3248 25.0546 -71.4405 -20.841 -27.3248 -20.841 2.88207 GPRESSAVG: 46074500 31.6295 26.4419 -29.5681 26.4631 -71.1854 -19.868 -26.0255 -20.7337 3.8027 TIMING: 46074500 CPU: 30588.8, 0.00844423/step Wall: 30588.8, 0.00844423/step, 9.20773 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46074500 1886.5457 10396.3430 6826.5563 87.5866 -68088.3790 -436.3909 0.0000 0.0000 21989.3316 -27338.4067 310.7904 -49327.7383 -27167.4030 310.6910 -272.7817 -274.1959 312623.5326 -12.2051 -11.9177 WRITING COORDINATES TO DCD FILE AT STEP 46075000 WRITING COORDINATES TO RESTART FILE AT STEP 46075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46075000 -543.9 437.598 365.9 437.598 -74.8133 210.665 365.9 210.665 -944.334 GPRESSURE: 46075000 -558.184 322.39 251.57 255.185 -84.1667 93.5278 343.21 299.778 -842.537 PRESSAVG: 46075000 7.00218 -28.5895 11.2995 -28.5895 3.77822 -32.5105 11.2995 -32.5105 -3.94237 GPRESSAVG: 46075000 7.85388 -27.7224 9.85371 -27.9015 4.4782 -34.0147 10.8357 -34.8811 -4.0909 TIMING: 46075000 CPU: 30593.1, 0.00852035/step Wall: 30593.1, 0.00852036/step, 9.28955 hours remaining, 3875.109375 MB of memory 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 1908.9316 10250.0032 6815.9113 96.0507 -67500.7087 -698.4706 0.0000 0.0000 21874.4565 -27253.8260 309.1667 -49128.2825 -27082.7685 309.8186 -521.0160 -494.9627 312187.2173 2.2793 2.7471 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46075000 LDB: ============= START OF LOAD BALANCING ============== 30596 LDB: ============== END OF LOAD BALANCING =============== 30596 LDB: =============== DONE WITH MIGRATION ================ 30596 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30596.3 LDB: Largest compute 3191 load 0.042546 is 14.2% of average load 0.299630 LDB: Average compute 0.010207 is 3.4% of average load 0.299630 LDB: TIME 30596.3 LOAD: AVG 0.29963 MAX 0.324358 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30596.3 LOAD: AVG 0.29963 MAX 0.324358 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30596.3 LOAD: AVG 0.29963 MAX 0.316048 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30596.3 LDB: =============== DONE WITH MIGRATION ================ 30596.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46075500 -387.448 -196.926 -11.1536 -196.926 -377.984 -167.065 -11.1536 -167.065 -159.423 GPRESSURE: 46075500 -313.191 -95.2292 91.2545 -107.454 -366.544 -203.488 222.484 -26.6783 -267.138 PRESSAVG: 46075500 21.3669 20.7368 43.5894 20.7368 -60.1474 -59.4616 43.5894 -59.4616 12.3062 GPRESSAVG: 46075500 22.0293 20.7497 44.7231 19.1898 -57.8685 -58.8709 44.1992 -60.0007 12.3297 TIMING: 46075500 CPU: 30597.4, 0.00860783/step Wall: 30597.4, 0.00860783/step, 9.38373 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46075500 1854.8111 10298.5977 6852.5682 78.3539 -68036.4746 -412.7735 0.0000 0.0000 22047.5779 -27317.3392 311.6136 -49364.9171 -27138.1882 309.5241 -308.2849 -315.6244 311349.8943 -8.8248 -7.8365 PRESSURE: 46076000 -148.246 66.4249 -350.433 66.4249 -134.776 532.938 -350.433 532.938 -405.558 GPRESSURE: 46076000 -117.229 194.729 -247.022 78.8541 -193.259 363.383 -332.243 588.182 -270.518 PRESSAVG: 46076000 45.5902 -62.3123 2.21929 -62.3123 -12.6044 -12.7781 2.21929 -12.7781 1.6673 GPRESSAVG: 46076000 43.9637 -63.4131 3.23445 -59.8675 -13.634 -14.5531 1.67564 -11.7641 1.99259 TIMING: 46076000 CPU: 30601.6, 0.00845281/step Wall: 30601.6, 0.00845281/step, 9.21356 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46076000 1830.2927 10298.9408 6867.1167 80.0448 -67846.7781 -655.6671 0.0000 0.0000 21932.6899 -27493.3603 309.9898 -49426.0502 -27316.4764 308.8972 -229.5266 -193.6686 311191.3460 11.5510 10.7741 PRESSURE: 46076500 463.753 319.821 -344.559 319.821 224.815 -193.898 -344.559 -193.898 -344.845 GPRESSURE: 46076500 353.856 135.498 -237.476 362.231 264.203 -93.4446 -225.328 -198.966 -168.827 PRESSAVG: 46076500 -9.04151 -29.1946 55.6717 -29.1946 -10.0924 26.792 55.6717 26.792 38.1472 GPRESSAVG: 46076500 -8.2979 -29.0667 56.2258 -29.0328 -8.97345 27.637 55.0109 27.6151 37.6826 TIMING: 46076500 CPU: 30605.8, 0.00841897/step Wall: 30605.8, 0.00841897/step, 9.17551 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46076500 1913.4075 10396.4980 6861.1901 85.5101 -68053.0390 -306.1786 0.0000 0.0000 21775.1390 -27327.4728 307.7630 -49102.6118 -27169.1300 309.7447 114.5743 149.7438 311244.1481 6.3378 6.8037 LDB: ============= START OF LOAD BALANCING ============== 30609.5 LDB: ============== END OF LOAD BALANCING =============== 30609.5 LDB: =============== DONE WITH MIGRATION ================ 30609.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30609.8 LDB: Largest compute 89 load 0.042555 is 14.2% of average load 0.298665 LDB: Average compute 0.010215 is 3.4% of average load 0.298665 LDB: TIME 30609.8 LOAD: AVG 0.298665 MAX 0.3304 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30609.8 LOAD: AVG 0.298665 MAX 0.3304 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30609.8 LOAD: AVG 0.298665 MAX 0.315053 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30609.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30609.8 PRESSURE: 46077000 -487.452 25.7334 59.417 25.7334 638.212 133.685 59.417 133.685 -151.873 GPRESSURE: 46077000 -426.469 -28.4021 36.2938 11.1265 695.868 132.492 58.3561 -42.6599 -209.774 PRESSAVG: 46077000 -47.3414 4.2928 -16.9813 4.2928 33.6961 31.9153 -16.9813 31.9153 3.28143 GPRESSAVG: 46077000 -47.3528 4.96721 -17.7779 3.84029 33.1749 31.3081 -16.1016 31.9022 3.11325 TIMING: 46077000 CPU: 30610.1, 0.00843721/step Wall: 30610.1, 0.00843721/step, 9.19422 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46077000 1896.7825 10357.8680 6848.3951 91.8933 -67924.5622 -665.2930 0.0000 0.0000 22010.8040 -27384.1123 311.0938 -49394.9163 -27208.8363 310.5060 -0.3709 19.8750 310429.2094 -3.4546 -3.6882 PRESSURE: 46077500 -165.853 -534.913 -133.089 -534.913 -38.196 -584.974 -133.089 -584.974 89.8673 GPRESSURE: 46077500 -229.729 -482.022 -209.545 -272.633 26.0324 -481.544 -248.57 -524.486 176.771 PRESSAVG: 46077500 -24.1409 -24.0269 22.7232 -24.0269 1.34139 23.145 22.7232 23.145 -26.1256 GPRESSAVG: 46077500 -25.4474 -22.8599 25.4156 -23.4893 0.633007 22.7227 22.5166 23.6049 -25.1284 TIMING: 46077500 CPU: 30614.3, 0.00844087/step Wall: 30614.3, 0.00844087/step, 9.19703 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46077500 1892.8189 10282.2558 6873.8819 89.7505 -68003.9326 -558.3601 0.0000 0.0000 21875.4374 -27548.1482 309.1806 -49423.5856 -27379.6519 309.6628 -38.0605 -8.9751 310867.3159 -16.3084 -16.6476 PRESSURE: 46078000 -69.2421 383.684 -58.8543 383.684 70.7569 -330.582 -58.8543 -330.582 133.376 GPRESSURE: 46078000 -79.9091 379.854 58.6819 425.204 -68.6742 -153.268 -112.35 -248.111 222.894 PRESSAVG: 46078000 -49.7429 -61.4571 35.8055 -61.4571 21.7347 -41.7233 35.8055 -41.7233 6.45153 GPRESSAVG: 46078000 -51.3845 -60.2426 33.7172 -59.285 21.3511 -40.7294 38.8423 -43.1102 6.0275 TIMING: 46078000 CPU: 30618.5, 0.00843115/step Wall: 30618.5, 0.00843115/step, 9.18527 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46078000 1857.3486 10278.0844 6808.8233 78.1544 -67885.9956 -468.2559 0.0000 0.0000 22076.2985 -27255.5424 312.0195 -49331.8409 -27075.2641 309.4907 44.9635 24.7703 311543.4025 -7.1856 -8.0020 LDB: ============= START OF LOAD BALANCING ============== 30623 LDB: ============== END OF LOAD BALANCING =============== 30623 LDB: =============== DONE WITH MIGRATION ================ 30623 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30623.3 LDB: Largest compute 145 load 0.041539 is 13.8% of average load 0.299973 LDB: Average compute 0.010207 is 3.4% of average load 0.299973 LDB: TIME 30623.3 LOAD: AVG 0.299973 MAX 0.328638 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30623.3 LOAD: AVG 0.299973 MAX 0.328638 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30623.3 LOAD: AVG 0.299973 MAX 0.316211 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30623.3 LDB: =============== DONE WITH MIGRATION ================ 30623.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46078500 -137.406 -220.858 303.966 -220.858 -307.474 363.626 303.966 363.626 122.373 GPRESSURE: 46078500 29.361 -345.729 246.001 -178.661 -380.824 326.015 566.626 481.249 114.396 PRESSAVG: 46078500 -18.2902 0.0340833 3.92565 0.0340833 33.6795 -22.0866 3.92565 -22.0866 1.2341 GPRESSAVG: 46078500 -18.854 -0.832005 5.26846 -0.543717 32.8242 -21.3409 4.608 -23.7651 0.909029 TIMING: 46078500 CPU: 30622.7, 0.00844857/step Wall: 30622.7, 0.00844857/step, 9.20308 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46078500 1867.3389 10252.2362 6810.2671 73.3964 -67739.9868 -562.9241 0.0000 0.0000 21872.7991 -27426.8732 309.1433 -49299.6723 -27255.2016 310.3697 -107.5021 -79.0224 312521.6025 5.5412 4.9598 PRESSURE: 46079000 -53.3653 -344.631 -418.026 -344.631 -562.76 123.736 -418.026 123.736 -532.406 GPRESSURE: 46079000 -55.5719 -450.39 -415.855 -401.026 -542.423 61.9559 -233.319 -9.18643 -505.867 PRESSAVG: 46079000 -11.8065 -11.3599 -51.9833 -11.3599 5.62977 -7.55223 -51.9833 -7.55223 16.9498 GPRESSAVG: 46079000 -12.7572 -10.764 -51.3158 -10.5312 5.37346 -6.79285 -52.5409 -7.71432 16.9851 TIMING: 46079000 CPU: 30626.9, 0.00844751/step Wall: 30626.9, 0.00844751/step, 9.20074 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46079000 1885.5197 10362.9567 6837.3748 92.6683 -67793.0337 -669.4148 0.0000 0.0000 21819.7304 -27464.1986 308.3933 -49283.9289 -27301.8286 309.4902 -382.8438 -367.9540 310888.7376 3.5910 3.2005 PRESSURE: 46079500 233.725 273.483 -247.142 273.483 265.564 104.537 -247.142 104.537 170.37 GPRESSURE: 46079500 242.538 292.696 -246.867 266.058 243.469 126.139 -226.638 220.746 238.52 PRESSAVG: 46079500 23.1542 22.1679 -43.7066 22.1679 -12.0342 -38.57 -43.7066 -38.57 -3.94248 GPRESSAVG: 46079500 23.4614 20.926 -45.131 22.4063 -11.0498 -39.4859 -45.9738 -38.8245 -3.29203 TIMING: 46079500 CPU: 30631.2, 0.00844536/step Wall: 30631.2, 0.00844536/step, 9.19724 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46079500 1870.0699 10354.8779 6815.0911 84.3684 -67592.8625 -718.1295 0.0000 0.0000 21957.6237 -27228.9610 310.3422 -49186.5847 -27065.4588 309.8962 223.2196 241.5091 311658.8236 2.3925 3.0399 LDB: ============= START OF LOAD BALANCING ============== 30636.5 LDB: ============== END OF LOAD BALANCING =============== 30636.5 LDB: =============== DONE WITH MIGRATION ================ 30636.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30636.9 LDB: Largest compute 145 load 0.044950 is 15.0% of average load 0.300177 LDB: Average compute 0.010221 is 3.4% of average load 0.300177 LDB: TIME 30636.9 LOAD: AVG 0.300177 MAX 0.327352 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30636.9 LOAD: AVG 0.300177 MAX 0.327352 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30636.9 LOAD: AVG 0.300177 MAX 0.31635 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30636.9 LDB: =============== DONE WITH MIGRATION ================ 30636.9 Info: useSync: 1 useProxySync: 0 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 527.072 493.114 69.8056 493.114 14.2027 -47.8946 69.8056 -47.8946 -568.851 GPRESSURE: 46080000 580.262 496.902 -40.8217 273.806 -39.4324 -64.4552 -10.035 -101.536 -510.58 PRESSAVG: 46080000 46.9618 -34.2185 -81.3266 -34.2185 -17.7546 0.304495 -81.3266 0.304495 18.4656 GPRESSAVG: 46080000 47.4321 -35.8965 -78.6277 -34.0662 -17.2864 -0.716125 -82.7414 1.34299 19.0344 TIMING: 46080000 CPU: 30635.4, 0.00858393/step Wall: 30635.4, 0.00858393/step, 9.34694 hours remaining, 3875.109375 MB of memory 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 1907.5111 10406.7002 6844.4544 71.8199 -67515.7913 -651.5068 0.0000 0.0000 21780.8387 -27155.9737 307.8436 -48936.8124 -26987.0669 310.6013 -9.1919 10.0831 311346.9019 15.8909 16.3934 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46080000 PRESSURE: 46080500 223.69 -152.518 134.956 -152.518 104.07 32.6214 134.956 32.6214 -250.212 GPRESSURE: 46080500 174.811 -120.922 137.544 -166.785 153.434 56.8908 177.902 -57.6166 -210.709 PRESSAVG: 46080500 4.81031 11.0676 -41.3293 11.0676 -25.4446 -31.6506 -41.3293 -31.6506 -9.24095 GPRESSAVG: 46080500 8.35458 12.4667 -42.4551 11.7009 -25.7287 -29.4452 -38.3058 -33.4185 -8.53932 TIMING: 46080500 CPU: 30639.7, 0.00847068/step Wall: 30639.7, 0.00847068/step, 9.22246 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46080500 1884.3100 10407.1687 6835.7748 85.9902 -67930.1065 -442.6494 0.0000 0.0000 21953.8229 -27205.6894 310.2885 -49159.5123 -27035.5348 310.6979 25.8492 39.1787 312084.6373 -9.9584 -8.6378 PRESSURE: 46081000 -635.67 401.252 212.485 401.252 -2.84265 -191.944 212.485 -191.944 -379.401 GPRESSURE: 46081000 -471.004 423.261 209.824 403.571 -132.328 -30.7364 183.001 -283.972 -414.616 PRESSAVG: 46081000 45.6233 17.6194 -45.6466 17.6194 -91.0296 -7.00873 -45.6466 -7.00873 11.2165 GPRESSAVG: 46081000 42.9461 15.1299 -43.5292 18.7911 -90.4953 -5.36474 -48.9771 -8.36159 11.0035 TIMING: 46081000 CPU: 30643.9, 0.00844131/step Wall: 30643.9, 0.00844131/step, 9.18931 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46081000 1833.8417 10425.0111 6862.2285 87.7188 -67552.9239 -700.7462 0.0000 0.0000 21799.5880 -27245.2821 308.1086 -49044.8701 -27076.6228 310.6461 -339.3045 -339.3161 313110.7849 -11.3966 -12.1819 PRESSURE: 46081500 -133.657 -259.785 -18.2569 -259.785 -170.261 142.187 -18.2569 142.187 77.443 GPRESSURE: 46081500 -44.108 -318.834 -83.5806 33.8204 -136.985 226.52 75.5337 99.4744 24.8289 PRESSAVG: 46081500 -19.5545 1.49532 -40.6232 1.49532 -39.7616 17.405 -40.6232 17.405 -13.1315 GPRESSAVG: 46081500 -22.4631 1.62114 -40.1163 1.90302 -40.0156 16.8301 -41.786 18.9495 -12.7563 TIMING: 46081500 CPU: 30648.1, 0.00843728/step Wall: 30648.1, 0.00843728/step, 9.18374 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46081500 1880.6205 10466.9502 6864.3742 86.5503 -67781.0844 -566.4169 0.0000 0.0000 22059.6760 -26989.3300 311.7846 -49049.0060 -26820.6111 310.7864 -75.4918 -52.0880 311832.7524 -24.1492 -25.0783 LDB: ============= START OF LOAD BALANCING ============== 30650.1 LDB: ============== END OF LOAD BALANCING =============== 30650.1 LDB: =============== DONE WITH MIGRATION ================ 30650.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30650.4 LDB: Largest compute 586 load 0.042924 is 14.3% of average load 0.300147 LDB: Average compute 0.010214 is 3.4% of average load 0.300147 LDB: TIME 30650.4 LOAD: AVG 0.300147 MAX 0.327299 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30650.4 LOAD: AVG 0.300147 MAX 0.327299 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30650.4 LOAD: AVG 0.300147 MAX 0.316329 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30650.4 LDB: =============== DONE WITH MIGRATION ================ 30650.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46082000 -180.613 248.158 307.335 248.158 -28.503 -562.148 307.335 -562.148 -913.141 GPRESSURE: 46082000 14.4572 165.2 127.504 245.351 -173.55 -427.026 413.157 -385.672 -946.047 PRESSAVG: 46082000 39.4224 5.78414 -6.58256 5.78414 -13.4756 69.0144 -6.58256 69.0144 14.0629 GPRESSAVG: 46082000 39.7992 4.72535 -6.85155 7.06229 -12.7368 69.4056 -6.98926 68.6572 13.6852 TIMING: 46082000 CPU: 30652.3, 0.00843276/step Wall: 30652.3, 0.00843276/step, 9.17765 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46082000 1966.0425 10368.6977 6839.2554 102.4534 -67442.9310 -881.3871 0.0000 0.0000 21972.1913 -27075.6779 310.5481 -49047.8691 -26900.5829 312.0553 -374.0857 -368.3801 312638.6904 13.3366 13.5825 PRESSURE: 46082500 597.493 -28.0184 31.4654 -28.0184 303.379 -86.874 31.4654 -86.874 85.8594 GPRESSURE: 46082500 510.282 -99.652 -40.3761 37.4705 305.901 -155.857 -50.5936 57.9574 205.92 PRESSAVG: 46082500 3.81544 79.0811 -17.7182 79.0811 -37.7255 50.069 -17.7182 50.069 -11.8469 GPRESSAVG: 46082500 2.07452 79.5418 -16.6826 81.7672 -36.323 49.1814 -19.3367 51.7483 -12.3334 TIMING: 46082500 CPU: 30656.6, 0.00842506/step Wall: 30656.6, 0.00842506/step, 9.1681 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46082500 1919.7528 10377.1655 6932.1320 87.7604 -67947.5400 -380.1027 0.0000 0.0000 22013.5785 -26997.2535 311.1330 -49010.8321 -26822.2790 310.7886 328.9105 340.7012 311134.2585 -15.2523 -15.5273 PRESSURE: 46083000 40.8665 -17.671 20.1125 -17.671 151.065 48.1242 20.1125 48.1242 316.61 GPRESSURE: 46083000 143.282 138.564 25.4491 34.2012 207.243 104.348 13.9991 -14.8141 234.725 PRESSAVG: 46083000 -29.6292 64.8472 -17.642 64.8472 -10.9232 22.0649 -17.642 22.0649 46.1641 GPRESSAVG: 46083000 -32.7959 63.5036 -18.699 63.8989 -10.9395 20.9929 -16.8473 22.4951 46.2744 TIMING: 46083000 CPU: 30660.8, 0.00843844/step Wall: 30660.8, 0.00843844/step, 9.18149 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46083000 1896.2971 10472.3906 6910.2247 80.4558 -68081.7622 -459.8915 0.0000 0.0000 22170.0989 -27012.1867 313.3453 -49182.2856 -26845.9600 311.2000 169.5138 195.0834 311406.4973 1.8706 0.8463 LDB: ============= START OF LOAD BALANCING ============== 30663.6 LDB: ============== END OF LOAD BALANCING =============== 30663.6 LDB: =============== DONE WITH MIGRATION ================ 30663.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30663.9 LDB: Largest compute 2970 load 0.044884 is 15.1% of average load 0.298158 LDB: Average compute 0.010169 is 3.4% of average load 0.298158 LDB: TIME 30663.9 LOAD: AVG 0.298158 MAX 0.31856 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30663.9 LOAD: AVG 0.298158 MAX 0.31856 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30663.9 LOAD: AVG 0.298158 MAX 0.31449 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30663.9 LDB: =============== DONE WITH MIGRATION ================ 30663.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46083500 -730.197 174.629 262.88 174.629 -462.746 150.3 262.88 150.3 -443.075 GPRESSURE: 46083500 -652.585 51.0899 236.263 80.1061 -288.824 19.79 149.951 131.034 -553.722 PRESSAVG: 46083500 -8.07831 -4.49166 22.0781 -4.49166 -35.977 3.0253 22.0781 3.0253 -4.92459 GPRESSAVG: 46083500 -7.45402 -3.06023 23.6971 -2.89593 -35.8103 2.95205 21.4545 2.55685 -5.80786 TIMING: 46083500 CPU: 30665, 0.00844222/step Wall: 30665, 0.00844222/step, 9.18444 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46083500 1878.4350 10335.5835 6895.9753 78.3462 -67454.2738 -810.9309 0.0000 0.0000 21980.4143 -27096.4506 310.6643 -49076.8648 -26925.4137 311.6193 -545.3391 -498.3769 311443.9854 -16.3266 -16.3574 PRESSURE: 46084000 -163.226 341.688 257.816 341.688 -313.886 -167.605 257.816 -167.605 -76.5736 GPRESSURE: 46084000 -113.494 258.769 392.665 241.789 -297.45 23.824 349.235 -45.3349 -109.825 PRESSAVG: 46084000 -20.9526 61.5804 1.96732 61.5804 2.00144 27.8527 1.96732 27.8527 28.4155 GPRESSAVG: 46084000 -19.8118 61.3533 0.837815 57.7167 3.56507 26.4905 2.05866 29.9195 27.6683 TIMING: 46084000 CPU: 30669.2, 0.00845774/step Wall: 30669.2, 0.00845774/step, 9.20014 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46084000 1876.9660 10278.6886 6869.4956 91.7702 -67694.3152 -461.2973 0.0000 0.0000 21989.4355 -27049.2565 310.7918 -49038.6920 -26874.6649 310.4438 -184.5619 -173.5896 312166.2970 3.1548 3.8072 PRESSURE: 46084500 117.572 -240.173 1.75183 -240.173 431.98 -56.2904 1.75183 -56.2904 666.52 GPRESSURE: 46084500 339.384 -206.527 -149.936 -166.369 300.686 -238.09 -230.818 -211.356 702.524 PRESSAVG: 46084500 14.9788 1.37385 79.2927 1.37385 -47.9254 -32.6124 79.2927 -32.6124 12.9575 GPRESSAVG: 46084500 16.6593 3.40283 80.2295 -0.456858 -49.3975 -32.6375 78.1777 -33.4166 11.8926 TIMING: 46084500 CPU: 30673.4, 0.00841172/step Wall: 30673.4, 0.00841172/step, 9.14891 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46084500 1846.1495 10259.1489 6909.0630 70.4792 -67712.7320 -629.9564 0.0000 0.0000 21858.4185 -27399.4294 308.9401 -49257.8479 -27226.3889 309.3871 405.3574 447.5311 310746.6489 -6.6630 -6.9485 LDB: ============= START OF LOAD BALANCING ============== 30677.1 LDB: ============== END OF LOAD BALANCING =============== 30677.1 LDB: =============== DONE WITH MIGRATION ================ 30677.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30677.4 LDB: Largest compute 248 load 0.041764 is 14.0% of average load 0.298049 LDB: Average compute 0.010172 is 3.4% of average load 0.298049 LDB: TIME 30677.4 LOAD: AVG 0.298049 MAX 0.320419 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30677.4 LOAD: AVG 0.298049 MAX 0.320419 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30677.4 LOAD: AVG 0.298049 MAX 0.314052 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30677.4 LDB: =============== DONE WITH MIGRATION ================ 30677.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46085000 WRITING COORDINATES TO RESTART FILE AT STEP 46085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46085000 754.971 -257.189 -30.7363 -257.189 593.352 358.127 -30.7363 358.127 99.6936 GPRESSURE: 46085000 827.284 -127.219 -71.5943 -379.952 479.488 393.727 -182.428 219.611 272.963 PRESSAVG: 46085000 59.2897 24.6917 26.2196 24.6917 2.47113 23.6914 26.2196 23.6914 18.2372 GPRESSAVG: 46085000 57.0034 24.1739 25.6522 25.1976 2.39508 24.1008 25.6626 24.4897 19.0938 TIMING: 46085000 CPU: 30677.7, 0.00851354/step Wall: 30677.7, 0.00851354/step, 9.25848 hours remaining, 3875.109375 MB of memory 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 1828.6419 10306.0692 6847.8592 61.8940 -67830.5908 -514.3928 0.0000 0.0000 22048.8166 -27251.7027 311.6311 -49300.5193 -27075.5481 309.0018 482.6724 526.5786 311783.0151 26.6660 26.1641 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46085000 PRESSURE: 46085500 -39.9977 -70.6948 385.932 -70.6948 -132.661 -20.9506 385.932 -20.9506 188.814 GPRESSURE: 46085500 -48.927 -276.912 461.212 135.592 -16.0968 -106.532 294.929 -182.145 119.933 PRESSAVG: 46085500 45.2795 -42.4952 -4.03909 -42.4952 -32.0065 42.6626 -4.03909 42.6626 32.7483 GPRESSAVG: 46085500 46.4215 -40.133 -4.62844 -41.6342 -31.3659 41.8013 -5.88473 43.1144 30.6857 TIMING: 46085500 CPU: 30681.9, 0.00840141/step Wall: 30681.9, 0.00840141/step, 9.13536 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46085500 1848.6206 10322.3602 6836.4692 67.8812 -67887.3341 -554.4733 0.0000 0.0000 21925.0141 -27441.4621 309.8813 -49366.4763 -27266.3695 309.7190 5.3851 18.3031 311550.2238 15.3404 15.2471 PRESSURE: 46086000 -283.254 -314.146 -25.3183 -314.146 49.7659 351.917 -25.3183 351.917 16.211 GPRESSURE: 46086000 -75.501 -302.775 17.7782 -321.739 -150.616 128.663 11.5361 314.126 66.0108 PRESSAVG: 46086000 -9.30792 21.8443 27.2678 21.8443 -18.1829 -1.98754 27.2678 -1.98754 -21.7614 GPRESSAVG: 46086000 -6.71896 23.7645 26.4655 20.6531 -18.7843 -3.05369 30.7671 -2.17547 -21.8678 TIMING: 46086000 CPU: 30686.1, 0.00843858/step Wall: 30686.1, 0.00843859/step, 9.17462 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46086000 1815.4189 10335.7602 6881.9658 75.0424 -68155.6202 -482.0972 0.0000 0.0000 21915.0318 -27614.4983 309.7402 -49529.5302 -27433.7571 309.6841 -72.4256 -53.3689 309272.0151 -16.4174 -15.7903 LDB: ============= START OF LOAD BALANCING ============== 30690.6 LDB: ============== END OF LOAD BALANCING =============== 30690.6 LDB: =============== DONE WITH MIGRATION ================ 30690.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30691 LDB: Largest compute 1282 load 0.045046 is 15.0% of average load 0.300163 LDB: Average compute 0.010232 is 3.4% of average load 0.300163 LDB: TIME 30691 LOAD: AVG 0.300163 MAX 0.336313 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30691 LOAD: AVG 0.300163 MAX 0.336313 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30691 LOAD: AVG 0.300163 MAX 0.316571 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30691 LDB: =============== DONE WITH MIGRATION ================ 30691 Info: useSync: 1 useProxySync: 0 PRESSURE: 46086500 -81.4459 125.689 16.7847 125.689 56.0288 232.401 16.7847 232.401 -144.921 GPRESSURE: 46086500 -54.1304 -41.6222 -32.6679 198.743 94.5381 267.647 -62.3016 159.672 -112.957 PRESSAVG: 46086500 24.2225 64.1924 30.1852 64.1924 -29.6202 -15.8519 30.1852 -15.8519 18.5323 GPRESSAVG: 46086500 23.7136 64.4975 32.5025 64.1052 -29.4133 -17.072 27.5704 -15.8205 20.4083 TIMING: 46086500 CPU: 30690.4, 0.00851709/step Wall: 30690.4, 0.00851709/step, 9.25878 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46086500 1855.5253 10325.2246 6824.8511 87.8072 -68288.8231 -436.7413 0.0000 0.0000 21946.4543 -27685.7019 310.1843 -49632.1562 -27505.7552 308.6158 -56.7794 -24.1831 309559.4687 4.3782 4.9029 PRESSURE: 46087000 718.85 -69.9142 174.817 -69.9142 -331.254 -156.739 174.817 -156.739 -270.966 GPRESSURE: 46087000 675.585 -167.958 122.769 -259.971 -309.223 -200.89 378.097 -201.03 -227.204 PRESSAVG: 46087000 -20.9444 9.02788 -26.7567 9.02788 31.6446 6.60141 -26.7567 6.60141 6.05631 GPRESSAVG: 46087000 -20.6666 8.5196 -26.4659 9.10262 30.6484 7.0849 -24.6877 4.93064 4.61733 TIMING: 46087000 CPU: 30694.6, 0.00844694/step Wall: 30694.6, 0.00844694/step, 9.18135 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46087000 1832.7970 10214.0939 6904.6666 89.6396 -67771.3069 -718.8725 0.0000 0.0000 21720.3748 -27728.6076 306.9890 -49448.9824 -27556.8538 308.2803 38.8764 46.3861 311129.9660 5.5855 4.8664 PRESSURE: 46087500 -237.984 -176.34 -303.168 -176.34 308.025 -239.971 -303.168 -239.971 -286.582 GPRESSURE: 46087500 -237.028 -178.614 -425.864 -175.935 285.771 -320.082 -132.921 -56.8778 -226.665 PRESSAVG: 46087500 -28.6233 -10.0447 -44.289 -10.0447 80.0082 -67.6208 -44.289 -67.6208 -35.2861 GPRESSAVG: 46087500 -29.3136 -10.4077 -43.467 -8.42393 77.9693 -69.1324 -45.103 -67.834 -33.7238 TIMING: 46087500 CPU: 30698.8, 0.0084466/step Wall: 30698.8, 0.0084466/step, 9.17981 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46087500 1911.0195 10362.8015 6884.7983 73.5003 -67805.4611 -642.5771 0.0000 0.0000 21814.2025 -27401.7162 308.3151 -49215.9187 -27237.6863 308.6990 -72.1802 -59.3073 311942.8659 5.3663 4.9773 LDB: ============= START OF LOAD BALANCING ============== 30704.2 LDB: ============== END OF LOAD BALANCING =============== 30704.2 LDB: =============== DONE WITH MIGRATION ================ 30704.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30704.5 LDB: Largest compute 89 load 0.045842 is 15.3% of average load 0.299110 LDB: Average compute 0.010219 is 3.4% of average load 0.299110 LDB: TIME 30704.5 LOAD: AVG 0.29911 MAX 0.317774 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30704.5 LOAD: AVG 0.29911 MAX 0.317774 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30704.5 LOAD: AVG 0.29911 MAX 0.315113 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30704.5 LDB: =============== DONE WITH MIGRATION ================ 30704.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46088000 254.948 454.143 -47.2983 454.143 -235.935 126.75 -47.2983 126.75 275.845 GPRESSURE: 46088000 237.272 399.114 -40.9863 293.324 -36.52 168.598 1.14361 -42.7368 120.396 PRESSAVG: 46088000 31.8261 5.35451 -34.4464 5.35451 9.97578 5.73428 -34.4464 5.73428 11.767 GPRESSAVG: 46088000 30.8718 5.9455 -34.914 3.86192 12.39 7.08339 -33.4605 6.47421 11.636 TIMING: 46088000 CPU: 30703, 0.00846638/step Wall: 30703, 0.00846638/step, 9.20013 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46088000 1809.8834 10368.6547 6807.2039 90.3456 -67707.4786 -704.6949 0.0000 0.0000 21724.9765 -27611.1094 307.0540 -49336.0859 -27439.9307 309.0950 98.2856 107.0491 310366.6561 17.8563 18.2993 PRESSURE: 46088500 -352.82 210.41 2.10161 210.41 192.836 -27.8995 2.10161 -27.8995 -239.387 GPRESSURE: 46088500 -362.496 214.466 -138.731 262.24 336.321 -3.88526 84.9214 -173.983 -299.119 PRESSAVG: 46088500 -45.6496 75.7357 -7.8133 75.7357 -34.1263 -35.443 -7.8133 -35.443 -1.55205 GPRESSAVG: 46088500 -43.3862 75.6419 -8.10842 74.6093 -33.7197 -34.1669 -7.92356 -36.2001 -2.20554 TIMING: 46088500 CPU: 30707.3, 0.00850246/step Wall: 30707.3, 0.00850246/step, 9.23816 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46088500 1856.3669 10324.0714 6837.6179 91.0843 -68043.1415 -520.4791 0.0000 0.0000 22076.1935 -27378.2866 312.0180 -49454.4801 -27204.2402 309.1210 -133.1237 -108.4316 311077.0374 -27.1093 -26.4372 PRESSURE: 46089000 233.329 192.054 -21.8784 192.054 -139.449 266.45 -21.8784 266.45 257.487 GPRESSURE: 46089000 255.489 -1.12164 -59.6117 167.544 -121.23 155.137 -99.5506 349.829 307.471 PRESSAVG: 46089000 15.606 83.478 -33.4486 83.478 -0.136148 -43.8579 -33.4486 -43.8579 20.7569 GPRESSAVG: 46089000 15.9913 85.9018 -34.067 83.8248 -1.16754 -44.6886 -32.7368 -44.3395 19.9965 TIMING: 46089000 CPU: 30711.5, 0.00850193/step Wall: 30711.5, 0.00850193/step, 9.23641 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46089000 1910.3854 10403.3901 6840.2472 79.5679 -67832.5352 -541.2996 0.0000 0.0000 21777.8616 -27362.3824 307.8015 -49140.2440 -27193.2700 310.3647 117.1223 147.2434 311859.6740 12.0756 11.6068 PRESSURE: 46089500 288.209 -43.9277 -98.4345 -43.9277 151.947 -317.193 -98.4345 -317.193 52.7215 GPRESSURE: 46089500 260.004 -37.3559 -22.5997 61.689 339.644 -319.533 -76.0359 -195.882 -91.5651 PRESSAVG: 46089500 -21.8761 77.3074 20.6156 77.3074 32.0077 -95.3829 20.6156 -95.3829 6.35504 GPRESSAVG: 46089500 -21.3572 77.4882 21.2335 78.2801 32.1109 -96.3648 19.9265 -93.7249 4.82644 TIMING: 46089500 CPU: 30715.8, 0.00845854/step Wall: 30715.8, 0.00845854/step, 9.18809 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46089500 1888.7510 10391.5529 6862.9203 76.6096 -67966.2105 -482.7516 0.0000 0.0000 21783.0122 -27446.1160 307.8743 -49229.1282 -27276.2005 309.5284 164.2926 169.3610 310933.3408 5.4955 5.1934 LDB: ============= START OF LOAD BALANCING ============== 30717.7 LDB: ============== END OF LOAD BALANCING =============== 30717.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30717.7 LDB: ============= START OF LOAD BALANCING ============== 30718.1 LDB: Largest compute 145 load 0.043098 is 14.4% of average load 0.299791 LDB: Average compute 0.010228 is 3.4% of average load 0.299791 LDB: TIME 30718.1 LOAD: AVG 0.299791 MAX 0.320316 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30718.1 LOAD: AVG 0.299791 MAX 0.320316 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30718.1 LOAD: AVG 0.299791 MAX 0.316137 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30718.1 LDB: =============== DONE WITH MIGRATION ================ 30718.1 Info: useSync: 1 useProxySync: 0 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 532.099 -390.298 -244.375 -390.298 188.864 -42.6854 -244.375 -42.6854 245.162 GPRESSURE: 46090000 561.286 -70.1776 -169.967 -401.201 134.599 22.2623 -150.051 28.0695 317.676 PRESSAVG: 46090000 53.8512 76.245 2.59537 76.245 -37.4749 -42.6023 2.59537 -42.6023 -9.90563 GPRESSAVG: 46090000 55.2278 79.0916 3.43786 73.2127 -37.6791 -42.6178 -0.271175 -42.6102 -9.57422 TIMING: 46090000 CPU: 30720.1, 0.00856909/step Wall: 30720.1, 0.00856908/step, 9.30698 hours remaining, 3875.109375 MB of memory 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 1817.3932 10307.4117 6816.0554 88.3526 -68146.1875 -483.1425 0.0000 0.0000 22045.9142 -27554.2029 311.5901 -49600.1171 -27375.1821 310.1773 322.0415 337.8538 309610.2512 2.1569 2.6582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46090000 PRESSURE: 46090500 27.3819 -69.1873 439.042 -69.1873 193.308 -31.3602 439.042 -31.3602 706.341 GPRESSURE: 46090500 128.454 -59.3149 347.044 79.1096 291.77 -89.0706 336.326 -187.469 610.5 PRESSAVG: 46090500 70.2064 48.6299 4.53861 48.6299 -80.3574 -36.0473 4.53861 -36.0473 -2.95133 GPRESSAVG: 46090500 70.0986 47.7575 5.14453 48.6031 -80.6405 -34.9217 3.96342 -35.4469 -4.63052 TIMING: 46090500 CPU: 30724.3, 0.00853367/step Wall: 30724.3, 0.00853367/step, 9.26733 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46090500 1898.1025 10337.3865 6803.0646 72.3355 -68009.1476 -510.2672 0.0000 0.0000 21975.2844 -27433.2413 310.5918 -49408.5257 -27257.8055 309.7267 309.0101 343.5747 309725.3026 -4.3674 -5.0574 PRESSURE: 46091000 856.07 257.075 3.92181 257.075 150.882 313.719 3.92181 313.719 -221.122 GPRESSURE: 46091000 760.661 442.019 -9.93146 250.256 175.322 188.701 119.024 144.213 -107.478 PRESSAVG: 46091000 49.9647 66.4764 -39.1591 66.4764 -62.0489 -4.54264 -39.1591 -4.54264 -7.53667 GPRESSAVG: 46091000 52.7073 65.4009 -40.5548 66.5891 -62.0932 -4.17183 -40.0985 -4.15095 -7.48001 TIMING: 46091000 CPU: 30728.6, 0.00854854/step Wall: 30728.6, 0.00854854/step, 9.28229 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46091000 1828.3205 10243.8395 6863.8138 91.9248 -67862.5574 -572.2318 0.0000 0.0000 21981.2654 -27425.6252 310.6763 -49406.8906 -27255.2499 310.0494 261.9433 276.1682 310920.7239 -6.5403 -5.6220 LDB: ============= START OF LOAD BALANCING ============== 30731.4 LDB: ============== END OF LOAD BALANCING =============== 30731.4 LDB: =============== DONE WITH MIGRATION ================ 30731.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30731.8 LDB: Largest compute 2970 load 0.043349 is 14.4% of average load 0.301132 LDB: Average compute 0.010228 is 3.4% of average load 0.301132 LDB: TIME 30731.8 LOAD: AVG 0.301132 MAX 0.325031 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30731.8 LOAD: AVG 0.301132 MAX 0.325031 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30731.8 LOAD: AVG 0.301132 MAX 0.317538 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30731.8 LDB: =============== DONE WITH MIGRATION ================ 30731.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46091500 72.808 49.687 0.499713 49.687 129.647 -137.264 0.499713 -137.264 -206.323 GPRESSURE: 46091500 286.336 4.87378 94.5467 -62.4584 29.0198 -4.06086 -43.5375 -130.534 -277.184 PRESSAVG: 46091500 37.4106 24.5228 24.6968 24.5228 -31.1642 -57.9233 24.6968 -57.9233 24.2228 GPRESSAVG: 46091500 36.3372 24.5594 25.7347 26.8446 -30.5202 -56.7597 24.5394 -58.3083 24.4257 TIMING: 46091500 CPU: 30732.9, 0.00852673/step Wall: 30732.9, 0.00852673/step, 9.25743 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46091500 1845.0112 10229.6212 6822.8082 79.2256 -67993.2529 -694.5679 0.0000 0.0000 22145.3121 -27565.8426 312.9949 -49711.1547 -27384.1960 310.0486 -1.2896 12.7238 310972.0593 10.1564 10.0809 PRESSURE: 46092000 739.575 408.18 -159.587 408.18 5.41125 -74.1363 -159.587 -74.1363 313.357 GPRESSURE: 46092000 595.059 327.086 -92.9219 293.464 54.8223 -151.306 -77.8002 -99.3247 354.569 PRESSAVG: 46092000 57.6101 52.436 14.6865 52.436 -90.5641 -49.9541 14.6865 -49.9541 -8.48608 GPRESSAVG: 46092000 58.1223 53.7538 14.026 51.0433 -90.1345 -49.9593 12.3103 -48.7574 -9.12836 TIMING: 46092000 CPU: 30737.1, 0.00849666/step Wall: 30737.1, 0.00849666/step, 9.2236 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46092000 1890.0428 10263.6780 6822.1765 91.8296 -67946.5905 -422.2356 0.0000 0.0000 21850.4357 -27450.6636 308.8272 -49301.0992 -27282.7006 310.3383 352.7812 334.8167 308888.5352 -13.8133 -13.7135 PRESSURE: 46092500 91.5702 -73.6901 95.0414 -73.6901 -429.307 -110.046 95.0414 -110.046 -318.838 GPRESSURE: 46092500 -1.32533 -94.7431 -18.4568 -59.717 -235.15 -208.41 -20.0363 -130.765 -371.048 PRESSAVG: 46092500 94.5531 20.2282 28.5794 20.2282 -92.7549 -52.5059 28.5794 -52.5059 24.3198 GPRESSAVG: 46092500 92.2057 21.4584 26.6225 21.0344 -94.3715 -50.7737 28.2574 -55.8701 24.3586 TIMING: 46092500 CPU: 30741.3, 0.00847293/step Wall: 30741.3, 0.00847293/step, 9.19666 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46092500 1867.4446 10257.5909 6790.1988 82.4111 -67878.6176 -656.4325 0.0000 0.0000 21905.7749 -27631.6298 309.6094 -49537.4048 -27454.6887 309.7228 -218.8584 -202.5079 310387.5570 8.7060 7.3976 LDB: ============= START OF LOAD BALANCING ============== 30745 LDB: ============== END OF LOAD BALANCING =============== 30745 LDB: =============== DONE WITH MIGRATION ================ 30745 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30745.3 LDB: Largest compute 145 load 0.043842 is 14.6% of average load 0.301030 LDB: Average compute 0.010260 is 3.4% of average load 0.301030 LDB: TIME 30745.4 LOAD: AVG 0.30103 MAX 0.328069 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30745.4 LOAD: AVG 0.30103 MAX 0.328069 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30745.4 LOAD: AVG 0.30103 MAX 0.316961 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30745.4 LDB: =============== DONE WITH MIGRATION ================ 30745.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46093000 282.852 -31.7875 248.949 -31.7875 768.58 82.2453 248.949 82.2453 338.095 GPRESSURE: 46093000 355.234 125.023 228.926 18.7149 767.388 179.712 246.142 16.1091 246.725 PRESSAVG: 46093000 66.4639 58.9127 33.0205 58.9127 -58.1981 -110.914 33.0205 -110.914 -4.49556 GPRESSAVG: 46093000 66.5027 58.0471 32.0042 60.7116 -59.7629 -112.121 32.1753 -109.73 -3.71162 TIMING: 46093000 CPU: 30745.6, 0.00847673/step Wall: 30745.6, 0.00847672/step, 9.1996 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46093000 1865.8978 10442.8046 6844.1607 89.0300 -67879.5153 -613.7915 0.0000 0.0000 21889.0012 -27362.4127 309.3723 -49251.4138 -27200.8289 309.3922 463.1755 456.4490 310156.1435 1.2567 1.0094 PRESSURE: 46093500 -185.854 -296.867 115.018 -296.867 596.344 84.7252 115.018 84.7252 -243.24 GPRESSURE: 46093500 -198.509 -259.761 61.47 -246.015 692.018 73.6723 -14.2193 -77.8501 -261.957 PRESSAVG: 46093500 -33.8834 13.8895 -11.6454 13.8895 -14.314 -31.3771 -11.6454 -31.3771 15.8353 GPRESSAVG: 46093500 -35.5507 14.3197 -9.32381 11.0619 -12.2938 -29.3732 -11.4042 -31.8993 16.2071 TIMING: 46093500 CPU: 30749.8, 0.00843794/step Wall: 30749.8, 0.00843794/step, 9.15634 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46093500 1832.6303 10405.8545 6830.5787 87.0054 -67887.9965 -593.0603 0.0000 0.0000 22050.4311 -27274.5569 311.6539 -49324.9880 -27099.8230 310.6324 55.7501 77.1840 311284.8918 -10.7874 -10.5458 PRESSURE: 46094000 164.421 46.1565 -69.9883 46.1565 -119.686 -209.84 -69.9883 -209.84 -178.766 GPRESSURE: 46094000 136.556 84.1174 -172.565 -129.652 -53.4135 -222.008 -162.003 -384.274 -204.841 PRESSAVG: 46094000 -59.8843 -14.3755 -28.8067 -14.3755 0.00998837 -0.592139 -28.8067 -0.592139 -11.7714 GPRESSAVG: 46094000 -60.5527 -14.5054 -30.1019 -10.7781 -0.0947299 0.645657 -27.1695 0.681999 -11.6132 TIMING: 46094000 CPU: 30754, 0.00841384/step Wall: 30754, 0.00841384/step, 9.12902 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46094000 1852.2703 10368.0653 6830.5567 74.3591 -67934.0833 -567.9014 0.0000 0.0000 22117.0276 -27259.7056 312.5952 -49376.7333 -27092.3891 310.4447 -44.6769 -40.5664 310935.4152 -23.8819 -24.0869 LDB: ============= START OF LOAD BALANCING ============== 30758.5 LDB: ============== END OF LOAD BALANCING =============== 30758.5 LDB: =============== DONE WITH MIGRATION ================ 30758.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30758.8 LDB: Largest compute 1106 load 0.043570 is 14.5% of average load 0.300749 LDB: Average compute 0.010242 is 3.4% of average load 0.300749 LDB: TIME 30758.9 LOAD: AVG 0.300749 MAX 0.323135 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30758.9 LOAD: AVG 0.300749 MAX 0.323135 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30758.9 LOAD: AVG 0.300749 MAX 0.317025 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30758.9 LDB: =============== DONE WITH MIGRATION ================ 30758.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46094500 -86.9699 -63.6396 -337.488 -63.6396 709.167 67.9021 -337.488 67.9021 683.168 GPRESSURE: 46094500 -48.0034 133.663 -218.107 -221.478 601.071 113.376 -389.558 -144.321 763.857 PRESSAVG: 46094500 -28.7474 68.2889 9.33034 68.2889 -16.6455 -32.2651 9.33034 -32.2651 -25.1283 GPRESSAVG: 46094500 -27.4885 66.7349 9.35043 69.1309 -17.1341 -31.6345 9.16218 -31.44 -25.8348 TIMING: 46094500 CPU: 30758.2, 0.00845547/step Wall: 30758.2, 0.00845547/step, 9.17301 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46094500 1879.0587 10329.8181 6889.6631 97.2217 -68015.8411 -438.8619 0.0000 0.0000 22009.7727 -27249.1687 311.0793 -49258.9413 -27082.4775 310.5004 435.1217 438.9750 310876.9456 -23.5071 -23.4858 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: 46095000 -311.041 9.14744 -104.302 9.14744 67.7903 38.598 -104.302 38.598 -582.89 GPRESSURE: 46095000 -210.365 -95.7208 -55.2748 111.501 -11.9392 67.7065 -39.6071 -124.891 -558.193 PRESSAVG: 46095000 9.46408 59.1979 64.2688 59.1979 8.83562 -37.2216 64.2688 -37.2216 -12.8956 GPRESSAVG: 46095000 10.7719 57.4743 61.2967 60.711 9.34496 -35.6609 64.3676 -36.8343 -13.2168 TIMING: 46095000 CPU: 30762.5, 0.00848088/step Wall: 30762.5, 0.00848088/step, 9.1994 hours remaining, 3875.109375 MB of memory 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 1868.0176 10296.1270 6858.1352 75.9436 -67662.2980 -757.1420 0.0000 0.0000 21898.1900 -27423.0265 309.5022 -49321.2165 -27259.5622 309.8325 -275.3801 -260.1659 311371.1227 1.8014 2.3000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46095000 PRESSURE: 46095500 1037.83 -359.871 -209.673 -359.871 -486.372 -51.7941 -209.673 -51.7941 44.4504 GPRESSURE: 46095500 973.448 -353.925 -259.117 -185.773 -349.702 -82.2007 -87.9396 -88.7583 -25.9679 PRESSAVG: 46095500 40.1686 -14.2655 57.8304 -14.2655 -12.0403 -70.3244 57.8304 -70.3244 -5.57507 GPRESSAVG: 46095500 37.9683 -13.1045 57.7145 -16.1897 -9.21686 -70.0788 56.5193 -68.9037 -5.40968 TIMING: 46095500 CPU: 30766.7, 0.00844579/step Wall: 30766.7, 0.00844579/step, 9.16016 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46095500 1882.2803 10293.9148 6841.5465 84.6904 -67932.5945 -597.6727 0.0000 0.0000 21806.6245 -27621.2107 308.2080 -49427.8351 -27447.2505 308.7938 198.6352 199.2593 309990.0771 7.5178 7.7806 LDB: ============= START OF LOAD BALANCING ============== 30772 LDB: ============== END OF LOAD BALANCING =============== 30772 LDB: =============== DONE WITH MIGRATION ================ 30772.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30772.4 LDB: Largest compute 89 load 0.041813 is 13.9% of average load 0.301005 LDB: Average compute 0.010256 is 3.4% of average load 0.301005 LDB: TIME 30772.4 LOAD: AVG 0.301005 MAX 0.328013 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30772.4 LOAD: AVG 0.301005 MAX 0.328013 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30772.4 LOAD: AVG 0.301005 MAX 0.317037 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30772.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30772.4 PRESSURE: 46096000 568.842 14.1473 82.7198 14.1473 208.619 352.493 82.7198 352.493 590.657 GPRESSURE: 46096000 572.34 64.2172 -63.4411 -179.134 95.2213 410.044 99.6244 289.839 778.172 PRESSAVG: 46096000 60.253 -26.1866 -10.1104 -26.1866 -29.2471 -9.84092 -10.1104 -9.84092 28.0142 GPRESSAVG: 46096000 59.0967 -24.9528 -12.7503 -25.1744 -28.8215 -12.0862 -10.3995 -9.36578 29.5638 TIMING: 46096000 CPU: 30770.9, 0.00846784/step Wall: 30770.9, 0.00846784/step, 9.1829 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46096000 1811.8533 10269.7075 6847.7669 79.2408 -67550.8357 -717.8788 0.0000 0.0000 21848.5792 -27411.5668 308.8010 -49260.1460 -27252.7356 309.5837 456.0391 481.9110 310270.8130 19.6734 19.9463 PRESSURE: 46096500 832.941 276.407 101.421 276.407 364.276 -227.814 101.421 -227.814 454.222 GPRESSURE: 46096500 794.419 170.858 123.373 203.37 128.867 -250.026 -37.7343 -361.992 729.15 PRESSAVG: 46096500 16.9093 -3.45574 -4.22107 -3.45574 -13.4462 -3.84185 -4.22107 -3.84185 -2.18534 GPRESSAVG: 46096500 17.1016 -4.61502 -4.66752 -2.57849 -13.2114 -3.3059 -5.06896 -5.1626 -4.95451 TIMING: 46096500 CPU: 30775.2, 0.00850034/step Wall: 30775.2, 0.00850034/step, 9.21696 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46096500 1835.8925 10329.7239 6816.6045 86.2348 -67847.3466 -563.6225 0.0000 0.0000 22037.1949 -27305.3186 311.4668 -49342.5135 -27125.9893 309.0649 550.4795 550.8119 310688.6537 0.4259 -0.3548 PRESSURE: 46097000 -314.595 125.705 136.382 125.705 336.496 -31.5049 136.382 -31.5049 45.2974 GPRESSURE: 46097000 -337.987 51.135 -80.1565 140.773 342.272 -36.6294 117.49 -237.398 137.767 PRESSAVG: 46097000 49.6432 42.0844 39.1294 42.0844 20.0661 -34.2659 39.1294 -34.2659 -9.37103 GPRESSAVG: 46097000 48.592 43.8357 38.8803 43.0029 21.4718 -34.5886 40.2522 -34.0197 -10.5098 TIMING: 46097000 CPU: 30779.4, 0.00842747/step Wall: 30779.4, 0.00842747/step, 9.13678 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46097000 1902.5722 10341.5428 6841.7765 74.6293 -67936.0264 -681.6082 0.0000 0.0000 21940.2065 -27516.9072 310.0960 -49457.1137 -27335.6275 309.6853 22.3993 47.3506 310125.4251 20.1127 19.8513 PRESSURE: 46097500 246.535 176.986 135.321 176.986 -148.998 92.2983 135.321 92.2983 -296.008 GPRESSURE: 46097500 141.306 68.1601 32.109 161.385 -52.8214 101.242 93.5944 41.2104 -227.68 PRESSAVG: 46097500 14.7582 19.2804 -4.7161 19.2804 18.2936 -21.0533 -4.7161 -21.0533 2.24299 GPRESSAVG: 46097500 13.5115 20.929 -4.63707 20.3397 18.3094 -20.1966 -5.37641 -16.3957 3.89946 TIMING: 46097500 CPU: 30783.7, 0.00850684/step Wall: 30783.7, 0.00850684/step, 9.22166 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46097500 1874.8763 10369.8116 6844.5331 87.2050 -68070.5295 -567.8836 0.0000 0.0000 21928.9060 -27533.0811 309.9363 -49461.9871 -27374.6249 308.9468 -66.1570 -46.3984 310589.9619 11.7649 11.9068 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 2961 load 0.043012 is 14.3% of average load 0.300026 LDB: Average compute 0.010252 is 3.4% of average load 0.300026 LDB: TIME 30786 LOAD: AVG 0.300026 MAX 0.328203 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30786 LOAD: AVG 0.300026 MAX 0.328203 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30786 LOAD: AVG 0.300026 MAX 0.316504 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30786 LDB: =============== DONE WITH MIGRATION ================ 30786 Info: useSync: 1 useProxySync: 0 PRESSURE: 46098000 10.337 -95.7428 128.009 -95.7428 159.381 224.586 128.009 224.586 -287.925 GPRESSURE: 46098000 -85.5874 -376.507 -92.9588 -170.878 149.331 238.898 167.564 206.45 -157.729 PRESSAVG: 46098000 -4.87511 33.4493 55.463 33.4493 38.8082 25.4622 55.463 25.4622 -33.546 GPRESSAVG: 46098000 -3.3307 35.6408 56.634 32.5444 38.5501 25.8335 55.1456 24.2159 -33.4238 TIMING: 46098000 CPU: 30787.9, 0.00845982/step Wall: 30787.9, 0.00845982/step, 9.1695 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46098000 1861.4880 10420.1796 6865.4634 90.3074 -67722.2976 -697.5437 0.0000 0.0000 21954.5302 -27227.8726 310.2985 -49182.4028 -27052.2130 311.2683 -39.4026 -31.3283 310949.0458 0.1290 0.5985 PRESSURE: 46098500 -683.292 260.81 -131.762 260.81 -452.027 -84.5915 -131.762 -84.5915 -533.72 GPRESSURE: 46098500 -715.587 290.535 -175.959 520.452 -261.945 -123.314 -214.115 -148.744 -543.743 PRESSAVG: 46098500 -63.3242 38.0541 33.7516 38.0541 20.9688 5.95424 33.7516 5.95424 45.407 GPRESSAVG: 46098500 -62.6823 34.8088 33.5876 38.4001 21.7829 6.73403 36.0029 6.80522 44.0962 TIMING: 46098500 CPU: 30792.1, 0.00846058/step Wall: 30792.1, 0.00846058/step, 9.16915 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46098500 1879.4043 10474.4520 6847.1910 99.2268 -67698.9733 -659.7923 0.0000 0.0000 21932.8662 -27125.6254 309.9923 -49058.4916 -26959.8839 311.8096 -556.3463 -507.0917 310468.3045 1.0172 1.0656 PRESSURE: 46099000 637.929 169.693 -16.8287 169.693 580.344 375.594 -16.8287 375.594 -61.8129 GPRESSURE: 46099000 532.718 147.326 -119.596 154.06 614.352 455.286 -15.0164 219.565 35.8406 PRESSAVG: 46099000 -7.8037 37.105 48.6268 37.105 0.0271731 90.0468 48.6268 90.0468 8.2214 GPRESSAVG: 46099000 -9.68723 36.8926 48.5351 36.4226 0.640997 91.4833 48.9635 88.8852 9.93657 TIMING: 46099000 CPU: 30796.4, 0.00850983/step Wall: 30796.4, 0.00850983/step, 9.22135 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46099000 1869.1481 10451.7963 6895.2662 66.6124 -67660.2554 -608.5623 0.0000 0.0000 21889.5473 -27096.4473 309.3800 -48985.9946 -26929.3521 310.8611 385.4865 394.3033 311312.8015 0.1483 0.2968 LDB: ============= START OF LOAD BALANCING ============== 30799.2 LDB: ============== END OF LOAD BALANCING =============== 30799.2 LDB: =============== DONE WITH MIGRATION ================ 30799.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30799.5 LDB: Largest compute 1282 load 0.042027 is 14.0% of average load 0.299426 LDB: Average compute 0.010217 is 3.4% of average load 0.299426 LDB: TIME 30799.5 LOAD: AVG 0.299426 MAX 0.32725 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30799.5 LOAD: AVG 0.299426 MAX 0.32725 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30799.5 LOAD: AVG 0.299426 MAX 0.315763 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30799.5 LDB: =============== DONE WITH MIGRATION ================ 30799.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46099500 256.887 -179.212 -226.607 -179.212 29.1081 23.9863 -226.607 23.9863 -431.956 GPRESSURE: 46099500 253.551 -108.158 -199.134 -77.2474 53.6686 -2.09255 -310.638 -16.7913 -358.108 PRESSAVG: 46099500 -18.1433 30.2341 -20.2288 30.2341 31.4763 84.2856 -20.2288 84.2856 -7.59009 GPRESSAVG: 46099500 -16.6726 31.9747 -19.8569 27.0249 31.0418 82.8549 -22.1925 85.1248 -9.26278 TIMING: 46099500 CPU: 30800.6, 0.00851707/step Wall: 30800.6, 0.00851707/step, 9.22801 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46099500 1839.3931 10437.0765 6887.9871 78.4139 -67896.8068 -477.8846 0.0000 0.0000 22296.7373 -26835.0834 315.1351 -49131.8208 -26652.9294 312.3350 -48.6537 -16.9630 310476.3390 1.9143 1.7021 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 215.709 226.395 -654.966 226.395 274.695 137.814 -654.966 137.814 211.957 GPRESSURE: 46100000 257.904 217.94 -649.138 410.032 271.149 116.603 -644.465 60.7758 274.484 PRESSAVG: 46100000 17.9701 40.1671 -44.5654 40.1671 -2.50597 30.3657 -44.5654 30.3657 -15.256 GPRESSAVG: 46100000 16.7303 38.8068 -45.6783 39.6401 -1.44902 27.865 -43.0367 30.8654 -14.7043 TIMING: 46100000 CPU: 30804.9, 0.00845906/step Wall: 30804.9, 0.00845906/step, 9.16398 hours remaining, 3875.109375 MB of memory 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 1830.8840 10328.1989 6886.9022 79.1276 -67640.0056 -719.6494 0.0000 0.0000 22011.4965 -27223.0458 311.1036 -49234.5423 -27052.1498 311.5957 234.1202 267.8457 311065.6154 0.0694 0.1923 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46100000 PRESSURE: 46100500 -282.673 -126.125 -344.228 -126.125 590.528 340.091 -344.228 340.091 -216.887 GPRESSURE: 46100500 -209.15 -38.3125 -344.909 -308.947 579.154 351.525 -185.591 431.554 -228.882 PRESSAVG: 46100500 19.1362 53.3086 -29.9484 53.3086 22.6839 55.1524 -29.9484 55.1524 15.6241 GPRESSAVG: 46100500 18.6703 55.4246 -31.9644 53.3008 22.3448 57.296 -29.9898 54.0485 16.0291 TIMING: 46100500 CPU: 30809.1, 0.00853718/step Wall: 30809.1, 0.00853718/step, 9.24743 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46100500 1929.6862 10277.5677 6846.2225 77.2095 -67787.9685 -641.2702 0.0000 0.0000 21973.6343 -27324.9185 310.5685 -49298.5527 -27151.9954 310.5819 30.3224 47.0404 311091.1376 19.1481 19.0147 LDB: ============= START OF LOAD BALANCING ============== 30812.8 LDB: ============== END OF LOAD BALANCING =============== 30812.8 LDB: =============== DONE WITH MIGRATION ================ 30812.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30813.1 LDB: Largest compute 2961 load 0.043170 is 14.4% of average load 0.299626 LDB: Average compute 0.010241 is 3.4% of average load 0.299626 LDB: TIME 30813.2 LOAD: AVG 0.299626 MAX 0.326973 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30813.2 LOAD: AVG 0.299626 MAX 0.326973 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30813.2 LOAD: AVG 0.299626 MAX 0.315792 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30813.2 LDB: =============== DONE WITH MIGRATION ================ 30813.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46101000 228.382 -191.092 192.284 -191.092 391.465 -488.202 192.284 -488.202 291.244 GPRESSURE: 46101000 276.258 -211.785 266.292 -121.122 368.007 -352.791 6.66037 -210.162 307.043 PRESSAVG: 46101000 -20.2586 -23.1386 -47.7288 -23.1386 22.0344 38.7883 -47.7288 38.7883 4.75871 GPRESSAVG: 46101000 -19.0391 -21.3064 -47.7044 -22.8499 20.7644 38.8866 -48.0909 39.7991 4.22585 TIMING: 46101000 CPU: 30813.4, 0.00853701/step Wall: 30813.4, 0.00853701/step, 9.24605 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46101000 1829.9472 10329.1725 6806.0663 79.3559 -67978.7745 -552.0689 0.0000 0.0000 21939.8474 -27546.4541 310.0910 -49486.3015 -27369.0634 309.7348 303.6971 317.1028 310171.7190 2.1782 1.9837 PRESSURE: 46101500 -387.221 -9.04342 -265.378 -9.04342 518.592 -255.037 -265.378 -255.037 68.3746 GPRESSURE: 46101500 -287.378 0.792829 -328.88 145.54 380.358 -358.757 -163.141 -325.939 129.022 PRESSAVG: 46101500 -50.2238 -32.2703 -49.5786 -32.2703 63.262 11.1543 -49.5786 11.1543 21.806 GPRESSAVG: 46101500 -51.483 -31.7799 -50.627 -30.8479 64.7234 11.1728 -50.6344 12.2693 22.0805 TIMING: 46101500 CPU: 30817.7, 0.00852446/step Wall: 30817.7, 0.00852446/step, 9.23128 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46101500 1856.8738 10327.4710 6842.9679 79.6078 -67997.6368 -572.5489 0.0000 0.0000 21816.6729 -27646.5923 308.3500 -49463.2652 -27484.5260 308.8551 66.5818 74.0005 310348.7188 11.6147 11.7736 PRESSURE: 46102000 424.744 -82.3428 -367.216 -82.3428 140.622 339.624 -367.216 339.624 390.462 GPRESSURE: 46102000 379.415 -80.5614 -471.73 -183.181 93.8592 291.664 -540.254 174.493 541.023 PRESSAVG: 46102000 -14.2933 14.1885 -9.49627 14.1885 39.3242 -16.2738 -9.49627 -16.2738 -3.7005 GPRESSAVG: 46102000 -15.9821 15.6064 -10.0556 13.4684 41.8442 -18.3546 -9.24717 -15.0025 -4.9974 TIMING: 46102000 CPU: 30821.9, 0.00853928/step Wall: 30821.9, 0.00853928/step, 9.24615 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46102000 1843.8701 10248.3015 6823.2959 86.6606 -68021.5254 -534.4496 0.0000 0.0000 21833.7214 -27720.1254 308.5910 -49553.8468 -27542.3588 308.0590 318.6095 338.0991 311418.0913 7.1101 6.9549 LDB: ============= START OF LOAD BALANCING ============== 30826.4 LDB: ============== END OF LOAD BALANCING =============== 30826.4 LDB: =============== DONE WITH MIGRATION ================ 30826.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30826.8 LDB: Largest compute 2961 load 0.042139 is 14.1% of average load 0.299330 LDB: Average compute 0.010255 is 3.4% of average load 0.299330 LDB: TIME 30826.8 LOAD: AVG 0.29933 MAX 0.323191 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30826.8 LOAD: AVG 0.29933 MAX 0.323191 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30826.8 LOAD: AVG 0.29933 MAX 0.315764 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30826.8 LDB: =============== DONE WITH MIGRATION ================ 30826.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46102500 231.147 -36.0645 -207.688 -36.0645 -210.273 315.409 -207.688 315.409 194.086 GPRESSURE: 46102500 281.232 -102.429 -304.048 78.2816 -94.1591 254.801 -79.1286 374.169 196.052 PRESSAVG: 46102500 -47.2246 69.5479 -50.0574 69.5479 35.1178 18.5508 -50.0574 18.5508 35.7595 GPRESSAVG: 46102500 -47.0667 69.1159 -50.6861 67.4789 34.5983 18.768 -48.87 17.0248 35.029 TIMING: 46102500 CPU: 30826.2, 0.00851528/step Wall: 30826.2, 0.00851528/step, 9.21898 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46102500 1844.2735 10278.3255 6873.4805 87.9126 -68077.0505 -501.0910 0.0000 0.0000 21799.2195 -27694.9299 308.1034 -49494.1495 -27531.5997 308.9496 71.6532 127.7082 309858.3757 7.8842 7.5202 PRESSURE: 46103000 -430.676 229.249 158.336 229.249 -58.3206 -73.9095 158.336 -73.9095 294.562 GPRESSURE: 46103000 -414.978 333.62 116.658 151.95 -128.447 -327.602 111.834 -9.27823 362.909 PRESSAVG: 46103000 -4.7181 -1.0537 73.0949 -1.0537 55.7242 15.0509 73.0949 15.0509 5.0342 GPRESSAVG: 46103000 -3.04121 -2.25608 73.3748 -0.513225 55.0659 14.3089 70.9493 16.0202 5.21887 TIMING: 46103000 CPU: 30830.4, 0.00842098/step Wall: 30830.4, 0.00842098/step, 9.11572 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46103000 1815.9892 10286.6087 6851.2212 82.8614 -68004.2705 -566.9861 0.0000 0.0000 21839.8122 -27694.7639 308.6771 -49534.5760 -27522.0033 308.6377 -64.8117 -60.1719 309809.2524 18.6801 19.0812 PRESSURE: 46103500 -256.512 294.942 79.2374 294.942 -762.005 124.49 79.2373 124.49 -338.367 GPRESSURE: 46103500 -295.68 93.196 73.1691 248.656 -611.752 80.1635 158.112 49.0829 -364.318 PRESSAVG: 46103500 -8.96877 -21.0895 -13.157 -21.0895 18.217 17.0963 -13.157 17.0963 -13.0048 GPRESSAVG: 46103500 -8.6321 -17.9191 -13.5468 -21.5099 17.902 16.8104 -14.6103 18.0115 -13.5524 TIMING: 46103500 CPU: 30834.6, 0.00846578/step Wall: 30834.6, 0.00846578/step, 9.16303 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46103500 1914.5522 10305.4141 6916.1496 84.9127 -67957.9794 -660.1739 0.0000 0.0000 21996.0463 -27401.0784 310.8853 -49397.1247 -27232.5690 309.0030 -452.2946 -423.9166 308759.2099 -1.2522 -1.4275 LDB: ============= START OF LOAD BALANCING ============== 30840 LDB: ============== END OF LOAD BALANCING =============== 30840 LDB: =============== DONE WITH MIGRATION ================ 30840 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30840.3 LDB: Largest compute 87 load 0.041739 is 13.9% of average load 0.300820 LDB: Average compute 0.010272 is 3.4% of average load 0.300820 LDB: TIME 30840.3 LOAD: AVG 0.30082 MAX 0.332405 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30840.3 LOAD: AVG 0.30082 MAX 0.332405 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30840.3 LOAD: AVG 0.30082 MAX 0.317316 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30840.3 LDB: =============== DONE WITH MIGRATION ================ 30840.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46104000 -385.952 80.0553 -116.713 80.0553 -321.412 -257.034 -116.713 -257.034 238.639 GPRESSURE: 46104000 -197.618 18.2318 -269.503 224.49 -378.362 -218.762 -202.561 -304.998 169.97 PRESSAVG: 46104000 -0.270915 12.3236 10.9991 12.3236 -47.3519 4.29479 10.9991 4.29479 23.1915 GPRESSAVG: 46104000 -1.82941 12.4819 13.0124 12.2313 -48.0562 1.78175 13.2042 5.76812 22.9842 TIMING: 46104000 CPU: 30838.9, 0.00850501/step Wall: 30838.9, 0.00850501/step, 9.20431 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46104000 1894.5776 10338.3371 6911.9188 73.6133 -67850.3556 -651.8750 0.0000 0.0000 21985.5108 -27298.2730 310.7363 -49283.7838 -27127.5278 310.8496 -156.2416 -135.3367 310229.2881 -8.1438 -8.9671 PRESSURE: 46104500 424.036 -119.014 -410.975 -119.014 135.111 158.041 -410.975 158.041 362.616 GPRESSURE: 46104500 607.534 -312.598 -392.345 123.479 42.6127 255.544 -225.026 119.654 322.192 PRESSAVG: 46104500 32.1906 4.98577 -59.4648 4.98577 -37.29 -14.0764 -59.4648 -14.0764 -2.80643 GPRESSAVG: 46104500 31.0756 4.44732 -59.7709 9.07073 -37.4672 -13.5507 -58.1439 -13.1681 -2.43499 TIMING: 46104500 CPU: 30843.1, 0.00842899/step Wall: 30843.1, 0.008429/step, 9.12088 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46104500 1857.7298 10410.5174 6855.8048 85.1383 -67832.1161 -723.8237 0.0000 0.0000 21997.5651 -27349.1844 310.9067 -49346.7495 -27170.0297 309.4129 307.2546 324.1129 310063.0169 -2.6353 -2.9422 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 -201.755 359.759 82.3557 359.759 231.611 -260.745 82.3557 -260.745 621.975 GPRESSURE: 46105000 -71.3094 334.821 -33.3383 186.477 257.297 -276.325 127.636 -432.021 536.082 PRESSAVG: 46105000 -21.2606 56.8356 -31.8273 56.8356 -5.4744 -5.38862 -31.8273 -5.38862 26.2775 GPRESSAVG: 46105000 -21.5811 54.9103 -33.2604 56.3341 -5.24463 -6.82568 -32.012 -5.97049 25.3351 TIMING: 46105000 CPU: 30847.3, 0.00845886/step Wall: 30847.3, 0.00845886/step, 9.15201 hours remaining, 3875.109375 MB of memory 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 1866.5954 10404.0855 6844.9437 84.0605 -68090.5423 -586.0901 0.0000 0.0000 22042.9486 -27433.9988 311.5482 -49476.9474 -27266.5942 311.1606 217.2772 240.6898 309704.5337 -0.1525 -0.4969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46105000 PRESSURE: 46105500 202.338 93.3125 -199.4 93.3125 -115.156 -272.627 -199.4 -272.627 -240.748 GPRESSURE: 46105500 138.185 141.628 -69.9204 146.469 41.623 -257.813 -203.62 -201.009 -294.825 PRESSAVG: 46105500 -44.4586 57.7079 -15.4785 57.7079 35.1643 -50.1205 -15.4785 -50.1205 28.4226 GPRESSAVG: 46105500 -44.5647 59.7486 -14.1718 57.7897 35.8898 -50.5408 -17.2415 -49.2435 30.4487 TIMING: 46105500 CPU: 30851.6, 0.00846357/step Wall: 30851.6, 0.00846357/step, 9.15593 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46105500 1891.3478 10448.3822 6870.9056 78.4240 -68187.4108 -374.6648 0.0000 0.0000 21936.3941 -27336.6218 310.0421 -49273.0159 -27166.4118 310.9477 -51.1888 -38.3390 309872.6439 6.3761 7.2579 LDB: ============= START OF LOAD BALANCING ============== 30853.5 LDB: ============== END OF LOAD BALANCING =============== 30853.5 LDB: =============== DONE WITH MIGRATION ================ 30853.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30853.9 LDB: Largest compute 1282 load 0.043934 is 14.6% of average load 0.300919 LDB: Average compute 0.010249 is 3.4% of average load 0.300919 LDB: TIME 30853.9 LOAD: AVG 0.300919 MAX 0.325253 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30853.9 LOAD: AVG 0.300919 MAX 0.325253 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30853.9 LOAD: AVG 0.300919 MAX 0.316968 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30853.9 LDB: =============== DONE WITH MIGRATION ================ 30853.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46106000 -332.615 -33.5336 -100.728 -33.5336 -485.694 -314.278 -100.728 -314.278 49.947 GPRESSURE: 46106000 -309.169 -221.589 -176.347 -32.8829 -320.965 -183.322 -233.981 -304.275 -27.5734 PRESSAVG: 46106000 -42.2409 60.7953 -14.9218 60.7953 17.2171 -59.4609 -14.9218 -59.4609 9.91191 GPRESSAVG: 46106000 -44.2376 62.1346 -13.8007 59.1854 19.8056 -59.7658 -15.1403 -58.2409 9.27936 TIMING: 46106000 CPU: 30855.8, 0.00843167/step Wall: 30855.8, 0.00843167/step, 9.12026 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46106000 1863.4716 10449.2525 6857.9813 91.3030 -67355.7605 -981.1666 0.0000 0.0000 21875.8206 -27199.0980 309.1860 -49074.9186 -27024.3576 311.0353 -256.1207 -219.2356 311403.4412 -5.0373 -5.0509 PRESSURE: 46106500 111.676 89.4468 45.8977 89.4468 238.476 418.424 45.8977 418.424 172.812 GPRESSURE: 46106500 71.5796 -138.273 84.5751 125.686 311.535 406.709 118.914 395.097 182.64 PRESSAVG: 46106500 -17.0981 45.2441 6.28081 45.2441 89.6989 -37.5711 6.28081 -37.5711 -18.3883 GPRESSAVG: 46106500 -18.173 46.4232 6.69687 46.7978 89.2825 -38.8069 8.15186 -36.3051 -16.9191 TIMING: 46106500 CPU: 30860, 0.00844489/step Wall: 30860, 0.00844489/step, 9.13338 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46106500 1880.2350 10420.2512 6847.7715 85.5702 -67892.3915 -572.8054 0.0000 0.0000 21796.0236 -27435.3453 308.0582 -49231.3690 -27268.3583 310.5755 174.3216 188.5849 311198.6427 18.0708 18.0635 PRESSURE: 46107000 14.2326 347.512 -117.539 347.512 -245.367 159.909 -117.539 159.909 -240.66 GPRESSURE: 46107000 272.728 273.505 -32.6069 318.169 -372.076 88.8135 -7.30864 239.617 -291.191 PRESSAVG: 46107000 -6.77472 -32.8359 35.441 -32.8359 -8.46896 29.3294 35.441 29.3294 8.13994 GPRESSAVG: 46107000 -6.15322 -31.1746 33.709 -31.2379 -7.60002 29.5276 32.2545 29.1637 10.2644 TIMING: 46107000 CPU: 30864.2, 0.00849172/step Wall: 30864.2, 0.00849172/step, 9.18285 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46107000 1883.2716 10367.0110 6849.4171 73.1593 -67962.6855 -583.5092 0.0000 0.0000 21876.4701 -27496.8656 309.1952 -49373.3356 -27329.6337 310.5231 -157.2647 -130.1794 311646.2421 -2.3679 -1.1629 LDB: ============= START OF LOAD BALANCING ============== 30867.1 LDB: ============== END OF LOAD BALANCING =============== 30867.1 LDB: =============== DONE WITH MIGRATION ================ 30867.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30867.4 LDB: Largest compute 3032 load 0.042186 is 14.1% of average load 0.299245 LDB: Average compute 0.010247 is 3.4% of average load 0.299245 LDB: TIME 30867.4 LOAD: AVG 0.299245 MAX 0.319992 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30867.4 LOAD: AVG 0.299245 MAX 0.319992 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30867.4 LOAD: AVG 0.299245 MAX 0.31557 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30867.4 LDB: =============== DONE WITH MIGRATION ================ 30867.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46107500 -367.976 25.4859 -17.604 25.4859 -223.504 -88.1598 -17.604 -88.1598 -4.77805 GPRESSURE: 46107500 -254.418 157.167 -187.743 -110.216 -277.936 -41.1674 -27.9493 5.17869 -2.3863 PRESSAVG: 46107500 -31.5811 12.3037 22.9959 12.3037 -0.304327 39.7039 22.9959 39.7039 1.09331 GPRESSAVG: 46107500 -29.3471 8.36447 22.8045 12.7639 -0.226259 41.4753 21.4259 40.1368 1.10292 TIMING: 46107500 CPU: 30868.5, 0.00849964/step Wall: 30868.5, 0.00849964/step, 9.19024 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46107500 1875.2083 10450.2039 6876.5800 87.7042 -67898.7642 -663.7746 0.0000 0.0000 21833.1924 -27439.6498 308.5835 -49272.8422 -27271.6126 309.6172 -198.7528 -178.2465 310656.5649 -10.2640 -9.4902 PRESSURE: 46108000 -279.476 -239.879 37.5992 -239.879 -322.9 -310.592 37.5992 -310.592 -670.444 GPRESSURE: 46108000 -258.851 -203.453 34.219 -187.515 -330.269 -211.529 81.8075 -143.382 -595.763 PRESSAVG: 46108000 -47.865 50.9713 40.4146 50.9713 -42.5431 49.1505 40.4146 49.1505 -26.8297 GPRESSAVG: 46108000 -47.8458 52.4352 42.1054 52.0831 -43.1984 49.9396 41.4121 48.3474 -27.5917 TIMING: 46108000 CPU: 30872.7, 0.00849836/step Wall: 30872.7, 0.00849835/step, 9.18766 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46108000 1865.5070 10321.1932 6870.4902 95.4865 -67836.8479 -631.1629 0.0000 0.0000 21879.5742 -27435.7597 309.2391 -49315.3339 -27268.5858 310.1052 -424.2734 -394.9607 310551.3371 -39.0792 -39.5453 PRESSURE: 46108500 15.1731 -221.095 -294.646 -221.095 43.8772 292.748 -294.646 292.748 50.4828 GPRESSURE: 46108500 43.3615 -60.9012 -175.334 -130.363 120.874 332.701 -190.984 166.658 76.3033 PRESSAVG: 46108500 -42.7765 38.3958 53.3042 38.3958 38.9936 16.5559 53.3042 16.5559 15.8132 GPRESSAVG: 46108500 -43.0726 36.4027 53.0092 38.64 37.5287 18.0747 50.0876 16.4764 15.4396 TIMING: 46108500 CPU: 30877, 0.00843093/step Wall: 30877, 0.00843093/step, 9.1136 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46108500 1863.4290 10325.7937 6830.3810 83.9079 -68167.3901 -351.7384 0.0000 0.0000 22194.5544 -27221.0626 313.6909 -49415.6171 -27044.4074 310.3581 36.5111 80.1796 310496.4073 4.0101 3.2986 LDB: ============= START OF LOAD BALANCING ============== 30880.6 LDB: ============== END OF LOAD BALANCING =============== 30880.6 LDB: =============== DONE WITH MIGRATION ================ 30880.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30881 LDB: Largest compute 2939 load 0.041212 is 13.7% of average load 0.299800 LDB: Average compute 0.010244 is 3.4% of average load 0.299800 LDB: TIME 30881 LOAD: AVG 0.2998 MAX 0.322672 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30881 LOAD: AVG 0.2998 MAX 0.322672 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30881 LOAD: AVG 0.2998 MAX 0.316206 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30881 LDB: =============== DONE WITH MIGRATION ================ 30881 Info: useSync: 1 useProxySync: 0 PRESSURE: 46109000 756.975 38.8783 377.71 38.8783 16.4204 -248.999 377.71 -248.999 11.199 GPRESSURE: 46109000 730.858 21.647 438.539 106.547 148.736 -167.345 271.306 -165.534 -3.03004 PRESSAVG: 46109000 31.1653 54.4035 57.5674 54.4035 -25.5819 2.01452 57.5674 2.01452 -5.25305 GPRESSAVG: 46109000 30.9494 54.182 57.4965 54.2644 -25.8237 0.89198 58.1031 1.74582 -5.25667 TIMING: 46109000 CPU: 30881.2, 0.0084824/step Wall: 30881.2, 0.0084824/step, 9.16806 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46109000 1831.6888 10414.7337 6862.5587 91.8006 -67917.7969 -647.7868 0.0000 0.0000 22140.9110 -27223.8909 312.9327 -49364.8018 -27053.9623 311.1929 261.5316 292.1880 312022.8523 0.1101 -0.0437 PRESSURE: 46109500 468.948 390.907 120.065 390.907 -490.737 3.90383 120.065 3.90383 -265.113 GPRESSURE: 46109500 412.406 100.004 70.1952 337.904 -342.984 43.3678 3.63998 232.466 -296.702 PRESSAVG: 46109500 121.277 -4.91178 29.9505 -4.91178 -52.4297 5.10476 29.9505 5.10476 19.4468 GPRESSAVG: 46109500 123.703 -3.76011 29.8277 -6.61074 -52.9422 5.24469 31.7729 4.45771 20.0616 TIMING: 46109500 CPU: 30885.4, 0.00839639/step Wall: 30885.4, 0.00839639/step, 9.07394 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46109500 1916.9311 10380.0168 6903.7563 91.4479 -67843.1831 -612.9812 0.0000 0.0000 21959.2951 -27204.7171 310.3658 -49164.0121 -27039.1271 310.8264 -95.6341 -75.7599 311769.1973 29.4315 30.2740 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 -186.864 -221.069 69.5531 -221.069 -22.8311 -43.6652 69.5531 -43.6652 321.544 GPRESSURE: 46110000 -147.431 -115.105 214.294 -231.901 223.334 -41.3837 27.0515 7.62971 109.613 PRESSAVG: 46110000 74.2541 -9.34805 1.74507 -9.34805 -38.2776 -13.3861 1.74507 -13.3861 17.2205 GPRESSAVG: 46110000 74.2121 -9.95806 0.934914 -10.3538 -40.7254 -14.1611 2.62031 -12.3856 17.4573 TIMING: 46110000 CPU: 30889.6, 0.00841393/step Wall: 30889.6, 0.00841393/step, 9.09171 hours remaining, 3875.109375 MB of memory 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 1838.7346 10299.4455 6850.3952 88.8041 -67887.0571 -506.6658 0.0000 0.0000 22121.4094 -27194.9341 312.6571 -49316.3435 -27013.5572 311.4045 37.2828 61.8387 310607.9427 17.7323 16.9813 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46110000 LDB: ============= START OF LOAD BALANCING ============== 30894.1 LDB: ============== END OF LOAD BALANCING =============== 30894.1 LDB: =============== DONE WITH MIGRATION ================ 30894.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30894.4 LDB: Largest compute 1458 load 0.041604 is 13.9% of average load 0.298685 LDB: Average compute 0.010207 is 3.4% of average load 0.298685 LDB: TIME 30894.4 LOAD: AVG 0.298685 MAX 0.324537 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30894.4 LOAD: AVG 0.298685 MAX 0.324537 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30894.4 LOAD: AVG 0.298685 MAX 0.314191 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30894.4 LDB: =============== DONE WITH MIGRATION ================ 30894.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46110500 -92.9915 -205.95 360.314 -205.95 -353.292 -6.74609 360.314 -6.74609 46.5013 GPRESSURE: 46110500 -115.027 -160.547 440.568 -11.8837 -309.505 -194.131 171.162 -190.107 22.8122 PRESSAVG: 46110500 89.3213 12.8468 35.5177 12.8468 -13.2795 21.6171 35.5177 21.6171 14.3273 GPRESSAVG: 46110500 87.83 11.6778 36.5151 13.5376 -14.3748 21.7652 35.9293 20.5426 14.1602 TIMING: 46110500 CPU: 30893.8, 0.00842127/step Wall: 30893.8, 0.00842127/step, 9.09848 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46110500 1853.1269 10278.1244 6774.7448 77.6262 -67778.6915 -623.3536 0.0000 0.0000 22001.7154 -27416.7074 310.9654 -49418.4228 -27247.7597 309.8036 -133.2607 -133.9067 311471.8560 30.1230 29.2051 PRESSURE: 46111000 -101.107 -0.0218152 227.2 -0.0218152 -87.4327 -138.373 227.2 -138.373 -19.488 GPRESSURE: 46111000 -31.4638 32.5732 281.454 90.3102 22.8143 -249.159 316.363 -106.95 -54.5417 PRESSAVG: 46111000 23.8111 -22.1525 63.6118 -22.1525 24.6436 -23.0331 63.6118 -23.0331 -18.8424 GPRESSAVG: 46111000 25.8171 -20.6984 62.7268 -25.2886 24.1311 -22.103 64.8727 -22.9911 -17.6844 TIMING: 46111000 CPU: 30898, 0.0083893/step Wall: 30898, 0.0083893/step, 9.06278 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46111000 1907.8509 10372.4591 6873.2301 79.3298 -67819.9146 -546.3868 0.0000 0.0000 21899.2563 -27234.1752 309.5173 -49133.4315 -27063.4061 309.5220 -69.3426 -21.0637 311432.3026 9.8708 10.7546 PRESSURE: 46111500 304.629 227.083 185.54 227.083 10.3948 151.464 185.54 151.464 16.1973 GPRESSURE: 46111500 248.549 124.372 -18.3962 191.737 91.8903 116.985 121.782 104.595 1.98964 PRESSAVG: 46111500 -28.3777 32.3021 25.5985 32.3021 62.067 -15.984 25.5985 -15.984 -0.737465 GPRESSAVG: 46111500 -28.7003 32.1776 25.4298 32.7259 62.0399 -16.3679 24.4891 -17.0715 -0.873296 TIMING: 46111500 CPU: 30902.2, 0.00841518/step Wall: 30902.2, 0.00841518/step, 9.08957 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46111500 1903.7841 10234.0823 6853.6847 83.9394 -67618.3367 -732.9519 0.0000 0.0000 21931.6535 -27344.1447 309.9751 -49275.7982 -27165.9741 309.4549 110.4070 114.1429 311006.5859 10.9840 10.8221 LDB: ============= START OF LOAD BALANCING ============== 30907.6 LDB: ============== END OF LOAD BALANCING =============== 30907.6 LDB: =============== DONE WITH MIGRATION ================ 30907.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30907.9 LDB: Largest compute 1282 load 0.043995 is 14.7% of average load 0.299692 LDB: Average compute 0.010233 is 3.4% of average load 0.299692 LDB: TIME 30907.9 LOAD: AVG 0.299692 MAX 0.321772 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30907.9 LOAD: AVG 0.299692 MAX 0.321772 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30907.9 LOAD: AVG 0.299692 MAX 0.3159 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30907.9 LDB: =============== DONE WITH MIGRATION ================ 30907.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46112000 -278.365 307.239 -4.45774 307.239 38.2982 -45.1123 -4.45774 -45.1123 -93.2371 GPRESSURE: 46112000 -185.794 236.996 0.455247 373.749 -31.6383 -106.969 35.2666 -40.8408 -87.6808 PRESSAVG: 46112000 50.0773 32.4743 12.3203 32.4743 -42.4327 -2.84191 12.3203 -2.84191 5.54121 GPRESSAVG: 46112000 51.1986 31.4143 11.337 30.8253 -43.9849 -2.5514 14.0405 -2.30069 4.88585 TIMING: 46112000 CPU: 30906.5, 0.00854112/step Wall: 30906.5, 0.00854112/step, 9.22441 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46112000 1894.0960 10467.2279 6844.9326 78.7042 -67467.6635 -911.1655 0.0000 0.0000 22042.3753 -27051.4931 311.5401 -49093.8684 -26878.6020 310.9304 -111.1014 -101.7043 310708.7655 4.3953 4.0332 PRESSURE: 46112500 322.685 167.826 -287.108 167.826 457.742 164.879 -287.108 164.879 -110.153 GPRESSURE: 46112500 352.508 10.4077 -285.06 -29.1559 392.263 119.293 -350.864 -29.7769 -28.8446 PRESSAVG: 46112500 28.3276 17.3219 8.1866 17.3219 -54.5022 3.63212 8.1866 3.63212 13.7895 GPRESSAVG: 46112500 28.6189 17.561 9.686 19.6108 -52.7177 4.58668 6.64308 1.47533 13.9719 TIMING: 46112500 CPU: 30910.7, 0.00843766/step Wall: 30910.7, 0.00843766/step, 9.1115 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46112500 1886.7284 10354.1704 6904.5171 74.9381 -67764.2052 -480.4496 0.0000 0.0000 22108.9048 -26915.3959 312.4804 -49024.3007 -26745.4609 311.4282 223.4244 238.6421 310143.2009 -4.1284 -3.3756 PRESSURE: 46113000 -418.362 29.6648 9.67749 29.6648 236.58 139.709 9.67749 139.709 34.424 GPRESSURE: 46113000 -375.786 -3.55919 -3.5592 58.7315 130.236 50.7115 -133.783 118.029 62.7802 PRESSAVG: 46113000 -28.4632 76.228 -24.79 76.228 62.1562 -28.9834 -24.79 -28.9834 -17.7944 GPRESSAVG: 46113000 -26.8899 75.7739 -24.8822 76.501 61.759 -29.5207 -23.0802 -26.6787 -18.5207 TIMING: 46113000 CPU: 30914.9, 0.00841074/step Wall: 30914.9, 0.00841074/step, 9.08126 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46113000 1827.7163 10325.7860 6819.3864 79.3360 -67444.2483 -732.1728 0.0000 0.0000 22154.4731 -26969.7233 313.1244 -49124.1963 -26796.6205 311.6747 -49.1192 -60.9232 311386.7877 5.2995 5.4495 PRESSURE: 46113500 -1179.22 -429.66 137.563 -429.66 -503.279 43.418 137.563 43.418 -521.204 GPRESSURE: 46113500 -1059.66 -264.337 55.099 -292.104 -593.148 34.7504 -2.58222 124.311 -469.373 PRESSAVG: 46113500 18.9504 42.7886 -39.5518 42.7886 30.6673 -17.7026 -39.5518 -17.7026 12.4244 GPRESSAVG: 46113500 18.5273 43.4599 -40.936 41.4004 31.3508 -18.3851 -40.9817 -17.82 11.0033 TIMING: 46113500 CPU: 30919.1, 0.00842471/step Wall: 30919.1, 0.00842471/step, 9.09518 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46113500 1855.6917 10263.3797 6896.6870 79.6113 -67388.6043 -1010.7045 0.0000 0.0000 21932.7360 -27371.2031 309.9904 -49303.9391 -27194.1862 310.8176 -734.5689 -707.3934 310084.7503 20.6807 20.2938 LDB: ============= START OF LOAD BALANCING ============== 30921.1 LDB: ============== END OF LOAD BALANCING =============== 30921.1 LDB: =============== DONE WITH MIGRATION ================ 30921.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30921.4 LDB: Largest compute 1282 load 0.042679 is 14.1% of average load 0.301782 LDB: Average compute 0.010298 is 3.4% of average load 0.301782 LDB: TIME 30921.4 LOAD: AVG 0.301782 MAX 0.325243 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30921.4 LOAD: AVG 0.301782 MAX 0.325243 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30921.4 LOAD: AVG 0.301782 MAX 0.31774 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30921.4 LDB: =============== DONE WITH MIGRATION ================ 30921.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46114000 -128.755 9.56937 123.457 9.56937 -287.938 166.799 123.457 166.799 -503.99 GPRESSURE: 46114000 -114.701 -25.8204 189.706 92.3855 -243.065 119.692 183.212 129.751 -470.595 PRESSAVG: 46114000 -5.51888 36.7268 45.2608 36.7268 -19.4345 -22.1407 45.2608 -22.1407 1.19609 GPRESSAVG: 46114000 -4.32412 37.4428 46.4582 35.1512 -19.5338 -23.024 44.7079 -24.5261 -0.298755 TIMING: 46114000 CPU: 30923.3, 0.00844829/step Wall: 30923.3, 0.00844829/step, 9.11946 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46114000 1882.5441 10424.2085 6842.1961 86.4963 -67794.0021 -680.2850 0.0000 0.0000 21986.1584 -27252.6838 310.7455 -49238.8421 -27079.1258 310.4573 -306.8942 -276.1205 310210.2290 -7.9191 -8.0522 PRESSURE: 46114500 -617.951 46.0285 -148.471 46.0285 -434.991 -483.88 -148.471 -483.88 -76.5576 GPRESSURE: 46114500 -603.205 156.48 -33.5017 -414.042 -447.741 -283.386 -294.475 -499.582 -33.0421 PRESSAVG: 46114500 13.0697 59.7777 44.8555 59.7777 17.6401 -27.9254 44.8555 -27.9254 -0.39565 GPRESSAVG: 46114500 12.9085 60.9099 43.7782 60.5217 16.7236 -28.4484 45.2766 -28.1661 1.19414 TIMING: 46114500 CPU: 30927.5, 0.00838091/step Wall: 30927.5, 0.00838091/step, 9.04556 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46114500 1910.4780 10397.6454 6836.8453 78.6548 -68090.6093 -507.7953 0.0000 0.0000 21964.0541 -27410.7268 310.4331 -49374.7810 -27245.2199 309.8477 -376.4999 -361.3292 310319.8872 10.1047 10.2754 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 -33.6478 162.939 -392.96 162.939 528.087 -85.8652 -392.96 -85.8652 -20.834 GPRESSURE: 46115000 59.7159 127.403 -280.744 324.092 426.503 -92.3761 -287.513 -115.56 35.2272 PRESSAVG: 46115000 -2.94173 73.6082 -7.76189 73.6082 -10.5306 10.5236 -7.76189 10.5236 -23.5325 GPRESSAVG: 46115000 -0.852 73.2213 -8.18298 73.507 -11.2451 9.45663 -5.84878 10.6052 -22.8945 TIMING: 46115000 CPU: 30931.7, 0.00838503/step Wall: 30931.7, 0.00838503/step, 9.04885 hours remaining, 3875.109375 MB of memory 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 1906.5599 10305.2991 6766.5511 84.9317 -67725.3243 -660.4747 0.0000 0.0000 21851.0916 -27471.3656 308.8365 -49322.4572 -27304.0515 309.9006 157.8684 173.8153 310810.5323 -12.3349 -11.6638 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46115000 LDB: ============= START OF LOAD BALANCING ============== 30934.5 LDB: ============== END OF LOAD BALANCING =============== 30934.5 LDB: =============== DONE WITH MIGRATION ================ 30934.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30934.9 LDB: Largest compute 140 load 0.043420 is 14.5% of average load 0.299166 LDB: Average compute 0.010246 is 3.4% of average load 0.299166 LDB: TIME 30934.9 LOAD: AVG 0.299166 MAX 0.324889 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30934.9 LOAD: AVG 0.299166 MAX 0.324889 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30934.9 LOAD: AVG 0.299166 MAX 0.315561 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30934.9 LDB: =============== DONE WITH MIGRATION ================ 30934.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46115500 -171.843 325.236 182.144 325.236 -54.5267 -108.453 182.144 -108.453 64.713 GPRESSURE: 46115500 -193.076 333.573 241.57 355.727 38.2124 -1.24859 194.394 -124.413 38.2655 PRESSAVG: 46115500 29.6715 85.7772 21.1662 85.7772 23.4211 0.858723 21.1662 0.858723 -5.52706 GPRESSAVG: 46115500 29.9435 85.615 21.0519 85.295 21.9502 2.30867 21.6772 -0.42173 -7.00755 TIMING: 46115500 CPU: 30936, 0.00846978/step Wall: 30936, 0.00846978/step, 9.13913 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46115500 1892.5969 10383.3739 6821.9110 91.2842 -67667.4758 -848.6818 0.0000 0.0000 21972.5602 -27354.4314 310.5533 -49326.9916 -27178.6396 310.4612 -53.8854 -38.8659 310431.9026 15.8552 14.9620 PRESSURE: 46116000 -367.612 -22.8609 -228.652 -22.8609 183.866 -293.733 -228.652 -293.733 3.73167 GPRESSURE: 46116000 -527.808 -156.382 -210.747 9.32152 124.961 -232.036 -214.686 -331.108 167.787 PRESSAVG: 46116000 4.66959 -18.5199 20.2037 -18.5199 22.4705 42.3755 20.2037 42.3755 16.4423 GPRESSAVG: 46116000 3.31209 -19.1858 18.951 -18.5251 24.1668 41.718 22.0325 42.497 16.5475 TIMING: 46116000 CPU: 30940.2, 0.00846558/step Wall: 30940.2, 0.00846558/step, 9.13342 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46116000 1913.7676 10358.8436 6830.8663 88.9149 -67765.7736 -705.5286 0.0000 0.0000 21903.2174 -27375.6923 309.5732 -49278.9097 -27195.1398 309.8772 -60.0049 -78.3535 309718.4705 14.5275 14.6755 PRESSURE: 46116500 -175.823 -537.727 394.134 -537.727 -266.139 105.376 394.134 105.376 215.776 GPRESSURE: 46116500 -213.728 -612.513 421.943 -638.062 -219.445 -45.7693 221.879 179.406 221.057 PRESSAVG: 46116500 -14.6928 -12.0884 15.4567 -12.0884 29.7427 20.3252 15.4567 20.3252 -5.66621 GPRESSAVG: 46116500 -14.2483 -12.3495 17.6293 -13.9176 28.3309 18.6711 11.7541 19.0804 -7.53417 TIMING: 46116500 CPU: 30944.4, 0.0084052/step Wall: 30944.4, 0.0084052/step, 9.06711 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46116500 1776.9962 10426.3787 6823.6794 87.1227 -67857.4977 -611.3564 0.0000 0.0000 22092.3208 -27262.3561 312.2460 -49354.6770 -27088.9452 310.3005 -75.3957 -70.7056 309126.2559 3.1279 2.1828 LDB: ============= START OF LOAD BALANCING ============== 30948 LDB: ============== END OF LOAD BALANCING =============== 30948 LDB: =============== DONE WITH MIGRATION ================ 30948.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30948.4 LDB: Largest compute 167 load 0.041048 is 13.7% of average load 0.300421 LDB: Average compute 0.010266 is 3.4% of average load 0.300421 LDB: TIME 30948.4 LOAD: AVG 0.300421 MAX 0.326266 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30948.4 LOAD: AVG 0.300421 MAX 0.326266 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30948.4 LOAD: AVG 0.300421 MAX 0.316672 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30948.4 LDB: =============== DONE WITH MIGRATION ================ 30948.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46117000 -575.41 45.7991 177.606 45.7991 212.914 -82.3886 177.606 -82.3886 340.962 GPRESSURE: 46117000 -474.261 -54.5394 297.958 28.621 178.013 77.7085 -47.6036 -95.1523 348.801 PRESSAVG: 46117000 48.1581 29.1525 29.8478 29.1525 53.5554 -34.3299 29.8478 -34.3299 -1.40705 GPRESSAVG: 46117000 49.082 29.6044 29.2834 28.4904 51.5208 -34.5282 28.8305 -33.6537 -2.88717 TIMING: 46117000 CPU: 30948.6, 0.00841086/step Wall: 30948.6, 0.00841086/step, 9.07205 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46117000 1880.0600 10306.2375 6866.5054 74.0312 -67882.0116 -550.7384 0.0000 0.0000 21741.2380 -27564.6778 307.2839 -49305.9158 -27396.1904 309.9834 -7.1779 17.5178 309880.7265 33.4355 32.5719 PRESSURE: 46117500 101.504 -133.657 -11.0258 -133.657 -669.351 302.185 -11.0258 302.185 -150.993 GPRESSURE: 46117500 152.93 -187.29 28.1196 -6.84486 -521.681 296.986 -134.148 184.85 -205.062 PRESSAVG: 46117500 -36.5636 30.577 2.94329 30.577 20.0547 36.9695 2.94329 36.9695 -4.6014 GPRESSAVG: 46117500 -37.3371 31.7407 1.7184 31.0521 20.3515 36.4998 2.91277 39.9745 -4.99148 TIMING: 46117500 CPU: 30952.8, 0.00839377/step Wall: 30952.8, 0.00839377/step, 9.05245 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46117500 1939.2678 10176.8389 6798.3977 81.6220 -67838.4027 -682.5639 0.0000 0.0000 21916.0849 -27608.7552 309.7551 -49524.8401 -27439.5221 307.3556 -239.6131 -191.2710 310614.9948 -7.0368 -7.3257 PRESSURE: 46118000 -139.725 -13.6755 178.43 -13.6755 -560.372 101.878 178.43 101.878 260.899 GPRESSURE: 46118000 -70.1868 -93.7039 116.471 131.808 -444.261 274.799 142.99 234.252 122.192 PRESSAVG: 46118000 32.4401 -52.4963 101.735 -52.4963 17.9626 108.361 101.735 108.361 -5.22902 GPRESSAVG: 46118000 32.3315 -52.3981 99.5358 -50.9569 18.8922 108.593 100.843 108.066 -5.61906 TIMING: 46118000 CPU: 30957, 0.00837937/step Wall: 30957, 0.00837937/step, 9.03576 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46118000 1832.1199 10543.6678 6912.9436 79.7195 -67752.3991 -757.6940 0.0000 0.0000 21856.4336 -27285.2087 308.9120 -49141.6423 -27112.0276 309.0683 -146.3995 -130.7520 309758.3029 15.0579 15.2015 LDB: ============= START OF LOAD BALANCING ============== 30961.5 LDB: ============== END OF LOAD BALANCING =============== 30961.5 LDB: =============== DONE WITH MIGRATION ================ 30961.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30961.8 LDB: Largest compute 1282 load 0.043603 is 14.5% of average load 0.300555 LDB: Average compute 0.010279 is 3.4% of average load 0.300555 LDB: TIME 30961.8 LOAD: AVG 0.300555 MAX 0.325644 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30961.8 LOAD: AVG 0.300555 MAX 0.325644 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30961.8 LOAD: AVG 0.300555 MAX 0.316468 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30961.8 LDB: =============== DONE WITH MIGRATION ================ 30961.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46118500 -425.05 48.1111 452.033 48.1111 281.946 -115.413 452.033 -115.413 20.6179 GPRESSURE: 46118500 -349.569 70.4295 726.776 6.86355 337.196 -98.9331 292.301 -42.6662 -93.0341 PRESSAVG: 46118500 -32.0458 52.0913 11.5083 52.0913 4.47271 54.6389 11.5083 54.6389 17.243 GPRESSAVG: 46118500 -30.4852 55.1346 13.0939 50.8088 4.86603 54.1161 13.6377 54.9672 17.1907 TIMING: 46118500 CPU: 30961.2, 0.00847505/step Wall: 30961.2, 0.00847505/step, 9.13775 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46118500 1849.7938 10405.1731 6881.3574 81.4965 -67606.4937 -735.5148 0.0000 0.0000 21900.3265 -27223.8612 309.5324 -49124.1877 -27052.9920 310.8247 -40.8289 -35.1356 310058.3252 -3.4434 -2.8095 PRESSURE: 46119000 336.783 131.821 39.0383 131.821 23.6524 606.172 39.0383 606.172 -211.08 GPRESSURE: 46119000 177.467 -158.592 -107.047 128.383 142.849 474.474 231.488 354.335 -113.345 PRESSAVG: 46119000 -30.4103 -48.6722 -21.5264 -48.6722 41.6273 25.2196 -21.5264 25.2196 -4.94679 GPRESSAVG: 46119000 -32.2894 -48.847 -22.0056 -49.3174 41.6648 23.4605 -20.5256 27.0435 -3.73245 TIMING: 46119000 CPU: 30965.5, 0.00847747/step Wall: 30965.5, 0.00847747/step, 9.13918 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46119000 1816.1084 10321.8071 6855.4607 90.9807 -67604.4862 -780.7357 0.0000 0.0000 21886.9770 -27413.8879 309.3437 -49300.8649 -27240.8236 310.2365 49.7853 68.9905 311798.7018 2.0901 1.8810 PRESSURE: 46119500 269.353 436.097 246.678 436.097 167.261 75.9972 246.678 75.9972 575.094 GPRESSURE: 46119500 342.622 506.505 138.078 323.062 171.286 68.5395 309.436 -116.965 548.317 PRESSAVG: 46119500 55.5556 -36.4602 33.2943 -36.4602 -5.26404 20.1562 33.2943 20.1562 11.5108 GPRESSAVG: 46119500 56.2696 -36.9489 34.9126 -35.4376 -4.63035 20.8437 30.2876 19.5783 9.44688 TIMING: 46119500 CPU: 30969.7, 0.0084535/step Wall: 30969.7, 0.0084535/step, 9.11217 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46119500 1880.4332 10348.9458 6812.1097 75.9882 -68013.1909 -399.2152 0.0000 0.0000 22012.6359 -27282.2934 311.1197 -49294.9292 -27099.2014 309.7499 337.2361 354.0749 310437.2755 20.6008 20.3620 LDB: ============= START OF LOAD BALANCING ============== 30975 LDB: ============== END OF LOAD BALANCING =============== 30975 LDB: =============== DONE WITH MIGRATION ================ 30975 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30975.4 LDB: Largest compute 2939 load 0.043136 is 14.4% of average load 0.299947 LDB: Average compute 0.010228 is 3.4% of average load 0.299947 LDB: TIME 30975.4 LOAD: AVG 0.299947 MAX 0.323956 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30975.4 LOAD: AVG 0.299947 MAX 0.323956 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30975.4 LOAD: AVG 0.299947 MAX 0.316265 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30975.4 LDB: =============== DONE WITH MIGRATION ================ 30975.4 Info: useSync: 1 useProxySync: 0 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 292.629 -21.2429 12.8796 -21.2429 -86.8617 -149.21 12.8796 -149.21 -606.086 GPRESSURE: 46120000 215.875 -17.1386 -113.572 -99.6132 -45.0756 32.6567 -68.0258 -192.335 -464.983 PRESSAVG: 46120000 -60.4161 -10.2883 15.3286 -10.2883 60.4736 45.9856 15.3286 45.9856 -9.48278 GPRESSAVG: 46120000 -61.3523 -8.02329 14.0343 -8.72835 59.921 47.1751 17.8921 45.3358 -8.57055 TIMING: 46120000 CPU: 30973.9, 0.00850309/step Wall: 30973.9, 0.00850309/step, 9.16444 hours remaining, 3875.109375 MB of memory 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 1853.5042 10192.9439 6865.2991 77.8887 -67827.2785 -595.5137 0.0000 0.0000 21828.2352 -27604.9212 308.5135 -49433.1564 -27433.5428 309.5015 -133.4396 -98.0611 310776.6745 -3.1418 -3.3339 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46120000 PRESSURE: 46120500 -37.639 -41.8548 391.645 -41.8548 306.171 117.964 391.645 117.964 23.3205 GPRESSURE: 46120500 -53.8658 -184.419 502.641 23.8662 248.068 311.353 388.425 -156.565 56.8216 PRESSAVG: 46120500 -39.5354 -54.9336 -16.7507 -54.9336 33.7674 7.53629 -16.7507 7.53629 4.71916 GPRESSAVG: 46120500 -40.0186 -56.4924 -15.084 -54.3464 33.5442 7.57536 -16.0511 6.52904 5.63597 TIMING: 46120500 CPU: 30978.2, 0.00841172/step Wall: 30978.2, 0.00841172/step, 9.06479 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46120500 1856.3520 10322.3303 6866.4804 80.6533 -67546.2161 -899.7301 0.0000 0.0000 21724.0644 -27596.0658 307.0411 -49320.1301 -27434.6146 308.8373 97.2842 83.6746 309837.3762 -0.3496 -0.2795 PRESSURE: 46121000 224.248 -51.4808 -98.9071 -51.4808 -150.228 284.921 -98.9071 284.921 -45.4053 GPRESSURE: 46121000 290.697 -61.8347 45.866 49.9646 -161.894 310.274 -77.5614 198.719 -18.7555 PRESSAVG: 46121000 -59.1416 -10.5094 -50.3257 -10.5094 29.2433 21.9643 -50.3257 21.9643 36.6194 GPRESSAVG: 46121000 -59.6585 -10.1254 -50.9661 -9.41885 30.715 21.4306 -51.2817 24.8886 36.4837 TIMING: 46121000 CPU: 30982.4, 0.00842783/step Wall: 30982.4, 0.00842783/step, 9.08098 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46121000 1858.2894 10190.5804 6867.6673 88.3958 -67801.4367 -695.6814 0.0000 0.0000 22065.0745 -27427.1107 311.8609 -49492.1852 -27246.5501 308.8089 9.5383 36.6825 311292.7587 2.2404 2.5134 PRESSURE: 46121500 41.7397 26.7035 123.109 26.7035 150.49 93.1157 123.109 93.1157 -247.055 GPRESSURE: 46121500 -30.1435 113.247 70.3082 86.7449 191.422 35.648 43.2246 26.8188 -173.121 PRESSAVG: 46121500 18.4763 -44.6904 7.3792 -44.6904 19.0292 -10.5368 7.3792 -10.5368 22.2081 GPRESSAVG: 46121500 19.4841 -45.2407 7.16378 -42.7788 20.5499 -8.22072 8.33349 -12.9215 22.362 TIMING: 46121500 CPU: 30986.6, 0.0084559/step Wall: 30986.6, 0.0084559/step, 9.11006 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46121500 1921.2599 10371.8597 6859.6499 81.9460 -67913.4278 -531.1171 0.0000 0.0000 21883.2109 -27326.6183 309.2905 -49209.8293 -27160.5020 309.9823 -18.2752 -3.9472 309496.2994 19.9045 20.7987 LDB: ============= START OF LOAD BALANCING ============== 30988.6 LDB: ============== END OF LOAD BALANCING =============== 30988.6 LDB: =============== DONE WITH MIGRATION ================ 30988.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30988.9 LDB: Largest compute 3195 load 0.041837 is 14.0% of average load 0.299877 LDB: Average compute 0.010286 is 3.4% of average load 0.299877 LDB: TIME 30988.9 LOAD: AVG 0.299877 MAX 0.324406 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 30988.9 LOAD: AVG 0.299877 MAX 0.324406 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 30988.9 LOAD: AVG 0.299877 MAX 0.31634 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 30988.9 LDB: =============== DONE WITH MIGRATION ================ 30988.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46122000 -121.869 200.421 283.109 200.421 -515.063 338.569 283.109 338.569 -276.236 GPRESSURE: 46122000 -227.879 122.415 151.618 50.6082 -385.07 354.039 -8.83168 379.106 -310.004 PRESSAVG: 46122000 -28.2024 -11.6658 30.6722 -11.6658 4.20997 25.2198 30.6722 25.2198 -14.8732 GPRESSAVG: 46122000 -27.5916 -10.8185 29.7974 -12.8174 3.94957 21.957 29.2998 25.9246 -15.1535 TIMING: 46122000 CPU: 30990.8, 0.00848754/step Wall: 30990.8, 0.00848754/step, 9.14297 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46122000 1906.1130 10305.8077 6844.2381 81.5509 -67868.7874 -670.1065 0.0000 0.0000 22135.5687 -27265.6155 312.8572 -49401.1842 -27082.4527 310.0955 -304.3891 -307.6511 310001.8442 -12.9552 -12.9318 PRESSURE: 46122500 -193.768 382.708 244.557 382.708 -358.698 212.661 244.557 212.661 -286.585 GPRESSURE: 46122500 -151.901 358.717 294.429 290.887 -218.421 296.223 183.548 53.7666 -390.622 PRESSAVG: 46122500 71.3091 -7.76157 32.3881 -7.76157 -30.8582 -30.8044 32.3881 -30.8044 32.3427 GPRESSAVG: 46122500 71.0214 -8.9982 33.7751 -8.65848 -32.4104 -28.7388 33.3179 -30.2621 32.2886 TIMING: 46122500 CPU: 30995, 0.0084101/step Wall: 30995, 0.0084101/step, 9.05838 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46122500 1871.9786 10297.9426 6813.5261 70.4068 -67855.3451 -704.0825 0.0000 0.0000 21887.4427 -27618.1307 309.3503 -49505.5735 -27455.7246 309.3622 -279.6833 -253.6484 310657.5002 24.2646 23.6332 PRESSURE: 46123000 468.632 -0.147524 377.891 -0.147524 -353.581 154.57 377.891 154.57 -185.415 GPRESSURE: 46123000 506.944 -135.937 463.742 10.9426 -356.235 195.462 339.891 -137.952 -243.617 PRESSAVG: 46123000 41.2373 -28.3886 13.6368 -28.3886 50.9572 45.1433 13.6368 45.1433 -8.75068 GPRESSAVG: 46123000 40.9655 -28.8499 12.9852 -28.0297 48.7774 45.019 12.7181 46.3114 -9.19771 TIMING: 46123000 CPU: 30999.3, 0.00844047/step Wall: 30999.3, 0.00844048/step, 9.08992 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46123000 1884.3769 10311.0115 6823.8097 86.6674 -67546.7276 -814.8010 0.0000 0.0000 21935.9197 -27319.7433 310.0354 -49255.6630 -27142.8638 309.5241 -23.4546 -30.9695 310444.5688 27.8146 26.8484 LDB: ============= START OF LOAD BALANCING ============== 31002.1 LDB: ============== END OF LOAD BALANCING =============== 31002.1 LDB: =============== DONE WITH MIGRATION ================ 31002.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31002.4 LDB: Largest compute 1282 load 0.042663 is 14.2% of average load 0.301097 LDB: Average compute 0.010257 is 3.4% of average load 0.301097 LDB: TIME 31002.4 LOAD: AVG 0.301097 MAX 0.321835 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31002.4 LOAD: AVG 0.301097 MAX 0.321835 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31002.4 LOAD: AVG 0.301097 MAX 0.317015 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31002.4 LDB: =============== DONE WITH MIGRATION ================ 31002.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46123500 -119.434 222.537 24.8735 222.537 293.205 68.0075 24.8735 68.0075 -42.5235 GPRESSURE: 46123500 -239.321 451.694 173.074 164.177 259.038 218.107 79.8592 -51.9172 79.564 PRESSAVG: 46123500 -15.2294 61.8221 15.4461 61.8221 30.9315 0.0583798 15.4461 0.0583799 8.17302 GPRESSAVG: 46123500 -15.8591 62.9886 16.4959 63.9993 29.0792 1.07949 15.0674 0.449495 7.31938 TIMING: 46123500 CPU: 31003.5, 0.00844432/step Wall: 31003.5, 0.00844432/step, 9.09289 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46123500 1834.8385 10297.8930 6845.1546 74.9962 -67670.5466 -728.4273 0.0000 0.0000 21995.6061 -27350.4855 310.8790 -49346.0916 -27174.6231 309.9155 43.7492 33.0934 310687.2962 7.9584 6.8465 PRESSURE: 46124000 -502.87 -129.142 19.3334 -129.142 272.058 -371.834 19.3334 -371.834 626.584 GPRESSURE: 46124000 -339.218 -133.952 261.046 -165.999 294.841 -363.766 286.553 -381.199 477.215 PRESSAVG: 46124000 -9.49814 -25.5122 -44.5031 -25.5122 47.1258 64.912 -44.5031 64.912 -15.5526 GPRESSAVG: 46124000 -10.6727 -27.5355 -45.2928 -22.7981 49.9398 65.7685 -44.5983 63.6854 -13.9961 TIMING: 46124000 CPU: 31007.7, 0.00840241/step Wall: 31007.7, 0.00840241/step, 9.04659 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46124000 1824.2203 10447.0362 6855.5001 85.3194 -67957.3521 -563.3049 0.0000 0.0000 21850.3809 -27458.1999 308.8265 -49308.5809 -27276.4987 309.9342 131.9239 144.2795 310798.7496 7.3584 8.4237 PRESSURE: 46124500 -3.8534 -62.8954 -189.473 -62.8954 55.1931 210.619 -189.473 210.619 -157.435 GPRESSURE: 46124500 -3.43589 -130.813 -253.813 -132.147 54.4051 142.318 -162.496 150.403 -28.6616 PRESSAVG: 46124500 -33.6593 -70.3451 34.5037 -70.3451 49.6733 10.8963 34.5037 10.8963 33.1223 GPRESSAVG: 46124500 -31.5402 -72.8019 36.3154 -70.16 48.1484 10.1177 36.3306 10.1136 33.484 TIMING: 46124500 CPU: 31011.9, 0.00842907/step Wall: 31011.9, 0.00842907/step, 9.07412 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46124500 1874.1255 10157.6131 6801.4667 79.1865 -67631.5014 -559.9210 0.0000 0.0000 22073.1108 -27205.9198 311.9745 -49279.0305 -27025.6277 311.0968 -35.3651 7.4359 310673.0707 16.3787 16.6974 LDB: ============= START OF LOAD BALANCING ============== 31015.6 LDB: ============== END OF LOAD BALANCING =============== 31015.6 LDB: =============== DONE WITH MIGRATION ================ 31015.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31015.9 LDB: Largest compute 89 load 0.044760 is 14.9% of average load 0.299632 LDB: Average compute 0.010262 is 3.4% of average load 0.299632 LDB: TIME 31015.9 LOAD: AVG 0.299632 MAX 0.31871 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31015.9 LOAD: AVG 0.299632 MAX 0.31871 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31015.9 LOAD: AVG 0.299632 MAX 0.315916 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31015.9 LDB: =============== DONE WITH MIGRATION ================ 31015.9 Info: useSync: 1 useProxySync: 0 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 -8.48296 -253.825 127.717 -253.825 -289.63 146.1 127.717 146.1 -518.805 GPRESSURE: 46125000 27.7271 -356.253 214.802 -3.16644 -321.729 304.076 18.9784 219.892 -424.612 PRESSAVG: 46125000 77.4361 13.8212 18.0796 13.8212 -88.7288 90.5259 18.0796 90.5259 11.2133 GPRESSAVG: 46125000 78.8705 14.819 16.4993 12.6745 -88.214 91.837 14.9523 89.9406 10.3543 TIMING: 46125000 CPU: 31016.1, 0.00846511/step Wall: 31016.1, 0.00846511/step, 9.11175 hours remaining, 3875.109375 MB of memory 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 1904.7492 10323.8846 6907.1178 90.9811 -67900.4342 -531.1207 0.0000 0.0000 21770.4350 -27434.3872 307.6965 -49204.8223 -27268.0576 310.2890 -272.3060 -239.5379 310509.4181 -0.0265 0.3370 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46125000 PRESSURE: 46125500 429.948 -118.614 158.944 -118.614 180.498 91.8131 158.944 91.8131 77.9723 GPRESSURE: 46125500 549.139 -105.222 208.975 -164.648 186.47 213.848 180.409 -121.281 49.9141 PRESSAVG: 46125500 10.2471 5.9338 15.9219 5.9338 -4.42094 33.5928 15.9219 33.5928 14.5212 GPRESSAVG: 46125500 6.6536 6.19852 17.6148 3.96255 -6.0053 32.6926 18.1209 35.2111 13.9918 TIMING: 46125500 CPU: 31020.3, 0.00843284/step Wall: 31020.3, 0.00843284/step, 9.07585 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46125500 1819.0923 10389.1037 6867.2419 81.9692 -67956.4782 -539.2107 0.0000 0.0000 22042.1516 -27296.1302 311.5369 -49338.2818 -27124.8825 309.9169 229.4727 261.8411 310483.9523 6.7824 4.8800 PRESSURE: 46126000 452.757 201.559 -160.281 201.559 63.4445 -152.498 -160.281 -152.498 423.129 GPRESSURE: 46126000 409.856 261.294 24.35 190.042 131.556 -99.1924 71.3897 -102.82 413.826 PRESSAVG: 46126000 2.62692 2.30489 47.1791 2.30489 -60.0857 59.4506 47.1791 59.4506 -6.87256 GPRESSAVG: 46126000 1.98906 0.479655 47.8559 2.79188 -60.5735 60.7875 45.3646 58.7802 -6.79075 TIMING: 46126000 CPU: 31024.6, 0.00840406/step Wall: 31024.6, 0.00840406/step, 9.0437 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46126000 1814.8273 10426.7369 6863.1270 82.2386 -67842.6376 -482.3227 0.0000 0.0000 21767.5859 -27370.4445 307.6563 -49138.0305 -27205.3186 309.4839 313.1101 318.4125 310768.8941 -21.4438 -21.7917 LDB: ============= START OF LOAD BALANCING ============== 31029 LDB: ============== END OF LOAD BALANCING =============== 31029 LDB: =============== DONE WITH MIGRATION ================ 31029 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31029.4 LDB: Largest compute 3237 load 0.043218 is 14.5% of average load 0.298669 LDB: Average compute 0.010194 is 3.4% of average load 0.298669 LDB: TIME 31029.4 LOAD: AVG 0.298669 MAX 0.32322 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31029.4 LOAD: AVG 0.298669 MAX 0.32322 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31029.4 LOAD: AVG 0.298669 MAX 0.315025 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31029.4 LDB: =============== DONE WITH MIGRATION ================ 31029.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46126500 179.446 344.302 -32.6207 344.302 -576.507 179.311 -32.6207 179.311 565.446 GPRESSURE: 46126500 233.928 285.092 -45.0196 212.766 -445.6 79.9203 -125.051 169.406 363.214 PRESSAVG: 46126500 48.301 -47.1895 55.5931 -47.1895 -10.4682 -10.1226 55.5931 -10.1226 -24.1558 GPRESSAVG: 46126500 48.5586 -46.2184 55.1632 -48.0154 -12.6298 -9.53578 55.6496 -9.41986 -24.1906 TIMING: 46126500 CPU: 31028.8, 0.00843032/step Wall: 31028.8, 0.00843032/step, 9.07079 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46126500 1830.5420 10357.2934 6880.8193 77.0398 -67795.0351 -652.9128 0.0000 0.0000 21930.7335 -27371.5199 309.9621 -49302.2534 -27194.4359 310.0606 56.1285 50.5140 312178.9819 4.5590 3.9127 PRESSURE: 46127000 -41.4273 109.532 -554.527 109.532 -175.091 332.34 -554.527 332.34 -212.239 GPRESSURE: 46127000 25.7944 53.2437 -576.646 56.9255 -82.0079 254.813 -328.841 158.612 -320.39 PRESSAVG: 46127000 -11.2148 66.4233 19.3595 66.4233 -10.2427 26.287 19.3595 26.287 5.65262 GPRESSAVG: 46127000 -12.4129 64.5548 18.6093 65.3204 -11.1114 28.6538 19.2308 25.0178 7.11276 TIMING: 46127000 CPU: 31033, 0.00844015/step Wall: 31033, 0.00844015/step, 9.08019 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46127000 1886.2492 10417.1273 6808.0204 68.9409 -67918.8979 -517.5539 0.0000 0.0000 21802.3462 -27453.7679 308.1476 -49256.1140 -27286.8360 309.0120 -142.9192 -125.5344 310711.7215 -5.2683 -5.4705 PRESSURE: 46127500 538.66 -9.60147 352.076 -9.60147 553.963 -246.093 352.076 -246.093 -364.794 GPRESSURE: 46127500 658.026 49.6877 373.821 -12.5011 471.956 -192.351 362.248 -264.751 -367.569 PRESSAVG: 46127500 -40.1418 -43.3041 13.4441 -43.3041 50.9733 29.3213 13.4441 29.3213 -2.07591 GPRESSAVG: 46127500 -40.6293 -44.0074 12.4676 -41.0685 50.958 28.6142 14.243 30.9931 -1.35653 TIMING: 46127500 CPU: 31037.2, 0.00846607/step Wall: 31037.2, 0.00846607/step, 9.10691 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46127500 1889.4421 10445.1430 6838.2535 73.9744 -67884.1077 -676.1209 0.0000 0.0000 21930.3393 -27383.0762 309.9566 -49313.4155 -27218.2526 310.1286 242.6096 254.1378 310409.1920 2.9186 2.9907 LDB: ============= START OF LOAD BALANCING ============== 31042.5 LDB: ============== END OF LOAD BALANCING =============== 31042.5 LDB: =============== DONE WITH MIGRATION ================ 31042.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31042.9 LDB: Largest compute 2939 load 0.042541 is 14.2% of average load 0.299920 LDB: Average compute 0.010239 is 3.4% of average load 0.299920 LDB: TIME 31042.9 LOAD: AVG 0.29992 MAX 0.327244 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31042.9 LOAD: AVG 0.29992 MAX 0.327244 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31042.9 LOAD: AVG 0.29992 MAX 0.315694 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31042.9 LDB: =============== DONE WITH MIGRATION ================ 31042.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46128000 -665.042 258.592 118.296 258.592 -486.805 4.21282 118.296 4.21282 -44.4729 GPRESSURE: 46128000 -549.779 179.015 47.1589 207.23 -392.235 -99.8485 58.7492 40.8628 -193.523 PRESSAVG: 46128000 42.6625 -64.4197 -18.4156 -64.4197 19.2183 92.4137 -18.4156 92.4137 16.2853 GPRESSAVG: 46128000 45.0872 -64.2126 -17.2645 -65.2743 20.1256 90.9296 -17.5269 90.9074 15.8904 TIMING: 46128000 CPU: 31041.4, 0.0084303/step Wall: 31041.4, 0.0084303/step, 9.06725 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46128000 1926.3104 10259.8701 6822.5702 85.5764 -67896.9000 -702.1626 0.0000 0.0000 21985.0230 -27519.7125 310.7295 -49504.7355 -27337.8929 309.9505 -398.7733 -378.5126 309775.0992 26.0554 27.0344 PRESSURE: 46128500 351.652 -319.478 -184.924 -319.478 262.263 200.237 -184.924 200.237 -411.091 GPRESSURE: 46128500 450.543 -315.562 -258.747 -338.758 183.728 202.642 -129.749 266.178 -357.086 PRESSAVG: 46128500 -32.9676 -39.2806 -66.3061 -39.2806 -9.1829 104.787 -66.3061 104.787 -0.894904 GPRESSAVG: 46128500 -32.9311 -38.2395 -67.7483 -38.5415 -10.4301 103.846 -65.3347 105.345 -0.243066 TIMING: 46128500 CPU: 31045.6, 0.0084133/step Wall: 31045.6, 0.0084133/step, 9.04781 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46128500 1958.2152 10326.4830 6803.7632 78.5386 -67980.6506 -564.7403 0.0000 0.0000 21963.0776 -27415.3133 310.4193 -49378.3909 -27236.7245 310.3985 67.6084 92.3950 309941.7713 -14.3485 -14.5348 PRESSURE: 46129000 -570.05 -225.355 -435.688 -225.355 54.8839 274.34 -435.688 274.34 214.02 GPRESSURE: 46129000 -506.194 -29.6246 -489.664 -116.835 23.7875 221.325 -347.949 246.653 192.067 PRESSAVG: 46129000 13.6347 -49.0441 34.8178 -49.0441 -22.4842 74.4913 34.8178 74.4913 -8.03036 GPRESSAVG: 46129000 14.1386 -48.8119 37.1177 -48.0682 -22.0424 74.1693 34.7337 74.774 -8.08167 TIMING: 46129000 CPU: 31049.8, 0.00838562/step Wall: 31049.8, 0.00838562/step, 9.01687 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46129000 1851.8445 10347.5571 6814.2114 85.0330 -67427.4009 -856.3104 0.0000 0.0000 21880.8290 -27304.2363 309.2568 -49185.0653 -27135.5625 311.4222 -100.3818 -96.7796 310903.5011 -5.6266 -5.3285 PRESSURE: 46129500 256.691 -512.064 -266.343 -512.064 676.975 154.509 -266.343 154.509 -209.753 GPRESSURE: 46129500 348.248 -540.282 -259.328 -472.772 573.116 124.472 -147.968 34.9979 -138.223 PRESSAVG: 46129500 13.8118 -38.0918 -34.4964 -38.0918 65.6365 37.7355 -34.4964 37.7355 7.98448 GPRESSAVG: 46129500 14.2655 -37.1766 -34.5078 -39.2859 65.8429 40.8168 -29.2016 36.7745 6.88465 TIMING: 46129500 CPU: 31054, 0.008365/step Wall: 31054, 0.008365/step, 8.99354 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46129500 1881.4065 10328.4668 6798.4821 72.7840 -67484.2940 -712.5717 0.0000 0.0000 22000.8112 -27114.9152 310.9526 -49115.7264 -26943.3482 310.7381 241.3046 261.0471 310451.6508 29.1443 28.9977 LDB: ============= START OF LOAD BALANCING ============== 31056 LDB: ============== END OF LOAD BALANCING =============== 31056 LDB: =============== DONE WITH MIGRATION ================ 31056 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31056.3 LDB: Largest compute 89 load 0.042937 is 14.4% of average load 0.298951 LDB: Average compute 0.010238 is 3.4% of average load 0.298951 LDB: TIME 31056.3 LOAD: AVG 0.298951 MAX 0.320016 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31056.3 LOAD: AVG 0.298951 MAX 0.320016 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31056.3 LOAD: AVG 0.298951 MAX 0.315296 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31056.3 LDB: =============== DONE WITH MIGRATION ================ 31056.3 Info: useSync: 1 useProxySync: 0 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 369.749 -235.339 -282.883 -235.339 381.274 275.702 -282.883 275.702 -33.1426 GPRESSURE: 46130000 285.323 -130.59 -239.544 -33.2233 303.569 177.879 -255.236 337.341 162.468 PRESSAVG: 46130000 -32.9186 -74.4316 -16.6594 -74.4316 -5.98833 72.5386 -16.6594 72.5386 1.93332 GPRESSAVG: 46130000 -32.9454 -71.8153 -15.254 -72.025 -7.91556 69.5898 -20.517 72.4989 3.06146 TIMING: 46130000 CPU: 31058.3, 0.00849388/step Wall: 31058.3, 0.00849388/step, 9.13092 hours remaining, 3875.109375 MB of memory 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 1837.3244 10422.8228 6828.3516 82.7372 -67862.9821 -463.9319 0.0000 0.0000 22187.3001 -26968.3778 313.5884 -49155.6780 -26801.3010 312.1847 239.2932 250.4536 311039.3824 -12.3245 -12.5998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46130000 PRESSURE: 46130500 -300.609 -73.8682 188.644 -73.8682 182.603 -505.193 188.644 -505.193 -118.965 GPRESSURE: 46130500 -312.725 15.0208 262.779 -295.977 216.962 -358.082 30.6813 -261.145 -99.0624 PRESSAVG: 46130500 -0.681516 4.42953 -10.9481 4.42953 -35.3172 -10.6171 -10.9481 -10.6171 -5.68539 GPRESSAVG: 46130500 1.1387 3.19591 -11.559 3.40631 -36.2746 -12.7267 -9.07534 -10.0552 -5.04395 TIMING: 46130500 CPU: 31062.5, 0.00840314/step Wall: 31062.5, 0.00840314/step, 9.03221 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46130500 1858.2840 10430.2069 6817.7626 76.6672 -67726.3774 -715.1703 0.0000 0.0000 22007.7181 -27250.9090 311.0502 -49258.6270 -27075.2033 311.3386 -78.9904 -64.9419 310395.9821 -13.8947 -13.3933 PRESSURE: 46131000 104.525 -438.912 -16.2245 -438.912 -348.535 445.872 -16.2245 445.872 -135.399 GPRESSURE: 46131000 118.659 -417.439 3.8749 -194.861 -321.312 411.83 26.6281 258.697 -205.154 PRESSAVG: 46131000 0.702469 -63.7784 -67.1446 -63.7784 -5.1809 50.5104 -67.1446 50.5104 -10.2104 GPRESSAVG: 46131000 0.159373 -62.2136 -69.8219 -64.5396 -5.43307 50.6933 -66.3231 50.2481 -9.86024 TIMING: 46131000 CPU: 31066.7, 0.00843685/step Wall: 31066.7, 0.00843685/step, 9.06727 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46131000 1837.9138 10473.0233 6843.7238 95.3398 -67868.6454 -606.1927 0.0000 0.0000 21979.8561 -27244.9813 310.6564 -49224.8374 -27068.3934 309.9927 -126.4696 -135.9359 311382.9340 -4.8963 -5.0446 LDB: ============= START OF LOAD BALANCING ============== 31069.5 LDB: ============== END OF LOAD BALANCING =============== 31069.5 LDB: =============== DONE WITH MIGRATION ================ 31069.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31069.8 LDB: Largest compute 128 load 0.045287 is 15.1% of average load 0.300110 LDB: Average compute 0.010220 is 3.4% of average load 0.300110 LDB: TIME 31069.8 LOAD: AVG 0.30011 MAX 0.325266 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31069.8 LOAD: AVG 0.30011 MAX 0.325266 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31069.8 LOAD: AVG 0.30011 MAX 0.31654 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31069.8 LDB: =============== DONE WITH MIGRATION ================ 31069.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46131500 324.768 -198.911 -464.247 -198.911 -320.017 203.801 -464.247 203.801 -263.268 GPRESSURE: 46131500 199.258 -187.428 -370.981 -231.212 -240.576 190.424 -419.781 145.76 -199.147 PRESSAVG: 46131500 37.9877 2.2073 -45.335 2.2073 -34.5285 -5.19589 -45.335 -5.19589 5.79208 GPRESSAVG: 46131500 39.887 -0.311014 -44.7171 3.19665 -34.5985 -3.14041 -48.4907 -6.97884 4.70974 TIMING: 46131500 CPU: 31070.9, 0.00844003/step Wall: 31070.9, 0.00844003/step, 9.06951 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46131500 1893.8131 10335.3215 6938.1489 96.0538 -67760.4463 -657.0786 0.0000 0.0000 22165.3431 -26988.8444 313.2780 -49154.1875 -26819.4474 311.2082 -86.1725 -80.1550 310654.2668 3.0837 3.3327 PRESSURE: 46132000 421.321 15.3644 -264.57 15.3644 185.479 188.826 -264.57 188.826 -201.46 GPRESSURE: 46132000 411.856 -80.5432 -210.706 -227.053 231.269 271.416 -260.036 -0.661324 -211.88 PRESSAVG: 46132000 42.8598 24.3644 -24.0233 24.3644 3.21842 28.8199 -24.0233 28.8199 3.43203 GPRESSAVG: 46132000 42.4851 23.9578 -24.6821 24.6491 2.55111 29.3919 -21.5553 30.9213 3.44909 TIMING: 46132000 CPU: 31075.1, 0.00838675/step Wall: 31075.1, 0.00838675/step, 9.0111 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46132000 1886.8880 10438.9628 6897.5161 84.5505 -67566.7400 -685.5496 0.0000 0.0000 21965.9550 -26978.4172 310.4600 -48944.3723 -26815.3071 312.6196 135.1133 143.7483 311654.7274 16.5034 16.1618 PRESSURE: 46132500 518.2 163.114 -243.308 163.114 567.124 -79.0369 -243.308 -79.0369 62.3153 GPRESSURE: 46132500 621.262 -37.7345 -303.394 61.1372 527.474 8.51366 -212.205 -123.941 20.1285 PRESSAVG: 46132500 86.1889 -51.596 22.3283 -51.596 -44.1967 -1.81449 22.3283 -1.81449 -11.3427 GPRESSAVG: 46132500 86.0876 -49.7661 22.4559 -51.6579 -44.0256 -2.61719 25.4638 -0.693419 -8.70167 TIMING: 46132500 CPU: 31079.3, 0.00840596/step Wall: 31079.3, 0.00840596/step, 9.03057 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46132500 1906.4284 10383.0642 6830.7468 76.2868 -68079.1213 -392.2319 0.0000 0.0000 21914.3818 -27360.4451 309.7310 -49274.8269 -27187.8215 311.4462 382.5465 389.6214 310006.0951 10.2165 11.1201 LDB: ============= START OF LOAD BALANCING ============== 31083 LDB: ============== END OF LOAD BALANCING =============== 31083 LDB: =============== DONE WITH MIGRATION ================ 31083 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31083.3 LDB: Largest compute 128 load 0.043890 is 14.7% of average load 0.299005 LDB: Average compute 0.010191 is 3.4% of average load 0.299005 LDB: TIME 31083.3 LOAD: AVG 0.299005 MAX 0.320219 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31083.3 LOAD: AVG 0.299005 MAX 0.320219 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31083.3 LOAD: AVG 0.299005 MAX 0.315257 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31083.3 LDB: =============== DONE WITH MIGRATION ================ 31083.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46133000 36.1768 -41.9896 63.7246 -41.9896 -328.394 142.384 63.7246 142.384 -833.916 GPRESSURE: 46133000 23.9418 -74.0494 -25.0043 -117.904 -340.026 191.744 181.013 245.034 -756.506 PRESSAVG: 46133000 -2.99729 1.00257 68.4963 1.00257 -57.2087 19.5232 68.4963 19.5232 31.0867 GPRESSAVG: 46133000 -3.41654 0.483298 69.5272 0.917514 -56.4128 19.3353 67.3133 20.6146 29.6221 TIMING: 46133000 CPU: 31083.5, 0.00843512/step Wall: 31083.5, 0.00843512/step, 9.06072 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46133000 1856.7666 10257.7901 6792.0516 91.8351 -67899.1059 -566.6754 0.0000 0.0000 21872.4180 -27594.9198 309.1379 -49467.3378 -27420.2893 309.9028 -375.3776 -357.5299 312464.3746 -9.7064 -10.0691 PRESSURE: 46133500 179.632 -171.105 31.4022 -171.105 -280.617 71.0592 31.4022 71.0592 -280.111 GPRESSURE: 46133500 125.601 -98.7375 -67.8576 -165.072 -230.635 67.0196 -111.961 175.601 -209.239 PRESSAVG: 46133500 11.7894 -23.7464 54.8481 -23.7464 -28.0093 30.6816 54.8481 30.6816 -19.2863 GPRESSAVG: 46133500 11.3483 -22.8494 54.4289 -22.9065 -26.8145 30.8548 54.4917 29.114 -18.836 TIMING: 46133500 CPU: 31087.8, 0.00847411/step Wall: 31087.8, 0.00847411/step, 9.10143 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46133500 1812.8607 10412.5709 6822.1912 80.0369 -67331.6168 -831.0950 0.0000 0.0000 21789.9873 -27245.0649 307.9729 -49035.0522 -27075.2924 310.0004 -127.0321 -104.7575 310892.9478 -11.8354 -11.4341 PRESSURE: 46134000 431.123 -377.75 254.691 -377.75 485.278 37.947 254.691 37.947 343.907 GPRESSURE: 46134000 559.386 -194.851 238.937 -416.693 402.204 130.087 266.893 -7.43057 316 PRESSAVG: 46134000 32.69 -28.1824 2.33555 -28.1824 -26.4489 41.2583 2.33555 41.2583 -3.06277 GPRESSAVG: 46134000 32.5794 -28.3588 3.09193 -28.7089 -25.6624 41.6862 0.833345 40.0547 -4.59356 TIMING: 46134000 CPU: 31092, 0.00846833/step Wall: 31092, 0.00846833/step, 9.09405 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46134000 1913.4868 10384.5865 6889.8008 73.3249 -67835.7138 -590.8118 0.0000 0.0000 22072.1725 -27093.1540 311.9612 -49165.3266 -26916.6382 310.7714 420.1027 425.8636 310386.7575 1.0594 0.7745 LDB: ============= START OF LOAD BALANCING ============== 31096.5 LDB: ============== END OF LOAD BALANCING =============== 31096.5 LDB: =============== DONE WITH MIGRATION ================ 31096.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31096.8 LDB: Largest compute 128 load 0.044619 is 14.8% of average load 0.302033 LDB: Average compute 0.010296 is 3.4% of average load 0.302033 LDB: TIME 31096.8 LOAD: AVG 0.302033 MAX 0.331272 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31096.8 LOAD: AVG 0.302033 MAX 0.331272 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31096.9 LOAD: AVG 0.302033 MAX 0.318272 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31096.9 LDB: =============== DONE WITH MIGRATION ================ 31096.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46134500 219.09 419.735 89.6258 419.735 -157.114 -319.087 89.6258 -319.087 -395.144 GPRESSURE: 46134500 53.1802 529.413 345.999 321.961 -26.4136 -164.029 146.229 -398.658 -336.53 PRESSAVG: 46134500 24.6961 1.3086 40.5346 1.3086 13.3176 27.761 40.5346 27.761 13.1822 GPRESSAVG: 46134500 21.7589 0.667028 40.5805 1.07868 14.2836 25.3075 39.5719 28.8605 11.6731 TIMING: 46134500 CPU: 31096.2, 0.00851214/step Wall: 31096.2, 0.00851213/step, 9.1399 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46134500 1886.7484 10425.2909 6778.8369 79.5035 -67953.4998 -499.9586 0.0000 0.0000 22009.6239 -27273.4548 311.0772 -49283.0787 -27102.2704 311.8132 -111.0559 -103.2546 309872.8745 17.0653 15.9052 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: 46135000 309.246 -128.716 -103.321 -128.716 50.673 221.414 -103.321 221.414 355.317 GPRESSURE: 46135000 299.414 175.291 -120.976 -209.365 205.584 100.02 -177.457 287.468 286.881 PRESSAVG: 46135000 73.3559 0.067765 -25.4587 0.0677649 -49.6522 11.8939 -25.4587 11.8939 5.51665 GPRESSAVG: 46135000 74.0324 -0.800805 -23.8597 -1.05445 -52.244 13.1435 -26.5985 10.5776 4.95845 TIMING: 46135000 CPU: 31100.5, 0.00851239/step Wall: 31100.5, 0.00851239/step, 9.139 hours remaining, 3875.109375 MB of memory 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 1880.2821 10272.1826 6793.3974 87.9053 -67698.3037 -529.4333 0.0000 0.0000 21899.1716 -27294.7979 309.5161 -49193.9695 -27115.9013 309.9067 238.4120 263.9596 311054.8190 9.7401 8.9156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46135000 PRESSURE: 46135500 -104.588 -302.802 19.7324 -302.802 -1024.21 -125.769 19.7324 -125.769 -159.268 GPRESSURE: 46135500 -304.767 -247.346 36.6897 -187.018 -785.703 -173.364 -52.1542 -239.057 -198.715 PRESSAVG: 46135500 37.832 8.32461 -18.7298 8.32461 -21.4331 16.8798 -18.7298 16.8798 -4.5628 GPRESSAVG: 46135500 37.466 9.2046 -18.8767 8.77149 -20.4569 15.0653 -18.6217 18.3111 -3.85777 TIMING: 46135500 CPU: 31104.7, 0.00842181/step Wall: 31104.7, 0.00842181/step, 9.04058 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46135500 1878.2353 10324.9631 6854.5010 77.2381 -67562.8548 -784.5892 0.0000 0.0000 22131.9118 -27080.5947 312.8055 -49212.5065 -26909.0825 311.2873 -429.3556 -429.7284 310328.8574 3.9454 4.3838 LDB: ============= START OF LOAD BALANCING ============== 31110 LDB: ============== END OF LOAD BALANCING =============== 31110 LDB: =============== DONE WITH MIGRATION ================ 31110 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31110.4 LDB: Largest compute 89 load 0.042903 is 14.3% of average load 0.299094 LDB: Average compute 0.010215 is 3.4% of average load 0.299094 LDB: TIME 31110.4 LOAD: AVG 0.299094 MAX 0.324499 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31110.4 LOAD: AVG 0.299094 MAX 0.324499 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31110.4 LOAD: AVG 0.299094 MAX 0.31524 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31110.4 LDB: =============== DONE WITH MIGRATION ================ 31110.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46136000 -25.8908 -246.465 330.201 -246.465 -443.556 582.409 330.201 582.409 -549.681 GPRESSURE: 46136000 -26.7445 -189.706 177.487 -51.1682 -481.973 525.941 422.325 308.11 -448.795 PRESSAVG: 46136000 -1.07301 -9.2724 -30.9545 -9.2724 -10.4664 -25.4393 -30.9545 -25.4393 -29.9873 GPRESSAVG: 46136000 -1.19608 -9.84248 -32.1198 -8.71482 -10.4237 -22.7824 -30.766 -26.7922 -29.3584 TIMING: 46136000 CPU: 31108.9, 0.00842977/step Wall: 31108.9, 0.00842977/step, 9.04795 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46136000 1902.1354 10404.8845 6791.0123 92.3916 -67753.1004 -662.4580 0.0000 0.0000 22101.4901 -27123.6444 312.3756 -49225.1345 -26947.4370 312.1381 -339.7094 -319.1707 310506.3778 -13.8423 -13.6594 PRESSURE: 46136500 142.95 204.903 285.729 204.903 244.677 32.6204 285.729 32.6204 -142.466 GPRESSURE: 46136500 51.1974 222.779 200.752 29.078 303.434 -10.9509 243.863 -33.2447 -19.5242 PRESSAVG: 46136500 41.8547 -19.7596 31.1164 -19.7596 -12.6923 30.5377 31.1164 30.5377 19.9814 GPRESSAVG: 46136500 42.0219 -21.1874 30.5519 -19.5641 -14.4847 29.3076 31.7309 33.6212 20.7403 TIMING: 46136500 CPU: 31113.1, 0.00839751/step Wall: 31113.1, 0.00839751/step, 9.01216 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46136500 1894.6789 10449.5286 6806.8553 80.3626 -67663.9003 -741.6257 0.0000 0.0000 22063.9903 -27110.1103 311.8456 -49174.1007 -26948.8874 311.5581 81.7203 111.7024 310363.7133 16.3813 16.0925 PRESSURE: 46137000 416.872 29.221 135.277 29.221 297.253 142.435 135.277 142.435 546.685 GPRESSURE: 46137000 491.375 91.477 112.424 -173.903 217.989 227.585 142.344 -42.4253 605.489 PRESSAVG: 46137000 37.8644 90.4889 57.1915 90.4889 -30.56 38.7239 57.1915 38.7239 -15.2171 GPRESSAVG: 46137000 37.8494 91.5575 55.8999 91.2517 -29.111 38.0311 56.19 38.3683 -15.8486 TIMING: 46137000 CPU: 31117.3, 0.00841295/step Wall: 31117.3, 0.00841295/step, 9.02756 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46137000 1837.7690 10430.3636 6854.7600 85.6107 -67895.8737 -399.5854 0.0000 0.0000 22078.3776 -27008.5782 312.0489 -49086.9558 -26832.7181 311.4441 420.2700 438.2842 311574.2000 -2.6376 -2.3700 PRESSURE: 46137500 -8.20656 -70.0057 -167.201 -70.0057 -254.072 -55.3676 -167.201 -55.3676 -991.625 GPRESSURE: 46137500 71.7177 -86.763 -37.1306 70.641 -261.964 111.897 -152.162 -33.6468 -962.807 PRESSAVG: 46137500 38.3036 7.70513 37.9686 7.70513 -91.5605 -35.6854 37.9686 -35.6854 0.242921 GPRESSAVG: 46137500 39.4047 8.11053 40.5736 7.91165 -90.7556 -34.499 38.2742 -34.7925 1.7589 TIMING: 46137500 CPU: 31121.5, 0.00841214/step Wall: 31121.5, 0.00841214/step, 9.02553 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46137500 1864.8693 10504.4923 6812.6748 71.6901 -67440.6368 -759.6363 0.0000 0.0000 21950.3714 -26996.1752 310.2397 -48946.5466 -26818.3492 312.5857 -417.9676 -384.3513 311936.3869 -17.6713 -16.5307 LDB: ============= START OF LOAD BALANCING ============== 31123.5 LDB: ============== END OF LOAD BALANCING =============== 31123.5 LDB: =============== DONE WITH MIGRATION ================ 31123.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31123.8 LDB: Largest compute 278 load 0.042171 is 14.1% of average load 0.298222 LDB: Average compute 0.010190 is 3.4% of average load 0.298222 LDB: TIME 31123.8 LOAD: AVG 0.298222 MAX 0.325386 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31123.9 LOAD: AVG 0.298222 MAX 0.325386 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31123.9 LOAD: AVG 0.298222 MAX 0.31432 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31123.9 LDB: =============== DONE WITH MIGRATION ================ 31123.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46138000 -108.71 118.701 -166.098 118.701 -149.383 265.875 -166.098 265.875 -479.01 GPRESSURE: 46138000 -39.1794 16.7314 -136.607 -6.79491 -159.662 214.411 -184.88 249.079 -498.325 PRESSAVG: 46138000 51.529 55.8507 14.4555 55.8507 -68.8202 -4.88987 14.4555 -4.88987 -3.69927 GPRESSAVG: 46138000 51.5283 52.6247 15.192 53.0235 -67.8603 -5.04301 12.7912 -5.07575 -2.65745 TIMING: 46138000 CPU: 31125.8, 0.00845559/step Wall: 31125.8, 0.00845559/step, 9.07097 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46138000 1905.8589 10439.4950 6868.0323 75.4859 -67548.5301 -863.4567 0.0000 0.0000 22120.4873 -27002.6275 312.6441 -49123.1147 -26823.5121 311.8845 -245.7011 -232.3890 311124.0125 -6.9968 -6.3298 PRESSURE: 46138500 -238.597 -136.045 -51.6865 -136.045 -501.543 470.123 -51.6865 470.123 14.4286 GPRESSURE: 46138500 -270.647 -154.756 11.5706 -148.822 -315.975 269.544 54.5777 565.448 -59.4721 PRESSAVG: 46138500 68.8599 92.485 -27.4255 92.485 -70.2711 -18.4257 -27.4255 -18.4257 29.4029 GPRESSAVG: 46138500 67.1938 95.6695 -28.209 93.8718 -70.7014 -17.4833 -27.7314 -18.2494 29.0391 TIMING: 46138500 CPU: 31130, 0.00844117/step Wall: 31130, 0.00844117/step, 9.05433 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46138500 1866.9040 10415.0063 6848.1298 90.0160 -67661.9517 -691.5588 0.0000 0.0000 21974.9727 -27158.4817 310.5874 -49133.4544 -26982.4174 311.3933 -241.9038 -215.3648 311342.6085 9.3305 8.5105 PRESSURE: 46139000 -654.402 -5.76904 293.192 -5.76904 -251.869 -56.2958 293.192 -56.2958 75.0029 GPRESSURE: 46139000 -320.028 -86.4326 282.634 47.2594 -439.29 -29.7317 232.828 -104.884 -86.2368 PRESSAVG: 46139000 117.014 60.5777 45.8635 60.5777 -132.794 8.07927 45.8635 8.07927 34.5827 GPRESSAVG: 46139000 115.713 60.8438 46.5726 59.5543 -131.729 9.75834 46.8263 9.15751 34.9504 TIMING: 46139000 CPU: 31134.2, 0.00849464/step Wall: 31134.2, 0.00849464/step, 9.1105 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46139000 1846.3707 10395.4551 6883.9973 85.7657 -67679.7963 -760.4969 0.0000 0.0000 21932.8611 -27295.8432 309.9922 -49228.7043 -27121.2309 310.0517 -277.0894 -281.8517 310965.4120 6.2675 6.3115 LDB: ============= START OF LOAD BALANCING ============== 31137.1 LDB: ============== END OF LOAD BALANCING =============== 31137.1 LDB: =============== DONE WITH MIGRATION ================ 31137.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31137.4 LDB: Largest compute 1282 load 0.043952 is 14.7% of average load 0.299909 LDB: Average compute 0.010218 is 3.4% of average load 0.299909 LDB: TIME 31137.4 LOAD: AVG 0.299909 MAX 0.323132 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31137.4 LOAD: AVG 0.299909 MAX 0.323132 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31137.4 LOAD: AVG 0.299909 MAX 0.316168 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31137.4 LDB: =============== DONE WITH MIGRATION ================ 31137.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46139500 420.123 1.9483 107.839 1.9483 160.472 -57.4465 107.839 -57.4465 -269.048 GPRESSURE: 46139500 526.61 75.8966 93.4228 22.4018 127.4 21.4936 68.7592 23.9536 -335.75 PRESSAVG: 46139500 66.9227 -7.23737 40.6495 -7.23737 -56.4214 -20.0897 40.6495 -20.0897 -32.4533 GPRESSAVG: 46139500 67.9907 -6.71505 39.1215 -8.18639 -56.7424 -20.0019 42.665 -19.2872 -32.4305 TIMING: 46139500 CPU: 31138.5, 0.0084982/step Wall: 31138.5, 0.0084982/step, 9.11314 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46139500 1837.2358 10328.6801 6830.7381 97.2728 -67803.9888 -567.0542 0.0000 0.0000 22080.6529 -27196.4633 312.0811 -49277.1162 -27021.2655 310.7599 103.8488 106.0864 310267.1720 -7.3173 -7.0607 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 32.7776 -107.855 183.014 -107.855 93.2189 -219.781 183.014 -219.781 290.815 GPRESSURE: 46140000 -81.7356 -316.677 116.374 -113.123 227.009 -433.821 201.51 -16.0901 367.904 PRESSAVG: 46140000 138.91 -4.34559 54.7053 -4.34559 -73.6103 38.8534 54.7053 38.8534 12.8623 GPRESSAVG: 46140000 140.096 -3.3029 56.017 -4.35937 -71.722 37.0594 55.4375 38.8846 13.5406 TIMING: 46140000 CPU: 31142.8, 0.00858751/step Wall: 31142.8, 0.00858751/step, 9.20772 hours remaining, 3875.109375 MB of memory 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 1856.1773 10455.8846 6794.3140 84.2148 -68016.1789 -518.1167 0.0000 0.0000 21868.5540 -27475.1509 309.0833 -49343.7049 -27304.4142 311.3799 138.9372 171.0592 310607.3980 26.0538 27.3049 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46140000 PRESSURE: 46140500 876.431 11.0308 11.3006 11.0308 -164.221 17.9427 11.3006 17.9427 130.281 GPRESSURE: 46140500 826.039 36.5744 -18.1555 -140.794 -30.8942 259.202 151.74 56.3907 127.355 PRESSAVG: 46140500 -9.19212 -20.1288 39.3716 -20.1288 -60.563 4.58536 39.3716 4.58536 7.47211 GPRESSAVG: 46140500 -9.69204 -17.2218 39.7198 -20.1853 -60.7749 5.15829 37.4273 5.18602 9.4584 TIMING: 46140500 CPU: 31147.1, 0.00856757/step Wall: 31147.1, 0.00856757/step, 9.18515 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46140500 1843.7906 10437.2424 6832.8615 92.7439 -68011.6972 -343.5386 0.0000 0.0000 21822.7730 -27325.8245 308.4363 -49148.5975 -27151.5044 310.2181 280.8302 307.5001 310104.0087 -20.7610 -20.3362 LDB: ============= START OF LOAD BALANCING ============== 31150.8 LDB: ============== END OF LOAD BALANCING =============== 31150.8 LDB: =============== DONE WITH MIGRATION ================ 31150.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31151.1 LDB: Largest compute 2961 load 0.044386 is 14.8% of average load 0.300310 LDB: Average compute 0.010246 is 3.4% of average load 0.300310 LDB: TIME 31151.1 LOAD: AVG 0.30031 MAX 0.331369 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31151.1 LOAD: AVG 0.30031 MAX 0.331369 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31151.1 LOAD: AVG 0.30031 MAX 0.316704 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31151.1 LDB: =============== DONE WITH MIGRATION ================ 31151.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46141000 -56.0153 -316.374 82.386 -316.374 314.229 -445.391 82.386 -445.391 229.734 GPRESSURE: 46141000 -52.5756 -72.4255 117.527 -242.737 415.066 -295.634 90.8837 -344.387 156.724 PRESSAVG: 46141000 -14.8181 13.6052 -42.3294 13.6052 -2.83803 -52.3006 -42.3294 -52.3006 -16.8234 GPRESSAVG: 46141000 -14.807 13.6256 -41.5138 12.748 -3.31962 -52.6358 -41.6266 -51.9324 -16.6782 TIMING: 46141000 CPU: 31151.3, 0.00855301/step Wall: 31151.3, 0.00855301/step, 9.16836 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46141000 1878.0941 10366.1113 6865.3224 82.4869 -67962.1252 -376.4328 0.0000 0.0000 21865.5981 -27280.9452 309.0415 -49146.5433 -27111.5351 310.2710 162.6492 173.0714 311636.0165 -11.4932 -11.6016 PRESSURE: 46141500 84.6412 697.284 -270.037 697.284 208.899 -16.6298 -270.037 -16.6298 145.38 GPRESSURE: 46141500 130.914 655.732 -174.687 554.58 228.211 65.9701 -170.887 32.6889 101.094 PRESSAVG: 46141500 -11.6887 17.501 -28.2499 17.501 -7.02502 26.6798 -28.2499 26.6798 -12.0199 GPRESSAVG: 46141500 -13.2993 15.5615 -28.8873 16.7613 -7.43373 25.2988 -28.4358 25.7398 -11.017 TIMING: 46141500 CPU: 31155.6, 0.00843763/step Wall: 31155.6, 0.00843763/step, 9.0435 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46141500 1909.6400 10159.1243 6872.4621 73.0993 -67873.8835 -511.1277 0.0000 0.0000 22011.0710 -27359.6146 311.0976 -49370.6855 -27183.6359 309.2358 146.3066 153.4061 311378.0277 -10.2445 -10.5833 PRESSURE: 46142000 -194.802 -394.549 -33.8656 -394.549 -72.6489 -165.051 -33.8656 -165.051 630.589 GPRESSURE: 46142000 -133.031 -223.542 18.235 -392.482 13.993 -429.253 -2.77598 -101.421 521.036 PRESSAVG: 46142000 -18.1973 64.9523 -11.9686 64.9523 1.81772 15.1109 -11.9686 15.1109 -2.05292 GPRESSAVG: 46142000 -18.8664 66.1472 -12.5808 64.6964 2.87963 13.954 -12.6071 13.8089 -4.12824 TIMING: 46142000 CPU: 31159.8, 0.00844958/step Wall: 31159.8, 0.00844958/step, 9.05513 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46142000 1887.9418 10342.7145 6860.2753 82.6286 -67717.5232 -473.3036 0.0000 0.0000 21825.2106 -27192.0561 308.4707 -49017.2667 -27027.2922 309.5902 121.0462 133.9992 310915.5723 -6.1442 -6.7050 LDB: ============= START OF LOAD BALANCING ============== 31164.3 LDB: ============== END OF LOAD BALANCING =============== 31164.3 LDB: =============== DONE WITH MIGRATION ================ 31164.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31164.7 LDB: Largest compute 89 load 0.043827 is 14.7% of average load 0.298661 LDB: Average compute 0.010226 is 3.4% of average load 0.298661 LDB: TIME 31164.7 LOAD: AVG 0.298661 MAX 0.323566 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31164.7 LOAD: AVG 0.298661 MAX 0.323566 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31164.7 LOAD: AVG 0.298661 MAX 0.314821 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31164.7 LDB: =============== DONE WITH MIGRATION ================ 31164.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46142500 -91.0863 -300.58 -227.981 -300.58 599.401 70.2433 -227.981 70.2433 174.326 GPRESSURE: 46142500 113.429 -548.112 -419.142 -214.54 401.837 43.2236 -119.507 190.766 132.735 PRESSAVG: 46142500 -7.52904 62.5098 -17.9304 62.5098 -10.267 6.17642 -17.9304 6.17642 14.6923 GPRESSAVG: 46142500 -7.82754 61.731 -18.8821 60.9878 -11.2768 7.13232 -17.8137 5.90342 15.4939 TIMING: 46142500 CPU: 31164, 0.0085248/step Wall: 31164, 0.0085248/step, 9.13456 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46142500 1882.9878 10286.2654 6876.9646 86.9345 -67621.1986 -623.5347 0.0000 0.0000 21918.3516 -27193.2294 309.7871 -49111.5810 -27022.2667 310.6681 227.5469 216.0004 310665.1599 -1.0346 -1.2035 PRESSURE: 46143000 453.766 -76.0089 -78.1067 -76.0089 959.995 133.322 -78.1067 133.322 105.738 GPRESSURE: 46143000 441.369 -8.69092 -49.9961 113.785 872.589 150.507 140.476 182.414 256.546 PRESSAVG: 46143000 -12.4819 29.4665 10.9087 29.4665 -32.0768 29.6561 10.9087 29.6561 6.21652 GPRESSAVG: 46143000 -14.5221 30.3885 10.1152 29.834 -30.7268 31.1133 11.2244 30.806 4.70706 TIMING: 46143000 CPU: 31168.2, 0.00840712/step Wall: 31168.2, 0.00840712/step, 9.00729 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46143000 1859.6524 10412.1787 6887.8745 74.9832 -67926.6286 -512.6789 0.0000 0.0000 21852.2859 -27352.3329 308.8534 -49204.6189 -27178.1162 310.1697 506.4998 523.5015 309197.1859 -12.7807 -13.5139 PRESSURE: 46143500 -141.237 212.16 196.334 212.16 843.557 -202.397 196.334 -202.397 371.692 GPRESSURE: 46143500 -29.5196 56.5785 191.465 162.44 705.783 -266.08 202.81 -63.6596 484.275 PRESSAVG: 46143500 -32.5234 29.7559 29.3249 29.7559 51.9561 1.61567 29.3249 1.61567 7.84574 GPRESSAVG: 46143500 -33.3378 29.6634 28.7902 28.9036 50.8854 1.94671 32.3597 0.397892 8.26248 TIMING: 46143500 CPU: 31172.4, 0.00840386/step Wall: 31172.4, 0.00840386/step, 9.00264 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46143500 1847.5426 10327.9450 6856.6541 85.3988 -67861.8623 -391.8188 0.0000 0.0000 21900.7151 -27235.4255 309.5379 -49136.1405 -27065.1413 311.1557 358.0041 386.8461 310910.3032 9.0928 8.6034 LDB: ============= START OF LOAD BALANCING ============== 31177.8 LDB: ============== END OF LOAD BALANCING =============== 31177.8 LDB: =============== DONE WITH MIGRATION ================ 31177.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31178.1 LDB: Largest compute 145 load 0.044254 is 14.7% of average load 0.300873 LDB: Average compute 0.010258 is 3.4% of average load 0.300873 LDB: TIME 31178.1 LOAD: AVG 0.300873 MAX 0.326909 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31178.2 LOAD: AVG 0.300873 MAX 0.326909 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31178.2 LOAD: AVG 0.300873 MAX 0.31665 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31178.2 LDB: =============== DONE WITH MIGRATION ================ 31178.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46144000 155.441 -84.9666 91.6995 -84.9666 -395 -272.308 91.6995 -272.308 441.123 GPRESSURE: 46144000 284.332 -308.213 92.3578 61.3911 -370.888 -349.168 237.259 -209.242 285.218 PRESSAVG: 46144000 83.2596 -15.0431 23.7198 -15.0431 -66.9238 -10.9797 23.7198 -10.9797 11.9648 GPRESSAVG: 46144000 84.9578 -15.3579 23.9085 -17.4395 -67.1941 -11.2483 24.2881 -10.9577 10.4359 TIMING: 46144000 CPU: 31176.7, 0.00850777/step Wall: 31176.7, 0.00850777/step, 9.11276 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46144000 1829.6263 10288.5300 6888.1610 87.7456 -67743.6757 -674.5498 0.0000 0.0000 21858.6381 -27465.5245 308.9432 -49324.1626 -27303.5646 310.1797 67.1880 66.2207 310067.8472 9.4335 9.3999 PRESSURE: 46144500 -423.512 -15.6988 68.5992 -15.6988 -130.558 8.70896 68.5992 8.70896 215.866 GPRESSURE: 46144500 -148.734 -124.651 260.037 47.6978 -156.179 65.5569 246.02 157.945 77.8438 PRESSAVG: 46144500 2.55562 -18.223 -0.700458 -18.223 -9.92277 1.18891 -0.700458 1.18891 14.7786 GPRESSAVG: 46144500 2.24179 -18.8733 -1.11723 -16.4811 -12.0901 1.03842 0.112919 0.997503 16.214 TIMING: 46144500 CPU: 31180.9, 0.0084638/step Wall: 31180.9, 0.0084638/step, 9.0645 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46144500 1947.6341 10365.3079 6847.7486 88.9809 -67746.0548 -772.5974 0.0000 0.0000 21813.2781 -27455.7027 308.3021 -49268.9807 -27280.7856 309.1849 -112.7348 -75.6898 309473.3428 2.4705 2.1219 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 -332.628 -238.518 76.4897 -238.518 347.768 -391.467 76.4897 -391.467 235.701 GPRESSURE: 46145000 -270.798 -275.098 263.714 -335.866 393.252 -250.129 171.112 -218.958 158 PRESSAVG: 46145000 -18.6252 15.9422 21.9017 15.9422 8.56313 36.8461 21.9017 36.8461 -1.73408 GPRESSAVG: 46145000 -17.2428 14.8986 22.6297 14.8664 7.65202 35.7261 19.3961 36.3292 -1.20104 TIMING: 46145000 CPU: 31185.1, 0.0083968/step Wall: 31185.1, 0.0083968/step, 8.99157 hours remaining, 3875.109375 MB of memory 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 1885.6392 10469.2453 6861.2722 99.5259 -67800.2023 -655.9080 0.0000 0.0000 21945.8382 -27194.5896 310.1756 -49140.4278 -27033.5745 310.7348 83.6139 93.4845 310496.0858 -3.9320 -3.5973 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46145000 PRESSURE: 46145500 -503.135 29.9283 66.6048 29.9283 -344.396 -414.894 66.6048 -414.894 -514.123 GPRESSURE: 46145500 -566.143 -12.4451 98.6868 -199.3 -263.787 -299.681 267.773 -408.099 -404.171 PRESSAVG: 46145500 -5.83485 27.0829 -0.385949 27.0829 -32.5982 42.1968 -0.385949 42.1968 0.962597 GPRESSAVG: 46145500 -4.50016 27.7937 1.12577 23.4397 -34.4262 41.8574 -1.3458 42.389 1.64742 TIMING: 46145500 CPU: 31189.3, 0.00835654/step Wall: 31189.3, 0.00835654/step, 8.9473 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46145500 1899.0004 10359.8233 6819.5403 88.7509 -67760.2682 -698.5135 0.0000 0.0000 21980.3979 -27311.2689 310.6641 -49291.6668 -27134.3180 311.1039 -453.8847 -411.3669 310065.5028 -12.4901 -12.4263 LDB: ============= START OF LOAD BALANCING ============== 31191.3 LDB: ============== END OF LOAD BALANCING =============== 31191.3 LDB: =============== DONE WITH MIGRATION ================ 31191.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31191.6 LDB: Largest compute 2882 load 0.040325 is 13.4% of average load 0.301374 LDB: Average compute 0.010279 is 3.4% of average load 0.301374 LDB: TIME 31191.6 LOAD: AVG 0.301374 MAX 0.32207 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31191.6 LOAD: AVG 0.301374 MAX 0.32207 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31191.6 LOAD: AVG 0.301374 MAX 0.31756 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31191.6 LDB: =============== DONE WITH MIGRATION ================ 31191.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46146000 -49.5916 208.09 -179.233 208.09 -600.699 176.606 -179.233 176.606 -563.884 GPRESSURE: 46146000 -51.2713 115.271 -134.207 194.282 -598.73 141.893 -97.0427 179.473 -512.607 PRESSAVG: 46146000 9.56189 110.618 -39.2249 110.618 -61.7504 13.5827 -39.2249 13.5827 -13.4685 GPRESSAVG: 46146000 9.80103 109.235 -37.8112 111.047 -62.6878 12.0264 -37.0985 16.0444 -11.9704 TIMING: 46146000 CPU: 31193.5, 0.00842816/step Wall: 31193.5, 0.00842816/step, 9.02282 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46146000 1887.2944 10286.3902 6845.8325 95.2113 -67710.1545 -695.4230 0.0000 0.0000 21934.4366 -27356.4125 310.0145 -49290.8492 -27177.6149 309.9037 -404.7250 -387.5361 309930.4508 -21.8857 -21.6190 PRESSURE: 46146500 -213.431 -181.975 -255.689 -181.975 -552.564 346.641 -255.689 346.641 275.839 GPRESSURE: 46146500 -179.843 -321.519 -181.251 -206.281 -506.115 367.669 -457.383 125.152 224.275 PRESSAVG: 46146500 45.9405 29.7969 40.8991 29.7969 -53.2791 13.0033 40.8991 13.0033 -21.9507 GPRESSAVG: 46146500 44.0755 30.4252 42.6466 28.0375 -52.9882 13.4689 41.1282 11.5314 -21.4885 TIMING: 46146500 CPU: 31197.7, 0.00841774/step Wall: 31197.7, 0.00841774/step, 9.01049 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46146500 1883.4046 10419.5167 6904.2186 91.3578 -67779.5501 -881.9024 0.0000 0.0000 21992.0837 -27370.8712 310.8292 -49362.9549 -27205.2908 309.8292 -163.3853 -153.8944 309949.0480 -9.7631 -10.1337 PRESSURE: 46147000 566.322 137.938 -15.6386 137.938 476.374 -178.26 -15.6386 -178.26 -177.214 GPRESSURE: 46147000 573.532 272.158 104.036 -15.4032 431.078 -205.762 160.932 -93.0516 -147.933 PRESSAVG: 46147000 -21.1029 30.9004 29.7493 30.9004 19.304 20.1939 29.7493 20.1939 22.2977 GPRESSAVG: 46147000 -20.7364 29.6428 29.9695 30.7231 19.9045 19.1408 29.7746 21.3006 20.0311 TIMING: 46147000 CPU: 31202, 0.00844923/step Wall: 31202, 0.00844923/step, 9.04302 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46147000 1801.8010 10325.1204 6826.7568 83.1702 -67997.4498 -504.3015 0.0000 0.0000 21822.9319 -27641.9711 308.4385 -49464.9030 -27478.5159 309.0217 288.4943 285.5588 310636.9519 6.8329 6.3998 LDB: ============= START OF LOAD BALANCING ============== 31204.8 LDB: ============== END OF LOAD BALANCING =============== 31204.8 LDB: =============== DONE WITH MIGRATION ================ 31204.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31205.1 LDB: Largest compute 89 load 0.042824 is 14.3% of average load 0.299202 LDB: Average compute 0.010243 is 3.4% of average load 0.299202 LDB: TIME 31205.1 LOAD: AVG 0.299202 MAX 0.319575 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31205.1 LOAD: AVG 0.299202 MAX 0.319575 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31205.1 LOAD: AVG 0.299202 MAX 0.315609 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31205.1 LDB: =============== DONE WITH MIGRATION ================ 31205.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46147500 -599.281 162.945 -103.992 162.945 -73.5863 -86.812 -103.992 -86.812 131.087 GPRESSURE: 46147500 -439.828 187.427 23.162 90.5039 -88.9789 -107.654 -203.164 7.33796 56.2098 PRESSAVG: 46147500 1.70645 108.545 17.7597 108.545 -5.12801 46.5366 17.7597 46.5366 -29.1485 GPRESSAVG: 46147500 2.66502 107.42 16.289 109.609 -9.03766 47.4131 19.3906 47.1987 -28.2889 TIMING: 46147500 CPU: 31206.2, 0.00844808/step Wall: 31206.2, 0.00844808/step, 9.04061 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46147500 1849.2402 10327.8889 6904.7582 80.9627 -67827.9264 -745.9904 0.0000 0.0000 21737.4552 -27673.6116 307.2304 -49411.0668 -27497.0317 308.5685 -180.5934 -157.5323 310387.7757 -10.8567 -11.5539 PRESSURE: 46148000 -362.732 -80.5851 13.3645 -80.5851 926.625 -270.515 13.3645 -270.515 27.2192 GPRESSURE: 46148000 -393.67 -82.9208 -26.8433 -161.011 846.456 -176.659 -24.5308 -325.433 108.957 PRESSAVG: 46148000 11.0306 10.7008 -6.38628 10.7008 18.5662 30.4177 -6.38628 30.4177 -5.68007 GPRESSAVG: 46148000 11.0602 12.5694 -5.06647 10.4657 17.6071 29.4293 -4.93758 29.7482 -5.52246 TIMING: 46148000 CPU: 31210.4, 0.00840392/step Wall: 31210.4, 0.00840392/step, 8.99219 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46148000 1850.8348 10403.0921 6892.1950 78.9359 -68000.7171 -474.3119 0.0000 0.0000 21935.8728 -27314.0983 310.0348 -49249.9711 -27136.3538 310.2997 197.0374 187.2479 310942.4544 7.9722 7.7149 PRESSURE: 46148500 -492.739 -327.286 350.981 -327.286 -356.172 328.574 350.981 328.574 313.11 GPRESSURE: 46148500 -472.614 -234.548 466.59 -236.103 -293.394 156.766 202.975 153.468 277.001 PRESSAVG: 46148500 -51.6308 -3.89455 -54.9437 -3.89455 70.1156 -39.7016 -54.9437 -39.7016 10.4996 GPRESSAVG: 46148500 -52.223 -4.52523 -55.2653 -3.21347 70.5078 -39.9101 -54.4878 -39.4939 8.97405 TIMING: 46148500 CPU: 31214.6, 0.0083909/step Wall: 31214.6, 0.0083909/step, 8.9771 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46148500 1817.0419 10345.6129 6918.3834 79.9758 -67889.5364 -663.1906 0.0000 0.0000 21927.0195 -27464.6935 309.9097 -49391.7131 -27294.3045 309.6481 -178.6005 -163.0022 310243.3179 9.6615 9.0863 LDB: ============= START OF LOAD BALANCING ============== 31218.2 LDB: ============== END OF LOAD BALANCING =============== 31218.2 LDB: =============== DONE WITH MIGRATION ================ 31218.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31218.6 LDB: Largest compute 140 load 0.041622 is 13.9% of average load 0.298619 LDB: Average compute 0.010191 is 3.4% of average load 0.298619 LDB: TIME 31218.6 LOAD: AVG 0.298619 MAX 0.322464 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31218.6 LOAD: AVG 0.298619 MAX 0.322464 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31218.6 LOAD: AVG 0.298619 MAX 0.315015 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31218.6 LDB: =============== DONE WITH MIGRATION ================ 31218.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46149000 61.6026 -279.679 40.8783 -279.679 393.098 15.5133 40.8783 15.5133 337.262 GPRESSURE: 46149000 35.9011 -41.1466 30.0153 -170.271 448.55 -50.4958 171.593 7.66349 390.779 PRESSAVG: 46149000 -32.9035 -43.2786 -27.2055 -43.2786 51.9918 -35.2835 -27.2055 -35.2835 -2.28224 GPRESSAVG: 46149000 -30.628 -44.7259 -27.3227 -43.066 50.2191 -33.4734 -26.7904 -35.1128 -1.64117 TIMING: 46149000 CPU: 31218.8, 0.00845183/step Wall: 31218.8, 0.00845183/step, 9.04111 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46149000 1866.8482 10485.1495 6848.9731 75.8991 -67780.0016 -609.3752 0.0000 0.0000 22009.8733 -27102.6336 311.0807 -49112.5069 -26937.2428 310.2448 263.9878 291.7434 310928.6880 5.6020 5.9833 PRESSURE: 46149500 -86.329 245.058 328.258 245.058 63.9053 -361.697 328.258 -361.697 209.224 GPRESSURE: 46149500 -19.4309 40.98 296.075 196.117 38.8839 -450.479 456.857 -360.637 220.1 PRESSAVG: 46149500 -59.3625 16.083 10.6896 16.083 51.152 -98.9578 10.6896 -98.9578 -8.46531 GPRESSAVG: 46149500 -60.1037 14.8974 10.1189 14.804 51.9873 -98.3437 11.0555 -98.4705 -7.36434 TIMING: 46149500 CPU: 31223, 0.00839746/step Wall: 31223, 0.00839746/step, 8.98178 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46149500 1862.7120 10443.1826 6880.6835 79.7743 -67430.9065 -755.2676 0.0000 0.0000 21902.6126 -27017.2091 309.5647 -48919.8217 -26841.8050 310.8013 62.2666 79.8509 311710.2587 -5.5586 -5.1603 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 -378.779 279.909 -43.7743 279.909 -209.041 -597.887 -43.7743 -597.887 -306.888 GPRESSURE: 46150000 -231.483 159.039 -56.673 225.449 -251.494 -409.948 -138.511 -493.476 -406.505 PRESSAVG: 46150000 -33.879 81.9499 -17.5867 81.9499 62.0813 -65.0933 -17.5867 -65.0933 -3.24502 GPRESSAVG: 46150000 -34.9633 81.7567 -17.8213 82.8536 61.444 -65.851 -16.4402 -63.7146 -4.30264 TIMING: 46150000 CPU: 31227.2, 0.00842905/step Wall: 31227.2, 0.00842906/step, 9.01441 hours remaining, 3875.109375 MB of memory 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 1862.6096 10310.1099 6875.7594 87.2269 -67658.1005 -792.0173 0.0000 0.0000 21954.4915 -27359.9204 310.2979 -49314.4119 -27188.7145 311.1670 -298.2363 -296.4938 311211.6913 8.3191 7.3927 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46150000 LDB: ============= START OF LOAD BALANCING ============== 31231.7 LDB: ============== END OF LOAD BALANCING =============== 31231.7 LDB: =============== DONE WITH MIGRATION ================ 31231.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31232 LDB: Largest compute 2961 load 0.042405 is 14.1% of average load 0.300732 LDB: Average compute 0.010247 is 3.4% of average load 0.300732 LDB: TIME 31232 LOAD: AVG 0.300732 MAX 0.321462 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31232 LOAD: AVG 0.300732 MAX 0.321462 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31232 LOAD: AVG 0.300732 MAX 0.316931 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31232.1 LDB: =============== DONE WITH MIGRATION ================ 31232.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46150500 -358.997 -174.232 112.636 -174.232 -115.655 -67.5164 112.636 -67.5164 64.0121 GPRESSURE: 46150500 -180.92 -66.4409 102.079 -269.264 -268.78 -42.0901 136.215 -54.6364 116.918 PRESSAVG: 46150500 -86.9525 -34.2332 19.8756 -34.2332 6.38141 -17.4238 19.8756 -17.4238 -12.0724 GPRESSAVG: 46150500 -86.8421 -33.2526 19.8744 -31.5288 6.3271 -18.1237 22.194 -20.3813 -11.3686 TIMING: 46150500 CPU: 31231.4, 0.0084111/step Wall: 31231.4, 0.0084111/step, 8.99404 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46150500 1870.5977 10392.0322 6894.8401 79.9661 -67924.7632 -602.5399 0.0000 0.0000 21921.2796 -27368.5873 309.8285 -49289.8669 -27200.7196 309.6579 -136.8800 -110.9271 310752.4921 -30.8812 -30.6279 PRESSURE: 46151000 97.9497 -233.049 44.6311 -233.049 5.17612 486.654 44.6311 486.654 1075.23 GPRESSURE: 46151000 125.896 -209.155 -10.7932 -297.238 30.5067 334.403 -123.651 449.156 1034.15 PRESSAVG: 46151000 10.4697 -88.7993 -45.338 -88.7993 -1.34756 -37.0521 -45.338 -37.0521 17.4892 GPRESSAVG: 46151000 10.0172 -88.9483 -46.0489 -87.994 -2.532 -35.5423 -46.902 -37.1483 18.1322 TIMING: 46151000 CPU: 31235.6, 0.00838131/step Wall: 31235.6, 0.00838131/step, 8.96102 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46151000 1805.1532 10386.6121 6884.2221 86.1005 -67843.0339 -644.1529 0.0000 0.0000 22003.7002 -27321.3986 310.9934 -49325.0988 -27145.1371 310.9596 392.7854 396.8517 310366.2300 8.8704 8.5392 PRESSURE: 46151500 273.987 -25.5193 -57.9976 -25.5193 139.234 384.034 -57.9976 384.034 10.4922 GPRESSURE: 46151500 300.863 -81.9885 -192.379 36.7981 87.4082 151.091 -127.117 300.645 95.6606 PRESSAVG: 46151500 29.447 -13.6809 -37.8871 -13.6809 -40.051 79.6724 -37.8871 79.6724 -17.3787 GPRESSAVG: 46151500 28.6174 -13.4416 -37.977 -14.1925 -39.0577 78.7881 -37.2563 79.7047 -16.9428 TIMING: 46151500 CPU: 31239.8, 0.0084069/step Wall: 31239.8, 0.0084069/step, 8.98721 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46151500 1828.0512 10408.3749 6858.0645 83.0272 -67841.3345 -481.3555 0.0000 0.0000 21834.9944 -27310.1778 308.6090 -49145.1722 -27144.0491 310.1707 141.2378 161.3105 311547.0254 -9.3276 -9.1277 LDB: ============= START OF LOAD BALANCING ============== 31245.1 LDB: ============== END OF LOAD BALANCING =============== 31245.1 LDB: =============== DONE WITH MIGRATION ================ 31245.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31245.5 LDB: Largest compute 145 load 0.041500 is 13.8% of average load 0.300384 LDB: Average compute 0.010244 is 3.4% of average load 0.300384 LDB: TIME 31245.5 LOAD: AVG 0.300384 MAX 0.321597 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31245.5 LOAD: AVG 0.300384 MAX 0.321597 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31245.5 LOAD: AVG 0.300384 MAX 0.316722 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31245.5 LDB: =============== DONE WITH MIGRATION ================ 31245.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46152000 206.127 148.656 394.656 148.656 25.6954 56.3314 394.656 56.3314 231.309 GPRESSURE: 46152000 299.994 122.387 426.554 178.22 100.158 61.7726 230.556 245.294 219.873 PRESSAVG: 46152000 18.1108 -12.982 -22.7686 -12.982 -41.0016 37.4743 -22.7686 37.4743 -11.0099 GPRESSAVG: 46152000 18.1215 -13.4542 -23.6915 -10.2788 -40.0806 38.7497 -22.9465 34.2134 -11.5425 TIMING: 46152000 CPU: 31244, 0.00842565/step Wall: 31244, 0.00842565/step, 9.00608 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46152000 1867.4962 10274.5349 6863.5957 72.8801 -67763.5954 -608.4101 0.0000 0.0000 21976.9884 -27316.5103 310.6159 -49293.4987 -27147.8775 310.0299 154.3772 206.6750 310178.0559 -11.3002 -11.1672 PRESSURE: 46152500 -77.1236 -187.782 -267.536 -187.782 413.488 374.97 -267.536 374.97 -44.8299 GPRESSURE: 46152500 81.8304 -222.637 -142.729 -231.966 217.109 369.249 -208.726 261.768 141.721 PRESSAVG: 46152500 -10.8186 -39.4447 28.9067 -39.4447 0.909343 -30.0893 28.9067 -30.0893 7.53183 GPRESSAVG: 46152500 -11.4058 -39.5663 29.7058 -38.7432 1.10143 -29.3173 27.1023 -30.0359 7.64207 TIMING: 46152500 CPU: 31248.2, 0.0084284/step Wall: 31248.2, 0.0084284/step, 9.00785 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46152500 1854.0835 10256.9107 6942.3650 77.9364 -67999.7948 -429.4637 0.0000 0.0000 22128.1579 -27169.8050 312.7525 -49297.9629 -26997.5408 310.5886 97.1781 146.8869 311023.0893 -0.7925 -0.8874 PRESSURE: 46153000 350.735 -182.135 -196.592 -182.135 -232.741 310.068 -196.592 310.068 44.2977 GPRESSURE: 46153000 322.576 -165.901 -257.381 -172.457 -122.144 344.822 -39.9988 447.973 -37.3226 PRESSAVG: 46153000 11.5726 -20.1245 18.0777 -20.1245 -10.1081 -15.3337 18.0777 -15.3337 -4.93297 GPRESSAVG: 46153000 10.8442 -21.2959 19.9215 -19.5973 -9.21348 -17.5793 17.4064 -15.5244 -5.18636 TIMING: 46153000 CPU: 31252.4, 0.00839926/step Wall: 31252.4, 0.00839926/step, 8.97555 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46153000 1829.7914 10374.2826 6892.2093 85.4925 -67621.7969 -705.3592 0.0000 0.0000 22005.4215 -27139.9588 311.0178 -49145.3803 -26965.6999 311.6932 54.0971 54.3698 310635.4649 -1.1562 -1.1852 PRESSURE: 46153500 17.7453 233.491 -115.815 233.491 -372.277 -138.072 -115.815 -138.072 -248.838 GPRESSURE: 46153500 -102.638 205.611 -111.587 281.858 -286.243 -150.757 -137.638 -50.6589 -182.586 PRESSAVG: 46153500 -61.1091 49.9912 -0.249252 49.9912 53.7061 43.1359 -0.249252 43.1359 14.7178 GPRESSAVG: 46153500 -61.6386 50.6649 -1.17446 48.972 52.5288 43.1573 0.0130251 40.9874 14.2478 TIMING: 46153500 CPU: 31256.7, 0.00842751/step Wall: 31256.7, 0.00842751/step, 9.00456 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46153500 1880.0369 10391.1095 6878.8632 95.6121 -67333.0494 -811.3344 0.0000 0.0000 21911.1616 -26987.6004 309.6855 -48898.7621 -26807.9660 310.9568 -201.1235 -190.4891 311123.9489 2.4383 1.7127 LDB: ============= START OF LOAD BALANCING ============== 31258.6 LDB: ============== END OF LOAD BALANCING =============== 31258.6 LDB: =============== DONE WITH MIGRATION ================ 31258.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31259 LDB: Largest compute 1414 load 0.041777 is 13.9% of average load 0.300051 LDB: Average compute 0.010221 is 3.4% of average load 0.300051 LDB: TIME 31259 LOAD: AVG 0.300051 MAX 0.322163 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31259 LOAD: AVG 0.300051 MAX 0.322163 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31259 LOAD: AVG 0.300051 MAX 0.316019 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31259 LDB: =============== DONE WITH MIGRATION ================ 31259 Info: useSync: 1 useProxySync: 0 PRESSURE: 46154000 196.203 -17.1743 219.462 -17.1743 -279.735 84.2681 219.462 84.2681 -179.405 GPRESSURE: 46154000 201.141 -9.34749 371.773 120.619 -120.023 68.2541 81.2527 67.903 -310.386 PRESSAVG: 46154000 22.7326 -8.36388 16.4325 -8.36388 9.33021 2.17316 16.4325 2.17316 12.6947 GPRESSAVG: 46154000 22.9035 -7.51119 14.2634 -9.27901 9.81507 3.66715 17.1958 -1.18544 12.8298 TIMING: 46154000 CPU: 31260.9, 0.00844256/step Wall: 31260.9, 0.00844256/step, 9.01947 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46154000 1858.4517 10525.4572 6877.1016 77.2144 -67672.5162 -651.8571 0.0000 0.0000 22128.4405 -26857.7079 312.7565 -48986.1485 -26678.7508 312.6673 -87.6454 -76.4225 311367.1866 14.9192 15.1828 PRESSURE: 46154500 -149.666 -117.712 27.5026 -117.712 170.523 -394.581 27.5026 -394.581 56.9124 GPRESSURE: 46154500 -137.303 103.968 -99.2636 -202.221 237.047 -601.515 -396.915 -82.6097 40.1963 PRESSAVG: 46154500 -105.175 -28.1335 58.2913 -28.1335 29.1295 -10.4686 58.2913 -10.4686 -9.11588 GPRESSAVG: 46154500 -104.615 -26.974 60.2002 -28.0711 27.7385 -11.0123 58.8965 -12.6087 -10.9865 TIMING: 46154500 CPU: 31265.1, 0.00840868/step Wall: 31265.1, 0.00840868/step, 8.9821 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46154500 1894.8818 10322.5068 6898.9222 83.3844 -67646.6701 -761.9217 0.0000 0.0000 21963.7533 -27245.1433 310.4288 -49208.8966 -27066.8935 312.3738 25.9229 46.6466 310914.7756 -28.3873 -29.2877 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 -427.765 116.749 -213.22 116.749 -522.973 -102.104 -213.22 -102.104 209.618 GPRESSURE: 46155000 -326.603 52.4129 -254.305 66.3306 -499.361 -151.385 -76.3682 -233.677 62.526 PRESSAVG: 46155000 -16.4597 -13.5538 -59.2966 -13.5538 -57.4724 21.4677 -59.2966 21.4677 -22.3292 GPRESSAVG: 46155000 -17.3625 -11.4561 -60.2028 -13.3135 -58.686 22.533 -57.988 20.1591 -22.6475 TIMING: 46155000 CPU: 31269.3, 0.00840497/step Wall: 31269.3, 0.00840497/step, 8.97698 hours remaining, 3875.109375 MB of memory 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 1881.3381 10330.2679 6847.0476 72.5429 -67824.2424 -649.0102 0.0000 0.0000 21931.1332 -27410.9227 309.9678 -49342.0560 -27243.2788 310.6540 -247.0399 -254.4791 310498.8541 -32.0871 -32.8987 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46155000 LDB: ============= START OF LOAD BALANCING ============== 31272.1 LDB: ============== END OF LOAD BALANCING =============== 31272.1 LDB: =============== DONE WITH MIGRATION ================ 31272.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31272.4 LDB: Largest compute 2882 load 0.042287 is 14.1% of average load 0.299383 LDB: Average compute 0.010205 is 3.4% of average load 0.299383 LDB: TIME 31272.4 LOAD: AVG 0.299383 MAX 0.324705 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31272.4 LOAD: AVG 0.299383 MAX 0.324705 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31272.4 LOAD: AVG 0.299383 MAX 0.315816 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31272.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 31272.4 PRESSURE: 46155500 -95.5306 -159.972 179.276 -159.972 559.054 79.0008 179.276 79.0008 -124.809 GPRESSURE: 46155500 47.072 -207.782 238.75 -192.419 460.233 -192.209 288.879 145.27 -54.5334 PRESSAVG: 46155500 36.1673 -61.7917 15.9033 -61.7917 51.3356 10.5054 15.9033 10.5054 8.39327 GPRESSAVG: 46155500 35.0814 -62.4329 15.3379 -60.187 50.3567 10.2585 16.4272 9.77326 10.6645 TIMING: 46155500 CPU: 31273.5, 0.00840027/step Wall: 31273.5, 0.00840027/step, 8.97078 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46155500 1873.7555 10243.9069 6834.6450 76.2891 -67861.4260 -521.2646 0.0000 0.0000 21794.5501 -27559.5440 308.0374 -49354.0941 -27394.1338 308.6610 112.9048 150.9239 310443.1093 31.9654 32.0342 PRESSURE: 46156000 212.224 -203.363 -235.934 -203.363 -268.786 -96.965 -235.934 -96.965 162.951 GPRESSURE: 46156000 220.317 -77.8528 -239.758 -178.649 -329.223 -162.776 -189.726 -90.4777 230.224 PRESSAVG: 46156000 -11.1818 -41.6392 38.2804 -41.6392 45.8892 0.305556 38.2804 0.305556 26.6311 GPRESSAVG: 46156000 -11.1899 -41.5738 39.1161 -42.0758 46.2778 -0.287744 39.6037 0.994998 26.9342 TIMING: 46156000 CPU: 31277.7, 0.00840449/step Wall: 31277.7, 0.00840449/step, 8.97412 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46156000 1863.4534 10263.0811 6863.1628 68.7399 -67779.5903 -629.1913 0.0000 0.0000 21784.7719 -27565.5725 307.8992 -49350.3444 -27395.8619 309.5377 35.4627 40.4393 310483.6221 20.4462 20.6741 PRESSURE: 46156500 -15.5649 -462.84 -302.912 -462.84 -182.25 136.984 -302.912 136.984 38.373 GPRESSURE: 46156500 79.0931 -414.852 -88.1296 -298.306 -67.301 139.466 -225.508 85.5781 -170.959 PRESSAVG: 46156500 -82.6314 56.7092 -8.7906 56.7092 36.6127 21.1682 -8.7906 21.1682 32.3992 GPRESSAVG: 46156500 -82.8501 57.5051 -9.3032 56.7345 36.6393 21.9226 -9.98011 21.0925 33.0296 TIMING: 46156500 CPU: 31281.9, 0.00846936/step Wall: 31281.9, 0.00846936/step, 9.04222 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46156500 1884.3927 10197.6634 6896.4864 80.1542 -67871.4578 -644.3048 0.0000 0.0000 21954.7840 -27502.2819 310.3021 -49457.0659 -27328.8656 309.2978 -53.1472 -53.0556 310106.0074 -4.5398 -4.3937 LDB: ============= START OF LOAD BALANCING ============== 31285.6 LDB: ============== END OF LOAD BALANCING =============== 31285.6 LDB: =============== DONE WITH MIGRATION ================ 31285.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31285.9 LDB: Largest compute 2961 load 0.042325 is 14.1% of average load 0.299256 LDB: Average compute 0.010216 is 3.4% of average load 0.299256 LDB: TIME 31285.9 LOAD: AVG 0.299256 MAX 0.323263 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31285.9 LOAD: AVG 0.299256 MAX 0.323263 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31285.9 LOAD: AVG 0.299256 MAX 0.315181 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31285.9 LDB: =============== DONE WITH MIGRATION ================ 31285.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46157000 -445.492 -192.975 -97.7565 -192.975 240.419 39.654 -97.7565 39.654 -97.4775 GPRESSURE: 46157000 -354.685 -191.539 -217.748 -193.13 81.3514 -59.3642 14.4555 -52.9097 -36.2091 PRESSAVG: 46157000 -53.4269 -6.47375 29.7397 -6.47375 2.65306 8.36573 29.7397 8.36573 24.7737 GPRESSAVG: 46157000 -51.47 -7.92039 28.3289 -8.58022 1.70814 8.7453 28.6825 7.72919 27.0017 TIMING: 46157000 CPU: 31286.1, 0.00842826/step Wall: 31286.1, 0.00842826/step, 8.99717 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46157000 1845.8109 10225.1935 6864.9114 94.9578 -67947.3551 -633.2971 0.0000 0.0000 22070.0371 -27479.7415 311.9310 -49549.7786 -27299.4352 310.0089 -100.8503 -103.1809 311490.9965 -8.6667 -7.5867 PRESSURE: 46157500 -411.704 300.938 419.091 300.938 -473.32 -186.135 419.091 -186.135 -225.37 GPRESSURE: 46157500 -287.706 50.6337 431.942 267.838 -648.433 -151.216 337.416 -218.378 -95.8262 PRESSAVG: 46157500 -89.7071 46.1434 33.0622 46.1434 44.2778 -46.8384 33.0622 -46.8384 25.7274 GPRESSAVG: 46157500 -87.7299 47.6035 33.1989 45.9525 44.2911 -47.9486 32.0888 -46.0896 24.4744 TIMING: 46157500 CPU: 31290.3, 0.00835474/step Wall: 31290.3, 0.00835474/step, 8.91752 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46157500 1898.5137 10309.0951 6815.1841 80.7740 -67747.5046 -850.1590 0.0000 0.0000 21810.8757 -27683.2210 308.2681 -49494.0967 -27508.4464 308.2410 -370.1315 -343.9883 310218.6856 -6.5673 -6.3215 PRESSURE: 46158000 -285.853 -192.885 -172.772 -192.885 -564.352 202.518 -172.772 202.518 527.186 GPRESSURE: 46158000 -358.33 -256.657 -52.8442 -13.2584 -304.287 182.363 -201.783 326.636 309.677 PRESSAVG: 46158000 -15.6196 -11.1463 35.5042 -11.1463 60.9315 45.8127 35.5042 45.8127 -5.62555 GPRESSAVG: 46158000 -15.2244 -11.7578 36.216 -10.5405 63.2033 47.2217 35.6037 44.9961 -5.1949 TIMING: 46158000 CPU: 31294.5, 0.00839556/step Wall: 31294.5, 0.00839556/step, 8.95993 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46158000 1859.3744 10323.2180 6793.2612 85.4866 -67756.2660 -629.7482 0.0000 0.0000 21869.9958 -27454.6782 309.1037 -49324.6739 -27289.3273 310.0926 -107.6728 -117.6465 311060.0611 13.2288 14.2613 LDB: ============= START OF LOAD BALANCING ============== 31299 LDB: ============== END OF LOAD BALANCING =============== 31299 LDB: =============== DONE WITH MIGRATION ================ 31299 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31299.3 LDB: Largest compute 1400 load 0.040156 is 13.4% of average load 0.299853 LDB: Average compute 0.010234 is 3.4% of average load 0.299853 LDB: TIME 31299.4 LOAD: AVG 0.299853 MAX 0.330901 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31299.4 LOAD: AVG 0.299853 MAX 0.330901 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31299.4 LOAD: AVG 0.299853 MAX 0.314932 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31299.4 LDB: =============== DONE WITH MIGRATION ================ 31299.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46158500 -152.107 -236.69 102.526 -236.69 -409.809 -295.529 102.526 -295.529 180.367 GPRESSURE: 46158500 -176.427 -23.8761 55.8195 -156.364 -327.575 -170.824 132.05 -26.7284 200.308 PRESSAVG: 46158500 15.2469 -28.1954 17.3699 -28.1954 19.1169 46.6943 17.3699 46.6943 0.893434 GPRESSAVG: 46158500 14.7997 -28.2198 16.3213 -27.8505 20.4927 44.1615 16.4582 47.5739 1.03303 TIMING: 46158500 CPU: 31298.7, 0.00844673/step Wall: 31298.7, 0.00844673/step, 9.01336 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46158500 1901.4156 10341.7622 6809.7146 74.9047 -67909.5066 -447.8259 0.0000 0.0000 21799.9236 -27429.6118 308.1133 -49229.5354 -27264.9363 309.7456 -127.1829 -101.2313 311015.8954 11.7524 12.1085 PRESSURE: 46159000 194.912 -62.3042 259.129 -62.3042 -325.806 343.022 259.129 343.022 -93.0856 GPRESSURE: 46159000 172.851 -0.342326 294.109 166.798 -199.269 161.421 194.459 322.022 -122.213 PRESSAVG: 46159000 -24.2561 -26.1863 -7.48896 -26.1863 55.1115 32.9659 -7.48896 32.9659 0.0525842 GPRESSAVG: 46159000 -26.8288 -24.8861 -5.35467 -25.9744 56.3056 33.5009 -9.07672 31.3458 1.20386 TIMING: 46159000 CPU: 31303, 0.0085234/step Wall: 31303, 0.0085234/step, 9.09399 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46159000 1813.3591 10436.2074 6838.7106 66.3688 -67845.3257 -655.6130 0.0000 0.0000 21938.2171 -27408.0757 310.0679 -49346.2928 -27239.1834 310.0015 -74.6598 -49.5434 310396.5534 10.3026 10.2269 PRESSURE: 46159500 435.983 -42.099 -207.165 -42.099 -666.624 21.5398 -207.165 21.5398 -148.213 GPRESSURE: 46159500 319.631 101.03 -166.954 22.9581 -427.081 -64.0294 -189.822 31.4339 -289.593 PRESSAVG: 46159500 -43.0864 -6.46644 34.4407 -6.46644 27.4019 46.9345 34.4407 46.9345 8.33676 GPRESSAVG: 46159500 -44.001 -6.92629 32.528 -8.51086 25.6524 46.482 34.9031 48.3254 7.21911 TIMING: 46159500 CPU: 31307.2, 0.00849631/step Wall: 31307.2, 0.00849631/step, 9.06391 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46159500 1885.8043 10384.1421 6865.8111 85.9165 -67729.1307 -675.5221 0.0000 0.0000 21833.5335 -27349.4453 308.5883 -49182.9789 -27178.2701 309.2388 -126.2845 -132.3476 311825.2763 -2.4492 -3.7098 LDB: ============= START OF LOAD BALANCING ============== 31312.7 LDB: ============== END OF LOAD BALANCING =============== 31312.7 LDB: =============== DONE WITH MIGRATION ================ 31312.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31313 LDB: Largest compute 130 load 0.041908 is 14.0% of average load 0.299978 LDB: Average compute 0.010210 is 3.4% of average load 0.299978 LDB: TIME 31313 LOAD: AVG 0.299978 MAX 0.335325 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31313 LOAD: AVG 0.299978 MAX 0.335325 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31313 LOAD: AVG 0.299978 MAX 0.316298 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31313 LDB: =============== DONE WITH MIGRATION ================ 31313 Info: useSync: 1 useProxySync: 0 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 -76.0766 -42.5654 -342.477 -42.5654 109.369 64.9259 -342.477 64.9259 -837.914 GPRESSURE: 46160000 -33.0469 -83.6857 -399.15 233.823 171.885 154.817 -433.161 30.5893 -890.578 PRESSAVG: 46160000 12.6201 -31.5007 14.7583 -31.5007 -8.41593 2.70155 14.7583 2.70155 -24.2455 GPRESSAVG: 46160000 11.4562 -32.8439 16.8703 -32.5432 -9.22696 3.45268 13.9192 2.80468 -24.7507 TIMING: 46160000 CPU: 31311.6, 0.00864331/step Wall: 31311.6, 0.0086433/step, 9.21952 hours remaining, 3875.109375 MB of memory 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 1861.5273 10426.3296 6872.8075 79.1935 -67649.1437 -720.6837 0.0000 0.0000 21875.9592 -27254.0103 309.1880 -49129.9695 -27092.0718 310.2478 -268.2073 -250.5799 311628.3015 -6.6804 -7.5072 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46160000 PRESSURE: 46160500 -246.642 -73.5681 140.248 -73.5681 -83.1731 -179.51 140.248 -179.51 377.634 GPRESSURE: 46160500 -203.572 -83.5382 83.71 -69.8504 0.428707 -139.366 36.5257 -237.087 269.997 PRESSAVG: 46160500 -47.3552 -40.6484 15.0648 -40.6484 52.5624 -67.7158 15.0648 -67.7158 -0.682097 GPRESSAVG: 46160500 -47.9985 -38.9563 13.5636 -40.529 53.9775 -67.2841 13.8305 -66.5592 -1.21602 TIMING: 46160500 CPU: 31315.8, 0.00840751/step Wall: 31315.8, 0.00840751/step, 8.96684 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46160500 1823.1838 10469.6100 6907.1736 78.2627 -68049.8805 -432.9518 0.0000 0.0000 22048.4475 -27156.1548 311.6259 -49204.6023 -26979.8529 310.8643 15.9397 22.2845 311343.8237 1.5084 1.5877 PRESSURE: 46161000 196.35 117.273 304.019 117.273 -717.085 48.2506 304.019 48.2506 -246.282 GPRESSURE: 46161000 162.619 177.039 207.138 233.75 -544.108 131.303 286.058 183.619 -319.807 PRESSAVG: 46161000 -12.8129 -27.0515 -31.6365 -27.0515 19.8021 -32.6915 -31.6365 -32.6915 -17.9323 GPRESSAVG: 46161000 -12.7105 -28.0673 -31.5378 -27.9291 19.6114 -29.9824 -27.4799 -34.2464 -18.0593 TIMING: 46161000 CPU: 31320, 0.00845392/step Wall: 31320, 0.00845392/step, 9.01516 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46161000 1915.3419 10303.4002 6898.6840 77.4243 -67829.1907 -569.1277 0.0000 0.0000 22089.6645 -27113.8035 312.2084 -49203.4681 -26941.0405 311.8706 -255.6725 -233.7652 310720.0830 -3.6477 -3.7195 PRESSURE: 46161500 288.099 -0.629676 44.416 -0.629676 257.159 -269.44 44.416 -269.44 727.992 GPRESSURE: 46161500 345.289 147.281 -22.5855 33.2162 309.997 -345.677 -29.3621 -299.183 680.212 PRESSAVG: 46161500 -29.1009 -53.7914 -5.65641 -53.7914 -8.77402 19.5024 -5.65641 19.5024 -4.39751 GPRESSAVG: 46161500 -28.364 -52.2156 -6.53741 -53.9488 -10.5846 19.2942 -5.27262 18.9074 -3.59538 TIMING: 46161500 CPU: 31324.2, 0.0084462/step Wall: 31324.2, 0.0084462/step, 9.00576 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46161500 1886.5578 10354.8616 6889.7230 74.4115 -67935.8639 -352.4445 0.0000 0.0000 22129.2351 -26953.5194 312.7677 -49082.7545 -26781.0176 312.1394 424.4164 445.1661 310304.7809 -14.0908 -14.1813 LDB: ============= START OF LOAD BALANCING ============== 31326.2 LDB: ============== END OF LOAD BALANCING =============== 31326.2 LDB: =============== DONE WITH MIGRATION ================ 31326.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31326.5 LDB: Largest compute 1532 load 0.042295 is 14.1% of average load 0.299892 LDB: Average compute 0.010209 is 3.4% of average load 0.299892 LDB: TIME 31326.5 LOAD: AVG 0.299892 MAX 0.327666 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31326.5 LOAD: AVG 0.299892 MAX 0.327666 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31326.5 LOAD: AVG 0.299892 MAX 0.316293 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31326.5 LDB: =============== DONE WITH MIGRATION ================ 31326.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46162000 717.832 60.8156 106.878 60.8156 459.547 241.875 106.878 241.875 -326.422 GPRESSURE: 46162000 723.628 50.5191 -65.3511 -19.3821 353.335 209.736 26.7139 333.528 -248.14 PRESSAVG: 46162000 -8.55755 -101.186 13.1376 -101.186 8.14299 8.09204 13.1376 8.09204 2.10165 GPRESSAVG: 46162000 -8.17772 -102.867 12.2018 -102.102 6.68193 9.85273 14.9798 9.35082 2.98287 TIMING: 46162000 CPU: 31328.4, 0.00840965/step Wall: 31328.4, 0.00840965/step, 8.96562 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46162000 1811.7763 10359.5280 6851.8454 83.2766 -67594.8851 -601.0684 0.0000 0.0000 22063.2608 -27026.2664 311.8352 -49089.5272 -26865.1465 312.0428 283.6523 276.2745 310699.3950 0.5624 0.4957 PRESSURE: 46162500 81.3556 -326.233 -457.791 -326.233 328.026 187.838 -457.791 187.838 178.572 GPRESSURE: 46162500 45.3425 -252.478 -422.342 -254.556 343.018 323.631 -329.445 -3.53308 228.377 PRESSAVG: 46162500 3.08333 -55.5411 52.9601 -55.5411 43.9312 53.3493 52.9601 53.3493 -19.0354 GPRESSAVG: 46162500 1.70508 -55.9316 53.8402 -53.9216 43.1684 53.0541 53.2805 55.3835 -17.2314 TIMING: 46162500 CPU: 31332.6, 0.00843738/step Wall: 31332.6, 0.00843738/step, 8.99401 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46162500 1928.2624 10425.2570 6881.4896 75.1700 -68177.6266 -349.8133 0.0000 0.0000 22041.9484 -27175.3124 311.5340 -49217.2609 -26999.8358 311.2556 195.9845 205.5792 309923.9063 9.3264 9.2140 PRESSURE: 46163000 578.189 18.536 -129.451 18.536 456.805 -454.799 -129.451 -454.799 -583.869 GPRESSURE: 46163000 480.297 -13.6495 -72.9713 -210.339 460.613 -301.16 93.1109 -185.641 -440.349 PRESSAVG: 46163000 37.8527 15.3028 -14.3411 15.3028 14.3218 -18.0804 -14.3411 -18.0804 -23.9004 GPRESSAVG: 46163000 38.0825 14.6323 -14.3749 12.3466 14.3562 -19.953 -12.1259 -18.3235 -23.9825 TIMING: 46163000 CPU: 31336.8, 0.00840186/step Wall: 31336.8, 0.00840186/step, 8.95499 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46163000 1899.4437 10356.2169 6884.5060 85.7257 -68014.1777 -520.5001 0.0000 0.0000 22025.2994 -27283.4860 311.2987 -49308.7854 -27112.7111 311.1030 150.3751 166.8538 310403.1401 9.4247 9.4854 LDB: ============= START OF LOAD BALANCING ============== 31339.7 LDB: ============== END OF LOAD BALANCING =============== 31339.7 LDB: =============== DONE WITH MIGRATION ================ 31339.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31340 LDB: Largest compute 2865 load 0.043000 is 14.4% of average load 0.298975 LDB: Average compute 0.010243 is 3.4% of average load 0.298975 LDB: TIME 31340 LOAD: AVG 0.298975 MAX 0.32311 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31340 LOAD: AVG 0.298975 MAX 0.32311 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31340 LOAD: AVG 0.298975 MAX 0.314665 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31340 LDB: =============== DONE WITH MIGRATION ================ 31340 Info: useSync: 1 useProxySync: 0 PRESSURE: 46163500 -535.251 168.973 -280.299 168.973 -594.418 20.652 -280.299 20.652 -45.2832 GPRESSURE: 46163500 -392.325 171.67 -416.538 280.424 -566.985 -36.3856 -343.862 95.3158 -181.494 PRESSAVG: 46163500 0.12179 -75.1994 21.513 -75.1994 18.8538 -85.935 21.513 -85.935 -18.3351 GPRESSAVG: 46163500 0.470661 -74.6363 20.7406 -74.2774 19.4965 -84.0909 21.4614 -85.6805 -18.3073 TIMING: 46163500 CPU: 31341.1, 0.00841996/step Wall: 31341.1, 0.00841996/step, 8.9731 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46163500 1862.7607 10407.9367 6849.5821 91.1260 -67793.6265 -759.0054 0.0000 0.0000 21837.9089 -27503.3176 308.6502 -49341.2265 -27324.4094 310.9552 -391.6506 -380.2682 310982.7504 0.2135 0.5533 PRESSURE: 46164000 -509.535 78.0571 152.6 78.0571 -270.285 217.588 152.6 217.588 -544.945 GPRESSURE: 46164000 -335.043 -36.9159 109.37 118.298 -321.394 177.784 -5.24686 106.788 -541.923 PRESSAVG: 46164000 -58.4928 -17.3975 -83.2954 -17.3975 28.5282 29.4319 -83.2954 29.4319 3.28868 GPRESSAVG: 46164000 -57.4221 -18.5198 -83.7774 -18.324 29.8686 28.5527 -81.4294 26.9604 3.36189 TIMING: 46164000 CPU: 31345.3, 0.00841344/step Wall: 31345.3, 0.00841344/step, 8.96499 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46164000 1884.0615 10512.8487 6924.3105 101.3698 -67756.9259 -811.7770 0.0000 0.0000 21857.2949 -27288.8174 308.9242 -49146.1123 -27125.2729 310.4009 -441.5883 -399.4537 311223.4023 -8.8920 -8.0639 PRESSURE: 46164500 573.238 -127.97 468.023 -127.97 -522.303 343.995 468.023 343.995 310.125 GPRESSURE: 46164500 519.292 -161.722 370.973 -149.724 -436.799 380.763 564.859 57.3561 375.483 PRESSAVG: 46164500 10.9255 -40.9725 -25.6191 -40.9725 -38.2214 -29.787 -25.6191 -29.787 18.5796 GPRESSAVG: 46164500 13.7471 -39.2041 -27.7183 -42.1619 -37.531 -29.7913 -26.0382 -31.4533 18.1234 TIMING: 46164500 CPU: 31349.5, 0.00841162/step Wall: 31349.5, 0.00841162/step, 8.96188 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46164500 1898.6761 10324.7333 6927.9424 76.6191 -67645.4662 -605.5524 0.0000 0.0000 21873.0040 -27150.0436 309.1462 -49023.0476 -26974.6839 310.7083 120.3530 152.6588 311805.2302 -2.9055 -1.8868 LDB: ============= START OF LOAD BALANCING ============== 31353.1 LDB: ============== END OF LOAD BALANCING =============== 31353.1 LDB: =============== DONE WITH MIGRATION ================ 31353.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31353.4 LDB: Largest compute 1532 load 0.040735 is 13.6% of average load 0.299445 LDB: Average compute 0.010222 is 3.4% of average load 0.299445 LDB: TIME 31353.4 LOAD: AVG 0.299445 MAX 0.324893 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31353.5 LOAD: AVG 0.299445 MAX 0.324893 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31353.5 LOAD: AVG 0.299445 MAX 0.31587 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31353.5 LDB: =============== DONE WITH MIGRATION ================ 31353.5 Info: useSync: 1 useProxySync: 0 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 11.2713 238.326 -473.94 238.326 64.8734 -78.4848 -473.94 -78.4848 47.0288 GPRESSURE: 46165000 68.7913 180.388 -463.512 121.663 39.3113 -205.228 -417.705 57.4307 93.6549 PRESSAVG: 46165000 22.3527 27.3857 -23.2032 27.3857 -68.1196 61.2199 -23.2032 61.2199 -6.90097 GPRESSAVG: 46165000 20.6297 26.9099 -25.0104 29.3327 -68.6257 62.0196 -22.8776 61.7059 -6.38547 TIMING: 46165000 CPU: 31353.7, 0.00843813/step Wall: 31353.7, 0.00843813/step, 8.98895 hours remaining, 3875.109375 MB of memory 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 1857.0769 10417.3833 6874.0145 79.1800 -67868.3348 -702.3052 0.0000 0.0000 22053.3017 -27289.6836 311.6945 -49342.9853 -27112.3060 309.9946 41.0578 67.2525 311386.7707 -17.5559 -18.1271 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46165000 PRESSURE: 46165500 152.468 -194.419 -72.4593 -194.419 351.679 -1.95478 -72.4593 -1.95478 105.212 GPRESSURE: 46165500 2.83673 -66.5666 10.5873 -210.349 475.287 190.301 -103.915 -84.1368 151.931 PRESSAVG: 46165500 22.3674 -23.0298 -50.1506 -23.0298 -32.9191 7.55893 -50.1506 7.55893 -18.2615 GPRESSAVG: 46165500 20.8027 -22.6438 -49.9089 -23.2987 -31.5118 7.19121 -51.2062 6.93167 -18.2586 TIMING: 46165500 CPU: 31357.9, 0.00842283/step Wall: 31357.9, 0.00842283/step, 8.97149 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46165500 1888.8797 10335.2906 6873.9652 95.7119 -67950.8040 -344.3884 0.0000 0.0000 22041.7494 -27059.5955 311.5312 -49101.3449 -26891.8150 311.3452 203.1197 210.0183 310951.5509 -9.6044 -9.6559 PRESSURE: 46166000 -326.165 -174.797 -246.433 -174.797 -341.85 164.372 -246.433 164.372 37.8691 GPRESSURE: 46166000 -240.457 -32.8564 -302.115 -30.8596 -366.601 13.5917 -126.729 302.068 6.34387 PRESSAVG: 46166000 59.608 -13.1446 -26.5616 -13.1446 -42.1813 42.2712 -26.5616 42.2712 -41.0696 GPRESSAVG: 46166000 58.9458 -12.4605 -27.2636 -10.9277 -43.3231 41.7656 -26.6431 40.8845 -40.0207 TIMING: 46166000 CPU: 31362.1, 0.00844333/step Wall: 31362.1, 0.00844333/step, 8.99215 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46166000 1868.3481 10245.8910 6883.3554 73.7195 -67708.3665 -632.1163 0.0000 0.0000 22136.5940 -27132.5750 312.8717 -49269.1689 -26961.4288 310.4245 -210.0483 -200.2381 313104.2209 -7.8810 -8.1327 LDB: ============= START OF LOAD BALANCING ============== 31366.6 LDB: ============== END OF LOAD BALANCING =============== 31366.6 LDB: =============== DONE WITH MIGRATION ================ 31366.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31367 LDB: Largest compute 1106 load 0.041628 is 13.9% of average load 0.299553 LDB: Average compute 0.010245 is 3.4% of average load 0.299553 LDB: TIME 31367 LOAD: AVG 0.299553 MAX 0.326824 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31367 LOAD: AVG 0.299553 MAX 0.326824 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31367 LOAD: AVG 0.299553 MAX 0.31552 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31367 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 31367 PRESSURE: 46166500 -122.095 55.1785 41.3257 55.1785 -51.5793 147.056 41.3257 147.056 192.738 GPRESSURE: 46166500 -4.49958 113.529 68.2875 -70.6809 -103.489 65.3778 -180.126 323.395 197.372 PRESSAVG: 46166500 44.2482 -12.8121 -48.5475 -12.8121 -55.5503 39.0846 -48.5475 39.0846 7.93566 GPRESSAVG: 46166500 45.6762 -10.7066 -48.4734 -13.0011 -56.5184 37.8059 -49.359 38.204 7.2651 TIMING: 46166500 CPU: 31366.3, 0.0084327/step Wall: 31366.3, 0.0084327/step, 8.97966 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46166500 1909.6590 10409.9558 6826.7644 80.9260 -68022.1537 -533.0742 0.0000 0.0000 22121.5379 -27206.3849 312.6589 -49327.9228 -27038.0507 310.2003 6.3545 29.7944 310374.3489 -1.1221 -1.1924 PRESSURE: 46167000 -174.906 -168.924 -274.056 -168.924 -230.915 187.231 -274.056 187.231 -142.648 GPRESSURE: 46167000 -163.986 -256.066 -226.084 43.0205 -116.819 174.811 -443.923 92.3011 -167.748 PRESSAVG: 46167000 -9.12562 62.0105 -65.8518 62.0105 -28.9322 -80.9106 -65.8518 -80.9106 13.4508 GPRESSAVG: 46167000 -9.73507 63.2142 -65.2783 62.3243 -28.4032 -78.276 -64.4029 -80.7731 13.4577 TIMING: 46167000 CPU: 31370.5, 0.00841387/step Wall: 31370.5, 0.00841387/step, 8.95843 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46167000 1958.9343 10313.4573 6879.5334 89.3121 -67588.0578 -704.7796 0.0000 0.0000 21991.8416 -27059.7587 310.8258 -49051.6004 -26885.8370 311.4865 -182.8230 -149.5177 311302.4787 -8.2023 -8.2269 PRESSURE: 46167500 334.027 -63.8478 -86.5016 -63.8478 415.177 24.5477 -86.5016 24.5477 29.1083 GPRESSURE: 46167500 399.481 -72.7934 -249.233 -95.2811 313.845 110.821 110.743 -152.925 126.884 PRESSAVG: 46167500 8.43425 42.6559 -15.276 42.6559 -57.9032 13.2623 -15.276 13.2623 -28.6108 GPRESSAVG: 46167500 9.77266 41.5823 -15.7303 41.2718 -58.9919 13.0582 -17.7568 13.9137 -28.5955 TIMING: 46167500 CPU: 31374.7, 0.00837486/step Wall: 31374.7, 0.00837486/step, 8.91574 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46167500 1871.3611 10398.0258 6898.2029 72.8624 -67796.6645 -481.9059 0.0000 0.0000 21995.8445 -27042.2737 310.8824 -49038.1183 -26869.8733 311.9355 259.4376 280.0699 311186.2304 -26.0266 -25.9382 LDB: ============= START OF LOAD BALANCING ============== 31380 LDB: ============== END OF LOAD BALANCING =============== 31380 LDB: =============== DONE WITH MIGRATION ================ 31380.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31380.4 LDB: Largest compute 1106 load 0.044905 is 15.0% of average load 0.299464 LDB: Average compute 0.010229 is 3.4% of average load 0.299464 LDB: TIME 31380.4 LOAD: AVG 0.299464 MAX 0.319682 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31380.4 LOAD: AVG 0.299464 MAX 0.319682 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31380.4 LOAD: AVG 0.299464 MAX 0.315922 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31380.4 LDB: =============== DONE WITH MIGRATION ================ 31380.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46168000 98.9314 -233.387 315.196 -233.387 -463.877 -512.631 315.196 -512.631 215.613 GPRESSURE: 46168000 -13.4179 -206.782 274.088 -305.82 -439.811 -449.849 202.906 -611.184 343.379 PRESSAVG: 46168000 9.26153 -47.4547 -23.9846 -47.4547 -63.6464 -41.6695 -23.9846 -41.6695 -15.288 GPRESSAVG: 46168000 8.85751 -47.3369 -25.8273 -48.1058 -61.5368 -41.6149 -22.2357 -41.7828 -16.3647 TIMING: 46168000 CPU: 31378.9, 0.00839812/step Wall: 31378.9, 0.00839812/step, 8.93933 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46168000 1870.0858 10351.4929 6808.6845 75.0605 -67744.6545 -556.2618 0.0000 0.0000 21905.9430 -27289.6495 309.6118 -49195.5925 -27120.3799 310.8075 -49.7775 -36.6167 310705.6537 -23.2243 -23.0147 PRESSURE: 46168500 -188.267 -180.067 -223.533 -180.067 -102.535 -37.215 -223.533 -37.215 -786.687 GPRESSURE: 46168500 -118.251 -196.372 -309.067 -167.714 -103.325 -20.0489 -335.991 -19.9838 -735.302 PRESSAVG: 46168500 40.066 -9.45619 -41.714 -9.45619 -32.6679 -90.6876 -41.714 -90.6876 -23.8531 GPRESSAVG: 46168500 42.637 -8.72374 -39.1243 -10.7324 -31.9101 -90.558 -41.6876 -91.3764 -23.9959 TIMING: 46168500 CPU: 31383.1, 0.00835806/step Wall: 31383.1, 0.00835806/step, 8.89553 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46168500 1868.9647 10366.6799 6841.5621 82.9134 -67547.3466 -720.6487 0.0000 0.0000 21794.7874 -27313.0877 308.0407 -49107.8752 -27149.9620 310.0328 -359.1627 -318.9595 311504.2313 -5.4850 -4.4230 PRESSURE: 46169000 -32.5142 7.20078 -293.705 7.20078 -391.147 -214.628 -293.705 -214.628 400.299 GPRESSURE: 46169000 -99.421 54.9201 -406.034 162.468 -241.413 -226.824 -456.938 -181.105 420.658 PRESSAVG: 46169000 -21.1015 39.444 -64.496 39.444 -26.1702 -29.5179 -64.496 -29.5179 12.6558 GPRESSAVG: 46169000 -24.492 38.5799 -64.6948 41.7324 -26.4671 -29.7576 -66.416 -29.2888 13.7118 TIMING: 46169000 CPU: 31387.3, 0.00836438/step Wall: 31387.3, 0.00836438/step, 8.90109 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46169000 1866.3074 10399.6574 6837.7864 79.8291 -67816.4430 -553.5312 0.0000 0.0000 21665.3048 -27521.0890 306.2107 -49186.3938 -27353.0413 309.9526 -7.7875 26.6080 312535.5899 -11.5386 -12.4158 PRESSURE: 46169500 -170.539 -30.4902 -5.96617 -30.4902 -209.894 -212.659 -5.96617 -212.659 58.4057 GPRESSURE: 46169500 -201.559 117.092 -10.068 48.4015 -194.089 -218.473 -117.266 -250.144 161.154 PRESSAVG: 46169500 31.4224 14.5388 -17.2148 14.5388 -100.05 7.14368 -17.2148 7.14368 16.4847 GPRESSAVG: 46169500 29.7677 15.6083 -16.8244 13.7852 -102.067 6.69613 -16.4442 6.58499 15.6001 TIMING: 46169500 CPU: 31391.5, 0.00841803/step Wall: 31391.5, 0.00841803/step, 8.95702 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46169500 1876.6156 10267.6404 6847.3622 88.6234 -67803.7627 -482.5635 0.0000 0.0000 21727.3975 -27478.6870 307.0883 -49206.0845 -27300.2130 309.1782 -107.3424 -78.1647 312618.0873 -17.3811 -18.8998 LDB: ============= START OF LOAD BALANCING ============== 31393.5 LDB: ============== END OF LOAD BALANCING =============== 31393.5 LDB: =============== DONE WITH MIGRATION ================ 31393.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31393.8 LDB: Largest compute 2865 load 0.043844 is 14.6% of average load 0.299489 LDB: Average compute 0.010199 is 3.4% of average load 0.299489 LDB: TIME 31393.8 LOAD: AVG 0.299489 MAX 0.319134 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31393.8 LOAD: AVG 0.299489 MAX 0.319134 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31393.8 LOAD: AVG 0.299489 MAX 0.315619 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31393.8 LDB: =============== DONE WITH MIGRATION ================ 31393.8 Info: useSync: 1 useProxySync: 0 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 124.522 -125.544 -203.182 -125.544 -30.4848 63.1068 -203.182 63.1068 372.943 GPRESSURE: 46170000 112.401 -17.8511 -259.708 -24.8184 8.49663 153.019 -182.019 146.792 470.806 PRESSAVG: 46170000 25.9086 -16.0891 -46.7902 -16.0891 -38.425 25.1763 -46.7902 25.1763 -1.89172 GPRESSAVG: 46170000 24.6238 -17.2409 -45.2242 -15.8272 -37.0402 24.8478 -47.9187 24.2674 -3.21403 TIMING: 46170000 CPU: 31395.7, 0.00845906/step Wall: 31395.7, 0.00845906/step, 8.9995 hours remaining, 3875.109375 MB of memory 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 1815.8358 10368.8853 6874.3856 76.7367 -67928.0161 -491.9720 0.0000 0.0000 21872.3439 -27411.8009 309.1369 -49284.1448 -27238.0921 309.6352 155.6601 197.2348 310821.2866 -4.8027 -5.2101 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46170000 PRESSURE: 46170500 -359.605 2.01109 38.3801 2.01109 -108.187 64.5656 38.3801 64.5656 -612.105 GPRESSURE: 46170500 -183 194.716 -42.9903 17.1158 -155.92 140.63 20.6989 -184.852 -677.881 PRESSAVG: 46170500 -30.1509 50.8816 -16.2841 50.8816 -6.2478 17.767 -16.2841 17.767 13.9513 GPRESSAVG: 46170500 -27.3246 52.3387 -16.278 53.29 -7.46736 17.5543 -16.0546 17.7748 14.6081 TIMING: 46170500 CPU: 31400, 0.00844641/step Wall: 31400, 0.00844641/step, 8.98487 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46170500 1891.2445 10349.4134 6856.5068 77.7713 -67829.5078 -673.0585 0.0000 0.0000 21858.7765 -27468.8538 308.9451 -49327.6303 -27298.4579 309.4080 -359.9659 -338.9340 310439.8875 -7.4825 -6.7279 PRESSURE: 46171000 121.814 384.897 -279.233 384.897 104.645 58.9911 -279.233 58.9911 108.79 GPRESSURE: 46171000 147.928 429.48 -61.886 245.906 -21.4586 70.4833 -160.754 35.7101 250.002 PRESSAVG: 46171000 13.4038 42.0148 -23.6026 42.0148 -57.7099 -3.73422 -23.6026 -3.73422 -12.5304 GPRESSAVG: 46171000 13.5153 43.1926 -24.7214 42.1705 -59.523 -2.70601 -23.2137 -3.33451 -12.0511 TIMING: 46171000 CPU: 31404.2, 0.00842587/step Wall: 31404.2, 0.00842588/step, 8.96185 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46171000 1837.7857 10433.7304 6876.5191 71.7240 -67582.1881 -802.1813 0.0000 0.0000 21677.5485 -27487.0617 306.3837 -49164.6102 -27319.6779 309.6932 111.7496 125.4903 310648.8832 -18.9455 -19.3529 LDB: ============= START OF LOAD BALANCING ============== 31407 LDB: ============== END OF LOAD BALANCING =============== 31407 LDB: =============== DONE WITH MIGRATION ================ 31407 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31407.3 LDB: Largest compute 2970 load 0.043619 is 14.5% of average load 0.300226 LDB: Average compute 0.010248 is 3.4% of average load 0.300226 LDB: TIME 31407.3 LOAD: AVG 0.300226 MAX 0.322183 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31407.3 LOAD: AVG 0.300226 MAX 0.322183 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31407.3 LOAD: AVG 0.300226 MAX 0.316645 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31407.3 LDB: =============== DONE WITH MIGRATION ================ 31407.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46171500 304.537 62.9699 209.716 62.9699 531.581 35.5895 209.716 35.5895 356.343 GPRESSURE: 46171500 373.482 227.211 65.0261 -35.0878 501.177 106.687 92.0237 131.202 305.179 PRESSAVG: 46171500 89.1625 -56.532 -32.5923 -56.532 -70.0946 28.0744 -32.5923 28.0744 -11.0995 GPRESSAVG: 46171500 89.2111 -58.1199 -34.4231 -53.8978 -70.4958 27.8853 -32.0445 27.787 -9.62487 TIMING: 46171500 CPU: 31408.4, 0.00843505/step Wall: 31408.4, 0.00843504/step, 8.97044 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46171500 1832.6290 10494.2191 6857.2566 87.2653 -67885.3886 -569.2862 0.0000 0.0000 22161.0334 -27022.2715 313.2171 -49183.3048 -26852.5630 310.2718 397.4869 393.2792 310732.7514 2.6561 3.0301 PRESSURE: 46172000 -140.709 60.6783 26.4522 60.6783 -138.596 -360.897 26.4522 -360.897 -487.689 GPRESSURE: 46172000 -106.519 -21.4396 46.0102 21.8446 -188.379 -461.271 253.565 -489.301 -431.117 PRESSAVG: 46172000 84.939 23.8968 14.6027 23.8968 -127.167 45.2797 14.6027 45.2797 23.4721 GPRESSAVG: 46172000 87.6873 24.496 13.7354 24.1568 -129.742 44.6649 14.461 47.4606 20.6332 TIMING: 46172000 CPU: 31412.6, 0.00844022/step Wall: 31412.6, 0.00844022/step, 8.97477 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46172000 1872.6823 10362.4222 6883.0859 82.9875 -67705.9295 -737.5126 0.0000 0.0000 21981.8021 -27260.4622 310.6839 -49242.2643 -27085.1448 311.3161 -255.6645 -242.0049 310239.3640 -6.2521 -7.1404 PRESSURE: 46172500 -143.799 36.2686 77.422 36.2686 -361.335 -92.5664 77.422 -92.5664 -218.551 GPRESSURE: 46172500 -59.3629 -22.6655 123.764 51.072 -357.965 -138.383 -64.4565 -69.1396 -260.792 PRESSAVG: 46172500 4.9307 -26.6738 -43.3112 -26.6738 -55.51 5.62107 -43.3112 5.62107 -32.037 GPRESSAVG: 46172500 2.78115 -28.3435 -41.0451 -28.1347 -54.6003 4.6794 -44.5823 4.25703 -30.9853 TIMING: 46172500 CPU: 31416.8, 0.00848482/step Wall: 31416.8, 0.00848482/step, 9.02102 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46172500 1928.0699 10508.7324 6861.7061 86.6794 -67836.9459 -740.8378 0.0000 0.0000 22033.4214 -27159.1745 311.4135 -49192.5959 -26982.0738 310.4786 -241.2284 -226.0399 309984.2151 -27.5388 -27.6015 LDB: ============= START OF LOAD BALANCING ============== 31420.5 LDB: ============== END OF LOAD BALANCING =============== 31420.5 LDB: =============== DONE WITH MIGRATION ================ 31420.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31420.9 LDB: Largest compute 130 load 0.041702 is 13.9% of average load 0.299712 LDB: Average compute 0.010248 is 3.4% of average load 0.299712 LDB: TIME 31420.9 LOAD: AVG 0.299712 MAX 0.323033 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31420.9 LOAD: AVG 0.299712 MAX 0.323033 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31420.9 LOAD: AVG 0.299712 MAX 0.316104 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31420.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 31420.9 PRESSURE: 46173000 5.50019 -203.127 -399.508 -203.127 -228.319 286.233 -399.508 286.233 305.285 GPRESSURE: 46173000 -12.637 20.7842 -353.111 -182.987 -109.855 364.134 -233.201 462.449 251.394 PRESSAVG: 46173000 36.8149 8.14552 -7.39183 8.14552 -32.9809 57.6565 -7.39183 57.6565 4.78667 GPRESSAVG: 46173000 37.2404 9.19736 -6.94767 10.1559 -33.3008 58.2386 -8.69094 58.4602 4.55234 TIMING: 46173000 CPU: 31421.1, 0.00850146/step Wall: 31421.1, 0.00850146/step, 9.03752 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46173000 1818.8222 10364.5168 6839.8748 84.7233 -67924.4949 -596.1262 0.0000 0.0000 21818.3638 -27594.3201 308.3739 -49412.6839 -27418.8742 309.3795 27.4889 42.9672 309651.7375 2.8736 2.8306 PRESSURE: 46173500 65.6431 287.278 95.9074 287.278 -348.89 -433.178 95.9074 -433.178 -175.758 GPRESSURE: 46173500 -56.1204 91.0777 70.9541 265.546 -481.625 -419.568 235.11 -265.014 189.507 PRESSAVG: 46173500 48.4373 4.15061 24.0013 4.15061 -25.336 37.8791 24.0013 37.8791 12.827 GPRESSAVG: 46173500 47.7566 2.8881 25.4559 3.8709 -25.5357 36.0478 23.5349 38.0676 13.8595 TIMING: 46173500 CPU: 31425.3, 0.00847325/step Wall: 31425.3, 0.00847325/step, 9.00636 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46173500 1869.1600 10366.1370 6858.6532 79.6981 -67689.2875 -803.3011 0.0000 0.0000 21764.7657 -27554.1746 307.6164 -49318.9403 -27384.9561 307.9329 -153.0016 -116.0794 309960.4409 11.9761 12.0268 PRESSURE: 46174000 -441.629 -424.681 20.2645 -424.681 407.601 -133.643 20.2645 -133.643 -236.342 GPRESSURE: 46174000 -390.781 -528.939 120.671 -383.195 369.024 -275.226 -60.2825 92.2485 -111.564 PRESSAVG: 46174000 37.0948 4.50975 -3.94844 4.50975 -1.42911 34.1908 -3.94844 34.1908 29.6761 GPRESSAVG: 46174000 36.2467 4.92827 -2.54115 5.48889 -1.06795 35.164 -3.53657 33.7692 30.7658 TIMING: 46174000 CPU: 31429.6, 0.00851685/step Wall: 31429.6, 0.00851685/step, 9.05151 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46174000 1872.3671 10425.7555 6824.3193 77.4253 -67886.4889 -633.7485 0.0000 0.0000 22083.2098 -27237.1604 312.1172 -49320.3702 -27065.8187 310.4415 -90.1233 -44.4403 309311.8305 21.7806 21.9815 LDB: ============= START OF LOAD BALANCING ============== 31434.1 LDB: ============== END OF LOAD BALANCING =============== 31434.1 LDB: =============== DONE WITH MIGRATION ================ 31434.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31434.4 LDB: Largest compute 3237 load 0.040708 is 13.6% of average load 0.299628 LDB: Average compute 0.010251 is 3.4% of average load 0.299628 LDB: TIME 31434.4 LOAD: AVG 0.299628 MAX 0.331045 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31434.4 LOAD: AVG 0.299628 MAX 0.331045 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31434.4 LOAD: AVG 0.299628 MAX 0.315095 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31434.4 LDB: =============== DONE WITH MIGRATION ================ 31434.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46174500 -1051.57 128.829 -227.214 128.829 -529.983 -57.0712 -227.214 -57.0712 -617.86 GPRESSURE: 46174500 -1041.81 25.8443 -167.288 171.776 -409.086 2.95302 -152.446 52.5917 -706.172 PRESSAVG: 46174500 1.68272 -41.1112 -58.5258 -41.1112 -7.2143 52.5198 -58.5258 52.5198 -13.6672 GPRESSAVG: 46174500 3.87475 -41.4318 -61.2555 -41.6658 -8.21866 51.998 -58.6612 52.4316 -14.6356 TIMING: 46174500 CPU: 31433.8, 0.00846014/step Wall: 31433.8, 0.00846014/step, 8.99007 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46174500 1868.2135 10388.1846 6841.0694 79.5393 -67781.6368 -736.5621 0.0000 0.0000 22079.4900 -27261.7021 312.0646 -49341.1921 -27081.0460 310.9376 -733.1370 -719.0214 312225.0084 -6.3996 -6.3265 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 771.903 -14.5174 104.411 -14.5174 -186.784 -31.5741 104.411 -31.5741 -667.519 GPRESSURE: 46175000 705.059 21.3641 -74.0946 117.887 -147.121 -140.657 112.227 -36.721 -621.48 PRESSAVG: 46175000 11.2035 -92.5424 74.5217 -92.5424 -13.5299 -14.4771 74.5217 -14.4771 -2.57837 GPRESSAVG: 46175000 12.0186 -92.2623 75.2377 -92.5307 -14.7112 -16.3507 74.6273 -13.938 -1.82273 TIMING: 46175000 CPU: 31438.1, 0.00853765/step Wall: 31438.1, 0.00853765/step, 9.07125 hours remaining, 3875.109375 MB of memory 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 1860.5827 10413.5855 6826.5102 84.1350 -68169.7944 -306.5618 0.0000 0.0000 21969.1822 -27322.3606 310.5056 -49291.5428 -27153.0678 309.7642 -27.4665 -21.1805 311370.2554 -1.6349 -1.5051 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46175000 PRESSURE: 46175500 -73.4641 -424.657 43.0387 -424.657 -274.381 1.3926 43.0387 1.3926 -18.758 GPRESSURE: 46175500 -106.27 -241.986 144.725 -267.728 -313.646 -213.461 13.5207 187.913 187.526 PRESSAVG: 46175500 121.476 -0.694773 21.2453 -0.694773 -71.7083 -13.7791 21.2453 -13.7791 21.0534 GPRESSAVG: 46175500 122.693 2.02315 22.2506 -1.09918 -71.4541 -12.6569 20.9657 -14.5865 21.0273 TIMING: 46175500 CPU: 31442.3, 0.00841272/step Wall: 31442.3, 0.00841272/step, 8.93735 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46175500 1918.7185 10380.2382 6826.2608 85.4133 -67520.5469 -817.9920 0.0000 0.0000 21845.0252 -27282.8829 308.7508 -49127.9081 -27114.7318 310.1944 -122.2010 -77.4630 310702.4320 23.6070 24.0888 LDB: ============= START OF LOAD BALANCING ============== 31447.6 LDB: ============== END OF LOAD BALANCING =============== 31447.6 LDB: =============== DONE WITH MIGRATION ================ 31447.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31448 LDB: Largest compute 3032 load 0.041547 is 13.9% of average load 0.299619 LDB: Average compute 0.010232 is 3.4% of average load 0.299619 LDB: TIME 31448 LOAD: AVG 0.299619 MAX 0.328461 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31448 LOAD: AVG 0.299619 MAX 0.328461 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31448 LOAD: AVG 0.299619 MAX 0.316087 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31448 LDB: =============== DONE WITH MIGRATION ================ 31448 Info: useSync: 1 useProxySync: 0 PRESSURE: 46176000 73.416 144.245 -52.475 144.245 134.931 237.635 -52.475 237.635 -129.962 GPRESSURE: 46176000 -26.5423 253.883 -8.71037 56.479 288.102 54.6523 -148.921 530.519 -100.914 PRESSAVG: 46176000 -35.9411 15.5769 112.18 15.5769 -17.2737 -9.37008 112.18 -9.37008 19.7721 GPRESSAVG: 46176000 -36.5061 14.7213 111.896 15.1223 -17.4975 -8.13269 112.779 -12.0643 20.3088 TIMING: 46176000 CPU: 31446.5, 0.00846752/step Wall: 31446.5, 0.00846752/step, 8.99439 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46176000 1836.8688 10285.3057 6881.4216 84.5399 -67595.4696 -698.5020 0.0000 0.0000 21785.9912 -27419.8445 307.9164 -49205.8357 -27251.4072 310.2316 26.1286 53.5486 311453.2487 -11.1476 -11.2316 PRESSURE: 46176500 -625.287 327.45 -29.4878 327.45 -252.25 197.851 -29.4878 197.851 -165.506 GPRESSURE: 46176500 -617.316 434.131 101.033 180.43 -237.63 206.912 -273.328 222.253 -167.049 PRESSAVG: 46176500 -12.3465 -7.08006 22.2165 -7.08006 -3.68235 -30.2219 22.2165 -30.2219 -6.82899 GPRESSAVG: 46176500 -10.9702 -7.91648 22.8326 -7.02073 -2.38255 -31.6922 22.2974 -29.7691 -6.5628 TIMING: 46176500 CPU: 31450.8, 0.00844587/step Wall: 31450.8, 0.00844586/step, 8.97021 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46176500 1879.3971 10355.4174 6918.3828 83.5279 -67731.4891 -831.9600 0.0000 0.0000 22199.5983 -27127.1256 313.7622 -49326.7239 -26957.3629 310.0811 -347.6806 -340.6649 311348.2681 -7.6193 -6.6385 PRESSURE: 46177000 -154.805 -170.759 79.3332 -170.759 -360.546 248.667 79.3332 248.667 -70.6642 GPRESSURE: 46177000 -91.8097 -212.315 -11.1425 -156.028 -396.051 164.943 69.9753 57.2272 -141.594 PRESSAVG: 46177000 90.2984 -2.37361 -10.4489 -2.37361 -72.6832 24.5525 -10.4489 24.5525 -3.10467 GPRESSAVG: 46177000 89.2019 -2.90293 -10.4683 -2.89633 -72.4465 23.6074 -10.584 24.5911 -3.1878 TIMING: 46177000 CPU: 31455, 0.00851265/step Wall: 31455, 0.00851266/step, 9.03997 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46177000 1853.8133 10374.7691 6848.5550 101.0152 -67574.6050 -687.9568 0.0000 0.0000 21986.4855 -27097.9237 310.7501 -49084.4092 -26925.1652 311.5613 -195.3383 -209.8181 311405.4621 4.8368 4.5225 PRESSURE: 46177500 271.419 -341.647 74.4504 -341.647 -277.446 300.84 74.4504 300.84 379.614 GPRESSURE: 46177500 169.596 -183.391 74.9208 -289.844 -103.507 110.721 20.8363 206.063 490.989 PRESSAVG: 46177500 -46.1996 13.4672 -6.67473 13.4672 12.2589 110.943 -6.67473 110.943 5.72705 GPRESSAVG: 46177500 -47.712 14.2251 -7.41245 13.9672 12.1864 109.143 -4.21115 112.401 6.34439 TIMING: 46177500 CPU: 31459.2, 0.00846777/step Wall: 31459.2, 0.00846777/step, 8.99112 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46177500 1893.5936 10280.9329 6863.3504 94.3218 -67675.0891 -687.4017 0.0000 0.0000 22055.5465 -27174.7455 311.7262 -49230.2920 -26992.3456 311.5504 124.5290 185.6925 311006.0691 -9.4045 -9.7270 LDB: ============= START OF LOAD BALANCING ============== 31461.2 LDB: ============== END OF LOAD BALANCING =============== 31461.2 LDB: =============== DONE WITH MIGRATION ================ 31461.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31461.6 LDB: Largest compute 130 load 0.042691 is 14.2% of average load 0.300191 LDB: Average compute 0.010234 is 3.4% of average load 0.300191 LDB: TIME 31461.6 LOAD: AVG 0.300191 MAX 0.321585 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31461.6 LOAD: AVG 0.300191 MAX 0.321585 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31461.6 LOAD: AVG 0.300191 MAX 0.315836 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31461.6 LDB: =============== DONE WITH MIGRATION ================ 31461.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46178000 -463.182 -176.685 -365.769 -176.685 -44.5627 -131.18 -365.769 -131.18 28.1434 GPRESSURE: 46178000 -478.093 -231.736 -335.16 -227.662 63.2266 -82.0125 -199.881 -31.2181 -39.6336 PRESSAVG: 46178000 1.06465 46.1743 7.96291 46.1743 29.244 79.215 7.96291 79.215 10.9148 GPRESSAVG: 46178000 1.56234 45.5995 7.32493 46.5978 29.9981 80.3894 7.14228 76.7937 9.29328 TIMING: 46178000 CPU: 31463.5, 0.00848268/step Wall: 31463.5, 0.00848268/step, 9.00578 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46178000 1892.9885 10461.8976 6784.5690 78.9666 -67936.4549 -681.6603 0.0000 0.0000 21880.4116 -27519.2820 309.2509 -49399.6936 -27348.4114 310.7433 -159.8671 -151.4999 311190.1568 13.7411 13.6179 PRESSURE: 46178500 -192.842 404.099 -599.617 404.099 48.3055 -7.51333 -599.617 -7.51333 -582.575 GPRESSURE: 46178500 18.1928 398.162 -262.272 430.922 -28.9565 31.1058 -595.266 -59.1568 -628.698 PRESSAVG: 46178500 23.0662 -36.2491 22.7459 -36.2491 10.7096 57.9073 22.7459 57.9073 19.3412 GPRESSAVG: 46178500 21.899 -37.4992 22.4139 -35.4891 10.7336 58.0507 21.2647 60.251 19.7113 TIMING: 46178500 CPU: 31467.7, 0.0084403/step Wall: 31467.7, 0.0084403/step, 8.95961 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46178500 1911.0735 10436.2701 6905.6473 83.6715 -68103.1140 -573.1896 0.0000 0.0000 21893.8577 -27445.7835 309.4410 -49339.6413 -27264.9400 310.3016 -242.3705 -213.1538 310710.4078 17.7057 17.4480 PRESSURE: 46179000 642.658 -129.764 -22.8874 -129.764 -570.305 7.99641 -22.8874 7.99641 102.838 GPRESSURE: 46179000 698.704 -230.799 3.9026 -108.832 -492.708 -126.919 44.3274 128.048 44.0833 PRESSAVG: 46179000 -2.28116 5.48922 27.049 5.48922 35.6017 26.8394 27.049 26.8394 -18.9801 GPRESSAVG: 46179000 -3.07224 7.67036 28.9308 5.1797 37.4505 26.8633 27.8691 24.4954 -18.5187 TIMING: 46179000 CPU: 31471.9, 0.00848563/step Wall: 31471.9, 0.00848564/step, 9.00656 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46179000 1886.1166 10347.2842 6865.4036 83.3435 -68066.7423 -638.7865 0.0000 0.0000 21942.1571 -27581.2239 310.1236 -49523.3809 -27409.7641 309.2887 58.3969 83.3595 309177.3508 4.7802 5.2865 LDB: ============= START OF LOAD BALANCING ============== 31474.8 LDB: ============== END OF LOAD BALANCING =============== 31474.8 LDB: =============== DONE WITH MIGRATION ================ 31474.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31475.1 LDB: Largest compute 1106 load 0.042063 is 14.0% of average load 0.300456 LDB: Average compute 0.010233 is 3.4% of average load 0.300456 LDB: TIME 31475.1 LOAD: AVG 0.300456 MAX 0.323734 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31475.1 LOAD: AVG 0.300456 MAX 0.323734 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31475.1 LOAD: AVG 0.300456 MAX 0.316665 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31475.1 LDB: =============== DONE WITH MIGRATION ================ 31475.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46179500 -69.6443 240.629 -113.984 240.629 -443.814 -209.186 -113.984 -209.186 621.708 GPRESSURE: 46179500 70.597 109.027 -179.319 136.347 -562.152 -210.507 -271.214 -59.3906 636.489 PRESSAVG: 46179500 70.9456 30.1348 45.999 30.1348 2.43646 23.7183 45.999 23.7183 6.75351 GPRESSAVG: 46179500 69.9158 28.5309 46.8922 30.4913 2.41589 23.7602 44.3335 23.2333 7.61764 TIMING: 46179500 CPU: 31476.2, 0.00850543/step Wall: 31476.2, 0.00850543/step, 9.02639 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46179500 1857.7196 10258.6579 6891.1079 71.7895 -68033.4581 -471.1773 0.0000 0.0000 21942.9678 -27482.3926 310.1351 -49425.3604 -27319.0085 309.8362 36.0833 48.3114 310973.2185 26.7119 26.6498 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: 46180000 -4.76023 -77.514 305.888 -77.514 -197.805 126.515 305.888 126.515 17.1916 GPRESSURE: 46180000 -21.1352 -153.89 433.782 -160.569 -281.322 55.4163 68.1773 211.414 71.1444 PRESSAVG: 46180000 89.7476 101.905 -28.6365 101.905 -101.257 17.3675 -28.6365 17.3675 30.7795 GPRESSAVG: 46180000 89.9763 102.661 -29.5698 100.962 -101.578 18.5502 -28.7038 18.9126 31.0102 TIMING: 46180000 CPU: 31480.5, 0.00852339/step Wall: 31480.5, 0.00852339/step, 9.04426 hours remaining, 3875.109375 MB of memory 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 1871.5177 10274.7077 6799.6818 81.9414 -67875.2939 -431.5757 0.0000 0.0000 21874.7546 -27404.2663 309.1710 -49279.0210 -27229.5913 310.2006 -61.7912 -77.1044 312408.9909 6.4232 6.4695 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46180000 PRESSURE: 46180500 90.0144 477.949 736.305 477.949 773.611 -291.667 736.305 -291.667 -208.387 GPRESSURE: 46180500 89.6621 554.256 870.5 530.134 725.817 -244.074 702.455 -0.494841 -184.374 PRESSAVG: 46180500 14.0854 6.1479 -10.0324 6.1479 -58.9899 -7.66002 -10.0324 -7.66002 18.2288 GPRESSAVG: 46180500 16.1748 4.53303 -7.90906 7.97006 -59.4755 -8.57506 -11.8794 -5.28092 17.388 TIMING: 46180500 CPU: 31484.7, 0.00847328/step Wall: 31484.7, 0.00847328/step, 8.98992 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46180500 1839.0900 10322.0661 6840.2084 82.8262 -67959.8513 -525.3406 0.0000 0.0000 21881.0333 -27519.9679 309.2597 -49401.0012 -27349.7372 309.4909 218.4130 210.3683 310689.7959 -8.8919 -8.6376 LDB: ============= START OF LOAD BALANCING ============== 31488.4 LDB: ============== END OF LOAD BALANCING =============== 31488.4 LDB: =============== DONE WITH MIGRATION ================ 31488.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31488.7 LDB: Largest compute 89 load 0.042324 is 14.1% of average load 0.299900 LDB: Average compute 0.010211 is 3.4% of average load 0.299900 LDB: TIME 31488.7 LOAD: AVG 0.2999 MAX 0.330655 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31488.7 LOAD: AVG 0.2999 MAX 0.330655 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31488.7 LOAD: AVG 0.2999 MAX 0.315521 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31488.7 LDB: =============== DONE WITH MIGRATION ================ 31488.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46181000 -459.301 229.609 233.671 229.609 -806.451 -240.676 233.671 -240.676 -72.3335 GPRESSURE: 46181000 -372.876 85.629 259.837 224.493 -786.88 -193.398 204.575 -205.106 -211.348 PRESSAVG: 46181000 -7.05273 13.3883 37.7817 13.3883 -2.13899 -25.9956 37.7817 -25.9956 21.7367 GPRESSAVG: 46181000 -6.8005 13.7603 38.9921 12.4627 -3.72762 -26.8551 36.6872 -27.4871 22.8133 TIMING: 46181000 CPU: 31489, 0.00855355/step Wall: 31489, 0.00855356/step, 9.0739 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46181000 1873.9419 10360.9502 6843.1437 89.6306 -68002.1462 -654.6144 0.0000 0.0000 21930.2683 -27558.8258 309.9556 -49489.0942 -27388.4198 309.1306 -446.0284 -457.0346 311509.2339 4.1817 4.0951 PRESSURE: 46181500 428.717 -272.269 252.933 -272.269 1196.67 -348.51 252.933 -348.51 945.272 GPRESSURE: 46181500 445.091 -249.408 207.786 -243.349 1160.41 -320.509 313.768 -324.431 980.586 PRESSAVG: 46181500 36.74 13.4979 16.6846 13.4979 25.8368 -7.16361 16.6846 -7.16361 -5.30978 GPRESSAVG: 46181500 34.8741 11.3234 13.9877 13.8491 26.6984 -6.81992 17.7273 -9.08698 -5.06853 TIMING: 46181500 CPU: 31493.2, 0.00854646/step Wall: 31493.2, 0.00854646/step, 9.06518 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46181500 1847.7520 10469.2736 6856.8768 95.0397 -68082.4594 -424.8476 0.0000 0.0000 21721.7117 -27516.6531 307.0079 -49238.3649 -27344.9992 308.5823 856.8867 862.0297 309530.0135 19.0890 18.8347 PRESSURE: 46182000 -732.843 -367.411 -498.897 -367.411 -69.1786 173.304 -498.897 173.304 159.567 GPRESSURE: 46182000 -571.213 -286.094 -475.494 -242.042 -181.771 -26.9228 -323.497 76.6662 149.361 PRESSAVG: 46182000 -41.7576 -32.0498 -8.84106 -32.0498 5.38168 5.38572 -8.84106 5.38572 -8.83982 GPRESSAVG: 46182000 -40.8244 -28.2408 -6.66555 -33.8418 3.74246 3.93171 -7.37281 6.60723 -11.1185 TIMING: 46182000 CPU: 31497.5, 0.00855028/step Wall: 31497.5, 0.00855028/step, 9.06804 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46182000 1858.3347 10351.4770 6856.2838 85.4124 -67691.6868 -653.7622 0.0000 0.0000 22067.4575 -27126.4836 311.8946 -49193.9412 -26952.1612 310.4989 -214.1513 -201.2079 311715.5441 -15.0719 -16.0668 LDB: ============= START OF LOAD BALANCING ============== 31502.1 LDB: ============== END OF LOAD BALANCING =============== 31502.1 LDB: =============== DONE WITH MIGRATION ================ 31502.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31502.4 LDB: Largest compute 2970 load 0.042468 is 14.1% of average load 0.300813 LDB: Average compute 0.010234 is 3.4% of average load 0.300813 LDB: TIME 31502.4 LOAD: AVG 0.300813 MAX 0.326409 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31502.4 LOAD: AVG 0.300813 MAX 0.326409 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31502.4 LOAD: AVG 0.300813 MAX 0.317233 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31502.4 LDB: =============== DONE WITH MIGRATION ================ 31502.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46182500 -140.922 -515.431 405.375 -515.431 -159.919 145.084 405.375 145.084 696.577 GPRESSURE: 46182500 -138.613 -393.684 394.283 -551.518 -130.811 161.984 386.795 303.766 781.265 PRESSAVG: 46182500 5.61759 -34.9707 26.4442 -34.9707 -56.4828 -10.1251 26.4442 -10.1251 -13.3548 GPRESSAVG: 46182500 3.95078 -35.2629 25.4465 -35.6897 -58.6373 -10.5388 23.5778 -12.8722 -12.7314 TIMING: 46182500 CPU: 31501.8, 0.00858225/step Wall: 31501.8, 0.00858225/step, 9.10076 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46182500 1867.9560 10291.0174 6798.8074 92.4818 -67321.1703 -749.8122 0.0000 0.0000 21903.4831 -27117.2369 309.5770 -49020.7200 -26946.3983 311.0710 131.9119 170.6136 311873.8682 -21.4067 -22.4727 PRESSURE: 46183000 -132.71 257.084 174.81 257.084 -215.646 294.853 174.81 294.853 -387.313 GPRESSURE: 46183000 -87.5261 289.19 406.117 210.046 -361.493 424.761 203.921 289.97 -279.357 PRESSAVG: 46183000 -22.3128 -7.52981 46.5459 -7.52981 7.46077 33.1003 46.5459 33.1003 -36.6576 GPRESSAVG: 46183000 -22.2774 -6.11641 46.0209 -6.75887 6.57275 33.5019 50.007 35.3392 -35.8067 TIMING: 46183000 CPU: 31506.1, 0.00848917/step Wall: 31506.1, 0.00848917/step, 9.00088 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46183000 1868.7689 10343.0270 6850.2437 70.7921 -67500.1417 -659.3482 0.0000 0.0000 22046.7371 -26979.9212 311.6017 -49026.6583 -26808.9155 311.0439 -245.2230 -242.7919 311737.0473 -17.1699 -17.1704 PRESSURE: 46183500 -295.925 112.156 411.059 112.156 -142.55 46.2246 411.059 46.2246 116.368 GPRESSURE: 46183500 -258.055 128.619 481.876 142.381 -215.386 125.18 90.1995 -79.478 220.896 PRESSAVG: 46183500 37.0941 -15.9329 -9.76052 -15.9329 -51.4044 12.6929 -9.76052 12.6929 1.49153 GPRESSAVG: 46183500 37.8757 -15.6568 -10.3363 -16.9204 -51.4821 10.2751 -8.0165 13.0961 3.14149 TIMING: 46183500 CPU: 31510.3, 0.00849489/step Wall: 31510.3, 0.00849489/step, 9.00576 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46183500 1811.9235 10410.4863 6845.2178 97.5744 -67667.4283 -552.9551 0.0000 0.0000 22139.0577 -26916.1237 312.9065 -49055.1814 -26736.6913 311.9534 -107.3693 -84.1814 311546.1062 -4.2729 -3.4883 LDB: ============= START OF LOAD BALANCING ============== 31515.7 LDB: ============== END OF LOAD BALANCING =============== 31515.7 LDB: =============== DONE WITH MIGRATION ================ 31515.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31516 LDB: Largest compute 1106 load 0.043483 is 14.5% of average load 0.300463 LDB: Average compute 0.010242 is 3.4% of average load 0.300463 LDB: TIME 31516 LOAD: AVG 0.300463 MAX 0.331504 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31516 LOAD: AVG 0.300463 MAX 0.331504 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31516 LOAD: AVG 0.300463 MAX 0.316826 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31516 LDB: =============== DONE WITH MIGRATION ================ 31516 Info: useSync: 1 useProxySync: 0 PRESSURE: 46184000 379.22 -247.178 393.148 -247.178 548.852 -214.881 393.148 -214.881 -451.547 GPRESSURE: 46184000 381.53 -187.349 363.281 -136.743 556.971 -38.6094 311.594 -465.558 -353.589 PRESSAVG: 46184000 -9.18075 2.24973 -18.1704 2.24973 -21.1124 -42.5177 -18.1704 -42.5177 15.6155 GPRESSAVG: 46184000 -8.83612 0.387734 -18.4235 3.41204 -19.8782 -42.7329 -19.0701 -41.5034 15.8704 TIMING: 46184000 CPU: 31514.6, 0.00853421/step Wall: 31514.6, 0.00853422/step, 9.04627 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46184000 1876.1355 10408.7515 6804.1571 86.1040 -67595.7039 -635.7511 0.0000 0.0000 22086.2218 -26970.0852 312.1598 -49056.3070 -26803.6001 311.9379 158.8418 194.9707 311357.4423 -4.8926 -4.2813 PRESSURE: 46184500 397.478 -93.6487 -33.166 -93.6487 -84.4506 -18.9266 -33.166 -18.9266 773.766 GPRESSURE: 46184500 486.676 -56.171 -128.671 189.432 -186.147 21.238 67.4777 -72.0017 783.637 PRESSAVG: 46184500 94.8379 44.8814 -15.4229 44.8814 -116.124 -78.4584 -15.4229 -78.4584 13.9024 GPRESSAVG: 46184500 93.5428 44.7332 -15.9846 42.7879 -116.567 -79.647 -16.2968 -78.6022 15.7266 TIMING: 46184500 CPU: 31518.8, 0.00842903/step Wall: 31518.8, 0.00842903/step, 8.9336 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46184500 1825.3829 10439.8499 6840.0117 80.6141 -67482.1689 -746.4810 0.0000 0.0000 21964.3162 -27078.4750 310.4368 -49042.7912 -26912.0879 311.4962 362.2643 361.3886 311319.3821 -2.4613 -2.4325 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 192.175 299.161 267.971 299.161 -466.288 25.1884 267.971 25.1884 -123.624 GPRESSURE: 46185000 197.967 45.2084 251.243 177.542 -370.78 -165.789 143.963 203.555 -124.021 PRESSAVG: 46185000 46.6984 10.7218 9.35263 10.7218 24.4805 -13.4518 9.35263 -13.4518 0.708551 GPRESSAVG: 46185000 48.2075 9.9029 9.69073 11.4083 25.11 -13.5272 7.06789 -13.7906 -0.529423 TIMING: 46185000 CPU: 31523, 0.00847446/step Wall: 31523, 0.00847446/step, 8.98057 hours remaining, 3875.109375 MB of memory 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 1912.9009 10304.0856 6856.0201 75.6185 -67956.7943 -530.1499 0.0000 0.0000 22017.1110 -27321.2081 311.1830 -49338.3192 -27152.3422 310.6503 -132.5792 -98.9447 309947.6662 23.9625 24.2627 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46185000 PRESSURE: 46185500 28.763 -113.93 -158.87 -113.93 -515.273 -15.3819 -158.87 -15.3819 -633.818 GPRESSURE: 46185500 -13.7623 -207.02 -182.717 14.8834 -456.737 64.3863 -372.042 30.4411 -606.913 PRESSAVG: 46185500 -7.26187 -19.5556 47.2575 -19.5556 68.7804 10.6569 47.2575 10.6569 2.4381 GPRESSAVG: 46185500 -8.33645 -19.165 49.6499 -17.2104 69.4084 9.29349 46.7259 10.6302 2.71476 TIMING: 46185500 CPU: 31527.3, 0.0085202/step Wall: 31527.3, 0.0085202/step, 9.02786 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46185500 1835.6367 10298.9351 6844.3504 86.8850 -67550.0423 -825.9962 0.0000 0.0000 22033.8627 -27276.3686 311.4197 -49310.2313 -27099.6005 311.0814 -373.4426 -359.1375 311058.5561 21.3189 21.2622 LDB: ============= START OF LOAD BALANCING ============== 31529.3 LDB: ============== END OF LOAD BALANCING =============== 31529.3 LDB: =============== DONE WITH MIGRATION ================ 31529.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31529.6 LDB: Largest compute 278 load 0.041305 is 13.8% of average load 0.299394 LDB: Average compute 0.010227 is 3.4% of average load 0.299394 LDB: TIME 31529.6 LOAD: AVG 0.299394 MAX 0.32831 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31529.6 LOAD: AVG 0.299394 MAX 0.32831 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31529.6 LOAD: AVG 0.299394 MAX 0.315524 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31529.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 31529.6 PRESSURE: 46186000 -525.718 167.564 -119.688 167.564 124.877 -21.8412 -119.688 -21.8412 -298.752 GPRESSURE: 46186000 -450.166 159.321 -184.157 4.68191 70.5543 -133.745 90.8859 342.171 -258.927 PRESSAVG: 46186000 -15.2055 43.0293 31.5713 43.0293 46.9287 -6.90361 31.5713 -6.90361 -14.521 GPRESSAVG: 46186000 -15.8066 42.2267 30.4105 40.7835 48.3871 -6.8731 30.496 -7.70442 -15.0247 TIMING: 46186000 CPU: 31531.5, 0.00852272/step Wall: 31531.5, 0.00852272/step, 9.02935 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46186000 1876.9299 10386.1677 6835.3167 81.4568 -67519.8246 -810.1635 0.0000 0.0000 21899.9566 -27250.1605 309.5272 -49150.1171 -27082.2364 310.6138 -233.1976 -212.8461 310516.2840 5.7341 5.8519 PRESSURE: 46186500 616.743 281.647 335.512 281.647 393.141 80.6703 335.512 80.6703 -162.347 GPRESSURE: 46186500 538.524 175.961 408.734 403.571 491.569 -34.2118 179.984 251.06 -29.6632 PRESSAVG: 46186500 -29.6843 31.3538 58.4252 31.3538 -19.0054 14.0764 58.4252 14.0764 -16.3566 GPRESSAVG: 46186500 -29.7257 32.2097 59.4468 32.5968 -19.3487 10.4188 58.1249 14.9854 -17.6084 TIMING: 46186500 CPU: 31535.8, 0.00850708/step Wall: 31535.8, 0.00850708/step, 9.0116 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46186500 1862.0416 10241.3729 6847.6241 87.1718 -67937.3691 -637.1820 0.0000 0.0000 21983.8349 -27552.5058 310.7127 -49536.3408 -27375.2247 309.2955 282.5122 333.4768 309872.3156 -21.6821 -22.2276 PRESSURE: 46187000 -195.322 -140.582 105.04 -140.582 101.634 -177.484 105.04 -177.484 322.271 GPRESSURE: 46187000 -146.802 -230.591 -48.3086 -196.333 210.725 -154.297 246.305 -173.482 320.685 PRESSAVG: 46187000 10.2018 -5.27373 11.261 -5.27373 -16.4545 -23.9935 11.261 -23.9935 -16.6919 GPRESSAVG: 46187000 9.48883 -4.62187 9.98723 -5.76974 -16.2118 -22.6843 9.36849 -24.9891 -16.5173 TIMING: 46187000 CPU: 31540, 0.00849169/step Wall: 31540, 0.00849169/step, 8.99412 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46187000 1843.1002 10384.5901 6804.6529 74.7228 -68078.2515 -535.7696 0.0000 0.0000 21721.8037 -27785.1515 307.0092 -49506.9551 -27616.2291 308.5108 76.1941 128.2026 309296.1632 -7.6482 -7.7468 LDB: ============= START OF LOAD BALANCING ============== 31542.9 LDB: ============== END OF LOAD BALANCING =============== 31542.9 LDB: =============== DONE WITH MIGRATION ================ 31542.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31543.2 LDB: Largest compute 1532 load 0.043504 is 14.5% of average load 0.300106 LDB: Average compute 0.010261 is 3.4% of average load 0.300106 LDB: TIME 31543.2 LOAD: AVG 0.300106 MAX 0.323453 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31543.2 LOAD: AVG 0.300106 MAX 0.323453 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31543.2 LOAD: AVG 0.300106 MAX 0.31659 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31543.2 LDB: =============== DONE WITH MIGRATION ================ 31543.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46187500 152.398 365.951 348.719 365.951 -214.467 -467.093 348.719 -467.093 -98.884 GPRESSURE: 46187500 36.0419 272.135 93.1407 25.2344 -55.724 -280.357 415.951 -306.598 -74.9368 PRESSAVG: 46187500 42.1751 -24.959 25.8898 -24.959 -52.809 11.234 25.8898 11.234 1.01905 GPRESSAVG: 46187500 42.804 -25.0958 26.215 -26.0594 -51.1751 13.4047 26.7652 9.89766 1.40002 TIMING: 46187500 CPU: 31544.3, 0.00849804/step Wall: 31544.3, 0.00849804/step, 8.99966 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46187500 1860.7068 10276.1237 6876.1266 84.3949 -67759.1006 -662.5747 0.0000 0.0000 21841.0514 -27483.2718 308.6946 -49324.3232 -27304.0630 308.2031 -53.6511 -31.5396 312255.5245 -3.2049 -2.3237 PRESSURE: 46188000 -52.7183 -38.9016 -171 -38.9016 -87.4553 399.375 -171 399.375 37.0048 GPRESSURE: 46188000 75.6789 75.6 -108.147 -317.578 -128.297 195.999 -261.838 373.487 -30.8901 PRESSAVG: 46188000 44.9021 -13.85 -37.9569 -13.85 -21.2155 -4.62009 -37.9569 -4.62009 7.32945 GPRESSAVG: 46188000 43.7463 -11.9432 -36.8786 -14.1249 -22.9297 -5.57978 -36.8831 -5.13311 9.48385 TIMING: 46188000 CPU: 31548.5, 0.00845928/step Wall: 31548.5, 0.00845928/step, 8.95743 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46188000 1911.9505 10312.0680 6844.6528 76.6232 -67854.5268 -621.5328 0.0000 0.0000 21882.2490 -27448.5161 309.2769 -49330.7652 -27278.4728 309.2665 -34.3896 -27.8360 310387.2473 10.3387 10.1002 PRESSURE: 46188500 -14.6061 -416.021 39.9482 -416.021 -207.826 212.457 39.9482 212.457 260.487 GPRESSURE: 46188500 -192.362 -393.174 140.247 -287.008 -152.269 171.891 50.8656 363.548 416.095 PRESSAVG: 46188500 31.2847 0.523172 -22.3964 0.523172 -30.8424 -20.7735 -22.3964 -20.7735 1.30618 GPRESSAVG: 46188500 31.6688 1.18238 -22.3154 -0.442466 -33.2138 -20.725 -21.0043 -18.468 0.0512574 TIMING: 46188500 CPU: 31552.8, 0.0085081/step Wall: 31552.8, 0.0085081/step, 9.00795 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46188500 1899.4791 10475.4978 6891.3200 85.5646 -68021.0988 -543.9214 0.0000 0.0000 21782.9479 -27430.2107 307.8734 -49213.1586 -27266.0383 309.2461 12.6847 23.8215 311499.4465 0.5828 -0.4979 LDB: ============= START OF LOAD BALANCING ============== 31556.5 LDB: ============== END OF LOAD BALANCING =============== 31556.5 LDB: =============== DONE WITH MIGRATION ================ 31556.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31556.8 LDB: Largest compute 89 load 0.042488 is 14.1% of average load 0.300893 LDB: Average compute 0.010275 is 3.4% of average load 0.300893 LDB: TIME 31556.8 LOAD: AVG 0.300893 MAX 0.330434 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31556.8 LOAD: AVG 0.300893 MAX 0.330434 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31556.8 LOAD: AVG 0.300893 MAX 0.317212 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31556.8 LDB: =============== DONE WITH MIGRATION ================ 31556.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46189000 -55.0847 95.0763 -366.928 95.0763 -366.247 176.461 -366.928 176.461 -42.7474 GPRESSURE: 46189000 -23.3499 162.285 -318.064 144.689 -294.416 150.658 -232.8 212.033 -91.1024 PRESSAVG: 46189000 66.0229 -8.77505 58.4655 -8.77505 -42.0345 -24.697 58.4655 -24.697 -25.0434 GPRESSAVG: 46189000 63.5854 -7.66158 58.4371 -9.41058 -40.9083 -25.7191 57.6471 -25.0642 -25.4403 TIMING: 46189000 CPU: 31557.1, 0.00854976/step Wall: 31557.1, 0.00854976/step, 9.05087 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46189000 1874.5141 10302.8423 6865.9968 86.7283 -68014.9516 -600.3720 0.0000 0.0000 21843.5676 -27641.6744 308.7302 -49485.2420 -27477.0122 308.8192 -154.6930 -136.2893 309404.4847 -0.3517 -0.9210 PRESSURE: 46189500 44.186 113.352 -42.3807 113.352 -512.96 187.703 -42.3807 187.703 -182.867 GPRESSURE: 46189500 230.252 214.878 59.4629 -65.5454 -515.347 200.706 -116.377 1.54496 -168.983 PRESSAVG: 46189500 62.7124 33.7613 -32.9001 33.7613 -56.9908 -45.4363 -32.9001 -45.4363 13.3614 GPRESSAVG: 46189500 64.2333 35.025 -31.8395 33.4676 -57.7815 -44.5577 -32.3783 -45.7609 14.0755 TIMING: 46189500 CPU: 31561.3, 0.00856417/step Wall: 31561.3, 0.00856417/step, 9.06494 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46189500 1859.4827 10320.5393 6822.1395 83.1888 -67880.3308 -657.2814 0.0000 0.0000 21998.0872 -27454.1747 310.9141 -49452.2619 -27289.2229 309.7285 -217.2137 -151.3590 310287.0729 6.3610 6.8424 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 427.345 130.12 91.8197 130.12 24.1299 -270.747 91.8197 -270.747 -257.395 GPRESSURE: 46190000 318.13 109.477 106.651 177.566 56.572 -221.399 -261.503 -303.281 -128.852 PRESSAVG: 46190000 75.9018 -7.52512 -40.2109 -7.52512 -53.535 -25.8913 -40.2109 -25.8913 37.6407 GPRESSAVG: 46190000 75.8427 -5.38643 -42.0269 -7.47597 -55.3889 -28.2844 -40.3811 -23.5517 35.1941 TIMING: 46190000 CPU: 31565.6, 0.00847319/step Wall: 31565.6, 0.00847319/step, 8.96746 hours remaining, 3875.109375 MB of memory 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 1912.1131 10195.1260 6874.3286 81.5012 -67874.9568 -488.4645 0.0000 0.0000 21980.7768 -27319.5754 310.6694 -49300.3523 -27151.9893 309.9701 64.6934 81.9499 310394.8927 20.0025 18.5493 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46190000 LDB: ============= START OF LOAD BALANCING ============== 31570.1 LDB: ============== END OF LOAD BALANCING =============== 31570.1 LDB: =============== DONE WITH MIGRATION ================ 31570.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31570.4 LDB: Largest compute 1106 load 0.044098 is 14.7% of average load 0.300750 LDB: Average compute 0.010246 is 3.4% of average load 0.300750 LDB: TIME 31570.4 LOAD: AVG 0.30075 MAX 0.326117 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31570.4 LOAD: AVG 0.30075 MAX 0.326117 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31570.4 LOAD: AVG 0.30075 MAX 0.317239 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31570.4 LDB: =============== DONE WITH MIGRATION ================ 31570.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46190500 81.9098 92.4477 -2.97767 92.4477 -326.711 130.277 -2.97767 130.277 -507.294 GPRESSURE: 46190500 -47.7174 39.8966 7.19083 22.8239 32.147 216.266 38.3662 209.834 -611.03 PRESSAVG: 46190500 40.4416 -21.201 -30.6711 -21.201 -27.7544 -40.8095 -30.6711 -40.8095 10.1964 GPRESSAVG: 46190500 42.0335 -23.9163 -31.4574 -20.8051 -25.2496 -40.0817 -31.7256 -41.4394 10.7228 TIMING: 46190500 CPU: 31569.8, 0.00846971/step Wall: 31569.8, 0.00846971/step, 8.9626 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46190500 1900.4075 10374.5124 6866.6346 93.3267 -67697.9579 -782.2027 0.0000 0.0000 21703.2269 -27542.0525 306.7466 -49245.2794 -27376.7299 309.2730 -250.6983 -208.8669 310608.4961 7.6279 9.1689 PRESSURE: 46191000 103.7 38.435 -0.99209 38.435 76.3459 -290.503 -0.99209 -290.503 -362.63 GPRESSURE: 46191000 314.259 -35.9697 -75.9918 11.3583 -2.29077 -361.705 67.1199 -313.063 -431.864 PRESSAVG: 46191000 71.5815 33.9404 -29.5784 33.9404 -75.6869 -20.9052 -29.5784 -20.9052 -16.6233 GPRESSAVG: 46191000 72.8114 34.1419 -28.5821 35.6816 -77.2159 -18.9667 -30.243 -20.9426 -15.9585 TIMING: 46191000 CPU: 31574, 0.00841172/step Wall: 31574, 0.00841172/step, 8.90007 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46191000 1900.1623 10377.1928 6891.1588 78.5092 -67400.5584 -974.2832 0.0000 0.0000 21842.2342 -27285.5842 308.7113 -49127.8184 -27114.7248 309.4998 -60.8612 -39.9653 310544.9090 -6.9096 -6.7877 PRESSURE: 46191500 -90.0521 93.2119 335.718 93.2119 -85.1084 -15.5231 335.718 -15.5231 -318.924 GPRESSURE: 46191500 -147.121 182.521 333.541 74.5839 31.2937 -91.3702 325.757 4.10862 -322.369 PRESSAVG: 46191500 66.3143 -1.46203 27.5711 -1.46203 -72.7842 -0.477175 27.5711 -0.477175 20.8928 GPRESSAVG: 46191500 66.4036 0.637751 29.8464 -2.0069 -73.9582 0.666211 28.7796 0.840912 19.7528 TIMING: 46191500 CPU: 31578.2, 0.00847074/step Wall: 31578.2, 0.00847074/step, 8.96133 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46191500 1900.6815 10441.0104 6893.9130 91.9761 -67992.0046 -551.2207 0.0000 0.0000 21896.0022 -27319.6420 309.4713 -49215.6442 -27148.9405 309.5446 -164.6949 -146.0655 310259.2235 4.8076 4.0660 LDB: ============= START OF LOAD BALANCING ============== 31583.6 LDB: ============== END OF LOAD BALANCING =============== 31583.6 LDB: =============== DONE WITH MIGRATION ================ 31583.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31583.9 LDB: Largest compute 1106 load 0.042003 is 14.0% of average load 0.299959 LDB: Average compute 0.010235 is 3.4% of average load 0.299959 LDB: TIME 31583.9 LOAD: AVG 0.299959 MAX 0.324368 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31583.9 LOAD: AVG 0.299959 MAX 0.324368 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31583.9 LOAD: AVG 0.299959 MAX 0.316458 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31583.9 LDB: =============== DONE WITH MIGRATION ================ 31583.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46192000 -47.4677 -23.3006 856.794 -23.3006 -369.374 -187.266 856.794 -187.266 25.7842 GPRESSURE: 46192000 -42.7246 37.7426 787.939 -47.7768 -261.078 -8.94832 736.116 -229.409 -91.5827 PRESSAVG: 46192000 27.3427 -19.5187 68.2672 -19.5187 -34.2732 -34.6286 68.2672 -34.6286 -4.20069 GPRESSAVG: 46192000 25.7609 -18.5913 68.5603 -19.3378 -34.4095 -34.8114 69.9751 -35.0684 -2.82619 TIMING: 46192000 CPU: 31582.5, 0.00846295/step Wall: 31582.5, 0.00846295/step, 8.95192 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46192000 1839.4294 10283.0999 6848.5422 85.7992 -67730.1611 -696.0357 0.0000 0.0000 22174.5459 -27194.7802 313.4081 -49369.3262 -27018.3425 310.0639 -130.3525 -131.7952 310163.5889 -3.7104 -3.8249 PRESSURE: 46192500 -352.519 -216.267 13.622 -216.267 -18.8659 -186.462 13.622 -186.462 634.913 GPRESSURE: 46192500 -166.364 -245.683 -23.7525 -416.685 -30.1778 -210.204 32.8001 -99.0277 530.924 PRESSAVG: 46192500 -12.0101 36.1544 -6.52938 36.1544 -17.8428 -81.8808 -6.52938 -81.8808 -41.5514 GPRESSAVG: 46192500 -9.81853 36.6996 -5.77057 35.7971 -17.6649 -82.6947 -8.48107 -81.505 -40.8455 TIMING: 46192500 CPU: 31586.7, 0.00845233/step Wall: 31586.7, 0.00845233/step, 8.93952 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46192500 1823.3021 10354.9277 6898.2161 93.5763 -67917.6755 -566.3958 0.0000 0.0000 21922.0809 -27391.9682 309.8399 -49314.0491 -27218.6254 310.3173 87.8426 111.4605 309603.1793 -23.8014 -22.7763 PRESSURE: 46193000 215.14 86.4908 8.48624 86.4908 -194.017 -49.4387 8.48624 -49.4387 182.989 GPRESSURE: 46193000 115.031 -15.8846 -107.608 30.2564 17.3499 -166.649 -84.7768 -160.388 110.063 PRESSAVG: 46193000 48.7303 -8.47962 -39.5984 -8.47962 -6.21934 -45.8059 -39.5984 -45.8059 9.00506 GPRESSAVG: 46193000 48.3496 -9.40516 -39.5117 -7.16094 -5.96168 -46.3214 -40.0975 -47.1279 11.2445 TIMING: 46193000 CPU: 31590.9, 0.00844634/step Wall: 31590.9, 0.00844634/step, 8.932 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46193000 1832.9956 10435.3629 6809.9248 89.0991 -67925.1442 -655.4863 0.0000 0.0000 21910.2858 -27502.9623 309.6731 -49413.2480 -27328.0758 309.8014 68.0372 80.8147 309215.0359 17.1720 17.8775 PRESSURE: 46193500 -373.072 -104.923 -267.253 -104.923 482.329 12.0013 -267.253 12.0013 -411.765 GPRESSURE: 46193500 -373.703 -238.689 -333.747 -134.959 459.334 202.623 -327.502 -113.946 -367.573 PRESSAVG: 46193500 39.3066 -23.9617 -107.438 -23.9617 -1.8135 -79.4096 -107.438 -79.4096 36.5208 GPRESSAVG: 46193500 39.5794 -23.8518 -106.656 -24.5909 -1.99555 -79.4856 -108.154 -78.868 36.186 TIMING: 46193500 CPU: 31595.2, 0.00850052/step Wall: 31595.2, 0.00850052/step, 8.98812 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46193500 1850.9166 10408.8282 6865.9488 88.4796 -68042.2134 -659.2880 0.0000 0.0000 21887.0595 -27600.2687 309.3449 -49487.3282 -27415.3463 308.9682 -100.8361 -93.9806 310796.0535 24.6713 24.5899 LDB: ============= START OF LOAD BALANCING ============== 31597.2 LDB: ============== END OF LOAD BALANCING =============== 31597.2 LDB: =============== DONE WITH MIGRATION ================ 31597.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31597.5 LDB: Largest compute 1458 load 0.043317 is 14.5% of average load 0.299058 LDB: Average compute 0.010242 is 3.4% of average load 0.299058 LDB: TIME 31597.5 LOAD: AVG 0.299058 MAX 0.325411 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31597.5 LOAD: AVG 0.299058 MAX 0.325411 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31597.5 LOAD: AVG 0.299058 MAX 0.315255 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31597.5 LDB: =============== DONE WITH MIGRATION ================ 31597.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46194000 -416.634 176.2 -26.602 176.2 -125.7 149.395 -26.602 149.395 -452.054 GPRESSURE: 46194000 -391.218 150.275 -69.7547 16.2355 -34.3127 310.928 32.8998 58.1207 -471.519 PRESSAVG: 46194000 60.4721 8.13033 -16.7766 8.13033 -97.4885 -19.8433 -16.7766 -19.8433 -22.7642 GPRESSAVG: 46194000 62.8031 9.36188 -16.8695 7.44791 -95.0727 -21.195 -16.2199 -21.4214 -22.3415 TIMING: 46194000 CPU: 31599.4, 0.00846523/step Wall: 31599.4, 0.00846523/step, 8.94962 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46194000 1902.0245 10384.9334 6852.6888 81.8167 -67711.9981 -710.0825 0.0000 0.0000 21859.3340 -27341.2832 308.9530 -49200.6171 -27171.9259 310.5726 -331.4624 -299.0165 310176.0530 -19.9269 -18.2037 PRESSURE: 46194500 342.206 61.8909 -93.9573 61.8909 458.95 527.576 -93.9573 527.576 -152.04 GPRESSURE: 46194500 338.089 144.275 -196.128 164.358 411.496 418.362 32.0368 336.642 -134.259 PRESSAVG: 46194500 48.408 6.34618 -4.69748 6.34618 -31.1298 27.6843 -4.69748 27.6843 12.8132 GPRESSAVG: 46194500 48.2427 7.5681 -5.67085 7.90774 -30.96 26.9189 -3.93733 28.8519 11.3763 TIMING: 46194500 CPU: 31603.7, 0.00848888/step Wall: 31603.7, 0.00848888/step, 8.97346 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46194500 1841.8955 10396.0281 6890.6314 82.2070 -67819.4481 -615.4155 0.0000 0.0000 21929.2801 -27294.8214 309.9416 -49224.1015 -27117.8408 310.4091 216.3722 205.1091 311753.3021 10.0304 9.5530 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 -543.663 355.826 114.667 355.826 -297.857 143.528 114.667 143.528 -167.827 GPRESSURE: 46195000 -692.436 104.251 122.326 237.446 -112.395 -50.3281 226.402 304.461 -238.163 PRESSAVG: 46195000 9.57515 -0.511235 38.3563 -0.511235 26.4301 -54.1463 38.3563 -54.1463 7.20816 GPRESSAVG: 46195000 10.0066 -0.0238047 37.1251 -1.0951 26.5672 -55.1405 38.3827 -52.3007 6.0243 TIMING: 46195000 CPU: 31607.9, 0.00842702/step Wall: 31607.9, 0.00842702/step, 8.90689 hours remaining, 3875.109375 MB of memory 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 1817.3553 10378.4337 6872.4396 92.0704 -67756.6737 -697.8906 0.0000 0.0000 21887.8138 -27406.4514 309.3555 -49294.2652 -27242.5378 310.2690 -336.4492 -347.6646 309621.1593 14.4045 14.1994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46195000 LDB: ============= START OF LOAD BALANCING ============== 31610.7 LDB: ============== END OF LOAD BALANCING =============== 31610.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 31610.7 LDB: ============= START OF LOAD BALANCING ============== 31611 LDB: Largest compute 1106 load 0.041487 is 13.7% of average load 0.301901 LDB: Average compute 0.010259 is 3.4% of average load 0.301901 LDB: TIME 31611 LOAD: AVG 0.301901 MAX 0.326265 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31611 LOAD: AVG 0.301901 MAX 0.326265 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31611 LOAD: AVG 0.301901 MAX 0.317759 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31611 LDB: =============== DONE WITH MIGRATION ================ 31611 Info: useSync: 1 useProxySync: 0 PRESSURE: 46195500 -320.48 -182.203 142.065 -182.203 418.542 172.66 142.065 172.66 -150.015 GPRESSURE: 46195500 -326.499 -67.8483 205.364 -228.878 337.905 157.003 273.274 181.583 -14.6555 PRESSAVG: 46195500 18.1912 -2.92039 70.8856 -2.92039 27.2696 -7.84315 70.8856 -7.84315 -1.5407 GPRESSAVG: 46195500 20.5407 -2.2091 72.1668 -2.0598 25.1755 -5.66021 71.762 -10.0403 -0.910948 TIMING: 46195500 CPU: 31612.1, 0.0084478/step Wall: 31612.1, 0.0084478/step, 8.92769 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46195500 1866.4987 10327.9579 6875.7380 84.2263 -67941.7603 -545.9306 0.0000 0.0000 21971.8968 -27361.3731 310.5439 -49333.2700 -27186.0237 308.0551 -17.3180 -1.0833 310636.0091 14.6400 14.9351 PRESSURE: 46196000 -298.316 63.2504 288.714 63.2504 -370.929 96.4247 288.714 96.4247 -763.745 GPRESSURE: 46196000 -281.073 170.374 273.377 -152.998 -352.335 10.7913 112.52 -78.6981 -744.932 PRESSAVG: 46196000 -60.0369 -14.475 8.47619 -14.475 -18.0243 -47.9841 8.47619 -47.9841 -1.98862 GPRESSAVG: 46196000 -59.669 -14.1522 8.94453 -16.1542 -16.5268 -51.4848 8.57864 -46.6829 -0.680193 TIMING: 46196000 CPU: 31616.3, 0.00843573/step Wall: 31616.3, 0.00843573/step, 8.91375 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46196000 1912.9592 10275.6658 6874.6094 90.9703 -67744.7844 -818.4169 0.0000 0.0000 21719.0689 -27689.9277 306.9705 -49408.9966 -27523.7758 309.3218 -477.6636 -459.4468 311199.7595 -26.6833 -25.6254 PRESSURE: 46196500 319.761 266.738 -126.567 266.738 320.009 205.498 -126.567 205.498 102.954 GPRESSURE: 46196500 410.104 365.515 43.4406 337.596 277.131 69.9044 97.721 258.845 74.516 PRESSAVG: 46196500 1.92173 -7.95717 114.765 -7.95717 0.726671 -84.578 114.765 -84.578 16.3747 GPRESSAVG: 46196500 3.42393 -8.00804 112.971 -6.59527 -2.16384 -83.5417 118.577 -83.4567 16.4684 TIMING: 46196500 CPU: 31620.5, 0.0084556/step Wall: 31620.5, 0.0084556/step, 8.93357 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46196500 1819.1747 10353.9067 6855.0225 83.1902 -67569.5177 -721.0823 0.0000 0.0000 21872.4309 -27306.8750 309.1381 -49179.3059 -27136.3277 309.3071 247.5746 253.9170 311307.1845 6.3410 5.9095 LDB: ============= START OF LOAD BALANCING ============== 31624.2 LDB: ============== END OF LOAD BALANCING =============== 31624.2 LDB: =============== DONE WITH MIGRATION ================ 31624.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31624.5 LDB: Largest compute 1194 load 0.041916 is 13.9% of average load 0.300884 LDB: Average compute 0.010239 is 3.4% of average load 0.300884 LDB: TIME 31624.5 LOAD: AVG 0.300884 MAX 0.323995 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31624.5 LOAD: AVG 0.300884 MAX 0.323995 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31624.5 LOAD: AVG 0.300884 MAX 0.317302 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31624.5 LDB: =============== DONE WITH MIGRATION ================ 31624.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46197000 -135.952 -111.593 206.546 -111.593 -495.254 -280.894 206.546 -280.894 343.176 GPRESSURE: 46197000 -29.4399 -144.985 333.673 -325.532 -522.489 -403.019 68.0545 -327.231 342.667 PRESSAVG: 46197000 4.81285 -4.47822 -1.69818 -4.47822 10.2514 8.29001 -1.69818 8.29001 1.46715 GPRESSAVG: 46197000 4.42499 -5.93171 0.396159 -2.74769 8.6075 8.10589 -3.7448 7.00923 2.31908 TIMING: 46197000 CPU: 31624.8, 0.00845045/step Wall: 31624.8, 0.00845045/step, 8.92697 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46197000 1828.0553 10258.4855 6880.5086 80.3541 -67517.9823 -745.4950 0.0000 0.0000 21789.7623 -27426.3115 307.9697 -49216.0738 -27241.6816 310.5197 -96.0101 -69.7539 311376.8637 5.5105 5.1172 PRESSURE: 46197500 291.735 -168.088 2.39288 -168.088 180.402 -474.086 2.39288 -474.086 532.441 GPRESSURE: 46197500 349.5 -138.464 11.1504 -354.101 373.357 -445.63 290.863 -545.993 316.733 PRESSAVG: 46197500 2.88563 11.5219 -17.4386 11.5219 -13.3789 11.277 -17.4386 11.277 8.54662 GPRESSAVG: 46197500 3.352 13.178 -19.653 9.8421 -12.5905 11.01 -15.3138 11.6818 9.3829 TIMING: 46197500 CPU: 31629, 0.00844184/step Wall: 31629, 0.00844184/step, 8.91669 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46197500 1836.9079 10348.3836 6870.1782 76.1132 -67511.6059 -489.0866 0.0000 0.0000 21912.9606 -26956.1489 309.7109 -48869.1095 -26783.4601 311.4090 334.8592 346.5297 312335.2051 -0.6489 0.0481 PRESSURE: 46198000 315.442 165.968 -17.9346 165.968 177.787 41.1954 -17.9346 41.1954 533.96 GPRESSURE: 46198000 399.952 139.812 -96.9796 -10.7749 192.34 -31.0886 -117.766 189.932 519.541 PRESSAVG: 46198000 -11.2698 -15.2778 -2.21205 -15.2778 -46.449 8.27947 -2.21205 8.27947 30.0996 GPRESSAVG: 46198000 -10.4735 -14.9536 -0.424345 -15.8998 -46.5495 6.0659 -5.12009 7.36435 28.9388 TIMING: 46198000 CPU: 31633.2, 0.00844739/step Wall: 31633.2, 0.00844739/step, 8.92138 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46198000 1887.9194 10275.0653 6872.2945 85.3964 -67693.2026 -530.4126 0.0000 0.0000 21978.9537 -27123.9859 310.6437 -49102.9396 -26955.2823 311.5748 342.3966 370.6110 310759.0051 -9.2064 -9.3614 LDB: ============= START OF LOAD BALANCING ============== 31637.7 LDB: ============== END OF LOAD BALANCING =============== 31637.7 LDB: =============== DONE WITH MIGRATION ================ 31637.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31638.1 LDB: Largest compute 98 load 0.041447 is 13.7% of average load 0.301966 LDB: Average compute 0.010234 is 3.4% of average load 0.301966 LDB: TIME 31638.1 LOAD: AVG 0.301966 MAX 0.329645 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31638.1 LOAD: AVG 0.301966 MAX 0.329645 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31638.1 LOAD: AVG 0.301966 MAX 0.318552 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31638.1 LDB: =============== DONE WITH MIGRATION ================ 31638.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46198500 263.399 69.3365 28.7306 69.3365 -259.022 -149.5 28.7306 -149.5 -149.791 GPRESSURE: 46198500 268.589 -13.1796 162.671 25.284 -89.7214 -164.797 -236.843 -236.438 -259.35 PRESSAVG: 46198500 1.66693 48.6286 -41.9625 48.6286 10.0614 35.4805 -41.9625 35.4805 12.7163 GPRESSAVG: 46198500 -0.55639 49.5126 -41.6593 48.1454 11.9874 35.1724 -42.0688 35.6106 12.8823 TIMING: 46198500 CPU: 31637.5, 0.00855325/step Wall: 31637.5, 0.00855325/step, 9.03199 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46198500 1870.2224 10313.4962 6867.5624 82.7091 -67708.3512 -657.0345 0.0000 0.0000 22045.0973 -27186.2984 311.5785 -49231.3956 -27011.1578 310.3768 -48.4713 -26.8276 310506.2089 8.1482 8.1044 PRESSURE: 46199000 23.5846 -30.7249 44.9386 -30.7249 -165.856 266.536 44.9386 266.536 -28.365 GPRESSURE: 46199000 125.118 -82.8076 128.47 -5.34136 -250.112 195.865 58.5371 98.6079 -26.5 PRESSAVG: 46199000 30.1845 15.1992 12.2802 15.1992 -36.8846 33.3914 12.2802 33.3914 -19.4287 GPRESSAVG: 46199000 31.3382 16.6235 14.9114 16.1124 -36.4285 33.3131 11.5453 34.0692 -19.7358 TIMING: 46199000 CPU: 31641.8, 0.00853234/step Wall: 31641.8, 0.00853234/step, 9.00872 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46199000 1915.2359 10294.7205 6831.1595 80.6937 -67743.3777 -426.8541 0.0000 0.0000 21844.4962 -27203.9259 308.7433 -49048.4222 -27032.4749 310.5228 -56.8788 -50.4978 311113.0467 -8.7096 -8.2753 PRESSURE: 46199500 -141.385 41.518 -143.437 41.518 144.302 322.362 -143.437 322.362 -557.67 GPRESSURE: 46199500 -180.851 34.497 -24.2351 -118.023 296.331 262.318 -34.9614 166.745 -553.391 PRESSAVG: 46199500 11.2394 1.51002 1.06768 1.51002 3.18486 20.566 1.06768 20.566 16.1569 GPRESSAVG: 46199500 10.1774 2.68552 1.84967 -0.536921 2.4412 19.2539 1.82595 18.5505 15.6776 TIMING: 46199500 CPU: 31646, 0.00851232/step Wall: 31646, 0.00851232/step, 8.98641 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46199500 1800.4426 10360.4520 6901.1512 79.5538 -67590.4070 -687.4531 0.0000 0.0000 22052.7330 -27083.5274 311.6864 -49136.2604 -26907.4611 310.6466 -184.9176 -145.9703 311403.2983 10.1937 9.4321 LDB: ============= START OF LOAD BALANCING ============== 31651.4 LDB: ============== END OF LOAD BALANCING =============== 31651.4 LDB: =============== DONE WITH MIGRATION ================ 31651.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31651.7 LDB: Largest compute 2942 load 0.040808 is 13.6% of average load 0.300336 LDB: Average compute 0.010250 is 3.4% of average load 0.300336 LDB: TIME 31651.7 LOAD: AVG 0.300336 MAX 0.333829 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31651.7 LOAD: AVG 0.300336 MAX 0.333829 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31651.7 LOAD: AVG 0.300336 MAX 0.316668 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31651.8 LDB: =============== DONE WITH MIGRATION ================ 31651.8 Info: useSync: 1 useProxySync: 0 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 -393.865 118.948 506.095 118.948 321.253 -36.4426 506.095 -36.4426 -150.358 GPRESSURE: 46200000 -482.097 37.7702 458.787 252.648 472.003 -77.8416 490.398 -17.5277 -219.404 PRESSAVG: 46200000 -27.254 38.741 10.3289 38.741 32.4356 -13.5431 10.3289 -13.5431 -38.0802 GPRESSAVG: 46200000 -29.1517 34.8839 7.45118 40.5745 30.5212 -14.947 11.2931 -10.8734 -39.0534 TIMING: 46200000 CPU: 31650.3, 0.00858607/step Wall: 31650.3, 0.00858607/step, 9.06307 hours remaining, 3875.109375 MB of memory 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 1899.7271 10312.8838 6877.4790 69.9095 -67554.0299 -809.5605 0.0000 0.0000 22078.5467 -27125.0443 312.0513 -49203.5910 -26949.8225 311.1412 -74.3236 -76.4993 311187.2354 -10.9662 -12.5613 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46200000 PRESSURE: 46200500 -363.381 44.6341 255.385 44.6341 -524.117 -162.786 255.385 -162.786 -95.0218 GPRESSURE: 46200500 -500.126 91.2531 386.87 84.9509 -98.9679 -174.988 38.4694 -37.9956 -215.961 PRESSAVG: 46200500 -25.9388 -2.49462 2.98488 -2.49462 28.1901 -37.0454 2.98488 -37.0454 7.30883 GPRESSAVG: 46200500 -26.9678 -2.71255 2.55734 -1.15365 27.6436 -35.1713 3.70928 -36.268 5.96545 TIMING: 46200500 CPU: 31654.5, 0.00844062/step Wall: 31654.5, 0.00844062/step, 8.90837 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46200500 1879.9756 10329.1766 6885.1406 78.5515 -67530.5031 -852.2003 0.0000 0.0000 21916.7927 -27293.0663 309.7651 -49209.8590 -27116.7798 309.8912 -327.5066 -271.6849 311472.1847 3.1867 2.2137 PRESSURE: 46201000 169.99 96.341 -79.4416 96.341 1007.03 158.397 -79.4416 158.397 -27.8768 GPRESSURE: 46201000 293.312 101.623 70.3279 194.638 872.274 135.627 -118.798 144.468 38.6452 PRESSAVG: 46201000 -57.6291 -37.4831 -13.2805 -37.4831 45.7067 -21.6108 -13.2805 -21.6108 6.99513 GPRESSAVG: 46201000 -58.0018 -37.2902 -13.7383 -37.2754 43.4092 -21.9024 -12.2569 -22.436 6.88945 TIMING: 46201000 CPU: 31658.7, 0.00843713/step Wall: 31658.7, 0.00843713/step, 8.90352 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46201000 1849.9873 10369.1762 6904.3445 78.3870 -68264.7015 -479.7006 0.0000 0.0000 21909.8689 -27632.6381 309.6672 -49542.5070 -27470.7131 308.9144 383.0481 401.4103 309340.7850 -1.6424 -2.5677 PRESSURE: 46201500 -64.0401 -5.99843 201.161 -5.99843 -156.811 197.695 201.161 197.695 -783.113 GPRESSURE: 46201500 -43.0152 -174.497 163.008 136.636 -161.161 218.181 305.568 360.654 -745.559 PRESSAVG: 46201500 9.82351 -15.6288 75.4164 -15.6288 25.0157 52.815 75.4164 52.815 12.0284 GPRESSAVG: 46201500 11.1731 -17.427 76.0798 -16.7337 23.3063 53.0384 75.2416 52.6072 12.4731 TIMING: 46201500 CPU: 31663, 0.00849301/step Wall: 31663, 0.00849301/step, 8.96131 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46201500 1882.3401 10328.7487 6913.6411 102.1504 -67763.7766 -752.2383 0.0000 0.0000 21892.3274 -27396.8073 309.4193 -49289.1347 -27239.2148 309.0769 -334.6546 -316.5786 310306.1419 15.6225 15.6508 LDB: ============= START OF LOAD BALANCING ============== 31665 LDB: ============== END OF LOAD BALANCING =============== 31665 LDB: =============== DONE WITH MIGRATION ================ 31665 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31665.3 LDB: Largest compute 1114 load 0.043457 is 14.5% of average load 0.300364 LDB: Average compute 0.010245 is 3.4% of average load 0.300364 LDB: TIME 31665.3 LOAD: AVG 0.300364 MAX 0.325566 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31665.3 LOAD: AVG 0.300364 MAX 0.325566 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31665.3 LOAD: AVG 0.300364 MAX 0.316517 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31665.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 31665.3 PRESSURE: 46202000 216.383 136.4 183.435 136.4 -175.967 -200.808 183.435 -200.808 408.002 GPRESSURE: 46202000 173.365 180.559 292.455 162.602 -144.387 -107.905 255.819 -275.338 470.362 PRESSAVG: 46202000 2.95652 28.3242 58.1767 28.3242 43.6023 -28.6322 58.1767 -28.6322 24.6711 GPRESSAVG: 46202000 1.7875 27.8186 58.821 29.727 44.6234 -25.8081 59.4733 -28.6439 23.9544 TIMING: 46202000 CPU: 31667.2, 0.00850644/step Wall: 31667.2, 0.00850644/step, 8.97429 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46202000 1871.4171 10277.3424 6866.2072 83.7216 -67830.6382 -628.4396 0.0000 0.0000 21773.9116 -27586.4780 307.7457 -49360.3895 -27416.0102 308.9324 149.4725 166.4464 311253.7899 23.7433 23.4551 PRESSURE: 46202500 90.0688 236.919 152.891 236.919 -326.236 -174.14 152.891 -174.14 216.489 GPRESSURE: 46202500 115.806 161.73 120.567 233.537 -77.5866 -16.7038 104.444 -76.244 23.2911 PRESSAVG: 46202500 20.9385 90.4106 15.7854 90.4106 -21.8788 17.1287 15.7854 17.1287 11.601 GPRESSAVG: 46202500 23.2017 90.5838 15.9525 89.9295 -22.249 13.7893 13.8024 19.9482 11.9947 TIMING: 46202500 CPU: 31671.5, 0.00843897/step Wall: 31671.5, 0.00843897/step, 8.90194 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46202500 1855.6099 10378.7037 6861.3101 82.8624 -68252.2063 -358.5395 0.0000 0.0000 21971.4128 -27460.8469 310.5371 -49432.2597 -27286.7844 309.0914 -6.5591 20.5035 311217.4748 3.5536 4.3158 PRESSURE: 46203000 -211.695 289.081 -203.985 289.081 -692.957 382.41 -203.985 382.41 -158.476 GPRESSURE: 46203000 -195.036 244.662 -172.83 225.614 -760.008 251.603 -190.684 171.879 -123.817 PRESSAVG: 46203000 -17.0953 36.133 -68.301 36.133 26.8675 13.8261 -68.301 13.8261 10.6391 GPRESSAVG: 46203000 -16.8865 37.2581 -68.5763 35.8993 25.4977 15.8886 -71.4975 13.3573 11.6549 TIMING: 46203000 CPU: 31675.7, 0.00846403/step Wall: 31675.7, 0.00846403/step, 8.9272 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46203000 1925.8516 10411.1001 6934.7878 87.2223 -67737.5073 -753.5781 0.0000 0.0000 21910.5004 -27221.6233 309.6762 -49132.1237 -27052.8481 311.2257 -354.3758 -359.6204 310637.4189 6.8038 6.7554 LDB: ============= START OF LOAD BALANCING ============== 31678.5 LDB: ============== END OF LOAD BALANCING =============== 31678.5 LDB: =============== DONE WITH MIGRATION ================ 31678.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31678.9 LDB: Largest compute 1282 load 0.041576 is 13.8% of average load 0.300568 LDB: Average compute 0.010248 is 3.4% of average load 0.300568 LDB: TIME 31678.9 LOAD: AVG 0.300568 MAX 0.327901 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31678.9 LOAD: AVG 0.300568 MAX 0.327901 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31678.9 LOAD: AVG 0.300568 MAX 0.317077 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31678.9 LDB: =============== DONE WITH MIGRATION ================ 31678.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46203500 33.0033 160.455 -16.9642 160.455 -424.328 472.499 -16.9642 472.499 492.205 GPRESSURE: 46203500 108.795 -22.7862 -17.3396 22.0173 -347.494 504.779 84.2522 392.411 292.413 PRESSAVG: 46203500 -69.8802 -29.5671 14.2953 -29.5671 23.1979 -7.80222 14.2953 -7.80222 24.1333 GPRESSAVG: 46203500 -71.273 -29.3898 12.2103 -29.2346 24.396 -6.44838 16.589 -6.14336 25.9286 TIMING: 46203500 CPU: 31680, 0.00853597/step Wall: 31680, 0.00853597/step, 9.00189 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46203500 1832.8882 10329.3265 6857.8417 73.9855 -67512.9035 -918.2943 0.0000 0.0000 22006.3036 -27330.8521 311.0302 -49337.1558 -27156.9586 310.8338 33.6267 17.9048 309740.4295 -7.5163 -6.9828 PRESSURE: 46204000 70.1662 -163.934 332.19 -163.934 -426.425 224.863 332.19 224.863 9.67525 GPRESSURE: 46204000 61.6821 -182.645 435.281 -201.24 -430.673 108.873 246.177 457.326 99.4684 PRESSAVG: 46204000 -43.7951 -57.0079 -36.337 -57.0079 43.4449 4.48662 -36.337 4.48662 3.28386 GPRESSAVG: 46204000 -44.2462 -54.4342 -36.5571 -56.6981 42.5742 5.77729 -33.6036 3.91662 5.94579 TIMING: 46204000 CPU: 31684.2, 0.00847644/step Wall: 31684.2, 0.00847644/step, 8.93794 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46204000 1846.2339 10343.1326 6874.7414 71.3082 -67706.4068 -802.2840 0.0000 0.0000 22013.5246 -27359.7501 311.1323 -49373.2747 -27183.0281 310.2471 -115.5279 -89.8410 309562.9177 0.9779 1.4246 PRESSURE: 46204500 243.643 -470.079 38.1285 -470.079 684.776 401.227 38.1285 401.227 161.793 GPRESSURE: 46204500 219.39 -259.033 -110.414 -219.475 870.685 402.615 -75.8533 546.82 64.0828 PRESSAVG: 46204500 32.4059 -81.8023 20.8403 -81.8023 -58.2109 91.0776 20.8403 91.0776 -10.4274 GPRESSAVG: 46204500 32.2054 -83.4151 21.3332 -81.6297 -57.3922 89.7868 18.7323 91.3276 -11.4987 TIMING: 46204500 CPU: 31688.4, 0.00844138/step Wall: 31688.4, 0.00844138/step, 8.8998 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46204500 1867.0775 10430.5247 6919.5176 82.8002 -67846.8732 -587.1671 0.0000 0.0000 22066.9071 -27067.2131 311.8868 -49134.1203 -26903.3200 310.9157 363.4041 384.7192 310053.5868 -12.0774 -12.2285 LDB: ============= START OF LOAD BALANCING ============== 31692.1 LDB: ============== END OF LOAD BALANCING =============== 31692.1 LDB: =============== DONE WITH MIGRATION ================ 31692.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31692.4 LDB: Largest compute 1114 load 0.040887 is 13.6% of average load 0.300148 LDB: Average compute 0.010243 is 3.4% of average load 0.300148 LDB: TIME 31692.4 LOAD: AVG 0.300148 MAX 0.320325 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31692.4 LOAD: AVG 0.300148 MAX 0.320325 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31692.4 LOAD: AVG 0.300148 MAX 0.31657 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31692.4 LDB: =============== DONE WITH MIGRATION ================ 31692.4 Info: useSync: 1 useProxySync: 0 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 -322.557 96.3095 141.449 96.3095 -154.989 173.85 141.449 173.85 -115.319 GPRESSURE: 46205000 -268.078 -103.67 52.862 164.735 -142.198 239.009 171.698 397.461 -145.269 PRESSAVG: 46205000 -12.7186 -65.9105 28.5172 -65.9105 9.59855 2.44265 28.5172 2.44265 -35.7002 GPRESSAVG: 46205000 -12.0068 -66.7293 28.9665 -65.027 6.12018 2.20206 30.001 1.58179 -37.2455 TIMING: 46205000 CPU: 31692.7, 0.00849601/step Wall: 31692.7, 0.00849601/step, 8.95621 hours remaining, 3875.109375 MB of memory 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 1852.4365 10315.8858 6880.0731 87.2386 -67841.6796 -680.6460 0.0000 0.0000 22134.2406 -27252.4510 312.8384 -49386.6916 -27082.2190 310.9595 -197.6215 -185.1815 310977.4578 -12.9401 -14.3774 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46205000 PRESSURE: 46205500 803.238 -104.893 -62.9969 -104.893 -22.9552 618.867 -62.9969 618.867 -1110.26 GPRESSURE: 46205500 734.686 -255.433 -161.385 15.0024 27.1251 352.541 -80.8276 396.139 -1049.3 PRESSAVG: 46205500 34.2439 -26.5364 -14.9558 -26.5364 -8.99051 33.291 -14.9558 33.291 6.42873 GPRESSAVG: 46205500 33.5659 -26.0848 -14.2136 -27.9888 -8.01619 30.503 -13.4943 33.141 7.16539 TIMING: 46205500 CPU: 31696.9, 0.00839142/step Wall: 31696.9, 0.00839142/step, 8.84479 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46205500 1868.8350 10331.3242 6846.9256 80.1653 -67627.0386 -802.2422 0.0000 0.0000 21860.3004 -27441.7302 308.9667 -49302.0306 -27267.6273 310.3944 -109.9926 -95.8311 310991.8573 10.5607 10.9050 PRESSURE: 46206000 -229.788 118.257 13.3178 118.257 323.461 -190.203 13.3178 -190.203 -462.472 GPRESSURE: 46206000 59.9616 66.2605 131.102 134.206 184.864 -208.263 -167.329 -62.0745 -545.332 PRESSAVG: 46206000 27.7034 36.6817 -0.379145 36.6817 -31.2101 89.2234 -0.379145 89.2234 9.38629 GPRESSAVG: 46206000 26.2597 36.2793 -1.39269 39.1856 -32.6432 91.0694 -1.62384 89.916 10.6668 TIMING: 46206000 CPU: 31701.1, 0.00845598/step Wall: 31701.1, 0.00845598/step, 8.91167 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46206000 1857.6361 10337.9988 6909.8222 86.4641 -67933.5895 -660.7164 0.0000 0.0000 21907.1727 -27495.2119 309.6291 -49402.3846 -27317.9720 309.8511 -122.9333 -100.1689 309939.9001 1.9599 1.4278 LDB: ============= START OF LOAD BALANCING ============== 31705.6 LDB: ============== END OF LOAD BALANCING =============== 31705.6 LDB: =============== DONE WITH MIGRATION ================ 31705.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31705.9 LDB: Largest compute 1106 load 0.042349 is 14.1% of average load 0.301390 LDB: Average compute 0.010259 is 3.4% of average load 0.301390 LDB: TIME 31705.9 LOAD: AVG 0.30139 MAX 0.324827 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31706 LOAD: AVG 0.30139 MAX 0.324827 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31706 LOAD: AVG 0.30139 MAX 0.317386 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31706 LDB: =============== DONE WITH MIGRATION ================ 31706 Info: useSync: 1 useProxySync: 0 PRESSURE: 46206500 5.9195 575.076 -110.375 575.076 -132.706 -159.521 -110.375 -159.521 -268.277 GPRESSURE: 46206500 76.5269 777.637 -227.821 239.84 -75.6594 59.0076 -71.4032 59.5518 -253.065 PRESSAVG: 46206500 34.1941 89.9616 8.83588 89.9616 25.6435 37.9397 8.83588 37.9397 -10.4949 GPRESSAVG: 46206500 35.5825 91.663 9.7622 87.9673 26.7368 40.079 6.19808 38.0625 -9.99456 TIMING: 46206500 CPU: 31705.3, 0.00850707/step Wall: 31705.3, 0.00850707/step, 8.96433 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46206500 1856.6568 10398.1602 6878.6120 97.0872 -67914.8408 -662.8187 0.0000 0.0000 21946.0006 -27401.1428 310.1779 -49347.1434 -27230.4058 309.2483 -131.6878 -84.0657 309750.7881 16.4476 17.4416 PRESSURE: 46207000 -150.721 316.755 212.874 316.755 -972.721 -139.574 212.874 -139.574 461.724 GPRESSURE: 46207000 -173.175 129.193 108.276 636.628 -762.624 -15.0924 111.196 -166.023 322.914 PRESSAVG: 46207000 -4.10837 32.0568 23.9192 32.0568 27.3365 48.9314 23.9192 48.9314 36.5438 GPRESSAVG: 46207000 -5.27151 31.6076 25.0943 32.3927 28.354 48.1287 23.1445 46.7967 37.1831 TIMING: 46207000 CPU: 31709.6, 0.0085369/step Wall: 31709.6, 0.0085369/step, 8.99457 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46207000 1897.4357 10391.5516 6824.6759 79.7034 -67978.0838 -627.7947 0.0000 0.0000 22052.4616 -27360.0502 311.6826 -49412.5118 -27189.8751 310.2622 -220.5727 -204.2950 311217.5875 19.9240 20.0885 PRESSURE: 46207500 110.975 -136.109 -48.5915 -136.109 -403.704 -193.832 -48.5915 -193.832 -591.841 GPRESSURE: 46207500 179.28 -242.897 49.8901 -157.139 -421.45 -168.013 -219.034 -90.8786 -513.892 PRESSAVG: 46207500 -24.0833 44.1102 12.6449 44.1102 71.7323 -14.0262 12.6449 -14.0262 18.5662 GPRESSAVG: 46207500 -24.2318 44.0341 11.9779 44.9947 71.2069 -15.179 13.9197 -13.8539 19.3125 TIMING: 46207500 CPU: 31713.8, 0.00845387/step Wall: 31713.8, 0.00845387/step, 8.90591 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46207500 1845.0735 10446.1734 6785.7564 78.6667 -67788.7435 -642.2844 0.0000 0.0000 21920.9543 -27354.4036 309.8239 -49275.3578 -27180.9920 310.6921 -294.8568 -252.0206 309921.9486 22.0717 22.0959 LDB: ============= START OF LOAD BALANCING ============== 31719.2 LDB: ============== END OF LOAD BALANCING =============== 31719.2 LDB: =============== DONE WITH MIGRATION ================ 31719.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31719.5 LDB: Largest compute 145 load 0.041644 is 13.8% of average load 0.302101 LDB: Average compute 0.010277 is 3.4% of average load 0.302101 LDB: TIME 31719.5 LOAD: AVG 0.302101 MAX 0.324244 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31719.5 LOAD: AVG 0.302101 MAX 0.324244 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31719.5 LOAD: AVG 0.302101 MAX 0.31848 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31719.5 LDB: =============== DONE WITH MIGRATION ================ 31719.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46208000 -57.1879 -225.389 -368.71 -225.389 308.794 -18.2872 -368.71 -18.2872 831.977 GPRESSURE: 46208000 -78.935 -283.121 -413.273 -170.031 343.333 -38.7977 -321.469 70.7753 828.108 PRESSAVG: 46208000 55.4458 -37.6772 -28.0204 -37.6772 -19.3196 72.5056 -28.0204 72.5056 -25.8279 GPRESSAVG: 46208000 56.2671 -37.1821 -28.5578 -36.9959 -19.6093 73.0992 -28.4122 69.0818 -25.9951 TIMING: 46208000 CPU: 31718.1, 0.00847176/step Wall: 31718.1, 0.00847176/step, 8.92358 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46208000 1880.7345 10324.1161 6865.7347 91.5054 -67873.4615 -560.5719 0.0000 0.0000 21720.8453 -27551.0974 306.9956 -49271.9427 -27380.4540 309.8496 361.1942 364.1688 309223.6781 3.4328 3.5542 PRESSURE: 46208500 -289.047 -0.923288 204.556 -0.923288 -200.424 29.1425 204.556 29.1425 52.0645 GPRESSURE: 46208500 -130.974 -189.046 197.903 -45.7072 -188.856 168.007 63.6494 73.7772 -65.2006 PRESSAVG: 46208500 35.5259 -85.7422 42.7107 -85.7422 -26.6564 52.8563 42.7107 52.8563 11.8501 GPRESSAVG: 46208500 34.6992 -84.9886 43.9812 -88.262 -25.9835 53.0453 42.1425 52.9378 13.4034 TIMING: 46208500 CPU: 31722.3, 0.00849784/step Wall: 31722.3, 0.00849783/step, 8.94987 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46208500 1869.2510 10301.5477 6883.6731 88.6950 -67739.6736 -706.7554 0.0000 0.0000 21826.7225 -27476.5396 308.4921 -49303.2622 -27313.2778 308.5906 -145.8022 -128.3434 310820.6327 6.9066 7.3730 PRESSURE: 46209000 -262.485 -99.3986 -35.6816 -99.3986 -344.053 11.7243 -35.6816 11.7243 -95.1945 GPRESSURE: 46209000 -303.611 -50.3373 167.962 16.9219 -302.744 -34.55 -66.398 10.2359 -74.7744 PRESSAVG: 46209000 -13.2212 -0.216778 76.1934 -0.216778 -49.9094 37.776 76.1934 37.776 -14.5121 GPRESSAVG: 46209000 -13.2988 -0.776575 73.8366 2.6144 -50.2427 35.8404 77.9878 39.3133 -13.8396 TIMING: 46209000 CPU: 31726.6, 0.0084772/step Wall: 31726.6, 0.00847721/step, 8.92697 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46209000 1876.9220 10383.1191 6839.3634 77.8439 -67599.6860 -852.8929 0.0000 0.0000 21836.4683 -27438.8621 308.6298 -49275.3303 -27280.7506 308.8869 -233.9108 -227.0432 310174.6336 -25.8809 -25.7937 PRESSURE: 46209500 -113.661 165.541 239.919 165.541 80.801 145.611 239.919 145.611 -145.839 GPRESSURE: 46209500 -215.974 202.205 146.663 264.236 220.496 48.182 240.396 209.162 -111.637 PRESSAVG: 46209500 -57.9498 -5.82799 41.2488 -5.82799 41.3687 -13.4298 41.2488 -13.4298 10.1904 GPRESSAVG: 46209500 -57.0028 -7.01703 43.3803 -6.10843 40.2808 -13.7263 40.9273 -16.7111 10.0066 TIMING: 46209500 CPU: 31730.8, 0.00844785/step Wall: 31730.8, 0.00844785/step, 8.89488 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46209500 1844.1951 10297.4855 6871.2593 84.5665 -68052.8233 -507.4864 0.0000 0.0000 22008.8648 -27453.9384 311.0664 -49462.8033 -27275.3214 309.2199 -59.5664 -35.7048 310451.5542 -2.1303 -2.2385 LDB: ============= START OF LOAD BALANCING ============== 31732.8 LDB: ============== END OF LOAD BALANCING =============== 31732.8 LDB: =============== DONE WITH MIGRATION ================ 31732.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31733.1 LDB: Largest compute 145 load 0.042530 is 14.1% of average load 0.300598 LDB: Average compute 0.010235 is 3.4% of average load 0.300598 LDB: TIME 31733.1 LOAD: AVG 0.300598 MAX 0.324465 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31733.1 LOAD: AVG 0.300598 MAX 0.324465 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31733.1 LOAD: AVG 0.300598 MAX 0.317023 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31733.1 LDB: =============== DONE WITH MIGRATION ================ 31733.1 Info: useSync: 1 useProxySync: 0 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 223.667 -15.1041 -185.359 -15.1041 -76.5098 103.591 -185.359 103.591 238.847 GPRESSURE: 46210000 119.384 156.888 -318.342 -53.1903 145.725 53.2055 -173.338 -71.7627 207.917 PRESSAVG: 46210000 -86.2865 -11.8372 -60.1819 -11.8372 53.9215 28.9603 -60.1819 28.9603 -10.3455 GPRESSAVG: 46210000 -85.5577 -9.74399 -61.1776 -14.6657 51.2665 29.2565 -57.6742 30.3149 -10.2295 TIMING: 46210000 CPU: 31735, 0.00846845/step Wall: 31735, 0.00846845/step, 8.91539 hours remaining, 3875.109375 MB of memory 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 1880.7410 10287.4964 6891.1193 90.4108 -67908.6093 -594.6554 0.0000 0.0000 21748.1359 -27605.3611 307.3814 -49353.4971 -27441.2668 308.9863 128.6683 157.6751 310011.7145 -14.2368 -14.8402 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46210000 PRESSURE: 46210500 325.751 -263.627 210.205 -263.627 165.543 402.728 210.205 402.728 460.856 GPRESSURE: 46210500 373.87 -151.144 270.973 -295.787 61.3796 275.556 169.557 335.712 526.609 PRESSAVG: 46210500 -26.907 12.6665 -41.0959 12.6665 45.9732 79.2642 -41.0959 79.2642 4.22673 GPRESSAVG: 46210500 -25.8884 13.3468 -41.7262 15.0706 43.07 78.6308 -42.8128 79.6463 4.81912 TIMING: 46210500 CPU: 31739.2, 0.00845195/step Wall: 31739.2, 0.00845195/step, 8.89685 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46210500 1839.3976 10304.4342 6848.3279 88.9791 -67767.9936 -725.6370 0.0000 0.0000 21904.1778 -27508.3140 309.5868 -49412.4918 -27337.9418 309.4818 317.3834 320.6196 310354.6556 7.7643 7.3336 PRESSURE: 46211000 359.997 -219.261 231.209 -219.261 34.044 10.6006 231.209 10.6006 227.796 GPRESSURE: 46211000 462.825 -314.884 239.219 -87.0785 146.11 -128.986 245.621 -92.4757 115.694 PRESSAVG: 46211000 -6.12039 26.162 -10.4189 26.162 -3.30418 4.14995 -10.4189 4.14995 -2.72543 GPRESSAVG: 46211000 -6.74282 25.4608 -8.84841 27.3892 -3.65913 2.65324 -11.1907 4.6686 -3.06649 TIMING: 46211000 CPU: 31743.5, 0.00850085/step Wall: 31743.5, 0.00850085/step, 8.94715 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46211000 1909.7348 10304.5289 6874.8639 87.1571 -67731.5122 -805.9133 0.0000 0.0000 21876.9034 -27484.2374 309.2013 -49361.1408 -27311.1824 309.3416 207.2790 241.5429 309965.5786 -4.0500 -4.4895 LDB: ============= START OF LOAD BALANCING ============== 31746.3 LDB: ============== END OF LOAD BALANCING =============== 31746.3 LDB: =============== DONE WITH MIGRATION ================ 31746.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31746.7 LDB: Largest compute 388 load 0.041693 is 13.9% of average load 0.301033 LDB: Average compute 0.010265 is 3.4% of average load 0.301033 LDB: TIME 31746.7 LOAD: AVG 0.301033 MAX 0.331593 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31746.7 LOAD: AVG 0.301033 MAX 0.331593 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31746.7 LOAD: AVG 0.301033 MAX 0.317138 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31746.7 LDB: =============== DONE WITH MIGRATION ================ 31746.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46211500 -75.1183 451.455 -110.473 451.455 -626.358 -139.356 -110.473 -139.356 220.463 GPRESSURE: 46211500 -227.006 500.957 -348.431 387.519 -476.239 -174.727 -149.006 -225.132 196.492 PRESSAVG: 46211500 98.6922 -2.34502 0.184749 -2.34502 -103.841 -16.1983 0.184749 -16.1983 -15.0098 GPRESSAVG: 46211500 98.1755 -2.06735 2.53834 -4.64074 -102.609 -16.5995 1.60173 -17.5426 -15.7959 TIMING: 46211500 CPU: 31747.7, 0.00849588/step Wall: 31747.7, 0.00849588/step, 8.94073 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46211500 1878.4853 10251.9479 6869.7725 91.7919 -67687.6905 -616.5112 0.0000 0.0000 21676.9029 -27535.3012 306.3746 -49212.2042 -27363.0075 309.0613 -160.3377 -168.9175 310827.6335 -6.7194 -6.7430 PRESSURE: 46212000 18.1732 -36.9925 231.449 -36.9925 -20.8028 -258.549 231.449 -258.549 227.967 GPRESSURE: 46212000 68.5528 -126.116 217.653 109.735 117.048 -172.087 119.28 -190.399 102.479 PRESSAVG: 46212000 106.893 9.57253 -35.5943 9.57253 -82.1762 7.12459 -35.5943 7.12459 -11.0253 GPRESSAVG: 46212000 105.931 10.1985 -37.9375 10.2828 -79.821 6.4508 -36.3558 7.435 -10.8708 TIMING: 46212000 CPU: 31752, 0.00841408/step Wall: 31752, 0.00841409/step, 8.85349 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46212000 1876.2719 10320.9541 6842.2658 79.0327 -67797.2295 -653.6696 0.0000 0.0000 21900.4508 -27431.9238 309.5341 -49332.3746 -27269.5420 309.4958 75.1125 96.0268 310092.9308 4.5639 5.0797 PRESSURE: 46212500 107.868 98.5624 -202.422 98.5624 177.356 49.3953 -202.422 49.3953 -43.7658 GPRESSURE: 46212500 102.068 140.731 -13.1006 186.448 19.2964 82.0381 -320.203 54.1703 121.798 PRESSAVG: 46212500 28.8272 16.2109 -14.2814 16.2109 -14.1391 -9.66554 -14.2814 -9.66554 26.1389 GPRESSAVG: 46212500 29.3914 16.9496 -13.3796 16.4069 -15.9338 -10.4898 -14.7059 -8.08579 25.2661 TIMING: 46212500 CPU: 31756.2, 0.00845476/step Wall: 31756.2, 0.00845476/step, 8.89512 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46212500 1855.6315 10264.9714 6882.6819 91.6788 -67626.4054 -686.3740 0.0000 0.0000 21667.8636 -27549.9523 306.2468 -49217.8158 -27393.5734 308.3954 80.4863 81.0543 309399.7052 13.6090 12.9079 LDB: ============= START OF LOAD BALANCING ============== 31759.9 LDB: ============== END OF LOAD BALANCING =============== 31759.9 LDB: =============== DONE WITH MIGRATION ================ 31759.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31760.2 LDB: Largest compute 3196 load 0.041984 is 14.0% of average load 0.300420 LDB: Average compute 0.010267 is 3.4% of average load 0.300420 LDB: TIME 31760.2 LOAD: AVG 0.30042 MAX 0.323629 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31760.2 LOAD: AVG 0.30042 MAX 0.323629 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31760.2 LOAD: AVG 0.30042 MAX 0.316916 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31760.2 LDB: =============== DONE WITH MIGRATION ================ 31760.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46213000 -482.406 -37.4399 262.046 -37.4399 4.03743 72.3856 262.046 72.3856 37.3146 GPRESSURE: 46213000 -466.02 8.02974 242.456 -202.472 -5.16526 -81.0493 15.3023 418.747 78.1696 PRESSAVG: 46213000 82.5167 -21.5938 -16.0864 -21.5938 -78.6363 30.9492 -16.0864 30.9492 -0.621764 GPRESSAVG: 46213000 82.1973 -21.1142 -19.894 -23.0303 -79.2338 31.3195 -16.4634 31.0235 -0.421721 TIMING: 46213000 CPU: 31760.4, 0.00852079/step Wall: 31760.4, 0.00852079/step, 8.96339 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46213000 1865.4510 10268.2434 6883.7839 77.5055 -67761.0273 -775.5802 0.0000 0.0000 21822.4770 -27619.1467 308.4321 -49441.6237 -27444.6235 307.5884 -147.0180 -131.0052 309412.2519 1.0862 0.8473 PRESSURE: 46213500 -166.6 439.016 228.155 439.016 -337.983 -56.3757 228.155 -56.3757 -162.806 GPRESSURE: 46213500 -325.585 250.229 89.7297 593.737 -181.308 -169.428 83.0073 -9.67017 -176.486 PRESSAVG: 46213500 39.1939 26.8608 19.7083 26.8608 8.87489 -5.32953 19.7083 -5.32953 19.2526 GPRESSAVG: 46213500 37.921 30.2267 21.5051 26.3442 11.1062 -5.09914 19.0025 -5.51266 18.4711 TIMING: 46213500 CPU: 31764.7, 0.00844408/step Wall: 31764.7, 0.00844408/step, 8.88153 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46213500 1877.7241 10324.7767 6877.1612 100.7080 -67715.9015 -798.2710 0.0000 0.0000 21820.8184 -27512.9841 308.4086 -49333.8024 -27347.6185 308.8392 -222.4629 -227.7931 310090.2057 22.4405 22.4994 PRESSURE: 46214000 -150.722 -141.797 -291.42 -141.797 433.88 287.186 -291.42 287.186 65.8819 GPRESSURE: 46214000 -46.6948 -156.927 -174.24 -141.528 504.085 218.79 -309.853 318.304 2.83974 PRESSAVG: 46214000 12.6265 -42.5832 3.63669 -42.5832 9.1664 -6.54582 3.63669 -6.54582 -28.5954 GPRESSAVG: 46214000 15.1158 -42.6457 2.21829 -43.9349 10.0366 -7.38712 2.10452 -5.80343 -28.9692 TIMING: 46214000 CPU: 31768.9, 0.00846985/step Wall: 31768.9, 0.00846985/step, 8.90746 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46214000 1863.5015 10238.5259 6862.3279 81.0796 -68070.5476 -471.0989 0.0000 0.0000 22078.7534 -27417.4583 312.0542 -49496.2116 -27243.0007 309.2071 116.3469 153.4100 309442.3393 -2.2675 -1.2723 LDB: ============= START OF LOAD BALANCING ============== 31773.5 LDB: ============== END OF LOAD BALANCING =============== 31773.5 LDB: =============== DONE WITH MIGRATION ================ 31773.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31773.8 LDB: Largest compute 1106 load 0.043260 is 14.4% of average load 0.299990 LDB: Average compute 0.010252 is 3.4% of average load 0.299990 LDB: TIME 31773.8 LOAD: AVG 0.29999 MAX 0.32387 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31773.8 LOAD: AVG 0.29999 MAX 0.32387 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31773.8 LOAD: AVG 0.29999 MAX 0.316386 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31773.8 LDB: =============== DONE WITH MIGRATION ================ 31773.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46214500 35.4902 129.997 -362.54 129.997 -154.881 35.1426 -362.54 35.1426 794.495 GPRESSURE: 46214500 56.5972 192.976 -227.813 237.644 -126.397 194.716 -329.71 45.9313 855.547 PRESSAVG: 46214500 9.73699 -5.96949 -75.9807 -5.96949 -14.3405 -18.4352 -75.9807 -18.4352 -6.69891 GPRESSAVG: 46214500 8.9482 -4.30822 -75.8181 -7.03369 -15.8046 -18.0965 -76.9348 -21.2855 -5.93292 TIMING: 46214500 CPU: 31773.2, 0.00859051/step Wall: 31773.2, 0.00859051/step, 9.03316 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46214500 1842.1632 10291.7220 6858.4856 79.6118 -67727.2909 -666.5423 0.0000 0.0000 21852.2728 -27469.5777 308.8532 -49321.8506 -27302.8711 309.5228 225.0347 261.9159 311105.3151 -3.7675 -4.2631 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 400.293 201.407 -40.5361 201.407 291.488 317.923 -40.5361 317.923 276.304 GPRESSURE: 46215000 448.235 304.58 -32.2539 -83.062 214.264 281.121 -64.223 204.056 231.805 PRESSAVG: 46215000 -1.67193 -25.0313 -33.0065 -25.0313 59.8193 3.63741 -33.0065 3.63741 -1.94797 GPRESSAVG: 46215000 -1.86763 -27.6926 -34.2504 -23.7697 60.2281 3.77828 -32.7994 2.27537 -2.14743 TIMING: 46215000 CPU: 31777.5, 0.00854805/step Wall: 31777.5, 0.00854805/step, 8.98733 hours remaining, 3875.109375 MB of memory 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 1911.3439 10367.6373 6883.8421 82.0489 -68066.8679 -535.6439 0.0000 0.0000 21952.4849 -27405.1547 310.2696 -49357.6396 -27225.6296 308.9233 322.6949 298.1011 308909.6922 18.7331 18.7377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46215000 PRESSURE: 46215500 280.317 357.535 -257.022 357.535 413.297 -30.6903 -257.022 -30.6903 -479.243 GPRESSURE: 46215500 216.405 220.965 -146.832 158.143 446.622 -80.0211 -231.107 7.92845 -331.228 PRESSAVG: 46215500 -26.9258 29.0435 16.9564 29.0435 82.0693 30.5902 16.9564 30.5902 19.5967 GPRESSAVG: 46215500 -27.3312 30.4564 18.6244 28.6415 81.226 27.5 14.1814 31.0114 18.2416 TIMING: 46215500 CPU: 31781.8, 0.00857101/step Wall: 31781.8, 0.00857101/step, 9.01028 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46215500 1870.7798 10328.5388 6915.6567 85.7323 -67905.8156 -536.2268 0.0000 0.0000 21981.1001 -27260.2347 310.6740 -49241.3348 -27091.4206 310.3171 71.4572 110.5997 308473.2567 24.9134 24.0455 LDB: ============= START OF LOAD BALANCING ============== 31787.1 LDB: ============== END OF LOAD BALANCING =============== 31787.1 LDB: =============== DONE WITH MIGRATION ================ 31787.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31787.5 LDB: Largest compute 3191 load 0.041767 is 14.0% of average load 0.299391 LDB: Average compute 0.010242 is 3.4% of average load 0.299391 LDB: TIME 31787.5 LOAD: AVG 0.299391 MAX 0.328384 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31787.5 LOAD: AVG 0.299391 MAX 0.328384 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31787.5 LOAD: AVG 0.299391 MAX 0.315031 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31787.5 LDB: =============== DONE WITH MIGRATION ================ 31787.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46216000 243.192 433.457 -207.814 433.457 20.2664 -173.699 -207.814 -173.699 163.14 GPRESSURE: 46216000 301.153 333.771 -182.636 434.197 168.985 -31.1556 -284.689 -307.669 0.483869 PRESSAVG: 46216000 -16.4531 68.3266 29.9369 68.3266 -54.8328 -37.9704 29.9369 -37.9704 7.62327 GPRESSAVG: 46216000 -16.4444 69.9982 27.2273 69.4291 -53.8166 -36.1793 31.9615 -39.9307 4.47937 TIMING: 46216000 CPU: 31786, 0.00854162/step Wall: 31786, 0.00854162/step, 8.97819 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46216000 1827.2831 10353.8007 6965.6427 77.2413 -67780.3053 -689.1006 0.0000 0.0000 22048.3850 -27197.0531 311.6250 -49245.4381 -27029.8639 310.7711 142.1996 156.8737 310473.7263 -21.2209 -21.9272 PRESSURE: 46216500 -630.247 357.116 78.3361 357.116 112.876 -82.2635 78.3361 -82.2635 376.285 GPRESSURE: 46216500 -598.698 300.945 29.8274 377.475 207.791 -195.995 -62.1491 -93.5651 256.78 PRESSAVG: 46216500 40.2175 -51.1325 21.1911 -51.1325 -57.4392 -80.9327 21.1911 -80.9327 11.3083 GPRESSAVG: 46216500 37.0932 -52.4375 21.8179 -51.5323 -56.9297 -80.6223 19.5768 -79.4019 11.8468 TIMING: 46216500 CPU: 31790.2, 0.00844604/step Wall: 31790.2, 0.00844604/step, 8.87655 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46216500 1913.2160 10299.0191 6874.8597 77.5246 -67663.5662 -696.4728 0.0000 0.0000 21863.2962 -27332.1235 309.0090 -49195.4197 -27163.3799 310.9946 -47.0285 -44.7091 310455.8281 -1.9711 -2.6632 PRESSURE: 46217000 -448.325 -156.84 29.3635 -156.84 -21.2122 -190.183 29.3635 -190.183 -786.346 GPRESSURE: 46217000 -153.174 -121.703 12.1145 -161.63 -297.574 -265.864 116.52 -476.689 -688.6 PRESSAVG: 46217000 48.2139 -6.30226 47.1936 -6.30226 -44.6363 20.2737 47.1936 20.2737 -52.3755 GPRESSAVG: 46217000 46.5659 -7.08279 48.4635 -4.44943 -44.8906 20.9946 46.4997 18.1745 -50.8718 TIMING: 46217000 CPU: 31794.5, 0.00841732/step Wall: 31794.5, 0.00841732/step, 8.8452 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46217000 1944.7307 10244.9047 6848.2746 83.5733 -67668.2549 -753.2994 0.0000 0.0000 21936.7644 -27363.3066 310.0474 -49300.0711 -27183.4572 310.1631 -418.6280 -379.7828 308725.3925 -16.2660 -16.3988 PRESSURE: 46217500 338.408 -18.8856 229.726 -18.8856 -16.4993 97.3504 229.726 97.3504 -553.44 GPRESSURE: 46217500 198.486 -80.6239 239.997 -32.1813 137.575 85.8646 232.44 15.165 -503.747 PRESSAVG: 46217500 27.3526 -6.30298 -97.686 -6.30298 -57.3173 -52.9129 -97.686 -52.9129 -21.3033 GPRESSAVG: 46217500 27.0662 -7.18344 -96.9324 -6.86757 -57.0696 -51.0693 -96.8555 -51.9444 -21.4742 TIMING: 46217500 CPU: 31798.7, 0.00839413/step Wall: 31798.7, 0.00839413/step, 8.81966 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46217500 1874.2202 10309.8813 6929.3579 87.6509 -67728.4076 -719.9553 0.0000 0.0000 21856.7626 -27390.4901 308.9167 -49247.2527 -27224.2984 310.3321 -77.1772 -55.8952 310436.2435 -17.0894 -17.1592 LDB: ============= START OF LOAD BALANCING ============== 31800.6 LDB: ============== END OF LOAD BALANCING =============== 31800.6 LDB: =============== DONE WITH MIGRATION ================ 31800.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31801 LDB: Largest compute 2970 load 0.042402 is 14.1% of average load 0.300106 LDB: Average compute 0.010235 is 3.4% of average load 0.300106 LDB: TIME 31801 LOAD: AVG 0.300106 MAX 0.32481 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31801 LOAD: AVG 0.300106 MAX 0.32481 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31801 LOAD: AVG 0.300106 MAX 0.315998 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31801 LDB: =============== DONE WITH MIGRATION ================ 31801 Info: useSync: 1 useProxySync: 0 PRESSURE: 46218000 -509.22 8.99437 239.684 8.99437 -332.988 -288.255 239.684 -288.255 -153.368 GPRESSURE: 46218000 -444.269 163.439 72.4544 121.878 -198.987 -141.031 421.002 -431.433 -328.565 PRESSAVG: 46218000 57.5695 69.9811 17.0079 69.9811 -34.6886 3.1335 17.0079 3.1335 -49.0147 GPRESSAVG: 46218000 57.0455 68.5831 16.0785 69.3502 -35.675 0.848419 16.681 3.76154 -49.1603 TIMING: 46218000 CPU: 31802.9, 0.00843347/step Wall: 31802.9, 0.00843347/step, 8.85982 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46218000 1855.9143 10439.4008 6878.3554 90.6420 -67776.8305 -703.5032 0.0000 0.0000 21896.3502 -27319.6710 309.4762 -49216.0212 -27153.0101 310.2280 -331.8586 -323.9403 309594.2910 -8.7113 -9.2633 PRESSURE: 46218500 127.06 166.442 -92.5027 166.442 167.694 -193.121 -92.5027 -193.121 152.382 GPRESSURE: 46218500 101.99 188.748 -280.244 -58.3895 189.137 -11.1417 -251.965 -255.492 194.068 PRESSAVG: 46218500 31.6796 48.6308 -29.7183 48.6308 -13.0778 -34.9174 -29.7183 -34.9174 -0.455357 GPRESSAVG: 46218500 31.4967 48.5022 -28.6637 46.3319 -14.6827 -33.3981 -30.3669 -37.787 -0.895663 TIMING: 46218500 CPU: 31807.1, 0.00848495/step Wall: 31807.1, 0.00848495/step, 8.91273 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46218500 1849.5235 10280.6254 6851.3486 80.6558 -67599.2188 -701.6928 0.0000 0.0000 22100.3907 -27138.3676 312.3600 -49238.7583 -26965.3571 309.9575 149.0457 161.7316 310093.2823 6.0488 5.3061 PRESSURE: 46219000 75.331 188.407 -31.2933 188.407 340.716 196.447 -31.2933 196.447 259.732 GPRESSURE: 46219000 214.317 25.3502 -7.34183 115.303 193.023 255.472 4.94953 176.66 350.275 PRESSAVG: 46219000 39.5718 45.2545 28.6321 45.2545 -71.5504 17.3551 28.6321 17.3551 -11.0234 GPRESSAVG: 46219000 41.4689 43.5141 28.5833 45.4998 -71.3427 18.2406 28.3561 16.281 -12.3875 TIMING: 46219000 CPU: 31811.3, 0.00847568/step Wall: 31811.3, 0.00847568/step, 8.90181 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46219000 1837.6279 10329.6198 6877.0292 76.7472 -68003.8725 -457.7179 0.0000 0.0000 21874.8955 -27465.6708 309.1729 -49340.5663 -27287.6151 310.4457 225.2596 252.5384 309712.3463 -14.3340 -14.0871 LDB: ============= START OF LOAD BALANCING ============== 31814.2 LDB: ============== END OF LOAD BALANCING =============== 31814.2 LDB: =============== DONE WITH MIGRATION ================ 31814.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31814.5 LDB: Largest compute 1106 load 0.041754 is 13.9% of average load 0.300880 LDB: Average compute 0.010264 is 3.4% of average load 0.300880 LDB: TIME 31814.5 LOAD: AVG 0.30088 MAX 0.330905 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31814.5 LOAD: AVG 0.30088 MAX 0.330905 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31814.5 LOAD: AVG 0.30088 MAX 0.317426 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31814.5 LDB: =============== DONE WITH MIGRATION ================ 31814.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46219500 -501.022 260.448 -7.5436 260.448 -837.959 -193.922 -7.5436 -193.922 110.474 GPRESSURE: 46219500 -417.121 265.64 -80.157 267.783 -870.228 -422.713 -217.393 -174.169 111.234 PRESSAVG: 46219500 -31.1093 52.7774 -47.3706 52.7774 -65.1871 -46.449 -47.3706 -46.449 -2.95656 GPRESSAVG: 46219500 -31.4755 51.4559 -48.5723 51.4444 -65.1656 -46.6012 -47.8318 -47.4754 -3.28506 TIMING: 46219500 CPU: 31815.6, 0.00849834/step Wall: 31815.6, 0.00849834/step, 8.92444 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46219500 1832.0830 10458.7744 6818.3734 86.5420 -67745.6675 -700.5357 0.0000 0.0000 22063.6222 -27186.8083 311.8403 -49250.4304 -27019.5579 309.4487 -409.5023 -392.0384 310781.9575 -33.0843 -33.3087 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 301.665 4.53321 82.5402 4.53321 422.512 -107.447 82.5402 -107.447 345.425 GPRESSURE: 46220000 378.328 46.9235 -55.368 -83.9909 410.428 43.2847 5.00976 22.7793 385.886 PRESSAVG: 46220000 -42.9785 -16.2409 37.038 -16.2409 -7.55627 -64.1914 37.038 -64.1914 -16.263 GPRESSAVG: 46220000 -41.2529 -15.142 35.3735 -16.5673 -7.99212 -64.6783 37.238 -64.9936 -16.1956 TIMING: 46220000 CPU: 31819.9, 0.00850305/step Wall: 31819.9, 0.00850305/step, 8.9282 hours remaining, 3875.109375 MB of memory 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 1857.1296 10324.5177 6820.9369 82.2297 -67555.4427 -741.9932 0.0000 0.0000 21953.4436 -27259.1783 310.2831 -49212.6219 -27088.1745 310.2012 356.5342 391.5472 309339.0523 -22.2659 -21.8135 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46220000 PRESSURE: 46220500 -97.6125 -148.584 36.7029 -148.584 -231.158 -72.4014 36.7029 -72.4014 368.151 GPRESSURE: 46220500 -67.422 -201.001 35.7515 -74.2813 -46.0242 -116.183 75.4355 -13.8956 288.801 PRESSAVG: 46220500 28.4791 -26.3202 27.4807 -26.3202 -93.2008 -67.4379 27.4807 -67.4379 -20.0922 GPRESSAVG: 46220500 28.5513 -27.5778 27.6147 -27.3356 -92.8696 -67.1949 27.4027 -67.6847 -19.8644 TIMING: 46220500 CPU: 31824.1, 0.00849419/step Wall: 31824.1, 0.00849419/step, 8.91772 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46220500 1825.1968 10273.4387 6873.9797 89.3982 -67873.9278 -616.1722 0.0000 0.0000 21916.4463 -27511.6403 309.7602 -49428.0866 -27337.0914 310.6619 13.1268 58.4515 309604.8182 -28.2713 -28.0609 LDB: ============= START OF LOAD BALANCING ============== 31827.8 LDB: ============== END OF LOAD BALANCING =============== 31827.8 LDB: =============== DONE WITH MIGRATION ================ 31827.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31828.1 LDB: Largest compute 2865 load 0.042585 is 14.2% of average load 0.300938 LDB: Average compute 0.010297 is 3.4% of average load 0.300938 LDB: TIME 31828.1 LOAD: AVG 0.300938 MAX 0.327911 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31828.1 LOAD: AVG 0.300938 MAX 0.327911 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31828.1 LOAD: AVG 0.300938 MAX 0.317054 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31828.1 LDB: =============== DONE WITH MIGRATION ================ 31828.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46221000 243.287 -7.95016 197.52 -7.95016 -66.4131 -29.4902 197.52 -29.4902 -293.793 GPRESSURE: 46221000 150.068 -237.365 322.792 -75.7016 31.8677 -43.3708 186.489 -170.679 -290.525 PRESSAVG: 46221000 64.9621 -1.96036 23.0524 -1.96036 12.656 1.38864 23.0524 1.38864 36.1113 GPRESSAVG: 46221000 65.7347 -3.03101 24.3614 -2.36252 13.2197 2.21811 23.6346 0.273671 35.075 TIMING: 46221000 CPU: 31828.4, 0.00857504/step Wall: 31828.4, 0.00857503/step, 9.0014 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46221000 1852.3751 10376.5378 6869.3498 92.2562 -67585.5925 -895.8916 0.0000 0.0000 21817.7777 -27473.1874 308.3657 -49290.9651 -27305.5750 308.8627 -38.9732 -36.1965 310956.1786 37.9098 38.0098 PRESSURE: 46221500 -724.599 6.48286 125.983 6.48286 -536.915 231.836 125.983 231.836 -203.859 GPRESSURE: 46221500 -683.849 -9.99654 195.535 105.8 -462.22 68.9575 52.0916 118.87 -272.364 PRESSAVG: 46221500 19.5542 25.8395 59.1907 25.8395 -111.309 -22.9502 59.1907 -22.9502 29.4947 GPRESSAVG: 46221500 18.6316 26.4468 61.1153 26.558 -112.397 -25.2598 59.7906 -21.0396 30.3491 TIMING: 46221500 CPU: 31832.6, 0.0084563/step Wall: 31832.6, 0.0084563/step, 8.87559 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46221500 1903.7744 10315.6914 6826.2440 77.9002 -67668.1673 -755.0001 0.0000 0.0000 21850.8529 -27448.7046 308.8331 -49299.5575 -27286.2021 309.2404 -488.4579 -472.8107 310826.9200 -20.7532 -21.1388 PRESSURE: 46222000 -103.065 -226.059 53.1235 -226.059 -37.6666 -258.443 53.1235 -258.443 -304.452 GPRESSURE: 46222000 -183.485 -243.774 -115.402 -188.772 18.6019 -213.761 -92.8804 -138.094 -271.62 PRESSAVG: 46222000 5.94166 35.9433 7.47176 35.9433 24.6421 6.80261 7.47176 6.80261 5.84727 GPRESSAVG: 46222000 6.68683 33.3843 5.41982 36.0119 24.1746 7.93715 7.01997 7.35926 5.09565 TIMING: 46222000 CPU: 31836.9, 0.00849913/step Wall: 31836.9, 0.00849913/step, 8.91937 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46222000 1863.1084 10246.3852 6859.8038 89.8374 -67916.9479 -534.3760 0.0000 0.0000 21935.6787 -27456.5102 310.0320 -49392.1890 -27288.8415 310.4534 -148.3944 -145.5013 308774.4675 12.1437 11.9857 LDB: ============= START OF LOAD BALANCING ============== 31841.4 LDB: ============== END OF LOAD BALANCING =============== 31841.4 LDB: =============== DONE WITH MIGRATION ================ 31841.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31841.7 LDB: Largest compute 2882 load 0.042478 is 14.1% of average load 0.300709 LDB: Average compute 0.010265 is 3.4% of average load 0.300709 LDB: TIME 31841.7 LOAD: AVG 0.300709 MAX 0.319743 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31841.7 LOAD: AVG 0.300709 MAX 0.319743 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31841.7 LOAD: AVG 0.300709 MAX 0.317191 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31841.7 LDB: =============== DONE WITH MIGRATION ================ 31841.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46222500 -7.52063 30.266 102.098 30.266 380.459 183.09 102.098 183.09 -206.407 GPRESSURE: 46222500 80.3518 169.073 113.44 -0.106435 378.655 156.879 218.467 209.325 -182.096 PRESSAVG: 46222500 -22.3312 -62.1335 26.9038 -62.1335 -45.3919 7.59734 26.9038 7.59734 5.9909 GPRESSAVG: 46222500 -23.6224 -61.6675 29.0679 -63.3981 -46.6694 10.4393 27.2918 6.90641 4.81253 TIMING: 46222500 CPU: 31841.1, 0.00846108/step Wall: 31841.1, 0.00846108/step, 8.87826 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46222500 1904.5104 10265.2983 6829.6902 77.4539 -67530.8574 -725.4712 0.0000 0.0000 21955.7535 -27223.6221 310.3158 -49179.3757 -27043.5980 309.3385 55.5107 92.3034 309888.9717 -20.5774 -21.8264 PRESSURE: 46223000 99.2293 212.048 177.708 212.048 -205.672 375.247 177.708 375.247 -9.57148 GPRESSURE: 46223000 100.987 132.034 93.1429 79.3824 -50.9192 213.492 264.272 491.606 -141.492 PRESSAVG: 46223000 -6.62212 -7.15211 8.24382 -7.15211 -39.4364 52.9001 8.24382 52.9001 22.428 GPRESSAVG: 46223000 -6.9458 -4.21451 8.22494 -6.88939 -40.2358 53.0494 7.5116 52.2387 22.121 TIMING: 46223000 CPU: 31845.3, 0.00840498/step Wall: 31845.3, 0.00840498/step, 8.81823 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46223000 1891.7947 10231.6364 6894.1144 91.3380 -67466.6356 -648.9233 0.0000 0.0000 21770.5662 -27236.1093 307.6984 -49006.6754 -27066.9778 309.8766 -38.6713 -30.4750 313112.8695 -7.8768 -8.3535 PRESSURE: 46223500 -13.1948 357.325 -103.313 357.325 -113.486 -271.447 -103.313 -271.447 411.741 GPRESSURE: 46223500 64.7417 134.413 -226.391 86.7924 12.5711 -131.388 41.0994 -418.253 247.896 PRESSAVG: 46223500 -9.86012 17.2738 -34.4288 17.2738 -31.665 -11.9962 -34.4288 -11.9962 -18.2177 GPRESSAVG: 46223500 -11.5927 15.0944 -33.5413 18.7751 -32.2384 -12.0353 -35.1086 -13.7241 -16.9956 TIMING: 46223500 CPU: 31849.5, 0.00839716/step Wall: 31849.5, 0.00839716/step, 8.80886 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46223500 1829.0513 10351.7488 6901.6395 86.8274 -67723.6910 -598.5236 0.0000 0.0000 21866.0337 -27286.9138 309.0477 -49152.9476 -27118.8623 309.5820 95.0202 108.4029 311914.9402 -19.9143 -20.2756 LDB: ============= START OF LOAD BALANCING ============== 31854.8 LDB: ============== END OF LOAD BALANCING =============== 31854.8 LDB: =============== DONE WITH MIGRATION ================ 31854.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31855.2 LDB: Largest compute 103 load 0.042558 is 14.2% of average load 0.300391 LDB: Average compute 0.010248 is 3.4% of average load 0.300391 LDB: TIME 31855.2 LOAD: AVG 0.300391 MAX 0.322443 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31855.2 LOAD: AVG 0.300391 MAX 0.322443 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31855.2 LOAD: AVG 0.300391 MAX 0.316789 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31855.2 LDB: =============== DONE WITH MIGRATION ================ 31855.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46224000 644.392 18.0789 11.8904 18.0789 134.239 374.865 11.8904 374.865 116.261 GPRESSURE: 46224000 623.948 171.141 69.9648 311.765 52.0834 209.18 -28.8531 314.674 244.314 PRESSAVG: 46224000 58.9209 4.4666 33.6352 4.4666 2.81415 -16.5903 33.6352 -16.5903 21.0466 GPRESSAVG: 46224000 58.902 3.79748 33.7252 2.7059 0.190879 -16.7033 32.5357 -15.6344 19.6063 TIMING: 46224000 CPU: 31853.7, 0.00849419/step Wall: 31853.7, 0.00849419/step, 8.90946 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46224000 1786.9068 10439.8373 6796.8078 89.4627 -68031.6259 -498.0237 0.0000 0.0000 22033.3028 -27383.3323 311.4118 -49416.6351 -27210.6590 309.9576 298.2976 306.7817 310074.8311 27.5939 26.2331 PRESSURE: 46224500 779.411 -158.515 -49.8455 -158.515 -160.461 -237.019 -49.8455 -237.019 313.396 GPRESSURE: 46224500 829.372 -98.8977 -72.741 -177.987 -133.603 -126.045 202.186 -127.364 381.435 PRESSAVG: 46224500 78.7375 -27.6437 -52.3498 -27.6437 -100.025 50.9807 -52.3498 50.9807 4.80561 GPRESSAVG: 46224500 79.8809 -28.4817 -52.0003 -29.4161 -99.8377 51.6945 -49.8316 50.1711 6.81929 TIMING: 46224500 CPU: 31858, 0.00843411/step Wall: 31858, 0.00843411/step, 8.84528 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46224500 1851.2619 10341.0044 6887.4810 87.2054 -67979.0252 -501.4233 0.0000 0.0000 22125.0912 -27188.4045 312.7091 -49313.4958 -27017.9932 310.6645 310.7818 359.0680 309851.9678 -5.4940 -4.3792 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 131.064 278.214 2.1476 278.214 -178.095 67.4293 2.1476 67.4293 -1078.13 GPRESSURE: 46225000 237.918 150.445 181.616 271.86 -180.442 206.372 112.477 103.277 -1134.67 PRESSAVG: 46225000 40.0301 -23.7172 15.0804 -23.7172 -33.9382 -24.3835 15.0804 -24.3835 22.1346 GPRESSAVG: 46225000 42.8308 -22.9478 13.6119 -23.6873 -32.753 -24.4321 15.6446 -24.1109 21.86 TIMING: 46225000 CPU: 31862.2, 0.00850432/step Wall: 31862.2, 0.00850432/step, 8.91772 hours remaining, 3875.109375 MB of memory 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 1948.1798 10349.6834 6830.9922 90.9332 -68004.1016 -466.2077 0.0000 0.0000 21982.2904 -27268.2303 310.6908 -49250.5206 -27095.1414 310.7086 -375.0551 -359.0632 310432.2433 9.4088 10.6459 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46225000 PRESSURE: 46225500 -477.651 156.627 424.799 156.627 -288.293 -62.5295 424.799 -62.5295 -731.318 GPRESSURE: 46225500 -466.48 163.019 378.957 93.3854 -160.806 113.65 245.897 -95.9548 -784.615 PRESSAVG: 46225500 14.4139 -67.4897 -77.3346 -67.4897 -3.60224 -25.0656 -77.3346 -25.0656 18.6302 GPRESSAVG: 46225500 13.7288 -66.9636 -79.7763 -67.2934 -1.83537 -25.4176 -79.1329 -24.8662 17.474 TIMING: 46225500 CPU: 31866.4, 0.00845874/step Wall: 31866.4, 0.00845874/step, 8.86875 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46225500 1915.2123 10277.6017 6833.3002 78.1428 -67831.5761 -610.0545 0.0000 0.0000 22000.9060 -27336.4677 310.9539 -49337.3737 -27157.2652 310.0606 -499.0875 -470.6335 310258.1463 9.8139 9.7891 LDB: ============= START OF LOAD BALANCING ============== 31868.4 LDB: ============== END OF LOAD BALANCING =============== 31868.4 LDB: =============== DONE WITH MIGRATION ================ 31868.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31868.7 LDB: Largest compute 130 load 0.042102 is 14.0% of average load 0.300822 LDB: Average compute 0.010278 is 3.4% of average load 0.300822 LDB: TIME 31868.8 LOAD: AVG 0.300822 MAX 0.324013 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31868.8 LOAD: AVG 0.300822 MAX 0.324013 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31868.8 LOAD: AVG 0.300822 MAX 0.317357 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31868.8 LDB: =============== DONE WITH MIGRATION ================ 31868.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46226000 822.548 -381.412 -111.224 -381.412 815.241 -111.039 -111.224 -111.039 -41.5193 GPRESSURE: 46226000 750.873 -518.797 15.3334 -111.897 915.794 -189.946 39.8476 -107.559 -30.4407 PRESSAVG: 46226000 44.2603 -36.7151 41.9811 -36.7151 -63.9086 -9.29403 41.9811 -9.29403 -1.62712 GPRESSAVG: 46226000 46.2808 -35.3496 40.8904 -38.5557 -64.779 -11.5489 44.7363 -9.08776 -0.259821 TIMING: 46226000 CPU: 31870.7, 0.00845528/step Wall: 31870.7, 0.00845528/step, 8.86395 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46226000 1855.6712 10401.4990 6881.8087 75.2239 -67644.7659 -647.4324 0.0000 0.0000 21900.7097 -27177.2858 309.5378 -49077.9955 -27008.0944 310.5083 532.0900 545.4086 309854.4842 -7.0918 -6.2527 PRESSURE: 46226500 624.571 -309.085 145.784 -309.085 669.147 287.028 145.784 287.028 764.097 GPRESSURE: 46226500 744.67 -245.405 -107.733 -390.516 672.878 392.863 20.9562 212.864 693.528 PRESSAVG: 46226500 66.9296 -66.0829 -20.7342 -66.0829 -70.2954 -4.90968 -20.7342 -4.90968 30.4537 GPRESSAVG: 46226500 68.3876 -64.8848 -19.6945 -68.0084 -71.2159 -2.73892 -23.3502 -2.5627 29.9434 TIMING: 46226500 CPU: 31874.9, 0.00845274/step Wall: 31874.9, 0.00845274/step, 8.86011 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46226500 1836.9273 10401.3494 6882.1055 80.8167 -67828.0998 -653.3498 0.0000 0.0000 22048.1258 -27232.1250 311.6213 -49280.2508 -27059.0753 310.6192 685.9384 703.6919 309008.7513 9.0293 9.0384 PRESSURE: 46227000 -315.56 -105.06 296.935 -105.06 192.582 81.3638 296.935 81.3638 -135.167 GPRESSURE: 46227000 -227.487 -166.935 376.595 -167.843 166.594 -100.9 263.78 239.626 -198.344 PRESSAVG: 46227000 55.2353 -99.5215 -8.4957 -99.5215 -30.5066 -49.8617 -8.4957 -49.8617 -4.65841 GPRESSAVG: 46227000 55.8098 -99.8841 -8.38125 -99.1843 -28.6659 -48.5299 -6.65497 -50.8476 -5.10581 TIMING: 46227000 CPU: 31879.1, 0.00844611/step Wall: 31879.1, 0.00844612/step, 8.852 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46227000 1949.4423 10355.7575 6941.3913 83.5125 -67748.5492 -614.7559 0.0000 0.0000 21801.4899 -27231.7116 308.1355 -49033.2015 -27067.1826 310.4439 -86.0483 -86.4122 310776.2618 6.6901 7.3461 LDB: ============= START OF LOAD BALANCING ============== 31881.9 LDB: ============== END OF LOAD BALANCING =============== 31881.9 LDB: =============== DONE WITH MIGRATION ================ 31881.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31882.3 LDB: Largest compute 278 load 0.044014 is 14.7% of average load 0.299465 LDB: Average compute 0.010216 is 3.4% of average load 0.299465 LDB: TIME 31882.3 LOAD: AVG 0.299465 MAX 0.328226 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31882.3 LOAD: AVG 0.299465 MAX 0.328226 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31882.3 LOAD: AVG 0.299465 MAX 0.31545 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31882.3 LDB: =============== DONE WITH MIGRATION ================ 31882.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46227500 416.841 -326.253 15.7829 -326.253 -174.611 420.331 15.7829 420.331 371.153 GPRESSURE: 46227500 421.925 -310.559 77.2035 -192.49 -131.997 328.037 154.456 488.643 352.037 PRESSAVG: 46227500 69.7518 -73.6697 42.159 -73.6697 -86.5683 -32.0789 42.159 -32.0789 1.79828 GPRESSAVG: 46227500 69.6458 -73.8161 42.478 -73.3111 -84.9096 -30.9592 40.6188 -32.9346 0.906684 TIMING: 46227500 CPU: 31883.3, 0.00841995/step Wall: 31883.3, 0.00841995/step, 8.8234 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46227500 1909.2969 10351.6699 6899.6598 74.2003 -67915.7450 -594.3878 0.0000 0.0000 21728.9531 -27546.3528 307.1102 -49275.3059 -27375.2912 310.0544 204.4610 213.9886 309443.1404 -5.0061 -4.7857 PRESSURE: 46228000 273.831 114.135 -560.656 114.135 508.754 -315.048 -560.656 -315.048 759.581 GPRESSURE: 46228000 269.143 256.336 -530.164 157.519 529.847 -357.658 -592.297 -229.699 756.946 PRESSAVG: 46228000 79.9982 -82.9083 -43.7065 -82.9083 -58.6568 31.7037 -43.7065 31.7037 -13.2969 GPRESSAVG: 46228000 80.0225 -82.2643 -44.7694 -82.7224 -58.5347 31.8162 -42.468 33.0025 -13.0282 TIMING: 46228000 CPU: 31887.5, 0.00844014/step Wall: 31887.5, 0.00844014/step, 8.84339 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46228000 1855.3470 10342.7956 6845.1857 75.6607 -67945.0606 -485.1647 0.0000 0.0000 22027.2729 -27283.9634 311.3266 -49311.2363 -27116.8128 308.9686 514.0553 518.6452 310278.9284 2.6815 2.8199 PRESSURE: 46228500 204.404 49.6066 -370.996 49.6066 485.756 -515.241 -370.996 -515.241 -623.723 GPRESSURE: 46228500 206.073 -12.7732 -300.144 140.595 406.151 -332.305 -188.866 -508.296 -539.792 PRESSAVG: 46228500 18.0991 -48.5311 13.2898 -48.5311 -47.6248 -22.7041 13.2898 -22.7041 7.82436 GPRESSAVG: 46228500 17.6478 -50.3038 12.5119 -49.3201 -48.2812 -22.2581 9.26836 -23.8826 7.23396 TIMING: 46228500 CPU: 31891.8, 0.00843159/step Wall: 31891.8, 0.00843159/step, 8.83327 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46228500 1858.4712 10480.7489 6842.0933 88.8600 -67977.5903 -447.8194 0.0000 0.0000 21990.5643 -27164.6718 310.8078 -49155.2362 -26985.6164 310.9492 22.1455 24.1441 310672.9024 -7.2338 -7.7998 LDB: ============= START OF LOAD BALANCING ============== 31895.4 LDB: ============== END OF LOAD BALANCING =============== 31895.4 LDB: =============== DONE WITH MIGRATION ================ 31895.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31895.8 LDB: Largest compute 130 load 0.042158 is 14.0% of average load 0.300613 LDB: Average compute 0.010236 is 3.4% of average load 0.300613 LDB: TIME 31895.8 LOAD: AVG 0.300613 MAX 0.320698 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31895.8 LOAD: AVG 0.300613 MAX 0.320698 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31895.8 LOAD: AVG 0.300613 MAX 0.316849 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31895.8 LDB: =============== DONE WITH MIGRATION ================ 31895.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46229000 190.622 221.01 -265.589 221.01 60.9827 55.8974 -265.589 55.8974 -122.942 GPRESSURE: 46229000 257.452 51.405 -265.17 268.486 -9.57564 -55.7061 -225.66 87.3569 -95.2243 PRESSAVG: 46229000 2.37326 -77.8164 -46.8627 -77.8164 19.162 -15.0729 -46.8627 -15.0729 34.4928 GPRESSAVG: 46229000 3.73272 -76.5312 -47.614 -76.0487 18.8933 -15.658 -44.481 -13.0344 33.3063 TIMING: 46229000 CPU: 31896, 0.00845976/step Wall: 31896, 0.00845976/step, 8.8616 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46229000 1902.6697 10402.8349 6885.5278 75.6152 -68125.1646 -411.4670 0.0000 0.0000 22054.2394 -27215.7446 311.7077 -49269.9840 -27043.5396 311.9245 42.8873 50.8839 309913.2559 18.6760 18.6441 PRESSURE: 46229500 -328.456 -136.557 -20.1713 -136.557 -384.417 -125.794 -20.1713 -125.794 -152.771 GPRESSURE: 46229500 -375.321 -62.4573 91.639 -54.4321 -258.936 -167.489 -159.599 -377.812 -214.588 PRESSAVG: 46229500 -73.4779 29.9198 54.9515 29.9198 15.4836 3.95387 54.9515 3.95387 -23.2268 GPRESSAVG: 46229500 -74.8721 31.2014 56.3692 28.5528 16.3331 4.44695 54.8006 3.27762 -21.9692 TIMING: 46229500 CPU: 31900.2, 0.00843581/step Wall: 31900.2, 0.00843581/step, 8.83534 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46229500 1891.8401 10370.5054 6830.7385 89.6212 -67459.0303 -867.6102 0.0000 0.0000 22014.7083 -27129.2271 311.1490 -49143.9354 -26951.9671 311.6056 -288.5481 -282.9482 311759.0184 -27.0737 -26.8361 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 -296.063 -59.3013 431.149 -59.3013 15.8596 58.7321 431.149 58.7321 143.208 GPRESSURE: 46230000 -190.107 21.7583 422.953 -23.4481 159.288 -58.901 417.251 -144.713 -26.4373 PRESSAVG: 46230000 52.9835 -6.26709 4.99923 -6.26709 0.490222 -18.1698 4.99923 -18.1698 -8.06727 GPRESSAVG: 46230000 53.1657 -9.22871 2.86184 -7.79287 0.773492 -18.373 5.67616 -17.1708 -6.72759 TIMING: 46230000 CPU: 31904.4, 0.00845837/step Wall: 31904.4, 0.00845837/step, 8.85779 hours remaining, 3875.109375 MB of memory 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 1889.4517 10465.5691 6817.4265 83.7472 -67643.2212 -762.7679 0.0000 0.0000 21719.6375 -27430.1570 306.9786 -49149.7945 -27267.9255 310.2293 -45.6653 -19.0853 311173.9555 15.1355 15.7372 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46230000 LDB: ============= START OF LOAD BALANCING ============== 31908.9 LDB: ============== END OF LOAD BALANCING =============== 31908.9 LDB: =============== DONE WITH MIGRATION ================ 31908.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31909.3 LDB: Largest compute 130 load 0.045612 is 15.2% of average load 0.299560 LDB: Average compute 0.010229 is 3.4% of average load 0.299560 LDB: TIME 31909.3 LOAD: AVG 0.29956 MAX 0.324843 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31909.3 LOAD: AVG 0.29956 MAX 0.324843 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31909.3 LOAD: AVG 0.29956 MAX 0.315954 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31909.3 LDB: =============== DONE WITH MIGRATION ================ 31909.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46230500 371.81 12.7344 -149.894 12.7344 37.6126 -60.9713 -149.894 -60.9713 -75.0605 GPRESSURE: 46230500 337.904 149.783 -208.532 -90.1546 -24.6303 84.2973 13.4771 -48.3663 -29.569 PRESSAVG: 46230500 0.343304 -18.2345 -41.6572 -18.2345 -9.07522 123.075 -41.6572 123.075 35.1817 GPRESSAVG: 46230500 -0.0580433 -17.8207 -41.0009 -19.2972 -10.2181 120.908 -40.8538 124.073 34.8735 TIMING: 46230500 CPU: 31908.7, 0.00842352/step Wall: 31908.7, 0.00842352/step, 8.82013 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46230500 1854.9502 10427.6090 6873.8064 80.7271 -67566.8744 -466.7509 0.0000 0.0000 21755.6127 -27040.9199 307.4870 -48796.5326 -26867.9973 311.0362 111.4541 94.5684 310089.5365 8.8166 8.1991 PRESSURE: 46231000 -208.736 52.469 79.2667 52.469 199.919 -212.954 79.2667 -212.954 461.831 GPRESSURE: 46231000 -166.824 -132.382 119.142 17.3979 258.566 -24.7283 12.7257 -130.859 427.303 PRESSAVG: 46231000 26.1082 -7.32821 17.7966 -7.32821 -29.1678 -17.9445 17.7966 -17.9445 17.1376 GPRESSAVG: 46231000 26.0778 -8.42833 17.5628 -7.05083 -31.0009 -17.2535 17.5433 -15.2163 19.0573 TIMING: 46231000 CPU: 31912.9, 0.00842482/step Wall: 31912.9, 0.00842482/step, 8.82032 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46231000 1868.8599 10449.0968 6848.2238 76.7531 -67863.6250 -441.8709 0.0000 0.0000 22062.0095 -27000.5529 311.8176 -49062.5624 -26832.1711 311.9459 151.0049 173.0149 311452.0499 4.6927 4.7114 PRESSURE: 46231500 -212.873 30.2017 -37.573 30.2017 -432.358 -35.9762 -37.573 -35.9762 -351.853 GPRESSURE: 46231500 -114.149 -238.455 56.6553 98.3358 -463.108 -51.6475 109.974 17.6124 -367.471 PRESSAVG: 46231500 -38.8905 13.6509 -62.2873 13.6509 5.91467 36.9761 -62.2873 36.9761 -1.95065 GPRESSAVG: 46231500 -37.4829 12.3739 -62.1072 15.2598 5.89627 36.3274 -60.2486 36.2365 -3.52489 TIMING: 46231500 CPU: 31917.1, 0.00845262/step Wall: 31917.1, 0.00845262/step, 8.84825 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46231500 1873.4959 10470.8027 6816.6934 76.5855 -67823.5551 -742.2633 0.0000 0.0000 22134.6788 -27193.5620 312.8446 -49328.2408 -27031.5738 311.4637 -332.3614 -314.9095 311033.5522 -11.6421 -11.7038 LDB: ============= START OF LOAD BALANCING ============== 31922.4 LDB: ============== END OF LOAD BALANCING =============== 31922.4 LDB: =============== DONE WITH MIGRATION ================ 31922.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31922.8 LDB: Largest compute 128 load 0.044967 is 15.0% of average load 0.299881 LDB: Average compute 0.010227 is 3.4% of average load 0.299881 LDB: TIME 31922.8 LOAD: AVG 0.299881 MAX 0.329648 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31922.8 LOAD: AVG 0.299881 MAX 0.329648 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31922.8 LOAD: AVG 0.299881 MAX 0.316373 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31922.8 LDB: =============== DONE WITH MIGRATION ================ 31922.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46232000 -178.551 337.791 -453.834 337.791 592.317 276.46 -453.834 276.46 -60.4111 GPRESSURE: 46232000 -124.001 197.298 -196.378 367.682 487.309 -63.0331 -454.771 265.801 48.5005 PRESSAVG: 46232000 -82.2721 10.5978 -11.0861 10.5978 -8.2618 17.4703 -11.0861 17.4703 -13.5063 GPRESSAVG: 46232000 -81.4818 8.89862 -7.77298 9.98156 -9.34095 14.9256 -12.0779 19.8099 -13.2625 TIMING: 46232000 CPU: 31921.3, 0.00848214/step Wall: 31921.3, 0.00848214/step, 8.87798 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46232000 1859.7564 10394.3780 6874.4411 99.7914 -67788.6969 -618.0512 0.0000 0.0000 21937.5728 -27240.8085 310.0588 -49178.3813 -27064.8974 311.4487 117.7850 137.2695 311062.0075 -34.6801 -34.6951 PRESSURE: 46232500 -601.526 289.883 234.588 289.883 40.9054 246.129 234.588 246.129 -280.953 GPRESSURE: 46232500 -516.508 238.612 21.7634 223.319 -65.215 317.881 379.823 133.299 -209.278 PRESSAVG: 46232500 -1.48522 88.3406 38.6015 88.3406 -29.1507 -5.31221 38.6015 -5.31221 25.9354 GPRESSAVG: 46232500 -2.47224 89.2071 35.4168 86.5937 -29.6096 -3.38346 40.0122 -5.21343 24.934 TIMING: 46232500 CPU: 31925.5, 0.00842064/step Wall: 31925.5, 0.00842064/step, 8.81243 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46232500 1876.5336 10302.9767 6852.1173 82.2878 -67822.5081 -618.7457 0.0000 0.0000 21970.5821 -27356.7562 310.5254 -49327.3383 -27178.1875 310.5125 -280.5248 -263.6668 310905.4046 -1.5669 -2.3826 PRESSURE: 46233000 11.4917 159.312 -208.485 159.312 62.9886 -353.992 -208.485 -353.992 -144.907 GPRESSURE: 46233000 -54.3094 145.222 -111.143 113.774 118.092 -300.404 -1.47556 -230.983 -77.6009 PRESSAVG: 46233000 24.1977 73.797 34.0814 73.797 0.699953 -19.5506 34.0814 -19.5506 -5.19392 GPRESSAVG: 46233000 20.6698 73.4484 35.9916 73.8687 2.0727 -22.0275 33.7999 -17.3184 -4.75145 TIMING: 46233000 CPU: 31929.8, 0.00844166/step Wall: 31929.8, 0.00844166/step, 8.83326 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46233000 1894.6892 10575.3698 6815.5901 79.8922 -67853.9036 -613.2991 0.0000 0.0000 21762.1156 -27339.5458 307.5790 -49101.6614 -27160.7418 310.1337 -23.4754 -4.6062 310677.0211 6.5679 5.9970 PRESSURE: 46233500 46.4642 -172.885 -190.928 -172.885 -40.092 169.11 -190.928 169.11 414.922 GPRESSURE: 46233500 76.2812 -106.49 -217.778 -171.795 -5.73982 106.531 -108.11 93.5779 421.927 PRESSAVG: 46233500 15.8845 24.2234 -22.1932 24.2234 -4.07413 59.0949 -22.1932 59.0949 21.5533 GPRESSAVG: 46233500 16.3958 23.8339 -20.8981 21.3808 -5.33362 61.7644 -21.3882 57.1742 22.9674 TIMING: 46233500 CPU: 31934, 0.00851746/step Wall: 31934, 0.00851746/step, 8.91139 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46233500 1886.9261 10469.1478 6847.9708 105.0791 -67694.3562 -673.2829 0.0000 0.0000 21911.9380 -27146.5773 309.6965 -49058.5153 -26978.3705 310.6413 140.4315 164.1562 310557.4483 11.1212 11.3432 LDB: ============= START OF LOAD BALANCING ============== 31936 LDB: ============== END OF LOAD BALANCING =============== 31936 LDB: =============== DONE WITH MIGRATION ================ 31936 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31936.3 LDB: Largest compute 98 load 0.043128 is 14.4% of average load 0.300085 LDB: Average compute 0.010227 is 3.4% of average load 0.300085 LDB: TIME 31936.3 LOAD: AVG 0.300085 MAX 0.322869 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31936.3 LOAD: AVG 0.300085 MAX 0.322869 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31936.3 LOAD: AVG 0.300085 MAX 0.316561 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31936.3 LDB: =============== DONE WITH MIGRATION ================ 31936.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46234000 295.83 -89.9681 174.935 -89.9681 270.739 -36.6518 174.935 -36.6518 1012.26 GPRESSURE: 46234000 292.425 -108.47 83.5711 -118.394 344.105 -12.416 184.159 -139.504 983.827 PRESSAVG: 46234000 -8.31747 -14.4278 -31.1874 -14.4278 26.0108 1.64179 -31.1874 1.64179 31.5858 GPRESSAVG: 46234000 -8.83676 -12.2737 -33.0138 -13.3611 27.3391 1.30149 -31.6627 2.22638 30.976 TIMING: 46234000 CPU: 31938.2, 0.00845723/step Wall: 31938.2, 0.00845723/step, 8.8472 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46234000 1846.7023 10153.2128 6814.8820 84.9456 -68388.1352 -179.4524 0.0000 0.0000 21868.4227 -27799.4221 309.0815 -49667.8449 -27633.8543 309.5095 526.2768 540.1190 309682.0756 16.4264 16.4928 PRESSURE: 46234500 -271.308 -373.902 63.3089 -373.902 126.913 -333.041 63.3089 -333.041 -150.088 GPRESSURE: 46234500 -84.063 -203.962 -54.0036 -401.515 136.162 -93.6463 96.9418 -444.264 -280.099 PRESSAVG: 46234500 5.41769 9.23411 8.33881 9.23411 -15.418 70.681 8.33881 70.681 -3.73781 GPRESSAVG: 46234500 6.43301 7.99999 7.15106 10.6326 -14.1294 69.0827 7.74778 70.387 -3.6453 TIMING: 46234500 CPU: 31942.5, 0.00848476/step Wall: 31942.5, 0.00848476/step, 8.87482 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46234500 1812.0603 10411.6969 6854.9828 77.1750 -68115.4140 -559.4645 0.0000 0.0000 21916.3230 -27602.6404 309.7585 -49518.9635 -27429.3122 308.3765 -98.1610 -75.9998 310541.9470 -4.5794 -3.7806 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 -55.144 -184.527 -157.514 -184.527 -73.0641 -138.762 -157.514 -138.762 125.739 GPRESSURE: 46235000 32.8635 5.17411 -252.881 -192.473 -109.402 -204.078 -145.72 -136.96 138.356 PRESSAVG: 46235000 -24.0939 6.59597 -42.6652 6.59597 42.5428 -39.9496 -42.6652 -39.9496 16.5467 GPRESSAVG: 46235000 -23.7637 6.78748 -42.7229 5.13518 43.5718 -40.0155 -41.2146 -38.1689 16.0738 TIMING: 46235000 CPU: 31946.7, 0.00845891/step Wall: 31946.7, 0.00845891/step, 8.84661 hours remaining, 3875.109375 MB of memory 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 1878.9097 10216.0083 6906.0610 87.7733 -67939.5424 -505.6334 0.0000 0.0000 21994.6048 -27361.8187 310.8649 -49356.4235 -27181.9985 309.8389 -0.8232 20.6058 312042.0446 11.6652 11.9606 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46235000 LDB: ============= START OF LOAD BALANCING ============== 31949.5 LDB: ============== END OF LOAD BALANCING =============== 31949.5 LDB: =============== DONE WITH MIGRATION ================ 31949.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31949.9 LDB: Largest compute 278 load 0.044749 is 14.9% of average load 0.299399 LDB: Average compute 0.010228 is 3.4% of average load 0.299399 LDB: TIME 31949.9 LOAD: AVG 0.299399 MAX 0.33397 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31949.9 LOAD: AVG 0.299399 MAX 0.33397 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31949.9 LOAD: AVG 0.299399 MAX 0.315863 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31949.9 LDB: =============== DONE WITH MIGRATION ================ 31949.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46235500 88.5978 -231.25 9.65112 -231.25 67.6209 216.289 9.65112 216.289 -892.634 GPRESSURE: 46235500 50.3221 -53.1633 37.9994 -0.236902 19.0993 245.841 62.6565 12.3778 -709.337 PRESSAVG: 46235500 -37.3989 -36.9914 68.2669 -36.9914 -1.23788 -28.1185 68.2669 -28.1185 1.51132 GPRESSAVG: 46235500 -40.2227 -37.8159 68.1448 -37.6703 0.328463 -27.9415 68.9885 -30.0985 1.72341 TIMING: 46235500 CPU: 31951, 0.00847302/step Wall: 31951, 0.00847302/step, 8.86019 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46235500 1873.6548 10360.9727 6893.1106 74.9865 -67869.4756 -479.0741 0.0000 0.0000 21959.0637 -27186.7615 310.3626 -49145.8252 -27017.3978 309.4517 -245.4716 -213.3053 311121.1310 -12.3751 -12.7236 PRESSURE: 46236000 318.913 306.858 71.9854 306.858 -147.695 -210.229 71.9854 -210.229 -232.723 GPRESSURE: 46236000 192.139 355.149 129.26 176.222 -89.2907 -342.825 -63.4229 -76.7757 -134.292 PRESSAVG: 46236000 25.1987 2.69476 14.4052 2.69476 -22.2595 -43.0895 14.4052 -43.0895 31.6027 GPRESSAVG: 46236000 28.2243 3.57052 14.4691 2.25998 -24.6962 -42.0285 13.0795 -40.3509 31.8525 TIMING: 46236000 CPU: 31955.2, 0.00850481/step Wall: 31955.2, 0.00850481/step, 8.89225 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46236000 1908.1041 10288.1072 6876.9819 85.0320 -67625.9232 -688.2619 0.0000 0.0000 22008.5447 -27147.4153 311.0619 -49155.9600 -26970.6183 310.5193 -20.5014 -10.4810 310236.8775 11.5139 11.7935 PRESSURE: 46236500 235.305 196.837 4.41376 196.837 -179.679 161.979 4.41376 161.979 682.413 GPRESSURE: 46236500 196.938 -24.1709 157.847 170.493 -279.03 221.585 217.416 -94.7255 862.964 PRESSAVG: 46236500 47.2704 58.2551 43.0224 58.2551 -23.662 4.11057 43.0224 4.11057 46.9703 GPRESSAVG: 46236500 46.4902 60.474 44.2489 57.2016 -22.184 5.33078 41.5255 2.26902 47.271 TIMING: 46236500 CPU: 31959.4, 0.00846752/step Wall: 31959.4, 0.00846752/step, 8.85209 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46236500 1890.6792 10356.2555 6852.0489 75.9782 -67851.2866 -492.0057 0.0000 0.0000 21988.8970 -27179.4336 310.7842 -49168.3306 -27004.8410 311.2127 246.0129 260.2910 310891.0509 23.5262 23.8591 LDB: ============= START OF LOAD BALANCING ============== 31963.1 LDB: ============== END OF LOAD BALANCING =============== 31963.1 LDB: =============== DONE WITH MIGRATION ================ 31963.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31963.5 LDB: Largest compute 2942 load 0.044200 is 14.7% of average load 0.300924 LDB: Average compute 0.010250 is 3.4% of average load 0.300924 LDB: TIME 31963.5 LOAD: AVG 0.300924 MAX 0.326605 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31963.5 LOAD: AVG 0.300924 MAX 0.326605 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31963.5 LOAD: AVG 0.300924 MAX 0.316773 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31963.5 LDB: =============== DONE WITH MIGRATION ================ 31963.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46237000 -492.817 47.8788 231.281 47.8788 -158.816 -191.978 231.281 -191.978 -173.478 GPRESSURE: 46237000 -611.754 192.029 193.198 179.629 -143.758 -32.4401 54.4475 -58.7678 -114.026 PRESSAVG: 46237000 -27.7284 30.1128 41.9912 30.1128 -62.2136 19.9435 41.9912 19.9435 -0.784995 GPRESSAVG: 46237000 -28.7155 29.1012 41.558 31.1148 -61.7987 19.0901 41.1401 19.5491 -2.41709 TIMING: 46237000 CPU: 31963.7, 0.00845443/step Wall: 31963.7, 0.00845443/step, 8.83723 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46237000 1875.2030 10238.5454 6864.8969 99.5686 -67879.4314 -695.8601 0.0000 0.0000 22066.3696 -27430.7079 311.8792 -49497.0776 -27255.9205 311.0097 -275.0370 -289.8459 310511.4991 -30.2423 -30.9771 PRESSURE: 46237500 184.292 -193.089 -328.589 -193.089 -34.7864 -144.949 -328.589 -144.949 -146.609 GPRESSURE: 46237500 145.948 -289.13 -479.642 -254.328 67.7069 -53.0161 -233.331 -176.194 -152.395 PRESSAVG: 46237500 -15.4993 -1.88671 11.9005 -1.88671 10.2993 20.8695 11.9005 20.8695 -14.485 GPRESSAVG: 46237500 -15.4901 -0.213079 10.343 -1.64355 9.4274 20.8248 11.6817 17.739 -14.2747 TIMING: 46237500 CPU: 31967.9, 0.00846964/step Wall: 31967.9, 0.00846964/step, 8.85195 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46237500 1881.8144 10268.2305 6879.4736 90.4330 -67679.3420 -694.3231 0.0000 0.0000 22074.2281 -27179.4854 311.9903 -49253.7135 -27006.7567 310.4273 0.9656 20.4199 309571.5242 -6.5616 -6.7791 PRESSURE: 46238000 354.374 -1.90751 -315.435 -1.90751 529.001 -285.52 -315.435 -285.52 55.5863 GPRESSURE: 46238000 236.288 -41.1338 -400.723 -19.807 506.862 -183.687 -381.691 -31.2516 208.173 PRESSAVG: 46238000 -24.3001 13.5145 -45.2606 13.5145 -22.0363 4.88526 -45.2606 4.88526 21.3529 GPRESSAVG: 46238000 -24.1359 14.7159 -44.664 13.7959 -20.7417 7.14261 -47.1007 3.69098 22.441 TIMING: 46238000 CPU: 31972.1, 0.00844965/step Wall: 31972.1, 0.00844966/step, 8.82989 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46238000 1854.9847 10338.0843 6923.9004 83.4963 -67945.6208 -526.6317 0.0000 0.0000 21947.9482 -27323.8386 310.2055 -49271.7869 -27147.6132 310.2654 312.9871 317.1075 309454.6246 -8.3278 -7.4789 LDB: ============= START OF LOAD BALANCING ============== 31976.6 LDB: ============== END OF LOAD BALANCING =============== 31976.6 LDB: =============== DONE WITH MIGRATION ================ 31976.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31977 LDB: Largest compute 1458 load 0.046423 is 15.4% of average load 0.300512 LDB: Average compute 0.010230 is 3.4% of average load 0.300512 LDB: TIME 31977 LOAD: AVG 0.300512 MAX 0.321616 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31977 LOAD: AVG 0.300512 MAX 0.321616 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31977 LOAD: AVG 0.300512 MAX 0.316952 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31977 LDB: =============== DONE WITH MIGRATION ================ 31977 Info: useSync: 1 useProxySync: 0 PRESSURE: 46238500 -87.8471 50.2168 -187.099 50.2168 196.819 4.64852 -187.099 4.64852 -157.858 GPRESSURE: 46238500 153.184 -91.9941 -83.4562 -20.5137 228.841 18.6348 -19.3199 121.258 -409.208 PRESSAVG: 46238500 1.91944 17.9775 54.5524 17.9775 -8.47833 -5.5771 54.5524 -5.5771 -38.0278 GPRESSAVG: 46238500 3.28054 17.8424 55.9291 17.9956 -8.35764 -5.03433 55.9265 -6.13868 -37.6753 TIMING: 46238500 CPU: 31976.3, 0.00841896/step Wall: 31976.3, 0.00841896/step, 8.79665 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46238500 1869.6649 10333.3765 6938.4003 76.0194 -68050.7673 -323.4101 0.0000 0.0000 21923.3073 -27233.4090 309.8572 -49156.7164 -27058.9717 310.5179 -16.2956 -9.0611 311771.2120 -14.8622 -14.2508 PRESSURE: 46239000 -3.93184 -231.782 -400.517 -231.782 -80.3829 -183.955 -400.517 -183.955 -110.542 GPRESSURE: 46239000 26.96 -11.8661 -165.932 -176.504 -101.565 -135.725 -274.999 -250.235 -77.3381 PRESSAVG: 46239000 -0.987377 23.4147 -28.3664 23.4147 -49.9195 20.7321 -28.3664 20.7321 30.0991 GPRESSAVG: 46239000 -0.522655 24.4321 -30.0015 24.4649 -51.6652 20.2952 -27.4225 21.3816 29.4826 TIMING: 46239000 CPU: 31980.5, 0.00837037/step Wall: 31980.5, 0.00837037/step, 8.74471 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46239000 1856.3252 10279.8452 6889.0217 92.5415 -67693.3278 -611.4270 0.0000 0.0000 21867.8295 -27319.1916 309.0731 -49187.0212 -27151.3382 309.7852 -64.9523 -50.6478 311237.1507 -6.9359 -7.5684 PRESSURE: 46239500 212.972 212.654 188.465 212.654 -760.148 415.869 188.465 415.869 -224.04 GPRESSURE: 46239500 196.535 246.298 326.777 75.9345 -628.583 125.677 -30.9289 298.668 -263.296 PRESSAVG: 46239500 61.5232 45.7817 -33.3549 45.7817 -8.64673 66.9048 -33.3549 66.9048 -13.7538 GPRESSAVG: 46239500 61.5124 46.5081 -33.6362 44.9394 -8.98601 65.1218 -34.2467 68.2375 -14.9009 TIMING: 46239500 CPU: 31984.8, 0.00846788/step Wall: 31984.8, 0.00846788/step, 8.8454 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46239500 1840.3486 10259.7539 6880.3840 81.5472 -67502.9315 -829.4285 0.0000 0.0000 21896.2786 -27374.0477 309.4752 -49270.3263 -27200.8880 310.3218 -257.0721 -231.7813 310085.4745 13.0409 12.5418 LDB: ============= START OF LOAD BALANCING ============== 31990.1 LDB: ============== END OF LOAD BALANCING =============== 31990.1 LDB: =============== DONE WITH MIGRATION ================ 31990.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31990.5 LDB: Largest compute 98 load 0.041865 is 13.9% of average load 0.301405 LDB: Average compute 0.010281 is 3.4% of average load 0.301405 LDB: TIME 31990.5 LOAD: AVG 0.301405 MAX 0.331914 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 31990.5 LOAD: AVG 0.301405 MAX 0.331914 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 31990.5 LOAD: AVG 0.301405 MAX 0.317935 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 31990.5 LDB: =============== DONE WITH MIGRATION ================ 31990.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46240000 -80.9283 154.778 -334.104 154.778 497.621 -80.3848 -334.104 -80.3848 282.35 GPRESSURE: 46240000 16.2048 109.027 -238.146 219.039 514.525 -277.485 -318.163 100.803 326.289 PRESSAVG: 46240000 99.9612 24.7345 -62.8169 24.7345 -17.4069 16.4965 -62.8169 16.4965 -2.59308 GPRESSAVG: 46240000 101.045 25.3709 -62.2438 24.6329 -16.9264 17.55 -63.0029 13.9864 -2.33197 TIMING: 46240000 CPU: 31989, 0.00851735/step Wall: 31989, 0.00851735/step, 8.8959 hours remaining, 3875.109375 MB of memory 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 1898.8756 10269.6742 6906.9843 80.4643 -67840.3478 -654.9478 0.0000 0.0000 21938.8214 -27400.4758 310.0765 -49339.2972 -27230.6095 309.0480 233.0142 285.6729 309064.4560 26.6538 27.2622 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46240000 WRITING COORDINATES TO DCD FILE AT STEP 46240000 WRITING COORDINATES TO RESTART FILE AT STEP 46240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46240000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46240500 -954.844 -116.5 -136.055 -116.5 -382.529 100.762 -136.055 100.762 -62.7194 GPRESSURE: 46240500 -852.407 -286.657 -66.9133 -30.6542 -314.133 290.535 -277.521 -204.133 -114.25 PRESSAVG: 46240500 4.03147 46.0257 5.0115 46.0257 -26.4783 -18.1405 5.0115 -18.1405 -2.87043 GPRESSAVG: 46240500 4.66592 46.5306 4.40871 46.2454 -25.4136 -16.9877 3.58097 -16.903 -3.1791 TIMING: 46240500 CPU: 31993.4, 0.0088194/step Wall: 31993.4, 0.0088194/step, 9.21015 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46240500 1903.8211 10343.5077 6914.2856 90.4861 -67497.7994 -887.3050 0.0000 0.0000 21872.2038 -27260.8001 309.1349 -49133.0039 -27097.7291 309.8136 -466.6975 -426.9301 311635.5538 -8.4391 -7.9756 PRESSURE: 46241000 -195.837 -27.0964 -425.705 -27.0964 -358.498 3.03473 -425.705 3.03473 34.0906 GPRESSURE: 46241000 -110.832 -37.0602 -304.702 -130.955 -416.944 276.348 -313.388 -49.8233 -7.41254 PRESSAVG: 46241000 -0.365112 -7.07257 -34.9111 -7.07257 -17.5958 -42.7595 -34.9111 -42.7595 -8.83469 GPRESSAVG: 46241000 -0.933699 -7.73236 -32.9005 -7.13914 -17.3987 -40.3942 -35.1742 -43.5814 -8.36159 TIMING: 46241000 CPU: 31997.7, 0.00844571/step Wall: 31997.7, 0.00844571/step, 8.81873 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46241000 1876.2370 10352.8961 6906.4062 78.3369 -67511.6790 -865.5833 0.0000 0.0000 21970.5865 -27192.7996 310.5254 -49163.3861 -27020.1503 310.1114 -173.4149 -178.3960 312069.3123 -8.9319 -8.8980 PRESSURE: 46241500 358.129 50.4074 -151.796 50.4074 201.542 185.771 -151.796 185.771 369.898 GPRESSURE: 46241500 269.771 201.708 -378.37 62.8238 377.989 -186.477 -242.466 107.168 463.795 PRESSAVG: 46241500 39.227 -35.7982 -23.8035 -35.7982 -37.5185 63.6519 -23.8035 63.6519 8.04427 GPRESSAVG: 46241500 38.7712 -35.7099 -25.7563 -37.8727 -37.5165 63.089 -23.4615 64.0223 6.80507 TIMING: 46241500 CPU: 32001.9, 0.0084974/step Wall: 32001.9, 0.0084974/step, 8.87153 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46241500 1838.7924 10301.1214 6864.6006 99.2850 -67741.3754 -521.0641 0.0000 0.0000 21857.6586 -27300.9815 308.9293 -49158.6401 -27131.6912 309.5162 309.8563 370.5185 311000.6140 3.2509 2.6866 LDB: ============= START OF LOAD BALANCING ============== 32003.9 LDB: ============== END OF LOAD BALANCING =============== 32003.9 LDB: =============== DONE WITH MIGRATION ================ 32003.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32004.2 LDB: Largest compute 145 load 0.042528 is 14.2% of average load 0.299435 LDB: Average compute 0.010199 is 3.4% of average load 0.299435 LDB: TIME 32004.2 LOAD: AVG 0.299435 MAX 0.327365 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32004.2 LOAD: AVG 0.299435 MAX 0.327365 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32004.2 LOAD: AVG 0.299435 MAX 0.315902 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32004.2 LDB: =============== DONE WITH MIGRATION ================ 32004.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46242000 96.4712 -39.2016 -70.4642 -39.2016 -538.846 -10.7882 -70.4642 -10.7882 -63.4746 GPRESSURE: 46242000 107.904 -59.6893 -159.718 30.4701 -500.515 -151.879 212.326 131.199 -58.0169 PRESSAVG: 46242000 21.7942 -23.0852 59.7267 -23.0852 -22.8043 0.486596 59.7267 0.486596 -26.2622 GPRESSAVG: 46242000 23.1005 -21.8634 57.5743 -23.8399 -23.8949 -0.76541 60.855 1.01812 -24.6121 TIMING: 46242000 CPU: 32006.1, 0.0084818/step Wall: 32006.1, 0.0084818/step, 8.85405 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46242000 1858.8258 10296.4148 6896.2159 87.0344 -67618.6637 -781.9144 0.0000 0.0000 21790.8457 -27471.2414 307.9850 -49262.0871 -27295.9300 308.5117 -168.6165 -150.2094 311255.5744 -9.0908 -8.4688 PRESSURE: 46242500 -438.771 -426.447 -256.579 -426.447 -332.529 235.267 -256.579 235.267 -323.921 GPRESSURE: 46242500 -391.956 -287.711 -197.864 -268.255 -388.678 206.216 143.125 141.408 -270.32 PRESSAVG: 46242500 19.7526 -27.115 -39.5273 -27.115 -48.9283 -30.3708 -39.5273 -30.3708 8.1738 GPRESSAVG: 46242500 19.7813 -27.1279 -38.5466 -26.1428 -50.2536 -28.6738 -40.428 -29.0491 7.05561 TIMING: 46242500 CPU: 32010.4, 0.00846079/step Wall: 32010.4, 0.00846078/step, 8.83094 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46242500 1920.9448 10309.3721 6888.6769 95.3363 -67373.1733 -806.5681 0.0000 0.0000 21861.0223 -27104.3890 308.9769 -48965.4113 -26938.9222 309.5619 -365.0740 -350.3180 312198.9610 -7.0006 -7.8055 PRESSURE: 46243000 57.1195 475.407 224.941 475.407 404.503 266.412 224.941 266.412 259.669 GPRESSURE: 46243000 104.749 334.2 299.907 243.84 375.563 350.887 203.367 170.852 246.413 PRESSAVG: 46243000 -36.1171 -46.4137 36.8344 -46.4137 5.06741 -33.769 36.8344 -33.769 -20.1982 GPRESSAVG: 46243000 -33.8854 -46.4263 35.3987 -42.6883 5.91242 -34.7027 34.9474 -32.2262 -21.1896 TIMING: 46243000 CPU: 32014.6, 0.00839442/step Wall: 32014.6, 0.00839442/step, 8.76051 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46243000 1891.1125 10467.4598 6812.3224 89.6710 -67846.1990 -606.8247 0.0000 0.0000 22164.1777 -27028.2802 313.2616 -49192.4579 -26856.4934 310.6661 240.4306 242.2417 310541.6366 -17.0826 -16.3875 LDB: ============= START OF LOAD BALANCING ============== 32017.4 LDB: ============== END OF LOAD BALANCING =============== 32017.4 LDB: =============== DONE WITH MIGRATION ================ 32017.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32017.7 LDB: Largest compute 2942 load 0.044290 is 14.8% of average load 0.300124 LDB: Average compute 0.010224 is 3.4% of average load 0.300124 LDB: TIME 32017.7 LOAD: AVG 0.300124 MAX 0.332085 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32017.7 LOAD: AVG 0.300124 MAX 0.332085 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32017.7 LOAD: AVG 0.300124 MAX 0.316345 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32017.7 LDB: =============== DONE WITH MIGRATION ================ 32017.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46243500 -22.7366 329.367 315.265 329.367 -654.492 345.255 315.265 345.255 446.231 GPRESSURE: 46243500 74.791 305.316 313.75 296.227 -505.386 388.117 195.974 223.331 276.099 PRESSAVG: 46243500 39.9981 37.4934 -8.30281 37.4934 -48.5857 -4.25586 -8.30281 -4.25586 -8.89695 GPRESSAVG: 46243500 41.2015 36.4974 -8.0629 36.5515 -48.3022 -3.30798 -9.6576 -7.19558 -8.57477 TIMING: 46243500 CPU: 32018.8, 0.0084649/step Wall: 32018.8, 0.0084649/step, 8.83289 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46243500 1895.5703 10416.9792 6876.7345 82.2674 -67567.6477 -749.5363 0.0000 0.0000 21932.5109 -27113.1217 309.9873 -49045.6326 -26944.1283 311.2549 -76.9991 -51.4990 311482.6595 -5.8282 -5.2252 PRESSURE: 46244000 -220.959 255.145 -24.1175 255.145 -47.2569 -305.346 -24.1175 -305.346 -214.317 GPRESSURE: 46244000 -205.012 324.733 -87.4518 219.465 -109.328 -430.392 -109.67 -388.986 -161.398 PRESSAVG: 46244000 -21.9944 22.7454 -48.3408 22.7454 -12.8636 11.2479 -48.3408 11.2479 0.349111 GPRESSAVG: 46244000 -21.6782 23.4698 -47.7768 23.1986 -14.658 8.76968 -48.8326 12.9581 -0.260264 TIMING: 46244000 CPU: 32023, 0.00845597/step Wall: 32023, 0.00845597/step, 8.82239 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46244000 1839.2741 10253.1996 6892.1002 84.1139 -67697.4176 -782.0961 0.0000 0.0000 22025.1870 -27385.6389 311.2971 -49410.8259 -27213.4983 310.5925 -160.8444 -158.5795 311389.9462 -11.5029 -12.1988 PRESSURE: 46244500 268.852 98.4219 338.835 98.4219 -423.761 -45.3295 338.835 -45.3295 -559.609 GPRESSURE: 46244500 211.96 140.278 65.5413 37.3902 -384.338 26.4994 329.775 12.3615 -460.626 PRESSAVG: 46244500 31.0497 -28.8111 -50.0601 -28.8111 19.8625 -18.6814 -50.0601 -18.6814 37.2036 GPRESSAVG: 46244500 31.0271 -27.7176 -49.9417 -29.771 22.2874 -19.0229 -50.067 -19.0957 35.744 TIMING: 46244500 CPU: 32027.2, 0.00839556/step Wall: 32027.2, 0.00839556/step, 8.7582 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46244500 1829.6936 10440.8644 6900.2359 82.5777 -67697.7974 -712.1260 0.0000 0.0000 21934.9051 -27221.6467 310.0211 -49156.5518 -27042.7680 310.0150 -238.1727 -211.0013 310664.2595 29.3719 29.6862 LDB: ============= START OF LOAD BALANCING ============== 32030.9 LDB: ============== END OF LOAD BALANCING =============== 32030.9 LDB: =============== DONE WITH MIGRATION ================ 32030.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32031.2 LDB: Largest compute 98 load 0.045477 is 15.2% of average load 0.299541 LDB: Average compute 0.010236 is 3.4% of average load 0.299541 LDB: TIME 32031.2 LOAD: AVG 0.299541 MAX 0.321504 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32031.2 LOAD: AVG 0.299541 MAX 0.321504 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32031.2 LOAD: AVG 0.299541 MAX 0.315984 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32031.2 LDB: =============== DONE WITH MIGRATION ================ 32031.2 Info: useSync: 1 useProxySync: 0 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 -72.6537 344.171 -255.784 344.171 -62.3516 238.471 -255.784 238.471 -269.397 GPRESSURE: 46245000 62.3274 141.55 -279.763 316.601 -55.0686 276.011 -263.812 295.582 -374.107 PRESSAVG: 46245000 2.72833 -31.2641 11.9269 -31.2641 -38.7624 -7.87529 11.9269 -7.87529 -0.321305 GPRESSAVG: 46245000 2.32642 -33.6056 13.6869 -30.0785 -39.7629 -7.41454 9.8262 -9.3524 -3.33123 TIMING: 46245000 CPU: 32031.4, 0.00841083/step Wall: 32031.4, 0.00841083/step, 8.77296 hours remaining, 3875.109375 MB of memory 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 1857.2664 10435.3234 6823.8570 78.1888 -67756.4402 -657.4746 0.0000 0.0000 22082.9812 -27136.2981 312.1140 -49219.2792 -26961.9184 310.5834 -134.8007 -122.2828 311828.3807 -12.1184 -13.5893 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46245000 PRESSURE: 46245500 73.6794 -3.02322 57.5618 -3.02322 129.753 266.907 57.5618 266.907 524.193 GPRESSURE: 46245500 94.382 104.601 -123.061 110.05 138.974 347.014 103.11 192.512 513.881 PRESSAVG: 46245500 59.1789 11.9257 33.5436 11.9257 -35.8136 -7.89631 33.5436 -7.89631 16.6117 GPRESSAVG: 46245500 58.0103 11.709 33.0267 12.2305 -33.9744 -8.17617 34.3043 -9.29243 18.7171 TIMING: 46245500 CPU: 32035.6, 0.00840617/step Wall: 32035.6, 0.00840617/step, 8.76694 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46245500 1865.8310 10386.5473 6887.1222 88.0918 -67834.9665 -571.0975 0.0000 0.0000 21942.8300 -27235.6417 310.1331 -49178.4717 -27063.0174 310.7855 242.5418 249.0790 310532.4430 13.3257 14.2510 PRESSURE: 46246000 -141.851 423.808 -106.68 423.808 -345.534 250.564 -106.68 250.564 -151.92 GPRESSURE: 46246000 -96.4696 418.721 -81.0214 292.582 -313.196 135.61 13.9571 285.114 -82.5402 PRESSAVG: 46246000 60.8902 -7.78158 -18.1686 -7.78158 -27.1599 36.0589 -18.1686 36.0589 23.8116 GPRESSAVG: 46246000 60.8917 -8.24081 -20.609 -7.52447 -24.3328 36.8842 -18.2252 36.8154 24.3577 TIMING: 46246000 CPU: 32039.9, 0.00843908/step Wall: 32039.9, 0.00843908/step, 8.80008 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46246000 1903.5619 10479.2494 6859.0110 76.3184 -67646.0860 -654.6785 0.0000 0.0000 21930.9765 -27051.6473 309.9656 -48982.6238 -26873.5883 311.6437 -213.1017 -164.0687 310809.5748 19.1806 20.3055 LDB: ============= START OF LOAD BALANCING ============== 32044.4 LDB: ============== END OF LOAD BALANCING =============== 32044.4 LDB: =============== DONE WITH MIGRATION ================ 32044.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32044.7 LDB: Largest compute 2970 load 0.042235 is 14.1% of average load 0.300181 LDB: Average compute 0.010244 is 3.4% of average load 0.300181 LDB: TIME 32044.7 LOAD: AVG 0.300181 MAX 0.322355 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32044.7 LOAD: AVG 0.300181 MAX 0.322355 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32044.7 LOAD: AVG 0.300181 MAX 0.316315 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32044.7 LDB: =============== DONE WITH MIGRATION ================ 32044.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46246500 525.4 17.4042 -308.325 17.4042 -382.854 -78.3064 -308.325 -78.3064 211.889 GPRESSURE: 46246500 584.665 -55.2526 -228.005 18.6332 -472.551 -176.206 -296.689 39.7368 290.358 PRESSAVG: 46246500 -27.12 40.3805 29.77 40.3805 71.7772 -89.1057 29.77 -89.1057 -1.46845 GPRESSAVG: 46246500 -27.3083 41.7744 31.3516 40.6293 72.4261 -89.7219 29.0826 -88.9858 -0.661844 TIMING: 46246500 CPU: 32044.1, 0.0084573/step Wall: 32044.1, 0.00845731/step, 8.81792 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46246500 1845.4551 10272.4138 6827.0741 86.6999 -67572.2690 -794.0599 0.0000 0.0000 22010.9849 -27323.7010 311.0964 -49334.6859 -27155.1776 310.3966 118.1450 134.1573 310498.2917 14.3962 14.8187 PRESSURE: 46247000 -101.939 -47.1629 209.532 -47.1629 -201.898 -315.856 209.532 -315.856 494.825 GPRESSURE: 46247000 -165.723 -45.1035 204.06 27.7598 -53.254 -290.331 190.634 -256.469 445.221 PRESSAVG: 46247000 -37.091 80.8074 42.7853 80.8074 37.3463 -20.3698 42.7853 -20.3698 -1.07321 GPRESSAVG: 46247000 -38.4431 79.5798 44.6013 79.4826 36.3578 -21.5399 43.8282 -20.5781 -2.21481 TIMING: 46247000 CPU: 32048.3, 0.00842983/step Wall: 32048.3, 0.00842983/step, 8.7881 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46247000 1833.8437 10315.8246 6875.7272 73.9585 -67756.8614 -652.6878 0.0000 0.0000 21877.6752 -27432.5200 309.2122 -49310.1952 -27267.4912 309.8597 63.6626 75.4145 310429.7647 -0.2726 -1.4334 PRESSURE: 46247500 -220.018 -99.5044 -124.588 -99.5044 -372.733 27.5248 -124.588 27.5248 668.747 GPRESSURE: 46247500 -295.212 -56.6599 -237.285 -60.4587 -319.146 -28.2731 126.115 171.153 689.09 PRESSAVG: 46247500 -20.2794 -13.8886 24.3973 -13.8886 96.5356 -8.09615 24.3973 -8.09615 11.3059 GPRESSAVG: 46247500 -21.2186 -15.3045 24.4028 -13.3747 95.0258 -7.5093 25.8866 -8.23512 11.6113 TIMING: 46247500 CPU: 32052.5, 0.00841308/step Wall: 32052.5, 0.00841308/step, 8.76947 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46247500 1872.9224 10437.3852 6811.3582 75.6487 -67974.0305 -507.7306 0.0000 0.0000 22128.6439 -27155.8027 312.7593 -49284.4466 -26975.9706 310.4767 25.3320 24.9106 312222.3479 29.1874 28.4729 LDB: ============= START OF LOAD BALANCING ============== 32057.9 LDB: ============== END OF LOAD BALANCING =============== 32057.9 LDB: =============== DONE WITH MIGRATION ================ 32057.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32058.2 LDB: Largest compute 130 load 0.042187 is 14.0% of average load 0.300497 LDB: Average compute 0.010218 is 3.4% of average load 0.300497 LDB: TIME 32058.2 LOAD: AVG 0.300497 MAX 0.32079 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32058.2 LOAD: AVG 0.300497 MAX 0.32079 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32058.2 LOAD: AVG 0.300497 MAX 0.316689 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32058.2 LDB: =============== DONE WITH MIGRATION ================ 32058.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46248000 -267.303 -44.2858 215.815 -44.2858 -23.5574 -1.33999 215.815 -1.33999 532.793 GPRESSURE: 46248000 -111.272 3.36562 403.27 -26.3361 -128.588 -185.425 155.558 66.2599 516.439 PRESSAVG: 46248000 -9.61878 19.2719 -23.2531 19.2719 42.6874 -19.8014 -23.2531 -19.8014 18.769 GPRESSAVG: 46248000 -9.64197 19.3683 -22.8424 18.1205 43.531 -19.3848 -23.3945 -19.0733 18.5058 TIMING: 46248000 CPU: 32056.7, 0.00846394/step Wall: 32056.7, 0.00846394/step, 8.8213 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46248000 1897.0116 10456.4669 6841.3459 77.3314 -67951.5098 -493.5931 0.0000 0.0000 21906.0439 -27266.9033 309.6132 -49172.9472 -27091.2135 310.7868 80.6442 92.1930 311685.9534 17.2792 17.4650 PRESSURE: 46248500 -298.693 -107.096 -64.3736 -107.096 -116.616 -38.1665 -64.3736 -38.1665 -555.712 GPRESSURE: 46248500 -313.554 -12.4931 100.169 -21.4328 -119.249 88.4151 -145.218 -33.0456 -452.077 PRESSAVG: 46248500 16.2456 -1.02819 78.7321 -1.02819 13.4256 -12.0208 78.7321 -12.0208 7.77301 GPRESSAVG: 46248500 17.1126 -0.139876 78.1718 -1.30833 11.4003 -11.5373 78.2379 -14.1608 5.71654 TIMING: 46248500 CPU: 32060.9, 0.00842567/step Wall: 32060.9, 0.00842567/step, 8.78025 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46248500 1909.9372 10390.7715 6890.3860 97.4447 -67688.5956 -759.2142 0.0000 0.0000 21705.0529 -27454.2175 306.7724 -49159.2704 -27285.9702 310.4322 -323.6737 -294.9598 311101.9703 12.4814 11.4098 PRESSURE: 46249000 128.299 -287.459 -316.978 -287.459 -312.52 -93.7154 -316.978 -93.7154 -348.1 GPRESSURE: 46249000 131.074 -156.704 -238.65 -187.797 -234.424 -74.5604 -214.561 68.9966 -329.353 PRESSAVG: 46249000 -59.159 -3.07574 48.1139 -3.07574 16.8245 -68.4927 48.1139 -68.4927 5.14476 GPRESSAVG: 46249000 -59.8074 -2.72613 46.4969 -2.50209 17.1836 -67.3126 47.5474 -68.155 5.64577 TIMING: 46249000 CPU: 32065.1, 0.0083868/step Wall: 32065.1, 0.0083868/step, 8.73858 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46249000 1883.8469 10239.5043 6827.5975 73.6707 -67839.1109 -654.8150 0.0000 0.0000 21957.4947 -27511.8117 310.3404 -49469.3063 -27343.1592 309.9593 -177.4401 -144.2344 310575.4753 -12.3966 -12.3260 PRESSURE: 46249500 -78.1048 63.5618 30.0697 63.5618 497.407 -102.629 30.0697 -102.629 230.095 GPRESSURE: 46249500 74.8586 43.7213 144.207 -39.3003 596.478 -222.334 136.27 -80.7622 83.9486 PRESSAVG: 46249500 -19.0052 39.1728 11.3639 39.1728 -26.9299 -42 11.3639 -42 -12.8642 GPRESSAVG: 46249500 -19.7752 38.6295 12.0849 39.807 -27.0226 -39.9236 12.8542 -44.3667 -13.891 TIMING: 46249500 CPU: 32069.4, 0.00844615/step Wall: 32069.4, 0.00844615/step, 8.79924 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46249500 1892.4908 10283.4971 6883.1493 89.6417 -67853.0628 -513.4402 0.0000 0.0000 21888.8531 -27328.8709 309.3702 -49217.7240 -27165.1058 308.9903 216.4657 251.7619 310433.6058 -19.5998 -20.2296 LDB: ============= START OF LOAD BALANCING ============== 32071.3 LDB: ============== END OF LOAD BALANCING =============== 32071.3 LDB: =============== DONE WITH MIGRATION ================ 32071.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32071.7 LDB: Largest compute 2942 load 0.045526 is 15.1% of average load 0.301378 LDB: Average compute 0.010237 is 3.4% of average load 0.301378 LDB: TIME 32071.7 LOAD: AVG 0.301378 MAX 0.325218 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32071.7 LOAD: AVG 0.301378 MAX 0.325218 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32071.7 LOAD: AVG 0.301378 MAX 0.317692 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32071.7 LDB: =============== DONE WITH MIGRATION ================ 32071.7 Info: useSync: 1 useProxySync: 0 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 377.114 -318.814 35.6842 -318.814 -624.742 -67.9934 35.6842 -67.9934 462.112 GPRESSURE: 46250000 341.562 -232.657 211.197 -23.5368 -507.177 22.5825 29.5133 -128.849 475.072 PRESSAVG: 46250000 0.144233 13.2192 32.4844 13.2192 3.07141 20.3146 32.4844 20.3146 11.2061 GPRESSAVG: 46250000 0.196346 15.0906 33.7744 12.7463 5.30765 21.9305 33.3988 20.0701 8.4093 TIMING: 46250000 CPU: 32073.6, 0.00842657/step Wall: 32073.6, 0.00842657/step, 8.77767 hours remaining, 3875.109375 MB of memory 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 1859.5090 10244.0232 6842.7277 74.1343 -67526.1073 -741.8163 0.0000 0.0000 21931.5240 -27316.0053 309.9733 -49247.5293 -27147.1774 309.2448 71.4947 103.1522 311611.0188 4.8072 4.6378 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46250000 PRESSURE: 46250500 467.422 -355.932 245.426 -355.932 -29.9192 25.4206 245.426 25.4206 195.13 GPRESSURE: 46250500 476.659 -389.755 156.951 -142.908 21.5377 107.61 209.88 175.058 163.539 PRESSAVG: 46250500 42.6337 66.5706 69.7388 66.5706 6.11869 36.0091 69.7388 36.0091 10.5719 GPRESSAVG: 46250500 41.3327 68.3849 69.7319 66.486 7.07098 36.2735 68.6226 37.0429 8.57769 TIMING: 46250500 CPU: 32077.8, 0.00841754/step Wall: 32077.8, 0.00841754/step, 8.76711 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46250500 1895.6446 10266.4217 6891.1772 77.2328 -67938.4804 -425.1266 0.0000 0.0000 22108.7839 -27124.3468 312.4787 -49233.1307 -26949.7335 311.0121 210.8776 220.5786 311870.5783 19.7748 18.9938 PRESSURE: 46251000 70.1878 -21.9751 -103.837 -21.9751 -208.633 -274.739 -103.837 -274.739 -12.7811 GPRESSURE: 46251000 29.8709 -79.2432 -10.6485 10.6513 -3.51414 -255.449 -90.2174 -415.683 -66.5951 PRESSAVG: 46251000 77.2465 60.0524 6.97491 60.0524 -51.5127 30.8103 6.97491 30.8103 29.107 GPRESSAVG: 46251000 76.8298 59.7984 5.93082 62.1764 -51.9572 28.4801 7.20028 29.2219 29.0132 TIMING: 46251000 CPU: 32082, 0.00839797/step Wall: 32082, 0.00839797/step, 8.74555 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46251000 1910.1881 10337.3545 6879.2121 75.2941 -67789.3777 -528.1475 0.0000 0.0000 21896.8109 -27218.6654 309.4827 -49115.4763 -27054.5832 311.2236 -50.4088 -13.4128 310652.9806 18.2803 17.9619 LDB: ============= START OF LOAD BALANCING ============== 32084.8 LDB: ============== END OF LOAD BALANCING =============== 32084.8 LDB: =============== DONE WITH MIGRATION ================ 32084.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32085.1 LDB: Largest compute 163 load 0.043914 is 14.6% of average load 0.300924 LDB: Average compute 0.010242 is 3.4% of average load 0.300924 LDB: TIME 32085.1 LOAD: AVG 0.300924 MAX 0.322234 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32085.1 LOAD: AVG 0.300924 MAX 0.322234 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32085.1 LOAD: AVG 0.300924 MAX 0.317273 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32085.1 LDB: =============== DONE WITH MIGRATION ================ 32085.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46251500 -558.906 -364.934 -30.5023 -364.934 -103.246 -90.9339 -30.5023 -90.9339 118.319 GPRESSURE: 46251500 -560.079 -279.012 26.0727 -463.03 -15.9878 -232.929 41.3068 -181.728 13.184 PRESSAVG: 46251500 17.0348 82.2114 -1.32358 82.2114 17.1497 26.8826 -1.32358 26.8826 8.71624 GPRESSAVG: 46251500 18.8772 83.3654 -0.785249 84.3662 18.0865 28.7344 -1.01796 26.8397 8.66094 TIMING: 46251500 CPU: 32086.2, 0.00847087/step Wall: 32086.2, 0.00847087/step, 8.82029 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46251500 1885.1854 10416.1566 6897.3246 72.6540 -67791.9321 -604.9849 0.0000 0.0000 21772.3274 -27353.2691 307.7233 -49125.5964 -27191.1259 310.2829 -181.2777 -187.6277 311292.7070 14.3002 15.2082 PRESSURE: 46252000 -634.136 90.5582 -80.5169 90.5582 -264.048 129.727 -80.5169 129.727 -746.457 GPRESSURE: 46252000 -573.442 13.3227 -132.196 141.987 -364.745 290.074 -20.3155 -53.7867 -755.547 PRESSAVG: 46252000 13.9786 19.4267 16.4962 19.4267 34.732 -2.41942 16.4962 -2.41942 -4.8785 GPRESSAVG: 46252000 14.5008 18.7175 16.5443 17.8968 35.427 -2.10547 16.2449 -3.91241 -5.07033 TIMING: 46252000 CPU: 32090.4, 0.00842669/step Wall: 32090.4, 0.00842669/step, 8.77312 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46252000 1874.0374 10416.2426 6855.6952 77.5770 -67693.8041 -772.4974 0.0000 0.0000 21975.6206 -27267.1287 310.5966 -49242.7494 -27094.0940 309.9562 -548.2137 -564.5778 311364.1578 14.6107 14.9525 PRESSURE: 46252500 613.312 -172.901 448.435 -172.901 -102.738 -366.779 448.435 -366.779 -664.988 GPRESSURE: 46252500 448.281 -120.501 235.873 -299.188 -66.3907 -524.443 452.41 -317.919 -431.955 PRESSAVG: 46252500 5.49547 28.9292 41.4809 28.9292 5.3114 -34.4509 41.4809 -34.4509 13.4995 GPRESSAVG: 46252500 3.63675 28.8935 39.9266 28.8496 4.31739 -36.2251 40.5286 -35.8305 13.2373 TIMING: 46252500 CPU: 32094.7, 0.0084403/step Wall: 32094.7, 0.0084403/step, 8.78612 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46252500 1852.9983 10397.0063 6839.3785 75.2674 -67659.4834 -642.9102 0.0000 0.0000 21875.5793 -27262.1638 309.1826 -49137.7432 -27095.6103 310.4638 -51.4715 -16.6882 310768.0202 8.1021 7.0638 LDB: ============= START OF LOAD BALANCING ============== 32098.3 LDB: ============== END OF LOAD BALANCING =============== 32098.3 LDB: =============== DONE WITH MIGRATION ================ 32098.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32098.6 LDB: Largest compute 2942 load 0.044784 is 14.9% of average load 0.301026 LDB: Average compute 0.010232 is 3.4% of average load 0.301026 LDB: TIME 32098.6 LOAD: AVG 0.301026 MAX 0.321845 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32098.6 LOAD: AVG 0.301026 MAX 0.321845 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32098.6 LOAD: AVG 0.301026 MAX 0.317206 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32098.6 LDB: =============== DONE WITH MIGRATION ================ 32098.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46253000 542.725 49.6066 -89.8104 49.6066 -597.618 304.371 -89.8104 304.371 -409.323 GPRESSURE: 46253000 385.77 42.5901 -17.5397 80.4289 -453.426 257.585 -236.052 255.441 -395.415 PRESSAVG: 46253000 38.0523 -26.6901 -0.119115 -26.6901 -18.1899 -11.4581 -0.119115 -11.4581 -33.9327 GPRESSAVG: 46253000 38.6507 -24.2889 0.295155 -25.3449 -15.6899 -9.9767 -0.278568 -12.7945 -35.2411 TIMING: 46253000 CPU: 32098.9, 0.0084225/step Wall: 32098.9, 0.0084225/step, 8.76641 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46253000 1864.7826 10266.3787 6899.5226 90.7340 -67862.0516 -628.9347 0.0000 0.0000 22076.9629 -27292.6057 312.0289 -49369.5685 -27122.6968 309.6888 -154.7388 -154.3568 311124.9826 -4.6901 -4.0934 PRESSURE: 46253500 705.152 29.5243 -193.56 29.5243 264.615 147.491 -193.56 147.491 256.621 GPRESSURE: 46253500 723.75 16.419 -136.834 51.71 323.593 -118.148 -129.148 172.051 144.388 PRESSAVG: 46253500 -15.0569 4.7037 -28.2435 4.7037 -49.2787 27.4462 -28.2435 27.4462 32.9318 GPRESSAVG: 46253500 -12.2313 3.53712 -25.7844 2.3347 -49.1356 25.9739 -29.8489 27.9003 31.9827 TIMING: 46253500 CPU: 32103.1, 0.00838644/step Wall: 32103.1, 0.00838644/step, 8.72772 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46253500 1841.9871 10310.4285 6866.3699 87.8707 -67735.4520 -608.0406 0.0000 0.0000 21975.4897 -27261.3467 310.5947 -49236.8364 -27084.3771 310.3296 408.7959 397.2438 312749.1702 -10.4680 -9.7947 PRESSURE: 46254000 -222.166 -87.1345 220.94 -87.1345 105.196 -305.948 220.94 -305.948 512.079 GPRESSURE: 46254000 -292.748 127.529 164.59 -78.3948 215.458 -133.707 199.889 -141.185 497.05 PRESSAVG: 46254000 52.6404 -52.1755 67.4709 -52.1755 -68.0212 30.6374 67.4709 30.6374 37.4426 GPRESSAVG: 46254000 50.9998 -50.2058 65.9568 -50.726 -66.8651 31.8528 66.5804 31.9983 37.3135 TIMING: 46254000 CPU: 32107.3, 0.00842979/step Wall: 32107.3, 0.00842979/step, 8.77166 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46254000 1893.1777 10174.1315 6946.9170 87.9947 -67821.1598 -609.0298 0.0000 0.0000 22017.0798 -27310.8890 311.1825 -49327.9688 -27133.6303 310.0252 131.7029 139.9196 310323.3414 7.3539 7.1494 LDB: ============= START OF LOAD BALANCING ============== 32111.8 LDB: ============== END OF LOAD BALANCING =============== 32111.8 LDB: =============== DONE WITH MIGRATION ================ 32111.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32112.1 LDB: Largest compute 1378 load 0.041353 is 13.8% of average load 0.299697 LDB: Average compute 0.010231 is 3.4% of average load 0.299697 LDB: TIME 32112.1 LOAD: AVG 0.299697 MAX 0.327824 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32112.1 LOAD: AVG 0.299697 MAX 0.327824 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32112.1 LOAD: AVG 0.299697 MAX 0.316061 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32112.1 LDB: =============== DONE WITH MIGRATION ================ 32112.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46254500 -382.129 536.463 192.651 536.463 -607.997 -26.406 192.651 -26.406 -125.478 GPRESSURE: 46254500 -450.768 395.344 292.567 290.66 -540.115 -44.1668 232.266 -1.25343 -102.946 PRESSAVG: 46254500 29.689 9.89262 -0.990833 9.89262 14.5057 29.3207 -0.990833 29.3207 31.6239 GPRESSAVG: 46254500 30.1278 10.0227 -0.522973 9.62989 13.8325 28.1463 -1.72855 29.4796 30.6716 TIMING: 46254500 CPU: 32111.5, 0.00843112/step Wall: 32111.5, 0.00843112/step, 8.77188 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46254500 1885.1914 10351.0077 6861.7789 77.0635 -67816.4054 -757.8017 0.0000 0.0000 21989.1535 -27410.0122 310.7878 -49399.1656 -27225.5599 309.2560 -371.8684 -364.6095 310761.6684 25.2729 24.8773 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 -271.655 -164.77 73.4672 -164.77 -641.242 112.422 73.4672 112.422 -1148.72 GPRESSURE: 46255000 -333.483 -177.626 -20.7064 -224.975 -577.008 239.329 371.243 112.069 -1106.64 PRESSAVG: 46255000 7.02563 17.2507 -21.4707 17.2507 -25.5266 -24.176 -21.4707 -24.176 -4.10045 GPRESSAVG: 46255000 6.39696 14.6239 -21.2217 15.0909 -26.6148 -23.6969 -21.2888 -25.9557 -2.08 TIMING: 46255000 CPU: 32115.7, 0.00841888/step Wall: 32115.7, 0.00841888/step, 8.75798 hours remaining, 3875.109375 MB of memory 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 1879.6418 10318.0689 6824.2789 87.4182 -67797.0884 -829.3732 0.0000 0.0000 21988.9932 -27528.0607 310.7856 -49517.0539 -27348.5961 308.5844 -687.2048 -672.3754 311692.4555 -7.5338 -7.4326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46255000 PRESSURE: 46255500 321.388 -174.035 -117.499 -174.035 131.423 -133.664 -117.499 -133.664 85.3163 GPRESSURE: 46255500 420.694 -76.2681 -56.5566 -188.954 249.642 65.4937 25.532 -136.02 -70.9074 PRESSAVG: 46255500 5.11847 -57.0718 -33.8423 -57.0718 -60.1218 21.5886 -33.8423 21.5886 6.99569 GPRESSAVG: 46255500 7.02192 -55.0021 -34.5703 -57.9326 -59.5817 21.7588 -33.6241 22.5996 7.54234 TIMING: 46255500 CPU: 32119.9, 0.00844756/step Wall: 32119.9, 0.00844756/step, 8.78663 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46255500 1885.8835 10326.4098 6792.8478 86.7750 -67942.4177 -448.8210 0.0000 0.0000 21892.0370 -27407.2857 309.4152 -49299.3227 -27231.7568 309.8271 179.3758 199.8096 311184.3099 -16.0025 -15.0058 LDB: ============= START OF LOAD BALANCING ============== 32125.3 LDB: ============== END OF LOAD BALANCING =============== 32125.3 LDB: =============== DONE WITH MIGRATION ================ 32125.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32125.6 LDB: Largest compute 2942 load 0.043495 is 14.5% of average load 0.299743 LDB: Average compute 0.010239 is 3.4% of average load 0.299743 LDB: TIME 32125.6 LOAD: AVG 0.299743 MAX 0.327045 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32125.6 LOAD: AVG 0.299743 MAX 0.327045 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32125.6 LOAD: AVG 0.299743 MAX 0.316134 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32125.6 LDB: =============== DONE WITH MIGRATION ================ 32125.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46256000 157.387 -372.439 47.429 -372.439 -78.6804 -171.813 47.429 -171.813 160.268 GPRESSURE: 46256000 217.738 -361.708 204.059 -371.945 56.1343 -36.9491 -371.906 -162.454 40.0374 PRESSAVG: 46256000 8.47025 -24.83 -59.7086 -24.83 -22.5777 13.2817 -59.7086 13.2817 -13.1684 GPRESSAVG: 46256000 6.58477 -25.1651 -59.8462 -24.5741 -24.0111 13.5965 -59.3304 13.9741 -12.7179 TIMING: 46256000 CPU: 32124.2, 0.00850222/step Wall: 32124.2, 0.00850222/step, 8.84231 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46256000 1868.9964 10292.7141 6841.4947 93.6598 -67563.1458 -660.7949 0.0000 0.0000 21878.5912 -27248.4845 309.2252 -49127.0757 -27074.3640 310.1823 79.6584 104.6365 310837.1560 -9.0920 -10.0481 PRESSURE: 46256500 515.516 379.409 55.7045 379.409 -182.336 -127.08 55.7045 -127.08 434.75 GPRESSURE: 46256500 464.874 441.622 119.868 454.517 -86.1948 -42.2407 -4.02883 -247.794 392.661 PRESSAVG: 46256500 109.052 -34.2787 -60.1867 -34.2787 -83.9139 28.9899 -60.1867 28.9899 -18.6681 GPRESSAVG: 46256500 109.536 -33.6124 -60.4752 -31.4431 -83.7447 28.3605 -59.7117 28.4436 -17.6155 TIMING: 46256500 CPU: 32128.4, 0.00841372/step Wall: 32128.4, 0.00841372/step, 8.7491 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46256500 1871.0519 10477.0529 6840.0680 95.0311 -67766.7485 -659.0267 0.0000 0.0000 22184.8466 -26957.7247 313.5537 -49142.5713 -26780.9906 310.7169 255.9767 257.1132 310698.4626 2.1568 2.7254 PRESSURE: 46257000 -111.739 78.448 -265.877 78.448 -219.375 -66.0155 -265.877 -66.0155 -111.124 GPRESSURE: 46257000 71.8282 50.8823 -197.208 95.2563 -335.51 -142.713 -182.912 69.6409 -104.614 PRESSAVG: 46257000 76.2163 -23.2926 -67.2765 -23.2926 -66.541 45.309 -67.2765 45.309 23.6722 GPRESSAVG: 46257000 76.0237 -23.0433 -67.6976 -23.8606 -66.9063 46.394 -64.9088 44.4184 23.8405 TIMING: 46257000 CPU: 32132.6, 0.00842205/step Wall: 32132.6, 0.00842205/step, 8.7566 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46257000 1878.5961 10300.3706 6849.3359 79.2645 -67780.2511 -749.4099 0.0000 0.0000 21947.3367 -27474.7570 310.1968 -49422.0938 -27303.4189 311.1050 -147.4126 -122.7651 310723.7326 11.1158 10.9860 PRESSURE: 46257500 636.646 82.2274 -30.0543 82.2274 553.637 197.982 -30.0543 197.982 721.901 GPRESSURE: 46257500 819.163 -61.2103 -38.8279 19.0765 459.863 267.286 -153.367 211.902 698.406 PRESSAVG: 46257500 38.5639 -25.9988 -2.94444 -25.9988 -31.5585 18.276 -2.94444 18.276 17.2471 GPRESSAVG: 46257500 38.7342 -25.7594 -2.88977 -25.4214 -32.8302 17.8304 -2.20746 19.4748 16.9109 TIMING: 46257500 CPU: 32136.8, 0.00846046/step Wall: 32136.8, 0.00846046/step, 8.79535 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46257500 1838.8801 10406.5714 6839.0860 74.5294 -68008.7232 -482.5378 0.0000 0.0000 22064.6330 -27267.5611 311.8546 -49332.1941 -27109.0468 310.7894 637.3948 659.1441 310091.8649 8.0842 7.6050 LDB: ============= START OF LOAD BALANCING ============== 32138.8 LDB: ============== END OF LOAD BALANCING =============== 32138.8 LDB: =============== DONE WITH MIGRATION ================ 32138.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32139.1 LDB: Largest compute 1114 load 0.045193 is 15.0% of average load 0.300993 LDB: Average compute 0.010246 is 3.4% of average load 0.300993 LDB: TIME 32139.1 LOAD: AVG 0.300993 MAX 0.325913 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32139.1 LOAD: AVG 0.300993 MAX 0.325913 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32139.1 LOAD: AVG 0.300993 MAX 0.31741 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32139.1 LDB: =============== DONE WITH MIGRATION ================ 32139.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46258000 533.42 77.7298 -385.992 77.7298 -318.458 91.4723 -385.992 91.4723 -206.543 GPRESSURE: 46258000 454.412 -102.821 -389.086 54.5061 -331.551 71.3214 -465.178 181.383 -125.016 PRESSAVG: 46258000 -6.87522 -47.6811 -38.4485 -47.6811 7.92556 11.2148 -38.4485 11.2148 46.3953 GPRESSAVG: 46258000 -8.69823 -44.9046 -36.6159 -48.1867 9.42533 10.5589 -37.6191 11.5532 47.2862 TIMING: 46258000 CPU: 32141, 0.0084446/step Wall: 32141, 0.0084446/step, 8.77769 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46258000 1902.4136 10255.7270 6862.3401 77.0058 -68021.4172 -503.5472 0.0000 0.0000 22072.9196 -27354.5584 311.9718 -49427.4779 -27178.4765 310.2160 2.8063 -0.7185 310640.3930 15.8152 16.0044 PRESSURE: 46258500 116.108 -414.734 -33.6286 -414.734 -71.5665 481.293 -33.6286 481.293 -187.75 GPRESSURE: 46258500 224.902 -311.276 -92.5834 -331.32 -75.6121 492.743 180.528 267.784 -282.125 PRESSAVG: 46258500 25.1107 -52.1717 -16.729 -52.1717 -31.7903 52.6556 -16.729 52.6556 1.43833 GPRESSAVG: 46258500 28.8302 -52.6076 -18.0151 -50.7206 -30.704 53.6254 -13.3353 52.3917 -0.447657 TIMING: 46258500 CPU: 32145.2, 0.00837519/step Wall: 32145.2, 0.00837519/step, 8.70438 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46258500 1867.8739 10349.8960 6898.7791 76.9697 -68088.6464 -462.1420 0.0000 0.0000 22110.5525 -27246.7172 312.5036 -49357.2697 -27068.1615 310.5452 -47.7364 -44.2785 310194.8916 -1.7471 -0.7738 PRESSURE: 46259000 -141.629 135.096 -542.466 135.096 323.637 165.387 -542.466 165.387 -161.323 GPRESSURE: 46259000 -132.978 362.711 -548.654 126.488 393 233.98 -761.216 41.5016 -154.714 PRESSAVG: 46259000 59.992 2.69819 -14.8942 2.69819 -33.6643 -24.7516 -14.8942 -24.7516 19.9575 GPRESSAVG: 46259000 60.157 3.37616 -14.1994 0.101563 -35.396 -24.6007 -18.7589 -25.3035 19.3911 TIMING: 46259000 CPU: 32149.5, 0.00843705/step Wall: 32149.5, 0.00843705/step, 8.7675 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46259000 1905.5340 10152.5881 6874.1956 88.6911 -67965.9572 -478.3215 0.0000 0.0000 22166.4245 -27256.8454 313.2933 -49423.2699 -27083.3883 310.6628 6.8947 35.1027 310315.5723 15.4284 14.7173 LDB: ============= START OF LOAD BALANCING ============== 32152.3 LDB: ============== END OF LOAD BALANCING =============== 32152.3 LDB: =============== DONE WITH MIGRATION ================ 32152.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32152.6 LDB: Largest compute 2942 load 0.042380 is 14.1% of average load 0.299695 LDB: Average compute 0.010221 is 3.4% of average load 0.299695 LDB: TIME 32152.6 LOAD: AVG 0.299695 MAX 0.324802 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32152.6 LOAD: AVG 0.299695 MAX 0.324802 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32152.6 LOAD: AVG 0.299695 MAX 0.316038 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32152.6 LDB: =============== DONE WITH MIGRATION ================ 32152.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46259500 575.82 -20.0719 468.093 -20.0719 339.011 -56.582 468.093 -56.582 -11.7668 GPRESSURE: 46259500 483.389 61.2863 356.855 255.447 328.335 -111.357 318.912 -174.8 65.3339 PRESSAVG: 46259500 36.598 30.4172 29.2345 30.4172 -54.6967 -56.0513 29.2345 -56.0513 -20.505 GPRESSAVG: 46259500 35.1026 29.6224 27.2066 31.8622 -54.4766 -55.0507 29.0221 -57.524 -20.6332 TIMING: 46259500 CPU: 32153.7, 0.00842596/step Wall: 32153.7, 0.00842596/step, 8.75481 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46259500 1902.9404 10445.3239 6854.9985 84.6033 -67958.4650 -583.9444 0.0000 0.0000 22121.5853 -27132.9580 312.6596 -49254.5433 -26960.5497 310.4566 301.0214 292.3527 310526.7581 -12.8679 -13.3357 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 350.353 11.2626 180.949 11.2625 498.672 -203.953 180.949 -203.953 284.266 GPRESSURE: 46260000 423.3 102.129 352.591 74.1258 541.05 -255.293 269.297 -29.9707 205.196 PRESSAVG: 46260000 79.7722 39.5827 -22.7503 39.5827 -97.9721 33.2741 -22.7503 33.2741 -22.6718 GPRESSAVG: 46260000 79.0619 38.3307 -22.3468 39.5706 -98.6552 31.0107 -21.4641 34.939 -22.1307 TIMING: 46260000 CPU: 32157.9, 0.00843336/step Wall: 32157.9, 0.00843335/step, 8.76132 hours remaining, 3875.109375 MB of memory 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 1849.7188 10408.7759 6853.3252 86.5128 -68093.1660 -301.7591 0.0000 0.0000 21939.8155 -27256.7769 310.0905 -49196.5924 -27089.2339 311.8842 377.7636 389.8486 311598.9349 -13.6239 -13.9080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46260000 PRESSURE: 46260500 124.814 470.242 419.629 470.242 175.648 312.331 419.629 312.331 254.98 GPRESSURE: 46260500 185.145 468.462 426.293 242.685 202.318 389.82 509.333 190.117 229.528 PRESSAVG: 46260500 4.18609 43.3786 10.9567 43.3786 -26.7785 -29.6461 10.9567 -29.6461 -3.41461 GPRESSAVG: 46260500 4.98006 42.6529 9.18486 42.1101 -26.7108 -27.7595 8.82568 -28.3661 -3.20043 TIMING: 46260500 CPU: 32162.1, 0.00843566/step Wall: 32162.1, 0.00843566/step, 8.76254 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46260500 1910.0019 10293.7343 6826.7834 84.8460 -67883.2286 -549.9325 0.0000 0.0000 21937.3883 -27380.4073 310.0562 -49317.7956 -27210.9244 310.3912 185.1477 205.6636 310237.3653 -8.6690 -8.3104 LDB: ============= START OF LOAD BALANCING ============== 32165.8 LDB: ============== END OF LOAD BALANCING =============== 32165.8 LDB: =============== DONE WITH MIGRATION ================ 32165.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32166.1 LDB: Largest compute 2942 load 0.045817 is 15.3% of average load 0.299068 LDB: Average compute 0.010220 is 3.4% of average load 0.299068 LDB: TIME 32166.1 LOAD: AVG 0.299068 MAX 0.320992 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32166.1 LOAD: AVG 0.299068 MAX 0.320992 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32166.1 LOAD: AVG 0.299068 MAX 0.315413 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32166.1 LDB: =============== DONE WITH MIGRATION ================ 32166.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46261000 95.095 245.469 20.0581 245.469 -650.285 -96.1832 20.0581 -96.1832 -28.9448 GPRESSURE: 46261000 -14.6336 231.463 -58.5541 241.752 -670.508 35.5824 -17.5313 -205.688 139.533 PRESSAVG: 46261000 30.0038 22.8997 -27.3796 22.8997 -7.50991 55.7231 -27.3796 55.7231 10.6224 GPRESSAVG: 46261000 28.6302 23.8931 -25.9118 23.0874 -5.24368 56.0711 -27.8742 54.4237 10.7613 TIMING: 46261000 CPU: 32166.3, 0.00844439/step Wall: 32166.3, 0.00844439/step, 8.77044 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46261000 1856.4771 10322.6308 6878.0445 81.7175 -67684.2619 -721.8713 0.0000 0.0000 22000.3146 -27266.9487 310.9456 -49267.2633 -27095.4175 310.0431 -194.7115 -181.8696 309649.0401 11.0388 11.3826 PRESSURE: 46261500 -637.848 -132.961 -254.16 -132.961 448.744 -14.5059 -254.16 -14.5059 -253.015 GPRESSURE: 46261500 -490.637 -77.5236 -254.601 -12.6582 160.528 122.543 -482.486 -32.2007 -177.29 PRESSAVG: 46261500 55.629 32.7491 -97.1134 32.7491 -38.9019 -10.7325 -97.1134 -10.7325 -19.1101 GPRESSAVG: 46261500 56.9799 33.1241 -95.8131 32.5066 -41.1509 -10.1928 -99.0276 -9.31445 -19.1846 TIMING: 46261500 CPU: 32170.6, 0.00846273/step Wall: 32170.6, 0.00846272/step, 8.7883 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46261500 1868.3997 10359.7688 6817.8854 79.5577 -67917.5365 -481.7898 0.0000 0.0000 21923.3149 -27350.3997 309.8573 -49273.7146 -27183.1883 310.4198 -147.3726 -169.1330 312017.4852 -0.7944 -1.1185 PRESSURE: 46262000 -321.491 172.701 94.8107 172.701 -287.022 -124.398 94.8107 -124.398 182.33 GPRESSURE: 46262000 -230.427 290.078 353.545 36.6376 -241.538 -39.9594 -15.5328 -189.935 109.543 PRESSAVG: 46262000 -1.74411 46.8712 -0.765673 46.8712 -34.2253 -116.199 -0.765673 -116.199 -20.3787 GPRESSAVG: 46262000 -3.93904 45.748 -4.47201 50.1034 -32.0772 -116.056 -0.930223 -116.987 -20.308 TIMING: 46262000 CPU: 32174.8, 0.00846601/step Wall: 32174.8, 0.00846601/step, 8.79054 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46262000 1879.9347 10375.2727 6807.2882 76.7028 -67539.1129 -622.9695 0.0000 0.0000 21965.4468 -27057.4372 310.4528 -49022.8840 -26883.0787 309.8843 -142.0610 -120.8073 313267.0732 -18.7827 -18.7747 LDB: ============= START OF LOAD BALANCING ============== 32179.3 LDB: ============== END OF LOAD BALANCING =============== 32179.3 LDB: =============== DONE WITH MIGRATION ================ 32179.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32179.6 LDB: Largest compute 2942 load 0.048465 is 16.1% of average load 0.300324 LDB: Average compute 0.010268 is 3.4% of average load 0.300324 LDB: TIME 32179.6 LOAD: AVG 0.300324 MAX 0.332588 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32179.6 LOAD: AVG 0.300324 MAX 0.332588 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32179.6 LOAD: AVG 0.300324 MAX 0.316665 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32179.6 LDB: =============== DONE WITH MIGRATION ================ 32179.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46262500 -559.755 -421.275 178.886 -421.275 -187.98 239.542 178.886 239.542 -219.882 GPRESSURE: 46262500 -410.481 -164.131 307.54 -80.2264 -213.761 80.3583 -12.2685 330.2 -244.917 PRESSAVG: 46262500 17.8293 15.7057 -23.1231 15.7057 7.36181 -11.8861 -23.1231 -11.8861 4.2478 GPRESSAVG: 46262500 18.4378 18.5392 -20.3198 15.6588 4.6345 -13.2092 -22.5081 -10.6162 4.28608 TIMING: 46262500 CPU: 32179, 0.00849463/step Wall: 32179, 0.00849463/step, 8.81908 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46262500 1871.8785 10426.5049 6843.1551 86.8201 -67769.3921 -576.1042 0.0000 0.0000 22107.6399 -27009.4978 312.4625 -49117.1376 -26829.8623 311.1499 -322.5387 -289.7197 311243.6842 9.8130 9.1194 PRESSURE: 46263000 -505.998 -94.312 -145.264 -94.312 306.543 330.617 -145.264 330.617 630.747 GPRESSURE: 46263000 -431.22 109.191 20.7944 68.6121 199.88 298.354 -328.771 208.795 642.315 PRESSAVG: 46263000 54.6185 14.1655 -13.5733 14.1655 -74.286 -21.0505 -13.5733 -21.0505 -11.7463 GPRESSAVG: 46263000 53.0006 12.8876 -15.2903 13.1612 -74.9641 -19.9125 -11.6173 -19.9208 -13.0166 TIMING: 46263000 CPU: 32183.3, 0.00847887/step Wall: 32183.3, 0.00847887/step, 8.80154 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46263000 1854.3368 10332.9751 6849.7128 72.9527 -67769.8175 -631.0445 0.0000 0.0000 21982.2023 -27308.6822 310.6896 -49290.8845 -27132.9323 311.2514 143.7638 136.9917 311367.4133 -10.4712 -11.6600 PRESSURE: 46263500 52.1076 256.558 141.337 256.558 136.495 -162.07 141.337 -162.07 -303.212 GPRESSURE: 46263500 126.708 151.494 145.38 154.029 217.246 -105.669 170.095 187.216 -401.117 PRESSAVG: 46263500 30.6912 -45.2501 -10.01 -45.2501 -4.93561 27.6381 -10.01 27.6381 2.27953 GPRESSAVG: 46263500 31.8497 -47.1828 -11.2178 -45.4216 -3.56473 27.196 -10.5153 26.8652 2.7912 TIMING: 46263500 CPU: 32187.5, 0.00850874/step Wall: 32187.5, 0.00850874/step, 8.83137 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46263500 1879.2223 10202.3925 6827.3807 80.8836 -67890.9828 -504.3579 0.0000 0.0000 22160.6388 -27244.8227 313.2116 -49405.4615 -27067.3972 310.6859 -38.2032 -19.0542 311575.6527 9.3450 10.3587 LDB: ============= START OF LOAD BALANCING ============== 32192.9 LDB: ============== END OF LOAD BALANCING =============== 32192.9 LDB: =============== DONE WITH MIGRATION ================ 32192.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32193.2 LDB: Largest compute 388 load 0.044321 is 14.7% of average load 0.300783 LDB: Average compute 0.010244 is 3.4% of average load 0.300783 LDB: TIME 32193.2 LOAD: AVG 0.300783 MAX 0.324364 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32193.2 LOAD: AVG 0.300783 MAX 0.324364 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32193.2 LOAD: AVG 0.300783 MAX 0.317118 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32193.3 LDB: =============== DONE WITH MIGRATION ================ 32193.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46264000 135.743 -578.708 48.4797 -578.708 184.668 -237.694 48.4797 -237.694 5.32078 GPRESSURE: 46264000 23.6074 -505.778 130.076 -575.651 148.283 -313.08 34.8656 -273.629 174.088 PRESSAVG: 46264000 -17.1155 76.1116 -27.219 76.1116 8.82145 -74.847 -27.219 -74.847 10.5496 GPRESSAVG: 46264000 -20.4021 77.918 -25.9273 76.6754 9.1273 -76.0911 -26.6619 -75.0431 11.353 TIMING: 46264000 CPU: 32191.8, 0.00853208/step Wall: 32191.8, 0.00853208/step, 8.8544 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46264000 1838.8078 10399.2816 6844.7959 89.6595 -67589.5439 -607.1452 0.0000 0.0000 21866.2222 -27157.9222 309.0504 -49024.1443 -26988.6605 310.9125 108.5773 115.3259 311950.0664 0.7519 0.0260 PRESSURE: 46264500 -606.603 58.5984 -240.756 58.5984 -544.524 -14.9287 -240.756 -14.9287 -263.624 GPRESSURE: 46264500 -537.238 102.853 -90.3595 101.881 -475.717 -80.8709 -345.391 -98.1248 -256.236 PRESSAVG: 46264500 28.9542 30.9193 6.85923 30.9193 -32.0694 11.039 6.85923 11.039 2.22195 GPRESSAVG: 46264500 28.6359 30.4071 7.53898 29.1456 -31.6078 10.2713 7.03885 10.1123 2.09369 TIMING: 46264500 CPU: 32196, 0.00849428/step Wall: 32196, 0.00849428/step, 8.814 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46264500 1852.4150 10310.9013 6834.1930 72.9411 -67821.2858 -613.3695 0.0000 0.0000 22023.6209 -27340.5839 311.2750 -49364.2049 -27171.7784 310.8373 -471.5838 -423.0638 311609.2478 -0.2978 -0.2927 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 -209.986 82.6191 205.038 82.6191 -254.713 -201.283 205.038 -201.283 28.3253 GPRESSURE: 46265000 -256.444 66.3426 441.885 149.125 -215.516 -84.7892 399.811 -328.796 50.0335 PRESSAVG: 46265000 16.361 98.7186 47.0574 98.7186 -49.7085 -62.9733 47.0574 -62.9733 -15.3148 GPRESSAVG: 46265000 16.6296 100.546 48.7428 97.6714 -50.0616 -64.0065 48.2063 -61.5044 -15.3791 TIMING: 46265000 CPU: 32200.2, 0.00840724/step Wall: 32200.2, 0.00840723/step, 8.7225 hours remaining, 3875.109375 MB of memory 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 1888.7289 10492.7613 6832.6124 86.2173 -67578.9863 -747.2586 0.0000 0.0000 21909.0531 -27116.8720 309.6557 -49025.9251 -26946.1633 310.5387 -145.4578 -140.6421 312292.2366 -16.2208 -16.2704 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46265000 PRESSURE: 46265500 -18.1659 106.997 197.697 106.997 165.374 -15.4469 197.697 -15.4469 -351.185 GPRESSURE: 46265500 -95.0427 -33.9524 139.507 234.57 243.29 -12.0905 65.8238 144.753 -243.665 PRESSAVG: 46265500 -3.54106 57.8427 52.3379 57.8427 11.8968 -58.4517 52.3379 -58.4517 -16.921 GPRESSAVG: 46265500 -1.99701 57.4441 51.553 58.707 11.9975 -57.2304 51.1702 -59.8499 -15.1592 TIMING: 46265500 CPU: 32204.4, 0.00840623/step Wall: 32204.4, 0.00840623/step, 8.7203 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46265500 1904.3744 10376.6481 6827.5584 87.6755 -67806.6509 -509.2943 0.0000 0.0000 21811.2465 -27308.4422 308.2734 -49119.6887 -27143.9021 310.2298 -67.9924 -31.8059 310580.7688 -2.8551 -1.7196 LDB: ============= START OF LOAD BALANCING ============== 32206.4 LDB: ============== END OF LOAD BALANCING =============== 32206.4 LDB: =============== DONE WITH MIGRATION ================ 32206.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32206.8 LDB: Largest compute 2942 load 0.042943 is 14.3% of average load 0.300066 LDB: Average compute 0.010259 is 3.4% of average load 0.300066 LDB: TIME 32206.8 LOAD: AVG 0.300066 MAX 0.324962 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32206.8 LOAD: AVG 0.300066 MAX 0.324962 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32206.8 LOAD: AVG 0.300066 MAX 0.316551 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32206.8 LDB: =============== DONE WITH MIGRATION ================ 32206.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46266000 -154.516 132.528 -187.734 132.528 640.495 134.007 -187.734 134.007 -235.532 GPRESSURE: 46266000 -10.0886 201.289 -53.236 -27.543 387.125 179.494 -421.244 39.0463 -73.4965 PRESSAVG: 46266000 64.3444 100.882 26.5368 100.882 48.8312 -6.57979 26.5368 -6.57979 13.4114 GPRESSAVG: 46266000 64.6143 100.986 24.8701 99.0093 49.2953 -5.86353 27.2488 -6.507 12.6185 TIMING: 46266000 CPU: 32208.7, 0.00845682/step Wall: 32208.7, 0.00845682/step, 8.7716 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46266000 1901.7240 10527.7431 6868.7656 80.2687 -67747.8320 -727.3708 0.0000 0.0000 21977.0400 -27119.6613 310.6166 -49096.7013 -26955.9997 311.3800 83.4821 101.1799 310890.0642 42.1957 42.1761 PRESSURE: 46266500 -554.4 336.905 -313.324 336.905 -360.712 164.178 -313.324 164.178 420.61 GPRESSURE: 46266500 -569.906 339.479 -316.755 395.531 -319.115 -8.50422 -225.353 -6.05835 413.717 PRESSAVG: 46266500 21.2272 70.9243 -11.7418 70.9243 29.983 13.5054 -11.7418 13.5054 -10.0635 GPRESSAVG: 46266500 21.04 71.1707 -12.4493 72.0825 28.8903 14.1912 -9.37408 11.4854 -10.7014 TIMING: 46266500 CPU: 32212.9, 0.00845473/step Wall: 32212.9, 0.00845474/step, 8.76827 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46266500 1851.0112 10466.3593 6827.1829 75.9570 -67611.6398 -811.5992 0.0000 0.0000 21933.0449 -27269.6837 309.9948 -49202.7286 -27101.2383 311.3980 -164.8339 -158.4346 310894.5514 13.7156 13.0763 PRESSURE: 46267000 -1028.95 231.385 146.982 231.385 -576.217 -1.3596 146.982 -1.3596 -790.263 GPRESSURE: 46267000 -868.966 130.61 152.416 238.84 -638.276 78.7295 -27.0645 -121.621 -845.495 PRESSAVG: 46267000 59.9699 87.4568 9.23623 87.4568 -16.3751 0.605078 9.23623 0.605078 -17.91 GPRESSAVG: 46267000 58.0648 88.148 9.69559 85.3999 -17.1833 0.47247 7.28799 1.71589 -17.5915 TIMING: 46267000 CPU: 32217.2, 0.00857712/step Wall: 32217.2, 0.00857712/step, 8.89399 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46267000 1890.7001 10301.4345 6819.5749 75.0467 -67562.1268 -918.5777 0.0000 0.0000 22140.1673 -27253.7811 312.9222 -49393.9484 -27078.1448 310.6146 -798.4762 -784.2457 310279.4980 8.5616 7.7633 LDB: ============= START OF LOAD BALANCING ============== 32220 LDB: ============== END OF LOAD BALANCING =============== 32220 LDB: =============== DONE WITH MIGRATION ================ 32220 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32220.4 LDB: Largest compute 2942 load 0.042490 is 14.1% of average load 0.301150 LDB: Average compute 0.010230 is 3.4% of average load 0.301150 LDB: TIME 32220.4 LOAD: AVG 0.30115 MAX 0.328707 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32220.4 LOAD: AVG 0.30115 MAX 0.328707 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32220.4 LOAD: AVG 0.30115 MAX 0.317091 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32220.4 LDB: =============== DONE WITH MIGRATION ================ 32220.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46267500 -239.553 21.6294 -194.456 21.6294 247.72 178.418 -194.456 178.418 317.914 GPRESSURE: 46267500 -81.8831 30.3919 -77.6855 184.988 190.542 292.741 -144.464 83.3002 305.162 PRESSAVG: 46267500 29.7448 1.56639 38.6302 1.56639 -77.7254 37.8918 38.6302 37.8918 -26.1929 GPRESSAVG: 46267500 28.3675 4.4097 39.7297 0.745481 -75.4818 39.1216 38.7077 37.2925 -25.4157 TIMING: 46267500 CPU: 32221.4, 0.00845859/step Wall: 32221.4, 0.00845859/step, 8.76991 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46267500 1891.9456 10359.0915 6801.5154 93.5987 -67466.8347 -900.5953 0.0000 0.0000 22051.3589 -27169.9198 311.6670 -49221.2787 -26995.2868 311.1622 108.6936 137.9400 310948.0504 -24.7245 -24.1767 PRESSURE: 46268000 403.442 322.697 68.67 322.697 53.2729 191.839 68.67 191.839 -316.37 GPRESSURE: 46268000 531.293 331.83 12.0497 171.358 58.1274 282.356 98.229 -49.555 -376.921 PRESSAVG: 46268000 42.2437 33.7786 11.6232 33.7786 -62.707 -14.4081 11.6232 -14.4081 5.52305 GPRESSAVG: 46268000 43.1383 32.4179 11.9676 33.4739 -63.6293 -17.1021 12.4875 -13.4055 4.94561 TIMING: 46268000 CPU: 32225.7, 0.00850634/step Wall: 32225.7, 0.00850634/step, 8.81824 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46268000 1869.1605 10270.2963 6796.6764 94.6126 -67651.6037 -581.7614 0.0000 0.0000 21820.2070 -27382.4124 308.4000 -49202.6193 -27214.0203 310.5698 46.7816 70.8332 311364.6779 -4.9801 -5.1818 PRESSURE: 46268500 289.757 176.114 197.626 176.114 -424.286 146.883 197.626 146.883 7.23124 GPRESSURE: 46268500 333.97 124.274 310.09 538.885 -446.978 192.918 378.218 -27.178 -7.70175 PRESSAVG: 46268500 73.2118 15.3204 51.3845 15.3204 -68.8196 29.7744 51.3845 29.7744 -4.34661 GPRESSAVG: 46268500 74.5067 12.7895 52.4432 15.9562 -66.7031 31.5971 51.5716 30.2104 -6.55451 TIMING: 46268500 CPU: 32229.9, 0.0084876/step Wall: 32229.9, 0.0084876/step, 8.79763 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46268500 1848.3357 10292.2123 6826.0360 91.3491 -67896.8119 -567.2311 0.0000 0.0000 22076.4303 -27329.6797 312.0214 -49406.1099 -27146.8970 310.6644 -42.4326 -40.2367 310847.6318 0.0152 0.4164 LDB: ============= START OF LOAD BALANCING ============== 32233.6 LDB: ============== END OF LOAD BALANCING =============== 32233.6 LDB: =============== DONE WITH MIGRATION ================ 32233.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32233.9 LDB: Largest compute 2865 load 0.044558 is 14.8% of average load 0.300134 LDB: Average compute 0.010241 is 3.4% of average load 0.300134 LDB: TIME 32233.9 LOAD: AVG 0.300134 MAX 0.327223 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32233.9 LOAD: AVG 0.300134 MAX 0.327223 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32233.9 LOAD: AVG 0.300134 MAX 0.31602 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32233.9 LDB: =============== DONE WITH MIGRATION ================ 32233.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46269000 -39.4653 -3.99052 -35.7442 -3.99052 -185.857 316.413 -35.7442 316.413 -115.028 GPRESSURE: 46269000 -38.7354 173.968 41.0916 -69.0604 -167.511 191.865 -248.853 285.607 -91.9255 PRESSAVG: 46269000 33.4081 36.3384 24.4043 36.3384 -17.1371 51.1739 24.4043 51.1739 -10.9721 GPRESSAVG: 46269000 32.8641 34.2544 22.8543 34.7202 -18.537 50.3148 24.424 50.3602 -11.2603 TIMING: 46269000 CPU: 32234.2, 0.0084813/step Wall: 32234.2, 0.0084813/step, 8.78993 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46269000 1896.3604 10488.6501 6869.4090 92.7231 -67696.4056 -722.8518 0.0000 0.0000 21918.4099 -27153.7049 309.7880 -49072.1147 -26976.4260 311.6628 -113.4502 -99.3905 309913.0362 1.7663 1.0223 PRESSURE: 46269500 289.881 -75.4271 83.0403 -75.4271 -315.35 -141.795 83.0403 -141.795 265.124 GPRESSURE: 46269500 111.73 91.9235 39.0258 14.3066 -247.152 -183.274 186.266 -186.231 389.003 PRESSAVG: 46269500 0.0295618 47.1269 -53.0255 47.1269 -25.0429 -29.7999 -53.0255 -29.7999 2.04734 GPRESSAVG: 46269500 2.57325 48.4929 -51.6058 44.9778 -25.9317 -29.0712 -52.9303 -32.0073 2.12196 TIMING: 46269500 CPU: 32238.4, 0.00845389/step Wall: 32238.4, 0.00845389/step, 8.76035 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46269500 1903.9621 10371.6024 6840.3885 75.3277 -67772.9959 -800.6757 0.0000 0.0000 21910.7372 -27471.6537 309.6795 -49382.3909 -27302.6866 310.4175 79.8853 84.5268 310948.0863 -7.6553 -7.0788 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 -125.535 236.303 -203.6 236.303 -442.61 79.608 -203.6 79.608 133.338 GPRESSURE: 46270000 -81.2638 176.159 -90.5959 391.319 -353.591 108.94 -242.522 15.3384 100.246 PRESSAVG: 46270000 20.5035 90.0784 -22.1831 90.0784 -14.5747 21.6804 -22.1831 21.6804 9.78944 GPRESSAVG: 46270000 21.2301 87.808 -22.3823 88.8142 -13.9928 22.1021 -25.0174 23.3061 8.84352 TIMING: 46270000 CPU: 32242.7, 0.00855183/step Wall: 32242.7, 0.00855183/step, 8.86064 hours remaining, 3875.109375 MB of memory 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 1878.7117 10370.8886 6836.8015 76.0912 -68031.2195 -493.8019 0.0000 0.0000 22041.8818 -27320.6467 311.5331 -49362.5284 -27151.4629 310.2909 -144.9356 -111.5362 311587.3655 5.2394 5.3603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46270000 LDB: ============= START OF LOAD BALANCING ============== 32247.2 LDB: ============== END OF LOAD BALANCING =============== 32247.2 LDB: =============== DONE WITH MIGRATION ================ 32247.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32247.5 LDB: Largest compute 2865 load 0.045970 is 15.4% of average load 0.299363 LDB: Average compute 0.010221 is 3.4% of average load 0.299363 LDB: TIME 32247.5 LOAD: AVG 0.299363 MAX 0.320842 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32247.5 LOAD: AVG 0.299363 MAX 0.320842 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32247.5 LOAD: AVG 0.299363 MAX 0.315686 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32247.5 LDB: =============== DONE WITH MIGRATION ================ 32247.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46270500 293.133 -17.696 -265.511 -17.696 56.8544 114.115 -265.511 114.115 177.663 GPRESSURE: 46270500 233.94 -99.1095 -138.344 6.85792 105.86 73.5077 -91.5017 159.916 191.326 PRESSAVG: 46270500 -16.7465 116.982 -17.4645 116.982 4.05469 34.9845 -17.4645 34.9845 3.90124 GPRESSAVG: 46270500 -15.6305 117.82 -17.9839 117.171 3.0064 34.7881 -17.9713 35.0988 5.06295 TIMING: 46270500 CPU: 32246.9, 0.00849433/step Wall: 32246.9, 0.00849433/step, 8.79989 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46270500 1848.0189 10390.5924 6839.1815 89.0615 -67816.8368 -697.4516 0.0000 0.0000 21988.1199 -27359.3143 310.7732 -49347.4342 -27176.2074 310.3828 175.8835 177.0416 311120.9235 -2.9302 -2.5204 PRESSURE: 46271000 -206.985 203.142 275.006 203.142 -381.932 291.854 275.006 291.854 -20.847 GPRESSURE: 46271000 -177.108 229.606 236.734 198.043 -290.086 256.738 71.5459 395.38 -55.1514 PRESSAVG: 46271000 -28.7497 40.1549 -39.9683 40.1549 -2.88181 17.916 -39.9683 17.916 -20.3088 GPRESSAVG: 46271000 -31.2804 39.8289 -41.5184 37.5389 -2.5997 17.7906 -37.359 19.2806 -20.3365 TIMING: 46271000 CPU: 32251.1, 0.00843598/step Wall: 32251.1, 0.00843598/step, 8.73827 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46271000 1917.6155 10349.3403 6854.3318 80.7993 -67941.6992 -604.1173 0.0000 0.0000 21937.2267 -27406.5029 310.0539 -49343.7295 -27225.2684 310.2007 -203.2549 -174.1150 311101.7705 -17.3134 -18.0722 PRESSURE: 46271500 222.823 661.188 -268.275 661.188 -340.941 35.0758 -268.275 35.0758 -43.1854 GPRESSURE: 46271500 240.172 553.965 -361.527 696.196 -232.01 143.943 -92.5689 -227 -127.072 PRESSAVG: 46271500 -4.01289 93.8415 -42.8843 93.8415 -81.2991 40.6913 -42.8843 40.6913 -3.71752 GPRESSAVG: 46271500 -3.45819 93.9965 -45.1989 93.6152 -79.9783 41.1762 -43.8012 39.8124 -3.09931 TIMING: 46271500 CPU: 32255.4, 0.00845684/step Wall: 32255.4, 0.00845684/step, 8.75871 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46271500 1856.9083 10482.9635 6829.5949 85.5129 -67743.2919 -715.0054 0.0000 0.0000 22035.4722 -27167.8456 311.4425 -49203.3178 -26988.8412 310.8987 -53.7676 -39.6364 311161.9497 -29.6765 -28.8453 LDB: ============= START OF LOAD BALANCING ============== 32260.7 LDB: ============== END OF LOAD BALANCING =============== 32260.7 LDB: =============== DONE WITH MIGRATION ================ 32260.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32261 LDB: Largest compute 2970 load 0.046784 is 15.5% of average load 0.301114 LDB: Average compute 0.010280 is 3.4% of average load 0.301114 LDB: TIME 32261 LOAD: AVG 0.301114 MAX 0.326481 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32261.1 LOAD: AVG 0.301114 MAX 0.326481 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32261.1 LOAD: AVG 0.301114 MAX 0.315391 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32261.1 LDB: =============== DONE WITH MIGRATION ================ 32261.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46272000 334.051 -320.01 -449.182 -320.01 309.636 76.3764 -449.182 76.3764 -337.724 GPRESSURE: 46272000 547.777 -267.413 -559.906 -116.955 330.992 374.358 -283.614 132.132 -478.081 PRESSAVG: 46272000 34.6334 15.7119 -7.10648 15.7119 -14.505 -43.0647 -7.10648 -43.0647 -12.2877 GPRESSAVG: 46272000 34.1933 15.5752 -8.87294 15.6874 -14.5847 -44.0941 -7.4794 -41.545 -12.7965 TIMING: 46272000 CPU: 32259.6, 0.00847998/step Wall: 32259.6, 0.00847998/step, 8.78149 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46272000 1895.9695 10382.7663 6819.1746 75.2731 -67776.8964 -790.7741 0.0000 0.0000 21864.9517 -27529.5353 309.0324 -49394.4870 -27365.6916 311.6062 101.9878 133.5627 311021.0421 2.6136 2.2707 PRESSURE: 46272500 166.935 -338.819 93.6929 -338.819 -21.8832 -105.217 93.6929 -105.217 161.445 GPRESSURE: 46272500 217.889 -339.211 -45.9007 -452.811 107.417 -91.9988 129.728 -268.258 149.643 PRESSAVG: 46272500 41.3685 -9.07066 12.9142 -9.07066 -65.2317 -25.8227 12.9142 -25.8227 11.1556 GPRESSAVG: 46272500 42.4026 -6.87624 12.2782 -8.58909 -65.3187 -26.5726 12.8222 -26.7489 12.1334 TIMING: 46272500 CPU: 32263.8, 0.0084668/step Wall: 32263.8, 0.0084668/step, 8.76667 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46272500 1843.0606 10352.9719 6861.2369 93.9968 -67766.9256 -665.9899 0.0000 0.0000 21883.5691 -27398.0801 309.2955 -49281.6493 -27238.6758 310.1019 102.1655 158.3165 309768.2299 -4.2359 -3.5942 PRESSURE: 46273000 -137.146 -276.249 -238.015 -276.249 -335.313 250.253 -238.015 250.253 190.122 GPRESSURE: 46273000 43.041 -407.145 -138.18 -201.003 -288.878 99.1176 -99.8486 200.681 78.3753 PRESSAVG: 46273000 60.9445 5.83481 -8.4901 5.83481 -5.2589 -77.5654 -8.4901 -77.5654 -17.947 GPRESSAVG: 46273000 61.4337 8.26747 -7.75176 4.90925 -6.89538 -79.2376 -5.69194 -78.3579 -19.1633 TIMING: 46273000 CPU: 32268, 0.00842685/step Wall: 32268, 0.00842685/step, 8.72413 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46273000 1913.0972 10437.7181 6768.8168 74.6227 -67869.0896 -689.1693 0.0000 0.0000 21985.3650 -27378.6390 310.7343 -49364.0040 -27210.9629 310.2779 -94.1124 -55.8206 310243.2678 12.5795 11.7917 PRESSURE: 46273500 -200.356 325.16 151.974 325.16 -978.208 -82.3867 151.974 -82.3867 200.22 GPRESSURE: 46273500 -217.63 204.575 119.429 278.05 -833.072 14.6944 30.3864 -66.5526 119.844 PRESSAVG: 46273500 65.5376 75.0602 -15.6854 75.0602 -6.69742 0.13469 -15.6854 0.13469 -5.48779 GPRESSAVG: 46273500 65.0157 75.0445 -15.6908 75.3224 -5.55938 1.3318 -16.5693 -0.207087 -5.45958 TIMING: 46273500 CPU: 32272.2, 0.00840655/step Wall: 32272.2, 0.00840655/step, 8.70194 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46273500 1885.1252 10294.0672 6942.3324 73.7932 -68069.1593 -529.6052 0.0000 0.0000 21804.8398 -27598.6067 308.1828 -49403.4465 -27434.1267 309.3521 -326.1148 -310.2858 309681.4165 17.7841 17.9989 LDB: ============= START OF LOAD BALANCING ============== 32274.2 LDB: ============== END OF LOAD BALANCING =============== 32274.2 LDB: =============== DONE WITH MIGRATION ================ 32274.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32274.5 LDB: Largest compute 2942 load 0.042082 is 14.0% of average load 0.300294 LDB: Average compute 0.010269 is 3.4% of average load 0.300294 LDB: TIME 32274.6 LOAD: AVG 0.300294 MAX 0.320938 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32274.6 LOAD: AVG 0.300294 MAX 0.320938 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32274.6 LOAD: AVG 0.300294 MAX 0.316331 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32274.6 LDB: =============== DONE WITH MIGRATION ================ 32274.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46274000 274.66 136.49 430.684 136.49 -228.868 -46.734 430.684 -46.734 -998.482 GPRESSURE: 46274000 176.108 76.5615 336.216 144.533 -173.001 30.0487 315.669 69.4633 -919.082 PRESSAVG: 46274000 9.99002 31.4751 -33.2472 31.4751 17.32 -39.2972 -33.2472 -39.2972 -7.1377 GPRESSAVG: 46274000 8.04135 30.7919 -33.1412 32.9286 17.8716 -39.0576 -35.0062 -40.1526 -5.96659 TIMING: 46274000 CPU: 32276.5, 0.00842857/step Wall: 32276.5, 0.00842857/step, 8.72357 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46274000 1865.1787 10452.9682 6846.8852 79.5638 -68070.3595 -544.7602 0.0000 0.0000 21804.0217 -27566.5021 308.1712 -49370.5238 -27403.9990 308.5905 -317.5635 -305.3250 309577.5180 6.7241 6.6488 PRESSURE: 46274500 -913.282 145.672 -137.823 145.672 381.545 422.294 -137.823 422.294 -21.3795 GPRESSURE: 46274500 -761.596 92.6206 -112.672 204.468 431.195 175.93 -80.8797 393.145 -112.876 PRESSAVG: 46274500 49.818 45.4223 14.1787 45.4223 -50.6612 -30.8682 14.1787 -30.8682 23.0776 GPRESSAVG: 46274500 50.5152 44.7438 13.9768 45.5945 -51.4572 -30.0704 16.1992 -30.3053 23.6535 TIMING: 46274500 CPU: 32280.7, 0.00844569/step Wall: 32280.7, 0.00844569/step, 8.74011 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46274500 1815.0367 10450.3090 6880.4826 69.1517 -67708.2391 -812.5534 0.0000 0.0000 21756.6000 -27549.2125 307.5010 -49305.8125 -27388.8200 309.0879 -184.3722 -147.7588 311376.8496 7.4115 7.5705 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 -137.201 202.982 151.104 202.982 533.04 -80.8106 151.104 -80.8106 180.885 GPRESSURE: 46275000 -17.9203 303.305 234.511 225.468 433.212 40.0994 -148.156 -369.162 289.977 PRESSAVG: 46275000 38.1969 117.748 35.5211 117.748 -62.3356 11.4863 35.5211 11.4863 19.7399 GPRESSAVG: 46275000 39.5978 118.277 37.4737 118.715 -63.8219 11.5933 33.5206 11.9303 19.2503 TIMING: 46275000 CPU: 32285, 0.00859995/step Wall: 32285, 0.00859995/step, 8.89856 hours remaining, 3875.109375 MB of memory 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 1832.8026 10324.9047 6836.9658 86.3972 -67756.0223 -723.3218 0.0000 0.0000 21921.5393 -27476.7343 309.8322 -49398.2737 -27296.6795 309.5230 192.2415 235.0895 310532.0820 -1.4663 -1.6579 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46275000 LDB: ============= START OF LOAD BALANCING ============== 32287.8 LDB: ============== END OF LOAD BALANCING =============== 32287.8 LDB: =============== DONE WITH MIGRATION ================ 32287.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32288.1 LDB: Largest compute 2942 load 0.044268 is 14.7% of average load 0.300909 LDB: Average compute 0.010280 is 3.4% of average load 0.300909 LDB: TIME 32288.1 LOAD: AVG 0.300909 MAX 0.329786 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32288.1 LOAD: AVG 0.300909 MAX 0.329786 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32288.2 LOAD: AVG 0.300909 MAX 0.317333 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32288.2 LDB: =============== DONE WITH MIGRATION ================ 32288.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46275500 -347.32 322.521 -169.989 322.521 -264.619 131.767 -169.989 131.767 -94.4838 GPRESSURE: 46275500 -208.899 140.544 -153.28 279.397 -333.413 219.463 -139.782 89.8329 -101.995 PRESSAVG: 46275500 48.2376 46.5129 -66.8702 46.5129 -31.8524 27.3942 -66.8702 27.3942 22.0196 GPRESSAVG: 46275500 48.4484 43.3574 -66.3734 46.613 -29.4044 26.6953 -64.4645 29.5337 20.615 TIMING: 46275500 CPU: 32289.2, 0.00849796/step Wall: 32289.2, 0.00849796/step, 8.79185 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46275500 1839.0730 10262.2570 6841.9456 89.2167 -67815.0918 -758.2901 0.0000 0.0000 22039.1726 -27501.7171 311.4948 -49540.8897 -27324.9112 310.6725 -235.4743 -214.7688 309807.4809 12.8016 13.2197 PRESSURE: 46276000 -249.615 54.8979 185.162 54.8979 501.608 -11.5851 185.162 -11.5851 -212.3 GPRESSURE: 46276000 -232.748 -112.924 93.1838 -70.1266 410.592 -126.813 22.0674 55.3268 -146.375 PRESSAVG: 46276000 34.279 48.4952 12.033 48.4952 1.36923 4.13339 12.033 4.13339 -46.9603 GPRESSAVG: 46276000 35.9338 50.5645 10.5767 50.1483 0.449408 3.21293 11.9813 5.0493 -46.9657 TIMING: 46276000 CPU: 32293.4, 0.00841514/step Wall: 32293.4, 0.00841515/step, 8.705 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46276000 1886.4737 10365.0519 6801.1237 73.1863 -67612.1199 -777.3710 0.0000 0.0000 21935.8931 -27327.7622 310.0351 -49263.6553 -27153.4858 310.3454 13.2309 10.4895 311348.8229 -3.7707 -3.5275 PRESSURE: 46276500 827.476 85.6467 -281.903 85.6467 629.817 -163.561 -281.903 -163.561 -465.974 GPRESSURE: 46276500 875.624 56.7676 -279.394 0.476318 572.49 -35.2192 -162.165 102.854 -392.089 PRESSAVG: 46276500 -30.1492 73.9217 -7.27902 73.9217 33.5731 75.5748 -7.27902 75.5748 9.97657 GPRESSAVG: 46276500 -30.6905 74.4374 -6.71139 71.0395 35.1562 73.9228 -7.38756 75.7917 10.711 TIMING: 46276500 CPU: 32297.6, 0.008417/step Wall: 32297.6, 0.008417/step, 8.70575 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46276500 1881.5612 10295.4673 6884.1539 84.5252 -68052.6455 -430.3268 0.0000 0.0000 21944.1594 -27393.1053 310.1519 -49337.2647 -27230.6210 310.6083 330.4399 352.0082 310650.9900 4.4668 5.0589 LDB: ============= START OF LOAD BALANCING ============== 32301.3 LDB: ============== END OF LOAD BALANCING =============== 32301.3 LDB: =============== DONE WITH MIGRATION ================ 32301.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32301.6 LDB: Largest compute 2942 load 0.044145 is 14.7% of average load 0.299366 LDB: Average compute 0.010201 is 3.4% of average load 0.299366 LDB: TIME 32301.6 LOAD: AVG 0.299366 MAX 0.318759 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32301.6 LOAD: AVG 0.299366 MAX 0.318759 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32301.6 LOAD: AVG 0.299366 MAX 0.315324 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32301.6 LDB: =============== DONE WITH MIGRATION ================ 32301.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46277000 -543.312 82.7655 -41.7496 82.7655 -463.688 587.784 -41.7496 587.784 -138.292 GPRESSURE: 46277000 -528.959 189.429 -121.401 142.772 -553.425 487.277 13.2704 481.511 -53.7733 PRESSAVG: 46277000 6.07164 10.9534 -24.7554 10.9534 -32.1567 25.5949 -24.7554 25.5949 7.85376 GPRESSAVG: 46277000 6.16794 11.2936 -24.7367 13.4244 -32.8827 25.9296 -22.9958 27.4846 6.88247 TIMING: 46277000 CPU: 32301.9, 0.00847163/step Wall: 32301.9, 0.00847163/step, 8.76107 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46277000 1873.1624 10294.3582 6842.1245 82.5927 -67721.8179 -734.0837 0.0000 0.0000 22021.3430 -27342.3208 311.2428 -49363.6638 -27182.1696 310.3002 -381.7640 -378.7191 310250.7691 -6.0771 -6.6108 PRESSURE: 46277500 200.603 188.462 320.369 188.462 -198.932 22.7008 320.369 22.7008 -143.223 GPRESSURE: 46277500 -14.031 129.375 317.943 206.178 -101.802 13.1232 328.895 -24.9201 -65.8851 PRESSAVG: 46277500 -22.1558 65.9804 20.6874 65.9804 78.9856 0.24462 20.6874 0.24462 24.1378 GPRESSAVG: 46277500 -21.9928 68.5444 19.9871 63.8756 79.1398 -0.645617 21.5834 0.324907 23.0577 TIMING: 46277500 CPU: 32306.1, 0.00841822/step Wall: 32306.1, 0.00841822/step, 8.70467 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46277500 1824.4284 10292.5335 6863.7346 72.8308 -67949.7267 -580.5621 0.0000 0.0000 22046.3930 -27430.3685 311.5968 -49476.7614 -27257.8959 310.4342 -47.1836 -60.5728 310450.0674 26.9892 26.7349 PRESSURE: 46278000 -608.578 283.935 -226.363 283.935 -209.443 386.094 -226.363 386.094 -351.273 GPRESSURE: 46278000 -595.428 286.833 -210.678 291.717 -286.718 220.647 -410.905 236.553 -259.365 PRESSAVG: 46278000 33.4071 83.8337 -50.2077 83.8337 41.1012 11.3797 -50.2077 11.3797 -1.78004 GPRESSAVG: 46278000 33.4068 83.639 -52.2035 82.0411 39.401 11.8348 -52.8034 9.26574 -2.43108 TIMING: 46278000 CPU: 32310.3, 0.00843251/step Wall: 32310.3, 0.00843251/step, 8.71828 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46278000 1826.7712 10320.0136 6840.4602 79.9756 -67564.7182 -802.3869 0.0000 0.0000 21959.8941 -27339.9905 310.3743 -49299.8845 -27182.5328 310.2735 -389.7647 -380.5037 309959.8740 24.2427 23.4589 LDB: ============= START OF LOAD BALANCING ============== 32314.8 LDB: ============== END OF LOAD BALANCING =============== 32314.8 LDB: =============== DONE WITH MIGRATION ================ 32314.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32315.2 LDB: Largest compute 2942 load 0.043115 is 14.3% of average load 0.300989 LDB: Average compute 0.010244 is 3.4% of average load 0.300989 LDB: TIME 32315.2 LOAD: AVG 0.300989 MAX 0.324972 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32315.2 LOAD: AVG 0.300989 MAX 0.324972 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32315.2 LOAD: AVG 0.300989 MAX 0.317477 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32315.2 LDB: =============== DONE WITH MIGRATION ================ 32315.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46278500 -109.001 -234.574 -137.024 -234.574 -165.556 -203.606 -137.024 -203.606 -429.746 GPRESSURE: 46278500 -163.344 -2.87784 -243.525 -251.235 -125.202 -167.954 -40.9294 -49.1234 -381.721 PRESSAVG: 46278500 -15.4819 57.7259 -21.978 57.7259 86.6303 -64.4176 -21.978 -64.4176 35.7848 GPRESSAVG: 46278500 -16.4276 58.0769 -23.1395 57.5932 86.7017 -63.7187 -22.6168 -62.0766 36.6839 TIMING: 46278500 CPU: 32314.5, 0.00847317/step Wall: 32314.5, 0.00847317/step, 8.75914 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46278500 1849.9164 10285.2885 6821.5155 72.6182 -67741.9100 -763.5207 0.0000 0.0000 22002.8262 -27473.2659 310.9811 -49476.0921 -27301.1190 310.1195 -234.7676 -223.4223 309707.1196 35.6444 35.6527 PRESSURE: 46279000 -438.716 -57.6476 5.29076 -57.6476 -643.837 -399.12 5.29076 -399.12 -264.537 GPRESSURE: 46279000 -544.972 -100.282 24.7211 -21.9438 -643.804 -311.751 140.001 -113.643 -136.488 PRESSAVG: 46279000 -41.7786 35.3712 14.8599 35.3712 51.1911 -44.5262 14.8599 -44.5262 -2.95183 GPRESSAVG: 46279000 -40.475 37.3167 14.596 33.0949 53.3286 -47.1763 9.61717 -44.3052 -2.57737 TIMING: 46279000 CPU: 32318.8, 0.00845678/step Wall: 32318.8, 0.00845678/step, 8.74103 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46279000 1839.4128 10343.5611 6833.1288 83.0600 -67704.4233 -871.3695 0.0000 0.0000 21854.3127 -27622.3174 308.8820 -49476.6301 -27453.3440 308.9620 -449.0299 -441.7547 310495.0358 2.1536 3.4254 PRESSURE: 46279500 -306.312 -181.37 -104.871 -181.37 -512.396 -220.864 -104.871 -220.864 -399.324 GPRESSURE: 46279500 -396.819 -51.4297 -160.386 -107.299 -432.915 -74.136 135.94 -352.043 -258.058 PRESSAVG: 46279500 -46.1468 50.7581 -28.7309 50.7581 74.4751 11.3807 -28.7309 11.3807 19.334 GPRESSAVG: 46279500 -45.1403 51.9943 -27.7993 50.7938 76.5357 12.9314 -28.4764 8.97089 19.9031 TIMING: 46279500 CPU: 32323, 0.00841948/step Wall: 32323, 0.00841948/step, 8.7013 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46279500 1878.4985 10373.2863 6771.8428 80.9183 -67876.8901 -652.5933 0.0000 0.0000 21717.5819 -27707.3557 306.9495 -49424.9376 -27529.8570 308.8421 -406.0107 -362.5972 310660.0510 15.8875 17.0995 LDB: ============= START OF LOAD BALANCING ============== 32328.3 LDB: ============== END OF LOAD BALANCING =============== 32328.3 LDB: =============== DONE WITH MIGRATION ================ 32328.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32328.7 LDB: Largest compute 2942 load 0.041272 is 13.7% of average load 0.301020 LDB: Average compute 0.010271 is 3.4% of average load 0.301020 LDB: TIME 32328.7 LOAD: AVG 0.30102 MAX 0.322814 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32328.7 LOAD: AVG 0.30102 MAX 0.322814 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32328.7 LOAD: AVG 0.30102 MAX 0.317124 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32328.7 LDB: =============== DONE WITH MIGRATION ================ 32328.7 Info: useSync: 1 useProxySync: 0 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 116.883 193.492 46.3013 193.492 98.1179 -306.409 46.3013 -306.409 -29.4143 GPRESSURE: 46280000 126.292 292.148 67.4116 233.396 148.322 -379.048 97.7671 -338.741 -42.094 PRESSAVG: 46280000 -10.6989 24.345 -44.4156 24.345 43.9578 -18.2577 -44.4156 -18.2577 -1.93385 GPRESSAVG: 46280000 -12.986 23.5235 -43.5577 23.5493 44.0916 -18.2981 -45.6532 -16.4043 0.0190411 TIMING: 46280000 CPU: 32327.2, 0.00850652/step Wall: 32327.2, 0.00850652/step, 8.79007 hours remaining, 3875.109375 MB of memory 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 1814.3800 10307.9673 6795.1579 96.5213 -67696.7727 -702.9386 0.0000 0.0000 21946.3876 -27439.2972 310.1834 -49385.6848 -27270.6009 308.9568 61.8622 77.5066 309405.9360 10.4417 10.3749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46280000 PRESSURE: 46280500 345.133 169.911 73.0522 169.911 1105.03 -38.1325 73.0522 -38.1325 231.439 GPRESSURE: 46280500 340.312 290.176 44.4111 197.392 1106.95 -192.826 105.464 -189.335 331.358 PRESSAVG: 46280500 -19.153 89.839 60.4698 89.839 70.3799 -10.1014 60.4698 -10.1014 -17.378 GPRESSAVG: 46280500 -19.8597 91.276 59.9829 90.7714 69.8627 -9.70588 58.7927 -12.8873 -17.8506 TIMING: 46280500 CPU: 32331.4, 0.0084243/step Wall: 32331.4, 0.0084243/step, 8.70394 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46280500 1850.2734 10381.4930 6749.0486 85.9341 -67736.4900 -642.3982 0.0000 0.0000 21969.4151 -27342.7240 310.5089 -49312.1391 -27177.3823 310.3616 560.5340 592.8724 310334.4897 11.2830 10.7174 PRESSURE: 46281000 150.899 -54.6098 122.199 -54.6098 -187.351 -188.937 122.199 -188.937 108.088 GPRESSURE: 46281000 188.56 75.0837 119.314 -252.367 -153.53 -259.777 341.043 -28.1057 128.578 PRESSAVG: 46281000 -10.8765 68.282 3.74874 68.282 41.8737 -38.183 3.74874 -38.183 30.5357 GPRESSAVG: 46281000 -10.8718 68.2819 3.56836 68.4999 41.5564 -40.8503 4.50914 -36.2346 30.4563 TIMING: 46281000 CPU: 32335.7, 0.00849276/step Wall: 32335.7, 0.00849276/step, 8.7735 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46281000 1835.0742 10454.9597 6850.1953 84.8319 -68005.1770 -560.2352 0.0000 0.0000 22108.3082 -27232.0429 312.4719 -49340.3511 -27053.1272 310.9886 23.8788 54.5361 310559.0749 20.5110 20.3803 PRESSURE: 46281500 -690.022 -58.4435 511.206 -58.4435 293.502 -166.881 511.206 -166.881 -33.0742 GPRESSURE: 46281500 -666.083 -102.336 558.547 -229.01 321.894 -291.544 641.086 -13.8779 1.07509 PRESSAVG: 46281500 -22.8393 40.6602 -12.0384 40.6602 20.0994 3.13913 -12.0384 3.13913 5.75556 GPRESSAVG: 46281500 -23.2113 40.0194 -12.5691 40.5762 18.3429 6.52861 -11.6107 2.16427 5.62897 TIMING: 46281500 CPU: 32340, 0.00851196/step Wall: 32340, 0.00851196/step, 8.79215 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46281500 1843.3333 10313.5654 6842.2329 74.3376 -67941.4021 -542.3611 0.0000 0.0000 22052.8236 -27357.4704 311.6877 -49410.2940 -27189.6399 311.0285 -143.1979 -114.3713 310751.0838 1.0052 0.2535 LDB: ============= START OF LOAD BALANCING ============== 32341.9 LDB: ============== END OF LOAD BALANCING =============== 32341.9 LDB: =============== DONE WITH MIGRATION ================ 32341.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32342.3 LDB: Largest compute 128 load 0.041736 is 13.9% of average load 0.300323 LDB: Average compute 0.010237 is 3.4% of average load 0.300323 LDB: TIME 32342.3 LOAD: AVG 0.300323 MAX 0.326181 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32342.3 LOAD: AVG 0.300323 MAX 0.326181 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32342.3 LOAD: AVG 0.300323 MAX 0.316702 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32342.3 LDB: =============== DONE WITH MIGRATION ================ 32342.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46282000 161.599 80.3025 -29.8588 80.3025 -232.781 -105.806 -29.8588 -105.806 21.7597 GPRESSURE: 46282000 84.4524 93.2761 -189.942 -176.515 -128.838 -87.0814 69.7926 -269.781 -7.79777 PRESSAVG: 46282000 -25.6993 19.1826 -73.3064 19.1826 25.3102 4.53456 -73.3064 4.53456 -11.5564 GPRESSAVG: 46282000 -26.4658 19.6312 -71.4892 18.7192 27.1179 1.82702 -73.9997 5.74943 -12.4511 TIMING: 46282000 CPU: 32344.2, 0.00849871/step Wall: 32344.2, 0.00849871/step, 8.77728 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46282000 1901.6889 10222.7224 6869.6578 93.7039 -67910.2831 -595.4390 0.0000 0.0000 22036.1498 -27381.7994 311.4521 -49417.9492 -27210.4780 310.8862 -16.4740 -17.3943 310891.9497 -3.9818 -3.9330 PRESSURE: 46282500 -70.3833 -155.838 195.144 -155.838 766.487 -317.669 195.144 -317.669 562.814 GPRESSURE: 46282500 -21.0197 -385.669 336.023 176.627 685.631 -323.446 95.7402 -478.933 680.093 PRESSAVG: 46282500 -17.1348 113.184 -34.0474 113.184 84.6625 -61.9599 -34.0474 -61.9599 -15.713 GPRESSAVG: 46282500 -17.9088 113.162 -33.9478 115.847 84.5839 -63.7167 -35.5309 -62.4278 -15.7102 TIMING: 46282500 CPU: 32348.4, 0.00846884/step Wall: 32348.4, 0.00846884/step, 8.74525 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46282500 1872.4803 10338.8201 6868.7788 82.7462 -68012.9858 -549.4410 0.0000 0.0000 22003.7945 -27395.8069 310.9948 -49399.6014 -27218.7249 310.5381 419.6390 448.2349 310248.7183 17.2716 16.9883 PRESSURE: 46283000 428.839 492.278 324.565 492.278 -191.926 53.8492 324.565 53.8492 -427.569 GPRESSURE: 46283000 381.078 326.15 295.247 398.538 -107.18 148.445 528.908 34.8069 -386.688 PRESSAVG: 46283000 -51.6702 64.7389 -26.0437 64.7389 88.8082 -47.5538 -26.0437 -47.5538 -3.18072 GPRESSAVG: 46283000 -52.6995 63.3192 -26.5153 65.1038 88.7271 -46.5055 -24.5741 -45.8666 -3.17627 TIMING: 46283000 CPU: 32352.7, 0.00844056/step Wall: 32352.7, 0.00844057/step, 8.71488 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46283000 1825.9483 10207.0419 6882.7993 82.5930 -67884.9840 -577.6900 0.0000 0.0000 22014.8396 -27449.4519 311.1509 -49464.2915 -27275.2359 309.9369 -63.5522 -37.5970 311261.5809 11.3191 10.9504 LDB: ============= START OF LOAD BALANCING ============== 32355.5 LDB: ============== END OF LOAD BALANCING =============== 32355.5 LDB: =============== DONE WITH MIGRATION ================ 32355.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32355.8 LDB: Largest compute 2865 load 0.043139 is 14.3% of average load 0.301259 LDB: Average compute 0.010276 is 3.4% of average load 0.301259 LDB: TIME 32355.8 LOAD: AVG 0.301259 MAX 0.330927 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32355.8 LOAD: AVG 0.301259 MAX 0.330927 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32355.8 LOAD: AVG 0.301259 MAX 0.317714 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32355.8 LDB: =============== DONE WITH MIGRATION ================ 32355.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46283500 172.969 153.94 115.607 153.94 -327.133 46.154 115.607 46.154 -430.467 GPRESSURE: 46283500 236.144 217.181 24.382 75.1382 -406.424 -27.8363 124.28 90.3291 -358.235 PRESSAVG: 46283500 -41.4111 40.7852 15.7822 40.7852 65.9623 65.2722 15.7822 65.2722 1.27 GPRESSAVG: 46283500 -41.1718 41.1985 14.3312 42.9939 65.2365 64.3349 13.9025 65.5505 2.87617 TIMING: 46283500 CPU: 32356.9, 0.00856175/step Wall: 32356.9, 0.00856174/step, 8.83881 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46283500 1919.5325 10308.7572 6822.9340 71.3434 -68021.6794 -523.8319 0.0000 0.0000 21733.0386 -27689.9057 307.1680 -49422.9443 -27519.1720 308.9459 -194.8767 -176.1716 310823.9692 8.6071 8.9803 PRESSURE: 46284000 414.64 -193.035 -137.075 -193.035 888.398 -295.392 -137.075 -295.392 235.549 GPRESSURE: 46284000 408.229 -127.723 -119.937 -221.299 911.274 -334.379 -267.897 -311.663 283.413 PRESSAVG: 46284000 -28.8905 -16.9362 20.4117 -16.9362 8.8936 1.68836 20.4117 1.68836 24.2474 GPRESSAVG: 46284000 -31.0256 -18.1368 23.5851 -19.9276 9.49034 1.67976 19.64 0.177298 24.8164 TIMING: 46284000 CPU: 32361.2, 0.00846847/step Wall: 32361.2, 0.00846847/step, 8.74134 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46284000 1888.4015 10391.8350 6818.8075 93.2710 -68168.5397 -419.7668 0.0000 0.0000 21896.9422 -27499.0493 309.4845 -49395.9915 -27332.9702 308.9729 512.8624 534.3057 309929.2633 1.4168 1.0937 PRESSURE: 46284500 -15.8979 354.074 -39.7755 354.074 542.669 -399.928 -39.7755 -399.928 411.182 GPRESSURE: 46284500 114.796 252.386 115.628 225.418 481.288 -388.088 203.392 -334.098 399.442 PRESSAVG: 46284500 -42.0197 4.67715 25.8086 4.67715 126.054 -20.9938 25.8086 -20.9938 -1.0003 GPRESSAVG: 46284500 -42.4011 7.08391 25.583 2.72061 126.351 -20.0589 24.024 -22.5532 0.371034 TIMING: 46284500 CPU: 32365.4, 0.00843419/step Wall: 32365.4, 0.00843419/step, 8.70479 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46284500 1882.6868 10399.6493 6831.2731 61.4001 -67929.2061 -677.0014 0.0000 0.0000 21848.6231 -27582.5751 308.8016 -49431.1981 -27401.8020 309.4527 312.6512 331.8419 310414.7740 27.6781 28.1069 LDB: ============= START OF LOAD BALANCING ============== 32369 LDB: ============== END OF LOAD BALANCING =============== 32369 LDB: =============== DONE WITH MIGRATION ================ 32369 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32369.4 LDB: Largest compute 2865 load 0.044482 is 14.8% of average load 0.300194 LDB: Average compute 0.010209 is 3.4% of average load 0.300194 LDB: TIME 32369.4 LOAD: AVG 0.300194 MAX 0.325119 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32369.4 LOAD: AVG 0.300194 MAX 0.325119 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32369.4 LOAD: AVG 0.300194 MAX 0.316639 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32369.4 LDB: =============== DONE WITH MIGRATION ================ 32369.4 Info: useSync: 1 useProxySync: 0 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 262.509 -51.5974 282.12 -51.5974 -105.456 138.486 282.12 138.486 36.8132 GPRESSURE: 46285000 323.152 -81.4781 216.621 -65.5546 -109.962 179.953 132.851 60.3701 61.454 PRESSAVG: 46285000 -37.9735 8.11473 -46.1747 8.11473 -4.36671 -11.3871 -46.1747 -11.3871 -8.60173 GPRESSAVG: 46285000 -37.2304 8.06554 -48.2613 8.86174 -6.03568 -13.9078 -45.3451 -9.78639 -8.52391 TIMING: 46285000 CPU: 32369.6, 0.00849867/step Wall: 32369.6, 0.00849867/step, 8.77016 hours remaining, 3875.109375 MB of memory 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 1845.0700 10374.9087 6841.6416 84.0211 -67893.6205 -588.8944 0.0000 0.0000 21880.9219 -27455.9517 309.2581 -49336.8736 -27290.0842 309.7797 64.6219 91.5479 311087.0515 -16.9806 -17.2633 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46285000 PRESSURE: 46285500 730.228 -43.5823 217.493 -43.5823 -622.501 -473.89 217.493 -473.89 -191.183 GPRESSURE: 46285500 749.859 -151.165 19.3301 -30.6189 -565.388 -417.284 203.371 -520.793 -282.291 PRESSAVG: 46285500 13.9525 -15.1866 -7.03664 -15.1866 -24.3676 -46.93 -7.03664 -46.93 22.6539 GPRESSAVG: 46285500 11.7593 -14.3958 -5.91015 -16.6494 -25.7849 -42.7531 -8.27144 -48.4451 21.1045 TIMING: 46285500 CPU: 32373.9, 0.00845043/step Wall: 32373.9, 0.00845043/step, 8.7192 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46285500 1856.1551 10367.9639 6858.1924 99.2038 -67640.2102 -697.1706 0.0000 0.0000 22022.4275 -27133.4382 311.2581 -49155.8656 -26962.3592 310.7814 -27.8187 -32.6068 311720.3749 4.0796 2.3596 PRESSURE: 46286000 220.065 -146.465 534.616 -146.465 816.325 347.23 534.616 347.23 939.027 GPRESSURE: 46286000 336.674 -333.369 617.726 71.5261 687.789 397.517 334.411 279.372 974.069 PRESSAVG: 46286000 -14.4852 -9.22825 15.4899 -9.22825 -52.3197 19.5436 15.4899 19.5436 0.778888 GPRESSAVG: 46286000 -15.7661 -10.197 14.6137 -11.2352 -54.1675 17.0337 15.617 20.9222 0.0069356 TIMING: 46286000 CPU: 32378.1, 0.00848707/step Wall: 32378.1, 0.00848707/step, 8.75582 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46286000 1780.7499 10265.9484 6884.6271 81.1745 -67968.9071 -316.7011 0.0000 0.0000 22012.5178 -27260.5905 311.1181 -49273.1083 -27088.4724 310.2943 658.4721 666.1773 311463.6234 -22.0087 -23.3089 LDB: ============= START OF LOAD BALANCING ============== 32382.6 LDB: ============== END OF LOAD BALANCING =============== 32382.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32382.6 LDB: ============= START OF LOAD BALANCING ============== 32382.9 LDB: Largest compute 103 load 0.039673 is 13.2% of average load 0.300653 LDB: Average compute 0.010232 is 3.4% of average load 0.300653 LDB: TIME 32383 LOAD: AVG 0.300653 MAX 0.322556 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32383 LOAD: AVG 0.300653 MAX 0.322556 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32383 LOAD: AVG 0.300653 MAX 0.317173 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32383 LDB: =============== DONE WITH MIGRATION ================ 32383 Info: useSync: 1 useProxySync: 0 PRESSURE: 46286500 48.9711 317.662 -114.272 317.662 185.118 1.93776 -114.272 1.93776 -38.5322 GPRESSURE: 46286500 190.284 330.22 -358.491 82.2848 243.862 25.0205 -127.618 -115.271 -81.2118 PRESSAVG: 46286500 -62.6833 44.1925 18.9138 44.1925 56.8007 26.9111 18.9138 26.9111 -2.00931 GPRESSAVG: 46286500 -62.173 43.6628 17.5677 46.4966 58.3249 28.3567 19.3086 28.4046 -3.78927 TIMING: 46286500 CPU: 32382.3, 0.00845417/step Wall: 32382.3, 0.00845417/step, 8.72071 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46286500 1909.7824 10320.4258 6830.3433 97.7559 -67967.7378 -570.0304 0.0000 0.0000 22245.1787 -27134.2821 314.4064 -49379.4608 -26972.5682 310.0968 65.1855 117.6445 310922.7789 -2.6306 -2.5458 PRESSURE: 46287000 908.809 19.8926 -87.1539 19.8926 183.045 185.361 -87.1539 185.361 369.156 GPRESSURE: 46287000 802.71 136.472 147.569 -110.244 321.645 146.158 -170.567 140.057 300.184 PRESSAVG: 46287000 16.4014 47.4315 -4.24882 47.4315 19.2754 10.9017 -4.24882 10.9017 -8.90855 GPRESSAVG: 46287000 15.7272 45.8228 -3.41571 46.8146 19.1388 10.7752 -4.32696 10.6031 -8.93788 TIMING: 46287000 CPU: 32386.5, 0.00841164/step Wall: 32386.5, 0.00841164/step, 8.67567 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46287000 1873.4893 10237.2863 6845.9673 88.8806 -67859.2194 -514.1436 0.0000 0.0000 22140.0999 -27187.6397 312.9213 -49327.7396 -27013.4296 310.6805 487.0035 474.8465 310599.7149 8.9228 8.6427 PRESSURE: 46287500 -242.308 265.548 -185.066 265.548 -355.714 142.518 -185.066 142.518 -101.848 GPRESSURE: 46287500 -192.518 268.609 -269.125 346.723 -165.315 44.9983 -163.808 331.932 -233.901 PRESSAVG: 46287500 -35.789 95.6785 4.32269 95.6785 22.063 10.9696 4.32269 10.9696 -3.97193 GPRESSAVG: 46287500 -35.6689 95.6261 3.9834 95.6077 20.9039 10.6267 3.72318 12.6062 -4.19542 TIMING: 46287500 CPU: 32390.7, 0.00842137/step Wall: 32390.7, 0.00842137/step, 8.68453 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46287500 1871.4577 10343.8440 6825.2265 80.5568 -67699.5856 -725.0849 0.0000 0.0000 21978.5210 -27325.0645 310.6376 -49303.5855 -27149.9095 310.3867 -233.2899 -197.2450 310499.4613 -5.8993 -6.3202 LDB: ============= START OF LOAD BALANCING ============== 32396.1 LDB: ============== END OF LOAD BALANCING =============== 32396.1 LDB: =============== DONE WITH MIGRATION ================ 32396.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32396.4 LDB: Largest compute 2942 load 0.043338 is 14.4% of average load 0.300072 LDB: Average compute 0.010231 is 3.4% of average load 0.300072 LDB: TIME 32396.4 LOAD: AVG 0.300072 MAX 0.327271 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32396.4 LOAD: AVG 0.300072 MAX 0.327271 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32396.4 LOAD: AVG 0.300072 MAX 0.316401 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32396.4 LDB: =============== DONE WITH MIGRATION ================ 32396.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46288000 -569.927 -339.283 -230.343 -339.283 -171.575 -11.3101 -230.343 -11.3101 271.404 GPRESSURE: 46288000 -525.502 -612.855 -144.339 -297.961 -92.2461 -77.5333 -235.19 -0.191946 113.647 PRESSAVG: 46288000 -47.8704 47.3964 17.8914 47.3964 27.8722 34.0234 17.8914 34.0234 16.179 GPRESSAVG: 46288000 -47.062 49.7388 17.4542 46.8879 29.4508 35.6285 17.4788 34.158 14.8775 TIMING: 46288000 CPU: 32395, 0.00842155/step Wall: 32395, 0.00842156/step, 8.68356 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46288000 1858.2710 10494.6368 6874.4400 92.3381 -67827.1898 -713.8416 0.0000 0.0000 22017.0455 -27204.3000 311.1820 -49221.3455 -27023.4957 310.8009 -156.6993 -168.0340 310943.4876 -1.2731 -0.9113 PRESSURE: 46288500 -843.258 29.6052 342.838 29.6052 -407.34 -184.933 342.838 -184.933 185.947 GPRESSURE: 46288500 -810.42 43.7239 422.856 204.461 -438.365 -227.552 151.103 -117.617 280.423 PRESSAVG: 46288500 -11.8182 47.2231 4.85803 47.2231 37.3048 32.5211 4.85803 32.5211 13.66 GPRESSAVG: 46288500 -13.3347 46.3725 3.5132 47.7134 35.4058 30.8982 6.82973 30.9167 14.7526 TIMING: 46288500 CPU: 32399.2, 0.00846364/step Wall: 32399.2, 0.00846364/step, 8.72577 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46288500 1872.2656 10355.8086 6809.7732 91.1074 -67847.4212 -592.6557 0.0000 0.0000 21891.3480 -27419.7742 309.4055 -49311.1222 -27249.9419 309.9851 -354.8839 -322.7874 311204.9657 13.0489 12.2745 PRESSURE: 46289000 19.5411 187.108 152.181 187.108 278.786 167.193 152.181 167.193 284.885 GPRESSURE: 46289000 223.39 138.497 191.08 158.6 382.065 35.3792 48.1363 -104.739 125.242 PRESSAVG: 46289000 -0.841491 78.3334 -37.5565 78.3334 69.5403 18.2379 -37.5565 18.2379 -3.07005 GPRESSAVG: 46289000 -0.0318456 77.7991 -36.9158 77.8352 68.1709 17.7162 -39.5409 18.3554 -3.96996 TIMING: 46289000 CPU: 32403.4, 0.00851319/step Wall: 32403.4, 0.00851319/step, 8.77568 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46289000 1875.4255 10368.2984 6825.3969 80.8027 -67748.1174 -626.0552 0.0000 0.0000 21841.3459 -27382.9033 308.6988 -49224.2492 -27219.0792 310.2564 194.4041 243.5654 311096.1764 21.8763 21.3897 PRESSURE: 46289500 -72.6613 124.323 63.8122 124.323 231.732 -16.5708 63.8122 -16.5708 -0.712027 GPRESSURE: 46289500 66.2853 -93.3888 114.709 254.486 188.937 -72.4142 -51.5742 -144.426 -70.1496 PRESSAVG: 46289500 -31.2798 16.6098 8.40996 16.6098 27.1518 10.672 8.40996 10.672 4.26351 GPRESSAVG: 46289500 -29.1396 16.6647 8.90209 16.6656 26.39 10.1449 5.7861 9.14968 4.79123 TIMING: 46289500 CPU: 32407.7, 0.00849578/step Wall: 32407.7, 0.00849578/step, 8.75655 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46289500 1874.9309 10338.4779 6890.8803 91.4889 -67599.9869 -808.6352 0.0000 0.0000 21708.5494 -27504.2948 306.8219 -49212.8441 -27339.6255 309.9156 52.7862 61.6910 310662.9425 0.0452 0.6805 LDB: ============= START OF LOAD BALANCING ============== 32409.7 LDB: ============== END OF LOAD BALANCING =============== 32409.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32409.7 LDB: ============= START OF LOAD BALANCING ============== 32410 LDB: Largest compute 2942 load 0.042485 is 14.2% of average load 0.299619 LDB: Average compute 0.010255 is 3.4% of average load 0.299619 LDB: TIME 32410 LOAD: AVG 0.299619 MAX 0.324757 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32410 LOAD: AVG 0.299619 MAX 0.324757 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32410 LOAD: AVG 0.299619 MAX 0.315319 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32410 LDB: =============== DONE WITH MIGRATION ================ 32410 Info: useSync: 1 useProxySync: 0 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 602.589 193.756 -102.69 193.756 379.862 177.621 -102.69 177.621 288.644 GPRESSURE: 46290000 495.702 79.4451 69.1196 129.645 533.752 36.3934 -223.578 129.493 303.411 PRESSAVG: 46290000 6.60703 31.0397 44.145 31.0397 47.9288 22.2733 44.145 22.2733 -4.1274 GPRESSAVG: 46290000 5.16009 30.6053 44.3584 31.0837 46.6205 22.7831 44.7338 21.2357 -3.37667 TIMING: 46290000 CPU: 32412, 0.0085117/step Wall: 32412, 0.0085117/step, 8.77178 hours remaining, 3875.109375 MB of memory 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 1854.2856 10362.4812 6799.2349 84.2926 -68029.2423 -455.2362 0.0000 0.0000 21912.2458 -27471.9384 309.7008 -49384.1843 -27301.1661 309.3146 423.6985 444.2885 311043.4958 16.8028 16.1346 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46290000 PRESSURE: 46290500 -473.586 -160.275 -369.389 -160.275 197.606 -188.973 -369.389 -188.973 -181.253 GPRESSURE: 46290500 -204.397 -166.165 -207.442 -220.162 137.989 -21.8733 -206.578 -109.637 -311.606 PRESSAVG: 46290500 -5.55834 48.7433 32.7658 48.7433 -47.9406 -11.2843 32.7658 -11.2843 -31.6007 GPRESSAVG: 46290500 -5.15198 48.1641 34.441 45.835 -46.5327 -12.4538 31.9657 -8.96588 -30.6535 TIMING: 46290500 CPU: 32416.2, 0.00847861/step Wall: 32416.2, 0.00847861/step, 8.7365 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46290500 1868.0999 10324.5912 6849.0364 78.1763 -67817.7560 -628.0386 0.0000 0.0000 22141.6271 -27184.2637 312.9428 -49325.8908 -26997.6252 310.3141 -152.4111 -126.0049 310892.0013 -28.3665 -27.4461 PRESSURE: 46291000 78.7183 233.981 170.32 233.981 250.42 -38.031 170.32 -38.031 323.24 GPRESSURE: 46291000 173.826 84.4874 130.704 132.036 210.074 -155.891 121.025 -175.895 350.219 PRESSAVG: 46291000 4.96288 14.5489 9.46977 14.5489 -14.6289 97.5372 9.46977 97.5372 -33.4771 GPRESSAVG: 46291000 2.29101 13.6234 8.12138 13.5266 -11.0144 96.8559 10.9966 93.7742 -32.1815 TIMING: 46291000 CPU: 32420.4, 0.00848822/step Wall: 32420.4, 0.00848822/step, 8.74522 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46291000 1856.5558 10439.6343 6844.4661 78.8716 -67710.2450 -534.2431 0.0000 0.0000 22145.2441 -26879.7162 312.9940 -49024.9602 -26707.1069 311.8149 217.4596 244.7066 311349.1224 -14.3811 -13.6350 LDB: ============= START OF LOAD BALANCING ============== 32423.2 LDB: ============== END OF LOAD BALANCING =============== 32423.2 LDB: =============== DONE WITH MIGRATION ================ 32423.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32423.6 LDB: Largest compute 130 load 0.040059 is 13.4% of average load 0.298923 LDB: Average compute 0.010220 is 3.4% of average load 0.298923 LDB: TIME 32423.6 LOAD: AVG 0.298923 MAX 0.321862 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32423.6 LOAD: AVG 0.298923 MAX 0.321862 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32423.6 LOAD: AVG 0.298923 MAX 0.314941 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32423.6 LDB: =============== DONE WITH MIGRATION ================ 32423.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46291500 368.684 201.023 425.886 201.023 213.869 272.42 425.886 272.42 233.166 GPRESSURE: 46291500 521.431 61.5347 492.816 167.227 40.8949 140.285 270.213 161.04 247.567 PRESSAVG: 46291500 -40.6767 17.6531 56.399 17.6531 93.1231 36.738 56.399 36.738 13.1629 GPRESSAVG: 46291500 -39.3824 16.7197 58.0266 18.2061 94.1099 38.3282 56.2404 37.1972 11.596 TIMING: 46291500 CPU: 32424.7, 0.00849084/step Wall: 32424.7, 0.00849084/step, 8.74675 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46291500 1884.4363 10287.7593 6800.7160 92.6669 -67293.3494 -744.4561 0.0000 0.0000 22070.2529 -26901.9742 311.9341 -48972.2271 -26732.7376 312.5721 271.9063 269.9644 311502.2851 21.8698 22.1078 PRESSURE: 46292000 396.986 -141.604 144.508 -141.604 170.07 234.502 144.508 234.502 237.347 GPRESSURE: 46292000 429.292 -143.659 340.721 -233.142 212.334 198.753 162.431 -27.585 129.088 PRESSAVG: 46292000 -12.5836 -1.13874 -6.96556 -1.13874 16.5939 124.425 -6.96556 124.425 17.3812 GPRESSAVG: 46292000 -13.3478 -0.496346 -8.99226 -2.23369 17.2197 121.376 -7.60092 124.232 17.448 TIMING: 46292000 CPU: 32428.9, 0.00846023/step Wall: 32428.9, 0.00846023/step, 8.71403 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46292000 1840.2760 10269.1303 6812.9217 89.0328 -67780.7086 -354.7174 0.0000 0.0000 22044.1382 -27079.9271 311.5650 -49124.0652 -26907.3448 312.7915 268.1343 256.9046 310292.3716 7.1305 7.1067 PRESSURE: 46292500 -149.563 162.961 28.6107 162.961 316.519 185.507 28.6107 185.507 66.1094 GPRESSURE: 46292500 -183.666 79.4403 159.348 187.985 340.945 107.612 -108.532 130.766 162.763 PRESSAVG: 46292500 17.0464 -48.037 81.3183 -48.037 1.71951 40.3568 81.3183 40.3568 -4.95778 GPRESSAVG: 46292500 17.349 -48.252 80.9317 -47.7309 2.1463 44.0414 81.9887 37.0114 -6.84749 TIMING: 46292500 CPU: 32433.1, 0.0084662/step Wall: 32433.1, 0.0084662/step, 8.71901 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46292500 1849.2039 10365.0537 6842.6637 85.6786 -67489.0051 -819.3989 0.0000 0.0000 21882.7087 -27283.0953 309.2834 -49165.8041 -27115.7126 310.8394 77.6883 106.6804 310684.8856 4.6027 4.2159 LDB: ============= START OF LOAD BALANCING ============== 32436.8 LDB: ============== END OF LOAD BALANCING =============== 32436.8 LDB: =============== DONE WITH MIGRATION ================ 32436.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32437.1 LDB: Largest compute 2942 load 0.042244 is 14.1% of average load 0.299348 LDB: Average compute 0.010234 is 3.4% of average load 0.299348 LDB: TIME 32437.1 LOAD: AVG 0.299348 MAX 0.321455 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32437.1 LOAD: AVG 0.299348 MAX 0.321455 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32437.1 LOAD: AVG 0.299348 MAX 0.315431 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32437.1 LDB: =============== DONE WITH MIGRATION ================ 32437.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46293000 101.454 94.1862 -255.704 94.1862 71.3886 -328.028 -255.704 -328.028 74.773 GPRESSURE: 46293000 214.368 163.122 -277.068 207.861 62.3256 -464.571 -425.789 -210.101 70.6761 PRESSAVG: 46293000 -8.9357 66.2492 -47.097 66.2492 -50.7214 0.741429 -47.097 0.741429 2.90262 GPRESSAVG: 46293000 -8.53551 66.4747 -44.9591 67.7285 -50.3065 0.269859 -47.3775 5.36809 3.12736 TIMING: 46293000 CPU: 32437.4, 0.00845128/step Wall: 32437.4, 0.00845128/step, 8.70247 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46293000 1866.4777 10425.3343 6857.3693 87.0647 -67598.7611 -663.7691 0.0000 0.0000 22049.7110 -26976.5732 311.6437 -49026.2842 -26805.2251 309.6893 82.5386 115.7899 311871.7911 -18.9181 -18.5716 PRESSURE: 46293500 -115.743 -4.67048 -61.0474 -4.67048 -124.489 14.1933 -61.0474 14.1933 536.155 GPRESSURE: 46293500 -183.646 -44.0538 -66.0779 0.703289 -113.145 44.0265 -36.3779 45.9441 725.596 PRESSAVG: 46293500 45.705 12.8347 31.3755 12.8347 -13.0951 1.4688 31.3755 1.4688 4.9253 GPRESSAVG: 46293500 43.3126 13.6018 32.0474 11.0414 -12.3454 1.69487 29.6612 2.5589 5.96928 TIMING: 46293500 CPU: 32441.6, 0.0084557/step Wall: 32441.6, 0.0084557/step, 8.70585 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46293500 1847.1154 10317.6045 6885.0400 98.0837 -67303.6283 -833.8427 0.0000 0.0000 22016.4812 -26973.1461 311.1741 -48989.6273 -26800.0448 311.3214 98.6408 142.9351 310163.8887 12.5117 12.3121 PRESSURE: 46294000 -329.152 304.757 307.767 304.757 24.7726 -73.7362 307.767 -73.7362 56.6902 GPRESSURE: 46294000 -222.822 409.825 296.111 209.286 32.2767 -76.7504 386.971 -145.423 -3.71969 PRESSAVG: 46294000 -17.5087 21.455 0.941439 21.455 45.655 -10.6 0.941439 -10.6 6.55051 GPRESSAVG: 46294000 -18.7515 19.7102 1.59573 23.2086 43.8779 -10.1902 2.35374 -12.2742 7.05742 TIMING: 46294000 CPU: 32445.8, 0.00841407/step Wall: 32445.8, 0.00841407/step, 8.66181 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46294000 1868.3648 10448.4251 6845.4322 77.9701 -67607.5022 -709.1118 0.0000 0.0000 21781.6221 -27294.7997 307.8546 -49076.4218 -27128.6323 310.3604 -82.5630 -64.7548 311878.0912 11.5656 10.7280 LDB: ============= START OF LOAD BALANCING ============== 32450.3 LDB: ============== END OF LOAD BALANCING =============== 32450.3 LDB: =============== DONE WITH MIGRATION ================ 32450.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32450.6 LDB: Largest compute 130 load 0.041649 is 13.9% of average load 0.299050 LDB: Average compute 0.010229 is 3.4% of average load 0.299050 LDB: TIME 32450.6 LOAD: AVG 0.29905 MAX 0.322983 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32450.6 LOAD: AVG 0.29905 MAX 0.322983 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32450.7 LOAD: AVG 0.29905 MAX 0.315455 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32450.7 LDB: =============== DONE WITH MIGRATION ================ 32450.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46294500 -144.716 -486.974 307.519 -486.974 412.771 -216.996 307.519 -216.996 205.676 GPRESSURE: 46294500 -18.3143 -437.472 290.787 -407.263 364.561 -88.8862 161.427 2.14172 284.371 PRESSAVG: 46294500 -48.0421 73.5132 61.8446 73.5132 -17.8669 41.3303 61.8446 41.3303 17.7344 GPRESSAVG: 46294500 -49.0824 71.0529 61.6301 74.8169 -15.8967 42.039 61.1171 43.1569 18.0312 TIMING: 46294500 CPU: 32450, 0.00845105/step Wall: 32450, 0.00845105/step, 8.69871 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46294500 1876.8982 10217.0772 6819.3927 83.8856 -67802.8715 -549.2842 0.0000 0.0000 21997.9887 -27356.9134 310.9127 -49354.9020 -27178.2951 310.0017 157.9105 210.2059 311022.3101 -16.0582 -15.6493 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 -281.647 317.895 -86.9349 317.895 -41.4713 -191.31 -86.9349 -191.31 -629.533 GPRESSURE: 46295000 -295.008 180.674 -39.476 50.1485 6.46401 -138.874 -94.0169 -122.038 -544.131 PRESSAVG: 46295000 9.34678 34.4526 17.9719 34.4526 20.8698 -18.3347 17.9719 -18.3347 20.9532 GPRESSAVG: 46295000 9.82753 35.0641 17.2818 33.8399 24.0805 -16.8307 17.2424 -18.5711 21.1428 TIMING: 46295000 CPU: 32454.3, 0.00848407/step Wall: 32454.3, 0.00848407/step, 8.73152 hours remaining, 3875.109375 MB of memory 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 1898.5170 10299.0397 6752.0231 71.5460 -67633.6026 -708.1651 0.0000 0.0000 21942.2594 -27378.3826 310.1250 -49320.6420 -27204.2240 309.9528 -317.5503 -277.5584 310946.0281 17.0566 18.3503 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46295000 PRESSURE: 46295500 -372.025 -181.681 7.71012 -181.681 -283.213 -19.4043 7.71012 -19.4043 -184.823 GPRESSURE: 46295500 -281.303 -124.65 -59.2536 97.7992 -297.548 -92.1898 -228.35 -246.977 -164.378 PRESSAVG: 46295500 -23.9103 52.1524 16.229 52.1524 -8.14996 -23.6187 16.229 -23.6187 22.3089 GPRESSAVG: 46295500 -23.6237 54.6725 15.771 51.1386 -7.95309 -23.808 15.4731 -23.7906 21.5766 TIMING: 46295500 CPU: 32458.5, 0.00843052/step Wall: 32458.5, 0.00843052/step, 8.67524 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46295500 1897.2083 10283.1608 6814.1854 92.4879 -67532.2584 -1059.8975 0.0000 0.0000 21820.9562 -27684.1573 308.4106 -49505.1134 -27514.3837 309.2097 -280.0206 -247.7429 310047.9743 -3.2504 -3.3334 LDB: ============= START OF LOAD BALANCING ============== 32463.8 LDB: ============== END OF LOAD BALANCING =============== 32463.8 LDB: =============== DONE WITH MIGRATION ================ 32463.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32464.2 LDB: Largest compute 2865 load 0.042790 is 14.3% of average load 0.299435 LDB: Average compute 0.010234 is 3.4% of average load 0.299435 LDB: TIME 32464.2 LOAD: AVG 0.299435 MAX 0.321025 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32464.2 LOAD: AVG 0.299435 MAX 0.321025 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32464.2 LOAD: AVG 0.299435 MAX 0.314918 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32464.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32464.2 PRESSURE: 46296000 15.0059 120.237 21.8651 120.237 -1129.43 34.1975 21.8651 34.1975 199.3 GPRESSURE: 46296000 -27.1489 -84.1305 30.4715 -31.8853 -999.796 -47.8786 -18.5354 41.556 141.924 PRESSAVG: 46296000 -15.4244 71.0355 45.8667 71.0355 -8.83348 -26.4534 45.8667 -26.4534 6.86035 GPRESSAVG: 46296000 -14.4349 70.2868 46.1944 72.6945 -8.75212 -28.1608 45.6849 -25.03 6.39199 TIMING: 46296000 CPU: 32462.7, 0.00845377/step Wall: 32462.7, 0.00845377/step, 8.69799 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46296000 1882.2241 10317.3695 6829.4020 77.8292 -68049.1281 -586.2001 0.0000 0.0000 21950.8112 -27577.6922 310.2459 -49528.5034 -27397.4281 308.2974 -305.0414 -295.0069 310398.7374 -5.7992 -5.5984 PRESSURE: 46296500 -30.4589 -292.493 63.7716 -292.493 -453.189 -58.742 63.7716 -58.742 -805.919 GPRESSURE: 46296500 -115.512 -94.389 -60.3037 -214.847 -488.285 -8.63656 98.2538 71.6476 -654.143 PRESSAVG: 46296500 26.2478 46.7415 17.0742 46.7415 -38.8713 -41.5466 17.0742 -41.5466 0.0258425 GPRESSAVG: 46296500 26.4621 48.2473 16.0193 47.1647 -39.2053 -40.8292 17.4416 -42.7816 -1.72458 TIMING: 46296500 CPU: 32466.9, 0.00845915/step Wall: 32466.9, 0.00845915/step, 8.70235 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46296500 1863.7166 10386.1692 6764.3345 78.7366 -67996.2109 -718.6080 0.0000 0.0000 21849.8734 -27771.9886 308.8193 -49621.8620 -27598.8753 308.7193 -429.8554 -419.3131 309733.1412 -4.1992 -4.8226 PRESSURE: 46297000 447.459 208.648 -154.665 208.648 -18.7436 -181.514 -154.665 -181.514 29.3806 GPRESSURE: 46297000 471.064 205.34 122.84 357.327 -41.232 112.539 -58.5284 -174.583 108.008 PRESSAVG: 46297000 -44.6147 78.7712 -15.6841 78.7712 2.00389 -77.71 -15.6841 -77.71 2.55609 GPRESSAVG: 46297000 -43.2615 78.4344 -13.6008 80.0026 0.323804 -74.489 -17.3841 -76.627 2.70288 TIMING: 46297000 CPU: 32471.2, 0.00851049/step Wall: 32471.2, 0.00851049/step, 8.75399 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46297000 1861.9356 10465.8795 6762.7363 69.0688 -68189.0296 -539.0159 0.0000 0.0000 21772.9038 -27795.5216 307.7314 -49568.4253 -27618.3130 308.0371 152.6988 179.2797 310481.7767 -13.3516 -13.4116 PRESSURE: 46297500 -52.6321 -187.707 -199.07 -187.707 12.1688 296.647 -199.07 296.647 456.463 GPRESSURE: 46297500 28.3377 -101.633 -283.675 -11.3924 26.9186 145.593 -391.548 283.948 452.681 PRESSAVG: 46297500 -12.7989 -0.147556 18.6104 -0.147556 35.1189 -46.2225 18.6104 -46.2225 -9.26475 GPRESSAVG: 46297500 -15.2462 -2.82446 18.8937 0.884682 34.6488 -47.614 18.728 -47.8092 -10.2511 TIMING: 46297500 CPU: 32475.4, 0.00846058/step Wall: 32475.4, 0.00846058/step, 8.70148 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46297500 1855.5150 10417.4245 6840.2006 82.7021 -67913.7656 -744.1871 0.0000 0.0000 21817.3298 -27644.7808 308.3593 -49462.1106 -27475.5505 308.6631 138.6666 169.3124 310166.5962 4.3518 3.0505 LDB: ============= START OF LOAD BALANCING ============== 32477.4 LDB: ============== END OF LOAD BALANCING =============== 32477.4 LDB: =============== DONE WITH MIGRATION ================ 32477.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32477.7 LDB: Largest compute 89 load 0.042495 is 14.2% of average load 0.299053 LDB: Average compute 0.010247 is 3.4% of average load 0.299053 LDB: TIME 32477.7 LOAD: AVG 0.299053 MAX 0.319479 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32477.7 LOAD: AVG 0.299053 MAX 0.319479 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32477.7 LOAD: AVG 0.299053 MAX 0.315221 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32477.7 LDB: =============== DONE WITH MIGRATION ================ 32477.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46298000 -95.4474 -124.617 139.154 -124.617 102.916 -242.338 139.154 -242.338 -329.127 GPRESSURE: 46298000 -31.2381 -242.743 193.876 38.2956 83.6148 -442.935 137.973 -243.288 -280.971 PRESSAVG: 46298000 9.19361 57.276 14.1169 57.276 15.7995 16.7492 14.1169 16.7492 -7.33166 GPRESSAVG: 46298000 7.76166 56.7347 16.0109 57.5803 17.404 16.1567 13.2172 18.3626 -8.31233 TIMING: 46298000 CPU: 32479.7, 0.00848174/step Wall: 32479.7, 0.00848174/step, 8.72206 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46298000 1926.1834 10420.2147 6792.7377 83.5018 -68027.5691 -436.5733 0.0000 0.0000 21834.7178 -27406.7870 308.6051 -49241.5048 -27238.3568 310.4064 -107.2192 -76.1980 311223.6156 5.8872 5.6178 PRESSURE: 46298500 -600.498 -17.2861 17.6206 -17.2861 -325.851 62.3229 17.6206 62.3229 -305.342 GPRESSURE: 46298500 -536.378 -20.9853 0.788616 -220.726 -425.281 91.0523 176.379 -2.59805 -212.529 PRESSAVG: 46298500 -26.9132 -16.0796 41.6711 -16.0796 14.7926 20.1521 41.6711 20.1521 -17.2841 GPRESSAVG: 46298500 -25.4868 -16.0992 41.7104 -15.7299 14.6759 20.6036 42.5943 18.719 -17.5487 TIMING: 46298500 CPU: 32483.9, 0.0084362/step Wall: 32483.9, 0.00843621/step, 8.67406 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46298500 1890.6791 10472.6817 6848.9358 76.1096 -67694.5009 -824.1787 0.0000 0.0000 22070.8745 -27159.3989 311.9429 -49230.2734 -26986.4270 311.1950 -410.5636 -391.3959 310798.4531 -9.8016 -9.4532 PRESSURE: 46299000 -402.689 214.418 -92.8082 214.418 -2.50763 -155.01 -92.8082 -155.01 380.665 GPRESSURE: 46299000 -604.463 -32.7374 -30.5823 306.856 200.94 -177.876 -176.518 -264.281 382.32 PRESSAVG: 46299000 -135.025 -4.68816 -0.432985 -4.68816 86.633 -29.0429 -0.432985 -29.0429 -33.5267 GPRESSAVG: 46299000 -135.588 -3.82857 -0.434986 -5.47159 85.9497 -30.1632 -2.89921 -27.0323 -33.7944 TIMING: 46299000 CPU: 32488.1, 0.00846693/step Wall: 32488.1, 0.00846693/step, 8.70448 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46299000 1870.3362 10320.6971 6867.9447 75.5361 -67529.4000 -894.9952 0.0000 0.0000 22030.6775 -27259.2037 311.3747 -49289.8812 -27077.0501 311.2219 -8.1773 -7.0676 309167.9816 -27.3063 -27.8110 LDB: ============= START OF LOAD BALANCING ============== 32490.9 LDB: ============== END OF LOAD BALANCING =============== 32490.9 LDB: =============== DONE WITH MIGRATION ================ 32490.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32491.3 LDB: Largest compute 3191 load 0.044384 is 14.7% of average load 0.301122 LDB: Average compute 0.010283 is 3.4% of average load 0.301122 LDB: TIME 32491.3 LOAD: AVG 0.301122 MAX 0.324945 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32491.3 LOAD: AVG 0.301122 MAX 0.324945 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32491.3 LOAD: AVG 0.301122 MAX 0.317488 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32491.3 LDB: =============== DONE WITH MIGRATION ================ 32491.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46299500 170.127 65.7271 -7.28147 65.7271 -446.981 395.748 -7.28147 395.748 -785.168 GPRESSURE: 46299500 138.97 -101.408 -26.8177 237.107 -385.856 335.638 156.2 324.662 -695.876 PRESSAVG: 46299500 -79.2669 33.705 -20.7582 33.705 61.6507 -2.36492 -20.7582 -2.36492 -30.9494 GPRESSAVG: 46299500 -79.514 31.891 -20.5383 34.5645 60.2495 -0.665019 -18.0048 -0.266171 -30.7612 TIMING: 46299500 CPU: 32492.4, 0.00847613/step Wall: 32492.4, 0.00847613/step, 8.71276 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46299500 1954.4460 10378.2827 6773.3681 78.3720 -67452.0328 -899.6003 0.0000 0.0000 21895.5412 -27271.6231 309.4647 -49167.1643 -27106.9821 310.1887 -354.0076 -314.2538 310417.1839 -16.1885 -16.6752 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 465.892 -203.551 -261.752 -203.551 94.026 107.921 -261.752 107.921 -148.865 GPRESSURE: 46300000 305.024 66.7986 -119.978 -288.876 159.085 82.9203 -438.918 263.876 -41.5492 PRESSAVG: 46300000 -86.6734 21.0235 -8.82173 21.0235 93.1751 56.1621 -8.82173 56.1621 -7.82156 GPRESSAVG: 46300000 -84.3655 20.978 -8.22008 19.0646 92.2419 56.8675 -7.7881 54.9425 -5.94914 TIMING: 46300000 CPU: 32496.6, 0.00854875/step Wall: 32496.6, 0.00854875/step, 8.78622 hours remaining, 3875.109375 MB of memory 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 1868.1258 10365.2694 6847.7324 80.5797 -68027.0359 -687.2115 0.0000 0.0000 22136.4613 -27416.0788 312.8698 -49552.5401 -27233.2847 310.1375 137.0177 140.8534 308402.3420 -0.4400 0.6424 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46300000 PRESSURE: 46300500 134.486 92.5931 281.447 92.5931 175.796 59.671 281.447 59.671 -141.489 GPRESSURE: 46300500 -35.765 93.7493 294.793 94.02 309.492 62.8886 176.422 -128.429 -118.5 PRESSAVG: 46300500 -14.6524 -22.8828 -2.60982 -22.8828 34.5624 61.3294 -2.60982 61.3294 3.22058 GPRESSAVG: 46300500 -15.4781 -24.129 -2.21607 -22.7377 32.3244 59.3582 -3.04307 61.5139 4.34428 TIMING: 46300500 CPU: 32500.9, 0.00846239/step Wall: 32500.9, 0.00846239/step, 8.69628 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46300500 1901.1993 10397.0819 6807.2129 82.4934 -68142.8144 -427.8704 0.0000 0.0000 22078.9279 -27303.7694 312.0567 -49382.6973 -27128.8661 309.7193 56.2641 51.7425 309993.7126 7.7102 7.0635 LDB: ============= START OF LOAD BALANCING ============== 32504.5 LDB: ============== END OF LOAD BALANCING =============== 32504.5 LDB: =============== DONE WITH MIGRATION ================ 32504.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32504.9 LDB: Largest compute 130 load 0.043368 is 14.5% of average load 0.299130 LDB: Average compute 0.010213 is 3.4% of average load 0.299130 LDB: TIME 32504.9 LOAD: AVG 0.29913 MAX 0.318294 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32504.9 LOAD: AVG 0.29913 MAX 0.318294 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32504.9 LOAD: AVG 0.29913 MAX 0.315042 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32504.9 LDB: =============== DONE WITH MIGRATION ================ 32504.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46301000 -263.851 190.621 144.135 190.621 -113.451 135.549 144.135 135.549 -592.81 GPRESSURE: 46301000 -358.777 202.032 111.896 265.025 9.46394 56.7419 16.0229 39.2555 -502.85 PRESSAVG: 46301000 -69.6625 36.5779 37.6829 36.5779 8.37707 17.9961 37.6829 17.9961 8.39309 GPRESSAVG: 46301000 -68.0929 36.0146 38.4932 36.835 8.79056 19.9948 37.1568 18.6501 9.92774 TIMING: 46301000 CPU: 32505.1, 0.0084633/step Wall: 32505.1, 0.0084633/step, 8.69604 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46301000 1903.8398 10372.1576 6765.8827 84.2668 -67911.0386 -407.5741 0.0000 0.0000 21953.3348 -27239.1311 310.2816 -49192.4659 -27067.3793 310.7082 -323.3706 -284.0544 311409.2946 -17.6308 -16.4582 PRESSURE: 46301500 -407.455 -26.4457 25.6161 -26.4457 -33.8416 -78.3516 25.6161 -78.3516 -145.977 GPRESSURE: 46301500 -400.392 128.955 160.701 47.091 55.4291 55.5565 -17.248 54.9625 -270.475 PRESSAVG: 46301500 -132.362 34.6386 -41.6342 34.6386 130.194 -56.1496 -41.6342 -56.1496 -19.3313 GPRESSAVG: 46301500 -131.468 36.0316 -42.6293 32.7746 129.121 -56.6682 -41.926 -56.3779 -19.4639 TIMING: 46301500 CPU: 32509.3, 0.00839287/step Wall: 32509.3, 0.00839287/step, 8.62251 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46301500 1896.4800 10394.7196 6804.6173 72.9593 -67441.9775 -827.9522 0.0000 0.0000 21950.4753 -27150.6784 310.2412 -49101.1536 -26975.6256 310.8699 -195.7579 -205.1460 312078.1169 -7.1667 -7.2706 PRESSURE: 46302000 -959.823 56.3652 188.395 56.3652 427.296 -294.715 188.395 -294.715 -208.331 GPRESSURE: 46302000 -851.106 123.254 357.057 -93.9949 423.432 -162.631 484.767 -175.328 -229.704 PRESSAVG: 46302000 -36.6844 -0.435451 10.1392 -0.435451 35.6798 -106.228 10.1392 -106.228 -20.0689 GPRESSAVG: 46302000 -38.5286 -0.525631 10.9198 -1.09902 35.2179 -105.756 10.2929 -107.633 -19.1369 TIMING: 46302000 CPU: 32513.5, 0.00845007/step Wall: 32513.5, 0.00845007/step, 8.6801 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46302000 1875.7460 10365.7545 6817.9796 91.2914 -67598.7021 -890.3144 0.0000 0.0000 22031.6082 -27306.6368 311.3879 -49338.2451 -27132.1520 310.6224 -246.9530 -219.1257 311676.3776 -7.0245 -7.4825 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 89 load 0.041836 is 13.9% of average load 0.301161 LDB: Average compute 0.010283 is 3.4% of average load 0.301161 LDB: TIME 32518.4 LOAD: AVG 0.301161 MAX 0.325889 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32518.4 LOAD: AVG 0.301161 MAX 0.325889 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32518.4 LOAD: AVG 0.301161 MAX 0.317452 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32518.4 LDB: =============== DONE WITH MIGRATION ================ 32518.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46302500 -90.5319 34.6342 -293.992 34.6342 -26.1318 15.934 -293.992 15.934 170.748 GPRESSURE: 46302500 -30.5921 148.109 -201.192 -120.089 11.0752 36.6538 -164.928 28.1326 125.989 PRESSAVG: 46302500 -39.2672 -7.97547 -58.5724 -7.97547 79.5343 -91.9998 -58.5724 -91.9998 0.00371347 GPRESSAVG: 46302500 -40.1895 -10.4662 -57.043 -6.03757 83.3327 -93.2369 -57.1596 -87.7952 -0.510904 TIMING: 46302500 CPU: 32517.8, 0.00846919/step Wall: 32517.8, 0.00846919/step, 8.69857 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46302500 1863.3477 10337.8110 6797.4146 92.1983 -67743.4752 -758.0262 0.0000 0.0000 22158.4465 -27252.2833 313.1806 -49410.7298 -27084.4253 309.6984 18.0281 35.4906 309778.8865 13.4236 14.2108 PRESSURE: 46303000 286.346 -19.5516 -339.471 -19.5516 160.903 -16.1877 -339.471 -16.1877 -237.745 GPRESSURE: 46303000 255.492 -194.352 -139.628 96.9385 295.314 70.1261 -196.663 6.56743 -226.587 PRESSAVG: 46303000 11.9085 55.7405 -26.4381 55.7405 28.73 -121.457 -26.4381 -121.457 -5.06075 GPRESSAVG: 46303000 12.1962 56.5953 -25.8704 58.3388 27.797 -120.617 -25.8217 -123.511 -6.3634 TIMING: 46303000 CPU: 32522, 0.00842517/step Wall: 32522, 0.00842517/step, 8.65218 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46303000 1861.9230 10499.0739 6779.6369 78.7159 -67805.2382 -583.2606 0.0000 0.0000 22073.9053 -27095.2439 311.9857 -49169.1492 -26922.3917 310.2626 69.8350 108.0729 310379.7064 11.8593 11.2099 PRESSURE: 46303500 -150.241 14.5648 150.028 14.5648 683.521 -264.39 150.028 -264.39 1048.59 GPRESSURE: 46303500 -30.7258 84.9021 251.92 47.2461 797.226 -232.808 -18.59 -100.693 912.57 PRESSAVG: 46303500 -85.2295 58.9063 -32.0479 58.9063 62.289 3.27364 -32.0479 3.27364 -1.40322 GPRESSAVG: 46303500 -86.613 59.1621 -33.521 57.2803 61.8474 2.76968 -33.1487 3.40516 -1.19002 TIMING: 46303500 CPU: 32526.2, 0.00847972/step Wall: 32526.2, 0.00847972/step, 8.70703 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46303500 1778.8160 10317.3686 6783.3566 84.3696 -67474.8779 -669.8127 0.0000 0.0000 21880.9399 -27299.8399 309.2584 -49180.7798 -27130.5615 310.5306 527.2902 559.6899 310355.1022 -8.1146 -8.6519 LDB: ============= START OF LOAD BALANCING ============== 32531.5 LDB: ============== END OF LOAD BALANCING =============== 32531.5 LDB: =============== DONE WITH MIGRATION ================ 32531.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32531.9 LDB: Largest compute 130 load 0.043581 is 14.5% of average load 0.300292 LDB: Average compute 0.010235 is 3.4% of average load 0.300292 LDB: TIME 32531.9 LOAD: AVG 0.300292 MAX 0.326289 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32531.9 LOAD: AVG 0.300292 MAX 0.326289 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32531.9 LOAD: AVG 0.300292 MAX 0.316622 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32531.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32531.9 PRESSURE: 46304000 -328.883 389.253 90.1316 389.253 303.881 308.709 90.1316 308.709 -16.4524 GPRESSURE: 46304000 -194.803 177.244 274.476 247.14 375.745 380.213 -214.683 212.343 -121.467 PRESSAVG: 46304000 -60.0716 34.8285 -21.3334 34.8285 -15.3673 36.1663 -21.3334 36.1663 9.84349 GPRESSAVG: 46304000 -58.7903 35.1548 -21.4552 32.9654 -16.4796 36.4466 -21.9828 34.1728 10.4363 TIMING: 46304000 CPU: 32530.4, 0.0084658/step Wall: 32530.4, 0.00846581/step, 8.69156 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46304000 1875.7544 10305.9296 6797.9559 85.0200 -67804.6982 -711.7467 0.0000 0.0000 22094.2011 -27357.5839 312.2725 -49451.7850 -27179.9251 309.8712 -13.8180 19.8247 310301.4356 -21.8651 -21.6112 PRESSURE: 46304500 473.572 -204.264 -0.8107 -204.264 228.858 -41.4117 -0.8107 -41.4117 82.7565 GPRESSURE: 46304500 303.933 -76.6488 -62.7681 -57.8676 265.161 -147.413 48.9561 -261.386 262.75 PRESSAVG: 46304500 -41.9407 61.439 32.7688 61.439 34.2912 -64.5133 32.7688 -64.5133 34.568 GPRESSAVG: 46304500 -40.7835 59.3119 31.4826 61.7664 34.4523 -65.359 33.3171 -65.0611 34.6635 TIMING: 46304500 CPU: 32534.6, 0.00840371/step Wall: 32534.6, 0.00840371/step, 8.62664 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46304500 1831.1631 10503.3425 6843.1903 93.0047 -67968.6118 -490.6787 0.0000 0.0000 21911.7837 -27276.8062 309.6943 -49188.5899 -27103.4248 310.2428 261.7288 277.2811 310276.3405 8.9728 9.4441 WRITING COORDINATES TO DCD FILE AT STEP 46305000 WRITING COORDINATES TO RESTART FILE AT STEP 46305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46305000 184.226 -72.0907 -67.5555 -72.0907 799.38 67.3558 -67.5555 67.3558 423.645 GPRESSURE: 46305000 235.733 70.8395 -79.8499 17.7788 721.005 87.4379 -32.2715 34.4021 464.915 PRESSAVG: 46305000 -34.5384 -0.211865 -3.58899 -0.211865 1.53363 -40.7977 -3.58899 -40.7977 1.46805 GPRESSAVG: 46305000 -31.3107 -0.792352 -5.41676 -1.49064 1.55275 -42.3437 -4.08551 -41.805 2.3457 TIMING: 46305000 CPU: 32538.9, 0.0084378/step Wall: 32538.9, 0.0084378/step, 8.66046 hours remaining, 3875.109375 MB of memory 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 1798.0522 10242.9451 6783.8756 85.7667 -67971.8966 -531.4108 0.0000 0.0000 22111.8112 -27480.8567 312.5214 -49592.6678 -27299.3616 309.7821 469.0836 473.8845 311322.0933 -10.5122 -9.1374 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46305000 PRESSURE: 46305500 62.6774 -10.085 100.912 -10.085 -212.183 -109.652 100.912 -109.652 273.936 GPRESSURE: 46305500 188.196 78.2864 -13.9198 11.2708 -238.329 -56.6321 161.56 -280.618 152.202 PRESSAVG: 46305500 10.3207 10.7321 41.4136 10.7321 -11.6157 68.0823 41.4136 68.0823 -25.3862 GPRESSAVG: 46305500 10.5538 11.8144 40.7455 9.97954 -12.1454 69.232 43.0413 68.8934 -25.6416 TIMING: 46305500 CPU: 32543.1, 0.00842275/step Wall: 32543.1, 0.00842275/step, 8.64385 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46305500 1849.5660 10369.9269 6908.3300 97.4732 -67908.3468 -599.9943 0.0000 0.0000 21857.6248 -27425.4201 308.9288 -49283.0449 -27255.1989 308.8025 41.4767 34.0229 311143.8499 -8.8938 -9.0777 LDB: ============= START OF LOAD BALANCING ============== 32545 LDB: ============== END OF LOAD BALANCING =============== 32545 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32545 LDB: ============= START OF LOAD BALANCING ============== 32545.4 LDB: Largest compute 2942 load 0.042722 is 14.3% of average load 0.298225 LDB: Average compute 0.010233 is 3.4% of average load 0.298225 LDB: TIME 32545.4 LOAD: AVG 0.298225 MAX 0.323725 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32545.4 LOAD: AVG 0.298225 MAX 0.323725 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32545.4 LOAD: AVG 0.298225 MAX 0.31392 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32545.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32545.4 PRESSURE: 46306000 -724.803 -246.72 401.603 -246.72 354.51 -186.307 401.603 -186.307 -273.103 GPRESSURE: 46306000 -532.255 -408.928 279.278 -240.301 250.486 -225.586 417.431 -128.089 -272.456 PRESSAVG: 46306000 62.3976 34.9791 42.8246 34.9791 -34.5591 51.8085 42.8246 51.8085 18.4281 GPRESSAVG: 46306000 60.7642 35.6559 40.85 34.5785 -34.5012 51.2958 42.9734 51.2465 17.6289 TIMING: 46306000 CPU: 32547.3, 0.0084432/step Wall: 32547.3, 0.0084432/step, 8.66366 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46306000 1838.9006 10330.2697 6913.9003 79.5511 -67898.2625 -738.4538 0.0000 0.0000 22064.9026 -27409.1920 311.8584 -49474.0946 -27231.4091 310.3771 -214.4650 -184.7415 310132.2993 15.4222 14.6307 PRESSURE: 46306500 483.075 -236.732 -65.4058 -236.732 -44.8242 49.3418 -65.4058 49.3418 -20.7484 GPRESSURE: 46306500 410.182 -388.062 -107.04 -318.66 -11.0658 32.2382 110.289 256.653 59.2471 PRESSAVG: 46306500 31.4156 -6.65919 16.6133 -6.65919 -36.568 42.2491 16.6133 42.2491 -31.7865 GPRESSAVG: 46306500 32.6637 -6.06925 16.7447 -5.4926 -36.6984 40.717 16.1236 43.6356 -31.3202 TIMING: 46306500 CPU: 32551.5, 0.00844195/step Wall: 32551.5, 0.00844195/step, 8.66121 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46306500 1909.1755 10353.2233 6900.0017 87.7701 -67965.3429 -484.0384 0.0000 0.0000 21886.0852 -27313.1256 309.3311 -49199.2108 -27144.7255 310.5171 139.1674 152.7877 309949.3723 -12.3130 -11.7850 PRESSURE: 46307000 316.029 -289.683 -272.13 -289.683 -77.3385 213.881 -272.13 213.881 36.9919 GPRESSURE: 46307000 334.991 -412.199 -147.763 -229.687 -40.6353 207.038 29.084 -12.2766 9.09008 PRESSAVG: 46307000 -55.0938 -39.9828 46.1992 -39.9828 -40.4524 49.0965 46.1992 49.0965 9.17028 GPRESSAVG: 46307000 -54.0057 -37.7406 46.5845 -39.6288 -40.6665 49.3306 48.132 45.701 8.33861 TIMING: 46307000 CPU: 32555.7, 0.00844657/step Wall: 32555.7, 0.00844657/step, 8.66478 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46307000 1851.6146 10381.8714 6852.5025 88.3642 -67634.8180 -631.0156 0.0000 0.0000 21748.5042 -27342.9768 307.3866 -49091.4810 -27171.3527 309.5666 91.8942 101.1485 311421.3723 -28.7920 -28.7779 LDB: ============= START OF LOAD BALANCING ============== 32558.6 LDB: ============== END OF LOAD BALANCING =============== 32558.6 LDB: =============== DONE WITH MIGRATION ================ 32558.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32558.9 LDB: Largest compute 1106 load 0.044053 is 14.7% of average load 0.299915 LDB: Average compute 0.010230 is 3.4% of average load 0.299915 LDB: TIME 32558.9 LOAD: AVG 0.299915 MAX 0.322678 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32558.9 LOAD: AVG 0.299915 MAX 0.322678 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32558.9 LOAD: AVG 0.299915 MAX 0.3163 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32558.9 LDB: =============== DONE WITH MIGRATION ================ 32558.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46307500 276.341 127.494 -22.3321 127.494 98.8184 169.794 -22.3321 169.794 305.029 GPRESSURE: 46307500 231.545 131.334 14.0749 -35.3826 205.242 144.154 -187.787 226.854 302.258 PRESSAVG: 46307500 -29.1624 -26.634 31.7073 -26.634 47.9856 21.2844 31.7073 21.2844 13.1026 GPRESSAVG: 46307500 -30.5578 -27.0602 33.6389 -29.4666 48.0081 19.6404 31.8248 22.9846 11.2817 TIMING: 46307500 CPU: 32560, 0.00848079/step Wall: 32560, 0.00848079/step, 8.6987 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46307500 1870.5431 10267.4075 6860.0483 86.0438 -67965.7768 -519.9640 0.0000 0.0000 22040.7771 -27360.9212 311.5175 -49401.6982 -27193.8727 309.3600 226.7297 246.3481 309293.5402 10.6419 9.5773 PRESSURE: 46308000 -299.504 -207.192 -295.362 -207.192 -822.201 118.923 -295.362 118.923 446.505 GPRESSURE: 46308000 -300.511 -204.544 -260.771 -40.6799 -656.647 52.2846 -260.734 302.94 277.926 PRESSAVG: 46308000 -65.8204 39.9972 3.88449 39.9972 39.7432 13.3077 3.88449 13.3077 0.898276 GPRESSAVG: 46308000 -63.2781 38.4157 3.13331 40.0869 39.6674 11.7373 3.79314 12.2595 -1.42944 TIMING: 46308000 CPU: 32564.3, 0.00859087/step Wall: 32564.3, 0.00859087/step, 8.81041 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46308000 1873.1611 10321.9304 6837.8958 85.2664 -67712.4858 -638.9109 0.0000 0.0000 22004.3234 -27228.8196 311.0022 -49233.1430 -27058.9350 310.9508 -225.0667 -226.4108 311759.7214 -8.3930 -8.3467 PRESSURE: 46308500 346.312 127.128 -67.7916 127.128 -26.7014 -99.5879 -67.7916 -99.5879 14.6586 GPRESSURE: 46308500 432.516 0.103498 -66.3917 13.8695 -41.2472 -71.2739 20.6146 -45.5166 47.4181 PRESSAVG: 46308500 -43.6202 -14.2902 -25.2387 -14.2902 44.1677 43.2051 -25.2387 43.2051 -32.1131 GPRESSAVG: 46308500 -43.9573 -14.1513 -24.465 -14.3126 42.854 42.0723 -25.3582 43.1353 -31.7403 TIMING: 46308500 CPU: 32568.6, 0.00866045/step Wall: 32568.6, 0.00866045/step, 8.88057 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46308500 1831.3367 10473.3592 6895.2496 80.1102 -67946.6752 -582.9335 0.0000 0.0000 22009.9741 -27239.5789 311.0821 -49249.5530 -27067.7832 310.0578 111.4229 146.2290 310736.7093 -10.5219 -10.9479 LDB: ============= START OF LOAD BALANCING ============== 32572.3 LDB: ============== END OF LOAD BALANCING =============== 32572.3 LDB: =============== DONE WITH MIGRATION ================ 32572.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32572.6 LDB: Largest compute 130 load 0.043766 is 14.6% of average load 0.300621 LDB: Average compute 0.010265 is 3.4% of average load 0.300621 LDB: TIME 32572.6 LOAD: AVG 0.300621 MAX 0.323529 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32572.6 LOAD: AVG 0.300621 MAX 0.323529 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32572.6 LOAD: AVG 0.300621 MAX 0.316871 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32572.6 LDB: =============== DONE WITH MIGRATION ================ 32572.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46309000 401.485 97.2735 -393.551 97.2735 -25.5538 220.361 -393.551 220.361 -371.246 GPRESSURE: 46309000 289.102 133.61 -333.862 91.446 215.997 351.435 -386.061 156.408 -413.098 PRESSAVG: 46309000 -27.6891 33.3911 13.1501 33.3911 -5.21845 -21.5472 13.1501 -21.5472 -10.9943 GPRESSAVG: 46309000 -28.4549 30.2446 12.4834 32.9543 -4.08726 -20.8364 14.4496 -18.7857 -10.1831 TIMING: 46309000 CPU: 32572.8, 0.00848774/step Wall: 32572.8, 0.00848774/step, 8.7023 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46309000 1871.1237 10391.6621 6941.2892 89.7942 -67732.2632 -658.9543 0.0000 0.0000 22094.4510 -27002.8972 312.2761 -49097.3482 -26833.6514 311.6873 1.5617 30.6670 310127.7504 -14.6339 -14.2418 PRESSURE: 46309500 272.503 -238.079 -212.901 -238.079 414.455 -366.387 -212.901 -366.387 202.302 GPRESSURE: 46309500 372.856 -351.52 -312.332 -286.376 347.948 -253.594 108.633 22.4595 233.572 PRESSAVG: 46309500 72.0533 -1.71324 -16.0538 -1.71324 -14.7748 -90.7901 -16.0538 -90.7901 1.84848 GPRESSAVG: 46309500 72.7238 0.705861 -17.7466 -1.6918 -13.0635 -91.1414 -13.6114 -91.3322 1.94102 TIMING: 46309500 CPU: 32577.1, 0.00849104/step Wall: 32577.1, 0.00849104/step, 8.70449 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46309500 1918.5698 10407.3701 6814.2397 84.2888 -67658.5064 -692.2166 0.0000 0.0000 21903.5737 -27222.6807 309.5783 -49126.2544 -27056.4651 310.2849 296.4201 318.1253 310079.9176 19.7090 20.5338 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: 46310000 345.82 -48.4361 59.7666 -48.4361 -215.527 439.256 59.7666 439.256 42.8797 GPRESSURE: 46310000 154.878 -81.7681 -30.1222 -158.238 -147.962 511.383 181.564 210.078 132.325 PRESSAVG: 46310000 83.5152 -22.59 31.2745 -22.59 -24.2846 -27.2123 31.2745 -27.2123 -5.24732 GPRESSAVG: 46310000 82.8127 -22.377 30.6329 -22.4677 -24.3545 -28.0512 32.7778 -27.05 -5.87313 TIMING: 46310000 CPU: 32581.4, 0.00854741/step Wall: 32581.4, 0.00854741/step, 8.7611 hours remaining, 3875.109375 MB of memory 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 1866.7445 10250.5108 6839.5788 85.0135 -67821.0322 -660.9347 0.0000 0.0000 22009.1025 -27431.0167 311.0698 -49440.1192 -27260.5376 309.7045 57.7244 46.4137 311314.1563 17.9944 17.5284 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46310000 LDB: ============= START OF LOAD BALANCING ============== 32585.9 LDB: ============== END OF LOAD BALANCING =============== 32585.9 LDB: =============== DONE WITH MIGRATION ================ 32585.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32586.2 LDB: Largest compute 130 load 0.042146 is 14.1% of average load 0.299082 LDB: Average compute 0.010258 is 3.4% of average load 0.299082 LDB: TIME 32586.2 LOAD: AVG 0.299082 MAX 0.319509 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32586.2 LOAD: AVG 0.299082 MAX 0.319509 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32586.2 LOAD: AVG 0.299082 MAX 0.31529 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32586.2 LDB: =============== DONE WITH MIGRATION ================ 32586.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46310500 537.716 -61.1107 508.094 -61.1107 -67.9831 -100.618 508.094 -100.618 -535.162 GPRESSURE: 46310500 477.163 -43.6514 341.752 -116.951 -74.6238 -165.318 220.541 -3.87479 -435.427 PRESSAVG: 46310500 35.9912 -21.3987 -32.3574 -21.3987 23.3071 28.3839 -32.3574 28.3839 2.6057 GPRESSAVG: 46310500 36.0496 -23.2036 -32.5315 -21.0998 22.642 26.7003 -32.2552 29.9658 2.13361 TIMING: 46310500 CPU: 32585.6, 0.00846813/step Wall: 32585.6, 0.00846813/step, 8.67865 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46310500 1911.1267 10347.5361 6819.7540 86.0365 -67637.4467 -719.3526 0.0000 0.0000 21795.8580 -27396.4881 308.0559 -49192.3461 -27235.3254 310.3377 -21.8098 -10.9627 310823.6672 20.6347 20.2751 PRESSURE: 46311000 -214.742 -193.48 466.329 -193.48 117.383 427.112 466.329 427.112 335.152 GPRESSURE: 46311000 -339.633 -120.92 438.933 -220.664 164.92 376.925 90.1105 367.466 462.256 PRESSAVG: 46311000 -38.0806 -0.205779 -12.5573 -0.205779 27.9574 -35.3671 -12.5573 -35.3671 -15.444 GPRESSAVG: 46311000 -37.0148 -0.433192 -10.7291 -1.99985 26.95 -35.8663 -12.7113 -38.1951 -13.6558 TIMING: 46311000 CPU: 32589.8, 0.00840787/step Wall: 32589.8, 0.00840787/step, 8.61574 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46311000 1910.7548 10459.9014 6855.4030 74.4732 -67670.2768 -751.8595 0.0000 0.0000 21900.3649 -27221.2389 309.5329 -49121.6038 -27051.4633 311.0276 79.2641 95.8475 309347.4108 -8.5224 -7.9069 PRESSURE: 46311500 274.773 -94.7904 -196.635 -94.7904 163.684 -3.48859 -196.635 -3.48859 -307.836 GPRESSURE: 46311500 177.831 -122.861 -150.82 -311.907 318.06 -70.9746 -88.6315 136.464 -269.98 PRESSAVG: 46311500 62.7893 -64.7869 33.0256 -64.7869 24.8786 -17.8379 33.0256 -17.8379 -4.41796 GPRESSAVG: 46311500 63.868 -65.6298 32.7119 -63.6494 24.5793 -18.3069 31.9772 -15.3392 -2.95146 TIMING: 46311500 CPU: 32594, 0.0084666/step Wall: 32594, 0.00846661/step, 8.67474 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46311500 1902.2915 10265.0480 6909.3237 89.6877 -67938.2364 -599.9322 0.0000 0.0000 21968.4331 -27403.3848 310.4950 -49371.8178 -27235.5523 311.1475 43.5406 75.3040 308301.0154 27.7500 28.4986 LDB: ============= START OF LOAD BALANCING ============== 32599.4 LDB: ============== END OF LOAD BALANCING =============== 32599.4 LDB: =============== DONE WITH MIGRATION ================ 32599.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32599.7 LDB: Largest compute 130 load 0.043437 is 14.4% of average load 0.301418 LDB: Average compute 0.010288 is 3.4% of average load 0.301418 LDB: TIME 32599.7 LOAD: AVG 0.301418 MAX 0.330843 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32599.7 LOAD: AVG 0.301418 MAX 0.330843 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32599.7 LOAD: AVG 0.301418 MAX 0.317851 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32599.7 LDB: =============== DONE WITH MIGRATION ================ 32599.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46312000 8.22444 192.928 470.855 192.928 242.126 193.993 470.855 193.993 -610.888 GPRESSURE: 46312000 44.0511 226.63 405.767 208.079 184.212 134.679 179.569 351.067 -444.824 PRESSAVG: 46312000 15.0332 -8.44498 -25.9675 -8.44498 8.18301 -2.44637 -25.9675 -2.44637 9.58474 GPRESSAVG: 46312000 14.3638 -7.20172 -24.8304 -6.52691 9.29487 -1.62088 -25.1026 -4.14654 8.55058 TIMING: 46312000 CPU: 32598.3, 0.0084743/step Wall: 32598.3, 0.0084743/step, 8.68145 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46312000 1904.0618 10270.8175 6879.0112 92.8058 -67617.6903 -744.8612 0.0000 0.0000 21859.8191 -27356.0360 308.9599 -49215.8551 -27191.1555 309.7437 -120.1794 -72.1871 309515.8285 10.9336 10.7364 PRESSURE: 46312500 149.882 -208.976 -203.147 -208.976 855.386 255.652 -203.147 255.652 -39.4848 GPRESSURE: 46312500 174.654 -263.734 -383.103 -212.59 780.006 290.172 -190.266 98.6365 13.186 PRESSAVG: 46312500 -1.5451 39.3252 5.66957 39.3252 -20.3314 -2.48234 5.66957 -2.48234 -7.71845 GPRESSAVG: 46312500 0.00579602 40.1906 5.45462 37.7852 -21.4128 -2.53205 6.3804 -2.91451 -7.22925 TIMING: 46312500 CPU: 32602.5, 0.00837598/step Wall: 32602.5, 0.00837598/step, 8.57957 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46312500 1887.9335 10421.4893 6837.3530 75.4990 -67845.5658 -504.8856 0.0000 0.0000 21884.0065 -27244.1700 309.3017 -49128.1766 -27080.7589 310.5705 321.9276 322.6153 308766.1751 -9.8650 -9.5454 PRESSURE: 46313000 214.474 -154.135 -345.384 -154.135 -13.2118 -87.3369 -345.384 -87.3369 582.425 GPRESSURE: 46313000 349.74 -128.926 -454.636 -271.105 59.5182 -150.45 -272.611 204.198 464.435 PRESSAVG: 46313000 -21.5179 6.98868 -46.9729 6.98868 51.0432 10.3344 -46.9729 10.3344 -10.7144 GPRESSAVG: 46313000 -20.6943 4.99733 -45.9982 8.91077 51.9488 9.70847 -45.861 11.2221 -10.4291 TIMING: 46313000 CPU: 32606.7, 0.00841035/step Wall: 32606.7, 0.00841035/step, 8.6136 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46313000 1875.8595 10457.1904 6791.5909 81.6308 -67735.4743 -664.1756 0.0000 0.0000 22103.4950 -27089.8832 312.4039 -49193.3782 -26919.5575 312.1136 261.2291 291.2312 309202.0674 6.2703 6.9418 PRESSURE: 46313500 825.066 147.092 -250.04 147.092 -64.9767 -341.167 -250.04 -341.167 235.503 GPRESSURE: 46313500 825.266 140.978 -370.146 -22.6896 -124.737 -228.279 -96.4339 -144.581 264.198 PRESSAVG: 46313500 58.3429 14.1008 -10.1969 14.1008 1.84091 6.68703 -10.1969 6.68703 -13.734 GPRESSAVG: 46313500 59.3112 15.8904 -11.4774 12.9593 2.07993 6.08507 -9.50512 7.04753 -13.7401 TIMING: 46313500 CPU: 32610.9, 0.00840937/step Wall: 32610.9, 0.00840937/step, 8.61143 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46313500 1882.6493 10285.3009 6792.5525 91.1961 -67635.0395 -678.5819 0.0000 0.0000 22179.0664 -27082.8561 313.4720 -49261.9225 -26901.0385 310.3261 331.8642 321.5757 309077.3920 15.4833 15.8837 LDB: ============= START OF LOAD BALANCING ============== 32612.8 LDB: ============== END OF LOAD BALANCING =============== 32612.8 LDB: =============== DONE WITH MIGRATION ================ 32612.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32613.2 LDB: Largest compute 130 load 0.043286 is 14.4% of average load 0.300938 LDB: Average compute 0.010294 is 3.4% of average load 0.300938 LDB: TIME 32613.2 LOAD: AVG 0.300938 MAX 0.323114 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32613.2 LOAD: AVG 0.300938 MAX 0.323114 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32613.2 LOAD: AVG 0.300938 MAX 0.317067 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32613.2 LDB: =============== DONE WITH MIGRATION ================ 32613.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46314000 -313.989 -17.9992 41.3123 -17.9992 -835.414 197.537 41.3123 197.537 520.97 GPRESSURE: 46314000 -307.633 -145.061 210.982 -40.8199 -608.237 148.377 -16.9156 141.831 262.744 PRESSAVG: 46314000 10.4769 -4.70392 -33.9971 -4.70392 46.0692 47.3399 -33.9971 47.3399 -7.79623 GPRESSAVG: 46314000 11.5977 -2.15378 -33.2634 -5.82649 46.834 49.8059 -36.2166 49.9266 -6.98128 TIMING: 46314000 CPU: 32615.1, 0.0084322/step Wall: 32615.1, 0.0084322/step, 8.63364 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46314000 1888.3992 10297.9884 6836.9351 79.2981 -67493.0017 -853.5161 0.0000 0.0000 21956.7593 -27287.1376 310.3300 -49243.8969 -27120.8508 311.3979 -209.4777 -217.7088 309003.4543 16.2500 17.1501 PRESSURE: 46314500 -74.8064 101.515 -453.849 101.515 -156.873 26.2497 -453.849 26.2497 -372.466 GPRESSURE: 46314500 -126.426 208.381 -294.684 172.198 -99.2824 -119.228 -292.252 195.362 -307.158 PRESSAVG: 46314500 -31.4784 27.6781 -33.4618 27.6781 51.4781 28.2037 -33.4618 28.2037 42.9754 GPRESSAVG: 46314500 -33.6505 25.819 -33.1335 27.8441 48.6727 27.2097 -34.5335 29.1137 41.8712 TIMING: 46314500 CPU: 32619.3, 0.00841596/step Wall: 32619.3, 0.00841596/step, 8.61584 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46314500 1826.7474 10373.5595 6845.8506 90.4725 -67893.5807 -649.4119 0.0000 0.0000 21930.7750 -27475.5877 309.9627 -49406.3627 -27303.8546 310.0197 -201.3817 -177.6222 309801.5148 20.9917 18.9645 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 -313.963 83.6615 -11.8295 83.6615 89.8001 -6.43215 -11.8295 -6.43215 403.504 GPRESSURE: 46315000 -205.959 -42.851 58.7981 133.277 87.8678 -163.599 -65.1712 22.8551 355.794 PRESSAVG: 46315000 -101.902 10.6153 -51.0565 10.6153 37.1361 -41.5618 -51.0565 -41.5618 -5.20743 GPRESSAVG: 46315000 -104.335 9.74768 -52.2436 10.8239 38.4959 -41.4648 -51.6413 -38.3206 -3.07767 TIMING: 46315000 CPU: 32623.5, 0.00845868/step Wall: 32623.5, 0.00845868/step, 8.6584 hours remaining, 3875.109375 MB of memory 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 1883.7735 10373.8340 6839.8165 88.3789 -67873.0457 -643.3957 0.0000 0.0000 21874.0242 -27456.6143 309.1606 -49330.6385 -27278.5457 309.7609 59.7804 79.2343 310589.8759 -23.3246 -22.9722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46315000 LDB: ============= START OF LOAD BALANCING ============== 32626.4 LDB: ============== END OF LOAD BALANCING =============== 32626.4 LDB: =============== DONE WITH MIGRATION ================ 32626.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32626.7 LDB: Largest compute 130 load 0.043093 is 14.3% of average load 0.301394 LDB: Average compute 0.010247 is 3.4% of average load 0.301394 LDB: TIME 32626.7 LOAD: AVG 0.301394 MAX 0.325383 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32626.7 LOAD: AVG 0.301394 MAX 0.325383 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32626.7 LOAD: AVG 0.301394 MAX 0.317862 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32626.7 LDB: =============== DONE WITH MIGRATION ================ 32626.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46315500 -426.027 466.943 165.121 466.943 143.616 -114.376 165.121 -114.376 206.064 GPRESSURE: 46315500 -285.473 296.804 142 536.898 57.8555 -229.341 149.37 -192.44 187.795 PRESSAVG: 46315500 -33.9771 -0.852364 -34.6955 -0.852364 10.2665 -9.54534 -34.6955 -9.54534 17.2436 GPRESSAVG: 46315500 -33.4757 -1.58549 -34.2323 -4.26773 10.6061 -8.82836 -34.4792 -9.47228 15.6197 TIMING: 46315500 CPU: 32627.8, 0.00846578/step Wall: 32627.8, 0.00846578/step, 8.66449 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46315500 1944.8198 10296.9893 6838.5247 79.1690 -67707.7845 -830.3310 0.0000 0.0000 21963.9188 -27414.6938 310.4312 -49378.6126 -27254.0617 308.7084 -25.4491 -13.2741 310590.7662 -2.1556 -2.4166 PRESSURE: 46316000 -157.753 805.933 65.8189 805.933 276.609 -42.2796 65.8189 -42.2796 -1149.47 GPRESSURE: 46316000 -176.829 736.221 1.52846 646.982 307.575 -160.057 -17.5586 -199.628 -1139.66 PRESSAVG: 46316000 -73.3868 73.366 38.5416 73.366 44.8264 -17.1434 38.5416 -17.1434 -4.85835 GPRESSAVG: 46316000 -74.3781 71.8782 37.1655 73.986 46.1675 -18.8038 39.2088 -17.5915 -4.33433 TIMING: 46316000 CPU: 32631.9, 0.00836138/step Wall: 32631.9, 0.00836138/step, 8.55648 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46316000 1859.3720 10257.4662 6892.2548 76.1906 -67458.0720 -898.9083 0.0000 0.0000 21909.8996 -27361.7971 309.6677 -49271.6967 -27185.2553 309.6867 -343.5384 -336.3040 311925.7882 -11.1396 -10.8483 PRESSURE: 46316500 -35.7091 -159.664 86.49 -159.664 52.3337 198.827 86.49 198.827 488.86 GPRESSURE: 46316500 -72.346 -127.886 131.802 -422.058 109.606 203.8 -57.6424 49.3759 575.463 PRESSAVG: 46316500 -107.937 -29.3459 -45.2869 -29.3459 71.1646 -20.5562 -45.2869 -20.5562 2.80679 GPRESSAVG: 46316500 -109.095 -28.4818 -46.4317 -27.4721 72.9554 -16.3033 -44.3614 -21.7646 2.86561 TIMING: 46316500 CPU: 32636.2, 0.00843927/step Wall: 32636.2, 0.00843927/step, 8.63501 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46316500 1850.3108 10269.9386 6849.4176 90.1500 -67713.1911 -574.0028 0.0000 0.0000 21896.9957 -27330.3812 309.4853 -49227.3769 -27166.8387 310.3253 168.4950 204.2410 310959.8911 -11.3218 -11.0914 LDB: ============= START OF LOAD BALANCING ============== 32639.8 LDB: ============== END OF LOAD BALANCING =============== 32639.8 LDB: =============== DONE WITH MIGRATION ================ 32639.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32640.1 LDB: Largest compute 130 load 0.044781 is 14.9% of average load 0.300244 LDB: Average compute 0.010241 is 3.4% of average load 0.300244 LDB: TIME 32640.2 LOAD: AVG 0.300244 MAX 0.322621 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32640.2 LOAD: AVG 0.300244 MAX 0.322621 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32640.2 LOAD: AVG 0.300244 MAX 0.316223 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32640.2 LDB: =============== DONE WITH MIGRATION ================ 32640.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46317000 -210.443 -179.202 133.341 -179.202 85.3071 159.287 133.341 159.287 357.294 GPRESSURE: 46317000 -114.059 -159.213 158.416 -33.9335 59.1427 186.005 2.48892 -161.372 346.079 PRESSAVG: 46317000 -35.2095 -30.956 -0.788863 -30.956 53.6333 25.137 -0.788863 25.137 19.2451 GPRESSAVG: 46317000 -36.0306 -29.8982 0.873852 -31.5353 52.8276 24.2679 -0.224731 25.8346 20.4715 TIMING: 46317000 CPU: 32640.4, 0.00840727/step Wall: 32640.4, 0.00840728/step, 8.60111 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46317000 1863.3083 10296.3929 6824.0943 74.9745 -67937.2563 -541.1474 0.0000 0.0000 21872.9745 -27546.6593 309.1458 -49419.6338 -27375.2736 309.4093 77.3860 97.0541 310833.9110 12.5563 12.4228 PRESSURE: 46317500 -613.607 2.86269 137.003 2.86269 -341.693 -193.865 137.003 -193.865 -518.967 GPRESSURE: 46317500 -545.94 0.0661826 90.8264 32.4334 -313.945 -344.648 188.684 -209.678 -573.628 PRESSAVG: 46317500 -61.6348 -31.8356 -30.1091 -31.8356 44.4803 30.2641 -30.1091 30.2641 30.3829 GPRESSAVG: 46317500 -63.1763 -32.161 -29.5455 -31.0513 42.5145 31.029 -31.18 32.888 31.2256 TIMING: 46317500 CPU: 32644.6, 0.00838978/step Wall: 32644.6, 0.00838977/step, 8.58204 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46317500 1855.5605 10373.3483 6847.7559 82.4954 -67641.9031 -681.8004 0.0000 0.0000 22002.5111 -27162.0323 310.9766 -49164.5434 -26997.1333 310.4381 -491.4226 -477.8376 311137.7241 4.4094 3.5213 PRESSURE: 46318000 166.183 90.9365 298.82 90.9365 238.488 -121.939 298.82 -121.939 82.4138 GPRESSURE: 46318000 222.936 191.23 119.709 163.439 169.768 -22.7748 420.945 -92.1954 154.633 PRESSAVG: 46318000 -6.3551 50.3193 -20.0901 50.3193 60.439 66.3092 -20.0901 66.3092 24.3822 GPRESSAVG: 46318000 -10.8444 49.8467 -20.8274 49.3918 59.307 65.6277 -21.0753 65.9337 23.9013 TIMING: 46318000 CPU: 32648.7, 0.00834112/step Wall: 32648.7, 0.00834112/step, 8.53111 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46318000 1886.6454 10419.6240 6824.3833 102.4631 -67972.3969 -519.6527 0.0000 0.0000 21961.8172 -27297.1166 310.4015 -49258.9338 -27137.7000 310.7907 162.3615 182.4458 310213.5625 26.1554 24.1213 LDB: ============= START OF LOAD BALANCING ============== 32653.2 LDB: ============== END OF LOAD BALANCING =============== 32653.2 LDB: =============== DONE WITH MIGRATION ================ 32653.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32653.5 LDB: Largest compute 89 load 0.043630 is 14.5% of average load 0.300189 LDB: Average compute 0.010240 is 3.4% of average load 0.300189 LDB: TIME 32653.5 LOAD: AVG 0.300189 MAX 0.319957 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32653.6 LOAD: AVG 0.300189 MAX 0.319957 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32653.6 LOAD: AVG 0.300189 MAX 0.316539 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32653.6 LDB: =============== DONE WITH MIGRATION ================ 32653.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46318500 -348.849 94.6398 -111.04 94.6398 72.1121 -19.9347 -111.04 -19.9347 -283.245 GPRESSURE: 46318500 -221.905 276.617 -24.9894 35.1924 -84.5733 64.1049 -68.1468 63.4212 -159.052 PRESSAVG: 46318500 -52.8241 9.17739 47.5994 9.17739 10.1546 -21.1761 47.5994 -21.1761 -18.7348 GPRESSAVG: 46318500 -54.4962 9.65953 47.2114 10.1704 9.50636 -22.1809 47.5513 -20.6267 -17.2742 TIMING: 46318500 CPU: 32652.9, 0.00842933/step Wall: 32652.9, 0.00842933/step, 8.62016 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46318500 1888.5883 10340.2884 6817.8993 85.2694 -67994.6136 -598.0903 0.0000 0.0000 22056.0570 -27404.6015 311.7334 -49460.6585 -27220.8198 310.0140 -186.6605 -155.1768 310655.3053 -20.4681 -20.7547 PRESSURE: 46319000 83.2095 18.4959 -2.50374 18.4959 33.1852 -173.304 -2.50374 -173.304 -289.924 GPRESSURE: 46319000 65.4482 137.104 92.8949 54.1121 8.05964 -77.4204 -33.5176 -63.1771 -169.715 PRESSAVG: 46319000 -0.609667 5.23171 57.0211 5.23171 73.5606 40.5714 57.0211 40.5714 -1.84212 GPRESSAVG: 46319000 -0.718198 5.46582 56.0793 4.30771 73.8444 40.4726 55.7879 39.6564 -1.98689 TIMING: 46319000 CPU: 32657.1, 0.00840534/step Wall: 32657.1, 0.00840534/step, 8.59446 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46319000 1781.1409 10237.0809 6865.3226 75.1369 -67483.2932 -871.4433 0.0000 0.0000 21985.2083 -27410.8470 310.7321 -49396.0553 -27242.3257 309.3527 -57.8430 -32.0691 311249.7785 23.7029 23.7131 PRESSURE: 46319500 422.359 -114.584 229.809 -114.584 176.646 150.464 229.809 150.464 -273.295 GPRESSURE: 46319500 269.482 -130.496 177.506 124.09 210.86 175.514 143.88 92.7243 -106.745 PRESSAVG: 46319500 12.9817 59.478 26.6104 59.478 23.2372 17.8806 26.6104 17.8806 -7.62978 GPRESSAVG: 46319500 9.53974 56.7535 26.7639 59.9414 25.4795 19.7024 25.8331 16.338 -7.77785 TIMING: 46319500 CPU: 32661.4, 0.00843704/step Wall: 32661.4, 0.00843704/step, 8.6257 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46319500 1890.1026 10306.7998 6826.6228 91.9134 -67912.6077 -600.3677 0.0000 0.0000 22069.4676 -27328.0692 311.9230 -49397.5368 -27155.5004 309.7023 108.5700 124.5323 309688.0724 9.5297 9.0805 LDB: ============= START OF LOAD BALANCING ============== 32666.7 LDB: ============== END OF LOAD BALANCING =============== 32666.7 LDB: =============== DONE WITH MIGRATION ================ 32666.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32667 LDB: Largest compute 3089 load 0.047940 is 16.0% of average load 0.299479 LDB: Average compute 0.010241 is 3.4% of average load 0.299479 LDB: TIME 32667 LOAD: AVG 0.299479 MAX 0.326486 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32667 LOAD: AVG 0.299479 MAX 0.326486 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32667 LOAD: AVG 0.299479 MAX 0.31576 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32667 LDB: =============== DONE WITH MIGRATION ================ 32667.1 Info: useSync: 1 useProxySync: 0 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 -233.35 304.791 -485.844 304.791 155.525 -28.657 -485.844 -28.657 263.576 GPRESSURE: 46320000 -2.27158 322.964 -424.544 204.193 1.66213 -68.24 -203.485 43.7515 259.94 PRESSAVG: 46320000 -69.6772 35.5575 7.557 35.5575 19.3616 -5.8907 7.557 -5.8907 1.90665 GPRESSAVG: 46320000 -69.5276 37.0946 9.40117 35.3118 20.4559 -4.87685 10.3757 -4.93207 0.935833 TIMING: 46320000 CPU: 32665.6, 0.00846638/step Wall: 32665.6, 0.00846638/step, 8.65452 hours remaining, 3875.109375 MB of memory 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 1862.7411 10250.1849 6849.2244 82.0705 -67801.8125 -543.0196 0.0000 0.0000 21993.7437 -27306.8676 310.8527 -49300.6112 -27132.6464 310.7653 61.9169 86.4434 310548.1828 -16.1363 -16.0453 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46320000 PRESSURE: 46320500 -491.991 -288.33 -74.1556 -288.33 -472.125 -258.419 -74.1556 -258.419 358.598 GPRESSURE: 46320500 -426.915 -210.249 -50.3359 32.6537 -510.158 -209.697 -24.3017 -343.125 365.523 PRESSAVG: 46320500 15.6087 14.1313 57.1685 14.1313 63.7392 -94.574 57.1685 -94.574 -7.33288 GPRESSAVG: 46320500 14.8689 17.0081 55.3844 14.1909 63.679 -94.2348 54.6545 -92.6655 -8.32432 TIMING: 46320500 CPU: 32669.8, 0.00836428/step Wall: 32669.8, 0.00836428/step, 8.54899 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46320500 1824.1549 10292.4132 6805.5857 95.7525 -67755.7121 -638.8283 0.0000 0.0000 21836.3908 -27540.2434 308.6287 -49376.6342 -27370.4445 310.0314 -201.8393 -190.5166 310959.7866 24.0050 23.4079 PRESSURE: 46321000 503.176 -550.77 -22.94 -550.77 287.643 -365.674 -22.94 -365.674 -508.734 GPRESSURE: 46321000 522.58 -307.743 -35.1858 -401.591 322.648 -535.794 85.505 -308.822 -476.607 PRESSAVG: 46321000 18.6469 4.20591 31.5666 4.20591 -53.5245 -77.6988 31.5666 -77.6988 13.3257 GPRESSAVG: 46321000 18.1198 2.80705 33.6093 4.33419 -54.3084 -77.9621 35.4557 -78.0384 12.9303 TIMING: 46321000 CPU: 32674, 0.00841728/step Wall: 32674, 0.00841728/step, 8.60199 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46321000 1856.2634 10417.0344 6820.2185 81.3189 -67889.7369 -601.9117 0.0000 0.0000 22020.6141 -27296.1993 311.2325 -49316.8133 -27118.9306 309.6854 94.0280 122.8737 311238.1353 -7.1840 -7.7528 PRESSURE: 46321500 345.99 -401.595 292.907 -401.595 375.993 -92.1389 292.907 -92.1389 -263.539 GPRESSURE: 46321500 355.067 -185.838 226.664 -140.281 278.457 39.3512 211.072 -114.35 -176.278 PRESSAVG: 46321500 -19.8026 -53.5573 17.3866 -53.5573 36.2351 32.1856 17.3866 32.1856 13.6152 GPRESSAVG: 46321500 -21.3579 -50.3885 15.4921 -51.9428 36.515 33.2206 18.4385 31.9249 13.7903 TIMING: 46321500 CPU: 32678.2, 0.00839475/step Wall: 32678.2, 0.00839475/step, 8.5778 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46321500 1923.5338 10362.1726 6775.5009 74.1631 -68127.4978 -619.7502 0.0000 0.0000 21904.9095 -27706.9682 309.5972 -49611.8777 -27531.5941 309.1582 152.8146 152.4155 309642.4358 10.0159 9.6491 LDB: ============= START OF LOAD BALANCING ============== 32680.2 LDB: ============== END OF LOAD BALANCING =============== 32680.2 LDB: =============== DONE WITH MIGRATION ================ 32680.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32680.5 LDB: Largest compute 1480 load 0.042830 is 14.2% of average load 0.301136 LDB: Average compute 0.010293 is 3.4% of average load 0.301136 LDB: TIME 32680.5 LOAD: AVG 0.301136 MAX 0.328832 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32680.5 LOAD: AVG 0.301136 MAX 0.328832 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32680.5 LOAD: AVG 0.301136 MAX 0.317471 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32680.5 LDB: =============== DONE WITH MIGRATION ================ 32680.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46322000 495.41 -290.352 60.1629 -290.352 83.6573 -167.942 60.1629 -167.942 -54.8868 GPRESSURE: 46322000 391.33 -223.616 48.5986 -339.798 159.496 -98.761 168.119 -57.6401 -6.02644 PRESSAVG: 46322000 48.9079 19.705 34.5519 19.705 16.9317 -42.1634 34.5519 -42.1634 16.6581 GPRESSAVG: 46322000 47.5554 20.1444 33.3422 18.5291 17.3516 -42.361 35.5607 -43.2713 16.4989 TIMING: 46322000 CPU: 32682.4, 0.0084433/step Wall: 32682.4, 0.0084433/step, 8.62623 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46322000 1927.2475 10461.7864 6765.4919 87.6827 -67987.0095 -739.4651 0.0000 0.0000 21870.8505 -27613.4156 309.1158 -49484.2661 -27452.5037 308.8343 174.7269 181.6000 308890.2289 27.4992 27.1353 PRESSURE: 46322500 396.491 -189.568 212.603 -189.568 16.9325 202.949 212.603 202.949 -25.8126 GPRESSURE: 46322500 280.483 -41.2754 373.72 -1.55615 202.276 290.897 34.1391 146.621 -26.5403 PRESSAVG: 46322500 -19.5307 -39.8887 2.65699 -39.8887 24.3417 -51.1112 2.65699 -51.1112 -4.19994 GPRESSAVG: 46322500 -19.3173 -40.5864 4.13066 -40.2769 22.1018 -50.9918 2.61301 -50.7683 -3.82853 TIMING: 46322500 CPU: 32686.6, 0.00845254/step Wall: 32686.6, 0.00845254/step, 8.6345 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46322500 1872.4068 10431.5145 6823.7865 100.0618 -68140.0023 -485.6265 0.0000 0.0000 21960.5568 -27437.3023 310.3837 -49397.8591 -27270.5952 310.3600 129.2037 152.0728 309053.6082 0.2037 -0.3480 PRESSURE: 46323000 228.322 237.589 284.714 237.589 -203.767 -11.4732 284.714 -11.4732 44.0632 GPRESSURE: 46323000 106.651 216.454 287.971 194.092 -147.213 -177.954 180.242 164.527 139.743 PRESSAVG: 46323000 1.27212 21.1858 -8.93343 21.1858 -24.261 23.7203 -8.93343 23.7203 37.4845 GPRESSAVG: 46323000 1.75968 20.059 -7.55586 22.8006 -21.5307 25.1728 -9.79418 24.4184 38.0896 TIMING: 46323000 CPU: 32690.8, 0.00839241/step Wall: 32690.8, 0.00839241/step, 8.57191 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46323000 1884.8972 10379.8578 6841.8180 70.5439 -67784.1656 -711.0811 0.0000 0.0000 22126.6418 -27191.4879 312.7310 -49318.1297 -27016.2721 311.7007 22.8725 33.0603 309227.6356 4.8319 6.1062 LDB: ============= START OF LOAD BALANCING ============== 32693.6 LDB: ============== END OF LOAD BALANCING =============== 32693.6 LDB: =============== DONE WITH MIGRATION ================ 32693.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32694 LDB: Largest compute 3237 load 0.043229 is 14.5% of average load 0.299153 LDB: Average compute 0.010241 is 3.4% of average load 0.299153 LDB: TIME 32694 LOAD: AVG 0.299153 MAX 0.323879 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32694 LOAD: AVG 0.299153 MAX 0.323879 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32694 LOAD: AVG 0.299153 MAX 0.315164 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32694 LDB: =============== DONE WITH MIGRATION ================ 32694 Info: useSync: 1 useProxySync: 0 PRESSURE: 46323500 -118.79 164.802 -97.0622 164.802 -290.807 -104.107 -97.0622 -104.107 -228.626 GPRESSURE: 46323500 -33.8501 130.004 -69.107 292.381 -368.721 -136.022 37.8436 107.402 -204.629 PRESSAVG: 46323500 12.5468 47.8189 63.2635 47.8189 -11.046 44.9646 63.2635 44.9646 -21.429 GPRESSAVG: 46323500 10.2173 44.546 64.6969 49.4259 -9.85775 44.7284 64.9975 44.8542 -22.2941 TIMING: 46323500 CPU: 32695, 0.00843171/step Wall: 32695, 0.00843171/step, 8.61089 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46323500 1893.0363 10422.4846 6896.7858 87.4742 -67641.6459 -749.3618 0.0000 0.0000 21884.6456 -27206.5811 309.3108 -49091.2268 -27032.1413 311.6980 -212.7411 -202.3999 311527.4289 -6.6427 -7.3115 PRESSURE: 46324000 592.755 -209.331 -16.4598 -209.331 -45.7016 -99.048 -16.4598 -99.048 -163.105 GPRESSURE: 46324000 565.149 -260.705 -43.1423 163.425 -55.2874 -31.173 93.2646 74.6409 -81.6292 PRESSAVG: 46324000 5.62792 -21.1649 -25.4944 -21.1649 1.31897 49.3071 -25.4944 49.3071 12.8457 GPRESSAVG: 46324000 5.34526 -20.6389 -24.0714 -24.0291 1.45728 49.3954 -27.151 50.1943 11.8829 TIMING: 46324000 CPU: 32699.2, 0.00840027/step Wall: 32699.2, 0.00840027/step, 8.57761 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46324000 1816.3671 10353.1530 6876.1273 94.4721 -67832.0681 -554.5211 0.0000 0.0000 21960.0439 -27286.4257 310.3764 -49246.4697 -27118.1967 311.0739 127.9827 142.7443 308763.3815 6.5975 6.2285 PRESSURE: 46324500 117.701 23.9924 -168.083 23.9924 -251.443 63.5474 -168.083 63.5474 200.781 GPRESSURE: 46324500 137.99 86.0421 -395.128 36.2303 -62.2405 27.6467 -198.48 339.809 81.1754 PRESSAVG: 46324500 43.9689 33.0474 -10.3736 33.0474 -8.30883 17.6809 -10.3736 17.6809 20.9479 GPRESSAVG: 46324500 45.1855 35.0286 -9.61222 33.0712 -10.4081 16.1884 -11.3946 20.3282 22.3143 TIMING: 46324500 CPU: 32703.5, 0.00842109/step Wall: 32703.5, 0.00842109/step, 8.5977 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46324500 1830.8376 10311.1103 6875.0394 91.4760 -67660.7163 -709.3960 0.0000 0.0000 21908.1034 -27353.5457 309.6423 -49261.6491 -27180.4892 310.7618 22.3463 52.3084 310616.5008 18.8693 19.0306 LDB: ============= START OF LOAD BALANCING ============== 32707.1 LDB: ============== END OF LOAD BALANCING =============== 32707.1 LDB: =============== DONE WITH MIGRATION ================ 32707.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32707.5 LDB: Largest compute 586 load 0.042412 is 14.0% of average load 0.302046 LDB: Average compute 0.010278 is 3.4% of average load 0.302046 LDB: TIME 32707.5 LOAD: AVG 0.302046 MAX 0.33522 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32707.5 LOAD: AVG 0.302046 MAX 0.33522 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32707.5 LOAD: AVG 0.302046 MAX 0.31863 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32707.5 LDB: =============== DONE WITH MIGRATION ================ 32707.5 Info: useSync: 1 useProxySync: 0 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 -583.748 28.5272 120.157 28.5272 -530.397 13.0318 120.157 13.0318 -377.911 GPRESSURE: 46325000 -533.885 -139.513 74.4419 108.257 -582.893 -55.9148 -136.612 -136.758 -324.124 PRESSAVG: 46325000 84.0026 -22.7368 0.612334 -22.7368 20.0744 40.2855 0.612334 40.2855 19.6813 GPRESSAVG: 46325000 82.5669 -23.8831 -1.38279 -22.1471 20.9308 41.6384 1.36617 39.0722 19.665 TIMING: 46325000 CPU: 32707.7, 0.00851022/step Wall: 32707.7, 0.00851022/step, 8.68752 hours remaining, 3875.109375 MB of memory 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 1912.5078 10423.9761 6846.3802 85.8021 -67741.1505 -659.9382 0.0000 0.0000 21809.2918 -27323.1307 308.2457 -49132.4225 -27156.5867 310.6812 -497.3519 -480.3006 310446.7339 41.2528 41.0542 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46325000 PRESSURE: 46325500 629.548 -21.7154 -236.16 -21.7154 97.9555 -229.635 -236.16 -229.635 148.767 GPRESSURE: 46325500 624.892 111.414 -181.831 -224.223 56.8223 -156.054 -299.607 -70.434 216.238 PRESSAVG: 46325500 26.6323 -14.8927 -44.6816 -14.8927 -77.9137 13.887 -44.6816 13.887 -30.2393 GPRESSAVG: 46325500 26.8354 -14.7148 -44.4636 -15.7342 -77.2859 13.1408 -45.7829 15.177 -30.3918 TIMING: 46325500 CPU: 32711.9, 0.0084437/step Wall: 32711.9, 0.0084437/step, 8.61843 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46325500 1910.5542 10397.5640 6773.0445 71.1880 -67839.2711 -468.1656 0.0000 0.0000 21932.1645 -27222.9215 309.9824 -49155.0860 -27050.9477 310.8086 292.0902 299.3173 310810.1233 -27.1736 -26.9474 PRESSURE: 46326000 14.6332 33.3559 324.58 33.3559 80.704 88.2102 324.58 88.2102 92.2131 GPRESSURE: 46326000 71.0975 140.866 415.558 28.7421 83.386 162.928 358.516 -103.529 115.628 PRESSAVG: 46326000 35.5123 -31.6358 -28.9259 -31.6358 -46.3711 -67.4699 -28.9259 -67.4699 25.7489 GPRESSAVG: 46326000 37.28 -29.8096 -26.483 -30.2574 -47.4943 -67.16 -29.6201 -69.385 25.3625 TIMING: 46326000 CPU: 32716.1, 0.00842398/step Wall: 32716.1, 0.00842398/step, 8.59714 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46326000 1889.2294 10241.9416 6793.9473 84.6535 -67733.4658 -632.6755 0.0000 0.0000 21999.9745 -27356.3950 310.9408 -49356.3695 -27176.4014 311.0652 62.5168 90.0370 310760.4868 4.9634 5.0494 LDB: ============= START OF LOAD BALANCING ============== 32720.7 LDB: ============== END OF LOAD BALANCING =============== 32720.7 LDB: =============== DONE WITH MIGRATION ================ 32720.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32721 LDB: Largest compute 3033 load 0.041224 is 13.8% of average load 0.299437 LDB: Average compute 0.010247 is 3.4% of average load 0.299437 LDB: TIME 32721 LOAD: AVG 0.299437 MAX 0.326335 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32721 LOAD: AVG 0.299437 MAX 0.326335 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32721 LOAD: AVG 0.299437 MAX 0.315808 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32721 LDB: =============== DONE WITH MIGRATION ================ 32721 Info: useSync: 1 useProxySync: 0 PRESSURE: 46326500 52.326 -152.425 -86.003 -152.425 262.184 -292.774 -86.003 -292.774 529.178 GPRESSURE: 46326500 119.628 -137.267 -39.8551 -62.7571 246.382 -109.722 -196.092 -427.332 531.424 PRESSAVG: 46326500 87.0126 -2.92182 -41.4979 -2.92182 -60.1451 37.9109 -41.4979 37.9109 13.3519 GPRESSAVG: 46326500 86.6024 -4.50413 -41.1826 -4.65651 -58.6863 38.0592 -41.434 39.1338 12.6406 TIMING: 46326500 CPU: 32720.4, 0.00847636/step Wall: 32720.4, 0.00847636/step, 8.64941 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46326500 1880.1861 10306.7829 6773.8298 76.6144 -67844.7524 -578.1166 0.0000 0.0000 21860.1162 -27525.3396 308.9641 -49385.4558 -27352.6404 310.5825 281.2293 299.1444 310338.3550 13.4065 13.5189 PRESSURE: 46327000 -438.352 -284.296 130.826 -284.296 42.7436 -207.279 130.826 -207.279 -492.938 GPRESSURE: 46327000 -302.185 -372.234 11.8826 -119.948 49.8658 -246.488 67.4643 -77.4598 -494.725 PRESSAVG: 46327000 -6.42175 15.8334 -9.61076 15.8334 68.5373 -33.3311 -9.61076 -33.3311 7.7871 GPRESSAVG: 46327000 -6.73749 14.2419 -10.25 18.2287 67.2649 -32.0177 -10.2636 -32.8276 6.21557 TIMING: 46327000 CPU: 32724.6, 0.00842025/step Wall: 32724.6, 0.00842025/step, 8.59099 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46327000 1943.6952 10432.8924 6856.3672 79.7001 -67901.4575 -615.9548 0.0000 0.0000 21952.3149 -27252.4424 310.2672 -49204.7573 -27077.1898 310.4255 -296.1822 -249.0146 309837.4564 23.3009 22.2476 PRESSURE: 46327500 80.9939 -123.812 103.968 -123.812 -200.462 -147.08 103.968 -147.08 -527.5 GPRESSURE: 46327500 117.661 -118.637 105.26 -249.985 -169.032 -129.672 67.1508 -63.0388 -587.324 PRESSAVG: 46327500 16.585 -32.7173 -5.20162 -32.7173 -31.6393 -8.44921 -5.20162 -8.44921 6.87117 GPRESSAVG: 46327500 16.2795 -32.7729 -5.48255 -33.0233 -31.099 -6.16918 -5.92315 -9.71992 10.793 TIMING: 46327500 CPU: 32728.8, 0.00848523/step Wall: 32728.8, 0.00848523/step, 8.65611 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46327500 1886.4396 10188.2671 6805.1621 83.2168 -67380.2747 -834.1465 0.0000 0.0000 21718.4472 -27532.8884 306.9618 -49251.3356 -27366.9948 310.0518 -215.6560 -212.8982 311496.3497 -2.7277 -1.3422 LDB: ============= START OF LOAD BALANCING ============== 32734.2 LDB: ============== END OF LOAD BALANCING =============== 32734.2 LDB: =============== DONE WITH MIGRATION ================ 32734.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32734.5 LDB: Largest compute 3088 load 0.042564 is 14.2% of average load 0.300040 LDB: Average compute 0.010210 is 3.4% of average load 0.300040 LDB: TIME 32734.5 LOAD: AVG 0.30004 MAX 0.320765 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32734.5 LOAD: AVG 0.30004 MAX 0.320765 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32734.5 LOAD: AVG 0.30004 MAX 0.315282 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32734.5 LDB: =============== DONE WITH MIGRATION ================ 32734.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46328000 -364.625 -237.914 -53.8936 -237.914 -267.795 -381.065 -53.8936 -381.065 212.849 GPRESSURE: 46328000 -243.42 -156.697 -178.716 -170.699 -184.403 -369.149 85.3834 -440.278 50.1306 PRESSAVG: 46328000 59.4408 15.8087 6.89148 15.8087 1.29503 0.378718 6.89148 0.378718 6.34095 GPRESSAVG: 46328000 58.8965 14.1207 6.87384 14.1371 3.83339 1.46987 3.98114 0.906978 6.75786 TIMING: 46328000 CPU: 32733.1, 0.0084637/step Wall: 32733.1, 0.00846371/step, 8.63298 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46328000 1861.4045 10442.8504 6790.5041 77.4897 -67831.5630 -576.4401 0.0000 0.0000 21663.9020 -27571.8524 306.1908 -49235.7545 -27402.8924 308.8417 -139.8570 -125.8976 311966.2235 22.3589 23.1626 PRESSURE: 46328500 95.0552 -276.267 -198.537 -276.267 -1161.17 344.219 -198.537 344.219 -993.926 GPRESSURE: 46328500 84.0393 -137.715 -126.364 -203.665 -1001.95 373.149 -280.246 5.14602 -1038.53 PRESSAVG: 46328500 5.53566 36.674 -19.2048 36.674 -35.2622 1.38406 -19.2048 1.38406 -17.0369 GPRESSAVG: 46328500 6.34727 36.0443 -21.8961 37.7568 -34.5346 0.586423 -20.351 -0.0590707 -17.286 TIMING: 46328500 CPU: 32737.3, 0.00840162/step Wall: 32737.3, 0.00840162/step, 8.56848 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46328500 1873.5243 10424.2897 6832.0127 90.8341 -67510.2813 -830.3185 0.0000 0.0000 21995.7028 -27124.2362 310.8804 -49119.9390 -26945.4506 309.6133 -686.6805 -652.1464 310784.9397 -15.5878 -15.1578 PRESSURE: 46329000 -195.567 60.5332 -85.9055 60.5332 643.123 144.723 -85.9055 144.723 653.269 GPRESSURE: 46329000 -179.458 137.745 -170.594 130.792 778.015 134.659 48.1324 149.08 536.103 PRESSAVG: 46329000 -56.6343 75.5374 -37.3058 75.5374 24.2142 83.151 -37.3058 83.151 27.99 GPRESSAVG: 46329000 -56.6392 74.2213 -37.3097 76.3639 25.4615 82.9319 -36.444 81.185 28.9219 TIMING: 46329000 CPU: 32741.5, 0.00840522/step Wall: 32741.5, 0.00840522/step, 8.57099 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46329000 1852.6534 10466.9331 6812.6324 73.5265 -67888.6204 -494.9496 0.0000 0.0000 21976.5910 -27201.2335 310.6103 -49177.8246 -27019.6445 311.0018 366.9417 378.2200 311079.3413 -1.4767 -0.7519 PRESSURE: 46329500 -313.629 -9.21314 289.074 -9.21314 -703.703 -94.3503 289.074 -94.3503 -173.426 GPRESSURE: 46329500 -349.741 -69.4598 293.868 -45.9367 -596.291 -236.328 312.582 40.7945 -107.131 PRESSAVG: 46329500 -11.8224 -16.7333 -17.8481 -16.7333 51.9827 -30.2783 -17.8481 -30.2783 -23.0235 GPRESSAVG: 46329500 -11.4119 -16.2091 -18.8165 -16.7795 53.096 -29.7673 -17.9722 -29.6207 -23.0369 TIMING: 46329500 CPU: 32745.7, 0.00842493/step Wall: 32745.7, 0.00842493/step, 8.58992 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46329500 1858.0376 10386.5522 6800.3485 84.0776 -67904.1472 -628.6456 0.0000 0.0000 22024.5610 -27379.2160 311.2883 -49403.7769 -27203.0542 310.6566 -396.9191 -351.0545 311286.4083 5.7123 6.2158 LDB: ============= START OF LOAD BALANCING ============== 32747.7 LDB: ============== END OF LOAD BALANCING =============== 32747.7 LDB: =============== DONE WITH MIGRATION ================ 32747.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32748 LDB: Largest compute 2939 load 0.043057 is 14.3% of average load 0.300800 LDB: Average compute 0.010268 is 3.4% of average load 0.300800 LDB: TIME 32748 LOAD: AVG 0.3008 MAX 0.32087 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32748 LOAD: AVG 0.3008 MAX 0.32087 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32748 LOAD: AVG 0.3008 MAX 0.317014 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32748 LDB: =============== DONE WITH MIGRATION ================ 32748 Info: useSync: 1 useProxySync: 0 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 -13.4977 217.653 -492.508 217.653 -406.543 -82.7551 -492.508 -82.7551 -174.5 GPRESSURE: 46330000 23.2393 256.526 -523.669 97.1253 -380.835 -230.585 -423.652 -48.8835 -226.41 PRESSAVG: 46330000 -5.62762 41.9554 -5.71954 41.9554 -23.6371 -39.2833 -5.71954 -39.2833 15.1716 GPRESSAVG: 46330000 -5.5785 44.4069 -6.63515 41.9666 -26.3096 -40.0759 -4.56345 -38.3197 15.063 TIMING: 46330000 CPU: 32749.9, 0.00845101/step Wall: 32749.9, 0.00845101/step, 8.61534 hours remaining, 3875.109375 MB of memory 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 1900.7846 10341.8127 6829.2320 75.3001 -67694.5328 -713.3076 0.0000 0.0000 21866.7424 -27393.9685 309.0577 -49260.7109 -27220.5956 309.5107 -198.1803 -194.6685 311014.5291 -4.6977 -5.6084 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46330000 PRESSURE: 46330500 682.809 -414.713 -41.7982 -414.713 164.018 13.843 -41.7982 13.843 596.284 GPRESSURE: 46330500 610.825 -292.582 -0.724003 -354.822 403.221 1.52023 -127.404 50.5032 613.562 PRESSAVG: 46330500 16.4105 42.884 -5.71333 42.884 -34.9141 -29.9798 -5.71333 -29.9798 38.4896 GPRESSAVG: 46330500 17.5605 42.8941 -4.35428 42.7648 -34.5464 -31.0342 -5.81207 -30.7364 37.5421 TIMING: 46330500 CPU: 32754.1, 0.00841679/step Wall: 32754.1, 0.00841679/step, 8.57928 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46330500 1832.7883 10353.3206 6815.9569 90.8920 -67560.0586 -730.3659 0.0000 0.0000 22023.1982 -27174.2685 311.2690 -49197.4667 -27004.6614 310.7046 481.0370 542.5363 310588.4865 6.6620 6.8521 PRESSURE: 46331000 168.414 59.6536 -253.006 59.6536 -94.5604 -31.286 -253.006 -31.286 -38.4029 GPRESSURE: 46331000 124.882 -17.7155 -83.61 -63.0874 24.0962 26.7004 -94.7224 -84.1769 -29.2581 PRESSAVG: 46331000 -32.8226 -10.7207 59.0217 -10.7207 14.7528 21.4317 59.0217 21.4317 -4.75558 GPRESSAVG: 46331000 -32.7018 -8.65943 61.1828 -10.515 12.9073 21.204 58.6594 19.638 -5.83817 TIMING: 46331000 CPU: 32758.3, 0.00841008/step Wall: 32758.3, 0.00841008/step, 8.57128 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46331000 1868.7698 10435.8260 6768.9037 84.7418 -67807.7765 -542.4369 0.0000 0.0000 21761.9358 -27430.0364 307.5764 -49191.9722 -27271.5003 310.0671 11.8169 39.9066 311794.9259 -7.6084 -8.5442 LDB: ============= START OF LOAD BALANCING ============== 32761.1 LDB: ============== END OF LOAD BALANCING =============== 32761.1 LDB: =============== DONE WITH MIGRATION ================ 32761.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32761.5 LDB: Largest compute 2942 load 0.041594 is 13.9% of average load 0.299765 LDB: Average compute 0.010248 is 3.4% of average load 0.299765 LDB: TIME 32761.5 LOAD: AVG 0.299765 MAX 0.319562 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32761.5 LOAD: AVG 0.299765 MAX 0.319562 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32761.5 LOAD: AVG 0.299765 MAX 0.316177 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32761.5 LDB: =============== DONE WITH MIGRATION ================ 32761.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46331500 -74.0224 49.4484 -125.944 49.4484 -434.863 362.927 -125.944 362.927 -233.059 GPRESSURE: 46331500 1.31275 69.3027 -89.7254 191.057 -347.461 455.435 -91.8221 183.977 -343.053 PRESSAVG: 46331500 9.46306 -8.30712 45.1858 -8.30712 42.4722 51.4224 45.1858 51.4224 -4.6573 GPRESSAVG: 46331500 10.0525 -7.55865 44.4893 -10.6424 42.9332 51.2061 43.9736 54.0877 -3.48064 TIMING: 46331500 CPU: 32762.5, 0.00841171/step Wall: 32762.5, 0.00841171/step, 8.57176 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46331500 1873.8664 10236.7214 6779.1313 96.0958 -67680.4607 -708.7165 0.0000 0.0000 21827.4277 -27575.9347 308.5021 -49403.3624 -27397.0172 309.3661 -247.3147 -229.7335 310923.0730 15.7593 16.5017 PRESSURE: 46332000 117.899 115.326 119.064 115.326 -349.584 207.117 119.064 207.117 -217.325 GPRESSURE: 46332000 -156.15 13.1081 236.158 153.379 -260.224 290.356 -54.2127 -26.9583 4.46756 PRESSAVG: 46332000 -9.77612 30.8552 -64.6316 30.8552 51.6799 22.9107 -64.6316 22.9107 -7.20038 GPRESSAVG: 46332000 -10.7457 29.7048 -63.7707 32.7807 51.5257 22.8183 -63.4938 21.5901 -7.02938 TIMING: 46332000 CPU: 32766.7, 0.0083919/step Wall: 32766.7, 0.0083919/step, 8.55042 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46332000 1882.4276 10375.3686 6769.5716 84.4934 -67917.9194 -580.5685 0.0000 0.0000 22005.4425 -27381.1841 311.0181 -49386.6266 -27207.7125 309.0960 -149.6702 -137.3022 310467.4163 11.5678 11.2502 PRESSURE: 46332500 -581.608 -340.648 388.052 -340.648 -34.7518 220.535 388.052 220.535 -60.0352 GPRESSURE: 46332500 -737.488 -232.612 430.572 -349.003 -10.1246 65.8559 356.952 170.018 50.9324 PRESSAVG: 46332500 5.22115 52.3502 71.4956 52.3502 -58.8705 -10.7791 71.4956 -10.7791 -12.4073 GPRESSAVG: 46332500 5.24058 50.9151 71.0519 52.9511 -57.4972 -12.6029 71.9133 -13.3177 -12.0603 TIMING: 46332500 CPU: 32770.9, 0.00839589/step Wall: 32770.9, 0.00839589/step, 8.55331 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46332500 1901.1566 10345.9221 6768.5683 80.8776 -67832.2573 -582.0176 0.0000 0.0000 21878.8935 -27438.8568 309.2295 -49317.7503 -27264.7721 309.6532 -225.4649 -232.2267 310842.4174 -22.0189 -21.4390 LDB: ============= START OF LOAD BALANCING ============== 32774.6 LDB: ============== END OF LOAD BALANCING =============== 32774.6 LDB: =============== DONE WITH MIGRATION ================ 32774.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32774.9 LDB: Largest compute 3196 load 0.043663 is 14.6% of average load 0.299750 LDB: Average compute 0.010225 is 3.4% of average load 0.299750 LDB: TIME 32774.9 LOAD: AVG 0.29975 MAX 0.319124 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32774.9 LOAD: AVG 0.29975 MAX 0.319124 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32774.9 LOAD: AVG 0.29975 MAX 0.316144 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32774.9 LDB: =============== DONE WITH MIGRATION ================ 32774.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46333000 302.989 6.3618 28.7307 6.3618 106.442 -445.467 28.7307 -445.467 220.092 GPRESSURE: 46333000 230.457 -226.288 73.8541 -105.904 333.234 -371.732 69.7625 -440.485 92.8056 PRESSAVG: 46333000 -36.6686 -27.1985 31.6337 -27.1985 -6.90046 10.3266 31.6337 10.3266 1.99858 GPRESSAVG: 46333000 -36.5571 -28.6179 31.8775 -26.8043 -8.225 12.1965 32.1652 12.1224 1.8731 TIMING: 46333000 CPU: 32775.1, 0.00843873/step Wall: 32775.1, 0.00843873/step, 8.59578 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46333000 1876.9064 10417.6666 6808.5230 87.3914 -68178.9876 -362.4388 0.0000 0.0000 22024.9236 -27326.0155 311.2934 -49350.9391 -27152.0489 309.9069 209.8409 218.8323 310720.3637 -13.8568 -14.3030 PRESSURE: 46333500 328.587 369.429 48.1613 369.429 324.439 -245.462 48.1613 -245.462 465.5 GPRESSURE: 46333500 497.63 120.295 63.813 372.311 342.438 -169.054 149.609 -333.936 339.258 PRESSAVG: 46333500 16.1907 -49.953 -17.4691 -49.953 29.3233 37.6234 -17.4691 37.6234 1.04422 GPRESSAVG: 46333500 18.0267 -48.597 -18.1473 -49.4978 29.466 34.814 -18.9841 38.0357 0.0495915 TIMING: 46333500 CPU: 32779.4, 0.00842798/step Wall: 32779.4, 0.00842798/step, 8.58367 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46333500 1877.8027 10321.3240 6794.0467 73.7773 -67954.7331 -603.8832 0.0000 0.0000 21903.9609 -27587.7047 309.5837 -49491.6657 -27414.9935 309.7307 372.8424 393.1084 309503.1380 15.5194 15.8474 PRESSURE: 46334000 -148.21 -426.977 -86.0325 -426.977 -271.475 -308.311 -86.0325 -308.311 -386.45 GPRESSURE: 46334000 -222.866 -363.722 -196.522 -388.583 -134.395 -176.094 -26.8422 -673.532 -385.38 PRESSAVG: 46334000 -44.1479 32.9237 5.20654 32.9237 51.3588 8.57325 5.20654 8.57325 -16.0657 GPRESSAVG: 46334000 -45.1696 33.0654 5.66119 30.6699 50.6336 10.6386 6.04517 8.8262 -13.9546 TIMING: 46334000 CPU: 32783.6, 0.00841738/step Wall: 32783.6, 0.00841738/step, 8.5717 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46334000 1918.0990 10275.1111 6812.3724 77.9490 -67735.6791 -730.7315 0.0000 0.0000 21973.3665 -27409.5124 310.5647 -49382.8789 -27239.9519 308.8643 -268.7115 -247.5473 310752.2835 -2.9516 -2.8302 LDB: ============= START OF LOAD BALANCING ============== 32788 LDB: ============== END OF LOAD BALANCING =============== 32788 LDB: =============== DONE WITH MIGRATION ================ 32788 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32788.4 LDB: Largest compute 1458 load 0.040943 is 13.7% of average load 0.299185 LDB: Average compute 0.010201 is 3.4% of average load 0.299185 LDB: TIME 32788.4 LOAD: AVG 0.299185 MAX 0.325669 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32788.4 LOAD: AVG 0.299185 MAX 0.325669 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32788.4 LOAD: AVG 0.299185 MAX 0.314975 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32788.4 LDB: =============== DONE WITH MIGRATION ================ 32788.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46334500 -152.431 -199.655 169.105 -199.655 -380.238 70.9357 169.105 70.9357 291.93 GPRESSURE: 46334500 -47.5456 -147.698 176.809 -208.751 -520.005 35.5376 124.194 -60.6725 355.993 PRESSAVG: 46334500 5.38324 14.7052 -27.496 14.7052 1.70759 0.0374298 -27.496 0.0374298 -22.8688 GPRESSAVG: 46334500 7.5741 13.344 -27.5276 12.8832 0.136143 -0.128026 -29.0459 0.875444 -24.412 TIMING: 46334500 CPU: 32787.7, 0.00836483/step Wall: 32787.7, 0.00836483/step, 8.51702 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46334500 1851.9188 10282.7410 6726.4318 97.1184 -67801.1289 -578.7835 0.0000 0.0000 21971.2994 -27450.4030 310.5355 -49421.7024 -27278.8262 309.7971 -80.2462 -70.5191 311622.1944 -5.2593 -5.5672 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 185.042 -211.655 357.181 -211.655 427.131 -189.71 357.181 -189.71 9.93198 GPRESSURE: 46335000 50.8263 -304.577 566.671 -337.165 490.453 -39.9658 74.769 -171.357 125.094 PRESSAVG: 46335000 -58.9585 14.9263 24.6109 14.9263 77.7883 -0.0855137 24.6109 -0.0855137 9.00035 GPRESSAVG: 46335000 -59.6837 14.3413 23.0916 15.2037 77.0955 1.00617 23.1294 2.46748 8.92751 TIMING: 46335000 CPU: 32792, 0.00846935/step Wall: 32792, 0.00846936/step, 8.62227 hours remaining, 3875.109375 MB of memory 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 1865.8035 10416.4577 6777.3047 73.0897 -68017.1432 -509.8554 0.0000 0.0000 21968.1119 -27426.2311 310.4904 -49394.3430 -27249.7422 310.7828 207.3682 222.1243 310402.3920 9.2767 8.7797 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46335000 PRESSURE: 46335500 38.6845 -187.045 189.851 -187.045 621.579 -76.9846 189.851 -76.9846 120.624 GPRESSURE: 46335500 190.838 -167.083 145.938 -224.97 377.073 -177.994 196.893 -66.7594 259.069 PRESSAVG: 46335500 -29.8 -0.608774 -17.2116 -0.608775 13.9886 -1.97205 -17.2116 -1.97205 38.2584 GPRESSAVG: 46335500 -29.6326 -2.73448 -15.8052 -2.09998 13.2067 -0.611658 -17.109 -3.52177 39.2141 TIMING: 46335500 CPU: 32796.2, 0.00838826/step Wall: 32796.2, 0.00838826/step, 8.53855 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46335500 1869.7739 10532.7004 6855.3195 83.5852 -68013.2337 -456.6401 0.0000 0.0000 21882.1643 -27246.3304 309.2757 -49128.4947 -27078.2259 310.1596 260.2960 275.6600 310824.4727 7.4823 7.5961 LDB: ============= START OF LOAD BALANCING ============== 32801.5 LDB: ============== END OF LOAD BALANCING =============== 32801.5 LDB: =============== DONE WITH MIGRATION ================ 32801.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32801.8 LDB: Largest compute 3089 load 0.043282 is 14.5% of average load 0.298784 LDB: Average compute 0.010224 is 3.4% of average load 0.298784 LDB: TIME 32801.8 LOAD: AVG 0.298784 MAX 0.316024 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32801.8 LOAD: AVG 0.298784 MAX 0.316024 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32801.8 LOAD: AVG 0.298784 MAX 0.315111 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32801.8 LDB: =============== DONE WITH MIGRATION ================ 32801.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46336000 -92.1074 150.625 97.107 150.625 132.674 289.86 97.107 289.86 396.906 GPRESSURE: 46336000 -86.4473 323.184 75.4681 226.998 285.107 132.567 150.392 251.427 316.632 PRESSAVG: 46336000 43.3383 16.2335 47.9333 16.2335 -56.6592 16.4537 47.9333 16.4537 -23.2183 GPRESSAVG: 46336000 43.1604 19.0991 49.8777 16.4985 -56.2809 16.7611 46.8884 16.2642 -23.0363 TIMING: 46336000 CPU: 32800.4, 0.00837475/step Wall: 32800.4, 0.00837475/step, 8.52363 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46336000 1892.4877 10306.8646 6830.3029 88.7986 -67730.3726 -559.5553 0.0000 0.0000 21990.8536 -27180.6206 310.8119 -49171.4743 -27003.1959 311.1928 145.8243 171.7639 311028.2959 -12.1797 -12.0523 PRESSURE: 46336500 135.347 461.901 -98.8 461.901 726.669 -106.538 -98.8 -106.538 179.316 GPRESSURE: 46336500 205.874 385.292 -203.788 272.321 533.435 -360.126 -16.9041 -58.5372 330.921 PRESSAVG: 46336500 29.4247 48.2776 -9.61108 48.2776 10.0648 -16.5772 -9.61108 -16.5772 -29.7623 GPRESSAVG: 46336500 30.5829 45.9587 -9.16215 48.413 9.93736 -19.2525 -10.4964 -16.396 -28.5169 TIMING: 46336500 CPU: 32804.5, 0.00837237/step Wall: 32804.5, 0.00837237/step, 8.52005 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46336500 1858.7433 10429.6141 6857.0706 89.8174 -67936.6290 -478.9460 0.0000 0.0000 21979.7243 -27200.6053 310.6546 -49180.3295 -27024.2568 311.2336 347.1105 356.7435 310395.4339 3.2424 4.0011 PRESSURE: 46337000 -464.029 393.057 527.346 393.057 -834.259 -213.432 527.346 -213.432 -300.622 GPRESSURE: 46337000 -528.895 237.08 444.293 619.818 -610.31 -223.382 441.283 -200.944 -326.852 PRESSAVG: 46337000 -53.4829 60.6477 -19.7011 60.6477 18.3046 -91.7887 -19.7011 -91.7887 -3.05862 GPRESSAVG: 46337000 -52.4026 62.7246 -20.2146 60.7345 18.6316 -90.9033 -20.9494 -92.6381 -4.82996 TIMING: 46337000 CPU: 32808.7, 0.00839095/step Wall: 32808.7, 0.00839095/step, 8.5378 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46337000 1844.9984 10276.8017 6820.3403 79.8834 -67659.1097 -838.8869 0.0000 0.0000 22033.9872 -27441.9857 311.4215 -49475.9728 -27268.2143 310.1159 -532.9702 -488.6858 310804.3279 -12.7456 -12.8670 PRESSURE: 46337500 181.49 26.847 -288.283 26.847 -26.1986 10.5265 -288.283 10.5265 292.902 GPRESSURE: 46337500 172.139 35.0781 -282.968 0.132673 4.3553 -61.3301 -300.022 371.362 361.605 PRESSAVG: 46337500 -40.985 51.5743 15.1103 51.5743 -5.49271 -31.733 15.1103 -31.733 23.8294 GPRESSAVG: 46337500 -39.7785 49.4191 18.2294 49.6922 -4.23373 -35.1885 13.9478 -30.8119 24.5195 TIMING: 46337500 CPU: 32813, 0.00843167/step Wall: 32813, 0.00843167/step, 8.57805 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46337500 1859.4488 10333.3641 6814.4033 83.1301 -67692.3248 -575.4365 0.0000 0.0000 21835.8936 -27341.5214 308.6217 -49177.4150 -27168.3862 310.0842 149.3979 179.3662 310829.1914 -7.5494 -6.4976 LDB: ============= START OF LOAD BALANCING ============== 32814.9 LDB: ============== END OF LOAD BALANCING =============== 32814.9 LDB: =============== DONE WITH MIGRATION ================ 32814.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32815.3 LDB: Largest compute 2970 load 0.042146 is 14.0% of average load 0.301195 LDB: Average compute 0.010303 is 3.4% of average load 0.301195 LDB: TIME 32815.3 LOAD: AVG 0.301195 MAX 0.320266 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32815.3 LOAD: AVG 0.301195 MAX 0.320266 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32815.3 LOAD: AVG 0.301195 MAX 0.317722 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32815.3 LDB: =============== DONE WITH MIGRATION ================ 32815.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46338000 -607.761 -122.255 225.001 -122.255 100.535 244.177 225.001 244.177 98.8841 GPRESSURE: 46338000 -664.377 -38.2727 43.9048 33.718 135.14 141.71 180.802 272.721 59.3089 PRESSAVG: 46338000 -55.4009 59.9865 63.8851 59.9865 27.1051 25.0631 63.8851 25.0631 -0.342272 GPRESSAVG: 46338000 -57.6188 57.6053 63.5484 59.1714 27.0436 26.8382 66.703 24.5798 -0.291512 TIMING: 46338000 CPU: 32817.2, 0.00843805/step Wall: 32817.2, 0.00843805/step, 8.58337 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46338000 1876.5274 10240.6756 6782.9852 82.2673 -67611.8594 -651.1462 0.0000 0.0000 22213.0039 -27067.5461 313.9517 -49280.5500 -26895.6826 310.8377 -136.1139 -156.6427 311341.1112 -9.5460 -10.2889 PRESSURE: 46338500 -297.443 65.452 -43.5828 65.452 -887.057 129.729 -43.5828 129.729 136.259 GPRESSURE: 46338500 -274.845 148.644 -117.794 -88.97 -862.297 102.799 -306.335 76.4293 145.035 PRESSAVG: 46338500 -6.25436 43.6184 -20.3345 43.6184 -13.343 7.19759 -20.3345 7.19759 -28.7587 GPRESSAVG: 46338500 -6.01385 42.8739 -21.4897 44.909 -14.341 5.29922 -21.4059 6.29163 -27.0424 TIMING: 46338500 CPU: 32821.4, 0.00838883/step Wall: 32821.4, 0.00838883/step, 8.53214 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46338500 1843.9048 10391.3635 6836.1026 84.3383 -67797.2292 -509.8702 0.0000 0.0000 22243.0434 -26908.3469 314.3762 -49151.3903 -26739.9008 311.8870 -349.4137 -330.7022 313285.5772 -16.1187 -15.7991 PRESSURE: 46339000 -546.231 333.323 50.4682 333.323 507.197 -33.4404 50.4682 -33.4404 67.9568 GPRESSURE: 46339000 -646.818 258.366 -58.4428 183.614 563.376 -89.184 49.4168 234.277 166.573 PRESSAVG: 46339000 -27.4097 41.3614 -46.186 41.3614 -30.407 -18.4886 -46.186 -18.4886 1.44107 GPRESSAVG: 46339000 -27.0737 41.415 -47.1662 41.2989 -29.1875 -17.4583 -48.0373 -17.2812 1.34676 TIMING: 46339000 CPU: 32825.6, 0.00845923/step Wall: 32825.6, 0.00845923/step, 8.60257 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46339000 1913.2613 10478.3482 6868.1088 85.5370 -67832.9957 -630.9752 0.0000 0.0000 21866.9209 -27251.7945 309.0602 -49118.7155 -27085.5514 311.8973 9.6407 27.7103 310937.1069 -18.7919 -18.3048 LDB: ============= START OF LOAD BALANCING ============== 32828.4 LDB: ============== END OF LOAD BALANCING =============== 32828.4 LDB: =============== DONE WITH MIGRATION ================ 32828.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32828.8 LDB: Largest compute 2942 load 0.044640 is 14.9% of average load 0.299420 LDB: Average compute 0.010241 is 3.4% of average load 0.299420 LDB: TIME 32828.8 LOAD: AVG 0.29942 MAX 0.322893 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32828.8 LOAD: AVG 0.29942 MAX 0.322893 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32828.8 LOAD: AVG 0.29942 MAX 0.315756 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32828.8 LDB: =============== DONE WITH MIGRATION ================ 32828.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46339500 -661.581 311.847 -155.525 311.847 -537.97 -599.015 -155.525 -599.015 182.722 GPRESSURE: 46339500 -547.036 14.8274 -125.707 212.89 -380.124 -608.852 -167.415 -346.225 -70.2002 PRESSAVG: 46339500 44.2578 -10.6373 -39.3843 -10.6373 4.41799 -15.3741 -39.3843 -15.3741 14.425 GPRESSAVG: 46339500 41.1614 -8.60637 -39.5167 -9.4628 4.9573 -14.9037 -39.441 -12.937 16.1778 TIMING: 46339500 CPU: 32829.8, 0.00846388/step Wall: 32829.8, 0.00846388/step, 8.60612 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46339500 1870.0314 10373.0325 6774.0813 73.4722 -67840.3804 -524.2260 0.0000 0.0000 21593.9080 -27680.0809 305.2016 -49273.9889 -27515.8648 309.0848 -338.9432 -332.4536 311822.9554 21.0336 20.7655 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 -71.3718 -127.051 -149.33 -127.051 -650.369 -32.7116 -149.33 -32.7116 64.7944 GPRESSURE: 46340000 -7.20358 -177.209 -23.2718 95.3814 -594.04 60.1027 -355.502 137.142 20.78 PRESSAVG: 46340000 -6.06675 -5.51468 -89.0294 -5.51468 11.9159 -35.0876 -89.0294 -35.0876 3.18126 GPRESSAVG: 46340000 -5.65003 -2.75186 -86.5805 -4.21921 12.0451 -34.5578 -90.4895 -35.5219 3.49459 TIMING: 46340000 CPU: 32834.1, 0.00848694/step Wall: 32834.1, 0.00848694/step, 8.62839 hours remaining, 3875.109375 MB of memory 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 1883.8486 10329.2157 6864.4437 90.0363 -67701.7541 -789.0104 0.0000 0.0000 22052.6719 -27270.5484 311.6856 -49323.2203 -27094.4498 308.8919 -218.9821 -193.4879 311523.1763 3.0101 3.2966 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46340000 PRESSURE: 46340500 -405.707 -463.919 99.5729 -463.919 -56.4458 477.731 99.5729 477.731 509.195 GPRESSURE: 46340500 -422.143 -286.108 140.758 -310.303 14.6749 289.79 272.839 442.531 455.494 PRESSAVG: 46340500 23.9474 11.5893 25.2991 11.5893 -23.2333 -24.6193 25.2991 -24.6193 -7.33358 GPRESSAVG: 46340500 23.139 12.0311 25.8631 10.4838 -22.7419 -23.9916 27.1949 -30.3528 -9.61879 TIMING: 46340500 CPU: 32838.3, 0.00840009/step Wall: 32838.3, 0.00840009/step, 8.53892 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46340500 1878.7678 10362.5036 6871.9927 87.6482 -67880.5835 -488.3014 0.0000 0.0000 21894.3319 -27273.6408 309.4477 -49167.9726 -27109.9482 310.0714 15.6808 16.0085 310873.5830 -2.2065 -3.0739 LDB: ============= START OF LOAD BALANCING ============== 32841.9 LDB: ============== END OF LOAD BALANCING =============== 32841.9 LDB: =============== DONE WITH MIGRATION ================ 32841.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32842.3 LDB: Largest compute 1114 load 0.043275 is 14.5% of average load 0.299041 LDB: Average compute 0.010262 is 3.4% of average load 0.299041 LDB: TIME 32842.3 LOAD: AVG 0.299041 MAX 0.326299 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32842.3 LOAD: AVG 0.299041 MAX 0.326299 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32842.3 LOAD: AVG 0.299041 MAX 0.315182 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32842.3 LDB: =============== DONE WITH MIGRATION ================ 32842.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46341000 -272.193 -104.63 -349.015 -104.63 -242.11 -331.93 -349.015 -331.93 158.796 GPRESSURE: 46341000 -169.851 -262.331 -399.59 -23.2311 -217.929 -451.693 -399.369 -252.521 123.913 PRESSAVG: 46341000 -1.18453 -33.345 -29.3053 -33.345 -19.7677 24.5919 -29.3053 24.5919 24.4008 GPRESSAVG: 46341000 -1.76422 -33.3541 -29.5694 -33.7704 -21.2803 22.886 -33.0657 26.7981 23.2691 TIMING: 46341000 CPU: 32842.5, 0.00848697/step Wall: 32842.5, 0.00848697/step, 8.62606 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46341000 1853.9986 10328.6311 6846.4304 74.4947 -68090.5888 -467.3810 0.0000 0.0000 21829.1431 -27625.2719 308.5263 -49454.4150 -27457.8647 309.1226 -118.5022 -87.9555 308910.0932 1.1495 0.0749 PRESSURE: 46341500 -325.136 14.8133 -129.52 14.8133 -46.6291 291.849 -129.52 291.849 242.512 GPRESSURE: 46341500 -267.032 -95.912 -208.097 -32.9281 -48.9088 241.301 -100.609 292.717 232.859 PRESSAVG: 46341500 12.9769 -1.20105 -25.4222 -1.20105 17.7917 -34.5829 -25.4222 -34.5829 -12.1773 GPRESSAVG: 46341500 14.1037 2.09198 -24.8014 -2.37608 18.2063 -32.1495 -24.8185 -35.7245 -11.8004 TIMING: 46341500 CPU: 32846.7, 0.00838206/step Wall: 32846.7, 0.00838206/step, 8.51826 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46341500 1853.1829 10275.1054 6787.2487 81.6705 -67944.2335 -539.5936 0.0000 0.0000 22170.6711 -27315.9485 313.3533 -49486.6196 -27140.5379 309.1606 -43.0843 -27.6939 311242.7847 6.1971 6.8365 PRESSURE: 46342000 -36.4465 -1.57017 -37.6731 -1.57017 383.707 7.02151 -37.6731 7.02151 -460.902 GPRESSURE: 46342000 -78.3824 -8.45019 -50.059 116.374 290.596 20.1483 -77.0387 -136.066 -300.385 PRESSAVG: 46342000 107.678 0.908478 50.9405 0.908478 -69.0193 -14.5352 50.9405 -14.5352 38.0919 GPRESSAVG: 46342000 107.618 0.211444 49.9508 1.92823 -71.2627 -13.4631 50.0994 -16.7574 37.6346 TIMING: 46342000 CPU: 32850.9, 0.0084548/step Wall: 32850.9, 0.0084548/step, 8.59102 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46342000 1835.5588 10488.6539 6762.8184 88.1107 -67891.7060 -569.5507 0.0000 0.0000 22212.5465 -27073.5685 313.9452 -49286.1150 -26903.7784 311.0072 -37.8807 -29.3905 310595.1932 25.5836 24.6634 LDB: ============= START OF LOAD BALANCING ============== 32855.4 LDB: ============== END OF LOAD BALANCING =============== 32855.4 LDB: =============== DONE WITH MIGRATION ================ 32855.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32855.8 LDB: Largest compute 586 load 0.042647 is 14.2% of average load 0.300428 LDB: Average compute 0.010251 is 3.4% of average load 0.300428 LDB: TIME 32855.8 LOAD: AVG 0.300428 MAX 0.318914 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32855.8 LOAD: AVG 0.300428 MAX 0.318914 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32855.8 LOAD: AVG 0.300428 MAX 0.316931 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32855.8 LDB: =============== DONE WITH MIGRATION ================ 32855.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46342500 948.304 -69.5812 484.699 -69.5812 572.28 346.154 484.699 346.154 621.737 GPRESSURE: 46342500 927.899 -73.3907 344.563 -292.995 506.629 397.211 335.505 250.106 630.208 PRESSAVG: 46342500 34.519 40.891 22.9198 40.891 -22.9176 24.0522 22.9198 24.0522 -7.52518 GPRESSAVG: 46342500 33.0527 40.9842 21.7405 39.1545 -22.9618 23.3599 26.3431 25.0178 -7.86393 TIMING: 46342500 CPU: 32855.2, 0.00848882/step Wall: 32855.2, 0.00848882/step, 8.62441 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46342500 1872.4140 10471.0277 6850.8926 80.4638 -67599.4325 -513.6907 0.0000 0.0000 22088.4748 -26749.8504 312.1916 -48838.3252 -26580.1094 311.7620 714.1070 688.2454 310509.7218 1.3588 0.7423 PRESSURE: 46343000 -240.717 -268.779 -34.474 -268.779 170.544 -127.306 -34.474 -127.306 781.172 GPRESSURE: 46343000 -182.714 -291 -180.724 -229.466 258.775 -37.8447 -105.906 -164.563 732.459 PRESSAVG: 46343000 -49.7256 28.141 -22.1806 28.141 15.3867 -27.8294 -22.1806 -27.8294 42.9616 GPRESSAVG: 46343000 -50.7318 29.1658 -23.1667 28.8813 16.2525 -29.2204 -23.4665 -28.7497 41.946 TIMING: 46343000 CPU: 32859.4, 0.00843649/step Wall: 32859.4, 0.00843649/step, 8.57007 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46343000 1854.1926 10395.5663 6841.8167 79.6532 -67643.7564 -574.1018 0.0000 0.0000 22077.4242 -26969.2051 312.0354 -49046.6293 -26803.9169 312.3049 236.9998 269.5067 312356.7767 2.8742 2.4889 PRESSURE: 46343500 -207.717 108.913 67.9606 108.913 104.73 76.8481 67.9606 76.8481 150.603 GPRESSURE: 46343500 -146.659 -37.8451 -9.05727 135.749 83.7184 155.027 -88.7605 -114.911 188.896 PRESSAVG: 46343500 -42.8586 34.3137 54.971 34.3137 18.3711 -20.1503 54.971 -20.1503 -5.60721 GPRESSAVG: 46343500 -43.3756 32.9039 55.5754 32.2289 17.4664 -19.5122 55.0316 -20.6719 -6.49058 TIMING: 46343500 CPU: 32863.6, 0.0083749/step Wall: 32863.6, 0.0083749/step, 8.50634 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46343500 1864.3976 10383.1485 6835.0846 74.6213 -67545.6058 -699.9025 0.0000 0.0000 22146.6424 -26941.6140 313.0137 -49088.2564 -26767.5168 311.5896 15.8722 41.9851 311243.6359 -10.0316 -10.8000 LDB: ============= START OF LOAD BALANCING ============== 32868.9 LDB: ============== END OF LOAD BALANCING =============== 32868.9 LDB: =============== DONE WITH MIGRATION ================ 32868.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32869.2 LDB: Largest compute 89 load 0.042744 is 14.3% of average load 0.299396 LDB: Average compute 0.010240 is 3.4% of average load 0.299396 LDB: TIME 32869.2 LOAD: AVG 0.299396 MAX 0.320807 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32869.3 LOAD: AVG 0.299396 MAX 0.320807 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32869.3 LOAD: AVG 0.299396 MAX 0.315823 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32869.3 LDB: =============== DONE WITH MIGRATION ================ 32869.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46344000 502.893 65.0294 -89.8967 65.0294 46.4182 -167.591 -89.8967 -167.591 -116.386 GPRESSURE: 46344000 426.18 -157.19 23.1185 94.5171 16.3088 -81.7799 -75.4692 -263.562 -9.96985 PRESSAVG: 46344000 8.93988 69.6336 13.9843 69.6336 -4.41369 -43.8543 13.9843 -43.8543 17.5168 GPRESSAVG: 46344000 9.61021 70.5954 14.3738 73.2567 -5.47529 -44.5287 12.8519 -43.171 17.56 TIMING: 46344000 CPU: 32867.8, 0.00840472/step Wall: 32867.8, 0.00840472/step, 8.53546 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46344000 1859.4151 10418.0987 6857.1630 96.1004 -67657.7891 -653.4664 0.0000 0.0000 22279.3509 -26801.1274 314.8894 -49080.4783 -26617.7626 312.7872 144.3084 144.1730 310744.9363 7.3476 7.2316 PRESSURE: 46344500 -52.4976 -118.775 -133.616 -118.775 -630.149 -6.39239 -133.616 -6.39239 129.234 GPRESSURE: 46344500 -43.4652 -80.5756 -95.6489 -160.342 -530.387 116.857 -7.91348 13.8758 39.5689 PRESSAVG: 46344500 -33.3435 -20.2025 73.2051 -20.2025 22.745 49.8969 73.2051 49.8969 5.76801 GPRESSAVG: 46344500 -34.6735 -18.9131 73.5824 -20.7959 23.0998 48.4064 75.1779 50.232 5.36385 TIMING: 46344500 CPU: 32872, 0.00838389/step Wall: 32872, 0.00838389/step, 8.51315 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46344500 1876.8403 10345.8600 6796.7148 77.9470 -67574.2443 -745.6211 0.0000 0.0000 22067.8506 -27154.6528 311.9001 -49222.5033 -26988.1905 311.9560 -184.4709 -178.0945 311611.6954 -1.6102 -2.0700 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 60.3379 329.547 121.994 329.547 186.248 -32.209 121.994 -32.209 -138.479 GPRESSURE: 46345000 148.409 214.823 150.629 270.854 115.641 -58.2867 128.289 46.7327 -114.128 PRESSAVG: 46345000 15.3707 27.2786 -1.11617 27.2786 -15.2777 -8.92088 -1.11617 -8.92088 -17.0182 GPRESSAVG: 46345000 15.2465 29.134 -3.61417 25.5145 -15.7825 -7.89337 -1.12677 -7.17885 -17.0677 TIMING: 46345000 CPU: 32876.2, 0.00841682/step Wall: 32876.2, 0.00841682/step, 8.54541 hours remaining, 3875.109375 MB of memory 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 1844.5136 10254.1806 6819.5423 81.4843 -67504.7792 -594.5947 0.0000 0.0000 21820.0841 -27279.5691 308.3983 -49099.6531 -27110.9630 310.0366 36.0357 49.9740 312922.0262 -5.6417 -5.8679 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46345000 PRESSURE: 46345500 -31.7549 151.433 -385.24 151.433 330.583 19.6201 -385.24 19.6201 23.5987 GPRESSURE: 46345500 5.65192 84.5154 -247.616 149.712 236.23 -150.566 -266.067 -52.6919 127.28 PRESSAVG: 46345500 -18.7436 18.4943 -16.0162 18.4943 -10.6299 -43.4719 -16.0162 -43.4719 -2.223 GPRESSAVG: 46345500 -18.6785 19.1136 -15.9988 19.3265 -10.4868 -42.6528 -16.786 -44.8937 -3.04811 TIMING: 46345500 CPU: 32880.4, 0.00839333/step Wall: 32880.4, 0.00839333/step, 8.52039 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46345500 1867.9044 10204.3183 6785.2271 81.3601 -67692.6492 -658.4889 0.0000 0.0000 21949.5593 -27462.7688 310.2282 -49412.3281 -27295.1308 309.3251 107.4756 123.0541 311489.3535 -10.5322 -10.7378 LDB: ============= START OF LOAD BALANCING ============== 32882.4 LDB: ============== END OF LOAD BALANCING =============== 32882.4 LDB: =============== DONE WITH MIGRATION ================ 32882.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32882.7 LDB: Largest compute 1458 load 0.042372 is 14.2% of average load 0.298335 LDB: Average compute 0.010229 is 3.4% of average load 0.298335 LDB: TIME 32882.7 LOAD: AVG 0.298335 MAX 0.324135 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32882.7 LOAD: AVG 0.298335 MAX 0.324135 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32882.7 LOAD: AVG 0.298335 MAX 0.314472 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32882.7 LDB: =============== DONE WITH MIGRATION ================ 32882.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46346000 152.966 -40.6874 61.8951 -40.6874 203.339 -44.463 61.8951 -44.463 580.55 GPRESSURE: 46346000 256.299 57.8263 101.862 -117.24 330.231 -22.1977 -41.171 -231.096 429.231 PRESSAVG: 46346000 -35.3403 13.9556 37.9898 13.9556 84.4823 -37.0087 37.9898 -37.0087 23.3962 GPRESSAVG: 46346000 -36.6054 15.9619 37.6117 13.9444 83.0689 -35.9285 36.6761 -36.6118 22.6926 TIMING: 46346000 CPU: 32884.6, 0.00841848/step Wall: 32884.6, 0.00841848/step, 8.54476 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46346000 1867.9045 10326.2521 6789.8894 77.2603 -67859.7754 -583.6975 0.0000 0.0000 22115.7646 -27266.4019 312.5773 -49382.1665 -27087.2425 309.6971 312.2850 338.5872 310079.3145 24.1794 23.0520 PRESSURE: 46346500 -909.167 -423.996 -154.128 -423.996 -659.232 -373.368 -154.128 -373.368 532.64 GPRESSURE: 46346500 -978.695 -394.385 -124.521 -369.957 -473.367 -314.647 -174.956 -234.195 441.69 PRESSAVG: 46346500 -0.230197 31.1805 12.6928 31.1805 16.8989 12.5758 12.6928 12.5758 -4.22387 GPRESSAVG: 46346500 -1.10936 31.2305 11.8452 32.7982 17.7687 10.3667 14.6431 11.8878 -3.94727 TIMING: 46346500 CPU: 32888.8, 0.00836549/step Wall: 32888.8, 0.00836549/step, 8.48981 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46346500 1890.4470 10391.2491 6809.4541 82.2513 -67694.2632 -675.6336 0.0000 0.0000 22144.4406 -27052.0546 312.9826 -49196.4952 -26878.2298 311.2392 -345.2529 -336.7907 310487.7663 4.1483 4.2373 PRESSURE: 46347000 130.892 36.9251 -52.1791 36.9251 -266.667 -96.6214 -52.1791 -96.6214 158.673 GPRESSURE: 46347000 -106.455 352.688 -80.152 -25.7175 -49.8762 -138.358 50.4627 -282.758 217.979 PRESSAVG: 46347000 25.2758 32.1228 5.60464 32.1228 20.0557 24.4529 5.60464 24.4529 22.5917 GPRESSAVG: 46347000 27.0214 32.4424 7.70208 31.1368 19.677 24.6321 6.58141 24.3985 22.1919 TIMING: 46347000 CPU: 32893, 0.00845796/step Wall: 32893, 0.00845796/step, 8.58248 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46347000 1890.3714 10419.7485 6796.6968 83.8498 -67697.7061 -571.2213 0.0000 0.0000 21957.9921 -27120.2687 310.3474 -49078.2608 -26948.9078 312.1611 7.6328 20.5495 310441.5748 22.6411 22.9634 LDB: ============= START OF LOAD BALANCING ============== 32895.8 LDB: ============== END OF LOAD BALANCING =============== 32895.8 LDB: =============== DONE WITH MIGRATION ================ 32895.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32896.2 LDB: Largest compute 103 load 0.041079 is 13.7% of average load 0.299292 LDB: Average compute 0.010214 is 3.4% of average load 0.299292 LDB: TIME 32896.2 LOAD: AVG 0.299292 MAX 0.323149 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32896.2 LOAD: AVG 0.299292 MAX 0.323149 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32896.2 LOAD: AVG 0.299292 MAX 0.315295 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32896.2 LDB: =============== DONE WITH MIGRATION ================ 32896.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46347500 294.127 -140.475 -355.771 -140.475 -54.2965 -20.8339 -355.771 -20.8339 557.83 GPRESSURE: 46347500 372.139 -150.41 -265.739 -198.034 6.52995 2.79697 -237.194 9.16584 512.612 PRESSAVG: 46347500 -53.2437 15.9424 -77.9266 15.9424 11.7793 -33.2077 -77.9266 -33.2077 -18.6994 GPRESSAVG: 46347500 -52.4917 14.3047 -78.6181 15.9318 11.6935 -32.8232 -78.0633 -31.6384 -17.0446 TIMING: 46347500 CPU: 32897.2, 0.00842749/step Wall: 32897.2, 0.00842749/step, 8.55039 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46347500 1847.7558 10384.9623 6790.5002 79.4604 -67708.7901 -532.8765 0.0000 0.0000 21735.8530 -27403.1349 307.2078 -49138.9878 -27237.6496 310.3983 265.8870 297.0937 311726.9300 -20.0546 -19.2809 PRESSURE: 46348000 169.81 149.461 -137.167 149.461 74.8574 -38.4235 -137.167 -38.4235 719.482 GPRESSURE: 46348000 277.738 92.1025 -220.726 127.521 157.169 -112.818 -124.129 -100.792 621.788 PRESSAVG: 46348000 -5.30424 36.1469 39.6898 36.1469 -16.5719 -20.3865 39.6898 -20.3865 -19.9255 GPRESSAVG: 46348000 -5.02579 37.1979 40.1319 34.3768 -16.3955 -19.9089 41.277 -19.931 -20.6847 TIMING: 46348000 CPU: 32901.4, 0.00837543/step Wall: 32901.4, 0.00837543/step, 8.49641 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46348000 1862.8168 10398.3570 6807.6526 83.4233 -67814.3751 -575.9255 0.0000 0.0000 22024.7932 -27213.2576 311.2916 -49238.0508 -27039.7294 309.3660 321.3833 352.2318 310223.1114 -13.9339 -14.0353 PRESSURE: 46348500 410.34 -25.9127 235.532 -25.9127 -110.284 -66.9542 235.532 -66.9542 168.072 GPRESSURE: 46348500 644.333 -181.666 428.118 -198.531 -147.808 57.5213 407.081 78.1712 5.12423 PRESSAVG: 46348500 36.1404 0.677253 36.8944 0.677253 -10.8329 -25.1465 36.8944 -25.1465 25.9255 GPRESSAVG: 46348500 34.3301 0.171916 37.4463 -0.137125 -10.2897 -23.7642 35.5945 -23.0451 28.6649 TIMING: 46348500 CPU: 32905.6, 0.00841361/step Wall: 32905.6, 0.00841361/step, 8.53397 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46348500 1885.6605 10321.4405 6853.9494 79.1091 -67549.1905 -747.2333 0.0000 0.0000 21891.9606 -27264.3037 309.4141 -49156.2643 -27093.0115 310.5925 156.0427 167.2166 311955.0069 17.0777 17.5684 LDB: ============= START OF LOAD BALANCING ============== 32909.3 LDB: ============== END OF LOAD BALANCING =============== 32909.3 LDB: =============== DONE WITH MIGRATION ================ 32909.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32909.6 LDB: Largest compute 586 load 0.041714 is 13.9% of average load 0.300003 LDB: Average compute 0.010208 is 3.4% of average load 0.300003 LDB: TIME 32909.6 LOAD: AVG 0.300003 MAX 0.328327 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32909.6 LOAD: AVG 0.300003 MAX 0.328327 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32909.6 LOAD: AVG 0.300003 MAX 0.315966 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32909.6 LDB: =============== DONE WITH MIGRATION ================ 32909.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46349000 -329.173 16.0073 -98.541 16.0073 -100.557 367.766 -98.541 367.766 84.5793 GPRESSURE: 46349000 -244.261 -32.8318 -281.082 169.215 -24.5313 326.67 -111.4 340.377 13.6084 PRESSAVG: 46349000 24.661 -39.6334 -55.6781 -39.6334 -31.7528 11.9784 -55.6781 11.9784 3.04312 GPRESSAVG: 46349000 21.6706 -41.4889 -56.072 -40.3028 -30.5501 11.9274 -56.1201 9.37997 2.14334 TIMING: 46349000 CPU: 32909.8, 0.00844791/step Wall: 32909.8, 0.00844791/step, 8.56759 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46349000 1951.8067 10377.6140 6816.0806 72.8693 -67863.0823 -359.1303 0.0000 0.0000 21871.0155 -27132.8265 309.1181 -49003.8419 -26960.8558 310.0547 -115.0502 -85.0615 312722.4331 -1.3495 -2.2454 PRESSURE: 46349500 -96.5011 -202.373 0.286526 -202.373 17.6013 170.914 0.286526 170.914 -366.608 GPRESSURE: 46349500 -12.1322 -90.2841 -120.669 -212.959 -10.5583 125.022 -79.1253 84.6402 -362.293 PRESSAVG: 46349500 61.3588 -52.3605 -24.9646 -52.3605 -63.3655 8.00726 -24.9646 8.00726 -6.91268 GPRESSAVG: 46349500 62.3304 -51.9465 -26.2641 -53.4831 -63.546 8.18555 -21.4305 10.2865 -6.78702 TIMING: 46349500 CPU: 32914.1, 0.00842151/step Wall: 32914.1, 0.00842152/step, 8.53965 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46349500 1876.2247 10441.4255 6864.6233 81.5823 -67414.5381 -712.7619 0.0000 0.0000 21824.8845 -27038.5597 308.4661 -48863.4442 -26875.8961 310.4627 -148.5026 -128.3279 312552.1401 -2.9731 -2.6675 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 418.75 214.855 -135.181 214.855 -134.745 177.887 -135.181 177.887 144.882 GPRESSURE: 46350000 373.028 170.363 -137.836 -81.3171 120.781 184.999 -22.7347 78.8499 71.4044 PRESSAVG: 46350000 47.3457 -41.3196 31.2178 -41.3196 -65.3124 17.9148 31.2178 17.9148 -21.4156 GPRESSAVG: 46350000 48.619 -43.9976 31.2212 -40.5523 -64.6259 18.3413 31.9126 19.7264 -21.8942 TIMING: 46350000 CPU: 32918.3, 0.00841506/step Wall: 32918.3, 0.00841506/step, 8.53194 hours remaining, 3875.109375 MB of memory 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 1884.2077 10462.0363 6794.2996 76.1912 -67666.5048 -595.8402 0.0000 0.0000 21900.5645 -27145.0457 309.5357 -49045.6102 -26979.5875 310.4201 142.9625 188.4045 311705.3596 -13.1274 -12.6337 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46350000 LDB: ============= START OF LOAD BALANCING ============== 32922.8 LDB: ============== END OF LOAD BALANCING =============== 32922.8 LDB: =============== DONE WITH MIGRATION ================ 32922.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32923.2 LDB: Largest compute 103 load 0.042478 is 14.2% of average load 0.298822 LDB: Average compute 0.010199 is 3.4% of average load 0.298822 LDB: TIME 32923.2 LOAD: AVG 0.298822 MAX 0.327225 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32923.2 LOAD: AVG 0.298822 MAX 0.327225 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32923.2 LOAD: AVG 0.298822 MAX 0.314387 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32923.2 LDB: =============== DONE WITH MIGRATION ================ 32923.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46350500 -409.463 -47.6305 -96.6177 -47.6305 -16.8001 -94.5365 -96.6177 -94.5365 -411.584 GPRESSURE: 46350500 -160.247 75.927 -271.914 13.2819 1.15632 -194.37 32.7933 -123.237 -671.232 PRESSAVG: 46350500 23.3432 5.40676 41.8965 5.40676 -54.6213 -1.65629 41.8965 -1.65629 -18.6952 GPRESSAVG: 46350500 23.6782 6.76497 41.1385 5.41305 -54.8879 -0.75127 41.8564 -0.689407 -19.9039 TIMING: 46350500 CPU: 32922.5, 0.00855435/step Wall: 32922.5, 0.00855435/step, 8.67197 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46350500 1849.8530 10294.0902 6925.3429 78.0133 -67610.5913 -678.5945 0.0000 0.0000 21881.6573 -27260.2291 309.2685 -49141.8864 -27085.5205 309.6942 -279.2823 -276.7742 311684.8918 -16.6578 -17.0379 PRESSURE: 46351000 -25.1464 -59.6752 206.233 -59.6752 186.568 -17.1244 206.233 -17.1244 301.062 GPRESSURE: 46351000 64.3488 -8.71051 142.038 -219.502 45.3156 -51.0241 273.228 -41.9642 377.448 PRESSAVG: 46351000 62.7586 0.591359 33.7594 0.591359 -23.1329 -31.0025 33.7594 -31.0025 -0.440202 GPRESSAVG: 46351000 61.4993 -0.0505938 36.7985 0.854978 -22.3302 -32.9194 31.8807 -30.0574 0.0701746 TIMING: 46351000 CPU: 32926.7, 0.00838638/step Wall: 32926.7, 0.00838638/step, 8.50053 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46351000 1906.8032 10277.0634 6851.8218 84.4063 -68112.1570 -510.8267 0.0000 0.0000 21992.4174 -27510.4715 310.8340 -49502.8888 -27346.6257 309.4354 154.1612 162.3709 309889.4512 13.0618 13.0797 PRESSURE: 46351500 128.723 41.6331 -35.1769 41.6331 519.978 10.8731 -35.1769 10.8731 616.223 GPRESSURE: 46351500 139.485 45.4079 12.4674 46.6978 507.67 -30.9435 -261.645 -180.631 621.658 PRESSAVG: 46351500 66.7709 -39.4024 -54.1681 -39.4024 -59.2061 -5.91684 -54.1681 -5.91684 10.8662 GPRESSAVG: 46351500 65.9478 -41.0393 -54.2203 -37.681 -58.5041 -7.04431 -55.0114 -4.55749 10.7325 TIMING: 46351500 CPU: 32930.9, 0.00837049/step Wall: 32930.9, 0.00837049/step, 8.48326 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46351500 1884.6114 10259.4749 6860.7072 82.2853 -67914.1483 -595.7193 0.0000 0.0000 21913.1440 -27509.6448 309.7135 -49422.7888 -27344.7304 308.0501 421.6415 422.9377 310339.6550 6.1437 6.0587 LDB: ============= START OF LOAD BALANCING ============== 32936.3 LDB: ============== END OF LOAD BALANCING =============== 32936.3 LDB: =============== DONE WITH MIGRATION ================ 32936.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32936.6 LDB: Largest compute 586 load 0.042816 is 14.3% of average load 0.299890 LDB: Average compute 0.010224 is 3.4% of average load 0.299890 LDB: TIME 32936.6 LOAD: AVG 0.29989 MAX 0.326813 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32936.6 LOAD: AVG 0.29989 MAX 0.326813 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32936.6 LOAD: AVG 0.29989 MAX 0.316116 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32936.6 LDB: =============== DONE WITH MIGRATION ================ 32936.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46352000 -113.993 45.3664 -105.644 45.3664 186.488 -85.5528 -105.644 -85.5528 -202.894 GPRESSURE: 46352000 -144.264 26.9914 -23.292 -129.296 140.307 -120.001 -277.145 71.4455 -62.4455 PRESSAVG: 46352000 22.2415 -27.1803 -17.9271 -27.1803 -15.021 30.4017 -17.9271 30.4017 11.2031 GPRESSAVG: 46352000 23.2291 -27.6732 -16.541 -29.2809 -13.7112 31.4155 -20.4906 30.1977 11.7029 TIMING: 46352000 CPU: 32935.2, 0.00848702/step Wall: 32935.2, 0.00848702/step, 8.60018 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46352000 1873.9918 10289.6228 6877.0831 91.1862 -67824.2910 -737.2179 0.0000 0.0000 22140.2370 -27289.3881 312.9232 -49429.6251 -27110.0895 308.8270 -43.4664 -22.1339 310978.8164 6.1412 7.0736 PRESSURE: 46352500 244 -192.313 -7.43806 -192.313 -50.3446 536.319 -7.43806 536.319 -22.4427 GPRESSURE: 46352500 213.333 -123.968 -27.5847 -72.1965 -93.4748 358.798 106.788 516.887 76.149 PRESSAVG: 46352500 39.9435 0.892844 -34.0899 0.892844 -63.1672 -5.2 -34.0899 -5.2 28.9539 GPRESSAVG: 46352500 38.751 -1.48017 -35.0144 1.84212 -63.971 -3.16262 -32.9004 -4.73907 30.3975 TIMING: 46352500 CPU: 32939.4, 0.00839148/step Wall: 32939.4, 0.00839148/step, 8.5022 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46352500 1880.8931 10300.5788 6891.5815 77.4541 -67790.8343 -519.0069 0.0000 0.0000 22049.1016 -27110.2321 311.6351 -49159.3337 -26938.0617 310.6764 57.0708 65.3358 311272.9153 1.9101 1.7258 PRESSURE: 46353000 -854.037 -273.752 173.107 -273.752 -313.256 -203.236 173.107 -203.236 -786.506 GPRESSURE: 46353000 -822.301 -204.981 410.931 -268.138 -407.666 -273.6 -94.5383 -262.729 -674.591 PRESSAVG: 46353000 31.543 -72.5908 -32.0629 -72.5908 -30.2704 53.9377 -32.0629 53.9377 29.6383 GPRESSAVG: 46353000 32.0025 -72.2622 -34.2033 -70.7792 -30.1656 52.3827 -31.1871 53.4437 30.034 TIMING: 46353000 CPU: 32943.5, 0.00838239/step Wall: 32943.5, 0.0083824/step, 8.49183 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46353000 1877.6806 10402.5882 6780.7571 86.0470 -67606.7538 -737.5965 0.0000 0.0000 21888.0814 -27309.1959 309.3593 -49197.2773 -27128.0551 312.2155 -651.2664 -634.8527 312018.7577 10.3036 10.6236 PRESSURE: 46353500 436.595 -35.8453 149.925 -35.8453 -253.995 253.169 149.925 253.169 -567.415 GPRESSURE: 46353500 414.525 35.9142 9.82331 62.7797 -212.136 119.232 -91.8169 136.015 -548.174 PRESSAVG: 46353500 78.5331 4.24951 0.989543 4.24951 -70.2516 -38.7708 0.989543 -38.7708 -11.5354 GPRESSAVG: 46353500 76.6419 6.93125 1.88413 4.64815 -70.6594 -39.41 1.03095 -37.9789 -10.3742 TIMING: 46353500 CPU: 32947.8, 0.0084385/step Wall: 32947.8, 0.0084385/step, 8.5475 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46353500 1868.1018 10349.0255 6829.2748 85.1180 -67839.1793 -512.8425 0.0000 0.0000 21795.0528 -27425.4490 308.0445 -49220.5018 -27253.0964 310.1235 -128.2717 -115.2616 310836.5915 -1.0846 -1.4639 LDB: ============= START OF LOAD BALANCING ============== 32949.7 LDB: ============== END OF LOAD BALANCING =============== 32949.7 LDB: =============== DONE WITH MIGRATION ================ 32949.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32950.1 LDB: Largest compute 3192 load 0.041716 is 13.9% of average load 0.299619 LDB: Average compute 0.010249 is 3.4% of average load 0.299619 LDB: TIME 32950.1 LOAD: AVG 0.299619 MAX 0.325826 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32950.1 LOAD: AVG 0.299619 MAX 0.325826 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32950.1 LOAD: AVG 0.299619 MAX 0.315911 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32950.1 LDB: =============== DONE WITH MIGRATION ================ 32950.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46354000 -406.728 -81.0152 -43.2838 -81.0152 -26.6551 -138.642 -43.2838 -138.642 134.964 GPRESSURE: 46354000 -240.06 -38.5687 -139.637 199.092 -64.877 -163.3 -18.4221 -52.1879 -16.0625 PRESSAVG: 46354000 65.4658 58.701 -21.8175 58.701 -71.2396 -5.06633 -21.8175 -5.06633 12.3004 GPRESSAVG: 46354000 64.984 55.8925 -22.7259 58.1802 -70.2573 -5.85444 -20.7564 -5.51377 12.1863 TIMING: 46354000 CPU: 32952, 0.00843002/step Wall: 32952, 0.00843002/step, 8.53773 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46354000 1857.3145 10367.9836 6754.3729 93.7545 -67728.4648 -541.6978 0.0000 0.0000 21910.0021 -27286.7350 309.6691 -49196.7371 -27110.2469 309.0310 -99.4730 -106.9999 313902.3524 2.1755 2.3043 PRESSURE: 46354500 -499.657 99.5063 22.5627 99.5063 -429.507 -259.483 22.5627 -259.483 -388.698 GPRESSURE: 46354500 -482.812 30.2391 43.6565 28.0097 -375.689 -203.944 -27.9437 -269.213 -415.984 PRESSAVG: 46354500 -5.50258 -21.0059 4.90117 -21.0059 -30.7492 22.7525 4.90117 22.7525 8.66199 GPRESSAVG: 46354500 -7.33773 -23.5455 6.06101 -22.0044 -32.018 21.0496 5.50661 21.433 8.69785 TIMING: 46354500 CPU: 32956.2, 0.00835027/step Wall: 32956.2, 0.00835027/step, 8.45581 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46354500 1866.0616 10252.9864 6864.0010 84.2835 -67750.6330 -601.2083 0.0000 0.0000 21895.9463 -27388.5626 309.4705 -49284.5089 -27215.9285 310.3585 -439.2873 -424.8284 312953.2725 -9.1966 -10.2193 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 300.331 -164.537 -492.79 -164.537 -337.567 119.795 -492.79 119.795 612.52 GPRESSURE: 46355000 204.855 -175.697 -514.618 -283.013 -248.752 137.289 -377.489 -49.8973 694.914 PRESSAVG: 46355000 39.8541 -54.5408 89.1727 -54.5408 -7.80912 44.1808 89.1727 44.1808 27.2159 GPRESSAVG: 46355000 40.2052 -56.51 90.6028 -56.3154 -7.96743 43.6482 89.4579 42.4715 27.9319 TIMING: 46355000 CPU: 32960.5, 0.00859983/step Wall: 32960.5, 0.00859984/step, 8.70733 hours remaining, 3875.109375 MB of memory 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 1835.1912 10193.8462 6827.9261 80.3164 -67689.1715 -583.7086 0.0000 0.0000 21860.9030 -27474.6971 308.9752 -49335.6001 -27310.5341 308.9491 191.7612 217.0055 310827.4081 19.7536 20.0566 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46355000 LDB: ============= START OF LOAD BALANCING ============== 32963.3 LDB: ============== END OF LOAD BALANCING =============== 32963.3 LDB: =============== DONE WITH MIGRATION ================ 32963.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32963.6 LDB: Largest compute 89 load 0.042131 is 14.1% of average load 0.299185 LDB: Average compute 0.010239 is 3.4% of average load 0.299185 LDB: TIME 32963.6 LOAD: AVG 0.299185 MAX 0.326707 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32963.6 LOAD: AVG 0.299185 MAX 0.326707 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32963.6 LOAD: AVG 0.299185 MAX 0.315375 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32963.6 LDB: =============== DONE WITH MIGRATION ================ 32963.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46355500 -410.328 71.2893 -32.9433 71.2893 -26.8611 238.487 -32.9433 238.487 953.15 GPRESSURE: 46355500 -229.241 -51.9057 27.8601 -73.5541 49.704 358.771 -114.106 52.3993 808.629 PRESSAVG: 46355500 -1.44897 1.70945 12.2347 1.70945 27.3797 62.0753 12.2347 62.0753 15.4435 GPRESSAVG: 46355500 -0.825208 0.921563 13.3801 -0.65991 26.4577 61.1191 11.6824 61.6605 13.8503 TIMING: 46355500 CPU: 32964.7, 0.00840371/step Wall: 32964.7, 0.00840371/step, 8.50759 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46355500 1809.0526 10269.3754 6813.1825 93.5953 -67842.6041 -549.3965 0.0000 0.0000 21987.3961 -27419.3988 310.7630 -49406.7949 -27245.4085 310.2153 171.9870 209.6974 310831.1647 13.7914 13.1609 PRESSURE: 46356000 -1007.08 -113.193 187.533 -113.193 -194.918 -91.9366 187.533 -91.9366 -813.905 GPRESSURE: 46356000 -956.066 -37.5225 137.894 95.9905 -461.228 -71.8422 -38.9809 -106.514 -486.006 PRESSAVG: 46356000 -8.96478 -30.2017 -6.94917 -30.2017 31.9391 -16.9905 -6.94917 -16.9905 22.0723 GPRESSAVG: 46356000 -11.2584 -32.2885 -8.24962 -29.0743 32.8757 -15.8923 -7.01004 -17.8621 23.0821 TIMING: 46356000 CPU: 32968.9, 0.00840782/step Wall: 32968.9, 0.00840782/step, 8.51059 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46356000 1898.6098 10373.3796 6730.1243 79.0254 -67566.9527 -807.2613 0.0000 0.0000 21914.7922 -27378.2827 309.7368 -49293.0749 -27206.2338 310.7737 -671.9674 -634.4334 311450.6477 15.0155 14.8998 PRESSURE: 46356500 -96.5304 -325.738 381.813 -325.738 -313.879 -22.9742 381.813 -22.9742 -32.4412 GPRESSURE: 46356500 -210.811 -189.347 299.644 -355.103 -152.986 215.048 262.074 -270.164 23.0537 PRESSAVG: 46356500 -2.19015 41.7512 -61.3926 41.7512 -41.5842 27.2067 -61.3926 27.2067 18.6745 GPRESSAVG: 46356500 -2.53237 40.69 -58.7065 40.9784 -42.8693 26.731 -59.4644 26.809 19.1891 TIMING: 46356500 CPU: 32973.1, 0.00841963/step Wall: 32973.1, 0.00841963/step, 8.52136 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46356500 1847.7836 10266.9530 6827.1304 80.0677 -67935.5080 -594.5413 0.0000 0.0000 21895.3510 -27612.7636 309.4621 -49508.1146 -27441.7516 308.4141 -147.6169 -113.5810 310768.7485 -8.3666 -8.7375 LDB: ============= START OF LOAD BALANCING ============== 32976.7 LDB: ============== END OF LOAD BALANCING =============== 32976.7 LDB: =============== DONE WITH MIGRATION ================ 32976.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32977.1 LDB: Largest compute 89 load 0.042461 is 14.1% of average load 0.300128 LDB: Average compute 0.010252 is 3.4% of average load 0.300128 LDB: TIME 32977.1 LOAD: AVG 0.300128 MAX 0.325632 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32977.1 LOAD: AVG 0.300128 MAX 0.325632 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32977.1 LOAD: AVG 0.300128 MAX 0.316554 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32977.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32977.1 PRESSURE: 46357000 175.85 -111.876 156.356 -111.876 -951.409 45.4586 156.356 45.4587 403.146 GPRESSURE: 46357000 169.529 -53.7906 224.158 -94.0829 -728.782 90.4667 124.287 9.98236 252.958 PRESSAVG: 46357000 -70.0709 17.7292 -33.8431 17.7292 15.7187 3.55018 -33.8431 3.55018 -20.3812 GPRESSAVG: 46357000 -70.812 17.8309 -33.5194 16.2969 16.1712 4.53729 -32.7416 5.1278 -21.4184 TIMING: 46357000 CPU: 32977.3, 0.00846137/step Wall: 32977.3, 0.00846137/step, 8.56243 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46357000 1825.1688 10397.7038 6793.7740 86.0495 -67847.5450 -595.3559 0.0000 0.0000 22004.6019 -27335.6029 311.0062 -49340.2048 -27156.3726 308.6244 -124.1375 -102.0985 311302.4012 -24.9111 -25.3531 PRESSURE: 46357500 -362.413 -187.371 -347.603 -187.371 -65.8939 -229.632 -347.603 -229.632 -211.019 GPRESSURE: 46357500 -510.833 -315.38 -434.276 -202.437 215.306 -163.829 -524.449 -78.1453 -189.219 PRESSAVG: 46357500 6.70642 -16.5734 -77.7247 -16.5734 -27.7457 87.4143 -77.7247 87.4143 -17.7966 GPRESSAVG: 46357500 6.64891 -18.2161 -77.8186 -16.4328 -27.8771 86.0432 -77.9049 87.6722 -19.8457 TIMING: 46357500 CPU: 32981.5, 0.00840493/step Wall: 32981.5, 0.00840493/step, 8.50415 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46357500 1841.7324 10298.3265 6797.8573 92.1128 -67503.4757 -785.1780 0.0000 0.0000 22071.8222 -27186.8026 311.9562 -49258.6248 -27006.8485 311.1770 -213.1086 -161.5821 311359.7103 -12.9453 -13.6913 PRESSURE: 46358000 439.575 -171.025 529.848 -171.025 -7.86666 225.529 529.848 225.529 589.869 GPRESSURE: 46358000 487.769 -209.023 797.244 -31.4369 133.923 210.525 227.031 -35.1038 474.128 PRESSAVG: 46358000 -15.2645 -19.5375 -38.6153 -19.5375 -41.2774 23.6198 -38.6153 23.6198 -36.6277 GPRESSAVG: 46358000 -14.7345 -19.4013 -37.4346 -19.0687 -41.4828 25.2894 -40.5511 22.8775 -35.1683 TIMING: 46358000 CPU: 32985.8, 0.00849697/step Wall: 32985.8, 0.00849697/step, 8.5961 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46358000 1798.8013 10288.8677 6805.2463 89.9104 -67681.6526 -625.8437 0.0000 0.0000 22051.5017 -27273.1688 311.6690 -49324.6705 -27104.1674 310.4022 340.5259 365.2736 311076.5702 -31.0565 -30.4619 LDB: ============= START OF LOAD BALANCING ============== 32990.2 LDB: ============== END OF LOAD BALANCING =============== 32990.2 LDB: =============== DONE WITH MIGRATION ================ 32990.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32990.6 LDB: Largest compute 140 load 0.042428 is 14.2% of average load 0.298312 LDB: Average compute 0.010200 is 3.4% of average load 0.298312 LDB: TIME 32990.6 LOAD: AVG 0.298312 MAX 0.322842 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 32990.6 LOAD: AVG 0.298312 MAX 0.322842 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 32990.6 LOAD: AVG 0.298312 MAX 0.314364 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 32990.6 LDB: =============== DONE WITH MIGRATION ================ 32990.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46358500 -921.586 -4.81552 -77.9037 -4.81552 -54.5347 106.703 -77.9037 106.703 741.979 GPRESSURE: 46358500 -579.252 360.524 -107.775 21.5207 -138.533 180.894 -11.4307 156.666 614.883 PRESSAVG: 46358500 41.4461 39.3416 0.795804 39.3416 -93.3302 27.8869 0.795804 27.8869 -6.00742 GPRESSAVG: 46358500 40.2222 40.2211 1.42671 39.1789 -94.2964 25.0413 -1.02177 28.1806 -5.33552 TIMING: 46358500 CPU: 32990, 0.00841937/step Wall: 32990, 0.00841937/step, 8.51642 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46358500 1905.6591 10442.5131 6765.0199 73.4210 -67739.4459 -632.7631 0.0000 0.0000 22013.1041 -27172.4918 311.1263 -49185.5959 -26998.3787 310.6960 -78.0471 -34.3006 310635.3102 -19.2972 -19.8032 PRESSURE: 46359000 -380.736 -40.7544 308.426 -40.7544 251.5 -82.5399 308.426 -82.5399 34.3319 GPRESSURE: 46359000 -403.386 -106.117 418 12.1165 278.814 -34.3743 312.562 -129.302 92.4905 PRESSAVG: 46359000 46.6046 14.5303 -36.9059 14.5303 -10.2246 39.7712 -36.9059 39.7712 -9.38932 GPRESSAVG: 46359000 46.2633 11.0646 -38.3024 12.6124 -10.0236 42.056 -37.0413 38.2719 -8.73645 TIMING: 46359000 CPU: 32994.2, 0.00848002/step Wall: 32994.2, 0.00848001/step, 8.57659 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46359000 1839.3511 10252.5243 6731.0803 94.2520 -67620.4609 -777.7707 0.0000 0.0000 21955.9474 -27525.0765 310.3185 -49481.0239 -27342.4675 311.1583 -31.6347 -10.6937 309627.9226 8.9969 9.1677 PRESSURE: 46359500 -412.244 104.921 -201.947 104.921 -788.768 -4.12266 -201.947 -4.12266 -639.931 GPRESSURE: 46359500 -394.026 288.95 -285.254 -7.39027 -691.258 -34.1844 -206.737 -32.705 -662.703 PRESSAVG: 46359500 19.3901 16.2784 -22.3612 16.2784 -66.7248 8.34055 -22.3612 8.34055 -0.192741 GPRESSAVG: 46359500 18.19 17.07 -20.3695 16.781 -67.5797 6.36906 -24.798 9.92294 -0.121922 TIMING: 46359500 CPU: 32998.5, 0.00853169/step Wall: 32998.5, 0.00853169/step, 8.62768 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46359500 1932.9067 10377.8625 6715.7769 84.8745 -67612.3495 -818.6162 0.0000 0.0000 22058.1645 -27261.3807 311.7632 -49319.5452 -27092.2723 310.0478 -613.6479 -582.6622 311113.0026 -15.8425 -16.5039 LDB: ============= START OF LOAD BALANCING ============== 33003.8 LDB: ============== END OF LOAD BALANCING =============== 33003.8 LDB: =============== DONE WITH MIGRATION ================ 33003.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33004.2 LDB: Largest compute 3195 load 0.043563 is 14.5% of average load 0.301122 LDB: Average compute 0.010278 is 3.4% of average load 0.301122 LDB: TIME 33004.2 LOAD: AVG 0.301122 MAX 0.325233 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 33004.2 LOAD: AVG 0.301122 MAX 0.325233 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 33004.2 LOAD: AVG 0.301122 MAX 0.317333 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 33004.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 33004.2 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 103.993 -410.717 -242.944 -410.717 105.803 287.464 -242.944 287.464 -20.0971 GPRESSURE: 46360000 121.919 -450.259 -220.045 -454.252 117.954 437.005 -275.251 151.68 -22.8945 PRESSAVG: 46360000 23.0446 12.306 -55.001 12.306 -46.651 18.0341 -55.001 18.0341 -17.3314 GPRESSAVG: 46360000 21.9962 13.5111 -57.0826 13.4838 -46.7549 19.294 -54.6418 17.7792 -16.5726 TIMING: 46360000 CPU: 33002.7, 0.00851056/step Wall: 33002.7, 0.00851056/step, 8.60512 hours remaining, 3875.109375 MB of memory 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 1839.1041 10476.7537 6788.6524 87.4329 -67771.9129 -683.2920 0.0000 0.0000 21733.9754 -27529.2864 307.1812 -49263.2618 -27361.2547 309.2905 63.2331 72.3264 310098.4448 -13.6460 -13.7771 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46360000 PRESSURE: 46360500 -144.259 288.069 272.315 288.069 -373.552 100.173 272.315 100.173 268.04 GPRESSURE: 46360500 -63.28 54.2219 203.839 64.3698 -401.883 54.1725 151.758 362.546 327.039 PRESSAVG: 46360500 32.5169 32.4696 1.34015 32.4696 -6.59244 36.481 1.34015 36.481 10.0294 GPRESSAVG: 46360500 34.155 30.6343 1.38458 33.5107 -7.95446 34.61 -1.74048 37.7724 11.2294 TIMING: 46360500 CPU: 33006.9, 0.00842651/step Wall: 33006.9, 0.00842651/step, 8.51897 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46360500 1835.8552 10322.4009 6775.1362 72.5470 -67490.4689 -845.5794 0.0000 0.0000 21737.4465 -27592.6626 307.2303 -49330.1091 -27427.3159 308.9129 -83.2569 -46.0414 310352.5456 11.9846 12.4766 PRESSURE: 46361000 590.653 -140.093 -95.7231 -140.093 816.279 97.1387 -95.7231 97.1387 681.905 GPRESSURE: 46361000 549.653 -160.849 -90.1756 -72.6092 721.617 6.7757 26.0225 263.991 893.915 PRESSAVG: 46361000 13.5965 8.54033 10.3615 8.54033 -40.9753 16.5848 10.3615 16.5848 7.61974 GPRESSAVG: 46361000 13.4158 9.15236 12.3068 10.9227 -41.8503 17.3833 13.1893 16.8348 8.70287 TIMING: 46361000 CPU: 33011.2, 0.00844474/step Wall: 33011.2, 0.00844474/step, 8.53622 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46361000 1815.7693 10283.2826 6803.5780 78.6353 -67909.3770 -566.5190 0.0000 0.0000 22170.3727 -27324.2580 313.3491 -49494.6307 -27148.3359 309.7300 696.2788 721.7285 309203.6238 -6.5864 -6.5772 PRESSURE: 46361500 382.564 514.728 -350.147 514.728 372.273 285.286 -350.147 285.286 -94.131 GPRESSURE: 46361500 385.988 365.559 -214.804 430.946 391.504 180.099 -525.103 70.6391 -134.346 PRESSAVG: 46361500 26.0818 -59.1685 -14.7002 -59.1685 -88.3315 40.9158 -14.7002 40.9158 8.48281 GPRESSAVG: 46361500 25.5906 -61.4603 -15.2753 -60.0234 -86.1862 41.7638 -15.5379 43.1063 7.62491 TIMING: 46361500 CPU: 33015.4, 0.00844646/step Wall: 33015.4, 0.00844646/step, 8.53679 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46361500 1889.8298 10401.7875 6725.9167 81.8185 -67742.8885 -629.9223 0.0000 0.0000 22012.1530 -27261.3054 311.1129 -49273.4584 -27088.6069 310.3414 220.2353 214.3820 310170.6724 -17.9223 -17.6569 LDB: ============= START OF LOAD BALANCING ============== 33017.4 LDB: ============== END OF LOAD BALANCING =============== 33017.4 LDB: =============== DONE WITH MIGRATION ================ 33017.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33017.7 LDB: Largest compute 89 load 0.043467 is 14.4% of average load 0.301022 LDB: Average compute 0.010274 is 3.4% of average load 0.301022 LDB: TIME 33017.7 LOAD: AVG 0.301022 MAX 0.325376 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 33017.7 LOAD: AVG 0.301022 MAX 0.325376 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 33017.7 LOAD: AVG 0.301022 MAX 0.31756 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 33017.7 LDB: =============== DONE WITH MIGRATION ================ 33017.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46362000 69.7531 8.6154 336.876 8.6154 -98.6866 38.755 336.876 38.755 392.126 GPRESSURE: 46362000 184.939 -75.806 194.828 120.855 -116.445 57.3393 395.025 -83.8106 272.193 PRESSAVG: 46362000 66.182 19.298 17.3437 19.298 -41.3298 -4.53428 17.3437 -4.53428 -16.7262 GPRESSAVG: 46362000 66.161 22.0245 17.807 20.5104 -42.2987 -4.52171 16.177 -7.23227 -18.3409 TIMING: 46362000 CPU: 33019.6, 0.00847982/step Wall: 33019.6, 0.00847982/step, 8.56933 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46362000 1902.5954 10444.1982 6845.9270 76.7660 -67742.4534 -578.0311 0.0000 0.0000 21651.5128 -27399.4850 306.0157 -49050.9978 -27238.7843 310.3754 121.0640 113.5624 310796.6148 2.7087 1.8405 PRESSURE: 46362500 -93.8029 -56.8812 393.061 -56.8812 -418.13 93.042 393.061 93.042 -7.84045 GPRESSURE: 46362500 58.2114 -106.359 359.585 -187.079 -412.202 38.9117 474.595 30.5624 -141.609 PRESSAVG: 46362500 69.3691 -49.0526 20.1479 -49.0526 -8.90443 14.2985 20.1479 14.2985 -4.39986 GPRESSAVG: 46362500 70.8041 -50.3399 20.0568 -48.5283 -8.587 12.0942 19.8633 14.748 -3.8475 TIMING: 46362500 CPU: 33023.8, 0.00842665/step Wall: 33023.8, 0.00842665/step, 8.51443 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46362500 1801.5283 10279.3579 6724.5152 86.9158 -67803.9251 -634.2953 0.0000 0.0000 21775.2510 -27770.6521 307.7646 -49545.9031 -27599.6698 307.7792 -173.2577 -165.1998 311034.5310 18.6883 19.4565 PRESSURE: 46363000 263.66 -378.523 29.8915 -378.523 260.803 49.8794 29.8915 49.8794 -179.327 GPRESSURE: 46363000 176.835 -383.31 7.1345 -425.781 311.511 -119.916 292.358 213.111 -107.309 PRESSAVG: 46363000 54.6133 -9.01521 92.6539 -9.01521 -33.2101 26.0354 92.6539 26.0354 -8.5331 GPRESSAVG: 46363000 53.853 -6.78485 92.0153 -9.64164 -30.5261 24.4527 92.7878 26.3666 -8.02181 TIMING: 46363000 CPU: 33028.1, 0.00845724/step Wall: 33028.1, 0.00845724/step, 8.54416 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46363000 1851.5940 10365.0627 6792.6693 88.9403 -68139.4510 -467.2484 0.0000 0.0000 21715.3297 -27793.1033 306.9177 -49508.4330 -27617.0566 308.0795 115.0456 127.0126 311031.1564 4.2901 5.1017 LDB: ============= START OF LOAD BALANCING ============== 33030.9 LDB: ============== END OF LOAD BALANCING =============== 33030.9 LDB: =============== DONE WITH MIGRATION ================ 33030.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33031.2 LDB: Largest compute 3195 load 0.042482 is 14.2% of average load 0.299539 LDB: Average compute 0.010239 is 3.4% of average load 0.299539 LDB: TIME 33031.2 LOAD: AVG 0.299539 MAX 0.3341 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 33031.2 LOAD: AVG 0.299539 MAX 0.3341 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 33031.2 LOAD: AVG 0.299539 MAX 0.315995 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 33031.2 LDB: =============== DONE WITH MIGRATION ================ 33031.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46363500 376.787 152.285 88.7003 152.285 73.5143 233.353 88.7003 233.353 150.112 GPRESSURE: 46363500 405.069 164.728 -40.5148 236.055 138.935 175.081 32.4175 50.9791 121.164 PRESSAVG: 46363500 74.1062 17.2668 59.6509 17.2668 -37.6246 38.3908 59.6509 38.3908 -35.2681 GPRESSAVG: 46363500 72.8132 15.3696 59.6102 17.1094 -37.8522 38.3919 60.8782 37.5489 -34.8779 TIMING: 46363500 CPU: 33032.3, 0.00842821/step Wall: 33032.3, 0.00842821/step, 8.51367 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46363500 1876.5167 10340.8629 6796.1679 76.8955 -67630.0791 -675.6350 0.0000 0.0000 21957.9553 -27257.3157 310.3469 -49215.2711 -27084.3739 309.3061 200.1375 221.7228 310518.6523 0.4045 0.0277 PRESSURE: 46364000 -438.564 -362.121 -182.048 -362.121 136.747 93.5628 -182.048 93.5628 -334.15 GPRESSURE: 46364000 -349.33 -174.765 -389.422 -458.034 116.997 -10.3374 -88.027 185.756 -352.215 PRESSAVG: 46364000 23.6856 -36.4318 11.0513 -36.4318 9.35374 -13.5457 11.0513 -13.5457 -33.6856 GPRESSAVG: 46364000 23.2925 -36.7978 10.9523 -38.698 9.07946 -14.9614 12.9779 -12.7399 -32.4425 TIMING: 46364000 CPU: 33036.5, 0.00845053/step Wall: 33036.5, 0.00845053/step, 8.53503 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46364000 1891.9268 10475.4126 6890.8121 87.0361 -67896.5238 -622.6201 0.0000 0.0000 22020.3574 -27153.5989 311.2289 -49173.9563 -26979.8564 311.4043 -211.9893 -194.8492 310737.6481 -0.2154 -0.0235 PRESSURE: 46364500 -414.179 -569.815 181.304 -569.815 -217.542 -78.2901 181.304 -78.2901 109.817 GPRESSURE: 46364500 -231.124 -570.256 201.27 -389.536 -325.543 -76.2153 -34.7781 10.0545 48.9285 PRESSAVG: 46364500 9.87485 -21.246 8.09524 -21.246 27.9156 -6.9096 8.09524 -6.9096 9.11457 GPRESSAVG: 46364500 10.8712 -22.4012 10.4625 -21.9034 27.9785 -5.0088 7.17692 -7.40567 10.2794 TIMING: 46364500 CPU: 33040.8, 0.00852963/step Wall: 33040.8, 0.00852963/step, 8.61375 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46364500 1880.6944 10509.8831 6804.5834 90.3529 -67585.7445 -707.9620 0.0000 0.0000 21791.4916 -27216.7012 307.9941 -49008.1928 -27047.2266 310.5287 -173.9681 -169.2461 311211.4680 15.6350 16.3764 LDB: ============= START OF LOAD BALANCING ============== 33044.4 LDB: ============== END OF LOAD BALANCING =============== 33044.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 33044.4 LDB: ============= START OF LOAD BALANCING ============== 33044.8 LDB: Largest compute 586 load 0.045195 is 15.1% of average load 0.298778 LDB: Average compute 0.010222 is 3.4% of average load 0.298778 LDB: TIME 33044.8 LOAD: AVG 0.298778 MAX 0.330525 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 33044.8 LOAD: AVG 0.298778 MAX 0.330525 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 33044.8 LOAD: AVG 0.298778 MAX 0.314764 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 33044.8 LDB: =============== DONE WITH MIGRATION ================ 33044.8 Info: useSync: 1 useProxySync: 0 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 -453.205 -121.529 130.456 -121.529 -266.706 -41.4245 130.456 -41.4245 -48.4179 GPRESSURE: 46365000 -284.643 161.809 169.487 -71.7512 -320.95 -91.647 208.627 29.7778 -96.7935 PRESSAVG: 46365000 23.2995 -11.0793 25.882 -11.0793 10.911 -17.7199 25.882 -17.7199 -8.97619 GPRESSAVG: 46365000 23.3373 -7.97351 26.6155 -13.5276 11.4516 -17.5451 27.1604 -16.7096 -10.7799 TIMING: 46365000 CPU: 33045, 0.00854606/step Wall: 33045, 0.00854606/step, 8.62914 hours remaining, 3875.109375 MB of memory 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 1896.9382 10440.9631 6813.4055 78.9032 -67587.4057 -751.8843 0.0000 0.0000 22080.0061 -27029.0739 312.0719 -49109.0800 -26849.7519 310.9378 -256.1097 -234.1290 312115.2580 8.4114 8.0030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46365000 PRESSURE: 46365500 236.71 419.22 -6.26323 419.22 9.07387 34.6416 -6.26323 34.6416 -286.548 GPRESSURE: 46365500 255.434 340.215 45.2153 441.883 41.4795 126.411 22.6985 61.5802 -216.804 PRESSAVG: 46365500 25.6286 -8.67607 21.0789 -8.67607 29.1993 29.1843 21.0789 29.1843 -1.94584 GPRESSAVG: 46365500 25.9753 -8.81163 20.081 -7.48082 28.4773 29.2877 21.9194 27.4478 -3.51384 TIMING: 46365500 CPU: 33049.3, 0.00847618/step Wall: 33049.3, 0.00847618/step, 8.55741 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46365500 1924.4471 10411.6994 6784.5789 86.7029 -67520.9136 -706.2631 0.0000 0.0000 22125.2176 -26894.5306 312.7109 -49019.7483 -26720.1385 311.9837 -13.5879 26.7031 311860.0181 17.6274 16.9796 PRESSURE: 46366000 -327.782 37.0243 -236.995 37.0243 177.048 342.361 -236.995 342.361 -208.562 GPRESSURE: 46366000 -431.44 -11.3224 -119.527 171.654 259.545 252.028 -90.8799 40.0707 -164.209 PRESSAVG: 46366000 16.3519 6.22247 -32.2529 6.22247 -52.3815 -22.9198 -32.2529 -22.9198 -45.7739 GPRESSAVG: 46366000 16.6281 5.5341 -32.6623 4.77746 -52.2133 -23.7372 -30.5271 -24.5012 -45.2668 TIMING: 46366000 CPU: 33053.5, 0.00849031/step Wall: 33053.5, 0.00849031/step, 8.5705 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46366000 1848.6226 10387.2813 6832.4330 86.4162 -67676.4505 -650.9141 0.0000 0.0000 22080.3774 -27092.2342 312.0772 -49172.6116 -26915.6929 311.8328 -119.7653 -112.0346 311997.8612 -27.2678 -26.9507 LDB: ============= START OF LOAD BALANCING ============== 33058 LDB: ============== END OF LOAD BALANCING =============== 33058 LDB: =============== DONE WITH MIGRATION ================ 33058 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33058.4 LDB: Largest compute 2939 load 0.042014 is 14.1% of average load 0.298784 LDB: Average compute 0.010231 is 3.4% of average load 0.298784 LDB: TIME 33058.4 LOAD: AVG 0.298784 MAX 0.325431 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 33058.4 LOAD: AVG 0.298784 MAX 0.325431 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 33058.4 LOAD: AVG 0.298784 MAX 0.315116 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 33058.4 LDB: =============== DONE WITH MIGRATION ================ 33058.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46366500 672.627 -204.146 66.4856 -204.146 201.159 69.212 66.4856 69.212 163.971 GPRESSURE: 46366500 549.176 -56.6919 -24.7021 -339.963 298.415 28.5802 147.154 108.591 267.704 PRESSAVG: 46366500 21.4335 -35.5251 94.8616 -35.5251 -46.6754 -16.9191 94.8616 -16.9191 -12.6977 GPRESSAVG: 46366500 20.5087 -34.853 95.9766 -35.4107 -48.0506 -16.8697 93.431 -13.4046 -13.7502 TIMING: 46366500 CPU: 33057.7, 0.00843226/step Wall: 33057.7, 0.00843226/step, 8.51072 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46366500 1934.3828 10366.4962 6811.7158 88.7963 -67988.0864 -529.0853 0.0000 0.0000 21883.8595 -27431.9212 309.2996 -49315.7807 -27266.0169 309.9740 345.9189 371.7650 310301.3270 -12.6465 -13.7640 PRESSURE: 46367000 58.2518 232.574 -119.633 232.574 52.5194 -103.49 -119.633 -103.49 1256.1 GPRESSURE: 46367000 217.454 91.9789 -71.9347 179.359 210.742 -7.84409 -186.348 96.62 1050.25 PRESSAVG: 46367000 -50.8512 -49.0345 -25.761 -49.0345 21.7424 -41.5402 -25.761 -41.5402 14.5762 GPRESSAVG: 46367000 -49.3958 -51.4466 -26.6964 -48.5019 20.0493 -41.5888 -26.4018 -40.1814 14.4591 TIMING: 46367000 CPU: 33062, 0.00844489/step Wall: 33062, 0.00844489/step, 8.5223 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46367000 1878.2043 10370.1702 6870.7610 78.7159 -67821.8777 -514.0660 0.0000 0.0000 22040.2620 -27097.8304 311.5102 -49138.0924 -26919.7576 310.6957 455.6251 492.8162 311923.2327 -4.8442 -4.9625 PRESSURE: 46367500 -143.588 213.047 205.252 213.047 499.895 -281.633 205.252 -281.633 -838.192 GPRESSURE: 46367500 -174.149 125.577 311.254 314.705 479.464 -290.411 61.8869 -205.497 -758.909 PRESSAVG: 46367500 -13.3196 -37.3923 -30.867 -37.3923 -50.6639 -17.7859 -30.867 -17.7859 19.2377 GPRESSAVG: 46367500 -13.3454 -36.1285 -30.1745 -38.1032 -48.9482 -16.2425 -32.1407 -19.8281 19.1983 TIMING: 46367500 CPU: 33066.2, 0.0083889/step Wall: 33066.2, 0.00838889/step, 8.46463 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46367500 1941.9137 10351.2403 6843.8278 77.1897 -68034.5786 -343.0195 0.0000 0.0000 22138.9861 -27024.4405 312.9055 -49163.4266 -26854.3474 311.2154 -160.6284 -151.1984 311851.7888 -14.9153 -14.3651 LDB: ============= START OF LOAD BALANCING ============== 33071.5 LDB: ============== END OF LOAD BALANCING =============== 33071.5 LDB: =============== DONE WITH MIGRATION ================ 33071.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33071.8 LDB: Largest compute 89 load 0.047433 is 15.9% of average load 0.297563 LDB: Average compute 0.010182 is 3.4% of average load 0.297563 LDB: TIME 33071.8 LOAD: AVG 0.297563 MAX 0.32616 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 33071.8 LOAD: AVG 0.297563 MAX 0.32616 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 33071.8 LOAD: AVG 0.297563 MAX 0.313747 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 33071.9 LDB: =============== DONE WITH MIGRATION ================ 33071.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46368000 -276.469 -13.6375 -468.688 -13.6375 391.489 20.1394 -468.688 20.1394 -21.9145 GPRESSURE: 46368000 -241.438 -36.4022 -313.811 -92.2274 276.19 -223.497 -503.883 18.6011 121.786 PRESSAVG: 46368000 -65.3892 -3.97173 -13.9237 -3.97173 43.6089 -11.0513 -13.9237 -11.0513 9.03507 GPRESSAVG: 46368000 -66.0406 -2.67299 -16.166 -6.11865 44.6655 -13.1278 -11.639 -11.4635 6.94979 TIMING: 46368000 CPU: 33070.4, 0.00847016/step Wall: 33070.4, 0.00847016/step, 8.54545 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46368000 1888.6603 10434.0354 6831.8290 85.8970 -67613.9242 -533.3768 0.0000 0.0000 21886.9870 -27019.8923 309.3438 -48906.8793 -26856.4014 311.3413 31.0352 52.1792 311005.4430 -4.2484 -4.8084 PRESSURE: 46368500 403.134 97.654 540.099 97.654 -161.107 -2.79283 540.099 -2.79283 -445.885 GPRESSURE: 46368500 259.107 85.0632 442.539 -28.2708 100.182 -97.6301 620.601 -4.64026 -413.359 PRESSAVG: 46368500 16.2482 -22.3139 -64.938 -22.3139 -43.8463 -20.523 -64.938 -20.523 1.49195 GPRESSAVG: 46368500 17.8188 -22.87 -63.0584 -20.6593 -44.3373 -19.237 -64.4986 -20.6788 2.8408 TIMING: 46368500 CPU: 33074.6, 0.0083717/step Wall: 33074.6, 0.0083717/step, 8.44496 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46368500 1896.1659 10414.7160 6821.9483 76.3359 -67864.8213 -407.5536 0.0000 0.0000 22066.5516 -26996.6572 311.8818 -49063.2087 -26823.4656 311.2782 -67.9528 -18.0229 312255.0424 -8.7021 -7.8926 PRESSURE: 46369000 -236.073 -99.7809 108.92 -99.7809 484.668 346.829 108.92 346.829 -461.962 GPRESSURE: 46369000 -255.964 -49.7449 -24.9227 -290.798 561.139 508.683 155.318 171.712 -398.715 PRESSAVG: 46369000 -35.1388 -5.2931 48.5351 -5.2931 46.7443 -14.2345 48.5351 -14.2345 8.73206 GPRESSAVG: 46369000 -35.4212 -2.60317 46.8521 -4.55043 46.82 -14.989 49.0719 -17.4507 11.612 TIMING: 46369000 CPU: 33078.8, 0.00842723/step Wall: 33078.8, 0.00842723/step, 8.49979 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46369000 1943.9979 10410.7871 6841.5996 75.3281 -67676.5096 -703.2217 0.0000 0.0000 21975.7945 -27132.2240 310.5990 -49108.0186 -26965.5013 311.3763 -71.1224 -31.1800 310276.1479 6.7792 7.6703 PRESSURE: 46369500 741.916 -188.851 5.25169 -188.851 193.681 -64.727 5.25169 -64.727 501.319 GPRESSURE: 46369500 610.289 -137.27 9.68988 -139.598 146.303 -114.525 -44.2503 -155.95 738.106 PRESSAVG: 46369500 55.069 5.95655 -22.5007 5.95655 -54.5482 -19.8391 -22.5007 -19.8391 14.3798 GPRESSAVG: 46369500 53.9695 2.34971 -23.6088 6.9478 -51.8976 -21.9193 -22.112 -20.2887 13.7612 TIMING: 46369500 CPU: 33083, 0.00849706/step Wall: 33083, 0.00849706/step, 8.56904 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46369500 1854.8656 10338.7973 6911.6706 89.7843 -67998.7002 -456.9911 0.0000 0.0000 21915.0820 -27345.4915 309.7409 -49260.5735 -27173.2289 311.2272 478.9722 498.2323 310641.4805 4.9669 5.2777 LDB: ============= START OF LOAD BALANCING ============== 33085 LDB: ============== END OF LOAD BALANCING =============== 33085 LDB: =============== DONE WITH MIGRATION ================ 33085 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33085.4 LDB: Largest compute 89 load 0.046041 is 15.4% of average load 0.298710 LDB: Average compute 0.010236 is 3.4% of average load 0.298710 LDB: TIME 33085.4 LOAD: AVG 0.29871 MAX 0.32638 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 33085.4 LOAD: AVG 0.29871 MAX 0.32638 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 33085.4 LOAD: AVG 0.29871 MAX 0.315033 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 33085.4 LDB: =============== DONE WITH MIGRATION ================ 33085.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46370000 WRITING COORDINATES TO RESTART FILE AT STEP 46370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46370000 136.807 -39.0396 301.599 -39.0396 -869.901 151.166 301.599 151.166 -365.331 GPRESSURE: 46370000 2.58401 -28.0953 257.47 -37.9498 -817.915 -50.5208 207.072 318.692 -276.824 PRESSAVG: 46370000 16.7709 53.3039 63.5718 53.3039 -9.97415 25.0502 63.5718 25.0502 34.9823 GPRESSAVG: 46370000 17.8347 57.817 62.5191 52.5104 -11.2935 24.4631 62.5007 25.4621 35.3147 TIMING: 46370000 CPU: 33087.3, 0.00847473/step Wall: 33087.3, 0.00847473/step, 8.54535 hours remaining, 3875.109375 MB of memory 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 1901.6425 10377.0651 6899.0748 91.0660 -67981.9417 -611.0361 0.0000 0.0000 22072.2203 -27251.9090 311.9619 -49324.1293 -27070.4140 310.6096 -366.1418 -364.0516 311645.1929 13.9263 13.9520 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46370000 PRESSURE: 46370500 -1179.07 -168.77 -268.738 -168.77 275.435 -111.032 -268.738 -111.032 71.5209 GPRESSURE: 46370500 -812.865 -109.743 -246.633 -175.337 100.779 -23.9768 -132.637 -147.425 -60.5435 PRESSAVG: 46370500 6.10942 -7.64294 -22.7887 -7.64294 -9.09234 13.794 -22.7887 13.794 14.5614 GPRESSAVG: 46370500 6.57169 -9.76586 -22.2918 -7.26409 -5.58674 12.8035 -23.6304 14.2986 15.3359 TIMING: 46370500 CPU: 33091.5, 0.00846394/step Wall: 33091.5, 0.00846394/step, 8.53329 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46370500 1861.9340 10303.2809 6852.9732 90.1809 -67903.4965 -608.4693 0.0000 0.0000 22097.4861 -27306.1107 312.3190 -49403.5968 -27121.1087 310.2296 -277.3724 -257.5431 311300.1346 3.8595 5.4403 PRESSURE: 46371000 396.172 -254.86 -204.72 -254.86 -73.7824 336.347 -204.72 336.347 -58.8774 GPRESSURE: 46371000 326.856 -385.164 -234.538 -262.971 -162.218 370.224 -252.674 105.059 132.487 PRESSAVG: 46371000 11.3651 -35.1712 3.1454 -35.1712 40.5496 -20.0626 3.1454 -20.0626 1.493 GPRESSAVG: 46371000 11.4197 -36.3834 3.76419 -36.4422 40.1289 -17.7495 1.92532 -21.7408 1.57292 TIMING: 46371000 CPU: 33095.8, 0.00850169/step Wall: 33095.8, 0.00850169/step, 8.57018 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46371000 1840.0948 10308.5979 6861.5859 82.5052 -67920.4977 -471.2597 0.0000 0.0000 22065.3978 -27233.5758 311.8654 -49298.9736 -27065.3130 310.0251 87.8373 99.0416 310464.3757 17.8026 17.7072 LDB: ============= START OF LOAD BALANCING ============== 33098.6 LDB: ============== END OF LOAD BALANCING =============== 33098.6 LDB: =============== DONE WITH MIGRATION ================ 33098.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33098.9 LDB: Largest compute 3054 load 0.042329 is 14.2% of average load 0.299126 LDB: Average compute 0.010211 is 3.4% of average load 0.299126 LDB: TIME 33098.9 LOAD: AVG 0.299126 MAX 0.323441 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 33098.9 LOAD: AVG 0.299126 MAX 0.323441 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 33098.9 LOAD: AVG 0.299126 MAX 0.315524 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 33098.9 LDB: =============== DONE WITH MIGRATION ================ 33098.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46371500 119.709 -4.36272 -22.346 -4.36272 -505.872 -11.0552 -22.346 -11.0552 327.941 GPRESSURE: 46371500 124.403 -136.849 -96.3434 119.562 -238.523 285.968 -87.2129 -153.319 193.941 PRESSAVG: 46371500 28.6214 -15.9407 23.858 -15.9407 6.8733 -97.5628 23.858 -97.5628 -16.1895 GPRESSAVG: 46371500 30.6457 -14.9647 23.6297 -18.6095 9.11068 -99.235 25.1243 -96.1737 -17.6576 TIMING: 46371500 CPU: 33100, 0.00846241/step Wall: 33100, 0.00846241/step, 8.5294 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46371500 1879.7198 10269.8952 6856.2236 78.1157 -67694.5783 -671.9268 0.0000 0.0000 22017.9123 -27264.6387 311.1943 -49282.5510 -27094.7279 310.7725 -19.4073 26.6071 311492.2632 6.4350 7.3663 PRESSURE: 46372000 235.845 254.356 368.586 254.356 -264.293 -81.9294 368.586 -81.9294 203.349 GPRESSURE: 46372000 307.182 361.544 330.241 171.647 -220.691 -158.466 443.472 31.1512 104.292 PRESSAVG: 46372000 -17.3713 21.4981 47.0661 21.4981 -9.25246 -77.4442 47.0661 -77.4442 -37.1224 GPRESSAVG: 46372000 -18.0261 20.539 48.1329 21.9977 -10.3636 -76.6759 44.6458 -78.1538 -37.6948 TIMING: 46372000 CPU: 33104.2, 0.00842195/step Wall: 33104.2, 0.00842195/step, 8.48745 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46372000 1895.3323 10457.1710 6838.8191 88.5271 -67953.0218 -466.4678 0.0000 0.0000 22053.7431 -27085.8969 311.7007 -49139.6400 -26914.2528 310.9300 58.3003 63.5947 311391.8130 -21.2487 -22.0282 PRESSURE: 46372500 271.511 252.371 48.4084 252.371 762.503 -139.141 48.4084 -139.141 234.706 GPRESSURE: 46372500 249.821 204.885 142.338 323.669 724.05 23.0358 57.5352 -70.346 278.824 PRESSAVG: 46372500 9.75658 45.9672 61.1744 45.9672 26.8968 -26.1849 61.1744 -26.1849 12.7517 GPRESSAVG: 46372500 8.57674 47.5779 61.9984 44.9926 27.6697 -26.8739 60.892 -25.9834 12.424 TIMING: 46372500 CPU: 33108.4, 0.00838528/step Wall: 33108.4, 0.00838528/step, 8.44934 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46372500 1868.8185 10301.3240 6816.1908 81.4048 -67500.5426 -724.8166 0.0000 0.0000 22060.3484 -27097.2726 311.7941 -49157.6211 -26923.7100 311.2391 422.9067 417.5650 311007.4490 16.4683 16.2235 LDB: ============= START OF LOAD BALANCING ============== 33112 LDB: ============== END OF LOAD BALANCING =============== 33112 LDB: =============== DONE WITH MIGRATION ================ 33112 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33112.4 LDB: Largest compute 130 load 0.043983 is 14.7% of average load 0.299854 LDB: Average compute 0.010238 is 3.4% of average load 0.299854 LDB: TIME 33112.4 LOAD: AVG 0.299854 MAX 0.32472 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 33112.4 LOAD: AVG 0.299854 MAX 0.32472 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 33112.4 LOAD: AVG 0.299854 MAX 0.316291 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 33112.4 LDB: =============== DONE WITH MIGRATION ================ 33112.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46373000 -17.3314 56.0842 9.6218 56.0842 343.1 -407.27 9.6218 -407.27 -262.758 GPRESSURE: 46373000 -79.1389 144.257 -38.1777 134.601 300.606 -432.953 -242.837 -537.661 -174.215 PRESSAVG: 46373000 54.9218 -6.4581 27.8998 -6.4581 -59.4765 35.4278 27.8998 35.4278 -22.4281 GPRESSAVG: 46373000 56.5964 -6.01005 27.3937 -5.33876 -61.864 37.1128 28.7962 35.4573 -21.8142 TIMING: 46373000 CPU: 33112.6, 0.00842135/step Wall: 33112.6, 0.00842135/step, 8.48451 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46373000 1877.9328 10339.9950 6837.5105 78.0864 -67654.2097 -624.9110 0.0000 0.0000 21983.3696 -27162.2265 310.7061 -49145.5960 -27003.6373 310.2222 21.0034 15.7509 311575.3703 -8.9943 -9.0273 PRESSURE: 46373500 -279.18 -118.085 -462.251 -118.085 75.6536 181.771 -462.251 181.771 -333.309 GPRESSURE: 46373500 -160.898 -168.072 -456.324 0.300881 55.3895 175.952 -435.549 -79.5032 -355.624 PRESSAVG: 46373500 23.7989 -1.83509 35.4205 -1.83509 -74.1047 -27.3793 35.4205 -27.3793 0.428445 GPRESSAVG: 46373500 25.7949 -2.97643 34.0829 -1.65383 -75.0558 -28.1558 33.9443 -30.8679 -1.10102 TIMING: 46373500 CPU: 33116.8, 0.00839684/step Wall: 33116.8, 0.00839684/step, 8.45865 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46373500 1934.4230 10294.1204 6840.6621 85.0046 -67648.2651 -535.8909 0.0000 0.0000 21899.9458 -27130.0001 309.5270 -49029.9459 -26962.3434 310.9587 -178.9451 -153.7107 311741.6463 -16.6258 -16.7873 PRESSURE: 46374000 -25.328 148.209 -486.882 148.209 167.392 -119.038 -486.882 -119.038 77.5158 GPRESSURE: 46374000 96.1616 101.631 -525.609 10.0686 256.084 -139.729 -380.908 -145.257 -73.1949 PRESSAVG: 46374000 53.6844 32.0294 42.6185 32.0294 -21.2236 70.1349 42.6185 70.1349 -3.83946 GPRESSAVG: 46374000 50.7337 34.6478 42.6301 29.6123 -21.3371 67.9134 42.2037 72.3903 -4.0758 TIMING: 46374000 CPU: 33121, 0.00838541/step Wall: 33121, 0.00838541/step, 8.44597 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46374000 1890.7489 10285.4610 6882.5053 87.0794 -67959.4958 -476.2171 0.0000 0.0000 21872.1097 -27417.8086 309.1336 -49289.9183 -27243.9719 311.1128 73.1932 93.0170 310273.9154 9.5405 8.4403 LDB: ============= START OF LOAD BALANCING ============== 33125.5 LDB: ============== END OF LOAD BALANCING =============== 33125.5 LDB: =============== DONE WITH MIGRATION ================ 33125.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33125.8 LDB: Largest compute 1106 load 0.040921 is 13.7% of average load 0.299603 LDB: Average compute 0.010220 is 3.4% of average load 0.299603 LDB: TIME 33125.8 LOAD: AVG 0.299603 MAX 0.324366 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 33125.8 LOAD: AVG 0.299603 MAX 0.324366 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 33125.8 LOAD: AVG 0.299603 MAX 0.315821 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 33125.8 LDB: =============== DONE WITH MIGRATION ================ 33125.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46374500 -693.118 33.3047 -170.076 33.3047 2.45625 -154.732 -170.076 -154.732 215.399 GPRESSURE: 46374500 -751.682 -184.745 -198.949 25.4889 73.3964 2.65188 -119.11 -179.485 215.551 PRESSAVG: 46374500 -20.478 -40.3173 86.6325 -40.3173 24.7379 91.5039 86.6325 91.5039 -47.1276 GPRESSAVG: 46374500 -20.8991 -42.869 89.2672 -38.0774 26.0973 91.6988 85.9862 90.0083 -46.727 TIMING: 46374500 CPU: 33125.2, 0.00845345/step Wall: 33125.2, 0.00845345/step, 8.51333 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46374500 1866.7808 10419.8115 6892.6333 87.5951 -67514.9167 -838.0936 0.0000 0.0000 21803.6240 -27282.5655 308.1656 -49086.1895 -27104.7703 309.8095 -158.4208 -154.2450 312235.0862 -14.2893 -13.8429 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: 46375000 -233.956 382.06 -99.1127 382.06 -42.3512 38.7108 -99.1127 38.7108 346.509 GPRESSURE: 46375000 -306.667 412.379 -59.8806 163.357 136.502 34.9236 -234.796 40.0092 232.825 PRESSAVG: 46375000 -22.6565 -8.85531 41.3933 -8.85531 37.5278 8.60689 41.3933 8.60689 12.9892 GPRESSAVG: 46375000 -21.6291 -9.00655 41.2334 -9.83823 39.0331 9.31827 40.6158 8.96823 11.812 TIMING: 46375000 CPU: 33129.4, 0.00837918/step Wall: 33129.4, 0.00837918/step, 8.43737 hours remaining, 3875.109375 MB of memory 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 1903.9453 10336.3567 6777.4046 83.5100 -67786.7694 -513.7459 0.0000 0.0000 21842.1842 -27357.1144 308.7106 -49199.2986 -27187.4291 310.1425 23.4004 20.8864 311942.3276 9.2868 9.7387 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46375000 PRESSURE: 46375500 -622.262 235.173 -32.5494 235.173 40.1059 -307.125 -32.5494 -307.125 441.562 GPRESSURE: 46375500 -481.551 126.501 -127.999 0.7491 -8.80194 -329.519 -182.805 -218.804 407.359 PRESSAVG: 46375500 -8.99832 15.1302 -42.0529 15.1302 14.1361 20.6579 -42.0529 20.6579 -14.921 GPRESSAVG: 46375500 -10.0467 16.1878 -42.7402 15.4361 14.3672 20.4698 -44.417 17.4118 -16.5928 TIMING: 46375500 CPU: 33133.6, 0.00846143/step Wall: 33133.6, 0.00846143/step, 8.51902 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46375500 1860.4177 10287.2560 6802.4741 85.7471 -68003.8128 -457.8429 0.0000 0.0000 21903.6745 -27522.0864 309.5797 -49425.7609 -27354.4755 309.1607 -46.8649 -27.6646 311365.4005 -3.2611 -4.0908 LDB: ============= START OF LOAD BALANCING ============== 33139 LDB: ============== END OF LOAD BALANCING =============== 33139 LDB: =============== DONE WITH MIGRATION ================ 33139 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33139.3 LDB: Largest compute 586 load 0.042109 is 14.0% of average load 0.300709 LDB: Average compute 0.010243 is 3.4% of average load 0.300709 LDB: TIME 33139.3 LOAD: AVG 0.300709 MAX 0.323714 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 33139.3 LOAD: AVG 0.300709 MAX 0.323714 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 33139.3 LOAD: AVG 0.300709 MAX 0.316537 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 33139.3 LDB: =============== DONE WITH MIGRATION ================ 33139.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46376000 -328.853 21.1579 -259.077 21.1579 184.552 1.48661 -259.077 1.48661 -569.402 GPRESSURE: 46376000 -305.358 123.113 -274.313 -17.9878 206.101 -108.135 18.7908 51.0299 -439.968 PRESSAVG: 46376000 11.2188 11.384 -44.5386 11.384 -14.8173 41.6212 -44.5386 41.6212 -2.28218 GPRESSAVG: 46376000 9.28506 12.1931 -43.8899 13.2627 -13.4752 40.8222 -42.3751 42.8773 -1.0373 TIMING: 46376000 CPU: 33137.9, 0.00846109/step Wall: 33137.9, 0.00846109/step, 8.5175 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46376000 1839.3114 10285.7106 6772.3499 89.8355 -67599.1811 -792.5871 0.0000 0.0000 21980.2778 -27424.2830 310.6624 -49404.5607 -27257.4137 309.1909 -237.9011 -179.7415 310567.1621 -1.9603 -1.7425 PRESSURE: 46376500 -549.898 -0.844088 -192.101 -0.844088 -225.174 -30.9117 -192.101 -30.9117 -133.87 GPRESSURE: 46376500 -438.415 113.099 -66.4124 -67.4856 -167.225 -134.382 35.2753 139.06 -218.488 PRESSAVG: 46376500 15.711 13.3141 -47.4105 13.3141 -34.1011 -25.9457 -47.4105 -25.9457 40.1045 GPRESSAVG: 46376500 17.2334 11.2001 -47.8979 12.3334 -35.1565 -27.8535 -46.6384 -25.3424 41.4105 TIMING: 46376500 CPU: 33142.1, 0.00838601/step Wall: 33142.1, 0.00838601/step, 8.44075 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46376500 1913.2558 10393.3617 6818.8492 92.6236 -67720.3839 -553.7260 0.0000 0.0000 21830.7369 -27225.2827 308.5488 -49056.0196 -27044.9894 310.1723 -302.9807 -274.7094 311382.2393 7.2381 7.8291 PRESSURE: 46377000 -321.712 123.401 798.804 123.401 -204.926 68.351 798.804 68.351 -376.957 GPRESSURE: 46377000 -143.482 46.4222 720.595 49.299 -357.672 428.855 529.34 41.5872 -377.474 PRESSAVG: 46377000 -41.7361 -44.1722 48.9602 -44.1722 25.1186 -15.3639 48.9602 -15.3639 8.46037 GPRESSAVG: 46377000 -42.8272 -43.8673 47.3592 -45.8939 24.3623 -16.3904 48.6553 -14.5863 8.62684 TIMING: 46377000 CPU: 33146.3, 0.0084699/step Wall: 33146.3, 0.0084699/step, 8.52401 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46377000 1956.3521 10308.2589 6814.5296 88.1005 -67548.7558 -674.5983 0.0000 0.0000 21967.7826 -27088.3303 310.4858 -49056.1129 -26910.9578 311.1440 -301.1987 -292.8761 311488.9689 -2.7190 -3.2794 PRESSURE: 46377500 -364.813 -27.0747 4.89386 -27.0747 -558.562 280.449 4.89386 280.449 300.634 GPRESSURE: 46377500 -257.964 -107.334 -174.535 -167.621 -626.817 200.844 -75.2391 74.1348 311.775 PRESSAVG: 46377500 46.4192 2.22045 35.8782 2.22045 -46.834 -1.05942 35.8782 -1.05942 -6.92617 GPRESSAVG: 46377500 47.6564 0.0326313 36.293 3.00729 -45.7745 -1.05535 33.9064 -1.37018 -5.87891 TIMING: 46377500 CPU: 33150.5, 0.00840416/step Wall: 33150.5, 0.00840415/step, 8.45668 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46377500 1866.8835 10322.5794 6759.7623 67.6802 -67895.9968 -552.4402 0.0000 0.0000 22061.5082 -27370.0234 311.8105 -49431.5317 -27181.2596 310.9357 -207.5803 -191.0017 311082.6640 -2.4470 -1.3324 LDB: ============= START OF LOAD BALANCING ============== 33152.5 LDB: ============== END OF LOAD BALANCING =============== 33152.5 LDB: =============== DONE WITH MIGRATION ================ 33152.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33152.8 LDB: Largest compute 130 load 0.044323 is 14.8% of average load 0.298919 LDB: Average compute 0.010221 is 3.4% of average load 0.298919 LDB: TIME 33152.8 LOAD: AVG 0.298919 MAX 0.323987 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 33152.8 LOAD: AVG 0.298919 MAX 0.323987 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 33152.8 LOAD: AVG 0.298919 MAX 0.315292 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 33152.8 LDB: =============== DONE WITH MIGRATION ================ 33152.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46378000 -158.394 33.7564 -217.306 33.7564 51.0238 -14.6076 -217.306 -14.6076 -449.767 GPRESSURE: 46378000 -149.695 59.7467 -328.686 -275.102 29.7238 60.6634 -331.301 -26.2904 -357.634 PRESSAVG: 46378000 -29.7198 8.58026 7.8415 8.58026 12.2551 -2.32606 7.8415 -2.32606 -36.611 GPRESSAVG: 46378000 -29.0364 10.7815 7.2881 8.37788 13.2347 -2.45161 8.15366 0.362115 -36.9314 TIMING: 46378000 CPU: 33154.7, 0.00842497/step Wall: 33154.7, 0.00842497/step, 8.47645 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46378000 1900.9142 10373.1836 6755.0238 82.5688 -67960.7834 -505.1819 0.0000 0.0000 21966.9477 -27387.3271 310.4740 -49354.2748 -27215.1707 310.3339 -185.7123 -159.2016 310893.1523 -18.0252 -17.5777 PRESSURE: 46378500 -55.6369 36.3904 138.799 36.3904 404.626 92.542 138.799 92.542 770.259 GPRESSURE: 46378500 128.517 73.574 13.1057 -54.0199 309.283 -65.6568 70.3525 269.922 744.382 PRESSAVG: 46378500 -13.7082 48.675 -41.7614 48.675 58.5041 5.5042 -41.7614 5.5042 -7.01511 GPRESSAVG: 46378500 -13.2432 48.7389 -39.6153 48.277 60.1008 6.0059 -40.9578 5.72269 -6.33589 TIMING: 46378500 CPU: 33158.9, 0.0084554/step Wall: 33158.9, 0.0084554/step, 8.50589 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46378500 1913.2558 10298.5710 6805.3763 91.0219 -67687.8353 -631.1871 0.0000 0.0000 21828.2393 -27382.5582 308.5135 -49210.7975 -27212.4072 309.6160 373.0827 394.0606 310241.3478 12.5936 13.5072 PRESSURE: 46379000 -461.006 421.309 -21.4038 421.309 423.08 81.6161 -21.4038 81.6161 -62.9033 GPRESSURE: 46379000 -287.344 607.876 -194.408 426.724 332.934 -69.6356 -319.745 -64.2836 -81.0018 PRESSAVG: 46379000 71.9753 -8.63281 2.34463 -8.63281 -39.7913 21.2086 2.34463 21.2086 -2.30182 GPRESSAVG: 46379000 71.2304 -12.4504 1.14716 -7.33971 -39.5716 21.7698 0.749181 20.1137 -0.840483 TIMING: 46379000 CPU: 33163.2, 0.00844032/step Wall: 33163.2, 0.00844032/step, 8.48956 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46379000 1888.4306 10276.2595 6818.7383 88.0486 -67884.4702 -611.4597 0.0000 0.0000 21879.5097 -27544.9431 309.2382 -49424.4529 -27375.8804 310.3392 -33.6098 -11.8040 310163.0053 9.9607 10.2728 LDB: ============= START OF LOAD BALANCING ============== 33166 LDB: ============== END OF LOAD BALANCING =============== 33166 LDB: =============== DONE WITH MIGRATION ================ 33166 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33166.3 LDB: Largest compute 586 load 0.042603 is 14.2% of average load 0.299888 LDB: Average compute 0.010227 is 3.4% of average load 0.299888 LDB: TIME 33166.3 LOAD: AVG 0.299888 MAX 0.323018 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 33166.3 LOAD: AVG 0.299888 MAX 0.323018 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 33166.3 LOAD: AVG 0.299888 MAX 0.316221 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 33166.3 LDB: =============== DONE WITH MIGRATION ================ 33166.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46379500 232.607 -34.1238 -102.236 -34.1238 413.742 -71.0262 -102.236 -71.0262 390.428 GPRESSURE: 46379500 332.773 -128.414 -184.161 -38.6497 335.821 -246.607 -157.931 -107.113 311.851 PRESSAVG: 46379500 32.4109 -21.6475 -15.2047 -21.6475 30.1245 -17.4531 -15.2047 -17.4531 7.49307 GPRESSAVG: 46379500 34.2155 -20.822 -14.2662 -21.0748 32.444 -16.8844 -15.0637 -16.3556 7.34569 TIMING: 46379500 CPU: 33167.4, 0.00853309/step Wall: 33167.4, 0.00853309/step, 8.58168 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46379500 1826.5357 10294.2917 6813.1331 79.7088 -67870.6365 -473.6465 0.0000 0.0000 21958.3485 -27372.2651 310.3524 -49330.6136 -27203.2663 309.7249 345.5922 326.8152 310143.1247 23.3428 24.6684 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 118.029 -111.11 260.498 -111.11 -26.9003 -222.855 260.498 -222.855 190.776 GPRESSURE: 46380000 82.701 -278.597 152.92 -109.913 -37.993 -95.1117 -36.8138 -53.8951 286.183 PRESSAVG: 46380000 -20.3443 -39.5621 1.02172 -39.5621 29.0457 26.4088 1.02172 26.4088 6.55468 GPRESSAVG: 46380000 -18.3166 -38.5586 0.263074 -40.5874 29.4268 29.162 0.61913 23.6341 6.4675 TIMING: 46380000 CPU: 33171.7, 0.00847027/step Wall: 33171.7, 0.00847027/step, 8.51732 hours remaining, 3875.109375 MB of memory 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 1877.9544 10261.2216 6821.5173 80.9343 -67630.0666 -646.3441 0.0000 0.0000 21820.9295 -27413.8536 308.4102 -49234.7831 -27239.9945 309.1521 93.9682 110.2969 311504.4501 5.0853 5.8592 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46380000 PRESSURE: 46380500 202.589 199.092 18.084 199.092 -334.457 -122.922 18.084 -122.922 -835.552 GPRESSURE: 46380500 124.352 106.836 -18.9882 92.3203 -128.057 -183.82 -235.936 50.1381 -965.891 PRESSAVG: 46380500 0.252485 -8.97054 46.9488 -8.97054 -7.44984 38.9826 46.9488 38.9826 23.806 GPRESSAVG: 46380500 -0.423361 -11.6419 48.4067 -8.63433 -8.16436 37.6724 48.5352 40.6823 23.6362 TIMING: 46380500 CPU: 33175.9, 0.00838191/step Wall: 33175.9, 0.00838191/step, 8.42731 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46380500 1813.4791 10379.4548 6749.5643 78.1267 -67828.4218 -545.5514 0.0000 0.0000 21908.5746 -27444.7738 309.6490 -49353.3484 -27279.8383 308.8066 -322.4732 -323.1985 311612.5621 5.5362 5.0162 LDB: ============= START OF LOAD BALANCING ============== 33179.5 LDB: ============== END OF LOAD BALANCING =============== 33179.5 LDB: =============== DONE WITH MIGRATION ================ 33179.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33179.8 LDB: Largest compute 103 load 0.041832 is 14.0% of average load 0.298800 LDB: Average compute 0.010218 is 3.4% of average load 0.298800 LDB: TIME 33179.8 LOAD: AVG 0.2988 MAX 0.326632 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 33179.9 LOAD: AVG 0.2988 MAX 0.326632 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 33179.9 LOAD: AVG 0.2988 MAX 0.314999 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 33179.9 LDB: =============== DONE WITH MIGRATION ================ 33179.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46381000 -322.948 489.633 83.6569 489.633 18.0637 -175.21 83.6569 -175.21 -161.105 GPRESSURE: 46381000 -283.078 399.286 46.8647 455.727 89.9617 -177.548 39.8311 -180.907 -215.254 PRESSAVG: 46381000 -51.1939 -16.2796 42.6621 -16.2796 39.6956 -6.45316 42.6621 -6.45316 -18.3373 GPRESSAVG: 46381000 -51.978 -14.7606 41.5928 -15.1408 39.2808 -3.69179 43.0893 -7.64119 -17.8499 TIMING: 46381000 CPU: 33180.1, 0.00843904/step Wall: 33180.1, 0.00843904/step, 8.48358 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46381000 1868.8757 10356.1749 6823.9059 84.2047 -67707.1351 -573.8776 0.0000 0.0000 22086.7336 -27061.1180 312.1670 -49147.8516 -26889.1315 310.0504 -155.3297 -136.1232 312256.9457 -9.9452 -10.1824 PRESSURE: 46381500 -534.109 278.725 40.7827 278.725 -62.8322 33.1102 40.7827 33.1102 -50.727 GPRESSURE: 46381500 -416.741 241.21 -40.484 251.527 -187.859 176.4 126.191 -57.4003 56.8547 PRESSAVG: 46381500 -60.0048 2.65432 -29.5878 2.65432 -6.22975 19.1185 -29.5878 19.1185 -17.2407 GPRESSAVG: 46381500 -60.9228 1.09991 -31.2146 2.11915 -6.9777 18.4987 -28.3487 18.513 -16.2225 TIMING: 46381500 CPU: 33184.3, 0.00842947/step Wall: 33184.3, 0.00842947/step, 8.47279 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46381500 1886.7239 10300.5502 6857.7959 86.4291 -67616.6875 -672.9350 0.0000 0.0000 21868.7344 -27289.3890 309.0859 -49158.1234 -27115.2532 310.5192 -215.8894 -182.5818 311083.0772 -27.8251 -28.0410 PRESSURE: 46382000 -64.1499 130.046 92.2841 130.046 244.149 -241.612 92.2841 -241.612 -408.273 GPRESSURE: 46382000 -72.9102 240.095 33.0779 211.703 186.836 -305.805 32.4196 -20.9132 -305.994 PRESSAVG: 46382000 59.4786 10.9331 54.389 10.9331 -44.1717 -14.871 54.389 -14.871 -2.58232 GPRESSAVG: 46382000 58.5583 12.33 52.7412 11.245 -43.5465 -15.6702 53.6492 -13.0369 -2.51659 TIMING: 46382000 CPU: 33188.5, 0.00844194/step Wall: 33188.5, 0.00844194/step, 8.48415 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46382000 1924.7494 10271.6845 6884.3604 82.5011 -68224.4150 -320.4155 0.0000 0.0000 22052.7332 -27328.8019 311.6864 -49381.5352 -27166.9994 310.1717 -76.0913 -64.0227 310799.9352 4.2415 4.1651 LDB: ============= START OF LOAD BALANCING ============== 33193 LDB: ============== END OF LOAD BALANCING =============== 33193 LDB: =============== DONE WITH MIGRATION ================ 33193 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33193.3 LDB: Largest compute 3089 load 0.041065 is 13.7% of average load 0.299272 LDB: Average compute 0.010207 is 3.4% of average load 0.299272 LDB: TIME 33193.4 LOAD: AVG 0.299272 MAX 0.328159 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 33193.4 LOAD: AVG 0.299272 MAX 0.328159 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 33193.4 LOAD: AVG 0.299272 MAX 0.315558 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 33193.4 LDB: =============== DONE WITH MIGRATION ================ 33193.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46382500 831.871 86.5913 -10.5823 86.5913 358.483 -446.976 -10.5823 -446.976 352.354 GPRESSURE: 46382500 764.477 39.2108 -75.3419 248.482 358.287 -221.751 50.8873 -306.103 484.885 PRESSAVG: 46382500 18.2296 -31.7048 107.807 -31.7048 24.2407 -10.4115 107.807 -10.4115 -1.30776 GPRESSAVG: 46382500 18.8117 -30.3584 107.709 -30.2469 25.6131 -9.7044 110.318 -11.9107 -2.64143 TIMING: 46382500 CPU: 33192.7, 0.00844357/step Wall: 33192.7, 0.00844356/step, 8.48461 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46382500 1909.3582 10422.2495 6782.7071 77.4648 -68258.9122 -232.5601 0.0000 0.0000 21895.1348 -27404.5580 309.4590 -49299.6928 -27228.1400 310.7177 514.2359 535.8828 311159.6501 13.7208 13.9278 PRESSURE: 46383000 128.142 -99.1685 219.114 -99.1685 125.777 125.711 219.114 125.711 -160.14 GPRESSURE: 46383000 206.878 -96.7936 267.376 37.6738 -6.12812 183.569 262.786 149.523 28.1393 PRESSAVG: 46383000 7.70773 -79.5237 33.0412 -79.5237 -95.5614 -14.547 33.0412 -14.547 -31.2162 GPRESSAVG: 46383000 6.49943 -79.0727 34.5871 -78.4268 -95.345 -14.9638 32.9834 -16.2648 -29.9983 TIMING: 46383000 CPU: 33196.9, 0.00842568/step Wall: 33196.9, 0.00842569/step, 8.46547 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46383000 1868.0969 10364.3062 6857.8095 90.5253 -67765.3597 -628.8816 0.0000 0.0000 21890.9181 -27322.5854 309.3994 -49213.5034 -27145.7101 310.1855 31.2594 76.2965 312694.0936 -39.6899 -39.6146 PRESSURE: 46383500 191.219 550.781 -209.425 550.781 -367.785 153.243 -209.425 153.243 -305.909 GPRESSURE: 46383500 224.349 457.617 -84.1842 622.419 -413.773 -159.952 -168.301 215.967 -259.389 PRESSAVG: 46383500 66.3653 -137.364 22.8629 -137.364 -78.8619 4.75895 22.8629 4.75895 22.0486 GPRESSAVG: 46383500 65.231 -135.218 22.5978 -137.41 -78.0392 3.55905 21.5889 5.15699 21.433 TIMING: 46383500 CPU: 33201.1, 0.00838698/step Wall: 33201.1, 0.00838698/step, 8.42542 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46383500 1848.3913 10224.1571 6850.6801 76.5662 -67765.0617 -547.2387 0.0000 0.0000 21800.7377 -27511.7680 308.1248 -49312.5057 -27331.9913 309.7808 -160.8246 -149.6045 312508.6694 3.1840 2.8749 LDB: ============= START OF LOAD BALANCING ============== 33206.5 LDB: ============== END OF LOAD BALANCING =============== 33206.5 LDB: =============== DONE WITH MIGRATION ================ 33206.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33206.8 LDB: Largest compute 103 load 0.041323 is 13.8% of average load 0.299848 LDB: Average compute 0.010223 is 3.4% of average load 0.299848 LDB: TIME 33206.8 LOAD: AVG 0.299848 MAX 0.323406 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 33206.8 LOAD: AVG 0.299848 MAX 0.323406 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 33206.8 LOAD: AVG 0.299848 MAX 0.316021 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 33206.8 LDB: =============== DONE WITH MIGRATION ================ 33206.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46384000 -286.601 243.613 -127.684 243.613 -402.546 80.2523 -127.684 80.2523 -180.258 GPRESSURE: 46384000 -390.341 264.572 -75.548 311.165 -307.742 33.782 -51.7155 157.425 -133.2 PRESSAVG: 46384000 -3.30951 -33.4032 22.0264 -33.4032 -20.6357 -10.338 22.0264 -10.338 -13.7516 GPRESSAVG: 46384000 -2.89764 -35.6541 22.3864 -31.8143 -20.2703 -9.23668 22.5717 -10.5162 -15.5756 TIMING: 46384000 CPU: 33205.4, 0.00842359/step Wall: 33205.4, 0.00842359/step, 8.46103 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46384000 1836.7131 10290.8554 6859.5584 92.9416 -67708.6901 -574.7456 0.0000 0.0000 21773.6957 -27429.6716 307.7426 -49203.3673 -27259.3351 309.2440 -289.8016 -277.0943 311752.2087 -12.5656 -12.9145 PRESSURE: 46384500 -698.617 69.3966 69.7593 69.3966 -601.022 -189.499 69.7593 -189.499 -71.9523 GPRESSURE: 46384500 -812.214 228.156 125.998 -29.9665 -469.85 -62.8972 361.53 -175.337 -10.8132 PRESSAVG: 46384500 12.278 -65.2449 33.7719 -65.2449 -42.3921 8.19166 33.7719 8.19166 -15.8294 GPRESSAVG: 46384500 10.2666 -66.148 33.7565 -66.8404 -38.6457 8.11428 33.5017 9.25902 -15.2306 TIMING: 46384500 CPU: 33209.6, 0.00843892/step Wall: 33209.6, 0.00843892/step, 8.47526 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46384500 1895.6844 10225.6455 6871.8746 82.9667 -68131.5682 -484.6410 0.0000 0.0000 21946.2629 -27593.7750 310.1816 -49540.0380 -27433.0079 308.2616 -457.1974 -430.9590 311352.9943 -15.3145 -14.5366 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: 46385000 -496.432 91.7892 -37.2431 91.7892 12.5578 -31.3769 -37.2431 -31.3769 71.828 GPRESSURE: 46385000 -374.079 11.2 127.464 100.545 -43.694 121.781 17.843 -65.8686 106.79 PRESSAVG: 46385000 47.1887 -12.099 12.5268 -12.099 -19.5603 7.56104 12.5268 7.56104 21.2167 GPRESSAVG: 46385000 48.5559 -12.6606 12.6183 -11.0225 -21.7007 7.34243 12.5142 8.79966 22.2553 TIMING: 46385000 CPU: 33213.8, 0.00841282/step Wall: 33213.8, 0.00841282/step, 8.44787 hours remaining, 3875.109375 MB of memory 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 1895.2195 10428.9819 6908.5935 83.6728 -67973.0698 -541.7355 0.0000 0.0000 22012.9095 -27185.4282 311.1236 -49198.3377 -27020.0541 310.3369 -137.3488 -103.6611 311358.8107 16.2817 16.3702 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46385000 PRESSURE: 46385500 -223.691 -274.276 188.227 -274.276 -97.0231 216.346 188.227 216.346 320.825 GPRESSURE: 46385500 -121.102 -257.554 -98.8857 -117.063 -89.0497 59.854 230.191 110.539 271.468 PRESSAVG: 46385500 -2.60886 -105.996 11.8491 -105.996 -30.4168 19.0889 11.8491 19.0889 11.7374 GPRESSAVG: 46385500 -3.63614 -105.98 11.2832 -104.403 -29.8624 19.6746 9.30378 20.5408 10.5615 TIMING: 46385500 CPU: 33218, 0.00843225/step Wall: 33218, 0.00843225/step, 8.46621 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46385500 1795.6030 10385.0835 6893.7935 82.7804 -67897.6615 -589.7413 0.0000 0.0000 22228.0887 -27102.0538 314.1649 -49330.1425 -26917.2718 312.7550 0.0370 20.4387 311419.2580 -7.0961 -7.6457 LDB: ============= START OF LOAD BALANCING ============== 33220 LDB: ============== END OF LOAD BALANCING =============== 33220 LDB: =============== DONE WITH MIGRATION ================ 33220 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33220.3 LDB: Largest compute 140 load 0.041419 is 13.8% of average load 0.300232 LDB: Average compute 0.010230 is 3.4% of average load 0.300232 LDB: TIME 33220.3 LOAD: AVG 0.300232 MAX 0.324983 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 33220.3 LOAD: AVG 0.300232 MAX 0.324983 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 33220.3 LOAD: AVG 0.300232 MAX 0.316734 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 33220.3 LDB: =============== DONE WITH MIGRATION ================ 33220.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46386000 185.77 4.07036 343.246 4.07036 390.738 -74.5954 343.246 -74.5954 -139.028 GPRESSURE: 46386000 54.9001 -174.645 420.392 -38.6002 302.04 -226.411 391.059 96.8113 85.426 PRESSAVG: 46386000 -101.081 -34.5317 12.7048 -34.5317 32.9519 -63.417 12.7048 -63.417 -23.0096 GPRESSAVG: 46386000 -102.074 -32.2621 10.9929 -37.2006 34.5984 -65.1502 12.4558 -63.4151 -23.2835 TIMING: 46386000 CPU: 33222.2, 0.00842517/step Wall: 33222.2, 0.00842517/step, 8.45793 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46386000 1863.6794 10401.0699 6850.4672 92.6296 -67814.8837 -544.5309 0.0000 0.0000 21887.7848 -27263.7837 309.3551 -49151.5685 -27097.9796 311.0611 145.8265 147.4553 311007.6477 -30.3794 -30.2530 PRESSURE: 46386500 -128.42 -72.0126 27.8555 -72.0126 388.48 -195.3 27.8555 -195.3 -633.574 GPRESSURE: 46386500 -146.002 8.87994 46.5749 -165.099 339.545 -266.025 120.902 -51.1347 -516.159 PRESSAVG: 46386500 -52.8446 -29.218 25.188 -29.218 87.6502 50.541 25.188 50.541 -8.83748 GPRESSAVG: 46386500 -50.228 -28.8908 25.1606 -30.1571 87.8193 49.3782 24.2699 52.6714 -9.59408 TIMING: 46386500 CPU: 33226.4, 0.00844992/step Wall: 33226.4, 0.00844992/step, 8.48161 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46386500 1870.4823 10404.7924 6816.5728 100.2607 -67867.9695 -489.6272 0.0000 0.0000 22245.3653 -26920.1233 314.4091 -49165.4886 -26743.1400 311.1807 -124.5045 -107.5388 311387.0267 8.6560 9.3324 PRESSURE: 46387000 -213.594 268.067 121.125 268.067 193.879 107.555 121.125 107.555 -363.778 GPRESSURE: 46387000 -319.141 49.2163 23.2028 194.882 186.635 52.7234 208.22 47.0337 -244.828 PRESSAVG: 46387000 -2.01539 -40.3141 107.589 -40.3141 -9.4383 5.65495 107.589 5.65495 13.0325 GPRESSAVG: 46387000 -0.794262 -40.663 107.862 -39.6297 -8.46112 7.07185 108.181 4.72729 12.6174 TIMING: 46387000 CPU: 33230.7, 0.00843511/step Wall: 33230.7, 0.00843511/step, 8.46557 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46387000 1909.1920 10466.5113 6811.9701 84.1219 -68024.4051 -468.2068 0.0000 0.0000 21898.9754 -27321.8412 309.5133 -49220.8166 -27157.9372 310.8767 -127.8312 -125.7777 311132.4400 0.5263 1.1207 LDB: ============= START OF LOAD BALANCING ============== 33233.5 LDB: ============== END OF LOAD BALANCING =============== 33233.5 LDB: =============== DONE WITH MIGRATION ================ 33233.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33233.8 LDB: Largest compute 2942 load 0.042290 is 14.1% of average load 0.299531 LDB: Average compute 0.010215 is 3.4% of average load 0.299531 LDB: TIME 33233.8 LOAD: AVG 0.299531 MAX 0.327223 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 33233.8 LOAD: AVG 0.299531 MAX 0.327223 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 33233.8 LOAD: AVG 0.299531 MAX 0.315984 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 33233.8 LDB: =============== DONE WITH MIGRATION ================ 33233.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46387500 -172.574 1.5206 -1.30208 1.5206 177.848 -33.5865 -1.30208 -33.5865 -231.804 GPRESSURE: 46387500 -278.739 109.387 74.3628 67.1511 238.081 61.0727 -142.876 95.5096 -76.724 PRESSAVG: 46387500 21.9427 49.0177 41.1148 49.0177 -24.5363 21.9539 41.1148 21.9539 21.1378 GPRESSAVG: 46387500 20.5371 53.9885 40.2523 49.9404 -22.944 23.4223 42.6637 20.5114 23.1987 TIMING: 46387500 CPU: 33234.9, 0.00851951/step Wall: 33234.9, 0.00851951/step, 8.54909 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46387500 1883.4597 10355.9314 6842.4612 71.2975 -67946.6815 -519.4105 0.0000 0.0000 21807.1952 -27505.7469 308.2161 -49312.9422 -27343.5768 309.1937 -75.5099 -39.1273 311208.6133 6.1814 6.9306 PRESSURE: 46388000 601.651 -103.898 158.465 -103.898 289.8 245.688 158.465 245.688 -61.3508 GPRESSURE: 46388000 472.196 80.5294 172.291 -44.529 503.514 362.114 159.376 245.57 -22.6217 PRESSAVG: 46388000 52.0892 6.9048 53.7134 6.9048 21.0659 -52.8564 53.7134 -52.8564 15.8467 GPRESSAVG: 46388000 52.6728 5.79479 54.1171 8.02504 21.2185 -51.9322 52.6188 -53.1836 16.4997 TIMING: 46388000 CPU: 33239.2, 0.00851186/step Wall: 33239.2, 0.00851186/step, 8.54023 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46388000 1869.6788 10416.1560 6853.0817 81.9120 -67777.1481 -508.3863 0.0000 0.0000 21749.0206 -27315.6853 307.3939 -49064.7059 -27149.3752 309.3269 276.6999 317.6962 311718.0070 29.6672 30.1303 PRESSURE: 46388500 -162.389 -261.933 -140.937 -261.933 -55.8838 -83.2215 -140.937 -83.2215 -282.844 GPRESSURE: 46388500 -106.272 -97.3638 11.3921 -161.439 -10.4085 -175.108 -198.815 -89.9085 -314.684 PRESSAVG: 46388500 36.1279 10.2747 64.6968 10.2747 4.96681 -1.48841 64.6968 -1.48841 -18.4388 GPRESSAVG: 46388500 37.2012 11.0809 63.3963 9.21147 6.45567 -0.677642 66.3747 0.481692 -19.1222 TIMING: 46388500 CPU: 33243.4, 0.00847041/step Wall: 33243.4, 0.00847041/step, 8.49747 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46388500 1863.7024 10300.3799 6859.1248 81.8540 -67704.6716 -719.3105 0.0000 0.0000 22235.8347 -27083.0864 314.2743 -49318.9211 -26895.1585 310.8451 -167.0388 -143.7880 310840.6890 7.5520 8.1782 LDB: ============= START OF LOAD BALANCING ============== 33247.1 LDB: ============== END OF LOAD BALANCING =============== 33247.1 LDB: =============== DONE WITH MIGRATION ================ 33247.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33247.4 LDB: Largest compute 140 load 0.041134 is 13.7% of average load 0.300243 LDB: Average compute 0.010225 is 3.4% of average load 0.300243 LDB: TIME 33247.4 LOAD: AVG 0.300243 MAX 0.325771 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 33247.4 LOAD: AVG 0.300243 MAX 0.325771 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 33247.4 LOAD: AVG 0.300243 MAX 0.316188 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 33247.4 LDB: =============== DONE WITH MIGRATION ================ 33247.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46389000 -145.057 351.427 -310.503 351.427 394.963 -43.436 -310.503 -43.436 -10.1953 GPRESSURE: 46389000 -104.409 260.554 -204.695 292.754 414.556 -50.4985 -181.443 81.1178 20.9783 PRESSAVG: 46389000 -73.7448 41.5672 115.504 41.5672 -8.08847 -25.5909 115.504 -25.5909 -9.73353 GPRESSAVG: 46389000 -71.2871 39.4716 116.542 45.1275 -8.07659 -24.6357 114.092 -24.2052 -9.54895 TIMING: 46389000 CPU: 33247.6, 0.0084481/step Wall: 33247.6, 0.0084481/step, 8.47391 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46389000 1834.5909 10484.2047 6833.5263 74.0991 -67633.1484 -608.4167 0.0000 0.0000 21881.9725 -27133.1717 309.2730 -49015.1441 -26954.8662 311.1947 79.9036 110.3752 310194.3114 -30.5223 -29.6375 PRESSURE: 46389500 579.055 430.592 155.325 430.592 -37.3382 83.231 155.325 83.231 -1078.24 GPRESSURE: 46389500 471.347 456.485 148.728 519.184 -29.8683 10.0416 365.958 197.345 -952.344 PRESSAVG: 46389500 11.8737 99.9035 65.6689 99.9035 -26.6919 21.2878 65.6689 21.2878 22.302 GPRESSAVG: 46389500 9.62306 100.424 68.6368 98.7423 -26.8164 20.3561 64.3278 21.0775 22.357 TIMING: 46389500 CPU: 33251.8, 0.00844129/step Wall: 33251.8, 0.00844129/step, 8.46591 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46389500 1876.1808 10412.2093 6886.8898 88.6610 -67776.0396 -667.4269 0.0000 0.0000 22154.2370 -27025.2885 313.1211 -49179.5255 -26848.3063 311.5083 -178.8394 -170.2887 311412.6663 2.4946 1.7212 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: 46390000 -552.253 -336.547 -58.0179 -336.547 56.1995 -307.636 -58.0179 -307.636 -8.33556 GPRESSURE: 46390000 -401.732 -253.238 80.3009 -223.93 89.5109 -213.189 -113.382 -149.976 -37.0562 PRESSAVG: 46390000 -5.29005 39.9924 14.5421 39.9924 -5.45146 -20.1608 14.5421 -20.1608 -48.391 GPRESSAVG: 46390000 -4.0999 39.9163 15.1403 38.8234 -5.54609 -21.5283 14.28 -20.8017 -48.8113 TIMING: 46390000 CPU: 33256, 0.00839082/step Wall: 33256, 0.00839082/step, 8.41413 hours remaining, 3875.109375 MB of memory 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 1842.2322 10451.3255 6840.4509 87.8019 -67622.5349 -669.1473 0.0000 0.0000 21976.5509 -27093.3209 310.6097 -49069.8718 -26920.5055 311.4788 -168.1297 -116.4257 312524.5040 -19.7108 -19.4858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46390000 LDB: ============= START OF LOAD BALANCING ============== 33260.5 LDB: ============== END OF LOAD BALANCING =============== 33260.5 LDB: =============== DONE WITH MIGRATION ================ 33260.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33260.9 LDB: Largest compute 1378 load 0.040995 is 13.7% of average load 0.298818 LDB: Average compute 0.010218 is 3.4% of average load 0.298818 LDB: TIME 33260.9 LOAD: AVG 0.298818 MAX 0.327255 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 33260.9 LOAD: AVG 0.298818 MAX 0.327255 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 33260.9 LOAD: AVG 0.298818 MAX 0.314787 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 33260.9 LDB: =============== DONE WITH MIGRATION ================ 33260.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46390500 64.0281 107.191 2.05337 107.191 189.104 -5.31558 2.05337 -5.31558 65.2847 GPRESSURE: 46390500 281.261 189.31 236.456 123.895 144.258 -26.003 72.9811 -110.516 -42.7218 PRESSAVG: 46390500 56.1315 73.9867 18.2582 73.9867 -38.7014 -17.8079 18.2582 -17.8079 24.0342 GPRESSAVG: 46390500 56.796 73.3854 17.7224 75.1976 -39.5056 -19.3123 19.0723 -17.3799 24.3446 TIMING: 46390500 CPU: 33260.3, 0.00843675/step Wall: 33260.3, 0.00843675/step, 8.45901 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46390500 1855.3456 10421.6519 6880.2325 92.3268 -67711.2167 -654.8125 0.0000 0.0000 22048.8532 -27067.6192 311.6316 -49116.4724 -26897.7816 311.4539 106.1390 127.5990 310610.5089 13.8214 13.8783 PRESSURE: 46391000 624.634 300.998 187.957 300.998 99.2404 161.561 187.957 161.561 -713.259 GPRESSURE: 46391000 618.392 457.748 89.2603 278.745 95.9911 93.2488 64.8885 267.773 -667.594 PRESSAVG: 46391000 -21.935 5.5161 65.0098 5.5161 -9.04597 15.7134 65.0098 15.7134 16.0627 GPRESSAVG: 46391000 -24.3397 4.05464 62.7502 7.29933 -10.2471 17.4816 63.2954 16.2451 16.2335 TIMING: 46391000 CPU: 33264.5, 0.00840565/step Wall: 33264.5, 0.00840565/step, 8.42667 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46391000 1873.7494 10221.6314 6860.8158 97.9738 -67792.9249 -481.5371 0.0000 0.0000 21862.8947 -27357.3969 309.0033 -49220.2916 -27187.1785 310.2704 3.5384 15.5963 311427.9587 -4.9728 -6.1178 PRESSURE: 46391500 253.018 -81.1312 -49.9474 -81.1312 116.639 121.575 -49.9474 121.575 -4.37251 GPRESSURE: 46391500 160.704 -121.027 -116.664 -269.595 227.059 106.063 -116.01 124.676 -11.0686 PRESSAVG: 46391500 13.9568 28.3075 -8.23999 28.3075 -74.4202 -36.4502 -8.23999 -36.4502 -27.0475 GPRESSAVG: 46391500 15.1789 28.8756 -7.91592 27.7669 -72.68 -35.6387 -9.30389 -35.8562 -26.0705 TIMING: 46391500 CPU: 33268.7, 0.00840131/step Wall: 33268.7, 0.00840131/step, 8.42114 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46391500 1801.4401 10257.6158 6828.1216 83.5604 -67982.1708 -504.5852 0.0000 0.0000 21867.1987 -27648.8192 309.0642 -49516.0179 -27472.2069 309.2923 121.7618 125.5646 310989.0453 -29.1703 -27.8572 LDB: ============= START OF LOAD BALANCING ============== 33274 LDB: ============== END OF LOAD BALANCING =============== 33274 LDB: =============== DONE WITH MIGRATION ================ 33274 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33274.3 LDB: Largest compute 98 load 0.042834 is 14.3% of average load 0.299629 LDB: Average compute 0.010226 is 3.4% of average load 0.299629 LDB: TIME 33274.4 LOAD: AVG 0.299629 MAX 0.326163 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 33274.4 LOAD: AVG 0.299629 MAX 0.326163 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 33274.4 LOAD: AVG 0.299629 MAX 0.315328 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 33274.4 LDB: =============== DONE WITH MIGRATION ================ 33274.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46392000 762.1 -235.8 2.02086 -235.8 -186.719 -106.891 2.02086 -106.891 -165.148 GPRESSURE: 46392000 753.456 6.25727 111.388 -331.429 -239.712 -216.536 -36.1176 -28.5864 -75.1606 PRESSAVG: 46392000 100.132 29.4533 -6.6736 29.4533 -69.8887 40.7266 -6.6736 40.7266 -4.03353 GPRESSAVG: 46392000 100.113 29.3405 -5.57517 30.13 -70.139 41.1202 -5.64902 42.3436 -3.9615 TIMING: 46392000 CPU: 33272.9, 0.00847154/step Wall: 33272.9, 0.00847154/step, 8.49036 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46392000 1807.4117 10342.4886 6791.9671 85.1310 -67977.8575 -466.4097 0.0000 0.0000 21863.2224 -27554.0464 309.0080 -49417.2688 -27388.7949 307.7365 136.7445 146.1943 310862.5199 8.7366 8.6709 PRESSURE: 46392500 232.658 -135.764 9.04711 -135.764 112.287 -366.774 9.04711 -366.774 -340.888 GPRESSURE: 46392500 197.913 -230.778 35.5188 70.5969 115.901 -295.148 38.8994 -174.191 -238.849 PRESSAVG: 46392500 77.6925 5.73583 -16.6126 5.73583 -52.7437 35.5612 -16.6126 35.5612 10.1263 GPRESSAVG: 46392500 77.2736 6.26906 -15.8644 6.0381 -53.6679 34.6006 -18.1079 36.5042 8.89211 TIMING: 46392500 CPU: 33277.1, 0.00836765/step Wall: 33277.1, 0.00836765/step, 8.38508 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46392500 1888.5264 10363.9057 6879.0675 103.3233 -67705.4171 -667.6687 0.0000 0.0000 21852.2004 -27286.0625 308.8522 -49138.2629 -27108.0770 310.1323 1.3521 24.9883 309870.0601 11.6917 10.8326 PRESSURE: 46393000 -13.7452 34.6326 -134.986 34.6326 51.8474 -283.389 -134.986 -283.389 225.277 GPRESSURE: 46393000 12.631 49.5437 -66.3487 -6.29661 92.1942 -215.214 -158.72 -373.574 189.244 PRESSAVG: 46393000 -15.2151 27.0692 -55.0948 27.0692 50.9012 18.5661 -55.0948 18.5661 12.3003 GPRESSAVG: 46393000 -16.8626 29.2536 -54.2342 29.4074 52.049 18.796 -55.3031 17.1713 12.8735 TIMING: 46393000 CPU: 33281.3, 0.00837663/step Wall: 33281.3, 0.00837663/step, 8.39292 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46393000 1854.8337 10318.3807 6868.1013 74.8827 -67945.3819 -469.5836 0.0000 0.0000 22063.8173 -27234.9498 311.8431 -49298.7672 -27060.8953 310.2687 87.7931 98.0230 311514.3213 15.9955 16.0200 PRESSURE: 46393500 -471.208 241.605 159.656 241.605 -496.029 345.785 159.656 345.785 -605.332 GPRESSURE: 46393500 -363.044 24.5429 130.462 174.543 -505.49 163.679 74.8998 367.148 -579.862 PRESSAVG: 46393500 19.4979 77.437 -7.31702 77.437 41.2737 -24.8278 -7.31702 -24.8278 -0.448347 GPRESSAVG: 46393500 19.1629 75.9646 -7.06031 75.6381 40.5068 -25.3917 -8.78655 -23.1284 -0.896378 TIMING: 46393500 CPU: 33285.5, 0.00841698/step Wall: 33285.5, 0.00841698/step, 8.43218 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46393500 1889.7751 10369.4250 6852.3159 105.3701 -67771.5720 -606.3889 0.0000 0.0000 21732.3602 -27428.7147 307.1584 -49161.0749 -27264.6803 309.4012 -524.1896 -482.7989 311854.9272 20.1077 19.5911 LDB: ============= START OF LOAD BALANCING ============== 33287.5 LDB: ============== END OF LOAD BALANCING =============== 33287.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 33287.5 LDB: ============= START OF LOAD BALANCING ============== 33287.8 LDB: Largest compute 98 load 0.043951 is 14.7% of average load 0.298961 LDB: Average compute 0.010188 is 3.4% of average load 0.298961 LDB: TIME 33287.8 LOAD: AVG 0.298961 MAX 0.323352 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 33287.8 LOAD: AVG 0.298961 MAX 0.323352 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 33287.8 LOAD: AVG 0.298961 MAX 0.315339 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 33287.8 LDB: =============== DONE WITH MIGRATION ================ 33287.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46394000 124.664 -35.8184 -125.113 -35.8184 -200.132 109.139 -125.113 109.139 229.136 GPRESSURE: 46394000 150.104 -7.66402 -133.695 -135.206 -195.307 42.9279 -178.703 245.228 278.6 PRESSAVG: 46394000 -15.5161 7.22061 -15.4729 7.22061 14.9644 10.9402 -15.4729 10.9402 10.7956 GPRESSAVG: 46394000 -17.0918 9.60638 -15.6311 7.36121 15.6269 11.4287 -14.6295 10.5889 12.5145 TIMING: 46394000 CPU: 33289.7, 0.00844227/step Wall: 33289.7, 0.00844227/step, 8.45634 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46394000 1840.7644 10187.9979 6801.7265 72.2623 -67809.4105 -513.7068 0.0000 0.0000 22049.1152 -27371.2510 311.6353 -49420.3663 -27190.1657 309.4445 51.2229 77.7989 312226.0616 3.4146 3.6832 PRESSURE: 46394500 30.5292 -160.919 -81.8758 -160.919 498.725 -596.132 -81.8758 -596.132 -157.094 GPRESSURE: 46394500 73.4623 -9.78038 -38.3357 -392.106 466.525 -552.755 -108.044 -456.677 -100.074 PRESSAVG: 46394500 -4.20263 50.2046 -29.3364 50.2046 -2.31089 -29.0276 -29.3364 -29.0276 -3.8012 GPRESSAVG: 46394500 -5.23883 49.2544 -28.6718 50.4097 -2.54332 -30.4439 -30.4837 -28.9027 -2.76306 TIMING: 46394500 CPU: 33293.9, 0.00841487/step Wall: 33293.9, 0.00841487/step, 8.42772 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46394500 1874.5877 10247.7567 6822.0051 79.6629 -67881.8570 -260.3851 0.0000 0.0000 21910.8372 -27207.3926 309.6809 -49118.2298 -27027.7416 309.9181 124.0533 146.6375 312412.0881 -3.4382 -3.5151 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: 46395000 58.258 31.8082 -245.722 31.8082 312.691 125.379 -245.722 125.379 -16.3036 GPRESSURE: 46395000 145.062 11.5705 -19.0194 11.5335 334.114 95.7963 -332.734 75.8755 -136.453 PRESSAVG: 46395000 -8.03375 68.2365 39.9555 68.2365 23.6508 -20.5788 39.9555 -20.5788 33.054 GPRESSAVG: 46395000 -7.7534 68.7316 40.9211 70.2865 23.7954 -19.2982 38.7663 -21.2173 33.5751 TIMING: 46395000 CPU: 33298.1, 0.00836752/step Wall: 33298.1, 0.00836752/step, 8.37914 hours remaining, 3875.109375 MB of memory 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 1909.1267 10378.3427 6862.8589 88.6705 -67816.7941 -363.4355 0.0000 0.0000 21910.7758 -27030.4551 309.6801 -48941.2309 -26856.3460 311.3450 118.2153 114.2409 312633.0791 16.2237 16.5390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46395000 LDB: ============= START OF LOAD BALANCING ============== 33301 LDB: ============== END OF LOAD BALANCING =============== 33301 LDB: =============== DONE WITH MIGRATION ================ 33301 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33301.3 LDB: Largest compute 98 load 0.041307 is 13.9% of average load 0.297643 LDB: Average compute 0.010175 is 3.4% of average load 0.297643 LDB: TIME 33301.3 LOAD: AVG 0.297643 MAX 0.322701 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 33301.3 LOAD: AVG 0.297643 MAX 0.322701 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 33301.3 LOAD: AVG 0.297643 MAX 0.313821 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 33301.3 LDB: =============== DONE WITH MIGRATION ================ 33301.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46395500 693.903 -108.313 -406.002 -108.313 392.46 52.6724 -406.002 52.6724 471.898 GPRESSURE: 46395500 582.5 -79.988 -205.367 -35.9632 531.981 54.1402 -473.454 -52.8557 440.289 PRESSAVG: 46395500 33.5747 -21.5749 15.0736 -21.5749 -9.55353 19.9738 15.0736 19.9738 -11.3625 GPRESSAVG: 46395500 35.2035 -18.9734 14.6412 -24.6951 -9.14625 20.9072 17.0539 20.6648 -10.3706 TIMING: 46395500 CPU: 33302.4, 0.00853098/step Wall: 33302.4, 0.00853098/step, 8.54165 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46395500 1854.8973 10359.1542 6865.5176 83.4060 -67908.9474 -559.5069 0.0000 0.0000 21952.8160 -27352.6632 310.2743 -49305.4793 -27185.9583 310.2517 519.4207 518.2567 311733.3751 4.2195 5.2289 PRESSURE: 46396000 -231.648 66.4385 194.001 66.4385 146.943 33.3964 194.001 33.3964 -172.723 GPRESSURE: 46396000 -236.924 -18.5669 133.38 61.1723 79.6678 83.7277 190.536 -90.5903 -69.6645 PRESSAVG: 46396000 32.4263 42.9772 6.07585 42.9772 -46.51 35.5892 6.07585 35.5892 7.0231 GPRESSAVG: 46396000 32.9383 41.6919 5.52368 44.4385 -46.9435 36.959 6.05815 35.6388 6.97574 TIMING: 46396000 CPU: 33306.5, 0.00837303/step Wall: 33306.5, 0.00837303/step, 8.38233 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46396000 1865.6700 10362.4924 6845.3065 79.8988 -67771.6835 -619.1158 0.0000 0.0000 21985.2603 -27252.1713 310.7328 -49237.4316 -27081.8540 310.4439 -85.8094 -75.6403 311138.9517 -2.3535 -2.3431 PRESSURE: 46396500 -220.845 673.019 249.09 673.019 397.951 448.072 249.09 448.072 4.06124 GPRESSURE: 46396500 -32.9046 758.114 204.036 583.81 232.475 426.335 229.106 444.521 -48.3252 PRESSAVG: 46396500 4.37717 20.155 -2.46026 20.155 -59.5032 27.3306 -2.46026 27.3306 6.6435 GPRESSAVG: 46396500 4.76546 20.0289 -2.53979 19.3435 -59.2252 27.2346 -3.93434 25.9579 6.29638 TIMING: 46396500 CPU: 33310.8, 0.00842259/step Wall: 33310.8, 0.00842259/step, 8.43078 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46396500 1863.4699 10387.0810 6839.1132 82.2792 -68009.1310 -641.5695 0.0000 0.0000 22044.4779 -27434.2793 311.5698 -49478.7572 -27261.3394 309.9345 60.3890 50.4151 310893.8520 -16.1609 -16.0545 LDB: ============= START OF LOAD BALANCING ============== 33314.4 LDB: ============== END OF LOAD BALANCING =============== 33314.4 LDB: =============== DONE WITH MIGRATION ================ 33314.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33314.7 LDB: Largest compute 98 load 0.043522 is 14.5% of average load 0.299212 LDB: Average compute 0.010253 is 3.4% of average load 0.299212 LDB: TIME 33314.7 LOAD: AVG 0.299212 MAX 0.329082 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 33314.7 LOAD: AVG 0.299212 MAX 0.329082 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 33314.8 LOAD: AVG 0.299212 MAX 0.315636 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 33314.8 LDB: =============== DONE WITH MIGRATION ================ 33314.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46397000 369.208 17.7933 192.223 17.7933 578.842 -245.304 192.223 -245.304 -124.889 GPRESSURE: 46397000 447.409 -151.737 83.2613 153.685 683.795 -122.806 147.345 -188.243 -299.988 PRESSAVG: 46397000 22.1191 -6.27549 -57.2977 -6.27549 -9.06964 -24.0848 -57.2977 -24.0848 16.9695 GPRESSAVG: 46397000 21.4964 -6.40817 -57.614 -8.2237 -9.80628 -23.4046 -57.7326 -21.7357 17.0846 TIMING: 46397000 CPU: 33315, 0.0084241/step Wall: 33315, 0.0084241/step, 8.43112 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46397000 1879.5080 10291.3799 6781.5811 79.1703 -68110.7722 -442.5439 0.0000 0.0000 21987.5014 -27534.1755 310.7645 -49521.6768 -27358.9746 309.4644 274.3869 277.0721 310168.4708 10.0063 9.5916 PRESSURE: 46397500 294.53 270.97 357.766 270.97 -1037.48 -158.435 357.766 -158.435 1410.36 GPRESSURE: 46397500 349.81 225.19 174.342 220.334 -828.412 -248.24 339.349 -34.3558 1218.87 PRESSAVG: 46397500 37.0339 -56.1305 4.26832 -56.1305 4.1033 48.6755 4.26832 48.6755 6.03833 GPRESSAVG: 46397500 35.9531 -53.9214 4.89541 -54.8206 2.76656 48.7841 4.3675 47.4598 7.54083 TIMING: 46397500 CPU: 33319.2, 0.00839414/step Wall: 33319.2, 0.00839414/step, 8.39997 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46397500 1822.1783 10362.9787 6823.2566 97.7080 -67821.8237 -681.1909 0.0000 0.0000 21977.6768 -27419.2161 310.6256 -49396.8929 -27243.3567 310.1653 222.4710 246.7552 311607.0110 15.7252 15.4202 PRESSURE: 46398000 404.272 -323.525 -355.711 -323.525 490.737 94.3525 -355.711 94.3525 464.887 GPRESSURE: 46398000 430.457 -292.41 -426.729 -216.978 620.703 62.7023 -310.629 86.6162 438.706 PRESSAVG: 46398000 5.38698 -24.6071 17.0429 -24.6071 -9.85678 -58.7832 17.0429 -58.7832 -16.7202 GPRESSAVG: 46398000 4.5329 -24.3766 16.808 -26.4901 -11.3959 -58.6242 15.2947 -57.0424 -17.8229 TIMING: 46398000 CPU: 33323.4, 0.00841705/step Wall: 33323.4, 0.00841705/step, 8.42172 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46398000 1877.2755 10287.7258 6837.2329 80.9252 -67796.0024 -590.2693 0.0000 0.0000 22081.3832 -27221.7291 312.0914 -49303.1122 -27047.8039 310.8310 453.2986 496.6220 309227.9135 -7.0633 -8.2286 LDB: ============= START OF LOAD BALANCING ============== 33327.9 LDB: ============== END OF LOAD BALANCING =============== 33327.9 LDB: =============== DONE WITH MIGRATION ================ 33327.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33328.2 LDB: Largest compute 98 load 0.044283 is 14.8% of average load 0.299072 LDB: Average compute 0.010210 is 3.4% of average load 0.299072 LDB: TIME 33328.2 LOAD: AVG 0.299072 MAX 0.325061 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 33328.2 LOAD: AVG 0.299072 MAX 0.325061 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 33328.2 LOAD: AVG 0.299072 MAX 0.315383 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 33328.2 LDB: =============== DONE WITH MIGRATION ================ 33328.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46398500 -150.384 299.842 -48.5621 299.842 -73.8846 22.4488 -48.5621 22.4488 -124.562 GPRESSURE: 46398500 -318.572 373.175 12.2831 258.867 70.7092 -15.258 -40.4094 54.8141 -61.6906 PRESSAVG: 46398500 -8.74121 -7.09648 0.61341 -7.09648 19.4092 7.1334 0.61341 7.1334 29.3027 GPRESSAVG: 46398500 -8.05428 -8.03505 0.637707 -3.2144 20.9855 6.95678 0.838999 6.77587 30.1659 TIMING: 46398500 CPU: 33327.6, 0.00845633/step Wall: 33327.6, 0.00845633/step, 8.45985 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46398500 1929.9542 10394.8562 6805.4544 73.4658 -67709.3447 -657.0794 0.0000 0.0000 21853.6289 -27309.0645 308.8724 -49162.6935 -27151.0190 310.3338 -116.2768 -103.1846 311205.6024 13.3236 14.3657 PRESSURE: 46399000 -26.8244 -201.914 -433.497 -201.914 -154.515 -0.696362 -433.497 -0.696361 320.178 GPRESSURE: 46399000 56.7832 -12.7579 -446.963 -206.213 -41.0493 -48.1134 -249.664 -143.917 182.533 PRESSAVG: 46399000 -7.32661 -3.32085 14.573 -3.32085 59.9925 38.9448 14.573 38.9448 28.9744 GPRESSAVG: 46399000 -6.68061 -2.71039 14.4535 -4.62988 58.769 39.8902 16.2843 38.3309 29.2839 TIMING: 46399000 CPU: 33331.8, 0.00839969/step Wall: 33331.8, 0.00839969/step, 8.40202 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46399000 1914.5729 10271.3804 6802.3668 93.8524 -68028.3620 -427.7885 0.0000 0.0000 21996.9957 -27376.9823 310.8987 -49373.9780 -27204.3339 309.9300 46.2795 66.0890 311942.2139 27.2134 27.1241 PRESSURE: 46399500 -305.75 5.59054 529.869 5.59054 42.9548 6.41983 529.869 6.41983 421.156 GPRESSURE: 46399500 -340.508 -88.5111 272.817 24.899 106.735 -39.9804 372.965 67.283 413.281 PRESSAVG: 46399500 -27.4527 16.9705 -3.34025 16.9705 -6.13577 -30.141 -3.34025 -30.141 0.380364 GPRESSAVG: 46399500 -26.6616 16.7066 -2.67563 16.0159 -4.71721 -29.9338 -4.44066 -30.8222 -0.0645131 TIMING: 46399500 CPU: 33336, 0.00837977/step Wall: 33336, 0.00837977/step, 8.38093 hours remaining, 3875.109375 MB of memory in use. ENERGY: 46399500 1851.1879 10441.4271 6857.7527 78.9322 -67875.4165 -612.5164 0.0000 0.0000 21792.7008 -27465.9320 308.0112 -49258.6328 -27296.5303 311.0210 52.7871 59.8359 310773.4826 -11.0694 -10.4811 LDB: ============= START OF LOAD BALANCING ============== 33341.3 LDB: ============== END OF LOAD BALANCING =============== 33341.3 LDB: =============== DONE WITH MIGRATION ================ 33341.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33341.7 LDB: Largest compute 89 load 0.042400 is 14.1% of average load 0.299759 LDB: Average compute 0.010218 is 3.4% of average load 0.299759 LDB: TIME 33341.7 LOAD: AVG 0.299759 MAX 0.325595 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.11 MB LDB: TIME 33341.7 LOAD: AVG 0.299759 MAX 0.325595 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: TIME 33341.7 LOAD: AVG 0.299759 MAX 0.316121 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.11 MB LDB: ============== END OF LOAD BALANCING =============== 33341.7 LDB: =============== DONE WITH MIGRATION ================ 33341.7 Info: useSync: 1 useProxySync: 0 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: 46400000 -105.09 -88.6227 -179.031 -88.6227 -105.877 -108.234 -179.031 -108.234 -28.4327 GPRESSURE: 46400000 -211.353 27.2772 -81.0571 -65.3841 -97.9971 -156.814 -228.586 -147.278 111.247 PRESSAVG: 46400000 51.3961 3.28928 -12.216 3.28928 11.2168 -44.8205 -12.216 -44.8205 15.2334 GPRESSAVG: 46400000 53.8175 0.864475 -11.4112 4.01569 11.2036 -42.4961 -13.1537 -45.8741 15.0704 TIMING: 46400000 CPU: 33340.2, 0.00843519/step Wall: 33340.2, 0.00843519/step, 8.43519 hours remaining, 3875.238281 MB of memory 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 1941.9614 10288.6995 6833.6766 90.2450 -68033.8900 -511.9015 0.0000 0.0000 21865.2260 -27525.9829 309.0363 -49391.2089 -27347.6303 309.3884 -79.7999 -66.0341 311526.1878 25.9488 26.6972 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46400000 PRESSURE: 46400500 -242.381 489.305 242.619 489.305 424.941 215.773 242.619 215.773 -217.2 GPRESSURE: 46400500 -120.636 401.618 169.342 287.458 270.69 105.396 399.298 224.183 -211.722 PRESSAVG: 46400500 66.5233 13.7066 -16.3829 13.7066 -86.3172 -16.9815 -16.3829 -16.9815 17.1041 GPRESSAVG: 46400500 66.2347 13.8107 -17.5258 15.6321 -83.5082 -18.2831 -13.7173 -17.6227 18.1779 TIMING: 46400500 CPU: 33344.4, 0.00842232/step Wall: 33344.4, 0.00842232/step, 8.42115 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46400500 1893.1692 10312.4861 6816.6200 82.7303 -67700.3416 -524.5144 0.0000 0.0000 21708.8303 -27411.0200 306.8258 -49119.8503 -27244.6216 308.3136 -11.5467 -20.5556 312958.7663 -0.8966 0.3015 PRESSURE: 46401000 -167.654 -239.834 523.038 -239.834 23.6351 23.8895 523.038 23.8895 499.752 GPRESSURE: 46401000 10.2036 -149.604 444.445 -213.328 -130.523 -120.942 501.985 76.434 489.084 PRESSAVG: 46401000 55.8904 9.53612 5.63296 9.53612 -46.4416 3.27105 5.63296 3.27105 -19.5592 GPRESSAVG: 46401000 56.6973 9.80115 7.15646 11.4961 -47.0581 1.8427 4.51817 6.10326 -20.132 TIMING: 46401000 CPU: 33348.6, 0.00839315/step Wall: 33348.6, 0.00839315/step, 8.39082 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46401000 1868.2513 10277.4349 6833.5915 81.5996 -67983.8693 -510.6379 0.0000 0.0000 21987.6869 -27445.9429 310.7671 -49433.6298 -27273.3053 309.2999 118.5778 122.9216 310189.1765 -3.3701 -3.4976 PRESSURE: 46401500 249.908 -19.1238 171.994 -19.1238 183.314 32.3716 171.994 32.3716 -5.42452 GPRESSURE: 46401500 269.763 90.1563 129.757 -189.778 192.642 -91.2578 120.678 -10.6102 5.6725 PRESSAVG: 46401500 78.5783 -8.82162 -23.2023 -8.82162 -69.2996 -34.9338 -23.2023 -34.9338 11.1518 GPRESSAVG: 46401500 78.8424 -7.61186 -20.9173 -7.95697 -69.1175 -33.6514 -24.7488 -36.9934 12.9097 TIMING: 46401500 CPU: 33352.8, 0.00846464/step Wall: 33352.8, 0.00846465/step, 8.46112 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46401500 1866.7570 10257.5775 6815.6411 81.9806 -68090.8637 -406.0603 0.0000 0.0000 22138.3244 -27336.6434 312.8962 -49474.9678 -27163.0443 310.0108 142.5992 156.0260 310911.0694 6.8102 7.5449 LDB: ============= START OF LOAD BALANCING ============== 33354.8 LDB: ============== END OF LOAD BALANCING =============== 33354.8 LDB: =============== DONE WITH MIGRATION ================ 33354.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33355.2 LDB: Largest compute 103 load 0.043967 is 14.7% of average load 0.300014 LDB: Average compute 0.010216 is 3.4% of average load 0.300014 LDB: TIME 33355.2 LOAD: AVG 0.300014 MAX 0.325044 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33355.2 LOAD: AVG 0.300014 MAX 0.325044 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33355.2 LOAD: AVG 0.300014 MAX 0.316136 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33355.2 LDB: =============== DONE WITH MIGRATION ================ 33355.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46402000 529.244 -328.764 328.475 -328.764 276.214 -73.8141 328.475 -73.8141 -123.494 GPRESSURE: 46402000 413.258 -31.0444 277.585 -309.146 508.389 104.626 349.177 70.0695 -181.98 PRESSAVG: 46402000 87.8063 -29.5289 -50.7048 -29.5289 -20.7033 1.86811 -50.7048 1.86811 -5.22288 GPRESSAVG: 46402000 85.8721 -28.5668 -49.8306 -29.5866 -19.4519 0.515506 -49.6352 0.827077 -4.5774 TIMING: 46402000 CPU: 33357.1, 0.00844473/step Wall: 33357.1, 0.00844473/step, 8.44003 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46402000 1870.1110 10351.3978 6801.3302 75.8659 -67710.8940 -498.8047 0.0000 0.0000 22005.6533 -27105.3404 311.0210 -49110.9937 -26940.4436 310.7558 227.3211 246.5555 311155.6103 20.6267 20.6143 PRESSURE: 46402500 44.573 -548.064 -226.834 -548.064 -242.624 -275.904 -226.834 -275.904 -423.873 GPRESSURE: 46402500 -67.9563 -560.235 -233.587 -498.161 -108.723 -189.213 -203.589 -268.771 -350.496 PRESSAVG: 46402500 -0.803538 -31.5695 -21.0258 -31.5695 -23.105 -18.8669 -21.0258 -18.8669 0.407585 GPRESSAVG: 46402500 0.701279 -30.4049 -19.7049 -30.5536 -22.906 -16.7919 -21.0929 -18.5973 -2.20152 TIMING: 46402500 CPU: 33361.3, 0.00842307/step Wall: 33361.3, 0.00842306/step, 8.41721 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46402500 1964.4608 10412.7912 6839.6056 87.2332 -67884.5816 -502.8784 0.0000 0.0000 21738.8860 -27344.4832 307.2506 -49083.3692 -27177.3113 310.2463 -207.3083 -175.7252 312714.5573 -7.8337 -8.1354 PRESSURE: 46403000 -62.3821 -13.6505 -161.864 -13.6505 -210.837 -15.4544 -161.864 -15.4544 190.836 GPRESSURE: 46403000 -58.0791 168.397 -359.843 38.6981 -253.687 -49.8123 17.4413 195.761 208.001 PRESSAVG: 46403000 48.5029 -25.1422 34.5716 -25.1422 7.01388 58.3166 34.5716 58.3166 36.8666 GPRESSAVG: 46403000 46.9346 -25.4253 33.9005 -24.8571 7.72652 60.1165 33.1432 56.9383 36.0499 TIMING: 46403000 CPU: 33365.5, 0.00838042/step Wall: 33365.5, 0.00838042/step, 8.37344 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46403000 1866.9604 10327.9768 6824.1404 89.0185 -67743.3194 -436.4374 0.0000 0.0000 21856.1619 -27215.4988 308.9082 -49071.6607 -27045.8998 309.9903 -27.4609 -34.5883 312089.5549 30.7945 30.2370 LDB: ============= START OF LOAD BALANCING ============== 33368.3 LDB: ============== END OF LOAD BALANCING =============== 33368.3 LDB: =============== DONE WITH MIGRATION ================ 33368.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33368.6 LDB: Largest compute 98 load 0.045733 is 15.3% of average load 0.299014 LDB: Average compute 0.010178 is 3.4% of average load 0.299014 LDB: TIME 33368.6 LOAD: AVG 0.299014 MAX 0.325598 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33368.6 LOAD: AVG 0.299014 MAX 0.325598 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33368.6 LOAD: AVG 0.299014 MAX 0.314927 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33368.6 LDB: =============== DONE WITH MIGRATION ================ 33368.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46403500 920.817 139.087 -63.0229 139.087 221.589 296.48 -63.0229 296.48 -241.797 GPRESSURE: 46403500 822.759 133.714 -23.5977 224.634 290.522 225.671 -149.666 88.9722 -123.364 PRESSAVG: 46403500 35.6757 32.3841 -55.1767 32.3841 -39.7695 43.8409 -55.1767 43.8409 3.78374 GPRESSAVG: 46403500 36.1039 33.4172 -55.8849 31.0803 -41.1179 43.1884 -54.5372 43.7968 6.40412 TIMING: 46403500 CPU: 33369.7, 0.00840715/step Wall: 33369.7, 0.00840715/step, 8.39897 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46403500 1887.9575 10191.8328 6856.3692 76.2336 -67674.2379 -442.4346 0.0000 0.0000 22109.1206 -26995.1590 312.4834 -49104.2796 -26823.9802 310.4808 300.2030 329.9720 311905.7992 -0.1034 0.4634 PRESSURE: 46404000 287.062 55.5103 -289.724 55.5103 227.07 335.138 -289.724 335.138 0.928771 GPRESSURE: 46404000 276.601 63.136 -347.836 285.919 131.909 309.505 -253.007 229.248 157.704 PRESSAVG: 46404000 -29.24 17.6968 21.3139 17.6968 1.66765 55.6557 21.3139 55.6557 -2.9246 GPRESSAVG: 46404000 -28.4776 18.0053 21.7978 15.8075 1.642 55.8532 20.5835 54.8866 -5.6139 TIMING: 46404000 CPU: 33373.9, 0.00841047/step Wall: 33373.9, 0.00841047/step, 8.40113 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46404000 1862.6161 10509.8054 6846.4762 88.9282 -67588.5864 -553.3526 0.0000 0.0000 21962.7845 -26871.3285 310.4151 -48834.1131 -26698.9880 311.1901 171.6870 188.7381 312049.4353 -10.1657 -10.8165 PRESSURE: 46404500 596.774 173.753 -60.8199 173.753 33.7302 254.571 -60.8199 254.571 947.795 GPRESSURE: 46404500 771.621 203.628 23.2772 110.578 -78.1338 197.546 -210.199 167.769 908.864 PRESSAVG: 46404500 -27.0909 13.3412 30.5061 13.3412 81.4683 23.2833 30.5061 23.2833 8.88137 GPRESSAVG: 46404500 -27.9673 12.5008 31.0506 11.7859 83.4142 22.838 32.6644 22.8809 8.3332 TIMING: 46404500 CPU: 33378.1, 0.00839451/step Wall: 33378.1, 0.00839451/step, 8.38402 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46404500 1835.4943 10344.2639 6873.7798 73.6321 -68036.1278 -228.8330 0.0000 0.0000 22107.4513 -27030.3394 312.4598 -49137.7907 -26859.3649 311.4900 526.0998 534.1173 311736.5228 21.0863 21.2600 LDB: ============= START OF LOAD BALANCING ============== 33381.7 LDB: ============== END OF LOAD BALANCING =============== 33381.7 LDB: =============== DONE WITH MIGRATION ================ 33381.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33382.1 LDB: Largest compute 2942 load 0.042756 is 14.3% of average load 0.299355 LDB: Average compute 0.010225 is 3.4% of average load 0.299355 LDB: TIME 33382.1 LOAD: AVG 0.299355 MAX 0.330683 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33382.1 LOAD: AVG 0.299355 MAX 0.330683 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33382.1 LOAD: AVG 0.299355 MAX 0.31581 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33382.1 LDB: =============== DONE WITH MIGRATION ================ 33382.1 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 46405000 -207.744 -119.198 105.589 -119.198 112.664 136.598 105.589 136.598 -144.391 GPRESSURE: 46405000 -169.328 -38.4756 102.326 -327.336 113.849 -73.7924 184.315 86.7767 -132.608 PRESSAVG: 46405000 22.6964 54.9564 18.7794 54.9564 -20.0519 -37.7279 18.7794 -37.7279 -0.0540692 GPRESSAVG: 46405000 23.9669 55.82 18.6759 56.7504 -19.3634 -39.3967 19.4105 -38.7439 -0.381323 TIMING: 46405000 CPU: 33382.3, 0.00843807/step Wall: 33382.3, 0.00843807/step, 8.42635 hours remaining, 3875.238281 MB of memory 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 1870.5641 10317.9421 6865.2295 101.1190 -67659.3347 -635.3840 0.0000 0.0000 21991.5279 -27148.3361 310.8214 -49139.8640 -26973.1359 311.2171 -79.8236 -62.6958 312455.4849 0.8635 1.4074 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46405000 PRESSURE: 46405500 -615.685 -95.4479 168.616 -95.4479 -99.372 -249.628 168.616 -249.628 420.358 GPRESSURE: 46405500 -678.967 -73.5626 140.947 0.315007 -70.1964 -135.397 145.433 26.7387 475.863 PRESSAVG: 46405500 -22.4658 6.50907 -63.5489 6.50907 -10.5142 -60.4174 -63.5489 -60.4174 0.647643 GPRESSAVG: 46405500 -24.1726 7.09788 -63.1345 6.46879 -10.3342 -59.4538 -61.5412 -61.1076 0.646699 TIMING: 46405500 CPU: 33386.5, 0.00842238/step Wall: 33386.5, 0.00842238/step, 8.40951 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46405500 1846.3473 10282.1799 6849.6330 86.9936 -67763.4472 -577.8616 0.0000 0.0000 21973.2990 -27302.8560 310.5638 -49276.1550 -27131.3122 309.0762 -98.2331 -91.1001 312642.1205 -10.7775 -11.2867 PRESSURE: 46406000 1137.25 332.001 111.972 332.001 -117.975 -362.402 111.972 -362.402 265.201 GPRESSURE: 46406000 1141.81 407.168 -71.257 276.742 -62.6806 -219.755 129.45 -364.924 232.319 PRESSAVG: 46406000 20.3336 10.5471 -30.7181 10.5471 11.6098 -49.5556 -30.7181 -49.5556 24.5384 GPRESSAVG: 46406000 20.5158 9.07638 -31.409 10.319 10.5857 -50.669 -31.4028 -49.9245 24.4057 TIMING: 46406000 CPU: 33390.7, 0.00838145/step Wall: 33390.7, 0.00838145/step, 8.36748 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46406000 1887.6584 10458.3687 6833.9828 87.1113 -67608.1273 -663.2245 0.0000 0.0000 22047.0596 -26957.1709 311.6063 -49004.2306 -26773.8659 311.3588 428.1591 437.1496 311884.8393 18.8273 18.5024 LDB: ============= START OF LOAD BALANCING ============== 33395.2 LDB: ============== END OF LOAD BALANCING =============== 33395.2 LDB: =============== DONE WITH MIGRATION ================ 33395.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33395.5 LDB: Largest compute 89 load 0.043012 is 14.4% of average load 0.298748 LDB: Average compute 0.010209 is 3.4% of average load 0.298748 LDB: TIME 33395.5 LOAD: AVG 0.298748 MAX 0.324092 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33395.5 LOAD: AVG 0.298748 MAX 0.324092 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33395.5 LOAD: AVG 0.298748 MAX 0.31514 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33395.6 LDB: =============== DONE WITH MIGRATION ================ 33395.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46406500 -378.789 -58.1947 -162.208 -58.1947 569.985 -166.141 -162.208 -166.141 -66.1835 GPRESSURE: 46406500 -283.54 79.8459 69.9704 -74.4419 644.33 -107.265 -109.433 -272.089 -209.173 PRESSAVG: 46406500 -116.385 12.5897 -10.1707 12.5897 37.1198 -24.9204 -10.1707 -24.9204 -35.1309 GPRESSAVG: 46406500 -116.446 15.5312 -10.6801 8.87907 37.1372 -25.9271 -11.0087 -23.9362 -35.8948 TIMING: 46406500 CPU: 33394.9, 0.00847125/step Wall: 33394.9, 0.00847125/step, 8.45596 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46406500 1913.4655 10341.6203 6839.3473 82.0267 -67738.1751 -491.6429 0.0000 0.0000 21992.6011 -27060.7571 310.8366 -49053.3582 -26887.6148 311.6039 41.6706 50.5391 311913.6664 -38.1322 -38.4013 PRESSURE: 46407000 -983.37 -46.7191 -38.1583 -46.7191 -483.278 34.1204 -38.1583 34.1204 -1001.31 GPRESSURE: 46407000 -904.41 -93.1276 125.175 -166.134 -519.113 -62.3518 10.6431 91.0918 -915.288 PRESSAVG: 46407000 -34.3668 11.2604 66.6218 11.2604 -7.93857 -42.0501 66.6218 -42.0501 23.3182 GPRESSAVG: 46407000 -36.8001 11.4837 67.3991 13.2431 -7.23891 -43.5911 66.9857 -41.2032 25.5 TIMING: 46407000 CPU: 33399.2, 0.00846803/step Wall: 33399.2, 0.00846804/step, 8.45157 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46407000 1947.2681 10423.6203 6858.0296 88.8228 -67549.5251 -817.8775 0.0000 0.0000 21917.4733 -27132.1886 309.7747 -49049.6618 -26951.6134 311.5642 -822.6527 -779.6039 312284.5631 -6.3290 -6.1797 PRESSURE: 46407500 -205.621 74.555 -89.3053 74.555 -298.228 -161.89 -89.3053 -161.89 -301.352 GPRESSURE: 46407500 -154.704 159.573 -142.298 -52.5766 -306.855 -155.315 145.294 13.7716 -270.175 PRESSAVG: 46407500 -43.2836 -5.7603 43.1733 -5.7603 -8.46125 10.0071 43.1733 10.0071 7.5473 GPRESSAVG: 46407500 -43.2789 -5.77776 42.9255 -6.62984 -9.16648 10.2294 42.2485 10.6612 8.18436 TIMING: 46407500 CPU: 33403.4, 0.00846452/step Wall: 33403.4, 0.00846452/step, 8.44689 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46407500 1871.4132 10280.4018 6857.4293 79.9081 -67619.4099 -749.4043 0.0000 0.0000 21977.1882 -27302.4736 310.6187 -49279.6619 -27118.8130 310.1428 -268.4005 -243.9115 312958.6488 -14.7325 -14.7537 LDB: ============= START OF LOAD BALANCING ============== 33408.7 LDB: ============== END OF LOAD BALANCING =============== 33408.7 LDB: =============== DONE WITH MIGRATION ================ 33408.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33409.1 LDB: Largest compute 3192 load 0.041520 is 13.9% of average load 0.299604 LDB: Average compute 0.010212 is 3.4% of average load 0.299604 LDB: TIME 33409.1 LOAD: AVG 0.299604 MAX 0.32943 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33409.1 LOAD: AVG 0.299604 MAX 0.32943 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33409.1 LOAD: AVG 0.299604 MAX 0.316024 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33409.1 LDB: =============== DONE WITH MIGRATION ================ 33409.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46408000 18.6728 449.346 397.481 449.346 -741.827 -321.016 397.481 -321.016 115.876 GPRESSURE: 46408000 -87.3203 274.402 320.693 268.595 -645.808 -196.322 316.648 -450.552 169.472 PRESSAVG: 46408000 -20.5965 -26.8216 52.2368 -26.8216 15.5881 -22.1646 52.2368 -22.1646 -20.1889 GPRESSAVG: 46408000 -20.0333 -26.9573 52.1641 -27.3233 17.5446 -21.876 50.7555 -20.9054 -21.1533 TIMING: 46408000 CPU: 33407.6, 0.00846525/step Wall: 33407.6, 0.00846525/step, 8.44644 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46408000 1850.8334 10374.7564 6804.0431 74.1543 -67636.5048 -709.3836 0.0000 0.0000 22176.5955 -27065.5057 313.4371 -49242.1012 -26883.5108 310.5515 -202.4262 -187.8854 312092.2070 -8.3991 -7.8807 PRESSURE: 46408500 -249.132 15.0383 356.224 15.0383 240.894 247.42 356.224 247.42 -247.3 GPRESSURE: 46408500 -303.335 134.621 190.109 118.855 281.964 334.061 359.247 193.037 -252.151 PRESSAVG: 46408500 -16.3901 -27.5084 44.5975 -27.5084 -37.7653 -58.1354 44.5975 -58.1354 -21.9606 GPRESSAVG: 46408500 -16.032 -25.8683 44.336 -27.912 -38.5702 -58.0421 45.9412 -55.4137 -21.7333 TIMING: 46408500 CPU: 33411.8, 0.00841758/step Wall: 33411.8, 0.00841758/step, 8.3977 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46408500 1865.2955 10363.6745 6795.4668 77.6337 -67558.3291 -820.3324 0.0000 0.0000 21989.1579 -27287.4331 310.7879 -49276.5910 -27110.8904 310.8444 -85.1794 -91.1740 311475.4520 -25.3720 -25.4452 PRESSURE: 46409000 -91.5223 93.1546 219.993 93.1546 -799.35 -280.193 219.993 -280.193 156.592 GPRESSURE: 46409000 -207.924 -50.8965 149.186 -54.7108 -600.151 -318.437 169.93 -323.461 156.646 PRESSAVG: 46409000 -9.41935 -40.3796 6.04526 -40.3796 -12.1515 -0.529017 6.04526 -0.529017 23.7624 GPRESSAVG: 46409000 -10.2077 -41.5971 6.03593 -42.0731 -11.7226 -0.680582 3.43528 1.56218 25.4417 TIMING: 46409000 CPU: 33416.1, 0.0084605/step Wall: 33416.1, 0.0084605/step, 8.43935 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46409000 1814.6153 10254.5773 6849.5813 87.1410 -67565.0008 -733.4678 0.0000 0.0000 21816.2621 -27476.2915 308.3442 -49292.5536 -27305.3754 309.3271 -244.7601 -217.1427 312059.6491 0.7305 1.1704 PRESSURE: 46409500 -482.883 -200.06 -288.956 -200.06 -142.934 -116.851 -288.956 -116.851 522.254 GPRESSURE: 46409500 -446.997 100.997 -335.241 -128.694 -106.314 37.8373 -160.396 1.55295 463.252 PRESSAVG: 46409500 94.1754 -65.2256 3.77065 -65.2256 -2.37429 -9.87048 3.77065 -9.87048 26.9134 GPRESSAVG: 46409500 94.338 -61.6411 3.64991 -64.9459 -2.46037 -11.5962 4.08996 -9.69505 27.1577 TIMING: 46409500 CPU: 33420.3, 0.00847164/step Wall: 33420.3, 0.00847164/step, 8.44928 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46409500 1854.1156 10249.0853 6868.7093 80.8018 -67935.4166 -541.0084 0.0000 0.0000 21941.4283 -27482.2847 310.1133 -49423.7130 -27317.2800 309.7205 -34.5212 -30.0198 310136.0073 39.5715 39.6784 LDB: ============= START OF LOAD BALANCING ============== 33422.3 LDB: ============== END OF LOAD BALANCING =============== 33422.3 LDB: =============== DONE WITH MIGRATION ================ 33422.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33422.6 LDB: Largest compute 2942 load 0.039984 is 13.4% of average load 0.299469 LDB: Average compute 0.010266 is 3.4% of average load 0.299469 LDB: TIME 33422.6 LOAD: AVG 0.299469 MAX 0.329144 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33422.6 LOAD: AVG 0.299469 MAX 0.329144 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33422.6 LOAD: AVG 0.299469 MAX 0.315729 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33422.6 LDB: =============== DONE WITH MIGRATION ================ 33422.6 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 46410000 -229.11 -108.123 -326.647 -108.123 427.9 -20.9005 -326.647 -20.9005 -268.973 GPRESSURE: 46410000 -116.328 -161.323 -401.694 -185.45 478.197 -46.9085 -305.879 4.22517 -391.683 PRESSAVG: 46410000 -46.8331 -11.347 4.75187 -11.347 15.6757 64.5928 4.75187 64.5928 -4.04747 GPRESSAVG: 46410000 -44.4038 -12.1813 4.47158 -12.0752 14.4932 64.0135 4.09967 60.9839 -5.12108 TIMING: 46410000 CPU: 33424.6, 0.0085199/step Wall: 33424.6, 0.0085199/step, 8.49624 hours remaining, 3875.238281 MB of memory 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 1840.1824 10164.4300 6852.4921 81.3312 -67990.8751 -482.2706 0.0000 0.0000 21876.3382 -27658.3717 309.1933 -49534.7099 -27482.8331 308.4524 -23.3944 -9.9382 310709.2999 -11.7350 -11.6772 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46410000 PRESSURE: 46410500 462.065 -143.4 111.259 -143.4 769.165 -245.622 111.259 -245.622 -165.049 GPRESSURE: 46410500 379.25 -280.73 4.6276 -147.84 646.781 -196.21 70.2388 -205.381 65.5134 PRESSAVG: 46410500 65.003 -21.0812 46.4754 -21.0812 2.61123 -6.18771 46.4754 -6.18771 4.84062 GPRESSAVG: 46410500 64.4436 -22.491 48.6121 -20.7141 3.63016 -4.22342 43.6182 -10.8846 5.64871 TIMING: 46410500 CPU: 33428.8, 0.00854771/step Wall: 33428.8, 0.0085477/step, 8.52277 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46410500 1849.1368 10334.0589 6818.5512 89.1481 -67560.7406 -825.0986 0.0000 0.0000 21893.3437 -27401.6006 309.4337 -49294.9443 -27236.5187 308.6268 355.3937 363.8483 311445.0540 24.1516 24.5741 PRESSURE: 46411000 -13.5385 -67.1558 228.532 -67.1558 -167.802 -156.829 228.532 -156.829 -635.992 GPRESSURE: 46411000 61.8443 -33.0618 235.798 -150.837 -274.333 12.0258 167.694 -108.085 -584.222 PRESSAVG: 46411000 -17.9639 -48.7005 65.0664 -48.7005 9.09713 -27.2517 65.0664 -27.2517 -31.81 GPRESSAVG: 46411000 -17.5325 -46.5008 65.4018 -49.5407 7.65184 -28.62 67.62 -24.7516 -31.7089 TIMING: 46411000 CPU: 33433, 0.00837851/step Wall: 33433, 0.00837851/step, 8.35291 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46411000 1882.3228 10419.4845 6796.1216 78.0010 -67613.8688 -760.8837 0.0000 0.0000 21800.8642 -27397.9585 308.1266 -49198.8227 -27217.2512 310.7253 -272.4442 -265.5703 311745.1154 -13.5589 -13.8632 LDB: ============= START OF LOAD BALANCING ============== 33435.9 LDB: ============== END OF LOAD BALANCING =============== 33435.9 LDB: =============== DONE WITH MIGRATION ================ 33435.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33436.2 LDB: Largest compute 2942 load 0.044399 is 14.8% of average load 0.299884 LDB: Average compute 0.010227 is 3.4% of average load 0.299884 LDB: TIME 33436.2 LOAD: AVG 0.299884 MAX 0.324556 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33436.2 LOAD: AVG 0.299884 MAX 0.324556 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33436.2 LOAD: AVG 0.299884 MAX 0.315969 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33436.2 LDB: =============== DONE WITH MIGRATION ================ 33436.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46411500 359.01 36.1815 -246.809 36.1815 178.34 -75.1988 -246.809 -75.1988 28.7105 GPRESSURE: 46411500 472.811 58.3174 -252.615 222.201 205.565 35.891 -303.983 -142.662 6.71289 PRESSAVG: 46411500 18.1263 17.5387 -18.4869 17.5387 -3.17799 24.7736 -18.4869 24.7736 8.12364 GPRESSAVG: 46411500 18.0717 17.0211 -19.1194 18.7627 -1.9459 23.9064 -19.6274 23.9425 8.22842 TIMING: 46411500 CPU: 33437.3, 0.00847847/step Wall: 33437.3, 0.00847847/step, 8.45138 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46411500 1915.8405 10336.0653 6811.7559 81.8476 -67647.1831 -564.8815 0.0000 0.0000 21938.7954 -27127.7598 310.0761 -49066.5553 -26962.4610 309.9039 188.6868 228.3630 311341.3975 7.6907 8.1181 PRESSURE: 46412000 966.746 -77.8059 -272.355 -77.8059 615.565 231.863 -272.355 231.863 185.469 GPRESSURE: 46412000 886.858 -98.1415 -247.954 -46.0851 613.836 265.999 -247.434 387.494 301.053 PRESSAVG: 46412000 51.6669 66.3824 -94.6224 66.3824 1.97039 94.0905 -94.6224 94.0905 19.8514 GPRESSAVG: 46412000 53.4549 65.6747 -97.1755 68.7046 2.18111 94.5359 -93.0248 94.5368 21.7945 TIMING: 46412000 CPU: 33441.5, 0.00842438/step Wall: 33441.5, 0.00842439/step, 8.3963 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46412000 1837.0978 10488.3124 6847.4273 80.2765 -67701.7092 -542.3443 0.0000 0.0000 21936.2730 -27054.6664 310.0404 -48990.9394 -26885.2814 311.7017 589.2601 600.5822 310956.8237 24.4962 25.8102 PRESSURE: 46412500 -305 225.16 130.154 225.16 -122.406 107.495 130.154 107.495 -193.288 GPRESSURE: 46412500 -220.297 195.79 152.942 147.229 -10.7203 57.6237 70.3486 99.1003 -361.297 PRESSAVG: 46412500 20.1945 79.601 -2.20945 79.601 -63.6151 2.30657 -2.20945 2.30657 -19.9718 GPRESSAVG: 46412500 21.9265 80.7729 -2.82858 77.9111 -63.3143 3.94798 -1.50372 0.121763 -19.8409 TIMING: 46412500 CPU: 33445.7, 0.00843936/step Wall: 33445.7, 0.00843936/step, 8.41006 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46412500 1876.9550 10403.0615 6824.0188 68.3854 -68070.4738 -355.6468 0.0000 0.0000 22051.2433 -27202.4567 311.6654 -49253.7000 -27030.0627 311.0677 -206.8983 -197.4383 310831.0365 -21.1308 -20.4096 LDB: ============= START OF LOAD BALANCING ============== 33449.4 LDB: ============== END OF LOAD BALANCING =============== 33449.4 LDB: =============== DONE WITH MIGRATION ================ 33449.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33449.7 LDB: Largest compute 103 load 0.044130 is 14.7% of average load 0.300943 LDB: Average compute 0.010254 is 3.4% of average load 0.300943 LDB: TIME 33449.7 LOAD: AVG 0.300943 MAX 0.324346 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33449.7 LOAD: AVG 0.300943 MAX 0.324346 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33449.7 LOAD: AVG 0.300943 MAX 0.317279 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33449.7 LDB: =============== DONE WITH MIGRATION ================ 33449.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46413000 -891.312 87.6728 -219.868 87.6728 -565.716 -220.055 -219.868 -220.055 -457.257 GPRESSURE: 46413000 -790.641 128.659 -270.248 -135.986 -625.117 -163.792 -274.009 -236.44 -450.188 PRESSAVG: 46413000 -15.4051 57.6589 -7.48451 57.6589 25.461 32.1648 -7.48451 32.1648 -20.2847 GPRESSAVG: 46413000 -16.5095 57.7618 -7.02201 58.8751 25.5994 30.7717 -7.87477 33.7595 -21.1148 TIMING: 46413000 CPU: 33449.9, 0.00845046/step Wall: 33449.9, 0.00845046/step, 8.41994 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46413000 1837.8268 10210.0235 6800.4711 82.9897 -67785.8327 -669.2101 0.0000 0.0000 21893.8115 -27629.9202 309.4403 -49523.7316 -27452.6802 309.6109 -638.0953 -621.9824 311718.3979 -3.4096 -4.0083 PRESSURE: 46413500 138.649 51.8014 2.29349 51.8014 68.9391 187.516 2.29349 187.516 -251.787 GPRESSURE: 46413500 191.047 51.1052 -61.4821 84.0322 -35.6103 15.9847 -0.286715 276.973 -208.618 PRESSAVG: 46413500 36.5296 44.6928 -21.2127 44.6928 -32.5802 -5.81623 -21.2127 -5.81623 23.4637 GPRESSAVG: 46413500 37.6134 45.1264 -20.6779 42.9086 -33.7295 -5.08947 -22.839 -5.25255 24.084 TIMING: 46413500 CPU: 33454.1, 0.00843249/step Wall: 33454.1, 0.00843249/step, 8.40086 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46413500 1875.7737 10312.9368 6805.6906 87.0552 -67768.2853 -770.3245 0.0000 0.0000 21871.4179 -27585.7355 309.1238 -49457.1534 -27417.1569 309.1180 -14.7331 -17.7270 311465.1974 9.1377 9.3227 PRESSURE: 46414000 316.649 -49.6221 -264.974 -49.6221 790.128 269.61 -264.974 269.61 75.9082 GPRESSURE: 46414000 358.395 -22.4542 -312.62 -171.271 601.313 249.118 -270.223 173.455 232.71 PRESSAVG: 46414000 -3.40135 16.158 16.8943 16.158 -16.2527 40.9479 16.8943 40.9479 21.3311 GPRESSAVG: 46414000 -3.24541 17.9772 16.8976 16.2732 -14.598 40.0835 18.7195 40.7926 21.139 TIMING: 46414000 CPU: 33458.4, 0.00842684/step Wall: 33458.4, 0.00842684/step, 8.39407 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46414000 1912.2046 10400.9856 6813.4039 90.9828 -68006.0135 -510.6010 0.0000 0.0000 21923.4302 -27375.6074 309.8589 -49299.0376 -27208.8604 309.4601 394.2286 397.4728 310725.4832 0.5590 1.0985 LDB: ============= START OF LOAD BALANCING ============== 33462.9 LDB: ============== END OF LOAD BALANCING =============== 33462.9 LDB: =============== DONE WITH MIGRATION ================ 33462.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33463.2 LDB: Largest compute 2942 load 0.042969 is 14.3% of average load 0.300122 LDB: Average compute 0.010274 is 3.4% of average load 0.300122 LDB: TIME 33463.2 LOAD: AVG 0.300122 MAX 0.334859 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33463.2 LOAD: AVG 0.300122 MAX 0.334859 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33463.2 LOAD: AVG 0.300122 MAX 0.316508 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33463.2 LDB: =============== DONE WITH MIGRATION ================ 33463.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46414500 491.545 -159.296 -421.383 -159.296 42.7677 -274.041 -421.383 -274.041 421.986 GPRESSURE: 46414500 537.339 -181.414 -307.102 -29.4207 -86.1471 -346.961 -694.937 -405.25 500.744 PRESSAVG: 46414500 1.65613 46.4074 22.2022 46.4074 24.595 -5.61547 22.2022 -5.61547 12.6203 GPRESSAVG: 46414500 0.104472 43.1569 22.2493 47.9058 24.02 -6.30953 21.7363 -3.98509 11.6941 TIMING: 46414500 CPU: 33462.6, 0.00848154/step Wall: 33462.6, 0.00848154/step, 8.44738 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46414500 1859.2962 10480.4200 6856.7210 95.7197 -67826.6829 -605.5730 0.0000 0.0000 21866.6491 -27273.4498 309.0564 -49140.0990 -27100.0498 310.1913 318.7661 317.3120 310151.1117 12.9571 11.9395 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 160.991 53.8284 526.026 53.8284 -204.712 -697.472 526.026 -697.472 517.252 GPRESSURE: 46415000 223.713 111.94 421.949 224.228 -102.3 -641.106 536.348 -562.287 350.936 PRESSAVG: 46415000 -3.94603 23.4268 37.3529 23.4268 -11.6357 -9.90992 37.3529 -9.90992 31.0517 GPRESSAVG: 46415000 -4.91255 22.0562 37.6941 26.6645 -9.31831 -8.97813 36.0523 -10.6194 29.8468 TIMING: 46415000 CPU: 33466.8, 0.00843682/step Wall: 33466.8, 0.00843682/step, 8.40166 hours remaining, 3875.238281 MB of memory 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 1894.3474 10403.8292 6757.6090 81.6862 -67759.7327 -681.5712 0.0000 0.0000 21900.2819 -27403.5501 309.5317 -49303.8320 -27224.6146 310.4323 157.8437 157.4500 310227.2440 5.1567 5.2053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46415000 PRESSURE: 46415500 124.418 -155.855 399.349 -155.855 96.667 -323.403 399.349 -323.403 -147.255 GPRESSURE: 46415500 58.6393 -158.963 409.213 -59.8669 145.869 -364.529 216.064 -302.794 -149.672 PRESSAVG: 46415500 -59.6855 43.8814 -5.89307 43.8814 16.3709 -13.0383 -5.89307 -13.0383 26.1105 GPRESSAVG: 46415500 -60.0246 44.1943 -5.49832 43.7023 14.829 -14.4202 -5.7602 -13.3933 27.8533 TIMING: 46415500 CPU: 33471, 0.00835038/step Wall: 33471, 0.00835038/step, 8.31443 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46415500 1842.9312 10388.0582 6794.1467 86.0222 -67425.4292 -870.0379 0.0000 0.0000 21864.0579 -27320.2510 309.0198 -49184.3088 -27148.0146 309.1445 24.6100 18.2788 311209.0935 -5.7347 -5.7807 LDB: ============= START OF LOAD BALANCING ============== 33476.3 LDB: ============== END OF LOAD BALANCING =============== 33476.3 LDB: =============== DONE WITH MIGRATION ================ 33476.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33476.7 LDB: Largest compute 3236 load 0.041559 is 13.8% of average load 0.300225 LDB: Average compute 0.010248 is 3.4% of average load 0.300225 LDB: TIME 33476.7 LOAD: AVG 0.300225 MAX 0.326117 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33476.7 LOAD: AVG 0.300225 MAX 0.326117 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33476.7 LOAD: AVG 0.300225 MAX 0.316483 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33476.7 LDB: =============== DONE WITH MIGRATION ================ 33476.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46416000 -708.711 -179.757 -511.064 -179.757 -133.651 34.2279 -511.064 34.2279 -161.562 GPRESSURE: 46416000 -762.303 -252.907 -297.933 -236.277 0.664958 98.2588 -485.577 135.954 -143.16 PRESSAVG: 46416000 -87.0174 59.3563 -11.987 59.3563 32.7902 -15.7206 -11.987 -15.7206 -23.4612 GPRESSAVG: 46416000 -88.6908 59.6425 -11.4957 60.27 32.2227 -15.1846 -10.3486 -16.0764 -23.5412 TIMING: 46416000 CPU: 33475.2, 0.00843233/step Wall: 33475.2, 0.00843233/step, 8.39485 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46416000 1866.4755 10414.2029 6865.8409 81.3992 -67586.3658 -713.2125 0.0000 0.0000 22051.8928 -27019.7669 311.6746 -49071.6598 -26841.2532 310.6962 -334.6414 -301.5996 311178.1003 -25.8962 -26.6698 PRESSURE: 46416500 -63.8448 190.769 -230.816 190.769 -239.588 85.0628 -230.816 85.0628 -448.426 GPRESSURE: 46416500 -189.268 356.734 -340.832 386.347 -27.084 -51.4872 -309.416 276.338 -535.434 PRESSAVG: 46416500 -19.6675 45.8179 -27.8241 45.8179 -3.30631 23.1894 -27.8241 23.1894 13.5128 GPRESSAVG: 46416500 -20.3104 47.2062 -26.8112 46.222 -5.65056 24.4254 -25.8153 23.2466 13.6856 TIMING: 46416500 CPU: 33479.4, 0.00845405/step Wall: 33479.4, 0.00845405/step, 8.4153 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46416500 1851.2876 10402.3296 6843.8972 80.1648 -67743.1444 -743.7077 0.0000 0.0000 22063.2771 -27245.8957 311.8355 -49309.1729 -27075.0880 311.4214 -250.6196 -250.5956 312747.7739 -3.1537 -4.0918 PRESSURE: 46417000 148.059 -135.246 332.867 -135.246 106.884 -1.82141 332.867 -1.82141 42.5753 GPRESSURE: 46417000 87.6532 135.085 268.273 -98.9858 137.196 7.1988 242.013 -224.369 148.24 PRESSAVG: 46417000 -84.8608 22.7627 -1.78582 22.7627 49.1255 17.1643 -1.78582 17.1643 -15.7911 GPRESSAVG: 46417000 -87.6123 21.7309 -1.89104 19.2905 47.5019 17.0882 -1.4847 18.2528 -15.3404 TIMING: 46417000 CPU: 33483.6, 0.0084116/step Wall: 33483.6, 0.0084116/step, 8.37187 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46417000 1862.3530 10389.8215 6848.0690 87.1608 -67775.7682 -550.3544 0.0000 0.0000 21898.8039 -27239.9145 309.5109 -49138.7184 -27065.0099 310.6220 99.1726 124.3632 312411.9269 -17.1755 -18.4836 PRESSURE: 46417500 -597.224 -161.031 223.887 -161.031 -398.076 65.4818 223.887 65.4818 57.5957 GPRESSURE: 46417500 -384.029 -269.956 151.052 -175.711 -385.182 28.3112 144.669 73.8083 -163.877 PRESSAVG: 46417500 -71.9031 -32.5347 15.5726 -32.5347 91.0383 15.7538 15.5726 15.7538 -24.6651 GPRESSAVG: 46417500 -73.1688 -31.2273 16.282 -34.7476 88.7797 17.7532 14.6418 16.5238 -25.8971 TIMING: 46417500 CPU: 33487.8, 0.00840794/step Wall: 33487.8, 0.00840794/step, 8.36707 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46417500 1849.4724 10353.0558 6810.8932 89.5042 -68000.4155 -513.3376 0.0000 0.0000 22101.8721 -27308.9554 312.3810 -49410.8274 -27132.1358 310.2864 -312.5683 -311.0292 310959.1658 -1.8433 -3.4287 LDB: ============= START OF LOAD BALANCING ============== 33489.8 LDB: ============== END OF LOAD BALANCING =============== 33489.8 LDB: =============== DONE WITH MIGRATION ================ 33489.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33490.2 LDB: Largest compute 1458 load 0.041261 is 13.8% of average load 0.298008 LDB: Average compute 0.010231 is 3.4% of average load 0.298008 LDB: TIME 33490.2 LOAD: AVG 0.298008 MAX 0.320346 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33490.2 LOAD: AVG 0.298008 MAX 0.320346 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33490.2 LOAD: AVG 0.298008 MAX 0.314288 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33490.2 LDB: =============== DONE WITH MIGRATION ================ 33490.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46418000 412.415 -101.656 159.303 -101.656 189.706 369.602 159.303 369.602 221.002 GPRESSURE: 46418000 347.111 -102.283 58.8435 -21.6891 352.444 400.758 56.0222 247.988 241.021 PRESSAVG: 46418000 -13.313 -9.73557 -14.182 -9.73557 46.5619 10.5861 -14.182 10.5861 37.6372 GPRESSAVG: 46418000 -13.1763 -11.7441 -14.1885 -9.64098 48.2766 10.652 -14.7271 8.62031 38.1872 TIMING: 46418000 CPU: 33492.1, 0.00843151/step Wall: 33492.1, 0.00843151/step, 8.38935 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46418000 1832.1829 10313.5431 6819.8651 78.3904 -67979.2875 -360.5919 0.0000 0.0000 22079.3930 -27216.5050 312.0632 -49295.8980 -27039.6967 310.0859 274.3742 313.5253 310098.6729 23.6287 24.4291 PRESSURE: 46418500 -572.311 1.62309 -396.745 1.62309 -324.164 4.11198 -396.745 4.11198 -714.16 GPRESSURE: 46418500 -532.417 157.991 -487.523 -56.4515 -403.655 94.5004 -413.845 121.91 -579.232 PRESSAVG: 46418500 -13.3466 23.2259 14.5526 23.2259 39.0095 -26.8909 14.5526 -26.8909 2.7238 GPRESSAVG: 46418500 -11.3627 22.9164 13.9586 24.8223 37.4554 -25.624 14.2863 -25.9711 3.69379 TIMING: 46418500 CPU: 33496.3, 0.00841858/step Wall: 33496.3, 0.00841858/step, 8.37532 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46418500 1872.7192 10315.1944 6835.3548 86.5715 -67408.8482 -986.8863 0.0000 0.0000 22151.5299 -27134.3647 313.0828 -49285.8946 -26957.7317 310.2876 -536.8783 -505.1014 311199.7092 9.4622 9.9288 PRESSURE: 46419000 186.678 126.214 321.895 126.214 -168.845 -75.4585 321.895 -75.4585 54.335 GPRESSURE: 46419000 129.496 185.134 390.221 52.8152 -87.1552 -188.456 283.574 99.8061 77.4487 PRESSAVG: 46419000 -14.679 11.0002 -4.31036 11.0002 91.6903 32.156 -4.31036 32.156 -4.75792 GPRESSAVG: 46419000 -14.3181 11.7316 -3.69351 11.0657 91.0936 31.9835 -1.03526 31.2723 -4.56467 TIMING: 46419000 CPU: 33500.5, 0.00841909/step Wall: 33500.5, 0.00841909/step, 8.37466 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46419000 1988.3729 10247.4733 6830.6307 92.9386 -67820.6913 -507.7447 0.0000 0.0000 21832.2114 -27336.8090 308.5697 -49169.0204 -27169.3419 310.7164 24.0559 39.9297 311354.1331 24.0845 24.0703 LDB: ============= START OF LOAD BALANCING ============== 33503.3 LDB: ============== END OF LOAD BALANCING =============== 33503.3 LDB: =============== DONE WITH MIGRATION ================ 33503.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33503.6 LDB: Largest compute 103 load 0.044257 is 14.7% of average load 0.301229 LDB: Average compute 0.010262 is 3.4% of average load 0.301229 LDB: TIME 33503.6 LOAD: AVG 0.301229 MAX 0.326754 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33503.6 LOAD: AVG 0.301229 MAX 0.326754 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33503.6 LOAD: AVG 0.301229 MAX 0.317759 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33503.7 LDB: =============== DONE WITH MIGRATION ================ 33503.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46419500 -222.881 -115.12 -125.892 -115.12 -180.548 -352.44 -125.892 -352.44 -57.4274 GPRESSURE: 46419500 -95.3841 106.175 -165.923 -104.222 -254.481 -400.024 46.8307 -186.516 -51.2153 PRESSAVG: 46419500 -60.1055 1.02836 -3.26622 1.02836 50.7216 -8.41504 -3.26622 -8.41504 -25.3678 GPRESSAVG: 46419500 -57.5763 1.65777 -2.28576 2.06542 50.8251 -9.01112 -5.95247 -7.84039 -25.1076 TIMING: 46419500 CPU: 33504.7, 0.00848892/step Wall: 33504.7, 0.00848892/step, 8.44294 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46419500 1835.7069 10314.2258 6882.7547 84.6456 -67907.9602 -617.8874 0.0000 0.0000 21739.5371 -27668.9777 307.2598 -49408.5147 -27503.1267 309.6449 -153.6187 -133.6936 310691.2022 -11.5839 -10.6196 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: 46420000 183.835 -22.9191 -47.4826 -22.9191 221.484 201.274 -47.4826 201.274 8.0554 GPRESSURE: 46420000 155.673 -185.051 165.243 51.9118 217.508 227.313 35.0757 77.8638 99.7012 PRESSAVG: 46420000 -24.7571 12.9526 21.2168 12.9526 -20.7871 -36.2276 21.2168 -36.2276 -10.7796 GPRESSAVG: 46420000 -24.8722 13.0045 21.1756 12.1303 -20.898 -35.5872 22.2555 -36.1031 -9.96899 TIMING: 46420000 CPU: 33509, 0.00847613/step Wall: 33509, 0.00847613/step, 8.42904 hours remaining, 3875.238281 MB of memory 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 1845.2084 10449.1449 6869.1116 80.3847 -67974.9828 -428.8169 0.0000 0.0000 21980.4325 -27179.5176 310.6646 -49159.9501 -27016.7773 309.4360 137.7913 157.6275 310742.2080 -18.7746 -18.5797 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46420000 PRESSURE: 46420500 -20.0758 -118.31 178.597 -118.31 -12.3457 -80.405 178.597 -80.405 -240.859 GPRESSURE: 46420500 -32.8051 -311.409 224.832 -0.172773 -79.7774 -89.1758 79.5947 11.8889 -55.7378 PRESSAVG: 46420500 -17.8914 -10.5936 43.3858 -10.5936 47.0848 17.4513 43.3858 17.4513 8.96643 GPRESSAVG: 46420500 -17.8575 -10.9376 45.5845 -12.1331 47.1443 15.6222 43.4003 15.6799 12.2357 TIMING: 46420500 CPU: 33513.2, 0.00845453/step Wall: 33513.2, 0.00845453/step, 8.40639 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46420500 1840.5130 10398.4269 6843.3790 80.1667 -67458.9773 -884.9325 0.0000 0.0000 21892.7231 -27288.7010 309.4249 -49181.4241 -27116.1766 310.2144 -91.0934 -56.1067 311635.0576 12.7199 13.8408 LDB: ============= START OF LOAD BALANCING ============== 33516.8 LDB: ============== END OF LOAD BALANCING =============== 33516.8 LDB: =============== DONE WITH MIGRATION ================ 33516.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33517.2 LDB: Largest compute 103 load 0.041599 is 13.8% of average load 0.300394 LDB: Average compute 0.010214 is 3.4% of average load 0.300394 LDB: TIME 33517.2 LOAD: AVG 0.300394 MAX 0.329906 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33517.2 LOAD: AVG 0.300394 MAX 0.329906 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33517.2 LOAD: AVG 0.300394 MAX 0.316574 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33517.2 LDB: =============== DONE WITH MIGRATION ================ 33517.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46421000 -571.733 -29.668 212.878 -29.668 328.407 -112.772 212.878 -112.772 -214.064 GPRESSURE: 46421000 -364.809 143.425 171.938 -104.509 118.495 -178.008 -33.996 9.52604 -166.243 PRESSAVG: 46421000 -14.394 16.6382 41.0922 16.6382 7.77717 -15.6165 41.0922 -15.6165 8.13404 GPRESSAVG: 46421000 -13.8148 17.3855 40.1957 16.3956 8.67704 -17.1765 41.0041 -16.8049 7.33799 TIMING: 46421000 CPU: 33517.4, 0.00846858/step Wall: 33517.4, 0.00846858/step, 8.41918 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46421000 1842.0342 10362.1335 6832.5179 78.4452 -67890.8730 -585.5496 0.0000 0.0000 21960.2179 -27401.0739 310.3789 -49361.2918 -27233.0133 310.3897 -152.4633 -137.5192 310343.3930 0.5057 0.7334 PRESSURE: 46421500 -19.8178 -370.473 -347.34 -370.473 -219.932 -95.2242 -347.34 -95.2242 190.113 GPRESSURE: 46421500 16.1981 -509.408 -527.198 -437.453 -63.8366 -71.776 -370.62 -172.252 119.327 PRESSAVG: 46421500 -26.5523 -55.1167 -4.19865 -55.1167 13.3323 22.5147 -4.19865 22.5147 -12.9164 GPRESSAVG: 46421500 -25.5989 -55.641 -5.3384 -55.4383 11.3985 21.7477 -4.27425 21.4144 -14.1662 TIMING: 46421500 CPU: 33521.6, 0.00844137/step Wall: 33521.6, 0.00844137/step, 8.39095 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46421500 1833.7876 10242.4719 6843.1735 73.4863 -68041.9764 -493.5381 0.0000 0.0000 21828.8801 -27713.7151 308.5226 -49542.5952 -27535.1031 308.7931 -16.5457 23.8961 309495.0159 -8.7121 -9.4555 PRESSURE: 46422000 232.74 -274.906 206.443 -274.906 170.064 109.809 206.443 109.809 113.802 GPRESSURE: 46422000 261.294 -112.703 273.629 -255.944 37.2602 119.542 98.7274 247.767 279.075 PRESSAVG: 46422000 -40.4008 -14.9611 33.681 -14.9611 14.1433 22.5879 33.681 22.5879 24.8232 GPRESSAVG: 46422000 -39.903 -14.3366 33.621 -16.37 15.3778 24.1321 32.8683 24.7647 24.8312 TIMING: 46422000 CPU: 33525.9, 0.00848068/step Wall: 33525.9, 0.00848069/step, 8.42886 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46422000 1891.1457 10397.9222 6861.1348 77.9425 -67740.4359 -710.0140 0.0000 0.0000 21857.5026 -27364.8020 308.9271 -49222.3046 -27184.5639 309.4895 172.2019 192.5430 309187.2643 -0.4781 0.1020 LDB: ============= START OF LOAD BALANCING ============== 33530.4 LDB: ============== END OF LOAD BALANCING =============== 33530.4 LDB: =============== DONE WITH MIGRATION ================ 33530.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33530.7 LDB: Largest compute 3088 load 0.041929 is 13.9% of average load 0.300964 LDB: Average compute 0.010290 is 3.4% of average load 0.300964 LDB: TIME 33530.7 LOAD: AVG 0.300964 MAX 0.327838 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33530.7 LOAD: AVG 0.300964 MAX 0.327838 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33530.7 LOAD: AVG 0.300964 MAX 0.317101 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33530.7 LDB: =============== DONE WITH MIGRATION ================ 33530.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46422500 586.919 -269.791 -110.954 -269.791 302.554 210.337 -110.954 210.337 -111.647 GPRESSURE: 46422500 431.697 -157.163 -31.3398 -178.557 373.483 41.266 87.5639 165.872 17.0507 PRESSAVG: 46422500 42.8108 -23.5227 41.7495 -23.5227 -5.18887 54.2257 41.7495 54.2257 10.8148 GPRESSAVG: 46422500 43.323 -24.8596 42.5196 -25.7564 -4.94003 54.195 41.5372 54.9776 9.00961 TIMING: 46422500 CPU: 33530.1, 0.00845906/step Wall: 33530.1, 0.00845905/step, 8.40618 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46422500 1860.4711 10380.0463 6823.7277 88.1291 -68101.0054 -475.5726 0.0000 0.0000 22057.2331 -27366.9707 311.7500 -49424.2038 -27198.3006 310.5109 259.2754 274.0769 308713.0379 16.1456 15.7975 PRESSURE: 46423000 67.717 -110.538 -390.448 -110.538 226.334 292.427 -390.448 292.427 -354.946 GPRESSURE: 46423000 -79.206 -110.412 -520.045 -10.2533 416.415 339.253 -199.619 299.196 -371.193 PRESSAVG: 46423000 62.6329 -23.6291 59.6769 -23.6291 -15.2127 45.1987 59.6769 45.1987 30.5299 GPRESSAVG: 46423000 61.1741 -25.1495 55.7716 -24.6361 -15.8438 46.71 60.2439 42.3351 30.3649 TIMING: 46423000 CPU: 33534.3, 0.00844153/step Wall: 33534.3, 0.00844153/step, 8.3876 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46423000 1842.0207 10402.7995 6878.8567 91.6409 -67916.6092 -627.6050 0.0000 0.0000 22019.7114 -27309.1849 311.2197 -49328.8963 -27138.6279 310.8461 -20.2984 -11.3279 310431.3133 25.9834 25.2317 PRESSURE: 46423500 634.853 -99.823 8.6837 -99.823 246.758 0.322684 8.6837 0.322684 3.33025 GPRESSURE: 46423500 637.031 -96.9223 64.6887 67.2086 505.758 -95.7195 219.628 53.3433 -152.161 PRESSAVG: 46423500 -26.2021 1.04597 26.305 1.04597 -25.4942 2.03017 26.305 2.03017 15.4436 GPRESSAVG: 46423500 -27.9431 2.42134 25.1016 0.219194 -23.9648 0.219161 26.7985 2.46693 15.437 TIMING: 46423500 CPU: 33538.6, 0.00849501/step Wall: 33538.6, 0.00849501/step, 8.43955 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46423500 1878.1423 10359.5355 6862.2373 75.1489 -67878.3825 -612.3153 0.0000 0.0000 21881.4255 -27434.2083 309.2652 -49315.6338 -27279.3258 309.9548 294.9802 330.2096 308464.3170 -12.0843 -12.1569 LDB: ============= START OF LOAD BALANCING ============== 33543.9 LDB: ============== END OF LOAD BALANCING =============== 33543.9 LDB: =============== DONE WITH MIGRATION ================ 33543.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33544.3 LDB: Largest compute 3088 load 0.043727 is 14.6% of average load 0.299648 LDB: Average compute 0.010241 is 3.4% of average load 0.299648 LDB: TIME 33544.3 LOAD: AVG 0.299648 MAX 0.328403 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33544.3 LOAD: AVG 0.299648 MAX 0.328403 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33544.3 LOAD: AVG 0.299648 MAX 0.315519 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33544.3 LDB: =============== DONE WITH MIGRATION ================ 33544.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46424000 158.672 179.359 351.918 179.359 -792.097 289.371 351.918 289.371 291.148 GPRESSURE: 46424000 189.22 205.19 321.274 185.761 -815.383 346.554 321.331 283.124 355.315 PRESSAVG: 46424000 42.4979 -21.5977 26.1314 -21.5977 -54.97 40.8681 26.1314 40.8681 21.8621 GPRESSAVG: 46424000 43.8937 -24.4034 27.083 -20.3055 -54.4126 42.9162 25.0086 41.0491 20.6083 TIMING: 46424000 CPU: 33542.8, 0.00849128/step Wall: 33542.8, 0.00849128/step, 8.43467 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46424000 1924.9228 10287.5387 6807.2357 83.5837 -68044.0521 -440.3970 0.0000 0.0000 21959.2434 -27421.9248 310.3651 -49381.1682 -27249.6659 310.1776 -114.0925 -90.2828 311232.8539 3.1300 3.3631 PRESSURE: 46424500 -512.721 67.6813 -19.3854 67.6813 -484.41 271.796 -19.3854 271.796 -716.472 GPRESSURE: 46424500 -608.954 111.404 -28.3471 42.9155 -308.361 109.862 -153.148 125.539 -800.881 PRESSAVG: 46424500 -19.3806 51.6237 25.8977 51.6237 -57.1655 -36.8613 25.8977 -36.8613 -9.28437 GPRESSAVG: 46424500 -18.6633 52.9857 24.808 52.5171 -57.1084 -36.4139 27.6606 -38.7817 -7.45379 TIMING: 46424500 CPU: 33547.1, 0.00845921/step Wall: 33547.1, 0.00845921/step, 8.40164 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46424500 1850.5292 10383.7503 6853.4924 87.4657 -67722.4869 -776.2434 0.0000 0.0000 22013.9165 -27309.5760 311.1378 -49323.4925 -27140.6562 309.9738 -571.2010 -572.7322 310497.0017 -28.6102 -27.7418 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 -164.642 257.243 245.32 257.243 -223.333 -144.241 245.32 -144.241 -82.8797 GPRESSURE: 46425000 -214.044 377.362 204.375 248.004 -127.897 -62.8781 294.21 -41.7594 -84.4743 PRESSAVG: 46425000 12.7719 56.2917 -4.93789 56.2917 11.2089 24.9372 -4.93789 24.9372 -14.754 GPRESSAVG: 46425000 11.1334 58.2762 -2.13695 54.9802 13.9368 24.4929 -6.20219 24.7485 -14.9006 TIMING: 46425000 CPU: 33551.3, 0.00853909/step Wall: 33551.3, 0.00853909/step, 8.47979 hours remaining, 3875.238281 MB of memory 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 1881.8960 10405.9973 6796.2332 83.2185 -67982.5830 -711.8213 0.0000 0.0000 21997.5715 -27529.4879 310.9068 -49527.0593 -27355.1986 310.1333 -156.9517 -142.1385 310627.9377 3.0756 3.3899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46425000 PRESSURE: 46425500 -184.868 -133.868 135.076 -133.868 469.646 13.0133 135.076 13.0133 196.673 GPRESSURE: 46425500 -204.361 32.1365 5.52578 15.3105 562.739 107.852 99.9892 120.132 175.343 PRESSAVG: 46425500 -20.3788 63.9594 -2.85553 63.9594 24.6539 -19.198 -2.85553 -19.198 -9.18381 GPRESSAVG: 46425500 -21.3802 63.4929 -3.74512 68.2396 24.711 -17.4932 -3.1385 -20.3929 -7.09442 TIMING: 46425500 CPU: 33555.6, 0.00846172/step Wall: 33555.6, 0.00846172/step, 8.40178 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46425500 1840.6120 10466.7639 6850.6886 81.1706 -67888.8044 -609.2101 0.0000 0.0000 22001.1586 -27257.6208 310.9575 -49258.7794 -27087.4386 310.3558 160.4840 177.9072 310990.9334 -1.6362 -1.2545 LDB: ============= START OF LOAD BALANCING ============== 33557.5 LDB: ============== END OF LOAD BALANCING =============== 33557.5 LDB: =============== DONE WITH MIGRATION ================ 33557.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33557.9 LDB: Largest compute 1106 load 0.043368 is 14.5% of average load 0.299548 LDB: Average compute 0.010224 is 3.4% of average load 0.299548 LDB: TIME 33557.9 LOAD: AVG 0.299548 MAX 0.330256 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33557.9 LOAD: AVG 0.299548 MAX 0.330256 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33557.9 LOAD: AVG 0.299548 MAX 0.315918 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33557.9 LDB: =============== DONE WITH MIGRATION ================ 33557.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46426000 516.488 324.305 -151.177 324.305 -47.917 -87.1442 -151.177 -87.1442 -409.721 GPRESSURE: 46426000 496.463 333.302 -183.335 133.191 -102.217 -44.1378 -114.386 50.773 -309.287 PRESSAVG: 46426000 -25.4588 1.86263 4.48004 1.86263 3.15075 -27.6938 4.48004 -27.6938 11.2871 GPRESSAVG: 46426000 -25.9396 2.56138 4.18556 -1.98927 3.67058 -26.1581 4.72858 -26.826 11.5002 TIMING: 46426000 CPU: 33559.8, 0.00843036/step Wall: 33559.8, 0.00843036/step, 8.36948 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46426000 1886.0723 10435.4637 6842.4473 84.9000 -67831.4505 -589.3852 0.0000 0.0000 21982.9868 -27188.9656 310.7007 -49171.9524 -27019.3905 311.0894 19.6168 28.3200 311331.5241 -3.6736 -3.5896 PRESSURE: 46426500 165.72 103.749 54.9011 103.749 -73.643 -268.138 54.9011 -268.138 51.9026 GPRESSURE: 46426500 129.794 58.6495 -42.9966 -27.0815 30.9488 -294.826 132.466 -161.029 51.234 PRESSAVG: 46426500 -30.6175 -22.7553 -23.2541 -22.7553 47.1378 -35.5086 -23.2541 -35.5086 28.9268 GPRESSAVG: 46426500 -29.6254 -23.7073 -23.4299 -21.7588 46.9738 -38.9178 -21.1188 -33.8266 27.6643 TIMING: 46426500 CPU: 33564, 0.00842014/step Wall: 33564, 0.00842014/step, 8.35816 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46426500 1899.3937 10510.9687 6790.8709 85.6848 -67825.4562 -559.6004 0.0000 0.0000 21934.8086 -27163.3299 310.0197 -49098.1385 -26992.2009 311.0501 47.9934 70.6589 311567.8356 15.1490 15.0042 PRESSURE: 46427000 692.299 87.4281 158.084 87.4281 581.575 -92.498 158.084 -92.498 -726.205 GPRESSURE: 46427000 805.55 220.546 205.64 2.3104 522.008 -93.5229 82.7877 -204.204 -668.162 PRESSAVG: 46427000 -42.3089 7.04868 -6.06082 7.04868 -3.87699 73.674 -6.06082 73.674 -1.0179 GPRESSAVG: 46427000 -41.6694 6.63517 -5.76841 6.4461 -2.25585 75.6224 -6.19835 73.7861 -1.59093 TIMING: 46427000 CPU: 33568.2, 0.0084627/step Wall: 33568.2, 0.0084627/step, 8.39923 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46427000 1884.5802 10325.7343 6818.7995 75.5057 -67872.8626 -520.0846 0.0000 0.0000 21987.2580 -27301.0695 310.7610 -49288.3275 -27135.6331 310.5839 182.5564 219.7988 310737.4580 -15.7346 -15.1721 LDB: ============= START OF LOAD BALANCING ============== 33571 LDB: ============== END OF LOAD BALANCING =============== 33571 LDB: =============== DONE WITH MIGRATION ================ 33571 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33571.4 LDB: Largest compute 1260 load 0.045210 is 15.0% of average load 0.301692 LDB: Average compute 0.010274 is 3.4% of average load 0.301692 LDB: TIME 33571.4 LOAD: AVG 0.301692 MAX 0.321934 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33571.4 LOAD: AVG 0.301692 MAX 0.321934 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33571.4 LOAD: AVG 0.301692 MAX 0.317949 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33571.4 LDB: =============== DONE WITH MIGRATION ================ 33571.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46427500 31.1397 341.523 -248.674 341.523 -528.735 -214.127 -248.674 -214.127 -23.7631 GPRESSURE: 46427500 43.9219 348.752 -133.329 267.016 -417.053 -128.108 -179.17 -244.405 -50.6278 PRESSAVG: 46427500 -20.8912 -6.16903 21.4267 -6.16903 22.6336 37.5494 21.4267 37.5494 -1.74378 GPRESSAVG: 46427500 -23.5978 -4.84541 21.1231 -8.34615 22.4323 36.1282 21.8264 37.9749 -1.21073 TIMING: 46427500 CPU: 33572.4, 0.00846502/step Wall: 33572.4, 0.00846502/step, 8.40035 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46427500 1953.0589 10318.7175 6816.1957 85.8808 -67776.8226 -622.3736 0.0000 0.0000 22021.5963 -27203.7471 311.2464 -49225.3434 -27036.4708 310.8631 -173.7861 -141.2529 309829.3772 -0.0005 -0.7921 PRESSURE: 46428000 119.016 -551.234 -240.385 -551.234 -145.654 -229.736 -240.385 -229.736 326.171 GPRESSURE: 46428000 -6.87081 -446.166 -193.557 -625.079 67.7915 -171.744 -180.241 -394.069 330.572 PRESSAVG: 46428000 20.6433 -7.46679 8.71174 -7.46679 22.8021 47.9372 8.71174 47.9372 23.9265 GPRESSAVG: 46428000 19.34 -7.4534 8.97309 -7.27195 23.1657 48.8644 7.19466 49.987 23.1895 TIMING: 46428000 CPU: 33576.7, 0.00848043/step Wall: 33576.7, 0.00848043/step, 8.41447 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46428000 1921.1254 10413.3154 6792.4031 76.1310 -67705.2071 -703.8336 0.0000 0.0000 21944.1595 -27261.9062 310.1519 -49206.0657 -27081.9481 311.0486 99.8445 130.4975 309970.2982 22.4573 21.8984 PRESSURE: 46428500 -30.4161 -68.8703 178.899 -68.8703 143.132 -153.19 178.899 -153.19 -544.618 GPRESSURE: 46428500 8.05935 71.9595 366.131 -56.0561 128.074 -25.2368 -38.0602 62.5191 -473.715 PRESSAVG: 46428500 11.2236 -34.2366 22.3159 -34.2366 48.2039 17.9694 22.3159 17.9694 23.8279 GPRESSAVG: 46428500 13.363 -33.6806 20.4569 -33.1094 47.7457 17.892 23.7198 19.6983 26.126 TIMING: 46428500 CPU: 33580.9, 0.00846775/step Wall: 33580.9, 0.00846775/step, 8.40071 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46428500 1887.0202 10450.5624 6860.8238 73.7621 -67721.1229 -589.8305 0.0000 0.0000 22271.6725 -26767.1124 314.7809 -49038.7849 -26591.5683 312.4446 -143.9673 -112.5274 310239.6543 27.7518 29.0783 LDB: ============= START OF LOAD BALANCING ============== 33584.6 LDB: ============== END OF LOAD BALANCING =============== 33584.6 LDB: =============== DONE WITH MIGRATION ================ 33584.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33584.9 LDB: Largest compute 1260 load 0.042066 is 14.0% of average load 0.300907 LDB: Average compute 0.010290 is 3.4% of average load 0.300907 LDB: TIME 33584.9 LOAD: AVG 0.300907 MAX 0.331533 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33584.9 LOAD: AVG 0.300907 MAX 0.331533 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33584.9 LOAD: AVG 0.300907 MAX 0.317293 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33585 LDB: =============== DONE WITH MIGRATION ================ 33585 Info: useSync: 1 useProxySync: 0 PRESSURE: 46429000 -77.0832 80.793 136.684 80.793 -456.947 -10.547 136.684 -10.547 -412.384 GPRESSURE: 46429000 -35.0681 241.692 -99.0445 177.032 -465.051 -55.9766 60.9361 -93.0486 -452.297 PRESSAVG: 46429000 51.5536 87.9283 -38.9865 87.9283 -12.4478 -8.84131 -38.9865 -8.84131 -11.8214 GPRESSAVG: 46429000 50.6266 88.8623 -37.7617 90.447 -12.2405 -9.62594 -38.2642 -8.848 -11.9723 TIMING: 46429000 CPU: 33585.2, 0.0085164/step Wall: 33585.2, 0.0085164/step, 8.44779 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46429000 1862.1875 10333.7149 6873.7938 76.0135 -67798.6024 -565.6246 0.0000 0.0000 21728.9774 -27489.5399 307.1106 -49218.5173 -27321.5354 311.8751 -315.4713 -317.4723 311222.4058 9.0948 8.8046 PRESSURE: 46429500 -267.92 -58.7841 145.708 -58.7841 4.81322 212.039 145.708 212.039 283.849 GPRESSURE: 46429500 -343.248 -67.12 73.7726 -30.9499 203.558 220.959 320.39 220.498 211.917 PRESSAVG: 46429500 35 67.8989 -6.26632 67.8989 -99.2636 16.7399 -6.26632 16.7399 18.7221 GPRESSAVG: 46429500 33.872 68.2848 -7.73175 69.501 -99.335 17.3304 -4.53623 13.734 18.5846 TIMING: 46429500 CPU: 33589.4, 0.00847357/step Wall: 33589.4, 0.00847357/step, 8.40413 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46429500 1888.6056 10348.5505 6840.0616 80.4911 -68005.8393 -592.4344 0.0000 0.0000 22061.7831 -27378.7817 311.8144 -49440.5648 -27217.0205 310.2340 6.9141 24.0759 310240.7154 -15.1805 -15.6261 WRITING COORDINATES TO DCD FILE AT STEP 46430000 WRITING COORDINATES TO RESTART FILE AT STEP 46430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46430000 101.116 -295.922 -297.43 -295.922 -70.4342 33.0335 -297.43 33.0335 -372.82 GPRESSURE: 46430000 130.271 -304.114 -165.532 -355.336 -4.97157 66.1681 -239.699 62.3875 -413.745 PRESSAVG: 46430000 7.88913 -12.1283 -18.7239 -12.1283 -9.58196 -17.9055 -18.7239 -17.9055 31.1226 GPRESSAVG: 46430000 5.3747 -12.9922 -18.515 -13.905 -10.4272 -18.1271 -18.079 -17.7513 31.0152 TIMING: 46430000 CPU: 33593.7, 0.00847812/step Wall: 33593.7, 0.00847812/step, 8.40747 hours remaining, 3875.238281 MB of memory 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 1811.4295 10373.0959 6819.5727 87.8973 -67780.8584 -700.6261 0.0000 0.0000 22074.6672 -27314.8218 311.9965 -49389.4890 -27142.0024 309.7361 -114.0460 -96.1486 310644.0507 9.8099 8.6543 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46430000 LDB: ============= START OF LOAD BALANCING ============== 33598.2 LDB: ============== END OF LOAD BALANCING =============== 33598.2 LDB: =============== DONE WITH MIGRATION ================ 33598.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33598.5 LDB: Largest compute 1106 load 0.041079 is 13.7% of average load 0.300215 LDB: Average compute 0.010240 is 3.4% of average load 0.300215 LDB: TIME 33598.5 LOAD: AVG 0.300215 MAX 0.326072 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33598.5 LOAD: AVG 0.300215 MAX 0.326072 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33598.5 LOAD: AVG 0.300215 MAX 0.316625 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33598.5 LDB: =============== DONE WITH MIGRATION ================ 33598.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46430500 -67.1381 -132.228 -97.2435 -132.228 87.7679 -134.646 -97.2435 -134.646 -235.375 GPRESSURE: 46430500 16.3522 -135.715 -237.362 -153.757 23.1342 -0.956863 -2.38784 47.7397 -249.63 PRESSAVG: 46430500 -38.0156 11.7862 -39.1671 11.7862 41.3223 51.4336 -39.1671 51.4336 28.6273 GPRESSAVG: 46430500 -36.4177 10.8277 -39.7131 11.5165 41.5625 50.959 -39.7457 53.1724 28.7862 TIMING: 46430500 CPU: 33597.9, 0.00851555/step Wall: 33597.9, 0.00851555/step, 8.44341 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46430500 1878.6440 10575.9646 6841.4860 74.7815 -67640.8099 -813.8329 0.0000 0.0000 22113.1966 -26970.5701 312.5410 -49083.7667 -26795.4320 311.3651 -71.5817 -70.0477 309839.9640 10.6447 11.3103 PRESSURE: 46431000 205.686 -130.696 176.388 -130.696 -38.9571 -89.759 176.388 -89.759 1009.72 GPRESSURE: 46431000 187.779 159.376 4.70104 -202.504 103.979 -105.933 286.875 -109.862 946.794 PRESSAVG: 46431000 -12.7955 -1.85848 -6.87102 -1.85848 0.952985 12.8384 -6.87102 12.8384 -4.34894 GPRESSAVG: 46431000 -11.2234 0.360464 -6.51027 -0.593808 -0.246887 13.5097 -7.93791 12.4302 -6.41189 TIMING: 46431000 CPU: 33602.1, 0.00842398/step Wall: 33602.1, 0.00842398/step, 8.35144 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46431000 1841.0054 10166.6385 6822.2507 85.0845 -68023.0821 -485.0399 0.0000 0.0000 21880.3115 -27712.8314 309.2495 -49593.1429 -27539.2188 309.6685 392.1491 412.8507 310092.6615 -5.3971 -5.9607 PRESSURE: 46431500 382.136 -173.813 -32.1529 -173.813 -71.3704 -122.886 -32.1529 -122.886 28.2192 GPRESSURE: 46431500 327.786 -16.6282 -61.08 -210.509 -116.218 12.3765 75.0608 -198.774 97.8381 PRESSAVG: 46431500 38.7868 36.6742 -14.0713 36.6742 10.131 3.76553 -14.0713 3.76553 -23.8844 GPRESSAVG: 46431500 40.4694 35.9378 -14.2853 36.2724 8.41119 2.69008 -13.3879 4.38851 -22.8868 TIMING: 46431500 CPU: 33606.3, 0.00840743/step Wall: 33606.3, 0.00840743/step, 8.33386 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46431500 1874.1473 10279.1083 6813.2817 79.1841 -67679.8814 -799.2201 0.0000 0.0000 21883.6821 -27549.6981 309.2971 -49433.3802 -27373.1785 309.1508 112.9951 103.1356 309270.8315 8.3445 8.6646 LDB: ============= START OF LOAD BALANCING ============== 33611.7 LDB: ============== END OF LOAD BALANCING =============== 33611.7 LDB: =============== DONE WITH MIGRATION ================ 33611.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33612.1 LDB: Largest compute 130 load 0.042936 is 14.2% of average load 0.301337 LDB: Average compute 0.010275 is 3.4% of average load 0.301337 LDB: TIME 33612.1 LOAD: AVG 0.301337 MAX 0.332286 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33612.1 LOAD: AVG 0.301337 MAX 0.332286 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33612.1 LOAD: AVG 0.301337 MAX 0.317819 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33612.1 LDB: =============== DONE WITH MIGRATION ================ 33612.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46432000 -605.157 99.2309 85.9549 99.2309 -74.5798 74.5189 85.9549 74.5189 283.21 GPRESSURE: 46432000 -437.268 -85.3405 -35.2875 347.091 -13.6905 -59.6705 118.073 13.4207 151.299 PRESSAVG: 46432000 -49.8283 37.1694 -21.5595 37.1694 108.002 -12.3265 -21.5595 -12.3265 -2.61661 GPRESSAVG: 46432000 -49.1226 38.3001 -21.184 35.8582 109.486 -12.3932 -19.4501 -12.4787 -6.45626 TIMING: 46432000 CPU: 33610.6, 0.00856936/step Wall: 33610.6, 0.00856936/step, 8.49319 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46432000 1966.5997 10543.2721 6837.1295 73.2407 -67647.5400 -736.5637 0.0000 0.0000 21787.2060 -27176.6556 307.9336 -48963.8617 -27005.8201 310.2380 -132.1758 -99.8865 310081.1507 18.5192 17.9692 PRESSURE: 46432500 -301.757 -151.762 -290.855 -151.762 -294.348 -61.6955 -290.855 -61.6955 59.4878 GPRESSURE: 46432500 -300.795 -184.842 -106.382 -59.6442 -167.116 54.0707 -170.74 -44.496 55.4255 PRESSAVG: 46432500 -41.6109 -9.70259 -46.3942 -9.70259 -38.3923 26.0313 -46.3942 26.0313 -0.191537 GPRESSAVG: 46432500 -43.2154 -9.92182 -43.1914 -11.5297 -38.7273 26.8202 -47.5838 25.6402 2.03648 TIMING: 46432500 CPU: 33614.8, 0.00845439/step Wall: 33614.8, 0.00845439/step, 8.37807 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46432500 1798.3843 10307.5186 6783.8146 85.7802 -67711.2782 -702.6942 0.0000 0.0000 21955.6770 -27482.7977 310.3147 -49438.4747 -27309.1872 310.1077 -178.8723 -137.4952 312112.4445 -26.7316 -26.6354 PRESSURE: 46433000 199.145 -81.2825 -117.272 -81.2825 -479.672 -152.087 -117.272 -152.087 56.7822 GPRESSURE: 46433000 201.165 0.507161 -128.226 -222.597 -352.481 -168.517 -327.204 -16.3879 -24.4494 PRESSAVG: 46433000 -77.2148 -44.0891 3.65546 -44.0891 10.7638 29.1697 3.65546 29.1697 -0.406481 GPRESSAVG: 46433000 -76.3147 -43.603 1.40591 -44.0199 10.6209 29.1336 5.12438 28.6113 -1.54977 TIMING: 46433000 CPU: 33619.1, 0.00844632/step Wall: 33619.1, 0.00844632/step, 8.3689 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46433000 1857.9351 10391.2024 6777.7331 75.8866 -67780.2195 -755.3036 0.0000 0.0000 22008.2643 -27424.5017 311.0579 -49432.7659 -27250.0547 309.9727 -74.5815 -58.5883 309836.5546 -22.2858 -22.4145 PRESSURE: 46433500 -563.783 -35.4156 157.205 -35.4156 -472.463 -39.2447 157.205 -39.2447 -831.28 GPRESSURE: 46433500 -480.052 49.3033 155.83 -118.916 -457.446 -10.7534 96.0632 -169.131 -882.278 PRESSAVG: 46433500 -69.1119 1.701 -48.6444 1.701 61.8965 -3.27796 -48.6444 -3.27796 19.8006 GPRESSAVG: 46433500 -70.1595 1.23844 -50.1802 3.98808 61.6837 -4.04281 -49.3524 -1.91341 19.7883 TIMING: 46433500 CPU: 33623.3, 0.00843735/step Wall: 33623.3, 0.00843735/step, 8.35883 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46433500 1883.9379 10253.0328 6871.9590 90.8276 -67906.2887 -744.4355 0.0000 0.0000 21891.5422 -27659.4247 309.4082 -49550.9669 -27487.3688 308.5621 -622.5085 -606.5921 310040.4270 4.1951 3.7708 LDB: ============= START OF LOAD BALANCING ============== 33625.3 LDB: ============== END OF LOAD BALANCING =============== 33625.3 LDB: =============== DONE WITH MIGRATION ================ 33625.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33625.6 LDB: Largest compute 278 load 0.041153 is 13.7% of average load 0.300978 LDB: Average compute 0.010269 is 3.4% of average load 0.300978 LDB: TIME 33625.6 LOAD: AVG 0.300978 MAX 0.332236 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33625.6 LOAD: AVG 0.300978 MAX 0.332236 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33625.6 LOAD: AVG 0.300978 MAX 0.317204 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33625.6 LDB: =============== DONE WITH MIGRATION ================ 33625.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46434000 247.876 -183.963 181.22 -183.963 356.699 -49.3565 181.22 -49.3565 226.057 GPRESSURE: 46434000 154.099 -235.213 129.596 103.811 422.712 -70.9925 -45.0069 101.256 307.257 PRESSAVG: 46434000 -98.481 -44.5839 -55.593 -44.5839 83.3869 4.89235 -55.593 4.89235 -9.96513 GPRESSAVG: 46434000 -98.129 -44.0713 -52.4673 -43.4122 82.6204 3.94104 -57.1851 7.15671 -10.7207 TIMING: 46434000 CPU: 33627.5, 0.00844387/step Wall: 33627.5, 0.00844387/step, 8.36412 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46434000 1870.3097 10256.0686 6842.7053 89.4067 -67803.9103 -692.2204 0.0000 0.0000 21820.1260 -27617.5143 308.3989 -49437.6403 -27456.1251 307.9966 276.8771 294.6894 310408.4179 -8.3531 -8.7431 PRESSURE: 46434500 -513.152 43.7201 312.421 43.7201 43.8243 84.6968 312.421 84.6968 -486.625 GPRESSURE: 46434500 -564.51 120.228 142.852 124.506 19.8291 184.495 275.023 2.06411 -360.871 PRESSAVG: 46434500 -82.4944 8.69478 81.0518 8.69478 79.8972 -1.36411 81.0518 -1.36411 8.75642 GPRESSAVG: 46434500 -82.554 8.45433 79.3831 7.67686 81.9624 -1.3672 82.9797 -5.06009 10.0376 TIMING: 46434500 CPU: 33631.7, 0.00842079/step Wall: 33631.7, 0.00842079/step, 8.34009 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46434500 1892.3868 10474.2705 6861.0173 74.8366 -67777.0940 -753.4647 0.0000 0.0000 21985.5710 -27242.4765 310.7372 -49228.0474 -27058.5266 309.5586 -318.6510 -301.8507 311065.6906 2.0531 3.1487 WRITING COORDINATES TO DCD FILE AT STEP 46435000 WRITING COORDINATES TO RESTART FILE AT STEP 46435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46435000 11.5959 -0.350327 134.181 -0.350327 736.346 27.3502 134.181 27.3502 -415.14 GPRESSURE: 46435000 42.0558 8.13342 238.978 46.3163 637.374 63.9359 40.335 149.807 -318.283 PRESSAVG: 46435000 44.6817 34.3442 3.36686 34.3442 -8.38219 -19.2842 3.36686 -19.2842 -1.6097 GPRESSAVG: 46435000 44.4649 31.9665 2.69274 35.8401 -9.46809 -19.3254 4.93842 -18.492 -0.87749 TIMING: 46435000 CPU: 33635.9, 0.00844856/step Wall: 33635.9, 0.00844856/step, 8.36642 hours remaining, 3875.238281 MB of memory 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 1954.1039 10474.2465 6761.7129 67.8558 -68175.7142 -440.8987 0.0000 0.0000 21960.5354 -27398.1583 310.3834 -49358.6937 -27220.8582 309.6505 110.9338 120.3823 309100.2847 11.5633 11.3731 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46435000 LDB: ============= START OF LOAD BALANCING ============== 33638.8 LDB: ============== END OF LOAD BALANCING =============== 33638.8 LDB: =============== DONE WITH MIGRATION ================ 33638.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33639.1 LDB: Largest compute 3196 load 0.040279 is 13.4% of average load 0.300392 LDB: Average compute 0.010239 is 3.4% of average load 0.300392 LDB: TIME 33639.1 LOAD: AVG 0.300392 MAX 0.319929 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33639.1 LOAD: AVG 0.300392 MAX 0.319929 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33639.1 LOAD: AVG 0.300392 MAX 0.316481 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33639.1 LDB: =============== DONE WITH MIGRATION ================ 33639.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46435500 3.14318 86.1483 49.644 86.1483 152.079 173.735 49.644 173.735 663.217 GPRESSURE: 46435500 89.7959 303.837 78.5001 67.2007 124.172 283.854 -96.7005 22.6467 630.2 PRESSAVG: 46435500 -77.1383 11.247 10.6561 11.247 60.8167 22.631 10.6561 22.631 -0.645633 GPRESSAVG: 46435500 -75.6078 10.7049 9.65309 7.15574 62.7782 22.536 10.4081 22.8542 -1.60897 TIMING: 46435500 CPU: 33640.1, 0.00841245/step Wall: 33640.1, 0.00841245/step, 8.3295 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46435500 1842.9774 10444.6443 6781.1934 85.0851 -68096.8566 -431.5734 0.0000 0.0000 22066.3160 -27308.2137 311.8784 -49374.5298 -27138.5401 310.7477 272.8130 281.3892 308767.6488 -5.6557 -4.8129 PRESSURE: 46436000 386.026 413.57 -115.167 413.57 291.983 76.9264 -115.167 76.9264 -185.163 GPRESSURE: 46436000 276.299 465.296 -128.101 263.695 320.966 44.2019 -184.549 271.014 -57.3428 PRESSAVG: 46436000 -59.2186 -28.2444 9.59774 -28.2444 43.0471 16.4749 9.59774 16.4749 -2.15738 GPRESSAVG: 46436000 -57.5721 -30.4355 9.76784 -26.9597 44.7188 15.3714 11.0978 19.0385 -1.45297 TIMING: 46436000 CPU: 33644.4, 0.00843397/step Wall: 33644.4, 0.00843397/step, 8.34963 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46436000 1856.3670 10273.0965 6818.8983 91.8526 -67440.3525 -914.1532 0.0000 0.0000 21912.3389 -27401.9524 309.7022 -49314.2913 -27229.4766 309.7724 164.2819 179.9742 310885.6257 -6.1096 -4.7687 PRESSURE: 46436500 -457.107 113.874 353.044 113.874 303.181 515.158 353.044 515.158 327.707 GPRESSURE: 46436500 -303.925 121.644 417.813 237.848 285.688 452.928 288.43 448.441 269.04 PRESSAVG: 46436500 -27.4872 -9.8567 5.40557 -9.8567 31.8754 18.4977 5.40557 18.4977 0.892635 GPRESSAVG: 46436500 -25.5762 -6.8887 5.22798 -13.3288 29.7772 19.4026 6.58467 18.9844 0.666673 TIMING: 46436500 CPU: 33648.6, 0.00846166/step Wall: 33648.6, 0.00846166/step, 8.37587 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46436500 1835.2583 10414.5044 6815.6318 75.4303 -67729.2969 -604.4290 0.0000 0.0000 21973.1821 -27219.7191 310.5621 -49192.9012 -27051.3688 310.2410 57.9270 83.6009 310420.6946 1.7603 1.6226 LDB: ============= START OF LOAD BALANCING ============== 33652.3 LDB: ============== END OF LOAD BALANCING =============== 33652.3 LDB: =============== DONE WITH MIGRATION ================ 33652.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33652.6 LDB: Largest compute 586 load 0.042934 is 14.3% of average load 0.301001 LDB: Average compute 0.010261 is 3.4% of average load 0.301001 LDB: TIME 33652.6 LOAD: AVG 0.301001 MAX 0.32755 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33652.6 LOAD: AVG 0.301001 MAX 0.32755 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33652.6 LOAD: AVG 0.301001 MAX 0.317489 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33652.6 LDB: =============== DONE WITH MIGRATION ================ 33652.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46437000 742.594 460.953 -5.35002 460.953 163.388 38.9623 -5.35002 38.9623 -298.679 GPRESSURE: 46437000 765.575 399.718 -175.214 320.227 97.7145 -93.5942 -42.627 -29.4838 -186.293 PRESSAVG: 46437000 -25.2342 -33.5488 -47.1128 -33.5488 -3.57137 -64.134 -47.1128 -64.134 -19.3856 GPRESSAVG: 46437000 -26.4009 -36.94 -46.9378 -33.3478 -2.8635 -66.0935 -45.7584 -65.1516 -18.2561 TIMING: 46437000 CPU: 33652.8, 0.00850115/step Wall: 33652.8, 0.00850116/step, 8.41378 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46437000 1832.6000 10344.8961 6790.1121 74.8185 -67805.8066 -548.6629 0.0000 0.0000 21922.9473 -27389.0954 309.8521 -49312.0427 -27217.3967 310.6100 202.4342 225.6654 311285.6554 -16.0637 -15.8401 PRESSURE: 46437500 -391.805 -59.3564 30.754 -59.3564 -332.106 -171.202 30.754 -171.202 -1110.85 GPRESSURE: 46437500 -343.035 -31.6716 -2.157 -162.486 -403.022 -147.056 22.7334 -276.146 -1111.8 PRESSAVG: 46437500 82.8653 -9.40978 -20.3798 -9.40978 -27.8434 -2.59589 -20.3798 -2.59589 3.16091 GPRESSAVG: 46437500 84.5148 -9.28986 -18.732 -9.23693 -29.0661 -1.99621 -21.6633 -0.767965 0.26412 TIMING: 46437500 CPU: 33657, 0.00839011/step Wall: 33657, 0.00839011/step, 8.30271 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46437500 1944.9698 10395.9541 6815.0563 95.0228 -67780.7528 -737.8254 0.0000 0.0000 22025.4171 -27242.1580 311.3004 -49267.5751 -27074.2784 309.7485 -611.5866 -619.2847 310795.8840 19.3943 18.5709 PRESSURE: 46438000 88.9383 147.05 -279.777 147.05 -632.826 142.091 -279.777 142.091 178.453 GPRESSURE: 46438000 2.32815 301.696 -345.267 172.286 -462.989 9.21414 -212.424 163.289 28.6429 PRESSAVG: 46438000 -7.22057 5.75461 -97.6888 5.75461 8.37773 2.23466 -97.6888 2.23466 -10.181 GPRESSAVG: 46438000 -8.22911 4.13673 -96.6829 3.37184 10.2444 3.83268 -97.5572 2.52224 -8.96606 TIMING: 46438000 CPU: 33661.2, 0.0083867/step Wall: 33661.2, 0.0083867/step, 8.29817 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46438000 1881.6235 10311.9118 6803.8690 82.6501 -67711.2418 -782.5065 0.0000 0.0000 21854.2727 -27559.4212 308.8815 -49413.6939 -27395.7090 309.8139 -121.8116 -144.0060 310434.9300 -3.0080 -2.3169 LDB: ============= START OF LOAD BALANCING ============== 33665.7 LDB: ============== END OF LOAD BALANCING =============== 33665.7 LDB: =============== DONE WITH MIGRATION ================ 33665.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33666.1 LDB: Largest compute 1106 load 0.040511 is 13.5% of average load 0.300482 LDB: Average compute 0.010263 is 3.4% of average load 0.300482 LDB: TIME 33666.1 LOAD: AVG 0.300482 MAX 0.320328 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33666.1 LOAD: AVG 0.300482 MAX 0.320328 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33666.1 LOAD: AVG 0.300482 MAX 0.316443 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33666.1 LDB: =============== DONE WITH MIGRATION ================ 33666.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46438500 -35.914 -98.3108 -574.328 -98.3108 -402.655 5.49082 -574.328 5.49082 127.927 GPRESSURE: 46438500 -44.7244 61.7489 -555.493 279.861 -452.204 133.587 -481.624 58.365 246.739 PRESSAVG: 46438500 75.1611 4.11814 -26.4028 4.11814 -43.4445 43.2847 -26.4028 43.2847 47.0081 GPRESSAVG: 46438500 74.6627 6.02105 -27.8461 4.1978 -44.0429 42.4401 -25.1978 43.1688 46.8751 TIMING: 46438500 CPU: 33665.5, 0.00845067/step Wall: 33665.5, 0.00845067/step, 8.3603 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46438500 1833.2247 10422.6763 6876.6844 77.9785 -68073.1120 -535.0327 0.0000 0.0000 21968.0083 -27429.5726 310.4890 -49397.5809 -27255.3364 309.9532 -103.5473 -83.3962 309860.7210 26.2416 25.8316 PRESSURE: 46439000 67.4938 437.526 -88.6086 437.526 -158.471 -170.449 -88.6086 -170.449 -48.0599 GPRESSURE: 46439000 19.5828 271.109 -73.8563 126.507 -5.9982 -147.678 -115.467 -205.1 -120.748 PRESSAVG: 46439000 37.1138 -1.54469 36.1194 -1.54469 -20.3111 45.3926 36.1194 45.3926 27.8207 GPRESSAVG: 46439000 35.3499 -1.95511 35.9244 -1.65609 -20.2451 44.685 35.5252 44.4937 26.6633 TIMING: 46439000 CPU: 33669.7, 0.00843306/step Wall: 33669.7, 0.00843306/step, 8.34171 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46439000 1944.2883 10324.6080 6851.8941 101.2371 -67919.6082 -633.8322 0.0000 0.0000 21933.1801 -27398.2327 309.9967 -49331.4128 -27230.2748 309.8166 -46.3456 -35.7212 311085.7560 14.8745 13.9227 PRESSURE: 46439500 -138.712 121.566 337.379 121.566 -64.7844 -69.0875 337.379 -69.0875 -461.891 GPRESSURE: 46439500 -42.5324 79.3412 201.548 171.047 -173.589 -70.0051 346.143 -86.4826 -441.468 PRESSAVG: 46439500 44.118 44.7047 -21.1752 44.7047 -35.3607 -0.145043 -21.1752 -0.145043 -9.93451 GPRESSAVG: 46439500 43.8091 45.0584 -20.5849 43.882 -35.2044 0.1806 -20.5186 2.24669 -9.90637 TIMING: 46439500 CPU: 33673.9, 0.00843976/step Wall: 33673.9, 0.00843975/step, 8.34715 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46439500 1907.5948 10331.1637 6826.1051 75.1949 -67953.6160 -512.2478 0.0000 0.0000 21858.5695 -27467.2358 308.9422 -49325.8053 -27302.9990 309.8226 -221.7959 -219.1965 310346.2009 -0.3924 -0.4339 LDB: ============= START OF LOAD BALANCING ============== 33679.3 LDB: ============== END OF LOAD BALANCING =============== 33679.3 LDB: =============== DONE WITH MIGRATION ================ 33679.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33679.6 LDB: Largest compute 1194 load 0.042318 is 14.1% of average load 0.299701 LDB: Average compute 0.010230 is 3.4% of average load 0.299701 LDB: TIME 33679.6 LOAD: AVG 0.299701 MAX 0.324249 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33679.6 LOAD: AVG 0.299701 MAX 0.324249 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33679.6 LOAD: AVG 0.299701 MAX 0.315273 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33679.6 LDB: =============== DONE WITH MIGRATION ================ 33679.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46440000 WRITING COORDINATES TO RESTART FILE AT STEP 46440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46440000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46440000 -385.205 290.172 -27.8997 290.172 -134.736 -140.909 -27.8997 -140.909 -486.756 GPRESSURE: 46440000 -283.648 209.015 -219.811 269.283 -191.977 -93.6816 104.841 -31.7284 -432.85 PRESSAVG: 46440000 58.716 21.9283 -1.55389 21.9283 28.8847 -18.6464 -1.55389 -18.6464 -19.0785 GPRESSAVG: 46440000 58.9798 21.4863 -2.70776 20.9729 30.4513 -19.0424 -0.461032 -19.1183 -19.0253 TIMING: 46440000 CPU: 33678.1, 0.00851024/step Wall: 33678.1, 0.00851024/step, 8.41569 hours remaining, 3875.238281 MB of memory 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 1856.6067 10437.3737 6811.2073 67.6097 -67762.9313 -750.2039 0.0000 0.0000 21964.6334 -27375.7044 310.4413 -49340.3377 -27214.7046 309.3711 -335.5657 -302.8248 312009.4769 22.8408 23.4686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46440000 PRESSURE: 46440500 129.475 141.918 187.352 141.918 -246.634 -316.981 187.352 -316.981 251.382 GPRESSURE: 46440500 149.185 3.41504 219.292 -31.0608 -204.096 -356.648 154.554 -347.479 280.531 PRESSAVG: 46440500 33.6224 40.3343 -14.4601 40.3343 27.9146 18.7222 -14.4601 18.7222 15.0779 GPRESSAVG: 46440500 34.1115 42.8902 -12.4098 35.759 26.5733 20.4778 -16.4432 17.4858 14.9189 TIMING: 46440500 CPU: 33682.4, 0.00847818/step Wall: 33682.4, 0.00847818/step, 8.3828 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46440500 1821.3094 10244.8883 6832.6092 108.4433 -67909.5316 -681.6254 0.0000 0.0000 22064.5069 -27519.4000 311.8529 -49583.9069 -27352.9259 310.0570 44.7411 75.2064 309700.1045 25.5383 25.2012 PRESSURE: 46441000 114.168 -265.21 -163.25 -265.21 267.635 29.8504 -163.25 29.8504 330.031 GPRESSURE: 46441000 68.1047 -288.427 -357.099 -209.087 361.154 40.3863 -30.4493 47.1192 348.651 PRESSAVG: 46441000 -19.8253 14.6788 22.4591 14.6788 76.0363 -52.8597 22.4591 -52.8597 10.166 GPRESSAVG: 46441000 -19.1294 13.4513 19.7049 17.3775 76.061 -53.4546 22.8654 -51.3385 10.6059 TIMING: 46441000 CPU: 33686.6, 0.00847841/step Wall: 33686.6, 0.00847841/step, 8.38185 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46441000 1833.4972 10352.5462 6795.7379 83.0214 -67633.5328 -758.7779 0.0000 0.0000 21896.2834 -27431.2246 309.4752 -49327.5080 -27268.6405 309.2413 237.2777 259.3034 310454.8258 22.1257 22.5125 PRESSURE: 46441500 -103.41 207.962 243.682 207.962 134.304 138.489 243.682 138.489 -32.9324 GPRESSURE: 46441500 -158.78 328.333 313.394 170.555 224.765 277.405 468.77 49.613 -39.0508 PRESSAVG: 46441500 -38.661 -7.89064 -32.1631 -7.89064 89.2458 -13.0921 -32.1631 -13.0921 10.6161 GPRESSAVG: 46441500 -35.6242 -6.95935 -31.1075 -7.20949 88.6538 -12.6171 -32.6478 -13.2917 8.54386 TIMING: 46441500 CPU: 33690.9, 0.00846487/step Wall: 33690.9, 0.00846487/step, 8.36729 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46441500 1838.4179 10264.4178 6835.9434 89.1045 -67794.3728 -591.9465 0.0000 0.0000 22027.8661 -27330.5694 311.3350 -49358.4356 -27163.9195 309.5514 -0.6795 8.9780 310719.2561 20.4003 20.5245 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 1378 load 0.040969 is 13.6% of average load 0.301499 LDB: Average compute 0.010261 is 3.4% of average load 0.301499 LDB: TIME 33693.2 LOAD: AVG 0.301499 MAX 0.330446 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33693.2 LOAD: AVG 0.301499 MAX 0.330446 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33693.2 LOAD: AVG 0.301499 MAX 0.31765 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33693.2 LDB: =============== DONE WITH MIGRATION ================ 33693.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46442000 -127.692 -306.304 101.277 -306.304 -39.0544 222.435 101.277 222.435 -314.688 GPRESSURE: 46442000 -187.009 14.0429 60.8564 -231.112 -28.5997 68.1412 8.78233 126.693 -236.533 PRESSAVG: 46442000 -4.00996 31.8995 10.2297 31.8995 47.7311 36.9358 10.2297 36.9358 -33.5857 GPRESSAVG: 46442000 -5.29089 32.3332 10.2737 31.3765 47.3559 36.2919 11.1843 36.841 -32.8114 TIMING: 46442000 CPU: 33695.1, 0.0084602/step Wall: 33695.1, 0.00846021/step, 8.3615 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46442000 1904.5675 10349.2668 6823.2123 74.2208 -67682.4344 -674.8080 0.0000 0.0000 22156.9263 -27049.0487 313.1591 -49205.9750 -26871.9736 310.2563 -160.4782 -150.7142 311068.1990 3.3785 3.0845 PRESSURE: 46442500 -427.914 54.0449 -271.832 54.0449 -745.007 -19.3532 -271.832 -19.3532 -44.7077 GPRESSURE: 46442500 -427.738 -40.7757 -250.264 -72.6658 -617.844 -192.263 -129.609 -35.5259 -135.436 PRESSAVG: 46442500 -12.2115 41.3026 -65.9243 41.3026 -14.3922 32.0811 -65.9243 32.0811 24.2076 GPRESSAVG: 46442500 -11.3235 39.1853 -65.2546 42.1549 -13.8228 31.4228 -67.479 32.8459 23.3999 TIMING: 46442500 CPU: 33699.3, 0.00842544/step Wall: 33699.3, 0.00842544/step, 8.32597 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46442500 1897.5041 10305.5560 6829.4071 82.1373 -67463.5935 -814.3202 0.0000 0.0000 22016.2317 -27147.0775 311.1705 -49163.3092 -26976.4202 311.7105 -405.8763 -393.6730 311161.7975 -0.7987 -0.5821 PRESSURE: 46443000 7.93126 -289.232 -178.064 -289.232 436.69 113.648 -178.064 113.648 -341.494 GPRESSURE: 46443000 98.0258 -338.433 -340.331 -106.981 456.875 8.18918 -82.2631 275.255 -442.011 PRESSAVG: 46443000 -5.91368 11.3235 -96.313 11.3235 31.8305 54.4242 -96.313 54.4242 -5.25242 GPRESSAVG: 46443000 -6.69443 11.8485 -95.9913 13.0462 30.2247 56.1221 -98.0924 54.7144 -5.01386 TIMING: 46443000 CPU: 33703.5, 0.00843917/step Wall: 33703.5, 0.00843916/step, 8.33836 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46443000 1849.9384 10359.0864 6774.8399 92.6589 -67606.8864 -811.4629 0.0000 0.0000 21719.2952 -27622.5305 306.9737 -49341.8257 -27457.4451 309.8421 34.3759 37.6299 310858.9224 6.8881 6.1721 LDB: ============= START OF LOAD BALANCING ============== 33706.3 LDB: ============== END OF LOAD BALANCING =============== 33706.3 LDB: =============== DONE WITH MIGRATION ================ 33706.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33706.7 LDB: Largest compute 1114 load 0.044008 is 14.6% of average load 0.300858 LDB: Average compute 0.010244 is 3.4% of average load 0.300858 LDB: TIME 33706.7 LOAD: AVG 0.300858 MAX 0.32821 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33706.7 LOAD: AVG 0.300858 MAX 0.32821 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33706.7 LOAD: AVG 0.300858 MAX 0.317028 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33706.7 LDB: =============== DONE WITH MIGRATION ================ 33706.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46443500 -457.672 -295.114 480.411 -295.114 -91.2263 481.705 480.411 481.705 -75.0286 GPRESSURE: 46443500 -494.952 -253.18 525.38 -261.284 41.2621 516.481 246.964 291.364 -164.456 PRESSAVG: 46443500 -71.7716 8.55127 6.16295 8.55127 70.076 41.7798 6.16295 41.7798 0.855143 GPRESSAVG: 46443500 -72.6903 8.73411 5.00504 6.79522 70.6427 41.863 5.10279 39.0176 1.50365 TIMING: 46443500 CPU: 33707.7, 0.00844086/step Wall: 33707.7, 0.00844086/step, 8.33887 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46443500 1886.2475 10309.7801 6777.0968 88.8396 -67703.6682 -724.5191 0.0000 0.0000 21744.5299 -27621.6934 307.3304 -49366.2232 -27447.9992 308.3851 -207.9756 -206.0487 310112.2522 -0.2802 -0.1813 PRESSURE: 46444000 -755.875 43.0623 50.8824 43.0623 -1157.44 139.993 50.8824 139.993 -241.008 GPRESSURE: 46444000 -643.834 155.949 -7.46093 -24.5359 -1040.64 117.209 170.284 254.462 -384.817 PRESSAVG: 46444000 -63.3978 20.7298 63.6603 20.7298 -8.21281 -35.6453 63.6603 -35.6453 3.94763 GPRESSAVG: 46444000 -61.1726 21.6692 63.2976 20.7966 -8.14783 -36.9507 63.1912 -35.811 4.65101 TIMING: 46444000 CPU: 33712, 0.00848194/step Wall: 33712, 0.00848194/step, 8.37827 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46444000 1892.1291 10217.7358 6854.3209 78.2324 -67505.1591 -984.4777 0.0000 0.0000 21928.7860 -27518.4325 309.9346 -49447.2185 -27337.7056 308.1756 -718.1080 -689.7649 310936.0534 -22.5543 -21.5565 PRESSURE: 46444500 -487.928 566.009 -573.55 566.009 -516.772 -190.24 -573.55 -190.24 -17.2942 GPRESSURE: 46444500 -488.734 487.877 -569.71 433.724 -367.299 -105.321 -355.62 -151.676 -22.8891 PRESSAVG: 46444500 -16.1308 25.0156 5.41562 25.0156 -3.09887 16.3308 5.41562 16.3308 21.9871 GPRESSAVG: 46444500 -15.8649 26.5954 3.80308 23.2525 -4.37053 17.9041 6.26867 18.4836 21.8347 TIMING: 46444500 CPU: 33716.2, 0.00848058/step Wall: 33716.2, 0.00848058/step, 8.37575 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46444500 1875.9524 10380.1917 6807.3942 82.9579 -67921.6038 -711.2241 0.0000 0.0000 22031.2001 -27455.1317 311.3821 -49486.3318 -27279.5360 308.8401 -340.6647 -292.9741 310638.2020 0.9192 0.5331 LDB: ============= START OF LOAD BALANCING ============== 33719.9 LDB: ============== END OF LOAD BALANCING =============== 33719.9 LDB: =============== DONE WITH MIGRATION ================ 33719.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33720.2 LDB: Largest compute 1194 load 0.041676 is 13.9% of average load 0.299837 LDB: Average compute 0.010232 is 3.4% of average load 0.299837 LDB: TIME 33720.2 LOAD: AVG 0.299837 MAX 0.321179 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33720.2 LOAD: AVG 0.299837 MAX 0.321179 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33720.2 LOAD: AVG 0.299837 MAX 0.315505 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33720.2 LDB: =============== DONE WITH MIGRATION ================ 33720.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46445000 WRITING COORDINATES TO RESTART FILE AT STEP 46445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46445000 65.1582 79.8779 163.491 79.8779 163.687 -40.4681 163.491 -40.4681 -376.53 GPRESSURE: 46445000 102.205 108.131 86.2414 13.678 97.0447 78.4544 77.0988 77.6176 -294.671 PRESSAVG: 46445000 -0.0149179 -1.55787 -8.57867 -1.55787 -9.04275 -66.1839 -8.57867 -66.1839 5.34212 GPRESSAVG: 46445000 0.349563 -2.233 -8.54586 -2.69466 -9.93312 -66.4779 -10.5647 -66.1571 6.25116 TIMING: 46445000 CPU: 33720.5, 0.00852307/step Wall: 33720.5, 0.00852307/step, 8.41653 hours remaining, 3875.238281 MB of memory 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 1842.6888 10498.4433 6838.2837 86.0174 -67944.6429 -624.3569 0.0000 0.0000 21994.1996 -27309.3670 310.8592 -49303.5666 -27138.8322 309.2310 -49.2281 -31.8072 310704.3842 -1.2385 -1.1108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46445000 PRESSURE: 46445500 -808.871 212.618 248.821 212.618 171.991 104.418 248.821 104.418 -302.334 GPRESSURE: 46445500 -715.012 291.192 245.658 -39.6614 74.8705 -10.0196 45.7705 1.59434 -225.374 PRESSAVG: 46445500 -77.7287 -20.6457 -34.4159 -20.6457 40.3849 8.65378 -34.4159 8.65378 2.00302 GPRESSAVG: 46445500 -78.0839 -19.9408 -34.4988 -19.6283 38.8449 7.85553 -33.521 7.66617 3.04753 TIMING: 46445500 CPU: 33724.7, 0.00843726/step Wall: 33724.7, 0.00843726/step, 8.33062 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46445500 1876.6884 10437.2934 6888.8260 80.3486 -67661.9357 -725.5457 0.0000 0.0000 21912.2192 -27192.1057 309.7005 -49104.3249 -27023.2954 310.5618 -313.0713 -288.5055 311707.0670 -11.7803 -12.0638 PRESSURE: 46446000 -23.9206 -29.2064 -26.1983 -29.2064 -98.8489 38.6017 -26.1983 38.6017 295.106 GPRESSURE: 46446000 39.1777 5.15867 8.77662 -131.902 -99.31 157.747 36.04 -17.3789 259.976 PRESSAVG: 46446000 -32.2232 23.1102 39.6118 23.1102 5.25627 54.8699 39.6118 54.8699 30.4661 GPRESSAVG: 46446000 -32.9198 21.7452 40.5194 20.5893 6.29773 57.086 39.8211 53.92 31.5762 TIMING: 46446000 CPU: 33728.9, 0.0083991/step Wall: 33728.9, 0.0083991/step, 8.29178 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46446000 1852.7993 10391.0601 6868.1032 84.6032 -67748.1951 -711.7042 0.0000 0.0000 21922.7276 -27340.6061 309.8490 -49263.3336 -27165.7712 310.3449 57.4456 66.6147 310560.4178 1.1664 1.6514 LDB: ============= START OF LOAD BALANCING ============== 33733.4 LDB: ============== END OF LOAD BALANCING =============== 33733.4 LDB: =============== DONE WITH MIGRATION ================ 33733.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33733.7 LDB: Largest compute 1194 load 0.043329 is 14.5% of average load 0.298047 LDB: Average compute 0.010180 is 3.4% of average load 0.298047 LDB: TIME 33733.7 LOAD: AVG 0.298047 MAX 0.320762 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33733.7 LOAD: AVG 0.298047 MAX 0.320762 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33733.7 LOAD: AVG 0.298047 MAX 0.314291 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33733.7 LDB: =============== DONE WITH MIGRATION ================ 33733.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46446500 -31.4395 581.381 -273.248 581.381 -65.9001 377.509 -273.248 377.508 660.746 GPRESSURE: 46446500 91.4647 538.015 -290.23 190.652 -62.3837 428.496 106.278 339.511 631.831 PRESSAVG: 46446500 7.42017 68.7754 -0.367346 68.7754 -45.6634 18.9925 -0.367346 18.9925 -37.4168 GPRESSAVG: 46446500 9.62654 65.6763 0.608231 71.422 -44.6682 19.8323 -1.18191 20.1037 -37.1273 TIMING: 46446500 CPU: 33733.1, 0.00842754/step Wall: 33733.1, 0.00842754/step, 8.31868 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46446500 1811.4041 10348.4755 6823.4861 84.9157 -67771.3197 -666.5943 0.0000 0.0000 22022.8480 -27346.7846 311.2641 -49369.6326 -27169.0175 309.7360 187.8023 220.3039 311069.2332 -25.2200 -24.0563 PRESSURE: 46447000 -198.654 11.7577 -31.8516 11.7577 -425.304 297.706 -31.8516 297.706 -275.474 GPRESSURE: 46447000 -179.145 3.08723 94.5407 61.2762 -400.998 271.837 -156.996 365.967 -228.219 PRESSAVG: 46447000 38.8894 22.814 13.3721 22.814 12.4813 -34.0805 13.3721 -34.0805 -7.13573 GPRESSAVG: 46447000 40.3368 24.3101 14.5319 21.5206 10.6848 -36.1387 14.8033 -34.9048 -6.90695 TIMING: 46447000 CPU: 33737.3, 0.00839042/step Wall: 33737.3, 0.00839042/step, 8.28088 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46447000 1834.7901 10379.2463 6829.9625 84.0718 -67662.3462 -714.6775 0.0000 0.0000 21940.6594 -27308.2936 310.1024 -49248.9530 -27131.8820 310.1286 -299.8106 -269.4543 310753.6376 14.7450 14.7049 PRESSURE: 46447500 241.879 -227.438 567.279 -227.438 146.726 -117.353 567.279 -117.353 680.393 GPRESSURE: 46447500 281.935 -173.561 648.996 -84.7767 209.164 96.3922 747.459 -137.056 673.019 PRESSAVG: 46447500 -38.4915 20.6679 75.5962 20.6679 49.6908 14.1502 75.5962 14.1502 -7.21551 GPRESSAVG: 46447500 -37.2675 21.6741 75.5529 19.0871 50.5759 15.251 74.4788 14.0895 -8.75835 TIMING: 46447500 CPU: 33741.5, 0.00841534/step Wall: 33741.5, 0.00841534/step, 8.3043 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46447500 1864.9884 10327.1811 6803.9817 88.8276 -67809.0919 -471.1838 0.0000 0.0000 22135.5599 -27059.7370 312.8571 -49195.2969 -26886.1075 311.3210 356.3327 388.0394 310727.9297 1.3279 1.5167 LDB: ============= START OF LOAD BALANCING ============== 33746.9 LDB: ============== END OF LOAD BALANCING =============== 33746.9 LDB: =============== DONE WITH MIGRATION ================ 33746.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33747.2 LDB: Largest compute 130 load 0.042275 is 14.0% of average load 0.300970 LDB: Average compute 0.010254 is 3.4% of average load 0.300970 LDB: TIME 33747.2 LOAD: AVG 0.30097 MAX 0.328415 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33747.2 LOAD: AVG 0.30097 MAX 0.328415 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33747.2 LOAD: AVG 0.30097 MAX 0.316678 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33747.3 LDB: =============== DONE WITH MIGRATION ================ 33747.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46448000 159.424 275.719 183.445 275.719 -109.714 -366.6 183.445 -366.6 135.659 GPRESSURE: 46448000 181.128 278.02 137.377 193.157 -90.4623 -376.789 83.8988 -316.92 146.879 PRESSAVG: 46448000 1.8291 -1.84358 60.2089 -1.84358 102.599 28.226 60.2089 28.226 22.1838 GPRESSAVG: 46448000 3.93193 -2.60415 60.4566 0.246905 101.133 28.2201 59.3749 27.0309 21.5221 TIMING: 46448000 CPU: 33745.8, 0.00854359/step Wall: 33745.8, 0.0085436/step, 8.42968 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46448000 1908.1064 10360.3785 6840.5275 78.8891 -67886.1241 -492.8965 0.0000 0.0000 22218.3913 -26972.7277 314.0278 -49191.1190 -26791.7197 312.1447 61.7898 79.1815 310714.6736 42.2038 42.1955 PRESSURE: 46448500 158.241 331.013 -61.268 331.013 -135.087 -348.93 -61.268 -348.93 -443.053 GPRESSURE: 46448500 200.421 149.815 -31.8137 393.128 -105.273 -208.74 4.02113 -332.889 -485.344 PRESSAVG: 46448500 -89.2396 31.6297 11.1915 31.6297 68.9905 0.674639 11.1915 0.674639 -9.64405 GPRESSAVG: 46448500 -88.9758 33.4299 11.3867 32.9875 69.7479 0.406929 9.28928 4.25666 -8.85231 TIMING: 46448500 CPU: 33750, 0.0084176/step Wall: 33750, 0.0084176/step, 8.30419 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46448500 1834.4485 10459.0892 6860.0930 80.0568 -67407.1304 -784.8312 0.0000 0.0000 22009.9517 -26948.3223 311.0818 -48958.2740 -26779.5211 312.0269 -139.9663 -130.0651 311728.7618 -9.9644 -9.3601 PRESSURE: 46449000 463.272 465.041 101.111 465.041 559.482 175.718 101.111 175.718 570.252 GPRESSURE: 46449000 546.304 320.237 -43.429 364.66 601.581 126.888 228.139 25.2727 478.142 PRESSAVG: 46449000 -31.0707 25.1288 27.9055 25.1288 20.6824 51.092 27.9055 51.092 5.30798 GPRESSAVG: 46449000 -30.982 23.9193 26.8842 25.0825 20.2506 52.4253 30.3652 51.1095 5.78236 TIMING: 46449000 CPU: 33754.2, 0.00840627/step Wall: 33754.2, 0.00840627/step, 8.29186 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46449000 1843.8343 10488.7379 6829.7434 74.4692 -67669.3466 -515.0439 0.0000 0.0000 22008.4255 -26939.1801 311.0602 -48947.6056 -26777.4691 312.2114 531.0024 542.0093 309072.3067 -1.6934 -1.6497 PRESSURE: 46449500 -483.784 -89.9148 247.298 -89.9148 267.483 -59.0722 247.298 -59.0722 -258.789 GPRESSURE: 46449500 -362.244 -157.145 326.183 -127.544 133.426 158.976 229.357 -141.65 -207.19 PRESSAVG: 46449500 -32.5298 -23.2348 -12.7617 -23.2348 -3.2933 -49.7633 -12.7617 -49.7633 2.6362 GPRESSAVG: 46449500 -31.5408 -20.8894 -11.1498 -24.543 -3.62232 -50.797 -13.8715 -49.6334 0.714946 TIMING: 46449500 CPU: 33758.4, 0.00845819/step Wall: 33758.4, 0.00845819/step, 8.34189 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46449500 1887.8386 10519.3908 6801.2140 75.3400 -67785.4543 -603.3446 0.0000 0.0000 21706.2049 -27398.8105 306.7887 -49105.0154 -27227.3080 311.3701 -158.3634 -145.3360 311110.0237 -11.0623 -11.4827 LDB: ============= START OF LOAD BALANCING ============== 33760.4 LDB: ============== END OF LOAD BALANCING =============== 33760.4 LDB: =============== DONE WITH MIGRATION ================ 33760.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33760.7 LDB: Largest compute 3088 load 0.041470 is 13.8% of average load 0.300554 LDB: Average compute 0.010225 is 3.4% of average load 0.300554 LDB: TIME 33760.7 LOAD: AVG 0.300554 MAX 0.323772 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33760.7 LOAD: AVG 0.300554 MAX 0.323772 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33760.7 LOAD: AVG 0.300554 MAX 0.316635 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33760.8 LDB: =============== DONE WITH MIGRATION ================ 33760.8 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 46450000 -210.065 -50.9654 87.6859 -50.9654 152.588 75.2742 87.6859 75.2742 322.987 GPRESSURE: 46450000 -152.315 -111.102 128.261 -11.1438 257.682 15.4419 -137.832 -106.647 189.369 PRESSAVG: 46450000 -31.2602 14.0301 19.7575 14.0301 -31.4432 25.318 19.7575 25.318 21.3068 GPRESSAVG: 46450000 -30.9787 12.4453 18.5548 15.5399 -33.7317 22.9746 20.6379 24.7234 22.0885 TIMING: 46450000 CPU: 33762.7, 0.00844449/step Wall: 33762.7, 0.00844449/step, 8.3272 hours remaining, 3875.238281 MB of memory 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 1886.7543 10181.3771 6790.9828 90.2780 -67819.0277 -606.9744 0.0000 0.0000 21735.6945 -27740.9153 307.2055 -49476.6098 -27563.6842 308.7287 88.5036 98.2455 310286.0229 -13.7989 -14.2073 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46450000 PRESSURE: 46450500 324.709 105.475 165.714 105.475 -445.111 148.967 165.714 148.967 64.266 GPRESSURE: 46450500 297.739 -11.8347 228.023 -174.394 -430.775 -41.0716 44.3165 245.254 126.276 PRESSAVG: 46450500 -55.0471 -51.1552 -17.8026 -51.1552 6.09288 6.76236 -17.8026 6.76236 -18.382 GPRESSAVG: 46450500 -52.8554 -52.7997 -17.8006 -52.6939 4.76017 7.54999 -18.1702 4.83604 -19.5515 TIMING: 46450500 CPU: 33766.9, 0.00839919/step Wall: 33766.9, 0.00839919/step, 8.28137 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46450500 1841.4010 10191.1972 6829.2459 78.7837 -67937.2810 -444.5438 0.0000 0.0000 21768.4714 -27672.7256 307.6688 -49441.1970 -27505.3448 308.0869 -18.7118 -2.2532 311001.6448 -22.4454 -22.5489 PRESSURE: 46451000 291.618 4.50703 248.131 4.50703 255.759 117.825 248.131 117.825 -312.869 GPRESSURE: 46451000 287.902 65.3383 38.4513 -74.8657 262.116 -3.64759 113.27 163.591 -219.383 PRESSAVG: 46451000 -25.5363 -35.1678 -7.64676 -35.1678 -15.0298 -1.02358 -7.64676 -1.02358 -6.97111 GPRESSAVG: 46451000 -25.7373 -36.6718 -7.32494 -35.2576 -13.1713 -0.843777 -8.40252 -1.79656 -7.54868 TIMING: 46451000 CPU: 33771.1, 0.00843974/step Wall: 33771.1, 0.00843974/step, 8.32018 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46451000 1847.7782 10373.0350 6786.9102 94.4072 -67940.1100 -724.7217 0.0000 0.0000 21855.8409 -27706.8601 308.9036 -49562.7010 -27538.7069 308.3351 78.1694 110.2117 309556.3643 -15.8458 -15.4858 LDB: ============= START OF LOAD BALANCING ============== 33773.9 LDB: ============== END OF LOAD BALANCING =============== 33773.9 LDB: =============== DONE WITH MIGRATION ================ 33773.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33774.2 LDB: Largest compute 145 load 0.041747 is 13.8% of average load 0.303123 LDB: Average compute 0.010313 is 3.4% of average load 0.303123 LDB: TIME 33774.2 LOAD: AVG 0.303123 MAX 0.328829 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33774.2 LOAD: AVG 0.303123 MAX 0.328829 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33774.2 LOAD: AVG 0.303123 MAX 0.318862 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33774.2 LDB: =============== DONE WITH MIGRATION ================ 33774.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46451500 -180.52 0.139272 -196.489 0.139272 118.989 173.832 -196.489 173.832 -662.785 GPRESSURE: 46451500 8.15402 -102.084 -243.066 218.157 50.0946 249.994 -225.95 235.062 -696.598 PRESSAVG: 46451500 97.5182 -14.1723 -84.8315 -14.1723 -70.622 36.1652 -84.8315 36.1652 22.2051 GPRESSAVG: 46451500 99.3105 -11.686 -87.4752 -12.6089 -73.1758 34.4055 -84.2482 36.6561 22.4931 TIMING: 46451500 CPU: 33775.3, 0.00846971/step Wall: 33775.3, 0.00846971/step, 8.34855 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46451500 1836.8942 10402.9637 6774.3424 91.5523 -67493.4229 -827.3777 0.0000 0.0000 21946.0794 -27268.9686 310.1790 -49215.0480 -27092.3464 309.6782 -241.4388 -212.7832 310289.6707 16.3671 16.2093 PRESSURE: 46452000 -281.806 -60.7003 -71.1297 -60.7003 -250.378 -28.6293 -71.1297 -28.6293 244.135 GPRESSURE: 46452000 -293.258 -260.825 44.0795 55.5347 -360.703 161.025 -21.1645 -41.0641 368.123 PRESSAVG: 46452000 59.8654 51.6192 -20.3642 51.6192 -56.3645 9.91224 -20.3642 9.91224 19.2808 GPRESSAVG: 46452000 58.3776 52.1176 -19.2856 50.6351 -55.5416 10.5033 -21.3839 10.3008 17.6698 TIMING: 46452000 CPU: 33779.5, 0.00841622/step Wall: 33779.5, 0.00841622/step, 8.29465 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46452000 1812.8321 10274.2605 6820.4503 79.3416 -67569.7433 -804.7733 0.0000 0.0000 22030.3931 -27357.2390 311.3707 -49387.6321 -27186.1705 310.1523 -96.0161 -95.2793 310559.8262 7.5939 6.8353 PRESSURE: 46452500 476.319 -128.511 -324.646 -128.511 592.225 274.088 -324.646 274.088 894.432 GPRESSURE: 46452500 661.689 -99.8621 -198.477 -167.024 445.426 170.014 -222.897 260.526 880.564 PRESSAVG: 46452500 -32.6806 17.2917 -21.1055 17.2917 23.3204 5.16282 -21.1055 5.16282 5.97127 GPRESSAVG: 46452500 -32.7268 16.9652 -22.753 17.4565 23.1471 4.4721 -21.1889 5.55805 5.59184 TIMING: 46452500 CPU: 33783.8, 0.00851912/step Wall: 33783.8, 0.00851912/step, 8.39489 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46452500 1846.5274 10405.5240 6844.1704 82.5833 -67958.4198 -503.4949 0.0000 0.0000 21832.6127 -27450.4970 308.5753 -49283.1096 -27276.5285 310.2248 654.3251 662.5598 309440.8973 -1.1296 -1.3293 LDB: ============= START OF LOAD BALANCING ============== 33787.5 LDB: ============== END OF LOAD BALANCING =============== 33787.5 LDB: =============== DONE WITH MIGRATION ================ 33787.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33787.8 LDB: Largest compute 98 load 0.041320 is 13.7% of average load 0.300979 LDB: Average compute 0.010247 is 3.4% of average load 0.300979 LDB: TIME 33787.8 LOAD: AVG 0.300979 MAX 0.323729 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33787.8 LOAD: AVG 0.300979 MAX 0.323729 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33787.8 LOAD: AVG 0.300979 MAX 0.317441 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33787.8 LDB: =============== DONE WITH MIGRATION ================ 33787.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46453000 15.2877 113.226 -60.2945 113.226 42.2138 132.506 -60.2945 132.506 558.709 GPRESSURE: 46453000 41.24 104.438 -147.958 -23.6829 121.945 188.227 -153.254 127.636 482.135 PRESSAVG: 46453000 17.7401 -11.0066 -41.2237 -11.0066 -17.3537 39.6374 -41.2237 39.6374 7.21402 GPRESSAVG: 46453000 21.0672 -9.70859 -43.7386 -11.4246 -19.6381 38.7226 -41.8331 39.5719 7.20288 TIMING: 46453000 CPU: 33788, 0.00849412/step Wall: 33788, 0.00849412/step, 8.36907 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46453000 1910.3885 10442.6886 6789.7822 82.5761 -67719.0219 -738.2392 0.0000 0.0000 21887.4100 -27344.4158 309.3498 -49231.8257 -27176.9797 309.8820 205.4034 215.1066 310923.8727 2.5335 2.8773 PRESSURE: 46453500 -72.4874 -87.7978 -10.5975 -87.7978 173.289 193.875 -10.5975 193.875 536.802 GPRESSURE: 46453500 -48.4236 -146.884 36.7556 -41.8905 127.484 109.013 116.216 357.371 576.658 PRESSAVG: 46453500 -50.9639 -17.0834 -19.4042 -17.0834 29.7579 14.4529 -19.4042 14.4529 15.8827 GPRESSAVG: 46453500 -51.9556 -18.8247 -19.3423 -16.6588 29.0456 14.5937 -21.5843 13.4546 16.4794 TIMING: 46453500 CPU: 33792.2, 0.00842664/step Wall: 33792.2, 0.00842664/step, 8.30141 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46453500 1870.3867 10456.5716 6829.2356 84.8199 -67673.3214 -758.6108 0.0000 0.0000 21901.3809 -27289.5376 309.5473 -49190.9185 -27119.9348 310.6560 212.5347 218.5727 310143.6820 -1.7744 -2.1435 PRESSURE: 46454000 -184.185 71.6997 -280.449 71.6997 -246.313 -38.064 -280.449 -38.064 49.862 GPRESSURE: 46454000 -2.93916 8.09906 -372.032 -106.935 -260.938 74.9872 -286.085 26.592 -66.1432 PRESSAVG: 46454000 49.7484 -28.7396 -48.0813 -28.7396 -10.2403 -12.5528 -48.0813 -12.5528 -21.3985 GPRESSAVG: 46454000 51.6724 -27.3623 -46.1211 -29.2389 -13.3405 -11.9801 -46.2874 -12.9436 -22.4172 TIMING: 46454000 CPU: 33796.4, 0.00842124/step Wall: 33796.4, 0.00842124/step, 8.29492 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46454000 1819.9727 10366.2770 6831.4041 100.0383 -67901.3580 -683.1482 0.0000 0.0000 21854.5395 -27612.2746 308.8852 -49466.8141 -27449.4045 310.1780 -126.8786 -110.0066 310001.0986 6.0365 5.3049 LDB: ============= START OF LOAD BALANCING ============== 33801 LDB: ============== END OF LOAD BALANCING =============== 33801 LDB: =============== DONE WITH MIGRATION ================ 33801 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33801.3 LDB: Largest compute 98 load 0.041518 is 13.9% of average load 0.299374 LDB: Average compute 0.010251 is 3.4% of average load 0.299374 LDB: TIME 33801.3 LOAD: AVG 0.299374 MAX 0.326229 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33801.3 LOAD: AVG 0.299374 MAX 0.326229 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33801.3 LOAD: AVG 0.299374 MAX 0.31583 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33801.3 LDB: =============== DONE WITH MIGRATION ================ 33801.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46454500 -286.158 279.515 2.39035 279.515 -456.361 -330.672 2.39035 -330.672 172.918 GPRESSURE: 46454500 -354.34 370.487 -241.597 204.115 -360.463 -390.999 9.18155 -364.097 135.846 PRESSAVG: 46454500 -18.614 2.9351 -82.8341 2.9351 33.3824 -72.028 -82.8341 -72.028 9.29016 GPRESSAVG: 46454500 -19.8295 2.84944 -81.1054 3.24022 35.1943 -73.5712 -84.6889 -71.3589 8.69656 TIMING: 46454500 CPU: 33800.7, 0.00848222/step Wall: 33800.7, 0.00848222/step, 8.3538 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46454500 1905.3036 10435.9226 6781.5207 86.4119 -67556.0215 -857.1830 0.0000 0.0000 21949.3676 -27254.6780 310.2255 -49204.0456 -27087.8641 310.3136 -189.8669 -192.9859 310212.1727 8.0196 8.0205 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: 46455000 -460.801 183.353 -221.246 183.353 12.2484 141.616 -221.246 141.616 130.021 GPRESSURE: 46455000 -412.227 169.198 -312.436 176.978 -69.1898 160.605 -61.9764 91.321 192.967 PRESSAVG: 46455000 -24.4471 -107.867 -32.7975 -107.867 4.60522 -83.2162 -32.7975 -83.2162 4.04578 GPRESSAVG: 46455000 -25.3894 -107.216 -33.1043 -105.834 4.47716 -82.0197 -31.89 -81.3668 5.21365 TIMING: 46455000 CPU: 33804.9, 0.00848058/step Wall: 33804.9, 0.00848058/step, 8.35102 hours remaining, 3875.238281 MB of memory 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 1900.4623 10471.4402 6808.2965 85.4584 -67785.0525 -554.3306 0.0000 0.0000 21826.8162 -27246.9095 308.4934 -49073.7257 -27082.7158 310.3877 -106.1771 -96.1498 310428.7032 -5.2654 -5.2329 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46455000 PRESSURE: 46455500 -371.891 289.205 292.274 289.205 -157.404 318.739 292.274 318.739 400.282 GPRESSURE: 46455500 -438.404 506.069 -13.8091 74.6547 73.6447 276.737 207.369 165.075 299.273 PRESSAVG: 46455500 -50.4529 7.46254 6.69905 7.46254 55.3257 -56.41 6.69905 -56.41 2.81358 GPRESSAVG: 46455500 -50.4948 5.10525 6.29339 5.40327 56.107 -55.177 7.43721 -60.3119 3.55292 TIMING: 46455500 CPU: 33809.2, 0.00863233/step Wall: 33809.2, 0.00863233/step, 8.49925 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46455500 1887.4478 10255.1416 6851.9788 89.5768 -67372.3145 -840.7164 0.0000 0.0000 21954.7763 -27174.1095 310.3020 -49128.8858 -27010.5797 310.1906 -43.0043 -21.8287 310781.0733 2.5621 3.0550 LDB: ============= START OF LOAD BALANCING ============== 33814.6 LDB: ============== END OF LOAD BALANCING =============== 33814.6 LDB: =============== DONE WITH MIGRATION ================ 33814.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33815 LDB: Largest compute 140 load 0.041475 is 13.7% of average load 0.301902 LDB: Average compute 0.010291 is 3.4% of average load 0.301902 LDB: TIME 33815 LOAD: AVG 0.301902 MAX 0.325173 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33815 LOAD: AVG 0.301902 MAX 0.325173 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33815 LOAD: AVG 0.301902 MAX 0.31701 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33815 LDB: =============== DONE WITH MIGRATION ================ 33815 Info: useSync: 1 useProxySync: 0 PRESSURE: 46456000 -282.171 -353.818 62.8844 -353.818 -28.4154 -306.294 62.8844 -306.294 -34.7844 GPRESSURE: 46456000 -196.834 -344.262 -46.3315 -307.932 -96.1344 -277.485 -26.5335 -502.843 -21.742 PRESSAVG: 46456000 82.0988 -24.3842 -56.9466 -24.3842 -42.1745 -23.6333 -56.9466 -23.6333 11.5966 GPRESSAVG: 46456000 81.846 -23.415 -58.085 -25.7104 -41.3333 -23.6669 -58.7357 -24.1311 13.7052 TIMING: 46456000 CPU: 33813.5, 0.00850868/step Wall: 33813.5, 0.00850868/step, 8.37632 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46456000 1846.0638 10292.3160 6817.4936 92.0329 -67631.1867 -806.2862 0.0000 0.0000 21974.7934 -27414.7731 310.5849 -49389.5665 -27235.6263 310.5442 -115.1237 -104.9036 310050.2839 17.1736 18.0726 PRESSURE: 46456500 -65.1606 0.733695 178.611 0.733695 -156.447 227.567 178.611 227.567 -293.085 GPRESSURE: 46456500 -172.66 -153.547 141.889 95.2947 -158.462 298.209 137.025 274.9 -194.086 PRESSAVG: 46456500 -24.5092 -58.303 11.3107 -58.303 14.0818 23.9301 11.3107 23.9301 -0.512226 GPRESSAVG: 46456500 -23.8122 -60.3107 13.6301 -58.9641 14.2005 24.0702 11.204 22.2261 -0.498375 TIMING: 46456500 CPU: 33817.7, 0.00844537/step Wall: 33817.7, 0.00844537/step, 8.31282 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46456500 1886.9096 10410.4496 6765.2323 77.8383 -67946.1397 -536.3090 0.0000 0.0000 21947.8629 -27394.1560 310.2042 -49342.0189 -27218.8400 310.2702 -171.5644 -175.0694 310042.2815 -3.6466 -3.3700 PRESSURE: 46457000 -86.7026 3.46315 75.6426 3.46315 578.45 -331.819 75.6426 -331.819 259.774 GPRESSURE: 46457000 -60.5409 282.756 -62.5458 -191.893 609.783 -477.956 -90.8402 -364.14 249.604 PRESSAVG: 46457000 -14.9993 -10.7541 11.371 -10.7541 -22.3949 -17.2267 11.371 -17.2267 -5.12066 GPRESSAVG: 46457000 -15.5131 -8.61493 10.8294 -10.3417 -21.2006 -15.4615 11.6116 -17.7531 -6.91927 TIMING: 46457000 CPU: 33821.9, 0.00840464/step Wall: 33821.9, 0.00840464/step, 8.27157 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46457000 1834.0251 10431.0517 6849.5990 86.3999 -67422.2786 -821.0487 0.0000 0.0000 21708.8796 -27333.3721 306.8265 -49042.2518 -27159.6084 309.1008 250.5072 266.2821 310469.0054 -14.1716 -14.5443 PRESSURE: 46457500 173.847 14.2903 102.78 14.2903 368.173 -547.92 102.78 -547.92 54.5441 GPRESSURE: 46457500 364.666 8.10557 154.536 137.631 251.69 -640.755 207.035 -411.311 61.4345 PRESSAVG: 46457500 27.2453 -86.8473 -51.9413 -86.8473 24.4982 -1.90386 -51.9413 -1.90386 -30.1992 GPRESSAVG: 46457500 26.9652 -87.3042 -52.8955 -86.0402 24.8965 -0.651273 -49.8314 -1.36974 -30.6136 TIMING: 46457500 CPU: 33826.1, 0.00844297/step Wall: 33826.1, 0.00844297/step, 8.30811 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46457500 1863.2639 10414.6326 6811.4816 79.9016 -67908.9015 -481.4439 0.0000 0.0000 21915.0617 -27306.0039 309.7406 -49221.0657 -27138.0314 310.1320 198.8545 225.9304 309588.9244 7.1814 7.0827 LDB: ============= START OF LOAD BALANCING ============== 33828.1 LDB: ============== END OF LOAD BALANCING =============== 33828.1 LDB: =============== DONE WITH MIGRATION ================ 33828.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33828.5 LDB: Largest compute 89 load 0.044617 is 14.8% of average load 0.301642 LDB: Average compute 0.010260 is 3.4% of average load 0.301642 LDB: TIME 33828.5 LOAD: AVG 0.301642 MAX 0.327141 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33828.5 LOAD: AVG 0.301642 MAX 0.327141 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33828.5 LOAD: AVG 0.301642 MAX 0.318168 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33828.5 LDB: =============== DONE WITH MIGRATION ================ 33828.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46458000 -481.111 187.312 -25.752 187.312 26.1638 143.873 -25.752 143.873 -35.2948 GPRESSURE: 46458000 -403.768 133.372 -108.69 164.431 17.8989 237.29 -121.49 308.563 -27.4736 PRESSAVG: 46458000 -65.7791 -41.647 -44.2344 -41.647 3.0438 -50.1547 -44.2344 -50.1547 -16.0331 GPRESSAVG: 46458000 -66.0312 -41.5199 -45.0606 -42.1245 3.51075 -50.6938 -46.0619 -50.4221 -13.9126 TIMING: 46458000 CPU: 33830.4, 0.00854413/step Wall: 33830.4, 0.00854413/step, 8.40647 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46458000 1864.8735 10355.6953 6770.6921 78.1193 -67243.7565 -1007.3012 0.0000 0.0000 21884.3736 -27297.3039 309.3069 -49181.6776 -27127.8164 309.7266 -163.4141 -137.7808 311458.0951 -26.2562 -25.4777 PRESSURE: 46458500 123.202 -336.855 -164.075 -336.855 146.772 -139.678 -164.075 -139.678 594.979 GPRESSURE: 46458500 242.05 -152.238 -294.295 -266.637 161.592 -184.786 -379.876 -281.01 553.228 PRESSAVG: 46458500 -37.0546 -43.9669 4.95866 -43.9669 6.13836 -19.6871 4.95866 -19.6871 13.7704 GPRESSAVG: 46458500 -37.3226 -45.262 5.96004 -43.1274 4.95069 -18.4139 4.19402 -18.7317 12.7109 TIMING: 46458500 CPU: 33834.6, 0.00844374/step Wall: 33834.6, 0.00844374/step, 8.30653 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46458500 1898.7291 10283.0612 6785.7821 74.1273 -67675.2245 -484.0536 0.0000 0.0000 21915.9182 -27201.6603 309.7527 -49117.5785 -27027.0330 311.0094 288.3178 318.9566 309335.3901 -5.7153 -6.5537 PRESSURE: 46459000 -90.883 -100.801 393.979 -100.801 -148.882 -169.276 393.979 -169.276 327.396 GPRESSURE: 46459000 76.5543 -155.234 279.36 -108.129 -235.988 -51.8424 400.428 -361.522 279.776 PRESSAVG: 46459000 -90.0518 -0.266363 -10.2143 -0.266364 23.9913 -30.5465 -10.2143 -30.5465 15.2232 GPRESSAVG: 46459000 -89.0554 1.03705 -10.6373 -3.08197 21.7468 -29.594 -9.38092 -28.9891 16.4291 TIMING: 46459000 CPU: 33838.9, 0.00850952/step Wall: 33838.9, 0.00850952/step, 8.37006 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46459000 1809.4770 10369.7189 6811.1637 71.6436 -67610.8656 -765.8124 0.0000 0.0000 21849.3447 -27465.3300 308.8118 -49314.6747 -27290.6854 310.1015 29.2102 40.1140 310501.9589 -16.9458 -16.9598 LDB: ============= START OF LOAD BALANCING ============== 33841.7 LDB: ============== END OF LOAD BALANCING =============== 33841.7 LDB: =============== DONE WITH MIGRATION ================ 33841.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33842.1 LDB: Largest compute 140 load 0.041540 is 13.8% of average load 0.300509 LDB: Average compute 0.010251 is 3.4% of average load 0.300509 LDB: TIME 33842.1 LOAD: AVG 0.300509 MAX 0.322623 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33842.1 LOAD: AVG 0.300509 MAX 0.322623 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33842.1 LOAD: AVG 0.300509 MAX 0.316973 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33842.1 LDB: =============== DONE WITH MIGRATION ================ 33842.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46459500 -572.969 -15.4685 -293.63 -15.4685 48.9206 109.969 -293.63 109.969 -39.7749 GPRESSURE: 46459500 -685.183 83.2139 -290.221 62.5276 55.18 72.4174 -101.531 5.41435 56.9471 PRESSAVG: 46459500 -45.1786 3.32414 -29.4996 3.32414 36.7516 20.9363 -29.4996 20.9363 26.0816 GPRESSAVG: 46459500 -46.4918 4.01705 -28.5956 4.03367 38.3036 18.551 -29.7206 20.0019 27.3304 TIMING: 46459500 CPU: 33843.1, 0.00849401/step Wall: 33843.1, 0.00849401/step, 8.35362 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46459500 1816.9231 10406.7415 6818.9739 94.3374 -67738.2690 -749.6209 0.0000 0.0000 21909.6632 -27441.2508 309.6643 -49350.9140 -27264.6354 309.4936 -187.9413 -191.0185 309630.4226 5.8849 6.3807 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 -945.593 147.324 592.27 147.324 -327.388 486.754 592.27 486.754 -729.813 GPRESSURE: 46460000 -937.691 28.6594 613.444 224.217 -195.688 432.628 666.811 453.612 -773.524 PRESSAVG: 46460000 -15.192 -76.7611 -52.0287 -76.7611 27.9663 -9.10127 -52.0287 -9.10127 1.3524 GPRESSAVG: 46460000 -14.4767 -77.0505 -52.7706 -75.4429 28.4257 -8.73237 -51.4796 -8.21773 1.70609 TIMING: 46460000 CPU: 33847.4, 0.00852222/step Wall: 33847.4, 0.00852222/step, 8.38018 hours remaining, 3875.238281 MB of memory 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 1926.8288 10203.1015 6808.7070 83.5039 -67632.6418 -798.7819 0.0000 0.0000 21838.1499 -27571.1325 308.6536 -49409.2824 -27396.5006 310.1715 -667.5980 -635.6343 311504.4936 4.7089 5.2184 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46460000 PRESSURE: 46460500 80.9913 -31.8936 84.2049 -31.8936 -29.4297 -129.5 84.2049 -129.5 324.848 GPRESSURE: 46460500 -13.116 -93.5227 142.433 -24.2263 73.533 -68.3765 -102.038 -171.545 372.996 PRESSAVG: 46460500 -50.1298 -82.1439 64.7952 -82.1439 40.2666 -3.63206 64.7952 -3.63206 19.2042 GPRESSAVG: 46460500 -51.4173 -82.2534 63.6595 -80.3252 39.2078 -0.0592812 63.4583 -4.43635 19.8468 TIMING: 46460500 CPU: 33851.6, 0.00841803/step Wall: 33851.6, 0.00841802/step, 8.27655 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46460500 1807.3997 10394.5334 6821.0254 76.0300 -67459.9894 -949.1568 0.0000 0.0000 21866.8241 -27443.3335 309.0589 -49310.1576 -27272.1557 309.3633 125.4698 144.4709 309944.3645 3.1137 2.5458 LDB: ============= START OF LOAD BALANCING ============== 33855.3 LDB: ============== END OF LOAD BALANCING =============== 33855.3 LDB: =============== DONE WITH MIGRATION ================ 33855.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33855.6 LDB: Largest compute 140 load 0.041798 is 13.9% of average load 0.300805 LDB: Average compute 0.010271 is 3.4% of average load 0.300805 LDB: TIME 33855.6 LOAD: AVG 0.300805 MAX 0.327639 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33855.6 LOAD: AVG 0.300805 MAX 0.327639 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33855.6 LOAD: AVG 0.300805 MAX 0.316813 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33855.6 LDB: =============== DONE WITH MIGRATION ================ 33855.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46461000 71.9413 -229.458 -2.81751 -229.458 234.896 -273.07 -2.81751 -273.07 187.372 GPRESSURE: 46461000 84.9415 -162.118 -130.292 -241.717 347.267 -63.948 54.9568 -228.5 105.164 PRESSAVG: 46461000 -33.9333 5.66927 9.45689 5.66927 89.5414 -21.666 9.45689 -21.666 15.7035 GPRESSAVG: 46461000 -34.4579 3.9717 8.49768 5.72924 88.3861 -23.6888 12.9372 -19.3181 15.1264 TIMING: 46461000 CPU: 33855.9, 0.00848521/step Wall: 33855.9, 0.00848521/step, 8.34143 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46461000 1872.2538 10402.2557 6829.2207 78.2019 -68026.0263 -487.0175 0.0000 0.0000 22133.9873 -27197.1244 312.8349 -49331.1117 -27022.6690 310.1232 164.7367 179.1241 309291.3980 23.7705 23.0182 PRESSURE: 46461500 -345.08 166.868 -1.51877 166.868 -544.082 -474.263 -1.51877 -474.263 -293.955 GPRESSURE: 46461500 -428.971 23.0831 78.9181 182.159 -539.828 -413.067 -4.63663 -500.196 -219.376 PRESSAVG: 46461500 -64.0816 -12.5639 32.0585 -12.5639 23.9455 9.24952 32.0585 9.24952 9.3636 GPRESSAVG: 46461500 -63.0348 -13.9891 33.47 -12.5495 23.941 10.2413 30.8839 8.44062 7.81458 TIMING: 46461500 CPU: 33860.1, 0.00850791/step Wall: 33860.1, 0.00850791/step, 8.36257 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46461500 1889.9047 10264.2939 6855.6665 91.6327 -67619.3252 -696.7357 0.0000 0.0000 22036.8469 -27177.7161 311.4619 -49214.5630 -27005.3372 310.8453 -394.3724 -396.0582 310750.9757 -10.2575 -10.4264 PRESSURE: 46462000 -636.42 128.143 -482.64 128.143 -459.788 -567.692 -482.64 -567.692 -572.3 GPRESSURE: 46462000 -543.738 139.055 -590.822 104.808 -553.825 -531.739 -534.491 -342.193 -498.754 PRESSAVG: 46462000 -41.1762 10.3565 -15.3504 10.3565 16.4846 -39.9426 -15.3504 -39.9426 12.3792 GPRESSAVG: 46462000 -43.0814 9.15084 -16.2891 7.70855 17.5476 -41.1895 -14.3967 -39.1378 12.4372 TIMING: 46462000 CPU: 33864.4, 0.00849794/step Wall: 33864.4, 0.00849794/step, 8.35159 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46462000 1928.1208 10397.0781 6846.0802 81.5801 -67651.6477 -796.4916 0.0000 0.0000 21681.0764 -27514.2038 306.4336 -49195.2802 -27357.9760 309.5304 -556.1693 -532.1061 310487.5653 -4.1041 -4.3655 LDB: ============= START OF LOAD BALANCING ============== 33868.9 LDB: ============== END OF LOAD BALANCING =============== 33868.9 LDB: =============== DONE WITH MIGRATION ================ 33868.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33869.2 LDB: Largest compute 98 load 0.041814 is 13.9% of average load 0.300432 LDB: Average compute 0.010300 is 3.4% of average load 0.300432 LDB: TIME 33869.2 LOAD: AVG 0.300432 MAX 0.321036 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33869.2 LOAD: AVG 0.300432 MAX 0.321036 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33869.2 LOAD: AVG 0.300432 MAX 0.316781 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33869.2 LDB: =============== DONE WITH MIGRATION ================ 33869.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46462500 -187.471 -114.037 88.3748 -114.037 -322.865 397.08 88.3748 397.08 160.884 GPRESSURE: 46462500 -269.238 87.9769 -19.5123 -17.9503 -199.275 378.515 78.3033 275.024 136.336 PRESSAVG: 46462500 2.58891 -45.2596 -11.549 -45.2596 -12.3679 -33.0398 -11.549 -33.0398 0.182096 GPRESSAVG: 46462500 3.30259 -44.997 -9.3025 -44.2967 -14.6385 -30.9286 -10.2732 -34.7893 1.27801 TIMING: 46462500 CPU: 33868.6, 0.00850649/step Wall: 33868.6, 0.00850649/step, 8.35881 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46462500 1850.9419 10445.7143 6853.6681 75.2930 -67734.2198 -617.2863 0.0000 0.0000 21916.5806 -27209.3082 309.7621 -49125.8887 -27033.4100 310.1295 -116.4843 -110.7257 309694.0493 -3.1990 -3.3526 PRESSURE: 46463000 75.3023 -11.4654 217.216 -11.4654 315.57 64.3021 217.216 64.3021 -233.523 GPRESSURE: 46463000 213.026 145.054 237.226 76.5855 309.036 20.7473 236.415 47.0435 -341.947 PRESSAVG: 46463000 -26.3152 6.0959 39.0551 6.0959 38.3534 -75.234 39.0551 -75.234 -2.66862 GPRESSAVG: 46463000 -26.1971 3.29213 40.6701 7.07321 39.5423 -76.6196 37.8353 -73.555 -4.68787 TIMING: 46463000 CPU: 33872.9, 0.00851205/step Wall: 33872.9, 0.00851205/step, 8.36309 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46463000 1868.6983 10380.4733 6883.0360 92.2635 -67790.2187 -691.9527 0.0000 0.0000 22018.9019 -27238.7982 311.2083 -49257.7002 -27081.3244 310.7319 52.4498 60.0385 310333.1540 3.1232 2.8858 PRESSURE: 46463500 -246.193 -169.528 41.7586 -169.528 242.134 -102.249 41.7586 -102.249 224.519 GPRESSURE: 46463500 -268.928 -126.826 74.7699 -123.767 312.674 -163.192 231.628 118.816 255.388 PRESSAVG: 46463500 -43.7245 51.9959 77.5561 51.9959 70.1324 -45.2365 77.5561 -45.2365 11.8357 GPRESSAVG: 46463500 -40.8447 54.0749 77.4029 50.9736 68.2124 -45.0313 75.983 -46.1693 12.3314 TIMING: 46463500 CPU: 33877.1, 0.00848998/step Wall: 33877.1, 0.00848998/step, 8.34023 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46463500 1896.5880 10298.0207 6873.9031 80.5313 -67828.1978 -643.4195 0.0000 0.0000 21977.4786 -27345.0957 310.6228 -49322.5742 -27163.3617 310.8492 73.4862 99.7113 311062.0664 12.7479 13.2330 LDB: ============= START OF LOAD BALANCING ============== 33882.5 LDB: ============== END OF LOAD BALANCING =============== 33882.5 LDB: =============== DONE WITH MIGRATION ================ 33882.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33882.8 LDB: Largest compute 1194 load 0.044564 is 14.8% of average load 0.301496 LDB: Average compute 0.010276 is 3.4% of average load 0.301496 LDB: TIME 33882.8 LOAD: AVG 0.301496 MAX 0.324366 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33882.8 LOAD: AVG 0.301496 MAX 0.324366 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33882.8 LOAD: AVG 0.301496 MAX 0.317895 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33882.8 LDB: =============== DONE WITH MIGRATION ================ 33882.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46464000 104.505 -70.0198 57.7281 -70.0198 216.333 12.8886 57.7281 12.8886 -148.658 GPRESSURE: 46464000 293.124 30.5358 144.499 -135.572 90.6211 -109.182 177.719 -77.3441 -175.898 PRESSAVG: 46464000 -21.2654 55.2115 5.68298 55.2115 35.9013 -4.92675 5.68298 -4.92675 22.4502 GPRESSAVG: 46464000 -22.6256 53.1745 2.87299 57.1151 36.5436 -5.52347 3.47406 -4.71815 24.3103 TIMING: 46464000 CPU: 33881.4, 0.00851216/step Wall: 33881.4, 0.00851216/step, 8.36083 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46464000 1828.4458 10430.8846 6831.1564 69.7417 -67899.7361 -568.5633 0.0000 0.0000 22014.8919 -27293.1791 311.1516 -49308.0710 -27126.1847 310.8513 57.3932 69.2822 310626.8775 12.3620 12.7428 PRESSURE: 46464500 309.692 37.6835 130.408 37.6835 -223.671 -77.1548 130.408 -77.1548 223.294 GPRESSURE: 46464500 370.533 187.272 81.8361 -28.0018 -293.914 -93.4917 50.2002 -266.031 213.591 PRESSAVG: 46464500 46.9503 3.6493 18.2409 3.6493 -51.8929 -43.8219 18.2409 -43.8219 24.9121 GPRESSAVG: 46464500 46.3394 4.38186 15.8336 3.49846 -51.6931 -44.0586 21.1307 -43.0627 24.7391 TIMING: 46464500 CPU: 33885.6, 0.00843568/step Wall: 33885.6, 0.00843568/step, 8.28454 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46464500 1834.4620 10462.1687 6843.7248 90.2352 -67758.9969 -636.9972 0.0000 0.0000 22053.9237 -27111.4797 311.7033 -49165.4034 -26941.5815 311.1182 103.1049 96.7363 309309.8916 6.6565 6.4618 WRITING COORDINATES TO DCD FILE AT STEP 46465000 WRITING COORDINATES TO RESTART FILE AT STEP 46465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46465000 -555.755 305.011 115.343 305.011 -3.30834 -90.4038 115.343 -90.4038 -408.065 GPRESSURE: 46465000 -452.104 176.3 88.3368 228.541 5.29976 -60.078 137.775 34.53 -452.228 PRESSAVG: 46465000 15.323 22.176 46.6733 22.176 -21.3696 -0.99991 46.6733 -0.99991 -8.05759 GPRESSAVG: 46465000 15.9072 24.5084 48.5574 20.217 -21.9112 -1.97559 43.2872 1.05216 -6.41062 TIMING: 46465000 CPU: 33889.9, 0.00856158/step Wall: 33889.9, 0.00856158/step, 8.40699 hours remaining, 3875.238281 MB of memory 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 1870.3205 10375.7390 6815.3938 78.1917 -67735.1090 -627.8695 0.0000 0.0000 21994.4965 -27228.8370 310.8633 -49223.3335 -27049.1356 311.0459 -322.3762 -299.6775 310289.3853 -4.7014 -4.1382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46465000 PRESSURE: 46465500 -131.393 -313.972 35.4363 -313.972 25.4864 -63.9799 35.4363 -63.9799 -517.777 GPRESSURE: 46465500 -29.6869 -354.861 -82.9534 -208.234 25.3753 -50.8744 148.025 2.1625 -569.836 PRESSAVG: 46465500 58.0037 -26.9857 -29.7492 -26.9857 -64.277 -34.0176 -29.7492 -34.0176 -0.522549 GPRESSAVG: 46465500 57.384 -26.7901 -31.4376 -24.9464 -65.9809 -34.9316 -28.4135 -35.8553 1.51059 TIMING: 46465500 CPU: 33894.1, 0.00854074/step Wall: 33894.1, 0.00854074/step, 8.38535 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46465500 1843.0574 10372.7709 6804.8852 85.4308 -67705.3643 -669.1735 0.0000 0.0000 21844.3804 -27424.0132 308.7417 -49268.3936 -27248.7465 310.5095 -207.8945 -191.3825 309833.0182 -2.2653 -2.3621 LDB: ============= START OF LOAD BALANCING ============== 33896.1 LDB: ============== END OF LOAD BALANCING =============== 33896.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 33896.1 LDB: ============= START OF LOAD BALANCING ============== 33896.5 LDB: Largest compute 130 load 0.042625 is 14.2% of average load 0.300944 LDB: Average compute 0.010277 is 3.4% of average load 0.300944 LDB: TIME 33896.5 LOAD: AVG 0.300944 MAX 0.329824 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33896.5 LOAD: AVG 0.300944 MAX 0.329824 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33896.5 LOAD: AVG 0.300944 MAX 0.317441 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33896.5 LDB: =============== DONE WITH MIGRATION ================ 33896.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46466000 -74.4411 258.122 186.55 258.122 -347.434 518.184 186.55 518.184 -47.5798 GPRESSURE: 46466000 -13.2695 186.458 145.863 178.698 -345.973 461.974 145.986 339.575 -51.2917 PRESSAVG: 46466000 -30.7397 -7.71912 -25.1041 -7.71912 35.9793 -4.17682 -25.1041 -4.17682 5.22126 GPRESSAVG: 46466000 -28.7739 -8.01273 -22.407 -7.51381 38.0028 -4.51344 -25.1805 -4.74504 5.38363 TIMING: 46466000 CPU: 33898.4, 0.00844857/step Wall: 33898.4, 0.00844857/step, 8.29368 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46466000 1829.7032 10420.9225 6827.1830 67.7080 -67941.9969 -636.2062 0.0000 0.0000 21809.1584 -27623.5280 308.2438 -49432.6864 -27455.1444 308.8203 -156.4851 -136.8446 310061.9911 3.4870 4.8708 PRESSURE: 46466500 -320.141 350.231 20.436 350.231 -393.825 363.652 20.436 363.652 362.519 GPRESSURE: 46466500 -281.265 256.52 33.6341 468.186 -425.946 286.163 49.8539 387.036 421.789 PRESSAVG: 46466500 3.38717 45.1363 11.8242 45.1363 -7.80028 5.73598 11.8242 5.73598 -18.6511 GPRESSAVG: 46466500 1.50237 46.0327 10.6263 46.7365 -6.39562 5.32832 9.98867 8.75787 -17.4855 TIMING: 46466500 CPU: 33902.6, 0.00837828/step Wall: 33902.6, 0.00837828/step, 8.22352 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46466500 1841.2649 10354.0487 6794.7269 78.0885 -67834.1415 -625.2170 0.0000 0.0000 21961.4947 -27429.7349 310.3969 -49391.2295 -27256.9123 309.7965 -117.1491 -95.1404 309790.3563 -7.6881 -7.4596 PRESSURE: 46467000 -854.246 296.856 48.5014 296.856 152.749 -495.908 48.5014 -495.908 -642.251 GPRESSURE: 46467000 -768.948 61.7545 15.6387 306.242 131.132 -436.308 29.1044 -224.684 -581.75 PRESSAVG: 46467000 10.6173 9.04643 49.2411 9.04643 36.4184 -7.20648 49.2411 -7.20648 -5.48931 GPRESSAVG: 46467000 11.9586 7.10471 48.3875 8.84698 35.2116 -5.67896 50.5466 -9.16628 -7.80085 TIMING: 46467000 CPU: 33906.7, 0.00839584/step Wall: 33906.7, 0.00839584/step, 8.23958 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46467000 1913.7598 10248.8220 6792.9293 72.9621 -67598.0244 -777.3041 0.0000 0.0000 21838.7764 -27508.0790 308.6624 -49346.8553 -27346.1524 309.8020 -447.9158 -406.5223 310886.1195 13.8488 13.1231 LDB: ============= START OF LOAD BALANCING ============== 33909.6 LDB: ============== END OF LOAD BALANCING =============== 33909.6 LDB: =============== DONE WITH MIGRATION ================ 33909.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33909.9 LDB: Largest compute 98 load 0.042954 is 14.3% of average load 0.300899 LDB: Average compute 0.010235 is 3.4% of average load 0.300899 LDB: TIME 33909.9 LOAD: AVG 0.300899 MAX 0.322979 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33909.9 LOAD: AVG 0.300899 MAX 0.322979 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33909.9 LOAD: AVG 0.300899 MAX 0.316803 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33909.9 LDB: =============== DONE WITH MIGRATION ================ 33909.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46467500 -75.9191 -50.6433 295.023 -50.6433 297.249 522.208 295.023 522.208 317.142 GPRESSURE: 46467500 143.676 -194.777 344.174 15.0077 212.329 568.994 217.47 614.786 277.855 PRESSAVG: 46467500 -45.1636 32.3619 10.9528 32.3619 16.1778 -14.6271 10.9528 -14.6271 4.5255 GPRESSAVG: 46467500 -45.0314 32.9423 12.6323 31.1715 15.0769 -15.6777 10.1744 -14.4999 4.24603 TIMING: 46467500 CPU: 33911, 0.00840394/step Wall: 33911, 0.00840394/step, 8.24636 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46467500 1871.9190 10494.5890 6792.4210 92.1965 -67826.2566 -562.4891 0.0000 0.0000 21866.8523 -27270.7679 309.0593 -49137.6202 -27100.5080 309.6705 179.4909 211.2868 310360.0238 -8.1534 -8.5695 PRESSURE: 46468000 -51.1429 -85.031 235.315 -85.031 434.473 -74.944 235.315 -74.944 16.0588 GPRESSURE: 46468000 109.293 -124.986 317.804 -39.4776 410.066 -83.6102 34.6946 -5.63646 -47.9226 PRESSAVG: 46468000 -58.3452 64.1327 -17.6578 64.1327 50.0672 -41.4069 -17.6578 -41.4069 14.4912 GPRESSAVG: 46468000 -58.4202 62.2033 -18.5412 62.839 50.7394 -42.1976 -19.1946 -42.7761 15.5503 TIMING: 46468000 CPU: 33915.2, 0.00845523/step Wall: 33915.2, 0.00845523/step, 8.29552 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46468000 1862.8063 10372.1473 6855.1643 74.5113 -67449.6480 -827.6556 0.0000 0.0000 21713.4436 -27399.2308 306.8910 -49112.6743 -27223.3404 310.8363 133.1297 157.1456 309997.4067 2.0710 2.6231 PRESSURE: 46468500 -672.455 -142.777 -128.982 -142.777 -433.832 351.486 -128.982 351.486 176.486 GPRESSURE: 46468500 -629.84 -111.548 -16.212 -2.16672 -400.341 427.69 -238.853 530.629 184.943 PRESSAVG: 46468500 18.8108 -8.52256 -73.8373 -8.52256 29.4718 13.9678 -73.8373 13.9678 15.0839 GPRESSAVG: 46468500 16.7047 -9.47431 -73.532 -9.06717 28.1137 13.9469 -73.8877 14.2842 14.4623 TIMING: 46468500 CPU: 33919.4, 0.00847625/step Wall: 33919.4, 0.00847625/step, 8.31497 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46468500 1906.8526 10462.5431 6827.5961 85.5250 -67493.7381 -780.3365 0.0000 0.0000 21937.3491 -27054.2086 310.0556 -48991.5577 -26881.0742 311.2781 -309.9339 -281.7460 310281.0065 21.1221 19.7602 LDB: ============= START OF LOAD BALANCING ============== 33923.1 LDB: ============== END OF LOAD BALANCING =============== 33923.1 LDB: =============== DONE WITH MIGRATION ================ 33923.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33923.4 LDB: Largest compute 128 load 0.042355 is 14.1% of average load 0.300858 LDB: Average compute 0.010249 is 3.4% of average load 0.300858 LDB: TIME 33923.4 LOAD: AVG 0.300858 MAX 0.327212 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33923.4 LOAD: AVG 0.300858 MAX 0.327212 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33923.4 LOAD: AVG 0.300858 MAX 0.317084 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33923.4 LDB: =============== DONE WITH MIGRATION ================ 33923.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46469000 -421.621 96.309 -199.028 96.309 6.64231 -71.4599 -199.028 -71.4599 490.999 GPRESSURE: 46469000 -224.274 224.142 -211.58 7.16864 -137.125 -125.22 -225.547 -77.8975 430.416 PRESSAVG: 46469000 6.22393 27.2696 16.5782 27.2696 -14.5025 17.264 16.5782 17.264 -13.5178 GPRESSAVG: 46469000 5.58033 28.0842 14.9165 27.5812 -16.5768 18.6269 19.2266 16.5811 -13.7993 TIMING: 46469000 CPU: 33923.7, 0.00846949/step Wall: 33923.7, 0.00846949/step, 8.30716 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46469000 1886.2365 10206.4730 6778.9099 82.5792 -67812.2482 -597.1913 0.0000 0.0000 22001.5917 -27453.6491 310.9636 -49455.2408 -27273.8339 309.7990 25.3401 23.0055 311080.0997 -7.2654 -8.2653 PRESSURE: 46469500 75.4416 174.713 -144.377 174.713 -189.072 -110.621 -144.377 -110.621 46.9477 GPRESSURE: 46469500 -2.15868 142.185 -134.744 94.1067 -168.843 51.3806 -122.295 -499.861 48.6049 PRESSAVG: 46469500 66.3508 1.81551 22.3377 1.81551 -38.9274 -19.5544 22.3377 -19.5544 19.3209 GPRESSAVG: 46469500 66.3826 1.77942 21.1658 0.535726 -39.5411 -17.0977 21.6148 -20.2613 21.6862 TIMING: 46469500 CPU: 33927.9, 0.00846081/step Wall: 33927.9, 0.00846082/step, 8.29748 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46469500 1861.7616 10537.3714 6864.2067 98.6649 -67881.4947 -679.1980 0.0000 0.0000 21972.8470 -27225.8411 310.5574 -49198.6881 -27053.7184 310.0873 -22.2274 -40.7989 311170.0531 15.5814 16.1759 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 68.4384 -227.639 -155.807 -227.639 -77.2741 204.704 -155.807 204.704 -765.116 GPRESSURE: 46470000 -64.5558 -307.764 -276.688 -404.801 -120.488 314.177 -210.963 -201.175 -595.253 PRESSAVG: 46470000 -56.204 43.8294 -25.9966 43.8294 -17.3125 1.93652 -25.9966 1.93652 -6.54364 GPRESSAVG: 46470000 -56.4966 43.6609 -24.6099 42.8589 -16.4104 1.00338 -25.6637 3.39102 -7.44492 TIMING: 46470000 CPU: 33932.1, 0.00841615/step Wall: 33932.1, 0.00841615/step, 8.25251 hours remaining, 3875.238281 MB of memory 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 1844.3333 10330.6594 6838.1111 82.9622 -67737.1939 -670.5358 0.0000 0.0000 21746.7131 -27564.9507 307.3613 -49311.6638 -27395.8069 308.9355 -257.9839 -260.0990 310409.6808 -26.6867 -26.7840 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46470000 LDB: ============= START OF LOAD BALANCING ============== 33936.6 LDB: ============== END OF LOAD BALANCING =============== 33936.6 LDB: =============== DONE WITH MIGRATION ================ 33936.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33936.9 LDB: Largest compute 98 load 0.043380 is 14.5% of average load 0.300045 LDB: Average compute 0.010219 is 3.4% of average load 0.300045 LDB: TIME 33936.9 LOAD: AVG 0.300045 MAX 0.324319 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33936.9 LOAD: AVG 0.300045 MAX 0.324319 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33936.9 LOAD: AVG 0.300045 MAX 0.316203 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33936.9 LDB: =============== DONE WITH MIGRATION ================ 33936.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46470500 -942.979 108.468 -2.87082 108.468 90.7655 -190.582 -2.87082 -190.582 -628.469 GPRESSURE: 46470500 -1078.37 199.736 -88.6604 3.89201 53.2814 -207.723 -134.696 -222.159 -493.318 PRESSAVG: 46470500 -4.96525 -37.7365 -22.7736 -37.7365 32.3846 -37.3643 -22.7736 -37.3643 -22.0683 GPRESSAVG: 46470500 -4.89487 -39.9705 -24.1139 -35.433 29.6147 -35.7499 -24.2753 -35.298 -21.8302 TIMING: 46470500 CPU: 33936.3, 0.00838502/step Wall: 33936.3, 0.00838502/step, 8.22081 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46470500 1876.9673 10339.4700 6816.6959 85.1588 -67745.0053 -743.8048 0.0000 0.0000 21975.9323 -27394.5857 310.6010 -49370.5180 -27219.0276 309.4616 -493.5609 -506.1352 310673.2070 1.7837 0.9632 PRESSURE: 46471000 -12.4061 -151.174 87.0737 -151.174 65.997 -178.209 87.0737 -178.209 2.26062 GPRESSURE: 46471000 -25.6695 -212.783 4.58524 -184.788 124.624 -224.894 201.458 -88.6363 -14.9317 PRESSAVG: 46471000 4.38558 -9.61924 -27.7826 -9.61924 47.4725 -25.1074 -27.7826 -25.1074 -35.618 GPRESSAVG: 46471000 4.50903 -9.5004 -25.134 -11.4576 47.9335 -24.9414 -26.8784 -26.5832 -36.9843 TIMING: 46471000 CPU: 33940.5, 0.00844722/step Wall: 33940.5, 0.00844722/step, 8.28062 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46471000 1876.6724 10331.0546 6804.5051 72.5048 -67767.3147 -774.4861 0.0000 0.0000 22074.2647 -27382.7991 311.9908 -49457.0639 -27204.5493 311.0538 18.6172 28.0077 308832.9749 5.4133 5.1527 PRESSURE: 46471500 166.683 465.535 230.337 465.535 -235.585 -48.2516 230.337 -48.2516 226.606 GPRESSURE: 46471500 100.626 381.689 142.505 474.588 -263.531 -41.1014 247.604 4.42466 351.925 PRESSAVG: 46471500 60.2819 -4.17883 72.9021 -4.17883 41.9128 61.7917 72.9021 61.7917 -14.1451 GPRESSAVG: 46471500 59.1603 -2.89845 72.7304 -1.98091 42.2428 60.4723 71.7218 60.9512 -12.893 TIMING: 46471500 CPU: 33944.7, 0.00843572/step Wall: 33944.7, 0.00843572/step, 8.26818 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46471500 1924.1078 10439.7520 6799.6245 83.6223 -67582.7608 -849.8237 0.0000 0.0000 22065.6644 -27119.8134 311.8692 -49185.4778 -26942.6026 311.5535 52.5682 63.0064 309221.9437 29.3499 29.5034 LDB: ============= START OF LOAD BALANCING ============== 33950.1 LDB: ============== END OF LOAD BALANCING =============== 33950.1 LDB: =============== DONE WITH MIGRATION ================ 33950.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33950.4 LDB: Largest compute 145 load 0.043355 is 14.5% of average load 0.299847 LDB: Average compute 0.010237 is 3.4% of average load 0.299847 LDB: TIME 33950.4 LOAD: AVG 0.299847 MAX 0.327113 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33950.4 LOAD: AVG 0.299847 MAX 0.327113 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33950.4 LOAD: AVG 0.299847 MAX 0.315951 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33950.4 LDB: =============== DONE WITH MIGRATION ================ 33950.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46472000 -290.939 93.6194 -130.154 93.6194 -25.7019 -120.903 -130.154 -120.903 153.637 GPRESSURE: 46472000 -311.745 104.607 -165.262 -79.3706 98.0755 -198.517 68.2017 -200.39 62.4586 PRESSAVG: 46472000 3.3971 36.454 32.9395 36.454 8.3307 -14.8695 32.9395 -14.8695 -14.1334 GPRESSAVG: 46472000 3.17498 37.4472 32.9274 38.1479 9.1488 -12.6577 34.0526 -15.9289 -13.0592 TIMING: 46472000 CPU: 33949, 0.00848821/step Wall: 33949, 0.00848821/step, 8.31845 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46472000 1835.0492 10385.3687 6819.0260 79.9751 -67823.9310 -645.7610 0.0000 0.0000 22049.8985 -27300.3745 311.6464 -49350.2730 -27123.7030 311.3493 -54.3344 -50.4038 310113.4446 -0.8019 -0.2451 PRESSURE: 46472500 185.26 20.4908 280.953 20.4908 -69.2224 12.4167 280.953 12.4167 548.664 GPRESSURE: 46472500 298.043 -32.6001 152.392 47.4186 -249.553 42.4911 234.376 143.018 612.14 PRESSAVG: 46472500 -22.7032 13.4833 -15.6303 13.4833 -5.13786 44.9931 -15.6303 44.9931 9.53441 GPRESSAVG: 46472500 -22.9425 13.1253 -16.5539 13.2553 -5.81821 44.3792 -17.437 45.2053 9.82881 TIMING: 46472500 CPU: 33953.2, 0.00847967/step Wall: 33953.2, 0.00847967/step, 8.3089 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46472500 1893.5225 10342.8589 6814.9623 87.7473 -67565.4903 -829.9171 0.0000 0.0000 21667.4615 -27588.8550 306.2411 -49256.3165 -27423.0986 309.9406 221.5670 220.2101 309599.9205 -6.1022 -6.3106 PRESSURE: 46473000 137.449 64.2781 -100.863 64.2781 -140.462 -225 -100.863 -225 -31.9146 GPRESSURE: 46473000 47.9042 173.428 -112.693 4.87161 -131.576 24.0246 -134.394 -237.093 61.1156 PRESSAVG: 46473000 37.7 61.0995 -68.3996 61.0995 -61.3227 11.38 -68.3996 11.38 -9.57054 GPRESSAVG: 46473000 35.9186 60.4159 -68.0704 60.9568 -63.2516 10.544 -65.5542 11.3657 -9.13181 TIMING: 46473000 CPU: 33957.5, 0.00852407/step Wall: 33957.5, 0.00852407/step, 8.35122 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46473000 1901.8961 10428.8493 6798.5515 89.2908 -67901.5697 -582.7976 0.0000 0.0000 21994.8271 -27270.9526 310.8680 -49265.7796 -27104.7198 309.7910 -11.6424 -7.5189 309981.3467 -11.0644 -12.1549 PRESSURE: 46473500 259.022 -95.7852 74.3466 -95.7852 -353.595 284.201 74.3466 284.201 108.208 GPRESSURE: 46473500 250.2 -103.764 -14.986 144.12 -310.926 277.912 -78.273 196.319 87.5316 PRESSAVG: 46473500 58.93 45.83 13.8134 45.83 -96.1201 17.0475 13.8134 17.0475 -11.1654 GPRESSAVG: 46473500 59.8661 46.6076 14.5433 42.3986 -96.0019 15.913 11.4945 17.8733 -9.52269 TIMING: 46473500 CPU: 33961.7, 0.00847474/step Wall: 33961.7, 0.00847474/step, 8.30172 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46473500 1818.1921 10411.8677 6838.9078 96.6108 -68022.8821 -668.5759 0.0000 0.0000 22044.7813 -27481.0983 311.5741 -49525.8797 -27307.0809 311.0799 4.5451 8.9352 310234.9781 -16.1185 -15.2195 LDB: ============= START OF LOAD BALANCING ============== 33963.7 LDB: ============== END OF LOAD BALANCING =============== 33963.7 LDB: =============== DONE WITH MIGRATION ================ 33963.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33964 LDB: Largest compute 1282 load 0.043968 is 14.6% of average load 0.301329 LDB: Average compute 0.010282 is 3.4% of average load 0.301329 LDB: TIME 33964 LOAD: AVG 0.301329 MAX 0.338382 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33964 LOAD: AVG 0.301329 MAX 0.338382 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33964 LOAD: AVG 0.301329 MAX 0.317809 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33964 LDB: =============== DONE WITH MIGRATION ================ 33964 Info: useSync: 1 useProxySync: 0 PRESSURE: 46474000 359.307 -217.732 47.9869 -217.732 500.145 -53.2242 47.9869 -53.2242 -306.416 GPRESSURE: 46474000 501.584 -151.59 -108.349 -43.545 342.615 107.041 156.552 58.5909 -243.438 PRESSAVG: 46474000 58.1438 -32.1639 -60.2689 -32.1639 -25.3784 13.886 -60.2689 13.886 -1.48344 GPRESSAVG: 46474000 57.266 -32.1167 -59.1522 -28.9797 -24.9576 17.0022 -60.5492 14.2152 -0.762377 TIMING: 46474000 CPU: 33966, 0.00850986/step Wall: 33966, 0.00850986/step, 8.33494 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46474000 1863.1673 10317.9734 6791.0633 68.9001 -67655.7644 -740.2972 0.0000 0.0000 21871.7839 -27483.1734 309.1290 -49354.9574 -27309.6644 309.9243 184.3455 200.2535 310142.8737 10.4273 10.5153 PRESSURE: 46474500 168.061 214.6 13.5928 214.6 -54.472 -210.093 13.5928 -210.093 -680.489 GPRESSURE: 46474500 256.102 98.376 13.3707 214.771 -44.861 -120.37 134.2 -140.881 -690.224 PRESSAVG: 46474500 10.4017 -9.48812 -36.2073 -9.48812 42.6283 76.0537 -36.2073 76.0537 10.4896 GPRESSAVG: 46474500 10.7777 -10.2632 -36.9339 -10.5706 39.9767 77.1026 -34.0716 74.4886 13.6496 TIMING: 46474500 CPU: 33970.2, 0.00846935/step Wall: 33970.2, 0.00846935/step, 8.29408 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46474500 1883.0554 10375.9612 6748.1528 91.3009 -67757.6396 -722.4870 0.0000 0.0000 22022.8113 -27358.8450 311.2635 -49381.6563 -27184.6485 309.9868 -188.9665 -159.6610 309758.2605 21.1732 21.4680 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 26.6367 -10.8933 375.826 -10.8933 21.5276 216.488 375.826 216.488 444.08 GPRESSURE: 46475000 3.78812 -75.5434 400.748 37.9997 88.7915 258.918 301.923 384.291 412.021 PRESSAVG: 46475000 -29.7981 10.6421 0.707823 10.6421 22.9312 11.0962 0.707823 11.0962 19.5966 GPRESSAVG: 46475000 -32.7805 9.27805 0.391584 9.72428 23.1566 11.853 -1.63489 12.876 19.0075 TIMING: 46475000 CPU: 33974.4, 0.00849331/step Wall: 33974.4, 0.00849331/step, 8.31636 hours remaining, 3875.238281 MB of memory 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 1842.8491 10368.3171 6874.6975 81.8772 -67815.8824 -743.4870 0.0000 0.0000 22034.8187 -27356.8098 311.4333 -49391.6285 -27186.5644 309.9618 164.0813 168.2000 309408.1649 4.2432 3.1279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46475000 LDB: ============= START OF LOAD BALANCING ============== 33977.3 LDB: ============== END OF LOAD BALANCING =============== 33977.3 LDB: =============== DONE WITH MIGRATION ================ 33977.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33977.6 LDB: Largest compute 2882 load 0.044867 is 14.8% of average load 0.302181 LDB: Average compute 0.010298 is 3.4% of average load 0.302181 LDB: TIME 33977.6 LOAD: AVG 0.302181 MAX 0.326965 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33977.6 LOAD: AVG 0.302181 MAX 0.326965 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33977.6 LOAD: AVG 0.302181 MAX 0.318694 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33977.6 LDB: =============== DONE WITH MIGRATION ================ 33977.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46475500 -132.042 -279.408 72.6127 -279.408 716.569 -230.775 72.6127 -230.775 732.094 GPRESSURE: 46475500 -104.145 -107.421 20.5763 -104.868 689.78 -273.297 178.48 -67.1192 733.681 PRESSAVG: 46475500 -6.56799 -18.1925 -14.7787 -18.1925 -54.07 74.5679 -14.7787 74.5679 7.98608 GPRESSAVG: 46475500 -7.47596 -17.572 -14.5226 -16.9798 -53.5761 73.224 -13.1393 72.8832 7.49399 TIMING: 46475500 CPU: 33978.7, 0.00853048/step Wall: 33978.7, 0.00853048/step, 8.35158 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46475500 1794.7045 10337.1049 6816.7995 84.1693 -67986.6023 -656.3462 0.0000 0.0000 22092.5531 -27517.6173 312.2493 -49610.1704 -27341.0827 309.9199 438.8734 439.7719 309894.8095 -17.5507 -17.8527 PRESSURE: 46476000 474.591 272.519 170.933 272.519 1157.8 72.0889 170.933 72.0889 451.869 GPRESSURE: 46476000 506.301 396.141 -19.8614 58.4498 1155.82 297.825 165.537 131.042 448.354 PRESSAVG: 46476000 -31.6088 -3.36526 -28.2092 -3.36526 33.6381 17.8415 -28.2092 17.8415 41.0982 GPRESSAVG: 46476000 -31.0797 -1.80538 -27.7572 -5.66011 33.2742 17.2373 -28.1656 17.4569 41.8473 TIMING: 46476000 CPU: 33982.9, 0.00844001/step Wall: 33982.9, 0.00844001/step, 8.26183 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46476000 1889.2894 10263.3502 6803.2601 83.7894 -67678.4813 -560.2421 0.0000 0.0000 22007.6968 -27191.3375 311.0499 -49199.0342 -27008.4607 311.6274 694.7521 703.4928 311608.2701 14.3758 14.6806 PRESSURE: 46476500 -119.365 -147.51 219.288 -147.51 -802.457 -229.444 219.288 -229.444 -64.2874 GPRESSURE: 46476500 -54.046 26.5343 168.681 -141.309 -740.289 -309.011 373.176 -385.252 -91.0063 PRESSAVG: 46476500 -10.7513 53.1393 52.2526 53.1393 -4.10708 84.635 52.2526 84.635 -16.4943 GPRESSAVG: 46476500 -9.79088 55.0308 49.9791 53.8975 -2.81695 81.8861 50.5456 83.9458 -15.8638 TIMING: 46476500 CPU: 33987.2, 0.00853476/step Wall: 33987.2, 0.00853476/step, 8.3534 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46476500 1940.6479 10318.6701 6839.9597 91.0140 -67706.0772 -679.4762 0.0000 0.0000 21790.9752 -27404.2865 307.9868 -49195.2616 -27234.5316 309.8084 -328.7032 -295.1139 310648.4798 -10.4509 -9.4905 LDB: ============= START OF LOAD BALANCING ============== 33990.9 LDB: ============== END OF LOAD BALANCING =============== 33990.9 LDB: =============== DONE WITH MIGRATION ================ 33990.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33991.2 LDB: Largest compute 89 load 0.045191 is 15.1% of average load 0.299671 LDB: Average compute 0.010219 is 3.4% of average load 0.299671 LDB: TIME 33991.2 LOAD: AVG 0.299671 MAX 0.325365 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 33991.2 LOAD: AVG 0.299671 MAX 0.325365 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 33991.2 LOAD: AVG 0.299671 MAX 0.316082 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 33991.2 LDB: =============== DONE WITH MIGRATION ================ 33991.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46477000 233.863 -484.139 116.603 -484.139 215.833 215.648 116.603 215.648 95.2282 GPRESSURE: 46477000 403.601 -466.83 108.613 -553.483 104.496 306.593 273.247 10.1379 114.68 PRESSAVG: 46477000 31.0004 -18.9766 -17.8438 -18.9766 -50.1947 83.8429 -17.8438 83.8429 6.98305 GPRESSAVG: 46477000 32.7811 -18.2673 -20.5248 -18.0118 -49.7684 86.2591 -17.2976 84.9887 8.3506 TIMING: 46477000 CPU: 33991.4, 0.00847595/step Wall: 33991.4, 0.00847595/step, 8.29466 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46477000 1888.3674 10522.9918 6902.0250 88.8466 -67786.5687 -608.8904 0.0000 0.0000 21921.2601 -27071.9682 309.8282 -48993.2283 -26903.6285 309.9852 181.6413 207.5919 310745.4034 -4.0704 -2.8789 PRESSURE: 46477500 452.462 18.9141 -492.245 18.9141 111.137 127.56 -492.245 127.56 717.415 GPRESSURE: 46477500 487.401 27.9194 -286.058 44.3006 213.842 232.244 -512.991 130.726 709.316 PRESSAVG: 46477500 90.7334 -19.8895 -35.5507 -19.8895 -25.7143 52.2458 -35.5507 52.2458 5.19998 GPRESSAVG: 46477500 88.7073 -19.2834 -33.0866 -19.264 -26.6062 51.7207 -36.6161 50.7352 5.05193 TIMING: 46477500 CPU: 33995.7, 0.00846382/step Wall: 33995.7, 0.00846382/step, 8.28161 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46477500 1815.9094 10240.1052 6867.8959 74.7923 -67961.4322 -548.0070 0.0000 0.0000 22122.1424 -27388.5941 312.6675 -49510.7365 -27209.5916 310.7463 427.0048 470.1864 309673.3658 23.4064 22.3843 PRESSURE: 46478000 -110.277 -344.509 -207.3 -344.509 278.561 430.067 -207.3 430.067 -368.01 GPRESSURE: 46478000 -28.3263 -318.873 -14.2773 -185.491 290.519 444.529 -311.106 296.113 -404.283 PRESSAVG: 46478000 24.2254 37.1011 -60.1992 37.1011 -25.0824 44.9845 -60.1992 44.9845 7.07978 GPRESSAVG: 46478000 26.4196 34.7276 -60.065 35.2465 -27.3858 44.02 -61.2879 48.8049 7.47166 TIMING: 46478000 CPU: 33999.9, 0.00846065/step Wall: 33999.9, 0.00846065/step, 8.27734 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46478000 1860.2519 10368.6913 6793.7090 93.9747 -67882.5766 -606.6469 0.0000 0.0000 21659.4008 -27713.1959 306.1272 -49372.5967 -27551.9086 308.6247 -66.5751 -47.3636 310217.8306 2.0743 2.1685 LDB: ============= START OF LOAD BALANCING ============== 34004.4 LDB: ============== END OF LOAD BALANCING =============== 34004.4 LDB: =============== DONE WITH MIGRATION ================ 34004.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34004.7 LDB: Largest compute 130 load 0.042276 is 14.1% of average load 0.299735 LDB: Average compute 0.010239 is 3.4% of average load 0.299735 LDB: TIME 34004.7 LOAD: AVG 0.299735 MAX 0.321287 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34004.7 LOAD: AVG 0.299735 MAX 0.321287 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34004.7 LOAD: AVG 0.299735 MAX 0.315449 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34004.7 LDB: =============== DONE WITH MIGRATION ================ 34004.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46478500 149.291 -224.58 104.077 -224.58 -164.811 -40.5051 104.077 -40.5051 111.512 GPRESSURE: 46478500 138.668 -260.498 120.695 -126.35 -47.6375 85.394 -32.0367 -111.942 26.6694 PRESSAVG: 46478500 27.7704 -17.8001 -5.97867 -17.8001 -36.7227 51.8753 -5.97867 51.8753 -12.0114 GPRESSAVG: 46478500 28.3227 -16.3882 -5.38982 -16.5272 -37.3123 51.9808 -7.0996 51.6446 -10.2672 TIMING: 46478500 CPU: 34004.1, 0.0084427/step Wall: 34004.1, 0.0084427/step, 8.2586 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46478500 1925.5924 10397.0598 6811.8753 80.8103 -67653.5246 -642.9755 0.0000 0.0000 21846.4175 -27234.7448 308.7704 -49081.1622 -27064.8835 308.9148 31.9973 39.2334 311036.6918 -6.9879 -6.4189 PRESSURE: 46479000 47.8107 -183.041 -233.792 -183.041 -107.414 190.98 -233.792 190.98 457.427 GPRESSURE: 46479000 227.474 -99.3481 -174.559 -20.1124 -44.7573 141.846 -157.701 97.3767 298.352 PRESSAVG: 46479000 24.024 -3.36117 -57.8005 -3.36117 -15.755 33.1925 -57.8005 33.1925 -6.56194 GPRESSAVG: 46479000 25.0077 -4.17503 -58.745 -6.69852 -17.378 33.8673 -56.7836 31.4999 -4.86955 TIMING: 46479000 CPU: 34008.3, 0.00839042/step Wall: 34008.3, 0.00839042/step, 8.2063 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46479000 1847.1049 10279.5351 6913.3482 82.9452 -67516.1747 -776.2889 0.0000 0.0000 21932.5649 -27236.9655 309.9880 -49169.5303 -27067.3180 310.4857 132.6078 160.3561 310368.4598 0.5690 0.9200 PRESSURE: 46479500 -362.563 -38.9711 -21.841 -38.9711 -265.634 -26.4952 -21.841 -26.4952 62.2766 GPRESSURE: 46479500 -152.477 -1.74634 9.39834 93.7518 -408.884 -81.1038 -274.496 40.8021 -12.3872 PRESSAVG: 46479500 9.3336 -21.7484 29.7669 -21.7484 0.491814 6.99708 29.7669 6.99708 15.7045 GPRESSAVG: 46479500 8.65121 -21.7582 31.5165 -19.8805 0.443944 6.80639 27.5036 7.61037 15.031 TIMING: 46479500 CPU: 34012.5, 0.00839378/step Wall: 34012.5, 0.00839378/step, 8.20842 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46479500 1878.4316 10337.8804 6772.7901 73.1868 -67812.3464 -539.2378 0.0000 0.0000 22135.4547 -27153.8405 312.8556 -49289.2952 -26971.9611 309.9961 -188.6401 -191.2495 311612.1527 8.5100 8.0421 LDB: ============= START OF LOAD BALANCING ============== 34017.8 LDB: ============== END OF LOAD BALANCING =============== 34017.8 LDB: =============== DONE WITH MIGRATION ================ 34017.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34018.2 LDB: Largest compute 130 load 0.043276 is 14.4% of average load 0.300736 LDB: Average compute 0.010207 is 3.4% of average load 0.300736 LDB: TIME 34018.2 LOAD: AVG 0.300736 MAX 0.322577 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34018.2 LOAD: AVG 0.300736 MAX 0.322577 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34018.2 LOAD: AVG 0.300736 MAX 0.317208 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34018.2 LDB: =============== DONE WITH MIGRATION ================ 34018.2 Info: useSync: 1 useProxySync: 0 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 -502.735 213.6 -28.0716 213.6 -645.994 76.7468 -28.0716 76.7468 -72.405 GPRESSURE: 46480000 -424.124 133.038 -151.377 157.48 -727.934 41.3565 -179.721 103.762 -46.0809 PRESSAVG: 46480000 -9.19538 2.12055 -57.1294 2.12055 49.1925 41.7001 -57.1294 41.7001 4.64775 GPRESSAVG: 46480000 -8.84222 1.73637 -58.9772 1.52319 49.9466 44.4134 -58.9107 41.3371 4.03626 TIMING: 46480000 CPU: 34016.8, 0.00848949/step Wall: 34016.8, 0.00848949/step, 8.30084 hours remaining, 3875.238281 MB of memory 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 1886.5754 10225.6628 6810.7466 89.3148 -67337.3402 -808.9944 0.0000 0.0000 21938.6328 -27195.4021 310.0738 -49134.0349 -27021.9777 310.4760 -407.0447 -399.3797 313294.1699 14.8816 15.0469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46480000 PRESSURE: 46480500 483.915 191.73 -100.728 191.73 -523.056 204.152 -100.728 204.152 15.5101 GPRESSURE: 46480500 510.269 192.884 -8.1842 -18.7145 -473.916 332.669 -249.693 134.132 11.9733 PRESSAVG: 46480500 58.8963 38.3128 -64.0159 38.3128 -29.4404 -18.0635 -64.0159 -18.0635 24.9517 GPRESSAVG: 46480500 57.6618 35.6316 -63.9407 38.9458 -30.2013 -19.1076 -63.9026 -21.7994 24.7683 TIMING: 46480500 CPU: 34021, 0.00846259/step Wall: 34021, 0.00846259/step, 8.27336 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46480500 1881.4888 10297.0715 6867.0414 89.4946 -67607.1004 -630.9198 0.0000 0.0000 21980.7305 -27122.1934 310.6688 -49102.9239 -26951.6351 311.0211 -7.8770 16.1089 311427.2339 18.1359 17.4096 PRESSURE: 46481000 142.815 -413.34 202.603 -413.34 -160.581 -102.335 202.603 -102.335 89.8144 GPRESSURE: 46481000 211.248 -395.014 149.682 -453.837 -246.278 -78.756 -99.6527 -81.5966 198.389 PRESSAVG: 46481000 -34.1069 58.0044 26.3185 58.0044 25.3814 10.7232 26.3185 10.7232 3.62172 GPRESSAVG: 46481000 -34.8714 61.4989 25.8014 57.0745 24.7721 10.9821 26.9054 15.0173 5.07143 TIMING: 46481000 CPU: 34025.2, 0.00845746/step Wall: 34025.2, 0.00845746/step, 8.26717 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46481000 1908.5525 10456.7930 6803.3819 78.7319 -67791.4764 -618.0881 0.0000 0.0000 22072.3435 -27089.7616 311.9636 -49162.1051 -26923.6167 312.2259 24.0162 54.4532 311080.9606 -1.7012 -1.6760 PRESSURE: 46481500 467.937 232.809 205.048 232.809 257.093 14.2299 205.048 14.2299 154.328 GPRESSURE: 46481500 520.107 397.693 200.887 127.948 244.737 -126.889 133.967 142.588 168.887 PRESSAVG: 46481500 26.4613 -8.21433 -1.75887 -8.21433 -0.959117 -7.57024 -1.75887 -7.57024 38.5177 GPRESSAVG: 46481500 27.3354 -8.55341 -1.03952 -4.7304 -0.541657 -7.3166 -0.584883 -8.20433 36.7912 TIMING: 46481500 CPU: 34029.4, 0.00842475/step Wall: 34029.4, 0.00842475/step, 8.23402 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46481500 1858.0048 10494.9860 6814.6883 92.0848 -67889.7141 -615.3536 0.0000 0.0000 21843.2874 -27402.0165 308.7262 -49245.3039 -27229.2329 311.0156 293.1190 311.2440 310943.2300 21.3400 21.1950 LDB: ============= START OF LOAD BALANCING ============== 34031.4 LDB: ============== END OF LOAD BALANCING =============== 34031.4 LDB: =============== DONE WITH MIGRATION ================ 34031.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34031.7 LDB: Largest compute 1282 load 0.042769 is 14.2% of average load 0.301208 LDB: Average compute 0.010241 is 3.4% of average load 0.301208 LDB: TIME 34031.7 LOAD: AVG 0.301208 MAX 0.332824 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34031.7 LOAD: AVG 0.301208 MAX 0.332824 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34031.7 LOAD: AVG 0.301208 MAX 0.317162 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34031.7 LDB: =============== DONE WITH MIGRATION ================ 34031.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46482000 -70.2711 29.3661 -157.995 29.3661 140.864 -198.409 -157.995 -198.409 -214.955 GPRESSURE: 46482000 53.309 108.436 -90.7696 95.6475 137.846 -165.161 -62.7659 -291.365 -302.046 PRESSAVG: 46482000 23.9934 18.4783 -28.0911 18.4783 10.3667 -25.6543 -28.0911 -25.6543 11.5308 GPRESSAVG: 46482000 23.3453 18.2625 -28.3288 18.162 9.2228 -25.3474 -26.3261 -26.0171 11.8906 TIMING: 46482000 CPU: 34033.7, 0.00848933/step Wall: 34033.7, 0.00848933/step, 8.29596 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46482000 1900.7638 10398.1647 6827.2598 92.6191 -67781.3075 -566.9187 0.0000 0.0000 21740.0813 -27389.3375 307.2675 -49129.4188 -27214.3337 310.7039 -48.1208 -36.9637 310788.3724 15.2970 14.8196 PRESSURE: 46482500 -323.575 453.713 -250.639 453.713 -481.238 -95.7469 -250.639 -95.7469 -73.2288 GPRESSURE: 46482500 -225.62 418.662 -390.743 349.655 -472.469 -178.565 -173.705 96.0904 -100.746 PRESSAVG: 46482500 56.196 -26.775 -32.6563 -26.775 -22.1308 -32.4541 -32.6563 -32.4541 -7.80948 GPRESSAVG: 46482500 55.6768 -24.9529 -33.0823 -30.1626 -20.7152 -32.3682 -33.5603 -32.6292 -6.8151 TIMING: 46482500 CPU: 34037.9, 0.00845965/step Wall: 34037.9, 0.00845965/step, 8.26578 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46482500 1910.3653 10397.6944 6811.0649 86.5015 -67746.1799 -746.8429 0.0000 0.0000 21966.9484 -27320.4482 310.4740 -49287.3966 -27147.5760 310.4933 -292.6805 -266.2783 309474.6417 8.7519 9.3822 PRESSURE: 46483000 -43.1821 -255.958 351.899 -255.958 -144.322 120.945 351.899 120.945 -31.1081 GPRESSURE: 46483000 -54.6893 -348.867 288.931 -221.478 -195.424 86.9593 487.175 139.989 40.8926 PRESSAVG: 46483000 3.38853 50.2501 -9.95914 50.2501 3.07778 22.9906 -9.95914 22.9906 -8.15907 GPRESSAVG: 46483000 2.40164 49.3103 -9.37657 51.5866 3.65119 22.1828 -6.75857 24.7091 -10.0628 TIMING: 46483000 CPU: 34042.1, 0.00841662/step Wall: 34042.1, 0.00841662/step, 8.22257 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46483000 1905.9204 10420.8147 6807.2083 96.1876 -67663.7041 -770.5772 0.0000 0.0000 21797.5023 -27406.6480 308.0791 -49204.1503 -27236.5165 310.3069 -72.8707 -69.7401 309911.3831 -0.5643 -1.3366 LDB: ============= START OF LOAD BALANCING ============== 34044.9 LDB: ============== END OF LOAD BALANCING =============== 34044.9 LDB: =============== DONE WITH MIGRATION ================ 34044.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34045.3 LDB: Largest compute 2865 load 0.042503 is 14.2% of average load 0.299678 LDB: Average compute 0.010248 is 3.4% of average load 0.299678 LDB: TIME 34045.3 LOAD: AVG 0.299678 MAX 0.329053 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34045.3 LOAD: AVG 0.299678 MAX 0.329053 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34045.3 LOAD: AVG 0.299678 MAX 0.31597 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34045.3 LDB: =============== DONE WITH MIGRATION ================ 34045.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46483500 -149.068 406.617 156.582 406.617 -362.406 -0.400573 156.582 -0.400573 -477.703 GPRESSURE: 46483500 -191.591 312.718 30.894 292.291 -362.288 -58.5389 261.639 24.2449 -379.024 PRESSAVG: 46483500 25.9621 12.2278 -6.88776 12.2278 -22.1725 50.7615 -6.88776 50.7615 25.2302 GPRESSAVG: 46483500 25.6191 14.3048 -6.25072 12.8635 -22.2056 52.1181 -8.53114 54.626 27.008 TIMING: 46483500 CPU: 34046.3, 0.00844793/step Wall: 34046.3, 0.00844793/step, 8.25198 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46483500 1905.3274 10252.4975 6757.7720 84.3488 -67719.3792 -775.3375 0.0000 0.0000 22095.1851 -27399.5858 312.2865 -49494.7709 -27223.2788 309.4536 -329.7258 -310.9675 309970.4995 9.6732 10.1405 PRESSURE: 46484000 -20.3617 -398.117 -555.661 -398.117 145.118 -342.027 -555.661 -342.027 -249.231 GPRESSURE: 46484000 -211.877 -369.583 -738.362 -310.825 335.388 -145.062 -483.963 -261.51 -273.54 PRESSAVG: 46484000 36.6887 40.5308 33.0948 40.5308 -17.9596 -12.2639 33.0948 -12.2639 18.236 GPRESSAVG: 46484000 38.3946 40.7368 31.293 38.2648 -18.9816 -11.557 32.3837 -13.2706 19.1896 TIMING: 46484000 CPU: 34050.6, 0.00844519/step Wall: 34050.6, 0.00844519/step, 8.24814 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46484000 1874.8105 10364.3123 6819.6033 82.0233 -67763.6598 -761.4387 0.0000 0.0000 21960.3989 -27423.9502 310.3814 -49384.3491 -27251.5975 309.6568 -41.4918 -50.0096 311001.8064 12.3217 12.8675 PRESSURE: 46484500 -272.343 -388.909 -172.75 -388.909 -142.154 441.78 -172.75 441.78 304.423 GPRESSURE: 46484500 -267.172 -346.871 -50.7734 -270.263 -39.4625 381.267 -199.292 475.021 287.538 PRESSAVG: 46484500 -12.1161 -10.8416 -30.9119 -10.8416 -31.17 -8.52755 -30.9119 -8.52755 6.74245 GPRESSAVG: 46484500 -13.5422 -11.3332 -29.917 -10.7376 -29.873 -10.6236 -30.4098 -9.63058 6.43037 TIMING: 46484500 CPU: 34054.8, 0.00849923/step Wall: 34054.8, 0.00849923/step, 8.29973 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46484500 1822.6579 10387.1462 6821.6156 83.4413 -67730.8087 -654.0709 0.0000 0.0000 21846.8794 -27423.1392 308.7770 -49270.0186 -27254.8318 309.4093 -36.6914 -6.3654 311530.8054 -12.1812 -12.3283 LDB: ============= START OF LOAD BALANCING ============== 34058.5 LDB: ============== END OF LOAD BALANCING =============== 34058.5 LDB: =============== DONE WITH MIGRATION ================ 34058.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34058.8 LDB: Largest compute 2882 load 0.047021 is 15.7% of average load 0.299925 LDB: Average compute 0.010239 is 3.4% of average load 0.299925 LDB: TIME 34058.8 LOAD: AVG 0.299925 MAX 0.323661 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34058.8 LOAD: AVG 0.299925 MAX 0.323661 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34058.8 LOAD: AVG 0.299925 MAX 0.31625 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34058.8 LDB: =============== DONE WITH MIGRATION ================ 34058.8 Info: useSync: 1 useProxySync: 0 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 -138.253 -4.77637 -119.137 -4.77637 -896.963 -180.798 -119.137 -180.798 -543.72 GPRESSURE: 46485000 -109.732 140.8 -299.002 -160.531 -799.399 -73.1561 22.884 -249.589 -541.59 PRESSAVG: 46485000 -23.8732 -27.2605 18.453 -27.2605 -9.64195 3.4315 18.453 3.4315 -13.3127 GPRESSAVG: 46485000 -22.2803 -27.4191 18.5594 -25.835 -8.85789 2.83435 19.8327 2.82346 -13.4891 TIMING: 46485000 CPU: 34059, 0.00846326/step Wall: 34059, 0.00846326/step, 8.26344 hours remaining, 3875.238281 MB of memory 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 1927.3861 10358.9569 6810.3881 84.4872 -67461.7717 -886.6857 0.0000 0.0000 21867.9838 -27299.2553 309.0753 -49167.2391 -27119.9506 310.0134 -526.3123 -483.5737 310146.3619 -15.6093 -14.8758 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46485000 PRESSURE: 46485500 -71.0836 83.9122 14.1449 83.9122 325.787 322.703 14.1449 322.703 61.0837 GPRESSURE: 46485500 -160.079 202.446 -63.1064 112.609 470.152 365.817 120.908 269.115 30.4876 PRESSAVG: 46485500 10.0366 -11.4836 42.6951 -11.4836 -52.4589 -44.2456 42.6951 -44.2456 -26.6324 GPRESSAVG: 46485500 10.1461 -12.1079 44.3954 -10.8913 -54.2741 -42.8572 40.3635 -44.6573 -26.3892 TIMING: 46485500 CPU: 34063.3, 0.00845199/step Wall: 34063.3, 0.00845199/step, 8.25125 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46485500 1776.5315 10435.2234 6829.4026 76.8432 -67898.1103 -526.3305 0.0000 0.0000 22076.9065 -27229.5336 312.0281 -49306.4400 -27056.2153 310.1077 105.2624 113.5203 310784.9662 -23.0182 -23.5057 PRESSURE: 46486000 311.939 -41.3763 401.237 -41.3763 112.33 -30.8747 401.237 -30.8747 290.988 GPRESSURE: 46486000 220.27 -104.887 317.927 -115.537 195.171 -65.5236 363.251 32.7582 402.953 PRESSAVG: 46486000 28.9721 8.07689 -19.1152 8.07689 11.7429 42.9194 -19.1152 42.9194 18.2078 GPRESSAVG: 46486000 27.5778 7.29372 -18.7125 9.5703 12.1515 42.0994 -14.919 43.0385 16.2003 TIMING: 46486000 CPU: 34067.5, 0.00844996/step Wall: 34067.5, 0.00844997/step, 8.24811 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46486000 1875.4444 10323.1869 6793.5237 96.0479 -67651.8650 -697.9751 0.0000 0.0000 21846.7632 -27414.8741 308.7753 -49261.6373 -27241.7350 310.1953 238.4190 272.7979 310013.1160 19.6409 18.6432 LDB: ============= START OF LOAD BALANCING ============== 34072 LDB: ============== END OF LOAD BALANCING =============== 34072 LDB: =============== DONE WITH MIGRATION ================ 34072 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34072.4 LDB: Largest compute 2882 load 0.043487 is 14.5% of average load 0.300485 LDB: Average compute 0.010271 is 3.4% of average load 0.300485 LDB: TIME 34072.4 LOAD: AVG 0.300485 MAX 0.331983 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34072.4 LOAD: AVG 0.300485 MAX 0.331983 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34072.4 LOAD: AVG 0.300485 MAX 0.316668 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34072.4 LDB: =============== DONE WITH MIGRATION ================ 34072.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46486500 202.224 -84.734 216.867 -84.734 -700.22 177.852 216.867 177.852 217.035 GPRESSURE: 46486500 82.9732 60.6399 375.461 -104.016 -686.945 180.497 44.4359 54.8224 343.544 PRESSAVG: 46486500 3.62988 2.41026 -81.6152 2.41026 87.4386 17.2898 -81.6152 17.2898 -15.4036 GPRESSAVG: 46486500 6.07588 1.10055 -81.3834 2.0878 87.5705 18.0544 -82.5265 15.7631 -14.8642 TIMING: 46486500 CPU: 34071.8, 0.00857608/step Wall: 34071.8, 0.00857608/step, 8.37002 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46486500 1877.5172 10467.3034 6796.7231 91.6840 -67319.5121 -842.6742 0.0000 0.0000 21982.2585 -26946.7001 310.6904 -48928.9586 -26779.2947 311.0374 -93.6537 -86.8095 310801.7658 25.2216 26.2607 PRESSURE: 46487000 -651.73 -214.088 96.5487 -214.088 -358.234 -336.362 96.5487 -336.362 -140.459 GPRESSURE: 46487000 -638.64 -122.589 157.739 -243.642 -194.184 -262.767 20.173 -428.555 -303.282 PRESSAVG: 46487000 -50.2316 -23.1985 -5.75389 -23.1985 30.3445 -9.26141 -5.75389 -9.26141 10.439 GPRESSAVG: 46487000 -51.0694 -23.2884 -3.16737 -23.5353 30.8587 -7.8505 -6.24634 -11.2896 11.64 TIMING: 46487000 CPU: 34076.1, 0.0085782/step Wall: 34076.1, 0.0085782/step, 8.37089 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46487000 1793.4248 10299.6009 6803.8619 86.0463 -67608.0278 -624.7002 0.0000 0.0000 21920.3122 -27329.4820 309.8149 -49249.7941 -27156.1438 310.6095 -383.4747 -378.7018 311353.6981 -3.1494 -2.8569 PRESSURE: 46487500 95.1995 476.964 207.541 476.964 -200.841 76.3053 207.541 76.3053 313.022 GPRESSURE: 46487500 -13.6279 437.928 200.467 314.546 -252.054 1.72045 140.542 -2.50569 574.248 PRESSAVG: 46487500 20.3955 0.630308 55.9791 0.630308 14.5446 -45.499 55.9791 -45.499 20.2568 GPRESSAVG: 46487500 19.7859 -2.13614 54.984 2.83749 15.932 -45.1831 55.6494 -46.3131 17.314 TIMING: 46487500 CPU: 34080.3, 0.00848198/step Wall: 34080.3, 0.00848198/step, 8.27582 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46487500 1855.0563 10289.9904 6804.0877 85.1889 -67823.1156 -721.0828 0.0000 0.0000 21915.4146 -27594.4604 309.7456 -49509.8751 -27424.3120 309.5878 69.1267 102.8553 310296.0490 18.3989 17.6773 LDB: ============= START OF LOAD BALANCING ============== 34085.7 LDB: ============== END OF LOAD BALANCING =============== 34085.7 LDB: =============== DONE WITH MIGRATION ================ 34085.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34086 LDB: Largest compute 140 load 0.041610 is 13.8% of average load 0.300532 LDB: Average compute 0.010265 is 3.4% of average load 0.300532 LDB: TIME 34086 LOAD: AVG 0.300532 MAX 0.32557 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34086 LOAD: AVG 0.300532 MAX 0.32557 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34086 LOAD: AVG 0.300532 MAX 0.316667 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34086 LDB: =============== DONE WITH MIGRATION ================ 34086 Info: useSync: 1 useProxySync: 0 PRESSURE: 46488000 0.165592 -375.155 364.792 -375.155 -131.952 276.583 364.792 276.583 167.328 GPRESSURE: 46488000 101.823 -56.0197 284.579 -396.227 -119.465 333.141 263.893 120.701 137.52 PRESSAVG: 46488000 25.8993 -39.958 34.3869 -39.958 -44.3783 -48.2742 34.3869 -48.2742 19.0319 GPRESSAVG: 46488000 26.2787 -36.5318 34.7536 -40.4552 -45.9037 -48.2259 34.5607 -47.9873 18.3407 TIMING: 46488000 CPU: 34084.6, 0.00854032/step Wall: 34084.6, 0.00854032/step, 8.33155 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46488000 1878.1359 10253.2684 6765.3900 65.1955 -67894.2453 -539.4270 0.0000 0.0000 21935.3854 -27536.2970 310.0279 -49471.6824 -27361.3753 309.5534 11.8471 39.9592 309440.6052 0.1843 -0.4281 PRESSURE: 46488500 -472.198 200.717 120.571 200.717 -30.7214 -62.7293 120.571 -62.7293 -151.019 GPRESSURE: 46488500 -421.308 204.596 -12.7524 154.87 96.1711 12.8214 101.189 -217.883 -197.112 PRESSAVG: 46488500 29.935 -52.786 15.8555 -52.786 -69.0991 -68.3444 15.8555 -68.3444 -18.0898 GPRESSAVG: 46488500 28.0945 -54.0841 14.6565 -53.5409 -68.5528 -66.7432 17.44 -69.4283 -17.1642 TIMING: 46488500 CPU: 34088.8, 0.00844481/step Wall: 34088.8, 0.00844481/step, 8.23721 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46488500 1828.6767 10243.7096 6838.0482 95.3978 -67615.6748 -803.4276 0.0000 0.0000 21851.0196 -27562.2506 308.8355 -49413.2701 -27389.9433 308.3395 -217.9792 -174.0828 312137.0845 -19.0846 -19.2075 PRESSURE: 46489000 -940.052 -153.626 341.931 -153.626 -376.627 -416.511 341.931 -416.511 -58.5788 GPRESSURE: 46489000 -835.959 -341.898 352.831 -103.894 -239.68 -411.66 214.825 -243.018 -214.231 PRESSAVG: 46489000 1.43342 3.34346 49.0586 3.34346 -28.6807 -27.792 49.0586 -27.792 12.1005 GPRESSAVG: 46489000 3.07989 3.31021 49.2219 2.55265 -28.696 -26.6647 47.9204 -25.4234 11.2997 TIMING: 46489000 CPU: 34093, 0.00846431/step Wall: 34093, 0.00846431/step, 8.25505 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46489000 1825.5767 10267.3106 6795.4134 78.6771 -67883.3941 -694.2117 0.0000 0.0000 21877.6719 -27732.9561 309.2122 -49610.6280 -27559.2656 307.9367 -458.4192 -429.9570 310143.3835 -5.0489 -4.7722 PRESSURE: 46489500 -563.442 258.503 -177.697 258.503 -663.891 150.396 -177.697 150.396 -246.676 GPRESSURE: 46489500 -536.814 321.31 -65.0428 239.41 -680.887 74.8211 -92.229 211.807 -147.823 PRESSAVG: 46489500 68.5473 13.0517 19.9138 13.0517 0.768117 -45.3946 19.9138 -45.3946 24.2748 GPRESSAVG: 46489500 67.2263 14.4427 19.1549 13.6511 0.806817 -46.3861 20.7131 -48.6001 24.5094 TIMING: 46489500 CPU: 34097.3, 0.00846799/step Wall: 34097.3, 0.00846799/step, 8.25746 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46489500 1871.9916 10440.8457 6811.3065 85.7761 -67611.7430 -827.4783 0.0000 0.0000 21918.4539 -27310.8474 309.7886 -49229.3013 -27141.8452 309.5169 -491.3361 -455.1748 311298.4169 31.1968 30.8475 LDB: ============= START OF LOAD BALANCING ============== 34099.2 LDB: ============== END OF LOAD BALANCING =============== 34099.2 LDB: =============== DONE WITH MIGRATION ================ 34099.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34099.6 LDB: Largest compute 2942 load 0.041247 is 13.7% of average load 0.300962 LDB: Average compute 0.010251 is 3.4% of average load 0.300962 LDB: TIME 34099.6 LOAD: AVG 0.300962 MAX 0.324286 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34099.6 LOAD: AVG 0.300962 MAX 0.324286 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34099.6 LOAD: AVG 0.300962 MAX 0.317432 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34099.6 LDB: =============== DONE WITH MIGRATION ================ 34099.6 Info: useSync: 1 useProxySync: 0 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 -434.333 -99.6616 46.8174 -99.6616 -16.0637 -255.599 46.8174 -255.599 18.822 GPRESSURE: 46490000 -424.476 -304.595 65.6631 -11.8781 93.5691 -265.85 -25.3493 -123.566 -43.1386 PRESSAVG: 46490000 -35.2782 -23.7246 4.94696 -23.7246 -35.8837 -61.4375 4.94696 -61.4375 -15.9511 GPRESSAVG: 46490000 -34.3321 -24.2683 5.63686 -23.0129 -34.618 -59.9274 3.56689 -61.338 -16.0885 TIMING: 46490000 CPU: 34101.5, 0.00848496/step Wall: 34101.5, 0.00848496/step, 8.27284 hours remaining, 3875.238281 MB of memory 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 1856.1269 10308.0437 6843.5633 82.6324 -67862.3847 -594.9602 0.0000 0.0000 21857.0380 -27509.9406 308.9206 -49366.9786 -27340.9620 309.5530 -143.8582 -124.6819 310621.5675 -29.0377 -28.3462 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46490000 PRESSURE: 46490500 182.173 73.7787 -239.476 73.7787 195.383 -520.867 -239.476 -520.867 -384.794 GPRESSURE: 46490500 153.956 -20.3651 -249.456 -89.087 194.321 -531.309 -299.75 -463.196 -297.054 PRESSAVG: 46490500 38.83 -63.3927 -46.3543 -63.3927 -35.0435 -44.0594 -46.3543 -44.0594 15.9029 GPRESSAVG: 46490500 40.0622 -64.3882 -46.4839 -64.5649 -34.8528 -45.6525 -44.3038 -42.6514 15.7011 TIMING: 46490500 CPU: 34105.8, 0.00848768/step Wall: 34105.8, 0.00848768/step, 8.27431 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46490500 1866.2821 10440.3411 6871.8896 87.6503 -67762.5012 -741.9265 0.0000 0.0000 21862.0521 -27376.2123 308.9914 -49238.2644 -27200.5226 309.7671 -2.4126 17.0742 311379.3471 6.5631 6.9702 PRESSURE: 46491000 367.529 133.853 58.5611 133.853 110.235 -5.37428 58.5611 -5.37428 -198.755 GPRESSURE: 46491000 230.673 81.5927 171.328 142.467 188.405 55.7205 -89.5211 97.0554 -129.371 PRESSAVG: 46491000 -57.9988 -10.2167 -66.0057 -10.2167 69.627 -70.1798 -66.0057 -70.1798 -13.4578 GPRESSAVG: 46491000 -61.1408 -9.28236 -64.6251 -10.2548 69.1743 -71.4173 -67.0312 -69.8968 -15.3209 TIMING: 46491000 CPU: 34110, 0.00853175/step Wall: 34110, 0.00853175/step, 8.31608 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46491000 1849.1282 10449.8383 6796.3021 102.1056 -67579.9227 -711.4580 0.0000 0.0000 21832.2393 -27261.7673 308.5701 -49094.0066 -27087.9861 310.2308 93.0029 96.5688 310817.9552 -0.6099 -2.4292 LDB: ============= START OF LOAD BALANCING ============== 34112.8 LDB: ============== END OF LOAD BALANCING =============== 34112.8 LDB: =============== DONE WITH MIGRATION ================ 34112.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34113.2 LDB: Largest compute 2970 load 0.043344 is 14.4% of average load 0.299984 LDB: Average compute 0.010212 is 3.4% of average load 0.299984 LDB: TIME 34113.2 LOAD: AVG 0.299984 MAX 0.325748 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34113.2 LOAD: AVG 0.299984 MAX 0.325748 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34113.2 LOAD: AVG 0.299984 MAX 0.31637 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34113.2 LDB: =============== DONE WITH MIGRATION ================ 34113.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46491500 -81.7159 135.855 -30.4598 135.855 90.6745 130.218 -30.4598 130.218 965.701 GPRESSURE: 46491500 -59.7689 262.249 -147.242 228.762 78.2143 25.3534 148.347 113.54 1066 PRESSAVG: 46491500 -26.9633 10.6917 -5.80128 10.6917 4.50557 1.93313 -5.80128 1.93313 -37.5592 GPRESSAVG: 46491500 -29.0487 9.38176 -5.64124 10.556 5.0068 2.23325 -4.62698 1.76686 -36.7447 TIMING: 46491500 CPU: 34114.3, 0.00854223/step Wall: 34114.3, 0.00854222/step, 8.32511 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46491500 1880.9254 10389.1617 6776.9935 88.0572 -67857.3969 -366.4222 0.0000 0.0000 22078.3243 -27010.3570 312.0481 -49088.6814 -26839.2545 311.5716 324.8866 361.4834 312409.2378 -20.0057 -20.2622 PRESSURE: 46492000 -523.856 -71.0328 93.6538 -71.0328 -310.934 -550.209 93.6538 -550.209 99.9843 GPRESSURE: 46492000 -299.607 57.8306 122.527 -95.6858 -453.283 -598.03 -7.87761 -186.73 63.2817 PRESSAVG: 46492000 -16.5422 24.2107 39.345 24.2107 31.7633 -39.6753 39.345 -39.6753 -6.75086 GPRESSAVG: 46492000 -15.8832 26.5363 40.0057 23.2848 32.7687 -38.2911 36.9789 -40.113 -8.03189 TIMING: 46492000 CPU: 34118.6, 0.00853121/step Wall: 34118.6, 0.00853121/step, 8.31319 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46492000 1859.9115 10371.2654 6809.5812 84.2139 -67698.2320 -643.6708 0.0000 0.0000 21938.4530 -27278.4778 310.0712 -49216.9308 -27116.2972 311.1491 -244.9353 -229.8696 310856.6376 2.8234 2.9512 PRESSURE: 46492500 38.5719 -83.9969 -62.6161 -83.9969 478.614 15.4938 -62.6161 15.4938 324.842 GPRESSURE: 46492500 150.831 41.1135 -176.715 -164.677 400.235 38.4763 -92.1387 -59.1695 361.979 PRESSAVG: 46492500 -29.3051 83.6606 -38.4619 83.6606 -38.906 -13.3102 -38.4619 -13.3102 1.88024 GPRESSAVG: 46492500 -28.3985 81.7821 -39.9369 82.8166 -38.2149 -13.7621 -38.2855 -11.6024 0.876739 TIMING: 46492500 CPU: 34122.8, 0.00849212/step Wall: 34122.8, 0.00849212/step, 8.27392 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46492500 1888.1622 10401.3915 6801.6374 84.8724 -68058.9134 -548.2573 0.0000 0.0000 21918.0238 -27513.0833 309.7825 -49431.1071 -27341.8508 310.2953 280.6761 304.3484 310978.2967 -22.1103 -21.9122 LDB: ============= START OF LOAD BALANCING ============== 34126.5 LDB: ============== END OF LOAD BALANCING =============== 34126.5 LDB: =============== DONE WITH MIGRATION ================ 34126.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34126.8 LDB: Largest compute 3237 load 0.043105 is 14.4% of average load 0.299341 LDB: Average compute 0.010200 is 3.4% of average load 0.299341 LDB: TIME 34126.8 LOAD: AVG 0.299341 MAX 0.329885 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34126.8 LOAD: AVG 0.299341 MAX 0.329885 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34126.8 LOAD: AVG 0.299341 MAX 0.314991 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34126.8 LDB: =============== DONE WITH MIGRATION ================ 34126.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46493000 -469.258 76.9891 280.073 76.9891 -373.406 95.4978 280.073 95.4978 -488.664 GPRESSURE: 46493000 -356.474 127.981 204.431 -4.52027 -413.02 -17.9582 200.263 98.2181 -542.306 PRESSAVG: 46493000 43.2218 39.8723 -30.2 39.8723 14.0183 10.7263 -30.2 10.7263 -8.70224 GPRESSAVG: 46493000 42.6555 41.7417 -30.4445 40.9456 14.5699 11.7112 -28.6847 7.88531 -9.96401 TIMING: 46493000 CPU: 34127, 0.00845209/step Wall: 34127, 0.00845209/step, 8.23375 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46493000 1846.5553 10379.3706 6781.2813 70.0955 -67902.6053 -653.8289 0.0000 0.0000 21794.3697 -27684.7618 308.0348 -49479.1315 -27515.1229 309.0983 -443.7761 -437.2667 311139.0782 16.1793 15.7538 PRESSURE: 46493500 423.96 -64.4678 -247.435 -64.4678 -252.872 -268.918 -247.435 -268.918 43.0325 GPRESSURE: 46493500 401.314 -63.0443 -185.185 -193.039 -90.1926 -157.287 -106.088 -176.819 -43.8069 PRESSAVG: 46493500 65.7784 17.5126 -14.842 17.5126 -44.9204 38.7747 -14.842 38.7747 -16.5508 GPRESSAVG: 46493500 66.0037 15.958 -14.1663 16.3687 -44.7998 37.8536 -15.3835 38.277 -16.3012 TIMING: 46493500 CPU: 34131.3, 0.00846798/step Wall: 34131.3, 0.00846798/step, 8.24804 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46493500 1882.4993 10399.3665 6804.3455 84.3905 -68040.3304 -545.4211 0.0000 0.0000 21950.3963 -27464.7535 310.2401 -49415.1497 -27297.9452 309.5935 71.3736 89.1049 310476.5628 1.4357 1.6342 PRESSURE: 46494000 524.766 238.091 7.06963 238.091 -171.691 216.432 7.06963 216.432 -655.14 GPRESSURE: 46494000 416.865 199.328 128.27 245.371 -180.181 228.752 50.5928 20.3637 -400.516 PRESSAVG: 46494000 66.7653 -8.2498 -77.5365 -8.2498 -32.4054 22.1329 -77.5365 22.1329 18.5149 GPRESSAVG: 46494000 64.5408 -7.50424 -76.6365 -8.53356 -29.3531 22.5952 -76.2218 21.3798 19.2942 TIMING: 46494000 CPU: 34135.5, 0.00843246/step Wall: 34135.5, 0.00843246/step, 8.21228 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46494000 1868.4971 10360.9066 6778.5562 80.9537 -67613.8586 -724.0305 0.0000 0.0000 21756.7836 -27492.1920 307.5036 -49248.9755 -27330.9866 309.9747 -100.6884 -54.6106 309866.7989 17.6249 18.1606 LDB: ============= START OF LOAD BALANCING ============== 34140 LDB: ============== END OF LOAD BALANCING =============== 34140 LDB: =============== DONE WITH MIGRATION ================ 34140 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34140.3 LDB: Largest compute 2942 load 0.043601 is 14.5% of average load 0.300071 LDB: Average compute 0.010267 is 3.4% of average load 0.300071 LDB: TIME 34140.3 LOAD: AVG 0.300071 MAX 0.325737 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34140.3 LOAD: AVG 0.300071 MAX 0.325737 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34140.3 LOAD: AVG 0.300071 MAX 0.316523 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34140.3 LDB: =============== DONE WITH MIGRATION ================ 34140.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46494500 -135.786 11.8372 193.735 11.8372 -22.9466 288.491 193.735 288.491 -404.853 GPRESSURE: 46494500 8.03507 -47.3023 338.213 -68.7724 -37.5724 239.57 227.946 289.011 -476.617 PRESSAVG: 46494500 18.1006 -9.45965 -44.1543 -9.45965 -28.9417 -12.2224 -44.1543 -12.2224 2.76623 GPRESSAVG: 46494500 19.1067 -8.89826 -42.9769 -10.1713 -29.612 -13.0227 -44.7948 -10.6289 1.3773 TIMING: 46494500 CPU: 34139.7, 0.00851853/step Wall: 34139.7, 0.00851853/step, 8.29492 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46494500 1843.5441 10387.6589 6765.9335 80.3135 -67982.6108 -566.2732 0.0000 0.0000 21725.4737 -27745.9603 307.0611 -49471.4340 -27578.2182 308.3195 -187.8620 -168.7182 310702.3206 -2.6916 -3.0427 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 -39.0115 -312.714 112.238 -312.714 341.741 -357.327 112.238 -357.327 388.034 GPRESSURE: 46495000 114.196 -387.229 266.556 -154.462 390.172 -323.569 301.683 -323.599 278.462 PRESSAVG: 46495000 -19.9754 -14.8508 9.97838 -14.8508 10.2505 19.5375 9.97838 19.5375 -12.631 GPRESSAVG: 46495000 -18.6049 -15.1277 7.88404 -13.3534 9.56953 18.9951 6.66505 19.6281 -13.5007 TIMING: 46495000 CPU: 34144, 0.00858049/step Wall: 34144, 0.00858049/step, 8.35406 hours remaining, 3875.238281 MB of memory 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 1810.1184 10392.9547 6844.5254 92.1790 -67802.6421 -528.1918 0.0000 0.0000 21843.3790 -27347.6774 308.7275 -49191.0564 -27184.0681 309.5411 230.2543 260.9432 311500.1394 -7.4520 -7.5120 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46495000 PRESSURE: 46495500 -50.6673 312.663 138.292 312.663 -160.817 -308.825 138.292 -308.825 -309.515 GPRESSURE: 46495500 -12.6348 244.409 156.731 299.975 -86.7843 -296.581 21.2439 -278.892 -314.913 PRESSAVG: 46495500 10.7096 -48.111 -51.9102 -48.111 -14.7789 -9.84368 -51.9102 -9.84368 -3.36278 GPRESSAVG: 46495500 9.06075 -47.092 -50.2199 -48.8222 -17.3079 -10.0116 -51.9097 -7.75336 -1.89024 TIMING: 46495500 CPU: 34148.3, 0.00849666/step Wall: 34148.3, 0.00849666/step, 8.27126 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46495500 1850.4420 10222.5480 6772.5046 90.5472 -67852.0606 -635.1117 0.0000 0.0000 21782.3168 -27768.8136 307.8645 -49551.1304 -27587.1798 309.0112 -173.6664 -138.1108 311484.1588 -2.4774 -3.3791 LDB: ============= START OF LOAD BALANCING ============== 34153.6 LDB: ============== END OF LOAD BALANCING =============== 34153.6 LDB: =============== DONE WITH MIGRATION ================ 34153.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34154 LDB: Largest compute 2942 load 0.045380 is 15.1% of average load 0.300740 LDB: Average compute 0.010223 is 3.4% of average load 0.300740 LDB: TIME 34154 LOAD: AVG 0.30074 MAX 0.324768 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34154 LOAD: AVG 0.30074 MAX 0.324768 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34154 LOAD: AVG 0.30074 MAX 0.317278 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34154 LDB: =============== DONE WITH MIGRATION ================ 34154 Info: useSync: 1 useProxySync: 0 PRESSURE: 46496000 319.634 -384.994 -365.514 -384.994 -289.425 173.725 -365.514 173.725 905.535 GPRESSURE: 46496000 410.57 -322.596 -378.197 -203.52 -122.812 228.008 -285.572 84.181 747.539 PRESSAVG: 46496000 17.2553 -34.3393 -39.1655 -34.3393 -83.1328 22.0924 -39.1655 22.0924 28.4864 GPRESSAVG: 46496000 17.644 -32.9615 -39.9875 -35.101 -83.1634 22.089 -38.2508 22.1127 26.8844 TIMING: 46496000 CPU: 34152.5, 0.00849491/step Wall: 34152.5, 0.00849491/step, 8.26838 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46496000 1836.3173 10312.4763 6820.7206 79.4153 -67919.3000 -589.3770 0.0000 0.0000 21964.6348 -27495.1126 310.4413 -49459.7474 -27317.8031 309.1584 311.9148 345.0990 311111.8251 -12.4637 -12.8783 PRESSURE: 46496500 639.092 -344.315 23.216 -344.315 80.5569 129.932 23.216 129.932 662.962 GPRESSURE: 46496500 601.368 -344.054 365.886 -369.32 196.687 11.7756 1.74261 67.2076 616.84 PRESSAVG: 46496500 -9.94397 -32.7994 47.5082 -32.7994 -58.0452 35.3838 47.5082 35.3838 5.80603 GPRESSAVG: 46496500 -10.1575 -35.9305 46.8529 -29.5324 -59.6928 35.4571 50.1566 35.3043 6.85921 TIMING: 46496500 CPU: 34156.7, 0.0083831/step Wall: 34156.7, 0.0083831/step, 8.15838 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46496500 1862.5261 10335.3647 6814.3186 74.2891 -68042.9045 -477.1137 0.0000 0.0000 22220.7800 -27212.7398 314.0616 -49433.5198 -27035.1796 310.1059 460.8703 471.6317 311017.2963 -20.7277 -20.9970 PRESSURE: 46497000 -857.779 -35.1384 122.085 -35.1384 89.8884 146.086 122.085 146.086 -340.637 GPRESSURE: 46497000 -726.692 -138.85 173.272 -164.345 67.0092 78.0434 -44.2315 298.818 -390.168 PRESSAVG: 46497000 -22.1662 -65.0759 -2.69506 -65.0759 39.9013 12.3673 -2.69506 12.3673 -16.475 GPRESSAVG: 46497000 -21.8227 -64.1033 1.46349 -65.972 40.2535 13.0926 -1.26049 13.7855 -16.7669 TIMING: 46497000 CPU: 34160.9, 0.00838254/step Wall: 34160.9, 0.00838254/step, 8.15667 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46497000 1849.8769 10277.7418 6815.0008 93.1541 -67452.7410 -701.2318 0.0000 0.0000 22099.9684 -27018.2307 312.3541 -49118.1992 -26852.8671 310.6124 -369.5093 -349.9504 313177.4289 0.4200 0.5546 PRESSURE: 46497500 -346.732 -116.408 -578.038 -116.408 -333.32 -19.13 -578.038 -19.13 -440.036 GPRESSURE: 46497500 -310.318 -291.612 -548.619 -124.741 -337.523 -95.6236 -698.925 -14.2631 -444.239 PRESSAVG: 46497500 76.686 28.5622 -13.9554 28.5622 -49.2165 -7.40894 -13.9554 -7.40894 -3.30462 GPRESSAVG: 46497500 76.0801 28.8139 -16.1914 27.9047 -50.1356 -8.99085 -12.5123 -8.04914 -3.72184 TIMING: 46497500 CPU: 34165.1, 0.00839908/step Wall: 34165.1, 0.00839908/step, 8.17161 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46497500 1847.5340 10470.8230 6779.2893 82.3466 -67356.5234 -738.8531 0.0000 0.0000 22043.6124 -26871.7712 311.5575 -48915.3836 -26699.5817 312.1846 -373.3625 -364.0266 312033.9635 8.0549 7.4075 LDB: ============= START OF LOAD BALANCING ============== 34167.1 LDB: ============== END OF LOAD BALANCING =============== 34167.1 LDB: =============== DONE WITH MIGRATION ================ 34167.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34167.4 LDB: Largest compute 2882 load 0.046232 is 15.4% of average load 0.299725 LDB: Average compute 0.010230 is 3.4% of average load 0.299725 LDB: TIME 34167.4 LOAD: AVG 0.299725 MAX 0.319493 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34167.4 LOAD: AVG 0.299725 MAX 0.319493 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34167.4 LOAD: AVG 0.299725 MAX 0.316212 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34167.4 LDB: =============== DONE WITH MIGRATION ================ 34167.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46498000 -57.5886 -217.187 182.664 -217.187 245.425 170.708 182.664 170.708 86.7778 GPRESSURE: 46498000 95.4768 -126.989 116.159 -192.363 130.825 154.581 124.135 398.36 175.333 PRESSAVG: 46498000 19.1571 18.6114 76.0149 18.6114 -1.43195 29.4219 76.0149 29.4219 25.2824 GPRESSAVG: 46498000 19.7723 18.2335 75.7143 17.9194 1.40998 28.9479 76.0883 28.6252 24.4502 TIMING: 46498000 CPU: 34169.3, 0.0084413/step Wall: 34169.3, 0.0084413/step, 8.21151 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46498000 1865.2017 10275.6793 6822.2687 89.3135 -67396.6738 -705.4392 0.0000 0.0000 21915.1058 -27134.5441 309.7413 -49049.6499 -26962.9824 312.1412 91.5382 133.8783 311734.2876 14.3359 15.2108 PRESSURE: 46498500 -321.057 -311.365 26.8501 -311.365 104.495 -183.594 26.8501 -183.594 21.9051 GPRESSURE: 46498500 -193.11 -255.569 -11.5088 -250.167 55.8114 -71.7849 -66.4403 -241.219 -10.6715 PRESSAVG: 46498500 30.4303 36.7718 23.1268 36.7718 -55.4077 28.3704 23.1268 28.3704 11.6514 GPRESSAVG: 46498500 30.2654 33.7839 23.1989 36.8107 -53.7954 29.6582 22.2098 28.2039 11.2277 TIMING: 46498500 CPU: 34173.5, 0.00838042/step Wall: 34173.5, 0.00838042/step, 8.15113 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46498500 1805.5128 10305.0266 6834.4837 84.9690 -67606.4960 -596.9235 0.0000 0.0000 21968.8791 -27204.5483 310.5013 -49173.4274 -27041.2987 310.8410 -64.8855 -49.3234 311728.2629 -4.4420 -4.1008 PRESSURE: 46499000 -13.0369 328.158 -61.6111 328.158 -109.13 -5.77948 -61.6111 -5.77948 -144.602 GPRESSURE: 46499000 -79.2321 289.537 -97.6982 361.343 -62.2903 -93.2642 -93.4787 48.6352 -49.3365 PRESSAVG: 46499000 3.70549 16.2294 13.0067 16.2294 6.18226 16.8704 13.0067 16.8704 56.705 GPRESSAVG: 46499000 3.85491 15.4035 11.1584 18.01 5.6708 15.8658 13.1419 14.7677 56.3041 TIMING: 46499000 CPU: 34177.7, 0.00843614/step Wall: 34177.7, 0.00843614/step, 8.20414 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46499000 1831.3246 10355.7486 6839.8476 81.2507 -67739.3306 -624.9776 0.0000 0.0000 22133.8562 -27122.2806 312.8330 -49256.1368 -26953.9103 310.8006 -88.9228 -63.6196 310967.4208 22.1976 21.9433 LDB: ============= START OF LOAD BALANCING ============== 34180.6 LDB: ============== END OF LOAD BALANCING =============== 34180.6 LDB: =============== DONE WITH MIGRATION ================ 34180.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34180.9 LDB: Largest compute 140 load 0.044944 is 15.0% of average load 0.299205 LDB: Average compute 0.010205 is 3.4% of average load 0.299205 LDB: TIME 34180.9 LOAD: AVG 0.299205 MAX 0.325695 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34180.9 LOAD: AVG 0.299205 MAX 0.325695 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34180.9 LOAD: AVG 0.299205 MAX 0.31566 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34180.9 LDB: =============== DONE WITH MIGRATION ================ 34180.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46499500 -722.206 -33.0412 -148.473 -33.0412 -445.762 -318.276 -148.473 -318.276 -25.6397 GPRESSURE: 46499500 -571.823 6.17482 -83.2988 -233.946 -385.53 -177.886 -138.036 -336.209 -140.168 PRESSAVG: 46499500 -38.2645 19.3781 24.028 19.3781 31.5707 -35.866 24.028 -35.866 -10.2455 GPRESSAVG: 46499500 -37.9596 17.3017 25.3174 19.7696 31.2719 -37.3562 22.2089 -36.4109 -10.943 TIMING: 46499500 CPU: 34182, 0.00847825/step Wall: 34182, 0.00847825/step, 8.24392 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46499500 1882.4749 10289.1133 6862.1404 69.2793 -67484.8846 -692.9488 0.0000 0.0000 22073.4501 -27001.3754 311.9793 -49074.8255 -26835.0616 311.6152 -397.8694 -365.8405 311699.6814 -5.6464 -5.8769 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 383.738 -92.2007 -143.651 -92.2007 -94.0567 64.1738 -143.651 64.1738 -202.152 GPRESSURE: 46500000 474.897 -133.999 -157.919 72.0819 -118.708 3.69279 -15.3846 -181.841 -242.209 PRESSAVG: 46500000 -31.0556 38.2661 40.5257 38.2661 34.1604 -7.29065 40.5257 -7.29065 -39.4452 GPRESSAVG: 46500000 -32.0609 40.5274 39.0941 37.9136 33.8036 -5.52352 43.1916 -8.09059 -40.3594 TIMING: 46500000 CPU: 34186.2, 0.00841868/step Wall: 34186.2, 0.00841868/step, 8.18483 hours remaining, 3875.238281 MB of memory 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 1879.3649 10342.3840 6808.1207 86.4427 -67628.0122 -554.8246 0.0000 0.0000 22009.5470 -27056.9776 311.0761 -49066.5246 -26881.6465 310.9328 29.1766 37.9932 312475.5216 -12.1135 -12.8722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46500000 PRESSURE: 46500500 -627.793 -236.356 -363.693 -236.356 -751.208 -260.95 -363.693 -260.95 361.997 GPRESSURE: 46500500 -685.158 -249.808 -329.81 -169.665 -712.763 -170.559 -423.673 -203.411 456.841 PRESSAVG: 46500500 13.8488 14.7324 26.8711 14.7324 0.854053 -2.19433 26.8711 -2.19433 -34.0855 GPRESSAVG: 46500500 15.0997 15.8126 26.0987 12.528 1.78284 -2.40647 26.1129 -0.296718 -35.5802 TIMING: 46500500 CPU: 34190.4, 0.00848722/step Wall: 34190.4, 0.00848722/step, 8.25029 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46500500 1890.2434 10338.4940 6770.9344 77.3911 -67715.0872 -671.2417 0.0000 0.0000 21901.9941 -27407.2720 309.5559 -49309.2660 -27238.4818 310.2252 -339.0015 -313.6931 311687.7252 -6.4609 -6.2325 LDB: ============= START OF LOAD BALANCING ============== 34194.1 LDB: ============== END OF LOAD BALANCING =============== 34194.1 LDB: =============== DONE WITH MIGRATION ================ 34194.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34194.4 LDB: Largest compute 2970 load 0.044624 is 14.9% of average load 0.299662 LDB: Average compute 0.010218 is 3.4% of average load 0.299662 LDB: TIME 34194.4 LOAD: AVG 0.299662 MAX 0.322952 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34194.4 LOAD: AVG 0.299662 MAX 0.322952 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34194.4 LOAD: AVG 0.299662 MAX 0.316058 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34194.4 LDB: =============== DONE WITH MIGRATION ================ 34194.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46501000 -133.984 -357.353 -36.4566 -357.353 295.683 -6.92972 -36.4566 -6.92972 363.26 GPRESSURE: 46501000 -30.5489 -275.776 -192.475 -308.271 364.885 -1.86572 -0.620996 -43.0024 307.16 PRESSAVG: 46501000 -36.8938 -7.22664 17.1676 -7.22664 55.7723 -16.5027 17.1676 -16.5027 10.2307 GPRESSAVG: 46501000 -35.3259 -5.82005 16.5102 -9.7388 52.801 -15.6349 20.0046 -16.698 10.4343 TIMING: 46501000 CPU: 34194.7, 0.00848438/step Wall: 34194.7, 0.00848438/step, 8.24634 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46501000 1788.6777 10429.1173 6752.5544 79.7846 -67875.5701 -586.5313 0.0000 0.0000 22041.5273 -27370.4402 311.5281 -49411.9675 -27201.2525 309.9216 174.9864 213.8321 311537.4880 9.7031 9.3031 PRESSURE: 46501500 -287.829 -60.453 -196.582 -60.453 -374.666 -372.412 -196.582 -372.412 -27.4628 GPRESSURE: 46501500 -335.417 -227.432 -49.9023 -237.353 -300.334 -320.937 -138.665 -115.014 -76.1926 PRESSAVG: 46501500 -62.8182 21.5462 37.5596 21.5462 49.7796 -19.926 37.5596 -19.926 -5.90054 GPRESSAVG: 46501500 -63.6981 18.1143 38.2982 24.4326 49.6905 -19.0961 36.2481 -20.6355 -5.65626 TIMING: 46501500 CPU: 34198.9, 0.00844555/step Wall: 34198.9, 0.00844555/step, 8.20744 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46501500 1841.7371 10441.0098 6830.0943 74.6025 -67832.7108 -692.9482 0.0000 0.0000 21921.7568 -27416.4585 309.8353 -49338.2154 -27252.6015 309.5784 -229.9861 -237.3147 310440.0108 -6.3131 -6.5546 PRESSURE: 46502000 1.02212 -63.303 -15.9083 -63.303 566.723 143.705 -15.9083 143.705 -562.133 GPRESSURE: 46502000 -72.1092 -22.4249 -214.79 -94.7462 441.956 195.125 -90.2159 122.776 -314.344 PRESSAVG: 46502000 52.5098 3.01153 -11.9434 3.01153 -26.1632 -63.6831 -11.9434 -63.6831 -10.4382 GPRESSAVG: 46502000 50.2776 4.92861 -12.7805 0.862077 -25.9514 -62.5386 -10.3409 -64.0095 -10.1957 TIMING: 46502000 CPU: 34203.1, 0.00849257/step Wall: 34203.1, 0.00849257/step, 8.25194 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46502000 1825.0470 10496.7074 6821.2096 80.4209 -67778.1694 -626.8309 0.0000 0.0000 22098.9728 -27082.6426 312.3400 -49181.6154 -26909.5335 311.4666 1.8709 18.5009 310334.4205 5.3028 4.7102 LDB: ============= START OF LOAD BALANCING ============== 34207.7 LDB: ============== END OF LOAD BALANCING =============== 34207.7 LDB: =============== DONE WITH MIGRATION ================ 34207.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34208 LDB: Largest compute 1480 load 0.042483 is 14.1% of average load 0.300538 LDB: Average compute 0.010258 is 3.4% of average load 0.300538 LDB: TIME 34208 LOAD: AVG 0.300538 MAX 0.323208 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34208 LOAD: AVG 0.300538 MAX 0.323208 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34208 LOAD: AVG 0.300538 MAX 0.316849 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34208 LDB: =============== DONE WITH MIGRATION ================ 34208 Info: useSync: 1 useProxySync: 0 PRESSURE: 46502500 446.01 97.4721 252.684 97.4721 -16.1565 97.3964 252.684 97.3964 156.62 GPRESSURE: 46502500 482.107 238.826 363.472 -124.314 12.3188 99.3629 221.981 113.055 168.879 PRESSAVG: 46502500 -22.0537 11.7714 31.1431 11.7714 39.229 38.475 31.1431 38.475 -41.6795 GPRESSAVG: 46502500 -20.4485 8.84596 30.5003 10.8853 38.4781 39.2133 33.119 39.4355 -42.6993 TIMING: 46502500 CPU: 34207.4, 0.0084851/step Wall: 34207.4, 0.0084851/step, 8.24351 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46502500 1875.0846 10255.5671 6810.0952 82.8711 -68006.2566 -635.7064 0.0000 0.0000 22003.7047 -27614.6402 310.9935 -49618.3449 -27437.1779 310.0406 195.4913 221.1017 309945.9008 -8.1681 -8.2232 PRESSURE: 46503000 91.9971 -133.865 138.093 -133.865 3.13938 476.503 138.093 476.503 30.1928 GPRESSURE: 46503000 -30.8272 -126.993 267.681 -263.393 141.321 432.168 169.655 621.784 58.6954 PRESSAVG: 46503000 -67.5901 -27.0365 63.2944 -27.0365 78.2284 -60.254 63.2944 -60.254 0.0902216 GPRESSAVG: 46503000 -66.1552 -26.3518 62.8192 -27.6789 75.9893 -57.6834 64.1994 -61.5363 0.819983 TIMING: 46503000 CPU: 34211.6, 0.00843676/step Wall: 34211.6, 0.00843676/step, 8.19538 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46503000 1831.0176 10507.1203 6831.0591 75.7600 -67957.0529 -493.1040 0.0000 0.0000 21887.5443 -27317.6556 309.3517 -49205.1998 -27141.5155 309.0379 41.7764 56.3964 311432.8256 3.5761 3.5514 PRESSURE: 46503500 47.9583 -250.57 113.878 -250.57 -20.1705 -93.9738 113.878 -93.9738 -204.749 GPRESSURE: 46503500 130.468 -265 -5.71354 -71.6605 17.9148 10.2692 197.952 -115.513 -225.8 PRESSAVG: 46503500 -48.9553 -46.6966 55.4985 -46.6966 50.2504 -13.5954 55.4985 -13.5954 -14.6505 GPRESSAVG: 46503500 -49.0811 -47.577 56.1845 -49.0047 51.8134 -14.9442 53.5139 -11.6868 -13.0233 TIMING: 46503500 CPU: 34215.8, 0.00839716/step Wall: 34215.8, 0.00839716/step, 8.15574 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46503500 1933.6885 10235.3545 6837.8440 91.5806 -67767.4971 -728.9009 0.0000 0.0000 21919.0923 -27478.8381 309.7976 -49397.9304 -27301.0518 310.0383 -58.9870 -25.8056 311221.9807 -4.4518 -3.4303 LDB: ============= START OF LOAD BALANCING ============== 34221.1 LDB: ============== END OF LOAD BALANCING =============== 34221.1 LDB: =============== DONE WITH MIGRATION ================ 34221.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34221.5 LDB: Largest compute 2961 load 0.042192 is 14.1% of average load 0.299494 LDB: Average compute 0.010220 is 3.4% of average load 0.299494 LDB: TIME 34221.5 LOAD: AVG 0.299494 MAX 0.327888 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34221.5 LOAD: AVG 0.299494 MAX 0.327888 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34221.5 LOAD: AVG 0.299494 MAX 0.315562 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34221.5 LDB: =============== DONE WITH MIGRATION ================ 34221.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46504000 129.975 141.209 -303.146 141.209 249.382 175.985 -303.146 175.985 -125.471 GPRESSURE: 46504000 203.723 16.9541 -327.8 199.029 294.054 34.8107 -68.0383 15.5485 -256.904 PRESSAVG: 46504000 -87.9718 -16.841 29.1725 -16.841 63.6388 52.9954 29.1725 52.9954 14.3636 GPRESSAVG: 46504000 -87.7736 -16.7644 29.2795 -15.4678 63.2712 52.9962 27.6148 53.4063 14.4616 TIMING: 46504000 CPU: 34220, 0.00847704/step Wall: 34220, 0.00847704/step, 8.23215 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46504000 1844.0108 10357.1991 6803.2530 93.1522 -67965.4769 -588.1534 0.0000 0.0000 22093.3472 -27362.6680 312.2605 -49456.0152 -27189.0930 309.5432 84.6288 80.2911 310627.5279 -3.3231 -3.3469 PRESSURE: 46504500 270.043 108.785 169.092 108.785 463.98 -109.545 169.092 -109.545 -131.708 GPRESSURE: 46504500 280.105 10.6006 196.574 94.3204 470.504 -87.4435 312.453 -172.158 -178.062 PRESSAVG: 46504500 -15.7065 -72.9935 30.1618 -72.9935 40.1729 33.3474 30.1618 33.3474 10.2355 GPRESSAVG: 46504500 -16.3823 -75.4746 30.9069 -73.5279 39.5136 33.8562 29.2312 33.6864 10.5592 TIMING: 46504500 CPU: 34224.3, 0.00847842/step Wall: 34224.3, 0.00847842/step, 8.23231 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46504500 1828.5397 10328.4982 6825.7847 86.6716 -67575.5952 -731.0507 0.0000 0.0000 21803.9472 -27433.2046 308.1702 -49237.1518 -27259.0311 309.8834 200.7714 190.8489 310586.5689 11.5673 11.2301 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 396.514 -132.75 199.186 -132.75 183.198 18.8925 199.186 18.8925 232.65 GPRESSURE: 46505000 443.663 -283.838 128.184 -165.731 174.595 -69.6273 1.4234 51.7014 215.167 PRESSAVG: 46505000 23.1931 26.8426 18.2531 26.8426 15.7418 6.01139 18.2531 6.01139 1.95227 GPRESSAVG: 46505000 22.2237 28.1271 17.1435 27.5974 13.4922 5.388 16.0634 3.13474 1.2643 TIMING: 46505000 CPU: 34228.5, 0.0084747/step Wall: 34228.5, 0.0084747/step, 8.22752 hours remaining, 3875.238281 MB of memory 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 1826.2297 10329.5552 6807.4200 79.0967 -67715.9724 -702.6121 0.0000 0.0000 22078.4183 -27297.8646 312.0495 -49376.2829 -27119.4040 309.3609 270.7874 277.8082 310851.9276 13.6291 12.3267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46505000 PRESSURE: 46505500 -315.657 -226.872 -223.446 -226.872 477.048 -168.044 -223.446 -168.044 22.7337 GPRESSURE: 46505500 -128.74 -93.4928 -242.48 -259.831 339.945 45.8013 -124.447 -60.6218 6.48096 PRESSAVG: 46505500 66.0496 54.4672 31.5672 54.4672 -10.3045 106.34 31.5672 106.34 -4.26057 GPRESSAVG: 46505500 64.6229 55.0397 31.2114 53.4374 -9.53063 105.655 33.4904 105.502 -2.43794 TIMING: 46505500 CPU: 34232.7, 0.00846733/step Wall: 34232.7, 0.00846733/step, 8.21919 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46505500 1877.5915 10354.3804 6817.4742 77.3058 -68107.9012 -434.3208 0.0000 0.0000 21929.3196 -27486.1506 309.9422 -49415.4701 -27317.2326 310.0912 61.3749 72.5621 310738.2319 17.1615 17.5514 LDB: ============= START OF LOAD BALANCING ============== 34234.7 LDB: ============== END OF LOAD BALANCING =============== 34234.7 LDB: =============== DONE WITH MIGRATION ================ 34234.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34235.1 LDB: Largest compute 130 load 0.044034 is 14.7% of average load 0.299949 LDB: Average compute 0.010239 is 3.4% of average load 0.299949 LDB: TIME 34235.1 LOAD: AVG 0.299949 MAX 0.33497 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34235.1 LOAD: AVG 0.299949 MAX 0.33497 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34235.1 LOAD: AVG 0.299949 MAX 0.316037 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34235.1 LDB: =============== DONE WITH MIGRATION ================ 34235.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46506000 -303.206 -103.045 -136.068 -103.045 -778.403 238.99 -136.068 238.99 -761.697 GPRESSURE: 46506000 -294.022 -226.196 -42.9502 -128.657 -758.685 -77.6773 -101.227 384.011 -768.974 PRESSAVG: 46506000 48.1464 -3.69064 32.491 -3.69064 -32.7454 51.6029 32.491 51.6029 11.5721 GPRESSAVG: 46506000 46.3373 -3.46475 34.1159 -4.95149 -30.2312 52.3976 31.5195 52.0802 12.1885 TIMING: 46506000 CPU: 34237, 0.00845205/step Wall: 34237, 0.00845205/step, 8.20318 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46506000 1852.5214 10275.6523 6879.4491 75.4173 -67571.9723 -847.3206 0.0000 0.0000 21868.1895 -27468.0634 309.0782 -49336.2529 -27308.6203 308.8419 -614.4352 -607.2270 310472.7262 8.9910 9.4316 PRESSURE: 46506500 -1188.7 184.141 213.496 184.141 -38.8023 113.126 213.496 113.126 -287.096 GPRESSURE: 46506500 -948.788 12.1999 167.472 394.815 31.9786 -17.4815 231.259 52.6726 -459.163 PRESSAVG: 46506500 58.2027 -15.4538 3.37801 -15.4538 -45.1181 35.0689 3.37801 35.0689 -9.69456 GPRESSAVG: 46506500 59.4563 -16.6498 1.9434 -12.5537 -46.8212 34.6622 1.38044 35.3727 -10.0333 TIMING: 46506500 CPU: 34241.2, 0.00842317/step Wall: 34241.2, 0.00842317/step, 8.17399 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46506500 1886.4557 10320.1410 6842.6675 89.7029 -67824.4965 -727.9281 0.0000 0.0000 21893.5289 -27519.9286 309.4363 -49413.4575 -27341.0913 309.5078 -504.8648 -458.6574 310252.6875 1.1300 0.8673 PRESSURE: 46507000 226.4 468.008 -79.8367 468.008 -234.73 66.6945 -79.8367 66.6945 272.947 GPRESSURE: 46507000 246.624 291.478 -179.891 232.423 -109.085 101.656 -246.9 -120.788 274.606 PRESSAVG: 46507000 51.5778 39.788 21.0765 39.788 -68.1977 -0.548571 21.0765 -0.548571 23.1588 GPRESSAVG: 46507000 50.1751 39.3948 21.5236 39.8044 -69.3068 -0.170092 24.6531 -1.42625 24.9203 TIMING: 46507000 CPU: 34245.4, 0.00844914/step Wall: 34245.4, 0.00844914/step, 8.19801 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46507000 1840.4498 10517.8154 6793.3856 77.3869 -68062.5908 -443.9927 0.0000 0.0000 21783.8655 -27493.6802 307.8864 -49277.5457 -27326.1411 309.1165 88.2057 137.3818 310985.1427 2.1796 1.9295 LDB: ============= START OF LOAD BALANCING ============== 34248.2 LDB: ============== END OF LOAD BALANCING =============== 34248.2 LDB: =============== DONE WITH MIGRATION ================ 34248.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34248.6 LDB: Largest compute 145 load 0.043550 is 14.5% of average load 0.300410 LDB: Average compute 0.010265 is 3.4% of average load 0.300410 LDB: TIME 34248.6 LOAD: AVG 0.30041 MAX 0.323326 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34248.6 LOAD: AVG 0.30041 MAX 0.323326 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34248.6 LOAD: AVG 0.30041 MAX 0.316264 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34248.6 LDB: =============== DONE WITH MIGRATION ================ 34248.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46507500 -200.2 -280.403 -40.4037 -280.403 -542.562 323.727 -40.4037 323.727 308.676 GPRESSURE: 46507500 -171.158 -100.46 -60.4161 -252.507 -499.28 150.247 79.4582 410.956 261.371 PRESSAVG: 46507500 41.3145 18.881 -40.0415 18.881 -32.6668 -10.6915 -40.0415 -10.6915 20.1926 GPRESSAVG: 46507500 42.8404 19.2796 -38.8017 19.5239 -32.6205 -10.4421 -40.3915 -8.90067 18.3901 TIMING: 46507500 CPU: 34249.7, 0.00851017/step Wall: 34249.7, 0.00851017/step, 8.25605 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46507500 1893.4153 10285.4523 6814.1097 92.8652 -67865.0038 -722.6621 0.0000 0.0000 21750.2690 -27751.5545 307.4115 -49501.8234 -27574.9777 308.7571 -144.6955 -136.3555 309965.9258 9.6134 9.5367 PRESSURE: 46508000 45.671 20.418 254.051 20.418 -107.691 425.311 254.051 425.311 -299.685 GPRESSURE: 46508000 44.9329 72.0524 22.6502 139.2 -92.1359 562.878 542.482 448.785 -251.159 PRESSAVG: 46508000 -8.62884 45.2191 -33.1611 45.2191 -19.241 44.6016 -33.1611 44.6016 -18.682 GPRESSAVG: 46508000 -8.23296 44.0307 -32.7569 44.4549 -18.8111 45.6079 -33.8433 42.4306 -18.345 TIMING: 46508000 CPU: 34253.9, 0.00846523/step Wall: 34253.9, 0.00846523/step, 8.21127 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46508000 1855.1787 10294.9905 6834.5641 82.0635 -68041.9380 -592.3130 0.0000 0.0000 21950.6504 -27616.8038 310.2436 -49567.4542 -27446.6523 308.6631 -120.5683 -99.4540 310982.2784 -15.5173 -15.1297 PRESSURE: 46508500 -776.551 8.08579 -13.4226 8.08579 348.827 136.177 -13.4226 136.177 -687.48 GPRESSURE: 46508500 -751.419 1.42079 -89.384 -27.1298 297.349 205.614 130.974 208.074 -599.891 PRESSAVG: 46508500 -60.8366 45.0996 -51.838 45.0996 78.3361 51.9637 -51.838 51.9637 19.6162 GPRESSAVG: 46508500 -62.6077 44.3927 -50.8401 44.3736 77.7697 51.3595 -50.5911 50.9094 19.3943 TIMING: 46508500 CPU: 34258.1, 0.00844978/step Wall: 34258.1, 0.00844978/step, 8.19511 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46508500 1952.0453 10320.7430 6816.3398 75.1231 -68221.6849 -523.9127 0.0000 0.0000 21800.4828 -27780.8635 308.1212 -49581.3464 -27608.4559 308.8645 -371.7348 -351.3204 310343.5804 12.3719 11.5188 LDB: ============= START OF LOAD BALANCING ============== 34261.8 LDB: ============== END OF LOAD BALANCING =============== 34261.8 LDB: =============== DONE WITH MIGRATION ================ 34261.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34262.1 LDB: Largest compute 145 load 0.042206 is 14.1% of average load 0.299621 LDB: Average compute 0.010247 is 3.4% of average load 0.299621 LDB: TIME 34262.1 LOAD: AVG 0.299621 MAX 0.325456 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34262.1 LOAD: AVG 0.299621 MAX 0.325456 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34262.1 LOAD: AVG 0.299621 MAX 0.316026 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34262.1 LDB: =============== DONE WITH MIGRATION ================ 34262.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46509000 209.63 -406.03 17.7877 -406.03 400.468 186.811 17.7877 186.811 20.2127 GPRESSURE: 46509000 86.1388 -155.759 1.10698 -366.258 399.317 106.203 43.03 247.272 157.573 PRESSAVG: 46509000 19.6681 -17.4822 30.546 -17.4822 -9.95004 47.7899 30.546 47.7899 -5.98678 GPRESSAVG: 46509000 18.8463 -17.1803 32.1216 -18.0722 -10.288 45.866 29.9858 51.0529 -4.89735 TIMING: 46509000 CPU: 34262.4, 0.00847389/step Wall: 34262.4, 0.00847389/step, 8.21732 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46509000 1848.9617 10279.0596 6850.6689 84.4479 -67977.7044 -578.7589 0.0000 0.0000 21956.9957 -27536.3294 310.3333 -49493.3251 -27362.7936 309.0162 210.1038 214.3427 311348.7057 1.2438 1.2203 PRESSURE: 46509500 -614.903 -380.603 0.590392 -380.603 -190.36 120.166 0.590392 120.166 -30.016 GPRESSURE: 46509500 -673.528 -426.889 155.525 -496.492 -143.272 276.913 -163.231 -7.22934 0.79206 PRESSAVG: 46509500 -34.3505 -15.3224 -13.5707 -15.3224 -0.245318 -25.6793 -13.5707 -25.6793 -3.17636 GPRESSAVG: 46509500 -34.2555 -14.7662 -13.3874 -14.9326 1.10377 -26.7496 -13.8276 -28.3912 -3.82233 TIMING: 46509500 CPU: 34266.6, 0.00839375/step Wall: 34266.6, 0.00839375/step, 8.13844 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46509500 1879.0178 10307.3585 6894.7700 84.1522 -67633.7455 -809.8041 0.0000 0.0000 21741.6887 -27536.5624 307.2902 -49278.2511 -27371.6368 309.9302 -278.4263 -272.0025 311125.5128 -12.5907 -12.3247 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 -164.057 -264.054 -182.857 -264.054 174.386 521.441 -182.857 521.441 211.606 GPRESSURE: 46510000 -75.468 -412.085 -141.328 -302.93 329.395 338.859 -313.397 184.644 60.1861 PRESSAVG: 46510000 5.11097 7.89371 -49.7736 7.89371 -18.3203 -30.8079 -49.7736 -30.8079 -6.87074 GPRESSAVG: 46510000 4.85632 8.24775 -49.3474 7.91737 -17.239 -30.7926 -49.0447 -30.4033 -5.69154 TIMING: 46510000 CPU: 34270.8, 0.00848354/step Wall: 34270.8, 0.00848354/step, 8.22432 hours remaining, 3875.238281 MB of memory 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 1885.3957 10350.8983 6806.1455 82.0598 -68020.3421 -541.9108 0.0000 0.0000 22134.4544 -27303.2992 312.8415 -49437.7536 -27116.2563 309.7039 73.9782 104.7045 309093.2447 -6.6934 -6.0247 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46510000 LDB: ============= START OF LOAD BALANCING ============== 34275.3 LDB: ============== END OF LOAD BALANCING =============== 34275.3 LDB: =============== DONE WITH MIGRATION ================ 34275.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34275.6 LDB: Largest compute 1282 load 0.044349 is 14.7% of average load 0.301864 LDB: Average compute 0.010238 is 3.4% of average load 0.301864 LDB: TIME 34275.6 LOAD: AVG 0.301864 MAX 0.325493 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34275.6 LOAD: AVG 0.301864 MAX 0.325493 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34275.6 LOAD: AVG 0.301864 MAX 0.318283 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34275.7 LDB: =============== DONE WITH MIGRATION ================ 34275.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46510500 -252.577 -0.996072 66.4527 -0.996072 85.1495 -298.955 66.4527 -298.955 -300.099 GPRESSURE: 46510500 -68.645 14.618 -129.838 136.959 -55.7396 -507.011 302.213 -75.2065 -344.308 PRESSAVG: 46510500 55.3506 -64.8415 33.8543 -64.8415 -58.3897 64.9031 33.8543 64.9031 -6.8236 GPRESSAVG: 46510500 53.3039 -62.9799 32.91 -67.169 -57.1392 63.9746 33.8193 63.7853 -6.34948 TIMING: 46510500 CPU: 34275, 0.00847884/step Wall: 34275, 0.00847884/step, 8.21858 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46510500 1884.9453 10385.5755 6800.2185 74.0035 -67617.6620 -739.4180 0.0000 0.0000 22106.1801 -27106.1570 312.4418 -49212.3371 -26931.2371 310.9812 -155.8424 -156.2309 310004.3297 -3.2876 -3.3949 PRESSURE: 46511000 154.961 -12.0628 359.374 -12.0628 521.066 60.3317 359.374 60.3317 -114.931 GPRESSURE: 46511000 197.795 -9.52677 269.906 -62.1482 447.66 71.4762 467.516 56.6814 8.20338 PRESSAVG: 46511000 54.1473 39.6045 -7.04181 39.6045 -20.6584 7.66196 -7.04181 7.66196 7.25197 GPRESSAVG: 46511000 55.3249 38.4659 -6.74307 43.2227 -20.6263 8.7531 -7.40423 6.30774 8.68528 TIMING: 46511000 CPU: 34279.3, 0.00848514/step Wall: 34279.3, 0.00848514/step, 8.22352 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46511000 1882.1209 10291.9743 6824.1044 84.4785 -67818.0928 -612.7414 0.0000 0.0000 21939.3308 -27408.8254 310.0837 -49348.1563 -27237.5743 311.1763 187.0320 217.8860 310280.7191 13.5803 14.4613 PRESSURE: 46511500 133.078 -133.061 319.265 -133.061 98.4024 118.874 319.265 118.874 333.204 GPRESSURE: 46511500 123.912 -155.81 209.134 -199.33 196.466 42.2571 236.891 130.632 269.852 PRESSAVG: 46511500 -77.6791 29.6297 24.6265 29.6297 22.1614 2.92259 24.6265 2.92259 -9.93448 GPRESSAVG: 46511500 -76.8666 29.1959 27.2369 29.424 22.7999 1.10845 25.7371 2.66921 -12.6259 TIMING: 46511500 CPU: 34283.5, 0.00852069/step Wall: 34283.5, 0.00852069/step, 8.25678 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46511500 1833.9664 10267.3011 6829.0560 79.8270 -67727.5199 -720.3256 0.0000 0.0000 21956.1818 -27481.5132 310.3218 -49437.6950 -27305.1537 309.2770 188.2281 196.7433 309778.5136 -21.8174 -22.2309 LDB: ============= START OF LOAD BALANCING ============== 34289 LDB: ============== END OF LOAD BALANCING =============== 34289 LDB: =============== DONE WITH MIGRATION ================ 34289 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34289.4 LDB: Largest compute 140 load 0.047151 is 15.7% of average load 0.301212 LDB: Average compute 0.010273 is 3.4% of average load 0.301212 LDB: TIME 34289.4 LOAD: AVG 0.301212 MAX 0.344935 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34289.4 LOAD: AVG 0.301212 MAX 0.344935 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34289.4 LOAD: AVG 0.301212 MAX 0.317521 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34289.4 LDB: =============== DONE WITH MIGRATION ================ 34289.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46512000 -966.825 34.8414 199.672 34.8414 724.315 -28.0308 199.672 -28.0308 -373.292 GPRESSURE: 46512000 -938.949 -41.0024 208.542 51.3348 640.778 -198.849 14.9472 -15.2554 -323.519 PRESSAVG: 46512000 -15.8365 -1.61915 -74.7004 -1.61915 20.4648 -22.3712 -74.7004 -22.3712 -7.65875 GPRESSAVG: 46512000 -15.626 -2.11602 -75.3286 -5.08748 18.6943 -21.5455 -76.3095 -22.0331 -6.73885 TIMING: 46512000 CPU: 34287.9, 0.00879666/step Wall: 34287.9, 0.00879666/step, 8.52299 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46512000 1872.1375 10364.2507 6886.1791 73.7095 -67971.0708 -663.9395 0.0000 0.0000 21916.5644 -27522.1691 309.7619 -49438.7335 -27360.0947 308.8785 -205.2674 -207.2300 309888.4696 -1.0102 -1.2235 PRESSURE: 46512500 -338.055 -44.5304 -108.571 -44.5304 271.937 5.50037 -108.571 5.50037 -428.379 GPRESSURE: 46512500 -382.668 160.305 -74.9692 116.241 259.059 -7.09115 -112.615 -81.1305 -342.495 PRESSAVG: 46512500 11.1114 60.2495 -31.6305 60.2495 -16.8899 61.5183 -31.6305 61.5183 5.27747 GPRESSAVG: 46512500 12.1943 60.1595 -33.1038 59.8736 -15.5979 63.4791 -29.6823 60.8623 4.72316 TIMING: 46512500 CPU: 34292.2, 0.00844044/step Wall: 34292.2, 0.00844044/step, 8.17667 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46512500 1812.5365 10213.8760 6805.8055 97.6537 -67587.8279 -841.5113 0.0000 0.0000 22091.9156 -27407.5520 312.2402 -49499.4676 -27231.9908 309.6696 -164.8323 -155.3681 310600.0611 -0.1670 0.4399 PRESSURE: 46513000 595.802 109.471 -77.2609 109.471 842.694 506.169 -77.2609 506.169 301.635 GPRESSURE: 46513000 597.138 -144.698 -41.3375 65.7862 776.762 593.567 -83.6585 350.3 396.323 PRESSAVG: 46513000 -25.3403 24.45 -7.45221 24.45 17.5472 -2.76806 -7.45221 -2.76806 5.46334 GPRESSAVG: 46513000 -25.5604 24.2964 -8.24809 24.0882 18.591 -3.70571 -8.90938 -3.11867 4.75998 TIMING: 46513000 CPU: 34296.4, 0.00843627/step Wall: 34296.4, 0.00843626/step, 8.17146 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46513000 1836.9563 10320.3325 6795.6706 90.8888 -67638.8434 -524.3942 0.0000 0.0000 21856.9450 -27262.4443 308.9192 -49119.3893 -27092.0571 309.9597 580.0438 590.0744 310809.6608 -0.7766 -0.7365 PRESSURE: 46513500 -488.411 -97.229 -96.8715 -97.229 -245.059 -30.7417 -96.8715 -30.7417 -178.161 GPRESSURE: 46513500 -623.649 -111.409 -76.0522 -139.63 -45.4727 -96.3584 -165.744 131.573 -119.917 PRESSAVG: 46513500 -28.1364 38.3984 -44.9996 38.3984 18.2332 -6.50808 -44.9996 -6.50808 10.8052 GPRESSAVG: 46513500 -27.8343 36.9598 -46.4924 38.9713 17.2109 -8.01013 -43.5882 -5.18093 8.78243 TIMING: 46513500 CPU: 34300.6, 0.00844572/step Wall: 34300.6, 0.00844572/step, 8.17945 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46513500 1910.5603 10405.8549 6824.3229 83.8989 -67862.1102 -708.8683 0.0000 0.0000 22097.4760 -27248.8655 312.3188 -49346.3415 -27073.2773 310.3236 -303.8772 -263.0130 309517.3384 0.3007 -0.6137 LDB: ============= START OF LOAD BALANCING ============== 34302.6 LDB: ============== END OF LOAD BALANCING =============== 34302.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 34302.6 LDB: ============= START OF LOAD BALANCING ============== 34302.9 LDB: Largest compute 140 load 0.042293 is 14.0% of average load 0.301393 LDB: Average compute 0.010254 is 3.4% of average load 0.301393 LDB: TIME 34302.9 LOAD: AVG 0.301393 MAX 0.32374 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34302.9 LOAD: AVG 0.301393 MAX 0.32374 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34302.9 LOAD: AVG 0.301393 MAX 0.317848 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34302.9 LDB: =============== DONE WITH MIGRATION ================ 34302.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46514000 510.57 -183.861 101.778 -183.861 1018.13 32.9859 101.778 32.9859 806.166 GPRESSURE: 46514000 550.525 -170.021 31.1047 -138.93 983.561 40.7571 74.1045 -40.245 868.287 PRESSAVG: 46514000 -16.4323 14.1631 -93.3425 14.1631 -19.0491 -52.4875 -93.3425 -52.4875 -3.93593 GPRESSAVG: 46514000 -16.3514 13.5778 -92.3363 14.7789 -19.2391 -53.1199 -93.5063 -52.1324 -2.68972 TIMING: 46514000 CPU: 34304.8, 0.00847937/step Wall: 34304.8, 0.00847937/step, 8.21086 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46514000 1933.6908 10306.4774 6823.0815 76.2314 -67898.2967 -569.0802 0.0000 0.0000 21908.4948 -27419.4009 309.6478 -49327.8957 -27251.7311 310.7813 778.2889 800.7910 308625.1414 -13.1391 -12.7601 PRESSURE: 46514500 187.173 117.192 1.44268 117.192 -433.597 -341.429 1.44268 -341.429 340.977 GPRESSURE: 46514500 266.038 167.668 106.917 43.3407 -188.28 -315.463 225.626 -425.371 94.4332 PRESSAVG: 46514500 -64.9828 52.6881 36.9198 52.6881 61.6859 -71.658 36.9198 -71.658 5.12914 GPRESSAVG: 46514500 -65.3791 51.4297 37.8604 52.2339 62.6091 -71.7431 34.8477 -70.8481 3.84316 TIMING: 46514500 CPU: 34309.1, 0.0084918/step Wall: 34309.1, 0.0084918/step, 8.22172 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46514500 1866.5714 10373.6037 6769.7245 89.2464 -67780.2814 -793.8459 0.0000 0.0000 21864.5802 -27610.4011 309.0272 -49474.9813 -27449.3926 309.3764 31.5178 57.3971 309643.5919 0.6107 0.3577 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: 46515000 123.465 34.3277 -35.9086 34.3277 488.598 -73.6139 -35.9086 -73.6139 -290.512 GPRESSURE: 46515000 154.973 -271.535 41.6731 -43.862 432.154 -163.061 205.541 -124.955 -151.634 PRESSAVG: 46515000 -23.7835 24.4309 40.0229 24.4309 -23.9078 -58.9815 40.0229 -58.9815 8.53514 GPRESSAVG: 46515000 -24.3616 25.0074 40.2542 25.8582 -24.6806 -60.1995 41.7085 -59.0365 8.70664 TIMING: 46515000 CPU: 34313.3, 0.00849559/step Wall: 34313.3, 0.00849559/step, 8.2242 hours remaining, 3875.238281 MB of memory 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 1842.6828 10302.2271 6777.9986 80.5555 -67666.7329 -785.7452 0.0000 0.0000 21860.4119 -27588.6021 308.9682 -49449.0140 -27413.8113 308.5897 107.1836 145.1645 308603.0841 -13.0521 -13.4452 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46515000 LDB: ============= START OF LOAD BALANCING ============== 34316.2 LDB: ============== END OF LOAD BALANCING =============== 34316.2 LDB: =============== DONE WITH MIGRATION ================ 34316.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34316.5 LDB: Largest compute 3055 load 0.043731 is 14.5% of average load 0.301361 LDB: Average compute 0.010284 is 3.4% of average load 0.301361 LDB: TIME 34316.5 LOAD: AVG 0.301361 MAX 0.329288 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34316.5 LOAD: AVG 0.301361 MAX 0.329288 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34316.5 LOAD: AVG 0.301361 MAX 0.317399 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34316.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 34316.5 PRESSURE: 46515500 4.57088 -160.404 288.485 -160.404 -590.413 -140.948 288.485 -140.948 -52.1291 GPRESSURE: 46515500 -128.11 -221.859 229.875 -174.684 -460.288 -84.1476 384.957 -39.8203 44.0989 PRESSAVG: 46515500 -44.3595 47.8124 19.9642 47.8124 25.4463 -37.7331 19.9642 -37.7331 -20.2926 GPRESSAVG: 46515500 -43.3624 47.9691 21.3718 49.3393 26.5363 -35.3167 19.555 -38.206 -19.4281 TIMING: 46515500 CPU: 34317.6, 0.00848276/step Wall: 34317.6, 0.00848276/step, 8.2106 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46515500 1898.4725 10351.6700 6791.9275 83.3141 -67726.8237 -789.0368 0.0000 0.0000 21934.9786 -27455.4978 310.0221 -49390.4764 -27298.5545 309.0103 -212.6572 -181.4330 310929.7005 -13.0686 -12.0847 PRESSURE: 46516000 -292.194 139.789 -64.5514 139.789 16.5217 153.966 -64.5514 153.966 -775.5 GPRESSURE: 46516000 -243.838 100.134 -127.55 296.578 -6.77343 52.3782 -214.356 340.82 -679.555 PRESSAVG: 46516000 -37.6021 86.2476 33.8116 86.2476 59.1633 33.6047 33.8116 33.6047 8.93784 GPRESSAVG: 46516000 -38.8801 85.2551 31.1241 87.7752 58.9785 33.4696 32.7174 33.9156 9.30759 TIMING: 46516000 CPU: 34321.8, 0.0084613/step Wall: 34321.8, 0.0084613/step, 8.18866 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46516000 1907.5646 10361.9274 6780.6398 80.4772 -67757.9638 -672.4232 0.0000 0.0000 22009.4555 -27290.3226 311.0748 -49299.7781 -27109.6518 310.1960 -350.3907 -310.0556 311292.0374 10.1664 9.8020 PRESSURE: 46516500 -74.7232 150.542 -76.4963 150.542 354.729 -28.4863 -76.4963 -28.4863 -283.328 GPRESSURE: 46516500 78.3422 180.797 -228.151 -7.89898 246.198 -152.054 64.2838 -21.3663 -242.696 PRESSAVG: 46516500 27.1948 36.5138 -15.312 36.5138 -40.602 -68.4837 -15.312 -68.4837 12.2019 GPRESSAVG: 46516500 30.047 36.3279 -13.6533 35.278 -41.4381 -68.9664 -17.5636 -68.6323 10.8907 TIMING: 46516500 CPU: 34326, 0.00846205/step Wall: 34326, 0.00846205/step, 8.18821 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46516500 1859.9894 10216.1222 6854.7200 74.5098 -67969.5510 -588.5522 0.0000 0.0000 22106.1599 -27446.6018 312.4416 -49552.7618 -27271.0264 309.9961 -1.1072 27.2813 309753.1622 -0.4017 -0.1668 LDB: ============= START OF LOAD BALANCING ============== 34329.7 LDB: ============== END OF LOAD BALANCING =============== 34329.7 LDB: =============== DONE WITH MIGRATION ================ 34329.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34330 LDB: Largest compute 1480 load 0.040262 is 13.5% of average load 0.298645 LDB: Average compute 0.010201 is 3.4% of average load 0.298645 LDB: TIME 34330 LOAD: AVG 0.298645 MAX 0.319668 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34330 LOAD: AVG 0.298645 MAX 0.319668 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34330 LOAD: AVG 0.298645 MAX 0.314648 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34330 LDB: =============== DONE WITH MIGRATION ================ 34330 Info: useSync: 1 useProxySync: 0 PRESSURE: 46517000 -251.607 218.563 44.7808 218.563 193.854 269.838 44.7808 269.838 410.35 GPRESSURE: 46517000 -188.146 366.872 13.7527 163.317 290.509 171.595 44.0283 96.2115 313.329 PRESSAVG: 46517000 2.90282 59.8343 -36.9096 59.8343 34.0441 21.8689 -36.9096 21.8689 43.2271 GPRESSAVG: 46517000 1.31821 61.0913 -36.6529 59.8027 34.4049 21.4989 -33.938 20.7651 43.5761 TIMING: 46517000 CPU: 34330.3, 0.00845054/step Wall: 34330.3, 0.00845054/step, 8.1759 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46517000 1824.8246 10487.0558 6841.2960 75.9290 -67748.3657 -607.5654 0.0000 0.0000 21947.8471 -27178.9785 310.2040 -49126.8256 -27008.4404 310.1568 117.5325 138.5638 310426.3013 26.7247 26.4331 PRESSURE: 46517500 -300.07 415.841 -366.224 415.841 174.519 77.6355 -366.224 77.6355 -217.244 GPRESSURE: 46517500 -159.467 320.587 -301.106 460.271 157.349 250.539 -240.125 60.3657 -336.25 PRESSAVG: 46517500 -50.854 42.0989 -56.6241 42.0989 50.0763 -21.3502 -56.6241 -21.3502 -4.52995 GPRESSAVG: 46517500 -50.387 42.1778 -57.4896 41.0678 48.806 -20.9307 -57.9521 -19.3083 -4.31173 TIMING: 46517500 CPU: 34334.5, 0.00849849/step Wall: 34334.5, 0.00849849/step, 8.22111 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46517500 1900.2872 10379.2453 6817.6253 78.7434 -67544.1148 -793.7667 0.0000 0.0000 22106.0558 -27055.9246 312.4401 -49161.9804 -26888.8956 311.0687 -114.2649 -112.7895 311257.8022 -1.7692 -1.9643 PRESSURE: 46518000 -742.27 277.205 191.042 277.205 158.486 123.112 191.042 123.112 41.9672 GPRESSURE: 46518000 -662.562 230.958 102.628 195.894 320.831 55.6542 -59.3761 112.548 -66.7867 PRESSAVG: 46518000 -92.9264 79.9617 50.2244 79.9617 67.1375 -53.8698 50.2244 -53.8698 11.4189 GPRESSAVG: 46518000 -94.0508 82.0977 49.1635 80.7876 67.0481 -55.6039 50.5599 -52.4637 9.33007 TIMING: 46518000 CPU: 34338.7, 0.00842092/step Wall: 34338.7, 0.00842092/step, 8.1449 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46518000 1913.7335 10495.4941 6820.9168 79.3495 -67983.5244 -471.3989 0.0000 0.0000 21928.3534 -27217.0760 309.9285 -49145.4294 -27053.3561 310.8589 -180.6056 -136.1728 310666.2148 -4.7900 -5.8909 LDB: ============= START OF LOAD BALANCING ============== 34343.2 LDB: ============== END OF LOAD BALANCING =============== 34343.2 LDB: =============== DONE WITH MIGRATION ================ 34343.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34343.6 LDB: Largest compute 1150 load 0.043747 is 14.6% of average load 0.300149 LDB: Average compute 0.010283 is 3.4% of average load 0.300149 LDB: TIME 34343.6 LOAD: AVG 0.300149 MAX 0.328305 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34343.6 LOAD: AVG 0.300149 MAX 0.328305 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34343.6 LOAD: AVG 0.300149 MAX 0.316522 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34343.6 LDB: =============== DONE WITH MIGRATION ================ 34343.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46518500 147.41 137.298 137.709 137.298 -421.587 42.7269 137.709 42.7269 106.644 GPRESSURE: 46518500 238.571 136.148 2.05633 -11.5079 -280.592 -178.489 11.3621 18.7415 -37.8915 PRESSAVG: 46518500 30.2571 73.4287 -19.2717 73.4287 9.98139 -40.0289 -19.2717 -40.0289 -13.1602 GPRESSAVG: 46518500 30.658 74.3846 -18.5129 73.7454 9.03888 -40.2283 -19.723 -40.0531 -11.9554 TIMING: 46518500 CPU: 34343, 0.00846796/step Wall: 34343, 0.00846796/step, 8.18922 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46518500 1871.5958 10528.7676 6808.6402 94.9907 -67712.3802 -689.1342 0.0000 0.0000 21776.0976 -27321.4224 307.7766 -49097.5200 -27144.3841 310.6068 -55.8442 -26.6374 311064.8741 9.0261 9.2472 PRESSURE: 46519000 342.283 46.4154 139.968 46.4154 399.061 278.593 139.968 278.593 554.777 GPRESSURE: 46519000 458.835 124.106 218.222 84.2154 121.699 120.463 207.556 258.175 670.299 PRESSAVG: 46519000 37.4789 55.8825 15.1995 55.8825 -25.8535 36.5297 15.1995 36.5297 -1.15243 GPRESSAVG: 46519000 37.1583 55.6058 15.8892 55.3246 -27.0046 35.8814 16.3095 36.9346 -1.73338 TIMING: 46519000 CPU: 34347.2, 0.00848503/step Wall: 34347.2, 0.00848503/step, 8.20455 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46519000 1867.6200 10381.2707 6800.0049 85.6141 -67745.8120 -591.7352 0.0000 0.0000 21818.5462 -27384.4912 308.3765 -49203.0374 -27219.2134 310.4724 432.0402 416.9442 310693.5022 3.4910 2.8068 PRESSURE: 46519500 74.2877 -38.208 -136.24 -38.208 40.0283 -387.565 -136.24 -387.565 272.52 GPRESSURE: 46519500 61.1884 -196.17 -236.581 -74.5558 -0.177956 -103.109 -154.133 -561.328 355.046 PRESSAVG: 46519500 -20.3026 58.6393 24.7155 58.6393 -86.8421 5.82581 24.7155 5.82581 -1.28315 GPRESSAVG: 46519500 -19.5074 56.0214 23.3301 57.7756 -86.9182 6.76891 23.6771 4.03689 0.153737 TIMING: 46519500 CPU: 34351.4, 0.00846425/step Wall: 34351.4, 0.00846425/step, 8.18328 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46519500 1915.4017 10340.4450 6811.3321 94.5317 -68019.1054 -481.5898 0.0000 0.0000 21873.7341 -27465.2505 309.1565 -49338.9846 -27297.5544 308.7087 128.9455 138.6855 309952.3498 -36.1426 -35.4240 LDB: ============= START OF LOAD BALANCING ============== 34356.8 LDB: ============== END OF LOAD BALANCING =============== 34356.8 LDB: =============== DONE WITH MIGRATION ================ 34356.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34357.1 LDB: Largest compute 3192 load 0.041746 is 13.9% of average load 0.299932 LDB: Average compute 0.010221 is 3.4% of average load 0.299932 LDB: TIME 34357.1 LOAD: AVG 0.299932 MAX 0.32806 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34357.1 LOAD: AVG 0.299932 MAX 0.32806 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34357.1 LOAD: AVG 0.299932 MAX 0.316195 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34357.1 LDB: =============== DONE WITH MIGRATION ================ 34357.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46520000 WRITING COORDINATES TO RESTART FILE AT STEP 46520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46520000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46520000 -107.715 -140.953 331.349 -140.953 -342.315 133.291 331.349 133.291 -24.4557 GPRESSURE: 46520000 -86.0832 -119.994 386.65 -4.46068 -341.126 167.052 212.126 -103.935 -72.0652 PRESSAVG: 46520000 -42.5401 106.793 48.7886 106.793 5.30156 -23.9459 48.7886 -23.9459 -8.85679 GPRESSAVG: 46520000 -42.7215 107.181 48.0166 108.734 4.22444 -25.0299 51.263 -22.4427 -8.61217 TIMING: 46520000 CPU: 34355.7, 0.0085367/step Wall: 34355.7, 0.00853671/step, 8.25215 hours remaining, 3875.238281 MB of memory 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 1904.4115 10331.7669 6789.6367 89.8784 -67551.3128 -673.5693 0.0000 0.0000 21993.3598 -27115.8289 310.8473 -49109.1887 -26943.3956 310.6299 -158.1621 -166.4249 311364.0148 -15.3651 -15.7031 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46520000 PRESSURE: 46520500 493.954 109.344 44.4976 109.344 132.771 176.804 44.4976 176.804 7.64745 GPRESSURE: 46520500 310.184 1.64611 -6.24051 100.722 319.302 171.202 167.294 106.445 57.5689 PRESSAVG: 46520500 6.56589 61.9623 33.0676 61.9623 40.9109 -55.3422 33.0676 -55.3422 47.4338 GPRESSAVG: 46520500 4.47775 60.5998 33.1559 61.1379 41.0556 -55.612 33.5148 -55.3429 48.977 TIMING: 46520500 CPU: 34359.9, 0.00841356/step Wall: 34359.9, 0.00841356/step, 8.13194 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46520500 1916.3837 10321.1690 6833.4025 83.5125 -68012.7402 -537.0664 0.0000 0.0000 22100.6757 -27294.6633 312.3641 -49395.3390 -27121.7739 311.5917 211.4577 229.0184 310068.7922 31.6369 31.5034 PRESSURE: 46521000 -674.596 -207.791 45.6296 -207.791 -254.983 -326.195 45.6296 -326.195 -298.582 GPRESSURE: 46521000 -528.633 -266.579 43.4851 -54.4121 -226.034 -238.123 -84.5488 -180.179 -406.598 PRESSAVG: 46521000 -45.0191 11.0668 -16.6543 11.0668 47.9617 5.13895 -16.6543 5.13895 17.6535 GPRESSAVG: 46521000 -45.2418 10.2527 -16.7075 11.6295 49.2743 4.84724 -17.5306 5.75118 15.9423 TIMING: 46521000 CPU: 34364.1, 0.00838208/step Wall: 34364.1, 0.00838208/step, 8.10035 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46521000 1839.9562 10378.0623 6815.3101 80.0633 -67767.6109 -539.8895 0.0000 0.0000 21896.4226 -27297.6858 309.4772 -49194.1084 -27130.4297 310.7921 -409.3870 -387.0883 311354.1520 6.8654 6.6582 PRESSURE: 46521500 413.728 -352.47 94.1904 -352.47 261.377 277.034 94.1904 277.034 225.497 GPRESSURE: 46521500 480.125 -192.054 -35.7305 -357.74 400.821 176.205 125.131 353.38 153.023 PRESSAVG: 46521500 -55.3214 42.8687 13.4735 42.8687 36.4925 7.74063 13.4735 7.74063 -3.59634 GPRESSAVG: 46521500 -55.5704 42.9685 12.6138 44.7289 37.4988 5.81649 14.1046 5.74976 -3.94567 TIMING: 46521500 CPU: 34368.3, 0.00844997/step Wall: 34368.3, 0.00844997/step, 8.16478 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46521500 1877.0640 10265.0267 6811.2925 90.9796 -67892.6559 -585.4342 0.0000 0.0000 21976.9770 -27456.7503 310.6157 -49433.7273 -27284.2410 309.6994 300.2010 344.6566 310529.9082 -7.4751 -7.3391 LDB: ============= START OF LOAD BALANCING ============== 34370.3 LDB: ============== END OF LOAD BALANCING =============== 34370.3 LDB: =============== DONE WITH MIGRATION ================ 34370.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34370.6 LDB: Largest compute 1150 load 0.043420 is 14.5% of average load 0.300450 LDB: Average compute 0.010254 is 3.4% of average load 0.300450 LDB: TIME 34370.6 LOAD: AVG 0.30045 MAX 0.332465 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34370.6 LOAD: AVG 0.30045 MAX 0.332465 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34370.6 LOAD: AVG 0.30045 MAX 0.315988 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34370.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 34370.6 PRESSURE: 46522000 -983.534 -105.394 99.7954 -105.394 -317.457 -23.5414 99.7954 -23.5414 -47.9851 GPRESSURE: 46522000 -747.758 -165.721 -63.4833 88.2037 -428.703 72.273 272.855 4.73558 -80.5021 PRESSAVG: 46522000 -141.921 60.022 20.0347 60.022 112.382 30.0099 20.0347 30.0099 31.7482 GPRESSAVG: 46522000 -140.927 59.414 20.3509 60.3299 112.114 30.0428 20.2599 29.3837 34.0659 TIMING: 46522000 CPU: 34372.5, 0.00845089/step Wall: 34372.5, 0.00845089/step, 8.1645 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46522000 1887.4614 10369.1978 6856.2707 74.6230 -67660.5552 -693.6971 0.0000 0.0000 21988.6631 -27178.0364 310.7809 -49166.6995 -27003.1723 311.0065 -449.6586 -418.9878 311542.1145 0.7365 1.7510 PRESSURE: 46522500 10.3505 -122.711 203.252 -122.711 -171.326 -289.583 203.252 -289.583 695.669 GPRESSURE: 46522500 87.7996 -230.922 152.243 -235.203 -133.373 -284.914 187.013 -167.03 620.804 PRESSAVG: 46522500 -0.293317 -4.66649 -1.81961 -4.66649 14.3792 -90.6608 -1.81961 -90.6608 -37.2951 GPRESSAVG: 46522500 0.518295 -6.14861 -2.05484 -4.87955 13.9756 -90.9088 -1.5495 -87.6167 -37.1987 TIMING: 46522500 CPU: 34376.8, 0.00844143/step Wall: 34376.8, 0.00844143/step, 8.15418 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46522500 1875.1174 10442.9505 6848.0608 80.2337 -67870.5191 -606.1105 0.0000 0.0000 21866.4350 -27363.8322 309.0534 -49230.2672 -27203.5259 310.7100 178.2313 191.7435 309984.7083 -7.7364 -7.5683 PRESSURE: 46523000 260.245 -13.2778 -142.87 -13.2778 -89.7486 363.5 -142.87 363.5 539.702 GPRESSURE: 46523000 101.825 -220.553 -229.413 227.223 -50.1636 202.333 -102.617 263.445 662.499 PRESSAVG: 46523000 -10.7728 41.4876 -9.58526 41.4876 20.8174 -20.5629 -9.58526 -20.5629 17.6468 GPRESSAVG: 46523000 -10.9618 40.9101 -8.47685 41.2739 20.645 -19.6708 -10.381 -22.856 16.2805 TIMING: 46523000 CPU: 34381, 0.00848709/step Wall: 34381, 0.00848709/step, 8.19711 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46523000 1888.2496 10193.0258 6874.5487 75.2029 -67670.2881 -662.1855 0.0000 0.0000 21813.4559 -27487.9907 308.3046 -49301.4466 -27323.4764 309.8015 236.7328 238.0535 309682.0367 9.2305 8.6546 LDB: ============= START OF LOAD BALANCING ============== 34383.8 LDB: ============== END OF LOAD BALANCING =============== 34383.8 LDB: =============== DONE WITH MIGRATION ================ 34383.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34384.2 LDB: Largest compute 2942 load 0.045964 is 15.3% of average load 0.299605 LDB: Average compute 0.010214 is 3.4% of average load 0.299605 LDB: TIME 34384.2 LOAD: AVG 0.299605 MAX 0.327886 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34384.2 LOAD: AVG 0.299605 MAX 0.327886 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34384.2 LOAD: AVG 0.299605 MAX 0.315941 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34384.2 LDB: =============== DONE WITH MIGRATION ================ 34384.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46523500 -24.4254 281.732 -38.534 281.732 135.451 -178.788 -38.534 -178.788 -172.909 GPRESSURE: 46523500 -121.437 276.822 98.38 171.663 208.25 -362.604 -182.058 -104.329 -187.741 PRESSAVG: 46523500 -49.6296 23.7872 6.96246 23.7872 -49.7749 -47.2966 6.96246 -47.2966 -3.01376 GPRESSAVG: 46523500 -48.5307 22.7202 8.16712 23.1526 -48.6365 -48.3356 9.50004 -50.5034 -5.23512 TIMING: 46523500 CPU: 34385.3, 0.00850442/step Wall: 34385.3, 0.00850442/step, 8.21267 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46523500 1887.6281 10334.0208 6838.2910 83.2557 -67740.3359 -661.9972 0.0000 0.0000 21819.3392 -27439.7982 308.3877 -49259.1374 -27269.4282 308.4562 -20.6281 -33.6427 311102.3730 -34.1394 -34.1341 PRESSURE: 46524000 470.041 -136.157 32.2495 -136.157 127.541 37.7341 32.2495 37.7341 -679.475 GPRESSURE: 46524000 456.04 -78.8344 -23.8676 -121.617 91.0193 16.2669 271.176 107.945 -506.063 PRESSAVG: 46524000 -2.15539 -41.6035 39.3084 -41.6035 43.5325 19.0492 39.3084 19.0492 -24.7856 GPRESSAVG: 46524000 -1.72209 -39.5936 39.0049 -43.8948 40.5588 17.3348 37.402 22.7604 -25.376 TIMING: 46524000 CPU: 34389.5, 0.00843981/step Wall: 34389.5, 0.00843981/step, 8.14911 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46524000 1866.7130 10313.8496 6870.6725 79.5315 -67738.2589 -626.7021 0.0000 0.0000 21883.0473 -27351.1470 309.2882 -49234.1943 -27177.7084 309.3166 -27.2975 13.6653 310349.7025 5.5305 4.4869 PRESSURE: 46524500 -35.5263 332.616 -39.1848 332.616 -1010.93 302.391 -39.1848 302.391 -358.327 GPRESSURE: 46524500 -159.368 359.643 -137.661 229.134 -946.097 214.439 -53.2055 245.392 -187.329 PRESSAVG: 46524500 3.6144 5.25697 7.20777 5.25697 50.9528 -3.99538 7.20777 -3.99538 -3.50033 GPRESSAVG: 46524500 4.56387 3.50234 8.6345 7.04972 51.1077 -0.636193 7.58843 -4.53892 -3.88425 TIMING: 46524500 CPU: 34393.7, 0.00849865/step Wall: 34393.7, 0.00849864/step, 8.20473 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46524500 1906.9637 10353.3065 6804.1368 84.1554 -67942.8763 -522.5510 0.0000 0.0000 22010.6028 -27306.2621 311.0910 -49316.8650 -27138.6804 310.3904 -468.2618 -430.9315 309790.1303 17.0223 17.2624 LDB: ============= START OF LOAD BALANCING ============== 34397.4 LDB: ============== END OF LOAD BALANCING =============== 34397.4 LDB: =============== DONE WITH MIGRATION ================ 34397.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34397.7 LDB: Largest compute 2961 load 0.043417 is 14.5% of average load 0.299894 LDB: Average compute 0.010254 is 3.4% of average load 0.299894 LDB: TIME 34397.7 LOAD: AVG 0.299894 MAX 0.326502 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34397.7 LOAD: AVG 0.299894 MAX 0.326502 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34397.7 LOAD: AVG 0.299894 MAX 0.316192 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34397.7 LDB: =============== DONE WITH MIGRATION ================ 34397.7 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 46525000 -275.677 408.272 -82.8384 408.272 -375.446 -84.1132 -82.8384 -84.1132 -6.44195 GPRESSURE: 46525000 -232.325 66.9087 -168.993 639.162 -473.757 56.3152 179.966 -3.87512 73.5947 PRESSAVG: 46525000 84.5914 -14.9958 40.927 -14.9958 -6.29956 -22.5351 40.927 -22.5351 20.2956 GPRESSAVG: 46525000 84.0516 -14.3665 40.8354 -14.315 -9.34912 -22.4481 41.9234 -23.1378 18.9705 TIMING: 46525000 CPU: 34398, 0.00850508/step Wall: 34398, 0.00850508/step, 8.20976 hours remaining, 3875.238281 MB of memory 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 1884.9679 10447.3952 6804.8154 85.8158 -67837.5851 -737.6314 0.0000 0.0000 21819.3881 -27532.8340 308.3884 -49352.2221 -27356.0706 308.9817 -219.1883 -210.8290 312250.3591 32.8625 31.2243 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46525000 PRESSURE: 46525500 -396.827 13.2792 -101.229 13.2792 -432.02 197.445 -101.229 197.445 271.035 GPRESSURE: 46525500 -258.115 -134.513 24.6788 -18.9096 -346.673 198.296 18.7749 245.461 125.262 PRESSAVG: 46525500 -74.4754 24.8879 -18.4448 24.8879 37.3976 29.7301 -18.4448 29.7301 24.9627 GPRESSAVG: 46525500 -75.133 24.9244 -18.7245 23.4535 37.6944 29.5449 -19.88 30.3358 22.2386 TIMING: 46525500 CPU: 34402.2, 0.00851495/step Wall: 34402.2, 0.00851495/step, 8.21811 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46525500 1849.5223 10248.9427 6878.0415 92.3967 -67837.1970 -719.9166 0.0000 0.0000 21814.7411 -27673.4694 308.3227 -49488.2104 -27505.5040 308.8953 -185.9373 -159.8418 309633.1570 -4.0383 -5.0666 PRESSURE: 46526000 502.665 201.855 -452.154 201.855 -116.69 -174.535 -452.154 -174.535 67.4755 GPRESSURE: 46526000 576.207 153.584 -421.815 134.116 -25.3551 -286.804 -457.582 -138.855 -46.7043 PRESSAVG: 46526000 -38.6848 -2.43877 -17.7126 -2.43877 29.4852 35.7057 -17.7126 35.7057 -19.7141 GPRESSAVG: 46526000 -38.8689 -3.2735 -16.8561 -2.35778 33.1649 33.5695 -16.1909 37.2068 -19.6916 TIMING: 46526000 CPU: 34406.5, 0.00847624/step Wall: 34406.5, 0.00847624/step, 8.17957 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46526000 1887.5003 10334.8801 6771.6680 84.1283 -67909.7700 -668.4221 0.0000 0.0000 21836.7772 -27663.2382 308.6342 -49500.0154 -27490.0325 308.2881 151.1502 168.0493 309187.0164 -9.6379 -8.4652 LDB: ============= START OF LOAD BALANCING ============== 34411 LDB: ============== END OF LOAD BALANCING =============== 34411 LDB: =============== DONE WITH MIGRATION ================ 34411 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34411.3 LDB: Largest compute 1114 load 0.042371 is 14.1% of average load 0.300319 LDB: Average compute 0.010261 is 3.4% of average load 0.300319 LDB: TIME 34411.3 LOAD: AVG 0.300319 MAX 0.326229 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34411.3 LOAD: AVG 0.300319 MAX 0.326229 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34411.3 LOAD: AVG 0.300319 MAX 0.316234 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34411.3 LDB: =============== DONE WITH MIGRATION ================ 34411.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46526500 -212.12 -658.656 42.2461 -658.656 195.546 -220.969 42.2461 -220.969 -126.515 GPRESSURE: 46526500 -117.002 -544.821 -28.8967 -610.781 230.065 -135.122 102.736 -275.43 -168.812 PRESSAVG: 46526500 30.6496 30.7766 51.4321 30.7766 16.0168 -20.9165 51.4321 -20.9165 -5.13508 GPRESSAVG: 46526500 31.3279 30.4328 49.8699 31.3152 14.272 -21.7344 50.7788 -20.5058 -4.77939 TIMING: 46526500 CPU: 34410.7, 0.00847448/step Wall: 34410.7, 0.00847448/step, 8.17669 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46526500 1835.8024 10369.4438 6876.7502 84.7045 -67676.0714 -811.5737 0.0000 0.0000 21821.5111 -27499.4330 308.4184 -49320.9441 -27325.8919 308.6674 -47.6960 -18.5830 309545.3730 13.8438 13.6068 PRESSURE: 46527000 -332.376 -102.352 -563.047 -102.352 400.75 -74.4645 -563.047 -74.4645 -231.311 GPRESSURE: 46527000 -313.752 -20.3474 -543.683 -157.238 355.147 -36.566 -547.518 -225.096 -100.049 PRESSAVG: 46527000 8.153 -33.1412 -2.71734 -33.1412 26.9494 -21.1931 -2.71734 -21.1931 8.33495 GPRESSAVG: 46527000 9.64649 -30.5573 -2.58989 -33.553 26.305 -21.6635 -2.61396 -22.5648 9.63064 TIMING: 46527000 CPU: 34415, 0.0085597/step Wall: 34415, 0.0085597/step, 8.25773 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46527000 1904.5276 10395.1794 6843.8791 83.5985 -67760.3474 -671.4796 0.0000 0.0000 21916.8317 -27287.8108 309.7657 -49204.6425 -27114.7294 309.3998 -54.3122 -19.5514 309874.0822 14.4791 15.1940 PRESSURE: 46527500 23.562 492.223 -359.387 492.223 503.948 141.879 -359.387 141.879 -287.156 GPRESSURE: 46527500 -149.242 329.779 -223.076 326.715 616.096 260.474 -445.501 -22.2095 -200.562 PRESSAVG: 46527500 24.6625 34.639 -37.3041 34.639 11.8238 -61.5448 -37.3041 -61.5448 -3.19416 GPRESSAVG: 46527500 23.9581 33.1519 -37.6454 34.7887 11.5663 -61.3909 -35.1718 -60.5312 -3.99017 TIMING: 46527500 CPU: 34419.2, 0.00847554/step Wall: 34419.2, 0.00847554/step, 8.17537 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46527500 1860.8022 10298.8966 6888.6605 91.2068 -67783.1661 -553.7417 0.0000 0.0000 21854.2933 -27343.0484 308.8818 -49197.3417 -27164.2703 310.1043 80.1181 88.7639 310547.4151 11.0974 10.5114 LDB: ============= START OF LOAD BALANCING ============== 34424.6 LDB: ============== END OF LOAD BALANCING =============== 34424.6 LDB: =============== DONE WITH MIGRATION ================ 34424.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34424.9 LDB: Largest compute 2970 load 0.043712 is 14.6% of average load 0.300269 LDB: Average compute 0.010257 is 3.4% of average load 0.300269 LDB: TIME 34424.9 LOAD: AVG 0.300269 MAX 0.328968 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34424.9 LOAD: AVG 0.300269 MAX 0.328968 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34424.9 LOAD: AVG 0.300269 MAX 0.316714 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34425 LDB: =============== DONE WITH MIGRATION ================ 34425 Info: useSync: 1 useProxySync: 0 PRESSURE: 46528000 347.278 347.672 -72.5071 347.672 47.0542 -241.752 -72.5071 -241.752 409.49 GPRESSURE: 46528000 263.683 251.336 -146.227 505.799 226.674 -191.647 -79.3811 -446.674 345.367 PRESSAVG: 46528000 -8.44809 70.914 41.0483 70.914 101.167 -92.6789 41.0483 -92.6789 -41.4252 GPRESSAVG: 46528000 -7.99192 71.9485 41.1397 70.8664 101.559 -92.3203 39.9849 -91.593 -41.8898 TIMING: 46528000 CPU: 34423.5, 0.00852047/step Wall: 34423.5, 0.00852047/step, 8.21752 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46528000 1870.2103 10391.5703 6823.6039 93.0712 -67745.9056 -586.5818 0.0000 0.0000 22137.0689 -27016.9626 312.8784 -49154.0316 -26840.7894 310.3800 267.9405 278.5746 310488.3305 17.0980 17.2257 PRESSURE: 46528500 -100.606 -49.0622 497.069 -49.0622 -429.73 -368.337 497.069 -368.337 -111.76 GPRESSURE: 46528500 -141.818 -40.836 543.245 -106.137 -284.521 -371.175 523.225 -270.777 -190.986 PRESSAVG: 46528500 -37.4767 7.9216 79.6983 7.9216 16.4209 -23.014 79.6983 -23.014 29.7846 GPRESSAVG: 46528500 -38.4867 7.00902 77.6199 7.23052 13.6273 -21.4032 80.2964 -23.6937 31.5217 TIMING: 46528500 CPU: 34427.7, 0.0084693/step Wall: 34427.7, 0.0084693/step, 8.167 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46528500 1870.1023 10498.4184 6869.1149 82.7094 -67403.9777 -860.0271 0.0000 0.0000 22082.1162 -26861.5436 312.1017 -48943.6598 -26686.6386 312.1883 -214.0321 -205.7750 310208.1402 2.9096 2.2208 PRESSURE: 46529000 842.099 127.46 -136.745 127.46 258.659 -126.752 -136.745 -126.752 -542.238 GPRESSURE: 46529000 768.033 183.982 -79.4409 49.5889 323.104 -317.144 -115.401 -74.7463 -529.683 PRESSAVG: 46529000 -23.0131 35.0334 18.1711 35.0334 -28.9911 40.6159 18.1711 40.6159 -14.1353 GPRESSAVG: 46529000 -23.1713 33.3349 16.9444 35.8086 -30.6811 40.5861 17.2096 41.4916 -14.4847 TIMING: 46529000 CPU: 34431.9, 0.00844282/step Wall: 34431.9, 0.00844282/step, 8.14028 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46529000 1897.1521 10509.0666 6869.1855 82.1306 -67754.1208 -517.7372 0.0000 0.0000 22173.6234 -26740.6998 313.3951 -48914.3232 -26563.6384 313.0123 186.1732 187.1511 310953.2142 -22.0465 -22.7790 PRESSURE: 46529500 -187.464 131.229 199.048 131.229 570.799 -76.344 199.048 -76.344 325.994 GPRESSURE: 46529500 -208.939 -55.8187 -4.15043 104.44 487.804 -78.218 -1.86913 -153.077 481.183 PRESSAVG: 46529500 -2.77049 -17.5984 -42.3802 -17.5984 22.897 -11.1929 -42.3802 -11.1929 -41.2162 GPRESSAVG: 46529500 -3.14626 -16.6491 -40.6189 -18.1896 23.6435 -11.4768 -42.9032 -10.7294 -42.648 TIMING: 46529500 CPU: 34436.2, 0.0084723/step Wall: 34436.2, 0.00847229/step, 8.16753 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46529500 1908.1339 10358.6357 6907.7152 79.8419 -67870.6936 -620.4877 0.0000 0.0000 21983.3519 -27253.5027 310.7058 -49236.8546 -27081.4880 311.9182 236.4433 253.3493 309810.3510 -7.0299 -7.3836 LDB: ============= START OF LOAD BALANCING ============== 34438.2 LDB: ============== END OF LOAD BALANCING =============== 34438.2 LDB: =============== DONE WITH MIGRATION ================ 34438.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34438.5 LDB: Largest compute 2961 load 0.044242 is 14.8% of average load 0.299796 LDB: Average compute 0.010271 is 3.4% of average load 0.299796 LDB: TIME 34438.5 LOAD: AVG 0.299796 MAX 0.324529 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34438.5 LOAD: AVG 0.299796 MAX 0.324529 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34438.5 LOAD: AVG 0.299796 MAX 0.315693 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34438.5 LDB: =============== DONE WITH MIGRATION ================ 34438.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46530000 WRITING COORDINATES TO RESTART FILE AT STEP 46530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46530000 -208.153 4.96816 670.515 4.96816 -570.933 208.726 670.515 208.726 8.91597 GPRESSURE: 46530000 -164.244 18.1433 655.521 -80.2835 -577.74 236.972 305.398 144.389 -4.69103 PRESSAVG: 46530000 -9.34969 6.07135 13.0891 6.07135 22.8201 -80.5396 13.0891 -80.5396 -39.6599 GPRESSAVG: 46530000 -9.22184 5.40907 14.146 4.81684 24.6767 -80.4511 10.4903 -80.8008 -41.2106 TIMING: 46530000 CPU: 34440.4, 0.00851789/step Wall: 34440.4, 0.00851789/step, 8.2103 hours remaining, 3875.238281 MB of memory 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 1853.5653 10349.5481 6919.4771 80.6173 -67512.0865 -964.0647 0.0000 0.0000 21897.4172 -27375.5262 309.4913 -49272.9434 -27211.2184 310.3364 -256.7232 -248.8916 310505.9980 -8.7298 -8.5852 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46530000 PRESSURE: 46530500 -158.612 -6.33927 458.337 -6.33927 470.809 119.692 458.337 119.692 317.03 GPRESSURE: 46530500 -22.6481 -60.736 483.557 -93.1095 512.881 168.011 595.358 162.213 237.746 PRESSAVG: 46530500 50.913 -27.9793 10.926 -27.9793 -61.034 -80.2089 10.926 -80.2089 -6.22066 GPRESSAVG: 46530500 53.2556 -26.3196 10.9202 -28.3898 -61.4975 -80.1745 13.049 -81.7103 -6.53754 TIMING: 46530500 CPU: 34444.7, 0.00844621/step Wall: 34444.7, 0.00844621/step, 8.14003 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46530500 1890.3991 10387.0375 6895.7963 87.3697 -67778.2614 -635.0560 0.0000 0.0000 21911.8163 -27240.8985 309.6948 -49152.7148 -27074.2081 310.1422 209.7423 242.6596 311025.8140 -5.4472 -4.9265 PRESSURE: 46531000 -251.2 -41.1014 -154.953 -41.1014 265.181 -99.6371 -154.953 -99.6371 384.425 GPRESSURE: 46531000 -137.751 63.9288 -5.84283 196.656 259.045 -147.626 -142.454 58.7117 315.49 PRESSAVG: 46531000 -40.8003 -79.0037 -53.337 -79.0037 15.5134 4.27541 -53.337 4.27541 4.6274 GPRESSAVG: 46531000 -41.9844 -76.1251 -53.7198 -77.2999 14.2488 1.90268 -52.7055 3.5672 6.10057 TIMING: 46531000 CPU: 34448.9, 0.00844298/step Wall: 34448.9, 0.00844298/step, 8.13575 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46531000 1900.5032 10312.5980 6892.4307 75.6312 -67980.5937 -476.5935 0.0000 0.0000 21981.0036 -27295.0204 310.6726 -49276.0240 -27122.9648 310.7260 132.8023 145.5947 311266.8782 -6.8865 -7.2117 LDB: ============= START OF LOAD BALANCING ============== 34451.7 LDB: ============== END OF LOAD BALANCING =============== 34451.7 LDB: =============== DONE WITH MIGRATION ================ 34451.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34452.1 LDB: Largest compute 1150 load 0.043785 is 14.6% of average load 0.300041 LDB: Average compute 0.010246 is 3.4% of average load 0.300041 LDB: TIME 34452.1 LOAD: AVG 0.300041 MAX 0.327751 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34452.1 LOAD: AVG 0.300041 MAX 0.327751 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34452.1 LOAD: AVG 0.300041 MAX 0.316206 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34452.1 LDB: =============== DONE WITH MIGRATION ================ 34452.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46531500 -438.393 -2.6854 -234.139 -2.6854 -144.119 4.10528 -234.139 4.10528 307.63 GPRESSURE: 46531500 -245.774 136.363 -318.116 19.7966 -96.486 -24.8847 -243.521 159.353 205.587 PRESSAVG: 46531500 -0.0863238 -16.3727 -20.4967 -16.3727 -11.7041 -2.77821 -20.4967 -2.77821 2.05847 GPRESSAVG: 46531500 -1.30654 -17.6783 -20.2662 -15.2814 -10.9725 -2.80021 -21.2649 -2.3912 1.24376 TIMING: 46531500 CPU: 34453.1, 0.00851763/step Wall: 34453.1, 0.00851763/step, 8.2065 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46531500 1831.6471 10366.3217 6901.8727 85.4173 -67636.4625 -746.2283 0.0000 0.0000 21905.1033 -27292.3287 309.5999 -49197.4320 -27116.8019 309.5929 -91.6274 -45.5577 310377.1398 -3.2440 -3.6784 PRESSURE: 46532000 -83.7695 461.774 -233.718 461.774 -79.3047 -140.596 -233.718 -140.596 37.3119 GPRESSURE: 46532000 46.643 422.949 -273.69 432.481 -120.833 -162.95 -259.562 -228.779 8.75599 PRESSAVG: 46532000 2.43754 1.48231 -25.0036 1.48231 27.4657 37.6571 -25.0036 37.6571 17.4082 GPRESSAVG: 46532000 2.32944 0.2303 -26.2318 2.04805 27.281 37.4121 -25.1337 39.365 18.7757 TIMING: 46532000 CPU: 34457.4, 0.00848203/step Wall: 34457.4, 0.00848203/step, 8.17102 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46532000 1907.8064 10315.5004 6869.9367 82.6778 -67499.3302 -796.7012 0.0000 0.0000 21694.8291 -27425.2810 306.6279 -49120.1101 -27262.2870 310.0628 -41.9208 -21.8114 311384.7238 15.7705 16.1287 PRESSURE: 46532500 164.708 373.227 -276.543 373.227 -279.858 -190.718 -276.543 -190.718 -25.6229 GPRESSURE: 46532500 282.697 354.39 -45.1439 233.431 -312.474 -112.397 -267.716 -172.375 -47.1802 PRESSAVG: 46532500 -21.3666 63.9292 -43.0386 63.9292 20.9645 24.9803 -43.0386 24.9803 15.3879 GPRESSAVG: 46532500 -20.636 63.9807 -41.901 64.7962 19.5772 24.3206 -45.0702 20.7531 15.8734 TIMING: 46532500 CPU: 34461.6, 0.00841945/step Wall: 34461.6, 0.00841945/step, 8.10957 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46532500 1861.7967 10239.4913 6839.4308 83.8087 -67711.9823 -483.0436 0.0000 0.0000 21743.5063 -27426.9922 307.3159 -49170.4985 -27255.1010 309.3735 -46.9243 -25.6523 311272.4085 4.9953 4.9382 LDB: ============= START OF LOAD BALANCING ============== 34465.3 LDB: ============== END OF LOAD BALANCING =============== 34465.3 LDB: =============== DONE WITH MIGRATION ================ 34465.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34465.6 LDB: Largest compute 2970 load 0.042547 is 14.1% of average load 0.300704 LDB: Average compute 0.010265 is 3.4% of average load 0.300704 LDB: TIME 34465.6 LOAD: AVG 0.300704 MAX 0.327945 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34465.6 LOAD: AVG 0.300704 MAX 0.327945 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34465.6 LOAD: AVG 0.300704 MAX 0.317212 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34465.6 LDB: =============== DONE WITH MIGRATION ================ 34465.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46533000 -272.106 92.375 -111.044 92.375 -404.223 345.491 -111.044 345.491 43.065 GPRESSURE: 46533000 -312.726 224.875 -14.1297 45.6514 -284.922 376.902 52.3268 322.313 63.4299 PRESSAVG: 46533000 -36.2227 30.482 -45.4911 30.482 52.473 2.2034 -45.4911 2.2034 13.2518 GPRESSAVG: 46533000 -34.7501 28.9773 -45.9912 31.5347 52.5405 2.12226 -44.797 1.61055 13.6791 TIMING: 46533000 CPU: 34465.9, 0.00850738/step Wall: 34465.9, 0.00850738/step, 8.19308 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46533000 1871.8630 10445.8351 6845.4957 75.4809 -67642.2253 -723.6424 0.0000 0.0000 22039.1096 -27088.0835 311.4939 -49127.1931 -26903.3565 311.4129 -211.0880 -178.0726 311099.8345 9.8340 10.4899 PRESSURE: 46533500 -664.079 -121.53 130.698 -121.53 -141.193 151.138 130.698 151.138 103.054 GPRESSURE: 46533500 -597.817 -19.1681 54.1509 -96.2094 -271.428 176.155 192.762 -162.633 218.855 PRESSAVG: 46533500 5.18222 45.6352 -33.9675 45.6352 6.35441 38.5579 -33.9675 38.5579 26.5899 GPRESSAVG: 46533500 5.97004 43.7317 -33.82 45.9028 4.59446 39.5577 -33.7126 39.409 25.2154 TIMING: 46533500 CPU: 34470.1, 0.00843104/step Wall: 34470.1, 0.00843104/step, 8.11839 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46533500 1894.4177 10369.2504 6832.4166 84.7906 -67449.2602 -797.6142 0.0000 0.0000 22092.3112 -26973.6878 312.2458 -49065.9990 -26805.3691 312.2741 -234.0726 -216.7968 311677.7493 12.7088 11.9266 PRESSURE: 46534000 -70.0838 92.6053 385.737 92.6053 35.1436 71.2214 385.737 71.2214 58.5177 GPRESSURE: 46534000 88.4084 84.0179 309.157 104.846 -7.11145 191.556 299.055 67.3103 -81.9112 PRESSAVG: 46534000 15.2477 35.5031 -70.4226 35.5031 122.122 41.1568 -70.4226 41.1568 -19.9436 GPRESSAVG: 46534000 14.8024 34.756 -69.0198 34.1765 120.352 41.0648 -68.9905 38.6089 -19.6527 TIMING: 46534000 CPU: 34474.3, 0.00845728/step Wall: 34474.3, 0.00845728/step, 8.14248 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46534000 1881.5800 10330.1442 6890.7156 87.4033 -67504.1457 -687.3306 0.0000 0.0000 21825.7607 -27175.8727 308.4785 -49001.6333 -27010.9517 310.9167 7.8592 -0.2047 311169.0022 39.1419 38.5004 LDB: ============= START OF LOAD BALANCING ============== 34478.8 LDB: ============== END OF LOAD BALANCING =============== 34478.8 LDB: =============== DONE WITH MIGRATION ================ 34478.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34479.1 LDB: Largest compute 1114 load 0.042220 is 14.0% of average load 0.300728 LDB: Average compute 0.010281 is 3.4% of average load 0.300728 LDB: TIME 34479.1 LOAD: AVG 0.300728 MAX 0.32562 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34479.1 LOAD: AVG 0.300728 MAX 0.32562 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34479.1 LOAD: AVG 0.300728 MAX 0.317223 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34479.1 LDB: =============== DONE WITH MIGRATION ================ 34479.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46534500 467.674 26.2025 85.8279 26.2025 306.612 -211.655 85.8279 -211.655 337.858 GPRESSURE: 46534500 365.662 -49.2865 323.341 46.7943 471.894 -95.335 126.275 -195.708 401.545 PRESSAVG: 46534500 58.8787 40.9513 36.1467 40.9513 19.1499 17.704 36.1467 17.704 -11.4536 GPRESSAVG: 46534500 58.1818 40.8333 34.5561 42.3768 18.8945 16.9918 39.4317 17.7421 -12.3613 TIMING: 46534500 CPU: 34478.5, 0.00841171/step Wall: 34478.5, 0.00841171/step, 8.09744 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46534500 1872.4041 10316.5892 6818.8149 84.6997 -67799.8950 -499.5754 0.0000 0.0000 22146.7778 -27060.1846 313.0156 -49206.9625 -26886.6934 311.4536 370.7149 413.0335 310240.4155 22.1917 21.5717 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: 46535000 -614.439 -380.507 -137.677 -380.507 -440.982 -600.936 -137.677 -600.936 -468.949 GPRESSURE: 46535000 -671.362 -419.395 -166.008 -335.727 -392.943 -689.783 -175.861 -432.969 -380.819 PRESSAVG: 46535000 -30.8892 31.8099 -44.8994 31.8099 25.3674 -19.0179 -44.8994 -19.0179 -0.421308 GPRESSAVG: 46535000 -30.0047 32.5293 -45.0438 31.3445 24.7888 -19.638 -44.9997 -17.0933 0.279872 TIMING: 46535000 CPU: 34482.7, 0.00844766/step Wall: 34482.7, 0.00844766/step, 8.13087 hours remaining, 3875.238281 MB of memory 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 1911.9955 10490.7814 6844.9378 79.8214 -67684.6211 -841.0616 0.0000 0.0000 21997.8014 -27200.3452 310.9101 -49198.1466 -27042.6799 311.9215 -508.1230 -481.7080 310689.4510 -1.9810 -1.6453 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46535000 PRESSURE: 46535500 -101.117 -133.989 -46.8755 -133.989 -230.394 317.919 -46.8755 317.919 -198.473 GPRESSURE: 46535500 -224.155 -151.176 -60.6051 -217.537 -122.046 286.65 -10.1225 302.558 -113.608 PRESSAVG: 46535500 -16.9162 24.1654 38.5088 24.1654 40.1263 -26.2194 38.5088 -26.2194 -34.3506 GPRESSAVG: 46535500 -19.0442 24.7727 38.2696 23.1714 40.5048 -24.2031 37.7214 -25.0262 -33.5048 TIMING: 46535500 CPU: 34486.9, 0.00841377/step Wall: 34486.9, 0.00841377/step, 8.09709 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46535500 1891.8193 10316.4631 6851.2675 82.0305 -68050.6016 -465.0479 0.0000 0.0000 21992.9814 -27381.0877 310.8419 -49374.0690 -27211.4877 310.1788 -176.6612 -153.2693 310768.0273 -3.7135 -4.0147 LDB: ============= START OF LOAD BALANCING ============== 34492.3 LDB: ============== END OF LOAD BALANCING =============== 34492.3 LDB: =============== DONE WITH MIGRATION ================ 34492.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34492.6 LDB: Largest compute 130 load 0.045774 is 15.3% of average load 0.299688 LDB: Average compute 0.010213 is 3.4% of average load 0.299688 LDB: TIME 34492.6 LOAD: AVG 0.299688 MAX 0.32056 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34492.6 LOAD: AVG 0.299688 MAX 0.32056 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34492.6 LOAD: AVG 0.299688 MAX 0.315597 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34492.6 LDB: =============== DONE WITH MIGRATION ================ 34492.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46536000 410.386 -109.143 -92.3506 -109.143 -835.199 255.987 -92.3506 255.987 -701.163 GPRESSURE: 46536000 360.789 -123.777 -171.565 50.2705 -783.529 245.607 -232.69 271.685 -601.754 PRESSAVG: 46536000 10.909 37.0342 -27.4265 37.0342 5.48234 -33.6987 -27.4265 -33.6987 0.331652 GPRESSAVG: 46536000 10.1823 38.4176 -26.4739 38.2818 4.68736 -32.9564 -28.1743 -33.3838 -0.114697 TIMING: 46536000 CPU: 34491.2, 0.00844472/step Wall: 34491.2, 0.00844472/step, 8.1257 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46536000 1890.6925 10389.6095 6815.6673 89.1467 -67723.3933 -673.1023 0.0000 0.0000 22018.1845 -27193.1952 311.1981 -49211.3797 -27025.5116 310.5607 -375.3253 -341.4978 312486.1099 5.5743 4.9183 PRESSURE: 46536500 -384.715 -139.724 297.011 -139.724 -860.946 -255.348 297.011 -255.348 167.713 GPRESSURE: 46536500 -242.49 -104.914 365.923 -264.664 -794.633 -293.175 35.3034 -282.082 -19.668 PRESSAVG: 46536500 -21.1085 9.39066 28.1661 9.39066 59.4538 -2.37321 28.1661 -2.37321 -21.7219 GPRESSAVG: 46536500 -18.316 8.03803 27.9507 10.9868 58.4979 -1.37542 29.0175 -1.71992 -22.3052 TIMING: 46536500 CPU: 34495.4, 0.00840554/step Wall: 34495.4, 0.00840554/step, 8.08683 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46536500 1973.1612 10386.0578 6803.4017 71.9747 -67757.6851 -747.3970 0.0000 0.0000 21885.9749 -27384.5118 309.3295 -49270.4867 -27211.8379 310.8253 -359.3161 -352.2637 310832.8710 5.5411 5.9589 PRESSURE: 46537000 -377.226 -67.5974 345.811 -67.5974 -410.743 -12.8883 345.811 -12.8883 -268.36 GPRESSURE: 46537000 -407.409 20.1983 189.842 -116.499 -287.483 -68.6826 234.606 130.192 -245.313 PRESSAVG: 46537000 6.70601 63.9695 28.7375 63.9695 23.9752 -65.5555 28.7375 -65.5555 14.1374 GPRESSAVG: 46537000 6.30101 64.8925 28.761 62.6826 24.5261 -67.639 28.4298 -65.5359 12.8475 TIMING: 46537000 CPU: 34499.6, 0.00845173/step Wall: 34499.6, 0.00845173/step, 8.1301 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46537000 1903.0311 10455.1857 6803.7938 75.3265 -68031.4900 -516.4606 0.0000 0.0000 21903.6693 -27406.9443 309.5796 -49310.6136 -27244.8342 310.5657 -352.1097 -313.4019 310485.1536 14.9395 14.5582 PRESSURE: 46537500 108.605 -90.9091 300.203 -90.9091 70.0352 -93.823 300.203 -93.823 -223.839 GPRESSURE: 46537500 5.21446 -128.922 189.16 -103.803 98.632 -144.489 275.103 113.049 -137.843 PRESSAVG: 46537500 -114.166 15.0399 -66.147 15.0399 73.8479 16.7321 -66.147 16.7321 -12.4434 GPRESSAVG: 46537500 -114.878 15.0656 -68.3084 16.0138 75.2044 20.4258 -67.7786 15.6955 -10.1048 TIMING: 46537500 CPU: 34503.8, 0.00840402/step Wall: 34503.8, 0.00840402/step, 8.08304 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46537500 1869.6281 10344.3457 6807.7923 89.6658 -67913.9497 -402.1401 0.0000 0.0000 21973.7511 -27230.9068 310.5701 -49204.6579 -27049.8386 310.9919 -15.0662 -11.3321 312494.9732 -17.5871 -16.5928 LDB: ============= START OF LOAD BALANCING ============== 34505.8 LDB: ============== END OF LOAD BALANCING =============== 34505.8 LDB: =============== DONE WITH MIGRATION ================ 34505.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34506.1 LDB: Largest compute 2942 load 0.043546 is 14.5% of average load 0.299986 LDB: Average compute 0.010194 is 3.4% of average load 0.299986 LDB: TIME 34506.1 LOAD: AVG 0.299986 MAX 0.322071 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34506.1 LOAD: AVG 0.299986 MAX 0.322071 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34506.1 LOAD: AVG 0.299986 MAX 0.316404 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34506.1 LDB: =============== DONE WITH MIGRATION ================ 34506.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46538000 -610.516 -164.067 216.933 -164.067 -172.292 21.6612 216.933 21.6612 271.252 GPRESSURE: 46538000 -499.009 -52.2895 214.181 -52.4181 -185.592 94.0889 218.547 -17.0294 235.393 PRESSAVG: 46538000 -42.8933 13.721 32.7733 13.721 29.2009 29.9183 32.7733 29.9183 17.9411 GPRESSAVG: 46538000 -42.4757 12.9738 33.4805 13.5334 29.1399 26.5838 35.1375 30.3637 19.5043 TIMING: 46538000 CPU: 34508, 0.0084674/step Wall: 34508, 0.0084674/step, 8.14282 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46538000 1883.6005 10292.9680 6831.1155 73.3428 -67533.7463 -664.0923 0.0000 0.0000 22029.9875 -27086.8244 311.3650 -49116.8118 -26916.3162 311.1938 -170.5187 -149.7361 312273.8233 1.4162 2.0562 PRESSURE: 46538500 -282.154 110.338 196.876 110.338 116.121 3.34611 196.876 3.34611 84.9419 GPRESSURE: 46538500 -301.041 -58.2123 98.6116 216.576 197.953 17.3195 221.108 8.60759 124.667 PRESSAVG: 46538500 -53.3077 61.2535 54.1054 61.2535 21.1886 31.1161 54.1054 31.1161 5.15299 GPRESSAVG: 46538500 -52.3234 64.1943 54.666 58.4223 21.8292 31.5303 53.6165 31.5945 3.73554 TIMING: 46538500 CPU: 34512.2, 0.00836429/step Wall: 34512.2, 0.00836429/step, 8.0425 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46538500 1853.1535 10383.2368 6781.1081 77.8951 -67421.7365 -621.2501 0.0000 0.0000 22031.5342 -26916.0589 311.3868 -48947.5932 -26749.9630 310.7851 -27.0303 7.1932 313236.5995 -8.9887 -8.9196 PRESSURE: 46539000 -220.625 -84.7067 -172.474 -84.7067 283.938 462.475 -172.474 462.475 25.5457 GPRESSURE: 46539000 -160.968 49.8556 -196.776 13.3717 290.86 396.482 -169.817 359.1 21.8168 PRESSAVG: 46539000 -59.9682 14.1217 21.4676 14.1217 58.2982 -28.5325 21.4676 -28.5325 -20.8741 GPRESSAVG: 46539000 -61.7953 13.3334 21.1461 16.109 57.9587 -30.7469 20.9148 -27.2692 -18.3443 TIMING: 46539000 CPU: 34516.4, 0.00843927/step Wall: 34516.4, 0.00843927/step, 8.11342 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46539000 1893.8895 10491.6396 6828.9032 79.6841 -67590.0646 -793.7896 0.0000 0.0000 22077.4503 -27012.2875 312.0358 -49089.7377 -26839.1685 312.0892 29.6196 50.5696 310660.9333 -7.5147 -7.3937 LDB: ============= START OF LOAD BALANCING ============== 34519.2 LDB: ============== END OF LOAD BALANCING =============== 34519.2 LDB: =============== DONE WITH MIGRATION ================ 34519.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34519.6 LDB: Largest compute 89 load 0.042705 is 14.3% of average load 0.299006 LDB: Average compute 0.010247 is 3.4% of average load 0.299006 LDB: TIME 34519.6 LOAD: AVG 0.299006 MAX 0.319181 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34519.6 LOAD: AVG 0.299006 MAX 0.319181 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34519.6 LOAD: AVG 0.299006 MAX 0.31532 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34519.6 LDB: =============== DONE WITH MIGRATION ================ 34519.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46539500 383.208 152.278 207.544 152.278 -48.399 289.685 207.544 289.685 265.246 GPRESSURE: 46539500 448.025 226.617 339.148 122.535 34.2919 205.07 217.723 348.644 164.096 PRESSAVG: 46539500 -8.84028 20.867 46.4392 20.867 25.7798 11.3142 46.4392 11.3142 7.2095 GPRESSAVG: 46539500 -8.7965 21.0693 47.2256 18.0458 23.9823 11.5703 48.6642 12.3016 6.64396 TIMING: 46539500 CPU: 34520.6, 0.00845069/step Wall: 34520.6, 0.00845069/step, 8.12323 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46539500 1821.5693 10414.6570 6789.2558 87.8970 -67637.2231 -655.7641 0.0000 0.0000 21881.7823 -27297.8259 309.2703 -49179.6081 -27126.4152 311.7595 200.0184 215.4710 310144.1777 8.0497 7.2766 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 112.803 198.824 54.9687 198.824 126.424 -106.6 54.9687 -106.6 -1428.35 GPRESSURE: 46540000 152.341 235.66 -72.3003 388.353 60.1968 -247.488 93.7515 -62.2394 -1282.49 PRESSAVG: 46540000 -3.14723 56.2804 -26.2171 56.2804 53.2758 -33.3566 -26.2171 -33.3566 -1.30448 GPRESSAVG: 46540000 -2.33841 55.3502 -24.3385 55.2563 51.8047 -31.8743 -25.2649 -33.5608 -2.10615 TIMING: 46540000 CPU: 34524.9, 0.00845938/step Wall: 34524.9, 0.00845938/step, 8.1304 hours remaining, 3875.238281 MB of memory 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 1894.5276 10390.0464 6773.9642 85.8784 -67516.3614 -886.8719 0.0000 0.0000 21977.3822 -27281.4344 310.6215 -49258.8167 -27108.8147 311.4937 -396.3735 -356.6500 311396.2366 16.2747 15.7867 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46540000 PRESSURE: 46540500 -342.907 75.9882 -240.215 75.9882 3.58242 5.74601 -240.215 5.74601 -312.174 GPRESSURE: 46540500 -266.317 144.959 -275.806 138.581 -32.6386 73.3221 -481.474 277.073 -236.598 PRESSAVG: 46540500 -61.7219 23.6321 -29.2661 23.6321 51.7198 -8.39601 -29.2661 -8.39601 7.02603 GPRESSAVG: 46540500 -60.5543 23.8533 -29.1152 24.6094 50.2147 -9.76371 -30.1563 -6.53026 6.95034 TIMING: 46540500 CPU: 34529.1, 0.00841963/step Wall: 34529.1, 0.00841963/step, 8.09103 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46540500 1862.3417 10310.5267 6832.7048 86.3698 -67676.6433 -783.3753 0.0000 0.0000 22044.8099 -27323.2658 311.5745 -49368.0757 -27147.6404 310.7377 -217.1661 -178.5177 310916.4980 -0.9920 -1.1298 LDB: ============= START OF LOAD BALANCING ============== 34532.7 LDB: ============== END OF LOAD BALANCING =============== 34532.7 LDB: =============== DONE WITH MIGRATION ================ 34532.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34533.1 LDB: Largest compute 1150 load 0.042760 is 14.3% of average load 0.299985 LDB: Average compute 0.010257 is 3.4% of average load 0.299985 LDB: TIME 34533.1 LOAD: AVG 0.299985 MAX 0.321551 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34533.1 LOAD: AVG 0.299985 MAX 0.321551 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34533.1 LOAD: AVG 0.299985 MAX 0.316272 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34533.1 LDB: =============== DONE WITH MIGRATION ================ 34533.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46541000 513.807 212.112 238.649 212.112 659.409 464.448 238.649 464.448 307.182 GPRESSURE: 46541000 549.292 -18.0723 268.521 245.988 606.905 224.138 105.548 346.092 335.703 PRESSAVG: 46541000 -69.2539 31.8821 36.1523 31.8821 111.094 4.0461 36.1523 4.0461 -3.19377 GPRESSAVG: 46541000 -68.8821 30.0013 37.5871 30.2177 111.649 4.79161 37.5184 2.60248 -2.96823 TIMING: 46541000 CPU: 34533.3, 0.00848298/step Wall: 34533.3, 0.00848298/step, 8.15073 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46541000 1882.5630 10357.3857 6903.4263 81.6104 -67653.5109 -620.0796 0.0000 0.0000 21958.5747 -27090.0304 310.3556 -49048.6051 -26916.7552 311.5113 493.4662 497.2998 308682.8596 12.8822 13.2662 PRESSURE: 46541500 -403.035 -181.041 493.984 -181.041 335.918 -272.25 493.984 -272.25 -408.235 GPRESSURE: 46541500 -458.289 105.857 514.161 -176.087 348.778 -380.364 303.381 -125.507 -332.009 PRESSAVG: 46541500 -15.1361 110.784 62.7599 110.784 79.7055 -22.8074 62.7599 -22.8074 8.88959 GPRESSAVG: 46541500 -14.2987 113.779 60.4822 109.109 77.7735 -23.9308 63.5859 -23.2219 9.64708 TIMING: 46541500 CPU: 34537.5, 0.00844446/step Wall: 34537.5, 0.00844446/step, 8.11254 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46541500 1810.3091 10387.1639 6803.6774 70.5667 -67649.0852 -691.1382 0.0000 0.0000 22110.4415 -27158.0647 312.5021 -49268.5062 -26978.4222 312.0936 -158.4506 -147.1734 311325.5048 24.4863 24.3740 PRESSURE: 46542000 98.3256 496.26 247.342 496.26 -123.764 -50.1965 247.342 -50.1965 114.077 GPRESSURE: 46542000 144.327 448.884 175.02 466.994 -90.8891 -52.9786 309.746 -76.9266 84.2179 PRESSAVG: 46542000 -56.2349 -11.355 10.1752 -11.355 76.0662 -27.8901 10.1752 -27.8901 -7.43163 GPRESSAVG: 46542000 -56.0338 -13.5536 10.5645 -10.5246 77.0533 -28.8873 9.81732 -26.7918 -7.63026 TIMING: 46542000 CPU: 34541.8, 0.00849486/step Wall: 34541.8, 0.00849486/step, 8.15979 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46542000 1877.8813 10338.7704 6848.1203 83.4723 -67574.5876 -730.7622 0.0000 0.0000 22123.2665 -27033.8390 312.6833 -49157.1055 -26847.9536 311.4569 29.5463 45.8852 311368.6112 4.1332 4.4631 LDB: ============= START OF LOAD BALANCING ============== 34546.3 LDB: ============== END OF LOAD BALANCING =============== 34546.3 LDB: =============== DONE WITH MIGRATION ================ 34546.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34546.6 LDB: Largest compute 1480 load 0.044498 is 14.8% of average load 0.300298 LDB: Average compute 0.010249 is 3.4% of average load 0.300298 LDB: TIME 34546.6 LOAD: AVG 0.300298 MAX 0.323018 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34546.6 LOAD: AVG 0.300298 MAX 0.323018 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34546.6 LOAD: AVG 0.300298 MAX 0.316662 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34546.6 LDB: =============== DONE WITH MIGRATION ================ 34546.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46542500 -854.627 -6.95609 -99.1085 -6.95609 -40.5683 -391.347 -99.1085 -391.347 152.514 GPRESSURE: 46542500 -921.558 149.295 -57.2526 61.7158 19.128 -336.096 -153.662 -385.18 217.084 PRESSAVG: 46542500 -67.913 -0.382175 6.28971 -0.382175 44.3816 1.86994 6.28971 1.86994 -26.8009 GPRESSAVG: 46542500 -66.0642 -0.0716386 6.73102 1.39155 46.4157 3.28539 8.04324 0.933314 -26.6616 TIMING: 46542500 CPU: 34546, 0.00846051/step Wall: 34546, 0.00846051/step, 8.12561 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46542500 1894.2457 10260.3057 6833.8182 85.5642 -67526.0612 -827.2091 0.0000 0.0000 21928.5376 -27350.7989 309.9311 -49279.3365 -27182.2220 311.2827 -247.5602 -228.4490 311925.0846 -16.7774 -15.4367 PRESSURE: 46543000 -283.267 -332.335 150.79 -332.335 -645.02 -82.4177 150.79 -82.4177 -293.312 GPRESSURE: 46543000 -266.223 -67.0908 242.647 -301.228 -515.2 -91.7365 221.424 -33.5778 -361.852 PRESSAVG: 46543000 -0.00616742 16.325 -30.6512 16.325 -3.49567 14.2108 -30.6512 14.2108 30.7043 GPRESSAVG: 46543000 -1.46318 17.2498 -29.0334 14.5037 -3.53819 13.1418 -31.5488 16.3275 29.0261 TIMING: 46543000 CPU: 34550.2, 0.00843184/step Wall: 34550.2, 0.00843184/step, 8.09691 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46543000 1849.4031 10288.8649 6861.2700 90.4419 -68035.5470 -457.1367 0.0000 0.0000 21949.7468 -27452.9571 310.2309 -49402.7039 -27283.8049 309.3945 -407.1995 -381.0919 310981.9962 9.0675 8.0082 PRESSURE: 46543500 -33.2532 -337.481 -78.6287 -337.481 368.527 78.5135 -78.6287 78.5135 276.607 GPRESSURE: 46543500 -2.5076 -325.857 -122.868 -332.871 362.264 192.798 -95.2111 37.9761 293.183 PRESSAVG: 46543500 -4.31533 11.8329 60.1752 11.8329 -15.3256 27.8022 60.1752 27.8022 4.44533 GPRESSAVG: 46543500 -4.73535 8.36959 58.877 12.2173 -17.0067 26.8299 60.7658 25.8841 6.93242 TIMING: 46543500 CPU: 34554.5, 0.00843677/step Wall: 34554.5, 0.00843677/step, 8.10047 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46543500 1863.1833 10296.9474 6883.1691 89.3717 -68135.0412 -351.9169 0.0000 0.0000 21808.0111 -27546.2754 308.2276 -49354.2866 -27381.9291 310.0758 203.9602 217.6465 311016.3029 -5.0652 -4.9366 LDB: ============= START OF LOAD BALANCING ============== 34559.8 LDB: ============== END OF LOAD BALANCING =============== 34559.8 LDB: =============== DONE WITH MIGRATION ================ 34559.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34560.1 LDB: Largest compute 1400 load 0.041378 is 13.8% of average load 0.300709 LDB: Average compute 0.010250 is 3.4% of average load 0.300709 LDB: TIME 34560.1 LOAD: AVG 0.300709 MAX 0.325769 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34560.1 LOAD: AVG 0.300709 MAX 0.325769 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34560.1 LOAD: AVG 0.300709 MAX 0.317069 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34560.1 LDB: =============== DONE WITH MIGRATION ================ 34560.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46544000 -133.533 148.613 201.485 148.613 589.087 264.111 201.485 264.111 -214.061 GPRESSURE: 46544000 -138.861 42.9058 327.882 127.837 660.134 169.041 232.914 272.669 -183.726 PRESSAVG: 46544000 33.1573 -21.2772 11.0911 -21.2772 37.0644 11.7679 11.0911 11.7679 22.0178 GPRESSAVG: 46544000 32.8075 -22.0484 12.6478 -19.9661 36.3632 12.3373 12.126 13.0321 21.7763 TIMING: 46544000 CPU: 34558.7, 0.00841157/step Wall: 34558.7, 0.00841157/step, 8.0751 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46544000 1865.0224 10387.2739 6867.8955 90.3260 -67929.7590 -624.0476 0.0000 0.0000 21817.5915 -27525.6974 308.3630 -49343.2889 -27357.6806 309.1772 80.4977 112.5156 310978.0653 30.7465 30.3157 PRESSURE: 46544500 -428.798 -376.723 -8.10207 -376.723 -223.216 102.017 -8.10207 102.017 111.532 GPRESSURE: 46544500 -464.584 -397.439 -158.141 -405.081 -41.6526 246.271 141.441 123.515 47.2774 PRESSAVG: 46544500 74.324 20.7346 16.1757 20.7346 -43.8389 66.5865 16.1757 66.5865 15.4192 GPRESSAVG: 46544500 77.2884 20.8398 15.6449 20.3283 -45.085 66.9871 15.2514 63.9772 15.4536 TIMING: 46544500 CPU: 34562.9, 0.00841823/step Wall: 34562.9, 0.00841823/step, 8.08034 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46544500 1875.3935 10322.9569 6832.6929 75.2081 -68037.8037 -612.8081 0.0000 0.0000 21820.1990 -27724.1614 308.3999 -49544.3604 -27558.8762 308.8961 -180.1608 -152.9864 309227.2074 15.3014 15.8857 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 -537.287 -190.091 168.896 -190.091 254.578 13.2277 168.896 13.2277 -441.904 GPRESSURE: 46545000 -412.35 -159.929 322.905 -250.229 194.077 23.1151 39.0449 -93.2246 -406.365 PRESSAVG: 46545000 48.4244 -13.8078 -26.215 -13.8078 29.1571 60.9976 -26.215 60.9976 -46.9905 GPRESSAVG: 46545000 49.1133 -12.2745 -28.1435 -13.4919 29.3269 59.11 -25.498 60.6252 -47.0191 TIMING: 46545000 CPU: 34567.1, 0.00849208/step Wall: 34567.1, 0.00849208/step, 8.15004 hours remaining, 3875.238281 MB of memory 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 1877.5773 10334.0486 6785.3932 82.1109 -68019.3644 -460.3800 0.0000 0.0000 21955.0900 -27445.5244 310.3064 -49400.6144 -27279.1425 310.1851 -241.5376 -208.2126 310711.7506 10.1970 10.4737 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46545000 PRESSURE: 46545500 -151.266 -119.64 86.364 -119.64 -203.334 -95.2235 86.364 -95.2235 107.929 GPRESSURE: 46545500 -85.4074 -97.9277 88.604 -166.775 -158.156 -149.404 282.723 23.4668 25.605 PRESSAVG: 46545500 42.1205 13.0461 23.3346 13.0461 17.3772 79.7645 23.3346 79.7645 16.5066 GPRESSAVG: 46545500 42.1106 13.6516 24.5817 13.5133 20.3264 78.2548 21.652 80.9833 16.0036 TIMING: 46545500 CPU: 34571.3, 0.00845426/step Wall: 34571.3, 0.00845426/step, 8.11257 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46545500 1917.1884 10311.3953 6861.7365 71.6172 -67888.4189 -600.4425 0.0000 0.0000 21777.1036 -27549.8204 307.7908 -49326.9239 -27380.3593 309.2309 -82.2237 -72.6529 311277.7935 25.3348 26.1468 LDB: ============= START OF LOAD BALANCING ============== 34573.3 LDB: ============== END OF LOAD BALANCING =============== 34573.3 LDB: =============== DONE WITH MIGRATION ================ 34573.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34573.7 LDB: Largest compute 130 load 0.045248 is 15.1% of average load 0.300396 LDB: Average compute 0.010219 is 3.4% of average load 0.300396 LDB: TIME 34573.7 LOAD: AVG 0.300396 MAX 0.328448 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34573.7 LOAD: AVG 0.300396 MAX 0.328448 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34573.7 LOAD: AVG 0.300396 MAX 0.316681 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34573.7 LDB: =============== DONE WITH MIGRATION ================ 34573.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46546000 -14.4852 51.2378 -434.861 51.2378 476.604 32.258 -434.861 32.258 -214.898 GPRESSURE: 46546000 -15.4117 64.173 -370.314 98.9534 421.303 74.0841 -495.292 -82.4122 -105.773 PRESSAVG: 46546000 -73.0159 -3.18251 -37.1141 -3.18251 1.37646 14.7333 -37.1141 14.7333 -17.2829 GPRESSAVG: 46546000 -72.0618 -3.11555 -36.2844 -3.27207 -0.247766 15.8321 -34.7509 14.0329 -14.7112 TIMING: 46546000 CPU: 34575.6, 0.00846135/step Wall: 34575.6, 0.00846134/step, 8.11819 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46546000 1869.1415 10236.6094 6798.0190 79.4348 -68232.7016 -408.4026 0.0000 0.0000 21787.7832 -27870.1164 307.9417 -49657.8996 -27691.1760 308.3268 82.4069 100.0393 310806.8788 -29.6408 -29.0069 PRESSURE: 46546500 389.059 63.7376 88.8717 63.7376 320.44 52.2353 88.8717 52.2353 131.441 GPRESSURE: 46546500 426.786 77.2905 37.8054 -33.0222 246.622 166.421 82.2903 -4.9926 183.332 PRESSAVG: 46546500 -20.9978 -17.4834 -20.288 -17.4834 -15.8915 -24.8947 -20.288 -24.8947 0.630629 GPRESSAVG: 46546500 -20.9147 -15.6853 -21.3631 -16.6496 -15.1464 -23.9362 -18.9235 -25.3502 -1.11608 TIMING: 46546500 CPU: 34579.8, 0.008373/step Wall: 34579.8, 0.00837301/step, 8.03227 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46546500 1823.6330 10265.1479 6772.1777 69.2909 -67909.3521 -591.1886 0.0000 0.0000 21948.4778 -27621.8135 310.2129 -49570.2913 -27444.3724 308.3020 280.3132 285.5798 311382.7087 -12.0862 -12.3924 PRESSURE: 46547000 101.444 -147.021 246.162 -147.021 -224.367 369.137 246.162 369.137 -135.11 GPRESSURE: 46547000 -76.8107 -16.2605 172.545 -253.207 -42.5953 229.847 261.564 253.728 -125.306 PRESSAVG: 46547000 -36.3198 32.04 23.6638 32.04 0.788223 -2.68882 23.6638 -2.68882 4.49245 GPRESSAVG: 46547000 -35.4299 31.6756 24.5247 31.6794 -0.0175148 -3.30114 22.4248 -2.25324 4.41855 TIMING: 46547000 CPU: 34584, 0.00839403/step Wall: 34584, 0.00839403/step, 8.05128 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46547000 1862.1982 10346.8095 6859.7009 80.7603 -68246.4952 -465.7988 0.0000 0.0000 21942.1842 -27620.6410 310.1240 -49562.8251 -27452.6049 309.3812 -86.0109 -81.5706 310951.2589 -10.3464 -10.3429 LDB: ============= START OF LOAD BALANCING ============== 34586.8 LDB: ============== END OF LOAD BALANCING =============== 34586.8 LDB: =============== DONE WITH MIGRATION ================ 34586.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34587.1 LDB: Largest compute 2970 load 0.040689 is 13.6% of average load 0.300212 LDB: Average compute 0.010230 is 3.4% of average load 0.300212 LDB: TIME 34587.1 LOAD: AVG 0.300212 MAX 0.325552 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34587.1 LOAD: AVG 0.300212 MAX 0.325552 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34587.1 LOAD: AVG 0.300212 MAX 0.316358 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34587.1 LDB: =============== DONE WITH MIGRATION ================ 34587.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46547500 -296.481 -267.201 109.502 -267.201 307.932 284.452 109.502 284.452 -1003.01 GPRESSURE: 46547500 -183.191 -378.556 57.905 -276.855 228.22 218.405 -37.1654 265.684 -953.125 PRESSAVG: 46547500 -56.2647 21.4593 -39.2129 21.4593 10.6513 39.8376 -39.2129 39.8376 -6.96552 GPRESSAVG: 46547500 -53.6709 19.4253 -41.4154 19.772 9.911 41.7436 -40.3647 39.8727 -6.29589 TIMING: 46547500 CPU: 34588.2, 0.00848871/step Wall: 34588.2, 0.00848871/step, 8.14091 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46547500 1888.1256 10389.6439 6848.1429 86.0153 -68123.6728 -466.7867 0.0000 0.0000 21927.3324 -27451.1993 309.9141 -49378.5317 -27275.4651 308.7451 -330.5208 -302.6986 311024.0632 -17.5263 -16.6853 PRESSURE: 46548000 -348.645 -8.03601 -250.088 -8.03601 -20.5953 -577.796 -250.088 -577.796 -601.867 GPRESSURE: 46548000 -329.103 -76.2469 -247.425 39.8823 -155.98 -457.886 -213.329 -516.006 -423.944 PRESSAVG: 46548000 -22.8248 13.2174 -41.5656 13.2174 26.9633 40.8397 -41.5656 40.8397 3.29878 GPRESSAVG: 46548000 -22.6551 12.4419 -40.6836 9.31655 28.0008 39.1796 -40.0397 42.0785 1.52153 TIMING: 46548000 CPU: 34592.4, 0.00841673/step Wall: 34592.4, 0.00841673/step, 8.07071 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46548000 1884.0474 10285.3679 6881.1863 95.6655 -67787.6401 -638.2284 0.0000 0.0000 21847.5286 -27432.0728 308.7862 -49279.6014 -27257.6775 309.4063 -323.7023 -303.0091 312261.0022 2.4791 2.2891 PRESSURE: 46548500 450.092 -268.362 53.7893 -268.362 -255.142 157.513 53.7893 157.513 127.88 GPRESSURE: 46548500 568.129 -247.259 213.382 -37.6537 -361.431 226.29 -87.7438 -62.0059 142.05 PRESSAVG: 46548500 -79.9899 8.28559 -8.32807 8.28559 58.2278 -7.1931 -8.32807 -7.1931 -9.5673 GPRESSAVG: 46548500 -81.3769 7.82579 -7.90367 10.6267 57.8245 -5.70848 -6.7697 -6.91835 -7.4228 TIMING: 46548500 CPU: 34596.7, 0.00846826/step Wall: 34596.7, 0.00846826/step, 8.11894 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46548500 1912.0089 10194.2810 6837.4565 93.2052 -67752.7052 -692.9804 0.0000 0.0000 21774.3097 -27634.4242 307.7513 -49408.7340 -27467.6896 308.4860 107.6099 116.2494 311436.6124 -10.4431 -10.3251 LDB: ============= START OF LOAD BALANCING ============== 34600.3 LDB: ============== END OF LOAD BALANCING =============== 34600.3 LDB: =============== DONE WITH MIGRATION ================ 34600.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34600.7 LDB: Largest compute 1114 load 0.040892 is 13.6% of average load 0.299634 LDB: Average compute 0.010252 is 3.4% of average load 0.299634 LDB: TIME 34600.7 LOAD: AVG 0.299634 MAX 0.321129 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34600.7 LOAD: AVG 0.299634 MAX 0.321129 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34600.7 LOAD: AVG 0.299634 MAX 0.315823 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34600.7 LDB: =============== DONE WITH MIGRATION ================ 34600.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46549000 123.026 -286.357 12.5062 -286.357 184.917 -148.824 12.5062 -148.824 125.293 GPRESSURE: 46549000 64.9318 -190.616 87.5179 -178.429 122.884 7.79209 -48.695 -75.8035 199.812 PRESSAVG: 46549000 -10.9236 48.8136 -19.7273 48.8136 -23.1863 -4.22425 -19.7273 -4.22425 4.01123 GPRESSAVG: 46549000 -11.2342 49.666 -19.9248 49.8876 -21.3936 -3.39066 -20.4248 -4.7571 2.23097 TIMING: 46549000 CPU: 34600.9, 0.00845922/step Wall: 34600.9, 0.00845922/step, 8.10911 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46549000 1830.9540 10434.1283 6859.9504 85.3920 -67612.3600 -865.1161 0.0000 0.0000 21943.3384 -27323.7129 310.1403 -49267.0512 -27141.6018 309.3991 144.4122 129.2094 311137.0562 -10.0329 -10.1322 PRESSURE: 46549500 381.161 111.589 -282.564 111.589 66.1646 0.853202 -282.564 0.853202 -529.568 GPRESSURE: 46549500 438.76 -23.8176 -340.499 327.479 21.7304 338.99 -14.8509 34.4428 -398.752 PRESSAVG: 46549500 -8.12389 27.9313 -5.01322 27.9313 20.2083 -78.2225 -5.01322 -78.2225 -0.828511 GPRESSAVG: 46549500 -6.36472 25.5407 -6.68368 27.5392 19.1239 -77.7052 -4.56188 -78.0648 -1.31545 TIMING: 46549500 CPU: 34605.1, 0.00843109/step Wall: 34605.1, 0.00843109/step, 8.08097 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46549500 1906.9897 10231.5378 6854.7762 89.7090 -67746.9823 -738.8450 0.0000 0.0000 21879.8945 -27522.9202 309.2436 -49402.8147 -27354.9559 311.0472 -27.4141 20.5795 311113.1525 3.7520 3.8146 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 -467.271 123.906 120.161 123.906 -389.374 190.523 120.161 190.523 15.8478 GPRESSURE: 46550000 -354.647 -0.87716 268.167 279.586 -453.435 107.163 106.893 91.6211 24.8624 PRESSAVG: 46550000 -35.0901 -11.6197 -36.1403 -11.6197 10.1878 -4.63515 -36.1403 -4.63515 -30.7441 GPRESSAVG: 46550000 -35.8643 -10.6184 -35.1535 -11.9368 10.8432 -6.46565 -37.7141 -6.6984 -28.581 TIMING: 46550000 CPU: 34609.4, 0.00853572/step Wall: 34609.4, 0.00853572/step, 8.18006 hours remaining, 3875.238281 MB of memory 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 1896.7860 10354.4657 6860.4490 88.9121 -67866.7181 -584.7561 0.0000 0.0000 21794.9038 -27455.9577 308.0424 -49250.8615 -27284.4226 309.1502 -280.2655 -261.0730 311478.2231 -18.5488 -17.8674 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46550000 LDB: ============= START OF LOAD BALANCING ============== 34613.8 LDB: ============== END OF LOAD BALANCING =============== 34613.8 LDB: =============== DONE WITH MIGRATION ================ 34613.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34614.2 LDB: Largest compute 87 load 0.042698 is 14.2% of average load 0.300516 LDB: Average compute 0.010268 is 3.4% of average load 0.300516 LDB: TIME 34614.2 LOAD: AVG 0.300516 MAX 0.32035 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34614.2 LOAD: AVG 0.300516 MAX 0.32035 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34614.2 LOAD: AVG 0.300516 MAX 0.316776 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34614.2 LDB: =============== DONE WITH MIGRATION ================ 34614.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46550500 -543.416 115.971 -48.5543 115.971 15.4223 157.464 -48.5543 157.464 -637.233 GPRESSURE: 46550500 -528.564 90.1839 -45.342 -38.6756 58.123 203.259 -170.124 55.6538 -617.461 PRESSAVG: 46550500 -64.5278 -10.8115 29.5591 -10.8115 94.7858 29.8753 29.5591 29.8753 12.4574 GPRESSAVG: 46550500 -62.2348 -9.1563 29.949 -12.697 93.0829 29.9523 29.6551 30.2197 13.9316 TIMING: 46550500 CPU: 34613.6, 0.00843122/step Wall: 34613.6, 0.00843122/step, 8.07875 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46550500 1868.8031 10435.8093 6831.1623 84.8630 -67440.0652 -887.6823 0.0000 0.0000 22017.9261 -27089.1837 311.1945 -49107.1097 -26922.7141 310.8270 -388.4090 -362.6338 311505.3227 14.2385 14.9266 PRESSURE: 46551000 330.641 -181.638 39.2003 -181.638 174.484 -347.673 39.2003 -347.673 244.68 GPRESSURE: 46551000 274.07 -63.4385 190.726 -204.866 287.198 -277.063 109.63 -251.984 280.543 PRESSAVG: 46551000 -45.8102 -53.8256 51.2478 -53.8256 81.5791 7.71592 51.2478 7.71592 -5.9556 GPRESSAVG: 46551000 -46.638 -54.3585 52.4975 -52.7587 83.0913 6.59287 50.4136 5.28082 -7.32117 TIMING: 46551000 CPU: 34617.8, 0.00844438/step Wall: 34617.8, 0.00844438/step, 8.09018 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46551000 1894.4267 10195.4456 6849.0913 90.6589 -68127.2616 -422.1626 0.0000 0.0000 22180.7408 -27339.0608 313.4957 -49519.8016 -27159.4008 311.1938 249.9352 280.6036 310579.6099 9.9378 9.7107 PRESSURE: 46551500 84.1488 -158.49 499.016 -158.49 115.723 -177.097 499.016 -177.097 -44.468 GPRESSURE: 46551500 -17.0459 -56.839 356.04 -153.283 43.0989 -199.541 395.109 -351.707 140.591 PRESSAVG: 46551500 -80.4627 28.9584 22.9157 28.9584 105.512 75.6901 22.9157 75.6901 -30.5458 GPRESSAVG: 46551500 -80.0176 32.2522 20.7372 28.2848 105.698 75.9424 21.9439 75.3243 -31.6836 TIMING: 46551500 CPU: 34622, 0.00848518/step Wall: 34622, 0.00848518/step, 8.12809 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46551500 1858.8835 10356.9658 6861.9985 92.2569 -67746.4276 -710.1949 0.0000 0.0000 21972.7857 -27313.7319 310.5565 -49286.5177 -27135.3586 310.4061 51.8013 55.5478 309421.7819 -1.8323 -2.0011 LDB: ============= START OF LOAD BALANCING ============== 34627.4 LDB: ============== END OF LOAD BALANCING =============== 34627.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 34627.4 LDB: ============= START OF LOAD BALANCING ============== 34627.8 LDB: Largest compute 103 load 0.042740 is 14.2% of average load 0.301161 LDB: Average compute 0.010265 is 3.4% of average load 0.301161 LDB: TIME 34627.8 LOAD: AVG 0.301161 MAX 0.339874 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34627.8 LOAD: AVG 0.301161 MAX 0.339874 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34627.8 LOAD: AVG 0.301161 MAX 0.317694 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34627.8 LDB: =============== DONE WITH MIGRATION ================ 34627.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46552000 109.603 52.143 -31.8326 52.143 -688.363 139.138 -31.8326 139.138 -105.63 GPRESSURE: 46552000 50.2483 157.029 -24.1653 -22.3611 -567.956 151.973 92.3043 147.178 -129.624 PRESSAVG: 46552000 -14.7008 31.8505 18.4291 31.8505 47.7805 55.8687 18.4291 55.8687 9.44236 GPRESSAVG: 46552000 -14.583 31.4944 17.7129 32.9321 45.2013 55.1989 19.9155 55.6583 10.1896 TIMING: 46552000 CPU: 34626.3, 0.00855201/step Wall: 34626.3, 0.00855201/step, 8.19093 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46552000 1836.6086 10291.9113 6850.0050 90.0995 -67638.1286 -747.5606 0.0000 0.0000 21943.7882 -27373.2766 310.1467 -49317.0648 -27198.5659 310.8781 -228.1301 -215.7773 310933.3435 14.1740 13.6026 PRESSURE: 46552500 -45.515 -144.808 96.4584 -144.808 313.016 379.603 96.4584 379.603 130.408 GPRESSURE: 46552500 -89.4391 -137.435 75.9557 -38.1933 245.909 275.905 -144.365 315.174 263.917 PRESSAVG: 46552500 -102.555 88.3845 48.5658 88.3845 63.4953 60.1121 48.5658 60.1121 -11.5229 GPRESSAVG: 46552500 -103.661 86.7697 48.634 88.0679 63.0393 62.1804 46.2178 58.7544 -10.9546 TIMING: 46552500 CPU: 34630.5, 0.00842635/step Wall: 34630.5, 0.00842635/step, 8.0694 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46552500 1890.2187 10341.7991 6845.1882 91.7270 -68225.5572 -443.9791 0.0000 0.0000 22100.0202 -27400.5830 312.3548 -49500.6033 -27227.3645 310.1625 132.6363 140.1288 309981.1274 -16.8609 -17.1919 PRESSURE: 46553000 -172.085 -242.162 104.687 -242.162 -249.761 -129.838 104.687 -129.838 483.298 GPRESSURE: 46553000 -138.016 -295.643 96.17 -234.803 -74.0841 -173.119 14.5413 -297.114 390.447 PRESSAVG: 46553000 -24.0967 -11.6016 -32.5991 -11.6016 68.5104 58.6244 -32.5991 58.6244 -27.0596 GPRESSAVG: 46553000 -23.8955 -11.685 -33.6545 -10.378 67.9826 58.6838 -31.1902 59.8764 -28.0473 TIMING: 46553000 CPU: 34634.7, 0.00838263/step Wall: 34634.7, 0.00838263/step, 8.02637 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46553000 1869.1327 10358.4121 6807.8837 75.0463 -67851.3066 -445.3434 0.0000 0.0000 22050.1043 -27136.0708 311.6493 -49186.1752 -26970.2602 310.0635 20.4840 59.4487 311946.2432 5.7847 5.3466 PRESSURE: 46553500 83.0887 -70.0325 -81.3271 -70.0325 226.964 282.587 -81.3271 282.587 373.08 GPRESSURE: 46553500 249.992 -180.855 61.934 -4.35525 156.73 298.13 -132.068 301.31 345.536 PRESSAVG: 46553500 -1.83872 -11.8879 35.9461 -11.8879 -48.8597 4.26519 35.9461 4.26519 -2.72223 GPRESSAVG: 46553500 -3.31064 -10.4114 37.3188 -12.6774 -48.1243 4.84928 35.9913 3.4367 -2.97933 TIMING: 46553500 CPU: 34638.9, 0.0083576/step Wall: 34638.9, 0.0083576/step, 8.00124 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46553500 1847.8338 10356.3119 6889.2714 74.3991 -67582.9871 -794.4160 0.0000 0.0000 21987.7854 -27221.8015 310.7685 -49209.5870 -27048.4467 311.0778 227.7110 250.7528 311881.1529 -17.8069 -18.1381 LDB: ============= START OF LOAD BALANCING ============== 34640.9 LDB: ============== END OF LOAD BALANCING =============== 34640.9 LDB: =============== DONE WITH MIGRATION ================ 34640.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34641.2 LDB: Largest compute 103 load 0.042846 is 14.2% of average load 0.300851 LDB: Average compute 0.010252 is 3.4% of average load 0.300851 LDB: TIME 34641.2 LOAD: AVG 0.300851 MAX 0.320989 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34641.2 LOAD: AVG 0.300851 MAX 0.320989 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34641.2 LOAD: AVG 0.300851 MAX 0.316915 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34641.2 LDB: =============== DONE WITH MIGRATION ================ 34641.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46554000 207.955 -109.929 -243.607 -109.929 240.765 -201.659 -243.607 -201.659 -573.88 GPRESSURE: 46554000 139.855 -158.303 -278.194 -239.914 141.232 -146.876 -134.355 -172.217 -441.723 PRESSAVG: 46554000 15.3803 65.5602 -10.6439 65.5602 32.2694 30.4332 -10.6439 30.4332 5.7241 GPRESSAVG: 46554000 15.639 64.245 -11.5788 64.6056 31.9396 30.9378 -7.55934 30.339 6.2534 TIMING: 46554000 CPU: 34643.1, 0.00839775/step Wall: 34643.1, 0.00839775/step, 8.03851 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46554000 1898.3380 10366.6682 6845.8426 92.7673 -67827.9794 -621.7088 0.0000 0.0000 21803.8243 -27442.2478 308.1684 -49246.0721 -27276.9455 310.3369 -41.7198 -53.5455 310255.4351 17.7912 17.9440 PRESSURE: 46554500 643.522 -375.211 374.588 -375.211 559.751 281.802 374.588 281.802 -337.327 GPRESSURE: 46554500 706.184 -578.204 299.63 -395.111 451.965 378.285 467.72 240.12 -248.347 PRESSAVG: 46554500 -8.78531 4.89063 27.1459 4.89063 -9.47248 39.8547 27.1459 39.8547 7.29679 GPRESSAVG: 46554500 -6.1995 6.79983 28.592 6.03844 -8.45886 38.8148 27.5931 39.4593 5.76945 TIMING: 46554500 CPU: 34647.3, 0.00840405/step Wall: 34647.3, 0.00840405/step, 8.04338 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46554500 1890.5581 10366.9210 6805.9232 82.8285 -67810.1580 -404.9792 0.0000 0.0000 21896.9206 -27171.9859 309.4842 -49068.9065 -27003.3628 311.2669 288.6485 303.2673 311563.9251 -3.6537 -2.9630 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 464.33 -254.705 101.293 -254.705 -433.005 188.828 101.293 188.828 -265.759 GPRESSURE: 46555000 425.978 -125.814 79.3581 81.6323 -405.694 65.071 40.9404 146.668 -177.769 PRESSAVG: 46555000 -35.931 3.73479 -5.83646 3.73479 79.734 -10.8911 -5.83646 -10.8911 -14.3782 GPRESSAVG: 46555000 -35.6769 5.96852 -8.03122 4.09214 79.1785 -10.5019 -5.45978 -11.0552 -12.9806 TIMING: 46555000 CPU: 34651.5, 0.00842245/step Wall: 34651.5, 0.00842245/step, 8.05982 hours remaining, 3875.238281 MB of memory 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 1935.1701 10352.9536 6865.5668 77.2753 -67822.4769 -628.5527 0.0000 0.0000 22076.3242 -27143.7396 312.0199 -49220.0638 -26973.6423 312.1863 -78.1448 -52.4951 309431.6090 9.8082 10.1737 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46555000 LDB: ============= START OF LOAD BALANCING ============== 34654.3 LDB: ============== END OF LOAD BALANCING =============== 34654.3 LDB: =============== DONE WITH MIGRATION ================ 34654.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34654.7 LDB: Largest compute 1282 load 0.043482 is 14.4% of average load 0.300944 LDB: Average compute 0.010247 is 3.4% of average load 0.300944 LDB: TIME 34654.7 LOAD: AVG 0.300944 MAX 0.328375 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34654.7 LOAD: AVG 0.300944 MAX 0.328375 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34654.7 LOAD: AVG 0.300944 MAX 0.317339 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34654.7 LDB: =============== DONE WITH MIGRATION ================ 34654.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46555500 -276.598 137.838 190.94 137.838 -413.857 -184.989 190.94 -184.989 -294.647 GPRESSURE: 46555500 -357.373 89.5882 164.776 -48.1705 -324.737 -194.311 209.446 -184.249 -198.44 PRESSAVG: 46555500 -22.0459 63.1684 13.6967 63.1684 13.3322 65.6214 13.6967 65.6214 -9.73023 GPRESSAVG: 46555500 -23.1748 62.1196 17.7796 62.5458 11.2008 65.753 14.3992 64.3224 -11.3075 TIMING: 46555500 CPU: 34655.7, 0.00846163/step Wall: 34655.7, 0.00846164/step, 8.09614 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46555500 1806.5066 10321.9319 6849.2165 97.0041 -67482.3697 -950.8727 0.0000 0.0000 22033.9676 -27324.6156 311.4212 -49358.5833 -27156.4211 311.0388 -328.3674 -293.5168 310903.6868 -6.1480 -7.7605 PRESSURE: 46556000 9.6336 60.7718 162.888 60.7718 56.0973 -18.6295 162.888 -18.6295 205.401 GPRESSURE: 46556000 87.5583 43.8358 57.6409 139.587 256.345 -118.272 244.675 -182.525 -5.37077 PRESSAVG: 46556000 22.0565 54.6102 -49.2719 54.6102 -17.2763 71.2892 -49.2719 71.2892 0.297339 GPRESSAVG: 46556000 22.5271 53.2726 -49.406 55.8586 -16.0784 70.1853 -45.4217 71.6866 -0.0126116 TIMING: 46556000 CPU: 34659.9, 0.00838647/step Wall: 34659.9, 0.00838647/step, 8.02306 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46556000 1864.4990 10507.1326 6809.0383 88.6197 -67491.1310 -703.5537 0.0000 0.0000 22087.4294 -26837.9657 312.1768 -48925.3950 -26667.7587 311.6223 90.3772 112.8441 310856.6454 1.6925 2.1454 PRESSURE: 46556500 120.53 126.006 -92.4463 126.006 -137.273 -153.619 -92.4463 -153.619 -108.89 GPRESSURE: 46556500 134.291 78.3742 -100.214 47.6758 -79.7838 -22.7025 -36.7715 -186.42 -66.2531 PRESSAVG: 46556500 -15.8628 100.287 -0.954363 100.287 -5.64306 -5.30303 -0.954363 -5.30303 -18.7299 GPRESSAVG: 46556500 -14.8751 102.1 -1.34622 99.0455 -5.7587 -4.41267 -3.4838 -3.36433 -18.5405 TIMING: 46556500 CPU: 34664.1, 0.00839535/step Wall: 34664.1, 0.00839535/step, 8.03039 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46556500 1889.1474 10354.7899 6844.6730 98.5040 -67758.0212 -614.3837 0.0000 0.0000 22134.1682 -27051.1223 312.8374 -49185.2905 -26868.3753 311.7776 -41.8775 -3.9153 310924.2892 -13.4119 -13.0581 LDB: ============= START OF LOAD BALANCING ============== 34667.8 LDB: ============== END OF LOAD BALANCING =============== 34667.8 LDB: =============== DONE WITH MIGRATION ================ 34667.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34668.1 LDB: Largest compute 1282 load 0.042803 is 14.2% of average load 0.301664 LDB: Average compute 0.010261 is 3.4% of average load 0.301664 LDB: TIME 34668.1 LOAD: AVG 0.301664 MAX 0.322917 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34668.1 LOAD: AVG 0.301664 MAX 0.322917 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34668.1 LOAD: AVG 0.301664 MAX 0.318237 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34668.1 LDB: =============== DONE WITH MIGRATION ================ 34668.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46557000 376.363 478.786 18.8862 478.786 326.922 232.817 18.8862 232.817 -388.729 GPRESSURE: 46557000 471.079 419.714 255.24 514.075 394.802 164.555 20.1352 491.742 -391.593 PRESSAVG: 46557000 -35.2323 18.2239 21.4984 18.2239 33.7923 -27.1415 21.4984 -27.1415 -2.62739 GPRESSAVG: 46557000 -34.2927 17.5103 21.4108 18.1116 34.9768 -27.2249 20.7933 -27.8956 -4.08679 TIMING: 46557000 CPU: 34668.3, 0.00841414/step Wall: 34668.3, 0.00841414/step, 8.04719 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46557000 1826.0390 10203.8455 6870.4003 69.9203 -67863.0716 -488.4091 0.0000 0.0000 22010.8415 -27370.4341 311.0944 -49381.2756 -27195.3867 311.3177 104.8522 158.0960 311197.1895 -1.3558 -1.1342 PRESSURE: 46557500 163.176 229.053 -23.9496 229.053 -354.898 104.887 -23.9496 104.887 422.435 GPRESSURE: 46557500 308.428 8.48311 122.959 500.029 -250.507 274.718 60.1862 76.72 245.859 PRESSAVG: 46557500 -53.587 -13.6912 49.2076 -13.6912 2.58048 42.8876 49.2076 42.8876 -1.56971 GPRESSAVG: 46557500 -55.5319 -15.1571 48.2319 -14.2721 3.47605 41.9844 49.0096 42.9549 -2.81198 TIMING: 46557500 CPU: 34672.5, 0.00838067/step Wall: 34672.5, 0.00838067/step, 8.01402 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46557500 1888.3668 10360.0203 6845.3737 80.7986 -67705.8353 -625.6925 0.0000 0.0000 22142.1435 -27014.8249 312.9501 -49156.9684 -26833.1558 310.8793 76.9044 101.2603 310035.1268 -17.5254 -18.2893 PRESSURE: 46558000 -173.845 -276.117 -57.4444 -276.117 -401.063 203.313 -57.4444 203.313 117.815 GPRESSURE: 46558000 -132.648 -251.723 -2.12101 -415.916 -354.471 66.0176 -19.1867 57.207 57.3589 PRESSAVG: 46558000 33.9309 8.81435 45.7122 8.81435 6.97319 -74.6781 45.7122 -74.6781 1.63503 GPRESSAVG: 46558000 33.7323 9.87641 45.476 8.69502 6.23369 -73.5328 46.1205 -75.362 1.36979 TIMING: 46558000 CPU: 34676.7, 0.00837012/step Wall: 34676.7, 0.00837013/step, 8.00277 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46558000 1908.1145 10366.2992 6831.1543 91.8077 -67669.2173 -759.4409 0.0000 0.0000 22097.0588 -27134.2238 312.3129 -49231.2825 -26963.1555 311.8532 -152.3643 -143.2532 310343.4584 14.1797 13.7786 LDB: ============= START OF LOAD BALANCING ============== 34681.2 LDB: ============== END OF LOAD BALANCING =============== 34681.2 LDB: =============== DONE WITH MIGRATION ================ 34681.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34681.5 LDB: Largest compute 103 load 0.044467 is 14.8% of average load 0.300070 LDB: Average compute 0.010248 is 3.4% of average load 0.300070 LDB: TIME 34681.5 LOAD: AVG 0.30007 MAX 0.324057 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34681.5 LOAD: AVG 0.30007 MAX 0.324057 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34681.5 LOAD: AVG 0.30007 MAX 0.316056 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34681.5 LDB: =============== DONE WITH MIGRATION ================ 34681.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46558500 -361.504 83.7273 275.725 83.7273 -195.584 -59.9967 275.725 -59.9967 -357.082 GPRESSURE: 46558500 -275.364 125.033 146.606 145.001 -80.6818 -251.576 383.173 -136.481 -454.477 PRESSAVG: 46558500 27.4454 3.53795 12.2025 3.53795 -0.906939 25.6782 12.2025 25.6782 33.9348 GPRESSAVG: 46558500 27.6442 3.27188 12.1244 3.98007 -1.16493 25.2635 12.7918 27.5193 35.4806 TIMING: 46558500 CPU: 34680.9, 0.00837326/step Wall: 34680.9, 0.00837326/step, 8.00461 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46558500 1850.8803 10320.5997 6860.8825 84.2887 -67542.5839 -697.7989 0.0000 0.0000 21960.0239 -27163.7078 310.3761 -49123.7317 -26986.4349 311.5613 -304.7231 -270.1741 311959.1303 20.1578 20.6533 PRESSURE: 46559000 185.228 -226.657 -153.176 -226.657 -229.351 19.1172 -153.176 19.1172 32.9414 GPRESSURE: 46559000 34.9559 -42.2565 -162.039 -334.886 13.3047 9.44485 -118.34 167.684 37.4074 PRESSAVG: 46559000 26.1241 21.6185 44.0344 21.6185 -14.2888 -7.29292 44.0344 -7.29292 7.87856 GPRESSAVG: 46559000 25.4307 20.9379 43.0746 21.5494 -15.0551 -6.03584 43.3174 -9.3365 6.82555 TIMING: 46559000 CPU: 34685.1, 0.00841636/step Wall: 34685.1, 0.00841636/step, 8.04464 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46559000 1888.3842 10383.1106 6815.1171 86.4450 -67826.8709 -482.8295 0.0000 0.0000 21985.9301 -27150.7135 310.7423 -49136.6436 -26981.3598 310.7632 -3.7275 28.5560 311575.3419 6.5713 5.7337 PRESSURE: 46559500 20.8615 -100.844 111.138 -100.844 -83.6772 46.1797 111.138 46.1797 -108.97 GPRESSURE: 46559500 -14.6858 -50.0503 40.3534 -193.265 -123.038 8.17997 132.255 120.919 -53.6035 PRESSAVG: 46559500 -13.9499 53.9133 -4.21591 53.9133 55.1748 -30.2543 -4.21591 -30.2543 -3.05489 GPRESSAVG: 46559500 -14.5394 53.9599 -5.87403 53.6146 56.3876 -29.1128 -4.61269 -31.5583 -1.67355 TIMING: 46559500 CPU: 34689.3, 0.00835714/step Wall: 34689.3, 0.00835714/step, 7.98687 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46559500 1885.1410 10353.9907 6871.0863 80.0079 -67727.4081 -713.9130 0.0000 0.0000 21929.4661 -27321.6290 309.9442 -49251.0951 -27150.7442 310.6755 -57.2617 -63.7759 312888.3690 12.7233 13.3916 LDB: ============= START OF LOAD BALANCING ============== 34694.6 LDB: ============== END OF LOAD BALANCING =============== 34694.6 LDB: =============== DONE WITH MIGRATION ================ 34694.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34695 LDB: Largest compute 103 load 0.041893 is 13.9% of average load 0.301484 LDB: Average compute 0.010233 is 3.4% of average load 0.301484 LDB: TIME 34695 LOAD: AVG 0.301484 MAX 0.323685 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34695 LOAD: AVG 0.301484 MAX 0.323685 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34695 LOAD: AVG 0.301484 MAX 0.317984 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34695 LDB: =============== DONE WITH MIGRATION ================ 34695 Info: useSync: 1 useProxySync: 0 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 -633.568 198.54 -79.3756 198.54 475.739 243.824 -79.3756 243.824 -135.992 GPRESSURE: 46560000 -583.683 -53.6189 -67.3108 91.1542 530.01 237.776 -163.27 233.325 -157.349 PRESSAVG: 46560000 -31.0085 -35.8745 -18.0631 -35.8745 50.1633 -25.9438 -18.0631 -25.9438 12.5781 GPRESSAVG: 46560000 -29.6479 -36.5781 -16.8722 -36.1004 50.8362 -25.3365 -19.7381 -25.6068 12.2298 TIMING: 46560000 CPU: 34693.5, 0.00850033/step Wall: 34693.5, 0.00850033/step, 8.12254 hours remaining, 3875.238281 MB of memory 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 1843.0979 10252.2784 6863.0766 76.1539 -67507.8983 -706.6582 0.0000 0.0000 22004.9114 -27175.0383 311.0106 -49179.9497 -26997.3635 310.8153 -97.9403 -70.3407 310803.6499 10.5776 11.1394 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46560000 PRESSURE: 46560500 82.706 -94.0735 -295.724 -94.0735 657.838 191.179 -295.724 191.179 -161.419 GPRESSURE: 46560500 68.2625 -29.1232 -336.598 98.8736 680.631 91.4572 -192.412 428.189 -116.759 PRESSAVG: 46560500 -78.0977 47.0368 40.0488 47.0368 13.7736 -7.62244 40.0488 -7.62244 -1.56075 GPRESSAVG: 46560500 -77.948 45.823 40.5451 47.4969 14.7306 -7.6951 39.5134 -5.45695 -1.91935 TIMING: 46560500 CPU: 34697.8, 0.00845058/step Wall: 34697.8, 0.00845057/step, 8.07382 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46560500 1853.7203 10334.2844 6830.0582 98.2334 -67853.2966 -649.2192 0.0000 0.0000 21894.4508 -27491.7688 309.4493 -49386.2196 -27313.7365 310.3353 193.0417 210.7115 311178.1743 -21.9616 -21.7122 PRESSURE: 46561000 -132.273 73.5325 228.308 73.5325 444.813 -126.994 228.308 -126.994 -544.59 GPRESSURE: 46561000 75.1603 193.795 92.4075 327.158 338.128 -14.8782 267.905 6.02985 -569.22 PRESSAVG: 46561000 -56.1562 -11.5886 98.3967 -11.5886 89.9957 34.6132 98.3967 34.6132 -6.07875 GPRESSAVG: 46561000 -57.3876 -11.756 99.0647 -12.3519 90.2264 34.826 99.1478 34.5478 -8.41907 TIMING: 46561000 CPU: 34702, 0.00846453/step Wall: 34702, 0.00846453/step, 8.08598 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46561000 1878.0884 10392.3345 6829.2296 80.4730 -67623.5473 -796.1115 0.0000 0.0000 21885.2726 -27354.2607 309.3196 -49239.5332 -27181.4106 309.2834 -77.3500 -51.9771 311642.3034 9.2536 8.1399 PRESSURE: 46561500 -106.31 365.769 -14.3147 365.769 740.341 107.12 -14.3147 107.12 -105.648 GPRESSURE: 46561500 -70.4418 485.865 48.4774 106.882 793.148 124.429 -296.172 -72.6752 -141.321 PRESSAVG: 46561500 -69.2095 -0.870352 4.39081 -0.870352 -2.38217 -21.5775 4.39081 -21.5775 -24.3857 GPRESSAVG: 46561500 -69.1382 -1.37518 4.06438 -1.00756 -3.67139 -22.8766 2.79155 -21.8958 -24.4279 TIMING: 46561500 CPU: 34706.2, 0.00844068/step Wall: 34706.2, 0.00844068/step, 8.06202 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46561500 1874.1966 10245.4979 6833.0782 79.0735 -67680.8884 -624.0435 0.0000 0.0000 22076.0387 -27197.0470 312.0158 -49273.0858 -27018.0012 309.8712 176.1275 193.7953 311910.3051 -31.9924 -32.4125 LDB: ============= START OF LOAD BALANCING ============== 34708.2 LDB: ============== END OF LOAD BALANCING =============== 34708.2 LDB: =============== DONE WITH MIGRATION ================ 34708.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34708.5 LDB: Largest compute 1282 load 0.043013 is 14.4% of average load 0.299141 LDB: Average compute 0.010202 is 3.4% of average load 0.299141 LDB: TIME 34708.5 LOAD: AVG 0.299141 MAX 0.32482 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34708.5 LOAD: AVG 0.299141 MAX 0.32482 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34708.5 LOAD: AVG 0.299141 MAX 0.315 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34708.5 LDB: =============== DONE WITH MIGRATION ================ 34708.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46562000 -916.031 -111.168 387.681 -111.168 -253.768 79.7416 387.681 79.7416 -567.725 GPRESSURE: 46562000 -830.04 -38.604 339.901 -142.924 -216.863 -84.2377 487.421 8.52879 -621.785 PRESSAVG: 46562000 -3.99287 48.7283 27.8696 48.7283 33.0964 -50.0026 27.8696 -50.0026 -5.25207 GPRESSAVG: 46562000 -3.8827 50.4896 28.0084 47.815 33.8307 -47.9439 30.4354 -48.5593 -4.68436 TIMING: 46562000 CPU: 34710.5, 0.00846936/step Wall: 34710.5, 0.00846936/step, 8.08824 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46562000 1943.0724 10245.7250 6862.5083 83.9822 -67588.2390 -804.9082 0.0000 0.0000 21940.1005 -27317.7589 310.0945 -49257.8594 -27148.3508 310.5413 -579.1748 -556.2292 312752.1722 7.9505 8.4212 PRESSURE: 46562500 404.866 31.6748 410.712 31.6748 307.467 517.213 410.712 517.213 178.048 GPRESSURE: 46562500 338.92 340.234 371.347 56.2765 389.593 399.614 377.803 318.069 206.538 PRESSAVG: 46562500 -51.3675 11.9383 76.0935 11.9383 1.8229 1.91993 76.0935 1.91993 -8.6399 GPRESSAVG: 46562500 -51.8736 14.8682 75.3885 11.7195 1.0263 1.07207 76.752 1.17799 -8.12702 TIMING: 46562500 CPU: 34714.7, 0.00846101/step Wall: 34714.7, 0.00846101/step, 8.07909 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46562500 1866.5728 10304.5126 6827.3580 71.4587 -67738.9282 -580.5346 0.0000 0.0000 22102.3499 -27147.2108 312.3877 -49249.5607 -26972.9187 310.5562 296.7938 311.6836 311773.0419 -19.3948 -19.6581 PRESSURE: 46563000 -97.2312 -212.713 23.0185 -212.713 191.102 -325.581 23.0185 -325.581 330.157 GPRESSURE: 46563000 -61.9697 82.7783 0.647564 -172.287 229.204 -313.672 189.198 -354.23 325.973 PRESSAVG: 46563000 -71.8515 48.7284 24.0652 48.7284 32.3733 -9.67034 24.0652 -9.67034 -1.67073 GPRESSAVG: 46563000 -71.5356 48.835 24.6708 50.439 32.7228 -9.80405 22.2256 -8.98609 -3.15275 TIMING: 46563000 CPU: 34718.9, 0.00841955/step Wall: 34718.9, 0.00841955/step, 8.03833 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46563000 1891.6855 10366.7161 6861.3210 82.7064 -67602.4828 -577.8664 0.0000 0.0000 22065.7947 -26912.1255 311.8711 -48977.9202 -26738.5871 310.8829 141.3426 164.4025 312110.2873 -13.7163 -13.9885 LDB: ============= START OF LOAD BALANCING ============== 34721.7 LDB: ============== END OF LOAD BALANCING =============== 34721.7 LDB: =============== DONE WITH MIGRATION ================ 34721.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34722 LDB: Largest compute 586 load 0.041682 is 13.9% of average load 0.298834 LDB: Average compute 0.010182 is 3.4% of average load 0.298834 LDB: TIME 34722.1 LOAD: AVG 0.298834 MAX 0.323637 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34722.1 LOAD: AVG 0.298834 MAX 0.323637 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34722.1 LOAD: AVG 0.298834 MAX 0.314914 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34722.1 LDB: =============== DONE WITH MIGRATION ================ 34722.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46563500 -271.871 201.802 -12.6327 201.802 3.6896 -256.958 -12.6327 -256.958 687.61 GPRESSURE: 46563500 -149.511 258.827 8.56259 278.877 15.1016 -282.193 77.8869 -376.14 581.527 PRESSAVG: 46563500 -41.6677 -17.6383 -8.52002 -17.6383 62.8343 -68.8832 -8.52002 -68.8832 -33.3852 GPRESSAVG: 46563500 -40.7886 -17.5378 -8.8518 -15.7115 64.4082 -68.9668 -7.71046 -68.3632 -32.543 TIMING: 46563500 CPU: 34723.1, 0.00841629/step Wall: 34723.1, 0.00841629/step, 8.03405 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46563500 1913.0398 10351.3186 6794.1749 87.6567 -67479.0362 -663.5711 0.0000 0.0000 21816.6254 -27179.7920 308.3494 -48996.4173 -27015.8547 310.8938 139.8095 149.0392 312608.7113 -4.0729 -2.9745 PRESSURE: 46564000 341.588 98.9349 -214.837 98.9349 -327.325 -101.1 -214.837 -101.1 109.326 GPRESSURE: 46564000 254.964 15.6007 -207.205 -122.485 -290.256 -202 -3.5961 -63.1345 170.737 PRESSAVG: 46564000 -1.1149 61.1191 41.6356 61.1191 53.8359 3.87445 41.6356 3.87445 -0.564358 GPRESSAVG: 46564000 -1.13425 61.7825 42.5696 58.2841 53.1942 3.33551 41.994 4.02672 -0.422901 TIMING: 46564000 CPU: 34727.3, 0.00839566/step Wall: 34727.3, 0.00839566/step, 8.01319 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46564000 1852.5117 10373.6378 6835.9118 77.6046 -68055.0236 -359.7564 0.0000 0.0000 22027.7790 -27247.3351 311.3338 -49275.1140 -27079.3576 311.0233 41.1961 45.1480 311231.7995 17.3856 17.2124 PRESSURE: 46564500 -435.106 -47.9395 -158.45 -47.9395 152.445 -304.007 -158.45 -304.007 175.3 GPRESSURE: 46564500 -402.714 77.5589 -163.154 -98.7127 153.318 -209.449 -128.036 -294.28 239.39 PRESSAVG: 46564500 -19.8605 68.0891 22.4967 68.0891 34.485 -70.1224 22.4967 -70.1224 14.2536 GPRESSAVG: 46564500 -20.9512 69.1946 23.0997 67.7801 32.9899 -72.2399 23.0276 -70.0593 13.8693 TIMING: 46564500 CPU: 34731.5, 0.0084583/step Wall: 34731.5, 0.0084583/step, 8.07181 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46564500 1889.6800 10367.7870 6875.7796 82.2138 -67695.4606 -555.9337 0.0000 0.0000 22089.3243 -26946.6097 312.2036 -49035.9340 -26768.0790 311.2911 -35.7871 -3.3353 312347.8765 9.6260 8.6360 LDB: ============= START OF LOAD BALANCING ============== 34735.2 LDB: ============== END OF LOAD BALANCING =============== 34735.2 LDB: =============== DONE WITH MIGRATION ================ 34735.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34735.5 LDB: Largest compute 2961 load 0.041691 is 13.9% of average load 0.299677 LDB: Average compute 0.010207 is 3.4% of average load 0.299677 LDB: TIME 34735.5 LOAD: AVG 0.299677 MAX 0.331083 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34735.5 LOAD: AVG 0.299677 MAX 0.331083 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34735.5 LOAD: AVG 0.299677 MAX 0.316029 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34735.5 LDB: =============== DONE WITH MIGRATION ================ 34735.5 Info: useSync: 1 useProxySync: 0 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 123.166 474.605 -24.1587 474.605 -261.225 -18.9613 -24.1587 -18.9613 -156.028 GPRESSURE: 46565000 40.9896 66.3181 -126.178 522.949 -122.571 -151.067 9.0291 -237.939 -107.906 PRESSAVG: 46565000 15.9706 30.784 34.242 30.784 -12.2987 -32.4507 34.242 -32.4507 -7.79143 GPRESSAVG: 46565000 15.6533 30.7703 34.1493 34.7933 -13.9318 -32.3762 36.8563 -32.1877 -8.46929 TIMING: 46565000 CPU: 34735.8, 0.00851014/step Wall: 34735.8, 0.00851014/step, 8.12009 hours remaining, 3875.238281 MB of memory 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 1867.9632 10329.0692 6799.7135 90.7556 -67744.4789 -594.5565 0.0000 0.0000 21944.0025 -27307.5314 310.1497 -49251.5339 -27151.3085 310.6781 -98.0289 -63.1626 311065.1795 -1.3732 -2.2493 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46565000 PRESSURE: 46565500 -240.7 -155.176 -55.3172 -155.176 -447.178 -21.0864 -55.3172 -21.0864 57.9265 GPRESSURE: 46565500 -254.722 -60.542 5.95129 -370.191 -293.391 -55.3642 -17.6647 -86.1204 -46.1154 PRESSAVG: 46565500 48.0604 -19.1745 -32.6485 -19.1745 59.65 -52.275 -32.6485 -52.275 43.8491 GPRESSAVG: 46565500 47.7299 -19.188 -33.0621 -19.8276 59.2865 -50.8319 -32.3397 -54.14 43.6087 TIMING: 46565500 CPU: 34740, 0.00846443/step Wall: 34740, 0.00846443/step, 8.0753 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46565500 1859.7483 10388.4075 6792.3601 94.9853 -67504.8881 -722.9362 0.0000 0.0000 21885.2252 -27207.0980 309.3189 -49092.3232 -27039.6530 310.0268 -209.9837 -198.0761 311592.4633 50.5198 50.2084 PRESSURE: 46566000 128.197 94.7629 162.308 94.7629 -280.035 -19.6281 162.308 -19.6281 -271.954 GPRESSURE: 46566000 178.777 107.308 195.471 140.041 -165.545 -29.5896 124.658 -54.3935 -343.743 PRESSAVG: 46566000 93.4704 27.9011 -35.1678 27.9011 -11.6536 -30.0761 -35.1678 -30.0761 -33.2451 GPRESSAVG: 46566000 92.0889 29.1372 -36.3492 28.1164 -11.5982 -29.4954 -35.5566 -31.0709 -33.3656 TIMING: 46566000 CPU: 34744.2, 0.00844545/step Wall: 34744.2, 0.00844545/step, 8.05602 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46566000 1872.6824 10503.0560 6761.1034 73.2211 -67900.7940 -447.1978 0.0000 0.0000 21906.8045 -27231.1245 309.6239 -49137.9290 -27056.8552 310.2588 -141.2640 -110.1703 310797.0638 16.1906 15.7084 LDB: ============= START OF LOAD BALANCING ============== 34748.7 LDB: ============== END OF LOAD BALANCING =============== 34748.7 LDB: =============== DONE WITH MIGRATION ================ 34748.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34749.1 LDB: Largest compute 2970 load 0.040913 is 13.7% of average load 0.299120 LDB: Average compute 0.010196 is 3.4% of average load 0.299120 LDB: TIME 34749.1 LOAD: AVG 0.29912 MAX 0.322313 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34749.1 LOAD: AVG 0.29912 MAX 0.322313 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34749.1 LOAD: AVG 0.29912 MAX 0.315482 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34749.1 LDB: =============== DONE WITH MIGRATION ================ 34749.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46566500 -449.484 142.158 -552.738 142.158 171.306 51.0924 -552.738 51.0924 -348.905 GPRESSURE: 46566500 -551.062 182.274 -450.496 115.503 217.381 -61.3127 -300.977 50.6139 -229.503 PRESSAVG: 46566500 24.3073 68.0893 -54.8462 68.0893 -12.6541 7.27319 -54.8462 7.27319 21.964 GPRESSAVG: 46566500 25.496 67.9816 -55.0358 69.1261 -14.4869 6.96383 -54.0114 8.70201 22.2971 TIMING: 46566500 CPU: 34748.5, 0.00845746/step Wall: 34748.5, 0.00845746/step, 8.06631 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46566500 1901.0111 10184.9442 6851.5105 76.4618 -67786.2228 -540.3866 0.0000 0.0000 22073.0614 -27239.6204 311.9738 -49312.6818 -27066.4447 310.8017 -209.0278 -187.7279 311444.0652 11.2058 11.1021 PRESSURE: 46567000 263.028 50.9943 -54.5364 50.9943 1.13541 98.7306 -54.5364 98.7306 -242.842 GPRESSURE: 46567000 325.82 110.624 -160.016 26.1822 32.178 77.1836 -45.5623 296.264 -235.496 PRESSAVG: 46567000 -103.091 17.5972 30.4914 17.5972 23.3842 43.8862 30.4914 43.8862 -2.91524 GPRESSAVG: 46567000 -103.358 17.4445 30.6989 16.1147 23.2579 44.4322 31.1993 43.2846 -1.4361 TIMING: 46567000 CPU: 34752.7, 0.00840516/step Wall: 34752.7, 0.00840516/step, 8.01526 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46567000 1849.1635 10283.2083 6836.5177 93.3262 -67839.9291 -500.6027 0.0000 0.0000 22043.5206 -27234.7954 311.5562 -49278.3161 -27059.0574 310.4982 7.1070 40.8340 311499.5043 -27.5407 -27.1789 PRESSURE: 46567500 23.5154 176.589 10.7594 176.589 597.573 43.2313 10.7594 43.2313 210.571 GPRESSURE: 46567500 88.2141 287.036 -53.9153 122.942 600.119 26.513 -13.9691 -54.155 173.465 PRESSAVG: 46567500 56.7897 103.27 -20.4545 103.27 -81.7976 11.7672 -20.4545 11.7672 -25.6416 GPRESSAVG: 46567500 55.1942 104.622 -20.2526 103.363 -81.7913 11.4036 -21.5963 11.7502 -28.119 TIMING: 46567500 CPU: 34756.9, 0.00841724/step Wall: 34756.9, 0.00841724/step, 8.0256 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46567500 1864.4656 10471.8057 6861.7696 93.2364 -67821.9389 -539.2249 0.0000 0.0000 21864.1077 -27205.7789 309.0205 -49069.8865 -27042.4218 310.6104 277.2198 287.2661 312312.8575 -16.8832 -18.2387 LDB: ============= START OF LOAD BALANCING ============== 34762.2 LDB: ============== END OF LOAD BALANCING =============== 34762.2 LDB: =============== DONE WITH MIGRATION ================ 34762.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34762.6 LDB: Largest compute 87 load 0.043813 is 14.6% of average load 0.300170 LDB: Average compute 0.010210 is 3.4% of average load 0.300170 LDB: TIME 34762.6 LOAD: AVG 0.30017 MAX 0.338588 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34762.6 LOAD: AVG 0.30017 MAX 0.338588 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34762.6 LOAD: AVG 0.30017 MAX 0.316499 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34762.6 LDB: =============== DONE WITH MIGRATION ================ 34762.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46568000 101.629 -132.36 -48.0666 -132.36 229.76 -274.406 -48.0666 -274.406 -324.138 GPRESSURE: 46568000 149.378 -420.649 101.087 -3.52715 168.739 -302.61 -129.439 -64.231 -274.821 PRESSAVG: 46568000 -10.1886 76.0008 -29.7637 76.0008 47.8037 -25.7405 -29.7637 -25.7405 -20.1585 GPRESSAVG: 46568000 -9.67682 74.113 -28.6637 77.6708 48.2325 -25.8923 -29.5888 -26.1562 -19.0952 TIMING: 46568000 CPU: 34761.1, 0.0084773/step Wall: 34761.1, 0.0084773/step, 8.08169 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46568000 1827.7968 10307.9867 6818.5865 85.0717 -67981.9852 -426.8260 0.0000 0.0000 22068.7820 -27300.5876 311.9133 -49369.3696 -27135.9407 311.4885 2.4172 14.4321 312572.2963 5.8189 6.4868 PRESSURE: 46568500 -190.386 213.699 -71.5065 213.699 -548.869 -27.7834 -71.5065 -27.7834 -340.179 GPRESSURE: 46568500 -371.969 172.627 -125.77 318.621 -329.462 116.517 -33.7801 61.4488 -396.866 PRESSAVG: 46568500 -48.5514 91.3504 54.0283 91.3504 11.284 -37.8973 54.0283 -37.8973 23.9651 GPRESSAVG: 46568500 -49.6021 91.9587 53.4816 91.4659 12.7764 -38.0562 52.3501 -39.4733 24.9277 TIMING: 46568500 CPU: 34765.3, 0.00841496/step Wall: 34765.3, 0.00841496/step, 8.02109 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46568500 1857.0983 10329.6574 6801.8289 96.2156 -67933.0367 -530.4400 0.0000 0.0000 22062.8004 -27315.8761 311.8287 -49378.6766 -27144.3698 310.7707 -359.8113 -366.0988 311979.7268 -4.4341 -3.9660 PRESSURE: 46569000 250.18 -274.488 -135.931 -274.488 60.2594 -111.278 -135.931 -111.278 11.8031 GPRESSURE: 46569000 372.691 -223.262 -212.239 -151.886 -51.5286 -28.7729 32.5705 86.6024 101.072 PRESSAVG: 46569000 24.624 84.5757 31.9991 84.5757 -5.19691 -77.0382 31.9991 -77.0382 -5.90518 GPRESSAVG: 46569000 24.2216 79.9866 30.5055 86.5233 -5.16773 -76.0259 35.0712 -73.9624 -7.10446 TIMING: 46569000 CPU: 34769.6, 0.00845141/step Wall: 34769.6, 0.00845141/step, 8.05467 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46569000 1860.0611 10447.3981 6787.5540 79.9206 -67634.7620 -631.5679 0.0000 0.0000 21880.4211 -27210.9751 309.2510 -49091.3962 -27050.6582 310.4728 107.4142 140.7449 310937.7110 4.5073 3.9831 PRESSURE: 46569500 585.055 -228.932 -68.7897 -228.932 28.6518 -207.38 -68.7897 -207.38 380.024 GPRESSURE: 46569500 665.586 22.6679 -46.1264 10.0255 -64.1463 -141.499 -168.578 -355.95 441.972 PRESSAVG: 46569500 6.07632 42.7491 13.0772 42.7491 -38.1513 -82.9549 13.0772 -82.9549 -16.9245 GPRESSAVG: 46569500 5.57398 44.5502 12.2925 41.5022 -36.9507 -83.1958 13.1863 -83.8761 -18.5188 TIMING: 46569500 CPU: 34773.8, 0.00843223/step Wall: 34773.8, 0.00843223/step, 8.03521 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46569500 1909.3332 10249.7866 6836.3398 90.9632 -67752.1892 -540.8382 0.0000 0.0000 22186.3062 -27020.2985 313.5743 -49206.6048 -26850.1160 311.1257 331.2435 347.8041 311118.7689 -16.3331 -16.6318 LDB: ============= START OF LOAD BALANCING ============== 34775.7 LDB: ============== END OF LOAD BALANCING =============== 34775.7 LDB: =============== DONE WITH MIGRATION ================ 34775.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34776.1 LDB: Largest compute 2939 load 0.043546 is 14.5% of average load 0.299464 LDB: Average compute 0.010214 is 3.4% of average load 0.299464 LDB: TIME 34776.1 LOAD: AVG 0.299464 MAX 0.322812 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34776.1 LOAD: AVG 0.299464 MAX 0.322812 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34776.1 LOAD: AVG 0.299464 MAX 0.315843 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34776.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 34776.1 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 PRESSURE: 46570000 249.006 124.766 196.913 124.766 191.954 397.416 196.913 397.416 -264.894 GPRESSURE: 46570000 73.6836 215.375 312.566 96.9598 344.399 259.009 187.56 317.441 -159.785 PRESSAVG: 46570000 -30.7946 69.675 14.2183 69.675 5.05633 19.9105 14.2183 19.9105 1.85053 GPRESSAVG: 46570000 -30.1128 67.6573 14.2634 69.6146 6.01065 20.8318 14.5457 19.0226 2.59027 TIMING: 46570000 CPU: 34778, 0.00846627/step Wall: 34778, 0.00846627/step, 8.06647 hours remaining, 3875.238281 MB of memory 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 1878.9510 10412.8803 6781.2465 78.5934 -67562.4098 -638.4532 0.0000 0.0000 21862.2906 -27186.9012 308.9948 -49049.1918 -27017.5556 310.7830 58.6885 86.0992 312249.0752 -7.9626 -7.1706 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46570000 PRESSURE: 46570500 -7.04224 180.105 -53.7513 180.105 457.327 250.895 -53.7513 250.895 -233.911 GPRESSURE: 46570500 -64.2473 9.78034 -15.4902 230.584 446.22 145.269 -165.25 156.991 -148.575 PRESSAVG: 46570500 -34.7563 57.4474 42.134 57.4474 10.4108 -40.1026 42.134 -40.1026 9.16013 GPRESSAVG: 46570500 -31.8556 56.186 39.9682 56.2302 10.6468 -37.5472 40.9084 -39.5008 7.7327 TIMING: 46570500 CPU: 34782.2, 0.00840751/step Wall: 34782.2, 0.00840751/step, 8.00932 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46570500 1860.0739 10373.1204 6784.9955 80.6891 -67930.4877 -402.8603 0.0000 0.0000 22146.2226 -27088.2466 313.0078 -49234.4691 -26908.7003 310.3545 72.1245 77.7994 311997.7847 -5.0618 -4.4920 PRESSURE: 46571000 -486.982 207.944 -250.781 207.944 73.2157 200.61 -250.781 200.61 -68.4584 GPRESSURE: 46571000 -347.046 317.54 -299.957 366.708 -53.1485 13.8674 -264.439 191.397 -0.738341 PRESSAVG: 46571000 -23.4747 4.31308 -0.874302 4.31308 7.59082 26.8722 -0.874302 26.8722 16.2201 GPRESSAVG: 46571000 -23.5818 4.79179 0.0304616 4.97411 8.21458 26.0588 0.290839 26.013 17.0149 TIMING: 46571000 CPU: 34786.4, 0.0084377/step Wall: 34786.4, 0.0084377/step, 8.03691 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46571000 1850.5206 10377.7851 6833.5329 76.9746 -67757.0263 -664.4971 0.0000 0.0000 21771.0113 -27511.6988 307.7047 -49282.7101 -27334.6741 310.8938 -160.7417 -133.6442 312444.5077 0.1121 0.5492 LDB: ============= START OF LOAD BALANCING ============== 34789.2 LDB: ============== END OF LOAD BALANCING =============== 34789.2 LDB: =============== DONE WITH MIGRATION ================ 34789.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34789.6 LDB: Largest compute 3258 load 0.042138 is 14.1% of average load 0.298340 LDB: Average compute 0.010164 is 3.4% of average load 0.298340 LDB: TIME 34789.6 LOAD: AVG 0.29834 MAX 0.328144 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34789.6 LOAD: AVG 0.29834 MAX 0.328144 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34789.6 LOAD: AVG 0.29834 MAX 0.31449 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34789.6 LDB: =============== DONE WITH MIGRATION ================ 34789.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46571500 526.004 29.0478 412.729 29.0478 -165.548 55.3813 412.729 55.3813 -365.43 GPRESSURE: 46571500 511.776 -114.214 389.009 -140.645 -197.15 72.4644 385.759 45.1067 -326.589 PRESSAVG: 46571500 62.3846 49.2401 20.0264 49.2401 -58.9563 49.1798 20.0264 49.1798 -31.5269 GPRESSAVG: 46571500 60.1022 50.6568 18.3806 47.4557 -59.6203 49.3641 21.4509 49.6122 -31.8121 TIMING: 46571500 CPU: 34790.6, 0.00842951/step Wall: 34790.6, 0.00842951/step, 8.02793 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46571500 1881.4362 10268.6211 6773.1583 73.0982 -67734.6590 -639.4665 0.0000 0.0000 22212.9199 -27164.8918 313.9505 -49377.8118 -26985.0809 309.1304 -1.6580 -3.9875 312812.7197 -9.3662 -10.4434 PRESSURE: 46572000 -28.1449 209.015 -2.43383 209.015 266.685 -43.758 -2.43383 -43.758 424.316 GPRESSURE: 46572000 -60.5504 175.805 -71.1193 33.9601 295.629 13.0363 138.62 40.3076 487.739 PRESSAVG: 46572000 17.2959 17.5331 16.2131 17.5331 8.6749 20.6994 16.2131 20.6994 -13.0404 GPRESSAVG: 46572000 17.5042 17.0219 15.737 16.9046 8.98261 20.9433 16.6965 19.1888 -13.8852 TIMING: 46572000 CPU: 34794.8, 0.00838174/step Wall: 34794.8, 0.00838174/step, 7.98128 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46572000 1834.2913 10405.4864 6821.1763 77.1500 -67739.9610 -658.9197 0.0000 0.0000 21973.0793 -27287.6974 310.5606 -49260.7767 -27116.9436 310.9258 220.9521 240.9390 311837.9769 4.3102 4.2005 PRESSURE: 46572500 -272.869 3.57977 96.1281 3.57977 305.575 289.65 96.1281 289.65 981.423 GPRESSURE: 46572500 -163.738 22.1137 5.56246 24.345 268.242 35.9125 -77.1359 351.176 896.266 PRESSAVG: 46572500 -20.4413 34.8289 16.4296 34.8289 33.0623 2.88515 16.4296 2.88515 -1.16507 GPRESSAVG: 46572500 -19.7579 34.8841 14.3034 34.9555 33.7245 4.95922 13.8821 0.584555 -1.94799 TIMING: 46572500 CPU: 34799, 0.00837891/step Wall: 34799, 0.00837891/step, 7.97742 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46572500 1836.8178 10452.8650 6838.2206 81.7145 -68143.2770 -330.6748 0.0000 0.0000 21913.1975 -27351.1365 309.7143 -49264.3340 -27185.5834 308.8149 338.0430 333.5901 312233.8109 3.8186 4.0062 LDB: ============= START OF LOAD BALANCING ============== 34802.7 LDB: ============== END OF LOAD BALANCING =============== 34802.7 LDB: =============== DONE WITH MIGRATION ================ 34802.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34803 LDB: Largest compute 89 load 0.043942 is 14.6% of average load 0.300383 LDB: Average compute 0.010237 is 3.4% of average load 0.300383 LDB: TIME 34803 LOAD: AVG 0.300383 MAX 0.317341 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34803 LOAD: AVG 0.300383 MAX 0.317341 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34803 LOAD: AVG 0.300383 MAX 0.316735 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34803 LDB: =============== DONE WITH MIGRATION ================ 34803 Info: useSync: 1 useProxySync: 0 PRESSURE: 46573000 -610.825 142.377 397.346 142.377 15.2059 -238.937 397.346 -238.937 -992.072 GPRESSURE: 46573000 -535.251 295.434 245.929 57.7697 -100.044 -454.22 204.607 -156.519 -809.243 PRESSAVG: 46573000 -99.6295 12.4308 -18.0113 12.4308 82.9377 37.8466 -18.0113 37.8466 -8.29106 GPRESSAVG: 46573000 -99.4036 13.3092 -16.5349 11.2958 81.8924 36.6157 -19.3647 39.3166 -5.88906 TIMING: 46573000 CPU: 34803.2, 0.00844709/step Wall: 34803.2, 0.00844709/step, 8.04116 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46573000 1892.5216 10303.7023 6838.3818 87.4854 -67850.6306 -650.4253 0.0000 0.0000 21824.3056 -27554.6591 308.4579 -49378.9648 -27372.3940 310.3089 -529.2304 -481.5128 310753.1036 -8.3276 -7.8001 PRESSURE: 46573500 139.311 382.599 -16.7807 382.599 -628.749 409.94 -16.7807 409.94 -978.625 GPRESSURE: 46573500 63.6461 154.598 -47.3619 174.883 -500.418 409.26 -13.5153 359.751 -919.299 PRESSAVG: 46573500 9.0011 71.8342 38.6768 71.8342 64.7335 8.746 38.6768 8.746 -29.6775 GPRESSAVG: 46573500 8.25237 71.4849 37.4846 71.3781 66.1377 9.84455 38.9351 9.41402 -30.775 TIMING: 46573500 CPU: 34807.5, 0.00847173/step Wall: 34807.5, 0.00847173/step, 8.06344 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46573500 1876.6965 10320.8698 6909.5457 84.7874 -67874.6302 -645.4297 0.0000 0.0000 21904.1577 -27424.0029 309.5865 -49328.1605 -27242.0282 308.8270 -489.3545 -452.0238 311911.5134 14.6857 14.5384 PRESSURE: 46574000 -425.432 257.407 -157.788 257.407 -230.53 79.0701 -157.788 79.0701 -850.586 GPRESSURE: 46574000 -420.342 161.849 41.1495 -2.97952 -210.829 43.4616 -312.273 287.28 -909.353 PRESSAVG: 46574000 -7.47507 77.1246 29.8038 77.1246 14.5107 37.4654 29.8038 37.4654 6.11206 GPRESSAVG: 46574000 -7.2522 77.807 31.5243 75.349 14.9392 36.8747 30.5965 39.4027 6.08299 TIMING: 46574000 CPU: 34811.7, 0.00847776/step Wall: 34811.7, 0.00847776/step, 8.068 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46574000 1897.9448 10465.8012 6885.5598 80.7834 -67852.9387 -704.9165 0.0000 0.0000 21943.8193 -27283.9468 310.1471 -49227.7661 -27112.6853 310.2972 -502.1827 -513.5080 311999.2468 4.3826 4.5900 LDB: ============= START OF LOAD BALANCING ============== 34816.2 LDB: ============== END OF LOAD BALANCING =============== 34816.2 LDB: =============== DONE WITH MIGRATION ================ 34816.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34816.5 LDB: Largest compute 140 load 0.042088 is 14.1% of average load 0.298852 LDB: Average compute 0.010192 is 3.4% of average load 0.298852 LDB: TIME 34816.5 LOAD: AVG 0.298852 MAX 0.332301 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34816.5 LOAD: AVG 0.298852 MAX 0.332301 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34816.5 LOAD: AVG 0.298852 MAX 0.314873 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34816.5 LDB: =============== DONE WITH MIGRATION ================ 34816.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46574500 -289.619 198.505 -154.771 198.505 186.373 -300.432 -154.771 -300.432 -263.571 GPRESSURE: 46574500 -303.99 191.049 -385.181 100.1 203.655 -210.913 -76.5623 -72.4774 -169.979 PRESSAVG: 46574500 13.2634 29.7256 -60.9203 29.7256 -52.5895 -40.7961 -60.9203 -40.7961 8.05918 GPRESSAVG: 46574500 14.322 30.0902 -62.7241 31.1334 -54.0516 -41.1711 -60.6013 -42.2991 7.29585 TIMING: 46574500 CPU: 34815.9, 0.00839418/step Wall: 34815.9, 0.00839418/step, 7.98729 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46574500 1887.1530 10299.6799 6850.9072 88.2575 -68124.8961 -396.1300 0.0000 0.0000 22144.3727 -27250.6557 312.9817 -49395.0285 -27083.4867 310.0626 -122.2721 -90.1048 312948.6023 -10.4223 -10.8113 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 -105.311 392.601 105.019 392.601 381.164 -105.333 105.019 -105.333 625.367 GPRESSURE: 46575000 7.38422 387.002 9.96264 317.982 427.725 -179.814 98.2891 -78.0833 513.999 PRESSAVG: 46575000 -43.7232 52.3239 34.5012 52.3239 60.5586 -31.5734 34.5012 -31.5734 2.39686 GPRESSAVG: 46575000 -44.2872 52.4051 32.7488 50.5694 61.4734 -33.7872 35.9029 -31.6404 0.503685 TIMING: 46575000 CPU: 34820.1, 0.00842598/step Wall: 34820.1, 0.00842598/step, 8.01638 hours remaining, 3875.238281 MB of memory 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 1848.1338 10279.7169 6847.4240 81.9278 -67868.3800 -525.7176 0.0000 0.0000 22011.5982 -27325.2969 311.1051 -49336.8950 -27152.5300 310.9596 300.4067 316.3695 311955.8559 6.4108 5.8966 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46575000 PRESSURE: 46575500 133.262 227.59 -23.5614 227.59 -101.269 -350.297 -23.5614 -350.297 -345.849 GPRESSURE: 46575500 206.657 341.875 26.063 128.177 -239.583 -229.133 80.456 -322.064 -196.91 PRESSAVG: 46575500 -46.6977 62.4749 85.4704 62.4749 18.1931 -12.3248 85.4704 -12.3248 -5.51326 GPRESSAVG: 46575500 -46.7621 60.1407 84.8158 63.4465 16.8837 -9.7899 84.4935 -9.09779 -3.74436 TIMING: 46575500 CPU: 34824.3, 0.00837215/step Wall: 34824.3, 0.00837215/step, 7.96401 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46575500 1879.6682 10311.1307 6877.8639 82.5001 -67719.7425 -557.8331 0.0000 0.0000 21795.3886 -27331.0241 308.0492 -49126.4127 -27158.8658 309.9778 -104.6189 -76.6118 312466.5988 -11.3393 -11.2076 LDB: ============= START OF LOAD BALANCING ============== 34829.6 LDB: ============== END OF LOAD BALANCING =============== 34829.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 34829.6 LDB: ============= START OF LOAD BALANCING ============== 34830 LDB: Largest compute 2939 load 0.040722 is 13.6% of average load 0.299449 LDB: Average compute 0.010183 is 3.4% of average load 0.299449 LDB: TIME 34830 LOAD: AVG 0.299449 MAX 0.321783 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34830 LOAD: AVG 0.299449 MAX 0.321783 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34830 LOAD: AVG 0.299449 MAX 0.315912 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34830 LDB: =============== DONE WITH MIGRATION ================ 34830 Info: useSync: 1 useProxySync: 0 PRESSURE: 46576000 134.879 51.6054 45.8424 51.6054 285.692 -23.8949 45.8424 -23.8949 407.163 GPRESSURE: 46576000 149.646 147.671 75.2925 127.11 276.388 47.564 -100.957 -9.60447 441.06 PRESSAVG: 46576000 15.2011 41.3422 3.52647 41.3422 -10.9679 -25.5244 3.52647 -25.5244 -12.3411 GPRESSAVG: 46576000 15.2999 43.5022 3.41726 42.4581 -10.0454 -26.2773 2.4251 -27.4008 -12.3097 TIMING: 46576000 CPU: 34828.5, 0.00839937/step Wall: 34828.5, 0.00839937/step, 7.98873 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46576000 1876.1591 10378.5958 6864.3566 83.3824 -67766.3146 -564.1636 0.0000 0.0000 22186.5739 -26941.4102 313.5781 -49127.9841 -26765.4529 310.2414 275.9113 289.0314 311452.7183 -2.7026 -2.3517 PRESSURE: 46576500 395.796 -222.108 -280.312 -222.108 172.065 43.7955 -280.312 43.7955 -472.515 GPRESSURE: 46576500 353.962 -49.9535 -291.752 -193 173.756 39.7911 -160.246 237.067 -356.396 PRESSAVG: 46576500 22.945 9.37802 -3.50999 9.37802 19.9118 36.4689 -3.50999 36.4689 3.388 GPRESSAVG: 46576500 21.8362 8.63471 -6.31029 11.4172 19.5025 34.7062 -0.973819 34.4191 5.15173 TIMING: 46576500 CPU: 34832.7, 0.00842041/step Wall: 34832.7, 0.00842041/step, 8.00757 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46576500 1871.4694 10282.4125 6803.5076 88.9026 -67719.8025 -537.1860 0.0000 0.0000 21937.3295 -27273.3668 310.0554 -49210.6963 -27103.1315 310.7950 31.7823 57.1077 310992.4835 15.4149 15.4968 PRESSURE: 46577000 168.56 -76.0279 -177.207 -76.0279 319.738 -274.77 -177.207 -274.77 -158.029 GPRESSURE: 46577000 191.822 -216.749 -248.53 -186.243 340.197 -200.821 -197.835 -224.99 -151.815 PRESSAVG: 46577000 13.5729 3.72467 9.34181 3.72467 19.2695 -28.4517 9.34181 -28.4517 0.155983 GPRESSAVG: 46577000 15.6987 3.85246 9.90035 6.37294 19.1244 -27.1733 8.16971 -30.0338 -0.228968 TIMING: 46577000 CPU: 34836.9, 0.008426/step Wall: 34836.9, 0.008426/step, 8.01172 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46577000 1869.9699 10236.8277 6844.7772 80.5785 -67851.5704 -485.4479 0.0000 0.0000 22025.9633 -27278.9017 311.3081 -49304.8649 -27102.1471 309.8832 110.0896 126.7346 311177.9474 10.9995 11.5314 PRESSURE: 46577500 355.314 -98.1095 87.158 -98.1095 -476.098 111.364 87.158 111.364 -170.853 GPRESSURE: 46577500 348.294 -103.204 91.5382 -188.984 -366.19 226.324 209.041 302.61 -166.252 PRESSAVG: 46577500 87.5865 36.6961 28.7294 36.6961 -97.6823 -1.83556 28.7294 -1.83556 15.6219 GPRESSAVG: 46577500 88.9963 36.251 29.6667 35.8337 -99.6464 -1.73263 28.0676 -3.5806 13.8425 TIMING: 46577500 CPU: 34841.2, 0.00844235/step Wall: 34841.2, 0.00844235/step, 8.0261 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46577500 1880.7798 10448.2385 6889.9168 78.7386 -67689.0698 -679.4896 0.0000 0.0000 21742.4011 -27328.4845 307.3003 -49070.8856 -27161.0206 309.7903 -97.2120 -61.3826 310905.7026 1.8421 1.0641 LDB: ============= START OF LOAD BALANCING ============== 34843.1 LDB: ============== END OF LOAD BALANCING =============== 34843.1 LDB: =============== DONE WITH MIGRATION ================ 34843.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34843.5 LDB: Largest compute 1282 load 0.044425 is 14.8% of average load 0.299762 LDB: Average compute 0.010233 is 3.4% of average load 0.299762 LDB: TIME 34843.5 LOAD: AVG 0.299762 MAX 0.329151 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34843.5 LOAD: AVG 0.299762 MAX 0.329151 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34843.5 LOAD: AVG 0.299762 MAX 0.316249 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34843.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 34843.5 PRESSURE: 46578000 -412.666 11.196 -90.3208 11.196 -113.18 -88.2464 -90.3208 -88.2464 -485.19 GPRESSURE: 46578000 -371.817 157.434 -76.7204 -21.015 -27.7461 -116.168 112.142 81.3379 -509.704 PRESSAVG: 46578000 30.3453 -30.1394 5.84066 -30.1394 -47.1997 -9.98708 5.84066 -9.98708 -14.1238 GPRESSAVG: 46578000 29.5067 -27.7323 6.059 -27.7737 -44.885 -8.44951 5.06079 -9.42258 -13.9698 TIMING: 46578000 CPU: 34845.4, 0.00853449/step Wall: 34845.4, 0.00853449/step, 8.1125 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46578000 1856.1427 10399.3786 6843.6988 93.9026 -67626.1304 -668.5296 0.0000 0.0000 21927.5175 -27174.0199 309.9167 -49101.5373 -26991.2342 310.8340 -337.0120 -303.0890 311400.0790 -10.3261 -9.7827 PRESSURE: 46578500 98.3289 -131.557 52.5602 -131.557 346.613 275.524 52.5602 275.524 -66.9846 GPRESSURE: 46578500 190.516 -214.181 -65.7369 -42.9682 420.517 168.734 11.3631 266.305 -215.718 PRESSAVG: 46578500 26.0731 -17.3808 -3.79241 -17.3808 -34.6191 -3.61721 -3.79241 -3.61721 -22.0144 GPRESSAVG: 46578500 23.4831 -18.4848 -3.33511 -16.2891 -35.2865 -5.98675 -4.18799 -4.36614 -20.4082 TIMING: 46578500 CPU: 34849.7, 0.00845421/step Wall: 34849.7, 0.00845421/step, 8.03502 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46578500 1899.9704 10496.7120 6787.7438 72.8751 -67948.4474 -480.9616 0.0000 0.0000 21941.7288 -27230.3789 310.1175 -49172.1077 -27058.1045 310.6103 125.9858 131.7718 310871.1555 -10.1868 -10.7372 PRESSURE: 46579000 -219.243 -63.4142 -26.5652 -63.4142 -177.501 -75.2583 -26.5652 -75.2583 -85.4684 GPRESSURE: 46579000 109.691 -6.3806 62.9232 -147.881 -347.855 -256.498 -161.078 -6.18351 -121.734 PRESSAVG: 46579000 -61.3733 8.17462 47.7289 8.17462 12.6391 22.6682 47.7289 22.6682 12.7134 GPRESSAVG: 46579000 -61.1952 7.27937 47.8285 7.90645 12.4247 25.3169 45.0397 21.8241 13.4736 TIMING: 46579000 CPU: 34853.8, 0.0083888/step Wall: 34853.8, 0.0083888/step, 7.97169 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46579000 1885.0051 10403.4238 6813.4023 81.7276 -68075.0232 -375.1342 0.0000 0.0000 22052.8257 -27213.7730 311.6878 -49266.5987 -27044.8102 310.6428 -160.7375 -119.9662 311793.8618 -12.0069 -11.7656 LDB: ============= START OF LOAD BALANCING ============== 34856.7 LDB: ============== END OF LOAD BALANCING =============== 34856.7 LDB: =============== DONE WITH MIGRATION ================ 34856.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34857 LDB: Largest compute 1458 load 0.040797 is 13.7% of average load 0.298411 LDB: Average compute 0.010207 is 3.4% of average load 0.298411 LDB: TIME 34857 LOAD: AVG 0.298411 MAX 0.323835 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34857 LOAD: AVG 0.298411 MAX 0.323835 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34857 LOAD: AVG 0.298411 MAX 0.314758 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34857 LDB: =============== DONE WITH MIGRATION ================ 34857 Info: useSync: 1 useProxySync: 0 PRESSURE: 46579500 -578.209 -114.045 -39.5594 -114.045 -116.619 -324.054 -39.5594 -324.054 -8.36359 GPRESSURE: 46579500 -513.242 17.9178 -136.17 -80.2527 -164.883 -351.621 133.798 -319.86 -14.2037 PRESSAVG: 46579500 -12.9223 24.2397 37.0099 24.2397 -34.1728 4.26916 37.0099 4.26916 -13.8805 GPRESSAVG: 46579500 -11.571 23.4184 37.5677 25.6499 -34.1735 3.88534 39.116 2.6531 -14.553 TIMING: 46579500 CPU: 34858.1, 0.0084523/step Wall: 34858.1, 0.00845231/step, 8.03086 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46579500 1883.8633 10390.0237 6855.3037 82.2733 -67644.7354 -745.4523 0.0000 0.0000 22021.2584 -27157.4652 311.2416 -49178.7236 -26986.4143 311.1617 -234.3972 -230.7763 312406.3946 -20.3252 -20.0992 WRITING COORDINATES TO DCD FILE AT STEP 46580000 WRITING COORDINATES TO RESTART FILE AT STEP 46580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46580000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46580000 450.937 -255.968 -75.466 -255.968 -172.899 228.346 -75.466 228.346 -230.12 GPRESSURE: 46580000 410.408 -242.753 18.8928 -287.753 -180.01 249.039 -165.905 360.245 -122.687 PRESSAVG: 46580000 -35.9431 -2.57358 -15.0835 -2.57358 -42.9842 26.0829 -15.0835 26.0829 39.1844 GPRESSAVG: 46580000 -33.6789 -3.04914 -13.4839 -4.16976 -41.4355 26.5762 -15.9575 25.0129 40.2417 TIMING: 46580000 CPU: 34862.3, 0.00849073/step Wall: 34862.3, 0.00849072/step, 8.06619 hours remaining, 3875.238281 MB of memory 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 1906.7372 10273.1679 6818.1447 82.1015 -67662.0250 -517.3577 0.0000 0.0000 21869.7988 -27229.4325 309.1009 -49099.2313 -27054.5710 310.5239 15.9725 35.9039 311740.5273 -13.2476 -11.6242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46580000 PRESSURE: 46580500 -356.839 195.025 369.808 195.025 -434.23 -168.4 369.808 -168.4 -86.9405 GPRESSURE: 46580500 -210.565 113.296 260.404 90.6657 -505.847 -193.819 46.8556 -78.2984 -160.821 PRESSAVG: 46580500 4.67342 20.3963 78.9963 20.3963 -16.1244 23.0418 78.9963 23.0418 11.2308 GPRESSAVG: 46580500 3.47251 20.6028 77.2867 18.455 -14.0413 23.8706 77.6369 22.352 11.4847 TIMING: 46580500 CPU: 34866.5, 0.00843499/step Wall: 34866.5, 0.00843499/step, 8.01207 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46580500 1885.7924 10206.9892 6764.4629 75.0418 -67657.0336 -692.3487 0.0000 0.0000 21974.7451 -27442.3508 310.5842 -49417.0959 -27271.7030 310.2571 -292.6696 -292.4110 311747.1891 -0.0734 0.3053 LDB: ============= START OF LOAD BALANCING ============== 34870.2 LDB: ============== END OF LOAD BALANCING =============== 34870.2 LDB: =============== DONE WITH MIGRATION ================ 34870.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34870.5 LDB: Largest compute 128 load 0.042135 is 14.1% of average load 0.299342 LDB: Average compute 0.010221 is 3.4% of average load 0.299342 LDB: TIME 34870.5 LOAD: AVG 0.299342 MAX 0.320424 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34870.5 LOAD: AVG 0.299342 MAX 0.320424 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34870.5 LOAD: AVG 0.299342 MAX 0.315669 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34870.6 LDB: =============== DONE WITH MIGRATION ================ 34870.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46581000 154.479 267.379 166.945 267.379 -255.757 162.145 166.945 162.145 146.757 GPRESSURE: 46581000 67.5539 300.115 277.217 125.825 -176.937 128.448 16.9358 74.4766 168.508 PRESSAVG: 46581000 21.6148 11.9661 6.1817 11.9661 -35.8269 -32.1564 6.1817 -32.1564 9.00922 GPRESSAVG: 46581000 18.3611 13.3968 5.07032 11.3186 -37.1903 -32.4789 7.46966 -35.0095 7.89413 TIMING: 46581000 CPU: 34870.8, 0.00844833/step Wall: 34870.8, 0.00844833/step, 8.02356 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46581000 1859.5612 10374.3739 6857.5902 85.6970 -67607.4592 -731.6421 0.0000 0.0000 21947.6295 -27214.2496 310.2009 -49161.8791 -27047.7414 309.9363 15.1599 19.7082 311749.2647 -1.7343 -3.6450 PRESSURE: 46581500 -242.929 -100.332 11.5082 -100.332 236.932 123.467 11.5082 123.467 298.444 GPRESSURE: 46581500 -132.944 4.30141 -172.498 61.2058 234.63 127.458 -41.4463 117.804 261.196 PRESSAVG: 46581500 -12.9141 130.759 -24.1067 130.759 20.8066 18.3197 -24.1067 18.3197 -2.47111 GPRESSAVG: 46581500 -11.0685 132.517 -22.9868 128.121 19.3746 17.5172 -25.1379 18.5866 -1.39415 TIMING: 46581500 CPU: 34875, 0.0084139/step Wall: 34875, 0.0084139/step, 7.9897 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46581500 1852.4529 10333.7276 6817.2005 77.9948 -67696.0924 -584.8869 0.0000 0.0000 21921.6592 -27277.9442 309.8339 -49199.6035 -27099.2425 310.8961 97.4824 120.9607 311429.7743 1.8071 2.3040 PRESSURE: 46582000 357.547 -315.926 -149.88 -315.926 371.497 282.349 -149.88 282.349 515.671 GPRESSURE: 46582000 489.722 -248.196 -36.6594 -172.458 362.905 310.961 -235.275 452.796 461.169 PRESSAVG: 46582000 -60.3487 -3.8576 -64.842 -3.8576 19.7909 17.0616 -64.842 17.0616 0.826952 GPRESSAVG: 46582000 -61.7525 -4.85509 -63.2189 -2.58786 21.8398 16.7585 -65.31 16.5112 1.71112 TIMING: 46582000 CPU: 34879.2, 0.00837422/step Wall: 34879.2, 0.00837422/step, 7.95086 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46582000 1842.4577 10258.9690 6776.2195 82.4090 -67743.7483 -574.4082 0.0000 0.0000 21942.0073 -27416.0941 310.1215 -49358.1014 -27243.1484 309.2476 414.9050 437.9319 311317.4847 -13.2436 -12.7338 LDB: ============= START OF LOAD BALANCING ============== 34883.7 LDB: ============== END OF LOAD BALANCING =============== 34883.7 LDB: =============== DONE WITH MIGRATION ================ 34883.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34884 LDB: Largest compute 1150 load 0.040947 is 13.7% of average load 0.298743 LDB: Average compute 0.010229 is 3.4% of average load 0.298743 LDB: TIME 34884 LOAD: AVG 0.298743 MAX 0.324227 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34884 LOAD: AVG 0.298743 MAX 0.324227 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34884 LOAD: AVG 0.298743 MAX 0.314515 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34884 LDB: =============== DONE WITH MIGRATION ================ 34884 Info: useSync: 1 useProxySync: 0 PRESSURE: 46582500 246.198 -150.423 71.9275 -150.423 182.999 322.264 71.9275 322.264 -785.04 GPRESSURE: 46582500 65.3273 -79.5947 82.4411 -160.535 151.99 232.92 171.603 216.033 -545.195 PRESSAVG: 46582500 -7.77378 1.78475 -4.58612 1.78475 24.4536 36.0906 -4.58612 36.0906 -1.70139 GPRESSAVG: 46582500 -6.4771 0.285454 -2.62597 -0.600469 23.3944 33.6295 -5.79478 37.302 -0.191109 TIMING: 46582500 CPU: 34883.4, 0.00843712/step Wall: 34883.4, 0.00843711/step, 8.0094 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46582500 1878.4681 10386.7404 6749.7234 74.2623 -67639.9672 -596.9783 0.0000 0.0000 22040.3031 -27107.4482 311.5108 -49147.7513 -26940.6873 310.0727 -118.6143 -109.2925 311483.7048 4.9928 5.5754 PRESSURE: 46583000 -349.494 118.598 -71.7616 118.598 -277.993 -273.599 -71.7616 -273.599 -255.513 GPRESSURE: 46583000 -76.0483 -0.665956 -115.208 -12.1009 -232.219 -336.489 -140.766 -355.777 -516.1 PRESSAVG: 46583000 -27.8626 28.9837 9.22652 28.9837 24.28 1.85605 9.22652 1.85605 7.5425 GPRESSAVG: 46583000 -28.4168 29.939 7.92355 27.2299 25.5082 0.817576 9.16924 0.884654 6.85081 TIMING: 46583000 CPU: 34887.6, 0.00841856/step Wall: 34887.6, 0.00841856/step, 7.99062 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46583000 1850.4466 10293.0563 6778.2402 81.9545 -67452.6463 -677.5308 0.0000 0.0000 21901.6645 -27224.8149 309.5513 -49126.4793 -27045.2070 310.1952 -294.3336 -274.7894 313578.8907 1.3200 1.3141 PRESSURE: 46583500 -330.558 46.8722 -203.785 46.8722 95.7603 200.262 -203.785 200.262 7.47779 GPRESSURE: 46583500 -179.146 41.0354 -131.327 -157.619 16.6835 177.173 -300.435 255.745 -22.4116 PRESSAVG: 46583500 -11.7768 14.3706 4.55863 14.3706 27.3855 -12.3879 4.55863 -12.3879 -19.5611 GPRESSAVG: 46583500 -9.58272 13.9325 3.32155 16.8652 25.3374 -10.5894 6.62251 -11.3469 -18.8865 TIMING: 46583500 CPU: 34891.8, 0.00843741/step Wall: 34891.8, 0.00843741/step, 8.00734 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46583500 1883.1123 10158.3983 6755.8864 81.4314 -67818.0816 -401.0744 0.0000 0.0000 22142.0216 -27198.3060 312.9484 -49340.3275 -27029.3153 310.5962 -75.7734 -61.6246 311669.7223 -1.3175 -1.0439 LDB: ============= START OF LOAD BALANCING ============== 34897.1 LDB: ============== END OF LOAD BALANCING =============== 34897.1 LDB: =============== DONE WITH MIGRATION ================ 34897.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34897.5 LDB: Largest compute 1150 load 0.042745 is 14.3% of average load 0.299228 LDB: Average compute 0.010196 is 3.4% of average load 0.299228 LDB: TIME 34897.5 LOAD: AVG 0.299228 MAX 0.323925 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34897.5 LOAD: AVG 0.299228 MAX 0.323925 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34897.5 LOAD: AVG 0.299228 MAX 0.315677 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34897.5 LDB: =============== DONE WITH MIGRATION ================ 34897.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46584000 -702.133 330.781 -72.3937 330.781 -253.202 103.786 -72.3937 103.786 -679.427 GPRESSURE: 46584000 -596.053 168.094 -222.834 -68.6472 -200.623 -23.4154 -46.7875 219.418 -802.762 PRESSAVG: 46584000 -15.6876 -57.4529 -2.42666 -57.4529 17.9466 29.2174 -2.42666 29.2174 18.7478 GPRESSAVG: 46584000 -16.6535 -57.9725 -2.65456 -58.134 18.808 29.7926 -2.59357 31.1929 18.8047 TIMING: 46584000 CPU: 34896, 0.00845686/step Wall: 34896, 0.00845686/step, 8.02462 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46584000 1908.8384 10410.9172 6784.3823 84.3372 -67746.4886 -657.5851 0.0000 0.0000 22026.2849 -27189.3136 311.3126 -49215.5985 -27016.4155 310.1548 -544.9206 -533.1459 312895.8286 7.0022 6.9864 PRESSURE: 46584500 352.474 97.166 420.994 97.166 -47.2063 70.6539 420.994 70.6539 98.6053 GPRESSURE: 46584500 432.912 -1.90393 532.068 47.3765 -189.891 54.7952 611.014 61.4871 199.713 PRESSAVG: 46584500 20.439 28.9449 46.6218 28.9449 -39.8162 71.7151 46.6218 71.7151 20.4642 GPRESSAVG: 46584500 19.269 29.3241 46.6314 28.25 -40.8537 72.4675 48.038 72.1999 21.7944 TIMING: 46584500 CPU: 34900.2, 0.00835172/step Wall: 34900.2, 0.00835172/step, 7.9237 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46584500 1867.4368 10435.0844 6773.1536 79.4845 -67739.5195 -691.4428 0.0000 0.0000 22097.7450 -27178.0580 312.3226 -49275.8030 -27008.3294 309.7943 134.6244 147.5781 310950.8851 0.3623 0.0699 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: 46585000 150.373 339.544 -395.633 339.544 98.7931 410.491 -395.633 410.491 191.114 GPRESSURE: 46585000 319.577 227.115 -419.303 370.943 58.5068 374.85 -257.363 420.762 178.794 PRESSAVG: 46585000 27.0717 46.4079 21.9112 46.4079 4.84446 31.7819 21.9112 31.7819 10.7182 GPRESSAVG: 46585000 28.6454 46.6311 20.6089 46.2834 5.52254 31.2612 22.2004 31.4924 9.32324 TIMING: 46585000 CPU: 34904.4, 0.00844995/step Wall: 34904.4, 0.00844996/step, 8.01572 hours remaining, 3875.238281 MB of memory 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 1856.4879 10306.3552 6810.7829 72.6188 -67996.4701 -418.0184 0.0000 0.0000 21997.8187 -27370.4250 310.9103 -49368.2438 -27193.1351 310.8377 146.7601 185.6260 309943.4876 14.2115 14.4971 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46585000 PRESSURE: 46585500 83.1352 227.373 58.5319 227.373 -396.441 265.222 58.5319 265.222 -294.118 GPRESSURE: 46585500 114.229 320.379 -19.0088 132.571 -344.48 217.619 253.18 367.07 -206.722 PRESSAVG: 46585500 -32.2946 21.3965 82.2279 21.3965 41.2618 36.6924 82.2279 36.6924 -17.0837 GPRESSAVG: 46585500 -31.5018 20.2328 82.4523 23.5698 40.7949 37.0902 83.4671 36.1227 -16.5807 TIMING: 46585500 CPU: 34908.6, 0.00838198/step Wall: 34908.6, 0.00838198/step, 7.95008 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46585500 1852.1766 10372.8310 6845.2397 93.2988 -68001.2152 -571.1856 0.0000 0.0000 22038.2288 -27370.6259 311.4814 -49408.8547 -27189.8583 310.1870 -202.4746 -145.6575 311524.1052 -2.7055 -2.4292 LDB: ============= START OF LOAD BALANCING ============== 34910.6 LDB: ============== END OF LOAD BALANCING =============== 34910.6 LDB: =============== DONE WITH MIGRATION ================ 34910.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34910.9 LDB: Largest compute 2939 load 0.042548 is 14.2% of average load 0.299770 LDB: Average compute 0.010219 is 3.4% of average load 0.299770 LDB: TIME 34910.9 LOAD: AVG 0.29977 MAX 0.32769 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34910.9 LOAD: AVG 0.29977 MAX 0.32769 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34910.9 LOAD: AVG 0.29977 MAX 0.316113 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34910.9 LDB: =============== DONE WITH MIGRATION ================ 34910.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46586000 -498.97 401.84 97.7831 401.84 -772.855 -22.7337 97.7831 -22.7337 154.986 GPRESSURE: 46586000 -478.215 334.711 92.0039 300.067 -646.497 -201.025 -31.6248 -160.687 101.721 PRESSAVG: 46586000 -9.22992 91.0981 36.8418 91.0981 14.0651 55.1381 36.8418 55.1381 17.6448 GPRESSAVG: 46586000 -10.4482 90.3782 36.5675 90.1001 13.9364 57.0445 36.2898 55.7376 17.365 TIMING: 46586000 CPU: 34912.9, 0.00845923/step Wall: 34912.9, 0.00845923/step, 8.02217 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46586000 1910.5794 10290.5193 6840.2029 83.0138 -67757.5461 -825.7302 0.0000 0.0000 21788.3858 -27670.5752 307.9502 -49458.9610 -27500.0868 309.6730 -372.2796 -340.9967 311083.1546 7.4933 6.9511 PRESSURE: 46586500 107.319 201.209 79.1378 201.209 -18.8715 179.018 79.1378 179.018 212.914 GPRESSURE: 46586500 216.166 168.432 193.33 142.097 -207.073 258.039 70.9226 -73.3743 334.517 PRESSAVG: 46586500 34.1393 64.0436 1.32488 64.0436 -48.9321 29.0396 1.32488 29.0396 -9.91231 GPRESSAVG: 46586500 34.5382 61.5782 0.389239 62.7196 -48.4056 28.7863 2.88012 30.1045 -10.9144 TIMING: 46586500 CPU: 34917.1, 0.00847218/step Wall: 34917.1, 0.00847218/step, 8.03327 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46586500 1858.2876 10329.3639 6815.7414 88.8741 -67969.8669 -561.4927 0.0000 0.0000 21711.1625 -27727.9300 306.8588 -49439.0926 -27559.5671 308.7157 100.4538 114.5369 310331.0630 -8.2350 -8.2606 PRESSURE: 46587000 319.703 -328.958 295.179 -328.958 -437.787 -116.979 295.179 -116.979 -76.1888 GPRESSURE: 46587000 303.217 -413.184 263.279 -339.829 -445.72 13.1343 270.185 -145.188 19.7361 PRESSAVG: 46587000 -15.5921 54.0889 54.9337 54.0889 -13.4587 76.8462 54.9337 76.8462 11.532 GPRESSAVG: 46587000 -15.3008 53.5534 54.3544 54.3492 -13.7865 75.4374 56.8546 77.1792 12.4677 TIMING: 46587000 CPU: 34921.3, 0.00844971/step Wall: 34921.3, 0.00844971/step, 8.0108 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46587000 1935.3168 10439.6386 6778.3589 95.5746 -67898.8597 -467.5170 0.0000 0.0000 21731.3345 -27386.1533 307.1439 -49117.4878 -27218.8007 309.3519 -64.7577 -40.9222 310669.5698 -5.8396 -5.5399 LDB: ============= START OF LOAD BALANCING ============== 34924.1 LDB: ============== END OF LOAD BALANCING =============== 34924.1 LDB: =============== DONE WITH MIGRATION ================ 34924.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34924.5 LDB: Largest compute 2939 load 0.044421 is 14.8% of average load 0.300328 LDB: Average compute 0.010239 is 3.4% of average load 0.300328 LDB: TIME 34924.5 LOAD: AVG 0.300328 MAX 0.321533 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34924.5 LOAD: AVG 0.300328 MAX 0.321533 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34924.5 LOAD: AVG 0.300328 MAX 0.316505 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34924.5 LDB: =============== DONE WITH MIGRATION ================ 34924.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46587500 121.906 135.868 -202.858 135.868 99.3507 -415.518 -202.858 -415.518 -6.74362 GPRESSURE: 46587500 69.9729 122.903 -269.258 151.399 165.649 -396.466 -137.073 -275.494 34.9836 PRESSAVG: 46587500 -26.3125 56.9651 9.5362 56.9651 -4.22731 0.716805 9.5362 0.716805 26.6578 GPRESSAVG: 46587500 -25.4465 55.6638 9.17803 55.0198 -1.88287 2.44053 8.67132 1.62868 24.8173 TIMING: 46587500 CPU: 34925.5, 0.00843639/step Wall: 34925.5, 0.00843639/step, 7.997 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46587500 1859.9004 10414.3998 6777.5107 73.6649 -67788.9182 -598.3174 0.0000 0.0000 21832.0612 -27429.6987 308.5675 -49261.7599 -27267.4208 310.7908 71.5045 90.2019 312135.4495 -1.2940 -0.8373 PRESSURE: 46588000 -129.773 212.843 288.191 212.843 441.643 -394.786 288.191 -394.786 176.406 GPRESSURE: 46588000 41.1548 201.355 279.189 190.891 399.725 -315.491 318.842 -507.736 145.165 PRESSAVG: 46588000 -38.6634 53.9239 40.112 53.9239 -28.0379 42.2589 40.112 42.2589 6.16748 GPRESSAVG: 46588000 -39.6622 54.4191 40.716 52.2531 -27.8279 40.3568 41.1472 44.8966 7.32718 TIMING: 46588000 CPU: 34929.7, 0.00840825/step Wall: 34929.7, 0.00840824/step, 7.96915 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46588000 1897.2689 10336.2922 6754.3293 80.3344 -67950.5205 -586.9367 0.0000 0.0000 21893.3643 -27575.8682 309.4340 -49469.2325 -27404.8274 308.9877 162.7586 195.3485 310556.3963 -20.1779 -20.0543 PRESSURE: 46588500 -502.076 -139.902 11.5687 -139.902 -272.855 126.738 11.5687 126.738 -305.826 GPRESSURE: 46588500 -485.106 -199.16 136.829 -188.573 -314.533 97.4975 217.853 99.6406 -240.622 PRESSAVG: 46588500 43.4781 -37.9951 49.9424 -37.9951 41.468 35.8934 49.9424 35.8934 10.0685 GPRESSAVG: 46588500 44.6718 -36.8658 51.0033 -36.1004 43.709 38.0756 51.6237 34.6575 9.43408 TIMING: 46588500 CPU: 34933.9, 0.00839763/step Wall: 34933.9, 0.00839763/step, 7.95792 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46588500 1866.4250 10379.3595 6812.2974 85.1318 -67748.4551 -733.0671 0.0000 0.0000 21972.0768 -27366.2317 310.5465 -49338.3085 -27187.5917 308.8196 -360.2524 -346.7536 312607.6290 31.6715 32.6049 LDB: ============= START OF LOAD BALANCING ============== 34937.6 LDB: ============== END OF LOAD BALANCING =============== 34937.6 LDB: =============== DONE WITH MIGRATION ================ 34937.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34937.9 LDB: Largest compute 2961 load 0.043221 is 14.4% of average load 0.299560 LDB: Average compute 0.010238 is 3.4% of average load 0.299560 LDB: TIME 34937.9 LOAD: AVG 0.29956 MAX 0.322881 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34937.9 LOAD: AVG 0.29956 MAX 0.322881 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34937.9 LOAD: AVG 0.29956 MAX 0.315617 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34937.9 LDB: =============== DONE WITH MIGRATION ================ 34938 Info: useSync: 1 useProxySync: 0 PRESSURE: 46589000 323.629 -260.917 -232.723 -260.917 782.951 476.066 -232.723 476.066 25.3079 GPRESSURE: 46589000 544.054 -117.036 -172.766 -167.987 694.836 598.898 -198.639 300.391 -62.9461 PRESSAVG: 46589000 -30.6095 -39.379 85.9794 -39.379 49.2486 14.2059 85.9794 14.2059 18.9577 GPRESSAVG: 46589000 -29.2563 -38.8039 84.5225 -40.8323 48.7453 11.8743 86.8855 13.9433 19.0733 TIMING: 46589000 CPU: 34938.2, 0.00847722/step Wall: 34938.2, 0.00847722/step, 8.03216 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46589000 1829.4804 10369.3837 6828.5402 84.8632 -67951.9430 -522.6648 0.0000 0.0000 21883.1838 -27479.1566 309.2901 -49362.3404 -27301.4537 309.9820 377.2961 391.9816 310439.4877 12.5323 12.8541 PRESSURE: 46589500 -116.743 120.944 495.461 120.944 135.314 -255.106 495.461 -255.106 -219.223 GPRESSURE: 46589500 -260.467 81.6367 381.714 249.443 236.453 -413.837 339.539 -186.008 -81.2868 PRESSAVG: 46589500 7.00317 25.7058 41.3867 25.7058 20.4046 4.47969 41.3867 4.47969 7.03437 GPRESSAVG: 46589500 6.40683 26.3952 42.7162 28.2606 22.4145 5.63591 41.6186 5.52363 5.7439 TIMING: 46589500 CPU: 34942.4, 0.00844551/step Wall: 34942.4, 0.00844551/step, 8.00095 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46589500 1809.0369 10361.7797 6822.4440 85.1937 -67862.7069 -593.8561 0.0000 0.0000 21897.9439 -27480.1649 309.4987 -49378.1088 -27303.2267 309.3367 -66.8841 -35.1002 311074.9448 11.4807 11.5217 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 -198.669 112.488 176.506 112.488 -239.581 166.482 176.506 166.482 712.149 GPRESSURE: 46590000 -180.297 71.2124 196.173 23.1215 -128.86 192.479 208.121 210.816 682.04 PRESSAVG: 46590000 -15.7645 26.4181 -25.2962 26.4181 83.7372 72.8505 -25.2962 72.8505 33.6657 GPRESSAVG: 46590000 -14.577 27.2685 -26.2734 24.1989 81.7748 73.9941 -23.2546 73.439 35.4353 TIMING: 46590000 CPU: 34946.6, 0.00843314/step Wall: 34946.6, 0.00843314/step, 7.98806 hours remaining, 3875.238281 MB of memory 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 1806.2670 10225.9679 6844.1435 84.9665 -67789.2678 -568.3745 0.0000 0.0000 21809.2293 -27587.0681 308.2448 -49396.2974 -27417.2429 308.1874 91.2997 124.2945 311156.9692 33.8795 34.2110 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46590000 LDB: ============= START OF LOAD BALANCING ============== 34951.1 LDB: ============== END OF LOAD BALANCING =============== 34951.1 LDB: =============== DONE WITH MIGRATION ================ 34951.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34951.5 LDB: Largest compute 1282 load 0.043368 is 14.5% of average load 0.298928 LDB: Average compute 0.010239 is 3.4% of average load 0.298928 LDB: TIME 34951.5 LOAD: AVG 0.298928 MAX 0.327472 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34951.5 LOAD: AVG 0.298928 MAX 0.327472 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34951.5 LOAD: AVG 0.298928 MAX 0.315297 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34951.5 LDB: =============== DONE WITH MIGRATION ================ 34951.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46590500 -273.963 195.783 117.339 195.783 -101.227 -77.2863 117.339 -77.2863 52.1695 GPRESSURE: 46590500 -291.128 145.798 143.714 327.555 37.0307 -204.76 117.69 -139.551 26.1419 PRESSAVG: 46590500 12.6719 137.762 -6.66701 137.762 -55.0127 -46.4137 -6.66701 -46.4137 15.1301 GPRESSAVG: 46590500 13.0022 135.723 -6.33868 137.437 -55.3287 -46.8669 -7.60219 -46.4857 14.203 TIMING: 46590500 CPU: 34950.9, 0.00847778/step Wall: 34950.9, 0.00847778/step, 8.02916 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46590500 1917.0371 10255.7895 6819.8771 76.7627 -67696.5855 -658.7880 0.0000 0.0000 22087.2737 -27198.6334 312.1746 -49285.9071 -27021.2744 309.7276 -107.6733 -75.9851 311098.3141 -9.0702 -9.3745 PRESSURE: 46591000 337.516 1.04763 64.712 1.04763 325.788 280.835 64.712 280.835 277.107 GPRESSURE: 46591000 456.782 -23.7299 160.517 255.65 421.456 147.764 220.952 292.255 126.781 PRESSAVG: 46591000 -25.2384 87.1296 -5.47403 87.1296 -9.68699 15.4536 -5.47403 15.4536 5.87217 GPRESSAVG: 46591000 -26.8082 86.8714 -6.47827 85.8464 -9.60208 13.6218 -4.01948 15.48 6.15195 TIMING: 46591000 CPU: 34955.1, 0.00846396/step Wall: 34955.1, 0.00846396/step, 8.0149 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46591000 1864.2399 10330.8294 6844.5857 83.8139 -67803.2076 -540.3302 0.0000 0.0000 21974.3616 -27245.7073 310.5788 -49220.0689 -27071.4384 310.4038 313.4703 335.0060 311299.4765 -9.6844 -10.0861 PRESSURE: 46591500 364.249 338.629 296.692 338.629 250.978 -410.45 296.692 -410.45 -216.416 GPRESSURE: 46591500 429.792 500.462 152.445 208 314.085 -372.16 317.823 -346.865 -272.196 PRESSAVG: 46591500 31.4803 83.4601 20.8856 83.4601 41.0596 -4.45406 20.8856 -4.45406 -31.6478 GPRESSAVG: 46591500 31.4533 83.0071 19.5921 82.9157 41.5565 -5.34039 21.3902 -5.17679 -32.8784 TIMING: 46591500 CPU: 34959.3, 0.00840756/step Wall: 34959.3, 0.00840756/step, 7.96032 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46591500 1917.6514 10313.0515 6811.4701 77.3960 -67787.6145 -617.7379 0.0000 0.0000 21910.4923 -27375.2910 309.6761 -49285.7832 -27202.7467 309.8987 132.9371 157.2269 311355.7212 13.6307 13.3771 LDB: ============= START OF LOAD BALANCING ============== 34964.6 LDB: ============== END OF LOAD BALANCING =============== 34964.6 LDB: =============== DONE WITH MIGRATION ================ 34964.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34965 LDB: Largest compute 89 load 0.042409 is 14.1% of average load 0.300042 LDB: Average compute 0.010239 is 3.4% of average load 0.300042 LDB: TIME 34965 LOAD: AVG 0.300042 MAX 0.325922 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34965 LOAD: AVG 0.300042 MAX 0.325922 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34965 LOAD: AVG 0.300042 MAX 0.316436 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34965 LDB: =============== DONE WITH MIGRATION ================ 34965 Info: useSync: 1 useProxySync: 0 PRESSURE: 46592000 -139.157 316.958 -165.877 316.958 248.18 -58.7945 -165.877 -58.7945 55.1008 GPRESSURE: 46592000 82.3296 189.983 -284.648 330.275 254.552 -159.693 -244.431 -70.3973 -113.421 PRESSAVG: 46592000 25.9283 28.5301 22.3207 28.5301 -13.2976 24.7885 22.3207 24.7885 21.6975 GPRESSAVG: 46592000 26.544 27.9579 23.9209 29.0373 -14.1681 24.812 20.3672 24.8539 22.6394 TIMING: 46592000 CPU: 34963.5, 0.0084796/step Wall: 34963.5, 0.0084796/step, 8.02735 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46592000 1912.5526 10397.5984 6786.9148 87.2887 -67726.2795 -654.9702 0.0000 0.0000 21972.6687 -27224.2266 310.5548 -49196.8952 -27059.7079 309.9516 54.7080 74.4867 310707.0418 11.4427 11.6717 PRESSURE: 46592500 212.739 107.337 -74.6176 107.337 -292.274 -217.478 -74.6176 -217.478 -24.9619 GPRESSURE: 46592500 277.525 87.8485 -40.321 249.553 -227.851 -202.489 -228.148 -87.5085 -41.4177 PRESSAVG: 46592500 10.4179 63.6703 79.6359 63.6703 15.7464 81.0304 79.6359 81.0304 15.2583 GPRESSAVG: 46592500 9.68764 63.1709 81.8992 62.9576 16.4519 81.4278 81.6301 78.4403 15.3603 TIMING: 46592500 CPU: 34967.7, 0.00841113/step Wall: 34967.7, 0.00841113/step, 7.96136 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46592500 1814.8623 10232.2659 6798.0561 90.8631 -67458.6853 -783.8465 0.0000 0.0000 22017.7373 -27288.7471 311.1918 -49306.4843 -27118.6987 309.7298 -34.8326 2.7522 311383.7561 13.8075 13.8333 PRESSURE: 46593000 -893.384 323.972 126.424 323.972 -519.246 -176.152 126.424 -176.152 231.196 GPRESSURE: 46593000 -786.096 558.803 20.8548 121.217 -490.46 -268.227 -12.666 -104.678 172.087 PRESSAVG: 46593000 -23.6076 39.7583 85.2126 39.7583 -3.62243 -5.22289 85.2126 -5.22289 1.77862 GPRESSAVG: 46593000 -24.507 40.7765 86.2469 39.9174 -3.86955 -3.56633 82.5814 -4.88641 3.23332 TIMING: 46593000 CPU: 34972, 0.00844679/step Wall: 34972, 0.00844679/step, 7.99395 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46593000 1876.3734 10413.8608 6856.7857 84.7081 -67862.8005 -508.6512 0.0000 0.0000 21800.4653 -27339.2584 308.1210 -49139.7237 -27167.3389 310.2698 -393.8111 -368.1565 312098.1284 -8.4838 -8.3811 PRESSURE: 46593500 227.634 -61.2008 65.4022 -61.2008 405.1 238.042 65.4022 238.042 -22.5061 GPRESSURE: 46593500 209.764 -93.1467 -39.3383 179.871 482.933 206.732 117.792 19.3982 -53.3484 PRESSAVG: 46593500 -97.9448 29.7148 28.0983 29.7148 72.5892 -18.5333 28.0983 -18.5333 -10.8387 GPRESSAVG: 46593500 -97.915 30.893 26.5937 30.1258 73.5981 -20.8333 30.3192 -17.8408 -11.3217 TIMING: 46593500 CPU: 34976.2, 0.00842779/step Wall: 34976.2, 0.00842779/step, 7.97479 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46593500 1876.6999 10427.0795 6792.2457 90.7815 -67947.8292 -577.0548 0.0000 0.0000 21766.9303 -27571.1471 307.6470 -49338.0774 -27400.4434 309.5260 203.4094 213.1160 310934.8659 -12.0648 -11.8795 LDB: ============= START OF LOAD BALANCING ============== 34978.1 LDB: ============== END OF LOAD BALANCING =============== 34978.1 LDB: =============== DONE WITH MIGRATION ================ 34978.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34978.5 LDB: Largest compute 2961 load 0.042815 is 14.3% of average load 0.300156 LDB: Average compute 0.010233 is 3.4% of average load 0.300156 LDB: TIME 34978.5 LOAD: AVG 0.300156 MAX 0.326157 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34978.5 LOAD: AVG 0.300156 MAX 0.326157 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34978.5 LOAD: AVG 0.300156 MAX 0.315915 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34978.5 LDB: =============== DONE WITH MIGRATION ================ 34978.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46594000 322.825 2.42702 -8.86399 2.42702 11.388 394.489 -8.86399 394.489 591.706 GPRESSURE: 46594000 279.039 -70.8986 -10.3288 90.0372 39.5002 422.314 -91.898 203.813 647.162 PRESSAVG: 46594000 11.9672 83.0522 -1.93233 83.0522 -32.6941 3.13576 -1.93233 3.13576 -21.7104 GPRESSAVG: 46594000 11.05 81.2612 -2.57735 84.698 -31.7849 2.87617 -1.6273 2.5015 -22.1181 TIMING: 46594000 CPU: 34980.4, 0.0084285/step Wall: 34980.4, 0.0084285/step, 7.9743 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46594000 1838.8513 10320.3144 6803.5726 77.1743 -67886.0143 -601.1368 0.0000 0.0000 21847.8566 -27599.3820 308.7908 -49447.2386 -27435.9165 308.6491 308.6398 321.9006 310469.2227 -14.1458 -14.2843 PRESSURE: 46594500 -193.144 -110.123 -223.539 -110.123 155.65 154.879 -223.539 154.879 341.95 GPRESSURE: 46594500 -96.5321 -0.0112879 -97.0123 -42.2604 127.563 179.36 -462.048 148.198 386.428 PRESSAVG: 46594500 -28.3614 -38.555 77.7608 -38.555 -3.86424 3.76425 77.7608 3.76425 18.9702 GPRESSAVG: 46594500 -27.6518 -37.4773 79.5499 -39.7266 -4.15819 1.10141 78.9411 5.25146 20.3128 TIMING: 46594500 CPU: 34984.6, 0.00842383/step Wall: 34984.6, 0.00842383/step, 7.96871 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46594500 1877.9676 10385.6157 6813.7038 69.6929 -67793.3743 -593.9094 0.0000 0.0000 21878.3048 -27361.9988 309.2211 -49240.3036 -27188.6697 308.9139 101.4853 139.1529 311405.2544 -4.4185 -3.8324 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 -76.1471 -378.1 -163.609 -378.1 172.603 124.821 -163.609 124.821 -281.422 GPRESSURE: 46595000 -19.4811 -113.206 26.1186 -305.553 145.944 37.7599 -104.813 40.1758 -216.087 PRESSAVG: 46595000 -8.8324 55.5076 -4.75871 55.5076 13.4451 58.1251 -4.75871 58.1251 10.8925 GPRESSAVG: 46595000 -8.78457 56.5803 -3.28324 53.6357 12.8198 56.823 -4.05429 56.6183 11.6606 TIMING: 46595000 CPU: 34988.8, 0.00851018/step Wall: 34988.8, 0.00851018/step, 8.04921 hours remaining, 3875.238281 MB of memory 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 1860.6611 10423.5495 6825.5406 84.4342 -67767.4967 -564.1697 0.0000 0.0000 21897.8937 -27239.5872 309.4980 -49137.4810 -27070.4920 310.3042 -61.6555 -29.8748 311062.0671 5.1684 5.2319 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46595000 LDB: ============= START OF LOAD BALANCING ============== 34991.7 LDB: ============== END OF LOAD BALANCING =============== 34991.7 LDB: =============== DONE WITH MIGRATION ================ 34991.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34992 LDB: Largest compute 388 load 0.047262 is 15.8% of average load 0.298266 LDB: Average compute 0.010176 is 3.4% of average load 0.298266 LDB: TIME 34992 LOAD: AVG 0.298266 MAX 0.325467 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 34992 LOAD: AVG 0.298266 MAX 0.325467 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 34992 LOAD: AVG 0.298266 MAX 0.313906 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 34992 LDB: =============== DONE WITH MIGRATION ================ 34992 Info: useSync: 1 useProxySync: 0 PRESSURE: 46595500 -843.222 -59.0707 -78.5084 -59.0707 275.707 -319.092 -78.5084 -319.092 734.729 GPRESSURE: 46595500 -559.58 -76.8537 -19.097 -26.0326 175.951 -448.894 94.467 -38.8031 600.375 PRESSAVG: 46595500 -22.8194 51.0728 25.6643 51.0728 15.5954 -24.1514 25.6643 -24.1514 -35.36 GPRESSAVG: 46595500 -22.4739 50.4663 25.1105 50.6397 17.2085 -22.9996 26.4018 -23.5805 -35.0869 TIMING: 46595500 CPU: 34993.1, 0.00841176/step Wall: 34993.1, 0.00841176/step, 7.95496 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46595500 1900.9892 10249.2378 6853.1067 74.5735 -67887.5123 -502.6940 0.0000 0.0000 22191.0612 -27121.2378 313.6415 -49312.2990 -26946.3040 311.4849 55.7380 72.2484 311040.6628 -14.1947 -13.4508 PRESSURE: 46596000 233.839 -339.475 234.88 -339.475 -535.809 -40.9715 234.88 -40.9715 -694.395 GPRESSURE: 46596000 183.397 -310.166 470.818 -367.142 -511.248 -150.791 -97.0898 -62.8475 -596.983 PRESSAVG: 46596000 5.18673 -1.72265 10.3609 -1.72265 11.7148 25.789 10.3609 25.789 41.4036 GPRESSAVG: 46596000 6.5704 -4.06391 9.40225 -1.13851 13.1747 23.5186 9.80111 27.4611 41.3551 TIMING: 46596000 CPU: 34997.3, 0.00839481/step Wall: 34997.3, 0.00839481/step, 7.93776 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46596000 1889.2208 10488.9730 6842.3149 88.0194 -67868.9644 -647.9639 0.0000 0.0000 22029.1909 -27179.2093 311.3537 -49208.4002 -27011.2534 310.7665 -332.1218 -308.2781 312075.4661 19.4350 20.3668 PRESSURE: 46596500 -25.8029 -260.287 -373.954 -260.287 -574.146 -201.454 -373.954 -201.454 123.038 GPRESSURE: 46596500 -204.539 -274.736 -370.052 -254.454 -400.017 -146.57 -13.1652 -170.173 220.934 PRESSAVG: 46596500 61.1506 36.0196 -15.571 36.0196 -20.469 11.0821 -15.571 11.0821 -1.77937 GPRESSAVG: 46596500 59.5632 37.4617 -16.8366 33.2547 -20.3852 12.2005 -16.1057 10.328 -0.944894 TIMING: 46596500 CPU: 35001.5, 0.00850813/step Wall: 35001.5, 0.00850813/step, 8.04373 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46596500 1907.6968 10407.0184 6805.9195 90.2479 -67437.5995 -588.7372 0.0000 0.0000 21811.5359 -27003.9181 308.2774 -48815.4540 -26840.1844 311.5075 -158.9701 -127.8739 311748.7352 12.9674 12.7444 LDB: ============= START OF LOAD BALANCING ============== 35005.2 LDB: ============== END OF LOAD BALANCING =============== 35005.2 LDB: =============== DONE WITH MIGRATION ================ 35005.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35005.5 LDB: Largest compute 1282 load 0.042178 is 14.1% of average load 0.298102 LDB: Average compute 0.010215 is 3.4% of average load 0.298102 LDB: TIME 35005.5 LOAD: AVG 0.298102 MAX 0.329582 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35005.5 LOAD: AVG 0.298102 MAX 0.329582 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35005.5 LOAD: AVG 0.298102 MAX 0.314473 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35005.5 LDB: =============== DONE WITH MIGRATION ================ 35005.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46597000 525.324 200.885 91.1213 200.885 -34.9733 -72.7269 91.1213 -72.7269 -70.7427 GPRESSURE: 46597000 569.523 119.626 121.355 -25.308 -26.3617 199.319 114.879 -106.581 -15.4452 PRESSAVG: 46597000 15.1877 -9.13488 1.29024 -9.13488 -15.4591 -29.6913 1.29024 -29.6913 -9.39046 GPRESSAVG: 46597000 12.6699 -11.7644 0.803597 -7.62382 -16.1203 -31.1189 2.26997 -30.3227 -8.37447 TIMING: 46597000 CPU: 35005.7, 0.00848033/step Wall: 35005.7, 0.00848033/step, 8.01627 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46597000 1862.8858 10284.0355 6817.6985 89.6812 -67682.8341 -554.7588 0.0000 0.0000 22143.0209 -27040.2709 312.9625 -49183.2918 -26862.6523 312.0295 139.8693 175.9054 311891.2155 -3.2206 -3.9416 PRESSURE: 46597500 221.706 -202.803 202.081 -202.803 -845.792 -124.839 202.081 -124.839 784.751 GPRESSURE: 46597500 378.537 -113.513 327.874 -281.248 -785.447 -126.531 281.778 -90.5111 649.322 PRESSAVG: 46597500 30.3612 -24.7973 10.8257 -24.7973 -11.7089 107.514 10.8257 107.514 -9.67843 GPRESSAVG: 46597500 31.7386 -22.6573 11.0802 -26.8182 -12.3717 107.973 11.4175 108.468 -9.33045 TIMING: 46597500 CPU: 35009.9, 0.00836672/step Wall: 35009.9, 0.00836672/step, 7.90771 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46597500 1864.1625 10517.6374 6808.7766 91.1714 -67796.4468 -581.8731 0.0000 0.0000 21998.7267 -27097.8452 310.9231 -49096.5719 -26922.2240 311.2239 53.5550 80.8037 311280.2720 2.9913 3.3455 PRESSURE: 46598000 732.749 215.856 25.1961 215.856 680.057 -26.2114 25.1961 -26.2114 534.362 GPRESSURE: 46598000 739.127 165.683 72.3973 168.806 644.693 84.8771 -79.2684 -111.337 565.62 PRESSAVG: 46598000 58.5394 16.8114 78.1368 16.8114 -16.227 -17.1731 78.1368 -17.1731 -19.4094 GPRESSAVG: 46598000 59.2442 16.7845 76.9141 17.3452 -17.0974 -17.3355 75.8715 -18.4173 -18.5587 TIMING: 46598000 CPU: 35014.1, 0.0083901/step Wall: 35014.1, 0.0083901/step, 7.92865 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46598000 1831.2545 10374.8931 6864.1357 86.1738 -67955.2183 -461.5599 0.0000 0.0000 21981.9065 -27278.4144 310.6854 -49260.3209 -27100.5683 310.2801 649.0561 649.8135 310463.8502 7.6343 7.8627 LDB: ============= START OF LOAD BALANCING ============== 35018.6 LDB: ============== END OF LOAD BALANCING =============== 35018.6 LDB: =============== DONE WITH MIGRATION ================ 35018.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35018.9 LDB: Largest compute 2961 load 0.043135 is 14.4% of average load 0.299850 LDB: Average compute 0.010255 is 3.4% of average load 0.299850 LDB: TIME 35019 LOAD: AVG 0.29985 MAX 0.323971 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35019 LOAD: AVG 0.29985 MAX 0.323971 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35019 LOAD: AVG 0.29985 MAX 0.31633 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35019 LDB: =============== DONE WITH MIGRATION ================ 35019 Info: useSync: 1 useProxySync: 0 PRESSURE: 46598500 608.984 113.11 -216.84 113.11 194.12 324.137 -216.84 324.137 514.161 GPRESSURE: 46598500 534.493 -14.151 -163.576 249.078 181.51 312.345 -167.179 226.501 639.224 PRESSAVG: 46598500 25.6598 51.9886 -19.9796 51.9886 -25.7077 44.7548 -19.9796 44.7548 16.1752 GPRESSAVG: 46598500 26.1998 53.2379 -22.3421 51.8292 -27.0765 45.9242 -19.341 44.5295 15.9309 TIMING: 46598500 CPU: 35018.3, 0.00841662/step Wall: 35018.3, 0.00841662/step, 7.95254 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46598500 1834.3664 10397.0732 6819.1212 82.3167 -68020.0036 -460.8324 0.0000 0.0000 21982.6482 -27365.3103 310.6959 -49347.9585 -27184.0310 310.3779 439.0885 451.7426 310180.2607 5.3758 5.0181 PRESSURE: 46599000 143.639 -126.823 96.1683 -126.823 767.01 8.85674 96.1683 8.85674 -115.756 GPRESSURE: 46599000 140.607 -98.7361 140.502 161.907 618.085 -225.301 199.369 184.174 151.718 PRESSAVG: 46599000 6.41655 -31.1757 -54.5512 -31.1757 13.8968 50.1179 -54.5512 50.1179 23.7467 GPRESSAVG: 46599000 5.49766 -29.9215 -53.2136 -33.759 12.8593 48.3748 -55.9656 49.8062 23.4837 TIMING: 46599000 CPU: 35022.5, 0.00837185/step Wall: 35022.5, 0.00837185/step, 7.90907 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46599000 1843.8041 10404.7105 6808.3325 90.5616 -67819.6243 -585.4690 0.0000 0.0000 22072.7852 -27184.8994 311.9699 -49257.6846 -27011.0245 310.2805 264.9640 303.4701 311256.5080 14.6867 13.9469 PRESSURE: 46599500 332.776 -40.4642 -186.601 -40.4642 -308.229 156.035 -186.601 156.035 199.884 GPRESSURE: 46599500 204.941 151.288 25.9037 -86.2473 -274.395 131.61 -397.446 -95.7872 327.848 PRESSAVG: 46599500 -10.2346 -3.79612 -37.6426 -3.79612 9.93694 25.9177 -37.6426 25.9177 22.0223 GPRESSAVG: 46599500 -8.75139 -4.49073 -37.3036 -2.35516 9.41027 28.1079 -36.7843 25.7624 22.2672 TIMING: 46599500 CPU: 35026.7, 0.00839509/step Wall: 35026.7, 0.00839509/step, 7.92986 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46599500 1893.4669 10508.8058 6811.3315 85.2010 -67897.5080 -578.2966 0.0000 0.0000 22144.5908 -27032.4086 312.9847 -49176.9994 -26853.8431 311.6714 74.8102 86.1317 311242.8123 7.2415 7.6420 LDB: ============= START OF LOAD BALANCING ============== 35032 LDB: ============== END OF LOAD BALANCING =============== 35032 LDB: =============== DONE WITH MIGRATION ================ 35032 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35032.4 LDB: Largest compute 87 load 0.041815 is 14.0% of average load 0.298533 LDB: Average compute 0.010168 is 3.4% of average load 0.298533 LDB: TIME 35032.4 LOAD: AVG 0.298533 MAX 0.321682 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35032.4 LOAD: AVG 0.298533 MAX 0.321682 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35032.4 LOAD: AVG 0.298533 MAX 0.313801 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35032.4 LDB: =============== DONE WITH MIGRATION ================ 35032.4 Info: useSync: 1 useProxySync: 0 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 -263.256 -135.529 -25.7428 -135.529 223.345 55.9627 -25.7428 55.9627 -454.82 GPRESSURE: 46600000 -302.443 -326.925 54.438 -237.238 182.516 203.563 -69.6468 127.198 -396.452 PRESSAVG: 46600000 -71.2775 -71.7463 -11.6148 -71.7463 44.3014 1.03883 -11.6148 1.03883 5.88551 GPRESSAVG: 46600000 -73.6592 -73.1958 -9.87928 -73.392 44.3254 0.390384 -10.0003 0.750094 3.51552 TIMING: 46600000 CPU: 35031, 0.00854517/step Wall: 35031, 0.00854517/step, 8.07044 hours remaining, 3875.238281 MB of memory 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 1848.6227 10307.5102 6770.0579 101.3882 -67787.6007 -746.9650 0.0000 0.0000 22109.1858 -27397.8009 312.4843 -49506.9868 -27221.9344 311.0985 -164.9105 -172.1262 311222.4860 -7.0302 -8.6061 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46600000 PRESSURE: 46600500 -125.545 53.0406 128.54 53.0406 313.601 106 128.54 106 -479.377 GPRESSURE: 46600500 -103.634 104.866 187.596 -64.8107 286.86 111.61 130.46 -113.396 -369.01 PRESSAVG: 46600500 -30.8154 -42.8558 19.04 -42.8558 41.5422 5.33744 19.04 5.33744 -19.1173 GPRESSAVG: 46600500 -31.3616 -40.6637 20.0614 -43.6116 41.3148 4.27016 19.4687 4.47281 -18.8097 TIMING: 46600500 CPU: 35035.2, 0.00834344/step Wall: 35035.2, 0.00834344/step, 7.87876 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46600500 1885.5920 10379.4576 6853.9733 88.1441 -67908.5359 -486.8792 0.0000 0.0000 22014.6055 -27173.6424 311.1476 -49188.2480 -27007.7667 311.0446 -97.1069 -61.9280 310718.8017 -2.7968 -2.9522 PRESSURE: 46601000 87.0906 41.4136 -16.6186 41.4136 -232.796 396.398 -16.6186 396.398 194.01 GPRESSURE: 46601000 6.63604 22.1061 -52.5569 201.924 -193.645 354.339 -165.563 119.272 264.859 PRESSAVG: 46601000 -49.0382 4.7862 -7.02766 4.7862 7.68103 4.60529 -7.02766 4.60529 -41.3458 GPRESSAVG: 46601000 -49.9306 4.91227 -6.7167 4.79083 7.02986 4.83745 -6.87131 3.75032 -40.8643 TIMING: 46601000 CPU: 35039.4, 0.00838143/step Wall: 35039.4, 0.00838143/step, 7.91346 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46601000 1861.7904 10397.7884 6796.2323 89.0392 -67941.6413 -485.7354 0.0000 0.0000 21931.9418 -27350.5846 309.9792 -49282.5264 -27178.4546 310.5155 16.1015 25.9498 312290.2855 -27.5677 -27.9217 PRESSURE: 46601500 -95.643 233.205 164.841 233.205 5.10875 209.932 164.841 209.932 351.65 GPRESSURE: 46601500 -17.2654 -75.4131 146.633 436.57 94.9509 254.451 -239.459 287.475 201.823 PRESSAVG: 46601500 -82.1518 8.93502 -4.3712 8.93502 77.0259 -5.89184 -4.3712 -5.89184 -9.1186 GPRESSAVG: 46601500 -80.1677 8.71778 -5.36998 8.38614 74.5817 -5.07132 -2.17402 -4.74796 -10.9943 TIMING: 46601500 CPU: 35043.5, 0.00836613/step Wall: 35043.5, 0.00836613/step, 7.89786 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46601500 1824.7627 10323.9007 6821.7166 82.7414 -67958.6933 -525.2772 0.0000 0.0000 22108.4403 -27322.4088 312.4738 -49430.8491 -27152.6698 309.6781 87.0384 93.1695 310699.8819 -4.7482 -5.5267 LDB: ============= START OF LOAD BALANCING ============== 35045.5 LDB: ============== END OF LOAD BALANCING =============== 35045.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35045.5 LDB: ============= START OF LOAD BALANCING ============== 35045.8 LDB: Largest compute 2961 load 0.041390 is 13.8% of average load 0.299823 LDB: Average compute 0.010210 is 3.4% of average load 0.299823 LDB: TIME 35045.8 LOAD: AVG 0.299823 MAX 0.322591 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35045.8 LOAD: AVG 0.299823 MAX 0.322591 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35045.8 LOAD: AVG 0.299823 MAX 0.31611 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35045.9 LDB: =============== DONE WITH MIGRATION ================ 35045.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46602000 -71.3295 258.984 -197.074 258.984 566.494 -137.038 -197.074 -137.038 809.19 GPRESSURE: 46602000 -71.6014 441.1 -204.383 331.9 581.915 23.3859 -290.011 -234.945 710.247 PRESSAVG: 46602000 -134.4 40.5971 -13.4702 40.5971 89.5946 28.4288 -13.4702 28.4288 14.128 GPRESSAVG: 46602000 -134.986 39.6418 -12.1451 40.1691 89.5701 30.3116 -13.3856 29.1903 12.8255 TIMING: 46602000 CPU: 35047.8, 0.00843213/step Wall: 35047.8, 0.00843213/step, 7.95899 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46602000 1869.7535 10324.0390 6819.6702 84.4940 -67780.5095 -519.8337 0.0000 0.0000 22019.0410 -27183.3455 311.2103 -49202.3865 -27007.5480 310.7571 434.7850 406.8533 311465.7736 -10.2258 -10.8635 PRESSURE: 46602500 327.333 79.759 80.402 79.759 -73.9712 -226.45 80.402 -226.45 -242.72 GPRESSURE: 46602500 310.158 267.255 71.6748 110.834 -29.519 -59.7693 346.011 -233.621 -271.928 PRESSAVG: 46602500 -55.9395 35.523 40.8435 35.523 34.8592 -20.4015 40.8435 -20.4015 28.1528 GPRESSAVG: 46602500 -56.9297 36.6004 38.9339 34.4586 35.1607 -20.2918 41.4806 -19.8979 28.2303 TIMING: 46602500 CPU: 35051.9, 0.00836516/step Wall: 35051.9, 0.00836516/step, 7.89462 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46602500 1878.0525 10300.9795 6805.6991 97.4501 -67994.1723 -498.3996 0.0000 0.0000 21971.3371 -27439.0534 310.5360 -49410.3905 -27275.8873 310.3279 3.5473 2.9038 309064.9044 2.3575 2.1538 PRESSURE: 46603000 205.33 -138.681 424.993 -138.681 -65.8382 299.735 424.993 299.735 -270.507 GPRESSURE: 46603000 394.36 -60.5693 412.396 -80.9379 -99.2011 335.989 488.805 231.385 -215.991 PRESSAVG: 46603000 10.9383 -4.02984 -7.46449 -4.02984 -27.8459 -40.3708 -7.46449 -40.3708 -5.00296 GPRESSAVG: 46603000 10.8616 -5.32734 -7.78951 -3.12561 -27.3057 -41.2852 -8.44709 -40.3552 -4.90829 TIMING: 46603000 CPU: 35056.2, 0.00847365/step Wall: 35056.2, 0.00847365/step, 7.99583 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46603000 1884.0674 10150.9723 6803.0209 80.8791 -67862.3672 -591.7291 0.0000 0.0000 21907.1736 -27627.9830 309.6292 -49535.1565 -27452.7251 308.9329 -43.6716 26.3894 309720.8924 -7.3035 -7.1174 LDB: ============= START OF LOAD BALANCING ============== 35059 LDB: ============== END OF LOAD BALANCING =============== 35059 LDB: =============== DONE WITH MIGRATION ================ 35059 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35059.3 LDB: Largest compute 1260 load 0.044125 is 14.7% of average load 0.301150 LDB: Average compute 0.010286 is 3.4% of average load 0.301150 LDB: TIME 35059.3 LOAD: AVG 0.30115 MAX 0.325453 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35059.3 LOAD: AVG 0.30115 MAX 0.325453 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35059.3 LOAD: AVG 0.30115 MAX 0.317403 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35059.3 LDB: =============== DONE WITH MIGRATION ================ 35059.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46603500 52.6678 266.283 362.013 266.283 -132.056 -237.819 362.013 -237.819 425.787 GPRESSURE: 46603500 53.7007 97.2239 408.288 256.383 -130.525 -313.678 213.951 -268.644 504.603 PRESSAVG: 46603500 -56.0883 -59.0084 -28.7998 -59.0084 20.7344 -63.1825 -28.7998 -63.1825 42.5696 GPRESSAVG: 46603500 -55.3631 -58.978 -28.3461 -59.8635 18.6447 -61.0921 -28.5915 -62.5946 42.0969 TIMING: 46603500 CPU: 35060.4, 0.00847548/step Wall: 35060.4, 0.00847548/step, 7.99638 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46603500 1875.2881 10141.8456 6803.0178 97.2245 -67913.9296 -489.5358 0.0000 0.0000 21832.2791 -27653.8103 308.5706 -49486.0894 -27468.9221 308.8340 115.4661 142.5928 310536.2667 2.4053 1.7928 PRESSURE: 46604000 -66.3245 112.33 243.448 112.33 -166.569 135.451 243.448 135.451 -149.217 GPRESSURE: 46604000 -131.861 370.259 232.241 -27.3909 75.3737 112.864 454.673 160.525 -234.512 PRESSAVG: 46604000 -98.161 -21.0289 -0.636159 -21.0289 61.2604 -12.098 -0.636159 -12.098 13.8654 GPRESSAVG: 46604000 -97.7682 -20.329 -0.0464881 -21.8709 62.6577 -11.9363 -0.921594 -14.018 15.0285 TIMING: 46604000 CPU: 35064.6, 0.00845182/step Wall: 35064.6, 0.00845183/step, 7.97289 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46604000 1889.6140 10296.6717 6838.0994 79.0968 -67819.8180 -721.1328 0.0000 0.0000 21833.9063 -27603.5626 308.5936 -49437.4688 -27433.1732 309.0081 -127.3701 -96.9999 311001.2491 -7.6784 -6.6940 PRESSURE: 46604500 -375.369 395.539 -214.341 395.539 510.703 105.428 -214.341 105.428 113.411 GPRESSURE: 46604500 -250.055 163.044 -408.596 227.293 478.174 50.3427 -80.9628 139.93 106.366 PRESSAVG: 46604500 1.03477 -36.4161 -38.2336 -36.4161 44.5648 25.3829 -38.2336 25.3829 13.5828 GPRESSAVG: 46604500 0.716494 -38.5389 -38.414 -34.5441 44.7114 24.2454 -38.013 26.8072 12.9558 TIMING: 46604500 CPU: 35068.8, 0.00839553/step Wall: 35068.8, 0.00839552/step, 7.91861 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46604500 1841.1121 10264.8563 6806.8214 80.6205 -67960.7933 -608.7296 0.0000 0.0000 21822.8100 -27753.3025 308.4368 -49576.1126 -27588.4868 309.1721 82.9150 111.4952 310426.2538 19.7274 19.4612 LDB: ============= START OF LOAD BALANCING ============== 35072.5 LDB: ============== END OF LOAD BALANCING =============== 35072.5 LDB: =============== DONE WITH MIGRATION ================ 35072.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35072.8 LDB: Largest compute 1282 load 0.043281 is 14.5% of average load 0.297785 LDB: Average compute 0.010192 is 3.4% of average load 0.297785 LDB: TIME 35072.8 LOAD: AVG 0.297785 MAX 0.321658 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35072.8 LOAD: AVG 0.297785 MAX 0.321658 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35072.8 LOAD: AVG 0.297785 MAX 0.314133 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35072.8 LDB: =============== DONE WITH MIGRATION ================ 35072.8 Info: useSync: 1 useProxySync: 0 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 -453.714 -228.054 218.686 -228.054 -132.745 553.734 218.686 553.734 60.5427 GPRESSURE: 46605000 -312.868 -166.725 155.789 -201.836 -196.765 544.847 267.341 492.551 45.3625 PRESSAVG: 46605000 -47.6433 -21.8995 -21.565 -21.8995 7.77539 21.7467 -21.565 21.7467 -0.653642 GPRESSAVG: 46605000 -46.7736 -22.3473 -22.9917 -20.2622 7.16954 20.1043 -21.1353 23.1145 -0.869507 TIMING: 46605000 CPU: 35073.1, 0.00845426/step Wall: 35073.1, 0.00845426/step, 7.97284 hours remaining, 3875.238281 MB of memory 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 1896.2382 10298.8840 6810.2173 83.7703 -67730.8774 -722.0561 0.0000 0.0000 21791.2681 -27572.5557 307.9910 -49363.8238 -27398.8909 308.0486 -175.3056 -154.7568 311913.2571 -13.5072 -13.4912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46605000 PRESSURE: 46605500 -993.347 -50.5251 -264.144 -50.5251 255.86 83.2742 -264.144 83.2742 -545.719 GPRESSURE: 46605500 -816.445 -29.2298 -303.858 -23.4172 70.872 -77.501 -360.083 139.903 -482.186 PRESSAVG: 46605500 -68.311 -20.2607 -46.9828 -20.2607 52.981 18.8177 -46.9828 18.8177 0.191451 GPRESSAVG: 46605500 -69.5335 -21.5936 -46.8843 -21.8968 52.5718 22.7884 -47.593 18.1375 -0.00289218 TIMING: 46605500 CPU: 35077.3, 0.00847278/step Wall: 35077.3, 0.00847278/step, 7.98912 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46605500 1840.1076 10508.9467 6880.7241 83.0871 -67937.7447 -673.9814 0.0000 0.0000 21697.3417 -27601.5188 306.6635 -49298.8605 -27439.4091 308.4958 -427.7353 -409.2530 311279.5246 -5.0462 -5.6549 PRESSURE: 46606000 -153.658 -142.195 -93.0187 -142.195 -399.161 84.9875 -93.0187 84.9875 -348.867 GPRESSURE: 46606000 -43.6308 -174.05 -124.726 18.3185 -367.09 -53.7787 107.757 155.086 -388.715 PRESSAVG: 46606000 -4.15039 23.9022 18.921 23.9022 -16.2246 -3.06012 18.921 -3.06012 11.9703 GPRESSAVG: 46606000 -3.77981 26.0471 17.7202 23.5425 -15.7692 -3.92663 21.1665 -3.31974 12.2682 TIMING: 46606000 CPU: 35081.5, 0.00841885/step Wall: 35081.5, 0.00841885/step, 7.93711 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46606000 1855.0300 10358.2096 6837.8548 82.3022 -67861.4817 -637.0115 0.0000 0.0000 22029.8180 -27335.2787 311.3626 -49365.0967 -27156.2540 309.6558 -300.5620 -266.4788 312190.6719 -2.8016 -2.4269 LDB: ============= START OF LOAD BALANCING ============== 35086 LDB: ============== END OF LOAD BALANCING =============== 35086 LDB: =============== DONE WITH MIGRATION ================ 35086 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35086.3 LDB: Largest compute 1150 load 0.042418 is 14.1% of average load 0.300351 LDB: Average compute 0.010224 is 3.4% of average load 0.300351 LDB: TIME 35086.3 LOAD: AVG 0.300351 MAX 0.324372 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35086.3 LOAD: AVG 0.300351 MAX 0.324372 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35086.3 LOAD: AVG 0.300351 MAX 0.316643 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35086.3 LDB: =============== DONE WITH MIGRATION ================ 35086.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46606500 -306.711 212.195 79.9185 212.195 321.794 -69.7721 79.9185 -69.7721 132.023 GPRESSURE: 46606500 -19.9285 224.054 146.949 244.047 205.099 -236.286 -1.84036 -105.855 0.0717176 PRESSAVG: 46606500 11.0218 35.5562 -28.3678 35.5562 22.0564 16.8309 -28.3678 16.8309 17.657 GPRESSAVG: 46606500 9.99712 35.099 -26.8719 36.0218 22.6215 17.8271 -30.9017 17.1715 18.0961 TIMING: 46606500 CPU: 35085.7, 0.00844059/step Wall: 35085.7, 0.00844059/step, 7.95642 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46606500 1855.3613 10338.7851 6859.0566 79.2247 -67775.9523 -599.4469 0.0000 0.0000 21831.3981 -27411.5733 308.5582 -49242.9715 -27242.4255 310.0524 49.0355 61.7473 311595.7704 16.9117 16.9049 PRESSURE: 46607000 336.662 139.963 -52.9958 139.963 -97.6408 159.358 -52.9958 159.358 -240.412 GPRESSURE: 46607000 425.198 81.2424 -253.152 175.753 -71.706 228.149 213.461 181.829 -387.676 PRESSAVG: 46607000 36.6108 17.7255 -48.0009 17.7255 22.031 61.6304 -48.0009 61.6304 14.8284 GPRESSAVG: 46607000 37.2509 19.0846 -48.3069 16.3923 21.4837 62.2896 -47.8718 61.6592 14.3238 TIMING: 46607000 CPU: 35089.9, 0.00844279/step Wall: 35089.9, 0.00844279/step, 7.95733 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46607000 1885.7297 10335.8336 6885.6678 94.5502 -67664.0711 -615.0400 0.0000 0.0000 22090.7169 -26986.6128 312.2233 -49077.3297 -26808.5549 309.9847 -0.4636 -11.3947 312268.9364 24.4901 24.3528 PRESSURE: 46607500 -874.959 71.1725 423.6 71.1725 293.763 232.006 423.6 232.006 -117.152 GPRESSURE: 46607500 -662.108 168.403 356.706 115.039 144.171 167.218 484.631 292.135 -143.494 PRESSAVG: 46607500 -32.1789 -3.9101 39.1369 -3.9101 7.92033 22.64 39.1369 22.64 0.594031 GPRESSAVG: 46607500 -31.4294 -5.44661 39.8419 -3.36272 8.093 23.3114 36.7358 23.0959 1.01051 TIMING: 46607500 CPU: 35094.2, 0.00841709/step Wall: 35094.2, 0.00841709/step, 7.93194 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46607500 1914.6482 10389.1477 6874.2431 89.7403 -67875.9647 -530.8859 0.0000 0.0000 21994.1971 -27144.8743 310.8591 -49139.0714 -26972.1316 311.1161 -232.7827 -220.4769 310951.0926 -7.8882 -7.4420 LDB: ============= START OF LOAD BALANCING ============== 35099.5 LDB: ============== END OF LOAD BALANCING =============== 35099.5 LDB: =============== DONE WITH MIGRATION ================ 35099.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35099.8 LDB: Largest compute 140 load 0.044029 is 14.7% of average load 0.299724 LDB: Average compute 0.010242 is 3.4% of average load 0.299724 LDB: TIME 35099.8 LOAD: AVG 0.299724 MAX 0.323971 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35099.8 LOAD: AVG 0.299724 MAX 0.323971 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35099.8 LOAD: AVG 0.299724 MAX 0.316203 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35099.8 LDB: =============== DONE WITH MIGRATION ================ 35099.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46608000 -71.6303 -41.584 280.709 -41.584 58.7271 45.5242 280.709 45.5242 -533.323 GPRESSURE: 46608000 -168.708 119.292 386.301 -122.036 71.6728 55.9383 184.704 194.106 -350.57 PRESSAVG: 46608000 -103.038 -5.70882 0.186737 -5.70882 15.9581 35.0941 0.186737 35.0941 -4.87476 GPRESSAVG: 46608000 -102.877 -3.05724 -3.00789 -6.56876 15.6538 32.6534 -0.254175 34.2768 -5.33811 TIMING: 46608000 CPU: 35098.4, 0.00843848/step Wall: 35098.4, 0.00843848/step, 7.95092 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46608000 1860.7213 10309.7233 6799.3763 91.9001 -67586.0568 -808.8788 0.0000 0.0000 21909.3541 -27423.8605 309.6600 -49333.2146 -27254.2104 309.7674 -182.0753 -149.2019 311764.1571 -30.6515 -30.8537 PRESSURE: 46608500 330.35 -303.274 11.2937 -303.274 -1.18143 65.2426 11.2937 65.2426 -220.676 GPRESSURE: 46608500 447.117 -251.788 -2.98906 -370.718 75.6179 104.018 -224.299 63.4262 -303.577 PRESSAVG: 46608500 -60.0354 17.358 36.4614 17.358 -1.73496 45.4023 36.4614 45.4023 -2.92178 GPRESSAVG: 46608500 -58.7025 17.2003 38.4769 18.7993 -4.09847 46.5028 37.1416 44.7523 -1.68581 TIMING: 46608500 CPU: 35102.6, 0.00843816/step Wall: 35102.6, 0.00843816/step, 7.94945 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46608500 1831.1203 10369.9561 6854.5041 78.4161 -67962.4959 -393.9193 0.0000 0.0000 22010.9700 -27211.4486 311.0962 -49222.4186 -27034.0449 310.0773 36.1643 73.0527 311391.2522 -21.5640 -21.4956 PRESSURE: 46609000 -1238.54 296.156 57.803 296.156 -396.318 -55.9263 57.803 -55.9263 -340.949 GPRESSURE: 46609000 -1054.64 204.672 78.6262 179.061 -443.143 33.2505 128.954 61.5664 -422.018 PRESSAVG: 46609000 -10.0794 -6.73207 0.760548 -6.73207 -11.7062 44.4533 0.760548 44.4533 23.5206 GPRESSAVG: 46609000 -9.58527 -7.28427 3.68289 -5.67796 -9.50818 43.9788 -0.629806 44.5573 23.0284 TIMING: 46609000 CPU: 35106.8, 0.0084597/step Wall: 35106.8, 0.0084597/step, 7.96857 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46609000 1878.8558 10401.7794 6753.4445 76.8083 -67622.2407 -724.3780 0.0000 0.0000 22077.8274 -27157.9033 312.0411 -49235.7307 -26975.4308 310.4549 -658.6039 -639.9333 313332.3033 0.5784 1.3117 PRESSURE: 46609500 566.249 -182.57 -134.797 -182.57 -99.5084 -20.6333 -134.797 -20.6333 -385.488 GPRESSURE: 46609500 364.426 -238.446 -59.2552 -55.1253 -57.7706 132.833 -297.497 118.629 -198.961 PRESSAVG: 46609500 15.901 -10.4129 -4.25255 -10.4129 23.2746 -28.4641 -4.25255 -28.4641 5.11353 GPRESSAVG: 46609500 15.8714 -9.29615 -3.57405 -9.0445 23.0703 -29.789 -0.941819 -29.0706 5.29258 TIMING: 46609500 CPU: 35111, 0.00842368/step Wall: 35111, 0.00842368/step, 7.93347 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46609500 1888.0457 10267.0332 6764.7200 96.3344 -67890.9317 -454.9411 0.0000 0.0000 21983.7413 -27345.9984 310.7113 -49329.7397 -27167.1175 310.4772 27.0843 35.8979 311531.6010 14.7630 14.7448 LDB: ============= START OF LOAD BALANCING ============== 35113 LDB: ============== END OF LOAD BALANCING =============== 35113 LDB: =============== DONE WITH MIGRATION ================ 35113 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35113.3 LDB: Largest compute 3054 load 0.044752 is 15.0% of average load 0.299182 LDB: Average compute 0.010221 is 3.4% of average load 0.299182 LDB: TIME 35113.3 LOAD: AVG 0.299182 MAX 0.325311 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35113.4 LOAD: AVG 0.299182 MAX 0.325311 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35113.4 LOAD: AVG 0.299182 MAX 0.315478 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35113.4 LDB: =============== DONE WITH MIGRATION ================ 35113.4 Info: useSync: 1 useProxySync: 0 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 -104.481 264.816 94.9767 264.816 8.4113 -15.108 94.9767 -15.108 800.15 GPRESSURE: 46610000 18.2854 210.861 156.153 50.7036 70.617 120.1 142.764 85.8605 631.232 PRESSAVG: 46610000 -29.6431 -33.0113 -27.6663 -33.0113 4.47258 31.9039 -27.6663 31.9039 -4.63342 GPRESSAVG: 46610000 -28.5778 -32.813 -29.1337 -31.0949 3.93626 33.1172 -28.8935 28.3554 -5.02393 TIMING: 46610000 CPU: 35115.3, 0.00848115/step Wall: 35115.3, 0.00848115/step, 7.98642 hours remaining, 3875.238281 MB of memory 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 1826.3460 10264.8015 6851.7707 77.0716 -67902.3037 -406.5696 0.0000 0.0000 21948.0420 -27340.8416 310.2068 -49288.8836 -27180.7240 309.6769 234.6935 240.0449 309990.8554 -9.9347 -9.8885 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46610000 PRESSURE: 46610500 75.1202 -220.883 80.2341 -220.883 -9.3795 -585.683 80.2341 -585.683 689.987 GPRESSURE: 46610500 163.064 153.047 62.9812 -305.534 68.5385 -514.552 22.3771 -708.209 590.604 PRESSAVG: 46610500 62.7841 41.6833 29.0428 41.6833 11.7452 -2.04046 29.0428 -2.04046 4.67418 GPRESSAVG: 46610500 62.9533 38.3232 27.7286 41.9524 11.2441 -2.141 29.1115 -0.186581 5.85966 TIMING: 46610500 CPU: 35119.5, 0.00843421/step Wall: 35119.5, 0.00843421/step, 7.94104 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46610500 1840.6850 10228.3217 6772.1751 94.7076 -67836.1405 -565.7152 0.0000 0.0000 22181.8795 -27284.0869 313.5118 -49465.9664 -27113.7342 309.4213 251.9094 274.0688 310864.2566 26.4011 26.6857 PRESSURE: 46611000 -489.228 135.364 -92.5395 135.364 -80.677 191.24 -92.5395 191.24 -1.25341 GPRESSURE: 46611000 -242.785 -112.481 65.8888 93.1448 -221.046 -21.0244 47.2168 41.4039 -40.1852 PRESSAVG: 46611000 24.7192 14.5226 57.3175 14.5226 -53.1983 -69.576 57.3175 -69.576 -12.1977 GPRESSAVG: 46611000 25.0115 16.4094 56.949 12.7413 -54.3183 -69.731 58.5852 -69.8114 -11.5331 TIMING: 46611000 CPU: 35123.7, 0.00845293/step Wall: 35123.7, 0.00845293/step, 7.95749 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46611000 1844.4488 10368.2069 6831.3857 76.5314 -67741.2033 -735.9775 0.0000 0.0000 21928.2413 -27428.3668 309.9269 -49356.6081 -27268.2464 310.1792 -190.3860 -168.0056 311925.3698 -13.5589 -13.6133 LDB: ============= START OF LOAD BALANCING ============== 35126.5 LDB: ============== END OF LOAD BALANCING =============== 35126.5 LDB: =============== DONE WITH MIGRATION ================ 35126.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35126.9 LDB: Largest compute 1194 load 0.041692 is 13.9% of average load 0.299780 LDB: Average compute 0.010227 is 3.4% of average load 0.299780 LDB: TIME 35126.9 LOAD: AVG 0.29978 MAX 0.324008 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35126.9 LOAD: AVG 0.29978 MAX 0.324008 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35126.9 LOAD: AVG 0.29978 MAX 0.316066 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35126.9 LDB: =============== DONE WITH MIGRATION ================ 35126.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46611500 186.92 -297.009 -413.495 -297.009 -19.0827 -204.484 -413.495 -204.484 72.349 GPRESSURE: 46611500 171.873 -369.795 -375.411 -338.356 136.69 -274.277 -397.525 -229.083 -42.5558 PRESSAVG: 46611500 9.25544 -21.2896 8.55432 -21.2896 -10.3664 -30.1165 8.55432 -30.1165 -25.9248 GPRESSAVG: 46611500 9.53477 -20.8129 8.19449 -20.9461 -13.041 -30.2851 6.47113 -29.8447 -24.6806 TIMING: 46611500 CPU: 35127.9, 0.00841921/step Wall: 35127.9, 0.00841921/step, 7.92458 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46611500 1892.0884 10321.7116 6763.1005 86.6066 -67792.8532 -560.8328 0.0000 0.0000 21933.8770 -27356.3019 310.0066 -49290.1789 -27189.4346 310.0576 80.0622 88.6689 311241.2189 -9.0119 -9.3956 PRESSURE: 46612000 227.257 141.127 -1.96564 141.127 -266.958 2.45102 -1.96564 2.45102 564.766 GPRESSURE: 46612000 210.287 152.36 1.54983 -14.3625 -154.756 65.2349 -44.7107 -214.426 461.072 PRESSAVG: 46612000 56.116 -35.0473 -9.51833 -35.0473 -13.5996 -66.3923 -9.51833 -66.3923 15.9821 GPRESSAVG: 46612000 55.0529 -33.0265 -11.2659 -33.1695 -16.469 -64.9549 -9.77925 -67.458 16.9993 TIMING: 46612000 CPU: 35132.2, 0.00848365/step Wall: 35132.2, 0.00848365/step, 7.98406 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46612000 1886.5525 10274.7285 6863.1067 81.4739 -67749.9702 -609.3805 0.0000 0.0000 21840.1077 -27413.3812 308.6813 -49253.4890 -27247.4759 310.7934 175.0215 172.2013 310016.4015 19.4995 18.5277 PRESSURE: 46612500 820.233 401.949 217.239 401.949 -349.183 -28.2388 217.239 -28.2388 -205.164 GPRESSURE: 46612500 677.697 327.78 135.696 201.771 -217.08 165.589 179.207 -141.483 -215.551 PRESSAVG: 46612500 128.032 11.5824 63.7608 11.5824 -119.515 11.3768 63.7608 11.3768 7.28651 GPRESSAVG: 46612500 126.664 8.1676 64.7692 11.105 -118.526 9.12929 63.9788 11.1715 9.42889 TIMING: 46612500 CPU: 35136.4, 0.00850092/step Wall: 35136.4, 0.00850092/step, 7.99913 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46612500 1846.6913 10415.0005 6817.5201 95.4490 -67873.4132 -563.8831 0.0000 0.0000 21875.1085 -27387.5270 309.1760 -49262.6355 -27218.9484 309.6923 88.6287 81.6888 311260.4981 5.2677 5.8557 LDB: ============= START OF LOAD BALANCING ============== 35140.1 LDB: ============== END OF LOAD BALANCING =============== 35140.1 LDB: =============== DONE WITH MIGRATION ================ 35140.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35140.4 LDB: Largest compute 1194 load 0.042712 is 14.3% of average load 0.298981 LDB: Average compute 0.010213 is 3.4% of average load 0.298981 LDB: TIME 35140.4 LOAD: AVG 0.298981 MAX 0.327945 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35140.5 LOAD: AVG 0.298981 MAX 0.327945 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35140.5 LOAD: AVG 0.298981 MAX 0.3154 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35140.5 LDB: =============== DONE WITH MIGRATION ================ 35140.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46613000 -434.396 -322.45 -155.369 -322.45 -82.3533 198.971 -155.369 198.971 -36.8468 GPRESSURE: 46613000 -502.721 -206.062 66.8602 -333.972 -84.0428 52.3167 -107.454 301.077 51.075 PRESSAVG: 46613000 52.06 -25.1423 -34.0046 -25.1423 -15.977 2.50512 -34.0046 2.50512 -8.72313 GPRESSAVG: 46613000 49.6471 -22.9443 -32.9439 -23.9078 -13.682 3.00352 -35.1154 1.9099 -8.65215 TIMING: 46613000 CPU: 35140.7, 0.00852622/step Wall: 35140.7, 0.00852622/step, 8.02175 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46613000 1889.3611 10248.5940 6813.7903 95.3130 -67965.3575 -402.7864 0.0000 0.0000 21955.2365 -27365.8490 310.3085 -49321.0854 -27192.2918 309.9656 -184.5321 -178.5629 310915.2570 9.1200 9.1043 PRESSURE: 46613500 -278.97 -486.585 0.222101 -486.585 68.6693 7.65975 0.222101 7.65975 376.861 GPRESSURE: 46613500 -266.322 -546.604 146.47 -440.753 150.598 -82.0935 86.3801 -98.9818 276.322 PRESSAVG: 46613500 64.0419 -63.0549 -22.2984 -63.0549 -45.4235 16.094 -22.2984 16.094 8.78321 GPRESSAVG: 46613500 63.3786 -64.1938 -20.2297 -64.5016 -47.5126 15.2099 -23.0385 18.5705 9.33776 TIMING: 46613500 CPU: 35144.9, 0.00838669/step Wall: 35144.9, 0.00838669/step, 7.88931 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46613500 1888.4216 10226.7754 6807.7224 88.6230 -67834.6966 -424.7919 0.0000 0.0000 21911.8343 -27336.1119 309.6950 -49247.9462 -27156.3327 309.8841 55.5201 53.5328 310415.4672 9.1339 8.4012 PRESSURE: 46614000 1294.56 -327.481 44.5101 -327.481 247.364 -259.534 44.5101 -259.534 259.67 GPRESSURE: 46614000 1262.31 -326.256 -55.6413 -347.955 422.363 -225.066 -131.38 -263.029 238.313 PRESSAVG: 46614000 102.626 -59.0681 -19.488 -59.0681 -31.9637 -38.9144 -19.488 -38.9144 22.8942 GPRESSAVG: 46614000 102.404 -59.6368 -21.9676 -57.6467 -35.2585 -39.8388 -19.7126 -39.2265 23.0579 TIMING: 46614000 CPU: 35149.1, 0.00841112/step Wall: 35149.1, 0.00841112/step, 7.91113 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46614000 1818.9096 10266.6646 6835.6702 97.6569 -67804.4650 -559.4285 0.0000 0.0000 22005.1648 -27339.8275 311.0141 -49344.9923 -27168.1598 310.3756 600.5310 640.9966 310347.9403 31.1854 30.0680 LDB: ============= START OF LOAD BALANCING ============== 35153.7 LDB: ============== END OF LOAD BALANCING =============== 35153.7 LDB: =============== DONE WITH MIGRATION ================ 35153.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35154 LDB: Largest compute 128 load 0.043180 is 14.4% of average load 0.300265 LDB: Average compute 0.010244 is 3.4% of average load 0.300265 LDB: TIME 35154 LOAD: AVG 0.300265 MAX 0.334273 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35154 LOAD: AVG 0.300265 MAX 0.334273 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35154 LOAD: AVG 0.300265 MAX 0.31659 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35154 LDB: =============== DONE WITH MIGRATION ================ 35154 Info: useSync: 1 useProxySync: 0 PRESSURE: 46614500 -555.727 174.376 -185.504 174.376 -272.615 183.914 -185.504 183.914 143.841 GPRESSURE: 46614500 -314.778 194.945 -76.2215 112.136 -439.945 453.842 -227.69 101.777 137.748 PRESSAVG: 46614500 80.532 1.4296 50.0489 1.4296 -68.0596 20.4311 50.0489 20.4311 -9.03034 GPRESSAVG: 46614500 80.8046 -0.326267 49.8456 1.06324 -65.6548 20.1735 50.5161 20.4964 -10.035 TIMING: 46614500 CPU: 35153.4, 0.00864124/step Wall: 35153.4, 0.00864124/step, 8.12637 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46614500 1849.3855 10305.9963 6843.6951 79.4385 -67904.0856 -686.8623 0.0000 0.0000 21839.9614 -27672.4711 308.6792 -49512.4325 -27502.7603 309.5621 -228.1670 -205.6583 310442.5192 1.1474 1.7050 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 -424.995 10.8624 -169.818 10.8624 -89.7814 -105.284 -169.818 -105.284 -178.003 GPRESSURE: 46615000 -585.041 -60.8152 -196.23 -144.309 98.7798 12.7154 -259.611 28.701 -98.9137 PRESSAVG: 46615000 41.9294 -11.1674 26.9476 -11.1674 -72.3443 -42.9281 26.9476 -42.9281 -33.5641 GPRESSAVG: 46615000 44.0312 -9.50024 26.207 -10.3164 -72.9996 -43.4348 27.9057 -43.0899 -33.1358 TIMING: 46615000 CPU: 35157.6, 0.00840404/step Wall: 35157.6, 0.00840404/step, 7.90213 hours remaining, 3875.238281 MB of memory 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 1928.0938 10257.4708 6806.7182 92.2078 -67631.8602 -618.4851 0.0000 0.0000 21631.0563 -27534.7985 305.7266 -49165.8547 -27373.8180 308.2243 -230.9265 -195.0583 311765.4525 -21.3264 -20.7014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46615000 PRESSURE: 46615500 349.272 92.525 -151.337 92.525 -471.279 -320.32 -151.337 -320.32 -94.9629 GPRESSURE: 46615500 350.059 32.3742 -168.129 -21.5625 -610.708 -186.549 -227.579 -113.816 124.766 PRESSAVG: 46615500 -18.1055 -51.8727 70.1406 -51.8727 2.75063 -4.95326 70.1406 -4.95326 8.10459 GPRESSAVG: 46615500 -17.2019 -51.8145 69.9003 -51.202 2.18136 -5.62293 69.4876 -3.79245 9.04747 TIMING: 46615500 CPU: 35161.8, 0.00842648/step Wall: 35161.8, 0.00842648/step, 7.92206 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46615500 1881.0328 10278.5009 6842.8495 82.2773 -68120.7581 -390.7907 0.0000 0.0000 22014.1985 -27412.6899 311.1418 -49426.8884 -27238.4346 309.0933 -72.3235 -45.2944 311518.5856 -2.4167 -1.9910 LDB: ============= START OF LOAD BALANCING ============== 35167.2 LDB: ============== END OF LOAD BALANCING =============== 35167.2 LDB: =============== DONE WITH MIGRATION ================ 35167.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35167.5 LDB: Largest compute 2891 load 0.040645 is 13.5% of average load 0.300045 LDB: Average compute 0.010245 is 3.4% of average load 0.300045 LDB: TIME 35167.5 LOAD: AVG 0.300045 MAX 0.32516 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35167.5 LOAD: AVG 0.300045 MAX 0.32516 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35167.5 LOAD: AVG 0.300045 MAX 0.315234 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35167.5 LDB: =============== DONE WITH MIGRATION ================ 35167.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46616000 -560.752 -166.337 -53.4669 -166.337 -147.816 103.926 -53.4669 103.926 -578.025 GPRESSURE: 46616000 -554.208 -243.173 -3.53311 -169.53 -180.473 -30.1233 26.9111 151.583 -601.627 PRESSAVG: 46616000 36.3929 -10.485 -11.1819 -10.485 -51.5239 -13.8813 -11.1819 -13.8813 -9.07976 GPRESSAVG: 46616000 36.7796 -11.056 -9.75959 -9.57465 -52.0927 -15.7603 -10.4856 -12.9782 -10.4658 TIMING: 46616000 CPU: 35166.1, 0.00849261/step Wall: 35166.1, 0.00849261/step, 7.98306 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46616000 1877.5394 10384.4283 6800.5518 84.8344 -67520.4405 -831.4019 0.0000 0.0000 22192.4464 -27012.0421 313.6611 -49204.4885 -26841.2074 310.5326 -428.8644 -445.4360 312335.5423 -8.0703 -8.5930 PRESSURE: 46616500 582.246 -57.409 -535.443 -57.409 227.706 20.9144 -535.443 20.9144 -235.314 GPRESSURE: 46616500 482.196 -166.655 -386.043 40.9262 367.959 -117.381 -260.911 101.697 -207.946 PRESSAVG: 46616500 67.4055 2.27775 3.3477 2.27775 -71.9646 -12.7854 3.3477 -12.7854 -5.11803 GPRESSAVG: 46616500 67.38 2.20005 0.687536 2.11195 -71.7372 -13.3217 4.93038 -14.1082 -5.4408 TIMING: 46616500 CPU: 35170.3, 0.00838041/step Wall: 35170.3, 0.00838041/step, 7.87643 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46616500 1884.7542 10255.5653 6792.0685 97.5061 -68085.3416 -387.1923 0.0000 0.0000 21979.2895 -27463.3504 310.6484 -49442.6399 -27292.4630 309.5046 191.5461 214.0697 311789.9291 -3.2257 -3.2660 PRESSURE: 46617000 -42.1828 91.5151 22.7025 91.5151 72.8633 234.68 22.7025 234.68 -302.2 GPRESSURE: 46617000 148.532 36.2261 93.7208 -112.156 -26.4269 245.579 130.22 271.004 -310.483 PRESSAVG: 46617000 -37.9212 30.7001 75.8157 30.7001 10.3625 17.0574 75.8157 17.0574 13.9677 GPRESSAVG: 46617000 -38.2977 31.6488 76.8214 31.6755 12.4351 16.9572 75.1703 16.9659 13.2576 TIMING: 46617000 CPU: 35174.5, 0.00841549/step Wall: 35174.5, 0.00841549/step, 7.90822 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46617000 1858.9162 10433.9967 6824.9322 80.8824 -68026.5735 -437.6345 0.0000 0.0000 21741.5956 -27523.8849 307.2889 -49265.4805 -27359.7853 308.4702 -90.5066 -62.7926 312637.2709 -4.5303 -4.2017 PRESSURE: 46617500 308.345 -153.327 33.6172 -153.327 131.266 -87.4005 33.6172 -87.4005 -316.83 GPRESSURE: 46617500 389.083 -304.839 123.264 -132.223 9.96803 -159.277 -117.144 -101.134 -215.245 PRESSAVG: 46617500 46.1624 2.33573 -10.466 2.33573 -3.4992 -104.571 -10.466 -104.571 21.8942 GPRESSAVG: 46617500 46.3831 1.4381 -10.7099 2.16037 -5.3565 -104.747 -11.0274 -105.65 23.9712 TIMING: 46617500 CPU: 35178.7, 0.00843585/step Wall: 35178.7, 0.00843585/step, 7.92619 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46617500 1904.6815 10387.0580 6821.4790 80.1691 -67906.4052 -583.2934 0.0000 0.0000 21940.7177 -27355.5932 310.1033 -49296.3109 -27196.7873 309.6445 40.9270 61.2686 312027.2092 21.5191 21.6659 LDB: ============= START OF LOAD BALANCING ============== 35180.7 LDB: ============== END OF LOAD BALANCING =============== 35180.7 LDB: =============== DONE WITH MIGRATION ================ 35180.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35181 LDB: Largest compute 2961 load 0.041353 is 13.8% of average load 0.299251 LDB: Average compute 0.010191 is 3.4% of average load 0.299251 LDB: TIME 35181 LOAD: AVG 0.299251 MAX 0.323322 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35181 LOAD: AVG 0.299251 MAX 0.323322 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35181 LOAD: AVG 0.299251 MAX 0.315387 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35181 LDB: =============== DONE WITH MIGRATION ================ 35181 Info: useSync: 1 useProxySync: 0 PRESSURE: 46618000 -41.6437 32.1005 43.6031 32.1005 -488.718 -500.521 43.6031 -500.521 -339.58 GPRESSURE: 46618000 -112.663 15.3416 42.6675 94.3913 -398.664 -407.07 -184.28 -394.361 -286.772 PRESSAVG: 46618000 6.69435 10.4256 -49.682 10.4256 -14.3179 -42.4773 -49.682 -42.4773 3.02777 GPRESSAVG: 46618000 3.38636 14.037 -51.2701 10.1912 -14.3211 -43.5347 -47.9575 -43.3762 3.70929 TIMING: 46618000 CPU: 35182.9, 0.0085218/step Wall: 35182.9, 0.0085218/step, 8.00575 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46618000 1767.7285 10414.3589 6852.2678 77.1470 -67558.5719 -559.1694 0.0000 0.0000 21927.1596 -27079.0794 309.9116 -49006.2391 -26894.4960 310.8222 -289.9808 -266.0330 312750.9040 -1.5319 -2.4085 PRESSURE: 46618500 496.128 -205.07 197.197 -205.07 672.878 360.191 197.197 360.191 467.434 GPRESSURE: 46618500 438.981 -220.005 271.584 -131.736 630.202 206.342 161.553 535.24 556.287 PRESSAVG: 46618500 2.46362 35.9253 29.2878 35.9253 4.37547 -29.3634 29.2878 -29.3634 -5.04015 GPRESSAVG: 46618500 4.58461 35.6498 29.501 34.8163 3.22369 -29.8529 29.5323 -30.3472 -4.14886 TIMING: 46618500 CPU: 35187.2, 0.00842521/step Wall: 35187.2, 0.00842521/step, 7.91385 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46618500 1894.5217 10460.5332 6815.7377 88.4556 -67888.3428 -442.6152 0.0000 0.0000 21888.9787 -27182.7311 309.3720 -49071.7098 -27024.8435 309.9935 545.4800 541.8234 311524.8702 0.5996 1.2198 PRESSURE: 46619000 -302.801 147.815 -302.378 147.815 -136.348 -181.614 -302.378 -181.614 -32.7403 GPRESSURE: 46619000 -210.691 -143.289 -307.926 201.596 -12.388 -264.015 -480.109 -292.816 -94.4515 PRESSAVG: 46619000 -46.2339 8.93974 -26.4515 8.93974 -0.841247 -30.2502 -26.4515 -30.2502 -28.4958 GPRESSAVG: 46619000 -47.6008 8.22869 -25.8708 8.19898 -0.834308 -30.4558 -28.2218 -31.1396 -30.1738 TIMING: 46619000 CPU: 35191.4, 0.00841983/step Wall: 35191.4, 0.00841983/step, 7.90763 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46619000 1872.4646 10354.3814 6781.7419 84.2320 -67710.2634 -725.4697 0.0000 0.0000 22038.0208 -27304.8924 311.4785 -49342.9132 -27126.7317 310.4932 -157.2965 -105.8434 310937.2656 -25.1903 -26.2030 LDB: ============= START OF LOAD BALANCING ============== 35194.2 LDB: ============== END OF LOAD BALANCING =============== 35194.2 LDB: =============== DONE WITH MIGRATION ================ 35194.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35194.5 LDB: Largest compute 87 load 0.042634 is 14.2% of average load 0.300973 LDB: Average compute 0.010273 is 3.4% of average load 0.300973 LDB: TIME 35194.5 LOAD: AVG 0.300973 MAX 0.324099 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35194.5 LOAD: AVG 0.300973 MAX 0.324099 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35194.5 LOAD: AVG 0.300973 MAX 0.316902 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35194.5 LDB: =============== DONE WITH MIGRATION ================ 35194.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46619500 -148.072 77.2967 -17.3744 77.2967 39.9217 -184.01 -17.3744 -184.01 -2.72592 GPRESSURE: 46619500 29.5443 97.8843 27.2253 22.1963 69.2994 -195.972 68.0494 -243.234 -120.971 PRESSAVG: 46619500 3.9469 80.9629 -18.3248 80.9629 -6.58323 -53.028 -18.3248 -53.028 -7.20452 GPRESSAVG: 46619500 4.38953 82.4753 -18.7993 80.9002 -8.10189 -52.7487 -19.6178 -51.3073 -9.01353 TIMING: 46619500 CPU: 35195.6, 0.0085061/step Wall: 35195.6, 0.0085061/step, 7.98747 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46619500 1946.5933 10399.2383 6719.4007 84.3885 -67582.4859 -719.3903 0.0000 0.0000 21954.5766 -27197.6788 310.2991 -49152.2554 -27029.6587 309.9018 -36.9588 -7.3758 310537.6281 -3.2803 -4.2420 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 224.111 100.381 -35.5022 100.381 -623.432 -693.228 -35.5022 -693.228 -143.216 GPRESSURE: 46620000 82.9526 70.9434 -36.9158 82.1008 -414.505 -675.109 -15.1562 -709.501 -176.125 PRESSAVG: 46620000 46.2383 27.3195 20.6567 27.3195 72.4238 1.27971 20.6567 1.27971 14.2686 GPRESSAVG: 46620000 48.305 25.2 21.077 29.1731 73.1818 1.69675 20.3773 1.22533 13.1647 TIMING: 46620000 CPU: 35199.9, 0.00846842/step Wall: 35199.9, 0.00846842/step, 7.9509 hours remaining, 3875.238281 MB of memory 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 1886.3217 10275.1895 6831.2130 81.5664 -67837.6484 -596.2085 0.0000 0.0000 22080.9629 -27278.6034 312.0854 -49359.5663 -27100.2660 310.4813 -180.8459 -169.2259 310582.9744 44.3102 44.8839 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46620000 PRESSURE: 46620500 198.505 123.134 283.793 123.134 98.6044 298.656 283.793 298.656 793.243 GPRESSURE: 46620500 174.739 -6.33348 190.219 -128.384 275.858 183.094 199.417 294.729 738.727 PRESSAVG: 46620500 0.519681 80.0112 67.8161 80.0112 -10.222 -41.3147 67.8161 -41.3147 -18.2369 GPRESSAVG: 46620500 1.47209 81.2349 66.714 78.3857 -8.31791 -41.5827 66.3554 -41.094 -19.2631 TIMING: 46620500 CPU: 35204.1, 0.00840501/step Wall: 35204.1, 0.00840501/step, 7.89021 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46620500 1803.5914 10323.3454 6839.5100 69.0455 -67793.8177 -545.9379 0.0000 0.0000 22061.1384 -27243.1249 311.8052 -49304.2633 -27070.0185 310.0234 363.4507 396.4411 310248.4455 -9.3131 -8.7030 LDB: ============= START OF LOAD BALANCING ============== 35207.7 LDB: ============== END OF LOAD BALANCING =============== 35207.7 LDB: =============== DONE WITH MIGRATION ================ 35207.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35208.1 LDB: Largest compute 2961 load 0.042899 is 14.3% of average load 0.300042 LDB: Average compute 0.010243 is 3.4% of average load 0.300042 LDB: TIME 35208.1 LOAD: AVG 0.300042 MAX 0.330135 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35208.1 LOAD: AVG 0.300042 MAX 0.330135 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35208.1 LOAD: AVG 0.300042 MAX 0.316352 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35208.1 LDB: =============== DONE WITH MIGRATION ================ 35208.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46621000 -138.721 44.9907 362.367 44.9907 116.584 -210.824 362.367 -210.824 -92.0558 GPRESSURE: 46621000 13.4836 -80.5642 370.596 122.092 56.7438 -223.032 362.498 -222.728 -151.706 PRESSAVG: 46621000 -13.5109 26.4177 11.5824 26.4177 -5.33437 -45.1616 11.5824 -45.1616 -13.9765 GPRESSAVG: 46621000 -14.3283 24.6196 11.2136 27.5525 -5.76326 -43.3895 13.7507 -43.7553 -14.2043 TIMING: 46621000 CPU: 35208.3, 0.00850636/step Wall: 35208.3, 0.00850636/step, 7.98416 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46621000 1863.6590 10227.9985 6807.3563 77.2278 -67619.0749 -654.1783 0.0000 0.0000 21948.5818 -27348.4298 310.2144 -49297.0116 -27167.0097 310.7638 -38.0644 -27.1596 310085.7470 -10.9406 -11.4320 PRESSURE: 46621500 213.032 104.997 -378.434 104.997 -256.376 367.312 -378.434 367.312 494.648 GPRESSURE: 46621500 157.698 5.05855 -658.806 6.95081 -116.703 525.637 -288.657 265.745 481.617 PRESSAVG: 46621500 -22.6162 33.1887 -31.7296 33.1887 33.9485 -31.1 -31.7296 -31.1 26.3338 GPRESSAVG: 46621500 -21.5453 33.8554 -34.3523 32.9574 34.4422 -30.8545 -30.0086 -30.4651 25.8859 TIMING: 46621500 CPU: 35212.5, 0.00848243/step Wall: 35212.5, 0.00848243/step, 7.96053 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46621500 1886.5173 10408.9152 6829.5238 79.0036 -67841.9102 -518.8422 0.0000 0.0000 21757.9451 -27398.8474 307.5200 -49156.7925 -27238.4863 308.9778 150.4349 174.2041 310787.2380 12.5554 12.9276 PRESSURE: 46622000 -137.709 -33.3242 -53.8281 -33.3242 -164.544 -84.9959 -53.8281 -84.9959 -57.2079 GPRESSURE: 46622000 -244.291 54.0971 52.1103 -13.6296 30.3412 -16.2886 -283.693 -2.89926 -80.0328 PRESSAVG: 46622000 -9.59652 48.3004 -32.3872 48.3004 -30.5503 37.6127 -32.3872 37.6127 23.8154 GPRESSAVG: 46622000 -10.0743 48.8753 -30.6236 47.0996 -30.708 37.4199 -31.9086 38.6548 23.2675 TIMING: 46622000 CPU: 35216.8, 0.00849476/step Wall: 35216.8, 0.00849476/step, 7.97091 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46622000 1861.4844 10263.8284 6833.5244 81.3627 -67637.3648 -687.3189 0.0000 0.0000 21873.6714 -27410.8124 309.1556 -49284.4838 -27233.5455 308.8577 -119.8203 -97.9943 310978.1378 -5.4438 -5.8383 LDB: ============= START OF LOAD BALANCING ============== 35221.3 LDB: ============== END OF LOAD BALANCING =============== 35221.3 LDB: =============== DONE WITH MIGRATION ================ 35221.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35221.7 LDB: Largest compute 1282 load 0.042086 is 14.0% of average load 0.300178 LDB: Average compute 0.010223 is 3.4% of average load 0.300178 LDB: TIME 35221.7 LOAD: AVG 0.300178 MAX 0.325385 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35221.7 LOAD: AVG 0.300178 MAX 0.325385 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35221.7 LOAD: AVG 0.300178 MAX 0.31643 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35221.7 LDB: =============== DONE WITH MIGRATION ================ 35221.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46622500 -147.629 -146.753 355.35 -146.753 200.971 -179.995 355.35 -179.995 -68.3842 GPRESSURE: 46622500 -281.864 -264.549 220.63 -7.60998 307.253 -130.964 123.234 -32.9318 41.1538 PRESSAVG: 46622500 8.84099 1.90428 -32.5803 1.90428 -31.6227 9.44709 -32.5803 9.44709 0.49821 GPRESSAVG: 46622500 9.86721 4.31322 -34.1091 0.155843 -33.1301 9.95323 -33.6776 10.1055 0.89973 TIMING: 46622500 CPU: 35221, 0.00848442/step Wall: 35221, 0.00848442/step, 7.96004 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46622500 1816.9861 10393.7366 6769.8888 80.3898 -67827.7050 -613.3687 0.0000 0.0000 21786.3421 -27593.7303 307.9214 -49380.0723 -27415.4246 308.5565 -5.0142 22.1809 311530.4325 -7.4278 -7.4544 PRESSURE: 46623000 -276.922 52.2048 -31.0147 52.2048 583.16 230.373 -31.0147 230.373 -25.2961 GPRESSURE: 46623000 -148.122 -75.7721 -123.498 240.642 456.198 201.641 99.4273 24.4097 -40.2639 PRESSAVG: 46623000 11.1066 11.3514 26.6758 11.3514 30.974 29.0874 26.6758 29.0874 -18.8435 GPRESSAVG: 46623000 13.2201 13.0888 26.3442 11.1478 32.7591 31.6988 26.7779 27.7741 -18.027 TIMING: 46623000 CPU: 35225.3, 0.00845109/step Wall: 35225.3, 0.00845109/step, 7.92759 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46623000 1898.3335 10288.3114 6815.6685 91.3600 -67685.9178 -608.3915 0.0000 0.0000 21985.0921 -27215.5438 310.7304 -49200.6359 -27042.4484 309.7219 93.6473 89.2707 310979.4965 7.7457 9.3174 PRESSURE: 46623500 835.795 258.928 472.372 258.928 529.67 -50.6436 472.372 -50.6436 143.418 GPRESSURE: 46623500 714.091 252.314 473.926 271.308 624.261 -27.612 193.099 74.3269 244.377 PRESSAVG: 46623500 -31.6104 10.3823 24.7984 10.3823 22.3349 54.0809 24.7984 54.0809 -4.18386 GPRESSAVG: 46623500 -31.5739 11.982 23.0376 10.4288 21.5577 54.6442 25.8528 51.3935 -4.70474 TIMING: 46623500 CPU: 35229.5, 0.00845994/step Wall: 35229.5, 0.00845994/step, 7.93472 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46623500 1890.3839 10323.8423 6777.2206 81.8076 -67603.4184 -430.1175 0.0000 0.0000 21998.1402 -26962.1413 310.9148 -48960.2815 -26789.9396 312.1975 502.9610 527.5763 311486.1991 -4.4865 -4.9070 LDB: ============= START OF LOAD BALANCING ============== 35234.8 LDB: ============== END OF LOAD BALANCING =============== 35234.8 LDB: =============== DONE WITH MIGRATION ================ 35234.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35235.2 LDB: Largest compute 87 load 0.042408 is 14.1% of average load 0.301186 LDB: Average compute 0.010253 is 3.4% of average load 0.301186 LDB: TIME 35235.2 LOAD: AVG 0.301186 MAX 0.324103 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35235.2 LOAD: AVG 0.301186 MAX 0.324103 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35235.2 LOAD: AVG 0.301186 MAX 0.317518 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35235.2 LDB: =============== DONE WITH MIGRATION ================ 35235.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46624000 155.063 203.32 93.1763 203.32 511.901 23.3519 93.1763 23.3519 308.849 GPRESSURE: 46624000 201.726 -30.9573 71.354 45.7069 622.014 -93.7528 166.039 -95.4182 268.215 PRESSAVG: 46624000 12.5226 34.5663 6.28089 34.5663 18.6263 2.56895 6.28089 2.56895 0.88687 GPRESSAVG: 46624000 13.712 35.2944 7.21377 33.417 17.4546 2.61388 6.70946 6.34873 0.023645 TIMING: 46624000 CPU: 35233.7, 0.00844609/step Wall: 35233.7, 0.00844609/step, 7.92055 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46624000 1928.8392 10292.2705 6800.3215 74.1581 -67536.1137 -559.8975 0.0000 0.0000 21918.9547 -27081.4671 309.7957 -49000.4218 -26912.0892 311.1538 325.2712 363.9847 311242.8006 10.6786 10.3967 PRESSURE: 46624500 -450.313 -23.6924 -251.452 -23.6924 -594.83 -48.7025 -251.452 -48.7025 -379.327 GPRESSURE: 46624500 -372.235 -11.657 -369.329 -131.01 -636.412 -250.407 -303.386 -76.9897 -421.372 PRESSAVG: 46624500 4.28328 41.6807 -28.0636 41.6807 -29.6235 58.2462 -28.0636 58.2462 -3.00209 GPRESSAVG: 46624500 5.28119 39.7632 -27.3906 42.2946 -29.6226 60.3477 -28.337 58.5058 -3.9553 TIMING: 46624500 CPU: 35237.9, 0.00845319/step Wall: 35237.9, 0.00845319/step, 7.92604 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46624500 1908.9232 10353.0622 6793.7723 74.2490 -67523.2717 -681.3269 0.0000 0.0000 22065.8513 -27008.7406 311.8719 -49074.5919 -26832.6564 312.2935 -474.8233 -476.6728 313145.5375 -9.4475 -9.4323 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 -69.61 2.61377 -212.166 2.61377 94.2342 -163.189 -212.166 -163.189 321.25 GPRESSURE: 46625000 89.1242 33.845 -221.377 45.7477 45.6362 -257.536 -93.879 -157.704 260.182 PRESSAVG: 46625000 35.5817 45.4667 18.6568 45.4667 44.1316 -27.6226 18.6568 -27.6226 12.1569 GPRESSAVG: 46625000 34.8832 47.8984 17.1725 42.8537 43.2581 -28.5636 18.1148 -25.7047 10.7173 TIMING: 46625000 CPU: 35242.2, 0.00843941/step Wall: 35242.2, 0.00843941/step, 7.91194 hours remaining, 3875.238281 MB of memory 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 1903.5193 10351.0805 6761.8426 84.2522 -68182.1661 -513.3675 0.0000 0.0000 22016.2181 -27578.6211 311.1704 -49594.8392 -27410.6315 310.7375 115.2915 131.6476 310482.4095 30.6234 29.6195 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46625000 PRESSURE: 46625500 -399.98 222.272 57.2067 222.272 -351.248 159.968 57.2067 159.968 -39.7343 GPRESSURE: 46625500 -249.362 37.2706 -1.44642 144.485 -181.836 94.7909 -51.6983 10.9306 -241.516 PRESSAVG: 46625500 -26.6654 41.4425 -23.6623 41.4425 30.0879 2.80278 -23.6623 2.80278 -21.453 GPRESSAVG: 46625500 -25.6552 38.722 -25.2728 42.0324 31.7645 2.93393 -23.9458 -1.00589 -23.3153 TIMING: 46625500 CPU: 35246.4, 0.00842392/step Wall: 35246.4, 0.00842392/step, 7.89625 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46625500 1843.7412 10339.0730 6799.5715 78.3651 -67724.4110 -794.0967 0.0000 0.0000 21725.3635 -27732.3934 307.0595 -49457.7569 -27558.6976 308.1661 -263.6540 -224.2381 310341.2060 -6.0102 -5.7353 LDB: ============= START OF LOAD BALANCING ============== 35248.3 LDB: ============== END OF LOAD BALANCING =============== 35248.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35248.4 LDB: ============= START OF LOAD BALANCING ============== 35248.7 LDB: Largest compute 2961 load 0.043922 is 14.6% of average load 0.300752 LDB: Average compute 0.010268 is 3.4% of average load 0.300752 LDB: TIME 35248.7 LOAD: AVG 0.300752 MAX 0.32806 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35248.7 LOAD: AVG 0.300752 MAX 0.32806 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35248.7 LOAD: AVG 0.300752 MAX 0.316789 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35248.7 LDB: =============== DONE WITH MIGRATION ================ 35248.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46626000 -362.146 7.83538 -233.201 7.83538 -975.844 243.953 -233.201 243.953 -56.9326 GPRESSURE: 46626000 -452.16 257.912 -169.358 21.2353 -821.99 118.963 -349.001 57.9207 -22.5055 PRESSAVG: 46626000 -51.8301 15.6984 -26.1088 15.6984 12.9335 39.8755 -26.1088 39.8755 -5.2629 GPRESSAVG: 46626000 -50.5721 17.8906 -25.6622 16.9197 14.2758 39.1813 -26.5598 40.549 -4.50874 TIMING: 46626000 CPU: 35250.6, 0.00848054/step Wall: 35250.6, 0.00848054/step, 7.94815 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46626000 1854.6497 10296.2617 6767.6581 101.6490 -67923.2756 -802.5114 0.0000 0.0000 21881.1727 -27824.3957 309.2617 -49705.5684 -27640.1627 307.8915 -464.9741 -432.2185 310501.2523 -14.7198 -13.6017 PRESSURE: 46626500 177.25 30.7654 -310.657 30.7654 -758.625 230.025 -310.657 230.025 -543.365 GPRESSURE: 46626500 3.58581 -37.1966 -418.194 55.4604 -529.723 180.225 -288.126 160.16 -538.697 PRESSAVG: 46626500 -14.0008 9.96421 -116.198 9.96421 -7.45776 16.8332 -116.198 16.8332 8.58093 GPRESSAVG: 46626500 -13.4784 9.83866 -115.399 10.3444 -7.54486 15.3903 -115.1 17.7431 5.98089 TIMING: 46626500 CPU: 35254.8, 0.00844233/step Wall: 35254.8, 0.00844233/step, 7.91117 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46626500 1921.5292 10442.4106 6779.0054 89.3672 -67808.6248 -632.0464 0.0000 0.0000 22094.9722 -27113.3866 312.2834 -49208.3588 -26948.0748 309.6821 -374.9134 -354.9448 310972.7552 -4.2926 -5.0141 PRESSURE: 46627000 325.787 319.742 -256.459 319.742 -115.62 80.2745 -256.459 80.2745 -112.643 GPRESSURE: 46627000 367.795 109.458 -212.804 156.601 -117.716 -51.2463 -93.3522 -1.84277 -120.681 PRESSAVG: 46627000 -73.1676 -10.9304 -21.0067 -10.9304 75.7776 -77.7392 -21.0067 -77.7392 -7.02401 GPRESSAVG: 46627000 -72.4191 -9.8396 -21.7111 -10.2763 74.0146 -76.7852 -19.3907 -80.483 -6.20525 TIMING: 46627000 CPU: 35259.1, 0.00848538/step Wall: 35259.1, 0.00848537/step, 7.95032 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46627000 1869.4579 10484.8517 6837.1176 79.9660 -67607.9242 -596.9953 0.0000 0.0000 21849.7726 -27083.7537 308.8179 -48933.5263 -26914.9996 311.0990 32.5079 43.1325 310596.2154 -1.4713 -1.5366 LDB: ============= START OF LOAD BALANCING ============== 35261.9 LDB: ============== END OF LOAD BALANCING =============== 35261.9 LDB: =============== DONE WITH MIGRATION ================ 35261.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35262.2 LDB: Largest compute 2961 load 0.046865 is 15.6% of average load 0.299657 LDB: Average compute 0.010222 is 3.4% of average load 0.299657 LDB: TIME 35262.2 LOAD: AVG 0.299657 MAX 0.326812 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35262.2 LOAD: AVG 0.299657 MAX 0.326812 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35262.2 LOAD: AVG 0.299657 MAX 0.31551 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35262.2 LDB: =============== DONE WITH MIGRATION ================ 35262.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46627500 155.117 330.837 7.56825 330.837 -32.5336 -116.881 7.56825 -116.881 -342.141 GPRESSURE: 46627500 131.422 309.249 -113.155 80.9842 113.04 -14.9496 76.2021 19.4288 -364.301 PRESSAVG: 46627500 -13.4108 6.83441 42.6202 6.83441 64.8072 -12.1869 42.6202 -12.1869 1.54605 GPRESSAVG: 46627500 -12.3536 7.74376 43.4684 5.92613 66.4989 -13.0356 41.1865 -12.7013 -0.271577 TIMING: 46627500 CPU: 35263.3, 0.00844462/step Wall: 35263.3, 0.00844462/step, 7.91097 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46627500 1880.1125 10364.3969 6800.1101 83.7206 -67883.3610 -649.6459 0.0000 0.0000 22153.7218 -27250.9452 313.1138 -49404.6669 -27068.0628 310.8982 -73.1858 -39.9465 311528.4740 17.6475 17.9579 PRESSURE: 46628000 -592.529 -412.3 133.119 -412.3 95.7669 -2.0022 133.119 -2.0022 56.4748 GPRESSURE: 46628000 -537.349 -374.508 66.2048 -358.079 170.807 97.4021 241.086 -157.422 30.2629 PRESSAVG: 46628000 -38.0539 -11.6424 -4.86343 -11.6424 72.1969 50.7219 -4.86343 50.7219 23.0171 GPRESSAVG: 46628000 -37.628 -10.1997 -3.47153 -12.3973 73.9391 52.1058 -5.67624 49.174 24.1492 TIMING: 46628000 CPU: 35267.5, 0.00842241/step Wall: 35267.5, 0.00842241/step, 7.88899 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46628000 1925.2700 10312.2297 6777.6409 84.6525 -67664.2291 -734.8768 0.0000 0.0000 21936.6922 -27362.6206 310.0464 -49299.3128 -27192.6059 309.8694 -146.7626 -112.0930 310537.5442 19.0533 20.1535 PRESSURE: 46628500 145.745 -272.107 -364.994 -272.107 620.834 31.3278 -364.994 31.3278 -227.108 GPRESSURE: 46628500 181.41 -286.059 -452.44 -453.482 529.719 11.6762 -352.327 -11.7222 -63.9993 PRESSAVG: 46628500 -70.631 0.906267 -22.2881 0.906267 54.8015 -48.4076 -22.2881 -48.4076 12.4765 GPRESSAVG: 46628500 -70.4169 1.11013 -23.1977 0.956003 54.3837 -48.201 -21.2625 -47.6511 11.2134 TIMING: 46628500 CPU: 35271.7, 0.00840059/step Wall: 35271.7, 0.00840059/step, 7.86738 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46628500 1800.1870 10264.0661 6815.2420 86.4404 -67819.2538 -493.5903 0.0000 0.0000 21748.1215 -27598.7871 307.3812 -49346.9086 -27430.5328 309.0323 179.8235 215.7100 310903.4796 -1.1177 -1.6066 LDB: ============= START OF LOAD BALANCING ============== 35275.4 LDB: ============== END OF LOAD BALANCING =============== 35275.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35275.4 LDB: ============= START OF LOAD BALANCING ============== 35275.7 LDB: Largest compute 98 load 0.043238 is 14.4% of average load 0.300849 LDB: Average compute 0.010248 is 3.4% of average load 0.300849 LDB: TIME 35275.7 LOAD: AVG 0.300849 MAX 0.321073 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35275.7 LOAD: AVG 0.300849 MAX 0.321073 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35275.7 LOAD: AVG 0.300849 MAX 0.316967 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35275.7 LDB: =============== DONE WITH MIGRATION ================ 35275.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46629000 -302.925 -41.6885 -223.225 -41.6885 -517.026 457.905 -223.225 457.905 316.948 GPRESSURE: 46629000 -397.139 -275.88 -190.468 -214.298 -325.124 510.294 -97.4575 561.22 251.071 PRESSAVG: 46629000 -57.4193 28.8678 -69.8295 28.8678 50.513 -8.12744 -69.8295 -8.12744 15.3313 GPRESSAVG: 46629000 -54.5849 29.4084 -68.744 27.7189 49.2343 -10.0127 -69.4618 -6.84511 15.1912 TIMING: 46629000 CPU: 35275.9, 0.00845329/step Wall: 35275.9, 0.0084533/step, 7.91557 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46629000 1907.2858 10480.2695 6816.6814 90.2654 -67552.4603 -733.0958 0.0000 0.0000 21757.9225 -27233.1316 307.5197 -48991.0541 -27063.0724 310.2239 -167.6676 -157.0641 312542.1193 2.8083 3.2802 PRESSURE: 46629500 34.6414 74.0107 26.2319 74.0107 -496.549 -761.623 26.2319 -761.623 236.36 GPRESSURE: 46629500 -60.806 81.0433 83.9741 36.1259 -443.545 -742.219 -6.08592 -655.168 342.719 PRESSAVG: 46629500 -10.8288 -40.1454 -31.616 -40.1454 22.8949 -4.63061 -31.616 -4.63061 5.7753 GPRESSAVG: 46629500 -11.3534 -40.5807 -31.7951 -40.5788 21.2759 -6.89597 -33.4803 -3.84181 6.36233 TIMING: 46629500 CPU: 35280.2, 0.00844359/step Wall: 35280.2, 0.00844359/step, 7.90531 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46629500 1889.1974 10384.4936 6806.0824 86.1484 -67459.6223 -699.3850 0.0000 0.0000 21837.1385 -27155.9469 308.6393 -48993.0855 -26989.3634 311.0403 -75.1824 -53.8774 311702.6910 5.9471 5.4283 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 -547.135 -52.105 -35.449 -52.105 12.1862 267.943 -35.449 267.943 136.926 GPRESSURE: 46630000 -300.17 -44.2407 -188.128 -239.096 -20.9584 256.688 46.9646 68.2795 16.7778 PRESSAVG: 46630000 -54.5282 -10.4713 -9.99785 -10.4713 71.456 24.5549 -9.99785 24.5549 -6.31152 GPRESSAVG: 46630000 -54.2604 -8.06128 -9.31125 -9.93319 71.0244 25.4469 -8.79611 22.3136 -5.50411 TIMING: 46630000 CPU: 35284.4, 0.00847665/step Wall: 35284.4, 0.00847666/step, 7.93509 hours remaining, 3875.238281 MB of memory 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 1826.4011 10235.3247 6809.6813 78.5749 -67389.4944 -699.6470 0.0000 0.0000 21889.3080 -27249.8515 309.3766 -49139.1595 -27074.9882 310.4234 -132.6744 -101.4502 310879.4772 3.5387 3.7533 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46630000 LDB: ============= START OF LOAD BALANCING ============== 35288.9 LDB: ============== END OF LOAD BALANCING =============== 35288.9 LDB: =============== DONE WITH MIGRATION ================ 35288.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35289.2 LDB: Largest compute 89 load 0.042819 is 14.2% of average load 0.300695 LDB: Average compute 0.010260 is 3.4% of average load 0.300695 LDB: TIME 35289.2 LOAD: AVG 0.300695 MAX 0.323651 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35289.3 LOAD: AVG 0.300695 MAX 0.323651 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35289.3 LOAD: AVG 0.300695 MAX 0.317143 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35289.3 LDB: =============== DONE WITH MIGRATION ================ 35289.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46630500 -925.716 586.696 171.485 586.696 -243.385 -45.7161 171.485 -45.7161 188.206 GPRESSURE: 46630500 -801.154 556.57 334.377 752.372 -370.249 29.906 34.4577 -370.862 220.378 PRESSAVG: 46630500 -34.2332 8.2392 50.1942 8.2392 42.8759 11.0978 50.1942 11.0978 -18.4846 GPRESSAVG: 46630500 -35.4986 7.70624 49.9122 9.07917 42.871 9.39868 48.7504 9.99157 -16.6305 TIMING: 46630500 CPU: 35288.6, 0.00846335/step Wall: 35288.6, 0.00846335/step, 7.92146 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46630500 1854.0291 10339.2449 6768.0095 91.0613 -67608.0201 -755.9764 0.0000 0.0000 21890.1435 -27421.5084 309.3885 -49311.6518 -27246.6541 309.9861 -326.9651 -317.0084 311671.5956 -3.2806 -3.0860 PRESSURE: 46631000 -550.588 -171.693 328.949 -171.693 -395.013 -248.718 328.949 -248.718 101.637 GPRESSURE: 46631000 -507.421 -158.216 363.917 -251.425 -350.097 -212.101 542.281 -266.921 39.5923 PRESSAVG: 46631000 -85.2625 43.3036 -0.0539473 43.3036 49.9365 -12.0565 -0.0539472 -12.0565 -1.81741 GPRESSAVG: 46631000 -85.9137 44.5104 0.752806 41.9534 48.036 -12.5699 2.51757 -11.3362 -1.66452 TIMING: 46631000 CPU: 35292.9, 0.00845137/step Wall: 35292.9, 0.00845137/step, 7.90908 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46631000 1840.2603 10358.1048 6781.2327 84.8335 -67973.2083 -583.9082 0.0000 0.0000 21846.2205 -27646.4648 308.7677 -49492.6853 -27480.2099 309.7703 -281.3213 -272.6416 311445.8959 -12.3811 -13.1808 PRESSURE: 46631500 -263.961 4.32951 -112.638 4.32951 81.1154 -42.1039 -112.638 -42.1039 773.859 GPRESSURE: 46631500 -247.809 -186.765 -218.316 -117.385 95.9496 -88.8625 -121.51 -118.662 800.723 PRESSAVG: 46631500 -82.2581 -7.31509 -65.6796 -7.31509 63.6475 2.73377 -65.6796 2.73377 -13.3308 GPRESSAVG: 46631500 -82.6567 -7.68844 -64.6267 -6.27567 64.7262 0.359449 -65.0839 3.84372 -14.1987 TIMING: 46631500 CPU: 35297.1, 0.00841951/step Wall: 35297.1, 0.00841951/step, 7.87809 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46631500 1852.8230 10387.4206 6761.6899 79.5204 -67805.7407 -516.7185 0.0000 0.0000 21892.0142 -27348.9910 309.4149 -49241.0052 -27178.7732 309.3296 197.0044 216.2881 312202.6493 -10.6472 -10.7097 LDB: ============= START OF LOAD BALANCING ============== 35302.4 LDB: ============== END OF LOAD BALANCING =============== 35302.4 LDB: =============== DONE WITH MIGRATION ================ 35302.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35302.8 LDB: Largest compute 89 load 0.045287 is 15.1% of average load 0.300499 LDB: Average compute 0.010256 is 3.4% of average load 0.300499 LDB: TIME 35302.8 LOAD: AVG 0.300499 MAX 0.331758 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35302.8 LOAD: AVG 0.300499 MAX 0.331758 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35302.8 LOAD: AVG 0.300499 MAX 0.316934 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35302.8 LDB: =============== DONE WITH MIGRATION ================ 35302.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46632000 28.7636 -345.384 -55.3775 -345.384 431.612 88.649 -55.3775 88.649 -435.439 GPRESSURE: 46632000 73.7035 -434.731 10.6178 -197.966 398.276 -3.28419 -80.3151 61.312 -319.443 PRESSAVG: 46632000 -67.7167 -43.0652 -1.54945 -43.0652 57.591 16.794 -1.54945 16.794 6.02928 GPRESSAVG: 46632000 -67.4074 -42.4801 -2.67654 -43.4971 56.5837 17.0086 -2.27351 17.279 5.03913 TIMING: 46632000 CPU: 35301.3, 0.00850865/step Wall: 35301.3, 0.00850865/step, 7.96031 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46632000 1858.0736 10374.4107 6835.1014 80.7934 -68000.7574 -507.1359 0.0000 0.0000 21802.5150 -27556.9992 308.1499 -49359.5142 -27396.0214 309.4012 8.3120 50.8454 310174.8209 -1.3655 -1.9282 PRESSURE: 46632500 -755.324 36.6902 213.853 36.6902 -626.305 -63.5156 213.853 -63.5156 -161.358 GPRESSURE: 46632500 -742.522 93.0044 185.175 -36.3959 -563.827 -57.335 159.922 -298.557 -193.678 PRESSAVG: 46632500 -60.9345 -8.49161 -75.2903 -8.49161 0.244558 46.5736 -75.2903 46.5736 13.6171 GPRESSAVG: 46632500 -61.574 -7.95776 -73.8506 -9.0722 0.286117 46.7419 -75.6762 45.7353 14.0887 TIMING: 46632500 CPU: 35305.5, 0.00842712/step Wall: 35305.5, 0.00842712/step, 7.88287 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46632500 1908.9524 10277.9939 6825.8633 85.9268 -67746.4364 -635.5999 0.0000 0.0000 21771.1897 -27512.1103 307.7072 -49283.3000 -27344.6366 309.1980 -514.3294 -500.0094 311278.9494 -15.6909 -15.7331 PRESSURE: 46633000 -14.5835 -219.625 205.305 -219.625 -534.007 181.801 205.305 181.801 -493.914 GPRESSURE: 46633000 -34.1398 -223.605 101.465 -233.898 -495.847 299.321 13.9188 243.422 -397.676 PRESSAVG: 46633000 54.3066 15.6523 18.815 15.6523 -39.1063 35.8144 18.815 35.8144 -7.37604 GPRESSAVG: 46633000 55.083 15.4135 18.3093 17.2329 -38.5298 34.4789 17.8353 37.5552 -5.56752 TIMING: 46633000 CPU: 35309.8, 0.0084457/step Wall: 35309.8, 0.0084457/step, 7.89908 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46633000 1910.9457 10485.7911 6817.8027 85.0009 -67713.9045 -623.0328 0.0000 0.0000 22015.5623 -27021.8347 311.1611 -49037.3970 -26853.8389 309.9942 -347.5014 -309.2212 311342.7572 2.6081 3.6619 PRESSURE: 46633500 350.328 -143.778 -39.5123 -143.778 126.922 214.044 -39.5123 214.044 -124.955 GPRESSURE: 46633500 294.115 -153.287 -29.3007 67.5663 133.613 302.616 13.2657 95.2102 -33.3096 PRESSAVG: 46633500 44.6424 23.1515 -14.5344 23.1515 -94.0903 -42.7148 -14.5344 -42.7148 23.0407 GPRESSAVG: 46633500 44.1318 20.8784 -15.0745 23.4299 -93.5284 -43.2221 -12.7436 -44.7309 24.4198 TIMING: 46633500 CPU: 35314, 0.00848032/step Wall: 35314, 0.00848032/step, 7.93028 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46633500 1875.3792 10404.0978 6757.7867 85.4704 -67951.6191 -604.8915 0.0000 0.0000 22064.8226 -27368.9539 311.8573 -49433.7764 -27192.3886 311.5627 117.4315 131.4727 310466.0685 -8.8024 -8.3256 LDB: ============= START OF LOAD BALANCING ============== 35316 LDB: ============== END OF LOAD BALANCING =============== 35316 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35316 LDB: ============= START OF LOAD BALANCING ============== 35316.3 LDB: Largest compute 87 load 0.041394 is 13.8% of average load 0.300473 LDB: Average compute 0.010255 is 3.4% of average load 0.300473 LDB: TIME 35316.3 LOAD: AVG 0.300473 MAX 0.324654 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35316.3 LOAD: AVG 0.300473 MAX 0.324654 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35316.3 LOAD: AVG 0.300473 MAX 0.316837 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35316.3 LDB: =============== DONE WITH MIGRATION ================ 35316.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46634000 -717.095 92.112 45.7404 92.112 -353.856 91.0278 45.7404 91.0278 -523.777 GPRESSURE: 46634000 -802.295 -97.188 61.0952 88.905 -317.04 40.7194 -79.1773 184.826 -464.453 PRESSAVG: 46634000 -15.7461 26.0083 39.9805 26.0083 21.2165 -21.0565 39.9805 -21.0565 -30.5159 GPRESSAVG: 46634000 -16.7727 25.3662 40.2931 26.2684 20.6162 -21.2495 39.8279 -21.2945 -30.7839 TIMING: 46634000 CPU: 35318.2, 0.00847442/step Wall: 35318.2, 0.00847442/step, 7.92358 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46634000 1916.9165 10383.6757 6800.9093 97.7099 -67451.9073 -956.5052 0.0000 0.0000 22043.7515 -27165.4496 311.5595 -49209.2011 -26989.1444 310.2207 -531.5761 -527.9295 311502.7988 -8.3485 -8.9801 PRESSURE: 46634500 638.071 117.491 215.893 117.491 -157.56 -3.83506 215.893 -3.83506 229.958 GPRESSURE: 46634500 506.285 4.04697 333.243 213.455 -49.9242 254.47 103.279 -122.997 262.349 PRESSAVG: 46634500 53.7223 25.1098 -59.3721 25.1098 -52.6423 35.7483 -59.3721 35.7483 3.01564 GPRESSAVG: 46634500 52.7782 25.0952 -57.7047 24.2958 -53.2523 37.2722 -59.8779 35.8748 2.54166 TIMING: 46634500 CPU: 35322.5, 0.0084346/step Wall: 35322.5, 0.0084346/step, 7.88518 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46634500 1825.6273 10337.9757 6819.0499 68.9859 -67618.7562 -712.3757 0.0000 0.0000 22195.5552 -27083.9378 313.7051 -49279.4930 -26914.4154 312.0341 236.8227 239.5699 311120.9752 1.3652 0.6892 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 -172.051 370.014 -460.282 370.014 105.059 195.892 -460.282 195.892 -300.549 GPRESSURE: 46635000 -104.257 291.136 -389.806 239.924 161.439 269.32 -432.466 -54.0495 -374.197 PRESSAVG: 46635000 -84.0597 -24.64 17.2903 -24.64 58.0847 -35.7806 17.2903 -35.7806 11.5937 GPRESSAVG: 46635000 -83.1526 -23.0667 16.6447 -24.636 57.7983 -37.6876 16.6205 -36.682 12.002 TIMING: 46635000 CPU: 35326.7, 0.00851875/step Wall: 35326.7, 0.00851875/step, 7.96266 hours remaining, 3875.238281 MB of memory 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 1882.0334 10425.9367 6851.0210 81.8287 -68078.9665 -489.4281 0.0000 0.0000 21835.4758 -27492.0989 308.6158 -49327.5747 -27327.3645 310.8874 -122.5138 -105.6717 311818.2102 -4.7938 -4.4508 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46635000 LDB: ============= START OF LOAD BALANCING ============== 35329.5 LDB: ============== END OF LOAD BALANCING =============== 35329.5 LDB: =============== DONE WITH MIGRATION ================ 35329.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35329.9 LDB: Largest compute 145 load 0.041062 is 13.7% of average load 0.299625 LDB: Average compute 0.010217 is 3.4% of average load 0.299625 LDB: TIME 35329.9 LOAD: AVG 0.299625 MAX 0.322531 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35329.9 LOAD: AVG 0.299625 MAX 0.322531 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35329.9 LOAD: AVG 0.299625 MAX 0.315664 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35329.9 LDB: =============== DONE WITH MIGRATION ================ 35329.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46635500 -103.058 -30.0537 418.298 -30.0537 320.765 151.776 418.298 151.776 -77.3919 GPRESSURE: 46635500 -51.0014 -164.76 379.662 -22.064 426.008 277.84 431.422 175.931 -107.539 PRESSAVG: 46635500 36.3558 -11.9054 -38.4324 -11.9054 -74.4484 9.60766 -38.4324 9.60766 4.34859 GPRESSAVG: 46635500 37.3688 -13.6779 -39.1421 -10.7832 -75.8869 9.73283 -36.3255 11.1679 4.82588 TIMING: 46635500 CPU: 35330.9, 0.00843013/step Wall: 35330.9, 0.00843013/step, 7.87866 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46635500 1869.1183 10286.2457 6853.0503 85.2471 -68007.3413 -441.3840 0.0000 0.0000 21855.7976 -27499.2663 308.9030 -49355.0639 -27324.4398 309.7287 46.7718 89.1558 311254.0990 -11.2480 -11.2308 PRESSURE: 46636000 -46.1137 378.266 241.426 378.266 647.181 247.101 241.426 247.101 223.283 GPRESSURE: 46636000 -141.673 256.438 264.706 417.601 619.588 81.0082 -86.819 10.91 408.177 PRESSAVG: 46636000 1.99922 -4.10083 23.3014 -4.10083 107.203 95.1931 23.3014 95.1931 -8.47612 GPRESSAVG: 46636000 3.25872 -2.37839 25.4863 -5.74838 107.511 97.0963 20.6091 97.1269 -8.28068 TIMING: 46636000 CPU: 35335.2, 0.00844852/step Wall: 35335.2, 0.00844852/step, 7.89467 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46636000 1827.4738 10401.4215 6921.1454 94.0767 -68081.5621 -464.6268 0.0000 0.0000 21883.4005 -27418.6710 309.2932 -49302.0715 -27249.5164 309.6505 274.7834 295.3640 309260.1251 33.5753 34.1631 PRESSURE: 46636500 -110.603 -105.367 -22.1945 -105.367 -650.193 206.098 -22.1945 206.098 152.615 GPRESSURE: 46636500 -86.8368 -35.2697 -57.1866 -109.288 -421.291 -39.9732 -13.8428 206.339 -18.3638 PRESSAVG: 46636500 -81.0555 49.6328 -6.38755 49.6328 96.5608 -27.1016 -6.38755 -27.1016 -17.1662 GPRESSAVG: 46636500 -81.101 49.6396 -6.07658 49.4034 97.1454 -28.5892 -4.36251 -29.0279 -17.3198 TIMING: 46636500 CPU: 35339.4, 0.0084415/step Wall: 35339.4, 0.0084415/step, 7.88694 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46636500 1855.7194 10286.8383 6868.4450 80.2099 -68041.6697 -595.0406 0.0000 0.0000 22029.7182 -27515.7794 311.3612 -49545.4976 -27332.3496 309.3668 -202.7268 -175.4973 311074.7893 -0.5536 -0.4252 LDB: ============= START OF LOAD BALANCING ============== 35343 LDB: ============== END OF LOAD BALANCING =============== 35343 LDB: =============== DONE WITH MIGRATION ================ 35343 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35343.4 LDB: Largest compute 130 load 0.041651 is 13.9% of average load 0.298666 LDB: Average compute 0.010208 is 3.4% of average load 0.298666 LDB: TIME 35343.4 LOAD: AVG 0.298666 MAX 0.324511 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35343.4 LOAD: AVG 0.298666 MAX 0.324511 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35343.4 LOAD: AVG 0.298666 MAX 0.314887 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35343.4 LDB: =============== DONE WITH MIGRATION ================ 35343.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46637000 -174.459 44.9706 52.423 44.9706 -317.395 21.213 52.423 21.213 -495.848 GPRESSURE: 46637000 -142.268 105.779 38.2337 50.154 -300.569 249.058 -171.778 20.1401 -481.291 PRESSAVG: 46637000 -71.5199 -13.5967 -47.1107 -13.5967 51.0099 -21.0629 -47.1107 -21.0629 -5.48958 GPRESSAVG: 46637000 -72.5563 -14.5415 -47.0227 -14.8913 51.8369 -22.1929 -45.6433 -20.0371 -5.55781 TIMING: 46637000 CPU: 35343.6, 0.00849431/step Wall: 35343.6, 0.00849431/step, 7.93511 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46637000 1875.8563 10293.7068 6859.0991 77.3583 -68038.4948 -675.7385 0.0000 0.0000 21834.2755 -27773.9373 308.5988 -49608.2129 -27599.0347 309.6380 -329.2339 -308.0425 310705.0846 -8.6665 -8.7591 PRESSURE: 46637500 408.657 -32.0426 122.12 -32.0426 -485.106 39.5393 122.12 39.5393 97.0455 GPRESSURE: 46637500 260.811 -119.839 176.093 18.5893 -319.024 -38.9783 109.186 141.566 112.774 PRESSAVG: 46637500 -66.2349 19.6918 44.1173 19.6918 22.8561 20.3567 44.1173 20.3567 14.4782 GPRESSAVG: 46637500 -66.4598 21.6601 43.5412 19.2434 24.1047 21.6089 45.1316 22.278 12.8222 TIMING: 46637500 CPU: 35347.8, 0.00841808/step Wall: 35347.8, 0.00841808/step, 7.86272 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46637500 1858.3138 10401.0336 6813.5470 83.4998 -67966.9928 -537.1173 0.0000 0.0000 21891.4387 -27456.2771 309.4068 -49347.7158 -27284.7999 309.0895 6.8652 18.1868 311731.7706 -9.6335 -9.8443 PRESSURE: 46638000 107.839 -138.588 -81.4757 -138.588 412.325 -10.0863 -81.4757 -10.0863 -183.947 GPRESSURE: 46638000 195.813 -135.366 -44.5357 -76.0662 321.51 -71.4657 71.6785 -82.6901 -107.856 PRESSAVG: 46638000 -22.9531 57.5495 65.4025 57.5495 -5.90313 -75.1002 65.4025 -75.1002 25.7386 GPRESSAVG: 46638000 -19.9006 58.5887 64.9383 57.122 -6.69639 -74.9602 62.7584 -76.0196 24.9754 TIMING: 46638000 CPU: 35352, 0.00841/step Wall: 35352, 0.00841/step, 7.85401 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46638000 1868.7949 10370.4161 6829.5899 81.5833 -68214.9378 -496.5937 0.0000 0.0000 22016.6766 -27544.4708 311.1768 -49561.1474 -27374.5868 308.8256 112.0721 136.4888 310680.3373 -1.0392 -0.5406 LDB: ============= START OF LOAD BALANCING ============== 35356.6 LDB: ============== END OF LOAD BALANCING =============== 35356.6 LDB: =============== DONE WITH MIGRATION ================ 35356.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35356.9 LDB: Largest compute 130 load 0.041837 is 13.9% of average load 0.300432 LDB: Average compute 0.010232 is 3.4% of average load 0.300432 LDB: TIME 35356.9 LOAD: AVG 0.300432 MAX 0.324419 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35356.9 LOAD: AVG 0.300432 MAX 0.324419 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35356.9 LOAD: AVG 0.300432 MAX 0.316706 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35356.9 LDB: =============== DONE WITH MIGRATION ================ 35356.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46638500 -10.6515 78.2411 -258.978 78.2411 145.686 249.12 -258.978 249.12 442.455 GPRESSURE: 46638500 82.7983 150.681 -122.975 198.793 192.29 280.606 -249.89 219.561 335.599 PRESSAVG: 46638500 -45.3214 9.95126 37.4463 9.95126 16.5154 5.76489 37.4463 5.76489 -12.7722 GPRESSAVG: 46638500 -45.7162 9.1482 37.1638 11.3581 18.6375 4.37877 37.6675 5.81738 -13.7047 TIMING: 46638500 CPU: 35356.3, 0.00849417/step Wall: 35356.3, 0.00849417/step, 7.93143 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46638500 1855.4357 10332.0794 6859.0964 86.6320 -67920.9519 -564.1409 0.0000 0.0000 21874.1895 -27477.6598 309.1630 -49351.8493 -27307.9188 308.6354 192.4965 203.5623 310810.2628 -13.8594 -13.5945 PRESSURE: 46639000 -98.4064 -487.477 295.096 -487.477 35.484 -229.335 295.096 -229.335 76.672 GPRESSURE: 46639000 -186.392 -618.346 494.865 -359.897 221.516 -123.275 336.63 -201.583 -0.679163 PRESSAVG: 46639000 -89.8793 0.839858 41.8972 0.839858 32.9088 4.5849 41.8972 4.5849 1.29044 GPRESSAVG: 46639000 -90.8129 1.85304 43.7469 -1.92535 32.1009 5.44099 39.15 2.84883 3.8368 TIMING: 46639000 CPU: 35360.5, 0.00840654/step Wall: 35360.5, 0.00840655/step, 7.84844 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46639000 1849.0248 10255.3996 6850.8976 81.4840 -67801.5124 -417.6486 0.0000 0.0000 21967.6674 -27214.6875 310.4842 -49182.3550 -27037.9450 309.9667 4.5832 11.4818 312283.2571 -18.5600 -18.2917 PRESSURE: 46639500 84.4261 89.3873 230.189 89.3873 269.89 24.3926 230.189 24.3926 -392.108 GPRESSURE: 46639500 107.176 43.3133 409.625 234.432 353.89 10.1661 150.432 -26.7481 -376.047 PRESSAVG: 46639500 15.4776 3.34393 -30.7539 3.34393 41.7773 17.2962 -30.7539 17.2962 16.6807 GPRESSAVG: 46639500 15.6729 4.19485 -31.5173 1.86609 42.7633 16.2557 -30.4753 14.8962 17.7224 TIMING: 46639500 CPU: 35364.7, 0.00841095/step Wall: 35364.7, 0.00841095/step, 7.85139 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46639500 1893.7672 10301.3097 6877.2930 92.2425 -68023.9662 -375.8966 0.0000 0.0000 21861.9321 -27373.3181 308.9897 -49235.2503 -27205.8771 310.3982 -12.5970 28.3400 311039.1297 24.6452 25.3862 LDB: ============= START OF LOAD BALANCING ============== 35370 LDB: ============== END OF LOAD BALANCING =============== 35370 LDB: =============== DONE WITH MIGRATION ================ 35370 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35370.3 LDB: Largest compute 130 load 0.042083 is 14.1% of average load 0.299005 LDB: Average compute 0.010210 is 3.4% of average load 0.299005 LDB: TIME 35370.3 LOAD: AVG 0.299005 MAX 0.323511 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35370.3 LOAD: AVG 0.299005 MAX 0.323511 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35370.3 LOAD: AVG 0.299005 MAX 0.31512 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35370.3 LDB: =============== DONE WITH MIGRATION ================ 35370.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46640000 WRITING COORDINATES TO RESTART FILE AT STEP 46640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46640000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46640000 -639.259 314.841 358.699 314.841 -821.79 18.7729 358.699 18.7729 -532.903 GPRESSURE: 46640000 -736.345 249.172 178.496 126.441 -675.274 0.173375 197.057 114.046 -489.705 PRESSAVG: 46640000 -34.1706 81.4385 56.2928 81.4385 -3.16596 -10.7765 56.2928 -10.7765 -17.7596 GPRESSAVG: 46640000 -36.1524 80.3839 55.1581 83.6227 -3.95848 -12.2321 58.6668 -7.89933 -17.1202 TIMING: 46640000 CPU: 35368.9, 0.00841165/step Wall: 35368.9, 0.00841165/step, 7.85087 hours remaining, 3875.238281 MB of memory 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 1891.8474 10185.4280 6848.7987 80.6035 -67596.5214 -798.3075 0.0000 0.0000 22088.1557 -27299.9954 312.1871 -49388.1511 -27126.1585 310.3654 -664.6508 -633.7746 312244.1942 -18.3654 -19.0770 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46640000 PRESSURE: 46640500 -93.1822 -65.4326 -160.951 -65.4326 1025.47 -38.7931 -160.951 -38.7931 391.888 GPRESSURE: 46640500 -8.03137 -173.944 -106.271 -131.492 981.861 -15.0594 85.3945 -249.352 492.052 PRESSAVG: 46640500 -25.3162 1.31902 78.038 1.31902 20.8617 64.2905 78.038 64.2905 28.3966 GPRESSAVG: 46640500 -26.06 2.2009 77.0576 -1.61919 20.5822 66.7834 78.0192 63.4774 28.4773 TIMING: 46640500 CPU: 35373.1, 0.00839056/step Wall: 35373.1, 0.00839056/step, 7.83002 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46640500 1816.6520 10209.5785 6871.8932 78.4165 -67868.7412 -425.0265 0.0000 0.0000 22059.7349 -27257.4926 311.7854 -49317.2275 -27079.9919 310.9728 441.3934 488.6272 311440.8573 7.9807 7.6665 PRESSURE: 46641000 28.997 92.3385 5.06107 92.3385 130.021 65.7179 5.06107 65.7179 64.4135 GPRESSURE: 46641000 74.1838 -19.9618 11.7498 72.0598 101.839 -14.4824 -94.1366 -92.6752 96.5927 PRESSAVG: 46641000 11.7054 40.0694 -42.6659 40.0694 30.0194 42.8292 -42.6659 42.8292 17.608 GPRESSAVG: 46641000 12.0333 39.687 -43.1905 40.4924 32.551 40.1237 -42.4198 41.6869 17.4067 TIMING: 46641000 CPU: 35377.3, 0.00837373/step Wall: 35377.3, 0.00837373/step, 7.81316 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46641000 1838.6648 10445.4066 6793.6386 85.1835 -67837.2497 -667.0622 0.0000 0.0000 22099.5636 -27241.8549 312.3483 -49341.4185 -27075.6547 309.9283 74.4771 90.8719 311377.8061 19.7776 20.6637 PRESSURE: 46641500 505.23 -10.5895 19.4169 -10.5895 8.19942 -31.5988 19.4169 -31.5988 -8.82928 GPRESSURE: 46641500 472.6 -83.9206 55.9502 -31.2755 -48.9639 21.169 116.15 10.9481 122.835 PRESSAVG: 46641500 -37.3834 56.5966 -23.0545 56.5966 -1.73364 -10.9483 -23.0545 -10.9483 7.52066 GPRESSAVG: 46641500 -39.1373 57.4011 -23.0051 55.2225 -0.533317 -10.6486 -22.8296 -9.60964 8.36935 TIMING: 46641500 CPU: 35381.5, 0.00838738/step Wall: 35381.5, 0.00838738/step, 7.82472 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46641500 1821.1279 10347.9808 6828.0333 95.2214 -67691.2156 -534.8508 0.0000 0.0000 21977.0422 -27156.6608 310.6167 -49133.7030 -26988.5683 310.8272 168.2000 182.1571 311599.1213 -10.5321 -10.4338 LDB: ============= START OF LOAD BALANCING ============== 35383.4 LDB: ============== END OF LOAD BALANCING =============== 35383.4 LDB: =============== DONE WITH MIGRATION ================ 35383.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35383.8 LDB: Largest compute 130 load 0.044818 is 15.0% of average load 0.299428 LDB: Average compute 0.010221 is 3.4% of average load 0.299428 LDB: TIME 35383.8 LOAD: AVG 0.299428 MAX 0.323164 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35383.8 LOAD: AVG 0.299428 MAX 0.323164 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35383.8 LOAD: AVG 0.299428 MAX 0.315817 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35383.8 LDB: =============== DONE WITH MIGRATION ================ 35383.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46642000 271.057 -173.497 -350.121 -173.497 37.7708 -122.067 -350.121 -122.067 441.624 GPRESSURE: 46642000 130.836 -143.927 -271.889 -136.622 217.922 -119.668 -248.673 -140.495 479.098 PRESSAVG: 46642000 -12.6724 64.4677 -24.0952 64.4677 11.6459 -38.4942 -24.0952 -38.4942 -7.39891 GPRESSAVG: 46642000 -13.452 63.8329 -22.785 67.5322 9.88537 -40.3715 -24.5539 -38.0785 -8.47915 TIMING: 46642000 CPU: 35385.7, 0.00849/step Wall: 35385.7, 0.00849001/step, 7.91929 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46642000 1854.2485 10391.6463 6817.4569 88.1743 -68113.6078 -473.5312 0.0000 0.0000 21984.0218 -27451.5912 310.7153 -49435.6131 -27285.4527 310.6001 250.1506 275.9520 311384.2204 -2.8085 -4.0153 PRESSURE: 46642500 146.204 -249.415 190.866 -249.415 -367.009 137.209 190.866 137.209 -404.75 GPRESSURE: 46642500 25.4692 -223.364 154.298 -201.436 -490.98 10.8607 261.409 307.994 -234.942 PRESSAVG: 46642500 -17.4351 35.1938 -27.2128 35.1938 4.51288 -31.9898 -27.2128 -31.9898 -27.8646 GPRESSAVG: 46642500 -18.1051 33.9393 -26.651 35.4573 5.22034 -31.3778 -27.4714 -30.9696 -26.6442 TIMING: 46642500 CPU: 35389.9, 0.00846238/step Wall: 35389.9, 0.00846238/step, 7.89234 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46642500 1861.6820 10321.8792 6832.9419 90.2321 -68015.9756 -624.1218 0.0000 0.0000 21752.9866 -27780.3755 307.4499 -49533.3621 -27613.8211 308.9851 -208.5182 -233.4844 310033.7990 -13.5956 -13.1763 PRESSURE: 46643000 622.101 256.651 190.895 256.651 -506.966 18.1069 190.895 18.1069 -810.438 GPRESSURE: 46643000 451.37 228.892 34.1842 192.677 -430.119 43.0678 305.964 -48.7707 -749.711 PRESSAVG: 46643000 -24.7344 -39.7509 27.6812 -39.7509 -11.0328 0.824683 27.6812 0.824683 1.69107 GPRESSAVG: 46643000 -23.3298 -40.1251 26.6139 -41.4738 -10.0196 0.151182 28.6385 2.32489 0.0218331 TIMING: 46643000 CPU: 35394.2, 0.00841675/step Wall: 35394.2, 0.00841675/step, 7.84862 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46643000 1821.2894 10419.8938 6791.5665 102.8861 -67876.9638 -624.9255 0.0000 0.0000 21811.2124 -27555.0410 308.2729 -49366.2534 -27387.4982 307.9957 -231.7675 -242.8200 310937.3843 -11.3587 -11.1092 LDB: ============= START OF LOAD BALANCING ============== 35397 LDB: ============== END OF LOAD BALANCING =============== 35397 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35397 LDB: ============= START OF LOAD BALANCING ============== 35397.3 LDB: Largest compute 1194 load 0.043566 is 14.6% of average load 0.299366 LDB: Average compute 0.010231 is 3.4% of average load 0.299366 LDB: TIME 35397.3 LOAD: AVG 0.299366 MAX 0.331723 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35397.3 LOAD: AVG 0.299366 MAX 0.331723 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35397.3 LOAD: AVG 0.299366 MAX 0.315407 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35397.3 LDB: =============== DONE WITH MIGRATION ================ 35397.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46643500 -166.598 -462.79 155.724 -462.79 -221.006 378.166 155.724 378.166 -312.419 GPRESSURE: 46643500 -30.2497 -563.48 118.077 -357.756 -128.956 376.087 330.303 396.031 -461.481 PRESSAVG: 46643500 33.5815 13.1767 8.14273 13.1767 -30.9508 24.8803 8.14273 24.8803 -5.59669 GPRESSAVG: 46643500 32.6348 10.8819 8.03737 12.5813 -30.1193 24.9111 8.543 25.5072 -5.18698 TIMING: 46643500 CPU: 35398.4, 0.00847366/step Wall: 35398.4, 0.00847366/step, 7.90051 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46643500 1879.4556 10307.7023 6814.1140 84.6411 -67868.6057 -534.7574 0.0000 0.0000 21904.7945 -27412.6556 309.5955 -49317.4501 -27243.8215 309.1650 -233.3411 -206.8956 311178.0058 -0.9887 -0.8905 PRESSURE: 46644000 303.011 73.1214 37.9853 73.1214 -30.2538 -416.671 37.9853 -416.671 504.874 GPRESSURE: 46644000 139.442 -39.9299 -5.55732 -49.8437 3.23758 -474.826 0.0742204 -302.251 692.161 PRESSAVG: 46644000 13.9023 2.33648 68.6383 2.33648 11.9302 -30.5373 68.6383 -30.5373 -4.04272 GPRESSAVG: 46644000 13.4586 1.34058 68.2749 1.97704 11.5418 -33.3654 67.3505 -31.1941 -4.74883 TIMING: 46644000 CPU: 35402.6, 0.00843478/step Wall: 35402.6, 0.00843478/step, 7.86309 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46644000 1878.7942 10344.6449 6819.9507 84.6963 -68002.5755 -481.8152 0.0000 0.0000 21801.5637 -27554.7408 308.1365 -49356.3045 -27384.0992 309.4666 259.2106 278.2802 309599.5697 7.2633 6.7505 PRESSURE: 46644500 211.381 218.998 131.825 218.998 214.267 456.172 131.825 456.172 138.077 GPRESSURE: 46644500 288.462 150.248 4.99101 44.7852 114.306 325.471 -25.4672 704.055 183.524 PRESSAVG: 46644500 15.7874 40.8099 64.5857 40.8099 34.4913 -13.9848 64.5857 -13.9848 20.0892 GPRESSAVG: 46644500 16.6277 41.3662 65.4315 38.5465 34.3887 -13.5569 64.9042 -13.9091 19.4243 TIMING: 46644500 CPU: 35406.8, 0.00842513/step Wall: 35406.8, 0.00842513/step, 7.85292 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46644500 1823.0645 10418.3767 6836.7637 90.6075 -67728.5583 -700.5404 0.0000 0.0000 21831.5102 -27428.7761 308.5598 -49260.2863 -27255.4296 309.8820 187.9085 195.4308 310260.5883 23.4560 23.4803 LDB: ============= START OF LOAD BALANCING ============== 35410.5 LDB: ============== END OF LOAD BALANCING =============== 35410.5 LDB: =============== DONE WITH MIGRATION ================ 35410.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35410.8 LDB: Largest compute 1194 load 0.042108 is 14.0% of average load 0.299796 LDB: Average compute 0.010233 is 3.4% of average load 0.299796 LDB: TIME 35410.8 LOAD: AVG 0.299796 MAX 0.322124 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35410.8 LOAD: AVG 0.299796 MAX 0.322124 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35410.8 LOAD: AVG 0.299796 MAX 0.316018 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35410.8 LDB: =============== DONE WITH MIGRATION ================ 35410.8 Info: useSync: 1 useProxySync: 0 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 6.27362 478.339 -180.07 478.339 294.445 -311.013 -180.07 -311.013 118.99 GPRESSURE: 46645000 15.8973 389.086 -170.064 408.924 279.404 -254.104 -47.9509 -205.876 251.165 PRESSAVG: 46645000 13.365 24.4098 55.8625 24.4098 -63.0974 0.131895 55.8625 0.131895 28.2807 GPRESSAVG: 46645000 13.8997 23.147 57.124 27.1386 -63.8184 -0.398859 53.6244 -1.76684 29.5457 TIMING: 46645000 CPU: 35411, 0.00844121/step Wall: 35411, 0.00844121/step, 7.86674 hours remaining, 3875.238281 MB of memory 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 1875.2122 10364.3003 6844.0693 80.8001 -67690.8750 -663.4931 0.0000 0.0000 21945.5900 -27244.3963 310.1721 -49189.9863 -27078.2126 310.8875 139.9031 182.1556 311606.1823 -7.1506 -6.7910 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46645000 PRESSURE: 46645500 -190.673 116.012 19.6605 116.012 489.999 -97.5127 19.6605 -97.5127 59.8214 GPRESSURE: 46645500 -165.226 153.456 40.4461 132.652 401.9 154.313 145.691 -390.81 125.943 PRESSAVG: 46645500 12.9691 -15.4408 47.2596 -15.4408 41.129 -55.1957 47.2596 -55.1957 -13.2579 GPRESSAVG: 46645500 14.2886 -12.2823 46.8947 -17.3193 40.6276 -55.2239 49.9475 -54.1158 -14.4423 TIMING: 46645500 CPU: 35415.3, 0.00851742/step Wall: 35415.3, 0.00851742/step, 7.93658 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46645500 1840.6158 10392.5060 6814.7129 82.9605 -67740.8820 -657.0903 0.0000 0.0000 21984.8124 -27282.3647 310.7265 -49267.1771 -27114.5360 310.6500 119.7159 120.8725 311078.0079 13.6134 13.4913 PRESSURE: 46646000 -74.137 182.112 360.365 182.112 -90.1098 -34.4091 360.365 -34.4091 -139.902 GPRESSURE: 46646000 20.4868 132.29 347.474 169.749 -100.528 -60.3931 58.3947 -22.9273 -231.48 PRESSAVG: 46646000 -35.8906 44.1975 13.5041 44.1975 14.5961 32.7971 13.5041 32.7971 9.71221 GPRESSAVG: 46646000 -38.3956 43.8182 14.4334 46.6362 15.5372 33.5889 11.7264 32.188 8.19047 TIMING: 46646000 CPU: 35419.5, 0.00844424/step Wall: 35419.5, 0.00844424/step, 7.86722 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46646000 1793.5410 10437.2354 6832.9464 79.9891 -67534.1854 -739.4061 0.0000 0.0000 21841.9766 -27287.9029 308.7077 -49129.8796 -27124.5301 310.9417 -101.3829 -103.8405 310198.3007 -3.8608 -4.8893 LDB: ============= START OF LOAD BALANCING ============== 35424 LDB: ============== END OF LOAD BALANCING =============== 35424 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35424 LDB: ============= START OF LOAD BALANCING ============== 35424.4 LDB: Largest compute 1194 load 0.046710 is 15.7% of average load 0.298312 LDB: Average compute 0.010221 is 3.4% of average load 0.298312 LDB: TIME 35424.4 LOAD: AVG 0.298312 MAX 0.326027 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35424.4 LOAD: AVG 0.298312 MAX 0.326027 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35424.4 LOAD: AVG 0.298312 MAX 0.313673 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35424.4 LDB: =============== DONE WITH MIGRATION ================ 35424.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46646500 423.894 207.096 -7.11273 207.096 47.9145 328.969 -7.11273 328.969 168.943 GPRESSURE: 46646500 481.948 6.01364 -84.4844 5.58913 43.3013 333.548 -94.172 156.365 144.574 PRESSAVG: 46646500 -26.1231 -19.4426 70.7648 -19.4426 68.7645 62.5941 70.7648 62.5941 8.21071 GPRESSAVG: 46646500 -24.9335 -19.3219 71.8612 -21.9697 68.9735 64.4172 73.0136 61.6211 8.07227 TIMING: 46646500 CPU: 35423.8, 0.00849612/step Wall: 35423.8, 0.00849612/step, 7.91437 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46646500 1921.6291 10439.9931 6874.1498 80.9146 -67865.8033 -734.4825 0.0000 0.0000 22081.2126 -27202.3865 312.0890 -49283.5991 -27028.6955 310.7048 213.5838 223.2744 311642.4783 16.9507 17.3708 PRESSURE: 46647000 146.701 285.437 168.915 285.437 103.532 7.63738 168.915 7.63738 264.132 GPRESSURE: 46647000 248.608 322.424 155.856 70.8874 -149.388 -76.7881 -71.1735 15.7657 416.829 PRESSAVG: 46647000 -4.10445 -71.0821 95.537 -71.0821 51.1854 51.8742 95.537 51.8742 -0.0309444 GPRESSAVG: 46647000 -5.10537 -70.6432 94.7388 -71.2039 50.3665 52.1509 94.0179 50.4092 -1.11699 TIMING: 46647000 CPU: 35428, 0.00840888/step Wall: 35428, 0.00840888/step, 7.83194 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46647000 1895.4240 10388.5622 6862.2084 79.3293 -68021.2625 -592.8214 0.0000 0.0000 22187.2155 -27201.3445 313.5872 -49388.5600 -27038.5064 310.3947 171.4549 172.0161 310575.4426 15.6834 14.7147 PRESSURE: 46647500 -497.252 103.151 -371.651 103.151 -342.921 423.902 -371.651 423.902 85.6907 GPRESSURE: 46647500 -508.709 -42.9442 -319.79 38.9786 -286.013 316.754 -435.964 301.553 92.1722 PRESSAVG: 46647500 15.7509 -17.9574 23.7343 -17.9574 36.148 19.6792 23.7343 19.6792 2.51671 GPRESSAVG: 46647500 15.5836 -15.9068 23.2279 -19.1116 36.308 20.8222 25.5319 19.5538 2.20854 TIMING: 46647500 CPU: 35432.2, 0.00841969/step Wall: 35432.2, 0.00841969/step, 7.84084 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46647500 1858.9895 10367.3202 6809.2242 80.0369 -67824.1184 -614.4097 0.0000 0.0000 22131.1370 -27191.8203 312.7946 -49322.9573 -27016.0358 311.0586 -251.4938 -234.1833 310866.4165 18.1385 18.0334 LDB: ============= START OF LOAD BALANCING ============== 35437.5 LDB: ============== END OF LOAD BALANCING =============== 35437.5 LDB: =============== DONE WITH MIGRATION ================ 35437.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35437.9 LDB: Largest compute 2939 load 0.043559 is 14.5% of average load 0.299957 LDB: Average compute 0.010226 is 3.4% of average load 0.299957 LDB: TIME 35437.9 LOAD: AVG 0.299957 MAX 0.327033 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35437.9 LOAD: AVG 0.299957 MAX 0.327033 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35437.9 LOAD: AVG 0.299957 MAX 0.315809 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35437.9 LDB: =============== DONE WITH MIGRATION ================ 35437.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46648000 16.0643 -205.706 -288.992 -205.706 326.338 210.73 -288.992 210.73 531.388 GPRESSURE: 46648000 24.7004 -4.02022 -480.714 -275.19 414.117 145.419 -321.141 96.95 433.388 PRESSAVG: 46648000 -9.48059 -20.3077 -17.0425 -20.3077 -19.1515 -7.11013 -17.0425 -7.11013 2.67807 GPRESSAVG: 46648000 -10.3544 -20.5817 -17.2383 -19.7226 -19.3969 -8.68651 -16.929 -6.26671 3.07957 TIMING: 46648000 CPU: 35436.4, 0.00845409/step Wall: 35436.4, 0.00845409/step, 7.8717 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46648000 1855.2435 10176.5972 6857.3613 75.0478 -67899.9020 -573.8678 0.0000 0.0000 21941.3484 -27568.1715 310.1122 -49509.5200 -27398.6587 309.4960 291.2634 290.7349 310705.2984 -8.6513 -8.8906 PRESSURE: 46648500 46.9537 -73.2533 12.8784 -73.2533 129.035 -147.432 12.8784 -147.432 -294.624 GPRESSURE: 46648500 115.075 -110.158 217.851 56.9773 258.042 -29.5862 -171.642 -267.982 -481.07 PRESSAVG: 46648500 46.7989 -15.0831 38.2424 -15.0831 -40.8517 -57.1847 38.2424 -57.1847 -6.23749 GPRESSAVG: 46648500 46.8446 -17.174 38.9204 -14.8455 -41.8479 -58.9459 38.0121 -54.8059 -8.67694 TIMING: 46648500 CPU: 35440.6, 0.00846756/step Wall: 35440.6, 0.00846756/step, 7.88306 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46648500 1844.3915 10278.1734 6820.7021 87.2757 -67979.4150 -427.9465 0.0000 0.0000 21858.7404 -27518.0785 308.9446 -49376.8188 -27333.9250 309.4021 -39.5451 -35.9846 311602.1320 -0.0968 -1.2267 PRESSURE: 46649000 232.775 -187.188 142.484 -187.188 -236.466 -135.512 142.484 -135.512 -462.987 GPRESSURE: 46649000 279.243 -283.453 31.789 -121.869 -72.3054 -203.752 204.268 -46.7929 -647.831 PRESSAVG: 46649000 -46.7887 39.7532 -4.27992 39.7532 31.0552 -23.8033 -4.27992 -23.8033 -2.3251 GPRESSAVG: 46649000 -45.4332 40.9075 -4.43617 37.9057 33.7817 -27.4681 -4.88467 -23.8813 -1.69002 TIMING: 46649000 CPU: 35444.9, 0.00846333/step Wall: 35444.9, 0.00846333/step, 7.87795 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46649000 1783.7668 10393.8638 6755.8470 81.0581 -67681.9627 -723.7256 0.0000 0.0000 21866.4974 -27524.6553 309.0542 -49391.1526 -27359.9346 309.1010 -155.5596 -146.9644 310854.0789 -6.0195 -4.4472 PRESSURE: 46649500 -313.289 -184.004 -34.4641 -184.004 173.702 141.658 -34.4641 141.658 -140.379 GPRESSURE: 46649500 -249.389 -312.779 10.7689 -178.105 322.632 -79.0571 171.379 25.4957 -266.391 PRESSAVG: 46649500 -104.789 -8.83733 0.447668 -8.83733 75.5573 -28.4921 0.447668 -28.4921 13.93 GPRESSAVG: 46649500 -103.903 -10.2972 2.06867 -8.24662 75.5486 -26.1083 3.87446 -27.4437 13.505 TIMING: 46649500 CPU: 35449.1, 0.00846156/step Wall: 35449.1, 0.00846156/step, 7.87513 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46649500 1836.3525 10293.0747 6843.8034 99.0863 -67494.2533 -703.5398 0.0000 0.0000 21735.2004 -27390.2759 307.1985 -49125.4763 -27223.6272 309.3144 -93.3219 -64.3825 311511.7574 -5.1004 -4.9499 LDB: ============= START OF LOAD BALANCING ============== 35451.1 LDB: ============== END OF LOAD BALANCING =============== 35451.1 LDB: =============== DONE WITH MIGRATION ================ 35451.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35451.4 LDB: Largest compute 1194 load 0.047100 is 15.8% of average load 0.298220 LDB: Average compute 0.010208 is 3.4% of average load 0.298220 LDB: TIME 35451.4 LOAD: AVG 0.29822 MAX 0.323462 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35451.4 LOAD: AVG 0.29822 MAX 0.323462 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35451.4 LOAD: AVG 0.29822 MAX 0.314375 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35451.4 LDB: =============== DONE WITH MIGRATION ================ 35451.4 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 46650000 368.241 -186.056 209.386 -186.056 -123.302 341.753 209.386 341.753 -28.9839 GPRESSURE: 46650000 305.79 -210.829 282.648 -126.984 -114.881 379.692 220.931 294.789 83.7601 PRESSAVG: 46650000 -10.514 -7.36339 27.5017 -7.36339 2.34591 13.344 27.5017 13.344 -21.8924 GPRESSAVG: 46650000 -10.3036 -7.69707 26.2106 -8.7725 3.9259 12.1399 26.381 15.1903 -21.2911 TIMING: 46650000 CPU: 35453.4, 0.00849463/step Wall: 35453.4, 0.00849463/step, 7.90473 hours remaining, 3875.238281 MB of memory 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 1867.2216 10290.4880 6812.6150 87.2130 -67566.9530 -680.1140 0.0000 0.0000 21890.4121 -27299.1172 309.3923 -49189.5294 -27128.2301 309.8985 71.9849 91.5561 311425.5190 -10.0202 -9.2229 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46650000 PRESSURE: 46650500 438.276 1.09401 347.845 1.09401 -88.4224 -317.899 347.845 -317.899 -270.927 GPRESSURE: 46650500 365.077 -99.5685 520.971 -13.1424 82.9348 -564.808 270.13 -132.78 -276.727 PRESSAVG: 46650500 -36.0275 16.8847 15.0966 16.8847 87.7816 31.3194 15.0966 31.3194 7.25419 GPRESSAVG: 46650500 -34.273 16.4231 15.3927 16.041 87.1056 31.4557 16.0099 29.8345 7.99272 TIMING: 46650500 CPU: 35457.6, 0.00853749/step Wall: 35457.6, 0.00853749/step, 7.94342 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46650500 1896.5051 10323.1048 6865.4076 85.5824 -67950.1513 -488.5947 0.0000 0.0000 22012.1036 -27256.0424 311.1122 -49268.1460 -27085.1360 310.4905 26.3090 57.0950 309753.9789 19.6694 20.2751 PRESSURE: 46651000 434.912 123.83 261.342 123.83 229.536 -111.343 261.342 -111.343 345.392 GPRESSURE: 46651000 341.357 112.692 278.319 10.2814 202.626 -165.241 356.426 6.72694 439.074 PRESSAVG: 46651000 -25.7779 -9.32204 86.9287 -9.32204 67.0909 -14.9658 86.9287 -14.9658 -41.5278 GPRESSAVG: 46651000 -24.7033 -10.4262 90.3751 -9.56246 66.3933 -15.3592 84.007 -14.0398 -40.7998 TIMING: 46651000 CPU: 35461.9, 0.0084967/step Wall: 35461.9, 0.0084967/step, 7.90429 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46651000 1852.7540 10403.9972 6857.7586 79.3185 -67941.2412 -557.9408 0.0000 0.0000 21991.1519 -27314.2020 310.8161 -49305.3538 -27135.2681 310.5203 336.6135 327.6857 310385.4282 -0.0716 0.2967 LDB: ============= START OF LOAD BALANCING ============== 35464.7 LDB: ============== END OF LOAD BALANCING =============== 35464.7 LDB: =============== DONE WITH MIGRATION ================ 35464.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35465 LDB: Largest compute 1194 load 0.048723 is 16.3% of average load 0.299558 LDB: Average compute 0.010248 is 3.4% of average load 0.299558 LDB: TIME 35465 LOAD: AVG 0.299558 MAX 0.322696 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35465 LOAD: AVG 0.299558 MAX 0.322696 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35465.1 LOAD: AVG 0.299558 MAX 0.315978 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35465.1 LDB: =============== DONE WITH MIGRATION ================ 35465.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46651500 -203.794 -189.119 255.67 -189.119 -292.612 206.007 255.67 206.007 -570.108 GPRESSURE: 46651500 -181.709 -118.105 221.695 -178.353 -220.852 116.899 183.429 154.432 -595.13 PRESSAVG: 46651500 -80.4199 -5.78585 29.042 -5.78585 49.5268 -2.15897 29.042 -2.15897 40.0414 GPRESSAVG: 46651500 -79.5538 -4.47644 27.8125 -4.60985 51.6785 -2.43715 30.9804 -2.10795 39.7172 TIMING: 46651500 CPU: 35466.1, 0.00847825/step Wall: 35466.1, 0.00847825/step, 7.88595 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46651500 1941.6813 10317.3517 6761.9191 86.2063 -67469.5965 -653.0270 0.0000 0.0000 21874.7260 -27140.7391 309.1706 -49015.4651 -26968.2948 310.8228 -355.5048 -332.5638 312299.8348 3.0495 3.9473 PRESSURE: 46652000 187.98 -304.302 276.633 -304.302 813.273 246.159 276.633 246.159 436.846 GPRESSURE: 46652000 145.83 -308.279 439.972 -411.768 759.591 192.779 128.996 268.692 647.653 PRESSAVG: 46652000 -56.5855 -8.27742 31.3546 -8.27742 65.8045 -3.13092 31.3546 -3.13092 19.0478 GPRESSAVG: 46652000 -56.6213 -8.36206 31.0503 -8.0718 67.171 -0.734388 32.2638 -1.81213 19.7789 TIMING: 46652000 CPU: 35470.3, 0.0084153/step Wall: 35470.3, 0.0084153/step, 7.82623 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46652000 1855.7555 10193.9387 6869.2001 85.4158 -67859.7443 -357.0519 0.0000 0.0000 21965.4387 -27247.0474 310.4527 -49212.4862 -27068.7041 310.6290 479.3662 517.6912 311275.9960 9.4223 10.1095 PRESSURE: 46652500 -25.3543 -82.869 100.241 -82.869 344.151 49.056 100.241 49.056 -220.435 GPRESSURE: 46652500 -35.5379 -378.393 82.2308 25.6983 356.048 180.694 115.835 -69.7521 -197.968 PRESSAVG: 46652500 -35.5884 -87.8489 -0.854822 -87.8489 6.18489 79.5218 -0.854822 79.5218 13.4619 GPRESSAVG: 46652500 -39.0155 -85.7725 1.93674 -86.9366 6.11214 80.7511 0.0619414 78.4872 16.1521 TIMING: 46652500 CPU: 35474.5, 0.00845747/step Wall: 35474.5, 0.00845747/step, 7.86427 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46652500 1872.0279 10235.2457 6812.2490 81.6258 -68019.3038 -501.1662 0.0000 0.0000 22077.0157 -27442.3059 312.0296 -49519.3216 -27275.8771 309.4002 32.7871 40.8471 311747.6542 -5.3139 -5.5837 LDB: ============= START OF LOAD BALANCING ============== 35478.2 LDB: ============== END OF LOAD BALANCING =============== 35478.2 LDB: =============== DONE WITH MIGRATION ================ 35478.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35478.6 LDB: Largest compute 2942 load 0.046268 is 15.5% of average load 0.299275 LDB: Average compute 0.010204 is 3.4% of average load 0.299275 LDB: TIME 35478.6 LOAD: AVG 0.299275 MAX 0.328629 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35478.6 LOAD: AVG 0.299275 MAX 0.328629 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35478.6 LOAD: AVG 0.299275 MAX 0.31568 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35478.6 LDB: =============== DONE WITH MIGRATION ================ 35478.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46653000 -33.8291 167.579 157.561 167.579 -109.343 31.7927 157.561 31.7927 191.226 GPRESSURE: 46653000 2.26988 4.92057 375.392 153.002 -29.6712 -44.5378 -79.0302 88.9685 131.284 PRESSAVG: 46653000 -32.0548 -33.5866 -1.08014 -33.5866 -8.99461 -26.6804 -1.08014 -26.6804 -14.0822 GPRESSAVG: 46653000 -31.5961 -34.5844 0.30065 -33.0099 -9.33307 -26.0663 -2.71154 -22.516 -15.213 TIMING: 46653000 CPU: 35478.8, 0.00846018/step Wall: 35478.8, 0.00846018/step, 7.86562 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46653000 1868.0731 10290.0886 6841.6965 74.4888 -68019.8771 -471.4503 0.0000 0.0000 21909.6007 -27507.3797 309.6635 -49416.9804 -27327.4362 309.5437 16.0182 34.6277 312701.9437 -18.3772 -18.7140 PRESSURE: 46653500 269.558 105.878 71.5303 105.878 -121.15 -358.472 71.5303 -358.472 919.93 GPRESSURE: 46653500 315.156 -54.2105 -77.8217 260.773 -122.786 -230.576 295.112 -341.065 840.484 PRESSAVG: 46653500 25.2106 -2.98658 0.250552 -2.98658 26.3763 60.4281 0.250552 60.4281 -26.6622 GPRESSAVG: 46653500 24.0036 -0.866261 -0.604964 -3.57947 26.6129 61.392 -0.0442429 62.0746 -28.1484 TIMING: 46653500 CPU: 35483, 0.008398/step Wall: 35483, 0.008398/step, 7.80664 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46653500 1864.2448 10368.9497 6870.3550 92.3362 -67924.7665 -478.6644 0.0000 0.0000 21898.7412 -27308.8041 309.5100 -49207.5453 -27140.3223 308.9496 356.1126 344.2846 311933.8182 8.3082 7.4894 PRESSURE: 46654000 -556.041 -39.2862 -5.85312 -39.2862 558.542 17.8841 -5.85312 17.8841 397.958 GPRESSURE: 46654000 -372.455 -30.7882 -18.104 -40.1842 567.588 -148.846 -90.6423 17.1029 274.755 PRESSAVG: 46654000 14.1049 27.5633 17.7979 27.5633 -29.3057 -19.0752 17.7979 -19.0752 -27.2473 GPRESSAVG: 46654000 14.9626 25.8696 18.179 29.4937 -30.3215 -20.4239 17.6682 -20.5651 -26.5653 TIMING: 46654000 CPU: 35487.2, 0.00839998/step Wall: 35487.2, 0.00839998/step, 7.80731 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46654000 1871.1558 10305.2396 6876.2978 81.2779 -67665.4339 -555.8421 0.0000 0.0000 21943.5035 -27143.8013 310.1426 -49087.3048 -26974.7707 310.9436 133.4867 156.6291 311757.6551 -14.1494 -13.9747 LDB: ============= START OF LOAD BALANCING ============== 35491.7 LDB: ============== END OF LOAD BALANCING =============== 35491.7 LDB: =============== DONE WITH MIGRATION ================ 35491.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35492 LDB: Largest compute 130 load 0.044766 is 14.9% of average load 0.299548 LDB: Average compute 0.010228 is 3.4% of average load 0.299548 LDB: TIME 35492 LOAD: AVG 0.299548 MAX 0.322908 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35492 LOAD: AVG 0.299548 MAX 0.322908 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35492 LOAD: AVG 0.299548 MAX 0.315554 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35492.1 LDB: =============== DONE WITH MIGRATION ================ 35492.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46654500 -235.522 77.7252 265.593 77.7252 367.171 161.35 265.593 161.35 -128.474 GPRESSURE: 46654500 -19.3289 160.151 327.196 19.357 257.045 132.427 274.926 203.653 -189.512 PRESSAVG: 46654500 -44.8864 -19.5636 -11.105 -19.5636 87.6867 16.2749 -11.105 16.2749 2.23458 GPRESSAVG: 46654500 -44.5239 -19.3312 -13.3855 -21.0521 86.9182 15.5517 -10.4006 18.6946 1.16128 TIMING: 46654500 CPU: 35491.4, 0.00849361/step Wall: 35491.4, 0.00849361/step, 7.89316 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46654500 1826.8730 10400.8523 6824.8340 93.7090 -67494.7616 -726.5394 0.0000 0.0000 22010.4287 -27064.6040 311.0885 -49075.0327 -26887.3735 311.9029 1.0580 16.0680 312070.7303 15.0116 14.5185 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 -159.555 208.026 -121.539 208.026 507.428 419.623 -121.539 419.623 19.8156 GPRESSURE: 46655000 -121.357 407.12 -215.952 157.852 435.468 445.92 38.4558 463.491 66.1485 PRESSAVG: 46655000 -84.0809 6.37504 -43.4584 6.37504 51.5866 -1.32747 -43.4584 -1.32747 -9.08392 GPRESSAVG: 46655000 -82.6655 5.9596 -44.4681 4.68335 52.1684 -0.472373 -45.0816 -1.23715 -9.30063 TIMING: 46655000 CPU: 35495.6, 0.00843782/step Wall: 35495.6, 0.00843781/step, 7.84014 hours remaining, 3875.238281 MB of memory 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 1850.5939 10560.1433 6830.9771 88.0742 -67644.4257 -652.2463 0.0000 0.0000 22192.6974 -26774.1862 313.6647 -48966.8836 -26600.0302 312.6019 122.5630 126.7531 310803.1485 -13.8594 -13.2659 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46655000 PRESSURE: 46655500 -24.7585 -93.6848 -77.6797 -93.6848 39.4506 -168.013 -77.6797 -168.013 -28.5756 GPRESSURE: 46655500 -58.7435 -198.473 -182.419 -71.6439 188.804 -228.508 -28.853 -66.5321 -90.5928 PRESSAVG: 46655500 5.6392 -20.5054 62.3825 -20.5054 55.0374 -12.8981 62.3825 -12.8981 -19.6322 GPRESSAVG: 46655500 5.33682 -19.3577 62.6385 -19.3928 53.9155 -13.7356 63.7942 -14.3425 -17.7713 TIMING: 46655500 CPU: 35499.9, 0.00841786/step Wall: 35499.9, 0.00841786/step, 7.82043 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46655500 1829.5694 10366.3329 6857.7445 87.8410 -67607.9824 -536.6641 0.0000 0.0000 21966.0596 -27037.0992 310.4614 -49003.1588 -26855.6425 312.5034 -4.6278 13.1558 310826.9294 13.6815 13.8270 LDB: ============= START OF LOAD BALANCING ============== 35505.2 LDB: ============== END OF LOAD BALANCING =============== 35505.2 LDB: =============== DONE WITH MIGRATION ================ 35505.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35505.5 LDB: Largest compute 1194 load 0.046880 is 15.6% of average load 0.299903 LDB: Average compute 0.010210 is 3.4% of average load 0.299903 LDB: TIME 35505.5 LOAD: AVG 0.299903 MAX 0.32686 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35505.5 LOAD: AVG 0.299903 MAX 0.32686 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35505.5 LOAD: AVG 0.299903 MAX 0.316396 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35505.5 LDB: =============== DONE WITH MIGRATION ================ 35505.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46656000 -525.153 80.5485 -234.178 80.5485 -588.241 221.454 -234.178 221.454 -737.55 GPRESSURE: 46656000 -291.871 123.163 -125.219 232.013 -707.226 509.349 -421.81 209.095 -768.186 PRESSAVG: 46656000 49.6266 10.5673 53.591 10.5673 -14.6705 31.6617 53.591 31.6617 11.1343 GPRESSAVG: 46656000 50.5799 10.1314 51.6144 11.729 -13.4977 34.4199 53.6673 30.9792 12.3876 TIMING: 46656000 CPU: 35504.1, 0.00844035/step Wall: 35504.1, 0.00844035/step, 7.84015 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46656000 1914.4112 10429.1753 6894.7347 88.6315 -67588.2639 -606.4798 0.0000 0.0000 21912.8372 -26954.9536 309.7092 -48867.7909 -26796.2533 311.8736 -616.9813 -589.0942 312609.1267 15.3635 16.4899 PRESSURE: 46656500 150.878 444.974 -520.879 444.974 -98.7231 271.656 -520.879 271.656 -55.9699 GPRESSURE: 46656500 80.4891 347.292 -287.162 379.208 36.3877 201.436 -468.672 39.4587 -33.3883 PRESSAVG: 46656500 2.60892 40.3033 43.2157 40.3033 -63.1484 18.9138 43.2157 18.9138 -4.61985 GPRESSAVG: 46656500 1.74681 40.0095 42.7469 38.946 -59.999 19.3843 41.6326 20.8301 -3.08701 TIMING: 46656500 CPU: 35508.3, 0.00847485/step Wall: 35508.3, 0.00847485/step, 7.87102 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46656500 1855.4921 10339.5348 6926.1051 79.9706 -67769.6231 -485.4644 0.0000 0.0000 21770.3659 -27283.6190 307.6956 -49053.9850 -27124.5562 310.4123 -1.2716 27.8295 312647.9768 -21.7198 -20.4464 PRESSURE: 46657000 154.824 131.744 299.764 131.744 110.011 49.8765 299.764 49.8765 -209.98 GPRESSURE: 46657000 122.942 132.685 247.758 85.6751 106.207 137.754 273.164 42.8195 -77.5455 PRESSAVG: 46657000 -39.1643 22.6233 71.5198 22.6233 39.3748 41.9932 71.5198 41.9932 -13.3167 GPRESSAVG: 46657000 -38.4006 22.7388 71.9158 22.0879 39.4917 42.2983 70.4434 38.6406 -14.2843 TIMING: 46657000 CPU: 35512.6, 0.00850975/step Wall: 35512.6, 0.00850975/step, 7.90224 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46657000 1842.7023 10368.6640 6857.5248 85.6844 -67619.3545 -870.8682 0.0000 0.0000 21880.2013 -27455.4460 309.2479 -49335.6473 -27288.7530 309.4031 18.2850 50.5345 310844.2749 -4.3687 -4.3977 PRESSURE: 46657500 -158.851 167.425 -50.6944 167.425 -477.97 -72.7636 -50.6944 -72.7636 192.672 GPRESSURE: 46657500 -297.883 39.8678 -43.3717 110.215 -294.313 -104.306 73.5402 -132.427 251.735 PRESSAVG: 46657500 64.5178 29.3867 56.8773 29.3867 -34.6136 25.3004 56.8773 25.3004 -21.8279 GPRESSAVG: 46657500 65.2591 30.4665 58.6576 30.5731 -34.6913 22.3639 57.1661 25.3494 -22.8574 TIMING: 46657500 CPU: 35516.8, 0.00856276/step Wall: 35516.8, 0.00856276/step, 7.95028 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46657500 1848.9484 10211.5741 6891.0488 88.9328 -67739.3880 -624.4467 0.0000 0.0000 21953.4468 -27369.8838 310.2832 -49323.3305 -27188.6203 309.1695 -148.0494 -113.4869 311281.5995 2.6921 2.5701 LDB: ============= START OF LOAD BALANCING ============== 35518.8 LDB: ============== END OF LOAD BALANCING =============== 35518.8 LDB: =============== DONE WITH MIGRATION ================ 35518.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35519.2 LDB: Largest compute 130 load 0.043746 is 14.7% of average load 0.298557 LDB: Average compute 0.010192 is 3.4% of average load 0.298557 LDB: TIME 35519.2 LOAD: AVG 0.298557 MAX 0.326261 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35519.2 LOAD: AVG 0.298557 MAX 0.326261 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35519.2 LOAD: AVG 0.298557 MAX 0.31483 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35519.2 LDB: =============== DONE WITH MIGRATION ================ 35519.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46658000 -375.533 -44.9895 11.0647 -44.9895 -533.979 -108.112 11.0647 -108.112 -390.94 GPRESSURE: 46658000 -276.962 99.8731 110.24 -29.9635 -424.068 -93.189 78.5893 -224.866 -459.44 PRESSAVG: 46658000 -52.8152 32.1877 9.08509 32.1877 39.3923 -21.763 9.08509 -21.763 12.9427 GPRESSAVG: 46658000 -52.7026 31.8429 9.29936 32.1553 39.1866 -20.5866 8.84894 -24.0132 13.1578 TIMING: 46658000 CPU: 35521.1, 0.00846722/step Wall: 35521.1, 0.00846722/step, 7.8604 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46658000 1865.7574 10318.2411 6864.0104 89.5213 -67669.6359 -717.0525 0.0000 0.0000 21985.3774 -27263.7807 310.7345 -49249.1581 -27088.7213 310.7153 -433.4841 -386.8233 312515.4095 -0.1601 -0.1194 PRESSURE: 46658500 341.202 -129.589 -185.357 -129.589 -515.526 168.978 -185.357 168.978 -249.591 GPRESSURE: 46658500 107.872 -262.99 -218.596 -236.813 -335.759 75.9546 -318.992 133.248 -125.38 PRESSAVG: 46658500 -8.60651 -1.61003 35.8263 -1.61003 87.8515 15.3695 35.8263 15.3695 -9.7275 GPRESSAVG: 46658500 -7.39999 -0.90931 33.6989 -0.837741 88.1151 14.7121 37.0028 16.777 -9.52328 TIMING: 46658500 CPU: 35525.3, 0.00848223/step Wall: 35525.3, 0.00848223/step, 7.87316 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46658500 1882.6240 10606.8845 6881.8378 78.0888 -67949.3776 -616.8049 0.0000 0.0000 21945.6299 -27171.1174 310.1727 -49116.7473 -27009.0029 310.1671 -141.3049 -117.7555 311928.0518 23.1725 23.7306 PRESSURE: 46659000 177.432 -40.6332 -301.519 -40.6332 322.045 -135.707 -301.519 -135.707 -235.192 GPRESSURE: 46659000 156.218 -96.5354 -431.875 -164.075 407.444 -118.228 -585.688 2.28734 -185.706 PRESSAVG: 46659000 -31.0941 32.9667 -15.1443 32.9667 51.5375 -60.3014 -15.1443 -60.3014 -5.785 GPRESSAVG: 46659000 -28.6437 32.8427 -16.8542 34.1768 52.5611 -61.2383 -14.0484 -58.3008 -5.89827 TIMING: 46659000 CPU: 35529.5, 0.00844773/step Wall: 35529.5, 0.00844773/step, 7.83996 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46659000 1895.0331 10403.6969 6813.1846 84.3772 -68091.1266 -500.9399 0.0000 0.0000 22119.0988 -27276.6759 312.6244 -49395.7747 -27093.0774 310.6467 88.0950 125.9853 310875.4652 4.8862 6.0064 LDB: ============= START OF LOAD BALANCING ============== 35532.4 LDB: ============== END OF LOAD BALANCING =============== 35532.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35532.4 LDB: ============= START OF LOAD BALANCING ============== 35532.7 LDB: Largest compute 1194 load 0.042948 is 14.3% of average load 0.300012 LDB: Average compute 0.010208 is 3.4% of average load 0.300012 LDB: TIME 35532.7 LOAD: AVG 0.300012 MAX 0.318263 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35532.7 LOAD: AVG 0.300012 MAX 0.318263 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35532.7 LOAD: AVG 0.300012 MAX 0.31627 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35532.7 LDB: =============== DONE WITH MIGRATION ================ 35532.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46659500 -349.054 -501.786 380.362 -501.786 492.022 -242.239 380.362 -242.239 89.811 GPRESSURE: 46659500 -108.595 -468.233 322.284 -287.932 345.332 -287.708 242.572 -287.216 79.137 PRESSAVG: 46659500 -98.9015 67.5693 -13.6949 67.5693 29.402 -11.8591 -13.6949 -11.8591 -11.5383 GPRESSAVG: 46659500 -97.6326 68.6075 -12.1537 68.4495 26.8575 -10.9423 -12.0116 -13.8273 -10.0038 TIMING: 46659500 CPU: 35533.8, 0.00846296/step Wall: 35533.8, 0.00846296/step, 7.85292 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46659500 1833.5735 10371.5190 6857.7709 75.9001 -68095.2172 -413.9134 0.0000 0.0000 22045.4567 -27324.9103 311.5836 -49370.3671 -27153.4064 311.9099 77.5929 105.2911 312705.3893 -27.0126 -26.9263 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 238.753 305.075 -143.354 305.075 -4.97739 -101.32 -143.354 -101.32 495.732 GPRESSURE: 46660000 237.799 190.949 -58.6869 307.397 167.814 -25.0027 -105.67 -62.9348 406.956 PRESSAVG: 46660000 -17.4697 41.4216 51.5997 41.4216 47.8369 -36.0059 51.5997 -36.0059 55.5538 GPRESSAVG: 46660000 -17.6093 42.0668 50.3411 39.5701 49.223 -36.2621 51.1326 -34.9845 55.3752 TIMING: 46660000 CPU: 35538.1, 0.00855605/step Wall: 35538.1, 0.00855605/step, 7.93812 hours remaining, 3875.238281 MB of memory 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 1812.3982 10271.0602 6879.3831 85.5425 -67995.1403 -462.8077 0.0000 0.0000 22152.4196 -27257.1444 313.0954 -49409.5640 -27084.1178 310.9365 243.1691 270.8566 312066.7801 28.6403 28.9963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46660000 PRESSURE: 46660500 -524.624 -130.145 270.389 -130.145 77.1168 164.583 270.389 164.583 251.316 GPRESSURE: 46660500 -294.888 -118.809 189.369 -109.587 -68.8433 119.256 91.1952 204.313 126.416 PRESSAVG: 46660500 5.95151 36.9817 58.4321 36.9817 45.4465 -35.9128 58.4321 -35.9128 -11.4661 GPRESSAVG: 46660500 3.90605 35.3401 59.4647 38.7971 45.7822 -31.8626 57.0203 -38.1571 -12.0174 TIMING: 46660500 CPU: 35542.3, 0.00846153/step Wall: 35542.3, 0.00846153/step, 7.84925 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46660500 1859.2110 10515.5097 6835.9011 92.5920 -68019.2263 -597.6631 0.0000 0.0000 21750.3074 -27563.3681 307.4121 -49313.6755 -27399.4383 310.2077 -65.3971 -79.1050 311201.5670 13.3106 12.5569 LDB: ============= START OF LOAD BALANCING ============== 35545.9 LDB: ============== END OF LOAD BALANCING =============== 35545.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35545.9 LDB: ============= START OF LOAD BALANCING ============== 35546.3 LDB: Largest compute 103 load 0.042846 is 14.4% of average load 0.298301 LDB: Average compute 0.010181 is 3.4% of average load 0.298301 LDB: TIME 35546.3 LOAD: AVG 0.298301 MAX 0.322027 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35546.3 LOAD: AVG 0.298301 MAX 0.322027 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35546.3 LOAD: AVG 0.298301 MAX 0.314455 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35546.3 LDB: =============== DONE WITH MIGRATION ================ 35546.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46661000 608.806 84.1057 -7.4923 84.1057 97.563 41.422 -7.4923 41.422 642.764 GPRESSURE: 46661000 407.691 455.195 -8.52459 40.8537 452.441 80.7706 84.9119 -157.324 520.487 PRESSAVG: 46661000 -35.6686 21.9735 52.7268 21.9735 18.6068 3.04319 52.7268 3.04319 -19.6942 GPRESSAVG: 46661000 -35.5767 21.0662 54.4242 21.0859 18.551 3.81411 51.9344 3.90898 -18.4901 TIMING: 46661000 CPU: 35546.5, 0.00846771/step Wall: 35546.5, 0.00846771/step, 7.8538 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46661000 1825.4335 10242.0363 6798.6454 72.0446 -68194.0188 -393.4887 0.0000 0.0000 21805.9544 -27843.3933 308.1986 -49649.3477 -27674.6057 308.3376 449.7111 460.2062 309990.4722 -12.2520 -11.8386 PRESSURE: 46661500 -151.2 -261.171 -83.551 -261.171 322.887 -45.3354 -83.551 -45.3354 187.739 GPRESSURE: 46661500 -89.4017 -231.935 -146.28 -99.8805 234.559 25.5357 -144.368 -210.05 213.79 PRESSAVG: 46661500 -58.1372 60.0045 -14.022 60.0045 11.2754 -20.3619 -14.022 -20.3619 -16.0921 GPRESSAVG: 46661500 -58.8966 57.8964 -14.6007 61.5392 11.2308 -20.795 -13.3701 -20.1719 -15.311 TIMING: 46661500 CPU: 35550.8, 0.00852648/step Wall: 35550.8, 0.00852648/step, 7.90712 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46661500 1867.5507 10292.8516 6807.2503 92.7152 -68069.8212 -389.4410 0.0000 0.0000 21922.9771 -27475.9173 309.8525 -49398.8944 -27313.2140 308.5679 119.8088 119.6489 310654.9905 -20.9846 -20.9923 PRESSURE: 46662000 222.341 484.329 -595.453 484.329 -288.347 200.827 -595.453 200.827 449.673 GPRESSURE: 46662000 253.654 348.11 -599.304 232.536 -184.368 -101.266 -459.102 324.237 347.897 PRESSAVG: 46662000 -51.1885 -1.14282 11.5911 -1.14282 20.2518 20.2583 11.5911 20.2583 -33.8774 GPRESSAVG: 46662000 -50.6489 -0.576743 12.579 -1.60489 21.5905 22.5448 10.4926 18.6987 -34.0833 TIMING: 46662000 CPU: 35555, 0.00845987/step Wall: 35555, 0.00845987/step, 7.84418 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46662000 1897.6670 10364.7207 6804.2535 82.1939 -68001.0173 -583.1050 0.0000 0.0000 22155.7966 -27279.4907 313.1431 -49435.2873 -27105.8970 310.2013 127.8891 139.0608 310614.7908 -21.6047 -21.0473 LDB: ============= START OF LOAD BALANCING ============== 35559.5 LDB: ============== END OF LOAD BALANCING =============== 35559.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35559.5 LDB: ============= START OF LOAD BALANCING ============== 35559.9 LDB: Largest compute 2970 load 0.041770 is 14.0% of average load 0.298839 LDB: Average compute 0.010185 is 3.4% of average load 0.298839 LDB: TIME 35559.9 LOAD: AVG 0.298839 MAX 0.323049 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35559.9 LOAD: AVG 0.298839 MAX 0.323049 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35559.9 LOAD: AVG 0.298839 MAX 0.315042 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35559.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35559.9 PRESSURE: 46662500 191.475 268.641 191.888 268.641 242.599 110.317 191.888 110.317 -111.256 GPRESSURE: 46662500 192.351 127.076 173.188 425.527 318.012 165.274 215.649 142.864 -136.308 PRESSAVG: 46662500 -11.1097 16.3024 5.79876 16.3024 -1.81296 34.8399 5.79876 34.8399 -20.0959 GPRESSAVG: 46662500 -12.588 17.2699 3.59513 14.1193 -1.00426 33.9341 7.17487 33.5108 -22.3936 TIMING: 46662500 CPU: 35559.3, 0.00848298/step Wall: 35559.3, 0.00848298/step, 7.86443 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46662500 1875.8419 10324.9071 6827.8669 73.8270 -67904.1997 -494.6643 0.0000 0.0000 21897.2836 -27399.1373 309.4894 -49296.4210 -27242.8406 310.0470 107.6057 124.6850 310807.7705 -11.0062 -11.9953 PRESSURE: 46663000 -84.1608 -124 -58.4574 -124 -124.76 165.237 -58.4574 165.237 -3.79064 GPRESSURE: 46663000 -65.9784 -250.156 -177.096 8.64053 -51.977 73.177 134.971 121.129 -41.6693 PRESSAVG: 46663000 -12.938 27.4549 83.507 27.4549 38.7903 -7.86076 83.507 -7.86076 -6.38343 GPRESSAVG: 46663000 -14.7131 27.5867 81.9921 25.9047 40.0694 -6.84626 84.2433 -9.26596 -6.10923 TIMING: 46663000 CPU: 35563.5, 0.00846713/step Wall: 35563.5, 0.00846713/step, 7.84856 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46663000 1910.7826 10222.5775 6837.8206 94.7754 -67725.5121 -664.1371 0.0000 0.0000 21867.0191 -27456.6740 309.0616 -49323.6931 -27290.5197 309.7638 -70.9039 -53.2082 310093.8255 6.4896 6.4157 PRESSURE: 46663500 57.7322 360.293 -409.847 360.293 -162.873 435.528 -409.847 435.528 -470.136 GPRESSURE: 46663500 99.7092 355.217 -218.999 331.782 -252.276 309.957 -437.16 354.456 -337.808 PRESSAVG: 46663500 -35.5083 23.3327 108.432 23.3327 29.4204 59.9599 108.432 59.9599 -3.46111 GPRESSAVG: 46663500 -37.4387 23.1137 110.483 24.0954 27.9861 58.0946 108.244 60.3609 -1.42508 TIMING: 46663500 CPU: 35567.7, 0.00844952/step Wall: 35567.7, 0.00844952/step, 7.83106 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46663500 1921.0277 10329.8103 6807.0637 76.4174 -67858.7205 -506.5368 0.0000 0.0000 22113.6334 -27117.3048 312.5472 -49230.9382 -26942.6253 310.4292 -191.7590 -163.4583 311840.3999 -3.1830 -3.6259 LDB: ============= START OF LOAD BALANCING ============== 35573 LDB: ============== END OF LOAD BALANCING =============== 35573 LDB: =============== DONE WITH MIGRATION ================ 35573 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35573.4 LDB: Largest compute 3191 load 0.042717 is 14.3% of average load 0.298442 LDB: Average compute 0.010190 is 3.4% of average load 0.298442 LDB: TIME 35573.4 LOAD: AVG 0.298442 MAX 0.323689 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35573.4 LOAD: AVG 0.298442 MAX 0.323689 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35573.4 LOAD: AVG 0.298442 MAX 0.314525 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35573.4 LDB: =============== DONE WITH MIGRATION ================ 35573.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46664000 -372.731 20.0501 61.2691 20.0501 67.7091 38.9997 61.2691 38.9997 -160.856 GPRESSURE: 46664000 -273.711 -110.213 108.209 -55.0571 99.1588 121.057 167.315 57.047 -217.448 PRESSAVG: 46664000 -34.9147 1.61526 58.6981 1.61526 15.0779 -47.1887 58.6981 -47.1887 9.25719 GPRESSAVG: 46664000 -33.0223 2.7769 58.1391 0.380177 15.9028 -45.1555 59.0598 -47.1537 8.46403 TIMING: 46664000 CPU: 35571.9, 0.00840644/step Wall: 35571.9, 0.00840643/step, 7.78996 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46664000 1861.6733 10296.5571 6840.5091 98.5594 -67495.1486 -758.1322 0.0000 0.0000 22000.8965 -27155.0853 310.9538 -49155.9819 -26983.0400 311.4986 -155.2929 -130.6667 311978.4148 -3.5265 -2.8851 PRESSURE: 46664500 -538.667 405.247 141.383 405.247 -1.38861 -96.7697 141.383 -96.7697 35.7553 GPRESSURE: 46664500 -562.316 310.135 412.225 310.527 63.7352 -49.6352 48.7027 -225.369 28.5808 PRESSAVG: 46664500 48.3465 17.0403 76.3445 17.0403 34.7963 39.3427 76.3445 39.3427 8.09548 GPRESSAVG: 46664500 47.6259 16.2867 77.722 16.5472 36.5118 38.5162 76.2468 37.4365 6.53433 TIMING: 46664500 CPU: 35576.1, 0.00841639/step Wall: 35576.1, 0.00841639/step, 7.79802 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46664500 1884.8519 10371.1233 6830.7093 79.2064 -67541.5826 -713.8847 0.0000 0.0000 21929.9093 -27159.6672 309.9505 -49089.5765 -26987.8197 309.8865 -168.1002 -156.6666 310674.9865 30.4128 30.2240 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 -484.566 33.6849 400.069 33.6849 -188.796 -68.1236 400.069 -68.1236 -156.485 GPRESSURE: 46665000 -453.543 93.0123 416.975 291.797 -96.5494 -63.3913 420.597 -58.4149 -238.535 PRESSAVG: 46665000 -100.234 82.8858 119.707 82.8858 41.8896 -2.11638 119.707 -2.11638 9.12474 GPRESSAVG: 46665000 -98.4664 83.1459 116.336 80.4321 42.9928 -1.37501 120.929 -2.34125 10.0627 TIMING: 46665000 CPU: 35580.4, 0.00859209/step Wall: 35580.4, 0.00859209/step, 7.95962 hours remaining, 3875.238281 MB of memory 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 1893.3473 10329.6577 6798.2190 96.5416 -67467.2433 -635.2584 0.0000 0.0000 21871.4174 -27113.3187 309.1238 -48984.7360 -26937.5194 311.0655 -276.6158 -262.8755 312554.1218 -16.4067 -15.1370 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46665000 PRESSURE: 46665500 344.754 -155.714 99.4684 -155.714 30.4233 -123.031 99.4684 -123.031 -104.796 GPRESSURE: 46665500 317.868 -180.141 112.878 -209.47 231.262 49.6214 7.35411 -170.019 -199.424 PRESSAVG: 46665500 11.8907 87.5234 19.2116 87.5234 51.0865 -28.1344 19.2116 -28.1344 -3.48839 GPRESSAVG: 46665500 12.8262 86.3823 18.0632 89.4787 52.366 -27.5688 18.9062 -27.6505 -4.19309 TIMING: 46665500 CPU: 35584.6, 0.00844986/step Wall: 35584.6, 0.00844986/step, 7.82668 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46665500 1873.6194 10429.5806 6881.1416 78.9873 -67662.7651 -526.4787 0.0000 0.0000 21730.8233 -27195.0916 307.1367 -48925.9149 -27026.8480 310.7150 90.1272 116.5686 311930.6032 19.8296 20.3330 LDB: ============= START OF LOAD BALANCING ============== 35586.6 LDB: ============== END OF LOAD BALANCING =============== 35586.6 LDB: =============== DONE WITH MIGRATION ================ 35586.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35587 LDB: Largest compute 2942 load 0.045026 is 15.0% of average load 0.299457 LDB: Average compute 0.010197 is 3.4% of average load 0.299457 LDB: TIME 35587 LOAD: AVG 0.299457 MAX 0.319319 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35587 LOAD: AVG 0.299457 MAX 0.319319 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35587 LOAD: AVG 0.299457 MAX 0.315325 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35587 LDB: =============== DONE WITH MIGRATION ================ 35587 Info: useSync: 1 useProxySync: 0 PRESSURE: 46666000 -494.829 -361.772 -367.522 -361.772 315.766 -46.66 -367.522 -46.66 343.219 GPRESSURE: 46666000 -463.865 -381.616 -373.818 -394.595 464.851 48.4422 -383.803 -255.014 229.976 PRESSAVG: 46666000 -56.7548 -14.3014 -52.1712 -14.3014 83.4925 -1.52388 -52.1712 -1.52388 -11.7223 GPRESSAVG: 46666000 -57.0113 -16.9686 -51.2799 -14.2726 83.3914 -0.683177 -52.4061 -1.70308 -13.5175 TIMING: 46666000 CPU: 35588.9, 0.00844101/step Wall: 35588.9, 0.00844101/step, 7.81731 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46666000 1891.0630 10338.7813 6852.6475 69.0542 -67797.3319 -626.9506 0.0000 0.0000 22052.0665 -27220.6701 311.6770 -49272.7365 -27047.1007 311.0083 54.7184 76.9875 310924.0675 5.0051 4.2875 PRESSURE: 46666500 -660.125 78.3287 19.3572 78.3287 -318.189 -86.9895 19.3572 -86.9895 -120.212 GPRESSURE: 46666500 -658.774 89.5134 54.494 3.50211 -354.082 -93.8577 -177.239 -30.8167 -50.3611 PRESSAVG: 46666500 -25.016 -68.9134 62.7089 -68.9134 46.0309 -13.0166 62.7089 -13.0166 40.6039 GPRESSAVG: 46666500 -24.3787 -66.6368 62.8299 -67.2236 44.4693 -13.9548 59.6249 -11.792 42.1803 TIMING: 46666500 CPU: 35593.1, 0.00850852/step Wall: 35593.1, 0.00850852/step, 7.87865 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46666500 1910.3759 10445.9500 6892.6301 87.9328 -67704.8596 -601.4153 0.0000 0.0000 22033.7599 -26935.6263 311.4183 -48969.3861 -26764.8696 311.8755 -366.1753 -354.4057 312485.8163 20.5396 20.7570 PRESSURE: 46667000 -451.706 88.6991 -29.0777 88.6991 -251.274 351.474 -29.0777 351.474 21.0641 GPRESSURE: 46667000 -614.898 208.643 76.4431 87.8938 -82.1563 494.348 -9.18164 194.041 143.914 PRESSAVG: 46667000 -35.7361 46.8313 16.9508 46.8313 38.8683 30.7509 16.9508 30.7509 -1.56675 GPRESSAVG: 46667000 -35.6005 47.0599 15.6397 47.4784 38.255 31.6935 19.54 33.1571 -3.29566 TIMING: 46667000 CPU: 35597.3, 0.00845014/step Wall: 35597.3, 0.00845014/step, 7.82342 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46667000 1933.9146 10297.0000 6914.8333 71.1288 -68084.3265 -442.8281 0.0000 0.0000 21867.6993 -27442.5785 309.0712 -49310.2778 -27268.3305 312.1406 -227.3055 -184.3803 310386.8728 0.5218 -0.2137 LDB: ============= START OF LOAD BALANCING ============== 35600.2 LDB: ============== END OF LOAD BALANCING =============== 35600.2 LDB: =============== DONE WITH MIGRATION ================ 35600.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35600.5 LDB: Largest compute 103 load 0.044360 is 14.8% of average load 0.300193 LDB: Average compute 0.010205 is 3.4% of average load 0.300193 LDB: TIME 35600.5 LOAD: AVG 0.300193 MAX 0.325311 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35600.5 LOAD: AVG 0.300193 MAX 0.325311 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35600.5 LOAD: AVG 0.300193 MAX 0.316374 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35600.5 LDB: =============== DONE WITH MIGRATION ================ 35600.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46667500 -518.207 212.647 -275.993 212.647 -349.111 202.665 -275.993 202.665 -104.387 GPRESSURE: 46667500 -589.525 240.292 -254.919 288.538 -303.107 279.531 -262.291 100.095 -11.0444 PRESSAVG: 46667500 -3.13512 34.8521 -19.431 34.8521 -66.0438 13.0502 -19.431 13.0502 12.1132 GPRESSAVG: 46667500 -2.6297 33.9571 -19.2041 32.3032 -66.1527 14.6069 -24.6219 12.9241 9.69425 TIMING: 46667500 CPU: 35601.6, 0.00849502/step Wall: 35601.6, 0.00849502/step, 7.86379 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46667500 1838.5865 10358.6425 6886.8740 84.8807 -67759.7883 -756.1766 0.0000 0.0000 22064.1018 -27282.8795 311.8471 -49346.9813 -27111.3572 309.5573 -323.9018 -301.2255 311187.5272 -19.0219 -19.6961 PRESSURE: 46668000 351.71 14.3365 -265.912 14.3365 -129.977 -11.8564 -265.912 -11.8564 -100.054 GPRESSURE: 46668000 343.225 -40.0786 -204.447 144.308 -234.501 -77.1828 -267.588 -103.507 1.10639 PRESSAVG: 46668000 -69.0312 22.2633 -5.81657 22.2633 53.8222 17.4713 -5.81657 17.4713 -11.1709 GPRESSAVG: 46668000 -69.3018 22.1321 -4.19973 23.7415 52.8044 17.7219 -4.22982 17.6089 -11.0851 TIMING: 46668000 CPU: 35605.8, 0.00846335/step Wall: 35605.8, 0.00846335/step, 7.8333 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46668000 1847.7810 10386.8956 6909.5650 85.0077 -67825.9994 -627.9566 0.0000 0.0000 22025.4681 -27199.2385 311.3011 -49224.7066 -27016.6139 309.9296 40.5599 36.6100 311532.8456 -8.7933 -9.1942 PRESSURE: 46668500 -553.98 40.8646 -109.568 40.8646 -560.994 62.6189 -109.568 62.6189 21.2286 GPRESSURE: 46668500 -605.175 105.951 -171.272 23.8351 -464.219 31.108 38.7348 30.9139 3.25095 PRESSAVG: 46668500 -46.6476 -16.2831 4.84631 -16.2831 93.9374 104.442 4.84631 104.442 9.05256 GPRESSAVG: 46668500 -44.8755 -14.7712 4.43298 -18.5468 93.3357 103.944 2.64677 102.179 8.76117 TIMING: 46668500 CPU: 35610.1, 0.00850436/step Wall: 35610.1, 0.00850436/step, 7.87008 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46668500 1921.2628 10291.4469 6824.8133 95.5825 -67830.7390 -643.9085 0.0000 0.0000 21939.1298 -27402.4121 310.0808 -49341.5419 -27232.8685 310.3409 -364.5819 -355.3809 310399.2144 18.7808 19.0738 LDB: ============= START OF LOAD BALANCING ============== 35613.7 LDB: ============== END OF LOAD BALANCING =============== 35613.7 LDB: =============== DONE WITH MIGRATION ================ 35613.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35614.1 LDB: Largest compute 103 load 0.040405 is 13.5% of average load 0.300305 LDB: Average compute 0.010252 is 3.4% of average load 0.300305 LDB: TIME 35614.1 LOAD: AVG 0.300305 MAX 0.336045 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35614.1 LOAD: AVG 0.300305 MAX 0.336045 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35614.1 LOAD: AVG 0.300305 MAX 0.316727 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35614.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35614.1 PRESSURE: 46669000 179.799 410.803 311.973 410.803 -363.803 -273.3 311.973 -273.3 325.268 GPRESSURE: 46669000 173.154 278.574 291.501 615.716 -181.15 -99.8919 79.7032 -134.549 209.667 PRESSAVG: 46669000 -47.6331 -1.99081 17.8494 -1.99081 33.9002 31.2824 17.8494 31.2824 -27.3988 GPRESSAVG: 46669000 -49.2639 -0.718482 16.4633 -1.20123 36.6263 30.6955 19.6476 32.3502 -28.4166 TIMING: 46669000 CPU: 35614.3, 0.00852538/step Wall: 35614.3, 0.00852538/step, 7.88835 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46669000 1885.3211 10390.9001 6779.5691 82.6358 -67753.2433 -624.8642 0.0000 0.0000 21861.0522 -27378.6292 308.9773 -49239.6814 -27208.1312 310.0994 47.0878 67.2238 309270.7734 -13.7106 -13.6847 PRESSURE: 46669500 -134.439 -330.993 163.923 -330.993 -92.5941 -199.208 163.923 -199.208 -162.47 GPRESSURE: 46669500 -29.663 -111.235 166.27 -210.359 30.8654 -138.831 250.037 -328.438 -265.376 PRESSAVG: 46669500 0.83409 8.98814 79.4924 8.98814 -13.6143 42.6411 79.4924 42.6411 7.72371 GPRESSAVG: 46669500 -0.765279 7.68465 80.9171 10.0549 -13.0692 42.4315 79.2796 41.5124 6.5501 TIMING: 46669500 CPU: 35618.6, 0.00844027/step Wall: 35618.6, 0.00844027/step, 7.80842 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46669500 1909.5745 10331.1837 6853.4859 84.0204 -67751.6486 -674.3728 0.0000 0.0000 21758.8320 -27488.9248 307.5325 -49247.7569 -27317.7336 309.2041 -129.8344 -88.0580 310116.2822 -1.6855 -2.4281 WRITING COORDINATES TO DCD FILE AT STEP 46670000 WRITING COORDINATES TO RESTART FILE AT STEP 46670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46670000 -671.073 60.7858 201.024 60.7858 -414.829 -48.2644 201.024 -48.2644 106.511 GPRESSURE: 46670000 -631.914 -110.77 188.93 36.7894 -302.232 -96.2604 144.363 77.3552 47.7375 PRESSAVG: 46670000 -3.1386 9.57492 7.81266 9.57492 47.6502 -59.3237 7.81266 -59.3237 18.1347 GPRESSAVG: 46670000 -4.92783 9.92887 7.41881 6.36086 46.2792 -59.5174 6.90911 -61.1381 18.305 TIMING: 46670000 CPU: 35622.8, 0.00850448/step Wall: 35622.8, 0.00850448/step, 7.86665 hours remaining, 3875.238281 MB of memory 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 1922.0082 10261.4908 6878.4544 95.8824 -67696.7842 -629.0092 0.0000 0.0000 21762.1439 -27405.8137 307.5793 -49167.9576 -27234.4588 309.7812 -326.4636 -295.4694 311586.2065 20.8821 19.8855 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46670000 LDB: ============= START OF LOAD BALANCING ============== 35627.3 LDB: ============== END OF LOAD BALANCING =============== 35627.3 LDB: =============== DONE WITH MIGRATION ================ 35627.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35627.7 LDB: Largest compute 2939 load 0.043697 is 14.5% of average load 0.300443 LDB: Average compute 0.010253 is 3.4% of average load 0.300443 LDB: TIME 35627.7 LOAD: AVG 0.300443 MAX 0.32521 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35627.7 LOAD: AVG 0.300443 MAX 0.32521 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35627.7 LOAD: AVG 0.300443 MAX 0.316834 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35627.7 LDB: =============== DONE WITH MIGRATION ================ 35627.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46670500 13.7056 -47.317 500.913 -47.317 -277.158 -71.0882 500.913 -71.0882 -121.534 GPRESSURE: 46670500 69.0892 -101.857 357.031 -6.52775 -276.123 125.775 253.627 54.0242 -84.6908 PRESSAVG: 46670500 16.2328 70.7479 42.1725 70.7479 -33.9546 16.7767 42.1725 16.7767 6.79603 GPRESSAVG: 46670500 16.4021 70.0987 41.5295 72.8793 -34.0821 18.1715 43.3697 19.1558 7.85982 TIMING: 46670500 CPU: 35627.1, 0.00854557/step Wall: 35627.1, 0.00854557/step, 7.90346 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46670500 1793.7256 10330.4293 6851.7029 81.4265 -67969.6991 -595.3178 0.0000 0.0000 21920.1688 -27587.5637 309.8128 -49507.7325 -27419.2931 309.5310 -128.3288 -97.2416 311927.0684 -3.6419 -3.2734 PRESSURE: 46671000 632.155 -218.922 255.205 -218.922 4.6392 114.647 255.205 114.647 714.911 GPRESSURE: 46671000 646.601 -191.791 342.397 -70.7255 71.6882 100.164 147.388 145.485 699.632 PRESSAVG: 46671000 -25.9629 46.0036 93.7236 46.0036 21.009 3.41082 93.7236 3.41082 -11.1068 GPRESSAVG: 46671000 -27.58 46.2295 94.3562 47.025 22.2766 3.1228 95.6409 3.09753 -10.7118 TIMING: 46671000 CPU: 35631.3, 0.00846304/step Wall: 35631.3, 0.00846304/step, 7.82596 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46671000 1845.6830 10459.0202 6818.8107 75.0165 -68121.6888 -380.8946 0.0000 0.0000 21853.3978 -27450.6552 308.8691 -49304.0530 -27294.2022 309.1759 450.5684 472.6404 310056.7779 -5.3536 -5.3384 PRESSURE: 46671500 126.31 28.7347 -170.59 28.7347 -128.394 269.316 -170.59 269.316 -563.789 GPRESSURE: 46671500 89.8509 165.514 -229.897 139.773 -90.332 224.945 -90.7199 115.294 -602.562 PRESSAVG: 46671500 -60.2915 5.10804 71.2252 5.10804 71.3242 -12.0833 71.2252 -12.0833 29.0577 GPRESSAVG: 46671500 -61.508 8.02081 72.1526 4.34433 71.6115 -15.6317 71.3546 -13.1205 29.8227 TIMING: 46671500 CPU: 35635.6, 0.00859/step Wall: 35635.6, 0.00859/step, 7.94217 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46671500 1861.3610 10349.5690 6957.0015 85.5323 -67737.4792 -746.4193 0.0000 0.0000 22013.9433 -27216.4913 311.1382 -49230.4347 -27042.6476 310.3272 -188.6244 -201.0144 310136.0334 13.3635 13.3087 LDB: ============= START OF LOAD BALANCING ============== 35641 LDB: ============== END OF LOAD BALANCING =============== 35641 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35641 LDB: ============= START OF LOAD BALANCING ============== 35641.3 LDB: Largest compute 89 load 0.043049 is 14.3% of average load 0.301751 LDB: Average compute 0.010281 is 3.4% of average load 0.301751 LDB: TIME 35641.3 LOAD: AVG 0.301751 MAX 0.32228 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35641.3 LOAD: AVG 0.301751 MAX 0.32228 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35641.3 LOAD: AVG 0.301751 MAX 0.317952 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35641.3 LDB: =============== DONE WITH MIGRATION ================ 35641.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46672000 473.024 153.21 49.031 153.21 -502.244 7.00203 49.031 7.00203 -184.601 GPRESSURE: 46672000 484.325 214.654 130.317 30.9187 -434.644 111.75 219.169 -64.5285 -157.658 PRESSAVG: 46672000 11.9399 22.2454 25.2591 22.2454 -5.77734 11.221 25.2591 11.221 9.0404 GPRESSAVG: 46672000 13.0182 22.1706 26.661 23.6727 -5.73462 11.698 24.589 13.3945 8.96918 TIMING: 46672000 CPU: 35639.9, 0.00848814/step Wall: 35639.9, 0.00848814/step, 7.84682 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46672000 1897.1973 10429.1321 6844.1922 101.5628 -67775.5354 -725.5622 0.0000 0.0000 21997.3095 -27231.7036 310.9031 -49229.0132 -27052.8974 310.4084 -71.2736 -35.9922 310106.3784 5.0677 5.4176 PRESSURE: 46672500 206.534 348.524 -212.728 348.524 77.264 -113.005 -212.728 -113.005 -446.752 GPRESSURE: 46672500 106.942 147.821 -115.082 223.069 79.9642 -140.277 -187.979 -57.2925 -268.328 PRESSAVG: 46672500 9.14555 50.8616 16.4232 50.8616 62.9228 -29.6455 16.4232 -29.6455 -0.122403 GPRESSAVG: 46672500 8.53215 50.1096 17.1828 49.2053 63.183 -30.4304 16.8759 -29.9055 -1.0221 TIMING: 46672500 CPU: 35644.1, 0.00851352/step Wall: 35644.1, 0.00851352/step, 7.8691 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46672500 1919.7061 10407.3037 6818.7086 84.9273 -67610.1870 -774.2319 0.0000 0.0000 22017.6572 -27136.1160 311.1907 -49153.7732 -26954.8565 310.6704 -54.3180 -27.1404 310101.7185 23.9820 23.5644 PRESSURE: 46673000 -193.723 300.854 -62.9146 300.854 145.45 54.3122 -62.9146 54.3122 -382.724 GPRESSURE: 46673000 -123.087 173.181 -32.7894 402.163 160.651 1.02011 -154.7 195.032 -359.042 PRESSAVG: 46673000 -1.98577 21.1623 6.46743 21.1623 1.74479 -54.6368 6.46743 -54.6368 -20.7845 GPRESSAVG: 46673000 0.0358887 20.8192 6.67223 21.303 1.70952 -54.9487 6.5948 -53.3075 -23.0096 TIMING: 46673000 CPU: 35648.4, 0.00849451/step Wall: 35648.4, 0.00849451/step, 7.85035 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46673000 1860.6899 10297.0495 6858.9521 78.2713 -67656.5748 -638.1650 0.0000 0.0000 21915.4540 -27284.3229 309.7462 -49199.7769 -27120.9730 310.6066 -143.6658 -107.1595 310787.3481 -7.0085 -7.0881 PRESSURE: 46673500 -177.473 -288.612 -152.737 -288.612 -489.521 -19.6583 -152.737 -19.6583 -472.973 GPRESSURE: 46673500 -44.3796 -302.008 -220.052 -377.982 -430.882 -29.8809 -297.879 142.475 -602.544 PRESSAVG: 46673500 -49.9188 16.4244 62.647 16.4244 87.5459 -37.4323 62.647 -37.4323 -7.85267 GPRESSAVG: 46673500 -49.0212 16.8948 62.2216 18.0164 87.3825 -36.1478 62.7363 -39.6653 -8.15886 TIMING: 46673500 CPU: 35652.6, 0.00848104/step Wall: 35652.6, 0.00848104/step, 7.83672 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46673500 1885.5863 10223.2163 6825.1769 82.0785 -67740.3615 -731.6044 0.0000 0.0000 21843.2943 -27612.6137 308.7263 -49455.9080 -27442.6062 308.9309 -379.9890 -359.2687 311425.3197 9.9248 10.0675 LDB: ============= START OF LOAD BALANCING ============== 35654.6 LDB: ============== END OF LOAD BALANCING =============== 35654.6 LDB: =============== DONE WITH MIGRATION ================ 35654.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35654.9 LDB: Largest compute 1260 load 0.043231 is 14.4% of average load 0.299531 LDB: Average compute 0.010234 is 3.4% of average load 0.299531 LDB: TIME 35654.9 LOAD: AVG 0.299531 MAX 0.322855 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35654.9 LOAD: AVG 0.299531 MAX 0.322855 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35654.9 LOAD: AVG 0.299531 MAX 0.31592 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35654.9 LDB: =============== DONE WITH MIGRATION ================ 35654.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46674000 -97.1941 12.4297 -298.582 12.4297 -338.622 -68.2004 -298.582 -68.2004 -429.379 GPRESSURE: 46674000 -104.954 44.0097 -31.7674 -23.3369 -355.975 33.8655 -346.344 -60.7366 -325.916 PRESSAVG: 46674000 69.227 -44.9119 62.405 -44.9119 -17.1595 -14.7576 62.405 -14.7576 16.4338 GPRESSAVG: 46674000 67.7732 -43.6055 64.4913 -40.799 -19.4804 -16.1066 62.9435 -14.075 18.2423 TIMING: 46674000 CPU: 35656.8, 0.00844065/step Wall: 35656.8, 0.00844065/step, 7.79822 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46674000 1839.3418 10347.8899 6860.2441 82.2253 -68014.4037 -621.2989 0.0000 0.0000 21944.0381 -27561.9634 310.1502 -49506.0015 -27393.2986 308.3465 -288.3985 -262.2816 310262.3260 22.8338 22.1784 PRESSURE: 46674500 -740.817 -217.354 -288.224 -217.354 -19.0501 -79.8076 -288.224 -79.8076 -69.053 GPRESSURE: 46674500 -532.519 -94.3275 -375.896 -74.5905 -236.712 -53.2302 -52.6515 -136.18 -58.0903 PRESSAVG: 46674500 49.303 -14.2494 -20.3982 -14.2494 -41.2297 63.2072 -20.3982 63.2072 -38.4051 GPRESSAVG: 46674500 51.5635 -15.3898 -21.2547 -13.6045 -40.714 64.8855 -18.6029 63.5166 -38.8833 TIMING: 46674500 CPU: 35661.1, 0.00848897/step Wall: 35661.1, 0.00848897/step, 7.84168 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46674500 1846.3652 10357.9395 6901.8424 88.5595 -67484.5205 -857.8875 0.0000 0.0000 21879.4234 -27268.2782 309.2369 -49147.7016 -27096.8910 310.2912 -276.3067 -275.7738 310611.1220 -10.1106 -9.3446 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 633.307 -206.124 10.0936 -206.124 304.136 181.346 10.0936 181.346 -590.245 GPRESSURE: 46675000 640.503 -383.647 -137.801 -118.439 198.367 140.399 84.5692 160.852 -416.798 PRESSAVG: 46675000 33.9793 -49.5104 -27.3018 -49.5104 -23.7236 -18.0177 -27.3018 -18.0177 -35.1618 GPRESSAVG: 46675000 33.2743 -51.4592 -28.054 -51.4738 -23.7472 -17.7407 -27.5292 -20.2732 -35.7349 TIMING: 46675000 CPU: 35665.3, 0.00854771/step Wall: 35665.3, 0.00854771/step, 7.89476 hours remaining, 3875.238281 MB of memory 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 1893.1658 10287.0208 6847.8329 89.9712 -67800.9528 -543.6941 0.0000 0.0000 22151.9914 -27074.6649 313.0893 -49226.6562 -26895.4446 311.2567 115.7326 140.6906 310022.8037 -8.3020 -8.7359 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46675000 LDB: ============= START OF LOAD BALANCING ============== 35668.2 LDB: ============== END OF LOAD BALANCING =============== 35668.2 LDB: =============== DONE WITH MIGRATION ================ 35668.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35668.6 LDB: Largest compute 1260 load 0.042327 is 14.1% of average load 0.299947 LDB: Average compute 0.010239 is 3.4% of average load 0.299947 LDB: TIME 35668.6 LOAD: AVG 0.299947 MAX 0.328783 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35668.6 LOAD: AVG 0.299947 MAX 0.328783 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35668.6 LOAD: AVG 0.299947 MAX 0.31622 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35668.6 LDB: =============== DONE WITH MIGRATION ================ 35668.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46675500 -139.25 164.526 -45.3056 164.526 316.069 257.971 -45.3056 257.971 -167.998 GPRESSURE: 46675500 34.4787 74.7127 -91.1024 175.247 318.23 531.245 -21.978 -86.5635 -224.407 PRESSAVG: 46675500 54.7031 -16.4951 -18.3254 -16.4951 -25.7935 -55.1951 -18.3254 -55.1951 -0.932383 GPRESSAVG: 46675500 55.0011 -15.0567 -16.6383 -16.4123 -26.28 -55.6875 -19.7184 -55.543 -3.27305 TIMING: 46675500 CPU: 35669.6, 0.00858674/step Wall: 35669.6, 0.00858674/step, 7.92961 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46675500 1900.7085 10352.5226 6927.0052 76.7054 -67658.2610 -712.5158 0.0000 0.0000 22033.8745 -27079.9606 311.4199 -49113.8351 -26899.4499 311.9315 2.9399 42.7674 312279.1762 9.3257 8.4827 PRESSURE: 46676000 471.779 -95.227 92.8139 -95.227 -158.925 162.816 92.8139 162.816 344.888 GPRESSURE: 46676000 300.872 -223.743 149.487 -53.1673 152.138 173.603 -86.4327 77.1789 311.803 PRESSAVG: 46676000 -1.40721 -87.8075 30.6954 -87.8075 28.9108 10.9817 30.6954 10.9817 -25.1554 GPRESSAVG: 46676000 -2.45822 -88.2374 30.6857 -88.465 27.8048 11.2647 31.7033 10.6062 -25.2995 TIMING: 46676000 CPU: 35673.9, 0.00847206/step Wall: 35673.9, 0.00847206/step, 7.82254 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46676000 1815.1521 10428.8616 6905.9538 79.1599 -67681.8180 -515.8380 0.0000 0.0000 21892.0143 -27076.5142 309.4149 -48968.5286 -26903.9231 310.3059 219.2475 254.9375 312191.3044 0.7827 0.0157 PRESSURE: 46676500 -696.279 301.433 -36.1197 301.433 153.123 178.15 -36.1197 178.15 57.6512 GPRESSURE: 46676500 -498.66 235.171 -50.0828 485.308 -17.3054 344.777 -45.3405 149.951 77.7876 PRESSAVG: 46676500 -10.7424 -23.8908 -2.30582 -23.8908 31.8193 77.6093 -2.30582 77.6093 -11.088 GPRESSAVG: 46676500 -11.3275 -25.8005 -1.45206 -23.0777 31.1881 78.6357 -0.246683 76.6662 -11.0194 TIMING: 46676500 CPU: 35678.1, 0.00847238/step Wall: 35678.1, 0.00847238/step, 7.82165 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46676500 1912.1325 10418.5949 6870.9232 79.3057 -67278.2717 -800.2136 0.0000 0.0000 21811.2255 -26986.3035 308.2731 -48797.5290 -26814.6159 311.1600 -161.8348 -146.0594 312278.9050 3.3296 2.9471 LDB: ============= START OF LOAD BALANCING ============== 35681.8 LDB: ============== END OF LOAD BALANCING =============== 35681.8 LDB: =============== DONE WITH MIGRATION ================ 35681.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35682.1 LDB: Largest compute 103 load 0.043167 is 14.4% of average load 0.299008 LDB: Average compute 0.010183 is 3.4% of average load 0.299008 LDB: TIME 35682.1 LOAD: AVG 0.299008 MAX 0.323294 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35682.1 LOAD: AVG 0.299008 MAX 0.323294 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35682.1 LOAD: AVG 0.299008 MAX 0.315139 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35682.1 LDB: =============== DONE WITH MIGRATION ================ 35682.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46677000 -70.2574 -278.222 -171.079 -278.222 494.347 -227.254 -171.079 -227.254 316.55 GPRESSURE: 46677000 81.2204 -184.906 -128.709 -209.08 487.104 -310.848 -16.8918 -82.4915 237.416 PRESSAVG: 46677000 -5.06075 -27.0894 38.1697 -27.0894 1.36705 -34.9529 38.1697 -34.9529 -12.2481 GPRESSAVG: 46677000 -6.70756 -30.249 39.0547 -27.2473 -0.172165 -38.0983 36.5817 -34.1628 -11.2574 TIMING: 46677000 CPU: 35682.3, 0.00846679/step Wall: 35682.3, 0.00846679/step, 7.81532 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46677000 1827.3362 10482.8881 6816.1246 88.6724 -67630.0155 -635.2167 0.0000 0.0000 21959.0087 -27091.2021 310.3618 -49050.2109 -26931.6273 311.4904 246.8798 268.5801 312773.7122 -5.3139 -6.0457 PRESSURE: 46677500 150.934 -264.238 -320.99 -264.238 171.299 -53.4124 -320.99 -53.4124 -473.947 GPRESSURE: 46677500 271.701 -262.98 -121.707 -342.083 15.6035 -113.036 -341.283 -79.3145 -479.816 PRESSAVG: 46677500 26.2859 37.0632 54.2978 37.0632 -16.5204 -33.2704 54.2978 -33.2704 -5.84377 GPRESSAVG: 46677500 25.3713 36.306 53.9609 38.5077 -16.7234 -32.1319 53.2375 -34.7772 -6.37009 TIMING: 46677500 CPU: 35686.6, 0.00844047/step Wall: 35686.6, 0.00844047/step, 7.78985 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46677500 1863.4442 10328.3257 6859.4477 86.1149 -68092.5484 -366.4118 0.0000 0.0000 22004.0803 -27317.5473 310.9988 -49321.6276 -27153.6165 310.8517 -50.5714 -64.1705 311644.2070 1.3072 0.7593 PRESSURE: 46678000 -531.994 -15.2927 73.523 -15.2927 -193.412 117.225 73.523 117.225 -332.611 GPRESSURE: 46678000 -424.936 -67.2104 118.311 62.6507 -283.028 90.6803 45.4983 -113.683 -341.643 PRESSAVG: 46678000 2.29845 35.343 32.1502 35.343 -40.1869 6.11725 32.1502 6.11725 3.5276 GPRESSAVG: 46678000 2.85007 35.7143 31.7586 33.4474 -39.3297 4.10756 33.5509 5.88966 2.21709 TIMING: 46678000 CPU: 35690.8, 0.00853167/step Wall: 35690.8, 0.00853167/step, 7.87284 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46678000 1864.3679 10460.1433 6820.2763 70.4742 -67544.5694 -636.6970 0.0000 0.0000 21704.0045 -27262.0002 306.7576 -48966.0047 -27097.9395 310.3410 -352.6722 -349.8690 312948.7331 -11.4536 -11.4209 LDB: ============= START OF LOAD BALANCING ============== 35695.3 LDB: ============== END OF LOAD BALANCING =============== 35695.3 LDB: =============== DONE WITH MIGRATION ================ 35695.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35695.7 LDB: Largest compute 89 load 0.042794 is 14.3% of average load 0.299852 LDB: Average compute 0.010222 is 3.4% of average load 0.299852 LDB: TIME 35695.7 LOAD: AVG 0.299852 MAX 0.329496 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35695.7 LOAD: AVG 0.299852 MAX 0.329496 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35695.7 LOAD: AVG 0.299852 MAX 0.316118 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35695.7 LDB: =============== DONE WITH MIGRATION ================ 35695.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46678500 81.5614 -119.007 291.694 -119.007 180.634 -168.565 291.694 -168.565 -245.447 GPRESSURE: 46678500 37.0948 6.93441 197.436 -108.829 267.14 -189.936 332.909 -113.897 -227.25 PRESSAVG: 46678500 -7.49913 10.6809 -0.657979 10.6809 -29.1574 40.5062 -0.657979 40.5062 11.1339 GPRESSAVG: 46678500 -9.0805 8.17185 0.159386 10.9031 -29.8072 41.4201 -3.75277 39.1533 11.0151 TIMING: 46678500 CPU: 35695, 0.00844479/step Wall: 35695, 0.00844479/step, 7.7915 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46678500 1920.7475 10328.0446 6864.0906 98.4572 -67635.3527 -639.5264 0.0000 0.0000 22128.2462 -26935.2929 312.7537 -49063.5391 -26756.1919 311.1995 5.5827 25.6615 311350.8376 -8.5075 -9.2909 PRESSURE: 46679000 -211.312 -330.525 40.7119 -330.525 -729.733 -204.004 40.7119 -204.004 154.379 GPRESSURE: 46679000 -92.5945 -175.464 9.35448 -145.392 -640.084 -277.684 -31.7858 -236.712 -6.67874 PRESSAVG: 46679000 -9.09342 -24.7576 -4.82222 -24.7576 95.3156 60.7482 -4.82222 60.7482 -15.5096 GPRESSAVG: 46679000 -8.45064 -25.5069 -6.27406 -24.837 94.4292 61.2677 -6.06016 63.0071 -14.6397 TIMING: 46679000 CPU: 35699.3, 0.00841689/step Wall: 35699.3, 0.00841689/step, 7.76458 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46679000 1894.0885 10468.5123 6905.0753 76.6495 -67565.4531 -756.6153 0.0000 0.0000 21851.4675 -27126.2754 308.8418 -48977.7429 -26951.1445 311.8314 -262.2220 -246.4524 311224.5181 23.5709 23.7796 PRESSURE: 46679500 -428.033 -51.1329 -251.451 -51.1329 -170.557 -39.6171 -251.451 -39.6171 -280.296 GPRESSURE: 46679500 -447.982 79.1217 -42.3832 -86.924 -125.554 -87.0165 -224.55 157.436 -273.527 PRESSAVG: 46679500 -16.3663 51.5952 3.61994 51.5952 4.63756 -13.4403 3.61994 -13.4403 -6.38459 GPRESSAVG: 46679500 -16.3397 50.8631 5.63835 49.5604 3.61182 -13.645 3.97665 -12.7394 -4.74807 TIMING: 46679500 CPU: 35703.5, 0.00850692/step Wall: 35703.5, 0.00850692/step, 7.84646 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46679500 1857.2502 10407.7882 6877.5411 74.8368 -67714.3487 -643.7460 0.0000 0.0000 21854.3217 -27286.3568 308.8822 -49140.6784 -27111.3205 309.8830 -292.9624 -282.3544 310912.2068 -6.0378 -5.8253 LDB: ============= START OF LOAD BALANCING ============== 35708.9 LDB: ============== END OF LOAD BALANCING =============== 35708.9 LDB: =============== DONE WITH MIGRATION ================ 35708.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35709.2 LDB: Largest compute 89 load 0.041554 is 13.9% of average load 0.299932 LDB: Average compute 0.010247 is 3.4% of average load 0.299932 LDB: TIME 35709.2 LOAD: AVG 0.299932 MAX 0.323759 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35709.2 LOAD: AVG 0.299932 MAX 0.323759 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35709.2 LOAD: AVG 0.299932 MAX 0.31629 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35709.2 LDB: =============== DONE WITH MIGRATION ================ 35709.2 Info: useSync: 1 useProxySync: 0 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 36.9348 -359.219 -138.337 -359.219 -562.466 -137.261 -138.337 -137.261 -224.081 GPRESSURE: 46680000 -155.495 -413.586 24.5279 -496.004 -373.224 -292.797 205.658 4.35318 -222.031 PRESSAVG: 46680000 28.1557 35.6304 10.5434 35.6304 -37.9356 3.06794 10.5434 3.06794 -14.9878 GPRESSAVG: 46680000 24.2655 38.5884 10.4845 36.9996 -40.1834 4.39351 13.5696 3.22245 -13.8231 TIMING: 46680000 CPU: 35707.8, 0.00854547/step Wall: 35707.8, 0.00854547/step, 7.88082 hours remaining, 3875.238281 MB of memory 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 1901.1705 10275.7277 6847.7496 80.0159 -67760.4159 -719.9039 0.0000 0.0000 21986.0213 -27389.6347 310.7436 -49375.6561 -27210.1254 310.0581 -249.8708 -250.2499 310116.5985 -8.2559 -9.9136 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46680000 PRESSURE: 46680500 -676.945 344.067 495.825 344.067 -741.607 304.467 495.825 304.467 0.267711 GPRESSURE: 46680500 -523.644 221.789 553.059 114.377 -697.786 338.473 291.756 216.119 -95.3575 PRESSAVG: 46680500 38.6943 -9.0087 -11.2411 -9.0087 -39.423 -38.4802 -11.2411 -38.4802 0.699914 GPRESSAVG: 46680500 39.71 -8.29583 -9.98371 -9.66726 -37.122 -38.8243 -12.5626 -37.2879 -0.753638 TIMING: 46680500 CPU: 35712, 0.00851856/step Wall: 35712, 0.00851856/step, 7.85482 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46680500 1863.1734 10197.9278 6835.7577 90.3821 -67548.0133 -822.7600 0.0000 0.0000 22036.5845 -27346.9479 311.4582 -49383.5324 -27181.8279 309.6008 -472.7615 -438.9290 310803.3859 -0.0096 0.6114 PRESSURE: 46681000 581.468 101.327 186.878 101.327 -174.434 -86.6915 186.878 -86.6915 -89.8075 GPRESSURE: 46681000 575.226 199.761 111.63 69.6344 -190.635 -145.649 219.596 -164.822 -66.1436 PRESSAVG: 46681000 31.1948 40.2719 95.1795 40.2719 -30.2401 -73.2984 95.1795 -73.2984 -19.6066 GPRESSAVG: 46681000 29.2432 39.834 94.9287 39.8799 -29.0807 -72.3053 95.1028 -75.9724 -20.7725 TIMING: 46681000 CPU: 35716.3, 0.00853532/step Wall: 35716.3, 0.00853532/step, 7.86909 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46681000 1872.6143 10354.0829 6862.5885 74.4583 -67623.9745 -768.2923 0.0000 0.0000 22051.6010 -27176.9219 311.6704 -49228.5228 -27000.4167 310.6354 105.7420 106.1493 310339.9278 -6.2173 -6.8700 PRESSURE: 46681500 -228.391 -304.054 246.198 -304.054 -116.845 201.175 246.198 201.175 -42.9078 GPRESSURE: 46681500 -211.944 -265.442 301.831 -200.231 -105.074 219.172 153.96 378.447 -40.7605 PRESSAVG: 46681500 75.0148 46.9791 22.2836 46.9791 -15.2682 -83.4691 22.2836 -83.4691 -11.8835 GPRESSAVG: 46681500 75.1472 44.8523 21.9788 49.2793 -12.9277 -83.5357 25.0501 -79.8324 -11.061 TIMING: 46681500 CPU: 35720.7, 0.00874052/step Wall: 35720.7, 0.00874052/step, 8.05706 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46681500 1920.6592 10505.1107 6801.8111 82.4348 -67819.5687 -671.4288 0.0000 0.0000 21942.7763 -27238.2054 310.1324 -49180.9817 -27074.6997 310.4343 -129.3814 -119.2596 310787.1947 15.9544 17.0528 LDB: ============= START OF LOAD BALANCING ============== 35722.7 LDB: ============== END OF LOAD BALANCING =============== 35722.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35722.7 LDB: ============= START OF LOAD BALANCING ============== 35723 LDB: Largest compute 3237 load 0.041363 is 13.7% of average load 0.301469 LDB: Average compute 0.010271 is 3.4% of average load 0.301469 LDB: TIME 35723 LOAD: AVG 0.301469 MAX 0.329522 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35723 LOAD: AVG 0.301469 MAX 0.329522 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35723 LOAD: AVG 0.301469 MAX 0.317711 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35723 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35723 PRESSURE: 46682000 245.99 612.728 182.709 612.728 573.839 447.775 182.709 447.775 243.668 GPRESSURE: 46682000 231.295 608.965 -53.8459 471.212 564.201 627.262 243.974 290.791 333.21 PRESSAVG: 46682000 -46.8342 -28.5057 -19.8236 -28.5057 28.4155 21.9968 -19.8236 21.9968 -40.8082 GPRESSAVG: 46682000 -47.3223 -28.6712 -19.2393 -30.4729 28.7521 21.0076 -20.6308 20.9009 -39.7874 TIMING: 46682000 CPU: 35724.9, 0.00849805/step Wall: 35724.9, 0.00849805/step, 7.83237 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46682000 1917.0811 10264.9495 6832.1197 85.2697 -67923.7289 -509.7922 0.0000 0.0000 22046.4695 -27287.6316 311.5979 -49334.1011 -27113.3757 310.8474 354.4987 376.2351 309655.0781 -19.7423 -19.4525 PRESSURE: 46682500 523.838 -173.831 253.82 -173.831 142.087 216.562 253.82 216.562 -47.6204 GPRESSURE: 46682500 428.051 -16.3263 179.517 -44.3472 182.719 65.343 186.394 163.291 106.512 PRESSAVG: 46682500 25.844 -27.0033 -3.44512 -27.0033 -4.16726 -29.0401 -3.44512 -29.0401 9.90631 GPRESSAVG: 46682500 26.4959 -26.9822 -1.54117 -27.2064 -3.99184 -29.9348 -2.97816 -26.5283 9.57203 TIMING: 46682500 CPU: 35729.2, 0.00848505/step Wall: 35729.2, 0.00848505/step, 7.81921 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46682500 1886.3913 10358.7230 6821.5876 83.3588 -67860.3390 -548.4268 0.0000 0.0000 21856.1057 -27402.5994 308.9074 -49258.7051 -27226.4499 309.6220 206.1015 239.0937 310819.9538 10.5277 10.6920 PRESSURE: 46683000 314.758 -137.612 49.5259 -137.612 134.7 -137.379 49.5259 -137.379 -166.587 GPRESSURE: 46683000 496.714 -193.17 72.451 -37.4223 40.8819 -44.1143 -3.10907 -221.622 -201.748 PRESSAVG: 46683000 68.9984 36.7583 -46.1813 36.7583 12.0885 -43.398 -46.1813 -43.398 -16.8192 GPRESSAVG: 46683000 68.0208 37.7157 -45.3428 34.2641 11.3291 -41.767 -46.4736 -44.0629 -15.6334 TIMING: 46683000 CPU: 35733.4, 0.00847986/step Wall: 35733.4, 0.00847986/step, 7.81325 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46683000 1837.3000 10525.3839 6811.7626 105.2355 -67896.1405 -552.2482 0.0000 0.0000 21749.8150 -27418.8916 307.4051 -49168.7066 -27252.3882 309.5589 94.2902 111.9493 310747.8809 21.4226 21.2388 LDB: ============= START OF LOAD BALANCING ============== 35736.2 LDB: ============== END OF LOAD BALANCING =============== 35736.2 LDB: =============== DONE WITH MIGRATION ================ 35736.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35736.6 LDB: Largest compute 3237 load 0.042678 is 14.1% of average load 0.302084 LDB: Average compute 0.010252 is 3.4% of average load 0.302084 LDB: TIME 35736.6 LOAD: AVG 0.302084 MAX 0.328761 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35736.6 LOAD: AVG 0.302084 MAX 0.328761 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35736.6 LOAD: AVG 0.302084 MAX 0.318601 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35736.6 LDB: =============== DONE WITH MIGRATION ================ 35736.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46683500 131.743 72.5023 -40.4442 72.5023 446.82 -149.428 -40.4442 -149.428 294.616 GPRESSURE: 46683500 191.776 108.199 -118.298 -20.0694 383.888 -300.781 25.5633 -99.4769 313.374 PRESSAVG: 46683500 -21.284 -42.6564 -19.5587 -42.6564 -24.173 -41.8859 -19.5587 -41.8859 47.3031 GPRESSAVG: 46683500 -22.052 -40.5537 -18.9687 -42.476 -23.3764 -42.1614 -19.1868 -43.4711 46.8742 TIMING: 46683500 CPU: 35737.7, 0.00856475/step Wall: 35737.7, 0.00856475/step, 7.89028 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46683500 1872.1305 10241.0254 6842.3019 84.8444 -67951.6945 -492.4700 0.0000 0.0000 22031.8199 -27372.0424 311.3909 -49403.8623 -27198.7689 309.1474 291.0599 296.3460 311262.0339 0.6154 0.4820 PRESSURE: 46684000 366.087 -160.3 -261.147 -160.3 220.836 215.371 -261.147 215.371 -596.092 GPRESSURE: 46684000 316.407 -106.54 -335.914 -259.443 170.866 101.273 -390.123 61.0728 -493.074 PRESSAVG: 46684000 88.1727 -34.949 -61.3695 -34.949 -61.5988 14.9288 -61.3695 14.9288 -18.1223 GPRESSAVG: 46684000 88.9136 -36.4265 -61.558 -35.103 -64.1608 16.0148 -60.9404 15.8682 -18.4651 TIMING: 46684000 CPU: 35741.9, 0.0084095/step Wall: 35741.9, 0.0084095/step, 7.74609 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46684000 1825.1778 10356.8586 6804.6739 82.2448 -67747.0182 -593.4328 0.0000 0.0000 22028.0341 -27243.4618 311.3374 -49271.4960 -27061.9650 311.0535 -3.0565 -1.9337 311991.1481 2.8172 2.0959 PRESSURE: 46684500 -375.01 163.605 86.0063 163.605 62.791 109.512 86.0063 109.512 -144.641 GPRESSURE: 46684500 -169.614 223.694 156.138 272.563 90.2544 49.7619 50.4566 39.7141 -242.89 PRESSAVG: 46684500 -15.5917 -25.4648 -52.2611 -25.4648 8.97436 -11.1159 -52.2611 -11.1159 30.663 GPRESSAVG: 46684500 -15.8556 -24.0775 -53.7352 -27.745 8.34994 -11.7496 -51.5768 -12.268 29.9962 TIMING: 46684500 CPU: 35746.1, 0.00843689/step Wall: 35746.1, 0.00843689/step, 7.77014 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46684500 1882.1620 10243.2226 6861.6524 82.2846 -67912.3252 -510.2511 0.0000 0.0000 22075.5638 -27277.6909 312.0091 -49353.2547 -27095.6502 310.7966 -152.2867 -107.4168 311693.2766 8.0152 7.4968 LDB: ============= START OF LOAD BALANCING ============== 35749.8 LDB: ============== END OF LOAD BALANCING =============== 35749.8 LDB: =============== DONE WITH MIGRATION ================ 35749.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35750.1 LDB: Largest compute 1260 load 0.042913 is 14.3% of average load 0.300844 LDB: Average compute 0.010251 is 3.4% of average load 0.300844 LDB: TIME 35750.1 LOAD: AVG 0.300844 MAX 0.322441 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35750.1 LOAD: AVG 0.300844 MAX 0.322441 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35750.1 LOAD: AVG 0.300844 MAX 0.316982 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35750.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35750.1 WRITING COORDINATES TO DCD FILE AT STEP 46685000 WRITING COORDINATES TO RESTART FILE AT STEP 46685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46685000 514.37 165.731 157.236 165.731 68.8374 377.005 157.236 377.005 626.1 GPRESSURE: 46685000 489.687 213.934 226.892 147.527 166.268 490.611 -104.486 373.256 622.856 PRESSAVG: 46685000 48.7069 23.8489 16.937 23.8489 -16.507 12.0514 16.937 12.0514 17.3028 GPRESSAVG: 46685000 46.8439 22.2982 19.1066 24.406 -16.4557 12.5798 17.0325 15.3967 17.4681 TIMING: 46685000 CPU: 35750.4, 0.00858516/step Wall: 35750.4, 0.00858516/step, 7.9055 hours remaining, 3875.238281 MB of memory 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 1917.9994 10343.0705 6781.1884 91.0737 -68049.7115 -471.1218 0.0000 0.0000 21867.7133 -27519.7880 309.0714 -49387.5013 -27357.4852 309.0582 403.1026 426.2702 310772.8388 16.5009 15.9521 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46685000 PRESSURE: 46685500 -737.349 258.11 124.191 258.11 131.032 8.97874 124.191 8.97874 435.804 GPRESSURE: 46685500 -597.983 358.646 66.3208 226.579 31.2901 42.8771 264.766 -74.2854 459.958 PRESSAVG: 46685500 27.7376 3.13285 77.1736 3.13285 -11.3462 -7.45356 77.1736 -7.45356 -11.1023 GPRESSAVG: 46685500 27.4804 1.54521 80.482 2.39468 -12.4636 -5.92986 78.2096 -8.44807 -10.1783 TIMING: 46685500 CPU: 35754.6, 0.00844504/step Wall: 35754.6, 0.00844504/step, 7.7753 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46685500 1845.0480 10311.9863 6829.9815 88.3721 -67521.4056 -685.4592 0.0000 0.0000 21945.5444 -27185.9325 310.1715 -49131.4769 -27008.1177 309.7001 -56.8375 -35.5781 312188.1222 1.7630 1.6128 PRESSURE: 46686000 -228.752 -191.334 -128.468 -191.334 380.808 19.0172 -128.468 19.0172 -43.7272 GPRESSURE: 46686000 -217.599 -248.974 -14.8555 -38.9287 295.171 59.2926 -210.516 114.772 60.7176 PRESSAVG: 46686000 25.3446 43.8861 1.14428 43.8861 17.397 -40.5192 1.14428 -40.5192 7.90292 GPRESSAVG: 46686000 24.6919 42.2082 1.7679 43.1118 16.7128 -41.3628 2.34315 -39.8778 8.31261 TIMING: 46686000 CPU: 35758.9, 0.0085089/step Wall: 35758.9, 0.0085089/step, 7.83291 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46686000 1866.3890 10265.9793 6827.4633 92.2136 -67785.0962 -659.1959 0.0000 0.0000 21951.8561 -27440.3908 310.2607 -49392.2469 -27263.4842 310.9870 36.1096 46.0968 309965.3173 16.8815 16.5724 LDB: ============= START OF LOAD BALANCING ============== 35763.4 LDB: ============== END OF LOAD BALANCING =============== 35763.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35763.4 LDB: ============= START OF LOAD BALANCING ============== 35763.7 LDB: Largest compute 128 load 0.041072 is 13.7% of average load 0.300302 LDB: Average compute 0.010236 is 3.4% of average load 0.300302 LDB: TIME 35763.7 LOAD: AVG 0.300302 MAX 0.326599 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35763.7 LOAD: AVG 0.300302 MAX 0.326599 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35763.7 LOAD: AVG 0.300302 MAX 0.316501 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35763.7 LDB: =============== DONE WITH MIGRATION ================ 35763.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46686500 -72.6847 435.486 -134.087 435.486 -894.358 16.7221 -134.087 16.7221 -576.485 GPRESSURE: 46686500 -23.4153 408.495 -92.2066 223.228 -895.518 112.657 -162.719 106.417 -600.518 PRESSAVG: 46686500 1.48212 36.7126 -38.9584 36.7126 -7.66408 -113.794 -38.9584 -113.794 -13.5051 GPRESSAVG: 46686500 1.25936 35.2225 -37.5548 38.1813 -6.55625 -112.027 -38.0546 -114.083 -12.785 TIMING: 46686500 CPU: 35763.1, 0.00848839/step Wall: 35763.1, 0.00848839/step, 7.81286 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46686500 1934.8884 10374.7148 6847.0680 74.1764 -67533.6581 -675.5342 0.0000 0.0000 21747.7552 -27230.5894 307.3760 -48978.3446 -27055.1535 310.2104 -514.5093 -506.4836 311732.8410 -6.5623 -6.0273 PRESSURE: 46687000 -224.722 -93.6986 -530.061 -93.6986 -97.675 -210.754 -530.061 -210.754 -703.488 GPRESSURE: 46687000 -257.344 -92.6925 -515.388 -84.2213 20.3438 -238.183 -296.801 -165.912 -652.424 PRESSAVG: 46687000 18.4057 31.514 -22.0451 31.514 -7.61377 -60.3171 -22.0451 -60.3171 -18.2132 GPRESSAVG: 46687000 21.3187 30.7899 -20.8016 31.3007 -9.146 -61.7162 -21.5341 -62.8104 -18.925 TIMING: 46687000 CPU: 35767.3, 0.00837034/step Wall: 35767.3, 0.00837034/step, 7.70304 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46687000 1904.2836 10415.3699 6817.8863 96.3401 -67693.0661 -630.5271 0.0000 0.0000 21995.4374 -27094.2760 310.8766 -49089.7134 -26914.9316 310.8436 -341.9619 -296.4746 311320.3842 -2.4737 -2.2508 PRESSURE: 46687500 -47.8538 216.538 -222.089 216.538 151.659 199.778 -222.089 199.778 155.146 GPRESSURE: 46687500 -200.411 281.586 -55.4222 165.071 255.484 55.1653 -462.723 95.5413 234.59 PRESSAVG: 46687500 -46.3215 68.2775 -23.7205 68.2775 47.885 -54.706 -23.7205 -54.706 -22.1103 GPRESSAVG: 46687500 -45.1121 69.2709 -25.4561 68.2065 48.4978 -53.1558 -21.3662 -56.1375 -21.5219 TIMING: 46687500 CPU: 35771.5, 0.00841964/step Wall: 35771.5, 0.00841964/step, 7.74724 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46687500 1865.4074 10323.0730 6834.1518 86.0293 -67607.5611 -738.6793 0.0000 0.0000 22091.9754 -27145.6035 312.2411 -49237.5789 -26968.3991 310.7775 86.3169 96.5543 310812.8321 -6.8489 -6.0454 LDB: ============= START OF LOAD BALANCING ============== 35776.9 LDB: ============== END OF LOAD BALANCING =============== 35776.9 LDB: =============== DONE WITH MIGRATION ================ 35776.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35777.2 LDB: Largest compute 1282 load 0.043024 is 14.4% of average load 0.299301 LDB: Average compute 0.010188 is 3.4% of average load 0.299301 LDB: TIME 35777.2 LOAD: AVG 0.299301 MAX 0.326883 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35777.2 LOAD: AVG 0.299301 MAX 0.326883 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35777.2 LOAD: AVG 0.299301 MAX 0.315619 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35777.2 LDB: =============== DONE WITH MIGRATION ================ 35777.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46688000 -99.095 -21.0983 346.391 -21.0983 -361.91 97.3465 346.391 97.3465 -283.586 GPRESSURE: 46688000 -116.202 -2.37424 341.355 -58.0595 -373.52 76.8419 187.082 71.4795 -228.177 PRESSAVG: 46688000 66.3909 1.39591 48.0847 1.39591 -14.5595 -94.1902 48.0847 -94.1902 22.7073 GPRESSAVG: 46688000 67.0976 1.4674 48.6606 1.06577 -13.3964 -94.7601 45.6345 -93.5487 22.1005 TIMING: 46688000 CPU: 35775.7, 0.00844992/step Wall: 35775.7, 0.00844992/step, 7.77392 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46688000 1859.3187 10485.9699 6837.8064 78.7726 -67641.3860 -623.9408 0.0000 0.0000 21869.8813 -27133.5778 309.1021 -49003.4591 -26970.9539 311.4237 -248.1971 -239.2995 313241.1302 24.8462 25.2673 PRESSURE: 46688500 367.969 76.7173 -4.40725 76.7173 -346.603 444.443 -4.40725 444.443 -84.5329 GPRESSURE: 46688500 306.694 50.7681 -19.1376 -44.0126 -394.92 461.444 -7.59016 380.73 50.3018 PRESSAVG: 46688500 34.9234 33.4002 1.59756 33.4002 -61.03 -47.6992 1.59756 -47.6992 11.4673 GPRESSAVG: 46688500 36.2896 32.758 0.548163 32.0218 -60.688 -45.8166 1.1901 -48.7914 10.4597 TIMING: 46688500 CPU: 35780, 0.00842168/step Wall: 35780, 0.00842168/step, 7.74678 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46688500 1862.5549 10398.0348 6888.1631 86.8315 -67729.4871 -633.1204 0.0000 0.0000 21874.0517 -27252.9715 309.1610 -49127.0233 -27091.5610 310.4015 -21.0558 -12.6413 311196.2497 -4.8798 -4.6462 PRESSURE: 46689000 -251.85 49.8369 -263.557 49.8369 -174.239 408.392 -263.557 408.392 -117.505 GPRESSURE: 46689000 -264.542 -51.0021 -278.416 85.2235 -137.983 479.697 -300.334 283.307 -135.723 PRESSAVG: 46689000 12.9318 55.4363 36.0697 55.4363 45.1045 -12.2921 36.0697 -12.2921 -17.1319 GPRESSAVG: 46689000 14.5905 53.3536 35.0348 57.3029 44.7317 -11.0016 37.4281 -11.0567 -17.0294 TIMING: 46689000 CPU: 35784.2, 0.00846047/step Wall: 35784.2, 0.00846047/step, 7.78129 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46689000 1844.1806 10411.7104 6850.7976 82.5386 -68167.1169 -377.8926 0.0000 0.0000 22031.4256 -27324.3567 311.3853 -49355.7823 -27160.8203 309.9740 -181.1977 -179.4161 309566.6446 13.6348 14.0976 PRESSURE: 46689500 254.288 400.987 -55.0226 400.987 74.5667 26.132 -55.0226 26.132 -415.059 GPRESSURE: 46689500 233.43 438.677 -91.8398 364.4 170.428 86.2625 -69.8571 -116.954 -465.174 PRESSAVG: 46689500 38.1195 13.7079 -19.6858 13.7079 13.1761 -60.6548 -19.6858 -60.6548 3.78678 GPRESSAVG: 46689500 39.5615 15.0005 -19.2032 13.3756 14.6245 -62.2434 -19.9812 -60.1471 5.06497 TIMING: 46689500 CPU: 35788.4, 0.00841391/step Wall: 35788.4, 0.00841391/step, 7.73729 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46689500 1883.3826 10406.9006 6806.1955 92.1005 -67704.2398 -662.5567 0.0000 0.0000 21951.7401 -27226.4772 310.2590 -49178.2173 -27055.8835 311.0028 -28.7349 -20.4387 310370.9861 18.3608 19.7503 LDB: ============= START OF LOAD BALANCING ============== 35790.4 LDB: ============== END OF LOAD BALANCING =============== 35790.4 LDB: =============== DONE WITH MIGRATION ================ 35790.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35790.7 LDB: Largest compute 1114 load 0.042444 is 14.1% of average load 0.301249 LDB: Average compute 0.010270 is 3.4% of average load 0.301249 LDB: TIME 35790.7 LOAD: AVG 0.301249 MAX 0.322422 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35790.7 LOAD: AVG 0.301249 MAX 0.322422 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35790.7 LOAD: AVG 0.301249 MAX 0.317483 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35790.7 LDB: =============== DONE WITH MIGRATION ================ 35790.7 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 46690000 722.266 -179.061 159.947 -179.061 722.149 -363.971 159.947 -363.971 -170.8 GPRESSURE: 46690000 743.886 -96.4529 192.961 -41.5309 703.156 -356.995 242.72 -287.045 -115.1 PRESSAVG: 46690000 -40.7696 42.2156 -30.7132 42.2156 -13.0234 -26.1039 -30.7132 -26.1039 13.3921 GPRESSAVG: 46690000 -42.5714 43.5554 -31.3323 43.4554 -14.0595 -25.1822 -30.0285 -26.4859 14.466 TIMING: 46690000 CPU: 35792.7, 0.00851195/step Wall: 35792.7, 0.00851195/step, 7.82626 hours remaining, 3875.238281 MB of memory 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 1844.3811 10340.4657 6811.9117 90.5955 -68011.1034 -344.5248 0.0000 0.0000 21962.4666 -27305.8075 310.4106 -49268.2742 -27136.5928 310.0880 424.5382 443.9804 310552.1103 -13.4670 -14.0550 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46690000 PRESSURE: 46690500 -441.766 455.654 581.481 455.654 -515.108 329.635 581.481 329.635 -70.7151 GPRESSURE: 46690500 -537.855 364.975 586.543 332.696 -455.987 242.998 415.982 260.793 26.1816 PRESSAVG: 46690500 -23.9902 31.9984 8.08002 31.9984 65.5961 -49.9853 8.08002 -49.9853 30.8137 GPRESSAVG: 46690500 -24.7191 33.7169 6.48006 33.2382 65.612 -51.5618 8.54959 -51.4215 31.5464 TIMING: 46690500 CPU: 35796.9, 0.00844229/step Wall: 35796.9, 0.00844229/step, 7.76104 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46690500 1890.2493 10417.1970 6905.0489 72.2375 -67423.1709 -908.9407 0.0000 0.0000 22074.0880 -26973.2909 311.9883 -49047.3789 -26803.3209 311.2226 -342.5297 -322.5535 311970.9558 24.1399 24.1464 PRESSURE: 46691000 -368.73 87.8743 -463.118 87.8743 117.439 -245.567 -463.118 -245.567 666.786 GPRESSURE: 46691000 -266.006 101.22 -304.587 85.9285 47.3178 -342.515 -416.938 -230.233 618.11 PRESSAVG: 46691000 29.3716 112.92 -44.6835 112.92 20.7024 -58.9058 -44.6835 -58.9058 19.1653 GPRESSAVG: 46691000 29.9524 112.635 -42.7824 113.25 20.0201 -58.3316 -45.1381 -57.4671 19.1178 TIMING: 46691000 CPU: 35801.1, 0.00848682/step Wall: 35801.1, 0.00848682/step, 7.8008 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46691000 1821.1903 10379.5962 6839.5684 86.3949 -67898.7313 -467.3936 0.0000 0.0000 22057.5749 -27181.8001 311.7549 -49239.3751 -27003.4008 310.9373 138.4984 133.1407 310224.0027 23.0798 23.0301 LDB: ============= START OF LOAD BALANCING ============== 35803.9 LDB: ============== END OF LOAD BALANCING =============== 35803.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35803.9 LDB: ============= START OF LOAD BALANCING ============== 35804.3 LDB: Largest compute 1106 load 0.041530 is 13.9% of average load 0.298538 LDB: Average compute 0.010206 is 3.4% of average load 0.298538 LDB: TIME 35804.3 LOAD: AVG 0.298538 MAX 0.326325 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35804.3 LOAD: AVG 0.298538 MAX 0.326325 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35804.3 LOAD: AVG 0.298538 MAX 0.314334 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35804.3 LDB: =============== DONE WITH MIGRATION ================ 35804.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46691500 -793.515 -197.226 300.687 -197.226 -514.263 -131.024 300.687 -131.024 -202.586 GPRESSURE: 46691500 -594.626 -382.749 429.152 -73.0289 -462.367 -153.575 366.016 -192.962 -371.494 PRESSAVG: 46691500 -1.98844 52.4529 -24.1157 52.4529 9.82398 26.0248 -24.1157 26.0248 13.3961 GPRESSAVG: 46691500 -5.05538 50.3414 -23.3265 54.2472 10.7692 26.6523 -24.1318 25.0627 12.2162 TIMING: 46691500 CPU: 35805.3, 0.00845817/step Wall: 35805.3, 0.00845817/step, 7.77329 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46691500 1901.7229 10351.8550 6910.5127 76.4442 -67697.0829 -672.0815 0.0000 0.0000 21957.1279 -27171.5016 310.3352 -49128.6295 -26998.4232 310.5564 -503.4549 -476.1626 311098.0640 7.0772 5.9766 PRESSURE: 46692000 -44.7223 -0.161493 86.8599 -0.161493 -529.912 -422.343 86.8599 -422.343 -261.07 GPRESSURE: 46692000 -74.2922 71.5449 -77.3216 122.69 -456.201 -395.739 -22.8819 -526.012 -200.302 PRESSAVG: 46692000 -10.8384 -6.72409 -0.649615 -6.72409 53.3557 -49.8711 -0.649615 -49.8711 7.32399 GPRESSAVG: 46692000 -10.0458 -5.25892 -1.09842 -5.08246 49.8344 -50.0975 -0.910017 -49.0898 8.75136 TIMING: 46692000 CPU: 35809.5, 0.00839315/step Wall: 35809.5, 0.00839314/step, 7.71237 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46692000 1822.5292 10312.3069 6879.6739 76.1246 -67610.4593 -730.9300 0.0000 0.0000 22038.7510 -27212.0037 311.4888 -49250.7547 -27050.9913 311.0462 -278.5681 -243.5986 311365.4825 16.6138 16.1800 PRESSURE: 46692500 -188.082 118.864 208.131 118.864 -172.308 302.847 208.131 302.847 -735.404 GPRESSURE: 46692500 -252.624 172.306 378.964 61.0919 -50.2909 221.055 157.715 155.028 -751.468 PRESSAVG: 46692500 -12.0701 60.6117 21.9664 60.6117 17.2976 43.7752 21.9664 43.7752 -1.18817 GPRESSAVG: 46692500 -11.4774 58.5869 23.0051 59.1951 18.2819 41.2264 22.7785 43.4272 -2.19189 TIMING: 46692500 CPU: 35813.7, 0.0083813/step Wall: 35813.7, 0.0083813/step, 7.70032 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46692500 1851.8043 10283.5191 6849.7471 76.5356 -67696.5026 -627.3295 0.0000 0.0000 22112.0927 -27150.1333 312.5254 -49262.2260 -26975.2130 310.2895 -365.2646 -351.4608 311741.6437 1.3464 1.5375 LDB: ============= START OF LOAD BALANCING ============== 35817.4 LDB: ============== END OF LOAD BALANCING =============== 35817.4 LDB: =============== DONE WITH MIGRATION ================ 35817.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35817.7 LDB: Largest compute 1194 load 0.043687 is 14.5% of average load 0.301329 LDB: Average compute 0.010258 is 3.4% of average load 0.301329 LDB: TIME 35817.7 LOAD: AVG 0.301329 MAX 0.327622 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35817.7 LOAD: AVG 0.301329 MAX 0.327622 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35817.7 LOAD: AVG 0.301329 MAX 0.317878 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35817.7 LDB: =============== DONE WITH MIGRATION ================ 35817.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46693000 -463.879 40.9839 -273.445 40.9839 223.405 8.90298 -273.445 8.90298 -554.693 GPRESSURE: 46693000 -361.111 -22.6801 -338.75 47.4171 91.2717 83.4563 -327.061 159.292 -522.764 PRESSAVG: 46693000 37.5297 -10.1664 -1.04562 -10.1664 -32.9071 -25.7357 -1.04562 -25.7357 4.76731 GPRESSAVG: 46693000 38.8455 -10.456 -2.72956 -7.68005 -33.7904 -24.9721 -0.173487 -26.3241 5.01386 TIMING: 46693000 CPU: 35818, 0.00846409/step Wall: 35818, 0.00846409/step, 7.77521 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46693000 1925.8851 10366.7367 6880.4214 94.2739 -67499.1314 -626.2349 0.0000 0.0000 21817.2826 -27040.7666 308.3587 -48858.0493 -26880.5368 310.7908 -265.0560 -264.2013 311951.5781 3.1300 3.3563 PRESSURE: 46693500 332.972 -107.375 251.337 -107.375 -464.023 -261.596 251.337 -261.596 168.815 GPRESSURE: 46693500 191.361 66.8381 333.979 -85.1535 -258.782 -167.405 263.339 -363.512 190.373 PRESSAVG: 46693500 -17.4865 13.7374 34.2541 13.7374 -32.1448 44.6043 34.2541 44.6043 -13.562 GPRESSAVG: 46693500 -19.6703 13.6427 33.5586 13.2102 -31.1364 42.8422 32.7808 44.693 -15.2953 TIMING: 46693500 CPU: 35822.2, 0.00843724/step Wall: 35822.2, 0.00843724/step, 7.74937 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46693500 1846.2594 10483.8217 6841.9064 91.9168 -67778.1257 -608.3458 0.0000 0.0000 22036.9220 -27085.6452 311.4630 -49122.5673 -26921.3650 311.3495 12.5880 40.9840 310422.2293 -21.0644 -22.0340 PRESSURE: 46694000 130.615 -220.844 -89.1772 -220.844 -83.4256 86.5066 -89.1772 86.5066 -139.601 GPRESSURE: 46694000 140.038 -36.8928 -110.445 -212.289 -59.1419 92.4728 -90.6847 15.8816 -83.4272 PRESSAVG: 46694000 -38.4552 39.177 -17.4377 39.177 27.6413 -53.7451 -17.4377 -53.7451 -12.0146 GPRESSAVG: 46694000 -36.7597 39.4767 -18.401 37.6506 27.1565 -53.0674 -14.6716 -54.417 -9.95824 TIMING: 46694000 CPU: 35826.4, 0.00846581/step Wall: 35826.4, 0.00846581/step, 7.77444 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46694000 1883.1786 10225.6920 6864.2895 83.0946 -67952.7365 -498.6592 0.0000 0.0000 22117.6944 -27277.4468 312.6046 -49395.1412 -27105.8617 311.6443 -30.8041 -0.8436 310976.3894 -7.6095 -6.5205 LDB: ============= START OF LOAD BALANCING ============== 35830.9 LDB: ============== END OF LOAD BALANCING =============== 35830.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35830.9 LDB: ============= START OF LOAD BALANCING ============== 35831.3 LDB: Largest compute 103 load 0.041539 is 13.8% of average load 0.300024 LDB: Average compute 0.010210 is 3.4% of average load 0.300024 LDB: TIME 35831.3 LOAD: AVG 0.300024 MAX 0.324558 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35831.3 LOAD: AVG 0.300024 MAX 0.324558 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35831.3 LOAD: AVG 0.300024 MAX 0.315996 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35831.3 LDB: =============== DONE WITH MIGRATION ================ 35831.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46694500 -309.944 -275.334 48.8914 -275.334 -309.209 13.0626 48.8914 13.0626 -551.97 GPRESSURE: 46694500 26.8427 -144.201 73.0777 -66.8265 -319.823 -12.4907 81.5256 101.837 -790.989 PRESSAVG: 46694500 -20.3524 9.58176 35.4881 9.58176 22.6313 -8.39085 35.4881 -8.39085 21.5342 GPRESSAVG: 46694500 -20.6087 9.92426 34.0633 9.93995 22.3838 -8.07107 32.4796 -6.53473 21.3419 TIMING: 46694500 CPU: 35830.6, 0.00845293/step Wall: 35830.6, 0.00845293/step, 7.76143 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46694500 1884.8902 10187.6568 6858.9677 79.9977 -67238.5986 -988.7439 0.0000 0.0000 21915.6072 -27300.2229 309.7484 -49215.8301 -27132.0918 310.4684 -390.3745 -361.3230 311340.8906 7.9377 7.7057 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 -351.883 147.785 -101.147 147.785 121.722 132.956 -101.147 132.956 -364.062 GPRESSURE: 46695000 -191.822 227.02 -137.516 131.329 -38.1328 79.9243 -206.298 192.261 -254.931 PRESSAVG: 46695000 12.1861 82.6943 3.41439 82.6943 -8.14994 -18.9968 3.41439 -18.9968 8.81201 GPRESSAVG: 46695000 11.7092 83.171 4.76744 83.3372 -7.4218 -19.6679 3.72919 -19.6345 8.09493 TIMING: 46695000 CPU: 35834.9, 0.00841622/step Wall: 35834.9, 0.00841622/step, 7.72656 hours remaining, 3875.238281 MB of memory 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 1893.4713 10337.9516 6862.2330 88.1701 -67477.6562 -618.8721 0.0000 0.0000 21822.5117 -27092.1907 308.4326 -48914.7024 -26922.7589 309.8362 -198.0742 -161.6288 310593.1525 4.2827 4.1274 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46695000 PRESSURE: 46695500 -635.762 31.9653 180.393 31.9653 -543.163 -3.20124 180.393 -3.20124 -0.152114 GPRESSURE: 46695500 -697.223 2.78075 329.903 -39.3084 -316.93 -34.6113 184.73 241.805 -99.6043 PRESSAVG: 46695500 19.5917 39.4586 -0.260113 39.4586 -17.3499 -25.4916 -0.260113 -25.4916 -5.16747 GPRESSAVG: 46695500 19.7106 41.1174 -2.27809 37.5352 -18.0419 -25.5316 1.75645 -23.7352 -4.78884 TIMING: 46695500 CPU: 35839.1, 0.00853196/step Wall: 35839.1, 0.00853196/step, 7.83163 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46695500 1893.9656 10234.1043 6935.0090 90.6658 -67551.0392 -710.0746 0.0000 0.0000 21893.6054 -27213.7636 309.4374 -49107.3690 -27036.9916 309.4714 -393.0256 -371.2527 311630.0804 -0.9752 -1.0401 LDB: ============= START OF LOAD BALANCING ============== 35844.5 LDB: ============== END OF LOAD BALANCING =============== 35844.5 LDB: =============== DONE WITH MIGRATION ================ 35844.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35844.8 LDB: Largest compute 2961 load 0.043072 is 14.3% of average load 0.300749 LDB: Average compute 0.010240 is 3.4% of average load 0.300749 LDB: TIME 35844.8 LOAD: AVG 0.300749 MAX 0.325174 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35844.8 LOAD: AVG 0.300749 MAX 0.325174 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35844.8 LOAD: AVG 0.300749 MAX 0.3165 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35844.8 LDB: =============== DONE WITH MIGRATION ================ 35844.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46696000 336.761 59.5103 55.0837 59.5103 -71.4211 80.2159 55.0837 80.2159 669.702 GPRESSURE: 46696000 282.052 18.461 124.224 61.3107 -42.1023 -24.9648 -107.713 79.8421 676.28 PRESSAVG: 46696000 -9.21553 28.3014 5.71774 28.3014 52.9316 -35.6647 5.71774 -35.6647 -4.58419 GPRESSAVG: 46696000 -10.8586 27.2947 5.7478 29.8848 52.5961 -35.3908 3.72667 -36.2398 -4.22722 TIMING: 46696000 CPU: 35843.4, 0.00847166/step Wall: 35843.4, 0.00847166/step, 7.7751 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46696000 1823.8455 10313.3215 6915.2974 81.5407 -67839.3087 -644.4607 0.0000 0.0000 21846.6382 -27503.1262 308.7736 -49349.7644 -27321.7748 309.6079 311.6805 305.4098 310682.5144 13.0440 12.5034 PRESSURE: 46696500 206.052 95.2768 251.966 95.2768 318.718 -165.618 251.966 -165.618 136.843 GPRESSURE: 46696500 259.927 11.7844 183.528 28.5258 397.471 -155.611 198.653 -282.37 31.2429 PRESSAVG: 46696500 15.6116 -37.7601 26.6319 -37.7601 20.1306 -42.6747 26.6319 -42.6747 -9.62198 GPRESSAVG: 46696500 15.0282 -37.2 27.8748 -40.2402 19.6546 -43.2643 28.9369 -43.7849 -11.6472 TIMING: 46696500 CPU: 35847.6, 0.00844804/step Wall: 35847.6, 0.00844804/step, 7.75225 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46696500 1911.1740 10352.3149 6864.6133 80.1019 -68059.7134 -437.8443 0.0000 0.0000 22073.7597 -27215.5939 311.9836 -49289.3536 -27034.0359 309.3412 220.5377 229.5470 311570.6094 8.7067 7.6785 PRESSURE: 46697000 -266.193 313.706 -78.8388 313.706 -533.194 191.712 -78.8388 191.712 -194.317 GPRESSURE: 46697000 -210.443 289.462 -138.024 260.314 -718.573 101.746 -156.301 146.81 -38.4592 PRESSAVG: 46697000 68.7655 -11.9275 15.1236 -11.9275 9.58023 -2.99684 15.1236 -2.99684 18.0587 GPRESSAVG: 46697000 67.7053 -11.1182 15.647 -12.7875 8.72723 -3.65841 14.1159 -1.24845 17.4245 TIMING: 46697000 CPU: 35851.8, 0.0084158/step Wall: 35851.8, 0.0084158/step, 7.72149 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46697000 1922.6350 10427.4900 6846.2383 87.3204 -67895.1248 -597.5608 0.0000 0.0000 22142.2234 -27066.7786 312.9513 -49209.0020 -26883.6926 312.0397 -331.2345 -322.4918 311409.7960 32.1348 31.2857 PRESSURE: 46697500 -210.499 251.825 -50.1913 251.825 -344.438 210.318 -50.1913 210.318 -135.713 GPRESSURE: 46697500 -219.462 112.396 -275.221 121.58 -335.859 239.741 167.433 222.913 -169.481 PRESSAVG: 46697500 61.8385 12.2762 29.5292 12.2762 -81.3229 24.6986 29.5292 24.6986 -44.2646 GPRESSAVG: 46697500 61.8924 10.4746 30.4731 15.7651 -82.2725 24.294 31.0938 23.9748 -43.7863 TIMING: 46697500 CPU: 35856, 0.0084221/step Wall: 35856, 0.0084221/step, 7.72611 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46697500 1929.0319 10235.7289 6875.0392 82.3158 -67488.6115 -727.8882 0.0000 0.0000 22016.2191 -27078.1646 311.1704 -49094.3837 -26906.8774 311.4717 -230.2166 -241.6008 312269.7332 -21.2497 -21.3888 LDB: ============= START OF LOAD BALANCING ============== 35858 LDB: ============== END OF LOAD BALANCING =============== 35858 LDB: =============== DONE WITH MIGRATION ================ 35858 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35858.3 LDB: Largest compute 2939 load 0.046223 is 15.5% of average load 0.298014 LDB: Average compute 0.010203 is 3.4% of average load 0.298014 LDB: TIME 35858.3 LOAD: AVG 0.298014 MAX 0.321117 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35858.3 LOAD: AVG 0.298014 MAX 0.321117 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35858.3 LOAD: AVG 0.298014 MAX 0.314325 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35858.3 LDB: =============== DONE WITH MIGRATION ================ 35858.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46698000 24.3936 82.1316 183.372 82.1316 435.542 -65.3664 183.372 -65.3664 646.233 GPRESSURE: 46698000 3.57338 -47.3727 112.816 52.2865 579.099 -227.176 10.7431 31.4544 571.329 PRESSAVG: 46698000 24.6604 32.7267 12.3666 32.7267 -36.8273 -7.3717 12.3666 -7.3717 -15.8813 GPRESSAVG: 46698000 26.6526 35.1332 12.5587 31.8289 -35.0972 -7.23434 11.9609 -3.71683 -17.3381 TIMING: 46698000 CPU: 35860.2, 0.00837706/step Wall: 35860.2, 0.00837706/step, 7.68362 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46698000 1818.0472 10439.5546 6882.0600 76.1455 -67417.6792 -704.7410 0.0000 0.0000 22084.3561 -26822.2569 312.1334 -48906.6130 -26649.8684 311.2365 368.7228 384.6672 311869.5023 -9.3494 -8.5942 PRESSURE: 46698500 204.949 -80.8657 47.261 -80.8657 254.161 -185.664 47.261 -185.664 451.866 GPRESSURE: 46698500 290.983 -152.57 -160.323 25.8696 482.363 -360.897 113.401 168.048 249.783 PRESSAVG: 46698500 -4.95231 -20.9862 13.6194 -20.9862 -22.1038 -2.37311 13.6194 -2.37311 -15.3016 GPRESSAVG: 46698500 -4.72715 -22.9081 14.8532 -22.7287 -22.6952 -0.639425 15.6241 -2.38026 -15.0846 TIMING: 46698500 CPU: 35864.4, 0.0084035/step Wall: 35864.4, 0.0084035/step, 7.70671 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46698500 1903.7475 10491.5137 6891.4277 84.0057 -67716.7835 -593.4892 0.0000 0.0000 21968.7924 -26970.7857 310.5001 -48939.5782 -26795.2344 311.8701 303.6583 341.0431 311457.4605 -14.1192 -14.1690 PRESSURE: 46699000 70.5889 172.99 -547.596 172.99 -294.221 -355.379 -547.596 -355.379 938.534 GPRESSURE: 46699000 5.89115 156.061 -589.147 37.9182 -84.1349 -391.904 -368.589 -425.208 883.923 PRESSAVG: 46699000 -44.8633 77.4622 8.01176 77.4622 13.6584 -46.8041 8.01176 -46.8041 21.4754 GPRESSAVG: 46699000 -45.998 78.6011 7.55665 76.1595 14.1125 -47.2886 10.9267 -47.9116 21.9958 TIMING: 46699000 CPU: 35868.6, 0.00842109/step Wall: 35868.6, 0.00842109/step, 7.72167 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46699000 1877.1144 10389.5847 6892.6581 90.8554 -67806.9472 -599.5206 0.0000 0.0000 21980.2410 -27176.0142 310.6619 -49156.2552 -27009.6018 310.2311 238.3006 268.5599 312356.5633 -3.2431 -3.2966 LDB: ============= START OF LOAD BALANCING ============== 35871.4 LDB: ============== END OF LOAD BALANCING =============== 35871.4 LDB: =============== DONE WITH MIGRATION ================ 35871.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35871.8 LDB: Largest compute 1378 load 0.040461 is 13.5% of average load 0.299055 LDB: Average compute 0.010209 is 3.4% of average load 0.299055 LDB: TIME 35871.8 LOAD: AVG 0.299055 MAX 0.326422 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35871.8 LOAD: AVG 0.299055 MAX 0.326422 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35871.8 LOAD: AVG 0.299055 MAX 0.314636 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35871.8 LDB: =============== DONE WITH MIGRATION ================ 35871.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46699500 131.279 -321.561 -159.043 -321.561 -422.602 -9.12062 -159.043 -9.12062 228.675 GPRESSURE: 46699500 144.803 -311.853 12.8793 -119.272 -436.806 143.018 -191.283 178.666 315.66 PRESSAVG: 46699500 -34.3576 41.4619 -10.3555 41.4619 56.9049 -24.9717 -10.3555 -24.9717 -1.08415 GPRESSAVG: 46699500 -33.7239 38.6614 -9.11593 43.635 58.4404 -23.281 -13.6711 -26.0465 -1.77336 TIMING: 46699500 CPU: 35872.8, 0.00849968/step Wall: 35872.8, 0.00849968/step, 7.79256 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46699500 1890.6228 10366.6540 6890.2707 71.9027 -67675.0411 -667.8442 0.0000 0.0000 22068.9775 -27054.4576 311.9160 -49123.4351 -26881.6241 310.4043 -20.8826 7.8857 312087.8435 7.1544 7.6477 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 216.188 126.279 81.2671 126.279 -302.651 -109.691 81.2671 -109.691 -347.824 GPRESSURE: 46700000 111.728 180.881 106.011 100.231 -76.2792 -21.695 -165.061 -159.442 -402.203 PRESSAVG: 46700000 -8.40293 -7.2807 -0.494356 -7.2807 36.5947 15.385 -0.494356 15.385 10.7221 GPRESSAVG: 46700000 -8.7045 -6.39881 -0.664939 -8.65981 37.4339 16.8312 -0.936936 13.573 9.19338 TIMING: 46700000 CPU: 35877.1, 0.00849632/step Wall: 35877.1, 0.00849632/step, 7.78829 hours remaining, 3875.238281 MB of memory 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 1860.9006 10326.8022 6871.4487 92.2650 -67592.4289 -648.1700 0.0000 0.0000 21894.5753 -27194.6070 309.4511 -49089.1823 -27022.7325 311.4386 -144.7621 -122.2515 311490.4335 12.9713 12.6409 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46700000 PRESSURE: 46700500 5.1754 135.677 -179.679 135.677 -27.4446 228.666 -179.679 228.666 -30.2875 GPRESSURE: 46700500 20.4948 44.2205 -255.908 172.435 -70.2237 317.531 31.9618 236.873 38.8617 PRESSAVG: 46700500 -51.6078 87.8498 38.5179 87.8498 10.4529 8.50902 38.5179 8.50902 19.0879 GPRESSAVG: 46700500 -51.4142 87.2475 39.7312 89.9805 8.99377 9.16917 38.4254 9.36169 20.7823 TIMING: 46700500 CPU: 35881.3, 0.0084372/step Wall: 35881.3, 0.0084372/step, 7.73292 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46700500 1881.5571 10292.7502 6887.7839 89.9828 -68094.2447 -382.0628 0.0000 0.0000 21817.7409 -27506.4928 308.3651 -49324.2337 -27348.5827 309.9830 -17.5189 -3.6224 311380.8379 -7.3556 -7.2127 LDB: ============= START OF LOAD BALANCING ============== 35885 LDB: ============== END OF LOAD BALANCING =============== 35885 LDB: =============== DONE WITH MIGRATION ================ 35885 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35885.3 LDB: Largest compute 103 load 0.041748 is 13.9% of average load 0.300159 LDB: Average compute 0.010227 is 3.4% of average load 0.300159 LDB: TIME 35885.3 LOAD: AVG 0.300159 MAX 0.331577 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35885.3 LOAD: AVG 0.300159 MAX 0.331577 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35885.3 LOAD: AVG 0.300159 MAX 0.316091 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35885.3 LDB: =============== DONE WITH MIGRATION ================ 35885.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46701000 55.7177 -3.34551 -34.3068 -3.34551 217.842 -225.929 -34.3068 -225.929 -216.656 GPRESSURE: 46701000 128.267 -70.896 148.657 9.78159 394.061 -61.0669 198.829 -339.314 -336.72 PRESSAVG: 46701000 30.0825 -19.6922 -19.0357 -19.6922 -47.6675 -35.293 -19.0357 -35.293 -18.311 GPRESSAVG: 46701000 29.1825 -18.7528 -18.5082 -20.0132 -47.5233 -39.0284 -19.2987 -33.8016 -18.0942 TIMING: 46701000 CPU: 35885.5, 0.00841849/step Wall: 35885.5, 0.00841849/step, 7.71461 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46701000 1841.9607 10321.2934 6869.4094 69.4932 -68081.3875 -454.4280 0.0000 0.0000 21873.7407 -27559.9181 309.1566 -49433.6588 -27392.1917 308.3405 18.9681 61.8691 310745.0895 -11.9653 -12.1450 PRESSURE: 46701500 -95.62 81.0918 204.421 81.0918 156.959 -62.2153 204.421 -62.2153 -117.098 GPRESSURE: 46701500 -124.35 161.104 298.454 -204.334 213.601 -53.016 309.134 -220.52 -75.1196 PRESSAVG: 46701500 14.3436 37.3018 16.6709 37.3018 -37.2237 60.3349 16.6709 60.3349 -22.5516 GPRESSAVG: 46701500 14.6843 37.653 15.6959 36.2709 -39.3206 59.5217 19.0909 59.6679 -22.94 TIMING: 46701500 CPU: 35889.7, 0.00844093/step Wall: 35889.7, 0.00844093/step, 7.734 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46701500 1905.6267 10438.0947 6883.5199 86.9115 -67902.2337 -633.2848 0.0000 0.0000 21843.0237 -27378.3420 308.7225 -49221.3657 -27210.4284 309.5345 -18.5861 4.7105 310146.0579 -15.1439 -15.8588 PRESSURE: 46702000 181.285 6.31879 -254.951 6.31879 78.3012 -171.395 -254.951 -171.395 -127.173 GPRESSURE: 46702000 271.118 152.923 -200.173 -141.317 231.299 -86.4273 -230.364 -189.079 -208.945 PRESSAVG: 46702000 40.8295 98.6106 35.9234 98.6106 13.6407 -35.6322 35.9234 -35.6322 -6.59212 GPRESSAVG: 46702000 39.9122 100.641 37.404 100.762 11.289 -35.333 33.262 -32.7079 -8.47514 TIMING: 46702000 CPU: 35894, 0.00844449/step Wall: 35894, 0.00844449/step, 7.73609 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46702000 1841.3580 10359.2206 6852.0013 77.3262 -67892.8190 -541.1929 0.0000 0.0000 21990.3332 -27313.7727 310.8045 -49304.1059 -27144.6959 310.2493 44.1377 97.8240 311066.3104 15.9593 14.2420 LDB: ============= START OF LOAD BALANCING ============== 35898.5 LDB: ============== END OF LOAD BALANCING =============== 35898.5 LDB: =============== DONE WITH MIGRATION ================ 35898.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35898.8 LDB: Largest compute 3192 load 0.044686 is 14.9% of average load 0.300252 LDB: Average compute 0.010226 is 3.4% of average load 0.300252 LDB: TIME 35898.8 LOAD: AVG 0.300252 MAX 0.324829 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35898.8 LOAD: AVG 0.300252 MAX 0.324829 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35898.8 LOAD: AVG 0.300252 MAX 0.316435 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35898.8 LDB: =============== DONE WITH MIGRATION ================ 35898.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46702500 255.362 80.803 211.729 80.803 -52.4636 204.355 211.729 204.355 -146.839 GPRESSURE: 46702500 131.934 119.011 261.389 111.309 29.6943 238.458 174.728 80.4772 -48.3892 PRESSAVG: 46702500 -45.2176 74.1548 11.926 74.1548 49.8426 -13.401 11.926 -13.401 -3.57687 GPRESSAVG: 46702500 -46.1267 73.3006 12.3332 73.7137 48.5629 -13.1346 13.1844 -15.9247 -1.88275 TIMING: 46702500 CPU: 35898.2, 0.00852263/step Wall: 35898.2, 0.00852263/step, 7.80649 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46702500 1838.8657 10416.5904 6886.5152 87.9769 -67646.2937 -740.4042 0.0000 0.0000 22014.7048 -27142.0448 311.1490 -49156.7496 -26969.5797 310.2822 18.6865 37.7465 311675.5282 0.3494 0.1845 PRESSURE: 46703000 46.2436 127.48 -15.5969 127.48 -829.024 28.2278 -15.5969 28.2278 -126.503 GPRESSURE: 46703000 -69.0201 150.92 106.047 170.806 -661.335 236.91 -25.047 -176.328 -163.668 PRESSAVG: 46703000 -6.85096 -17.0983 52.9805 -17.0983 30.9725 12.8818 52.9805 12.8818 6.61041 GPRESSAVG: 46703000 -4.98909 -17.9349 52.5702 -18.9083 29.8233 15.8025 52.0395 12.2793 4.77605 TIMING: 46703000 CPU: 35902.5, 0.00850709/step Wall: 35902.5, 0.00850709/step, 7.79107 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46703000 1862.3139 10497.1959 6885.5227 77.9628 -67725.8624 -754.0544 0.0000 0.0000 22198.9982 -26957.9233 313.7537 -49156.9215 -26770.7817 312.1338 -303.0945 -298.0076 311686.9251 10.2440 9.8701 PRESSURE: 46703500 -260.51 265.659 135.037 265.659 362.745 -277.527 135.037 -277.527 549.669 GPRESSURE: 46703500 -207.718 182.713 106.265 116.285 402.8 -234.784 125.511 -160.717 430.125 PRESSAVG: 46703500 0.949951 27.8515 42.6489 27.8515 -12.301 39.4015 42.6489 39.4015 20.2517 GPRESSAVG: 46703500 1.07088 24.0919 42.6657 31.062 -11.9685 38.2814 41.361 39.0938 19.3492 TIMING: 46703500 CPU: 35906.7, 0.00848896/step Wall: 35906.7, 0.00848896/step, 7.7733 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46703500 1841.4379 10339.3004 6899.0009 71.1448 -67916.9375 -469.5432 0.0000 0.0000 21879.1923 -27356.4043 309.2337 -49235.5967 -27183.1588 310.5827 217.3014 208.4020 312573.8562 2.9669 2.8172 LDB: ============= START OF LOAD BALANCING ============== 35912.1 LDB: ============== END OF LOAD BALANCING =============== 35912.1 LDB: =============== DONE WITH MIGRATION ================ 35912.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35912.4 LDB: Largest compute 98 load 0.042394 is 14.1% of average load 0.299896 LDB: Average compute 0.010243 is 3.4% of average load 0.299896 LDB: TIME 35912.4 LOAD: AVG 0.299896 MAX 0.325227 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35912.4 LOAD: AVG 0.299896 MAX 0.325227 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35912.4 LOAD: AVG 0.299896 MAX 0.31566 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35912.4 LDB: =============== DONE WITH MIGRATION ================ 35912.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46704000 270.653 -301.182 -24.5566 -301.182 137.555 217.838 -24.5566 217.838 44.517 GPRESSURE: 46704000 371.671 -238.712 -141.77 -32.3835 160.207 210.499 72.0229 376.486 -20.3686 PRESSAVG: 46704000 25.0449 59.9442 3.80428 59.9442 -52.8693 -12.7213 3.80428 -12.7213 9.35442 GPRESSAVG: 46704000 24.4872 59.237 3.8235 60.6821 -52.2297 -14.2953 0.951496 -12.3138 10.8932 TIMING: 46704000 CPU: 35911, 0.00846195/step Wall: 35911, 0.00846195/step, 7.74738 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46704000 1887.5621 10421.3743 6867.1964 85.9970 -68036.3752 -491.9755 0.0000 0.0000 21940.4081 -27325.8127 310.0989 -49266.2208 -27164.4846 310.3622 150.9083 170.5029 310642.0305 -6.1567 -5.6164 PRESSURE: 46704500 218.141 -23.9824 331.505 -23.9824 298.046 -240.129 331.505 -240.129 331.759 GPRESSURE: 46704500 376.885 35.7756 474.891 -254.713 201.542 -319.743 303.715 -267.441 301.825 PRESSAVG: 46704500 -41.4851 59.5267 6.54539 59.5267 -2.06088 -35.6234 6.54539 -35.6234 -48.9704 GPRESSAVG: 46704500 -40.3863 60.0542 7.1723 57.109 -0.894435 -35.7732 6.93638 -36.7854 -49.4558 TIMING: 46704500 CPU: 35915.2, 0.00848411/step Wall: 35915.2, 0.00848411/step, 7.7665 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46704500 1833.1740 10267.9523 6908.3726 88.5680 -67906.7425 -493.2570 0.0000 0.0000 21965.8440 -27336.0885 310.4584 -49301.9325 -27166.9871 309.6746 282.6489 293.4176 310560.3184 -30.8388 -30.2455 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 -535.896 23.553 -293.175 23.553 -9.82905 11.3484 -293.175 11.3484 107.352 GPRESSURE: 46705000 -398.574 4.68098 -115.825 -197.472 -43.2916 101.596 -268.651 -124.975 43.1078 PRESSAVG: 46705000 -34.7703 84.9213 25.3503 84.9213 -18.6341 2.59701 25.3503 2.59701 -23.8965 GPRESSAVG: 46705000 -34.4385 85.1152 25.8715 85.1877 -18.5075 1.43867 26.0664 3.63725 -25.3948 TIMING: 46705000 CPU: 35919.4, 0.00849231/step Wall: 35919.4, 0.00849231/step, 7.77282 hours remaining, 3875.238281 MB of memory 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 1861.2896 10358.6497 6862.3215 80.3038 -67890.5523 -485.3272 0.0000 0.0000 22056.1374 -27157.1774 311.7346 -49213.3148 -26986.6119 310.0517 -146.1244 -132.9194 310347.9244 -25.7670 -26.1136 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46705000 PRESSURE: 46705500 649.775 -339.979 -234.785 -339.979 120.607 -33.5535 -234.785 -33.5535 665.535 GPRESSURE: 46705500 551.474 -296.436 -202.618 -117.968 220.282 75.3296 -204.251 -39.8189 703.323 PRESSAVG: 46705500 -50.4957 42.1224 28.0213 42.1224 91.0001 -23.3673 28.0213 -23.3673 3.4659 GPRESSAVG: 46705500 -50.8624 40.4201 25.9444 42.2817 91.3218 -22.2391 27.865 -22.4556 3.38953 TIMING: 46705500 CPU: 35923.7, 0.00850566/step Wall: 35923.7, 0.00850566/step, 7.78386 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46705500 1840.5947 10407.0848 6917.5388 81.4898 -67794.4072 -675.2069 0.0000 0.0000 22043.2277 -27179.6785 311.5521 -49222.9062 -26999.2988 310.9908 478.6390 491.6931 310145.5257 14.6568 14.6163 LDB: ============= START OF LOAD BALANCING ============== 35925.7 LDB: ============== END OF LOAD BALANCING =============== 35925.7 LDB: =============== DONE WITH MIGRATION ================ 35925.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35926 LDB: Largest compute 3196 load 0.040241 is 13.4% of average load 0.300625 LDB: Average compute 0.010226 is 3.4% of average load 0.300625 LDB: TIME 35926 LOAD: AVG 0.300625 MAX 0.327778 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35926 LOAD: AVG 0.300625 MAX 0.327778 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35926 LOAD: AVG 0.300625 MAX 0.316713 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35926 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35926 PRESSURE: 46706000 -376.264 -66.0933 81.4509 -66.0933 -599.869 -170.584 81.4509 -170.584 -696.944 GPRESSURE: 46706000 -328.426 175.481 220.996 52.1312 -595.951 -7.72184 130.857 -32.5745 -697.673 PRESSAVG: 46706000 -57.8625 61.5829 18.9999 61.5829 66.8881 -47.0868 18.9999 -47.0868 27.3643 GPRESSAVG: 46706000 -57.0684 62.7792 21.8848 59.1898 63.8193 -47.5855 18.3213 -46.9986 25.5731 TIMING: 46706000 CPU: 35927.9, 0.00848409/step Wall: 35927.9, 0.00848409/step, 7.76295 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46706000 1848.4825 10411.7424 6857.8682 70.9154 -67743.8165 -590.2470 0.0000 0.0000 21909.2229 -27235.8321 309.6581 -49145.0550 -27074.2534 310.5150 -557.6923 -540.6832 311628.9759 12.1300 10.7747 PRESSURE: 46706500 -121.02 309.379 84.055 309.379 -225.269 -64.3911 84.055 -64.3911 -196.793 GPRESSURE: 46706500 -259.028 192.109 62.565 292.76 -61.4184 82.0968 -28.1314 78.9613 -130.701 PRESSAVG: 46706500 -101.669 -5.33706 40.2989 -5.33706 56.5821 3.07527 40.2989 3.07527 -3.15083 GPRESSAVG: 46706500 -102.46 -4.99498 39.4671 -4.34612 56.8236 4.37744 41.3942 2.19982 -0.834551 TIMING: 46706500 CPU: 35932.2, 0.00845636/step Wall: 35932.2, 0.00845636/step, 7.7364 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46706500 1876.3323 10500.5068 6847.0528 88.1899 -67493.4345 -728.3797 0.0000 0.0000 21727.7383 -27181.9940 307.0931 -48909.7323 -27012.3746 310.7986 -181.0273 -150.3824 311216.0244 -16.0793 -15.4902 PRESSURE: 46707000 717.354 431.64 62.2409 431.64 243.955 -223.22 62.2409 -223.22 331.004 GPRESSURE: 46707000 625.626 486.761 67.915 280.085 329.002 -110.999 5.19986 -351.846 459.838 PRESSAVG: 46707000 -35.1107 14.8998 -14.5349 14.8998 53.3371 17.9418 -14.5349 17.9418 12.4665 GPRESSAVG: 46707000 -33.8595 15.8175 -14.0337 14.0484 54.9795 16.9307 -15.0408 17.7233 13.1412 TIMING: 46707000 CPU: 35936.4, 0.00844423/step Wall: 35936.4, 0.00844423/step, 7.72412 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46707000 1836.9965 10282.3732 6824.0720 93.5371 -68074.0413 -344.1723 0.0000 0.0000 22042.1025 -27339.1322 311.5362 -49381.2347 -27156.5613 310.6889 430.7712 471.4888 310889.3234 10.2310 11.4204 LDB: ============= START OF LOAD BALANCING ============== 35939.2 LDB: ============== END OF LOAD BALANCING =============== 35939.2 LDB: =============== DONE WITH MIGRATION ================ 35939.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35939.6 LDB: Largest compute 1480 load 0.041309 is 13.8% of average load 0.299648 LDB: Average compute 0.010226 is 3.4% of average load 0.299648 LDB: TIME 35939.6 LOAD: AVG 0.299648 MAX 0.326754 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35939.6 LOAD: AVG 0.299648 MAX 0.326754 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35939.6 LOAD: AVG 0.299648 MAX 0.315897 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35939.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35939.6 PRESSURE: 46707500 -99.0159 -394.558 409.145 -394.558 480.816 -200.107 409.145 -200.107 -80.7404 GPRESSURE: 46707500 -33.611 -380.402 471.992 -366.481 529.657 -185.244 312.706 -342.516 -161.8 PRESSAVG: 46707500 -0.990831 31.6691 -9.9842 31.6691 40.5047 10.8735 -9.9842 10.8735 8.15644 GPRESSAVG: 46707500 -1.23778 31.6135 -9.27098 32.8112 40.4469 9.73308 -9.27897 10.2403 6.32122 TIMING: 46707500 CPU: 35940.6, 0.0084908/step Wall: 35940.6, 0.0084908/step, 7.76554 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46707500 1930.3322 10387.4618 6890.2742 79.4794 -68380.1799 -536.4188 0.0000 0.0000 22011.8508 -27617.2002 311.1086 -49629.0510 -27439.9759 308.9244 100.3531 111.4154 309780.7094 15.8901 15.1768 PRESSURE: 46708000 -190.402 -41.4301 -376.329 -41.4301 500.321 118.542 -376.329 118.542 264.591 GPRESSURE: 46708000 -288.223 75.4936 -412.69 -112.6 462.647 208.324 -203.343 175.797 363.944 PRESSAVG: 46708000 -76.9671 84.6138 1.48652 84.6138 62.9242 1.97337 1.48652 1.97337 7.87358 GPRESSAVG: 46708000 -77.5749 81.6684 0.543762 86.492 61.6678 0.301125 -0.242144 -0.356666 7.58492 TIMING: 46708000 CPU: 35944.9, 0.00844134/step Wall: 35944.9, 0.00844134/step, 7.71913 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46708000 1899.2354 10374.6842 6796.1123 81.9568 -67804.2842 -663.1559 0.0000 0.0000 21963.5412 -27351.9102 310.4258 -49315.4514 -27181.6660 309.3387 191.5033 179.4562 311759.0359 -2.0564 -2.7741 PRESSURE: 46708500 -41.0808 346.842 -139.7 346.842 513.044 270.862 -139.7 270.862 -56.48 GPRESSURE: 46708500 161.169 400.598 -225.351 286.87 497.876 272.013 86.0404 209.156 -129.126 PRESSAVG: 46708500 -8.80117 77.5621 1.27989 77.5621 20.6603 15.1566 1.27989 15.1566 14.7426 GPRESSAVG: 46708500 -8.73349 77.8326 1.4237 76.4463 20.1494 15.2061 2.09466 15.2082 13.9815 TIMING: 46708500 CPU: 35949.1, 0.00845861/step Wall: 35949.1, 0.00845861/step, 7.73375 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46708500 1827.8229 10344.9648 6870.7555 71.9088 -67813.7338 -566.5577 0.0000 0.0000 22077.7381 -27187.1015 312.0399 -49264.8396 -27011.9661 310.4739 138.4945 176.6395 311350.6737 8.8672 8.4658 LDB: ============= START OF LOAD BALANCING ============== 35952.7 LDB: ============== END OF LOAD BALANCING =============== 35952.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35952.8 LDB: ============= START OF LOAD BALANCING ============== 35953.1 LDB: Largest compute 140 load 0.042948 is 14.4% of average load 0.299176 LDB: Average compute 0.010197 is 3.4% of average load 0.299176 LDB: TIME 35953.1 LOAD: AVG 0.299176 MAX 0.327528 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35953.1 LOAD: AVG 0.299176 MAX 0.327528 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35953.1 LOAD: AVG 0.299176 MAX 0.31528 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35953.1 LDB: =============== DONE WITH MIGRATION ================ 35953.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46709000 -469.925 265.298 121.099 265.298 212.28 -524.844 121.099 -524.844 -249.373 GPRESSURE: 46709000 -387.112 330.499 179.593 24.3828 141.899 -454.707 -37.909 -461.157 -230.64 PRESSAVG: 46709000 0.20794 51.3185 -53.5028 51.3185 2.46972 -52.7552 -53.5028 -52.7552 -13.63 GPRESSAVG: 46709000 -3.29198 50.5607 -51.9794 50.4138 4.29132 -52.0784 -54.9341 -51.8511 -13.8844 TIMING: 46709000 CPU: 35953.3, 0.00847567/step Wall: 35953.3, 0.00847567/step, 7.74817 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46709000 1858.7530 10416.8431 6859.8906 81.6163 -67952.7609 -550.0456 0.0000 0.0000 22006.8236 -27278.8798 311.0376 -49285.7034 -27109.2697 310.2668 -169.0061 -158.6177 311233.5424 -3.6508 -4.2950 PRESSURE: 46709500 -389.298 104.194 441.928 104.194 14.3629 547.191 441.928 547.191 -420.095 GPRESSURE: 46709500 -380.467 213.427 442.169 127.675 122.447 593.714 154.567 406.73 -463.972 PRESSAVG: 46709500 -28.6156 5.79963 11.7805 5.79963 57.9972 -72.691 11.7805 -72.691 23.0823 GPRESSAVG: 46709500 -30.1061 5.05425 11.3948 5.51352 57.7111 -71.6189 11.7757 -72.4922 22.2292 TIMING: 46709500 CPU: 35957.5, 0.00837179/step Wall: 35957.5, 0.00837179/step, 7.65205 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46709500 1867.4170 10241.2937 6875.4442 98.2370 -67712.4024 -642.2722 0.0000 0.0000 21923.0641 -27349.2186 309.8537 -49272.2827 -27179.4939 310.6538 -265.0099 -240.6643 311439.6987 17.4880 16.6114 PRESSURE: 46710000 214.723 180.182 234.342 180.182 -25.5342 -36.022 234.342 -36.022 -259.218 GPRESSURE: 46710000 251.733 257.888 227.575 98.0144 -171.025 -67.4662 -45.5043 79.5126 -72.6747 PRESSAVG: 46710000 -51.2233 -15.9143 58.182 -15.9143 36.4702 -41.9145 58.182 -41.9145 -2.69774 GPRESSAVG: 46710000 -52.0877 -17.0481 57.8186 -15.4023 37.7942 -41.706 56.4069 -39.3706 -0.395485 TIMING: 46710000 CPU: 35961.7, 0.00848002/step Wall: 35961.7, 0.00848002/step, 7.7498 hours remaining, 3875.238281 MB of memory 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 1885.6289 10364.7984 6807.4738 73.9661 -67924.0167 -425.2680 0.0000 0.0000 22064.1201 -27153.2974 311.8474 -49217.4176 -26975.1363 310.1029 -23.3428 2.6778 310257.5872 -5.8169 -4.8963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46710000 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 LDB: ============= START OF LOAD BALANCING ============== 35966.3 LDB: ============== END OF LOAD BALANCING =============== 35966.3 LDB: =============== DONE WITH MIGRATION ================ 35966.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35966.6 LDB: Largest compute 2942 load 0.042727 is 14.3% of average load 0.299435 LDB: Average compute 0.010265 is 3.4% of average load 0.299435 LDB: TIME 35966.6 LOAD: AVG 0.299435 MAX 0.322602 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35966.6 LOAD: AVG 0.299435 MAX 0.322602 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35966.6 LOAD: AVG 0.299435 MAX 0.315789 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35966.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35966.6 PRESSURE: 46710500 -189.183 -349.539 -16.8645 -349.539 -11.1296 345.324 -16.8645 345.324 -685.238 GPRESSURE: 46710500 -107.749 -291.152 5.55139 -55.9031 -177.963 281.149 -193.046 441.019 -574.028 PRESSAVG: 46710500 0.908432 42.6922 29.4774 42.6922 28.8781 41.5149 29.4774 41.5149 -8.01424 GPRESSAVG: 46710500 -0.30657 44.7792 31.1689 42.9864 28.6813 43.8178 26.6564 39.5066 -9.26813 TIMING: 46710500 CPU: 35966, 0.00846068/step Wall: 35966, 0.00846068/step, 7.73094 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46710500 1857.0556 10401.9862 6879.6900 79.0789 -67832.7424 -834.1933 0.0000 0.0000 22214.2810 -27234.8441 313.9697 -49449.1250 -27045.5059 310.9174 -295.1834 -286.5800 309767.2999 7.2574 6.3689 PRESSURE: 46711000 -226.37 278.171 122.326 278.171 -522.59 115.921 122.326 115.921 -193.366 GPRESSURE: 46711000 -223.892 221.113 209.195 278.255 -393.188 9.02831 192.63 43.5547 -217.412 PRESSAVG: 46711000 83.6361 63.4133 7.44196 63.4133 -106.523 16.9476 7.44196 16.9476 8.8506 GPRESSAVG: 46711000 82.512 63.3617 6.27299 63.728 -102.496 17.4646 8.38883 16.3295 9.47096 TIMING: 46711000 CPU: 35970.2, 0.00851768/step Wall: 35970.2, 0.00851768/step, 7.78185 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46711000 1848.0584 10357.5712 6799.9998 86.0888 -67436.6885 -839.4827 0.0000 0.0000 21985.9175 -27198.5355 310.7421 -49184.4531 -27021.4478 309.6318 -314.1085 -278.1640 311526.8062 -4.6787 -3.5043 PRESSURE: 46711500 -332.311 -174.423 -85.943 -174.423 -58.2716 -71.1288 -85.943 -71.1288 -420.187 GPRESSURE: 46711500 -268.16 -47.7117 82.8209 -190.987 -103.933 -38.66 35.9877 112.837 -310.824 PRESSAVG: 46711500 -11.6473 71.7416 -34.0955 71.7416 60.7366 -27.507 -34.0955 -27.507 24.8282 GPRESSAVG: 46711500 -11.5468 72.5585 -32.4772 70.6286 60.7663 -28.8642 -36.2741 -26.5766 25.6923 TIMING: 46711500 CPU: 35974.5, 0.00845858/step Wall: 35974.5, 0.00845858/step, 7.72668 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46711500 1903.3955 10366.2103 6843.5061 77.8953 -67768.6523 -513.3201 0.0000 0.0000 21978.8428 -27112.1224 310.6421 -49090.9652 -26943.1880 310.2126 -270.2565 -227.6389 311276.1905 24.6392 24.9706 LDB: ============= START OF LOAD BALANCING ============== 35979.8 LDB: ============== END OF LOAD BALANCING =============== 35979.8 LDB: =============== DONE WITH MIGRATION ================ 35979.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35980.2 LDB: Largest compute 130 load 0.047211 is 15.8% of average load 0.299386 LDB: Average compute 0.010239 is 3.4% of average load 0.299386 LDB: TIME 35980.2 LOAD: AVG 0.299386 MAX 0.327812 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35980.2 LOAD: AVG 0.299386 MAX 0.327812 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35980.2 LOAD: AVG 0.299386 MAX 0.315612 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35980.2 LDB: =============== DONE WITH MIGRATION ================ 35980.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46712000 187.777 -13.8224 378.764 -13.8224 -380.203 27.2439 378.764 27.2439 130.787 GPRESSURE: 46712000 195.517 -51.7953 289.408 -101.302 -368.917 -68.6218 193.216 17.2204 169.354 PRESSAVG: 46712000 12.6893 33.3511 -25.4394 33.3511 -43.3651 1.19506 -25.4394 1.19506 -11.3946 GPRESSAVG: 46712000 11.0539 32.9266 -27.8695 35.65 -42.785 1.8962 -23.9894 2.77528 -11.6608 TIMING: 46712000 CPU: 35978.7, 0.00851315/step Wall: 35978.7, 0.00851315/step, 7.77534 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46712000 1849.5996 10383.4818 6835.8884 68.4660 -68036.0074 -415.2721 0.0000 0.0000 21819.0338 -27494.8099 308.3834 -49313.8437 -27320.1402 310.4121 -20.5463 -1.3487 311024.2181 -14.0235 -14.4640 PRESSURE: 46712500 289.824 241.455 268.762 241.455 392.342 257.971 268.762 257.971 415.57 GPRESSURE: 46712500 307.263 398.417 290.792 297.625 265.372 311.756 180.75 95.7402 493.269 PRESSAVG: 46712500 48.9878 11.2186 12.6429 11.2186 -31.57 -1.76507 12.6429 -1.76507 -1.44311 GPRESSAVG: 46712500 51.5813 12.1293 13.9279 12.2252 -31.6173 -1.83505 13.8769 -2.85611 -1.90464 TIMING: 46712500 CPU: 35983, 0.0084588/step Wall: 35983, 0.0084588/step, 7.72453 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46712500 1847.3897 10220.0593 6821.9923 75.8205 -67701.0256 -583.5276 0.0000 0.0000 21936.8247 -27382.4668 310.0482 -49319.2915 -27210.5972 309.2944 365.9120 355.3012 312237.7172 5.3249 6.0198 PRESSURE: 46713000 -251.444 423.415 -276.317 423.415 -172.597 30.5111 -276.317 30.5111 71.5013 GPRESSURE: 46713000 -147.1 540.089 -141.115 442.514 -322.126 50.8715 17.2678 83.44 129.657 PRESSAVG: 46713000 4.66671 46.2932 11.554 46.2932 35.3821 -33.0132 11.554 -33.0132 -15.5015 GPRESSAVG: 46713000 4.30455 45.1151 11.0749 45.2596 34.2322 -31.2023 10.2886 -32.6927 -15.1153 TIMING: 46713000 CPU: 35987.2, 0.00854636/step Wall: 35987.2, 0.00854636/step, 7.8033 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46713000 1894.7323 10305.8357 6893.6471 88.8389 -67716.2200 -776.4873 0.0000 0.0000 21854.4349 -27455.2183 308.8838 -49309.6532 -27295.5766 310.0419 -117.5131 -113.1897 311390.6611 8.1825 7.8072 PRESSURE: 46713500 130.664 -214.711 -23.8731 -214.711 -312.361 -79.6653 -23.8731 -79.6653 185.277 GPRESSURE: 46713500 125.944 -153.421 -119.958 -125.347 -191.226 -92.522 14.4409 -24.4233 142.432 PRESSAVG: 46713500 6.59315 69.458 10.4597 69.458 -13.7619 -33.1189 10.4597 -33.1189 21.3911 GPRESSAVG: 46713500 7.1026 69.1779 10.2653 69.8035 -13.3288 -33.1192 9.8896 -32.7063 21.2939 TIMING: 46713500 CPU: 35991.5, 0.00847843/step Wall: 35991.5, 0.00847843/step, 7.7401 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46713500 1862.1695 10362.1276 6873.5050 75.8901 -68021.3584 -556.9345 0.0000 0.0000 21956.0781 -27448.5224 310.3204 -49404.6006 -27279.5920 309.9260 1.1931 25.7168 310765.8547 4.7408 5.0226 LDB: ============= START OF LOAD BALANCING ============== 35993.4 LDB: ============== END OF LOAD BALANCING =============== 35993.4 LDB: =============== DONE WITH MIGRATION ================ 35993.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35993.8 LDB: Largest compute 3237 load 0.042831 is 14.2% of average load 0.300713 LDB: Average compute 0.010245 is 3.4% of average load 0.300713 LDB: TIME 35993.8 LOAD: AVG 0.300713 MAX 0.324723 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 35993.8 LOAD: AVG 0.300713 MAX 0.324723 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 35993.8 LOAD: AVG 0.300713 MAX 0.317197 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 35993.8 LDB: =============== DONE WITH MIGRATION ================ 35993.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46714000 -373.574 109.383 210.701 109.383 -394.906 -241.909 210.701 -241.909 -70.0363 GPRESSURE: 46714000 -276.258 190.295 113.314 10.3997 -508.491 -144.237 87.3384 -112.5 32.8327 PRESSAVG: 46714000 -10.0385 48.2515 1.12684 48.2515 -9.08008 -4.06822 1.12684 -4.06822 43.113 GPRESSAVG: 46714000 -10.8537 46.636 0.101537 48.8696 -10.7262 -2.27522 -1.21523 -3.21445 44.5198 TIMING: 46714000 CPU: 35995.7, 0.00845773/step Wall: 35995.7, 0.00845773/step, 7.72003 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46714000 1895.9872 10438.8641 6899.7075 67.8678 -68128.1305 -385.8851 0.0000 0.0000 21982.3262 -27229.2629 310.6913 -49211.5891 -27054.5419 309.6452 -279.5055 -250.6387 311715.4204 7.9982 7.6467 PRESSURE: 46714500 358.937 -31.9512 336.159 -31.9512 -3.38025 169.779 336.159 169.779 715.859 GPRESSURE: 46714500 375.191 -139.131 309.161 -231.633 24.0959 141.769 323.889 206.749 661.318 PRESSAVG: 46714500 -7.517 80.6715 -8.46487 80.6715 -3.49869 39.5108 -8.46487 39.5108 -16.9039 GPRESSAVG: 46714500 -6.40914 79.54 -8.82981 80.2676 -3.29464 39.0248 -8.60886 40.0473 -15.834 TIMING: 46714500 CPU: 35999.9, 0.00841787/step Wall: 35999.9, 0.00841787/step, 7.68248 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46714500 1808.0630 10342.5007 6820.2366 76.2286 -67781.1765 -588.4072 0.0000 0.0000 21831.6466 -27490.9081 308.5617 -49322.5547 -27318.5303 310.4148 357.1384 353.5351 311326.7042 -9.3065 -8.5126 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 40.421 405.762 -262.079 405.762 -203.005 14.1899 -262.079 14.1899 -585.272 GPRESSURE: 46715000 -44.2612 343.612 -39.1302 395.504 -49.2784 16.684 -339.478 -163.548 -614.951 PRESSAVG: 46715000 -90.7345 39.079 -28.5369 39.079 50.5228 15.3638 -28.5369 15.3638 33.8957 GPRESSAVG: 46715000 -89.358 40.5715 -27.7009 38.9169 51.5954 15.1881 -26.9787 14.9437 33.7829 TIMING: 46715000 CPU: 36004.1, 0.00849028/step Wall: 36004.1, 0.00849028/step, 7.74738 hours remaining, 3875.238281 MB of memory 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 1806.4590 10358.0869 6810.6192 80.3447 -67708.4654 -619.5706 0.0000 0.0000 21771.7296 -27500.7966 307.7148 -49272.5262 -27325.3291 308.4522 -249.2853 -236.1634 312656.7906 -2.1054 -1.3266 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46715000 LDB: ============= START OF LOAD BALANCING ============== 36007 LDB: ============== END OF LOAD BALANCING =============== 36007 LDB: =============== DONE WITH MIGRATION ================ 36007 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36007.3 LDB: Largest compute 586 load 0.040609 is 13.6% of average load 0.298280 LDB: Average compute 0.010180 is 3.4% of average load 0.298280 LDB: TIME 36007.3 LOAD: AVG 0.29828 MAX 0.325014 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36007.3 LOAD: AVG 0.29828 MAX 0.325014 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36007.3 LOAD: AVG 0.29828 MAX 0.314403 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36007.3 LDB: =============== DONE WITH MIGRATION ================ 36007.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46715500 -289.803 426.295 44.1808 426.295 -395.653 -81.0831 44.1808 -81.0831 -755.524 GPRESSURE: 46715500 -275.969 458.034 -106.768 262.081 -274.881 -171.746 -57.331 -170.999 -791.645 PRESSAVG: 46715500 -67.266 41.2499 -66.852 41.2499 23.3803 45.2803 -66.852 45.2803 -4.1034 GPRESSAVG: 46715500 -67.2986 41.9341 -68.1261 40.5386 24.2892 45.477 -68.8879 45.1848 -3.13039 TIMING: 46715500 CPU: 36008.4, 0.00847068/step Wall: 36008.4, 0.00847068/step, 7.72832 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46715500 1910.6635 10302.1330 6861.9264 93.0535 -67789.1884 -672.3868 0.0000 0.0000 22055.9795 -27237.8194 311.7323 -49293.7988 -27075.1667 309.6663 -480.3265 -447.4981 310921.5946 -15.9964 -15.3799 PRESSURE: 46716000 427.242 -310.561 -89.536 -310.561 189.873 -94.3634 -89.536 -94.3634 -284.479 GPRESSURE: 46716000 504.863 -461.265 -188.606 -150.818 49.0205 -81.2374 177.089 55.0419 -215.301 PRESSAVG: 46716000 34.0286 -48.3253 20.8219 -48.3253 -51.5588 25.6413 20.8219 25.6413 -48.3133 GPRESSAVG: 46716000 36.1279 -47.3721 21.3078 -47.0674 -54.0654 25.899 21.1739 25.2095 -46.7395 TIMING: 46716000 CPU: 36012.6, 0.00852271/step Wall: 36012.6, 0.00852271/step, 7.7746 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46716000 1860.2090 10263.8991 6885.0791 83.7776 -68104.3569 -380.2053 0.0000 0.0000 21782.3110 -27609.2864 307.8644 -49391.5974 -27440.1913 309.5212 110.8788 112.8610 312087.8694 -21.9478 -21.5590 PRESSURE: 46716500 -969.901 146.687 281.288 146.687 264.406 -420.37 281.288 -420.37 -23.7725 GPRESSURE: 46716500 -895.413 9.61182 376.08 84.5255 325.561 -480.165 341.366 -428.755 -109.114 PRESSAVG: 46716500 31.2706 -27.4019 -59.7985 -27.4019 14.9116 2.56688 -59.7985 2.56688 -3.23419 GPRESSAVG: 46716500 31.2814 -28.1053 -59.4709 -25.967 15.4523 2.01188 -61.2471 2.52277 -4.72386 TIMING: 46716500 CPU: 36016.9, 0.00849443/step Wall: 36016.9, 0.00849443/step, 7.74763 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46716500 1894.8505 10461.7400 6845.1440 96.2009 -67890.9316 -652.1079 0.0000 0.0000 21837.3332 -27407.7709 308.6421 -49245.1041 -27233.7393 309.4968 -243.0892 -226.3219 312271.5864 14.3160 14.0033 LDB: ============= START OF LOAD BALANCING ============== 36020.6 LDB: ============== END OF LOAD BALANCING =============== 36020.6 LDB: =============== DONE WITH MIGRATION ================ 36020.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36020.9 LDB: Largest compute 140 load 0.043212 is 14.5% of average load 0.298850 LDB: Average compute 0.010191 is 3.4% of average load 0.298850 LDB: TIME 36020.9 LOAD: AVG 0.29885 MAX 0.325791 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36020.9 LOAD: AVG 0.29885 MAX 0.325791 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36020.9 LOAD: AVG 0.29885 MAX 0.315176 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36020.9 LDB: =============== DONE WITH MIGRATION ================ 36020.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46717000 691.35 168.284 -183.384 168.284 145.152 -84.3222 -183.384 -84.3222 477.186 GPRESSURE: 46717000 896.478 207.598 -291.655 363.397 0.966529 113.738 -149.673 -222.452 340.998 PRESSAVG: 46717000 21.9683 42.8834 26.9006 42.8834 -30.2516 72.5317 26.9006 72.5317 1.18222 GPRESSAVG: 46717000 19.7105 44.8792 27.0288 41.5359 -31.4423 70.8571 28.1278 73.1473 1.29222 TIMING: 46717000 CPU: 36021.1, 0.00851128/step Wall: 36021.1, 0.00851128/step, 7.76182 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46717000 1856.7059 10520.1620 6836.2668 96.3772 -67774.0062 -463.6681 0.0000 0.0000 21762.0311 -27166.1314 307.5778 -48928.1625 -26997.4400 309.8145 437.8960 412.8143 313026.8742 -2.3670 -3.4799 PRESSURE: 46717500 61.6362 71.0685 354.4 71.0685 -388.467 -161.727 354.4 -161.727 147.958 GPRESSURE: 46717500 21.3014 30.0793 284.776 161.21 -401.844 -91.4655 307.439 -132.504 232.806 PRESSAVG: 46717500 29.5055 19.439 -22.0977 19.439 -73.8709 -1.35725 -22.0977 -1.35725 15.2746 GPRESSAVG: 46717500 28.3418 19.5381 -21.6367 19.2043 -75.8167 -0.247523 -23.0162 -2.31999 15.2069 TIMING: 46717500 CPU: 36025.4, 0.00844818/step Wall: 36025.4, 0.00844818/step, 7.7031 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46717500 1855.8742 10386.7451 6851.8288 73.1374 -67736.6591 -479.6804 0.0000 0.0000 22000.4206 -27048.3334 310.9471 -49048.7540 -26883.3783 310.2640 -59.6243 -49.2455 312372.5129 -9.6969 -10.7560 PRESSURE: 46718000 28.0172 111.481 -104.076 111.481 551.934 -353.796 -104.076 -353.796 237.556 GPRESSURE: 46718000 106.724 41.2954 -179.837 61.7008 415.218 -361.097 -260.717 -332.115 320.651 PRESSAVG: 46718000 -25.7372 24.0447 42.4213 24.0447 14.1858 -23.479 42.4213 -23.479 0.696009 GPRESSAVG: 46718000 -23.8931 23.178 41.6244 22.0399 13.0644 -24.2664 43.4555 -24.5367 2.22326 TIMING: 46718000 CPU: 36029.6, 0.00845314/step Wall: 36029.6, 0.00845314/step, 7.70644 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46718000 1875.4902 10475.5677 6893.4578 94.1856 -67921.3369 -588.2472 0.0000 0.0000 21916.5673 -27254.3156 309.7619 -49170.8829 -27073.3196 311.1040 272.5024 280.8642 310349.8802 -3.6185 -2.8685 LDB: ============= START OF LOAD BALANCING ============== 36034.1 LDB: ============== END OF LOAD BALANCING =============== 36034.1 LDB: =============== DONE WITH MIGRATION ================ 36034.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36034.5 LDB: Largest compute 89 load 0.041444 is 13.8% of average load 0.299958 LDB: Average compute 0.010223 is 3.4% of average load 0.299958 LDB: TIME 36034.5 LOAD: AVG 0.299958 MAX 0.323948 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36034.5 LOAD: AVG 0.299958 MAX 0.323948 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36034.5 LOAD: AVG 0.299958 MAX 0.315956 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36034.5 LDB: =============== DONE WITH MIGRATION ================ 36034.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46718500 -9.13705 93.3237 -57.2358 93.3237 -140.017 133.43 -57.2358 133.43 -332.089 GPRESSURE: 46718500 13.4878 128.785 -141.793 175.254 -147.831 152.385 -127.854 267.151 -282.892 PRESSAVG: 46718500 -12.8277 47.6107 -51.8824 47.6107 59.5946 52.5358 -51.8824 52.5358 -12.6527 GPRESSAVG: 46718500 -12.5571 45.7685 -51.1824 49.3144 61.0515 53.6525 -50.9473 54.3071 -12.2773 TIMING: 46718500 CPU: 36033.9, 0.00853231/step Wall: 36033.9, 0.00853231/step, 7.77744 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46718500 1901.8458 10419.8380 6865.5883 84.8760 -67871.9168 -576.1668 0.0000 0.0000 21796.8897 -27379.0459 308.0704 -49175.9356 -27219.9270 310.6423 -160.4145 -139.0783 312027.4865 11.3714 12.0724 PRESSURE: 46719000 209.737 357.939 -22.8626 357.939 393.635 -30.7174 -22.8626 -30.7174 121.279 GPRESSURE: 46719000 132.765 499.326 -105.588 247.637 528.347 -16.215 8.70353 -113.996 151.033 PRESSAVG: 46719000 9.39391 -20.0062 -50.5108 -20.0062 -1.07737 -69.0329 -50.5108 -69.0329 -55.5687 GPRESSAVG: 46719000 9.92516 -18.3688 -52.1834 -20.0529 -3.67225 -69.8688 -49.8398 -67.1752 -53.9538 TIMING: 46719000 CPU: 36038.1, 0.00842252/step Wall: 36038.1, 0.00842252/step, 7.67619 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46719000 1843.3357 10282.8861 6818.3751 79.9892 -67647.2766 -677.1463 0.0000 0.0000 21799.6108 -27500.2259 308.1089 -49299.8367 -27321.2344 309.5145 241.5505 270.7151 309784.0903 -15.7507 -15.9003 PRESSURE: 46719500 -391.662 -18.8233 -29.4791 -18.8233 158.621 144.115 -29.4791 144.115 -84.3378 GPRESSURE: 46719500 -325.851 -12.2102 -29.518 -135.754 261.219 146.677 92.1586 61.2679 -153.234 PRESSAVG: 46719500 -45.5914 -10.2874 -57.4644 -10.2874 36.3905 -73.6183 -57.4644 -73.6183 10.1452 GPRESSAVG: 46719500 -44.4449 -11.7604 -57.7196 -11.5981 37.4486 -73.0197 -57.0538 -74.479 8.87785 TIMING: 46719500 CPU: 36042.3, 0.00846111/step Wall: 36042.3, 0.00846111/step, 7.71018 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46719500 1868.2028 10336.8130 6859.9928 71.4184 -68007.2072 -428.9990 0.0000 0.0000 21876.9227 -27422.8566 309.2016 -49299.7793 -27251.9303 309.2469 -105.7929 -72.6221 311799.0476 0.3148 0.6272 LDB: ============= START OF LOAD BALANCING ============== 36047.7 LDB: ============== END OF LOAD BALANCING =============== 36047.7 LDB: =============== DONE WITH MIGRATION ================ 36047.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36048 LDB: Largest compute 2961 load 0.042624 is 14.2% of average load 0.300076 LDB: Average compute 0.010233 is 3.4% of average load 0.300076 LDB: TIME 36048 LOAD: AVG 0.300076 MAX 0.325876 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36048 LOAD: AVG 0.300076 MAX 0.325876 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36048 LOAD: AVG 0.300076 MAX 0.316409 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36048 LDB: =============== DONE WITH MIGRATION ================ 36048 Info: useSync: 1 useProxySync: 0 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 -264.47 -179.77 24.0557 -179.77 551.472 -389.478 24.0557 -389.478 975.947 GPRESSURE: 46720000 -122.011 -328.527 -57.5152 -186.087 510.988 -387.33 56.3753 -392.784 961.319 PRESSAVG: 46720000 27.4211 -38.8416 -22.3246 -38.8416 68.5688 58.0248 -22.3246 58.0248 5.81566 GPRESSAVG: 46720000 27.3366 -37.431 -24.4249 -39.7757 71.264 57.76 -22.4033 58.4301 7.25301 TIMING: 46720000 CPU: 36046.6, 0.00856079/step Wall: 36046.6, 0.00856079/step, 7.79983 hours remaining, 3875.238281 MB of memory 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 1849.0441 10309.5280 6854.7704 79.5362 -67944.0174 -496.3821 0.0000 0.0000 21958.7112 -27388.8096 310.3576 -49347.5208 -27219.2046 310.1235 420.9830 450.0989 310560.0060 33.9352 35.2845 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46720000 PRESSURE: 46720500 -507.513 129.305 432.088 129.305 1.32876 42.87 432.088 42.87 151.247 GPRESSURE: 46720500 -480.014 216.966 458.462 241.606 8.00985 54.9812 357.674 -63.7646 161.871 PRESSAVG: 46720500 10.2636 79.8283 13.5087 79.8283 3.86964 -64.1318 13.5087 -64.1318 -2.30986 GPRESSAVG: 46720500 11.1603 80.8052 13.4186 80.2742 2.75955 -62.7538 14.7011 -65.7855 -1.32266 TIMING: 46720500 CPU: 36050.8, 0.00843495/step Wall: 36050.8, 0.00843495/step, 7.68401 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46720500 1912.0336 10337.2697 6800.0581 85.0655 -67975.0709 -427.5940 0.0000 0.0000 21743.8385 -27524.3995 307.3206 -49268.2380 -27355.7084 309.8519 -118.3123 -103.3778 310881.4891 3.9411 4.1991 PRESSURE: 46721000 -174.608 7.54654 -27.1983 7.54654 -71.1048 -230.066 -27.1983 -230.066 -208.674 GPRESSURE: 46721000 48.3524 37.5482 -52.9504 -51.4916 -253.395 -71.4107 -214.303 -214.981 -210.656 PRESSAVG: 46721000 -44.5688 51.4889 -24.1378 51.4889 67.3865 -32.5946 -24.1378 -32.5946 23.3694 GPRESSAVG: 46721000 -43.9844 52.8873 -23.6214 48.9314 66.9727 -33.6863 -26.2617 -32.0515 24.233 TIMING: 46721000 CPU: 36055, 0.00842483/step Wall: 36055, 0.00842483/step, 7.67362 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46721000 1859.0831 10324.1847 6885.4318 95.4050 -67709.4088 -802.5174 0.0000 0.0000 21941.0647 -27406.7568 310.1082 -49347.8215 -27233.1660 309.2983 -151.4624 -138.5662 309706.4394 15.3957 15.7404 PRESSURE: 46721500 -727.076 -85.4183 -98.8253 -85.4183 -593.253 -300.921 -98.8253 -300.921 173.076 GPRESSURE: 46721500 -756.211 130.943 -58.2051 -360.584 -449.52 -448.797 -17.726 -258.042 62.0169 PRESSAVG: 46721500 -37.3364 -19.8724 7.67511 -19.8724 69.0417 -29.9031 7.67511 -29.9031 -20.285 GPRESSAVG: 46721500 -38.6119 -19.2957 7.5513 -19.07 69.1673 -30.4105 6.62654 -29.6786 -21.1436 TIMING: 46721500 CPU: 36059.2, 0.00842695/step Wall: 36059.2, 0.00842695/step, 7.67438 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46721500 1875.0091 10404.2756 6798.7331 85.5421 -67855.9358 -614.1770 0.0000 0.0000 21822.1014 -27484.4515 308.4268 -49306.5529 -27306.8584 308.2725 -382.4177 -381.2379 312402.9805 3.8068 3.1373 LDB: ============= START OF LOAD BALANCING ============== 36061.2 LDB: ============== END OF LOAD BALANCING =============== 36061.2 LDB: =============== DONE WITH MIGRATION ================ 36061.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36061.5 LDB: Largest compute 3191 load 0.040823 is 13.6% of average load 0.299155 LDB: Average compute 0.010211 is 3.4% of average load 0.299155 LDB: TIME 36061.5 LOAD: AVG 0.299155 MAX 0.317553 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36061.5 LOAD: AVG 0.299155 MAX 0.317553 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36061.5 LOAD: AVG 0.299155 MAX 0.315353 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36061.5 LDB: =============== DONE WITH MIGRATION ================ 36061.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46722000 274.257 306.146 391.283 306.146 -432.939 -632.926 391.283 -632.926 -431.116 GPRESSURE: 46722000 157.109 237.759 353.242 209.313 -374.7 -588.261 273.157 -598.353 -316.735 PRESSAVG: 46722000 -60.8339 31.3996 -33.0626 31.3996 57.3026 -32.5264 -33.0626 -32.5264 -20.7992 GPRESSAVG: 46722000 -63.5007 30.4968 -34.5705 32.2694 55.83 -31.1378 -31.2461 -32.6009 -22.2287 TIMING: 46722000 CPU: 36063.5, 0.00853224/step Wall: 36063.5, 0.00853224/step, 7.76908 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46722000 1852.7176 10327.1895 6795.6822 77.6313 -68008.5995 -489.3574 0.0000 0.0000 21750.7546 -27693.9818 307.4184 -49444.7363 -27511.0741 308.9839 -196.5993 -178.1088 311004.4199 -8.1101 -9.9665 PRESSURE: 46722500 39.9481 82.7443 -398.019 82.7443 144.616 -284.374 -398.019 -284.374 -308.678 GPRESSURE: 46722500 85.6618 168.733 -376.37 -21.9993 -14.5281 -171.971 -365.145 -258.981 -152.67 PRESSAVG: 46722500 40.7987 2.09484 -12.5179 2.09484 -31.5086 -1.70102 -12.5179 -1.70102 10.8578 GPRESSAVG: 46722500 41.8769 2.09153 -10.1391 3.709 -33.8658 -2.61548 -13.0335 -0.349223 10.0572 TIMING: 46722500 CPU: 36067.7, 0.00842465/step Wall: 36067.7, 0.00842465/step, 7.66994 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46722500 1838.9222 10275.1751 6825.9940 93.4512 -67777.8474 -743.4290 0.0000 0.0000 22028.4481 -27459.2858 311.3432 -49487.7339 -27290.7983 309.3649 -41.3713 -27.1789 310514.7736 6.7160 6.0228 PRESSURE: 46723000 -90.9148 -295.056 -51.1799 -295.056 -80.2434 -182.07 -51.1799 -182.07 -420.707 GPRESSURE: 46723000 -211.412 -184.227 -30.2784 -371.21 77.3854 -292.247 84.878 -326.485 -351.557 PRESSAVG: 46723000 18.8595 6.58637 -12.228 6.58637 -65.9959 -36.6571 -12.228 -36.6571 -21.3686 GPRESSAVG: 46723000 18.2241 6.5576 -12.561 6.06191 -66.5831 -37.2638 -10.8712 -35.6252 -20.2556 TIMING: 46723000 CPU: 36071.9, 0.00840447/step Wall: 36071.9, 0.00840447/step, 7.65041 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46723000 1930.0171 10349.9944 6885.5964 98.9771 -67649.8422 -683.4461 0.0000 0.0000 21843.1394 -27225.5640 308.7241 -49068.7034 -27055.1257 309.9504 -197.2886 -161.8612 311805.1448 -22.8350 -22.8715 LDB: ============= START OF LOAD BALANCING ============== 36074.7 LDB: ============== END OF LOAD BALANCING =============== 36074.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 36074.7 LDB: ============= START OF LOAD BALANCING ============== 36075.1 LDB: Largest compute 1414 load 0.039940 is 13.3% of average load 0.299712 LDB: Average compute 0.010242 is 3.4% of average load 0.299712 LDB: TIME 36075.1 LOAD: AVG 0.299712 MAX 0.325689 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36075.1 LOAD: AVG 0.299712 MAX 0.325689 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36075.1 LOAD: AVG 0.299712 MAX 0.316126 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36075.1 LDB: =============== DONE WITH MIGRATION ================ 36075.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46723500 100.857 101.595 -226.376 101.595 84.1936 -122.53 -226.376 -122.53 284.408 GPRESSURE: 46723500 156.577 -82.7443 -392.804 183.026 231.917 55.5505 -230.129 -235.418 108.669 PRESSAVG: 46723500 86.8486 -48.6868 30.7258 -48.6868 -47.6895 19.4982 30.7258 19.4982 -9.17648 GPRESSAVG: 46723500 88.2682 -49.7099 30.5736 -46.1215 -47.6599 20.5034 30.2757 18.5998 -9.50635 TIMING: 46723500 CPU: 36076.1, 0.00841737/step Wall: 36076.1, 0.00841737/step, 7.66098 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46723500 1855.7291 10326.3075 6818.8481 89.9336 -67703.7584 -630.9664 0.0000 0.0000 22037.5669 -27206.3396 311.4721 -49243.9065 -27036.1537 310.3624 156.4863 165.7209 309795.2827 9.9942 10.3673 PRESSURE: 46724000 -350.652 15.3976 -612.971 15.3976 257.183 157.537 -612.971 157.537 -125.736 GPRESSURE: 46724000 -315.402 203.874 -539.254 -237.966 310.942 293.834 -527.181 293.395 -135.708 PRESSAVG: 46724000 7.10967 50.977 -48.2161 50.977 2.62372 -37.993 -48.2161 -37.993 -28.7876 GPRESSAVG: 46724000 7.70868 54.0163 -48.0533 50.3941 3.29887 -36.9314 -47.4162 -37.0271 -29.172 TIMING: 46724000 CPU: 36080.3, 0.00842213/step Wall: 36080.3, 0.00842213/step, 7.66414 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46724000 1891.2767 10409.5764 6853.8207 78.9214 -67749.9032 -474.3868 0.0000 0.0000 21780.1764 -27210.5186 307.8342 -48990.6949 -27046.5025 310.0909 -73.0684 -46.7225 311367.9095 -6.3514 -6.0548 PRESSURE: 46724500 145.116 121.751 96.8713 121.751 326.774 -25.8756 96.8713 -25.8756 -238.378 GPRESSURE: 46724500 246.197 295.619 22.7494 82.6987 333.075 -220.173 3.34088 -125.859 -248.305 PRESSAVG: 46724500 22.8126 68.6216 -3.65445 68.6216 -38.391 -17.3206 -3.65445 -17.3206 -34.2543 GPRESSAVG: 46724500 22.4778 68.8408 -5.7784 66.417 -37.7756 -18.3944 -3.0283 -18.0453 -33.9239 TIMING: 46724500 CPU: 36084.6, 0.00848122/step Wall: 36084.6, 0.00848122/step, 7.71673 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46724500 1853.2854 10246.6742 6878.5778 79.6545 -67785.1250 -636.5668 0.0000 0.0000 21955.3524 -27408.1474 310.3101 -49363.4999 -27231.6876 309.7469 77.8372 110.3223 311258.9275 -16.6109 -16.4072 LDB: ============= START OF LOAD BALANCING ============== 36088.2 LDB: ============== END OF LOAD BALANCING =============== 36088.2 LDB: =============== DONE WITH MIGRATION ================ 36088.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36088.6 LDB: Largest compute 2939 load 0.041336 is 13.8% of average load 0.299641 LDB: Average compute 0.010216 is 3.4% of average load 0.299641 LDB: TIME 36088.6 LOAD: AVG 0.299641 MAX 0.323267 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36088.6 LOAD: AVG 0.299641 MAX 0.323267 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36088.6 LOAD: AVG 0.299641 MAX 0.31597 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36088.6 LDB: =============== DONE WITH MIGRATION ================ 36088.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46725000 WRITING COORDINATES TO RESTART FILE AT STEP 46725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46725000 -748.143 417.477 17.6826 417.477 -119.413 160.114 17.6826 160.114 -211.431 GPRESSURE: 46725000 -568.415 261.648 193.861 496.519 -177.263 109.95 -130.145 135.841 -231.343 PRESSAVG: 46725000 -64.7329 26.6119 -27.8362 26.6119 36.0454 12.8256 -27.8362 12.8256 -27.6128 GPRESSAVG: 46725000 -65.9499 28.999 -25.7673 27.7739 36.2685 14.0348 -28.8616 11.8662 -24.858 TIMING: 46725000 CPU: 36088.8, 0.00844096/step Wall: 36088.8, 0.00844096/step, 7.67893 hours remaining, 3875.238281 MB of memory 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 1898.7014 10363.5606 6854.3298 70.3127 -67603.1047 -791.2387 0.0000 0.0000 21941.6296 -27265.8093 310.1161 -49207.4389 -27103.8843 309.3838 -359.6624 -325.6739 311455.0594 -18.7668 -18.1798 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46725000 PRESSURE: 46725500 -164.921 49.7254 119.26 49.7254 -338.212 -120.954 119.26 -120.954 -882.551 GPRESSURE: 46725500 -102.686 128.514 159.836 67.4327 -391.273 -139.165 208.984 -207.413 -800.902 PRESSAVG: 46725500 1.32419 -0.230878 -8.16187 -0.230878 -32.3314 -12.2867 -8.16187 -12.2867 -10.2822 GPRESSAVG: 46725500 -0.59671 -2.13134 -9.67942 0.382996 -32.8809 -13.0684 -7.54564 -11.1326 -10.7039 TIMING: 46725500 CPU: 36093, 0.00842537/step Wall: 36093, 0.00842537/step, 7.66357 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46725500 1919.5610 10400.7975 6803.7760 98.0233 -67587.4224 -758.6999 0.0000 0.0000 21924.9585 -27199.0060 309.8805 -49123.9645 -27024.6818 309.9239 -461.8944 -431.6201 312895.5530 -13.7631 -14.7272 PRESSURE: 46726000 392.007 230.521 546.77 230.521 319.489 -278.862 546.77 -278.862 -152.382 GPRESSURE: 46726000 301.114 251.216 440.936 147.286 487.871 -69.3824 337.196 -283.633 -155.797 PRESSAVG: 46726000 -20.3336 72.4256 35.3694 72.4256 4.48137 -5.3956 35.3694 -5.3956 16.7212 GPRESSAVG: 46726000 -20.8055 73.0276 33.7251 72.156 5.41048 -4.96005 36.687 -6.22909 18.1609 TIMING: 46726000 CPU: 36097.2, 0.0084462/step Wall: 36097.2, 0.0084462/step, 7.68135 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46726000 1842.6988 10342.1708 6847.4968 78.5244 -67654.2512 -745.8866 0.0000 0.0000 21948.2837 -27340.9633 310.2102 -49289.2470 -27165.4903 309.8154 186.3713 211.0628 309929.7987 0.2897 0.9219 LDB: ============= START OF LOAD BALANCING ============== 36101.7 LDB: ============== END OF LOAD BALANCING =============== 36101.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 36101.7 LDB: ============= START OF LOAD BALANCING ============== 36102.1 LDB: Largest compute 3191 load 0.041897 is 14.0% of average load 0.299714 LDB: Average compute 0.010249 is 3.4% of average load 0.299714 LDB: TIME 36102.1 LOAD: AVG 0.299714 MAX 0.329693 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36102.1 LOAD: AVG 0.299714 MAX 0.329693 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36102.1 LOAD: AVG 0.299714 MAX 0.31564 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36102.1 LDB: =============== DONE WITH MIGRATION ================ 36102.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46726500 -111.428 110.176 -199.166 110.176 46.9924 301.434 -199.166 301.434 25.4142 GPRESSURE: 46726500 -99.1717 65.2943 -164.634 26.4409 22.6634 130.489 -123.314 379.251 86.8766 PRESSAVG: 46726500 49.2586 50.8882 -55.4847 50.8882 -48.7273 12.777 -55.4847 12.777 11.7634 GPRESSAVG: 46726500 49.3727 46.6804 -54.7221 53.1485 -48.2552 13.8144 -53.9273 12.6067 10.664 TIMING: 46726500 CPU: 36101.5, 0.00847958/step Wall: 36101.5, 0.00847958/step, 7.71053 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46726500 1851.0039 10382.5180 6828.0038 95.8823 -67928.6648 -533.0002 0.0000 0.0000 21910.3163 -27393.9408 309.6736 -49304.2571 -27225.7205 309.0006 -13.0070 3.4561 310887.9409 4.0982 3.9272 PRESSURE: 46727000 -615.268 486.102 -292.792 486.102 126.038 5.10525 -292.792 5.10525 396.443 GPRESSURE: 46727000 -362.449 510.832 -203.281 385.374 -67.9688 56.3464 -266.165 -64.0384 438.215 PRESSAVG: 46727000 13.2901 78.7857 36.1185 78.7857 -6.82552 80.3137 36.1185 80.3137 -12.0433 GPRESSAVG: 46727000 12.8861 79.3005 37.4446 77.8947 -9.84394 78.2911 32.7367 80.9994 -11.9553 TIMING: 46727000 CPU: 36105.7, 0.00846608/step Wall: 36105.7, 0.00846608/step, 7.69708 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46727000 1834.2989 10344.9154 6837.9056 88.9679 -67436.8221 -867.9317 0.0000 0.0000 21905.4754 -27293.1906 309.6052 -49198.6660 -27109.5694 310.4660 -30.9289 2.5994 309932.8355 -1.8595 -2.9711 PRESSURE: 46727500 -25.0848 133.225 -78.9803 133.225 -66.2147 -120.774 -78.9803 -120.774 160.973 GPRESSURE: 46727500 -138.278 132.904 -132.714 282.845 -25.0007 22.8087 -9.94079 -186.477 288.743 PRESSAVG: 46727500 -33.3638 125.364 12.4539 125.364 52.9269 104.044 12.4539 104.044 7.1563 GPRESSAVG: 46727500 -35.5085 127.809 13.9087 125.466 53.2881 105.165 14.0453 104.49 6.0045 TIMING: 46727500 CPU: 36109.9, 0.00844892/step Wall: 36109.9, 0.00844892/step, 7.6803 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46727500 1841.7740 10289.5899 6853.4711 82.0575 -67977.2151 -512.7073 0.0000 0.0000 21758.1269 -27664.9029 307.5226 -49423.0298 -27500.0900 309.3828 23.2244 41.8214 311586.8785 8.9065 7.9280 LDB: ============= START OF LOAD BALANCING ============== 36115.3 LDB: ============== END OF LOAD BALANCING =============== 36115.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 36115.3 LDB: ============= START OF LOAD BALANCING ============== 36115.6 LDB: Largest compute 1378 load 0.041644 is 13.8% of average load 0.300945 LDB: Average compute 0.010270 is 3.4% of average load 0.300945 LDB: TIME 36115.6 LOAD: AVG 0.300945 MAX 0.327755 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36115.6 LOAD: AVG 0.300945 MAX 0.327755 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36115.6 LOAD: AVG 0.300945 MAX 0.317465 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36115.6 LDB: =============== DONE WITH MIGRATION ================ 36115.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46728000 511.503 -48.4667 -143.144 -48.4667 -50.6552 339.45 -143.144 339.45 -547.284 GPRESSURE: 46728000 472.257 -210.22 -223.657 144.613 -133.225 226.552 -27.3336 248.062 -383.183 PRESSAVG: 46728000 45.5134 56.8402 26.6586 56.8402 -32.1889 34.9649 26.6586 34.9649 -1.05954 GPRESSAVG: 46728000 44.5231 57.6141 28.2938 58.4726 -33.1828 34.6053 27.1647 34.344 0.820373 TIMING: 46728000 CPU: 36114.2, 0.00847062/step Wall: 36114.2, 0.00847062/step, 7.69885 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46728000 1826.4457 10450.7887 6903.5745 71.3606 -67818.2082 -619.1550 0.0000 0.0000 21702.3893 -27482.8044 306.7348 -49185.1937 -27322.5151 308.5980 -28.8120 -14.7168 311061.2395 4.0883 4.0536 PRESSURE: 46728500 -728.089 176.743 125.142 176.743 -573.975 256.318 125.142 256.318 -73.0108 GPRESSURE: 46728500 -650.312 150.75 90.9368 180.376 -549.749 371.878 354.409 396.131 -87.1728 PRESSAVG: 46728500 11.4685 42.1936 -21.748 42.1936 34.3985 19.3151 -21.748 19.3151 24.4111 GPRESSAVG: 46728500 10.8087 40.9559 -22.2759 42.0502 34.8024 19.2351 -20.205 19.6753 25.2454 TIMING: 46728500 CPU: 36118.4, 0.00840329/step Wall: 36118.4, 0.00840329/step, 7.63649 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46728500 1909.4880 10203.3690 6819.5205 80.4313 -67654.5376 -754.6254 0.0000 0.0000 21579.1502 -27817.2041 304.9930 -49396.3543 -27645.1601 308.0251 -458.3581 -429.0778 311501.6166 23.4260 23.6189 PRESSURE: 46729000 -635.569 -27.0401 34.7774 -27.0401 -591.914 -100.496 34.7774 -100.496 -686.497 GPRESSURE: 46729000 -519.571 -340.077 127.96 131.27 -587.164 -126.637 -49.9453 -109.285 -749.596 PRESSAVG: 46729000 20.26 32.4875 -43.9589 32.4875 46.0675 16.9376 -43.9589 16.9376 0.0113797 GPRESSAVG: 46729000 19.3962 34.1133 -42.6349 32.303 46.4824 15.7547 -45.2323 17.8477 -0.57171 TIMING: 46729000 CPU: 36122.6, 0.00845645/step Wall: 36122.6, 0.00845646/step, 7.68363 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46729000 1876.8013 10331.9571 6860.8613 78.3777 -67780.0393 -694.2916 0.0000 0.0000 21822.2895 -27504.0441 308.4294 -49326.3336 -27339.1021 308.4007 -637.9936 -618.7769 311182.2580 22.1130 21.7690 PRESSURE: 46729500 102.33 -354.523 -72.3285 -354.523 -393.359 -21.406 -72.3285 -21.406 406.638 GPRESSURE: 46729500 104.873 -256.421 -69.0027 -254.032 -216.686 -162.423 -121.135 20.5529 269.496 PRESSAVG: 46729500 -16.9829 80.9457 -33.817 80.9457 6.53421 -41.8243 -33.817 -41.8243 -10.3232 GPRESSAVG: 46729500 -16.4277 79.5851 -33.4892 80.9059 6.06157 -40.1941 -31.8315 -42.725 -10.5333 TIMING: 46729500 CPU: 36126.8, 0.00845951/step Wall: 36126.8, 0.00845951/step, 7.68523 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46729500 1847.3408 10399.8100 6913.7226 76.8305 -67775.6400 -615.6986 0.0000 0.0000 21784.8374 -27368.7972 307.9001 -49153.6347 -27193.1698 310.0516 38.5363 52.5613 311737.4584 -6.9240 -6.9665 LDB: ============= START OF LOAD BALANCING ============== 36128.8 LDB: ============== END OF LOAD BALANCING =============== 36128.8 LDB: =============== DONE WITH MIGRATION ================ 36128.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36129.1 LDB: Largest compute 1414 load 0.040392 is 13.4% of average load 0.300457 LDB: Average compute 0.010239 is 3.4% of average load 0.300457 LDB: TIME 36129.1 LOAD: AVG 0.300457 MAX 0.332436 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36129.1 LOAD: AVG 0.300457 MAX 0.332436 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36129.1 LOAD: AVG 0.300457 MAX 0.31698 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36129.1 LDB: =============== DONE WITH MIGRATION ================ 36129.1 Info: useSync: 1 useProxySync: 0 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 36.9884 63.3129 -109.309 63.3129 56.3666 406.658 -109.309 406.658 -255.276 GPRESSURE: 46730000 -94.442 98.4529 -94.3624 3.77869 85.9319 330.264 -340.77 457.398 -177.694 PRESSAVG: 46730000 7.23244 45.4153 -71.7966 45.4153 29.1504 79.6658 -71.7966 79.6658 0.712646 GPRESSAVG: 46730000 9.22381 43.5808 -70.8665 45.6342 28.2111 80.6518 -73.3806 78.9562 -0.0435994 TIMING: 46730000 CPU: 36131.1, 0.00849546/step Wall: 36131.1, 0.00849546/step, 7.71671 hours remaining, 3875.238281 MB of memory 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 1941.7806 10467.4694 6831.8357 86.0718 -68013.8574 -442.6911 0.0000 0.0000 21834.1104 -27295.2804 308.5965 -49129.3908 -27134.5084 310.3240 -53.9737 -62.0680 311767.7244 12.3652 12.4638 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46730000 PRESSURE: 46730500 360.965 6.47965 -73.8937 6.47965 187.309 -34.155 -73.8937 -34.155 -131.341 GPRESSURE: 46730500 221.937 -47.4047 -120.878 119.618 270.136 -4.59832 22.1653 -206.569 -6.89125 PRESSAVG: 46730500 -10.9839 54.0046 -24.5453 54.0046 -11.8346 -32.3223 -24.5453 -32.3223 6.27405 GPRESSAVG: 46730500 -9.71726 56.2498 -25.5177 51.6771 -11.3119 -33.2159 -25.438 -31.6193 7.19342 TIMING: 46730500 CPU: 36135.3, 0.00841059/step Wall: 36135.3, 0.00841059/step, 7.63845 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46730500 1854.1511 10415.5365 6765.4140 77.6004 -67794.1617 -571.5596 0.0000 0.0000 21994.6538 -27258.3656 310.8656 -49253.0193 -27084.0778 310.2881 138.9775 161.7272 312312.1173 -5.5148 -4.6119 PRESSURE: 46731000 42.8166 525.729 -64.2039 525.729 -355.702 337.354 -64.2039 337.354 543.941 GPRESSURE: 46731000 96.2691 422.058 -148.658 351.457 -333.699 360.718 -161.326 469.66 646.575 PRESSAVG: 46731000 22.4341 61.0199 2.69686 61.0199 -45.7933 -26.4106 2.69686 -26.4106 -23.734 GPRESSAVG: 46731000 21.7675 60.8255 4.53829 62.0773 -45.5686 -26.3255 3.42303 -25.293 -24.0052 TIMING: 46731000 CPU: 36139.5, 0.00841484/step Wall: 36139.5, 0.00841484/step, 7.64114 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46731000 1902.0222 10294.9821 6832.8567 82.6739 -67739.9361 -507.2601 0.0000 0.0000 21821.0438 -27313.6177 308.4118 -49134.6614 -27139.6544 309.5440 77.0184 136.3816 312870.8166 -15.6978 -15.9354 LDB: ============= START OF LOAD BALANCING ============== 36142.3 LDB: ============== END OF LOAD BALANCING =============== 36142.3 LDB: =============== DONE WITH MIGRATION ================ 36142.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36142.6 LDB: Largest compute 3237 load 0.042172 is 14.0% of average load 0.300616 LDB: Average compute 0.010211 is 3.4% of average load 0.300616 LDB: TIME 36142.6 LOAD: AVG 0.300616 MAX 0.320043 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36142.6 LOAD: AVG 0.300616 MAX 0.320043 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36142.6 LOAD: AVG 0.300616 MAX 0.31706 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36142.6 LDB: =============== DONE WITH MIGRATION ================ 36142.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46731500 -447.828 57.2115 245.197 57.2115 -1015.87 -5.47095 245.197 -5.47095 330.698 GPRESSURE: 46731500 -261.867 49.1448 233.442 64.6677 -910.618 -1.79987 154.394 66.48 97.9409 PRESSAVG: 46731500 -55.0989 41.4877 59.6182 41.4877 2.0259 82.0498 59.6182 82.0498 6.21363 GPRESSAVG: 46731500 -53.4449 42.4066 59.1904 39.6759 -0.209649 80.5771 58.4063 80.3935 6.04318 TIMING: 46731500 CPU: 36143.7, 0.00847607/step Wall: 36143.7, 0.00847607/step, 7.69556 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46731500 1845.3854 10275.1184 6815.3745 93.8322 -67529.5436 -729.2168 0.0000 0.0000 21860.0940 -27368.9559 308.9637 -49229.0499 -27189.5713 310.1167 -377.6658 -358.1815 312462.9920 -15.6198 -15.8705 PRESSURE: 46732000 81.6505 -11.2619 -240.135 -11.2619 -282.07 514.509 -240.135 514.509 -311.253 GPRESSURE: 46732000 -139.046 -77.0677 109.169 4.62492 -195.304 506.799 -63.0431 604.674 -99.5478 PRESSAVG: 46732000 -67.7025 32.2265 -26.2668 32.2265 -18.1613 83.4901 -26.2668 83.4901 -13.6802 GPRESSAVG: 46732000 -69.7883 33.0602 -27.0475 30.524 -16.6554 83.8983 -26.7826 82.8569 -14.513 TIMING: 46732000 CPU: 36148, 0.00850401/step Wall: 36148, 0.00850401/step, 7.71975 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46732000 1927.4037 10445.1474 6899.8296 85.9296 -67640.0888 -756.0206 0.0000 0.0000 22058.9474 -26978.8517 311.7743 -49037.7991 -26805.3876 310.5063 -170.5576 -144.6325 310951.5303 -33.1813 -33.6522 PRESSURE: 46732500 26.1018 576.122 42.9408 576.122 388.833 558.832 42.9408 558.832 311.031 GPRESSURE: 46732500 172.671 494.582 138.021 416.915 336.384 636.708 -176.446 133.395 300.205 PRESSAVG: 46732500 -31.8553 21.4113 57.437 21.4113 31.1831 -19.6597 57.437 -19.6597 25.1212 GPRESSAVG: 46732500 -32.699 20.1532 58.4635 22.7596 32.0139 -19.0729 57.7012 -20.5809 26.8866 TIMING: 46732500 CPU: 36152.2, 0.00848165/step Wall: 36152.2, 0.00848165/step, 7.69828 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46732500 1814.2151 10494.4447 6815.5439 78.6871 -67873.7804 -524.9091 0.0000 0.0000 21891.9577 -27303.8409 309.4141 -49195.7985 -27127.0311 311.4699 241.9886 269.7536 310645.1491 8.1497 8.7338 LDB: ============= START OF LOAD BALANCING ============== 36155.9 LDB: ============== END OF LOAD BALANCING =============== 36155.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 36155.9 LDB: ============= START OF LOAD BALANCING ============== 36156.2 LDB: Largest compute 140 load 0.040872 is 13.6% of average load 0.300194 LDB: Average compute 0.010236 is 3.4% of average load 0.300194 LDB: TIME 36156.2 LOAD: AVG 0.300194 MAX 0.329687 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36156.2 LOAD: AVG 0.300194 MAX 0.329687 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36156.2 LOAD: AVG 0.300194 MAX 0.316543 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36156.2 LDB: =============== DONE WITH MIGRATION ================ 36156.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46733000 -104.306 51.3405 546.049 51.3405 56.7548 -288.425 546.049 -288.425 -208.309 GPRESSURE: 46733000 -170.474 59.864 557.173 -41.2452 268.876 -294.964 444.904 -205.345 -257.325 PRESSAVG: 46733000 35.6073 63.5779 91.1648 63.5779 -29.2655 50.5449 91.1648 50.5449 -1.9203 GPRESSAVG: 46733000 34.7315 65.5073 91.746 63.0083 -29.2462 47.3298 91.4267 52.3857 -2.2352 TIMING: 46733000 CPU: 36156.5, 0.00852729/step Wall: 36156.5, 0.00852729/step, 7.73851 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46733000 1854.8456 10254.8079 6862.6143 100.8022 -68046.9544 -531.9809 0.0000 0.0000 22032.1738 -27473.6915 311.3959 -49505.8652 -27294.3898 309.8011 -85.2869 -52.9748 309489.6180 1.4738 1.0834 PRESSURE: 46733500 -75.3 46.1564 47.1082 46.1564 -253.13 285.008 47.1082 285.008 65.8291 GPRESSURE: 46733500 -145.235 101.891 117.989 31.8298 -55.149 126.461 -69.9374 -2.20835 30.7808 PRESSAVG: 46733500 -7.50303 61.3101 92.6044 61.3101 16.0641 17.1535 92.6044 17.1535 -7.36544 GPRESSAVG: 46733500 -7.60057 61.4234 91.5577 59.9899 15.8979 17.4462 92.0829 16.9885 -8.18566 TIMING: 46733500 CPU: 36160.7, 0.00845165/step Wall: 36160.7, 0.00845165/step, 7.6687 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46733500 1891.4058 10412.5670 6856.9411 92.1578 -67901.6869 -610.6500 0.0000 0.0000 21791.5534 -27467.7118 307.9950 -49259.2652 -27299.1315 309.3841 -87.5336 -56.5344 310586.8685 0.3985 0.0372 PRESSURE: 46734000 331.801 336.675 -46.1804 336.675 196.295 -402.675 -46.1804 -402.675 341.609 GPRESSURE: 46734000 225.047 190.416 -17.8033 324.458 291.525 -429.941 25.4583 -252.639 377.888 PRESSAVG: 46734000 -12.1382 55.4848 5.86199 55.4848 17.5453 -90.3167 5.86199 -90.3167 -27.7258 GPRESSAVG: 46734000 -11.9759 52.5543 5.16992 56.5894 16.8075 -87.7614 6.66899 -92.1981 -27.7306 TIMING: 46734000 CPU: 36164.9, 0.00841841/step Wall: 36164.9, 0.00841841/step, 7.63737 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46734000 1859.5858 10375.7666 6850.3637 76.5269 -67917.6279 -508.5540 0.0000 0.0000 22051.9956 -27211.9432 311.6760 -49263.9389 -27042.6616 310.2947 289.9015 298.1535 310222.5795 -7.4395 -7.6330 LDB: ============= START OF LOAD BALANCING ============== 36169.4 LDB: ============== END OF LOAD BALANCING =============== 36169.4 LDB: =============== DONE WITH MIGRATION ================ 36169.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36169.7 LDB: Largest compute 1392 load 0.041100 is 13.7% of average load 0.300100 LDB: Average compute 0.010254 is 3.4% of average load 0.300100 LDB: TIME 36169.7 LOAD: AVG 0.3001 MAX 0.328858 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36169.7 LOAD: AVG 0.3001 MAX 0.328858 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36169.7 LOAD: AVG 0.3001 MAX 0.316272 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36169.7 LDB: =============== DONE WITH MIGRATION ================ 36169.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46734500 -15.47 -0.262337 351.92 -0.262337 -396.911 -26.2349 351.92 -26.2349 -92.5745 GPRESSURE: 46734500 -20.2266 -267.781 330.826 -163.63 -425.8 101.919 405.211 -210.414 -41.401 PRESSAVG: 46734500 -32.9057 20.3519 76.0672 20.3519 -28.8893 -11.6968 76.0672 -11.6968 -12.5273 GPRESSAVG: 46734500 -32.3744 20.6152 75.8207 19.3516 -26.5528 -10.1518 73.0672 -13.6423 -13.0673 TIMING: 46734500 CPU: 36169.1, 0.0084423/step Wall: 36169.1, 0.0084423/step, 7.65787 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46734500 1880.0378 10370.0967 6836.9439 85.7813 -67847.6336 -527.4401 0.0000 0.0000 21903.4967 -27298.7173 309.5772 -49202.2140 -27129.5875 311.1107 -168.3184 -162.4758 312401.6522 -24.7741 -23.9982 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 257.59 -59.5966 -289.459 -59.5966 59.5437 -67.8394 -289.459 -67.8394 -68.0555 GPRESSURE: 46735000 173.279 -88.0301 -407.045 -108.131 231.798 65.4149 -266.856 -115.956 -125.304 PRESSAVG: 46735000 7.0025 38.2542 -39.4368 38.2542 -32.3201 -26.5875 -39.4368 -26.5875 -10.9808 GPRESSAVG: 46735000 7.11184 37.6285 -40.4981 38.6615 -32.5646 -25.6981 -41.4071 -27.0099 -11.4758 TIMING: 46735000 CPU: 36173.4, 0.00847646/step Wall: 36173.4, 0.00847646/step, 7.68768 hours remaining, 3875.238281 MB of memory 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 1893.7871 10288.0249 6834.8736 79.3829 -68076.7134 -392.3288 0.0000 0.0000 21971.6607 -27401.3129 310.5406 -49372.9736 -27236.9431 309.7290 83.0260 93.2580 311671.8325 -12.0995 -12.3095 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46735000 PRESSURE: 46735500 -473.544 -328.223 212.15 -328.223 -36.0112 -445.827 212.15 -445.827 17.4043 GPRESSURE: 46735500 -335.032 -550.894 326.294 -345.581 37.7077 -366.446 237.278 -425.991 -113.283 PRESSAVG: 46735500 5.91835 56.1687 -8.23453 56.1687 27.7278 -30.3335 -8.23453 -30.3335 14.0618 GPRESSAVG: 46735500 5.85459 55.1173 -7.48359 57.2505 27.5024 -29.8458 -8.18019 -29.7299 13.1624 TIMING: 46735500 CPU: 36177.6, 0.00849433/step Wall: 36177.6, 0.00849433/step, 7.70271 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46735500 1838.2588 10452.2922 6896.8440 85.7851 -67874.2371 -631.2760 0.0000 0.0000 22108.4378 -27123.8951 312.4738 -49232.3329 -26956.3285 310.3864 -164.0504 -136.8690 311608.5426 15.9027 15.5065 LDB: ============= START OF LOAD BALANCING ============== 36183 LDB: ============== END OF LOAD BALANCING =============== 36183 LDB: =============== DONE WITH MIGRATION ================ 36183 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36183.3 LDB: Largest compute 98 load 0.041827 is 13.9% of average load 0.300103 LDB: Average compute 0.010220 is 3.4% of average load 0.300103 LDB: TIME 36183.3 LOAD: AVG 0.300103 MAX 0.324771 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36183.3 LOAD: AVG 0.300103 MAX 0.324771 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36183.3 LOAD: AVG 0.300103 MAX 0.316402 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36183.3 LDB: =============== DONE WITH MIGRATION ================ 36183.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46736000 587.923 176.953 -324.206 176.953 14.2282 -19.8986 -324.206 -19.8986 -385.244 GPRESSURE: 46736000 537.403 246.757 -283.998 281.945 88.8023 -131.519 -394.339 100.015 -332.326 PRESSAVG: 46736000 38.6098 -26.6598 -22.8451 -26.6598 -29.0827 37.6205 -22.8451 37.6205 -16.2367 GPRESSAVG: 46736000 39.2652 -25.3131 -24.6723 -27.466 -31.2629 38.5578 -22.9959 36.6652 -15.8444 TIMING: 46736000 CPU: 36181.9, 0.00852951/step Wall: 36181.9, 0.00852951/step, 7.73342 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46736000 1877.0050 10357.7850 6875.8970 88.9399 -67826.7343 -555.0261 0.0000 0.0000 22006.9283 -27175.2050 311.0391 -49182.1334 -27001.3527 311.0688 72.3021 97.9597 310586.0675 -2.2366 -2.6140 PRESSURE: 46736500 100.968 -118.085 245.831 -118.085 -352.889 -106.105 245.831 -106.105 192.684 GPRESSURE: 46736500 184.132 -350.637 265.119 -125.38 -354.883 -47.8601 162.053 -0.0745187 199.452 PRESSAVG: 46736500 17.8616 -57.3687 -10.0133 -57.3687 -48.8041 -0.476014 -10.0133 -0.476014 3.11213 GPRESSAVG: 46736500 19.3945 -58.5679 -9.20729 -57.0072 -47.6845 -0.267716 -11.193 2.75751 4.18444 TIMING: 46736500 CPU: 36186.1, 0.00838458/step Wall: 36186.1, 0.00838459/step, 7.60086 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46736500 1857.1160 10194.7728 6871.2976 77.2772 -68036.5088 -509.9045 0.0000 0.0000 21876.0519 -27669.8977 309.1893 -49545.9496 -27489.8023 309.5199 -19.7457 9.5670 310797.9371 -9.2768 -8.0352 PRESSURE: 46737000 618.64 -24.86 282.758 -24.86 194.107 -295.039 282.758 -295.039 45.2907 GPRESSURE: 46737000 601.025 -56.5782 164.663 -27.5364 237.163 -288.273 269.716 -300.665 111.521 PRESSAVG: 46737000 -45.8531 44.1175 -49.0314 44.1175 12.514 39.8735 -49.0314 39.8735 20.3766 GPRESSAVG: 46737000 -45.7521 45.5159 -49.0848 43.6087 11.9384 40.2732 -48.2563 41.0343 20.5458 TIMING: 46737000 CPU: 36190.3, 0.00843259/step Wall: 36190.3, 0.00843259/step, 7.64321 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46737000 1870.1243 10284.4822 6804.7147 84.1320 -68213.3213 -352.6328 0.0000 0.0000 21813.4233 -27709.0777 308.3041 -49522.5010 -27545.8281 307.7939 286.0127 316.5696 311432.1782 -4.3208 -4.4226 PRESSURE: 46737500 185.661 45.0196 -123.637 45.0196 110.544 23.7016 -123.637 23.7016 -290.073 GPRESSURE: 46737500 175.061 -2.78422 -198.916 -155.924 138.059 21.1409 127.703 -83.2153 -257.261 PRESSAVG: 46737500 41.1016 45.5325 -44.6441 45.5325 44.315 -53.1671 -44.6441 -53.1671 -9.97062 GPRESSAVG: 46737500 41.5745 45.608 -42.1178 44.5261 45.3411 -54.2323 -42.7707 -51.1592 -9.09633 TIMING: 46737500 CPU: 36194.5, 0.00843038/step Wall: 36194.5, 0.00843037/step, 7.64003 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46737500 1895.9319 10337.6842 6886.1267 84.8207 -67975.2378 -554.6392 0.0000 0.0000 21848.1859 -27477.1275 308.7954 -49325.3134 -27302.7692 309.0919 2.0439 18.6198 309529.7918 25.1487 25.9398 LDB: ============= START OF LOAD BALANCING ============== 36196.5 LDB: ============== END OF LOAD BALANCING =============== 36196.5 LDB: =============== DONE WITH MIGRATION ================ 36196.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36196.8 LDB: Largest compute 2961 load 0.040705 is 13.5% of average load 0.300640 LDB: Average compute 0.010288 is 3.4% of average load 0.300640 LDB: TIME 36196.8 LOAD: AVG 0.30064 MAX 0.323007 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36196.8 LOAD: AVG 0.30064 MAX 0.323007 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36196.8 LOAD: AVG 0.30064 MAX 0.317171 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36196.8 LDB: =============== DONE WITH MIGRATION ================ 36196.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46738000 -135.359 197.738 101.955 197.738 326.3 -79.9241 101.955 -79.9241 272.928 GPRESSURE: 46738000 -148.472 191.741 180.965 53.712 304.446 23.6553 84.7434 -140.111 397.276 PRESSAVG: 46738000 -3.02289 -45.129 -45.3913 -45.129 1.98973 -27.4395 -45.3913 -27.4395 6.9212 GPRESSAVG: 46738000 -4.01221 -51.5393 -45.1673 -45.4507 4.7615 -26.33 -45.3089 -28.714 8.05928 TIMING: 46738000 CPU: 36198.8, 0.00849198/step Wall: 36198.8, 0.00849199/step, 7.69468 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46738000 1803.8215 10443.9706 6820.1442 76.4956 -67791.4075 -647.0204 0.0000 0.0000 21962.1276 -27331.8684 310.4059 -49293.9959 -27150.5252 309.9085 154.6231 184.4169 309924.5993 1.9627 2.9362 PRESSURE: 46738500 -60.523 -1.05107 -111.939 -1.05107 517.791 329.713 -111.939 329.713 -380.781 GPRESSURE: 46738500 76.5157 -172.626 -61.7044 108.769 469.581 343.857 89.119 397.834 -412.436 PRESSAVG: 46738500 -9.0726 34.7428 -26.295 34.7428 -24.5889 11.1502 -26.295 11.1502 19.6346 GPRESSAVG: 46738500 -6.49334 36.15 -25.6305 34.4517 -26.2314 9.5718 -27.4377 12.6763 19.5532 TIMING: 46738500 CPU: 36203, 0.00844056/step Wall: 36203, 0.00844056/step, 7.64691 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46738500 1863.3054 10392.5869 6848.0225 80.6013 -67904.2391 -554.3528 0.0000 0.0000 21924.2542 -27349.8216 309.8706 -49274.0758 -27174.3235 310.1986 25.4956 44.5534 310395.8881 -4.6757 -4.3905 PRESSURE: 46739000 166.636 -163.778 167.595 -163.778 -228.087 -198.815 167.595 -198.815 -234.843 GPRESSURE: 46739000 126.213 -118.088 89.7252 -70.8073 -200.172 -40.6537 76.2699 -146.964 -83.6541 PRESSAVG: 46739000 48.7806 -29.891 -11.7601 -29.891 -80.9543 -47.1411 -11.7601 -47.1411 1.23327 GPRESSAVG: 46739000 48.3102 -29.3823 -13.199 -30.768 -81.0712 -48.7185 -11.5218 -48.8174 1.26043 TIMING: 46739000 CPU: 36207.2, 0.00845385/step Wall: 36207.2, 0.00845385/step, 7.65778 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46739000 1848.1153 10421.4599 6855.4896 94.0975 -67649.2687 -743.5618 0.0000 0.0000 21903.6398 -27270.0284 309.5792 -49173.6682 -27103.2191 310.3344 -98.7646 -52.5377 309847.5343 -10.3135 -10.5002 LDB: ============= START OF LOAD BALANCING ============== 36210 LDB: ============== END OF LOAD BALANCING =============== 36210 LDB: =============== DONE WITH MIGRATION ================ 36210 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36210.4 LDB: Largest compute 145 load 0.041517 is 13.8% of average load 0.300997 LDB: Average compute 0.010290 is 3.4% of average load 0.300997 LDB: TIME 36210.4 LOAD: AVG 0.300997 MAX 0.326798 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36210.4 LOAD: AVG 0.300997 MAX 0.326798 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36210.4 LOAD: AVG 0.300997 MAX 0.316584 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36210.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 36210.4 PRESSURE: 46739500 45.185 -54.9087 51.2643 -54.9087 -19.8891 93.6122 51.2643 93.6122 679.787 GPRESSURE: 46739500 -48.6848 -100.117 -25.7831 -174.828 122.964 11.7097 147.225 -25.9142 663.809 PRESSAVG: 46739500 72.0298 3.85723 -28.4044 3.85723 -24.4488 4.37626 -28.4044 4.37626 -12.7902 GPRESSAVG: 46739500 74.0409 2.94094 -27.5917 4.97786 -24.2746 4.35473 -29.6924 2.26547 -12.0024 TIMING: 46739500 CPU: 36211.4, 0.0084675/step Wall: 36211.4, 0.0084675/step, 7.66897 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46739500 1847.4754 10340.6328 6799.7497 90.4524 -67578.1106 -732.2124 0.0000 0.0000 21947.1266 -27284.8862 310.1938 -49232.0127 -27120.7961 311.2551 235.0275 246.0293 310759.1291 11.5969 12.5880 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 155.498 346.876 60.5712 346.876 81.0105 -83.9066 60.5712 -83.9066 514.525 GPRESSURE: 46740000 201.511 316.998 62.5597 295.008 -65.6077 82.3193 -73.084 -250.873 580.015 PRESSAVG: 46740000 45.9315 47.5382 -81.3112 47.5382 -32.6759 49.8318 -81.3112 49.8318 -19.5561 GPRESSAVG: 46740000 44.5126 51.7808 -81.5312 43.9753 -30.5007 48.5212 -80.623 49.2744 -19.4666 TIMING: 46740000 CPU: 36215.7, 0.00852027/step Wall: 36215.7, 0.00852027/step, 7.71558 hours remaining, 3875.238281 MB of memory 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 1878.5770 10255.4473 6844.5380 80.8070 -67505.0329 -813.1269 0.0000 0.0000 21912.7199 -27346.0705 309.7075 -49258.7905 -27168.1962 309.7209 250.3447 238.6395 311051.5220 -2.1001 -1.8182 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46740000 PRESSURE: 46740500 232.392 -39.6832 -95.7398 -39.6832 436.775 17.6059 -95.7398 17.6059 -217.371 GPRESSURE: 46740500 262.936 90.1388 -206.325 -36.9728 490.033 -114.464 -137.439 -59.332 -211.073 PRESSAVG: 46740500 13.9435 56.4287 -23.2852 56.4287 -57.1494 -33.9876 -23.2852 -33.9876 10.8889 GPRESSAVG: 46740500 14.2644 54.0254 -22.6596 55.8432 -57.1959 -34.9344 -21.7953 -34.2051 10.4025 TIMING: 46740500 CPU: 36219.9, 0.00850542/step Wall: 36219.9, 0.00850542/step, 7.70095 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46740500 1871.6252 10388.3543 6859.4272 85.2606 -67848.2027 -708.9149 0.0000 0.0000 21847.9835 -27504.4668 308.7926 -49352.4503 -27329.2226 310.2726 150.5986 180.6319 309864.9105 -10.7723 -10.8430 LDB: ============= START OF LOAD BALANCING ============== 36223.6 LDB: ============== END OF LOAD BALANCING =============== 36223.6 LDB: =============== DONE WITH MIGRATION ================ 36223.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36223.9 LDB: Largest compute 145 load 0.041358 is 13.8% of average load 0.300340 LDB: Average compute 0.010257 is 3.4% of average load 0.300340 LDB: TIME 36224 LOAD: AVG 0.30034 MAX 0.331906 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36224 LOAD: AVG 0.30034 MAX 0.331906 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36224 LOAD: AVG 0.30034 MAX 0.316792 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36224 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 36224 PRESSURE: 46741000 -383.41 -72.0041 238.646 -72.0041 -330.63 -33.3684 238.646 -33.3684 -775.713 GPRESSURE: 46741000 -408.948 -12.0062 375.667 122.332 -358.488 125.904 72.1392 116.855 -697.562 PRESSAVG: 46741000 -1.40043 76.3015 12.94 76.3015 -19.5654 -11.6028 12.94 -11.6028 10.3307 GPRESSAVG: 46741000 -1.27546 74.3497 14.2782 77.619 -19.7249 -11.7674 13.0714 -11.6584 10.4962 TIMING: 46741000 CPU: 36224.2, 0.00847853/step Wall: 36224.2, 0.00847853/step, 7.67543 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46741000 1875.5954 10272.5353 6805.6171 75.9175 -67707.2810 -669.9002 0.0000 0.0000 22039.1926 -27308.3232 311.4951 -49347.5158 -27133.4699 310.4668 -496.5846 -488.3322 312056.3806 -3.5450 -3.5014 PRESSURE: 46741500 347.465 -180.701 142.927 -180.701 -303.526 -273.337 142.927 -273.337 375.69 GPRESSURE: 46741500 349.062 -429.577 232.591 -282.518 -193.905 -253.335 83.738 -326.813 258.32 PRESSAVG: 46741500 25.2962 21.7298 36.0693 21.7298 -72.7225 12.657 36.0693 12.657 16.6396 GPRESSAVG: 46741500 25.811 24.2854 35.7038 20.001 -72.8226 12.0542 35.0106 11.4309 16.2353 TIMING: 46741500 CPU: 36228.4, 0.00844762/step Wall: 36228.4, 0.00844762/step, 7.64627 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46741500 1858.7945 10365.6109 6836.9654 85.1399 -67904.0740 -545.4592 0.0000 0.0000 21986.8282 -27316.1943 310.7550 -49303.0225 -27140.7061 310.7320 139.8762 137.8258 310747.8522 -10.2622 -10.2588 PRESSURE: 46742000 182.314 453.039 194.837 453.039 438.627 127.904 194.837 127.904 -618.451 GPRESSURE: 46742000 287.801 401.897 4.73904 218.826 277.341 76.8747 116.795 -49.999 -492.636 PRESSAVG: 46742000 46.0714 -15.3137 -21.5782 -15.3137 -30.5401 14.3748 -21.5782 14.3748 -6.06494 GPRESSAVG: 46742000 44.6711 -16.8618 -20.086 -15.4139 -30.3974 13.3165 -18.5368 15.9861 -7.15319 TIMING: 46742000 CPU: 36232.6, 0.00848403/step Wall: 36232.6, 0.00848403/step, 7.67805 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46742000 1906.7737 10206.5861 6807.1668 86.9594 -67861.1246 -526.9707 0.0000 0.0000 21865.9548 -27514.6545 309.0466 -49380.6094 -27331.2683 309.4863 0.8299 24.1686 311014.3958 3.1555 2.3735 LDB: ============= START OF LOAD BALANCING ============== 36237.2 LDB: ============== END OF LOAD BALANCING =============== 36237.2 LDB: =============== DONE WITH MIGRATION ================ 36237.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36237.5 LDB: Largest compute 2961 load 0.042260 is 14.1% of average load 0.299404 LDB: Average compute 0.010232 is 3.4% of average load 0.299404 LDB: TIME 36237.5 LOAD: AVG 0.299404 MAX 0.322487 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36237.5 LOAD: AVG 0.299404 MAX 0.322487 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36237.5 LOAD: AVG 0.299404 MAX 0.315339 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36237.5 LDB: =============== DONE WITH MIGRATION ================ 36237.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46742500 334.163 -316.416 20.981 -316.416 -20.8958 -66.325 20.981 -66.325 -55.3617 GPRESSURE: 46742500 410.93 -343.134 -79.4879 -234.385 -8.8728 -61.346 10.777 -15.6766 -63.3211 PRESSAVG: 46742500 127.931 15.1591 14.2213 15.1591 -131.558 17.3715 14.2213 17.3715 11.2262 GPRESSAVG: 46742500 128.777 13.7185 14.6754 17.0345 -132.04 16.604 11.4624 15.4315 12.4131 TIMING: 46742500 CPU: 36236.9, 0.00845154/step Wall: 36236.9, 0.00845154/step, 7.64747 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46742500 1877.1569 10303.6372 6837.1556 73.1062 -67846.2903 -534.7131 0.0000 0.0000 22018.9457 -27271.0018 311.2089 -49289.9474 -27102.8219 309.5326 85.9683 112.9119 310858.4009 2.5330 3.0501 PRESSURE: 46743000 -463.033 139.39 -86.1938 139.39 -711.554 -257.059 -86.1938 -257.059 272.977 GPRESSURE: 46743000 -410.683 119.666 -205.112 102.104 -653.916 -181.22 -134.614 -193.497 211.473 PRESSAVG: 46743000 35.8166 -10.7566 19.7449 -10.7566 -10.9302 -12.2505 19.7449 -12.2505 16.0991 GPRESSAVG: 46743000 35.7945 -9.45046 19.4562 -11.2004 -9.89392 -12.9347 18.8856 -9.40989 16.7247 TIMING: 46743000 CPU: 36241.1, 0.0083846/step Wall: 36241.1, 0.0083846/step, 7.58573 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46743000 1938.1078 10330.8223 6785.7136 72.4321 -67504.2382 -837.0941 0.0000 0.0000 22224.2841 -26989.9723 314.1111 -49214.2564 -26817.1058 311.3313 -300.5371 -284.3753 312737.5566 13.6618 14.2084 PRESSURE: 46743500 -84.0141 215.368 -77.484 215.368 -405.851 34.0276 -77.484 34.0276 -219.766 GPRESSURE: 46743500 3.33105 41.447 -137.382 156.621 -387.485 101.861 -62.6007 -108.871 -185.873 PRESSAVG: 46743500 21.8268 70.056 55.1772 70.056 -15.0907 -15.2186 55.1772 -15.2186 25.8434 GPRESSAVG: 46743500 20.4786 70.7257 54.8684 68.3822 -15.2088 -14.2219 56.3286 -14.8351 23.85 TIMING: 46743500 CPU: 36245.3, 0.00849069/step Wall: 36245.3, 0.0084907/step, 7.68054 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46743500 1945.4053 10495.3798 6819.0766 90.6497 -67713.1495 -732.9913 0.0000 0.0000 21956.4775 -27139.1520 310.3260 -49095.6295 -26963.7535 311.8222 -236.5438 -190.0089 311382.1530 10.8598 9.7066 LDB: ============= START OF LOAD BALANCING ============== 36250.7 LDB: ============== END OF LOAD BALANCING =============== 36250.7 LDB: =============== DONE WITH MIGRATION ================ 36250.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36251 LDB: Largest compute 145 load 0.040764 is 13.6% of average load 0.300652 LDB: Average compute 0.010249 is 3.4% of average load 0.300652 LDB: TIME 36251 LOAD: AVG 0.300652 MAX 0.328343 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36251 LOAD: AVG 0.300652 MAX 0.328343 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36251 LOAD: AVG 0.300652 MAX 0.317014 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36251.1 LDB: =============== DONE WITH MIGRATION ================ 36251.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46744000 -321.325 -62.4604 44.3587 -62.4604 -541.819 -77.6312 44.3587 -77.6312 -392.103 GPRESSURE: 46744000 -159.181 -62.5638 39.8848 -123.2 -694.63 -152.187 29.5513 15.6292 -383.34 PRESSAVG: 46744000 87.5284 23.0983 35.254 23.0983 -26.3978 1.09516 35.254 1.09516 -21.8351 GPRESSAVG: 46744000 87.5312 24.6034 34.409 24.2386 -26.822 -0.466798 36.0457 1.80638 -22.3753 TIMING: 46744000 CPU: 36249.6, 0.00855652/step Wall: 36249.6, 0.00855652/step, 7.7389 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46744000 1908.7652 10445.4707 6871.9820 83.6726 -68006.8418 -458.0542 0.0000 0.0000 22129.3763 -27025.6292 312.7697 -49155.0055 -26852.2083 312.3176 -418.4153 -412.3836 310650.4434 13.0985 12.7780 PRESSURE: 46744500 33.5808 -254.209 106.324 -254.209 -292.221 -75.6094 106.324 -75.6094 -470.354 GPRESSURE: 46744500 -129.8 -152.667 52.1171 -308.247 -83.9498 -116.313 91.4963 23.6169 -444.649 PRESSAVG: 46744500 60.4726 35.8624 25.6676 35.8624 -35.2143 -53.6786 25.6676 -53.6786 -13.7134 GPRESSAVG: 46744500 59.7739 34.9841 26.4453 34.6291 -35.4272 -53.8408 25.3757 -54.5683 -12.6042 TIMING: 46744500 CPU: 36253.8, 0.0084126/step Wall: 36253.8, 0.0084126/step, 7.60756 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46744500 1899.3404 10478.6772 6774.8343 73.2150 -67790.1560 -656.6027 0.0000 0.0000 21994.1868 -27226.5051 310.8590 -49220.6919 -27055.3694 312.0565 -242.9979 -219.4661 311349.7873 3.8483 3.9142 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: 46745000 -298.653 40.7302 -30.7242 40.7302 281.515 381.894 -30.7242 381.894 -463.105 GPRESSURE: 46745000 -220.317 295.416 28.8991 109.234 276.464 378.265 -54.7226 437.084 -549.53 PRESSAVG: 46745000 33.66 9.17217 41.4449 9.17217 -50.9698 -28.3661 41.4449 -28.3661 -27.9653 GPRESSAVG: 46745000 33.0676 10.4633 42.2353 10.6255 -50.6742 -28.3976 42.1443 -28.0708 -26.6271 TIMING: 46745000 CPU: 36258, 0.00844534/step Wall: 36258, 0.00844534/step, 7.636 hours remaining, 3875.238281 MB of memory 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 1928.2304 10340.1353 6815.5549 79.5419 -67762.3313 -583.6466 0.0000 0.0000 22020.0935 -27162.4219 311.2251 -49182.5153 -26989.7712 311.2682 -160.0811 -164.4609 310765.6137 -15.0917 -14.7446 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46745000 PRESSURE: 46745500 -81.396 3.00799 -110.377 3.00799 608.935 203.943 -110.377 203.943 110.384 GPRESSURE: 46745500 12.752 -57.4165 -92.7282 -70.6626 496.788 171.559 -256.761 139.377 153.839 PRESSAVG: 46745500 35.6434 -0.413033 9.76572 -0.413033 -112.059 -35.4263 9.76572 -35.4263 -10.0935 GPRESSAVG: 46745500 35.4293 -2.95325 9.53939 -0.997139 -112.466 -34.9246 10.1236 -36.2532 -11.6328 TIMING: 46745500 CPU: 36262.2, 0.00842801/step Wall: 36262.2, 0.00842801/step, 7.61916 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46745500 1867.7628 10285.5820 6815.3967 76.7003 -67790.9739 -612.7849 0.0000 0.0000 21856.9315 -27501.3855 308.9190 -49358.3170 -27334.1251 309.2930 212.6408 221.1263 310279.3277 -28.8363 -29.5564 LDB: ============= START OF LOAD BALANCING ============== 36264.2 LDB: ============== END OF LOAD BALANCING =============== 36264.2 LDB: =============== DONE WITH MIGRATION ================ 36264.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36264.5 LDB: Largest compute 1400 load 0.041548 is 13.9% of average load 0.299589 LDB: Average compute 0.010253 is 3.4% of average load 0.299589 LDB: TIME 36264.5 LOAD: AVG 0.299589 MAX 0.323676 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36264.5 LOAD: AVG 0.299589 MAX 0.323676 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36264.5 LOAD: AVG 0.299589 MAX 0.31583 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36264.6 LDB: =============== DONE WITH MIGRATION ================ 36264.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46746000 -124.598 224.269 -169.473 224.269 341.967 411.3 -169.473 411.3 463.765 GPRESSURE: 46746000 -124.786 127.31 -148.08 117.614 439.993 362.916 -183.96 223.245 393.252 PRESSAVG: 46746000 -7.57411 23.6367 -6.70034 23.6367 28.173 -43.1268 -6.70034 -43.1268 -12.2202 GPRESSAVG: 46746000 -6.42709 24.8865 -6.86572 23.9704 26.5813 -44.372 -5.69479 -43.7695 -13.1568 TIMING: 46746000 CPU: 36266.4, 0.00841387/step Wall: 36266.4, 0.00841387/step, 7.6052 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46746000 1882.0896 10349.9771 6826.2334 88.4629 -67828.9688 -498.8108 0.0000 0.0000 22013.8812 -27167.1353 311.1373 -49181.0165 -26994.7152 309.4904 227.0448 236.1532 310750.7952 2.7929 2.3325 PRESSURE: 46746500 143.339 -337.431 -543.888 -337.431 -277.339 17.2466 -543.888 17.2466 407.646 GPRESSURE: 46746500 164.357 -459.025 -382.943 -295.406 -233.984 70.6318 -567.245 116.983 347.078 PRESSAVG: 46746500 9.58367 13.8841 -58.553 13.8841 7.98369 89.3448 -58.553 89.3448 20.885 GPRESSAVG: 46746500 10.2198 13.2086 -56.9089 13.9428 7.91661 92.1461 -56.8067 90.8176 20.1401 TIMING: 46746500 CPU: 36270.6, 0.00840723/step Wall: 36270.6, 0.00840723/step, 7.59803 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46746500 1907.3982 10451.7861 6793.5901 84.4000 -68291.8518 -311.1414 0.0000 0.0000 21942.7301 -27423.0886 310.1317 -49365.8187 -27250.8577 309.9842 91.2150 92.4836 309513.3391 12.8175 12.7588 PRESSURE: 46747000 324.02 465.87 27.2433 465.87 -146.317 288.866 27.2433 288.866 158.78 GPRESSURE: 46747000 374.486 339.142 -161.832 594.157 -149.532 275.38 203.128 398.802 171.351 PRESSAVG: 46747000 -17.9766 17.3228 -29.9021 17.3228 -11.0142 60.7945 -29.9021 60.7945 -18.4406 GPRESSAVG: 46747000 -20.7955 20.228 -31.2519 14.4278 -11.6195 59.5211 -29.0264 60.3569 -18.9127 TIMING: 46747000 CPU: 36274.9, 0.00842133/step Wall: 36274.9, 0.00842133/step, 7.60961 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46747000 1807.9787 10341.4845 6824.6080 89.7311 -67731.3136 -651.6257 0.0000 0.0000 21983.5374 -27335.5996 310.7085 -49319.1370 -27156.6990 309.8943 112.1611 132.1020 310895.5806 -15.8104 -17.1092 LDB: ============= START OF LOAD BALANCING ============== 36277.7 LDB: ============== END OF LOAD BALANCING =============== 36277.7 LDB: =============== DONE WITH MIGRATION ================ 36277.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36278 LDB: Largest compute 145 load 0.040862 is 13.6% of average load 0.301197 LDB: Average compute 0.010281 is 3.4% of average load 0.301197 LDB: TIME 36278 LOAD: AVG 0.301197 MAX 0.328417 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36278 LOAD: AVG 0.301197 MAX 0.328417 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36278 LOAD: AVG 0.301197 MAX 0.317756 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36278 LDB: =============== DONE WITH MIGRATION ================ 36278 Info: useSync: 1 useProxySync: 0 PRESSURE: 46747500 -224.105 34.2303 177.909 34.2303 177.504 75.7794 177.909 75.7794 389.108 GPRESSURE: 46747500 -12.1724 234.241 162.039 -49.6804 143.023 90.8763 -38.2327 29.7002 314.15 PRESSAVG: 46747500 -6.21689 65.6316 2.98204 65.6316 43.7919 11.2407 2.98204 11.2407 15.3994 GPRESSAVG: 46747500 -5.61658 67.7505 2.19363 65.2509 42.3825 11.9895 2.10826 9.42509 14.6167 TIMING: 46747500 CPU: 36279.1, 0.00843708/step Wall: 36279.1, 0.00843708/step, 7.62267 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46747500 1903.3644 10390.6561 6884.6406 85.1032 -67670.2337 -680.0942 0.0000 0.0000 21993.1566 -27093.4070 310.8444 -49086.5637 -26917.4485 310.8047 114.1692 148.3335 310099.0532 17.6581 17.1275 PRESSURE: 46748000 -139.45 -245.893 -190.431 -245.893 -46.9723 -93.3373 -190.431 -93.3373 358.423 GPRESSURE: 46748000 -127.418 -148.051 -57.5185 -77.7691 65.9967 -240.033 199.434 32.0369 349.389 PRESSAVG: 46748000 -61.7309 32.1568 -32.9982 32.1568 28.5108 11.5526 -32.9982 11.5526 35.1733 GPRESSAVG: 46748000 -62.2547 29.4289 -32.5194 34.1596 30.902 12.4735 -30.9693 13.6248 32.8127 TIMING: 46748000 CPU: 36283.3, 0.008388/step Wall: 36283.3, 0.008388/step, 7.57716 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46748000 1830.7610 10371.0521 6821.7901 92.7340 -67668.5504 -658.3073 0.0000 0.0000 21840.0071 -27370.5134 308.6798 -49210.5205 -27192.9929 310.7664 57.3334 95.9890 310394.1433 0.6511 0.4867 PRESSURE: 46748500 48.6867 312.457 2.14383 312.457 56.4277 36.6111 2.14383 36.6111 377.94 GPRESSURE: 46748500 260.17 481.803 -66.6313 201.584 -61.0631 149.378 -114.182 147.754 387.914 PRESSAVG: 46748500 39.0577 55.0715 -48.7189 55.0715 -41.008 9.92885 -48.7189 9.92885 6.31194 GPRESSAVG: 46748500 40.8613 54.584 -49.5677 56.1368 -40.7163 9.75216 -48.1172 9.3138 3.87354 TIMING: 46748500 CPU: 36287.5, 0.00837906/step Wall: 36287.5, 0.00837906/step, 7.56792 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46748500 1888.0501 10310.4588 6850.1923 86.0182 -67839.9994 -466.2955 0.0000 0.0000 21987.5363 -27184.0392 310.7650 -49171.5755 -27018.6283 310.8467 161.0182 195.6736 311824.0735 1.4539 1.3395 LDB: ============= START OF LOAD BALANCING ============== 36291.1 LDB: ============== END OF LOAD BALANCING =============== 36291.1 LDB: =============== DONE WITH MIGRATION ================ 36291.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36291.5 LDB: Largest compute 2961 load 0.042860 is 14.3% of average load 0.299172 LDB: Average compute 0.010220 is 3.4% of average load 0.299172 LDB: TIME 36291.5 LOAD: AVG 0.299172 MAX 0.327281 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36291.5 LOAD: AVG 0.299172 MAX 0.327281 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36291.5 LOAD: AVG 0.299172 MAX 0.315568 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36291.5 LDB: =============== DONE WITH MIGRATION ================ 36291.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46749000 -37.274 -513.11 -100.648 -513.11 -463.109 260.995 -100.648 260.995 -388.355 GPRESSURE: 46749000 87.4008 -147.918 -105.124 -364.991 -587.736 431.545 -131.383 266.798 -381.943 PRESSAVG: 46749000 4.56547 60.2545 -0.603669 60.2545 12.1927 99.8261 -0.603669 99.8261 11.9881 GPRESSAVG: 46749000 5.30467 58.9154 -1.30391 62.1667 12.8757 99.0908 -2.25896 100.362 12.7265 TIMING: 46749000 CPU: 36291.7, 0.00847404/step Wall: 36291.7, 0.00847404/step, 7.65253 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46749000 1877.7107 10291.4602 6787.4416 94.9515 -67790.8620 -648.9998 0.0000 0.0000 21922.7450 -27465.5527 309.8492 -49388.2977 -27294.1020 310.0767 -296.2463 -294.0929 310893.4411 9.5821 10.3023 PRESSURE: 46749500 107.011 -4.90014 69.8925 -4.90014 42.0474 152.231 69.8925 152.231 -476.014 GPRESSURE: 46749500 68.0362 97.0819 137.298 35.0304 128.758 119.296 125.517 133.339 -519 PRESSAVG: 46749500 64.0799 18.7104 -27.0995 18.7104 -28.0141 17.8538 -27.0995 17.8538 4.00842 GPRESSAVG: 46749500 61.9779 18.0054 -23.9606 18.5589 -26.0106 19.0512 -28.5744 18.6936 6.49809 TIMING: 46749500 CPU: 36295.9, 0.0083712/step Wall: 36295.9, 0.0083712/step, 7.55849 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46749500 1882.7734 10344.5040 6701.3721 81.3550 -67727.9526 -561.3287 0.0000 0.0000 21701.5694 -27577.7073 306.7232 -49279.2768 -27415.0252 309.5495 -108.9853 -107.4018 311695.6894 13.3581 14.1551 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: 46750000 516.54 129.486 -6.43548 129.486 -186.334 -51.2952 -6.43548 -51.2952 -31.118 GPRESSURE: 46750000 372.193 179.513 -60.471 201.153 -65.2622 -111.574 -22.8774 -68.1398 0.409999 PRESSAVG: 46750000 -27.7029 18.4184 -22.1781 18.4184 10.0846 21.2397 -22.1781 21.2397 -39.4107 GPRESSAVG: 46750000 -26.2218 17.8175 -24.0846 18.4158 11.1726 20.0291 -20.7414 20.7075 -39.0371 TIMING: 46750000 CPU: 36300.1, 0.00844479/step Wall: 36300.1, 0.00844479/step, 7.62377 hours remaining, 3875.238281 MB of memory 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 1880.1617 10250.2524 6767.7161 90.8797 -67652.5852 -797.6948 0.0000 0.0000 22119.9464 -27341.3237 312.6364 -49461.2701 -27176.4167 310.2560 99.6960 102.4468 310466.9246 -19.0097 -18.0288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46750000 LDB: ============= START OF LOAD BALANCING ============== 36304.6 LDB: ============== END OF LOAD BALANCING =============== 36304.6 LDB: =============== DONE WITH MIGRATION ================ 36304.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36304.9 LDB: Largest compute 87 load 0.043403 is 14.4% of average load 0.300685 LDB: Average compute 0.010245 is 3.4% of average load 0.300685 LDB: TIME 36305 LOAD: AVG 0.300685 MAX 0.325219 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36305 LOAD: AVG 0.300685 MAX 0.325219 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36305 LOAD: AVG 0.300685 MAX 0.317189 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36305 LDB: =============== DONE WITH MIGRATION ================ 36305 Info: useSync: 1 useProxySync: 0 PRESSURE: 46750500 -677.233 55.057 145.715 55.057 -151.077 535.16 145.715 535.16 -8.96544 GPRESSURE: 46750500 -488.685 -29.3371 230.971 113.768 -156.113 467.359 140.633 235.627 -132.89 PRESSAVG: 46750500 -7.77941 -38.8894 -0.47528 -38.8894 80.4203 28.6671 -0.47528 28.6671 12.1616 GPRESSAVG: 46750500 -6.34801 -38.0524 -2.09826 -40.7018 81.4607 29.1548 -1.0602 26.7003 9.8691 TIMING: 46750500 CPU: 36304.3, 0.00846051/step Wall: 36304.3, 0.00846051/step, 7.63679 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46750500 1837.2858 10359.2373 6821.4892 85.1724 -67663.2153 -805.4880 0.0000 0.0000 22042.0177 -27323.5009 311.5350 -49365.5186 -27148.2340 310.9454 -279.0920 -259.2294 311014.9472 28.2675 28.3273 PRESSURE: 46751000 -67.0363 -4.34597 307.469 -4.34597 -23.0501 143.46 307.469 143.46 378.688 GPRESSURE: 46751000 -182.02 197.17 351.066 15.5609 43.3842 94.5835 216.953 223.348 437.612 PRESSAVG: 46751000 10.8497 56.5795 36.341 56.5795 -11.5934 -65.6603 36.341 -65.6603 23.4864 GPRESSAVG: 46751000 10.2421 56.5931 37.5971 57.9095 -12.417 -67.4467 36.3537 -65.7482 24.8375 TIMING: 46751000 CPU: 36308.5, 0.00835618/step Wall: 36308.5, 0.00835618/step, 7.54146 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46751000 1852.4073 10393.9424 6847.2067 77.4744 -68127.5944 -510.8001 0.0000 0.0000 22090.4990 -27376.8648 312.2202 -49467.3638 -27196.3718 310.5151 96.2004 99.6590 310621.3869 7.5809 7.5542 PRESSURE: 46751500 232.445 130 422.238 130 -770.869 -60.3489 422.238 -60.3489 209.358 GPRESSURE: 46751500 183.483 42.9317 311.909 217.832 -642.792 103.153 353.683 46.0931 208.772 PRESSAVG: 46751500 -3.89504 64.2252 69.9567 64.2252 12.1317 -25.9541 69.9567 -25.9541 -10.6571 GPRESSAVG: 46751500 -5.82372 61.7434 69.7171 62.0015 12.2105 -26.0705 71.2675 -27.7555 -8.98359 TIMING: 46751500 CPU: 36312.7, 0.00837743/step Wall: 36312.7, 0.00837743/step, 7.55946 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46751500 1871.6787 10478.1324 6835.5355 81.9579 -67945.0459 -662.9605 0.0000 0.0000 21853.8410 -27486.8609 308.8754 -49340.7019 -27315.0574 309.9264 -109.6890 -83.5125 309925.8032 -0.8068 -0.8656 LDB: ============= START OF LOAD BALANCING ============== 36318 LDB: ============== END OF LOAD BALANCING =============== 36318 LDB: =============== DONE WITH MIGRATION ================ 36318 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36318.4 LDB: Largest compute 130 load 0.043014 is 14.3% of average load 0.300886 LDB: Average compute 0.010278 is 3.4% of average load 0.300886 LDB: TIME 36318.4 LOAD: AVG 0.300886 MAX 0.328443 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36318.4 LOAD: AVG 0.300886 MAX 0.328443 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36318.4 LOAD: AVG 0.300886 MAX 0.317293 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36318.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 36318.4 PRESSURE: 46752000 71.0509 102.145 79.1247 102.145 -351.943 -225.251 79.1247 -225.251 -64.8968 GPRESSURE: 46752000 -179.573 217.527 126.172 281.951 -96.5617 -246.112 108.02 -72.3771 -80.7861 PRESSAVG: 46752000 1.99297 48.721 23.3535 48.721 11.6268 -13.0974 23.3535 -13.0974 20.7199 GPRESSAVG: 46752000 2.53912 48.9701 24.9326 50.7884 11.6462 -14.1161 21.2691 -11.4756 20.1372 TIMING: 46752000 CPU: 36316.9, 0.00843842/step Wall: 36316.9, 0.00843842/step, 7.61333 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46752000 1864.0458 10385.6211 6812.8688 75.9568 -68204.7150 -538.5387 0.0000 0.0000 21779.9945 -27824.7667 307.8316 -49604.7612 -27648.5989 308.1156 -115.2630 -118.9736 309802.3134 11.4466 11.4409 PRESSURE: 46752500 -484.252 223.784 337.749 223.784 223.819 -153.351 337.749 -153.351 168.878 GPRESSURE: 46752500 -528.035 229.62 249.679 287.977 361.9 73.0093 267.493 -267.99 146.981 PRESSAVG: 46752500 -39.3607 46.7807 59.9792 46.7807 31.5676 -6.64449 59.9792 -6.64449 -6.92042 GPRESSAVG: 46752500 -39.6019 47.7622 59.5095 47.4156 31.0986 -6.54602 58.9776 -7.7451 -8.00777 TIMING: 46752500 CPU: 36321.1, 0.00841471/step Wall: 36321.1, 0.00841471/step, 7.59077 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46752500 1809.1017 10297.7459 6742.1434 82.2112 -68022.5208 -616.3773 0.0000 0.0000 21892.3456 -27815.3503 309.4196 -49707.6960 -27652.0384 307.4737 -30.5184 -6.3848 310616.8732 -4.9045 -5.5037 PRESSURE: 46753000 323.377 84.9171 218.845 84.9171 -144.891 351.742 218.845 351.742 143.801 GPRESSURE: 46753000 411.748 -4.50608 182.698 136.97 -104.747 454.655 147.615 325.502 48.926 PRESSAVG: 46753000 -74.0299 93.0009 5.7615 93.0009 45.3416 42.8355 5.7615 42.8355 21.1695 GPRESSAVG: 46753000 -73.8217 93.3645 9.68182 92.619 44.5148 41.9658 5.56397 45.2844 21.7168 TIMING: 46753000 CPU: 36325.3, 0.00843834/step Wall: 36325.3, 0.00843834/step, 7.61092 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46753000 1854.5534 10189.2051 6793.7402 77.5881 -67953.0103 -519.7062 0.0000 0.0000 21701.1004 -27856.5292 306.7166 -49557.6296 -27689.3175 308.1050 107.4291 118.6422 309069.2448 -2.5063 -2.5301 PRESSURE: 46753500 279.471 -173.768 6.40834 -173.768 -116.069 -138.663 6.40834 -138.663 296.714 GPRESSURE: 46753500 257.173 -304.152 19.4539 -58.6205 -63.2334 -121.206 307.58 -174.475 330.632 PRESSAVG: 46753500 0.395333 -12.1548 -2.00366 -12.1548 -5.98929 -62.1644 -2.00366 -62.1644 12.3044 GPRESSAVG: 46753500 0.185489 -13.9561 -3.7038 -12.7565 -6.17439 -62.7105 -1.27629 -62.6997 14.0977 TIMING: 46753500 CPU: 36329.5, 0.00837486/step Wall: 36329.5, 0.00837486/step, 7.5525 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46753500 1850.9732 10242.3011 6815.9539 80.1641 -67698.5628 -673.9314 0.0000 0.0000 21802.1321 -27580.9698 308.1445 -49383.1019 -27405.7773 308.0839 153.3724 174.8572 310888.7647 2.2368 2.7029 LDB: ============= START OF LOAD BALANCING ============== 36331.5 LDB: ============== END OF LOAD BALANCING =============== 36331.5 LDB: =============== DONE WITH MIGRATION ================ 36331.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36331.8 LDB: Largest compute 2961 load 0.043092 is 14.4% of average load 0.299156 LDB: Average compute 0.010228 is 3.4% of average load 0.299156 LDB: TIME 36331.8 LOAD: AVG 0.299156 MAX 0.321203 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36331.8 LOAD: AVG 0.299156 MAX 0.321203 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36331.8 LOAD: AVG 0.299156 MAX 0.315426 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36331.8 LDB: =============== DONE WITH MIGRATION ================ 36331.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46754000 114.675 315.053 -165.457 315.053 202.484 -86.5506 -165.457 -86.5506 -341.001 GPRESSURE: 46754000 84.9135 342.094 -124.5 220.413 251.605 -111.093 -266.017 -27.2765 -307.793 PRESSAVG: 46754000 -9.88305 -67.9231 85.7007 -67.9231 9.10103 -50.3054 85.7007 -50.3054 9.68248 GPRESSAVG: 46754000 -8.60826 -67.8598 84.8859 -67.9751 10.5039 -52.5286 84.812 -49.5385 8.11037 TIMING: 46754000 CPU: 36333.7, 0.00841525/step Wall: 36333.7, 0.00841525/step, 7.58775 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46754000 1894.0206 10262.2854 6831.7979 81.1427 -68050.2003 -457.8222 0.0000 0.0000 21988.9910 -27449.7850 310.7855 -49438.7760 -27278.6650 309.3969 -7.9470 9.5752 310615.4883 2.9668 3.3353 PRESSURE: 46754500 -46.9908 225.442 168.034 225.442 610.249 -385.059 168.034 -385.059 21.7972 GPRESSURE: 46754500 65.6486 313.942 227.902 128.706 527.497 -163.868 220.942 -299.44 81.8405 PRESSAVG: 46754500 -27.6147 -33.3556 -18.0183 -33.3556 51.6624 -29.1047 -18.0183 -29.1047 14.5826 GPRESSAVG: 46754500 -26.2354 -32.799 -17.3981 -31.6902 50.4807 -29.6366 -18.5681 -28.5616 12.4864 TIMING: 46754500 CPU: 36337.9, 0.00841238/step Wall: 36337.9, 0.00841238/step, 7.584 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46754500 1845.4670 10316.5207 6832.8305 87.3100 -67726.0150 -570.1373 0.0000 0.0000 21998.2668 -27215.7575 310.9166 -49214.0243 -27041.7557 310.6021 195.0185 224.9955 312128.2854 12.8768 12.2439 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: 46755000 -395.005 -84.6622 -14.1124 -84.6622 47.5152 -116.124 -14.1124 -116.124 -806.222 GPRESSURE: 46755000 -337.793 -42.635 9.07954 -112.13 22.8249 -151.642 24.3165 -113.415 -835.728 PRESSAVG: 46755000 35.7312 34.5869 -35.7218 34.5869 -7.28486 -22.8044 -35.7218 -22.8044 13.0668 GPRESSAVG: 46755000 37.2239 33.2463 -35.0485 36.0199 -7.53249 -21.4476 -35.959 -20.971 13.2663 TIMING: 46755000 CPU: 36342.1, 0.00838747/step Wall: 36342.1, 0.00838747/step, 7.56037 hours remaining, 3875.238281 MB of memory 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 1924.3082 10310.0276 6758.7460 84.4839 -67804.3149 -551.1398 0.0000 0.0000 22241.8943 -27035.9947 314.3600 -49277.8890 -26866.9884 311.1976 -384.5706 -383.5652 312156.6583 13.8377 14.3192 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46755000 LDB: ============= START OF LOAD BALANCING ============== 36345 LDB: ============== END OF LOAD BALANCING =============== 36345 LDB: =============== DONE WITH MIGRATION ================ 36345 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36345.3 LDB: Largest compute 103 load 0.042161 is 14.1% of average load 0.299077 LDB: Average compute 0.010185 is 3.4% of average load 0.299077 LDB: TIME 36345.3 LOAD: AVG 0.299077 MAX 0.322996 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36345.3 LOAD: AVG 0.299077 MAX 0.322996 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36345.3 LOAD: AVG 0.299077 MAX 0.315366 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36345.3 LDB: =============== DONE WITH MIGRATION ================ 36345.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46755500 161.313 112.56 99.0428 112.56 760.659 79.7613 99.0428 79.7613 312.045 GPRESSURE: 46755500 140.789 226.603 -52.0086 128.02 793.455 13.4983 197.21 -118.703 337.337 PRESSAVG: 46755500 -34.7668 15.3592 15.208 15.3592 35.3843 -49.2753 15.208 -49.2753 -36.0805 GPRESSAVG: 46755500 -35.7274 15.4683 14.9638 15.4357 36.038 -50.2072 15.0601 -48.8569 -36.6446 TIMING: 46755500 CPU: 36346.4, 0.00847788/step Wall: 36346.4, 0.00847788/step, 7.64069 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46755500 1896.8301 10309.7128 6816.0658 91.2271 -67706.3685 -674.2995 0.0000 0.0000 21848.2431 -27418.5890 308.7962 -49266.8322 -27255.5451 310.8101 411.3389 423.8604 309903.6160 -11.8210 -12.1113 PRESSURE: 46756000 397.996 232.982 56.282 232.982 719.348 -189.532 56.282 -189.532 136.757 GPRESSURE: 46756000 428.64 108.779 127.191 295.185 693.516 -259.096 85.806 -138.55 105.929 PRESSAVG: 46756000 42.2551 3.22126 -18.4397 3.22126 15.7701 -46.6253 -18.4397 -46.6253 24.1883 GPRESSAVG: 46756000 42.994 3.78687 -17.0518 2.85693 17.1285 -46.3355 -21.4356 -48.0576 23.5349 TIMING: 46756000 CPU: 36350.6, 0.00841088/step Wall: 36350.6, 0.00841088/step, 7.57913 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46756000 1853.9566 10376.9606 6823.7885 93.5710 -68092.3914 -321.3849 0.0000 0.0000 21858.2188 -27407.2809 308.9372 -49265.4996 -27242.1714 309.9303 418.0336 409.3619 310219.8808 27.4045 27.8858 PRESSURE: 46756500 -261.564 45.0855 224.971 45.0855 786.042 89.8089 224.971 89.8089 471.523 GPRESSURE: 46756500 -146.552 35.5674 368.657 182.549 770.559 93.3776 287.513 -58.9362 395.052 PRESSAVG: 46756500 -2.74175 68.1999 -26.7614 68.1999 75.26 -63.4455 -26.7614 -63.4455 7.10362 GPRESSAVG: 46756500 -1.28617 66.2705 -25.5606 68.8515 75.3362 -63.0108 -27.8546 -63.9151 7.81493 TIMING: 46756500 CPU: 36354.8, 0.00840821/step Wall: 36354.8, 0.00840821/step, 7.57556 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46756500 1886.8824 10320.1455 6812.8450 86.0851 -67724.1216 -518.0307 0.0000 0.0000 21836.6561 -27299.5381 308.6325 -49136.1942 -27129.1193 310.7102 332.0003 339.6861 311410.4659 26.5406 27.2883 LDB: ============= START OF LOAD BALANCING ============== 36358.4 LDB: ============== END OF LOAD BALANCING =============== 36358.4 LDB: =============== DONE WITH MIGRATION ================ 36358.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36358.8 LDB: Largest compute 130 load 0.043538 is 14.5% of average load 0.299672 LDB: Average compute 0.010224 is 3.4% of average load 0.299672 LDB: TIME 36358.8 LOAD: AVG 0.299672 MAX 0.323362 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36358.8 LOAD: AVG 0.299672 MAX 0.323362 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36358.8 LOAD: AVG 0.299672 MAX 0.31594 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36358.8 LDB: =============== DONE WITH MIGRATION ================ 36358.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46757000 116.06 -15.4663 -202.052 -15.4663 1135.62 174.748 -202.052 174.748 347.952 GPRESSURE: 46757000 147.948 -21.963 -219.111 77.8063 993.28 370.63 -128.139 110.109 433.491 PRESSAVG: 46757000 -39.0484 88.13 -69.9818 88.13 2.87632 -90.2542 -69.9818 -90.2542 27.0766 GPRESSAVG: 46757000 -38.103 87.3837 -69.51 86.7886 3.99405 -90.0376 -68.865 -88.1353 27.8329 TIMING: 46757000 CPU: 36359, 0.00848155/step Wall: 36359, 0.00848155/step, 7.64046 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46757000 1840.6649 10272.5742 6786.2175 74.8308 -67918.7677 -472.7905 0.0000 0.0000 21831.5253 -27585.7454 308.5600 -49417.2707 -27419.3689 309.2895 533.2116 524.9063 310323.6485 -3.0319 -2.0920 PRESSURE: 46757500 -53.3448 -350.929 54.0587 -350.929 98.3252 -77.2573 54.0587 -77.2573 -311.698 GPRESSURE: 46757500 -122.24 -376.386 54.875 -533.058 229.046 -48.174 123.701 -72.3282 -284.796 PRESSAVG: 46757500 -52.3285 -19.9312 -4.16791 -19.9312 48.0641 -25.6902 -4.16791 -25.6902 0.481001 GPRESSAVG: 46757500 -53.0993 -21.1112 -2.7007 -16.8351 47.8553 -25.0903 -3.01041 -26.0794 1.64674 TIMING: 46757500 CPU: 36363.3, 0.00846802/step Wall: 36363.3, 0.00846802/step, 7.6271 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46757500 1887.6433 10282.7950 6773.9596 87.7864 -67882.5135 -503.5339 0.0000 0.0000 22168.5244 -27185.3388 313.3230 -49353.8632 -27006.0846 309.2858 -88.9058 -59.3301 311669.6005 -1.2611 -1.1991 PRESSURE: 46758000 -251.329 203.975 171.93 203.975 106.862 55.8882 171.93 55.8882 -24.4637 GPRESSURE: 46758000 -98.6435 230.888 65.6782 101.021 132.875 78.9485 40.8239 167.022 -164.543 PRESSAVG: 46758000 -45.809 28.5521 21.9737 28.5521 57.79 18.0497 21.9737 18.0497 -3.87156 GPRESSAVG: 46758000 -45.9484 27.5386 22.9764 27.2856 56.3721 18.8404 21.0473 17.086 -3.4523 TIMING: 46758000 CPU: 36367.5, 0.00845671/step Wall: 36367.5, 0.00845671/step, 7.61574 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46758000 1850.5861 10320.3727 6856.3939 84.8847 -67671.8807 -690.3123 0.0000 0.0000 22054.7193 -27195.2363 311.7145 -49249.9556 -27022.9710 310.2445 -56.3101 -43.4372 311687.9882 2.7032 2.3238 LDB: ============= START OF LOAD BALANCING ============== 36372 LDB: ============== END OF LOAD BALANCING =============== 36372 LDB: =============== DONE WITH MIGRATION ================ 36372 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36372.3 LDB: Largest compute 89 load 0.042237 is 14.0% of average load 0.300772 LDB: Average compute 0.010262 is 3.4% of average load 0.300772 LDB: TIME 36372.4 LOAD: AVG 0.300772 MAX 0.323377 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36372.4 LOAD: AVG 0.300772 MAX 0.323377 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36372.4 LOAD: AVG 0.300772 MAX 0.317273 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36372.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 36372.4 PRESSURE: 46758500 365.061 -24.6164 -532.589 -24.6164 509.426 -91.2078 -532.589 -91.2078 205.82 GPRESSURE: 46758500 616.71 -33.6042 -365.039 -0.212532 372.5 -4.55009 -361.137 154.767 171.123 PRESSAVG: 46758500 -3.46201 30.6001 -37.35 30.6001 8.12573 22.3901 -37.35 22.3901 10.6073 GPRESSAVG: 46758500 -6.07337 30.8215 -36.2035 33.9919 7.5877 22.5054 -39.553 22.6577 11.113 TIMING: 46758500 CPU: 36371.7, 0.00849246/step Wall: 36371.7, 0.00849246/step, 7.64676 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46758500 1821.9538 10415.7240 6791.0977 82.8329 -67707.3010 -608.7189 0.0000 0.0000 22004.8372 -27199.5744 311.0095 -49204.4116 -27022.2937 310.0722 360.1025 386.7779 311333.6668 5.0903 4.2091 PRESSURE: 46759000 -396.89 -184.876 -120.539 -184.876 -196.561 223.536 -120.539 223.536 -188.01 GPRESSURE: 46759000 -336.766 -90.4143 -7.65589 -366.376 -164.32 341.933 -68.1432 88.4425 -208.488 PRESSAVG: 46759000 -44.1167 20.6597 -54.9518 20.6597 50.5233 -50.766 -54.9518 -50.766 -31.2778 GPRESSAVG: 46759000 -42.3801 19.6351 -54.6832 19.1252 50.3963 -51.3509 -54.2071 -53.697 -30.9536 TIMING: 46759000 CPU: 36375.9, 0.00841218/step Wall: 36375.9, 0.00841218/step, 7.5733 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46759000 1891.5302 10396.1698 6809.8850 84.2625 -67547.0395 -712.9250 0.0000 0.0000 21979.9655 -27098.1516 310.6580 -49078.1171 -26934.8204 310.9956 -260.4868 -236.5246 310753.5765 -8.2904 -7.6458 PRESSURE: 46759500 40.1146 -61.6978 -326.414 -61.6978 564.894 322.907 -326.414 322.907 -270.931 GPRESSURE: 46759500 233.144 -63.692 -390.174 -79.4611 536.394 419.375 -103.491 211.106 -335.974 PRESSAVG: 46759500 38.1564 -29.4201 24.8821 -29.4201 50.6508 21.069 24.8821 21.069 22.5257 GPRESSAVG: 46759500 37.1193 -31.7466 24.3468 -29.234 50.9954 23.8766 25.4703 22.9695 23.2782 TIMING: 46759500 CPU: 36380.2, 0.00846562/step Wall: 36380.2, 0.00846562/step, 7.62024 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46759500 1854.5554 10459.8885 6753.0007 83.2599 -68037.7062 -459.7952 0.0000 0.0000 22092.0493 -27254.7475 312.2421 -49346.7968 -27087.1158 312.3494 111.3593 144.5214 310249.9434 37.1110 37.1310 LDB: ============= START OF LOAD BALANCING ============== 36385.5 LDB: ============== END OF LOAD BALANCING =============== 36385.5 LDB: =============== DONE WITH MIGRATION ================ 36385.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36385.9 LDB: Largest compute 2942 load 0.041075 is 13.7% of average load 0.299321 LDB: Average compute 0.010248 is 3.4% of average load 0.299321 LDB: TIME 36385.9 LOAD: AVG 0.299321 MAX 0.328526 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36385.9 LOAD: AVG 0.299321 MAX 0.328526 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36385.9 LOAD: AVG 0.299321 MAX 0.315708 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36385.9 LDB: =============== DONE WITH MIGRATION ================ 36385.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46760000 WRITING COORDINATES TO RESTART FILE AT STEP 46760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46760000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46760000 279.066 -146.476 253.766 -146.476 17.7357 122.221 253.766 122.221 195.634 GPRESSURE: 46760000 431.916 -170.761 143.227 75.1322 -40.4357 73.0472 304.4 209.909 159.911 PRESSAVG: 46760000 -12.5905 8.34593 46.701 8.34593 15.5644 -8.00904 46.701 -8.00904 -2.23123 GPRESSAVG: 46760000 -13.2622 9.13346 46.9343 6.0327 15.3749 -10.6567 46.9991 -7.44813 -3.99634 TIMING: 46760000 CPU: 36384.4, 0.00846642/step Wall: 36384.4, 0.00846641/step, 7.61977 hours remaining, 3875.238281 MB of memory 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 1859.2429 10297.0653 6830.4914 95.3715 -67949.1299 -576.9415 0.0000 0.0000 21937.8880 -27506.0123 310.0633 -49443.9003 -27331.5414 310.0845 164.1451 183.7972 310471.6601 0.2476 -0.6279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46760000 PRESSURE: 46760500 94.8234 -196.18 5.78544 -196.18 -252.133 -261.823 5.78544 -261.823 -186.151 GPRESSURE: 46760500 169.787 -141.722 26.4329 -14.6619 -399.616 -257.177 52.1778 -158.663 -101.664 PRESSAVG: 46760500 21.4239 -8.42494 -6.7786 -8.42494 -18.7305 6.26229 -6.7786 6.26229 -58.3871 GPRESSAVG: 46760500 20.2554 -7.80521 -6.7272 -6.96103 -17.4463 7.42588 -4.96375 7.22851 -57.7184 TIMING: 46760500 CPU: 36388.6, 0.00843498/step Wall: 36388.6, 0.00843498/step, 7.59031 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46760500 1855.2900 10339.3166 6822.5949 80.8935 -68024.0457 -404.1349 0.0000 0.0000 21719.1359 -27610.9498 306.9715 -49330.0856 -27436.6513 309.2549 -114.4872 -110.4977 311465.9242 -18.5646 -18.3031 PRESSURE: 46761000 516.152 40.3932 -224.256 40.3932 461.407 19.7903 -224.256 19.7903 75.5622 GPRESSURE: 46761000 480.15 92.6994 -102.308 -16.0378 451.997 33.3079 -367.048 321.856 166.955 PRESSAVG: 46761000 -13.5007 -4.74302 8.53455 -4.74302 8.98372 50.3318 8.53455 50.3318 -14.4684 GPRESSAVG: 46761000 -12.5239 -2.22037 9.3327 -6.30837 9.02902 50.0264 6.38611 51.4397 -14.8622 TIMING: 46761000 CPU: 36392.8, 0.00839276/step Wall: 36392.8, 0.00839276/step, 7.55115 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46761000 1851.8467 10207.7490 6762.9781 82.2758 -67886.2928 -504.8927 0.0000 0.0000 21923.5721 -27562.7638 309.8609 -49486.3359 -27393.0661 309.6356 351.0402 366.3673 311010.7373 -6.3285 -6.1190 PRESSURE: 46761500 44.4748 175.733 -73.495 175.733 -332.946 95.4194 -73.495 95.4194 -838.411 GPRESSURE: 46761500 -3.03527 159.158 -161.571 190.481 -368.163 68.1849 70.9894 172.351 -607.042 PRESSAVG: 46761500 -50.4651 38.6975 -32.7477 38.6975 87.279 -36.3339 -32.7477 -36.3339 -23.547 GPRESSAVG: 46761500 -51.3295 33.7131 -32.7231 38.9093 87.2257 -36.2486 -30.8178 -37.045 -24.9508 TIMING: 46761500 CPU: 36397, 0.00842447/step Wall: 36397, 0.00842447/step, 7.57851 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46761500 1831.6807 10317.2869 6774.6846 86.8674 -68106.4048 -525.4150 0.0000 0.0000 21878.6389 -27742.6614 309.2259 -49621.3003 -27569.8615 308.6365 -375.6275 -326.0802 312205.9450 4.4223 3.6485 LDB: ============= START OF LOAD BALANCING ============== 36399 LDB: ============== END OF LOAD BALANCING =============== 36399 LDB: =============== DONE WITH MIGRATION ================ 36399 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36399.3 LDB: Largest compute 1458 load 0.042999 is 14.3% of average load 0.299784 LDB: Average compute 0.010223 is 3.4% of average load 0.299784 LDB: TIME 36399.3 LOAD: AVG 0.299784 MAX 0.324774 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36399.3 LOAD: AVG 0.299784 MAX 0.324774 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36399.3 LOAD: AVG 0.299784 MAX 0.315752 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36399.3 LDB: =============== DONE WITH MIGRATION ================ 36399.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46762000 -312.64 -127.874 1.95352 -127.874 237.803 -463.536 1.95352 -463.536 -725.614 GPRESSURE: 46762000 -222.822 174.05 123.172 -242.942 201.687 -417.273 -75.1369 -366.962 -802.097 PRESSAVG: 46762000 18.9466 -47.9925 -34.6044 -47.9925 20.5732 3.49944 -34.6044 3.49944 21.5685 GPRESSAVG: 46762000 19.3386 -46.7028 -33.8132 -48.011 19.8459 4.58532 -34.5982 3.70089 20.9609 TIMING: 46762000 CPU: 36401.3, 0.00848092/step Wall: 36401.3, 0.00848092/step, 7.62811 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46762000 1788.7597 10331.2051 6776.2005 82.8509 -67843.2633 -770.9699 0.0000 0.0000 21762.3412 -27872.8757 307.5821 -49635.2170 -27694.9762 307.6570 -266.8169 -274.4106 310431.5204 20.3628 20.0484 PRESSURE: 46762500 -374.186 -180.108 425.181 -180.108 179.705 13.0477 425.181 13.0477 531.428 GPRESSURE: 46762500 -437.007 198.401 504.899 -87.8427 311.358 -29.3732 245.563 -96.2145 468.725 PRESSAVG: 46762500 38.1041 -11.4016 -8.36182 -11.4016 22.2956 39.2765 -8.36182 39.2765 -21.2596 GPRESSAVG: 46762500 35.9557 -12.039 -10.3434 -12.6851 23.6919 40.4932 -9.64994 39.6575 -20.7668 TIMING: 46762500 CPU: 36405.5, 0.00845212/step Wall: 36405.5, 0.00845212/step, 7.60104 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46762500 1823.2571 10390.2477 6855.7055 78.6668 -67917.5112 -559.4173 0.0000 0.0000 21963.8703 -27365.1810 310.4305 -49329.0513 -27188.2398 308.9122 112.3157 114.3587 311259.9358 13.0467 12.9603 PRESSURE: 46763000 -460.632 89.4597 -81.4951 89.4597 -44.9586 -244.084 -81.4951 -244.084 -304.496 GPRESSURE: 46763000 -350.349 -101.496 103.89 52.8341 -58.0935 -218.899 89.736 -304.048 -282.544 PRESSAVG: 46763000 -33.7604 -19.8146 42.5898 -19.8146 98.5177 42.7804 42.5898 42.7804 -0.959084 GPRESSAVG: 46763000 -33.6362 -21.3922 42.8418 -19.7423 100.224 41.6094 42.1063 42.5793 -0.599949 TIMING: 46763000 CPU: 36409.7, 0.00841948/step Wall: 36409.7, 0.00841948/step, 7.57051 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46763000 1937.8914 10299.7313 6813.5403 91.9553 -67910.3390 -600.3304 0.0000 0.0000 22075.5604 -27291.9907 312.0091 -49367.5511 -27128.3827 309.8214 -270.0289 -230.3288 309904.0371 21.2661 21.9959 LDB: ============= START OF LOAD BALANCING ============== 36412.5 LDB: ============== END OF LOAD BALANCING =============== 36412.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 36412.5 LDB: ============= START OF LOAD BALANCING ============== 36412.9 LDB: Largest compute 1458 load 0.044924 is 15.0% of average load 0.300052 LDB: Average compute 0.010266 is 3.4% of average load 0.300052 LDB: TIME 36412.9 LOAD: AVG 0.300052 MAX 0.335722 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36412.9 LOAD: AVG 0.300052 MAX 0.335722 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36412.9 LOAD: AVG 0.300052 MAX 0.316514 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36412.9 LDB: =============== DONE WITH MIGRATION ================ 36412.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46763500 433.979 -393.608 266.93 -393.608 -47.2234 120.617 266.93 120.617 325.911 GPRESSURE: 46763500 404.896 -493.471 271.269 -312.906 -89.6976 138.556 358.766 68.4071 412.134 PRESSAVG: 46763500 55.3142 -60.78 -36.9509 -60.78 -53.5552 32.0229 -36.9509 32.0229 9.49223 GPRESSAVG: 46763500 54.3294 -61.2039 -35.8399 -59.7312 -54.3399 33.6925 -36.4426 32.2367 10.0766 TIMING: 46763500 CPU: 36413.9, 0.00843442/step Wall: 36413.9, 0.00843442/step, 7.58277 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46763500 1799.5598 10273.9594 6794.2375 70.6301 -67855.8258 -486.2934 0.0000 0.0000 21842.8912 -27560.8413 308.7206 -49403.7325 -27389.1740 310.3940 237.5555 242.4440 311575.9066 3.7504 3.3554 PRESSURE: 46764000 571.559 -27.4825 861.404 -27.4825 -101.572 286.845 861.404 286.845 541.015 GPRESSURE: 46764000 649.225 137.798 721.218 -4.64357 -153.759 133.111 852.159 234.468 564.602 PRESSAVG: 46764000 35.6185 -0.21404 64.3819 -0.21404 -17.0458 35.0541 64.3819 35.0541 -2.67557 GPRESSAVG: 46764000 36.9466 -0.89366 63.7445 0.705541 -15.8251 35.7589 63.8517 33.0255 -2.53467 TIMING: 46764000 CPU: 36418.1, 0.00842958/step Wall: 36418.1, 0.00842958/step, 7.57726 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46764000 1831.2383 10356.2443 6735.8205 82.4636 -67960.4420 -594.3342 0.0000 0.0000 22161.4165 -27387.5930 313.2225 -49549.0095 -27213.1814 309.9360 337.0009 353.3560 310479.9695 5.2991 6.1956 PRESSURE: 46764500 -606.125 -245.49 261.749 -245.49 171.897 210.402 261.749 210.402 -631.568 GPRESSURE: 46764500 -595.75 -302.096 422.248 -114.9 309.764 337.581 220.699 144.344 -654.271 PRESSAVG: 46764500 -27.3111 -10.2051 -36.9435 -10.2051 53.4463 18.2879 -36.9435 18.2879 19.121 GPRESSAVG: 46764500 -27.9699 -9.74759 -38.0702 -10.8773 53.8854 19.0573 -35.0577 18.496 19.7572 TIMING: 46764500 CPU: 36422.4, 0.00844854/step Wall: 36422.4, 0.00844854/step, 7.59313 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46764500 1852.2215 10299.2972 6799.2213 79.7197 -67734.2927 -754.4886 0.0000 0.0000 21963.1836 -27495.1380 310.4208 -49458.3216 -27319.8936 309.6913 -355.2653 -313.4189 309634.3025 15.0854 15.2242 LDB: ============= START OF LOAD BALANCING ============== 36426 LDB: ============== END OF LOAD BALANCING =============== 36426 LDB: =============== DONE WITH MIGRATION ================ 36426 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36426.4 LDB: Largest compute 103 load 0.041508 is 13.9% of average load 0.299650 LDB: Average compute 0.010229 is 3.4% of average load 0.299650 LDB: TIME 36426.4 LOAD: AVG 0.29965 MAX 0.323183 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36426.4 LOAD: AVG 0.29965 MAX 0.323183 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36426.4 LOAD: AVG 0.29965 MAX 0.315831 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36426.4 LDB: =============== DONE WITH MIGRATION ================ 36426.4 Info: useSync: 1 useProxySync: 0 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 -390.569 90.9433 -40.2101 90.9433 11.8902 175.832 -40.2101 175.832 313.638 GPRESSURE: 46765000 -242.073 171.279 68.9738 118.824 -15.9603 194.501 -9.31482 146.389 240.416 PRESSAVG: 46765000 -71.6929 -1.76094 -22.619 -1.76094 91.7681 16.7589 -22.619 16.7589 46.5657 GPRESSAVG: 46765000 -72.9473 -0.326605 -23.2456 -0.406773 93.3424 16.5022 -23.6426 15.0869 47.0821 TIMING: 46765000 CPU: 36426.6, 0.00853871/step Wall: 36426.6, 0.00853871/step, 7.67298 hours remaining, 3875.238281 MB of memory 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 1810.6137 10359.9972 6831.0532 74.4817 -68062.7069 -339.3948 0.0000 0.0000 21931.2571 -27394.6987 309.9695 -49325.9558 -27214.7737 309.2185 -21.6803 -5.8726 311833.9990 22.2136 22.4924 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46765000 PRESSURE: 46765500 -696.751 -50.9865 -17.7722 -50.9865 -42.6971 186.296 -17.7722 186.296 665.73 GPRESSURE: 46765500 -475.619 -252.366 -107.95 -33.2229 -149.982 160.072 120.563 68.6978 577.753 PRESSAVG: 46765500 -77.3243 47.4877 70.1544 47.4877 82.5549 10.3873 70.1544 10.3873 20.2277 GPRESSAVG: 46765500 -79.3654 46.8237 71.7491 46.5219 83.3033 9.09501 70.483 9.55777 20.9514 TIMING: 46765500 CPU: 36430.8, 0.00840584/step Wall: 36430.8, 0.00840584/step, 7.55242 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46765500 1847.2697 10269.8033 6787.0692 75.0645 -67612.2884 -734.4168 0.0000 0.0000 21906.0000 -27461.4986 309.6126 -49367.4986 -27299.1116 309.7547 -24.5726 -15.9493 311858.3575 8.4861 8.2965 PRESSURE: 46766000 -314.253 311.882 -212.165 311.882 -62.7632 -311.25 -212.165 -311.25 -303.125 GPRESSURE: 46766000 -224.781 54.525 12.6529 223.098 -190.519 -304.22 -118.943 -368.54 -193.396 PRESSAVG: 46766000 -46.4455 -18.7334 84.8297 -18.7334 34.6917 26.2138 84.8297 26.2138 22.9087 GPRESSAVG: 46766000 -46.0744 -21.542 83.0926 -19.7896 34.7589 25.646 84.914 26.8734 24.5489 TIMING: 46766000 CPU: 36435, 0.00836061/step Wall: 36435, 0.00836061/step, 7.51061 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46766000 1869.9658 10310.0441 6812.1758 82.0130 -68010.4080 -497.5066 0.0000 0.0000 22003.1963 -27430.5197 310.9863 -49433.7160 -27258.5610 309.4026 -226.7138 -202.8984 310135.3405 3.7183 4.4111 LDB: ============= START OF LOAD BALANCING ============== 36439.5 LDB: ============== END OF LOAD BALANCING =============== 36439.5 LDB: =============== DONE WITH MIGRATION ================ 36439.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36439.9 LDB: Largest compute 1458 load 0.041811 is 13.9% of average load 0.300589 LDB: Average compute 0.010270 is 3.4% of average load 0.300589 LDB: TIME 36439.9 LOAD: AVG 0.300589 MAX 0.326281 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36439.9 LOAD: AVG 0.300589 MAX 0.326281 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36439.9 LOAD: AVG 0.300589 MAX 0.316515 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36439.9 LDB: =============== DONE WITH MIGRATION ================ 36439.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46766500 -325.704 20.9457 -300.175 20.9457 87.8431 -229.915 -300.175 -229.915 -387.318 GPRESSURE: 46766500 -450.839 188.646 -231.96 180.675 125.578 -283.534 -391.587 -316.339 -311.231 PRESSAVG: 46766500 64.6765 29.9195 24.9357 29.9195 -24.5367 -27.7314 24.9357 -27.7314 13.2612 GPRESSAVG: 46766500 62.8565 32.5415 24.8043 30.2452 -24.972 -28.5964 23.5495 -30.6971 13.8638 TIMING: 46766500 CPU: 36439.2, 0.00843143/step Wall: 36439.2, 0.00843143/step, 7.57307 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46766500 1896.2776 10339.5601 6818.4986 80.2274 -67796.2147 -683.4840 0.0000 0.0000 21805.0322 -27540.1028 308.1855 -49345.1349 -27369.8722 308.6848 -208.3929 -212.1639 311811.1787 17.8003 17.2494 PRESSURE: 46767000 558.067 348.524 180.808 348.524 -147.817 172.65 180.808 172.65 338.564 GPRESSURE: 46767000 609.118 260.29 365.303 238.904 -91.0625 114.74 52.0551 216.324 229.371 PRESSAVG: 46767000 -12.0449 29.4598 39.5947 29.4598 33.2614 -30.4248 39.5947 -30.4248 -1.18849 GPRESSAVG: 46767000 -10.942 27.2833 40.1425 29.3732 34.2047 -27.8486 41.403 -28.7353 -1.80359 TIMING: 46767000 CPU: 36443.4, 0.00838129/step Wall: 36443.4, 0.00838129/step, 7.52686 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46767000 1897.2973 10294.5113 6806.0402 88.2339 -67418.7407 -783.8542 0.0000 0.0000 22048.6640 -27067.8483 311.6289 -49116.5123 -26894.7285 309.6857 249.6051 249.1424 311786.4396 6.6760 7.1531 PRESSURE: 46767500 484.996 -52.7833 -130.363 -52.7833 -282.655 276.021 -130.363 276.021 245.601 GPRESSURE: 46767500 314.343 -208.263 77.4264 71.8895 -130.907 281.653 16.0871 144.075 244.458 PRESSAVG: 46767500 0.532251 68.6189 -17.9809 68.6189 2.67205 -29.9384 -17.9809 -29.9384 -39.0814 GPRESSAVG: 46767500 0.430531 69.9842 -16.8998 68.5877 2.33593 -31.5595 -16.0609 -29.5802 -38.3161 TIMING: 46767500 CPU: 36447.7, 0.0084501/step Wall: 36447.7, 0.0084501/step, 7.58748 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46767500 1856.3208 10498.7189 6843.2139 68.4123 -67838.2239 -272.7112 0.0000 0.0000 21969.9740 -26874.2951 310.5168 -48844.2691 -26700.3856 310.8707 149.3141 142.6314 312623.8669 -11.9590 -11.8499 LDB: ============= START OF LOAD BALANCING ============== 36453 LDB: ============== END OF LOAD BALANCING =============== 36453 LDB: =============== DONE WITH MIGRATION ================ 36453 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36453.3 LDB: Largest compute 1532 load 0.041878 is 14.0% of average load 0.298624 LDB: Average compute 0.010222 is 3.4% of average load 0.298624 LDB: TIME 36453.3 LOAD: AVG 0.298624 MAX 0.32092 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36453.3 LOAD: AVG 0.298624 MAX 0.32092 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36453.3 LOAD: AVG 0.298624 MAX 0.314752 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36453.3 LDB: =============== DONE WITH MIGRATION ================ 36453.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46768000 793.245 -227.328 295.11 -227.328 133.181 316.901 295.11 316.901 347.214 GPRESSURE: 46768000 893.744 -42.5828 310.491 -228.524 262.117 332.973 90.875 296.647 203.997 PRESSAVG: 46768000 -42.5269 88.4935 -5.43986 88.4935 60.4378 -57.0424 -5.43986 -57.0424 11.0929 GPRESSAVG: 46768000 -42.7471 88.2907 -4.50111 88.0046 60.548 -53.7182 -5.66569 -56.9055 9.85274 TIMING: 46768000 CPU: 36451.8, 0.00839402/step Wall: 36451.8, 0.00839402/step, 7.53596 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46768000 1865.2178 10368.4071 6817.9447 75.8106 -67893.2675 -441.4551 0.0000 0.0000 22104.4750 -27102.8675 312.4178 -49207.3425 -26923.0527 311.7490 424.5466 453.2861 311336.5118 9.6679 9.2179 PRESSURE: 46768500 178.66 123.511 -48.7886 123.511 -47.2641 -188.567 -48.7886 -188.567 -56.6888 GPRESSURE: 46768500 225.218 -102.839 83.2618 -75.5541 101.629 -212.723 79.9774 10.8366 -230.867 PRESSAVG: 46768500 3.64918 60.4882 18.7486 60.4882 14.7465 -2.97996 18.7486 -2.97996 -20.1316 GPRESSAVG: 46768500 4.17947 59.978 17.162 61.647 13.4992 -3.97262 19.7283 -3.94383 -19.2872 TIMING: 46768500 CPU: 36456, 0.00837051/step Wall: 36456, 0.00837051/step, 7.51369 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46768500 1888.4761 10316.1961 6817.8738 94.8603 -67698.8763 -576.4501 0.0000 0.0000 22114.1763 -27043.7438 312.5549 -49157.9201 -26866.1401 311.2705 24.9024 31.9934 312230.5696 -0.5787 -0.5362 PRESSURE: 46769000 -107.677 -338.195 343.668 -338.195 -257.559 -30.905 343.668 -30.905 -509.108 GPRESSURE: 46769000 79.1235 -259.482 435.693 -300.668 -270.652 -93.6289 267.59 114.221 -625.35 PRESSAVG: 46769000 -7.37536 55.5216 -8.9234 55.5216 34.8195 17.3787 -8.9234 17.3787 -30.8008 GPRESSAVG: 46769000 -8.32904 54.6773 -8.25828 55.0306 34.6045 17.8617 -10.7973 18.3154 -30.496 TIMING: 46769000 CPU: 36460.3, 0.00847384/step Wall: 36460.3, 0.00847384/step, 7.60527 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46769000 1914.9545 10381.5374 6855.6124 82.8768 -67741.7878 -656.2225 0.0000 0.0000 21947.4732 -27215.5560 310.1987 -49163.0292 -27043.1476 311.2684 -291.4479 -272.2929 312239.4558 -1.1189 -1.4068 PRESSURE: 46769500 -578.234 -384.194 -70.1844 -384.194 254.388 -144.895 -70.1844 -144.895 -493.956 GPRESSURE: 46769500 -479.85 -408.167 -129.519 -373.316 266.539 54.4192 156.401 -46.6739 -468.495 PRESSAVG: 46769500 -30.2874 -19.6384 13.2925 -19.6384 12.1189 2.94678 13.2925 2.94678 -28.064 GPRESSAVG: 46769500 -30.6274 -19.3684 12.5543 -21.4012 11.3238 3.09706 12.0839 3.2555 -27.4853 TIMING: 46769500 CPU: 36464.5, 0.00841964/step Wall: 36464.5, 0.00841964/step, 7.55546 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46769500 1906.7797 10490.9540 6835.4096 71.5788 -67684.3614 -748.6041 0.0000 0.0000 21946.7314 -27181.5121 310.1883 -49128.2435 -27019.9540 310.4651 -272.6005 -227.2686 311484.7936 -15.4108 -15.5963 LDB: ============= START OF LOAD BALANCING ============== 36466.5 LDB: ============== END OF LOAD BALANCING =============== 36466.5 LDB: =============== DONE WITH MIGRATION ================ 36466.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36466.8 LDB: Largest compute 89 load 0.043549 is 14.5% of average load 0.299498 LDB: Average compute 0.010247 is 3.4% of average load 0.299498 LDB: TIME 36466.8 LOAD: AVG 0.299498 MAX 0.319764 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36466.8 LOAD: AVG 0.299498 MAX 0.319764 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36466.8 LOAD: AVG 0.299498 MAX 0.315856 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36466.8 LDB: =============== DONE WITH MIGRATION ================ 36466.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46770000 WRITING COORDINATES TO RESTART FILE AT STEP 46770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46770000 -12.1569 166.394 -146.432 166.394 51.9757 8.2876 -146.432 8.2876 -522.105 GPRESSURE: 46770000 -22.3164 12.5201 -345.216 38.0296 44.7043 -3.32785 -172.394 66.9885 -455.72 PRESSAVG: 46770000 -37.1989 37.8956 33.0179 37.8956 39.1634 14.8213 33.0179 14.8213 -11.0515 GPRESSAVG: 46770000 -37.6766 39.3038 31.1703 38.6018 40.8183 15.239 35.5478 14.3784 -11.7957 TIMING: 46770000 CPU: 36468.7, 0.00848938/step Wall: 36468.7, 0.00848938/step, 7.61686 hours remaining, 3875.238281 MB of memory 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 1906.0546 10369.4208 6806.8545 93.2738 -67779.8834 -610.9679 0.0000 0.0000 21966.3840 -27248.8636 310.4660 -49215.2476 -27074.1620 310.2937 -160.7621 -144.4441 310652.7178 -3.0290 -2.8847 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46770000 PRESSURE: 46770500 -94.9018 91.9607 -123.89 91.9607 -366.076 442.858 -123.89 442.858 199.283 GPRESSURE: 46770500 -9.83669 -13.0653 14.2447 263.037 -443.006 523.325 -100.164 259.466 276.981 PRESSAVG: 46770500 -54.0578 58.2901 -3.31938 58.2901 -33.1706 20.432 -3.31938 20.432 1.47883 GPRESSAVG: 46770500 -55.4632 57.7245 -1 58.8088 -31.6729 21.2205 -5.22093 20.0712 2.58456 TIMING: 46770500 CPU: 36473, 0.00846087/step Wall: 36473, 0.00846087/step, 7.5901 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46770500 1799.1908 10357.3759 6823.7591 68.8504 -67672.3294 -835.7212 0.0000 0.0000 22069.6502 -27389.2243 311.9255 -49458.8745 -27214.0923 310.1708 -87.2317 -58.6205 310697.7385 -28.5832 -28.1838 PRESSURE: 46771000 312.163 132.166 312.636 132.166 -602.46 -240.007 312.636 -240.007 242.349 GPRESSURE: 46771000 252.654 182.307 193.649 78.5272 -527.056 -223.046 114.261 -26.0119 286.366 PRESSAVG: 46771000 -8.48215 -10.3391 11.3888 -10.3391 -48.3758 51.5916 11.3888 51.5916 4.56874 GPRESSAVG: 46771000 -8.60358 -8.1543 10.0602 -12.1645 -47.646 51.5474 11.6789 52.5756 3.33128 TIMING: 46771000 CPU: 36477.2, 0.00842867/step Wall: 36477.2, 0.00842867/step, 7.56005 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46771000 1841.2085 10365.9849 6869.4702 81.0315 -67877.7859 -728.0498 0.0000 0.0000 22013.9646 -27434.1761 311.1385 -49448.1407 -27260.0782 309.0773 -15.9828 3.9882 310681.3072 -17.4297 -17.6394 LDB: ============= START OF LOAD BALANCING ============== 36480 LDB: ============== END OF LOAD BALANCING =============== 36480 LDB: =============== DONE WITH MIGRATION ================ 36480 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36480.3 LDB: Largest compute 2942 load 0.042130 is 14.0% of average load 0.299931 LDB: Average compute 0.010228 is 3.4% of average load 0.299931 LDB: TIME 36480.3 LOAD: AVG 0.299931 MAX 0.326709 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36480.3 LOAD: AVG 0.299931 MAX 0.326709 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36480.3 LOAD: AVG 0.299931 MAX 0.316393 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36480.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 36480.3 PRESSURE: 46771500 -129.85 -418.944 -118.546 -418.944 212.985 291.119 -118.546 291.119 -262.945 GPRESSURE: 46771500 -115.855 -449.084 -74.6598 -758.967 201.348 304.529 -201.254 338.164 -225.347 PRESSAVG: 46771500 -77.7568 -0.497906 28.7951 -0.497906 102.717 -25.1595 28.7951 -25.1595 -5.08105 GPRESSAVG: 46771500 -79.8286 -0.871416 28.5808 -1.06965 104.898 -24.5079 30.1173 -26.434 -3.67293 TIMING: 46771500 CPU: 36481.4, 0.00841682/step Wall: 36481.4, 0.00841682/step, 7.54825 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46771500 1838.8938 10242.5873 6879.5254 81.4654 -68149.8457 -561.5373 0.0000 0.0000 21913.4604 -27755.4507 309.7180 -49668.9111 -27582.3681 309.5456 -59.9365 -46.6178 310641.1190 6.6263 7.1320 PRESSURE: 46772000 -305.806 127.594 -316.935 127.594 -656.655 109.06 -316.935 109.06 -339.34 GPRESSURE: 46772000 -287.917 94.435 -301.923 -60.0812 -607.018 91.6236 -320.118 142.224 -401.102 PRESSAVG: 46772000 -53.42 -118.198 -39.8947 -118.198 83.7554 -22.5948 -39.8947 -22.5948 -21.3653 GPRESSAVG: 46772000 -53.3506 -119.37 -41.2054 -118.846 84.9471 -24.4604 -37.1824 -22.6944 -21.374 TIMING: 46772000 CPU: 36485.6, 0.00841368/step Wall: 36485.6, 0.00841368/step, 7.54426 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46772000 1894.9279 10424.5772 6843.9959 90.1930 -67850.8085 -745.7004 0.0000 0.0000 21806.3377 -27536.4774 308.2040 -49342.8151 -27368.3771 309.2288 -433.9334 -432.0126 310579.3199 2.9900 3.4075 PRESSURE: 46772500 -126.526 258.293 29.6489 258.293 -7.06779 -102.53 29.6489 -102.53 237.258 GPRESSURE: 46772500 -9.62125 472.06 12.7637 216.374 -46.015 -136.593 48.3358 10.2556 208.663 PRESSAVG: 46772500 -35.8566 44.669 -8.15979 44.669 33.9399 -17.3937 -8.15979 -17.3937 25.2841 GPRESSAVG: 46772500 -34.3618 44.4835 -7.93417 46.6724 33.7883 -15.1526 -9.25518 -17.682 24.3236 TIMING: 46772500 CPU: 36489.8, 0.00842427/step Wall: 36489.8, 0.00842427/step, 7.55259 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46772500 1808.2846 10233.3287 6841.2193 82.0400 -67661.9755 -761.6297 0.0000 0.0000 22166.3600 -27292.3726 313.2924 -49458.7326 -27115.7030 309.6787 34.5548 51.0088 311578.7987 7.7891 7.9167 LDB: ============= START OF LOAD BALANCING ============== 36493.4 LDB: ============== END OF LOAD BALANCING =============== 36493.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 36493.4 LDB: ============= START OF LOAD BALANCING ============== 36493.8 LDB: Largest compute 1378 load 0.040774 is 13.7% of average load 0.298091 LDB: Average compute 0.010179 is 3.4% of average load 0.298091 LDB: TIME 36493.8 LOAD: AVG 0.298091 MAX 0.326521 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36493.8 LOAD: AVG 0.298091 MAX 0.326521 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36493.8 LOAD: AVG 0.298091 MAX 0.31404 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36493.8 LDB: =============== DONE WITH MIGRATION ================ 36493.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46773000 -96.7625 -169.786 -220.102 -169.786 252.596 -362.871 -220.102 -362.871 -119.786 GPRESSURE: 46773000 -41.4316 47.6812 -159.548 -155.331 360.962 -339.4 -329.35 -304.734 -181.519 PRESSAVG: 46773000 -17.2665 15.7891 67.5318 15.7891 -49.5549 -3.80945 67.5318 -3.80945 -1.07215 GPRESSAVG: 46773000 -17.2474 15.0808 68.5861 15.2539 -49.1597 -2.71341 64.9306 -2.64705 -0.885491 TIMING: 46773000 CPU: 36494, 0.00842357/step Wall: 36494, 0.00842357/step, 7.5508 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46773000 1908.4794 10346.0285 6951.4103 88.2009 -67812.2010 -575.1122 0.0000 0.0000 21841.1811 -27252.0130 308.6964 -49093.1942 -27086.4722 311.3875 12.0156 46.0038 310385.6699 -22.6312 -22.4309 PRESSURE: 46773500 -406.87 263.978 -141.142 263.978 -15.9768 -52.6981 -141.142 -52.6981 -323.288 GPRESSURE: 46773500 -395.439 29.7272 -177.288 157.803 18.467 87.5876 -101.891 -80.527 -297.165 PRESSAVG: 46773500 -11.264 43.9393 -3.17775 43.9393 38.8912 16.5649 -3.17775 16.5649 20.1667 GPRESSAVG: 46773500 -13.9391 41.9162 -1.86166 43.6517 39.3517 16.7389 -1.43276 12.6776 19.6677 TIMING: 46773500 CPU: 36498.2, 0.00844202/step Wall: 36498.2, 0.00844202/step, 7.56616 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46773500 1904.0685 10353.9910 6874.4871 74.0323 -67819.5182 -537.2544 0.0000 0.0000 21990.0880 -27160.1057 310.8010 -49150.1937 -26990.1238 311.3638 -248.7118 -224.7124 309926.6121 15.9313 15.0268 PRESSURE: 46774000 -495.867 334.212 -159.736 334.212 -110.91 418.435 -159.736 418.435 -501.958 GPRESSURE: 46774000 -711.204 540.231 -218.82 280.53 -29.5747 417.1 -86.8977 374.431 -369.94 PRESSAVG: 46774000 9.41765 -9.7583 32.9417 -9.7583 46.7229 28.3776 32.9417 28.3776 29.9187 GPRESSAVG: 46774000 10.5105 -7.16701 32.9144 -11.0353 45.1131 25.1002 32.7919 29.5854 30.497 TIMING: 46774000 CPU: 36502.5, 0.00849583/step Wall: 36502.5, 0.00849583/step, 7.6132 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46774000 1866.4391 10381.7307 6804.3930 79.2805 -67718.5149 -575.7675 0.0000 0.0000 21771.9358 -27390.5033 307.7177 -49162.4391 -27210.8697 310.3116 -369.5781 -370.2394 311980.1810 28.6864 28.7069 LDB: ============= START OF LOAD BALANCING ============== 36507 LDB: ============== END OF LOAD BALANCING =============== 36507 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 36507 LDB: ============= START OF LOAD BALANCING ============== 36507.3 LDB: Largest compute 89 load 0.043272 is 14.4% of average load 0.300573 LDB: Average compute 0.010227 is 3.4% of average load 0.300573 LDB: TIME 36507.3 LOAD: AVG 0.300573 MAX 0.325562 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36507.3 LOAD: AVG 0.300573 MAX 0.325562 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36507.3 LOAD: AVG 0.300573 MAX 0.316986 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36507.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 36507.3 PRESSURE: 46774500 753.563 -28.5681 -327.37 -28.5681 361.925 -296.55 -327.37 -296.55 439.542 GPRESSURE: 46774500 884.441 -314.921 -274.746 -72.4953 355.829 -133.602 -441.512 -235.899 395.917 PRESSAVG: 46774500 33.9612 -28.9193 12.0495 -28.9193 -22.673 42.69 12.0495 42.69 46.7762 GPRESSAVG: 46774500 34.1031 -26.4512 9.82448 -27.3798 -22.0473 43.5231 11.8225 43.116 45.4427 TIMING: 46774500 CPU: 36506.7, 0.00846693/step Wall: 36506.7, 0.00846693/step, 7.58613 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46774500 1887.9930 10332.0095 6772.7058 96.5211 -68186.3840 -389.2441 0.0000 0.0000 21849.1904 -27637.2083 308.8096 -49486.3987 -27466.0460 309.2272 518.3433 545.3957 310629.0875 19.3548 19.1662 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 989.51 83.8991 -191.32 83.8991 -33.0731 -310.509 -191.32 -310.509 323.92 GPRESSURE: 46775000 772.699 137.971 -242.034 129.388 51.874 -305.357 -78.9218 -289.426 546.156 PRESSAVG: 46775000 3.7487 -24.0554 22.0081 -24.0554 -8.09739 -6.31402 22.0081 -6.31402 -5.80944 GPRESSAVG: 46775000 4.41265 -24.8021 21.4483 -20.7669 -7.49073 -4.10563 22.5013 -5.62227 -5.22013 TIMING: 46775000 CPU: 36510.9, 0.00843291/step Wall: 36510.9, 0.00843291/step, 7.55449 hours remaining, 3875.238281 MB of memory 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 1874.4606 10330.0514 6786.0692 81.4721 -68175.0057 -407.1564 0.0000 0.0000 21942.5833 -27567.5254 310.1296 -49510.1087 -27397.1426 308.4271 426.7856 456.9098 309453.8892 -3.3860 -2.7661 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46775000 PRESSURE: 46775500 -771.558 62.6872 -184.092 62.6872 -358.169 -417.087 -184.092 -417.087 -302.25 GPRESSURE: 46775500 -699.128 170.108 -105.691 94.3279 -515.562 -521.904 -28.5912 -369.924 -240.012 PRESSAVG: 46775500 -55.4069 10.2574 -4.47035 10.2574 35.3945 -73.5234 -4.47035 -73.5234 -4.56265 GPRESSAVG: 46775500 -55.2844 8.73656 -5.59627 8.95713 35.3802 -74.657 -2.74596 -73.2594 -3.20133 TIMING: 46775500 CPU: 36515.1, 0.00841569/step Wall: 36515.1, 0.00841569/step, 7.53789 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46775500 1840.9124 10290.6324 6795.0021 68.8447 -68054.8923 -483.8217 0.0000 0.0000 21705.1801 -27838.1423 306.7742 -49543.3225 -27668.4295 308.0280 -477.3257 -484.9008 311440.8497 -8.1917 -7.7018 LDB: ============= START OF LOAD BALANCING ============== 36520.5 LDB: ============== END OF LOAD BALANCING =============== 36520.5 LDB: =============== DONE WITH MIGRATION ================ 36520.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36520.8 LDB: Largest compute 1392 load 0.042592 is 14.2% of average load 0.300150 LDB: Average compute 0.010237 is 3.4% of average load 0.300150 LDB: TIME 36520.8 LOAD: AVG 0.30015 MAX 0.324174 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36520.8 LOAD: AVG 0.30015 MAX 0.324174 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36520.8 LOAD: AVG 0.30015 MAX 0.316538 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36520.8 LDB: =============== DONE WITH MIGRATION ================ 36520.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46776000 39.2672 -143.622 167.493 -143.622 164.088 200.309 167.493 200.309 259.092 GPRESSURE: 46776000 -93.195 8.90434 227.25 -157.889 179.616 116.907 116.585 114.916 406.359 PRESSAVG: 46776000 -55.7037 -23.4983 -0.84585 -23.4983 74.3922 -49.4461 -0.84585 -49.4461 -34.7945 GPRESSAVG: 46776000 -55.468 -24.9105 0.827379 -26.2742 73.2224 -49.1973 -4.61348 -50.1184 -35.2894 TIMING: 46776000 CPU: 36519.4, 0.00848034/step Wall: 36519.4, 0.00848034/step, 7.59462 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46776000 1856.3299 10295.2474 6811.9829 85.9321 -67612.6992 -743.6183 0.0000 0.0000 21884.6930 -27422.1323 309.3114 -49306.8252 -27257.6561 309.4662 154.1489 164.2600 311220.4771 -5.3687 -5.8450 PRESSURE: 46776500 211.051 -267.862 -111.28 -267.862 589.551 65.9838 -111.28 65.9838 533.309 GPRESSURE: 46776500 251.012 -104.087 -44.6875 -201.623 775.968 23.9461 -167.757 -126.816 348.404 PRESSAVG: 46776500 26.4282 8.89976 56.7509 8.89976 6.70672 7.73834 56.7509 7.73834 1.76004 GPRESSAVG: 46776500 27.5425 8.25847 55.8176 11.1478 5.85137 5.29315 56.9595 10.9093 -0.309195 TIMING: 46776500 CPU: 36523.6, 0.00842057/step Wall: 36523.6, 0.00842057/step, 7.53992 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46776500 1798.9442 10202.8176 6814.8495 81.5100 -67918.5089 -515.2947 0.0000 0.0000 22086.5647 -27449.1177 312.1646 -49535.6823 -27269.9633 309.6171 444.6371 458.4614 310197.1838 11.6317 11.0282 PRESSURE: 46777000 -510.562 -158.524 -436.163 -158.524 146.288 -145.748 -436.163 -145.748 365.28 GPRESSURE: 46777000 -541.534 -75.0034 -396.926 -143.359 355.46 -209.166 -506.213 61.4648 251.406 PRESSAVG: 46777000 1.78703 -49.3477 6.4654 -49.3477 42.2969 -9.40844 6.4654 -9.40844 21.2798 GPRESSAVG: 46777000 1.8076 -46.5332 5.91866 -50.5785 41.8752 -8.33331 6.58563 -9.40206 21.9022 TIMING: 46777000 CPU: 36527.8, 0.00848683/step Wall: 36527.8, 0.00848683/step, 7.59807 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46777000 1870.2079 10440.8853 6875.3096 68.0331 -67578.2530 -720.6890 0.0000 0.0000 21870.5183 -27173.9878 309.1111 -49044.5061 -27008.0518 310.5250 0.3352 21.7774 311413.1578 21.7879 21.8616 PRESSURE: 46777500 155.209 269.833 65.8261 269.833 -35.7257 -104.776 65.8261 -104.776 -74.4088 GPRESSURE: 46777500 124.486 -1.57069 39.7148 557.827 47.3008 -221.068 9.16694 45.7793 -94.7684 PRESSAVG: 46777500 -99.2967 44.7563 50.0713 44.7563 34.6496 -6.57419 50.0713 -6.57419 36.8071 GPRESSAVG: 46777500 -97.4051 43.9899 49.7961 44.4753 34.2856 -8.96717 51.4412 -6.15865 36.2566 TIMING: 46777500 CPU: 36532, 0.00843574/step Wall: 36532, 0.00843574/step, 7.55116 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46777500 1882.8080 10327.8220 6827.9209 85.2617 -67616.4939 -827.0019 0.0000 0.0000 22014.9313 -27304.7519 311.1522 -49319.6832 -27137.7811 310.4498 15.0247 25.6727 311201.9536 -9.2800 -8.9543 LDB: ============= START OF LOAD BALANCING ============== 36534 LDB: ============== END OF LOAD BALANCING =============== 36534 LDB: =============== DONE WITH MIGRATION ================ 36534 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36534.4 LDB: Largest compute 87 load 0.042293 is 14.1% of average load 0.300156 LDB: Average compute 0.010249 is 3.4% of average load 0.300156 LDB: TIME 36534.4 LOAD: AVG 0.300156 MAX 0.320014 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36534.4 LOAD: AVG 0.300156 MAX 0.320014 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36534.4 LOAD: AVG 0.300156 MAX 0.316661 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36534.4 LDB: =============== DONE WITH MIGRATION ================ 36534.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46778000 390.938 -238.433 60.8781 -238.433 138.154 25.9009 60.8781 25.9009 194.209 GPRESSURE: 46778000 471.288 -481.315 10.6883 -186.958 321.635 -5.07279 61.7856 -18.2768 64.0993 PRESSAVG: 46778000 -77.6891 -31.1758 32.1544 -31.1758 0.138406 6.12281 32.1544 6.12281 23.8215 GPRESSAVG: 46778000 -76.5226 -32.3964 32.2468 -30.9044 0.722394 5.47932 31.7645 5.9455 22.599 TIMING: 46778000 CPU: 36536.3, 0.00853357/step Wall: 36536.3, 0.00853357/step, 7.63755 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46778000 1861.3569 10392.3671 6767.5847 83.6541 -67890.2893 -526.8054 0.0000 0.0000 22076.3902 -27235.7416 312.0208 -49312.1318 -27068.5253 310.3810 241.1005 285.6741 310249.5836 -17.9097 -17.7338 PRESSURE: 46778500 327.724 -196.784 -727.021 -196.784 37.0692 110.399 -727.021 110.399 -105.501 GPRESSURE: 46778500 283.728 -215.627 -543.971 -157.507 62.296 89.6156 -617.409 87.0249 -57.3532 PRESSAVG: 46778500 27.3946 -3.22725 -1.56505 -3.22725 8.9488 -24.3146 -1.56505 -24.3146 -39.9891 GPRESSAVG: 46778500 29.1585 -2.26777 0.435086 -6.0689 7.95093 -24.7053 0.545354 -24.5043 -40.7097 TIMING: 46778500 CPU: 36540.5, 0.00841698/step Wall: 36540.5, 0.00841698/step, 7.53203 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46778500 1930.8356 10284.7560 6797.0739 78.4534 -67639.9092 -595.1678 0.0000 0.0000 22046.2516 -27097.7065 311.5948 -49143.9581 -26928.3810 310.9080 86.4309 96.2236 311979.3401 -1.2152 -1.2001 PRESSURE: 46779000 368.262 287.742 -95.7041 287.742 385.788 165.459 -95.7041 165.459 449.044 GPRESSURE: 46779000 502.206 269.758 -40.7482 145.197 352.327 60.6934 -228.087 50.4853 459.965 PRESSAVG: 46779000 -4.28165 43.9797 71.9671 43.9797 25.3517 -49.1388 71.9671 -49.1388 14.5985 GPRESSAVG: 46779000 -4.82063 44.486 72.5705 44.3359 24.0643 -48.9738 68.506 -47.9265 16.1627 TIMING: 46779000 CPU: 36544.8, 0.00846433/step Wall: 36544.8, 0.00846433/step, 7.57323 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46779000 1939.4632 10354.2392 6837.8768 83.2202 -67590.7466 -651.9178 0.0000 0.0000 21947.9575 -27079.9076 310.2056 -49027.8650 -26916.7660 311.2952 401.0313 438.1658 310627.0432 11.8895 11.8021 LDB: ============= START OF LOAD BALANCING ============== 36547.6 LDB: ============== END OF LOAD BALANCING =============== 36547.6 LDB: =============== DONE WITH MIGRATION ================ 36547.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36547.9 LDB: Largest compute 2942 load 0.043072 is 14.4% of average load 0.298916 LDB: Average compute 0.010213 is 3.4% of average load 0.298916 LDB: TIME 36547.9 LOAD: AVG 0.298916 MAX 0.320427 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36547.9 LOAD: AVG 0.298916 MAX 0.320427 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36547.9 LOAD: AVG 0.298916 MAX 0.31532 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36547.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 36547.9 PRESSURE: 46779500 435.112 -109.976 327.003 -109.976 -213.551 514.349 327.003 514.349 553.76 GPRESSURE: 46779500 389.333 33.186 264.306 -58.1876 -4.17876 362.638 421.03 537.192 463.237 PRESSAVG: 46779500 31.284 -7.94818 21.4322 -7.94818 -17.7217 6.36423 21.4322 6.36423 -7.36213 GPRESSAVG: 46779500 29.5226 -9.23008 21.9112 -8.15972 -16.1128 3.66016 21.7458 8.16425 -8.13721 TIMING: 46779500 CPU: 36549, 0.00845519/step Wall: 36549, 0.00845519/step, 7.56387 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46779500 1863.0380 10362.4028 6821.4171 81.0544 -67571.6139 -743.5361 0.0000 0.0000 21854.4953 -27332.7423 308.8846 -49187.2377 -27170.1793 310.5274 258.4405 282.7970 310741.1573 2.0667 1.7575 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 121.976 235.584 -381.238 235.584 130.246 -80.8802 -381.238 -80.8802 394.314 GPRESSURE: 46780000 -32.4052 132.16 -387.733 331.846 181.437 -232.374 -209.22 0.509761 482.491 PRESSAVG: 46780000 2.49709 -30.6463 18.1092 -30.6463 -8.52099 -7.42937 18.1092 -7.42937 32.2512 GPRESSAVG: 46780000 3.11401 -33.6466 19.7307 -30.1979 -8.64717 -7.81288 20.6441 -8.8105 32.7933 TIMING: 46780000 CPU: 36553.2, 0.00848859/step Wall: 36553.2, 0.00848859/step, 7.59258 hours remaining, 3875.238281 MB of memory 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 1886.9951 10326.6423 6879.1615 81.0695 -67795.1568 -585.4989 0.0000 0.0000 21930.9510 -27275.8363 309.9652 -49206.7873 -27107.5399 309.5730 215.5120 210.5077 310590.2837 8.7424 9.0867 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46780000 PRESSURE: 46780500 115.42 -187.109 26.6815 -187.109 307.66 -229.288 26.6815 -229.288 -306.6 GPRESSURE: 46780500 154.185 -168.216 62.8803 -122.824 318.276 -319.547 -13.3576 -241.308 -304.101 PRESSAVG: 46780500 -50.4207 6.45336 20.6608 6.45336 28.2606 6.55503 20.6608 6.55503 0.842902 GPRESSAVG: 46780500 -52.6266 7.11985 20.2045 6.39616 27.4377 5.5867 20.1391 7.12234 0.390276 TIMING: 46780500 CPU: 36557.5, 0.00855887/step Wall: 36557.5, 0.00855887/step, 7.65425 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46780500 1873.7565 10315.7407 6898.7376 77.1640 -67859.5304 -551.7488 0.0000 0.0000 21870.6691 -27375.2112 309.1132 -49245.8803 -27204.0682 309.7759 38.8268 56.1199 311844.4412 -7.1058 -8.2662 LDB: ============= START OF LOAD BALANCING ============== 36561.2 LDB: ============== END OF LOAD BALANCING =============== 36561.2 LDB: =============== DONE WITH MIGRATION ================ 36561.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36561.5 LDB: Largest compute 2942 load 0.045712 is 15.3% of average load 0.299661 LDB: Average compute 0.010201 is 3.4% of average load 0.299661 LDB: TIME 36561.5 LOAD: AVG 0.299661 MAX 0.329191 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36561.5 LOAD: AVG 0.299661 MAX 0.329191 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36561.5 LOAD: AVG 0.299661 MAX 0.315866 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36561.5 LDB: =============== DONE WITH MIGRATION ================ 36561.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46781000 -62.6957 129.074 -84.0026 129.074 566.127 -86.1419 -84.0026 -86.1419 -162.179 GPRESSURE: 46781000 19.1181 -54.521 -277.841 177.308 614.263 -134.681 -47.2826 -34.6551 -198.886 PRESSAVG: 46781000 -43.5629 -6.06786 20.7486 -6.06786 4.2872 -8.7136 20.7486 -8.7136 8.10528 GPRESSAVG: 46781000 -42.9866 -5.12563 21.4555 -9.12328 4.01829 -10.2917 22.4172 -8.22188 8.28822 TIMING: 46781000 CPU: 36561.7, 0.00845057/step Wall: 36561.7, 0.00845057/step, 7.55622 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46781000 1871.1056 10245.1781 6852.0446 95.1305 -67810.2576 -537.8130 0.0000 0.0000 22009.3657 -27275.2462 311.0735 -49284.6119 -27102.9025 309.7934 113.7506 144.8318 311868.0610 -10.3901 -10.2267 PRESSURE: 46781500 -621.281 -486.406 -98.3159 -486.406 -508.407 47.9513 -98.3159 47.9513 -114.006 GPRESSURE: 46781500 -494.416 -218.032 -148.762 -395.361 -589.785 105.222 -186.876 -57.1593 1.11478 PRESSAVG: 46781500 -48.7088 18.9982 -5.39681 18.9982 22.3287 25.4533 -5.39681 25.4533 -8.05999 GPRESSAVG: 46781500 -46.8521 19.4289 -4.33056 20.2536 22.4696 27.2389 -4.60151 23.9739 -9.26128 TIMING: 46781500 CPU: 36565.9, 0.00839904/step Wall: 36565.9, 0.00839904/step, 7.50898 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46781500 1848.5843 10312.8242 6871.3282 82.4566 -67415.0452 -820.5069 0.0000 0.0000 22025.1147 -27095.2442 311.2961 -49120.3589 -26914.9881 310.3985 -414.5647 -361.0288 312348.7438 -11.4800 -11.2146 PRESSURE: 46782000 728.726 378.783 614.827 378.783 -61.5869 143.622 614.827 143.622 349.241 GPRESSURE: 46782000 607.016 428.359 602.403 555.649 24.0095 264.932 451.834 33.724 456.464 PRESSAVG: 46782000 -19.9275 19.3814 21.2472 19.3814 32.6527 39.3744 21.2472 39.3744 9.05896 GPRESSAVG: 46782000 -21.4085 21.548 20.5969 18.5465 32.2584 39.0653 22.6976 38.8928 10.3113 TIMING: 46782000 CPU: 36570.1, 0.00842951/step Wall: 36570.1, 0.00842951/step, 7.53504 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46782000 1916.0496 10428.2398 6794.2554 93.0461 -67839.4787 -415.2812 0.0000 0.0000 22133.7260 -26889.4429 312.8312 -49023.1690 -26707.6304 312.4047 338.7934 362.4963 309888.2813 7.2614 7.0537 LDB: ============= START OF LOAD BALANCING ============== 36574.6 LDB: ============== END OF LOAD BALANCING =============== 36574.6 LDB: =============== DONE WITH MIGRATION ================ 36574.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36575 LDB: Largest compute 2942 load 0.042966 is 14.4% of average load 0.299208 LDB: Average compute 0.010204 is 3.4% of average load 0.299208 LDB: TIME 36575 LOAD: AVG 0.299208 MAX 0.322367 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36575 LOAD: AVG 0.299208 MAX 0.322367 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36575 LOAD: AVG 0.299208 MAX 0.314966 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36575 LDB: =============== DONE WITH MIGRATION ================ 36575 Info: useSync: 1 useProxySync: 0 PRESSURE: 46782500 -178.987 335.232 108.293 335.232 -624.667 134.099 108.293 134.099 167.952 GPRESSURE: 46782500 -170.223 309.431 227.638 272.001 -600.786 257.775 -119.663 154.664 151.23 PRESSAVG: 46782500 -42.3563 7.14608 17.4115 7.14608 95.4694 68.0325 17.4115 68.0325 -7.14241 GPRESSAVG: 46782500 -40.2942 10.0608 16.092 4.74835 95.0707 69.3209 18.1473 69.8194 -5.22625 TIMING: 46782500 CPU: 36574.4, 0.00843358/step Wall: 36574.4, 0.00843358/step, 7.53752 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46782500 1926.4632 10407.8115 6861.4816 76.2909 -67514.3030 -727.5518 0.0000 0.0000 22009.2893 -26960.5183 311.0724 -48969.8076 -26782.2739 312.3602 -211.9009 -206.5929 311460.6641 15.3236 16.5167 PRESSURE: 46783000 -452.719 61.4237 -225.447 61.4237 -335.412 195.763 -225.447 195.763 -454.158 GPRESSURE: 46783000 -316.282 24.0784 -254.692 125.077 -341.685 126.788 -161.133 73.4902 -504.904 PRESSAVG: 46783000 -11.0062 13.5822 -10.746 13.5822 13.8923 36.6532 -10.746 36.6532 -9.78666 GPRESSAVG: 46783000 -11.9348 12.0824 -10.8532 13.3407 15.0207 34.5079 -10.4007 35.5737 -10.7315 TIMING: 46783000 CPU: 36578.6, 0.00838648/step Wall: 36578.6, 0.00838648/step, 7.49425 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46783000 1917.6846 10340.1100 6899.1433 87.0820 -67864.5917 -641.2735 0.0000 0.0000 21957.9610 -27303.8843 310.3470 -49261.8453 -27119.2136 311.3377 -414.0963 -387.6234 310748.0249 -2.3002 -2.5485 PRESSURE: 46783500 70.9476 117.539 379.238 117.539 -60.1379 -179.99 379.238 -179.99 -25.7387 GPRESSURE: 46783500 49.7914 123.759 263.654 159.162 44.4197 -76.5788 192.931 -15.227 -25.06 PRESSAVG: 46783500 -81.4583 -14.6846 3.98058 -14.6846 24.6386 57.986 3.98058 57.986 -31.9438 GPRESSAVG: 46783500 -80.2554 -15.5836 2.67792 -11.2918 25.1349 59.6554 2.37143 57.8957 -33.1006 TIMING: 46783500 CPU: 36582.8, 0.0084685/step Wall: 36582.8, 0.0084685/step, 7.56637 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46783500 1859.7484 10185.1680 6850.6930 99.4763 -67768.6510 -755.7345 0.0000 0.0000 22121.6482 -27407.6516 312.6605 -49529.2998 -27236.2450 310.0107 -4.9763 23.0504 309670.8582 -29.5879 -29.4071 LDB: ============= START OF LOAD BALANCING ============== 36588.2 LDB: ============== END OF LOAD BALANCING =============== 36588.2 LDB: =============== DONE WITH MIGRATION ================ 36588.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36588.5 LDB: Largest compute 2961 load 0.044857 is 14.9% of average load 0.300191 LDB: Average compute 0.010244 is 3.4% of average load 0.300191 LDB: TIME 36588.5 LOAD: AVG 0.300191 MAX 0.332591 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36588.5 LOAD: AVG 0.300191 MAX 0.332591 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36588.5 LOAD: AVG 0.300191 MAX 0.316476 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36588.5 LDB: =============== DONE WITH MIGRATION ================ 36588.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46784000 -374.375 169.65 -355.969 169.65 -306.577 131.181 -355.969 131.181 236.663 GPRESSURE: 46784000 -303.931 355.843 -207.798 305.73 -360.066 139.128 -524.858 -68.198 202.932 PRESSAVG: 46784000 -10.5555 -1.22654 10.9179 -1.22654 41.8071 14.1005 10.9179 14.1005 -18.2729 GPRESSAVG: 46784000 -10.4239 0.0311845 10.8918 -3.64038 43.8066 14.0142 12.1345 14.4751 -19.1834 TIMING: 46784000 CPU: 36587, 0.00849652/step Wall: 36587, 0.00849652/step, 7.59022 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46784000 1905.5207 10327.7165 6887.3108 87.6870 -67738.3102 -534.7194 0.0000 0.0000 22005.2358 -27059.5588 311.0151 -49064.7946 -26886.6566 310.6034 -148.0962 -153.6885 312214.4975 4.3262 4.7331 PRESSURE: 46784500 25.3862 -283.518 -6.54527 -283.518 -280.295 179.966 -6.54527 179.966 -317.432 GPRESSURE: 46784500 8.42003 -298.924 -16.1354 -284.172 -271.381 157.959 -47.6905 38.5999 -271.813 PRESSAVG: 46784500 -57.621 46.9259 -20.3831 46.9259 8.82633 22.7456 -20.3831 22.7456 6.21556 GPRESSAVG: 46784500 -57.8892 43.9451 -19.3622 46.876 10.0914 23.4558 -20.7184 22.3569 6.72343 TIMING: 46784500 CPU: 36591.2, 0.00839798/step Wall: 36591.2, 0.00839798/step, 7.50103 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46784500 1892.1055 10411.5901 6840.6188 79.8399 -67772.0098 -581.3846 0.0000 0.0000 21881.3430 -27247.8972 309.2641 -49129.2401 -27078.2939 311.0997 -190.7802 -178.2577 312311.9938 -14.1930 -13.6915 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 -236.265 45.2073 474.898 45.2073 104.207 -159.017 474.898 -159.017 -300.464 GPRESSURE: 46785000 -158.723 -39.2282 584.857 -27.3038 104.496 -122.475 361.665 -108.243 -319.279 PRESSAVG: 46785000 -38.0008 11.9232 -19.2384 11.9232 -13.0416 4.54116 -19.2384 4.54116 -21.0856 GPRESSAVG: 46785000 -39.2087 12.4982 -18.4171 12.4039 -12.8197 4.45794 -19.5199 6.26667 -18.9706 TIMING: 46785000 CPU: 36595.5, 0.00845201/step Wall: 36595.5, 0.00845201/step, 7.54811 hours remaining, 3875.238281 MB of memory 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 1845.5734 10260.4204 6867.4052 86.9159 -67720.1424 -620.7579 0.0000 0.0000 21941.1067 -27339.4787 310.1088 -49280.5854 -27167.3583 309.8371 -144.1738 -124.5019 310314.5742 -24.0427 -23.6663 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46785000 PRESSURE: 46785500 -132.39 600.722 21.3363 600.722 108.836 34.8591 21.3363 34.8591 555.6 GPRESSURE: 46785500 -193.252 433.699 15.7519 537.722 354.538 133.662 -106.521 240.36 500.598 PRESSAVG: 46785500 -1.1291 35.6743 26.8856 35.6743 21.5253 25.4139 26.8856 25.4139 -18.7878 GPRESSAVG: 46785500 0.152246 33.8186 27.4554 36.8728 21.6109 22.2132 28.2616 24.7889 -19.1653 TIMING: 46785500 CPU: 36599.7, 0.00845627/step Wall: 36599.7, 0.00845627/step, 7.55075 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46785500 1836.8747 10332.4516 6806.0584 74.3762 -67836.0114 -617.3423 0.0000 0.0000 21921.1812 -27482.4117 309.8271 -49403.5929 -27300.4317 308.7247 177.3488 220.6281 312275.6009 0.5361 0.8660 LDB: ============= START OF LOAD BALANCING ============== 36601.7 LDB: ============== END OF LOAD BALANCING =============== 36601.7 LDB: =============== DONE WITH MIGRATION ================ 36601.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36602 LDB: Largest compute 1458 load 0.042267 is 14.1% of average load 0.299263 LDB: Average compute 0.010204 is 3.4% of average load 0.299263 LDB: TIME 36602 LOAD: AVG 0.299263 MAX 0.325092 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36602 LOAD: AVG 0.299263 MAX 0.325092 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36602 LOAD: AVG 0.299263 MAX 0.315516 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36602 LDB: =============== DONE WITH MIGRATION ================ 36602 Info: useSync: 1 useProxySync: 0 PRESSURE: 46786000 -273.46 119.893 43.1243 119.893 127.717 414.802 43.1243 414.802 -132.601 GPRESSURE: 46786000 -344.635 218.75 124.921 3.95841 176.823 231.727 33.774 503.714 -9.96076 PRESSAVG: 46786000 -125.065 64.4144 45.499 64.4144 55.8918 -1.297 45.499 -1.297 12.2657 GPRESSAVG: 46786000 -126.772 63.2798 46.1748 62.7033 56.505 -1.35341 45.5669 -0.865115 11.979 TIMING: 46786000 CPU: 36603.9, 0.00841349/step Wall: 36603.9, 0.00841349/step, 7.51137 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46786000 1866.4566 10224.6584 6890.6364 74.3456 -68068.0998 -401.6642 0.0000 0.0000 21948.1045 -27465.5624 310.2077 -49413.6670 -27290.4308 309.2622 -92.7810 -59.2575 312041.8866 -18.9691 -19.4294 PRESSURE: 46786500 115.042 -1.2105 -265.814 -1.2105 584.749 154.166 -265.814 154.166 280.595 GPRESSURE: 46786500 97.5542 -132.297 -293.002 56.4522 592.583 99.5247 -149.432 25.4206 309.739 PRESSAVG: 46786500 -21.4279 33.9179 42.2096 33.9179 21.7603 -16.8345 42.2096 -16.8345 10.5223 GPRESSAVG: 46786500 -21.5221 34.2341 42.2107 34.8551 20.9042 -16.5541 43.3957 -15.0628 9.73884 TIMING: 46786500 CPU: 36608.1, 0.00837264/step Wall: 36608.1, 0.00837264/step, 7.47374 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46786500 1852.8364 10302.9826 6926.1398 80.8266 -67773.5453 -681.7251 0.0000 0.0000 21836.1928 -27456.2922 308.6259 -49292.4850 -27288.6938 309.6111 326.7953 333.2920 310665.5149 3.6182 3.0403 PRESSURE: 46787000 -479.673 -79.6245 -313.195 -79.6245 238.963 -190.004 -313.195 -190.004 -540.376 GPRESSURE: 46787000 -423.587 -68.3693 -198.631 84.7094 186.099 -69.0397 -305.188 -195.678 -576.217 PRESSAVG: 46787000 -56.9689 15.6723 -9.70501 15.6723 56.7724 -56.6236 -9.70501 -56.6236 -16.3553 GPRESSAVG: 46787000 -56.9617 15.7715 -9.25478 16.6732 55.0026 -55.8269 -10.5143 -58.3809 -14.2958 TIMING: 46787000 CPU: 36612.3, 0.00841169/step Wall: 36612.3, 0.00841169/step, 7.50743 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46787000 1898.3182 10363.0699 6847.1987 84.2547 -67744.6430 -697.5456 0.0000 0.0000 21973.5383 -27275.8087 310.5671 -49249.3471 -27103.2005 309.7480 -260.3618 -271.2353 311635.7320 -5.5173 -5.4183 LDB: ============= START OF LOAD BALANCING ============== 36615.1 LDB: ============== END OF LOAD BALANCING =============== 36615.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 36615.1 LDB: ============= START OF LOAD BALANCING ============== 36615.4 LDB: Largest compute 2942 load 0.044309 is 14.8% of average load 0.299090 LDB: Average compute 0.010193 is 3.4% of average load 0.299090 LDB: TIME 36615.4 LOAD: AVG 0.29909 MAX 0.320987 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36615.4 LOAD: AVG 0.29909 MAX 0.320987 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36615.4 LOAD: AVG 0.29909 MAX 0.315048 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36615.4 LDB: =============== DONE WITH MIGRATION ================ 36615.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46787500 -282.723 -373.894 63.8123 -373.894 -369.509 137.277 63.8123 137.277 -329.729 GPRESSURE: 46787500 -231.158 -452.01 152.26 -311.205 -333.521 30.5605 226.763 249.673 -392.249 PRESSAVG: 46787500 -26.6756 13.2985 0.580849 13.2985 2.59208 46.1012 0.580849 46.1012 -5.0622 GPRESSAVG: 46787500 -26.5853 12.314 1.47056 11.1919 5.53008 46.7656 -1.1594 47.0523 -6.36521 TIMING: 46787500 CPU: 36616.5, 0.00837502/step Wall: 36616.5, 0.00837503/step, 7.47355 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46787500 1846.0678 10392.9850 6845.7553 76.5936 -67871.9894 -510.5776 0.0000 0.0000 22010.7552 -27210.4101 311.0931 -49221.1653 -27031.4233 310.4691 -327.3201 -318.9761 311714.7258 -9.7153 -9.1401 PRESSURE: 46788000 481.33 368.964 183.039 368.964 -33.3096 -174.542 183.039 -174.542 363.887 GPRESSURE: 46788000 451.028 303.906 233.939 425.49 75.5789 -88.0954 173.438 -269.81 316.706 PRESSAVG: 46788000 1.44827 12.9604 13.9529 12.9604 35.3125 46.3729 13.9529 46.3729 11.7118 GPRESSAVG: 46788000 1.82208 12.1919 13.0361 13.5373 34.7184 44.9236 13.8887 43.8252 12.3974 TIMING: 46788000 CPU: 36620.7, 0.0084368/step Wall: 36620.7, 0.0084368/step, 7.5275 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46788000 1854.6774 10225.8211 6876.9948 98.4030 -68201.0894 -324.9083 0.0000 0.0000 21995.9722 -27474.1292 310.8842 -49470.1014 -27279.5999 310.3026 270.6358 281.1045 310032.8945 16.1575 16.3126 PRESSURE: 46788500 -864.289 -46.0307 240.267 -46.0307 -71.1387 -452.608 240.267 -452.608 -20.2059 GPRESSURE: 46788500 -811.27 -4.94886 304.667 34.7139 -28.0803 -579.36 208.245 -354.32 31.9122 PRESSAVG: 46788500 -1.47944 9.19735 -8.63604 9.19735 62.3654 -69.9544 -8.63604 -69.9544 9.56432 GPRESSAVG: 46788500 1.72479 11.2791 -8.43263 8.3535 61.0996 -69.1762 -7.5321 -72.1164 8.76971 TIMING: 46788500 CPU: 36624.9, 0.00845688/step Wall: 36624.9, 0.00845688/step, 7.54424 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46788500 1808.6694 10452.3449 6908.3732 84.7527 -67609.1180 -876.1784 0.0000 0.0000 22026.7760 -27204.3803 311.3196 -49231.1562 -27033.3034 309.8743 -318.5445 -269.1459 311581.4381 23.4834 23.8647 LDB: ============= START OF LOAD BALANCING ============== 36628.6 LDB: ============== END OF LOAD BALANCING =============== 36628.6 LDB: =============== DONE WITH MIGRATION ================ 36628.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36628.9 LDB: Largest compute 2961 load 0.041889 is 14.0% of average load 0.299349 LDB: Average compute 0.010227 is 3.4% of average load 0.299349 LDB: TIME 36628.9 LOAD: AVG 0.299349 MAX 0.320285 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36628.9 LOAD: AVG 0.299349 MAX 0.320285 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36628.9 LOAD: AVG 0.299349 MAX 0.315565 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36628.9 LDB: =============== DONE WITH MIGRATION ================ 36628.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46789000 239.26 -73.4861 -288.848 -73.4861 -164.438 129.121 -288.848 129.121 476.418 GPRESSURE: 46789000 310.172 134.293 -223.85 -80.4638 -128.602 145.585 -175.375 -42.6255 461.583 PRESSAVG: 46789000 -44.3519 7.03475 18.4055 7.03475 28.0078 -15.2218 18.4055 -15.2218 16.0433 GPRESSAVG: 46789000 -45.4286 7.60971 18.3964 6.04303 28.228 -13.6934 19.7431 -14.9519 17.3496 TIMING: 46789000 CPU: 36629.1, 0.00842701/step Wall: 36629.1, 0.008427/step, 7.51642 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46789000 1828.8862 10389.6455 6862.0302 70.9571 -67718.7364 -622.8641 0.0000 0.0000 22047.6071 -27142.4743 311.6140 -49190.0815 -26970.8940 310.3582 183.7469 214.3844 311864.9332 -0.1002 0.0497 PRESSURE: 46789500 -236.237 179.62 -333.322 179.62 1.87893 -128.921 -333.322 -128.921 -301.166 GPRESSURE: 46789500 -147.4 225.426 -421.931 -24.5547 -39.6734 -345.793 -452.308 -197.418 -266.02 PRESSAVG: 46789500 -55.836 82.7653 -30.0578 82.7653 56.203 18.1494 -30.0578 18.1494 11.9412 GPRESSAVG: 46789500 -56.3496 81.0031 -28.3862 84.5789 55.3676 16.0064 -30.802 17.444 14.0146 TIMING: 46789500 CPU: 36633.3, 0.00841933/step Wall: 36633.3, 0.00841933/step, 7.50841 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46789500 1896.2362 10223.3466 6798.2281 77.9099 -67794.7014 -612.6218 0.0000 0.0000 22028.0299 -27383.5725 311.3373 -49411.6024 -27204.7258 310.6668 -178.5081 -151.0313 311663.1757 4.1027 4.3442 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 98.4067 344.451 -164.237 344.451 502.441 450.796 -164.237 450.796 -127.868 GPRESSURE: 46790000 200.458 446.297 -277.197 118.045 452.522 332.551 13.0299 292.686 -131.6 PRESSAVG: 46790000 -60.0691 58.9657 -29.9161 58.9657 7.3675 23.2773 -29.9161 23.2773 6.88847 GPRESSAVG: 46790000 -59.3479 59.3176 -31.4148 58.9802 6.94931 23.9929 -27.923 22.9584 6.79409 TIMING: 46790000 CPU: 36637.6, 0.0084865/step Wall: 36637.6, 0.0084865/step, 7.56713 hours remaining, 3875.238281 MB of memory 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 1881.9634 10334.4060 6794.0189 83.1491 -67680.5578 -631.8039 0.0000 0.0000 21898.5045 -27320.3197 309.5066 -49218.8242 -27149.2948 309.7954 157.6600 173.7935 310949.4030 -15.2710 -15.2015 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46790000 LDB: ============= START OF LOAD BALANCING ============== 36642.1 LDB: ============== END OF LOAD BALANCING =============== 36642.1 LDB: =============== DONE WITH MIGRATION ================ 36642.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36642.4 LDB: Largest compute 103 load 0.041864 is 14.0% of average load 0.299830 LDB: Average compute 0.010204 is 3.4% of average load 0.299830 LDB: TIME 36642.4 LOAD: AVG 0.29983 MAX 0.322705 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36642.4 LOAD: AVG 0.29983 MAX 0.322705 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36642.4 LOAD: AVG 0.29983 MAX 0.315953 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36642.4 LDB: =============== DONE WITH MIGRATION ================ 36642.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46790500 -442.537 -11.2077 -137.815 -11.2077 20.7265 47.9168 -137.815 47.9168 63.5369 GPRESSURE: 46790500 -433.202 -9.98922 -66.7424 72.4374 79.7469 78.8474 -337.188 129.748 -39.97 PRESSAVG: 46790500 -5.09442 34.2386 -24.1269 34.2386 25.9771 35.0489 -24.1269 35.0489 -21.3264 GPRESSAVG: 46790500 -6.6244 33.6107 -24.2969 32.7999 28.1283 33.5557 -25.8645 37.9728 -22.2993 TIMING: 46790500 CPU: 36641.8, 0.00843921/step Wall: 36641.8, 0.00843921/step, 7.52379 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46790500 1908.7214 10405.7363 6834.2994 86.2506 -67912.6470 -641.5216 0.0000 0.0000 22115.9279 -27203.2330 312.5796 -49319.1609 -27024.5961 310.7892 -119.4246 -131.1418 311174.9998 -0.1479 -0.2651 PRESSURE: 46791000 555.626 263.275 463.44 263.275 0.22179 -467.987 463.44 -467.987 427.074 GPRESSURE: 46791000 517.571 363.266 436.825 263.949 158.951 -483.747 244.34 -514.591 360.61 PRESSAVG: 46791000 -44.9594 -30.8234 -15.0726 -30.8234 40.4676 -36.6662 -15.0726 -36.6662 14.901 GPRESSAVG: 46791000 -44.7244 -31.2334 -16.413 -31.1907 40.5367 -37.5773 -14.8917 -36.4794 14.7112 TIMING: 46791000 CPU: 36646, 0.00840592/step Wall: 36646, 0.00840592/step, 7.49294 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46791000 1849.3221 10301.9413 6833.9223 82.0870 -67790.0396 -674.5749 0.0000 0.0000 22042.2636 -27355.0781 311.5385 -49397.3417 -27174.5617 310.8073 327.6406 345.7107 311943.7004 3.4697 3.5079 PRESSURE: 46791500 -278.135 -212.86 109.388 -212.86 299.109 206.981 109.388 206.981 156.578 GPRESSURE: 46791500 -168.384 -148.013 256.584 -150.671 221.339 424.936 213.946 -26.7583 156.446 PRESSAVG: 46791500 -33.0007 34.0194 -17.9295 34.0194 14.2764 65.2995 -17.9295 65.2995 3.36725 GPRESSAVG: 46791500 -31.8175 32.6137 -19.6504 32.5426 16.1662 66.1145 -16.7779 62.4897 3.57116 TIMING: 46791500 CPU: 36650.3, 0.00848051/step Wall: 36650.3, 0.00848051/step, 7.55826 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46791500 1869.7502 10410.6386 6788.4093 79.1728 -67674.4268 -643.0123 0.0000 0.0000 22004.8929 -27164.5753 311.0103 -49169.4682 -26993.1129 309.8924 59.1842 69.8005 312123.8672 -5.1190 -4.0267 LDB: ============= START OF LOAD BALANCING ============== 36655.7 LDB: ============== END OF LOAD BALANCING =============== 36655.7 LDB: =============== DONE WITH MIGRATION ================ 36655.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36656 LDB: Largest compute 1458 load 0.041904 is 14.0% of average load 0.299698 LDB: Average compute 0.010230 is 3.4% of average load 0.299698 LDB: TIME 36656 LOAD: AVG 0.299698 MAX 0.33124 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36656 LOAD: AVG 0.299698 MAX 0.33124 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36656 LOAD: AVG 0.299698 MAX 0.316154 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36656 LDB: =============== DONE WITH MIGRATION ================ 36656 Info: useSync: 1 useProxySync: 0 PRESSURE: 46792000 -829.358 481.525 -229.268 481.525 543.436 347.74 -229.268 347.74 -451.004 GPRESSURE: 46792000 -562.297 482.27 -166.407 623.978 422.566 278.501 -118.256 455.487 -538.818 PRESSAVG: 46792000 -128.225 88.8292 -19.3727 88.8292 86.8326 20.8005 -19.3727 20.8005 -27.1564 GPRESSAVG: 46792000 -127.801 91.8373 -19.4357 88.6315 87.3985 21.1987 -19.5227 22.3179 -29.1831 TIMING: 46792000 CPU: 36654.5, 0.00857836/step Wall: 36654.5, 0.00857836/step, 7.64428 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46792000 1834.8745 10232.8280 6892.4339 84.7481 -67590.4240 -673.3790 0.0000 0.0000 21784.3980 -27434.5205 307.8939 -49218.9185 -27265.3532 310.0598 -245.6418 -226.1829 311575.4060 -22.8495 -23.1953 PRESSURE: 46792500 666.82 279.116 -315.694 279.116 320.888 16.0994 -315.694 16.0994 -468.82 GPRESSURE: 46792500 824.429 280.745 -324.192 277.687 357.061 -1.96199 -177.976 117.712 -502.362 PRESSAVG: 46792500 -49.1829 50.5595 79.4068 50.5595 28.0343 -21.5958 79.4068 -21.5958 -3.01946 GPRESSAVG: 46792500 -48.2036 49.4194 79.9075 50.0846 28.3041 -19.1138 81.7017 -22.9432 -3.04293 TIMING: 46792500 CPU: 36658.8, 0.00844972/step Wall: 36658.8, 0.00844971/step, 7.52846 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46792500 1885.4574 10350.4116 6863.8419 75.4130 -67911.4656 -500.2896 0.0000 0.0000 22056.5871 -27180.0441 311.7409 -49236.6313 -27002.7291 309.9329 172.9631 226.3762 311660.8528 -8.0560 -7.6475 PRESSURE: 46793000 -15.3132 47.1121 181.249 47.1121 91.8358 134.164 181.249 134.164 -177.047 GPRESSURE: 46793000 4.77234 -231.503 282.812 5.52482 15.7643 130.23 261.909 -58.4699 -72.076 PRESSAVG: 46793000 -7.63736 45.6559 39.0671 45.6559 -8.78886 -15.7849 39.0671 -15.7849 -9.53707 GPRESSAVG: 46793000 -6.61825 43.9075 39.2929 45.6016 -9.67987 -17.1763 38.721 -17.7944 -8.41006 TIMING: 46793000 CPU: 36663, 0.00838804/step Wall: 36663, 0.00838804/step, 7.47235 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46793000 1863.1919 10275.5787 6856.9016 80.7914 -67782.7465 -439.6693 0.0000 0.0000 22135.1367 -27010.8155 312.8511 -49145.9521 -26840.1528 310.2825 -33.5082 -17.1798 312349.0566 -8.6544 -8.2361 PRESSURE: 46793500 27.3489 -7.52447 50.1621 -7.52447 -41.068 -32.4508 50.1621 -32.4508 -21.989 GPRESSURE: 46793500 21.3164 16.5757 -139.352 -90.9641 -75.3042 -68.8231 190.467 -161.024 96.3409 PRESSAVG: 46793500 -11.0659 9.87735 57.9092 9.87735 -20.6086 -34.3635 57.9092 -34.3635 -15.184 GPRESSAVG: 46793500 -10.0903 8.54311 57.1188 8.75146 -18.4248 -34.7253 57.3347 -31.4391 -15.9685 TIMING: 46793500 CPU: 36667.2, 0.00843703/step Wall: 36667.2, 0.00843703/step, 7.51482 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46793500 1783.2329 10405.2367 6859.5794 77.2542 -67471.9833 -658.9039 0.0000 0.0000 22015.5304 -26990.0536 311.1606 -49005.5840 -26814.3272 311.4447 -11.9027 14.1177 311611.4514 -15.6195 -14.8278 LDB: ============= START OF LOAD BALANCING ============== 36669.2 LDB: ============== END OF LOAD BALANCING =============== 36669.2 LDB: =============== DONE WITH MIGRATION ================ 36669.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36669.5 LDB: Largest compute 1458 load 0.042510 is 14.2% of average load 0.299039 LDB: Average compute 0.010224 is 3.4% of average load 0.299039 LDB: TIME 36669.5 LOAD: AVG 0.299039 MAX 0.320657 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36669.5 LOAD: AVG 0.299039 MAX 0.320657 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36669.5 LOAD: AVG 0.299039 MAX 0.315174 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36669.5 LDB: =============== DONE WITH MIGRATION ================ 36669.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46794000 -754.832 241.677 261.242 241.677 -264.953 230.718 261.242 230.718 -199.958 GPRESSURE: 46794000 -690.527 404.755 241.315 117.747 -152.909 125.055 339.556 46.123 -273.884 PRESSAVG: 46794000 -50.3777 47.1822 49.1134 47.1822 34.2004 45.2822 49.1134 45.2822 29.9487 GPRESSAVG: 46794000 -50.497 44.6239 50.0634 46.6932 33.9944 45.4644 48.9077 44.1661 29.4196 TIMING: 46794000 CPU: 36671.4, 0.00847369/step Wall: 36671.4, 0.00847369/step, 7.54629 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46794000 1883.9320 10434.9004 6818.4214 90.2540 -67538.2034 -677.6163 0.0000 0.0000 22039.8202 -26948.4917 311.5039 -48988.3119 -26772.9840 312.2370 -406.5809 -372.4398 312149.5666 4.5905 4.3057 PRESSURE: 46794500 -471.518 -515.263 333.329 -515.263 -456.968 219.525 333.329 219.525 117.051 GPRESSURE: 46794500 -398.124 -588.032 247.225 -369.483 -403.707 206.902 382.079 468.721 -20.6558 PRESSAVG: 46794500 -10.1173 4.11919 -48.1545 4.11919 33.7598 -13.0901 -48.1545 -13.0901 -0.52494 GPRESSAVG: 46794500 -10.8304 4.46202 -50.2893 5.29957 32.9952 -13.2467 -47.6498 -10.6045 -0.480891 TIMING: 46794500 CPU: 36675.6, 0.00843591/step Wall: 36675.6, 0.00843591/step, 7.51148 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46794500 1911.3138 10384.5962 6811.3097 82.8043 -67432.5863 -844.1224 0.0000 0.0000 22008.2786 -27078.4061 311.0581 -49086.6847 -26913.6136 311.7494 -270.4781 -274.1621 311463.2713 7.7059 7.2280 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 231.827 -136.291 -124.286 -136.291 704.982 -104.495 -124.286 -104.495 805.121 GPRESSURE: 46795000 186.547 -200.302 -215.826 -32.1845 672.839 -58.3605 -217.896 93.9971 884.615 PRESSAVG: 46795000 -24.6715 29.0822 54.1555 29.0822 34.8008 11.6001 54.1555 11.6001 -0.300389 GPRESSAVG: 46795000 -26.8886 29.7846 54.6492 30.1573 34.6278 11.2955 53.3381 11.0394 -0.940504 TIMING: 46795000 CPU: 36679.9, 0.00851572/step Wall: 36679.9, 0.00851572/step, 7.58136 hours remaining, 3875.238281 MB of memory 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 1913.5665 10310.4351 6836.4123 75.7217 -67562.1363 -523.6482 0.0000 0.0000 21859.4673 -27090.1815 308.9549 -48949.6488 -26918.5785 311.4977 580.6434 581.3335 311568.0881 3.2763 2.2662 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46795000 LDB: ============= START OF LOAD BALANCING ============== 36682.7 LDB: ============== END OF LOAD BALANCING =============== 36682.7 LDB: =============== DONE WITH MIGRATION ================ 36682.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36683 LDB: Largest compute 586 load 0.041889 is 14.0% of average load 0.300257 LDB: Average compute 0.010215 is 3.4% of average load 0.300257 LDB: TIME 36683.1 LOAD: AVG 0.300257 MAX 0.334071 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36683.1 LOAD: AVG 0.300257 MAX 0.334071 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36683.1 LOAD: AVG 0.300257 MAX 0.316365 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36683.1 LDB: =============== DONE WITH MIGRATION ================ 36683.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46795500 -37.2104 -3.5537 -47.3535 -3.5537 -1.12677 58.4967 -47.3535 58.4967 -80.2264 GPRESSURE: 46795500 118.137 112.737 70.7174 -86.3047 84.2269 -10.7588 62.3826 36.5798 -215.457 PRESSAVG: 46795500 0.987223 22.361 -6.46036 22.361 -26.1707 30.2272 -6.46036 30.2272 21.9158 GPRESSAVG: 46795500 0.970082 22.4291 -6.61586 21.8399 -24.68 30.6455 -7.86651 30.7214 20.4747 TIMING: 46795500 CPU: 36684.1, 0.00846038/step Wall: 36684.1, 0.00846038/step, 7.53092 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46795500 1916.9595 10358.4109 6832.0465 76.0912 -67950.1757 -482.2102 0.0000 0.0000 21911.5593 -27337.3185 309.6911 -49248.8778 -27163.1473 310.9534 -39.5212 -4.3645 310017.8535 -1.0892 -1.0784 PRESSURE: 46796000 -333.222 331.214 -75.0211 331.214 92.3507 181.828 -75.0211 181.828 34.5513 GPRESSURE: 46796000 -350.441 209.363 -14.2853 365.923 148.561 94.2524 90.505 223.031 104.752 PRESSAVG: 46796000 -41.2815 35.0928 -22.4849 35.0928 5.83212 -5.86049 -22.4849 -5.86049 -10.247 GPRESSAVG: 46796000 -41.0154 35.4249 -23.4547 35.7455 6.04821 -6.3511 -20.995 -3.07806 -10.1836 TIMING: 46796000 CPU: 36688.4, 0.00846309/step Wall: 36688.4, 0.00846309/step, 7.53215 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46796000 1898.6494 10325.4333 6827.9997 85.7920 -67880.4897 -520.5737 0.0000 0.0000 21966.0555 -27297.1335 310.4614 -49263.1891 -27127.2254 310.0612 -68.7735 -32.3759 311230.2369 -15.2321 -15.0503 PRESSURE: 46796500 22.9098 -104.535 -208.663 -104.535 140.451 14.2253 -208.663 14.2253 258.115 GPRESSURE: 46796500 113.76 -38.4269 -97.5604 -369.808 169.999 -135.515 -95.8717 -121.853 191.87 PRESSAVG: 46796500 -15.3846 -12.7222 53.6926 -12.7222 27.9331 -40.3402 53.6926 -40.3402 10.2309 GPRESSAVG: 46796500 -16.3992 -14.6567 52.6733 -12.0368 26.5349 -40.7651 54.654 -41.1329 11.0045 TIMING: 46796500 CPU: 36692.6, 0.00846295/step Wall: 36692.6, 0.00846295/step, 7.53085 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46796500 1849.4742 10489.2173 6840.6808 80.3298 -67979.2424 -609.4230 0.0000 0.0000 22077.2858 -27251.6776 312.0335 -49328.9633 -27074.1698 310.9049 140.4920 158.5431 311022.7351 7.5931 7.0468 LDB: ============= START OF LOAD BALANCING ============== 36696.2 LDB: ============== END OF LOAD BALANCING =============== 36696.2 LDB: =============== DONE WITH MIGRATION ================ 36696.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36696.6 LDB: Largest compute 128 load 0.045700 is 15.2% of average load 0.301256 LDB: Average compute 0.010255 is 3.4% of average load 0.301256 LDB: TIME 36696.6 LOAD: AVG 0.301256 MAX 0.321822 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36696.6 LOAD: AVG 0.301256 MAX 0.321822 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36696.6 LOAD: AVG 0.301256 MAX 0.31701 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36696.6 LDB: =============== DONE WITH MIGRATION ================ 36696.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46797000 -743.24 326.267 198.091 326.267 444.943 66.239 198.091 66.239 -144.387 GPRESSURE: 46797000 -521.078 326.289 116.097 303.448 338.498 -66.388 357.657 104.027 -144.989 PRESSAVG: 46797000 -80.2181 -27.5049 55.5004 -27.5049 59.3746 -54.5564 55.5004 -54.5564 -3.30801 GPRESSAVG: 46797000 -78.4032 -27.3069 56.1247 -27.5737 60.1462 -51.8398 55.4481 -54.7081 -3.97726 TIMING: 46797000 CPU: 36696.8, 0.0084336/step Wall: 36696.8, 0.0084336/step, 7.50356 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46797000 1872.1826 10276.5658 6814.1228 94.5195 -67707.5796 -531.3033 0.0000 0.0000 21941.0518 -27240.4404 310.1080 -49181.4922 -27074.4140 310.1295 -147.5614 -109.1898 312271.8411 -8.0505 -7.4114 PRESSURE: 46797500 -181.003 -115.504 393.743 -115.504 -111.029 -59.1996 393.743 -59.1996 -364.148 GPRESSURE: 46797500 43.0217 -256.121 255.33 17.8952 -178.679 47.6541 491.672 -115.976 -481.526 PRESSAVG: 46797500 -106.315 30.428 34.6628 30.428 70.8939 -9.23581 34.6628 -9.23581 -19.1388 GPRESSAVG: 46797500 -107.688 28.8836 34.9818 29.995 71.2553 -7.5134 33.3897 -10.5856 -17.798 TIMING: 46797500 CPU: 36701, 0.00839784/step Wall: 36701, 0.00839784/step, 7.47058 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46797500 1876.2173 10370.9204 6827.7890 86.5264 -67669.3267 -650.1290 0.0000 0.0000 22000.8230 -27157.1795 310.9528 -49158.0026 -26977.2327 310.9690 -218.7271 -205.7278 312477.3050 -18.1865 -18.0769 PRESSURE: 46798000 -333.696 30.6592 126.37 30.6592 -532.242 -448.134 126.37 -448.134 -552.671 GPRESSURE: 46798000 -357.045 -48.9771 130.875 40.6049 -537.763 -494.869 228.554 -420.498 -466.728 PRESSAVG: 46798000 -60.9906 -44.3536 1.31767 -44.3536 65.5215 -17.8412 1.31767 -17.8412 -7.47491 GPRESSAVG: 46798000 -61.2824 -43.9998 1.58769 -42.9259 62.8767 -20.5771 0.927059 -14.7643 -8.79986 TIMING: 46798000 CPU: 36705.2, 0.00840349/step Wall: 36705.2, 0.00840349/step, 7.47444 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46798000 1876.4736 10361.2841 6868.9346 86.5547 -67483.5753 -941.7854 0.0000 0.0000 21896.9028 -27335.2109 309.4840 -49232.1137 -27170.1996 309.9866 -472.8694 -453.8452 310951.5083 -0.9813 -2.4019 LDB: ============= START OF LOAD BALANCING ============== 36709.7 LDB: ============== END OF LOAD BALANCING =============== 36709.7 LDB: =============== DONE WITH MIGRATION ================ 36709.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36710 LDB: Largest compute 3054 load 0.041906 is 13.9% of average load 0.300423 LDB: Average compute 0.010267 is 3.4% of average load 0.300423 LDB: TIME 36710 LOAD: AVG 0.300423 MAX 0.321924 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36710 LOAD: AVG 0.300423 MAX 0.321924 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36710 LOAD: AVG 0.300423 MAX 0.315949 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36710 LDB: =============== DONE WITH MIGRATION ================ 36710 Info: useSync: 1 useProxySync: 0 PRESSURE: 46798500 463.491 9.01187 -170.677 9.01187 19.0229 -260.755 -170.677 -260.755 428.909 GPRESSURE: 46798500 412.211 -147.387 -144.485 -116.129 95.9709 74.7468 -100.332 -202.933 424.605 PRESSAVG: 46798500 0.827225 -34.4215 82.9878 -34.4215 27.0962 -60.3761 82.9878 -60.3761 7.26222 GPRESSAVG: 46798500 1.88003 -35.478 80.9998 -36.2907 28.266 -63.0544 82.0786 -60.7662 6.9477 TIMING: 46798500 CPU: 36709.4, 0.00842088/step Wall: 36709.4, 0.00842088/step, 7.48874 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46798500 1819.2011 10541.4843 6823.2621 76.9708 -68114.7792 -426.0974 0.0000 0.0000 22041.1635 -27238.7949 311.5229 -49279.9584 -27065.8154 309.7668 303.8076 310.9289 310764.3782 11.7285 12.3646 PRESSURE: 46799000 30.0365 -251.803 -114.464 -251.803 -657.907 310.509 -114.464 310.509 -844.661 GPRESSURE: 46799000 -163.397 -75.3828 -2.27826 -136.238 -494.553 303.348 -149.227 90.0011 -801.914 PRESSAVG: 46799000 -1.42409 -64.9352 49.063 -64.9352 22.4287 30.9283 49.063 30.9283 -14.1873 GPRESSAVG: 46799000 -0.662331 -61.0524 51.8951 -64.944 23.9467 30.3863 46.9987 28.8072 -12.8348 TIMING: 46799000 CPU: 36713.6, 0.00840461/step Wall: 36713.6, 0.00840461/step, 7.4731 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46799000 1937.2715 10358.2282 6797.7745 81.8246 -67834.3408 -727.9968 0.0000 0.0000 21955.9216 -27431.3171 310.3181 -49387.2387 -27257.8121 310.4073 -490.8441 -486.6211 311285.3395 2.2724 3.4832 PRESSURE: 46799500 -161.693 90.1874 45.2826 90.1874 44.8281 -30.1588 45.2826 -30.1588 -141.752 GPRESSURE: 46799500 -94.3793 139.296 16.3383 90.8277 -1.67122 -29.6011 18.5552 208.272 -124.745 PRESSAVG: 46799500 15.6564 -40.8745 -14.2451 -40.8745 66.8563 22.1136 -14.2451 22.1136 3.11909 GPRESSAVG: 46799500 16.5587 -42.5198 -13.7172 -39.3572 67.2585 22.8922 -14.5805 21.7315 2.576 TIMING: 46799500 CPU: 36717.8, 0.00843881/step Wall: 36717.8, 0.00843881/step, 7.50233 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46799500 1864.3049 10499.1800 6828.4227 75.1816 -67873.8155 -482.1640 0.0000 0.0000 21850.9149 -27237.9755 308.8340 -49088.8904 -27064.7926 310.5740 -86.2056 -73.5984 310996.9201 28.5439 28.7977 LDB: ============= START OF LOAD BALANCING ============== 36723.2 LDB: ============== END OF LOAD BALANCING =============== 36723.2 LDB: =============== DONE WITH MIGRATION ================ 36723.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36723.5 LDB: Largest compute 128 load 0.043372 is 14.4% of average load 0.301752 LDB: Average compute 0.010259 is 3.4% of average load 0.301752 LDB: TIME 36723.5 LOAD: AVG 0.301752 MAX 0.328582 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36723.5 LOAD: AVG 0.301752 MAX 0.328582 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36723.5 LOAD: AVG 0.301752 MAX 0.318303 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36723.5 LDB: =============== DONE WITH MIGRATION ================ 36723.6 Info: useSync: 1 useProxySync: 0 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 55.0876 207.095 -7.04621 207.095 504.653 -483.426 -7.04621 -483.426 460.278 GPRESSURE: 46800000 214.222 168.421 61.2596 182.421 409.784 -591.934 -46.4401 -528.157 497.788 PRESSAVG: 46800000 -41.0588 47.5 -30.1914 47.5 62.6158 85.5502 -30.1914 85.5502 -13.4728 GPRESSAVG: 46800000 -41.2781 47.1495 -28.7196 47.7821 63.9486 84.2742 -31.5878 85.1421 -13.2252 TIMING: 46800000 CPU: 36722.1, 0.00853311/step Wall: 36722.1, 0.00853311/step, 7.58499 hours remaining, 3875.238281 MB of memory 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 1886.9333 10282.7259 6800.0471 79.7382 -67516.0466 -724.2804 0.0000 0.0000 22071.9323 -27118.9503 311.9578 -49190.8826 -26943.9856 310.7651 340.0063 373.9318 310603.3070 2.6947 3.1484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46800000 PRESSURE: 46800500 109.585 -120.016 547.816 -120.016 -236.894 278.465 547.816 278.465 -377.826 GPRESSURE: 46800500 234.772 -96.2049 395.405 -182.624 -417.12 326.664 516.519 345.455 -308.338 PRESSAVG: 46800500 16.69 -17.1787 61.8659 -17.1787 -3.76356 -36.3138 61.8659 -36.3138 7.75731 GPRESSAVG: 46800500 18.4229 -18.7013 60.0118 -18.1219 -5.04043 -35.8587 62.3451 -36.7423 6.23351 TIMING: 46800500 CPU: 36726.3, 0.00846749/step Wall: 36726.3, 0.00846749/step, 7.52548 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46800500 1854.9915 10234.8617 6873.8865 75.2586 -67418.4368 -866.0162 0.0000 0.0000 22176.4848 -27068.9699 313.4355 -49245.4547 -26893.3864 311.8795 -168.3782 -163.5621 309768.0598 6.8946 6.5386 PRESSURE: 46801000 -221.299 -179.125 -38.05 -179.125 47.0447 -3.14368 -38.05 -3.14368 232.307 GPRESSURE: 46801000 -249.872 -147.833 41.9128 -115.267 129.814 53.2109 -50.4287 10.3682 211.059 PRESSAVG: 46801000 -22.3803 -9.58499 4.02673 -9.58499 -7.28273 -39.8371 4.02673 -39.8371 7.48038 GPRESSAVG: 46801000 -21.1082 -9.31044 3.40553 -9.24324 -7.48362 -39.768 3.00619 -41.1132 8.03676 TIMING: 46801000 CPU: 36730.6, 0.00845475/step Wall: 36730.6, 0.00845475/step, 7.51298 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46801000 1862.0130 10441.1577 6793.2925 86.7626 -68060.1953 -460.2185 0.0000 0.0000 21927.5409 -27409.6471 309.9170 -49337.1880 -27245.4264 310.5375 19.3510 30.3338 310352.1692 -7.3942 -6.8517 PRESSURE: 46801500 -0.339206 163.2 73.8675 163.2 -442.715 -592.097 73.8675 -592.097 -162.875 GPRESSURE: 46801500 -34.4231 321.363 126.769 127.365 -406.33 -507.521 24.1276 -572.725 -211.739 PRESSAVG: 46801500 29.5735 -15.1138 -38.8134 -15.1138 -3.44628 -6.67419 -38.8134 -6.67419 45.0266 GPRESSAVG: 46801500 29.2306 -15.338 -40.1638 -13.4578 -2.97677 -8.73907 -38.0269 -7.88355 45.7028 TIMING: 46801500 CPU: 36734.8, 0.00846282/step Wall: 36734.8, 0.00846282/step, 7.51898 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46801500 1851.9052 10281.0870 6810.1958 85.5795 -67577.6765 -815.3341 0.0000 0.0000 22000.5529 -27363.6902 310.9489 -49364.2431 -27187.7627 309.7490 -201.9763 -217.4976 310353.8241 23.7179 23.9855 LDB: ============= START OF LOAD BALANCING ============== 36736.8 LDB: ============== END OF LOAD BALANCING =============== 36736.8 LDB: =============== DONE WITH MIGRATION ================ 36736.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36737.1 LDB: Largest compute 3196 load 0.043754 is 14.6% of average load 0.300659 LDB: Average compute 0.010255 is 3.4% of average load 0.300659 LDB: TIME 36737.1 LOAD: AVG 0.300659 MAX 0.32703 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36737.1 LOAD: AVG 0.300659 MAX 0.32703 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36737.1 LOAD: AVG 0.300659 MAX 0.317092 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36737.1 LDB: =============== DONE WITH MIGRATION ================ 36737.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46802000 -734.429 251.369 417.917 251.369 -371.24 217.974 417.917 217.974 -616.397 GPRESSURE: 46802000 -641.496 236.672 250.382 99.2715 -421.407 279.319 450.557 137.721 -623.843 PRESSAVG: 46802000 -24.36 61.7044 -3.49093 61.7044 53.0481 -61.8529 -3.49093 -61.8529 -14.7382 GPRESSAVG: 46802000 -22.1996 63.2525 -6.09109 60.0341 51.9077 -61.63 -2.40435 -60.0123 -13.5521 TIMING: 46802000 CPU: 36739, 0.0084602/step Wall: 36739, 0.0084602/step, 7.51548 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46802000 1904.3043 10169.0039 6799.8991 73.1364 -67866.7922 -679.3641 0.0000 0.0000 21943.0928 -27656.7199 310.1368 -49599.8126 -27481.7765 309.4297 -574.0222 -562.2483 310121.3397 4.6500 5.3853 PRESSURE: 46802500 761.293 199.472 33.232 199.472 476.552 -357.611 33.232 -357.611 -170.617 GPRESSURE: 46802500 846.106 223.252 -38.4979 183.056 405.067 -294.518 -161.784 -240.364 -148.882 PRESSAVG: 46802500 -18.1129 2.38394 29.3535 2.38394 -27.7558 -24.3248 29.3535 -24.3248 31.5024 GPRESSAVG: 46802500 -15.9205 -0.207928 28.9737 2.42018 -26.7544 -25.6106 29.366 -24.8965 29.9348 TIMING: 46802500 CPU: 36743.3, 0.00844952/step Wall: 36743.3, 0.00844952/step, 7.50482 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46802500 1866.8921 10408.9346 6781.5256 75.1515 -67775.3940 -580.3679 0.0000 0.0000 21911.5303 -27311.7277 309.6907 -49223.2580 -27136.9380 309.6869 355.7427 367.4303 311115.2478 -4.7888 -4.2467 PRESSURE: 46803000 -204.616 -223.374 26.2823 -223.374 -211.795 -313.93 26.2823 -313.93 -209.792 GPRESSURE: 46803000 -123.147 -241.062 46.5369 -136.367 -214.641 -310.475 -78.0785 -320.321 -313.557 PRESSAVG: 46803000 2.78788 26.2537 -3.10105 26.2537 3.16639 -89.4854 -3.10105 -89.4854 10.3533 GPRESSAVG: 46803000 1.44465 26.4606 0.216903 27.9846 3.77178 -87.414 -3.15543 -87.0393 9.29848 TIMING: 46803000 CPU: 36747.5, 0.00847149/step Wall: 36747.5, 0.00847149/step, 7.52315 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46803000 1863.3603 10260.0601 6842.2691 77.7571 -67847.9813 -630.5927 0.0000 0.0000 21997.4212 -27437.7062 310.9047 -49435.1274 -27267.3500 309.7943 -208.7344 -217.1152 310937.1067 5.4359 4.8383 LDB: ============= START OF LOAD BALANCING ============== 36750.3 LDB: ============== END OF LOAD BALANCING =============== 36750.3 LDB: =============== DONE WITH MIGRATION ================ 36750.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36750.6 LDB: Largest compute 103 load 0.043505 is 14.5% of average load 0.299934 LDB: Average compute 0.010194 is 3.4% of average load 0.299934 LDB: TIME 36750.6 LOAD: AVG 0.299934 MAX 0.323512 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36750.6 LOAD: AVG 0.299934 MAX 0.323512 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36750.6 LOAD: AVG 0.299934 MAX 0.315472 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36750.7 LDB: =============== DONE WITH MIGRATION ================ 36750.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46803500 -358.687 60.0147 -265.846 60.0147 17.8031 308.59 -265.846 308.59 -238.11 GPRESSURE: 46803500 -307.533 2.99832 -268.146 28.9585 61.0437 377.002 -194.159 220.45 -345.811 PRESSAVG: 46803500 -94.0245 -7.77503 17.893 -7.77503 6.20725 -47.4489 17.893 -47.4489 14.7914 GPRESSAVG: 46803500 -93.6589 -6.11524 16.4226 -8.41263 6.1218 -48.3241 18.5455 -47.2817 15.2738 TIMING: 46803500 CPU: 36751.7, 0.00846776/step Wall: 36751.7, 0.00846776/step, 7.51867 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46803500 1850.4362 10439.0808 6825.8427 74.3509 -67960.2053 -479.8335 0.0000 0.0000 21964.2847 -27286.0435 310.4363 -49250.3282 -27109.8729 310.2747 -192.9979 -197.4333 311959.7175 -24.3419 -24.0878 PRESSURE: 46804000 89.0454 329.194 -540.09 329.194 -397.434 -216.483 -540.09 -216.483 -590.338 GPRESSURE: 46804000 71.8277 343.014 -452.212 203.549 -396.338 -138.5 -478.786 -253.322 -565.649 PRESSAVG: 46804000 -62.8178 34.0671 -31.0125 34.0671 55.8328 -82.3035 -31.0125 -82.3035 5.76144 GPRESSAVG: 46804000 -60.9199 35.0605 -30.3619 32.6655 55.9673 -81.7673 -31.2521 -81.8437 3.86527 TIMING: 46804000 CPU: 36756, 0.00847469/step Wall: 36756, 0.00847468/step, 7.52364 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46804000 1882.9698 10340.5740 6772.2158 80.2309 -67775.4650 -697.2480 0.0000 0.0000 21767.5381 -27629.1843 307.6556 -49396.7224 -27459.0640 309.1514 -299.5755 -296.7200 310843.6633 -0.4078 -0.3625 PRESSURE: 46804500 141.204 251.846 476.317 251.846 497.447 78.2069 476.317 78.2069 -131.09 GPRESSURE: 46804500 -60.4147 141.164 306.423 370.83 682.573 -97.9235 296.141 1.0172 -181.938 PRESSAVG: 46804500 -42.157 56.9521 5.5148 56.9521 76.795 -49.9595 5.5148 -49.9595 -25.4744 GPRESSAVG: 46804500 -40.8794 56.2158 6.47378 56.8632 76.5786 -51.7193 5.88424 -49.9937 -25.482 TIMING: 46804500 CPU: 36760.2, 0.00843142/step Wall: 36760.2, 0.00843142/step, 7.48405 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46804500 1908.4232 10345.4569 6852.9525 82.2124 -68287.2101 -417.6002 0.0000 0.0000 21870.5461 -27645.2191 309.1115 -49515.7652 -27481.2884 307.4551 169.1867 146.7398 310823.7633 3.0545 3.4057 LDB: ============= START OF LOAD BALANCING ============== 36763.8 LDB: ============== END OF LOAD BALANCING =============== 36763.8 LDB: =============== DONE WITH MIGRATION ================ 36763.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36764.2 LDB: Largest compute 140 load 0.041993 is 14.0% of average load 0.299886 LDB: Average compute 0.010217 is 3.4% of average load 0.299886 LDB: TIME 36764.2 LOAD: AVG 0.299886 MAX 0.324239 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36764.2 LOAD: AVG 0.299886 MAX 0.324239 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36764.2 LOAD: AVG 0.299886 MAX 0.31624 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36764.2 LDB: =============== DONE WITH MIGRATION ================ 36764.2 Info: useSync: 1 useProxySync: 0 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 230.351 65.8777 51.7112 65.8777 -493.491 153.696 51.7112 153.696 -601.374 GPRESSURE: 46805000 126.823 -41.1795 -12.5178 73.2417 -306.198 175.01 42.9605 -89.8698 -550.225 PRESSAVG: 46805000 -68.7231 12.9227 25.2155 12.9227 -10.5658 43.4042 25.2155 43.4042 -9.56653 GPRESSAVG: 46805000 -67.4446 12.8812 26.2492 12.3264 -11.0457 42.7651 26.5828 44.3821 -9.46945 TIMING: 46805000 CPU: 36764.4, 0.00847433/step Wall: 36764.4, 0.00847432/step, 7.52096 hours remaining, 3875.238281 MB of memory 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 1842.8374 10403.6310 6819.7834 76.5067 -68210.9957 -327.2272 0.0000 0.0000 21910.5691 -27484.8954 309.6771 -49395.4645 -27310.3946 309.6461 -288.1713 -243.2000 311440.9515 -29.6185 -29.3199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46805000 PRESSURE: 46805500 246.924 -83.7131 -186.479 -83.7131 460.371 -177.769 -186.479 -177.769 -50.2547 GPRESSURE: 46805500 282.908 -53.5282 -236.239 -153.782 551.785 -198.472 -160.773 -22.7907 -147.026 PRESSAVG: 46805500 28.6203 21.6207 -5.04297 21.6207 40.1897 1.79987 -5.04297 1.79987 25.8294 GPRESSAVG: 46805500 29.6434 22.3708 -4.90395 21.6956 40.0656 0.626478 -6.99142 2.19571 26.3142 TIMING: 46805500 CPU: 36768.6, 0.00846324/step Wall: 36768.6, 0.00846324/step, 7.50995 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46805500 1907.4215 10461.3869 6769.6414 75.3682 -67962.6312 -612.4055 0.0000 0.0000 21841.7071 -27519.5116 308.7039 -49361.2187 -27356.9630 308.7264 219.0134 229.2221 310261.5336 31.5465 32.0078 PRESSURE: 46806000 -204.509 285.804 -101.286 285.804 412.198 300.509 -101.286 300.509 277.673 GPRESSURE: 46806000 -59.5542 138.59 -210.66 269.196 327.33 399.52 -79.0634 341.748 192.859 PRESSAVG: 46806000 -52.7916 14.6668 -32.3705 14.6668 41.8555 -80.5009 -32.3705 -80.5009 -5.93784 GPRESSAVG: 46806000 -52.4931 15.3915 -30.8288 12.9672 40.2868 -80.7919 -28.9493 -81.6362 -6.58679 TIMING: 46806000 CPU: 36772.8, 0.00838002/step Wall: 36772.8, 0.00838002/step, 7.43494 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46806000 1873.8963 10281.7999 6808.1991 69.0909 -68046.2241 -448.1999 0.0000 0.0000 21816.5784 -27644.8594 308.3487 -49461.4378 -27469.2407 308.6140 161.7875 153.5449 311513.9468 -5.6246 -6.2644 LDB: ============= START OF LOAD BALANCING ============== 36777.3 LDB: ============== END OF LOAD BALANCING =============== 36777.3 LDB: =============== DONE WITH MIGRATION ================ 36777.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36777.7 LDB: Largest compute 1480 load 0.041088 is 13.6% of average load 0.301471 LDB: Average compute 0.010235 is 3.4% of average load 0.301471 LDB: TIME 36777.7 LOAD: AVG 0.301471 MAX 0.330816 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36777.7 LOAD: AVG 0.301471 MAX 0.330816 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36777.7 LOAD: AVG 0.301471 MAX 0.317838 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36777.7 LDB: =============== DONE WITH MIGRATION ================ 36777.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46806500 -32.3088 -129.713 538.685 -129.713 33.9621 71.1453 538.685 71.1453 -22.1621 GPRESSURE: 46806500 -122.426 55.3018 575.353 -286.297 97.9261 144.056 473.034 127.313 60.8493 PRESSAVG: 46806500 -0.986806 -45.113 22.3643 -45.113 40.2041 10.082 22.3643 10.082 -1.2902 GPRESSAVG: 46806500 -2.28467 -43.4431 21.6213 -45.1351 39.6033 11.1005 22.9022 10.2008 1.04066 TIMING: 46806500 CPU: 36777.1, 0.0084742/step Wall: 36777.1, 0.0084742/step, 7.51733 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46806500 1886.8278 10317.1778 6848.8671 80.0269 -67949.9062 -626.0271 0.0000 0.0000 21904.6208 -27538.4128 309.5931 -49443.0336 -27367.3840 308.8620 -6.8362 12.1165 310623.8145 12.6424 12.7864 PRESSURE: 46807000 261.96 -220.786 -470.883 -220.786 644.546 -303.947 -470.883 -303.947 614.594 GPRESSURE: 46807000 487.691 -330.354 -189.039 -229.558 510.489 -330.495 -205.422 -399.503 549.667 PRESSAVG: 46807000 -19.2835 21.0294 11.5897 21.0294 -68.8742 15.5069 11.5897 15.5069 -9.26655 GPRESSAVG: 46807000 -18.8533 19.7735 10.1473 22.0393 -68.5267 15.2066 13.2518 15.7459 -10.5254 TIMING: 46807000 CPU: 36781.3, 0.00842856/step Wall: 36781.3, 0.00842856/step, 7.47566 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46807000 1895.1842 10374.2152 6800.4788 76.4507 -67878.4720 -489.2501 0.0000 0.0000 21898.2326 -27323.1605 309.5028 -49221.3931 -27157.3876 310.2036 507.0333 515.9491 311777.5454 -32.4748 -32.6351 PRESSURE: 46807500 199.179 -54.2356 -389.551 -54.2356 278.832 -99.5172 -389.551 -99.5172 -98.2388 GPRESSURE: 46807500 230.845 -248.326 -160.999 -18.5211 270.788 -193.73 -370.915 -200.602 -78.6368 PRESSAVG: 46807500 -6.43513 -4.58608 -63.347 -4.58608 2.9687 -46.2796 -63.347 -46.2796 -3.12369 GPRESSAVG: 46807500 -6.60578 -3.61389 -65.3306 -6.7862 3.95827 -46.2113 -62.2344 -46.3728 -3.33647 TIMING: 46807500 CPU: 36785.5, 0.00841734/step Wall: 36785.5, 0.00841734/step, 7.46455 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46807500 1855.6995 10347.6547 6797.4763 97.2274 -67729.7959 -656.4630 0.0000 0.0000 22209.7077 -27078.4934 313.9051 -49288.2011 -26903.5207 311.1312 126.5907 140.9988 310572.6861 -2.1967 -1.9947 LDB: ============= START OF LOAD BALANCING ============== 36790.9 LDB: ============== END OF LOAD BALANCING =============== 36790.9 LDB: =============== DONE WITH MIGRATION ================ 36790.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36791.2 LDB: Largest compute 1480 load 0.042141 is 14.1% of average load 0.298576 LDB: Average compute 0.010193 is 3.4% of average load 0.298576 LDB: TIME 36791.2 LOAD: AVG 0.298576 MAX 0.321776 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36791.2 LOAD: AVG 0.298576 MAX 0.321776 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36791.2 LOAD: AVG 0.298576 MAX 0.314784 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36791.2 LDB: =============== DONE WITH MIGRATION ================ 36791.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46808000 -207.388 5.53538 59.6441 5.53538 -282.2 30.3905 59.6441 30.3905 -104.551 GPRESSURE: 46808000 -13.9084 202.751 124.334 -58.0451 -418.2 211.466 10.6813 -137.298 -98.4202 PRESSAVG: 46808000 -67.6425 41.2166 42.5086 41.2166 93.8296 -113.066 42.5086 -113.066 34.8297 GPRESSAVG: 46808000 -66.1714 42.7807 43.42 42.013 95.1342 -112.749 42.0525 -111.638 34.4489 TIMING: 46808000 CPU: 36789.7, 0.00849823/step Wall: 36789.7, 0.00849823/step, 7.5351 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46808000 1876.2962 10359.2677 6825.4633 86.5762 -67725.8717 -527.7722 0.0000 0.0000 21990.1339 -27115.9066 310.8017 -49106.0405 -26948.1550 311.0824 -198.0462 -176.8427 313620.5369 20.3389 21.1373 PRESSURE: 46808500 535.518 -47.4381 113.528 -47.4381 174.747 -443.299 113.528 -443.299 106.152 GPRESSURE: 46808500 587.314 -57.922 64.1204 42.3257 36.7269 -447.164 236.119 -324.191 200.229 PRESSAVG: 46808500 -73.0028 50.719 0.104155 50.719 -4.62315 -48.4935 0.104155 -48.4935 -0.87617 GPRESSAVG: 46808500 -73.4277 51.5503 -2.08748 50.3658 -4.44247 -48.1534 1.15371 -48.1392 -1.14367 TIMING: 46808500 CPU: 36794, 0.00842609/step Wall: 36794, 0.00842609/step, 7.46996 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46808500 1875.8969 10278.7027 6808.8009 84.5302 -67726.0198 -533.5625 0.0000 0.0000 21690.0818 -27521.5700 306.5608 -49211.6518 -27350.7516 309.8530 272.1391 274.7569 312448.0446 -26.1674 -26.3379 PRESSURE: 46809000 74.3259 -303.856 -227.257 -303.856 343.857 -139.009 -227.257 -139.009 307.651 GPRESSURE: 46809000 146.99 -159.644 -282.678 -114.658 308.568 -67.4243 -239.267 -209.989 337.609 PRESSAVG: 46809000 35.2738 -17.2771 6.33094 -17.2771 -21.9114 -16.0235 6.33094 -16.0235 18.3339 GPRESSAVG: 46809000 36.4823 -16.2737 9.52974 -15.8197 -22.184 -14.551 5.54028 -17.8034 17.6745 TIMING: 46809000 CPU: 36798.2, 0.00839242/step Wall: 36798.2, 0.00839242/step, 7.43895 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46809000 1872.1008 10229.4716 6760.1582 75.0010 -67774.5776 -550.6972 0.0000 0.0000 21967.2150 -27421.3282 310.4778 -49388.5432 -27240.2191 309.4792 241.9447 264.3889 312973.0139 10.5655 10.6576 PRESSURE: 46809500 -20.002 142.958 166.418 142.958 -303.276 -210.009 166.418 -210.009 295.553 GPRESSURE: 46809500 -83.346 21.899 87.3765 -133.585 -215.814 -152.284 10.7706 -117.152 305.244 PRESSAVG: 46809500 -18.2678 15.9832 -1.98799 15.9832 -12.416 37.4686 -1.98799 37.4686 6.66792 GPRESSAVG: 46809500 -17.8056 16.0034 -5.45886 15.8699 -9.22962 39.6658 1.73858 37.3136 8.73689 TIMING: 46809500 CPU: 36802.3, 0.00839035/step Wall: 36802.3, 0.00839035/step, 7.43595 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46809500 1854.1740 10345.7142 6813.0553 81.7498 -67903.3277 -436.1000 0.0000 0.0000 22035.7667 -27208.9677 311.4466 -49244.7344 -27040.2160 310.3786 -9.2417 2.0282 311488.1793 -8.0053 -6.0994 LDB: ============= START OF LOAD BALANCING ============== 36804.3 LDB: ============== END OF LOAD BALANCING =============== 36804.3 LDB: =============== DONE WITH MIGRATION ================ 36804.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36804.7 LDB: Largest compute 2961 load 0.042167 is 14.1% of average load 0.299860 LDB: Average compute 0.010213 is 3.4% of average load 0.299860 LDB: TIME 36804.7 LOAD: AVG 0.29986 MAX 0.323826 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36804.7 LOAD: AVG 0.29986 MAX 0.323826 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36804.7 LOAD: AVG 0.29986 MAX 0.31605 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36804.7 LDB: =============== DONE WITH MIGRATION ================ 36804.7 Info: useSync: 1 useProxySync: 0 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 144.59 299.993 427.246 299.993 501.593 176.775 427.246 176.775 -143.539 GPRESSURE: 46810000 125.074 381.973 445.952 -11.7516 438.214 188.515 375.847 44.6893 -35.8993 PRESSAVG: 46810000 -79.5312 -0.414835 4.11877 -0.414835 103.055 -4.72124 4.11877 -4.72124 -18.9362 GPRESSAVG: 46810000 -79.5967 -0.271668 5.02362 -0.750216 101.358 -6.2919 4.1333 -2.79221 -19.6931 TIMING: 46810000 CPU: 36806.6, 0.00843908/step Wall: 36806.6, 0.00843908/step, 7.47796 hours remaining, 3875.238281 MB of memory 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 1860.6414 10372.7144 6836.7915 79.1764 -68058.7558 -366.7273 0.0000 0.0000 21904.6099 -27371.5494 309.5929 -49276.1593 -27201.2876 310.8109 167.5483 175.7964 311575.5928 1.5293 0.6893 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46810000 PRESSURE: 46810500 -1044.6 189.391 -12.5306 189.391 -12.5125 468.678 -12.5306 468.678 166.337 GPRESSURE: 46810500 -800.441 447.859 -95.7692 36.3318 65.4461 473.321 -132.402 447.254 -60.1191 PRESSAVG: 46810500 -56.5448 48.8731 41.3147 48.8731 31.5836 -26.4302 41.3147 -26.4302 10.5516 GPRESSAVG: 46810500 -59.3426 47.6226 41.3706 46.8308 33.0161 -26.4575 42.5893 -27.2658 9.65052 TIMING: 46810500 CPU: 36810.8, 0.00848446/step Wall: 36810.8, 0.00848446/step, 7.51699 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46810500 1977.1541 10357.8670 6754.0912 83.7790 -68013.5616 -524.9049 0.0000 0.0000 22030.8977 -27334.6775 311.3778 -49365.5752 -27157.3996 310.0194 -296.9259 -265.0381 310050.2187 -4.8032 -5.5587 PRESSURE: 46811000 -141.769 -184.708 -289.683 -184.708 -302.224 -69.1397 -289.683 -69.1397 -405.213 GPRESSURE: 46811000 -226.998 -73.2499 -138.003 -3.34855 -287.217 -191.141 -189.394 -285.862 -351.427 PRESSAVG: 46811000 6.1739 -13.4527 -60.6903 -13.4527 -91.9354 -13.6757 -60.6903 -13.6757 14.1639 GPRESSAVG: 46811000 4.90528 -12.7877 -60.6159 -15.5836 -89.9847 -12.4587 -59.0531 -16.4635 14.3209 TIMING: 46811000 CPU: 36815, 0.0084222/step Wall: 36815, 0.0084222/step, 7.46066 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46811000 1903.0935 10241.4269 6886.1541 88.5255 -67836.0212 -691.7335 0.0000 0.0000 22027.0391 -27381.5156 311.3233 -49408.5547 -27197.0859 311.2433 -283.0688 -288.5474 310656.9714 -23.8659 -23.5862 LDB: ============= START OF LOAD BALANCING ============== 36817.8 LDB: ============== END OF LOAD BALANCING =============== 36817.8 LDB: =============== DONE WITH MIGRATION ================ 36817.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36818.2 LDB: Largest compute 2865 load 0.043305 is 14.4% of average load 0.300995 LDB: Average compute 0.010244 is 3.4% of average load 0.300995 LDB: TIME 36818.2 LOAD: AVG 0.300995 MAX 0.326181 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36818.2 LOAD: AVG 0.300995 MAX 0.326181 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36818.2 LOAD: AVG 0.300995 MAX 0.317474 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36818.2 LDB: =============== DONE WITH MIGRATION ================ 36818.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46811500 -22.6856 -369.122 138.165 -369.122 337.557 -60.5967 138.165 -60.5967 218.719 GPRESSURE: 46811500 97.4448 -202.429 142.611 -403.943 297.571 -10.6143 -92.0575 -86.85 181.506 PRESSAVG: 46811500 -32.3782 -53.7942 22.282 -53.7942 13.486 -51.3059 22.282 -51.3059 1.07523 GPRESSAVG: 46811500 -31.7705 -54.6577 22.8991 -52.0724 13.5875 -52.1855 23.4749 -52.6974 1.56086 TIMING: 46811500 CPU: 36819.2, 0.00844196/step Wall: 36819.2, 0.00844196/step, 7.477 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46811500 1875.2433 10359.5305 6849.7874 81.0256 -68217.0004 -374.9364 0.0000 0.0000 21899.4889 -27526.8613 309.5205 -49426.3501 -27349.2897 309.2162 177.8633 192.1741 310737.9370 -5.9390 -5.5407 PRESSURE: 46812000 -7.82997 -158.33 -199.388 -158.33 -579.519 -98.6503 -199.388 -98.6503 -391.294 GPRESSURE: 46812000 117.159 3.87808 -256.377 -24.952 -666.446 -290.09 -110.68 79.13 -435.893 PRESSAVG: 46812000 -55.9315 -14.9206 -10.9711 -14.9206 111.356 -63.416 -10.9711 -63.416 9.95017 GPRESSAVG: 46812000 -52.6126 -15.8651 -11.1704 -14.4097 111.251 -65.1577 -12.4148 -61.3264 8.92244 TIMING: 46812000 CPU: 36823.4, 0.00841448/step Wall: 36823.4, 0.00841448/step, 7.45149 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46812000 1878.3566 10371.3531 6823.1516 84.1312 -67554.4458 -828.1930 0.0000 0.0000 21977.1070 -27248.5393 310.6176 -49225.6463 -27068.1193 309.9631 -326.2144 -328.3933 311046.0009 21.7915 22.5203 PRESSURE: 46812500 -407.804 244.175 195.735 244.175 -275.327 -242.19 195.735 -242.19 -146.952 GPRESSURE: 46812500 -401.33 54.5575 151.58 172.186 -153.074 -77.7225 146.331 14.7919 -220.036 PRESSAVG: 46812500 -21.6575 -68.6839 -5.08375 -68.6839 24.4508 -25.351 -5.08375 -25.351 -18.6452 GPRESSAVG: 46812500 -22.9007 -69.4169 -5.7161 -68.0908 25.0384 -27.0893 -4.48819 -24.6638 -18.6979 TIMING: 46812500 CPU: 36827.7, 0.00840946/step Wall: 36827.7, 0.00840946/step, 7.44588 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46812500 1913.8983 10319.6262 6787.8545 74.1948 -67699.1240 -656.1329 0.0000 0.0000 21898.8052 -27360.8780 309.5109 -49259.6832 -27184.7219 310.7804 -276.6946 -258.1467 310972.1923 -5.2840 -5.5201 LDB: ============= START OF LOAD BALANCING ============== 36831.3 LDB: ============== END OF LOAD BALANCING =============== 36831.3 LDB: =============== DONE WITH MIGRATION ================ 36831.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36831.6 LDB: Largest compute 3195 load 0.044827 is 14.9% of average load 0.301706 LDB: Average compute 0.010282 is 3.4% of average load 0.301706 LDB: TIME 36831.6 LOAD: AVG 0.301706 MAX 0.328116 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36831.6 LOAD: AVG 0.301706 MAX 0.328116 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36831.6 LOAD: AVG 0.301706 MAX 0.318267 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36831.6 LDB: =============== DONE WITH MIGRATION ================ 36831.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46813000 -222.523 277.992 -92.0888 277.992 122.212 224.053 -92.0888 224.053 -651.408 GPRESSURE: 46813000 -119.725 206.341 -138.802 398.684 137.086 235.689 -25.9841 195.588 -711.1 PRESSAVG: 46813000 -68.8232 -24.6306 -43.8845 -24.6306 35.1987 21.451 -43.8845 21.451 12.2576 GPRESSAVG: 46813000 -67.702 -24.8485 -40.887 -25.8938 35.4938 19.3747 -47.2131 21.9465 12.8179 TIMING: 46813000 CPU: 36831.9, 0.00842959/step Wall: 36831.9, 0.00842959/step, 7.46253 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46813000 1893.3497 10438.6119 6850.9225 71.9542 -68039.6898 -572.3630 0.0000 0.0000 21922.6357 -27434.5788 309.8477 -49357.2145 -27261.0494 309.3000 -250.5732 -231.2465 309861.3572 -7.1223 -6.4634 PRESSURE: 46813500 7.87698 -0.321068 -6.26071 -0.321068 -268.018 25.2946 -6.26071 25.2946 -713.608 GPRESSURE: 46813500 -58.2147 31.9283 -121.516 -82.8267 -131.12 -81.8093 187.256 -31.7447 -689.37 PRESSAVG: 46813500 -2.6069 4.97889 48.6223 4.97889 -24.1207 24.3459 48.6223 24.3459 -15.6534 GPRESSAVG: 46813500 -2.20024 3.85111 48.2888 6.62065 -23.7339 27.6708 49.034 25.6978 -16.1346 TIMING: 46813500 CPU: 36836.1, 0.00849019/step Wall: 36836.1, 0.00849019/step, 7.515 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46813500 1880.9742 10333.6563 6795.6706 87.8637 -67800.5700 -635.0766 0.0000 0.0000 21827.6893 -27509.7924 308.5057 -49337.4817 -27336.2502 309.0679 -324.5830 -292.9016 311202.1749 -14.1270 -14.0229 PRESSURE: 46814000 -252.442 -200.902 -182.874 -200.902 -634.675 -58.9055 -182.874 -58.9055 261.618 GPRESSURE: 46814000 -51.1746 -56.35 -247.427 -223.171 -736.455 -15.6876 -52.7838 -28.7438 217.829 PRESSAVG: 46814000 -14.6124 -18.895 21.7025 -18.895 -37.5384 -29.966 21.7025 -29.966 37.0557 GPRESSAVG: 46814000 -13.5818 -16.8171 18.9611 -19.5764 -38.5553 -29.9359 22.0551 -30.3498 36.8413 TIMING: 46814000 CPU: 36840.3, 0.00847463/step Wall: 36840.3, 0.00847463/step, 7.50005 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46814000 1811.6184 10427.7488 6821.2478 83.8314 -67846.4191 -684.0649 0.0000 0.0000 21972.6666 -27413.3710 310.5548 -49386.0375 -27244.9539 309.5932 -208.4998 -189.9335 312746.3887 -5.0317 -5.0986 LDB: ============= START OF LOAD BALANCING ============== 36844.9 LDB: ============== END OF LOAD BALANCING =============== 36844.9 LDB: =============== DONE WITH MIGRATION ================ 36844.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36845.2 LDB: Largest compute 2865 load 0.042771 is 14.3% of average load 0.299723 LDB: Average compute 0.010201 is 3.4% of average load 0.299723 LDB: TIME 36845.2 LOAD: AVG 0.299723 MAX 0.323762 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.24 MB LDB: TIME 36845.2 LOAD: AVG 0.299723 MAX 0.323762 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: TIME 36845.2 LOAD: AVG 0.299723 MAX 0.31613 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.24 MB LDB: ============== END OF LOAD BALANCING =============== 36845.2 LDB: =============== DONE WITH MIGRATION ================ 36845.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46814500 274.464 -899.195 -99.9117 -899.195 -146.142 38.6228 -99.9117 38.6228 -731.807 GPRESSURE: 46814500 203.135 -631.293 95.3644 -945.818 -89.02 80.6483 -123.409 -270.182 -632.328 PRESSAVG: 46814500 41.3574 -7.50771 -5.77599 -7.50771 -53.8429 -27.2317 -5.77599 -27.2317 8.37165 GPRESSAVG: 46814500 40.7057 -8.152 -5.71001 -6.96434 -51.7765 -27.7213 -5.40845 -25.2815 7.62244 TIMING: 46814500 CPU: 36844.6, 0.00853451/step Wall: 36844.6, 0.00853451/step, 7.55185 hours remaining, 3875.238281 MB of memory in use. ENERGY: 46814500 1857.7375 10290.2601 6858.5907 82.8901 -67793.3727 -472.3012 0.0000 0.0000 21790.0837 -27386.1118 307.9742 -49176.1954 -27205.0871 310.1798 -201.1615 -172.7376 311735.5331 -1.3713 -1.1494 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 -50.4337 183.812 83.055 183.812 -26.2139 -14.1516 83.055 -14.1516 7.26324 GPRESSURE: 46815000 20.2196 188.681 195.438 87.9221 -52.4134 197.622 182.723 -164.74 47.0657 PRESSAVG: 46815000 55.3693 13.3173 36.0725 13.3173 -60.0446 -49.0127 36.0725 -49.0127 8.85215 GPRESSAVG: 46815000 56.9146 13.2403 35.669 10.2842 -62.0774 -51.5788 34.6495 -48.9987 10.3691 TIMING: 46815000 CPU: 36848.9, 0.00850489/step Wall: 36848.9, 0.00850488/step, 7.52446 hours remaining, 3875.371094 MB of memory 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 1885.7189 10333.8445 6805.3506 74.2479 -67915.4502 -450.9559 0.0000 0.0000 22072.1360 -27195.1082 311.9607 -49267.2442 -27023.6008 310.2218 -23.1281 4.9573 311147.2443 1.3923 1.7355 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46815000 PRESSURE: 46815500 -243.126 147.787 434.06 147.787 -114.654 -170.739 434.06 -170.739 317.78 GPRESSURE: 46815500 -163.553 187.371 420.789 46.288 -116.389 -5.09282 236.918 -160.311 328.768 PRESSAVG: 46815500 -10.9668 -13.6689 21.7421 -13.6689 17.3241 -1.08741 21.7421 -1.08741 -4.91337 GPRESSAVG: 46815500 -11.6408 -13.1426 20.6343 -13.7106 18.9798 0.0133631 18.7937 -0.976593 -5.23828 TIMING: 46815500 CPU: 36853.1, 0.00849385/step Wall: 36853.1, 0.00849386/step, 7.51352 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46815500 1841.7996 10307.4695 6779.4112 90.8131 -67595.5854 -688.8099 0.0000 0.0000 22071.2505 -27193.6513 311.9482 -49264.9018 -27013.1004 311.0008 -13.3335 16.2754 311424.3564 0.4813 0.7002 LDB: ============= START OF LOAD BALANCING ============== 36858.5 LDB: ============== END OF LOAD BALANCING =============== 36858.5 LDB: =============== DONE WITH MIGRATION ================ 36858.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36858.9 LDB: Largest compute 145 load 0.043262 is 14.4% of average load 0.300595 LDB: Average compute 0.010247 is 3.4% of average load 0.300595 LDB: TIME 36858.9 LOAD: AVG 0.300595 MAX 0.328517 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 36858.9 LOAD: AVG 0.300595 MAX 0.328517 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 36858.9 LOAD: AVG 0.300595 MAX 0.316597 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 36858.9 LDB: =============== DONE WITH MIGRATION ================ 36858.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46816000 -114.421 20.0942 -495.872 20.0942 87.9738 -137.083 -495.872 -137.083 557.96 GPRESSURE: 46816000 -67.8896 -168.318 -419.821 -53.5878 156.957 -169.208 -440.232 -297.512 400.791 PRESSAVG: 46816000 -27.2933 26.4886 14.9591 26.4886 59.0574 -68.3426 14.9591 -68.3426 -11.0116 GPRESSAVG: 46816000 -27.6824 27.7131 15.0896 24.7847 57.984 -67.9375 16.1689 -67.3165 -11.1581 TIMING: 46816000 CPU: 36857.4, 0.00860776/step Wall: 36857.4, 0.00860776/step, 7.61309 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46816000 1822.1689 10440.5739 6788.4686 82.3564 -67949.0606 -550.4486 0.0000 0.0000 22005.7938 -27360.1475 311.0230 -49365.9414 -27189.7331 310.4818 177.1709 163.2860 310182.2011 6.9175 6.3812 PRESSURE: 46816500 -722.457 -154.958 117.049 -154.958 -295.042 375.567 117.049 375.567 -538.439 GPRESSURE: 46816500 -690.315 10.7205 -3.01736 -105.861 -377.947 301.377 64.1472 98.6231 -402.807 PRESSAVG: 46816500 -114.884 29.3058 -6.19123 29.3058 111.902 -13.7742 -6.19123 -13.7742 -7.82822 GPRESSAVG: 46816500 -114.156 26.9596 -6.89138 29.4625 111.103 -12.2524 -4.5672 -13.2273 -7.71956 TIMING: 46816500 CPU: 36861.7, 0.00848237/step Wall: 36861.7, 0.00848237/step, 7.50101 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46816500 1820.7388 10297.7221 6811.8683 92.5021 -67663.5999 -739.5284 0.0000 0.0000 21826.2792 -27554.0177 308.4858 -49380.2969 -27380.5991 309.9729 -518.6464 -490.3564 310058.6081 -3.6036 -3.5908 PRESSURE: 46817000 81.1188 404.971 -132.721 404.971 394.178 -174.68 -132.721 -174.68 -293.852 GPRESSURE: 46817000 99.4008 434.331 72.2003 617.199 409.144 -300.002 -20.9776 55.2234 -265.691 PRESSAVG: 46817000 35.2713 -47.254 -28.9722 -47.254 36.8389 -25.6554 -28.9722 -25.6554 0.402625 GPRESSAVG: 46817000 36.0551 -47.5899 -29.4809 -49.7685 37.8486 -26.5828 -27.0401 -26.1067 0.962889 TIMING: 46817000 CPU: 36865.9, 0.00845758/step Wall: 36865.9, 0.00845758/step, 7.47791 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46817000 1813.5013 10276.2778 6878.4779 94.3069 -67651.1290 -558.6319 0.0000 0.0000 21958.1379 -27189.0591 310.3495 -49147.1970 -27025.4467 309.5381 60.4813 80.9512 310984.9904 24.1709 24.9555 PRESSURE: 46817500 561.127 -433.31 -116.792 -433.31 -289.21 66.5988 -116.792 66.5988 68.0628 GPRESSURE: 46817500 531.417 -342.564 -61.6331 -337.206 -260.148 7.52579 145.104 97.4695 139.891 PRESSAVG: 46817500 -4.05907 -13.1436 16.5669 -13.1436 72.3677 -28.9436 16.5669 -28.9436 -21.6612 GPRESSAVG: 46817500 -6.11464 -11.921 16.6319 -13.2564 72.4887 -28.5426 13.0919 -29.7266 -19.1071 TIMING: 46817500 CPU: 36870.1, 0.00843198/step Wall: 36870.1, 0.00843198/step, 7.4541 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46817500 1900.1176 10370.3495 6785.8295 89.3994 -67853.1789 -591.7856 0.0000 0.0000 22135.6224 -27163.6461 312.8580 -49299.2685 -26987.6394 311.4057 113.3265 137.0536 310079.3875 15.5492 15.7556 LDB: ============= START OF LOAD BALANCING ============== 36872.1 LDB: ============== END OF LOAD BALANCING =============== 36872.1 LDB: =============== DONE WITH MIGRATION ================ 36872.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36872.4 LDB: Largest compute 145 load 0.042690 is 14.2% of average load 0.300669 LDB: Average compute 0.010253 is 3.4% of average load 0.300669 LDB: TIME 36872.4 LOAD: AVG 0.300669 MAX 0.322137 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 36872.4 LOAD: AVG 0.300669 MAX 0.322137 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 36872.4 LOAD: AVG 0.300669 MAX 0.316768 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 36872.4 LDB: =============== DONE WITH MIGRATION ================ 36872.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46818000 606.749 -215.137 453.973 -215.137 253.275 397.657 453.973 397.657 426.922 GPRESSURE: 46818000 532.129 -197.375 441.627 -175.767 549.423 340.477 498.972 298.286 287.891 PRESSAVG: 46818000 -9.86508 -33.0743 -2.82868 -33.0743 -75.7971 -69.067 -2.82868 -69.067 8.16673 GPRESSAVG: 46818000 -10.3251 -36.5321 -2.98454 -31.6137 -77.3621 -69.4649 0.320413 -69.7774 9.87462 TIMING: 46818000 CPU: 36874.3, 0.00846644/step Wall: 36874.3, 0.00846644/step, 7.48339 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46818000 1926.4406 10252.8809 6866.9187 96.7217 -67977.1639 -391.0680 0.0000 0.0000 21663.2565 -27562.0136 306.1817 -49225.2701 -27399.2976 310.4398 428.9823 456.4813 309364.3064 -25.8318 -25.9375 PRESSURE: 46818500 -530.748 -127.761 63.5697 -127.761 210.659 -67.0754 63.5697 -67.0754 540.248 GPRESSURE: 46818500 -430.685 -31.5363 37.669 43.8599 236.347 -33.3588 30.2883 48.4323 445.667 PRESSAVG: 46818500 82.1809 -4.18287 -0.164403 -4.18287 -4.67555 0.503579 -0.164403 0.503579 26.054 GPRESSAVG: 46818500 82.593 -1.33988 -0.538808 -4.70518 -4.58434 1.17434 -0.700195 1.82335 24.4322 TIMING: 46818500 CPU: 36878.6, 0.00846144/step Wall: 36878.6, 0.00846144/step, 7.4778 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46818500 1832.3710 10346.7321 6807.5697 78.4864 -67892.2686 -620.4635 0.0000 0.0000 21926.7248 -27520.8480 309.9055 -49447.5728 -27351.5384 309.3734 73.3863 83.7765 310593.0567 34.5198 34.1470 PRESSURE: 46819000 -175.037 43.7189 -121.483 43.7189 98.2126 -122.777 -121.483 -122.777 -465.379 GPRESSURE: 46819000 39.0014 78.773 -100.897 271.236 15.5729 -123.342 -147.022 -109.028 -478.8 PRESSAVG: 46819000 34.5068 47.2662 8.44827 47.2662 -49.578 60.1159 8.44827 60.1159 -3.44125 GPRESSAVG: 46819000 33.7682 46.9936 10.4381 48.508 -46.4166 62.4698 6.77723 63.1399 -1.54053 TIMING: 46819000 CPU: 36882.8, 0.00847486/step Wall: 36882.8, 0.00847486/step, 7.48848 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46819000 1866.6146 10449.9087 6841.4589 76.7543 -68122.9242 -647.5285 0.0000 0.0000 21867.3118 -27668.4043 309.0658 -49535.7161 -27497.9174 309.2254 -180.7343 -141.4087 309283.2702 -6.1708 -4.7297 LDB: ============= START OF LOAD BALANCING ============== 36885.6 LDB: ============== END OF LOAD BALANCING =============== 36885.6 LDB: =============== DONE WITH MIGRATION ================ 36885.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36886 LDB: Largest compute 1480 load 0.041820 is 13.9% of average load 0.301201 LDB: Average compute 0.010280 is 3.4% of average load 0.301201 LDB: TIME 36886 LOAD: AVG 0.301201 MAX 0.327968 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 36886 LOAD: AVG 0.301201 MAX 0.327968 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 36886 LOAD: AVG 0.301201 MAX 0.317571 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 36886 LDB: =============== DONE WITH MIGRATION ================ 36886 Info: useSync: 1 useProxySync: 0 PRESSURE: 46819500 -353.679 205.774 -225.456 205.774 250.956 87.2193 -225.456 87.2193 -357.677 GPRESSURE: 46819500 -392.34 274.847 -156.429 199.538 379.791 119.582 7.71307 131.227 -357.528 PRESSAVG: 46819500 -1.21052 34.95 -11.7443 34.95 13.9222 61.0756 -11.7443 61.0756 -24.6203 GPRESSAVG: 46819500 -3.74565 33.2256 -12.0512 33.9565 14.3744 64.0893 -8.66525 58.5499 -25.1988 TIMING: 46819500 CPU: 36887.1, 0.00855821/step Wall: 36887.1, 0.00855821/step, 7.56094 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46819500 1838.0272 10362.8908 6817.9947 74.4344 -67910.6717 -644.6831 0.0000 0.0000 21819.3336 -27642.6742 308.3877 -49462.0078 -27471.4938 308.5381 -153.4665 -123.3592 310710.8774 -3.9696 -4.8567 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 -32.8356 86.9699 418.494 86.9699 412.363 -196.472 418.494 -196.472 -299.259 GPRESSURE: 46820000 -86.828 116.95 388.096 132.034 390.812 -132.338 415.034 -95.0466 -194.517 PRESSAVG: 46820000 16.7636 71.3403 20.9435 71.3403 -12.6074 20.5585 20.9435 20.5585 -4.77474 GPRESSAVG: 46820000 17.6502 70.5226 20.5228 71.0379 -14.2222 19.7427 21.188 21.7271 -4.48547 TIMING: 46820000 CPU: 36891.4, 0.00869343/step Wall: 36891.4, 0.00869342/step, 7.67919 hours remaining, 3875.371094 MB of memory 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 1840.8267 10296.4909 6832.8597 85.3692 -68063.2702 -526.4125 0.0000 0.0000 22022.7958 -27511.3404 311.2633 -49534.1362 -27333.9140 309.6687 26.7560 36.4889 310903.2818 -0.2062 -0.3525 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46820000 PRESSURE: 46820500 4.8895 -325.981 26.7189 -325.981 143.139 -259.563 26.7189 -259.563 596.58 GPRESSURE: 46820500 118.331 -226.905 63.7576 -662.211 -26.1586 -357.349 9.08062 -85.0477 743.932 PRESSAVG: 46820500 -43.6027 -6.38829 8.84011 -6.38829 -14.8112 4.60901 8.84011 4.60901 30.2141 GPRESSAVG: 46820500 -46.3632 -5.47141 10.7376 -6.20611 -11.9752 5.8532 8.26223 3.7402 30.3783 TIMING: 46820500 CPU: 36895.7, 0.00852011/step Wall: 36895.7, 0.00852012/step, 7.52492 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46820500 1892.8427 10227.2719 6888.7386 73.1270 -68116.7609 -403.9578 0.0000 0.0000 21962.6138 -27476.1247 310.4127 -49438.7384 -27302.3763 309.9886 248.2027 278.7016 309127.3791 -9.3999 -9.3200 LDB: ============= START OF LOAD BALANCING ============== 36899.4 LDB: ============== END OF LOAD BALANCING =============== 36899.4 LDB: =============== DONE WITH MIGRATION ================ 36899.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36899.7 LDB: Largest compute 1480 load 0.040918 is 13.6% of average load 0.299923 LDB: Average compute 0.010259 is 3.4% of average load 0.299923 LDB: TIME 36899.7 LOAD: AVG 0.299923 MAX 0.328149 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 36899.7 LOAD: AVG 0.299923 MAX 0.328149 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 36899.7 LOAD: AVG 0.299923 MAX 0.316381 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 36899.7 LDB: =============== DONE WITH MIGRATION ================ 36899.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46821000 563.536 309.151 119.217 309.151 184.261 -276.842 119.217 -276.842 189.311 GPRESSURE: 46821000 528.82 465.13 114.29 406.462 174.036 -311.864 211.206 -424.281 272.454 PRESSAVG: 46821000 24.7249 19.6017 10.9496 19.6017 -29.9349 4.90315 10.9496 4.90315 22.0951 GPRESSAVG: 46821000 25.4983 19.405 11.5007 19.9264 -30.9081 4.9843 11.7135 5.35978 22.6919 TIMING: 46821000 CPU: 36899.9, 0.00847991/step Wall: 36899.9, 0.00847991/step, 7.48823 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46821000 1846.2924 10299.2881 6810.3415 95.0245 -68298.2417 -432.9102 0.0000 0.0000 21780.8826 -27899.3228 307.8442 -49680.2054 -27726.4869 308.5596 312.3692 325.1035 308784.1977 5.6283 5.7607 PRESSURE: 46821500 306.267 -46.7957 -135.431 -46.7957 -200.504 -72.4333 -135.431 -72.4333 -435.739 GPRESSURE: 46821500 178.649 -11.2841 87.3337 201.273 -146.679 -218.31 -190.704 -102.241 -260.774 PRESSAVG: 46821500 65.8804 -2.17787 68.6532 -2.17787 -46.1288 -50.1492 68.6532 -50.1492 -25.6711 GPRESSAVG: 46821500 63.8962 -2.65072 69.9558 -2.89731 -45.9861 -51.6065 70.0101 -48.471 -25.7453 TIMING: 46821500 CPU: 36904.2, 0.00845593/step Wall: 36904.2, 0.00845593/step, 7.46588 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46821500 1838.8176 10366.9670 6851.4434 71.1665 -68167.1837 -511.7905 0.0000 0.0000 21733.0021 -27817.5777 307.1675 -49550.5798 -27640.1619 307.4465 -109.9918 -76.2677 308771.3757 -1.9732 -2.6117 PRESSURE: 46822000 31.4541 279.382 -9.99311 279.382 240.508 10.035 -9.99311 10.035 -369.465 GPRESSURE: 46822000 -39.8099 206.249 -110.819 191.418 174.917 3.60692 -12.1426 125.958 -175.496 PRESSAVG: 46822000 -29.7411 28.4666 30.3044 28.4666 18.6154 20.5958 30.3044 20.5958 -5.73308 GPRESSAVG: 46822000 -28.8418 27.8399 31.7068 29.015 16.0167 20.4797 30.1809 23.4174 -4.05319 TIMING: 46822000 CPU: 36908.4, 0.00850392/step Wall: 36908.4, 0.00850392/step, 7.50707 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46822000 1856.7050 10505.4732 6808.1830 81.6053 -67877.2248 -681.6645 0.0000 0.0000 21853.6592 -27453.2636 308.8728 -49306.9229 -27278.9607 309.2887 -32.5010 -13.4630 309862.8249 -5.6196 -5.6261 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 2961 load 0.042347 is 14.1% of average load 0.300896 LDB: Average compute 0.010260 is 3.4% of average load 0.300896 LDB: TIME 36913.3 LOAD: AVG 0.300896 MAX 0.322957 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 36913.3 LOAD: AVG 0.300896 MAX 0.322957 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 36913.3 LOAD: AVG 0.300896 MAX 0.317425 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 36913.3 LDB: =============== DONE WITH MIGRATION ================ 36913.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46822500 -671.552 194.706 -64.7049 194.706 54.6841 247.266 -64.7049 247.266 73.8474 GPRESSURE: 46822500 -498.285 130.695 -94.6926 247.725 -1.72612 200.508 -179.499 320.184 25.7116 PRESSAVG: 46822500 -96.7818 48.4374 56.6339 48.4374 109.9 30.4947 56.6339 30.4947 -31.634 GPRESSAVG: 46822500 -97.37 46.989 55.9901 47.3573 109.59 32.2154 57.1291 30.2269 -31.824 TIMING: 46822500 CPU: 36912.7, 0.00850008/step Wall: 36912.7, 0.00850008/step, 7.5025 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46822500 1917.4457 10333.1717 6825.0187 70.7400 -67916.9673 -742.4729 0.0000 0.0000 21720.5366 -27792.5275 306.9913 -49513.0641 -27630.4006 308.7942 -181.0068 -158.0999 309202.7497 -6.1718 -6.5347 PRESSURE: 46823000 204.213 124.259 -367.116 124.259 -83.4761 -157.109 -367.116 -157.109 -589.38 GPRESSURE: 46823000 238.817 142.161 -234.115 243.685 -81.156 -180.422 -349.943 -77.2358 -548.741 PRESSAVG: 46823000 -15.9182 45.5325 -5.91316 45.5325 37.9202 -26.4536 -5.91316 -26.4536 -4.45077 GPRESSAVG: 46823000 -14.1704 45.8641 -4.88365 46.5684 37.0918 -26.7574 -6.2111 -26.1573 -3.72313 TIMING: 46823000 CPU: 36916.9, 0.00848514/step Wall: 36916.9, 0.00848514/step, 7.48814 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46823000 1911.2774 10379.9311 6865.2036 89.4003 -67804.3151 -730.5567 0.0000 0.0000 22000.5365 -27288.5229 310.9487 -49289.0594 -27115.0797 310.0473 -156.2141 -130.3600 309766.6060 5.8504 6.3994 PRESSURE: 46823500 -218.082 149.699 26.2503 149.699 -67.1663 75.8716 26.2503 75.8716 254.473 GPRESSURE: 46823500 -214.358 85.523 24.3691 28.073 -66.1966 -90.4989 -119.441 136.184 271.859 PRESSAVG: 46823500 -99.3852 52.034 -36.9142 52.034 34.2129 -17.64 -36.9142 -17.64 -21.5356 GPRESSAVG: 46823500 -100.065 52.6587 -38.188 48.5517 34.1827 -16.5119 -37.4711 -17.9502 -20.8502 TIMING: 46823500 CPU: 36921.1, 0.00844176/step Wall: 36921.1, 0.00844176/step, 7.44868 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46823500 1893.8071 10408.6726 6830.9556 79.0261 -68005.2238 -539.2844 0.0000 0.0000 22028.0653 -27303.9816 311.3378 -49332.0468 -27129.2282 310.7333 -10.2587 -2.8986 311446.6354 -28.9027 -28.9108 LDB: ============= START OF LOAD BALANCING ============== 36926.5 LDB: ============== END OF LOAD BALANCING =============== 36926.5 LDB: =============== DONE WITH MIGRATION ================ 36926.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36926.8 LDB: Largest compute 145 load 0.043476 is 14.5% of average load 0.300028 LDB: Average compute 0.010246 is 3.4% of average load 0.300028 LDB: TIME 36926.8 LOAD: AVG 0.300028 MAX 0.327918 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 36926.8 LOAD: AVG 0.300028 MAX 0.327918 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 36926.8 LOAD: AVG 0.300028 MAX 0.315587 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 36926.9 LDB: =============== DONE WITH MIGRATION ================ 36926.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46824000 304.826 284.333 -10.1718 284.333 170.337 -352.844 -10.1718 -352.844 -338.757 GPRESSURE: 46824000 112.442 133.677 192.616 203.579 399.628 -328.83 40.035 -354.979 -320.425 PRESSAVG: 46824000 59.8342 47.9555 45.8402 47.9555 -0.0898875 -13.8209 45.8402 -13.8209 24.8307 GPRESSAVG: 46824000 59.5687 45.8182 49.0889 47.9747 0.785373 -13.6765 45.0207 -13.2288 23.4187 TIMING: 46824000 CPU: 36925.4, 0.00852821/step Wall: 36925.4, 0.00852821/step, 7.52378 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46824000 1854.5644 10406.8414 6885.3780 81.9096 -67980.5269 -482.7259 0.0000 0.0000 22027.5921 -27206.9674 311.3311 -49234.5595 -27031.0557 310.4505 45.4684 63.8817 310872.4759 28.1917 27.9243 PRESSURE: 46824500 -844.149 147.577 322.764 147.577 97.2947 -273.732 322.764 -273.732 -359.135 GPRESSURE: 46824500 -765.609 182.34 285.477 310.539 139.292 -359.988 294.145 -209.115 -451.571 PRESSAVG: 46824500 6.64634 -9.2505 29.5502 -9.2505 -7.63384 -24.9294 29.5502 -24.9294 -25.4845 GPRESSAVG: 46824500 6.66162 -12.4935 29.7006 -9.51916 -8.51845 -26.7197 29.5626 -26.5871 -25.2043 TIMING: 46824500 CPU: 36929.6, 0.0084241/step Wall: 36929.6, 0.0084241/step, 7.43076 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46824500 1931.6904 10331.3299 6851.0135 88.0204 -67916.2622 -719.5171 0.0000 0.0000 22012.9051 -27420.8199 311.1235 -49433.7251 -27245.5029 310.1485 -368.6630 -359.2960 310003.6178 -8.8240 -9.0204 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 -205.563 174.923 228.362 174.923 420.71 86.312 228.362 86.312 483.722 GPRESSURE: 46825000 -263.57 10.0674 355.891 224.863 577.243 42.3935 180.075 153.903 370.419 PRESSAVG: 46825000 -0.179043 43.745 -5.05133 43.745 -30.6964 -16.4798 -5.05133 -16.4798 6.73465 GPRESSAVG: 46825000 -0.060726 46.2369 -7.58343 42.5437 -31.0326 -15.6655 -5.20204 -17.8389 5.02229 TIMING: 46825000 CPU: 36933.9, 0.0085224/step Wall: 36933.9, 0.0085224/step, 7.51628 hours remaining, 3875.371094 MB of memory 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 1850.0858 10364.0721 6842.6818 83.3343 -67767.5355 -615.5661 0.0000 0.0000 22013.5369 -27229.3907 311.1325 -49242.9276 -27040.0977 310.4605 232.9567 228.0310 310471.4023 -8.0469 -8.6903 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46825000 PRESSURE: 46825500 -132.872 -193.735 104.594 -193.735 709.578 320.606 104.594 320.606 28.1276 GPRESSURE: 46825500 -119.361 -88.0203 20.5987 -207.324 687.885 340.109 100.215 229.636 102.936 PRESSAVG: 46825500 -15.7453 -12.1641 -39.0436 -12.1641 -8.75151 -15.6909 -39.0436 -15.6909 -7.67697 GPRESSAVG: 46825500 -14.2812 -11.7768 -41.0603 -9.29147 -8.39916 -16.4136 -41.9911 -17.0237 -7.27136 TIMING: 46825500 CPU: 36938.1, 0.00842286/step Wall: 36938.1, 0.00842286/step, 7.42732 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46825500 1907.6735 10388.9600 6808.4956 79.1346 -67740.2450 -579.9596 0.0000 0.0000 21924.3667 -27211.5743 309.8722 -49135.9410 -27040.3572 310.9968 201.6110 223.8202 310441.4476 -10.7246 -9.9839 LDB: ============= START OF LOAD BALANCING ============== 36940 LDB: ============== END OF LOAD BALANCING =============== 36940 LDB: =============== DONE WITH MIGRATION ================ 36940 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36940.4 LDB: Largest compute 3236 load 0.042281 is 14.1% of average load 0.300808 LDB: Average compute 0.010265 is 3.4% of average load 0.300808 LDB: TIME 36940.4 LOAD: AVG 0.300808 MAX 0.325339 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 36940.4 LOAD: AVG 0.300808 MAX 0.325339 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 36940.4 LOAD: AVG 0.300808 MAX 0.317134 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 36940.4 LDB: =============== DONE WITH MIGRATION ================ 36940.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46826000 13.0875 263.687 80.9285 263.687 67.7141 -147.186 80.9285 -147.186 25.505 GPRESSURE: 46826000 -21.0085 225.199 9.36053 330.594 167.652 -194.258 100.817 -406.548 -13.4148 PRESSAVG: 46826000 14.6578 13.2102 6.15017 13.2102 28.9705 -55.6949 6.15017 -55.6949 17.0421 GPRESSAVG: 46826000 15.538 12.4998 8.55895 12.3953 28.6995 -53.9298 7.41221 -57.4562 15.3158 TIMING: 46826000 CPU: 36942.3, 0.00848137/step Wall: 36942.3, 0.00848137/step, 7.47774 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46826000 1874.9792 10307.3182 6802.0006 89.6915 -68100.7990 -509.3805 0.0000 0.0000 21918.1368 -27618.0531 309.7841 -49536.1899 -27442.9376 309.7461 35.4355 44.4095 311261.9708 20.2235 19.8511 PRESSURE: 46826500 271.438 8.82227 197.275 8.82227 -188.669 23.4991 197.275 23.4991 -188.878 GPRESSURE: 46826500 198.633 82.8118 279.128 55.6672 -90.2341 49.1805 8.48867 46.9261 -151.543 PRESSAVG: 46826500 29.2132 55.9267 4.8529 55.9267 -12.6618 -36.4135 4.8529 -36.4135 -14.2263 GPRESSAVG: 46826500 29.9506 56.0328 4.20576 54.9303 -14.1528 -35.7027 5.58317 -36.3623 -14.1762 TIMING: 46826500 CPU: 36946.5, 0.00844279/step Wall: 36946.5, 0.00844279/step, 7.44255 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46826500 1816.3295 10235.6575 6815.0867 74.8066 -68219.3871 -432.0843 0.0000 0.0000 21959.4265 -27750.1646 310.3677 -49709.5911 -27568.1980 307.7745 -35.3695 -14.3814 310490.2727 0.7751 0.5405 PRESSURE: 46827000 -927.128 273.397 131.685 273.397 -424.54 -357.183 131.685 -357.183 -388.455 GPRESSURE: 46827000 -796.058 431.764 22.0076 285.578 -390.372 -323.329 -74.978 -442.165 -490.938 PRESSAVG: 46827000 -34.2186 -25.1542 -20.9855 -25.1542 22.3366 -15.972 -20.9855 -15.972 -13.1372 GPRESSAVG: 46827000 -32.3127 -25.7564 -22.7709 -23.6329 22.1325 -17.8766 -21.8817 -16.0503 -11.6106 TIMING: 46827000 CPU: 36950.7, 0.00841914/step Wall: 36950.7, 0.00841914/step, 7.42053 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46827000 1886.3650 10350.5626 6789.3524 92.3087 -67805.2084 -680.2066 0.0000 0.0000 21917.7364 -27449.0900 309.7784 -49366.8264 -27281.6412 308.7370 -580.0409 -559.1225 310718.5644 -8.3397 -7.2636 LDB: ============= START OF LOAD BALANCING ============== 36953.6 LDB: ============== END OF LOAD BALANCING =============== 36953.6 LDB: =============== DONE WITH MIGRATION ================ 36953.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36953.9 LDB: Largest compute 145 load 0.041867 is 13.9% of average load 0.300137 LDB: Average compute 0.010253 is 3.4% of average load 0.300137 LDB: TIME 36953.9 LOAD: AVG 0.300137 MAX 0.326341 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 36953.9 LOAD: AVG 0.300137 MAX 0.326341 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 36953.9 LOAD: AVG 0.300137 MAX 0.316434 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 36953.9 LDB: =============== DONE WITH MIGRATION ================ 36953.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46827500 697.951 -170.322 -197.437 -170.322 -258.034 -192.103 -197.437 -192.103 -294.822 GPRESSURE: 46827500 597.532 -296.456 -150.782 -167.041 -169.322 -118.451 -171.55 -76.4085 -270.631 PRESSAVG: 46827500 -66.4239 50.1039 31.4855 50.1039 38.2219 6.38032 31.4855 6.38032 9.46456 GPRESSAVG: 46827500 -66.3736 49.3454 31.2021 51.5428 39.0879 8.50654 32.7292 6.4658 10.2959 TIMING: 46827500 CPU: 36955, 0.00840865/step Wall: 36955, 0.00840865/step, 7.41012 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46827500 1891.6529 10370.7449 6833.7226 95.3550 -68011.1802 -433.7265 0.0000 0.0000 22004.8274 -27248.6040 311.0094 -49253.4313 -27072.9068 311.0010 48.3651 52.5260 309979.7206 -6.2458 -5.6632 PRESSURE: 46828000 346.098 88.9225 -14.4462 88.9225 -154.533 10.8517 -14.4462 10.8517 739.305 GPRESSURE: 46828000 362.452 180.763 89.3004 9.22693 -46.0722 138.165 42.9835 179.885 695.903 PRESSAVG: 46828000 -15.1682 4.24666 -23.2416 4.24666 43.837 -35.2102 -23.2416 -35.2102 8.82325 GPRESSAVG: 46828000 -15.9962 5.81812 -25.3677 3.99424 43.7071 -36.3998 -24.8838 -33.2774 9.27948 TIMING: 46828000 CPU: 36959.2, 0.00841685/step Wall: 36959.2, 0.00841685/step, 7.41618 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46828000 1822.1723 10276.2841 6822.2432 85.1647 -68194.6183 -406.5996 0.0000 0.0000 22033.1464 -27562.2072 311.4096 -49595.3536 -27384.2023 310.4289 310.2898 337.4277 311468.5178 12.4973 12.3301 PRESSURE: 46828500 434.651 -131.629 265.792 -131.629 314.082 142.396 265.792 142.396 -398.6 GPRESSURE: 46828500 549.248 -235.336 232.805 -139.891 358.332 -21.5127 129.194 58.1419 -544.85 PRESSAVG: 46828500 -30.6057 -16.4912 67.1113 -16.4912 32.4895 68.7519 67.1113 68.7519 -4.64798 GPRESSAVG: 46828500 -32.6398 -19.106 66.78 -15.4257 29.98 69.2177 65.9035 69.6396 -3.14821 TIMING: 46828500 CPU: 36963.4, 0.00840565/step Wall: 36963.4, 0.00840565/step, 7.40515 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46828500 1924.5379 10378.9904 6825.1483 88.9276 -68124.2419 -402.8403 0.0000 0.0000 21773.8790 -27535.5990 307.7452 -49309.4780 -27363.0385 308.5807 116.7107 120.9102 309003.6560 -0.9214 -1.9360 LDB: ============= START OF LOAD BALANCING ============== 36967 LDB: ============== END OF LOAD BALANCING =============== 36967 LDB: =============== DONE WITH MIGRATION ================ 36967 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36967.4 LDB: Largest compute 2865 load 0.042155 is 14.0% of average load 0.301023 LDB: Average compute 0.010257 is 3.4% of average load 0.301023 LDB: TIME 36967.4 LOAD: AVG 0.301023 MAX 0.330299 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 36967.4 LOAD: AVG 0.301023 MAX 0.330299 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 36967.4 LOAD: AVG 0.301023 MAX 0.31727 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 36967.4 LDB: =============== DONE WITH MIGRATION ================ 36967.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46829000 -97.2373 -215.097 355.86 -215.097 164.601 -61.9118 355.86 -61.9118 -427.114 GPRESSURE: 46829000 86.5881 -267.42 367.856 -242.947 -45.4755 -227.798 406.001 -249.049 -431.258 PRESSAVG: 46829000 44.081 14.183 10.0014 14.183 2.54688 1.14775 10.0014 1.14775 -7.58047 GPRESSAVG: 46829000 43.8383 14.2591 10.0355 13.5366 2.52589 0.61771 8.44538 3.07248 -7.65121 TIMING: 46829000 CPU: 36967.6, 0.00848184/step Wall: 36967.6, 0.00848184/step, 7.47108 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46829000 1858.6887 10398.3518 6831.9844 82.8215 -67798.4480 -631.3755 0.0000 0.0000 21658.2358 -27599.7414 306.1107 -49257.9772 -27432.2553 308.5511 -119.9168 -130.0485 311345.4123 13.0158 12.9043 PRESSURE: 46829500 -268.42 -206.366 -39.4231 -206.366 165.896 304.017 -39.4231 304.017 186.686 GPRESSURE: 46829500 -172.713 -153.679 -245.932 -101.416 41.9193 166.541 -30.3929 24.2584 201.114 PRESSAVG: 46829500 -4.94946 0.770464 -26.336 0.770464 -25.1745 -1.35726 -26.336 -1.35726 -17.0766 GPRESSAVG: 46829500 -4.12443 1.51948 -25.5491 3.54109 -23.9736 -0.109091 -26.4196 -1.16241 -17.7703 TIMING: 46829500 CPU: 36971.8, 0.00844301/step Wall: 36971.8, 0.00844301/step, 7.43571 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46829500 1874.4040 10474.9421 6891.1673 82.5360 -67976.3290 -476.7773 0.0000 0.0000 21779.6374 -27350.4196 307.8266 -49130.0569 -27181.7630 309.0588 28.0540 23.4399 309948.9000 -15.7335 -15.2894 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 -26.3039 134.134 -395.408 134.134 171.596 -50.2583 -395.408 -50.2583 -277.821 GPRESSURE: 46830000 5.0079 98.9075 -407.366 228.107 128.911 54.5492 -149.652 -16.1032 -239.403 PRESSAVG: 46830000 33.1969 63.6946 11.8306 63.6946 20.8532 -37.3203 11.8306 -37.3203 11.7002 GPRESSAVG: 46830000 31.6915 64.5784 10.5506 62.5234 21.2046 -35.9943 13.8514 -38.5808 13.7619 TIMING: 46830000 CPU: 36976, 0.00844424/step Wall: 36976, 0.00844424/step, 7.43562 hours remaining, 3875.371094 MB of memory 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 1889.9590 10519.9759 6809.6082 88.8019 -67938.3027 -520.9096 0.0000 0.0000 21967.9644 -27182.9030 310.4884 -49150.8674 -27022.4074 310.8950 -44.1765 -35.1611 310309.5762 21.9168 22.2193 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46830000 LDB: ============= START OF LOAD BALANCING ============== 36980.5 LDB: ============== END OF LOAD BALANCING =============== 36980.5 LDB: =============== DONE WITH MIGRATION ================ 36980.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36980.9 LDB: Largest compute 3195 load 0.044348 is 14.7% of average load 0.300929 LDB: Average compute 0.010263 is 3.4% of average load 0.300929 LDB: TIME 36980.9 LOAD: AVG 0.300929 MAX 0.324908 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 36980.9 LOAD: AVG 0.300929 MAX 0.324908 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 36980.9 LOAD: AVG 0.300929 MAX 0.317288 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 36980.9 LDB: =============== DONE WITH MIGRATION ================ 36980.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46830500 213.561 -16.1812 -187.068 -16.1812 104.354 504.255 -187.068 504.255 12.4286 GPRESSURE: 46830500 208.909 -57.8136 -121.869 -96.2728 130.551 505.742 -26.4751 597.836 0.903702 PRESSAVG: 46830500 -43.9305 29.1807 5.38938 29.1807 46.8287 -2.5432 5.38938 -2.5432 -2.42529 GPRESSAVG: 46830500 -41.8052 29.2137 5.94484 28.6456 44.8695 -3.01054 3.78783 -1.34313 -2.15947 TIMING: 46830500 CPU: 36980.3, 0.00843883/step Wall: 36980.3, 0.00843883/step, 7.42969 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46830500 1929.3733 10420.5822 6793.7623 77.5836 -67973.3908 -391.3578 0.0000 0.0000 22006.8418 -27136.6055 311.0378 -49143.4473 -26972.7328 311.3716 110.1145 113.4546 311189.8735 0.1576 0.3016 PRESSURE: 46831000 366.279 310.556 315.669 310.556 166.178 346.754 315.669 346.754 -164.096 GPRESSURE: 46831000 363.547 412.697 283.803 94.65 302.166 340.464 240.983 97.5595 -254.485 PRESSAVG: 46831000 -93.5399 -9.13084 64.1036 -9.13084 56.0943 -46.7903 64.1036 -46.7903 -23.4796 GPRESSAVG: 46831000 -94.8861 -9.54179 64.6354 -9.74072 57.9291 -47.2921 63.5861 -44.0847 -21.2832 TIMING: 46831000 CPU: 36984.5, 0.00840869/step Wall: 36984.5, 0.00840869/step, 7.40199 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46831000 1884.4308 10459.7158 6860.5553 75.5878 -67676.5273 -559.9112 0.0000 0.0000 21956.6728 -26999.4761 310.3288 -48956.1489 -26827.0321 311.2661 122.7869 137.0760 311482.1838 -20.3084 -19.4134 PRESSURE: 46831500 -255.607 -191.78 197.424 -191.78 -61.1969 -189.61 197.424 -189.61 -58.0642 GPRESSURE: 46831500 -251.526 -500.422 84.3073 -97.2715 35.886 -98.9851 486.483 -157.946 -117.821 PRESSAVG: 46831500 0.828288 18.6322 -1.34125 18.6322 38.3421 43.2243 -1.34125 43.2243 -18.1419 GPRESSAVG: 46831500 1.42635 18.1229 -1.2925 18.5345 37.6821 42.8866 -2.64406 43.4799 -19.0656 TIMING: 46831500 CPU: 36988.7, 0.00842635/step Wall: 36988.7, 0.00842635/step, 7.41636 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46831500 1881.8775 10430.6986 6858.3544 76.6408 -67289.3991 -862.0766 0.0000 0.0000 21904.6059 -26999.2985 309.5929 -48903.9044 -26835.5719 312.0026 -124.9561 -111.1537 310892.4588 7.0095 6.6809 LDB: ============= START OF LOAD BALANCING ============== 36994 LDB: ============== END OF LOAD BALANCING =============== 36994 LDB: =============== DONE WITH MIGRATION ================ 36994 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36994.3 LDB: Largest compute 3054 load 0.043092 is 14.4% of average load 0.299847 LDB: Average compute 0.010256 is 3.4% of average load 0.299847 LDB: TIME 36994.4 LOAD: AVG 0.299847 MAX 0.329458 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 36994.4 LOAD: AVG 0.299847 MAX 0.329458 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 36994.4 LOAD: AVG 0.299847 MAX 0.316333 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 36994.4 LDB: =============== DONE WITH MIGRATION ================ 36994.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46832000 -467.56 -152.621 4.20839 -152.621 -344.873 96.9101 4.20839 96.9101 -142.047 GPRESSURE: 46832000 -477.753 -137.72 135.847 -39.7553 -311.342 45.8028 52.3923 97.1803 -121.533 PRESSAVG: 46832000 4.92211 57.7339 -1.0844 57.7339 -1.10455 -1.80188 -1.0844 -1.80188 -19.4906 GPRESSAVG: 46832000 6.28189 58.9996 0.604526 58.9063 -2.23619 -2.54412 0.208183 -2.59203 -21.2275 TIMING: 46832000 CPU: 36992.9, 0.00842702/step Wall: 36992.9, 0.00842702/step, 7.41578 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46832000 1879.7732 10305.3180 6829.3066 79.0723 -67623.5863 -687.3379 0.0000 0.0000 21975.2556 -27242.1985 310.5914 -49217.4541 -27066.3865 311.8040 -318.1599 -303.5429 310891.5069 -5.2243 -5.7273 PRESSURE: 46832500 442.034 -243.271 93.4505 -243.271 -222.445 -380.477 93.4505 -380.477 459.17 GPRESSURE: 46832500 468.423 -231.713 50.6408 -299.994 -192.804 -268.997 205.12 -25.7414 472.51 PRESSAVG: 46832500 -25.5692 -41.672 51.4396 -41.672 26.3924 47.4483 51.4396 47.4483 -1.74117 GPRESSAVG: 46832500 -26.9973 -41.305 50.5083 -41.9379 24.9711 46.1505 49.913 47.0871 -1.55322 TIMING: 46832500 CPU: 36997.1, 0.00842209/step Wall: 36997.1, 0.00842209/step, 7.41027 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46832500 1869.1849 10345.4242 6826.1472 85.8174 -67844.7764 -656.4533 0.0000 0.0000 22188.8692 -27185.7867 313.6106 -49374.6559 -27016.4494 311.1414 226.2530 249.3764 309608.1973 -0.3060 -1.1931 PRESSURE: 46833000 -370.844 -255.545 88.1821 -255.545 -699.742 -116.769 88.1821 -116.769 -274.575 GPRESSURE: 46833000 -529.545 -355.841 56.1517 -349.804 -547.26 29.2357 102.769 -101.515 -254.42 PRESSAVG: 46833000 -57.2228 36.203 -2.92585 36.203 31.5368 -18.041 -2.92585 -18.041 20.1101 GPRESSAVG: 46833000 -56.3176 35.9709 -2.40663 34.9781 31.579 -18.2067 -3.96495 -18.405 19.7911 TIMING: 46833000 CPU: 37001.3, 0.00839728/step Wall: 37001.3, 0.00839728/step, 7.38727 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46833000 1890.5258 10284.8882 6804.3420 87.5478 -67824.5250 -679.4034 0.0000 0.0000 22059.8839 -27376.7408 311.7875 -49436.6247 -27199.9683 311.2648 -448.3872 -443.7414 310436.4137 -1.8586 -1.6492 PRESSURE: 46833500 -656.991 -448.068 5.69669 -448.068 -273.874 230.968 5.69669 230.968 319.624 GPRESSURE: 46833500 -702.749 -332.442 -92.3778 -487.607 -211.47 329.188 -172.814 232.042 374.33 PRESSAVG: 46833500 -53.8027 17.481 -60.5088 17.481 23.9487 -74.2905 -60.5088 -74.2905 -2.81325 GPRESSAVG: 46833500 -54.3084 17.5033 -60.3475 18.9241 23.988 -75.128 -59.7805 -73.0708 -1.17335 TIMING: 46833500 CPU: 37005.5, 0.00841256/step Wall: 37005.5, 0.00841256/step, 7.39955 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46833500 1858.5068 10365.8084 6873.2819 83.2136 -67791.0338 -624.2073 0.0000 0.0000 21928.3009 -27306.1296 309.9278 -49234.4305 -27141.5525 310.2470 -203.7467 -179.9628 310134.5660 -10.8891 -10.4979 LDB: ============= START OF LOAD BALANCING ============== 37007.5 LDB: ============== END OF LOAD BALANCING =============== 37007.5 LDB: =============== DONE WITH MIGRATION ================ 37007.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37007.8 LDB: Largest compute 89 load 0.042284 is 14.1% of average load 0.300613 LDB: Average compute 0.010263 is 3.4% of average load 0.300613 LDB: TIME 37007.8 LOAD: AVG 0.300613 MAX 0.319485 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37007.8 LOAD: AVG 0.300613 MAX 0.319485 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37007.8 LOAD: AVG 0.300613 MAX 0.317094 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37007.8 LDB: =============== DONE WITH MIGRATION ================ 37007.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46834000 131.934 441.204 60.3662 441.204 79.1061 -1.64335 60.3662 -1.64335 1289.86 GPRESSURE: 46834000 182.016 329.397 249.215 551.424 214.938 126.317 283.039 180.3 1214.39 PRESSAVG: 46834000 -26.9876 23.1617 -36.7197 23.1617 41.4417 33.0279 -36.7197 33.0279 -13.4533 GPRESSAVG: 46834000 -24.6877 24.8908 -37.7295 24.4462 41.8864 33.9734 -36.1015 32.0904 -14.6818 TIMING: 46834000 CPU: 37009.7, 0.00845945/step Wall: 37009.7, 0.00845945/step, 7.43962 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46834000 1846.7726 10501.3958 6890.4568 75.6214 -67918.2898 -536.6953 0.0000 0.0000 21850.2200 -27290.5186 308.8242 -49140.7385 -27128.3331 310.6443 500.3005 537.1135 309857.6096 0.3336 0.8390 PRESSURE: 46834500 138.488 -103.814 500.315 -103.814 321.212 -184.417 500.315 -184.417 393.912 GPRESSURE: 46834500 159.967 -112.984 615.888 -114.689 386.126 -233.202 463.425 -49.9373 373.719 PRESSAVG: 46834500 -49.233 104.841 17.2124 104.841 21.2713 13.1767 17.2124 13.1767 -0.764231 GPRESSAVG: 46834500 -49.4421 105.541 16.2692 103.279 20.6735 15.5566 17.0133 13.1901 1.45337 TIMING: 46834500 CPU: 37014, 0.00843668/step Wall: 37014, 0.00843668/step, 7.41842 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46834500 1840.9709 10292.0783 6849.9661 91.4769 -67697.9253 -601.3871 0.0000 0.0000 22059.6387 -27165.1815 311.7840 -49224.8202 -26982.1527 311.6368 284.5376 306.6039 311600.3868 -9.5753 -9.1051 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 9.35883 -221.032 -302.011 -221.032 301.43 242.574 -302.011 242.574 458.737 GPRESSURE: 46835000 7.3531 13.7648 -445.661 -62.1085 193.124 273.279 -127.182 64.5613 684.029 PRESSAVG: 46835000 -42.7331 19.1895 1.16824 19.1895 27.1885 -39.9486 1.16824 -39.9486 10.2825 GPRESSAVG: 46835000 -42.3771 16.8081 0.133913 19.7024 28.1032 -40.096 2.61271 -39.0338 9.63619 TIMING: 46835000 CPU: 37018.2, 0.00849409/step Wall: 37018.2, 0.00849409/step, 7.46772 hours remaining, 3875.371094 MB of memory 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 1873.6826 10303.3723 6846.7947 83.9507 -67811.2165 -495.5002 0.0000 0.0000 21969.6656 -27229.2509 310.5124 -49198.9164 -27062.2400 311.2030 256.5085 294.8353 310505.4522 -1.7540 -1.5459 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46835000 LDB: ============= START OF LOAD BALANCING ============== 37021 LDB: ============== END OF LOAD BALANCING =============== 37021 LDB: =============== DONE WITH MIGRATION ================ 37021 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37021.4 LDB: Largest compute 89 load 0.043472 is 14.4% of average load 0.300887 LDB: Average compute 0.010251 is 3.4% of average load 0.300887 LDB: TIME 37021.4 LOAD: AVG 0.300887 MAX 0.324592 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37021.4 LOAD: AVG 0.300887 MAX 0.324592 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37021.4 LOAD: AVG 0.300887 MAX 0.317208 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37021.4 LDB: =============== DONE WITH MIGRATION ================ 37021.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46835500 149.262 -136.464 20.0803 -136.464 -60.0501 -14.6967 20.0803 -14.6967 -53.8841 GPRESSURE: 46835500 288.646 -64.7973 -78.6912 -38.2069 -53.1566 -82.6761 -352.437 28.5156 -69.2349 PRESSAVG: 46835500 -17.2842 91.7371 -63.6595 91.7371 -3.60331 -56.0628 -63.6595 -56.0628 12.852 GPRESSAVG: 46835500 -17.1558 93.0588 -65.7144 90.0905 -3.67623 -55.4282 -67.0173 -55.7315 11.3892 TIMING: 46835500 CPU: 37022.4, 0.00844305/step Wall: 37022.4, 0.00844305/step, 7.42167 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46835500 1781.6405 10409.3454 6852.9612 78.5037 -67564.4494 -843.2225 0.0000 0.0000 21862.9943 -27422.2268 309.0047 -49285.2211 -27244.5655 309.9275 11.7758 55.4180 309306.5816 -2.6785 -3.1476 PRESSURE: 46836000 -535.224 475.256 -160.932 475.256 624.99 230.288 -160.932 230.288 127.535 GPRESSURE: 46836000 -415.443 273.872 -110.767 639.401 419.406 274.481 -64.9041 181.847 215.258 PRESSAVG: 46836000 -9.83652 -31.5679 14.0161 -31.5679 33.2873 16.2983 14.0161 16.2983 6.65772 GPRESSAVG: 46836000 -10.3848 -32.4278 15.1673 -31.8617 32.3583 16.8044 12.5051 13.6496 5.98536 TIMING: 46836000 CPU: 37026.7, 0.00845382/step Wall: 37026.7, 0.00845382/step, 7.42997 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46836000 1890.9580 10258.1254 6842.5317 76.4940 -67947.4641 -505.8446 0.0000 0.0000 22150.3355 -27234.8641 313.0659 -49385.1996 -27058.5450 309.8303 72.4336 73.0736 310452.2344 10.0362 9.3196 PRESSURE: 46836500 -147.364 -161.232 57.5528 -161.232 0.157624 -56.5641 57.5528 -56.5641 717.482 GPRESSURE: 46836500 60.7701 -233.531 29.1973 -149.97 74.3253 -62.048 -86.2575 -51.2562 548.684 PRESSAVG: 46836500 21.5725 -31.2514 -29.7158 -31.2514 -73.1904 34.8495 -29.7158 34.8495 3.59946 GPRESSAVG: 46836500 21.6206 -32.1803 -30.581 -28.113 -73.3506 34.2516 -27.2376 36.991 4.30601 TIMING: 46836500 CPU: 37030.9, 0.00843578/step Wall: 37030.9, 0.00843578/step, 7.41295 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46836500 1863.3256 10403.6095 6869.7144 83.7721 -67874.4033 -545.1678 0.0000 0.0000 21881.7029 -27317.4466 309.2692 -49199.1495 -27159.6037 310.5530 190.0918 227.9263 311685.0053 -16.0061 -15.8080 LDB: ============= START OF LOAD BALANCING ============== 37034.5 LDB: ============== END OF LOAD BALANCING =============== 37034.5 LDB: =============== DONE WITH MIGRATION ================ 37034.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37034.9 LDB: Largest compute 145 load 0.042477 is 14.2% of average load 0.298871 LDB: Average compute 0.010202 is 3.4% of average load 0.298871 LDB: TIME 37034.9 LOAD: AVG 0.298871 MAX 0.327295 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37034.9 LOAD: AVG 0.298871 MAX 0.327295 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37034.9 LOAD: AVG 0.298871 MAX 0.315227 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37034.9 LDB: =============== DONE WITH MIGRATION ================ 37034.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46837000 -239.711 152.251 269.318 152.251 56.0589 197.231 269.318 197.231 653.906 GPRESSURE: 46837000 -153.96 34.9308 325.912 293.217 99.4176 166.899 184.31 229.328 527.848 PRESSAVG: 46837000 33.026 -17.4336 26.4915 -17.4336 -8.17675 -21.3591 26.4915 -21.3591 20.999 GPRESSAVG: 46837000 31.8317 -16.5552 28.8251 -19.1969 -7.61366 -23.7837 25.9723 -21.007 21.7772 TIMING: 46837000 CPU: 37035.1, 0.00850522/step Wall: 37035.1, 0.00850522/step, 7.47278 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46837000 1864.5328 10493.2105 6839.1182 79.4099 -67802.6219 -635.9062 0.0000 0.0000 22140.8646 -27021.3922 312.9321 -49162.2568 -26846.4945 311.4592 156.7515 157.7685 311434.9565 15.2828 15.3317 PRESSURE: 46837500 -131.242 105.998 182.13 105.998 -439.571 -198.623 182.13 -198.623 -100.316 GPRESSURE: 46837500 -176.636 179.37 158.064 17.9599 -355.365 -6.30088 259.032 -79.7294 -152.281 PRESSAVG: 46837500 47.5189 14.6818 -3.82707 14.6818 -70.3072 -8.51002 -3.82707 -8.51002 -5.22929 GPRESSAVG: 46837500 48.7054 15.0974 -5.35113 15.6155 -71.7993 -11.0618 -3.96897 -6.92764 -6.2465 TIMING: 46837500 CPU: 37039.4, 0.00845995/step Wall: 37039.4, 0.00845995/step, 7.43183 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46837500 1887.6302 10556.3587 6838.7700 83.3046 -67903.8036 -546.4070 0.0000 0.0000 21845.5385 -27238.6088 308.7580 -49084.1473 -27062.1866 310.7770 -223.7095 -228.0939 311779.7572 -9.3392 -9.7801 PRESSURE: 46838000 44.8894 133.981 628.27 133.981 -185.032 -250.778 628.27 -250.778 -199.428 GPRESSURE: 46838000 78.0654 223.884 547.614 147.255 -105.968 -372.43 678.362 -56.8658 -271.555 PRESSAVG: 46838000 8.39852 1.7899 24.7844 1.7899 -15.1757 -3.30352 24.7844 -3.30352 -38.3032 GPRESSAVG: 46838000 9.40272 1.44067 24.7403 -1.57364 -16.5492 -1.44414 24.6911 -5.41031 -38.2395 TIMING: 46838000 CPU: 37043.6, 0.00847713/step Wall: 37043.6, 0.00847713/step, 7.44575 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46838000 1885.7852 10350.4777 6817.4037 83.7330 -67693.2611 -736.2801 0.0000 0.0000 21758.1906 -27533.9509 307.5235 -49292.1415 -27364.1625 309.7027 -113.1903 -99.8192 311207.1617 -15.0268 -15.1286 LDB: ============= START OF LOAD BALANCING ============== 37048.1 LDB: ============== END OF LOAD BALANCING =============== 37048.1 LDB: =============== DONE WITH MIGRATION ================ 37048.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37048.4 LDB: Largest compute 2939 load 0.042904 is 14.2% of average load 0.301253 LDB: Average compute 0.010244 is 3.4% of average load 0.301253 LDB: TIME 37048.4 LOAD: AVG 0.301253 MAX 0.335443 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37048.5 LOAD: AVG 0.301253 MAX 0.335443 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37048.5 LOAD: AVG 0.301253 MAX 0.317815 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37048.5 LDB: =============== DONE WITH MIGRATION ================ 37048.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46838500 -264.207 -418.195 -467.578 -418.195 -197.306 -196.16 -467.578 -196.16 -737.568 GPRESSURE: 46838500 -257.861 -164.488 -341.877 -371.937 -241.839 -178.493 -316.087 -69.5999 -674.47 PRESSAVG: 46838500 -97.3452 43.9678 27.8143 43.9678 88.9882 -38.5838 27.8143 -38.5838 -14.9757 GPRESSAVG: 46838500 -97.9904 43.9974 26.5143 44.0537 88.6468 -39.646 30.0373 -37.6213 -14.5465 TIMING: 46838500 CPU: 37047.8, 0.00849367/step Wall: 37047.8, 0.00849367/step, 7.45909 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46838500 1890.8859 10353.8043 6856.7411 85.8398 -67827.3506 -606.0205 0.0000 0.0000 22068.4548 -27177.6451 311.9087 -49246.1000 -27000.6559 309.5999 -399.6936 -391.3898 311421.7597 -7.7776 -7.9634 PRESSURE: 46839000 -142.335 367.789 233.289 367.789 -371.013 60.3117 233.289 60.3117 -437.845 GPRESSURE: 46839000 -69.844 365.103 92.3474 141.045 -443.856 150.12 177.932 99.4801 -359.866 PRESSAVG: 46839000 26.8038 -17.7689 56.3451 -17.7689 2.77334 -3.11051 56.3451 -3.11051 -8.4354 GPRESSAVG: 46839000 26.2494 -17.4073 55.9456 -19.0673 1.49307 -3.4383 54.9721 -3.98413 -9.32187 TIMING: 46839000 CPU: 37052.1, 0.00844945/step Wall: 37052.1, 0.00844945/step, 7.41909 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46839000 1838.4662 10304.4669 6826.3156 77.9640 -67819.7548 -548.8593 0.0000 0.0000 21983.3153 -27338.0859 310.7053 -49321.4012 -27162.6500 310.1272 -317.0644 -291.1884 309991.1522 7.0473 6.1402 PRESSURE: 46839500 340.538 134.75 73.0066 134.75 -406.695 -293.414 73.0066 -293.414 -309.872 GPRESSURE: 46839500 475.829 96.8544 179.249 27.5201 -534.998 -316.95 76.86 -118.139 -265.673 PRESSAVG: 46839500 -11.8231 5.89058 -15.1924 5.89058 -18.6056 -28.8032 -15.1924 -28.8032 -1.52405 GPRESSAVG: 46839500 -11.4317 6.1846 -14.9766 5.2264 -19.1934 -27.4731 -14.5509 -28.1345 -0.101958 TIMING: 46839500 CPU: 37056.3, 0.00845374/step Wall: 37056.3, 0.00845374/step, 7.42168 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46839500 1840.9094 10274.7025 6807.3545 83.1493 -67864.5546 -459.2363 0.0000 0.0000 21961.3099 -27356.3654 310.3943 -49317.6753 -27187.5828 309.7703 -125.3431 -108.2810 312092.8298 -10.6509 -10.2424 LDB: ============= START OF LOAD BALANCING ============== 37061.6 LDB: ============== END OF LOAD BALANCING =============== 37061.6 LDB: =============== DONE WITH MIGRATION ================ 37061.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37062 LDB: Largest compute 2939 load 0.043086 is 14.4% of average load 0.299543 LDB: Average compute 0.010210 is 3.4% of average load 0.299543 LDB: TIME 37062 LOAD: AVG 0.299543 MAX 0.326088 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37062 LOAD: AVG 0.299543 MAX 0.326088 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37062 LOAD: AVG 0.299543 MAX 0.315738 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37062 LDB: =============== DONE WITH MIGRATION ================ 37062 Info: useSync: 1 useProxySync: 0 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 985.308 -39.5516 -39.1419 -39.5516 407.238 -167.009 -39.1419 -167.009 676.04 GPRESSURE: 46840000 1060.28 -155.572 181.741 -211.177 495.612 -167.466 -29.0681 -254.219 553.226 PRESSAVG: 46840000 -38.2143 37.1071 -22.4999 37.1071 11.2698 -50.2046 -22.4999 -50.2046 -33.6396 GPRESSAVG: 46840000 -37.8063 37.5003 -22.2509 35.2785 11.6661 -49.2826 -22.7674 -52.2708 -35.2139 TIMING: 46840000 CPU: 37060.5, 0.00846786/step Wall: 37060.5, 0.00846786/step, 7.4329 hours remaining, 3875.371094 MB of memory 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 1813.1005 10174.8607 6869.3562 84.0298 -67772.8227 -428.9778 0.0000 0.0000 21978.6711 -27281.7822 310.6397 -49260.4533 -27106.4003 309.7382 689.5287 703.0381 311015.1189 -20.1947 -20.4514 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46840000 PRESSURE: 46840500 -137.503 142.898 265.468 142.898 705.942 298.882 265.468 298.882 301.312 GPRESSURE: 46840500 56.2397 -62.4321 310.587 236.841 669.942 192.407 376.307 205.571 257.016 PRESSAVG: 46840500 -41.8385 19.0351 5.72276 19.0351 53.7567 -15.5533 5.72276 -15.5533 14.716 GPRESSAVG: 46840500 -43.0066 19.6895 5.1088 17.6702 53.5287 -15.9197 7.14402 -17.6363 14.322 TIMING: 46840500 CPU: 37064.7, 0.00842302/step Wall: 37064.7, 0.00842302/step, 7.39237 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46840500 1883.6569 10337.0743 6869.1026 74.9317 -67867.6637 -436.2701 0.0000 0.0000 21997.6957 -27141.4728 310.9086 -49139.1684 -26968.0071 310.7369 289.9170 327.7327 311514.6680 8.8781 8.2814 PRESSURE: 46841000 -597.735 54.5057 231.783 54.5057 -36.4129 234.031 231.783 234.031 589.667 GPRESSURE: 46841000 -588.392 205.416 161.975 142.609 54.7472 345.952 164.13 180.091 512.307 PRESSAVG: 46841000 3.19527 5.57891 50.0598 5.57891 -60.487 -62.5667 50.0598 -62.5667 13.0917 GPRESSAVG: 46841000 2.55435 6.09778 48.1305 6.49007 -59.13 -61.0468 48.5211 -59.8234 11.4713 TIMING: 46841000 CPU: 37068.9, 0.00841135/step Wall: 37068.9, 0.00841135/step, 7.38096 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46841000 1821.3073 10469.8257 6911.0499 80.5548 -67312.0333 -836.9028 0.0000 0.0000 21957.8759 -26908.3224 310.3458 -48866.1983 -26742.0251 309.8106 -14.8269 -7.1126 310954.3296 -14.7334 -15.0348 PRESSURE: 46841500 21.0295 -27.9242 -108.178 -27.9242 -304.502 308.203 -108.178 308.203 172.754 GPRESSURE: 46841500 119.163 -116.024 -6.01114 75.2406 -202.41 306.935 -176.141 269.144 -48.9774 PRESSAVG: 46841500 -21.6108 -48.0479 4.79749 -48.0479 51.3529 22.5596 4.79749 22.5596 -9.30885 GPRESSAVG: 46841500 -22.2146 -47.5394 4.06872 -48.9658 50.7404 21.6488 6.68955 22.0394 -9.94065 TIMING: 46841500 CPU: 37073.2, 0.00842417/step Wall: 37073.2, 0.00842417/step, 7.39104 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46841500 1930.5956 10389.9683 6919.1285 80.8219 -67775.2761 -558.0388 0.0000 0.0000 22009.3785 -27003.4221 311.0737 -49012.8007 -26824.0568 312.4914 -36.9062 -44.0746 311498.3305 6.8111 6.1951 LDB: ============= START OF LOAD BALANCING ============== 37075.1 LDB: ============== END OF LOAD BALANCING =============== 37075.1 LDB: =============== DONE WITH MIGRATION ================ 37075.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37075.5 LDB: Largest compute 87 load 0.043089 is 14.3% of average load 0.301097 LDB: Average compute 0.010236 is 3.4% of average load 0.301097 LDB: TIME 37075.5 LOAD: AVG 0.301097 MAX 0.323331 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37075.5 LOAD: AVG 0.301097 MAX 0.323331 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37075.5 LOAD: AVG 0.301097 MAX 0.31751 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37075.5 LDB: =============== DONE WITH MIGRATION ================ 37075.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46842000 -36.1203 -552.869 -231.503 -552.869 -229.069 -418.53 -231.503 -418.53 236.282 GPRESSURE: 46842000 135.7 -612.406 -185.233 -265.765 -282.519 -386.779 -224.832 -171.694 243.464 PRESSAVG: 46842000 -35.038 4.23568 9.27335 4.23568 51.1789 -65.1665 9.27335 -65.1665 30.2383 GPRESSAVG: 46842000 -36.0251 3.68924 11.2195 3.1711 51.3797 -65.2783 6.83923 -63.5887 30.6626 TIMING: 46842000 CPU: 37077.4, 0.00845823/step Wall: 37077.4, 0.00845823/step, 7.41975 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46842000 1935.2221 10323.0235 6904.6033 84.4749 -67736.2410 -722.1366 0.0000 0.0000 21985.4544 -27225.5994 310.7356 -49211.0537 -27058.1957 311.1195 -9.6356 32.2152 311684.8887 15.4597 15.3391 PRESSURE: 46842500 -91.475 -163.14 -275.176 -163.14 -53.2264 329.21 -275.176 329.21 516.857 GPRESSURE: 46842500 57.0172 -248.956 -162.218 -264.988 -67.0329 328.849 -56.0706 344.304 401.497 PRESSAVG: 46842500 -72.1506 -43.1107 43.7425 -43.1107 39.8194 2.00646 43.7425 2.00646 -13.1395 GPRESSAVG: 46842500 -70.2542 -44.1363 41.8457 -43.9453 38.5927 6.00771 43.5363 -0.146946 -14.6698 TIMING: 46842500 CPU: 37081.6, 0.00844278/step Wall: 37081.6, 0.00844278/step, 7.40502 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46842500 1848.9274 10297.3465 6849.3487 83.1056 -68042.8408 -348.4831 0.0000 0.0000 22042.5899 -27270.0059 311.5431 -49312.5958 -27092.7394 310.3106 124.0520 130.4939 311457.9220 -15.1569 -15.4438 PRESSURE: 46843000 -147.098 116.737 86.1302 116.737 -632.521 43.6068 86.1302 43.6068 -149.044 GPRESSURE: 46843000 -217.028 317.166 178.213 112.675 -574.002 -194.86 14.7831 204.836 -100.94 PRESSAVG: 46843000 50.6238 -75.2765 10.2667 -75.2765 -27.7854 -15.3761 10.2667 -15.3761 17.7181 GPRESSAVG: 46843000 50.2417 -72.2114 9.00603 -74.3855 -27.9605 -16.6877 13.2598 -13.4004 19.6717 TIMING: 46843000 CPU: 37085.8, 0.00845974/step Wall: 37085.8, 0.00845974/step, 7.41873 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46843000 1903.7301 10427.9954 6901.0937 74.2447 -67899.3740 -650.1372 0.0000 0.0000 21980.0984 -27262.3489 310.6599 -49242.4473 -27089.6659 310.2204 -309.5541 -297.3232 311025.2586 13.5188 13.9843 LDB: ============= START OF LOAD BALANCING ============== 37088.7 LDB: ============== END OF LOAD BALANCING =============== 37088.7 LDB: =============== DONE WITH MIGRATION ================ 37088.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37089 LDB: Largest compute 2939 load 0.042208 is 14.1% of average load 0.299723 LDB: Average compute 0.010231 is 3.4% of average load 0.299723 LDB: TIME 37089 LOAD: AVG 0.299723 MAX 0.324946 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37089 LOAD: AVG 0.299723 MAX 0.324946 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37089 LOAD: AVG 0.299723 MAX 0.316157 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37089 LDB: =============== DONE WITH MIGRATION ================ 37089 Info: useSync: 1 useProxySync: 0 PRESSURE: 46843500 -1177.9 -126.406 -196.881 -126.406 -787.643 -251.133 -196.881 -251.133 326.868 GPRESSURE: 46843500 -1040.4 62.4116 -276.568 -70.7953 -636.151 -157.369 -109.363 -153.112 117.528 PRESSAVG: 46843500 -74.4784 -4.12292 -4.79016 -4.12292 54.4937 -42.4757 -4.79016 -42.4757 -17.4656 GPRESSAVG: 46843500 -71.8909 -6.04244 -4.75732 -3.69383 52.3723 -43.0037 -4.42588 -42.2128 -15.709 TIMING: 46843500 CPU: 37090.1, 0.00848131/step Wall: 37090.1, 0.00848131/step, 7.43646 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46843500 1798.4145 10370.4423 6869.6316 83.1642 -67681.9017 -794.9409 0.0000 0.0000 22079.8777 -27275.3123 312.0701 -49355.1900 -27097.1119 310.7406 -546.2250 -519.6738 310717.6964 -12.4834 -11.7425 PRESSURE: 46844000 234.928 164.797 -37.079 164.797 -422.438 -133.551 -37.079 -133.551 -175.827 GPRESSURE: 46844000 222.901 2.62024 -126.294 132.999 -363.588 -96.1992 -206.572 -100.669 -130.874 PRESSAVG: 46844000 -55.0478 -19.1408 -10.3335 -19.1408 6.4627 27.9477 -10.3335 27.9477 26.7122 GPRESSAVG: 46844000 -53.9891 -19.7662 -11.6485 -15.8358 7.43962 26.5252 -11.8864 28.0498 28.5287 TIMING: 46844000 CPU: 37094.3, 0.00845045/step Wall: 37094.3, 0.00845045/step, 7.40823 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46844000 1845.7051 10264.8364 6805.1087 86.8919 -68026.6544 -442.3320 0.0000 0.0000 21762.9566 -27703.4877 307.5908 -49466.4443 -27528.5345 309.4384 -121.1124 -90.5205 312051.1829 -7.2910 -6.0069 PRESSURE: 46844500 311.852 36.5856 206.637 36.5856 -203.25 297.429 206.637 297.429 380.747 GPRESSURE: 46844500 307.679 103.871 101.301 415.514 -260.963 299.687 140.227 357.384 513.981 PRESSAVG: 46844500 -18.9416 -44.5003 21.0721 -44.5003 15.1106 -22.2144 21.0721 -22.2144 11.8123 GPRESSAVG: 46844500 -18.4038 -42.197 21.7363 -44.2716 14.0891 -21.0129 22.6607 -20.9389 14.0093 TIMING: 46844500 CPU: 37098.5, 0.00847299/step Wall: 37098.5, 0.00847299/step, 7.42681 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46844500 1838.6039 10332.8758 6820.0352 79.4653 -68163.6285 -403.9256 0.0000 0.0000 21759.9366 -27736.6373 307.5482 -49496.5739 -27577.2359 308.4248 163.1164 186.8990 310910.4900 2.6604 3.2315 LDB: ============= START OF LOAD BALANCING ============== 37102.2 LDB: ============== END OF LOAD BALANCING =============== 37102.2 LDB: =============== DONE WITH MIGRATION ================ 37102.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37102.6 LDB: Largest compute 89 load 0.043322 is 14.5% of average load 0.299509 LDB: Average compute 0.010210 is 3.4% of average load 0.299509 LDB: TIME 37102.6 LOAD: AVG 0.299509 MAX 0.325604 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37102.6 LOAD: AVG 0.299509 MAX 0.325604 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37102.6 LOAD: AVG 0.299509 MAX 0.315749 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37102.6 LDB: =============== DONE WITH MIGRATION ================ 37102.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46845000 WRITING COORDINATES TO RESTART FILE AT STEP 46845000 FINISHED WRITING RESTART COORDINATES PRESSURE: 46845000 705.892 114.267 -198.793 114.267 416.328 -68.5823 -198.793 -68.5823 -15.2942 GPRESSURE: 46845000 642.98 2.40947 -412.261 204.5 445.984 262.988 113.197 75.9041 90.7846 PRESSAVG: 46845000 6.12541 8.78145 7.10976 8.78145 2.70675 -30.6767 7.10976 -30.6767 26.0274 GPRESSAVG: 46845000 4.77889 8.08728 5.0976 10.3319 3.50467 -30.8609 7.91329 -29.5783 24.1774 TIMING: 46845000 CPU: 37102.8, 0.00852152/step Wall: 37102.8, 0.00852153/step, 7.46817 hours remaining, 3875.371094 MB of memory 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 1832.5363 10299.8144 6831.7681 80.8937 -68270.1553 -348.1107 0.0000 0.0000 21883.7811 -27689.4723 309.2985 -49573.2534 -27511.5416 308.6727 368.9752 393.2494 310405.4620 11.6199 10.8203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46845000 WRITING VELOCITIES TO RESTART FILE AT STEP 46845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46845500 -635.648 -225.835 -149.849 -225.835 294.368 -256.646 -149.849 -256.646 -220.552 GPRESSURE: 46845500 -513.392 -279.266 -184.758 -259.28 286.639 -341.645 -70.6233 -265.152 -350.979 PRESSAVG: 46845500 8.07608 -20.2582 54.9593 -20.2582 -5.85998 43.8618 54.9593 43.8618 -27.3247 GPRESSAVG: 46845500 6.59125 -22.2351 57.7687 -22.3076 -4.46208 43.1849 53.8777 43.0383 -28.3962 TIMING: 46845500 CPU: 37107, 0.00845623/step Wall: 37107, 0.00845623/step, 7.40977 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46845500 1897.5509 10396.4891 6869.7031 93.6802 -68078.8670 -579.8534 0.0000 0.0000 21919.0637 -27482.2335 309.7972 -49401.2972 -27311.6649 308.3487 -187.2776 -192.5774 309827.6703 -8.3695 -8.7557 PRESSURE: 46846000 -275.685 258.722 -389.063 258.722 11.154 -332.596 -389.063 -332.596 346.219 GPRESSURE: 46846000 -251.447 269.91 -451.649 259.05 131.709 -449.221 -271.242 -249.358 218.276 PRESSAVG: 46846000 -34.5904 13.2027 -50.7738 13.2027 23.2576 14.8318 -50.7738 14.8318 -3.54369 GPRESSAVG: 46846000 -34.2308 12.2138 -51.4804 13.5954 24.4102 15.283 -50.8064 14.5373 -4.10616 TIMING: 46846000 CPU: 37111.3, 0.00844657/step Wall: 37111.3, 0.00844657/step, 7.40014 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46846000 1846.4629 10338.3471 6806.0099 83.1571 -67718.8059 -623.2131 0.0000 0.0000 21796.8368 -27471.2052 308.0697 -49268.0420 -27300.6371 308.8094 27.2295 32.8462 312347.3018 -4.9588 -4.6422 LDB: ============= START OF LOAD BALANCING ============== 37115.8 LDB: ============== END OF LOAD BALANCING =============== 37115.8 LDB: =============== DONE WITH MIGRATION ================ 37115.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37116.1 LDB: Largest compute 1414 load 0.042201 is 14.1% of average load 0.299399 LDB: Average compute 0.010233 is 3.4% of average load 0.299399 LDB: TIME 37116.1 LOAD: AVG 0.299399 MAX 0.328353 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37116.1 LOAD: AVG 0.299399 MAX 0.328353 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37116.1 LOAD: AVG 0.299399 MAX 0.315859 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37116.1 LDB: =============== DONE WITH MIGRATION ================ 37116.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46846500 606.972 35.7604 133.272 35.7604 378.602 -465.931 133.272 -465.931 40.352 GPRESSURE: 46846500 587.667 -95.9238 129.617 -156.772 350.325 -428.344 42.9651 -587.558 102.414 PRESSAVG: 46846500 12.6044 11.1639 6.6157 11.1639 -9.16558 -39.6121 6.6157 -39.6121 -37.6841 GPRESSAVG: 46846500 13.5731 9.96044 7.83659 9.63297 -8.50275 -41.5234 7.4556 -40.7048 -38.4143 TIMING: 46846500 CPU: 37115.5, 0.00845951/step Wall: 37115.5, 0.00845951/step, 7.4103 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46846500 1850.5116 10402.0433 6854.8432 78.1973 -67714.3380 -549.5768 0.0000 0.0000 22022.5806 -27055.7388 311.2603 -49078.3194 -26880.2113 310.5807 341.9756 346.8021 311264.6766 -11.4151 -11.1146 PRESSURE: 46847000 165.399 -143.018 -295.773 -143.018 -45.342 -49.9342 -295.773 -49.9342 70.1813 GPRESSURE: 46847000 68.8431 -134.73 -324.159 -98.0319 38.7401 131.646 -9.52674 -165.398 183.038 PRESSAVG: 46847000 -68.7847 -75.0811 -30.1207 -75.0811 32.7948 -39.9829 -30.1207 -39.9829 14.0929 GPRESSAVG: 46847000 -68.4391 -74.3029 -32.1838 -72.6743 34.3271 -39.0714 -28.4446 -39.2312 14.6022 TIMING: 46847000 CPU: 37119.7, 0.00848844/step Wall: 37119.7, 0.00848844/step, 7.43446 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46847000 1877.4288 10358.3487 6876.7900 79.4808 -68036.7139 -440.5791 0.0000 0.0000 22101.9269 -27183.3178 312.3817 -49285.2448 -27001.8463 310.6888 63.4127 96.8737 310849.4223 -7.2990 -6.5033 PRESSURE: 46847500 -573.965 -253.369 -26.0698 -253.369 192.468 -318.496 -26.0698 -318.496 -15.7439 GPRESSURE: 46847500 -539.334 -83.1468 -99.363 -311.346 195.318 -266.306 142.403 -308.966 34.5948 PRESSAVG: 46847500 -4.62374 -60.4472 -120.991 -60.4472 35.1203 -24.0851 -120.991 -24.0851 21.1907 GPRESSAVG: 46847500 -5.73646 -58.6581 -118.903 -62.5809 33.0051 -23.6109 -123.088 -25.4484 20.2575 TIMING: 46847500 CPU: 37124, 0.0085198/step Wall: 37124, 0.0085198/step, 7.46074 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46847500 1839.9269 10227.2487 6805.4739 85.0756 -67654.6204 -654.5263 0.0000 0.0000 22079.9456 -27271.4759 312.0711 -49351.4215 -27103.6330 310.9224 -132.4138 -103.1404 311518.5143 17.2291 15.8420 LDB: ============= START OF LOAD BALANCING ============== 37129.4 LDB: ============== END OF LOAD BALANCING =============== 37129.4 LDB: =============== DONE WITH MIGRATION ================ 37129.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37129.7 LDB: Largest compute 145 load 0.040027 is 13.4% of average load 0.299634 LDB: Average compute 0.010206 is 3.4% of average load 0.299634 LDB: TIME 37129.7 LOAD: AVG 0.299634 MAX 0.324572 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37129.7 LOAD: AVG 0.299634 MAX 0.324572 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37129.7 LOAD: AVG 0.299634 MAX 0.315737 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37129.7 LDB: =============== DONE WITH MIGRATION ================ 37129.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46848000 -321.591 -332.594 -289.104 -332.594 58.958 156.479 -289.104 156.479 -11.4265 GPRESSURE: 46848000 -254.054 -351 -292.865 -333.743 113.402 311.646 4.41708 170.787 15.6026 PRESSAVG: 46848000 -17.922 -15.5611 -62.508 -15.5611 44.7166 7.85758 -62.508 7.85758 -18.4796 GPRESSAVG: 46848000 -18.7513 -17.0806 -63.1706 -13.6481 46.2048 8.40467 -62.8986 8.29865 -17.6608 TIMING: 46848000 CPU: 37128.2, 0.0085044/step Wall: 37128.2, 0.0085044/step, 7.44607 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46848000 1859.7697 10298.9711 6834.9206 90.5181 -67842.9045 -486.3242 0.0000 0.0000 21798.1056 -27446.9436 308.0876 -49245.0493 -27281.5347 309.7310 -91.3533 -41.6833 312073.1577 2.7717 3.2642 PRESSURE: 46848500 50.8605 -77.696 -71.4922 -77.696 -590.727 -17.0472 -71.4922 -17.0472 -396.783 GPRESSURE: 46848500 105.857 43.21 -45.1407 18.5922 -517.349 62.6512 41.6945 151.465 -449.681 PRESSAVG: 46848500 -4.90338 -107.691 -55.8803 -107.691 -6.94202 34.9164 -55.8803 34.9164 -13.8364 GPRESSAVG: 46848500 -4.86358 -107.709 -56.6407 -106.835 -7.25576 33.5968 -57.5183 37.0982 -13.7656 TIMING: 46848500 CPU: 37132.4, 0.00841096/step Wall: 37132.4, 0.00841096/step, 7.3631 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46848500 1868.0517 10272.8051 6806.0201 89.5561 -67512.2590 -734.1370 0.0000 0.0000 21846.8665 -27363.0966 308.7768 -49209.9631 -27189.2230 309.7622 -312.2164 -287.0581 312150.4252 -8.5606 -8.6283 PRESSURE: 46849000 315.802 -209.419 18.265 -209.419 -275.93 259.532 18.265 259.532 667.702 GPRESSURE: 46849000 329.95 -247.518 14.7114 -210.312 -31.0692 290.981 289.719 12.0584 546.562 PRESSAVG: 46849000 14.828 -36.3905 -33.9196 -36.3905 1.30461 19.1711 -33.9196 19.1711 6.01169 GPRESSAVG: 46849000 13.7354 -34.8018 -32.9143 -38.3134 1.01297 18.4928 -33.4379 18.3542 7.65519 TIMING: 46849000 CPU: 37136.7, 0.00842139/step Wall: 37136.7, 0.0084214/step, 7.37106 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46849000 1836.7697 10324.3413 6774.9886 91.8512 -67795.2965 -592.1912 0.0000 0.0000 21973.1636 -27386.3734 310.5618 -49359.5370 -27221.3415 309.7675 235.8577 281.8142 311629.5194 7.3814 7.4678 PRESSURE: 46849500 -391.712 -236.638 388.914 -236.638 137.67 -283.499 388.914 -283.499 -94.5119 GPRESSURE: 46849500 -347.25 -355.65 271.461 -150.336 137.23 -285.662 380.897 -249.843 -123.008 PRESSAVG: 46849500 36.4157 -24.1686 -58.3778 -24.1686 -4.12044 -10.3773 -58.3778 -10.3773 -30.5214 GPRESSAVG: 46849500 36.9142 -26.0164 -60.0397 -22.7348 -3.8817 -9.4681 -58.7291 -11.7291 -31.7395 TIMING: 46849500 CPU: 37140.9, 0.00846362/step Wall: 37140.9, 0.00846362/step, 7.40685 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46849500 1844.6748 10335.4561 6864.7458 79.8555 -67762.3381 -603.6239 0.0000 0.0000 22078.9708 -27162.2588 312.0573 -49241.2297 -26989.8077 310.4693 -116.1845 -111.0094 312771.6104 0.5913 0.4310 LDB: ============= START OF LOAD BALANCING ============== 37142.9 LDB: ============== END OF LOAD BALANCING =============== 37142.9 LDB: =============== DONE WITH MIGRATION ================ 37142.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37143.2 LDB: Largest compute 1480 load 0.041076 is 13.7% of average load 0.298949 LDB: Average compute 0.010191 is 3.4% of average load 0.298949 LDB: TIME 37143.2 LOAD: AVG 0.298949 MAX 0.329323 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37143.2 LOAD: AVG 0.298949 MAX 0.329323 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37143.2 LOAD: AVG 0.298949 MAX 0.315392 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37143.2 LDB: =============== DONE WITH MIGRATION ================ 37143.2 Info: useSync: 1 useProxySync: 0 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 -122.943 78.9921 -65.4331 78.9921 -209.668 -20.0709 -65.4331 -20.0709 -91.6567 GPRESSURE: 46850000 -106.851 281.774 -27.502 -100.122 -234.512 116.983 -81.1846 -32.2671 -108.441 PRESSAVG: 46850000 -6.62484 0.268623 -49.316 0.268623 -28.0801 9.92845 -49.316 9.92845 3.02568 GPRESSAVG: 46850000 -6.0919 2.86979 -48.5668 1.43058 -29.9141 7.85482 -49.5602 11.987 3.0051 TIMING: 46850000 CPU: 37145.1, 0.0084842/step Wall: 37145.1, 0.0084842/step, 7.42368 hours remaining, 3875.371094 MB of memory 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 1864.2215 10419.6020 6849.7797 84.0661 -67706.3677 -649.1698 0.0000 0.0000 22047.1483 -27090.7198 311.6075 -49137.8680 -26920.9779 311.1289 -141.4225 -149.9346 312183.1943 -10.5598 -11.0003 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46850000 PRESSURE: 46850500 -176.727 -131.287 106.614 -131.287 933.782 254.024 106.614 254.024 241.454 GPRESSURE: 46850500 -147.751 -98.3696 31.0077 -133.054 782.353 80.647 0.488724 199.511 382.082 PRESSAVG: 46850500 3.97132 20.6453 16.1738 20.6453 -17.9905 -14.4084 16.1738 -14.4084 -13.5704 GPRESSAVG: 46850500 2.32931 19.1422 16.352 20.0532 -18.3305 -14.6127 15.2352 -12.6111 -13.8518 TIMING: 46850500 CPU: 37149.3, 0.0084141/step Wall: 37149.3, 0.0084141/step, 7.36117 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46850500 1846.3506 10343.3836 6851.9813 88.9668 -67854.0043 -481.6732 0.0000 0.0000 21859.6581 -27345.3371 308.9576 -49204.9952 -27169.5872 310.3601 332.8363 338.8949 310720.5966 -9.1965 -9.9510 PRESSURE: 46851000 -751.397 -45.4627 -416.876 -45.4627 486.338 -9.16559 -416.876 -9.16559 428.48 GPRESSURE: 46851000 -545.476 -48.6115 -453.572 53.5309 346.038 58.2111 -410.251 -16.6274 463.885 PRESSAVG: 46851000 -64.7681 47.797 -20.1449 47.797 11.2798 -37.456 -20.1449 -37.456 11.5583 GPRESSAVG: 46851000 -63.7152 47.9059 -19.9108 47.3442 11.5824 -37.8154 -22.1014 -38.2688 12.0956 TIMING: 46851000 CPU: 37153.5, 0.00841326/step Wall: 37153.5, 0.00841326/step, 7.35926 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46851000 1827.1583 10314.8031 6807.3338 79.0428 -67807.8117 -640.3804 0.0000 0.0000 22030.3044 -27389.5496 311.3694 -49419.8540 -27214.4332 309.7753 54.4733 88.1487 310546.4292 -13.9767 -13.3458 LDB: ============= START OF LOAD BALANCING ============== 37156.3 LDB: ============== END OF LOAD BALANCING =============== 37156.3 LDB: =============== DONE WITH MIGRATION ================ 37156.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37156.7 LDB: Largest compute 89 load 0.042074 is 14.0% of average load 0.301183 LDB: Average compute 0.010265 is 3.4% of average load 0.301183 LDB: TIME 37156.7 LOAD: AVG 0.301183 MAX 0.330261 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37156.7 LOAD: AVG 0.301183 MAX 0.330261 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37156.7 LOAD: AVG 0.301183 MAX 0.317137 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37156.7 LDB: =============== DONE WITH MIGRATION ================ 37156.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46851500 -304.715 127.147 253.776 127.147 -150.634 -127.948 253.776 -127.948 -682.881 GPRESSURE: 46851500 -445.223 60.9197 307.408 112.476 -128.611 -132.027 188.601 -105.251 -568.854 PRESSAVG: 46851500 -45.7748 69.2077 19.8921 69.2077 -17.6742 26.0884 19.8921 26.0884 5.5803 GPRESSAVG: 46851500 -47.287 69.4005 19.6632 70.3329 -20.3877 27.8581 22.0453 25.5801 6.96033 TIMING: 46851500 CPU: 37157.8, 0.00845413/step Wall: 37157.8, 0.00845413/step, 7.39384 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46851500 1864.6291 10288.6515 6812.0699 84.4683 -67691.0586 -876.8982 0.0000 0.0000 22043.2741 -27474.8638 311.5528 -49518.1379 -27306.5783 309.3117 -379.4103 -380.8958 310675.0926 -19.2896 -20.2381 PRESSURE: 46852000 110.559 -371.042 292.644 -371.042 526.537 28.5954 292.644 28.5954 -75.0433 GPRESSURE: 46852000 226.641 -237.807 91.6284 -340.458 428.883 108.623 346.096 123.849 -51.5233 PRESSAVG: 46852000 -84.6003 -12.3798 -21.3441 -12.3798 24.0238 61.6866 -21.3441 61.6866 -3.29442 GPRESSAVG: 46852000 -83.0953 -14.3221 -20.0566 -10.4749 21.762 63.0138 -21.0791 63.4194 -3.54546 TIMING: 46852000 CPU: 37162, 0.00847088/step Wall: 37162, 0.00847088/step, 7.40732 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46852000 1874.5534 10280.6951 6788.4567 92.3295 -67579.8319 -605.1139 0.0000 0.0000 21909.3529 -27239.5583 309.6600 -49148.9112 -27067.1535 309.8210 187.3510 201.3335 310837.8394 -21.2903 -21.6262 PRESSURE: 46852500 313.803 44.1822 100.255 44.1822 -9.67542 341.271 100.255 341.271 275.127 GPRESSURE: 46852500 237.237 -129.097 164.739 -62.9187 27.8478 198.86 39.4508 404.227 349.505 PRESSAVG: 46852500 -14.5483 24.4891 -21.326 24.4891 97.8057 73.6529 -21.326 73.6529 44.961 GPRESSAVG: 46852500 -13.7937 27.1599 -22.111 24.5562 98.6405 73.6245 -19.9217 73.4056 44.2568 TIMING: 46852500 CPU: 37166.2, 0.00844886/step Wall: 37166.2, 0.00844886/step, 7.38688 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46852500 1860.0389 10449.6503 6818.0453 82.1157 -67968.2087 -588.7245 0.0000 0.0000 22093.0040 -27254.0790 312.2556 -49347.0829 -27080.3041 311.3939 193.0848 204.8633 309546.8070 42.7395 43.0345 LDB: ============= START OF LOAD BALANCING ============== 37169.9 LDB: ============== END OF LOAD BALANCING =============== 37169.9 LDB: =============== DONE WITH MIGRATION ================ 37169.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37170.2 LDB: Largest compute 145 load 0.044830 is 14.9% of average load 0.301375 LDB: Average compute 0.010279 is 3.4% of average load 0.301375 LDB: TIME 37170.3 LOAD: AVG 0.301375 MAX 0.325893 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37170.3 LOAD: AVG 0.301375 MAX 0.325893 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37170.3 LOAD: AVG 0.301375 MAX 0.317602 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37170.3 LDB: =============== DONE WITH MIGRATION ================ 37170.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46853000 -645.401 165.035 117.913 165.035 -109.437 -169.97 117.913 -169.97 18.3624 GPRESSURE: 46853000 -504.651 -12.0676 58.2915 84.6495 -140.801 -165.368 -13.6136 -148.248 -90.0623 PRESSAVG: 46853000 -32.5472 71.3873 18.4044 71.3873 32.419 -14.0514 18.4044 -14.0514 -25.047 GPRESSAVG: 46853000 -34.8773 69.3283 19.9997 73.4297 33.717 -13.6665 17.3925 -14.268 -24.7593 TIMING: 46853000 CPU: 37170.5, 0.00851459/step Wall: 37170.5, 0.00851459/step, 7.44317 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46853000 1914.8162 10478.8218 6808.2409 90.7026 -67991.8138 -589.1842 0.0000 0.0000 21909.4929 -27378.9237 309.6619 -49288.4165 -27214.8921 311.0385 -245.4920 -245.1716 309682.4994 -8.3918 -8.6399 PRESSURE: 46853500 74.2363 85.2678 20.9954 85.2678 -372.32 119.668 20.9954 119.668 -583.847 GPRESSURE: 46853500 26.5092 -35.708 -148.475 143.584 -306.986 -26.3589 164.971 99.3278 -602.798 PRESSAVG: 46853500 -60.5476 50.0522 -26.9592 50.0522 -0.778405 -52.6746 -26.9592 -52.6746 -3.69407 GPRESSAVG: 46853500 -61.6181 51.9603 -27.2557 51.1274 1.49837 -52.7682 -27.8595 -51.3236 -4.14009 TIMING: 46853500 CPU: 37174.7, 0.00844253/step Wall: 37174.7, 0.00844253/step, 7.37901 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46853500 1816.7533 10358.5508 6825.4286 85.9757 -68013.4479 -619.5108 0.0000 0.0000 21927.3934 -27618.8569 309.9149 -49546.2503 -27438.9977 308.9644 -293.9770 -294.4248 311394.8491 -21.6734 -21.4200 PRESSURE: 46854000 -644.283 170.213 114.013 170.213 -653.052 115.511 114.013 115.511 -182.631 GPRESSURE: 46854000 -653.779 187.763 260.222 166.264 -441.454 -15.1216 -203.767 94.0846 -272.781 PRESSAVG: 46854000 -0.915805 105.251 -27.6649 105.251 38.72 -86.5334 -27.6649 -86.5334 6.02288 GPRESSAVG: 46854000 -0.057425 104.171 -27.9501 104.569 36.4448 -88.2343 -28.0264 -87.0302 6.64976 TIMING: 46854000 CPU: 37178.9, 0.0083948/step Wall: 37178.9, 0.0083948/step, 7.33612 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46854000 1895.8489 10306.0484 6718.7410 78.5219 -67645.2378 -855.4155 0.0000 0.0000 21889.4607 -27612.0324 309.3788 -49501.4931 -27447.9576 309.0186 -493.3221 -456.0044 310231.6777 14.6090 14.3457 LDB: ============= START OF LOAD BALANCING ============== 37183.4 LDB: ============== END OF LOAD BALANCING =============== 37183.4 LDB: =============== DONE WITH MIGRATION ================ 37183.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37183.7 LDB: Largest compute 130 load 0.045496 is 15.1% of average load 0.300502 LDB: Average compute 0.010232 is 3.4% of average load 0.300502 LDB: TIME 37183.7 LOAD: AVG 0.300502 MAX 0.328613 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37183.8 LOAD: AVG 0.300502 MAX 0.328613 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37183.8 LOAD: AVG 0.300502 MAX 0.316807 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37183.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 37183.8 PRESSURE: 46854500 -389.734 104.674 157.272 104.674 253.186 -37.4014 157.272 -37.4014 30.0104 GPRESSURE: 46854500 -372.415 172.808 205.599 35.0102 163.223 8.899 107.991 -56.3686 236.149 PRESSAVG: 46854500 -18.9425 37.7013 -82.0235 37.7013 -28.1547 -13.682 -82.0235 -13.682 19.0358 GPRESSAVG: 46854500 -17.2703 37.0619 -81.0407 38.6219 -29.6349 -13.293 -79.9711 -14.1098 19.0927 TIMING: 46854500 CPU: 37183.1, 0.00848065/step Wall: 37183.1, 0.00848065/step, 7.40997 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46854500 1899.4926 10339.2619 6794.1542 84.9985 -67967.4349 -653.3006 0.0000 0.0000 22011.4759 -27491.3525 311.1033 -49502.8283 -27320.8538 310.0891 -35.5126 8.9860 309419.9681 -9.3538 -9.2708 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 -402.687 -41.3898 -14.9692 -41.3898 141.855 -89.2739 -14.9692 -89.2739 -200.426 GPRESSURE: 46855000 -359.623 71.3024 -37.7047 13.1484 207.86 -193.022 -118.183 18.3283 -268.299 PRESSAVG: 46855000 76.3309 52.1797 -42.0165 52.1797 -20.7757 -41.4524 -42.0165 -41.4524 2.81682 GPRESSAVG: 46855000 73.4234 51.7694 -39.5397 52.9549 -22.7648 -42.0175 -42.1909 -40.573 4.08697 TIMING: 46855000 CPU: 37187.4, 0.00858071/step Wall: 37187.4, 0.00858071/step, 7.49621 hours remaining, 3875.371094 MB of memory 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 1848.4916 10351.8886 6806.9677 83.8309 -67676.9825 -838.7675 0.0000 0.0000 21760.2399 -27664.3312 307.5524 -49424.5711 -27494.2254 310.0825 -153.7525 -140.0204 309377.7023 19.4573 18.2485 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46855000 PRESSURE: 46855500 -177.403 -160.496 172.305 -160.496 50.361 -74.2585 172.305 -74.2585 429.498 GPRESSURE: 46855500 -223.358 -251.35 104.996 4.15754 71.4029 10.9475 221.799 -76.4486 532.59 PRESSAVG: 46855500 17.0648 37.496 12.1206 37.496 23.4845 -75.0857 12.1206 -75.0857 -0.0892455 GPRESSAVG: 46855500 16.6944 36.6459 10.3425 36.6801 23.799 -74.5927 13.6876 -74.6939 -0.520933 TIMING: 46855500 CPU: 37191.7, 0.00860506/step Wall: 37191.7, 0.00860506/step, 7.51628 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46855500 1858.7934 10358.7004 6802.3430 78.0613 -67859.3010 -543.2141 0.0000 0.0000 21889.4016 -27415.2154 309.3780 -49304.6170 -27245.3553 309.4064 100.8186 126.8782 310229.1199 13.4867 13.3242 LDB: ============= START OF LOAD BALANCING ============== 37197.2 LDB: ============== END OF LOAD BALANCING =============== 37197.2 LDB: =============== DONE WITH MIGRATION ================ 37197.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37197.6 LDB: Largest compute 145 load 0.041039 is 13.7% of average load 0.300222 LDB: Average compute 0.010249 is 3.4% of average load 0.300222 LDB: TIME 37197.6 LOAD: AVG 0.300222 MAX 0.331473 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37197.6 LOAD: AVG 0.300222 MAX 0.331473 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37197.6 LOAD: AVG 0.300222 MAX 0.316431 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37197.6 LDB: =============== DONE WITH MIGRATION ================ 37197.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46856000 -23.9726 190.644 -278.007 190.644 -164.801 415.464 -278.007 415.464 53.3256 GPRESSURE: 46856000 55.6436 224.745 -73.3345 145.286 -256.884 245.935 -180.107 382.207 109.776 PRESSAVG: 46856000 62.9734 -10.2438 43.6867 -10.2438 -42.6233 18.2699 43.6867 18.2699 20.2759 GPRESSAVG: 46856000 63.3445 -9.5085 43.9944 -9.6373 -41.7287 18.1222 43.2795 16.7728 19.7239 TIMING: 46856000 CPU: 37196.1, 0.00875055/step Wall: 37196.1, 0.00875055/step, 7.64215 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46856000 1850.8847 10340.9917 6825.2257 80.7276 -67869.7912 -597.0796 0.0000 0.0000 22032.0980 -27336.9431 311.3948 -49369.0412 -27167.9730 309.9674 -45.1495 -30.4882 310834.8110 13.5420 13.7799 PRESSURE: 46856500 157.211 -90.8387 260.348 -90.8387 311.106 36.4494 260.348 36.4494 -107.053 GPRESSURE: 46856500 91.4961 -78.1084 293.113 -21.7386 434.141 -56.4492 97.836 -104.101 -104.201 PRESSAVG: 46856500 42.235 -9.45598 -0.484145 -9.45598 -17.8634 -26.1079 -0.484145 -26.1079 13.5715 GPRESSAVG: 46856500 41.1201 -9.97978 -2.08608 -7.35289 -19.6037 -24.489 -3.47301 -26.8227 14.5655 TIMING: 46856500 CPU: 37200.3, 0.00843665/step Wall: 37200.3, 0.00843665/step, 7.36683 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46856500 1881.8922 10418.9988 6813.3491 72.9681 -68117.0064 -521.7391 0.0000 0.0000 22174.0571 -27277.4802 313.4012 -49451.5373 -27106.1858 311.1227 120.4213 140.4788 309033.8311 12.6477 12.0273 PRESSURE: 46857000 -370.056 -2.89599 -330.691 -2.89599 -291.867 -42.0431 -330.691 -42.0431 296.344 GPRESSURE: 46857000 -242.892 -41.3838 -220.652 3.32656 -268.95 -106.738 -238.05 144.916 247.84 PRESSAVG: 46857000 32.4834 52.5027 -55.36 52.5027 27.173 -28.285 -55.36 -28.285 -12.3928 GPRESSAVG: 46857000 33.7493 51.7458 -52.4321 52.1697 25.7976 -28.1992 -54.9838 -26.9989 -11.5209 TIMING: 46857000 CPU: 37204.6, 0.00848038/step Wall: 37204.6, 0.00848038/step, 7.40384 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46857000 1910.9383 10188.4353 6821.3300 82.4713 -67954.9977 -601.7959 0.0000 0.0000 22038.3839 -27515.2348 311.4836 -49553.6187 -27336.9466 310.2373 -121.8598 -88.0005 309443.2741 15.7545 16.0087 PRESSURE: 46857500 -105.257 18.8089 -360.256 18.8089 156.228 -314.48 -360.256 -314.48 -93.4592 GPRESSURE: 46857500 -31.6953 -17.0567 -232.617 331.614 46.7615 -388.674 -282.832 -157.036 103.926 PRESSAVG: 46857500 36.6621 67.127 -27.0552 67.127 18.3834 -9.72368 -27.0552 -9.72368 35.5639 GPRESSAVG: 46857500 37.0658 67.622 -27.662 66.4454 18.0392 -8.10694 -26.4296 -9.3321 35.3438 TIMING: 46857500 CPU: 37208.8, 0.00851284/step Wall: 37208.8, 0.00851285/step, 7.43101 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46857500 1845.3546 10329.0453 6861.0906 82.0550 -68086.7926 -613.6009 0.0000 0.0000 21816.6140 -27766.2340 308.3492 -49582.8481 -27601.7551 308.4608 -14.1630 39.6640 310942.8432 30.2031 30.1496 LDB: ============= START OF LOAD BALANCING ============== 37210.8 LDB: ============== END OF LOAD BALANCING =============== 37210.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 37210.8 LDB: ============= START OF LOAD BALANCING ============== 37211.1 LDB: Largest compute 128 load 0.042367 is 14.1% of average load 0.300018 LDB: Average compute 0.010245 is 3.4% of average load 0.300018 LDB: TIME 37211.1 LOAD: AVG 0.300018 MAX 0.327696 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37211.1 LOAD: AVG 0.300018 MAX 0.327696 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37211.2 LOAD: AVG 0.300018 MAX 0.316447 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37211.2 LDB: =============== DONE WITH MIGRATION ================ 37211.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46858000 -329.205 -86.4573 -205.44 -86.4573 -301.867 -383.688 -205.44 -383.688 -156.565 GPRESSURE: 46858000 -350.409 -89.4393 -81.4417 44.1353 -330.196 -467.749 -359.206 -391.786 -149.236 PRESSAVG: 46858000 64.7571 80.9664 11.4411 80.9664 -1.37408 35.3125 11.4411 35.3125 1.83603 GPRESSAVG: 46858000 63.364 79.671 12.5947 82.1345 -1.65541 36.3465 11.9904 36.6464 3.4289 TIMING: 46858000 CPU: 37213.1, 0.00845796/step Wall: 37213.1, 0.00845796/step, 7.38192 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46858000 1857.8850 10543.4262 6844.5259 84.5098 -68179.2319 -401.1888 0.0000 0.0000 21943.5437 -27306.5301 310.1432 -49250.0738 -27138.9203 310.2496 -262.5457 -276.6139 309983.4048 21.7397 21.7125 PRESSURE: 46858500 -70.4737 146.608 84.9495 146.608 34.0601 -109.855 84.9495 -109.855 15.5536 GPRESSURE: 46858500 -62.3314 140.738 198.608 100.595 22.7223 60.4828 98.6105 79.5528 51.7301 PRESSAVG: 46858500 33.528 18.5457 -53.4721 18.5457 -49.8164 8.85865 -53.4721 8.85865 -6.19294 GPRESSAVG: 46858500 33.8425 21.6261 -53.0345 17.871 -49.5659 9.67458 -55.294 10.0391 -7.8021 TIMING: 46858500 CPU: 37217.3, 0.00846131/step Wall: 37217.3, 0.00846131/step, 7.38367 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46858500 1878.2361 10438.7827 6807.9490 92.9720 -67877.3442 -703.4225 0.0000 0.0000 21974.1010 -27388.7258 310.5751 -49362.8268 -27217.1043 311.0433 -6.9533 4.0403 311487.5648 -7.4938 -7.8419 PRESSURE: 46859000 -41.636 -454.303 -190.039 -454.303 -379.369 73.2593 -190.039 73.2593 -100.925 GPRESSURE: 46859000 48.3167 -382.457 -80.4715 -272.846 -328.046 350.465 -233.081 -86.2097 -243.661 PRESSAVG: 46859000 53.576 60.6308 -10.0085 60.6308 -28.4713 -32.8055 -10.0085 -32.8055 -13.8243 GPRESSAVG: 46859000 52.6111 56.9913 -8.38456 61.9599 -28.9468 -33.2795 -8.57098 -33.6047 -12.9252 TIMING: 46859000 CPU: 37221.5, 0.00845082/step Wall: 37221.5, 0.00845082/step, 7.37334 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46859000 1915.3413 10324.9938 6826.9111 92.1343 -67781.9362 -545.8068 0.0000 0.0000 21925.7041 -27242.6583 309.8911 -49168.3625 -27067.9065 310.2109 -173.9765 -174.4637 311461.6564 3.7601 3.5797 LDB: ============= START OF LOAD BALANCING ============== 37224.3 LDB: ============== END OF LOAD BALANCING =============== 37224.3 LDB: =============== DONE WITH MIGRATION ================ 37224.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37224.7 LDB: Largest compute 89 load 0.042622 is 14.2% of average load 0.300366 LDB: Average compute 0.010225 is 3.4% of average load 0.300366 LDB: TIME 37224.7 LOAD: AVG 0.300366 MAX 0.32588 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37224.7 LOAD: AVG 0.300366 MAX 0.32588 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37224.7 LOAD: AVG 0.300366 MAX 0.316854 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37224.7 LDB: =============== DONE WITH MIGRATION ================ 37224.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46859500 -17.5797 57.4597 -28.9052 57.4597 -443.826 -168.294 -28.9052 -168.294 -96.7052 GPRESSURE: 46859500 -111.777 233.157 168.917 172.528 -229.627 -269.863 26.6072 -211.483 -114.707 PRESSAVG: 46859500 104.069 44.2021 -33.8356 44.2021 -88.4665 -19.257 -33.8356 -19.257 22.5204 GPRESSAVG: 46859500 103.884 42.7812 -36.6738 46.5836 -87.4166 -17.9854 -35.3706 -18.7567 22.5825 TIMING: 46859500 CPU: 37225.8, 0.00847961/step Wall: 37225.8, 0.00847961/step, 7.39729 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46859500 1914.8735 10280.3428 6768.1106 87.5382 -68276.1189 -470.1022 0.0000 0.0000 22110.1567 -27585.1994 312.4981 -49695.3560 -27405.2286 310.6000 -186.0368 -152.0370 310585.9925 12.7076 13.0165 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: 46860000 217.14 177.612 -84.981 177.612 195.161 -359.02 -84.981 -359.02 563.633 GPRESSURE: 46860000 212.95 -9.85432 69.8571 61.1234 129.266 -314.351 73.7584 -434.718 546.388 PRESSAVG: 46860000 9.63047 29.4953 23.1864 29.4953 42.0251 9.54075 23.1864 9.54075 30.9861 GPRESSAVG: 46860000 9.5647 29.8568 22.0257 26.7671 39.7036 11.1634 24.7863 8.13459 31.7492 TIMING: 46860000 CPU: 37230, 0.008421/step Wall: 37230, 0.008421/step, 7.34498 hours remaining, 3875.371094 MB of memory 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 1879.7966 10377.0813 6830.8309 87.3450 -67907.8177 -518.9281 0.0000 0.0000 21971.2060 -27280.4861 310.5342 -49251.6921 -27108.1932 309.3491 325.3115 296.2010 309951.1632 27.5472 27.0058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46860000 PRESSURE: 46860500 -256.327 -302.044 -104.936 -302.044 -100.191 131.828 -104.936 131.828 660.977 GPRESSURE: 46860500 -155.464 -166.612 -70.0749 -259.189 -47.0318 142.729 76.2672 160.083 562.141 PRESSAVG: 46860500 -13.4118 -25.5267 -38.2216 -25.5267 37.154 10.7665 -38.2216 10.7665 -1.59603 GPRESSAVG: 46860500 -11.2951 -23.8413 -37.1572 -23.0127 37.1837 10.5808 -37.8907 13.0124 -1.33812 TIMING: 46860500 CPU: 37234.2, 0.00845254/step Wall: 37234.2, 0.00845254/step, 7.37132 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46860500 1825.9897 10345.9866 6816.3987 92.8446 -67848.0007 -475.9851 0.0000 0.0000 21885.0742 -27357.6920 309.3168 -49242.7662 -27184.4686 309.9803 101.4865 119.8817 311250.5962 7.3820 8.1835 LDB: ============= START OF LOAD BALANCING ============== 37237.8 LDB: ============== END OF LOAD BALANCING =============== 37237.8 LDB: =============== DONE WITH MIGRATION ================ 37237.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37238.2 LDB: Largest compute 145 load 0.041295 is 13.8% of average load 0.300240 LDB: Average compute 0.010264 is 3.4% of average load 0.300240 LDB: TIME 37238.2 LOAD: AVG 0.30024 MAX 0.325262 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37238.2 LOAD: AVG 0.30024 MAX 0.325262 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37238.2 LOAD: AVG 0.30024 MAX 0.316468 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37238.2 LDB: =============== DONE WITH MIGRATION ================ 37238.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46861000 88.5691 -100.895 156.21 -100.895 57.0625 -169.529 156.21 -169.529 -68.0252 GPRESSURE: 46861000 232.723 -31.9939 194.832 153.1 12.6608 -190.901 120.575 -170.75 -128.45 PRESSAVG: 46861000 11.7747 40.3144 31.4463 40.3144 35.8288 -90.4254 31.4463 -90.4254 -10.4966 GPRESSAVG: 46861000 13.5751 39.4583 30.5078 39.5906 35.2424 -91.6609 31.0589 -91.6647 -9.4736 TIMING: 46861000 CPU: 37238.4, 0.00847337/step Wall: 37238.4, 0.00847337/step, 7.38831 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46861000 1913.5406 10331.8122 6828.3345 67.7689 -67845.1893 -668.2677 0.0000 0.0000 22230.8477 -27141.1530 314.2039 -49372.0007 -26967.2125 310.2507 25.8688 38.9779 310552.3497 12.3690 13.1146 PRESSURE: 46861500 49.1639 176.213 327.827 176.213 510.182 -80.1283 327.827 -80.1283 324.556 GPRESSURE: 46861500 114.71 -41.8326 167.994 276.218 562.451 -155.408 423.622 -9.51661 308.94 PRESSAVG: 46861500 32.0186 19.6452 37.2416 19.6452 -11.2899 -32.6538 37.2416 -32.6538 10.6904 GPRESSAVG: 46861500 30.3 17.9226 36.13 18.4024 -8.76606 -29.8729 39.7773 -30.5846 10.4584 TIMING: 46861500 CPU: 37242.7, 0.00844833/step Wall: 37242.7, 0.00844833/step, 7.3653 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46861500 1886.8048 10307.3755 6819.1607 96.6172 -68061.7079 -452.2235 0.0000 0.0000 22149.0249 -27254.9481 313.0474 -49403.9730 -27081.9834 312.2141 294.6341 328.7005 309651.3524 10.4730 10.6641 PRESSURE: 46862000 142.4 -26.2779 69.1813 -26.2779 -849.652 139.76 69.1813 139.76 -205.429 GPRESSURE: 46862000 102.712 -117.205 68.8402 -177.116 -834.556 154.819 -82.442 57.2788 -125.226 PRESSAVG: 46862000 -35.3453 57.3044 39.4268 57.3044 36.7549 -24.5606 39.4268 -24.5606 9.47545 GPRESSAVG: 46862000 -35.8697 57.9874 40.5278 58.411 37.9036 -24.0568 39.6166 -24.8674 9.11501 TIMING: 46862000 CPU: 37246.9, 0.00841824/step Wall: 37246.9, 0.00841824/step, 7.3379 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46862000 1881.9887 10301.8745 6834.5904 95.3309 -67662.6278 -746.9853 0.0000 0.0000 21917.6229 -27378.2058 309.7768 -49295.8287 -27204.9526 310.5644 -304.2271 -285.6899 310739.6948 3.6283 3.7163 LDB: ============= START OF LOAD BALANCING ============== 37251.4 LDB: ============== END OF LOAD BALANCING =============== 37251.4 LDB: =============== DONE WITH MIGRATION ================ 37251.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37251.7 LDB: Largest compute 145 load 0.040890 is 13.6% of average load 0.300941 LDB: Average compute 0.010244 is 3.4% of average load 0.300941 LDB: TIME 37251.7 LOAD: AVG 0.300941 MAX 0.328716 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37251.7 LOAD: AVG 0.300941 MAX 0.328716 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37251.7 LOAD: AVG 0.300941 MAX 0.316809 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37251.7 LDB: =============== DONE WITH MIGRATION ================ 37251.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46862500 -345.922 -279.609 -431.871 -279.609 -577.673 60.4131 -431.871 60.4131 -642.962 GPRESSURE: 46862500 -201.582 -370.24 -235.35 -113.589 -520.724 -29.2239 -225.003 -21.7367 -771.321 PRESSAVG: 46862500 -11.8508 34.2139 -1.32843 34.2139 12.2613 -26.4129 -1.32843 -26.4129 -3.16564 GPRESSAVG: 46862500 -13.3084 35.508 0.438716 32.996 13.1637 -26.9041 -0.830275 -26.5024 -4.28568 TIMING: 46862500 CPU: 37251.1, 0.00846759/step Wall: 37251.1, 0.00846759/step, 7.37974 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46862500 1901.6023 10448.1114 6788.8044 75.5881 -67743.0680 -601.7173 0.0000 0.0000 21781.0118 -27349.6673 307.8460 -49130.6791 -27178.1506 309.6420 -522.1854 -497.8756 310935.3906 -0.9184 -1.4768 PRESSURE: 46863000 30.1425 65.8721 398.046 65.8721 19.0355 18.0598 398.046 18.0598 473.101 GPRESSURE: 46863000 34.9355 -99.0722 409.905 -122.852 65.1031 -38.6639 384.614 185.408 455.799 PRESSAVG: 46863000 -6.26369 61.4688 -24.3083 61.4688 16.2875 0.375551 -24.3083 0.375551 0.566651 GPRESSAVG: 46863000 -6.23399 62.1116 -25.0799 63.8903 19.1116 1.21927 -26.4903 0.479441 2.27485 TIMING: 46863000 CPU: 37255.3, 0.00842442/step Wall: 37255.3, 0.00842442/step, 7.34094 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46863000 1873.3368 10348.3785 6821.2056 78.8922 -67913.9282 -618.0386 0.0000 0.0000 21910.8687 -27499.2850 309.6814 -49410.1537 -27332.0515 309.8557 174.0930 185.2792 310722.3776 3.5302 5.0508 PRESSURE: 46863500 -11.8008 203.621 462.792 203.621 -54.2289 192.56 462.792 192.56 835.621 GPRESSURE: 46863500 8.51931 173.632 449.978 235.203 114.781 58.9363 377.057 266.093 758.359 PRESSAVG: 46863500 -47.7996 31.1408 65.8243 31.1408 56.4065 0.829583 65.8243 0.829583 -0.709386 GPRESSAVG: 46863500 -47.7667 29.0397 67.2458 31.1025 57.5729 1.15718 66.9695 2.12376 0.424417 TIMING: 46863500 CPU: 37259.5, 0.00840444/step Wall: 37259.5, 0.00840444/step, 7.32237 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46863500 1854.2772 10280.7610 6828.8243 94.6892 -67791.1322 -527.8104 0.0000 0.0000 21827.6776 -27432.7132 308.5056 -49260.3908 -27267.1103 309.2228 256.5306 293.8864 312057.4689 2.6325 3.4102 LDB: ============= START OF LOAD BALANCING ============== 37264.8 LDB: ============== END OF LOAD BALANCING =============== 37264.8 LDB: =============== DONE WITH MIGRATION ================ 37264.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37265.2 LDB: Largest compute 145 load 0.044194 is 14.7% of average load 0.299901 LDB: Average compute 0.010237 is 3.4% of average load 0.299901 LDB: TIME 37265.2 LOAD: AVG 0.299901 MAX 0.329422 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37265.2 LOAD: AVG 0.299901 MAX 0.329422 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37265.2 LOAD: AVG 0.299901 MAX 0.316324 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37265.2 LDB: =============== DONE WITH MIGRATION ================ 37265.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46864000 -313.478 -321.401 -358.118 -321.401 337.673 -170.232 -358.118 -170.232 -92.1078 GPRESSURE: 46864000 -296.065 -209.471 -442.052 -188.618 334.988 -196.063 -282.104 -78.0226 -11.5691 PRESSAVG: 46864000 -46.5736 23.682 -36.5388 23.682 56.9119 8.37501 -36.5388 8.37501 11.7524 GPRESSAVG: 46864000 -45.955 24.981 -36.6061 24.0064 56.852 7.74037 -37.5426 5.25912 12.8115 TIMING: 46864000 CPU: 37263.7, 0.00842423/step Wall: 37263.7, 0.00842423/step, 7.33844 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46864000 1914.1492 10297.1028 6818.9398 86.5730 -67644.0149 -650.7691 0.0000 0.0000 21834.3460 -27343.6734 308.5998 -49178.0194 -27172.3493 310.2372 -22.6376 9.1183 310373.8869 7.3636 7.9028 PRESSURE: 46864500 47.8424 -2.64197 -20.6675 -2.64197 -495.439 -111.75 -20.6675 -111.75 -256.97 GPRESSURE: 46864500 26.392 -4.43087 -108.747 -27.5104 -366.352 -102.653 -89.1407 -61.2817 -322.103 PRESSAVG: 46864500 37.6562 21.3149 23.7992 21.3149 -7.31635 46.4811 23.7992 46.4811 8.99104 GPRESSAVG: 46864500 37.805 21.1643 22.1926 21.9478 -5.44801 46.8997 24.3923 45.6203 8.33672 TIMING: 46864500 CPU: 37267.9, 0.00839163/step Wall: 37267.9, 0.00839163/step, 7.30887 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46864500 1871.3088 10289.8666 6842.0334 86.9798 -67607.3067 -748.4997 0.0000 0.0000 21926.6877 -27338.9299 309.9050 -49265.6176 -27175.0284 310.3059 -234.8554 -220.6879 312919.3996 13.1103 13.5646 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 16.0335 338.466 38.7299 338.466 -285.674 415.097 38.7299 415.097 67.4675 GPRESSURE: 46865000 -164.105 222.259 130.867 292.35 -219.313 527.07 -147.369 129.202 192.097 PRESSAVG: 46865000 40.8393 61.3895 29.106 61.3895 -49.1593 22.6855 29.106 22.6855 0.0139353 GPRESSAVG: 46865000 41.1256 62.0436 29.0715 60.7171 -47.8194 24.2565 27.8483 24.2334 -0.117721 TIMING: 46865000 CPU: 37272.1, 0.00841173/step Wall: 37272.1, 0.00841173/step, 7.32522 hours remaining, 3875.371094 MB of memory 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 1884.2270 10428.7121 6837.8361 94.0330 -67684.1262 -800.1580 0.0000 0.0000 21927.4825 -27311.9935 309.9162 -49239.4760 -27147.4754 311.1366 -67.3910 -63.7739 311668.5322 -2.7687 -2.2705 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46865000 PRESSURE: 46865500 -299.6 -499.146 240.758 -499.146 -392.245 -2.61286 240.758 -2.61286 290.219 GPRESSURE: 46865500 -289.927 -413.355 245.656 -477.425 -358.54 14.1571 122.74 24.6314 241.206 PRESSAVG: 46865500 40.3388 77.6111 -11.4331 77.6111 -68.3814 59.7049 -11.4331 59.7049 23.5739 GPRESSAVG: 46865500 39.4893 75.3896 -12.1614 77.9764 -70.4257 58.8214 -11.2546 59.1764 22.7397 TIMING: 46865500 CPU: 37276.3, 0.00843366/step Wall: 37276.3, 0.00843366/step, 7.34314 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46865500 1897.8374 10329.7030 6850.9542 89.0774 -67904.7056 -575.7810 0.0000 0.0000 21982.4491 -27330.4656 310.6931 -49312.9146 -27144.4778 310.5243 -133.8755 -135.7535 311383.8179 -1.4895 -2.7322 LDB: ============= START OF LOAD BALANCING ============== 37278.3 LDB: ============== END OF LOAD BALANCING =============== 37278.3 LDB: =============== DONE WITH MIGRATION ================ 37278.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37278.6 LDB: Largest compute 145 load 0.044353 is 14.8% of average load 0.299349 LDB: Average compute 0.010223 is 3.4% of average load 0.299349 LDB: TIME 37278.7 LOAD: AVG 0.299349 MAX 0.323773 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37278.7 LOAD: AVG 0.299349 MAX 0.323773 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37278.7 LOAD: AVG 0.299349 MAX 0.315775 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37278.7 LDB: =============== DONE WITH MIGRATION ================ 37278.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46866000 -525.559 -207.623 -414.036 -207.623 356.976 17.5818 -414.036 17.5818 -77.6652 GPRESSURE: 46866000 -274.011 -269.963 -166.694 -114.422 250.428 -4.90753 -260.37 163.883 -165.019 PRESSAVG: 46866000 7.5486 12.7461 -44.9653 12.7461 -24.3923 40.6109 -44.9653 40.6109 17.2806 GPRESSAVG: 46866000 10.2926 13.1757 -45.6319 11.9017 -25.539 39.9088 -43.8325 42.4512 15.6207 TIMING: 46866000 CPU: 37280.6, 0.00842735/step Wall: 37280.6, 0.00842735/step, 7.33648 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46866000 1838.8664 10359.5873 6805.0024 77.1865 -67462.5224 -931.9546 0.0000 0.0000 22081.2647 -27232.5697 312.0897 -49313.8343 -27065.1895 310.1572 -82.0828 -62.8674 310999.3939 0.1456 0.1248 PRESSURE: 46866500 87.2418 -674.898 -12.6534 -674.898 -192.615 -114.206 -12.6534 -114.206 474.939 GPRESSURE: 46866500 51.2866 -569.205 103.319 -372.971 -2.87554 -316.991 -156.01 -28.4966 403.898 PRESSAVG: 46866500 -55.1356 -38.0908 -27.576 -38.0908 56.2176 21.8012 -27.576 21.8012 19.6527 GPRESSAVG: 46866500 -56.8883 -38.68 -26.6838 -40.245 56.3951 20.6349 -29.1506 23.6317 21.2396 TIMING: 46866500 CPU: 37284.7, 0.00835688/step Wall: 37284.7, 0.00835688/step, 7.27397 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46866500 1881.5532 10427.3518 6823.0814 81.2557 -67873.7929 -599.1684 0.0000 0.0000 22025.6462 -27234.0730 311.3036 -49259.7192 -27074.4557 310.5623 123.1885 150.7698 309685.3486 6.9116 6.9155 PRESSURE: 46867000 472.06 296.443 -260.653 296.443 -275.949 -352.037 -260.653 -352.037 276.735 GPRESSURE: 46867000 424.046 206.458 -180.944 112.797 -144.847 -401.369 -105.788 -289.833 221.669 PRESSAVG: 46867000 -20.338 77.71 -29.4828 77.71 22.7312 -13.3941 -29.4828 -13.3941 21.4697 GPRESSAVG: 46867000 -21.2198 76.48 -28.6901 77.2976 21.4593 -13.2056 -29.1028 -13.0197 22.4455 TIMING: 46867000 CPU: 37289, 0.00848477/step Wall: 37289, 0.00848477/step, 7.38411 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46867000 1873.1030 10330.6552 6834.3129 92.8567 -67669.0227 -765.8279 0.0000 0.0000 22140.1558 -27163.7669 312.9221 -49303.9228 -26985.8629 311.2476 157.6153 166.9562 309468.5370 7.9543 7.5617 LDB: ============= START OF LOAD BALANCING ============== 37291.8 LDB: ============== END OF LOAD BALANCING =============== 37291.8 LDB: =============== DONE WITH MIGRATION ================ 37291.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37292.1 LDB: Largest compute 128 load 0.043740 is 14.5% of average load 0.300845 LDB: Average compute 0.010243 is 3.4% of average load 0.300845 LDB: TIME 37292.1 LOAD: AVG 0.300845 MAX 0.321493 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37292.1 LOAD: AVG 0.300845 MAX 0.321493 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37292.1 LOAD: AVG 0.300845 MAX 0.317261 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37292.1 LDB: =============== DONE WITH MIGRATION ================ 37292.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46867500 -83.5133 -2.08462 82.0859 -2.08462 25.7824 -104.275 82.0859 -104.275 529.705 GPRESSURE: 46867500 -107.708 158.355 153.88 40.3803 -80.4768 174.044 40.9936 -177.76 695.067 PRESSAVG: 46867500 44.9769 31.4503 -18.3582 31.4503 -9.75956 -20.7566 -18.3582 -20.7566 15.8191 GPRESSAVG: 46867500 43.7137 33.4418 -17.3987 32.4447 -9.83132 -21.0214 -19.4614 -19.9734 14.6177 TIMING: 46867500 CPU: 37293.2, 0.00851403/step Wall: 37293.2, 0.00851403/step, 7.40838 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46867500 1822.6770 10330.4863 6854.2474 76.4571 -67860.8730 -633.5545 0.0000 0.0000 21910.4074 -27500.1523 309.6749 -49410.5597 -27322.0924 309.4600 157.3247 168.9609 311481.4409 17.0122 16.1667 PRESSURE: 46868000 413.24 -400.199 -79.0588 -400.199 -309.307 528.517 -79.0588 528.517 240.182 GPRESSURE: 46868000 191.665 -344.664 -88.4181 -324.485 -74.7305 448.008 173.853 523.233 266.098 PRESSAVG: 46868000 23.8417 92.1458 -35.918 92.1458 -26.5854 -60.4913 -35.918 -60.4913 -34.5852 GPRESSAVG: 46868000 23.7926 89.2639 -37.1069 93.2217 -26.4816 -60.8537 -34.7321 -59.5426 -35.0342 TIMING: 46868000 CPU: 37297.5, 0.00853537/step Wall: 37297.5, 0.00853537/step, 7.42578 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46868000 1867.9381 10342.0606 6795.8018 77.8248 -67715.1152 -733.2062 0.0000 0.0000 21895.4146 -27469.2816 309.4630 -49364.6962 -27304.3784 308.9163 114.7051 127.6772 311174.8091 -12.4430 -12.5744 PRESSURE: 46868500 192.895 157.43 10.2052 157.43 288.547 428.839 10.2052 428.839 58.0436 GPRESSURE: 46868500 214.197 274.404 24.6097 28.803 478.518 524.669 37.9448 245.018 -123.635 PRESSAVG: 46868500 11.4178 72.5483 7.92899 72.5483 21.955 58.4916 7.92899 58.4916 -6.8678 GPRESSAVG: 46868500 10.1021 71.2199 8.318 72.6678 23.2211 55.5557 8.11486 59.4699 -9.82579 TIMING: 46868500 CPU: 37301.7, 0.0084599/step Wall: 37301.7, 0.0084599/step, 7.35894 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46868500 1886.6136 10359.8483 6854.8757 89.1225 -67708.3771 -715.7511 0.0000 0.0000 21942.9248 -27290.7434 310.1345 -49233.6681 -27121.3472 310.9188 179.8286 189.6933 310970.5458 8.8350 7.8325 LDB: ============= START OF LOAD BALANCING ============== 37305.4 LDB: ============== END OF LOAD BALANCING =============== 37305.4 LDB: =============== DONE WITH MIGRATION ================ 37305.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37305.8 LDB: Largest compute 140 load 0.040819 is 13.6% of average load 0.301057 LDB: Average compute 0.010282 is 3.4% of average load 0.301057 LDB: TIME 37305.8 LOAD: AVG 0.301057 MAX 0.325211 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37305.8 LOAD: AVG 0.301057 MAX 0.325211 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37305.8 LOAD: AVG 0.301057 MAX 0.317531 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37305.8 LDB: =============== DONE WITH MIGRATION ================ 37305.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46869000 -434.595 231.667 1.00757 231.667 92.3393 -130.755 1.00757 -130.755 -88.9432 GPRESSURE: 46869000 -330.625 -88.3308 109.94 203.346 31.2008 -145.378 -6.59317 -94.8325 -27.6414 PRESSAVG: 46869000 -7.38329 19.5679 -22.8868 19.5679 55.5405 43.0754 -22.8868 43.0754 -10.1988 GPRESSAVG: 46869000 -5.96825 20.0237 -20.7311 18.9135 56.9457 42.9982 -22.202 42.6331 -11.8772 TIMING: 46869000 CPU: 37306, 0.00853328/step Wall: 37306, 0.00853328/step, 7.42158 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46869000 1837.6429 10341.4351 6829.5058 82.8971 -67725.8118 -874.0580 0.0000 0.0000 21943.8732 -27564.5157 310.1479 -49508.3888 -27393.6980 309.8936 -143.7330 -109.0220 310879.3063 12.6528 13.0334 PRESSURE: 46869500 384.478 -49.8535 -280.841 -49.8535 288.728 -612.651 -280.841 -612.651 107.82 GPRESSURE: 46869500 277.583 -58.4164 145.947 144.611 260.088 -398.881 -331.494 -522.064 268.083 PRESSAVG: 46869500 -93.1015 13.3814 -67.7233 13.3814 78.2416 -52.8415 -67.7233 -52.8415 9.64497 GPRESSAVG: 46869500 -94.214 14.9844 -68.5553 12.5391 78.6202 -51.5151 -68.6748 -52.1715 11.174 TIMING: 46869500 CPU: 37310.3, 0.00852976/step Wall: 37310.3, 0.00852976/step, 7.41734 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46869500 1887.1635 10357.2418 6816.9796 80.3541 -67941.6658 -528.3597 0.0000 0.0000 21738.8082 -27589.4782 307.2495 -49328.2864 -27422.1686 308.5965 260.3419 268.5849 309794.2332 -1.7383 -1.4733 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 493.118 17.3075 60.858 17.3075 -34.9355 -173.969 60.858 -173.969 -100.22 GPRESSURE: 46870000 440.61 72.8663 -9.79923 56.2687 -60.4772 -108.679 222.649 -404.245 1.68706 PRESSAVG: 46870000 -19.4018 2.83999 -6.33736 2.83999 73.2541 -5.55101 -6.33736 -5.55101 17.8354 GPRESSAVG: 46870000 -20.3531 -1.64456 -6.00163 0.860053 75.2161 -5.68822 -5.71047 -7.95381 18.2601 TIMING: 46870000 CPU: 37314.5, 0.0085094/step Wall: 37314.5, 0.0085094/step, 7.39845 hours remaining, 3875.371094 MB of memory 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 1883.7779 10370.0273 6811.6986 84.4380 -67789.1197 -578.1807 0.0000 0.0000 21881.8949 -27335.4638 309.2719 -49217.3587 -27160.1616 309.6751 119.3208 127.2732 310775.5266 23.8959 24.3744 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46870000 LDB: ============= START OF LOAD BALANCING ============== 37319 LDB: ============== END OF LOAD BALANCING =============== 37319 LDB: =============== DONE WITH MIGRATION ================ 37319 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37319.4 LDB: Largest compute 103 load 0.042636 is 14.2% of average load 0.299634 LDB: Average compute 0.010217 is 3.4% of average load 0.299634 LDB: TIME 37319.4 LOAD: AVG 0.299634 MAX 0.323935 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37319.4 LOAD: AVG 0.299634 MAX 0.323935 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37319.4 LOAD: AVG 0.299634 MAX 0.315465 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37319.4 LDB: =============== DONE WITH MIGRATION ================ 37319.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46870500 -450.561 -197.661 -41.8544 -197.661 -598.32 -124.387 -41.8544 -124.387 -832.178 GPRESSURE: 46870500 -396.901 -326.916 129.209 -224.095 -726.693 5.74 -51.7637 -197.834 -724.956 PRESSAVG: 46870500 -32.7439 17.6309 2.12988 17.6309 22.0348 -23.3869 2.12988 -23.3869 -31.927 GPRESSAVG: 46870500 -32.5774 19.9421 2.32304 18.2133 19.4986 -21.8712 1.01137 -24.5246 -32.2151 TIMING: 46870500 CPU: 37318.8, 0.0085013/step Wall: 37318.8, 0.0085013/step, 7.39023 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46870500 1913.1015 10331.4832 6857.3420 81.0132 -67577.6991 -848.2235 0.0000 0.0000 21982.3333 -27260.6493 310.6914 -49242.9827 -27091.4210 310.1800 -627.0195 -616.1832 311020.6475 -14.2120 -15.0980 PRESSURE: 46871000 755.953 7.21323 479.055 7.21323 55.1502 -147.483 479.055 -147.483 471.159 GPRESSURE: 46871000 597.273 -76.1317 236.392 -57.1481 217.83 -90.0321 341.157 -144.015 536.006 PRESSAVG: 46871000 -4.33548 -13.4998 7.2185 -13.4998 29.5485 7.59017 7.2185 7.59017 30.4914 GPRESSAVG: 46871000 -4.8735 -12.5939 7.27117 -12.9273 29.4068 5.61814 7.77188 8.53839 29.7925 TIMING: 46871000 CPU: 37323, 0.00843907/step Wall: 37323, 0.00843907/step, 7.33496 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46871000 1850.6432 10363.7992 6845.6607 74.0024 -68041.9701 -397.1980 0.0000 0.0000 21742.2992 -27562.7634 307.2989 -49305.0626 -27392.8388 309.2811 427.4207 450.3697 310668.6714 18.5681 18.1086 PRESSURE: 46871500 -43.1394 147.028 156.802 147.028 204.845 -49.0726 156.802 -49.0726 251.179 GPRESSURE: 46871500 104.624 157.557 79.6533 -26.6183 297.257 -46.1479 137.756 -23.096 111.684 PRESSAVG: 46871500 -12.1276 -6.18165 3.96405 -6.18165 14.2581 8.75937 3.96405 8.75937 5.53834 GPRESSAVG: 46871500 -10.6929 -6.96275 4.70337 -6.83453 15.2287 8.99277 4.19632 8.03461 4.39796 TIMING: 46871500 CPU: 37327.2, 0.00842877/step Wall: 37327.2, 0.00842877/step, 7.32484 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46871500 1903.4354 10507.2883 6748.6737 82.6702 -67953.4402 -434.9883 0.0000 0.0000 21838.1357 -27308.2252 308.6534 -49146.3609 -27144.1862 309.7520 137.6282 171.1882 310610.4204 2.5563 2.9779 LDB: ============= START OF LOAD BALANCING ============== 37332.5 LDB: ============== END OF LOAD BALANCING =============== 37332.5 LDB: =============== DONE WITH MIGRATION ================ 37332.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37332.9 LDB: Largest compute 103 load 0.044008 is 14.6% of average load 0.300571 LDB: Average compute 0.010240 is 3.4% of average load 0.300571 LDB: TIME 37332.9 LOAD: AVG 0.300571 MAX 0.321625 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37332.9 LOAD: AVG 0.300571 MAX 0.321625 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37332.9 LOAD: AVG 0.300571 MAX 0.317061 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37332.9 LDB: =============== DONE WITH MIGRATION ================ 37332.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46872000 308.898 -140.598 -288.287 -140.598 274.594 345.59 -288.287 345.59 540.281 GPRESSURE: 46872000 363.733 -106.607 -347.789 -111.845 312.737 314.062 -269.653 525.878 504.139 PRESSAVG: 46872000 -62.6928 14.2082 -34.9462 14.2082 33.2545 -28.1253 -34.9462 -28.1253 1.75706 GPRESSAVG: 46872000 -64.2971 16.6946 -32.9064 14.993 33.0143 -25.5493 -37.1499 -29.7727 3.43545 TIMING: 46872000 CPU: 37331.4, 0.00847849/step Wall: 37331.4, 0.00847849/step, 7.36686 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46872000 1799.5772 10261.1350 6785.3763 82.1006 -67954.7340 -492.3219 0.0000 0.0000 21954.9417 -27563.9250 310.3043 -49518.8667 -27382.1132 309.5985 374.5912 393.5365 310782.7036 -9.2271 -9.2825 PRESSURE: 46872500 210.514 -2.02807 39.5443 -2.02807 -477.343 -88.1157 39.5443 -88.1157 160.782 GPRESSURE: 46872500 222.353 102.51 38.6241 147.075 -406.906 -36.9509 25.9088 -188.682 135.398 PRESSAVG: 46872500 49.9584 36.8592 38.6478 36.8592 1.22876 -20.6077 38.6478 -20.6077 22.5229 GPRESSAVG: 46872500 47.3093 35.2234 38.914 37.6581 0.853693 -21.741 40.2908 -19.2576 20.4981 TIMING: 46872500 CPU: 37335.7, 0.00846689/step Wall: 37335.7, 0.00846689/step, 7.35561 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46872500 1860.1982 10394.2641 6800.7059 84.7178 -67679.8852 -743.7836 0.0000 0.0000 21855.4676 -27428.3151 308.8984 -49283.7827 -27252.4682 309.8593 -35.3489 -16.3852 311313.4745 24.5700 22.8870 PRESSURE: 46873000 -807.748 270.073 500.286 270.073 109.357 254.231 500.286 254.231 -358.412 GPRESSURE: 46873000 -800.974 256.772 341.986 237.915 199.566 358.189 450.106 232.1 -403.638 PRESSAVG: 46873000 -14.9781 50.099 -1.31071 50.099 62.8377 -30.8613 -1.31071 -30.8613 17.1861 GPRESSAVG: 46873000 -13.8951 51.3752 -1.48043 48.1382 60.5202 -29.1522 -4.73513 -34.9203 16.6046 TIMING: 46873000 CPU: 37339.9, 0.00844725/step Wall: 37339.9, 0.00844725/step, 7.33738 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46873000 1899.1505 10389.7476 6809.8634 77.3579 -67868.7629 -710.6853 0.0000 0.0000 21941.8373 -27461.4916 310.1191 -49403.3289 -27289.4642 310.1471 -352.2676 -335.0154 311483.2420 21.6819 21.0766 PRESSURE: 46873500 644.15 201.841 -316.608 201.841 175.533 -63.8883 -316.608 -63.8883 89.6701 GPRESSURE: 46873500 520.023 478.719 -315.892 369.323 343.987 27.7553 -150.01 -12.1306 146.207 PRESSAVG: 46873500 -21.0645 83.854 17.5574 83.854 27.7155 -25.9245 17.5574 -25.9245 -14.6266 GPRESSAVG: 46873500 -21.1951 85.6672 20.7817 82.1875 28.0864 -27.6979 18.6502 -24.7668 -14.2547 TIMING: 46873500 CPU: 37344.1, 0.00844492/step Wall: 37344.1, 0.00844492/step, 7.33418 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46873500 1791.6555 10360.9327 6876.5264 80.0763 -67988.6974 -472.5162 0.0000 0.0000 21927.8736 -27424.1493 309.9217 -49352.0228 -27248.2499 310.2636 303.1177 336.7386 310568.8612 -2.6585 -2.4545 LDB: ============= START OF LOAD BALANCING ============== 37346.1 LDB: ============== END OF LOAD BALANCING =============== 37346.1 LDB: =============== DONE WITH MIGRATION ================ 37346.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37346.4 LDB: Largest compute 128 load 0.044477 is 14.8% of average load 0.300362 LDB: Average compute 0.010243 is 3.4% of average load 0.300362 LDB: TIME 37346.4 LOAD: AVG 0.300362 MAX 0.322286 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37346.4 LOAD: AVG 0.300362 MAX 0.322286 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37346.4 LOAD: AVG 0.300362 MAX 0.316501 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37346.4 LDB: =============== DONE WITH MIGRATION ================ 37346.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46874000 259.863 -272.376 -157.963 -272.376 41.011 308.167 -157.963 308.167 365.21 GPRESSURE: 46874000 164.121 -201.077 -295.41 -165.756 127.621 77.8552 -50.102 231.676 394.043 PRESSAVG: 46874000 -46.4639 75.8597 -30.6985 75.8597 54.1459 -1.97004 -30.6985 -1.97004 -29.9833 GPRESSAVG: 46874000 -46.6564 77.291 -30.752 74.1878 52.668 -4.27904 -31.6636 -2.72966 -29.722 TIMING: 46874000 CPU: 37348.4, 0.00848488/step Wall: 37348.4, 0.00848488/step, 7.3677 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46874000 1915.1925 10312.1095 6801.9607 102.7458 -67848.8590 -474.6752 0.0000 0.0000 21851.3350 -27340.1907 308.8399 -49191.5257 -27165.6438 309.3855 222.0280 228.5949 311175.7737 -7.4338 -7.9035 PRESSURE: 46874500 9.04358 304.438 13.6611 304.438 -311.89 -72.9283 13.6611 -72.9283 212.791 GPRESSURE: 46874500 163.031 311.723 -110.687 433.364 -328.722 -105.236 246.221 143.714 72.3181 PRESSAVG: 46874500 41.5228 47.7574 -27.4332 47.7574 -5.22272 11.8503 -27.4332 11.8503 -1.52874 GPRESSAVG: 46874500 41.298 45.0706 -28.9913 48.2809 -5.41921 10.5391 -28.8063 13.8164 -1.37199 TIMING: 46874500 CPU: 37352.6, 0.00851097/step Wall: 37352.6, 0.00851097/step, 7.38918 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46874500 1855.2755 10429.2920 6823.6589 86.5576 -67985.0495 -466.9575 0.0000 0.0000 21829.3067 -27427.9163 308.5286 -49257.2230 -27256.3370 309.5475 -30.0182 -31.1244 311216.4020 11.5905 11.5023 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 -122.703 -182.904 23.034 -182.904 -821.69 -12.0663 23.034 -12.0663 -94.2638 GPRESSURE: 46875000 16.5785 -289.29 225.607 -65.1449 -724.808 -135.752 7.4966 22.2066 -242.769 PRESSAVG: 46875000 -1.09156 93.083 -58.3994 93.083 -1.1194 -26.0901 -58.3994 -26.0901 -1.03756 GPRESSAVG: 46875000 -2.634 94.6114 -57.998 92.0996 -0.0265456 -25.8871 -57.6801 -26.8946 -0.431564 TIMING: 46875000 CPU: 37356.9, 0.00850529/step Wall: 37356.9, 0.00850528/step, 7.38306 hours remaining, 3875.371094 MB of memory 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 1920.2149 10249.0523 6880.0071 87.0791 -68075.3992 -559.2930 0.0000 0.0000 21948.6164 -27549.7224 310.2149 -49498.3388 -27378.7816 308.9468 -346.2189 -316.9994 310791.9197 -1.0828 -1.0307 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46875000 LDB: ============= START OF LOAD BALANCING ============== 37359.7 LDB: ============== END OF LOAD BALANCING =============== 37359.7 LDB: =============== DONE WITH MIGRATION ================ 37359.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37360 LDB: Largest compute 89 load 0.042958 is 14.3% of average load 0.300374 LDB: Average compute 0.010266 is 3.4% of average load 0.300374 LDB: TIME 37360 LOAD: AVG 0.300374 MAX 0.325707 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37360 LOAD: AVG 0.300374 MAX 0.325707 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37360 LOAD: AVG 0.300374 MAX 0.316892 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37360 LDB: =============== DONE WITH MIGRATION ================ 37360 Info: useSync: 1 useProxySync: 0 PRESSURE: 46875500 -9.11299 27.9265 142.205 27.9265 -813.288 4.56784 142.205 4.56784 -741.818 GPRESSURE: 46875500 -137.507 137.677 184.393 -54.8093 -638.637 -44.4412 184.666 65.9539 -687.566 PRESSAVG: 46875500 -57.9101 84.7679 -77.31 84.7679 33.5581 21.664 -77.31 21.664 18.7994 GPRESSAVG: 46875500 -57.8882 83.7964 -77.234 87.6992 33.1361 20.8544 -74.5844 22.7386 17.7242 TIMING: 46875500 CPU: 37361.1, 0.00853315/step Wall: 37361.1, 0.00853315/step, 7.40606 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46875500 1854.7959 10538.2745 6852.2833 80.5867 -67776.6843 -721.2215 0.0000 0.0000 21820.2341 -27351.7313 308.4004 -49171.9655 -27179.2882 309.6957 -521.4062 -487.9035 311029.7640 -1.8509 -2.3426 PRESSURE: 46876000 140.674 -360.144 -218.753 -360.144 547.489 157.492 -218.753 157.492 -302.329 GPRESSURE: 46876000 154.741 -249.626 -110.241 -280.246 518.696 255.879 -106.556 99.9418 -266.504 PRESSAVG: 46876000 -17.136 52.159 -22.7071 52.159 26.7393 30.262 -22.7071 30.262 -11.9561 GPRESSAVG: 46876000 -18.2383 52.6816 -23.898 52.0945 24.1652 31.1508 -24.096 29.0752 -10.9873 TIMING: 46876000 CPU: 37365.4, 0.00844065/step Wall: 37365.4, 0.00844065/step, 7.32461 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46876000 1865.6152 10397.7841 6795.4544 91.6333 -67868.0248 -478.0587 0.0000 0.0000 21865.4830 -27330.1134 309.0399 -49195.5965 -27160.4324 311.0081 128.6114 135.6447 312305.5116 -0.7843 -1.6868 PRESSURE: 46876500 205.934 29.6814 62.6604 29.6814 93.9096 338.82 62.6604 338.82 179.295 GPRESSURE: 46876500 210.032 36.1426 -54.9862 -116.226 91.0885 331.186 79.0384 496.085 236.014 PRESSAVG: 46876500 -67.9862 19.6672 -1.16161 19.6672 33.7456 31.6727 -1.16161 31.6727 15.7412 GPRESSAVG: 46876500 -68.8916 19.7334 0.0238819 19.8063 35.8292 29.7791 -2.24417 33.5249 15.3524 TIMING: 46876500 CPU: 37369.6, 0.00842393/step Wall: 37369.6, 0.00842393/step, 7.30893 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46876500 1843.2521 10347.5514 6832.7118 82.6466 -67891.3508 -503.6890 0.0000 0.0000 21952.6430 -27336.2349 310.2718 -49288.8780 -27166.5563 309.1225 159.7129 179.0447 312074.5921 -6.1665 -5.9033 LDB: ============= START OF LOAD BALANCING ============== 37373.2 LDB: ============== END OF LOAD BALANCING =============== 37373.2 LDB: =============== DONE WITH MIGRATION ================ 37373.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37373.6 LDB: Largest compute 140 load 0.045317 is 15.1% of average load 0.300483 LDB: Average compute 0.010239 is 3.4% of average load 0.300483 LDB: TIME 37373.6 LOAD: AVG 0.300483 MAX 0.324564 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37373.6 LOAD: AVG 0.300483 MAX 0.324564 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37373.6 LOAD: AVG 0.300483 MAX 0.316825 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37373.6 LDB: =============== DONE WITH MIGRATION ================ 37373.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46877000 -640.72 -168.556 26.5004 -168.556 1.41572 26.4552 26.5004 26.4552 -65.194 GPRESSURE: 46877000 -408.799 -155.925 22.1946 -321.799 -108.597 -53.9992 -151.861 72.5847 -125.705 PRESSAVG: 46877000 0.682097 -19.733 -28.7162 -19.733 5.97485 9.72445 -28.7162 9.72445 -0.300175 GPRESSAVG: 46877000 4.57994 -18.5499 -26.1779 -18.3934 3.72448 10.1412 -29.8325 11.9663 0.303967 TIMING: 46877000 CPU: 37373.8, 0.00849507/step Wall: 37373.8, 0.00849507/step, 7.36947 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46877000 1879.1369 10376.8304 6908.4276 83.7020 -67629.8272 -588.2901 0.0000 0.0000 21911.0425 -27058.9778 309.6838 -48970.0203 -26885.4225 310.9088 -234.8329 -214.3670 311311.1827 2.1189 2.8695 PRESSURE: 46877500 401.831 287.217 -126.339 287.217 -694.922 -260.814 -126.339 -260.814 94.943 GPRESSURE: 46877500 326.151 190.705 -189.823 284.572 -506.317 -232.939 -224.453 -282.22 144.126 PRESSAVG: 46877500 -25.9355 45.3643 -66.9454 45.3643 -11.9583 -14.1969 -66.9454 -14.1969 11.1856 GPRESSAVG: 46877500 -27.2341 45.5434 -67.8692 45.5282 -10.4395 -13.4401 -64.9075 -16.2262 10.6275 TIMING: 46877500 CPU: 37378, 0.00844745/step Wall: 37378, 0.00844745/step, 7.32699 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46877500 1890.1634 10266.8947 6843.5119 75.8436 -68091.8752 -377.7751 0.0000 0.0000 21971.0994 -27422.1372 310.5327 -49393.2366 -27244.9633 310.4186 -66.0494 -12.0137 312257.3695 -8.9028 -9.0154 PRESSURE: 46878000 -317.318 190.368 144.35 190.368 -500.913 -121.158 144.35 -121.158 -259.688 GPRESSURE: 46878000 -210.802 51.1957 91.6045 83.2444 -422.942 -140.359 169.686 -55.1285 -334.264 PRESSAVG: 46878000 -33.146 4.53548 -2.7809 4.53548 58.6859 -3.98351 -2.7809 -3.98351 -7.25046 GPRESSAVG: 46878000 -32.6844 5.25374 -2.65946 4.03638 58.5824 -3.88878 -0.573379 -4.8235 -8.17953 TIMING: 46878000 CPU: 37382.3, 0.00845128/step Wall: 37382.3, 0.00845128/step, 7.32914 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46878000 1836.2076 10413.0665 6818.2989 90.8959 -67735.0124 -680.5961 0.0000 0.0000 21852.5514 -27404.5882 308.8571 -49257.1396 -27231.5407 309.8318 -359.3065 -322.6691 311676.3220 6.0965 5.9062 LDB: ============= START OF LOAD BALANCING ============== 37386.8 LDB: ============== END OF LOAD BALANCING =============== 37386.8 LDB: =============== DONE WITH MIGRATION ================ 37386.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37387.1 LDB: Largest compute 140 load 0.043949 is 14.6% of average load 0.300635 LDB: Average compute 0.010260 is 3.4% of average load 0.300635 LDB: TIME 37387.1 LOAD: AVG 0.300635 MAX 0.328457 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37387.1 LOAD: AVG 0.300635 MAX 0.328457 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37387.1 LOAD: AVG 0.300635 MAX 0.316732 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37387.1 LDB: =============== DONE WITH MIGRATION ================ 37387.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46878500 -539.774 309.166 -13.7742 309.166 -587.492 89.9644 -13.7742 89.9644 389.179 GPRESSURE: 46878500 -525.912 270.061 -240.331 221.523 -513.16 61.833 -68.4005 144.305 351.562 PRESSAVG: 46878500 -40.4884 37.7202 14.2937 37.7202 53.7069 -41.7546 14.2937 -41.7546 8.19276 GPRESSAVG: 46878500 -41.9578 36.8535 16.0214 38.2364 53.6531 -41.4748 12.728 -42.0942 8.04421 TIMING: 46878500 CPU: 37386.5, 0.00847299/step Wall: 37386.5, 0.00847299/step, 7.34679 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46878500 1858.9151 10344.3415 6830.6606 85.3853 -67788.1175 -785.1251 0.0000 0.0000 21997.5174 -27456.4227 310.9060 -49453.9401 -27279.3327 308.6689 -246.0291 -229.1698 310331.9489 7.1371 6.5798 PRESSURE: 46879000 -352.101 -69.9468 83.707 -69.9468 228.866 -4.81089 83.707 -4.81089 -28.0567 GPRESSURE: 46879000 -307.549 -40.6891 103.729 -251.23 334.479 56.2528 82.7516 32.066 -146.029 PRESSAVG: 46879000 16.8666 11.8368 -27.2785 11.8368 10.6937 10.7107 -27.2785 10.7107 28.078 GPRESSAVG: 46879000 16.4325 9.30716 -27.4544 11.4589 9.38334 12.1939 -27.5462 10.6669 29.2439 TIMING: 46879000 CPU: 37390.7, 0.008468/step Wall: 37390.7, 0.008468/step, 7.34128 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46879000 1857.2571 10374.1653 6859.0635 76.5980 -67858.4270 -597.7839 0.0000 0.0000 21908.9968 -27380.1302 309.6549 -49289.1270 -27215.2237 309.2225 -50.4304 -39.7000 310506.9000 18.5461 18.3532 PRESSURE: 46879500 222.087 -132.916 -263.927 -132.916 540.695 -24.6954 -263.927 -24.6954 87.0351 GPRESSURE: 46879500 194.008 -138.286 -140.644 -79.606 617.997 -192.575 -281.169 -158.869 114.966 PRESSAVG: 46879500 -18.414 -20.4063 -61.0357 -20.4063 27.6551 121.077 -61.0357 121.077 13.727 GPRESSAVG: 46879500 -16.9696 -16.3521 -60.1038 -19.3409 28.909 120.807 -60.1432 120.34 13.0216 TIMING: 46879500 CPU: 37395, 0.00844221/step Wall: 37395, 0.00844221/step, 7.31776 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46879500 1848.6829 10368.7658 6834.2492 84.3042 -67744.8010 -579.3683 0.0000 0.0000 21978.7030 -27209.4642 310.6401 -49188.1672 -27048.1391 310.0304 283.2724 308.9907 309594.0663 7.6560 8.3204 LDB: ============= START OF LOAD BALANCING ============== 37400.3 LDB: ============== END OF LOAD BALANCING =============== 37400.3 LDB: =============== DONE WITH MIGRATION ================ 37400.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37400.7 LDB: Largest compute 140 load 0.043554 is 14.5% of average load 0.300910 LDB: Average compute 0.010286 is 3.4% of average load 0.300910 LDB: TIME 37400.7 LOAD: AVG 0.30091 MAX 0.330267 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37400.7 LOAD: AVG 0.30091 MAX 0.330267 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37400.7 LOAD: AVG 0.30091 MAX 0.317411 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37400.7 LDB: =============== DONE WITH MIGRATION ================ 37400.7 Info: useSync: 1 useProxySync: 0 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 -113.438 315.046 -896.411 315.046 -345.804 81.8673 -896.411 81.8673 -308.645 GPRESSURE: 46880000 -117.83 384.481 -946.607 253.857 -298.991 108.858 -524.123 -29.6664 -361.84 PRESSAVG: 46880000 -31.8645 36.071 -41.5613 36.071 2.85649 -11.6283 -41.5613 -11.6283 -30.3195 GPRESSAVG: 46880000 -32.0677 37.5499 -43.197 33.8089 3.49698 -11.3556 -41.9878 -12.5519 -28.076 TIMING: 46880000 CPU: 37399.3, 0.00867036/step Wall: 37399.3, 0.00867036/step, 7.51431 hours remaining, 3875.371094 MB of memory 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 1926.2047 10412.2580 6837.9892 77.6980 -67680.0094 -749.8216 0.0000 0.0000 21946.9503 -27228.7307 310.1913 -49175.6810 -27053.8863 310.6652 -255.9625 -259.5536 309498.5147 -19.7759 -18.8822 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46880000 PRESSURE: 46880500 180.749 236.586 43.6114 236.586 140.819 387.041 43.6114 387.041 696.526 GPRESSURE: 46880500 170.442 300.471 -80.2964 245.86 163.279 420.666 -29.5007 502.074 705.033 PRESSAVG: 46880500 -57.8433 60.2807 -35.895 60.2807 71.0738 -20.6195 -35.895 -20.6195 -30.132 GPRESSAVG: 46880500 -56.7181 61.1293 -35.9655 59.9355 71.5273 -20.45 -37.3567 -20.1203 -29.0125 TIMING: 46880500 CPU: 37403.5, 0.00846023/step Wall: 37403.5, 0.00846023/step, 7.33102 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46880500 1837.5896 10252.6191 6818.9260 80.5352 -67830.1478 -514.4437 0.0000 0.0000 22032.4582 -27322.4635 311.3999 -49354.9217 -27145.7470 310.2126 339.3646 346.2510 311024.8873 -5.6338 -4.7344 PRESSURE: 46881000 -287.968 -170.454 -230.256 -170.454 -165.078 -563.784 -230.256 -563.784 225.912 GPRESSURE: 46881000 -184.741 -163.746 -317.948 -329.713 -315.773 -353.835 -262.353 -446.439 294.118 PRESSAVG: 46881000 -40.0021 58.6266 -32.179 58.6266 41.52 -8.84941 -32.179 -8.84941 25.3691 GPRESSAVG: 46881000 -41.568 57.8438 -30.3957 58.879 43.3903 -9.81447 -31.8544 -10.3317 26.1654 TIMING: 46881000 CPU: 37407.8, 0.00854447/step Wall: 37407.8, 0.00854447/step, 7.40283 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46881000 1847.3708 10322.0827 6834.1046 68.4059 -67542.7380 -788.9065 0.0000 0.0000 21879.4697 -27380.2108 309.2376 -49259.6805 -27203.8527 308.9394 -75.7115 -68.7984 311793.6689 8.9623 9.3292 PRESSURE: 46881500 547.528 -108.332 5.01027 -108.332 10.512 -49.5428 5.01027 -49.5428 233.228 GPRESSURE: 46881500 287.038 -312.532 171.221 -149.735 47.0888 -54.8009 63.1217 -136.916 443.553 PRESSAVG: 46881500 -63.5887 -7.78653 -50.9714 -7.78653 20.0571 -61.5315 -50.9714 -61.5315 -14.1555 GPRESSAVG: 46881500 -63.0069 -8.45143 -51.5106 -8.27424 19.9189 -62.5704 -51.9758 -59.3325 -14.9125 TIMING: 46881500 CPU: 37412.1, 0.00853906/step Wall: 37412.1, 0.00853906/step, 7.39696 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46881500 1886.0719 10391.9283 6836.5591 94.3492 -68049.6430 -485.5161 0.0000 0.0000 21979.4228 -27346.8279 310.6503 -49326.2507 -27182.5691 310.2718 263.7558 259.2267 312257.3902 -19.2290 -19.3335 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 ============== 37414.4 LDB: Largest compute 3259 load 0.042733 is 14.2% of average load 0.300222 LDB: Average compute 0.010209 is 3.4% of average load 0.300222 LDB: TIME 37414.4 LOAD: AVG 0.300222 MAX 0.318534 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37414.4 LOAD: AVG 0.300222 MAX 0.318534 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37414.4 LOAD: AVG 0.300222 MAX 0.316413 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37414.4 LDB: =============== DONE WITH MIGRATION ================ 37414.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46882000 481.708 -340.605 100.678 -340.605 336.127 -144.569 100.678 -144.569 239.764 GPRESSURE: 46882000 535.578 -266.367 33.8857 -284.979 326.989 -166.219 116.784 -59.1418 254.977 PRESSAVG: 46882000 -64.0165 17.2916 -35.5952 17.2916 42.2407 -31.2872 -35.5952 -31.2872 -13.1142 GPRESSAVG: 46882000 -62.8151 18.9941 -34.1014 16.8198 41.0283 -31.0151 -34.7868 -32.4207 -11.5768 TIMING: 46882000 CPU: 37416.3, 0.00851372/step Wall: 37416.3, 0.00851372/step, 7.37383 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46882000 1863.6778 10441.7034 6814.4650 65.5780 -67861.8431 -485.4093 0.0000 0.0000 21828.7917 -27333.0365 308.5213 -49161.8281 -27155.1726 310.6383 352.5330 372.5146 310621.3359 -11.6300 -11.1212 PRESSURE: 46882500 -459.896 536.577 -75.4638 536.577 190.342 -6.56001 -75.4638 -6.56001 22.0929 GPRESSURE: 46882500 -482.567 325.316 -141.272 383.595 187.07 21.6241 71.4357 -220.541 47.867 PRESSAVG: 46882500 -24.3283 31.9529 29.0889 31.9529 78.6241 -52.1192 29.0889 -52.1192 -12.3059 GPRESSAVG: 46882500 -27.565 29.5348 27.284 32.5351 79.7423 -52.121 29.3046 -51.1137 -11.8872 TIMING: 46882500 CPU: 37420.5, 0.0084219/step Wall: 37420.5, 0.0084219/step, 7.29313 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46882500 1893.4439 10356.9465 6834.0421 78.7520 -67522.9655 -583.3252 0.0000 0.0000 21981.9457 -26961.1605 310.6860 -48943.1063 -26789.5078 311.6931 -82.4872 -82.5432 311596.6279 13.9966 13.4300 PRESSURE: 46883000 58.0852 192.485 151.417 192.485 -332.713 -110.798 151.417 -110.798 -324.72 GPRESSURE: 46883000 -24.9508 158.972 173.138 230.28 -321.71 -101.218 233.098 20.5486 -291.371 PRESSAVG: 46883000 -42.6858 33.2656 7.90612 33.2656 44.4126 -67.0842 7.90612 -67.0842 -7.43351 GPRESSAVG: 46883000 -39.6356 34.955 9.70002 34.0468 41.7216 -65.0838 9.45062 -66.8275 -6.93061 TIMING: 46883000 CPU: 37424.8, 0.00845744/step Wall: 37424.8, 0.00845744/step, 7.32273 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46883000 1855.2962 10330.2990 6821.0095 84.1481 -67316.3482 -767.5224 0.0000 0.0000 22045.7415 -26947.3763 311.5876 -48993.1178 -26770.7629 311.8387 -199.7826 -212.6771 313216.4293 -1.9022 -1.6149 LDB: ============= START OF LOAD BALANCING ============== 37427.6 LDB: ============== END OF LOAD BALANCING =============== 37427.6 LDB: =============== DONE WITH MIGRATION ================ 37427.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37427.9 LDB: Largest compute 128 load 0.043942 is 14.6% of average load 0.300280 LDB: Average compute 0.010224 is 3.4% of average load 0.300280 LDB: TIME 37427.9 LOAD: AVG 0.30028 MAX 0.329958 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37427.9 LOAD: AVG 0.30028 MAX 0.329958 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37427.9 LOAD: AVG 0.30028 MAX 0.316296 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37427.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 37427.9 PRESSURE: 46883500 -176.884 477.038 155.13 477.038 515.712 91.5369 155.13 91.5369 72.553 GPRESSURE: 46883500 -232.572 429.759 217.274 348.064 557.297 47.361 258.851 86.3818 135.094 PRESSAVG: 46883500 -47.2296 100.125 40.8023 100.125 12.2861 -4.51739 40.8023 -4.51739 -4.51597 GPRESSAVG: 46883500 -47.5499 98.1182 38.6485 98.4505 11.5343 -3.3699 41.6256 -5.10694 -3.76248 TIMING: 46883500 CPU: 37429, 0.00848866/step Wall: 37429, 0.00848866/step, 7.34858 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46883500 1822.3493 10298.5995 6828.8632 94.4340 -67628.1741 -715.6650 0.0000 0.0000 22047.9258 -27251.6675 311.6185 -49299.5933 -27075.0446 310.4389 137.1270 153.2730 310573.5351 -13.1532 -13.2594 PRESSURE: 46884000 -424.633 10.377 164.692 10.377 334.902 97.0216 164.692 97.0216 -841.297 GPRESSURE: 46884000 -241.051 74.9767 230.326 -51.8682 319.142 34.4458 153.037 185.728 -913.741 PRESSAVG: 46884000 -100.358 28.8226 36.4844 28.8226 70.2719 -24.4198 36.4844 -24.4198 -2.20732 GPRESSAVG: 46884000 -101.033 30.2222 35.9293 28.033 70.3576 -25.9256 36.5211 -24.7059 -0.157016 TIMING: 46884000 CPU: 37433.2, 0.00845032/step Wall: 37433.2, 0.00845032/step, 7.31422 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46884000 1917.3452 10446.5148 6786.9903 69.1820 -67461.0615 -682.6408 0.0000 0.0000 21915.5329 -27008.1370 309.7473 -48923.6699 -26839.0799 309.8059 -310.3428 -278.5502 311938.8980 -10.7646 -10.2774 PRESSURE: 46884500 538.365 -121.725 -393.873 -121.725 513.287 216.077 -393.873 216.077 600.503 GPRESSURE: 46884500 496.529 -137.451 -380.232 -234.27 454.481 279.753 -398.403 58.7017 655.208 PRESSAVG: 46884500 -7.19055 -42.3293 -31.7888 -42.3293 42.1802 -47.0624 -31.7888 -47.0624 -0.655977 GPRESSAVG: 46884500 -7.86399 -42.5423 -33.091 -42.4537 40.366 -47.1359 -31.005 -45.2334 -0.57275 TIMING: 46884500 CPU: 37437.5, 0.00847071/step Wall: 37437.5, 0.00847071/step, 7.33069 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46884500 1842.4524 10261.2443 6815.3760 85.3739 -67804.8929 -528.1233 0.0000 0.0000 22107.6661 -27220.9034 312.4629 -49328.5695 -27046.2526 311.2261 550.7186 535.4059 310645.6690 11.4446 10.6431 LDB: ============= START OF LOAD BALANCING ============== 37441.1 LDB: ============== END OF LOAD BALANCING =============== 37441.1 LDB: =============== DONE WITH MIGRATION ================ 37441.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37441.5 LDB: Largest compute 103 load 0.042017 is 14.0% of average load 0.300115 LDB: Average compute 0.010245 is 3.4% of average load 0.300115 LDB: TIME 37441.5 LOAD: AVG 0.300115 MAX 0.324021 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37441.5 LOAD: AVG 0.300115 MAX 0.324021 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37441.5 LOAD: AVG 0.300115 MAX 0.31638 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37441.5 LDB: =============== DONE WITH MIGRATION ================ 37441.5 Info: useSync: 1 useProxySync: 0 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 -175.433 300.811 145.866 300.811 -74.4333 55.433 145.866 55.433 -508.696 GPRESSURE: 46885000 -239.195 428.881 -0.36725 177.975 26.2922 -20.5568 137.557 -57.7817 -573.059 PRESSAVG: 46885000 -54.653 -26.6092 6.68977 -26.6092 38.4564 -51.568 6.68977 -51.568 -17.0918 GPRESSAVG: 46885000 -53.1793 -27.5536 8.6334 -26.9605 36.3242 -51.9823 4.16295 -51.2305 -15.7389 TIMING: 46885000 CPU: 37441.8, 0.00866854/step Wall: 37441.8, 0.00866855/step, 7.5007 hours remaining, 3875.371094 MB of memory 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 1911.4041 10334.6172 6795.2603 85.1197 -67565.4181 -724.6161 0.0000 0.0000 21925.6239 -27238.0090 309.8899 -49163.6329 -27061.1524 310.1436 -252.8540 -261.9874 311837.0080 -11.0961 -10.8647 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46885000 PRESSURE: 46885500 -102.13 -88.6376 253.637 -88.6376 -266.953 -43.7745 253.637 -43.7745 -836.618 GPRESSURE: 46885500 -74.7086 -15.9136 238.709 44.4004 -118.136 23.8922 10.4878 -119.699 -978.307 PRESSAVG: 46885500 -39.2514 8.66975 -2.31118 8.66975 45.7234 -22.6913 -2.31118 -22.6913 -8.81708 GPRESSAVG: 46885500 -40.4052 8.71958 -1.48052 10.2197 47.432 -23.996 -2.27692 -22.3715 -8.4483 TIMING: 46885500 CPU: 37446, 0.00846341/step Wall: 37446, 0.00846341/step, 7.32202 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46885500 1866.6739 10338.0284 6772.7998 96.8532 -67548.6551 -776.5861 0.0000 0.0000 21956.4500 -27294.4360 310.3256 -49250.8860 -27121.9758 309.7887 -401.9002 -390.3838 313142.3066 -0.7817 -0.4738 PRESSURE: 46886000 -233.937 12.2886 208.211 12.2886 -168.328 -180.009 208.211 -180.009 -342.217 GPRESSURE: 46886000 -153.291 35.3328 333.107 87.8317 -197.229 -206.099 45.4461 -120.295 -318.306 PRESSAVG: 46886000 -15.1825 -34.5935 -52.6539 -34.5935 61.8065 -52.5318 -52.6539 -52.5318 -39.5745 GPRESSAVG: 46886000 -14.3822 -36.8438 -51.9798 -35.4022 62.463 -52.4761 -53.9255 -53.0469 -39.3727 TIMING: 46886000 CPU: 37450.3, 0.00848416/step Wall: 37450.3, 0.00848416/step, 7.3388 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46886000 1893.3220 10378.6292 6883.9113 76.0573 -67688.7008 -613.7521 0.0000 0.0000 21737.1856 -27333.3475 307.2266 -49070.5331 -27158.5427 310.8286 -248.1606 -222.9419 311476.4416 2.3498 2.9027 LDB: ============= START OF LOAD BALANCING ============== 37454.8 LDB: ============== END OF LOAD BALANCING =============== 37454.8 LDB: =============== DONE WITH MIGRATION ================ 37454.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37455.1 LDB: Largest compute 140 load 0.044616 is 14.9% of average load 0.299523 LDB: Average compute 0.010227 is 3.4% of average load 0.299523 LDB: TIME 37455.1 LOAD: AVG 0.299523 MAX 0.331492 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37455.1 LOAD: AVG 0.299523 MAX 0.331492 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37455.1 LOAD: AVG 0.299523 MAX 0.315799 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37455.1 LDB: =============== DONE WITH MIGRATION ================ 37455.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46886500 -209.96 -242.238 225.306 -242.238 579.773 -51.4743 225.306 -51.4743 393.132 GPRESSURE: 46886500 -282.883 -310.334 339.406 -173.681 520.411 84.0339 107.482 67.5257 526.491 PRESSAVG: 46886500 -46.3561 -51.3601 14.6438 -51.3601 -2.87242 -17.8553 14.6438 -17.8553 -0.233253 GPRESSAVG: 46886500 -47.1819 -50.0545 12.8682 -50.4231 -2.62538 -17.8154 17.1885 -17.703 -2.27869 TIMING: 46886500 CPU: 37454.5, 0.00850239/step Wall: 37454.5, 0.00850239/step, 7.35338 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46886500 1821.2976 10244.8261 6810.5232 81.2968 -67945.4609 -554.5241 0.0000 0.0000 21978.8460 -27563.1953 310.6421 -49542.0413 -27389.5314 310.2779 254.3151 254.6727 311036.9654 -16.4873 -17.3620 PRESSURE: 46887000 831.784 162.131 119.887 162.131 -515.034 212.74 119.887 212.74 229.307 GPRESSURE: 46887000 837.19 302.483 106.023 173.534 -302.236 160.33 33.1634 136.89 15.7066 PRESSAVG: 46887000 -47.3714 85.8253 14.8176 85.8253 40.9772 -4.55835 14.8176 -4.55835 -4.48183 GPRESSAVG: 46887000 -45.5442 86.3794 15.8897 84.1154 38.5245 -5.00634 16.4297 -5.64326 -4.37774 TIMING: 46887000 CPU: 37458.7, 0.0084474/step Wall: 37458.7, 0.0084474/step, 7.30465 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46887000 1817.5907 10273.6633 6823.5764 78.2898 -67780.4054 -557.9522 0.0000 0.0000 21990.8914 -27354.3461 310.8124 -49345.2374 -27170.0250 309.6086 182.0188 183.5535 311015.9609 -3.6254 -3.7992 PRESSURE: 46887500 366.05 -27.2633 44.078 -27.2633 779.258 -153.515 44.078 -153.515 351.429 GPRESSURE: 46887500 455.245 -76.6383 181.365 -246.914 741.289 -321.062 37.7387 -174.478 323.787 PRESSAVG: 46887500 -49.5628 34.597 -17.7863 34.597 77.0879 38.513 -17.7863 38.513 -6.97126 GPRESSAVG: 46887500 -50.2725 37.3423 -17.9412 33.6676 77.3367 38.8113 -20.7719 39.5457 -5.55894 TIMING: 46887500 CPU: 37463, 0.0084977/step Wall: 37463, 0.0084977/step, 7.34697 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46887500 1857.5453 10225.6000 6912.9173 81.7084 -67917.2282 -485.4789 0.0000 0.0000 21903.3625 -27421.5736 309.5753 -49324.9361 -27254.9193 309.1367 498.9123 506.7739 309331.3413 6.8512 7.1684 LDB: ============= START OF LOAD BALANCING ============== 37468.4 LDB: ============== END OF LOAD BALANCING =============== 37468.4 LDB: =============== DONE WITH MIGRATION ================ 37468.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37468.7 LDB: Largest compute 128 load 0.045695 is 15.2% of average load 0.300465 LDB: Average compute 0.010259 is 3.4% of average load 0.300465 LDB: TIME 37468.7 LOAD: AVG 0.300465 MAX 0.32644 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37468.7 LOAD: AVG 0.300465 MAX 0.32644 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37468.7 LOAD: AVG 0.300465 MAX 0.316651 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37468.7 LDB: =============== DONE WITH MIGRATION ================ 37468.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46888000 324.088 137.643 -92.4792 137.643 484.879 308.567 -92.4792 308.567 -45.7412 GPRESSURE: 46888000 324.227 105.013 -98.0139 259.243 438.917 295.568 153.799 376.337 92.3904 PRESSAVG: 46888000 44.4831 60.7836 21.9814 60.7836 -16.5797 -57.3964 21.9814 -57.3964 -24.729 GPRESSAVG: 46888000 44.2729 60.2913 21.2071 59.2382 -18.1745 -57.7846 23.0385 -59.5821 -26.1366 TIMING: 46888000 CPU: 37467.3, 0.00858024/step Wall: 37467.3, 0.00858024/step, 7.41714 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46888000 1790.9646 10367.7556 6855.2121 83.2573 -67984.6391 -463.3980 0.0000 0.0000 21781.1738 -27569.6736 307.8483 -49350.8473 -27402.9491 309.8957 254.4086 285.1783 310790.4515 1.0581 -0.0127 PRESSURE: 46888500 23.0046 85.2298 344.365 85.2298 375.516 23.8805 344.365 23.8805 464.985 GPRESSURE: 46888500 222.501 138.071 404.628 110.759 227.176 193.386 326.751 40.4347 486.672 PRESSAVG: 46888500 -59.3388 31.1197 -5.39116 31.1197 40.0039 30.5583 -5.39116 30.5583 -3.34555 GPRESSAVG: 46888500 -60.1446 29.4662 -4.42783 29.1177 41.2545 32.2823 -3.49932 30.2248 -3.05566 TIMING: 46888500 CPU: 37471.5, 0.00845145/step Wall: 37471.5, 0.00845144/step, 7.30463 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46888500 1829.5079 10351.4970 6865.2837 83.4688 -67914.8357 -465.7178 0.0000 0.0000 21780.2412 -27470.5548 307.8351 -49250.7960 -27303.0523 308.2239 287.8352 312.1163 311452.4949 -7.5601 -7.3153 PRESSURE: 46889000 -677.43 -455.629 80.7351 -455.629 -457.622 85.6692 80.7351 85.6692 -467.775 GPRESSURE: 46889000 -502.72 -468.793 99.5579 -192.846 -422.678 -20.8015 283.911 -73.3306 -561.342 PRESSAVG: 46889000 34.6909 -19.0391 17.2513 -19.0391 -24.2139 45.4505 17.2513 45.4505 -37.7301 GPRESSAVG: 46889000 34.1375 -19.9622 16.3601 -19.1016 -23.7912 44.546 18.4334 46.5295 -37.7402 TIMING: 46889000 CPU: 37475.8, 0.00852787/step Wall: 37475.8, 0.00852788/step, 7.36951 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46889000 1906.8755 10269.5508 6824.1959 79.8998 -67916.4452 -538.6777 0.0000 0.0000 21949.2188 -27425.3821 310.2234 -49374.6009 -27246.4087 310.4595 -534.2755 -495.5802 311415.2427 -9.0844 -9.1313 PRESSURE: 46889500 338.276 -540.018 32.0398 -540.018 -429.125 214.68 32.0398 214.68 59.9239 GPRESSURE: 46889500 391.278 -503.65 93.0074 -539.964 -381.873 1.52657 -18.0661 208.852 48.7783 PRESSAVG: 46889500 37.2473 4.99086 14.2694 4.99086 -51.1217 43.4935 14.2694 43.4935 0.166554 GPRESSAVG: 46889500 36.7638 4.61882 15.1973 4.17815 -50.864 44.8194 11.1056 44.1902 0.700308 TIMING: 46889500 CPU: 37480, 0.0084004/step Wall: 37480, 0.0084004/step, 7.25818 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46889500 1913.9780 10345.0641 6909.8259 78.4476 -68301.0184 -463.4251 0.0000 0.0000 22085.3340 -27431.7938 312.1472 -49517.1278 -27255.3481 309.7384 -10.3082 19.3943 309859.0427 -4.5693 -4.4667 LDB: ============= START OF LOAD BALANCING ============== 37481.9 LDB: ============== END OF LOAD BALANCING =============== 37481.9 LDB: =============== DONE WITH MIGRATION ================ 37481.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37482.3 LDB: Largest compute 128 load 0.041923 is 13.9% of average load 0.300735 LDB: Average compute 0.010238 is 3.4% of average load 0.300735 LDB: TIME 37482.3 LOAD: AVG 0.300735 MAX 0.327004 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37482.3 LOAD: AVG 0.300735 MAX 0.327004 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37482.3 LOAD: AVG 0.300735 MAX 0.316924 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37482.3 LDB: =============== DONE WITH MIGRATION ================ 37482.3 Info: useSync: 1 useProxySync: 0 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 -334.536 -0.393456 -6.16661 -0.393456 99.0584 200.481 -6.16661 200.481 273.113 GPRESSURE: 46890000 -334.466 -2.21638 -88.1209 101.377 135.115 256.418 27.8278 56.3244 280.535 PRESSAVG: 46890000 -65.6441 27.9462 -7.92578 27.9462 40.1733 32.6445 -7.92578 32.6445 7.58659 GPRESSAVG: 46890000 -64.8468 29.3417 -9.06873 27.9403 38.4989 31.9117 -7.30744 32.9182 8.836 TIMING: 46890000 CPU: 37484.2, 0.00849739/step Wall: 37484.2, 0.00849739/step, 7.3408 hours remaining, 3875.371094 MB of memory 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 1900.0632 10334.2021 6879.8064 75.4204 -67743.5599 -662.4607 0.0000 0.0000 21990.9095 -27225.6191 310.8127 -49216.5286 -27053.3348 310.7410 12.5452 27.0613 310464.9866 -5.9614 -5.8373 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46890000 PRESSURE: 46890500 -207.781 -166.622 224.819 -166.622 -574.709 604.379 224.819 604.379 192.384 GPRESSURE: 46890500 -51.7822 -199.601 266.974 -190.604 -599.609 547.891 62.2168 604.665 136.26 PRESSAVG: 46890500 26.0819 47.0737 55.6081 47.0737 36.4956 91.3338 55.6081 91.3338 15.1751 GPRESSAVG: 46890500 24.3457 45.7771 56.874 46.8312 37.2987 91.1255 54.7387 91.3378 17.2327 TIMING: 46890500 CPU: 37488.5, 0.00849579/step Wall: 37488.5, 0.00849579/step, 7.33824 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46890500 1921.4106 10358.7495 6867.7082 82.1949 -67871.6620 -412.4375 0.0000 0.0000 21887.8006 -27166.2358 309.3553 -49054.0364 -26994.9055 311.0989 -196.7022 -171.7105 312017.8225 25.9176 26.2924 PRESSURE: 46891000 -419.016 228.022 113.668 228.022 -141.504 -146.178 113.668 -146.178 120.955 GPRESSURE: 46891000 -448.304 202.643 110.327 206.235 -72.9262 -185.38 141.62 -326.327 213.428 PRESSAVG: 46891000 -21.9294 -20.3121 -5.57138 -20.3121 9.46603 49.5838 -5.57138 49.5838 13.0801 GPRESSAVG: 46891000 -21.6766 -20.3998 -7.53474 -19.5543 10.9599 49.4864 -4.01814 50.2413 12.3496 TIMING: 46891000 CPU: 37492.7, 0.00844121/step Wall: 37492.7, 0.00844121/step, 7.28993 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46891000 1906.5402 10264.1179 6933.1704 97.0868 -67792.1235 -576.9333 0.0000 0.0000 21848.5375 -27319.6038 308.8004 -49168.1413 -27138.8642 310.9817 -146.5214 -102.6007 310611.0193 0.2056 0.5443 LDB: ============= START OF LOAD BALANCING ============== 37495.5 LDB: ============== END OF LOAD BALANCING =============== 37495.5 LDB: =============== DONE WITH MIGRATION ================ 37495.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37495.8 LDB: Largest compute 128 load 0.042129 is 14.0% of average load 0.300203 LDB: Average compute 0.010242 is 3.4% of average load 0.300203 LDB: TIME 37495.8 LOAD: AVG 0.300203 MAX 0.322077 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37495.8 LOAD: AVG 0.300203 MAX 0.322077 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37495.8 LOAD: AVG 0.300203 MAX 0.316553 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37495.8 LDB: =============== DONE WITH MIGRATION ================ 37495.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46891500 10.8505 -77.6293 -571.32 -77.6293 -286.766 -195.192 -571.32 -195.192 -752.133 GPRESSURE: 46891500 -113.487 -113.483 -532.711 -62.8971 -266.503 -305.899 -412.761 -203.686 -672.626 PRESSAVG: 46891500 8.24569 62.6607 17.1823 62.6607 8.07442 67.463 17.1823 67.463 -22.7762 GPRESSAVG: 46891500 7.97326 61.8185 14.4749 65.2274 6.95853 65.657 17.9385 68.8705 -23.8431 TIMING: 46891500 CPU: 37496.9, 0.00844292/step Wall: 37496.9, 0.00844292/step, 7.29023 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46891500 1875.3326 10292.6258 6802.7624 89.2134 -67714.6319 -629.7882 0.0000 0.0000 21890.9860 -27393.4999 309.4004 -49284.4859 -27222.0064 309.3411 -342.6828 -350.8720 312339.3506 -2.1520 -2.9704 PRESSURE: 46892000 -58.667 -16.0675 -255.018 -16.0675 134.32 221.386 -255.018 221.386 69.7765 GPRESSURE: 46892000 4.60442 20.0973 -156.487 -21.4697 87.2767 108.446 -248.747 125.382 58.3055 PRESSAVG: 46892000 -57.8634 53.2298 -14.6825 53.2298 24.4737 36.0282 -14.6825 36.0282 3.81364 GPRESSAVG: 46892000 -57.4837 53.0697 -13.7424 51.8059 22.6838 36.7702 -16.3249 34.7185 3.33642 TIMING: 46892000 CPU: 37501.2, 0.00850309/step Wall: 37501.2, 0.00850309/step, 7.341 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46892000 1872.2654 10311.3584 6837.9247 78.7886 -68015.1502 -476.6841 0.0000 0.0000 21910.8764 -27480.6207 309.6815 -49391.4972 -27303.9582 309.7617 48.4766 50.0622 310690.1143 -9.8587 -10.4878 PRESSURE: 46892500 252.672 225.41 -272.577 225.41 -356.47 -168.768 -272.577 -168.768 370.457 GPRESSURE: 46892500 326.763 189.216 -135.282 214.682 -435.342 -128.052 -554.726 -162.901 419.368 PRESSAVG: 46892500 12.6337 -7.89633 22.6628 -7.89633 2.01486 16.8075 22.6628 16.8075 9.10289 GPRESSAVG: 46892500 12.1333 -7.72791 20.8159 -9.72074 2.13868 15.6017 24.6178 17.8941 9.96686 TIMING: 46892500 CPU: 37505.4, 0.0085415/step Wall: 37505.4, 0.0085415/step, 7.37297 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46892500 1874.7936 10348.4152 6902.6635 81.7558 -68144.3753 -495.1069 0.0000 0.0000 21836.6939 -27595.1602 308.6330 -49431.8541 -27427.1576 309.9893 88.8863 103.5964 310502.0413 7.9171 8.0796 LDB: ============= START OF LOAD BALANCING ============== 37509.1 LDB: ============== END OF LOAD BALANCING =============== 37509.1 LDB: =============== DONE WITH MIGRATION ================ 37509.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37509.5 LDB: Largest compute 98 load 0.040948 is 13.6% of average load 0.300331 LDB: Average compute 0.010265 is 3.4% of average load 0.300331 LDB: TIME 37509.5 LOAD: AVG 0.300331 MAX 0.327848 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37509.5 LOAD: AVG 0.300331 MAX 0.327848 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37509.5 LOAD: AVG 0.300331 MAX 0.316826 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37509.5 LDB: =============== DONE WITH MIGRATION ================ 37509.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46893000 1174.12 5.55543 -141.576 5.55543 4.01826 611.391 -141.576 611.391 -82.1666 GPRESSURE: 46893000 1174.18 -164.812 -107.107 18.1248 30.4123 549.895 -119.031 474.429 -15.6309 PRESSAVG: 46893000 32.8967 20.2506 -22.7142 20.2506 -30.0346 27.0224 -22.7142 27.0224 -9.68073 GPRESSAVG: 46893000 31.4889 17.1132 -22.4725 19.827 -30.6978 27.4101 -21.3751 27.7756 -10.0928 TIMING: 46893000 CPU: 37509.7, 0.00853925/step Wall: 37509.7, 0.00853925/step, 7.36984 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46893000 1859.6220 10319.3115 6858.2633 89.8892 -67962.0911 -511.7905 0.0000 0.0000 21692.9534 -27653.8423 306.6014 -49346.7957 -27500.9247 309.3849 365.3256 396.3198 311040.0940 -2.2729 -3.1006 PRESSURE: 46893500 58.9498 -234.365 -132.272 -234.365 304.114 29.8174 -132.272 29.8174 146.492 GPRESSURE: 46893500 -156.349 -279.93 -236.609 -80.6182 289.408 90.3338 -228.14 -196.249 338.463 PRESSAVG: 46893500 107.012 15.3367 -76.858 15.3367 -82.3177 27.3077 -76.858 27.3077 4.39831 GPRESSAVG: 46893500 106.78 14.8358 -77.2302 15.9228 -80.8958 28.7405 -77.5995 26.4985 3.38872 TIMING: 46893500 CPU: 37513.9, 0.00845748/step Wall: 37513.9, 0.00845748/step, 7.2981 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46893500 1873.6210 10390.1780 6786.2416 83.5314 -67922.8348 -583.3475 0.0000 0.0000 21998.6803 -27373.9299 310.9225 -49372.6102 -27201.2087 309.5135 169.8518 157.1739 310777.9398 9.6975 9.7575 PRESSURE: 46894000 -628.747 -387.072 -455.588 -387.072 -311.683 -156.652 -455.588 -156.652 -31.2989 GPRESSURE: 46894000 -673.066 -403.636 -403.752 -406.065 -171.976 -16.367 -361.3 -101.117 -43.3654 PRESSAVG: 46894000 118.737 40.8911 -73.037 40.8911 -114.823 -1.30635 -73.037 -1.30635 3.46062 GPRESSAVG: 46894000 116.371 41.6513 -73.822 39.2678 -116.311 -3.49583 -72.0326 -3.162 5.90708 TIMING: 46894000 CPU: 37518.2, 0.0084804/step Wall: 37518.2, 0.0084804/step, 7.3167 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46894000 1861.2362 10406.2536 6761.2375 83.8838 -67884.1076 -763.4809 0.0000 0.0000 21952.4042 -27582.5732 310.2684 -49534.9775 -27409.8725 310.1391 -323.9095 -296.1358 312044.9325 2.4582 1.9888 LDB: ============= START OF LOAD BALANCING ============== 37522.7 LDB: ============== END OF LOAD BALANCING =============== 37522.7 LDB: =============== DONE WITH MIGRATION ================ 37522.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37523 LDB: Largest compute 2970 load 0.042212 is 14.1% of average load 0.298873 LDB: Average compute 0.010188 is 3.4% of average load 0.298873 LDB: TIME 37523 LOAD: AVG 0.298873 MAX 0.323614 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37523 LOAD: AVG 0.298873 MAX 0.323614 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37523 LOAD: AVG 0.298873 MAX 0.314588 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37523 LDB: =============== DONE WITH MIGRATION ================ 37523 Info: useSync: 1 useProxySync: 0 PRESSURE: 46894500 -59.4835 -102.008 25.6777 -102.008 171.841 400.083 25.6777 400.083 -325.776 GPRESSURE: 46894500 -147.775 -15.9674 92.792 -99.853 377.134 385.576 145.208 330.558 -357.128 PRESSAVG: 46894500 1.17643 -5.62254 -27.9949 -5.62254 -37.1661 18.8321 -27.9949 18.8321 -4.34426 GPRESSAVG: 46894500 1.91311 -6.35975 -28.9056 -6.46346 -38.5175 20.199 -27.1761 18.8899 -4.59555 TIMING: 46894500 CPU: 37522.4, 0.00844063/step Wall: 37522.4, 0.00844063/step, 7.28121 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46894500 1886.6268 10260.0975 6873.8753 90.2031 -67768.6457 -497.1093 0.0000 0.0000 22000.3756 -27154.5767 310.9464 -49154.9523 -26983.2090 310.7273 -71.1395 -42.5894 311385.8074 -13.4446 -13.7333 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 370.891 4.85648 91.3154 4.85648 116.671 -358.128 91.3154 -358.128 278.338 GPRESSURE: 46895000 427.366 -100.915 -5.7617 43.4484 153.766 -375.958 35.9202 -444.709 257.176 PRESSAVG: 46895000 71.0098 50.0322 14.0741 50.0322 -45.7423 -4.70322 14.0741 -4.70322 5.20742 GPRESSAVG: 46895000 70.3947 50.7269 14.649 48.965 -48.0241 -5.29939 14.6746 -4.1092 5.00348 TIMING: 46895000 CPU: 37526.6, 0.00849352/step Wall: 37526.6, 0.00849352/step, 7.32566 hours remaining, 3875.371094 MB of memory 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 1794.3482 10438.2083 6799.7945 83.6487 -67824.6704 -575.0414 0.0000 0.0000 22071.0628 -27212.6492 311.9455 -49283.7120 -27037.5761 311.7562 255.2999 279.4359 311318.4914 10.1583 9.1247 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46895000 PRESSURE: 46895500 -398.243 -100.547 -222.875 -100.547 -179.29 57.1422 -222.875 57.1422 370.581 GPRESSURE: 46895500 -249.464 -59.9904 -172.632 -87.1498 -134.54 73.872 -0.799592 -8.75314 216.641 PRESSAVG: 46895500 50.3823 90.5664 -16.5464 90.5664 -25.6352 -22.0862 -16.5464 -22.0862 22.7072 GPRESSAVG: 46895500 50.5385 90.3042 -16.0764 92.2543 -25.4646 -18.5225 -16.8172 -24.8199 24.8126 TIMING: 46895500 CPU: 37530.9, 0.00851792/step Wall: 37530.9, 0.00851792/step, 7.34552 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46895500 1889.8114 10427.9504 6827.1005 86.8598 -67739.1985 -711.5518 0.0000 0.0000 22019.3107 -27199.7176 311.2141 -49219.0283 -27025.1874 311.4848 -68.9840 -55.7878 309291.0663 15.8181 16.6288 LDB: ============= START OF LOAD BALANCING ============== 37536.3 LDB: ============== END OF LOAD BALANCING =============== 37536.3 LDB: =============== DONE WITH MIGRATION ================ 37536.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37536.6 LDB: Largest compute 98 load 0.042742 is 14.3% of average load 0.299747 LDB: Average compute 0.010229 is 3.4% of average load 0.299747 LDB: TIME 37536.6 LOAD: AVG 0.299747 MAX 0.324578 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37536.6 LOAD: AVG 0.299747 MAX 0.324578 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37536.6 LOAD: AVG 0.299747 MAX 0.316 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37536.6 LDB: =============== DONE WITH MIGRATION ================ 37536.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46896000 -207.799 -80.4764 -68.3547 -80.4764 96.3073 215.034 -68.3547 215.034 354.731 GPRESSURE: 46896000 -99.6149 -142.76 -185.847 -57.0119 194.105 174.711 63.0969 193.832 152.316 PRESSAVG: 46896000 78.8578 38.8397 65.7017 38.8397 -57.4213 54.6032 65.7017 54.6032 -21.5695 GPRESSAVG: 46896000 78.8277 37.9608 65.7291 37.514 -55.7334 53.5849 67.4304 55.7638 -21.3797 TIMING: 46896000 CPU: 37535.1, 0.00848884/step Wall: 37535.1, 0.00848884/step, 7.31927 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46896000 1846.5343 10368.3358 6820.5797 82.7921 -67841.5792 -582.5606 0.0000 0.0000 22201.5205 -27104.3775 313.7894 -49305.8980 -26924.9151 311.8777 81.0798 82.2687 310652.6510 -0.0443 0.5716 PRESSURE: 46896500 233.93 49.7029 -704.402 49.7029 167.905 56.1849 -704.402 56.1849 -372.705 GPRESSURE: 46896500 387.221 -118.95 -582.518 71.8213 52.6573 39.2822 -816.179 269.503 -313.874 PRESSAVG: 46896500 22.669 28.9169 -20.1465 28.9169 -43.256 -17.0909 -20.1465 -17.0909 -37.0552 GPRESSAVG: 46896500 23.6209 28.7946 -21.5249 29.0453 -44.324 -16.8169 -22.2102 -15.8376 -36.2191 TIMING: 46896500 CPU: 37539.4, 0.00842592/step Wall: 37539.4, 0.00842592/step, 7.26385 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46896500 1848.2798 10323.0602 6868.9475 77.5866 -67610.3536 -628.8087 0.0000 0.0000 22059.1883 -27062.0999 311.7777 -49121.2881 -26889.1119 311.2537 9.7097 42.0014 311526.0672 -19.2141 -18.9741 PRESSURE: 46897000 91.5173 -277.62 349.02 -277.62 -336.448 304.133 349.02 304.133 264.522 GPRESSURE: 46897000 59.883 -256.397 309.238 -13.4807 -219.102 323.264 481.994 389.384 165.46 PRESSAVG: 46897000 17.0818 3.15975 10.2245 3.15975 -39.3098 19.6193 10.2245 19.6193 -16.9711 GPRESSAVG: 46897000 17.1007 4.22728 11.3509 3.45895 -38.4136 19.1567 10.1017 16.7467 -17.8644 TIMING: 46897000 CPU: 37543.6, 0.00838409/step Wall: 37543.6, 0.00838409/step, 7.22662 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46897000 1771.9183 10393.7328 6850.4702 72.6819 -67735.2315 -542.4382 0.0000 0.0000 21969.8378 -27219.0286 310.5148 -49188.8664 -27033.5022 311.2730 6.5306 2.0801 311517.5672 -13.0664 -13.0591 PRESSURE: 46897500 -223.222 106.434 135.149 106.434 188.427 534.061 135.149 534.061 264.654 GPRESSURE: 46897500 -161.925 152.103 202.8 95.7493 124.075 506.645 108.193 597.545 364.073 PRESSAVG: 46897500 63.2687 4.79454 7.94786 4.79454 -48.7819 47.8416 7.94786 47.8416 -9.08178 GPRESSAVG: 46897500 64.3081 4.43948 10.1681 3.21598 -48.5685 47.0445 11.2569 47.4769 -9.61001 TIMING: 46897500 CPU: 37547.8, 0.00846842/step Wall: 37547.8, 0.00846842/step, 7.29813 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46897500 1886.7503 10154.4871 6856.4966 86.2911 -67796.8585 -607.1504 0.0000 0.0000 21967.7239 -27452.2599 310.4850 -49419.9838 -27285.6713 309.9545 76.6198 108.7410 311670.1263 1.8017 2.0432 LDB: ============= START OF LOAD BALANCING ============== 37549.8 LDB: ============== END OF LOAD BALANCING =============== 37549.8 LDB: =============== DONE WITH MIGRATION ================ 37549.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37550.1 LDB: Largest compute 3191 load 0.041747 is 13.9% of average load 0.300115 LDB: Average compute 0.010233 is 3.4% of average load 0.300115 LDB: TIME 37550.1 LOAD: AVG 0.300115 MAX 0.327436 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37550.1 LOAD: AVG 0.300115 MAX 0.327436 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37550.1 LOAD: AVG 0.300115 MAX 0.31622 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37550.1 LDB: =============== DONE WITH MIGRATION ================ 37550.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46898000 575.028 534.336 101.285 534.336 -201.842 -100.372 101.285 -100.372 -436.268 GPRESSURE: 46898000 548.191 599.684 76.1414 397.395 -83.0564 -223.477 64.3277 -317.107 -531.481 PRESSAVG: 46898000 -23.9544 87.5405 -36.1417 87.5405 -10.6895 44.5369 -36.1417 44.5369 13.1352 GPRESSAVG: 46898000 -23.1117 89.4754 -36.261 88.5208 -9.17589 45.1679 -38.1835 45.6658 13.0575 TIMING: 46898000 CPU: 37552, 0.0084634/step Wall: 37552, 0.00846341/step, 7.29263 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46898000 1853.1183 10314.7982 6791.6113 81.7741 -67791.6017 -507.5242 0.0000 0.0000 21922.0495 -27335.7745 309.8394 -49257.8239 -27162.5918 309.3171 -21.0272 -22.1155 311015.1356 -7.1696 -6.4100 PRESSURE: 46898500 153.228 -40.3505 347.295 -40.3505 -177.973 512.247 347.295 512.247 -103.609 GPRESSURE: 46898500 302.573 -141.003 289.989 96.7887 -309.076 172.581 274.437 416.981 -78.0618 PRESSAVG: 46898500 55.9922 46.913 -15.5834 46.913 -75.1489 57.7536 -15.5834 57.7536 -22.4582 GPRESSAVG: 46898500 58.0028 45.7929 -16.2525 46.4115 -75.3869 57.5593 -15.2241 55.7288 -20.8315 TIMING: 46898500 CPU: 37556.2, 0.00845622/step Wall: 37556.2, 0.00845622/step, 7.28527 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46898500 1841.5104 10440.1223 6820.2578 89.8234 -67817.0403 -588.2737 0.0000 0.0000 21897.3943 -27316.2058 309.4909 -49213.6001 -27150.5712 310.4349 -42.7847 -28.1884 311138.2975 -13.8717 -12.7385 PRESSURE: 46899000 511.883 -124.554 -180.004 -124.554 96.8285 -46.8459 -180.004 -46.8459 -187.182 GPRESSURE: 46899000 413.67 -323.361 -134.569 -213.429 153.606 25.4958 -121.635 -276.855 -129.614 PRESSAVG: 46899000 -23.9716 -37.2293 1.91941 -37.2293 17.6481 40.3517 1.91941 40.3517 19.8327 GPRESSAVG: 46899000 -25.0083 -38.5522 3.56067 -37.6219 18.4625 41.8298 2.6354 41.74 20.2496 TIMING: 46899000 CPU: 37560.5, 0.00844683/step Wall: 37560.5, 0.00844683/step, 7.276 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46899000 1863.2256 10339.1619 6830.1884 83.7939 -67671.5596 -642.8053 0.0000 0.0000 21874.6949 -27323.3002 309.1701 -49197.9951 -27151.1753 310.3688 140.5099 145.8874 312040.7903 4.5031 4.5680 LDB: ============= START OF LOAD BALANCING ============== 37563.3 LDB: ============== END OF LOAD BALANCING =============== 37563.3 LDB: =============== DONE WITH MIGRATION ================ 37563.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37563.6 LDB: Largest compute 3054 load 0.040578 is 13.5% of average load 0.300311 LDB: Average compute 0.010250 is 3.4% of average load 0.300311 LDB: TIME 37563.6 LOAD: AVG 0.300311 MAX 0.319843 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37563.6 LOAD: AVG 0.300311 MAX 0.319843 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37563.6 LOAD: AVG 0.300311 MAX 0.31663 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37563.6 LDB: =============== DONE WITH MIGRATION ================ 37563.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46899500 -62.2639 -215.401 -164.105 -215.401 10.4375 259.894 -164.105 259.894 -1031.55 GPRESSURE: 46899500 -126.43 -206.079 -268.968 -240.464 84.0636 335.568 -187.529 -1.39843 -1107.05 PRESSAVG: 46899500 -20.1215 -4.29849 33.9405 -4.29849 38.5834 -11.296 33.9405 -11.296 -3.44119 GPRESSAVG: 46899500 -19.8402 -1.41503 36.1794 -5.00283 37.963 -10.605 34.3096 -12.092 -4.09006 TIMING: 46899500 CPU: 37564.7, 0.00845649/step Wall: 37564.7, 0.00845649/step, 7.28315 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46899500 1923.1822 10214.4171 6848.1001 77.9183 -67832.1830 -485.3596 0.0000 0.0000 21961.0060 -27292.9189 310.3900 -49253.9249 -27123.9498 310.5974 -361.1253 -383.1376 311444.9158 5.0069 4.6776 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 288.625 -72.4112 38.7984 -72.4112 -426.176 -200.374 38.7984 -200.374 -152.247 GPRESSURE: 46900000 263.316 -125.187 147.53 -73.6655 -398.476 -248.446 238.18 -31.8655 -107.374 PRESSAVG: 46900000 91.1706 55.3442 65.3811 55.3442 -38.7416 -12.3464 65.3811 -12.3464 -23.6061 GPRESSAVG: 46900000 92.8966 54.164 65.7656 55.5084 -39.0947 -13.8014 65.6149 -11.2755 -24.0131 TIMING: 46900000 CPU: 37568.9, 0.00849992/step Wall: 37568.9, 0.00849992/step, 7.31937 hours remaining, 3875.371094 MB of memory 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 1829.6944 10257.0888 6840.8660 83.2668 -67875.4243 -539.7916 0.0000 0.0000 21949.0148 -27455.2851 310.2205 -49404.2999 -27280.4220 309.1244 -96.5994 -80.8446 311672.2367 9.6076 9.9296 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46900000 PRESSURE: 46900500 -285.544 57.6094 76.8048 57.6094 225.08 289.981 76.8048 289.981 712.784 GPRESSURE: 46900500 -6.49598 -4.03435 102.599 303.121 247.747 154.416 128.12 328.612 556.675 PRESSAVG: 46900500 55.5164 67.4612 36.0972 67.4612 -65.9857 15.4621 36.0972 15.4621 -18.1205 GPRESSAVG: 46900500 55.2228 68.5498 35.8046 65.6373 -65.4887 17.9935 37.2816 13.2578 -18.2271 TIMING: 46900500 CPU: 37573.2, 0.00849837/step Wall: 37573.2, 0.00849837/step, 7.31686 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46900500 1879.5463 10290.1442 6823.2016 81.9031 -68137.8870 -369.8463 0.0000 0.0000 21827.9888 -27604.9492 308.5100 -49432.9380 -27434.4962 308.5512 217.4402 265.9752 312444.2397 -9.5300 -9.4976 LDB: ============= START OF LOAD BALANCING ============== 37576.9 LDB: ============== END OF LOAD BALANCING =============== 37576.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 37576.9 LDB: ============= START OF LOAD BALANCING ============== 37577.2 LDB: Largest compute 140 load 0.042873 is 14.3% of average load 0.299364 LDB: Average compute 0.010220 is 3.4% of average load 0.299364 LDB: TIME 37577.2 LOAD: AVG 0.299364 MAX 0.321834 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37577.2 LOAD: AVG 0.299364 MAX 0.321834 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37577.2 LOAD: AVG 0.299364 MAX 0.315723 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37577.2 LDB: =============== DONE WITH MIGRATION ================ 37577.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46901000 -414.663 -0.678965 -126.862 -0.678965 -282.148 225.672 -126.862 225.672 -697.383 GPRESSURE: 46901000 -476.658 -67.8163 -68.715 -83.5521 -181.518 270.963 -89.13 238.896 -688.419 PRESSAVG: 46901000 9.67142 47.4765 -10.3218 47.4765 4.44147 2.59666 -10.3218 2.59666 30.6435 GPRESSAVG: 46901000 8.80208 48.36 -10.2468 47.2318 4.49202 2.02524 -11.2078 3.74938 30.274 TIMING: 46901000 CPU: 37577.4, 0.00846867/step Wall: 37577.4, 0.00846867/step, 7.29012 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46901000 1903.6072 10360.3292 6732.2158 89.7857 -67819.9102 -676.2371 0.0000 0.0000 21953.6512 -27456.5583 310.2861 -49410.2094 -27292.2103 308.8026 -464.7313 -448.8652 311967.5092 14.9188 14.5227 PRESSURE: 46901500 487.802 -653.778 -313.441 -653.778 86.0563 101.85 -313.441 101.85 -603.651 GPRESSURE: 46901500 405.552 -613.891 -281.609 -364.505 148.778 78.2171 -305.611 51.3935 -520.018 PRESSAVG: 46901500 34.2088 8.69633 -74.4172 8.69633 -59.8498 50.5833 -74.4172 50.5833 -25.7226 GPRESSAVG: 46901500 36.6193 9.06571 -76.0222 8.84153 -59.6478 52.5307 -75.2679 48.8797 -25.8365 TIMING: 46901500 CPU: 37581.7, 0.00844587/step Wall: 37581.7, 0.00844587/step, 7.26931 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46901500 1840.9747 10288.7165 6795.7385 71.8070 -67668.0076 -551.9908 0.0000 0.0000 21827.1138 -27395.6479 308.4976 -49222.7617 -27214.7315 308.7714 -9.9307 11.4373 311416.3100 -17.1212 -16.2883 PRESSURE: 46902000 379.103 -272.326 156.637 -272.326 -143.841 -54.4853 156.637 -54.4853 66.5485 GPRESSURE: 46902000 505.462 -234.468 334.971 -309.588 -269.212 147.492 297.643 -181.739 209.693 PRESSAVG: 46902000 103.868 9.76854 -5.17513 9.76854 -63.0623 28.436 -5.17513 28.436 8.51964 GPRESSAVG: 46902000 103.771 8.3207 -6.54211 8.02134 -62.9407 28.4304 -3.75081 30.3987 7.62665 TIMING: 46902000 CPU: 37585.9, 0.00849374/step Wall: 37585.9, 0.00849374/step, 7.30933 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46902000 1874.4695 10399.5040 6817.8334 90.6777 -67794.0888 -497.2159 0.0000 0.0000 22073.7064 -27035.1138 311.9829 -49108.8201 -26858.1066 311.0615 100.6035 148.6477 310726.8463 16.4419 16.1523 LDB: ============= START OF LOAD BALANCING ============== 37590.4 LDB: ============== END OF LOAD BALANCING =============== 37590.4 LDB: =============== DONE WITH MIGRATION ================ 37590.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37590.7 LDB: Largest compute 87 load 0.041327 is 13.8% of average load 0.298680 LDB: Average compute 0.010193 is 3.4% of average load 0.298680 LDB: TIME 37590.8 LOAD: AVG 0.29868 MAX 0.318652 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37590.8 LOAD: AVG 0.29868 MAX 0.318652 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37590.8 LOAD: AVG 0.29868 MAX 0.3151 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37590.8 LDB: =============== DONE WITH MIGRATION ================ 37590.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46902500 -497.895 4.96807 -57.3075 4.96807 -194.115 -25.6322 -57.3075 -25.6322 405.899 GPRESSURE: 46902500 -501.853 -101.041 -232.794 -31.8208 -90.5923 4.76988 6.49755 -57.9328 380.345 PRESSAVG: 46902500 49.3541 5.68464 13.3326 5.68464 -26.7994 8.43598 13.3326 8.43598 -3.29416 GPRESSAVG: 46902500 52.3771 5.36129 15.7029 4.45725 -27.1996 6.92481 13.6757 9.26149 -2.6805 TIMING: 46902500 CPU: 37590.1, 0.00849404/step Wall: 37590.1, 0.00849404/step, 7.30841 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46902500 1910.4930 10328.8935 6848.6961 78.2423 -67842.1234 -600.8404 0.0000 0.0000 21898.3116 -27378.3273 309.5039 -49276.6389 -27216.7867 310.6124 -95.3705 -70.7003 312344.6094 6.4202 7.4990 PRESSURE: 46903000 -859.545 11.9997 106.108 11.9997 -308.397 -109.103 106.108 -109.103 270.132 GPRESSURE: 46903000 -853.205 -27.4502 129.144 -43.3898 -165.84 -270.918 139.494 -173.267 189.147 PRESSAVG: 46903000 -46.6783 9.046 -34.37 9.046 -2.23951 -10.6709 -34.37 -10.6709 13.3076 GPRESSAVG: 46903000 -48.3455 9.91594 -34.5555 9.32876 -2.68654 -9.97563 -33.2549 -9.47554 13.7238 TIMING: 46903000 CPU: 37594.4, 0.00845229/step Wall: 37594.4, 0.00845229/step, 7.27132 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46903000 1885.3307 10369.1035 6875.9464 90.0228 -67591.6138 -537.4662 0.0000 0.0000 21711.5913 -27197.0854 306.8649 -48908.6767 -27024.6912 310.3323 -299.2702 -276.6326 313029.5679 -11.8701 -12.4361 PRESSURE: 46903500 -179.683 303.365 -468.248 303.365 -654.574 -272.028 -468.248 -272.028 126.446 GPRESSURE: 46903500 -140.19 327.251 -524.176 86.7166 -607.186 -154.088 -378.586 -271.858 122.603 PRESSAVG: 46903500 50.4778 41.3839 27.4789 41.3839 -18.9876 10.0766 27.4789 10.0766 -5.17957 GPRESSAVG: 46903500 52.093 41.4021 25.771 41.9551 -18.7372 10.1695 27.2525 11.6356 -4.63635 TIMING: 46903500 CPU: 37598.6, 0.00844989/step Wall: 37598.6, 0.00844989/step, 7.26808 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46903500 1879.3552 10302.2463 6831.3405 74.3042 -67781.9704 -492.2654 0.0000 0.0000 21812.8062 -27374.1835 308.2954 -49186.9897 -27201.8570 308.9400 -235.9374 -208.2577 312276.6546 8.7702 9.5732 LDB: ============= START OF LOAD BALANCING ============== 37604 LDB: ============== END OF LOAD BALANCING =============== 37604 LDB: =============== DONE WITH MIGRATION ================ 37604 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37604.3 LDB: Largest compute 140 load 0.041119 is 13.7% of average load 0.299139 LDB: Average compute 0.010207 is 3.4% of average load 0.299139 LDB: TIME 37604.3 LOAD: AVG 0.299139 MAX 0.327927 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37604.3 LOAD: AVG 0.299139 MAX 0.327927 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37604.3 LOAD: AVG 0.299139 MAX 0.315573 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37604.3 LDB: =============== DONE WITH MIGRATION ================ 37604.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46904000 279.543 74.9342 185.483 74.9342 463.829 -99.7785 185.483 -99.7785 394.305 GPRESSURE: 46904000 180.676 -46.8174 11.2395 -7.74462 579.231 -220.386 223.95 40.0438 359.185 PRESSAVG: 46904000 9.15949 34.595 -30.519 34.595 -33.9009 12.475 -30.519 12.475 -18.1785 GPRESSAVG: 46904000 10.9663 33.5524 -29.9207 32.9733 -31.6063 13.0543 -30.8803 11.5724 -16.9706 TIMING: 46904000 CPU: 37602.9, 0.00854442/step Wall: 37602.9, 0.00854442/step, 7.3482 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46904000 1855.4100 10385.1700 6819.2074 93.8948 -68023.4858 -518.5934 0.0000 0.0000 21992.4195 -27395.9775 310.8340 -49388.3970 -27214.0129 310.1554 379.2256 373.0304 310755.5406 -14.3066 -12.5369 PRESSURE: 46904500 351.65 106.211 112.158 106.211 45.2137 -168.152 112.158 -168.152 673.695 GPRESSURE: 46904500 503.027 -148.119 192.163 378.692 132.211 -163.691 -204.394 -147.946 496.309 PRESSAVG: 46904500 95.3395 62.4196 20.2305 62.4196 -92.6554 -38.6426 20.2305 -38.6426 21.5775 GPRESSAVG: 46904500 96.4476 63.9138 20.9449 63.8528 -92.5618 -38.4474 18.7203 -40.8513 19.6961 TIMING: 46904500 CPU: 37607.1, 0.00840268/step Wall: 37607.1, 0.00840268/step, 7.22514 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46904500 1927.1021 10339.5488 6842.8633 77.0255 -68028.8707 -464.4184 0.0000 0.0000 21903.7656 -27402.9839 309.5810 -49306.7495 -27228.1034 309.8678 356.8527 377.1825 311391.8273 8.0872 7.8606 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 -408.28 317.811 33.959 317.811 465.617 -230.503 33.959 -230.503 -483.919 GPRESSURE: 46905000 -373.535 392.774 27.8549 392.152 411.441 -77.6775 40.3131 -251.552 -506.6 PRESSAVG: 46905000 9.29291 1.25028 39.3377 1.25028 -8.98187 6.68938 39.3377 6.68938 -32.1789 GPRESSAVG: 46905000 7.78393 2.6483 39.0107 1.36088 -11.2287 5.48029 38.4234 6.68429 -30.4646 TIMING: 46905000 CPU: 37611.3, 0.00843268/step Wall: 37611.3, 0.00843268/step, 7.24976 hours remaining, 3875.371094 MB of memory 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 1864.2391 10356.2476 6852.8549 82.4846 -67817.1136 -628.1960 0.0000 0.0000 21763.9329 -27525.5505 307.6046 -49289.4833 -27359.0014 309.1617 -142.1939 -156.2312 310460.8362 -10.6226 -11.3031 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46905000 PRESSURE: 46905500 157.999 -37.1225 -199.744 -37.1225 -36.2374 42.3684 -199.744 42.3684 -108.684 GPRESSURE: 46905500 75.2729 -113.715 -150.095 -119.434 150.483 33.3791 -133.21 -74.0224 -82.2361 PRESSAVG: 46905500 34.3806 42.6377 -66.4688 42.6377 -39.5464 35.6202 -66.4688 35.6202 -0.554535 GPRESSAVG: 46905500 34.7373 42.0381 -67.9793 41.9174 -39.1041 33.9814 -67.054 33.9377 -2.58196 TIMING: 46905500 CPU: 37615.5, 0.00844395/step Wall: 37615.5, 0.00844395/step, 7.25828 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46905500 1877.6714 10389.8039 6813.9279 91.3748 -67850.1285 -675.4369 0.0000 0.0000 21749.0640 -27603.7235 307.3945 -49352.7875 -27437.5221 308.3038 4.3593 47.8399 310439.2576 -1.9068 -2.3163 LDB: ============= START OF LOAD BALANCING ============== 37617.5 LDB: ============== END OF LOAD BALANCING =============== 37617.5 LDB: =============== DONE WITH MIGRATION ================ 37617.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37617.8 LDB: Largest compute 2961 load 0.042023 is 14.1% of average load 0.299044 LDB: Average compute 0.010218 is 3.4% of average load 0.299044 LDB: TIME 37617.8 LOAD: AVG 0.299044 MAX 0.327931 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37617.8 LOAD: AVG 0.299044 MAX 0.327931 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37617.8 LOAD: AVG 0.299044 MAX 0.315269 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37617.8 LDB: =============== DONE WITH MIGRATION ================ 37617.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46906000 -311.81 -126.683 -189.586 -126.683 -46.7382 -40.9186 -189.586 -40.9186 91.1843 GPRESSURE: 46906000 -115.567 -167.919 -231.593 -69.7133 -83.9131 -129.233 -35.055 -70.9926 -2.4054 PRESSAVG: 46906000 18.9721 -15.1488 43.0514 -15.1488 -84.5937 -23.1329 43.0514 -23.1329 -13.1776 GPRESSAVG: 46906000 19.1558 -14.3979 44.1967 -13.4877 -84.7305 -21.8747 45.653 -24.3188 -13.5215 TIMING: 46906000 CPU: 37619.8, 0.00849054/step Wall: 37619.8, 0.00849054/step, 7.29715 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46906000 1884.6463 10253.8188 6824.3988 85.1339 -67882.4488 -566.5532 0.0000 0.0000 21943.4846 -27457.5195 310.1424 -49401.0041 -27277.9315 308.4125 -89.1214 -67.2950 310316.2873 -26.2664 -26.3654 PRESSURE: 46906500 165.763 -46.2325 158.075 -46.2325 -649.211 -75.9993 158.075 -75.9993 -121.369 GPRESSURE: 46906500 203.727 -12.4881 313.568 -76.317 -598.336 -53.8628 191.287 5.97743 -103.642 PRESSAVG: 46906500 27.3373 32.6939 -52.8917 32.6939 -18.6542 20.2116 -52.8917 20.2116 11.548 GPRESSAVG: 46906500 28.2985 31.0053 -53.8417 33.4866 -19.0323 19.4807 -52.8053 17.9513 12.6297 TIMING: 46906500 CPU: 37624, 0.00850178/step Wall: 37624, 0.00850178/step, 7.30563 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46906500 1865.9892 10295.3763 6875.3984 90.8587 -67575.1336 -689.6253 0.0000 0.0000 21804.1334 -27333.0031 308.1728 -49137.1365 -27159.8987 309.9074 -201.6056 -166.0837 310669.9705 6.7437 7.2987 PRESSURE: 46907000 -193.809 -75.6865 -614.581 -75.6865 97.9212 120.203 -614.581 120.203 3.17588 GPRESSURE: 46907000 -57.8971 108.971 -650.795 -204.113 -31.5546 240.263 -591.044 11.5385 46.2703 PRESSAVG: 46907000 41.4074 14.9916 15.7579 14.9916 -32.1321 9.56527 15.7579 9.56527 11.6803 GPRESSAVG: 46907000 41.1839 15.772 16.9441 15.1036 -32.473 8.84703 15.4318 11.3623 13.2505 TIMING: 46907000 CPU: 37628.3, 0.008544/step Wall: 37628.3, 0.008544/step, 7.34072 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46907000 1883.7818 10369.5567 6834.5695 79.7258 -67982.3203 -538.0055 0.0000 0.0000 22090.1363 -27262.5556 312.2151 -49352.6919 -27085.9902 309.7101 -30.9039 -14.3938 308920.7244 6.9852 7.3205 LDB: ============= START OF LOAD BALANCING ============== 37631.1 LDB: ============== END OF LOAD BALANCING =============== 37631.1 LDB: =============== DONE WITH MIGRATION ================ 37631.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37631.4 LDB: Largest compute 145 load 0.042469 is 14.1% of average load 0.300283 LDB: Average compute 0.010257 is 3.4% of average load 0.300283 LDB: TIME 37631.4 LOAD: AVG 0.300283 MAX 0.324871 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37631.4 LOAD: AVG 0.300283 MAX 0.324871 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37631.4 LOAD: AVG 0.300283 MAX 0.316736 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37631.4 LDB: =============== DONE WITH MIGRATION ================ 37631.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46907500 -206.668 -27.9732 142.845 -27.9732 -561.599 -79.7945 142.845 -79.7945 330.663 GPRESSURE: 46907500 -86.7175 58.7018 76.2348 -129.832 -449.359 36.2786 19.2674 -264.757 183.794 PRESSAVG: 46907500 -15.3862 80.6186 34.4661 80.6186 -33.6044 -67.2838 34.4661 -67.2838 -17.0725 GPRESSAVG: 46907500 -16.0994 80.5707 34.6343 79.7644 -31.8924 -67.465 34.2352 -66.486 -18.2635 TIMING: 46907500 CPU: 37632.5, 0.00849378/step Wall: 37632.5, 0.00849378/step, 7.29639 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46907500 1894.6120 10230.4642 6879.9535 88.0224 -67729.4017 -673.5118 0.0000 0.0000 22019.2985 -27290.5629 311.2139 -49309.8614 -27104.8195 310.9201 -145.8681 -117.4278 311226.1272 -22.0210 -22.0851 PRESSURE: 46908000 302.752 -349.81 189.056 -349.81 1.80625 -26.8985 189.056 -26.8985 -131.475 GPRESSURE: 46908000 373.114 -408.089 112.255 -177.656 -0.359563 91.2102 138.131 -386.792 -103.01 PRESSAVG: 46908000 72.2474 46.2331 5.82246 46.2331 -23.5414 -50.6246 5.82246 -50.6246 -4.17545 GPRESSAVG: 46908000 70.1449 46.3524 4.85269 46.6496 -22.2027 -50.0942 8.72731 -50.7982 -5.38933 TIMING: 46908000 CPU: 37636.8, 0.00845692/step Wall: 37636.8, 0.00845692/step, 7.26356 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46908000 1849.1742 10470.2685 6825.8217 87.1684 -67848.7786 -695.5192 0.0000 0.0000 22095.5137 -27216.3514 312.2911 -49311.8652 -27054.5099 310.4532 57.6947 89.9148 310526.0468 14.8435 14.1843 PRESSURE: 46908500 -722.313 -260.558 -219.903 -260.558 779.816 110.502 -219.903 110.502 175.521 GPRESSURE: 46908500 -535.709 -336.687 -186.371 -230.257 689.273 70.2591 -267.638 -56.031 155.928 PRESSAVG: 46908500 9.88989 70.7353 -15.0669 70.7353 -20.0415 25.0511 -15.0669 25.0511 15.4166 GPRESSAVG: 46908500 10.2897 68.5233 -13.1838 71.2403 -20.7046 25.503 -15.3946 25.447 15.2302 TIMING: 46908500 CPU: 37641, 0.00845694/step Wall: 37641, 0.00845694/step, 7.2624 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46908500 1860.0864 10389.2978 6849.7227 86.7404 -67851.6801 -532.3849 0.0000 0.0000 21941.7560 -27256.4617 310.1179 -49198.2177 -27082.9163 310.1475 77.6747 103.1643 310424.2354 1.7550 1.6051 LDB: ============= START OF LOAD BALANCING ============== 37644.6 LDB: ============== END OF LOAD BALANCING =============== 37644.6 LDB: =============== DONE WITH MIGRATION ================ 37644.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37645 LDB: Largest compute 2891 load 0.042310 is 14.1% of average load 0.300275 LDB: Average compute 0.010260 is 3.4% of average load 0.300275 LDB: TIME 37645 LOAD: AVG 0.300275 MAX 0.330775 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37645 LOAD: AVG 0.300275 MAX 0.330775 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37645 LOAD: AVG 0.300275 MAX 0.316681 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37645 LDB: =============== DONE WITH MIGRATION ================ 37645 Info: useSync: 1 useProxySync: 0 PRESSURE: 46909000 449.143 -64.95 -426.701 -64.95 79.5582 -251.471 -426.701 -251.471 49.0582 GPRESSURE: 46909000 350.991 22.4783 -485.601 -248.23 305.111 -146.981 -288.586 -277.121 -47.7978 PRESSAVG: 46909000 10.1154 36.9226 -3.65834 36.9226 24.8555 2.68256 -3.65834 2.68256 4.16949 GPRESSAVG: 46909000 9.4436 37.7133 -4.6016 34.1701 25.0789 2.88911 -3.43507 0.998131 5.05825 TIMING: 46909000 CPU: 37645.2, 0.00846147/step Wall: 37645.2, 0.00846147/step, 7.26511 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46909000 1855.3854 10411.0979 6856.4974 79.5434 -67649.9430 -631.8904 0.0000 0.0000 21786.2335 -27293.0757 307.9198 -49079.3092 -27127.7157 310.0847 192.5864 202.7679 310304.9502 13.0468 13.1936 PRESSURE: 46909500 -156.033 85.3298 327.064 85.3298 324.985 72.921 327.064 72.921 420.489 GPRESSURE: 46909500 -93.7355 93.2745 365.93 -40.0702 148.612 124.794 82.4046 160.594 570.017 PRESSAVG: 46909500 -2.38452 14.4415 46.4516 14.4415 -6.04118 -11.8384 46.4516 -11.8384 -13.9294 GPRESSAVG: 46909500 -1.0091 13.6334 48.1815 15.0367 -6.73952 -10.6762 45.4853 -10.7881 -13.1714 TIMING: 46909500 CPU: 37649.5, 0.0084989/step Wall: 37649.5, 0.0084989/step, 7.29607 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46909500 1843.9527 10365.4709 6845.1206 74.3718 -67736.3328 -481.1888 0.0000 0.0000 22009.6710 -27078.9346 311.0778 -49088.6057 -26906.0271 310.4356 196.4805 208.2976 310420.4537 -7.4517 -6.9733 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 -360.996 5.44691 -246.781 5.44691 25.5913 331.771 -246.781 331.771 -113.471 GPRESSURE: 46910000 -364.701 159.921 -102.651 52.3646 -12.8908 286.442 -296.192 370.435 18.3568 PRESSAVG: 46910000 -12.813 16.4369 -2.1569 16.4369 -49.4523 3.04363 -2.1569 3.04363 14.9369 GPRESSAVG: 46910000 -11.0832 17.5909 -1.62794 18.3376 -50.3869 4.4898 -3.30593 3.73091 15.451 TIMING: 46910000 CPU: 37653.7, 0.00856394/step Wall: 37653.7, 0.00856393/step, 7.35071 hours remaining, 3875.371094 MB of memory 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 1864.9607 10255.3132 6834.1983 74.5230 -67818.9771 -581.9253 0.0000 0.0000 21952.5095 -27419.3978 310.2699 -49371.9073 -27243.2028 309.3953 -149.6250 -119.7449 310724.3886 -15.7761 -15.3397 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46910000 LDB: ============= START OF LOAD BALANCING ============== 37658.3 LDB: ============== END OF LOAD BALANCING =============== 37658.3 LDB: =============== DONE WITH MIGRATION ================ 37658.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37658.6 LDB: Largest compute 2891 load 0.041648 is 13.9% of average load 0.299589 LDB: Average compute 0.010231 is 3.4% of average load 0.299589 LDB: TIME 37658.6 LOAD: AVG 0.299589 MAX 0.329951 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37658.6 LOAD: AVG 0.299589 MAX 0.329951 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37658.6 LOAD: AVG 0.299589 MAX 0.315318 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37658.6 LDB: =============== DONE WITH MIGRATION ================ 37658.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46910500 91.2951 -34.3185 -288.877 -34.3185 193.125 -312.991 -288.877 -312.991 -237.225 GPRESSURE: 46910500 208.713 -82.2512 -207.08 69.16 96.8432 -239.571 -51.9235 -251.774 -266.119 PRESSAVG: 46910500 -2.56682 -35.1059 -29.8633 -35.1059 28.8934 44.9714 -29.8633 44.9714 16.8953 GPRESSAVG: 46910500 -1.97306 -35.8547 -29.6576 -36.3708 27.2339 44.8966 -28.4038 43.7324 15.4615 TIMING: 46910500 CPU: 37658, 0.00849944/step Wall: 37658, 0.00849944/step, 7.29418 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46910500 1921.6812 10375.9591 6861.0532 88.8771 -67716.2132 -469.2701 0.0000 0.0000 21839.0410 -27098.8717 308.6662 -48937.9127 -26929.4776 309.4424 15.7318 13.1459 311490.7529 14.4073 13.5741 PRESSURE: 46911000 135.728 -355.161 172.418 -355.161 -268.473 36.4985 172.418 36.4985 3.99079 GPRESSURE: 46911000 52.3135 -323.144 178.432 -220.932 -239.083 -53.9287 -49.9179 60.5797 101.938 PRESSAVG: 46911000 37.303 -5.35375 -8.09105 -5.35375 -35.4761 60.1605 -8.09105 60.1605 8.83173 GPRESSAVG: 46911000 36.7637 -6.66154 -7.30905 -3.70615 -33.8625 60.082 -8.753 59.7492 8.90695 TIMING: 46911000 CPU: 37662.2, 0.00845463/step Wall: 37662.2, 0.00845463/step, 7.25454 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46911000 1886.1712 10208.1420 6878.4673 88.7862 -67852.7722 -394.5428 0.0000 0.0000 22071.2793 -27114.4690 311.9486 -49185.7483 -26942.2032 310.8820 -42.9183 -28.2770 311845.8128 3.5529 3.9361 PRESSURE: 46911500 35.0102 -97.9458 -96.7922 -97.9458 480.245 -75.636 -96.7922 -75.636 567.442 GPRESSURE: 46911500 121.489 39.2918 -201.557 47.5454 520.695 -140.324 -7.35473 -79.2879 551.17 PRESSAVG: 46911500 -32.1775 62.2458 -0.480921 62.2458 -35.3554 19.3243 -0.480921 19.3243 -15.8133 GPRESSAVG: 46911500 -28.4764 59.8697 0.716139 62.1899 -37.5728 18.4278 0.104299 18.9834 -16.9989 TIMING: 46911500 CPU: 37666.4, 0.00842766/step Wall: 37666.4, 0.00842766/step, 7.23023 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46911500 1827.6142 10296.1947 6829.5188 74.8161 -67789.1160 -477.1076 0.0000 0.0000 21935.4043 -27302.6755 310.0282 -49238.0798 -27138.4322 310.3135 360.8990 397.7845 311620.5695 -27.7821 -27.6827 LDB: ============= START OF LOAD BALANCING ============== 37671.8 LDB: ============== END OF LOAD BALANCING =============== 37671.8 LDB: =============== DONE WITH MIGRATION ================ 37671.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37672.1 LDB: Largest compute 87 load 0.040931 is 13.7% of average load 0.298300 LDB: Average compute 0.010210 is 3.4% of average load 0.298300 LDB: TIME 37672.1 LOAD: AVG 0.2983 MAX 0.319469 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37672.1 LOAD: AVG 0.2983 MAX 0.319469 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37672.1 LOAD: AVG 0.2983 MAX 0.314578 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37672.1 LDB: =============== DONE WITH MIGRATION ================ 37672.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46912000 -137.959 433.285 -101.664 433.285 -77.0142 -139.987 -101.664 -139.987 -592.393 GPRESSURE: 46912000 -231.412 581.34 -136.502 609.211 44.8263 -38.0625 -118.617 -226.823 -544.939 PRESSAVG: 46912000 27.2207 32.046 57.9165 32.046 -6.47104 39.8692 57.9165 39.8692 7.23961 GPRESSAVG: 46912000 27.5059 30.8267 59.1379 32.527 -5.42855 39.4728 58.2927 41.155 5.21898 TIMING: 46912000 CPU: 37670.7, 0.00846937/step Wall: 37670.7, 0.00846937/step, 7.26484 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46912000 1839.1230 10269.7381 6832.9642 76.2329 -67780.4675 -574.9829 0.0000 0.0000 21842.4594 -27494.9327 308.7145 -49337.3921 -27317.2275 309.2152 -269.1223 -243.8417 311095.1497 9.3297 9.0988 PRESSURE: 46912500 197.387 45.0118 316.533 45.0118 0.279073 -91.6737 316.533 -91.6737 997.009 GPRESSURE: 46912500 -45.0583 -12.1997 445.497 142.778 66.7088 -49.6736 80.6649 1.71219 1187.89 PRESSAVG: 46912500 -12.8775 99.673 17.1902 99.673 -37.9217 17.7053 17.1902 17.7053 -13.6577 GPRESSAVG: 46912500 -11.8868 98.2692 17.6661 95.7513 -38.0744 20.2836 17.3125 17.566 -13.6165 TIMING: 46912500 CPU: 37674.9, 0.0084648/step Wall: 37674.9, 0.0084648/step, 7.25974 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46912500 1829.6197 10409.1702 6840.7751 86.6606 -67818.5698 -669.4293 0.0000 0.0000 21965.2083 -27356.5651 310.4494 -49321.7735 -27175.4485 309.5776 398.2250 403.1791 310256.0673 -21.4856 -21.1926 PRESSURE: 46913000 -45.5297 -53.5582 -502.51 -53.5582 487.969 -49.9972 -502.51 -49.9972 404.91 GPRESSURE: 46913000 79.3682 -137.831 -400.718 -87.747 636.525 -38.572 -322.687 -34.5383 199.123 PRESSAVG: 46913000 -33.4036 52.2922 -36.5492 52.2922 28.3201 -2.08428 -36.5492 -2.08428 -13.8705 GPRESSAVG: 46913000 -34.1442 50.2004 -36.3492 53.1654 26.4056 -0.893803 -34.6438 -0.432144 -16.2655 TIMING: 46913000 CPU: 37679.2, 0.00854321/step Wall: 37679.2, 0.00854321/step, 7.3258 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46913000 1844.8214 10413.4774 6839.1344 81.4500 -68157.6918 -413.7362 0.0000 0.0000 21916.6001 -27475.9447 309.7624 -49392.5449 -27305.4208 308.9201 282.4498 305.0055 309869.8483 -6.3180 -8.0014 PRESSURE: 46913500 -243.031 489.497 -181.986 489.497 -553.577 -88.749 -181.986 -88.749 -42.9724 GPRESSURE: 46913500 -225.733 514.889 -64.244 455.585 -587.709 -146.271 -44.2595 -142.256 -2.21882 PRESSAVG: 46913500 6.85515 21.5446 -46.1522 21.5446 -41.6526 -26.956 -46.1522 -26.956 -4.52896 GPRESSAVG: 46913500 7.17487 22.6203 -47.5254 21.8694 -41.9174 -28.2558 -46.0577 -26.9873 -5.38115 TIMING: 46913500 CPU: 37683.5, 0.00856671/step Wall: 37683.5, 0.0085667/step, 7.34476 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46913500 1841.1540 10331.3501 6866.2414 86.3696 -67653.2537 -585.1173 0.0000 0.0000 21948.5004 -27164.7555 310.2133 -49113.2559 -26999.2073 310.0751 -279.8604 -271.8871 311934.9242 -13.1088 -13.3746 LDB: ============= START OF LOAD BALANCING ============== 37685.4 LDB: ============== END OF LOAD BALANCING =============== 37685.4 LDB: =============== DONE WITH MIGRATION ================ 37685.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37685.8 LDB: Largest compute 1414 load 0.042507 is 14.2% of average load 0.298831 LDB: Average compute 0.010222 is 3.4% of average load 0.298831 LDB: TIME 37685.8 LOAD: AVG 0.298831 MAX 0.327571 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37685.8 LOAD: AVG 0.298831 MAX 0.327571 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37685.8 LOAD: AVG 0.298831 MAX 0.315076 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37685.8 LDB: =============== DONE WITH MIGRATION ================ 37685.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46914000 11.382 -95.2343 283.415 -95.2343 474.457 -209.013 283.415 -209.013 226.667 GPRESSURE: 46914000 84.1146 3.01668 114.13 -357.066 351.852 -42.9874 230.921 -208.361 440.559 PRESSAVG: 46914000 4.2184 0.769294 -26.6574 0.769294 13.5531 -31.8883 -26.6574 -31.8883 -18.2571 GPRESSAVG: 46914000 2.87578 1.6382 -24.2106 -0.787059 13.0272 -31.3138 -26.0768 -30.1762 -18.0252 TIMING: 46914000 CPU: 37687.7, 0.00851944/step Wall: 37687.7, 0.00851944/step, 7.30305 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46914000 1929.4342 10262.9532 6837.9194 73.4085 -67914.5018 -464.6437 0.0000 0.0000 21899.6104 -27375.8198 309.5223 -49275.4302 -27211.6716 309.7155 237.5019 292.1753 310661.7307 -0.1619 -0.7074 PRESSURE: 46914500 -443.704 -5.11728 -30.3313 -5.11728 130.088 -113.103 -30.3313 -113.103 -419.533 GPRESSURE: 46914500 -454.143 80.722 -159.288 -83.8938 150.448 -155.545 -0.963744 86.5293 -395.396 PRESSAVG: 46914500 42.819 -81.1366 -8.96675 -81.1366 -69.8477 22.8993 -8.96675 22.8993 -20.9715 GPRESSAVG: 46914500 43.4415 -82.9035 -10.3437 -77.7888 -69.2928 23.1391 -7.42888 22.4637 -21.75 TIMING: 46914500 CPU: 37692, 0.00854268/step Wall: 37692, 0.00854268/step, 7.32179 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46914500 1865.3491 10320.1920 6823.4283 78.7581 -67860.6753 -421.4050 0.0000 0.0000 21952.0070 -27242.3458 310.2628 -49194.3528 -27072.9207 310.0223 -244.3831 -233.0305 312382.0200 -16.0000 -15.8671 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 287.144 154.51 -79.3051 154.51 241.716 -54.6628 -79.3051 -54.6628 -322.703 GPRESSURE: 46915000 274.874 211.25 -118.231 14.2986 242.323 -31.3686 19.1798 -156.787 -208.847 PRESSAVG: 46915000 31.1096 5.16739 29.5805 5.16739 -25.1041 29.3401 29.5805 29.3401 16.3958 GPRESSAVG: 46915000 30.0924 6.65842 31.551 3.22826 -23.599 29.1845 29.5842 27.6085 17.1938 TIMING: 46915000 CPU: 37696.3, 0.00855342/step Wall: 37696.3, 0.00855342/step, 7.32981 hours remaining, 3875.371094 MB of memory 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 1923.0949 10151.1726 6817.2587 82.9922 -67844.9122 -400.7088 0.0000 0.0000 21920.7039 -27350.3986 309.8204 -49271.1025 -27179.4238 309.2354 68.7192 102.7836 311644.1321 7.4671 7.8957 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46915000 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 ============== 37699.4 LDB: Largest compute 2891 load 0.041567 is 13.9% of average load 0.299365 LDB: Average compute 0.010222 is 3.4% of average load 0.299365 LDB: TIME 37699.4 LOAD: AVG 0.299365 MAX 0.328995 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37699.4 LOAD: AVG 0.299365 MAX 0.328995 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37699.4 LOAD: AVG 0.299365 MAX 0.315535 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37699.5 LDB: =============== DONE WITH MIGRATION ================ 37699.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46915500 300.563 42.663 -95.4758 42.663 552.947 -96.0699 -95.4758 -96.0699 -268.852 GPRESSURE: 46915500 354.567 109.145 -195.5 134.491 492.766 -65.81 -126.819 -109.944 -201.019 PRESSAVG: 46915500 32.4136 51.7965 69.0234 51.7965 6.32683 56.6095 69.0234 56.6095 -9.98257 GPRESSAVG: 46915500 33.6415 54.7001 70.2435 51.1137 5.53835 57.7272 70.0445 53.7461 -10.9332 TIMING: 46915500 CPU: 37700.5, 0.0085237/step Wall: 37700.5, 0.0085237/step, 7.30316 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46915500 1859.4249 10344.8070 6887.5345 84.3693 -68023.4296 -339.3543 0.0000 0.0000 22093.4323 -27093.2159 312.2617 -49186.6482 -26919.4852 310.1500 194.8860 215.4379 309793.4957 9.5859 9.4156 PRESSURE: 46916000 844.189 -219.386 -140.752 -219.386 438.476 -166.166 -140.752 -166.166 -56.1422 GPRESSURE: 46916000 796.664 -289.353 -357.762 -301.083 449.757 -128.676 93.9225 24.0237 21.0257 PRESSAVG: 46916000 -72.3856 -7.32254 35.8357 -7.32254 52.8217 -8.82582 35.8357 -8.82582 25.0169 GPRESSAVG: 46916000 -72.0758 -6.81543 32.4803 -8.71549 53.0869 -7.17375 38.3371 -9.11636 23.0927 TIMING: 46916000 CPU: 37704.8, 0.00847683/step Wall: 37704.8, 0.00847683/step, 7.26182 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46916000 1869.1541 10299.2688 6834.7970 85.3257 -68024.7521 -410.5072 0.0000 0.0000 22008.7944 -27337.9193 311.0654 -49346.7137 -27176.8607 310.5922 408.8411 422.4825 311418.2592 1.8176 1.3679 PRESSURE: 46916500 190.667 57.6655 -16.1495 57.6655 506.649 -33.8759 -16.1495 -33.8759 45.3182 GPRESSURE: 46916500 304.527 171.72 -206.986 90.8594 398.163 -255.562 -191.728 1.40974 80.7159 PRESSAVG: 46916500 -16.771 25.6391 -10.7051 25.6391 -2.98623 -10.5204 -10.7051 -10.5204 13.0294 GPRESSAVG: 46916500 -15.7719 25.9223 -8.79177 27.7076 -2.42859 -10.0054 -11.3819 -7.65068 13.7648 TIMING: 46916500 CPU: 37709, 0.00853177/step Wall: 37709, 0.00853177/step, 7.30769 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46916500 1841.6807 10470.2459 6842.1098 90.5003 -67994.3888 -529.4949 0.0000 0.0000 21888.8939 -27390.4531 309.3708 -49279.3470 -27224.9447 308.2145 247.5449 261.1355 310404.4112 -2.2426 -1.4786 LDB: ============= START OF LOAD BALANCING ============== 37712.7 LDB: ============== END OF LOAD BALANCING =============== 37712.7 LDB: =============== DONE WITH MIGRATION ================ 37712.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37713 LDB: Largest compute 1282 load 0.042762 is 14.3% of average load 0.299769 LDB: Average compute 0.010215 is 3.4% of average load 0.299769 LDB: TIME 37713 LOAD: AVG 0.299769 MAX 0.328719 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37713 LOAD: AVG 0.299769 MAX 0.328719 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37713 LOAD: AVG 0.299769 MAX 0.31552 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37713 LDB: =============== DONE WITH MIGRATION ================ 37713 Info: useSync: 1 useProxySync: 0 PRESSURE: 46917000 332.74 -141.064 -103.894 -141.064 93.2161 -45.0164 -103.894 -45.0164 -609.493 GPRESSURE: 46917000 492.271 27.8085 -77.556 -229.38 234.791 -117.706 -173.546 -40.7598 -782.655 PRESSAVG: 46917000 31.833 33.861 -6.70928 33.861 45.6533 -20.9465 -6.70928 -20.9465 12.3974 GPRESSAVG: 46917000 32.055 33.9046 -6.10953 34.0913 45.968 -19.632 -7.65778 -20.5425 12.032 TIMING: 46917000 CPU: 37713.3, 0.00859051/step Wall: 37713.3, 0.00859052/step, 7.35682 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46917000 1909.6484 10414.7370 6820.8635 90.4333 -67719.7411 -520.7201 0.0000 0.0000 21871.1184 -27133.6606 309.1196 -49004.7790 -26964.4454 310.5016 -61.1791 -18.5312 311838.0403 29.9612 30.0183 PRESSURE: 46917500 -179.028 65.2627 184.977 65.2627 328.109 -69.3782 184.977 -69.3782 -490.588 GPRESSURE: 46917500 -131.136 -46.7472 155.018 -47.8328 342.315 31.7251 95.0116 -42.485 -512.465 PRESSAVG: 46917500 -9.80615 -2.2962 -27.8738 -2.2962 -44.1926 37.0576 -27.8738 37.0576 29.6338 GPRESSAVG: 46917500 -8.53822 -0.392917 -27.418 -0.526936 -44.529 36.7124 -28.4101 36.6364 29.5605 TIMING: 46917500 CPU: 37717.7, 0.00865485/step Wall: 37717.7, 0.00865485/step, 7.41071 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46917500 1851.2504 10299.3892 6881.9879 88.9050 -67626.0910 -655.8390 0.0000 0.0000 21882.6484 -27277.7492 309.2825 -49160.3976 -27115.5443 309.1730 -113.8357 -100.4286 311198.3480 -8.1216 -7.8356 PRESSURE: 46918000 -299.901 143.994 254.299 143.994 -100.312 272.163 254.299 272.163 -767.201 GPRESSURE: 46918000 -375.978 224.749 173.266 147.638 88.3229 296.637 244.321 384.907 -758.161 PRESSAVG: 46918000 -25.1093 18.9898 28.9986 18.9898 -21.6886 -20.6607 28.9986 -20.6607 -8.00478 GPRESSAVG: 46918000 -24.9915 18.2118 29.4725 20.8555 -21.1304 -18.3088 28.439 -20.2905 -7.17378 TIMING: 46918000 CPU: 37721.9, 0.00857152/step Wall: 37721.9, 0.00857152/step, 7.33817 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46918000 1849.0046 10393.3270 6892.0479 88.1202 -67904.8862 -559.3606 0.0000 0.0000 22100.2591 -27141.4880 312.3582 -49241.7471 -26962.1672 310.1973 -389.1381 -348.6055 311050.0393 -18.2676 -17.7652 LDB: ============= START OF LOAD BALANCING ============== 37726.5 LDB: ============== END OF LOAD BALANCING =============== 37726.5 LDB: =============== DONE WITH MIGRATION ================ 37726.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37726.8 LDB: Largest compute 1282 load 0.041870 is 14.0% of average load 0.299546 LDB: Average compute 0.010221 is 3.4% of average load 0.299546 LDB: TIME 37726.8 LOAD: AVG 0.299546 MAX 0.324377 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37726.8 LOAD: AVG 0.299546 MAX 0.324377 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37726.8 LOAD: AVG 0.299546 MAX 0.315806 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37726.8 LDB: =============== DONE WITH MIGRATION ================ 37726.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46918500 381.369 -88.1761 -132.73 -88.1761 42.4114 146.602 -132.73 146.602 562.147 GPRESSURE: 46918500 273.349 -14.1075 -305.627 -164.049 335.112 210.096 85.7871 -31.9078 464.222 PRESSAVG: 46918500 -25.7958 -36.2114 50.1368 -36.2114 0.746822 49.4001 50.1368 49.4001 4.58169 GPRESSAVG: 46918500 -27.5385 -36.0718 51.71 -35.0526 2.27228 44.9539 49.0247 51.0609 3.76893 TIMING: 46918500 CPU: 37726.2, 0.00853302/step Wall: 37726.2, 0.00853302/step, 7.30403 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46918500 1923.6726 10443.7888 6846.7397 92.2496 -67778.2309 -472.7134 0.0000 0.0000 22033.6392 -26910.8544 311.4166 -48944.4936 -26727.1193 311.1940 328.6425 357.5608 310954.8653 -6.8224 -7.1658 PRESSURE: 46919000 -438.107 173.043 -285.037 173.043 627.845 236.784 -285.037 236.784 -669.956 GPRESSURE: 46919000 -331.563 -30.4513 -130.993 87.7789 495.666 212.264 -220.325 350.959 -571.884 PRESSAVG: 46919000 11.3519 -71.3736 -28.6859 -71.3736 11.9217 15.879 -28.6859 15.879 -6.77566 GPRESSAVG: 46919000 10.9495 -70.0088 -28.662 -71.2145 9.48319 19.3595 -28.3451 16.2313 -5.96175 TIMING: 46919000 CPU: 37730.5, 0.00849188/step Wall: 37730.5, 0.00849188/step, 7.26763 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46919000 1877.0027 10353.7512 6859.5342 83.5118 -67900.5087 -392.5094 0.0000 0.0000 22000.0617 -27119.1566 310.9420 -49119.2182 -26947.0324 311.9642 -160.0727 -135.9270 311785.7337 5.4993 4.8236 PRESSURE: 46919500 -260.319 -314.532 289.548 -314.532 314.73 -158.438 289.548 -158.438 106.783 GPRESSURE: 46919500 -359.218 -316.788 159.594 -187.649 446.112 -68.488 223.284 27.1974 210.453 PRESSAVG: 46919500 -32.2262 12.822 -3.87233 12.822 -1.19935 -24.7317 -3.87233 -24.7317 -2.56994 GPRESSAVG: 46919500 -32.2456 12.9162 -5.04559 12.0311 -1.15927 -25.7798 -2.80796 -24.4402 -2.32871 TIMING: 46919500 CPU: 37734.7, 0.00847084/step Wall: 37734.7, 0.00847084/step, 7.24845 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46919500 1850.4268 10340.6960 6801.0051 91.9305 -67672.9478 -539.9903 0.0000 0.0000 21913.7363 -27215.1434 309.7219 -49128.8796 -27050.4086 309.8019 53.7315 99.1155 312420.5307 -11.9985 -11.9112 LDB: ============= START OF LOAD BALANCING ============== 37740 LDB: ============== END OF LOAD BALANCING =============== 37740 LDB: =============== DONE WITH MIGRATION ================ 37740 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37740.4 LDB: Largest compute 1282 load 0.042334 is 14.1% of average load 0.299710 LDB: Average compute 0.010241 is 3.4% of average load 0.299710 LDB: TIME 37740.4 LOAD: AVG 0.29971 MAX 0.323014 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37740.4 LOAD: AVG 0.29971 MAX 0.323014 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37740.4 LOAD: AVG 0.29971 MAX 0.315967 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37740.4 LDB: =============== DONE WITH MIGRATION ================ 37740.4 Info: useSync: 1 useProxySync: 0 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 -549.476 57.0703 10.0477 57.0703 237.103 128.644 10.0477 128.644 333.46 GPRESSURE: 46920000 -398.423 74.4902 10.4651 73.0895 159.93 -50.3004 199.425 332.106 352.589 PRESSAVG: 46920000 -22.4217 -29.3808 -22.1343 -29.3808 0.704444 -53.7705 -22.1343 -53.7705 -2.71115 GPRESSAVG: 46920000 -21.3642 -30.2346 -21.1331 -27.5382 1.02107 -56.5729 -23.9748 -53.9891 -4.13204 TIMING: 46920000 CPU: 37738.9, 0.0084789/step Wall: 37738.9, 0.0084789/step, 7.25417 hours remaining, 3875.371094 MB of memory 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 1881.1460 10406.2622 6867.5195 79.0785 -67623.5941 -637.8082 0.0000 0.0000 21836.0131 -27191.3831 308.6234 -49027.3962 -27025.4893 309.9054 7.0291 38.0317 311147.8784 -8.1428 -8.1584 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46920000 PRESSURE: 46920500 208.058 279.06 185.418 279.06 -438.411 -50.4206 185.418 -50.4206 562.453 GPRESSURE: 46920500 223.031 2.18507 35.8382 140.744 -185.564 -46.9187 294.373 -151.347 372.314 PRESSAVG: 46920500 15.6421 22.1411 16.9264 22.1411 48.4021 -14.3961 16.9264 -14.3961 7.78501 GPRESSAVG: 46920500 15.8707 20.4755 17.8213 23.1203 47.734 -12.7074 16.7443 -15.4698 7.38328 TIMING: 46920500 CPU: 37743.1, 0.00843403/step Wall: 37743.1, 0.00843403/step, 7.21461 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46920500 1847.0541 10408.6202 6845.8243 84.1072 -67874.1549 -538.3505 0.0000 0.0000 22057.4559 -27169.4437 311.7532 -49226.8996 -26991.0879 310.4302 110.6998 136.5940 311287.0344 23.9431 23.6627 PRESSURE: 46921000 185.952 -151.454 131.178 -151.454 292.399 -2.25828 131.178 -2.25828 -491.408 GPRESSURE: 46921000 207.019 -335.357 237.209 -318.304 190.929 31.9348 148.061 10.5585 -379.81 PRESSAVG: 46921000 35.389 -47.0968 23.7506 -47.0968 -64.3731 45.7316 23.7506 45.7316 -6.68687 GPRESSAVG: 46921000 34.1324 -46.8122 21.753 -46.0153 -62.5774 46.821 24.2697 45.1869 -5.51949 TIMING: 46921000 CPU: 37747.3, 0.00839512/step Wall: 37747.3, 0.00839512/step, 7.18016 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46921000 1888.6576 10359.8739 6802.9371 70.5602 -67772.1236 -610.0827 0.0000 0.0000 21974.1440 -27286.0334 310.5757 -49260.1774 -27119.9377 311.3792 -4.3523 6.0461 310756.0368 -11.8903 -11.3215 PRESSURE: 46921500 242.618 -262.729 -283.311 -262.729 209.121 12.0752 -283.311 12.0752 109.473 GPRESSURE: 46921500 225.625 -237.518 -269.009 -71.7591 207.254 -42.4492 -20.5966 -175.437 246.481 PRESSAVG: 46921500 -78.7618 20.5858 28.6838 20.5858 88.9105 61.9625 28.6838 61.9625 38.2514 GPRESSAVG: 46921500 -76.8723 19.9395 27.885 21.3273 87.5727 61.198 28.594 60.4249 38.2543 TIMING: 46921500 CPU: 37751.6, 0.00843826/step Wall: 37751.6, 0.00843826/step, 7.21588 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46921500 1854.4481 10331.3278 6842.8685 83.5249 -68224.5955 -240.7610 0.0000 0.0000 21931.3216 -27421.8656 309.9705 -49353.1872 -27254.6075 309.7254 187.0707 226.4534 310825.7200 16.1333 16.3182 LDB: ============= START OF LOAD BALANCING ============== 37753.5 LDB: ============== END OF LOAD BALANCING =============== 37753.5 LDB: =============== DONE WITH MIGRATION ================ 37753.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37753.9 LDB: Largest compute 103 load 0.044767 is 14.9% of average load 0.299813 LDB: Average compute 0.010228 is 3.4% of average load 0.299813 LDB: TIME 37753.9 LOAD: AVG 0.299813 MAX 0.325822 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37753.9 LOAD: AVG 0.299813 MAX 0.325822 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37753.9 LOAD: AVG 0.299813 MAX 0.315925 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37753.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 37753.9 PRESSURE: 46922000 168.762 -96.7835 111.205 -96.7835 236.354 -242.06 111.205 -242.06 -492.97 GPRESSURE: 46922000 218.24 -128.985 115.414 28.3172 220.681 -276.441 -15.5598 -269.259 -452.789 PRESSAVG: 46922000 5.88757 58.0684 78.4717 58.0684 18.6675 -33.8421 78.4717 -33.8421 47.9974 GPRESSAVG: 46922000 6.87216 57.7806 81.4721 61.293 19.2218 -33.0012 76.8462 -34.8565 46.918 TIMING: 46922000 CPU: 37755.8, 0.00841072/step Wall: 37755.8, 0.00841072/step, 7.19117 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46922000 1850.5263 10362.8308 6821.9046 74.9378 -68197.9986 -360.6711 0.0000 0.0000 22023.4869 -27424.9833 311.2731 -49448.4702 -27242.6655 309.7167 -29.2847 -4.6227 310847.9105 24.1842 24.3373 PRESSURE: 46922500 272.077 463.48 -186.522 463.48 -43.9914 249.12 -186.522 249.12 -248.352 GPRESSURE: 46922500 87.6797 547.829 -178.69 420.381 38.1555 159.872 -203.265 96.6609 -100.339 PRESSAVG: 46922500 -11.3668 39.4183 -20.7647 39.4183 -5.65393 -7.48543 -20.7647 -7.48543 8.96216 GPRESSAVG: 46922500 -9.90429 41.0542 -21.4911 40.9102 -7.30687 -7.40503 -20.3289 -7.98937 8.92335 TIMING: 46922500 CPU: 37760, 0.00839144/step Wall: 37760, 0.00839144/step, 7.17352 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46922500 1874.7167 10443.0937 6863.3578 85.4655 -67853.6519 -485.7758 0.0000 0.0000 21914.0010 -27158.7930 309.7257 -49072.7940 -26982.2351 310.3652 -6.7555 8.4987 311590.4078 -2.6862 -2.7626 PRESSURE: 46923000 -728.121 -498.229 -61.7516 -498.229 -158.66 75.4188 -61.7516 75.4188 -118.713 GPRESSURE: 46923000 -677.442 -549.277 -103.029 -379.507 -174.424 12.9981 -101.919 77.0777 -136.712 PRESSAVG: 46923000 73.8089 13.6063 -18.4772 13.6063 -80.6088 53.4574 -18.4772 53.4574 27.1787 GPRESSAVG: 46923000 71.4531 12.9501 -19.2964 12.9237 -80.3023 54.4766 -19.035 54.4509 26.9784 TIMING: 46923000 CPU: 37764.2, 0.00843054/step Wall: 37764.2, 0.00843054/step, 7.20577 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46923000 1869.3656 10457.0482 6852.0530 82.4098 -67916.8107 -592.3369 0.0000 0.0000 21828.4912 -27419.7798 308.5171 -49248.2709 -27248.6929 310.0395 -335.1648 -329.5258 310941.5300 6.7929 6.0431 LDB: ============= START OF LOAD BALANCING ============== 37767 LDB: ============== END OF LOAD BALANCING =============== 37767 LDB: =============== DONE WITH MIGRATION ================ 37767 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37767.3 LDB: Largest compute 1150 load 0.040905 is 13.6% of average load 0.299698 LDB: Average compute 0.010221 is 3.4% of average load 0.299698 LDB: TIME 37767.3 LOAD: AVG 0.299698 MAX 0.324651 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37767.3 LOAD: AVG 0.299698 MAX 0.324651 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37767.3 LOAD: AVG 0.299698 MAX 0.315721 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37767.3 LDB: =============== DONE WITH MIGRATION ================ 37767.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46923500 25.1863 -29.5171 69.7428 -29.5171 -187.56 210.559 69.7428 210.559 -257.026 GPRESSURE: 46923500 86.7491 -69.8658 16.3808 -217.719 -163.273 200.543 -203.198 56.9932 -295.877 PRESSAVG: 46923500 41.217 -14.5708 1.86928 -14.5708 -44.1615 -20.5251 1.86928 -20.5251 48.2421 GPRESSAVG: 46923500 43.1029 -14.9408 1.84751 -14.7545 -43.4718 -20.3661 1.93365 -21.3212 47.6112 TIMING: 46923500 CPU: 37768.4, 0.00847121/step Wall: 37768.4, 0.00847121/step, 7.23936 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46923500 1884.3813 10357.8114 6845.1978 79.5518 -68037.9787 -512.1209 0.0000 0.0000 21841.9300 -27541.2272 308.7070 -49383.1571 -27365.3556 308.8478 -139.7999 -124.1333 310305.8237 15.0992 15.7474 PRESSURE: 46924000 -449.752 -25.3829 -50.3286 -25.3829 -605.754 123.91 -50.3286 123.91 -428.279 GPRESSURE: 46924000 -564.857 -42.3982 -9.59452 41.7177 -417.025 157.844 -148.451 95.9994 -411.878 PRESSAVG: 46924000 74.0847 -25.8846 17.0847 -25.8846 -46.2839 -29.5326 17.0847 -29.5326 6.41763 GPRESSAVG: 46924000 72.7677 -26.8056 16.3224 -25.1215 -46.6471 -28.1506 15.1036 -28.6973 6.47051 TIMING: 46924000 CPU: 37772.7, 0.00848384/step Wall: 37772.7, 0.00848384/step, 7.24897 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46924000 1932.1227 10444.8148 6898.4067 87.9104 -67632.0265 -710.8471 0.0000 0.0000 21706.3060 -27273.3130 306.7902 -48979.6190 -27102.0879 309.4757 -494.5948 -464.5865 311011.8581 11.4062 10.8637 PRESSURE: 46924500 417.151 -5.02646 -452.2 -5.02646 203.522 471.974 -452.2 471.974 314.133 GPRESSURE: 46924500 347.166 135.641 -325.913 -6.71837 362.599 411.974 -507.679 299.324 245.194 PRESSAVG: 46924500 26.282 84.9732 18.8897 84.9732 -0.688071 30.8004 18.8897 30.8004 14.4529 GPRESSAVG: 46924500 28.0677 85.0539 19.0037 85.1608 -0.944454 29.0817 18.7567 30.5466 13.4377 TIMING: 46924500 CPU: 37776.9, 0.00847866/step Wall: 37776.9, 0.00847866/step, 7.24337 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46924500 1817.0967 10456.6887 6875.7443 89.6118 -67698.2576 -527.5578 0.0000 0.0000 21770.8268 -27215.8471 307.7021 -48986.6739 -27043.9059 309.7256 311.6018 318.3197 311723.2827 13.3489 13.5203 LDB: ============= START OF LOAD BALANCING ============== 37780.6 LDB: ============== END OF LOAD BALANCING =============== 37780.6 LDB: =============== DONE WITH MIGRATION ================ 37780.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37780.9 LDB: Largest compute 2961 load 0.044916 is 15.0% of average load 0.299048 LDB: Average compute 0.010224 is 3.4% of average load 0.299048 LDB: TIME 37780.9 LOAD: AVG 0.299048 MAX 0.329 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37780.9 LOAD: AVG 0.299048 MAX 0.329 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37780.9 LOAD: AVG 0.299048 MAX 0.314415 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37780.9 LDB: =============== DONE WITH MIGRATION ================ 37780.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46925000 261.03 273.072 458.932 273.072 310.849 194.52 458.932 194.52 79.8278 GPRESSURE: 46925000 378.92 236.633 374.593 110.222 274.998 92.5793 352.67 412.691 97.2203 PRESSAVG: 46925000 -53.3831 20.9349 31.1756 20.9349 1.38955 -2.20957 31.1756 -2.20957 -10.6177 GPRESSAVG: 46925000 -52.8623 21.719 31.5735 17.1154 0.528607 -2.6958 34.1197 -1.23765 -8.48058 TIMING: 46925000 CPU: 37781.1, 0.00848132/step Wall: 37781.1, 0.00848132/step, 7.24446 hours remaining, 3875.371094 MB of memory 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 1896.5230 10470.7975 6882.3844 81.3307 -67846.9549 -474.7911 0.0000 0.0000 22012.9406 -26977.7700 311.1240 -48990.7106 -26813.3083 310.6890 217.2355 250.3796 310749.1161 -20.8704 -20.2714 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46925000 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: 46925500 -25.3207 234.739 -130.05 234.739 -516.089 -68.8148 -130.05 -68.8148 -51.627 GPRESSURE: 46925500 -133.789 171.558 -44.9859 204.072 -377.441 -189.67 -109.996 -149.816 -26.1951 PRESSAVG: 46925500 7.66414 9.45708 7.36413 9.45708 -18.5373 -18.6525 7.36413 -18.6525 8.00821 GPRESSAVG: 46925500 7.004 8.93214 8.06643 10.4135 -17.6944 -17.9422 5.14876 -18.2965 7.13756 TIMING: 46925500 CPU: 37785.4, 0.00847706/step Wall: 37785.4, 0.00847706/step, 7.23965 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46925500 1894.9192 10373.1780 6864.3374 91.1998 -67745.7447 -529.1149 0.0000 0.0000 22102.6547 -26948.5705 312.3920 -49051.2253 -26778.3136 311.5132 -197.6789 -179.1416 311891.3635 -0.9550 -1.1843 PRESSURE: 46926000 -526.916 -260.352 197.655 -260.352 -121.553 197.407 197.655 197.407 -378.788 GPRESSURE: 46926000 -552.708 -144.758 272.941 114.289 61.2972 127.868 296.989 101.191 -459.251 PRESSAVG: 46926000 -28.8786 52.3593 -25.0617 52.3593 9.06443 12.0554 -25.0617 12.0554 -5.87834 GPRESSAVG: 46926000 -28.1675 51.9888 -26.4194 51.6359 9.91735 11.7734 -23.936 13.4069 -7.81643 TIMING: 46926000 CPU: 37789.6, 0.00846233/step Wall: 37789.6, 0.00846233/step, 7.22589 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46926000 1872.0066 10267.0217 6847.1587 84.7176 -67556.6334 -807.0304 0.0000 0.0000 22032.6228 -27260.1364 311.4022 -49292.7592 -27080.6328 310.5753 -342.4191 -316.8874 312274.0145 -8.5642 -8.6889 LDB: ============= START OF LOAD BALANCING ============== 37794.1 LDB: ============== END OF LOAD BALANCING =============== 37794.1 LDB: =============== DONE WITH MIGRATION ================ 37794.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37794.4 LDB: Largest compute 2970 load 0.043189 is 14.4% of average load 0.299802 LDB: Average compute 0.010227 is 3.4% of average load 0.299802 LDB: TIME 37794.4 LOAD: AVG 0.299802 MAX 0.325477 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37794.4 LOAD: AVG 0.299802 MAX 0.325477 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37794.4 LOAD: AVG 0.299802 MAX 0.315911 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37794.4 LDB: =============== DONE WITH MIGRATION ================ 37794.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46926500 288.668 -182.944 -68.3032 -182.944 716.848 -108.467 -68.3032 -108.467 668.63 GPRESSURE: 46926500 378.784 -320.193 -188.445 -175.629 717.146 -195.388 21.9691 -50.7525 634.323 PRESSAVG: 46926500 -53.3885 11.5493 9.46577 11.5493 36.5719 -9.84929 9.46577 -9.84929 5.37065 GPRESSAVG: 46926500 -52.86 13.5473 10.5149 10.8517 36.4277 -10.6414 10.7199 -9.03264 4.08834 TIMING: 46926500 CPU: 37793.8, 0.00841614/step Wall: 37793.8, 0.00841614/step, 7.18528 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46926500 1846.3352 10237.7702 6895.5099 85.3645 -67891.8892 -386.7644 0.0000 0.0000 21875.9678 -27337.7059 309.1881 -49213.6737 -27159.5064 309.8407 558.0486 576.7513 311237.4878 -3.8153 -4.1146 PRESSURE: 46927000 660.582 27.5069 12.2573 27.5069 259.048 -7.9572 12.2573 -7.9572 143.453 GPRESSURE: 46927000 533.123 30.8006 -27.4103 77.9887 418.932 68.6045 51.8805 -63.9422 211.575 PRESSAVG: 46927000 -28.2929 -8.27513 -3.41856 -8.27513 47.7549 4.63242 -3.41856 4.63242 42.9069 GPRESSAVG: 46927000 -29.895 -9.63988 -5.1606 -8.96853 47.559 6.41455 -4.5526 4.69535 42.5703 TIMING: 46927000 CPU: 37798.1, 0.00847897/step Wall: 37798.1, 0.00847897/step, 7.23774 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46927000 1850.2229 10399.8086 6891.7054 92.3878 -67654.3104 -635.0960 0.0000 0.0000 21810.6632 -27244.6184 308.2651 -49055.2816 -27076.1801 309.5498 354.3610 387.8767 309806.3762 20.7896 20.0781 PRESSURE: 46927500 263.273 -114.753 -24.6334 -114.753 -86.5652 107.344 -24.6334 107.344 266.016 GPRESSURE: 46927500 161.028 4.67753 122.651 74.4759 62.3826 -76.1495 10.7016 82.1194 270.108 PRESSAVG: 46927500 -77.7247 -13.4155 49.2231 -13.4155 20.1718 -45.7168 49.2231 -45.7168 17.8925 GPRESSAVG: 46927500 -75.6334 -9.51148 48.8566 -13.6736 22.064 -46.3961 49.283 -46.7142 16.8548 TIMING: 46927500 CPU: 37802.3, 0.00846573/step Wall: 37802.3, 0.00846573/step, 7.22527 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46927500 1812.3493 10314.4695 6833.2804 81.9862 -67737.1039 -656.5341 0.0000 0.0000 21966.4710 -27385.0816 310.4672 -49351.5525 -27218.7363 309.1640 147.5746 164.5061 311948.7540 -13.2201 -12.2382 LDB: ============= START OF LOAD BALANCING ============== 37807.6 LDB: ============== END OF LOAD BALANCING =============== 37807.6 LDB: =============== DONE WITH MIGRATION ================ 37807.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37808 LDB: Largest compute 1150 load 0.042509 is 14.2% of average load 0.298968 LDB: Average compute 0.010210 is 3.4% of average load 0.298968 LDB: TIME 37808 LOAD: AVG 0.298968 MAX 0.321925 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37808 LOAD: AVG 0.298968 MAX 0.321925 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37808 LOAD: AVG 0.298968 MAX 0.315387 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37808 LDB: =============== DONE WITH MIGRATION ================ 37808 Info: useSync: 1 useProxySync: 0 PRESSURE: 46928000 109.923 164.666 362.588 164.666 -413.411 -452.684 362.588 -452.684 -215.933 GPRESSURE: 46928000 87.2456 163.861 343.832 442.97 -299.345 -410.917 287.237 -314.633 -269.723 PRESSAVG: 46928000 -14.5253 33.7959 -24.4375 33.7959 53.7371 -29.7502 -24.4375 -29.7502 -13.505 GPRESSAVG: 46928000 -14.3568 32.235 -25.021 33.3977 51.7135 -30.2505 -23.6405 -31.5473 -13.6191 TIMING: 46928000 CPU: 37806.5, 0.00847017/step Wall: 37806.5, 0.00847017/step, 7.22788 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46928000 1842.6473 10403.0725 6873.2120 86.0426 -67629.6162 -522.5365 0.0000 0.0000 21625.8036 -27321.3747 305.6524 -48947.1783 -27148.0696 308.4237 -173.1405 -160.6076 311876.6870 8.5689 7.9125 PRESSURE: 46928500 -467.573 202.345 -46.4046 202.345 -481.757 52.4711 -46.4046 52.4711 450.217 GPRESSURE: 46928500 -392.109 268.481 -25.4652 238.85 -454.51 87.0862 -67.5112 98.0718 385.813 PRESSAVG: 46928500 -21.9492 -31.7255 -61.9912 -31.7255 43.7198 -32.1293 -61.9912 -32.1293 -48.9322 GPRESSAVG: 46928500 -21.1612 -33.0148 -62.5259 -30.2077 45.4988 -32.8221 -61.4231 -30.3015 -48.241 TIMING: 46928500 CPU: 37810.7, 0.00839643/step Wall: 37810.7, 0.00839643/step, 7.16379 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46928500 1870.2259 10241.8428 6858.7349 87.9039 -67704.3463 -588.7757 0.0000 0.0000 21916.1862 -27318.2284 309.7565 -49234.4146 -27148.2224 309.2795 -166.3709 -153.6020 312441.9318 -9.0539 -7.9678 PRESSURE: 46929000 -377.494 -28.633 432.925 -28.633 -582.086 -184.156 432.925 -184.156 655.058 GPRESSURE: 46929000 -387.247 -184.211 188.012 8.14205 -630.689 -338.752 364.797 -317.175 837.113 PRESSAVG: 46929000 -15.1523 -70.4852 -15.9241 -70.4852 61.7293 -41.3516 -15.9241 -41.3516 7.22094 GPRESSAVG: 46929000 -15.8822 -68.8746 -15.7482 -73.653 61.2819 -41.17 -15.7354 -42.7461 7.14369 TIMING: 46929000 CPU: 37814.9, 0.00841868/step Wall: 37814.9, 0.00841868/step, 7.1816 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46929000 1863.7204 10363.7140 6802.8132 81.9833 -67684.7222 -774.0436 0.0000 0.0000 22049.1298 -27297.4051 311.6355 -49346.5349 -27121.7913 309.9746 -101.5071 -60.2744 311019.0977 17.9326 17.5145 PRESSURE: 46929500 -267.667 -399.694 123.48 -399.694 1.88947 -233.333 123.48 -233.333 142.904 GPRESSURE: 46929500 -171.262 -417.375 109.385 -352.372 14.4458 -131.583 -11.6218 -270.982 138.144 PRESSAVG: 46929500 -16.9316 -52.9794 21.6426 -52.9794 16.3538 -11.3087 21.6426 -11.3087 26.4067 GPRESSAVG: 46929500 -17.0374 -54.1869 21.0151 -51.4735 15.0222 -12.0896 19.7096 -9.67009 24.4983 TIMING: 46929500 CPU: 37819.1, 0.00838523/step Wall: 37819.1, 0.00838522/step, 7.1519 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46929500 1892.3769 10266.5416 6864.4721 81.7914 -67826.0349 -610.0188 0.0000 0.0000 21973.8871 -27356.9846 310.5721 -49330.8717 -27194.6938 309.3734 -40.9578 -6.2241 310652.3152 8.6096 7.4943 LDB: ============= START OF LOAD BALANCING ============== 37821.1 LDB: ============== END OF LOAD BALANCING =============== 37821.1 LDB: =============== DONE WITH MIGRATION ================ 37821.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37821.4 LDB: Largest compute 2961 load 0.041322 is 13.8% of average load 0.299831 LDB: Average compute 0.010225 is 3.4% of average load 0.299831 LDB: TIME 37821.4 LOAD: AVG 0.299831 MAX 0.3288 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37821.4 LOAD: AVG 0.299831 MAX 0.3288 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37821.4 LOAD: AVG 0.299831 MAX 0.316246 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37821.4 LDB: =============== DONE WITH MIGRATION ================ 37821.4 Info: useSync: 1 useProxySync: 0 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 -48.5072 -184.931 -369.734 -184.931 -205.406 212.08 -369.734 212.08 -227.329 GPRESSURE: 46930000 21.9386 -312.047 -292.79 -196.494 -205.925 111.838 -281.722 118.871 -232.801 PRESSAVG: 46930000 -13.889 -66.3335 39.4976 -66.3335 -9.18045 10.834 39.4976 10.834 8.91599 GPRESSAVG: 46930000 -15.3681 -66.3451 38.8734 -63.4492 -8.66215 10.0558 42.0955 9.52453 8.7375 TIMING: 46930000 CPU: 37823.4, 0.00852922/step Wall: 37823.4, 0.00852922/step, 7.27353 hours remaining, 3875.371094 MB of memory 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 1834.8050 10272.6461 6850.0918 89.1659 -67834.7200 -579.7542 0.0000 0.0000 22096.6698 -27271.0956 312.3074 -49367.7653 -27094.0451 310.1931 -160.4141 -138.9289 312169.6602 -4.7178 -5.0976 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46930000 PRESSURE: 46930500 -227.096 478.996 -350.453 478.996 -297.771 -65.4294 -350.453 -65.4294 415.798 GPRESSURE: 46930500 -218.454 448.379 -271.963 332.98 -281.759 -11.4133 -386.261 2.26208 422.325 PRESSAVG: 46930500 -85.2383 -31.4207 60.202 -31.4207 67.8442 -17.1146 60.202 -17.1146 3.07849 GPRESSAVG: 46930500 -85.8521 -30.9123 60.3355 -34.5187 67.8447 -17.1331 57.2112 -16.5387 2.96704 TIMING: 46930500 CPU: 37827.6, 0.00845534/step Wall: 37827.6, 0.00845534/step, 7.20935 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46930500 1847.2793 10381.0500 6827.2164 93.6840 -67728.5048 -544.6189 0.0000 0.0000 21958.2081 -27165.6859 310.3505 -49123.8940 -26994.8060 310.6682 -36.3563 -25.9626 312239.1331 -4.7719 -5.0134 PRESSURE: 46931000 438.379 -50.8038 -294.494 -50.8038 -626.138 93.0483 -294.494 93.0483 226.82 GPRESSURE: 46931000 470.453 91.6195 -321.226 -7.2449 -427.145 78.6076 32.5694 78.6148 54.956 PRESSAVG: 46931000 58.7338 -9.16094 25.9758 -9.16094 21.4203 13.4928 25.9758 13.4928 15.5491 GPRESSAVG: 46931000 58.3292 -9.97108 24.7848 -8.6248 20.1543 13.1087 27.5236 13.779 15.6416 TIMING: 46931000 CPU: 37831.9, 0.00850065/step Wall: 37831.9, 0.00850065/step, 7.24681 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46931000 1836.3026 10406.8622 6830.0767 80.3517 -68027.3297 -625.4093 0.0000 0.0000 21942.7825 -27556.3634 310.1324 -49499.1459 -27379.5521 309.7194 13.0202 32.7548 311062.3270 31.9011 31.3750 LDB: ============= START OF LOAD BALANCING ============== 37834.7 LDB: ============== END OF LOAD BALANCING =============== 37834.7 LDB: =============== DONE WITH MIGRATION ================ 37834.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37835 LDB: Largest compute 103 load 0.041186 is 13.8% of average load 0.299504 LDB: Average compute 0.010230 is 3.4% of average load 0.299504 LDB: TIME 37835 LOAD: AVG 0.299504 MAX 0.324617 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37835 LOAD: AVG 0.299504 MAX 0.324617 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37835 LOAD: AVG 0.299504 MAX 0.315688 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37835 LDB: =============== DONE WITH MIGRATION ================ 37835 Info: useSync: 1 useProxySync: 0 PRESSURE: 46931500 -299.479 289.668 -1.36405 289.668 -85.8624 71.3785 -1.36405 71.3785 -130.673 GPRESSURE: 46931500 -196.885 157.702 66.3704 130.375 -106.372 217.119 186.254 71.3776 -111.674 PRESSAVG: 46931500 -32.8915 73.4714 54.5935 73.4714 -5.39701 -47.8117 54.5935 -47.8117 -7.30634 GPRESSAVG: 46931500 -32.2395 71.23 54.2931 73.9416 -5.16492 -46.9493 53.5917 -49.1314 -7.08158 TIMING: 46931500 CPU: 37836.1, 0.00850216/step Wall: 37836.1, 0.00850216/step, 7.24691 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46931500 1867.0241 10431.3072 6808.8894 91.1359 -68058.8815 -530.9917 0.0000 0.0000 21793.4890 -27598.0276 308.0224 -49391.5167 -27427.8333 309.2959 -172.0047 -138.3106 310415.5324 -15.1983 -14.8287 PRESSURE: 46932000 -9.50091 432.014 -46.4229 432.014 294.157 158.862 -46.4229 158.862 792.709 GPRESSURE: 46932000 -47.4264 628.402 97.6809 293.722 324.144 212.607 -193.433 -54.6845 830.714 PRESSAVG: 46932000 -35.0939 42.8268 -4.13006 42.8268 43.4167 52.279 -4.13006 52.279 -5.56553 GPRESSAVG: 46932000 -35.7939 43.8681 -4.39544 41.5109 41.8028 53.6524 -3.15589 52.9011 -5.10558 TIMING: 46932000 CPU: 37840.3, 0.00843053/step Wall: 37840.3, 0.00843053/step, 7.18469 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46932000 1824.8690 10336.3109 6824.4453 90.6587 -67919.2851 -441.3779 0.0000 0.0000 21696.5828 -27587.7964 306.6527 -49284.3792 -27423.9828 308.9096 359.1215 369.1441 310442.0629 0.9191 0.3011 PRESSURE: 46932500 203.325 124.686 -307.775 124.686 464.577 123.097 -307.775 123.097 507.616 GPRESSURE: 46932500 206.46 311.959 -213.392 165.703 467.033 30.3834 -140.689 -23.8936 541 PRESSAVG: 46932500 -20.6596 -19.6906 21.1969 -19.6906 76.7309 -36.2306 21.1969 -36.2306 18.6035 GPRESSAVG: 46932500 -20.0793 -19.6273 21.5937 -20.9632 77.029 -36.3515 22.2945 -37.0321 21.2312 TIMING: 46932500 CPU: 37844.6, 0.00845866/step Wall: 37844.6, 0.00845866/step, 7.20748 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46932500 1841.4932 10351.0386 6855.4981 93.5118 -67919.7646 -458.8574 0.0000 0.0000 21930.0064 -27307.0738 309.9519 -49237.0802 -27138.4314 309.9059 391.8394 404.8310 311577.2789 24.8916 26.0603 LDB: ============= START OF LOAD BALANCING ============== 37848.2 LDB: ============== END OF LOAD BALANCING =============== 37848.2 LDB: =============== DONE WITH MIGRATION ================ 37848.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37848.6 LDB: Largest compute 2891 load 0.042115 is 14.1% of average load 0.299639 LDB: Average compute 0.010246 is 3.4% of average load 0.299639 LDB: TIME 37848.6 LOAD: AVG 0.299639 MAX 0.326566 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37848.6 LOAD: AVG 0.299639 MAX 0.326566 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37848.6 LOAD: AVG 0.299639 MAX 0.316049 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37848.6 LDB: =============== DONE WITH MIGRATION ================ 37848.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46933000 -138.465 505.36 -332.854 505.36 -248.165 -56.0106 -332.854 -56.0106 -157.69 GPRESSURE: 46933000 -134.126 435.126 -235.719 333.598 -64.1874 33.3824 -532.816 -36.48 -337.73 PRESSAVG: 46933000 -6.55826 94.454 9.9153 94.454 -21.6329 35.5633 9.9153 35.5633 -7.61411 GPRESSAVG: 46933000 -5.86724 95.1364 12.8408 95.4258 -19.891 37.2016 8.9346 36.1406 -9.24529 TIMING: 46933000 CPU: 37848.8, 0.00846209/step Wall: 37848.8, 0.00846209/step, 7.20923 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46933000 1871.3495 10409.7686 6831.1686 85.6456 -67911.7030 -407.1509 0.0000 0.0000 21964.4373 -27156.4844 310.4385 -49120.9216 -26988.3700 310.6876 -181.4403 -178.6809 310903.1321 -11.9351 -11.6679 PRESSURE: 46933500 -369.97 45.4531 -3.38274 45.4531 503.342 -240.797 -3.38274 -240.797 416.059 GPRESSURE: 46933500 -196.593 53.1069 -30.9418 110.362 562.691 -292.395 122.013 -166.972 309.009 PRESSAVG: 46933500 36.7977 6.40532 6.96114 6.40532 11.3183 15.3269 6.96114 15.3269 -0.226692 GPRESSAVG: 46933500 37.226 5.75186 5.42817 6.98361 10.7964 14.7183 7.96678 15.4469 0.114661 TIMING: 46933500 CPU: 37853, 0.00838161/step Wall: 37853, 0.00838161/step, 7.1395 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46933500 1894.8737 10440.2748 6787.4078 96.6682 -67724.8651 -598.8992 0.0000 0.0000 21857.1764 -27247.3634 308.9225 -49104.5398 -27079.9311 311.2387 183.1438 225.0356 311447.4249 15.9631 16.0457 PRESSURE: 46934000 -47.2949 306.2 -211.09 306.2 615.255 35.3621 -211.09 35.3621 94.3133 GPRESSURE: 46934000 172.808 339.951 -264.167 266.667 452.886 91.8905 65.5511 119.368 88.8648 PRESSAVG: 46934000 17.8344 43.8299 -2.29732 43.8299 -30.9681 -54.0628 -2.29732 -54.0628 14.8765 GPRESSAVG: 46934000 17.9709 45.3807 -1.29847 44.4124 -33.3931 -53.7321 -2.11813 -51.8802 16.166 TIMING: 46934000 CPU: 37857.2, 0.00842446/step Wall: 37857.2, 0.00842446/step, 7.17483 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46934000 1853.7049 10436.6874 6829.0286 89.0572 -67836.2556 -461.2587 0.0000 0.0000 21825.3202 -27263.7161 308.4723 -49089.0363 -27093.6363 310.6813 220.7577 238.1860 311113.6204 0.5809 0.2479 LDB: ============= START OF LOAD BALANCING ============== 37861.7 LDB: ============== END OF LOAD BALANCING =============== 37861.7 LDB: =============== DONE WITH MIGRATION ================ 37861.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37862.1 LDB: Largest compute 2970 load 0.043503 is 14.4% of average load 0.301284 LDB: Average compute 0.010266 is 3.4% of average load 0.301284 LDB: TIME 37862.1 LOAD: AVG 0.301284 MAX 0.32769 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37862.1 LOAD: AVG 0.301284 MAX 0.32769 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37862.1 LOAD: AVG 0.301284 MAX 0.317813 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37862.1 LDB: =============== DONE WITH MIGRATION ================ 37862.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46934500 655.277 -357.287 61.4937 -357.287 -355.352 -58.6226 61.4937 -58.6226 -104.11 GPRESSURE: 46934500 648.173 -211.951 72.347 -294.727 -167.423 112.354 70.1033 49.1616 -234.165 PRESSAVG: 46934500 -106.982 -20.5645 39.8577 -20.5645 78.2551 -10.5608 39.8577 -10.5608 4.56006 GPRESSAVG: 46934500 -106.06 -20.2719 37.8791 -18.8408 79.469 -9.90161 39.5451 -11.8458 2.75373 TIMING: 46934500 CPU: 37861.4, 0.00850165/step Wall: 37861.4, 0.00850165/step, 7.23939 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46934500 1879.3153 10252.2323 6871.5237 92.6279 -67555.0858 -743.2127 0.0000 0.0000 21944.4711 -27258.1282 310.1563 -49202.5993 -27086.1732 310.0301 65.2720 82.1951 309535.1303 -8.0555 -7.9458 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 -249.383 -284.494 -324.013 -284.494 -272.695 -231.106 -324.013 -231.106 -16.1115 GPRESSURE: 46935000 -157.556 -239.672 -222.046 -224.494 -176.562 -295.34 -374.447 -68.5783 -100.65 PRESSAVG: 46935000 -57.8348 -80.9353 0.713566 -80.9353 64.0475 -39.15 0.713566 -39.15 27.5137 GPRESSAVG: 46935000 -56.6881 -82.0261 0.293248 -81.2189 65.6869 -40.4849 0.297532 -38.4838 30.1626 TIMING: 46935000 CPU: 37865.7, 0.0085305/step Wall: 37865.7, 0.0085305/step, 7.26278 hours remaining, 3875.371094 MB of memory 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 1837.8562 10341.8954 6816.7820 85.5804 -67793.2293 -579.9787 0.0000 0.0000 21952.3158 -27338.7783 310.2672 -49291.0941 -27176.1992 309.0035 -179.3963 -144.9223 310768.6647 11.2421 13.0538 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46935000 PRESSURE: 46935500 -563.046 137.379 -318.045 137.379 -174.896 -77.3127 -318.045 -77.3127 -0.557133 GPRESSURE: 46935500 -578.913 156.145 -356.051 165.297 -55.2434 -155.415 -5.80217 182.487 -75.1578 PRESSAVG: 46935500 -0.563825 -64.1519 -121.209 -64.1519 16.4073 -73.4385 -121.209 -73.4385 3.76958 GPRESSAVG: 46935500 -0.221544 -65.6659 -119.968 -63.4924 15.5151 -72.2163 -120.697 -73.531 4.74012 TIMING: 46935500 CPU: 37870, 0.00853135/step Wall: 37870, 0.00853135/step, 7.26231 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46935500 1869.1667 10305.5600 6918.5372 74.6457 -67731.6145 -635.8037 0.0000 0.0000 21924.4521 -27275.0566 309.8734 -49199.5086 -27110.5299 309.9535 -246.1661 -236.4381 309716.6306 6.5377 6.6779 LDB: ============= START OF LOAD BALANCING ============== 37875.4 LDB: ============== END OF LOAD BALANCING =============== 37875.4 LDB: =============== DONE WITH MIGRATION ================ 37875.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37875.7 LDB: Largest compute 3009 load 0.042664 is 14.2% of average load 0.301177 LDB: Average compute 0.010293 is 3.4% of average load 0.301177 LDB: TIME 37875.7 LOAD: AVG 0.301177 MAX 0.335465 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37875.7 LOAD: AVG 0.301177 MAX 0.335465 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37875.7 LOAD: AVG 0.301177 MAX 0.317556 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37875.7 LDB: =============== DONE WITH MIGRATION ================ 37875.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46936000 685.828 185.008 -142.939 185.008 388.041 157.425 -142.939 157.425 -631.163 GPRESSURE: 46936000 813.568 196.03 -302.957 28.4951 329.309 -13.0667 -166.485 -23.7713 -637.683 PRESSAVG: 46936000 15.3783 27.8581 -47.9775 27.8581 -18.5365 -39.1216 -47.9775 -39.1216 23.8091 GPRESSAVG: 46936000 14.5205 27.9499 -49.5934 28.3027 -20.1254 -38.5918 -48.0885 -39.7984 24.6119 TIMING: 46936000 CPU: 37874.3, 0.00857488/step Wall: 37874.3, 0.00857488/step, 7.29818 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46936000 1838.2226 10398.9758 6834.2829 80.9671 -67722.2119 -783.7555 0.0000 0.0000 22028.1597 -27325.3592 311.3391 -49353.5189 -27160.3780 309.6752 147.5687 168.3981 308839.2319 6.8836 6.3357 PRESSURE: 46936500 110.734 -77.0358 -67.6342 -77.0358 431.956 140.191 -67.6342 140.191 127.947 GPRESSURE: 46936500 194.52 15.2698 -15.8658 -237.932 516.719 172.633 -10.0009 -92.3199 39.1126 PRESSAVG: 46936500 90.398 -33.6871 -33.3102 -33.6871 -76.994 -43.7249 -33.3102 -43.7249 27.6905 GPRESSAVG: 46936500 89.7233 -34.5199 -30.6681 -35.202 -76.5663 -45.2432 -32.743 -42.0098 25.8985 TIMING: 46936500 CPU: 37878.5, 0.00849148/step Wall: 37878.5, 0.00849148/step, 7.22601 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46936500 1913.7037 10230.4568 6905.1236 80.5520 -67844.4834 -560.9100 0.0000 0.0000 21906.1817 -27369.3755 309.6151 -49275.5572 -27200.7378 310.0591 223.5457 250.1172 310649.9438 13.6982 13.0185 PRESSURE: 46937000 502.305 -84.7872 162.391 -84.7872 587.57 75.1763 162.391 75.1763 -95.2764 GPRESSURE: 46937000 609.533 157.79 98.4954 41.2164 478.02 72.8528 190.58 29.6013 -79.9096 PRESSAVG: 46937000 -15.9357 17.3259 -50.7512 17.3259 87.0799 -59.1074 -50.7512 -59.1074 4.35392 GPRESSAVG: 46937000 -16.6695 19.3135 -51.1485 18.1246 87.4017 -60.201 -51.5613 -60.3319 5.05357 TIMING: 46937000 CPU: 37882.8, 0.00854628/step Wall: 37882.8, 0.00854628/step, 7.27146 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46937000 1910.6268 10187.7568 6876.3240 85.2620 -67830.2049 -622.7641 0.0000 0.0000 21916.8677 -27476.1315 309.7662 -49392.9993 -27310.9342 309.4065 331.5330 335.8812 309789.9419 25.1660 25.2619 PRESSURE: 46937500 -468.238 30.2757 45.7385 30.2757 -362.966 -381.48 45.7385 -381.48 -303.528 GPRESSURE: 46937500 -495.964 105.618 -74.5946 32.2462 -462.904 -290.297 -26.155 -382.704 -228.217 PRESSAVG: 46937500 -95.2306 -19.1999 -48.3139 -19.1999 64.2146 46.2448 -48.3139 46.2448 -5.94389 GPRESSAVG: 46937500 -92.8952 -20.4229 -47.924 -18.4524 63.3703 46.4152 -49.5117 47.4398 -5.97405 TIMING: 46937500 CPU: 37887, 0.00847403/step Wall: 37887, 0.00847403/step, 7.20881 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46937500 1890.6548 10374.6839 6853.8986 86.2618 -67794.0443 -756.4033 0.0000 0.0000 22063.1856 -27281.7627 311.8342 -49344.9484 -27111.0036 310.3940 -378.2442 -395.6949 310620.1224 -12.3200 -11.8330 LDB: ============= START OF LOAD BALANCING ============== 37889 LDB: ============== END OF LOAD BALANCING =============== 37889 LDB: =============== DONE WITH MIGRATION ================ 37889 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37889.3 LDB: Largest compute 2970 load 0.042581 is 14.2% of average load 0.300016 LDB: Average compute 0.010246 is 3.4% of average load 0.300016 LDB: TIME 37889.3 LOAD: AVG 0.300016 MAX 0.322415 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37889.3 LOAD: AVG 0.300016 MAX 0.322415 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37889.3 LOAD: AVG 0.300016 MAX 0.316438 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37889.3 LDB: =============== DONE WITH MIGRATION ================ 37889.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46938000 -806.786 -89.2903 -128.649 -89.2903 -38.8177 22.8221 -128.649 22.8221 -46.053 GPRESSURE: 46938000 -662.463 -128.107 -129.926 8.78195 56.6807 73.8313 -97.7278 -13.3426 -147.678 PRESSAVG: 46938000 17.2198 -9.7309 -64.454 -9.7309 22.5579 -15.273 -64.454 -15.273 27.085 GPRESSAVG: 46938000 18.2264 -9.54448 -62.7199 -7.70135 24.2204 -14.7041 -62.1676 -18.1589 25.1014 TIMING: 46938000 CPU: 37891.2, 0.00844617/step Wall: 37891.2, 0.00844617/step, 7.18393 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46938000 1845.2057 10434.0093 6820.6655 92.2180 -68062.8557 -610.9167 0.0000 0.0000 21961.4886 -27520.1852 310.3968 -49481.6738 -27349.4360 310.0648 -297.2190 -251.1536 310375.0371 22.2876 22.5161 PRESSURE: 46938500 11.549 -83.3647 -72.9813 -83.3647 109.631 156.505 -72.9813 156.505 325.079 GPRESSURE: 46938500 204.606 -169.888 10.0165 -103.212 14.0971 157.367 -205.565 177.501 304.839 PRESSAVG: 46938500 -64.6931 -17.5195 -23.3993 -17.5195 14.925 -58.6629 -23.3993 -58.6629 -17.6599 GPRESSAVG: 46938500 -64.2886 -17.8653 -22.9964 -18.85 16.1278 -57.0787 -25.7755 -59.688 -17.0823 TIMING: 46938500 CPU: 37895.5, 0.00842915/step Wall: 37895.5, 0.00842915/step, 7.16829 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46938500 1807.1428 10449.8341 6834.0493 96.6276 -68009.6343 -408.9140 0.0000 0.0000 21854.5176 -27376.3770 308.8849 -49230.8945 -27201.5203 309.1755 148.7530 174.5140 310489.9417 -22.4760 -21.7477 PRESSURE: 46939000 -846.626 67.6509 227.145 67.6509 -20.937 -375.658 227.145 -375.658 190.043 GPRESSURE: 46939000 -651.929 71.523 129.979 181.313 -250.761 -512.644 156.481 -485.063 138.937 PRESSAVG: 46939000 -80.473 -76.5403 7.50995 -76.5403 58.2752 -7.40942 7.50995 -7.40942 1.33381 GPRESSAVG: 46939000 -78.9375 -76.2986 7.067 -77.3909 58.1272 -7.62901 9.13167 -6.32607 1.818 TIMING: 46939000 CPU: 37899.7, 0.00841233/step Wall: 37899.7, 0.00841233/step, 7.15282 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46939000 1879.2467 10413.1735 6897.7566 89.4157 -67808.3982 -696.9057 0.0000 0.0000 21544.3937 -27681.3176 304.5017 -49225.7114 -27530.0212 309.1294 -225.8400 -254.5843 310886.2381 -6.9547 -6.3308 LDB: ============= START OF LOAD BALANCING ============== 37902.5 LDB: ============== END OF LOAD BALANCING =============== 37902.5 LDB: =============== DONE WITH MIGRATION ================ 37902.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37902.8 LDB: Largest compute 167 load 0.042783 is 14.3% of average load 0.299755 LDB: Average compute 0.010229 is 3.4% of average load 0.299755 LDB: TIME 37902.8 LOAD: AVG 0.299755 MAX 0.323057 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37902.8 LOAD: AVG 0.299755 MAX 0.323057 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37902.8 LOAD: AVG 0.299755 MAX 0.314867 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37902.8 LDB: =============== DONE WITH MIGRATION ================ 37902.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46939500 173.017 152.078 -99.9521 152.078 123.92 -167.332 -99.9521 -167.332 -93.5862 GPRESSURE: 46939500 2.63839 -20.163 201.98 96.1848 275.464 -95.0037 70.4845 -16.7985 -124.19 PRESSAVG: 46939500 -28.934 33.3222 51.0658 33.3222 48.0818 -24.2248 51.0658 -24.2248 31.6959 GPRESSAVG: 46939500 -31.9095 32.056 52.2545 34.1242 49.2275 -26.881 49.7459 -25.2254 32.191 TIMING: 46939500 CPU: 37903.9, 0.0084392/step Wall: 37903.9, 0.0084392/step, 7.17449 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46939500 1839.4449 10339.1971 6908.3493 84.2407 -67737.2492 -642.7813 0.0000 0.0000 21909.2001 -27299.5984 309.6578 -49208.7985 -27124.8250 309.2832 67.7838 51.3043 309828.7578 16.9479 16.5030 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 182.686 -367.502 156.221 -367.502 171.196 -148.61 156.221 -148.61 865.794 GPRESSURE: 46940000 5.5247 -282.685 -32.5715 -252.546 336.885 -164.319 205.322 -34.4716 912.571 PRESSAVG: 46940000 28.8805 -31.3845 28.9349 -31.3845 8.87336 -0.488164 28.9349 -0.488164 -2.16878 GPRESSAVG: 46940000 28.9345 -28.1755 28.4059 -31.4833 9.49472 -1.52851 32.678 -0.240987 -2.28525 TIMING: 46940000 CPU: 37908.1, 0.00846446/step Wall: 37908.1, 0.00846446/step, 7.19479 hours remaining, 3875.371094 MB of memory 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 1848.3052 10313.4800 6867.7949 78.3451 -67780.8142 -466.1033 0.0000 0.0000 21880.7070 -27258.2853 309.2551 -49138.9923 -27091.9220 310.7744 406.5586 418.3270 312014.1051 11.8617 12.0480 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46940000 PRESSURE: 46940500 79.8649 -46.6958 153.462 -46.6958 345.973 293.218 153.462 293.218 289.741 GPRESSURE: 46940500 167.973 -163.628 69.1412 58.5474 411.099 220.163 76.2984 200.407 165.502 PRESSAVG: 46940500 13.2589 -59.9598 26.2711 -59.9598 98.8592 -38.5177 26.2711 -38.5177 27.6128 GPRESSAVG: 46940500 13.5827 -60.9394 23.5057 -59.8916 99.9539 -36.8444 26.0091 -38.6517 26.3253 TIMING: 46940500 CPU: 37912.4, 0.00847638/step Wall: 37912.4, 0.00847638/step, 7.20374 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46940500 1904.7271 10304.6798 6922.4850 86.5133 -67823.0503 -545.0408 0.0000 0.0000 22099.2149 -27050.4709 312.3434 -49149.6858 -26879.5870 310.3328 238.5263 248.1914 311812.5667 46.5770 46.6206 LDB: ============= START OF LOAD BALANCING ============== 37916 LDB: ============== END OF LOAD BALANCING =============== 37916 LDB: =============== DONE WITH MIGRATION ================ 37916 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37916.4 LDB: Largest compute 3238 load 0.043665 is 14.6% of average load 0.299086 LDB: Average compute 0.010213 is 3.4% of average load 0.299086 LDB: TIME 37916.4 LOAD: AVG 0.299086 MAX 0.322849 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37916.4 LOAD: AVG 0.299086 MAX 0.322849 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37916.4 LOAD: AVG 0.299086 MAX 0.315434 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37916.4 LDB: =============== DONE WITH MIGRATION ================ 37916.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46941000 18.9323 174.846 -301.586 174.846 314.215 -152.15 -301.586 -152.15 195.994 GPRESSURE: 46941000 107.797 283.636 -316.579 186.118 212.995 -115.672 -249.254 -337.649 276.791 PRESSAVG: 46941000 4.12208 -24.1576 -14.6619 -24.1576 -30.6561 -7.03539 -14.6619 -7.03539 1.81052 GPRESSAVG: 46941000 5.47498 -26.3317 -13.0362 -24.8828 -32.9309 -9.43116 -15.9156 -6.68883 3.793 TIMING: 46941000 CPU: 37916.6, 0.0084598/step Wall: 37916.6, 0.0084598/step, 7.18848 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46941000 1846.2665 10390.5735 6864.3642 75.4299 -67631.9200 -676.2596 0.0000 0.0000 21929.9870 -27201.5585 309.9516 -49131.5455 -27038.6461 310.0295 176.3802 199.1941 311113.0964 -8.2412 -7.8877 PRESSURE: 46941500 178.649 90.0648 -88.2688 90.0648 335.279 203.62 -88.2688 203.62 -17.8192 GPRESSURE: 46941500 109.695 98.392 -219.209 306.009 468.733 190.196 33.629 188.249 -85.765 PRESSAVG: 46941500 31.997 -12.5719 37.9235 -12.5719 -27.2911 35.7055 37.9235 35.7055 3.66785 GPRESSAVG: 46941500 31.936 -13.4489 39.0543 -10.6755 -26.2952 37.7181 37.5974 34.5572 3.93334 TIMING: 46941500 CPU: 37920.8, 0.00842026/step Wall: 37920.8, 0.00842026/step, 7.15371 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46941500 1873.6947 10453.3172 6824.6350 84.8580 -67649.3546 -588.8182 0.0000 0.0000 22023.5426 -26978.1253 311.2739 -49001.6679 -26797.6209 310.9813 165.3696 164.2208 311509.2451 2.7913 3.1914 PRESSURE: 46942000 -439.043 211.663 -37.6335 211.663 397.761 -355.048 -37.6335 -355.048 -273.234 GPRESSURE: 46942000 -257.121 137.56 -43.0976 36.9502 161.557 -241.544 41.8657 -574.6 -163.077 PRESSAVG: 46942000 45.4197 -36.288 72.0498 -36.288 -23.5604 42.7873 72.0498 42.7873 0.261125 GPRESSAVG: 46942000 46.9126 -35.932 69.4115 -36.0731 -25.0366 40.8464 72.7247 42.2868 -1.3895 TIMING: 46942000 CPU: 37925, 0.00841652/step Wall: 37925, 0.00841652/step, 7.14937 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46942000 1875.1023 10265.1444 6821.4755 73.3915 -67791.7257 -499.7728 0.0000 0.0000 22036.5688 -27219.8159 311.4580 -49256.3848 -27051.3956 310.7944 -104.8389 -86.2136 313469.9202 7.3735 6.8288 LDB: ============= START OF LOAD BALANCING ============== 37929.5 LDB: ============== END OF LOAD BALANCING =============== 37929.5 LDB: =============== DONE WITH MIGRATION ================ 37929.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37929.8 LDB: Largest compute 98 load 0.044367 is 14.8% of average load 0.299160 LDB: Average compute 0.010240 is 3.4% of average load 0.299160 LDB: TIME 37929.8 LOAD: AVG 0.29916 MAX 0.319249 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37929.8 LOAD: AVG 0.29916 MAX 0.319249 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37929.8 LOAD: AVG 0.29916 MAX 0.315315 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37929.8 LDB: =============== DONE WITH MIGRATION ================ 37929.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46942500 49.0763 281.946 -7.8683 281.946 -149.113 141.44 -7.8683 141.44 -8.85739 GPRESSURE: 46942500 152.623 283.818 45.2025 192.194 -143.357 137.031 96.174 211.107 -92.6203 PRESSAVG: 46942500 60.5119 -19.5843 36.8011 -19.5843 -37.4874 19.0533 36.8011 19.0533 20.0138 GPRESSAVG: 46942500 60.4412 -19.6745 37.4389 -19.7197 -40.0637 18.1385 37.3999 19.6228 20.6058 TIMING: 46942500 CPU: 37929.2, 0.00841009/step Wall: 37929.2, 0.00841009/step, 7.14273 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46942500 1847.5795 10282.5599 6891.9009 81.4848 -67720.1815 -617.0464 0.0000 0.0000 22150.6239 -27083.0788 313.0700 -49233.7027 -26907.8208 310.4398 -36.2982 -27.7847 311679.6282 14.3461 13.6611 PRESSURE: 46943000 866.221 -99.7503 106.334 -99.7503 77.3373 22.1002 106.334 22.1002 654.298 GPRESSURE: 46943000 913.35 -139.472 188.538 -148.461 177.824 4.90984 117.776 -20.0727 521.134 PRESSAVG: 46943000 32.8521 -28.2782 15.2198 -28.2782 -35.8555 23.3074 15.2198 23.3074 3.96342 GPRESSAVG: 46943000 30.8939 -28.7113 15.5015 -26.2269 -36.326 24.152 14.9788 23.0262 5.16827 TIMING: 46943000 CPU: 37933.4, 0.00840187/step Wall: 37933.4, 0.00840187/step, 7.13458 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46943000 1836.2153 10396.3704 6841.4766 90.2029 -67625.5488 -624.9592 0.0000 0.0000 22061.8201 -27024.4227 311.8149 -49086.2428 -26854.5549 312.1980 532.6188 537.4363 311341.2146 0.3200 -0.0879 PRESSURE: 46943500 550.889 -355.003 9.03894 -355.003 795.138 -242.677 9.03894 -242.677 -896.275 GPRESSURE: 46943500 450.36 -202.206 257.318 -242.188 787.821 -81.0049 106.419 -395.579 -749.812 PRESSAVG: 46943500 -33.8216 -22.378 -27.1626 -22.378 12.6354 42.8029 -27.1626 42.8029 26.6265 GPRESSAVG: 46943500 -33.2854 -21.8718 -28.7758 -22.1315 12.5214 42.1691 -27.1924 43.0085 25.9885 TIMING: 46943500 CPU: 37937.6, 0.00846078/step Wall: 37937.6, 0.00846078/step, 7.18343 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46943500 1918.5944 10246.7998 6890.4147 82.1934 -67730.2209 -452.0303 0.0000 0.0000 21946.4904 -27097.7585 310.1848 -49044.2489 -26927.9145 311.1495 149.9175 162.7895 311373.9267 1.8134 1.7415 LDB: ============= START OF LOAD BALANCING ============== 37943 LDB: ============== END OF LOAD BALANCING =============== 37943 LDB: =============== DONE WITH MIGRATION ================ 37943 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37943.3 LDB: Largest compute 2862 load 0.040135 is 13.5% of average load 0.298300 LDB: Average compute 0.010195 is 3.4% of average load 0.298300 LDB: TIME 37943.3 LOAD: AVG 0.2983 MAX 0.326449 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37943.3 LOAD: AVG 0.2983 MAX 0.326449 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37943.3 LOAD: AVG 0.2983 MAX 0.314555 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37943.3 LDB: =============== DONE WITH MIGRATION ================ 37943.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46944000 53.1178 141.531 34.6833 141.531 61.9755 -69.3876 34.6833 -69.3876 490.729 GPRESSURE: 46944000 75.9567 -43.522 185.53 159.043 212.559 60.4515 -244.123 44.3257 433.429 PRESSAVG: 46944000 10.6905 57.3788 -34.2442 57.3788 -27.6434 8.20451 -34.2442 8.20451 11.1869 GPRESSAVG: 46944000 10.4179 56.5991 -32.5939 56.0664 -26.6403 7.17682 -33.2864 8.19202 9.54021 TIMING: 46944000 CPU: 37941.8, 0.00842763/step Wall: 37941.8, 0.00842763/step, 7.15412 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46944000 1846.4407 10278.1679 6862.5452 99.6794 -67758.6703 -493.5240 0.0000 0.0000 21970.0653 -27195.2959 310.5180 -49165.3612 -27033.3784 310.6612 201.9409 240.6483 312503.2123 -1.9220 -2.2274 PRESSURE: 46944500 698.493 -7.33189 -11.9685 -7.33189 377.733 -173.432 -11.9685 -173.432 427.261 GPRESSURE: 46944500 909.807 102.768 -73.0201 180.262 433.015 -184.548 168.663 -59.287 270.712 PRESSAVG: 46944500 28.5188 -9.36795 -56.573 -9.36795 -47.6041 -11.4266 -56.573 -11.4266 2.10043 GPRESSAVG: 46944500 26.7934 -9.2538 -56.8799 -7.06304 -47.545 -8.3264 -56.1566 -13.2467 1.915 TIMING: 46944500 CPU: 37946.1, 0.00843667/step Wall: 37946.1, 0.00843666/step, 7.16062 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46944500 1855.8139 10244.3357 6845.1984 79.5734 -67640.7134 -547.8388 0.0000 0.0000 21872.9536 -27290.6772 309.1455 -49163.6308 -27123.1504 310.4747 501.1624 537.8448 312000.3479 -5.6616 -6.2789 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 243.515 159.42 -205.456 159.42 286.108 -52.2835 -205.456 -52.2835 484.48 GPRESSURE: 46945000 280.874 156.44 -210.607 74.4619 313.099 27.2635 -62.7284 103.545 456.933 PRESSAVG: 46945000 1.52938 -12.3758 23.079 -12.3758 -14.6082 -60.6757 23.079 -60.6757 6.16607 GPRESSAVG: 46945000 0.142888 -12.3158 25.2688 -12.6643 -13.7173 -61.7489 23.0503 -61.6839 5.91204 TIMING: 46945000 CPU: 37950.3, 0.00844925/step Wall: 37950.3, 0.00844925/step, 7.17013 hours remaining, 3875.371094 MB of memory 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 1919.2712 10343.5671 6834.1057 91.2007 -68049.4085 -504.9868 0.0000 0.0000 22111.2634 -27254.9872 312.5137 -49366.2507 -27082.0385 310.6182 338.0346 350.3021 311418.1273 -2.3043 -2.5541 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46945000 PRESSURE: 46945500 780.726 349.097 -284.974 349.097 64.188 -107.501 -284.974 -107.501 -616.004 GPRESSURE: 46945500 829.002 253.049 -295.067 389.265 152.002 -100.623 -295.61 -210.059 -667.885 PRESSAVG: 46945500 35.0937 61.237 -7.51299 61.237 23.337 -34.8494 -7.51299 -34.8494 -7.0109 GPRESSAVG: 46945500 32.5371 60.3233 -8.00173 60.118 25.5109 -33.6581 -9.01257 -34.322 -7.76682 TIMING: 46945500 CPU: 37954.5, 0.00847126/step Wall: 37954.5, 0.00847127/step, 7.18763 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46945500 1839.3206 10294.7168 6859.1025 99.1655 -67891.7302 -720.5823 0.0000 0.0000 22010.3883 -27509.6188 311.0880 -49520.0071 -27329.3031 309.9338 76.3031 104.3731 310685.4524 17.1399 16.7604 LDB: ============= START OF LOAD BALANCING ============== 37956.5 LDB: ============== END OF LOAD BALANCING =============== 37956.5 LDB: =============== DONE WITH MIGRATION ================ 37956.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37956.8 LDB: Largest compute 3192 load 0.040864 is 13.6% of average load 0.300689 LDB: Average compute 0.010268 is 3.4% of average load 0.300689 LDB: TIME 37956.8 LOAD: AVG 0.300689 MAX 0.322713 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37956.8 LOAD: AVG 0.300689 MAX 0.322713 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37956.8 LOAD: AVG 0.300689 MAX 0.316773 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37956.8 LDB: =============== DONE WITH MIGRATION ================ 37956.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46946000 -347.609 343.5 -210.166 343.5 467.127 17.3319 -210.166 17.3319 -395.625 GPRESSURE: 46946000 -213.086 232.247 -103.392 233.187 358.384 24.3424 -96.631 3.05001 -372.838 PRESSAVG: 46946000 38.0524 68.5011 -92.0128 68.5011 13.9218 -47.5913 -92.0128 -47.5913 -4.71012 GPRESSAVG: 46946000 37.5358 70.9367 -93.05 68.745 13.0941 -47.3389 -89.1889 -47.0919 -4.00939 TIMING: 46946000 CPU: 37958.7, 0.00841467/step Wall: 37958.7, 0.00841467/step, 7.13845 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46946000 1848.2475 10429.6064 6816.1877 72.7377 -67821.3011 -697.2581 0.0000 0.0000 22199.4152 -27152.3646 313.7596 -49351.7798 -26979.3229 310.1105 -92.0356 -75.8466 310785.6306 15.7547 15.5402 PRESSURE: 46946500 487.695 -32.4587 -294.485 -32.4587 218.307 49.1313 -294.485 49.1313 18.8746 GPRESSURE: 46946500 428.746 -8.08952 -238.585 35.2269 429.265 94.4982 -215.863 3.90177 -77.7675 PRESSAVG: 46946500 20.6905 89.7934 -84.5621 89.7934 29.3733 -53.0527 -84.5621 -53.0527 -7.65806 GPRESSAVG: 46946500 19.4883 89.1886 -81.5761 90.2419 31.1127 -53.3505 -85.1369 -52.9188 -6.59379 TIMING: 46946500 CPU: 37962.9, 0.00841766/step Wall: 37962.9, 0.00841766/step, 7.13981 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46946500 1841.3167 10352.4980 6852.7166 90.7623 -67914.5140 -598.2462 0.0000 0.0000 22021.5594 -27353.9072 311.2458 -49375.4665 -27176.1850 310.2413 241.6256 260.0810 310472.8403 14.1353 14.6691 PRESSURE: 46947000 235.639 -167.452 29.7828 -167.452 -425.19 -239.833 29.7828 -239.833 185.045 GPRESSURE: 46947000 319.652 -182.661 -157.062 -93.3311 -323.046 -250.948 152.587 -340.237 83.7287 PRESSAVG: 46947000 -104.429 117.345 -71.0917 117.345 60.5133 -15.1002 -71.0917 -15.1002 8.37595 GPRESSAVG: 46947000 -102.997 117.3 -73.3542 116.45 58.3583 -16.6421 -70.7501 -15.0341 7.92476 TIMING: 46947000 CPU: 37967.2, 0.00841696/step Wall: 37967.2, 0.00841695/step, 7.13804 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46947000 1919.3707 10276.5003 6806.4959 82.2416 -67729.3329 -637.7268 0.0000 0.0000 21987.0580 -27295.3931 310.7582 -49282.4511 -27120.5997 310.6029 -1.5020 26.7781 309869.1703 -11.8465 -12.2378 LDB: ============= START OF LOAD BALANCING ============== 37970 LDB: ============== END OF LOAD BALANCING =============== 37970 LDB: =============== DONE WITH MIGRATION ================ 37970 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37970.3 LDB: Largest compute 1150 load 0.041121 is 13.7% of average load 0.300498 LDB: Average compute 0.010268 is 3.4% of average load 0.300498 LDB: TIME 37970.3 LOAD: AVG 0.300498 MAX 0.327892 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37970.3 LOAD: AVG 0.300498 MAX 0.327892 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37970.3 LOAD: AVG 0.300498 MAX 0.31673 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37970.3 LDB: =============== DONE WITH MIGRATION ================ 37970.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46947500 274.383 -97.379 -402.822 -97.379 77.2395 46.5823 -402.822 46.5823 -133.985 GPRESSURE: 46947500 449.337 96.3232 -228.551 -84.6768 -44.4549 170.947 -372.22 -118.69 -95.426 PRESSAVG: 46947500 -15.0253 65.9538 24.6084 65.9538 9.42325 -31.0713 24.6084 -31.0713 -16.605 GPRESSAVG: 46947500 -14.9027 67.0512 25.5159 66.1869 10.4006 -30.744 24.9383 -30.7137 -17.7977 TIMING: 46947500 CPU: 37971.4, 0.00848359/step Wall: 37971.4, 0.00848359/step, 7.19338 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46947500 1835.5371 10206.8712 6831.8232 72.7690 -67705.7253 -699.9594 0.0000 0.0000 21943.2298 -27515.4542 310.1388 -49458.6841 -27346.2334 309.1677 72.5459 103.1521 309679.4152 -7.4024 -7.4333 PRESSURE: 46948000 467.864 -325.103 -193.303 -325.103 473.785 -516.988 -193.303 -516.988 -15.3719 GPRESSURE: 46948000 515.526 -297.789 -281.035 -258.354 388.725 -334.622 -407.245 -320.761 56.5884 PRESSAVG: 46948000 -71.863 29.1087 1.4046 29.1087 10.7345 -14.5908 1.4046 -14.5908 15.0374 GPRESSAVG: 46948000 -71.2942 29.2717 0.86878 31.8328 13.3238 -13.4116 2.84545 -14.5697 14.7889 TIMING: 46948000 CPU: 37975.6, 0.00840215/step Wall: 37975.6, 0.00840214/step, 7.12315 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46948000 1851.6639 10331.6813 6864.1727 86.1580 -67975.3684 -532.4244 0.0000 0.0000 21970.3593 -27403.7576 310.5222 -49374.1169 -27233.4240 309.7616 308.7589 320.2797 309895.2090 -15.3637 -14.3938 PRESSURE: 46948500 -114.157 87.5485 371.797 87.5485 -590.581 -42.9429 371.797 -42.9429 215.935 GPRESSURE: 46948500 -134.367 192.89 226.227 49.4157 -486.648 7.2783 291.025 52.5443 208.314 PRESSAVG: 46948500 -13.7115 61.4566 -43.4834 61.4566 -20.9769 -33.6554 -43.4834 -33.6554 -0.134484 GPRESSAVG: 46948500 -13.0598 62.5795 -43.4937 60.8426 -22.2276 -33.1338 -44.4434 -31.5246 1.07269 TIMING: 46948500 CPU: 37979.8, 0.00839572/step Wall: 37979.8, 0.00839573/step, 7.11654 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46948500 1904.9015 10371.8487 6867.6968 71.3202 -67404.8071 -853.2807 0.0000 0.0000 21971.8862 -27070.4343 310.5438 -49042.3205 -26892.6130 310.3419 -162.9346 -137.5671 312023.7124 -11.6076 -11.4049 LDB: ============= START OF LOAD BALANCING ============== 37983.4 LDB: ============== END OF LOAD BALANCING =============== 37983.4 LDB: =============== DONE WITH MIGRATION ================ 37983.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37983.8 LDB: Largest compute 140 load 0.043293 is 14.4% of average load 0.300047 LDB: Average compute 0.010260 is 3.4% of average load 0.300047 LDB: TIME 37983.8 LOAD: AVG 0.300047 MAX 0.331608 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37983.8 LOAD: AVG 0.300047 MAX 0.331608 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37983.8 LOAD: AVG 0.300047 MAX 0.316164 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37983.8 LDB: =============== DONE WITH MIGRATION ================ 37983.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46949000 620.237 468.745 32.5813 468.745 384.826 241.338 32.5813 241.338 56.8304 GPRESSURE: 46949000 674.054 379.891 37.3475 391.411 428.931 156.969 -57.6929 77.3832 16.4907 PRESSAVG: 46949000 -24.2385 27.7623 -16.5882 27.7623 -4.83864 -34.8668 -16.5882 -34.8668 18.5679 GPRESSAVG: 46949000 -23.0461 28.5741 -16.7692 29.4299 -4.03753 -33.6481 -18.3031 -37.7035 19.1115 TIMING: 46949000 CPU: 37984, 0.00845053/step Wall: 37984, 0.00845053/step, 7.16182 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46949000 1892.4318 10369.5658 6860.3048 80.7569 -67621.1127 -683.7690 0.0000 0.0000 21901.3474 -27200.4749 309.5468 -49101.8224 -27038.6455 311.0931 353.9646 373.1585 310165.4800 -3.5031 -2.6574 PRESSURE: 46949500 -108.661 -238.179 -19.4315 -238.179 -138.504 191.065 -19.4315 191.065 451.018 GPRESSURE: 46949500 -29.1327 -75.4433 47.4049 -160.036 -30.4778 309.019 -148.939 149.767 334.004 PRESSAVG: 46949500 -67.9938 11.6846 25.531 11.6846 5.28833 -9.2258 25.531 -9.2258 -34.0704 GPRESSAVG: 46949500 -66.8811 11.421 25.4172 10.6823 5.63966 -7.89763 25.2456 -7.62045 -34.0824 TIMING: 46949500 CPU: 37988.2, 0.00845509/step Wall: 37988.2, 0.00845509/step, 7.16452 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46949500 1832.2677 10417.7714 6882.2688 74.5501 -67569.6111 -792.0415 0.0000 0.0000 21855.9239 -27298.8706 308.9048 -49154.7945 -27137.1550 310.5480 67.9510 91.4644 310685.6904 -32.2586 -31.7746 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 -602.429 337.724 -48.2175 337.724 -41.3585 160.05 -48.2175 160.05 -634.658 GPRESSURE: 46950000 -402.726 239.679 -27.8269 289.451 -152.119 183.446 -71.814 354.818 -704.331 PRESSAVG: 46950000 -80.8173 -48.3536 -23.0473 -48.3536 57.264 -21.8942 -23.0473 -21.8942 -25.093 GPRESSAVG: 46950000 -79.5267 -48.3245 -22.8542 -48.0414 57.8815 -21.2422 -22.5411 -20.5458 -25.6834 TIMING: 46950000 CPU: 37992.5, 0.00849731/step Wall: 37992.5, 0.00849731/step, 7.19911 hours remaining, 3875.371094 MB of memory 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 1885.0975 10407.0688 6870.4019 88.0863 -67622.2464 -797.8332 0.0000 0.0000 21947.5217 -27221.9033 310.1994 -49169.4250 -27051.8730 310.1288 -426.1486 -419.7252 310389.2644 -16.2154 -15.7762 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46950000 LDB: ============= START OF LOAD BALANCING ============== 37997 LDB: ============== END OF LOAD BALANCING =============== 37997 LDB: =============== DONE WITH MIGRATION ================ 37997 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37997.3 LDB: Largest compute 140 load 0.042266 is 14.1% of average load 0.298751 LDB: Average compute 0.010212 is 3.4% of average load 0.298751 LDB: TIME 37997.4 LOAD: AVG 0.298751 MAX 0.326039 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 37997.4 LOAD: AVG 0.298751 MAX 0.326039 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 37997.4 LOAD: AVG 0.298751 MAX 0.314623 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 37997.4 LDB: =============== DONE WITH MIGRATION ================ 37997.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46950500 -206.952 61.5455 46.5662 61.5455 361.091 372.426 46.5662 372.426 -181.645 GPRESSURE: 46950500 -84.9478 259.678 10.775 64.9612 308.186 508.332 32.332 285.815 -281.181 PRESSAVG: 46950500 -72.7686 40.1977 -17.4772 40.1977 27.331 -37.6386 -17.4772 -37.6386 21.8305 GPRESSAVG: 46950500 -73.8759 41.6737 -14.7914 39.0888 25.4225 -35.7225 -16.5519 -35.8661 21.2879 TIMING: 46950500 CPU: 37996.7, 0.00849296/step Wall: 37996.7, 0.00849296/step, 7.19425 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46950500 1945.1282 10413.0289 6936.9819 68.0671 -67762.2836 -707.8085 0.0000 0.0000 22105.8410 -27001.0450 312.4371 -49106.8860 -26836.9470 310.6540 -9.1687 -19.3144 310893.7962 -7.8691 -9.0552 PRESSURE: 46951000 -121.718 -99.4606 -75.8618 -99.4606 -152.308 -539.15 -75.8618 -539.15 163.972 GPRESSURE: 46951000 -87.9225 41.0077 -33.3473 -191.305 -108.069 -658.398 -218.681 -337.551 78.5042 PRESSAVG: 46951000 -81.4699 30.9802 -14.4022 30.9802 46.5313 -17.1394 -14.4022 -17.1394 11.2671 GPRESSAVG: 46951000 -81.8699 30.0136 -12.8483 27.6688 46.9255 -18.8472 -14.9525 -15.4947 10.0869 TIMING: 46951000 CPU: 38001, 0.0084609/step Wall: 38001, 0.0084609/step, 7.16591 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46951000 1928.1505 10518.8295 6896.6856 85.1658 -67741.8132 -722.4590 0.0000 0.0000 21889.4493 -27145.9914 309.3786 -49035.4407 -26971.3513 311.8916 -36.6846 -39.1624 309763.3758 -7.8905 -8.2858 PRESSURE: 46951500 -278.063 449.723 193.963 449.723 152.542 311.372 193.963 311.372 54.2298 GPRESSURE: 46951500 -163.342 458.668 7.74869 409.123 175.241 288.13 39.4924 192.551 -59.6698 PRESSAVG: 46951500 -45.653 50.6925 17.5186 50.6925 93.7267 -18.6665 17.5186 -18.6665 -25.3191 GPRESSAVG: 46951500 -45.8512 48.7661 17.5722 51.7698 94.4259 -15.0938 18.1422 -20.9752 -26.7392 TIMING: 46951500 CPU: 38005.2, 0.00842772/step Wall: 38005.2, 0.00842772/step, 7.13664 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46951500 1915.6035 10525.4243 6894.8007 83.7632 -67921.3343 -514.2071 0.0000 0.0000 21881.4899 -27134.4598 309.2661 -49015.9497 -26960.9221 311.3452 -23.7638 -15.9235 310541.0050 7.5849 7.2785 LDB: ============= START OF LOAD BALANCING ============== 38010.5 LDB: ============== END OF LOAD BALANCING =============== 38010.5 LDB: =============== DONE WITH MIGRATION ================ 38010.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38010.9 LDB: Largest compute 2961 load 0.041996 is 14.0% of average load 0.300586 LDB: Average compute 0.010283 is 3.4% of average load 0.300586 LDB: TIME 38010.9 LOAD: AVG 0.300586 MAX 0.325379 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38010.9 LOAD: AVG 0.300586 MAX 0.325379 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38010.9 LOAD: AVG 0.300586 MAX 0.316929 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38010.9 LDB: =============== DONE WITH MIGRATION ================ 38010.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46952000 -716.455 175.84 152.2 175.84 -383.563 -714.172 152.2 -714.172 128.599 GPRESSURE: 46952000 -654.136 76.0618 -40.0802 68.1898 -352.483 -626.01 191.306 -314.857 95.3725 PRESSAVG: 46952000 -13.0867 44.2667 -52.5279 44.2667 82.9603 -39.1433 -52.5279 -39.1433 -38.5478 GPRESSAVG: 46952000 -11.5444 43.6579 -51.5255 46.2131 82.2468 -38.5931 -50.0688 -38.755 -36.9618 TIMING: 46952000 CPU: 38009.4, 0.00845892/step Wall: 38009.4, 0.00845892/step, 7.16189 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46952000 1847.3081 10301.1320 6887.3924 77.1987 -67785.8574 -755.7384 0.0000 0.0000 21877.7190 -27550.8457 309.2129 -49428.5646 -27373.2700 309.4915 -323.8065 -303.7485 309352.4174 10.4419 11.2469 PRESSURE: 46952500 264.577 -290.815 130.078 -290.815 -424.413 147.726 130.078 147.726 -65.4754 GPRESSURE: 46952500 298.323 -269.283 -51.7459 -25.2132 -351.803 115.232 178.935 88.8563 -42.4577 PRESSAVG: 46952500 15.8147 -3.79517 -5.32253 -3.79517 1.59882 -4.4407 -5.32253 -4.4407 -9.4448 GPRESSAVG: 46952500 14.8557 -0.9268 -3.95628 -3.02826 1.38554 -2.29275 -6.73738 -3.19379 -9.17504 TIMING: 46952500 CPU: 38013.6, 0.00844332/step Wall: 38013.6, 0.00844332/step, 7.1475 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46952500 1878.3728 10291.2153 6906.5892 80.4006 -67772.1912 -633.6208 0.0000 0.0000 21914.0750 -27335.1593 309.7267 -49249.2342 -27161.8043 308.7342 -75.1040 -31.9791 310969.4714 2.6562 2.3554 PRESSURE: 46953000 -179.495 -294.268 204.305 -294.268 152.225 -323.262 204.305 -323.262 -257.398 GPRESSURE: 46953000 48.9263 -119.689 93.8465 -297.876 -0.679505 -334.087 35.4854 -85.8099 -304.221 PRESSAVG: 46953000 41.3693 37.096 24.6581 37.096 20.5256 -17.5632 24.6581 -17.5632 11.9076 GPRESSAVG: 46953000 40.8154 35.5846 22.71 37.2582 21.3342 -19.0939 23.9066 -18.3401 12.9299 TIMING: 46953000 CPU: 38017.9, 0.00847832/step Wall: 38017.9, 0.00847832/step, 7.17596 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46953000 1905.1235 10396.0509 6885.7785 85.5249 -67886.3012 -479.9895 0.0000 0.0000 21834.6199 -27259.1930 308.6037 -49093.8129 -27090.0156 310.0361 -94.8894 -85.3249 310631.7422 24.6009 25.0265 PRESSURE: 46953500 264.776 -185.586 111.491 -185.586 290.313 513.268 111.491 513.268 -191.633 GPRESSURE: 46953500 158.024 -106.534 168.349 -130.343 289.537 466.089 -7.72017 588.583 -40.9788 PRESSAVG: 46953500 9.82998 -10.0038 -10.1217 -10.0038 -31.5304 13.204 -10.1217 13.204 4.74435 GPRESSAVG: 46953500 7.58806 -8.96199 -10.724 -9.47724 -29.7971 12.637 -9.00657 12.4147 3.52295 TIMING: 46953500 CPU: 38022.1, 0.00840901/step Wall: 38022.1, 0.00840901/step, 7.11612 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46953500 1865.6368 10362.9296 6879.9586 95.0351 -67927.2067 -525.3664 0.0000 0.0000 21879.4449 -27369.5681 309.2372 -49249.0130 -27193.1226 310.9420 121.1520 135.5273 310967.0823 -5.6520 -6.2287 LDB: ============= START OF LOAD BALANCING ============== 38024.1 LDB: ============== END OF LOAD BALANCING =============== 38024.1 LDB: =============== DONE WITH MIGRATION ================ 38024.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38024.4 LDB: Largest compute 2970 load 0.043736 is 14.6% of average load 0.299660 LDB: Average compute 0.010242 is 3.4% of average load 0.299660 LDB: TIME 38024.4 LOAD: AVG 0.29966 MAX 0.320498 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38024.4 LOAD: AVG 0.29966 MAX 0.320498 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38024.4 LOAD: AVG 0.29966 MAX 0.315813 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38024.4 LDB: =============== DONE WITH MIGRATION ================ 38024.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46954000 -420.229 74.6781 -157.168 74.6781 -340.251 -105.609 -157.168 -105.609 554.842 GPRESSURE: 46954000 -322.199 138.47 -261.861 47.9387 -262.248 -4.02086 -87.8242 -72.7515 440.397 PRESSAVG: 46954000 17.8177 47.8342 -64.4052 47.8342 6.31474 42.9741 -64.4052 42.9741 11.3754 GPRESSAVG: 46954000 18.2554 46.002 -64.6102 48.0462 4.87376 42.9805 -63.6991 45.2843 12.6842 TIMING: 46954000 CPU: 38026.3, 0.00843399/step Wall: 38026.3, 0.00843399/step, 7.13609 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46954000 1887.3451 10358.6581 6877.5937 88.9838 -67628.3169 -596.6776 0.0000 0.0000 21886.5841 -27125.8297 309.3381 -49012.4138 -26950.9228 309.5366 -68.5462 -48.0165 310510.0833 11.8359 11.9378 PRESSURE: 46954500 756.255 -200.365 293.501 -200.365 648.988 23.492 293.501 23.492 189.648 GPRESSURE: 46954500 935.387 -388.996 148.384 -230.819 467.291 98.0076 117.569 -77.2692 286.835 PRESSAVG: 46954500 -5.98262 -26.2022 -10.4133 -26.2022 -32.5607 -15.9708 -10.4133 -15.9708 42.7101 GPRESSAVG: 46954500 -6.29228 -23.4141 -10.254 -28.6352 -31.2942 -17.8557 -10.0397 -15.1928 43.578 TIMING: 46954500 CPU: 38030.5, 0.0083812/step Wall: 38030.5, 0.0083812/step, 7.09027 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46954500 1817.6698 10309.3036 6861.0820 91.1487 -67695.2549 -595.7140 0.0000 0.0000 21999.1979 -27212.5668 310.9298 -49211.7647 -27046.4940 310.9814 531.6306 563.1709 311672.9375 1.3889 1.9972 WRITING COORDINATES TO DCD FILE AT STEP 46955000 WRITING COORDINATES TO RESTART FILE AT STEP 46955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46955000 -487.747 152.457 -316.143 152.457 -213.697 127.094 -316.143 127.094 -199.986 GPRESSURE: 46955000 -650.425 -68.8012 -387.95 315.571 80.5993 -7.9604 -182.872 129.255 -177.965 PRESSAVG: 46955000 43.3104 -7.44764 -44.7904 -7.44764 11.6667 -34.1891 -44.7904 -34.1891 14.1723 GPRESSAVG: 46955000 39.8952 -7.08356 -44.6915 -7.89468 13.5297 -34.7577 -46.7231 -32.8514 13.3058 TIMING: 46955000 CPU: 38034.7, 0.0084661/step Wall: 38034.7, 0.0084661/step, 7.16091 hours remaining, 3875.371094 MB of memory 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 1874.0202 10415.0634 6868.5371 89.6290 -67873.0801 -586.1976 0.0000 0.0000 21751.1368 -27460.8911 307.4238 -49212.0279 -27282.9568 310.1083 -300.4769 -249.2638 310809.8277 23.0498 22.2436 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46955000 LDB: ============= START OF LOAD BALANCING ============== 38037.5 LDB: ============== END OF LOAD BALANCING =============== 38037.5 LDB: =============== DONE WITH MIGRATION ================ 38037.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38037.9 LDB: Largest compute 140 load 0.040989 is 13.7% of average load 0.299812 LDB: Average compute 0.010265 is 3.4% of average load 0.299812 LDB: TIME 38037.9 LOAD: AVG 0.299812 MAX 0.326999 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38037.9 LOAD: AVG 0.299812 MAX 0.326999 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38037.9 LOAD: AVG 0.299812 MAX 0.316049 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38037.9 LDB: =============== DONE WITH MIGRATION ================ 38037.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46955500 403.094 -49.8257 -620.101 -49.8257 -147.932 101.345 -620.101 101.345 52.4148 GPRESSURE: 46955500 452.041 -30.5187 -516.357 -148.838 -57.2025 54.0457 -430.634 157.433 1.38114 PRESSAVG: 46955500 -45.5363 43.4614 -8.72355 43.4614 -18.2757 -70.9645 -8.72355 -70.9645 -0.964452 GPRESSAVG: 46955500 -44.6061 44.2547 -9.21225 43.3888 -20.6201 -70.3434 -10.0098 -73.2308 -1.64533 TIMING: 46955500 CPU: 38038.9, 0.00845196/step Wall: 38038.9, 0.00845196/step, 7.14778 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46955500 1866.4218 10347.7387 6884.2166 90.3717 -68026.4332 -470.6473 0.0000 0.0000 21994.9911 -27313.3405 310.8703 -49308.3316 -27139.1227 309.7133 102.5254 132.0731 310116.9856 -21.5921 -22.2905 PRESSURE: 46956000 -830.273 253.987 510.819 253.987 -799.453 207.228 510.819 207.228 -485.884 GPRESSURE: 46956000 -886.173 44.7424 359.53 239.009 -788.089 180.402 566.262 181.828 -380.195 PRESSAVG: 46956000 2.62766 26.1033 -1.36544 26.1033 57.2412 -63.0414 -1.36544 -63.0414 1.31566 GPRESSAVG: 46956000 0.537199 25.8462 -4.04748 25.6474 56.7721 -62.7963 -1.23201 -63.6451 1.17789 TIMING: 46956000 CPU: 38043.1, 0.00837984/step Wall: 38043.1, 0.00837984/step, 7.08562 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46956000 1905.5196 10447.9748 6834.6536 78.7241 -67734.0323 -742.5919 0.0000 0.0000 22111.4647 -27098.2874 312.5165 -49209.7521 -26936.6007 310.9184 -705.2033 -684.8192 311749.7669 20.3949 19.4957 PRESSURE: 46956500 10.4949 133.696 151.118 133.696 -381.995 -5.35108 151.118 -5.35108 570.288 GPRESSURE: 46956500 110.323 51.3116 153.106 70.1418 -308.715 193.751 72.1398 -79.9269 495.361 PRESSAVG: 46956500 26.8961 -32.268 0.045238 -32.268 4.22841 -14.9178 0.045238 -14.9178 -3.86022 GPRESSAVG: 46956500 26.9991 -32.5598 0.686091 -32.6973 4.39836 -15.5393 1.65527 -15.7792 -3.4178 TIMING: 46956500 CPU: 38047.3, 0.00840755/step Wall: 38047.3, 0.00840755/step, 7.10788 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46956500 1833.4516 10293.4905 6903.0322 78.5651 -67921.6735 -535.8598 0.0000 0.0000 21894.7119 -27454.2820 309.4530 -49348.9939 -27283.5681 309.1132 66.2627 98.9894 311703.3852 9.0881 9.3265 LDB: ============= START OF LOAD BALANCING ============== 38051 LDB: ============== END OF LOAD BALANCING =============== 38051 LDB: =============== DONE WITH MIGRATION ================ 38051 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38051.3 LDB: Largest compute 89 load 0.041666 is 13.9% of average load 0.299929 LDB: Average compute 0.010259 is 3.4% of average load 0.299929 LDB: TIME 38051.3 LOAD: AVG 0.299929 MAX 0.325494 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38051.3 LOAD: AVG 0.299929 MAX 0.325494 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38051.3 LOAD: AVG 0.299929 MAX 0.315548 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38051.3 LDB: =============== DONE WITH MIGRATION ================ 38051.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46957000 242.189 -74.2658 -26.0884 -74.2658 34.8035 63.5605 -26.0884 63.5605 7.59662 GPRESSURE: 46957000 229.616 -72.9177 -173.739 -34.2765 72.0371 91.1699 -64.7004 47.5526 75.1627 PRESSAVG: 46957000 114.546 19.7152 -47.6795 19.7152 -73.4293 4.94196 -47.6795 4.94196 26.1379 GPRESSAVG: 46957000 115.037 20.5442 -48.4943 21.7643 -72.9414 5.86386 -48.2258 4.75623 24.8521 TIMING: 46957000 CPU: 38051.6, 0.00844697/step Wall: 38051.6, 0.00844697/step, 7.14004 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46957000 1860.2911 10314.4732 6838.3570 101.4543 -68002.3079 -467.8860 0.0000 0.0000 22115.7717 -27239.8465 312.5774 -49355.6182 -27064.8122 310.4825 94.8630 125.6052 310473.4435 22.4181 22.3158 PRESSURE: 46957500 -358.365 112.748 -238.392 112.748 -37.7689 -355.746 -238.392 -355.746 -382.635 GPRESSURE: 46957500 -104.708 84.0041 -136.875 -51.3754 -175.957 -417.006 -85.784 -406.932 -364.731 PRESSAVG: 46957500 44.1709 -3.00656 -95.752 -3.00656 -44.3122 -29.6589 -95.752 -29.6589 -3.44034 GPRESSAVG: 46957500 43.5521 -3.17927 -94.0447 -4.9257 -43.0771 -29.4277 -96.7029 -30.367 -3.93893 TIMING: 46957500 CPU: 38055.8, 0.00842253/step Wall: 38055.8, 0.00842253/step, 7.1182 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46957500 1896.4574 10393.4771 6919.3815 90.1669 -67622.8333 -745.3896 0.0000 0.0000 21875.5181 -27193.2218 309.1817 -49068.7399 -27032.2667 310.2577 -259.5896 -215.1320 311850.0599 -1.1939 -1.1546 PRESSURE: 46958000 328.92 -88.3576 693.634 -88.3576 -430.034 188.012 693.634 188.012 66.7565 GPRESSURE: 46958000 232.385 142.399 579.362 -146.445 -278.135 228.782 673.742 271.907 -34.5237 PRESSAVG: 46958000 19.2359 -0.668351 -52.5286 -0.668351 -29.7163 4.71653 -52.5286 4.71653 -17.5471 GPRESSAVG: 46958000 18.2501 -0.565949 -54.2185 -1.58983 -30.5263 6.1445 -53.2085 5.55185 -16.5827 TIMING: 46958000 CPU: 38060, 0.00844318/step Wall: 38060, 0.00844318/step, 7.13449 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46958000 1913.0900 10339.0032 6886.1171 87.8521 -67997.3788 -444.5613 0.0000 0.0000 21996.0222 -27219.8555 310.8849 -49215.8777 -27042.2918 310.3481 -11.4525 -26.7582 311927.7608 -9.3425 -9.6196 LDB: ============= START OF LOAD BALANCING ============== 38064.5 LDB: ============== END OF LOAD BALANCING =============== 38064.5 LDB: =============== DONE WITH MIGRATION ================ 38064.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38064.8 LDB: Largest compute 128 load 0.039972 is 13.3% of average load 0.300220 LDB: Average compute 0.010251 is 3.4% of average load 0.300220 LDB: TIME 38064.8 LOAD: AVG 0.30022 MAX 0.32518 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38064.8 LOAD: AVG 0.30022 MAX 0.32518 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38064.8 LOAD: AVG 0.30022 MAX 0.31633 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38064.8 LDB: =============== DONE WITH MIGRATION ================ 38064.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46958500 373.081 -125.144 -703.153 -125.144 -257.867 -93.3616 -703.153 -93.3616 262.428 GPRESSURE: 46958500 238.482 -178.246 -579.634 -275.933 -109.568 -170.035 -634.668 61.4196 230.975 PRESSAVG: 46958500 21.2993 26.0399 -22.1219 26.0399 -9.62262 -32.9228 -22.1219 -32.9228 0.459471 GPRESSAVG: 46958500 20.4603 26.2502 -21.9454 28.1331 -9.19734 -32.9389 -22.4689 -30.7556 -0.507141 TIMING: 46958500 CPU: 38064.2, 0.00846562/step Wall: 38064.2, 0.00846562/step, 7.15227 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46958500 1900.9194 10209.2365 6864.6400 82.6085 -67734.4876 -514.9345 0.0000 0.0000 21828.8080 -27363.2097 308.5216 -49192.0177 -27183.6123 311.1615 125.8805 119.9628 310349.8231 4.0454 3.5853 PRESSURE: 46959000 -204.233 -171.976 -200.348 -171.976 845.973 142.419 -200.348 142.419 -161.58 GPRESSURE: 46959000 -40.2524 -314.242 -344.975 -119.149 872.189 -134.633 13.7487 179.404 -336.465 PRESSAVG: 46959000 86.2804 -31.7639 -71.777 -31.7639 -25.7257 -1.78497 -71.777 -1.78497 5.61147 GPRESSAVG: 46959000 85.7932 -32.351 -70.6945 -30.0535 -25.9481 -2.27122 -69.5795 0.51135 6.85639 TIMING: 46959000 CPU: 38068.4, 0.00844007/step Wall: 38068.4, 0.00844007/step, 7.12952 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46959000 1885.8103 10271.4914 6858.0860 95.9006 -67914.4544 -560.2878 0.0000 0.0000 21768.4807 -27594.9732 307.6689 -49363.4539 -27425.5456 309.1019 160.0534 165.1574 310158.7372 22.0554 22.2338 PRESSURE: 46959500 203.387 -57.6735 -175.951 -57.6735 -168.717 337.593 -175.951 337.593 22.6657 GPRESSURE: 46959500 96.6188 124.29 -17.4225 -258.622 -54.7542 273.953 -168.247 231.036 109.33 PRESSAVG: 46959500 37.3099 4.8256 -59.6787 4.8256 21.9302 23.4387 -59.6787 23.4387 1.00056 GPRESSAVG: 46959500 37.8464 2.59327 -59.9226 3.72218 23.3355 22.2071 -58.7815 23.0991 0.943706 TIMING: 46959500 CPU: 38072.7, 0.00843215/step Wall: 38072.7, 0.00843215/step, 7.12165 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46959500 1907.8832 10274.2198 6879.9943 70.0949 -67767.8946 -577.6138 0.0000 0.0000 21806.1010 -27407.2151 308.2006 -49213.3162 -27244.3081 309.4734 19.1119 50.3982 310822.7391 20.0802 20.7085 LDB: ============= START OF LOAD BALANCING ============== 38078 LDB: ============== END OF LOAD BALANCING =============== 38078 LDB: =============== DONE WITH MIGRATION ================ 38078 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38078.4 LDB: Largest compute 1480 load 0.040683 is 13.5% of average load 0.301285 LDB: Average compute 0.010286 is 3.4% of average load 0.301285 LDB: TIME 38078.4 LOAD: AVG 0.301285 MAX 0.322679 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38078.4 LOAD: AVG 0.301285 MAX 0.322679 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38078.4 LOAD: AVG 0.301285 MAX 0.317814 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38078.4 LDB: =============== DONE WITH MIGRATION ================ 38078.4 Info: useSync: 1 useProxySync: 0 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 -179.826 102.091 -113.049 102.091 -5.58469 -342.265 -113.049 -342.265 146.076 GPRESSURE: 46960000 -149.429 194.219 0.179948 35.6254 79.443 -431.521 -184.794 -176.403 78.9145 PRESSAVG: 46960000 -1.61783 37.5175 -31.1099 37.5175 22.6927 -1.76071 -31.1099 -1.76071 17.436 GPRESSAVG: 46960000 -1.05611 38.984 -30.68 36.3508 22.1116 -2.97307 -30.274 -2.63529 17.9292 TIMING: 46960000 CPU: 38076.9, 0.00851211/step Wall: 38076.9, 0.00851211/step, 7.188 hours remaining, 3875.371094 MB of memory 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 1866.2742 10288.0651 6856.2295 88.5664 -67891.4708 -499.7107 0.0000 0.0000 21875.2813 -27416.7651 309.1784 -49292.0464 -27235.5401 310.0892 -13.1114 2.9762 310476.5735 12.8369 12.9949 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46960000 PRESSURE: 46960500 263.397 155.693 413.837 155.693 -156.972 -68.2009 413.837 -68.2009 -354.868 GPRESSURE: 46960500 108.57 131.459 293.72 193.159 -134.858 130.871 210.047 -106.816 -193.88 PRESSAVG: 46960500 -23.3029 53.4134 -15.1222 53.4134 -31.8808 -43.5587 -15.1222 -43.5587 4.59301 GPRESSAVG: 46960500 -22.2721 55.1041 -16.7028 53.8055 -31.7982 -44.3894 -11.0588 -44.6659 3.30504 TIMING: 46960500 CPU: 38081.1, 0.00839112/step Wall: 38081.1, 0.00839112/step, 7.08467 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46960500 1897.1839 10450.0913 6834.6133 92.4532 -68090.3330 -487.6038 0.0000 0.0000 21946.6851 -27356.9100 310.1876 -49303.5950 -27182.8771 309.8978 -82.8144 -73.3892 310381.3263 -16.8636 -16.9218 PRESSURE: 46961000 236.942 -65.1845 -227.559 -65.1845 -955.837 -321.613 -227.559 -321.613 253.109 GPRESSURE: 46961000 152.154 102.644 -85.4109 46.8874 -833.894 -382.735 -321.934 -242.866 327.848 PRESSAVG: 46961000 -1.4378 35.052 -50.408 35.052 -55.9263 -70.2106 -50.408 -70.2106 28.3518 GPRESSAVG: 46961000 -2.8906 34.1524 -47.9495 34.6132 -53.9738 -71.2508 -50.7375 -70.9762 28.2584 TIMING: 46961000 CPU: 38085.3, 0.00840927/step Wall: 38085.3, 0.00840927/step, 7.09883 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46961000 1844.9658 10329.0637 6896.1247 74.5034 -67766.6277 -670.3564 0.0000 0.0000 22247.7261 -27044.6005 314.4424 -49292.3266 -26869.1873 311.3388 -155.2617 -117.9641 310818.1553 -9.6708 -9.5353 PRESSURE: 46961500 567.557 131.137 -32.8824 131.137 243.815 -270.032 -32.8824 -270.032 119.948 GPRESSURE: 46961500 549.377 109.208 159.117 -24.1308 128.045 -12.1153 30.8467 -396.597 257.302 PRESSAVG: 46961500 20.8701 85.3977 -39.5178 85.3977 -14.6114 -46.2055 -39.5178 -46.2055 4.21011 GPRESSAVG: 46961500 21.1755 84.7328 -39.9228 84.7414 -13.6721 -46.5639 -40.0721 -44.8954 3.93748 TIMING: 46961500 CPU: 38089.5, 0.00843591/step Wall: 38089.5, 0.00843591/step, 7.12014 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46961500 1908.8848 10364.3217 6875.8903 91.7092 -67931.7731 -457.0444 0.0000 0.0000 21878.9351 -27269.0764 309.2300 -49148.0115 -27109.2655 310.5476 310.4401 311.5748 311248.9529 3.4896 3.8136 LDB: ============= START OF LOAD BALANCING ============== 38091.5 LDB: ============== END OF LOAD BALANCING =============== 38091.5 LDB: =============== DONE WITH MIGRATION ================ 38091.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38091.8 LDB: Largest compute 98 load 0.038533 is 12.9% of average load 0.299258 LDB: Average compute 0.010237 is 3.4% of average load 0.299258 LDB: TIME 38091.8 LOAD: AVG 0.299258 MAX 0.323699 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38091.9 LOAD: AVG 0.299258 MAX 0.323699 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38091.9 LOAD: AVG 0.299258 MAX 0.314937 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38091.9 LDB: =============== DONE WITH MIGRATION ================ 38091.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46962000 112.809 372.195 186.852 372.195 -176.687 158.374 186.852 158.374 -152.101 GPRESSURE: 46962000 100.564 208.351 312.075 479.799 -220.738 231.006 80.8836 -26.2934 -15.3582 PRESSAVG: 46962000 2.29092 42.9184 -40.009 42.9184 53.2241 9.97054 -40.009 9.97054 -25.05 GPRESSAVG: 46962000 1.56405 44.1453 -38.8267 44.0181 53.4609 9.32443 -37.7952 11.3156 -26.4166 TIMING: 46962000 CPU: 38093.7, 0.00841903/step Wall: 38093.7, 0.00841903/step, 7.10472 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46962000 1826.8832 10377.0110 6837.9562 90.7821 -67906.1262 -736.7114 0.0000 0.0000 21958.2221 -27551.9831 310.3507 -49510.2052 -27382.1675 309.8973 -71.9929 -45.1775 309022.3821 10.1550 9.5361 PRESSURE: 46962500 117.314 -240.568 -184.579 -240.568 41.8772 84.0067 -184.579 84.0067 3.76715 GPRESSURE: 46962500 164.268 -199.979 -1.96158 -214.852 90.2065 36.9874 -227.088 77.7643 -58.3729 PRESSAVG: 46962500 8.9126 14.585 -3.02682 14.585 -0.760462 -39.7433 -3.02682 -39.7433 4.92132 GPRESSAVG: 46962500 10.5011 14.5075 -4.59083 14.381 -1.51129 -38.9104 -5.81666 -40.6617 5.75821 TIMING: 46962500 CPU: 38098, 0.0084216/step Wall: 38098, 0.0084216/step, 7.10573 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46962500 1880.2971 10531.9644 6814.0534 78.0369 -67941.3987 -701.1452 0.0000 0.0000 21923.6517 -27414.5403 309.8621 -49338.1920 -27253.4777 310.0428 54.3195 65.3672 310473.7427 4.3578 4.9160 PRESSURE: 46963000 512.915 267.046 -129.723 267.046 -744.475 190.66 -129.723 190.66 263.061 GPRESSURE: 46963000 468.991 410.246 -113.658 224.229 -693.737 127.475 51.5366 99.8263 320.145 PRESSAVG: 46963000 -8.22937 -45.4397 -38.4184 -45.4397 -20.2398 1.39473 -38.4184 1.39473 -19.2979 GPRESSAVG: 46963000 -9.1484 -42.388 -40.2409 -43.6809 -19.9434 -0.133617 -39.2143 0.113678 -19.1039 TIMING: 46963000 CPU: 38102.2, 0.00842053/step Wall: 38102.2, 0.00842053/step, 7.10365 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46963000 1825.5830 10221.0967 6900.8901 91.2225 -67449.2285 -715.0550 0.0000 0.0000 21876.9468 -27248.5445 309.2019 -49125.4913 -27069.5811 311.4379 10.5003 31.7997 311901.5736 -15.9223 -16.0653 LDB: ============= START OF LOAD BALANCING ============== 38105 LDB: ============== END OF LOAD BALANCING =============== 38105 LDB: =============== DONE WITH MIGRATION ================ 38105 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38105.3 LDB: Largest compute 2961 load 0.043533 is 14.6% of average load 0.299060 LDB: Average compute 0.010198 is 3.4% of average load 0.299060 LDB: TIME 38105.3 LOAD: AVG 0.29906 MAX 0.329768 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38105.3 LOAD: AVG 0.29906 MAX 0.329768 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38105.3 LOAD: AVG 0.29906 MAX 0.315448 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38105.3 LDB: =============== DONE WITH MIGRATION ================ 38105.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46963500 377.269 175.917 28.3195 175.917 148.745 12.9748 28.3195 12.9748 -503.239 GPRESSURE: 46963500 208.33 164.653 103.503 239.518 304.949 57.3284 -0.818442 197.334 -489.67 PRESSAVG: 46963500 -71.0512 -16.6827 -44.6142 -16.6827 19.7356 10.3779 -44.6142 10.3779 2.74081 GPRESSAVG: 46963500 -72.4922 -17.9234 -44.2301 -17.345 20.2761 11.5696 -46.9542 11.5878 1.95911 TIMING: 46963500 CPU: 38106.4, 0.00846489/step Wall: 38106.4, 0.00846489/step, 7.1399 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46963500 1868.6235 10374.1554 6875.7986 80.8053 -67602.7909 -684.0299 0.0000 0.0000 21890.1231 -27197.3150 309.3882 -49087.4381 -27023.5022 310.9109 7.5917 7.8694 310480.0334 -16.1916 -16.7523 PRESSURE: 46964000 -144.329 270.748 -248.515 270.748 -443.282 -242.838 -248.515 -242.838 -360.158 GPRESSURE: 46964000 -157.046 349.184 -192.28 97.9855 -385.672 -150.447 -89.327 -207.816 -334.019 PRESSAVG: 46964000 39.7908 -14.1653 -27.8071 -14.1653 -32.6542 39.8071 -27.8071 39.8071 36.7342 GPRESSAVG: 46964000 40.0248 -13.6168 -28.3295 -14.5885 -32.6691 39.4653 -27.186 40.0529 37.3772 TIMING: 46964000 CPU: 38110.6, 0.00842069/step Wall: 38110.6, 0.00842069/step, 7.10145 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46964000 1836.8305 10270.2003 6876.9870 82.0566 -67875.6071 -596.5293 0.0000 0.0000 22103.6184 -27302.4436 312.4056 -49406.0620 -27115.0844 310.2035 -315.9229 -292.2461 310508.8862 14.6236 14.9110 PRESSURE: 46964500 423.009 91.5145 -59.4286 91.5145 -15.7111 -250.738 -59.4286 -250.738 189.777 GPRESSURE: 46964500 478.036 195.388 22.5481 99.6226 -84.0724 -371.958 -62.4275 -360.491 183.769 PRESSAVG: 46964500 22.0433 5.39732 -6.43179 5.39732 -11.2206 1.90923 -6.43179 1.90923 -6.66234 GPRESSAVG: 46964500 21.6994 2.87032 -7.63455 9.6121 -11.3914 2.07677 -6.9382 3.52651 -7.51935 TIMING: 46964500 CPU: 38114.9, 0.00847381/step Wall: 38114.9, 0.0084738/step, 7.14506 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46964500 1891.7107 10251.7334 6854.4668 82.2224 -67900.4433 -567.0107 0.0000 0.0000 21859.8608 -27527.4600 308.9604 -49387.3208 -27353.3815 309.8475 199.0248 192.5774 310895.0502 1.3868 0.9296 LDB: ============= START OF LOAD BALANCING ============== 38118.5 LDB: ============== END OF LOAD BALANCING =============== 38118.5 LDB: =============== DONE WITH MIGRATION ================ 38118.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38118.8 LDB: Largest compute 2961 load 0.044652 is 14.9% of average load 0.299127 LDB: Average compute 0.010224 is 3.4% of average load 0.299127 LDB: TIME 38118.8 LOAD: AVG 0.299127 MAX 0.317955 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38118.9 LOAD: AVG 0.299127 MAX 0.317955 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38118.9 LOAD: AVG 0.299127 MAX 0.314877 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38118.9 LDB: =============== DONE WITH MIGRATION ================ 38118.9 Info: useSync: 1 useProxySync: 0 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 -391.741 426.437 153.669 426.437 -333.769 21.6271 153.669 21.6271 -55.9258 GPRESSURE: 46965000 -330.558 396.304 241.518 54.23 -304.827 3.13094 49.4505 -52.086 -54.1516 PRESSAVG: 46965000 2.3235 -4.57412 3.76809 -4.57412 -36.0321 -2.20643 3.76809 -2.20643 16.0869 GPRESSAVG: 46965000 1.54783 -4.42462 4.356 -6.45324 -34.7164 -1.53171 3.06197 -0.96642 15.3773 TIMING: 46965000 CPU: 38119.1, 0.00849959/step Wall: 38119.1, 0.00849959/step, 7.16563 hours remaining, 3875.371094 MB of memory 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 1813.8481 10361.9117 6827.3396 82.7679 -67846.6697 -695.4741 0.0000 0.0000 22035.1541 -27421.1224 311.4380 -49456.2765 -27250.5887 308.8324 -260.4786 -229.8453 310382.0511 -5.8739 -5.9304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46965000 PRESSURE: 46965500 342.279 178.035 -277.978 178.035 71.7809 -56.1067 -277.978 -56.1067 -433.388 GPRESSURE: 46965500 341.173 254.676 -353.33 100.206 271.619 -64.2678 -154.769 139.463 -547.833 PRESSAVG: 46965500 1.2816 -4.05887 -43.6023 -4.05887 -11.6944 21.3029 -43.6023 21.3029 16.2732 GPRESSAVG: 46965500 1.71991 -1.31418 -46.1612 -5.32607 -14.0036 20.2261 -40.6854 22.0177 16.2984 TIMING: 46965500 CPU: 38123.3, 0.00845114/step Wall: 38123.3, 0.00845114/step, 7.12361 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46965500 1856.3253 10240.8340 6838.4357 76.3889 -67886.5956 -580.2980 0.0000 0.0000 21846.7881 -27608.1216 308.7757 -49454.9097 -27440.6405 307.6511 -6.4426 21.6532 311509.5179 1.9535 1.3383 PRESSURE: 46966000 24.666 543.088 -66.4499 543.088 -87.2396 -122.059 -66.4499 -122.059 483.638 GPRESSURE: 46966000 90.8773 343.841 -195.003 385.387 2.60227 113.19 -28.2139 -64.3638 324.895 PRESSAVG: 46966000 32.9495 -27.089 -28.2232 -27.089 -46.8 27.2585 -28.2232 27.2585 -12.9865 GPRESSAVG: 46966000 32.2418 -30.1562 -28.6816 -25.901 -48.5169 27.1712 -29.7047 27.235 -14.5301 TIMING: 46966000 CPU: 38127.5, 0.00840961/step Wall: 38127.5, 0.00840961/step, 7.08744 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46966000 1925.5552 10283.9422 6857.5663 74.7187 -68176.7259 -422.6274 0.0000 0.0000 21933.4245 -27524.1464 310.0002 -49457.5710 -27358.5519 308.5220 140.3547 139.4581 311026.7401 -8.9456 -10.2684 LDB: ============= START OF LOAD BALANCING ============== 38132 LDB: ============== END OF LOAD BALANCING =============== 38132 LDB: =============== DONE WITH MIGRATION ================ 38132 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38132.4 LDB: Largest compute 1400 load 0.040001 is 13.3% of average load 0.300304 LDB: Average compute 0.010251 is 3.4% of average load 0.300304 LDB: TIME 38132.4 LOAD: AVG 0.300304 MAX 0.32399 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38132.4 LOAD: AVG 0.300304 MAX 0.32399 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38132.4 LOAD: AVG 0.300304 MAX 0.315983 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38132.4 LDB: =============== DONE WITH MIGRATION ================ 38132.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46966500 433.795 235.901 -62.0959 235.901 126.782 -44.8774 -62.0959 -44.8774 -248.767 GPRESSURE: 46966500 496.61 -86.5077 -62.7892 180.715 25.6423 -129.226 -67.1518 78.1704 -181.705 PRESSAVG: 46966500 97.9238 1.81651 -55.0123 1.81651 -53.5119 -20.6538 -55.0123 -20.6538 -12.9353 GPRESSAVG: 46966500 96.7355 3.13578 -55.1683 1.84408 -54.5045 -22.2153 -55.5498 -19.6611 -11.6715 TIMING: 46966500 CPU: 38131.8, 0.00844548/step Wall: 38131.8, 0.00844548/step, 7.11649 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46966500 1891.5244 10388.9624 6821.6581 78.1507 -68115.7623 -505.5809 0.0000 0.0000 22048.6096 -27392.4379 311.6282 -49441.0475 -27218.5020 309.8288 103.9365 113.5159 309511.7236 10.4922 10.1865 PRESSURE: 46967000 -366.923 -225.093 66.4068 -225.093 -514.866 -196.578 66.4068 -196.578 -116.12 GPRESSURE: 46967000 -119.62 -254.874 69.1482 -155.606 -494.278 -432.272 -46.1502 -65.8747 -280.682 PRESSAVG: 46967000 57.9859 -32.8549 -28.8196 -32.8549 -47.7143 7.19073 -28.8196 7.19073 0.202437 GPRESSAVG: 46967000 58.0467 -33.1118 -28.3473 -33.487 -46.3138 10.6966 -27.9876 6.94607 0.904597 TIMING: 46967000 CPU: 38136, 0.00843492/step Wall: 38136, 0.00843492/step, 7.10642 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46967000 1846.2466 10294.8759 6916.2588 97.4542 -67738.8473 -667.2225 0.0000 0.0000 21947.7638 -27303.4705 310.2028 -49251.2344 -27125.3007 310.7428 -332.6364 -298.1932 311174.2097 3.4913 4.2125 PRESSURE: 46967500 224.748 -45.3598 113.054 -45.3598 -387.039 398.172 113.054 398.172 666.478 GPRESSURE: 46967500 212.206 -68.5048 139.831 -110.963 -417.17 210.005 101.784 415.784 734.151 PRESSAVG: 46967500 61.978 -28.0779 -66.527 -28.0779 29.2574 -4.11258 -66.527 -4.11258 8.31385 GPRESSAVG: 46967500 59.7174 -27.9078 -66.5783 -25.6464 28.6599 -4.91004 -67.2931 -4.49491 12.4489 TIMING: 46967500 CPU: 38140.2, 0.00838771/step Wall: 38140.2, 0.00838772/step, 7.06549 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46967500 1863.1728 10359.1047 6871.9858 82.8867 -67874.5242 -495.1529 0.0000 0.0000 21912.4665 -27280.0606 309.7040 -49192.5271 -27114.6455 309.6236 168.0626 176.3958 310672.4771 33.1831 33.6087 LDB: ============= START OF LOAD BALANCING ============== 38145.5 LDB: ============== END OF LOAD BALANCING =============== 38145.5 LDB: =============== DONE WITH MIGRATION ================ 38145.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38145.9 LDB: Largest compute 3258 load 0.039393 is 13.2% of average load 0.299164 LDB: Average compute 0.010208 is 3.4% of average load 0.299164 LDB: TIME 38145.9 LOAD: AVG 0.299164 MAX 0.32278 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38145.9 LOAD: AVG 0.299164 MAX 0.32278 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38145.9 LOAD: AVG 0.299164 MAX 0.315611 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38145.9 LDB: =============== DONE WITH MIGRATION ================ 38145.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46968000 -293.555 -78.0453 -316.081 -78.0453 57.179 -402.947 -316.081 -402.947 703.918 GPRESSURE: 46968000 -226.832 -64.667 -433.11 -98.0173 127.651 -275.903 -90.5929 -409.322 610.983 PRESSAVG: 46968000 -16.5076 -35.4733 -14.1999 -35.4733 2.82811 -34.4417 -14.1999 -34.4417 -40.1826 GPRESSAVG: 46968000 -16.3713 -34.9816 -16.0025 -35.9899 1.42624 -34.0505 -15.2001 -34.9534 -38.2461 TIMING: 46968000 CPU: 38144.4, 0.00848933/step Wall: 38144.4, 0.00848933/step, 7.1499 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46968000 1835.3410 10252.0166 6891.4798 87.9173 -67741.3262 -561.8112 0.0000 0.0000 21888.7504 -27347.6323 309.3688 -49236.3827 -27173.8734 309.5906 155.8472 170.6006 311535.3696 -17.9540 -17.7304 PRESSURE: 46968500 -173.2 -3.94678 -125.749 -3.94678 -248.48 87.1298 -125.749 87.1298 197.078 GPRESSURE: 46968500 -228.725 -17.2935 -201.403 206.304 50.7363 233.12 -228.791 -101.758 22.1005 PRESSAVG: 46968500 -18.3344 -8.07441 -15.8974 -8.07441 12.6105 21.6105 -15.8974 21.6105 -20.8452 GPRESSAVG: 46968500 -18.218 -7.43558 -17.037 -7.57413 13.8193 21.7483 -16.5048 21.8241 -22.21 TIMING: 46968500 CPU: 38148.6, 0.00839154/step Wall: 38148.6, 0.00839154/step, 7.06638 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46968500 1817.1930 10388.0879 6838.1663 90.7276 -67603.5648 -641.2803 0.0000 0.0000 21923.8960 -27186.7742 309.8655 -49110.6702 -27015.3758 309.6755 -74.8673 -51.9626 311388.7178 -8.8564 -8.8696 PRESSURE: 46969000 38.6934 -253.978 336.015 -253.978 -88.6052 399.927 336.015 399.927 66.396 GPRESSURE: 46969000 138.435 -149.667 229.331 -172.869 -63.3676 465.101 407.766 458.389 7.03045 PRESSAVG: 46969000 97.8553 0.326135 -30.8602 0.326135 -28.1603 -64.6687 -30.8602 -64.6687 28.483 GPRESSAVG: 46969000 99.1382 2.31978 -30.6726 -1.31527 -27.6843 -64.6553 -30.1607 -65.8506 28.3901 TIMING: 46969000 CPU: 38152.8, 0.00847791/step Wall: 38152.8, 0.00847791/step, 7.13793 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46969000 1854.0009 10295.0598 6864.1046 84.5559 -67608.6762 -542.6959 0.0000 0.0000 21808.9046 -27244.7462 308.2403 -49053.6508 -27068.0716 310.6144 5.4947 27.3660 311458.7760 32.7260 33.2813 PRESSURE: 46969500 409.696 405.52 -253.384 405.52 403.544 -149.984 -253.384 -149.984 -227.289 GPRESSURE: 46969500 445.31 348.647 -118.745 556.259 421.351 -146.136 -89.5916 -102.464 -263.594 PRESSAVG: 46969500 57.9044 53.0207 -15.5906 53.0207 0.0624967 -29.3261 -15.5906 -29.3261 -10.7766 GPRESSAVG: 46969500 58.0315 52.7432 -16.2477 52.482 0.383427 -27.5284 -15.4571 -28.7069 -9.26813 TIMING: 46969500 CPU: 38157.1, 0.00845543/step Wall: 38157.1, 0.00845543/step, 7.11782 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46969500 1811.7727 10231.2633 6854.9177 82.8449 -67532.5341 -728.9728 0.0000 0.0000 21833.7291 -27446.9791 308.5911 -49280.7083 -27277.6683 309.0771 195.3168 201.0223 311769.7592 15.7301 16.3823 LDB: ============= START OF LOAD BALANCING ============== 38159 LDB: ============== END OF LOAD BALANCING =============== 38159 LDB: =============== DONE WITH MIGRATION ================ 38159 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38159.4 LDB: Largest compute 140 load 0.045946 is 15.4% of average load 0.299275 LDB: Average compute 0.010213 is 3.4% of average load 0.299275 LDB: TIME 38159.4 LOAD: AVG 0.299275 MAX 0.320655 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38159.4 LOAD: AVG 0.299275 MAX 0.320655 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38159.4 LOAD: AVG 0.299275 MAX 0.314573 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38159.4 LDB: =============== DONE WITH MIGRATION ================ 38159.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46970000 WRITING COORDINATES TO RESTART FILE AT STEP 46970000 FINISHED WRITING RESTART COORDINATES PRESSURE: 46970000 -202.356 -365.836 70.1401 -365.836 -315.438 -298.724 70.1401 -298.724 234.837 GPRESSURE: 46970000 -237.473 -249.723 -43.0013 -177.039 -164.527 -98.8324 -45.9654 -300.617 233.431 PRESSAVG: 46970000 -7.42925 36.5912 8.66622 36.5912 -3.24549 -81.0028 8.66622 -81.0028 13.3536 GPRESSAVG: 46970000 -5.60182 36.3822 7.53006 38.0207 -3.0582 -79.9684 7.43224 -82.3206 13.4389 TIMING: 46970000 CPU: 38161.3, 0.00854381/step Wall: 38161.3, 0.00854381/step, 7.19104 hours remaining, 3875.371094 MB of memory 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 1910.3288 10335.2881 6859.9773 77.7672 -67556.2153 -529.1106 0.0000 0.0000 21881.0832 -27020.8813 309.2604 -48901.9645 -26847.1514 310.4135 -94.3189 -56.1897 312935.3115 0.8930 1.5930 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46970000 WRITING VELOCITIES TO RESTART FILE AT STEP 46970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46970500 425.4 55.6234 342.049 55.6234 494.114 -86.8113 342.049 -86.8113 636.627 GPRESSURE: 46970500 495.636 12.2491 393.855 -146.665 358.882 31.5176 266.808 -177.962 649.888 PRESSAVG: 46970500 21.8542 -29.7307 24.7114 -29.7307 -47.3235 -72.4826 24.7114 -72.4826 9.9342 GPRESSAVG: 46970500 21.045 -31.1797 25.1921 -29.7685 -46.0534 -70.8406 24.6776 -73.2167 10.1592 TIMING: 46970500 CPU: 38165.6, 0.00848723/step Wall: 38165.6, 0.00848723/step, 7.14224 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46970500 1820.9894 10354.0554 6862.3150 70.6566 -67682.9949 -451.9655 0.0000 0.0000 21935.4833 -27091.4607 310.0293 -49026.9440 -26915.3398 310.7498 518.7134 501.4689 312476.2220 -5.1783 -4.9497 PRESSURE: 46971000 -476.406 334.455 -39.245 334.455 -197.674 132.054 -39.245 132.054 54.3145 GPRESSURE: 46971000 -370.487 9.04411 24.0938 292.578 -177.45 152.177 21.5225 -37.4429 -39.4372 PRESSAVG: 46971000 51.1483 -15.2527 -28.7779 -15.2527 -39.6949 -14.7206 -28.7779 -14.7206 -9.58243 GPRESSAVG: 46971000 50.9153 -15.3385 -30.2104 -14.37 -40.3897 -12.9583 -28.1598 -14.8972 -9.83586 TIMING: 46971000 CPU: 38169.8, 0.00846295/step Wall: 38169.8, 0.00846295/step, 7.12063 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46971000 1870.1297 10257.4035 6814.5987 66.7259 -67684.3256 -622.0478 0.0000 0.0000 21872.3065 -27425.2090 309.1364 -49297.5156 -27251.6578 310.0170 -206.5887 -195.7914 312077.8622 0.6237 0.2299 LDB: ============= START OF LOAD BALANCING ============== 38172.6 LDB: ============== END OF LOAD BALANCING =============== 38172.6 LDB: =============== DONE WITH MIGRATION ================ 38172.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38173 LDB: Largest compute 1532 load 0.042764 is 14.2% of average load 0.300212 LDB: Average compute 0.010237 is 3.4% of average load 0.300212 LDB: TIME 38173 LOAD: AVG 0.300212 MAX 0.328262 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38173 LOAD: AVG 0.300212 MAX 0.328262 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38173 LOAD: AVG 0.300212 MAX 0.316156 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38173 LDB: =============== DONE WITH MIGRATION ================ 38173 Info: useSync: 1 useProxySync: 0 PRESSURE: 46971500 -375.628 -274.438 -23.9844 -274.438 -255.822 -628.26 -23.9844 -628.26 110.715 GPRESSURE: 46971500 -252.856 -185.958 -189.393 -337.151 -364.926 -685.794 29.7372 -617.849 120.699 PRESSAVG: 46971500 -22.2619 -61.9759 -16.1401 -61.9759 26.5832 -6.95423 -16.1401 -6.95423 -13.5531 GPRESSAVG: 46971500 -24.7326 -61.1872 -16.9399 -61.6124 26.5641 -4.22224 -15.122 -4.78939 -12.8913 TIMING: 46971500 CPU: 38174.1, 0.00848157/step Wall: 38174.1, 0.00848157/step, 7.13512 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46971500 1897.0819 10323.1809 6868.9152 97.7349 -67573.1521 -757.1954 0.0000 0.0000 22173.2082 -26970.2263 313.3892 -49143.4345 -26799.2240 309.7272 -173.5785 -165.6944 311002.1845 -3.0773 -3.6866 PRESSURE: 46972000 300.902 73.8207 212.786 73.8207 -274.951 -86.4214 212.786 -86.4214 -99.0715 GPRESSURE: 46972000 369.969 47.5945 302.627 -97.972 -279.608 -113.067 -194.364 -28.5166 -85.4674 PRESSAVG: 46972000 20.1506 -26.3291 -1.71416 -26.3291 -17.5426 -44.54 -1.71416 -44.54 24.945 GPRESSAVG: 46972000 19.7755 -26.8131 -1.92964 -27.7531 -16.12 -44.0632 -2.45063 -46.4293 23.8725 TIMING: 46972000 CPU: 38178.3, 0.00846409/step Wall: 38178.3, 0.00846409/step, 7.11924 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46972000 1853.6102 10287.2306 6900.5662 83.8176 -67548.4725 -709.3838 0.0000 0.0000 21986.2337 -27146.3980 310.7466 -49132.6317 -26974.1345 311.5550 -24.3734 1.6311 310876.2561 9.1844 9.1760 PRESSURE: 46972500 -61.8876 429.658 -98.5853 429.658 697.704 33.5149 -98.5853 33.5149 -461.703 GPRESSURE: 46972500 107.567 456.148 -26.4958 395.495 612.9 -29.3397 -97.02 52.9466 -462.872 PRESSAVG: 46972500 14.2335 104.98 -66.601 104.98 60.7967 -14.2343 -66.601 -14.2343 0.979369 GPRESSAVG: 46972500 13.7031 104.345 -66.0889 106.128 63.1375 -16.69 -66.6234 -10.309 2.01489 TIMING: 46972500 CPU: 38182.5, 0.00849452/step Wall: 38182.5, 0.00849452/step, 7.14365 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46972500 1873.0361 10344.3909 6876.4711 75.9814 -67766.5248 -587.7403 0.0000 0.0000 21924.1465 -27260.2389 309.8690 -49184.3854 -27085.4337 310.6734 58.0379 85.8649 309314.4919 25.3365 26.2852 LDB: ============= START OF LOAD BALANCING ============== 38186.2 LDB: ============== END OF LOAD BALANCING =============== 38186.2 LDB: =============== DONE WITH MIGRATION ================ 38186.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38186.5 LDB: Largest compute 163 load 0.040514 is 13.4% of average load 0.301967 LDB: Average compute 0.010293 is 3.4% of average load 0.301967 LDB: TIME 38186.6 LOAD: AVG 0.301967 MAX 0.321299 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38186.6 LOAD: AVG 0.301967 MAX 0.321299 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38186.6 LOAD: AVG 0.301967 MAX 0.318527 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38186.6 LDB: =============== DONE WITH MIGRATION ================ 38186.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46973000 -70.4449 205.804 191.699 205.804 -953.731 68.2612 191.699 68.2612 -871.585 GPRESSURE: 46973000 -131.039 48.92 281.241 271.802 -714.991 122.152 205.143 -100.806 -930.512 PRESSAVG: 46973000 65.26 46.3822 -40.8327 46.3822 -41.1254 28.5634 -40.8327 28.5634 -7.45231 GPRESSAVG: 46973000 63.0271 46.3585 -40.1331 46.4054 -39.4391 28.7995 -38.6583 28.6284 -9.04024 TIMING: 46973000 CPU: 38186.8, 0.00849706/step Wall: 38186.8, 0.00849706/step, 7.14461 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46973000 1866.2855 10385.7755 6888.2979 70.5140 -67832.4045 -754.1224 0.0000 0.0000 22038.9284 -27336.7257 311.4913 -49375.6540 -27163.0471 310.0987 -631.9201 -592.1807 311879.0337 5.5608 4.8493 PRESSURE: 46973500 119.656 -200.067 47.3092 -200.067 -3.96283 -120.399 47.3092 -120.399 494.81 GPRESSURE: 46973500 300.716 -221.897 -37.1266 -271.947 44.9772 -284.25 77.2308 -86.105 309.035 PRESSAVG: 46973500 33.9234 16.2739 -63.4828 16.2739 -41.4507 41.097 -63.4828 41.097 3.49285 GPRESSAVG: 46973500 36.6866 16.6529 -61.7492 16.0643 -42.59 40.5833 -64.3942 41.4035 4.12702 TIMING: 46973500 CPU: 38191, 0.00846811/step Wall: 38191, 0.00846811/step, 7.11909 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46973500 1850.3679 10434.0515 6861.1661 87.3928 -67603.2130 -763.1992 0.0000 0.0000 21766.0234 -27367.4105 307.6342 -49133.4339 -27202.3054 310.6775 203.5011 218.2428 311103.7607 -1.3448 -0.5921 PRESSURE: 46974000 -680.568 -118.672 263.472 -118.672 -218.657 170.553 263.472 170.553 -126.152 GPRESSURE: 46974000 -724.724 -101.103 271.071 41.5394 -129.781 131.15 183.043 283.835 -137.979 PRESSAVG: 46974000 32.9233 -16.794 3.01756 -16.794 -19.695 35.7626 3.01756 35.7626 13.3943 GPRESSAVG: 46974000 30.0368 -13.6116 3.23629 -16.3992 -19.5355 33.3546 0.85042 35.396 15.7169 TIMING: 46974000 CPU: 38195.3, 0.00846724/step Wall: 38195.3, 0.00846724/step, 7.11718 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46974000 1858.0315 10415.1849 6820.7042 88.0597 -67857.4141 -610.7642 0.0000 0.0000 21801.4353 -27484.7627 308.1347 -49286.1980 -27309.7818 309.7896 -341.7924 -330.8282 311110.6859 8.8742 8.7394 LDB: ============= START OF LOAD BALANCING ============== 38199.8 LDB: ============== END OF LOAD BALANCING =============== 38199.8 LDB: =============== DONE WITH MIGRATION ================ 38199.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38200.1 LDB: Largest compute 2970 load 0.041639 is 13.9% of average load 0.299190 LDB: Average compute 0.010229 is 3.4% of average load 0.299190 LDB: TIME 38200.1 LOAD: AVG 0.29919 MAX 0.326441 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38200.1 LOAD: AVG 0.29919 MAX 0.326441 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38200.1 LOAD: AVG 0.29919 MAX 0.315309 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38200.1 LDB: =============== DONE WITH MIGRATION ================ 38200.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46974500 -98.6752 -29.6272 -275.355 -29.6272 -872.823 -9.67279 -275.355 -9.67279 243.681 GPRESSURE: 46974500 -51.7362 10.3567 -198.417 -61.2164 -829.358 58.2528 -113.397 -187.069 186.18 PRESSAVG: 46974500 -30.3706 38.259 24.182 38.259 -9.93902 2.70943 24.182 2.70943 3.43489 GPRESSAVG: 46974500 -31.328 36.8385 23.6255 39.3552 -10.8358 4.50541 24.868 1.78038 2.52447 TIMING: 46974500 CPU: 38199.5, 0.00852195/step Wall: 38199.5, 0.00852195/step, 7.16199 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46974500 1867.8310 10308.3685 6886.1391 77.3996 -68024.7530 -598.5800 0.0000 0.0000 21738.1646 -27745.4302 307.2404 -49483.5948 -27579.5254 308.9403 -242.6056 -231.6379 311870.1895 -12.2916 -13.2131 WRITING COORDINATES TO DCD FILE AT STEP 46975000 WRITING COORDINATES TO RESTART FILE AT STEP 46975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46975000 -828.362 18.5125 14.8721 18.5125 87.2041 177.87 14.8721 177.87 -632.107 GPRESSURE: 46975000 -845.416 136.024 118.868 -98.8229 70.1657 224.454 -12.8453 120.652 -546.333 PRESSAVG: 46975000 -38.8664 20.2062 32.2138 20.2062 57.142 -88.2887 32.2138 -88.2887 11.367 GPRESSAVG: 46975000 -38.056 21.6429 30.5235 17.7594 56.3628 -88.8008 32.5172 -88.3407 12.1042 TIMING: 46975000 CPU: 38203.8, 0.00858189/step Wall: 38203.8, 0.00858189/step, 7.21117 hours remaining, 3875.371094 MB of memory 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 1913.7826 10227.2903 6870.6165 81.6809 -68128.4862 -448.6153 0.0000 0.0000 21805.5606 -27678.1706 308.1930 -49483.7312 -27505.5710 307.8008 -457.7547 -440.5278 310875.7746 9.8808 10.1370 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46975000 PRESSURE: 46975500 46.2992 -477.493 69.2828 -477.493 165.845 -42.0076 69.2828 -42.0076 -269.714 GPRESSURE: 46975500 1.23222 -344.597 40.9506 -389.971 281.549 -69.6937 15.0036 -31.7039 -212.375 PRESSAVG: 46975500 26.5215 2.68083 -4.48484 2.68083 -8.31868 -82.3819 -4.48484 -82.3819 -1.1322 GPRESSAVG: 46975500 25.822 2.04192 -4.56113 3.49613 -8.5159 -82.4448 -6.00134 -82.7139 -3.68867 TIMING: 46975500 CPU: 38208, 0.00845925/step Wall: 38208, 0.00845925/step, 7.10695 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46975500 1857.5764 10211.4257 6905.3196 89.6514 -68196.0016 -273.4731 0.0000 0.0000 21859.9441 -27545.5575 308.9616 -49405.5016 -27367.3390 309.5843 -19.1900 23.4685 310772.4101 5.6902 4.5391 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 2961 load 0.041092 is 13.7% of average load 0.299788 LDB: Average compute 0.010223 is 3.4% of average load 0.299788 LDB: TIME 38213.7 LOAD: AVG 0.299788 MAX 0.318439 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38213.7 LOAD: AVG 0.299788 MAX 0.318439 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38213.7 LOAD: AVG 0.299788 MAX 0.316017 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38213.7 LDB: =============== DONE WITH MIGRATION ================ 38213.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46976000 463.597 249.546 -539.677 249.546 -69.4786 -197.451 -539.677 -197.451 59.6693 GPRESSURE: 46976000 493.382 234.992 -362.24 225.375 -45.7267 -256.074 -410.15 -333.541 123.453 PRESSAVG: 46976000 3.6813 22.7479 14.5526 22.7479 69.5688 13.4763 14.5526 13.4763 27.1852 GPRESSAVG: 46976000 4.55925 23.4144 15.5849 23.4562 69.549 12.7204 12.2223 11.3177 27.3754 TIMING: 46976000 CPU: 38212.3, 0.00849846/step Wall: 38212.3, 0.00849846/step, 7.1387 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46976000 1845.5767 10249.6902 6831.2606 77.2317 -67905.9389 -492.0033 0.0000 0.0000 22040.2696 -27353.9135 311.5103 -49394.1831 -27172.9519 310.0420 151.2627 190.3696 311167.1973 33.4784 33.8279 PRESSURE: 46976500 38.4336 71.4822 -235.761 71.4822 -349.588 -113.634 -235.761 -113.634 -534.557 GPRESSURE: 46976500 -17.8176 227.212 -298.628 24.3135 -396.095 -24.0251 -78.5347 -64.4239 -349.345 PRESSAVG: 46976500 19.1867 5.19389 5.3023 5.19389 -38.8481 -26.8755 5.3023 -26.8755 -21.1374 GPRESSAVG: 46976500 19.8792 5.84289 6.89274 6.13055 -39.9498 -28.4595 3.96678 -24.7937 -22.5841 TIMING: 46976500 CPU: 38216.5, 0.00845103/step Wall: 38216.5, 0.00845103/step, 7.09769 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46976500 1868.0185 10206.9033 6836.6448 86.8589 -67945.3865 -552.5531 0.0000 0.0000 21901.1021 -27598.4120 309.5433 -49499.5141 -27425.9211 308.8739 -281.9039 -254.4192 311123.5402 -13.5996 -14.2182 PRESSURE: 46977000 -228.561 262.184 223.332 262.184 -258.24 -95.2974 223.332 -95.2974 107.519 GPRESSURE: 46977000 -18.4727 167.322 66.858 246.707 -302.069 -132.409 193.816 34.7593 -11.867 PRESSAVG: 46977000 -50.4921 -4.2223 6.00251 -4.2223 66.9196 -35.6673 6.00251 -35.6673 -22.8521 GPRESSAVG: 46977000 -49.4557 -3.70876 6.01855 -3.60494 66.7836 -36.0009 8.71544 -37.8835 -23.8471 TIMING: 46977000 CPU: 38220.7, 0.00841848/step Wall: 38220.7, 0.00841848/step, 7.06918 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46977000 1892.2739 10336.9092 6864.5699 88.8790 -67916.0540 -619.9743 0.0000 0.0000 21917.8425 -27435.5538 309.7799 -49353.3963 -27254.7322 309.6130 -126.4272 -110.8028 310241.7742 -2.1416 -2.1731 PRESSURE: 46977500 -354.662 52.5004 274.38 52.5004 -442.531 22.8315 274.38 22.8315 -228.81 GPRESSURE: 46977500 -325.752 -149.972 237.833 135.032 -461.119 66.1785 131.333 -112.174 -197.705 PRESSAVG: 46977500 39.3642 -20.9961 47.5975 -20.9961 -23.2352 -24.2642 47.5975 -24.2642 -17.8333 GPRESSAVG: 46977500 39.0909 -22.6308 50.2611 -21.612 -22.9968 -25.6257 47.3656 -22.1835 -17.535 TIMING: 46977500 CPU: 38224.9, 0.00845521/step Wall: 38224.9, 0.00845521/step, 7.09886 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46977500 1871.5406 10330.4058 6825.4802 75.4620 -67794.9463 -717.5605 0.0000 0.0000 21926.9832 -27482.6350 309.9091 -49409.6182 -27309.6115 309.3978 -342.0010 -328.1920 312004.1566 -0.5681 -0.4803 LDB: ============= START OF LOAD BALANCING ============== 38226.9 LDB: ============== END OF LOAD BALANCING =============== 38226.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 38226.9 LDB: ============= START OF LOAD BALANCING ============== 38227.3 LDB: Largest compute 2970 load 0.042246 is 14.0% of average load 0.300691 LDB: Average compute 0.010227 is 3.4% of average load 0.300691 LDB: TIME 38227.3 LOAD: AVG 0.300691 MAX 0.329493 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38227.3 LOAD: AVG 0.300691 MAX 0.329493 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38227.3 LOAD: AVG 0.300691 MAX 0.317159 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38227.3 LDB: =============== DONE WITH MIGRATION ================ 38227.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46978000 -480.132 242.359 132.244 242.359 602.545 297.102 132.244 297.102 358.475 GPRESSURE: 46978000 -323.576 282.694 -86.0488 227.102 415.66 270.45 271.308 553.421 473.507 PRESSAVG: 46978000 14.758 0.206818 11.3244 0.206818 -29.1481 30.9102 11.3244 30.9102 10.0556 GPRESSAVG: 46978000 16.187 1.65605 9.88289 -0.287105 -31.2292 31.1393 10.6627 30.8608 9.84692 TIMING: 46978000 CPU: 38229.2, 0.00852113/step Wall: 38229.2, 0.00852113/step, 7.15301 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46978000 1908.7102 10191.4107 6872.0283 81.7723 -67876.7464 -461.6917 0.0000 0.0000 21723.0758 -27561.4408 307.0272 -49284.5166 -27400.3873 308.9908 160.2961 188.5303 310409.0373 -1.4448 -1.7318 PRESSURE: 46978500 -125.703 16.3714 -5.85421 16.3714 -417.793 -211.438 -5.85421 -211.438 -456.6 GPRESSURE: 46978500 -81.3677 42.8785 18.1565 -104.249 -447.213 1.96777 -30.9249 -199.177 -412.477 PRESSAVG: 46978500 -12.5753 -30.5564 31.3246 -30.5564 95.111 -36.9699 31.3246 -36.9699 25.248 GPRESSAVG: 46978500 -10.9351 -30.2042 31.5557 -28.9074 96.7378 -37.3224 31.2104 -36.1154 25.5624 TIMING: 46978500 CPU: 38233.4, 0.00847198/step Wall: 38233.4, 0.00847198/step, 7.11058 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46978500 1872.8712 10342.1202 6841.2294 76.3513 -67377.6313 -1019.8002 0.0000 0.0000 21810.2502 -27454.6093 308.2593 -49264.8595 -27284.0238 308.7098 -333.3655 -313.6859 311555.5605 35.9279 37.1217 PRESSURE: 46979000 -282.669 324.799 -208.412 324.799 198.177 -87.6247 -208.412 -87.6247 -262.495 GPRESSURE: 46979000 -83.5457 420.491 -340.416 27.6684 69.6933 91.1597 -153.683 -111.18 -309.076 PRESSAVG: 46979000 -29.9964 -10.1724 -46.5881 -10.1724 -6.75406 -30.8647 -46.5881 -30.8647 -14.7474 GPRESSAVG: 46979000 -30.4985 -9.56063 -46.5872 -9.61512 -6.82773 -30.7365 -47.7136 -32.7301 -15.6638 TIMING: 46979000 CPU: 38237.7, 0.00846751/step Wall: 38237.7, 0.00846751/step, 7.10565 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46979000 1847.1356 10435.7197 6831.2901 84.1639 -67572.5375 -640.3189 0.0000 0.0000 21757.3281 -27257.2189 307.5113 -49014.5470 -27089.9054 308.9152 -115.6624 -107.6429 312154.0228 -17.1660 -17.6634 LDB: ============= START OF LOAD BALANCING ============== 38240.5 LDB: ============== END OF LOAD BALANCING =============== 38240.5 LDB: =============== DONE WITH MIGRATION ================ 38240.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38240.8 LDB: Largest compute 1414 load 0.042808 is 14.3% of average load 0.299333 LDB: Average compute 0.010233 is 3.4% of average load 0.299333 LDB: TIME 38240.8 LOAD: AVG 0.299333 MAX 0.323152 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38240.8 LOAD: AVG 0.299333 MAX 0.323152 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38240.8 LOAD: AVG 0.299333 MAX 0.315434 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38240.8 LDB: =============== DONE WITH MIGRATION ================ 38240.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46979500 -335.55 124.517 66.0539 124.517 -418.731 31.803 66.0539 31.803 303.162 GPRESSURE: 46979500 -430.085 -57.1687 -72.6289 27.8011 -228.265 28.1414 -64.1774 -116.261 200.9 PRESSAVG: 46979500 -77.2347 23.3289 18.2009 23.3289 109.847 -1.44472 18.2009 -1.44472 -10.438 GPRESSAVG: 46979500 -78.5216 24.4719 17.6673 23.7883 110.819 -1.34994 18.3181 -0.45278 -9.68771 TIMING: 46979500 CPU: 38241.9, 0.00849589/step Wall: 38241.9, 0.00849589/step, 7.12829 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46979500 1832.0775 10242.1258 6839.7269 78.8319 -67966.0192 -673.6810 0.0000 0.0000 22089.3072 -27557.6310 312.2034 -49646.9382 -27378.5581 309.1005 -150.3729 -152.4833 310501.4849 7.3915 7.5364 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 -388.698 337.674 413.095 337.674 247.543 -164.918 413.095 -164.918 -364.081 GPRESSURE: 46980000 -233.052 441.069 215.786 237.671 190.759 -11.1384 427.737 -318.094 -344.513 PRESSAVG: 46980000 -18.2893 60.2011 37.3205 60.2011 74.0847 -38.2556 37.3205 -38.2556 -1.31556 GPRESSAVG: 46980000 -18.8135 58.0513 37.4377 61.7034 72.372 -38.7073 38.1821 -39.4759 -0.970472 TIMING: 46980000 CPU: 38246.2, 0.00846871/step Wall: 38246.2, 0.00846871/step, 7.10431 hours remaining, 3875.371094 MB of memory 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 1904.4861 10358.5160 6820.2488 79.6598 -67829.5817 -562.0038 0.0000 0.0000 21707.9805 -27520.6943 306.8138 -49228.6748 -27364.3664 309.4819 -168.4118 -128.9352 311135.1001 18.1599 17.5293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46980000 PRESSURE: 46980500 -107.348 -15.5721 91.6317 -15.5721 -44.9743 139.494 91.6317 139.494 431.54 GPRESSURE: 46980500 -128.284 160.303 10.4783 -65.5737 17.084 154.927 86.9144 125.973 426.325 PRESSAVG: 46980500 -101.134 47.0952 -46.163 47.0952 76.5832 22.6896 -46.163 22.6896 7.01666 GPRESSAVG: 46980500 -99.8488 50.3508 -45.2805 44.543 76.9765 21.5886 -46.4432 25.1022 6.188 TIMING: 46980500 CPU: 38250.4, 0.00849154/step Wall: 38250.4, 0.00849154/step, 7.12228 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46980500 1844.1965 10370.3473 6810.0380 91.0831 -67609.4664 -592.4385 0.0000 0.0000 22021.3513 -27064.8886 311.2429 -49086.2399 -26896.5256 309.6951 93.0726 105.0416 310654.0287 -5.8448 -5.5614 LDB: ============= START OF LOAD BALANCING ============== 38254.1 LDB: ============== END OF LOAD BALANCING =============== 38254.1 LDB: =============== DONE WITH MIGRATION ================ 38254.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38254.4 LDB: Largest compute 1194 load 0.039278 is 13.1% of average load 0.300388 LDB: Average compute 0.010275 is 3.4% of average load 0.300388 LDB: TIME 38254.4 LOAD: AVG 0.300388 MAX 0.328569 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38254.4 LOAD: AVG 0.300388 MAX 0.328569 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38254.4 LOAD: AVG 0.300388 MAX 0.316579 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38254.4 LDB: =============== DONE WITH MIGRATION ================ 38254.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46981000 274.642 251.531 -120.185 251.531 470.591 188.331 -120.185 188.331 745.705 GPRESSURE: 46981000 407.562 204.591 -27.1365 260.367 491.296 95.0089 -178.334 142.161 665.66 PRESSAVG: 46981000 21.3077 13.7082 -4.85257 13.7082 -21.27 34.3235 -4.85257 34.3235 12.1377 GPRESSAVG: 46981000 21.7782 11.1321 -3.68001 14.6006 -21.0514 36.5393 -5.54079 33.675 12.5577 TIMING: 46981000 CPU: 38254.7, 0.00851085/step Wall: 38254.7, 0.00851084/step, 7.13729 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46981000 1861.0512 10383.6015 6840.4156 79.1561 -67599.0010 -539.7362 0.0000 0.0000 22035.6924 -26938.8204 311.4456 -48974.5128 -26765.2733 310.8341 496.9794 521.5059 311882.1011 4.0585 4.4282 PRESSURE: 46981500 79.5351 481.881 133.717 481.881 -4.30705 435.427 133.717 435.427 -181.586 GPRESSURE: 46981500 120.469 535.862 245.649 417.252 33.7264 336.875 336.908 330.508 -187.709 PRESSAVG: 46981500 -20.3607 52.047 -14.475 52.047 25.3333 49.5772 -14.475 49.5772 -0.0314046 GPRESSAVG: 46981500 -21.2025 51.2466 -13.0472 54.374 25.29 49.5437 -12.6608 50.1528 -1.29472 TIMING: 46981500 CPU: 38258.9, 0.00842325/step Wall: 38258.9, 0.00842325/step, 7.06266 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46981500 1856.0037 10359.7494 6908.2451 76.7641 -67782.3913 -545.4723 0.0000 0.0000 22018.4299 -27108.6714 311.2016 -49127.1012 -26944.3132 311.0726 -35.4527 -11.1713 311095.3753 1.6470 0.9309 PRESSURE: 46982000 -311.924 -102.692 -395.571 -102.692 3.13254 214.621 -395.571 214.621 73.1705 GPRESSURE: 46982000 -179.18 -225.799 -445.625 4.9011 -45.1961 293.976 -261.682 242.784 22.469 PRESSAVG: 46982000 78.8222 12.4493 42.2331 12.4493 -56.6445 25.3987 42.2331 25.3987 6.97465 GPRESSAVG: 46982000 77.1184 11.05 43.0881 11.9503 -58.971 26.186 42.9357 25.3132 7.26605 TIMING: 46982000 CPU: 38263.1, 0.00844779/step Wall: 38263.1, 0.00844779/step, 7.08207 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46982000 1845.2543 10327.4102 6868.9414 71.2117 -67859.0441 -522.3595 0.0000 0.0000 22041.4147 -27227.1713 311.5265 -49268.5860 -27052.4579 310.7305 -78.5402 -67.3024 310741.8362 9.7174 8.4711 LDB: ============= START OF LOAD BALANCING ============== 38267.6 LDB: ============== END OF LOAD BALANCING =============== 38267.6 LDB: =============== DONE WITH MIGRATION ================ 38267.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38267.9 LDB: Largest compute 1414 load 0.046394 is 15.5% of average load 0.299803 LDB: Average compute 0.010225 is 3.4% of average load 0.299803 LDB: TIME 38268 LOAD: AVG 0.299803 MAX 0.326471 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38268 LOAD: AVG 0.299803 MAX 0.326471 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38268 LOAD: AVG 0.299803 MAX 0.315764 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38268 LDB: =============== DONE WITH MIGRATION ================ 38268 Info: useSync: 1 useProxySync: 0 PRESSURE: 46982500 298.314 -70.5206 -138.116 -70.5206 -113.362 -290.094 -138.116 -290.094 -647.434 GPRESSURE: 46982500 276.897 -236.254 -27.3016 242.945 19.5652 -308.044 -201.29 194.192 -707.387 PRESSAVG: 46982500 -24.6896 -16.9068 41.3023 -16.9068 -19.3925 -44.0642 41.3023 -44.0642 -33.0284 GPRESSAVG: 46982500 -24.3906 -17.7162 39.4058 -16.0471 -17.7987 -43.6948 43.1322 -43.1765 -31.6226 TIMING: 46982500 CPU: 38267.3, 0.00847706/step Wall: 38267.3, 0.00847705/step, 7.10542 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46982500 1869.3721 10364.0814 6776.2692 79.9198 -67644.6941 -624.9220 0.0000 0.0000 21926.4831 -27253.4904 309.9021 -49179.9735 -27085.7917 310.1168 -154.1608 -136.9750 310513.1530 -25.7035 -24.6040 PRESSURE: 46983000 -278.857 282.786 532.08 282.786 -240.608 -69.9339 532.08 -69.9339 164.617 GPRESSURE: 46983000 -267.979 214.129 718.032 345.563 -261.681 -31.8978 559.488 -148.026 151.261 PRESSAVG: 46983000 11.829 48.5686 78.4505 48.5686 12.4457 -58.7241 78.4505 -58.7241 -20.2008 GPRESSAVG: 46983000 13.4513 48.599 79.223 46.916 10.8115 -57.6117 77.2975 -59.4599 -21.2206 TIMING: 46983000 CPU: 38271.6, 0.00844843/step Wall: 38271.6, 0.00844843/step, 7.08025 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46983000 1897.2946 10363.2882 6783.7307 90.4119 -67828.9133 -440.9369 0.0000 0.0000 21818.7179 -27316.4068 308.3789 -49135.1248 -27151.4732 309.9302 -118.2825 -126.1333 311685.3572 1.3580 1.0141 PRESSURE: 46983500 377.195 150.578 -136.666 150.578 363.876 117.354 -136.666 117.354 -154.399 GPRESSURE: 46983500 464.196 97.345 -208.329 20.8459 237.445 124.592 -131.531 288.116 -8.63798 PRESSAVG: 46983500 -22.3467 -40.7208 -12.5875 -40.7208 -40.4326 16.5155 -12.5875 16.5155 -0.820338 GPRESSAVG: 46983500 -22.3344 -42.238 -14.0195 -39.4241 -39.0733 15.9454 -15.5182 16.6341 0.276911 TIMING: 46983500 CPU: 38275.8, 0.0084584/step Wall: 38275.8, 0.0084584/step, 7.08744 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46983500 1835.2271 10314.4344 6863.4701 80.9620 -67282.8516 -905.4339 0.0000 0.0000 22056.1456 -27038.0462 311.7347 -49094.1919 -26866.7608 310.3153 195.5572 231.0008 310684.6073 -21.1999 -20.3769 LDB: ============= START OF LOAD BALANCING ============== 38281.1 LDB: ============== END OF LOAD BALANCING =============== 38281.1 LDB: =============== DONE WITH MIGRATION ================ 38281.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38281.5 LDB: Largest compute 145 load 0.040951 is 13.7% of average load 0.299729 LDB: Average compute 0.010244 is 3.4% of average load 0.299729 LDB: TIME 38281.5 LOAD: AVG 0.299729 MAX 0.322073 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38281.5 LOAD: AVG 0.299729 MAX 0.322073 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38281.5 LOAD: AVG 0.299729 MAX 0.316066 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38281.5 LDB: =============== DONE WITH MIGRATION ================ 38281.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46984000 52.2163 -264.584 -83.3636 -264.584 103.154 58.8276 -83.3636 58.8276 345.454 GPRESSURE: 46984000 91.6852 26.6141 -122.942 -134.257 201.775 102.325 62.3535 213.267 244.548 PRESSAVG: 46984000 2.84977 -1.30691 -33.8603 -1.30691 -9.95637 -12.9864 -33.8603 -12.9864 9.13376 GPRESSAVG: 46984000 4.2279 0.234724 -34.2634 -3.7435 -10.2718 -13.3829 -33.0515 -13.7203 8.08113 TIMING: 46984000 CPU: 38280, 0.00848254/step Wall: 38280, 0.00848254/step, 7.10648 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46984000 1826.4974 10339.0838 6858.7944 78.1241 -67581.8085 -670.9512 0.0000 0.0000 22089.7169 -27060.5432 312.2092 -49150.2600 -26888.7620 311.6584 166.9412 179.3360 309909.3305 0.6757 0.6791 PRESSURE: 46984500 -114.008 40.798 -198.187 40.798 291.844 40.5051 -198.187 40.5051 17.8533 GPRESSURE: 46984500 -70.2105 -32.9359 -46.3389 -62.5175 292.1 -59.5403 -205.393 6.85857 131.68 PRESSAVG: 46984500 -35.1373 40.0557 -20.4652 40.0557 21.6959 -9.22947 -20.4652 -9.22947 18.4324 GPRESSAVG: 46984500 -35.0277 39.975 -18.7637 40.8133 21.7439 -7.61839 -20.6334 -9.81544 19.0531 TIMING: 46984500 CPU: 38284.3, 0.00849479/step Wall: 38284.3, 0.00849478/step, 7.11556 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46984500 1854.8464 10433.0319 6814.9283 89.9183 -67859.0099 -643.6952 0.0000 0.0000 22075.5900 -27234.3902 312.0095 -49309.9802 -27072.6623 311.4433 65.2296 117.8564 309435.4027 1.6636 1.9231 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 74.7822 375.443 244.123 375.443 -966.426 11.0554 244.123 11.0554 363.374 GPRESSURE: 46985000 124.477 432.941 500.054 396.443 -632.836 -88.4653 111.587 -35.5647 115.87 PRESSAVG: 46985000 -5.52095 34.1395 13.7785 34.1395 -87.0193 35.0803 13.7785 35.0803 0.440568 GPRESSAVG: 46985000 -5.12435 32.0711 13.5199 33.7178 -86.0025 36.0585 14.6261 34.5668 -0.902856 TIMING: 46985000 CPU: 38288.6, 0.00858056/step Wall: 38288.6, 0.00858056/step, 7.18622 hours remaining, 3875.371094 MB of memory 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 1869.0340 10334.8486 6790.3202 82.7941 -67876.5638 -576.0446 0.0000 0.0000 21903.5043 -27472.1072 309.5773 -49375.6115 -27303.3037 309.8791 -176.0898 -130.8296 310787.9059 -30.6999 -30.6766 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46985000 PRESSURE: 46985500 267.406 -174.139 109.715 -174.139 -105.025 -63.0656 109.715 -63.0656 158.53 GPRESSURE: 46985500 252.925 -63.4779 152.314 -10.2945 32.3473 -209.634 183.907 65.3029 39.508 PRESSAVG: 46985500 39.6494 3.40561 34.0085 3.40561 -49.7702 8.62103 34.0085 8.62103 18.0257 GPRESSAVG: 46985500 39.2303 2.84141 35.0339 5.13934 -49.0398 10.3347 35.4366 8.85562 16.3214 TIMING: 46985500 CPU: 38292.8, 0.00846731/step Wall: 38292.8, 0.00846731/step, 7.0902 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46985500 1918.5261 10383.4526 6869.2085 102.4595 -67947.9594 -580.3810 0.0000 0.0000 21801.5200 -27453.1738 308.1359 -49254.6937 -27284.3908 309.5670 106.9705 108.2600 310043.9196 2.6350 2.1706 LDB: ============= START OF LOAD BALANCING ============== 38294.8 LDB: ============== END OF LOAD BALANCING =============== 38294.8 LDB: =============== DONE WITH MIGRATION ================ 38294.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38295.1 LDB: Largest compute 1480 load 0.043953 is 14.7% of average load 0.299895 LDB: Average compute 0.010258 is 3.4% of average load 0.299895 LDB: TIME 38295.1 LOAD: AVG 0.299895 MAX 0.326111 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38295.1 LOAD: AVG 0.299895 MAX 0.326111 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38295.1 LOAD: AVG 0.299895 MAX 0.316142 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38295.1 LDB: =============== DONE WITH MIGRATION ================ 38295.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46986000 -548.066 2.93661 195.616 2.93661 -164.523 45.7791 195.616 45.7791 -189.661 GPRESSURE: 46986000 -421.972 -53.9633 -2.6389 -15.7463 -247.144 148.143 347.726 -94.1008 -182.297 PRESSAVG: 46986000 2.86271 -4.8274 48.9775 -4.8274 21.2522 61.1526 48.9775 61.1526 -8.20852 GPRESSAVG: 46986000 2.54234 -6.22976 49.1459 -5.43072 20.1378 61.0319 48.2365 59.9838 -8.02638 TIMING: 46986000 CPU: 38297.1, 0.00849755/step Wall: 38297.1, 0.00849755/step, 7.11434 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46986000 1866.6782 10336.6714 6795.3977 89.6503 -67654.2681 -742.1607 0.0000 0.0000 21715.2997 -27592.7315 306.9173 -49308.0312 -27424.7701 309.7324 -300.7501 -283.8042 312665.8662 5.3021 4.8846 PRESSURE: 46986500 251.06 223.212 -343.111 223.212 557.016 -544.159 -343.111 -544.159 749.583 GPRESSURE: 46986500 307.063 201.329 -251.783 105.805 571.114 -558.663 -313.164 -338.725 706.018 PRESSAVG: 46986500 17.5297 -28.7931 4.35694 -28.7931 -44.0613 -63.4135 4.35694 -63.4135 -3.14455 GPRESSAVG: 46986500 17.8866 -29.3156 6.09934 -28.4517 -43.99 -64.4687 4.22215 -61.2427 -2.50121 TIMING: 46986500 CPU: 38301.3, 0.00843833/step Wall: 38301.3, 0.00843833/step, 7.06359 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46986500 1861.0142 10350.2785 6811.1603 93.5703 -67675.8040 -564.8038 0.0000 0.0000 21799.6457 -27324.9388 308.1094 -49124.5845 -27158.8247 309.0611 519.2198 528.0647 309765.3099 -9.8921 -9.5349 PRESSURE: 46987000 215.236 146.949 -108.734 146.949 45.0322 -275.421 -108.734 -275.421 487.274 GPRESSURE: 46987000 469.715 222.15 -74.5243 253.469 -227.459 -341.373 -217.06 -200.475 561.498 PRESSAVG: 46987000 22.6419 6.19654 -93.4328 6.19654 -73.0256 -95.2925 -93.4328 -95.2925 22.7121 GPRESSAVG: 46987000 22.6489 6.04174 -92.3384 5.59036 -74.0865 -95.3374 -94.1528 -94.4244 22.3104 TIMING: 46987000 CPU: 38305.5, 0.00847619/step Wall: 38305.5, 0.00847619/step, 7.0941 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46987000 1866.3512 10324.2522 6798.3827 80.1272 -67870.4407 -509.8952 0.0000 0.0000 22176.2799 -27134.9426 313.4326 -49311.2225 -26969.2682 310.0092 249.1805 267.9177 310393.0408 -9.2239 -9.7091 LDB: ============= START OF LOAD BALANCING ============== 38308.3 LDB: ============== END OF LOAD BALANCING =============== 38308.3 LDB: =============== DONE WITH MIGRATION ================ 38308.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38308.7 LDB: Largest compute 1458 load 0.041034 is 13.7% of average load 0.300263 LDB: Average compute 0.010225 is 3.4% of average load 0.300263 LDB: TIME 38308.7 LOAD: AVG 0.300263 MAX 0.331454 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38308.7 LOAD: AVG 0.300263 MAX 0.331454 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38308.7 LOAD: AVG 0.300263 MAX 0.316405 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38308.7 LDB: =============== DONE WITH MIGRATION ================ 38308.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46987500 452.488 -74.6955 -96.2441 -74.6955 81.7035 -87.2279 -96.2441 -87.2279 -269.868 GPRESSURE: 46987500 469.559 -85.156 -55.6323 110.616 -13.8834 11.118 -124.985 -39.407 -192.485 PRESSAVG: 46987500 -2.26338 -35.0305 21.3493 -35.0305 -69.0889 7.0887 21.3493 7.0887 4.25949 GPRESSAVG: 46987500 -1.67618 -36.1536 18.6828 -35.1687 -67.8194 7.958 23.3645 8.73725 4.11092 TIMING: 46987500 CPU: 38309.8, 0.00851553/step Wall: 38309.8, 0.00851553/step, 7.12584 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46987500 1851.8211 10442.2169 6845.8311 95.3425 -67894.2049 -666.3944 0.0000 0.0000 22063.9234 -27261.4642 311.8446 -49325.3876 -27088.6931 311.0974 88.1080 87.7304 309544.6784 -22.3643 -21.7949 PRESSURE: 46988000 -419.751 -98.484 -454.472 -98.484 343.125 289.964 -454.472 289.964 334.796 GPRESSURE: 46988000 -373.887 -158.522 -524.861 -89.3108 427.466 348.766 -151.96 -75.6013 252.156 PRESSAVG: 46988000 -53.5186 -37.8289 -93.3402 -37.8289 25.7702 6.22522 -93.3402 6.22522 -9.72962 GPRESSAVG: 46988000 -53.7969 -39.2868 -92.5675 -36.3843 25.6699 7.017 -92.5722 4.23606 -10.5755 TIMING: 46988000 CPU: 38314, 0.00843596/step Wall: 38314, 0.00843596/step, 7.05809 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46988000 1879.4747 10326.5608 6891.8247 75.4168 -67831.3426 -636.5051 0.0000 0.0000 21847.9261 -27446.6447 308.7918 -49294.5708 -27277.3178 309.8149 86.0568 101.9117 309451.5755 -12.4927 -12.9008 PRESSURE: 46988500 117.143 -145.591 14.7845 -145.591 -63.9998 -108.131 14.7845 -108.131 -394.261 GPRESSURE: 46988500 270.619 -276.196 -121.344 -104.593 -79.094 -273.574 107.138 20.5817 -404.428 PRESSAVG: 46988500 2.06816 -19.6482 10.2457 -19.6482 -6.41463 48.4913 10.2457 48.4913 28.5108 GPRESSAVG: 46988500 1.66515 -17.7958 10.461 -21.9079 -7.179 48.1813 8.10973 48.1938 28.9674 TIMING: 46988500 CPU: 38318.2, 0.00848726/step Wall: 38318.2, 0.00848726/step, 7.09983 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46988500 1847.8005 10357.1939 6875.3585 88.5165 -67498.7245 -791.2740 0.0000 0.0000 21743.6394 -27377.4897 307.3178 -49121.1291 -27216.0175 308.9170 -113.7059 -70.9677 311006.7935 8.0548 7.8178 LDB: ============= START OF LOAD BALANCING ============== 38321.9 LDB: ============== END OF LOAD BALANCING =============== 38321.9 LDB: =============== DONE WITH MIGRATION ================ 38321.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38322.2 LDB: Largest compute 1194 load 0.040550 is 13.5% of average load 0.300020 LDB: Average compute 0.010215 is 3.4% of average load 0.300020 LDB: TIME 38322.2 LOAD: AVG 0.30002 MAX 0.325863 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38322.2 LOAD: AVG 0.30002 MAX 0.325863 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38322.2 LOAD: AVG 0.30002 MAX 0.315661 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38322.2 LDB: =============== DONE WITH MIGRATION ================ 38322.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46989000 30.6251 -269.114 434.009 -269.114 123.713 64.0521 434.009 64.0521 45.4419 GPRESSURE: 46989000 146.53 -246.757 496.823 -77.7906 94.8427 128.775 302.029 -81.0648 -37.0703 PRESSAVG: 46989000 -11.8536 -22.6376 39.0309 -22.6376 50.4516 -24.1802 39.0309 -24.1802 24.904 GPRESSAVG: 46989000 -12.3041 -24.7214 38.2265 -22.6205 48.7387 -25.9467 38.2862 -23.292 25.4003 TIMING: 46989000 CPU: 38322.5, 0.00848359/step Wall: 38322.5, 0.00848359/step, 7.09558 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46989000 1794.0548 10320.1712 6841.9330 73.6708 -67524.3433 -672.0948 0.0000 0.0000 21901.8302 -27264.7781 309.5536 -49166.6083 -27088.3292 309.7756 66.5933 68.1008 310441.0191 21.1673 20.6116 PRESSURE: 46989500 69.3028 -140.209 -105.21 -140.209 -7.52357 -385.317 -105.21 -385.317 372.302 GPRESSURE: 46989500 94.3868 -179.058 -118.586 -333.872 109.322 -245.874 35.198 -299.508 339.634 PRESSAVG: 46989500 -3.1317 -55.9411 3.2698 -55.9411 -40.6054 -56.1638 3.2698 -56.1638 38.5593 GPRESSAVG: 46989500 -2.72227 -55.8409 5.38367 -55.4325 -38.9006 -55.0144 3.25045 -53.98 38.2634 TIMING: 46989500 CPU: 38326.7, 0.00840468/step Wall: 38326.7, 0.00840467/step, 7.02841 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46989500 1878.4289 10387.8294 6872.6087 84.2531 -67493.6361 -630.5035 0.0000 0.0000 21801.7288 -27099.2906 308.1388 -48901.0195 -26932.6890 310.5496 144.6939 181.1142 310403.9942 -1.7260 -1.1198 WRITING COORDINATES TO DCD FILE AT STEP 46990000 WRITING COORDINATES TO RESTART FILE AT STEP 46990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46990000 460.06 -320.013 265.321 -320.013 -168.853 -263.772 265.321 -263.772 -114.217 GPRESSURE: 46990000 383.86 -215.766 320.726 -264.135 -155.953 -309.003 180.362 -200.463 43.0408 PRESSAVG: 46990000 -28.2245 -55.0086 46.6124 -55.0086 -18.1441 -46.2529 46.6124 -46.2529 -19.5779 GPRESSAVG: 46990000 -30.137 -55.007 47.4585 -53.8897 -18.6861 -45.5082 46.3842 -47.7873 -19.5851 TIMING: 46990000 CPU: 38330.9, 0.00854412/step Wall: 38330.9, 0.00854412/step, 7.14384 hours remaining, 3875.371094 MB of memory 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 1898.8930 10305.2372 6878.2053 90.0893 -67769.2508 -700.4805 0.0000 0.0000 21832.3871 -27464.9194 308.5721 -49297.3066 -27284.6312 310.5272 58.9966 90.3159 309562.0380 -21.9822 -22.8028 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46990000 LDB: ============= START OF LOAD BALANCING ============== 38335.5 LDB: ============== END OF LOAD BALANCING =============== 38335.5 LDB: =============== DONE WITH MIGRATION ================ 38335.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38335.8 LDB: Largest compute 1458 load 0.039608 is 13.2% of average load 0.300548 LDB: Average compute 0.010256 is 3.4% of average load 0.300548 LDB: TIME 38335.8 LOAD: AVG 0.300548 MAX 0.321217 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38335.8 LOAD: AVG 0.300548 MAX 0.321217 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38335.8 LOAD: AVG 0.300548 MAX 0.316599 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38335.8 LDB: =============== DONE WITH MIGRATION ================ 38335.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46990500 73.6026 -210.452 -214.391 -210.452 88.128 192.877 -214.391 192.877 142.316 GPRESSURE: 46990500 19.4528 -144.894 -405.328 -204.724 182.636 232.894 -168.281 243.993 249.143 PRESSAVG: 46990500 -1.35943 -28.7925 6.41257 -28.7925 -4.05429 -57.5842 6.41257 -57.5842 -18.888 GPRESSAVG: 46990500 -0.753241 -30.5987 7.01952 -29.2532 -5.13738 -59.6779 7.82483 -57.7268 -18.1703 TIMING: 46990500 CPU: 38335.2, 0.00854687/step Wall: 38335.2, 0.00854687/step, 7.14495 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46990500 1843.5834 10264.2016 6825.4853 90.0560 -67758.4872 -599.0453 0.0000 0.0000 21866.8067 -27467.3995 309.0586 -49334.2062 -27301.7823 308.7260 101.3490 150.4104 309779.6219 -8.1006 -8.0203 PRESSURE: 46991000 91.1218 -64.0634 465.864 -64.0634 -64.7684 -128.102 465.864 -128.102 -388.072 GPRESSURE: 46991000 30.2146 -13.0012 401.788 -170.444 28.2376 -187.35 275.495 -94.0267 -319.035 PRESSAVG: 46991000 9.61398 -44.6373 29.4717 -44.6373 -25.5738 -13.6548 29.4717 -13.6548 14.0335 GPRESSAVG: 46991000 11.0008 -45.2642 26.9332 -44.0611 -26.9679 -13.3688 29.9205 -13.7633 13.0423 TIMING: 46991000 CPU: 38339.4, 0.00839255/step Wall: 38339.4, 0.00839255/step, 7.01477 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46991000 1859.5435 10314.6773 6856.5502 88.0081 -67699.0743 -794.0786 0.0000 0.0000 21937.2430 -27437.1308 310.0541 -49374.3738 -27259.5734 309.2997 -120.5728 -86.8610 310954.8337 -0.6421 -0.9749 PRESSURE: 46991500 -58.0673 29.1059 -401.396 29.1059 -83.3449 239.244 -401.396 239.244 -68.9527 GPRESSURE: 46991500 35.2976 36.1545 -419.981 112.553 -81.4292 317.517 -41.9371 47.6784 -167.07 PRESSAVG: 46991500 -7.0017 -0.846545 16.852 -0.846545 32.9853 39.7564 16.852 39.7564 1.82384 GPRESSAVG: 46991500 -8.50791 0.444672 14.8635 -1.55159 32.8282 40.5852 19.6188 39.5479 -0.0171994 TIMING: 46991500 CPU: 38343.7, 0.00850923/step Wall: 38343.7, 0.00850923/step, 7.11112 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46991500 1897.1157 10366.7932 6805.3823 88.6798 -67415.5394 -817.7912 0.0000 0.0000 22006.4434 -27068.9162 311.0322 -49075.3596 -26901.6911 310.7742 -70.1216 -71.0671 310584.8282 9.2692 8.1010 LDB: ============= START OF LOAD BALANCING ============== 38349 LDB: ============== END OF LOAD BALANCING =============== 38349 LDB: =============== DONE WITH MIGRATION ================ 38349 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38349.4 LDB: Largest compute 1260 load 0.042756 is 14.3% of average load 0.299462 LDB: Average compute 0.010245 is 3.4% of average load 0.299462 LDB: TIME 38349.4 LOAD: AVG 0.299462 MAX 0.322777 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38349.4 LOAD: AVG 0.299462 MAX 0.322777 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38349.4 LOAD: AVG 0.299462 MAX 0.315745 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38349.4 LDB: =============== DONE WITH MIGRATION ================ 38349.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46992000 81.1023 168.582 -81.8246 168.582 -29.1807 -89.7721 -81.8246 -89.7721 -198.435 GPRESSURE: 46992000 72.3383 38.4734 -38.6003 39.4076 46.664 -8.51958 -41.7638 -103.847 -137.517 PRESSAVG: 46992000 9.31542 -31.0457 99.2622 -31.0457 -13.1285 -19.3351 99.2622 -19.3351 23.6623 GPRESSAVG: 46992000 9.66683 -32.1229 102.691 -30.594 -13.654 -18.3207 95.2095 -19.378 22.3436 TIMING: 46992000 CPU: 38347.9, 0.00854877/step Wall: 38347.9, 0.00854877/step, 7.14298 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46992000 1856.5270 10370.2666 6851.0881 74.4121 -67739.3100 -498.3975 0.0000 0.0000 22039.7569 -27045.6569 311.5030 -49085.4138 -26875.9528 311.9183 -48.8377 -6.1714 310345.2747 6.6164 6.1188 PRESSURE: 46992500 -160.341 -211.067 284.186 -211.067 -325.154 -125.116 284.186 -125.116 55.926 GPRESSURE: 46992500 -260.371 -216.417 530.068 -10.7627 -179.112 -177.89 172.859 -307.08 41.5936 PRESSAVG: 46992500 69.2766 -95.1494 -0.324031 -95.1494 -100.812 15.5978 -0.324031 15.5978 -0.341831 GPRESSAVG: 46992500 69.9974 -96.667 -0.164879 -95.0862 -101.997 12.3449 -0.37242 17.3515 2.02282 TIMING: 46992500 CPU: 38352.2, 0.00846622/step Wall: 38352.2, 0.00846622/step, 7.07282 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46992500 1862.1496 10599.2970 6852.6668 90.7096 -67656.6983 -785.0156 0.0000 0.0000 21827.6367 -27209.2542 308.5050 -49036.8909 -27047.9119 311.4015 -143.1897 -132.6297 309932.6200 -10.6259 -9.9921 PRESSURE: 46993000 289.967 99.927 -136.065 99.927 -751.378 -5.70884 -136.065 -5.70884 164.804 GPRESSURE: 46993000 160.097 121.405 -27.9152 -9.16096 -532.418 18.4414 196.78 131.449 219.141 PRESSAVG: 46993000 50.4472 -117.403 34.4318 -117.403 -34.2249 -52.3625 34.4318 -52.3625 -5.09097 GPRESSAVG: 46993000 49.6432 -117.5 35.2432 -118.034 -32.3555 -51.9946 36.9018 -52.5793 -5.11036 TIMING: 46993000 CPU: 38356.4, 0.00854919/step Wall: 38356.4, 0.00854919/step, 7.14095 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46993000 1898.8237 10360.9694 6864.7363 88.1167 -67937.4461 -560.9744 0.0000 0.0000 22169.3406 -27116.4339 313.3345 -49285.7745 -26949.0157 310.7430 -98.8690 -51.0603 309549.8185 3.7105 4.0591 PRESSURE: 46993500 397.151 -162.617 -533.781 -162.617 -206.236 -164.498 -533.781 -164.498 494.351 GPRESSURE: 46993500 477.672 -162.906 -524.73 -68.1915 -179.42 -125.077 -396.674 42.6341 321.614 PRESSAVG: 46993500 72.5004 -11.6723 -81.8377 -11.6723 -52.5702 -20.1976 -81.8377 -20.1976 -2.57343 GPRESSAVG: 46993500 72.0604 -14.1179 -82.123 -8.65458 -51.997 -19.1818 -80.5392 -20.6693 -2.23954 TIMING: 46993500 CPU: 38360.7, 0.00848687/step Wall: 38360.7, 0.00848687/step, 7.08771 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46993500 1893.1967 10308.1597 6817.6247 90.0010 -67725.7850 -620.3850 0.0000 0.0000 21961.3293 -27275.8586 310.3946 -49237.1879 -27110.9270 311.1626 228.4221 206.6221 311821.5957 5.7856 5.9413 LDB: ============= START OF LOAD BALANCING ============== 38362.7 LDB: ============== END OF LOAD BALANCING =============== 38362.7 LDB: =============== DONE WITH MIGRATION ================ 38362.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38363 LDB: Largest compute 145 load 0.042831 is 14.4% of average load 0.298367 LDB: Average compute 0.010209 is 3.4% of average load 0.298367 LDB: TIME 38363 LOAD: AVG 0.298367 MAX 0.322154 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38363 LOAD: AVG 0.298367 MAX 0.322154 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38363 LOAD: AVG 0.298367 MAX 0.314748 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38363 LDB: =============== DONE WITH MIGRATION ================ 38363 Info: useSync: 1 useProxySync: 0 PRESSURE: 46994000 85.5443 481.669 213.302 481.669 105.344 -89.3601 213.302 -89.3601 86.0355 GPRESSURE: 46994000 -18.8609 306.644 132.769 545.302 142.924 -111.354 226.683 65.0947 103.619 PRESSAVG: 46994000 -35.461 -24.8023 31.1748 -24.8023 31.5593 -41.3404 31.1748 -41.3404 -14.6204 GPRESSAVG: 46994000 -36.1097 -23.9024 29.1348 -23.8741 30.5839 -43.1299 32.4025 -38.8968 -13.567 TIMING: 46994000 CPU: 38364.9, 0.00844485/step Wall: 38364.9, 0.00844485/step, 7.05145 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46994000 1837.9909 10440.7259 6738.5103 90.5635 -67601.0585 -752.8456 0.0000 0.0000 22085.8439 -27160.2697 312.1544 -49246.1136 -26991.0963 310.3509 92.3078 75.8938 310626.6986 -6.1740 -6.3642 PRESSURE: 46994500 509.329 79.7363 114.195 79.7363 -772.664 15.5506 114.195 15.5506 230.642 GPRESSURE: 46994500 504.085 117.044 -38.1672 -136.002 -697.596 -132.606 235.598 2.35808 177.538 PRESSAVG: 46994500 15.9409 -17.4543 23.6332 -17.4543 -43.5411 -16.8799 23.6332 -16.8799 -4.24393 GPRESSAVG: 46994500 16.6191 -17.2656 25.7372 -19.1731 -43.5399 -15.5235 22.3073 -18.8853 -4.53561 TIMING: 46994500 CPU: 38369.2, 0.00847826/step Wall: 38369.2, 0.00847826/step, 7.07817 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46994500 1834.8634 10325.5904 6818.4080 81.1174 -67889.2456 -415.4042 0.0000 0.0000 22158.0510 -27086.6196 313.1750 -49244.6706 -26916.3525 311.8264 -10.8976 -5.3242 311173.6132 -10.6147 -10.4855 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 177.747 292.965 10.5181 292.965 -397.706 -26.39 10.5181 -26.39 439.071 GPRESSURE: 46995000 298.577 206.685 -72.6894 145.411 -355.643 169.344 149.236 -148.784 315.736 PRESSAVG: 46995000 41.8499 -11.1216 27.2898 -11.1216 -37.2216 -21.2542 27.2898 -21.2542 9.99735 GPRESSAVG: 46995000 41.5462 -8.8883 29.0509 -10.2557 -38.5269 -20.0492 27.0492 -22.6466 10.7957 TIMING: 46995000 CPU: 38373.4, 0.00851384/step Wall: 38373.4, 0.00851384/step, 7.10669 hours remaining, 3875.371094 MB of memory 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 1846.6181 10256.8344 6837.7073 83.7709 -67680.6729 -453.6628 0.0000 0.0000 22189.4764 -26919.9287 313.6191 -49109.4051 -26736.9703 312.3972 73.0374 86.2236 312156.6463 4.8752 4.6050 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46995000 LDB: ============= START OF LOAD BALANCING ============== 38376.2 LDB: ============== END OF LOAD BALANCING =============== 38376.2 LDB: =============== DONE WITH MIGRATION ================ 38376.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38376.6 LDB: Largest compute 103 load 0.042336 is 14.1% of average load 0.299440 LDB: Average compute 0.010226 is 3.4% of average load 0.299440 LDB: TIME 38376.6 LOAD: AVG 0.29944 MAX 0.319427 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38376.6 LOAD: AVG 0.29944 MAX 0.319427 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38376.6 LOAD: AVG 0.29944 MAX 0.315893 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38376.6 LDB: =============== DONE WITH MIGRATION ================ 38376.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46995500 86.2602 -382.309 72.9777 -382.309 473.998 -159.437 72.9777 -159.437 377.416 GPRESSURE: 46995500 114.865 -252.385 95.4779 -437.331 527.477 -49.9867 82.1758 -45.7816 315.524 PRESSAVG: 46995500 32.3394 12.8515 4.47073 12.8515 -4.48928 -69.0412 4.47073 -69.0412 7.19765 GPRESSAVG: 46995500 34.6711 14.1573 5.66082 11.5425 -5.81607 -72.4074 1.32382 -67.9269 5.01101 TIMING: 46995500 CPU: 38377.7, 0.00849614/step Wall: 38377.7, 0.00849614/step, 7.09074 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46995500 1900.3367 10386.7490 6816.6463 94.0677 -67870.3973 -492.1083 0.0000 0.0000 22064.3428 -27100.3631 311.8505 -49164.7059 -26926.3991 311.6450 312.5581 319.2885 310838.6964 11.6826 11.2887 PRESSURE: 46996000 -852.515 34.156 -79.0254 34.156 -615.527 1.27753 -79.0254 1.27753 -351.83 GPRESSURE: 46996000 -663.156 126.249 -10.6563 -98.809 -695.003 -87.8808 -181.05 118.269 -424.299 PRESSAVG: 46996000 -28.0991 4.63324 -16.8805 4.63324 1.90687 14.3595 -16.8805 14.3595 -18.5671 GPRESSAVG: 46996000 -27.8484 1.73188 -16.4374 5.78976 2.50104 15.8968 -14.9551 16.1224 -18.0209 TIMING: 46996000 CPU: 38381.9, 0.00842116/step Wall: 38381.9, 0.00842116/step, 7.02699 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46996000 1881.6705 10351.0294 6773.9096 82.1023 -67446.8806 -820.2190 0.0000 0.0000 21885.5122 -27292.8756 309.3230 -49178.3877 -27119.3897 310.9486 -606.6241 -594.1527 311143.6301 -14.9198 -14.4561 PRESSURE: 46996500 32.3552 -308.881 28.1765 -308.881 -72.3373 -283.123 28.1765 -283.123 -535.685 GPRESSURE: 46996500 -73.7091 -354.259 67.8916 -284.748 -63.3757 -332.439 86.2547 -43.8167 -400.316 PRESSAVG: 46996500 48.2426 -49.3322 8.40041 -49.3322 -9.43924 -47.8252 8.40041 -47.8252 20.6127 GPRESSAVG: 46996500 48.8586 -50.4232 6.4195 -49.9688 -7.28493 -49.7044 8.27325 -46.3239 19.6854 TIMING: 46996500 CPU: 38386.1, 0.00843097/step Wall: 38386.1, 0.00843097/step, 7.034 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46996500 1826.1022 10422.8273 6840.6609 77.3982 -67961.1658 -428.9974 0.0000 0.0000 22027.4323 -27195.7424 311.3289 -49223.1746 -27018.7244 310.2916 -191.8889 -179.1335 311915.6854 19.8053 20.4197 LDB: ============= START OF LOAD BALANCING ============== 38389.8 LDB: ============== END OF LOAD BALANCING =============== 38389.8 LDB: =============== DONE WITH MIGRATION ================ 38389.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38390.1 LDB: Largest compute 89 load 0.042576 is 14.2% of average load 0.300398 LDB: Average compute 0.010227 is 3.4% of average load 0.300398 LDB: TIME 38390.1 LOAD: AVG 0.300398 MAX 0.321118 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38390.1 LOAD: AVG 0.300398 MAX 0.321118 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38390.1 LOAD: AVG 0.300398 MAX 0.316781 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38390.1 LDB: =============== DONE WITH MIGRATION ================ 38390.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46997000 83.2191 253.465 23.5568 253.465 113.376 -53.9493 23.5568 -53.9493 684.695 GPRESSURE: 46997000 141.397 306.116 36.8413 256.869 203.087 -1.47819 18.8738 -177.893 578.14 PRESSAVG: 46997000 16.5569 -90.6565 28.4136 -90.6565 -78.0649 -31.5745 28.4136 -31.5745 -2.99411 GPRESSAVG: 46997000 14.5419 -88.9786 30.2962 -88.3966 -78.3681 -31.3736 29.3384 -34.7434 -2.07315 TIMING: 46997000 CPU: 38390.3, 0.00847451/step Wall: 38390.3, 0.00847451/step, 7.06916 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46997000 1889.6349 10432.1665 6772.9953 81.0211 -67628.3738 -697.6445 0.0000 0.0000 21735.3468 -27414.8537 307.2006 -49150.2005 -27262.0461 310.3275 293.7635 307.5412 310973.4541 -21.5007 -21.9664 PRESSURE: 46997500 434.835 -62.7073 368.863 -62.7073 540.464 66.82 368.863 66.82 328.054 GPRESSURE: 46997500 427.06 -174.631 298.843 -63.7411 579.239 146.515 91.5045 118.582 277.292 PRESSAVG: 46997500 4.75978 -81.6512 7.23176 -81.6512 21.8602 -44.8974 7.23176 -44.8974 22.2299 GPRESSAVG: 46997500 5.53188 -81.5386 6.85961 -83.0007 22.609 -45.4274 5.09473 -43.2036 21.1722 TIMING: 46997500 CPU: 38394.6, 0.00847056/step Wall: 38394.6, 0.00847056/step, 7.06468 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46997500 1812.6674 10303.4534 6834.7813 91.5626 -67961.8416 -404.9645 0.0000 0.0000 21813.2766 -27511.0648 308.3020 -49324.3414 -27338.3942 309.2360 434.4511 427.8638 310144.5112 16.2833 16.4377 PRESSURE: 46998000 -177.805 313.864 443.221 313.864 529.736 290.749 443.221 290.749 -57.1419 GPRESSURE: 46998000 -91.842 442.695 294.114 268.857 439.645 357.031 408.53 65.3031 -63.9536 PRESSAVG: 46998000 48.7769 -56.8733 13.8573 -56.8733 -5.66837 0.326989 13.8573 0.326989 -10.4361 GPRESSAVG: 46998000 49.0961 -56.6401 14.452 -54.5756 -5.91444 2.5609 15.1134 -0.0270809 -10.521 TIMING: 46998000 CPU: 38398.8, 0.00847271/step Wall: 38398.8, 0.00847271/step, 7.0653 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46998000 1883.6541 10245.3888 6832.2893 77.9207 -67993.4203 -588.7609 0.0000 0.0000 21800.3707 -27742.5575 308.1196 -49542.9283 -27573.3876 308.6513 98.2633 94.6165 310073.7006 10.8908 10.8869 LDB: ============= START OF LOAD BALANCING ============== 38403.3 LDB: ============== END OF LOAD BALANCING =============== 38403.3 LDB: =============== DONE WITH MIGRATION ================ 38403.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38403.6 LDB: Largest compute 2970 load 0.042642 is 14.2% of average load 0.299567 LDB: Average compute 0.010242 is 3.4% of average load 0.299567 LDB: TIME 38403.6 LOAD: AVG 0.299567 MAX 0.326506 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38403.6 LOAD: AVG 0.299567 MAX 0.326506 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38403.6 LOAD: AVG 0.299567 MAX 0.315983 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38403.6 LDB: =============== DONE WITH MIGRATION ================ 38403.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46998500 -340.414 -113.5 -305.758 -113.5 96.5474 -224.587 -305.758 -224.587 -125.105 GPRESSURE: 46998500 -314.029 12.3064 -242.542 48.1293 154.413 -35.2864 -135.529 -211.125 -177.984 PRESSAVG: 46998500 -14.8184 -48.9065 2.04098 -48.9065 -22.3531 -3.20969 2.04098 -3.20969 -12.0504 GPRESSAVG: 46998500 -13.8152 -50.1009 3.33077 -52.3983 -22.5607 -1.87466 2.61897 -3.12275 -13.2587 TIMING: 46998500 CPU: 38403, 0.00847172/step Wall: 38403, 0.00847172/step, 7.0633 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46998500 1844.6919 10283.9602 6859.4923 85.9063 -67964.8296 -548.7714 0.0000 0.0000 21804.8284 -27634.7219 308.1826 -49439.5503 -27459.0904 308.0415 -122.9905 -112.5333 310737.5268 -16.4073 -16.5449 PRESSURE: 46999000 -111.549 241.944 29.2519 241.944 -94.5167 173.18 29.2519 173.18 283.929 GPRESSURE: 46999000 -132.021 109.905 99.5778 87.0247 -36.4002 58.0599 27.046 95.3815 325.708 PRESSAVG: 46999000 -32.3081 -99.7103 6.48706 -99.7103 -4.80498 0.296861 6.48706 0.296861 12.4151 GPRESSAVG: 46999000 -32.9371 -99.0144 6.88543 -98.5901 -3.58895 1.92294 6.21617 0.132893 12.6074 TIMING: 46999000 CPU: 38407.3, 0.00844108/step Wall: 38407.3, 0.00844108/step, 7.03658 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46999000 1865.5929 10445.4397 6851.3599 84.0393 -68338.2477 -235.7632 0.0000 0.0000 22046.1125 -27281.4666 311.5929 -49327.5791 -27111.8148 309.6168 25.9543 52.4287 310189.4994 -8.2326 -7.9729 PRESSURE: 46999500 315.43 -33.8863 318.091 -33.8863 -22.7937 -86.9592 318.091 -86.9592 348.31 GPRESSURE: 46999500 234.148 73.1283 154.131 31.4465 33.6871 -55.5522 84.8886 12.5222 351.188 PRESSAVG: 46999500 -18.0622 -25.3225 -31.0415 -25.3225 13.0932 -95.3208 -31.0415 -95.3208 13.7707 GPRESSAVG: 46999500 -20.2527 -24.4212 -30.5232 -24.6603 13.8927 -95.6693 -32.361 -95.1453 13.3598 TIMING: 46999500 CPU: 38411.5, 0.00840178/step Wall: 38411.5, 0.00840178/step, 7.00265 hours remaining, 3875.371094 MB of memory in use. ENERGY: 46999500 1814.6397 10369.0835 6890.0332 76.5024 -67721.8899 -626.9271 0.0000 0.0000 21965.8301 -27232.7281 310.4582 -49198.5582 -27062.4672 311.0744 213.6489 206.3411 309699.0701 2.9339 2.3333 LDB: ============= START OF LOAD BALANCING ============== 38416.8 LDB: ============== END OF LOAD BALANCING =============== 38416.8 LDB: =============== DONE WITH MIGRATION ================ 38416.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38417.1 LDB: Largest compute 1106 load 0.040754 is 13.6% of average load 0.300184 LDB: Average compute 0.010224 is 3.4% of average load 0.300184 LDB: TIME 38417.1 LOAD: AVG 0.300184 MAX 0.321263 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38417.1 LOAD: AVG 0.300184 MAX 0.321263 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38417.1 LOAD: AVG 0.300184 MAX 0.316499 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38417.1 LDB: =============== DONE WITH MIGRATION ================ 38417.1 Info: useSync: 1 useProxySync: 0 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 229.573 16.5708 2.1333 16.5708 -173.351 -248.154 2.1333 -248.154 245.475 GPRESSURE: 47000000 195.515 -204.203 -254.868 42.3322 2.00342 -254.151 60.1804 -133.533 130.203 PRESSAVG: 47000000 -69.0111 -31.5246 11.154 -31.5246 37.1137 7.04591 11.154 7.04591 24.5655 GPRESSAVG: 47000000 -68.0019 -35.4268 13.0598 -33.4106 34.9314 7.30401 10.7645 7.8112 23.6838 TIMING: 47000000 CPU: 38415.7, 0.00849621/step Wall: 38415.7, 0.00849621/step, 7.08017 hours remaining, 3875.371094 MB of memory 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 1823.3692 10311.0420 6800.9088 75.1200 -67895.5188 -429.7290 0.0000 0.0000 21976.4518 -27338.3559 310.6083 -49314.8077 -27168.5010 310.4236 100.5658 109.2407 311473.3383 -2.4440 -3.1289 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47000000 PRESSURE: 47000500 324.432 -59.8778 62.0302 -59.8778 531.8 -95.7229 62.0302 -95.7229 51.6455 GPRESSURE: 47000500 377.416 -111.306 235.25 -59.83 712.87 -88.5678 -20.0016 -163.538 -117.744 PRESSAVG: 47000500 -4.94577 -40.5175 -48.7357 -40.5175 6.08417 57.1069 -48.7357 57.1069 9.91036 GPRESSAVG: 47000500 -1.94183 -39.7132 -47.6457 -40.3211 5.22559 56.7308 -47.1433 53.4636 11.3028 TIMING: 47000500 CPU: 38419.9, 0.00845477/step Wall: 38419.9, 0.00845477/step, 7.04447 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47000500 1848.9495 10203.2661 6827.6783 85.4315 -68015.1155 -302.4761 0.0000 0.0000 21712.5723 -27639.6940 306.8787 -49352.2662 -27478.0555 308.5245 302.6257 324.1806 311174.4288 3.6829 4.8622 PRESSURE: 47001000 -838.227 50.9497 120.734 50.9497 -216.557 62.6411 120.734 62.6411 -603.66 GPRESSURE: 47001000 -732.372 -41.7479 301.255 119.744 -265.664 73.0246 169.281 -109.759 -573.09 PRESSAVG: 47001000 -34.8691 -65.7914 29.99 -65.7914 30.9533 -19.7183 29.99 -19.7183 31.1874 GPRESSAVG: 47001000 -35.676 -65.5825 29.3582 -65.0595 31.3067 -19.0673 30.7862 -18.3543 32.4828 TIMING: 47001000 CPU: 38424.2, 0.00844824/step Wall: 38424.2, 0.00844824/step, 7.03785 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47001000 1902.7763 10327.1135 6821.9088 67.9290 -67639.6012 -812.8394 0.0000 0.0000 21922.3342 -27410.3788 309.8434 -49332.7130 -27238.9520 308.7470 -552.8147 -523.7087 309552.6521 9.0905 9.3712 PRESSURE: 47001500 -38.7562 172.378 -134.598 172.378 102.732 -237.383 -134.598 -237.383 421.215 GPRESSURE: 47001500 72.1259 79.0415 -293.944 193.259 228.752 -200.735 -173.799 -145.485 273.368 PRESSAVG: 47001500 -45.8055 5.8993 0.711941 5.8993 36.583 -73.7504 0.711941 -73.7504 4.87169 GPRESSAVG: 47001500 -43.7522 4.09404 0.825244 8.50734 37.4075 -72.6635 2.30035 -73.7295 3.39081 TIMING: 47001500 CPU: 38428.4, 0.0085124/step Wall: 38428.4, 0.00851239/step, 7.09012 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47001500 1865.8341 10289.4590 6842.9943 92.0080 -67910.1901 -395.2451 0.0000 0.0000 21989.1806 -27225.9593 310.7882 -49215.1398 -27054.9964 309.4278 161.7303 191.4153 309959.7697 -1.4503 -0.9847 LDB: ============= START OF LOAD BALANCING ============== 38430.4 LDB: ============== END OF LOAD BALANCING =============== 38430.4 LDB: =============== DONE WITH MIGRATION ================ 38430.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38430.7 LDB: Largest compute 1106 load 0.043161 is 14.4% of average load 0.300197 LDB: Average compute 0.010259 is 3.4% of average load 0.300197 LDB: TIME 38430.7 LOAD: AVG 0.300197 MAX 0.324857 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38430.7 LOAD: AVG 0.300197 MAX 0.324857 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38430.7 LOAD: AVG 0.300197 MAX 0.316556 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38430.7 LDB: =============== DONE WITH MIGRATION ================ 38430.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47002000 139.574 -223.123 -371.971 -223.123 18.6469 138.165 -371.971 138.165 277.452 GPRESSURE: 47002000 362.842 -132.371 -395.946 -4.8643 -4.2794 102.852 -341.038 380.59 165.77 PRESSAVG: 47002000 -42.2105 -20.3865 29.3968 -20.3865 34.6362 29.3226 29.3968 29.3226 6.02453 GPRESSAVG: 47002000 -42.5244 -21.9285 27.6068 -22.2017 35.4465 30.8866 30.3193 28.6626 7.72305 TIMING: 47002000 CPU: 38432.7, 0.00848691/step Wall: 38432.7, 0.00848691/step, 7.06771 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47002000 1869.8122 10406.9764 6801.9817 82.4569 -67564.8036 -874.1971 0.0000 0.0000 21989.6388 -27288.1346 310.7947 -49277.7734 -27114.9794 310.0318 145.2245 174.7777 309831.2296 -0.5166 0.2150 PRESSURE: 47002500 -466.561 -91.8801 172.828 -91.8801 401.856 294.496 172.828 294.496 -175.007 GPRESSURE: 47002500 -252.228 -125.318 140.468 -3.68717 370.247 308.929 392.087 324.902 -280.207 PRESSAVG: 47002500 21.519 -6.24255 13.1562 -6.24255 -6.24037 19.883 13.1562 19.883 -11.3272 GPRESSAVG: 47002500 22.5979 -4.84233 12.1159 -6.02293 -5.45034 19.7288 10.7865 22.3474 -11.2628 TIMING: 47002500 CPU: 38436.9, 0.00849667/step Wall: 38436.9, 0.00849667/step, 7.07466 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47002500 1810.4236 10545.0760 6798.4781 78.2319 -67446.6953 -790.6215 0.0000 0.0000 21916.1076 -27088.9997 309.7554 -49005.1073 -26928.7349 310.6342 -79.9038 -54.0627 312186.5749 1.3171 1.9616 PRESSURE: 47003000 -414.811 -260.387 -73.5623 -260.387 135.293 164.141 -73.5623 164.141 -202.742 GPRESSURE: 47003000 -526.431 -248.165 -66.4845 -274.344 163.265 94.7066 -167.228 -96.0555 -110.791 PRESSAVG: 47003000 -40.0483 -100.629 37.4928 -100.629 45.5541 28.1297 37.4928 28.1297 4.62769 GPRESSAVG: 47003000 -39.5667 -100.215 36.1884 -100.259 45.7351 29.854 39.246 28.1403 7.30805 TIMING: 47003000 CPU: 38441.1, 0.00842406/step Wall: 38441.1, 0.00842406/step, 7.01303 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47003000 1882.3909 10323.2195 6820.7657 73.2826 -67601.7500 -580.9846 0.0000 0.0000 21891.6557 -27191.4201 309.4098 -49083.0759 -27019.7110 309.8156 -160.7534 -157.9859 311687.3573 3.3778 4.4921 LDB: ============= START OF LOAD BALANCING ============== 38443.9 LDB: ============== END OF LOAD BALANCING =============== 38443.9 LDB: =============== DONE WITH MIGRATION ================ 38443.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38444.3 LDB: Largest compute 103 load 0.040906 is 13.7% of average load 0.299314 LDB: Average compute 0.010228 is 3.4% of average load 0.299314 LDB: TIME 38444.3 LOAD: AVG 0.299314 MAX 0.326086 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38444.3 LOAD: AVG 0.299314 MAX 0.326086 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38444.3 LOAD: AVG 0.299314 MAX 0.31544 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38444.3 LDB: =============== DONE WITH MIGRATION ================ 38444.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47003500 494.819 107.206 12.5446 107.206 497.801 282.779 12.5446 282.779 126.531 GPRESSURE: 47003500 392.056 30.973 -120.78 193.454 479.418 297.248 73.0726 407.144 189.578 PRESSAVG: 47003500 -53.811 -64.393 -12.9111 -64.393 69.7082 14.9657 -12.9111 14.9657 8.35769 GPRESSAVG: 47003500 -53.61 -64.7617 -11.0991 -64.4084 71.5721 13.8153 -11.9665 15.9642 7.92171 TIMING: 47003500 CPU: 38445.4, 0.00849278/step Wall: 38445.4, 0.00849278/step, 7.06906 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47003500 1892.8420 10368.0999 6864.0452 73.6318 -68088.9820 -377.2399 0.0000 0.0000 21993.4666 -27274.1363 310.8488 -49267.6029 -27103.5339 310.1553 373.0505 353.6838 310278.6414 8.0850 8.6279 PRESSURE: 47004000 20.7484 62.7884 -147.059 62.7884 52.0493 16.4504 -147.059 16.4504 -85.2072 GPRESSURE: 47004000 57.358 -113.001 -163.113 72.9686 141.845 -79.8477 -255.883 -278.12 -182.077 PRESSAVG: 47004000 -31.2914 -35.1292 6.39794 -35.1292 113.003 7.58717 6.39794 7.58717 -9.58019 GPRESSAVG: 47004000 -32.8965 -33.2964 4.33912 -37.0703 114.32 8.42113 8.29177 6.19047 -10.0305 TIMING: 47004000 CPU: 38449.6, 0.00849723/step Wall: 38449.6, 0.00849722/step, 7.07158 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47004000 1930.1801 10263.2947 6833.1515 84.6115 -67784.2723 -594.0102 0.0000 0.0000 21875.2528 -27391.7918 309.1780 -49267.0446 -27220.6598 310.0548 -4.1365 5.7086 311771.8420 24.0438 23.7976 PRESSURE: 47004500 -356.376 -69.097 -122.393 -69.097 217.528 145.018 -122.393 145.018 -497.351 GPRESSURE: 47004500 -350.123 -65.6949 -92.5414 -136.864 155.051 4.6944 -132.537 -189.582 -398.444 PRESSAVG: 47004500 -146.066 5.09479 -34.6019 5.09479 67.5262 58.6091 -34.6019 58.6091 -57.5499 GPRESSAVG: 47004500 -147.832 7.28207 -34.3567 3.81338 67.8618 56.6465 -34.997 60.8349 -58.9654 TIMING: 47004500 CPU: 38453.9, 0.00849107/step Wall: 38453.9, 0.00849108/step, 7.06528 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47004500 1921.1132 10391.5803 6740.5471 83.3225 -67798.9498 -688.2485 0.0000 0.0000 21933.2548 -27417.3805 309.9978 -49350.6352 -27246.7485 309.7687 -212.0662 -197.8385 312508.3867 -45.3631 -46.3117 LDB: ============= START OF LOAD BALANCING ============== 38457.5 LDB: ============== END OF LOAD BALANCING =============== 38457.5 LDB: =============== DONE WITH MIGRATION ================ 38457.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38457.9 LDB: Largest compute 1414 load 0.043338 is 14.5% of average load 0.299169 LDB: Average compute 0.010211 is 3.4% of average load 0.299169 LDB: TIME 38457.9 LOAD: AVG 0.299169 MAX 0.333714 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38457.9 LOAD: AVG 0.299169 MAX 0.333714 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38457.9 LOAD: AVG 0.299169 MAX 0.315566 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38457.9 LDB: =============== DONE WITH MIGRATION ================ 38457.9 Info: useSync: 1 useProxySync: 0 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 -580.652 475.465 197.37 475.465 -542.393 37.8762 197.37 37.8762 -455.765 GPRESSURE: 47005000 -556.518 466.31 104.039 472.022 -687.225 -51.8064 77.6421 282.531 -368.932 PRESSAVG: 47005000 -44.2692 40.2365 -46.0335 40.2365 23.9897 28.7502 -46.0335 28.7502 -0.0320575 GPRESSAVG: 47005000 -46.0594 37.4345 -46.5595 43.0549 23.6832 29.497 -44.6246 29.2123 1.54485 TIMING: 47005000 CPU: 38458.1, 0.00855111/step Wall: 38458.1, 0.00855111/step, 7.11405 hours remaining, 3875.371094 MB of memory 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 1920.5268 10480.1752 6835.7085 83.7576 -67739.4520 -650.7090 0.0000 0.0000 21963.0074 -27106.9856 310.4183 -49069.9930 -26940.6286 310.0512 -526.2699 -537.5583 311818.6157 -6.7705 -6.9438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47005000 PRESSURE: 47005500 223.695 -211.458 117.419 -211.458 -71.339 -116.278 117.419 -116.278 103.045 GPRESSURE: 47005500 209.631 -223.722 138.204 5.95877 15.7103 -184.672 262.984 33.5384 96.286 PRESSAVG: 47005500 -39.2182 1.74437 -13.3148 1.74437 62.7429 -40.5445 -13.3148 -40.5445 6.35712 GPRESSAVG: 47005500 -40.0455 2.73426 -11.1537 2.12206 63.519 -38.6814 -13.4792 -39.7782 6.44028 TIMING: 47005500 CPU: 38462.4, 0.00852005/step Wall: 38462.4, 0.00852005/step, 7.08703 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47005500 1868.9591 10420.4474 6791.0270 78.3317 -67889.9578 -497.7773 0.0000 0.0000 21987.0195 -27241.9504 310.7577 -49228.9699 -27065.2067 310.7627 85.1336 107.2091 310654.0000 9.9606 9.9713 PRESSURE: 47006000 -304.245 -332.8 426.674 -332.8 356.206 -114.321 426.674 -114.321 757.958 GPRESSURE: 47006000 -68.9581 -135.878 411.576 61.467 446.889 -288.106 299.337 -28.1649 534.316 PRESSAVG: 47006000 -47.6533 -55.8904 41.0606 -55.8904 17.4869 -13.7854 41.0606 -13.7854 16.7438 GPRESSAVG: 47006000 -46.5585 -56.415 39.2122 -55.1489 17.5101 -13.9208 40.4788 -13.4303 16.5469 TIMING: 47006000 CPU: 38466.6, 0.00843712/step Wall: 38466.6, 0.00843712/step, 7.01687 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47006000 1862.0615 10420.3420 6854.2712 70.6484 -67719.3224 -553.1920 0.0000 0.0000 21981.5332 -27083.6582 310.6801 -49065.1914 -26913.4736 310.1526 269.9730 304.0824 310241.5974 -4.4742 -4.1671 LDB: ============= START OF LOAD BALANCING ============== 38471.1 LDB: ============== END OF LOAD BALANCING =============== 38471.1 LDB: =============== DONE WITH MIGRATION ================ 38471.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38471.5 LDB: Largest compute 98 load 0.045211 is 15.1% of average load 0.299641 LDB: Average compute 0.010230 is 3.4% of average load 0.299641 LDB: TIME 38471.5 LOAD: AVG 0.299641 MAX 0.326782 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38471.5 LOAD: AVG 0.299641 MAX 0.326782 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38471.5 LOAD: AVG 0.299641 MAX 0.315906 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38471.5 LDB: =============== DONE WITH MIGRATION ================ 38471.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47006500 233.73 -45.7265 162.902 -45.7265 -25.7237 -133.815 162.902 -133.815 153.522 GPRESSURE: 47006500 248.221 -114.664 346.051 -108.178 125.396 79.6663 127.596 -191.493 69.631 PRESSAVG: 47006500 30.4464 -58.5707 52.3604 -58.5707 -16.7259 -23.9825 52.3604 -23.9825 1.89618 GPRESSAVG: 47006500 30.4276 -58.2929 51.3912 -56.1359 -16.8514 -25.7229 55.0773 -23.6557 1.51254 TIMING: 47006500 CPU: 38470.9, 0.00849885/step Wall: 38470.9, 0.00849885/step, 7.06703 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47006500 1838.4290 10447.9391 6803.2803 75.7300 -67726.1238 -714.9517 0.0000 0.0000 22125.9604 -27149.7366 312.7214 -49275.6971 -26972.2089 310.9694 120.5095 147.7493 311006.5919 5.2055 5.0296 PRESSURE: 47007000 -31.7663 307.506 59.8112 307.506 182.878 -35.1133 59.8112 -35.1133 219.799 GPRESSURE: 47007000 0.834524 449.026 165.641 334.16 229.154 -40.4509 100.067 -92.584 179.436 PRESSAVG: 47007000 -8.90237 -84.7547 33.9843 -84.7547 2.01915 -20.3524 33.9843 -20.3524 -34.1859 GPRESSAVG: 47007000 -8.1724 -83.6392 34.228 -84.9131 0.663852 -19.397 34.3251 -19.6013 -36.3705 TIMING: 47007000 CPU: 38475.1, 0.00846599/step Wall: 38475.1, 0.00846599/step, 7.03853 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47007000 1865.7295 10336.9371 6873.8544 95.0026 -67598.4962 -756.1834 0.0000 0.0000 22079.6116 -27103.5442 312.0663 -49183.1559 -26931.9709 311.4648 123.6367 136.4749 310926.7488 -13.6897 -14.6264 PRESSURE: 47007500 -260.479 -16.5627 -182.994 -16.5627 260.174 -357.164 -182.994 -357.164 -186 GPRESSURE: 47007500 -183.95 123.562 -77.3431 12.8496 210.388 -384.445 -325.333 -259.47 -266.734 PRESSAVG: 47007500 -18.9025 -29.5607 -58.8303 -29.5607 -55.4678 40.8043 -58.8303 40.8043 -6.54123 GPRESSAVG: 47007500 -20.8162 -31.3879 -60.2 -33.2081 -55.5287 40.6226 -56.3984 40.747 -4.62424 TIMING: 47007500 CPU: 38479.3, 0.00848237/step Wall: 38479.3, 0.00848237/step, 7.05097 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47007500 1813.2824 10359.0330 6799.7924 75.1303 -67841.8902 -561.0511 0.0000 0.0000 21952.4783 -27403.2248 310.2695 -49355.7032 -27222.5496 309.0179 -62.1017 -80.0985 311328.1569 -26.9705 -26.9897 LDB: ============= START OF LOAD BALANCING ============== 38484.7 LDB: ============== END OF LOAD BALANCING =============== 38484.7 LDB: =============== DONE WITH MIGRATION ================ 38484.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38485 LDB: Largest compute 1378 load 0.041578 is 13.9% of average load 0.299980 LDB: Average compute 0.010255 is 3.4% of average load 0.299980 LDB: TIME 38485 LOAD: AVG 0.29998 MAX 0.325928 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38485 LOAD: AVG 0.29998 MAX 0.325928 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38485 LOAD: AVG 0.29998 MAX 0.316161 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38485 LDB: =============== DONE WITH MIGRATION ================ 38485.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47008000 -235.203 206.197 66.4537 206.197 167.568 -49.8139 66.4537 -49.8139 359.738 GPRESSURE: 47008000 -143.47 303.531 51.3433 187.689 164.217 -222.123 45.9258 106.496 323.331 PRESSAVG: 47008000 -23.8981 15.7467 -72.7386 15.7467 40.7895 -30.1379 -72.7386 -30.1379 -5.15018 GPRESSAVG: 47008000 -22.1302 15.8695 -70.4647 15.9099 42.261 -30.1481 -73.3776 -30.5554 -7.23912 TIMING: 47008000 CPU: 38483.6, 0.00851252/step Wall: 38483.6, 0.00851252/step, 7.07485 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47008000 1867.7815 10496.4236 6867.1450 90.5158 -67679.8215 -752.5362 0.0000 0.0000 22020.4161 -27090.0756 311.2297 -49110.4918 -26916.6403 311.1507 97.3674 114.6926 310758.0800 3.9138 4.2972 PRESSURE: 47008500 941.646 178.133 75.2465 178.133 -60.1833 -13.7052 75.2465 -13.7052 403.078 GPRESSURE: 47008500 923.411 -19.6498 82.0753 -32.5233 105.413 -196.183 227.843 96.4103 301.718 PRESSAVG: 47008500 -16.2781 3.15269 -78.6613 3.15269 48.9941 -61.3959 -78.6613 -61.3959 -4.69475 GPRESSAVG: 47008500 -15.8256 1.58142 -78.8634 4.52033 48.0552 -60.6131 -81.1228 -59.7454 -4.64368 TIMING: 47008500 CPU: 38487.8, 0.00841862/step Wall: 38487.8, 0.00841862/step, 6.99564 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47008500 1873.6063 10264.2717 6811.8299 85.6960 -67919.5065 -456.6101 0.0000 0.0000 21985.0088 -27355.7038 310.7293 -49340.7127 -27185.0551 310.0923 428.1800 443.5141 310710.3398 9.3404 9.1953 PRESSURE: 47009000 -174.049 403.093 234.869 403.093 -404.441 -50.914 234.869 -50.914 322.746 GPRESSURE: 47009000 -166.716 388.494 99.0639 304.654 -332.428 -251.416 149.874 -16.0239 275.763 PRESSAVG: 47009000 -8.81405 68.9179 -33.59 68.9179 53.1197 -44.8699 -33.59 -44.8699 1.7205 GPRESSAVG: 47009000 -8.12947 69.979 -33.4332 67.4276 53.5253 -46.175 -33.8434 -46.5437 1.95704 TIMING: 47009000 CPU: 38492, 0.00850703/step Wall: 38492, 0.00850703/step, 7.06793 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47009000 1875.9058 10389.7921 6856.2596 87.9524 -67760.1499 -556.8680 0.0000 0.0000 21962.2533 -27144.8546 310.4076 -49107.1079 -26967.1950 309.9306 -85.2479 -74.4603 311803.5654 15.3420 15.7843 PRESSURE: 47009500 -22.578 121.195 -455.991 121.195 392.316 124.861 -455.991 124.861 211.473 GPRESSURE: 47009500 -0.258756 -154.345 -434.99 140.115 393.574 10.5468 -512.399 367.441 170.297 PRESSAVG: 47009500 -9.65199 40.501 0.90169 40.501 -14.1024 -14.8054 0.90169 -14.8054 -0.178871 GPRESSAVG: 47009500 -10.6635 39.8909 -0.639349 41.2957 -13.4623 -16.5347 0.896613 -14.3963 0.959993 TIMING: 47009500 CPU: 38496.3, 0.0084777/step Wall: 38496.3, 0.0084777/step, 7.04238 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47009500 1895.1660 10363.7229 6825.8867 82.7991 -67852.6993 -433.9902 0.0000 0.0000 21977.0940 -27142.0208 310.6174 -49119.1148 -26982.6456 310.6091 193.7369 187.8707 310664.6676 -7.9778 -7.7219 LDB: ============= START OF LOAD BALANCING ============== 38498.3 LDB: ============== END OF LOAD BALANCING =============== 38498.3 LDB: =============== DONE WITH MIGRATION ================ 38498.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38498.6 LDB: Largest compute 2970 load 0.042336 is 14.1% of average load 0.299600 LDB: Average compute 0.010237 is 3.4% of average load 0.299600 LDB: TIME 38498.6 LOAD: AVG 0.2996 MAX 0.327245 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38498.6 LOAD: AVG 0.2996 MAX 0.327245 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38498.6 LOAD: AVG 0.2996 MAX 0.315536 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38498.6 LDB: =============== DONE WITH MIGRATION ================ 38498.6 Info: useSync: 1 useProxySync: 0 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 424.501 88.8626 68.828 88.8626 -93.5738 14.3994 68.828 14.3994 230.503 GPRESSURE: 47010000 469.203 -99.6001 83.3136 63.8704 -105.753 -73.8071 -45.419 -57.4676 237.348 PRESSAVG: 47010000 61.2478 9.19995 -72.1624 9.19995 -16.7691 -27.5209 -72.1624 -27.5209 43.3943 GPRESSAVG: 47010000 62.0668 12.4683 -72.0092 8.74421 -15.1651 -27.9821 -71.8338 -24.1188 42.4589 TIMING: 47010000 CPU: 38500.6, 0.00859193/step Wall: 38500.6, 0.00859193/step, 7.13608 hours remaining, 3875.371094 MB of memory 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 1882.7092 10293.4496 6859.0259 76.7811 -67685.8925 -605.4803 0.0000 0.0000 21849.8589 -27329.5480 308.8191 -49179.4069 -27164.8271 310.5960 187.1432 200.2663 310713.8030 29.2910 29.7869 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47010000 PRESSURE: 47010500 -478.658 90.7125 -17.2756 90.7125 -463.142 440.872 -17.2756 440.872 -323.514 GPRESSURE: 47010500 -475.572 -100.446 274.864 108.631 -350.523 440.519 30.0456 262.838 -358.577 PRESSAVG: 47010500 10.2399 54.1355 -13.2134 54.1355 -46.3352 -6.62525 -13.2134 -6.62525 2.02597 GPRESSAVG: 47010500 9.72952 50.6757 -15.3124 57.0188 -44.5102 -4.87405 -11.1654 -6.57938 1.99673 TIMING: 47010500 CPU: 38504.8, 0.00849679/step Wall: 38504.8, 0.00849679/step, 7.05588 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47010500 1843.3031 10242.3738 6820.4363 85.6822 -67506.8487 -716.2724 0.0000 0.0000 21845.8409 -27385.4846 308.7623 -49231.3255 -27201.8709 308.1927 -421.7713 -394.8909 312115.7583 -11.3564 -10.9280 PRESSURE: 47011000 -201.59 -135.74 -27.2755 -135.74 -393.186 36.294 -27.2755 36.294 -14.1235 GPRESSURE: 47011000 -98.6836 -101.842 -138.875 -101.439 -396.341 60.3606 -28.0439 41.9436 -70.5323 PRESSAVG: 47011000 61.2598 81.4219 29.4244 81.4219 -53.6882 59.8411 29.4244 59.8411 -15.7143 GPRESSAVG: 47011000 63.0586 82.4295 29.1745 81.192 -52.8119 60.9435 27.4069 59.3859 -14.0432 TIMING: 47011000 CPU: 38509.1, 0.00847607/step Wall: 38509.1, 0.00847607/step, 7.03749 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47011000 1884.5650 10188.5227 6869.0908 80.9113 -67518.7348 -629.0470 0.0000 0.0000 21745.5144 -27379.1776 307.3443 -49124.6920 -27201.1794 309.8274 -202.9665 -188.5191 311724.7317 -2.7142 -1.2655 LDB: ============= START OF LOAD BALANCING ============== 38511.9 LDB: ============== END OF LOAD BALANCING =============== 38511.9 LDB: =============== DONE WITH MIGRATION ================ 38511.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38512.2 LDB: Largest compute 145 load 0.043183 is 14.4% of average load 0.299195 LDB: Average compute 0.010235 is 3.4% of average load 0.299195 LDB: TIME 38512.2 LOAD: AVG 0.299195 MAX 0.327059 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38512.2 LOAD: AVG 0.299195 MAX 0.327059 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38512.2 LOAD: AVG 0.299195 MAX 0.315451 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38512.2 LDB: =============== DONE WITH MIGRATION ================ 38512.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47011500 -406.748 -177.821 312.958 -177.821 123.365 439.011 312.958 439.011 112.37 GPRESSURE: 47011500 -507.989 -282.999 272.878 -146.047 190.989 353.152 206.988 196.285 233.935 PRESSAVG: 47011500 12.204 13.2293 -16.0101 13.2293 -0.0766337 37.8347 -16.0101 37.8347 14.9217 GPRESSAVG: 47011500 14.1263 14.483 -17.0821 13.757 0.300052 38.804 -14.224 36.2114 14.5433 TIMING: 47011500 CPU: 38513.3, 0.00844634/step Wall: 38513.3, 0.00844634/step, 7.01163 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47011500 1843.8729 10357.2984 6899.5184 100.1478 -67682.5469 -763.9688 0.0000 0.0000 22069.6829 -27175.9952 311.9260 -49245.6781 -27001.1153 308.8472 -57.0044 -27.6882 311056.1515 9.0164 9.6566 PRESSURE: 47012000 -287.021 -185.051 -130.221 -185.051 -150.33 -495.678 -130.221 -495.678 -350.978 GPRESSURE: 47012000 -198.082 -223.873 -205.635 -104.539 -128.937 -296.496 -18.9182 -321.694 -399.8 PRESSAVG: 47012000 38.8188 -3.46452 -91.471 -3.46452 26.3305 -54.317 -91.471 -54.317 -0.186027 GPRESSAVG: 47012000 38.7707 -2.63114 -88.1958 -5.46063 26.764 -53.2458 -90.7193 -54.1973 -1.13249 TIMING: 47012000 CPU: 38517.5, 0.0084299/step Wall: 38517.5, 0.0084299/step, 6.99682 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47012000 1919.0465 10438.9051 6836.3983 73.8477 -68022.0044 -539.8057 0.0000 0.0000 21987.6737 -27305.9388 310.7669 -49293.6126 -27119.5252 311.5331 -262.7765 -242.2729 310915.4390 21.6544 21.4674 PRESSURE: 47012500 145.751 39.0072 179.3 39.0072 -5.58314 280.246 179.3 280.246 255.259 GPRESSURE: 47012500 -62.0998 30.3774 -70.6828 -99.742 234.662 314.654 -118.737 299.478 243.417 PRESSAVG: 47012500 -22.4419 -53.7245 -86.5531 -53.7245 19.8923 0.601599 -86.5531 0.601599 8.85158 GPRESSAVG: 47012500 -24.2821 -53.9883 -85.7403 -53.0936 21.2902 -1.18231 -88.4082 2.57969 8.21424 TIMING: 47012500 CPU: 38521.7, 0.00838815/step Wall: 38521.7, 0.00838815/step, 6.961 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47012500 1890.9463 10353.3841 6780.1191 88.4972 -67843.3560 -450.8924 0.0000 0.0000 21967.5783 -27213.7233 310.4829 -49181.3016 -27047.6013 310.4307 131.8088 138.6595 311591.3963 2.1007 1.7408 LDB: ============= START OF LOAD BALANCING ============== 38525.4 LDB: ============== END OF LOAD BALANCING =============== 38525.4 LDB: =============== DONE WITH MIGRATION ================ 38525.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38525.7 LDB: Largest compute 1150 load 0.040366 is 13.5% of average load 0.297945 LDB: Average compute 0.010206 is 3.4% of average load 0.297945 LDB: TIME 38525.7 LOAD: AVG 0.297945 MAX 0.323511 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38525.7 LOAD: AVG 0.297945 MAX 0.323511 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38525.7 LOAD: AVG 0.297945 MAX 0.314282 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38525.7 LDB: =============== DONE WITH MIGRATION ================ 38525.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47013000 958.423 -243.788 -41.3577 -243.788 458.117 -85.5432 -41.3577 -85.5432 -32.0405 GPRESSURE: 47013000 1036.11 -176.921 -53.9434 -178.687 337.755 -189.16 -11.2453 -107.429 35.7429 PRESSAVG: 47013000 -22.0873 0.629785 5.04018 0.629785 22.8433 -36.7605 5.04018 -36.7605 10.6323 GPRESSAVG: 47013000 -21.8307 0.206554 4.25474 0.785969 20.1889 -37.8997 7.23767 -37.2706 12.5855 TIMING: 47013000 CPU: 38526, 0.00851242/step Wall: 38526, 0.00851243/step, 7.06295 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47013000 1873.2072 10387.6682 6828.6732 77.3783 -68057.1382 -310.6902 0.0000 0.0000 22070.9569 -27129.9446 311.9440 -49200.9016 -26964.0785 310.7851 461.4997 469.8706 311016.8707 3.7961 3.6479 PRESSURE: 47013500 108.946 -351.488 15.385 -351.488 336.155 143.661 15.385 143.661 243.669 GPRESSURE: 47013500 164.485 -322.066 31.1558 -209.916 340.63 78.4914 -53.9012 72.9859 220.938 PRESSAVG: 47013500 -41.1937 -66.6312 -84.6284 -66.6312 77.2915 -25.7056 -84.6284 -25.7056 17.7268 GPRESSAVG: 47013500 -40.7637 -66.9131 -85.1615 -67.7551 75.7368 -25.0281 -83.1935 -28.6402 16.3451 TIMING: 47013500 CPU: 38530.2, 0.00847535/step Wall: 38530.2, 0.00847535/step, 7.03101 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47013500 1808.2404 10250.4317 6824.6334 93.2357 -67547.7387 -721.1952 0.0000 0.0000 22060.1248 -27232.2680 311.7909 -49292.3927 -27052.6518 310.6669 229.5899 242.0178 311006.7874 17.9415 17.1061 PRESSURE: 47014000 303.709 -353.536 -44.2894 -353.536 282.35 92.4681 -44.2894 92.4681 -211.148 GPRESSURE: 47014000 254.711 -142.993 45.6662 -298.988 334.893 48.7603 -102.982 29.9951 -203.841 PRESSAVG: 47014000 -26.3578 37.4002 -45.7861 37.4002 78.8914 -11.7238 -45.7861 -11.7238 40.8072 GPRESSAVG: 47014000 -27.1734 37.5172 -45.6975 36.1285 79.9734 -12.1642 -47.2025 -12.5067 38.8994 TIMING: 47014000 CPU: 38534.5, 0.00851081/step Wall: 38534.5, 0.00851081/step, 7.05925 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47014000 1834.3285 10373.7801 6801.5532 76.8983 -67662.1953 -603.1019 0.0000 0.0000 22092.9703 -27085.7668 312.2551 -49178.7371 -26909.4431 311.3877 124.9703 128.5876 312693.9210 31.1136 30.5665 LDB: ============= START OF LOAD BALANCING ============== 38538.9 LDB: ============== END OF LOAD BALANCING =============== 38538.9 LDB: =============== DONE WITH MIGRATION ================ 38538.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38539.3 LDB: Largest compute 89 load 0.040589 is 13.6% of average load 0.297710 LDB: Average compute 0.010180 is 3.4% of average load 0.297710 LDB: TIME 38539.3 LOAD: AVG 0.29771 MAX 0.320943 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38539.3 LOAD: AVG 0.29771 MAX 0.320943 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38539.3 LOAD: AVG 0.29771 MAX 0.314003 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38539.3 LDB: =============== DONE WITH MIGRATION ================ 38539.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47014500 -272.037 -366.609 -128.957 -366.609 -558.569 36.7449 -128.957 36.7449 92.5881 GPRESSURE: 47014500 -318.123 -204.708 -315.652 -237.35 -394.016 45.98 -54.8001 241.478 117.323 PRESSAVG: 47014500 -36.6652 5.46314 11.103 5.46314 -17.7306 8.17211 11.103 8.17211 -29.8317 GPRESSAVG: 47014500 -36.3652 6.42901 11.6404 4.92422 -15.1432 7.9033 11.007 9.44985 -29.8502 TIMING: 47014500 CPU: 38538.7, 0.00845105/step Wall: 38538.7, 0.00845105/step, 7.0085 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47014500 1867.4218 10390.6918 6769.5117 75.8165 -67483.4709 -571.5683 0.0000 0.0000 21984.4019 -26967.1954 310.7207 -48951.5973 -26808.3435 311.1229 -246.0058 -198.2716 312531.4241 -28.0759 -27.1195 WRITING COORDINATES TO DCD FILE AT STEP 47015000 WRITING COORDINATES TO RESTART FILE AT STEP 47015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47015000 -6.45308 704.024 -162.884 704.024 848.807 117.904 -162.884 117.904 -522.345 GPRESSURE: 47015000 17.0474 479.135 -313.172 672.799 849.599 135.343 -284.146 -145.101 -478.331 PRESSAVG: 47015000 -65.3384 -12.0941 -93.0808 -12.0941 56.6033 14.637 -93.0808 14.637 19.0994 GPRESSAVG: 47015000 -66.6857 -12.8105 -91.4104 -11.6359 55.3635 15.3595 -94.994 13.9014 19.6033 TIMING: 47015000 CPU: 38542.9, 0.00849363/step Wall: 38542.9, 0.00849363/step, 7.04263 hours remaining, 3875.371094 MB of memory 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 1835.7500 10361.6278 6848.6116 94.5851 -67754.0776 -571.0586 0.0000 0.0000 22074.1442 -27110.4175 311.9891 -49184.5617 -26937.4525 310.7745 106.6694 129.4383 310228.3237 3.4548 2.7603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47015000 PRESSURE: 47015500 42.0102 -244.919 52.079 -244.919 521.179 -126.744 52.079 -126.744 -734.926 GPRESSURE: 47015500 143.241 -125.655 165.25 -191.848 498.436 -196.894 63.0281 138.986 -711.77 PRESSAVG: 47015500 28.0139 39.6077 -51.5947 39.6077 -4.52228 -70.1901 -51.5947 -70.1901 24.3265 GPRESSAVG: 47015500 28.5981 38.7428 -52.1928 40.0051 -6.39849 -69.9151 -51.8622 -67.9064 24.8995 TIMING: 47015500 CPU: 38547.2, 0.00857482/step Wall: 38547.2, 0.00857483/step, 7.10877 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47015500 1881.6447 10314.9461 6866.4321 83.6454 -67764.4210 -548.6339 0.0000 0.0000 22047.4473 -27118.9393 311.6117 -49166.3866 -26938.0790 311.6931 -57.2458 -23.3644 311162.8363 15.9394 15.6997 LDB: ============= START OF LOAD BALANCING ============== 38552.6 LDB: ============== END OF LOAD BALANCING =============== 38552.6 LDB: =============== DONE WITH MIGRATION ================ 38552.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38552.9 LDB: Largest compute 145 load 0.046479 is 15.5% of average load 0.300168 LDB: Average compute 0.010225 is 3.4% of average load 0.300168 LDB: TIME 38552.9 LOAD: AVG 0.300168 MAX 0.327194 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38552.9 LOAD: AVG 0.300168 MAX 0.327194 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38552.9 LOAD: AVG 0.300168 MAX 0.316418 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38552.9 LDB: =============== DONE WITH MIGRATION ================ 38552.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47016000 -401.007 -52.3076 -53.2799 -52.3076 124.411 -294.559 -53.2799 -294.559 893.541 GPRESSURE: 47016000 -395.37 222.416 -227.978 223.937 164.076 -223.994 -244.04 -232.378 892.844 PRESSAVG: 47016000 8.06717 9.83907 -26.2609 9.83907 16.4695 -102.794 -26.2609 -102.794 -24.5643 GPRESSAVG: 47016000 7.76087 11.1366 -26.714 9.67271 16.0889 -103.462 -24.225 -100.006 -25.8944 TIMING: 47016000 CPU: 38551.5, 0.00855306/step Wall: 38551.5, 0.00855306/step, 7.08953 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47016000 1858.5210 10477.5400 6849.4656 83.3394 -67837.4900 -588.5453 0.0000 0.0000 21942.1981 -27214.9711 310.1242 -49157.1692 -27040.2451 311.1018 205.6482 220.5168 310517.0990 -0.0092 -0.6816 PRESSURE: 47016500 -42.7074 129.777 -270.433 129.777 -31.53 97.2929 -270.433 97.2929 -1.76598 GPRESSURE: 47016500 -69.4039 71.3866 -308.697 -38.0962 0.417658 93.4407 -33.0534 156.885 -0.400833 PRESSAVG: 47016500 -28.5601 -1.91538 -91.6271 -1.91538 38.7354 -54.7182 -91.6271 -54.7182 7.39533 GPRESSAVG: 47016500 -29.8961 -1.88726 -89.8004 -2.65115 39.3967 -55.1411 -93.6322 -53.9906 7.45043 TIMING: 47016500 CPU: 38555.7, 0.00851528/step Wall: 38555.7, 0.00851528/step, 7.05703 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47016500 1834.3864 10488.3116 6786.7301 76.5202 -67959.7623 -554.2132 0.0000 0.0000 21898.7319 -27429.2953 309.5098 -49328.0272 -27265.8650 310.0718 -25.3345 -23.1290 310136.8164 5.8569 5.6503 PRESSURE: 47017000 -128.193 -27.901 160.121 -27.901 742.092 -121.902 160.121 -121.902 -47.2995 GPRESSURE: 47017000 -84.6951 -131.138 164.526 94.1548 727.739 -81.1169 252.355 -92.3913 5.84036 PRESSAVG: 47017000 41.5638 -61.5173 -59.4956 -61.5173 17.6741 49.4891 -59.4956 49.4891 -5.19589 GPRESSAVG: 47017000 40.0058 -63.0935 -58.4503 -58.2109 16.829 50.5756 -58.9402 47.0267 -3.77859 TIMING: 47017000 CPU: 38560, 0.00851839/step Wall: 38560, 0.00851839/step, 7.05843 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47017000 1820.5041 10301.4164 6858.7158 77.0960 -67666.2057 -597.1236 0.0000 0.0000 22067.0460 -27138.5510 311.8887 -49205.5970 -26959.5774 310.5868 188.8667 216.2949 310907.3330 18.0140 17.6854 PRESSURE: 47017500 -448.958 24.1589 -173.839 24.1589 -352.756 -297.593 -173.839 -297.593 -599.011 GPRESSURE: 47017500 -345.243 -83.789 -200.532 -114.081 -428.239 -365.247 -119.301 -421.497 -572.687 PRESSAVG: 47017500 16.4806 2.44847 -35.2227 2.44847 27.8967 -21.1899 -35.2227 -21.1899 -2.54896 GPRESSAVG: 47017500 17.7611 1.09188 -33.3115 2.86594 26.8576 -22.3305 -36.4917 -18.5209 -3.21114 TIMING: 47017500 CPU: 38564.3, 0.0085518/step Wall: 38564.3, 0.0085518/step, 7.08493 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47017500 1927.7856 10404.2957 6834.5217 79.0495 -67582.1150 -770.7405 0.0000 0.0000 21895.8187 -27211.3842 309.4687 -49107.2030 -27032.6251 311.1497 -466.9084 -448.7231 310598.0800 13.9428 13.8025 LDB: ============= START OF LOAD BALANCING ============== 38566.3 LDB: ============== END OF LOAD BALANCING =============== 38566.3 LDB: =============== DONE WITH MIGRATION ================ 38566.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38566.6 LDB: Largest compute 145 load 0.045562 is 15.2% of average load 0.299468 LDB: Average compute 0.010252 is 3.4% of average load 0.299468 LDB: TIME 38566.6 LOAD: AVG 0.299468 MAX 0.330054 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38566.6 LOAD: AVG 0.299468 MAX 0.330054 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38566.6 LOAD: AVG 0.299468 MAX 0.315799 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38566.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 38566.6 PRESSURE: 47018000 443.458 295.219 399.417 295.219 327.72 -117.545 399.417 -117.545 251.999 GPRESSURE: 47018000 411.406 411.399 245.466 506.934 388.574 -123.909 18.2219 -83.6587 256.066 PRESSAVG: 47018000 -24.1485 -0.963775 7.89148 -0.963775 56.6929 -63.544 7.89148 -63.544 1.88614 GPRESSAVG: 47018000 -26.1999 -2.0939 6.91947 -1.22605 55.9913 -62.633 8.36958 -65.7341 0.71133 TIMING: 47018000 CPU: 38568.5, 0.00847384/step Wall: 38568.5, 0.00847384/step, 7.01916 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47018000 1868.3923 10404.1808 6777.2368 79.3294 -67715.7692 -635.9039 0.0000 0.0000 21874.3913 -27348.1426 309.1658 -49222.5339 -27182.0675 310.4107 341.0588 352.0155 311034.5875 11.4769 10.1676 PRESSURE: 47018500 -245.248 232.312 -81.6046 232.312 247.105 67.218 -81.6046 67.218 103.982 GPRESSURE: 47018500 -224.129 366.358 -63.7451 235.393 357.738 -193.927 7.36438 180.833 74.6597 PRESSAVG: 47018500 -31.3506 79.3868 28.6614 79.3868 23.3225 -43.506 28.6614 -43.506 -4.10407 GPRESSAVG: 47018500 -30.2163 79.2898 26.8282 78.4985 21.9239 -42.8303 29.0598 -39.9806 -5.34983 TIMING: 47018500 CPU: 38572.7, 0.00843035/step Wall: 38572.7, 0.00843035/step, 6.98197 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47018500 1925.9280 10387.0642 6813.2759 90.7481 -67609.1905 -711.7175 0.0000 0.0000 21945.2199 -27158.6719 310.1669 -49103.8918 -26994.3520 310.0672 35.2797 69.4230 311029.2945 -4.0441 -4.5474 PRESSURE: 47019000 -221.266 -186.73 51.5349 -186.73 -26.9591 -5.33658 51.5349 -5.33658 537.409 GPRESSURE: 47019000 -285.604 -85.9239 30.7926 -270.218 -99.0516 188.519 218.927 60.3024 737.552 PRESSAVG: 47019000 -19.3698 75.2863 -19.1526 75.2863 54.8777 55.2969 -19.1526 55.2969 -3.65534 GPRESSAVG: 47019000 -19.1053 74.6084 -18.3823 75.6585 55.9733 56.9984 -18.9794 55.4238 -1.85079 TIMING: 47019000 CPU: 38577, 0.00847329/step Wall: 38577, 0.00847329/step, 7.01635 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47019000 1893.9676 10398.4791 6821.1669 89.7515 -67678.5787 -641.6085 0.0000 0.0000 21898.4500 -27218.3720 309.5059 -49116.8221 -27050.6383 310.0208 96.3944 117.6321 309571.4656 10.6175 11.6724 LDB: ============= START OF LOAD BALANCING ============== 38579.8 LDB: ============== END OF LOAD BALANCING =============== 38579.8 LDB: =============== DONE WITH MIGRATION ================ 38579.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38580.1 LDB: Largest compute 145 load 0.042244 is 14.1% of average load 0.300358 LDB: Average compute 0.010240 is 3.4% of average load 0.300358 LDB: TIME 38580.1 LOAD: AVG 0.300358 MAX 0.324298 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38580.1 LOAD: AVG 0.300358 MAX 0.324298 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38580.1 LOAD: AVG 0.300358 MAX 0.316828 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38580.1 LDB: =============== DONE WITH MIGRATION ================ 38580.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47019500 -302.938 -67.6998 -67.7356 -67.6998 -503.183 37.4907 -67.7356 37.4907 164.322 GPRESSURE: 47019500 -266.183 -96.91 -25.353 143.712 -365.684 46.6337 89.11 -60.5526 104.363 PRESSAVG: 47019500 6.40752 50.1452 -35.4004 50.1452 -9.08508 21.5612 -35.4004 21.5612 16.7387 GPRESSAVG: 47019500 7.25459 48.3411 -34.1619 53.5479 -10.2488 21.5566 -37.3493 18.9411 14.7911 TIMING: 47019500 CPU: 38581.2, 0.00847192/step Wall: 38581.2, 0.00847192/step, 7.01404 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47019500 1900.0902 10316.1848 6854.7400 80.6307 -67619.3579 -591.5018 0.0000 0.0000 22011.4575 -27047.7565 311.1031 -49059.2139 -26874.8851 310.4063 -213.9332 -175.8349 311475.2770 4.6870 3.9323 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: 47020000 470.726 463.363 24.9075 463.363 -157.674 299.502 24.9075 299.502 97.8778 GPRESSURE: 47020000 269.182 460.102 115.69 454.856 -23.6661 79.8322 103.144 318.36 276.285 PRESSAVG: 47020000 35.4745 45.1124 -24.2654 45.1124 23.621 17.9202 -24.2654 17.9202 7.39584 GPRESSAVG: 47020000 34.6171 45.7564 -23.2177 43.0886 23.4026 17.6645 -25.9179 17.1761 5.65756 TIMING: 47020000 CPU: 38585.4, 0.00846272/step Wall: 38585.4, 0.00846272/step, 7.00525 hours remaining, 3875.371094 MB of memory 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 1865.5378 10309.2252 6780.3099 77.5365 -67615.7099 -647.1766 0.0000 0.0000 21928.8090 -27301.4681 309.9349 -49230.2770 -27125.8849 309.9362 136.9765 173.9336 310440.0639 22.1638 21.2257 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47020000 PRESSURE: 47020500 163.73 -229.669 346.345 -229.669 432.41 91.9068 346.345 91.9068 753.317 GPRESSURE: 47020500 72.7184 -24.3043 266.705 -69.5456 507.966 31.6426 169.972 -171.682 734.249 PRESSAVG: 47020500 6.32953 -34.9934 35.1142 -34.9934 -19.1213 45.4713 35.1142 45.4713 -8.97168 GPRESSAVG: 47020500 7.15119 -34.1178 36.3753 -36.5241 -20.2873 45.2153 34.3703 45.4388 -8.75679 TIMING: 47020500 CPU: 38589.7, 0.00849502/step Wall: 38589.7, 0.00849502/step, 7.03081 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47020500 1863.1850 10362.6663 6799.8138 78.7007 -67705.7732 -385.9307 0.0000 0.0000 21981.9752 -27005.3628 310.6864 -48987.3381 -26834.2203 309.8951 449.8189 438.3110 311187.8689 -7.2545 -7.2976 LDB: ============= START OF LOAD BALANCING ============== 38593.3 LDB: ============== END OF LOAD BALANCING =============== 38593.3 LDB: =============== DONE WITH MIGRATION ================ 38593.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38593.7 LDB: Largest compute 145 load 0.044745 is 14.9% of average load 0.299913 LDB: Average compute 0.010223 is 3.4% of average load 0.299913 LDB: TIME 38593.7 LOAD: AVG 0.299913 MAX 0.32925 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38593.7 LOAD: AVG 0.299913 MAX 0.32925 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38593.7 LOAD: AVG 0.299913 MAX 0.316026 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38593.7 LDB: =============== DONE WITH MIGRATION ================ 38593.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47021000 -160.628 104.527 122.082 104.527 -166.61 509.147 122.082 509.147 -222.861 GPRESSURE: 47021000 -193.599 116.743 253.267 92.8345 -55.2569 580.649 48.3038 444.652 -236.412 PRESSAVG: 47021000 23.8832 15.2165 15.18 15.2165 -4.68753 34.2543 15.18 34.2543 -25.1723 GPRESSAVG: 47021000 24.3455 13.8073 14.4704 15.1837 -4.38602 33.9878 13.8601 36.6675 -22.834 TIMING: 47021000 CPU: 38593.9, 0.00843221/step Wall: 38593.9, 0.00843221/step, 6.97765 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47021000 1857.2135 10261.4231 6832.6199 72.4218 -67657.7473 -549.5390 0.0000 0.0000 21881.6307 -27301.9772 309.2681 -49183.6079 -27124.4762 311.1858 -183.3664 -161.7558 310377.9389 -1.9922 -0.9582 PRESSURE: 47021500 711.171 156.67 -269.763 156.67 -235.44 321.2 -269.763 321.2 -78.8912 GPRESSURE: 47021500 468.372 -68.5836 -190.228 214.724 11.5701 300.746 -330.947 245.266 -90.7605 PRESSAVG: 47021500 5.80005 5.44163 -20.5923 5.44163 -23.259 13.6523 -20.5923 13.6523 1.55952 GPRESSAVG: 47021500 6.22628 5.58844 -19.6018 6.24726 -25.0114 17.6112 -20.6361 14.6424 3.30791 TIMING: 47021500 CPU: 38598.1, 0.00847514/step Wall: 38598.1, 0.00847514/step, 7.012 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47021500 1852.1925 10351.3587 6806.9978 83.9822 -67359.2560 -930.2732 0.0000 0.0000 22016.3507 -27178.6472 311.1722 -49194.9980 -27001.0700 310.5420 132.2801 129.7273 311183.9314 -5.2998 -5.1591 PRESSURE: 47022000 -139.427 -334.558 -118.85 -334.558 124.206 -23.5112 -118.85 -23.5112 -494.112 GPRESSURE: 47022000 -236.05 -562.734 -68.9244 -301.458 50.4464 93.3802 -330.708 -359.989 -202.094 PRESSAVG: 47022000 -27.9291 -34.3815 5.79886 -34.3815 21.6705 -0.853726 5.79886 -0.853726 6.67761 GPRESSAVG: 47022000 -27.9151 -36.7995 2.8732 -37.7624 22.5318 -0.0847621 5.95542 -0.713042 7.37007 TIMING: 47022000 CPU: 38602.4, 0.00843545/step Wall: 38602.4, 0.00843545/step, 6.97799 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47022000 1872.0992 10371.2567 6842.8870 77.0531 -67557.2254 -701.5681 0.0000 0.0000 21879.9674 -27215.5301 309.2446 -49095.4974 -27042.3450 310.5771 -169.7778 -129.2325 311768.5124 0.1397 0.6623 LDB: ============= START OF LOAD BALANCING ============== 38606.9 LDB: ============== END OF LOAD BALANCING =============== 38606.9 LDB: =============== DONE WITH MIGRATION ================ 38606.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38607.2 LDB: Largest compute 98 load 0.042858 is 14.3% of average load 0.299876 LDB: Average compute 0.010264 is 3.4% of average load 0.299876 LDB: TIME 38607.2 LOAD: AVG 0.299876 MAX 0.325955 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38607.2 LOAD: AVG 0.299876 MAX 0.325955 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38607.2 LOAD: AVG 0.299876 MAX 0.316344 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38607.2 LDB: =============== DONE WITH MIGRATION ================ 38607.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47022500 -174.937 151.818 -11.8243 151.818 -599.747 246.028 -11.8243 246.028 111.192 GPRESSURE: 47022500 -165.89 79.722 32.1866 40.3437 -439.625 240.919 17.2468 221.957 40.6039 PRESSAVG: 47022500 53.0002 3.33815 6.96467 3.33815 -26.1449 35.3719 6.96467 35.3719 8.24261 GPRESSAVG: 47022500 53.6423 4.46849 7.43117 4.05295 -25.7932 36.6239 8.32452 33.8236 7.64762 TIMING: 47022500 CPU: 38606.6, 0.00846214/step Wall: 38606.6, 0.00846214/step, 6.9989 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47022500 1877.3201 10420.5513 6813.9958 88.3444 -67819.7629 -662.5778 0.0000 0.0000 21778.5644 -27503.5647 307.8114 -49282.1291 -27340.7361 309.1162 -221.1638 -188.3036 311680.7789 11.6993 11.8322 PRESSURE: 47023000 -528.384 88.9847 -24.4245 88.9847 -284.742 -149.316 -24.4245 -149.316 -619.081 GPRESSURE: 47023000 -416.195 63.0121 -52.6193 -1.3014 -312.171 -159.31 -47.1162 -229.873 -626.308 PRESSAVG: 47023000 19.4438 -13.0767 -26.6052 -13.0767 -45.4736 89.8159 -26.6052 89.8159 -32.4433 GPRESSAVG: 47023000 17.2537 -14.407 -26.8605 -14.2295 -45.1712 87.7658 -25.1922 91.8341 -31.1247 TIMING: 47023000 CPU: 38610.8, 0.00841459/step Wall: 38610.8, 0.00841459/step, 6.9584 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47023000 1901.1519 10356.0053 6815.0516 79.2787 -67873.8350 -523.6999 0.0000 0.0000 22081.8891 -27164.1583 312.0985 -49246.0473 -26991.4828 308.9883 -477.4023 -451.5581 312108.8154 -19.4911 -19.6807 PRESSURE: 47023500 -366.123 221.694 80.3905 221.694 218.643 612.232 80.3905 612.232 -381.006 GPRESSURE: 47023500 -278.729 207.503 164.006 270.532 161.666 559.162 -1.41996 503.249 -379.835 PRESSAVG: 47023500 -3.75001 -42.7076 6.92506 -42.7076 8.34856 83.9478 6.92506 83.9478 -12.923 GPRESSAVG: 47023500 -2.96712 -44.1773 5.0009 -41.84 9.60076 84.9493 4.79109 82.355 -13.9962 TIMING: 47023500 CPU: 38615, 0.00845629/step Wall: 38615, 0.00845629/step, 6.9917 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47023500 1910.1014 10488.6433 6800.1789 85.6254 -67828.2230 -599.3931 0.0000 0.0000 22009.0945 -27133.9726 311.0697 -49143.0671 -26958.9043 310.8502 -176.1618 -165.6325 310720.7929 -2.7748 -2.4542 LDB: ============= START OF LOAD BALANCING ============== 38620.4 LDB: ============== END OF LOAD BALANCING =============== 38620.4 LDB: =============== DONE WITH MIGRATION ================ 38620.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38620.7 LDB: Largest compute 145 load 0.042683 is 14.3% of average load 0.299043 LDB: Average compute 0.010219 is 3.4% of average load 0.299043 LDB: TIME 38620.7 LOAD: AVG 0.299043 MAX 0.322445 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38620.7 LOAD: AVG 0.299043 MAX 0.322445 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38620.7 LOAD: AVG 0.299043 MAX 0.314615 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38620.7 LDB: =============== DONE WITH MIGRATION ================ 38620.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47024000 178.537 -50.7373 -394.382 -50.7373 -338.943 20.049 -394.382 20.049 -28.7389 GPRESSURE: 47024000 39.1779 87.606 -427.286 -17.0888 -179.087 -75.3834 -413.323 292.04 -29.5601 PRESSAVG: 47024000 -45.9331 -6.9906 -17.6241 -6.9906 25.1788 77.805 -17.6241 77.805 14.1872 GPRESSAVG: 47024000 -46.3868 -7.52341 -18.3816 -7.53974 23.8042 76.8032 -16.382 79.996 14.8044 TIMING: 47024000 CPU: 38619.3, 0.00847804/step Wall: 38619.3, 0.00847804/step, 7.00851 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47024000 1911.7645 10356.4700 6808.6245 90.3392 -67727.5549 -642.3666 0.0000 0.0000 21917.3019 -27285.4214 309.7723 -49202.7233 -27117.3413 311.1477 -63.0484 -56.4896 311237.7367 -2.1890 -2.5927 PRESSURE: 47024500 593.676 263.549 113.741 263.549 243.673 542.496 113.741 542.496 475.181 GPRESSURE: 47024500 663.754 298.523 213.679 -30.1602 172.729 527.354 -10.6469 596.042 558.751 PRESSAVG: 47024500 -68.1973 7.57421 9.17322 7.57421 23.9433 -8.75183 9.17322 -8.75183 -16.5055 GPRESSAVG: 47024500 -67.0522 5.85595 10.5786 6.66334 23.2075 -8.55686 9.38505 -9.09686 -16.783 TIMING: 47024500 CPU: 38623.5, 0.00838838/step Wall: 38623.5, 0.00838838/step, 6.93323 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47024500 1879.4849 10326.1211 6780.9363 82.7305 -67738.6256 -473.2882 0.0000 0.0000 21762.0633 -27380.5777 307.5782 -49142.6410 -27213.9845 310.0944 437.5101 465.0783 310609.5949 -20.2532 -20.2092 WRITING COORDINATES TO DCD FILE AT STEP 47025000 WRITING COORDINATES TO RESTART FILE AT STEP 47025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47025000 -241.157 -54.0333 -3.67981 -54.0333 -1071.92 244.801 -3.67981 244.801 686.7 GPRESSURE: 47025000 -195.123 0.0731268 -86.6986 -68.9348 -1015.25 136.692 8.00427 271.168 650.523 PRESSAVG: 47025000 -8.12663 -31.3969 -45.3876 -31.3969 -16.0257 8.88507 -45.3876 8.88507 18.149 GPRESSAVG: 47025000 -10.1497 -31.8729 -48.4248 -30.778 -14.5383 9.04126 -46.0146 9.71792 17.9611 TIMING: 47025000 CPU: 38627.7, 0.00840156/step Wall: 38627.7, 0.00840156/step, 6.94295 hours remaining, 3875.371094 MB of memory 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 1885.2419 10338.3501 6871.7264 75.0582 -67697.4109 -616.4676 0.0000 0.0000 21803.1537 -27340.3482 308.1590 -49143.5019 -27162.4756 309.9629 -208.7936 -186.6180 311020.9951 -2.0011 -2.2423 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47025000 PRESSURE: 47025500 293.036 -73.2113 23.069 -73.2113 88.6862 11.9598 23.069 11.9598 475.455 GPRESSURE: 47025500 219.092 -221.724 66.3531 147.587 138.677 143.831 -120.707 236.899 553.93 PRESSAVG: 47025500 -32.2373 -13.9311 -8.49104 -13.9311 9.61274 -32.6769 -8.49104 -32.6769 -2.41789 GPRESSAVG: 47025500 -31.3299 -13.1057 -6.89816 -12.4963 7.81714 -33.3096 -9.66544 -33.0691 -3.07618 TIMING: 47025500 CPU: 38631.8, 0.0083806/step Wall: 38631.8, 0.0083806/step, 6.92447 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47025500 1812.5000 10441.5361 6813.7314 75.6935 -68177.8759 -257.3149 0.0000 0.0000 21976.4100 -27315.3199 310.6077 -49291.7298 -27143.6516 309.7703 285.7256 303.8998 310905.5159 -8.3475 -8.8630 LDB: ============= START OF LOAD BALANCING ============== 38633.8 LDB: ============== END OF LOAD BALANCING =============== 38633.8 LDB: =============== DONE WITH MIGRATION ================ 38633.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38634.2 LDB: Largest compute 145 load 0.045398 is 15.2% of average load 0.299356 LDB: Average compute 0.010222 is 3.4% of average load 0.299356 LDB: TIME 38634.2 LOAD: AVG 0.299356 MAX 0.327303 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38634.2 LOAD: AVG 0.299356 MAX 0.327303 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38634.2 LOAD: AVG 0.299356 MAX 0.315265 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38634.2 LDB: =============== DONE WITH MIGRATION ================ 38634.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47026000 213.815 -315.311 -81.9937 -315.311 215.915 -224.949 -81.9937 -224.949 409.262 GPRESSURE: 47026000 351.198 -200.486 1.86374 -195.921 216.311 -201.933 -121.817 -229.81 335.364 PRESSAVG: 47026000 14.7914 -63.3106 -33.9057 -63.3106 -7.93181 -21.0687 -33.9057 -21.0687 6.22319 GPRESSAVG: 47026000 15.2946 -64.7006 -33.7659 -62.5292 -9.18844 -19.5189 -32.6841 -21.4232 6.1088 TIMING: 47026000 CPU: 38636.1, 0.00843662/step Wall: 38636.1, 0.00843662/step, 6.96959 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47026000 1822.4991 10270.7684 6815.4470 78.3074 -67704.2314 -559.4310 0.0000 0.0000 21922.3747 -27354.2658 309.8440 -49276.6405 -27182.9106 309.6915 279.6644 300.9576 310855.8869 4.3609 4.0717 PRESSURE: 47026500 -353.14 318.591 -84.0816 318.591 22.2911 77.1806 -84.0816 77.1806 124.274 GPRESSURE: 47026500 -294.597 247.122 -152.066 284.282 64.3062 166.373 -52.405 -9.31839 149.414 PRESSAVG: 47026500 -24.0414 -27.7997 5.02442 -27.7997 48.1547 17.2436 5.02442 17.2436 -16.4121 GPRESSAVG: 47026500 -24.6731 -26.333 5.4862 -30.5014 48.1189 15.0642 3.61031 16.1773 -15.4596 TIMING: 47026500 CPU: 38640.3, 0.00846624/step Wall: 38640.3, 0.00846624/step, 6.99288 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47026500 1844.9619 10223.1430 6801.9913 86.5521 -67718.1365 -573.8761 0.0000 0.0000 22059.1883 -27276.1761 311.7777 -49335.3644 -27102.4632 309.2205 -68.8584 -26.9590 311509.9026 2.5671 2.6620 PRESSURE: 47027000 -481.649 6.86959 76.2775 6.86959 162.546 -152.225 76.2775 -152.225 -318.492 GPRESSURE: 47027000 -456.8 42.1945 85.3324 119.19 247.689 -172.636 -107.691 -190.98 -310.687 PRESSAVG: 47027000 -2.28626 16.8627 -4.58932 16.8627 6.72799 13.9922 -4.58932 13.9922 10.3725 GPRESSAVG: 47027000 -3.35578 14.0227 -3.61419 15.092 5.11372 13.8115 -5.68927 14.0452 9.48497 TIMING: 47027000 CPU: 38644.5, 0.00845011/step Wall: 38644.5, 0.00845011/step, 6.97838 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47027000 1842.3150 10276.2363 6841.7167 78.4294 -67478.9733 -694.7463 0.0000 0.0000 22072.4430 -27062.5791 311.9650 -49135.0221 -26889.0659 310.8682 -212.5319 -173.2658 311388.2906 4.9381 3.7476 LDB: ============= START OF LOAD BALANCING ============== 38647.3 LDB: ============== END OF LOAD BALANCING =============== 38647.3 LDB: =============== DONE WITH MIGRATION ================ 38647.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38647.7 LDB: Largest compute 2939 load 0.043604 is 14.5% of average load 0.299808 LDB: Average compute 0.010208 is 3.4% of average load 0.299808 LDB: TIME 38647.7 LOAD: AVG 0.299808 MAX 0.327677 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38647.7 LOAD: AVG 0.299808 MAX 0.327677 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38647.7 LOAD: AVG 0.299808 MAX 0.31553 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38647.7 LDB: =============== DONE WITH MIGRATION ================ 38647.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47027500 -347.146 -540.108 276.741 -540.108 589.053 229.45 276.741 229.45 -140.687 GPRESSURE: 47027500 -199.953 -509.537 371.837 -442.282 688.196 5.39324 75.4397 281.789 -329.955 PRESSAVG: 47027500 -15.9966 -59.1277 -4.35073 -59.1277 44.2327 22.95 -4.35073 22.95 8.46782 GPRESSAVG: 47027500 -17.0853 -57.4967 -5.16606 -58.5481 46.6113 22.6582 -5.80484 22.8262 8.56028 TIMING: 47027500 CPU: 38648.7, 0.00845258/step Wall: 38648.7, 0.00845258/step, 6.97924 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47027500 1887.6935 10357.0811 6766.3875 75.3861 -67373.0629 -799.9803 0.0000 0.0000 21855.9955 -27230.4994 308.9058 -49086.4949 -27069.5633 311.3961 33.7399 52.7628 311483.4831 12.2346 12.6954 PRESSURE: 47028000 294.974 -76.9679 240.213 -76.9679 -430.554 -216.286 240.213 -216.286 439.953 GPRESSURE: 47028000 204.533 62.075 319.739 -180.3 -294.793 -200.619 96.594 -191.466 408.933 PRESSAVG: 47028000 -10.9113 -44.3851 4.09461 -44.3851 -72.06 -26.3992 4.09461 -26.3992 6.12871 GPRESSAVG: 47028000 -10.8897 -43.999 4.00161 -47.9028 -72.0725 -26.0509 4.17522 -27.3626 5.77478 TIMING: 47028000 CPU: 38653, 0.00847144/step Wall: 38653, 0.00847144/step, 6.99364 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47028000 1839.8785 10367.9204 6809.7083 65.2759 -67590.9689 -542.6351 0.0000 0.0000 21954.4794 -27096.3414 310.2978 -49050.8208 -26930.6723 310.5939 101.4575 106.2244 311784.4024 -25.6142 -25.7292 PRESSURE: 47028500 -125.395 162.931 -112.406 162.931 643.804 35.7421 -112.406 35.7421 1027.58 GPRESSURE: 47028500 -97.684 138.498 -163.291 307.823 787.881 108.454 -175.451 -34.541 866.959 PRESSAVG: 47028500 -42.106 -20.3385 -72.5284 -20.3385 79.6177 -37.0998 -72.5284 -37.0998 -23.1637 GPRESSAVG: 47028500 -41.4372 -20.1098 -71.8028 -20.0504 82.146 -36.6779 -71.9603 -37.655 -24.0161 TIMING: 47028500 CPU: 38657.2, 0.00845384/step Wall: 38657.2, 0.00845384/step, 6.97794 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47028500 1848.6142 10492.8734 6803.4775 85.0802 -67897.9914 -531.8385 0.0000 0.0000 21958.8531 -27240.9315 310.3596 -49199.7846 -27069.3404 310.9592 515.3298 519.0518 311210.8371 4.7827 5.5642 LDB: ============= START OF LOAD BALANCING ============== 38660.9 LDB: ============== END OF LOAD BALANCING =============== 38660.9 LDB: =============== DONE WITH MIGRATION ================ 38660.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38661.2 LDB: Largest compute 2970 load 0.040607 is 13.5% of average load 0.299796 LDB: Average compute 0.010255 is 3.4% of average load 0.299796 LDB: TIME 38661.2 LOAD: AVG 0.299796 MAX 0.321483 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38661.2 LOAD: AVG 0.299796 MAX 0.321483 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38661.2 LOAD: AVG 0.299796 MAX 0.31622 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38661.2 LDB: =============== DONE WITH MIGRATION ================ 38661.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47029000 -53.5091 180.299 -435.999 180.299 211.568 608.974 -435.999 608.974 547.419 GPRESSURE: 47029000 9.94456 266.267 -291.117 147.679 225.493 497.261 -422.322 733.116 498.92 PRESSAVG: 47029000 -68.2756 -32.655 -28.3657 -32.655 112.186 -54.9629 -28.3657 -54.9629 20.3984 GPRESSAVG: 47029000 -66.3513 -32.2727 -28.2715 -31.1041 108.075 -54.4321 -27.4358 -57.026 19.6818 TIMING: 47029000 CPU: 38661.4, 0.00845271/step Wall: 38661.4, 0.00845271/step, 6.97584 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47029000 1869.7983 10369.6197 6814.0279 83.7195 -68121.8946 -411.2991 0.0000 0.0000 22019.3516 -27376.6766 311.2146 -49396.0282 -27198.6537 310.2027 235.1593 244.7859 309503.5756 21.4362 20.4683 PRESSURE: 47029500 255.307 -94.7821 -139.546 -94.7821 39.6459 -84.413 -139.546 -84.413 387.489 GPRESSURE: 47029500 186.383 -255.723 -126.203 8.58568 305.682 -83.6684 140.976 0.305015 283.701 PRESSAVG: 47029500 13.4684 9.86771 -36.9964 9.86771 28.5955 -10.1655 -36.9964 -10.1655 -22.4775 GPRESSAVG: 47029500 12.5197 8.95775 -39.1887 7.71296 29.3964 -10.4527 -38.632 -11.7709 -22.1069 TIMING: 47029500 CPU: 38665.7, 0.00849128/step Wall: 38665.7, 0.00849128/step, 7.00649 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47029500 1800.9725 10345.3888 6781.3577 90.1681 -67978.0667 -358.1754 0.0000 0.0000 21849.8854 -27468.4697 308.8195 -49318.3551 -27300.3734 308.9178 227.4807 258.5887 311322.4379 6.5288 6.6031 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 326.192 10.8186 -453.442 10.8186 210.169 -244.119 -453.442 -244.119 352.462 GPRESSURE: 47030000 414.756 13.4462 -388.588 -147.455 105.371 -118.597 -310.278 -164.911 371.683 PRESSAVG: 47030000 24.6709 12.2799 -50.3355 12.2799 28.0019 -4.03303 -50.3355 -4.03303 15.9619 GPRESSAVG: 47030000 25.6629 12.0967 -49.8497 12.4315 26.8987 -2.86008 -51.2891 -4.18047 14.7431 TIMING: 47030000 CPU: 38669.9, 0.00848123/step Wall: 38669.9, 0.00848123/step, 6.99701 hours remaining, 3875.371094 MB of memory 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 1898.0309 10515.7698 6789.8710 86.4787 -67874.9771 -601.4289 0.0000 0.0000 21926.0656 -27260.1900 309.8962 -49186.2555 -27086.0673 310.0408 296.2744 297.2697 310359.2638 22.8783 22.4349 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47030000 LDB: ============= START OF LOAD BALANCING ============== 38674.5 LDB: ============== END OF LOAD BALANCING =============== 38674.5 LDB: =============== DONE WITH MIGRATION ================ 38674.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38674.8 LDB: Largest compute 2970 load 0.046082 is 15.3% of average load 0.300337 LDB: Average compute 0.010255 is 3.4% of average load 0.300337 LDB: TIME 38674.8 LOAD: AVG 0.300337 MAX 0.331493 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38674.8 LOAD: AVG 0.300337 MAX 0.331493 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38674.8 LOAD: AVG 0.300337 MAX 0.316837 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38674.8 LDB: =============== DONE WITH MIGRATION ================ 38674.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47030500 431.953 17.3209 102.879 17.3209 277.909 76.3069 102.879 76.3069 292.272 GPRESSURE: 47030500 442.214 15.3807 190.22 -61.8552 205.309 -10.8923 8.24865 63.7311 394.182 PRESSAVG: 47030500 15.933 -40.3616 19.7642 -40.3616 2.48296 -13.0819 19.7642 -13.0819 -14.0918 GPRESSAVG: 47030500 15.1606 -38.489 17.5239 -39.9899 2.77315 -12.1264 19.2561 -13.1297 -12.6901 TIMING: 47030500 CPU: 38674.2, 0.00853245/step Wall: 38674.2, 0.00853245/step, 7.03809 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47030500 1850.1193 10338.8120 6817.0057 88.8154 -68000.7358 -513.4448 0.0000 0.0000 21828.4199 -27591.0084 308.5161 -49419.4283 -27418.5316 310.2060 334.0449 347.2351 310295.4182 1.4414 1.7479 PRESSURE: 47031000 -95.9144 22.8243 -177.37 22.8243 -159.359 -10.577 -177.37 -10.577 -267.488 GPRESSURE: 47031000 -5.65976 -45.2299 -254.036 9.93839 -256.288 86.78 -273.425 -11.443 -192.261 PRESSAVG: 47031000 95.2354 -9.31102 -18.578 -9.31102 -58.2635 -4.74439 -18.578 -4.74439 -6.20589 GPRESSAVG: 47031000 94.7904 -11.4507 -17.3067 -8.73926 -57.5233 -4.68187 -19.0217 -4.74583 -5.87584 TIMING: 47031000 CPU: 38678.4, 0.00842451/step Wall: 38678.4, 0.00842451/step, 6.94788 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47031000 1847.9942 10220.4380 6804.7223 84.0696 -67974.6721 -516.3653 0.0000 0.0000 21731.5679 -27802.2453 307.1472 -49533.8133 -27620.6572 307.9368 -174.2539 -151.4031 310485.4900 10.2553 10.4637 PRESSURE: 47031500 78.845 -243.47 51.0916 -243.47 452.052 4.99297 51.0916 4.99297 84.6175 GPRESSURE: 47031500 299.122 -267.881 195.168 -358.404 285.12 102.425 -102.752 116.176 95.095 PRESSAVG: 47031500 12.8596 -15.7381 -80.5054 -15.7381 -27.1516 -53.5714 -80.5054 -53.5714 -2.9205 GPRESSAVG: 47031500 13.6387 -17.4727 -79.4884 -15.2033 -27.0435 -53.8653 -80.9651 -52.0573 -2.92238 TIMING: 47031500 CPU: 38682.6, 0.00845501/step Wall: 38682.6, 0.00845501/step, 6.97186 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47031500 1927.0777 10389.5117 6791.1107 100.1709 -68437.2967 -239.1924 0.0000 0.0000 21843.6699 -27624.9482 308.7316 -49468.6181 -27453.8818 307.7602 205.1715 226.4457 310434.8700 -5.7375 -5.4424 LDB: ============= START OF LOAD BALANCING ============== 38688 LDB: ============== END OF LOAD BALANCING =============== 38688 LDB: =============== DONE WITH MIGRATION ================ 38688 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38688.3 LDB: Largest compute 2970 load 0.044003 is 14.7% of average load 0.300104 LDB: Average compute 0.010223 is 3.4% of average load 0.300104 LDB: TIME 38688.3 LOAD: AVG 0.300104 MAX 0.328019 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38688.3 LOAD: AVG 0.300104 MAX 0.328019 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38688.3 LOAD: AVG 0.300104 MAX 0.316545 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38688.3 LDB: =============== DONE WITH MIGRATION ================ 38688.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47032000 -401.905 168.328 -80.6732 168.328 510.803 -84.7521 -80.6732 -84.7521 873.854 GPRESSURE: 47032000 -261.789 125.83 -253.986 48.1497 574.088 16.6419 91.9151 17.7116 725.007 PRESSAVG: 47032000 93.3335 29.7936 -59.1329 29.7936 -61.8628 43.6275 -59.1329 43.6275 -3.42709 GPRESSAVG: 47032000 95.6655 31.778 -58.8862 30.1814 -61.4111 42.5889 -56.8658 42.9002 -4.59958 TIMING: 47032000 CPU: 38686.9, 0.0084831/step Wall: 38686.9, 0.0084831/step, 6.99384 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47032000 1846.8144 10491.8790 6792.4382 86.5369 -67782.9702 -573.6689 0.0000 0.0000 21965.4987 -27173.4719 310.4535 -49138.9705 -27001.3561 309.2700 327.5838 345.7688 311340.2811 9.3479 9.8849 PRESSURE: 47032500 128.866 -121.173 -325.324 -121.173 -95.9522 681.922 -325.324 681.922 -223.107 GPRESSURE: 47032500 -5.01192 -108.114 -315.615 16.896 -38.239 576.628 -265.227 534.231 -124.052 PRESSAVG: 47032500 49.5292 66.9666 -30.2676 66.9666 -71.7018 -2.58472 -30.2676 -2.58472 7.14195 GPRESSAVG: 47032500 47.7028 67.3283 -30.6842 68.2709 -73.5869 -1.49638 -31.8543 -1.72429 7.55674 TIMING: 47032500 CPU: 38691.1, 0.00849523/step Wall: 38691.1, 0.00849523/step, 7.00266 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47032500 1923.4965 10303.0527 6784.3757 91.9569 -67662.1436 -590.3298 0.0000 0.0000 22024.6004 -27124.9913 311.2888 -49149.5916 -26956.0591 310.5233 -63.3977 -55.7675 311341.6821 -5.0102 -6.1091 PRESSURE: 47033000 -190.49 18.2675 49.8236 18.2675 -343.369 -131.577 49.8236 -131.577 -105.497 GPRESSURE: 47033000 30.9171 23.803 -60.7929 -78.3444 -433.086 -199.446 -1.70653 -163.599 -224.872 PRESSAVG: 47033000 89.9317 53.7272 -24.0617 53.7272 -88.372 -9.11061 -24.0617 -9.11061 24.1753 GPRESSAVG: 47033000 91.8518 55.6059 -24.3068 50.6983 -89.4319 -10.768 -22.899 -9.13733 23.5763 TIMING: 47033000 CPU: 38695.3, 0.00845023/step Wall: 38695.3, 0.00845023/step, 6.96439 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47033000 1837.8921 10319.0391 6809.4932 82.3611 -67562.3604 -707.8600 0.0000 0.0000 21926.4395 -27294.9954 309.9015 -49221.4349 -27112.8881 311.5195 -213.1186 -209.0134 311671.4952 8.5783 8.6654 PRESSURE: 47033500 404.772 -184.828 -367.683 -184.828 24.3749 -63.9399 -367.683 -63.9399 -208.041 GPRESSURE: 47033500 424.645 -466.556 -400.244 8.60313 107.43 -88.4211 -305.556 -91.9216 -264.151 PRESSAVG: 47033500 75.7757 44.0466 -33.8159 44.0466 -9.03701 20.0995 -33.8159 20.0995 29.9705 GPRESSAVG: 47033500 74.5737 41.5179 -34.3032 46.7431 -10.5938 18.393 -34.3131 20.6796 30.3551 TIMING: 47033500 CPU: 38699.6, 0.00842714/step Wall: 38699.6, 0.00842714/step, 6.94419 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47033500 1858.0706 10368.0146 6854.2970 83.6010 -67800.0676 -599.0884 0.0000 0.0000 21881.1635 -27354.0093 309.2615 -49235.1728 -27176.5401 309.5178 73.7018 89.3080 310728.9371 32.2364 31.4450 LDB: ============= START OF LOAD BALANCING ============== 38701.5 LDB: ============== END OF LOAD BALANCING =============== 38701.5 LDB: =============== DONE WITH MIGRATION ================ 38701.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38701.9 LDB: Largest compute 2970 load 0.043080 is 14.3% of average load 0.300459 LDB: Average compute 0.010218 is 3.4% of average load 0.300459 LDB: TIME 38701.9 LOAD: AVG 0.300459 MAX 0.32953 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38701.9 LOAD: AVG 0.300459 MAX 0.32953 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38701.9 LOAD: AVG 0.300459 MAX 0.316706 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38701.9 LDB: =============== DONE WITH MIGRATION ================ 38701.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47034000 -198.597 78.4108 193.542 78.4108 82.3055 45.9226 193.542 45.9226 42.9708 GPRESSURE: 47034000 -165.854 49.2493 292.461 132.648 188.915 245.865 405.685 -1.89036 22.1805 PRESSAVG: 47034000 35.6636 -3.28838 -25.4894 -3.28838 -37.6917 20.0502 -25.4894 20.0502 -4.83173 GPRESSAVG: 47034000 35.3482 -3.03677 -24.0483 -2.56747 -36.6069 21.9801 -24.6812 22.2431 -5.91568 TIMING: 47034000 CPU: 38703.8, 0.0084277/step Wall: 38703.8, 0.0084277/step, 6.94349 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47034000 1851.8714 10407.8050 6821.9448 78.3170 -67971.4232 -507.1309 0.0000 0.0000 21894.1590 -27424.4568 309.4452 -49318.6158 -27248.6871 309.6859 -24.4401 15.0804 310444.5276 -2.2866 -2.3915 PRESSURE: 47034500 25.8134 56.0176 178.908 56.0176 554.185 85.2218 178.908 85.2218 -22.2547 GPRESSURE: 47034500 175.407 89.6774 274.836 -70.9951 472.379 22.9888 225.143 120.351 -83.6764 PRESSAVG: 47034500 -8.64472 -10.273 12.9263 -10.273 14.0919 -15.7295 12.9263 -15.7295 -9.14181 GPRESSAVG: 47034500 -9.41004 -9.12553 12.418 -10.4506 13.5561 -16.1716 12.3786 -14.9844 -9.74908 TIMING: 47034500 CPU: 38708, 0.00849445/step Wall: 38708, 0.00849445/step, 6.9973 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47034500 1857.6842 10352.8740 6758.0425 84.4556 -68021.3898 -419.1979 0.0000 0.0000 21811.3783 -27576.1530 308.2752 -49387.5313 -27408.8526 310.0285 185.9144 188.0367 310540.8381 -1.2316 -1.8677 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 -152.054 -627.836 -49.1238 -627.836 -256.763 -365.45 -49.1238 -365.45 360.911 GPRESSURE: 47035000 -231.362 -589.959 -105.947 -537.12 -204.587 -411.921 -36.8958 -262.795 416.197 PRESSAVG: 47035000 -44.6288 -20.5544 -6.95013 -20.5544 12.3137 79.7604 -6.95013 79.7604 16.9533 GPRESSAVG: 47035000 -45.2732 -19.6366 -6.80559 -20.6734 12.3239 79.4658 -8.20648 79.1894 18.6859 TIMING: 47035000 CPU: 38712.3, 0.00850518/step Wall: 38712.3, 0.00850518/step, 7.00496 hours remaining, 3875.371094 MB of memory 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 1897.2739 10465.9983 6810.9183 72.8768 -67567.8375 -761.8201 0.0000 0.0000 21845.5877 -27237.0027 308.7587 -49082.5903 -27068.1500 310.5342 -15.9686 -6.5841 310451.9762 -5.1206 -4.7545 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47035000 LDB: ============= START OF LOAD BALANCING ============== 38715.1 LDB: ============== END OF LOAD BALANCING =============== 38715.1 LDB: =============== DONE WITH MIGRATION ================ 38715.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38715.4 LDB: Largest compute 145 load 0.043029 is 14.3% of average load 0.300791 LDB: Average compute 0.010236 is 3.4% of average load 0.300791 LDB: TIME 38715.4 LOAD: AVG 0.300791 MAX 0.323861 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38715.4 LOAD: AVG 0.300791 MAX 0.323861 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38715.4 LOAD: AVG 0.300791 MAX 0.317194 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38715.4 LDB: =============== DONE WITH MIGRATION ================ 38715.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47035500 437.42 78.7423 156.752 78.7423 -224.396 -115.393 156.752 -115.393 -924.837 GPRESSURE: 47035500 321.706 107.963 -27.2623 92.1447 -216.221 -155.336 63.3631 12.6757 -730.984 PRESSAVG: 47035500 21.1874 -36.1252 -12.3309 -36.1252 -9.34424 -59.0124 -12.3309 -59.0124 -7.46126 GPRESSAVG: 47035500 21.4708 -38.3126 -12.2495 -37.8947 -6.79497 -58.4038 -13.3539 -59.4859 -7.48449 TIMING: 47035500 CPU: 38716.5, 0.00847342/step Wall: 38716.5, 0.00847342/step, 6.97763 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47035500 1919.8957 10395.8426 6782.6706 90.3637 -67602.4740 -735.7908 0.0000 0.0000 21775.7009 -27373.7912 307.7710 -49149.4921 -27211.1076 310.4742 -237.2712 -208.4998 310325.8512 1.4606 2.3971 PRESSURE: 47036000 -359.828 -285.101 -124.428 -285.101 -6.84288 30.0458 -124.428 30.0458 -590.122 GPRESSURE: 47036000 -278.29 -105.649 -67.008 -69.8993 -87.6279 31.2185 -116.196 136.307 -529.258 PRESSAVG: 47036000 -11.8159 -10.9732 -75.2249 -10.9732 16.1807 -5.81256 -75.2249 -5.81256 -12.2928 GPRESSAVG: 47036000 -11.383 -9.29074 -76.1997 -8.42699 15.696 -3.48621 -76.3531 -7.28565 -13.0956 TIMING: 47036000 CPU: 38720.7, 0.00846338/step Wall: 38720.7, 0.00846338/step, 6.96818 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47036000 1904.2284 10415.6389 6826.4502 80.5121 -67812.2923 -702.8895 0.0000 0.0000 21966.5021 -27321.8501 310.4677 -49288.3522 -27162.5000 309.5282 -318.9307 -298.3920 309920.2082 -2.6427 -2.9275 PRESSURE: 47036500 -663.769 -94.8316 98.3908 -94.8316 -347.907 109.411 98.3908 109.411 -590.668 GPRESSURE: 47036500 -715.452 -115.306 86.176 87.7789 -175.471 173.779 -1.15874 280.608 -651.041 PRESSAVG: 47036500 -72.6776 -47.318 -39.2504 -47.318 72.122 -4.53181 -39.2504 -4.53181 17.053 GPRESSAVG: 47036500 -72.2758 -49.4821 -39.2963 -46.6013 71.3845 -4.64593 -38.7912 -7.55027 17.0296 TIMING: 47036500 CPU: 38725, 0.0084965/step Wall: 38725, 0.0084965/step, 6.99427 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47036500 1889.0226 10299.1586 6820.0048 94.3246 -67540.6075 -614.3037 0.0000 0.0000 22001.7672 -27050.6334 310.9661 -49052.4006 -26873.2041 311.4124 -534.1148 -513.9882 311508.2683 5.4992 5.3794 LDB: ============= START OF LOAD BALANCING ============== 38728.7 LDB: ============== END OF LOAD BALANCING =============== 38728.7 LDB: =============== DONE WITH MIGRATION ================ 38728.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38729 LDB: Largest compute 1480 load 0.042591 is 14.1% of average load 0.301035 LDB: Average compute 0.010273 is 3.4% of average load 0.301035 LDB: TIME 38729 LOAD: AVG 0.301035 MAX 0.330909 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38729 LOAD: AVG 0.301035 MAX 0.330909 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38729 LOAD: AVG 0.301035 MAX 0.316627 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38729 LDB: =============== DONE WITH MIGRATION ================ 38729 Info: useSync: 1 useProxySync: 0 PRESSURE: 47037000 238.685 -48.086 11.529 -48.086 103.48 -136.21 11.529 -136.21 286.744 GPRESSURE: 47037000 168.266 -39.3472 84.9086 58.3268 240.544 -21.9199 144.861 -60.1852 256.95 PRESSAVG: 47037000 -34.7917 50.4381 -55.577 50.4381 84.0471 -27.5016 -55.577 -27.5016 11.4101 GPRESSAVG: 47037000 -33.9223 51.0006 -55.5026 49.0747 86.3071 -27.4748 -55.1961 -28.7244 9.80164 TIMING: 47037000 CPU: 38729.2, 0.00851274/step Wall: 38729.2, 0.00851274/step, 7.00646 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47037000 1858.5487 10228.6950 6803.4655 95.5105 -67777.9979 -727.7299 0.0000 0.0000 22060.6502 -27458.8579 311.7983 -49519.5081 -27277.2486 311.3182 209.6364 221.9203 309660.3664 20.2218 20.7288 PRESSURE: 47037500 -872.956 189.375 5.03462 189.375 353.781 431.711 5.03462 431.711 -183.229 GPRESSURE: 47037500 -667.07 251.656 -9.93149 132.874 295.907 416.878 -198.75 141.049 -271.903 PRESSAVG: 47037500 -28.1776 43.1767 -21.3531 43.1767 15.2565 -32.4101 -21.3531 -32.4101 3.30013 GPRESSAVG: 47037500 -26.9194 42.3266 -21.0268 42.3624 15.4377 -35.0432 -20.7619 -31.5183 1.97215 TIMING: 47037500 CPU: 38733.5, 0.00849702/step Wall: 38733.5, 0.00849702/step, 6.99234 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47037500 1909.7078 10412.9313 6742.7629 81.8378 -67624.0147 -692.7546 0.0000 0.0000 21899.8301 -27269.6995 309.5254 -49169.5296 -27093.1552 309.4193 -234.1348 -214.3552 311249.0807 -3.2070 -3.1699 PRESSURE: 47038000 -471.535 -3.09334 26.743 -3.09334 -739.178 -106.19 26.743 -106.19 -406.983 GPRESSURE: 47038000 -534.715 -140.767 -73.0428 -17.5844 -692.007 -87.4662 -11.111 -74.1773 -316.413 PRESSAVG: 47038000 -60.2257 45.8685 -36.6048 45.8685 -1.6784 48.1986 -36.6048 48.1986 -26.5152 GPRESSAVG: 47038000 -59.4617 44.2701 -36.9993 46.2095 -1.21959 49.4363 -38.3485 47.0211 -27.643 TIMING: 47038000 CPU: 38737.7, 0.0085061/step Wall: 38737.7, 0.0085061/step, 6.99863 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47038000 1881.0005 10427.8610 6747.6548 87.1065 -67486.1166 -732.8068 0.0000 0.0000 21917.8212 -27157.4795 309.7796 -49075.3006 -26982.0953 310.5223 -539.2319 -514.3783 310854.5124 -29.4731 -29.4414 LDB: ============= START OF LOAD BALANCING ============== 38742.3 LDB: ============== END OF LOAD BALANCING =============== 38742.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 38742.3 LDB: ============= START OF LOAD BALANCING ============== 38742.6 LDB: Largest compute 145 load 0.044201 is 14.7% of average load 0.300803 LDB: Average compute 0.010276 is 3.4% of average load 0.300803 LDB: TIME 38742.6 LOAD: AVG 0.300803 MAX 0.331094 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38742.6 LOAD: AVG 0.300803 MAX 0.331094 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38742.6 LOAD: AVG 0.300803 MAX 0.317086 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38742.6 LDB: =============== DONE WITH MIGRATION ================ 38742.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47038500 -205.214 87.3158 -96.4797 87.3158 -178.263 -230.525 -96.4797 -230.525 150.585 GPRESSURE: 47038500 34.491 104.989 -17.8934 177.103 -206.921 -69.6681 -0.438107 -407.385 32.9145 PRESSAVG: 47038500 -40.2625 53.1296 10.7721 53.1296 88.8926 -9.44949 10.7721 -9.44949 2.40127 GPRESSAVG: 47038500 -39.9302 51.5323 12.0078 50.6211 86.3097 -8.68135 10.7156 -10.3304 2.42207 TIMING: 47038500 CPU: 38742, 0.00850985/step Wall: 38742, 0.00850985/step, 7.00054 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47038500 1859.5449 10342.0059 6816.0758 76.9180 -67597.6957 -603.2679 0.0000 0.0000 22031.8506 -27074.5685 311.3913 -49106.4191 -26896.9943 312.1519 -77.6304 -46.5051 310917.0870 17.0105 16.2672 PRESSURE: 47039000 23.0101 -91.5949 -233.605 -91.5949 227.487 -72.2721 -233.605 -72.2721 -241.246 GPRESSURE: 47039000 64.2206 -161.388 -361.125 7.96687 227.968 66.3625 -85.8586 0.77295 -229.91 PRESSAVG: 47039000 -0.668898 18.6908 1.03804 18.6908 21.7701 -16.4194 1.03804 -16.4194 14.9636 GPRESSAVG: 47039000 -2.95291 16.8981 1.84642 19.332 23.1898 -15.5759 2.51089 -16.7892 14.8723 TIMING: 47039000 CPU: 38746.2, 0.00847568/step Wall: 38746.2, 0.00847568/step, 6.97124 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47039000 1840.6319 10262.4677 6868.1549 87.2767 -67682.2202 -672.5625 0.0000 0.0000 22018.0681 -27278.1833 311.1965 -49296.2514 -27098.0558 310.9413 3.0838 20.7594 310796.3107 12.0216 11.7030 PRESSURE: 47039500 447.693 208.491 -322.52 208.491 -151.335 -170.624 -322.52 -170.624 74.2969 GPRESSURE: 47039500 344.87 170.35 -351.499 188.479 -9.46598 -67.6448 -248.905 -4.33807 90.3855 PRESSAVG: 47039500 37.7254 3.68096 -3.7852 3.68096 -16.6368 27.6335 -3.7852 27.6335 -38.7357 GPRESSAVG: 47039500 36.8643 3.8805 -4.37378 4.48022 -16.4012 27.1655 -5.67399 28.818 -38.4371 TIMING: 47039500 CPU: 38750.5, 0.0084415/step Wall: 38750.5, 0.0084415/step, 6.94196 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47039500 1880.7269 10418.3910 6853.1887 95.9111 -68037.7031 -535.2830 0.0000 0.0000 21782.4966 -27542.2719 307.8670 -49324.7685 -27375.8329 309.6962 123.5515 141.9299 310728.7242 -5.8824 -5.9913 LDB: ============= START OF LOAD BALANCING ============== 38755.8 LDB: ============== END OF LOAD BALANCING =============== 38755.8 LDB: =============== DONE WITH MIGRATION ================ 38755.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38756.1 LDB: Largest compute 98 load 0.044665 is 14.9% of average load 0.299313 LDB: Average compute 0.010220 is 3.4% of average load 0.299313 LDB: TIME 38756.1 LOAD: AVG 0.299313 MAX 0.324892 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38756.1 LOAD: AVG 0.299313 MAX 0.324892 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38756.1 LOAD: AVG 0.299313 MAX 0.315761 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38756.2 LDB: =============== DONE WITH MIGRATION ================ 38756.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47040000 195.976 -108.147 67.0995 -108.147 -9.55737 -111.036 67.0995 -111.036 335.21 GPRESSURE: 47040000 127.952 -149.633 45.5636 -121.172 221.669 -27.9558 35.5096 134.126 212.328 PRESSAVG: 47040000 19.0507 40.0009 27.2699 40.0009 -12.7715 3.11819 27.2699 3.11819 9.77169 GPRESSAVG: 47040000 18.9633 41.035 25.9667 39.1047 -14.5239 3.44502 27.8191 4.01512 9.8723 TIMING: 47040000 CPU: 38754.7, 0.00846824/step Wall: 38754.7, 0.00846824/step, 6.96278 hours remaining, 3875.371094 MB of memory 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 1868.8134 10319.6934 6901.0817 85.5989 -68022.5317 -561.8197 0.0000 0.0000 22057.9279 -27351.2361 311.7599 -49409.1640 -27182.1921 309.4985 173.8764 187.3164 310149.4885 5.3503 4.7706 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47040000 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: 47040500 403.615 -37.7959 -192.117 -37.7959 40.1456 68.3998 -192.117 68.3998 -450.805 GPRESSURE: 47040500 368.029 -127.243 -123.141 33.5205 -20.8746 -46.392 -322.911 218.721 -290.617 PRESSAVG: 47040500 -4.58044 9.57138 -11.8103 9.57138 -2.41483 7.02971 -11.8103 7.02971 -15.6404 GPRESSAVG: 47040500 -4.39833 4.54419 -11.9949 8.56587 -3.99354 7.41393 -12.9593 8.42806 -14.2914 TIMING: 47040500 CPU: 38758.9, 0.00843853/step Wall: 38758.9, 0.00843853/step, 6.93717 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47040500 1859.0445 10364.9322 6825.0797 74.2374 -68006.6024 -429.8972 0.0000 0.0000 21918.0455 -27395.1605 309.7828 -49313.2059 -27222.8986 310.0468 -2.3482 18.8458 309924.4600 -7.5452 -7.5611 PRESSURE: 47041000 0.966246 253.355 -80.0179 253.355 -581.575 -45.2538 -80.0179 -45.2538 96.8078 GPRESSURE: 47041000 98.9774 442.465 -294.226 107.304 -656.775 -53.6531 -40.6028 133.323 70.4636 PRESSAVG: 47041000 -51.064 31.9167 -17.8311 31.9167 -1.99597 -65.4826 -17.8311 -65.4826 -18.5905 GPRESSAVG: 47041000 -50.7973 35.4189 -20.0399 33.8444 -0.467314 -66.0754 -18.0467 -64.5046 -19.783 TIMING: 47041000 CPU: 38763.2, 0.00847703/step Wall: 38763.2, 0.00847703/step, 6.96765 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47041000 1909.8746 10334.6984 6845.3520 79.3648 -67867.3956 -542.5050 0.0000 0.0000 22017.1644 -27223.4463 311.1837 -49240.6107 -27043.3628 309.3624 -161.2668 -162.4445 312413.5001 -23.8835 -23.6826 PRESSURE: 47041500 191.009 297.346 112.028 297.346 -781.805 236.616 112.028 236.616 -480.897 GPRESSURE: 47041500 190.54 269.303 120.167 253.469 -777.412 217.52 20.693 236.507 -429.725 PRESSAVG: 47041500 110.604 -32.0945 0.0823235 -32.0945 -102.992 -62.6842 0.0823236 -62.6842 -34.3289 GPRESSAVG: 47041500 113.084 -31.4964 1.07975 -31.2511 -103.515 -63.9691 1.14406 -61.3249 -35.2121 TIMING: 47041500 CPU: 38767.4, 0.00842244/step Wall: 38767.4, 0.00842244/step, 6.9216 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47041500 1881.0853 10373.6500 6779.2146 79.5573 -67672.0947 -663.0872 0.0000 0.0000 21844.1090 -27377.5656 308.7378 -49221.6746 -27212.1171 310.5546 -357.2309 -338.8660 312376.4136 -8.9056 -8.5475 LDB: ============= START OF LOAD BALANCING ============== 38769.3 LDB: ============== END OF LOAD BALANCING =============== 38769.3 LDB: =============== DONE WITH MIGRATION ================ 38769.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38769.7 LDB: Largest compute 98 load 0.045390 is 15.2% of average load 0.298517 LDB: Average compute 0.010167 is 3.4% of average load 0.298517 LDB: TIME 38769.7 LOAD: AVG 0.298517 MAX 0.32813 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38769.7 LOAD: AVG 0.298517 MAX 0.32813 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38769.7 LOAD: AVG 0.298517 MAX 0.314055 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38769.7 LDB: =============== DONE WITH MIGRATION ================ 38769.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47042000 323.169 -156.475 119.889 -156.475 -251.382 -61.9919 119.889 -61.9919 125.49 GPRESSURE: 47042000 348.726 -17.2055 135.251 -86.1487 -200.012 7.17575 46.0927 -49.7277 40.591 PRESSAVG: 47042000 47.3371 28.4675 81.9423 28.4675 -30.0605 8.92698 81.9423 8.92698 0.355294 GPRESSAVG: 47042000 45.7956 32.5315 81.3872 27.4665 -29.0108 9.08041 80.8492 7.46268 1.25184 TIMING: 47042000 CPU: 38771.6, 0.00844761/step Wall: 38771.6, 0.00844761/step, 6.94112 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47042000 1846.8049 10289.3602 6792.2448 96.2346 -67639.2270 -624.0312 0.0000 0.0000 21761.6999 -27476.9138 307.5731 -49238.6137 -27304.8433 309.3921 65.7587 63.1016 312534.9148 5.8773 6.0122 PRESSURE: 47042500 -78.7151 -68.834 38.852 -68.834 -550.259 -137.267 38.852 -137.267 346.522 GPRESSURE: 47042500 45.7672 -30.4042 47.7763 43.9971 -460.587 -211.427 124.678 -291.94 164.551 PRESSAVG: 47042500 96.2595 -24.5383 2.43297 -24.5383 -95.6611 51.609 2.43297 51.609 -4.68937 GPRESSAVG: 47042500 95.3638 -26.2102 3.48224 -24.6271 -95.7565 53.5555 1.93248 51.0695 -5.40693 TIMING: 47042500 CPU: 38775.8, 0.00849071/step Wall: 38775.8, 0.00849071/step, 6.97536 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47042500 1844.5977 10553.3598 6896.4311 85.6267 -68050.9940 -455.0268 0.0000 0.0000 22038.2050 -27087.8005 311.4811 -49126.0055 -26910.1255 309.7779 -94.1508 -83.4228 311793.3606 -1.3637 -1.9332 PRESSURE: 47043000 -98.9783 -13.0566 -130.274 -13.0566 -262.871 -209.801 -130.274 -209.801 92.1702 GPRESSURE: 47043000 22.8891 20.7379 -116.628 63.3333 -215.657 -147.906 -56.2678 -188.847 -61.0443 PRESSAVG: 47043000 78.3705 56.0123 -30.3343 56.0123 -44.0267 -34.843 -30.3343 -34.843 -7.33097 GPRESSAVG: 47043000 78.0606 56.8024 -30.0202 55.2279 -44.4074 -33.1977 -30.5864 -33.9616 -5.52457 TIMING: 47043000 CPU: 38780.1, 0.00858053/step Wall: 38780.1, 0.00858053/step, 7.04795 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47043000 1924.5091 10468.9303 6835.1298 85.3411 -67640.9720 -750.4560 0.0000 0.0000 21971.1274 -27106.3903 310.5331 -49077.5177 -26929.4593 311.9100 -89.8930 -84.6041 310467.6036 9.0043 9.3762 LDB: ============= START OF LOAD BALANCING ============== 38782.9 LDB: ============== END OF LOAD BALANCING =============== 38782.9 LDB: =============== DONE WITH MIGRATION ================ 38782.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38783.3 LDB: Largest compute 2865 load 0.042003 is 14.0% of average load 0.299027 LDB: Average compute 0.010200 is 3.4% of average load 0.299027 LDB: TIME 38783.3 LOAD: AVG 0.299027 MAX 0.327245 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38783.3 LOAD: AVG 0.299027 MAX 0.327245 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38783.3 LOAD: AVG 0.299027 MAX 0.315418 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38783.3 LDB: =============== DONE WITH MIGRATION ================ 38783.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47043500 126.761 -49.4446 44.5443 -49.4446 106.089 400.994 44.5443 400.994 168.591 GPRESSURE: 47043500 73.4892 -77.6878 -2.25526 -172.301 227.299 456.042 55.6035 272.481 90.295 PRESSAVG: 47043500 58.1957 -69.5752 -22.4579 -69.5752 -79.4837 -67.5817 -22.4579 -67.5817 -2.99589 GPRESSAVG: 47043500 61.1256 -71.7059 -23.358 -66.8788 -78.1857 -66.9871 -21.9582 -67.796 -2.7653 TIMING: 47043500 CPU: 38784.4, 0.00849376/step Wall: 38784.4, 0.00849376/step, 6.9755 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47043500 1839.6100 10415.7706 6840.7803 94.9656 -67380.6814 -791.4641 0.0000 0.0000 21933.7983 -27047.2208 310.0055 -48981.0191 -26878.9755 310.8839 133.8136 130.3610 310228.9859 -8.0946 -6.6085 PRESSURE: 47044000 -338.599 195.198 -119.087 195.198 169.888 -29.1971 -119.087 -29.1971 -511.342 GPRESSURE: 47044000 -135.003 48.4362 -90.5517 182.883 -2.2876 -56.8003 -136.468 -58.6079 -506.925 PRESSAVG: 47044000 52.4474 13.4089 11.7294 13.4089 -97.9123 -25.7481 11.7294 -25.7481 23.1252 GPRESSAVG: 47044000 54.0399 13.876 13.2827 12.0761 -96.8711 -23.8569 9.46141 -26.034 22.4576 TIMING: 47044000 CPU: 38788.6, 0.00848049/step Wall: 38788.6, 0.00848049/step, 6.96343 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47044000 1890.2881 10256.2850 6787.7908 88.5119 -67518.6483 -709.9868 0.0000 0.0000 21788.4830 -27417.2762 307.9516 -49205.7592 -27238.3896 310.9502 -226.6843 -214.7384 311342.0566 -7.4466 -6.7912 PRESSURE: 47044500 99.1238 -111.092 285.016 -111.092 504.632 -219.649 285.016 -219.649 -279.678 GPRESSURE: 47044500 138.926 -75.469 249.037 -63.2185 561.517 -204.442 -50.0883 30.2383 -333.588 PRESSAVG: 47044500 72.6971 25.2205 50.7762 25.2205 -37.5768 -41.0762 50.7762 -41.0762 -10.1945 GPRESSAVG: 47044500 71.2451 23.9317 50.5884 25.1467 -37.4063 -42.1052 49.7352 -39.6216 -8.7346 TIMING: 47044500 CPU: 38792.9, 0.00848219/step Wall: 38792.9, 0.00848219/step, 6.96364 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47044500 1844.9117 10536.7675 6820.0940 83.8287 -68139.3059 -495.2287 0.0000 0.0000 21914.0993 -27434.8334 309.7270 -49348.9328 -27261.4976 309.3977 108.0260 122.2851 309068.5796 8.3086 8.3681 LDB: ============= START OF LOAD BALANCING ============== 38796.5 LDB: ============== END OF LOAD BALANCING =============== 38796.5 LDB: =============== DONE WITH MIGRATION ================ 38796.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38796.9 LDB: Largest compute 145 load 0.043637 is 14.5% of average load 0.300150 LDB: Average compute 0.010248 is 3.4% of average load 0.300150 LDB: TIME 38796.9 LOAD: AVG 0.30015 MAX 0.32373 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38796.9 LOAD: AVG 0.30015 MAX 0.32373 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38796.9 LOAD: AVG 0.30015 MAX 0.316632 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38796.9 LDB: =============== DONE WITH MIGRATION ================ 38796.9 Info: useSync: 1 useProxySync: 0 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 56.8058 28.5975 355.561 28.5975 -757.453 -278.005 355.561 -278.005 -292.338 GPRESSURE: 47045000 -59.2605 -156.43 431.401 -59.7285 -599.433 -204.542 318.482 -171.729 -320.464 PRESSAVG: 47045000 71.6286 18.4266 25.9156 18.4266 -64.477 0.324556 25.9156 0.324556 -4.5101 GPRESSAVG: 47045000 72.5823 18.2405 25.4112 18.7597 -64.0769 3.25433 26.0934 0.827127 -3.5047 TIMING: 47045000 CPU: 38797.1, 0.00853601/step Wall: 38797.1, 0.00853601/step, 7.00664 hours remaining, 3875.371094 MB of memory 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 1920.6882 10365.4095 6872.0827 84.2485 -67902.4295 -756.2960 0.0000 0.0000 22177.2409 -27239.0557 313.4462 -49416.2966 -27066.0621 310.1491 -330.9950 -326.3858 311035.3275 0.8805 1.6669 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47045000 PRESSURE: 47045500 142.243 -47.3035 -377.054 -47.3035 212.825 -336.445 -377.054 -336.445 610.345 GPRESSURE: 47045500 224.612 90.9251 -270.704 -91.995 231.781 -165.948 -341.819 -188.34 572.65 PRESSAVG: 47045500 -51.1673 -4.13647 -44.2094 -4.13647 43.0953 -32.3639 -44.2094 -32.3639 7.97005 GPRESSAVG: 47045500 -51.4464 -0.715779 -42.7497 -4.63697 43.6697 -33.5086 -45.7584 -31.774 6.22243 TIMING: 47045500 CPU: 38801.4, 0.00850259/step Wall: 38801.4, 0.00850259/step, 6.97803 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47045500 1858.3799 10316.9818 6839.2488 86.6970 -67911.7958 -492.9310 0.0000 0.0000 21718.2369 -27585.1824 306.9588 -49303.4193 -27414.6128 309.9117 321.8044 343.0141 310753.0919 -0.0340 -0.5181 PRESSURE: 47046000 470.382 168.693 -10.139 168.693 19.3267 65.5329 -10.139 65.5329 -852.192 GPRESSURE: 47046000 518.281 251.899 -30.7447 113.892 -29.1818 172.494 -54.3785 39.987 -821.779 PRESSAVG: 47046000 101.059 44.989 20.0069 44.989 -63.7249 -51.5763 20.0069 -51.5763 -15.5771 GPRESSAVG: 47046000 100.483 43.492 18.1293 44.1255 -64.1879 -51.0183 18.5855 -50.8026 -16.7743 TIMING: 47046000 CPU: 38805.7, 0.00857358/step Wall: 38805.7, 0.00857358/step, 7.0351 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47046000 1895.5582 10355.5983 6884.2588 80.0324 -67928.0053 -488.8723 0.0000 0.0000 21855.4940 -27345.9359 308.8987 -49201.4299 -27182.3219 309.2193 -120.8280 -110.8932 310830.1669 7.2525 6.5069 LDB: ============= START OF LOAD BALANCING ============== 38810.2 LDB: ============== END OF LOAD BALANCING =============== 38810.2 LDB: =============== DONE WITH MIGRATION ================ 38810.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38810.5 LDB: Largest compute 2865 load 0.041743 is 13.9% of average load 0.301132 LDB: Average compute 0.010274 is 3.4% of average load 0.301132 LDB: TIME 38810.5 LOAD: AVG 0.301132 MAX 0.323495 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38810.5 LOAD: AVG 0.301132 MAX 0.323495 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38810.5 LOAD: AVG 0.301132 MAX 0.317419 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38810.5 LDB: =============== DONE WITH MIGRATION ================ 38810.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47046500 82.6944 -85.6802 116.82 -85.6802 82.5472 -98.5755 116.82 -98.5755 734.062 GPRESSURE: 47046500 260.57 21.6413 146.529 -155.596 92.4723 -57.9222 23.2052 -151.189 601.83 PRESSAVG: 47046500 -24.9073 69.8167 54.4112 69.8167 55.1259 16.057 54.4112 16.057 -11.4147 GPRESSAVG: 47046500 -26.7525 71.8342 53.239 69.1991 55.2453 16.543 54.2681 16.241 -11.7052 TIMING: 47046500 CPU: 38809.9, 0.00856053/step Wall: 38809.9, 0.00856053/step, 7.0232 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47046500 1859.3841 10349.9439 6854.6684 89.6326 -67679.2037 -673.3754 0.0000 0.0000 22007.8673 -27191.0828 311.0523 -49198.9500 -27019.2286 310.0749 299.7679 318.2908 310846.7805 6.2680 5.5959 PRESSURE: 47047000 -469.482 262.223 6.81591 262.223 -792.423 -7.84751 6.81591 -7.84751 -623.549 GPRESSURE: 47047000 -528.656 324.716 105.194 329.162 -851.126 207.775 -1.63908 -29.1285 -519.913 PRESSAVG: 47047000 -38.0732 40.528 -1.24896 40.528 9.69017 85.6041 -1.24896 85.6041 -10.1454 GPRESSAVG: 47047000 -39.5311 39.1393 0.0954769 40.1921 7.19831 86.3879 -0.232064 85.7674 -9.43299 TIMING: 47047000 CPU: 38814.2, 0.0084874/step Wall: 38814.2, 0.00848741/step, 6.96203 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47047000 1875.4437 10374.4138 6841.6653 92.6197 -67394.6426 -812.9868 0.0000 0.0000 21978.7444 -27044.7425 310.6407 -49023.4869 -26880.9132 309.9905 -628.4846 -633.2315 311722.2323 -12.8428 -13.9219 PRESSURE: 47047500 -105.95 -11.1272 -93.95 -11.1272 -860.494 -100.546 -93.95 -100.546 -4.38178 GPRESSURE: 47047500 -203.857 -13.9437 -230.056 -115.144 -691.127 -81.1939 -280.612 -90.6852 4.42048 PRESSAVG: 47047500 62.203 114.709 35.7892 114.709 -84.1719 -9.98677 35.7892 -9.98677 -29.3764 GPRESSAVG: 47047500 61.6252 113.968 35.5587 114.204 -84.7172 -10.3622 35.6573 -8.50176 -28.0957 TIMING: 47047500 CPU: 38818.4, 0.00850973/step Wall: 38818.4, 0.00850973/step, 6.97916 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47047500 1861.6560 10424.2575 6893.6624 84.5070 -67685.3454 -580.6195 0.0000 0.0000 21824.8486 -27177.0334 308.4656 -49001.8820 -27016.6337 309.3503 -323.6086 -296.8544 312250.7242 -17.1151 -17.0626 LDB: ============= START OF LOAD BALANCING ============== 38823.8 LDB: ============== END OF LOAD BALANCING =============== 38823.8 LDB: =============== DONE WITH MIGRATION ================ 38823.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38824.1 LDB: Largest compute 145 load 0.043968 is 14.6% of average load 0.300236 LDB: Average compute 0.010231 is 3.4% of average load 0.300236 LDB: TIME 38824.1 LOAD: AVG 0.300236 MAX 0.319925 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38824.1 LOAD: AVG 0.300236 MAX 0.319925 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38824.1 LOAD: AVG 0.300236 MAX 0.316718 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38824.1 LDB: =============== DONE WITH MIGRATION ================ 38824.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47048000 -579.436 144.872 -49.1243 144.872 -909.676 -151.219 -49.1243 -151.219 -752.903 GPRESSURE: 47048000 -572.646 -34.1068 -59.8444 43.3402 -822.52 -156.239 17.036 -104.775 -788.791 PRESSAVG: 47048000 36.3915 38.9349 -10.7788 38.9349 -86.8103 8.1697 -10.7788 8.1697 -12.6789 GPRESSAVG: 47048000 36.7004 38.43 -9.35196 36.6649 -88.11 6.05932 -10.1196 6.73378 -14.2854 TIMING: 47048000 CPU: 38822.7, 0.00848755/step Wall: 38822.7, 0.00848755/step, 6.95979 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47048000 1898.9133 10429.6882 6807.0461 76.6145 -67576.5793 -692.1803 0.0000 0.0000 21739.7150 -27316.7825 307.2623 -49056.4975 -27144.2999 309.6853 -747.3385 -727.9857 312544.7341 -21.0326 -21.8983 PRESSURE: 47048500 -27.1496 395.159 -398.069 395.159 -939.524 -191.518 -398.069 -191.518 -641.864 GPRESSURE: 47048500 -38.013 326.309 -406.438 464.356 -791.702 -129.512 -353.142 -448.52 -718.315 PRESSAVG: 47048500 75.0299 -9.58767 42.8052 -9.58767 -56.9746 41.3679 42.8052 41.3679 -4.37974 GPRESSAVG: 47048500 76.8632 -10.1577 41.4283 -8.9078 -56.165 41.2452 42.9731 41.3403 -4.46788 TIMING: 47048500 CPU: 38826.9, 0.00849389/step Wall: 38826.9, 0.00849389/step, 6.96381 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47048500 1874.1224 10372.7676 6814.4254 81.5533 -67645.3249 -674.8789 0.0000 0.0000 21934.3628 -27242.9723 310.0134 -49177.3351 -27073.1039 309.3109 -536.1792 -516.0100 311747.3203 4.5585 5.4101 PRESSURE: 47049000 -561.037 233.5 -2.93226 233.5 327.136 277.316 -2.93226 277.316 -646.126 GPRESSURE: 47049000 -642.404 180.181 140.268 101.074 392.641 313.937 92.5913 205.601 -600.864 PRESSAVG: 47049000 71.142 -9.58038 43.7952 -9.58038 -83.3038 96.4931 43.7952 96.4931 -7.04147 GPRESSAVG: 47049000 69.9876 -12.4116 44.6841 -8.87876 -82.7007 97.0334 43.8743 98.1583 -8.02288 TIMING: 47049000 CPU: 38831.2, 0.00848859/step Wall: 38831.2, 0.00848859/step, 6.95829 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47049000 1904.2224 10389.1857 6810.5028 98.7210 -67794.6381 -567.9514 0.0000 0.0000 21967.7176 -27192.2399 310.4849 -49159.9575 -27027.5860 309.9771 -293.3425 -283.5422 310758.6954 -6.4011 -6.9120 PRESSURE: 47049500 296.475 -282.138 -130.524 -282.138 -393.234 323.244 -130.524 323.244 -629.186 GPRESSURE: 47049500 343.334 -454.075 -19.8987 -346.167 -464.913 298.923 31.0593 429.373 -600.232 PRESSAVG: 47049500 36.0645 23.2346 9.78921 23.2346 -57.0447 16.1918 9.78921 16.1918 12.6006 GPRESSAVG: 47049500 36.9341 22.7663 9.17008 22.9308 -58.4518 14.2846 9.30587 17.8149 12.8559 TIMING: 47049500 CPU: 38835.4, 0.00843543/step Wall: 38835.4, 0.00843543/step, 6.91353 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47049500 1800.7312 10330.5676 6825.8284 73.0916 -67772.5462 -684.7152 0.0000 0.0000 21884.2638 -27542.7790 309.3054 -49427.0428 -27377.9319 308.9636 -241.9818 -240.6034 310970.3500 -2.7932 -2.8873 LDB: ============= START OF LOAD BALANCING ============== 38837.4 LDB: ============== END OF LOAD BALANCING =============== 38837.4 LDB: =============== DONE WITH MIGRATION ================ 38837.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38837.7 LDB: Largest compute 145 load 0.043276 is 14.5% of average load 0.299428 LDB: Average compute 0.010218 is 3.4% of average load 0.299428 LDB: TIME 38837.7 LOAD: AVG 0.299428 MAX 0.324532 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38837.7 LOAD: AVG 0.299428 MAX 0.324532 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38837.7 LOAD: AVG 0.299428 MAX 0.315886 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38837.7 LDB: =============== DONE WITH MIGRATION ================ 38837.7 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 47050000 458.358 -118.129 -238.427 -118.129 -112.356 460.052 -238.427 460.052 54.6484 GPRESSURE: 47050000 397.343 -158.095 -189.852 -129.515 87.6302 478.198 -99.3477 395.038 -20.174 PRESSAVG: 47050000 8.91407 2.82286 42.4267 2.82286 -26.0177 119.011 42.4267 119.011 18.5966 GPRESSAVG: 47050000 7.55054 4.1172 42.9048 3.30891 -25.9849 121.583 41.9044 113.572 18.2984 TIMING: 47050000 CPU: 38839.6, 0.00852094/step Wall: 38839.6, 0.00852094/step, 6.98244 hours remaining, 3875.371094 MB of memory 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 1871.8214 10455.5152 6824.4387 71.0206 -68176.1984 -374.0531 0.0000 0.0000 21881.1901 -27446.2656 309.2619 -49327.4557 -27287.6458 309.0846 133.5500 154.9331 311467.1232 0.4976 -0.0453 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47050000 PRESSURE: 47050500 82.2682 23.463 74.4825 23.463 -342.495 22.765 74.4825 22.765 -445.632 GPRESSURE: 47050500 4.32085 -23.9407 40.3195 -39.6356 -343.644 -69.869 220.398 -165.852 -378.415 PRESSAVG: 47050500 88.8319 -11.9682 37.7236 -11.9682 -83.0453 -8.13993 37.7236 -8.13993 -24.3614 GPRESSAVG: 47050500 89.5452 -13.9693 38.32 -9.5977 -83.016 -9.29339 35.5903 -7.66009 -23.7612 TIMING: 47050500 CPU: 38843.9, 0.00854258/step Wall: 38843.9, 0.00854258/step, 6.99898 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47050500 1848.2913 10581.9952 6842.0244 78.0035 -67728.7102 -620.1777 0.0000 0.0000 22079.5013 -26919.0723 312.0648 -48998.5735 -26747.9391 310.6642 -235.2861 -239.2461 311599.1773 -6.1916 -5.7440 PRESSURE: 47051000 88.1637 144.651 93.5836 144.651 -213.576 107.451 93.5836 107.451 -544.792 GPRESSURE: 47051000 161.591 171.195 64.3356 42.5529 -295.417 47.9368 161.822 126.547 -504.282 PRESSAVG: 47051000 9.90092 -96.051 74.4417 -96.051 -79.3387 24.7058 74.4417 24.7058 0.38087 GPRESSAVG: 47051000 9.57548 -96.848 73.8919 -94.2747 -80.1881 25.974 74.6887 25.5367 1.22115 TIMING: 47051000 CPU: 38848.2, 0.00846302/step Wall: 38848.2, 0.00846302/step, 6.93262 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47051000 1878.1169 10403.6430 6805.2660 77.3783 -67706.0692 -589.2414 0.0000 0.0000 21813.3104 -27317.5959 308.3025 -49130.9063 -27152.6795 310.7497 -223.4015 -212.7026 312606.4588 -23.0190 -23.1305 LDB: ============= START OF LOAD BALANCING ============== 38851 LDB: ============== END OF LOAD BALANCING =============== 38851 LDB: =============== DONE WITH MIGRATION ================ 38851 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38851.3 LDB: Largest compute 145 load 0.046039 is 15.3% of average load 0.300306 LDB: Average compute 0.010208 is 3.4% of average load 0.300306 LDB: TIME 38851.3 LOAD: AVG 0.300306 MAX 0.323249 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38851.3 LOAD: AVG 0.300306 MAX 0.323249 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38851.3 LOAD: AVG 0.300306 MAX 0.316458 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38851.3 LDB: =============== DONE WITH MIGRATION ================ 38851.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47051500 380.602 -332.831 381.212 -332.831 143.658 414.239 381.212 414.239 -384.536 GPRESSURE: 47051500 385.833 -473.274 240.505 -332.629 119.704 311.382 352.474 443.064 -338.622 PRESSAVG: 47051500 5.31651 -6.02178 47.3794 -6.02178 -0.316633 -4.3211 47.3794 -4.3211 1.10387 GPRESSAVG: 47051500 7.26532 -4.66529 46.7388 -9.91148 -1.60026 -3.95472 47.7308 -6.42241 0.950393 TIMING: 47051500 CPU: 38852.4, 0.00848497/step Wall: 38852.4, 0.00848497/step, 6.94942 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47051500 1880.4399 10301.1831 6868.9304 78.9960 -67879.9144 -680.7952 0.0000 0.0000 21782.3614 -27648.7987 307.8651 -49431.1602 -27478.1853 309.0920 46.5745 55.6386 310545.6747 2.0346 2.2052 PRESSURE: 47052000 410.475 -23.8764 -100.579 -23.8764 -260.171 -54.8889 -100.579 -54.8889 219.276 GPRESSURE: 47052000 286.131 -36.9233 31.0835 -212.235 -156.535 -147.525 -269.714 44.2356 278.604 PRESSAVG: 47052000 95.5355 58.4892 67.5 58.4892 -62.8173 -40.1325 67.5 -40.1325 -0.173633 GPRESSAVG: 47052000 95.3002 57.6856 64.7791 56.9293 -62.3322 -39.4639 68.157 -38.0605 -0.215306 TIMING: 47052000 CPU: 38856.6, 0.00846731/step Wall: 38856.6, 0.00846731/step, 6.93378 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47052000 1850.5921 10325.0822 6804.6874 86.0810 -67833.9190 -549.4930 0.0000 0.0000 21783.6317 -27533.3376 307.8831 -49316.9693 -27356.9989 309.0229 123.1932 136.0667 311540.6387 10.8482 10.9176 PRESSURE: 47052500 246.382 -158.522 280.171 -158.522 111.999 140.896 280.171 140.896 56.8209 GPRESSURE: 47052500 96.942 -40.8676 170.783 -124.218 125.878 67.2474 39.4689 286.491 231.307 PRESSAVG: 47052500 32.3266 100.465 -62.5557 100.465 -6.76381 -27.956 -62.5557 -27.956 -32.6106 GPRESSAVG: 47052500 32.7682 99.6964 -64.1152 99.3939 -6.72998 -28.9458 -60.2669 -28.8117 -32.6589 TIMING: 47052500 CPU: 38860.9, 0.00847057/step Wall: 38860.9, 0.00847057/step, 6.93528 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47052500 1862.0630 10402.8740 6836.1959 82.2058 -67815.7771 -518.3262 0.0000 0.0000 21842.6890 -27308.0757 308.7177 -49150.7647 -27144.7239 308.4373 138.4007 151.3754 312634.5545 -2.3492 -2.2069 LDB: ============= START OF LOAD BALANCING ============== 38864.5 LDB: ============== END OF LOAD BALANCING =============== 38864.5 LDB: =============== DONE WITH MIGRATION ================ 38864.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38864.9 LDB: Largest compute 145 load 0.047251 is 15.8% of average load 0.299320 LDB: Average compute 0.010213 is 3.4% of average load 0.299320 LDB: TIME 38864.9 LOAD: AVG 0.29932 MAX 0.322428 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38864.9 LOAD: AVG 0.29932 MAX 0.322428 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38864.9 LOAD: AVG 0.29932 MAX 0.315738 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38864.9 LDB: =============== DONE WITH MIGRATION ================ 38864.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47053000 65.3523 -359.619 -241.625 -359.619 -19.0954 -66.0498 -241.625 -66.0498 545.983 GPRESSURE: 47053000 -117.993 -405.14 -202.829 -175.635 137.486 -31.858 -310.891 -138.54 597.809 PRESSAVG: 47053000 7.05469 63.4713 -39.1965 63.4713 22.4648 -17.9116 -39.1965 -17.9116 -36.8759 GPRESSAVG: 47053000 7.40693 62.3844 -37.6564 63.2765 25.426 -17.6394 -41.2198 -19.1882 -37.6067 TIMING: 47053000 CPU: 38865.1, 0.00851463/step Wall: 38865.1, 0.00851463/step, 6.97017 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47053000 1844.8070 10330.2969 6851.4157 89.8473 -67858.6818 -495.2005 0.0000 0.0000 22000.7794 -27236.7359 310.9521 -49237.5153 -27064.3958 309.2779 197.4132 205.7673 312629.5888 -2.4521 -1.5913 PRESSURE: 47053500 -347.312 351.105 -61.6443 351.105 570.634 267.754 -61.6443 267.754 541.62 GPRESSURE: 47053500 -243.275 290.72 -100.966 168.973 560.391 249.975 -213.88 210.539 458.486 PRESSAVG: 47053500 -54.6046 26.7395 -43.2676 26.7395 15.3902 -14.6584 -43.2676 -14.6584 -1.70674 GPRESSAVG: 47053500 -54.1031 26.8649 -44.5338 25.5095 15.0905 -14.8992 -44.0935 -14.4726 -0.765901 TIMING: 47053500 CPU: 38869.4, 0.00846572/step Wall: 38869.4, 0.00846572/step, 6.92895 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47053500 1888.9488 10240.8633 6862.5934 84.8939 -67999.6396 -334.6358 0.0000 0.0000 22178.5252 -27078.4508 313.4644 -49256.9760 -26905.9639 311.1099 254.9809 258.5341 311279.7377 -13.6404 -13.2595 PRESSURE: 47054000 602.408 -283.292 237.402 -283.292 -125.202 -52.3275 237.402 -52.3275 637.561 GPRESSURE: 47054000 613.257 -255.559 51.0535 -327.796 -90.088 -199.619 76.3421 38.4696 671.571 PRESSAVG: 47054000 44.9696 -28.3491 49.9771 -28.3491 -22.0748 -83.0648 49.9771 -83.0648 18.5411 GPRESSAVG: 47054000 43.9598 -28.6174 50.4531 -26.1852 -20.2203 -80.2289 49.5187 -83.9568 19.3003 TIMING: 47054000 CPU: 38873.6, 0.00850556/step Wall: 38873.6, 0.00850556/step, 6.96039 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47054000 1848.0680 10399.9950 6863.0994 86.5870 -67615.4816 -579.1929 0.0000 0.0000 22092.3103 -26904.6147 312.2458 -48996.9250 -26735.2556 311.8161 371.5891 398.2468 310808.2636 13.8119 14.3466 LDB: ============= START OF LOAD BALANCING ============== 38878.1 LDB: ============== END OF LOAD BALANCING =============== 38878.1 LDB: =============== DONE WITH MIGRATION ================ 38878.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38878.5 LDB: Largest compute 145 load 0.043415 is 14.5% of average load 0.300284 LDB: Average compute 0.010219 is 3.4% of average load 0.300284 LDB: TIME 38878.5 LOAD: AVG 0.300284 MAX 0.326534 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38878.5 LOAD: AVG 0.300284 MAX 0.326534 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38878.5 LOAD: AVG 0.300284 MAX 0.316732 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38878.5 LDB: =============== DONE WITH MIGRATION ================ 38878.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47054500 220.116 -164.457 -84.9612 -164.457 403.782 385.516 -84.9612 385.516 -82.6628 GPRESSURE: 47054500 286.775 21.9548 -8.8894 -241.6 357.52 336.083 65.2218 357.353 -53.9005 PRESSAVG: 47054500 -2.39976 -21.3689 23.7375 -21.3689 35.4735 -44.2352 23.7375 -44.2352 7.9564 GPRESSAVG: 47054500 -1.60047 -23.279 25.0196 -20.9105 34.1099 -41.3052 23.7042 -44.1939 9.0891 TIMING: 47054500 CPU: 38877.9, 0.00853637/step Wall: 38877.9, 0.00853637/step, 6.98441 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47054500 1843.7038 10410.9531 6918.7163 78.5529 -67638.1586 -539.0428 0.0000 0.0000 21963.8507 -26961.4247 310.4302 -48925.2754 -26782.7641 311.1630 180.4116 196.7980 311632.6168 13.6767 13.8662 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: 47055000 -339.129 -108.911 -186.916 -108.911 -8.4655 42.9023 -186.916 42.9023 -242.632 GPRESSURE: 47055000 -197.039 -267.273 -45.0355 41.86 -146.062 -82.0112 -160.919 135.693 -236.474 PRESSAVG: 47055000 9.59088 9.73672 -30.7525 9.73672 -23.6383 -6.31566 -30.7525 -6.31566 15.9849 GPRESSAVG: 47055000 12.3129 11.8535 -32.2148 8.94522 -23.1044 -7.31457 -30.0777 -5.03604 15.2773 TIMING: 47055000 CPU: 38882.1, 0.00843565/step Wall: 38882.1, 0.00843565/step, 6.90083 hours remaining, 3875.371094 MB of memory 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 1874.6626 10374.1142 6835.1528 82.1800 -67532.9803 -730.0063 0.0000 0.0000 22047.2434 -27049.6336 311.6089 -49096.8770 -26881.0848 310.8912 -196.7422 -193.1915 311423.6217 0.6458 1.4952 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47055000 PRESSURE: 47055500 -515.27 231.274 464.347 231.274 49.0572 60.3343 464.347 60.3343 -85.581 GPRESSURE: 47055500 -450.653 391.756 383.615 229.606 159.663 14.3326 437.01 27.7523 -137.887 PRESSAVG: 47055500 -26.4388 22.2678 43.9138 22.2678 28.4161 -31.8225 43.9138 -31.8225 -36.5951 GPRESSAVG: 47055500 -27.51 19.5631 42.6969 22.6477 30.9017 -31.5783 46.2102 -32.8648 -36.6083 TIMING: 47055500 CPU: 38886.3, 0.00845068/step Wall: 38886.3, 0.00845068/step, 6.91195 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47055500 1841.5325 10403.1828 6855.3217 77.3915 -67726.7274 -600.2374 0.0000 0.0000 22092.3437 -27057.1926 312.2463 -49149.5363 -26891.2743 310.6486 -183.9313 -142.9588 310859.6539 -11.5393 -11.0722 LDB: ============= START OF LOAD BALANCING ============== 38891.7 LDB: ============== END OF LOAD BALANCING =============== 38891.7 LDB: =============== DONE WITH MIGRATION ================ 38891.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38892 LDB: Largest compute 2865 load 0.041458 is 13.8% of average load 0.300866 LDB: Average compute 0.010234 is 3.4% of average load 0.300866 LDB: TIME 38892 LOAD: AVG 0.300866 MAX 0.321653 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38892 LOAD: AVG 0.300866 MAX 0.321653 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38892 LOAD: AVG 0.300866 MAX 0.316833 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38892 LDB: =============== DONE WITH MIGRATION ================ 38892 Info: useSync: 1 useProxySync: 0 PRESSURE: 47056000 605.765 179.555 -229.413 179.555 333.716 160.55 -229.413 160.55 278.077 GPRESSURE: 47056000 634.581 -258.84 -417.007 371.981 351.177 182.505 -133.896 494.25 235.257 PRESSAVG: 47056000 36.3025 6.26232 2.92601 6.26232 5.1763 4.82208 2.92601 4.82208 8.56438 GPRESSAVG: 47056000 37.2656 9.41996 2.60399 5.54191 6.03952 4.25871 3.59035 5.35526 8.52814 TIMING: 47056000 CPU: 38890.6, 0.00847227/step Wall: 38890.6, 0.00847227/step, 6.92843 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47056000 1862.0819 10376.0515 6836.5224 97.3051 -67731.8071 -683.6624 0.0000 0.0000 21901.5390 -27341.9696 309.5495 -49243.5087 -27175.7105 310.5119 405.8525 407.0049 310305.7803 16.6811 17.2778 PRESSURE: 47056500 157.15 -196.45 -351.247 -196.45 12.276 -136.615 -351.247 -136.615 -90.3825 GPRESSURE: 47056500 207.842 -123 -125.216 -212.809 103.992 -201.163 -629.29 -143.671 -187.748 PRESSAVG: 47056500 -50.5205 67.895 -39.3736 67.895 30.0908 19.3167 -39.3736 19.3167 -10.8714 GPRESSAVG: 47056500 -51.4069 66.5255 -37.7683 68.0537 30.9017 19.8406 -39.6089 18.5934 -11.3858 TIMING: 47056500 CPU: 38894.8, 0.0084322/step Wall: 38894.8, 0.00843221/step, 6.8945 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47056500 1851.4136 10351.3660 6838.9400 86.0426 -67727.0861 -618.2974 0.0000 0.0000 21985.9417 -27231.6795 310.7424 -49217.6212 -27059.0757 309.2729 26.3480 41.3622 310035.0190 -10.4337 -10.6303 PRESSURE: 47057000 -232.788 -188.248 360.33 -188.248 239.221 44.0352 360.33 44.0352 -645.339 GPRESSURE: 47057000 -242.619 -143.338 394.815 -233.676 292.385 124.871 261.103 83.6088 -640.338 PRESSAVG: 47057000 25.9814 -20.3583 13.553 -20.3583 -18.5017 20.5599 13.553 20.5599 -17.2453 GPRESSAVG: 47057000 25.7166 -20.2821 12.2105 -22.305 -17.4241 17.5656 12.2656 21.2504 -16.3945 TIMING: 47057000 CPU: 38899, 0.00839796/step Wall: 38899, 0.00839796/step, 6.86533 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47057000 1907.3318 10389.2684 6845.0822 92.4301 -67938.1338 -489.3229 0.0000 0.0000 21837.6271 -27355.7171 308.6462 -49193.3443 -27196.6938 310.0085 -212.9686 -196.8572 310056.1558 -3.2552 -2.7007 PRESSURE: 47057500 -571.726 52.4854 -602.826 52.4854 -425.4 155.871 -602.826 155.871 -655.482 GPRESSURE: 47057500 -608.767 61.7425 -514.406 -45.7533 -345.783 28.4281 -701.608 188.713 -678.051 PRESSAVG: 47057500 35.651 25.184 37.9705 25.184 21.3496 -2.73593 37.9705 -2.73593 19.4396 GPRESSAVG: 47057500 36.7604 22.5295 39.0197 26.6678 20.8702 -3.00431 37.2697 -2.85617 20.3835 TIMING: 47057500 CPU: 38903.2, 0.00840938/step Wall: 38903.2, 0.00840938/step, 6.8735 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47057500 1889.1390 10276.4970 6831.6129 83.5597 -67788.3374 -805.1980 0.0000 0.0000 22102.6381 -27410.0887 312.3918 -49512.7268 -27236.7978 309.5714 -550.8691 -544.2001 309533.3176 25.4801 26.0047 LDB: ============= START OF LOAD BALANCING ============== 38905.1 LDB: ============== END OF LOAD BALANCING =============== 38905.1 LDB: =============== DONE WITH MIGRATION ================ 38905.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38905.5 LDB: Largest compute 103 load 0.043679 is 14.5% of average load 0.301984 LDB: Average compute 0.010278 is 3.4% of average load 0.301984 LDB: TIME 38905.5 LOAD: AVG 0.301984 MAX 0.322287 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38905.5 LOAD: AVG 0.301984 MAX 0.322287 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38905.5 LOAD: AVG 0.301984 MAX 0.318586 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38905.5 LDB: =============== DONE WITH MIGRATION ================ 38905.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47058000 -265.081 -386.948 71.8855 -386.948 -655.433 -66.7589 71.8855 -66.7589 -297.147 GPRESSURE: 47058000 -268.156 -111.55 158.062 -262.856 -772.845 -82.3906 16.1734 57.1934 -219.43 PRESSAVG: 47058000 14.1752 39.042 5.52319 39.042 -22.2654 63.2518 5.52319 63.2518 -9.1948 GPRESSAVG: 47058000 14.9213 40.3721 7.93095 38.9893 -21.6303 63.7935 4.51807 61.422 -9.21223 TIMING: 47058000 CPU: 38907.4, 0.00849173/step Wall: 38907.4, 0.00849173/step, 6.93963 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47058000 1944.4950 10408.4811 6803.8810 79.7417 -67868.0995 -608.8438 0.0000 0.0000 22065.0228 -27175.3216 311.8601 -49240.3444 -27008.5851 310.9362 -405.8871 -420.1439 310901.7953 -5.7617 -5.3071 PRESSURE: 47058500 -430.726 -204.948 -396.124 -204.948 -220.527 -71.8528 -396.124 -71.8528 -658.577 GPRESSURE: 47058500 -350.092 -285.855 -351.034 -268.358 -325.353 13.1168 -283.191 -11.9218 -601.94 PRESSAVG: 47058500 -24.3914 13.8118 -14.7645 13.8118 8.56949 -16.4207 -14.7645 -16.4207 -11.9186 GPRESSAVG: 47058500 -23.8196 13.5006 -14.9788 12.1273 9.6575 -15.0088 -16.601 -16.782 -11.9629 TIMING: 47058500 CPU: 38911.6, 0.00837489/step Wall: 38911.6, 0.00837489/step, 6.84298 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47058500 1874.3768 10343.6575 6884.2617 92.4909 -67513.9225 -763.0134 0.0000 0.0000 21923.0088 -27159.1404 309.8530 -49082.1491 -26974.9979 310.8751 -436.6097 -425.7949 312251.6035 -9.2468 -8.7083 PRESSURE: 47059000 -799.027 -26.7451 -142.023 -26.7451 -746.054 -54.5927 -142.023 -54.5927 279.043 GPRESSURE: 47059000 -745.574 -70.0676 -319.591 107.524 -773.864 10.5304 -166.643 23.4768 231.245 PRESSAVG: 47059000 10.5262 26.9544 -75.3466 26.9544 -57.3966 18.2345 -75.3466 18.2345 21.3344 GPRESSAVG: 47059000 8.91721 29.3084 -74.5176 29.2332 -55.5788 19.5667 -75.7135 18.6214 20.429 TIMING: 47059000 CPU: 38915.8, 0.0084393/step Wall: 38915.8, 0.0084393/step, 6.89444 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47059000 1841.1085 10576.1789 6760.4088 89.0025 -67859.4182 -611.9128 0.0000 0.0000 21949.1596 -27255.4727 310.2226 -49204.6323 -27076.0102 310.4515 -422.0126 -429.3977 310545.0224 -8.5120 -8.7442 LDB: ============= START OF LOAD BALANCING ============== 38918.6 LDB: ============== END OF LOAD BALANCING =============== 38918.6 LDB: =============== DONE WITH MIGRATION ================ 38918.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38919 LDB: Largest compute 145 load 0.044788 is 14.9% of average load 0.300215 LDB: Average compute 0.010237 is 3.4% of average load 0.300215 LDB: TIME 38919 LOAD: AVG 0.300215 MAX 0.3261 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38919 LOAD: AVG 0.300215 MAX 0.3261 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38919 LOAD: AVG 0.300215 MAX 0.316651 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38919 LDB: =============== DONE WITH MIGRATION ================ 38919 Info: useSync: 1 useProxySync: 0 PRESSURE: 47059500 528.326 -63.962 56.6165 -63.962 259.504 305.736 56.6165 305.736 316.989 GPRESSURE: 47059500 567.629 -130.09 16.0181 -61.4947 269.892 307.149 -104.454 77.7994 278.36 PRESSAVG: 47059500 -9.94475 -42.4853 -17.5332 -42.4853 0.505071 70.426 -17.5332 70.426 49.3584 GPRESSAVG: 47059500 -8.41549 -44.4482 -16.7948 -43.8373 -0.0700207 70.5214 -15.5182 72.6414 50.7174 TIMING: 47059500 CPU: 38920, 0.0084184/step Wall: 38920, 0.0084184/step, 6.87619 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47059500 1827.4022 10506.5471 6810.7954 93.1137 -67984.1190 -518.2286 0.0000 0.0000 21836.9390 -27427.5501 308.6365 -49264.4891 -27257.7854 309.5894 368.2732 371.9602 310807.8743 13.3063 14.0773 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 -244.76 -96.9812 -68.5337 -96.9812 -150.45 102.674 -68.5337 102.674 -419.466 GPRESSURE: 47060000 -284.253 -28.6061 -216.16 4.0144 -94.6384 102.293 83.783 55.2776 -356.994 PRESSAVG: 47060000 -44.2045 3.94552 17.4872 3.94552 25.8524 29.4279 17.4872 29.4279 1.32663 GPRESSAVG: 47060000 -42.7559 5.00603 19.0077 3.88867 26.2688 30.4692 15.8309 30.234 0.399674 TIMING: 47060000 CPU: 38924.3, 0.00844098/step Wall: 38924.3, 0.00844099/step, 6.89347 hours remaining, 3875.371094 MB of memory 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 1865.6076 10339.7554 6862.8598 93.7720 -67765.6761 -706.9334 0.0000 0.0000 21921.5121 -27389.1025 309.8318 -49310.6146 -27212.6647 309.5380 -271.5585 -245.2950 310295.9316 -5.6751 -5.3625 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47060000 PRESSURE: 47060500 -573.538 -270.337 -169.114 -270.337 38.4575 -489.488 -169.114 -489.488 -211.633 GPRESSURE: 47060500 -402.48 -186.193 -150.454 -343.804 -87.9156 -255.616 -149.336 -244.748 -232.967 PRESSAVG: 47060500 3.579 -2.7399 13.5161 -2.7399 77.6841 48.3213 13.5161 48.3213 11.73 GPRESSAVG: 47060500 0.121819 -2.01159 12.5239 -4.10985 76.1817 48.4982 16.6107 46.622 12.2132 TIMING: 47060500 CPU: 38928.5, 0.00844662/step Wall: 38928.5, 0.00844662/step, 6.8969 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47060500 1944.2966 10461.4349 6819.9216 85.8365 -67790.9431 -479.4809 0.0000 0.0000 21920.5687 -27038.3657 309.8185 -48958.9344 -26870.8449 311.1241 -248.9047 -241.1209 312563.9070 30.9977 29.5056 LDB: ============= START OF LOAD BALANCING ============== 38932.1 LDB: ============== END OF LOAD BALANCING =============== 38932.1 LDB: =============== DONE WITH MIGRATION ================ 38932.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38932.5 LDB: Largest compute 1480 load 0.041398 is 13.8% of average load 0.299567 LDB: Average compute 0.010210 is 3.4% of average load 0.299567 LDB: TIME 38932.5 LOAD: AVG 0.299567 MAX 0.322997 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38932.5 LOAD: AVG 0.299567 MAX 0.322997 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38932.5 LOAD: AVG 0.299567 MAX 0.315829 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38932.5 LDB: =============== DONE WITH MIGRATION ================ 38932.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47061000 620.187 125.429 139.546 125.429 697.131 371.457 139.546 371.457 567.124 GPRESSURE: 47061000 747.562 -84.6383 204.875 172.987 598.323 354.078 126.474 368.249 598.002 PRESSAVG: 47061000 75.8263 19.1677 21.2767 19.1677 -32.0626 66.0548 21.2767 66.0548 -3.60149 GPRESSAVG: 47061000 75.6426 17.9741 20.4183 20.7361 -32.3231 66.3154 18.5783 64.4106 -2.29744 TIMING: 47061000 CPU: 38932.7, 0.00844456/step Wall: 38932.7, 0.00844456/step, 6.89405 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47061000 1846.6261 10418.8510 6833.3446 81.9072 -67670.6711 -494.8038 0.0000 0.0000 22068.0173 -26916.7287 311.9025 -48984.7459 -26737.2982 311.6848 628.1472 647.9623 311456.1219 13.3874 13.6740 PRESSURE: 47061500 -165.916 261.278 33.5438 261.278 -25.3953 123.097 33.5438 123.097 -775.412 GPRESSURE: 47061500 -165.025 -16.7837 154.008 245.628 4.06143 69.6042 130.394 -61.2403 -858.665 PRESSAVG: 47061500 35.4107 -35.5456 43.5376 -35.5456 -80.2156 21.1545 43.5376 21.1545 11.7284 GPRESSAVG: 47061500 35.8408 -35.9703 45.5033 -35.8893 -79.7712 22.8003 45.4419 20.0474 11.2432 TIMING: 47061500 CPU: 38936.9, 0.00845139/step Wall: 38936.9, 0.00845139/step, 6.89845 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47061500 1858.3127 10398.6599 6881.5774 78.4351 -67628.3004 -866.6756 0.0000 0.0000 21951.2140 -27326.7770 310.2516 -49277.9909 -27161.3757 311.0198 -322.2411 -339.8761 311439.1765 -11.0255 -10.8957 PRESSURE: 47062000 -446.927 -28.3001 101.491 -28.3001 -36.3434 400.227 101.491 400.227 -281.935 GPRESSURE: 47062000 -396.26 224.036 42.5635 -79.8981 -8.75593 229.521 297.26 274.951 -300.654 PRESSAVG: 47062000 14.4906 5.64985 35.2898 5.64985 -96.4811 -42.5898 35.2898 -42.5898 -3.15456 GPRESSAVG: 47062000 13.95 8.50294 36.8746 4.50056 -96.9189 -43.1738 34.2213 -42.2832 -2.86171 TIMING: 47062000 CPU: 38941.2, 0.00844629/step Wall: 38941.2, 0.00844629/step, 6.89311 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47062000 1902.6813 10395.0789 6781.5785 84.5958 -67780.5920 -762.3724 0.0000 0.0000 21997.2702 -27381.7597 310.9026 -49379.0299 -27210.0425 309.5618 -255.0684 -235.2234 311306.7809 -28.3817 -28.6102 LDB: ============= START OF LOAD BALANCING ============== 38945.7 LDB: ============== END OF LOAD BALANCING =============== 38945.7 LDB: =============== DONE WITH MIGRATION ================ 38945.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38946 LDB: Largest compute 1458 load 0.042819 is 14.3% of average load 0.300232 LDB: Average compute 0.010237 is 3.4% of average load 0.300232 LDB: TIME 38946 LOAD: AVG 0.300232 MAX 0.323422 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38946 LOAD: AVG 0.300232 MAX 0.323422 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38946 LOAD: AVG 0.300232 MAX 0.31666 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38946 LDB: =============== DONE WITH MIGRATION ================ 38946 Info: useSync: 1 useProxySync: 0 PRESSURE: 47062500 -237.636 6.81862 320.245 6.81862 -324.082 597.086 320.245 597.086 -403.996 GPRESSURE: 47062500 -155.679 -231.343 214.825 288.278 -313.259 533.953 210.63 321.277 -402.779 PRESSAVG: 47062500 32.7766 -1.1665 5.29527 -1.1665 -91.7142 62.3139 5.29527 62.3139 -18.1137 GPRESSAVG: 47062500 32.3318 -4.18871 5.17537 -0.357102 -92.4951 62.0315 3.0711 63.009 -17.7254 TIMING: 47062500 CPU: 38945.4, 0.0085097/step Wall: 38945.4, 0.0085097/step, 6.94368 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47062500 1897.6028 10348.4144 6755.7244 74.9860 -67718.6667 -742.0768 0.0000 0.0000 22031.8267 -27352.1893 311.3910 -49384.0159 -27172.7891 309.3589 -321.9047 -290.5727 311269.8067 -25.6838 -25.9629 PRESSURE: 47063000 -8.47961 -27.1232 -53.3315 -27.1232 -483.416 -9.50323 -53.3315 -9.50323 730.387 GPRESSURE: 47063000 89.8545 -66.7426 5.5134 -46.8928 -557.233 -192.61 -207.577 191.233 793.964 PRESSAVG: 47063000 42.2009 15.1943 28.6572 15.1943 14.3548 13.3969 28.6572 13.3969 -4.52378 GPRESSAVG: 47063000 42.6568 15.1218 28.9909 15.3781 13.6179 13.0614 29.319 14.9638 -4.7582 TIMING: 47063000 CPU: 38949.6, 0.0084573/step Wall: 38949.6, 0.0084573/step, 6.89975 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47063000 1880.9178 10476.9083 6836.2343 83.3784 -67606.0066 -582.0520 0.0000 0.0000 21778.5841 -27132.0358 307.8117 -48910.6198 -26970.7959 310.9013 79.4970 108.8617 311736.6259 17.3440 17.1722 PRESSURE: 47063500 -24.5531 -83.8515 -57.6944 -83.8515 709.626 -308.675 -57.6944 -308.675 96.1735 GPRESSURE: 47063500 158 -202.029 -26.4794 112.282 604.431 -191.543 -163.515 -263.926 103.957 PRESSAVG: 47063500 44.3273 43.6395 -14.4615 43.6395 5.55124 36.1404 -14.4615 36.1404 29.8793 GPRESSAVG: 47063500 43.9166 41.0852 -13.8788 41.4959 5.06395 38.7784 -14.4604 36 30.329 TIMING: 47063500 CPU: 38953.8, 0.00842329/step Wall: 38953.8, 0.00842329/step, 6.87083 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47063500 1832.2298 10416.0694 6845.3527 82.3422 -68045.1604 -331.7327 0.0000 0.0000 22036.8550 -27164.0440 311.4620 -49200.8990 -26986.0041 310.6994 260.4156 288.7959 308826.6361 26.5859 26.4365 LDB: ============= START OF LOAD BALANCING ============== 38959.2 LDB: ============== END OF LOAD BALANCING =============== 38959.2 LDB: =============== DONE WITH MIGRATION ================ 38959.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38959.5 LDB: Largest compute 130 load 0.044273 is 14.7% of average load 0.300294 LDB: Average compute 0.010244 is 3.4% of average load 0.300294 LDB: TIME 38959.5 LOAD: AVG 0.300294 MAX 0.322948 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38959.5 LOAD: AVG 0.300294 MAX 0.322948 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38959.5 LOAD: AVG 0.300294 MAX 0.316605 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38959.5 LDB: =============== DONE WITH MIGRATION ================ 38959.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47064000 427.313 190.399 -468.828 190.399 -54.1685 -202.043 -468.828 -202.043 7.92109 GPRESSURE: 47064000 575.067 100.259 -370.282 229.108 -109.523 -301.096 -452.721 -26.205 -53.9945 PRESSAVG: 47064000 -19.1728 20.3835 -2.32123 20.3835 75.28 42.0506 -2.32123 42.0506 2.24153 GPRESSAVG: 47064000 -19.629 19.2891 -2.02416 19.3117 75.1297 43.2488 -2.13647 42.654 1.71006 TIMING: 47064000 CPU: 38958.1, 0.00848781/step Wall: 38958.1, 0.00848781/step, 6.92228 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47064000 1857.2731 10461.3077 6800.4756 78.8007 -67817.5124 -494.3036 0.0000 0.0000 21884.1834 -27229.7757 309.3042 -49113.9590 -27053.7012 310.4990 127.0217 137.1829 310784.9982 19.4496 19.0702 PRESSURE: 47064500 -248.789 -21.2087 -276.365 -21.2087 -69.1868 -661.507 -276.365 -661.507 -524.499 GPRESSURE: 47064500 -238.517 158.791 -247.085 -294.415 -105.382 -425.351 -181.656 -584.531 -531.033 PRESSAVG: 47064500 -23.2064 -44.7747 15.8831 -44.7747 4.14117 13.457 15.8831 13.457 9.32401 GPRESSAVG: 47064500 -20.1652 -42.8712 16.5424 -43.5278 2.69094 15.5294 16.1526 12.8185 7.48233 TIMING: 47064500 CPU: 38962.3, 0.00845136/step Wall: 38962.3, 0.00845136/step, 6.89138 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47064500 1834.2956 10333.1391 6905.5322 89.5017 -67689.3327 -686.6081 0.0000 0.0000 22036.1599 -27177.3122 311.4522 -49213.4721 -27004.2996 311.0836 -280.8250 -291.6439 311420.6766 -3.2471 -3.3307 WRITING COORDINATES TO DCD FILE AT STEP 47065000 WRITING COORDINATES TO RESTART FILE AT STEP 47065000 FINISHED WRITING RESTART COORDINATES PRESSURE: 47065000 -239.693 -111.555 182.739 -111.555 -507.781 94.5676 182.739 94.5676 -6.91669 GPRESSURE: 47065000 -203.078 -72.1652 154.671 1.09122 -399.957 145.191 111.512 102.927 -149.511 PRESSAVG: 47065000 29.4279 -40.5325 18.7475 -40.5325 60.1859 -47.553 18.7475 -47.553 -19.832 GPRESSAVG: 47065000 29.2477 -39.5599 20.4783 -38.9777 61.6108 -48.7716 18.2395 -46.4092 -20.6393 TIMING: 47065000 CPU: 38966.6, 0.00850492/step Wall: 38966.6, 0.00850493/step, 6.93388 hours remaining, 3875.371094 MB of memory 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 1865.4018 10381.1528 6841.9437 83.3029 -67907.4313 -476.3320 0.0000 0.0000 21965.8366 -27246.1254 310.4583 -49211.9620 -27077.4011 310.2538 -251.4638 -250.8488 310730.5224 23.2606 23.4064 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47065000 WRITING VELOCITIES TO RESTART FILE AT STEP 47065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47065500 -120.909 -120.713 473.939 -120.713 -59.5598 -158.347 473.939 -158.347 -293.729 GPRESSURE: 47065500 -215.583 -116.948 625.112 -106.825 4.74693 -2.5245 234.913 -99.8155 -266.082 PRESSAVG: 47065500 -9.23479 -44.7267 4.38158 -44.7267 -48.9395 19.015 4.38158 19.015 -23.4744 GPRESSAVG: 47065500 -8.93399 -45.1733 5.77303 -44.4227 -49.5852 18.4194 4.48249 17.9934 -23.3989 TIMING: 47065500 CPU: 38970.8, 0.00849113/step Wall: 38970.8, 0.00849113/step, 6.92145 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47065500 1891.5376 10260.5504 6787.3584 85.6921 -67720.1757 -677.2957 0.0000 0.0000 21866.0177 -27506.3151 309.0475 -49372.3328 -27335.6843 309.5330 -158.0659 -158.9726 311659.9391 -27.2162 -27.3060 LDB: ============= START OF LOAD BALANCING ============== 38972.8 LDB: ============== END OF LOAD BALANCING =============== 38972.8 LDB: =============== DONE WITH MIGRATION ================ 38972.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38973.1 LDB: Largest compute 145 load 0.043413 is 14.5% of average load 0.299698 LDB: Average compute 0.010220 is 3.4% of average load 0.299698 LDB: TIME 38973.1 LOAD: AVG 0.299698 MAX 0.326086 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38973.1 LOAD: AVG 0.299698 MAX 0.326086 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38973.1 LOAD: AVG 0.299698 MAX 0.316067 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38973.1 LDB: =============== DONE WITH MIGRATION ================ 38973.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47066000 -380.331 -80.448 131.992 -80.448 -469.579 -411.58 131.992 -411.58 -473.138 GPRESSURE: 47066000 -370.655 -191.387 195.995 69.6148 -419.15 -317.136 93.486 -532.506 -541.302 PRESSAVG: 47066000 13.5666 -33.7679 -31.3781 -33.7679 -41.9785 -27.0975 -31.3781 -27.0975 -28.0444 GPRESSAVG: 47066000 12.7802 -34.8655 -32.2499 -35.7634 -42.1266 -26.137 -31.8233 -25.4031 -26.1377 TIMING: 47066000 CPU: 38975.1, 0.00849507/step Wall: 38975.1, 0.00849507/step, 6.92348 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47066000 1861.1741 10506.2696 6810.4476 82.5253 -67932.9255 -597.1965 0.0000 0.0000 21759.4466 -27510.2588 307.5412 -49269.7054 -27348.5835 309.0647 -441.0162 -443.7022 311033.1328 -18.8188 -18.4947 PRESSURE: 47066500 -499.986 128.19 -215.602 128.19 -456.319 -9.62281 -215.602 -9.62281 -195.669 GPRESSURE: 47066500 -348.896 279.753 -231.393 90.2653 -488.182 -119.134 -83.2774 -42.11 -288.369 PRESSAVG: 47066500 85.0695 -16.2799 26.2543 -16.2799 -59.1137 30.8622 26.2543 30.8622 25.2466 GPRESSAVG: 47066500 85.2111 -13.9519 24.3495 -15.7938 -59.2994 32.0501 26.379 30.8273 24.4654 TIMING: 47066500 CPU: 38979.3, 0.00848934/step Wall: 38979.3, 0.00848934/step, 6.91763 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47066500 1848.6077 10318.4369 6817.5597 91.3575 -67960.9285 -546.6823 0.0000 0.0000 21958.9704 -27472.6787 310.3612 -49431.6490 -27304.0632 309.7290 -383.9912 -375.1489 310520.4087 17.0675 16.7924 PRESSURE: 47067000 91.6245 136.333 -322.138 136.333 -187.998 -175.894 -322.138 -175.894 504.309 GPRESSURE: 47067000 100.608 326.597 -389.817 242.938 -101.781 -238.002 -133.206 -17.3866 410.313 PRESSAVG: 47067000 24.5298 27.2156 -3.9995 27.2156 -0.0610306 -18.7337 -3.9995 -18.7337 -11.82 GPRESSAVG: 47067000 26.0338 25.6892 -2.4524 28.0008 0.432049 -18.0319 -5.8952 -22.5186 -12.2006 TIMING: 47067000 CPU: 38983.5, 0.00841033/step Wall: 38983.5, 0.00841033/step, 6.85208 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47067000 1810.0602 10327.6444 6796.3470 69.2085 -67655.3508 -546.7276 0.0000 0.0000 21776.8981 -27421.9203 307.7879 -49198.8184 -27248.1834 309.2289 135.9784 136.3798 311508.9569 4.2162 4.7551 LDB: ============= START OF LOAD BALANCING ============== 38986.3 LDB: ============== END OF LOAD BALANCING =============== 38986.3 LDB: =============== DONE WITH MIGRATION ================ 38986.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38986.7 LDB: Largest compute 3032 load 0.043603 is 14.5% of average load 0.299781 LDB: Average compute 0.010213 is 3.4% of average load 0.299781 LDB: TIME 38986.7 LOAD: AVG 0.299781 MAX 0.320087 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 38986.7 LOAD: AVG 0.299781 MAX 0.320087 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 38986.7 LOAD: AVG 0.299781 MAX 0.316176 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 38986.7 LDB: =============== DONE WITH MIGRATION ================ 38986.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47067500 104.642 432.529 -41.2132 432.529 -57.4196 36.2306 -41.2132 36.2306 183.732 GPRESSURE: 47067500 166.441 442.131 -97.5732 269.421 -52.2389 -8.23046 -76.167 78.0838 162.749 PRESSAVG: 47067500 -27.0298 17.5456 -26.8357 17.5456 -81.1097 13.0982 -26.8357 13.0982 -44.0215 GPRESSAVG: 47067500 -24.7131 17.519 -25.3446 17.0504 -81.9763 12.1903 -27.1419 12.8149 -43.8666 TIMING: 47067500 CPU: 38987.7, 0.00841731/step Wall: 38987.7, 0.00841731/step, 6.8566 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47067500 1907.4894 10170.1108 6818.8645 84.1285 -67840.0863 -424.1599 0.0000 0.0000 21999.5896 -27284.0635 310.9353 -49283.6531 -27103.1104 310.3873 76.9846 92.3171 311208.2699 -50.7203 -50.1853 PRESSURE: 47068000 324.384 28.5908 -145.631 28.5908 -381.821 223.638 -145.631 223.638 123.705 GPRESSURE: 47068000 343.818 -124.015 -116.085 -99.3176 -377.847 245.899 -137.205 161.565 222.664 PRESSAVG: 47068000 12.7552 24.915 42.4699 24.915 11.8587 18.3049 42.4699 18.3049 -0.154841 GPRESSAVG: 47068000 13.0173 24.1222 41.8252 24.7894 10.2255 17.7897 42.7294 17.646 -1.16875 TIMING: 47068000 CPU: 38991.9, 0.00839019/step Wall: 38991.9, 0.00839019/step, 6.83334 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47068000 1820.6987 10343.1406 6835.9598 89.2883 -67373.8655 -711.7610 0.0000 0.0000 21966.2532 -27030.2858 310.4642 -48996.5390 -26863.0057 311.0507 22.0894 62.8783 310797.4395 8.1530 7.3580 PRESSURE: 47068500 -626.306 176.921 -65.1025 176.921 450.429 132.04 -65.1025 132.04 -120.625 GPRESSURE: 47068500 -478.63 146.422 -144.92 96.2148 326.258 95.9785 42.1613 127.655 -129.347 PRESSAVG: 47068500 -57.0988 42.6143 13.267 42.6143 70.8217 50.3145 13.267 50.3145 4.04615 GPRESSAVG: 47068500 -57.2672 42.745 14.6188 43.3981 70.9151 50.5302 11.736 50.4475 3.31656 TIMING: 47068500 CPU: 38996.1, 0.00837849/step Wall: 38996.1, 0.00837849/step, 6.82265 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47068500 1872.0191 10327.2502 6832.9003 76.9634 -67519.1992 -776.1151 0.0000 0.0000 21853.4582 -27332.7231 308.8700 -49186.1813 -27164.1610 310.0034 -98.8341 -93.9064 311427.7088 5.9230 5.6548 LDB: ============= START OF LOAD BALANCING ============== 38999.7 LDB: ============== END OF LOAD BALANCING =============== 38999.7 LDB: =============== DONE WITH MIGRATION ================ 38999.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39000.1 LDB: Largest compute 145 load 0.048446 is 16.1% of average load 0.301142 LDB: Average compute 0.010245 is 3.4% of average load 0.301142 LDB: TIME 39000.1 LOAD: AVG 0.301142 MAX 0.320047 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39000.1 LOAD: AVG 0.301142 MAX 0.320047 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39000.1 LOAD: AVG 0.301142 MAX 0.317183 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39000.1 LDB: =============== DONE WITH MIGRATION ================ 39000.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47069000 -191.205 -189.362 -34.2313 -189.362 -321.813 -176.105 -34.2313 -176.105 -157.463 GPRESSURE: 47069000 17.1858 -155.179 -31.0488 -28.3605 -322.677 -265.92 -72.3307 -127.992 -269.834 PRESSAVG: 47069000 -59.7268 84.9881 -22.5668 84.9881 49.7452 2.6001 -22.5668 2.6001 -39.023 GPRESSAVG: 47069000 -58.231 84.7454 -22.286 83.6224 49.7248 2.77581 -20.9278 1.60916 -40.1436 TIMING: 47069000 CPU: 39000.3, 0.00840874/step Wall: 39000.3, 0.00840874/step, 6.84612 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47069000 1830.4093 10311.9803 6834.8382 91.6078 -67650.7031 -674.4526 0.0000 0.0000 22020.2980 -27236.0221 311.2280 -49256.3201 -27063.5960 310.0528 -223.4936 -191.7751 311249.2102 -16.3349 -16.2166 PRESSURE: 47069500 236.479 -358.864 -543.869 -358.864 -120.06 169.573 -543.869 169.573 -311.873 GPRESSURE: 47069500 227.315 -377.295 -374.254 -129.407 -161.129 -167.534 -530.991 55.8013 -182.266 PRESSAVG: 47069500 42.8537 53.1595 -64.2395 53.1595 -56.1962 140.171 -64.2395 140.171 -2.55611 GPRESSAVG: 47069500 44.5221 51.6195 -62.4197 53.649 -56.3256 138.164 -64.7172 138.872 -1.7062 TIMING: 47069500 CPU: 39004.5, 0.00839715/step Wall: 39004.5, 0.00839715/step, 6.83551 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47069500 1845.5734 10429.0070 6850.4487 84.6010 -67667.1241 -517.0975 0.0000 0.0000 21955.9879 -27018.6035 310.3191 -48974.5914 -26843.9133 311.1832 -65.1511 -38.6937 312078.1959 -5.2995 -4.5033 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 -196.392 116.628 -80.6449 116.628 801.352 60.0977 -80.6449 60.0977 54.2492 GPRESSURE: 47070000 -113.473 294.375 13.1549 146.644 658.444 -93.79 -185.93 4.08198 138.143 PRESSAVG: 47070000 51.6001 52.1506 -59.7447 52.1506 -74.7343 9.67754 -59.7447 9.67754 -6.19242 GPRESSAVG: 47070000 50.3017 52.4606 -60.3279 52.5925 -74.4233 7.53184 -58.6782 9.86399 -5.13934 TIMING: 47070000 CPU: 39008.7, 0.00846372/step Wall: 39008.7, 0.00846372/step, 6.88853 hours remaining, 3875.371094 MB of memory 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 1832.6488 10441.2502 6833.1968 72.7309 -67664.7299 -596.3284 0.0000 0.0000 22038.8308 -27042.4007 311.4900 -49081.2315 -26870.5781 311.5775 219.7364 227.7049 310808.9926 -9.7756 -9.7536 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47070000 LDB: ============= START OF LOAD BALANCING ============== 39013.2 LDB: ============== END OF LOAD BALANCING =============== 39013.2 LDB: =============== DONE WITH MIGRATION ================ 39013.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39013.6 LDB: Largest compute 89 load 0.042082 is 14.1% of average load 0.298905 LDB: Average compute 0.010203 is 3.4% of average load 0.298905 LDB: TIME 39013.6 LOAD: AVG 0.298905 MAX 0.318593 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39013.6 LOAD: AVG 0.298905 MAX 0.318593 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39013.6 LOAD: AVG 0.298905 MAX 0.315326 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39013.6 LDB: =============== DONE WITH MIGRATION ================ 39013.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47070500 -48.4201 -10.3027 -236.854 -10.3027 457.633 -80.4521 -236.854 -80.4521 -470.193 GPRESSURE: 47070500 -18.6665 -21.0689 -109.35 -94.1562 384.196 -58.911 32.2332 -235.414 -391.482 PRESSAVG: 47070500 17.7147 -2.80497 -69.0875 -2.80497 49.5534 54.6719 -69.0875 54.6719 -1.98141 GPRESSAVG: 47070500 17.9959 -1.41304 -71.6693 -3.69094 49.5245 56.8857 -70.2555 53.7656 -2.66891 TIMING: 47070500 CPU: 39013, 0.00848164/step Wall: 39013, 0.00848164/step, 6.90193 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47070500 1840.2767 10488.7039 6846.2312 81.2110 -67745.6014 -514.3357 0.0000 0.0000 21862.0610 -27141.4533 308.9915 -49003.5143 -26969.9564 310.4768 -20.3266 -8.6507 310619.2319 21.7623 21.6172 PRESSURE: 47071000 164.876 104.456 72.7077 104.456 387.262 87.5654 72.7077 87.5654 -91.3683 GPRESSURE: 47071000 39.103 39.9391 157.702 -2.14039 304.252 23.6803 -146.198 203.593 84.7085 PRESSAVG: 47071000 28.7815 20.7978 18.5524 20.7978 37.9081 24.0008 18.5524 24.0008 6.71443 GPRESSAVG: 47071000 28.3863 20.4524 19.6678 19.8698 38.7354 23.7319 16.8793 23.2218 5.49298 TIMING: 47071000 CPU: 39017.2, 0.00845755/step Wall: 39017.2, 0.00845755/step, 6.88116 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47071000 1896.7207 10348.9954 6819.1284 84.6130 -67562.6336 -710.5251 0.0000 0.0000 22222.8185 -26900.8826 314.0904 -49123.7011 -26715.7799 311.1366 153.5899 142.6878 310923.3977 24.4680 24.2049 PRESSURE: 47071500 -456.647 -172.829 -123.277 -172.829 149.962 -202.254 -123.277 -202.254 518.886 GPRESSURE: 47071500 -312.175 -105.215 57.2051 -251.117 11.913 -314.076 -86.8647 -48.9687 556.112 PRESSAVG: 47071500 -46.8087 72.2381 40.6665 72.2381 34.5013 -2.87988 40.6665 -2.87988 10.3049 GPRESSAVG: 47071500 -47.6752 74.258 39.9344 72.9645 33.4091 -3.58953 40.5994 -2.18786 11.0166 TIMING: 47071500 CPU: 39021.4, 0.00841421/step Wall: 39021.4, 0.00841421/step, 6.84473 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47071500 1844.5669 10361.0603 6834.5425 76.5799 -67606.6089 -621.8105 0.0000 0.0000 21730.5474 -27381.1224 307.1328 -49111.6698 -27206.0743 311.3077 70.7337 85.2833 311153.1825 -0.6675 -1.0832 LDB: ============= START OF LOAD BALANCING ============== 39026.8 LDB: ============== END OF LOAD BALANCING =============== 39026.8 LDB: =============== DONE WITH MIGRATION ================ 39026.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39027.1 LDB: Largest compute 145 load 0.044840 is 14.9% of average load 0.301922 LDB: Average compute 0.010283 is 3.4% of average load 0.301922 LDB: TIME 39027.1 LOAD: AVG 0.301922 MAX 0.321414 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39027.1 LOAD: AVG 0.301922 MAX 0.321414 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39027.1 LOAD: AVG 0.301922 MAX 0.318302 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39027.1 LDB: =============== DONE WITH MIGRATION ================ 39027.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47072000 -150.306 81.1787 173.495 81.1787 -5.51097 -19.5935 173.495 -19.5935 472.315 GPRESSURE: 47072000 -113.452 84.0801 405.124 281.01 18.1849 177.427 190.604 -27.7008 395.411 PRESSAVG: 47072000 -7.64507 75.4969 51.8025 75.4969 5.67917 -6.90709 51.8025 -6.90709 0.20147 GPRESSAVG: 47072000 -7.53874 75.157 50.4886 75.7659 6.22666 -6.2573 53.071 -5.43934 2.67779 TIMING: 47072000 CPU: 39025.6, 0.00845783/step Wall: 39025.6, 0.00845783/step, 6.87904 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47072000 1858.0353 10379.4208 6845.0316 78.6869 -67787.6735 -648.5367 0.0000 0.0000 21842.6918 -27432.3438 308.7178 -49275.0356 -27266.4177 309.7873 105.4991 100.0477 310735.1636 -0.5881 0.4552 PRESSURE: 47072500 -436.271 77.9069 -106.545 77.9069 292.238 -114.043 -106.545 -114.043 -450.543 GPRESSURE: 47072500 -393.505 268.233 -55.1759 -138.646 249.368 -55.1155 -102.634 60.6495 -389.185 PRESSAVG: 47072500 -31.7499 -4.82499 8.87037 -4.82499 16.185 -64.8528 8.87037 -64.8528 14.2084 GPRESSAVG: 47072500 -31.0667 -5.35039 10.6034 -5.14878 14.645 -66.6618 9.24171 -64.5485 13.7785 TIMING: 47072500 CPU: 39029.9, 0.00842332/step Wall: 39029.9, 0.00842332/step, 6.8498 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47072500 1856.1764 10414.6814 6828.3669 93.7472 -67919.2449 -566.0130 0.0000 0.0000 21875.6307 -27416.6554 309.1833 -49292.2861 -27252.1608 309.1286 -198.1921 -177.7738 310238.2789 -0.4522 -0.8811 PRESSURE: 47073000 -102.992 -277.678 -379.393 -277.678 183.246 208.097 -379.393 208.097 647.809 GPRESSURE: 47073000 24.5815 -263.933 -315.203 -245.446 138.961 262.704 -361.073 -31.696 669.383 PRESSAVG: 47073000 4.85066 12.9931 -24.4157 12.9931 13.5111 14.1847 -24.4157 14.1847 -23.1155 GPRESSAVG: 47073000 3.06505 13.7447 -26.1473 11.1586 12.0176 13.1736 -23.1803 11.7833 -23.1352 TIMING: 47073000 CPU: 39034.1, 0.00843438/step Wall: 39034.1, 0.00843438/step, 6.85762 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47073000 1858.9391 10458.9617 6864.5906 95.1454 -67776.2389 -569.8785 0.0000 0.0000 21877.6905 -27190.7900 309.2125 -49068.4806 -27020.6286 309.3758 242.6876 277.6415 311580.8199 -1.5846 -2.6842 PRESSURE: 47073500 343.348 71.226 112.888 71.226 -417.077 147.697 112.888 147.697 23.1141 GPRESSURE: 47073500 441.5 -60.3345 277.692 39.1769 -424.068 308.463 20.8475 98.3788 30.4583 PRESSAVG: 47073500 19.5377 -38.7109 49.1218 -38.7109 -13.3086 -22.1885 49.1218 -22.1885 39.978 GPRESSAVG: 47073500 19.5601 -40.7555 49.6594 -36.6082 -12.0286 -22.0404 50.2021 -22.0991 40.4311 TIMING: 47073500 CPU: 39038.3, 0.00845322/step Wall: 39038.3, 0.00845322/step, 6.87176 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47073500 1891.6325 10401.3092 6792.3990 88.9365 -67712.3123 -741.6704 0.0000 0.0000 21885.5051 -27394.2004 309.3229 -49279.7055 -27234.5063 309.8427 -16.8714 15.9636 310304.6982 15.4024 15.9875 LDB: ============= START OF LOAD BALANCING ============== 39040.3 LDB: ============== END OF LOAD BALANCING =============== 39040.3 LDB: =============== DONE WITH MIGRATION ================ 39040.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39040.6 LDB: Largest compute 145 load 0.045686 is 15.2% of average load 0.300225 LDB: Average compute 0.010252 is 3.4% of average load 0.300225 LDB: TIME 39040.6 LOAD: AVG 0.300225 MAX 0.324034 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39040.6 LOAD: AVG 0.300225 MAX 0.324034 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39040.6 LOAD: AVG 0.300225 MAX 0.316548 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39040.6 LDB: =============== DONE WITH MIGRATION ================ 39040.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47074000 167.147 -631.105 -626.466 -631.105 -158.687 284.314 -626.466 284.314 -252.525 GPRESSURE: 47074000 157.263 -527.626 -676.064 -624.791 -62.5425 254.789 -323.478 22.9787 -146.039 PRESSAVG: 47074000 -47.0193 -16.8567 9.61367 -16.8567 54.3689 -9.10055 9.61367 -9.10055 9.87659 GPRESSAVG: 47074000 -47.0887 -15.5304 8.82617 -18.2622 53.4589 -9.35614 9.15024 -9.75388 9.77828 TIMING: 47074000 CPU: 39042.6, 0.00852473/step Wall: 39042.6, 0.00852473/step, 6.92871 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47074000 1855.4942 10429.0729 6794.8718 89.3097 -67695.6418 -654.6505 0.0000 0.0000 21671.8626 -27509.6812 306.3033 -49181.5438 -27337.5482 309.9700 -81.3554 -17.1062 311592.0416 5.7421 5.3828 PRESSURE: 47074500 306.582 -194.679 -59.1109 -194.679 948.314 -427.142 -59.1109 -427.142 73.5606 GPRESSURE: 47074500 381.239 -158.737 -137.33 -245.931 940.438 -335.775 -19.2176 -313.432 41.5276 PRESSAVG: 47074500 -95.2044 50.0633 36.4169 50.0633 58.9057 -15.7773 36.4169 -15.7773 5.24944 GPRESSAVG: 47074500 -95.9011 47.9836 34.8145 48.8642 60.8172 -14.2332 37.5121 -16.1671 6.31539 TIMING: 47074500 CPU: 39046.8, 0.00838885/step Wall: 39046.8, 0.00838885/step, 6.81711 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47074500 1847.5998 10361.6600 6806.7758 86.9060 -68033.3679 -280.7617 0.0000 0.0000 22021.6897 -27189.4983 311.2477 -49211.1880 -27022.4037 309.9946 442.8189 454.4017 310803.8770 -10.3498 -9.5895 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 -649.53 -119.93 -143.852 -119.93 -589.319 168.002 -143.852 168.002 -392.413 GPRESSURE: 47075000 -447.172 -138.596 -174.721 -251.962 -614.833 222.665 -413.346 45.2975 -484.427 PRESSAVG: 47075000 -32.8798 40.4025 79.773 40.4025 27.3124 14.4709 79.773 14.4709 6.57789 GPRESSAVG: 47075000 -31.6271 40.6321 84.2359 43.0391 26.8612 13.5924 77.0248 13.7005 7.19853 TIMING: 47075000 CPU: 39051, 0.00858116/step Wall: 39051, 0.00858116/step, 6.97219 hours remaining, 3875.371094 MB of memory 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 1965.4934 10322.2066 6730.1954 94.8434 -67577.8396 -736.4292 0.0000 0.0000 21774.9808 -27426.5492 307.7608 -49201.5300 -27255.5934 310.0902 -543.7541 -515.4774 311750.2472 0.3368 0.8109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47075000 LDB: ============= START OF LOAD BALANCING ============== 39053.9 LDB: ============== END OF LOAD BALANCING =============== 39053.9 LDB: =============== DONE WITH MIGRATION ================ 39053.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39054.2 LDB: Largest compute 89 load 0.042400 is 14.1% of average load 0.300421 LDB: Average compute 0.010237 is 3.4% of average load 0.300421 LDB: TIME 39054.2 LOAD: AVG 0.300421 MAX 0.325252 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39054.2 LOAD: AVG 0.300421 MAX 0.325252 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39054.2 LOAD: AVG 0.300421 MAX 0.316321 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39054.2 LDB: =============== DONE WITH MIGRATION ================ 39054.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47075500 -36.8864 239.755 -30.1932 239.755 124.576 -157.791 -30.1932 -157.791 -237.319 GPRESSURE: 47075500 -113.321 265.562 3.9248 319.19 196.727 44.4912 -46.5487 -242.661 -218.516 PRESSAVG: 47075500 13.9745 62.4746 38.496 62.4746 -23.5627 -36.1157 38.496 -36.1157 3.0114 GPRESSAVG: 47075500 13.7582 62.6057 34.9939 63.5364 -24.3354 -36.9185 42.4602 -34.9652 3.86638 TIMING: 47075500 CPU: 39055.3, 0.00847094/step Wall: 39055.3, 0.00847093/step, 6.88146 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47075500 1835.6255 10367.9768 6835.5555 83.0034 -67674.2528 -586.7022 0.0000 0.0000 21934.9270 -27203.8668 310.0214 -49138.7938 -27034.0167 310.1229 -49.8763 -45.0365 311300.6861 -2.1923 -2.2369 PRESSURE: 47076000 76.173 89.9422 314.956 89.9422 -46.4045 160.104 314.956 160.104 18.4425 GPRESSURE: 47076000 154.025 -47.7102 403.929 355.646 -123.389 233.355 309.349 153.243 74.1401 PRESSAVG: 47076000 42.8921 0.874454 35.4 0.874454 67.1511 -8.97121 35.4 -8.97121 11.2484 GPRESSAVG: 47076000 41.5044 3.71317 37.7198 -0.0174437 67.578 -9.2957 35.4849 -10.2482 10.1568 TIMING: 47076000 CPU: 39059.5, 0.00843865/step Wall: 39059.5, 0.00843865/step, 6.85406 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47076000 1898.0255 10351.7160 6846.7778 73.2782 -67639.8582 -550.9154 0.0000 0.0000 22009.6603 -27011.3159 311.0777 -49020.9762 -26840.9998 310.3633 16.0704 34.9253 311985.6881 40.4305 39.7464 PRESSURE: 47076500 -248.791 -178.068 -274.427 -178.068 -461.009 -123.038 -274.427 -123.038 720.467 GPRESSURE: 47076500 -211.596 -249.38 -318.549 -137.2 -245.279 -177.436 -90.9729 -117.126 543.029 PRESSAVG: 47076500 -37.7323 14.9123 -22.4299 14.9123 -22.4179 22.6174 -22.4299 22.6174 -8.70354 GPRESSAVG: 47076500 -36.8002 14.1784 -23.447 15.3028 -23.7427 22.6469 -19.9645 23.836 -9.63223 TIMING: 47076500 CPU: 39063.7, 0.00841127/step Wall: 39063.7, 0.00841127/step, 6.83065 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47076500 1914.8372 10226.1114 6820.1023 90.7170 -67868.6223 -407.7426 0.0000 0.0000 22027.8413 -27196.7557 311.3346 -49224.5970 -27023.9611 310.3446 3.5553 28.7180 312519.5548 -22.9512 -23.3917 LDB: ============= START OF LOAD BALANCING ============== 39067.4 LDB: ============== END OF LOAD BALANCING =============== 39067.4 LDB: =============== DONE WITH MIGRATION ================ 39067.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39067.7 LDB: Largest compute 128 load 0.043098 is 14.3% of average load 0.301521 LDB: Average compute 0.010226 is 3.4% of average load 0.301521 LDB: TIME 39067.7 LOAD: AVG 0.301521 MAX 0.325061 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39067.7 LOAD: AVG 0.301521 MAX 0.325061 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39067.7 LOAD: AVG 0.301521 MAX 0.318081 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39067.7 LDB: =============== DONE WITH MIGRATION ================ 39067.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47077000 146.276 4.3771 -200.655 4.3771 208.675 -13.7871 -200.655 -13.7871 -4.02487 GPRESSURE: 47077000 211.752 30.644 -35.3739 -93.8995 249.348 -68.0346 -139.45 33.7315 -50.0235 PRESSAVG: 47077000 -66.9509 -38.321 1.17717 -38.321 41.8781 46.436 1.17717 46.436 -34.7242 GPRESSAVG: 47077000 -67.2018 -37.5868 0.563258 -40.2298 42.7751 46.0903 0.613679 46.1187 -34.2517 TIMING: 47077000 CPU: 39067.9, 0.00845032/step Wall: 39067.9, 0.00845032/step, 6.86119 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47077000 1877.5276 10280.4062 6853.1774 80.2702 -67755.9380 -481.2655 0.0000 0.0000 21884.7953 -27261.0268 309.3129 -49145.8221 -27085.3157 310.1708 116.9755 137.0256 311151.2887 -19.9323 -19.5595 PRESSURE: 47077500 -298.151 116.539 44.5843 116.539 -282.478 -14.2444 44.5843 -14.2444 -593.776 GPRESSURE: 47077500 -411.004 36.3565 -35.825 -128.552 -229.588 -177.046 193.556 -89.5358 -453.059 PRESSAVG: 47077500 -17.8945 -62.3226 45.7541 -62.3226 30.3411 59.1106 45.7541 59.1106 41.0386 GPRESSAVG: 47077500 -18.9324 -62.2835 44.3434 -61.5834 29.404 59.1299 46.8695 56.1657 42.382 TIMING: 47077500 CPU: 39072.1, 0.00841153/step Wall: 39072.1, 0.00841153/step, 6.82853 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47077500 1907.5154 10366.8339 6849.7945 75.2634 -67685.1332 -556.3992 0.0000 0.0000 21893.6716 -27148.4536 309.4383 -49042.1252 -26978.7341 310.3612 -391.4685 -364.5502 312009.5628 17.8284 17.6179 PRESSURE: 47078000 -467.447 -85.6415 69.9358 -85.6415 -453.597 -53.9395 69.9358 -53.9395 -738.14 GPRESSURE: 47078000 -349.035 -218.696 226.803 107.531 -598.884 54.9756 9.11015 -179.232 -668.674 PRESSAVG: 47078000 -29.9987 -41.8845 69.3294 -41.8845 13.687 -98.928 69.3294 -98.928 34.3369 GPRESSAVG: 47078000 -29.5599 -41.8747 70.8982 -39.8098 12.5436 -100.988 69.7341 -97.0389 33.6896 TIMING: 47078000 CPU: 39076.4, 0.00845955/step Wall: 39076.4, 0.00845955/step, 6.86634 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47078000 1837.0100 10301.2795 6808.8664 76.9423 -67699.2330 -656.6958 0.0000 0.0000 21867.9023 -27463.9283 309.0741 -49331.8306 -27289.0887 309.5839 -553.0615 -538.8641 311214.0578 6.0084 5.5578 LDB: ============= START OF LOAD BALANCING ============== 39080.9 LDB: ============== END OF LOAD BALANCING =============== 39080.9 LDB: =============== DONE WITH MIGRATION ================ 39080.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39081.2 LDB: Largest compute 2939 load 0.042964 is 14.4% of average load 0.298408 LDB: Average compute 0.010225 is 3.4% of average load 0.298408 LDB: TIME 39081.2 LOAD: AVG 0.298408 MAX 0.327708 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39081.2 LOAD: AVG 0.298408 MAX 0.327708 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39081.2 LOAD: AVG 0.298408 MAX 0.31402 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39081.2 LDB: =============== DONE WITH MIGRATION ================ 39081.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47078500 8.44861 198.601 54.0718 198.601 525.35 -43.7027 54.0718 -43.7027 499.087 GPRESSURE: 47078500 149.897 9.44854 64.6876 379.727 419.001 26.5325 53.115 -208.66 535.932 PRESSAVG: 47078500 -53.6493 -19.696 47.7835 -19.696 54.206 -38.5754 47.7835 -38.5754 -4.86338 GPRESSAVG: 47078500 -53.1627 -20.1483 47.1679 -19.716 54.4014 -37.3191 46.922 -38.8319 -5.13476 TIMING: 47078500 CPU: 39080.6, 0.00845711/step Wall: 39080.6, 0.00845711/step, 6.86318 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47078500 1893.9616 10250.0129 6847.5578 73.9957 -68110.8527 -394.0046 0.0000 0.0000 21889.2230 -27550.1063 309.3754 -49439.3292 -27376.7152 308.5424 344.2955 368.2767 310780.1594 -1.4356 -1.2987 PRESSURE: 47079000 -232.807 244.566 382.85 244.566 -179.483 -234.812 382.85 -234.812 92.6052 GPRESSURE: 47079000 -234.222 269.683 312.358 318.176 97.6486 -362.053 208.658 -347.036 -84.0832 PRESSAVG: 47079000 -109.178 2.35421 7.7756 2.35421 33.6038 -2.65563 7.7756 -2.65563 6.20695 GPRESSAVG: 47079000 -108.556 4.69274 5.48633 2.26856 31.8041 -4.2184 8.99195 -0.134305 5.04721 TIMING: 47079000 CPU: 39084.8, 0.00844892/step Wall: 39084.8, 0.00844892/step, 6.85536 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47079000 1872.9167 10256.4470 6860.1555 88.4869 -67651.5358 -690.7644 0.0000 0.0000 21980.3035 -27283.9905 310.6627 -49264.2940 -27113.7851 309.0039 -106.5617 -73.5522 310972.8786 -23.1225 -23.9015 PRESSURE: 47079500 293.997 -133.372 183.099 -133.372 -44.1765 -255.685 183.099 -255.685 -402.73 GPRESSURE: 47079500 112.137 -303.683 170.5 -99.8409 142.65 -255.576 254.24 -135.85 -382.657 PRESSAVG: 47079500 -66.3837 -2.01179 70.1448 -2.01179 60.9111 0.853485 70.1448 0.853486 6.23763 GPRESSAVG: 47079500 -67.7079 -1.67384 69.398 -0.251184 62.0001 2.51688 70.2966 0.639906 7.25292 TIMING: 47079500 CPU: 39089, 0.00843591/step Wall: 39089, 0.00843591/step, 6.84363 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47079500 1843.4948 10391.4914 6871.1873 93.3800 -67646.3001 -496.7345 0.0000 0.0000 21890.5887 -27052.8925 309.3947 -48943.4812 -26892.4827 311.3148 -50.9698 -42.6233 313418.4998 0.2550 0.5150 LDB: ============= START OF LOAD BALANCING ============== 39094.4 LDB: ============== END OF LOAD BALANCING =============== 39094.4 LDB: =============== DONE WITH MIGRATION ================ 39094.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39094.7 LDB: Largest compute 89 load 0.042071 is 14.1% of average load 0.297995 LDB: Average compute 0.010155 is 3.4% of average load 0.297995 LDB: TIME 39094.7 LOAD: AVG 0.297995 MAX 0.319354 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39094.7 LOAD: AVG 0.297995 MAX 0.319354 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39094.7 LOAD: AVG 0.297995 MAX 0.314331 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39094.7 LDB: =============== DONE WITH MIGRATION ================ 39094.7 Info: useSync: 1 useProxySync: 0 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 223.206 57.96 -38.9981 57.96 655.433 5.74634 -38.9981 5.74634 -247.489 GPRESSURE: 47080000 148.24 86.4004 114.5 86.045 629.241 214.115 -221.36 78.9934 -139.191 PRESSAVG: 47080000 -26.5684 -24.4559 110.059 -24.4559 132.29 21.1018 110.059 21.1018 -17.1784 GPRESSAVG: 47080000 -26.1342 -24.0998 111.066 -23.8763 129.939 20.7932 111.138 19.6368 -15.6174 TIMING: 47080000 CPU: 39093.3, 0.00842521/step Wall: 39093.3, 0.00842521/step, 6.83378 hours remaining, 3875.371094 MB of memory 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 1868.4147 10406.4695 6866.1594 88.9180 -67803.1159 -417.2599 0.0000 0.0000 21931.0000 -27059.4142 309.9659 -48990.4142 -26893.9193 311.1774 210.3834 212.7634 312939.5005 29.5144 29.3957 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47080000 PRESSURE: 47080500 -77.4637 -204.317 -252.319 -204.317 5.68448 292.629 -252.319 292.629 -675.721 GPRESSURE: 47080500 -93.8226 -260.117 -167.676 -377.308 26.9377 409.568 -282.789 275.241 -586.605 PRESSAVG: 47080500 -116.775 30.2352 56.2859 30.2352 10.8875 -55.3392 56.2859 -55.3392 26.4741 GPRESSAVG: 47080500 -115.476 29.6608 58.2997 29.4143 12.9584 -55.7404 56.4725 -53.9948 27.3907 TIMING: 47080500 CPU: 39097.5, 0.00840612/step Wall: 39097.5, 0.00840612/step, 6.81713 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47080500 1930.3984 10407.6856 6872.3257 75.3988 -67794.8971 -532.7215 0.0000 0.0000 22065.6855 -26976.1246 311.8695 -49041.8101 -26808.5845 312.4600 -249.1668 -217.8300 312198.1446 -26.4711 -25.0425 PRESSURE: 47081000 -352.415 210.083 175.591 210.083 327.085 -426.027 175.591 -426.027 175.869 GPRESSURE: 47081000 -276.745 312.971 276.293 210.551 294.902 -304.287 -13.3273 -290.353 190.269 PRESSAVG: 47081000 -49.6962 -2.87816 85.8623 -2.87816 75.322 -19.7069 85.8623 -19.7069 24.2424 GPRESSAVG: 47081000 -47.6698 -2.38156 85.2297 -2.92258 76.066 -17.7473 86.6747 -22.0573 24.6224 TIMING: 47081000 CPU: 39101.7, 0.00842813/step Wall: 39101.7, 0.00842813/step, 6.83381 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47081000 1851.8276 10364.5950 6897.0244 93.3516 -67825.5831 -668.8297 0.0000 0.0000 21967.5631 -27320.0510 310.4827 -49287.6142 -27150.3153 311.2166 50.1799 69.4753 311133.6364 16.6227 17.6729 PRESSURE: 47081500 -159.457 -190.585 -90.2375 -190.585 -115.969 -216.444 -90.2375 -216.444 111.016 GPRESSURE: 47081500 -152.496 27.8443 -276.28 -230.152 -200.559 -160.191 3.28853 37.853 249.138 PRESSAVG: 47081500 -49.048 31.294 -34.1199 31.294 9.25182 -70.2476 -34.1199 -70.2476 6.03731 GPRESSAVG: 47081500 -48.6109 34.2584 -34.4051 29.166 11.4104 -68.4973 -31.921 -69.0608 4.18928 TIMING: 47081500 CPU: 39105.9, 0.00844095/step Wall: 39105.9, 0.00844095/step, 6.84303 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47081500 1896.9949 10391.5079 6827.5165 93.3274 -67902.7968 -592.6977 0.0000 0.0000 21798.0881 -27488.0596 308.0874 -49286.1477 -27320.9086 309.0708 -54.8035 -34.6392 310866.6327 -11.2529 -11.0038 LDB: ============= START OF LOAD BALANCING ============== 39107.9 LDB: ============== END OF LOAD BALANCING =============== 39107.9 LDB: =============== DONE WITH MIGRATION ================ 39107.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39108.2 LDB: Largest compute 128 load 0.040909 is 13.6% of average load 0.300475 LDB: Average compute 0.010237 is 3.4% of average load 0.300475 LDB: TIME 39108.2 LOAD: AVG 0.300475 MAX 0.329196 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39108.2 LOAD: AVG 0.300475 MAX 0.329196 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39108.2 LOAD: AVG 0.300475 MAX 0.316548 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39108.2 LDB: =============== DONE WITH MIGRATION ================ 39108.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47082000 386.483 333.871 -190.449 333.871 448.339 -428.134 -190.449 -428.134 158.568 GPRESSURE: 47082000 385.831 163.19 -165.848 251.455 469.534 -329.762 -188.085 -369.865 221.382 PRESSAVG: 47082000 -29.9292 7.22583 5.53286 7.22583 -2.70593 38.214 5.53286 38.214 20.4448 GPRESSAVG: 47082000 -29.12 3.97227 4.06104 10.4338 -3.05524 36.0028 5.50491 36.9962 19.2761 TIMING: 47082000 CPU: 39110.1, 0.00847635/step Wall: 39110.1, 0.00847635/step, 6.87055 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47082000 1894.1832 10370.4912 6846.5648 87.3656 -67986.5856 -417.2007 0.0000 0.0000 21906.9923 -27298.1891 309.6266 -49205.1814 -27132.9780 309.0315 331.1300 358.9155 309331.2160 -4.0635 -4.2997 PRESSURE: 47082500 136.053 84.9698 -277.932 84.9698 -30.5806 -198.431 -277.932 -198.431 -169.516 GPRESSURE: 47082500 187.24 -18.2962 -355.146 215.638 -89.8779 -163.471 -274.711 -34.1831 -182.118 PRESSAVG: 47082500 -65.0539 -5.78116 0.729737 -5.78116 70.947 -41.0223 0.729737 -41.0223 17.1557 GPRESSAVG: 47082500 -65.8315 -8.16782 -0.725269 -5.55777 71.711 -41.8071 1.46277 -38.9492 18.3889 TIMING: 47082500 CPU: 39114.3, 0.00842924/step Wall: 39114.3, 0.00842924/step, 6.8312 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47082500 1911.1325 10225.2681 6784.9662 77.6113 -67580.4256 -629.4455 0.0000 0.0000 22086.1506 -27124.7425 312.1588 -49210.8930 -26949.1838 310.2259 -21.3480 -28.2520 311948.7892 7.6829 8.0895 PRESSURE: 47083000 642.184 -180.474 -158.496 -180.474 -53.3923 108.482 -158.496 108.482 -105.376 GPRESSURE: 47083000 569.902 -142.903 -105.204 -140.065 98.4339 20.0448 -139.012 165.656 -101.393 PRESSAVG: 47083000 -80.0515 -27.1191 46.1099 -27.1191 17.3992 65.4359 46.1099 65.4359 -13.6996 GPRESSAVG: 47083000 -77.8406 -26.7731 47.6617 -27.0077 18.3694 65.1619 45.6301 63.9105 -16.2483 TIMING: 47083000 CPU: 39118.6, 0.00847609/step Wall: 39118.6, 0.00847609/step, 6.86799 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47083000 1876.2006 10319.4821 6840.7000 83.8006 -67692.2489 -590.8759 0.0000 0.0000 21978.0543 -27184.8872 310.6310 -49162.9414 -27020.8908 310.3480 161.1385 188.9809 310878.3879 -25.4507 -25.2398 LDB: ============= START OF LOAD BALANCING ============== 39121.4 LDB: ============== END OF LOAD BALANCING =============== 39121.4 LDB: =============== DONE WITH MIGRATION ================ 39121.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39121.7 LDB: Largest compute 130 load 0.042844 is 14.3% of average load 0.299087 LDB: Average compute 0.010221 is 3.4% of average load 0.299087 LDB: TIME 39121.7 LOAD: AVG 0.299087 MAX 0.334824 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39121.7 LOAD: AVG 0.299087 MAX 0.334824 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39121.8 LOAD: AVG 0.299087 MAX 0.315512 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39121.8 LDB: =============== DONE WITH MIGRATION ================ 39121.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47083500 521.057 -82.6486 252.084 -82.6486 819.386 -368.547 252.084 -368.547 -380.059 GPRESSURE: 47083500 448.23 -59.2739 379.171 -110.042 910.884 -448.356 121.897 -437.59 -350.7 PRESSAVG: 47083500 -15.6303 -22.0353 -0.383639 -22.0353 30.8515 2.8251 -0.383639 2.8251 0.202769 GPRESSAVG: 47083500 -17.5776 -20.6256 1.35023 -21.6924 32.5796 2.64764 -1.54289 0.460411 0.979802 TIMING: 47083500 CPU: 39122.8, 0.00846731/step Wall: 39122.8, 0.0084673/step, 6.85969 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47083500 1939.1328 10379.6165 6841.0334 79.7268 -68026.9805 -387.6900 0.0000 0.0000 22041.7476 -27133.4133 311.5312 -49175.1609 -26958.1890 310.8507 320.1280 336.1378 311339.0292 5.1413 5.3272 PRESSURE: 47084000 -44.3448 -455.151 -231.862 -455.151 481.768 480.838 -231.862 480.838 302.357 GPRESSURE: 47084000 130.635 -442.098 -162.358 -500.249 382.798 352.838 -187.168 324.674 257.311 PRESSAVG: 47084000 -60.5002 -80.9912 -8.7474 -80.9912 84.1479 -32.8941 -8.7474 -32.8941 11.9768 GPRESSAVG: 47084000 -60.7371 -80.5163 -7.57165 -80.5849 82.9323 -32.4637 -8.89369 -32.9135 10.6048 TIMING: 47084000 CPU: 39127.1, 0.00849425/step Wall: 39127.1, 0.00849425/step, 6.88034 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47084000 1882.0124 10475.2737 6875.9494 89.4850 -67881.1763 -579.7637 0.0000 0.0000 22022.4600 -27115.7595 311.2586 -49138.2195 -26950.2145 310.7500 246.5936 256.9149 311024.9982 11.8749 10.9333 PRESSURE: 47084500 -312.716 -15.5416 324.414 -15.5416 -168.076 -285.456 324.414 -285.456 895.838 GPRESSURE: 47084500 -327.41 162.347 325.456 120.329 40.2503 -309.558 227.462 -51.9598 751.332 PRESSAVG: 47084500 -16.9705 -30.6186 -76.1729 -30.6186 60.8133 47.9042 -76.1729 47.9042 1.89384 GPRESSAVG: 47084500 -17.034 -30.2381 -77.7901 -30.8293 61.3496 49.5017 -74.559 47.7481 0.549587 TIMING: 47084500 CPU: 39131.3, 0.00849708/step Wall: 39131.3, 0.00849708/step, 6.88145 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47084500 1857.3498 10369.7876 6872.0865 88.7743 -67941.2355 -435.2988 0.0000 0.0000 21987.5562 -27200.9798 310.7653 -49188.5360 -27027.4056 311.3163 138.3487 154.7238 310162.7966 15.2456 14.9551 LDB: ============= START OF LOAD BALANCING ============== 39135 LDB: ============== END OF LOAD BALANCING =============== 39135 LDB: =============== DONE WITH MIGRATION ================ 39135 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39135.3 LDB: Largest compute 1260 load 0.040773 is 13.5% of average load 0.300925 LDB: Average compute 0.010269 is 3.4% of average load 0.300925 LDB: TIME 39135.3 LOAD: AVG 0.300925 MAX 0.323653 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39135.3 LOAD: AVG 0.300925 MAX 0.323653 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39135.3 LOAD: AVG 0.300925 MAX 0.317273 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39135.3 LDB: =============== DONE WITH MIGRATION ================ 39135.3 Info: useSync: 1 useProxySync: 0 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 180.241 -197.438 -158.669 -197.438 -33.8375 -127.566 -158.669 -127.566 -108.631 GPRESSURE: 47085000 284.264 -36.3194 -162.768 -87.3775 -52.0124 -111.725 13.6418 -49.8179 -208.373 PRESSAVG: 47085000 -91.8323 -69.4844 8.76183 -69.4844 35.8125 -24.6218 8.76183 -24.6218 25.9775 GPRESSAVG: 47085000 -91.5345 -70.3553 8.51657 -69.4516 34.0073 -25.2703 8.76823 -23.7821 25.7962 TIMING: 47085000 CPU: 39135.6, 0.00855885/step Wall: 39135.6, 0.00855885/step, 6.93029 hours remaining, 3875.371094 MB of memory 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 1940.1142 10312.0883 6944.7421 89.4602 -68046.8078 -487.7350 0.0000 0.0000 22123.4582 -27124.6798 312.6861 -49248.1380 -26959.5955 311.1691 12.5909 7.9596 310429.6147 -10.0141 -10.5770 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47085000 PRESSURE: 47085500 48.552 -20.7794 -198.351 -20.7794 -146.593 32.1241 -198.351 32.1241 -49.6156 GPRESSURE: 47085500 136.016 -96.0964 -188.932 50.0962 -89.5071 12.321 -237.744 92.1386 -122.97 PRESSAVG: 47085500 -15.2787 5.68226 10.695 5.68226 -39.7989 -4.93477 10.695 -4.93477 -8.91639 GPRESSAVG: 47085500 -15.3303 5.83806 12.2756 4.68473 -38.6381 -5.45897 13.1286 -3.12215 -7.63828 TIMING: 47085500 CPU: 39139.8, 0.00844678/step Wall: 39139.8, 0.00844678/step, 6.83838 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47085500 1851.5230 10463.2300 6849.6298 87.7534 -67841.9446 -659.8533 0.0000 0.0000 22085.8438 -27163.8179 312.1544 -49249.6617 -27001.2009 310.8707 -49.2188 -25.4869 310337.7968 -21.3313 -20.5356 PRESSURE: 47086000 112.717 -90.1896 -110.128 -90.1896 -348.928 168.315 -110.128 168.315 186.272 GPRESSURE: 47086000 51.8689 130.533 -101.77 -124.174 -294.501 -66.6061 -245.375 204.959 264.268 PRESSAVG: 47086000 -1.71263 10.9817 -29.8761 10.9817 47.8222 -36.0719 -29.8761 -36.0719 -21.6643 GPRESSAVG: 47086000 -0.202774 10.9333 -28.4345 12.307 50.5821 -35.8223 -30.8602 -37.4977 -21.9783 TIMING: 47086000 CPU: 39144, 0.00846011/step Wall: 39144, 0.00846011/step, 6.84799 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47086000 1876.2003 10338.2376 6872.2469 92.7820 -67761.9656 -539.2825 0.0000 0.0000 21867.1658 -27254.6156 309.0637 -49121.7814 -27093.5708 310.7546 -16.6465 7.2118 311659.2530 8.1484 9.4670 LDB: ============= START OF LOAD BALANCING ============== 39148.6 LDB: ============== END OF LOAD BALANCING =============== 39148.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 39148.6 LDB: ============= START OF LOAD BALANCING ============== 39148.9 LDB: Largest compute 2970 load 0.041670 is 13.8% of average load 0.301092 LDB: Average compute 0.010228 is 3.4% of average load 0.301092 LDB: TIME 39148.9 LOAD: AVG 0.301092 MAX 0.332211 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39148.9 LOAD: AVG 0.301092 MAX 0.332211 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39148.9 LOAD: AVG 0.301092 MAX 0.317506 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39148.9 LDB: =============== DONE WITH MIGRATION ================ 39148.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47086500 314.433 158.698 29.6835 158.698 -150.752 -158.717 29.6835 -158.717 -372.131 GPRESSURE: 47086500 305.169 248.936 103.509 14.1735 -133.161 -19.8064 -258.231 -140.234 -270.702 PRESSAVG: 47086500 -20.0493 -8.2661 -69.3722 -8.2661 20.0433 -1.0298 -69.3722 -1.0298 16.3883 GPRESSAVG: 47086500 -18.3346 -7.77627 -71.082 -9.54982 20.0728 -2.0105 -68.6713 0.383117 16.5105 TIMING: 47086500 CPU: 39148.3, 0.00856533/step Wall: 39148.3, 0.00856533/step, 6.93197 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47086500 1879.4163 10388.0856 6824.5651 94.3336 -67709.6500 -682.5200 0.0000 0.0000 21931.8825 -27273.8867 309.9784 -49205.7693 -27101.8017 310.0443 -69.4835 -32.8979 310438.5162 5.4608 6.0829 PRESSURE: 47087000 651.213 -291.122 37.4029 -291.122 606.129 255.397 37.4029 255.397 741.559 GPRESSURE: 47087000 632.721 -127.3 54.6023 -491.075 609.911 223.476 12.3032 163.167 827.368 PRESSAVG: 47087000 73.7224 -46.0867 -86.9652 -46.0867 10.0664 -39.6911 -86.9652 -39.6911 -28.9093 GPRESSAVG: 47087000 75.4503 -48.4792 -87.4087 -45.1955 9.48293 -39.8729 -84.409 -39.2964 -27.9975 TIMING: 47087000 CPU: 39152.6, 0.00849107/step Wall: 39152.6, 0.00849107/step, 6.87069 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47087000 1859.6266 10361.0701 6830.4901 76.6951 -67986.6203 -250.6239 0.0000 0.0000 21887.1716 -27222.1909 309.3465 -49109.3624 -27053.5374 310.9307 666.3003 689.9998 311045.9603 18.2932 18.9786 PRESSURE: 47087500 -411.702 -60.0199 -124.37 -60.0199 28.8683 108.37 -124.37 108.37 -132.707 GPRESSURE: 47087500 -457.313 -28.4423 -261.407 -149.243 51.459 223.468 44.6236 66.738 -145.763 PRESSAVG: 47087500 -31.6178 -86.7338 -107.71 -86.7338 37.5443 -91.4669 -107.71 -91.4669 -8.52515 GPRESSAVG: 47087500 -33.2519 -86.0067 -108.712 -88.1742 39.2635 -92.0106 -106.298 -91.0613 -10.3829 TIMING: 47087500 CPU: 39156.8, 0.00853367/step Wall: 39156.8, 0.00853367/step, 6.90397 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47087500 1901.1087 10472.6934 6856.1494 80.2045 -67816.2206 -532.4761 0.0000 0.0000 21907.2336 -27131.3072 309.6300 -49038.5408 -26964.0681 310.5364 -171.8469 -183.8722 312125.9757 -0.8662 -1.4571 LDB: ============= START OF LOAD BALANCING ============== 39162.2 LDB: ============== END OF LOAD BALANCING =============== 39162.2 LDB: =============== DONE WITH MIGRATION ================ 39162.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39162.6 LDB: Largest compute 3236 load 0.041877 is 14.0% of average load 0.298370 LDB: Average compute 0.010165 is 3.4% of average load 0.298370 LDB: TIME 39162.6 LOAD: AVG 0.29837 MAX 0.325406 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39162.6 LOAD: AVG 0.29837 MAX 0.325406 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39162.6 LOAD: AVG 0.29837 MAX 0.314574 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39162.6 LDB: =============== DONE WITH MIGRATION ================ 39162.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47088000 -125.228 57.3725 57.7606 57.3725 -80.8567 -82.9804 57.7606 -82.9804 -389.131 GPRESSURE: 47088000 -151.17 272.211 64.3151 -51.4247 16.7748 81.8327 119.468 -78.558 -307.587 PRESSAVG: 47088000 -14.6228 -17.3619 -24.3236 -17.3619 -13.4142 -68.5532 -24.3236 -68.5532 3.62774 GPRESSAVG: 47088000 -13.755 -15.9913 -22.8251 -18.5059 -14.1863 -69.1523 -26.6201 -67.2665 3.48343 TIMING: 47088000 CPU: 39161.1, 0.00855322/step Wall: 39161.1, 0.00855322/step, 6.9186 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47088000 1869.1825 10280.4168 6866.3480 82.6810 -67907.5482 -353.6983 0.0000 0.0000 21923.6618 -27238.9564 309.8622 -49162.6182 -27065.9502 311.4662 -198.4050 -147.3271 313349.4607 -8.1364 -8.1526 PRESSURE: 47088500 378.227 66.806 139.347 66.806 -285.742 67.2908 139.347 67.2908 -431.712 GPRESSURE: 47088500 172.994 36.3004 227.499 34.2326 -173.919 61.4987 109.306 43.0452 -347.741 PRESSAVG: 47088500 19.8525 -21.256 -102.421 -21.256 50.6414 -30.5381 -102.421 -30.5381 -30.6908 GPRESSAVG: 47088500 17.7787 -20.5671 -99.8746 -22.1019 50.8288 -32.5654 -100.025 -29.5616 -33.5087 TIMING: 47088500 CPU: 39165.4, 0.00849574/step Wall: 39165.4, 0.00849574/step, 6.87093 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47088500 1821.6705 10456.3952 6862.5922 68.7477 -67903.0726 -599.2802 0.0000 0.0000 21888.7435 -27404.2037 309.3687 -49292.9472 -27234.6250 310.5612 -113.0757 -116.2217 310816.3346 13.2677 11.6996 PRESSURE: 47089000 -246.146 179.206 90.4119 179.206 988.535 169.224 90.4119 169.224 -181.82 GPRESSURE: 47089000 -124.597 310.302 102.106 240.956 863.861 125.967 61.2436 67.4797 -97.5034 PRESSAVG: 47089000 -63.3293 -27.7815 -25.472 -27.7815 140.653 -53.8873 -25.472 -53.8873 -0.0463255 GPRESSAVG: 47089000 -64.4371 -28.5523 -27.5315 -29.1682 141.855 -51.6383 -23.3784 -54.8498 -0.280346 TIMING: 47089000 CPU: 39169.6, 0.00849052/step Wall: 39169.6, 0.00849052/step, 6.86553 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47089000 1857.3679 10399.9707 6881.5829 72.7495 -67975.5967 -493.3057 0.0000 0.0000 21867.3384 -27389.8930 309.0661 -49257.2313 -27228.5279 310.5132 186.8564 213.9204 310959.1092 25.7590 25.7124 PRESSURE: 47089500 -292.57 -87.39 -308.931 -87.39 284.171 -97.9218 -308.931 -97.9218 373.274 GPRESSURE: 47089500 -218.268 -105.342 -166.302 -50.7824 165.95 -257.188 -31.316 -122.964 412.907 PRESSAVG: 47089500 -9.97432 -11.3819 -33.958 -11.3819 100.554 32.6024 -33.958 32.6024 16.496 GPRESSAVG: 47089500 -10.2049 -11.3706 -32.3364 -12.1847 101.303 30.4186 -35.2015 32.7383 15.0967 TIMING: 47089500 CPU: 39173.8, 0.00848582/step Wall: 39173.8, 0.00848581/step, 6.86054 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47089500 1869.1705 10312.9514 6853.9657 71.8128 -67803.5058 -637.5182 0.0000 0.0000 22009.3019 -27323.8216 311.0726 -49333.1235 -27155.8070 309.3596 121.6254 120.1964 311263.7116 35.6919 35.3984 LDB: ============= START OF LOAD BALANCING ============== 39175.8 LDB: ============== END OF LOAD BALANCING =============== 39175.8 LDB: =============== DONE WITH MIGRATION ================ 39175.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39176.2 LDB: Largest compute 89 load 0.042889 is 14.4% of average load 0.298464 LDB: Average compute 0.010198 is 3.4% of average load 0.298464 LDB: TIME 39176.2 LOAD: AVG 0.298464 MAX 0.330662 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39176.2 LOAD: AVG 0.298464 MAX 0.330662 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39176.2 LOAD: AVG 0.298464 MAX 0.314861 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39176.2 LDB: =============== DONE WITH MIGRATION ================ 39176.2 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 47090000 -310.004 47.1081 129.88 47.1081 -536.92 -32.8125 129.88 -32.8125 -303.494 GPRESSURE: 47090000 -277.72 -67.9166 -43.9958 -22.8927 -519.173 -72.892 297.438 -37.2669 -308.119 PRESSAVG: 47090000 -18.6099 -113.467 -44.1736 -113.467 -19.5397 5.08532 -44.1736 5.08532 10.3229 GPRESSAVG: 47090000 -19.3176 -112.025 -45.4872 -111.642 -21.2473 5.33894 -44.6511 4.21672 10.3803 TIMING: 47090000 CPU: 39178.1, 0.00846197/step Wall: 39178.1, 0.00846197/step, 6.84009 hours remaining, 3875.371094 MB of memory 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 1882.5825 10346.7653 6870.9761 97.5626 -67830.2395 -622.7073 0.0000 0.0000 21958.7189 -27296.3415 310.3577 -49255.0604 -27117.9400 309.3739 -383.4728 -368.3370 310842.0446 -9.2756 -10.0615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47090000 PRESSURE: 47090500 -758.635 -92.585 -24.4705 -92.585 -919.715 441.468 -24.4705 441.468 39.8669 GPRESSURE: 47090500 -684.355 -42.5064 -19.5174 17.8115 -922.426 521.901 110.629 329.737 42.1035 PRESSAVG: 47090500 3.20644 17.7207 7.77684 17.7207 50.8936 13.8921 7.77684 13.8921 22.0515 GPRESSAVG: 47090500 3.09196 18.6945 7.49709 18.8106 52.458 15.1397 5.15486 13.1378 22.3831 TIMING: 47090500 CPU: 39182.3, 0.00839209/step Wall: 39182.3, 0.00839209/step, 6.78244 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47090500 1873.7416 10438.4950 6849.8294 84.7060 -67601.9212 -566.3832 0.0000 0.0000 21884.8519 -27036.6805 309.3137 -48921.5323 -26871.0145 310.9584 -546.1609 -521.5594 312638.6750 25.3838 25.9777 PRESSURE: 47091000 25.601 343.588 226.317 343.588 403.774 68.9116 226.317 68.9116 890.615 GPRESSURE: 47091000 1.50164 346.218 205.863 420.194 418.737 18.9679 136.094 111.821 977.595 PRESSAVG: 47091000 -68.2791 0.373495 4.82717 0.373495 59.3825 -13.802 4.82717 -13.802 8.14751 GPRESSAVG: 47091000 -70.2969 0.370165 5.89577 0.978924 61.2447 -11.2059 4.60486 -14.74 7.72952 TIMING: 47091000 CPU: 39186.5, 0.00840104/step Wall: 39186.5, 0.00840104/step, 6.78851 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47091000 1901.2977 10415.5532 6859.5783 92.3285 -67779.3621 -418.9033 0.0000 0.0000 21870.4130 -27059.0949 309.1096 -48929.5078 -26882.6997 311.6632 439.9968 465.9447 312838.4648 -0.2497 -0.4409 LDB: ============= START OF LOAD BALANCING ============== 39189.3 LDB: ============== END OF LOAD BALANCING =============== 39189.3 LDB: =============== DONE WITH MIGRATION ================ 39189.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39189.6 LDB: Largest compute 145 load 0.047229 is 15.8% of average load 0.299690 LDB: Average compute 0.010221 is 3.4% of average load 0.299690 LDB: TIME 39189.6 LOAD: AVG 0.29969 MAX 0.326063 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39189.6 LOAD: AVG 0.29969 MAX 0.326063 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39189.6 LOAD: AVG 0.29969 MAX 0.315818 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39189.6 LDB: =============== DONE WITH MIGRATION ================ 39189.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47091500 -308.348 41.1445 21.2595 41.1445 434.427 82.7363 21.2595 82.7363 154.214 GPRESSURE: 47091500 -166.972 143.899 165.209 85.115 387.895 72.1431 -104.07 102.314 69.2735 PRESSAVG: 47091500 -24.0605 45.2491 -26.6766 45.2491 31.1779 -56.3697 -26.6766 -56.3697 19.6515 GPRESSAVG: 47091500 -22.4372 46.2396 -27.9724 44.0356 29.71 -58.0831 -25.9332 -55.2323 18.4835 TIMING: 47091500 CPU: 39190.7, 0.00846629/step Wall: 39190.7, 0.0084663/step, 6.84006 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47091500 1904.6761 10367.6901 6873.7832 84.0375 -67636.1015 -665.5352 0.0000 0.0000 21902.7397 -27168.7100 309.5665 -49071.4498 -26999.1480 310.5900 93.4312 96.7323 310906.7705 8.9230 8.5854 PRESSURE: 47092000 -229.473 -211.673 -33.3935 -211.673 -288.266 27.5492 -33.3935 27.5492 -267.917 GPRESSURE: 47092000 -241.179 -210.171 36.7146 -254.148 -140.219 200.604 47.9862 -28.0955 -349.295 PRESSAVG: 47092000 -15.9087 -18.7134 19.6535 -18.7134 35.1153 14.012 19.6535 14.012 -3.02502 GPRESSAVG: 47092000 -17.167 -21.0955 19.6113 -18.1848 37.4243 14.7441 20.3484 14.627 -2.92369 TIMING: 47092000 CPU: 39194.9, 0.00846688/step Wall: 39194.9, 0.00846688/step, 6.83935 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47092000 1914.7880 10324.4076 6882.9932 83.6535 -67828.0588 -589.0311 0.0000 0.0000 21991.2937 -27219.9539 310.8181 -49211.2476 -27060.7022 310.3190 -261.8855 -243.5645 311115.0023 5.3939 5.7779 PRESSURE: 47092500 -130.083 -281.107 209.04 -281.107 -91.8419 -55.6779 209.04 -55.6779 -478.447 GPRESSURE: 47092500 -39.1913 -367.405 65.3129 -188.268 -95.9345 138.264 289.676 -149.838 -492.091 PRESSAVG: 47092500 -13.6137 20.2823 -3.30774 20.2823 -21.5145 -34.857 -3.30774 -34.857 -11.2866 GPRESSAVG: 47092500 -14.1384 20.4621 -2.34491 20.8389 -21.7452 -34.2157 -2.65895 -36.4636 -10.0455 TIMING: 47092500 CPU: 39199.2, 0.00846346/step Wall: 39199.2, 0.00846346/step, 6.83542 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47092500 1900.0502 10381.0499 6917.1637 87.2186 -67918.8741 -592.4727 0.0000 0.0000 21865.5028 -27360.3616 309.0402 -49225.8644 -27187.7330 309.8927 -233.4574 -209.0723 311932.8829 -15.4716 -15.3097 LDB: ============= START OF LOAD BALANCING ============== 39202.8 LDB: ============== END OF LOAD BALANCING =============== 39202.8 LDB: =============== DONE WITH MIGRATION ================ 39202.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39203.2 LDB: Largest compute 145 load 0.044784 is 14.9% of average load 0.301043 LDB: Average compute 0.010245 is 3.4% of average load 0.301043 LDB: TIME 39203.2 LOAD: AVG 0.301043 MAX 0.326138 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39203.2 LOAD: AVG 0.301043 MAX 0.326138 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39203.2 LOAD: AVG 0.301043 MAX 0.317159 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39203.2 LDB: =============== DONE WITH MIGRATION ================ 39203.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47093000 -406.3 -336.427 -290.098 -336.427 -136.242 -272.283 -290.098 -272.283 316.829 GPRESSURE: 47093000 -432.041 -141.988 -104.255 -401.548 -122.411 -166.045 -255.669 -138.55 381.401 PRESSAVG: 47093000 -10.0389 42.6462 5.7102 42.6462 59.3938 -4.73655 5.7102 -4.73655 5.02409 GPRESSAVG: 47093000 -9.38273 41.7612 3.74699 39.5552 58.3852 -5.85977 5.77762 -4.49022 4.5062 TIMING: 47093000 CPU: 39203.4, 0.00848787/step Wall: 39203.4, 0.00848787/step, 6.85396 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47093000 1888.7246 10195.8493 6873.0099 95.2447 -67885.0789 -745.3951 0.0000 0.0000 21982.8381 -27594.8073 310.6986 -49577.6454 -27421.2433 309.9054 -75.2374 -57.6838 310062.1380 18.1263 17.8362 PRESSURE: 47093500 67.0426 4.94502 -145.954 4.94502 -128.449 254.04 -145.954 254.04 -112.296 GPRESSURE: 47093500 50.9737 35.2016 -81.2855 14.0955 -80.6787 314.644 58.3586 76.2284 -84.0941 PRESSAVG: 47093500 17.6756 25.8899 -19.3153 25.8899 -20.934 -57.9746 -19.3153 -57.9746 -22.3028 GPRESSAVG: 47093500 18.2724 27.7064 -20.4935 24.8534 -20.9632 -56.3714 -20.3959 -58.0865 -21.5909 TIMING: 47093500 CPU: 39207.7, 0.00848064/step Wall: 39207.7, 0.00848064/step, 6.84694 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47093500 1945.1282 10296.0266 6819.7191 66.4549 -67675.2241 -664.8067 0.0000 0.0000 22109.1773 -27103.5246 312.4842 -49212.7019 -26925.3792 310.4154 -57.9009 -37.9330 310820.6285 -8.5204 -8.0939 PRESSURE: 47094000 -366.827 -199.795 -99.3906 -199.795 -433.089 -73.7079 -99.3906 -73.7079 -320.889 GPRESSURE: 47094000 -147.664 -144.626 -37.8749 -159.599 -395.646 -154.585 -59.7645 61.2881 -525.383 PRESSAVG: 47094000 -47.8502 14.9383 59.3807 14.9383 20.5807 -23.2347 59.3807 -23.2347 7.14266 GPRESSAVG: 47094000 -45.8445 11.5217 60.1699 16.6534 20.1222 -24.3992 58.851 -23.4601 7.23912 TIMING: 47094000 CPU: 39211.9, 0.00847334/step Wall: 39211.9, 0.00847333/step, 6.83986 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47094000 1868.8366 10485.0222 6828.2774 70.9655 -67484.7868 -815.6960 0.0000 0.0000 21898.3248 -27149.0563 309.5041 -49047.3811 -26978.5918 310.8900 -373.6019 -356.2312 309235.9818 -6.7089 -6.1610 LDB: ============= START OF LOAD BALANCING ============== 39216.4 LDB: ============== END OF LOAD BALANCING =============== 39216.4 LDB: =============== DONE WITH MIGRATION ================ 39216.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39216.8 LDB: Largest compute 130 load 0.042924 is 14.3% of average load 0.299428 LDB: Average compute 0.010231 is 3.4% of average load 0.299428 LDB: TIME 39216.8 LOAD: AVG 0.299428 MAX 0.322678 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39216.8 LOAD: AVG 0.299428 MAX 0.322678 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39216.8 LOAD: AVG 0.299428 MAX 0.315662 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39216.8 LDB: =============== DONE WITH MIGRATION ================ 39216.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47094500 97.8723 23.3414 17.4731 23.3414 -330.895 429.267 17.4731 429.267 269.322 GPRESSURE: 47094500 211.109 146.085 -18.196 243.733 -224.387 507.578 -73.9915 489.291 155.623 PRESSAVG: 47094500 1.99572 22.2231 -73.9441 22.2231 21.3117 -0.724858 -73.9441 -0.724858 -11.9263 GPRESSAVG: 47094500 0.493558 22.9718 -75.8012 21.5395 24.259 1.24942 -74.6376 -2.83483 -12.3856 TIMING: 47094500 CPU: 39216.1, 0.00849125/step Wall: 39216.1, 0.00849125/step, 6.85315 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47094500 1896.4184 10291.6347 6894.2484 75.6132 -67755.2978 -542.5787 0.0000 0.0000 22055.8895 -27084.0721 311.7311 -49139.9617 -26905.1031 311.5327 12.1000 47.4485 310499.0806 3.7937 4.1223 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 6.6099 -77.8849 403.185 -77.8849 -32.4808 -115.106 403.185 -115.106 109.567 GPRESSURE: 47095000 62.4803 -147.48 332.79 -58.8366 8.23138 -87.5736 251.257 -209.917 160.114 PRESSAVG: 47095000 -12.8404 -55.0979 -85.125 -55.0979 6.42293 -13.7736 -85.125 -13.7736 -9.74561 GPRESSAVG: 47095000 -10.9219 -55.8068 -84.7605 -53.6685 4.14602 -11.6283 -84.3442 -11.9982 -8.91869 TIMING: 47095000 CPU: 39220.4, 0.00847515/step Wall: 39220.4, 0.00847515/step, 6.83897 hours remaining, 3875.371094 MB of memory 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 1855.6770 10288.8342 6834.5135 71.2479 -67548.4830 -631.9049 0.0000 0.0000 22012.7529 -27117.3625 311.1214 -49130.1153 -26941.9700 311.3961 27.8988 76.9419 311541.6560 -5.3877 -5.2315 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47095000 PRESSURE: 47095500 -460.642 -102.44 -60.7426 -102.44 -608.765 60.5472 -60.7426 60.5472 542.393 GPRESSURE: 47095500 -501.716 48.2148 -92.9466 -159.097 -487.115 14.5411 -5.49085 78.906 550.355 PRESSAVG: 47095500 52.5417 -5.72517 -37.4383 -5.72517 -19.9992 -10.2051 -37.4383 -10.2051 -10.5207 GPRESSAVG: 47095500 54.333 -4.63242 -38.5233 -8.7413 -21.3921 -10.1651 -38.6495 -8.74603 -8.90966 TIMING: 47095500 CPU: 39224.6, 0.00840936/step Wall: 39224.6, 0.00840936/step, 6.78472 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47095500 1868.5132 10386.0228 6801.1257 89.1165 -67501.4139 -647.3007 0.0000 0.0000 22040.1431 -26963.7934 311.5085 -49003.9365 -26790.2746 310.9259 -175.6712 -146.1584 311945.9637 7.3406 8.0104 LDB: ============= START OF LOAD BALANCING ============== 39229.9 LDB: ============== END OF LOAD BALANCING =============== 39229.9 LDB: =============== DONE WITH MIGRATION ================ 39229.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39230.3 LDB: Largest compute 130 load 0.041910 is 14.0% of average load 0.299473 LDB: Average compute 0.010188 is 3.4% of average load 0.299473 LDB: TIME 39230.3 LOAD: AVG 0.299473 MAX 0.328422 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39230.3 LOAD: AVG 0.299473 MAX 0.328422 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39230.3 LOAD: AVG 0.299473 MAX 0.315943 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39230.3 LDB: =============== DONE WITH MIGRATION ================ 39230.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47096000 233.682 73.775 -116.494 73.775 415.479 -380.293 -116.494 -380.293 -142.514 GPRESSURE: 47096000 366.7 196.326 28.476 152.576 318.28 -255.285 -328.23 -112.69 -257.171 PRESSAVG: 47096000 44.5094 -19.9757 -39.2521 -19.9757 -66.6163 -10.4032 -39.2521 -10.4032 10.5023 GPRESSAVG: 47096000 44.9601 -19.8153 -38.8985 -18.5276 -65.6687 -10.1534 -39.8093 -11.5572 9.46113 TIMING: 47096000 CPU: 39228.8, 0.00845942/step Wall: 39228.8, 0.00845942/step, 6.82393 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47096000 1848.0538 10331.1441 6862.1189 74.1595 -67772.4568 -415.6562 0.0000 0.0000 22053.3900 -27019.2467 311.6957 -49072.6366 -26844.6385 311.7544 168.8828 142.6028 311985.4975 -3.8682 -3.7491 PRESSURE: 47096500 -216.895 142.353 -135.696 142.353 -698.499 41.2311 -135.696 41.2311 -140.448 GPRESSURE: 47096500 -303.375 53.8429 -69.0229 28.1691 -539.675 259.154 -18.9445 -147.508 -153.886 PRESSAVG: 47096500 23.2295 54.4987 45.6396 54.4987 -62.0131 -4.65227 45.6396 -4.65227 28.5894 GPRESSAVG: 47096500 22.8912 55.3573 46.8552 56.843 -60.666 -5.36467 46.4249 -5.5457 28.6273 TIMING: 47096500 CPU: 39233, 0.00839675/step Wall: 39233, 0.00839675/step, 6.77221 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47096500 1849.1195 10300.1316 6808.7575 75.4946 -67361.3556 -786.9375 0.0000 0.0000 22021.1131 -27093.6768 311.2395 -49114.7899 -26923.4556 311.3036 -351.9474 -332.3120 312567.5236 -3.3981 -3.0492 PRESSURE: 47097000 -622.481 -195.811 35.4335 -195.811 -222.433 23.6789 35.4335 23.6789 508.443 GPRESSURE: 47097000 -511.644 -331.362 34.8443 47.4734 -158.443 81.0171 -10.2818 -30.7867 402.193 PRESSAVG: 47097000 24.2847 -21.0729 -64.3818 -21.0729 10.9461 2.97074 -64.3818 2.97074 -3.61391 GPRESSAVG: 47097000 25.0176 -20.7694 -63.761 -20.9374 11.5479 2.70072 -62.6783 5.48106 -3.99252 TIMING: 47097000 CPU: 39237.2, 0.00844449/step Wall: 39237.2, 0.00844449/step, 6.80954 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47097000 1810.3218 10298.5936 6847.9437 92.1599 -67492.1103 -702.6145 0.0000 0.0000 22006.7425 -27138.9633 311.0364 -49145.7058 -26963.2215 310.5714 -112.1570 -89.2981 310914.0121 10.5389 10.8577 PRESSURE: 47097500 247.707 57.5031 70.1022 57.5031 295.866 -63.7388 70.1022 -63.7388 647.774 GPRESSURE: 47097500 269.643 -50.5349 235.834 50.8394 384.364 12.7104 3.5829 -18.9593 561.728 PRESSAVG: 47097500 26.7072 -63.8446 -37.4713 -63.8446 -18.6987 92.8804 -37.4713 92.8804 1.62556 GPRESSAVG: 47097500 26.8904 -63.1122 -35.4001 -64.7601 -17.133 95.0039 -39.6298 93.6286 3.54374 TIMING: 47097500 CPU: 39241.4, 0.00840829/step Wall: 39241.4, 0.00840829/step, 6.77918 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47097500 1886.0554 10361.4637 6855.7502 78.1819 -67968.1272 -350.5547 0.0000 0.0000 21883.4781 -27253.7526 309.2943 -49137.2307 -27081.1030 310.4232 397.1154 405.2448 310716.8165 3.2114 4.4337 LDB: ============= START OF LOAD BALANCING ============== 39243.4 LDB: ============== END OF LOAD BALANCING =============== 39243.4 LDB: =============== DONE WITH MIGRATION ================ 39243.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39243.7 LDB: Largest compute 1458 load 0.042238 is 14.1% of average load 0.299617 LDB: Average compute 0.010205 is 3.4% of average load 0.299617 LDB: TIME 39243.7 LOAD: AVG 0.299617 MAX 0.322109 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39243.8 LOAD: AVG 0.299617 MAX 0.322109 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39243.8 LOAD: AVG 0.299617 MAX 0.31588 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39243.8 LDB: =============== DONE WITH MIGRATION ================ 39243.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47098000 -103.475 20.2334 -357.65 20.2334 -165.468 -326.49 -357.65 -326.49 -170.915 GPRESSURE: 47098000 -33.9537 16.8783 -427.407 110.85 -227.807 -134.324 -348.38 -328.195 -155.749 PRESSAVG: 47098000 40.1128 -32.578 -26.4771 -32.578 -18.1553 -36.731 -26.4771 -36.731 1.95406 GPRESSAVG: 47098000 41.3033 -32.9113 -27.2352 -31.7832 -19.1423 -35.0595 -26.043 -37.8558 1.17699 TIMING: 47098000 CPU: 39245.7, 0.00847901/step Wall: 39245.7, 0.00847901/step, 6.83502 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47098000 1816.1085 10366.9227 6861.8154 81.6871 -67642.4380 -653.9850 0.0000 0.0000 21801.5990 -27368.2902 308.1370 -49169.8893 -27203.6630 308.7735 -146.6191 -139.1699 311628.5403 7.9705 7.7793 PRESSURE: 47098500 11.8021 218.922 -392.403 218.922 -443.054 -35.7389 -392.403 -35.7389 15.8219 GPRESSURE: 47098500 -266.658 71.2932 -112.319 413.767 -244.653 -96.1142 -308.457 -258.226 83.9371 PRESSAVG: 47098500 3.21184 -61.8439 48.1555 -61.8439 -2.60566 23.9061 48.1555 23.9061 -34.9392 GPRESSAVG: 47098500 1.41863 -62.0227 48.1069 -61.7413 -1.82695 26.3604 48.37 22.8394 -36.0299 TIMING: 47098500 CPU: 39249.9, 0.00847264/step Wall: 39249.9, 0.00847264/step, 6.82871 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47098500 1883.8290 10457.6241 6840.6027 76.2136 -68003.6620 -476.1654 0.0000 0.0000 22163.7208 -27057.8370 313.2551 -49221.5579 -26887.4488 310.4258 -138.4765 -142.4581 312475.1944 -11.4444 -12.1461 PRESSURE: 47099000 350.987 135.835 11.1 135.835 -326.6 -12.0899 11.1 -12.0899 -238.161 GPRESSURE: 47099000 183.714 249.482 21.1723 63.2711 -300.219 -162.861 -1.0019 70.2039 -172.229 PRESSAVG: 47099000 -27.8883 -16.4274 42.9706 -16.4274 -54.0432 16.0328 42.9706 16.0328 9.22869 GPRESSAVG: 47099000 -27.9867 -16.7057 43.6801 -17.3668 -54.5893 16.4102 44.4062 17.894 8.44784 TIMING: 47099000 CPU: 39254.2, 0.00854689/step Wall: 39254.2, 0.00854689/step, 6.88737 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47099000 1784.0408 10421.2784 6858.4025 100.6554 -67826.9155 -601.3544 0.0000 0.0000 21919.8346 -27344.0581 309.8081 -49263.8927 -27177.6676 309.8184 -71.2579 -96.2446 311159.0366 -24.2343 -24.7094 LDB: ============= START OF LOAD BALANCING ============== 39257 LDB: ============== END OF LOAD BALANCING =============== 39257 LDB: =============== DONE WITH MIGRATION ================ 39257 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39257.4 LDB: Largest compute 89 load 0.042762 is 14.3% of average load 0.299600 LDB: Average compute 0.010225 is 3.4% of average load 0.299600 LDB: TIME 39257.4 LOAD: AVG 0.2996 MAX 0.328298 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39257.4 LOAD: AVG 0.2996 MAX 0.328298 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39257.4 LOAD: AVG 0.2996 MAX 0.315958 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39257.4 LDB: =============== DONE WITH MIGRATION ================ 39257.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47099500 -201.874 -248.837 -268.495 -248.837 252.5 104.445 -268.495 104.445 645.593 GPRESSURE: 47099500 -405.939 -239.816 -26.6942 -187.049 479.753 -135.071 -223.989 -2.95456 598.638 PRESSAVG: 47099500 23.3694 -70.4094 -40.0284 -70.4094 -31.1103 1.30253 -40.0284 1.30253 7.14277 GPRESSAVG: 47099500 24.3157 -68.472 -40.3087 -71.3759 -30.622 1.49823 -39.2749 -0.740634 7.28612 TIMING: 47099500 CPU: 39258.4, 0.00848427/step Wall: 39258.4, 0.00848427/step, 6.83573 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47099500 1849.9652 10404.1770 6840.2331 92.7887 -68096.2526 -355.7121 0.0000 0.0000 22006.0488 -27258.7519 311.0266 -49264.8006 -27082.1443 310.2982 232.0728 224.1505 310992.9231 -0.1994 0.3266 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: 47100000 380.187 62.569 -28.783 62.569 456.332 159.848 -28.783 159.848 365.958 GPRESSURE: 47100000 430.825 79.5917 132.742 65.5756 460.126 279.042 -40.1667 243.068 337.65 PRESSAVG: 47100000 112.468 -13.4582 5.45499 -13.4582 -115.818 50.5013 5.45499 50.5013 -16.0548 GPRESSAVG: 47100000 112.58 -14.2979 6.24805 -14.1234 -116.671 50.0746 6.72137 50.6897 -15.7555 TIMING: 47100000 CPU: 39262.7, 0.00844183/step Wall: 39262.7, 0.00844183/step, 6.80037 hours remaining, 3875.371094 MB of memory 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 1812.4458 10313.1674 6812.8739 81.0782 -67944.0753 -580.1185 0.0000 0.0000 21774.0372 -27730.5914 307.7474 -49504.6286 -27557.3322 308.9505 400.8254 409.5338 311225.8416 -6.4685 -6.6153 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47100000 PRESSURE: 47100500 -111.282 120.459 -136.11 120.459 -369.836 -45.8227 -136.11 -45.8227 193.936 GPRESSURE: 47100500 2.91189 -207.83 -133.301 119.104 -376.5 125.248 11.4247 -126.955 150.045 PRESSAVG: 47100500 13.4952 -81.8091 -5.3603 -81.8091 3.4998 36.8467 -5.3603 36.8467 -13.4107 GPRESSAVG: 47100500 13.2843 -81.7037 -5.86598 -81.6185 4.09789 37.6671 -4.57597 35.7675 -14.9146 TIMING: 47100500 CPU: 39266.9, 0.00843404/step Wall: 39266.9, 0.00843403/step, 6.79291 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47100500 1827.6818 10422.8043 6879.4469 75.9705 -67939.7641 -535.6636 0.0000 0.0000 21775.9090 -27493.6153 307.7739 -49269.5242 -27321.6461 308.9263 -95.7276 -74.5144 310572.1822 1.1948 0.8225 LDB: ============= START OF LOAD BALANCING ============== 39270.5 LDB: ============== END OF LOAD BALANCING =============== 39270.5 LDB: =============== DONE WITH MIGRATION ================ 39270.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39270.9 LDB: Largest compute 89 load 0.047973 is 16.0% of average load 0.299234 LDB: Average compute 0.010217 is 3.4% of average load 0.299234 LDB: TIME 39270.9 LOAD: AVG 0.299234 MAX 0.320157 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39270.9 LOAD: AVG 0.299234 MAX 0.320157 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39270.9 LOAD: AVG 0.299234 MAX 0.315573 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39270.9 LDB: =============== DONE WITH MIGRATION ================ 39270.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47101000 -289.259 97.9377 -258.004 97.9377 -327.647 441.229 -258.004 441.229 214.891 GPRESSURE: 47101000 -210.475 95.7381 -191.4 -42.5989 -290.877 304.368 -481.371 361.332 242.609 PRESSAVG: 47101000 35.2959 -20.3595 -44.5047 -20.3595 -60.7259 -13.4037 -44.5047 -13.4037 22.2486 GPRESSAVG: 47101000 35.6889 -20.6389 -44.3082 -21.5037 -61.2267 -13.5062 -46.1317 -13.9297 21.2724 TIMING: 47101000 CPU: 39271.1, 0.00849192/step Wall: 39271.1, 0.00849192/step, 6.83836 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47101000 1857.4027 10364.7028 6837.2162 79.2343 -67853.1847 -538.0179 0.0000 0.0000 21931.8982 -27320.7485 309.9786 -49252.6467 -27155.5498 310.2947 -134.0050 -86.2477 311393.2690 -1.0605 -1.4218 PRESSURE: 47101500 48.0023 214.308 68.2647 214.308 -54.9626 472.64 68.2647 472.64 -243.816 GPRESSURE: 47101500 104.25 303.382 269.622 175.761 -128.533 613.953 -1.45128 201.136 -228.841 PRESSAVG: 47101500 -28.0753 16.8615 -65.7703 16.8615 -7.83426 -62.2557 -65.7703 -62.2557 34.889 GPRESSAVG: 47101500 -29.2295 17.8936 -64.21 16.4062 -8.27817 -63.5102 -64.6354 -62.7741 36.7306 TIMING: 47101500 CPU: 39275.3, 0.00844384/step Wall: 39275.3, 0.00844383/step, 6.79846 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47101500 1840.2905 10373.6450 6817.2955 79.7420 -67938.4885 -608.3601 0.0000 0.0000 21892.3592 -27543.5164 309.4198 -49435.8757 -27374.5065 309.3418 -83.5920 -84.3748 311211.5398 -0.3402 -0.2590 PRESSURE: 47102000 123.278 -65.3513 334.309 -65.3513 427.435 167.677 334.309 167.677 381.603 GPRESSURE: 47102000 36.845 203.294 207.756 54.1986 472.796 234.188 304.387 218.09 383.884 PRESSAVG: 47102000 -17.109 10.9467 66.1716 10.9467 -14.5114 61.4984 66.1716 61.4984 25.8168 GPRESSAVG: 47102000 -17.7993 13.0101 66.6888 8.69193 -13.1245 61.2351 68.1175 61.5817 25.0347 TIMING: 47102000 CPU: 39279.6, 0.00842987/step Wall: 39279.6, 0.00842987/step, 6.78605 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47102000 1832.6038 10241.6814 6832.5696 80.0542 -68106.7708 -357.0259 0.0000 0.0000 21927.2813 -27549.6065 309.9133 -49476.8878 -27376.8460 308.6952 310.7720 297.8416 310072.6187 -1.9345 -1.9630 LDB: ============= START OF LOAD BALANCING ============== 39284 LDB: ============== END OF LOAD BALANCING =============== 39284 LDB: =============== DONE WITH MIGRATION ================ 39284 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39284.4 LDB: Largest compute 2939 load 0.042809 is 14.3% of average load 0.300134 LDB: Average compute 0.010240 is 3.4% of average load 0.300134 LDB: TIME 39284.4 LOAD: AVG 0.300134 MAX 0.322228 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39284.4 LOAD: AVG 0.300134 MAX 0.322228 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39284.4 LOAD: AVG 0.300134 MAX 0.31641 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39284.4 LDB: =============== DONE WITH MIGRATION ================ 39284.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47102500 14.9723 -168.498 -147.703 -168.498 -84.8354 -34.0793 -147.703 -34.0793 -737.751 GPRESSURE: 47102500 -24.0563 -251.359 49.9938 -155.894 62.8808 71.6391 -117.792 66.5948 -794.135 PRESSAVG: 47102500 -2.16645 -6.75182 -23.322 -6.75182 57.6544 39.8161 -23.322 39.8161 -1.11986 GPRESSAVG: 47102500 -0.980582 -8.02872 -23.7522 -7.09914 56.785 39.8947 -25.4442 37.8299 -0.850979 TIMING: 47102500 CPU: 39283.8, 0.00841892/step Wall: 39283.8, 0.00841892/step, 6.77606 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47102500 1823.3691 10437.7231 6815.0134 76.5600 -68079.8525 -466.7615 0.0000 0.0000 21757.8015 -27636.1470 307.5180 -49393.9484 -27467.0158 309.1629 -269.2046 -251.7703 311447.3637 18.1227 18.3178 PRESSURE: 47103000 -577.825 291.903 30.658 291.903 -731.872 -14.4043 30.658 -14.4043 274.55 GPRESSURE: 47103000 -631.942 336.672 -79.03 127.919 -553.901 68.2308 163.761 106.209 245.708 PRESSAVG: 47103000 26.5657 -56.7593 37.8294 -56.7593 49.0167 -26.5919 37.8294 -26.5919 -1.82615 GPRESSAVG: 47103000 25.8093 -59.2858 36.858 -57.2185 49.3246 -26.2366 37.0339 -28.333 -2.63336 TIMING: 47103000 CPU: 39288, 0.00843829/step Wall: 39288, 0.0084383/step, 6.79048 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47103000 1819.5294 10304.4550 6818.3847 80.3552 -68065.3220 -490.0207 0.0000 0.0000 22094.3254 -27438.2931 312.2743 -49532.6185 -27265.3949 309.6040 -345.0487 -313.3784 309585.5269 24.5854 24.1668 PRESSURE: 47103500 42.5062 -122.437 48.9348 -122.437 570.388 227.43 48.9348 227.43 -104.335 GPRESSURE: 47103500 222.038 -224.796 167.857 -62.2243 403.02 177.665 -44.6431 388.937 -85.6201 PRESSAVG: 47103500 14.5315 21.5373 34.2999 21.5373 19.991 6.92684 34.2999 6.92684 -2.04981 GPRESSAVG: 47103500 15.8294 19.5246 36.2572 23.4234 18.5437 6.05847 34.0951 7.43424 -2.19004 TIMING: 47103500 CPU: 39292.2, 0.00850177/step Wall: 39292.2, 0.00850177/step, 6.84038 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47103500 1821.0398 10355.0418 6801.3822 79.9912 -67791.2106 -601.3904 0.0000 0.0000 22057.7642 -27277.3818 311.7576 -49335.1459 -27107.2413 310.4878 169.5197 179.8124 311054.7578 10.8242 10.7277 LDB: ============= START OF LOAD BALANCING ============== 39297.6 LDB: ============== END OF LOAD BALANCING =============== 39297.6 LDB: =============== DONE WITH MIGRATION ================ 39297.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39297.9 LDB: Largest compute 3196 load 0.042713 is 14.3% of average load 0.299199 LDB: Average compute 0.010204 is 3.4% of average load 0.299199 LDB: TIME 39297.9 LOAD: AVG 0.299199 MAX 0.320793 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39297.9 LOAD: AVG 0.299199 MAX 0.320793 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39297.9 LOAD: AVG 0.299199 MAX 0.314692 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39297.9 LDB: =============== DONE WITH MIGRATION ================ 39297.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47104000 1057.44 -139.349 9.69879 -139.349 613.888 -15.8771 9.69879 -15.8771 357.566 GPRESSURE: 47104000 956.487 -175.806 -192.352 -114.46 608.133 -58.7482 93.3415 -80.9514 554.135 PRESSAVG: 47104000 6.8387 -23.357 -71.1616 -23.357 -45.7591 25.9434 -71.1616 25.9434 5.34025 GPRESSAVG: 47104000 5.21865 -23.0846 -71.7945 -24.7679 -46.5781 25.9543 -72.4607 24.7842 4.71605 TIMING: 47104000 CPU: 39296.5, 0.00846558/step Wall: 39296.5, 0.00846558/step, 6.81009 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47104000 1837.0552 10374.6327 6834.0534 84.4747 -68000.9774 -372.4743 0.0000 0.0000 21862.9641 -27380.2717 309.0043 -49243.2358 -27206.1701 310.1446 676.2962 706.2518 311622.7671 -11.1934 -12.2145 PRESSURE: 47104500 579.016 -190.07 185.68 -190.07 647.995 -164.186 185.68 -164.186 -162.446 GPRESSURE: 47104500 470.167 -113.006 96.8968 -291.193 731.068 -222.65 50.2931 -189.562 -63.6634 PRESSAVG: 47104500 46.1567 3.54608 -7.30936 3.54608 -95.3322 -2.56773 -7.30936 -2.56773 11.2138 GPRESSAVG: 47104500 48.24 2.11547 -5.9464 5.81686 -96.3596 -4.32228 -7.17935 -1.85955 12.0017 TIMING: 47104500 CPU: 39300.7, 0.00844304/step Wall: 39300.7, 0.00844304/step, 6.79078 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47104500 1861.4434 10338.2094 6808.0954 80.1998 -67710.7480 -616.4838 0.0000 0.0000 21991.1854 -27248.0984 310.8166 -49239.2838 -27074.4715 309.4015 354.8552 379.1903 311371.0888 -12.6539 -12.0393 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 36.5706 182.929 285.702 182.929 -213.78 -10.9076 285.702 -10.9076 163.505 GPRESSURE: 47105000 61.4167 248.134 325.09 23.0693 -71.3194 102.986 308.225 -24.1606 40.7424 PRESSAVG: 47105000 -9.84123 -13.2401 54.7608 -13.2401 8.30569 -31.7306 54.7608 -31.7306 33.9184 GPRESSAVG: 47105000 -9.3054 -11.5239 55.7011 -16.6341 8.05085 -30.6006 53.9767 -31.8556 32.9901 TIMING: 47105000 CPU: 39304.9, 0.00846765/step Wall: 39304.9, 0.00846765/step, 6.8094 hours remaining, 3875.371094 MB of memory 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 1835.3097 10263.1858 6884.5657 84.4415 -67895.8686 -596.3690 0.0000 0.0000 22047.5934 -27377.1415 311.6138 -49424.7349 -27206.0768 310.5521 -4.5681 10.2799 310447.2301 10.7943 10.5785 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47105000 PRESSURE: 47105500 83.585 22.4556 408.585 22.4556 429.199 38.1479 408.585 38.1479 39.1218 GPRESSURE: 47105500 168.98 44.2137 371.713 -348.772 290.166 146.811 241.325 145.962 58.5613 PRESSAVG: 47105500 -28.7606 -20.7019 55.498 -20.7019 50.3257 -35.2403 55.498 -35.2403 7.19111 GPRESSAVG: 47105500 -27.2929 -21.1327 58.0335 -20.1916 48.6595 -33.9146 52.9333 -36.1275 5.95216 TIMING: 47105500 CPU: 39309.1, 0.00843847/step Wall: 39309.1, 0.00843847/step, 6.78476 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47105500 1871.3811 10354.7292 6845.5984 80.1931 -67921.2270 -521.3879 0.0000 0.0000 21836.6047 -27454.1083 308.6318 -49290.7130 -27278.5214 310.2098 183.9686 172.5692 311207.4885 9.5854 9.1062 LDB: ============= START OF LOAD BALANCING ============== 39311.1 LDB: ============== END OF LOAD BALANCING =============== 39311.1 LDB: =============== DONE WITH MIGRATION ================ 39311.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39311.4 LDB: Largest compute 2939 load 0.044793 is 15.0% of average load 0.299050 LDB: Average compute 0.010220 is 3.4% of average load 0.299050 LDB: TIME 39311.4 LOAD: AVG 0.29905 MAX 0.323633 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39311.4 LOAD: AVG 0.29905 MAX 0.323633 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39311.5 LOAD: AVG 0.29905 MAX 0.315354 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39311.5 LDB: =============== DONE WITH MIGRATION ================ 39311.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47106000 200.277 -48.4613 91.6869 -48.4613 254.536 23.952 91.6869 23.952 61.1241 GPRESSURE: 47106000 299.73 53.3858 34.2811 82.8622 235.66 -118.804 -176.221 -136.641 7.44833 PRESSAVG: 47106000 -19.8781 20.4008 29.2288 20.4008 27.0328 -10.0049 29.2288 -10.0049 -4.7053 GPRESSAVG: 47106000 -18.886 20.8547 29.4834 20.8749 26.3397 -10.4738 28.3418 -10.5527 -1.67015 TIMING: 47106000 CPU: 39313.4, 0.00845453/step Wall: 39313.4, 0.00845453/step, 6.7965 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47106000 1856.8799 10402.1186 6806.6655 80.0667 -67735.4113 -703.2159 0.0000 0.0000 21824.7469 -27468.1495 308.4642 -49292.8964 -27286.0419 310.1792 171.9793 180.9462 309693.6198 0.8165 1.9278 PRESSURE: 47106500 -32.3854 -70.5382 -280.101 -70.5382 122.312 30.4025 -280.101 30.4025 64.0526 GPRESSURE: 47106500 -84.3461 108.29 -165.235 193.23 132.01 162.217 -339.07 149.02 134.099 PRESSAVG: 47106500 73.8744 26.8022 37.3693 26.8022 -55.5917 -1.01836 37.3693 -1.01836 -0.911911 GPRESSAVG: 47106500 74.7323 25.6727 37.8133 24.0054 -56.239 -0.904087 38.5472 1.58859 -3.18612 TIMING: 47106500 CPU: 39317.6, 0.00847972/step Wall: 39317.6, 0.00847972/step, 6.81558 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47106500 1889.7539 10536.9116 6895.3489 90.5393 -67775.1206 -560.8746 0.0000 0.0000 21858.5031 -27064.9384 308.9413 -48923.4415 -26895.7515 311.0762 51.3263 60.5877 310862.6626 5.7903 5.1024 PRESSURE: 47107000 381.609 -305.684 -276.922 -305.684 383.275 -79.9681 -276.922 -79.9681 -120.789 GPRESSURE: 47107000 542.632 -233.913 -295.919 -195.795 476.785 -0.116366 -273.555 -49.4318 -301.905 PRESSAVG: 47107000 35.9359 -6.86393 82.2701 -6.86393 29.0223 -42.4129 82.2701 -42.4129 36.2117 GPRESSAVG: 47107000 38.1317 -4.63963 83.7839 -6.71169 29.5582 -42.5963 83.4515 -41.4422 35.846 TIMING: 47107000 CPU: 39321.8, 0.00843653/step Wall: 39321.8, 0.00843653/step, 6.77969 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47107000 1811.5474 10301.3799 6836.3317 93.7898 -67746.5121 -527.2458 0.0000 0.0000 21983.6314 -27247.0777 310.7098 -49230.7092 -27073.3008 311.5780 214.6983 239.1705 311625.9063 33.7233 34.5120 LDB: ============= START OF LOAD BALANCING ============== 39324.6 LDB: ============== END OF LOAD BALANCING =============== 39324.6 LDB: =============== DONE WITH MIGRATION ================ 39324.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39325 LDB: Largest compute 89 load 0.044467 is 14.8% of average load 0.300147 LDB: Average compute 0.010204 is 3.4% of average load 0.300147 LDB: TIME 39325 LOAD: AVG 0.300147 MAX 0.323734 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39325 LOAD: AVG 0.300147 MAX 0.323734 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39325 LOAD: AVG 0.300147 MAX 0.316427 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39325 LDB: =============== DONE WITH MIGRATION ================ 39325 Info: useSync: 1 useProxySync: 0 PRESSURE: 47107500 -500.226 -198.853 -54.4186 -198.853 -112.958 70.5753 -54.4186 70.5753 209.522 GPRESSURE: 47107500 -365.933 -337.507 -204.367 -192.258 -172.338 138.354 -251.291 85.5061 198.072 PRESSAVG: 47107500 -27.7837 -12.7181 44.5551 -12.7181 15.052 -0.708564 44.5551 -0.708564 -29.2734 GPRESSAVG: 47107500 -28.0067 -13.8862 44.385 -12.4883 14.9971 1.65847 44.582 -1.19694 -28.8564 TIMING: 47107500 CPU: 39326.1, 0.00846181/step Wall: 39326.1, 0.00846181/step, 6.79883 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47107500 1871.7294 10225.6103 6837.8194 73.1258 -67630.0359 -398.4440 0.0000 0.0000 21885.3035 -27134.8915 309.3200 -49020.1950 -26969.9790 310.0295 -134.5541 -113.3994 312537.5938 -14.0017 -13.9553 PRESSURE: 47108000 584.895 -430.678 17.6728 -430.678 288.016 172.724 17.6728 172.724 515.79 GPRESSURE: 47108000 343.894 -192.591 18.6901 -221.211 606.042 306.937 -204.517 78.0597 497.584 PRESSAVG: 47108000 -44.7829 54.8663 -13.2 54.8663 96.2123 -28.1928 -13.2 -28.1928 -18.9793 GPRESSAVG: 47108000 -46.0111 55.8065 -11.5007 54.6776 96.5127 -27.1273 -13.3896 -28.8799 -17.3704 TIMING: 47108000 CPU: 39330.3, 0.00846141/step Wall: 39330.3, 0.00846141/step, 6.79733 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47108000 1854.5704 10324.2098 6868.8139 84.5893 -67531.9774 -553.8711 0.0000 0.0000 21811.2738 -27142.3913 308.2737 -48953.6651 -26977.1427 310.5712 462.9003 482.5063 311813.4200 10.8167 11.0437 PRESSURE: 47108500 -75.5272 -49.8718 44.91 -49.8718 67.1522 350.199 44.91 350.199 433.938 GPRESSURE: 47108500 -34.3108 -67.0577 -128.421 -7.17175 145.435 396.484 -1.40625 136.937 398.278 PRESSAVG: 47108500 -111.253 3.29818 10.1311 3.29818 48.8441 40.6087 10.1311 40.6087 -11.2804 GPRESSAVG: 47108500 -110.189 3.91201 13.4123 2.71992 47.4845 40.6622 9.44196 41.254 -11.3113 TIMING: 47108500 CPU: 39334.6, 0.00858717/step Wall: 39334.6, 0.00858717/step, 6.89717 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47108500 1878.1390 10216.3779 6884.7742 77.2258 -67583.4442 -547.0835 0.0000 0.0000 22023.9155 -27050.0953 311.2791 -49074.0108 -26867.8536 310.5610 141.8543 169.8007 311921.0307 -24.5632 -24.6719 LDB: ============= START OF LOAD BALANCING ============== 39338.3 LDB: ============== END OF LOAD BALANCING =============== 39338.3 LDB: =============== DONE WITH MIGRATION ================ 39338.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39338.6 LDB: Largest compute 87 load 0.043383 is 14.5% of average load 0.299663 LDB: Average compute 0.010229 is 3.4% of average load 0.299663 LDB: TIME 39338.6 LOAD: AVG 0.299663 MAX 0.33356 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39338.6 LOAD: AVG 0.299663 MAX 0.33356 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39338.6 LOAD: AVG 0.299663 MAX 0.315816 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39338.6 LDB: =============== DONE WITH MIGRATION ================ 39338.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47109000 -448.344 -70.3788 486.505 -70.3788 -496.708 90.1286 486.505 90.1286 -526.367 GPRESSURE: 47109000 -339.22 73.4226 503.039 -50.6167 -467.778 37.3989 346.581 153.668 -603.907 PRESSAVG: 47109000 44.9782 -33.5137 30.6983 -33.5137 -6.263 -3.70149 30.6983 -3.70149 -6.69093 GPRESSAVG: 47109000 45.0723 -32.2424 28.2472 -34.1012 -7.25897 -4.12757 27.2075 -3.95753 -4.98068 TIMING: 47109000 CPU: 39338.8, 0.00851355/step Wall: 39338.8, 0.00851355/step, 6.83685 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47109000 1947.3403 10190.7784 6854.9894 79.4587 -67505.0547 -677.1189 0.0000 0.0000 22026.2394 -27083.3674 311.3120 -49109.6068 -26907.0589 310.9605 -490.4731 -470.3018 311953.1207 10.6747 10.9442 PRESSURE: 47109500 -218.912 -1.90356 16.3983 -1.90356 -355.295 -215.919 16.3983 -215.919 -554.952 GPRESSURE: 47109500 -181.907 6.8241 53.8061 -218.638 -463.814 -206.394 66.4193 -219.833 -419.547 PRESSAVG: 47109500 -13.5677 5.77107 39.2985 5.77107 0.86916 -21.9121 39.2985 -21.9121 36.2006 GPRESSAVG: 47109500 -13.6075 5.90195 41.6929 6.57675 0.86119 -22.6193 40.116 -24.0065 36.3777 TIMING: 47109500 CPU: 39343, 0.00842012/step Wall: 39343, 0.00842012/step, 6.76065 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47109500 1876.2384 10370.6580 6725.1703 81.5406 -67804.3757 -490.2735 0.0000 0.0000 21879.7773 -27361.2645 309.2419 -49241.0418 -27193.1444 310.2478 -376.3865 -355.0891 311898.7859 7.8340 7.8771 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 280.71 364.725 222.82 364.725 -507.46 -247.665 222.82 -247.665 -189.878 GPRESSURE: 47110000 337.254 479.767 161.01 583.377 -495.284 -13.2857 269.796 -367.665 -165.713 PRESSAVG: 47110000 -41.0414 70.217 -29.9544 70.217 76.3644 12.4926 -29.9544 12.4926 -1.94671 GPRESSAVG: 47110000 -40.9828 69.1668 -28.6055 70.29 76.2458 14.2117 -27.9589 13.3444 -3.75251 TIMING: 47110000 CPU: 39347.3, 0.00857763/step Wall: 39347.3, 0.00857763/step, 6.88593 hours remaining, 3875.371094 MB of memory 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 1845.5577 10164.9579 6828.9566 94.5019 -67513.6460 -601.7644 0.0000 0.0000 21795.7702 -27385.6660 308.0546 -49181.4362 -27209.5626 309.8128 -138.8763 -107.9142 312037.7771 11.1255 10.5035 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47110000 LDB: ============= START OF LOAD BALANCING ============== 39351.8 LDB: ============== END OF LOAD BALANCING =============== 39351.8 LDB: =============== DONE WITH MIGRATION ================ 39351.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39352.2 LDB: Largest compute 1414 load 0.042932 is 14.3% of average load 0.300316 LDB: Average compute 0.010209 is 3.4% of average load 0.300316 LDB: TIME 39352.2 LOAD: AVG 0.300316 MAX 0.326086 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39352.2 LOAD: AVG 0.300316 MAX 0.326086 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39352.2 LOAD: AVG 0.300316 MAX 0.316649 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39352.2 LDB: =============== DONE WITH MIGRATION ================ 39352.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47110500 251.909 434.482 -142.461 434.482 32.132 -3.27071 -142.461 -3.27071 545.64 GPRESSURE: 47110500 380.229 270.365 -162.587 359.449 -9.18103 -71.285 -140.192 35.4119 529.317 PRESSAVG: 47110500 -10.0583 73.0808 -41.4641 73.0808 41.2597 -17.9625 -41.4641 -17.9625 2.30634 GPRESSAVG: 47110500 -9.25298 73.3666 -40.7381 71.2785 41.5309 -18.1714 -40.2977 -16.595 1.05667 TIMING: 47110500 CPU: 39351.6, 0.00847142/step Wall: 39351.6, 0.00847142/step, 6.79949 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47110500 1804.4901 10295.5623 6845.1042 83.1811 -67920.6276 -525.0930 0.0000 0.0000 21918.1587 -27499.2242 309.7844 -49417.3829 -27328.2175 309.1679 276.5604 300.1214 311013.3006 11.1692 11.1115 PRESSURE: 47111000 135.398 201.021 482.826 201.021 83.7182 -159.123 482.826 -159.123 -233.089 GPRESSURE: 47111000 17.3898 150.726 272.778 -20.3083 103.053 -188.621 438.733 -316.461 -61.1002 PRESSAVG: 47111000 -34.6292 123.686 -15.1694 123.686 18.0686 -29.8633 -15.1694 -29.8633 -29.6907 GPRESSAVG: 47111000 -35.5252 125.179 -15.3329 122.899 18.9571 -29.6392 -13.9021 -29.3206 -31.1607 TIMING: 47111000 CPU: 39355.8, 0.00847868/step Wall: 39355.8, 0.00847868/step, 6.80414 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47111000 1843.6349 10275.6368 6800.0541 90.1684 -67736.3711 -561.3784 0.0000 0.0000 22039.4682 -27248.7870 311.4990 -49288.2552 -27082.6430 309.9649 -4.6578 19.7809 310968.3083 -15.4171 -15.9096 PRESSURE: 47111500 12.8448 -163.017 -449.486 -163.017 -649.035 -84.1122 -449.486 -84.1122 -273.518 GPRESSURE: 47111500 153.7 -2.13427 -362.09 -25.4266 -565.129 -248.973 -263.949 -135.163 -450.335 PRESSAVG: 47111500 10.0903 43.3007 0.320916 43.3007 3.16017 -30.4836 0.320916 -30.4836 13.3144 GPRESSAVG: 47111500 10.0412 41.3124 1.696 46.9072 6.34631 -29.9857 0.0399198 -30.0859 13.2643 TIMING: 47111500 CPU: 39360, 0.00845358/step Wall: 39360, 0.00845358/step, 6.78283 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47111500 1856.1123 10351.8181 6844.8100 104.6761 -67941.5988 -562.0097 0.0000 0.0000 21796.4478 -27549.7442 308.0642 -49346.1919 -27373.9190 309.1913 -303.2361 -287.2549 311554.2790 8.8550 9.8839 LDB: ============= START OF LOAD BALANCING ============== 39365.4 LDB: ============== END OF LOAD BALANCING =============== 39365.4 LDB: =============== DONE WITH MIGRATION ================ 39365.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39365.7 LDB: Largest compute 145 load 0.042812 is 14.2% of average load 0.300849 LDB: Average compute 0.010255 is 3.4% of average load 0.300849 LDB: TIME 39365.7 LOAD: AVG 0.300849 MAX 0.328386 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39365.7 LOAD: AVG 0.300849 MAX 0.328386 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39365.7 LOAD: AVG 0.300849 MAX 0.317352 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39365.7 LDB: =============== DONE WITH MIGRATION ================ 39365.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47112000 -1097.29 163.023 -38.7289 163.023 215.43 40.4061 -38.7289 40.4061 478.792 GPRESSURE: 47112000 -964.314 -4.23892 -15.4345 -56.0893 150.901 105.588 -154.357 25.716 452.646 PRESSAVG: 47112000 -64.9044 22.0101 -33.8856 22.0101 78.111 -16.6897 -33.8856 -16.6897 3.7846 GPRESSAVG: 47112000 -63.8316 21.3415 -35.1521 19.8605 79.5852 -18.7381 -33.4769 -15.6618 5.89844 TIMING: 47112000 CPU: 39364.3, 0.0085019/step Wall: 39364.3, 0.0085019/step, 6.82041 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47112000 1842.4559 10147.4472 6885.8766 72.9552 -67801.1091 -657.6398 0.0000 0.0000 22062.2568 -27447.7573 311.8211 -49510.0141 -27264.3294 309.8926 -134.3550 -120.2556 310695.4568 5.6637 7.2173 PRESSURE: 47112500 341.116 -182.01 -43.5652 -182.01 406.903 -117.103 -43.5652 -117.103 348.731 GPRESSURE: 47112500 355.679 -39.8008 55.6773 -215.62 376.538 -230.982 -135.505 -192.458 460.964 PRESSAVG: 47112500 -35.693 -2.84236 32.9451 -2.84236 51.17 38.8119 32.9451 38.8119 -36.6619 GPRESSAVG: 47112500 -35.8018 -1.14624 35.3845 -3.89494 52.7393 38.7023 33.3365 36.9109 -37.544 TIMING: 47112500 CPU: 39368.5, 0.0084083/step Wall: 39368.5, 0.0084083/step, 6.74416 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47112500 1847.0775 10315.2750 6865.3134 82.5730 -67797.2501 -590.2610 0.0000 0.0000 21837.1181 -27440.1541 308.6390 -49277.2722 -27273.0209 309.5733 365.5832 397.7269 311341.1538 -7.0616 -6.8688 PRESSURE: 47113000 -210.217 10.6289 95.9335 10.6289 -11.1561 -129.422 95.9335 -129.422 -521.637 GPRESSURE: 47113000 -191.4 12.7904 0.0503119 250.657 30.4864 -157.334 -11.5466 -198.287 -587.014 PRESSAVG: 47113000 3.70055 53.1338 22.8386 53.1338 -42.1463 28.4454 22.8386 28.4454 9.49629 GPRESSAVG: 47113000 3.9381 53.3278 22.1645 53.2648 -43.2089 28.3037 25.9965 32.485 10.1136 TIMING: 47113000 CPU: 39372.7, 0.00850148/step Wall: 39372.7, 0.00850148/step, 6.81772 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47113000 1862.6376 10330.2772 6821.5713 79.1009 -67615.8045 -730.1041 0.0000 0.0000 22009.9394 -27242.3822 311.0816 -49252.3217 -27080.2218 309.9731 -247.6699 -249.3093 312260.1582 -9.6498 -9.7191 PRESSURE: 47113500 -374.956 -10.3115 281.584 -10.3115 -11.0023 40.7904 281.584 40.7904 853.306 GPRESSURE: 47113500 -403.683 -271.115 273.496 74.4002 94.9002 56.6863 328.906 84.2672 797.849 PRESSAVG: 47113500 -36.9064 10.5387 8.46341 10.5387 82.7916 -1.22407 8.46341 -1.22407 6.24368 GPRESSAVG: 47113500 -34.9601 8.1325 8.28766 9.65185 82.8164 -2.00023 9.09611 -3.29754 6.48618 TIMING: 47113500 CPU: 39377, 0.0084415/step Wall: 39377, 0.0084415/step, 6.76844 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47113500 1846.8695 10297.7028 6919.9317 69.1833 -67531.4090 -631.8326 0.0000 0.0000 21894.0070 -27135.5472 309.4431 -49029.5542 -26959.4856 310.5390 155.7824 163.0222 311185.1776 17.3763 18.1141 LDB: ============= START OF LOAD BALANCING ============== 39378.9 LDB: ============== END OF LOAD BALANCING =============== 39378.9 LDB: =============== DONE WITH MIGRATION ================ 39378.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39379.3 LDB: Largest compute 128 load 0.042794 is 14.3% of average load 0.299935 LDB: Average compute 0.010232 is 3.4% of average load 0.299935 LDB: TIME 39379.3 LOAD: AVG 0.299935 MAX 0.320916 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39379.3 LOAD: AVG 0.299935 MAX 0.320916 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39379.3 LOAD: AVG 0.299935 MAX 0.316402 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39379.3 LDB: =============== DONE WITH MIGRATION ================ 39379.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47114000 9.93072 118.429 162.517 118.429 -139.144 -111.28 162.517 -111.28 -160.12 GPRESSURE: 47114000 249.218 41.3556 197.656 159.717 -138.152 -160.567 185.337 118.424 -372.678 PRESSAVG: 47114000 -34.9824 -32.4182 14.0964 -32.4182 -10.4606 -52.7849 14.0964 -52.7849 7.98571 GPRESSAVG: 47114000 -35.1624 -30.7222 15.0095 -34.5636 -11.2559 -54.7404 11.9748 -50.5566 8.63003 TIMING: 47114000 CPU: 39381.2, 0.00841419/step Wall: 39381.2, 0.00841419/step, 6.74538 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47114000 1887.4130 10326.3656 6857.0349 79.7241 -67653.4343 -648.3194 0.0000 0.0000 21904.2465 -27246.9696 309.5878 -49151.2161 -27073.9598 309.6162 -96.4443 -87.2042 311996.5122 -12.4857 -12.5961 PRESSURE: 47114500 36.2493 -227.016 4.82204 -227.016 -609.443 166.651 4.82204 166.651 50.7973 GPRESSURE: 47114500 -118.459 -292.143 86.8864 -97.3681 -374.786 280.802 -126.882 178.301 45.5564 PRESSAVG: 47114500 54.5711 25.5316 -38.5013 25.5316 -36.3395 30.4297 -38.5013 30.4297 19.0428 GPRESSAVG: 47114500 53.7777 23.981 -37.859 27.684 -36.5587 31.615 -37.5722 29.6556 19.7354 TIMING: 47114500 CPU: 39385.4, 0.00839114/step Wall: 39385.4, 0.00839114/step, 6.72573 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47114500 1869.5547 10307.4980 6894.1522 82.5213 -67472.5787 -683.1577 0.0000 0.0000 22225.7745 -26776.2358 314.1322 -49002.0103 -26599.1658 311.7893 -174.1322 -149.2296 311546.1198 12.4248 12.3181 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 -650.401 226.639 56.6243 226.639 -575.115 -214.009 56.6243 -214.009 15.3788 GPRESSURE: 47115000 -673.706 -31.1841 -2.71715 247.973 -405.517 -122.946 89.4395 -139.941 -98.7664 PRESSAVG: 47115000 20.5147 29.8223 26.2885 29.8223 46.2745 -8.57732 26.2885 -8.57732 2.06036 GPRESSAVG: 47115000 21.2363 29.659 25.8817 31.442 46.4948 -8.96449 28.2578 -7.66836 0.438084 TIMING: 47115000 CPU: 39389.6, 0.00844673/step Wall: 39389.6, 0.00844673/step, 6.76912 hours remaining, 3875.371094 MB of memory 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 1930.6193 10245.3444 6821.2328 76.5214 -67708.8497 -639.3911 0.0000 0.0000 22279.2412 -26995.2817 314.8878 -49274.5229 -26821.7168 313.3077 -403.3791 -392.6631 311093.9537 22.9499 22.7230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47115000 LDB: ============= START OF LOAD BALANCING ============== 39392.4 LDB: ============== END OF LOAD BALANCING =============== 39392.4 LDB: =============== DONE WITH MIGRATION ================ 39392.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39392.7 LDB: Largest compute 89 load 0.045903 is 15.3% of average load 0.299047 LDB: Average compute 0.010204 is 3.4% of average load 0.299047 LDB: TIME 39392.7 LOAD: AVG 0.299047 MAX 0.324039 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39392.7 LOAD: AVG 0.299047 MAX 0.324039 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39392.7 LOAD: AVG 0.299047 MAX 0.315177 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39392.8 LDB: =============== DONE WITH MIGRATION ================ 39392.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47115500 225.565 -255.078 -586.598 -255.078 266.505 88.966 -586.598 88.966 -470.834 GPRESSURE: 47115500 285.412 -151.376 -432.926 -188.418 237.169 187.43 -330.487 91.0892 -410.283 PRESSAVG: 47115500 -23.4016 31.0981 -25.7329 31.0981 9.35293 -74.6654 -25.7329 -74.6654 10.8248 GPRESSAVG: 47115500 -22.2875 32.7022 -24.628 30.3797 9.16516 -74.6536 -27.208 -74.9244 10.9776 TIMING: 47115500 CPU: 39393.8, 0.00848768/step Wall: 39393.8, 0.00848768/step, 6.80075 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47115500 1875.6553 10397.8893 6814.3057 81.7397 -67299.0215 -963.8570 0.0000 0.0000 22092.0153 -27001.2732 312.2416 -49093.2885 -26831.2151 310.9762 7.0786 37.4324 311194.6497 -1.0747 -0.7149 PRESSURE: 47116000 -461.168 230.623 175.908 230.623 85.0434 334.96 175.908 334.96 365.095 GPRESSURE: 47116000 -330.517 266.738 99.0985 253.081 294.948 161.591 46.5038 249.784 147.806 PRESSAVG: 47116000 9.79013 -19.2895 69.3538 -19.2895 17.9149 18.4714 69.3538 18.4714 -8.7265 GPRESSAVG: 47116000 10.1593 -20.3291 69.0456 -20.4863 17.0205 16.9392 66.133 18.5653 -9.66901 TIMING: 47116000 CPU: 39398, 0.00840657/step Wall: 39398, 0.00840657/step, 6.7346 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47116000 1848.9614 10288.8685 6867.4187 82.1840 -67604.4869 -548.3706 0.0000 0.0000 21903.3157 -27162.1092 309.5746 -49065.4249 -26986.2267 311.3252 -3.6767 37.4126 311184.0856 6.3262 5.8369 PRESSURE: 47116500 194.927 -158.082 298.641 -158.082 162.296 -380.234 298.641 -380.234 24.8276 GPRESSURE: 47116500 219.469 -500.573 260.303 -235.673 301.223 -218.78 226.638 -392.798 -54.5244 PRESSAVG: 47116500 -11.2762 77.9066 -23.8511 77.9066 19.5722 49.112 -23.8511 49.112 16.4027 GPRESSAVG: 47116500 -12.5257 76.3819 -21.3168 79.0749 19.848 49.0597 -24.3658 48.2447 15.7261 TIMING: 47116500 CPU: 39402.3, 0.0085049/step Wall: 39402.3, 0.0085049/step, 6.81219 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47116500 1902.5006 10414.2302 6758.3254 87.9035 -67778.1791 -485.5668 0.0000 0.0000 22053.3772 -27047.4091 311.6956 -49100.7863 -26879.2056 311.0739 127.3502 155.3894 309830.6703 8.2329 7.6828 LDB: ============= START OF LOAD BALANCING ============== 39406 LDB: ============== END OF LOAD BALANCING =============== 39406 LDB: =============== DONE WITH MIGRATION ================ 39406 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39406.3 LDB: Largest compute 1150 load 0.045012 is 15.0% of average load 0.300735 LDB: Average compute 0.010242 is 3.4% of average load 0.300735 LDB: TIME 39406.3 LOAD: AVG 0.300735 MAX 0.327575 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39406.3 LOAD: AVG 0.300735 MAX 0.327575 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39406.3 LOAD: AVG 0.300735 MAX 0.317087 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39406.3 LDB: =============== DONE WITH MIGRATION ================ 39406.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47117000 -34.9016 -214.57 -389.821 -214.57 -233.522 187.408 -389.821 187.408 -481.186 GPRESSURE: 47117000 81.0171 -259.765 -495.062 -248.786 -340.164 217.891 -470.945 85.6439 -387.268 PRESSAVG: 47117000 3.4199 -6.79067 28.103 -6.79067 -77.174 20.5832 28.103 20.5832 -13.9237 GPRESSAVG: 47117000 4.0699 -7.58716 25.3337 -7.35018 -77.2069 21.4535 32.8323 23.4399 -12.8418 TIMING: 47117000 CPU: 39406.5, 0.00849419/step Wall: 39406.5, 0.00849419/step, 6.80243 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47117000 1849.8414 10300.8229 6844.5664 90.1576 -67578.3884 -652.1823 0.0000 0.0000 21779.0066 -27366.1757 307.8177 -49145.1823 -27198.4423 310.0190 -249.8696 -215.4716 312284.5296 -29.2259 -28.6596 PRESSURE: 47117500 -188.387 136.573 189.258 136.573 -265.732 -161.045 189.258 -161.045 366.682 GPRESSURE: 47117500 -144.891 85.5625 282.873 268.017 -303.033 -151.816 3.31598 -93.1183 433.582 PRESSAVG: 47117500 -0.133915 15.4116 8.50225 15.4116 59.6195 -9.80221 8.50225 -9.80221 15.5253 GPRESSAVG: 47117500 1.10285 13.9994 9.45313 17.2382 60.0933 -10.6974 6.68001 -10.074 14.1182 TIMING: 47117500 CPU: 39410.7, 0.00842556/step Wall: 39410.7, 0.00842556/step, 6.7463 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47117500 1917.4159 10328.5089 6797.9568 89.4138 -67935.8402 -306.0295 0.0000 0.0000 21823.4358 -27285.1386 308.4456 -49108.5744 -27117.3194 308.7760 -29.1457 -4.7808 310939.1344 25.0036 25.1048 PRESSURE: 47118000 -441.616 -151.176 -9.23658 -151.176 -432.177 -172.229 -9.23658 -172.229 -876.888 GPRESSURE: 47118000 -418.758 -46.4391 99.2295 -130.817 -393.306 -148.935 -77.5224 -38.0592 -891.971 PRESSAVG: 47118000 -107.255 -9.45448 28.4029 -9.45448 29.6486 76.5849 28.4029 76.5849 -13.6887 GPRESSAVG: 47118000 -107.111 -8.57546 28.6353 -9.15915 27.9847 77.9675 28.4434 76.2682 -13.4124 TIMING: 47118000 CPU: 39415, 0.00848887/step Wall: 39415, 0.00848887/step, 6.79581 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47118000 1941.0008 10485.2332 6856.4532 85.4337 -67201.9134 -1067.3797 0.0000 0.0000 21741.9726 -27159.1997 307.2943 -48901.1722 -26989.4668 310.0250 -583.5603 -568.0120 311745.7621 -30.4316 -30.8462 LDB: ============= START OF LOAD BALANCING ============== 39419.5 LDB: ============== END OF LOAD BALANCING =============== 39419.5 LDB: =============== DONE WITH MIGRATION ================ 39419.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39419.8 LDB: Largest compute 89 load 0.045495 is 15.2% of average load 0.299453 LDB: Average compute 0.010224 is 3.4% of average load 0.299453 LDB: TIME 39419.8 LOAD: AVG 0.299453 MAX 0.326948 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39419.8 LOAD: AVG 0.299453 MAX 0.326948 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39419.8 LOAD: AVG 0.299453 MAX 0.315801 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39419.8 LDB: =============== DONE WITH MIGRATION ================ 39419.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47118500 178.904 24.8839 147.41 24.8839 359.3 -93.898 147.41 -93.898 -25.5293 GPRESSURE: 47118500 220.114 51.6916 87.594 124.812 420.654 -334.014 124.214 -0.565589 -129.469 PRESSAVG: 47118500 -16.9661 30.4877 55.7402 30.4877 9.01669 17.1302 55.7402 17.1302 -7.02094 GPRESSAVG: 47118500 -18.0907 30.1925 54.7375 32.4068 8.68574 15.6623 56.2997 16.6493 -8.54657 TIMING: 47118500 CPU: 39419.2, 0.00847809/step Wall: 39419.2, 0.00847809/step, 6.786 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47118500 1864.0947 10283.0092 6855.9240 77.7336 -67966.5873 -482.0277 0.0000 0.0000 21887.8802 -27479.9732 309.3565 -49367.8534 -27303.2918 309.0750 170.8916 170.4333 311300.2244 -4.9901 -5.9838 PRESSURE: 47119000 162.319 -132.471 -14.9529 -132.471 89.1229 49.7519 -14.9529 49.7519 277.635 GPRESSURE: 47119000 227.3 -241.069 80.08 -126.648 11.9774 17.353 -257.344 -45.4746 350.041 PRESSAVG: 47119000 -21.3688 4.86124 78.2073 4.86124 59.9297 -13.0343 78.2073 -13.0343 4.06568 GPRESSAVG: 47119000 -19.8743 5.76571 78.8286 4.69182 61.3574 -14.1205 76.7688 -13.0528 4.93008 TIMING: 47119000 CPU: 39423.5, 0.00847414/step Wall: 39423.5, 0.00847414/step, 6.78167 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47119000 1853.2205 10367.7542 6780.3261 71.3596 -67833.4927 -603.5063 0.0000 0.0000 21935.6159 -27428.7227 310.0311 -49364.3386 -27265.4705 309.1342 176.3592 196.4394 309847.6253 14.2089 15.4711 PRESSURE: 47119500 750.518 -280.647 181.131 -280.647 -125.224 -90.3413 181.131 -90.3413 -679.731 GPRESSURE: 47119500 525.476 -127.258 80.462 -224.318 44.2699 89.5492 177.339 -72.9998 -491.326 PRESSAVG: 47119500 18.1219 -32.6171 27.0252 -32.6171 -7.10991 7.96465 27.0252 7.96465 8.99348 GPRESSAVG: 47119500 18.163 -30.7655 28.4775 -31.726 -7.06305 8.5633 27.1818 9.36744 8.84047 TIMING: 47119500 CPU: 39427.7, 0.00848592/step Wall: 39427.7, 0.00848591/step, 6.78991 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47119500 1877.8642 10406.6026 6809.4029 73.2210 -67616.5429 -624.1620 0.0000 0.0000 22012.0256 -27061.5886 311.1111 -49073.6141 -26886.1212 310.5349 -18.1455 26.1398 312166.7626 6.6685 6.6468 LDB: ============= START OF LOAD BALANCING ============== 39433 LDB: ============== END OF LOAD BALANCING =============== 39433 LDB: =============== DONE WITH MIGRATION ================ 39433 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39433.4 LDB: Largest compute 89 load 0.042338 is 14.1% of average load 0.299622 LDB: Average compute 0.010228 is 3.4% of average load 0.299622 LDB: TIME 39433.4 LOAD: AVG 0.299622 MAX 0.321323 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39433.4 LOAD: AVG 0.299622 MAX 0.321323 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39433.4 LOAD: AVG 0.299622 MAX 0.316101 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39433.4 LDB: =============== DONE WITH MIGRATION ================ 39433.4 Info: useSync: 1 useProxySync: 0 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 -526.229 211.661 351.71 211.661 138.707 -311.772 351.71 -311.772 -81.4796 GPRESSURE: 47120000 -461.165 141.577 265.504 12.0445 152.141 -351.269 164.854 -320.194 -69.5372 PRESSAVG: 47120000 42.3473 -40.6654 6.58924 -40.6654 -58.2048 56.6443 6.58924 56.6443 17.1742 GPRESSAVG: 47120000 45.1309 -40.3403 7.18024 -42.2107 -60.1663 57.5656 5.6096 54.8706 17.9896 TIMING: 47120000 CPU: 39432, 0.00848939/step Wall: 39432, 0.00848939/step, 6.79151 hours remaining, 3875.371094 MB of memory 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 1890.9307 10305.8849 6878.9814 98.7252 -68087.2304 -375.8837 0.0000 0.0000 22112.7298 -27175.8622 312.5344 -49288.5919 -27004.9419 311.6272 -156.3338 -126.1869 311271.8607 0.4389 0.9847 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47120000 PRESSURE: 47120500 -386.308 213.823 -174.544 213.823 -619.134 264.248 -174.544 264.248 406.992 GPRESSURE: 47120500 -322.042 116.347 31.0966 275.118 -727.022 230.149 -319.62 282.613 423.56 PRESSAVG: 47120500 88.8466 -2.80583 39.8649 -2.80583 -44.1216 -0.664362 39.8649 -0.664362 11.9222 GPRESSAVG: 47120500 89.0078 -3.59951 40.8038 -2.6329 -45.0891 0.545536 38.0233 -0.00542987 12.3307 TIMING: 47120500 CPU: 39436.2, 0.00846984/step Wall: 39436.2, 0.00846984/step, 6.77469 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47120500 1851.0530 10172.6926 6868.5634 78.1904 -67740.2275 -701.7190 0.0000 0.0000 22178.2744 -27293.1728 313.4608 -49471.4472 -27117.9409 309.8191 -199.4835 -208.5013 312127.7009 18.8824 18.7498 PRESSURE: 47121000 144.169 250.343 -157.229 250.343 -211.211 26.9457 -157.229 26.9457 131.99 GPRESSURE: 47121000 72.3713 114.471 42.8982 213.021 -82.4576 124.323 -112.853 -165.598 119.957 PRESSAVG: 47121000 -11.5108 -47.6992 -3.15185 -47.6992 -36.7318 -53.9472 -3.15185 -53.9472 -15.5197 GPRESSAVG: 47121000 -11.4188 -48.815 -4.26471 -49.8496 -35.0644 -54.8329 -3.02997 -53.3974 -17.036 TIMING: 47121000 CPU: 39440.4, 0.00846001/step Wall: 39440.4, 0.00846001/step, 6.76566 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47121000 1870.9435 10261.2648 6791.4114 103.7550 -67859.7071 -421.7004 0.0000 0.0000 22100.3695 -27153.6632 312.3597 -49254.0327 -26974.9290 309.9415 21.6490 36.6234 311499.3975 -21.2541 -21.1731 PRESSURE: 47121500 -39.7312 69.7189 66.2613 69.7189 -415.049 87.7563 66.2613 87.7563 -25.15 GPRESSURE: 47121500 -80.4312 41.8363 206.483 -17.6266 -446.058 119.055 47.5196 34.0307 45.6526 PRESSAVG: 47121500 1.62632 -8.00258 -12.3893 -8.00258 27.2378 17.0582 -12.3893 17.0582 6.76387 GPRESSAVG: 47121500 3.35943 -8.27102 -13.5687 -7.34907 27.3687 17.8604 -11.2096 16.3754 7.90694 TIMING: 47121500 CPU: 39444.7, 0.00851973/step Wall: 39444.7, 0.00851973/step, 6.81224 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47121500 1830.4463 10374.5126 6832.2611 73.0689 -67849.1971 -451.7469 0.0000 0.0000 21905.8464 -27284.8087 309.6104 -49190.6551 -27128.3138 310.3691 -159.9768 -160.2787 310976.8893 11.8760 12.8784 LDB: ============= START OF LOAD BALANCING ============== 39446.7 LDB: ============== END OF LOAD BALANCING =============== 39446.7 LDB: =============== DONE WITH MIGRATION ================ 39446.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39447 LDB: Largest compute 1150 load 0.042912 is 14.3% of average load 0.299233 LDB: Average compute 0.010207 is 3.4% of average load 0.299233 LDB: TIME 39447 LOAD: AVG 0.299233 MAX 0.328952 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39447 LOAD: AVG 0.299233 MAX 0.328952 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39447 LOAD: AVG 0.299233 MAX 0.315639 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39447 LDB: =============== DONE WITH MIGRATION ================ 39447 Info: useSync: 1 useProxySync: 0 PRESSURE: 47122000 -95.3037 253.353 -24.5193 253.353 -507.053 -11.7383 -24.5193 -11.7383 -241.494 GPRESSURE: 47122000 -210.929 236.461 -10.0971 341.011 -303.978 165.139 -17.6099 24.2782 -268.537 PRESSAVG: 47122000 24.1583 -26.3871 38.7818 -26.3871 -70.3692 -43.7288 38.7818 -43.7288 7.88377 GPRESSAVG: 47122000 24.9257 -27.3177 37.2103 -23.8824 -67.0313 -42.0425 38.1719 -44.6649 7.83925 TIMING: 47122000 CPU: 39448.9, 0.008413/step Wall: 39448.9, 0.008413/step, 6.72572 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47122000 1886.5348 10326.6454 6827.6082 93.2743 -67643.4502 -675.3581 0.0000 0.0000 22029.0401 -27155.7055 311.3516 -49184.7456 -26974.0563 310.8521 -281.2838 -261.1478 313964.8456 -12.7757 -11.4221 PRESSURE: 47122500 223.384 -58.8916 -425.813 -58.8916 319.232 -99.2651 -425.813 -99.2651 179.489 GPRESSURE: 47122500 182.553 90.2439 -318.729 7.16333 425.93 -38.3325 -430.838 -119.604 201.532 PRESSAVG: 47122500 -2.70832 6.15441 91.4429 6.15441 -32.7765 -77.0887 91.4429 -77.0887 39.6792 GPRESSAVG: 47122500 -3.07003 4.95416 91.5501 2.86726 -32.8858 -76.7291 92.5588 -76.7696 39.3667 TIMING: 47122500 CPU: 39453.1, 0.00841145/step Wall: 39453.1, 0.00841145/step, 6.72332 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47122500 1911.2693 10350.2342 6846.7971 82.3344 -67910.7247 -304.7549 0.0000 0.0000 21807.1509 -27217.6935 308.2155 -49024.8444 -27051.5804 310.4302 240.7016 270.0048 311306.2076 1.3981 1.1370 PRESSURE: 47123000 -413.665 -272.387 -102.903 -272.387 7.30932 -40.3923 -102.903 -40.3923 214.93 GPRESSURE: 47123000 -290.435 -116.919 114.512 -245.258 36.98 69.9367 -71.1803 116.463 141.308 PRESSAVG: 47123000 -11.447 13.4146 34.672 13.4146 0.693694 10.1076 34.672 10.1076 19.3687 GPRESSAVG: 47123000 -11.6327 13.4723 32.4232 12.0227 1.71542 9.26221 35.1044 10.8028 19.5804 TIMING: 47123000 CPU: 39457.3, 0.00847518/step Wall: 39457.3, 0.00847518/step, 6.77308 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47123000 1856.9935 10417.7783 6867.8705 84.6393 -67718.2156 -555.4484 0.0000 0.0000 22021.0613 -27025.3212 311.2388 -49046.3825 -26849.5148 311.3830 -63.8086 -37.3825 311716.3385 2.8718 3.2210 LDB: ============= START OF LOAD BALANCING ============== 39460.1 LDB: ============== END OF LOAD BALANCING =============== 39460.1 LDB: =============== DONE WITH MIGRATION ================ 39460.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39460.5 LDB: Largest compute 89 load 0.042314 is 14.1% of average load 0.300265 LDB: Average compute 0.010241 is 3.4% of average load 0.300265 LDB: TIME 39460.5 LOAD: AVG 0.300265 MAX 0.332541 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39460.5 LOAD: AVG 0.300265 MAX 0.332541 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39460.5 LOAD: AVG 0.300265 MAX 0.316749 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39460.5 LDB: =============== DONE WITH MIGRATION ================ 39460.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47123500 107.219 -140.883 -280.479 -140.883 246.56 -257.998 -280.479 -257.998 512.954 GPRESSURE: 47123500 63.4143 72.3895 -184.348 -188.014 386.232 -203.42 -263.373 -39.1034 427.357 PRESSAVG: 47123500 -61.0044 -20.8511 28.3405 -20.8511 41.3916 -97.3984 28.3405 -97.3984 1.122 GPRESSAVG: 47123500 -61.7921 -23.2414 31.376 -18.3819 40.5223 -99.1247 29.3403 -97.5696 1.30271 TIMING: 47123500 CPU: 39461.6, 0.00849814/step Wall: 39461.6, 0.00849814/step, 6.79025 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47123500 1858.4051 10431.1803 6850.3946 92.1345 -67964.7046 -571.5784 0.0000 0.0000 22077.3261 -27226.8424 312.0340 -49304.1685 -27059.2001 311.0426 288.9111 292.3345 308398.2296 -6.1636 -6.6557 PRESSURE: 47124000 -280.822 -96.2355 -1.71672 -96.2355 55.5034 332.122 -1.71672 332.122 8.90286 GPRESSURE: 47124000 -192.377 74.3899 -42.2181 -152.338 -38.4011 282.453 19.5293 130.037 -11.748 PRESSAVG: 47124000 43.8614 20.7271 -14.7204 20.7271 -5.64367 10.0824 -14.7204 10.0824 -5.22677 GPRESSAVG: 47124000 42.1971 21.6466 -15.624 21.4213 -6.23774 10.0845 -15.9745 10.1224 -4.14032 TIMING: 47124000 CPU: 39465.8, 0.00849039/step Wall: 39465.8, 0.00849039/step, 6.78288 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47124000 1881.0502 10285.9776 6793.6273 75.1716 -67943.7420 -687.8094 0.0000 0.0000 22146.1378 -27449.5869 313.0066 -49595.7248 -27266.8162 311.4042 -72.1384 -80.8421 311164.4973 10.9970 10.6063 PRESSURE: 47124500 -60.5379 -243.697 -115.765 -243.697 128.617 -4.87025 -115.765 -4.87025 151.496 GPRESSURE: 47124500 -87.3836 -420.19 -8.06874 -175.466 124.873 -27.7284 -81.5524 164.384 246.75 PRESSAVG: 47124500 -5.19519 -23.4593 11.1686 -23.4593 6.5231 7.19814 11.1686 7.19814 5.88777 GPRESSAVG: 47124500 -3.24402 -23.5559 11.4334 -23.3662 7.58323 7.08085 10.293 7.45677 5.79966 TIMING: 47124500 CPU: 39470.1, 0.00846614/step Wall: 39470.1, 0.00846614/step, 6.76233 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47124500 1907.6784 10361.5614 6889.6951 83.9069 -67857.7385 -642.5637 0.0000 0.0000 22019.2929 -27238.1674 311.2138 -49257.4603 -27062.0467 310.3989 73.1916 94.7467 309149.7106 2.4052 3.3796 LDB: ============= START OF LOAD BALANCING ============== 39473.7 LDB: ============== END OF LOAD BALANCING =============== 39473.7 LDB: =============== DONE WITH MIGRATION ================ 39473.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39474.1 LDB: Largest compute 87 load 0.042445 is 14.1% of average load 0.301203 LDB: Average compute 0.010289 is 3.4% of average load 0.301203 LDB: TIME 39474.1 LOAD: AVG 0.301203 MAX 0.327487 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39474.1 LOAD: AVG 0.301203 MAX 0.327487 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39474.1 LOAD: AVG 0.301203 MAX 0.31748 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39474.1 LDB: =============== DONE WITH MIGRATION ================ 39474.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47125000 WRITING COORDINATES TO RESTART FILE AT STEP 47125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47125000 230.292 52.9358 -499.826 52.9358 666.78 -20.4363 -499.826 -20.4363 544.495 GPRESSURE: 47125000 384.896 39.1617 -157.041 4.14979 564.582 -17.9131 -267.217 -146.326 615.156 PRESSAVG: 47125000 -12.6197 23.024 -41.1028 23.024 46.1991 26.7345 -41.1028 26.7345 -4.66277 GPRESSAVG: 47125000 -13.1777 22.2007 -41.6292 21.397 44.4883 24.3551 -36.9206 25.3773 -3.2064 TIMING: 47125000 CPU: 39474.3, 0.00855525/step Wall: 39474.3, 0.00855525/step, 6.83232 hours remaining, 3875.371094 MB of memory 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 1868.4805 10316.6700 6816.8959 90.5509 -67785.8296 -537.7249 0.0000 0.0000 21894.4066 -27336.5507 309.4487 -49230.9573 -27172.0556 310.9644 480.5224 521.5446 310834.4458 9.6389 9.3681 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47125000 PRESSURE: 47125500 705.961 122.179 -272.753 122.179 98.1102 335.631 -272.753 335.631 376.819 GPRESSURE: 47125500 646.058 28.2815 -137.618 127.622 142.292 491.256 -110.432 347.263 472.342 PRESSAVG: 47125500 -25.3587 -42.9477 -22.4287 -42.9477 49.3877 51.9827 -22.4287 51.9827 -42.1698 GPRESSAVG: 47125500 -23.6016 -42.1004 -22.5988 -40.8302 49.231 51.9671 -24.2322 49.5295 -41.472 TIMING: 47125500 CPU: 39478.6, 0.00852473/step Wall: 39478.6, 0.00852473/step, 6.80676 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47125500 1882.1841 10356.6418 6860.9296 76.0824 -67831.2495 -567.8932 0.0000 0.0000 22200.4909 -27022.8138 313.7748 -49223.3047 -26838.6431 311.5531 393.6300 420.2308 309830.1665 -6.0469 -5.2809 PRESSURE: 47126000 -171.224 -297.523 176.4 -297.523 -236.222 -141.033 176.4 -141.033 509.055 GPRESSURE: 47126000 -198.862 -193.203 217.679 -227.379 -234.768 -221.007 300.53 -65.009 546.806 PRESSAVG: 47126000 69.6739 -11.5029 10.312 -11.5029 -103.605 -55.006 10.312 -55.006 -20.5854 GPRESSAVG: 47126000 70.3421 -12.6578 10.6607 -11.483 -103.643 -54.8142 9.91095 -55.0409 -19.3191 TIMING: 47126000 CPU: 39482.8, 0.00845069/step Wall: 39482.8, 0.00845069/step, 6.74647 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47126000 1853.5302 10315.7130 6839.0127 91.2970 -67688.4704 -611.5726 0.0000 0.0000 22044.9580 -27155.5321 311.5766 -49200.4901 -26985.9866 311.8333 33.8695 37.7250 311484.5754 -18.1722 -17.5401 LDB: ============= START OF LOAD BALANCING ============== 39487.3 LDB: ============== END OF LOAD BALANCING =============== 39487.3 LDB: =============== DONE WITH MIGRATION ================ 39487.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39487.7 LDB: Largest compute 1150 load 0.041856 is 13.9% of average load 0.300358 LDB: Average compute 0.010225 is 3.4% of average load 0.300358 LDB: TIME 39487.7 LOAD: AVG 0.300358 MAX 0.330414 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39487.7 LOAD: AVG 0.300358 MAX 0.330414 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39487.7 LOAD: AVG 0.300358 MAX 0.316831 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39487.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 39487.7 PRESSURE: 47126500 -489.831 -68.8488 -323.37 -68.8488 -60.9077 -119.894 -323.37 -119.894 -95.1089 GPRESSURE: 47126500 -530.006 64.0306 -125.835 83.9677 79.1364 -109.662 -373.837 -141.343 -219.399 PRESSAVG: 47126500 -23.0547 35.5273 -3.21492 35.5273 -0.595388 33.1947 -3.21492 33.1947 -31.7541 GPRESSAVG: 47126500 -23.8502 36.9641 -1.06054 36.1281 -2.13103 32.0144 -3.19974 31.9962 -30.9025 TIMING: 47126500 CPU: 39487, 0.00845076/step Wall: 39487, 0.00845076/step, 6.74535 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47126500 1898.2645 10197.4229 6824.7689 85.9377 -67869.0791 -543.0332 0.0000 0.0000 21899.1553 -27506.5628 309.5158 -49405.7182 -27336.0926 310.7410 -215.2825 -223.4229 311315.2400 -18.4681 -18.9612 PRESSURE: 47127000 31.6297 110.543 170.92 110.543 -65.5185 279.609 170.92 279.609 332.134 GPRESSURE: 47127000 147.249 297.708 69.6383 -24.6774 -165.973 200.797 320.262 441.731 255.539 PRESSAVG: 47127000 -7.51877 -23.8505 40.6412 -23.8505 4.88155 3.85037 40.6412 3.85037 8.38254 GPRESSAVG: 47127000 -6.95822 -23.9786 40.2703 -23.2659 3.58923 2.55847 40.6418 5.75055 6.87359 TIMING: 47127000 CPU: 39491.3, 0.00842211/step Wall: 39491.3, 0.00842211/step, 6.72131 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47127000 1840.3131 10274.1159 6831.2282 92.5278 -67584.7973 -825.3201 0.0000 0.0000 21887.8673 -27484.0652 309.3563 -49371.9325 -27317.5175 309.1473 99.4152 78.9384 309125.4086 1.9151 1.1682 PRESSURE: 47127500 299.143 -229.031 -33.1307 -229.031 245.587 -76.0855 -33.1307 -76.0855 -119.208 GPRESSURE: 47127500 296.699 -145.563 257.016 -306.874 297.701 -131.534 -189.77 -127.805 -85.8161 PRESSAVG: 47127500 41.3487 21.2296 38.0635 21.2296 -42.1469 35.2696 38.0635 35.2696 -9.10068 GPRESSAVG: 47127500 40.9742 22.0407 36.9993 19.264 -39.0668 34.7333 38.8831 37.4223 -10.3096 TIMING: 47127500 CPU: 39495.5, 0.00849768/step Wall: 39495.5, 0.00849768/step, 6.78044 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47127500 1888.1822 10380.0342 6877.3464 97.3025 -67742.9556 -734.1037 0.0000 0.0000 21773.2934 -27460.9006 307.7369 -49234.1941 -27301.1039 310.3118 141.8406 169.5279 309155.4022 -3.2996 -2.8007 LDB: ============= START OF LOAD BALANCING ============== 39500.9 LDB: ============== END OF LOAD BALANCING =============== 39500.9 LDB: =============== DONE WITH MIGRATION ================ 39500.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39501.2 LDB: Largest compute 2939 load 0.043824 is 14.6% of average load 0.300158 LDB: Average compute 0.010244 is 3.4% of average load 0.300158 LDB: TIME 39501.2 LOAD: AVG 0.300158 MAX 0.326873 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39501.2 LOAD: AVG 0.300158 MAX 0.326873 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39501.2 LOAD: AVG 0.300158 MAX 0.316334 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39501.2 LDB: =============== DONE WITH MIGRATION ================ 39501.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47128000 66.1011 -257.152 -251.34 -257.152 149.659 -360.227 -251.34 -360.227 -71.5201 GPRESSURE: 47128000 146.234 -280.294 -56.1786 -85.2556 96.0989 -229.482 -162.933 -417.036 -45.0179 PRESSAVG: 47128000 16.1997 9.92697 -17.7631 9.92697 -31.4554 -24.1766 -17.7631 -24.1766 -8.38855 GPRESSAVG: 47128000 16.9128 10.8176 -17.9705 9.92012 -31.6599 -21.1513 -16.2289 -26.364 -8.38533 TIMING: 47128000 CPU: 39499.8, 0.00848942/step Wall: 39499.8, 0.00848942/step, 6.77267 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47128000 1871.2643 10189.8204 6826.5353 80.4609 -67875.8932 -413.3213 0.0000 0.0000 21981.4149 -27339.7187 310.6785 -49321.1336 -27175.4473 310.3856 48.0800 65.7716 310414.9336 -7.8814 -7.7108 PRESSURE: 47128500 -747.238 302.577 8.10911 302.577 -107.092 97.3238 8.10911 97.3238 -353.403 GPRESSURE: 47128500 -555.606 290.595 116.728 190.889 -221.601 -48.0597 119.459 134.107 -305.124 PRESSAVG: 47128500 55.2305 13.2529 49.9771 13.2529 -63.2879 -32.8846 49.9771 -32.8846 -12.3791 GPRESSAVG: 47128500 52.9448 12.5765 50.3893 11.9949 -63.2708 -34.5338 50.3147 -34.4435 -10.6324 TIMING: 47128500 CPU: 39504, 0.00845372/step Wall: 39504, 0.00845373/step, 6.74302 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47128500 1908.4049 10264.5458 6783.8789 72.0133 -67846.0061 -654.3279 0.0000 0.0000 21955.8158 -27515.6753 310.3166 -49471.4911 -27347.2484 310.1634 -402.5778 -360.7768 310563.4866 -6.8122 -6.9861 PRESSURE: 47129000 -233.591 13.3245 96.8538 13.3245 2.13993 57.1537 96.8538 57.1537 -486.811 GPRESSURE: 47129000 -174.676 -14.2865 -0.121259 58.1255 160.733 130.563 134.673 -56.7411 -647.785 PRESSAVG: 47129000 9.04785 34.8961 -11.0276 34.8961 -22.3253 -5.18392 -11.0276 -5.18392 -38.725 GPRESSAVG: 47129000 9.48182 35.6346 -12.3198 35.104 -21.8227 -6.42104 -13.1692 -5.17879 -37.8208 TIMING: 47129000 CPU: 39508.2, 0.00843444/step Wall: 39508.2, 0.00843444/step, 6.72647 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47129000 1864.3626 10187.3990 6796.4080 92.9805 -67677.4648 -718.9283 0.0000 0.0000 22128.9072 -27326.3356 312.7631 -49455.2429 -27159.6029 309.8604 -239.4207 -220.5761 310693.5910 -17.3341 -16.7206 PRESSURE: 47129500 94.2758 -257.93 -148.918 -257.93 -347.077 -165.706 -148.918 -165.706 -671.709 GPRESSURE: 47129500 106.371 -430.64 -155.142 -224.375 -519.345 -292.027 -221.38 -86.084 -477.636 PRESSAVG: 47129500 -7.25433 -5.144 50.7503 -5.144 -43.8546 4.63463 50.7503 4.63463 -39.5175 GPRESSAVG: 47129500 -6.57726 -5.46342 52.2105 -3.58417 -46.2735 6.17498 47.3144 3.46997 -40.1799 TIMING: 47129500 CPU: 39512.4, 0.00847859/step Wall: 39512.4, 0.00847859/step, 6.7605 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47129500 1889.9516 10269.2390 6830.5188 91.0398 -67984.7072 -568.9755 0.0000 0.0000 22046.2226 -27426.7110 311.5944 -49472.9336 -27254.2903 309.7454 -308.1702 -296.8700 310428.7222 -30.2088 -31.0102 LDB: ============= START OF LOAD BALANCING ============== 39514.4 LDB: ============== END OF LOAD BALANCING =============== 39514.4 LDB: =============== DONE WITH MIGRATION ================ 39514.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39514.7 LDB: Largest compute 1150 load 0.044626 is 14.8% of average load 0.301441 LDB: Average compute 0.010250 is 3.4% of average load 0.301441 LDB: TIME 39514.8 LOAD: AVG 0.301441 MAX 0.327198 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39514.8 LOAD: AVG 0.301441 MAX 0.327198 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39514.8 LOAD: AVG 0.301441 MAX 0.317654 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39514.8 LDB: =============== DONE WITH MIGRATION ================ 39514.8 Info: useSync: 1 useProxySync: 0 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 417.975 556.698 -75.9366 556.698 604.713 -153.596 -75.9366 -153.596 39.3526 GPRESSURE: 47130000 545.734 426.756 -97.6943 569.135 514.703 -73.5566 -184.887 -118.396 28.1877 PRESSAVG: 47130000 21.1712 36.1707 3.05368 36.1707 -94.3957 13.4908 3.05368 13.4908 37.9988 GPRESSAVG: 47130000 20.3854 35.7253 3.99822 35.3483 -94.859 15.1929 2.20823 11.9918 37.3093 TIMING: 47130000 CPU: 39516.7, 0.00853331/step Wall: 39516.7, 0.00853332/step, 6.80295 hours remaining, 3875.371094 MB of memory 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 1874.4658 10285.3699 6868.1863 75.9729 -67728.6595 -598.7271 0.0000 0.0000 21762.2611 -27461.1305 307.5810 -49223.3916 -27289.0165 309.1092 354.0137 362.8751 310353.3755 -11.7419 -12.3881 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47130000 PRESSURE: 47130500 -414.892 -71.9214 101.053 -71.9214 -226.154 278.402 101.053 278.402 319.331 GPRESSURE: 47130500 -441.755 -50.5409 26.2487 -53.614 -282.796 42.6211 30.5742 361.178 511.27 PRESSAVG: 47130500 6.15634 69.8096 16.0597 69.8096 26.8184 31.7677 16.0597 31.7677 -15.5974 GPRESSAVG: 47130500 5.29504 68.3665 16.0155 70.5413 26.8544 31.7899 17.877 32.1279 -13.9832 TIMING: 47130500 CPU: 39520.9, 0.008467/step Wall: 39520.9, 0.008467/step, 6.7489 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47130500 1923.7172 10202.2581 6843.4851 88.9963 -67636.9597 -628.8464 0.0000 0.0000 21771.0387 -27436.3107 307.7051 -49207.3494 -27257.9292 310.3022 -107.2384 -71.0938 310721.2504 5.7924 6.0554 PRESSURE: 47131000 437.873 436.038 -523.94 436.038 778.65 343.614 -523.94 343.614 -48.408 GPRESSURE: 47131000 376.203 392.021 -243.199 570.798 850.425 256.248 -562.59 303.891 -41.3148 PRESSAVG: 47131000 -17.7711 62.0245 -20.0427 62.0245 28.6942 53.2478 -20.0427 53.2478 -15.3602 GPRESSAVG: 47131000 -16.4968 59.9911 -19.4673 62.3808 26.4114 53.2267 -22.9577 53.4345 -16.6749 TIMING: 47131000 CPU: 39525.2, 0.00849597/step Wall: 39525.2, 0.00849597/step, 6.77082 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47131000 1947.3771 10383.8785 6841.3218 68.4160 -67952.0174 -477.1966 0.0000 0.0000 22117.8992 -27070.3214 312.6075 -49188.2206 -26891.1885 310.9146 389.3717 395.1044 310066.6065 -1.4790 -2.2534 LDB: ============= START OF LOAD BALANCING ============== 39528 LDB: ============== END OF LOAD BALANCING =============== 39528 LDB: =============== DONE WITH MIGRATION ================ 39528 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39528.4 LDB: Largest compute 145 load 0.040994 is 13.6% of average load 0.301068 LDB: Average compute 0.010254 is 3.4% of average load 0.301068 LDB: TIME 39528.4 LOAD: AVG 0.301068 MAX 0.334564 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39528.4 LOAD: AVG 0.301068 MAX 0.334564 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39528.4 LOAD: AVG 0.301068 MAX 0.317566 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39528.4 LDB: =============== DONE WITH MIGRATION ================ 39528.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47131500 301.464 -265.368 57.249 -265.368 56.896 86.5693 57.249 86.5693 -87.9656 GPRESSURE: 47131500 392.45 -392.842 -0.0112126 -124.417 100.905 183.149 226.204 9.95805 -157.715 PRESSAVG: 47131500 -39.9841 8.51702 74.7215 8.51702 35.0255 110.001 74.7215 110.001 -3.90819 GPRESSAVG: 47131500 -39.7962 6.87768 73.1033 10.2322 38.238 109.495 75.4458 108.479 -4.13637 TIMING: 47131500 CPU: 39529.4, 0.00850905/step Wall: 39529.4, 0.00850905/step, 6.78006 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47131500 1893.6843 10210.7706 6852.3503 79.6310 -67711.3279 -684.3432 0.0000 0.0000 21966.1826 -27393.0523 310.4632 -49359.2349 -27218.4050 310.7116 90.1316 111.8797 309735.7007 -2.9556 -1.8982 PRESSURE: 47132000 -184.527 30.4998 -75.5837 30.4998 81.808 291.628 -75.5837 291.628 -235.363 GPRESSURE: 47132000 -224.471 -7.75268 48.5343 -102.036 146.902 297.359 -101.23 106.208 -225.859 PRESSAVG: 47132000 42.7002 -34.3178 11.9709 -34.3178 22.7897 17.4138 11.9709 17.4138 17.7326 GPRESSAVG: 47132000 43.5129 -34.5284 13.8468 -35.5932 22.1347 17.1077 13.2471 19.2082 18.8607 TIMING: 47132000 CPU: 39533.7, 0.00851185/step Wall: 39533.7, 0.00851185/step, 6.78111 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47132000 1888.4044 10300.0049 6886.4908 93.4568 -67456.0749 -779.3062 0.0000 0.0000 21928.8979 -27138.1264 309.9362 -49067.0242 -26969.9897 310.7112 -112.6941 -101.1426 310632.6239 27.7408 28.1694 PRESSURE: 47132500 109.852 -227.191 -45.462 -227.191 261.997 106.067 -45.462 106.067 193.644 GPRESSURE: 47132500 65.0468 -404.417 -42.022 -122.135 355.325 -46.6749 14.2632 352.053 96.6621 PRESSAVG: 47132500 -19.0824 -8.14514 8.46615 -8.14514 10.5757 73.9422 8.46615 73.9422 3.42028 GPRESSAVG: 47132500 -20.3656 -7.17105 9.36653 -7.26076 11.397 72.7808 8.76669 74.4798 2.37724 TIMING: 47132500 CPU: 39537.9, 0.00848991/step Wall: 39537.9, 0.00848991/step, 6.76245 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47132500 1865.4254 10183.8323 6781.6840 94.2722 -68065.1778 -451.1020 0.0000 0.0000 21949.1317 -27641.9341 310.2222 -49591.0658 -27469.1246 309.3609 188.4977 172.3447 310647.9203 -1.6955 -2.1971 LDB: ============= START OF LOAD BALANCING ============== 39541.6 LDB: ============== END OF LOAD BALANCING =============== 39541.6 LDB: =============== DONE WITH MIGRATION ================ 39541.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39542 LDB: Largest compute 1150 load 0.044481 is 14.8% of average load 0.300652 LDB: Average compute 0.010254 is 3.4% of average load 0.300652 LDB: TIME 39542 LOAD: AVG 0.300652 MAX 0.327067 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39542 LOAD: AVG 0.300652 MAX 0.327067 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39542 LOAD: AVG 0.300652 MAX 0.31712 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39542 LDB: =============== DONE WITH MIGRATION ================ 39542 Info: useSync: 1 useProxySync: 0 PRESSURE: 47133000 -102.146 197.956 104.556 197.956 378.258 -37.4248 104.556 -37.4248 163.249 GPRESSURE: 47133000 -10.9803 273.757 113.939 181.66 226.864 -14.6947 10.0222 64.598 253.278 PRESSAVG: 47133000 114.369 -9.03398 23.5453 -9.03398 -69.4066 55.561 23.5453 55.561 23.2641 GPRESSAVG: 47133000 115.22 -7.20804 23.7623 -9.40731 -69.763 55.5671 23.9696 55.3648 22.5402 TIMING: 47133000 CPU: 39542.2, 0.00850728/step Wall: 39542.2, 0.00850728/step, 6.7751 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47133000 1814.2687 10195.5425 6901.1637 81.4994 -67786.6052 -597.3754 0.0000 0.0000 22006.5634 -27384.9429 311.0339 -49391.5063 -27203.1302 308.9520 146.4537 156.3875 310619.3817 22.7423 22.6656 PRESSURE: 47133500 106.979 50.5494 -344.918 50.5494 66.4587 27.3181 -344.918 27.3181 -565.948 GPRESSURE: 47133500 172.106 115.394 -377.464 -47.5879 31.7502 -162.813 -221.794 236.348 -458.011 PRESSAVG: 47133500 28.7245 -31.1762 -73.4018 -31.1762 -62.4396 37.9542 -73.4018 37.9542 -35.9314 GPRESSAVG: 47133500 28.1935 -32.4278 -74.2685 -33.2677 -60.7405 36.5061 -70.7035 37.6178 -35.9063 TIMING: 47133500 CPU: 39546.4, 0.00842213/step Wall: 39546.4, 0.00842213/step, 6.70612 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47133500 1861.6778 10473.4225 6839.3767 76.2580 -67598.5045 -637.9834 0.0000 0.0000 21943.3138 -27042.4392 310.1399 -48985.7530 -26873.9607 310.1533 -130.8368 -84.7183 311850.6153 -23.2155 -22.8178 PRESSURE: 47134000 7.93858 -564.295 109.492 -564.295 34.2384 123.119 109.492 123.119 624.625 GPRESSURE: 47134000 86.7643 -387.889 53.8497 -567.493 33.9112 134.15 -152.718 145.049 635.391 PRESSAVG: 47134000 6.23459 1.12489 -0.225186 1.12489 -32.7784 35.5216 -0.225186 35.5216 14.3635 GPRESSAVG: 47134000 6.7134 0.785776 0.234397 2.29644 -33.1331 37.4323 0.670643 35.7858 15.5969 TIMING: 47134000 CPU: 39550.6, 0.00842902/step Wall: 39550.6, 0.00842902/step, 6.71044 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47134000 1876.3708 10255.6952 6824.7765 91.2257 -67729.2031 -594.7948 0.0000 0.0000 21861.0536 -27414.8762 308.9773 -49275.9298 -27239.8983 310.4606 222.2673 252.0221 311304.4515 -4.0601 -3.6076 LDB: ============= START OF LOAD BALANCING ============== 39555.1 LDB: ============== END OF LOAD BALANCING =============== 39555.1 LDB: =============== DONE WITH MIGRATION ================ 39555.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39555.5 LDB: Largest compute 1150 load 0.045503 is 15.1% of average load 0.301022 LDB: Average compute 0.010235 is 3.4% of average load 0.301022 LDB: TIME 39555.5 LOAD: AVG 0.301022 MAX 0.324506 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39555.5 LOAD: AVG 0.301022 MAX 0.324506 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39555.5 LOAD: AVG 0.301022 MAX 0.316941 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39555.5 LDB: =============== DONE WITH MIGRATION ================ 39555.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47134500 -523.118 15.0277 -287.67 15.0277 -62.0201 167.886 -287.67 167.886 104.348 GPRESSURE: 47134500 -406.447 -45.8991 -278.018 -92.7096 -21.5467 164.499 -326.047 83.2072 -7.60073 PRESSAVG: 47134500 30.9578 -37.7644 -1.32021 -37.7644 -47.9118 67.0364 -1.32021 67.0364 -49.5968 GPRESSAVG: 47134500 32.4247 -37.0929 -0.605918 -38.5105 -48.3609 67.362 -3.32333 66.4864 -48.4712 TIMING: 47134500 CPU: 39554.8, 0.00844255/step Wall: 39554.8, 0.00844255/step, 6.72003 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47134500 1864.8069 10445.6161 6812.5465 85.2609 -67890.9394 -627.0184 0.0000 0.0000 21830.4156 -27479.3118 308.5443 -49309.7274 -27311.2824 309.4332 -160.2636 -145.1980 311170.6361 -22.1836 -21.4691 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 -416.524 167.198 -30.3934 167.198 -616.025 11.3585 -30.3934 11.3585 -903.431 GPRESSURE: 47135000 -449.97 15.1465 143.821 142.566 -501.196 -51.7014 -158.928 -152.625 -924.375 PRESSAVG: 47135000 47.5966 -30.706 9.10983 -30.706 -20.281 78.0949 9.10983 78.0949 25.262 GPRESSAVG: 47135000 49.0037 -33.7827 8.22386 -31.0935 -20.28 80.8107 10.9295 76.9853 26.3311 TIMING: 47135000 CPU: 39559.1, 0.00857267/step Wall: 39559.1, 0.00857267/step, 6.82242 hours remaining, 3875.371094 MB of memory 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 1846.1634 10322.2130 6868.8514 92.6979 -67592.7814 -798.4365 0.0000 0.0000 21906.6084 -27354.6838 309.6212 -49261.2922 -27191.4473 310.0253 -645.3266 -625.1806 310347.3459 17.5259 18.3516 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47135000 PRESSURE: 47135500 -36.5784 -354.432 -26.4374 -354.432 -445.333 -78.3341 -26.4374 -78.3341 -156.253 GPRESSURE: 47135500 13.3063 -491.255 4.66422 -153.717 -552.362 -102.756 -105.307 37.2372 -27.3789 PRESSAVG: 47135500 29.6956 48.6633 29.7689 48.6633 -30.6026 11.7112 29.7689 11.7112 -11.2634 GPRESSAVG: 47135500 30.5977 48.907 30.7605 48.7203 -30.6031 11.2095 29.5955 10.2769 -10.8901 TIMING: 47135500 CPU: 39563.3, 0.00842377/step Wall: 39563.3, 0.00842377/step, 6.70275 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47135500 1852.1188 10358.9497 6860.0696 74.2014 -67899.4123 -458.5643 0.0000 0.0000 21898.0892 -27314.5478 309.5008 -49212.6370 -27142.9846 310.8809 -212.7213 -188.8115 311570.5262 -4.0568 -3.6318 LDB: ============= START OF LOAD BALANCING ============== 39568.7 LDB: ============== END OF LOAD BALANCING =============== 39568.7 LDB: =============== DONE WITH MIGRATION ================ 39568.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39569 LDB: Largest compute 89 load 0.044259 is 14.7% of average load 0.300340 LDB: Average compute 0.010251 is 3.4% of average load 0.300340 LDB: TIME 39569 LOAD: AVG 0.30034 MAX 0.325439 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39569 LOAD: AVG 0.30034 MAX 0.325439 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39569 LOAD: AVG 0.30034 MAX 0.3164 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39569 LDB: =============== DONE WITH MIGRATION ================ 39569 Info: useSync: 1 useProxySync: 0 PRESSURE: 47136000 566.169 202.794 21.4122 202.794 -608.193 -298.628 21.4122 -298.628 -487.935 GPRESSURE: 47136000 474.9 92.529 29.7301 181.846 -509.13 -354.466 60.8986 -219.815 -477.191 PRESSAVG: 47136000 21.8607 -26.392 12.1341 -26.392 -12.5521 -22.5737 12.1341 -22.5737 13.6801 GPRESSAVG: 47136000 23.7767 -26.5891 13.0575 -25.381 -13.0407 -24.4508 11.2899 -19.8781 15.6188 TIMING: 47136000 CPU: 39567.6, 0.00844773/step Wall: 39567.6, 0.00844773/step, 6.72064 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47136000 1862.0484 10334.1783 6800.6209 78.3492 -67967.9304 -608.5930 0.0000 0.0000 22136.6715 -27364.6552 312.8728 -49501.3267 -27177.8836 310.1839 -176.6531 -170.4737 311097.2246 7.6629 8.7850 PRESSURE: 47136500 -749.017 -38.7193 -235.785 -38.7193 -531.635 -233.335 -235.785 -233.335 -319.636 GPRESSURE: 47136500 -905.393 -14.8586 -92.3714 85.7896 -406.27 -192.687 -136.512 91.1398 -228.362 PRESSAVG: 47136500 35.2597 -8.06644 95.2723 -8.06644 -53.5742 -13.6679 95.2723 -13.6679 -4.86996 GPRESSAVG: 47136500 37.0704 -7.8036 95.624 -9.14379 -54.8372 -14.1213 94.4769 -14.0771 -5.46685 TIMING: 47136500 CPU: 39571.8, 0.00846017/step Wall: 39571.8, 0.00846017/step, 6.72936 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47136500 1870.7566 10241.4435 6849.2148 85.1898 -67765.7070 -720.1333 0.0000 0.0000 21940.8094 -27498.4260 310.1046 -49439.2355 -27327.1990 310.0784 -533.4294 -513.3416 311565.5954 -7.7282 -7.7446 PRESSURE: 47137000 -109.007 106.528 -216.637 106.528 -4.38018 -166.969 -216.637 -166.969 72.0099 GPRESSURE: 47137000 1.08575 -84.7453 -40.4441 205.796 54.8495 -105.602 -283.197 -407.956 31.8637 PRESSAVG: 47137000 13.3976 -16.3262 35.429 -16.3262 -37.341 28.8777 35.429 28.8777 -14.4551 GPRESSAVG: 47137000 13.6135 -16.2065 35.7854 -15.6563 -38.1132 28.9544 33.429 28.702 -13.2364 TIMING: 47137000 CPU: 39576, 0.00842269/step Wall: 39576, 0.00842269/step, 6.69838 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47137000 1907.6148 10377.4819 6914.4706 74.8272 -67629.1713 -831.8736 0.0000 0.0000 21984.6881 -27201.9622 310.7247 -49186.6504 -27031.1393 309.9116 -13.7926 29.2663 311532.0782 -12.7995 -12.5787 PRESSURE: 47137500 -135.34 159.959 -243.386 159.959 66.6764 171.255 -243.386 171.255 28.8512 GPRESSURE: 47137500 -96.7368 132.392 -256.051 -1.25832 -59.2276 213.111 -117.683 120.406 129.893 PRESSAVG: 47137500 45.2018 47.0006 -42.0788 47.0006 -49.6354 8.23661 -42.0788 8.23661 -21.3497 GPRESSAVG: 47137500 42.7589 44.2463 -42.503 48.0862 -50.4943 6.69205 -41.9319 9.20897 -22.6069 TIMING: 47137500 CPU: 39580.2, 0.00846287/step Wall: 39580.2, 0.00846287/step, 6.72916 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47137500 1875.7801 10396.1944 6811.8135 90.1574 -68004.2022 -607.7414 0.0000 0.0000 21897.9193 -27540.0789 309.4984 -49437.9982 -27365.8346 310.3522 -13.2708 -8.6905 309220.8437 -8.5944 -10.1141 LDB: ============= START OF LOAD BALANCING ============== 39582.2 LDB: ============== END OF LOAD BALANCING =============== 39582.2 LDB: =============== DONE WITH MIGRATION ================ 39582.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39582.5 LDB: Largest compute 87 load 0.042449 is 14.1% of average load 0.301405 LDB: Average compute 0.010267 is 3.4% of average load 0.301405 LDB: TIME 39582.6 LOAD: AVG 0.301405 MAX 0.326887 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39582.6 LOAD: AVG 0.301405 MAX 0.326887 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39582.6 LOAD: AVG 0.301405 MAX 0.317834 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39582.6 LDB: =============== DONE WITH MIGRATION ================ 39582.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47138000 350.667 338.71 -65.3706 338.71 376.783 129.521 -65.3706 129.521 106.388 GPRESSURE: 47138000 302.663 303.121 -92.891 600.554 403.935 35.3861 99.2475 125.179 174.221 PRESSAVG: 47138000 9.36485 40.6013 42.6666 40.6013 -37.5399 6.29796 42.6666 6.29796 -32.3973 GPRESSAVG: 47138000 9.10556 44.8609 42.261 40.2721 -36.9821 7.06737 46.3953 5.26442 -31.0399 TIMING: 47138000 CPU: 39584.5, 0.00846851/step Wall: 39584.5, 0.00846851/step, 6.73247 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47138000 1816.4716 10258.8693 6888.3694 93.7910 -67850.0890 -628.3767 0.0000 0.0000 21879.4059 -27541.5584 309.2367 -49420.9643 -27365.5486 309.2614 277.9457 293.6065 310598.9318 -20.1908 -19.6388 PRESSURE: 47138500 -34.0673 138.341 -263.418 138.341 -176.886 3.6049 -263.418 3.6049 291.165 GPRESSURE: 47138500 81.8865 101.813 -295.863 151.111 -302.677 -262.216 -177.247 -73.8751 366.648 PRESSAVG: 47138500 46.2935 24.5395 23.1654 24.5395 -55.1904 -16.5403 23.1654 -16.5403 12.6639 GPRESSAVG: 47138500 46.6187 24.6799 22.1085 25.4206 -54.209 -16.829 22.9472 -18.6275 12.8439 TIMING: 47138500 CPU: 39588.7, 0.00850352/step Wall: 39588.7, 0.00850352/step, 6.75911 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47138500 1822.5194 10307.4310 6842.2807 84.2904 -67843.0449 -339.2422 0.0000 0.0000 21917.1503 -27208.6152 309.7702 -49125.7655 -27033.9006 309.8135 26.7372 48.6191 310086.0360 1.2557 1.7512 PRESSURE: 47139000 -178.746 162.897 266.17 162.897 291.991 -199.07 266.17 -199.07 -170.994 GPRESSURE: 47139000 -152.67 163.933 362.342 196.525 373.26 -152.35 218.822 -321.705 -161.619 PRESSAVG: 47139000 -50.3722 21.3019 40.2193 21.3019 -17.042 72.1393 40.2193 72.1393 10.8973 GPRESSAVG: 47139000 -49.3271 21.2451 39.3523 20.792 -13.9918 70.5469 41.1527 75.5105 12.3722 TIMING: 47139000 CPU: 39593, 0.00853029/step Wall: 39593, 0.00853029/step, 6.77921 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47139000 1862.6941 10256.2948 6784.5661 70.5902 -67777.9678 -598.3049 0.0000 0.0000 21837.6345 -27564.4930 308.6463 -49402.1275 -27405.8552 309.4120 -19.2496 19.6569 309647.4468 -18.8389 -16.9822 LDB: ============= START OF LOAD BALANCING ============== 39595.8 LDB: ============== END OF LOAD BALANCING =============== 39595.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 39595.8 LDB: ============= START OF LOAD BALANCING ============== 39596.2 LDB: Largest compute 130 load 0.043313 is 14.3% of average load 0.302514 LDB: Average compute 0.010294 is 3.4% of average load 0.302514 LDB: TIME 39596.2 LOAD: AVG 0.302514 MAX 0.327345 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39596.2 LOAD: AVG 0.302514 MAX 0.327345 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39596.2 LOAD: AVG 0.302514 MAX 0.319071 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39596.2 LDB: =============== DONE WITH MIGRATION ================ 39596.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47139500 246.395 238.806 63.0081 238.806 426.522 -150.731 63.0081 -150.731 95.2524 GPRESSURE: 47139500 393.501 115.9 167.551 247.857 372.109 -76.9916 -82.2406 -101.532 94.841 PRESSAVG: 47139500 6.90887 36.0101 0.32193 36.0101 -14.7512 -119.406 0.32193 -119.406 -0.487949 GPRESSAVG: 47139500 7.05726 35.0003 1.62291 37.1892 -15.5479 -117.219 -1.19054 -118.105 -0.720054 TIMING: 47139500 CPU: 39597.2, 0.00848735/step Wall: 39597.2, 0.00848735/step, 6.74391 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47139500 1835.3559 10265.0894 6844.6263 82.6139 -67977.7454 -436.1489 0.0000 0.0000 21745.4479 -27640.7609 307.3434 -49386.2088 -27476.4887 308.5731 256.0565 286.8169 310934.0537 -2.7768 -3.0702 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 377.433 300.684 77.4062 300.684 333.974 -72.6003 77.4062 -72.6003 797.263 GPRESSURE: 47140000 268.275 183.094 99.4066 133.78 432.344 2.3157 141.416 14.994 908.078 PRESSAVG: 47140000 -1.52384 70.419 31.6267 70.419 1.96228 -48.1327 31.6267 -48.1327 28.8418 GPRESSAVG: 47140000 -1.41846 70.7013 31.7077 72.5647 -0.0620565 -48.8324 30.2145 -50.3186 30.9134 TIMING: 47140000 CPU: 39601.5, 0.00846353/step Wall: 39601.5, 0.00846353/step, 6.7238 hours remaining, 3875.371094 MB of memory 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 1863.1698 10384.9519 6852.1896 86.2264 -67926.8581 -525.2680 0.0000 0.0000 21866.1269 -27399.4613 309.0490 -49265.5882 -27232.1706 309.1977 502.8900 536.2323 309996.8333 9.7601 9.8110 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47140000 PRESSURE: 47140500 90.1113 66.0965 -278.058 66.0965 -145.325 306.206 -278.058 306.206 136.26 GPRESSURE: 47140500 68.7274 98.1004 -100.927 40.6473 94.6351 304.281 -279.96 369.82 5.27042 PRESSAVG: 47140500 -47.3282 -43.905 0.805525 -43.905 53.0001 -1.96492 0.805525 -1.96492 11.0136 GPRESSAVG: 47140500 -47.2995 -43.6287 0.37276 -42.6634 52.1175 -1.27157 1.56923 -1.24956 11.2844 TIMING: 47140500 CPU: 39605.7, 0.00849795/step Wall: 39605.7, 0.00849795/step, 6.74997 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47140500 1917.9991 10219.9515 6853.7368 74.1764 -68108.3427 -530.8510 0.0000 0.0000 21863.6034 -27709.7266 309.0133 -49573.3299 -27537.7243 309.5660 27.0154 56.2110 309648.5160 5.5619 5.3675 LDB: ============= START OF LOAD BALANCING ============== 39609.4 LDB: ============== END OF LOAD BALANCING =============== 39609.4 LDB: =============== DONE WITH MIGRATION ================ 39609.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39609.7 LDB: Largest compute 89 load 0.044831 is 14.9% of average load 0.301294 LDB: Average compute 0.010290 is 3.4% of average load 0.301294 LDB: TIME 39609.7 LOAD: AVG 0.301294 MAX 0.33075 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39609.7 LOAD: AVG 0.301294 MAX 0.33075 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39609.7 LOAD: AVG 0.301294 MAX 0.317198 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39609.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 39609.7 PRESSURE: 47141000 227.998 407.98 49.0713 407.98 111.403 53.723 49.0713 53.723 285.016 GPRESSURE: 47141000 392.827 58.4274 37.8353 312.621 193.808 138.21 132.866 -35.6439 50.8283 PRESSAVG: 47141000 58.0211 -12.2492 -24.1025 -12.2492 -19.6597 -29.5492 -24.1025 -29.5492 2.61522 GPRESSAVG: 47141000 57.7796 -13.6403 -24.8299 -12.8006 -19.8581 -28.6667 -24.5486 -29.9327 2.11572 TIMING: 47141000 CPU: 39609.9, 0.00846517/step Wall: 39609.9, 0.00846517/step, 6.72276 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47141000 1886.3219 10443.7956 6868.6697 78.4958 -67964.3181 -446.0777 0.0000 0.0000 21640.5759 -27492.5368 305.8611 -49133.1127 -27325.5030 309.4565 208.1393 212.4876 310629.4082 13.6589 13.3457 PRESSURE: 47141500 -245.86 187.086 -309.06 187.086 -403.909 87.6966 -309.06 87.6966 22.627 GPRESSURE: 47141500 -336.706 176.636 -415.252 317 -294.016 205.436 -219.364 81.7014 44.8786 PRESSAVG: 47141500 45.842 -21.4145 48.1066 -21.4145 -60.1793 -8.6482 48.1066 -8.6482 -29.5528 GPRESSAVG: 47141500 43.832 -21.852 46.9837 -20.5032 -58.8569 -8.45959 48.9746 -8.06413 -30.9315 TIMING: 47141500 CPU: 39614.1, 0.00840315/step Wall: 39614.1, 0.00840315/step, 6.67234 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47141500 1949.1671 10328.7771 6837.8520 83.1360 -68320.6646 -461.4264 0.0000 0.0000 22251.9153 -27331.2436 314.5016 -49583.1589 -27154.3964 310.2163 -209.0473 -195.2812 308870.7048 -14.6300 -15.3188 PRESSURE: 47142000 -195.065 -239.963 135.869 -239.963 -79.5451 -344.402 135.869 -344.402 -31.2977 GPRESSURE: 47142000 -219.092 -155.598 77.5151 -178.784 -156.852 -479.448 217.751 -274.534 91.2306 PRESSAVG: 47142000 80.0924 42.999 31.9371 42.999 -88.4738 34.8236 31.9371 34.8236 24.3709 GPRESSAVG: 47142000 78.9488 45.6867 32.7797 44.4069 -88.0559 34.8336 29.9107 33.1691 23.9979 TIMING: 47142000 CPU: 39618.4, 0.00851875/step Wall: 39618.4, 0.00851875/step, 6.76294 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47142000 1867.4516 10442.3301 6834.2347 81.9792 -67640.2433 -827.3597 0.0000 0.0000 21830.4503 -27411.1571 308.5448 -49241.6074 -27241.1952 310.0759 -101.9694 -94.9047 310708.9828 5.3298 4.9636 LDB: ============= START OF LOAD BALANCING ============== 39622.9 LDB: ============== END OF LOAD BALANCING =============== 39622.9 LDB: =============== DONE WITH MIGRATION ================ 39622.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39623.2 LDB: Largest compute 1150 load 0.041461 is 13.8% of average load 0.300819 LDB: Average compute 0.010271 is 3.4% of average load 0.300819 LDB: TIME 39623.3 LOAD: AVG 0.300819 MAX 0.322225 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39623.3 LOAD: AVG 0.300819 MAX 0.322225 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39623.3 LOAD: AVG 0.300819 MAX 0.317362 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39623.3 LDB: =============== DONE WITH MIGRATION ================ 39623.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47142500 329.358 143.679 -11.32 143.679 95.7732 -66.1486 -11.32 -66.1486 568.875 GPRESSURE: 47142500 497.41 201.18 -52.1166 23.3763 151.415 -59.1406 -235.199 46.3291 426.697 PRESSAVG: 47142500 94.7761 43.7686 42.9436 43.7686 -120.315 13.0537 42.9436 13.0537 14.5315 GPRESSAVG: 47142500 94.9763 42.047 42.0707 43.4711 -119.983 12.7969 41.7052 13.0377 15.0178 TIMING: 47142500 CPU: 39622.6, 0.00847102/step Wall: 39622.6, 0.00847102/step, 6.72387 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47142500 1882.4038 10402.2733 6835.2505 82.0208 -67789.4410 -604.4942 0.0000 0.0000 21808.8435 -27383.1432 308.2394 -49191.9867 -27210.8559 310.5868 331.3355 358.5074 309392.1073 -3.6691 -3.3295 PRESSURE: 47143000 -538.352 133.828 -216.778 133.828 -566.155 -304.547 -216.778 -304.547 160.366 GPRESSURE: 47143000 -513.384 29.7731 -115.703 101.318 -504.649 -135.452 -222.559 -143.872 115.202 PRESSAVG: 47143000 92.7736 32.083 -55.9752 32.083 -54.3807 1.13638 -55.9752 1.13638 -7.28682 GPRESSAVG: 47143000 94.6855 29.8462 -57.2652 30.2188 -55.6118 1.2748 -55.8322 0.500084 -8.52888 TIMING: 47143000 CPU: 39626.9, 0.00842533/step Wall: 39626.9, 0.00842533/step, 6.68644 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47143000 1842.7645 10374.0485 6840.6590 75.8886 -67846.3484 -615.4624 0.0000 0.0000 21947.8923 -27380.5578 310.2047 -49328.4501 -27196.6571 310.0652 -314.7137 -300.9436 310904.2799 10.3687 10.1816 PRESSURE: 47143500 -477.632 150.125 178.736 150.125 -747.406 -147.875 178.736 -147.875 -523.93 GPRESSURE: 47143500 -446.033 226.327 242.86 195.12 -634.777 -140.054 -97.8978 -187.44 -575.627 PRESSAVG: 47143500 84.6209 -6.83872 39.7183 -6.83872 -27.7105 -41.1166 39.7183 -41.1166 -3.13532 GPRESSAVG: 47143500 83.9432 -5.1478 39.3889 -5.23118 -27.4608 -43.2009 41.0662 -37.8393 -3.78266 TIMING: 47143500 CPU: 39631.1, 0.00849466/step Wall: 39631.1, 0.00849465/step, 6.74027 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47143500 1897.9482 10298.0049 6862.4120 93.3130 -67747.1767 -686.6342 0.0000 0.0000 21986.0089 -27296.1238 310.7434 -49282.1328 -27130.5985 310.3834 -582.9893 -552.1457 310710.5388 17.9250 17.5666 LDB: ============= START OF LOAD BALANCING ============== 39636.5 LDB: ============== END OF LOAD BALANCING =============== 39636.5 LDB: =============== DONE WITH MIGRATION ================ 39636.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39636.8 LDB: Largest compute 89 load 0.042410 is 14.1% of average load 0.300800 LDB: Average compute 0.010242 is 3.4% of average load 0.300800 LDB: TIME 39636.8 LOAD: AVG 0.3008 MAX 0.328526 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39636.8 LOAD: AVG 0.3008 MAX 0.328526 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39636.8 LOAD: AVG 0.3008 MAX 0.317307 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39636.8 LDB: =============== DONE WITH MIGRATION ================ 39636.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47144000 -465.329 227.544 -199.219 227.544 -519.66 -137.684 -199.219 -137.684 -219.254 GPRESSURE: 47144000 -349.219 234.859 -292.264 52.3217 -549.913 3.93663 -149.164 -209.494 -210.033 PRESSAVG: 47144000 39.4005 -1.56014 -6.52506 -1.56014 -89.3355 13.3065 -6.52506 13.3065 -9.59885 GPRESSAVG: 47144000 40.452 -4.20353 -5.79228 -2.69836 -88.7395 13.0107 -6.1466 10.0931 -8.56994 TIMING: 47144000 CPU: 39635.4, 0.00853328/step Wall: 39635.4, 0.00853328/step, 6.76974 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47144000 1876.5216 10510.7355 6855.4278 68.3551 -67641.6915 -698.2948 0.0000 0.0000 22110.7065 -26918.2398 312.5058 -49028.9463 -26749.5723 311.0293 -401.4142 -369.7216 311327.8460 -19.8446 -18.9525 PRESSURE: 47144500 340.665 59.4958 149.329 59.4958 469.473 -211.601 149.329 -211.601 -371.666 GPRESSURE: 47144500 261.117 100.037 198.526 117.766 505.938 -321.374 -16.2778 -120.944 -290.008 PRESSAVG: 47144500 38.7544 -1.61603 25.2904 -1.61603 -75.971 20.0071 25.2904 20.0071 -28.1605 GPRESSAVG: 47144500 40.1623 1.33269 25.6432 -2.14715 -76.1388 21.4948 23.1112 19.4604 -29.3929 TIMING: 47144500 CPU: 39639.6, 0.00849364/step Wall: 39639.6, 0.00849364/step, 6.73711 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47144500 1874.9177 10344.5106 6918.5731 79.0633 -67701.0510 -710.7899 0.0000 0.0000 21913.2645 -27281.5117 309.7152 -49194.7762 -27109.4202 311.0522 146.1574 159.0158 311867.5745 -21.7924 -21.7898 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 310.875 78.9695 -178.104 78.9695 40.8923 62.6818 -178.104 62.6818 -55.8198 GPRESSURE: 47145000 305.346 -13.1185 -108.337 -121.026 -37.9549 -62.0194 -165.65 -130.629 118.82 PRESSAVG: 47145000 7.15274 17.8931 1.93178 17.8931 -64.5474 28.6862 1.93178 28.6862 -22.7435 GPRESSAVG: 47145000 6.31144 18.807 0.705792 18.0806 -64.7383 30.7859 2.18167 28.3809 -24.3952 TIMING: 47145000 CPU: 39643.9, 0.00849951/step Wall: 39643.9, 0.00849951/step, 6.74059 hours remaining, 3875.371094 MB of memory 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 1883.2086 10263.7493 6872.0081 91.3476 -67684.6795 -623.4427 0.0000 0.0000 21897.0557 -27300.7528 309.4862 -49197.8085 -27137.0272 309.5565 98.6490 128.7368 311850.6939 -26.7127 -27.6074 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47145000 PRESSURE: 47145500 -201.606 -190.603 426.414 -190.603 548.004 -334.35 426.414 -334.35 -35.2032 GPRESSURE: 47145500 -159.309 -272.932 571.807 -144.252 525.079 -244.703 561.067 -109.583 -19.3465 PRESSAVG: 47145500 61.0318 -53.2066 20.2348 -53.2066 -27.5702 -4.0908 20.2348 -4.0908 17.8369 GPRESSAVG: 47145500 61.7987 -53.2631 19.8155 -53.9236 -27.9687 -4.48024 17.8843 -3.4357 16.527 TIMING: 47145500 CPU: 39648.1, 0.00846093/step Wall: 39648.1, 0.00846093/step, 6.70881 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47145500 1831.2566 10323.1412 6917.5296 70.4846 -67698.7480 -720.0338 0.0000 0.0000 21942.3088 -27334.0612 310.1257 -49276.3700 -27175.8570 309.0082 103.7314 115.4746 310882.3685 17.0995 16.7857 LDB: ============= START OF LOAD BALANCING ============== 39650.1 LDB: ============== END OF LOAD BALANCING =============== 39650.1 LDB: =============== DONE WITH MIGRATION ================ 39650.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39650.4 LDB: Largest compute 145 load 0.041856 is 13.9% of average load 0.301282 LDB: Average compute 0.010252 is 3.4% of average load 0.301282 LDB: TIME 39650.4 LOAD: AVG 0.301282 MAX 0.326145 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39650.4 LOAD: AVG 0.301282 MAX 0.326145 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39650.4 LOAD: AVG 0.301282 MAX 0.317523 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39650.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 39650.4 PRESSURE: 47146000 -765.731 103.373 235.046 103.373 -266.736 -169.804 235.046 -169.804 -463.588 GPRESSURE: 47146000 -759.705 179.126 260.495 126.188 -229.55 -104.044 198.745 -110.138 -531.898 PRESSAVG: 47146000 -20.1383 -41.8616 22.2472 -41.8616 9.84183 -50.2858 22.2472 -50.2858 17.3893 GPRESSAVG: 47146000 -20.5791 -39.2244 23.4189 -40.282 10.0931 -48.3652 21.7037 -50.8575 18.3043 TIMING: 47146000 CPU: 39652.4, 0.0085641/step Wall: 39652.4, 0.0085641/step, 6.78943 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47146000 1878.2004 10375.2368 6890.9583 89.6246 -67589.9360 -631.0724 0.0000 0.0000 22025.3955 -26961.5927 311.3001 -48986.9882 -26790.4853 310.1545 -498.6851 -507.0511 312020.5322 2.3643 2.6061 PRESSURE: 47146500 -226.246 -144.411 -141.998 -144.411 385.814 47.4807 -141.998 47.4807 311.939 GPRESSURE: 47146500 -81.8179 -337.688 -320.528 -109.65 445.043 -129.438 -78.2451 275.529 213.5 PRESSAVG: 47146500 -27.0115 -24.2291 -7.20183 -24.2291 -21.2372 -16.7153 -7.20183 -16.7153 -8.77809 GPRESSAVG: 47146500 -25.395 -25.1826 -10.3496 -22.087 -22.7195 -15.7925 -4.86048 -17.9552 -8.71796 TIMING: 47146500 CPU: 39656.6, 0.00850638/step Wall: 39656.6, 0.00850638/step, 6.74249 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47146500 1851.2951 10342.8148 6878.7606 87.6445 -67877.3840 -456.4138 0.0000 0.0000 21947.2894 -27225.9935 310.1961 -49173.2829 -27048.3873 311.2162 157.1689 192.2415 312402.7851 -19.0090 -18.9442 PRESSURE: 47147000 500.54 -241.467 126.182 -241.467 127.367 -189.879 126.182 -189.879 -422.942 GPRESSURE: 47147000 549.491 -305.053 -47.7128 -424.891 -30.1585 -240.599 -54.582 -106.616 -367.992 PRESSAVG: 47147000 -34.988 22.3855 -33.8123 22.3855 1.66369 -111.563 -33.8123 -111.563 -18.2999 GPRESSAVG: 47147000 -36.0471 21.824 -34.3021 21.7589 2.27547 -112.231 -34.5292 -112.823 -18.7163 TIMING: 47147000 CPU: 39660.9, 0.00857217/step Wall: 39660.9, 0.00857217/step, 6.79345 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47147000 1811.6167 10374.9004 6794.4101 83.1086 -67866.5771 -471.4040 0.0000 0.0000 21917.0581 -27356.8872 309.7689 -49273.9454 -27187.3601 308.9000 68.3216 50.4466 311861.4121 -17.2081 -17.4960 LDB: ============= START OF LOAD BALANCING ============== 39663.7 LDB: ============== END OF LOAD BALANCING =============== 39663.7 LDB: =============== DONE WITH MIGRATION ================ 39663.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39664.1 LDB: Largest compute 1150 load 0.042381 is 14.2% of average load 0.299220 LDB: Average compute 0.010207 is 3.4% of average load 0.299220 LDB: TIME 39664.1 LOAD: AVG 0.29922 MAX 0.32079 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39664.1 LOAD: AVG 0.29922 MAX 0.32079 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39664.1 LOAD: AVG 0.29922 MAX 0.315303 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39664.1 LDB: =============== DONE WITH MIGRATION ================ 39664.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47147500 -490.718 327.565 375.601 327.565 293.304 -41.5644 375.601 -41.5644 -28.1386 GPRESSURE: 47147500 -333.174 289.578 239.239 339.223 112.766 37.6861 175.993 68.5706 16.3221 PRESSAVG: 47147500 -37.3315 81.6354 43.6157 81.6354 -7.94994 -72.2698 43.6157 -72.2698 -16.7374 GPRESSAVG: 47147500 -36.7023 81.7926 42.1772 80.5528 -8.23438 -70.4009 44.099 -69.3829 -15.4554 TIMING: 47147500 CPU: 39665.2, 0.00854226/step Wall: 39665.2, 0.00854225/step, 6.76855 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47147500 1844.3650 10274.9281 6808.2680 92.4301 -67501.2851 -658.4172 0.0000 0.0000 21964.3462 -27175.3649 310.4372 -49139.7111 -27010.6200 309.3715 -75.1842 -68.0287 310925.9341 -20.6729 -20.1307 PRESSURE: 47148000 -347.523 -426.447 33.5941 -426.447 -8.19257 -5.16609 33.5941 -5.16609 -194.265 GPRESSURE: 47148000 -192.416 -193.579 87.1805 -219.942 -94.6683 81.2482 -110.04 -234.957 -255.166 PRESSAVG: 47148000 63.9985 34.6452 55.0458 34.6452 -33.6672 -17.9219 55.0458 -17.9219 -13.0636 GPRESSAVG: 47148000 64.6796 35.0476 56.6134 36.4979 -33.3735 -15.5537 55.3373 -20.0547 -14.3161 TIMING: 47148000 CPU: 39669.5, 0.00855292/step Wall: 39669.5, 0.00855293/step, 6.77582 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47148000 1857.9133 10294.5798 6814.0023 86.3127 -67932.1397 -424.1874 0.0000 0.0000 21802.7563 -27500.7628 308.1534 -49303.5191 -27334.4475 310.4071 -183.3268 -180.7501 311058.2262 5.7559 5.6633 PRESSURE: 47148500 -482.228 56.9169 -197.092 56.9169 196.614 23.8495 -197.092 23.8495 -550.485 GPRESSURE: 47148500 -391.119 117.793 -143.168 -42.6978 219.615 -0.533055 -42.214 -28.9762 -609.988 PRESSAVG: 47148500 41.8378 52.115 22.2165 52.115 -24.9888 23.3977 22.2165 23.3977 17.2248 GPRESSAVG: 47148500 42.888 52.9071 21.5355 50.6506 -27.3362 22.7521 22.8455 25.423 15.4024 TIMING: 47148500 CPU: 39673.7, 0.00856966/step Wall: 39673.7, 0.00856966/step, 6.78788 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47148500 1849.8176 10351.5989 6809.2412 77.0531 -67452.6600 -921.1331 0.0000 0.0000 21889.7312 -27396.3510 309.3826 -49286.0823 -27225.0254 309.7697 -278.6997 -260.4976 311228.5358 11.3580 10.3181 LDB: ============= START OF LOAD BALANCING ============== 39677.4 LDB: ============== END OF LOAD BALANCING =============== 39677.4 LDB: =============== DONE WITH MIGRATION ================ 39677.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39677.8 LDB: Largest compute 145 load 0.044617 is 14.8% of average load 0.300910 LDB: Average compute 0.010255 is 3.4% of average load 0.300910 LDB: TIME 39677.8 LOAD: AVG 0.30091 MAX 0.323349 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39677.8 LOAD: AVG 0.30091 MAX 0.323349 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39677.8 LOAD: AVG 0.30091 MAX 0.317296 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39677.8 LDB: =============== DONE WITH MIGRATION ================ 39677.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47149000 145.207 33.8327 191.495 33.8327 -43.7355 -557.283 191.495 -557.283 -237.177 GPRESSURE: 47149000 2.23121 131.544 170.723 -84.7273 -88.0368 -489.873 86.9602 -619.117 -67.2481 PRESSAVG: 47149000 77.3911 53.7899 -41.8685 53.7899 -54.3271 -12.4848 -41.8685 -12.4848 -34.932 GPRESSAVG: 47149000 77.5229 53.4123 -41.9589 55.784 -54.5048 -11.8324 -40.9913 -12.973 -33.6084 TIMING: 47149000 CPU: 39678, 0.00853107/step Wall: 39678, 0.00853107/step, 6.75614 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47149000 1910.3937 10285.5799 6788.1913 78.6221 -67728.3062 -726.8763 0.0000 0.0000 21868.5860 -27523.8094 309.0838 -49392.3954 -27357.5477 309.7831 -45.2351 -51.0179 310246.1417 -3.9560 -3.5301 PRESSURE: 47149500 -172.539 117.955 -73.7881 117.955 -380.407 98.8604 -73.7881 98.8604 -149.198 GPRESSURE: 47149500 -148.994 144.467 -55.2286 -56.9296 -283.609 -15.5653 150.497 299.976 -189.583 PRESSAVG: 47149500 41.3778 -11.4296 25.0637 -11.4296 -38.8437 16.6079 25.0637 16.6079 -38.1186 GPRESSAVG: 47149500 42.4172 -13.8306 27.1635 -9.57829 -38.7956 15.2467 25.0113 16.5112 -37.5333 TIMING: 47149500 CPU: 39682.2, 0.00845735/step Wall: 39682.2, 0.00845735/step, 6.69658 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47149500 1850.2372 10331.7893 6801.0084 76.5142 -67547.9269 -762.3816 0.0000 0.0000 21875.5196 -27375.2397 309.1818 -49250.7593 -27205.6574 309.8296 -234.0481 -207.3953 310946.5914 -11.8615 -11.3039 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 -454.805 -547.688 22.7062 -547.688 -145.714 -1.47919 22.7062 -1.47919 -216.198 GPRESSURE: 47150000 -428.145 -554.718 2.45375 -137.455 -137.379 44.7164 113.396 -97.3592 -158.327 PRESSAVG: 47150000 10.8061 -14.0405 18.6783 -14.0405 -9.30154 5.24307 18.6783 5.24307 18.7106 GPRESSAVG: 47150000 11.6447 -9.83961 18.4045 -12.0685 -10.0258 3.92837 17.3073 4.04425 20.5789 TIMING: 47150000 CPU: 39686.5, 0.00850889/step Wall: 39686.5, 0.00850889/step, 6.7362 hours remaining, 3875.371094 MB of memory 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 1868.4196 10320.8348 6831.5667 93.9810 -67665.7623 -711.5034 0.0000 0.0000 21874.8290 -27387.6346 309.1720 -49262.4636 -27218.5215 310.1119 -272.2391 -241.2834 311933.8113 6.7384 7.3993 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47150000 LDB: ============= START OF LOAD BALANCING ============== 39691 LDB: ============== END OF LOAD BALANCING =============== 39691 LDB: =============== DONE WITH MIGRATION ================ 39691 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39691.3 LDB: Largest compute 89 load 0.043632 is 14.5% of average load 0.300916 LDB: Average compute 0.010275 is 3.4% of average load 0.300916 LDB: TIME 39691.3 LOAD: AVG 0.300916 MAX 0.323062 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39691.3 LOAD: AVG 0.300916 MAX 0.323062 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39691.3 LOAD: AVG 0.300916 MAX 0.317034 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39691.3 LDB: =============== DONE WITH MIGRATION ================ 39691.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47150500 -520.112 356.467 -81.5244 356.467 -26.7623 196.976 -81.5244 196.976 -375.434 GPRESSURE: 47150500 -464.558 238.708 104.983 270.84 24.2407 230.504 -203.045 272.081 -388.259 PRESSAVG: 47150500 27.3631 2.64888 -20.8877 2.64888 22.8843 50.5063 -20.8877 50.5063 13.1593 GPRESSAVG: 47150500 25.7711 1.3323 -21.3276 1.98699 22.4668 50.6318 -20.4756 50.3088 13.8836 TIMING: 47150500 CPU: 39690.7, 0.00846174/step Wall: 39690.7, 0.00846174/step, 6.6977 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47150500 1896.5348 10290.5037 6867.8059 84.9725 -67643.6102 -775.3112 0.0000 0.0000 22054.4221 -27224.6823 311.7103 -49279.1044 -27051.8672 310.4128 -307.4362 -276.1922 311116.9314 21.1356 20.7072 PRESSURE: 47151000 -429.111 149.561 9.10806 149.561 51.1331 -50.8479 9.10806 -50.8479 -104.465 GPRESSURE: 47151000 -327.668 24.6327 -48.1512 59.9973 -9.70625 -13.3607 169.874 50.6718 -91.3494 PRESSAVG: 47151000 21.9326 41.0059 66.8052 41.0059 14.9352 -19.4183 66.8052 -19.4183 -6.63396 GPRESSAVG: 47151000 21.73 40.6413 64.9288 43.8056 13.0148 -20.7477 66.8869 -17.9421 -8.37236 TIMING: 47151000 CPU: 39694.9, 0.00841806/step Wall: 39694.9, 0.00841806/step, 6.66196 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47151000 1895.5791 10406.7135 6937.5182 84.8233 -67811.7840 -491.3452 0.0000 0.0000 21965.6137 -27012.8813 310.4551 -48978.4950 -26836.8050 311.7965 -160.8142 -142.9079 311417.5118 10.0780 8.7908 PRESSURE: 47151500 -39.6604 -66.1467 -100.309 -66.1467 391.097 31.6515 -100.309 31.6515 400.256 GPRESSURE: 47151500 74.5581 -29.7205 177.173 71.1167 380.308 102.539 -61.8172 73.3721 307.379 PRESSAVG: 47151500 32.4984 36.8095 46.9067 36.8095 -12.0729 -72.033 46.9067 -72.033 -10.6869 GPRESSAVG: 47151500 32.3223 36.0971 47.3364 34.9849 -12.3379 -70.0283 46.1348 -71.8972 -10.273 TIMING: 47151500 CPU: 39699.1, 0.00838678/step Wall: 39699.1, 0.00838678/step, 6.63604 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47151500 1837.2899 10301.3380 6856.7544 83.5476 -67627.1477 -595.4504 0.0000 0.0000 22043.3170 -27100.3513 311.5534 -49143.6683 -26933.1056 311.8985 250.5642 254.0818 311847.2250 3.2462 3.2371 LDB: ============= START OF LOAD BALANCING ============== 39704.5 LDB: ============== END OF LOAD BALANCING =============== 39704.5 LDB: =============== DONE WITH MIGRATION ================ 39704.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39704.8 LDB: Largest compute 1194 load 0.042789 is 14.2% of average load 0.301638 LDB: Average compute 0.010227 is 3.4% of average load 0.301638 LDB: TIME 39704.8 LOAD: AVG 0.301638 MAX 0.327861 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39704.8 LOAD: AVG 0.301638 MAX 0.327861 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39704.8 LOAD: AVG 0.301638 MAX 0.317938 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39704.8 LDB: =============== DONE WITH MIGRATION ================ 39704.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47152000 -263.553 24.7748 -56.2746 24.7748 -459.096 -112.672 -56.2746 -112.672 -366.555 GPRESSURE: 47152000 -357.052 45.6422 -148.308 10.0236 -340.959 76.4917 -67.7528 -171.477 -301.814 PRESSAVG: 47152000 40.197 72.9898 71.8215 72.9898 -47.7817 -18.2723 71.8215 -18.2723 7.91933 GPRESSAVG: 47152000 39.4562 73.7503 69.8453 70.2379 -47.0601 -16.7188 68.1369 -20.4811 6.68768 TIMING: 47152000 CPU: 39703.4, 0.00847145/step Wall: 39703.4, 0.00847145/step, 6.70186 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47152000 1839.4859 10268.6776 6857.4800 85.5705 -67523.3669 -912.5911 0.0000 0.0000 21928.0320 -27456.7119 309.9240 -49384.7440 -27289.2483 310.6891 -363.0683 -333.2751 312139.7680 0.1116 -0.3054 PRESSURE: 47152500 -23.2397 222.672 453.547 222.672 38.9487 0.349586 453.547 0.349586 -222.303 GPRESSURE: 47152500 -113.412 122.498 450.879 177.361 156.979 -9.12889 343.079 -76.3787 -186.767 PRESSAVG: 47152500 8.46696 -10.3512 26.5603 -10.3512 10.1642 3.39245 26.5603 3.39245 -15.548 GPRESSAVG: 47152500 7.69288 -9.65291 25.7391 -9.33211 12.6304 3.71079 26.6793 4.674 -13.8707 TIMING: 47152500 CPU: 39707.6, 0.00845515/step Wall: 39707.6, 0.00845515/step, 6.68779 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47152500 1870.0580 10374.8883 6794.6660 88.1479 -67819.3150 -782.5697 0.0000 0.0000 22053.6118 -27420.5126 311.6989 -49474.1244 -27252.9104 308.9776 -68.8647 -47.7334 310192.3686 1.0277 2.1508 PRESSURE: 47153000 257.037 -24.215 134.049 -24.215 -78.8852 295.369 134.049 295.369 -88.2741 GPRESSURE: 47153000 80.164 105.108 165.337 -66.0752 115.022 401.465 -97.5966 311.75 -139.332 PRESSAVG: 47153000 92.9326 51.3865 32.8086 51.3865 -78.8766 -13.7677 32.8086 -13.7677 3.39469 GPRESSAVG: 47153000 91.665 50.3771 32.9094 51.5612 -77.838 -14.508 32.8089 -13.053 2.51947 TIMING: 47153000 CPU: 39711.8, 0.00848992/step Wall: 39711.8, 0.00848992/step, 6.71411 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47153000 1886.5485 10304.1803 6840.6966 87.4391 -67941.1213 -746.3632 0.0000 0.0000 21956.9847 -27611.6352 310.3332 -49568.6200 -27425.2991 309.0026 29.9592 18.6181 309951.2097 5.8169 5.4488 PRESSURE: 47153500 -92.7169 555.274 309.616 555.274 15.0392 112.948 309.616 112.948 487.569 GPRESSURE: 47153500 -158.572 551.415 233.589 382.272 99.5846 264.545 175.91 -174.478 573.209 PRESSAVG: 47153500 5.96449 50.22 55.1576 50.22 30.7277 -51.7916 55.1576 -51.7916 1.54925 GPRESSAVG: 47153500 5.65477 50.4125 55.6981 49.769 28.816 -48.5577 53.9252 -53.3871 2.47679 TIMING: 47153500 CPU: 39716.1, 0.00847625/step Wall: 39716.1, 0.00847625/step, 6.70212 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47153500 1883.7237 10330.0369 6871.5771 81.6974 -67821.1853 -623.6592 0.0000 0.0000 22091.1649 -27186.6445 312.2296 -49277.8094 -27010.0694 310.6462 136.6305 171.4074 310465.4919 12.7472 12.3158 LDB: ============= START OF LOAD BALANCING ============== 39718 LDB: ============== END OF LOAD BALANCING =============== 39718 LDB: =============== DONE WITH MIGRATION ================ 39718.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39718.4 LDB: Largest compute 1282 load 0.042714 is 14.2% of average load 0.301311 LDB: Average compute 0.010268 is 3.4% of average load 0.301311 LDB: TIME 39718.4 LOAD: AVG 0.301311 MAX 0.329452 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39718.4 LOAD: AVG 0.301311 MAX 0.329452 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39718.4 LOAD: AVG 0.301311 MAX 0.317822 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39718.4 LDB: =============== DONE WITH MIGRATION ================ 39718.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47154000 1257.61 -66.5791 262.884 -66.5791 378.706 197.552 262.884 197.552 617.469 GPRESSURE: 47154000 1149.43 -174.085 410.85 -305.135 479.922 140.993 194.991 78.8211 650.332 PRESSAVG: 47154000 52.3739 5.47558 -47.88 5.47558 -4.30612 20.5699 -47.88 20.5699 -34.7738 GPRESSAVG: 47154000 51.3549 6.29969 -48.0225 3.41608 -4.12742 22.3443 -46.9137 20.1612 -34.4656 TIMING: 47154000 CPU: 39720.3, 0.00845936/step Wall: 39720.3, 0.00845936/step, 6.68759 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47154000 1885.9855 10407.1505 6873.6170 89.4027 -67846.0197 -675.7924 0.0000 0.0000 21922.1012 -27343.5553 309.8401 -49265.6565 -27180.6879 311.2866 751.2621 759.8962 309563.4398 4.4313 4.2540 PRESSURE: 47154500 -304.196 418.609 419.721 418.609 -71.7022 -299.19 419.721 -299.19 123.951 GPRESSURE: 47154500 -219.488 302.485 394.917 320.074 -63.8202 -243.995 439.607 -198.815 58.7475 PRESSAVG: 47154500 32.3759 28.4991 5.29551 28.4991 -2.03132 -52.4455 5.29551 -52.4455 -22.9656 GPRESSAVG: 47154500 33.4699 28.5884 5.43747 27.9995 -4.67974 -52.5167 6.41861 -51.592 -23.2328 TIMING: 47154500 CPU: 39724.5, 0.00843179/step Wall: 39724.5, 0.00843179/step, 6.66463 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47154500 1862.6144 10476.2118 6903.2187 87.5095 -67614.9688 -709.6635 0.0000 0.0000 22047.9819 -26947.0958 311.6193 -48995.0778 -26771.8086 311.1185 -83.9821 -74.8534 310197.3519 2.4597 1.8524 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 -314.861 206.797 -55.3322 206.797 296.31 -140.242 -55.3322 -140.242 -412.336 GPRESSURE: 47155000 -246.195 140.242 157.097 194.597 210.256 -112.206 -167.521 -171.519 -389.053 PRESSAVG: 47155000 -0.695072 31.6169 -28.4346 31.6169 96.2812 -4.24037 -28.4346 -4.24037 -7.78534 GPRESSAVG: 47155000 -1.38523 32.7323 -28.6138 33.7552 95.4585 -4.6777 -27.513 -1.95655 -7.21024 TIMING: 47155000 CPU: 39728.8, 0.00853123/step Wall: 39728.8, 0.00853123/step, 6.74204 hours remaining, 3875.371094 MB of memory 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 1907.4391 10436.6464 6864.1886 81.7095 -67967.8860 -536.5758 0.0000 0.0000 21947.3210 -27267.1573 310.1966 -49214.4782 -27096.2494 311.6220 -143.6292 -141.6642 310761.0916 29.2669 28.9543 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47155000 LDB: ============= START OF LOAD BALANCING ============== 39731.6 LDB: ============== END OF LOAD BALANCING =============== 39731.6 LDB: =============== DONE WITH MIGRATION ================ 39731.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39732 LDB: Largest compute 145 load 0.041996 is 14.0% of average load 0.299997 LDB: Average compute 0.010228 is 3.4% of average load 0.299997 LDB: TIME 39732 LOAD: AVG 0.299997 MAX 0.325076 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39732 LOAD: AVG 0.299997 MAX 0.325076 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39732 LOAD: AVG 0.299997 MAX 0.316373 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39732 LDB: =============== DONE WITH MIGRATION ================ 39732 Info: useSync: 1 useProxySync: 0 PRESSURE: 47155500 119.163 -199.436 -533.633 -199.436 169.126 -77.7992 -533.633 -77.7992 -171.808 GPRESSURE: 47155500 185.943 -209.418 -461.982 9.78013 104.845 18.0627 -483.939 -37.7418 -88.6193 PRESSAVG: 47155500 -13.2281 -19.689 103.332 -19.689 37.3643 23.9454 103.332 23.9454 -1.2685 GPRESSAVG: 47155500 -12.5779 -17.2037 105.09 -20.6661 39.0893 21.0688 103.823 24.8023 0.0206843 TIMING: 47155500 CPU: 39733.1, 0.00854923/step Wall: 39733.1, 0.00854923/step, 6.75508 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47155500 1893.9397 10341.9035 6825.6408 81.6772 -68150.7941 -533.4276 0.0000 0.0000 22212.4427 -27328.6178 313.9437 -49541.0605 -27149.4769 311.2638 38.8272 67.3897 309737.9002 7.6226 8.8440 PRESSURE: 47156000 -196.324 279.191 91.0223 279.191 -30.7745 -134.401 91.0223 -134.401 -296.086 GPRESSURE: 47156000 -99.9322 312.101 -41.4871 248.692 -105.863 -237.285 290.115 -245.355 -227.623 PRESSAVG: 47156000 -26.0417 94.0042 -0.741464 94.0042 87.7305 52.8352 -0.741464 52.8352 -20.6165 GPRESSAVG: 47156000 -26.1401 92.7797 -1.14508 91.4138 88.8381 52.49 0.0986589 54.25 -19.3847 TIMING: 47156000 CPU: 39737.3, 0.0084888/step Wall: 39737.3, 0.00848881/step, 6.70616 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47156000 1871.8696 10270.5394 6790.9391 80.7456 -67783.9480 -587.4119 0.0000 0.0000 21917.6960 -27439.5702 309.7779 -49357.2662 -27267.8029 309.6432 -174.3947 -144.4727 311160.1482 13.6907 14.4378 PRESSURE: 47156500 92.562 197.532 49.184 197.532 -414.887 55.7224 49.184 55.7224 -470.844 GPRESSURE: 47156500 66.5483 116.967 123.062 280.767 -277.27 44.1431 79.6369 184.29 -526.407 PRESSAVG: 47156500 -30.9676 62.554 -51.746 62.554 27.0139 -3.95851 -51.746 -3.95851 4.32985 GPRESSAVG: 47156500 -30.7312 58.2232 -51.2092 63.0699 27.7461 -4.2379 -53.2607 -4.56018 3.2884 TIMING: 47156500 CPU: 39741.6, 0.00850193/step Wall: 39741.6, 0.00850193/step, 6.71534 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47156500 1827.6244 10269.2391 6816.1975 89.0455 -67739.6412 -651.7228 0.0000 0.0000 21726.8526 -27662.4049 307.0806 -49389.2575 -27491.0562 308.7581 -264.3894 -245.7098 310580.1145 0.1254 0.1011 LDB: ============= START OF LOAD BALANCING ============== 39745.2 LDB: ============== END OF LOAD BALANCING =============== 39745.2 LDB: =============== DONE WITH MIGRATION ================ 39745.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39745.5 LDB: Largest compute 2970 load 0.043336 is 14.4% of average load 0.300291 LDB: Average compute 0.010257 is 3.4% of average load 0.300291 LDB: TIME 39745.5 LOAD: AVG 0.300291 MAX 0.32399 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39745.5 LOAD: AVG 0.300291 MAX 0.32399 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39745.5 LOAD: AVG 0.300291 MAX 0.316293 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39745.5 LDB: =============== DONE WITH MIGRATION ================ 39745.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47157000 785.275 -155.881 314.346 -155.881 292.633 -136.723 314.346 -136.723 98.9705 GPRESSURE: 47157000 815.332 -71.9 345.313 -272.619 342.723 -25.6366 164.561 -91.8561 118.967 PRESSAVG: 47157000 -14.2902 17.2576 -13.3082 17.2576 1.26885 24.2644 -13.3082 24.2644 5.48538 GPRESSAVG: 47157000 -11.7898 17.659 -13.3384 15.5314 -0.969313 24.6405 -13.8604 25.4378 3.12094 TIMING: 47157000 CPU: 39745.8, 0.0084764/step Wall: 39745.8, 0.0084764/step, 6.694 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47157000 1914.4901 10373.3113 6873.3158 67.5765 -68024.1456 -491.0915 0.0000 0.0000 22133.1978 -27153.3456 312.8237 -49286.5434 -26993.8529 308.8702 392.2931 425.6743 309852.6726 -2.5120 -3.2127 PRESSURE: 47157500 -89.9035 241.068 -274.143 241.068 -155.595 16.4 -274.143 16.4 -29.4753 GPRESSURE: 47157500 -74.0799 66.3218 -280.124 239.94 -157.369 145.305 -85.7229 -45.1447 -45.4541 PRESSAVG: 47157500 -51.1058 16.8887 -48.8353 16.8887 2.6699 35.3531 -48.8353 35.3531 -17.1076 GPRESSAVG: 47157500 -51.1457 15.7639 -48.7343 17.6811 3.30737 35.6455 -47.5013 33.2461 -15.8067 TIMING: 47157500 CPU: 39750, 0.00848693/step Wall: 39750, 0.00848693/step, 6.70114 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47157500 1791.0552 10440.1111 6839.7192 94.8254 -67296.2485 -765.8963 0.0000 0.0000 22139.8411 -26756.5926 312.9176 -48896.4337 -26582.2897 312.3135 -91.6578 -92.3011 311588.8239 -21.8478 -21.2150 PRESSURE: 47158000 -331.118 -187.498 -51.2372 -187.498 3.66134 192.881 -51.2372 192.881 -114.613 GPRESSURE: 47158000 -217.434 -195.91 -47.8295 -15.6797 -102.19 190.975 183.683 217.847 -75.3369 PRESSAVG: 47158000 -32.1961 2.13297 -42.7782 2.13297 5.73927 13.9055 -42.7782 13.9055 -14.421 GPRESSAVG: 47158000 -31.0828 -0.301496 -44.3981 1.72643 4.24436 14.4299 -42.6845 10.7908 -12.943 TIMING: 47158000 CPU: 39754.3, 0.0084813/step Wall: 39754.3, 0.0084813/step, 6.69552 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47158000 1901.8351 10296.2667 6838.1841 74.9391 -67632.8814 -556.8942 0.0000 0.0000 21945.3344 -27133.2162 310.1685 -49078.5506 -26963.3190 311.8014 -147.3566 -131.6535 311587.9117 -13.6259 -13.2605 LDB: ============= START OF LOAD BALANCING ============== 39758.8 LDB: ============== END OF LOAD BALANCING =============== 39758.8 LDB: =============== DONE WITH MIGRATION ================ 39758.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39759.1 LDB: Largest compute 1378 load 0.043834 is 14.6% of average load 0.300811 LDB: Average compute 0.010202 is 3.4% of average load 0.300811 LDB: TIME 39759.1 LOAD: AVG 0.300811 MAX 0.335639 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39759.1 LOAD: AVG 0.300811 MAX 0.335639 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39759.1 LOAD: AVG 0.300811 MAX 0.317271 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39759.1 LDB: =============== DONE WITH MIGRATION ================ 39759.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47158500 -35.7884 -4.81857 -28.8955 -4.81857 252.19 398.719 -28.8955 398.719 -64.1827 GPRESSURE: 47158500 -101.384 -150.721 -112.961 147.99 227.257 430.322 -205.338 407.036 37.6522 PRESSAVG: 47158500 8.86114 7.18906 -6.10022 7.18906 -30.0283 -53.7422 -6.10022 -53.7422 5.87439 GPRESSAVG: 47158500 10.0991 8.48006 -4.74192 5.48389 -31.4785 -54.328 -7.62982 -53.9281 4.41007 TIMING: 47158500 CPU: 39758.5, 0.00850399/step Wall: 39758.5, 0.00850399/step, 6.71225 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47158500 1854.2797 10333.0714 6833.3673 79.3308 -67457.3421 -625.1979 0.0000 0.0000 21911.1864 -27071.3044 309.6859 -48982.4908 -26888.1305 311.2695 50.7398 54.5084 312308.2441 -5.0976 -5.6564 PRESSURE: 47159000 -29.8459 158.488 46.848 158.488 -5.88427 -39.6182 46.848 -39.6182 363.043 GPRESSURE: 47159000 -13.1986 54.6941 -57.028 -40.7101 62.1352 -72.1577 24.4821 -2.42528 240.411 PRESSAVG: 47159000 14.1366 72.1213 -67.695 72.1213 -16.7995 -52.6702 -67.695 -52.6702 2.66012 GPRESSAVG: 47159000 13.9785 72.7741 -70.2592 73.9292 -15.4501 -50.7763 -66.7353 -53.4226 1.66317 TIMING: 47159000 CPU: 39762.8, 0.0084498/step Wall: 39762.8, 0.0084498/step, 6.6683 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47159000 1898.8341 10302.7757 6854.8421 97.8854 -67981.6578 -433.4621 0.0000 0.0000 21874.1065 -27386.6761 309.1618 -49260.7826 -27216.1736 310.0322 109.1042 96.4492 310694.1501 -0.0009 0.0639 PRESSURE: 47159500 175.775 -183.397 -245.018 -183.397 -197.344 26.4195 -245.018 26.4195 -105.448 GPRESSURE: 47159500 59.6162 -153.203 -252.609 -147.758 -105.664 -18.0809 -493.618 -43.5564 29.4144 PRESSAVG: 47159500 -4.11365 28.5931 -58.783 28.5931 1.60042 -93.8892 -58.783 -93.8892 -7.60784 GPRESSAVG: 47159500 -4.00792 29.2536 -57.9105 27.7424 1.2871 -94.8208 -58.1262 -93.4368 -7.13527 TIMING: 47159500 CPU: 39767, 0.00845659/step Wall: 39767, 0.00845659/step, 6.67248 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47159500 1893.0560 10463.1627 6782.1738 87.7509 -67494.9510 -888.5378 0.0000 0.0000 22060.0776 -27097.2678 311.7903 -49157.3454 -26923.5024 309.9396 -42.3392 -5.5444 311180.5487 -3.3737 -3.2854 LDB: ============= START OF LOAD BALANCING ============== 39772.3 LDB: ============== END OF LOAD BALANCING =============== 39772.3 LDB: =============== DONE WITH MIGRATION ================ 39772.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39772.7 LDB: Largest compute 89 load 0.043612 is 14.5% of average load 0.299960 LDB: Average compute 0.010223 is 3.4% of average load 0.299960 LDB: TIME 39772.7 LOAD: AVG 0.29996 MAX 0.326679 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39772.7 LOAD: AVG 0.29996 MAX 0.326679 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39772.7 LOAD: AVG 0.29996 MAX 0.316117 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39772.7 LDB: =============== DONE WITH MIGRATION ================ 39772.7 Info: useSync: 1 useProxySync: 0 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 -310.07 -201.246 -455.111 -201.246 -672.563 -256.944 -455.111 -256.944 -173.234 GPRESSURE: 47160000 -328.888 -107.192 -445.743 17.4538 -497.627 -345.23 -562.141 -250.351 -311.809 PRESSAVG: 47160000 8.17438 -12.0533 26.6147 -12.0533 -53.5491 -84.9385 26.6147 -84.9385 11.8606 GPRESSAVG: 47160000 8.09883 -11.6053 26.06 -10.3559 -50.7195 -84.1944 25.9861 -85.9604 11.423 TIMING: 47160000 CPU: 39771.2, 0.0084743/step Wall: 39771.2, 0.0084743/step, 6.68528 hours remaining, 3875.371094 MB of memory 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 1928.6590 10359.0371 6898.6497 98.6026 -67608.5702 -781.1889 0.0000 0.0000 22069.5490 -27035.2618 311.9241 -49104.8108 -26863.0732 310.6783 -385.2890 -379.4411 311448.8423 -11.1714 -10.3992 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47160000 PRESSURE: 47160500 -334.094 -429.627 147.317 -429.627 -229.232 -47.9097 147.317 -47.9097 -58.3865 GPRESSURE: 47160500 -273.985 -367.964 2.957 -346.558 -266.822 -2.67263 245.365 -95.4884 -65.7432 PRESSAVG: 47160500 -24.8167 -24.1848 -75.8072 -24.1848 -6.91582 -22.5788 -75.8072 -22.5788 -21.3474 GPRESSAVG: 47160500 -25.7759 -22.7683 -76.1596 -22.1527 -8.43805 -24.026 -77.6753 -19.8531 -19.6132 TIMING: 47160500 CPU: 39775.5, 0.00847857/step Wall: 39775.5, 0.00847857/step, 6.68747 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47160500 1859.1502 10392.0543 6789.3806 90.7735 -67689.3926 -686.0659 0.0000 0.0000 21973.6258 -27270.4740 310.5684 -49244.0998 -27100.7533 311.8596 -207.2375 -202.1835 312013.9287 -17.6933 -17.9424 PRESSURE: 47161000 247.756 -87.2482 251.36 -87.2482 93.4098 3.73359 251.36 3.73359 -0.0818043 GPRESSURE: 47161000 199.559 2.37867 340.809 15.9412 193.386 36.5944 236.375 -25.8785 65.8602 PRESSAVG: 47161000 47.7864 -7.59845 -25.7226 -7.59845 -104.807 -25.8289 -25.7226 -25.8289 5.72219 GPRESSAVG: 47161000 47.7234 -8.1183 -26.4061 -9.24767 -106.049 -24.0866 -25.4442 -27.1866 4.98712 TIMING: 47161000 CPU: 39779.7, 0.00843632/step Wall: 39779.7, 0.00843632/step, 6.65298 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47161000 1900.5552 10293.9223 6882.9206 90.5868 -67873.1416 -388.5188 0.0000 0.0000 21816.0720 -27277.6034 308.3416 -49093.6754 -27098.6107 310.7013 113.6947 152.9350 311136.3608 -17.0995 -17.7796 PRESSURE: 47161500 442.033 -532.322 -285.831 -532.322 434.093 -37.2466 -285.831 -37.2466 179.259 GPRESSURE: 47161500 438 -507.804 -261.72 -351.323 494.6 33.3763 -223.369 -70.1024 262.527 PRESSAVG: 47161500 29.9656 -53.7671 42.7141 -53.7671 -31.1299 -83.9614 42.7141 -83.9614 -0.113146 GPRESSAVG: 47161500 29.7671 -53.5784 42.9837 -52.7739 -30.4046 -86.1885 41.3885 -83.117 1.93079 TIMING: 47161500 CPU: 39783.9, 0.00843424/step Wall: 39783.9, 0.00843424/step, 6.65016 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47161500 1877.4514 10212.3316 6854.0152 81.0626 -67915.6119 -376.8529 0.0000 0.0000 22089.9734 -27177.6306 312.2128 -49267.6040 -26997.2784 310.0118 351.7947 398.3756 310760.5732 -0.4258 0.4311 LDB: ============= START OF LOAD BALANCING ============== 39785.9 LDB: ============== END OF LOAD BALANCING =============== 39785.9 LDB: =============== DONE WITH MIGRATION ================ 39785.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39786.2 LDB: Largest compute 87 load 0.043182 is 14.4% of average load 0.299906 LDB: Average compute 0.010242 is 3.4% of average load 0.299906 LDB: TIME 39786.2 LOAD: AVG 0.299906 MAX 0.326887 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39786.2 LOAD: AVG 0.299906 MAX 0.326887 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39786.2 LOAD: AVG 0.299906 MAX 0.31627 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39786.2 LDB: =============== DONE WITH MIGRATION ================ 39786.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47162000 109.858 -190.968 -209.451 -190.968 235.058 23.6145 -209.451 23.6145 -41.5613 GPRESSURE: 47162000 302.527 -146.988 -235.668 -66.7851 267.797 12.4308 -120.279 -128.357 -153.712 PRESSAVG: 47162000 83.4447 -84.8323 -90.5408 -84.8323 -83.2506 45.7509 -90.5408 45.7509 -17.9114 GPRESSAVG: 47162000 83.4956 -81.202 -89.9216 -83.3584 -81.7286 44.7422 -89.7502 45.1543 -18.1644 TIMING: 47162000 CPU: 39788.1, 0.00846692/step Wall: 39788.1, 0.00846692/step, 6.67476 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47162000 1878.9292 10322.2340 6802.0256 83.9617 -67697.6651 -579.7501 0.0000 0.0000 22011.4367 -27178.8279 311.1028 -49190.2647 -27007.3607 309.9306 101.1184 138.8707 312676.9736 -5.9058 -5.4658 PRESSURE: 47162500 -57.1247 -425.588 -190.507 -425.588 339.677 260.991 -190.507 260.991 263.165 GPRESSURE: 47162500 -92.2216 -642.417 -279.047 -476.74 302.131 262.351 -359.729 269.148 332.449 PRESSAVG: 47162500 -0.193021 -48.4488 21.9175 -48.4488 19.8943 -21.722 21.9175 -21.722 -16.9842 GPRESSAVG: 47162500 -0.117903 -51.8542 20.8526 -50.3612 19.5963 -21.4794 20.6253 -23.0615 -17.2804 TIMING: 47162500 CPU: 39792.3, 0.00841087/step Wall: 39792.3, 0.00841087/step, 6.6294 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47162500 1888.1717 10221.1836 6832.8705 82.0936 -67629.2990 -519.2547 0.0000 0.0000 21991.8718 -27132.3624 310.8263 -49124.2342 -26962.8315 310.1339 181.9060 180.7862 311494.5632 0.9057 0.7327 PRESSURE: 47163000 -405.669 112.781 105.823 112.781 301.746 -324.219 105.823 -324.219 368.563 GPRESSURE: 47163000 -369.246 156.877 91.0592 69.634 432.464 -335.688 153.433 -325.111 325.298 PRESSAVG: 47163000 -4.43909 -47.5853 -47.3899 -47.5853 -9.89777 14.9839 -47.3899 14.9839 -2.74775 GPRESSAVG: 47163000 -5.98392 -47.4488 -46.8207 -46.2953 -10.9961 15.0631 -46.7473 17.4807 -1.06881 TIMING: 47163000 CPU: 39796.6, 0.00846051/step Wall: 39796.6, 0.00846051/step, 6.66736 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47163000 1846.1715 10333.4316 6798.5494 75.9251 -67696.0915 -523.9142 0.0000 0.0000 21917.1826 -27248.7456 309.7706 -49165.9282 -27080.2865 310.0728 88.2134 129.5055 311424.9370 -5.6949 -6.0163 LDB: ============= START OF LOAD BALANCING ============== 39799.4 LDB: ============== END OF LOAD BALANCING =============== 39799.4 LDB: =============== DONE WITH MIGRATION ================ 39799.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39799.7 LDB: Largest compute 2970 load 0.045965 is 15.4% of average load 0.298303 LDB: Average compute 0.010200 is 3.4% of average load 0.298303 LDB: TIME 39799.7 LOAD: AVG 0.298303 MAX 0.324264 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39799.7 LOAD: AVG 0.298303 MAX 0.324264 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39799.7 LOAD: AVG 0.298303 MAX 0.314526 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39799.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 39799.7 PRESSURE: 47163500 591.255 85.5959 560.804 85.5959 390.332 420.065 560.804 420.065 416.331 GPRESSURE: 47163500 473.971 161.79 552.29 65.9105 412.066 437.055 561.784 302.457 564.817 PRESSAVG: 47163500 -29.0868 -2.06146 -82.1689 -2.06146 13.6466 -20.1354 -82.1689 -20.1354 -5.79657 GPRESSAVG: 47163500 -28.7104 -2.89715 -83.1135 -3.01054 13.6256 -19.1017 -82.041 -20.2493 -7.27523 TIMING: 47163500 CPU: 39800.8, 0.00848456/step Wall: 39800.8, 0.00848457/step, 6.68513 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47163500 1884.3280 10440.9517 6881.3455 93.3688 -67911.8566 -383.0787 0.0000 0.0000 21851.2205 -27143.7207 308.8383 -48994.9413 -26975.4907 310.9868 465.9725 483.6180 310829.6822 -7.0789 -7.4534 PRESSURE: 47164000 696.94 307.205 208.538 307.205 261.784 459.711 208.538 459.711 116.029 GPRESSURE: 47164000 530.99 482.763 310.902 195.503 436.38 340.705 120.559 505.501 142.537 PRESSAVG: 47164000 28.1681 -33.063 27.5866 -33.063 -28.4478 4.00338 27.5866 4.00338 30.9685 GPRESSAVG: 47164000 29.6198 -29.4737 28.1805 -34.1078 -28.3121 3.16827 27.5555 4.75993 32.8133 TIMING: 47164000 CPU: 39805, 0.00847571/step Wall: 39805, 0.00847571/step, 6.67698 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47164000 1876.4191 10457.9165 6856.8290 86.2510 -67994.4074 -340.6229 0.0000 0.0000 21655.6533 -27401.9614 306.0742 -49057.6147 -27230.3587 310.2078 358.2510 369.9690 310897.7280 10.2296 11.3737 PRESSURE: 47164500 508.765 327.362 -214.373 327.362 200.093 607.162 -214.373 607.162 39.5482 GPRESSURE: 47164500 424.684 333.243 -361.496 492.717 223.321 607.884 -84.0764 545.256 216.486 PRESSAVG: 47164500 -11.9354 -7.44659 -68.3506 -7.44659 6.51996 -5.13015 -68.3506 -5.13015 8.88462 GPRESSAVG: 47164500 -13.302 -7.23323 -66.911 -6.9367 8.0743 -6.25831 -67.282 -6.01994 10.9144 TIMING: 47164500 CPU: 39809.3, 0.0084807/step Wall: 39809.3, 0.0084807/step, 6.67973 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47164500 1874.0877 10232.2129 6785.1768 99.8776 -67826.8753 -426.8540 0.0000 0.0000 21765.4933 -27496.8810 307.6267 -49262.3743 -27335.3568 310.0493 249.4687 288.1636 310122.1451 1.1564 1.8956 LDB: ============= START OF LOAD BALANCING ============== 39813 LDB: ============== END OF LOAD BALANCING =============== 39813 LDB: =============== DONE WITH MIGRATION ================ 39813 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39813.3 LDB: Largest compute 2970 load 0.043962 is 14.6% of average load 0.301348 LDB: Average compute 0.010255 is 3.4% of average load 0.301348 LDB: TIME 39813.3 LOAD: AVG 0.301348 MAX 0.328483 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39813.3 LOAD: AVG 0.301348 MAX 0.328483 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39813.3 LOAD: AVG 0.301348 MAX 0.317683 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39813.3 LDB: =============== DONE WITH MIGRATION ================ 39813.3 Info: useSync: 1 useProxySync: 0 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 -147.639 -110.921 287.93 -110.921 483.093 -117.939 287.93 -117.939 -825.268 GPRESSURE: 47165000 -57.4472 -27.1539 219.293 -131.882 330.804 43.4301 260.229 33.369 -722.365 PRESSAVG: 47165000 38.7788 3.3932 -27.9779 3.3932 -10.1079 3.30253 -27.9779 3.30253 6.16531 GPRESSAVG: 47165000 39.9871 3.82174 -28.7367 3.52141 -11.551 3.8313 -29.2542 3.08162 4.85333 TIMING: 47165000 CPU: 39813.7, 0.00874149/step Wall: 39813.7, 0.00874149/step, 6.88392 hours remaining, 3875.371094 MB of memory 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 1916.1269 10408.8798 6846.0119 79.3537 -67806.3097 -739.3872 0.0000 0.0000 21903.6247 -27391.6999 309.5790 -49295.3246 -27228.3287 309.5525 -163.2712 -149.6693 310625.9351 11.6120 11.0965 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47165000 PRESSURE: 47165500 383.259 -50.6981 -282.317 -50.6981 -42.1206 -203.98 -282.317 -203.98 -363.724 GPRESSURE: 47165500 248.329 -108.643 -291.008 -183.645 53.5054 -215.071 -55.1704 -114.634 -306.86 PRESSAVG: 47165500 7.70865 19.2938 17.0303 19.2938 -58.6742 1.26716 17.0303 1.26716 24.9697 GPRESSAVG: 47165500 7.6626 18.852 17.4642 18.4994 -57.2213 -0.601824 18.7606 1.35728 25.433 TIMING: 47165500 CPU: 39817.9, 0.00849835/step Wall: 39817.9, 0.00849835/step, 6.69127 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47165500 1856.9172 10398.0765 6818.8676 98.7790 -67618.6363 -608.0263 0.0000 0.0000 21902.9828 -27151.0396 309.5699 -49054.0223 -26983.1950 309.5518 -7.5283 -1.6751 311567.3353 -8.6653 -8.0419 PRESSURE: 47166000 265.601 -94.9012 159.432 -94.9012 -288.002 168.971 159.432 168.971 -155.237 GPRESSURE: 47166000 208.913 -371.951 -82.0168 -26.1267 -307.504 89.784 225.032 245.334 -69.8186 PRESSAVG: 47166000 68.5538 5.6621 29.8502 5.6621 -46.4727 -0.624855 29.8502 -0.624855 -5.99563 GPRESSAVG: 47166000 68.3409 4.85576 30.4641 6.06138 -46.2809 -2.62775 29.8735 1.22764 -7.88793 TIMING: 47166000 CPU: 39822.1, 0.00839993/step Wall: 39822.1, 0.00839993/step, 6.61261 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47166000 1895.0797 10324.1723 6884.4652 86.6299 -67748.0476 -546.8874 0.0000 0.0000 21905.0782 -27199.5096 309.5995 -49104.5878 -27039.4848 309.9285 -59.2130 -56.1364 311680.4019 5.3618 4.7240 LDB: ============= START OF LOAD BALANCING ============== 39826.6 LDB: ============== END OF LOAD BALANCING =============== 39826.6 LDB: =============== DONE WITH MIGRATION ================ 39826.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39827 LDB: Largest compute 145 load 0.043583 is 14.6% of average load 0.298992 LDB: Average compute 0.010179 is 3.4% of average load 0.298992 LDB: TIME 39827 LOAD: AVG 0.298992 MAX 0.326483 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39827 LOAD: AVG 0.298992 MAX 0.326483 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39827 LOAD: AVG 0.298992 MAX 0.315324 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39827 LDB: =============== DONE WITH MIGRATION ================ 39827 Info: useSync: 1 useProxySync: 0 PRESSURE: 47166500 -118.241 531.83 723.638 531.83 -57.6595 244.585 723.638 244.585 520.481 GPRESSURE: 47166500 -99.1939 516.65 606.672 532.591 55.1588 311.586 602.038 -38.6681 475.866 PRESSAVG: 47166500 57.6804 31.6657 10.5059 31.6657 -85.5242 8.4551 10.5059 8.4551 5.80909 GPRESSAVG: 47166500 55.2414 32.1101 9.59358 30.1804 -86.1607 9.88846 10.5555 6.15858 7.05062 TIMING: 47166500 CPU: 39826.3, 0.00848187/step Wall: 39826.3, 0.00848187/step, 6.67594 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47166500 1890.7853 10314.8715 6842.3016 90.0733 -67693.8419 -519.0047 0.0000 0.0000 22034.9776 -27039.8373 311.4355 -49074.8149 -26866.4427 311.1414 114.8601 143.9435 312680.6570 -7.3449 -7.9562 PRESSURE: 47167000 298.467 -89.8867 -10.4641 -89.8867 -214.825 -7.22877 -10.4641 -7.22877 -540.488 GPRESSURE: 47167000 320.744 92.5433 110.129 -115.724 -102.823 -39.9103 -188.233 -65.0645 -633.922 PRESSAVG: 47167000 -1.68038 10.4364 35.747 10.4364 -48.7144 33.6775 35.747 33.6775 7.68559 GPRESSAVG: 47167000 -1.11968 10.9556 40.7048 13.3233 -46.7494 32.0379 34.0589 34.3124 6.00999 TIMING: 47167000 CPU: 39830.6, 0.00847182/step Wall: 39830.6, 0.00847182/step, 6.66685 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47167000 1886.7398 10156.1396 6803.1277 91.1879 -67861.2053 -522.9405 0.0000 0.0000 21931.1884 -27515.7625 309.9686 -49446.9509 -27334.3762 309.9956 -152.2819 -138.6670 312509.9796 -14.2364 -13.9530 PRESSURE: 47167500 15.9701 -7.16209 -212.758 -7.16209 -22.2288 -102.56 -212.758 -102.56 351.988 GPRESSURE: 47167500 51.8109 -14.6238 -378.496 -110.445 46.7202 -120.855 -290.695 -98.4733 302.192 PRESSAVG: 47167500 74.4728 -11.2194 -4.29641 -11.2194 -99.516 -12.176 -4.29641 -12.176 4.38685 GPRESSAVG: 47167500 76.1993 -8.24772 -4.32073 -13.1268 -99.4509 -13.1335 -4.73754 -12.1631 4.09351 TIMING: 47167500 CPU: 39834.8, 0.00839556/step Wall: 39834.8, 0.00839556/step, 6.60567 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47167500 1869.6007 10352.0482 6830.0273 84.3673 -67615.9918 -711.5115 0.0000 0.0000 21803.7056 -27387.7542 308.1668 -49191.4597 -27216.9677 309.6883 115.2430 133.5742 311490.1950 -6.8854 -6.3860 LDB: ============= START OF LOAD BALANCING ============== 39840.1 LDB: ============== END OF LOAD BALANCING =============== 39840.1 LDB: =============== DONE WITH MIGRATION ================ 39840.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39840.4 LDB: Largest compute 1414 load 0.043111 is 14.5% of average load 0.298260 LDB: Average compute 0.010200 is 3.4% of average load 0.298260 LDB: TIME 39840.4 LOAD: AVG 0.29826 MAX 0.320898 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39840.4 LOAD: AVG 0.29826 MAX 0.320898 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39840.5 LOAD: AVG 0.29826 MAX 0.313062 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39840.5 LDB: =============== DONE WITH MIGRATION ================ 39840.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47168000 -92.1412 -177.092 36.4959 -177.092 -652.806 327.633 36.4959 327.633 -674.449 GPRESSURE: 47168000 -288.943 -221.004 56.7759 -139.66 -591.047 419.1 -56.3056 205.46 -488.096 PRESSAVG: 47168000 75.1743 28.2456 25.5259 28.2456 -150.832 -50.5925 25.5259 -50.5925 -24.7174 GPRESSAVG: 47168000 74.746 28.6436 24.4878 28.6635 -152.891 -50.4511 24.996 -51.4022 -24.0178 TIMING: 47168000 CPU: 39839, 0.0084219/step Wall: 39839, 0.0084219/step, 6.62523 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47168000 1954.6692 10329.1327 6829.5270 95.0391 -67683.9489 -656.4177 0.0000 0.0000 21916.9233 -27215.0754 309.7670 -49131.9987 -27044.2390 309.9825 -473.1323 -456.0283 312529.7163 -33.4582 -34.0544 PRESSURE: 47168500 269.899 228.957 -384.241 228.957 -695.115 57.5357 -384.241 57.5357 339.364 GPRESSURE: 47168500 264.901 213.606 -457.619 186.404 -536.991 161.706 -398.265 -126.982 182.808 PRESSAVG: 47168500 46.5147 22.0738 13.0665 22.0738 -90.5041 12.9454 13.0665 12.9454 -25.0994 GPRESSAVG: 47168500 46.8607 22.3384 11.8887 22.4179 -89.8578 12.35 15.3179 13.2685 -23.3602 TIMING: 47168500 CPU: 39843.2, 0.00840539/step Wall: 39843.2, 0.00840539/step, 6.61107 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47168500 1827.2670 10365.6884 6892.8486 86.7125 -67440.9582 -736.6959 0.0000 0.0000 21901.7062 -27103.4313 309.5519 -49005.1375 -26930.9740 310.1301 -28.6173 -29.7607 311516.8706 -23.0296 -22.1191 PRESSURE: 47169000 211.486 -35.7633 75.5068 -35.7633 94.1091 -187.984 75.5068 -187.984 -685.804 GPRESSURE: 47169000 243.945 -373.076 132.569 -172.344 204.27 -78.1747 38.1213 -219.475 -737.159 PRESSAVG: 47169000 33.5499 10.5854 4.79605 10.5854 -45.5078 -38.9494 4.79605 -38.9494 -9.91827 GPRESSAVG: 47169000 35.0386 10.5682 5.49642 9.48462 -45.663 -37.356 5.55544 -40.9094 -10.2059 TIMING: 47169000 CPU: 39847.4, 0.00843858/step Wall: 39847.4, 0.00843858/step, 6.636 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47169000 1897.0683 10422.1907 6832.1369 86.0438 -67770.5742 -620.8700 0.0000 0.0000 21911.7745 -27242.2299 309.6942 -49154.0045 -27079.8053 311.3135 -126.7364 -96.3148 311919.9582 -7.2921 -6.9434 PRESSURE: 47169500 -72.929 178.382 -277.003 178.382 -112.762 -46.34 -277.003 -46.34 -153.424 GPRESSURE: 47169500 -278.582 348.651 -184.766 35.484 42.0421 -38.6822 -245.699 -211.268 -68.7901 PRESSAVG: 47169500 77.595 35.2218 7.99037 35.2218 -43.1604 -54.8936 7.99037 -54.8936 -13.2682 GPRESSAVG: 47169500 78.307 34.9877 7.86505 36.5659 -43.4725 -56.1648 9.99797 -54.3672 -14.7674 TIMING: 47169500 CPU: 39851.7, 0.00850923/step Wall: 39851.7, 0.00850923/step, 6.69038 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47169500 1850.5440 10456.3292 6855.6213 78.3636 -67757.7645 -610.6373 0.0000 0.0000 21918.7606 -27208.7831 309.7929 -49127.5437 -27041.8409 311.0945 -113.0381 -101.7766 311529.8052 7.0555 6.6890 LDB: ============= START OF LOAD BALANCING ============== 39853.6 LDB: ============== END OF LOAD BALANCING =============== 39853.6 LDB: =============== DONE WITH MIGRATION ================ 39853.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39854 LDB: Largest compute 145 load 0.042837 is 14.3% of average load 0.299731 LDB: Average compute 0.010232 is 3.4% of average load 0.299731 LDB: TIME 39854 LOAD: AVG 0.299731 MAX 0.323189 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39854 LOAD: AVG 0.299731 MAX 0.323189 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39854 LOAD: AVG 0.299731 MAX 0.316189 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39854 LDB: =============== DONE WITH MIGRATION ================ 39854 Info: useSync: 1 useProxySync: 0 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 108.974 173.656 -43.4806 173.656 -35.6226 -116.338 -43.4806 -116.338 -571.989 GPRESSURE: 47170000 125.487 183.177 39.4232 87.594 -29.1301 -235.365 -108.345 -11.7276 -555.987 PRESSAVG: 47170000 26.7095 54.6367 10.5058 54.6367 -14.7224 -40.6834 10.5058 -40.6834 -47.1123 GPRESSAVG: 47170000 23.8741 55.7846 11.308 53.0927 -13.1976 -39.2498 9.70169 -40.4458 -48.4263 TIMING: 47170000 CPU: 39855.9, 0.00847553/step Wall: 39855.9, 0.00847553/step, 6.66271 hours remaining, 3875.371094 MB of memory 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 1945.5348 10503.3437 6822.9055 89.7630 -67647.0717 -728.7712 0.0000 0.0000 21994.6961 -27019.5998 310.8662 -49014.2959 -26847.1305 311.8811 -166.2125 -153.2101 310301.0741 -11.7084 -12.5833 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47170000 PRESSURE: 47170500 443.499 -252.985 14.6721 -252.985 348.194 147.794 14.6721 147.794 -520.747 GPRESSURE: 47170500 499.045 -332.211 -27.2502 -207.078 188.929 117.906 167.776 84.958 -419.768 PRESSAVG: 47170500 52.0015 18.1354 13.8535 18.1354 -23.3301 -38.3102 13.8535 -38.3102 -15.3707 GPRESSAVG: 47170500 52.6005 16.6823 11.1859 18.884 -25.6141 -38.5704 15.4142 -37.6753 -15.5305 TIMING: 47170500 CPU: 39860.2, 0.00856378/step Wall: 39860.2, 0.00856378/step, 6.73089 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47170500 1877.2440 10466.4619 6814.7627 86.7520 -67659.7723 -659.8437 0.0000 0.0000 21951.7281 -27122.6672 310.2589 -49074.3953 -26953.3408 311.8132 90.3152 89.4019 309847.2123 4.4336 3.8187 PRESSURE: 47171000 -245.004 -147.965 74.9379 -147.965 398.45 -352.176 74.9379 -352.176 -276.084 GPRESSURE: 47171000 -187.048 -289.815 -20.6955 -137.36 439.094 -256.415 187.137 -142.824 -263.064 PRESSAVG: 47171000 -23.3588 37.068 39.8601 37.068 25.449 26.5424 39.8601 26.5424 7.64297 GPRESSAVG: 47171000 -22.0621 36.2385 42.0545 37.3095 24.5128 25.0133 41.1346 25.9118 6.31365 TIMING: 47171000 CPU: 39864.4, 0.00841107/step Wall: 39864.4, 0.00841107/step, 6.6097 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47171000 1871.5200 10251.6280 6885.4526 82.1126 -67521.7850 -786.2274 0.0000 0.0000 21931.3804 -27285.9186 309.9713 -49217.2991 -27109.4983 311.7679 -40.8792 -3.6726 310576.5475 3.2444 2.9214 LDB: ============= START OF LOAD BALANCING ============== 39867.2 LDB: ============== END OF LOAD BALANCING =============== 39867.2 LDB: =============== DONE WITH MIGRATION ================ 39867.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39867.5 LDB: Largest compute 1282 load 0.043782 is 14.5% of average load 0.301376 LDB: Average compute 0.010251 is 3.4% of average load 0.301376 LDB: TIME 39867.6 LOAD: AVG 0.301376 MAX 0.330087 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39867.6 LOAD: AVG 0.301376 MAX 0.330087 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39867.6 LOAD: AVG 0.301376 MAX 0.317793 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39867.6 LDB: =============== DONE WITH MIGRATION ================ 39867.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47171500 -283.462 381.927 40.3017 381.927 -317.322 132.667 40.3017 132.667 59.6944 GPRESSURE: 47171500 -261.037 420.2 -26.8077 217.425 -184.7 162.57 146.039 207.196 31.5723 PRESSAVG: 47171500 -0.68237 -16.689 26.0485 -16.689 20.103 -10.3731 26.0485 -10.3731 5.65728 GPRESSAVG: 47171500 -0.199321 -16.7273 26.6198 -17.332 19.3623 -9.85058 26.4595 -11.1903 6.68289 TIMING: 47171500 CPU: 39868.6, 0.00845179/step Wall: 39868.6, 0.00845179/step, 6.64052 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47171500 1908.8000 10441.4861 6851.8024 83.0173 -67879.2147 -593.1825 0.0000 0.0000 21850.7002 -27336.5911 308.8310 -49187.2913 -27174.5800 310.0776 -180.3633 -138.0548 310167.3959 8.3593 8.6153 PRESSURE: 47172000 231.477 -53.1033 -200.441 -53.1033 262.875 20.6993 -200.441 20.6993 431.097 GPRESSURE: 47172000 198.085 22.2407 -164.051 -28.6958 103.647 72.1595 -177.17 88.1718 574.495 PRESSAVG: 47172000 19.826 90.8459 24.5574 90.8459 -63.8235 17.7346 24.5574 17.7346 -7.80292 GPRESSAVG: 47172000 19.2551 92.019 23.1275 89.9314 -63.3108 18.0828 24.7392 17.2316 -6.90917 TIMING: 47172000 CPU: 39872.8, 0.00842417/step Wall: 39872.8, 0.00842417/step, 6.61766 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47172000 1849.2919 10402.6272 6803.6805 70.1944 -67952.0632 -543.6821 0.0000 0.0000 21968.9952 -27400.9561 310.5029 -49369.9514 -27235.8847 308.9125 308.4829 292.0759 310557.7226 -17.2668 -16.9883 PRESSURE: 47172500 -215.075 -249.339 -320.087 -249.339 -233.319 -388.11 -320.087 -388.11 -65.0873 GPRESSURE: 47172500 -86.4308 -44.2764 -444.349 -220.513 -266.051 -400.171 -255.655 -204.546 -59.1611 PRESSAVG: 47172500 83.0898 14.3849 -11.7093 14.3849 -115.804 -76.3567 -11.7093 -76.3567 -29.572 GPRESSAVG: 47172500 84.5344 15.6016 -10.5932 13.793 -115.609 -75.4948 -14.1022 -75.4635 -29.1601 TIMING: 47172500 CPU: 39877.1, 0.00847888/step Wall: 39877.1, 0.00847888/step, 6.65945 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47172500 1859.1605 10292.3708 6774.4911 90.6456 -67476.6100 -861.5820 0.0000 0.0000 22173.6287 -27147.8953 313.3951 -49321.5240 -26982.4002 310.9878 -171.1605 -137.2143 311889.1096 -20.7622 -20.0783 LDB: ============= START OF LOAD BALANCING ============== 39880.7 LDB: ============== END OF LOAD BALANCING =============== 39880.7 LDB: =============== DONE WITH MIGRATION ================ 39880.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39881.1 LDB: Largest compute 2970 load 0.044445 is 14.9% of average load 0.298420 LDB: Average compute 0.010220 is 3.4% of average load 0.298420 LDB: TIME 39881.1 LOAD: AVG 0.29842 MAX 0.326101 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39881.1 LOAD: AVG 0.29842 MAX 0.326101 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39881.1 LOAD: AVG 0.29842 MAX 0.314609 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39881.1 LDB: =============== DONE WITH MIGRATION ================ 39881.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47173000 627.817 254.345 -276.09 254.345 -354.279 147.232 -276.09 147.232 44.7143 GPRESSURE: 47173000 469.382 237.173 -431.175 43.3504 -137.955 242.113 -180.463 380 -31.2018 PRESSAVG: 47173000 56.3945 42.4578 20.988 42.4578 -67.8541 -73.2924 20.988 -73.2924 -17.2331 GPRESSAVG: 47173000 56.3438 43.7652 17.8311 42.0373 -67.4894 -74.5168 22.1832 -71.7716 -16.5217 TIMING: 47173000 CPU: 39881.3, 0.00853412/step Wall: 39881.3, 0.00853413/step, 6.70166 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47173000 1850.8306 10188.0655 6821.2177 79.3882 -67815.4964 -620.8322 0.0000 0.0000 22019.8546 -27476.9721 311.2218 -49496.8267 -27296.9630 310.3122 106.0843 100.0748 310761.1461 -9.5643 -9.2225 PRESSURE: 47173500 132.35 -32.42 -121.231 -32.42 -162.503 -417.436 -121.231 -417.436 116.86 GPRESSURE: 47173500 45.4412 -194.639 -156.266 -74.571 -189.913 -368.497 54.1448 -499.034 290.627 PRESSAVG: 47173500 7.01944 15.8162 72.1748 15.8162 -26.6795 10.0458 72.1748 10.0458 -16.2156 GPRESSAVG: 47173500 7.25257 12.922 74.0938 13.8953 -26.1199 9.48576 70.402 9.17713 -15.2977 TIMING: 47173500 CPU: 39885.6, 0.0085062/step Wall: 39885.6, 0.00850619/step, 6.67854 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47173500 1948.7835 10431.5054 6790.8982 89.2640 -67715.7394 -661.9530 0.0000 0.0000 21927.4477 -27189.7935 309.9157 -49117.2412 -27023.0027 311.1574 28.9023 48.7184 309971.4334 -11.9586 -11.3883 PRESSURE: 47174000 150.96 -197.136 41.5969 -197.136 493.598 -60.5126 41.5969 -60.5126 -398.816 GPRESSURE: 47174000 92.3234 -572.746 -87.1276 -12.7801 499.237 76.6576 182.866 -36.0118 -337.646 PRESSAVG: 47174000 72.5367 -13.1779 -20.768 -13.1779 -31.7415 -77.8699 -20.768 -77.8699 -36.9801 GPRESSAVG: 47174000 74.1499 -10.9823 -20.5452 -12.141 -29.9 -75.2619 -20.3998 -77.7934 -37.7214 TIMING: 47174000 CPU: 39889.8, 0.00843907/step Wall: 39889.8, 0.00843907/step, 6.62467 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47174000 1858.4209 10285.7514 6847.6720 91.5081 -67873.5138 -617.2926 0.0000 0.0000 22103.3749 -27304.0792 312.4022 -49407.4540 -27130.9437 309.9506 81.9141 84.6380 310198.9466 1.2717 2.1762 LDB: ============= START OF LOAD BALANCING ============== 39894.3 LDB: ============== END OF LOAD BALANCING =============== 39894.3 LDB: =============== DONE WITH MIGRATION ================ 39894.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39894.7 LDB: Largest compute 2970 load 0.047663 is 15.9% of average load 0.299680 LDB: Average compute 0.010222 is 3.4% of average load 0.299680 LDB: TIME 39894.7 LOAD: AVG 0.29968 MAX 0.326473 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39894.7 LOAD: AVG 0.29968 MAX 0.326473 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39894.7 LOAD: AVG 0.29968 MAX 0.315728 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39894.7 LDB: =============== DONE WITH MIGRATION ================ 39894.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47174500 132.446 286.047 169.259 286.047 44.1329 -126.224 169.259 -126.224 -215.411 GPRESSURE: 47174500 118.012 162.575 351.253 430.981 104.586 -152.623 42.277 -59.0426 -173.717 PRESSAVG: 47174500 88.066 -7.61872 2.74217 -7.61872 -31.4624 -46.3972 2.74217 -46.3972 -11.2001 GPRESSAVG: 47174500 86.4702 -10.0824 4.98799 -6.17005 -29.9248 -47.5844 1.96053 -46.6374 -10.0322 TIMING: 47174500 CPU: 39894, 0.0084698/step Wall: 39894, 0.00846979/step, 6.64761 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47174500 1892.6652 10174.7581 6848.8870 81.4859 -67580.6274 -708.7348 0.0000 0.0000 21871.8818 -27419.6841 309.1304 -49291.5659 -27249.4075 309.3897 -12.9441 16.2936 310909.6046 15.1345 15.5044 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 172.045 204.575 -47.1176 204.575 380.633 331.873 -47.1176 331.873 192.945 GPRESSURE: 47175000 216.421 345.506 134.608 84.6282 423.336 239.209 -193.77 338.204 104.539 PRESSAVG: 47175000 97.2831 63.7063 0.642293 63.7063 -84.3112 4.33826 0.642293 4.33826 18.2589 GPRESSAVG: 47175000 97.389 62.9215 1.8271 63.2692 -85.8982 5.20573 1.54514 8.44352 18.1728 TIMING: 47175000 CPU: 39898.3, 0.00849672/step Wall: 39898.3, 0.00849672/step, 6.66757 hours remaining, 3875.371094 MB of memory 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 1834.3276 10348.4530 6768.8871 80.8308 -67784.7995 -603.5855 0.0000 0.0000 22133.7588 -27222.1277 312.8316 -49355.8866 -27050.3787 310.4542 248.5407 248.0985 310809.5998 10.4103 9.8879 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47175000 PRESSURE: 47175500 463.718 405.555 -114.438 405.555 154.902 171.368 -114.438 171.368 -175.789 GPRESSURE: 47175500 450.491 383.631 -166.917 203.166 122.264 176.954 68.0556 -152.088 -98.4709 PRESSAVG: 47175500 45.2275 7.71497 14.1972 7.71497 -48.0255 -10.7943 14.1972 -10.7943 -32.3847 GPRESSAVG: 47175500 47.0622 8.2947 12.2217 8.9015 -47.3908 -11.0098 13.3104 -12.7206 -33.4574 TIMING: 47175500 CPU: 39902.5, 0.00843441/step Wall: 39902.5, 0.00843441/step, 6.6175 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47175500 1857.1663 10362.2968 6816.1550 81.2046 -67797.1712 -497.1684 0.0000 0.0000 21908.1759 -27269.3410 309.6433 -49177.5169 -27090.9789 310.5246 147.6102 158.0946 310557.7273 -11.7276 -11.2620 LDB: ============= START OF LOAD BALANCING ============== 39907.9 LDB: ============== END OF LOAD BALANCING =============== 39907.9 LDB: =============== DONE WITH MIGRATION ================ 39907.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39908.2 LDB: Largest compute 145 load 0.043189 is 14.5% of average load 0.298575 LDB: Average compute 0.010175 is 3.4% of average load 0.298575 LDB: TIME 39908.2 LOAD: AVG 0.298575 MAX 0.31613 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39908.2 LOAD: AVG 0.298575 MAX 0.31613 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39908.2 LOAD: AVG 0.298575 MAX 0.314953 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39908.2 LDB: =============== DONE WITH MIGRATION ================ 39908.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47176000 -353.441 -51.5823 60.0977 -51.5823 33.641 71.4385 60.0977 71.4385 223.056 GPRESSURE: 47176000 -389.718 -28.2759 -12.9105 -26.3687 42.5403 177.598 189.314 -64.4497 306.988 PRESSAVG: 47176000 -78.8143 40.2429 31.0038 40.2429 41.8764 -26.607 31.0038 -26.607 -6.15904 GPRESSAVG: 47176000 -78.2883 39.6498 29.5487 39.9495 40.9585 -27.4245 34.0124 -27.2794 -6.48685 TIMING: 47176000 CPU: 39906.8, 0.00849434/step Wall: 39906.8, 0.00849434/step, 6.66334 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47176000 1871.9746 10271.0107 6801.2760 84.0329 -67502.0491 -646.7145 0.0000 0.0000 21966.3729 -27154.0965 310.4659 -49120.4694 -26987.9892 310.5227 -32.2482 -13.3966 312301.2600 -14.3656 -14.6056 PRESSURE: 47176500 267.822 204.008 11.3283 204.008 -469.853 86.2909 11.3283 86.2909 567.862 GPRESSURE: 47176500 254.279 391.058 -104.967 172.991 -325.286 -137.995 97.3061 -198.311 463.253 PRESSAVG: 47176500 -37.8757 27.8532 2.76386 27.8532 -5.29276 -68.9756 2.76386 -68.9756 17.3136 GPRESSAVG: 47176500 -37.8231 29.08 0.0574726 29.5828 -5.19765 -67.9719 2.14629 -69.4727 16.6716 TIMING: 47176500 CPU: 39911, 0.00850555/step Wall: 39911, 0.00850555/step, 6.67095 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47176500 1838.9585 10436.2584 6804.8543 92.3275 -67747.5618 -609.7686 0.0000 0.0000 22171.1266 -27013.8052 313.3598 -49184.9317 -26840.4215 310.6933 121.9435 130.7486 310345.4080 -8.6183 -8.7830 PRESSURE: 47177000 278.985 134.354 -62.5331 134.354 -184.19 -455.871 -62.5331 -455.871 -329.813 GPRESSURE: 47177000 204.014 187.273 -143.221 16.2668 -228.621 -400.496 -45.1012 -456.293 -153.642 PRESSAVG: 47177000 8.18547 -6.5584 -0.196476 -6.5584 -69.026 -23.8534 -0.196476 -23.8534 -6.12015 GPRESSAVG: 47177000 7.74297 -7.98144 1.11194 -7.13984 -67.7356 -24.2149 -1.67629 -22.3308 -6.12683 TIMING: 47177000 CPU: 39915.3, 0.0085183/step Wall: 39915.3, 0.00851831/step, 6.67977 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47177000 1845.5274 10428.8433 6739.4303 87.6386 -67641.8453 -494.7092 0.0000 0.0000 21995.7637 -27039.3512 310.8813 -49035.1148 -26865.1397 311.2279 -78.3392 -59.4162 312655.4512 -22.3202 -22.0398 PRESSURE: 47177500 -255.675 155.398 -5.71099 155.398 -1078.15 -54.7869 -5.71099 -54.7869 -172.719 GPRESSURE: 47177500 -394.083 103.098 21.6384 163.464 -780.88 -89.3869 -19.151 112.719 -261.397 PRESSAVG: 47177500 -58.1184 68.3112 -21.8902 68.3112 37.9548 11.0869 -21.8902 11.0869 10.785 GPRESSAVG: 47177500 -56.7019 71.1546 -21.484 70.0006 37.0196 10.7546 -20.6954 11.6067 12.474 TIMING: 47177500 CPU: 39919.5, 0.00849526/step Wall: 39919.5, 0.00849526/step, 6.66052 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47177500 1859.8121 10272.6438 6796.3723 82.5495 -67697.1234 -480.5252 0.0000 0.0000 21921.0986 -27245.1723 309.8260 -49166.2709 -27077.4319 310.5923 -502.1809 -478.7867 312057.9720 -3.1262 -2.4027 LDB: ============= START OF LOAD BALANCING ============== 39921.5 LDB: ============== END OF LOAD BALANCING =============== 39921.5 LDB: =============== DONE WITH MIGRATION ================ 39921.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39921.8 LDB: Largest compute 2961 load 0.044186 is 14.7% of average load 0.299578 LDB: Average compute 0.010193 is 3.4% of average load 0.299578 LDB: TIME 39921.8 LOAD: AVG 0.299578 MAX 0.321054 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39921.8 LOAD: AVG 0.299578 MAX 0.321054 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39921.8 LOAD: AVG 0.299578 MAX 0.31529 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39921.8 LDB: =============== DONE WITH MIGRATION ================ 39921.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47178000 -46.055 -278.763 -206.264 -278.763 90.012 206.961 -206.264 206.961 988.074 GPRESSURE: 47178000 147.186 -240.008 -256.214 -318.998 178.713 164.713 -293.85 160.022 858.886 PRESSAVG: 47178000 38.2868 38.444 13.5367 38.444 -51.0337 6.06939 13.5367 6.06939 22.1246 GPRESSAVG: 47178000 38.7034 37.2653 13.9573 39.1557 -52.6951 6.50263 13.8487 7.03864 22.053 TIMING: 47178000 CPU: 39923.7, 0.00846338/step Wall: 39923.7, 0.00846338/step, 6.63435 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47178000 1912.7199 10246.9050 6798.0419 83.1382 -67941.5642 -436.4550 0.0000 0.0000 22070.8268 -27266.3874 311.9422 -49337.2142 -27098.5207 309.5416 344.0103 394.9281 310730.1152 3.1259 2.6871 PRESSURE: 47178500 195.925 57.8385 -433.105 57.8385 1061.28 -25.1556 -433.105 -25.1556 427.977 GPRESSURE: 47178500 164.792 145.688 -295.419 198.994 1117.55 -74.7073 -470.935 46.9045 484.943 PRESSAVG: 47178500 16.8516 84.5244 -19.5172 84.5244 36.2133 -1.55179 -19.5172 -1.55179 4.90479 GPRESSAVG: 47178500 15.2827 84.0312 -19.9443 86.3262 35.6184 -2.38996 -19.5009 0.338826 2.93918 TIMING: 47178500 CPU: 39928, 0.00843272/step Wall: 39928, 0.00843272/step, 6.60915 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47178500 1854.4575 10369.3089 6772.7506 83.2330 -67760.1616 -479.1543 0.0000 0.0000 22070.7438 -27088.8222 311.9410 -49159.5660 -26916.8050 310.1848 561.7281 589.0948 311283.2433 19.3232 17.9468 PRESSURE: 47179000 -187.037 30.2658 237.864 30.2658 179.68 -361.419 237.864 -361.419 -133.732 GPRESSURE: 47179000 -79.6741 -64.9972 130.174 -9.17035 104.021 -309.76 274.959 -103.037 -190.839 PRESSAVG: 47179000 -11.4442 25.5329 -68.3496 25.5329 -5.24251 -37.8422 -68.3496 -37.8422 25.9708 GPRESSAVG: 47179000 -11.1663 25.5429 -68.7378 23.4364 -5.01673 -38.1197 -69.5755 -38.1901 26.3219 TIMING: 47179000 CPU: 39932.2, 0.00844768/step Wall: 39932.2, 0.00844768/step, 6.6197 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47179000 1940.5049 10340.7662 6794.5740 76.1776 -67750.6550 -601.7757 0.0000 0.0000 21899.7460 -27300.6620 309.5242 -49200.4080 -27135.7423 309.8404 -47.0296 -55.4975 310847.4398 3.0947 3.3796 LDB: ============= START OF LOAD BALANCING ============== 39935 LDB: ============== END OF LOAD BALANCING =============== 39935 LDB: =============== DONE WITH MIGRATION ================ 39935 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39935.4 LDB: Largest compute 2939 load 0.044985 is 15.0% of average load 0.300517 LDB: Average compute 0.010245 is 3.4% of average load 0.300517 LDB: TIME 39935.4 LOAD: AVG 0.300517 MAX 0.325743 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39935.4 LOAD: AVG 0.300517 MAX 0.325743 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39935.4 LOAD: AVG 0.300517 MAX 0.316996 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39935.4 LDB: =============== DONE WITH MIGRATION ================ 39935.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47179500 -1062.11 309.645 184.748 309.645 -156.76 -447.814 184.748 -447.814 -359.997 GPRESSURE: 47179500 -894.009 103.482 37.8257 307.022 -135.096 -514.055 439.434 -145.184 -455.783 PRESSAVG: 47179500 8.63993 -6.23721 30.6623 -6.23721 -30.2811 -66.756 30.6623 -66.756 20.233 GPRESSAVG: 47179500 7.96355 -4.55737 30.0225 -8.24196 -29.7094 -67.4406 33.178 -67.5052 21.2638 TIMING: 47179500 CPU: 39936.4, 0.00848748/step Wall: 39936.4, 0.00848748/step, 6.64971 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47179500 1892.4880 10374.5938 6837.3223 74.3415 -67824.7172 -670.9459 0.0000 0.0000 21689.7094 -27627.2081 306.5556 -49316.9175 -27466.7868 309.0216 -526.2896 -494.9626 311906.9554 -0.4694 -0.1607 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 -670.533 55.0733 -227.923 55.0733 530.446 -148.69 -227.923 -148.69 69.0366 GPRESSURE: 47180000 -514.657 -68.5776 -391.351 127.642 605.92 -100.779 -230.99 29.9315 -83.8424 PRESSAVG: 47180000 -23.1414 10.243 30.3343 10.243 -13.1002 6.29405 30.3343 6.29405 -7.23614 GPRESSAVG: 47180000 -22.6641 11.598 30.706 11.276 -11.6939 6.46241 26.9665 7.22711 -8.56524 TIMING: 47180000 CPU: 39940.7, 0.00846525/step Wall: 39940.7, 0.00846525/step, 6.63112 hours remaining, 3875.371094 MB of memory 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 1896.0046 10543.9167 6835.3244 84.3883 -67913.8128 -487.8291 0.0000 0.0000 21828.4602 -27213.5477 308.5166 -49042.0080 -27056.9769 309.1708 -23.6834 2.4737 311341.1944 -14.4926 -14.3077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47180000 PRESSURE: 47180500 -501.103 29.4519 -106.776 29.4519 -419.764 -44.65 -106.776 -44.65 -434.557 GPRESSURE: 47180500 -504.76 5.65814 -306.663 77.937 -373.393 76.6058 -30.0697 -32.3058 -400.593 PRESSAVG: 47180500 -12.2231 -36.1942 -63.0619 -36.1942 19.1058 -37.5985 -63.0619 -37.5985 -17.9021 GPRESSAVG: 47180500 -12.178 -36.213 -67.7945 -36.4611 19.2917 -39.1001 -63.3853 -39.0911 -17.2639 TIMING: 47180500 CPU: 39944.9, 0.00845486/step Wall: 39944.9, 0.00845486/step, 6.6218 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47180500 1909.2583 10443.5610 6823.2585 86.6943 -67768.8076 -625.5103 0.0000 0.0000 21780.7649 -27350.7810 307.8425 -49131.5459 -27177.2864 310.6789 -451.8079 -426.2487 310558.5858 -3.6731 -3.3834 LDB: ============= START OF LOAD BALANCING ============== 39948.6 LDB: ============== END OF LOAD BALANCING =============== 39948.6 LDB: =============== DONE WITH MIGRATION ================ 39948.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39948.9 LDB: Largest compute 2970 load 0.042300 is 14.1% of average load 0.300383 LDB: Average compute 0.010236 is 3.4% of average load 0.300383 LDB: TIME 39948.9 LOAD: AVG 0.300383 MAX 0.328197 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39948.9 LOAD: AVG 0.300383 MAX 0.328197 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39948.9 LOAD: AVG 0.300383 MAX 0.316676 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39948.9 LDB: =============== DONE WITH MIGRATION ================ 39948.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47181000 89.3836 -521.789 -55.7002 -521.789 -621.028 2.6055 -55.7002 2.6055 -110.713 GPRESSURE: 47181000 210.34 -349.781 -324.497 -663.201 -587.498 56.7644 144.909 -238.865 -214.238 PRESSAVG: 47181000 15.789 -17.2463 0.853263 -17.2463 -3.75562 -114.851 0.853263 -114.851 -21.6309 GPRESSAVG: 47181000 17.4746 -15.975 2.29226 -16.9222 -3.35799 -114.983 1.11852 -114.668 -20.9038 TIMING: 47181000 CPU: 39949.1, 0.00847275/step Wall: 39949.1, 0.00847275/step, 6.63464 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47181000 1875.7308 10416.8704 6876.8682 93.2733 -67916.2078 -584.0474 0.0000 0.0000 21768.4416 -27469.0709 307.6684 -49237.5125 -27300.8361 309.6556 -214.1191 -197.1322 311669.2522 -3.1992 -2.2624 PRESSURE: 47181500 247.131 15.3223 -347.001 15.3223 -27.0656 -61.465 -347.001 -61.465 487.421 GPRESSURE: 47181500 221.368 -18.0229 -146.111 126.786 96.0077 -44.4545 -197.879 -98.6526 406.314 PRESSAVG: 47181500 -36.6273 34.5936 4.25997 34.5936 0.88675 -84.6906 4.25997 -84.6906 -20.0631 GPRESSAVG: 47181500 -35.2486 32.3732 4.27893 35.7319 -0.299888 -85.8931 2.15149 -85.2668 -19.4122 TIMING: 47181500 CPU: 39953.3, 0.00842721/step Wall: 39953.3, 0.00842721/step, 6.5978 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47181500 1826.9131 10296.0130 6819.5909 80.2169 -67924.4844 -477.5352 0.0000 0.0000 22046.1879 -27333.0976 311.5939 -49379.2856 -27165.9019 309.4507 235.8289 241.2299 311307.3391 -18.6012 -18.3202 PRESSURE: 47182000 346.467 143.975 -384.931 143.975 -415.297 304.997 -384.931 304.997 -42.575 GPRESSURE: 47182000 248.95 -17.6057 -381.915 101.305 -135.381 282.229 -146.233 224.341 -150.76 PRESSAVG: 47182000 -23.4072 16.4602 -36.1127 16.4602 -29.1445 -34.4334 -36.1127 -34.4334 0.0757754 GPRESSAVG: 47182000 -23.9546 18.7117 -37.2072 15.6175 -27.9682 -34.76 -37.3819 -35.4403 0.551316 TIMING: 47182000 CPU: 39957.6, 0.00845099/step Wall: 39957.6, 0.00845099/step, 6.61525 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47182000 1924.9739 10322.1084 6813.3026 79.1900 -67926.0199 -444.2937 0.0000 0.0000 21962.6545 -27268.0842 310.4133 -49230.7387 -27088.1425 310.8405 -37.1350 -12.3968 310520.1238 -17.4920 -17.1239 LDB: ============= START OF LOAD BALANCING ============== 39962.1 LDB: ============== END OF LOAD BALANCING =============== 39962.1 LDB: =============== DONE WITH MIGRATION ================ 39962.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39962.4 LDB: Largest compute 145 load 0.042041 is 14.0% of average load 0.300405 LDB: Average compute 0.010247 is 3.4% of average load 0.300405 LDB: TIME 39962.5 LOAD: AVG 0.300405 MAX 0.325749 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39962.5 LOAD: AVG 0.300405 MAX 0.325749 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39962.5 LOAD: AVG 0.300405 MAX 0.316798 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39962.5 LDB: =============== DONE WITH MIGRATION ================ 39962.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47182500 -213.854 -99.014 -194.015 -99.014 -274.216 164.166 -194.015 164.166 -493.274 GPRESSURE: 47182500 -169.52 65.1293 -94.974 -63.4885 -237.194 219.459 -160.508 62.4437 -530.293 PRESSAVG: 47182500 -16.3251 75.5918 -68.2831 75.5918 25.5477 9.56022 -68.2831 9.56022 -16.0184 GPRESSAVG: 47182500 -17.1303 77.4587 -66.092 75.6245 25.0615 12.2016 -69.0873 9.46719 -15.81 TIMING: 47182500 CPU: 39961.9, 0.00856827/step Wall: 39961.9, 0.00856827/step, 6.70586 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47182500 1891.1606 10327.6528 6841.8870 97.3331 -67713.7858 -590.9702 0.0000 0.0000 21836.1766 -27310.5459 308.6257 -49146.7225 -27151.4124 310.3666 -327.1146 -312.3355 310994.7879 -2.2653 -2.6263 PRESSURE: 47183000 -479.288 11.1027 -303.165 11.1027 -61.4479 92.0559 -303.165 92.0559 18.0486 GPRESSURE: 47183000 -218.282 -16.3712 -363.958 -41.4792 -309.936 92.5534 -250.955 193.402 72.0337 PRESSAVG: 47183000 -54.9237 -58.5676 -12.3123 -58.5676 73.3151 77.2869 -12.3123 77.2869 -36.0712 GPRESSAVG: 47183000 -54.0472 -59.6383 -12.4915 -60.8815 72.9228 77.9026 -12.8595 78.0058 -36.5994 TIMING: 47183000 CPU: 39966.1, 0.00848553/step Wall: 39966.1, 0.00848553/step, 6.63993 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47183000 1920.1647 10502.3708 6830.5976 89.2992 -67800.3553 -604.8748 0.0000 0.0000 21989.3712 -27073.4266 310.7909 -49062.7978 -26906.8141 311.0848 -174.2291 -152.0615 311060.9201 -5.8932 -5.9079 PRESSURE: 47183500 35.9259 -95.8725 211.506 -95.8725 290.202 -137.392 211.506 -137.392 -120.351 GPRESSURE: 47183500 181.168 -233.273 222.794 130.002 238.693 -161.943 353.788 -144.694 -216.195 PRESSAVG: 47183500 -43.7824 63.5937 -24.2406 63.5937 7.99834 -11.9132 -24.2406 -11.9132 -31.3316 GPRESSAVG: 47183500 -44.8567 62.2013 -23.9859 65.3754 9.79746 -12.1204 -23.6785 -10.5336 -31.8631 TIMING: 47183500 CPU: 39970.3, 0.00844533/step Wall: 39970.3, 0.00844533/step, 6.6073 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47183500 1905.6294 10318.3026 6875.4074 96.6071 -67691.9577 -668.9213 0.0000 0.0000 21910.3332 -27254.5993 309.6738 -49164.9325 -27082.2522 311.4596 68.5922 67.8885 311603.3500 -22.3719 -22.3074 LDB: ============= START OF LOAD BALANCING ============== 39975.7 LDB: ============== END OF LOAD BALANCING =============== 39975.7 LDB: =============== DONE WITH MIGRATION ================ 39975.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39976 LDB: Largest compute 1414 load 0.043917 is 14.6% of average load 0.300751 LDB: Average compute 0.010282 is 3.4% of average load 0.300751 LDB: TIME 39976 LOAD: AVG 0.300751 MAX 0.334347 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39976 LOAD: AVG 0.300751 MAX 0.334347 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39976 LOAD: AVG 0.300751 MAX 0.316912 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39976 LDB: =============== DONE WITH MIGRATION ================ 39976 Info: useSync: 1 useProxySync: 0 PRESSURE: 47184000 -247.678 201.624 -44.2651 201.624 251.44 -60.4617 -44.2651 -60.4617 76.7268 GPRESSURE: 47184000 -136.013 379.009 -138.478 43.9269 226.695 -171.56 -50.5321 47.1044 74.8607 PRESSAVG: 47184000 -111.65 -5.00886 -37.7485 -5.00886 25.0855 -7.33382 -37.7485 -7.33382 -18.4417 GPRESSAVG: 47184000 -113.181 -2.42891 -37.6389 -4.29973 24.5181 -7.00075 -38.4905 -7.42253 -18.1589 TIMING: 47184000 CPU: 39974.6, 0.008511/step Wall: 39974.6, 0.008511/step, 6.65749 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47184000 1885.2061 10373.1920 6866.0837 80.5559 -68107.5811 -474.4403 0.0000 0.0000 21873.3774 -27503.6064 309.1515 -49376.9838 -27327.0429 310.2348 26.8297 55.1811 309576.6817 -35.0022 -35.6073 PRESSURE: 47184500 141.396 2.93469 -22.9733 2.93469 272.915 -131.849 -22.9733 -131.849 61.4748 GPRESSURE: 47184500 170.187 34.0066 -142.146 59.1693 350.877 175.944 206.599 -133.738 19.5268 PRESSAVG: 47184500 43.8822 14.9595 18.8968 14.9595 -46.8081 -1.76173 18.8968 -1.76173 10.6247 GPRESSAVG: 47184500 43.8955 14.3947 18.5839 15.6312 -45.4847 0.25725 19.6771 -0.780892 9.56235 TIMING: 47184500 CPU: 39978.8, 0.00842206/step Wall: 39978.8, 0.00842206/step, 6.58676 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47184500 1848.2411 10357.8046 6815.7871 80.1206 -67960.9572 -420.6691 0.0000 0.0000 22132.9389 -27146.7341 312.8201 -49279.6730 -26967.4570 310.8853 158.5951 180.1971 309331.6521 2.5663 2.6577 WRITING COORDINATES TO DCD FILE AT STEP 47185000 WRITING COORDINATES TO RESTART FILE AT STEP 47185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47185000 -504.808 418.437 -26.6783 418.437 255.693 -198.405 -26.6783 -198.405 -8.14159 GPRESSURE: 47185000 -476.695 322.779 -100.342 494.329 252.61 -174.144 -217.485 -176.646 23.5799 PRESSAVG: 47185000 4.98073 -8.97132 -19.0704 -8.97132 -4.48692 -13.7392 -19.0704 -13.7392 8.93748 GPRESSAVG: 47185000 6.77063 -8.54594 -17.6806 -8.56243 -2.78232 -14.5913 -21.4503 -15.0553 8.87164 TIMING: 47185000 CPU: 39983, 0.00841924/step Wall: 39983, 0.00841924/step, 6.58338 hours remaining, 3875.371094 MB of memory 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 1842.5579 10565.9941 6816.5941 87.3768 -67406.5752 -691.7957 0.0000 0.0000 21939.1726 -26846.6754 310.0814 -48785.8479 -26674.0299 312.4045 -85.7520 -66.8350 311522.9754 3.1438 4.2867 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47185000 PRESSURE: 47185500 344.931 29.1927 213.44 29.1927 -205.495 -222.625 213.44 -222.625 -370.969 GPRESSURE: 47185500 178.137 -47.1178 236.149 -1.45812 -84.2641 -186.005 115.604 -131.792 -268.148 PRESSAVG: 47185500 -3.64787 20.1334 -71.3812 20.1334 -20.2307 -15.9213 -71.3812 -15.9213 16.0495 GPRESSAVG: 47185500 -3.80571 19.7653 -70.9843 20.1254 -18.8507 -13.1887 -71.7375 -14.0667 16.2298 TIMING: 47185500 CPU: 39987.2, 0.00845634/step Wall: 39987.2, 0.00845634/step, 6.61122 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47185500 1881.0139 10431.1975 6840.7652 100.0245 -67705.7554 -666.0316 0.0000 0.0000 22129.0897 -26989.6962 312.7656 -49118.7859 -26814.5887 310.9764 -77.1778 -58.0917 308929.0159 -2.6097 -2.1422 LDB: ============= START OF LOAD BALANCING ============== 39989.2 LDB: ============== END OF LOAD BALANCING =============== 39989.2 LDB: =============== DONE WITH MIGRATION ================ 39989.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39989.5 LDB: Largest compute 2891 load 0.041713 is 13.9% of average load 0.300803 LDB: Average compute 0.010264 is 3.4% of average load 0.300803 LDB: TIME 39989.5 LOAD: AVG 0.300803 MAX 0.320251 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 39989.5 LOAD: AVG 0.300803 MAX 0.320251 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 39989.5 LOAD: AVG 0.300803 MAX 0.316872 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 39989.5 LDB: =============== DONE WITH MIGRATION ================ 39989.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47186000 416.082 4.57425 -26.2904 4.57425 -950.525 -66.067 -26.2904 -66.067 -133.353 GPRESSURE: 47186000 375.377 -176.203 3.2754 -121.39 -741.198 -89.1782 -217.914 35.5683 -251.223 PRESSAVG: 47186000 -13.8442 -6.89593 2.50584 -6.89593 -34.4142 56.1453 2.50584 56.1453 8.78651 GPRESSAVG: 47186000 -13.4514 -7.44951 1.60891 -7.34429 -35.2496 56.0116 0.277406 52.9975 7.24672 TIMING: 47186000 CPU: 39991.5, 0.0084593/step Wall: 39991.5, 0.0084593/step, 6.61235 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47186000 1886.1030 10392.8293 6893.8037 83.1999 -67607.7031 -735.0044 0.0000 0.0000 22009.1381 -27077.6335 311.0703 -49086.7716 -26903.5453 312.2432 -222.5986 -205.6815 310771.1472 -13.1573 -13.8181 PRESSURE: 47186500 433.084 -44.8241 76.4137 -44.8241 -267.561 -97.1582 76.4137 -97.1582 -102.387 GPRESSURE: 47186500 298.651 -216.06 168.583 11.305 -320.776 -7.7344 -81.2086 -100.044 43.542 PRESSAVG: 47186500 23.8723 23.6971 -52.0252 23.6971 -72.3923 -56.8618 -52.0252 -56.8618 16.8235 GPRESSAVG: 47186500 22.2323 22.5123 -51.055 24.1266 -73.1221 -57.4451 -52.2791 -57.3755 17.7751 TIMING: 47186500 CPU: 39995.7, 0.00845046/step Wall: 39995.7, 0.00845045/step, 6.60426 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47186500 1911.6365 10350.3517 6849.3246 87.2572 -67875.1099 -494.1134 0.0000 0.0000 21921.4233 -27249.2298 309.8306 -49170.6531 -27076.3160 310.9241 21.0454 7.1389 311056.7474 -10.5655 -11.0382 PRESSURE: 47187000 347.629 -319.255 -37.1051 -319.255 657.851 -507.372 -37.1051 -507.372 -22.839 GPRESSURE: 47187000 575.633 -262.496 -232.46 -412.647 422.646 -588.443 8.834 -394.547 -38.1092 PRESSAVG: 47187000 -14.3799 11.0067 -19.3346 11.0067 -4.81701 -1.86311 -19.3346 -1.86311 -10.9047 GPRESSAVG: 47187000 -14.0073 11.0112 -20.9165 12.4155 -6.68884 -1.91255 -18.7013 -2.2117 -11.8141 TIMING: 47187000 CPU: 39999.9, 0.00847132/step Wall: 39999.9, 0.00847133/step, 6.6194 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47187000 1848.3312 10343.7589 6878.3493 74.9399 -67888.1921 -401.9054 0.0000 0.0000 21938.4118 -27206.3065 310.0707 -49144.7184 -27027.6966 310.1740 327.5469 320.0567 311459.8429 -10.0339 -10.8367 LDB: ============= START OF LOAD BALANCING ============== 40002.7 LDB: ============== END OF LOAD BALANCING =============== 40002.7 LDB: =============== DONE WITH MIGRATION ================ 40002.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40003.1 LDB: Largest compute 130 load 0.042475 is 14.2% of average load 0.298690 LDB: Average compute 0.010190 is 3.4% of average load 0.298690 LDB: TIME 40003.1 LOAD: AVG 0.29869 MAX 0.327744 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40003.1 LOAD: AVG 0.29869 MAX 0.327744 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40003.1 LOAD: AVG 0.29869 MAX 0.315038 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40003.1 LDB: =============== DONE WITH MIGRATION ================ 40003.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47187500 -471.377 378.998 -107.207 378.998 -453.182 145.73 -107.207 145.73 89.7943 GPRESSURE: 47187500 -503.522 333.041 -31.5347 441.412 -344.967 176.261 -235.598 165.84 10.453 PRESSAVG: 47187500 2.05823 43.0208 -23.677 43.0208 -17.3324 -32.5741 -23.677 -32.5741 19.4636 GPRESSAVG: 47187500 2.67057 44.2122 -24.2308 42.8489 -16.692 -31.5177 -21.5549 -33.0546 18.3686 TIMING: 47187500 CPU: 40004.1, 0.00844535/step Wall: 40004.1, 0.00844535/step, 6.59793 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47187500 1875.9483 10416.8536 6893.8737 94.7111 -67738.3281 -673.8916 0.0000 0.0000 21897.6665 -27233.1665 309.4948 -49130.8331 -27063.1364 310.6595 -278.2551 -279.3452 311278.6407 1.3965 1.4491 PRESSURE: 47188000 19.9156 -183.268 -370.052 -183.268 -19.3122 26.2637 -370.052 26.2637 -36.1283 GPRESSURE: 47188000 79.1941 -95.1027 -414.861 -159.218 174.122 63.8174 -245.803 147.525 -137.223 PRESSAVG: 47188000 28.2281 5.78038 -47.697 5.78038 -4.98687 20.9847 -47.697 20.9847 7.3103 GPRESSAVG: 47188000 28.0435 7.02476 -49.3013 6.29217 -5.20269 20.4199 -48.2041 23.1555 8.07117 TIMING: 47188000 CPU: 40008.4, 0.00848496/step Wall: 40008.4, 0.00848496/step, 6.6277 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47188000 1824.1063 10384.9387 6884.5263 81.3924 -68114.3403 -412.0949 0.0000 0.0000 22155.7806 -27195.6909 313.1429 -49351.4715 -27028.1383 311.2878 -11.8416 38.6978 310714.4984 10.1838 10.3040 PRESSURE: 47188500 -121.722 -307.875 298.722 -307.875 727.856 -225.646 298.722 -225.646 -109.985 GPRESSURE: 47188500 -192.172 -337.87 286.519 -416.711 783.458 -166.279 105.938 -199.767 -27.6205 PRESSAVG: 47188500 19.3067 -42.8832 -37.0964 -42.8832 -14.1904 4.9266 -37.0964 4.9266 11.6418 GPRESSAVG: 47188500 19.5077 -42.8632 -36.4894 -42.6284 -14.1562 3.19856 -36.812 3.35147 11.4906 TIMING: 47188500 CPU: 40012.6, 0.00843422/step Wall: 40012.6, 0.00843421/step, 6.58689 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47188500 1838.9337 10279.2856 6908.3960 79.9347 -67710.2129 -539.3274 0.0000 0.0000 21946.7371 -27196.2532 310.1883 -49142.9903 -27016.4914 310.6408 165.3831 187.8885 311403.2567 5.5860 5.6141 LDB: ============= START OF LOAD BALANCING ============== 40016.3 LDB: ============== END OF LOAD BALANCING =============== 40016.3 LDB: =============== DONE WITH MIGRATION ================ 40016.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40016.6 LDB: Largest compute 145 load 0.044294 is 14.7% of average load 0.300970 LDB: Average compute 0.010220 is 3.4% of average load 0.300970 LDB: TIME 40016.6 LOAD: AVG 0.30097 MAX 0.331664 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40016.6 LOAD: AVG 0.30097 MAX 0.331664 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40016.6 LOAD: AVG 0.30097 MAX 0.317508 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40016.6 LDB: =============== DONE WITH MIGRATION ================ 40016.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47189000 -973.393 104.524 -62.5887 104.524 -722.496 2.38465 -62.5887 2.38465 -351.608 GPRESSURE: 47189000 -946.602 117.468 -83.1825 112.455 -798.893 42.8608 -69.3463 16.8397 -265.25 PRESSAVG: 47189000 -41.2732 22.6767 -16.3127 22.6767 61.4225 61.5079 -16.3127 61.5079 6.8491 GPRESSAVG: 47189000 -41.6974 22.3222 -17.4097 22.9728 62.2383 62.0211 -16.3147 60.0263 5.35396 TIMING: 47189000 CPU: 40016.8, 0.00849368/step Wall: 40016.8, 0.00849368/step, 6.63215 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47189000 1876.0274 10392.4739 6888.4620 87.9675 -67710.3497 -652.5356 0.0000 0.0000 21736.2969 -27381.6576 307.2140 -49117.9545 -27205.6572 309.2179 -682.4989 -670.2482 311467.9763 8.9995 8.6316 PRESSURE: 47189500 -241.458 304.667 -134.324 304.667 11.1982 276.857 -134.324 276.857 -37.2257 GPRESSURE: 47189500 -212.602 239.827 -113.371 90.7386 65.9244 129.104 -212.403 362.32 -115.453 PRESSAVG: 47189500 11.4629 36.1755 -57.7272 36.1755 10.3058 37.4783 -57.7272 37.4783 32.5868 GPRESSAVG: 47189500 10.6909 32.892 -57.2208 32.2821 10.0788 38.597 -59.154 37.3095 31.2471 TIMING: 47189500 CPU: 40021.1, 0.00841869/step Wall: 40021.1, 0.00841869/step, 6.57242 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47189500 1859.0530 10412.2895 6923.1005 73.8982 -67611.2397 -846.4453 0.0000 0.0000 21887.2243 -27302.1196 309.3472 -49189.3439 -27128.2329 309.4461 -89.1618 -87.3771 311214.1880 18.1185 17.3389 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 -684.013 94.4181 17.4714 94.4181 -206.201 -121.128 17.4714 -121.128 13.6449 GPRESSURE: 47190000 -591.013 -79.7647 -111.797 -12.0251 -140.376 -250.264 69.1565 -23.2137 -147.589 PRESSAVG: 47190000 -12.3725 28.0313 12.5865 28.0313 -56.6773 -4.20959 12.5865 -4.20959 -25.7942 GPRESSAVG: 47190000 -12.6673 29.1572 11.8153 29.4467 -55.2594 -0.677207 12.7355 -5.273 -28.1017 TIMING: 47190000 CPU: 40025.3, 0.00846962/step Wall: 40025.3, 0.00846962/step, 6.61101 hours remaining, 3875.371094 MB of memory 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 1878.1262 10402.1040 6801.3797 88.0984 -67537.7842 -733.3313 0.0000 0.0000 22029.1293 -27072.2779 311.3528 -49101.4072 -26898.4620 310.3296 -292.1897 -292.9928 310937.1784 -31.6147 -32.0095 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47190000 LDB: ============= START OF LOAD BALANCING ============== 40029.8 LDB: ============== END OF LOAD BALANCING =============== 40029.8 LDB: =============== DONE WITH MIGRATION ================ 40029.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40030.1 LDB: Largest compute 145 load 0.043274 is 14.4% of average load 0.299508 LDB: Average compute 0.010224 is 3.4% of average load 0.299508 LDB: TIME 40030.1 LOAD: AVG 0.299508 MAX 0.329213 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40030.1 LOAD: AVG 0.299508 MAX 0.329213 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40030.1 LOAD: AVG 0.299508 MAX 0.315709 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40030.1 LDB: =============== DONE WITH MIGRATION ================ 40030.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47190500 350.034 -107.794 -200.74 -107.794 165.724 25.742 -200.74 25.742 215.588 GPRESSURE: 47190500 400.398 -296.19 5.46418 -234.653 207.809 60.7412 -215.649 127.957 181.279 PRESSAVG: 47190500 6.05803 -4.72973 28.4329 -4.72973 25.8361 42.8731 28.4329 42.8731 -10.515 GPRESSAVG: 47190500 6.85207 -5.98842 30.1496 -5.78216 24.6887 42.4615 32.2148 41.854 -9.79476 TIMING: 47190500 CPU: 40029.5, 0.00847322/step Wall: 40029.5, 0.00847322/step, 6.61264 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47190500 1856.6479 10392.8230 6834.1051 76.8329 -67674.7623 -546.7572 0.0000 0.0000 22007.9076 -27053.2030 311.0529 -49061.1106 -26880.2573 310.7252 243.7820 263.1620 312036.7902 7.1264 7.2487 PRESSURE: 47191000 -67.4312 -73.5747 203.884 -73.5747 670.46 -100.043 203.884 -100.043 211.861 GPRESSURE: 47191000 216.341 -75.6284 150.848 53.0554 410.673 -276.552 149.964 73.0244 252.803 PRESSAVG: 47191000 -42.1737 -1.25159 -13.493 -1.25159 31.0871 93.484 -13.493 93.484 12.3351 GPRESSAVG: 47191000 -43.3402 -1.06912 -11.3061 -1.37077 31.3247 94.1852 -13.9882 93.8685 11.4377 TIMING: 47191000 CPU: 40033.7, 0.00841558/step Wall: 40033.7, 0.00841558/step, 6.56649 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47191000 1849.7456 10285.6135 6872.5704 75.8400 -67652.7104 -505.9126 0.0000 0.0000 22068.6441 -27006.2093 311.9113 -49074.8534 -26840.0513 311.3882 271.6300 293.2720 311474.0864 0.4161 -0.1926 PRESSURE: 47191500 96.2797 -4.92742 -58.0579 -4.92742 -3.63275 -107.798 -58.0579 -107.798 221.711 GPRESSURE: 47191500 -9.56715 -109.897 -167.385 132.329 -1.60442 -64.8723 33.9997 -79.2661 303.572 PRESSAVG: 47191500 0.543624 29.1166 -5.54338 29.1166 43.9044 27.9637 -5.54338 27.9637 -25.5751 GPRESSAVG: 47191500 0.782784 31.7617 -7.13747 29.2236 43.4854 27.427 -6.15655 25.5274 -26.484 TIMING: 47191500 CPU: 40037.9, 0.0083851/step Wall: 40037.9, 0.0083851/step, 6.54154 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47191500 1840.3283 10433.6396 6849.6912 81.8573 -67821.8577 -539.2010 0.0000 0.0000 21853.2985 -27302.2438 308.8677 -49155.5423 -27132.3856 309.5925 104.7859 97.4669 312538.6833 6.2910 5.9280 LDB: ============= START OF LOAD BALANCING ============== 40043.3 LDB: ============== END OF LOAD BALANCING =============== 40043.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40043.3 LDB: ============= START OF LOAD BALANCING ============== 40043.6 LDB: Largest compute 2970 load 0.043642 is 14.6% of average load 0.299620 LDB: Average compute 0.010198 is 3.4% of average load 0.299620 LDB: TIME 40043.6 LOAD: AVG 0.29962 MAX 0.32773 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40043.6 LOAD: AVG 0.29962 MAX 0.32773 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40043.6 LOAD: AVG 0.29962 MAX 0.31582 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40043.6 LDB: =============== DONE WITH MIGRATION ================ 40043.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47192000 -331.535 89.5532 144.437 89.5532 405.851 -58.3084 144.437 -58.3084 126.397 GPRESSURE: 47192000 -137.943 32.8188 98.3433 134.368 323.787 -108.197 99.5524 77.352 75.168 PRESSAVG: 47192000 -58.3865 8.25727 33.7048 8.25727 61.8322 65.2383 33.7048 65.2383 -4.32074 GPRESSAVG: 47192000 -58.3325 7.04253 33.1485 7.03326 61.9186 63.1669 34.0477 69.4388 -3.25044 TIMING: 47192000 CPU: 40042.1, 0.0084426/step Wall: 40042.1, 0.0084426/step, 6.58523 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47192000 1859.2943 10323.9031 6849.3754 95.1970 -67491.1713 -617.7268 0.0000 0.0000 21951.9691 -27029.1592 310.2623 -48981.1283 -26859.0299 310.4277 66.9045 87.0043 313102.9329 -0.2917 0.1119 PRESSURE: 47192500 379.359 284.26 280.736 284.26 -93.9402 201.91 280.736 201.91 -277.255 GPRESSURE: 47192500 253.342 174.49 386.749 186.146 -9.87825 297.735 118.214 157.699 -253.631 PRESSAVG: 47192500 -32.3739 2.25578 -13.0733 2.25578 65.0839 -1.8043 -13.0733 -1.8043 3.49175 GPRESSAVG: 47192500 -32.2032 2.66137 -13.7736 4.21692 63.8694 -2.45384 -12.887 -2.16846 4.11484 TIMING: 47192500 CPU: 40046.3, 0.00840451/step Wall: 40046.3, 0.00840451/step, 6.55435 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47192500 1904.8975 10344.9278 6875.5637 77.1674 -67734.0106 -744.8496 0.0000 0.0000 22147.7022 -27128.6017 313.0287 -49276.3039 -26965.8338 311.3076 2.7213 -3.3892 310638.9443 12.0673 11.9270 PRESSURE: 47193000 463.284 121.625 218.085 121.625 691.431 -57.4723 218.085 -57.4723 639.147 GPRESSURE: 47193000 550.011 191.111 135.765 99.0828 882.188 -54.1832 224 -67.9302 423.407 PRESSAVG: 47193000 -78.1348 24.7392 55.0519 24.7392 53.0336 13.4899 55.0519 13.4899 5.98079 GPRESSAVG: 47193000 -80.9266 26.4969 55.1417 25.7174 53.1842 11.8939 53.4601 14.4365 7.21886 TIMING: 47193000 CPU: 40050.6, 0.00845601/step Wall: 40050.6, 0.00845601/step, 6.59334 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47193000 1864.8286 10304.5834 6915.7153 84.4965 -67955.8207 -325.9357 0.0000 0.0000 21871.8952 -27240.2374 309.1305 -49112.1326 -27076.0047 310.6592 597.9542 618.5354 311458.0287 -6.3735 -6.8412 PRESSURE: 47193500 -13.981 -60.5831 -343.048 -60.5831 132.726 -148.707 -343.048 -148.707 -159.93 GPRESSURE: 47193500 61.5362 -162.692 -418.134 112.594 14.2915 -182.21 -349.84 -212.563 -107.305 PRESSAVG: 47193500 36.8994 -2.41998 -11.9975 -2.41998 5.80539 23.3734 -11.9975 23.3734 17.8401 GPRESSAVG: 47193500 35.1689 -2.74205 -13.8535 -1.81826 5.90907 22.7976 -11.8237 20.8246 17.4277 TIMING: 47193500 CPU: 40054.8, 0.00842175/step Wall: 40054.8, 0.00842175/step, 6.56546 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47193500 1950.8168 10303.1511 6829.5998 82.9836 -67715.9976 -612.1472 0.0000 0.0000 21878.5197 -27283.0737 309.2242 -49161.5934 -27118.8371 309.7729 -13.7282 -10.4924 310899.9551 20.1816 19.5019 LDB: ============= START OF LOAD BALANCING ============== 40056.8 LDB: ============== END OF LOAD BALANCING =============== 40056.8 LDB: =============== DONE WITH MIGRATION ================ 40056.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40057.1 LDB: Largest compute 89 load 0.043072 is 14.4% of average load 0.299953 LDB: Average compute 0.010274 is 3.4% of average load 0.299953 LDB: TIME 40057.1 LOAD: AVG 0.299953 MAX 0.331931 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40057.1 LOAD: AVG 0.299953 MAX 0.331931 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40057.1 LOAD: AVG 0.299953 MAX 0.316411 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40057.1 LDB: =============== DONE WITH MIGRATION ================ 40057.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47194000 -180.86 -35.232 160.166 -35.232 -140.62 1.87226 160.166 1.87226 187.259 GPRESSURE: 47194000 106.169 -68.0392 -62.8007 144.663 -241.006 -11.1648 141.368 72.6194 61.5229 PRESSAVG: 47194000 23.917 -51.0599 8.42767 -51.0599 -36.0994 -51.1642 8.42767 -51.1642 11.5109 GPRESSAVG: 47194000 25.2823 -49.5701 7.64941 -50.7098 -36.9349 -52.343 6.73275 -47.75 10.2115 TIMING: 47194000 CPU: 40059, 0.00847455/step Wall: 40059, 0.00847455/step, 6.60544 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47194000 1887.5092 10421.0949 6919.2077 90.6154 -67466.8782 -835.4574 0.0000 0.0000 21939.6336 -27044.2748 310.0879 -48983.9084 -26867.6755 310.9275 -44.7405 -24.4380 309590.4245 -0.2238 -0.4804 PRESSURE: 47194500 -305.543 357.212 260.136 357.212 -311.187 190.848 260.136 190.848 -186.181 GPRESSURE: 47194500 -243.385 405.423 345.62 356.401 -206.899 254.66 156.258 274.818 -299.482 PRESSAVG: 47194500 75.3528 -6.74405 -8.84481 -6.74405 -36.3497 -13.8712 -8.84481 -13.8712 13.3178 GPRESSAVG: 47194500 74.9837 -6.13135 -8.20843 -8.24932 -36.4349 -12.9101 -9.06007 -13.8553 13.6541 TIMING: 47194500 CPU: 40063.3, 0.00849278/step Wall: 40063.3, 0.00849277/step, 6.61847 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47194500 1909.5987 10410.5503 6836.6091 87.3590 -67786.7777 -506.0880 0.0000 0.0000 21918.3786 -27130.3700 309.7875 -49048.7486 -26952.4204 311.4628 -267.6370 -249.9222 310927.5974 17.4403 17.4009 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 -141.577 143.296 48.4108 143.296 187.971 -222.151 48.4108 -222.151 -254.24 GPRESSURE: 47195000 -90.2007 167.451 101.845 185.289 171.751 -403.157 -5.04535 -339.881 -218.711 PRESSAVG: 47195000 37.1457 20.4296 -4.27039 20.4296 -22.9849 -23.1925 -4.27039 -23.1925 -5.1903 GPRESSAVG: 47195000 37.2088 19.0865 -2.92448 19.013 -25.3687 -23.6053 -6.57187 -23.9532 -4.58099 TIMING: 47195000 CPU: 40067.5, 0.00852796/step Wall: 40067.5, 0.00852796/step, 6.6447 hours remaining, 3875.371094 MB of memory 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 1827.5944 10374.0594 6792.7743 75.1602 -67763.6520 -613.6284 0.0000 0.0000 21988.7853 -27318.9067 310.7826 -49307.6921 -27142.2649 311.0776 -69.2821 -45.7202 310180.6587 2.9902 2.4197 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47195000 LDB: ============= START OF LOAD BALANCING ============== 40070.4 LDB: ============== END OF LOAD BALANCING =============== 40070.4 LDB: =============== DONE WITH MIGRATION ================ 40070.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40070.7 LDB: Largest compute 2961 load 0.041220 is 13.8% of average load 0.299580 LDB: Average compute 0.010220 is 3.4% of average load 0.299580 LDB: TIME 40070.7 LOAD: AVG 0.29958 MAX 0.318582 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40070.7 LOAD: AVG 0.29958 MAX 0.318582 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40070.7 LOAD: AVG 0.29958 MAX 0.316015 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40070.7 LDB: =============== DONE WITH MIGRATION ================ 40070.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47195500 -466.741 -29.9048 248.655 -29.9048 262.537 -100.345 248.655 -100.345 62.175 GPRESSURE: 47195500 -247.998 -191.012 256.871 91.7559 202.406 -19.8094 166.926 -184.653 -4.94104 PRESSAVG: 47195500 37.095 29.7306 -5.77788 29.7306 -30.6951 41.4724 -5.77788 41.4724 -40.9549 GPRESSAVG: 47195500 37.9471 26.686 -7.49771 31.2773 -30.3492 40.1304 -4.22484 40.2336 -40.4357 TIMING: 47195500 CPU: 40071.8, 0.0084428/step Wall: 40071.8, 0.00844279/step, 6.57717 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47195500 1832.7148 10166.4956 6804.8416 85.2353 -67563.9539 -782.9097 0.0000 0.0000 21998.7873 -27458.7889 310.9240 -49457.5763 -27287.9638 309.5398 -47.3429 -16.8445 311306.3240 -11.5183 -10.9459 PRESSURE: 47196000 416.833 28.7816 -286.995 28.7816 813.502 334.289 -286.995 334.289 -12.3376 GPRESSURE: 47196000 436.998 126.006 -310.579 -11.4848 796.981 276.731 -205.31 354.301 -33.9869 PRESSAVG: 47196000 28.6509 2.23192 -55.8117 2.23192 -61.6041 56.751 -55.8117 56.751 31.5301 GPRESSAVG: 47196000 28.0611 4.87576 -55.419 2.1084 -59.8435 58.0908 -56.5021 56.6285 30.1389 TIMING: 47196000 CPU: 40076, 0.00844589/step Wall: 40076, 0.00844589/step, 6.57841 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47196000 1804.4738 10382.5596 6792.0669 84.4242 -67739.4677 -517.0100 0.0000 0.0000 21930.3737 -27262.5796 309.9571 -49192.9533 -27095.7781 309.5519 405.9993 399.9974 310798.3451 -0.4744 -0.5478 PRESSURE: 47196500 -207.586 -89.196 111.088 -89.196 572.816 81.9111 111.088 81.9111 239.249 GPRESSURE: 47196500 -116.226 -103.881 -90.6014 0.970874 566.943 -22.322 49.2917 197.215 245.069 PRESSAVG: 47196500 16.1617 -29.1886 -39.8341 -29.1886 2.81665 34.1128 -39.8341 34.1128 4.30814 GPRESSAVG: 47196500 15.2957 -32.4197 -39.2876 -27.2295 2.23937 33.4517 -39.8961 34.6436 3.81589 TIMING: 47196500 CPU: 40080.2, 0.00841771/step Wall: 40080.2, 0.00841771/step, 6.55529 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47196500 1841.1466 10283.3799 6814.7259 79.2768 -67465.9801 -684.4377 0.0000 0.0000 22053.4813 -27078.4073 311.6970 -49131.8886 -26898.5292 309.6942 201.4930 231.9286 310618.6159 7.7622 7.1170 LDB: ============= START OF LOAD BALANCING ============== 40083.9 LDB: ============== END OF LOAD BALANCING =============== 40083.9 LDB: =============== DONE WITH MIGRATION ================ 40083.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40084.2 LDB: Largest compute 103 load 0.045918 is 15.3% of average load 0.300537 LDB: Average compute 0.010230 is 3.4% of average load 0.300537 LDB: TIME 40084.2 LOAD: AVG 0.300537 MAX 0.325657 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40084.2 LOAD: AVG 0.300537 MAX 0.325657 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40084.2 LOAD: AVG 0.300537 MAX 0.31696 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40084.2 LDB: =============== DONE WITH MIGRATION ================ 40084.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47197000 -701.497 -148.607 -450.2 -148.607 49.9171 -302.056 -450.2 -302.056 -150.577 GPRESSURE: 47197000 -573.931 -204.92 -448.728 -114.794 95.1354 -141.028 -437.055 -414.3 -172.126 PRESSAVG: 47197000 -24.0179 29.2588 -70.9979 29.2588 4.36778 -0.900827 -70.9979 -0.900827 -12.7496 GPRESSAVG: 47197000 -24.7166 31.2058 -68.9012 27.1949 5.40446 0.330807 -70.8171 -2.11541 -13.1148 TIMING: 47197000 CPU: 40084.5, 0.00852592/step Wall: 40084.5, 0.00852592/step, 6.63837 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47197000 1889.4899 10314.5001 6817.0426 83.6422 -67452.4758 -700.8996 0.0000 0.0000 21912.6202 -27136.0804 309.7061 -49048.7006 -26965.3733 311.0567 -267.3856 -216.9739 311609.0399 -10.7999 -10.8090 PRESSURE: 47197500 361.243 -205.968 -226.348 -205.968 -179.493 -229.966 -226.348 -229.966 -125.303 GPRESSURE: 47197500 369.401 -70.0509 -428.028 5.05771 -262.561 -243.04 -303.715 44.6062 3.78586 PRESSAVG: 47197500 10.3316 -37.0196 -16.4668 -37.0196 12.3172 -8.48034 -16.4668 -8.48034 11.015 GPRESSAVG: 47197500 11.3283 -39.1203 -16.2271 -35.5134 11.1132 -9.07802 -15.0991 -8.6627 10.1235 TIMING: 47197500 CPU: 40088.7, 0.00847982/step Wall: 40088.7, 0.00847982/step, 6.60131 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47197500 1843.2214 10388.6892 6840.0280 77.4112 -67573.6402 -646.3450 0.0000 0.0000 22095.6439 -26974.9915 312.2929 -49070.6354 -26818.7394 310.6796 18.8155 36.8752 311842.8129 11.2212 10.8550 PRESSURE: 47198000 178.524 6.06169 -418.191 6.06169 -201.574 -30.0394 -418.191 -30.0394 138.19 GPRESSURE: 47198000 289.702 16.9784 -406.299 18.5575 -187.002 -52.5732 -188.309 -105.063 137.435 PRESSAVG: 47198000 -3.21722 71.9631 -14.979 71.9631 -33.2992 -29.5985 -14.979 -29.5985 39.8454 GPRESSAVG: 47198000 -2.10261 73.5959 -14.6177 71.1882 -34.5136 -28.8504 -15.6384 -28.4762 41.0395 TIMING: 47198000 CPU: 40092.9, 0.00842455/step Wall: 40092.9, 0.00842455/step, 6.55711 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47198000 1868.9519 10366.0253 6874.5421 82.3412 -67690.7253 -594.0083 0.0000 0.0000 21983.6634 -27109.2097 310.7102 -49092.8730 -26930.9059 310.9666 38.3802 80.0449 310989.7356 1.1097 1.4744 LDB: ============= START OF LOAD BALANCING ============== 40097.4 LDB: ============== END OF LOAD BALANCING =============== 40097.4 LDB: =============== DONE WITH MIGRATION ================ 40097.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40097.8 LDB: Largest compute 130 load 0.043890 is 14.6% of average load 0.300357 LDB: Average compute 0.010252 is 3.4% of average load 0.300357 LDB: TIME 40097.8 LOAD: AVG 0.300357 MAX 0.328924 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40097.8 LOAD: AVG 0.300357 MAX 0.328924 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40097.8 LOAD: AVG 0.300357 MAX 0.31673 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40097.8 LDB: =============== DONE WITH MIGRATION ================ 40097.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47198500 -126.282 88.6885 -153.779 88.6885 352.629 137.451 -153.779 137.451 -594.565 GPRESSURE: 47198500 -37.925 -32.9421 -103.375 30.1722 157.535 161.869 -162.542 157.179 -442.711 PRESSAVG: 47198500 -9.63373 53.1602 -30.5546 53.1602 -13.3608 -0.533053 -30.5546 -0.533053 1.04215 GPRESSAVG: 47198500 -9.9083 51.216 -31.7875 53.5851 -12.3035 -1.00463 -31.6672 -1.90741 3.38085 TIMING: 47198500 CPU: 40097.2, 0.00850136/step Wall: 40097.2, 0.00850136/step, 6.61571 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47198500 1832.5558 10393.9803 6809.5906 94.2788 -67538.2964 -765.2548 0.0000 0.0000 21931.5697 -27241.5761 309.9740 -49173.1458 -27066.4565 310.8557 -122.7392 -107.7005 310963.2379 -7.3175 -6.2770 PRESSURE: 47199000 -69.1366 -171.854 18.1081 -171.854 648.951 83.2285 18.1081 83.2285 162.613 GPRESSURE: 47199000 89.228 -242.786 -130.008 42.8374 541.667 85.9285 36.3594 177.78 133.627 PRESSAVG: 47199000 -5.23693 57.2344 -44.5562 57.2344 -4.48673 6.79934 -44.5562 6.79934 -35.3574 GPRESSAVG: 47199000 -5.34637 58.3196 -42.1887 56.129 -4.74276 6.41693 -44.9191 7.74858 -35.2501 TIMING: 47199000 CPU: 40101.4, 0.00849584/step Wall: 40101.4, 0.00849584/step, 6.61023 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47199000 1896.2929 10393.5887 6795.3897 74.9114 -67649.3884 -719.1090 0.0000 0.0000 21981.7167 -27226.5979 310.6827 -49208.3146 -27044.0182 311.0952 247.4756 254.8406 309400.0075 -15.0270 -15.1131 PRESSURE: 47199500 180.552 14.1012 -127.102 14.1012 -404.163 -69.119 -127.102 -69.119 -143.43 GPRESSURE: 47199500 269.956 -80.5306 -98.4087 173.998 -262.353 -134.864 -232.258 -43.3646 -298.335 PRESSAVG: 47199500 16.4225 19.3518 -49.7336 19.3518 12.1605 16.3232 -49.7336 16.3232 -8.15044 GPRESSAVG: 47199500 15.5863 17.6985 -49.7618 19.2492 13.3887 16.8127 -51.1783 15.5421 -7.7184 TIMING: 47199500 CPU: 40105.6, 0.00847573/step Wall: 40105.6, 0.00847573/step, 6.59341 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47199500 1892.7303 10351.6866 6831.6876 78.7440 -67476.6133 -920.2776 0.0000 0.0000 21950.2375 -27291.8048 310.2378 -49242.0423 -27122.2073 310.4702 -122.3473 -96.9110 309600.1709 6.8109 7.0855 LDB: ============= START OF LOAD BALANCING ============== 40111 LDB: ============== END OF LOAD BALANCING =============== 40111 LDB: =============== DONE WITH MIGRATION ================ 40111 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40111.3 LDB: Largest compute 145 load 0.041706 is 13.9% of average load 0.299335 LDB: Average compute 0.010230 is 3.4% of average load 0.299335 LDB: TIME 40111.3 LOAD: AVG 0.299335 MAX 0.32689 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40111.3 LOAD: AVG 0.299335 MAX 0.32689 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40111.3 LOAD: AVG 0.299335 MAX 0.314787 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40111.3 LDB: =============== DONE WITH MIGRATION ================ 40111.3 Info: useSync: 1 useProxySync: 0 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 -480.382 235.647 26.4846 235.647 159.601 -253.651 26.4846 -253.651 190.834 GPRESSURE: 47200000 -466.487 222.125 -122.946 313.346 169.749 -60.7439 266.623 -203.499 134.872 PRESSAVG: 47200000 -20.2359 1.15688 -17.7704 1.15688 40.0222 56.0186 -17.7704 56.0186 -47.6873 GPRESSAVG: 47200000 -20.4008 1.17832 -18.5641 0.169819 38.9113 54.4238 -15.2905 56.0313 -47.4772 TIMING: 47200000 CPU: 40109.9, 0.00852141/step Wall: 40109.9, 0.00852141/step, 6.62776 hours remaining, 3875.371094 MB of memory 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 1886.0733 10391.9402 6753.0600 87.2187 -67660.1917 -519.3579 0.0000 0.0000 21966.0411 -27095.2162 310.4612 -49061.2573 -26927.7713 310.2838 -43.3156 -53.9551 311977.1002 -9.3003 -9.6556 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47200000 PRESSURE: 47200500 -80.0263 240.231 71.3996 240.231 -208.954 -151.499 71.3996 -151.499 -524.473 GPRESSURE: 47200500 -142.554 286.169 -62.305 2.27252 -157.84 -151.556 111.451 -186.021 -417.324 PRESSAVG: 47200500 60.0141 -23.1224 20.8274 -23.1224 -86.1605 -50.9197 20.8274 -50.9197 0.141905 GPRESSAVG: 47200500 61.9532 -21.3784 22.5475 -24.9232 -86.7699 -50.8749 20.8057 -51.7913 1.95812 TIMING: 47200500 CPU: 40114.1, 0.00839921/step Wall: 40114.1, 0.00839921/step, 6.53155 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47200500 1885.9645 10219.7972 6785.3734 90.1762 -67418.5302 -790.3086 0.0000 0.0000 21831.7915 -27395.7360 308.5637 -49227.5275 -27221.7933 309.4680 -271.1513 -239.2397 310506.3888 -8.6682 -7.6195 PRESSURE: 47201000 -760.115 -63.9675 -27.0181 -63.9675 -275.341 386.835 -27.0181 386.835 -105.455 GPRESSURE: 47201000 -849.765 -45.5916 47.8496 -27.7618 -117.951 239.345 140.774 384.184 -120.352 PRESSAVG: 47201000 -38.1614 -11.7463 3.41176 -11.7463 44.9848 -32.4659 3.41176 -32.4659 -11.4299 GPRESSAVG: 47201000 -37.8906 -12.906 3.94411 -8.29206 46.4334 -34.7739 3.29213 -33.2774 -9.71501 TIMING: 47201000 CPU: 40118.3, 0.00847308/step Wall: 40118.3, 0.00847308/step, 6.58782 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47201000 1895.0044 10292.7522 6831.2713 86.2642 -67636.9757 -663.7189 0.0000 0.0000 21774.5474 -27420.8551 307.7547 -49195.4025 -27241.2472 309.6043 -380.3035 -362.6892 310601.0546 -1.5355 -0.3907 PRESSURE: 47201500 -224.913 63.8062 198.192 63.8062 -210.633 -118.743 198.192 -118.743 -547.393 GPRESSURE: 47201500 -295.94 256.464 188.33 -45.3213 -176.964 -81.2308 289.845 -210.049 -378.588 PRESSAVG: 47201500 8.5946 14.4083 -51.6864 14.4083 -20.347 -44.6098 -51.6864 -44.6098 21.5603 GPRESSAVG: 47201500 8.61702 17.8954 -51.5269 13.6084 -19.0594 -41.8039 -50.2518 -45.2489 20.4806 TIMING: 47201500 CPU: 40122.5, 0.00841004/step Wall: 40122.5, 0.00841004/step, 6.53764 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47201500 1853.3193 10402.9912 6823.6048 77.0521 -67720.6102 -645.9436 0.0000 0.0000 21961.3377 -27248.2486 310.3947 -49209.5864 -27078.5384 309.8603 -327.6461 -283.8306 311329.1772 3.2693 3.3461 LDB: ============= START OF LOAD BALANCING ============== 40124.5 LDB: ============== END OF LOAD BALANCING =============== 40124.5 LDB: =============== DONE WITH MIGRATION ================ 40124.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40124.8 LDB: Largest compute 145 load 0.046232 is 15.4% of average load 0.299730 LDB: Average compute 0.010236 is 3.4% of average load 0.299730 LDB: TIME 40124.9 LOAD: AVG 0.29973 MAX 0.330559 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40124.9 LOAD: AVG 0.29973 MAX 0.330559 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40124.9 LOAD: AVG 0.29973 MAX 0.31607 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40124.9 LDB: =============== DONE WITH MIGRATION ================ 40124.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47202000 392.197 -225.652 177.819 -225.652 -322.59 365.22 177.819 365.22 326.67 GPRESSURE: 47202000 369.23 -186.444 324.261 -61.9446 -239.804 297.933 114.287 187.324 315.745 PRESSAVG: 47202000 -7.24327 -19.0283 -9.10383 -19.0283 72.1265 -22.9258 -9.10383 -22.9258 -8.49474 GPRESSAVG: 47202000 -4.826 -19.3323 -8.69509 -19.6144 70.9934 -22.8708 -9.07629 -22.1828 -8.65194 TIMING: 47202000 CPU: 40126.8, 0.00843533/step Wall: 40126.8, 0.00843533/step, 6.55612 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47202000 1858.5435 10387.0624 6836.0917 86.3610 -67641.2495 -513.6255 0.0000 0.0000 22031.3183 -26955.4981 311.3838 -48986.8164 -26779.4630 312.4426 132.0923 148.3904 309855.3346 18.7962 19.1718 PRESSURE: 47202500 -149.874 289.44 -37.1088 289.44 285.563 -236.842 -37.1088 -236.842 -594.634 GPRESSURE: 47202500 -164.955 328.298 -91.4639 227.516 171.185 -210.309 -69.9962 -417.702 -447.223 PRESSAVG: 47202500 29.8167 1.71375 -39.8354 1.71375 -28.3263 10.1213 -39.8354 10.1213 2.43772 GPRESSAVG: 47202500 28.2372 1.21201 -38.5064 1.80886 -28.8636 6.71793 -41.7288 11.0354 1.47791 TIMING: 47202500 CPU: 40130.9, 0.00838237/step Wall: 40130.9, 0.00838237/step, 6.5138 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47202500 1902.0636 10123.0552 6823.4418 93.4617 -67670.0914 -545.7881 0.0000 0.0000 21851.1104 -27422.7468 308.8368 -49273.8572 -27247.2049 309.9940 -152.9817 -146.9977 311411.8006 1.3094 0.2838 PRESSURE: 47203000 -717.903 73.3056 143.151 73.3056 -425.834 -160.139 143.151 -160.139 -294.069 GPRESSURE: 47203000 -702.314 29.0398 147.208 -11.4364 -503.827 -266.677 -14.7469 -78.806 -181.486 PRESSAVG: 47203000 -11.1866 57.8435 -78.0716 57.8435 12.328 54.0323 -78.0716 54.0323 -8.75171 GPRESSAVG: 47203000 -10.0872 58.2903 -76.4258 58.2306 12.4894 53.8094 -76.3925 53.4795 -9.88984 TIMING: 47203000 CPU: 40135.2, 0.00847987/step Wall: 40135.2, 0.00847987/step, 6.58839 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47203000 1854.6310 10348.4180 6772.5125 75.4754 -67518.2065 -737.8308 0.0000 0.0000 21971.5634 -27233.4370 310.5392 -49205.0004 -27057.4277 309.8785 -479.2687 -462.5422 310877.7088 -2.5368 -2.4959 LDB: ============= START OF LOAD BALANCING ============== 40138 LDB: ============== END OF LOAD BALANCING =============== 40138 LDB: =============== DONE WITH MIGRATION ================ 40138 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40138.3 LDB: Largest compute 1458 load 0.044648 is 14.9% of average load 0.300428 LDB: Average compute 0.010244 is 3.4% of average load 0.300428 LDB: TIME 40138.3 LOAD: AVG 0.300428 MAX 0.331964 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40138.4 LOAD: AVG 0.300428 MAX 0.331964 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40138.4 LOAD: AVG 0.300428 MAX 0.316328 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40138.4 LDB: =============== DONE WITH MIGRATION ================ 40138.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47203500 -257.769 489.794 -59.9776 489.794 -541.922 228.185 -59.9776 228.185 93.7139 GPRESSURE: 47203500 -132.854 560.909 74.8509 402.294 -420.209 344.066 -34.4739 77.0855 -34.2481 PRESSAVG: 47203500 45.4051 43.0295 -34.2985 43.0295 -97.5929 -21.0233 -34.2985 -21.0233 -7.81989 GPRESSAVG: 47203500 44.3301 41.2494 -33.8029 41.1795 -96.5929 -18.5262 -33.0751 -21.3846 -8.48739 TIMING: 47203500 CPU: 40139.4, 0.00846593/step Wall: 40139.4, 0.00846593/step, 6.57638 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47203500 1876.1779 10233.2660 6780.0512 90.3377 -67632.2998 -556.3129 0.0000 0.0000 22005.9611 -27202.8189 311.0254 -49208.7800 -27021.3085 310.4482 -235.3258 -195.7702 310947.7733 -20.0026 -20.2501 PRESSURE: 47204000 -455.037 311.661 6.32627 311.661 -469.026 -72.3412 6.32627 -72.3412 -470.361 GPRESSURE: 47204000 -350.707 208.846 -134.717 421.03 -535.345 0.810473 60.4339 -7.27545 -449 PRESSAVG: 47204000 48.658 -7.59191 24.3617 -7.59191 4.13394 -39.9068 24.3617 -39.9068 -1.91017 GPRESSAVG: 47204000 47.3747 -6.69691 24.3611 -5.03961 5.72029 -40.7277 24.2522 -42.0306 -1.01145 TIMING: 47204000 CPU: 40143.6, 0.00840711/step Wall: 40143.6, 0.00840711/step, 6.52952 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47204000 1874.1827 10370.9089 6798.5038 72.3525 -67568.6242 -824.7284 0.0000 0.0000 21846.4591 -27430.9457 308.7710 -49277.4048 -27252.6052 310.4852 -464.8083 -445.0172 312032.0024 16.9606 17.3612 PRESSURE: 47204500 -231.14 91.8541 81.7144 91.8541 35.2424 243.486 81.7144 243.486 268.709 GPRESSURE: 47204500 -87.3969 -181.086 36.7203 33.7736 21.3955 147.97 60.7033 489.504 175.565 PRESSAVG: 47204500 -4.14237 -40.7748 11.744 -40.7748 20.8546 -18.9351 11.744 -18.9351 -10.9955 GPRESSAVG: 47204500 -4.12848 -40.1897 12.5503 -39.1634 21.8063 -20.4356 13.8131 -16.8169 -10.9846 TIMING: 47204500 CPU: 40147.8, 0.00839104/step Wall: 40147.8, 0.00839104/step, 6.51588 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47204500 1908.7551 10222.1694 6764.2842 76.5674 -67614.6646 -599.9157 0.0000 0.0000 21860.2414 -27382.5629 308.9658 -49242.8042 -27206.6361 308.7404 24.2707 36.5211 311973.2336 1.9056 2.2310 LDB: ============= START OF LOAD BALANCING ============== 40151.5 LDB: ============== END OF LOAD BALANCING =============== 40151.5 LDB: =============== DONE WITH MIGRATION ================ 40151.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40151.8 LDB: Largest compute 145 load 0.046782 is 15.6% of average load 0.300522 LDB: Average compute 0.010254 is 3.4% of average load 0.300522 LDB: TIME 40151.8 LOAD: AVG 0.300522 MAX 0.327344 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40151.8 LOAD: AVG 0.300522 MAX 0.327344 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40151.8 LOAD: AVG 0.300522 MAX 0.316986 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40151.8 LDB: =============== DONE WITH MIGRATION ================ 40151.8 Info: useSync: 1 useProxySync: 0 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 539.405 -47.9963 21.4595 -47.9963 -508.995 137.082 21.4595 137.082 -280.407 GPRESSURE: 47205000 411.643 14.7471 -50.4473 -96.0509 -238.222 -23.9591 -142.918 -14.6924 -341.597 PRESSAVG: 47205000 -34.2314 5.51467 13.691 5.51467 -1.02757 -37.0595 13.691 -37.0595 -6.21432 GPRESSAVG: 47205000 -32.9573 5.9485 14.5526 6.49515 -1.01116 -35.68 13.5749 -37.8191 -5.89339 TIMING: 47205000 CPU: 40152, 0.00841978/step Wall: 40152, 0.00841978/step, 6.53702 hours remaining, 3875.371094 MB of memory 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 1870.3690 10265.7526 6837.7653 96.6372 -67758.9917 -576.2938 0.0000 0.0000 21922.7050 -27342.0565 309.8487 -49264.7615 -27175.9886 309.2680 -83.3322 -56.0587 311092.1272 -13.8244 -13.2873 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47205000 PRESSURE: 47205500 259.799 -160.916 549.894 -160.916 -152.105 63.9714 549.894 63.9714 86.4301 GPRESSURE: 47205500 350.473 -94.8341 357.559 -214.627 -157.865 72.9576 589.765 109.012 76.6217 PRESSAVG: 47205500 -56.9313 -50.5725 8.55937 -50.5725 23.0571 -1.21828 8.55937 -1.21828 14.0926 GPRESSAVG: 47205500 -57.4964 -54.4068 6.71311 -50.6441 22.9698 -3.23117 9.81187 -2.99811 13.9392 TIMING: 47205500 CPU: 40156.2, 0.00838021/step Wall: 40156.2, 0.00838021/step, 6.50514 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47205500 1842.6356 10383.6303 6805.6331 89.0193 -67579.7184 -684.6676 0.0000 0.0000 21805.1661 -27338.3017 308.1874 -49143.4678 -27171.5469 308.0356 64.7080 89.7431 311622.7782 -6.5939 -6.8625 PRESSURE: 47206000 -272.659 153.922 -318.071 153.922 204.074 200.225 -318.071 200.225 128.087 GPRESSURE: 47206000 -128.598 239.618 -497.451 211.577 125.048 47.5175 -222.03 126.925 152.475 PRESSAVG: 47206000 -9.92386 -6.95549 -17.1846 -6.95549 -13.6837 29.8685 -17.1846 29.8685 -4.93654 GPRESSAVG: 47206000 -8.95248 -3.7758 -18.2809 -9.51917 -14.0007 33.0629 -18.3724 31.2006 -2.07462 TIMING: 47206000 CPU: 40160.4, 0.00837943/step Wall: 40160.4, 0.00837943/step, 6.50337 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47206000 1901.9277 10291.5974 6821.7064 93.0651 -67548.5259 -685.7477 0.0000 0.0000 22009.3584 -27116.6186 311.0734 -49125.9770 -26943.3541 308.9913 19.8342 49.6417 311312.8153 -9.5147 -8.3426 LDB: ============= START OF LOAD BALANCING ============== 40164.9 LDB: ============== END OF LOAD BALANCING =============== 40164.9 LDB: =============== DONE WITH MIGRATION ================ 40164.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40165.2 LDB: Largest compute 145 load 0.044692 is 15.0% of average load 0.298707 LDB: Average compute 0.010170 is 3.4% of average load 0.298707 LDB: TIME 40165.2 LOAD: AVG 0.298707 MAX 0.324662 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40165.2 LOAD: AVG 0.298707 MAX 0.324662 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40165.2 LOAD: AVG 0.298707 MAX 0.315122 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40165.2 LDB: =============== DONE WITH MIGRATION ================ 40165.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47206500 -573.674 -381.655 -333.384 -381.655 -380.539 3.78633 -333.384 3.78633 -533.662 GPRESSURE: 47206500 -561.87 -282.225 -380.426 -426.41 -427.232 -13.1156 -312.181 22.2675 -558.399 PRESSAVG: 47206500 4.30674 -64.0735 11.4606 -64.0735 14.2387 49.2837 11.4606 49.2837 -16.0138 GPRESSAVG: 47206500 5.35649 -66.4496 12.1472 -64.563 12.8236 49.8474 12.6304 48.9153 -16.2214 TIMING: 47206500 CPU: 40164.6, 0.0084098/step Wall: 40164.6, 0.0084098/step, 6.52577 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47206500 1886.6381 10339.6505 6856.9654 76.3348 -67281.4912 -875.8679 0.0000 0.0000 22053.6708 -26944.0995 311.6997 -48997.7702 -26761.2125 311.4537 -495.9582 -515.8336 313396.5553 0.8439 0.6529 PRESSURE: 47207000 728.154 -83.5798 -398.933 -83.5798 -57.9233 257.511 -398.933 257.511 107.266 GPRESSURE: 47207000 623.797 -2.29103 -261.462 -67.3918 -22.828 28.4881 -441.446 83.3727 230.554 PRESSAVG: 47207000 -84.6683 -6.4125 -21.424 -6.4125 40.2749 44.5463 -21.424 44.5463 -24.449 GPRESSAVG: 47207000 -84.6146 -5.31901 -21.7136 -5.80607 40.1031 43.7603 -22.4732 44.9921 -23.653 TIMING: 47207000 CPU: 40168.8, 0.00843481/step Wall: 40168.8, 0.00843481/step, 6.54401 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47207000 1877.2007 10306.2050 6818.6152 93.5737 -67557.2645 -424.4122 0.0000 0.0000 21996.0461 -26890.0359 310.8853 -48886.0820 -26715.2004 310.8815 259.1656 277.1745 312619.4695 -22.9475 -22.7215 PRESSURE: 47207500 123.464 103.919 -92.1747 103.919 -370.754 -404.093 -92.1747 -404.093 -399.312 GPRESSURE: 47207500 -16.1582 47.2177 -298.471 46.3882 -216.661 -251.554 -6.4424 -337.22 -340.834 PRESSAVG: 47207500 54.9092 -34.3718 -33.5748 -34.3718 -12.9739 17.8249 -33.5748 17.8249 26.5263 GPRESSAVG: 47207500 55.7817 -34.4313 -33.1681 -34.7565 -13.4502 19.4621 -32.3635 15.8405 27.5808 TIMING: 47207500 CPU: 40173, 0.00839205/step Wall: 40173, 0.00839205/step, 6.50967 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47207500 1854.3323 10230.6927 6801.6252 94.6417 -67550.2971 -701.2788 0.0000 0.0000 22067.4458 -27202.8383 311.8944 -49270.2840 -27031.6864 311.2454 -215.5343 -191.2176 310999.3948 22.8205 23.3041 LDB: ============= START OF LOAD BALANCING ============== 40178.4 LDB: ============== END OF LOAD BALANCING =============== 40178.4 LDB: =============== DONE WITH MIGRATION ================ 40178.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40178.7 LDB: Largest compute 145 load 0.043163 is 14.4% of average load 0.300072 LDB: Average compute 0.010226 is 3.4% of average load 0.300072 LDB: TIME 40178.7 LOAD: AVG 0.300072 MAX 0.3224 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40178.7 LOAD: AVG 0.300072 MAX 0.3224 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40178.7 LOAD: AVG 0.300072 MAX 0.316188 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40178.7 LDB: =============== DONE WITH MIGRATION ================ 40178.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47208000 862.785 -69.4594 393.865 -69.4594 262.422 -31.5361 393.865 -31.5361 -424.12 GPRESSURE: 47208000 886.854 120.402 566.507 -56.9534 302.554 49.7154 157.41 30.9589 -452.367 PRESSAVG: 47208000 86.0828 11.9771 -48.8537 11.9771 -63.5251 -8.88532 -48.8537 -8.88532 4.33037 GPRESSAVG: 47208000 84.0827 11.7258 -50.9281 13.0071 -63.9719 -9.91359 -49.5474 -10.717 4.09328 TIMING: 47208000 CPU: 40177.2, 0.00844052/step Wall: 40177.2, 0.00844052/step, 6.54609 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47208000 1871.4070 10367.8275 6827.1012 78.8361 -67490.5119 -635.9005 0.0000 0.0000 21863.8642 -27117.3765 309.0170 -48981.2406 -26955.6217 310.6029 233.6960 245.6802 311222.7669 8.9627 8.0680 PRESSURE: 47208500 283.733 169.578 346.059 169.578 -253.201 83.5134 346.059 83.5134 441.234 GPRESSURE: 47208500 403.985 197.541 316.058 141.791 -360.043 133.143 281.571 16.2295 545.546 PRESSAVG: 47208500 -23.1241 27.3999 15.5031 27.3999 50.4108 -25.543 15.5031 -25.543 8.22242 GPRESSAVG: 47208500 -22.4883 29.7044 11.747 29.6609 48.4667 -25.49 16.1836 -24.9356 7.43511 TIMING: 47208500 CPU: 40181.5, 0.00844203/step Wall: 40181.5, 0.00844203/step, 6.54609 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47208500 1901.5875 10341.5345 6823.8806 77.2872 -67641.7408 -497.6325 0.0000 0.0000 21761.9698 -27233.1137 307.5769 -48995.0835 -27064.5617 310.1592 157.2551 196.4961 310469.9105 11.8364 11.1378 PRESSURE: 47209000 -57.114 98.6924 -93.6948 98.6924 -707.299 194.188 -93.6948 194.188 -75.5729 GPRESSURE: 47209000 -10.7619 10.2114 -149.61 63.3748 -715.347 106.951 -52.8526 169.945 -79.423 PRESSAVG: 47209000 20.5593 22.8825 -0.583159 22.8825 -10.7014 55.7122 -0.583159 55.7122 -14.4202 GPRESSAVG: 47209000 21.7022 25.1604 2.04172 26.6884 -11.1847 58.041 -1.52473 52.7951 -13.3922 TIMING: 47209000 CPU: 40185.7, 0.00846796/step Wall: 40185.7, 0.00846796/step, 6.56502 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47209000 1796.5849 10237.7527 6900.8564 88.8170 -67510.0646 -794.3787 0.0000 0.0000 21912.6040 -27367.8283 309.7059 -49280.4323 -27182.6102 309.7960 -279.9953 -268.5107 310531.6558 -1.5208 -0.9582 PRESSURE: 47209500 222.712 -124.997 -69.4709 -124.997 -66.8549 -456.365 -69.4709 -456.365 55.3353 GPRESSURE: 47209500 223.581 -23.4726 -305.408 -60.1147 6.78119 -399.847 -139.386 -283.114 32.9985 PRESSAVG: 47209500 -0.382796 67.8588 -21.7511 67.8588 -28.679 -18.8094 -21.7511 -18.8094 1.23257 GPRESSAVG: 47209500 -1.71521 66.9819 -20.1187 67.7886 -28.7848 -22.7303 -20.9646 -17.0478 0.373077 TIMING: 47209500 CPU: 40189.9, 0.00840767/step Wall: 40189.9, 0.00840766/step, 6.51711 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47209500 1857.5535 10354.5647 6898.6373 87.3939 -67801.7326 -641.3077 0.0000 0.0000 21898.8005 -27346.0904 309.5108 -49244.8908 -27175.8723 310.3721 70.3974 87.7868 311802.0059 -9.2764 -10.0423 LDB: ============= START OF LOAD BALANCING ============== 40191.9 LDB: ============== END OF LOAD BALANCING =============== 40191.9 LDB: =============== DONE WITH MIGRATION ================ 40191.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40192.2 LDB: Largest compute 1106 load 0.044712 is 14.9% of average load 0.300569 LDB: Average compute 0.010235 is 3.4% of average load 0.300569 LDB: TIME 40192.2 LOAD: AVG 0.300569 MAX 0.32409 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40192.2 LOAD: AVG 0.300569 MAX 0.32409 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40192.2 LOAD: AVG 0.300569 MAX 0.316859 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40192.2 LDB: =============== DONE WITH MIGRATION ================ 40192.2 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 47210000 -821.938 -221.541 348.414 -221.541 -598.271 522.679 348.414 522.679 354.539 GPRESSURE: 47210000 -685.823 -161.94 166.926 -255.973 -474.069 578.099 419.087 334.912 161.081 PRESSAVG: 47210000 25.8627 -23.0242 -59.1895 -23.0242 41.6558 4.32636 -59.1895 4.32636 -38.6108 GPRESSAVG: 47210000 25.93 -24.5936 -59.1531 -24.2838 41.3915 2.93636 -57.2947 4.68256 -38.1446 TIMING: 47210000 CPU: 40194.1, 0.00846918/step Wall: 40194.1, 0.00846918/step, 6.56361 hours remaining, 3875.371094 MB of memory 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 1908.6073 10311.9030 6809.4951 89.0637 -67825.8023 -630.5048 0.0000 0.0000 21778.4822 -27558.7557 307.8103 -49337.2379 -27403.4101 309.5872 -355.2234 -332.9369 311055.7206 9.6359 9.7257 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47210000 PRESSURE: 47210500 -17.274 129.315 -463.444 129.315 -309.071 103.605 -463.444 103.605 787.203 GPRESSURE: 47210500 169.686 21.2172 -546.77 105.11 -273.043 186.196 -341.541 -48.885 603.875 PRESSAVG: 47210500 -14.0833 -26.2663 -11.5642 -26.2663 18.9614 14.0995 -11.5642 14.0995 5.82016 GPRESSAVG: 47210500 -15.0588 -25.6299 -10.9081 -28.8104 19.8206 14.2619 -10.3729 15.7457 5.58706 TIMING: 47210500 CPU: 40198.4, 0.00846289/step Wall: 40198.4, 0.00846289/step, 6.55757 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47210500 1832.9673 10188.1528 6880.4524 86.3452 -67877.4785 -482.6837 0.0000 0.0000 21779.7419 -27592.5026 307.8281 -49372.2446 -27417.6527 308.5277 153.6193 166.8392 310896.3198 3.5661 3.4496 PRESSURE: 47211000 498.389 227.496 -392.898 227.496 -24.5779 -372.928 -392.898 -372.928 -64.8185 GPRESSURE: 47211000 625.584 262.358 -330.526 70.3308 -91.7658 -314.897 -452.627 -297.536 -44.2813 PRESSAVG: 47211000 13.2515 -7.70104 52.7557 -7.70104 -36.1827 -50.6301 52.7557 -50.6301 7.88648 GPRESSAVG: 47211000 11.8592 -7.68426 54.4187 -4.94599 -37.1539 -53.082 52.6898 -50.6828 9.294 TIMING: 47211000 CPU: 40202.6, 0.00839577/step Wall: 40202.6, 0.00839577/step, 6.50439 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47211000 1905.6015 10144.4282 6858.0983 79.6584 -67988.5158 -353.9658 0.0000 0.0000 21855.4342 -27499.2610 308.8979 -49354.6952 -27322.0379 307.2785 136.3307 163.1790 310784.1856 -5.0149 -5.3336 LDB: ============= START OF LOAD BALANCING ============== 40205.4 LDB: ============== END OF LOAD BALANCING =============== 40205.4 LDB: =============== DONE WITH MIGRATION ================ 40205.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40205.7 LDB: Largest compute 1194 load 0.044715 is 14.9% of average load 0.299769 LDB: Average compute 0.010244 is 3.4% of average load 0.299769 LDB: TIME 40205.7 LOAD: AVG 0.299769 MAX 0.323017 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40205.7 LOAD: AVG 0.299769 MAX 0.323017 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40205.7 LOAD: AVG 0.299769 MAX 0.315878 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40205.7 LDB: =============== DONE WITH MIGRATION ================ 40205.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47211500 209.557 154.983 -330.154 154.983 366.591 6.85447 -330.154 6.85447 -163.75 GPRESSURE: 47211500 135.529 128.447 -181.403 203.205 330.315 -159.341 -110.637 142.339 41.7443 PRESSAVG: 47211500 8.31348 35.9771 -26.1366 35.9771 -1.31127 9.02625 -26.1366 9.02625 8.55099 GPRESSAVG: 47211500 9.11211 35.9699 -28.0395 36.8377 -3.50388 8.77073 -27.1551 8.32695 8.65741 TIMING: 47211500 CPU: 40206.8, 0.0084312/step Wall: 40206.8, 0.0084312/step, 6.53067 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47211500 1852.4431 10356.8878 6862.5547 90.9188 -67682.9855 -664.5335 0.0000 0.0000 22111.3619 -27073.3526 312.5151 -49184.7145 -26898.3339 309.9227 137.4662 169.1961 310797.0897 5.1844 4.7552 PRESSURE: 47212000 -162.534 436.341 -105.543 436.341 264.26 23.1785 -105.543 23.1785 -155.46 GPRESSURE: 47212000 -150.626 367.202 -182.38 365.224 136.245 -118.464 -132.932 157.204 -72.4132 PRESSAVG: 47212000 -17.93 94.327 -33.0972 94.327 0.747933 -29.782 -33.0972 -29.782 0.726305 GPRESSAVG: 47212000 -17.1511 91.5964 -34.0102 92.3442 2.3604 -32.0117 -35.9484 -27.6854 -0.316875 TIMING: 47212000 CPU: 40211, 0.00844924/step Wall: 40211, 0.00844924/step, 6.54347 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47212000 1891.9800 10356.9932 6868.7609 102.4775 -67944.3007 -486.8563 0.0000 0.0000 22059.4912 -27151.4541 311.7820 -49210.9453 -26981.3532 311.6509 -17.9113 -28.9316 310978.0377 -5.4853 -5.0358 PRESSURE: 47212500 -365.359 217.226 -105.669 217.226 398.246 108.385 -105.669 108.385 -116.532 GPRESSURE: 47212500 -254.065 185.734 -283.784 338.463 430.153 252.796 196.716 139.958 -128.958 PRESSAVG: 47212500 65.7497 55.4898 -41.0197 55.4898 -63.6122 -19.4364 -41.0197 -19.4364 2.55203 GPRESSAVG: 47212500 68.5644 53.6472 -39.8634 56.7477 -64.0341 -18.9713 -39.8488 -17.3786 0.973417 TIMING: 47212500 CPU: 40215.3, 0.00853197/step Wall: 40215.3, 0.00853197/step, 6.60635 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47212500 1872.2342 10295.2552 6830.7675 80.1500 -68065.7551 -374.3586 0.0000 0.0000 22166.0589 -27195.6479 313.2882 -49361.7068 -27020.9326 310.6765 -27.8815 15.7100 310516.0943 1.5632 1.8346 LDB: ============= START OF LOAD BALANCING ============== 40219 LDB: ============== END OF LOAD BALANCING =============== 40219 LDB: =============== DONE WITH MIGRATION ================ 40219 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40219.3 LDB: Largest compute 1194 load 0.043326 is 14.4% of average load 0.300176 LDB: Average compute 0.010240 is 3.4% of average load 0.300176 LDB: TIME 40219.3 LOAD: AVG 0.300176 MAX 0.330552 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40219.3 LOAD: AVG 0.300176 MAX 0.330552 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40219.3 LOAD: AVG 0.300176 MAX 0.316574 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40219.3 LDB: =============== DONE WITH MIGRATION ================ 40219.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47213000 -537.951 239.17 302.068 239.17 -416.329 -77.6693 302.068 -77.6693 -519.582 GPRESSURE: 47213000 -515.038 30.5066 256.346 148.519 -430.669 -139.099 51.9731 -11.7166 -417.787 PRESSAVG: 47213000 -7.23916 -7.35865 -5.85622 -7.35865 -10.0419 -8.33305 -5.85622 -8.33305 -27.7243 GPRESSAVG: 47213000 -7.53494 -6.08498 -6.40829 -8.25782 -9.18319 -6.56159 -6.39711 -8.06109 -26.7143 TIMING: 47213000 CPU: 40219.5, 0.00853905/step Wall: 40219.5, 0.00853906/step, 6.61065 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47213000 1914.4740 10334.4321 6886.8585 77.4857 -67662.0931 -733.4765 0.0000 0.0000 21860.6040 -27321.7153 308.9710 -49182.3193 -27140.8375 309.6286 -491.2873 -454.4982 311569.8162 -15.0018 -14.4775 PRESSURE: 47213500 528.503 -426.072 72.0798 -426.072 459.955 -341.768 72.0798 -341.768 -50.6422 GPRESSURE: 47213500 668.247 -419.059 83.2757 -346.552 371.763 -332.66 187.817 -182.414 -45.7975 PRESSAVG: 47213500 0.811928 -17.0955 1.04954 -17.0955 26.6504 3.80974 1.04954 3.80974 -4.44096 GPRESSAVG: 47213500 2.85557 -17.1643 0.335888 -18.1667 25.9689 3.1232 2.44873 5.53902 -2.63026 TIMING: 47213500 CPU: 40223.8, 0.00848318/step Wall: 40223.8, 0.00848318/step, 6.56622 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47213500 1849.5573 10265.5606 6786.3247 92.3863 -68085.2257 -429.2463 0.0000 0.0000 21808.1440 -27712.4990 308.2295 -49520.6430 -27537.1199 309.2656 312.6052 331.4041 311660.2061 7.6738 8.7314 PRESSURE: 47214000 -857.554 -48.7482 182.593 -48.7482 -911.677 178.351 182.593 178.351 -533.706 GPRESSURE: 47214000 -898.498 -85.0096 182.784 28.804 -698.883 283.017 368.395 122.859 -622.584 PRESSAVG: 47214000 -4.3673 -14.3023 -25.6218 -14.3023 6.99834 30.9222 -25.6218 30.9222 23.8571 GPRESSAVG: 47214000 -6.55325 -12.1633 -22.9856 -15.0798 6.35243 31.4884 -28.74 29.3497 24.5246 TIMING: 47214000 CPU: 40228, 0.00847802/step Wall: 40228, 0.00847802/step, 6.56104 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47214000 1933.4196 10160.0622 6783.0759 65.3244 -67665.0788 -725.4471 0.0000 0.0000 21808.4433 -27640.2005 308.2337 -49448.6438 -27473.0416 307.6931 -767.6457 -739.9882 312720.2001 8.8294 8.1079 LDB: ============= START OF LOAD BALANCING ============== 40232.5 LDB: ============== END OF LOAD BALANCING =============== 40232.5 LDB: =============== DONE WITH MIGRATION ================ 40232.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40232.9 LDB: Largest compute 145 load 0.046687 is 15.5% of average load 0.300410 LDB: Average compute 0.010234 is 3.4% of average load 0.300410 LDB: TIME 40232.9 LOAD: AVG 0.30041 MAX 0.323635 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40232.9 LOAD: AVG 0.30041 MAX 0.323635 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40232.9 LOAD: AVG 0.30041 MAX 0.316866 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40232.9 LDB: =============== DONE WITH MIGRATION ================ 40232.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47214500 13.0993 166.902 174.523 166.902 -454.348 -201.804 174.523 -201.804 384.522 GPRESSURE: 47214500 -1.34369 234.486 95.8324 -64.7864 -391.395 -247.612 81.8537 -232.217 347.529 PRESSAVG: 47214500 -34.2454 33.3284 58.1458 33.3284 39.8869 55.7927 58.1458 55.7927 -5.1723 GPRESSAVG: 47214500 -33.7827 31.6805 57.827 33.3678 40.6988 54.2828 58.854 52.9298 -5.32967 TIMING: 47214500 CPU: 40232.3, 0.00851212/step Wall: 40232.3, 0.00851212/step, 6.58625 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47214500 1844.0660 10154.9119 6805.3396 78.7926 -67526.8379 -743.5604 0.0000 0.0000 21775.5879 -27611.7004 307.7694 -49387.2883 -27437.0943 308.0946 -18.9092 -15.0698 311225.0536 0.1564 0.5288 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 446.377 -77.5649 -101.328 -77.5649 -464.004 100.063 -101.328 100.063 -470.135 GPRESSURE: 47215000 501.139 -119.421 -94.9507 -195.959 -318.457 90.3756 44.87 -6.90431 -606.7 PRESSAVG: 47215000 -55.7868 11.4739 9.92535 11.4739 42.1931 8.73817 9.92535 8.73817 8.79803 GPRESSAVG: 47215000 -57.0757 9.02361 9.79545 11.913 44.167 8.99885 9.66146 10.7913 7.11446 TIMING: 47215000 CPU: 40236.6, 0.00855728/step Wall: 40236.6, 0.00855728/step, 6.62001 hours remaining, 3875.371094 MB of memory 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 1874.0178 10369.9223 6780.4716 83.6640 -67513.4323 -742.7052 0.0000 0.0000 21985.1989 -27162.8629 310.7319 -49148.0618 -26996.5579 309.6545 -162.5875 -141.3394 311559.5344 -1.5986 -1.9314 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47215000 PRESSURE: 47215500 -47.6049 67.9603 -183.235 67.9603 -464.815 -361.033 -183.235 -361.033 -93.2977 GPRESSURE: 47215500 13.8689 146.437 -97.3797 -153.438 -431.841 -174.913 -202.276 -235.971 -108.101 PRESSAVG: 47215500 -11.3262 -14.7248 10.0462 -14.7248 -7.7781 -23.4519 10.0462 -23.4519 -1.96496 GPRESSAVG: 47215500 -11.4922 -16.1281 8.40227 -15.1928 -7.11824 -22.2578 9.31728 -23.6136 -0.717109 TIMING: 47215500 CPU: 40240.8, 0.00841307/step Wall: 40240.8, 0.00841306/step, 6.50727 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47215500 1881.1934 10499.4183 6818.1668 79.6108 -67688.7266 -637.1241 0.0000 0.0000 21979.8385 -27067.6229 310.6562 -49047.4614 -26895.8549 311.6505 -201.9058 -175.3576 311725.6843 -7.0231 -6.4425 LDB: ============= START OF LOAD BALANCING ============== 40246.1 LDB: ============== END OF LOAD BALANCING =============== 40246.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40246.1 LDB: ============= START OF LOAD BALANCING ============== 40246.4 LDB: Largest compute 145 load 0.041581 is 13.9% of average load 0.299689 LDB: Average compute 0.010235 is 3.4% of average load 0.299689 LDB: TIME 40246.5 LOAD: AVG 0.299689 MAX 0.330258 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40246.5 LOAD: AVG 0.299689 MAX 0.330258 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40246.5 LOAD: AVG 0.299689 MAX 0.315932 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40246.5 LDB: =============== DONE WITH MIGRATION ================ 40246.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47216000 475.449 91.2682 -121.386 91.2682 -17.5202 -389.484 -121.386 -389.484 -870.321 GPRESSURE: 47216000 401.777 -148.288 -146.101 -151.242 -52.3636 -529.245 -120.226 -322.049 -790.627 PRESSAVG: 47216000 -52.5481 -25.8704 27.7713 -25.8704 86.7613 -48.8519 27.7713 -48.8519 17.1868 GPRESSAVG: 47216000 -54.3911 -26.8263 27.8739 -24.9063 88.1477 -50.1642 27.102 -49.1128 19.5514 TIMING: 47216000 CPU: 40245, 0.00845928/step Wall: 40245, 0.00845928/step, 6.54185 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47216000 1856.2127 10387.5007 6848.6422 88.4782 -67600.2627 -552.2724 0.0000 0.0000 22016.4036 -26955.2977 311.1730 -48971.7012 -26776.9892 310.5506 -137.4642 -147.0711 311672.1451 17.1333 17.7693 PRESSURE: 47216500 -209.908 -68.0165 -93.5306 -68.0165 260.564 338.168 -93.5306 338.168 -116.456 GPRESSURE: 47216500 -103.624 -47.2664 -85.3632 -68.6553 294.663 350.452 -174.897 138.427 -195.547 PRESSAVG: 47216500 41.0363 -36.8195 -6.60144 -36.8195 -1.08191 -61.7307 -6.60144 -61.7307 24.5797 GPRESSAVG: 47216500 40.773 -35.8845 -7.07952 -40.8452 -2.1545 -61.3563 -8.07063 -62.3252 23.0485 TIMING: 47216500 CPU: 40249.2, 0.00847606/step Wall: 40249.2, 0.00847606/step, 6.55364 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47216500 1871.6443 10390.0645 6877.9070 79.8128 -67701.2649 -570.0180 0.0000 0.0000 21995.3223 -27056.5321 310.8750 -49051.8544 -26890.4028 311.6374 -21.9331 -1.5027 311642.7782 21.5114 20.5557 PRESSURE: 47217000 -129.648 62.8805 -390.179 62.8805 111.484 90.9473 -390.179 90.9473 -166.928 GPRESSURE: 47217000 -147.462 94.6812 -356.704 140.164 111.797 240.199 -256.903 -10.9 -161.989 PRESSAVG: 47217000 34.3591 -19.6182 -40.2412 -19.6182 -13.7731 -29.7945 -40.2412 -29.7945 2.01118 GPRESSAVG: 47217000 33.6783 -18.4227 -41.4991 -20.9895 -15.4909 -29.3089 -40.07 -30.8825 1.25471 TIMING: 47217000 CPU: 40253.5, 0.00851515/step Wall: 40253.5, 0.00851515/step, 6.58268 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47217000 1839.9830 10394.9170 6814.6694 105.1028 -67634.5918 -688.0861 0.0000 0.0000 21931.6279 -27236.3779 309.9748 -49168.0058 -27066.5412 310.6759 -61.6971 -65.8842 311683.1923 7.5324 6.4807 PRESSURE: 47217500 -120.829 -91.5397 -31.698 -91.5397 -43.386 86.4523 -31.698 86.4523 197.64 GPRESSURE: 47217500 -106.128 -2.08026 -30.8319 -237.513 6.30495 102.835 -148.434 -12.7018 146.398 PRESSAVG: 47217500 12.9404 -91.9157 -17.4 -91.9157 20.8044 -8.09129 -17.4 -8.09129 -45.5301 GPRESSAVG: 47217500 12.2253 -92.208 -17.3943 -90.6031 20.6201 -7.07274 -17.9241 -6.02265 -43.4816 TIMING: 47217500 CPU: 40257.8, 0.00854209/step Wall: 40257.8, 0.00854209/step, 6.60233 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47217500 1852.1214 10338.8892 6825.8764 97.8944 -67517.1581 -800.1271 0.0000 0.0000 22052.6764 -27149.8274 311.6856 -49202.5038 -26967.4444 310.6822 11.1414 15.5253 312235.0542 -3.9285 -3.5454 LDB: ============= START OF LOAD BALANCING ============== 40259.7 LDB: ============== END OF LOAD BALANCING =============== 40259.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40259.7 LDB: ============= START OF LOAD BALANCING ============== 40260.1 LDB: Largest compute 1414 load 0.046439 is 15.5% of average load 0.299307 LDB: Average compute 0.010209 is 3.4% of average load 0.299307 LDB: TIME 40260.1 LOAD: AVG 0.299307 MAX 0.332803 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40260.1 LOAD: AVG 0.299307 MAX 0.332803 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40260.1 LOAD: AVG 0.299307 MAX 0.315243 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40260.1 LDB: =============== DONE WITH MIGRATION ================ 40260.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47218000 -113.647 41.0087 -340.489 41.0087 868.122 122.057 -340.489 122.057 424.303 GPRESSURE: 47218000 -11.6516 5.9045 -194.029 126.776 817.435 188.295 -67.9546 0.663544 424.717 PRESSAVG: 47218000 -34.4164 -16.2554 -10.8208 -16.2554 23.4106 -16.5444 -10.8208 -16.5444 -24.1074 GPRESSAVG: 47218000 -33.8124 -13.1974 -12.6094 -17.7209 24.1376 -16.4385 -9.64436 -17.2744 -24.3652 TIMING: 47218000 CPU: 40262, 0.00844499/step Wall: 40262, 0.00844499/step, 6.5261 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47218000 1847.0592 10270.4744 6830.6272 77.4964 -67772.5521 -504.7311 0.0000 0.0000 22038.7810 -27212.8450 311.4893 -49251.6260 -27043.4781 311.4395 392.9258 410.1666 311514.6918 -11.7044 -11.3466 PRESSURE: 47218500 704.41 110.348 -100.285 110.348 289.863 -105.172 -100.285 -105.172 628.296 GPRESSURE: 47218500 673.187 48.0087 -26.1671 159.626 225.655 -15.9055 -142.613 -235.134 681.623 PRESSAVG: 47218500 -72.7312 -8.07903 -48.1796 -8.07903 9.47953 67.1328 -48.1796 67.1328 -19.1362 GPRESSAVG: 47218500 -72.5491 -6.9994 -46.3223 -7.02592 9.91892 66.4536 -46.9212 65.1726 -16.5738 TIMING: 47218500 CPU: 40266.2, 0.00838082/step Wall: 40266.2, 0.00838082/step, 6.47535 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47218500 1835.5378 10384.3168 6804.0553 91.0070 -67785.1137 -642.2776 0.0000 0.0000 21921.9916 -27390.4826 309.8386 -49312.4742 -27227.4102 310.6069 540.8563 526.8219 311715.8655 -27.4626 -26.4013 PRESSURE: 47219000 -545.016 -5.81515 -127.692 -5.81515 269.11 -13.9883 -127.692 -13.9883 264.331 GPRESSURE: 47219000 -493.734 15.1833 -110.161 -49.6299 348.612 -102.436 -231.648 -118.128 241.523 PRESSAVG: 47219000 -44.0847 -47.6022 -11.9936 -47.6022 38.9401 9.75486 -11.9936 9.75486 -4.48882 GPRESSAVG: 47219000 -43.3605 -48.6823 -12.168 -46.7562 38.7016 9.51032 -13.1702 9.04297 -5.33691 TIMING: 47219000 CPU: 40270.4, 0.00844586/step Wall: 40270.4, 0.00844587/step, 6.52443 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47219000 1878.1990 10494.0504 6876.8565 72.5180 -67970.1824 -507.5062 0.0000 0.0000 21773.2003 -27382.8644 307.7356 -49156.0648 -27226.8459 309.3107 -3.8582 32.1334 310733.9476 -3.2112 -3.3319 LDB: ============= START OF LOAD BALANCING ============== 40273.2 LDB: ============== END OF LOAD BALANCING =============== 40273.2 LDB: =============== DONE WITH MIGRATION ================ 40273.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40273.6 LDB: Largest compute 130 load 0.043414 is 14.5% of average load 0.299123 LDB: Average compute 0.010221 is 3.4% of average load 0.299123 LDB: TIME 40273.6 LOAD: AVG 0.299123 MAX 0.32342 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40273.6 LOAD: AVG 0.299123 MAX 0.32342 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40273.6 LOAD: AVG 0.299123 MAX 0.315052 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40273.6 LDB: =============== DONE WITH MIGRATION ================ 40273.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47219500 298.96 -557.752 -37.267 -557.752 168.923 -13.1384 -37.267 -13.1384 617.903 GPRESSURE: 47219500 201.747 -459.486 1.16506 -301.046 267.896 59.4968 -202.957 -44.7838 672.41 PRESSAVG: 47219500 -47.0114 -50.0129 -15.1117 -50.0129 31.4897 -3.27996 -15.1117 -3.27996 -17.3775 GPRESSAVG: 47219500 -47.0824 -51.2556 -13.8188 -49.1721 31.1085 -2.80021 -17.0363 -3.26215 -15.0304 TIMING: 47219500 CPU: 40274.6, 0.00848867/step Wall: 40274.6, 0.00848867/step, 6.55632 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47219500 1855.2106 10537.4861 6848.0058 82.7588 -67995.7003 -418.3293 0.0000 0.0000 21921.1348 -27169.4334 309.8265 -49090.5682 -27000.3589 310.5132 361.9285 380.6845 311488.7097 -10.9664 -10.3348 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 -317.239 -103.266 -55.363 -103.266 -356.346 62.8716 -55.363 62.8716 58.0756 GPRESSURE: 47220000 -275.359 -211.731 48.4465 -257.624 -323.501 -60.6134 86.843 -39.1752 16.175 PRESSAVG: 47220000 13.39 -41.2048 85.8488 -41.2048 3.37168 -32.1358 85.8488 -32.1358 -0.889127 GPRESSAVG: 47220000 15.7682 -39.4606 86.52 -41.9479 3.71949 -31.0651 87.1243 -31.3829 -1.3384 TIMING: 47220000 CPU: 40278.9, 0.00847626/step Wall: 40278.9, 0.00847626/step, 6.54556 hours remaining, 3875.371094 MB of memory 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 1868.8988 10274.0436 6803.6843 79.1967 -67703.9402 -605.9684 0.0000 0.0000 21980.1071 -27303.9780 310.6600 -49284.0852 -27132.9870 311.3146 -205.1698 -194.2281 311373.7060 5.2909 6.0498 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47220000 PRESSURE: 47220500 -480.83 292.918 -41.8644 292.918 114.839 -55.8166 -41.8644 -55.8166 -557.778 GPRESSURE: 47220500 -554.734 335.458 115.61 152.477 167.306 -195.056 -63.893 -134.971 -499.509 PRESSAVG: 47220500 -16.0479 5.88085 -47.524 5.88085 -0.373573 35.0908 -47.524 35.0908 2.28457 GPRESSAVG: 47220500 -17.7902 3.60045 -47.5492 5.86613 -0.435446 35.8234 -48.4242 32.8436 4.12092 TIMING: 47220500 CPU: 40283.1, 0.00844836/step Wall: 40283.1, 0.00844836/step, 6.52283 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47220500 1900.9099 10400.7518 6799.2292 96.6692 -67717.1840 -704.8713 0.0000 0.0000 22029.2314 -27195.2638 311.3543 -49224.4952 -27027.4840 310.8294 -307.9229 -295.6456 310227.2723 -4.7123 -4.7016 LDB: ============= START OF LOAD BALANCING ============== 40286.8 LDB: ============== END OF LOAD BALANCING =============== 40286.8 LDB: =============== DONE WITH MIGRATION ================ 40286.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40287.1 LDB: Largest compute 1414 load 0.049083 is 16.3% of average load 0.300356 LDB: Average compute 0.010254 is 3.4% of average load 0.300356 LDB: TIME 40287.1 LOAD: AVG 0.300356 MAX 0.321981 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40287.1 LOAD: AVG 0.300356 MAX 0.321981 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40287.1 LOAD: AVG 0.300356 MAX 0.316873 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40287.1 LDB: =============== DONE WITH MIGRATION ================ 40287.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47221000 -818.663 36.1915 166.28 36.1915 -840.769 340.023 166.28 340.023 -50.2227 GPRESSURE: 47221000 -766.979 63.744 82.3707 -108.151 -787.568 250.95 189.14 336.558 -49.1704 PRESSAVG: 47221000 -23.3597 -7.29023 -7.12202 -7.29023 40.3912 -26.3009 -7.12202 -26.3009 8.46538 GPRESSAVG: 47221000 -22.5522 -7.3312 -8.38295 -7.92136 39.6356 -26.0256 -5.65678 -26.2764 8.00543 TIMING: 47221000 CPU: 40287.3, 0.00845333/step Wall: 40287.3, 0.00845333/step, 6.5255 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47221000 1946.5682 10391.0187 6769.3037 87.4550 -67715.7961 -646.2980 0.0000 0.0000 22110.9991 -27056.7495 312.5100 -49167.7486 -26894.1599 311.3463 -569.8849 -534.5725 310766.1639 8.4989 8.3630 PRESSURE: 47221500 58.2069 -233.878 171.27 -233.878 466.877 51.5864 171.27 51.5864 543.148 GPRESSURE: 47221500 58.5173 -225.192 158.709 -390.786 535.727 172.238 161.008 175.424 473.94 PRESSAVG: 47221500 -68.8134 -26.1938 6.06125 -26.1938 24.4932 -20.4168 6.06125 -20.4168 -47.877 GPRESSAVG: 47221500 -69.3359 -24.0974 6.38971 -23.9754 22.9062 -20.7439 4.92321 -19.4414 -47.2598 TIMING: 47221500 CPU: 40291.6, 0.00846812/step Wall: 40291.6, 0.00846812/step, 6.53574 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47221500 1857.9260 10392.3423 6776.6751 69.3491 -67848.0345 -621.3798 0.0000 0.0000 22206.4070 -27166.7147 313.8584 -49373.1217 -27001.8732 311.9070 356.0774 356.0615 309856.7362 -30.7324 -31.2298 PRESSURE: 47222000 269.76 327.759 -225.131 327.759 -430.447 -123.884 -225.131 -123.884 25.7846 GPRESSURE: 47222000 224.528 284.37 -181.601 235.06 -363.92 -152.822 -169.682 -92.6992 120.139 PRESSAVG: 47222000 14.7586 -16.2971 64.7505 -16.2971 51.0098 17.175 64.7505 17.175 5.27092 GPRESSAVG: 47222000 14.2832 -16.5124 65.5645 -16.6884 53.1785 16.734 65.3362 15.264 4.70667 TIMING: 47222000 CPU: 40295.8, 0.00848296/step Wall: 40295.8, 0.00848296/step, 6.54602 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47222000 1856.4212 10350.2388 6799.9846 77.0357 -67831.8870 -586.7341 0.0000 0.0000 21932.4130 -27402.5277 309.9859 -49334.9407 -27236.6319 310.6406 -44.9677 -6.4175 310983.3985 23.6798 24.0561 LDB: ============= START OF LOAD BALANCING ============== 40300.3 LDB: ============== END OF LOAD BALANCING =============== 40300.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40300.3 LDB: ============= START OF LOAD BALANCING ============== 40300.7 LDB: Largest compute 1414 load 0.049398 is 16.5% of average load 0.300216 LDB: Average compute 0.010223 is 3.4% of average load 0.300216 LDB: TIME 40300.7 LOAD: AVG 0.300216 MAX 0.325723 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40300.7 LOAD: AVG 0.300216 MAX 0.325723 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40300.7 LOAD: AVG 0.300216 MAX 0.316335 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40300.7 LDB: =============== DONE WITH MIGRATION ================ 40300.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47222500 -753.926 -199.799 -224.694 -199.799 -337.118 141.188 -224.694 141.188 -65.341 GPRESSURE: 47222500 -725.859 -392.074 -223.028 -295.296 -251.513 -43.5801 -291.627 -84.7589 -130.155 PRESSAVG: 47222500 2.73842 -17.8925 35.0208 -17.8925 -8.19768 -42.56 35.0208 -42.56 1.00203 GPRESSAVG: 47222500 3.615 -17.5015 34.7281 -19.5417 -8.45281 -42.672 36.5557 -41.1858 1.14494 TIMING: 47222500 CPU: 40300, 0.00846183/step Wall: 40300, 0.00846183/step, 6.52854 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47222500 1865.2754 10249.0335 6840.4017 100.2559 -67625.7091 -645.1164 0.0000 0.0000 21932.6040 -27283.2550 309.9886 -49215.8589 -27113.7180 310.4360 -385.4619 -369.1756 312947.5138 -1.4857 -1.2310 PRESSURE: 47223000 184.364 120.75 -233.507 120.75 -191.663 201.473 -233.507 201.473 34.9159 GPRESSURE: 47223000 125.279 196.993 -323.652 135.194 -135.472 182.582 -326.887 408.47 102.428 PRESSAVG: 47223000 28.1843 8.64968 49.7931 8.64968 -6.3694 -39.7938 49.7931 -39.7938 -15.2067 GPRESSAVG: 47223000 28.8048 8.27399 51.4953 9.41895 -6.59255 -39.8921 49.6364 -38.8173 -15.249 TIMING: 47223000 CPU: 40304.3, 0.00846334/step Wall: 40304.3, 0.00846334/step, 6.52853 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47223000 1867.2211 10309.2026 6873.4095 80.4186 -67771.1086 -388.3760 0.0000 0.0000 21840.4008 -27188.8321 308.6854 -49029.2329 -27020.5159 310.0271 9.2057 30.7452 312600.6859 2.2027 2.3211 PRESSURE: 47223500 -207.957 -272.142 355.327 -272.142 -360.038 260.944 355.327 260.944 123.953 GPRESSURE: 47223500 -281.773 -176.258 164.315 -128.268 -238.042 234.85 278.095 407.948 140.879 PRESSAVG: 47223500 8.62773 -1.20891 84.7172 -1.20891 -55.2388 12.6188 84.7172 12.6188 -25.4249 GPRESSAVG: 47223500 10.0274 0.385458 82.7697 -0.670831 -55.8458 12.4264 84.1552 11.8215 -25.0891 TIMING: 47223500 CPU: 40308.5, 0.0085323/step Wall: 40308.5, 0.0085323/step, 6.58054 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47223500 1883.8199 10319.4974 6807.6461 89.4634 -67794.7061 -602.7960 0.0000 0.0000 21859.7996 -27437.2757 308.9596 -49297.0753 -27271.1457 310.6164 -148.0140 -126.3118 311432.7011 -24.0120 -23.6359 LDB: ============= START OF LOAD BALANCING ============== 40313.9 LDB: ============== END OF LOAD BALANCING =============== 40313.9 LDB: =============== DONE WITH MIGRATION ================ 40313.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40314.2 LDB: Largest compute 145 load 0.043529 is 14.6% of average load 0.298962 LDB: Average compute 0.010221 is 3.4% of average load 0.298962 LDB: TIME 40314.2 LOAD: AVG 0.298962 MAX 0.321543 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40314.2 LOAD: AVG 0.298962 MAX 0.321543 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40314.3 LOAD: AVG 0.298962 MAX 0.315294 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40314.3 LDB: =============== DONE WITH MIGRATION ================ 40314.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47224000 -187.343 350.732 157.807 350.732 -560.04 194.097 157.807 194.097 110.928 GPRESSURE: 47224000 -131.777 279.035 114.552 144.886 -465.054 24.3953 76.6752 269.277 6.95472 PRESSAVG: 47224000 31.2517 46.9543 13.8412 46.9543 9.95339 18.7364 13.8412 18.7364 -11.8393 GPRESSAVG: 47224000 31.2442 46.2421 15.6737 46.359 10.4029 20.3445 14.8145 18.6519 -11.1024 TIMING: 47224000 CPU: 40312.8, 0.00851251/step Wall: 40312.8, 0.00851251/step, 6.56409 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47224000 1859.8383 10364.7817 6813.3559 93.8139 -67808.1430 -578.8859 0.0000 0.0000 22033.1407 -27222.0984 311.4095 -49255.2391 -27047.5318 310.3190 -212.1515 -196.6254 310999.2086 9.7886 10.1816 PRESSURE: 47224500 263.722 155.27 -428.763 155.27 803.555 -120.123 -428.763 -120.123 -366.347 GPRESSURE: 47224500 327.832 115.638 -394.303 192.676 777.113 -101.001 -345.403 -88.4947 -258.366 PRESSAVG: 47224500 -11.3202 53.8761 -15.2292 53.8761 15.7885 1.52579 -15.2292 1.52579 6.50608 GPRESSAVG: 47224500 -10.8179 54.708 -16.0344 51.4477 15.5348 1.14495 -15.8856 1.2882 6.18864 TIMING: 47224500 CPU: 40317, 0.00844609/step Wall: 40317, 0.00844609/step, 6.5117 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47224500 1901.1996 10292.2242 6828.1842 87.0609 -67896.9356 -481.2420 0.0000 0.0000 21962.2341 -27307.2748 310.4074 -49269.5089 -27136.3556 310.7280 233.6431 282.1932 310021.0062 3.6581 3.6352 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 -252.463 -25.8582 256.471 -25.8582 -303.236 -64.3365 256.471 -64.3365 390.368 GPRESSURE: 47225000 -76.9525 63.2779 199.652 -63.8017 -291.615 83.745 140.322 -22.2125 191.23 PRESSAVG: 47225000 16.8676 -22.93 60.0717 -22.93 36.5309 19.8555 60.0717 19.8555 10.534 GPRESSAVG: 47225000 17.0703 -21.5844 62.7692 -20.9045 37.0604 19.3205 57.9025 21.0456 10.5514 TIMING: 47225000 CPU: 40321.3, 0.00846552/step Wall: 40321.3, 0.00846552/step, 6.5255 hours remaining, 3875.371094 MB of memory 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 1824.9993 10265.1905 6855.1825 88.4281 -67508.0407 -780.5145 0.0000 0.0000 22091.7559 -27162.9989 312.2380 -49254.7548 -26981.6819 310.8992 -55.1103 -59.1125 311581.1170 21.3108 21.5607 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47225000 PRESSURE: 47225500 208.924 -323.021 -282.392 -323.021 134.403 -152.059 -282.392 -152.059 485.618 GPRESSURE: 47225500 166.383 -305.299 -307.397 -188.442 186.524 -215.472 -84.5622 -107.377 574.745 PRESSAVG: 47225500 4.96146 -15.0149 -15.8601 -15.0149 -36.8524 -13.9921 -15.8601 -13.9921 25.9199 GPRESSAVG: 47225500 3.8164 -15.9317 -15.4517 -16.419 -37.244 -14.1165 -15.1049 -13.9041 26.5544 TIMING: 47225500 CPU: 40325.5, 0.00846559/step Wall: 40325.5, 0.00846559/step, 6.52438 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47225500 1936.0126 10190.1392 6826.3601 98.1938 -67617.8129 -571.4031 0.0000 0.0000 22039.4811 -27099.0292 311.4991 -49138.5103 -26937.9056 310.5568 276.3150 309.2174 311575.6621 -1.9903 -2.2910 LDB: ============= START OF LOAD BALANCING ============== 40327.5 LDB: ============== END OF LOAD BALANCING =============== 40327.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40327.5 LDB: ============= START OF LOAD BALANCING ============== 40327.8 LDB: Largest compute 2939 load 0.042520 is 14.2% of average load 0.299427 LDB: Average compute 0.010194 is 3.4% of average load 0.299427 LDB: TIME 40327.8 LOAD: AVG 0.299427 MAX 0.322173 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40327.8 LOAD: AVG 0.299427 MAX 0.322173 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40327.8 LOAD: AVG 0.299427 MAX 0.315466 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40327.8 LDB: =============== DONE WITH MIGRATION ================ 40327.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47226000 -831.797 -177.359 -504.045 -177.359 -385.795 411.458 -504.045 411.458 506.653 GPRESSURE: 47226000 -709.065 -373.819 -482.543 -132.241 -300.816 257.751 -398.342 406.252 404.416 PRESSAVG: 47226000 2.85091 15.2568 -32.1401 15.2568 -8.89687 41.041 -32.1401 41.041 -17.7111 GPRESSAVG: 47226000 5.09788 14.8277 -33.0443 17.0121 -10.8818 40.8941 -31.9428 39.7867 -17.3093 TIMING: 47226000 CPU: 40329.7, 0.00849799/step Wall: 40329.7, 0.00849799/step, 6.54817 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47226000 1843.0144 10219.4024 6847.3736 82.5066 -68036.1621 -369.3897 0.0000 0.0000 22060.3780 -27352.8769 311.7945 -49413.2549 -27180.4897 310.2932 -236.9796 -201.8215 311195.0976 -7.9190 -7.6977 PRESSURE: 47226500 -68.9049 -414.537 -117.89 -414.537 387.953 38.632 -117.89 38.632 149.088 GPRESSURE: 47226500 16.4084 -263.066 -142.49 -238.161 392.171 -54.6413 -44.8339 76.4985 187.097 PRESSAVG: 47226500 -3.90188 15.7587 17.1113 15.7587 -42.1198 53.6261 17.1113 53.6261 -13.4198 GPRESSAVG: 47226500 -4.17568 18.5807 16.9835 14.0649 -41.2694 52.995 18.4131 53.9545 -12.3687 TIMING: 47226500 CPU: 40333.9, 0.00841671/step Wall: 40333.9, 0.00841671/step, 6.48437 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47226500 1868.2686 10236.7411 6816.1785 77.9010 -67783.4269 -558.4575 0.0000 0.0000 21884.5898 -27458.2054 309.3100 -49342.7952 -27283.8234 309.8623 156.0452 198.5590 309094.7034 -19.8138 -19.2712 PRESSURE: 47227000 514.786 -48.6089 -535.346 -48.6089 -229.77 288.937 -535.346 288.937 316.336 GPRESSURE: 47227000 385.159 50.2966 -493.63 19.887 -162.668 355.595 -418.68 175.031 436.726 PRESSAVG: 47227000 8.95376 7.96845 9.81351 7.96845 -18.7217 10.5797 9.81351 10.5797 4.54827 GPRESSAVG: 47227000 9.62059 8.68504 9.75572 8.79469 -19.0446 12.8528 10.5208 9.02675 5.08249 TIMING: 47227000 CPU: 40338.2, 0.00847629/step Wall: 40338.2, 0.00847629/step, 6.52909 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47227000 1908.3754 10418.3408 6837.8589 87.3771 -67916.2362 -415.6981 0.0000 0.0000 21970.2751 -27109.7071 310.5210 -49079.9822 -26940.5564 309.9636 200.4507 219.7388 310060.8934 -1.7399 -1.4472 LDB: ============= START OF LOAD BALANCING ============== 40341 LDB: ============== END OF LOAD BALANCING =============== 40341 LDB: =============== DONE WITH MIGRATION ================ 40341 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40341.3 LDB: Largest compute 1414 load 0.041618 is 13.9% of average load 0.300225 LDB: Average compute 0.010228 is 3.4% of average load 0.300225 LDB: TIME 40341.3 LOAD: AVG 0.300225 MAX 0.321947 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40341.3 LOAD: AVG 0.300225 MAX 0.321947 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40341.3 LOAD: AVG 0.300225 MAX 0.316464 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40341.3 LDB: =============== DONE WITH MIGRATION ================ 40341.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47227500 54.6409 303.456 137.73 303.456 372.362 -100.42 137.73 -100.42 -215.526 GPRESSURE: 47227500 186.986 209.478 -58.1125 -53.8114 211.418 -120.731 375.983 162.43 -141.276 PRESSAVG: 47227500 12.3414 -40.1442 -13.3133 -40.1442 -43.2609 14.5812 -13.3133 14.5812 12.1457 GPRESSAVG: 47227500 11.6121 -40.1398 -13.4709 -39.8343 -44.1204 12.8206 -13.3752 16.3486 12.8424 TIMING: 47227500 CPU: 40342.4, 0.00848083/step Wall: 40342.4, 0.00848083/step, 6.53142 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47227500 1894.0679 10364.1254 6873.9475 87.0045 -67560.2289 -673.4959 0.0000 0.0000 21886.8678 -27127.7117 309.3422 -49014.5795 -26963.6019 311.1468 70.4923 85.7092 310788.9154 -6.2580 -6.5553 PRESSURE: 47228000 -342.336 -62.4714 335.716 -62.4714 306.305 -11.2894 335.716 -11.2894 -696.56 GPRESSURE: 47228000 -173.111 -141.215 175.83 -139.728 68.7147 -48.4764 184.009 -77.4565 -522.173 PRESSAVG: 47228000 69.7695 2.64072 11.8754 2.64072 -48.9306 45.0601 11.8754 45.0601 26.3381 GPRESSAVG: 47228000 67.4744 2.605 10.8996 4.37908 -46.8542 43.7984 13.7269 43.9379 27.2212 TIMING: 47228000 CPU: 40346.7, 0.00848332/step Wall: 40346.7, 0.00848332/step, 6.53216 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47228000 1877.4172 10459.7783 6848.8865 86.2266 -67244.5069 -972.7842 0.0000 0.0000 21975.0099 -26969.9727 310.5879 -48944.9826 -26798.6933 311.8788 -244.1970 -208.8567 310707.0280 15.7257 15.9471 PRESSURE: 47228500 78.9914 -40.5602 -278.157 -40.5602 -370.205 -127.571 -278.157 -127.571 -350.718 GPRESSURE: 47228500 -144.835 -185.209 -177.975 -77.473 -281.549 -201.734 -208.378 -226.538 -107.603 PRESSAVG: 47228500 30.9866 -3.65891 43.0612 -3.65891 -36.7205 41.9784 43.0612 41.9784 13.821 GPRESSAVG: 47228500 30.5436 -3.95148 41.6901 -2.3403 -36.5061 41.6363 43.3785 45.1476 12.7335 TIMING: 47228500 CPU: 40350.9, 0.00846096/step Wall: 40350.9, 0.00846097/step, 6.51377 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47228500 1894.9523 10256.1289 6828.7264 83.6214 -67519.7739 -674.9442 0.0000 0.0000 21924.0678 -27207.2213 309.8679 -49131.2891 -27043.9846 310.3832 -213.9770 -177.9958 311573.3841 2.6957 2.2570 LDB: ============= START OF LOAD BALANCING ============== 40354.5 LDB: ============== END OF LOAD BALANCING =============== 40354.5 LDB: =============== DONE WITH MIGRATION ================ 40354.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40354.9 LDB: Largest compute 1414 load 0.043981 is 14.6% of average load 0.300268 LDB: Average compute 0.010230 is 3.4% of average load 0.300268 LDB: TIME 40354.9 LOAD: AVG 0.300268 MAX 0.325476 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40354.9 LOAD: AVG 0.300268 MAX 0.325476 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40354.9 LOAD: AVG 0.300268 MAX 0.316717 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40354.9 LDB: =============== DONE WITH MIGRATION ================ 40354.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47229000 -4.77116 51.3665 567.167 51.3665 265.706 -249.803 567.167 -249.803 -127.317 GPRESSURE: 47229000 33.3608 -165.874 509.513 105.233 298.633 -369.966 610.25 -222.279 -184.36 PRESSAVG: 47229000 8.28564 8.91169 37.3316 8.91169 -17.1881 -4.23926 37.3316 -4.23926 12.3053 GPRESSAVG: 47229000 9.69609 9.72877 38.1227 7.12934 -17.7525 -4.75513 36.0931 -3.75035 11.9072 TIMING: 47229000 CPU: 40355.1, 0.00845349/step Wall: 40355.1, 0.00845349/step, 6.50684 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47229000 1892.4664 10319.9796 6845.3848 78.3610 -67676.4004 -505.9361 0.0000 0.0000 21983.7231 -27062.4216 310.7111 -49046.1447 -26889.2544 310.7871 44.5393 49.2113 311336.2467 1.1343 1.2836 PRESSURE: 47229500 1.9165 -166.996 241.512 -166.996 -884.348 591.057 241.512 591.057 99.4687 GPRESSURE: 47229500 -64.2639 -149.057 393.688 -192.906 -792.695 613.561 259.888 303.371 118.702 PRESSAVG: 47229500 55.6611 8.88143 109.172 8.88143 -51.3347 11.1828 109.172 11.1828 -0.993044 GPRESSAVG: 47229500 56.2026 9.12529 109.563 8.76956 -50.8807 10.8216 109.154 10.6311 -3.63994 TIMING: 47229500 CPU: 40359.3, 0.0084046/step Wall: 40359.3, 0.0084046/step, 6.46804 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47229500 1913.0440 10237.5082 6836.5727 86.4380 -67341.7697 -965.6123 0.0000 0.0000 21902.0974 -27331.7217 309.5574 -49233.8191 -27156.9371 309.7265 -260.9877 -246.0856 311298.0961 1.1111 0.5607 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 -395.158 -134.945 218.755 -134.945 -260.254 -62.7351 218.755 -62.7351 -397.922 GPRESSURE: 47230000 -358.784 -276.215 291.333 -125.273 -174.127 -213.461 282.921 -132.112 -479.486 PRESSAVG: 47230000 35.8238 -38.1623 31.1012 -38.1623 64.2486 32.6089 31.1012 32.6089 27.408 GPRESSAVG: 47230000 36.9302 -37.6524 29.6417 -37.4738 63.7519 32.0858 32.446 34.6517 27.3541 TIMING: 47230000 CPU: 40363.5, 0.00845361/step Wall: 40363.5, 0.00845361/step, 6.50459 hours remaining, 3875.371094 MB of memory 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 1885.8553 10376.4257 6869.9047 80.4009 -67601.5832 -748.7066 0.0000 0.0000 21796.4434 -27341.2597 308.0641 -49137.7031 -27178.1135 310.0924 -351.1115 -337.4654 310548.7410 42.4934 42.6788 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47230000 LDB: ============= START OF LOAD BALANCING ============== 40368.1 LDB: ============== END OF LOAD BALANCING =============== 40368.1 LDB: =============== DONE WITH MIGRATION ================ 40368.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40368.4 LDB: Largest compute 2939 load 0.044215 is 14.8% of average load 0.299105 LDB: Average compute 0.010222 is 3.4% of average load 0.299105 LDB: TIME 40368.4 LOAD: AVG 0.299105 MAX 0.324265 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40368.4 LOAD: AVG 0.299105 MAX 0.324265 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40368.4 LOAD: AVG 0.299105 MAX 0.315421 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40368.4 LDB: =============== DONE WITH MIGRATION ================ 40368.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47230500 -295.825 136.501 -29.6562 136.501 -685.238 188.725 -29.6562 188.725 -192.585 GPRESSURE: 47230500 -246.95 189.738 -186.462 -94.8572 -582.859 212.769 -28.167 323.781 -206.782 PRESSAVG: 47230500 76.4906 -37.7506 -0.883346 -37.7506 -136.851 -0.74933 -0.883345 -0.74933 -27.8519 GPRESSAVG: 47230500 76.7498 -36.9555 -1.49487 -36.7751 -135.597 0.256369 -1.55706 -1.14842 -26.8901 TIMING: 47230500 CPU: 40367.8, 0.00848399/step Wall: 40367.8, 0.00848399/step, 6.52678 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47230500 1856.9259 10263.4721 6807.9753 90.5599 -68213.9242 -376.5517 0.0000 0.0000 21975.1951 -27596.3475 310.5905 -49571.5426 -27417.4711 308.7276 -391.2161 -345.5302 310966.3795 -29.4040 -28.5790 PRESSURE: 47231000 -179.342 -98.4853 -129.477 -98.4853 133.885 134.795 -129.477 134.795 116.164 GPRESSURE: 47231000 -25.717 -57.0246 -177.945 92.26 124.95 48.9681 -285.879 186.751 32.3427 PRESSAVG: 47231000 46.5637 -1.38847 31.0136 -1.38847 -21.6837 66.8605 31.0136 66.8605 4.17649 GPRESSAVG: 47231000 46.9512 -0.688625 31.6276 -1.50922 -20.8519 67.6807 33.1963 69.5839 4.99375 TIMING: 47231000 CPU: 40372, 0.00842846/step Wall: 40372, 0.00842846/step, 6.48289 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47231000 1881.8370 10249.7106 6847.5432 89.9907 -67560.0799 -725.3851 0.0000 0.0000 21892.6975 -27323.6859 309.4246 -49216.3834 -27144.7061 309.6411 23.5691 43.8584 311456.0472 9.6855 10.3643 PRESSURE: 47231500 520.435 -112.252 197.653 -112.252 -396.819 147.468 197.653 147.468 -264.511 GPRESSURE: 47231500 461.143 -108.179 63.7086 -61.8488 -357.516 323.276 -25.1126 109.799 -189.668 PRESSAVG: 47231500 58.8068 -44.4724 -90.3742 -44.4724 -98.8036 -2.36128 -90.3742 -2.36128 15.9105 GPRESSAVG: 47231500 58.1046 -42.891 -90.8218 -45.3884 -97.9201 -1.57285 -90.8234 -3.71998 16.4947 TIMING: 47231500 CPU: 40376.2, 0.00843597/step Wall: 40376.2, 0.00843597/step, 6.4875 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47231500 1876.2812 10303.5092 6955.3328 86.8793 -67725.6049 -627.9996 0.0000 0.0000 21855.5318 -27276.0701 308.8993 -49131.6019 -27096.7642 310.4446 -46.9646 -28.6802 310379.3436 -8.0288 -7.7736 LDB: ============= START OF LOAD BALANCING ============== 40381.6 LDB: ============== END OF LOAD BALANCING =============== 40381.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40381.6 LDB: ============= START OF LOAD BALANCING ============== 40381.9 LDB: Largest compute 1414 load 0.044084 is 14.7% of average load 0.299617 LDB: Average compute 0.010259 is 3.4% of average load 0.299617 LDB: TIME 40381.9 LOAD: AVG 0.299617 MAX 0.321133 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40381.9 LOAD: AVG 0.299617 MAX 0.321133 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40381.9 LOAD: AVG 0.299617 MAX 0.315959 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40381.9 LDB: =============== DONE WITH MIGRATION ================ 40381.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47232000 297.049 311.228 171.68 311.228 27.4457 169.925 171.68 169.925 204.176 GPRESSURE: 47232000 492.998 481.458 -61.9752 331.36 -6.93379 18.9794 32.6446 -13.4632 137.614 PRESSAVG: 47232000 40.6311 17.549 20.1586 17.549 12.7084 -57.7933 20.1586 -57.7933 22.1844 GPRESSAVG: 47232000 42.0975 16.005 18.2484 20.6398 13.2616 -58.875 21.3638 -57.5103 22.8994 TIMING: 47232000 CPU: 40380.4, 0.00844343/step Wall: 40380.4, 0.00844344/step, 6.49206 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47232000 1857.2129 10419.3249 6845.0616 90.0098 -67653.9525 -688.4976 0.0000 0.0000 21979.4276 -27151.4132 310.6504 -49130.8408 -26984.9569 310.1174 176.2237 207.8926 310362.9911 25.1746 26.0862 PRESSURE: 47232500 -335.42 164.198 241.926 164.198 172.934 -165.953 241.926 -165.953 -213.528 GPRESSURE: 47232500 -138.486 155.238 82.4869 153.527 113.883 -268.007 132.031 -105.2 -216.383 PRESSAVG: 47232500 -21.5261 -40.7377 -94.2715 -40.7377 20.1008 -42.3906 -94.2715 -42.3906 11.2589 GPRESSAVG: 47232500 -21.4863 -39.3295 -94.2471 -42.0538 20.5576 -42.7607 -94.3464 -42.3253 11.3563 TIMING: 47232500 CPU: 40384.7, 0.00844098/step Wall: 40384.7, 0.00844098/step, 6.489 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47232500 1875.0240 10336.2440 6871.3105 89.9604 -67432.8164 -867.7117 0.0000 0.0000 22053.5383 -27074.4509 311.6978 -49127.9891 -26894.7307 311.2418 -125.3380 -80.3286 312058.5826 3.2779 3.4758 PRESSURE: 47233000 79.7856 129.372 240.048 129.372 32.5268 200.345 240.048 200.345 244.802 GPRESSURE: 47233000 58.2837 325.761 428.964 -63.5246 -33.6469 60.2387 171.8 321.764 329.345 PRESSAVG: 47233000 22.1087 -96.3448 61.1805 -96.3448 -16.2949 -38.8222 61.1805 -38.8222 -2.17869 GPRESSAVG: 47233000 22.49 -97.5847 62.9947 -98.4278 -15.8282 -38.3662 59.6601 -42.008 -0.370042 TIMING: 47233000 CPU: 40388.9, 0.00843569/step Wall: 40388.9, 0.00843569/step, 6.48377 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47233000 1837.5320 10337.4170 6922.6539 76.3314 -67374.9914 -817.9734 0.0000 0.0000 21961.1598 -27057.8708 310.3922 -49019.0306 -26894.2578 310.9900 119.0383 117.9941 310657.3012 1.2117 2.0973 PRESSURE: 47233500 249.429 242.044 -271.028 242.044 220.177 -127.098 -271.028 -127.098 162.248 GPRESSURE: 47233500 232.152 290.286 -119.576 367.607 122.24 -82.1584 -493.528 -384.459 391.894 PRESSAVG: 47233500 49.4527 -61.4167 54.7656 -61.4167 -26.4144 -45.8241 54.7656 -45.8241 -6.99084 GPRESSAVG: 47233500 50.8138 -62.3726 53.8297 -62.4824 -25.8473 -44.6556 56.0535 -44.8664 -7.31883 TIMING: 47233500 CPU: 40393.1, 0.00850951/step Wall: 40393.1, 0.00850951/step, 6.53932 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47233500 1878.2719 10366.7202 6877.0568 71.8163 -67679.5932 -581.2482 0.0000 0.0000 22004.3675 -27062.6087 311.0029 -49066.9762 -26893.7655 310.5869 210.6178 248.7617 310744.9434 5.3492 5.8825 LDB: ============= START OF LOAD BALANCING ============== 40395.1 LDB: ============== END OF LOAD BALANCING =============== 40395.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40395.1 LDB: ============= START OF LOAD BALANCING ============== 40395.4 LDB: Largest compute 2961 load 0.044954 is 15.0% of average load 0.300088 LDB: Average compute 0.010265 is 3.4% of average load 0.300088 LDB: TIME 40395.5 LOAD: AVG 0.300088 MAX 0.326733 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40395.5 LOAD: AVG 0.300088 MAX 0.326733 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40395.5 LOAD: AVG 0.300088 MAX 0.316349 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40395.5 LDB: =============== DONE WITH MIGRATION ================ 40395.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47234000 136.802 -233.15 50.5318 -233.15 -58.934 -154.867 50.5318 -154.867 -73.1348 GPRESSURE: 47234000 136.252 -53.2706 121.926 -141.524 -76.1966 -152.761 -31.3547 -228.531 -88.844 PRESSAVG: 47234000 41.7225 -42.3308 -5.38217 -42.3308 -5.12204 39.5899 -5.38217 39.5899 20.9315 GPRESSAVG: 47234000 42.0803 -39.402 -3.58918 -42.827 -4.64205 40.299 -6.41011 38.1566 20.0925 TIMING: 47234000 CPU: 40397.4, 0.00848296/step Wall: 40397.4, 0.00848296/step, 6.51774 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47234000 1884.2090 10311.7737 6817.5611 96.1091 -67596.6662 -765.4424 0.0000 0.0000 21999.7311 -27252.7246 310.9373 -49252.4556 -27074.6687 310.5430 1.5777 -9.5960 311037.3882 19.1773 19.1769 PRESSURE: 47234500 358.651 -34.0211 -144.376 -34.0211 -359.529 -23.7444 -144.376 -23.7444 -462.326 GPRESSURE: 47234500 316.732 -24.9647 -149.288 -5.32263 -198.899 -18.6161 -27.1398 24.0695 -535.363 PRESSAVG: 47234500 3.97815 -39.6469 13.0704 -39.6469 -36.2008 0.621597 13.0704 0.621597 -6.16311 GPRESSAVG: 47234500 4.27487 -39.7575 11.8715 -40.1464 -35.7009 2.21509 12.9274 3.7776 -5.54039 TIMING: 47234500 CPU: 40401.6, 0.00844016/step Wall: 40401.6, 0.00844016/step, 6.48369 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47234500 1904.7911 10344.4955 6856.7091 77.8716 -67535.1111 -817.7541 0.0000 0.0000 22063.7947 -27105.2033 311.8428 -49168.9979 -26926.2386 309.9148 -154.4012 -139.1766 311498.9501 -12.7953 -12.3222 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 236.401 -243.077 66.5737 -243.077 -206.379 -62.4314 66.5737 -62.4314 118.634 GPRESSURE: 47235000 248.673 -182.419 24.149 -287.045 -178.79 -14.6466 78.3222 -119.873 179.576 PRESSAVG: 47235000 70.1531 -15.3436 36.1042 -15.3436 -32.3949 4.36455 36.1042 4.36455 14.4548 GPRESSAVG: 47235000 73.2111 -15.4905 35.3668 -15.8545 -33.1197 5.40828 35.7099 4.00485 13.5935 TIMING: 47235000 CPU: 40405.9, 0.0085281/step Wall: 40405.9, 0.0085281/step, 6.55006 hours remaining, 3875.371094 MB of memory 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 1869.4278 10355.6976 6828.1887 82.2929 -67436.4338 -659.2609 0.0000 0.0000 22072.2063 -26887.8812 311.9617 -48960.0875 -26718.1977 311.1056 49.5522 83.1530 311318.9477 17.4043 17.8950 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47235000 LDB: ============= START OF LOAD BALANCING ============== 40408.7 LDB: ============== END OF LOAD BALANCING =============== 40408.7 LDB: =============== DONE WITH MIGRATION ================ 40408.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40409 LDB: Largest compute 1150 load 0.043136 is 14.4% of average load 0.299226 LDB: Average compute 0.010209 is 3.4% of average load 0.299226 LDB: TIME 40409 LOAD: AVG 0.299226 MAX 0.328306 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40409 LOAD: AVG 0.299226 MAX 0.328306 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40409 LOAD: AVG 0.299226 MAX 0.31556 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40409 LDB: =============== DONE WITH MIGRATION ================ 40409 Info: useSync: 1 useProxySync: 0 PRESSURE: 47235500 365.49 -179.04 -30.2148 -179.04 328.52 134.648 -30.2148 134.648 -392.258 GPRESSURE: 47235500 306.95 -347.101 -162.741 -200.302 432.785 125.183 -0.721802 107.319 -428.019 PRESSAVG: 47235500 18.3122 -53.1044 82.9892 -53.1044 -52.3245 -9.662 82.9892 -9.662 -35.4135 GPRESSAVG: 47235500 16.0818 -52.1179 85.0523 -51.728 -52.2734 -10.8989 82.7231 -8.5819 -34.5768 TIMING: 47235500 CPU: 40410.1, 0.0085014/step Wall: 40410.1, 0.00850141/step, 6.52837 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47235500 1868.2145 10344.8586 6853.4824 83.8956 -67528.0330 -768.7097 0.0000 0.0000 22043.6620 -27102.6295 311.5582 -49146.2916 -26926.1954 311.8862 100.5843 103.9054 312403.2510 -23.1420 -23.5895 PRESSURE: 47236000 353.79 -102.816 490.547 -102.816 -61.0866 72.8671 490.547 72.8671 335.839 GPRESSURE: 47236000 363.615 -248.062 566.05 -85.4063 89.3488 4.15976 361.206 69.8861 236.317 PRESSAVG: 47236000 41.8631 -30.558 2.73208 -30.558 -26.15 70.6395 2.73208 70.6395 11.019 GPRESSAVG: 47236000 42.3113 -31.279 3.00266 -28.2274 -25.7092 73.1458 2.19762 70.2362 10.6236 TIMING: 47236000 CPU: 40414.3, 0.00845104/step Wall: 40414.3, 0.00845104/step, 6.48852 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47236000 1831.5582 10336.3006 6866.0403 87.8499 -67778.9579 -522.2410 0.0000 0.0000 21968.1952 -27211.2547 310.4916 -49179.4499 -27040.5531 311.3885 209.5143 229.7602 310861.9642 8.9107 9.0752 PRESSURE: 47236500 -411.609 84.3965 -226.962 84.3965 -149.778 -5.27053 -226.962 -5.27053 -230.344 GPRESSURE: 47236500 -476.142 -14.4159 -76.6502 232.754 -96.2164 -22.2623 -220.191 167.782 -196.639 PRESSAVG: 47236500 39.8545 -30.0636 -28.0159 -30.0636 -44.8669 -7.10128 -28.0159 -7.10128 -9.90711 GPRESSAVG: 47236500 39.1135 -29.8632 -29.2502 -30.2162 -43.6824 -8.86354 -26.2083 -8.4024 -8.19631 TIMING: 47236500 CPU: 40418.6, 0.00846601/step Wall: 40418.6, 0.00846601/step, 6.49884 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47236500 1861.7593 10397.2645 6814.3776 74.1212 -67737.1035 -689.6163 0.0000 0.0000 22065.0359 -27214.1613 311.8603 -49279.1972 -27040.9500 310.7755 -263.9104 -256.3324 311740.4546 -4.9732 -4.2551 LDB: ============= START OF LOAD BALANCING ============== 40422.3 LDB: ============== END OF LOAD BALANCING =============== 40422.3 LDB: =============== DONE WITH MIGRATION ================ 40422.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40422.6 LDB: Largest compute 2961 load 0.042685 is 14.3% of average load 0.299417 LDB: Average compute 0.010234 is 3.4% of average load 0.299417 LDB: TIME 40422.6 LOAD: AVG 0.299417 MAX 0.32235 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40422.6 LOAD: AVG 0.299417 MAX 0.32235 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40422.6 LOAD: AVG 0.299417 MAX 0.315821 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40422.6 LDB: =============== DONE WITH MIGRATION ================ 40422.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47237000 236.584 126.272 -352.816 126.272 23.5964 267.924 -352.816 267.924 643.392 GPRESSURE: 47237000 117.191 -106.448 -229.831 80.963 92.7794 317.562 -379.583 135.011 666.737 PRESSAVG: 47237000 3.33248 0.389162 -28.1689 0.389162 32.0018 -1.25422 -28.1689 -1.25422 -6.99145 GPRESSAVG: 47237000 3.50538 -1.07364 -26.9471 2.80232 33.413 -0.751323 -26.3113 0.95545 -6.54795 TIMING: 47237000 CPU: 40422.8, 0.00854228/step Wall: 40422.8, 0.00854228/step, 6.5562 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47237000 1848.8667 10353.7851 6840.0771 90.7681 -67899.0993 -415.3707 0.0000 0.0000 21950.4008 -27230.5722 310.2401 -49180.9731 -27061.1014 309.7621 301.1908 292.2359 311747.0645 9.4476 10.1235 PRESSURE: 47237500 -225.108 227.089 636.491 227.089 105.656 -116.084 636.491 -116.084 -329.789 GPRESSURE: 47237500 -206.49 172.114 551.044 285.992 138.41 0.353646 310.586 -5.20524 -350.435 PRESSAVG: 47237500 -22.9913 -27.9498 61.8721 -27.9498 3.54303 30.524 61.8721 30.524 -2.28629 GPRESSAVG: 47237500 -21.5235 -25.7148 61.2993 -26.9271 4.52858 30.3668 62.836 30.7121 -4.91872 TIMING: 47237500 CPU: 40427.1, 0.00850873/step Wall: 40427.1, 0.00850873/step, 6.52927 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47237500 1861.8746 10309.5943 6795.1771 74.0211 -67527.4154 -716.5783 0.0000 0.0000 21944.7888 -27258.5378 310.1608 -49203.3266 -27092.0185 309.9660 -149.7469 -139.5049 312339.6456 -7.2448 -7.3045 PRESSURE: 47238000 263.204 13.2632 77.9516 13.2632 279.063 -25.3377 77.9516 -25.3377 97.8544 GPRESSURE: 47238000 140.463 -174.349 38.694 228.391 298.67 -149.751 64.9806 -153.039 233.009 PRESSAVG: 47238000 -42.3869 -57.1576 116.913 -57.1576 24.6449 -21.7243 116.913 -21.7243 5.26819 GPRESSAVG: 47238000 -43.6387 -57.216 117.186 -56.7929 24.621 -22.0606 117.072 -22.089 3.80606 TIMING: 47238000 CPU: 40431.3, 0.00844156/step Wall: 40431.3, 0.00844156/step, 6.47655 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47238000 1812.2626 10373.3503 6841.9129 87.1527 -67534.7317 -744.6296 0.0000 0.0000 22035.8379 -27128.8449 311.4477 -49164.6828 -26961.8057 310.9927 213.3740 224.0476 309207.3847 -4.1579 -5.0705 LDB: ============= START OF LOAD BALANCING ============== 40435.8 LDB: ============== END OF LOAD BALANCING =============== 40435.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40435.8 LDB: ============= START OF LOAD BALANCING ============== 40436.2 LDB: Largest compute 130 load 0.042571 is 14.2% of average load 0.300098 LDB: Average compute 0.010247 is 3.4% of average load 0.300098 LDB: TIME 40436.2 LOAD: AVG 0.300098 MAX 0.333628 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40436.2 LOAD: AVG 0.300098 MAX 0.333628 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40436.2 LOAD: AVG 0.300098 MAX 0.315696 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40436.2 LDB: =============== DONE WITH MIGRATION ================ 40436.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47238500 -419.31 233.456 -115.935 233.456 171.304 150.436 -115.935 150.436 -197.545 GPRESSURE: 47238500 -231.876 85.229 -101.719 323.844 203.347 307.673 8.69945 40.2794 -349.816 PRESSAVG: 47238500 -25.3436 -10.9329 56.7635 -10.9329 29.7477 32.0668 56.7635 32.0668 1.33809 GPRESSAVG: 47238500 -25.2531 -9.11895 57.65 -12.2163 31.9125 35.5866 57.03 33.7664 0.685807 TIMING: 47238500 CPU: 40435.6, 0.00849428/step Wall: 40435.6, 0.00849428/step, 6.51582 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47238500 1830.6069 10290.2995 6829.1253 86.7363 -67619.5743 -787.0711 0.0000 0.0000 22060.9681 -27308.9094 311.8028 -49369.8775 -27122.0850 310.4096 -148.5169 -126.1152 310616.1025 1.9141 2.4484 PRESSURE: 47239000 816.954 -161.769 -43.622 -161.769 247.549 356.132 -43.622 356.132 100.235 GPRESSURE: 47239000 706.376 -112.324 -65.7438 -81.5224 305.091 301.476 -62.574 149.272 190.198 PRESSAVG: 47239000 27.5798 -47.3797 -21.9434 -47.3797 -35.3252 75.3908 -21.9434 75.3908 25.7016 GPRESSAVG: 47239000 26.7156 -49.7675 -24.1456 -47.1425 -35.8721 74.7635 -19.373 75.6109 25.7145 TIMING: 47239000 CPU: 40439.8, 0.00845261/step Wall: 40439.8, 0.00845261/step, 6.48268 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47239000 1874.5046 10333.2254 6821.1535 74.6128 -68069.9525 -414.9306 0.0000 0.0000 21828.2493 -27553.1376 308.5137 -49381.3868 -27381.3465 308.8957 388.2458 400.5552 309486.6261 5.9854 5.5193 PRESSURE: 47239500 65.2982 -291.261 125.614 -291.261 -268.45 30.985 125.614 30.985 -87.5097 GPRESSURE: 47239500 117.784 -217.903 69.7694 -280.793 -212.928 -43.3663 -12.5492 -80.9939 -74.1787 PRESSAVG: 47239500 53.5956 -28.7668 -53.7006 -28.7668 -34.5754 62.6994 -53.7006 62.6994 -13.5744 GPRESSAVG: 47239500 52.2302 -29.4235 -53.3621 -29.0994 -35.2236 62.4742 -55.2294 62.9096 -14.4695 TIMING: 47239500 CPU: 40444, 0.00849025/step Wall: 40444, 0.00849025/step, 6.51037 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47239500 1913.0621 10428.1886 6810.2995 81.5017 -67744.6568 -646.7304 0.0000 0.0000 21909.6238 -27248.7116 309.6638 -49158.3354 -27077.5664 309.5901 -96.8871 -56.4408 309849.0798 1.8153 0.8457 LDB: ============= START OF LOAD BALANCING ============== 40449.4 LDB: ============== END OF LOAD BALANCING =============== 40449.4 LDB: =============== DONE WITH MIGRATION ================ 40449.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40449.7 LDB: Largest compute 2882 load 0.043809 is 14.6% of average load 0.300058 LDB: Average compute 0.010235 is 3.4% of average load 0.300058 LDB: TIME 40449.7 LOAD: AVG 0.300058 MAX 0.329257 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40449.7 LOAD: AVG 0.300058 MAX 0.329257 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40449.7 LOAD: AVG 0.300058 MAX 0.316529 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40449.7 LDB: =============== DONE WITH MIGRATION ================ 40449.7 Info: useSync: 1 useProxySync: 0 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 211.138 356.793 -52.0429 356.793 -293.022 -225.359 -52.0429 -225.359 262.526 GPRESSURE: 47240000 102.665 191.817 -120.638 415.926 -299.999 -328.085 -161.305 -47.6948 369.651 PRESSAVG: 47240000 41.1338 -31.522 -98.9145 -31.522 -57.6623 -6.15761 -98.9145 -6.15761 19.4932 GPRESSAVG: 47240000 42.6999 -31.6103 -98.974 -30.5294 -58.1834 -6.7367 -97.5119 -6.13618 18.4687 TIMING: 47240000 CPU: 40448.3, 0.00852352/step Wall: 40448.3, 0.00852352/step, 6.5347 hours remaining, 3875.371094 MB of memory 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 1893.5315 10407.1997 6802.7921 95.4996 -67636.1525 -711.9985 0.0000 0.0000 21795.4687 -27353.6593 308.0504 -49149.1280 -27186.3100 309.9209 60.2140 57.4388 311302.7399 0.9882 0.9950 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47240000 PRESSURE: 47240500 474.443 139.825 88.4594 139.825 -111.265 -409.029 88.4594 -409.029 -378.078 GPRESSURE: 47240500 446.449 97.1585 118.678 -53.8687 -128.589 -259.978 62.3735 -194.434 -257.866 PRESSAVG: 47240500 7.70334 -25.4602 -60.5499 -25.4602 -0.545855 -51.1658 -60.5499 -51.1658 2.41804 GPRESSAVG: 47240500 7.84618 -26.212 -59.4167 -25.8875 1.36203 -51.157 -60.2711 -50.3417 1.59206 TIMING: 47240500 CPU: 40452.6, 0.00852557/step Wall: 40452.6, 0.00852557/step, 6.53509 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47240500 1864.2466 10386.9055 6803.7396 87.2364 -67497.2236 -704.9835 0.0000 0.0000 21939.4570 -27120.6220 310.0854 -49060.0790 -26943.9045 309.3508 -4.9667 19.9980 310960.8961 3.1918 3.6001 PRESSURE: 47241000 -53.5969 -35.8166 162.158 -35.8166 474.856 335.652 162.158 335.652 183.397 GPRESSURE: 47241000 -93.4201 -62.1663 206.278 -169.021 620.424 192.735 85.4488 447.862 152.174 PRESSAVG: 47241000 9.68607 -42.1147 -35.5972 -42.1147 -26.1558 -16.1163 -35.5972 -16.1163 16.1547 GPRESSAVG: 47241000 8.58885 -42.2265 -33.0322 -40.4086 -25.8112 -16.2594 -37.804 -18.2376 15.3774 TIMING: 47241000 CPU: 40456.8, 0.00845073/step Wall: 40456.8, 0.00845073/step, 6.47654 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47241000 1861.8015 10434.1859 6838.8575 76.9568 -67564.5306 -683.8293 0.0000 0.0000 21905.2685 -27131.2896 309.6022 -49036.5582 -26953.0944 311.1988 201.5518 226.3927 310463.8530 -0.1050 -0.6150 PRESSURE: 47241500 403.324 -17.2899 160.202 -17.2899 -200.409 162.267 160.202 162.267 -235.029 GPRESSURE: 47241500 488.601 -47.2138 347.019 87.6516 -233.882 -19.8646 -153.603 179.537 -235.828 PRESSAVG: 47241500 50.3865 55.5722 3.76579 55.5722 -51.0036 -20.9318 3.76579 -20.9318 -35.0404 GPRESSAVG: 47241500 53.4603 56.8156 3.64445 53.5931 -51.6484 -21.3735 4.14359 -21.2318 -34.3183 TIMING: 47241500 CPU: 40461, 0.00843954/step Wall: 40461, 0.00843954/step, 6.4668 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47241500 1867.0506 10323.1804 6846.7552 83.5130 -67505.8546 -755.9720 0.0000 0.0000 21921.2607 -27220.0666 309.8283 -49141.3273 -27049.6975 310.7112 -10.7049 6.2972 311872.7614 -11.8858 -10.8355 LDB: ============= START OF LOAD BALANCING ============== 40463 LDB: ============== END OF LOAD BALANCING =============== 40463 LDB: =============== DONE WITH MIGRATION ================ 40463 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40463.3 LDB: Largest compute 1414 load 0.045780 is 15.2% of average load 0.300241 LDB: Average compute 0.010228 is 3.4% of average load 0.300241 LDB: TIME 40463.3 LOAD: AVG 0.300241 MAX 0.324663 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40463.3 LOAD: AVG 0.300241 MAX 0.324663 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40463.3 LOAD: AVG 0.300241 MAX 0.316579 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40463.3 LDB: =============== DONE WITH MIGRATION ================ 40463.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47242000 139.671 -76.5138 -213.322 -76.5138 -418.038 -25.5003 -213.322 -25.5003 -251.537 GPRESSURE: 47242000 143.412 -61.4357 -106.299 -195.822 -239.545 -66.4838 -53.717 -58.9914 -386.575 PRESSAVG: 47242000 -15.6323 -11.5302 -1.66424 -11.5302 -12.5786 -7.44517 -1.66424 -7.44517 -13.5532 GPRESSAVG: 47242000 -17.8541 -12.2826 -0.930401 -13.9951 -10.8865 -7.32696 -1.57598 -5.27067 -11.7865 TIMING: 47242000 CPU: 40465.2, 0.00845109/step Wall: 40465.2, 0.00845109/step, 6.47447 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47242000 1914.0236 10403.3008 6832.6315 84.5151 -67651.8677 -692.2101 0.0000 0.0000 22040.3934 -27069.2134 311.5120 -49109.6068 -26895.5472 310.0586 -176.6348 -160.9026 312109.6709 -13.9214 -13.5090 PRESSURE: 47242500 -195.265 50.075 202.319 50.075 -146.363 139.162 202.319 139.162 148.512 GPRESSURE: 47242500 -236.328 341.088 129.268 152.74 -141.508 135.431 108.33 76.7339 211.653 PRESSAVG: 47242500 -7.70563 -76.2813 9.91833 -76.2813 19.2951 -55.4918 9.91833 -55.4918 -20.5822 GPRESSAVG: 47242500 -6.94716 -75.8564 9.91654 -74.3665 18.1673 -55.6959 7.52599 -54.8913 -20.4936 TIMING: 47242500 CPU: 40469.5, 0.00845185/step Wall: 40469.5, 0.00845185/step, 6.47388 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47242500 1869.6759 10272.7330 6854.8139 72.0843 -67482.5885 -688.3421 0.0000 0.0000 22003.9961 -27097.6274 310.9976 -49101.6235 -26922.9550 310.9294 -64.3718 -55.3944 310592.8145 -2.9976 -3.0911 PRESSURE: 47243000 -1020.66 10.8202 -550.811 10.8202 -304.861 -125.686 -550.811 -125.686 -582.929 GPRESSURE: 47243000 -1060.55 -73.7986 -542.218 149.657 -258.523 -11.9392 -312.11 -169.118 -539.821 PRESSAVG: 47243000 -3.39015 -32.7972 -50.0379 -32.7972 65.9638 7.37857 -50.0379 7.37857 -13.1784 GPRESSAVG: 47243000 -4.69419 -33.7417 -49.0244 -32.3834 66.1662 10.0679 -50.596 7.94393 -12.6634 TIMING: 47243000 CPU: 40473.7, 0.00842042/step Wall: 40473.7, 0.00842042/step, 6.44864 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47243000 1803.0506 10372.9919 6887.6591 75.9182 -67615.6590 -903.4743 0.0000 0.0000 22043.1487 -27336.3648 311.5510 -49379.5135 -27164.8286 310.2295 -636.1499 -619.6329 311191.2046 16.4651 16.2695 LDB: ============= START OF LOAD BALANCING ============== 40476.5 LDB: ============== END OF LOAD BALANCING =============== 40476.5 LDB: =============== DONE WITH MIGRATION ================ 40476.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40476.8 LDB: Largest compute 130 load 0.044441 is 14.8% of average load 0.299780 LDB: Average compute 0.010230 is 3.4% of average load 0.299780 LDB: TIME 40476.8 LOAD: AVG 0.29978 MAX 0.326706 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40476.8 LOAD: AVG 0.29978 MAX 0.326706 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40476.8 LOAD: AVG 0.29978 MAX 0.315729 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40476.8 LDB: =============== DONE WITH MIGRATION ================ 40476.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47243500 253.684 113.699 -243.714 113.699 26.3323 -261.224 -243.714 -261.224 -494.137 GPRESSURE: 47243500 219.434 65.0695 -377.784 -121.264 -105.676 -393.875 -235.976 -163.788 -262.828 PRESSAVG: 47243500 -31.3963 46.6314 -0.595873 46.6314 12.1595 -25.942 -0.595873 -25.942 3.05738 GPRESSAVG: 47243500 -29.6734 46.1736 -0.316183 44.3899 10.0058 -25.0592 -2.87598 -26.6132 2.6828 TIMING: 47243500 CPU: 40477.9, 0.00847151/step Wall: 40477.9, 0.00847151/step, 6.48659 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47243500 1850.0608 10289.6675 6833.9183 80.7805 -67562.9571 -686.4233 0.0000 0.0000 21935.0136 -27259.9396 310.0226 -49194.9532 -27086.4040 309.6965 -71.3734 -49.6902 311648.9598 -5.3931 -5.6616 PRESSURE: 47244000 -530.751 -76.0511 181.135 -76.0511 32.5435 74.938 181.135 74.938 -101.127 GPRESSURE: 47244000 -258.142 16.3497 188.975 -48.7145 34.6345 59.1298 93.309 112.873 -340.086 PRESSAVG: 47244000 18.9378 20.717 15.2699 20.717 15.0926 19.8974 15.2699 19.8974 5.38964 GPRESSAVG: 47244000 20.7711 22.6076 15.4044 20.8051 14.929 18.6903 14.982 19.3371 4.46842 TIMING: 47244000 CPU: 40482.2, 0.00850194/step Wall: 40482.2, 0.00850194/step, 6.50871 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47244000 1903.5649 10214.3952 6840.3046 86.7212 -67502.0893 -800.8474 0.0000 0.0000 21892.8480 -27365.1028 309.4267 -49257.9508 -27189.6967 309.9578 -199.7782 -187.8645 310960.9773 13.1400 13.3895 PRESSURE: 47244500 172.067 445.773 -171.317 445.773 170.106 -20.5301 -171.317 -20.5301 -59.6573 GPRESSURE: 47244500 192.193 423.101 -198.928 288.554 146.744 -63.666 -313.222 14.0373 -13.0575 PRESSAVG: 47244500 78.3966 -5.74273 -3.42721 -5.74273 -93.8604 -17.3564 -3.42721 -17.3564 20.2825 GPRESSAVG: 47244500 78.0932 -5.69809 -3.75538 -6.22634 -95.3313 -19.0421 -6.29063 -14.646 22.762 TIMING: 47244500 CPU: 40486.4, 0.00849369/step Wall: 40486.4, 0.00849368/step, 6.50121 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47244500 1858.3930 10300.7223 6857.9716 90.5723 -67450.5446 -750.3423 0.0000 0.0000 22070.7606 -27022.4671 311.9412 -49093.2277 -26846.9317 309.7543 94.1720 108.6266 311006.8784 1.6062 1.8413 LDB: ============= START OF LOAD BALANCING ============== 40490.1 LDB: ============== END OF LOAD BALANCING =============== 40490.1 LDB: =============== DONE WITH MIGRATION ================ 40490.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40490.4 LDB: Largest compute 130 load 0.045823 is 15.3% of average load 0.300288 LDB: Average compute 0.010247 is 3.4% of average load 0.300288 LDB: TIME 40490.4 LOAD: AVG 0.300288 MAX 0.321554 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40490.4 LOAD: AVG 0.300288 MAX 0.321554 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40490.4 LOAD: AVG 0.300288 MAX 0.316798 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40490.4 LDB: =============== DONE WITH MIGRATION ================ 40490.4 Info: useSync: 1 useProxySync: 0 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 -30.1203 -385.524 53.3159 -385.524 -551.159 307.638 53.3159 307.638 -83.3182 GPRESSURE: 47245000 -227.115 -362.211 116.432 -130.081 -393.119 304.196 -287.32 268.194 -12.9329 PRESSAVG: 47245000 91.6522 9.02695 -25.8346 9.02695 -40.9699 46.3731 -25.8346 46.3731 0.0656876 GPRESSAVG: 47245000 91.7391 9.82294 -25.1433 8.97616 -39.3981 45.0124 -25.7502 44.7036 -1.97554 TIMING: 47245000 CPU: 40490.7, 0.00853324/step Wall: 40490.7, 0.00853324/step, 6.5303 hours remaining, 3875.371094 MB of memory 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 1863.1960 10355.3345 6847.8576 84.0273 -67108.1928 -983.3611 0.0000 0.0000 22225.0529 -26716.0856 314.1220 -48941.1385 -26542.8416 312.2608 -221.5324 -211.0555 311110.5795 16.9160 16.7885 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47245000 PRESSURE: 47245500 -228.424 -108.351 -29.7217 -108.351 148.56 -89.7697 -29.7217 -89.7697 436.499 GPRESSURE: 47245500 -53.5721 -99.6745 -62.2511 -43.5083 82.6023 -210.062 -26.703 -76.4046 427.38 PRESSAVG: 47245500 -25.3278 35.0084 -10.1407 35.0084 20.412 85.5191 -10.1407 85.5191 10.2696 GPRESSAVG: 47245500 -24.9548 34.9574 -8.26809 35.8098 21.1153 86.814 -10.5272 84.3234 9.14357 TIMING: 47245500 CPU: 40494.9, 0.00846274/step Wall: 40494.9, 0.00846275/step, 6.47518 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47245500 1868.4528 10292.7169 6850.7172 78.7856 -67563.1550 -663.2117 0.0000 0.0000 22206.5952 -26929.0991 313.8611 -49135.6943 -26740.7173 312.0839 118.8783 152.1369 311808.8172 1.7846 1.7680 PRESSURE: 47246000 614.716 238.237 -326.325 238.237 926.435 106.883 -326.325 106.883 -360.598 GPRESSURE: 47246000 476.026 124.799 -516.899 276.621 1042.22 7.10237 -37.6665 171.998 -283.595 PRESSAVG: 47246000 34.4201 14.9331 44.826 14.9331 -75.686 25.3216 44.826 25.3216 13.6386 GPRESSAVG: 47246000 35.4664 15.648 45.3677 12.9363 -73.6189 25.228 43.7538 24.3937 12.8022 TIMING: 47246000 CPU: 40499.1, 0.00846242/step Wall: 40499.1, 0.00846242/step, 6.47375 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47246000 1876.2374 10371.1542 6899.9917 78.8204 -67588.0436 -694.2207 0.0000 0.0000 22053.6729 -27002.3878 311.6997 -49056.0607 -26826.6709 311.4982 393.5179 411.5490 311269.9279 -9.2091 -8.4501 LDB: ============= START OF LOAD BALANCING ============== 40503.6 LDB: ============== END OF LOAD BALANCING =============== 40503.6 LDB: =============== DONE WITH MIGRATION ================ 40503.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40504 LDB: Largest compute 130 load 0.042455 is 14.2% of average load 0.300007 LDB: Average compute 0.010222 is 3.4% of average load 0.300007 LDB: TIME 40504 LOAD: AVG 0.300007 MAX 0.321971 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40504 LOAD: AVG 0.300007 MAX 0.321971 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40504 LOAD: AVG 0.300007 MAX 0.316416 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40504 LDB: =============== DONE WITH MIGRATION ================ 40504 Info: useSync: 1 useProxySync: 0 PRESSURE: 47246500 -537.306 -188.212 511.357 -188.212 161.147 52.4969 511.357 52.4969 -513.527 GPRESSURE: 47246500 -392.914 -164.196 425.58 -64.1103 111.413 -23.2173 549.214 210.21 -640.254 PRESSAVG: 47246500 -72.6115 25.2248 22.4502 25.2248 47.2857 10.6336 22.4502 10.6336 -6.14502 GPRESSAVG: 47246500 -73.5243 24.5051 22.8012 24.0821 48.7023 11.3877 22.8139 13.3546 -5.58085 TIMING: 47246500 CPU: 40503.4, 0.00848781/step Wall: 40503.4, 0.0084878/step, 6.49199 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47246500 1858.7493 10344.2654 6838.6959 87.3779 -67705.6150 -590.3142 0.0000 0.0000 22218.9855 -26947.8552 314.0362 -49166.8408 -26769.6695 311.5425 -296.5622 -307.2516 311251.3664 -10.4903 -10.1343 PRESSURE: 47247000 428.628 -430.088 279.806 -430.088 438.555 80.2884 279.806 80.2884 -180.796 GPRESSURE: 47247000 514.681 -355.212 242.902 -334.837 383.66 107.346 242.214 -230.556 -128.345 PRESSAVG: 47247000 -18.1697 17.6887 -9.84165 17.6887 -10.4483 39.2773 -9.84165 39.2773 -1.30789 GPRESSAVG: 47247000 -18.1079 18.8481 -11.2991 16.1846 -12.6137 39.048 -9.33575 36.792 0.717796 TIMING: 47247000 CPU: 40507.6, 0.00854857/step Wall: 40507.6, 0.00854857/step, 6.53728 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47247000 1904.4296 10452.5662 6894.1552 83.2551 -67861.4636 -536.0358 0.0000 0.0000 21972.7940 -27090.2993 310.5566 -49063.0933 -26918.8345 311.7056 228.7957 256.6653 309658.4219 -9.9753 -10.0013 PRESSURE: 47247500 -334.243 385.991 -229.033 385.991 -235.517 -121.977 -229.033 -121.977 -640.024 GPRESSURE: 47247500 -376.703 82.768 -288.426 221.268 -312.968 -376.256 -6.23743 77.7748 -508.294 PRESSAVG: 47247500 83.7217 39.1121 17.1462 39.1121 -19.3958 -22.3607 17.1462 -22.3607 -18.5986 GPRESSAVG: 47247500 81.8324 38.4524 17.8533 37.703 -19.1169 -21.7173 16.0026 -23.4406 -18.5709 TIMING: 47247500 CPU: 40511.9, 0.00847576/step Wall: 40511.9, 0.00847576/step, 6.48043 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47247500 1943.1228 10348.7862 6854.5142 79.8785 -67585.5778 -688.1133 0.0000 0.0000 21910.2669 -27137.1225 309.6729 -49047.3894 -26960.5483 310.2913 -403.2613 -399.3221 311239.9401 15.2424 14.7149 LDB: ============= START OF LOAD BALANCING ============== 40517.2 LDB: ============== END OF LOAD BALANCING =============== 40517.2 LDB: =============== DONE WITH MIGRATION ================ 40517.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40517.6 LDB: Largest compute 145 load 0.042602 is 14.2% of average load 0.299129 LDB: Average compute 0.010197 is 3.4% of average load 0.299129 LDB: TIME 40517.6 LOAD: AVG 0.299129 MAX 0.323785 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40517.6 LOAD: AVG 0.299129 MAX 0.323785 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40517.6 LOAD: AVG 0.299129 MAX 0.315562 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40517.6 LDB: =============== DONE WITH MIGRATION ================ 40517.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47248000 370.353 215.037 0.223515 215.037 794.111 188.052 0.223515 188.052 -20.1296 GPRESSURE: 47248000 452.436 111.858 -102.22 185.426 722.705 64.4429 15.595 155.26 -15.6237 PRESSAVG: 47248000 -5.20665 37.2388 -29.9322 37.2388 32.4124 -72.4367 -29.9322 -72.4367 40.2355 GPRESSAVG: 47248000 -4.75094 38.0509 -30.7066 38.692 32.9748 -73.6665 -29.9987 -74.2755 38.1794 TIMING: 47248000 CPU: 40516.1, 0.00848517/step Wall: 40516.1, 0.00848517/step, 6.48644 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47248000 1854.2114 10409.7700 6878.8248 89.5483 -67910.7193 -420.4163 0.0000 0.0000 21924.9825 -27173.7987 309.8809 -49098.7812 -27003.6614 310.3241 381.4450 386.5057 310906.6574 22.4804 22.1344 PRESSURE: 47248500 246.311 249.068 -328.115 249.068 167.385 172.724 -328.115 172.724 -738.014 GPRESSURE: 47248500 194.349 279.865 -305.597 264.331 130.178 42.6404 -253.997 175.167 -575.021 PRESSAVG: 47248500 50.4814 48.5635 -34.0998 48.5635 -40.2746 27.064 -34.0998 27.064 25.6511 GPRESSAVG: 47248500 50.3361 49.3163 -33.2111 48.4872 -40.638 28.8316 -34.0917 26.6197 27.5608 TIMING: 47248500 CPU: 40520.3, 0.00840577/step Wall: 40520.3, 0.00840577/step, 6.42458 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47248500 1876.1371 10247.4189 6872.1307 85.3645 -67893.0541 -424.4807 0.0000 0.0000 22015.4259 -27221.0576 311.1592 -49236.4835 -27059.0353 310.9089 -108.1061 -83.4979 311289.7797 11.9526 12.4196 PRESSURE: 47249000 -21.9067 230.93 201.833 230.93 -1057.26 125.164 201.833 125.164 -497.637 GPRESSURE: 47249000 -76.4184 13.7147 115.454 -79.7943 -975.966 249.94 237.087 96.8272 -400.125 PRESSAVG: 47249000 29.2855 -20.0784 3.00453 -20.0784 -52.2946 31.6096 3.00453 31.6096 -1.28147 GPRESSAVG: 47249000 30.4822 -19.0658 0.890143 -21.3486 -51.0041 30.6483 2.68291 31.0497 -1.79743 TIMING: 47249000 CPU: 40524.6, 0.00850637/step Wall: 40524.6, 0.00850637/step, 6.50028 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47249000 1860.9309 10334.8435 6871.2183 81.5774 -67533.9985 -710.7822 0.0000 0.0000 22051.5213 -27044.6892 311.6693 -49096.2106 -26875.4753 310.7823 -525.6020 -484.1697 310961.2976 -8.0969 -7.4398 PRESSURE: 47249500 -178.958 116.453 -155.216 116.453 560.492 38.6924 -155.216 38.6924 -612.234 GPRESSURE: 47249500 -94.9701 121.234 -204.592 216.298 439.383 42.8584 -93.1027 -91.4084 -530.507 PRESSAVG: 47249500 59.8074 57.9254 -42.4014 57.9254 -99.258 -4.52571 -42.4014 -4.52571 9.06384 GPRESSAVG: 47249500 61.7013 58.0005 -43.0815 58.4704 -98.9762 -4.27423 -41.1548 -5.4318 9.44945 TIMING: 47249500 CPU: 40528.8, 0.00846816/step Wall: 40528.8, 0.00846816/step, 6.46991 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47249500 1924.2643 10418.0234 6811.7664 81.7345 -67620.6056 -628.8371 0.0000 0.0000 21975.2215 -27038.4326 310.5909 -49013.6541 -26869.5864 310.7567 -76.9001 -62.0314 312432.6953 -10.1289 -9.2752 LDB: ============= START OF LOAD BALANCING ============== 40530.8 LDB: ============== END OF LOAD BALANCING =============== 40530.8 LDB: =============== DONE WITH MIGRATION ================ 40530.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40531.1 LDB: Largest compute 3237 load 0.042440 is 14.2% of average load 0.299740 LDB: Average compute 0.010233 is 3.4% of average load 0.299740 LDB: TIME 40531.1 LOAD: AVG 0.29974 MAX 0.326556 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40531.1 LOAD: AVG 0.29974 MAX 0.326556 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40531.1 LOAD: AVG 0.29974 MAX 0.316144 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40531.1 LDB: =============== DONE WITH MIGRATION ================ 40531.1 Info: useSync: 1 useProxySync: 0 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 217.672 -83.6723 -14.7818 -83.6723 -494.268 -105.305 -14.7818 -105.305 274.637 GPRESSURE: 47250000 90.7679 6.3229 -131.132 -183.462 -283.778 -64.7126 -66.6281 -58.4154 302.366 PRESSAVG: 47250000 24.1313 64.6227 -3.7316 64.6227 -69.5524 -64.3039 -3.7316 -64.3039 0.989374 GPRESSAVG: 47250000 22.9712 63.4151 -4.01525 63.5417 -69.1091 -65.1405 -2.08901 -65.3246 1.61507 TIMING: 47250000 CPU: 40533.1, 0.00848203/step Wall: 40533.1, 0.00848202/step, 6.47932 hours remaining, 3875.371094 MB of memory 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 1881.4970 10510.2975 6861.1625 87.2831 -67824.0967 -638.4453 0.0000 0.0000 22025.1561 -27097.1457 311.2967 -49122.3018 -26929.6740 311.8308 -0.6531 36.4520 309174.0788 -14.8106 -14.8410 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47250000 PRESSURE: 47250500 -369.263 -203.396 229.598 -203.396 -305.484 187.629 229.598 187.629 -464.709 GPRESSURE: 47250500 -340.898 -48.0195 263.483 -367.757 -330.859 200.597 19.2539 247.989 -412.435 PRESSAVG: 47250500 -0.0821394 26.3372 -6.65561 26.3372 -31.1858 13.2425 -6.65561 13.2425 -20.5372 GPRESSAVG: 47250500 -0.00934917 27.3981 -5.60767 26.6349 -30.8195 14.5081 -8.16596 14.2062 -19.3221 TIMING: 47250500 CPU: 40537.3, 0.00846873/step Wall: 40537.3, 0.00846873/step, 6.46799 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47250500 1991.6484 10425.3545 6788.8410 85.1675 -67673.4460 -755.4592 0.0000 0.0000 21943.1393 -27194.7545 310.1375 -49137.8938 -27029.4631 311.2797 -379.8184 -361.3975 311122.2249 -17.2684 -16.7170 PRESSURE: 47251000 316.348 22.6613 -13.1709 22.6613 185.873 490.894 -13.1709 490.894 -270.734 GPRESSURE: 47251000 167.652 72.3034 46.1952 84.6468 322.267 409.884 -53.4659 570.212 -188.449 PRESSAVG: 47251000 17.5139 -19.4554 64.698 -19.4554 -25.8475 47.0708 64.698 47.0708 -5.52095 GPRESSAVG: 47251000 15.4913 -19.47 64.7467 -17.1206 -24.9532 45.2727 62.7937 47.5791 -5.61353 TIMING: 47251000 CPU: 40541.6, 0.00851871/step Wall: 40541.6, 0.00851871/step, 6.50498 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47251000 1843.1139 10264.3729 6789.4297 107.1662 -67708.8067 -567.2990 0.0000 0.0000 22136.0033 -27136.0196 312.8634 -49272.0229 -26956.5214 310.9219 77.1623 100.4899 311592.8490 -4.6182 -5.0251 LDB: ============= START OF LOAD BALANCING ============== 40544.4 LDB: ============== END OF LOAD BALANCING =============== 40544.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40544.4 LDB: ============= START OF LOAD BALANCING ============== 40544.7 LDB: Largest compute 1260 load 0.042040 is 14.0% of average load 0.300001 LDB: Average compute 0.010235 is 3.4% of average load 0.300001 LDB: TIME 40544.7 LOAD: AVG 0.300001 MAX 0.319835 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40544.7 LOAD: AVG 0.300001 MAX 0.319835 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40544.7 LOAD: AVG 0.300001 MAX 0.316134 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40544.7 LDB: =============== DONE WITH MIGRATION ================ 40544.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47251500 -111.32 40.6492 -95.5356 40.6492 393.99 -146.772 -95.5356 -146.772 -27.551 GPRESSURE: 47251500 -36.5944 -189.802 28.629 29.6685 310.636 -154.146 -322.185 -222.694 -11.9891 PRESSAVG: 47251500 109.314 -16.9985 -34.057 -16.9985 -108.555 16.5296 -34.057 16.5296 -23.2377 GPRESSAVG: 47251500 109.337 -17.3965 -35.2171 -16.2213 -107.606 16.5721 -34.1801 14.325 -21.3527 TIMING: 47251500 CPU: 40545.8, 0.00846538/step Wall: 40545.8, 0.00846538/step, 6.46308 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47251500 1824.1358 10357.4730 6848.1312 78.6855 -67640.4106 -744.2632 0.0000 0.0000 21913.8685 -27362.3797 309.7238 -49276.2482 -27189.7231 309.9817 85.0396 87.3508 310308.8299 -7.4929 -6.5406 PRESSURE: 47252000 501.282 8.32981 262.996 8.32981 272.434 227.557 262.996 227.557 -561.499 GPRESSURE: 47252000 605.534 24.8774 152.907 96.4051 355.403 276.185 206.086 175.069 -624.857 PRESSAVG: 47252000 35.267 -30.0926 39.9553 -30.0926 -11.9244 -45.4913 39.9553 -45.4913 2.88826 GPRESSAVG: 47252000 35.0659 -29.2927 39.6849 -30.5948 -12.9951 -47.7819 39.4385 -46.1791 2.78309 TIMING: 47252000 CPU: 40550, 0.00849548/step Wall: 40550, 0.00849548/step, 6.48488 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47252000 1876.1563 10405.0050 6803.6146 81.8909 -67749.2791 -609.7521 0.0000 0.0000 22191.3205 -27001.0438 313.6452 -49192.3644 -26823.0949 311.0647 70.7392 112.0268 310572.4523 8.7436 8.2846 PRESSURE: 47252500 -501.257 -170.103 -0.183678 -170.103 -249.476 166.848 -0.183678 166.848 -382.554 GPRESSURE: 47252500 -385.448 -215.259 33.9021 -225.786 -212.903 407.666 -44.8783 299.188 -553.066 PRESSAVG: 47252500 98.5513 -12.2196 -10.9703 -12.2196 -22.9453 -22.7772 -10.9703 -22.7772 2.84307 GPRESSAVG: 47252500 98.0138 -11.9954 -10.4129 -12.3482 -23.9165 -20.5703 -10.6859 -23.3018 2.08593 TIMING: 47252500 CPU: 40554.3, 0.00848867/step Wall: 40554.3, 0.00848867/step, 6.47851 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47252500 1976.1312 10478.9258 6837.3986 86.2818 -67942.2425 -479.1974 0.0000 0.0000 21912.0158 -27130.6867 309.6976 -49042.7025 -26960.8565 311.8034 -377.7626 -383.8056 311489.5941 26.1497 25.3944 LDB: ============= START OF LOAD BALANCING ============== 40557.9 LDB: ============== END OF LOAD BALANCING =============== 40557.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40557.9 LDB: ============= START OF LOAD BALANCING ============== 40558.3 LDB: Largest compute 145 load 0.044349 is 14.8% of average load 0.299452 LDB: Average compute 0.010202 is 3.4% of average load 0.299452 LDB: TIME 40558.3 LOAD: AVG 0.299452 MAX 0.320721 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40558.3 LOAD: AVG 0.299452 MAX 0.320721 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40558.3 LOAD: AVG 0.299452 MAX 0.315268 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40558.3 LDB: =============== DONE WITH MIGRATION ================ 40558.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47253000 57.5816 357.524 169.471 357.524 -700.369 100.522 169.471 100.522 -240.635 GPRESSURE: 47253000 -90.313 363.581 195.629 153.373 -584.443 5.33672 115.96 83.5837 -264.461 PRESSAVG: 47253000 -6.78192 16.4582 -37.7782 16.4582 -41.2314 18.4131 -37.7782 18.4131 12.4245 GPRESSAVG: 47253000 -6.26394 20.2204 -36.9866 15.952 -43.2089 17.193 -36.6949 21.565 14.0297 TIMING: 47253000 CPU: 40558.5, 0.00843872/step Wall: 40558.5, 0.00843872/step, 6.43922 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47253000 1781.7758 10329.8068 6796.2296 86.2641 -67332.0586 -735.8814 0.0000 0.0000 21920.1313 -27153.7324 309.8123 -49073.8637 -26981.0966 311.7835 -294.4739 -313.0724 312422.1794 -11.8629 -11.8144 PRESSURE: 47253500 -87.9617 -62.7176 489.194 -62.7176 -599.612 155.224 489.194 155.224 -1.69114 GPRESSURE: 47253500 -259.057 -3.6713 326.686 125.129 -447.088 -15.4249 296.662 113.414 7.74319 PRESSAVG: 47253500 56.6824 30.6439 13.3491 30.6439 -63.093 -26.5135 13.3491 -26.5135 18.0379 GPRESSAVG: 47253500 56.3808 30.057 12.9798 30.3339 -63.8903 -24.7989 10.4003 -25.144 16.2455 TIMING: 47253500 CPU: 40562.7, 0.00843905/step Wall: 40562.7, 0.00843905/step, 6.43829 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47253500 1878.9077 10346.6304 6791.0383 87.4070 -67712.4982 -592.2749 0.0000 0.0000 22053.6167 -27147.1728 311.6989 -49200.7895 -26976.6896 309.8635 -229.7548 -232.8007 311931.5918 3.8758 2.9120 PRESSURE: 47254000 265.152 8.56874 -14.4701 8.56874 289.578 476.595 -14.4701 476.595 -314.198 GPRESSURE: 47254000 305.443 -49.1134 57.3075 -117.803 263.764 335.027 126.633 556.798 -340.24 PRESSAVG: 47254000 49.2136 10.8606 -31.8127 10.8606 -18.4358 -40.9481 -31.8127 -40.9481 -18.2259 GPRESSAVG: 47254000 50.2605 11.5372 -31.9228 12.9051 -20.0503 -38.3087 -31.0378 -42.7058 -21.0871 TIMING: 47254000 CPU: 40566.9, 0.00843928/step Wall: 40566.9, 0.00843928/step, 6.4373 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47254000 1846.7495 10389.1552 6837.4614 83.3688 -67459.8386 -751.6248 0.0000 0.0000 22151.5509 -26903.1776 313.0831 -49054.7285 -26717.7036 311.6870 80.1772 76.3223 309881.7179 4.1840 3.0411 LDB: ============= START OF LOAD BALANCING ============== 40571.5 LDB: ============== END OF LOAD BALANCING =============== 40571.5 LDB: =============== DONE WITH MIGRATION ================ 40571.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40571.8 LDB: Largest compute 1414 load 0.044711 is 14.9% of average load 0.299370 LDB: Average compute 0.010195 is 3.4% of average load 0.299370 LDB: TIME 40571.8 LOAD: AVG 0.29937 MAX 0.32917 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40571.8 LOAD: AVG 0.29937 MAX 0.32917 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40571.8 LOAD: AVG 0.29937 MAX 0.315763 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40571.8 LDB: =============== DONE WITH MIGRATION ================ 40571.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47254500 -344.693 199.832 -145.507 199.832 -52.3726 9.23958 -145.507 9.23958 -824.403 GPRESSURE: 47254500 -386.541 284.793 73.0596 114.594 23.7233 30.9843 -78.8705 60.922 -815.062 PRESSAVG: 47254500 47.9643 45.8389 -3.22186 45.8389 -21.3875 -14.4015 -3.22186 -14.4015 -13.7585 GPRESSAVG: 47254500 46.8667 44.5998 -3.40309 46.2221 -19.8037 -17.2425 -3.68727 -13.1163 -12.4645 TIMING: 47254500 CPU: 40571.2, 0.00857583/step Wall: 40571.2, 0.00857583/step, 6.54026 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47254500 1909.6362 10461.6759 6841.3459 94.5169 -67313.7137 -799.7692 0.0000 0.0000 21993.0988 -26813.2093 310.8436 -48806.3081 -26651.4331 312.4675 -407.1564 -392.6264 311308.4662 4.2728 4.8662 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 -201.536 167.979 -40.2437 167.979 -317.06 -107.845 -40.2437 -107.845 433.871 GPRESSURE: 47255000 -296.963 284.762 -0.209882 197.225 -229.931 -25.6232 43.2746 -118.624 451.513 PRESSAVG: 47255000 80.0092 46.2553 -8.95419 46.2553 -81.9439 71.8137 -8.95419 71.8137 -33.0547 GPRESSAVG: 47255000 79.5047 46.0575 -9.27812 45.7888 -80.4187 71.4215 -8.11846 72.7206 -33.7431 TIMING: 47255000 CPU: 40575.5, 0.0084774/step Wall: 40575.5, 0.0084774/step, 6.46401 hours remaining, 3875.371094 MB of memory 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 1909.1957 10269.4729 6844.7556 76.9798 -67685.1665 -516.4297 0.0000 0.0000 21926.4954 -27174.6968 309.9022 -49101.1922 -26996.4310 310.8934 -28.2413 -25.1268 311160.8884 -11.6631 -11.5524 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47255000 PRESSURE: 47255500 -112.514 -140.721 32.0465 -140.721 -645.632 453.226 32.0465 453.226 25.4224 GPRESSURE: 47255500 -194.063 -163.69 -45.9709 -251.815 -619.562 337.959 174.984 465.683 159.802 PRESSAVG: 47255500 61.3944 28.977 72.4735 28.977 -117.493 18.9431 72.4735 18.9431 -14.283 GPRESSAVG: 47255500 61.0315 29.2625 71.656 29.3595 -118.524 19.5969 75.5077 18.8152 -14.1665 TIMING: 47255500 CPU: 40579.7, 0.00848276/step Wall: 40579.7, 0.00848276/step, 6.46693 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47255500 1888.4243 10267.9118 6805.0203 88.2418 -67752.3637 -484.7673 0.0000 0.0000 21893.1099 -27294.4230 309.4304 -49187.5329 -27126.9554 310.3511 -244.2412 -217.9408 310905.2819 -23.4604 -23.8862 LDB: ============= START OF LOAD BALANCING ============== 40585.1 LDB: ============== END OF LOAD BALANCING =============== 40585.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40585.1 LDB: ============= START OF LOAD BALANCING ============== 40585.4 LDB: Largest compute 1414 load 0.044034 is 14.6% of average load 0.300752 LDB: Average compute 0.010263 is 3.4% of average load 0.300752 LDB: TIME 40585.4 LOAD: AVG 0.300752 MAX 0.327092 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40585.4 LOAD: AVG 0.300752 MAX 0.327092 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40585.4 LOAD: AVG 0.300752 MAX 0.316753 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40585.4 LDB: =============== DONE WITH MIGRATION ================ 40585.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47256000 103.399 -83.3218 -148.396 -83.3218 -398.934 297.505 -148.396 297.505 -15.1473 GPRESSURE: 47256000 34.6873 -54.3602 -80.7781 17.5532 -371.502 197.505 -116.092 541.961 113.064 PRESSAVG: 47256000 64.2378 50.4921 -37.4206 50.4921 -33.2447 17.3922 -37.4206 17.3922 11.8273 GPRESSAVG: 47256000 63.8037 49.6796 -38.1901 50.2423 -34.0239 15.3956 -38.4125 18.2319 11.9862 TIMING: 47256000 CPU: 40583.9, 0.00848658/step Wall: 40583.9, 0.00848658/step, 6.46866 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47256000 1878.4152 10230.3033 6899.3655 77.0784 -67968.0160 -496.2037 0.0000 0.0000 22093.2441 -27285.8132 312.2590 -49379.0573 -27104.2915 309.8416 -103.5608 -74.5836 309133.6982 14.2735 13.9220 PRESSURE: 47256500 -341.383 -290.187 -447.708 -290.187 -225.142 502.515 -447.708 502.515 -201.429 GPRESSURE: 47256500 -341.968 -258.692 -299.845 -288.239 -148.841 366.568 -138.833 610.227 -190.348 PRESSAVG: 47256500 38.0048 32.4726 5.39079 32.4726 -22.8866 -6.17916 5.39079 -6.17916 10.7436 GPRESSAVG: 47256500 38.168 32.9861 5.03745 33.4615 -22.0708 -5.26036 6.5295 -6.28559 11.4222 TIMING: 47256500 CPU: 40588.2, 0.00850276/step Wall: 40588.2, 0.00850276/step, 6.47981 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47256500 1870.3138 10504.6700 6842.8153 83.3544 -67833.0665 -649.2309 0.0000 0.0000 21817.3000 -27363.8440 308.3589 -49181.1440 -27197.6395 309.9306 -255.9846 -227.0522 311036.2302 8.6206 9.1731 PRESSURE: 47257000 161.427 -235 194.222 -235 175.082 269.174 194.222 269.174 -389.545 GPRESSURE: 47257000 92.4279 -184.339 105.529 -179.673 285.914 250.638 117.684 78.3665 -412.939 PRESSAVG: 47257000 49.8639 46.0543 31.1527 46.0543 -78.3419 73.4638 31.1527 73.4638 43.4494 GPRESSAVG: 47257000 48.8087 45.0497 32.4188 45.762 -77.2812 73.1012 30.6039 71.4005 44.663 TIMING: 47257000 CPU: 40592.4, 0.00846542/step Wall: 40592.4, 0.00846542/step, 6.45018 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47257000 1834.6955 10454.1174 6748.8094 87.4456 -67803.7575 -538.3507 0.0000 0.0000 21832.3632 -27384.6770 308.5718 -49217.0402 -27219.3254 309.6539 -17.6789 -11.5324 310656.7832 4.9905 5.3968 PRESSURE: 47257500 175.311 337.817 38.4935 337.817 802.687 186.094 38.4935 186.094 -121.708 GPRESSURE: 47257500 382.521 306.832 149.009 178.291 696.896 125.464 -129.463 307.145 -119.548 PRESSAVG: 47257500 25.6843 15.3611 63.7022 15.3611 -36.962 30.9114 63.7022 30.9114 -25.5838 GPRESSAVG: 47257500 25.5827 16.8905 64.4893 16.1104 -36.3922 30.6093 64.6164 27.9935 -26.5359 TIMING: 47257500 CPU: 40596.6, 0.00842959/step Wall: 40596.6, 0.00842959/step, 6.42171 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47257500 1844.9641 10338.6084 6805.7323 81.1205 -67747.7614 -618.5186 0.0000 0.0000 21803.4338 -27492.4210 308.1629 -49295.8548 -27329.1883 309.4531 285.4300 319.9560 309635.2071 -12.2872 -12.4484 LDB: ============= START OF LOAD BALANCING ============== 40598.6 LDB: ============== END OF LOAD BALANCING =============== 40598.6 LDB: =============== DONE WITH MIGRATION ================ 40598.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40599 LDB: Largest compute 2939 load 0.046072 is 15.3% of average load 0.300881 LDB: Average compute 0.010265 is 3.4% of average load 0.300881 LDB: TIME 40599 LOAD: AVG 0.300881 MAX 0.322349 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40599 LOAD: AVG 0.300881 MAX 0.322349 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40599 LOAD: AVG 0.300881 MAX 0.31728 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40599 LDB: =============== DONE WITH MIGRATION ================ 40599 Info: useSync: 1 useProxySync: 0 PRESSURE: 47258000 181.973 203.951 59.447 203.951 -201.869 -219.933 59.447 -219.933 378.184 GPRESSURE: 47258000 179.867 219.772 74.9439 246.409 -159.009 -42.9224 82.254 -89.212 394.982 PRESSAVG: 47258000 -43.5279 -20.1386 -49.4313 -20.1386 24.945 43.8818 -49.4313 43.8818 -14.7826 GPRESSAVG: 47258000 -42.7983 -20.7771 -49.775 -18.3484 24.7512 43.0978 -49.2114 45.7597 -14.8489 TIMING: 47258000 CPU: 40600.9, 0.00847075/step Wall: 40600.9, 0.00847075/step, 6.45189 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47258000 1826.6326 10337.2819 6859.7147 78.1961 -67790.7358 -654.5946 0.0000 0.0000 21835.6728 -27507.8324 308.6186 -49343.5052 -27326.2717 309.2422 119.4294 138.6135 309994.1350 -11.1218 -10.9653 PRESSURE: 47258500 -291.119 186.212 -132.405 186.212 -141.696 -192.025 -132.405 -192.025 -713.016 GPRESSURE: 47258500 -154.303 32.5727 -40.2773 273.088 -331.669 -242.777 -177.845 -113.74 -641.575 PRESSAVG: 47258500 83.7537 -44.3317 33.6348 -44.3317 -54.8382 -16.2906 33.6348 -16.2906 -8.05097 GPRESSAVG: 47258500 83.7851 -46.4821 34.0216 -43.3592 -55.0798 -16.4833 33.0059 -17.03 -6.62516 TIMING: 47258500 CPU: 40605.1, 0.0084235/step Wall: 40605.1, 0.0084235/step, 6.41473 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47258500 1874.4235 10478.8127 6885.9573 81.7164 -67677.5757 -701.4441 0.0000 0.0000 21749.9028 -27308.2072 307.4063 -49058.1100 -27147.1724 309.1116 -381.9437 -375.8492 310099.7261 6.9548 7.3601 PRESSURE: 47259000 -148.823 40.4458 -182.36 40.4458 -28.988 -153.57 -182.36 -153.57 19.8046 GPRESSURE: 47259000 -174.959 53.2874 -162.82 -63.9554 9.3877 -69.8478 -91.0108 -78.4838 69.2141 PRESSAVG: 47259000 18.3152 13.2003 27.9264 13.2003 -4.01631 2.64435 27.9264 2.64435 -13.0971 GPRESSAVG: 47259000 19.9253 13.7274 29.321 15.1407 -3.98205 4.56133 27.2424 2.29468 -14.5628 TIMING: 47259000 CPU: 40609.3, 0.00847738/step Wall: 40609.3, 0.00847738/step, 6.45458 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47259000 1893.3004 10400.6635 6868.0762 74.4198 -67618.6471 -624.4789 0.0000 0.0000 21856.9888 -27149.6773 308.9199 -49006.6661 -26970.8490 311.4255 -52.6688 -32.1189 309878.3290 0.4006 0.4601 LDB: ============= START OF LOAD BALANCING ============== 40612.1 LDB: ============== END OF LOAD BALANCING =============== 40612.1 LDB: =============== DONE WITH MIGRATION ================ 40612.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40612.5 LDB: Largest compute 1414 load 0.046114 is 15.4% of average load 0.299535 LDB: Average compute 0.010253 is 3.4% of average load 0.299535 LDB: TIME 40612.5 LOAD: AVG 0.299535 MAX 0.328457 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40612.5 LOAD: AVG 0.299535 MAX 0.328457 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40612.5 LOAD: AVG 0.299535 MAX 0.315256 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40612.5 LDB: =============== DONE WITH MIGRATION ================ 40612.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47259500 -511.157 -7.18218 45.1839 -7.18218 -526.106 319.937 45.1839 319.937 -94.102 GPRESSURE: 47259500 -486.386 151.237 305.168 -38.8766 -476.008 172.598 -11.4083 479.419 -161.962 PRESSAVG: 47259500 72.7463 -5.38589 65.0394 -5.38589 -34.8574 7.22236 65.0394 7.22236 25.2403 GPRESSAVG: 47259500 72.9036 -7.11833 64.1255 -5.45938 -34.1809 6.84878 65.2547 8.68758 28.2927 TIMING: 47259500 CPU: 40613.6, 0.00849102/step Wall: 40613.6, 0.00849102/step, 6.46379 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47259500 1905.0166 10286.4729 6821.6070 88.2308 -67559.0112 -734.3499 0.0000 0.0000 22020.6298 -27171.4040 311.2327 -49192.0338 -27003.2589 310.7368 -377.1216 -374.7852 311573.6912 21.0430 22.3385 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 -238.467 59.3969 151.292 59.3969 -721.703 304.242 151.292 304.242 -299.857 GPRESSURE: 47260000 -155.618 23.1478 55.2884 138.073 -541.084 488.521 -30.9677 414.186 -495.835 PRESSAVG: 47260000 48.0254 -10.1584 8.80096 -10.1584 -50.7373 46.3812 8.80096 46.3812 -45.3483 GPRESSAVG: 47260000 48.979 -9.24907 6.49056 -10.165 -49.431 49.0812 8.60347 45.4296 -43.817 TIMING: 47260000 CPU: 40617.8, 0.00842481/step Wall: 40617.8, 0.00842482/step, 6.41222 hours remaining, 3875.371094 MB of memory 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 1898.1076 10383.1087 6808.2631 83.8031 -67447.0783 -867.3223 0.0000 0.0000 21958.3845 -27182.7335 310.3530 -49141.1180 -27010.2613 309.9764 -420.0091 -397.5125 312156.9296 -16.0201 -14.7563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47260000 PRESSURE: 47260500 -62.7526 48.8397 -94.6413 48.8397 -154.021 -334.377 -94.6413 -334.377 -333.53 GPRESSURE: 47260500 5.51277 -238.69 -70.7631 -27.0776 -218.313 -331.465 6.60528 -224.843 -260.802 PRESSAVG: 47260500 72.5482 58.9116 91.0161 58.9116 -76.0154 81.5113 91.0161 81.5113 30.5701 GPRESSAVG: 47260500 73.1758 57.4905 90.5974 60.2818 -75.5879 80.4075 89.1102 82.6293 28.7959 TIMING: 47260500 CPU: 40622, 0.00840682/step Wall: 40622, 0.00840682/step, 6.39735 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47260500 1933.9001 10429.2892 6835.1689 90.3580 -67969.2977 -397.6223 0.0000 0.0000 21984.1430 -27094.0608 310.7170 -49078.2038 -26918.6350 310.5346 -183.4344 -157.8676 312883.5250 9.0343 8.7946 LDB: ============= START OF LOAD BALANCING ============== 40625.7 LDB: ============== END OF LOAD BALANCING =============== 40625.7 LDB: =============== DONE WITH MIGRATION ================ 40625.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40626 LDB: Largest compute 1260 load 0.043888 is 14.6% of average load 0.300149 LDB: Average compute 0.010200 is 3.4% of average load 0.300149 LDB: TIME 40626 LOAD: AVG 0.300149 MAX 0.325867 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40626 LOAD: AVG 0.300149 MAX 0.325867 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40626 LOAD: AVG 0.300149 MAX 0.315414 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40626 LDB: =============== DONE WITH MIGRATION ================ 40626 Info: useSync: 1 useProxySync: 0 PRESSURE: 47261000 268.649 -43.7719 56.5024 -43.7719 88.3334 39.0669 56.5024 39.0669 655.088 GPRESSURE: 47261000 318.023 -41.7776 -67.9267 126.626 111.212 89.8996 -97.3775 126.505 648.719 PRESSAVG: 47261000 34.0334 -0.903574 43.2852 -0.903574 -68.5745 104.544 43.2852 104.544 -47.6483 GPRESSAVG: 47261000 33.8486 -1.95101 41.9117 -0.641603 -65.5888 104.238 42.6404 105.126 -49.0131 TIMING: 47261000 CPU: 40626.2, 0.00844923/step Wall: 40626.2, 0.00844923/step, 6.42846 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47261000 1924.9456 10369.8626 6818.7522 84.8108 -67704.6559 -509.1765 0.0000 0.0000 21964.8159 -27050.6454 310.4439 -49015.4613 -26879.9710 310.5667 337.3568 359.3180 311028.9732 -27.3965 -26.9178 PRESSURE: 47261500 -16.7828 -188.301 -232.841 -188.301 -548.85 -9.76077 -232.841 -9.76077 210.935 GPRESSURE: 47261500 -101.065 -281.987 -351.109 -285.544 -504.575 83.1628 -28.4541 -58.132 301.523 PRESSAVG: 47261500 93.045 -14.7614 26.0884 -14.7614 -122.868 79.0449 26.0884 79.0449 -17.9892 GPRESSAVG: 47261500 94.3721 -14.2307 27.6356 -16.3674 -122.29 78.0103 24.916 80.5568 -17.9903 TIMING: 47261500 CPU: 40630.4, 0.00843074/step Wall: 40630.4, 0.00843074/step, 6.41321 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47261500 1873.1708 10377.4684 6851.3805 80.2346 -67366.3477 -758.7698 0.0000 0.0000 22111.7447 -26831.1186 312.5205 -48942.8633 -26659.0241 311.2572 -118.2327 -101.3725 311396.9184 -15.9372 -15.3026 PRESSURE: 47262000 -4.64903 -22.7385 167.508 -22.7385 -145.172 -108.634 167.508 -108.634 -218.499 GPRESSURE: 47262000 101.612 -29.9978 217.425 -94.4421 -219.923 -178.348 127.996 -216.056 -224.06 PRESSAVG: 47262000 76.7704 60.5461 44.0161 60.5461 -41.5828 9.93576 44.0161 9.93576 17.2821 GPRESSAVG: 47262000 75.0806 59.0433 45.6169 61.6205 -40.8038 10.2427 41.9409 9.14989 17.2328 TIMING: 47262000 CPU: 40634.6, 0.0084249/step Wall: 40634.6, 0.0084249/step, 6.4076 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47262000 1931.9171 10330.7145 6899.5165 70.9892 -67522.1890 -775.9055 0.0000 0.0000 22011.0625 -27053.8946 311.0975 -49064.9571 -26879.2690 312.5583 -122.7733 -114.1237 311111.1375 17.4899 17.1699 LDB: ============= START OF LOAD BALANCING ============== 40639.2 LDB: ============== END OF LOAD BALANCING =============== 40639.2 LDB: =============== DONE WITH MIGRATION ================ 40639.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40639.5 LDB: Largest compute 2961 load 0.047228 is 15.7% of average load 0.300428 LDB: Average compute 0.010224 is 3.4% of average load 0.300428 LDB: TIME 40639.5 LOAD: AVG 0.300428 MAX 0.326212 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40639.5 LOAD: AVG 0.300428 MAX 0.326212 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40639.5 LOAD: AVG 0.300428 MAX 0.316911 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40639.5 LDB: =============== DONE WITH MIGRATION ================ 40639.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47262500 597.722 374.082 -49.2663 374.082 230.049 105.568 -49.2663 105.568 -353.794 GPRESSURE: 47262500 560.733 355.644 -85.2097 123.121 154.74 13.1816 -50.1217 268.632 -224.635 PRESSAVG: 47262500 49.9434 -35.3131 -46.1281 -35.3131 -76.8565 18.0064 -46.1281 18.0064 7.77368 GPRESSAVG: 47262500 49.7248 -33.5069 -47.4017 -37.4549 -76.1784 17.2832 -44.8742 19.7012 6.13576 TIMING: 47262500 CPU: 40638.9, 0.00846612/step Wall: 40638.9, 0.00846612/step, 6.43778 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47262500 1840.8653 10337.4663 6801.7635 85.8049 -67923.0617 -518.1900 0.0000 0.0000 21929.3405 -27446.0113 309.9425 -49375.3517 -27278.6589 310.0518 157.9926 163.6127 310289.8816 -6.3798 -6.7726 PRESSURE: 47263000 -10.4268 155.732 -50.7802 155.732 43.902 275.458 -50.7802 275.458 -210.075 GPRESSURE: 47263000 42.6507 218.875 85.3912 86.3201 -54.2324 313.112 -0.166199 192.95 -123.359 PRESSAVG: 47263000 19.1739 -27.1127 51.0046 -27.1127 23.7246 32.4016 51.0046 32.4016 -13.7953 GPRESSAVG: 47263000 19.2086 -29.3779 54.0953 -24.7678 23.7005 32.7925 50.8134 31.5385 -14.3574 TIMING: 47263000 CPU: 40643.1, 0.00841677/step Wall: 40643.1, 0.00841677/step, 6.39909 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47263000 1834.5872 10402.5616 6824.4541 90.6298 -67642.7531 -662.6234 0.0000 0.0000 21857.7414 -27295.4024 308.9305 -49153.1437 -27121.0018 310.2500 -58.8665 -44.9801 310516.3362 9.7010 9.5172 PRESSURE: 47263500 12.9918 -21.6168 175.906 -21.6168 -227.923 40.2008 175.906 40.2008 -69.4518 GPRESSURE: 47263500 107.97 203.998 133.317 60.8879 -211.937 -149.37 124.899 19.9519 -134.623 PRESSAVG: 47263500 -15.0064 -97.971 -10.5244 -97.971 62.6847 0.147975 -10.5244 0.147975 7.29834 GPRESSAVG: 47263500 -15.0988 -96.2962 -11.9446 -98.8716 62.8273 2.26481 -11.4677 -0.41077 7.92088 TIMING: 47263500 CPU: 40647.3, 0.008488/step Wall: 40647.3, 0.00848799/step, 6.45205 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47263500 1813.7363 10393.5052 6861.5131 77.1038 -67685.0821 -631.0899 0.0000 0.0000 21953.7148 -27216.5987 310.2870 -49170.3135 -27043.4652 309.9223 -94.7945 -79.5299 311708.3363 18.3255 18.5498 LDB: ============= START OF LOAD BALANCING ============== 40652.7 LDB: ============== END OF LOAD BALANCING =============== 40652.7 LDB: =============== DONE WITH MIGRATION ================ 40652.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40653 LDB: Largest compute 145 load 0.043326 is 14.5% of average load 0.299521 LDB: Average compute 0.010216 is 3.4% of average load 0.299521 LDB: TIME 40653 LOAD: AVG 0.299521 MAX 0.324044 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40653 LOAD: AVG 0.299521 MAX 0.324044 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40653 LOAD: AVG 0.299521 MAX 0.315872 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40653 LDB: =============== DONE WITH MIGRATION ================ 40653 Info: useSync: 1 useProxySync: 0 PRESSURE: 47264000 -635.329 89.9849 40.9964 89.9849 -53.7973 322.487 40.9964 322.487 -182.797 GPRESSURE: 47264000 -521.406 64.8858 -85.0379 -26.8005 65.3545 295.172 52.3394 425.002 -411.802 PRESSAVG: 47264000 -47.7822 4.28628 55.9382 4.28628 11.9047 -8.2364 55.9382 -8.2364 -1.74361 GPRESSAVG: 47264000 -46.6382 5.24323 55.7739 5.15664 13.4225 -8.95276 57.2097 -7.58498 -2.53727 TIMING: 47264000 CPU: 40651.5, 0.00842944/step Wall: 40651.5, 0.00842944/step, 6.40637 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47264000 1881.1775 10389.6316 6824.1477 82.9547 -67784.9582 -520.9203 0.0000 0.0000 21796.9778 -27330.9892 308.0717 -49127.9669 -27164.1613 309.9803 -290.6410 -289.2848 311409.8645 -12.5404 -11.9177 PRESSURE: 47264500 -64.6503 -105.585 -140.729 -105.585 -87.7865 -66.848 -140.729 -66.848 -285.034 GPRESSURE: 47264500 7.08892 -118.839 47.3828 -200.125 -173.751 82.1192 -213.615 -54.9184 -224.832 PRESSAVG: 47264500 -6.55482 19.5229 0.413462 19.5229 5.93567 -62.5275 0.413462 -62.5275 9.16255 GPRESSAVG: 47264500 -4.1214 17.9727 1.52487 20.3588 4.99771 -63.4199 -2.53408 -64.6005 10.6539 TIMING: 47264500 CPU: 40655.7, 0.00838406/step Wall: 40655.7, 0.00838406/step, 6.37072 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47264500 1910.9668 10324.9733 6805.3233 85.9574 -67571.0614 -752.3354 0.0000 0.0000 22032.4506 -27163.7253 311.3998 -49196.1759 -26987.2606 310.8255 -145.8237 -130.4979 311712.9526 2.8478 3.8434 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 -161.959 -158.193 -493.965 -158.193 -131.75 146.076 -493.965 146.076 278.042 GPRESSURE: 47265000 -222.534 -55.7639 -269.032 -111.317 -16.8184 46.4038 -487.855 178.724 294.856 PRESSAVG: 47265000 32.46 39.9785 -21.8336 39.9785 14.5078 20.8626 -21.8336 20.8626 -7.54562 GPRESSAVG: 47265000 30.9541 39.9866 -20.036 40.3105 14.2641 20.0386 -20.9273 19.9217 -7.62649 TIMING: 47265000 CPU: 40660, 0.00849415/step Wall: 40660, 0.00849415/step, 6.45319 hours remaining, 3875.371094 MB of memory 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 1844.4180 10289.1355 6850.9952 83.5775 -67478.5455 -548.4783 0.0000 0.0000 21931.9689 -27026.9287 309.9796 -48958.8976 -26852.9795 310.7662 -5.2227 18.5014 311761.3352 13.1407 12.5306 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47265000 PRESSURE: 47265500 -544.529 236.123 -7.92484 236.123 -572.585 469.436 -7.92484 469.436 -188.712 GPRESSURE: 47265500 -463.769 317.463 -78.8099 39.2318 -740.682 326.13 -37.0727 522.037 -78.0654 PRESSAVG: 47265500 -3.01491 1.8798 -28.9095 1.8798 5.1707 58.2123 -28.9095 58.2123 23.9349 GPRESSAVG: 47265500 -2.39712 1.19126 -28.8415 1.23104 4.87404 56.1095 -26.8792 55.9074 23.5095 TIMING: 47265500 CPU: 40664.2, 0.00842883/step Wall: 40664.2, 0.00842883/step, 6.4024 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47265500 1902.3131 10388.1120 6839.3321 102.4741 -67308.2251 -817.4971 0.0000 0.0000 21925.8271 -26967.6639 309.8928 -48893.4910 -26799.1375 310.2228 -435.2753 -427.5054 312334.9832 8.6969 8.6621 LDB: ============= START OF LOAD BALANCING ============== 40666.2 LDB: ============== END OF LOAD BALANCING =============== 40666.2 LDB: =============== DONE WITH MIGRATION ================ 40666.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40666.5 LDB: Largest compute 1150 load 0.044355 is 14.8% of average load 0.299641 LDB: Average compute 0.010207 is 3.4% of average load 0.299641 LDB: TIME 40666.5 LOAD: AVG 0.299641 MAX 0.321406 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40666.5 LOAD: AVG 0.299641 MAX 0.321406 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40666.5 LOAD: AVG 0.299641 MAX 0.316086 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40666.5 LDB: =============== DONE WITH MIGRATION ================ 40666.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47266000 -138.34 -114.782 102.231 -114.782 59.6852 -172.065 102.231 -172.065 -58.0336 GPRESSURE: 47266000 -97.3579 74.9212 72.8141 -18.0328 258.975 -456.468 113.238 59.6333 -291.224 PRESSAVG: 47266000 -1.43605 -44.9169 26.4872 -44.9169 47.753 17.3677 26.4872 17.3677 -29.2951 GPRESSAVG: 47266000 -0.833891 -45.4881 26.869 -42.0241 48.949 14.6797 27.6682 20.8421 -28.6332 TIMING: 47266000 CPU: 40668.4, 0.00840208/step Wall: 40668.4, 0.00840208/step, 6.38091 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47266000 1931.0249 10460.9852 6852.6812 73.6948 -67605.0043 -645.6226 0.0000 0.0000 22188.7736 -26743.4671 313.6092 -48932.2407 -26562.2515 312.6218 -45.5628 -43.2023 311124.1461 5.6740 6.4940 PRESSURE: 47266500 -257.198 -4.14629 356.362 -4.14629 -118.703 -129.859 356.362 -129.859 382.161 GPRESSURE: 47266500 -200.675 -193.651 336.859 19.731 22.3637 -104.997 326.237 59.2879 277.618 PRESSAVG: 47266500 -73.2431 -46.9415 -37.2665 -46.9415 44.1505 65.5531 -37.2665 65.5531 -2.48967 GPRESSAVG: 47266500 -74.0629 -44.7086 -37.0391 -47.5496 44.7664 66.3772 -39.0797 64.6929 -0.622671 TIMING: 47266500 CPU: 40672.6, 0.00841638/step Wall: 40672.6, 0.00841638/step, 6.3906 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47266500 1884.9550 10358.0293 6834.7009 87.7578 -67896.1448 -482.1376 0.0000 0.0000 22138.4960 -27074.3434 312.8986 -49212.8394 -26916.8026 311.3091 2.0866 33.1025 310476.8736 -10.5274 -9.9731 PRESSURE: 47267000 259.172 -260.493 -121.391 -260.493 455.82 7.33489 -121.391 7.33489 -206.365 GPRESSURE: 47267000 285.418 -197.287 -269.286 -166.65 412.108 -76.9979 -185.295 133.248 -170.115 PRESSAVG: 47267000 -15.7898 -3.89135 26.219 -3.89135 31.5658 130.921 26.219 130.921 1.76335 GPRESSAVG: 47267000 -14.2965 -3.96688 27.0751 -3.12215 30.109 133.12 27.5051 128.735 1.22342 TIMING: 47267000 CPU: 40676.8, 0.00847499/step Wall: 40676.8, 0.00847499/step, 6.43393 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47267000 1832.7630 10441.4671 6779.5661 94.3931 -67700.9384 -631.2619 0.0000 0.0000 22111.7665 -27072.2446 312.5208 -49184.0111 -26900.4310 311.3944 169.5427 175.8039 311573.3876 5.8465 5.6786 LDB: ============= START OF LOAD BALANCING ============== 40679.7 LDB: ============== END OF LOAD BALANCING =============== 40679.7 LDB: =============== DONE WITH MIGRATION ================ 40679.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40680 LDB: Largest compute 2961 load 0.043314 is 14.4% of average load 0.299991 LDB: Average compute 0.010199 is 3.4% of average load 0.299991 LDB: TIME 40680 LOAD: AVG 0.299991 MAX 0.329916 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40680 LOAD: AVG 0.299991 MAX 0.329916 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40680 LOAD: AVG 0.299991 MAX 0.316101 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40680 LDB: =============== DONE WITH MIGRATION ================ 40680 Info: useSync: 1 useProxySync: 0 PRESSURE: 47267500 161.757 -238.599 510.085 -238.599 241.265 323.34 510.085 323.34 -238.996 GPRESSURE: 47267500 183.729 -193.857 411.722 -220.706 345.046 168.456 536.53 293.808 -358.753 PRESSAVG: 47267500 49.401 -6.04252 -50.3501 -6.04252 -14.1632 26.8147 -50.3501 26.8147 15.5028 GPRESSAVG: 47267500 48.8138 -7.78901 -50.5729 -5.96641 -15.8346 26.4074 -50.1484 28.6175 15.3839 TIMING: 47267500 CPU: 40681.1, 0.00841978/step Wall: 40681.1, 0.00841978/step, 6.39085 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47267500 1852.3947 10382.2815 6829.8563 79.5808 -67738.8082 -567.7547 0.0000 0.0000 22029.5482 -27132.9014 311.3588 -49162.4496 -26955.3081 311.3314 54.6757 56.6740 310812.9409 16.9135 16.1210 PRESSURE: 47268000 -646.784 221.07 294.48 221.07 -388.099 190.869 294.48 190.869 -486.107 GPRESSURE: 47268000 -492.744 389.319 292.022 292.455 -418.848 278.08 283.051 288.197 -565.436 PRESSAVG: 47268000 5.43901 -13.3784 -75.8298 -13.3784 -59.0653 -4.8389 -75.8298 -4.8389 -32.2614 GPRESSAVG: 47268000 6.88877 -13.6832 -75.8382 -14.7784 -59.2087 -2.69163 -77.454 -4.3452 -32.422 TIMING: 47268000 CPU: 40685.3, 0.00841451/step Wall: 40685.3, 0.00841451/step, 6.38568 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47268000 1818.0720 10428.3758 6811.0274 98.9216 -67416.4439 -783.5461 0.0000 0.0000 21979.3981 -27064.1951 310.6500 -49043.5932 -26896.4750 311.0532 -506.9967 -492.3425 313220.8042 -28.6293 -28.2473 PRESSURE: 47268500 187.366 -624.8 -84.3391 -624.8 281.974 51.6879 -84.3391 51.6879 192.565 GPRESSURE: 47268500 203.276 -602.414 -83.9084 -446.528 375.729 38.3523 -168.33 14.0331 184.79 PRESSAVG: 47268500 -25.6091 -42.8601 -44.3507 -42.8601 -37.1067 24.3254 -44.3507 24.3254 39.1805 GPRESSAVG: 47268500 -23.9627 -42.4501 -43.6327 -44.8889 -36.6064 22.6436 -42.851 22.9198 37.1782 TIMING: 47268500 CPU: 40689.5, 0.0084581/step Wall: 40689.5, 0.0084581/step, 6.41759 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47268500 1840.1788 10295.8083 6816.5173 75.0547 -67650.3532 -535.3892 0.0000 0.0000 22029.6725 -27128.5109 311.3605 -49158.1834 -26952.6297 311.2753 220.6353 254.5985 311841.8465 -7.8451 -7.7970 LDB: ============= START OF LOAD BALANCING ============== 40693.1 LDB: ============== END OF LOAD BALANCING =============== 40693.1 LDB: =============== DONE WITH MIGRATION ================ 40693.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40693.5 LDB: Largest compute 89 load 0.047451 is 15.8% of average load 0.300388 LDB: Average compute 0.010202 is 3.4% of average load 0.300388 LDB: TIME 40693.5 LOAD: AVG 0.300388 MAX 0.321924 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40693.5 LOAD: AVG 0.300388 MAX 0.321924 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40693.5 LOAD: AVG 0.300388 MAX 0.316787 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40693.5 LDB: =============== DONE WITH MIGRATION ================ 40693.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47269000 239.716 -164.953 -138.576 -164.953 -338.687 -98.7715 -138.576 -98.7715 -548.163 GPRESSURE: 47269000 280.19 -12.1694 -9.03809 -111.025 -218.854 -134.622 -359.759 -197.693 -629.245 PRESSAVG: 47269000 -4.13895 35.6407 -32.2215 35.6407 5.91177 3.46389 -32.2215 3.46389 0.617239 GPRESSAVG: 47269000 -4.58399 34.3825 -33.4136 38.3338 6.19836 3.94091 -33.4849 2.00052 0.389831 TIMING: 47269000 CPU: 40693.7, 0.00841618/step Wall: 40693.7, 0.00841618/step, 6.38461 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47269000 1881.0775 10410.7320 6828.4798 82.4091 -67757.5335 -433.5975 0.0000 0.0000 21883.6503 -27104.7824 309.2967 -48988.4327 -26935.1438 310.8776 -215.7110 -189.3031 312408.9196 0.7967 0.6681 PRESSURE: 47269500 50.9558 42.827 -198.473 42.827 53.6834 -121.864 -198.473 -121.864 71.2365 GPRESSURE: 47269500 135.744 -23.604 -133.014 -132.856 -26.2839 -122.694 -212.683 -107.017 121.201 PRESSAVG: 47269500 -17.4049 45.2037 16.315 45.2037 -10.1758 -41.4751 16.315 -41.4751 8.0303 GPRESSAVG: 47269500 -17.7061 45.7045 16.2105 45.9352 -9.99083 -42.0325 15.6057 -40.7564 7.69352 TIMING: 47269500 CPU: 40697.9, 0.00843475/step Wall: 40697.9, 0.00843475/step, 6.39753 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47269500 1892.8338 10241.9153 6851.5616 81.8683 -67748.6551 -496.3799 0.0000 0.0000 22028.0894 -27148.7667 311.3381 -49176.8561 -26981.2641 309.8888 58.6252 76.8869 312340.1866 -6.5168 -6.6678 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 -245.776 0.318727 -222.86 0.318727 -51.2562 132.534 -222.86 132.534 -119.185 GPRESSURE: 47270000 -98.4459 91.0921 -310.021 -126.963 -75.9025 192.374 -166.906 156.788 -89.9477 PRESSAVG: 47270000 26.622 -0.434678 -47.8678 -0.434678 6.04868 -0.349557 -47.8678 -0.349557 -33.0709 GPRESSAVG: 47270000 27.1598 0.788625 -48.6196 0.180894 4.79784 -2.08253 -48.9123 -0.54578 -33.2185 TIMING: 47270000 CPU: 40702.1, 0.0084404/step Wall: 40702.1, 0.0084404/step, 6.40063 hours remaining, 3875.371094 MB of memory 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 1909.1391 10332.7294 6825.6634 75.2279 -67757.2829 -474.0886 0.0000 0.0000 21917.5898 -27171.0217 309.7764 -49088.6115 -26996.0141 310.5081 -138.7390 -88.0987 312409.4608 -0.1334 -0.4203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47270000 LDB: ============= START OF LOAD BALANCING ============== 40706.6 LDB: ============== END OF LOAD BALANCING =============== 40706.6 LDB: =============== DONE WITH MIGRATION ================ 40706.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40707 LDB: Largest compute 2961 load 0.043062 is 14.4% of average load 0.299608 LDB: Average compute 0.010214 is 3.4% of average load 0.299608 LDB: TIME 40707 LOAD: AVG 0.299608 MAX 0.323349 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40707 LOAD: AVG 0.299608 MAX 0.323349 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40707 LOAD: AVG 0.299608 MAX 0.315948 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40707 LDB: =============== DONE WITH MIGRATION ================ 40707 Info: useSync: 1 useProxySync: 0 PRESSURE: 47270500 90.3877 36.6995 -370.949 36.6995 -25.501 75.7258 -370.949 75.7258 348.813 GPRESSURE: 47270500 124.268 -127.588 -348.613 245.013 36.8097 12.2981 -455.503 -157.387 369.778 PRESSAVG: 47270500 18.8892 -84.112 -25.7571 -84.112 -21.2276 -1.77721 -25.7571 -1.77721 -23.8162 GPRESSAVG: 47270500 17.6948 -85.4669 -25.0659 -83.2208 -21.1512 1.47079 -26.1599 -1.28701 -24.4453 TIMING: 47270500 CPU: 40706.4, 0.00842318/step Wall: 40706.4, 0.00842317/step, 6.3864 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47270500 1865.6424 10368.1677 6858.4150 80.0838 -68127.1282 -411.0065 0.0000 0.0000 21874.9266 -27490.8992 309.1734 -49365.8259 -27316.8147 310.0821 137.8999 176.9519 311723.3305 -8.7182 -9.3006 PRESSURE: 47271000 55.6599 273.164 671 273.164 -282.295 18.7557 671 18.7557 -312.958 GPRESSURE: 47271000 48.7849 148.406 696.277 148.441 -264.544 123.482 699.096 265.204 -320.317 PRESSAVG: 47271000 6.12014 -48.1652 -14.803 -48.1652 16.5242 -29.727 -14.803 -29.727 -5.41435 GPRESSAVG: 47271000 6.06854 -49.9016 -15.87 -47.3955 15.8711 -32.0279 -12.9233 -29.7641 -5.41862 TIMING: 47271000 CPU: 40710.6, 0.00839958/step Wall: 40710.6, 0.00839958/step, 6.36735 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47271000 1878.4861 10378.7396 6818.5787 81.2651 -67789.1053 -767.3045 0.0000 0.0000 21898.9830 -27500.3573 309.5134 -49399.3403 -27333.1999 308.8896 -179.8642 -178.6919 309949.9896 5.7433 5.5070 PRESSURE: 47271500 -47.4385 -137.369 -16.8421 -137.369 485.556 22.4448 -16.8421 22.4448 648.367 GPRESSURE: 47271500 -46.5043 -26.5305 39.1809 -221.414 478.847 53.1606 -178.97 21.285 651.479 PRESSAVG: 47271500 13.7364 -30.0816 10.046 -30.0816 -25.5878 -3.4755 10.046 -3.4755 4.53101 GPRESSAVG: 47271500 13.5004 -30.3692 12.2353 -30.081 -24.1626 -3.9531 8.83238 -2.54225 4.95087 TIMING: 47271500 CPU: 40714.8, 0.00842557/step Wall: 40714.8, 0.00842557/step, 6.38588 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47271500 1836.2399 10160.7645 6780.8103 81.6997 -67685.6328 -680.4539 0.0000 0.0000 21889.1130 -27617.4594 309.3739 -49506.5724 -27447.6908 309.2129 362.1615 361.2740 310625.0306 -2.4401 -1.9038 LDB: ============= START OF LOAD BALANCING ============== 40720.1 LDB: ============== END OF LOAD BALANCING =============== 40720.1 LDB: =============== DONE WITH MIGRATION ================ 40720.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40720.4 LDB: Largest compute 2961 load 0.044040 is 14.7% of average load 0.300352 LDB: Average compute 0.010251 is 3.4% of average load 0.300352 LDB: TIME 40720.4 LOAD: AVG 0.300352 MAX 0.318096 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40720.4 LOAD: AVG 0.300352 MAX 0.318096 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40720.4 LOAD: AVG 0.300352 MAX 0.316847 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40720.4 LDB: =============== DONE WITH MIGRATION ================ 40720.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47272000 33.916 140.372 29.6179 140.372 -182.338 -135.608 29.6179 -135.608 599.394 GPRESSURE: 47272000 212.306 109.304 184.795 81.9382 -264.875 -85.4905 -113.885 -181.261 597.824 PRESSAVG: 47272000 20.536 54.6238 -40.262 54.6238 6.66356 -30.2871 -40.262 -30.2871 0.497602 GPRESSAVG: 47272000 18.5335 55.5438 -39.3331 53.4325 5.52579 -31.3185 -37.9813 -31.9435 1.56641 TIMING: 47272000 CPU: 40719, 0.00840506/step Wall: 40719, 0.00840506/step, 6.36917 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47272000 1863.4077 10332.6482 6745.8692 96.4483 -67840.4644 -722.2874 0.0000 0.0000 21909.5936 -27614.7848 309.6634 -49524.3784 -27441.1116 308.1828 150.3240 181.7518 310075.8008 9.2324 8.5419 PRESSURE: 47272500 167.996 3.41718 268.533 3.41718 481.866 -470.508 268.533 -470.508 312.343 GPRESSURE: 47272500 305.46 -64.8177 347.711 -90.5889 486.825 -313.719 140.244 -487.192 209.704 PRESSAVG: 47272500 -56.3836 -8.17944 3.31668 -8.17944 27.1672 62.3349 3.31668 62.3349 6.28274 GPRESSAVG: 47272500 -57.2634 -9.17199 1.03897 -6.33283 26.6833 63.3251 1.545 60.2246 7.84477 TIMING: 47272500 CPU: 40723.2, 0.00842666/step Wall: 40723.2, 0.00842666/step, 6.38437 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47272500 1876.6047 10204.2317 6854.4145 81.0129 -67856.5485 -559.4522 0.0000 0.0000 21950.1497 -27449.5873 310.2366 -49399.7370 -27274.1896 309.2027 320.7350 333.9967 311288.0102 -7.6446 -7.5784 PRESSURE: 47273000 594.148 442.759 -203.98 442.759 116.137 -98.835 -203.98 -98.835 256.345 GPRESSURE: 47273000 794.511 278.576 -125.678 448.316 23.0452 -196.331 -13.4412 96.1212 170.131 PRESSAVG: 47273000 51.565 -24.0863 -17.7128 -24.0863 3.378 -31.3688 -17.7128 -31.3688 6.15529 GPRESSAVG: 47273000 50.9208 -22.5091 -15.046 -24.3611 3.22096 -30.7726 -15.6644 -28.9174 4.40915 TIMING: 47273000 CPU: 40727.4, 0.00851452/step Wall: 40727.4, 0.00851452/step, 6.44975 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47273000 1861.4581 10400.6648 6795.9540 92.9613 -67869.8175 -552.0218 0.0000 0.0000 21944.9946 -27325.8065 310.1637 -49270.8011 -27147.1498 310.1510 322.2099 329.2292 310305.1985 20.3661 19.5170 PRESSURE: 47273500 -497.301 -460.208 -128.537 -460.208 163.306 -181.749 -128.537 -181.749 146.52 GPRESSURE: 47273500 -401.215 -505.995 -104.174 -543.132 228.222 -292.743 -175.853 -52.1752 69.1149 PRESSAVG: 47273500 59.9295 -26.01 38.4109 -26.01 2.78298 -74.3145 38.4109 -74.3145 22.2129 GPRESSAVG: 47273500 57.3792 -27.8735 37.2387 -27.1875 3.05581 -74.0197 38.5068 -74.4645 21.6747 TIMING: 47273500 CPU: 40731.7, 0.00842905/step Wall: 40731.7, 0.00842905/step, 6.38383 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47273500 1903.6155 10331.5358 6802.1315 99.0270 -67880.5237 -523.3877 0.0000 0.0000 21966.9219 -27300.6796 310.4736 -49267.6016 -27128.5262 310.9881 -62.4917 -34.6262 310706.6622 28.3085 27.3699 LDB: ============= START OF LOAD BALANCING ============== 40733.6 LDB: ============== END OF LOAD BALANCING =============== 40733.6 LDB: =============== DONE WITH MIGRATION ================ 40733.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40734 LDB: Largest compute 2961 load 0.044831 is 14.9% of average load 0.300381 LDB: Average compute 0.010225 is 3.4% of average load 0.300381 LDB: TIME 40734 LOAD: AVG 0.300381 MAX 0.326063 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40734 LOAD: AVG 0.300381 MAX 0.326063 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40734 LOAD: AVG 0.300381 MAX 0.316857 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40734 LDB: =============== DONE WITH MIGRATION ================ 40734 Info: useSync: 1 useProxySync: 0 PRESSURE: 47274000 82.3284 -10.6454 -275.783 -10.6454 555.382 -302.397 -275.783 -302.397 -162.719 GPRESSURE: 47274000 -101.168 41.0493 -277.765 -63.3778 559.807 -320.52 -227.642 -238.565 95.8276 PRESSAVG: 47274000 -42.4016 -34.7813 -42.3796 -34.7813 54.8269 -63.9595 -42.3796 -63.9595 -19.0692 GPRESSAVG: 47274000 -41.5756 -32.2246 -40.6425 -32.8419 53.2881 -64.33 -44.4182 -65.7395 -19.2882 TIMING: 47274000 CPU: 40735.9, 0.00847096/step Wall: 40735.9, 0.00847096/step, 6.4144 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47274000 1875.6144 10410.8254 6782.8259 107.5054 -67699.7497 -626.4953 0.0000 0.0000 21930.0045 -27219.4692 309.9518 -49149.4738 -27049.2373 310.4246 158.3304 184.8220 312072.8857 -2.2147 -2.5252 PRESSURE: 47274500 -38.0042 25.954 96.1 25.954 82.7522 -289.56 96.1 -289.56 -364.01 GPRESSURE: 47274500 -62.0198 125.802 292.437 -195.686 261.477 -232.051 80.9627 -190.077 -467.899 PRESSAVG: 47274500 18.5591 -32.3431 -47.0406 -32.3431 -10.5783 -35.0666 -47.0406 -35.0666 14.1661 GPRESSAVG: 47274500 18.678 -34.4266 -47.4535 -32.093 -11.7824 -35.9725 -44.6062 -34.3154 13.2734 TIMING: 47274500 CPU: 40740.1, 0.0084442/step Wall: 40740.1, 0.0084442/step, 6.39296 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47274500 1855.7798 10343.8835 6814.5014 73.7986 -67711.8102 -754.5009 0.0000 0.0000 21946.3439 -27432.0040 310.1828 -49378.3479 -27254.3607 310.1323 -106.4205 -89.4807 311575.3124 7.3823 6.7230 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 -44.2181 -524.886 -209.17 -524.886 257.546 123.793 -209.17 123.793 95.3105 GPRESSURE: 47275000 20.454 -463.091 -262.455 -184.421 355.796 161.302 -84.6802 199.474 64.9749 PRESSAVG: 47275000 -15.8332 -34.0684 -55.0254 -34.0684 -24.5511 -30.9685 -55.0254 -30.9685 -1.81867 GPRESSAVG: 47275000 -18.2715 -33.89 -57.3992 -31.7768 -24.4838 -31.3063 -53.1379 -29.427 -0.168765 TIMING: 47275000 CPU: 40744.3, 0.00844268/step Wall: 40744.3, 0.00844268/step, 6.39064 hours remaining, 3875.371094 MB of memory 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 1828.9902 10359.0751 6810.8235 88.6623 -68008.8308 -602.8935 0.0000 0.0000 22175.2678 -27348.9053 313.4183 -49524.1731 -27180.0683 310.1282 102.8796 147.0749 311108.7094 -14.0677 -14.3080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47275000 LDB: ============= START OF LOAD BALANCING ============== 40747.1 LDB: ============== END OF LOAD BALANCING =============== 40747.1 LDB: =============== DONE WITH MIGRATION ================ 40747.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40747.5 LDB: Largest compute 1414 load 0.046568 is 15.5% of average load 0.300770 LDB: Average compute 0.010256 is 3.4% of average load 0.300770 LDB: TIME 40747.5 LOAD: AVG 0.30077 MAX 0.32181 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40747.5 LOAD: AVG 0.30077 MAX 0.32181 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40747.5 LOAD: AVG 0.30077 MAX 0.316595 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40747.5 LDB: =============== DONE WITH MIGRATION ================ 40747.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47275500 346.193 16.6354 -118.463 16.6354 242.736 561.52 -118.463 561.52 49.6138 GPRESSURE: 47275500 457.891 -44.2314 5.01329 67.7885 216.55 462.333 -155.975 360.205 -63.5114 PRESSAVG: 47275500 -31.7329 3.47249 25.673 3.47249 14.5378 -11.2321 25.673 -11.2321 7.97419 GPRESSAVG: 47275500 -31.7268 1.15383 27.1288 3.46241 14.6908 -11.9479 22.7856 -12.8798 7.15115 TIMING: 47275500 CPU: 40748.6, 0.00848551/step Wall: 40748.6, 0.00848551/step, 6.42188 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47275500 1875.0339 10349.4924 6807.6669 77.3176 -67665.2879 -711.5361 0.0000 0.0000 21860.7245 -27406.5886 308.9727 -49267.3131 -27233.6225 310.3598 212.8477 203.6433 311598.1082 -3.0736 -3.2949 PRESSURE: 47276000 -103.047 308.739 -220.07 308.739 175.946 -237.381 -220.07 -237.381 -330.345 GPRESSURE: 47276000 32.7087 305.702 -82.3372 138.6 191.941 -232.86 -200.638 -405.121 -411.135 PRESSAVG: 47276000 -9.01318 42.2728 -46.9759 42.2728 36.1051 -7.09064 -46.9759 -7.09064 9.67225 GPRESSAVG: 47276000 -9.4202 42.7427 -46.1729 42.3263 36.1441 -5.73501 -46.2946 -7.64243 8.76069 TIMING: 47276000 CPU: 40752.8, 0.00845824/step Wall: 40752.8, 0.00845824/step, 6.40007 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47276000 1862.9095 10416.0145 6780.2853 80.8279 -67791.7593 -625.4221 0.0000 0.0000 21781.5815 -27495.5627 307.8541 -49277.1442 -27325.4674 308.5776 -85.8151 -62.1620 312562.6939 12.2547 11.8282 PRESSURE: 47276500 -411.808 354.277 -130.041 354.277 -1119.88 -18.0131 -130.041 -18.0131 -667.193 GPRESSURE: 47276500 -511.434 285.236 -134.35 323.141 -947.142 17.5782 -322.931 -160.957 -706.222 PRESSAVG: 47276500 -1.89098 -30.5563 -4.0889 -30.5563 -12.3281 -34.7013 -4.0889 -34.7013 -20.9636 GPRESSAVG: 47276500 -2.21542 -32.3694 -4.72733 -33.217 -9.6721 -36.0859 -4.87928 -35.3916 -19.9594 TIMING: 47276500 CPU: 40757.1, 0.00851704/step Wall: 40757.1, 0.00851704/step, 6.44338 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47276500 1892.8868 10385.1889 6830.8195 74.4448 -67686.7996 -676.2065 0.0000 0.0000 21867.7344 -27311.9315 309.0717 -49179.6659 -27134.9215 310.0677 -732.9601 -721.5994 311423.5692 -11.7276 -10.6157 LDB: ============= START OF LOAD BALANCING ============== 40760.7 LDB: ============== END OF LOAD BALANCING =============== 40760.7 LDB: =============== DONE WITH MIGRATION ================ 40760.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40761.1 LDB: Largest compute 1282 load 0.041077 is 13.7% of average load 0.300337 LDB: Average compute 0.010220 is 3.4% of average load 0.300337 LDB: TIME 40761.1 LOAD: AVG 0.300337 MAX 0.322284 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40761.1 LOAD: AVG 0.300337 MAX 0.322284 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40761.1 LOAD: AVG 0.300337 MAX 0.316652 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40761.1 LDB: =============== DONE WITH MIGRATION ================ 40761.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47277000 -172.518 -79.8427 -190.481 -79.8427 -176.048 0.364332 -190.481 0.364332 373.591 GPRESSURE: 47277000 -99.0895 -118.321 -89.3143 -121.297 -132.409 12.9602 -164.62 -93.3204 374.017 PRESSAVG: 47277000 39.6503 -10.8706 -11.9227 -10.8706 -16.774 -48.8285 -11.9227 -48.8285 -0.59117 GPRESSAVG: 47277000 38.5555 -11.8629 -11.8238 -7.80044 -19.1481 -49.1225 -10.4377 -49.0579 -0.53686 TIMING: 47277000 CPU: 40761.3, 0.00848768/step Wall: 40761.3, 0.00848768/step, 6.41999 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47277000 1937.8334 10388.8352 6738.1145 87.2125 -67931.0923 -407.4572 0.0000 0.0000 21840.7195 -27345.8345 308.6899 -49186.5540 -27173.3740 310.2699 8.3420 47.5060 311442.6683 7.4284 6.2902 PRESSURE: 47277500 -550.652 108.549 -104.083 108.549 163.971 -145.54 -104.083 -145.54 138.221 GPRESSURE: 47277500 -503 209.936 -62.7357 -64.2554 195.181 15.9891 -236.408 -170.122 147.352 PRESSAVG: 47277500 35.6012 0.58877 -38.8228 0.58877 -33.108 -41.6486 -38.8228 -41.6486 -28.8043 GPRESSAVG: 47277500 37.1024 0.797738 -36.8793 -0.117652 -33.0543 -42.9327 -39.4761 -44.2172 -28.5464 TIMING: 47277500 CPU: 40765.5, 0.00846337/step Wall: 40765.5, 0.00846337/step, 6.40042 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47277500 1861.9101 10414.1060 6786.0489 94.0631 -67940.9045 -635.2591 0.0000 0.0000 22174.3363 -27245.6993 313.4051 -49420.0355 -27064.0808 311.1116 -82.8199 -53.4890 310906.5976 -8.7704 -8.1661 PRESSURE: 47278000 207.36 322.575 -332.901 322.575 58.7664 -156.17 -332.901 -156.17 -243.662 GPRESSURE: 47278000 286.747 150.121 -368.57 185.526 -72.8236 -66.8022 -352.654 -59.5787 -109.966 PRESSAVG: 47278000 -8.29054 30.4557 -36.5056 30.4557 -9.80576 -24.6809 -36.5056 -24.6809 -19.4259 GPRESSAVG: 47278000 -9.53531 31.7915 -38.6252 31.7489 -11.9788 -25.866 -34.4738 -23.2092 -20.4122 TIMING: 47278000 CPU: 40769.7, 0.00842405/step Wall: 40769.7, 0.00842405/step, 6.36952 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47278000 1825.6466 10266.5727 6781.0882 83.3563 -68058.0405 -471.0538 0.0000 0.0000 22008.3124 -27564.1181 311.0586 -49572.4305 -27381.8776 309.4810 7.4881 34.6527 310909.8280 -12.5074 -13.9754 LDB: ============= START OF LOAD BALANCING ============== 40774.2 LDB: ============== END OF LOAD BALANCING =============== 40774.2 LDB: =============== DONE WITH MIGRATION ================ 40774.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40774.6 LDB: Largest compute 2939 load 0.043579 is 14.5% of average load 0.299523 LDB: Average compute 0.010211 is 3.4% of average load 0.299523 LDB: TIME 40774.6 LOAD: AVG 0.299523 MAX 0.32729 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40774.6 LOAD: AVG 0.299523 MAX 0.32729 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40774.6 LOAD: AVG 0.299523 MAX 0.315849 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40774.6 LDB: =============== DONE WITH MIGRATION ================ 40774.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47278500 -338.027 190.396 161.961 190.396 -357.351 -11.3098 161.961 -11.3098 259.862 GPRESSURE: 47278500 -333.414 346.767 113.703 256.697 -264.892 -103.641 45.2176 -80.673 168.993 PRESSAVG: 47278500 -20.9367 15.9712 -5.65365 15.9712 75.6365 -14.5384 -5.65365 -14.5384 5.33371 GPRESSAVG: 47278500 -18.8991 16.0447 -3.42604 14.3462 77.1229 -12.3269 -7.72458 -15.648 3.98424 TIMING: 47278500 CPU: 40774, 0.00843972/step Wall: 40774, 0.00843972/step, 6.38019 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47278500 1872.2186 10361.8531 6819.2437 82.6780 -67679.2720 -656.4394 0.0000 0.0000 21878.3661 -27321.3519 309.2220 -49199.7180 -27154.6834 309.8369 -145.1719 -143.1043 312141.0291 20.0112 20.7360 PRESSURE: 47279000 957.938 -106.592 -141.25 -106.592 897.662 128.822 -141.25 128.822 -292.84 GPRESSURE: 47279000 971.684 -60.769 -42.5562 -48.6247 833.625 111.751 -63.3664 157.615 -231.14 PRESSAVG: 47279000 -0.829909 13.2326 -7.57616 13.2326 23.0281 -23.5655 -7.57616 -23.5655 14.5327 GPRESSAVG: 47279000 -0.941362 12.1994 -8.87709 16.4122 22.1654 -25.4583 -6.24103 -23.8511 15.6648 TIMING: 47279000 CPU: 40778.2, 0.00844025/step Wall: 40778.2, 0.00844025/step, 6.37942 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47279000 1885.2418 10322.7927 6835.2064 72.7201 -68103.4406 -290.8580 0.0000 0.0000 21894.6409 -27383.6967 309.4520 -49278.3376 -27211.3018 309.8653 520.9196 524.7231 312017.3674 12.2436 12.2963 PRESSURE: 47279500 -104.523 195.484 -213.743 195.484 -46.013 -76.7592 -213.743 -76.7592 82.9737 GPRESSURE: 47279500 -104.751 60.063 -286.672 138.059 13.25 80.0488 55.5055 -19.1146 80.703 PRESSAVG: 47279500 -31.4623 -3.35541 -50.365 -3.35541 5.99795 53.4779 -50.365 53.4779 -2.72785 GPRESSAVG: 47279500 -31.7143 -0.724732 -51.766 -4.73254 7.09765 55.2529 -50.409 51.4138 -2.83463 TIMING: 47279500 CPU: 40782.4, 0.00848392/step Wall: 40782.4, 0.00848391/step, 6.41125 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47279500 1836.2915 10388.0786 6841.5083 80.9558 -67658.2595 -797.2569 0.0000 0.0000 21982.6310 -27326.0510 310.6956 -49308.6821 -27145.5484 310.0733 -22.5207 -3.5994 310858.8658 -9.3974 -9.1504 LDB: ============= START OF LOAD BALANCING ============== 40787.8 LDB: ============== END OF LOAD BALANCING =============== 40787.8 LDB: =============== DONE WITH MIGRATION ================ 40787.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40788.1 LDB: Largest compute 1106 load 0.042511 is 14.2% of average load 0.299583 LDB: Average compute 0.010231 is 3.4% of average load 0.299583 LDB: TIME 40788.1 LOAD: AVG 0.299583 MAX 0.321118 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40788.1 LOAD: AVG 0.299583 MAX 0.321118 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40788.1 LOAD: AVG 0.299583 MAX 0.316032 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40788.1 LDB: =============== DONE WITH MIGRATION ================ 40788.1 Info: useSync: 1 useProxySync: 0 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 -372.901 -94.2056 94.9407 -94.2056 151.17 314.957 94.9407 314.957 315.321 GPRESSURE: 47280000 -339.459 181.272 83.9999 -47.2948 80.136 126.622 -11.3458 285.667 381.917 PRESSAVG: 47280000 -19.2699 35.0039 91.4485 35.0039 -26.0301 51.7488 91.4485 51.7488 -7.36501 GPRESSAVG: 47280000 -18.8717 35.9887 90.7929 35.1125 -26.0352 49.6452 89.6944 50.3452 -7.30696 TIMING: 47280000 CPU: 40786.7, 0.00847887/step Wall: 40786.7, 0.00847888/step, 6.40626 hours remaining, 3875.371094 MB of memory 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 1812.8969 10389.5413 6805.3707 89.7202 -67554.2456 -647.3387 0.0000 0.0000 22099.0719 -27004.9832 312.3414 -49104.0551 -26828.6128 311.6516 31.1969 40.8646 311924.4145 -17.5550 -17.4046 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47280000 PRESSURE: 47280500 326.092 370.085 -48.5455 370.085 -169.256 32.4605 -48.5455 32.4605 48.3924 GPRESSURE: 47280500 248.945 417.091 -27.5749 139.659 -169.479 24.2781 -99.5437 -51.845 207.054 PRESSAVG: 47280500 -75.6978 27.9686 58.8071 27.9686 46.2156 26.6632 58.8071 26.6632 -12.7959 GPRESSAVG: 47280500 -76.2837 28.2595 58.0968 27.2657 45.4833 27.4868 59.0764 26.9438 -10.3277 TIMING: 47280500 CPU: 40790.9, 0.00843994/step Wall: 40790.9, 0.00843994/step, 6.37567 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47280500 1904.6519 10166.7865 6873.5038 81.5514 -67956.2456 -380.6600 0.0000 0.0000 21907.2865 -27403.1254 309.6308 -49310.4120 -27235.8340 310.4067 68.4093 95.5065 311484.8706 -14.0927 -13.7094 PRESSURE: 47281000 278.365 -219.488 492.594 -219.488 40.8601 -79.7611 492.594 -79.7611 159.302 GPRESSURE: 47281000 464.882 -251.124 294.9 -271.751 -177.559 -51.7782 386.658 -143.802 227.293 PRESSAVG: 47281000 -21.1471 -56.7999 26.6761 -56.7999 1.78944 61.1799 26.6761 61.1799 19.767 GPRESSAVG: 47281000 -21.1554 -57.1476 27.5764 -55.6228 3.77797 60.063 22.9982 64.2485 19.5277 TIMING: 47281000 CPU: 40795.1, 0.00842302/step Wall: 40795.1, 0.00842302/step, 6.36172 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47281000 1846.0546 10345.1153 6805.8044 78.1198 -68208.4074 -304.4999 0.0000 0.0000 21974.5758 -27463.2373 310.5818 -49437.8131 -27295.5629 309.4309 159.5089 171.5385 310950.6042 0.1365 0.7167 PRESSURE: 47281500 5.53027 -72.6828 -382.958 -72.6828 -499.5 -250.822 -382.958 -250.822 -312.73 GPRESSURE: 47281500 58.3657 27.6524 -275.008 -124.626 -509.093 -379.237 -303.954 -37.4555 -255.974 PRESSAVG: 47281500 33.2164 1.65102 11.947 1.65102 -18.9403 -21.0556 11.947 -21.0556 6.23203 GPRESSAVG: 47281500 32.901 1.15466 14.1589 1.15289 -19.3332 -19.0943 10.8679 -22.7498 6.50229 TIMING: 47281500 CPU: 40799.3, 0.0084459/step Wall: 40799.3, 0.0084459/step, 6.37783 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47281500 1868.1062 10344.3063 6756.5161 83.1933 -67651.1918 -676.5467 0.0000 0.0000 22002.5844 -27273.0322 310.9777 -49275.6166 -27098.8683 309.6699 -268.8997 -235.5669 310718.6625 6.8360 6.6900 LDB: ============= START OF LOAD BALANCING ============== 40801.3 LDB: ============== END OF LOAD BALANCING =============== 40801.3 LDB: =============== DONE WITH MIGRATION ================ 40801.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40801.6 LDB: Largest compute 1194 load 0.044025 is 14.7% of average load 0.299967 LDB: Average compute 0.010227 is 3.4% of average load 0.299967 LDB: TIME 40801.6 LOAD: AVG 0.299967 MAX 0.324088 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40801.6 LOAD: AVG 0.299967 MAX 0.324088 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40801.6 LOAD: AVG 0.299967 MAX 0.316424 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40801.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40801.6 PRESSURE: 47282000 130.427 -42.0356 -208.355 -42.0356 172.874 -101.454 -208.355 -101.454 -149.622 GPRESSURE: 47282000 19.0073 5.49385 -260.467 -47.9709 142.144 -186.191 -343.807 -74.1387 27.0171 PRESSAVG: 47282000 6.27999 6.81362 3.76592 6.81362 5.4314 47.9759 3.76592 47.9759 -8.5699 GPRESSAVG: 47282000 6.32365 6.84661 2.64792 6.43654 6.28812 47.1853 6.15603 48.6216 -7.93493 TIMING: 47282000 CPU: 40803.5, 0.00844746/step Wall: 40803.5, 0.00844746/step, 6.37783 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47282000 1929.0927 10397.7552 6885.9831 77.0620 -67885.0394 -604.4903 0.0000 0.0000 22037.2917 -27162.3451 311.4682 -49199.6368 -26993.8461 310.8474 51.2264 62.7230 310800.8341 1.0472 1.5589 PRESSURE: 47282500 224.776 -291.911 -303.117 -291.911 353.567 299.956 -303.117 299.956 874.291 GPRESSURE: 47282500 196.57 -197.568 -171.535 -405.421 375.822 275.937 -383.98 341.654 877.873 PRESSAVG: 47282500 16.1663 60.7869 38.305 60.7869 -3.43813 -12.5968 38.305 -12.5968 20.2874 GPRESSAVG: 47282500 14.3457 60.7149 40.5819 61.8604 -3.59547 -12.0466 37.2529 -14.9614 20.6197 TIMING: 47282500 CPU: 40807.8, 0.00842968/step Wall: 40807.8, 0.00842968/step, 6.36323 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47282500 1895.3512 10439.9549 6795.8061 66.8510 -68028.0731 -381.0839 0.0000 0.0000 21888.6064 -27322.5874 309.3667 -49211.1938 -27152.9068 311.2358 484.2113 483.4218 312051.7901 11.0052 10.4566 PRESSURE: 47283000 351.376 -166.456 -32.0362 -166.456 -148.552 -71.5633 -32.0362 -71.5633 -299.092 GPRESSURE: 47283000 291.628 -215.232 -17.9154 -111.049 -113.464 -45.015 -166.204 214.581 -223.184 PRESSAVG: 47283000 31.0599 -12.9456 12.952 -12.9456 -6.14965 51.1728 12.952 51.1728 -6.01745 GPRESSAVG: 47283000 30.1783 -13.3836 14.4464 -13.4352 -7.19213 51.1935 12.7506 51.1789 -5.81837 TIMING: 47283000 CPU: 40812, 0.00856905/step Wall: 40812, 0.00856905/step, 6.46726 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47283000 1907.4200 10346.9599 6870.9315 84.2113 -67684.0974 -679.8766 0.0000 0.0000 21880.8330 -27273.6183 309.2569 -49154.4514 -27104.1623 310.2815 -32.0895 -15.0064 311577.2929 6.2976 5.7226 LDB: ============= START OF LOAD BALANCING ============== 40814.9 LDB: ============== END OF LOAD BALANCING =============== 40814.9 LDB: =============== DONE WITH MIGRATION ================ 40814.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40815.2 LDB: Largest compute 1480 load 0.042202 is 14.1% of average load 0.299980 LDB: Average compute 0.010240 is 3.4% of average load 0.299980 LDB: TIME 40815.2 LOAD: AVG 0.29998 MAX 0.325368 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40815.2 LOAD: AVG 0.29998 MAX 0.325368 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40815.2 LOAD: AVG 0.29998 MAX 0.315832 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40815.2 LDB: =============== DONE WITH MIGRATION ================ 40815.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47283500 260.818 216.308 145.635 216.308 -41.205 -194.476 145.635 -194.476 -55.7286 GPRESSURE: 47283500 228.035 131.797 165.979 194.281 -5.49968 -507.535 34.3309 -154.549 9.11569 PRESSAVG: 47283500 -34.1189 -25.904 80.1621 -25.904 41.8118 -31.3656 80.1621 -31.3656 27.0621 GPRESSAVG: 47283500 -35.346 -26.4694 80.4798 -25.9334 39.8031 -31.2125 80.8025 -32.9646 25.8048 TIMING: 47283500 CPU: 40816.3, 0.0084992/step Wall: 40816.3, 0.0084992/step, 6.41335 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47283500 1878.4625 10511.1726 6873.8357 81.6400 -67925.3654 -496.9046 0.0000 0.0000 21867.3617 -27209.7975 309.0665 -49077.1591 -27031.3879 310.7009 54.6280 77.2170 310636.5605 11.5850 10.0873 PRESSURE: 47284000 461.763 -106.973 -14.7253 -106.973 366.416 -144.324 -14.7253 -144.324 -86.8515 GPRESSURE: 47284000 393.231 -135.055 -17.183 -78.2544 447.645 -52.662 -280.764 -115.047 -39.4265 PRESSAVG: 47284000 -3.45135 -67.0722 37.7623 -67.0722 9.70044 33.3401 37.7623 33.3401 -28.4825 GPRESSAVG: 47284000 -5.01962 -66.3994 38.7883 -68.1904 9.26989 34.0541 39.4587 30.875 -27.8197 TIMING: 47284000 CPU: 40820.5, 0.00843033/step Wall: 40820.5, 0.00843033/step, 6.36021 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47284000 1884.1422 10338.2709 6823.1858 90.9431 -67793.4563 -621.5038 0.0000 0.0000 21977.2607 -27301.1575 310.6197 -49278.4181 -27128.1387 309.7756 247.1091 267.1499 310878.7164 -7.4111 -7.8565 PRESSURE: 47284500 -90.1918 124.096 -14.6534 124.096 -331.91 430.936 -14.6534 430.936 -273.847 GPRESSURE: 47284500 -90.0552 136.917 106.501 36.7241 -381.418 469.61 -45.7693 145.214 -213.733 PRESSAVG: 47284500 -16.6087 -47.7583 -19.2787 -47.7583 16.5442 22.0336 -19.2787 22.0336 0.0653515 GPRESSAVG: 47284500 -16.0084 -46.7295 -21.0738 -48.297 17.6322 20.6592 -18.2016 23.5525 -1.26166 TIMING: 47284500 CPU: 40824.7, 0.00838941/step Wall: 40824.7, 0.00838941/step, 6.32818 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47284500 1886.2264 10319.8946 6853.5938 86.1454 -67565.6998 -604.0431 0.0000 0.0000 21911.1961 -27112.6866 309.6860 -49023.8827 -26933.8181 309.8317 -231.9831 -228.4023 312939.8655 0.0003 0.1207 LDB: ============= START OF LOAD BALANCING ============== 40828.3 LDB: ============== END OF LOAD BALANCING =============== 40828.3 LDB: =============== DONE WITH MIGRATION ================ 40828.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40828.7 LDB: Largest compute 1414 load 0.043401 is 14.6% of average load 0.297589 LDB: Average compute 0.010159 is 3.4% of average load 0.297589 LDB: TIME 40828.7 LOAD: AVG 0.297589 MAX 0.321378 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40828.7 LOAD: AVG 0.297589 MAX 0.321378 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40828.7 LOAD: AVG 0.297589 MAX 0.313614 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40828.7 LDB: =============== DONE WITH MIGRATION ================ 40828.7 Info: useSync: 1 useProxySync: 0 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 -53.1221 260.264 504.564 260.264 -119.995 88.2443 504.564 88.2443 371.274 GPRESSURE: 47285000 76.2513 91.1577 433.333 181.293 -135.556 186.437 502.077 -92.0052 300.656 PRESSAVG: 47285000 31.3838 66.4154 44.6932 66.4154 -50.3953 -0.758575 44.6932 -0.758575 18.7809 GPRESSAVG: 47285000 33.4691 65.6847 45.7664 66.9728 -51.5002 -0.595374 44.4126 -2.33673 17.5225 TIMING: 47285000 CPU: 40828.9, 0.00840871/step Wall: 40828.9, 0.00840871/step, 6.34157 hours remaining, 3875.371094 MB of memory 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 1877.0538 10219.2609 6853.2971 81.6679 -68134.0409 -303.0772 0.0000 0.0000 21835.3523 -27570.4861 308.6141 -49405.8384 -27400.2547 309.7243 66.0525 80.4505 311502.3170 -0.0769 -0.1696 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47285000 PRESSURE: 47285500 378.977 191.232 164.242 191.232 -791.245 -201.358 164.242 -201.358 -37.619 GPRESSURE: 47285500 324.478 304.027 99.2904 226.903 -723.74 -148.144 132.055 66.2516 52.6464 PRESSAVG: 47285500 -40.5345 62.6032 -3.72524 62.6032 26.9766 11.2191 -3.72524 11.2191 -10.8494 GPRESSAVG: 47285500 -40.4511 61.9036 -3.13901 61.7745 28.8626 10.6772 -3.602 11.9894 -12.0699 TIMING: 47285500 CPU: 40833.1, 0.00840347/step Wall: 40833.1, 0.00840347/step, 6.33645 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47285500 1855.8109 10201.2346 6804.8443 81.3540 -67693.7160 -767.0932 0.0000 0.0000 21901.3845 -27616.1808 309.5473 -49517.5654 -27427.8134 308.5988 -149.9623 -115.5384 311206.2185 -8.1358 -7.8861 PRESSURE: 47286000 -189.332 170.951 14.8019 170.951 552.099 -419.814 14.8019 -419.814 153.119 GPRESSURE: 47286000 -189.343 135.82 53.0226 142.732 631.16 -193.84 -47.5267 -358.133 188.709 PRESSAVG: 47286000 -1.87029 9.00775 89.701 9.00775 -11.6049 -11.5145 89.701 -11.5145 -11.7451 GPRESSAVG: 47286000 -2.34688 8.09337 88.0137 7.98723 -9.42041 -11.2049 90.3391 -12.9678 -11.3243 TIMING: 47286000 CPU: 40837.3, 0.00840964/step Wall: 40837.3, 0.00840964/step, 6.33993 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47286000 1851.4183 10308.3589 6806.9915 103.2194 -68128.4491 -264.9657 0.0000 0.0000 21768.9646 -27554.4622 307.6758 -49323.4267 -27374.7673 307.9251 171.9622 210.1751 312683.8720 -8.4068 -7.6972 LDB: ============= START OF LOAD BALANCING ============== 40841.8 LDB: ============== END OF LOAD BALANCING =============== 40841.8 LDB: =============== DONE WITH MIGRATION ================ 40841.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40842.2 LDB: Largest compute 2970 load 0.042830 is 14.3% of average load 0.299210 LDB: Average compute 0.010215 is 3.4% of average load 0.299210 LDB: TIME 40842.2 LOAD: AVG 0.29921 MAX 0.327114 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40842.2 LOAD: AVG 0.29921 MAX 0.327114 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40842.2 LOAD: AVG 0.29921 MAX 0.315586 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40842.2 LDB: =============== DONE WITH MIGRATION ================ 40842.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47286500 -504.89 -255.11 201.258 -255.11 -98.5014 236.375 201.258 236.375 117.315 GPRESSURE: 47286500 -465.764 -146.852 273.607 -303.718 -98.2182 271.93 117.881 299.983 183.049 PRESSAVG: 47286500 -3.3976 17.5388 -23.3956 17.5388 10.9081 -22.9321 -23.3956 -22.9321 2.93557 GPRESSAVG: 47286500 -4.74884 18.7508 -23.462 15.405 10.4341 -22.3579 -23.6786 -22.8833 2.69785 TIMING: 47286500 CPU: 40841.6, 0.00846767/step Wall: 40841.6, 0.00846767/step, 6.38251 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47286500 1868.1455 10310.3809 6787.6800 88.9452 -67976.1759 -366.6539 0.0000 0.0000 21907.9336 -27379.7445 309.6399 -49287.6782 -27208.9449 308.8174 -162.0255 -126.9778 312499.9734 3.4820 2.7944 PRESSURE: 47287000 21.0167 265.465 -345.26 265.465 -638.305 107.878 -345.26 107.878 568.084 GPRESSURE: 47287000 -20.93 123.902 -394.336 439.401 -437.615 104.996 -356.316 -48.5328 483.687 PRESSAVG: 47287000 -38.1529 3.61393 15.0942 3.61393 11.5901 28.3423 15.0942 28.3423 -21.4596 GPRESSAVG: 47287000 -40.4176 2.64871 14.4741 6.94927 12.3545 28.9276 15.0138 26.6256 -21.3841 TIMING: 47287000 CPU: 40845.8, 0.00845005/step Wall: 40845.8, 0.00845005/step, 6.36805 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47287000 1817.7485 10376.7149 6818.1935 72.2556 -67726.6047 -678.7293 0.0000 0.0000 21917.9573 -27402.4642 309.7816 -49320.4215 -27234.3845 309.8728 -16.4015 8.3807 311281.4484 -16.0075 -16.4824 PRESSURE: 47287500 506.737 333.868 -20.6121 333.868 -118.66 169.701 -20.6121 169.701 36.2202 GPRESSURE: 47287500 513.558 267.447 -5.65161 262.754 -113.474 141.388 -127.518 120.138 57.7861 PRESSAVG: 47287500 -2.81598 28.4682 -0.0349262 28.4682 -27.5277 -35.4794 -0.0349261 -35.4794 25.0935 GPRESSAVG: 47287500 -0.976484 26.9369 0.706832 29.4743 -27.4215 -34.1762 -1.56879 -37.7357 27.3643 TIMING: 47287500 CPU: 40850, 0.00846574/step Wall: 40850, 0.00846574/step, 6.3787 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47287500 1824.3338 10266.3358 6849.0578 85.7994 -67833.1212 -627.5077 0.0000 0.0000 21794.2328 -27640.8693 308.0329 -49435.1021 -27465.7452 308.4886 141.4323 152.6235 313013.9397 -1.7501 -0.3445 LDB: ============= START OF LOAD BALANCING ============== 40855.4 LDB: ============== END OF LOAD BALANCING =============== 40855.4 LDB: =============== DONE WITH MIGRATION ================ 40855.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40855.7 LDB: Largest compute 2970 load 0.043410 is 14.5% of average load 0.298522 LDB: Average compute 0.010207 is 3.4% of average load 0.298522 LDB: TIME 40855.7 LOAD: AVG 0.298522 MAX 0.325696 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40855.7 LOAD: AVG 0.298522 MAX 0.325696 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40855.7 LOAD: AVG 0.298522 MAX 0.314744 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40855.7 LDB: =============== DONE WITH MIGRATION ================ 40855.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47288000 -209.122 -15.4665 150.742 -15.4665 -360.219 24.5241 150.742 24.5241 -987.926 GPRESSURE: 47288000 -225.426 -96.5522 182.147 -87.2868 -246.729 6.78135 260.182 38.3343 -981.886 PRESSAVG: 47288000 35.1279 54.3131 44.6299 54.3131 -30.709 93.2216 44.6299 93.2216 16.7712 GPRESSAVG: 47288000 35.3065 53.1283 43.9172 53.6886 -32.1005 94.8743 44.8317 97.2337 19.3814 TIMING: 47288000 CPU: 40854.3, 0.00854581/step Wall: 40854.3, 0.00854581/step, 6.43785 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47288000 1908.7170 10421.0564 6804.3846 78.1004 -68023.4944 -459.3971 0.0000 0.0000 21876.6352 -27393.9980 309.1975 -49270.6331 -27223.0751 308.6659 -519.0892 -484.6806 311942.6519 7.0634 7.5292 PRESSURE: 47288500 147.278 202.434 -117.42 202.434 -330.959 76.9898 -117.42 76.9898 -292.523 GPRESSURE: 47288500 187.329 118.244 -136.304 215.71 -292.026 165.579 -76.16 134.955 -288.852 PRESSAVG: 47288500 60.0862 5.09382 -18.9674 5.09382 1.15482 43.6374 -18.9674 43.6374 -2.84566 GPRESSAVG: 47288500 59.8759 6.67587 -19.0022 5.45289 0.791061 43.0036 -19.0666 44.8669 -4.82766 TIMING: 47288500 CPU: 40858.5, 0.00840511/step Wall: 40858.5, 0.00840511/step, 6.33068 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47288500 1883.8205 10313.3929 6862.7173 82.2877 -67849.2794 -630.1803 0.0000 0.0000 21937.8828 -27399.3585 310.0632 -49337.2413 -27230.8834 308.9082 -158.7349 -131.1833 311858.4025 19.4651 18.6131 PRESSURE: 47289000 -142.847 143.109 177.567 143.109 213.336 218.721 177.567 218.721 -317.281 GPRESSURE: 47289000 -133.316 236.953 305.781 119.303 245.558 200.302 -30.3829 189.2 -312.465 PRESSAVG: 47289000 -51.7829 50.1613 -24.4757 50.1613 -40.4601 14.0769 -24.4757 14.0769 -2.87784 GPRESSAVG: 47289000 -53.539 49.3863 -24.1008 49.7313 -39.5909 14.0773 -25.8904 13.6807 -2.73509 TIMING: 47289000 CPU: 40862.7, 0.0084285/step Wall: 40862.7, 0.0084285/step, 6.34713 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47289000 1828.2105 10401.3841 6871.6176 72.7627 -67523.1641 -652.0552 0.0000 0.0000 21879.2639 -27121.9805 309.2347 -49001.2444 -26958.4783 309.4746 -82.2638 -66.7412 312171.6801 -31.7069 -31.9550 PRESSURE: 47289500 443.513 -73.262 -114.888 -73.262 -66.5111 252.935 -114.888 252.935 -8.74936 GPRESSURE: 47289500 483.598 -192.46 -136.649 68.0317 20.3656 118.171 1.57242 65.4379 -48.1028 PRESSAVG: 47289500 3.95052 28.2507 -23.7903 28.2507 -34.2101 -15.8624 -23.7903 -15.8624 -2.61656 GPRESSAVG: 47289500 5.78285 30.8213 -23.6363 27.791 -34.9705 -12.6826 -23.179 -16.4182 -2.7431 TIMING: 47289500 CPU: 40866.9, 0.00848022/step Wall: 40866.9, 0.00848021/step, 6.38489 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47289500 1845.8649 10388.1154 6795.2826 78.9565 -67875.2888 -387.5495 0.0000 0.0000 22025.4579 -27129.1610 311.3009 -49154.6189 -26945.2423 309.7471 122.7508 151.9537 312632.4720 -10.9587 -10.6436 LDB: ============= START OF LOAD BALANCING ============== 40868.9 LDB: ============== END OF LOAD BALANCING =============== 40868.9 LDB: =============== DONE WITH MIGRATION ================ 40868.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40869.3 LDB: Largest compute 1106 load 0.043393 is 14.6% of average load 0.298067 LDB: Average compute 0.010168 is 3.4% of average load 0.298067 LDB: TIME 40869.3 LOAD: AVG 0.298067 MAX 0.321481 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40869.3 LOAD: AVG 0.298067 MAX 0.321481 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40869.3 LOAD: AVG 0.298067 MAX 0.314424 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40869.3 LDB: =============== DONE WITH MIGRATION ================ 40869.3 Info: useSync: 1 useProxySync: 0 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 -328.093 44.9525 230.594 44.9525 -636.506 285.101 230.594 285.101 306.72 GPRESSURE: 47290000 -171.684 92.3299 348.255 11.2136 -551.457 404.584 153.506 214.302 147.02 PRESSAVG: 47290000 72.8532 12.0898 52.8272 12.0898 -111.708 41.2355 52.8272 41.2355 -2.78747 GPRESSAVG: 47290000 71.9555 8.64753 54.677 11.6554 -112.757 41.5778 52.2384 41.4162 -2.55372 TIMING: 47290000 CPU: 40871.2, 0.00853693/step Wall: 40871.2, 0.00853693/step, 6.42641 hours remaining, 3875.371094 MB of memory 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 1826.6704 10333.3903 6793.2147 82.1923 -67696.7387 -670.4153 0.0000 0.0000 22190.6887 -27140.9976 313.6363 -49331.6863 -26972.2216 310.7137 -219.2930 -192.0405 312271.7682 -13.8808 -14.4519 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47290000 PRESSURE: 47290500 -202.771 -46.6544 -147.599 -46.6544 -221.453 -197.085 -147.599 -197.085 83.646 GPRESSURE: 47290500 -245.293 -39.1975 -199.077 -88.8859 -242.505 -29.3984 14.8938 -281.609 206.871 PRESSAVG: 47290500 22.4623 43.4034 -22.0956 43.4034 -9.30884 20.8869 -22.0956 20.8869 26.7626 GPRESSAVG: 47290500 24.3499 43.3633 -21.8432 45.8876 -10.3574 21.68 -24.5946 21.8456 25.1785 TIMING: 47290500 CPU: 40875.4, 0.0084766/step Wall: 40875.4, 0.0084766/step, 6.37982 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47290500 1869.8903 10450.1942 6805.9915 79.8405 -67975.8054 -493.9161 0.0000 0.0000 21966.0622 -27297.7426 310.4615 -49263.8048 -27123.7769 310.4810 -113.5259 -93.6423 312254.9043 13.3053 13.0570 PRESSURE: 47291000 -47.6543 374.765 -441.466 374.765 -130.159 -61.2235 -441.466 -61.2235 -449.34 GPRESSURE: 47291000 -59.4339 229.401 -257.383 348.463 11.1693 -64.0713 -491.111 -29.0664 -491.108 PRESSAVG: 47291000 -37.7491 58.3967 11.2639 58.3967 30.6249 -1.97638 11.2639 -1.97638 8.41538 GPRESSAVG: 47291000 -38.0491 59.2556 11.9509 56.2169 31.5689 -4.48537 10.7138 -1.77662 8.45947 TIMING: 47291000 CPU: 40879.7, 0.00847631/step Wall: 40879.7, 0.00847631/step, 6.37842 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47291000 1884.4085 10363.2298 6844.9145 86.9730 -67630.3134 -773.5943 0.0000 0.0000 21985.3287 -27239.0531 310.7338 -49224.3818 -27062.6861 310.0798 -209.0511 -179.7909 311664.4944 0.4304 0.6597 LDB: ============= START OF LOAD BALANCING ============== 40882.5 LDB: ============== END OF LOAD BALANCING =============== 40882.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40882.5 LDB: ============= START OF LOAD BALANCING ============== 40882.9 LDB: Largest compute 1106 load 0.042701 is 14.3% of average load 0.299349 LDB: Average compute 0.010216 is 3.4% of average load 0.299349 LDB: TIME 40882.9 LOAD: AVG 0.299349 MAX 0.32781 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40882.9 LOAD: AVG 0.299349 MAX 0.32781 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40882.9 LOAD: AVG 0.299349 MAX 0.315725 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40882.9 LDB: =============== DONE WITH MIGRATION ================ 40882.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47291500 251.06 -161.463 -192.63 -161.463 -69.5315 -202.4 -192.63 -202.4 403.425 GPRESSURE: 47291500 330.781 -61.6292 -250.043 -13.8549 -65.914 -280.36 -192.582 -70.831 401.036 PRESSAVG: 47291500 -10.4392 -10.3955 26.4259 -10.3955 -26.2392 11.8947 26.4259 11.8947 17.8538 GPRESSAVG: 47291500 -9.89085 -12.8754 27.3268 -10.5046 -25.9002 12.1226 27.4477 10.0533 17.7295 TIMING: 47291500 CPU: 40884, 0.00853933/step Wall: 40884, 0.00853933/step, 6.42466 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47291500 1886.9193 10361.9493 6855.7976 76.1590 -67915.4741 -543.9163 0.0000 0.0000 21963.0940 -27315.4712 310.4195 -49278.5652 -27144.7076 310.7198 194.9844 221.9676 309864.9241 -6.2749 -6.0205 PRESSURE: 47292000 -265.298 118.826 -91.3679 118.826 -541.874 366.706 -91.3679 366.706 55.1141 GPRESSURE: 47292000 -190.005 310.438 -188.63 3.05533 -291.756 491.102 -59.0625 373.74 -157.893 PRESSAVG: 47292000 -38.5643 -4.97452 -15.9131 -4.97452 42.3408 46.6978 -15.9131 46.6978 -5.75663 GPRESSAVG: 47292000 -37.3275 -3.19628 -17.7902 -5.95251 41.0362 46.5086 -14.0452 46.7175 -7.12144 TIMING: 47292000 CPU: 40888.2, 0.00859008/step Wall: 40888.2, 0.00859008/step, 6.46165 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47292000 1854.2998 10365.5874 6802.4922 81.7506 -67540.4992 -756.1422 0.0000 0.0000 21932.9231 -27259.5884 309.9931 -49192.5115 -27094.3487 310.1407 -250.6860 -213.2180 310868.3169 -0.6601 -1.1376 PRESSURE: 47292500 340.905 -356.372 -16.1123 -356.372 119.414 -55.4948 -16.1123 -55.4948 -199.447 GPRESSURE: 47292500 581.104 -105.458 -135.091 -128.506 211.444 -58.748 96.7033 196.66 -396.32 PRESSAVG: 47292500 17.0414 -7.82159 -7.62442 -7.82159 -15.6752 46.0262 -7.62442 46.0262 -5.70824 GPRESSAVG: 47292500 18.2159 -6.96307 -7.44776 -7.22379 -15.2844 46.3514 -7.67581 45.456 -5.22981 TIMING: 47292500 CPU: 40892.5, 0.00856052/step Wall: 40892.5, 0.00856052/step, 6.43823 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47292500 1879.1608 10310.8623 6831.6599 78.9531 -67910.9367 -614.3141 0.0000 0.0000 21885.3566 -27539.2583 309.3208 -49424.6149 -27364.5508 309.2745 86.9572 132.0759 311035.1368 -1.4473 -0.7661 LDB: ============= START OF LOAD BALANCING ============== 40896.2 LDB: ============== END OF LOAD BALANCING =============== 40896.2 LDB: =============== DONE WITH MIGRATION ================ 40896.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40896.6 LDB: Largest compute 1106 load 0.051762 is 17.3% of average load 0.299386 LDB: Average compute 0.010229 is 3.4% of average load 0.299386 LDB: TIME 40896.6 LOAD: AVG 0.299386 MAX 0.33695 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40896.6 LOAD: AVG 0.299386 MAX 0.33695 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40896.6 LOAD: AVG 0.299386 MAX 0.315372 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40896.6 LDB: =============== DONE WITH MIGRATION ================ 40896.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47293000 -458.773 78.9012 -179.889 78.9012 -18.5778 63.4794 -179.889 63.4794 -273.23 GPRESSURE: 47293000 -433.715 124.642 -77.6132 129.928 -29.7688 -24.5666 -204.947 180.991 -268.326 PRESSAVG: 47293000 -8.11852 2.2225 -15.3825 2.2225 51.7936 30.6675 -15.3825 30.6675 26.4463 GPRESSAVG: 47293000 -7.91408 0.375838 -13.9803 3.43512 52.219 30.369 -14.6639 28.6851 27.6268 TIMING: 47293000 CPU: 40896.8, 0.00857264/step Wall: 40896.8, 0.00857264/step, 6.44615 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47293000 1918.1624 10405.6085 6843.1114 108.6017 -67749.7001 -633.2368 0.0000 0.0000 21814.8146 -27292.6384 308.3238 -49107.4530 -27123.7711 309.2541 -250.1936 -243.9368 310960.5348 23.3738 23.9772 PRESSURE: 47293500 -540.582 -7.61195 17.3729 -7.61195 -367.805 -153.82 17.3729 -153.82 18.5122 GPRESSURE: 47293500 -520.776 -210.819 90.1789 -13.5983 -267.093 -170.095 119.095 -49.6771 -79.5907 PRESSAVG: 47293500 -25.1806 -7.77765 -35.9635 -7.77765 68.5162 -32.4778 -35.9635 -32.4778 -13.6341 GPRESSAVG: 47293500 -25.563 -7.81515 -35.8721 -5.9217 67.7693 -33.6158 -37.494 -30.9352 -14.127 TIMING: 47293500 CPU: 40901, 0.00841123/step Wall: 40901, 0.00841123/step, 6.32361 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47293500 1878.7769 10355.9230 6843.0184 79.9281 -67676.0787 -684.1466 0.0000 0.0000 21930.7339 -27271.8448 309.9621 -49202.5788 -27100.4392 310.0923 -296.6252 -289.1535 311310.3695 9.9005 9.3598 PRESSURE: 47294000 274.461 126.286 -10.4134 126.286 -595.712 520.095 -10.4134 520.095 -408.265 GPRESSURE: 47294000 202.304 99.4722 -101.708 255.44 -588.999 340.638 -25.8946 394.541 -275.729 PRESSAVG: 47294000 48.5008 -2.55304 69.6805 -2.55304 12.296 18.0783 69.6805 18.0783 1.46244 GPRESSAVG: 47294000 45.4642 -3.40441 69.4126 -0.986625 13.8046 18.251 69.3051 13.5883 1.11397 TIMING: 47294000 CPU: 40905.3, 0.00851506/step Wall: 40905.3, 0.00851506/step, 6.40049 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47294000 1909.7562 10325.6354 6827.7300 81.7323 -67398.4049 -686.8323 0.0000 0.0000 21821.1168 -27119.2666 308.4129 -48940.3834 -26946.5322 310.5993 -243.1720 -220.8077 311846.1549 20.7531 20.1276 LDB: ============= START OF LOAD BALANCING ============== 40909.8 LDB: ============== END OF LOAD BALANCING =============== 40909.8 LDB: =============== DONE WITH MIGRATION ================ 40909.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40910.1 LDB: Largest compute 1106 load 0.044247 is 14.8% of average load 0.298491 LDB: Average compute 0.010205 is 3.4% of average load 0.298491 LDB: TIME 40910.1 LOAD: AVG 0.298491 MAX 0.319977 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40910.1 LOAD: AVG 0.298491 MAX 0.319977 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40910.1 LOAD: AVG 0.298491 MAX 0.314813 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40910.1 LDB: =============== DONE WITH MIGRATION ================ 40910.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47294500 351.544 -208.794 453.515 -208.794 762.19 46.7227 453.515 46.7227 254.199 GPRESSURE: 47294500 395.282 -221.014 502.328 -76.1166 647.367 91.0302 385.225 58.825 311.967 PRESSAVG: 47294500 15.1526 21.9762 -13.5435 21.9762 26.5799 57.1802 -13.5435 57.1802 30.5393 GPRESSAVG: 47294500 15.8199 23.9836 -11.8318 21.6506 24.6459 59.0024 -16.7717 58.978 31.1884 TIMING: 47294500 CPU: 40909.5, 0.00845595/step Wall: 40909.5, 0.00845595/step, 6.35488 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47294500 1851.6191 10333.6388 6812.6166 88.3054 -68049.9030 -176.9595 0.0000 0.0000 21835.3917 -27305.2908 308.6146 -49140.6824 -27135.0533 309.6657 455.9779 451.5387 311059.5159 24.0906 23.8847 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 -74.6524 339.244 -50.0016 339.244 -8.50138 340.951 -50.0016 340.951 558.12 GPRESSURE: 47295000 136.099 374.615 -157.545 408.731 -84.849 251.107 -42.5735 117.832 551.957 PRESSAVG: 47295000 73.1841 30.0566 -23.5437 30.0566 -26.5156 -7.64926 -23.5437 -7.64926 5.21232 GPRESSAVG: 47295000 74.1199 31.7621 -24.3809 29.4311 -27.5983 -5.43532 -23.3505 -7.39866 5.41064 TIMING: 47295000 CPU: 40913.7, 0.0084536/step Wall: 40913.7, 0.0084536/step, 6.35194 hours remaining, 3875.371094 MB of memory 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 1811.3246 10356.2430 6866.7962 81.4619 -67724.9486 -587.1710 0.0000 0.0000 21855.8398 -27340.4542 308.9036 -49196.2940 -27168.8528 310.3519 158.3220 201.0692 311692.7824 17.2936 17.3108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47295000 PRESSURE: 47295500 -472.126 -176.284 -199.263 -176.284 -279.124 -59.2291 -199.263 -59.2291 -508.391 GPRESSURE: 47295500 -453.906 37.6015 -265.286 -72.7136 -330.399 -94.6445 -102.195 83.7521 -392.561 PRESSAVG: 47295500 -24.6485 31.8213 -14.6179 31.8213 23.8554 39.5138 -14.6179 39.5138 -25.7253 GPRESSAVG: 47295500 -24.6371 30.8358 -14.3549 32.2427 23.518 38.6845 -16.4758 41.0111 -26.5883 TIMING: 47295500 CPU: 40918, 0.00843429/step Wall: 40918, 0.00843429/step, 6.33626 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47295500 1884.7543 10460.5813 6832.6153 94.0944 -67660.6624 -642.0800 0.0000 0.0000 21923.6874 -27107.0098 309.8626 -49030.6971 -26938.6458 309.7736 -419.8805 -392.2885 312491.5428 -8.8395 -9.2358 LDB: ============= START OF LOAD BALANCING ============== 40923.3 LDB: ============== END OF LOAD BALANCING =============== 40923.3 LDB: =============== DONE WITH MIGRATION ================ 40923.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40923.6 LDB: Largest compute 2939 load 0.042192 is 14.2% of average load 0.297895 LDB: Average compute 0.010163 is 3.4% of average load 0.297895 LDB: TIME 40923.6 LOAD: AVG 0.297895 MAX 0.320646 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40923.6 LOAD: AVG 0.297895 MAX 0.320646 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40923.6 LOAD: AVG 0.297895 MAX 0.314141 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40923.6 LDB: =============== DONE WITH MIGRATION ================ 40923.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47296000 213.688 -34.9773 98.1751 -34.9773 771.473 219.408 98.1751 219.408 389.462 GPRESSURE: 47296000 209.605 122.439 -75.1158 -143.969 867.383 227.056 -24.45 307.246 375.96 PRESSAVG: 47296000 -58.7251 74.7004 4.53879 74.7004 43.2911 13.0056 4.53879 13.0056 -8.30041 GPRESSAVG: 47296000 -60.8343 74.501 5.39727 73.1466 44.2979 14.6097 3.32804 12.7797 -7.94124 TIMING: 47296000 CPU: 40922.2, 0.00841669/step Wall: 40922.2, 0.00841669/step, 6.32187 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47296000 1844.6821 10359.4540 6849.5326 93.2070 -67988.1863 -196.4283 0.0000 0.0000 22132.5800 -26905.1588 312.8150 -49037.7389 -26732.5356 311.6326 458.2077 484.3159 312259.2375 -7.9115 -8.1592 PRESSURE: 47296500 -64.0211 125.223 124.2 125.223 -46.463 -273.278 124.2 -273.278 286.834 GPRESSURE: 47296500 -67.7696 -77.5726 230.21 -34.8837 3.61956 -222.268 277.442 -288.09 270.694 PRESSAVG: 47296500 -36.3514 -17.1495 -26.5325 -17.1495 24.3119 32.2759 -26.5325 32.2759 -37.6171 GPRESSAVG: 47296500 -33.3472 -19.439 -23.9176 -15.0814 26.411 31.0751 -27.6394 31.3157 -38.5867 TIMING: 47296500 CPU: 40926.4, 0.00848171/step Wall: 40926.4, 0.0084817/step, 6.36952 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47296500 1851.3118 10456.5603 6852.8641 72.3965 -67482.4784 -814.2735 0.0000 0.0000 21883.9787 -27179.6404 309.3013 -49063.6191 -27008.9225 311.3801 58.7832 68.8481 312298.4743 -16.5522 -15.1743 PRESSURE: 47297000 -38.3263 23.4323 378.626 23.4323 -338.707 -59.925 378.626 -59.925 -2.12567 GPRESSURE: 47297000 35.8239 -268.07 252.34 233.783 -233.43 195.615 314.916 -91.5577 -104.206 PRESSAVG: 47297000 -27.9553 -9.83195 55.8021 -9.83195 17.123 12.2015 55.8021 12.2015 41.3884 GPRESSAVG: 47297000 -28.6621 -10.3203 54.9493 -12.4166 17.2273 11.7387 58.1233 12.5472 41.5074 TIMING: 47297000 CPU: 40930.6, 0.00843914/step Wall: 40930.6, 0.00843915/step, 6.33639 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47297000 1860.3811 10270.9866 6813.0331 68.3680 -67581.7322 -658.3605 0.0000 0.0000 22023.9361 -27203.3879 311.2794 -49227.3239 -27027.9984 310.4178 -126.3862 -100.6041 311511.7433 10.1854 10.0242 PRESSURE: 47297500 42.9557 -360.532 105.166 -360.532 383.701 211.174 105.166 211.174 -343.101 GPRESSURE: 47297500 -1.51978 -502.216 176.74 -237.819 412.384 112.65 51.7341 299.377 -258.188 PRESSAVG: 47297500 63.7932 -24.7299 99.5792 -24.7299 -18.7245 18.1752 99.5792 18.1752 21.2781 GPRESSAVG: 47297500 64.5299 -26.2027 100.754 -24.4825 -17.1038 19.4712 99.5593 17.5754 20.7263 TIMING: 47297500 CPU: 40934.8, 0.00843981/step Wall: 40934.8, 0.00843981/step, 6.33572 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47297500 1898.9832 10417.4374 6849.9982 82.6768 -67731.3150 -497.7453 0.0000 0.0000 21993.3737 -26986.5910 310.8475 -48979.9647 -26818.3832 310.4230 27.8518 50.8918 312136.2732 22.1156 22.7175 LDB: ============= START OF LOAD BALANCING ============== 40936.8 LDB: ============== END OF LOAD BALANCING =============== 40936.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40936.8 LDB: ============= START OF LOAD BALANCING ============== 40937.1 LDB: Largest compute 2939 load 0.044106 is 14.8% of average load 0.298946 LDB: Average compute 0.010205 is 3.4% of average load 0.298946 LDB: TIME 40937.1 LOAD: AVG 0.298946 MAX 0.318496 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40937.2 LOAD: AVG 0.298946 MAX 0.318496 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40937.2 LOAD: AVG 0.298946 MAX 0.315229 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40937.2 LDB: =============== DONE WITH MIGRATION ================ 40937.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47298000 -427.001 53.8285 -279.279 53.8285 -104.21 -62.8992 -279.279 -62.8992 -664.142 GPRESSURE: 47298000 -497.773 81.111 -182.695 94.3935 7.2614 130.601 -315.733 -122.963 -596.682 PRESSAVG: 47298000 28.2784 -43.7831 -37.1324 -43.7831 -7.30527 43.5934 -37.1324 43.5934 -4.74079 GPRESSAVG: 47298000 28.5153 -41.6534 -38.5282 -42.3625 -6.30604 43.3132 -36.9238 43.0297 -5.94843 TIMING: 47298000 CPU: 40939.1, 0.00852277/step Wall: 40939.1, 0.00852276/step, 6.39681 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47298000 1846.7343 10363.7219 6804.3512 72.2041 -67756.9977 -577.2547 0.0000 0.0000 21919.8094 -27327.4315 309.8077 -49247.2408 -27151.8746 310.9833 -398.4509 -362.3977 312398.3605 5.4108 5.4203 PRESSURE: 47298500 357.435 -378.797 -10.8095 -378.797 -561.527 221.973 -10.8095 221.973 -240.748 GPRESSURE: 47298500 475.898 -443.882 -151.561 -276.589 -545.84 286.006 282.422 283.264 -265.904 PRESSAVG: 47298500 78.7944 -66.1358 -21.8798 -66.1358 -49.8728 29.1257 -21.8798 29.1257 6.92812 GPRESSAVG: 47298500 78.8911 -68.5574 -22.7741 -66.3024 -48.1655 27.7209 -19.398 30.5703 6.87442 TIMING: 47298500 CPU: 40943.3, 0.00839783/step Wall: 40943.3, 0.00839784/step, 6.30188 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47298500 1907.8612 10394.3231 6829.0853 88.0418 -67949.3929 -545.2964 0.0000 0.0000 21919.6683 -27355.7095 309.8058 -49275.3778 -27177.7199 309.9280 -148.2797 -111.9488 311089.3979 11.9499 12.5333 PRESSURE: 47299000 -83.6574 210.968 383.577 210.968 -61.2573 49.5343 383.577 49.5343 190.675 GPRESSURE: 47299000 -49.2381 251.919 355.211 151.276 26.6337 113.885 347.295 36.6284 115.38 PRESSAVG: 47299000 -30.9954 -66.084 -45.6585 -66.084 21.8184 55.1614 -45.6585 55.1614 -3.47999 GPRESSAVG: 47299000 -31.0282 -65.8646 -44.9802 -64.231 22.6836 55.6985 -47.6695 56.8086 -4.85544 TIMING: 47299000 CPU: 40947.5, 0.00843405/step Wall: 40947.5, 0.00843405/step, 6.32788 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47299000 1864.5694 10448.1243 6824.1558 75.2444 -67398.5045 -770.3361 0.0000 0.0000 21922.8221 -27033.9247 309.8503 -48956.7467 -26849.3325 311.5160 15.2535 30.9253 312105.0019 -4.2190 -4.4000 LDB: ============= START OF LOAD BALANCING ============== 40950.3 LDB: ============== END OF LOAD BALANCING =============== 40950.3 LDB: =============== DONE WITH MIGRATION ================ 40950.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40950.7 LDB: Largest compute 2939 load 0.045041 is 15.0% of average load 0.299294 LDB: Average compute 0.010208 is 3.4% of average load 0.299294 LDB: TIME 40950.7 LOAD: AVG 0.299294 MAX 0.325447 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40950.7 LOAD: AVG 0.299294 MAX 0.325447 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40950.7 LOAD: AVG 0.299294 MAX 0.315507 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40950.7 LDB: =============== DONE WITH MIGRATION ================ 40950.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47299500 533.202 -129.025 -122.797 -129.025 -912.933 15.534 -122.797 15.534 -422.991 GPRESSURE: 47299500 442.481 -160.242 -428.975 -1.80621 -737.71 70.7347 -199.056 113.389 -582.724 PRESSAVG: 47299500 18.4436 47.3909 19.0356 47.3909 11.197 38.731 19.0356 38.731 -3.43405 GPRESSAVG: 47299500 17.0667 46.4192 17.402 48.1522 9.1109 38.779 15.7927 39.1128 -1.58919 TIMING: 47299500 CPU: 40951.8, 0.00846876/step Wall: 40951.8, 0.00846876/step, 6.35274 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47299500 1923.2416 10266.7263 6786.8124 80.8721 -67544.4926 -638.7969 0.0000 0.0000 21825.6410 -27299.9961 308.4768 -49125.6371 -27130.7476 309.8594 -267.5738 -292.6510 311603.2380 8.7355 8.1961 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 -261.432 185.476 -75.8048 185.476 -246.989 -85.8491 -75.8048 -85.8491 -809.765 GPRESSURE: 47300000 -315.391 127.053 -141.012 244.924 -252.734 -17.3263 91.8666 44.2801 -740.164 PRESSAVG: 47300000 43.0471 24.9108 -30.4642 24.9108 -22.7429 28.1565 -30.4642 28.1565 -12.838 GPRESSAVG: 47300000 44.5598 26.1506 -30.2936 25.0168 -24.8221 26.0437 -28.0908 28.3224 -14.1164 TIMING: 47300000 CPU: 40956, 0.00858104/step Wall: 40956, 0.00858104/step, 6.43578 hours remaining, 3875.371094 MB of memory 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 1911.9689 10327.2315 6809.5953 84.7055 -67679.8103 -743.9776 0.0000 0.0000 21766.5701 -27523.7166 307.6419 -49290.2867 -27353.0401 309.7382 -439.3955 -436.0963 312457.2286 2.4887 1.8738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47300000 PRESSURE: 47300500 -168.402 -301.853 -140.307 -301.853 -19.7983 416.89 -140.307 416.89 -796.024 GPRESSURE: 47300500 -150.891 -307.056 -273.993 -93.2234 -103.164 475.096 -192.131 558.755 -706.026 PRESSAVG: 47300500 -48.8106 -33.9144 -29.8957 -33.9144 41.2226 14.6509 -29.8957 14.6509 30.0673 GPRESSAVG: 47300500 -51.5528 -35.0677 -30.2814 -34.7468 41.1568 15.2706 -28.6702 14.0018 30.1033 TIMING: 47300500 CPU: 40960.3, 0.00847828/step Wall: 40960.3, 0.00847828/step, 6.35753 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47300500 1826.8429 10381.6169 6851.5901 87.6180 -67747.2936 -707.0253 0.0000 0.0000 21975.1365 -27331.5146 310.5897 -49306.6511 -27159.2520 309.0080 -328.0747 -320.0268 312075.7116 7.4931 6.5691 LDB: ============= START OF LOAD BALANCING ============== 40964 LDB: ============== END OF LOAD BALANCING =============== 40964 LDB: =============== DONE WITH MIGRATION ================ 40964 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40964.3 LDB: Largest compute 1150 load 0.044207 is 14.8% of average load 0.297770 LDB: Average compute 0.010196 is 3.4% of average load 0.297770 LDB: TIME 40964.3 LOAD: AVG 0.29777 MAX 0.327568 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40964.3 LOAD: AVG 0.29777 MAX 0.327568 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40964.3 LOAD: AVG 0.29777 MAX 0.313896 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40964.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40964.3 PRESSURE: 47301000 -372.676 -148.64 -30.6633 -148.64 -25.9471 -473.063 -30.6633 -473.063 303.233 GPRESSURE: 47301000 -323.302 -151.605 -20.9634 -174.474 10.0449 -339.114 -52.4987 -246.091 256.667 PRESSAVG: 47301000 -64.2543 -0.108117 -44.4677 -0.108117 44.5316 45.3149 -44.4677 45.3149 38.3534 GPRESSAVG: 47301000 -64.5165 0.0774685 -45.6101 -1.22579 45.5429 46.2042 -47.3187 46.9726 37.1075 TIMING: 47301000 CPU: 40964.5, 0.00852977/step Wall: 40964.5, 0.00852977/step, 6.39496 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47301000 1875.8590 10178.8275 6882.3072 86.2415 -67697.5944 -526.1004 0.0000 0.0000 21973.7259 -27226.7338 310.5698 -49200.4597 -27052.1886 310.2607 -31.7965 -18.8633 311271.5592 6.2102 6.0446 PRESSURE: 47301500 -572.71 -381.978 122.36 -381.978 -798.664 -163.008 122.36 -163.008 -516.91 GPRESSURE: 47301500 -544.643 -199.888 70.1003 -341.704 -781.165 -252.461 133.786 -2.99643 -473.263 PRESSAVG: 47301500 -75.7121 -3.91693 -22.3357 -3.91693 39.2235 -22.9906 -22.3357 -22.9906 6.56798 GPRESSAVG: 47301500 -76.2272 0.262916 -21.8902 -3.48392 38.7582 -24.4297 -22.4359 -24.9443 7.19525 TIMING: 47301500 CPU: 40968.8, 0.00843696/step Wall: 40968.8, 0.00843696/step, 6.32421 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47301500 1866.6534 10355.0934 6821.3326 81.9981 -67721.5878 -697.2103 0.0000 0.0000 21809.2349 -27484.4859 308.2449 -49293.7208 -27308.9132 309.5481 -629.4279 -599.6903 312108.9608 -9.9735 -10.0912 PRESSURE: 47302000 62.6326 -233.677 -312.153 -233.677 436.673 -168.07 -312.153 -168.07 -315.188 GPRESSURE: 47302000 35.1836 -233.812 -276.617 -272.845 469.56 -38.7744 -33.5264 -4.21752 -216.57 PRESSAVG: 47302000 -5.99518 -57.4582 -75.2082 -57.4582 41.574 -26.7591 -75.2082 -26.7591 46.2524 GPRESSAVG: 47302000 -6.96149 -58.0041 -75.0294 -59.3792 43.3289 -25.6113 -76.9648 -28.0737 45.2398 TIMING: 47302000 CPU: 40973, 0.00839006/step Wall: 40973, 0.00839006/step, 6.28788 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47302000 1911.8087 10408.8653 6821.0424 83.1442 -67873.7078 -542.9644 0.0000 0.0000 21742.2206 -27449.5910 307.2978 -49191.8116 -27278.7849 309.0171 61.3723 96.0578 310877.6979 27.2770 27.2024 LDB: ============= START OF LOAD BALANCING ============== 40977.5 LDB: ============== END OF LOAD BALANCING =============== 40977.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40977.5 LDB: ============= START OF LOAD BALANCING ============== 40977.8 LDB: Largest compute 103 load 0.043140 is 14.4% of average load 0.300109 LDB: Average compute 0.010235 is 3.4% of average load 0.300109 LDB: TIME 40977.8 LOAD: AVG 0.300109 MAX 0.324539 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40977.8 LOAD: AVG 0.300109 MAX 0.324539 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40977.8 LOAD: AVG 0.300109 MAX 0.315427 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40977.8 LDB: =============== DONE WITH MIGRATION ================ 40977.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47302500 142.573 -200.44 140.576 -200.44 -219.185 284.027 140.576 284.027 180.023 GPRESSURE: 47302500 149.448 -218.963 151.635 -243.367 -65.2461 152.124 -57.1655 184.017 89.9888 PRESSAVG: 47302500 -21.4475 -56.9557 -7.33418 -56.9557 48.3674 0.618691 -7.33418 0.618691 -1.29166 GPRESSAVG: 47302500 -19.2966 -58.3215 -8.53911 -56.1082 50.1374 -1.72265 -7.87272 0.652833 -2.66162 TIMING: 47302500 CPU: 40977.2, 0.008446/step Wall: 40977.2, 0.008446/step, 6.32863 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47302500 1930.7866 10301.6818 6796.5140 97.0218 -67735.4567 -556.4431 0.0000 0.0000 22010.7909 -27155.1047 311.0936 -49165.8957 -26982.6310 309.5611 34.4703 58.0635 311141.1721 8.5427 9.3931 PRESSURE: 47303000 -781.832 321.855 177.379 321.855 31.3851 -135.567 177.379 -135.567 -440.21 GPRESSURE: 47303000 -476.936 22.2014 173.455 73.1228 -69.8006 -115.801 73.4207 -191.504 -512.227 PRESSAVG: 47303000 -15.2823 -10.5146 -34.6281 -10.5146 -12.9286 21.118 -34.6281 21.118 -23.8012 GPRESSAVG: 47303000 -14.5864 -10.1262 -34.0344 -11.0416 -11.1905 20.4095 -34.5158 23.3971 -23.0319 TIMING: 47303000 CPU: 40981.4, 0.00843484/step Wall: 40981.4, 0.00843484/step, 6.3191 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47303000 1870.1922 10324.6541 6902.4905 86.4741 -67494.8115 -655.3581 0.0000 0.0000 21930.4666 -27035.8922 309.9584 -48966.3588 -26865.1391 311.0704 -396.8855 -352.9880 312422.4544 -17.3373 -16.2696 PRESSURE: 47303500 469.585 233.418 -116.842 233.418 -318.533 553.624 -116.842 553.624 -514.74 GPRESSURE: 47303500 485.782 70.2371 -25.2539 363.014 -294.437 400.49 13.936 474.236 -478.171 PRESSAVG: 47303500 -19.0722 -19.0861 12.3988 -19.0861 1.34548 -14.9509 12.3988 -14.9509 7.42459 GPRESSAVG: 47303500 -20.6549 -19.0752 11.1442 -19.9644 0.704755 -16.42 12.3369 -15.9418 7.24373 TIMING: 47303500 CPU: 40985.6, 0.00844685/step Wall: 40985.6, 0.00844685/step, 6.32693 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47303500 1841.2020 10374.9311 6870.5755 80.0475 -67549.9662 -679.6077 0.0000 0.0000 21826.2728 -27236.5451 308.4857 -49062.8179 -27064.5313 310.0603 -121.2292 -95.6085 311383.7428 -3.4340 -4.2355 LDB: ============= START OF LOAD BALANCING ============== 40991 LDB: ============== END OF LOAD BALANCING =============== 40991 LDB: =============== DONE WITH MIGRATION ================ 40991 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40991.3 LDB: Largest compute 248 load 0.043752 is 14.6% of average load 0.299052 LDB: Average compute 0.010221 is 3.4% of average load 0.299052 LDB: TIME 40991.3 LOAD: AVG 0.299052 MAX 0.320984 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 40991.3 LOAD: AVG 0.299052 MAX 0.320984 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 40991.3 LOAD: AVG 0.299052 MAX 0.315331 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 40991.3 LDB: =============== DONE WITH MIGRATION ================ 40991.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47304000 -404.577 523.517 529.239 523.517 -275.495 259.275 529.239 259.275 -239.462 GPRESSURE: 47304000 -397.382 383.918 487.731 503.223 -224.98 339.074 619.523 283.924 -230.383 PRESSAVG: 47304000 -6.13631 -14.3174 23.5123 -14.3174 32.6303 61.7406 23.5123 61.7406 33.7946 GPRESSAVG: 47304000 -7.41692 -13.4097 25.6079 -15.8685 32.4665 61.6986 23.6187 63.2429 34.179 TIMING: 47304000 CPU: 40989.9, 0.00849818/step Wall: 40989.9, 0.00849818/step, 6.36419 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47304000 1887.0443 10450.0701 6839.9349 90.3065 -67906.3662 -550.6825 0.0000 0.0000 22049.1004 -27140.5925 311.6351 -49189.6929 -26972.3939 310.3221 -306.5113 -284.2482 311421.7355 20.0962 19.7428 PRESSURE: 47304500 64.543 470.664 210.549 470.664 25.9603 -137.326 210.549 -137.326 -19.674 GPRESSURE: 47304500 158.703 411.486 344.731 245.054 11.7884 -114.339 34.8633 -393.17 -40.6143 PRESSAVG: 47304500 -23.8466 98.6333 38.5309 98.6333 15.5151 -27.9052 38.5309 -27.9052 -12.2619 GPRESSAVG: 47304500 -22.5128 98.7346 40.3121 98.8225 15.3199 -28.7112 38.7073 -29.4079 -12.1917 TIMING: 47304500 CPU: 40994.1, 0.00841885/step Wall: 40994.1, 0.00841885/step, 6.30361 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47304500 1858.0068 10308.9826 6850.6904 78.9526 -67825.4850 -430.7688 0.0000 0.0000 21964.3542 -27195.2672 310.4373 -49159.6215 -27029.8505 310.3983 23.6097 43.2924 312999.8257 -6.8645 -6.4615 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 166.658 -393.258 327.725 -393.258 322.773 223.944 327.725 223.944 -81.8568 GPRESSURE: 47305000 196.258 -346.438 203.968 -362.768 281.941 296.22 449.192 435.68 -42.6193 PRESSAVG: 47305000 -83.9466 57.2693 58.4632 57.2693 76.5348 0.0649567 58.4632 0.0649567 -1.06213 GPRESSAVG: 47305000 -84.0504 55.7566 56.9329 61.4977 74.8718 1.09041 58.9233 0.946556 1.04013 TIMING: 47305000 CPU: 40998.3, 0.00850749/step Wall: 40998.3, 0.00850749/step, 6.3688 hours remaining, 3875.371094 MB of memory 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 1821.2538 10405.6322 6877.4206 91.0499 -67790.9676 -517.1508 0.0000 0.0000 21897.0306 -27215.7313 309.4858 -49112.7620 -27041.5483 310.2042 135.8580 145.1932 310353.8519 -2.8246 -2.7128 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47305000 PRESSURE: 47305500 -33.1478 227.159 -213.32 227.159 471 119.884 -213.32 119.884 7.99379 GPRESSURE: 47305500 -51.7181 343.995 -166.549 196.722 617.825 202.002 -415.901 154.798 -71.0128 PRESSAVG: 47305500 24.539 -13.7785 2.02752 -13.7785 -4.74336 53.8692 2.02752 53.8692 -7.2761 GPRESSAVG: 47305500 24.6638 -12.7254 3.00937 -14.9919 -1.97791 53.3184 -0.167776 53.9735 -8.25417 TIMING: 47305500 CPU: 41002.6, 0.0084757/step Wall: 41002.6, 0.0084757/step, 6.34383 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47305500 1819.0053 10266.2183 6860.8993 84.6595 -67858.1085 -515.6493 0.0000 0.0000 21913.1768 -27429.7985 309.7140 -49342.9753 -27255.0706 309.6904 148.6153 165.0312 311609.5847 4.1732 4.8106 LDB: ============= START OF LOAD BALANCING ============== 41004.5 LDB: ============== END OF LOAD BALANCING =============== 41004.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41004.5 LDB: ============= START OF LOAD BALANCING ============== 41004.9 LDB: Largest compute 1414 load 0.044587 is 14.9% of average load 0.299079 LDB: Average compute 0.010202 is 3.4% of average load 0.299079 LDB: TIME 41004.9 LOAD: AVG 0.299079 MAX 0.325495 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 41004.9 LOAD: AVG 0.299079 MAX 0.325495 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 41004.9 LOAD: AVG 0.299079 MAX 0.315384 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 41004.9 LDB: =============== DONE WITH MIGRATION ================ 41004.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47306000 -65.5518 -247.29 79.4456 -247.29 842.23 101.111 79.4456 101.111 -369.511 GPRESSURE: 47306000 -27.3522 -506.72 81.4881 -342.231 735.954 82.7161 -4.62296 158.57 -173.048 PRESSAVG: 47306000 -2.65962 4.85146 12.2908 4.85146 40.725 17.5802 12.2908 17.5802 -38.6772 GPRESSAVG: 47306000 -2.36347 2.81103 13.0486 3.6181 40.7363 16.2728 11.6409 19.0328 -37.3994 TIMING: 47306000 CPU: 41006.8, 0.00846711/step Wall: 41006.8, 0.00846711/step, 6.33622 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47306000 1846.1907 10190.5669 6790.2626 86.6419 -67869.1503 -548.1267 0.0000 0.0000 22042.2529 -27461.3620 311.5383 -49503.6149 -27292.1990 308.8862 135.7223 178.5179 311703.8081 -0.2039 0.3245 PRESSURE: 47306500 -235.539 63.8716 61.09 63.8716 107.348 33.2446 61.09 33.2446 -49.5515 GPRESSURE: 47306500 -292.628 97.2569 126.481 55.899 133.274 124.527 172.901 -74.1272 45.3909 PRESSAVG: 47306500 39.3589 8.31142 -22.6881 8.31142 40.0797 -20.5514 -22.6881 -20.5514 -26.248 GPRESSAVG: 47306500 38.7458 9.23345 -23.1006 9.35179 41.0638 -20.4618 -21.7276 -20.2827 -27.3651 TIMING: 47306500 CPU: 41011, 0.00840688/step Wall: 41011, 0.00840688/step, 6.28998 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47306500 1868.9766 10233.4066 6815.9584 80.2918 -67551.7550 -589.0973 0.0000 0.0000 21758.5533 -27383.6655 307.5286 -49142.2188 -27202.6403 309.1738 -59.2474 -37.9876 311311.1735 17.7302 17.4815 PRESSURE: 47307000 291.38 15.014 -176.955 15.014 -409.987 208.228 -176.955 208.228 -229.149 GPRESSURE: 47307000 275.949 101.76 -157.027 78.6375 -408.391 102.178 -308.419 337.302 -172.88 PRESSAVG: 47307000 31.452 47.832 -78.8646 47.832 -18.0634 -26.3763 -78.8646 -26.3763 -23.8666 GPRESSAVG: 47307000 29.4225 46.6827 -77.3448 46.5954 -17.593 -26.6723 -80.3332 -26.0253 -25.4573 TIMING: 47307000 CPU: 41015.2, 0.00840879/step Wall: 41015.2, 0.00840879/step, 6.29025 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47307000 1839.7581 10406.6003 6861.8107 83.8576 -67875.5439 -547.8134 0.0000 0.0000 22101.4249 -27129.9057 312.3746 -49231.3306 -26953.1346 310.5594 -115.9185 -101.7740 310857.3167 -3.4927 -4.5426 LDB: ============= START OF LOAD BALANCING ============== 41018 LDB: ============== END OF LOAD BALANCING =============== 41018 LDB: =============== DONE WITH MIGRATION ================ 41018 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41018.4 LDB: Largest compute 468 load 0.044447 is 14.9% of average load 0.298346 LDB: Average compute 0.010209 is 3.4% of average load 0.298346 LDB: TIME 41018.4 LOAD: AVG 0.298346 MAX 0.323854 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 41018.4 LOAD: AVG 0.298346 MAX 0.323854 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 41018.4 LOAD: AVG 0.298346 MAX 0.314368 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 41018.4 LDB: =============== DONE WITH MIGRATION ================ 41018.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47307500 -690.979 47.676 159.892 47.676 -656.421 46.0865 159.892 46.0865 -750.201 GPRESSURE: 47307500 -560.731 63.9735 263.32 -7.78782 -686.068 50.3044 202.322 97.3405 -800.528 PRESSAVG: 47307500 24.1392 9.71674 -71.2509 9.71674 -50.3231 -7.88123 -71.2509 -7.88123 -10.3954 GPRESSAVG: 47307500 24.4762 10.6153 -71.1523 9.51948 -50.2321 -6.40471 -69.7554 -9.07892 -10.7042 TIMING: 47307500 CPU: 41019.4, 0.008451/step Wall: 41019.4, 0.008451/step, 6.32064 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47307500 1893.8853 10254.4210 6881.1689 94.3258 -67250.8561 -902.7022 0.0000 0.0000 21797.3290 -27232.4283 308.0766 -49029.7573 -27061.7610 310.4789 -699.2003 -682.4423 311769.6205 -12.1931 -12.1534 PRESSURE: 47308000 -163.361 51.1359 -31.4572 51.1359 -98.6968 -93.5001 -31.4572 -93.5001 167.214 GPRESSURE: 47308000 -80.3645 124.656 -92.0652 15.3913 -137.709 -120.772 26.977 -116.066 103.459 PRESSAVG: 47308000 15.5538 -1.18959 -37.2372 -1.18959 13.0793 -73.0601 -37.2372 -73.0601 22.9556 GPRESSAVG: 47308000 15.9077 -3.19684 -34.6 -2.50001 15.3078 -71.7802 -37.8186 -71.6872 23.952 TIMING: 47308000 CPU: 41023.6, 0.00839725/step Wall: 41023.6, 0.00839725/step, 6.27928 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47308000 1863.2035 10359.2850 6859.8534 91.0933 -67606.8331 -586.8611 0.0000 0.0000 22036.4437 -26983.8153 311.4562 -49020.2590 -26812.6486 310.0413 -31.6147 -38.2047 312286.2770 17.1962 18.3891 PRESSURE: 47308500 -440.862 11.0334 84.4618 11.0334 474.245 81.8719 84.4618 81.8719 234.396 GPRESSURE: 47308500 -234.256 142.39 64.8424 -125.018 347.151 59.5286 150.562 233.086 180.531 PRESSAVG: 47308500 -78.9755 61.3525 -22.5936 61.3525 120.921 -26.2251 -22.5936 -26.2251 24.6038 GPRESSAVG: 47308500 -77.9999 62.8385 -23.4906 62.5978 121.525 -27.5145 -19.5915 -27.2296 26.0983 TIMING: 47308500 CPU: 41027.9, 0.00849179/step Wall: 41027.9, 0.00849179/step, 6.34879 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47308500 1907.1951 10391.1864 6816.5641 96.4827 -67681.4283 -460.2410 0.0000 0.0000 22094.4368 -26835.8043 312.2759 -48930.2411 -26672.8832 312.2406 89.2593 97.8083 310933.3077 22.1832 23.2079 LDB: ============= START OF LOAD BALANCING ============== 41031.5 LDB: ============== END OF LOAD BALANCING =============== 41031.5 LDB: =============== DONE WITH MIGRATION ================ 41031.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41031.9 LDB: Largest compute 1414 load 0.042769 is 14.3% of average load 0.299745 LDB: Average compute 0.010215 is 3.4% of average load 0.299745 LDB: TIME 41031.9 LOAD: AVG 0.299745 MAX 0.32281 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 41031.9 LOAD: AVG 0.299745 MAX 0.32281 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 41031.9 LOAD: AVG 0.299745 MAX 0.316148 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 41031.9 LDB: =============== DONE WITH MIGRATION ================ 41031.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47309000 -476.367 67.7454 -379.257 67.7454 123.575 341.257 -379.257 341.257 -130.821 GPRESSURE: 47309000 -486.659 133.397 -157.129 21.9874 173.413 300.953 -341.653 180.54 -153.835 PRESSAVG: 47309000 -60.0601 47.3623 -39.5959 47.3623 45.2755 34.514 -39.5959 34.514 52.0644 GPRESSAVG: 47309000 -60.9259 46.9861 -39.1463 48.4125 46.1279 35.5947 -40.047 34.6643 50.7893 TIMING: 47309000 CPU: 41032.1, 0.00845649/step Wall: 41032.1, 0.00845649/step, 6.32122 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47309000 1920.2137 10390.9167 6900.7329 87.2929 -67831.8964 -588.1051 0.0000 0.0000 21914.6541 -27206.1912 309.7349 -49120.8453 -27041.7319 311.6947 -161.2042 -155.6937 310838.8847 12.4266 11.9971 PRESSURE: 47309500 -468.395 60.4063 -7.07111 60.4063 336.354 -66.3876 -7.07111 -66.3876 -180.033 GPRESSURE: 47309500 -384.38 38.8442 -31.2321 -40.2595 237.044 -83.202 80.928 -184.349 -135.405 PRESSAVG: 47309500 41.1189 -74.1698 -13.1139 -74.1698 -18.2978 -29.6851 -13.1139 -29.6851 37.3135 GPRESSAVG: 47309500 41.9688 -72.2369 -11.3577 -76.2264 -19.1378 -28.3143 -11.5659 -31.6843 37.4255 TIMING: 47309500 CPU: 41036.4, 0.00848043/step Wall: 41036.4, 0.00848043/step, 6.33795 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47309500 1887.7150 10448.8094 6898.1815 87.5521 -67776.5139 -642.7641 0.0000 0.0000 21884.1876 -27212.8324 309.3043 -49097.0200 -27039.8805 310.4543 -104.0245 -94.2470 311048.7713 20.0448 20.0855 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 394.784 204.5 246.696 204.5 -4.30946 -144.976 246.696 -144.976 -132.167 GPRESSURE: 47310000 259.597 235.169 316.83 214.127 130.673 -141.826 200.759 -126.655 -57.7443 PRESSAVG: 47310000 8.93703 -16.946 7.10279 -16.946 2.91765 20.7248 7.10279 20.7248 -3.63524 GPRESSAVG: 47310000 6.54457 -17.6257 5.79683 -17.2453 4.53475 19.7268 7.86461 22.8773 -4.85803 TIMING: 47310000 CPU: 41040.6, 0.00846121/step Wall: 41040.6, 0.00846121/step, 6.3224 hours remaining, 3875.371094 MB of memory 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 1844.3120 10401.6896 6788.9466 74.8499 -67741.7284 -628.4923 0.0000 0.0000 21838.8580 -27421.5647 308.6636 -49260.4227 -27243.7733 310.2691 86.1026 110.8418 309888.5799 2.7398 2.0738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47310000 LDB: ============= START OF LOAD BALANCING ============== 41045.1 LDB: ============== END OF LOAD BALANCING =============== 41045.1 LDB: =============== DONE WITH MIGRATION ================ 41045.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41045.4 LDB: Largest compute 3191 load 0.043496 is 14.5% of average load 0.299880 LDB: Average compute 0.010234 is 3.4% of average load 0.299880 LDB: TIME 41045.4 LOAD: AVG 0.29988 MAX 0.323974 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 41045.4 LOAD: AVG 0.29988 MAX 0.323974 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 41045.4 LOAD: AVG 0.29988 MAX 0.316137 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 41045.4 LDB: =============== DONE WITH MIGRATION ================ 41045.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47310500 558.046 -116.983 -166.136 -116.983 93.1652 554.164 -166.136 554.164 513.309 GPRESSURE: 47310500 449.022 -328.659 -150.359 -124.247 221.322 348.865 -85.0096 455.72 500.269 PRESSAVG: 47310500 -31.0561 -19.8072 -26.9706 -19.8072 -18.9299 -10.1482 -26.9706 -10.1482 -16.2218 GPRESSAVG: 47310500 -31.0439 -19.2197 -26.9519 -19.5608 -18.1945 -8.8961 -28.7388 -9.11991 -14.9594 TIMING: 47310500 CPU: 41044.8, 0.00842635/step Wall: 41044.8, 0.00842635/step, 6.29519 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47310500 1856.1812 10397.8539 6793.0013 90.5431 -67786.3662 -579.9890 0.0000 0.0000 22162.4408 -27066.3350 313.2370 -49228.7758 -26896.9114 310.2066 388.1732 390.2040 310450.5828 -22.0693 -21.3993 PRESSURE: 47311000 -9.81103 140.104 18.0443 140.104 670.449 417.428 18.0443 417.428 161.778 GPRESSURE: 47311000 -47.1758 225.335 -244.056 -67.0396 639.642 205.18 -71.0261 252.093 264.074 PRESSAVG: 47311000 69.6958 5.32074 -25.904 5.32074 -57.1279 67.9861 -25.904 67.9861 43.8483 GPRESSAVG: 47311000 68.7572 3.92554 -27.4954 5.36278 -56.6299 68.8182 -27.7523 68.241 43.609 TIMING: 47311000 CPU: 41049, 0.00834957/step Wall: 41049, 0.00834957/step, 6.23666 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47311000 1822.1597 10488.2072 6897.5494 96.3112 -67478.4191 -681.1881 0.0000 0.0000 21922.2125 -26933.1672 309.8417 -48855.3798 -26759.2216 311.4482 274.1385 285.5136 311770.4678 18.8054 18.5788 PRESSURE: 47311500 -117.613 213.053 23.6401 213.053 -701.051 164.264 23.6401 164.264 -33.6671 GPRESSURE: 47311500 -266.528 305.601 33.7835 38.6524 -433.23 59.07 197.664 347.197 -74.1201 PRESSAVG: 47311500 -0.0167644 10.4125 -33.9847 10.4125 -30.1302 -22.1175 -33.9847 -22.1175 -13.0498 GPRESSAVG: 47311500 -1.4678 12.0561 -32.3072 10.6773 -30.482 -24.5009 -34.1074 -23.59 -12.7907 TIMING: 47311500 CPU: 41053.2, 0.00836031/step Wall: 41053.2, 0.00836031/step, 6.24353 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47311500 1814.6027 10527.8769 6819.1428 81.8508 -67599.4324 -518.4738 0.0000 0.0000 22014.6898 -26859.7432 311.1488 -48874.4330 -26684.3287 312.5973 -284.1103 -257.9594 312825.1720 -14.3989 -14.9135 LDB: ============= START OF LOAD BALANCING ============== 41058.5 LDB: ============== END OF LOAD BALANCING =============== 41058.5 LDB: =============== DONE WITH MIGRATION ================ 41058.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41058.8 LDB: Largest compute 1480 load 0.042927 is 14.3% of average load 0.299403 LDB: Average compute 0.010218 is 3.4% of average load 0.299403 LDB: TIME 41058.8 LOAD: AVG 0.299403 MAX 0.321309 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 41058.8 LOAD: AVG 0.299403 MAX 0.321309 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 41058.8 LOAD: AVG 0.299403 MAX 0.315334 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 41058.8 LDB: =============== DONE WITH MIGRATION ================ 41058.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47312000 580.07 -232.259 209.389 -232.259 -59.9181 343.278 209.389 343.278 -33.0564 GPRESSURE: 47312000 489.029 -262.981 115.21 -176.219 86.379 339.065 359.271 376.298 28.6127 PRESSAVG: 47312000 64.2569 -33.5845 37.5197 -33.5845 -87.5531 32.8069 37.5197 32.8069 -6.6686 GPRESSAVG: 47312000 65.3398 -35.6521 37.8709 -34.2077 -87.0933 34.6939 38.7051 33.9701 -6.5906 TIMING: 47312000 CPU: 41057.4, 0.0084607/step Wall: 41057.4, 0.0084607/step, 6.31732 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47312000 1857.4257 10440.5980 6858.2484 71.4675 -67840.0572 -503.1382 0.0000 0.0000 21992.4399 -27123.0160 310.8343 -49115.4559 -26947.5144 311.1544 162.3651 201.3403 310385.9062 -9.9883 -9.4480 PRESSURE: 47312500 42.5569 287.785 -275.856 287.785 324.511 130.857 -275.856 130.857 -256.648 GPRESSURE: 47312500 19.1778 419.538 -119.359 95.0175 328.441 161.226 -149.136 110.637 -196.978 PRESSAVG: 47312500 -19.6065 12.8413 7.67507 12.8413 -0.0496997 21.7175 7.67507 21.7175 10.1176 GPRESSAVG: 47312500 -21.3058 13.7368 8.87354 12.6477 0.46737 22.232 6.71077 22.5347 11.5505 TIMING: 47312500 CPU: 41061.6, 0.00843763/step Wall: 41061.6, 0.00843763/step, 6.29892 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47312500 1901.3316 10372.4367 6936.2263 92.0714 -67727.0055 -550.9515 0.0000 0.0000 22001.3288 -26974.5622 310.9599 -48975.8910 -26805.3736 311.2872 36.8066 50.2134 310720.3996 -3.1795 -3.0960 PRESSURE: 47313000 117.097 275.285 184.15 275.285 369.606 271.826 184.15 271.826 259.214 GPRESSURE: 47313000 275.253 302.92 357.935 133.835 383.609 276.914 74.9101 353.784 113.266 PRESSAVG: 47313000 -54.6874 54.8261 14.5653 54.8261 37.0114 12.6642 14.5653 12.6642 2.18163 GPRESSAVG: 47313000 -56.1576 56.3077 14.2076 54.5754 39.3612 13.4147 16.1993 10.4906 2.23411 TIMING: 47313000 CPU: 41065.8, 0.00841069/step Wall: 41065.8, 0.00841069/step, 6.27765 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47313000 1880.3426 10339.1005 6868.5336 89.7696 -67863.6783 -489.3608 0.0000 0.0000 21891.6501 -27283.6428 309.4097 -49175.2928 -27104.0024 311.5482 248.6390 257.3762 311551.7895 -5.1648 -4.8541 PRESSURE: 47313500 -31.8996 5.3825 -190.188 5.3825 10.3366 -33.8097 -190.188 -33.8097 317.981 GPRESSURE: 47313500 86.3883 5.20162 -164.036 149.89 -29.3533 -94.4774 -179.819 -153.56 292.174 PRESSAVG: 47313500 -42.472 47.2131 16.0942 47.2131 23.7779 17.2222 16.0942 17.2222 32.5705 GPRESSAVG: 47313500 -41.3176 43.3226 15.5038 47.7965 23.5646 15.2113 15.0512 17.9393 32.9835 TIMING: 47313500 CPU: 41070.1, 0.008507/step Wall: 41070.1, 0.008507/step, 6.34835 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47313500 1878.6046 10223.1680 6860.6297 78.3144 -67887.4296 -525.9418 0.0000 0.0000 21808.1994 -27564.4552 308.2303 -49372.6547 -27385.7369 309.3071 98.8061 116.4030 312932.6266 4.6255 5.0768 LDB: ============= START OF LOAD BALANCING ============== 41072 LDB: ============== END OF LOAD BALANCING =============== 41072 LDB: =============== DONE WITH MIGRATION ================ 41072 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41072.4 LDB: Largest compute 1480 load 0.044626 is 15.0% of average load 0.298470 LDB: Average compute 0.010210 is 3.4% of average load 0.298470 LDB: TIME 41072.4 LOAD: AVG 0.29847 MAX 0.332033 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 41072.4 LOAD: AVG 0.29847 MAX 0.332033 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 41072.4 LOAD: AVG 0.29847 MAX 0.314163 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 41072.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41072.4 PRESSURE: 47314000 339.951 253.824 -53.6886 253.824 334.022 164.044 -53.6886 164.044 -292.297 GPRESSURE: 47314000 458.878 382.464 -44.6525 -6.96365 318.237 15.0549 -56.8973 237.354 -300.194 PRESSAVG: 47314000 -0.445177 47.9914 -51.3444 47.9914 8.01853 -37.2219 -51.3444 -37.2219 2.4371 GPRESSAVG: 47314000 -0.492483 49.8379 -50.6928 50.0125 8.58146 -37.7421 -52.3796 -37.7614 0.899144 TIMING: 47314000 CPU: 41074.3, 0.00844073/step Wall: 41074.3, 0.00844073/step, 6.29773 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47314000 1881.4329 10303.3373 6919.3999 103.3663 -68122.8293 -305.1019 0.0000 0.0000 21878.3284 -27342.0664 309.2215 -49220.3947 -27166.7605 310.0704 127.2255 158.9738 310774.8464 3.3368 2.9960 PRESSURE: 47314500 -127.906 -217.067 463.206 -217.067 -168.305 -475.241 463.206 -475.241 -51.2316 GPRESSURE: 47314500 -55.8204 122.354 466.838 -151.005 -91.0649 -256.327 256.188 -208.11 -124.996 PRESSAVG: 47314500 30.3638 -25.754 28.894 -25.754 -17.9673 2.07261 28.894 2.07261 31.5175 GPRESSAVG: 47314500 32.59 -23.7324 31.1465 -27.913 -17.419 1.66411 26.2597 0.618251 31.5618 TIMING: 47314500 CPU: 41078.5, 0.00837482/step Wall: 41078.5, 0.00837482/step, 6.24738 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47314500 1931.8816 10226.3554 6872.8516 76.8015 -68008.0350 -581.0492 0.0000 0.0000 21814.1285 -27667.0657 308.3141 -49481.1941 -27493.9940 309.8911 -115.8140 -90.6271 311263.7824 14.6380 15.5776 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 -210.921 -192.423 302.832 -192.423 -231.761 86.0294 302.832 86.0294 -161.873 GPRESSURE: 47315000 -130.115 -198.794 473.659 -290.897 -143.684 136.555 270.478 104.784 -240.861 PRESSAVG: 47315000 -12.5057 19.4047 33.9868 19.4047 -25.0228 26.7715 33.9868 26.7715 -2.98824 GPRESSAVG: 47315000 -12.4471 18.5379 35.0967 20.106 -26.2572 26.1017 33.4082 27.7691 -2.09844 TIMING: 47315000 CPU: 41082.7, 0.00844575/step Wall: 41082.7, 0.00844575/step, 6.29912 hours remaining, 3875.371094 MB of memory 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 1798.5296 10267.6595 6877.5177 88.2892 -67488.6206 -820.6885 0.0000 0.0000 21789.5641 -27487.7490 307.9669 -49277.3131 -27315.4520 308.3945 -201.5186 -171.5532 311828.0478 -13.5056 -13.6009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47315000 LDB: ============= START OF LOAD BALANCING ============== 41085.5 LDB: ============== END OF LOAD BALANCING =============== 41085.5 LDB: =============== DONE WITH MIGRATION ================ 41085.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41085.8 LDB: Largest compute 1194 load 0.043157 is 14.4% of average load 0.300291 LDB: Average compute 0.010230 is 3.4% of average load 0.300291 LDB: TIME 41085.8 LOAD: AVG 0.300291 MAX 0.322695 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 41085.9 LOAD: AVG 0.300291 MAX 0.322695 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 41085.9 LOAD: AVG 0.300291 MAX 0.316648 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 41085.9 LDB: =============== DONE WITH MIGRATION ================ 41085.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47315500 300.966 -107.087 -5.52763 -107.087 393.182 309.611 -5.52763 309.611 266.363 GPRESSURE: 47315500 333.825 -222.249 -21.0368 -54.5091 282.206 414.33 -96.3029 400.196 322.054 PRESSAVG: 47315500 14.3391 38.1014 17.1553 38.1014 -14.5974 -6.89348 17.1553 -6.89348 -10.3874 GPRESSAVG: 47315500 13.4388 37.3439 16.8939 38.3384 -12.9893 -7.46577 16.1301 -7.72653 -11.0058 TIMING: 47315500 CPU: 41086.9, 0.00843945/step Wall: 41086.9, 0.00843945/step, 6.29325 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47315500 1868.2751 10371.7667 6880.7650 86.5687 -67650.9060 -576.3245 0.0000 0.0000 21697.6901 -27322.1649 306.6684 -49019.8550 -27163.8925 308.8213 320.1701 312.6948 311683.8193 -3.5486 -3.5188 PRESSURE: 47316000 -220.408 30.619 129.396 30.619 308.212 195.98 129.396 195.98 65.4035 GPRESSURE: 47316000 -177.412 -62.8727 126.617 31.7685 267.46 82.0386 109.969 88.7135 196.511 PRESSAVG: 47316000 -11.7748 -3.70009 -40.9795 -3.70009 13.047 -29.9965 -40.9795 -29.9965 24.5068 GPRESSAVG: 47316000 -12.2267 -4.56154 -41.6035 -5.1476 14.1105 -31.215 -38.4896 -29.183 25.4477 TIMING: 47316000 CPU: 41091.1, 0.00840976/step Wall: 41091.1, 0.00840976/step, 6.26995 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47316000 1875.6981 10437.0621 6822.0683 72.3134 -67953.7728 -510.0377 0.0000 0.0000 21948.3838 -27308.2848 310.2116 -49256.6687 -27137.3000 309.1317 51.0691 95.5197 310846.9510 8.5930 9.1105 PRESSURE: 47316500 -193.199 184.149 187.96 184.149 458.163 -85.8304 187.96 -85.8304 -248.011 GPRESSURE: 47316500 -153.509 -54.4733 284.784 -26.9161 420.117 -39.2363 88.5022 57.561 -195.539 PRESSAVG: 47316500 -119.482 -0.747563 55.7314 -0.747563 137.662 -43.5357 55.7314 -43.5357 22.5594 GPRESSAVG: 47316500 -119.786 0.296134 57.5124 -1.11354 139.472 -43.87 55.2681 -44.3961 21.6571 TIMING: 47316500 CPU: 41095.4, 0.00847448/step Wall: 41095.4, 0.00847448/step, 6.31702 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47316500 1926.5922 10328.1276 6851.3078 91.2865 -67847.5748 -537.5980 0.0000 0.0000 22010.3460 -27177.5126 311.0874 -49187.8587 -27004.4725 309.0909 5.6511 23.6898 312421.1464 13.5796 13.7808 LDB: ============= START OF LOAD BALANCING ============== 41099 LDB: ============== END OF LOAD BALANCING =============== 41099 LDB: =============== DONE WITH MIGRATION ================ 41099 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41099.4 LDB: Largest compute 1414 load 0.042701 is 14.3% of average load 0.299309 LDB: Average compute 0.010179 is 3.4% of average load 0.299309 LDB: TIME 41099.4 LOAD: AVG 0.299309 MAX 0.327482 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 41099.4 LOAD: AVG 0.299309 MAX 0.327482 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 41099.4 LOAD: AVG 0.299309 MAX 0.315768 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 41099.4 LDB: =============== DONE WITH MIGRATION ================ 41099.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47317000 -678.222 -238.339 349.744 -238.339 -204.061 -94.5376 349.744 -94.5376 288.332 GPRESSURE: 47317000 -434.34 -295.475 336.774 -155.768 -168.187 -211.097 239.921 -146.93 160.906 PRESSAVG: 47317000 -76.7996 -1.06503 89.6088 -1.06503 55.4793 -28.434 89.6088 -28.434 -13.6234 GPRESSAVG: 47317000 -75.2454 -0.84138 88.4855 -3.15528 54.3239 -28.6005 91.3483 -26.679 -13.5338 TIMING: 47317000 CPU: 41099.6, 0.0084646/step Wall: 41099.6, 0.0084646/step, 6.30848 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47317000 1961.8459 10283.2560 6815.4410 87.8720 -67626.9771 -553.6096 0.0000 0.0000 21896.0879 -27136.0838 309.4725 -49032.1718 -26959.2028 310.5730 -197.9837 -147.2067 313047.6522 -11.6479 -11.4851 PRESSURE: 47317500 103.583 159.585 307.464 159.585 310.306 -342.537 307.464 -342.537 249.676 GPRESSURE: 47317500 203.595 372.77 329.952 132.187 248.825 -196.869 297.764 -274.723 279.638 PRESSAVG: 47317500 -24.7274 -8.24225 41.7619 -8.24225 19.1051 -16.0448 41.7619 -16.0448 0.687022 GPRESSAVG: 47317500 -26.8039 -7.65561 41.2309 -8.55935 18.5259 -14.2807 39.5597 -20.2895 1.08146 TIMING: 47317500 CPU: 41103.8, 0.00849759/step Wall: 41103.8, 0.00849759/step, 6.33189 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47317500 1872.4101 10412.0192 6827.4915 91.6670 -67903.6497 -521.9784 0.0000 0.0000 21916.3333 -27305.7071 309.7586 -49222.0403 -27136.0723 309.5506 221.1882 244.0192 310544.1335 -1.6451 -2.3989 PRESSURE: 47318000 -108.166 486.631 -397.708 486.631 -417.32 -37.0787 -397.708 -37.0787 220.744 GPRESSURE: 47318000 44.2754 562.204 -436.839 395.103 -296.208 130.716 -410.387 -48.2487 72.8257 PRESSAVG: 47318000 7.39724 72.7502 38.2513 72.7502 -22.1353 -34.0719 38.2513 -34.0719 -32.1321 GPRESSAVG: 47318000 7.6976 70.4833 38.0431 73.7558 -22.0864 -34.6121 38.2917 -32.2829 -30.5883 TIMING: 47318000 CPU: 41108.1, 0.00845558/step Wall: 41108.1, 0.00845558/step, 6.29941 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47318000 1898.0460 10476.3962 6852.8465 80.7402 -67536.9233 -714.9794 0.0000 0.0000 21823.1191 -27120.7546 308.4412 -48943.8737 -26954.9117 309.9685 -101.5806 -59.7023 312170.6140 -15.6234 -14.9924 LDB: ============= START OF LOAD BALANCING ============== 41112.6 LDB: ============== END OF LOAD BALANCING =============== 41112.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41112.6 LDB: ============= START OF LOAD BALANCING ============== 41112.9 LDB: Largest compute 1106 load 0.043606 is 14.6% of average load 0.298425 LDB: Average compute 0.010175 is 3.4% of average load 0.298425 LDB: TIME 41112.9 LOAD: AVG 0.298425 MAX 0.319729 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 41112.9 LOAD: AVG 0.298425 MAX 0.319729 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 41112.9 LOAD: AVG 0.298425 MAX 0.314461 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 41112.9 LDB: =============== DONE WITH MIGRATION ================ 41112.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47318500 -86.822 145.565 32.642 145.565 -288.606 201.686 32.642 201.686 -307.048 GPRESSURE: 47318500 -31.5219 128.097 -76.3102 175.515 -166.416 74.9852 125.451 144.965 -401.171 PRESSAVG: 47318500 -38.4093 4.29837 -6.37586 4.29837 47.1433 9.97858 -6.37586 9.97858 12.6738 GPRESSAVG: 47318500 -38.6339 2.26833 -6.96304 4.38641 46.4696 8.47954 -4.67531 11.2308 11.8299 TIMING: 47318500 CPU: 41112.3, 0.00842909/step Wall: 41112.3, 0.00842909/step, 6.2785 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47318500 1852.5742 10275.6567 6858.7985 78.8535 -67799.4670 -520.3787 0.0000 0.0000 21800.6658 -27453.2971 308.1238 -49253.9628 -27281.2113 309.3235 -227.4921 -199.7029 311696.1722 7.1359 6.5552 PRESSURE: 47319000 -225.808 166.888 108.354 166.888 533.191 175.823 108.354 175.823 187.252 GPRESSURE: 47319000 -209.281 319.718 62.9899 -3.17266 596.402 251.254 204.033 29.1944 161.608 PRESSAVG: 47319000 5.04202 58.2977 13.7493 58.2977 36.2626 9.77063 13.7493 9.77063 34.1724 GPRESSAVG: 47319000 5.31595 59.2061 13.4712 57.7575 37.5278 7.50785 12.7435 11.0348 32.8707 TIMING: 47319000 CPU: 41116.5, 0.00842668/step Wall: 41116.5, 0.00842668/step, 6.27554 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47319000 1908.3740 10201.6586 6847.0010 92.6912 -67736.1363 -547.2583 0.0000 0.0000 21741.1957 -27492.4742 307.2833 -49233.6699 -27327.4551 309.0584 164.8780 182.9097 311187.3873 25.1590 25.2382 PRESSURE: 47319500 246.691 -163.596 -5.57319 -163.596 599.663 63.1312 -5.57319 63.1312 -121.468 GPRESSURE: 47319500 318.495 -215.841 -76.2532 -129.625 565.83 197.164 288.913 -177.423 -153.629 PRESSAVG: 47319500 -45.3601 6.57723 -8.69432 6.57723 14.9418 50.372 -8.69432 50.372 6.83898 GPRESSAVG: 47319500 -44.446 8.26629 -8.23833 6.50896 15.3379 50.7708 -9.67237 52.7317 7.22197 TIMING: 47319500 CPU: 41120.7, 0.00843401/step Wall: 41120.7, 0.00843401/step, 6.27982 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47319500 1874.4562 10397.2192 6860.4271 79.1697 -67863.2390 -477.7325 0.0000 0.0000 21967.5326 -27162.1669 310.4823 -49129.6995 -26988.7482 309.8619 241.6286 243.5650 310912.2827 -7.8598 -7.2954 LDB: ============= START OF LOAD BALANCING ============== 41126.1 LDB: ============== END OF LOAD BALANCING =============== 41126.1 LDB: =============== DONE WITH MIGRATION ================ 41126.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41126.4 LDB: Largest compute 1260 load 0.042628 is 14.2% of average load 0.300516 LDB: Average compute 0.010246 is 3.4% of average load 0.300516 LDB: TIME 41126.4 LOAD: AVG 0.300516 MAX 0.324584 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 41126.4 LOAD: AVG 0.300516 MAX 0.324584 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 41126.4 LOAD: AVG 0.300516 MAX 0.317043 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 41126.4 LDB: =============== DONE WITH MIGRATION ================ 41126.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47320000 -424.576 -389.406 -108.057 -389.406 -720.293 -214.235 -108.057 -214.235 -27.2365 GPRESSURE: 47320000 -289.664 -252.944 -60.8405 -212.87 -697.186 -208.404 -272.145 21.1095 -97.6526 PRESSAVG: 47320000 -2.16784 22.0609 -67.3216 22.0609 -13.0983 -16.773 -67.3216 -16.773 -2.83388 GPRESSAVG: 47320000 -2.4835 22.2668 -68.9262 23.3536 -13.8684 -17.845 -65.9741 -17.2667 -0.650284 TIMING: 47320000 CPU: 41124.9, 0.00848205/step Wall: 41124.9, 0.00848205/step, 6.31442 hours remaining, 3875.371094 MB of memory 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 1858.9685 10369.9355 6846.7602 71.4935 -67498.0281 -774.7752 0.0000 0.0000 21958.6035 -27167.0422 310.3560 -49125.6456 -26994.9520 310.2558 -390.7019 -361.5010 310706.6448 -6.0333 -5.6674 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47320000 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: 47320500 447.755 207.944 214.243 207.944 195.622 217.993 214.243 217.993 170.749 GPRESSURE: 47320500 579.819 110.8 -40.4487 139.553 172.837 164.905 212.315 520.04 114.872 PRESSAVG: 47320500 -0.682936 27.3609 -70.7308 27.3609 -2.44514 83.9272 -70.7308 83.9272 13.2724 GPRESSAVG: 47320500 1.0156 24.5828 -71.137 29.3716 -1.77027 83.4676 -73.0966 81.9858 12.4173 TIMING: 47320500 CPU: 41129.2, 0.00853621/step Wall: 41129.2, 0.00853621/step, 6.35355 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47320500 1922.1271 10364.1435 6881.8089 92.7072 -68124.5802 -305.2570 0.0000 0.0000 21891.2106 -27277.8399 309.4035 -49169.0505 -27102.9432 310.9538 271.3756 289.1764 310637.0734 3.3815 3.8875 PRESSURE: 47321000 640.033 261.074 34.8883 261.074 -9.77086 -219.194 34.8883 -219.194 3.52962 GPRESSURE: 47321000 607.115 469.776 16.9818 416.06 64.4204 -111.649 -80.3737 -119.01 35.6164 PRESSAVG: 47321000 -17.5383 37.4057 18.8678 37.4057 -19.922 -42.7771 18.8678 -42.7771 -3.24707 GPRESSAVG: 47321000 -17.1434 40.0297 19.9718 36.3328 -19.829 -40.5368 20.7578 -41.7199 -3.12859 TIMING: 47321000 CPU: 41133.4, 0.00839005/step Wall: 41133.4, 0.00839006/step, 6.2436 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47321000 1810.6309 10348.9566 6857.4071 86.0957 -67915.8720 -529.7917 0.0000 0.0000 22129.0744 -27213.4989 312.7654 -49342.5732 -27036.4530 310.3993 211.2641 235.7173 310662.0208 -13.5691 -13.3670 PRESSURE: 47321500 39.205 -20.6206 34.2661 -20.6206 133.59 -140.378 34.2661 -140.378 176.46 GPRESSURE: 47321500 -15.847 150.094 222.857 53.9222 297.474 -170.775 -44.7387 6.54032 146.176 PRESSAVG: 47321500 -0.143846 97.3051 -21.2872 97.3051 16.6885 -68.6889 -21.2872 -68.6889 30.2226 GPRESSAVG: 47321500 -1.01067 97.0606 -21.1895 99.0416 16.2915 -67.6506 -22.7858 -69.1946 32.6516 TIMING: 47321500 CPU: 41137.6, 0.00843397/step Wall: 41137.6, 0.00843397/step, 6.27511 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47321500 1849.3256 10409.2503 6899.9879 83.8507 -67785.2080 -587.0208 0.0000 0.0000 21972.0900 -27157.7243 310.5467 -49129.8143 -26985.6944 310.8235 116.4185 142.6012 312236.3062 15.5891 15.9775 LDB: ============= START OF LOAD BALANCING ============== 41139.6 LDB: ============== END OF LOAD BALANCING =============== 41139.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41139.6 LDB: ============= START OF LOAD BALANCING ============== 41139.9 LDB: Largest compute 128 load 0.043689 is 14.6% of average load 0.299221 LDB: Average compute 0.010199 is 3.4% of average load 0.299221 LDB: TIME 41139.9 LOAD: AVG 0.299221 MAX 0.32307 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 41139.9 LOAD: AVG 0.299221 MAX 0.32307 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 41139.9 LOAD: AVG 0.299221 MAX 0.315517 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 41140 LDB: =============== DONE WITH MIGRATION ================ 41140 Info: useSync: 1 useProxySync: 0 PRESSURE: 47322000 647.768 131.671 -132.629 131.671 338.559 -254.541 -132.629 -254.541 -57.9633 GPRESSURE: 47322000 683.865 -50.6637 -185.964 -20.5661 321.573 -319.647 -25.2669 -301.162 -84.2515 PRESSAVG: 47322000 -37.7282 5.75161 -30.7176 5.75161 69.3848 42.3631 -30.7176 42.3631 2.36834 GPRESSAVG: 47322000 -37.2316 4.4636 -27.7216 3.82968 69.9706 43.1406 -29.2081 41.6188 1.90842 TIMING: 47322000 CPU: 41141.9, 0.00852998/step Wall: 41141.9, 0.00852998/step, 6.34536 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47322000 1891.7250 10402.7235 6882.8117 75.2542 -67636.5339 -544.6361 0.0000 0.0000 21725.4223 -27203.2333 307.0603 -48928.6555 -27046.8909 308.9208 309.4547 307.0623 311223.1379 11.3417 11.5491 PRESSURE: 47322500 -277.145 116.019 -257.736 116.019 -193.496 -185.406 -257.736 -185.406 -361.818 GPRESSURE: 47322500 -317.581 309.524 -334.774 -56.8758 -15.9145 -177.063 -84.6822 -43.3862 -414.929 PRESSAVG: 47322500 -32.4967 4.38319 1.34222 4.38319 29.2432 -54.0135 1.34222 -54.0135 13.2927 GPRESSAVG: 47322500 -33.6416 4.7555 1.76611 3.34102 27.9692 -53.1919 -0.803995 -54.3176 14.3004 TIMING: 47322500 CPU: 41146.1, 0.00847158/step Wall: 41146.1, 0.00847159/step, 6.30074 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47322500 1901.7180 10341.8308 6839.3167 80.0354 -67886.1193 -473.9773 0.0000 0.0000 22115.0355 -27082.1602 312.5670 -49197.1957 -26897.7503 309.9854 -277.4862 -249.4748 311742.1784 3.3464 2.8760 PRESSURE: 47323000 252.581 -100.212 65.3527 -100.212 -382.097 125.46 65.3527 125.46 -215.121 GPRESSURE: 47323000 251.348 -226.253 -9.7679 -137.681 -295.331 84.0897 89.8652 -26.3818 -196.013 PRESSAVG: 47323000 -60.2222 24.766 30.517 24.766 22.1175 -24.0558 30.517 -24.0558 -23.3619 GPRESSAVG: 47323000 -59.9892 23.143 29.5486 24.7183 22.9783 -23.1308 31.4035 -23.7534 -23.0176 TIMING: 47323000 CPU: 41150.3, 0.00842741/step Wall: 41150.3, 0.00842741/step, 6.26671 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47323000 1889.2999 10374.0442 6877.3407 84.5566 -67564.7579 -690.7573 0.0000 0.0000 21946.9318 -27083.3421 310.1911 -49030.2740 -26907.8842 310.6234 -114.8789 -79.9984 310556.3702 -20.4889 -20.0095 LDB: ============= START OF LOAD BALANCING ============== 41153.2 LDB: ============== END OF LOAD BALANCING =============== 41153.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41153.2 LDB: ============= START OF LOAD BALANCING ============== 41153.5 LDB: Largest compute 1194 load 0.045491 is 15.2% of average load 0.300198 LDB: Average compute 0.010231 is 3.4% of average load 0.300198 LDB: TIME 41153.5 LOAD: AVG 0.300198 MAX 0.331202 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 41153.5 LOAD: AVG 0.300198 MAX 0.331202 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 41153.5 LOAD: AVG 0.300198 MAX 0.316645 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 41153.5 LDB: =============== DONE WITH MIGRATION ================ 41153.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47323500 243.034 23.1704 296.031 23.1704 -9.78398 17.6085 296.031 17.6085 -147.398 GPRESSURE: 47323500 90.8886 -31.6102 -103.71 77.9557 258.009 26.0462 203.793 -63.6107 -208.953 PRESSAVG: 47323500 2.39612 -16.6258 -6.17166 -16.6258 6.44034 -29.4959 -6.17166 -29.4959 -14.8273 GPRESSAVG: 47323500 3.22228 -17.6366 -7.36645 -17.7315 5.19402 -31.159 -8.40355 -28.536 -14.2979 TIMING: 47323500 CPU: 41154.6, 0.00843261/step Wall: 41154.6, 0.00843261/step, 6.26941 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47323500 1904.5680 10372.2790 6835.9997 81.0986 -67799.5124 -565.1301 0.0000 0.0000 22069.5013 -27101.1959 311.9234 -49170.6971 -26928.8541 311.7046 28.6173 46.6483 311437.5994 -1.9969 -1.9605 PRESSURE: 47324000 483.12 462.33 323.326 462.33 237.289 -491.116 323.326 -491.116 -2.3255 GPRESSURE: 47324000 505.335 371.258 492.739 150.767 237.762 -636.854 376.808 -494.916 76.0665 PRESSAVG: 47324000 -3.11129 23.9647 -13.3268 23.9647 -5.40742 -37.7097 -13.3268 -37.7097 -9.6919 GPRESSAVG: 47324000 -3.43479 24.8363 -11.8626 25.3508 -5.81602 -35.5433 -13.9039 -36.671 -8.6761 TIMING: 47324000 CPU: 41158.8, 0.00842286/step Wall: 41158.8, 0.00842286/step, 6.26099 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47324000 1889.6661 10390.3323 6863.5764 83.5238 -67881.5590 -497.5530 0.0000 0.0000 21986.9343 -27165.0791 310.7565 -49152.0133 -26992.5018 311.3023 239.3614 273.0545 310918.8757 -6.0702 -5.9756 PRESSURE: 47324500 125.875 7.35555 -293.123 7.35555 502.712 260.534 -293.123 260.534 518.802 GPRESSURE: 47324500 112.7 110.762 -162.149 35.7527 601.37 227.952 -344.548 15.1432 510.577 PRESSAVG: 47324500 -14.3876 -11.1173 3.60723 -11.1173 13.317 26.3722 3.60723 26.3722 17.6797 GPRESSAVG: 47324500 -15.9441 -10.7714 4.22389 -9.32457 13.7586 27.0213 5.48001 25.5789 17.1723 TIMING: 47324500 CPU: 41163, 0.00847525/step Wall: 41163, 0.00847525/step, 6.29876 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47324500 1869.5703 10357.5785 6910.7084 75.6182 -68044.6647 -306.4591 0.0000 0.0000 22082.3550 -27055.2934 312.1051 -49137.6484 -26884.0704 311.6313 382.4630 408.2158 311717.2165 5.5364 4.9956 LDB: ============= START OF LOAD BALANCING ============== 41166.7 LDB: ============== END OF LOAD BALANCING =============== 41166.7 LDB: =============== DONE WITH MIGRATION ================ 41166.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41167 LDB: Largest compute 1194 load 0.045656 is 15.3% of average load 0.299237 LDB: Average compute 0.010199 is 3.4% of average load 0.299237 LDB: TIME 41167 LOAD: AVG 0.299237 MAX 0.322026 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 41167 LOAD: AVG 0.299237 MAX 0.322026 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 41167 LOAD: AVG 0.299237 MAX 0.315377 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 41167 LDB: =============== DONE WITH MIGRATION ================ 41167 Info: useSync: 1 useProxySync: 0 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 -375.466 -120.396 -303.074 -120.396 515.437 -92.5698 -303.074 -92.5698 -11.7667 GPRESSURE: 47325000 -383.63 -97.7929 -356.804 -94.4117 666.415 68.9402 -280.118 -295.412 -28.0462 PRESSAVG: 47325000 -57.3032 84.698 -52.5639 84.698 -42.1866 -63.9846 -52.5639 -63.9846 -10.2675 GPRESSAVG: 47325000 -56.8068 85.6351 -51.5972 83.9192 -43.0428 -64.4146 -52.6356 -63.8126 -10.5923 TIMING: 47325000 CPU: 41167.2, 0.00845522/step Wall: 41167.2, 0.00845522/step, 6.2827 hours remaining, 3875.371094 MB of memory 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 1902.4668 10477.6098 6863.1688 88.6546 -67877.9939 -560.0402 0.0000 0.0000 21855.3553 -27250.7788 308.8968 -49106.1341 -27089.6271 311.0059 42.7347 84.9131 311165.0613 -36.5858 -36.8140 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47325000 PRESSURE: 47325500 -84.0959 30.5691 72.5777 30.5691 406.154 119.375 72.5777 119.375 33.421 GPRESSURE: 47325500 -107.961 87.5048 221.713 -66.7957 399.995 10.604 -93.8693 242.946 61.09 PRESSAVG: 47325500 -14.3705 0.496667 41.6263 0.496667 77.3878 -42.7137 41.6263 -42.7137 6.18259 GPRESSAVG: 47325500 -13.142 -0.831718 40.4537 0.332736 75.0992 -44.5414 40.7592 -43.6366 7.08891 TIMING: 47325500 CPU: 41171.4, 0.00841476/step Wall: 41171.4, 0.00841476/step, 6.25147 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47325500 1894.9508 10312.6774 6823.0202 81.7960 -67931.5275 -485.3476 0.0000 0.0000 21940.7011 -27363.7297 310.1030 -49304.4307 -27193.8717 310.6478 118.4932 117.7080 312566.6644 23.0666 23.0154 PRESSURE: 47326000 -284.414 271.355 19.1134 271.355 -351.636 -266.851 19.1134 -266.851 -627.758 GPRESSURE: 47326000 -288.395 181.255 -55.373 173.11 -542.78 -173.925 -110.109 -193.786 -427.337 PRESSAVG: 47326000 -22.5262 75.9296 9.00811 75.9296 0.396903 -58.9732 9.00811 -58.9732 -29.0629 GPRESSAVG: 47326000 -24.2869 76.2838 10.6944 77.5311 1.26264 -58.3038 7.97345 -58.9365 -29.7401 TIMING: 47326000 CPU: 41175.6, 0.00841505/step Wall: 41175.6, 0.00841505/step, 6.25051 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47326000 1844.7287 10455.8557 6889.6716 87.5957 -67929.2363 -536.1422 0.0000 0.0000 21756.0648 -27431.4619 307.4934 -49187.5267 -27259.2006 308.5969 -421.2694 -419.5039 311998.8295 -17.0641 -17.5881 LDB: ============= START OF LOAD BALANCING ============== 41180.2 LDB: ============== END OF LOAD BALANCING =============== 41180.2 LDB: =============== DONE WITH MIGRATION ================ 41180.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41180.5 LDB: Largest compute 1106 load 0.045200 is 15.2% of average load 0.297523 LDB: Average compute 0.010193 is 3.4% of average load 0.297523 LDB: TIME 41180.5 LOAD: AVG 0.297523 MAX 0.316433 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 41180.5 LOAD: AVG 0.297523 MAX 0.316433 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 41180.5 LOAD: AVG 0.297523 MAX 0.313802 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 41180.5 LDB: =============== DONE WITH MIGRATION ================ 41180.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47326500 232.56 319.099 195.324 319.099 -8.2891 11.3491 195.324 11.3491 268.628 GPRESSURE: 47326500 113.767 -21.0106 331.849 214.826 168.816 157.096 194.36 145.935 296.961 PRESSAVG: 47326500 -96.1045 31.3643 72.7511 31.3643 55.6046 -21.2712 72.7511 -21.2712 9.12686 GPRESSAVG: 47326500 -95.3423 32.1271 74.7083 31.5193 55.4218 -20.9002 73.4787 -20.341 7.16512 TIMING: 47326500 CPU: 41179.9, 0.00847479/step Wall: 41179.9, 0.00847479/step, 6.29371 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47326500 1866.1066 10344.2788 6827.8279 85.4662 -67963.4957 -392.3107 0.0000 0.0000 21849.4133 -27382.7137 308.8128 -49232.1269 -27212.7846 309.6523 164.2995 193.1814 310275.1213 -10.4577 -10.9185 PRESSURE: 47327000 -108.554 -283.729 -308.55 -283.729 190.445 -76.1414 -308.55 -76.1414 183.617 GPRESSURE: 47327000 -68.505 -233.233 -120.301 -279.987 257.024 85.2366 -421.199 -216.712 164.709 PRESSAVG: 47327000 -60.4621 -2.43318 61.0831 -2.43318 48.8028 21.1284 61.0831 21.1284 2.89816 GPRESSAVG: 47327000 -59.5924 -2.54419 60.3059 -2.46765 48.1201 21.0263 61.0046 19.9932 2.81094 TIMING: 47327000 CPU: 41184.1, 0.00840162/step Wall: 41184.1, 0.00840162/step, 6.2382 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47327000 1854.9046 10320.2364 6889.9216 83.5645 -68220.7472 -356.5838 0.0000 0.0000 22027.2826 -27401.4213 311.3267 -49428.7039 -27227.2060 309.4886 88.5025 117.7428 311344.5715 -2.9204 -2.8871 PRESSURE: 47327500 -507.179 -23.283 -154.926 -23.283 415.791 -53.1008 -154.926 -53.1008 365.21 GPRESSURE: 47327500 -274.706 131.133 -325.787 -43.0815 294.959 -33.2351 -73.0573 24.3544 346.957 PRESSAVG: 47327500 -70.4576 -4.1671 26.3612 -4.1671 43.9277 -10.1659 26.3612 -10.1659 8.41733 GPRESSAVG: 47327500 -71.6988 -4.70493 26.733 -7.07032 45.4904 -11.3508 24.1149 -8.66543 8.70096 TIMING: 47327500 CPU: 41188.3, 0.00839009/step Wall: 41188.3, 0.00839009/step, 6.22848 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47327500 1857.9760 10227.5780 6855.3597 83.3503 -67888.6437 -550.2948 0.0000 0.0000 21753.2849 -27661.3895 307.4541 -49414.6744 -27494.8792 308.8243 91.2736 122.4034 310280.2370 -6.0375 -5.8358 LDB: ============= START OF LOAD BALANCING ============== 41193.6 LDB: ============== END OF LOAD BALANCING =============== 41193.6 LDB: =============== DONE WITH MIGRATION ================ 41193.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41194 LDB: Largest compute 1260 load 0.042796 is 14.3% of average load 0.299108 LDB: Average compute 0.010236 is 3.4% of average load 0.299108 LDB: TIME 41194 LOAD: AVG 0.299108 MAX 0.32426 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 41194 LOAD: AVG 0.299108 MAX 0.32426 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 41194 LOAD: AVG 0.299108 MAX 0.31541 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 41194 LDB: =============== DONE WITH MIGRATION ================ 41194 Info: useSync: 1 useProxySync: 0 PRESSURE: 47328000 109.202 -154.459 110.406 -154.459 -139.153 -435.1 110.406 -435.1 -427.772 GPRESSURE: 47328000 30.4685 -58.8984 -12.6516 -110.058 -26.8862 -509.244 119.633 -264.209 -322.055 PRESSAVG: 47328000 15.3209 -58.9337 36.2206 -58.9337 14.096 -6.13253 36.2206 -6.13253 -3.39427 GPRESSAVG: 47328000 16.685 -59.0611 36.9571 -58.7622 13.4294 -6.27039 36.7417 -5.33134 -0.60267 TIMING: 47328000 CPU: 41192.5, 0.00847724/step Wall: 41192.5, 0.00847724/step, 6.292 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47328000 1855.8324 10317.6542 6821.2555 88.7353 -67823.2906 -497.0706 0.0000 0.0000 21853.0757 -27383.8082 308.8646 -49236.8839 -27213.1268 309.0020 -152.5745 -106.1576 311032.6743 8.6742 9.8373 PRESSURE: 47328500 -20.2761 17.8006 431.027 17.8006 291.19 339.279 431.027 339.279 -388.058 GPRESSURE: 47328500 -122.602 53.5302 464.538 -120.886 280.55 427.358 328.565 156.537 -237.754 PRESSAVG: 47328500 -1.06627 53.5152 87.1347 53.5152 15.2683 -84.4003 87.1347 -84.4003 9.81369 GPRESSAVG: 47328500 -0.314111 53.6605 87.6101 49.4399 15.012 -85.0545 88.5071 -84.837 10.4181 TIMING: 47328500 CPU: 41196.7, 0.00841518/step Wall: 41196.7, 0.00841518/step, 6.24477 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47328500 1857.6224 10335.6423 6839.5741 97.4743 -67998.7510 -299.1201 0.0000 0.0000 21745.3350 -27422.2230 307.3418 -49167.5580 -27254.1899 308.2272 -39.0478 -26.6020 312382.9983 8.0052 8.3720 PRESSURE: 47329000 -374.075 111.273 -97.4317 111.273 -509.821 235.693 -97.4317 235.693 284.011 GPRESSURE: 47329000 -389.041 30.4059 105.461 -11.2724 -506.262 323.18 -122.801 148.359 301.871 PRESSAVG: 47329000 -41.7842 31.0674 -15.4634 31.0674 -42.2969 67.6286 -15.4634 67.6286 5.43177 GPRESSAVG: 47329000 -43.421 29.3274 -15.412 32.4235 -42.0713 68.4278 -15.4922 64.7159 4.77944 TIMING: 47329000 CPU: 41200.9, 0.00838797/step Wall: 41200.9, 0.00838797/step, 6.22341 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47329000 1827.3695 10285.9095 6847.9213 90.4566 -67600.0340 -573.5702 0.0000 0.0000 21976.1259 -27145.8215 310.6037 -49121.9473 -26983.0470 309.7440 -199.9618 -197.8108 312215.7153 -26.2165 -26.9043 PRESSURE: 47329500 -661.343 -54.8219 -161.649 -54.8219 -700.096 441.974 -161.649 441.974 -216.541 GPRESSURE: 47329500 -672.978 -77.3852 -75.944 -170.728 -678.601 325.582 -121.736 384.079 -140.459 PRESSAVG: 47329500 -39.1956 -6.27873 4.284 -6.27873 4.70594 35.3337 4.284 35.3337 9.70021 GPRESSAVG: 47329500 -40.2907 -5.43189 4.25346 -5.57236 5.30801 36.9035 4.33993 33.4925 11.3572 TIMING: 47329500 CPU: 41205.1, 0.00840343/step Wall: 41205.1, 0.00840343/step, 6.23371 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47329500 1881.9163 10239.3849 6830.0142 89.6338 -67540.0575 -575.5001 0.0000 0.0000 22147.5499 -26927.0585 313.0266 -49074.6085 -26753.4027 310.1221 -525.9933 -497.3460 312612.2252 -8.2632 -7.8752 LDB: ============= START OF LOAD BALANCING ============== 41207.1 LDB: ============== END OF LOAD BALANCING =============== 41207.1 LDB: =============== DONE WITH MIGRATION ================ 41207.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41207.4 LDB: Largest compute 1194 load 0.044585 is 15.0% of average load 0.297960 LDB: Average compute 0.010191 is 3.4% of average load 0.297960 LDB: TIME 41207.4 LOAD: AVG 0.29796 MAX 0.318886 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 41207.4 LOAD: AVG 0.29796 MAX 0.318886 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 41207.4 LOAD: AVG 0.29796 MAX 0.314162 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 41207.4 LDB: =============== DONE WITH MIGRATION ================ 41207.4 Info: useSync: 1 useProxySync: 0 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 -273.778 198.5 139.087 198.5 -358.299 -82.1822 139.087 -82.1822 344.723 GPRESSURE: 47330000 -199.155 161.336 45.5514 294.383 -443.319 -141.782 114.121 35.0961 423.438 PRESSAVG: 47330000 30.3348 -0.826664 1.10662 -0.826664 -69.2758 17.78 1.10662 17.78 -14.9416 GPRESSAVG: 47330000 30.1635 -2.80297 1.57712 -0.634949 -68.9205 18.1179 1.51163 17.3989 -15.7687 TIMING: 47330000 CPU: 41209.4, 0.00846038/step Wall: 41209.4, 0.00846038/step, 6.27478 hours remaining, 3875.371094 MB of memory 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 1889.0519 10262.6537 6850.9145 73.7794 -67522.3303 -641.8189 0.0000 0.0000 22118.8016 -26968.9481 312.6202 -49087.7497 -26791.2941 310.6659 -95.7850 -73.0117 312129.4377 -17.9609 -18.1752 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47330000 PRESSURE: 47330500 25.3771 383.333 -380.228 383.333 520.264 -416.945 -380.228 -416.945 572.793 GPRESSURE: 47330500 5.4435 354.057 -388.269 288.172 676.513 -483.354 -528.958 -415.164 600.428 PRESSAVG: 47330500 28.5504 -25.1933 11.4297 -25.1933 -60.8303 -14.2782 11.4297 -14.2782 8.26244 GPRESSAVG: 47330500 28.4477 -24.7659 11.6901 -24.8454 -59.6657 -14.3104 11.0468 -13.9581 8.93779 TIMING: 47330500 CPU: 41213.6, 0.0084222/step Wall: 41213.6, 0.0084222/step, 6.2453 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47330500 1863.7167 10347.2456 6905.1506 88.5496 -67833.1547 -293.0728 0.0000 0.0000 22049.9855 -26871.5795 311.6476 -48921.5651 -26702.2844 311.0605 372.8115 427.4613 311924.1243 -8.0058 -7.4268 PRESSURE: 47331000 -635.552 -48.1124 220.79 -48.1124 290.53 -231.488 220.79 -231.488 377.073 GPRESSURE: 47331000 -389.414 -24.8016 293.541 77.9012 222.329 -218.556 121.744 -647.065 286.772 PRESSAVG: 47331000 102.103 23.0844 -22.3484 23.0844 -80.6933 -9.80041 -22.3484 -9.80041 -13.9508 GPRESSAVG: 47331000 101.096 22.5031 -20.917 21.4298 -79.7793 -10.0213 -21.3498 -11.2642 -13.7389 TIMING: 47331000 CPU: 41217.8, 0.00841205/step Wall: 41217.8, 0.00841205/step, 6.2366 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47331000 1904.6569 10438.2229 6827.9016 86.1472 -67783.9911 -416.8992 0.0000 0.0000 21818.0827 -27125.8789 308.3700 -48943.9617 -26959.6723 311.0377 10.6835 39.8958 312434.0134 2.4864 2.5258 LDB: ============= START OF LOAD BALANCING ============== 41220.6 LDB: ============== END OF LOAD BALANCING =============== 41220.6 LDB: =============== DONE WITH MIGRATION ================ 41220.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41220.9 LDB: Largest compute 103 load 0.046936 is 15.7% of average load 0.298920 LDB: Average compute 0.010182 is 3.4% of average load 0.298920 LDB: TIME 41220.9 LOAD: AVG 0.29892 MAX 0.321399 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 41220.9 LOAD: AVG 0.29892 MAX 0.321399 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 41220.9 LOAD: AVG 0.29892 MAX 0.315222 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 41220.9 LDB: =============== DONE WITH MIGRATION ================ 41220.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47331500 -242.772 -274.098 387.917 -274.098 -1181.67 102.456 387.917 102.456 -262.475 GPRESSURE: 47331500 -229.584 -288.774 384.83 -188.997 -1099.51 96.4975 363.911 86.9897 -257.08 PRESSAVG: 47331500 106.733 25.1022 -1.83797 25.1022 -74.1102 30.6302 -1.83797 30.6302 2.94808 GPRESSAVG: 47331500 104.762 24.2164 -1.66334 27.1715 -76.2498 29.0905 -0.945306 31.472 4.6975 TIMING: 47331500 CPU: 41222, 0.00841121/step Wall: 41222, 0.00841121/step, 6.23481 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47331500 1901.7114 10396.7663 6886.8500 85.0713 -67439.5179 -695.6733 0.0000 0.0000 21880.1911 -26984.6011 309.2478 -48864.7922 -26821.3124 311.2000 -562.3044 -528.7235 311740.8676 11.8570 11.0700 PRESSURE: 47332000 4.35346 -283.907 -229.26 -283.907 -381.88 -234.131 -229.26 -234.131 -272.929 GPRESSURE: 47332000 -108.228 -1.08874 -367.195 -104.624 -207.429 -241.465 59.1466 -291.937 -257.775 PRESSAVG: 47332000 59.0908 38.0032 -4.20245 38.0032 -76.1251 2.13561 -4.20245 2.13561 21.2136 GPRESSAVG: 47332000 58.5218 36.7272 -4.63631 39.7819 -77.0039 2.69416 -7.09216 1.05951 21.3541 TIMING: 47332000 CPU: 41226.2, 0.00838446/step Wall: 41226.2, 0.00838447/step, 6.21382 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47332000 1931.1959 10373.4028 6897.1262 87.1156 -67871.6483 -496.4069 0.0000 0.0000 22215.2176 -26863.9970 313.9830 -49079.2146 -26675.8321 311.3669 -216.8184 -191.1443 311379.9642 1.3931 0.9573 PRESSURE: 47332500 61.0124 -231.692 -104.89 -231.692 -294.686 229.483 -104.89 229.483 71.2925 GPRESSURE: 47332500 171.87 -189.851 -70.9152 -42.8056 -325.802 178.263 -37.5902 80.4058 22.6087 PRESSAVG: 47332500 16.0393 25.3038 -11.874 25.3038 -32.1009 -59.3324 -11.874 -59.3324 -7.95316 GPRESSAVG: 47332500 15.1499 25.5985 -13.304 23.6563 -29.6675 -60.6063 -8.56865 -60.2957 -10.0364 TIMING: 47332500 CPU: 41230.4, 0.00839497/step Wall: 41230.4, 0.00839496/step, 6.22043 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47332500 1892.3929 10351.7059 6905.3156 89.4526 -67816.1759 -324.7082 0.0000 0.0000 22023.0333 -26878.9839 311.2667 -48902.0171 -26704.7171 311.5237 -54.1270 -43.7745 313321.2763 -8.0049 -8.1847 LDB: ============= START OF LOAD BALANCING ============== 41234 LDB: ============== END OF LOAD BALANCING =============== 41234 LDB: =============== DONE WITH MIGRATION ================ 41234 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41234.4 LDB: Largest compute 103 load 0.046955 is 15.8% of average load 0.297979 LDB: Average compute 0.010181 is 3.4% of average load 0.297979 LDB: TIME 41234.4 LOAD: AVG 0.297979 MAX 0.334948 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 41234.4 LOAD: AVG 0.297979 MAX 0.334948 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 41234.4 LOAD: AVG 0.297979 MAX 0.314052 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 41234.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41234.4 PRESSURE: 47333000 109.598 -257.886 233.227 -257.886 -152.501 208.478 233.227 208.478 -287.267 GPRESSURE: 47333000 57.5126 -74.0494 51.805 -116.082 -67.0617 61.9518 245.788 213.117 -309.093 PRESSAVG: 47333000 -14.3901 -11.5467 -62.7317 -11.5467 46.8721 -33.458 -62.7317 -33.458 5.09418 GPRESSAVG: 47333000 -13.4036 -10.0134 -62.4036 -11.4646 46.6353 -38.016 -64.8767 -33.3045 4.31989 TIMING: 47333000 CPU: 41234.6, 0.00847289/step Wall: 41234.6, 0.0084729/step, 6.277 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47333000 1827.6209 10348.8950 6871.9927 73.3242 -67373.4423 -762.3507 0.0000 0.0000 22123.9316 -26890.0287 312.6927 -49013.9602 -26712.7467 311.3601 -110.0563 -106.2140 312152.6620 12.5254 12.5172 PRESSURE: 47333500 -257.018 -211.167 234.763 -211.167 61.0438 91.7097 234.763 91.7097 407.469 GPRESSURE: 47333500 -336.222 -248.194 331.47 -145.603 138.658 182.995 28.0577 -26.1048 447.025 PRESSAVG: 47333500 83.4352 32.8552 6.38584 32.8552 -36.3007 -55.273 6.38584 -55.273 -4.17996 GPRESSAVG: 47333500 83.109 32.8859 6.89218 32.3254 -34.588 -53.3964 7.21599 -55.1502 -2.68236 TIMING: 47333500 CPU: 41238.8, 0.00844421/step Wall: 41238.8, 0.00844421/step, 6.25458 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47333500 1863.1311 10362.3655 6839.8867 86.4333 -67650.2397 -519.3070 0.0000 0.0000 21853.1131 -27164.6170 308.8651 -49017.7301 -26992.3891 310.6807 70.4984 83.1536 311697.6003 14.3182 15.2796 PRESSURE: 47334000 196.678 -362.022 419.378 -362.022 36.4003 185.082 419.378 185.082 424.535 GPRESSURE: 47334000 218.656 -410.977 172.68 -336.132 63.9498 96.698 433.716 156.237 519.911 PRESSAVG: 47334000 -20.1068 -8.82332 12.5339 -8.82332 5.77709 39.678 12.5339 39.678 -45.4633 GPRESSAVG: 47334000 -20.3064 -6.01587 13.1299 -9.45064 5.25777 39.9064 10.8957 42.7769 -46.1737 TIMING: 47334000 CPU: 41243.1, 0.00846174/step Wall: 41243.1, 0.00846174/step, 6.26639 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47334000 1854.8388 10259.5172 6824.6845 94.1384 -67894.8657 -501.5097 0.0000 0.0000 22141.6413 -27221.5551 312.9430 -49363.1965 -27042.3824 310.2661 219.2044 267.5056 311004.2698 -19.9310 -20.4075 LDB: ============= START OF LOAD BALANCING ============== 41247.6 LDB: ============== END OF LOAD BALANCING =============== 41247.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41247.6 LDB: ============= START OF LOAD BALANCING ============== 41247.9 LDB: Largest compute 1194 load 0.044039 is 14.8% of average load 0.298246 LDB: Average compute 0.010182 is 3.4% of average load 0.298246 LDB: TIME 41247.9 LOAD: AVG 0.298246 MAX 0.326908 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 41247.9 LOAD: AVG 0.298246 MAX 0.326908 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 41247.9 LOAD: AVG 0.298246 MAX 0.314312 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 41247.9 LDB: =============== DONE WITH MIGRATION ================ 41247.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47334500 -399.822 -77.5022 47.7582 -77.5022 112.329 -422.86 47.7582 -422.86 -56.8401 GPRESSURE: 47334500 -382.006 -61.2072 -148.996 -57.3193 204.714 -319.353 19.0706 -169.543 -141.002 PRESSAVG: 47334500 17.9178 -22.7365 17.5127 -22.7365 -10.239 -21.5759 17.5127 -21.5759 6.83122 GPRESSAVG: 47334500 16.8764 -22.1561 13.7474 -23.1332 -11.0118 -21.8967 14.2232 -22.2033 5.57198 TIMING: 47334500 CPU: 41247.3, 0.00843177/step Wall: 41247.3, 0.00843177/step, 6.24303 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47334500 1894.4721 10411.1365 6853.6025 78.6773 -67825.8375 -444.2042 0.0000 0.0000 21699.7145 -27332.4389 306.6970 -49032.1534 -27166.2801 309.6717 -114.7778 -106.0980 312231.3580 4.8367 3.8122 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: 47335000 -105.483 -3.73372 -254.238 -3.73372 -382.245 438.13 -254.238 438.13 -108.245 GPRESSURE: 47335000 -35.8832 12.2951 -186.634 -39.9345 -471.148 383.477 -303.909 304.285 -121.959 PRESSAVG: 47335000 10.6381 -15.7553 38.2121 -15.7553 -32.9936 -31.1512 38.2121 -31.1512 30.667 GPRESSAVG: 47335000 10.3592 -16.941 39.5395 -16.4741 -33.0653 -31.1117 39.8195 -29.2554 30.8847 TIMING: 47335000 CPU: 41251.5, 0.00847429/step Wall: 41251.5, 0.00847429/step, 6.27333 hours remaining, 3875.371094 MB of memory 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 1938.8391 10495.5241 6835.1019 95.6951 -68055.9307 -503.5141 0.0000 0.0000 21956.7141 -27237.5704 310.3293 -49194.2845 -27062.8955 309.7926 -198.6577 -209.6637 310958.7216 2.7705 2.7262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47335000 PRESSURE: 47335500 -490.358 -279.124 20.18 -279.124 182.709 251.061 20.18 251.061 311.991 GPRESSURE: 47335500 -445.478 -230.209 161.812 -422.592 170.546 89.4891 -176.073 190.085 247.77 PRESSAVG: 47335500 2.32485 -19.3562 13.5802 -19.3562 1.05278 -22.0546 13.5802 -22.0546 20.9354 GPRESSAVG: 47335500 2.04323 -18.183 11.5472 -19.2115 2.97546 -21.6916 11.3918 -21.9673 19.9395 TIMING: 47335500 CPU: 41255.8, 0.00849943/step Wall: 41255.8, 0.00849943/step, 6.29076 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47335500 1937.8688 10405.2695 6836.5564 92.1574 -67804.6256 -648.9576 0.0000 0.0000 21937.1888 -27244.5422 310.0534 -49181.7310 -27072.9717 310.4440 1.4475 -9.0543 311672.6099 8.1043 8.3194 LDB: ============= START OF LOAD BALANCING ============== 41261.1 LDB: ============== END OF LOAD BALANCING =============== 41261.1 LDB: =============== DONE WITH MIGRATION ================ 41261.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41261.4 LDB: Largest compute 1194 load 0.046549 is 15.5% of average load 0.299689 LDB: Average compute 0.010211 is 3.4% of average load 0.299689 LDB: TIME 41261.4 LOAD: AVG 0.299689 MAX 0.325452 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 41261.4 LOAD: AVG 0.299689 MAX 0.325452 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 41261.4 LOAD: AVG 0.299689 MAX 0.31588 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 41261.4 LDB: =============== DONE WITH MIGRATION ================ 41261.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47336000 833.865 123.963 54.9839 123.963 310.308 -260.229 54.9839 -260.229 460.673 GPRESSURE: 47336000 818.121 35.3645 101.1 104.615 331.46 -258.866 48.0248 -356.533 528.328 PRESSAVG: 47336000 24.641 -18.8702 14.832 -18.8702 -2.65543 -57.126 14.832 -57.126 -18.0978 GPRESSAVG: 47336000 26.5425 -18.7255 15.317 -18.7639 -7.02712 -56.896 14.129 -57.6807 -17.5768 TIMING: 47336000 CPU: 41260, 0.00842131/step Wall: 41260, 0.00842131/step, 6.23177 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47336000 1807.9155 10382.4759 6821.4484 87.6771 -68048.1864 -421.9485 0.0000 0.0000 21996.0267 -27374.5914 310.8850 -49370.6181 -27200.4994 310.1840 534.9489 559.3030 310577.9301 1.2959 0.6462 PRESSURE: 47336500 28.0476 -106.112 -107.858 -106.112 208.994 -99.85 -107.858 -99.85 -105.548 GPRESSURE: 47336500 79.9826 -1.80669 -211.18 112.858 171.749 -55.0962 -59.8263 -247.528 -162.389 PRESSAVG: 47336500 21.1803 -3.60022 -16.3515 -3.60022 26.1332 -60.2242 -16.3515 -60.2242 30.7827 GPRESSAVG: 47336500 22.6114 -5.21821 -15.5039 -3.05596 26.3514 -59.6553 -16.1791 -60.8322 28.9337 TIMING: 47336500 CPU: 41264.2, 0.00843623/step Wall: 41264.2, 0.00843623/step, 6.24164 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47336500 1902.3364 10220.6481 6780.3751 86.1785 -67738.4732 -502.9447 0.0000 0.0000 21957.7946 -27294.0851 310.3446 -49251.8797 -27113.2714 309.6399 43.8313 29.7807 311336.3005 26.0321 25.9655 PRESSURE: 47337000 51.9315 -6.66715 -11.8574 -6.66715 395.769 84.7415 -11.8574 84.7415 278.869 GPRESSURE: 47337000 183.983 -80.0889 50.934 -170.321 428.531 -16.1175 133.383 77.2782 217.584 PRESSAVG: 47337000 -8.8426 -3.07872 -14.3572 -3.07872 60.8626 -18.1566 -14.3572 -18.1566 16.8821 GPRESSAVG: 47337000 -8.96926 -1.08866 -16.3096 -3.47347 62.263 -19.8588 -15.8978 -19.737 16.6993 TIMING: 47337000 CPU: 41268.4, 0.00845705/step Wall: 41268.4, 0.00845705/step, 6.25587 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47337000 1840.6124 10261.2619 6792.8567 85.0689 -67965.7726 -419.6102 0.0000 0.0000 22085.9621 -27319.6209 312.1561 -49405.5830 -27154.9516 309.2142 242.1900 276.6994 311629.1198 22.9674 23.3310 PRESSURE: 47337500 -97.5851 -161.649 64.6112 -161.649 498.467 166.707 64.6112 166.707 -739.102 GPRESSURE: 47337500 5.65778 -93.7778 -51.5163 -291.613 477.109 173.117 145.358 216.094 -748.042 PRESSAVG: 47337500 43.4103 -21.1528 -25.8423 -21.1528 -13.5573 14.1633 -25.8423 14.1633 14.8676 GPRESSAVG: 47337500 41.6892 -21.509 -26.9802 -22.1225 -14.2217 16.1289 -25.3864 14.5406 13.8608 TIMING: 47337500 CPU: 41272.6, 0.00845923/step Wall: 41272.6, 0.00845923/step, 6.2563 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47337500 1944.0420 10476.2247 6827.1193 84.2369 -67587.3687 -699.8052 0.0000 0.0000 21860.1026 -27095.4484 308.9639 -48955.5510 -26928.1159 310.3745 -112.7399 -88.4250 310905.5274 14.9069 13.7761 LDB: ============= START OF LOAD BALANCING ============== 41274.6 LDB: ============== END OF LOAD BALANCING =============== 41274.6 LDB: =============== DONE WITH MIGRATION ================ 41274.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41275 LDB: Largest compute 103 load 0.045755 is 15.2% of average load 0.300382 LDB: Average compute 0.010266 is 3.4% of average load 0.300382 LDB: TIME 41275 LOAD: AVG 0.300382 MAX 0.325155 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 41275 LOAD: AVG 0.300382 MAX 0.325155 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 41275 LOAD: AVG 0.300382 MAX 0.316766 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 41275 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41275 PRESSURE: 47338000 -173.275 -232.752 -97.0184 -232.752 -171.959 2.90347 -97.0184 2.90347 344.37 GPRESSURE: 47338000 -271.375 -191.025 -131.496 -237.469 -89.5245 103.446 -133.526 -256.936 387.666 PRESSAVG: 47338000 39.1281 -63.2412 14.2928 -63.2412 13.1624 35.6698 14.2928 35.6698 41.2459 GPRESSAVG: 47338000 39.4681 -62.1146 12.4459 -62.0429 10.4439 35.3676 14.6515 35.4814 41.2648 TIMING: 47338000 CPU: 41276.9, 0.00854003/step Wall: 41276.9, 0.00854003/step, 6.31488 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47338000 1853.7091 10385.4354 6780.8930 79.9260 -67776.1970 -497.4325 0.0000 0.0000 21775.0750 -27398.5910 307.7621 -49173.6660 -27241.2713 310.5384 -0.2877 8.9221 310695.0906 31.1788 30.3923 PRESSURE: 47338500 -76.6518 75.5065 0.0176079 75.5065 574.406 -195.682 0.0176079 -195.682 -189.073 GPRESSURE: 47338500 -43.9421 142.089 -63.1126 11.8806 519.539 -333.945 -87.4845 -161.875 -115.946 PRESSAVG: 47338500 53.3023 -4.69881 22.3337 -4.69881 -52.7007 -38.1539 22.3337 -38.1539 -25.6415 GPRESSAVG: 47338500 52.9772 -5.75714 23.4289 -6.13277 -54.354 -37.4125 21.7394 -37.6132 -24.2787 TIMING: 47338500 CPU: 41281.2, 0.00846996/step Wall: 41281.2, 0.00846996/step, 6.26189 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47338500 1836.5732 10263.3901 6869.9588 83.3902 -67657.9508 -562.4756 0.0000 0.0000 21981.2614 -27185.8526 310.6763 -49167.1140 -27018.6816 309.3041 102.8936 119.8838 310104.2970 -8.3466 -8.5518 PRESSURE: 47339000 637.968 102.91 -53.1421 102.91 683.322 -195.59 -53.1421 -195.59 -78.0411 GPRESSURE: 47339000 496.479 43.1488 -197.453 345.398 739.485 -101.215 11.723 -263.52 75.5343 PRESSAVG: 47339000 38.4843 -1.41588 -88.7478 -1.41588 -25.1808 6.69623 -88.7478 6.69623 31.399 GPRESSAVG: 47339000 38.6935 -3.6913 -87.3332 -2.55918 -24.3673 6.51765 -90.694 4.9161 31.4767 TIMING: 47339000 CPU: 41285.4, 0.00851949/step Wall: 41285.4, 0.00851948/step, 6.29732 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47339000 1836.3558 10260.7879 6860.0963 77.8623 -67791.9647 -522.2836 0.0000 0.0000 22070.5306 -27208.6152 311.9380 -49279.1459 -27035.2382 309.5784 414.4162 437.1661 310005.0707 14.9009 15.2676 LDB: ============= START OF LOAD BALANCING ============== 41288.2 LDB: ============== END OF LOAD BALANCING =============== 41288.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41288.2 LDB: ============= START OF LOAD BALANCING ============== 41288.6 LDB: Largest compute 103 load 0.048421 is 16.2% of average load 0.299310 LDB: Average compute 0.010236 is 3.4% of average load 0.299310 LDB: TIME 41288.6 LOAD: AVG 0.29931 MAX 0.330323 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 41288.6 LOAD: AVG 0.29931 MAX 0.330323 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 41288.6 LOAD: AVG 0.29931 MAX 0.315463 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 41288.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41288.6 PRESSURE: 47339500 -405.262 82.8728 -264.151 82.8728 -400.235 -80.7164 -264.151 -80.7164 -50.1599 GPRESSURE: 47339500 -441.989 81.5489 -220.702 226.093 -282.535 -75.8093 -192.71 -42.5962 6.65248 PRESSAVG: 47339500 -27.7009 -22.1443 13.1981 -22.1443 18.8609 -72.2786 13.1981 -72.2786 25.2532 GPRESSAVG: 47339500 -27.8463 -21.8533 14.5555 -21.7888 19.2479 -72.7694 11.2842 -73.6175 24.9078 TIMING: 47339500 CPU: 41289.6, 0.0084264/step Wall: 41289.6, 0.00842641/step, 6.22735 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47339500 1878.8899 10326.8748 6802.3762 77.7400 -67325.8692 -754.2949 0.0000 0.0000 21886.5796 -27107.7035 309.3381 -48994.2830 -26933.9052 310.2455 -285.2189 -239.2904 313397.1042 5.4710 5.4364 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 498.957 -51.2969 -129.56 -51.2969 504.291 68.2926 -129.56 68.2926 -47.3526 GPRESSURE: 47340000 448.687 -357.899 -64.7477 10.703 514.963 -45.9688 -145.103 84.8856 40.2366 PRESSAVG: 47340000 -36.7497 64.0253 -1.89623 64.0253 -16.9578 21.097 -1.89623 21.097 -42.6528 GPRESSAVG: 47340000 -38.1745 64.0085 -0.117445 63.8236 -17.054 19.6528 -0.980428 21.0503 -41.3452 TIMING: 47340000 CPU: 41293.9, 0.0084602/step Wall: 41293.9, 0.0084602/step, 6.25115 hours remaining, 3875.371094 MB of memory 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 1882.2020 10453.0353 6800.5700 89.1808 -67591.1246 -624.2294 0.0000 0.0000 22048.9334 -26941.4325 311.6327 -48990.3659 -26769.7410 310.0915 318.6318 334.6288 310911.4037 -32.1201 -32.1912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47340000 PRESSURE: 47340500 -495.365 -33.7006 105.122 -33.7006 267.381 -174.111 105.122 -174.111 -84.3207 GPRESSURE: 47340500 -321.609 -36.4026 232.506 34.4868 162.976 52.8859 -51.0252 -151.68 -147.656 PRESSAVG: 47340500 -14.7266 -8.72506 -5.5224 -8.72506 21.6563 -56.8716 -5.5224 -56.8716 -28.6915 GPRESSAVG: 47340500 -14.4485 -10.239 -6.55803 -6.837 21.2693 -55.0462 -2.95644 -57.8189 -28.2352 TIMING: 47340500 CPU: 41298.1, 0.0085011/step Wall: 41298.1, 0.0085011/step, 6.28019 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47340500 1981.9931 10243.4368 6909.3132 76.5844 -67505.1448 -611.7610 0.0000 0.0000 21743.1832 -27162.3952 307.3114 -48905.5784 -27001.6092 310.7540 -104.1015 -102.0965 312173.3374 -7.2539 -7.1382 LDB: ============= START OF LOAD BALANCING ============== 41301.8 LDB: ============== END OF LOAD BALANCING =============== 41301.8 LDB: =============== DONE WITH MIGRATION ================ 41301.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41302.1 LDB: Largest compute 1106 load 0.044065 is 14.8% of average load 0.298581 LDB: Average compute 0.010224 is 3.4% of average load 0.298581 LDB: TIME 41302.1 LOAD: AVG 0.298581 MAX 0.325001 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 41302.1 LOAD: AVG 0.298581 MAX 0.325001 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 41302.1 LOAD: AVG 0.298581 MAX 0.313861 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 41302.1 LDB: =============== DONE WITH MIGRATION ================ 41302.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47341000 -737.76 -76.4843 -103.595 -76.4843 -406.598 65.3082 -103.595 65.3082 -102.204 GPRESSURE: 47341000 -668.06 -53.0434 31.7753 -191.819 -455.042 108.431 -203.149 -169.714 -51.3707 PRESSAVG: 47341000 2.25893 10.3131 -30.8752 10.3131 16.494 -26.2174 -30.8752 -26.2174 18.729 GPRESSAVG: 47341000 2.95323 10.8213 -30.7376 9.81234 18.1264 -25.9752 -32.2252 -26.2003 18.7239 TIMING: 47341000 CPU: 41302.3, 0.00848344/step Wall: 41302.3, 0.00848344/step, 6.26597 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47341000 1900.4480 10248.3475 6815.0357 87.2907 -67513.3532 -723.0265 0.0000 0.0000 21829.2746 -27355.9831 308.5282 -49185.2577 -27176.6831 309.3380 -415.5211 -391.4911 312935.5940 12.4940 13.2678 PRESSURE: 47341500 -95.4833 -92.6717 383.242 -92.6717 328.082 -203.819 383.242 -203.819 114.963 GPRESSURE: 47341500 -99.5822 78.9944 332.512 -41.943 469.382 -228.379 508.185 -63.2628 90.4312 PRESSAVG: 47341500 56.6842 -39.2165 -12.8847 -39.2165 -61.3113 -39.0661 -12.8847 -39.0661 -4.40499 GPRESSAVG: 47341500 55.1679 -38.456 -13.2243 -40.4346 -59.768 -39.3886 -12.5385 -40.0003 -4.31194 TIMING: 47341500 CPU: 41306.6, 0.0084335/step Wall: 41306.6, 0.0084335/step, 6.2279 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47341500 1912.0222 10346.2178 6852.6223 82.6277 -68085.0000 -316.0537 0.0000 0.0000 21789.8071 -27417.7566 307.9703 -49207.5637 -27247.2209 309.6593 115.8541 153.4103 311373.7224 -3.0107 -2.9707 PRESSURE: 47342000 412.469 38.354 -9.66385 38.354 -545.493 -658.933 -9.66385 -658.933 -377.109 GPRESSURE: 47342000 309.003 16.5045 74.6836 60.931 -374.938 -303.436 55.0719 -619.588 -330.081 PRESSAVG: 47342000 27.8817 33.6889 -50.3248 33.6889 -2.90414 16.0163 -50.3248 16.0163 1.30099 GPRESSAVG: 47342000 30.042 35.0536 -49.4661 35.8709 -3.97891 14.4362 -51.1752 18.0733 2.12453 TIMING: 47342000 CPU: 41310.8, 0.00840376/step Wall: 41310.8, 0.00840376/step, 6.20478 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47342000 1927.0674 10460.6882 6781.0108 81.8608 -67548.1165 -686.8168 0.0000 0.0000 21741.1377 -27243.1685 307.2825 -48984.3062 -27089.2406 308.9904 -170.0441 -132.0051 311426.4250 8.7595 9.3959 LDB: ============= START OF LOAD BALANCING ============== 41315.3 LDB: ============== END OF LOAD BALANCING =============== 41315.3 LDB: =============== DONE WITH MIGRATION ================ 41315.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41315.6 LDB: Largest compute 1194 load 0.048993 is 16.4% of average load 0.298333 LDB: Average compute 0.010212 is 3.4% of average load 0.298333 LDB: TIME 41315.6 LOAD: AVG 0.298333 MAX 0.33145 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 41315.6 LOAD: AVG 0.298333 MAX 0.33145 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 41315.6 LOAD: AVG 0.298333 MAX 0.314723 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 41315.6 LDB: =============== DONE WITH MIGRATION ================ 41315.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47342500 -689.865 266.054 -130.358 266.054 -453.19 122.371 -130.358 122.371 -472.592 GPRESSURE: 47342500 -697.354 272.649 79.7356 172.879 -269.97 -47.8223 -15.8982 241.476 -610.566 PRESSAVG: 47342500 -25.1906 -14.2369 2.06923 -14.2369 -1.9539 -56.2092 2.06923 -56.2092 -15.1926 GPRESSAVG: 47342500 -22.461 -13.07 4.23456 -15.4924 -4.0654 -55.8024 3.53072 -56.0983 -16.7688 TIMING: 47342500 CPU: 41315, 0.00848124/step Wall: 41315, 0.00848124/step, 6.2608 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47342500 1887.4734 10405.6715 6840.3759 85.8928 -67714.2001 -668.7940 0.0000 0.0000 21952.8809 -27210.6996 310.2752 -49163.5806 -27032.7902 311.2153 -538.5487 -525.9632 311223.4917 -14.1124 -14.4317 PRESSURE: 47343000 367.328 -33.5068 -352.132 -33.5068 -87.0871 -74.8718 -352.132 -74.8718 -65.1991 GPRESSURE: 47343000 400.04 -48.7376 -437.849 -88.5588 -138.865 -135.641 -271.796 49.4095 62.2408 PRESSAVG: 47343000 34.9863 -60.0807 45.2542 -60.0807 -9.08778 11.0657 45.2542 11.0657 8.38769 GPRESSAVG: 47343000 34.3154 -62.3346 43.8057 -60.5879 -10.0455 10.9074 44.1474 10.6789 8.73143 TIMING: 47343000 CPU: 41319.2, 0.00841785/step Wall: 41319.2, 0.00841785/step, 6.21284 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47343000 1887.6664 10340.2333 6836.1501 98.4757 -67789.2842 -444.0523 0.0000 0.0000 21737.1113 -27333.6997 307.2255 -49070.8110 -27170.6794 310.3842 71.6806 107.8054 311871.0074 11.4288 11.0004 PRESSURE: 47343500 -167.855 110.605 -10.7349 110.605 -579.049 116.163 -10.7349 116.163 179.044 GPRESSURE: 47343500 -46.6284 11.3422 -82.2916 172.6 -519.367 -10.0205 201.638 140.986 47.4976 PRESSAVG: 47343500 38.7 -85.6888 93.0111 -85.6888 2.87287 -69.3419 93.0111 -69.3419 -12.1487 GPRESSAVG: 47343500 40.8525 -86.0065 93.6836 -81.493 3.16654 -69.7812 93.7087 -68.7666 -10.9595 TIMING: 47343500 CPU: 41323.5, 0.00851134/step Wall: 41323.5, 0.00851134/step, 6.28066 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47343500 1860.9834 10284.3220 6831.8549 92.4142 -67592.1699 -573.9585 0.0000 0.0000 21900.5229 -27196.0310 309.5352 -49096.5539 -27025.0889 309.8865 -189.2867 -172.8326 311601.6701 9.8081 11.0199 LDB: ============= START OF LOAD BALANCING ============== 41328.8 LDB: ============== END OF LOAD BALANCING =============== 41328.8 LDB: =============== DONE WITH MIGRATION ================ 41328.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41329.1 LDB: Largest compute 145 load 0.043303 is 14.5% of average load 0.299353 LDB: Average compute 0.010180 is 3.4% of average load 0.299353 LDB: TIME 41329.1 LOAD: AVG 0.299353 MAX 0.335078 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 41329.1 LOAD: AVG 0.299353 MAX 0.335078 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 41329.1 LOAD: AVG 0.299353 MAX 0.315751 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 41329.2 LDB: =============== DONE WITH MIGRATION ================ 41329.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47344000 221.752 -119.706 -34.5878 -119.706 -183.743 -91.949 -34.5878 -91.949 -209.541 GPRESSURE: 47344000 81.8899 -106.015 -85.1613 -98.6143 5.00992 -92.4814 105.478 62.7264 -213.419 PRESSAVG: 47344000 -28.0528 -2.13028 0.45258 -2.13028 -1.21642 -23.1676 0.45258 -23.1676 4.50516 GPRESSAVG: 47344000 -29.6589 -0.920243 1.18974 -2.02112 -2.2168 -24.2409 1.00219 -22.3272 5.24216 TIMING: 47344000 CPU: 41327.7, 0.00843661/step Wall: 41327.7, 0.00843661/step, 6.22434 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47344000 1897.9246 10345.0917 6819.1608 87.7931 -67524.2822 -578.5544 0.0000 0.0000 21821.2649 -27131.6015 308.4149 -48952.8664 -26976.9155 309.9933 -57.1777 -42.1732 313095.0233 -8.2547 -8.8778 PRESSURE: 47344500 594.295 -137.376 89.906 -137.376 111.09 -31.3722 89.906 -31.3722 241.349 GPRESSURE: 47344500 600.179 -60.9527 -46.9528 -127.714 107.711 47.4964 73.1066 -9.0188 305.315 PRESSAVG: 47344500 14.9847 -9.35664 76.3505 -9.35664 2.73807 -1.80059 76.3505 -1.80059 -33.7101 GPRESSAVG: 47344500 14.477 -10.0008 77.5171 -8.2063 3.24755 -2.69193 76.3377 -4.11219 -35.6514 TIMING: 47344500 CPU: 41331.9, 0.00842848/step Wall: 41331.9, 0.00842848/step, 6.21717 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47344500 1850.9780 10207.7806 6866.2472 87.7506 -67971.1131 -268.6172 0.0000 0.0000 21923.5395 -27303.4344 309.8605 -49226.9740 -27135.0942 310.3223 315.5781 337.7348 313262.6858 -5.3291 -5.9756 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 21.0885 -222 -224.654 -222 245.202 -45.6881 -224.654 -45.6881 253.119 GPRESSURE: 47345000 62.5344 -256.401 -244.112 -211.203 262.23 -35.3112 -169.897 -74.0666 253.801 PRESSAVG: 47345000 19.5349 1.93052 50.8365 1.93052 -38.9649 -23.0114 50.8365 -23.0114 9.96896 GPRESSAVG: 47345000 20.4975 2.3135 51.0097 4.22121 -39.7019 -24.9372 48.2395 -21.791 9.30574 TIMING: 47345000 CPU: 41336.3, 0.00878027/step Wall: 41336.3, 0.00878027/step, 6.47545 hours remaining, 3875.371094 MB of memory 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 1882.5462 10453.0152 6804.6116 81.3804 -67998.0827 -428.6653 0.0000 0.0000 21787.3185 -27417.8760 307.9352 -49205.1945 -27247.1830 308.8916 173.1366 192.8550 311792.8519 -3.1537 -3.2996 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47345000 PRESSURE: 47345500 -51.3695 93.7115 281.309 93.7115 -46.9214 175.123 281.309 175.123 -512.827 GPRESSURE: 47345500 -31.3998 153.346 294.093 322.616 -40.5239 140.99 174.76 98.4638 -476.982 PRESSAVG: 47345500 22.9872 -21.5647 -46.6084 -21.5647 21.7223 -62.4734 -46.6084 -62.4734 -8.99613 GPRESSAVG: 47345500 23.4538 -20.0804 -47.2121 -22.4114 19.6528 -63.8879 -46.892 -62.8658 -8.39894 TIMING: 47345500 CPU: 41340.5, 0.00849374/step Wall: 41340.5, 0.00849374/step, 6.26295 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47345500 1837.8535 10425.3617 6837.5243 86.9731 -67827.3075 -670.1391 0.0000 0.0000 22035.4444 -27274.2897 311.4421 -49309.7340 -27096.2301 309.6835 -203.7059 -182.9685 310223.8109 11.9045 11.5692 LDB: ============= START OF LOAD BALANCING ============== 41342.5 LDB: ============== END OF LOAD BALANCING =============== 41342.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41342.5 LDB: ============= START OF LOAD BALANCING ============== 41342.8 LDB: Largest compute 490 load 0.043843 is 14.6% of average load 0.300355 LDB: Average compute 0.010231 is 3.4% of average load 0.300355 LDB: TIME 41342.8 LOAD: AVG 0.300355 MAX 0.324928 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 41342.9 LOAD: AVG 0.300355 MAX 0.324928 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 41342.9 LOAD: AVG 0.300355 MAX 0.316174 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 41342.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41342.9 PRESSURE: 47346000 -411.48 134.894 228.785 134.894 152.599 -168.811 228.785 -168.811 267.54 GPRESSURE: 47346000 -177.308 79.8876 62.5599 106.778 28.6117 -225.102 283.593 71.8775 191.507 PRESSAVG: 47346000 -23.7169 19.0901 63.5986 19.0901 -23.1417 28.2947 63.5986 28.2947 -18.0551 GPRESSAVG: 47346000 -22.7836 18.7272 62.6409 18.1317 -21.78 27.1862 65.2921 28.61 -17.0335 TIMING: 47346000 CPU: 41344.7, 0.0083945/step Wall: 41344.7, 0.0083945/step, 6.18861 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47346000 1857.4722 10400.4305 6831.2900 80.6235 -67770.1955 -556.5584 0.0000 0.0000 22122.4099 -27034.5278 312.6712 -49156.9377 -26854.4124 310.4287 2.8863 14.2702 311870.9467 -21.6379 -20.5324 PRESSURE: 47346500 -66.9553 191.446 -74.8884 191.446 -431.985 237.204 -74.8884 237.204 -401.131 GPRESSURE: 47346500 -71.8263 139.2 13.8186 289.495 -457.788 161.098 -165.922 118.741 -319.906 PRESSAVG: 47346500 48.3873 50.9691 -10.1271 50.9691 -13.3188 48.4879 -10.1271 48.4879 41.5918 GPRESSAVG: 47346500 45.9597 51.2916 -7.97336 51.8911 -11.6951 48.5245 -10.5094 48.0487 42.7123 TIMING: 47346500 CPU: 41348.9, 0.00840279/step Wall: 41348.9, 0.00840278/step, 6.19355 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47346500 1845.5601 10312.3598 6854.6253 74.8205 -67546.2189 -726.4236 0.0000 0.0000 21922.7990 -27262.4778 309.8500 -49185.2768 -27090.8908 311.1114 -300.0236 -283.1733 311737.7342 25.5534 25.6590 PRESSURE: 47347000 -661.429 91.8849 -83.112 91.8849 -133.108 -221.64 -83.112 -221.64 223.969 GPRESSURE: 47347000 -753.079 80.4327 -75.2394 169.313 -131.044 -235.857 -146.043 -207.153 280.568 PRESSAVG: 47347000 -0.922174 48.9211 -46.6008 48.9211 10.143 -8.6207 -46.6008 -8.6207 -25.8227 GPRESSAVG: 47347000 -3.14483 50.3726 -48.7759 51.1521 10.7241 -10.5055 -47.2002 -8.46451 -26.0336 TIMING: 47347000 CPU: 41353.1, 0.00841279/step Wall: 41353.1, 0.00841279/step, 6.19976 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47347000 1919.7188 10397.2287 6839.1978 74.2991 -67691.9209 -717.6481 0.0000 0.0000 22057.6858 -27121.4388 311.7564 -49179.1246 -26953.0766 310.7573 -190.1896 -201.1849 311928.0436 -5.5340 -6.1514 LDB: ============= START OF LOAD BALANCING ============== 41356 LDB: ============== END OF LOAD BALANCING =============== 41356 LDB: =============== DONE WITH MIGRATION ================ 41356 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41356.3 LDB: Largest compute 1480 load 0.042742 is 14.3% of average load 0.299288 LDB: Average compute 0.010218 is 3.4% of average load 0.299288 LDB: TIME 41356.3 LOAD: AVG 0.299288 MAX 0.329833 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 41356.3 LOAD: AVG 0.299288 MAX 0.329833 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 41356.3 LOAD: AVG 0.299288 MAX 0.31519 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 41356.3 LDB: =============== DONE WITH MIGRATION ================ 41356.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47347500 -208.234 -190.3 76.5494 -190.3 -470.744 131.083 76.5494 131.083 -522.543 GPRESSURE: 47347500 -84.4139 -129.997 29.5475 -39.0676 -629.006 7.18155 92.8298 147.335 -474.104 PRESSAVG: 47347500 35.1505 22.8435 3.77296 22.8435 -39.8057 -1.26557 3.77296 -1.26557 -13.433 GPRESSAVG: 47347500 35.9868 22.5574 3.0527 23.0514 -39.4483 -0.593601 3.20325 -2.46609 -13.0644 TIMING: 47347500 CPU: 41357.4, 0.00847083/step Wall: 41357.4, 0.00847083/step, 6.24136 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47347500 1951.3214 10342.0688 6813.7515 75.2604 -67725.3358 -520.1034 0.0000 0.0000 22023.3013 -27039.7358 311.2705 -49063.0371 -26862.3256 311.6856 -400.5072 -395.8415 312482.5738 -6.0294 -5.5087 PRESSURE: 47348000 -7.89254 -151.176 11.9166 -151.176 273.431 162.169 11.9166 162.169 103.15 GPRESSURE: 47348000 92.5544 -119.426 86.5308 -268.191 295.841 -0.760753 -67.2326 50.9565 40.1635 PRESSAVG: 47348000 -83.835 29.0939 46.2874 29.0939 99.6073 -20.9127 46.2874 -20.9127 50.8533 GPRESSAVG: 47348000 -83.4327 26.712 45.8945 28.8506 99.0402 -20.3372 46.9501 -20.7348 51.2453 TIMING: 47348000 CPU: 41361.6, 0.00836474/step Wall: 41361.6, 0.00836474/step, 6.16202 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47348000 1820.9992 10385.9882 6897.0064 78.8211 -67603.3391 -762.2504 0.0000 0.0000 21907.6053 -27275.1692 309.6353 -49182.7745 -27104.2985 311.1191 122.8960 142.8529 311406.1539 22.2085 22.2843 PRESSURE: 47348500 -565.946 -16.9709 -231.201 -16.9709 -252.105 131.819 -231.201 131.819 -95.6292 GPRESSURE: 47348500 -428.562 13.1022 6.26469 -32.6102 -256.969 175.716 -249.373 -175.1 -129.081 PRESSAVG: 47348500 -72.894 14.418 22.4927 14.418 -43.4728 -1.86031 22.4927 -1.86031 -10.6753 GPRESSAVG: 47348500 -71.5848 14.4049 21.8208 16.3894 -44.4476 -1.64454 22.6424 -4.53463 -12.6359 TIMING: 47348500 CPU: 41365.8, 0.00840566/step Wall: 41365.8, 0.00840566/step, 6.19101 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47348500 1831.1852 10320.5034 6788.4969 81.0222 -67901.4991 -450.1411 0.0000 0.0000 21830.8648 -27499.5677 308.5506 -49330.4325 -27328.1090 308.8981 -304.5602 -271.5375 312179.8844 -42.3474 -42.8895 LDB: ============= START OF LOAD BALANCING ============== 41369.4 LDB: ============== END OF LOAD BALANCING =============== 41369.4 LDB: =============== DONE WITH MIGRATION ================ 41369.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41369.8 LDB: Largest compute 2961 load 0.042536 is 14.3% of average load 0.297901 LDB: Average compute 0.010182 is 3.4% of average load 0.297901 LDB: TIME 41369.8 LOAD: AVG 0.297901 MAX 0.320234 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 41369.8 LOAD: AVG 0.297901 MAX 0.320234 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 41369.8 LOAD: AVG 0.297901 MAX 0.314263 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 41369.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41369.8 PRESSURE: 47349000 -276.616 280.743 92.8554 280.743 -74.181 266.431 92.8554 266.431 -721.115 GPRESSURE: 47349000 -334.952 237.201 -71.0585 135.568 49.7655 244.406 -83.6058 185.688 -686.222 PRESSAVG: 47349000 -98.4759 -53.6537 -6.01179 -53.6537 13.3917 -42.9793 -6.01179 -42.9793 19.8191 GPRESSAVG: 47349000 -96.2094 -52.7769 -7.63071 -54.8594 10.7988 -43.0697 -6.64987 -41.4877 20.0548 TIMING: 47349000 CPU: 41370, 0.0084385/step Wall: 41370, 0.0084385/step, 6.21401 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47349000 1882.4298 10450.6000 6861.8611 96.2023 -67837.6799 -534.4236 0.0000 0.0000 21969.8169 -27111.1934 310.5145 -49081.0103 -26941.1942 310.0325 -357.3040 -323.8029 311593.4656 -21.7550 -21.7853 PRESSURE: 47349500 402.925 -321.504 39.081 -321.504 -50.0045 -40.6961 39.081 -40.6961 170.572 GPRESSURE: 47349500 356.514 -309.772 108.367 -112.351 -36.5449 -288.615 -111.886 -145.635 249.347 PRESSAVG: 47349500 -127.867 20.1193 -14.8755 20.1193 111.819 19.5419 -14.8755 19.5419 22.3272 GPRESSAVG: 47349500 -128.723 21.3812 -16.1613 20.177 111.561 18.0408 -14.1656 19.5043 23.5878 TIMING: 47349500 CPU: 41374.2, 0.00841337/step Wall: 41374.2, 0.00841337/step, 6.19434 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47349500 1877.1223 10364.1802 6859.1239 90.8416 -67596.1441 -648.9304 0.0000 0.0000 22032.9876 -27020.8189 311.4074 -49053.8065 -26844.7842 309.6990 174.4975 189.7721 311603.2522 2.0930 2.1420 WRITING COORDINATES TO DCD FILE AT STEP 47350000 WRITING COORDINATES TO RESTART FILE AT STEP 47350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47350000 235.992 -144.564 -397.036 -144.564 406.221 -154.21 -397.036 -154.21 -729.756 GPRESSURE: 47350000 198.913 -231.548 -226.661 -188.913 451.447 -100.099 -272.645 -300.374 -706.849 PRESSAVG: 47350000 -65.6742 -30.2891 8.24365 -30.2891 65.3118 -13.402 8.24365 -13.402 6.69727 GPRESSAVG: 47350000 -67.5729 -32.4913 9.61498 -30.5998 65.5695 -14.9596 8.71235 -14.2858 7.47162 TIMING: 47350000 CPU: 41378.5, 0.00851992/step Wall: 41378.5, 0.00851992/step, 6.27161 hours remaining, 3875.371094 MB of memory 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 1834.8976 10341.1354 6866.7743 75.4953 -67820.2554 -496.1831 0.0000 0.0000 21931.2894 -27266.8465 309.9700 -49198.1359 -27086.5481 310.6271 -29.1808 -18.8297 311394.2059 2.1116 1.8227 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47350000 LDB: ============= START OF LOAD BALANCING ============== 41383 LDB: ============== END OF LOAD BALANCING =============== 41383 LDB: =============== DONE WITH MIGRATION ================ 41383 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41383.3 LDB: Largest compute 1260 load 0.042764 is 14.2% of average load 0.300106 LDB: Average compute 0.010241 is 3.4% of average load 0.300106 LDB: TIME 41383.3 LOAD: AVG 0.300106 MAX 0.32372 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 41383.3 LOAD: AVG 0.300106 MAX 0.32372 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 41383.3 LOAD: AVG 0.300106 MAX 0.315548 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 41383.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41383.3 PRESSURE: 47350500 -142.911 22.6327 -165.615 22.6327 -172.824 141.534 -165.615 141.534 -154.668 GPRESSURE: 47350500 -80.019 87.4965 -223.133 218.831 -147.988 207.101 -312.694 -61.593 -165.859 PRESSAVG: 47350500 -81.6085 -71.6358 -19.4136 -71.6358 97.1262 30.7761 -19.4136 30.7761 5.96156 GPRESSAVG: 47350500 -82.3206 -72.4849 -19.3575 -71.968 97.6593 31.803 -18.7884 28.2846 6.49406 TIMING: 47350500 CPU: 41382.7, 0.00848024/step Wall: 41382.7, 0.00848024/step, 6.24122 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47350500 1905.1550 10326.8397 6852.4962 82.2255 -67736.4735 -602.8059 0.0000 0.0000 21950.0850 -27222.4780 310.2357 -49172.5629 -27046.4933 310.5659 -156.8011 -131.2888 310672.7218 7.1598 7.2776 PRESSURE: 47351000 -201.082 245.399 149.583 245.399 -300.412 56.6971 149.583 56.6971 144.615 GPRESSURE: 47351000 -53.3584 303.769 140.62 400.211 -479.357 234.847 140.737 137.009 292.662 PRESSAVG: 47351000 -66.0577 57.0827 -10.749 57.0827 51.6165 34.9681 -10.749 34.9681 15.6644 GPRESSAVG: 47351000 -66.6162 56.5924 -9.25959 56.6346 50.5984 33.0421 -11.9261 34.2803 16.4023 TIMING: 47351000 CPU: 41386.9, 0.00831657/step Wall: 41386.9, 0.00831657/step, 6.11961 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47351000 1954.7496 10287.9904 6886.6205 73.9003 -67816.7465 -611.2629 0.0000 0.0000 21924.7330 -27300.0155 309.8773 -49224.7486 -27125.6997 310.4835 -118.9594 -80.0178 311584.7529 0.4078 0.1282 PRESSURE: 47351500 1.50466 -67.8001 -367.116 -67.8001 -591.428 -202.87 -367.116 -202.87 -67.7769 GPRESSURE: 47351500 45.7709 -116.937 -307.377 -13.7368 -631.915 -318.868 -53.0276 254.459 38.8992 PRESSAVG: 47351500 28.0915 62.5561 72.3265 62.5561 17.4485 -8.56961 72.3265 -8.56961 14.5446 GPRESSAVG: 47351500 26.8525 61.5986 71.8081 61.9336 18.251 -10.5916 74.8738 -5.37797 13.3556 TIMING: 47351500 CPU: 41391, 0.00835009/step Wall: 41391, 0.00835009/step, 6.14311 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47351500 1826.9490 10329.2509 6837.9269 87.9726 -68017.7927 -482.8824 0.0000 0.0000 21919.4141 -27499.1616 309.8022 -49418.5757 -27327.9162 309.8759 -219.2333 -182.4151 310644.3787 20.0282 19.4864 LDB: ============= START OF LOAD BALANCING ============== 41396.3 LDB: ============== END OF LOAD BALANCING =============== 41396.3 LDB: =============== DONE WITH MIGRATION ================ 41396.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41396.7 LDB: Largest compute 2961 load 0.044578 is 14.8% of average load 0.300289 LDB: Average compute 0.010189 is 3.4% of average load 0.300289 LDB: TIME 41396.7 LOAD: AVG 0.300289 MAX 0.327481 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 41396.7 LOAD: AVG 0.300289 MAX 0.327481 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 41396.7 LOAD: AVG 0.300289 MAX 0.316784 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 41396.7 LDB: =============== DONE WITH MIGRATION ================ 41396.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47352000 130.448 0.214011 -182.735 0.214011 -224.855 43.9843 -182.735 43.9843 181.271 GPRESSURE: 47352000 279.948 129.674 -13.5783 33.3387 -185.097 -71.3813 -130.361 69.0783 35.5108 PRESSAVG: 47352000 -23.1639 -24.247 52.6136 -24.247 4.23141 -57.0227 52.6136 -57.0227 11.6078 GPRESSAVG: 47352000 -22.3133 -24.1524 53.1839 -24.8846 6.46613 -56.7739 52.3692 -57.7469 11.642 TIMING: 47352000 CPU: 41395.2, 0.00841037/step Wall: 41395.2, 0.00841037/step, 6.18629 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47352000 1901.1420 10388.9231 6899.3543 98.4032 -68018.6161 -582.0236 0.0000 0.0000 21887.5076 -27425.3096 309.3512 -49312.8172 -27260.9194 309.3893 28.9545 43.4540 310203.0405 -2.4416 -1.4017 PRESSURE: 47352500 133.544 83.4726 224.101 83.4726 405.036 10.9167 224.101 10.9167 -91.3143 GPRESSURE: 47352500 67.4689 85.807 286.27 239.21 498.332 115.717 311.696 60.9015 -11.3842 PRESSAVG: 47352500 6.96511 37.5705 103.594 37.5705 6.17633 20.3492 103.594 20.3492 35.1292 GPRESSAVG: 47352500 5.20629 36.9624 101.7 37.808 7.94013 20.1792 102.708 22.702 35.6204 TIMING: 47352500 CPU: 41399.4, 0.00837913/step Wall: 41399.4, 0.00837913/step, 6.16215 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47352500 1863.2353 10278.8864 6832.3428 97.1705 -67806.8743 -643.0682 0.0000 0.0000 21888.6741 -27489.6335 309.3677 -49378.3076 -27316.7478 309.2535 149.0884 184.8054 311638.0125 16.0902 16.2556 PRESSURE: 47353000 -486.285 -154.865 -152.895 -154.865 180.453 -83.8617 -152.895 -83.8617 -927.284 GPRESSURE: 47353000 -397.011 -153.995 -34.4635 -80.8737 -8.23642 20.4497 67.7229 102.046 -761.388 PRESSAVG: 47353000 28.9538 50.9264 59.8579 50.9264 -21.7596 11.5129 59.8579 11.5129 7.89746 GPRESSAVG: 47353000 27.8894 50.3326 59.7448 49.3802 -20.4957 11.3298 58.7433 10.0671 8.75848 TIMING: 47353000 CPU: 41403.6, 0.00835493/step Wall: 41403.6, 0.00835493/step, 6.14319 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47353000 1917.1124 10465.7122 6868.1305 86.9527 -67625.3294 -709.1183 0.0000 0.0000 21668.4433 -27328.0966 306.2550 -48996.5399 -27158.4117 309.9125 -411.0387 -388.8786 311628.3513 5.0306 5.3841 PRESSURE: 47353500 510.173 -311.61 228.68 -311.61 329.9 -58.0568 228.68 -58.0568 -471.364 GPRESSURE: 47353500 618.299 -263.755 256.877 -281.767 233.641 -59.317 -0.0330567 -85.9273 -455.179 PRESSAVG: 47353500 -17.1 31.2319 0.271336 31.2319 18.3712 -1.75319 0.271336 -1.75319 26.909 GPRESSAVG: 47353500 -15.3892 31.9672 0.488349 32.6217 18.2555 -1.48458 1.12415 -1.97455 25.2525 TIMING: 47353500 CPU: 41407.8, 0.00838091/step Wall: 41407.8, 0.00838091/step, 6.16113 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47353500 1837.2571 10290.9181 6838.2630 98.9025 -68123.1741 -443.7686 0.0000 0.0000 21941.9444 -27559.6574 310.1206 -49501.6018 -27384.1468 309.1926 122.9030 132.2535 310423.7992 9.3934 9.3729 LDB: ============= START OF LOAD BALANCING ============== 41409.8 LDB: ============== END OF LOAD BALANCING =============== 41409.8 LDB: =============== DONE WITH MIGRATION ================ 41409.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41410.1 LDB: Largest compute 490 load 0.043685 is 14.6% of average load 0.299809 LDB: Average compute 0.010232 is 3.4% of average load 0.299809 LDB: TIME 41410.1 LOAD: AVG 0.299809 MAX 0.327184 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 41410.1 LOAD: AVG 0.299809 MAX 0.327184 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.37 MB LDB: TIME 41410.1 LOAD: AVG 0.299809 MAX 0.316134 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 41410.1 LDB: =============== DONE WITH MIGRATION ================ 41410.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47354000 -220.051 -32.3287 58.3797 -32.3287 240.736 -55.9906 58.3797 -55.9906 -5.97337 GPRESSURE: 47354000 -154.61 19.702 70.2931 82.2825 380.798 -132.723 99.1449 -75.7249 -57.7824 PRESSAVG: 47354000 -68.1461 -0.635791 49.8212 -0.63579 53.7949 3.505 49.8212 3.505 -9.08278 GPRESSAVG: 47354000 -68.3894 -0.392189 51.1221 -2.31835 53.8722 3.85903 50.2436 2.08641 -6.28372 TIMING: 47354000 CPU: 41412, 0.00839302/step Wall: 41412, 0.00839302/step, 6.16887 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47354000 1869.4162 10341.5376 6869.8359 82.5264 -67593.4311 -663.6975 0.0000 0.0000 21794.7065 -27299.1060 308.0396 -49093.8125 -27129.0540 309.6793 4.9039 56.1351 309876.4932 -7.8113 -6.9336 PRESSURE: 47354500 -326.401 -237.432 115.541 -237.432 172.27 -459.74 115.541 -459.74 -334.167 GPRESSURE: 47354500 -377.54 -84.1532 67.1525 -217.491 415.616 -404.793 -10.7644 -411.353 -397.534 PRESSAVG: 47354500 -0.698199 15.1839 -55.7125 15.1839 76.5315 -16.8281 -55.7125 -16.8281 36.7648 GPRESSAVG: 47354500 -3.15062 13.0621 -57.0728 14.4442 77.31 -17.7971 -56.9639 -17.6592 36.9418 TIMING: 47354500 CPU: 41416.2, 0.00840074/step Wall: 41416.2, 0.00840074/step, 6.17338 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47354500 1918.1902 10293.4940 6906.2461 89.2253 -67864.8717 -608.5811 0.0000 0.0000 21888.4414 -27377.8559 309.3644 -49266.2973 -27206.7955 308.8782 -162.7662 -119.8194 309674.9644 37.5327 37.0337 WRITING COORDINATES TO DCD FILE AT STEP 47355000 WRITING COORDINATES TO RESTART FILE AT STEP 47355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47355000 -441.206 96.5775 -223.728 96.5775 507.236 422.169 -223.728 422.169 473.408 GPRESSURE: 47355000 -476.763 -63.0145 -277.125 -55.5714 250.172 379.384 -49.1364 461.406 788.494 PRESSAVG: 47355000 -10.0877 45.5851 34.1838 45.5851 62.0056 14.5663 34.1838 14.5663 -2.94456 GPRESSAVG: 47355000 -9.7458 47.3949 31.615 47.0897 60.7439 17.1072 36.1287 14.0735 -2.93809 TIMING: 47355000 CPU: 41420.4, 0.00841364/step Wall: 41420.4, 0.00841364/step, 6.18169 hours remaining, 3875.371094 MB of memory 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 1852.7364 10367.2373 6912.3468 75.4569 -68084.4865 -480.0319 0.0000 0.0000 21915.0290 -27441.7120 309.7402 -49356.7410 -27263.5510 309.3907 179.8125 187.3011 309945.7233 16.3244 16.0200 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47355000 LDB: ============= START OF LOAD BALANCING ============== 41423.2 LDB: ============== END OF LOAD BALANCING =============== 41423.2 LDB: =============== DONE WITH MIGRATION ================ 41423.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41423.5 LDB: Largest compute 2970 load 0.044752 is 14.9% of average load 0.299769 LDB: Average compute 0.010238 is 3.4% of average load 0.299769 LDB: TIME 41423.5 LOAD: AVG 0.299769 MAX 0.317495 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 41423.5 LOAD: AVG 0.299769 MAX 0.317495 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 41423.5 LOAD: AVG 0.299769 MAX 0.315541 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 41423.5 LDB: =============== DONE WITH MIGRATION ================ 41423.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47355500 466.762 67.0652 -87.2492 67.0652 -353.968 -1.12383 -87.2492 -1.12383 -34.5957 GPRESSURE: 47355500 401.542 151.128 15.8457 95.0892 -179.038 25.9407 42.6365 30.9818 -109.558 PRESSAVG: 47355500 -34.7612 27.2629 -21.1483 27.2629 40.5404 78.4925 -21.1483 78.4925 7.15071 GPRESSAVG: 47355500 -35.1748 27.6455 -21.4518 24.9513 40.5474 75.7728 -21.968 77.8581 7.37682 TIMING: 47355500 CPU: 41424.6, 0.00841556/step Wall: 41424.6, 0.00841556/step, 6.18193 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47355500 1832.6732 10290.0069 6825.5337 78.4595 -67876.4337 -649.3420 0.0000 0.0000 22087.4580 -27411.6445 312.1772 -49499.1025 -27229.8071 309.7806 26.0662 37.6483 309451.4299 4.3100 4.2498 PRESSURE: 47356000 252.592 -247.042 412.767 -247.042 -259.874 -254.834 412.767 -254.834 437.423 GPRESSURE: 47356000 214.633 -393.291 92.8219 -219.048 -25.106 -243.942 306.908 -197.84 295.383 PRESSAVG: 47356000 14.072 35.4831 -8.64461 35.4831 5.40185 34.0885 -8.64461 34.0885 -20.6076 GPRESSAVG: 47356000 14.4037 35.3695 -9.62605 37.2857 6.76221 34.5504 -8.72359 37.563 -20.4884 TIMING: 47356000 CPU: 41428.8, 0.0083986/step Wall: 41428.8, 0.0083986/step, 6.16831 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47356000 1856.6598 10395.0869 6871.7618 71.0984 -67773.9131 -645.1632 0.0000 0.0000 21825.6313 -27398.8381 308.4767 -49224.4694 -27237.5435 309.8795 143.3804 161.6368 310909.3234 -0.3779 0.2259 PRESSURE: 47356500 -716.819 -116.367 -341.018 -116.367 -473.343 237.368 -341.018 237.368 -229.593 GPRESSURE: 47356500 -661.259 -198.464 -88.7917 -139.15 -291.988 241.365 -368.266 14.751 -447.382 PRESSAVG: 47356500 39.4018 38.5154 -38.9221 38.5154 45.9525 23.0824 -38.9221 23.0824 -10.4476 GPRESSAVG: 47356500 38.7289 37.6769 -37.2528 37.787 46.3117 25.3971 -38.6614 23.6392 -11.866 TIMING: 47356500 CPU: 41433, 0.0084155/step Wall: 41433, 0.0084155/step, 6.17955 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47356500 1874.7134 10354.7602 6841.7956 83.1634 -67774.6496 -689.1130 0.0000 0.0000 21889.9513 -27419.3788 309.3857 -49309.3301 -27251.6193 309.5138 -473.2516 -466.8764 311139.5568 24.9689 24.3915 LDB: ============= START OF LOAD BALANCING ============== 41436.7 LDB: ============== END OF LOAD BALANCING =============== 41436.7 LDB: =============== DONE WITH MIGRATION ================ 41436.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41437 LDB: Largest compute 2882 load 0.046817 is 15.6% of average load 0.299247 LDB: Average compute 0.010257 is 3.4% of average load 0.299247 LDB: TIME 41437 LOAD: AVG 0.299247 MAX 0.318367 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 41437 LOAD: AVG 0.299247 MAX 0.318367 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 41437 LOAD: AVG 0.299247 MAX 0.315634 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 41437 LDB: =============== DONE WITH MIGRATION ================ 41437 Info: useSync: 1 useProxySync: 0 PRESSURE: 47357000 431.224 492.497 -164.78 492.497 9.78456 -91.8978 -164.78 -91.8978 -136.244 GPRESSURE: 47357000 379.889 439.533 -379.562 377.208 104.505 56.0648 57.6513 -65.4766 -141.365 PRESSAVG: 47357000 -13.7698 -21.4194 -60.9381 -21.4194 49.9977 -13.2188 -60.9381 -13.2188 -29.1659 GPRESSAVG: 47357000 -14.5028 -20.8982 -63.0513 -21.2336 49.3142 -11.71 -61.2798 -11.5934 -27.5436 TIMING: 47357000 CPU: 41437.2, 0.00843807/step Wall: 41437.2, 0.00843807/step, 6.19495 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47357000 1921.5455 10438.6042 6824.1473 84.7015 -67663.6389 -654.2161 0.0000 0.0000 21750.0465 -27298.8099 307.4084 -49048.8564 -27131.1633 309.6910 101.5881 114.3432 309592.2232 2.3540 2.4226 PRESSURE: 47357500 -165.646 -98.8152 -108.321 -98.8152 -162.995 310.839 -108.321 310.839 548.312 GPRESSURE: 47357500 -135.03 -32.8446 71.9439 -103.952 -108.331 268.982 -173.849 396.664 493.375 PRESSAVG: 47357500 10.1666 -25.9815 -67.6731 -25.9815 30.3418 -24.1483 -67.6731 -24.1483 26.5953 GPRESSAVG: 47357500 10.5182 -26.5364 -64.0079 -26.8439 29.2578 -25.0873 -68.3009 -23.7527 27.0964 TIMING: 47357500 CPU: 41441.4, 0.00842303/step Wall: 41441.4, 0.00842303/step, 6.18274 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47357500 1877.7226 10410.3090 6923.7338 83.6397 -67887.9708 -642.0355 0.0000 0.0000 22008.8980 -27225.7033 311.0669 -49234.6012 -27049.3330 309.9781 73.2238 83.3380 310048.4574 22.3679 22.2908 PRESSURE: 47358000 -332.606 96.1092 442.419 96.1092 -145.527 208.812 442.419 208.812 215.832 GPRESSURE: 47358000 -456.542 376.837 331.168 80.931 -5.7895 91.0008 484.575 164.486 181.531 PRESSAVG: 47358000 -0.467412 -15.6743 -97.9558 -15.6743 43.9137 -15.6632 -97.9558 -15.6632 13.1602 GPRESSAVG: 47358000 -0.102919 -16.3182 -99.0572 -14.8384 45.7788 -16.0461 -96.5689 -16.2908 12.6716 TIMING: 47358000 CPU: 41445.6, 0.00838346/step Wall: 41445.6, 0.00838346/step, 6.15253 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47358000 1849.3049 10361.1949 6879.9854 88.1215 -67802.1388 -713.0787 0.0000 0.0000 22010.8032 -27325.8076 311.0938 -49336.6108 -27146.4646 309.2154 -87.4336 -93.6003 310883.5001 18.8688 19.4492 LDB: ============= START OF LOAD BALANCING ============== 41450.1 LDB: ============== END OF LOAD BALANCING =============== 41450.1 LDB: =============== DONE WITH MIGRATION ================ 41450.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41450.5 LDB: Largest compute 1106 load 0.042995 is 14.4% of average load 0.298963 LDB: Average compute 0.010226 is 3.4% of average load 0.298963 LDB: TIME 41450.5 LOAD: AVG 0.298963 MAX 0.320928 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 41450.5 LOAD: AVG 0.298963 MAX 0.320928 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 41450.5 LOAD: AVG 0.298963 MAX 0.315351 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 41450.5 LDB: =============== DONE WITH MIGRATION ================ 41450.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47358500 -265.309 31.4151 207.795 31.4151 -48.3789 174.786 207.795 174.786 14.7665 GPRESSURE: 47358500 -277.141 -76.3171 268.917 15.7155 -17.0454 309.616 43.8633 -2.87164 12.9833 PRESSAVG: 47358500 -11.5988 -10.657 -39.127 -10.657 12.5576 -100.17 -39.127 -100.17 -18.4596 GPRESSAVG: 47358500 -11.7966 -12.364 -38.7796 -11.7232 10.3905 -98.9322 -39.3367 -101.561 -15.586 TIMING: 47358500 CPU: 41449.8, 0.00842306/step Wall: 41449.8, 0.00842306/step, 6.18042 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47358500 1896.0566 10517.9903 6802.3082 83.4929 -67833.1503 -525.1775 0.0000 0.0000 21828.4177 -27230.0621 308.5160 -49058.4798 -27063.0202 310.5452 -99.6405 -93.7345 310284.0424 -5.8336 -5.6640 PRESSURE: 47359000 219.652 567.273 -209.407 567.273 -190.915 25.249 -209.407 25.249 -52.0891 GPRESSURE: 47359000 228.885 470.715 -272.218 508.141 -121.428 144.23 -280.724 14.2979 -50.0646 PRESSAVG: 47359000 -50.8716 31.7664 -66.5148 31.7664 22.4567 -2.57918 -66.5148 -2.57918 8.41184 GPRESSAVG: 47359000 -51.7355 32.6017 -66.3302 31.6601 22.5112 -1.43676 -66.9146 -1.98968 7.78728 TIMING: 47359000 CPU: 41454, 0.00837034/step Wall: 41454, 0.00837034/step, 6.14057 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47359000 1900.9106 10302.8597 6898.4613 90.0939 -67933.6320 -372.0108 0.0000 0.0000 21974.9240 -27138.3933 310.5867 -49113.3173 -26960.1658 310.5668 -7.7840 19.1309 310284.2631 -6.6677 -7.1457 PRESSURE: 47359500 428.482 29.6324 -370.622 29.6324 -565.486 -284.683 -370.622 -284.683 522.599 GPRESSURE: 47359500 428.39 -54.3268 -381.069 281.718 -440.288 -189.46 -486.387 -179.968 475.88 PRESSAVG: 47359500 -46.6328 -48.3578 -11.0929 -48.3578 88.1377 3.03686 -11.0929 3.03686 36.68 GPRESSAVG: 47359500 -46.5054 -50.4541 -10.8178 -46.7821 86.6799 2.4209 -11.1638 4.2431 37.5875 TIMING: 47359500 CPU: 41458.2, 0.00841615/step Wall: 41458.2, 0.00841615/step, 6.17301 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47359500 1896.5575 10322.0370 6876.9494 86.2173 -68133.1218 -374.7189 0.0000 0.0000 21909.6115 -27416.4680 309.6636 -49326.0795 -27249.9718 310.3758 128.5315 154.6610 310243.5344 26.0616 25.9207 LDB: ============= START OF LOAD BALANCING ============== 41463.6 LDB: ============== END OF LOAD BALANCING =============== 41463.6 LDB: =============== DONE WITH MIGRATION ================ 41463.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41463.9 LDB: Largest compute 1106 load 0.043663 is 14.6% of average load 0.299441 LDB: Average compute 0.010216 is 3.4% of average load 0.299441 LDB: TIME 41463.9 LOAD: AVG 0.299441 MAX 0.319939 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 41463.9 LOAD: AVG 0.299441 MAX 0.319939 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 41463.9 LOAD: AVG 0.299441 MAX 0.315843 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 41463.9 LDB: =============== DONE WITH MIGRATION ================ 41463.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47360000 WRITING COORDINATES TO RESTART FILE AT STEP 47360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47360000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47360000 -603.667 -154.613 85.287 -154.613 -348.039 283.547 85.287 283.547 -584.321 GPRESSURE: 47360000 -629.222 -211.221 100.248 -256.987 -374.175 333.845 130.514 265.802 -468.907 PRESSAVG: 47360000 -32.1304 -3.90709 -75.1038 -3.90709 33.7855 -66.7616 -75.1038 -66.7616 3.94351 GPRESSAVG: 47360000 -32.4369 -2.44278 -74.5005 -3.5218 35.2787 -68.6719 -77.0752 -66.1221 4.07862 TIMING: 47360000 CPU: 41462.5, 0.00847253/step Wall: 41462.5, 0.00847254/step, 6.21319 hours remaining, 3875.371094 MB of memory 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 1951.3826 10427.2858 6914.3606 68.2313 -67677.4860 -563.5773 0.0000 0.0000 21942.0541 -26937.7488 310.1221 -48879.8030 -26762.1991 310.8014 -512.0091 -490.7679 312466.3425 1.8662 2.3068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47360000 PRESSURE: 47360500 -247.715 618.754 28.3512 618.754 368.494 102.332 28.3512 102.332 91.0288 GPRESSURE: 47360500 -191.413 567.689 53.2833 481.875 342.229 -100.687 -241.262 13.3968 116.368 PRESSAVG: 47360500 -53.9854 15.0284 -33.099 15.0284 49.5038 -36.3056 -33.099 -36.3056 -13.3877 GPRESSAVG: 47360500 -55.8525 14.7616 -31.6983 15.4713 50.5017 -35.6245 -34.5039 -37.2979 -12.3057 TIMING: 47360500 CPU: 41466.7, 0.00842585/step Wall: 41466.7, 0.00842585/step, 6.17778 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47360500 1834.1939 10419.3998 6845.5330 76.5273 -67747.3892 -457.8215 0.0000 0.0000 22087.2434 -26942.3134 312.1742 -49029.5567 -26776.8518 311.9835 70.6027 89.0613 311916.9781 -5.9564 -5.8855 PRESSURE: 47361000 -23.747 117.77 98.6703 117.77 -31.258 -44.0228 98.6703 -44.0228 -369.797 GPRESSURE: 47361000 -115.579 99.4951 185.414 182.776 160.456 -63.4206 96.3002 66.123 -405.83 PRESSAVG: 47361000 -46.1803 51.9752 -21.3587 51.9752 74.992 -80.3293 -21.3587 -80.3293 -7.7384 GPRESSAVG: 47361000 -44.6708 51.8898 -22.6251 52.0501 73.9379 -79.1075 -20.3747 -81.9899 -6.62492 TIMING: 47361000 CPU: 41470.9, 0.00841393/step Wall: 41470.9, 0.00841393/step, 6.16788 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47361000 1885.7291 10494.4085 6838.9819 78.7927 -67463.2228 -686.9037 0.0000 0.0000 22075.4900 -26776.7244 312.0081 -48852.2144 -26602.9337 312.6379 -141.6005 -120.3176 311795.0073 7.0244 7.5474 PRESSURE: 47361500 81.2864 280.399 -4.23087 280.399 196.596 -353.729 -4.23087 -353.729 245.965 GPRESSURE: 47361500 115.543 210.046 -233.701 380.479 242.21 -361.452 -103.446 -196.186 176.885 PRESSAVG: 47361500 12.2396 106.976 -4.83666 106.976 -19.1012 3.11315 -4.83666 3.11315 17.9375 GPRESSAVG: 47361500 12.0288 107.345 -4.15476 103.87 -18.0134 1.82155 -10.0006 3.31598 18.436 TIMING: 47361500 CPU: 41475.1, 0.00848143/step Wall: 41475.1, 0.00848143/step, 6.21618 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47361500 1843.5935 10458.9639 6899.8931 80.8492 -67428.2714 -548.0619 0.0000 0.0000 22069.1035 -26623.9301 311.9178 -48693.0336 -26442.3552 313.1936 174.6157 178.2124 311443.1856 3.6920 4.1504 LDB: ============= START OF LOAD BALANCING ============== 41477.1 LDB: ============== END OF LOAD BALANCING =============== 41477.1 LDB: =============== DONE WITH MIGRATION ================ 41477.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41477.4 LDB: Largest compute 103 load 0.041873 is 14.0% of average load 0.298118 LDB: Average compute 0.010198 is 3.4% of average load 0.298118 LDB: TIME 41477.4 LOAD: AVG 0.298118 MAX 0.320047 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 41477.4 LOAD: AVG 0.298118 MAX 0.320047 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 41477.4 LOAD: AVG 0.298118 MAX 0.314287 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 41477.4 LDB: =============== DONE WITH MIGRATION ================ 41477.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47362000 626.868 170.583 -71.554 170.583 316.457 231.272 -71.554 231.272 143.866 GPRESSURE: 47362000 581.859 72.8213 -216.707 161.941 336.506 297.525 -132.061 159.858 256.583 PRESSAVG: 47362000 29.5957 57.9086 -24.4588 57.9086 39.4412 12.585 -24.4588 12.585 -22.3554 GPRESSAVG: 47362000 29.6533 58.3781 -26.0681 57.8323 40.9995 14.3592 -22.4522 14.7304 -23.0776 TIMING: 47362000 CPU: 41479.4, 0.00847723/step Wall: 41479.4, 0.00847723/step, 6.21192 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47362000 1896.7755 10221.2808 6902.9591 87.4767 -68004.3026 -354.9423 0.0000 0.0000 22044.0346 -27206.7183 311.5635 -49250.7529 -27033.2415 310.5127 362.3969 391.6492 311128.3321 15.5605 15.8584 PRESSURE: 47362500 171.247 8.98855 372.19 8.98855 616.276 306.811 372.19 306.811 320.424 GPRESSURE: 47362500 249.377 125.638 383.624 73.7854 373.373 74.5414 167.529 364.34 550.816 PRESSAVG: 47362500 -32.9609 5.22388 -16.7777 5.22388 32.7957 -5.87136 -16.7777 -5.87136 4.9466 GPRESSAVG: 47362500 -32.1591 4.92801 -14.9402 6.93421 32.6461 -5.25324 -17.7051 -6.55895 4.32527 TIMING: 47362500 CPU: 41483.6, 0.00839718/step Wall: 41483.6, 0.00839717/step, 6.1521 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47362500 1853.0248 10220.5750 6834.3357 70.3065 -67757.4268 -439.6784 0.0000 0.0000 22168.4265 -27050.4367 313.3216 -49218.8632 -26872.1061 311.1827 369.3156 391.1885 312174.2993 1.5938 1.6041 PRESSURE: 47363000 154.997 -160.425 -166.246 -160.425 365.753 -255.208 -166.246 -255.208 274.469 GPRESSURE: 47363000 252.583 75.5259 -142.808 -437.134 305.168 -145.626 -102.989 -220.19 353.746 PRESSAVG: 47363000 3.75856 -46.6124 31.1444 -46.6124 -4.53627 43.22 31.1444 43.22 9.83505 GPRESSAVG: 47363000 3.64477 -47.0556 29.9539 -47.0899 -5.60978 45.1594 31.2087 41.018 10.9729 TIMING: 47363000 CPU: 41487.8, 0.00845344/step Wall: 41487.8, 0.00845345/step, 6.19215 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47363000 1931.4346 10279.8536 6895.2630 89.4712 -67739.1892 -457.1927 0.0000 0.0000 21937.2140 -27063.1455 310.0537 -49000.3595 -26891.6850 311.7457 265.0729 303.8322 310914.1055 3.0191 3.0026 LDB: ============= START OF LOAD BALANCING ============== 41490.6 LDB: ============== END OF LOAD BALANCING =============== 41490.6 LDB: =============== DONE WITH MIGRATION ================ 41490.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41490.9 LDB: Largest compute 89 load 0.044364 is 14.8% of average load 0.299381 LDB: Average compute 0.010208 is 3.4% of average load 0.299381 LDB: TIME 41490.9 LOAD: AVG 0.299381 MAX 0.326826 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 41490.9 LOAD: AVG 0.299381 MAX 0.326826 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 41490.9 LOAD: AVG 0.299381 MAX 0.315339 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 41491 LDB: =============== DONE WITH MIGRATION ================ 41491 Info: useSync: 1 useProxySync: 0 PRESSURE: 47363500 570.294 24.8882 45.1054 24.8882 -104.929 -372.382 45.1054 -372.382 -366.799 GPRESSURE: 47363500 569.379 76.0615 -94.984 145.796 21.8257 -238.359 -147.801 -395.862 -471.034 PRESSAVG: 47363500 8.93441 -14.8548 65.7327 -14.8548 32.4603 -15.9993 65.7327 -15.9993 -0.0376611 GPRESSAVG: 47363500 7.72044 -14.2783 67.6978 -14.3736 32.5586 -16.3525 64.9443 -14.6809 -0.657894 TIMING: 47363500 CPU: 41492, 0.00844185/step Wall: 41492, 0.00844185/step, 6.18248 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47363500 1907.9391 10338.1270 6835.9806 77.7040 -67668.2178 -568.8471 0.0000 0.0000 21684.2331 -27393.0812 306.4782 -49077.3142 -27227.6784 310.0583 32.8553 40.0569 311495.8437 13.7857 13.2071 PRESSURE: 47364000 464.292 167.004 -525.77 167.004 617.561 112.804 -525.77 112.804 -227.613 GPRESSURE: 47364000 508.371 103.126 -452.589 118.342 565.547 138.316 -530.352 -161.863 -154.327 PRESSAVG: 47364000 56.0592 46.8787 51.0792 46.8787 -70.9411 -24.6968 51.0792 -24.6968 10.7201 GPRESSAVG: 47364000 55.8039 45.0812 48.3981 45.8005 -73.0785 -25.8643 51.9094 -24.7652 9.42714 TIMING: 47364000 CPU: 41496.3, 0.00847274/step Wall: 41496.3, 0.00847274/step, 6.20393 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47364000 1878.3901 10350.2780 6781.1779 84.6999 -67863.4241 -541.1511 0.0000 0.0000 21894.4932 -27415.5361 309.4499 -49310.0294 -27252.7862 308.4026 284.7464 306.5306 310765.5926 -1.3873 -2.6158 PRESSURE: 47364500 437.043 -47.6303 -446.785 -47.6303 351.032 -311.801 -446.785 -311.801 559.054 GPRESSURE: 47364500 378.234 -31.828 -300.42 64.4579 449.669 -330.798 -463.657 -289.935 575.687 PRESSAVG: 47364500 38.0764 43.0989 70.5494 43.0989 -52.2415 -27.3434 70.5494 -27.3434 27.2281 GPRESSAVG: 47364500 37 42.2637 68.5072 42.057 -51.0276 -26.3916 70.7749 -27.997 27.4316 TIMING: 47364500 CPU: 41500.5, 0.00841959/step Wall: 41500.5, 0.00841958/step, 6.16384 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47364500 1830.7657 10319.3022 6801.0062 92.6070 -67664.0895 -443.9611 0.0000 0.0000 21686.8927 -27377.4768 306.5158 -49064.3694 -27213.1861 309.3670 449.0432 467.8632 312073.7674 4.3543 4.4680 LDB: ============= START OF LOAD BALANCING ============== 41504.1 LDB: ============== END OF LOAD BALANCING =============== 41504.1 LDB: =============== DONE WITH MIGRATION ================ 41504.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41504.5 LDB: Largest compute 89 load 0.045096 is 15.1% of average load 0.298242 LDB: Average compute 0.010217 is 3.4% of average load 0.298242 LDB: TIME 41504.5 LOAD: AVG 0.298242 MAX 0.320871 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 41504.5 LOAD: AVG 0.298242 MAX 0.320871 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 41504.5 LOAD: AVG 0.298242 MAX 0.314536 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 41504.5 LDB: =============== DONE WITH MIGRATION ================ 41504.5 Info: useSync: 1 useProxySync: 0 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 21.1326 -274.337 325.058 -274.337 -466.763 122.004 325.058 122.004 678.51 GPRESSURE: 47365000 0.521574 -280.272 202.142 -286.604 -305.931 -26.4572 412.62 121.771 602.826 PRESSAVG: 47365000 5.99662 -36.006 -2.33815 -36.006 -1.15732 -2.08761 -2.33815 -2.08761 17.3563 GPRESSAVG: 47365000 5.652 -35.0498 -1.07306 -37.6761 0.993991 -2.60316 -3.65775 -0.175036 16.9572 TIMING: 47365000 CPU: 41504.7, 0.00849788/step Wall: 41504.7, 0.00849788/step, 6.21998 hours remaining, 3875.371094 MB of memory 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 1823.4284 10316.5375 6795.0704 66.4794 -67776.8278 -390.9388 0.0000 0.0000 21887.1380 -27279.1129 309.3460 -49166.2509 -27111.8741 309.4860 77.6266 99.1388 312030.9361 7.3985 7.8677 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47365000 PRESSURE: 47365500 617.593 -116.484 -275.649 -116.484 -179.361 249.864 -275.649 249.864 -634.861 GPRESSURE: 47365500 540.92 -10.8211 -311.102 -91.2354 -215.414 265.692 -6.47787 324.471 -516.61 PRESSAVG: 47365500 27.5106 -51.0455 -24.8762 -51.0455 -73.9374 -8.01428 -24.8762 -8.01428 21.2213 GPRESSAVG: 47365500 28.3243 -51.0773 -24.5595 -49.798 -74.7878 -7.68409 -25.9292 -6.69491 21.6439 TIMING: 47365500 CPU: 41509, 0.00848673/step Wall: 41509, 0.00848673/step, 6.21063 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47365500 1962.6445 10248.9159 6797.6264 96.4045 -67543.4520 -674.5632 0.0000 0.0000 21732.5005 -27379.9233 307.1604 -49112.4238 -27214.1807 309.8497 -65.5432 -63.7015 310991.2976 -8.4018 -8.2732 PRESSURE: 47366000 395.86 189.301 -169.467 189.301 326.992 -30.4987 -169.467 -30.4987 707.946 GPRESSURE: 47366000 342.255 159.428 -160.859 -75.3602 345.841 -98.987 -289.816 97.2715 708.65 PRESSAVG: 47366000 -49.9631 14.7446 -27.2406 14.7446 -11.4915 37.5296 -27.2406 37.5296 -2.03144 GPRESSAVG: 47366000 -47.614 15.135 -28.3218 15.6129 -12.7759 37.6388 -26.9434 39.0291 -0.465996 TIMING: 47366000 CPU: 41513.2, 0.00853105/step Wall: 41513.2, 0.00853105/step, 6.24188 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47366000 1841.1638 10323.6488 6826.6948 80.5650 -67610.1524 -647.0792 0.0000 0.0000 21850.3840 -27334.7753 308.8265 -49185.1592 -27168.6857 309.4201 476.9325 465.5817 311158.3235 -21.1620 -20.2853 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 ============== 41518.1 LDB: Largest compute 1480 load 0.044555 is 14.9% of average load 0.298479 LDB: Average compute 0.010211 is 3.4% of average load 0.298479 LDB: TIME 41518.1 LOAD: AVG 0.298479 MAX 0.325798 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 41518.1 LOAD: AVG 0.298479 MAX 0.325798 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 41518.1 LOAD: AVG 0.298479 MAX 0.314315 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 41518.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41518.1 PRESSURE: 47366500 364.663 391.181 -63.741 391.181 498.738 -529.553 -63.741 -529.553 -529.321 GPRESSURE: 47366500 397.697 178.145 -18.1448 284.043 445.147 -435.027 -53.838 -504.648 -492.553 PRESSAVG: 47366500 20.6521 59.3035 -92.9888 59.3035 38.9784 6.24874 -92.9888 6.24874 9.27027 GPRESSAVG: 47366500 20.4565 56.9783 -92.0537 61.2121 40.7251 7.08316 -94.5094 5.34893 12.3159 TIMING: 47366500 CPU: 41517.5, 0.008507/step Wall: 41517.5, 0.008507/step, 6.22311 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47366500 1915.1111 10420.6231 6809.0694 86.6938 -67843.6267 -511.5802 0.0000 0.0000 22019.3836 -27104.3259 311.2151 -49123.7095 -26927.7031 310.0730 111.3601 116.7638 311813.1921 22.9669 24.4992 PRESSURE: 47367000 -242.454 -169.441 -209.752 -169.441 115.713 -84.0898 -209.752 -84.0898 -309.432 GPRESSURE: 47367000 -161.649 -182.627 -136.808 -111.514 -128.098 -180.919 -331.6 -206.002 -85.1513 PRESSAVG: 47367000 -85.5192 29.6708 -54.3552 29.6708 56.3696 -1.63276 -54.3552 -1.63276 32.4476 GPRESSAVG: 47367000 -83.5561 31.8958 -55.1179 29.4944 57.7134 -1.49214 -55.582 1.28942 32.6183 TIMING: 47367000 CPU: 41521.7, 0.00836153/step Wall: 41521.7, 0.00836153/step, 6.11553 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47367000 1813.6032 10372.2213 6843.6991 91.1579 -67680.4064 -515.8127 0.0000 0.0000 21645.4088 -27430.1288 305.9295 -49075.5376 -27262.1720 309.2737 -145.3909 -124.9662 311669.2635 1.0993 2.2585 PRESSURE: 47367500 290.294 235.332 44.4971 235.332 452.823 101.971 44.4971 101.971 -150.543 GPRESSURE: 47367500 336.769 74.4074 205.742 271.703 483.186 116.899 116.456 205.017 -140.438 PRESSAVG: 47367500 -16.4586 -19.8686 -21.0797 -19.8686 24.9506 20.2119 -21.0797 20.2119 6.1731 GPRESSAVG: 47367500 -17.6846 -19.7988 -19.3292 -17.6339 25.3042 20.485 -21.0389 19.3652 7.669 TIMING: 47367500 CPU: 41525.9, 0.00841995/step Wall: 41525.9, 0.00841995/step, 6.15709 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47367500 1906.2532 10444.7631 6791.0736 87.9299 -67723.3071 -579.2160 0.0000 0.0000 21816.1175 -27256.3858 308.3422 -49072.5033 -27103.4529 308.2918 197.5247 226.5057 311503.4882 4.8884 5.0962 LDB: ============= START OF LOAD BALANCING ============== 41531.2 LDB: ============== END OF LOAD BALANCING =============== 41531.2 LDB: =============== DONE WITH MIGRATION ================ 41531.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41531.6 LDB: Largest compute 1414 load 0.044585 is 14.9% of average load 0.299257 LDB: Average compute 0.010197 is 3.4% of average load 0.299257 LDB: TIME 41531.6 LOAD: AVG 0.299257 MAX 0.329234 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 41531.6 LOAD: AVG 0.299257 MAX 0.329234 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 41531.6 LOAD: AVG 0.299257 MAX 0.314811 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 41531.6 LDB: =============== DONE WITH MIGRATION ================ 41531.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47368000 222.945 -174.239 -215.84 -174.239 -40.6456 360.975 -215.84 360.975 686.575 GPRESSURE: 47368000 69.4255 -82.0799 -221.972 -99.2229 24.0504 391.32 -132.211 94.0162 752.579 PRESSAVG: 47368000 -74.8777 67.272 -5.48681 67.272 23.6987 -23.2737 -5.48681 -23.2737 33.2056 GPRESSAVG: 47368000 -76.9842 68.3958 -5.22401 65.3091 23.4283 -23.9353 -4.3772 -22.6514 32.4918 TIMING: 47368000 CPU: 41530.1, 0.00849503/step Wall: 41530.1, 0.00849503/step, 6.21081 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47368000 1851.6844 10373.7505 6880.1379 82.6650 -67798.8794 -447.7620 0.0000 0.0000 22028.2595 -27030.1441 311.3405 -49058.4036 -26855.2610 310.2922 289.6247 282.0184 312340.3985 -5.9911 -7.0214 PRESSURE: 47368500 206.369 -125.444 14.8435 -125.444 -447.846 -101.874 14.8435 -101.874 -504.068 GPRESSURE: 47368500 286.708 -167.809 39.0205 104.271 -531.648 -28.6824 26.2737 -25.8308 -411.817 PRESSAVG: 47368500 -4.11846 70.9543 -12.7396 70.9543 -25.756 -20.9205 -12.7396 -20.9205 2.95714 GPRESSAVG: 47368500 -2.33976 69.6722 -12.736 69.94 -23.5785 -21.8168 -12.3917 -20.6018 3.51076 TIMING: 47368500 CPU: 41534.3, 0.00836707/step Wall: 41534.3, 0.00836707/step, 6.1161 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47368500 1932.3318 10441.6361 6868.2333 84.8182 -67796.8846 -506.7837 0.0000 0.0000 21935.1277 -27041.5212 310.0242 -48976.6489 -26874.9779 310.7673 -248.5150 -218.9192 312258.6116 -8.9724 -7.4692 PRESSURE: 47369000 864.793 151.049 106.336 151.049 3.30877 -296.915 106.336 -296.915 -30.8268 GPRESSURE: 47369000 773.218 183.976 150.528 -29.1328 94.3848 -280.642 -70.7779 -273.724 -45.6173 PRESSAVG: 47369000 -15.4754 38.8147 47.1515 38.8147 3.734 -11.9746 47.1515 -11.9746 12.5041 GPRESSAVG: 47369000 -15.6965 38.7819 47.5594 41.0765 2.26165 -12.0532 48.0975 -14.1354 14.6865 TIMING: 47369000 CPU: 41538.5, 0.00837443/step Wall: 41538.5, 0.00837443/step, 6.12031 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47369000 1905.7811 10415.7645 6845.0371 77.7024 -67799.5099 -448.2578 0.0000 0.0000 22071.8376 -26931.6450 311.9565 -49003.4826 -26753.1429 311.4811 279.0915 273.9952 312102.4000 0.2542 0.4172 PRESSURE: 47369500 -450.774 355.829 433.176 355.829 -382.955 95.3572 433.176 95.3572 216.725 GPRESSURE: 47369500 -366.852 339.777 353.842 297.381 -309.471 103.43 479.393 -39.4077 174.373 PRESSAVG: 47369500 11.7389 34.4086 0.739996 34.4086 -34.4318 -66.0571 0.739996 -66.0571 6.27656 GPRESSAVG: 47369500 11.4703 36.1353 1.13802 33.7563 -34.3305 -64.7602 -1.57638 -66.3439 4.40129 TIMING: 47369500 CPU: 41542.7, 0.0084089/step Wall: 41542.7, 0.0084089/step, 6.14433 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47369500 1846.9213 10224.2160 6843.3586 77.9336 -67667.4753 -535.7057 0.0000 0.0000 21859.7082 -27351.0435 308.9583 -49210.7517 -27179.9174 310.1911 -205.6678 -167.3164 313784.8016 -5.4721 -6.1530 LDB: ============= START OF LOAD BALANCING ============== 41544.7 LDB: ============== END OF LOAD BALANCING =============== 41544.7 LDB: =============== DONE WITH MIGRATION ================ 41544.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41545 LDB: Largest compute 128 load 0.044223 is 14.8% of average load 0.298651 LDB: Average compute 0.010165 is 3.4% of average load 0.298651 LDB: TIME 41545 LOAD: AVG 0.298651 MAX 0.320797 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 41545 LOAD: AVG 0.298651 MAX 0.320797 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 41545 LOAD: AVG 0.298651 MAX 0.314818 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 41545 LDB: =============== DONE WITH MIGRATION ================ 41545 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47370000 WRITING COORDINATES TO RESTART FILE AT STEP 47370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47370000 161.334 230.519 -294.173 230.519 31.7775 71.2907 -294.173 71.2907 -154.915 GPRESSURE: 47370000 113.154 443.333 -81.0193 108.068 30.9653 15.9247 -254.354 94.6873 -112.434 PRESSAVG: 47370000 8.20982 79.3353 5.91134 79.3353 2.07243 34.8433 5.91134 34.8433 7.89239 GPRESSAVG: 47370000 9.52245 76.2851 3.00854 78.4299 0.724966 33.846 6.76727 35.5363 5.02167 TIMING: 47370000 CPU: 41546.9, 0.00840941/step Wall: 41546.9, 0.00840941/step, 6.14354 hours remaining, 3875.371094 MB of memory 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 1836.2214 10517.3413 6792.6130 69.1350 -67886.9415 -467.9119 0.0000 0.0000 21912.0479 -27227.4947 309.6980 -49139.5426 -27054.8225 308.3548 12.7322 10.5617 312557.3612 6.0582 5.0897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47370000 PRESSURE: 47370500 -245.254 -157.751 -117.85 -157.751 -449.25 -97.3139 -117.85 -97.3139 -177.36 GPRESSURE: 47370500 -327.206 4.73463 25.7627 -223.904 -362.389 -103.635 26.522 11.0244 -192.435 PRESSAVG: 47370500 39.5539 -2.69008 20.8111 -2.69008 -36.103 14.9702 20.8111 14.9702 20.3598 GPRESSAVG: 47370500 40.4541 -1.77481 22.4829 -1.51445 -37.2733 13.1 18.5963 14.7159 20.4 TIMING: 47370500 CPU: 41551.1, 0.00832528/step Wall: 41551.1, 0.00832528/step, 6.08092 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47370500 1897.6366 10434.4292 6913.7601 93.0824 -67897.3336 -472.8528 0.0000 0.0000 22059.0386 -26972.2396 311.7756 -49031.2782 -26794.9992 310.0289 -290.6212 -294.0097 313275.1431 7.9369 7.8603 PRESSURE: 47371000 506.338 23.1941 38.3194 23.1941 -99.8237 -307.154 38.3194 -307.154 73.8015 GPRESSURE: 47371000 537.353 -117.093 158.724 -33.8247 -81.9984 -322.93 50.2862 -91.3236 57.3719 PRESSAVG: 47371000 1.87617 -3.62631 78.103 -3.62631 23.9647 -73.0887 78.103 -73.0887 17.2676 GPRESSAVG: 47371000 2.19606 -4.83303 79.2221 -5.65347 22.7285 -71.6176 78.5924 -74.5669 18.3207 TIMING: 47371000 CPU: 41555.2, 0.00838259/step Wall: 41555.2, 0.00838259/step, 6.12162 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47371000 1848.6628 10344.7736 6866.7949 76.5758 -67597.5900 -515.7104 0.0000 0.0000 22104.3283 -26872.1650 312.4157 -48976.4932 -26700.1422 312.0625 160.1053 170.9089 312355.6516 14.3695 14.4151 LDB: ============= START OF LOAD BALANCING ============== 41558.1 LDB: ============== END OF LOAD BALANCING =============== 41558.1 LDB: =============== DONE WITH MIGRATION ================ 41558.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41558.4 LDB: Largest compute 2970 load 0.043281 is 14.5% of average load 0.298275 LDB: Average compute 0.010197 is 3.4% of average load 0.298275 LDB: TIME 41558.4 LOAD: AVG 0.298275 MAX 0.319344 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 41558.4 LOAD: AVG 0.298275 MAX 0.319344 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 41558.4 LOAD: AVG 0.298275 MAX 0.314287 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 41558.4 LDB: =============== DONE WITH MIGRATION ================ 41558.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47371500 500.75 13.2362 262.106 13.2362 -22.0124 466.693 262.106 466.693 532.828 GPRESSURE: 47371500 508.804 -248.624 146.93 113.177 132.801 560.897 413.41 349.326 439.744 PRESSAVG: 47371500 22.5898 22.916 22.8628 22.916 32.3933 2.89223 22.8628 2.89223 -13.5028 GPRESSAVG: 47371500 22.6958 21.9654 24.4086 22.2738 31.7266 0.0269541 22.68 4.25008 -13.5833 TIMING: 47371500 CPU: 41559.5, 0.00845822/step Wall: 41559.5, 0.00845822/step, 6.17568 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47371500 1893.6173 10443.9878 6881.3287 86.0225 -67687.5410 -489.3111 0.0000 0.0000 22020.2107 -26851.6851 311.2268 -48871.8958 -26674.7839 311.9524 337.1887 360.4498 310924.3111 13.8268 13.6130 PRESSURE: 47372000 -408.768 55.2028 74.761 55.2028 -503.488 -1.16769 74.761 -1.16769 114.145 GPRESSURE: 47372000 -367.026 85.9881 -47.7222 172.313 -333.549 -104.802 152.627 61.1499 2.21887 PRESSAVG: 47372000 91.8323 55.9955 4.63811 55.9955 -42.3587 -2.99999 4.63811 -2.99999 -9.95105 GPRESSAVG: 47372000 92.4115 58.4573 2.3905 54.6675 -42.1012 -1.84454 5.97177 -3.39258 -8.23038 TIMING: 47372000 CPU: 41563.7, 0.0084689/step Wall: 41563.7, 0.0084689/step, 6.1823 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47372000 1892.6215 10427.3134 6833.2666 88.0820 -67933.7294 -532.5393 0.0000 0.0000 22077.3642 -27147.6210 312.0346 -49224.9852 -26972.0443 311.8603 -266.0370 -232.7854 310441.6584 13.1742 14.0267 PRESSURE: 47372500 -398.393 -283.335 15.5413 -283.335 176.358 234.063 15.5413 234.063 111.35 GPRESSURE: 47372500 -294.076 -206.936 -20.2091 -214.712 195.377 269.927 111.477 249.02 136.733 PRESSAVG: 47372500 -56.8816 6.27789 64.9716 6.27789 42.9231 51.9556 64.9716 51.9556 -13.1352 GPRESSAVG: 47372500 -57.6655 6.36117 64.0313 5.4405 43.0162 53.7532 64.3371 50.8992 -11.1138 TIMING: 47372500 CPU: 41568, 0.00850527/step Wall: 41568, 0.00850527/step, 6.20767 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47372500 1919.4850 10298.9681 6835.1037 86.0540 -67319.8790 -706.7697 0.0000 0.0000 22167.5877 -26719.4502 313.3098 -48887.0379 -26539.3679 311.4261 -36.8951 12.6777 312445.0142 -9.0312 -8.5877 LDB: ============= START OF LOAD BALANCING ============== 41571.6 LDB: ============== END OF LOAD BALANCING =============== 41571.6 LDB: =============== DONE WITH MIGRATION ================ 41571.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41572 LDB: Largest compute 1282 load 0.042270 is 14.1% of average load 0.299176 LDB: Average compute 0.010209 is 3.4% of average load 0.299176 LDB: TIME 41572 LOAD: AVG 0.299176 MAX 0.326138 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 41572 LOAD: AVG 0.299176 MAX 0.326138 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 41572 LOAD: AVG 0.299176 MAX 0.315621 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 41572 LDB: =============== DONE WITH MIGRATION ================ 41572 Info: useSync: 1 useProxySync: 0 PRESSURE: 47373000 257.252 -187.104 298.1 -187.104 70.8494 228.283 298.1 228.283 233.37 GPRESSURE: 47373000 367.75 -127.48 508.776 -207.132 69.772 175.577 217.643 -47.9145 233.045 PRESSAVG: 47373000 -30.2784 64.1902 28.8182 64.1902 1.31748 -27.9582 28.8182 -27.9582 -1.60744 GPRESSAVG: 47373000 -28.7919 62.5085 31.0445 62.3954 1.86658 -27.6078 28.2505 -26.836 -2.20514 TIMING: 47373000 CPU: 41572.2, 0.00844219/step Wall: 41572.2, 0.00844219/step, 6.16045 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47373000 1864.9830 10335.9690 6821.0917 86.5217 -67433.9196 -585.2933 0.0000 0.0000 22190.2603 -26720.3871 313.6302 -48910.6474 -26538.9517 312.2151 187.1573 223.5223 312519.9457 -10.1895 -9.7102 PRESSURE: 47373500 -39.2066 556.823 106.883 556.823 -181.673 -125.99 106.883 -125.99 -727.856 GPRESSURE: 47373500 -31.4005 571.77 -10.1333 463.179 -296.467 -258.944 -85.0183 46.1078 -580.083 PRESSAVG: 47373500 1.28709 30.832 3.5869 30.832 -21.0823 -44.7544 3.5869 -44.7544 -16.3748 GPRESSAVG: 47373500 1.70882 30.2997 4.05356 32.7203 -20.7114 -44.8255 3.2587 -45.4716 -17.3649 TIMING: 47373500 CPU: 41576.4, 0.00839592/step Wall: 41576.4, 0.00839592/step, 6.12552 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47373500 1877.1039 10517.5175 6844.1663 71.5697 -67771.4078 -606.1711 0.0000 0.0000 21948.7105 -27118.5110 310.2162 -49067.2215 -26947.0804 310.9268 -316.2453 -302.6499 312263.4043 -12.0567 -12.1225 PRESSURE: 47374000 0.334631 -267.367 -365.112 -267.367 220.961 199.697 -365.112 199.697 345.02 GPRESSURE: 47374000 20.3071 -180.073 -380.924 -422.921 188.013 109.551 -346.069 176.405 373.591 PRESSAVG: 47374000 -33.3659 55.1596 3.64407 55.1596 16.7114 -13.3599 3.64407 -13.3599 -30.1099 GPRESSAVG: 47374000 -33.4193 55.2259 4.5244 53.6945 16.6379 -13.5285 4.55125 -13.3236 -29.4696 TIMING: 47374000 CPU: 41580.6, 0.00843106/step Wall: 41580.6, 0.00843107/step, 6.14999 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47374000 1840.1111 10346.2703 6813.7503 83.4185 -67836.0141 -524.7783 0.0000 0.0000 21987.5393 -27289.7029 310.7650 -49277.2422 -27112.7202 309.9197 188.7718 193.9705 310871.1836 -15.5881 -15.4170 LDB: ============= START OF LOAD BALANCING ============== 41585.1 LDB: ============== END OF LOAD BALANCING =============== 41585.1 LDB: =============== DONE WITH MIGRATION ================ 41585.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41585.4 LDB: Largest compute 1414 load 0.044664 is 14.9% of average load 0.299020 LDB: Average compute 0.010221 is 3.4% of average load 0.299020 LDB: TIME 41585.4 LOAD: AVG 0.29902 MAX 0.321452 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.37 MB LDB: TIME 41585.4 LOAD: AVG 0.29902 MAX 0.321452 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: TIME 41585.4 LOAD: AVG 0.29902 MAX 0.314704 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.37 MB LDB: ============== END OF LOAD BALANCING =============== 41585.4 LDB: =============== DONE WITH MIGRATION ================ 41585.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47374500 -225.969 -22.9842 330.356 -22.9842 54.7703 -94.3215 330.356 -94.3215 -33.5639 GPRESSURE: 47374500 -90.6011 80.9272 309.804 -122.767 -117.794 -81.7825 271.468 -106.127 -20.0292 PRESSAVG: 47374500 -11.7342 16.5384 4.82156 16.5384 52.3676 1.5921 4.82156 1.5921 6.09822 GPRESSAVG: 47374500 -9.60192 14.1676 3.82151 17.4364 52.8288 0.310128 3.23983 1.61651 3.50301 TIMING: 47374500 CPU: 41584.8, 0.00845229/step Wall: 41584.8, 0.00845229/step, 6.1643 hours remaining, 3875.371094 MB of memory in use. ENERGY: 47374500 1879.1248 10207.0793 6847.9488 79.7366 -67637.6324 -600.8957 0.0000 0.0000 21762.4300 -27462.2085 307.5834 -49224.6385 -27293.2953 309.1126 -68.2543 -76.1413 311599.4701 15.5772 15.5766 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 0.826338 35.9427 -39.8144 35.9427 -719.522 -535.257 -39.8144 -535.257 210.056 GPRESSURE: 47375000 -49.0589 40.9689 -189.206 -8.39663 -605.557 -338.042 63.9253 -532.904 180.269 PRESSAVG: 47375000 -11.2671 -6.59387 62.2112 -6.59387 5.85353 31.4343 62.2112 31.4343 6.73638 GPRESSAVG: 47375000 -12.1877 -6.78268 64.0043 -8.2651 7.27651 31.3357 62.0042 29.5735 9.01227 TIMING: 47375000 CPU: 41589, 0.00840481/step Wall: 41589, 0.00840481/step, 6.1285 hours remaining, 3875.500000 MB of memory 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 1834.6682 10393.7119 6828.8029 84.0681 -67647.9551 -553.5320 0.0000 0.0000 21870.6717 -27189.5642 309.1132 -49060.2359 -27029.1919 309.6689 -169.5468 -158.1156 311992.6108 0.4409 1.3670 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47375000 PRESSURE: 47375500 39.4894 -232.823 370.561 -232.823 11.1982 137.97 370.561 137.97 7.51392 GPRESSURE: 47375500 85.8269 -289.95 235.218 -256.961 56.0592 150.581 306.352 148.605 -35.1056 PRESSAVG: 47375500 35.9998 39.7923 -28.2491 39.7923 15.5988 -8.33945 -28.2491 -8.33945 21.1856 GPRESSAVG: 47375500 37.9111 42.9093 -27.7224 37.2576 12.6471 -8.55812 -27.8873 -9.04913 21.5405 TIMING: 47375500 CPU: 41593.2, 0.00838721/step Wall: 41593.2, 0.00838721/step, 6.11451 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47375500 1898.5552 10366.7110 6841.0262 100.0569 -67502.4172 -736.3162 0.0000 0.0000 21707.6514 -27324.7328 306.8092 -49032.3842 -27155.7997 310.1572 19.4005 35.5935 312110.5479 24.2614 24.0329 LDB: ============= START OF LOAD BALANCING ============== 41598.6 LDB: ============== END OF LOAD BALANCING =============== 41598.6 LDB: =============== DONE WITH MIGRATION ================ 41598.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41598.9 LDB: Largest compute 1532 load 0.041429 is 13.8% of average load 0.299198 LDB: Average compute 0.010192 is 3.4% of average load 0.299198 LDB: TIME 41598.9 LOAD: AVG 0.299198 MAX 0.325129 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 41598.9 LOAD: AVG 0.299198 MAX 0.325129 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 41598.9 LOAD: AVG 0.299198 MAX 0.315019 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 41598.9 LDB: =============== DONE WITH MIGRATION ================ 41598.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47376000 -256.431 113.92 76.2529 113.92 323.749 -191.934 76.2529 -191.934 357.379 GPRESSURE: 47376000 -259.03 170.177 2.1325 142.02 372.41 -215.664 314.801 -22.3932 322.571 PRESSAVG: 47376000 32.489 -14.9324 -36.3916 -14.9324 25.0545 17.8718 -36.3916 17.8718 -11.4782 GPRESSAVG: 47376000 30.3848 -13.6126 -37.5777 -17.8172 26.3626 20.2284 -34.3921 15.8903 -12.3852 TIMING: 47376000 CPU: 41597.4, 0.00844559/step Wall: 41597.4, 0.00844559/step, 6.1559 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47376000 1875.3819 10418.6649 6821.9213 74.9454 -67984.0591 -564.4543 0.0000 0.0000 21937.8235 -27419.7765 310.0624 -49357.6000 -27244.1572 309.6847 141.5656 145.3172 312037.4454 15.3551 14.7874 PRESSURE: 47376500 -194.876 -219.129 214.234 -219.129 341.856 -39.893 214.234 -39.893 195.827 GPRESSURE: 47376500 -19.293 -549.169 393.751 -184.812 332.835 -78.0705 243.934 -211.359 125.216 PRESSAVG: 47376500 -9.60975 -1.11877 -4.81381 -1.11877 -23.062 21.7259 -4.81381 21.7259 -8.37615 GPRESSAVG: 47376500 -10.5126 -1.42023 -6.05272 -1.09341 -22.9187 21.9661 -5.08117 23.2841 -9.0813 TIMING: 47376500 CPU: 41601.6, 0.00839881/step Wall: 41601.6, 0.00839881/step, 6.12063 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47376500 1855.0490 10245.0253 6849.2792 81.9858 -67667.9035 -568.7431 0.0000 0.0000 21871.9561 -27333.3512 309.1314 -49205.3073 -27163.0642 308.5305 114.2689 146.2524 311139.3898 -13.6826 -14.1709 PRESSURE: 47377000 280.535 219.444 168.602 219.444 562.142 85.8746 168.602 85.8746 436.269 GPRESSURE: 47377000 225.746 322.982 166.077 272.719 594.993 -0.297038 181.681 173.543 471.157 PRESSAVG: 47377000 36.8932 13.6191 -30.4305 13.6191 -36.7749 -11.2042 -30.4305 -11.2042 -8.13002 GPRESSAVG: 47377000 38.4818 13.0314 -29.5951 15.0632 -37.6214 -12.1486 -32.6604 -11.562 -7.94424 TIMING: 47377000 CPU: 41605.8, 0.00839938/step Wall: 41605.8, 0.00839938/step, 6.11988 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47377000 1854.0103 10245.5198 6856.4989 97.3090 -67644.5552 -457.4447 0.0000 0.0000 21892.8875 -27155.7743 309.4272 -49048.6618 -26983.2665 309.3885 426.3154 430.6321 312395.6911 -2.6706 -2.3613 PRESSURE: 47377500 309.879 32.7004 237.447 32.7004 -375.786 -553.339 237.447 -553.339 -171.174 GPRESSURE: 47377500 60.1255 190.327 296.119 83.8823 -251.437 -415.585 -44.9529 -390.038 21.6044 PRESSAVG: 47377500 -33.8973 -31.5265 -7.03162 -31.5265 17.316 1.84445 -7.03162 1.84445 -24.5914 GPRESSAVG: 47377500 -36.0348 -33.2732 -5.88114 -30.9117 16.8061 2.47816 -7.53926 2.9149 -22.8639 TIMING: 47377500 CPU: 41610, 0.00838441/step Wall: 41610, 0.00838442/step, 6.10781 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47377500 1835.6206 10273.9461 6895.9121 76.5514 -67573.4832 -687.8179 0.0000 0.0000 22017.9339 -27161.3370 311.1946 -49179.2709 -26983.1186 309.0680 -79.0271 -56.5691 312133.5771 -13.7242 -14.0309 LDB: ============= START OF LOAD BALANCING ============== 41612 LDB: ============== END OF LOAD BALANCING =============== 41612 LDB: =============== DONE WITH MIGRATION ================ 41612 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41612.3 LDB: Largest compute 145 load 0.048638 is 16.3% of average load 0.299011 LDB: Average compute 0.010200 is 3.4% of average load 0.299011 LDB: TIME 41612.3 LOAD: AVG 0.299011 MAX 0.328717 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 41612.3 LOAD: AVG 0.299011 MAX 0.328717 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 41612.3 LOAD: AVG 0.299011 MAX 0.314539 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 41612.3 LDB: =============== DONE WITH MIGRATION ================ 41612.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47378000 397.697 104.62 187.87 104.62 -30.6395 -135.168 187.87 -135.168 -50.8401 GPRESSURE: 47378000 408.674 -59.4045 290.208 84.3176 62.3743 -299.825 184.691 -113.14 -127.659 PRESSAVG: 47378000 54.6011 -16.5959 -1.93877 -16.5959 5.23837 5.87449 -1.93877 5.87449 5.34307 GPRESSAVG: 47378000 55.1355 -16.2944 -3.92812 -17.26 3.64465 5.57081 -0.9901 7.11784 6.51854 TIMING: 47378000 CPU: 41614.2, 0.00840817/step Wall: 41614.2, 0.00840817/step, 6.12395 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47378000 1899.1184 10397.2527 6826.5219 82.6667 -67839.9817 -524.2138 0.0000 0.0000 21929.5317 -27229.1041 309.9452 -49158.6357 -27059.8462 310.2669 105.4058 114.4630 310651.3581 21.7275 21.7662 PRESSURE: 47378500 272.571 355.946 -252.516 355.946 292.745 -112.792 -252.516 -112.792 -194.856 GPRESSURE: 47378500 336.476 193.393 -181.507 274.338 260.511 -156.286 -220.941 -61.6135 -185.798 PRESSAVG: 47378500 -31.3393 4.92747 -0.275013 4.92747 11.6238 49.5644 -0.275013 49.5644 9.68966 GPRESSAVG: 47378500 -30.5556 3.80887 1.75403 6.94711 13.9073 48.5126 1.00411 48.3551 7.8031 TIMING: 47378500 CPU: 41618.4, 0.00838205/step Wall: 41618.4, 0.00838205/step, 6.10376 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47378500 1847.0053 10417.9260 6817.3582 76.8904 -67757.9839 -593.7058 0.0000 0.0000 21938.1075 -27254.4024 310.0664 -49192.5099 -27082.0993 309.5036 123.4871 137.0633 311293.4679 -3.3419 -2.9484 PRESSURE: 47379000 -472.083 11.9126 96.7693 11.9126 -132.323 110.448 96.7693 110.448 23.0502 GPRESSURE: 47379000 -244.241 24.1121 23.5309 46.7087 -1.29335 134.788 156.924 103.378 -231.555 PRESSAVG: 47379000 30.6232 -12.9457 -43.6031 -12.9457 -10.5153 1.24411 -43.6031 1.24411 40.808 GPRESSAVG: 47379000 32.7864 -13.2585 -42.8024 -15.5443 -9.40399 1.41629 -44.7572 3.55088 41.8959 TIMING: 47379000 CPU: 41622.6, 0.00837328/step Wall: 41622.6, 0.00837328/step, 6.09621 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47379000 1884.6138 10376.3387 6792.4560 81.1196 -67808.7254 -372.6461 0.0000 0.0000 22007.1563 -27039.6871 311.0423 -49046.8434 -26853.0892 310.7667 -193.7854 -159.0297 312022.8129 20.3053 21.7594 LDB: ============= START OF LOAD BALANCING ============== 41625.4 LDB: ============== END OF LOAD BALANCING =============== 41625.4 LDB: =============== DONE WITH MIGRATION ================ 41625.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41625.8 LDB: Largest compute 248 load 0.043166 is 14.4% of average load 0.299172 LDB: Average compute 0.010220 is 3.4% of average load 0.299172 LDB: TIME 41625.8 LOAD: AVG 0.299172 MAX 0.330029 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 41625.8 LOAD: AVG 0.299172 MAX 0.330029 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 41625.8 LOAD: AVG 0.299172 MAX 0.314934 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 41625.8 LDB: =============== DONE WITH MIGRATION ================ 41625.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47379500 696.404 -175.232 130.571 -175.232 741.622 294.887 130.571 294.887 486.972 GPRESSURE: 47379500 631.082 -45.2248 159.663 -300.521 758.307 259.389 88.8981 220.537 619.775 PRESSAVG: 47379500 36.8857 28.9773 -15.5569 28.9773 -53.4206 -56.3153 -15.5569 -56.3153 10.0351 GPRESSAVG: 47379500 36.3347 29.854 -17.377 30.8639 -52.5158 -56.0105 -14.4921 -58.1304 11.0592 TIMING: 47379500 CPU: 41626.8, 0.00844202/step Wall: 41626.8, 0.00844202/step, 6.14509 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47379500 1837.9669 10380.7084 6852.5037 82.9079 -68050.8328 -260.6212 0.0000 0.0000 22031.7304 -27125.6367 311.3896 -49157.3671 -26948.6381 311.1797 641.6660 669.7212 312077.6918 -2.1666 -1.7073 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 -257.036 -338.455 -157.661 -338.455 -135.386 -74.62 -157.661 -74.62 13.109 GPRESSURE: 47380000 -229.676 -385.54 -99.0836 -195.621 -142.568 -155.855 -113.21 -75.2336 85.5248 PRESSAVG: 47380000 -6.40473 72.2437 24.1137 72.2437 50.4531 -5.73579 24.1137 -5.73579 11.4391 GPRESSAVG: 47380000 -7.12841 74.3286 23.4956 70.9559 51.1392 -6.8436 25.3241 -3.33588 11.1152 TIMING: 47380000 CPU: 41631, 0.00837405/step Wall: 41631, 0.00837405/step, 6.09445 hours remaining, 3875.500000 MB of memory 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 1890.7114 10367.5825 6903.9795 78.2033 -67819.2935 -524.3536 0.0000 0.0000 22111.6307 -26991.5396 312.5189 -49103.1703 -26816.8311 311.2616 -126.4378 -95.5732 312547.8131 18.4958 18.3753 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47380000 PRESSURE: 47380500 360.196 -35.323 -155.397 -35.323 -26.4898 -274.594 -155.397 -274.594 -493.531 GPRESSURE: 47380500 328.336 -5.5289 -167.935 -76.834 98.6542 -150.31 -78.186 -148.502 -577.438 PRESSAVG: 47380500 62.4475 47.354 -28.1979 47.354 -28.075 10.4122 -28.1979 10.4122 12.0846 GPRESSAVG: 47380500 62.5255 48.3727 -27.2379 49.8181 -29.9055 11.8967 -29.1659 8.61845 10.1708 TIMING: 47380500 CPU: 41635.2, 0.00836286/step Wall: 41635.2, 0.00836286/step, 6.08514 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47380500 1845.9447 10407.1171 6836.8573 95.4392 -67678.8750 -519.7223 0.0000 0.0000 21954.3324 -27058.9066 310.2957 -49013.2390 -26884.9915 311.3642 -53.2749 -50.1492 310961.3675 15.4857 14.2636 LDB: ============= START OF LOAD BALANCING ============== 41638.9 LDB: ============== END OF LOAD BALANCING =============== 41638.9 LDB: =============== DONE WITH MIGRATION ================ 41638.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41639.2 LDB: Largest compute 2961 load 0.045530 is 15.2% of average load 0.299788 LDB: Average compute 0.010229 is 3.4% of average load 0.299788 LDB: TIME 41639.2 LOAD: AVG 0.299788 MAX 0.323873 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 41639.2 LOAD: AVG 0.299788 MAX 0.323873 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 41639.2 LOAD: AVG 0.299788 MAX 0.316189 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 41639.2 LDB: =============== DONE WITH MIGRATION ================ 41639.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47381000 -293.819 -288.432 -102.049 -288.432 -117.497 -327.9 -102.049 -327.9 -528.093 GPRESSURE: 47381000 -408.189 -235.54 -14.9076 -182.147 -28.7088 -343.109 -27.7638 -240.493 -480.243 PRESSAVG: 47381000 10.9544 4.42958 24.6095 4.42958 -11.1262 24.6542 24.6095 24.6542 -13.0451 GPRESSAVG: 47381000 9.61632 4.49876 24.0927 6.1898 -12.4871 23.3078 24.6792 24.086 -14.6426 TIMING: 47381000 CPU: 41639.4, 0.00842518/step Wall: 41639.4, 0.00842518/step, 6.12932 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47381000 1893.3450 10285.3508 6816.1803 77.1556 -67680.6033 -522.3038 0.0000 0.0000 22059.9579 -27070.9175 311.7886 -49130.8754 -26892.1069 311.1334 -313.1364 -305.7138 312645.6243 -4.4056 -5.8378 PRESSURE: 47381500 -48.2992 111.818 -44.2504 111.818 -469.685 -336.731 -44.2504 -336.731 -469.702 GPRESSURE: 47381500 94.4687 148.846 -46.7271 84.8475 -526.721 -173.674 -217.035 -180.902 -463.494 PRESSAVG: 47381500 0.967665 27.8556 26.7222 27.8556 12.1967 -51.7533 26.7222 -51.7533 22.4521 GPRESSAVG: 47381500 2.41063 26.9997 26.139 27.1281 11.1384 -49.9604 27.32 -53.8173 23.4108 TIMING: 47381500 CPU: 41643.6, 0.00839332/step Wall: 41643.6, 0.00839332/step, 6.10497 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47381500 1886.4833 10429.9733 6819.6594 90.0792 -67697.5314 -464.7316 0.0000 0.0000 22303.7053 -26632.3626 315.2336 -48936.0680 -26451.8186 311.4783 -329.2286 -298.5820 311141.0277 11.8721 12.3200 PRESSURE: 47382000 237.061 -10.6533 167.609 -10.6533 -242.169 -613.027 167.609 -613.027 516.883 GPRESSURE: 47382000 388.881 99.3838 150.617 64.7143 -273.681 -524.739 -6.02276 -581.883 397.94 PRESSAVG: 47382000 12.4846 -31.8082 26.8382 -31.8082 20.3986 -54.4733 26.8382 -54.4733 -6.35183 GPRESSAVG: 47382000 11.7841 -31.5722 26.6881 -31.8646 20.8211 -55.5629 26.0966 -53.3391 -7.17571 TIMING: 47382000 CPU: 41647.8, 0.00838536/step Wall: 41647.8, 0.00838536/step, 6.09802 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47382000 1892.9146 10422.2714 6815.5380 70.7593 -67582.5036 -535.9188 0.0000 0.0000 22037.5596 -26879.3795 311.4720 -48916.9391 -26699.2716 311.7636 170.5915 171.0466 312243.4735 8.8438 8.4765 LDB: ============= START OF LOAD BALANCING ============== 41652.3 LDB: ============== END OF LOAD BALANCING =============== 41652.3 LDB: =============== DONE WITH MIGRATION ================ 41652.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41652.6 LDB: Largest compute 145 load 0.047278 is 15.8% of average load 0.298545 LDB: Average compute 0.010203 is 3.4% of average load 0.298545 LDB: TIME 41652.6 LOAD: AVG 0.298545 MAX 0.323691 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 41652.6 LOAD: AVG 0.298545 MAX 0.323691 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 41652.6 LOAD: AVG 0.298545 MAX 0.314596 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 41652.6 LDB: =============== DONE WITH MIGRATION ================ 41652.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47382500 924.386 -17.2945 186.328 -17.2945 476.798 -139.43 186.328 -139.43 193.704 GPRESSURE: 47382500 781.904 -359.941 232.858 182.703 563.844 -196.522 147.674 -57.714 246.435 PRESSAVG: 47382500 12.3594 -79.8003 -11.6809 -79.8003 -22.5426 17.257 -11.6809 17.257 -9.91456 GPRESSAVG: 47382500 9.74777 -81.1271 -9.79232 -77.9359 -22.7585 19.0693 -11.7382 16.9605 -9.28874 TIMING: 47382500 CPU: 41652, 0.0084003/step Wall: 41652, 0.0084003/step, 6.10772 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47382500 1960.0847 10338.4450 6811.8986 96.4707 -67951.4235 -482.3335 0.0000 0.0000 22085.3693 -27141.4888 312.1477 -49226.8580 -26976.3264 311.4009 531.6297 530.7277 312362.2952 -6.6992 -7.4331 PRESSURE: 47383000 -399.899 323.185 82.4771 323.185 -667.427 127.965 82.4771 127.965 -503.976 GPRESSURE: 47383000 -457.292 360.916 18.1501 276.053 -538.172 187.677 101.306 18.7322 -531.659 PRESSAVG: 47383000 4.19736 19.3638 -31.4668 19.3638 7.8943 -19.7954 -31.4668 -19.7954 3.06834 GPRESSAVG: 47383000 4.31867 19.1722 -31.9447 17.3859 7.06323 -20.9813 -29.432 -21.6283 4.21091 TIMING: 47383000 CPU: 41656.2, 0.00833313/step Wall: 41656.2, 0.00833313/step, 6.05772 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47383000 1836.1328 10326.2165 6835.0482 73.4863 -67872.1224 -405.0590 0.0000 0.0000 21928.8663 -27277.4312 309.9358 -49206.2975 -27101.3136 309.9328 -523.7673 -509.0411 312097.3756 5.0533 5.1976 PRESSURE: 47383500 -133.15 -280.673 -242.478 -280.673 694.167 -322.245 -242.478 -322.245 676.154 GPRESSURE: 47383500 23.9657 -65.5716 -332.797 -90.796 495.213 -451.59 -215.071 -494.203 806.322 PRESSAVG: 47383500 -10.804 38.1811 -14.6791 38.1811 -5.37368 -12.2455 -14.6791 -12.2455 -26.3045 GPRESSAVG: 47383500 -9.35643 40.6377 -16.0806 39.7198 -4.76263 -11.5961 -13.157 -11.7588 -26.7623 TIMING: 47383500 CPU: 41660.4, 0.00838552/step Wall: 41660.4, 0.00838552/step, 6.09465 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47383500 1777.8202 10431.4734 6897.3990 90.6917 -67972.9928 -425.9612 0.0000 0.0000 21844.9943 -27356.5754 308.7503 -49201.5697 -27187.8463 310.3773 412.3905 441.8336 310961.0218 -14.1607 -13.6271 LDB: ============= START OF LOAD BALANCING ============== 41665.7 LDB: ============== END OF LOAD BALANCING =============== 41665.7 LDB: =============== DONE WITH MIGRATION ================ 41665.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41666.1 LDB: Largest compute 1480 load 0.043249 is 14.4% of average load 0.299499 LDB: Average compute 0.010199 is 3.4% of average load 0.299499 LDB: TIME 41666.1 LOAD: AVG 0.299499 MAX 0.324931 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 41666.1 LOAD: AVG 0.299499 MAX 0.324931 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 41666.1 LOAD: AVG 0.299499 MAX 0.315701 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 41666.1 LDB: =============== DONE WITH MIGRATION ================ 41666.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47384000 -219.572 372.544 107.961 372.544 -308.494 -256.849 107.961 -256.849 -398.33 GPRESSURE: 47384000 -212.945 461.386 106.841 175.339 -372.353 -267.819 232.243 -302.157 -199.55 PRESSAVG: 47384000 35.6643 3.2658 -67.8421 3.2658 -72.2504 -52.5478 -67.8421 -52.5478 3.36115 GPRESSAVG: 47384000 32.9103 0.413743 -66.42 1.16709 -73.4782 -53.4033 -67.3196 -54.8819 3.92208 TIMING: 47384000 CPU: 41664.6, 0.00847549/step Wall: 41664.6, 0.00847548/step, 6.15885 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47384000 1856.8625 10275.6023 6876.3867 96.5874 -67495.0475 -784.0171 0.0000 0.0000 21902.6447 -27270.9809 309.5651 -49173.6257 -27095.0343 310.4170 -308.7987 -261.6160 312535.7601 -11.0750 -12.2153 PRESSURE: 47384500 232.68 42.6425 -33.6735 42.6425 109.624 -113.773 -33.6735 -113.773 254.338 GPRESSURE: 47384500 246.242 70.159 -26.1172 90.5769 68.8665 -28.9302 203.226 7.11769 234.827 PRESSAVG: 47384500 59.2079 12.6449 -31.6051 12.6449 -10.1083 -12.813 -31.6051 -12.813 0.724315 GPRESSAVG: 47384500 61.1367 12.1918 -31.9669 13.1779 -11.2866 -12.5008 -31.1201 -13.0543 0.222535 TIMING: 47384500 CPU: 41668.8, 0.00836285/step Wall: 41668.8, 0.00836286/step, 6.07585 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47384500 1828.7865 10259.9326 6801.6642 71.8123 -67964.0338 -283.1974 0.0000 0.0000 21890.5432 -27394.4925 309.3941 -49285.0356 -27224.2671 309.7198 198.8808 183.3116 311839.4858 16.6080 16.6909 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 -122.978 -190.276 -25.5431 -190.276 -357.17 5.07556 -25.5431 5.07556 574.289 GPRESSURE: 47385000 -244.476 -226.826 -306.785 -182.527 -226.336 28.5645 -55.641 24.9278 633.128 PRESSAVG: 47385000 18.8134 -11.214 24.7615 -11.214 -45.5105 8.90938 24.7615 8.90938 5.67094 GPRESSAVG: 47385000 17.08 -9.2928 25.6655 -10.4992 -47.0073 9.69609 23.3387 8.34458 5.49517 TIMING: 47385000 CPU: 41673, 0.00848895/step Wall: 41673, 0.00848895/step, 6.16628 hours remaining, 3875.500000 MB of memory 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 1900.2503 10351.5834 6859.5779 75.1549 -67655.8900 -596.5290 0.0000 0.0000 21894.1479 -27171.7046 309.4451 -49065.8525 -26999.5534 307.9372 31.3800 54.1050 312594.0909 -7.0087 -8.1441 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47385000 PRESSURE: 47385500 325.699 127.914 -299.312 127.914 -187.991 54.9915 -299.312 54.9915 -187.051 GPRESSURE: 47385500 170.515 166.841 -342.65 83.2522 11.0568 86.9773 -197.53 82.0555 -128.305 PRESSAVG: 47385500 -1.67196 53.3649 7.86655 53.3649 -2.38516 28.4216 7.86655 28.4216 37.3791 GPRESSAVG: 47385500 -3.70279 51.7214 8.23567 51.4601 -1.12062 27.8026 8.10113 28.5224 39.312 TIMING: 47385500 CPU: 41677.3, 0.00846328/step Wall: 41677.3, 0.00846328/step, 6.14646 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47385500 1833.9957 10439.2784 6899.3145 81.5199 -67753.3114 -430.8601 0.0000 0.0000 21967.6646 -26962.3985 310.4841 -48930.0630 -26792.7321 310.3068 -16.4476 17.7558 312735.5392 11.1073 11.4962 LDB: ============= START OF LOAD BALANCING ============== 41679.2 LDB: ============== END OF LOAD BALANCING =============== 41679.2 LDB: =============== DONE WITH MIGRATION ================ 41679.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41679.6 LDB: Largest compute 1282 load 0.043621 is 14.6% of average load 0.298947 LDB: Average compute 0.010195 is 3.4% of average load 0.298947 LDB: TIME 41679.6 LOAD: AVG 0.298947 MAX 0.327866 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 41679.6 LOAD: AVG 0.298947 MAX 0.327866 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 41679.6 LOAD: AVG 0.298947 MAX 0.315389 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 41679.6 LDB: =============== DONE WITH MIGRATION ================ 41679.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47386000 -178.136 -148.51 -82.466 -148.51 -381.601 150.405 -82.466 150.405 81.2791 GPRESSURE: 47386000 -144.737 -166.699 -47.1911 -151.033 -270.252 54.3437 -95.6095 90.4007 -29.3227 PRESSAVG: 47386000 23.4408 -38.0079 -11.2582 -38.0079 -25.846 -59.9198 -11.2582 -59.9198 32.726 GPRESSAVG: 47386000 24.8928 -38.019 -12.5964 -37.466 -23.332 -60.1415 -10.2149 -59.9753 30.2107 TIMING: 47386000 CPU: 41681.5, 0.00851725/step Wall: 41681.5, 0.00851725/step, 6.18447 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47386000 1937.0649 10403.9656 6834.7207 73.9024 -67724.6027 -494.9254 0.0000 0.0000 21971.5308 -26998.3437 310.5388 -48969.8745 -26819.0627 310.8671 -159.4857 -148.1037 313110.1109 10.1069 10.5905 PRESSURE: 47386500 204.868 100.632 -176.723 100.632 -302.712 206.737 -176.723 206.737 -330.965 GPRESSURE: 47386500 188.816 159.625 -185.4 139.181 -211.612 153.021 -133.479 94.8865 -391.568 PRESSAVG: 47386500 34.6041 60.5402 -39.7379 60.5402 -17.6897 -26.2544 -39.7379 -26.2544 6.50001 GPRESSAVG: 47386500 34.8233 57.7002 -40.3506 60.1475 -18.9167 -23.4585 -40.5516 -25.1716 6.28219 TIMING: 47386500 CPU: 41685.7, 0.00837542/step Wall: 41685.7, 0.00837542/step, 6.08033 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47386500 1894.1506 10345.2758 6899.8924 90.5229 -67709.3989 -517.3032 0.0000 0.0000 21985.4197 -27011.4408 310.7351 -48996.8605 -26843.9514 310.4437 -142.9360 -138.1214 311966.4140 7.8048 7.3963 PRESSURE: 47387000 -1013.44 159.378 -186.799 159.378 -185.888 34.3084 -186.799 34.3084 -25.8388 GPRESSURE: 47387000 -807.661 118.823 -226.059 71.8659 -288.986 -0.405106 -69.0604 64.4222 2.00213 PRESSAVG: 47387000 24.9231 34.2208 19.2967 34.2208 -14.6304 49.699 19.2967 49.699 -14.3441 GPRESSAVG: 47387000 23.0265 34.8765 16.9502 31.4773 -17.3614 50.78 21.1445 49.6532 -14.8618 TIMING: 47387000 CPU: 41689.9, 0.00842137/step Wall: 41689.9, 0.00842137/step, 6.11251 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47387000 1839.9621 10370.9904 6822.6734 80.8175 -67536.0751 -605.2470 0.0000 0.0000 21787.5146 -27239.3642 307.9379 -49026.8788 -27068.1615 309.8031 -408.3902 -364.8817 313017.1802 -1.3505 -3.0656 LDB: ============= START OF LOAD BALANCING ============== 41692.7 LDB: ============== END OF LOAD BALANCING =============== 41692.7 LDB: =============== DONE WITH MIGRATION ================ 41692.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41693.1 LDB: Largest compute 145 load 0.043324 is 14.5% of average load 0.299435 LDB: Average compute 0.010196 is 3.4% of average load 0.299435 LDB: TIME 41693.1 LOAD: AVG 0.299435 MAX 0.322943 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 41693.1 LOAD: AVG 0.299435 MAX 0.322943 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 41693.1 LOAD: AVG 0.299435 MAX 0.315379 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 41693.1 LDB: =============== DONE WITH MIGRATION ================ 41693.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47387500 197.29 -37.8639 418.125 -37.8639 -129.825 -570.734 418.125 -570.734 17.4632 GPRESSURE: 47387500 250.858 46.5628 317.859 278.191 -66.3514 -330.436 355.366 -541.126 54.1906 PRESSAVG: 47387500 41.6331 31.5226 -28.3421 31.5226 -53.7111 -46.4339 -28.3421 -46.4339 5.89885 GPRESSAVG: 47387500 42.3962 33.9153 -27.516 31.3109 -54.5124 -44.8105 -29.5215 -47.0225 5.85987 TIMING: 47387500 CPU: 41694.1, 0.00842871/step Wall: 41694.1, 0.00842871/step, 6.11667 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47387500 1842.6674 10457.1960 6842.2009 82.2464 -67756.6477 -335.4370 0.0000 0.0000 21730.4912 -27137.2827 307.1320 -48867.7740 -26972.0027 309.8022 28.3094 79.5657 312559.8981 -2.0597 -2.0854 PRESSURE: 47388000 -277.394 141.296 -25.8523 141.296 -126.879 -129.042 -25.8523 -129.042 70.6487 GPRESSURE: 47388000 -179.957 89.7681 -120.565 26.2776 -104.29 -100.113 49.9197 -143.178 50.3012 PRESSAVG: 47388000 41.5911 21.8699 30.1892 21.8699 -43.0205 -33.9134 30.1892 -33.9134 10.0815 GPRESSAVG: 47388000 40.3975 20.3166 30.8487 22.9734 -44.5679 -34.4484 29.5977 -33.5253 8.62132 TIMING: 47388000 CPU: 41698.3, 0.00839075/step Wall: 41698.3, 0.00839075/step, 6.08796 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47388000 1859.0471 10319.3615 6857.9221 86.9346 -67506.9405 -865.8168 0.0000 0.0000 21897.4985 -27351.9934 309.4924 -49249.4919 -27182.7438 309.3989 -111.2083 -77.9819 311892.8904 2.8840 1.4836 PRESSURE: 47388500 65.6401 -100.42 220.143 -100.42 -99.7681 38.4566 220.143 38.4566 -453.566 GPRESSURE: 47388500 -24.7047 -190.936 208.12 -8.48687 126.166 -51.6768 250.692 157.377 -539.578 PRESSAVG: 47388500 -18.4848 88.2321 -20.461 88.2321 57.1182 -54.4761 -20.461 -54.4761 -39.0744 GPRESSAVG: 47388500 -19.2006 85.7847 -22.0577 87.0718 56.8988 -52.5387 -21.1963 -55.5902 -39.4306 TIMING: 47388500 CPU: 41702.5, 0.0084201/step Wall: 41702.5, 0.0084201/step, 6.10808 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47388500 1869.0981 10338.4480 6869.2955 86.9896 -67456.0277 -742.8778 0.0000 0.0000 21613.7865 -27421.2878 305.4825 -49035.0743 -27247.1561 308.4873 -162.5646 -146.0390 312233.5062 -0.1470 -0.5775 LDB: ============= START OF LOAD BALANCING ============== 41706.2 LDB: ============== END OF LOAD BALANCING =============== 41706.2 LDB: =============== DONE WITH MIGRATION ================ 41706.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41706.5 LDB: Largest compute 98 load 0.044147 is 14.7% of average load 0.299769 LDB: Average compute 0.010208 is 3.4% of average load 0.299769 LDB: TIME 41706.5 LOAD: AVG 0.299769 MAX 0.320117 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 41706.5 LOAD: AVG 0.299769 MAX 0.320117 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 41706.5 LOAD: AVG 0.299769 MAX 0.316215 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 41706.5 LDB: =============== DONE WITH MIGRATION ================ 41706.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47389000 -423.403 205.166 -91.5016 205.166 80.0168 -25.7456 -91.5016 -25.7456 219.314 GPRESSURE: 47389000 -405.312 100.89 4.94891 147.231 203.192 139.609 11.0444 -117.926 258.271 PRESSAVG: 47389000 -33.2706 26.0819 -4.82006 26.0819 48.9211 25.0885 -4.82006 25.0885 56.788 GPRESSAVG: 47389000 -32.0144 24.8276 -6.80336 26.0336 49.4401 25.1417 -3.15712 24.4222 56.184 TIMING: 47389000 CPU: 41706.7, 0.00840703/step Wall: 41706.7, 0.00840702/step, 6.09743 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47389000 1825.0467 10349.2660 6833.8759 83.8205 -67593.9418 -672.4571 0.0000 0.0000 21710.8678 -27463.5219 306.8546 -49174.3898 -27305.6766 308.7440 -41.3575 18.7168 310770.4756 24.1461 24.5366 PRESSURE: 47389500 -203.774 208.749 -154.888 208.749 86.2005 22.5378 -154.888 22.5378 17.9685 GPRESSURE: 47389500 -169.072 219.157 -197.442 143.394 159.176 -93.4203 67.5022 -49.1184 -56.2844 PRESSAVG: 47389500 -32.3509 49.1655 20.3983 49.1655 26.8582 3.69589 20.3983 3.69589 -5.51264 GPRESSAVG: 47389500 -34.0311 49.9201 21.8613 48.3307 26.5871 1.9927 21.6462 2.26907 -5.10401 TIMING: 47389500 CPU: 41710.9, 0.00839766/step Wall: 41710.9, 0.00839767/step, 6.08947 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47389500 1848.5692 10365.1682 6879.3303 82.5247 -67473.8472 -807.6527 0.0000 0.0000 21999.3313 -27106.5762 310.9317 -49105.9074 -26928.4224 309.7582 -33.2017 -22.0601 310226.0333 -3.6685 -4.1827 WRITING COORDINATES TO DCD FILE AT STEP 47390000 WRITING COORDINATES TO RESTART FILE AT STEP 47390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47390000 71.5115 -124.861 468.176 -124.861 -388.49 -90.5573 468.176 -90.5573 -389.551 GPRESSURE: 47390000 141.977 -311.855 420.564 -230.861 -316.946 -75.1156 254.045 -343.552 -484.08 PRESSAVG: 47390000 66.598 19.5505 1.20685 19.5505 -84.406 17.4822 1.20685 17.4822 8.89652 GPRESSAVG: 47390000 66.4392 18.6388 -1.35287 21.4081 -85.2025 19.7255 1.69999 19.6246 8.36568 TIMING: 47390000 CPU: 41715.1, 0.00836984/step Wall: 41715.1, 0.00836984/step, 6.06813 hours remaining, 3875.500000 MB of memory 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 1854.8157 10346.8200 6871.5500 87.3461 -67514.9050 -645.2874 0.0000 0.0000 22073.8073 -26925.8534 311.9843 -48999.6606 -26755.1361 310.9385 -235.5098 -219.6831 311683.6876 -2.9705 -3.4659 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47390000 LDB: ============= START OF LOAD BALANCING ============== 41719.6 LDB: ============== END OF LOAD BALANCING =============== 41719.6 LDB: =============== DONE WITH MIGRATION ================ 41719.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41719.9 LDB: Largest compute 1414 load 0.042780 is 14.3% of average load 0.298274 LDB: Average compute 0.010165 is 3.4% of average load 0.298274 LDB: TIME 41719.9 LOAD: AVG 0.298274 MAX 0.319824 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 41719.9 LOAD: AVG 0.298274 MAX 0.319824 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 41719.9 LOAD: AVG 0.298274 MAX 0.314588 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 41719.9 LDB: =============== DONE WITH MIGRATION ================ 41719.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47390500 -41.8883 8.979 34.1041 8.979 -312.433 -227.889 34.1041 -227.889 530.53 GPRESSURE: 47390500 42.2563 301.379 -27.9022 35.6111 -155.699 -313.183 8.45622 -59.9129 382.776 PRESSAVG: 47390500 64.4971 -13.9632 16.4966 -13.9632 -23.1599 -1.15644 16.4966 -1.15644 1.27152 GPRESSAVG: 47390500 64.7188 -13.5272 16.8751 -17.3464 -22.2933 -2.53272 17.4369 -1.29806 0.879314 TIMING: 47390500 CPU: 41719.3, 0.00837258/step Wall: 41719.3, 0.00837258/step, 6.06896 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47390500 1894.0849 10258.2166 6784.8906 66.5219 -67700.2026 -460.7195 0.0000 0.0000 22012.9928 -27144.2153 311.1248 -49157.2081 -26970.1299 311.0767 58.7361 89.7777 312609.4164 14.2029 14.4349 PRESSURE: 47391000 244.217 -213.806 96.7773 -213.806 -330.103 -216.103 96.7773 -216.103 195.436 GPRESSURE: 47391000 294.751 -281.367 -61.2355 -128.646 -208.219 -147.945 186.625 -191.391 164.278 PRESSAVG: 47391000 -16.0355 62.6699 11.9008 62.6699 21.8067 15.6835 11.9008 15.6835 -20.2058 GPRESSAVG: 47391000 -15.1957 60.7426 13.6418 63.0638 22.0499 18.4254 11.5379 15.6165 -19.9968 TIMING: 47391000 CPU: 41723.5, 0.00836501/step Wall: 41723.5, 0.00836501/step, 6.06231 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47391000 1785.9779 10418.5401 6831.4697 89.2637 -67429.7000 -718.3462 0.0000 0.0000 22191.8343 -26830.9606 313.6525 -49022.7949 -26660.4664 310.7044 36.5168 83.6033 312949.2518 -4.8115 -4.3809 PRESSURE: 47391500 -647.667 307.656 -181.375 307.656 -23.7837 16.9022 -181.375 16.9022 361.828 GPRESSURE: 47391500 -518.531 415.81 -176.922 314.375 50.1553 45.9501 -33.7482 145.608 271.758 PRESSAVG: 47391500 -21.6829 -25.2357 4.05776 -25.2357 35.6504 11.9322 4.05776 11.9322 38.2038 GPRESSAVG: 47391500 -20.0493 -23.557 2.76165 -25.2301 34.3861 11.4574 3.59308 9.84814 38.6233 TIMING: 47391500 CPU: 41727.7, 0.00839883/step Wall: 41727.7, 0.00839883/step, 6.08565 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47391500 1832.3052 10287.9099 6827.5192 87.8945 -67563.6461 -635.3259 0.0000 0.0000 21887.1970 -27276.1462 309.3468 -49163.3431 -27103.8876 311.5139 -103.2075 -65.5394 312476.3550 17.3904 17.6534 LDB: ============= START OF LOAD BALANCING ============== 41733 LDB: ============== END OF LOAD BALANCING =============== 41733 LDB: =============== DONE WITH MIGRATION ================ 41733 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41733.4 LDB: Largest compute 2961 load 0.042287 is 14.1% of average load 0.298969 LDB: Average compute 0.010199 is 3.4% of average load 0.298969 LDB: TIME 41733.4 LOAD: AVG 0.298969 MAX 0.326581 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 41733.4 LOAD: AVG 0.298969 MAX 0.326581 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 41733.4 LOAD: AVG 0.298969 MAX 0.314923 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 41733.4 LDB: =============== DONE WITH MIGRATION ================ 41733.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47392000 747.364 -183.542 -70.803 -183.542 469.616 14.6692 -70.803 14.6692 455.489 GPRESSURE: 47392000 676.632 -131.759 14.2176 53.4201 598.504 200.38 -33.6783 22.2758 476.646 PRESSAVG: 47392000 27.5178 -12.2895 -2.27736 -12.2895 7.99533 25.4429 -2.27736 25.4429 1.76952 GPRESSAVG: 47392000 27.0233 -12.2239 -1.17534 -12.703 6.73976 26.5035 -2.61108 24.5286 2.87791 TIMING: 47392000 CPU: 41731.9, 0.00847048/step Wall: 41731.9, 0.00847048/step, 6.13639 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47392000 1850.1198 10373.2509 6774.1393 91.3317 -67459.9117 -656.9804 0.0000 0.0000 22037.3435 -26990.7071 311.4689 -49028.0506 -26816.4744 310.9555 557.4898 583.9273 310545.0166 12.4275 12.2136 PRESSURE: 47392500 293.766 71.4113 -260.943 71.4113 269.505 65.5183 -260.943 65.5183 -141.9 GPRESSURE: 47392500 327.494 -60.3975 -288.958 115.498 270.6 27.3397 -88.4687 52.512 -166.259 PRESSAVG: 47392500 -29.8965 26.7572 64.4795 26.7572 13.018 -36.6026 64.4795 -36.6026 3.83551 GPRESSAVG: 47392500 -29.5167 28.0007 63.2398 25.9394 13.6792 -36.296 62.8471 -35.9675 4.91469 TIMING: 47392500 CPU: 41736.2, 0.00848726/step Wall: 41736.2, 0.00848726/step, 6.14737 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47392500 1863.2423 10408.9602 6825.8867 78.9346 -67562.3809 -567.1740 0.0000 0.0000 21810.7229 -27141.8082 308.2660 -48952.5311 -26973.1518 310.7306 140.4571 143.9446 311028.2279 -4.3477 -3.6409 PRESSURE: 47393000 -79.7275 -259.526 86.0057 -259.526 -88.345 135.221 86.0057 135.221 -542.603 GPRESSURE: 47393000 -137.396 -35.5791 -84.5022 -253.951 -42.6189 206.361 95.9502 125.275 -439.922 PRESSAVG: 47393000 3.71231 10.8853 29.5723 10.8853 15.5201 18.1304 29.5723 18.1304 9.41802 GPRESSAVG: 47393000 5.37159 9.71445 31.4173 10.257 15.5816 16.7938 29.9268 19.8506 9.01504 TIMING: 47393000 CPU: 41740.4, 0.00841679/step Wall: 41740.4, 0.00841679/step, 6.09516 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47393000 1915.8914 10274.2465 6837.2667 84.6389 -67573.4762 -714.2660 0.0000 0.0000 21937.9410 -27237.7577 310.0640 -49175.6987 -27071.4458 309.4329 -236.8917 -206.6458 311430.8020 9.5501 9.9894 PRESSURE: 47393500 384.588 -374.184 -417.97 -374.184 513.998 -164.75 -417.97 -164.75 -565.745 GPRESSURE: 47393500 265.229 -236.713 -365.512 -287.969 578.844 -119.739 -98.3236 -197.709 -429.44 PRESSAVG: 47393500 6.55828 6.66507 -26.1409 6.66507 -40.394 66.3291 -26.1409 66.3291 -16.405 GPRESSAVG: 47393500 6.54321 7.18932 -25.823 8.73921 -41.8565 66.7086 -23.3523 66.0797 -17.5771 TIMING: 47393500 CPU: 41744.6, 0.00839447/step Wall: 41744.6, 0.00839447/step, 6.07783 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47393500 1905.4530 10382.4484 6798.6957 77.0526 -67845.1187 -545.0438 0.0000 0.0000 21725.9819 -27500.5310 307.0682 -49226.5129 -27333.3230 308.9382 110.9471 138.2110 311285.1060 -16.7469 -17.6301 LDB: ============= START OF LOAD BALANCING ============== 41746.5 LDB: ============== END OF LOAD BALANCING =============== 41746.5 LDB: =============== DONE WITH MIGRATION ================ 41746.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41746.9 LDB: Largest compute 128 load 0.044446 is 14.9% of average load 0.299198 LDB: Average compute 0.010204 is 3.4% of average load 0.299198 LDB: TIME 41746.9 LOAD: AVG 0.299198 MAX 0.322167 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 41746.9 LOAD: AVG 0.299198 MAX 0.322167 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 41746.9 LOAD: AVG 0.299198 MAX 0.31561 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 41746.9 LDB: =============== DONE WITH MIGRATION ================ 41746.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47394000 168.62 -305.715 8.11587 -305.715 630.982 34.2931 8.11587 34.2931 48.9458 GPRESSURE: 47394000 129.624 -438.324 122.662 -245.968 590.28 -133.156 211.531 165.651 224.316 PRESSAVG: 47394000 16.1223 -4.84227 -0.697789 -4.84227 -21.3713 -13.2176 -0.697789 -13.2176 43.097 GPRESSAVG: 47394000 15.9386 -5.87307 0.0748937 -7.49066 -19.9388 -12.3741 -1.43459 -13.344 43.539 TIMING: 47394000 CPU: 41748.8, 0.00842409/step Wall: 41748.8, 0.00842409/step, 6.09811 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47394000 1891.8981 10293.5076 6884.7014 75.5725 -67627.4170 -540.4771 0.0000 0.0000 21877.5053 -27144.7093 309.2098 -49022.2146 -26977.3143 310.1828 282.8494 314.7402 311587.4192 12.6160 13.1796 PRESSURE: 47394500 -263.895 140.336 -18.3879 140.336 -221.713 5.1765 -18.3879 5.1765 83.0366 GPRESSURE: 47394500 -113.929 258.452 183.729 145.463 -343.235 -3.98064 162.675 156.843 144.23 PRESSAVG: 47394500 1.51257 -24.4863 40.4013 -24.4863 29.2458 -47.4474 40.4013 -47.4474 13.3058 GPRESSAVG: 47394500 0.18188 -21.23 37.8277 -25.4906 27.0559 -49.1804 39.706 -47.5198 13.2507 TIMING: 47394500 CPU: 41753.1, 0.00854781/step Wall: 41753.1, 0.00854781/step, 6.18648 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47394500 1842.9698 10226.9731 6781.0292 80.6027 -67620.8268 -615.1635 0.0000 0.0000 21855.1917 -27449.2239 308.8945 -49304.4156 -27269.9649 309.7877 -134.1904 -104.3111 311574.5872 14.6881 13.4962 PRESSURE: 47395000 200.391 -40.8859 228.057 -40.8859 -93.0148 50.4087 228.057 50.4087 -76.5755 GPRESSURE: 47395000 195.508 186.151 114.034 32.991 -86.1014 195.707 194.711 -88.3576 0.466179 PRESSAVG: 47395000 27.8578 64.2502 82.4804 64.2502 -19.576 -93.6118 82.4804 -93.6118 -20.2904 GPRESSAVG: 47395000 26.5252 62.1 78.7504 65.8352 -18.4572 -89.5272 81.8358 -95.4231 -20.0926 TIMING: 47395000 CPU: 41757.3, 0.00848972/step Wall: 41757.3, 0.00848972/step, 6.14326 hours remaining, 3875.500000 MB of memory 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 1884.7495 10370.9018 6823.5101 66.1642 -67976.8549 -350.5212 0.0000 0.0000 21837.2936 -27344.7569 308.6415 -49182.0505 -27172.3280 308.7943 10.2668 36.6244 311811.2567 -4.0029 -4.0082 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47395000 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 LDB: ============= START OF LOAD BALANCING ============== 41760.1 LDB: ============== END OF LOAD BALANCING =============== 41760.1 LDB: =============== DONE WITH MIGRATION ================ 41760.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41760.5 LDB: Largest compute 145 load 0.045307 is 15.2% of average load 0.299018 LDB: Average compute 0.010209 is 3.4% of average load 0.299018 LDB: TIME 41760.5 LOAD: AVG 0.299018 MAX 0.323952 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 41760.5 LOAD: AVG 0.299018 MAX 0.323952 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 41760.5 LOAD: AVG 0.299018 MAX 0.315316 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 41760.5 LDB: =============== DONE WITH MIGRATION ================ 41760.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47395500 -155.086 43.227 -142.046 43.227 284.46 -20.2198 -142.046 -20.2198 -142.223 GPRESSURE: 47395500 12.9986 42.583 -203.784 -123.438 188.026 -2.3121 -85.8635 -25.8839 -123.149 PRESSAVG: 47395500 20.364 69.4644 -59.4971 69.4644 11.1957 -6.40806 -59.4971 -6.40806 6.87304 GPRESSAVG: 47395500 19.1977 68.7674 -57.0306 68.4484 10.583 -6.001 -60.7432 -4.6708 7.25642 TIMING: 47395500 CPU: 41761.6, 0.00849939/step Wall: 41761.6, 0.00849939/step, 6.14907 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47395500 1829.2056 10405.3074 6844.6507 84.4378 -67802.9904 -436.7721 0.0000 0.0000 21997.5095 -27078.6515 310.9059 -49076.1610 -26899.7308 309.7742 -4.2829 25.9586 311702.7262 12.8109 12.3457 PRESSURE: 47396000 -76.6916 218.327 -249.046 218.327 242.345 -75.1745 -249.046 -75.1745 40.9128 GPRESSURE: 47396000 -66.482 115.119 -123.349 410.175 362.872 103.858 -392.399 -112.085 11.1133 PRESSAVG: 47396000 54.5723 25.6403 2.13215 25.6403 -24.9864 -63.594 2.13215 -63.594 3.83465 GPRESSAVG: 47396000 54.8066 27.2571 3.32381 25.597 -24.7812 -63.3777 -0.103421 -64.0479 4.25474 TIMING: 47396000 CPU: 41765.8, 0.00848818/step Wall: 41765.8, 0.00848818/step, 6.13978 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47396000 1894.5231 10394.7673 6824.7111 92.8028 -67722.6499 -537.7547 0.0000 0.0000 22144.6250 -26908.9753 312.9852 -49053.6003 -26731.6359 310.7578 68.8553 102.5010 310941.0867 11.1402 11.4267 PRESSURE: 47396500 -82.0611 222.293 -142.403 222.293 329.094 108.815 -142.403 108.815 253.876 GPRESSURE: 47396500 -4.63919 70.5533 -185.907 429.523 264.117 29.3628 -177.834 5.67261 274.939 PRESSAVG: 47396500 6.62473 54.5858 84.2204 54.5858 -62.3176 -9.66622 84.2204 -9.66622 -4.14393 GPRESSAVG: 47396500 7.91432 52.4282 84.7535 55.6891 -62.1358 -9.0899 81.8219 -10.6815 -4.02477 TIMING: 47396500 CPU: 41770, 0.00848389/step Wall: 41770, 0.00848389/step, 6.1355 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47396500 1862.7036 10312.1507 6839.8162 90.3362 -67867.4119 -465.1214 0.0000 0.0000 21968.0210 -27259.5056 310.4892 -49227.5266 -27082.5883 310.6683 166.9697 178.1389 312598.9661 -19.9456 -19.4154 LDB: ============= START OF LOAD BALANCING ============== 41773.7 LDB: ============== END OF LOAD BALANCING =============== 41773.7 LDB: =============== DONE WITH MIGRATION ================ 41773.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41774 LDB: Largest compute 87 load 0.043811 is 14.7% of average load 0.299047 LDB: Average compute 0.010175 is 3.4% of average load 0.299047 LDB: TIME 41774 LOAD: AVG 0.299047 MAX 0.325747 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 41774 LOAD: AVG 0.299047 MAX 0.325747 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 41774 LOAD: AVG 0.299047 MAX 0.315264 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 41774 LDB: =============== DONE WITH MIGRATION ================ 41774.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47397000 -605.354 226.437 -188.307 226.437 -687.604 74.2232 -188.307 74.2232 -221.803 GPRESSURE: 47397000 -544.103 202.771 23.9695 344.201 -580.995 189.91 -155.688 105.902 -270.543 PRESSAVG: 47397000 -6.7661 89.7231 47.7537 89.7231 15.6649 -22.8566 47.7537 -22.8566 -2.92694 GPRESSAVG: 47397000 -8.27755 91.5614 47.2739 90.4515 15.7559 -22.5954 50.6746 -21.2166 -2.40913 TIMING: 47397000 CPU: 41774.3, 0.00843282/step Wall: 41774.3, 0.00843282/step, 6.09739 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47397000 1904.6663 10318.1043 6847.3838 81.2954 -67469.6265 -713.9169 0.0000 0.0000 21971.2853 -27060.8083 310.5353 -49032.0936 -26897.4193 310.4412 -504.9204 -465.2135 312490.2456 1.9906 1.6897 PRESSURE: 47397500 -283.359 186.268 223.837 186.268 22.5759 85.8905 223.837 85.8905 365.398 GPRESSURE: 47397500 -157.436 221.679 270.29 -22.679 45.8444 -61.8982 106.384 114.508 331.12 PRESSAVG: 47397500 16.5739 72.2975 14.7801 72.2975 -11.1148 -61.344 14.7801 -61.344 0.847358 GPRESSAVG: 47397500 13.7108 73.6118 14.7831 70.9393 -10.6108 -60.4517 13.4828 -59.5582 -0.691157 TIMING: 47397500 CPU: 41778.5, 0.0084368/step Wall: 41778.5, 0.0084368/step, 6.0991 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47397500 1816.6421 10261.7894 6890.1466 80.9642 -67579.1310 -681.7552 0.0000 0.0000 21966.6912 -27244.6526 310.4704 -49211.3438 -27075.2118 310.1301 34.8715 73.1759 311049.2236 2.1021 0.8030 PRESSURE: 47398000 -12.5735 -160.008 -74.8002 -160.008 168.208 226.452 -74.8002 226.452 -163.24 GPRESSURE: 47398000 -0.0252313 -41.5216 -16.314 -133.544 233.178 315.219 -105.711 294.773 -191.344 PRESSAVG: 47398000 -30.7995 63.3283 45.9002 63.3283 -6.98832 -12.0364 45.9002 -12.0364 10.2488 GPRESSAVG: 47398000 -30.0827 61.8255 45.779 63.1563 -8.74127 -12.7944 44.401 -13.3041 9.6818 TIMING: 47398000 CPU: 41782.7, 0.00845069/step Wall: 41782.7, 0.00845069/step, 6.10797 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47398000 1909.2444 10435.2293 6838.0875 83.1978 -67532.2820 -704.0998 0.0000 0.0000 21782.1298 -27188.4931 307.8618 -48970.6229 -27018.6345 309.7898 -2.5353 13.9364 311409.3926 -9.1797 -9.7141 LDB: ============= START OF LOAD BALANCING ============== 41787.2 LDB: ============== END OF LOAD BALANCING =============== 41787.2 LDB: =============== DONE WITH MIGRATION ================ 41787.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41787.6 LDB: Largest compute 145 load 0.050473 is 16.8% of average load 0.299805 LDB: Average compute 0.010203 is 3.4% of average load 0.299805 LDB: TIME 41787.6 LOAD: AVG 0.299805 MAX 0.323595 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 41787.6 LOAD: AVG 0.299805 MAX 0.323595 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 41787.6 LOAD: AVG 0.299805 MAX 0.316196 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 41787.6 LDB: =============== DONE WITH MIGRATION ================ 41787.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47398500 -806.659 93.2984 -13.9445 93.2984 -5.06575 -296.143 -13.9445 -296.143 -214.877 GPRESSURE: 47398500 -754.43 68.012 -54.7288 35.9744 121.644 -421.234 39.9191 -209.84 -264.155 PRESSAVG: 47398500 6.13536 78.8411 -30.6989 78.8411 -43.5885 -27.8413 -30.6989 -27.8413 8.12932 GPRESSAVG: 47398500 5.95162 78.9103 -33.0666 79.5523 -42.474 -29.4934 -31.3795 -28.4208 8.65491 TIMING: 47398500 CPU: 41787, 0.00849871/step Wall: 41787, 0.00849871/step, 6.1415 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47398500 1862.8107 10402.8018 6835.5202 94.5196 -67525.4469 -734.2375 0.0000 0.0000 21816.7638 -27247.2683 308.3513 -49064.0321 -27082.8971 309.9712 -342.2006 -298.9803 311295.7249 -9.7746 -9.2892 PRESSURE: 47399000 47.9632 266.834 -146.029 266.834 -359.118 -123.241 -146.029 -123.241 -24.5163 GPRESSURE: 47399000 233.559 63.5078 -70.8572 577.613 -309.691 -197.317 -119.521 -24.2937 -184.036 PRESSAVG: 47399000 24.2233 78.7329 55.6847 78.7329 -9.68949 -32.0124 55.6847 -32.0124 -12.1157 GPRESSAVG: 47399000 24.4103 77.8349 57.2854 80.2712 -10.463 -30.7845 55.0026 -32.6702 -13.7694 TIMING: 47399000 CPU: 41791.2, 0.00839762/step Wall: 41791.2, 0.00839762/step, 6.06728 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47399000 1856.1017 10393.4987 6871.5116 88.7106 -67643.4524 -695.9581 0.0000 0.0000 21843.5014 -27286.0865 308.7292 -49129.5878 -27113.7801 309.5134 -111.8902 -86.7226 311189.3082 0.8060 0.0593 PRESSURE: 47399500 -744.933 28.4307 -95.5046 28.4307 293.509 -286.385 -95.5046 -286.385 -375.93 GPRESSURE: 47399500 -600.574 -11.4506 -50.2896 147.451 320.058 -308.266 -54.229 -108.878 -444.893 PRESSAVG: 47399500 2.3396 7.0719 -15.4846 7.0719 19.423 -46.6103 -15.4846 -46.6103 7.95958 GPRESSAVG: 47399500 2.72501 10.0139 -14.3241 8.1043 19.2818 -46.3593 -15.6133 -44.8508 8.86976 TIMING: 47399500 CPU: 41795.4, 0.00846465/step Wall: 41795.4, 0.00846465/step, 6.11453 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47399500 1879.1916 10296.3308 6843.9588 72.2255 -67653.5324 -718.2008 0.0000 0.0000 21915.7516 -27364.2748 309.7504 -49280.0265 -27187.0357 309.3196 -275.7845 -241.8032 312148.8885 9.9074 10.2922 LDB: ============= START OF LOAD BALANCING ============== 41800.7 LDB: ============== END OF LOAD BALANCING =============== 41800.7 LDB: =============== DONE WITH MIGRATION ================ 41800.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41801.1 LDB: Largest compute 145 load 0.044716 is 15.0% of average load 0.297492 LDB: Average compute 0.010168 is 3.4% of average load 0.297492 LDB: TIME 41801.1 LOAD: AVG 0.297492 MAX 0.320944 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 41801.1 LOAD: AVG 0.297492 MAX 0.320944 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 41801.1 LOAD: AVG 0.297492 MAX 0.313809 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 41801.1 LDB: =============== DONE WITH MIGRATION ================ 41801.1 Info: useSync: 1 useProxySync: 0 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 -396.415 -145.664 -245.776 -145.664 -127.325 -226.838 -245.776 -226.838 -79.6106 GPRESSURE: 47400000 -449.585 -187.413 -199.266 -44.6944 -64.498 -17.0436 -312.405 -207.337 -147.809 PRESSAVG: 47400000 27.9167 29.7827 18.1877 29.7827 19.2608 -8.31432 18.1877 -8.31432 -12.6423 GPRESSAVG: 47400000 27.3869 31.1471 15.5577 30.3345 18.1665 -7.05029 18.9914 -9.27912 -12.2236 TIMING: 47400000 CPU: 41799.6, 0.0084628/step Wall: 41799.6, 0.0084628/step, 6.11202 hours remaining, 3875.500000 MB of memory 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 1786.1749 10229.9726 6820.3579 93.0474 -67593.3193 -535.1842 0.0000 0.0000 21942.7255 -27256.2252 310.1316 -49198.9507 -27086.3580 309.5072 -201.1171 -220.6309 313551.0570 11.5118 11.1099 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47400000 PRESSURE: 47400500 -190.56 -209.04 -87.8044 -209.04 -91.2577 -95.1402 -87.8044 -95.1402 -396.074 GPRESSURE: 47400500 -136.691 -9.87321 117.367 -64.9029 -84.4051 -89.2574 151.179 -184.081 -370.778 PRESSAVG: 47400500 -18.2469 39.3426 36.1356 39.3426 -72.6467 -70.8632 36.1356 -70.8632 14.4303 GPRESSAVG: 47400500 -17.7225 41.0323 37.0153 38.4201 -70.4932 -71.2154 35.3947 -70.8515 14.3993 TIMING: 47400500 CPU: 41803.8, 0.00837746/step Wall: 41803.8, 0.00837746/step, 6.04922 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47400500 1887.6449 10446.9724 6816.6610 83.1558 -67690.4938 -601.2893 0.0000 0.0000 21935.8894 -27121.4596 310.0350 -49057.3490 -26954.0498 310.6215 -225.9636 -197.2915 311520.0697 -25.4878 -24.6055 PRESSURE: 47401000 -185.5 -303.763 149.553 -303.763 305.821 128.084 149.553 128.084 -513.344 GPRESSURE: 47401000 -52.8901 -315.632 -20.2638 -192.301 249.792 75.8821 274.742 159.093 -506.084 PRESSAVG: 47401000 28.3188 -13.5817 28.699 -13.5817 -48.3702 -27.2603 28.699 -27.2603 7.97806 GPRESSAVG: 47401000 29.1725 -11.6504 28.3056 -15.0569 -49.8139 -27.351 28.9846 -27.5446 8.14976 TIMING: 47401000 CPU: 41808, 0.00835763/step Wall: 41808, 0.00835763/step, 6.03374 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47401000 1894.4018 10430.0614 6829.7325 72.8915 -67654.8575 -662.9650 0.0000 0.0000 21994.5368 -27096.1985 310.8639 -49090.7352 -26926.7507 310.6646 -131.0074 -103.0607 311868.3973 -4.0245 -4.1639 PRESSURE: 47401500 -444.451 -97.5603 12.2583 -97.5603 -672.615 -89.3767 12.2583 -89.3767 -55.4674 GPRESSURE: 47401500 -362.875 -57.9955 -1.46389 -38.1262 -700.339 -52.723 -23.4371 -183.469 -46.0642 PRESSAVG: 47401500 44.6496 38.999 -7.2298 38.999 -28.8935 19.449 -7.2298 19.449 -10.9858 GPRESSAVG: 47401500 45.8627 36.5815 -7.89618 39.6437 -29.857 20.001 -8.54949 18.7307 -10.8883 TIMING: 47401500 CPU: 41812.2, 0.00844411/step Wall: 41812.2, 0.00844411/step, 6.09501 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47401500 1897.1781 10355.4885 6825.5324 79.8578 -67587.4756 -627.1646 0.0000 0.0000 21894.6406 -27161.9428 309.4520 -49056.5834 -26996.4848 310.5708 -390.8445 -369.7595 312263.9047 1.5901 1.7058 LDB: ============= START OF LOAD BALANCING ============== 41814.2 LDB: ============== END OF LOAD BALANCING =============== 41814.2 LDB: =============== DONE WITH MIGRATION ================ 41814.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41814.5 LDB: Largest compute 145 load 0.046125 is 15.4% of average load 0.298673 LDB: Average compute 0.010216 is 3.4% of average load 0.298673 LDB: TIME 41814.5 LOAD: AVG 0.298673 MAX 0.326343 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 41814.5 LOAD: AVG 0.298673 MAX 0.326343 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 41814.5 LOAD: AVG 0.298673 MAX 0.314939 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 41814.5 LDB: =============== DONE WITH MIGRATION ================ 41814.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47402000 -223.791 276.429 184.671 276.429 -288.704 -122.366 184.671 -122.366 -413.482 GPRESSURE: 47402000 -162.694 74.6522 200.435 110.754 -254.197 39.7765 170.4 75.6455 -483.995 PRESSAVG: 47402000 32.2461 17.5115 28.2022 17.5115 -59.5185 13.6326 28.2022 13.6326 -6.36395 GPRESSAVG: 47402000 30.2506 19.3314 27.7799 17.3327 -58.9036 14.0528 27.746 14.6764 -4.94066 TIMING: 47402000 CPU: 41816.4, 0.00839/step Wall: 41816.4, 0.00839/step, 6.05478 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47402000 1911.9435 10310.4782 6810.9212 74.3169 -67830.3541 -495.9261 0.0000 0.0000 21963.4391 -27255.1813 310.4244 -49218.6204 -27083.4045 310.3192 -308.6591 -300.2952 312668.1338 -11.2121 -11.1979 PRESSURE: 47402500 -780.636 -341.07 -70.8536 -341.07 49.448 -248.956 -70.8536 -248.956 -278.056 GPRESSURE: 47402500 -636.336 -342.573 -36.9004 -345.563 126.487 -188.241 -3.88264 -358.416 -395.483 PRESSAVG: 47402500 52.0323 -53.0178 64.6433 -53.0178 -33.6873 -47.6314 64.6433 -47.6314 -23.2905 GPRESSAVG: 47402500 50.9242 -53.8134 65.3191 -54.5021 -33.4262 -47.5527 63.7727 -46.8165 -24.8668 TIMING: 47402500 CPU: 41820.6, 0.00839819/step Wall: 41820.6, 0.00839819/step, 6.05953 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47402500 1894.0235 10330.3292 6867.4298 77.9434 -67799.6321 -497.8030 0.0000 0.0000 21866.0092 -27261.7000 309.0473 -49127.7092 -27085.4816 308.7852 -336.4145 -301.7774 311302.7112 -1.6485 -2.4562 PRESSURE: 47403000 -731.426 -92.1428 -491.899 -92.1428 -310.354 -47.146 -491.899 -47.146 -235.49 GPRESSURE: 47403000 -662.061 -203.495 -251.589 -186.745 -258.948 123.96 -420.175 -166.928 -241.62 PRESSAVG: 47403000 27.8234 -32.9775 113.702 -32.9775 -48.4883 25.024 113.702 25.024 -17.7159 GPRESSAVG: 47403000 28.8211 -31.6566 113.371 -33.6608 -48.0795 25.6712 114.791 25.5419 -15.3247 TIMING: 47403000 CPU: 41824.8, 0.00840897/step Wall: 41824.8, 0.00840897/step, 6.06614 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47403000 1845.2396 10395.3668 6871.5919 90.2673 -67746.5951 -552.7187 0.0000 0.0000 21875.7432 -27221.1051 309.1849 -49096.8483 -27046.8379 309.9184 -425.7565 -387.5431 312751.3897 -12.7936 -11.5277 LDB: ============= START OF LOAD BALANCING ============== 41827.6 LDB: ============== END OF LOAD BALANCING =============== 41827.6 LDB: =============== DONE WITH MIGRATION ================ 41827.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41828 LDB: Largest compute 145 load 0.045455 is 15.2% of average load 0.299503 LDB: Average compute 0.010205 is 3.4% of average load 0.299503 LDB: TIME 41828 LOAD: AVG 0.299503 MAX 0.321745 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 41828 LOAD: AVG 0.299503 MAX 0.321745 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 41828 LOAD: AVG 0.299503 MAX 0.315346 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 41828 LDB: =============== DONE WITH MIGRATION ================ 41828 Info: useSync: 1 useProxySync: 0 PRESSURE: 47403500 196.774 127.166 10.1676 127.166 -85.0273 -26.1391 10.1676 -26.1391 -136.473 GPRESSURE: 47403500 45.1924 142.808 -7.24921 107.275 167.785 187.872 20.8026 13.6963 -240.7 PRESSAVG: 47403500 3.48446 1.00151 3.72788 1.00151 -69.5776 -20.9133 3.72788 -20.9133 17.7765 GPRESSAVG: 47403500 3.97643 0.349759 3.26877 -0.00808435 -71.0592 -20.196 3.7151 -21.4797 17.0211 TIMING: 47403500 CPU: 41829, 0.00845283/step Wall: 41829, 0.00845283/step, 6.0966 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47403500 1894.6985 10246.5366 6841.3082 81.1287 -67699.8797 -682.6100 0.0000 0.0000 21939.2777 -27379.5400 310.0829 -49318.8177 -27221.3784 309.0489 -8.2419 -9.2408 309820.0044 -16.1055 -16.6872 PRESSURE: 47404000 115.879 11.9896 -131.77 11.9896 -474.809 21.5666 -131.77 21.5666 187.285 GPRESSURE: 47404000 162.561 94.978 -110.538 66.9533 -500.411 43.3482 -125.799 69.1566 216.404 PRESSAVG: 47404000 64.5387 33.7369 34.7113 33.7369 -32.0744 20.1104 34.7113 20.1104 -18.7555 GPRESSAVG: 47404000 65.4017 33.7564 36.2574 36.1532 -32.9937 19.971 35.2904 20.7247 -19.7601 TIMING: 47404000 CPU: 41833.3, 0.00847033/step Wall: 41833.3, 0.00847034/step, 6.10805 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47404000 1898.4670 10303.0056 6881.3172 68.6161 -67909.0848 -627.0761 0.0000 0.0000 21979.7246 -27405.0304 310.6546 -49384.7550 -27229.9667 309.3993 -57.2152 -40.4819 309698.1472 4.5696 4.2160 PRESSURE: 47404500 42.9474 96.2332 56.4764 96.2332 -732.019 403.232 56.4764 403.232 -3.58375 GPRESSURE: 47404500 53.1473 317.639 135.954 263.019 -622.212 291.49 62.2637 400.985 -32.9785 PRESSAVG: 47404500 26.6947 38.1456 37.4811 38.1456 -74.6506 -18.5164 37.4811 -18.5164 -48.4184 GPRESSAVG: 47404500 28.3583 39.7894 38.1531 36.8515 -74.3203 -17.4521 39.5463 -19.1998 -46.5333 TIMING: 47404500 CPU: 41837.5, 0.00848035/step Wall: 41837.5, 0.00848035/step, 6.11409 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47404500 1871.2338 10387.9053 6804.5779 86.1546 -67962.5035 -500.9015 0.0000 0.0000 21857.2390 -27456.2944 308.9234 -49313.5334 -27280.5132 309.1444 -230.8851 -200.6810 311302.8192 -32.1248 -30.8318 LDB: ============= START OF LOAD BALANCING ============== 41841.2 LDB: ============== END OF LOAD BALANCING =============== 41841.2 LDB: =============== DONE WITH MIGRATION ================ 41841.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41841.5 LDB: Largest compute 2961 load 0.044139 is 14.8% of average load 0.298795 LDB: Average compute 0.010205 is 3.4% of average load 0.298795 LDB: TIME 41841.5 LOAD: AVG 0.298795 MAX 0.327938 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 41841.5 LOAD: AVG 0.298795 MAX 0.327938 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 41841.5 LOAD: AVG 0.298795 MAX 0.314785 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 41841.5 LDB: =============== DONE WITH MIGRATION ================ 41841.5 Info: useSync: 1 useProxySync: 0 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 -309.568 535.558 -158.375 535.558 -306.236 3.2879 -158.375 3.2879 -174.95 GPRESSURE: 47405000 -360.633 431.543 -230.676 384.838 -305.674 -68.4799 -254.331 135.353 -55.5877 PRESSAVG: 47405000 58.7463 -21.2097 1.70548 -21.2097 -66.9441 20.7559 1.70548 20.7559 -5.21373 GPRESSAVG: 47405000 59.5865 -19.445 -0.00666082 -18.0591 -64.0952 19.5907 1.7392 20.0312 -3.66951 TIMING: 47405000 CPU: 41841.7, 0.00846644/step Wall: 41841.7, 0.00846644/step, 6.10289 hours remaining, 3875.500000 MB of memory 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 1844.1339 10313.2883 6878.1677 93.3280 -67697.8472 -829.2089 0.0000 0.0000 22095.0410 -27303.0973 312.2844 -49398.1383 -27117.8893 309.6588 -263.5847 -240.6313 311210.0761 -4.4705 -2.7261 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47405000 PRESSURE: 47405500 -7.13802 114.872 147.118 114.872 -643.286 87.1325 147.118 87.1325 -287.966 GPRESSURE: 47405500 -112.579 8.27531 74.2054 108.403 -630.527 -12.6086 128.744 70.5152 -173.705 PRESSAVG: 47405500 38.353 -0.167068 17.4754 -0.167068 -33.2944 -65.3701 17.4754 -65.3701 -24.5046 GPRESSAVG: 47405500 39.4889 0.155399 16.6004 -0.907485 -34.8404 -66.1975 18.9192 -66.4984 -21.9535 TIMING: 47405500 CPU: 41845.9, 0.00839906/step Wall: 41845.9, 0.00839907/step, 6.05316 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47405500 1891.7856 10394.8884 6923.4193 84.0387 -67528.5874 -662.3399 0.0000 0.0000 21796.7008 -27100.0945 308.0678 -48896.7953 -26940.9154 310.7074 -312.7965 -305.6036 312459.5833 -6.4820 -5.7683 PRESSURE: 47406000 202.308 37.0588 139.963 37.0588 -189.826 266.356 139.963 266.356 -897.393 GPRESSURE: 47406000 93.0799 -92.0552 173.776 22.8296 -39.7934 229.619 401.227 61.1077 -901.374 PRESSAVG: 47406000 75.0477 28.0573 -47.1178 28.0573 -48.1939 2.3737 -47.1178 2.3737 -10.2289 GPRESSAVG: 47406000 71.9202 28.6158 -46.8472 28.8391 -47.2237 1.96666 -48.3659 1.95383 -9.11572 TIMING: 47406000 CPU: 41850.2, 0.00843152/step Wall: 41850.2, 0.00843152/step, 6.07538 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47406000 1912.8859 10357.3986 6868.3050 95.3128 -67468.7234 -766.9007 0.0000 0.0000 21878.5551 -27123.1667 309.2247 -49001.7218 -26962.2677 310.4346 -294.9706 -282.6959 311654.5633 5.5416 5.1936 LDB: ============= START OF LOAD BALANCING ============== 41854.7 LDB: ============== END OF LOAD BALANCING =============== 41854.7 LDB: =============== DONE WITH MIGRATION ================ 41854.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41855 LDB: Largest compute 145 load 0.043569 is 14.6% of average load 0.299021 LDB: Average compute 0.010244 is 3.4% of average load 0.299021 LDB: TIME 41855 LOAD: AVG 0.299021 MAX 0.325857 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 41855 LOAD: AVG 0.299021 MAX 0.325857 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 41855 LOAD: AVG 0.299021 MAX 0.315164 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 41855 LDB: =============== DONE WITH MIGRATION ================ 41855 Info: useSync: 1 useProxySync: 0 PRESSURE: 47406500 503.077 -11.0846 -554.586 -11.0846 408.267 -287.256 -554.586 -287.256 -114.928 GPRESSURE: 47406500 558.856 0.803946 -660.151 -33.7878 481.439 -98.0011 -389.041 -138.83 -179.635 PRESSAVG: 47406500 -27.5384 20.5831 39.2748 20.5831 36.3435 7.66869 39.2748 7.66869 -21.9585 GPRESSAVG: 47406500 -27.573 19.564 39.0748 19.0797 36.951 7.75032 38.8823 8.00004 -21.421 TIMING: 47406500 CPU: 41854.4, 0.00850082/step Wall: 41854.4, 0.00850082/step, 6.12413 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47406500 1831.3701 10329.0531 6907.2074 78.1917 -67729.5872 -417.0615 0.0000 0.0000 21947.6751 -27053.1513 310.2016 -49000.8264 -26878.1785 311.1028 265.4718 286.8867 311736.5362 -4.3844 -4.0143 PRESSURE: 47407000 -19.2904 198.286 280.392 198.286 302.836 129.421 280.392 129.421 -612.81 GPRESSURE: 47407000 -29.8321 370.055 148.229 63.2891 137.855 7.12395 563.199 -7.16115 -498.683 PRESSAVG: 47407000 -14.2159 -23.2518 38.7434 -23.2518 8.46254 4.01494 38.7434 4.01494 -0.610671 GPRESSAVG: 47407000 -14.5103 -22.4175 39.1922 -23.1905 8.66415 3.72212 38.1911 2.82573 -1.53071 TIMING: 47407000 CPU: 41858.6, 0.00842011/step Wall: 41858.6, 0.00842011/step, 6.06482 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47407000 1855.5753 10323.6624 6854.3721 92.2002 -67623.5871 -667.6467 0.0000 0.0000 22155.4965 -27009.9274 313.1389 -49165.4239 -26836.0373 311.0733 -109.7547 -130.2200 310153.4756 -2.1214 -2.4590 PRESSURE: 47407500 -150.206 310.578 -329.61 310.578 160.022 -113.439 -329.61 -113.439 -460.527 GPRESSURE: 47407500 25.4492 325.019 -448.171 92.0754 144.579 -150.626 -277.746 -122.852 -493.287 PRESSAVG: 47407500 55.8431 -22.1002 28.9266 -22.1002 -18.1612 47.1186 28.9266 47.1186 -1.40709 GPRESSAVG: 47407500 55.3664 -21.7879 30.4464 -25.4669 -19.0976 48.9544 27.0674 46.3292 -1.1506 TIMING: 47407500 CPU: 41862.8, 0.00843894/step Wall: 41862.8, 0.00843894/step, 6.07721 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47407500 1917.7734 10318.6128 6880.5930 88.3003 -67700.1230 -611.5179 0.0000 0.0000 21927.9767 -27178.3845 309.9232 -49106.3612 -27004.3581 310.0895 -150.2370 -107.7527 310791.9868 12.0916 11.7061 LDB: ============= START OF LOAD BALANCING ============== 41868.2 LDB: ============== END OF LOAD BALANCING =============== 41868.2 LDB: =============== DONE WITH MIGRATION ================ 41868.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41868.5 LDB: Largest compute 145 load 0.047172 is 15.8% of average load 0.298389 LDB: Average compute 0.010196 is 3.4% of average load 0.298389 LDB: TIME 41868.5 LOAD: AVG 0.298389 MAX 0.321318 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 41868.5 LOAD: AVG 0.298389 MAX 0.321318 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 41868.5 LOAD: AVG 0.298389 MAX 0.314547 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 41868.5 LDB: =============== DONE WITH MIGRATION ================ 41868.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47408000 -174.025 115.855 20.5502 115.855 76.5835 403.967 20.5502 403.967 97.7353 GPRESSURE: 47408000 -162.767 55.6197 -15.9337 12.9345 142.029 321.493 -35.0414 378.993 102.187 PRESSAVG: 47408000 71.0232 5.15982 34.5102 5.15982 -44.3192 135.932 34.5102 135.932 -13.2382 GPRESSAVG: 47408000 71.7735 4.25456 36.6844 6.39066 -45.0197 135.255 34.4241 135.9 -12.6666 TIMING: 47408000 CPU: 41867.1, 0.00844433/step Wall: 41867.1, 0.00844433/step, 6.07992 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47408000 1874.4753 10332.4242 6882.8013 85.3697 -67818.8697 -548.9084 0.0000 0.0000 21808.5838 -27384.1238 308.2357 -49192.7076 -27206.0931 309.9743 0.0979 27.1499 311554.6795 4.4886 4.6957 PRESSURE: 47408500 44.5345 -19.0208 46.6528 -19.0208 65.1806 96.4818 46.6528 96.4818 -679.489 GPRESSURE: 47408500 47.8014 -55.2525 42.5837 -74.7014 79.8164 93.9157 35.2316 52.3035 -748.791 PRESSAVG: 47408500 82.5826 49.9851 17.1209 49.9851 -89.9094 -29.7914 17.1209 -29.7914 15.1978 GPRESSAVG: 47408500 80.2799 47.7271 16.2845 50.4734 -89.4451 -30.7396 14.5241 -31.52 15.8934 TIMING: 47408500 CPU: 41871.3, 0.00844759/step Wall: 41871.3, 0.00844759/step, 6.08109 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47408500 1857.2706 10350.8014 6925.7714 80.3702 -67715.0369 -861.9175 0.0000 0.0000 21844.4672 -27518.2736 308.7429 -49362.7408 -27341.1290 308.8432 -189.9248 -207.0577 309839.1090 2.6237 2.2427 PRESSURE: 47409000 115.814 -97.3994 -23.2466 -97.3994 -430.171 -41.1591 -23.2466 -41.1591 109.892 GPRESSURE: 47409000 178.663 37.6512 -153.404 -253.684 -338.248 -83.8228 86.3494 27.678 78.8361 PRESSAVG: 47409000 12.6093 24.4759 -46.5835 24.4759 -58.3335 -5.41735 -46.5835 -5.41735 -15.2015 GPRESSAVG: 47409000 11.8908 25.2209 -46.5225 23.4334 -60.3307 -4.44955 -46.8043 -5.84995 -14.3333 TIMING: 47409000 CPU: 41875.5, 0.00845915/step Wall: 41875.5, 0.00845915/step, 6.08824 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47409000 1876.2592 10245.0147 6878.2071 84.7260 -67882.8564 -700.9379 0.0000 0.0000 21911.4627 -27588.1246 309.6898 -49499.5873 -27413.3765 308.7090 -68.1549 -26.9162 309382.8321 -20.3086 -20.9244 PRESSURE: 47409500 -65.6777 -134.535 171.541 -134.535 -674.141 21.0579 171.541 21.0579 -93.3343 GPRESSURE: 47409500 -67.379 27.9144 202.001 -168.785 -619.964 24.2801 246.201 184.985 -200.804 PRESSAVG: 47409500 4.29419 46.2228 -4.30189 46.2228 -30.4468 -55.4205 -4.30189 -55.4205 13.9539 GPRESSAVG: 47409500 4.82594 48.0909 -4.48835 46.2374 -31.3847 -54.4407 -2.42656 -54.4521 13.9644 TIMING: 47409500 CPU: 41879.7, 0.00846751/step Wall: 41879.7, 0.00846751/step, 6.09308 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47409500 1935.6340 10425.5908 6832.5648 71.8256 -67552.0649 -773.7248 0.0000 0.0000 21934.9876 -27125.1869 310.0223 -49060.1745 -26950.1133 309.6781 -277.7176 -296.0487 310906.6707 -4.0662 -4.1981 LDB: ============= START OF LOAD BALANCING ============== 41881.7 LDB: ============== END OF LOAD BALANCING =============== 41881.7 LDB: =============== DONE WITH MIGRATION ================ 41881.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41882.1 LDB: Largest compute 89 load 0.044369 is 14.8% of average load 0.300300 LDB: Average compute 0.010256 is 3.4% of average load 0.300300 LDB: TIME 41882.1 LOAD: AVG 0.3003 MAX 0.327382 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 41882.1 LOAD: AVG 0.3003 MAX 0.327382 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 41882.1 LOAD: AVG 0.3003 MAX 0.316719 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 41882.1 LDB: =============== DONE WITH MIGRATION ================ 41882.1 Info: useSync: 1 useProxySync: 0 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 -989.733 201.02 -17.3513 201.02 -696.959 -275.376 -17.3513 -275.376 -330.173 GPRESSURE: 47410000 -926.477 199.845 -71.3761 231.299 -697.48 -160.601 -180.484 -231.522 -253.785 PRESSAVG: 47410000 -15.6028 9.48726 -19.9346 9.48726 20.4183 16.6081 -19.9346 16.6081 -10.4297 GPRESSAVG: 47410000 -14.9712 9.26369 -17.7427 9.40064 19.5869 17.036 -21.1182 16.5694 -10.9031 TIMING: 47410000 CPU: 41884, 0.0085518/step Wall: 41884, 0.0085518/step, 6.15255 hours remaining, 3875.500000 MB of memory 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 1899.3792 10394.4548 6936.6404 89.5838 -67663.9170 -754.4078 0.0000 0.0000 22044.2885 -27053.9780 311.5671 -49098.2665 -26883.6459 311.7876 -672.2887 -625.9141 310997.9067 -1.8714 -2.0958 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47410000 PRESSURE: 47410500 -73.1313 138.459 -747.281 138.459 -157.896 89.0184 -747.281 89.0184 -605.857 GPRESSURE: 47410500 -82.9014 142.058 -605.587 80.8152 -157.413 181.265 -492.19 -84.2713 -547.091 PRESSAVG: 47410500 2.98107 -1.37885 11.8353 -1.37885 -59.7329 49.2752 11.8353 49.2752 -8.72259 GPRESSAVG: 47410500 2.6099 -1.02723 12.3937 -4.28364 -62.9637 49.7037 11.2168 49.6064 -9.74536 TIMING: 47410500 CPU: 41888.3, 0.0084725/step Wall: 41888.3, 0.0084725/step, 6.09432 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47410500 1823.9560 10367.3113 6823.6018 101.4042 -67842.4218 -485.5655 0.0000 0.0000 21925.5665 -27286.1475 309.8891 -49211.7140 -27120.8704 310.6500 -278.9612 -262.4684 311403.8141 -21.8248 -23.3664 PRESSURE: 47411000 132.887 -300.775 62.8438 -300.775 -43.9363 -102.593 62.8438 -102.593 616.599 GPRESSURE: 47411000 104.266 -303.392 0.227939 -138.175 140.506 -258.203 103.786 -159.256 493.887 PRESSAVG: 47411000 -7.75486 -44.4354 -17.602 -44.4354 -64.2478 23.4523 -17.602 23.4523 17.1236 GPRESSAVG: 47411000 -8.40003 -44.1172 -17.4122 -44.4902 -66.9608 23.4758 -16.063 23.944 14.8378 TIMING: 47411000 CPU: 41892.5, 0.00851323/step Wall: 41892.5, 0.00851323/step, 6.12243 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47411000 1795.8014 10314.1704 6810.9635 98.4418 -67815.9620 -586.9424 0.0000 0.0000 22014.1852 -27369.3421 311.1416 -49383.5273 -27189.6511 309.3960 235.1833 246.2198 311158.2910 -18.2930 -20.1743 LDB: ============= START OF LOAD BALANCING ============== 41895.3 LDB: ============== END OF LOAD BALANCING =============== 41895.3 LDB: =============== DONE WITH MIGRATION ================ 41895.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41895.7 LDB: Largest compute 2882 load 0.042831 is 14.3% of average load 0.298586 LDB: Average compute 0.010214 is 3.4% of average load 0.298586 LDB: TIME 41895.7 LOAD: AVG 0.298586 MAX 0.327728 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 41895.7 LOAD: AVG 0.298586 MAX 0.327728 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 41895.7 LOAD: AVG 0.298586 MAX 0.314752 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 41895.7 LDB: =============== DONE WITH MIGRATION ================ 41895.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47411500 122.969 46.9877 17.6662 46.9877 360.632 -155.798 17.6662 -155.798 954.883 GPRESSURE: 47411500 323.367 23.0109 61.6497 -117.647 147.612 -254.026 -148.409 -206.527 1073.84 PRESSAVG: 47411500 8.77478 23.9741 -22.697 23.9741 -5.62058 47.8937 -22.697 47.8937 16.2437 GPRESSAVG: 47411500 10.54 25.2788 -21.4076 22.4199 -5.7857 48.5453 -22.6471 46.7432 15.8867 TIMING: 47411500 CPU: 41896.8, 0.00855146/step Wall: 41896.8, 0.00855146/step, 6.14874 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47411500 1860.2095 10370.7607 6834.8548 74.6977 -67871.8362 -580.5088 0.0000 0.0000 21973.9541 -27337.8683 310.5730 -49311.8224 -27161.7388 309.5724 479.4947 514.9394 309876.9454 6.4660 6.8803 PRESSURE: 47412000 -17.8118 -280.366 104.138 -280.366 323.483 -210.799 104.138 -210.799 152.257 GPRESSURE: 47412000 -82.3202 -242.263 89.7397 -83.186 383.843 -409.311 118.592 -169.616 206.085 PRESSAVG: 47412000 25.3401 -46.0757 42.3359 -46.0757 -11.289 59.2417 42.3359 59.2417 10.2101 GPRESSAVG: 47412000 27.0043 -44.6015 42.4404 -47.4617 -10.8422 59.3289 42.0677 60.0313 10.5484 TIMING: 47412000 CPU: 41901, 0.00848475/step Wall: 41901, 0.00848475/step, 6.09959 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47412000 1894.6290 10353.2707 6886.2208 85.0194 -67860.9415 -568.3155 0.0000 0.0000 21953.4189 -27256.6984 310.2828 -49210.1173 -27089.5586 309.3521 152.6425 169.2026 309752.1259 8.0871 8.9035 PRESSURE: 47412500 -282.565 27.8 -12.4506 27.8 45.7504 2.67318 -12.4506 2.67318 23.5716 GPRESSURE: 47412500 -113.916 5.22272 -115.75 -48.4203 -46.818 3.69834 -114.661 114.779 39.2702 PRESSAVG: 47412500 -11.0917 -30.5478 -8.66893 -30.5478 27.8243 27.0839 -8.66893 27.0839 -3.46263 GPRESSAVG: 47412500 -11.7316 -31.0496 -11.1658 -30.8812 27.3221 27.5113 -9.63985 28.8524 -3.41446 TIMING: 47412500 CPU: 41905.3, 0.00849596/step Wall: 41905.3, 0.00849596/step, 6.10647 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47412500 1850.6697 10287.0948 6849.6048 99.7608 -67559.3850 -716.3465 0.0000 0.0000 22008.5218 -27180.0796 311.0616 -49188.6014 -27003.7136 309.7838 -71.0810 -40.4880 311408.2811 4.4233 4.0587 LDB: ============= START OF LOAD BALANCING ============== 41909 LDB: ============== END OF LOAD BALANCING =============== 41909 LDB: =============== DONE WITH MIGRATION ================ 41909 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41909.3 LDB: Largest compute 145 load 0.045044 is 15.1% of average load 0.299029 LDB: Average compute 0.010221 is 3.4% of average load 0.299029 LDB: TIME 41909.3 LOAD: AVG 0.299029 MAX 0.323507 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 41909.3 LOAD: AVG 0.299029 MAX 0.323507 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 41909.3 LOAD: AVG 0.299029 MAX 0.315345 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 41909.3 LDB: =============== DONE WITH MIGRATION ================ 41909.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47413000 -390.284 144.045 -480.62 144.045 -685.746 277.528 -480.62 277.528 -195.798 GPRESSURE: 47413000 -360.12 60.3295 -354.87 95.9331 -641.414 170.24 -827.038 26.7012 -232.103 PRESSAVG: 47413000 5.32547 22.7176 -46.2789 22.7176 -38.3526 -46.6282 -46.2789 -46.6282 14.2561 GPRESSAVG: 47413000 6.2176 19.2585 -45.5904 25.3239 -38.0162 -44.7776 -46.8955 -46.9695 11.3786 TIMING: 47413000 CPU: 41909.6, 0.00856017/step Wall: 41909.6, 0.00856017/step, 6.15143 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47413000 1847.6465 10381.9640 6853.0026 92.7410 -67591.4341 -831.8679 0.0000 0.0000 22026.8722 -27221.0757 311.3209 -49247.9479 -27045.9794 308.5502 -423.9427 -411.2123 311184.4558 -6.2570 -6.8067 PRESSURE: 47413500 -562.65 -200.001 -495.516 -200.001 -116.254 286.419 -495.516 286.419 -120.295 GPRESSURE: 47413500 -620.559 -147.618 -620.089 -223.957 63.213 273.093 -166.866 90.0265 -153.337 PRESSAVG: 47413500 -23.3658 0.161819 -17.8345 0.161819 19.7073 9.22952 -17.8345 9.22952 20.9922 GPRESSAVG: 47413500 -23.3328 0.58068 -19.3746 1.31679 19.0474 8.60199 -17.4316 10.0687 20.7974 TIMING: 47413500 CPU: 41913.8, 0.00845805/step Wall: 41913.8, 0.00845804/step, 6.07687 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47413500 1871.4474 10362.4934 6811.3377 82.7054 -67588.5778 -662.6993 0.0000 0.0000 22092.3099 -27030.9833 312.2458 -49123.2932 -26858.3392 310.0837 -266.3994 -236.8942 310898.8494 5.7779 5.5040 PRESSURE: 47414000 -145.367 -348.93 -274.939 -348.93 215.985 -32.8072 -274.939 -32.8072 207.359 GPRESSURE: 47414000 -103.496 -313.168 -136.019 -428.819 148.525 -193.444 -287.251 -9.87838 291.043 PRESSAVG: 47414000 -60.3857 16.1409 -5.45253 16.1409 34.6911 46.3908 -5.45253 46.3908 -25.5747 GPRESSAVG: 47414000 -60.5631 15.1512 -6.28205 15.6223 34.2814 46.1308 -5.16495 46.4032 -25.5709 TIMING: 47414000 CPU: 41918, 0.00846756/step Wall: 41918, 0.00846756/step, 6.08253 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47414000 1858.7065 10422.6205 6909.5539 85.1265 -67463.0362 -815.0106 0.0000 0.0000 22042.7638 -26959.2755 311.5455 -49002.0393 -26775.2560 311.6997 92.6588 112.0237 309861.0209 -17.0897 -17.2842 LDB: ============= START OF LOAD BALANCING ============== 41922.5 LDB: ============== END OF LOAD BALANCING =============== 41922.5 LDB: =============== DONE WITH MIGRATION ================ 41922.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41922.9 LDB: Largest compute 145 load 0.043448 is 14.5% of average load 0.298997 LDB: Average compute 0.010197 is 3.4% of average load 0.298997 LDB: TIME 41922.9 LOAD: AVG 0.298997 MAX 0.317891 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 41922.9 LOAD: AVG 0.298997 MAX 0.317891 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 41922.9 LOAD: AVG 0.298997 MAX 0.315341 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 41922.9 LDB: =============== DONE WITH MIGRATION ================ 41922.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47414500 -8.90136 210.899 -38.1293 210.899 -881.023 -31.7813 -38.1293 -31.7813 78.8854 GPRESSURE: 47414500 117.428 225.316 56.8034 278.314 -836.708 -81.6448 -90.562 42.5551 -12.8533 PRESSAVG: 47414500 21.7606 52.5703 -8.77027 52.5703 17.9915 15.7203 -8.77027 15.7203 -10.3453 GPRESSAVG: 47414500 22.9407 51.579 -8.51866 52.2474 18.8284 16.9932 -8.51369 17.9296 -10.4847 TIMING: 47414500 CPU: 41922.2, 0.00845484/step Wall: 41922.2, 0.00845484/step, 6.07222 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47414500 1847.2295 10198.7661 6874.8114 82.1170 -67485.5784 -726.0479 0.0000 0.0000 22053.7529 -27154.9493 311.7009 -49208.7022 -26983.2302 310.8370 -270.3463 -244.0446 311618.3062 9.8022 10.4281 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: 47415000 -229.366 214.949 -97.8983 214.949 -283.736 175.861 -97.8983 175.861 261.807 GPRESSURE: 47415000 -211.521 222.322 -36.7463 136.147 -92.5935 85.6317 192.806 133.598 174.83 PRESSAVG: 47415000 -25.6191 79.1249 20.814 79.1249 65.4021 53.2033 20.814 53.2033 -13.7889 GPRESSAVG: 47415000 -24.4008 80.3666 23.7306 80.8803 66.8648 52.7705 22.7112 51.7666 -14.3217 TIMING: 47415000 CPU: 41926.5, 0.00848558/step Wall: 41926.5, 0.00848558/step, 6.09312 hours remaining, 3875.500000 MB of memory 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 1783.1422 10240.9842 6888.0613 91.6921 -67607.8758 -761.2336 0.0000 0.0000 22010.5813 -27354.6483 311.0907 -49365.2295 -27177.4193 310.1469 -83.7649 -43.0946 310779.6051 8.6647 9.3808 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47415000 PRESSURE: 47415500 163.643 94.8591 -77.6236 94.8591 154.612 222.204 -77.6236 222.204 18.0064 GPRESSURE: 47415500 175.463 93.3379 -178.963 150.025 88.4163 190.507 5.8225 42.0293 55.7925 PRESSAVG: 47415500 -60.2942 10.2881 33.5858 10.2881 11.5473 4.45215 33.5858 4.45215 5.87657 GPRESSAVG: 47415500 -60.6696 8.75812 33.5547 7.38628 12.5683 5.00761 34.2924 5.07674 5.87819 TIMING: 47415500 CPU: 41930.7, 0.00842205/step Wall: 41930.7, 0.00842205/step, 6.04633 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47415500 1816.9319 10391.5005 6913.4014 77.2542 -67810.0677 -570.7006 0.0000 0.0000 21857.9837 -27323.6967 308.9339 -49181.6804 -27152.8134 309.2407 112.0872 106.5574 311904.3123 -14.2901 -14.0744 LDB: ============= START OF LOAD BALANCING ============== 41936 LDB: ============== END OF LOAD BALANCING =============== 41936 LDB: =============== DONE WITH MIGRATION ================ 41936 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41936.4 LDB: Largest compute 145 load 0.044972 is 15.0% of average load 0.300402 LDB: Average compute 0.010241 is 3.4% of average load 0.300402 LDB: TIME 41936.4 LOAD: AVG 0.300402 MAX 0.324717 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 41936.4 LOAD: AVG 0.300402 MAX 0.324717 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 41936.4 LOAD: AVG 0.300402 MAX 0.316755 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 41936.4 LDB: =============== DONE WITH MIGRATION ================ 41936.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47416000 -174.887 48.4087 -127.353 48.4087 162.981 118.109 -127.353 118.109 -260.05 GPRESSURE: 47416000 -199.33 -86.0326 -87.6297 65.9521 167.39 109.592 -74.8546 77.5135 -118.808 PRESSAVG: 47416000 35.9946 -22.4123 19.8071 -22.4123 -21.6613 -30.5162 19.8071 -30.5162 14.2853 GPRESSAVG: 47416000 37.5114 -22.0544 16.3759 -22.6437 -22.7607 -28.1984 18.4572 -31.5177 16.6577 TIMING: 47416000 CPU: 41934.9, 0.0084721/step Wall: 41934.9, 0.0084721/step, 6.08108 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47416000 1866.2023 10220.2294 6921.8190 90.6186 -68043.3571 -595.7725 0.0000 0.0000 21888.0661 -27652.1943 309.3591 -49540.2604 -27489.4373 308.5474 -90.6517 -50.2494 309477.2860 9.5396 10.4695 PRESSURE: 47416500 -661.003 -454.308 423.638 -454.308 -358.523 -163.926 423.638 -163.926 -184.339 GPRESSURE: 47416500 -599.212 -443.283 558.012 -453.699 -400.788 -254.076 489.103 -236.865 -67.4755 PRESSAVG: 47416500 -10.5214 -45.5376 -43.9598 -45.5376 21.4845 42.4806 -43.9598 42.4806 -3.71456 GPRESSAVG: 47416500 -11.7747 -44.8295 -43.8049 -43.869 22.7741 41.7124 -41.9204 38.7349 -3.64623 TIMING: 47416500 CPU: 41939.2, 0.0084494/step Wall: 41939.2, 0.0084494/step, 6.06362 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47416500 1917.3571 10205.3565 6903.3234 95.6265 -67948.4478 -609.4698 0.0000 0.0000 22087.0656 -27349.1886 312.1717 -49436.2542 -27160.3151 308.8775 -401.2884 -355.8251 310346.2479 2.4162 2.4511 PRESSURE: 47417000 -677.77 -196.204 123.261 -196.204 -35.1859 4.82503 123.261 4.82503 -476.336 GPRESSURE: 47417000 -553.525 -165.372 292.734 -183.197 -208.978 2.45864 48.7841 -21.9249 -371.425 PRESSAVG: 47417000 56.3527 40.3883 -4.09714 40.3883 -48.186 25.3452 -4.09714 25.3452 -28.6185 GPRESSAVG: 47417000 56.5883 40.2935 -3.40436 36.9381 -50.9058 25.2377 -3.69026 24.8835 -28.6316 TIMING: 47417000 CPU: 41943.4, 0.00847482/step Wall: 41943.4, 0.00847482/step, 6.08068 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47417000 1853.9433 10425.5338 6825.5944 78.9395 -67651.3120 -727.4013 0.0000 0.0000 22063.0897 -27131.6126 311.8328 -49194.7023 -26957.9449 309.7280 -396.4304 -377.9763 310955.9550 -6.8173 -7.6497 PRESSURE: 47417500 342.026 -489.862 278.84 -489.862 166.32 -123.546 278.84 -123.546 -700.34 GPRESSURE: 47417500 308.963 -325.259 70.3891 -392.542 129.84 -65.5536 307.453 -100.987 -570.855 PRESSAVG: 47417500 -9.07098 -28.103 -15.0765 -28.103 65.1727 21.6098 -15.0765 21.6098 31.5687 GPRESSAVG: 47417500 -9.65581 -28.2906 -14.8378 -24.5118 64.803 21.6846 -16.3262 21.4803 30.7392 TIMING: 47417500 CPU: 41947.6, 0.00843992/step Wall: 41947.6, 0.00843992/step, 6.05447 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47417500 1841.7398 10263.6099 6812.2199 81.7249 -67750.1818 -586.1490 0.0000 0.0000 21953.9445 -27383.0918 310.2902 -49337.0363 -27212.3115 309.8576 -63.9980 -44.0174 311243.2624 29.2235 28.6288 LDB: ============= START OF LOAD BALANCING ============== 41949.6 LDB: ============== END OF LOAD BALANCING =============== 41949.6 LDB: =============== DONE WITH MIGRATION ================ 41949.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41949.9 LDB: Largest compute 490 load 0.044538 is 14.9% of average load 0.299922 LDB: Average compute 0.010216 is 3.4% of average load 0.299922 LDB: TIME 41949.9 LOAD: AVG 0.299922 MAX 0.328961 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 41949.9 LOAD: AVG 0.299922 MAX 0.328961 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 41949.9 LOAD: AVG 0.299922 MAX 0.316035 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 41949.9 LDB: =============== DONE WITH MIGRATION ================ 41949.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47418000 83.4263 -26.8454 -176.37 -26.8454 80.9775 -64.6573 -176.37 -64.6573 105.73 GPRESSURE: 47418000 205.077 -12.2873 0.721122 -181.686 29.1683 -32.5761 -281.249 61.9127 83.5421 PRESSAVG: 47418000 29.5024 6.5163 4.15772 6.5163 6.44291 -78.005 4.15772 -78.005 7.83446 GPRESSAVG: 47418000 30.6981 5.86457 2.88367 6.84448 6.19537 -77.5403 2.16572 -77.0002 6.19416 TIMING: 47418000 CPU: 41951.8, 0.00843479/step Wall: 41951.8, 0.00843479/step, 6.04962 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47418000 1846.7020 10407.1210 6859.4923 83.4677 -67527.4977 -767.8581 0.0000 0.0000 21822.0796 -27276.4932 308.4265 -49098.5727 -27110.3291 309.5389 90.0447 105.9290 311118.2346 14.5933 14.3626 PRESSURE: 47418500 -353.814 97.7456 -208.093 97.7456 -84.0932 -49.4666 -208.093 -49.4666 252.044 GPRESSURE: 47418500 -262.925 380.217 -127.463 29.5296 -161.785 -160.596 -291.485 -241.223 259.473 PRESSAVG: 47418500 32.5263 11.4084 22.9305 11.4084 -52.5493 2.02896 22.9305 2.02896 -22.181 GPRESSAVG: 47418500 31.3495 11.7497 22.5661 13.1187 -52.1731 -0.68118 22.5684 1.385 -20.4423 TIMING: 47418500 CPU: 41956.1, 0.00843568/step Wall: 41956.1, 0.00843568/step, 6.04908 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47418500 1872.6779 10255.5219 6857.0818 91.5633 -67773.6617 -648.9806 0.0000 0.0000 22035.3922 -27310.4052 311.4414 -49345.7975 -27138.1468 309.2317 -61.9544 -55.0788 310130.3958 -14.0680 -13.7553 PRESSURE: 47419000 507.337 166.304 -82.6506 166.304 446.427 -15.0279 -82.6506 -15.0279 631.891 GPRESSURE: 47419000 364.042 120.303 11.8386 172.022 435.889 -111.685 -264.105 -67.7966 834.336 PRESSAVG: 47419000 -19.1496 11.0105 -22.9606 11.0105 0.646937 -61.2926 -22.9606 -61.2926 15.165 GPRESSAVG: 47419000 -21.8028 10.2782 -21.037 9.1364 -1.45028 -59.9206 -24.6229 -60.2361 17.1304 TIMING: 47419000 CPU: 41960.3, 0.00849197/step Wall: 41960.3, 0.00849197/step, 6.08827 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47419000 1828.4956 10210.5258 6855.3042 80.8268 -67851.8337 -418.4091 0.0000 0.0000 22161.4807 -27133.6097 313.2235 -49295.0905 -26961.4453 309.8485 528.5518 544.7556 310490.7670 -1.1125 -2.0409 LDB: ============= START OF LOAD BALANCING ============== 41963.1 LDB: ============== END OF LOAD BALANCING =============== 41963.1 LDB: =============== DONE WITH MIGRATION ================ 41963.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41963.5 LDB: Largest compute 145 load 0.042959 is 14.3% of average load 0.299766 LDB: Average compute 0.010194 is 3.4% of average load 0.299766 LDB: TIME 41963.5 LOAD: AVG 0.299766 MAX 0.330799 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 41963.5 LOAD: AVG 0.299766 MAX 0.330799 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 41963.5 LOAD: AVG 0.299766 MAX 0.315598 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 41963.5 LDB: =============== DONE WITH MIGRATION ================ 41963.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47419500 194.906 267.191 -104.817 267.191 101.71 -153.915 -104.817 -153.915 680.498 GPRESSURE: 47419500 350.724 240.582 -134.893 197.169 42.9731 -158.596 -46.3486 103.223 521.017 PRESSAVG: 47419500 110.507 -0.47755 -11.408 -0.47755 -99.1511 64.5583 -11.408 64.5583 13.8655 GPRESSAVG: 47419500 111.662 0.116757 -13.3099 -0.0218736 -99.4012 65.9124 -10.8828 64.1937 12.1313 TIMING: 47419500 CPU: 41964.5, 0.00844991/step Wall: 41964.5, 0.00844991/step, 6.05695 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47419500 1883.9940 10294.2493 6877.0725 107.5381 -67643.6541 -682.5482 0.0000 0.0000 21913.3026 -27250.0458 309.7158 -49163.3484 -27086.9230 310.5728 325.7048 304.9044 311536.7619 8.4071 8.1306 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 -304.857 162.391 -344.024 162.391 70.2552 150.166 -344.024 150.166 -663.338 GPRESSURE: 47420000 -218.603 148.445 -470.388 130.987 102.288 248.855 -109.818 241.656 -694.916 PRESSAVG: 47420000 28.8252 -49.3165 -26.4267 -49.3165 -45.5938 43.0664 -26.4267 43.0664 -1.8434 GPRESSAVG: 47420000 29.0268 -48.9918 -25.34 -49.2387 -45.5539 44.5762 -26.2298 40.9508 -2.20972 TIMING: 47420000 CPU: 41968.8, 0.00850353/step Wall: 41968.8, 0.00850353/step, 6.0942 hours remaining, 3875.500000 MB of memory 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 1883.3830 10502.4280 6842.1056 86.5827 -67794.5081 -624.3260 0.0000 0.0000 21907.0773 -27197.2575 309.6278 -49104.3347 -27032.8523 310.5268 -299.3132 -270.4105 311214.8174 -6.2040 -6.2456 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47420000 PRESSURE: 47420500 -209.875 456.3 77.542 456.3 -59.6334 280.699 77.542 280.699 664.973 GPRESSURE: 47420500 -126.947 623.038 113.257 108.432 -129.162 363.206 -10.6204 234.16 766.536 PRESSAVG: 47420500 4.95742 -28.6186 21.8658 -28.6186 -28.7305 13.5301 21.8658 13.5301 -4.3398 GPRESSAVG: 47420500 6.50838 -26.1674 21.6926 -27.3323 -26.0189 12.9314 19.8727 12.1074 -4.49955 TIMING: 47420500 CPU: 41973.1, 0.0085881/step Wall: 41973.1, 0.0085881/step, 6.15361 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47420500 1837.2772 10430.0638 6891.8568 80.3118 -67520.9828 -667.8711 0.0000 0.0000 21943.8959 -27005.4484 310.1482 -48949.3443 -26828.1060 310.6989 131.8216 170.1426 312084.9302 -9.3710 -8.0034 LDB: ============= START OF LOAD BALANCING ============== 41976.7 LDB: ============== END OF LOAD BALANCING =============== 41976.7 LDB: =============== DONE WITH MIGRATION ================ 41976.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41977.1 LDB: Largest compute 248 load 0.042428 is 14.2% of average load 0.298641 LDB: Average compute 0.010194 is 3.4% of average load 0.298641 LDB: TIME 41977.1 LOAD: AVG 0.298641 MAX 0.333616 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 41977.1 LOAD: AVG 0.298641 MAX 0.333616 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 41977.1 LOAD: AVG 0.298641 MAX 0.314872 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 41977.1 LDB: =============== DONE WITH MIGRATION ================ 41977.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47421000 148.237 -98.778 -6.63298 -98.778 13.8711 68.5599 -6.63298 68.5599 390.484 GPRESSURE: 47421000 91.192 -90.4113 -82.8786 -240.057 70.7535 169.739 114.35 206.474 440.707 PRESSAVG: 47421000 -25.6242 19.8843 -20.19 19.8843 36.8721 -35.5649 -20.19 -35.5649 4.1667 GPRESSAVG: 47421000 -25.9279 16.9332 -20.4892 18.1258 37.8578 -36.0091 -20.0825 -33.9035 5.70689 TIMING: 47421000 CPU: 41977.3, 0.00845073/step Wall: 41977.3, 0.00845074/step, 6.05401 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47421000 1851.0429 10513.7705 6897.4319 88.9250 -67916.0478 -304.2349 0.0000 0.0000 21954.1199 -26914.9925 310.2927 -48869.1124 -26747.1076 311.6584 184.1973 200.8843 313691.3282 5.1382 5.8789 PRESSURE: 47421500 8.93503 42.2232 256.193 42.2232 -247.285 -208.522 256.193 -208.522 -280.339 GPRESSURE: 47421500 114.401 -104.498 93.6898 -9.51551 -306.839 -263.376 172.254 84.9494 -257.847 PRESSAVG: 47421500 29.3701 41.6094 -2.429 41.6094 26.7951 45.044 -2.429 45.044 0.785276 GPRESSAVG: 47421500 31.5682 42.0808 -1.79568 42.5166 27.6054 43.8107 -3.61643 46.684 0.360665 TIMING: 47421500 CPU: 41981.5, 0.0084/step Wall: 41981.5, 0.0084/step, 6.0165 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47421500 1883.0926 10522.3762 6846.8522 81.4799 -67818.5713 -560.1954 0.0000 0.0000 21838.9797 -27205.9861 308.6653 -49044.9658 -27034.0146 311.0742 -172.8962 -150.0947 312823.8390 18.9835 19.8448 PRESSURE: 47422000 -267.63 516.987 -218.573 516.987 -71.4928 -24.9979 -218.573 -24.9979 -378.892 GPRESSURE: 47422000 -210.245 212.843 -337.602 516.327 -96.2781 -114.992 -48.3778 -73.0363 -306.238 PRESSAVG: 47422000 -20.5019 19.5334 36.4517 19.5334 -12.4236 -24.6865 36.4517 -24.6865 -42.2433 GPRESSAVG: 47422000 -19.9563 18.5432 35.73 20.3213 -11.2032 -22.0619 37.0606 -23.7793 -41.9253 TIMING: 47422000 CPU: 41985.8, 0.00851141/step Wall: 41985.8, 0.00851141/step, 6.09511 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47422000 1907.6516 10450.8444 6834.6529 84.9692 -67708.6753 -531.5432 0.0000 0.0000 21970.0157 -26992.0846 310.5173 -48962.1003 -26830.9684 311.1561 -239.3380 -204.2538 311834.9316 -25.0563 -24.3616 LDB: ============= START OF LOAD BALANCING ============== 41990.3 LDB: ============== END OF LOAD BALANCING =============== 41990.3 LDB: =============== DONE WITH MIGRATION ================ 41990.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41990.6 LDB: Largest compute 2882 load 0.042245 is 14.1% of average load 0.299091 LDB: Average compute 0.010186 is 3.4% of average load 0.299091 LDB: TIME 41990.6 LOAD: AVG 0.299091 MAX 0.326083 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 41990.6 LOAD: AVG 0.299091 MAX 0.326083 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 41990.6 LOAD: AVG 0.299091 MAX 0.315075 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 41990.6 LDB: =============== DONE WITH MIGRATION ================ 41990.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47422500 -43.7456 74.6049 -337.825 74.6049 -60.3568 -195.025 -337.825 -195.025 -263.098 GPRESSURE: 47422500 -116.784 13.5805 -215.995 -126.078 -212.165 -229.204 -220.149 -112.423 15.0287 PRESSAVG: 47422500 -12.5445 50.5518 4.89011 50.5518 -17.0013 -23.1113 4.89011 -23.1113 -9.81227 GPRESSAVG: 47422500 -12.9002 50.8755 3.89778 49.8273 -18.6979 -24.3659 4.93754 -24.2035 -9.22268 TIMING: 47422500 CPU: 41990, 0.00855016/step Wall: 41990, 0.00855017/step, 6.12168 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47422500 1844.9518 10422.3955 6867.9974 81.4690 -67855.6617 -490.9034 0.0000 0.0000 22017.3470 -27112.4044 311.1863 -49129.7514 -26932.4599 310.3014 -122.4002 -104.6401 311550.6417 -13.1193 -13.6069 PRESSURE: 47423000 31.1729 497.614 -96.5424 497.614 198.438 -245.637 -96.5424 -245.637 -572.514 GPRESSURE: 47423000 13.0955 461.477 -184.294 581.644 212.086 -294.42 -92.1438 -304.961 -570.265 PRESSAVG: 47423000 46.9001 71.0374 -19.006 71.0374 -17.0152 -52.8965 -19.006 -52.8965 -1.40869 GPRESSAVG: 47423000 45.0985 72.3983 -19.7082 68.3488 -14.4677 -52.8081 -15.6907 -53.5761 -1.59972 TIMING: 47423000 CPU: 41994.3, 0.00847586/step Wall: 41994.3, 0.00847586/step, 6.0673 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47423000 1861.5126 10467.1432 6926.0419 102.4576 -67902.2484 -625.8215 0.0000 0.0000 22009.7295 -27161.1851 311.0786 -49170.9146 -26988.7164 310.6431 -114.3013 -115.0276 309901.4898 9.4921 9.6770 PRESSURE: 47423500 272.279 -125.862 15.5838 -125.862 90.9071 -198.673 15.5838 -198.673 378.841 GPRESSURE: 47423500 309.489 -165.193 124.625 92.867 -7.10297 -118.215 -35.6099 -154.428 446.437 PRESSAVG: 47423500 3.51316 59.5912 -1.98545 59.5912 31.5889 -3.77877 -1.98545 -3.77877 23.5523 GPRESSAVG: 47423500 4.24342 58.9148 -3.7256 60.9322 29.9334 -6.31615 -1.62213 -3.47603 22.2283 TIMING: 47423500 CPU: 41998.5, 0.00841709/step Wall: 41998.5, 0.00841709/step, 6.02406 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47423500 1839.6292 10352.5941 6888.0141 83.7932 -67805.9439 -739.8987 0.0000 0.0000 21885.9743 -27495.8376 309.3295 -49381.8120 -27317.5792 309.3399 247.3424 249.6079 310623.1493 19.5515 18.8017 LDB: ============= START OF LOAD BALANCING ============== 42003.8 LDB: ============== END OF LOAD BALANCING =============== 42003.8 LDB: =============== DONE WITH MIGRATION ================ 42003.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42004.2 LDB: Largest compute 1392 load 0.042275 is 14.1% of average load 0.300051 LDB: Average compute 0.010216 is 3.4% of average load 0.300051 LDB: TIME 42004.2 LOAD: AVG 0.300051 MAX 0.327471 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42004.2 LOAD: AVG 0.300051 MAX 0.327471 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42004.2 LOAD: AVG 0.300051 MAX 0.316433 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42004.2 LDB: =============== DONE WITH MIGRATION ================ 42004.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47424000 -514.594 -39.2702 81.2136 -39.2702 -667.9 329.899 81.2136 329.899 -665.584 GPRESSURE: 47424000 -697.404 130.595 49.1983 -158.321 -481.425 239.821 165.841 277.448 -596.403 PRESSAVG: 47424000 -2.98795 73.317 26.3193 73.317 21.8154 9.68853 26.3193 9.68853 -11.4248 GPRESSAVG: 47424000 -3.9779 71.1047 24.9029 76.4396 22.3403 8.39281 24.1541 9.02713 -9.57838 TIMING: 47424000 CPU: 42002.7, 0.00847468/step Wall: 42002.7, 0.00847467/step, 6.0641 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47424000 1916.5574 10277.0989 6903.6271 84.6871 -67861.7588 -698.2162 0.0000 0.0000 21859.4334 -27518.5710 308.9544 -49378.0045 -27347.3476 308.6944 -616.0259 -591.7442 311000.2347 2.4676 2.9280 PRESSURE: 47424500 263.18 126.679 36.3532 126.679 438.976 587.517 36.3532 587.517 -124.232 GPRESSURE: 47424500 370.767 209.857 2.50712 87.0575 499.875 344.872 -13.7614 635.669 -274.127 PRESSAVG: 47424500 -18.219 48.7384 18.1672 48.7384 2.76953 57.2883 18.1672 57.2883 -10.033 GPRESSAVG: 47424500 -16.0716 51.6598 18.2369 48.2211 0.211848 56.583 18.4361 56.6957 -11.3367 TIMING: 47424500 CPU: 42006.9, 0.00843325/step Wall: 42006.9, 0.00843325/step, 6.03329 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47424500 1898.9409 10342.2886 6899.3891 72.7053 -67965.9292 -433.9705 0.0000 0.0000 21969.1641 -27217.4117 310.5053 -49186.5757 -27045.1339 309.6079 192.6413 198.8383 311514.9549 -8.4941 -9.0655 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 -349.159 390.309 169.032 390.309 -49.8016 254.616 169.032 254.616 -43.3717 GPRESSURE: 47425000 -349.321 352.017 5.35334 256.536 3.53331 223.074 -53.6536 175.805 -41.974 PRESSAVG: 47425000 -19.1428 42.8973 43.2579 42.8973 63.0658 -2.42914 43.2579 -2.42914 10.1034 GPRESSAVG: 47425000 -20.1339 43.0456 43.037 40.6735 62.0227 -2.52264 41.5799 -3.46285 9.64722 TIMING: 47425000 CPU: 42011.1, 0.00841498/step Wall: 42011.1, 0.00841498/step, 6.01905 hours remaining, 3875.500000 MB of memory 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 1926.2783 10464.5241 6941.8045 72.2756 -67440.0050 -804.7114 0.0000 0.0000 22007.9285 -26831.9053 311.0532 -48839.8338 -26659.0994 311.9015 -147.4442 -129.2537 311218.5732 18.0088 17.1787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47425000 PRESSURE: 47425500 -305.582 116.93 471.66 116.93 428.805 -222.158 471.66 -222.158 -143.623 GPRESSURE: 47425500 -174.716 -15.0002 350.015 133.016 262.343 -176.873 110.034 158.87 -107.655 PRESSAVG: 47425500 -52.4485 -35.617 23.2967 -35.617 110.588 -3.62914 23.2967 -3.62914 6.00533 GPRESSAVG: 47425500 -51.9747 -35.1704 23.4516 -36.8925 107.406 -3.12233 23.8747 -1.54604 9.47187 TIMING: 47425500 CPU: 42015.3, 0.00841616/step Wall: 42015.3, 0.00841617/step, 6.01873 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47425500 1847.8342 10432.9419 6912.6759 92.2588 -67864.3841 -585.9541 0.0000 0.0000 22007.7897 -27156.8378 311.0512 -49164.6275 -26983.4686 311.1970 -6.7998 -6.6759 312251.9128 21.3815 21.6345 LDB: ============= START OF LOAD BALANCING ============== 42017.3 LDB: ============== END OF LOAD BALANCING =============== 42017.3 LDB: =============== DONE WITH MIGRATION ================ 42017.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42017.7 LDB: Largest compute 1392 load 0.042286 is 14.1% of average load 0.299461 LDB: Average compute 0.010185 is 3.4% of average load 0.299461 LDB: TIME 42017.7 LOAD: AVG 0.299461 MAX 0.324594 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42017.7 LOAD: AVG 0.299461 MAX 0.324594 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42017.7 LOAD: AVG 0.299461 MAX 0.315929 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42017.7 LDB: =============== DONE WITH MIGRATION ================ 42017.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47426000 57.6868 333.73 64.8641 333.73 -119.974 -17.7926 64.8641 -17.7926 -590.362 GPRESSURE: 47426000 -54.9037 117.804 -154.34 302.173 -60.4715 24.1631 -29.9777 -42.115 -560.59 PRESSAVG: 47426000 11.4121 -33.7753 -43.7278 -33.7753 7.20409 -1.46407 -43.7278 -1.46407 -14.7895 GPRESSAVG: 47426000 9.00076 -34.0318 -43.8582 -31.8507 8.58842 -0.185891 -44.7145 -2.46538 -15.5515 TIMING: 47426000 CPU: 42019.6, 0.00842166/step Wall: 42019.6, 0.00842166/step, 6.02149 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47426000 1881.4789 10378.6105 6888.5939 85.0462 -67725.4562 -595.8856 0.0000 0.0000 21901.0021 -27186.6102 309.5419 -49087.6123 -27014.7734 310.4810 -217.5498 -225.3218 312911.3230 1.2756 0.6792 PRESSURE: 47426500 -112.168 -80.6991 151.785 -80.6991 568.757 -1.32305 151.785 -1.32305 489.516 GPRESSURE: 47426500 -63.6513 -89.714 128.056 -148.499 596.18 -83.6124 164.009 82.3095 545.434 PRESSAVG: 47426500 -47.9773 32.1856 3.62897 32.1856 -22.6435 10.6924 3.62897 10.6924 5.79871 GPRESSAVG: 47426500 -48.0231 30.8121 4.1283 32.0347 -25.5356 10.6475 2.04271 8.25398 5.71397 TIMING: 47426500 CPU: 42023.8, 0.00846113/step Wall: 42023.8, 0.00846113/step, 6.04854 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47426500 1853.0959 10141.8046 6849.4858 93.7188 -67901.7765 -328.9440 0.0000 0.0000 22202.5120 -27090.1033 313.8034 -49292.6153 -26913.6756 310.9182 315.3679 359.3211 312203.1490 -21.6074 -22.6149 PRESSURE: 47427000 -142.623 86.3327 -267.274 86.3327 289.91 -300.153 -267.274 -300.153 -236.851 GPRESSURE: 47427000 -133.422 -147.945 -365.971 56.8161 238.205 -263.907 -275.46 -175.347 -122.573 PRESSAVG: 47427000 -103.611 -61.4179 31.5168 -61.4179 98.2986 5.11596 31.5168 5.11596 14.1966 GPRESSAVG: 47427000 -104.41 -62.2285 31.639 -62.2104 98.556 7.0667 31.5851 7.22793 13.8641 TIMING: 47427000 CPU: 42028, 0.00849793/step Wall: 42028, 0.00849793/step, 6.07366 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47427000 1925.0756 10407.3121 6931.4563 84.2095 -67620.0356 -607.2524 0.0000 0.0000 21947.9490 -26931.2854 310.2055 -48879.2344 -26753.6839 311.4149 -29.8545 -5.9300 312541.2023 2.9614 2.6700 LDB: ============= START OF LOAD BALANCING ============== 42030.9 LDB: ============== END OF LOAD BALANCING =============== 42030.9 LDB: =============== DONE WITH MIGRATION ================ 42030.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42031.2 LDB: Largest compute 145 load 0.043202 is 14.4% of average load 0.299570 LDB: Average compute 0.010219 is 3.4% of average load 0.299570 LDB: TIME 42031.2 LOAD: AVG 0.29957 MAX 0.331705 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42031.2 LOAD: AVG 0.29957 MAX 0.331705 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42031.2 LOAD: AVG 0.29957 MAX 0.315857 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42031.2 LDB: =============== DONE WITH MIGRATION ================ 42031.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47427500 243.618 10.7166 111.076 10.7166 -329.878 320.331 111.076 320.331 -295.089 GPRESSURE: 47427500 120.585 -79.1482 38.0396 31.0182 -312.761 418.469 -23.202 461.489 -212.908 PRESSAVG: 47427500 -13.5406 -0.0868763 10.6913 -0.0868763 13.0641 -10.3629 10.6913 -10.3629 -19.5219 GPRESSAVG: 47427500 -14.041 -0.596552 11.302 -0.449739 11.0656 -8.41694 11.6777 -13.3738 -20.7507 TIMING: 47427500 CPU: 42032.3, 0.00848204/step Wall: 42032.3, 0.00848204/step, 6.06112 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47427500 1895.0410 10330.7113 6912.7920 80.9507 -67772.4272 -520.6846 0.0000 0.0000 22005.3604 -27068.2564 311.0169 -49073.6169 -26893.3666 311.2064 -127.1161 -135.0280 311777.9183 -6.6661 -7.9087 PRESSURE: 47428000 225.944 508.979 215.958 508.979 598.563 187.464 215.958 187.464 31.6112 GPRESSURE: 47428000 443.138 427.659 372.724 169.771 500.227 198.03 118.297 168.941 6.50317 PRESSAVG: 47428000 14.6816 9.1402 -9.2729 9.1402 6.5884 20.7938 -9.2729 20.7938 9.68151 GPRESSAVG: 47428000 14.5063 9.87757 -9.49168 6.54171 3.86688 20.5856 -7.21707 20.6097 9.88238 TIMING: 47428000 CPU: 42036.5, 0.00848871/step Wall: 42036.5, 0.00848871/step, 6.06471 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47428000 1868.1260 10215.5256 6870.1707 86.4635 -67885.9017 -508.0910 0.0000 0.0000 21852.7764 -27500.9306 308.8603 -49353.7070 -27330.3030 309.9241 285.3726 316.6227 312616.4500 10.3172 9.4185 PRESSURE: 47428500 91.2576 310.156 412.014 310.156 43.8698 -52.7895 412.014 -52.7895 275.054 GPRESSURE: 47428500 70.3619 207.34 228.311 230.943 50.7415 67.0404 301.753 -91.4387 249.358 PRESSAVG: 47428500 -13.3364 -39.969 13.5553 -39.969 -1.00425 -50.1494 13.5553 -50.1494 -2.6884 GPRESSAVG: 47428500 -13.5014 -39.8686 12.614 -38.939 -3.06816 -49.5799 14.5474 -51.5417 -1.81656 TIMING: 47428500 CPU: 42040.8, 0.00847598/step Wall: 42040.8, 0.00847598/step, 6.05444 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47428500 1860.2062 10418.1883 6881.9397 86.3558 -67910.7740 -473.3813 0.0000 0.0000 21584.4759 -27552.9895 305.0682 -49137.4653 -27378.0833 308.7778 136.7270 123.4870 311933.0063 -5.6764 -6.1287 LDB: ============= START OF LOAD BALANCING ============== 42044.4 LDB: ============== END OF LOAD BALANCING =============== 42044.4 LDB: =============== DONE WITH MIGRATION ================ 42044.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42044.8 LDB: Largest compute 145 load 0.044033 is 14.7% of average load 0.298532 LDB: Average compute 0.010191 is 3.4% of average load 0.298532 LDB: TIME 42044.8 LOAD: AVG 0.298532 MAX 0.32217 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42044.8 LOAD: AVG 0.298532 MAX 0.32217 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42044.8 LOAD: AVG 0.298532 MAX 0.314759 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42044.8 LDB: =============== DONE WITH MIGRATION ================ 42044.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47429000 241.012 -74.1664 -156.084 -74.1664 -33.9802 -210.2 -156.084 -210.2 -317.68 GPRESSURE: 47429000 91.0235 -188.12 -66.5677 -79.7882 11.1504 -246.668 -309.49 -225.829 -170.288 PRESSAVG: 47429000 4.75789 -17.6773 -14.3077 -17.6773 -2.88396 -2.444 -14.3077 -2.444 -0.833942 GPRESSAVG: 47429000 4.85123 -17.6285 -13.1442 -17.9691 -2.23305 -2.92354 -12.2033 -1.47706 -2.39411 TIMING: 47429000 CPU: 42045, 0.00851916/step Wall: 42045, 0.00851915/step, 6.0841 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47429000 1862.8642 10393.4125 6897.7811 82.0099 -67833.6908 -564.4359 0.0000 0.0000 21771.0670 -27390.9920 307.7055 -49162.0590 -27220.7010 308.5688 -36.8829 -22.7047 311963.4813 0.3467 0.0747 PRESSURE: 47429500 289.05 -207.123 -78.5859 -207.123 397.172 407.142 -78.5859 407.142 694.169 GPRESSURE: 47429500 343.528 67.9866 -81.9387 -157.737 493.248 291.166 -105.684 238.168 609.524 PRESSAVG: 47429500 21.2354 -36.5761 99.0184 -36.5761 5.81877 17.6544 99.0184 17.6544 5.83429 GPRESSAVG: 47429500 21.4974 -35.609 100.426 -37.1186 7.15535 16.0048 99.7688 18.7005 5.43765 TIMING: 47429500 CPU: 42049.2, 0.00843019/step Wall: 42049.2, 0.00843019/step, 6.01939 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47429500 1885.4924 10277.4322 6851.3367 83.2181 -67866.5545 -446.7263 0.0000 0.0000 22030.9160 -27184.8855 311.3781 -49215.8015 -27015.4311 308.7802 460.1303 482.1002 310690.5083 10.9628 11.3635 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 105.701 -141.004 -133.792 -141.004 179.991 155.296 -133.792 155.296 32.4513 GPRESSURE: 47430000 191.435 143.277 -217.033 -66.891 197.55 311.557 -188.95 14.9696 1.75234 PRESSAVG: 47430000 -4.38851 -36.654 33.6102 -36.654 49.8459 6.32195 33.6102 6.32195 17.3301 GPRESSAVG: 47430000 -4.23327 -38.5408 32.5616 -35.9592 48.6654 4.73222 33.3677 8.66374 17.3362 TIMING: 47430000 CPU: 42053.4, 0.00842994/step Wall: 42053.4, 0.00842994/step, 6.01804 hours remaining, 3875.500000 MB of memory 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 1855.2485 10328.8831 6861.4582 89.4559 -67893.6074 -481.0882 0.0000 0.0000 22062.5515 -27177.0983 311.8252 -49239.6499 -26999.2829 310.3150 106.0475 130.2457 311231.8802 20.9292 20.5895 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47430000 LDB: ============= START OF LOAD BALANCING ============== 42057.9 LDB: ============== END OF LOAD BALANCING =============== 42057.9 LDB: =============== DONE WITH MIGRATION ================ 42057.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42058.3 LDB: Largest compute 1392 load 0.042383 is 14.1% of average load 0.300637 LDB: Average compute 0.010215 is 3.4% of average load 0.300637 LDB: TIME 42058.3 LOAD: AVG 0.300637 MAX 0.326654 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42058.3 LOAD: AVG 0.300637 MAX 0.326654 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42058.3 LOAD: AVG 0.300637 MAX 0.317025 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42058.3 LDB: =============== DONE WITH MIGRATION ================ 42058.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47430500 -13.0498 -429.866 -42.1123 -429.866 -84.9339 16.7305 -42.1123 16.7305 -39.698 GPRESSURE: 47430500 80.0139 -216.813 -43.581 -317.384 -84.4766 -133.298 115.091 138.524 12.3291 PRESSAVG: 47430500 2.07291 -77.2421 10.7268 -77.2421 5.06493 22.3037 10.7268 22.3037 -4.21682 GPRESSAVG: 47430500 1.1135 -76.7288 10.7872 -78.9097 6.63614 22.7705 10.4999 21.9572 -3.7135 TIMING: 47430500 CPU: 42057.7, 0.00847741/step Wall: 42057.7, 0.00847741/step, 6.05075 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47430500 1878.7474 10322.1842 6876.7754 86.6202 -67458.1714 -771.8195 0.0000 0.0000 21866.4401 -27199.2236 309.0534 -49065.6637 -27019.9865 310.0009 -45.8939 2.6221 311304.7689 0.9737 1.3454 PRESSURE: 47431000 -130.698 163.482 -177.816 163.482 -87.9751 187.988 -177.816 187.988 216.003 GPRESSURE: 47431000 -32.2907 321.188 14.8559 233.409 -91.2067 243.473 -47.8317 256.457 141.654 PRESSAVG: 47431000 -35.3429 -43.5578 41.3277 -43.5578 -8.53145 29.1917 41.3277 29.1917 2.52396 GPRESSAVG: 47431000 -33.9074 -42.8054 41.0493 -43.1103 -8.13737 30.8937 41.8009 29.9757 4.15564 TIMING: 47431000 CPU: 42061.9, 0.00836485/step Wall: 42061.9, 0.00836485/step, 5.96925 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47431000 1877.5865 10415.6999 6901.9458 72.6730 -67636.0900 -523.2916 0.0000 0.0000 21853.3953 -27038.0812 308.8691 -48891.4764 -26868.6877 310.1186 -0.8899 6.0523 312405.7258 -13.7835 -12.6297 PRESSURE: 47431500 -174.626 491.261 -227.831 491.261 51.5134 -189.687 -227.831 -189.687 -144.421 GPRESSURE: 47431500 -203.693 136.602 -389.534 474.504 -38.6765 -118.403 -73.6305 -279.633 58.8734 PRESSAVG: 47431500 -24.659 -8.21592 59.5132 -8.21592 -24.363 51.2133 59.5132 51.2133 4.14818 GPRESSAVG: 47431500 -24.9865 -11.603 60.1544 -5.94175 -23.2702 50.8355 60.7131 49.1158 2.82288 TIMING: 47431500 CPU: 42066.1, 0.00842528/step Wall: 42066.1, 0.00842528/step, 6.01121 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47431500 1848.7151 10385.0298 6860.3702 79.0970 -67576.9845 -683.5698 0.0000 0.0000 22106.2715 -26981.0707 312.4431 -49087.3422 -26806.4696 310.7067 -89.1778 -61.1652 311553.8406 -14.9580 -15.1446 LDB: ============= START OF LOAD BALANCING ============== 42071.4 LDB: ============== END OF LOAD BALANCING =============== 42071.4 LDB: =============== DONE WITH MIGRATION ================ 42071.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42071.8 LDB: Largest compute 145 load 0.043782 is 14.6% of average load 0.299340 LDB: Average compute 0.010227 is 3.4% of average load 0.299340 LDB: TIME 42071.8 LOAD: AVG 0.29934 MAX 0.321033 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42071.8 LOAD: AVG 0.29934 MAX 0.321033 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42071.8 LOAD: AVG 0.29934 MAX 0.315629 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42071.8 LDB: =============== DONE WITH MIGRATION ================ 42071.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47432000 -54.0803 -146.204 -104.833 -146.204 -677.675 425.307 -104.833 425.307 -499.831 GPRESSURE: 47432000 -81.145 -65.2526 -142.382 -230.634 -694.713 346.142 -176.567 262.465 -408.09 PRESSAVG: 47432000 -27.6635 32.6499 12.7921 32.6499 77.4366 10.5528 12.7921 10.5528 -31.4468 GPRESSAVG: 47432000 -26.6636 34.4414 12.0675 32.8921 78.5113 9.4417 11.77 12.1549 -31.8658 TIMING: 47432000 CPU: 42070.3, 0.00846506/step Wall: 42070.3, 0.00846506/step, 6.03841 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47432000 1848.6012 10387.6841 6916.7180 86.7333 -67782.7570 -611.9723 0.0000 0.0000 22088.2655 -27066.7273 312.1887 -49154.9928 -26887.4945 311.1975 -410.5287 -394.6494 312008.4242 6.1088 6.6606 PRESSURE: 47432500 -195.703 -364.294 -161.418 -364.294 137.406 -12.341 -161.418 -12.341 -294.168 GPRESSURE: 47432500 -196.73 -481.785 -233.435 -549.775 84.2078 -36.2441 -184.771 164.316 -248.89 PRESSAVG: 47432500 37.3964 -36.618 26.9458 -36.618 -23.4005 93.9426 26.9458 93.9426 4.1485 GPRESSAVG: 47432500 37.0698 -40.6484 24.0662 -36.6353 -25.818 95.2594 25.6811 92.0428 4.49613 TIMING: 47432500 CPU: 42074.5, 0.0084193/step Wall: 42074.5, 0.0084193/step, 6.0046 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47432500 1863.7654 10341.5272 6913.7331 87.8760 -67708.3925 -714.5460 0.0000 0.0000 22173.1064 -27042.9304 313.3878 -49216.0369 -26861.5886 311.2943 -117.4884 -120.4706 312233.0902 6.0481 5.2493 PRESSURE: 47433000 -213.194 -106.68 -139.905 -106.68 12.6619 -114.406 -139.905 -114.406 481.234 GPRESSURE: 47433000 -163.101 -231.168 -29.9049 -195.799 52.7664 -71.6162 -343.9 -115.929 467.295 PRESSAVG: 47433000 5.95642 -57.0159 0.0256885 -57.0159 -23.0743 -11.1155 0.0256885 -11.1155 -30.4323 GPRESSAVG: 47433000 6.25986 -55.3762 0.972912 -56.4143 -22.351 -9.87865 0.04456 -11.5418 -30.8309 TIMING: 47433000 CPU: 42078.7, 0.00844522/step Wall: 42078.7, 0.00844522/step, 6.02191 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47433000 1835.9044 10244.7840 6893.5730 92.4844 -67761.3592 -600.8995 0.0000 0.0000 22035.3696 -27260.1433 311.4410 -49295.5129 -27087.0658 309.9168 93.5672 118.9868 311402.1522 -15.8501 -15.6407 PRESSURE: 47433500 -378.521 -190.329 26.1532 -190.329 -83.0384 -37.9611 26.1532 -37.9611 -291.78 GPRESSURE: 47433500 -374.083 -254.339 89.3573 -189.492 -81.6689 -28.5267 -159.276 -91.741 -182.16 PRESSAVG: 47433500 -13.106 -31.7537 36.1855 -31.7537 55.7482 22.4378 36.1855 22.4378 16.143 GPRESSAVG: 47433500 -12.3578 -31.8728 37.4815 -30.0421 53.6009 20.3338 36.371 24.3578 14.8308 TIMING: 47433500 CPU: 42083, 0.00847207/step Wall: 42083, 0.00847207/step, 6.03988 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47433500 1844.1154 10263.3491 6882.1348 77.1950 -67360.6670 -760.0934 0.0000 0.0000 22165.4579 -26888.5081 313.2797 -49053.9660 -26708.2318 310.1949 -251.1131 -212.6375 311645.3095 19.5951 18.6913 LDB: ============= START OF LOAD BALANCING ============== 42085 LDB: ============== END OF LOAD BALANCING =============== 42085 LDB: =============== DONE WITH MIGRATION ================ 42085 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42085.3 LDB: Largest compute 1282 load 0.045696 is 15.3% of average load 0.298008 LDB: Average compute 0.010192 is 3.4% of average load 0.298008 LDB: TIME 42085.3 LOAD: AVG 0.298008 MAX 0.320564 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42085.3 LOAD: AVG 0.298008 MAX 0.320564 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42085.3 LOAD: AVG 0.298008 MAX 0.314315 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42085.3 LDB: =============== DONE WITH MIGRATION ================ 42085.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47434000 567.095 -452.698 -175.422 -452.698 411.93 -557.423 -175.422 -557.423 433.551 GPRESSURE: 47434000 476.165 -445.059 -140.54 -434.967 567.844 -583.846 -167.458 -476.046 464.651 PRESSAVG: 47434000 -54.9364 -93.8846 -81.2292 -93.8846 33.9108 -18.6004 -81.2292 -18.6004 -10.8374 GPRESSAVG: 47434000 -56.3115 -94.2393 -81.9966 -94.4269 33.8536 -18.062 -79.9807 -20.5591 -9.42618 TIMING: 47434000 CPU: 42087.2, 0.00845307/step Wall: 42087.2, 0.00845307/step, 6.02516 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47434000 1827.2358 10351.0898 6900.7882 87.2047 -67494.8399 -584.9424 0.0000 0.0000 22163.0121 -26750.4516 313.2451 -48913.4637 -26575.4830 311.4847 470.8586 502.8867 311585.2213 -10.6210 -10.6280 PRESSURE: 47434500 -478.705 202.806 31.8855 202.806 -322.531 22.4149 31.8855 22.4149 217.084 GPRESSURE: 47434500 -471.431 316.174 63.3057 277.327 -190.426 64.5358 111.139 -48.7325 115.094 PRESSAVG: 47434500 -6.52873 3.69892 6.90172 3.69892 -46.4861 11.3561 6.90172 11.3561 -8.07147 GPRESSAVG: 47434500 -6.4678 6.722 6.69044 4.16436 -44.5516 8.25763 5.36013 10.7526 -8.59643 TIMING: 47434500 CPU: 42091.4, 0.00847031/step Wall: 42091.4, 0.00847031/step, 6.03627 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47434500 1882.3160 10482.5169 6859.0706 77.1181 -67714.5361 -650.5118 0.0000 0.0000 21818.2152 -27245.8109 308.3718 -49064.0261 -27075.5539 311.2837 -194.7174 -182.2542 312160.7610 -20.3621 -19.8720 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 -45.4952 18.5921 -199.339 18.5921 2.28441 110.264 -199.339 110.264 -26.3879 GPRESSURE: 47435000 -95.8426 222.857 -220.37 -70.7382 -15.4826 166.177 -264.97 33.8082 94.7145 PRESSAVG: 47435000 -73.1578 -18.4871 -1.04564 -18.4871 51.3492 -28.6047 -1.04564 -28.6047 -6.94589 GPRESSAVG: 47435000 -72.9179 -17.0456 -2.35763 -19.437 51.7458 -26.6925 -2.09933 -30.6281 -8.82931 TIMING: 47435000 CPU: 42095.7, 0.00853616/step Wall: 42095.7, 0.00853616/step, 6.08201 hours remaining, 3875.500000 MB of memory 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 1871.9871 10397.5152 6822.2357 86.5548 -67854.3564 -528.6502 0.0000 0.0000 21809.3612 -27395.3527 308.2467 -49204.7138 -27228.5066 308.4831 -23.1996 -5.5369 312048.8842 -9.5848 -10.0005 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47435000 LDB: ============= START OF LOAD BALANCING ============== 42098.5 LDB: ============== END OF LOAD BALANCING =============== 42098.5 LDB: =============== DONE WITH MIGRATION ================ 42098.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42098.9 LDB: Largest compute 1260 load 0.042941 is 14.4% of average load 0.298249 LDB: Average compute 0.010203 is 3.4% of average load 0.298249 LDB: TIME 42098.9 LOAD: AVG 0.298249 MAX 0.320854 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42098.9 LOAD: AVG 0.298249 MAX 0.320854 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42098.9 LOAD: AVG 0.298249 MAX 0.314017 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42098.9 LDB: =============== DONE WITH MIGRATION ================ 42098.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47435500 -384.284 -67.485 -272.443 -67.485 -169.621 -65.6719 -272.443 -65.6719 208.955 GPRESSURE: 47435500 -211.115 -133.765 -95.4493 133.244 -212.505 -149.674 -96.7922 103.255 164.472 PRESSAVG: 47435500 12.576 24.3152 39.463 24.3152 -25.673 -32.3353 39.463 -32.3353 -43.0456 GPRESSAVG: 47435500 13.5372 22.1186 40.4343 24.4276 -27.5731 -31.853 38.5887 -31.5547 -42.1878 TIMING: 47435500 CPU: 42099.9, 0.00846391/step Wall: 42099.9, 0.00846391/step, 6.02936 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47435500 1888.1627 10278.9962 6879.6811 85.5300 -67815.7137 -652.7618 0.0000 0.0000 21844.6801 -27491.4254 308.7459 -49336.1055 -27328.7628 308.4506 -114.9831 -86.3826 310794.9257 -18.7142 -18.7413 PRESSURE: 47436000 -608.918 -157.156 121.666 -157.156 -290.786 -105.284 121.666 -105.284 -86.3909 GPRESSURE: 47436000 -508.031 -122.939 69.574 116.523 -350.175 -151.359 -42.5048 -45.2469 -142.782 PRESSAVG: 47436000 -21.318 0.578599 47.6872 0.578599 -10.7593 8.72897 47.6872 8.72897 -6.56066 GPRESSAVG: 47436000 -22.7714 0.793031 48.331 2.55643 -11.4407 8.32575 47.2453 9.88721 -4.00596 TIMING: 47436000 CPU: 42104.2, 0.00843556/step Wall: 42104.2, 0.00843556/step, 6.008 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47436000 1850.9589 10386.2175 6860.3957 82.5686 -67737.2472 -566.7914 0.0000 0.0000 21953.0060 -27170.8920 310.2769 -49123.8980 -27001.0144 308.8474 -328.6983 -333.6627 311991.6218 -12.8793 -12.7393 PRESSURE: 47436500 -484.951 178.491 -54.4122 178.491 36.6385 -65.7848 -54.4122 -65.7848 591.112 GPRESSURE: 47436500 -303.735 -4.36324 24.9715 247.018 150.259 49.8427 -63.9147 -236.196 323.511 PRESSAVG: 47436500 37.0934 -7.44748 4.76096 -7.44748 11.0384 -38.2495 4.76096 -38.2495 -28.2189 GPRESSAVG: 47436500 37.1627 -6.4373 5.63333 -9.10166 10.6871 -37.6192 6.6154 -38.6156 -26.916 TIMING: 47436500 CPU: 42108.4, 0.008428/step Wall: 42108.4, 0.008428/step, 6.00144 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47436500 1863.5453 10232.3506 6878.4107 80.5420 -67871.2139 -418.8241 0.0000 0.0000 21671.2646 -27563.9247 306.2949 -49235.1893 -27400.4928 309.0549 47.6001 56.6782 312410.6890 6.6376 6.9780 LDB: ============= START OF LOAD BALANCING ============== 42112 LDB: ============== END OF LOAD BALANCING =============== 42112 LDB: =============== DONE WITH MIGRATION ================ 42112 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42112.4 LDB: Largest compute 1414 load 0.042278 is 14.2% of average load 0.297949 LDB: Average compute 0.010173 is 3.4% of average load 0.297949 LDB: TIME 42112.4 LOAD: AVG 0.297949 MAX 0.327981 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42112.4 LOAD: AVG 0.297949 MAX 0.327981 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42112.4 LOAD: AVG 0.297949 MAX 0.314118 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42112.4 LDB: =============== DONE WITH MIGRATION ================ 42112.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47437000 -1028.12 95.1515 -2.39627 95.1515 -255.444 -17.8165 -2.39627 -17.8165 -484.394 GPRESSURE: 47437000 -799.482 50.8676 28.0926 114.898 -442.144 31.8333 46.1917 -55.5469 -450.494 PRESSAVG: 47437000 -14.669 4.47454 26.5968 4.47454 39.3452 -44.8182 26.5968 -44.8182 -23.7922 GPRESSAVG: 47437000 -14.4258 6.20568 27.6046 3.65071 39.8124 -44.0687 24.1188 -45.002 -22.1035 TIMING: 47437000 CPU: 42112.6, 0.00844199/step Wall: 42112.6, 0.00844199/step, 6.01023 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47437000 1898.9886 10252.4480 6940.4248 86.7550 -67652.7934 -660.0569 0.0000 0.0000 21744.6504 -27389.5834 307.3321 -49134.2338 -27219.3200 308.4604 -589.3180 -564.0399 312049.7125 0.2947 1.0944 PRESSURE: 47437500 198.646 57.0736 256.588 57.0736 205.127 180.673 256.588 180.673 599.122 GPRESSURE: 47437500 387.154 172.235 402.648 44.159 165.302 31.5382 453.292 294.962 556.979 PRESSAVG: 47437500 28.5451 30.2041 35.1901 30.2041 -54.88 -12.1594 35.1901 -12.1594 9.75045 GPRESSAVG: 47437500 28.605 28.9527 33.5373 31.3564 -55.221 -11.5438 36.6475 -11.7105 10.3243 TIMING: 47437500 CPU: 42116.8, 0.00847907/step Wall: 42116.8, 0.00847907/step, 6.03545 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47437500 1892.4972 10262.4174 6865.4020 87.0160 -67964.6210 -401.8079 0.0000 0.0000 22051.9692 -27207.1270 311.6757 -49259.0963 -27030.5088 308.9986 334.2980 369.8115 312879.3026 -5.5281 -5.4306 PRESSURE: 47438000 667.843 -222.641 -391.201 -222.641 496.903 139.198 -391.201 139.198 693.376 GPRESSURE: 47438000 652.789 -15.0366 -333.067 -401.346 644.059 -61.002 -348.514 73.6501 631.982 PRESSAVG: 47438000 -8.17647 -15.3985 -1.34713 -15.3985 -66.4118 -6.86911 -1.34713 -6.86911 9.61733 GPRESSAVG: 47438000 -6.86894 -13.6449 -5.30257 -16.6991 -65.5858 -8.62236 -3.08683 -5.55559 9.64614 TIMING: 47438000 CPU: 42121.1, 0.00847025/step Wall: 42121.1, 0.00847025/step, 6.02799 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47438000 1893.7394 10390.1259 6942.5845 73.5070 -67730.0657 -542.2020 0.0000 0.0000 21947.2930 -27025.0179 310.1962 -48972.3109 -26866.9445 310.7612 619.3739 642.9430 310267.8224 -21.6570 -20.9362 LDB: ============= START OF LOAD BALANCING ============== 42125.6 LDB: ============== END OF LOAD BALANCING =============== 42125.6 LDB: =============== DONE WITH MIGRATION ================ 42125.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42125.9 LDB: Largest compute 1260 load 0.043390 is 14.4% of average load 0.300380 LDB: Average compute 0.010250 is 3.4% of average load 0.300380 LDB: TIME 42125.9 LOAD: AVG 0.30038 MAX 0.324091 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42125.9 LOAD: AVG 0.30038 MAX 0.324091 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42125.9 LOAD: AVG 0.30038 MAX 0.316373 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42125.9 LDB: =============== DONE WITH MIGRATION ================ 42125.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47438500 546.672 148.554 -72.4013 148.554 1034.06 -53.5536 -72.4013 -53.5536 -451.488 GPRESSURE: 47438500 453.984 160.342 -228.529 11.7524 985.672 -83.8178 -3.33248 -114.989 -350.621 PRESSAVG: 47438500 78.5592 -64.0505 81.4008 -64.0505 -58.9309 27.0977 81.4008 27.0977 -7.28971 GPRESSAVG: 47438500 77.2791 -62.6983 81.7129 -63.4545 -57.5408 27.1945 82.1416 27.7452 -6.39961 TIMING: 47438500 CPU: 42125.3, 0.00846665/step Wall: 42125.3, 0.00846665/step, 6.02426 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47438500 1804.3912 10334.9407 6883.3312 87.6368 -67919.2358 -482.3919 0.0000 0.0000 21895.0290 -27396.2988 309.4575 -49291.3278 -27229.2365 309.8571 376.4135 363.0118 310176.3607 4.1129 4.4462 PRESSURE: 47439000 -245.553 161.391 -4.6871 161.391 -42.1155 -104.104 -4.6871 -104.104 -717.492 GPRESSURE: 47439000 -262.24 12.6965 12.573 -42.7664 -36.2523 -47.5785 -111.624 -78.0689 -612.692 PRESSAVG: 47439000 136.742 -47.557 2.65434 -47.557 -121.14 12.1605 2.65434 12.1605 2.8891 GPRESSAVG: 47439000 137.213 -48.3674 3.61807 -47.7039 -121.831 10.3307 2.95151 10.7445 3.25472 TIMING: 47439000 CPU: 42129.5, 0.00848042/step Wall: 42129.5, 0.00848042/step, 6.03288 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47439000 1827.4109 10261.7963 6859.4008 82.7218 -67809.8676 -631.1324 0.0000 0.0000 21866.2247 -27543.4455 309.0504 -49409.6702 -27370.8330 308.3286 -335.0537 -303.7280 310773.3737 6.1637 6.2123 PRESSURE: 47439500 126.734 120.004 -164.219 120.004 36.5992 411.164 -164.219 411.164 322.467 GPRESSURE: 47439500 80.6946 91.5648 -151.155 384.745 113.751 463.099 17.9634 111.427 346.803 PRESSAVG: 47439500 117.669 -5.48415 -41.412 -5.48415 -101.093 68.2447 -41.412 68.2447 11.1532 GPRESSAVG: 47439500 116.751 -4.1856 -40.3991 -4.36769 -101.934 67.304 -42.9605 68.7977 10.1924 TIMING: 47439500 CPU: 42133.8, 0.00844824/step Wall: 42133.8, 0.00844824/step, 6.00881 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47439500 1855.6605 10372.5151 6899.3795 85.9830 -67686.3971 -528.7376 0.0000 0.0000 22028.1203 -26973.4762 311.3386 -49001.5965 -26803.9442 310.4604 161.9334 180.4163 310394.5064 9.2431 8.3364 LDB: ============= START OF LOAD BALANCING ============== 42139.1 LDB: ============== END OF LOAD BALANCING =============== 42139.1 LDB: =============== DONE WITH MIGRATION ================ 42139.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42139.4 LDB: Largest compute 1106 load 0.043677 is 14.6% of average load 0.298661 LDB: Average compute 0.010186 is 3.4% of average load 0.298661 LDB: TIME 42139.4 LOAD: AVG 0.298661 MAX 0.321814 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42139.4 LOAD: AVG 0.298661 MAX 0.321814 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42139.4 LOAD: AVG 0.298661 MAX 0.314474 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42139.4 LDB: =============== DONE WITH MIGRATION ================ 42139.4 Info: useSync: 1 useProxySync: 0 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: 47440000 111.153 123.751 -44.5655 123.751 -291.96 245.271 -44.5655 245.271 266.801 GPRESSURE: 47440000 155.891 70.8291 -175.839 92.4192 -215.163 230.558 -133.83 188.11 216.763 PRESSAVG: 47440000 -35.1788 16.4798 56.9487 16.4798 -14.2685 -3.88516 56.9487 -3.88516 3.03252 GPRESSAVG: 47440000 -35.0706 14.9481 54.6854 17.4371 -15.2211 -4.87036 56.2224 -5.70614 4.24362 TIMING: 47440000 CPU: 42138, 0.00844222/step Wall: 42138, 0.00844222/step, 6.00336 hours remaining, 3875.500000 MB of memory 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 1859.2640 10331.6953 6868.4306 78.8975 -67584.1007 -506.3991 0.0000 0.0000 21985.4743 -26966.7382 310.7358 -48952.2125 -26788.7366 310.7719 28.6647 52.4969 313130.8159 -15.4716 -15.3494 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47440000 PRESSURE: 47440500 29.7557 161.358 -240.472 161.358 379.836 -394.87 -240.472 -394.87 442.515 GPRESSURE: 47440500 120.182 157.763 -282.871 31.8792 320.962 -260.239 -125.893 -408.718 473.761 PRESSAVG: 47440500 -17.2852 32.3511 -21.6214 32.3511 -10.4475 63.1829 -21.6214 63.1829 -14.1694 GPRESSAVG: 47440500 -17.9612 31.0338 -17.8595 31.5872 -11.3062 61.4273 -20.9224 64.0431 -13.6636 TIMING: 47440500 CPU: 42142.2, 0.00842205/step Wall: 42142.2, 0.00842205/step, 5.98784 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47440500 1910.0984 10559.8271 6938.5244 87.8378 -67438.9323 -536.0879 0.0000 0.0000 21883.7523 -26594.9802 309.2981 -48478.7325 -26420.0104 312.3785 284.0357 304.9681 311505.9981 -13.9674 -14.3103 PRESSURE: 47441000 -44.3389 -29.065 -316.965 -29.065 -708.265 -220.953 -316.965 -220.953 -453.466 GPRESSURE: 47441000 -92.3249 -22.2709 -411.198 -163.595 -615.529 -168.289 -148.706 -348.821 -520.38 PRESSAVG: 47441000 -27.728 51.4731 -83.508 51.4731 -58.1886 -32.8872 -83.508 -32.8872 35.3404 GPRESSAVG: 47441000 -27.8634 49.7462 -84.4324 53.4215 -56.9297 -33.753 -83.8943 -32.075 35.1323 TIMING: 47441000 CPU: 42146.4, 0.00837654/step Wall: 42146.4, 0.00837654/step, 5.95433 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47441000 1805.6519 10428.2186 6865.0070 81.8598 -67872.6861 -454.4514 0.0000 0.0000 22089.8900 -27056.5102 312.2116 -49146.4002 -26878.8333 311.9336 -402.0235 -409.4113 312138.9705 -16.8587 -16.5536 PRESSURE: 47441500 -634.288 162.178 313.775 162.178 215.395 -206.269 313.775 -206.269 -17.644 GPRESSURE: 47441500 -588.934 36.7068 235.964 179.355 229.914 -33.1696 546.41 -225.193 -69.2359 PRESSAVG: 47441500 -33.0546 50.3968 -35.5327 50.3968 17.7927 -9.17043 -35.5327 -9.17043 -4.40099 GPRESSAVG: 47441500 -32.449 52.8644 -34.5114 49.0355 18.2443 -7.60495 -34.6724 -11.0543 -5.27894 TIMING: 47441500 CPU: 42150.6, 0.00841237/step Wall: 42150.6, 0.00841237/step, 5.97863 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47441500 1919.1842 10417.7062 6876.9356 87.8531 -67706.0342 -743.4820 0.0000 0.0000 21939.7248 -27208.1123 310.0892 -49147.8371 -27035.5128 311.0593 -145.5125 -142.7519 311634.4412 -6.5543 -6.4945 LDB: ============= START OF LOAD BALANCING ============== 42152.6 LDB: ============== END OF LOAD BALANCING =============== 42152.6 LDB: =============== DONE WITH MIGRATION ================ 42152.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42152.9 LDB: Largest compute 1392 load 0.042007 is 14.0% of average load 0.300068 LDB: Average compute 0.010226 is 3.4% of average load 0.300068 LDB: TIME 42152.9 LOAD: AVG 0.300068 MAX 0.323581 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42152.9 LOAD: AVG 0.300068 MAX 0.323581 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42152.9 LOAD: AVG 0.300068 MAX 0.316434 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42152.9 LDB: =============== DONE WITH MIGRATION ================ 42152.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47442000 465.457 -110.839 -213.04 -110.839 302.771 197.937 -213.04 197.937 -369.712 GPRESSURE: 47442000 246.015 59.9666 -90.9703 -129.945 329.775 403.215 -79.3895 145.741 -204.023 PRESSAVG: 47442000 8.50922 0.892312 21.6012 0.892312 13.1035 2.95797 21.6012 2.95797 -2.07025 GPRESSAVG: 47442000 6.27289 0.918131 22.0457 1.11036 13.5111 3.09838 20.8325 0.179569 -0.188823 TIMING: 47442000 CPU: 42154.8, 0.00847783/step Wall: 42154.8, 0.00847783/step, 6.02397 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47442000 1821.9504 10387.3254 6844.6458 97.8978 -67699.9875 -689.9082 0.0000 0.0000 22002.2503 -27235.8259 310.9729 -49238.0762 -27055.7274 310.4906 132.8385 123.9221 312199.9605 6.5141 6.5317 PRESSURE: 47442500 738.921 -235.56 169.968 -235.56 -103.582 26.5461 169.968 26.5461 -148.498 GPRESSURE: 47442500 668.968 -144.089 216.233 -269.873 28.9035 68.882 73.6073 27.2349 -107.09 PRESSAVG: 47442500 9.22928 23.1556 -18.07 23.1556 -42.5003 -2.56528 -18.07 -2.56528 -10.0743 GPRESSAVG: 47442500 8.82604 24.1918 -20.1286 21.0909 -39.7331 -4.12501 -17.329 -1.65256 -9.6496 TIMING: 47442500 CPU: 42159.1, 0.00843366/step Wall: 42159.1, 0.00843366/step, 5.99141 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47442500 1860.5689 10227.7320 6897.4786 79.7689 -67734.1215 -578.3922 0.0000 0.0000 21867.7548 -27379.2105 309.0720 -49246.9653 -27208.8981 309.5246 162.2802 196.9271 310911.0807 -14.4485 -13.5189 PRESSURE: 47443000 -231.337 127.442 178.467 127.442 -310.222 85.259 178.467 85.259 190.995 GPRESSURE: 47443000 -199.984 255.033 112.775 142.591 -261.774 53.6195 121.998 -92.4553 182.283 PRESSAVG: 47443000 -19.715 29.6258 -10.7645 29.6258 -2.77197 -36.5341 -10.7645 -36.5341 3.96487 GPRESSAVG: 47443000 -20.0626 27.6527 -10.8466 32.8099 -5.55087 -37.0922 -10.6254 -35.6773 4.61586 TIMING: 47443000 CPU: 42163.2, 0.00836547/step Wall: 42163.2, 0.00836547/step, 5.94181 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47443000 1904.8991 10325.5905 6895.5009 99.6243 -67889.7542 -549.1588 0.0000 0.0000 22123.4894 -27089.8088 312.6865 -49213.2983 -26904.1967 310.2398 -116.8549 -93.1583 312353.6778 -6.1740 -6.9992 LDB: ============= START OF LOAD BALANCING ============== 42166 LDB: ============== END OF LOAD BALANCING =============== 42166 LDB: =============== DONE WITH MIGRATION ================ 42166 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42166.4 LDB: Largest compute 1260 load 0.045964 is 15.4% of average load 0.299346 LDB: Average compute 0.010195 is 3.4% of average load 0.299346 LDB: TIME 42166.4 LOAD: AVG 0.299346 MAX 0.323894 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42166.4 LOAD: AVG 0.299346 MAX 0.323894 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42166.4 LOAD: AVG 0.299346 MAX 0.315781 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42166.4 LDB: =============== DONE WITH MIGRATION ================ 42166.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47443500 31.8171 -268.617 -282.376 -268.617 6.32875 105.459 -282.376 105.459 58.3118 GPRESSURE: 47443500 -40.9573 -243.845 -213.971 -315.844 -32.0923 126.519 -244.212 -86.8579 178.225 PRESSAVG: 47443500 61.6284 25.02 -29.0846 25.02 -24.9786 14.1275 -29.0846 14.1275 11.1005 GPRESSAVG: 47443500 60.0891 24.8512 -27.3144 23.1571 -25.9997 14.5075 -27.4229 12.336 9.33675 TIMING: 47443500 CPU: 42167.5, 0.00843261/step Wall: 42167.5, 0.00843261/step, 5.98832 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47443500 1894.5929 10318.1406 6879.9853 82.6619 -67733.9247 -602.8139 0.0000 0.0000 22139.9471 -27021.4108 312.9191 -49161.3579 -26848.8725 311.2944 32.1526 35.0586 311984.3632 15.9168 14.4754 PRESSURE: 47444000 -610.058 252.95 -215.914 252.95 -36.7948 24.2662 -215.914 24.2662 -352.467 GPRESSURE: 47444000 -429.902 111.927 -304.239 262.886 -90.1651 -22.1336 -190.131 -33.6341 -399.02 PRESSAVG: 47444000 60.775 20.6971 -21.5328 20.6971 -42.1761 -28.7244 -21.5328 -28.7244 3.61779 GPRESSAVG: 47444000 59.7386 22.3981 -20.2242 21.5434 -42.8086 -30.2154 -18.1179 -29.0915 3.71129 TIMING: 47444000 CPU: 42171.7, 0.00848276/step Wall: 42171.7, 0.00848276/step, 6.02276 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47444000 1833.7180 10336.8420 6839.5779 73.2450 -67953.7173 -467.3156 0.0000 0.0000 22115.6249 -27222.0251 312.5753 -49337.6500 -27048.2796 311.3724 -333.1067 -306.3625 313491.7070 7.4056 6.8804 PRESSURE: 47444500 -112.334 -303.682 56.9603 -303.682 -649 -92.5375 56.9603 -92.5375 -61.2229 GPRESSURE: 47444500 -132.702 -262.76 49.767 -91.8617 -461.226 -18.6517 43.703 -148.114 -143.091 PRESSAVG: 47444500 10.8535 -16.5845 -3.91082 -16.5845 -71.7908 -31.4651 -3.91082 -31.4651 10.5056 GPRESSAVG: 47444500 10.4389 -17.3453 -6.32041 -18.9346 -71.3273 -27.6131 -4.14757 -29.9567 9.21481 TIMING: 47444500 CPU: 42175.9, 0.00847873/step Wall: 42175.9, 0.00847873/step, 6.01872 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47444500 1867.8291 10233.6461 6862.0788 85.4868 -67590.7750 -624.0747 0.0000 0.0000 21928.5234 -27237.2856 309.9309 -49165.8090 -27059.1859 310.8977 -274.1856 -245.6732 311998.2633 -16.8105 -17.2246 LDB: ============= START OF LOAD BALANCING ============== 42179.6 LDB: ============== END OF LOAD BALANCING =============== 42179.6 LDB: =============== DONE WITH MIGRATION ================ 42179.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42179.9 LDB: Largest compute 2939 load 0.040867 is 13.7% of average load 0.298349 LDB: Average compute 0.010209 is 3.4% of average load 0.298349 LDB: TIME 42179.9 LOAD: AVG 0.298349 MAX 0.322559 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42179.9 LOAD: AVG 0.298349 MAX 0.322559 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42179.9 LOAD: AVG 0.298349 MAX 0.314478 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42179.9 LDB: =============== DONE WITH MIGRATION ================ 42179.9 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 47445000 -69.9902 -500.142 163.453 -500.142 276.356 70.3663 163.453 70.3663 223.195 GPRESSURE: 47445000 50.5186 -438.446 173.429 -508.347 191.698 36.1256 226.035 39.3372 262.145 PRESSAVG: 47445000 27.5033 -32.4429 -52.767 -32.4429 -45.2452 -26.3991 -52.767 -26.3991 -4.63897 GPRESSAVG: 47445000 25.7659 -34.3554 -54.257 -33.1409 -46.433 -26.716 -52.4743 -26.2683 -4.63545 TIMING: 47445000 CPU: 42180.2, 0.00844291/step Wall: 42180.2, 0.00844291/step, 5.99212 hours remaining, 3875.500000 MB of memory 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 1885.3483 10433.0467 6873.5273 75.6117 -67899.1924 -526.7501 0.0000 0.0000 21847.7579 -27310.6506 308.7894 -49158.4085 -27142.1006 309.8191 143.1867 168.1207 311916.9374 -7.4603 -8.4342 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47445000 PRESSURE: 47445500 360.75 437.783 144.748 437.783 -134.131 -39.87 144.748 -39.87 493.999 GPRESSURE: 47445500 260.903 368.965 139.278 262.389 141.806 85.1231 182.503 -36.1611 483.356 PRESSAVG: 47445500 51.5357 -6.06816 -37.7444 -6.06816 -36.8227 -44.3843 -37.7444 -44.3843 8.52752 GPRESSAVG: 47445500 52.6809 -6.66312 -37.7539 -6.87507 -39.2165 -43.0895 -36.9318 -43.0636 7.96319 TIMING: 47445500 CPU: 42184.4, 0.00840648/step Wall: 42184.4, 0.00840648/step, 5.9651 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47445500 1824.3113 10294.0977 6864.8361 83.5615 -68150.3085 -281.8512 0.0000 0.0000 22000.9485 -27364.4045 310.9545 -49365.3531 -27193.1711 310.0604 240.2058 295.3550 309930.4940 7.7469 7.1425 PRESSURE: 47446000 471.284 341.12 119.12 341.12 -259.628 198.548 119.12 198.548 189.978 GPRESSURE: 47446000 370.796 360.363 61.9737 364.918 -320.918 261.343 88.2747 97.1549 384.411 PRESSAVG: 47446000 55.3667 10.5556 -17.9834 10.5556 -75.1459 43.9921 -17.9834 43.9921 34.6502 GPRESSAVG: 47446000 57.126 9.63577 -17.0234 8.9899 -76.828 44.8453 -16.8413 46.7343 34.1484 TIMING: 47446000 CPU: 42188.6, 0.00840716/step Wall: 42188.6, 0.00840716/step, 5.96441 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47446000 1841.5115 10271.6797 6921.3790 92.3995 -67796.8196 -399.4814 0.0000 0.0000 21963.9066 -27105.4247 310.4310 -49069.3313 -26930.9309 309.9126 133.8778 144.7629 312133.5086 4.9570 4.8155 LDB: ============= START OF LOAD BALANCING ============== 42193.1 LDB: ============== END OF LOAD BALANCING =============== 42193.1 LDB: =============== DONE WITH MIGRATION ================ 42193.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42193.4 LDB: Largest compute 145 load 0.042951 is 14.4% of average load 0.299151 LDB: Average compute 0.010201 is 3.4% of average load 0.299151 LDB: TIME 42193.4 LOAD: AVG 0.299151 MAX 0.319952 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42193.4 LOAD: AVG 0.299151 MAX 0.319952 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42193.4 LOAD: AVG 0.299151 MAX 0.314954 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42193.4 LDB: =============== DONE WITH MIGRATION ================ 42193.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47446500 -652.861 -121.001 145.638 -121.001 104.085 -369.346 145.638 -369.346 -245.228 GPRESSURE: 47446500 -539.196 135.006 130.853 -243.314 130.796 -389.359 -218.681 -362.127 -315.902 PRESSAVG: 47446500 30.5105 36.4703 -47.7177 36.4703 -71.6006 -12.8175 -47.7177 -12.8175 -15.1428 GPRESSAVG: 47446500 29.3243 34.9786 -47.8123 34.9864 -69.8028 -14.0114 -49.2809 -14.7754 -15.9176 TIMING: 47446500 CPU: 42192.8, 0.00848804/step Wall: 42192.8, 0.00848804/step, 6.02061 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47446500 1856.5909 10323.9584 6924.6067 83.4962 -67809.7970 -592.9618 0.0000 0.0000 21960.5557 -27253.5509 310.3836 -49214.1066 -27076.4240 310.6356 -264.6680 -241.4342 312045.2289 -18.7443 -18.7987 PRESSURE: 47447000 304.626 335.753 8.99934 335.753 594.278 236.926 8.99934 236.926 522.997 GPRESSURE: 47447000 263.2 178.28 33.3698 389.712 587.046 428.608 -104.711 210.237 679.537 PRESSAVG: 47447000 35.3176 10.7114 -39.1176 10.7114 21.4155 27.0983 -39.1176 27.0983 -13.028 GPRESSAVG: 47447000 37.9589 10.3031 -40.9241 10.9572 21.3475 28.8962 -39.3195 24.4519 -13.057 TIMING: 47447000 CPU: 42197, 0.00840067/step Wall: 42197, 0.00840067/step, 5.95747 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47447000 1906.2760 10374.6866 6889.9385 83.4373 -67997.1326 -406.4551 0.0000 0.0000 21950.9581 -27198.2911 310.2480 -49149.2492 -27035.2784 311.1854 473.9668 509.9277 311255.9694 14.5684 15.4164 PRESSURE: 47447500 334.782 46.8976 237.315 46.8976 131.137 413.417 237.315 413.417 -278.216 GPRESSURE: 47447500 258.166 -83.502 357.993 259.797 122.442 278.178 162.759 217.321 -185.554 PRESSAVG: 47447500 57.4304 -67.158 10.3673 -67.158 -29.3903 -2.57859 10.3673 -2.57859 25.0175 GPRESSAVG: 47447500 58.0942 -67.5431 11.8538 -67.0184 -28.8553 -1.77118 11.4632 -2.15239 24.9018 TIMING: 47447500 CPU: 42201.2, 0.00840149/step Wall: 42201.2, 0.00840149/step, 5.95689 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47447500 1849.7405 10280.4331 6931.7188 91.3442 -67684.1415 -593.3960 0.0000 0.0000 21905.4951 -27218.8058 309.6054 -49124.3008 -27047.5433 310.3123 62.5673 65.0182 310864.6356 17.6859 18.0469 LDB: ============= START OF LOAD BALANCING ============== 42206.5 LDB: ============== END OF LOAD BALANCING =============== 42206.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42206.5 LDB: ============= START OF LOAD BALANCING ============== 42206.9 LDB: Largest compute 1392 load 0.044478 is 14.8% of average load 0.299709 LDB: Average compute 0.010212 is 3.4% of average load 0.299709 LDB: TIME 42206.9 LOAD: AVG 0.299709 MAX 0.320359 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42206.9 LOAD: AVG 0.299709 MAX 0.320359 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42206.9 LOAD: AVG 0.299709 MAX 0.315732 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42206.9 LDB: =============== DONE WITH MIGRATION ================ 42206.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47448000 573.621 19.1346 306.301 19.1346 232.876 246.144 306.301 246.144 849.53 GPRESSURE: 47448000 690.782 -165.752 342.971 -43.1236 293.274 333.141 235.246 369.711 709.431 PRESSAVG: 47448000 89.7746 -28.6243 -21.5922 -28.6243 -55.2389 -17.8902 -21.5922 -17.8902 1.34881 GPRESSAVG: 47448000 88.9843 -29.0396 -22.825 -26.6041 -55.4565 -18.4691 -19.834 -16.9361 -1.07399 TIMING: 47448000 CPU: 42205.4, 0.00842054/step Wall: 42205.4, 0.00842054/step, 5.96922 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47448000 1905.6344 10349.0940 6932.9790 83.6123 -67875.6699 -496.1356 0.0000 0.0000 21916.7106 -27183.7752 309.7639 -49100.4858 -27013.7856 310.5591 552.0088 564.4955 310226.4849 11.9615 10.8179 PRESSURE: 47448500 -160.307 9.04432 132.088 9.04432 422.659 164.816 132.088 164.816 426.576 GPRESSURE: 47448500 145.268 53.9362 247.371 -54.6735 242.441 179.863 -44.3062 172.97 438.156 PRESSAVG: 47448500 25.0759 25.1959 -91.9424 25.1959 -67.3574 29.3162 -91.9424 29.3162 4.00078 GPRESSAVG: 47448500 24.9971 26.202 -90.5016 23.6706 -66.8218 28.0122 -95.4501 29.1327 4.30274 TIMING: 47448500 CPU: 42209.7, 0.00847563/step Wall: 42209.7, 0.00847563/step, 6.0071 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47448500 1867.8815 10387.8719 6874.7150 90.9598 -68005.2663 -479.6394 0.0000 0.0000 21752.1551 -27511.3224 307.4382 -49263.4775 -27342.2161 309.4350 229.6428 275.2884 311753.7125 -12.7602 -12.5073 PRESSURE: 47449000 -271.8 -106.804 14.351 -106.804 -472.367 -51.5212 14.351 -51.5212 -13.0573 GPRESSURE: 47449000 -126.535 -300.007 126.982 -37.4549 -484.384 -118.81 -44.3449 -21.2708 -92.345 PRESSAVG: 47449000 32.7479 -24.9892 29.1161 -24.9892 -22.5224 54.2292 29.1161 54.2292 13.0837 GPRESSAVG: 47449000 31.0656 -26.0178 28.6017 -23.2024 -22.7487 55.1178 29.3546 54.2367 13.4877 TIMING: 47449000 CPU: 42213.9, 0.00842409/step Wall: 42213.9, 0.0084241/step, 5.96941 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47449000 1886.0304 10265.1390 6833.9044 76.6642 -67951.3026 -558.9466 0.0000 0.0000 21970.1279 -27478.3833 310.5189 -49448.5112 -27308.1588 308.2098 -252.4082 -234.4212 310024.6947 7.7697 7.2682 PRESSURE: 47449500 -361.234 86.9425 78.5733 86.9425 -54.6149 -171.07 78.5733 -171.07 -339.775 GPRESSURE: 47449500 -350.564 49.815 74.8542 242.573 -26.607 -158.352 231.33 -203.94 -288.133 PRESSAVG: 47449500 39.1425 -55.1726 43.0254 -55.1726 22.4946 64.4348 43.0254 64.4348 0.377081 GPRESSAVG: 47449500 39.4041 -54.7058 40.316 -57.2963 22.2775 64.4191 45.0648 65.0235 0.553849 TIMING: 47449500 CPU: 42218.1, 0.00841017/step Wall: 42218.1, 0.00841017/step, 5.95837 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47449500 1897.2020 10257.5879 6837.1092 84.3031 -68030.0159 -446.3410 0.0000 0.0000 21904.6666 -27495.4881 309.5937 -49400.1547 -27327.0544 308.4553 -251.8747 -221.7678 311540.5632 20.6714 20.7451 LDB: ============= START OF LOAD BALANCING ============== 42220 LDB: ============== END OF LOAD BALANCING =============== 42220 LDB: =============== DONE WITH MIGRATION ================ 42220 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42220.4 LDB: Largest compute 2970 load 0.043833 is 14.7% of average load 0.298558 LDB: Average compute 0.010220 is 3.4% of average load 0.298558 LDB: TIME 42220.4 LOAD: AVG 0.298558 MAX 0.331217 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42220.4 LOAD: AVG 0.298558 MAX 0.331217 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42220.4 LOAD: AVG 0.298558 MAX 0.314953 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42220.4 LDB: =============== DONE WITH MIGRATION ================ 42220.4 Info: useSync: 1 useProxySync: 0 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 -143.913 -258.29 -133.671 -258.29 -92.1056 290.922 -133.671 290.922 -434.659 GPRESSURE: 47450000 -153.849 -119.272 -72.94 -119.137 -69.3817 246.745 -252.405 423.996 -442.155 PRESSAVG: 47450000 28.289 -63.2333 55.8348 -63.2333 -44.558 -21.3583 55.8348 -21.3583 13.8492 GPRESSAVG: 47450000 28.9075 -64.2013 54.3225 -64.8503 -44.4372 -20.8715 56.0082 -21.3503 14.1446 TIMING: 47450000 CPU: 42222.3, 0.00843469/step Wall: 42222.3, 0.00843469/step, 5.97457 hours remaining, 3875.500000 MB of memory 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 1849.2853 10364.8163 6918.2358 84.3944 -67772.5023 -743.4838 0.0000 0.0000 21808.0380 -27491.2163 308.2280 -49299.2543 -27314.9558 308.3530 -223.5591 -221.7954 310079.2309 -0.8066 -0.4617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47450000 PRESSURE: 47450500 -393.945 -47.5056 37.2904 -47.5056 116.04 -124.427 37.2904 -124.427 -215.604 GPRESSURE: 47450500 -335.563 227.923 35.0031 -188.586 82.5357 -162.965 33.7774 -41.8236 -180.489 PRESSAVG: 47450500 -4.36871 9.55818 -79.1542 9.55818 7.10345 -3.61416 -79.1542 -3.61416 11.6677 GPRESSAVG: 47450500 -5.63765 8.79836 -81.0014 7.87184 7.37914 -3.93354 -78.2305 -2.20335 11.1962 TIMING: 47450500 CPU: 42226.5, 0.0084707/step Wall: 42226.5, 0.0084707/step, 5.9989 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47450500 1897.2742 10315.6469 6820.4172 78.8390 -67465.9203 -683.6542 0.0000 0.0000 21706.8320 -27330.5652 306.7976 -49037.3972 -27165.5679 308.6677 -164.5030 -144.5057 311989.6099 4.8008 4.3126 PRESSURE: 47451000 305.358 334.535 -393.349 334.535 118.709 248.249 -393.349 248.249 9.08864 GPRESSURE: 47451000 168.648 287.369 -175.843 211.726 240.882 250.497 -340.904 111.422 48.0999 PRESSAVG: 47451000 16.8542 25.9009 -32.3935 25.9009 -3.89975 10.7806 -32.3935 10.7806 28.8055 GPRESSAVG: 47451000 15.4556 23.8391 -31.5422 27.9486 -3.48369 9.88964 -32.5356 10.8179 26.8994 TIMING: 47451000 CPU: 42230.8, 0.00846311/step Wall: 42230.8, 0.00846311/step, 5.99235 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47451000 1833.2600 10291.4982 6876.4250 71.5794 -67795.0032 -524.9281 0.0000 0.0000 21948.2838 -27298.8849 310.2102 -49247.1687 -27124.8632 309.4777 144.3853 152.5433 311105.0115 13.9200 12.9571 LDB: ============= START OF LOAD BALANCING ============== 42233.6 LDB: ============== END OF LOAD BALANCING =============== 42233.6 LDB: =============== DONE WITH MIGRATION ================ 42233.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42233.9 LDB: Largest compute 145 load 0.046354 is 15.4% of average load 0.300240 LDB: Average compute 0.010236 is 3.4% of average load 0.300240 LDB: TIME 42233.9 LOAD: AVG 0.30024 MAX 0.329066 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42233.9 LOAD: AVG 0.30024 MAX 0.329066 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42233.9 LOAD: AVG 0.30024 MAX 0.315147 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42233.9 LDB: =============== DONE WITH MIGRATION ================ 42233.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47451500 131.79 356.213 -174.166 356.213 376.114 136.326 -174.166 136.326 419.445 GPRESSURE: 47451500 46.4008 242.794 -329.031 430.607 493.978 248.379 -97.2166 129.407 399.203 PRESSAVG: 47451500 -97.7655 14.1688 23.1702 14.1688 91.1316 32.2602 23.1702 32.2602 -17.0808 GPRESSAVG: 47451500 -98.7964 13.3775 22.4661 15.9482 91.3047 34.9481 23.6294 29.6554 -17.1593 TIMING: 47451500 CPU: 42235, 0.00846109/step Wall: 42235, 0.00846109/step, 5.98975 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47451500 1849.9974 10452.3525 6885.3560 80.2271 -67494.3128 -636.1311 0.0000 0.0000 21865.3899 -26997.1210 309.0386 -48862.5109 -26826.8940 310.0174 309.1164 313.1940 311121.7449 -7.9049 -8.2170 PRESSURE: 47452000 -575.887 -223.324 324.99 -223.324 -334.063 285.698 324.99 285.698 -918.631 GPRESSURE: 47452000 -471.807 -279.037 439.901 -162.37 -293.808 238.723 94.4897 255.841 -962.273 PRESSAVG: 47452000 -24.4923 7.48329 54.7739 7.48329 3.6937 12.966 54.7739 12.966 51.4122 GPRESSAVG: 47452000 -24.082 8.29306 56.958 7.66004 3.55667 11.4085 53.9245 13.4134 51.0842 TIMING: 47452000 CPU: 42239.2, 0.00851549/step Wall: 42239.2, 0.00851549/step, 6.02707 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47452000 1910.0068 10308.0362 6849.3567 85.0240 -67693.0164 -579.3085 0.0000 0.0000 21813.9194 -27305.9819 308.3111 -49119.9013 -27139.9541 310.1599 -609.5272 -575.9628 311997.1161 10.2046 10.1863 PRESSURE: 47452500 -190.029 -173.037 463.493 -173.037 -215.499 64.2255 463.493 64.2255 -202.925 GPRESSURE: 47452500 -116.599 -153.763 343.024 -92.1917 -213.31 59.2721 604.142 116.733 -227.467 PRESSAVG: 47452500 10.8338 -22.5293 -13.3933 -22.5293 -14.0632 36.1654 -13.3933 36.1654 -19.2975 GPRESSAVG: 47452500 10.5136 -23.5895 -15.5388 -23.445 -13.7261 36.5533 -14.6275 35.7454 -19.6842 TIMING: 47452500 CPU: 42243.5, 0.0084491/step Wall: 42243.5, 0.0084491/step, 5.97891 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47452500 1928.0445 10454.7293 6842.1005 83.8858 -67940.0628 -666.9121 0.0000 0.0000 21906.3584 -27391.8564 309.6176 -49298.2148 -27220.7792 310.2785 -202.8176 -185.7922 309988.2837 -7.5090 -7.6322 LDB: ============= START OF LOAD BALANCING ============== 42247.1 LDB: ============== END OF LOAD BALANCING =============== 42247.1 LDB: =============== DONE WITH MIGRATION ================ 42247.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42247.5 LDB: Largest compute 1282 load 0.044927 is 15.0% of average load 0.299693 LDB: Average compute 0.010253 is 3.4% of average load 0.299693 LDB: TIME 42247.5 LOAD: AVG 0.299693 MAX 0.320954 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42247.5 LOAD: AVG 0.299693 MAX 0.320954 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42247.5 LOAD: AVG 0.299693 MAX 0.31559 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42247.5 LDB: =============== DONE WITH MIGRATION ================ 42247.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47453000 1010.22 272.556 -79.5073 272.556 278.23 -270.425 -79.5073 -270.425 599.148 GPRESSURE: 47453000 876.222 350.264 10.7998 464.3 261.394 -95.1953 -76.7954 -299.38 776.078 PRESSAVG: 47453000 37.1431 -17.2411 -69.8125 -17.2411 24.5542 -20.2296 -69.8125 -20.2296 4.77909 GPRESSAVG: 47453000 36.6668 -16.9112 -70.1382 -16.3616 26.3993 -19.0455 -66.1389 -19.7836 5.01415 TIMING: 47453000 CPU: 42247.7, 0.00846657/step Wall: 42247.7, 0.00846657/step, 5.9901 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47453000 1865.8163 10413.6767 6824.8300 67.6424 -67936.9099 -518.4456 0.0000 0.0000 21786.9681 -27496.4219 307.9302 -49283.3900 -27321.6072 309.4676 629.1992 637.8980 309789.1534 22.1588 22.6934 PRESSURE: 47453500 76.876 64.2177 415.519 64.2177 241.483 24.8956 415.519 24.8956 -79.6065 GPRESSURE: 47453500 61.9006 68.9751 383.716 -120.296 293.034 -39.6874 223.848 217.646 -47.1976 PRESSAVG: 47453500 35.0579 -7.2691 19.7533 -7.2691 59.7268 32.1519 19.7533 32.1519 2.15607 GPRESSAVG: 47453500 34.3103 -8.36384 19.5585 -6.15835 60.6731 31.8025 20.1073 34.5155 3.87678 TIMING: 47453500 CPU: 42251.9, 0.00843121/step Wall: 42251.9, 0.00843121/step, 5.96391 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47453500 1881.1731 10493.4265 6810.8359 86.1770 -67619.0580 -765.5639 0.0000 0.0000 21885.8317 -27227.1777 309.3275 -49113.0094 -27050.3626 309.8416 79.5843 102.5791 310322.3058 32.3136 32.9534 PRESSURE: 47454000 499.769 176.46 149.317 176.46 631.216 105.833 149.317 105.833 -275.525 GPRESSURE: 47454000 431.159 36.9786 117.542 184.528 646.279 36.3484 206.675 303.958 -167.796 PRESSAVG: 47454000 30.55 39.8477 79.7006 39.8477 -11.7822 -17.5946 79.7006 -17.5946 15.1495 GPRESSAVG: 47454000 32.5644 40.0258 78.9372 41.9824 -14.812 -16.2508 79.2251 -18.1368 16.142 TIMING: 47454000 CPU: 42256.1, 0.00844123/step Wall: 42256.1, 0.00844123/step, 5.96983 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47454000 1882.5275 10300.6424 6920.8026 79.1231 -67748.3670 -637.7991 0.0000 0.0000 22025.4688 -27177.6017 311.3011 -49203.0705 -26999.8345 311.0919 285.1530 303.2142 310382.8859 11.3058 11.2981 LDB: ============= START OF LOAD BALANCING ============== 42260.6 LDB: ============== END OF LOAD BALANCING =============== 42260.6 LDB: =============== DONE WITH MIGRATION ================ 42260.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42261 LDB: Largest compute 1480 load 0.044687 is 14.9% of average load 0.300462 LDB: Average compute 0.010242 is 3.4% of average load 0.300462 LDB: TIME 42261 LOAD: AVG 0.300462 MAX 0.326595 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42261 LOAD: AVG 0.300462 MAX 0.326595 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42261 LOAD: AVG 0.300462 MAX 0.316727 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42261 LDB: =============== DONE WITH MIGRATION ================ 42261 Info: useSync: 1 useProxySync: 0 PRESSURE: 47454500 10.3862 163.404 -112.322 163.404 -749.03 1.70126 -112.322 1.70126 234.501 GPRESSURE: 47454500 -89.7315 177.991 -252.1 96.8285 -681.4 -122.57 226.867 89.4149 362.192 PRESSAVG: 47454500 -20.5228 53.3332 -3.97402 53.3332 45.0443 -24.0795 -3.97402 -24.0795 -2.1204 GPRESSAVG: 47454500 -23.7621 54.4181 -3.87747 53.6942 46.6774 -23.511 -4.01097 -23.043 -2.57617 TIMING: 47454500 CPU: 42260.4, 0.00843909/step Wall: 42260.4, 0.00843909/step, 5.96714 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47454500 1889.1144 10373.1078 6852.3715 88.3346 -67862.5556 -648.8276 0.0000 0.0000 21962.8624 -27345.5925 310.4162 -49308.4550 -27169.3735 309.2448 -168.0477 -136.3132 311081.1690 7.4670 6.7797 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 60.9962 -13.6778 -98.4441 -13.6778 -0.391998 415.442 -98.4441 415.442 407.236 GPRESSURE: 47455000 258.67 67.6008 -118.971 -109.193 -60.6847 544.334 -50.2308 417.85 278.683 PRESSAVG: 47455000 27.2751 -20.2186 5.08668 -20.2186 -51.6952 46.9162 5.08668 46.9162 6.18113 GPRESSAVG: 47455000 25.8069 -18.492 5.95474 -17.8349 -51.7826 47.2897 6.95533 46.5496 5.29457 TIMING: 47455000 CPU: 42264.6, 0.00843195/step Wall: 42264.6, 0.00843195/step, 5.96092 hours remaining, 3875.500000 MB of memory 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 1870.6844 10519.5282 6877.0496 91.9378 -67704.6905 -548.6854 0.0000 0.0000 21746.8789 -27147.2969 307.3636 -48894.1758 -26979.5839 310.4284 155.9468 158.8895 311242.2010 -6.0796 -6.8937 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47455000 PRESSURE: 47455500 -145.242 266.495 146.712 266.495 213.969 589.488 146.712 589.488 661.155 GPRESSURE: 47455500 66.1404 113.104 140.011 260.456 192.039 472.576 -16.2634 450.792 502.884 PRESSAVG: 47455500 88.6451 -24.9495 77.5707 -24.9495 -30.3999 68.6692 77.5707 68.6692 1.47574 GPRESSAVG: 47455500 88.0708 -25.3414 75.9886 -26.5971 -31.6286 67.7688 79.0851 70.1851 1.13056 TIMING: 47455500 CPU: 42268.8, 0.0083907/step Wall: 42268.8, 0.0083907/step, 5.93059 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47455500 1830.0376 10361.1820 6842.9465 81.7034 -67919.3252 -635.6874 0.0000 0.0000 22144.2641 -27294.8790 312.9801 -49439.1431 -27123.7989 311.0969 243.2941 253.6878 309130.9766 19.9070 19.1909 LDB: ============= START OF LOAD BALANCING ============== 42274.1 LDB: ============== END OF LOAD BALANCING =============== 42274.1 LDB: =============== DONE WITH MIGRATION ================ 42274.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42274.4 LDB: Largest compute 1260 load 0.043141 is 14.4% of average load 0.299572 LDB: Average compute 0.010244 is 3.4% of average load 0.299572 LDB: TIME 42274.4 LOAD: AVG 0.299572 MAX 0.319843 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42274.4 LOAD: AVG 0.299572 MAX 0.319843 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42274.4 LOAD: AVG 0.299572 MAX 0.315993 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42274.4 LDB: =============== DONE WITH MIGRATION ================ 42274.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47456000 22.1112 273.969 -245.235 273.969 93.6894 409.721 -245.235 409.721 -466.445 GPRESSURE: 47456000 79.5522 277.964 -13.1488 239.862 122.541 480.782 -88.6138 90.711 -485.661 PRESSAVG: 47456000 -28.3188 5.41823 37.3052 5.41823 17.5987 23.3161 37.3052 23.3161 2.80863 GPRESSAVG: 47456000 -28.8751 5.95545 38.2193 3.10277 15.5084 23.5543 36.3159 22.6428 2.78481 TIMING: 47456000 CPU: 42273, 0.00842755/step Wall: 42273, 0.00842755/step, 5.95547 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47456000 1892.2464 10466.7618 6851.1564 87.9265 -67847.1312 -556.9542 0.0000 0.0000 21868.4068 -27237.5875 309.0812 -49105.9943 -27068.3946 310.4616 -116.8816 -94.5228 310842.0335 -2.6372 -3.5273 PRESSURE: 47456500 656.885 -95.5401 -81.5886 -95.5401 174.195 -298.683 -81.5886 -298.683 -280.901 GPRESSURE: 47456500 487.167 43.6382 -40.5596 -20.3634 254.488 -389.348 -251.166 -169.383 -182.301 PRESSAVG: 47456500 116.294 -25.4814 76.7836 -25.4814 -43.9015 -47.5661 76.7836 -47.5661 14.3794 GPRESSAVG: 47456500 113.925 -24.3125 75.9495 -23.1246 -42.5517 -46.5824 75.2408 -46.6933 13.894 TIMING: 47456500 CPU: 42277.2, 0.00838074/step Wall: 42277.2, 0.00838074/step, 5.92123 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47456500 1842.4836 10315.8345 6881.2063 86.5142 -67758.2199 -560.8747 0.0000 0.0000 22056.1815 -27136.8745 311.7352 -49193.0560 -26969.4917 311.4321 183.3929 186.4515 310708.1506 28.9241 28.4225 PRESSURE: 47457000 532.59 -130.086 -550.422 -130.086 -319.837 -432.147 -550.422 -432.147 311.61 GPRESSURE: 47457000 315.297 -226.239 -576.097 -134.778 -72.3563 -306.828 -582.865 -307.843 367.827 PRESSAVG: 47457000 21.0494 -28.9416 43.494 -28.9416 23.6209 -31.9277 43.494 -31.9277 20.061 GPRESSAVG: 47457000 21.2277 -29.3104 41.7025 -29.0527 23.0911 -31.0956 42.545 -32.6111 21.4916 TIMING: 47457000 CPU: 42281.4, 0.00842445/step Wall: 42281.4, 0.00842445/step, 5.95094 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47457000 1887.8204 10108.3231 6850.4777 82.6459 -68043.9756 -446.8503 0.0000 0.0000 21991.5469 -27570.0120 310.8217 -49561.5589 -27389.9197 310.3912 174.7877 203.5892 310682.5060 21.5771 21.9368 PRESSURE: 47457500 -333.004 59.1029 57.4815 59.1029 -116.4 -82.9942 57.4815 -82.9942 -511.381 GPRESSURE: 47457500 -332.98 84.3888 -84.356 119.505 -104.883 41.4707 84.687 -195.018 -490.999 PRESSAVG: 47457500 8.19291 -47.3019 -28.1967 -47.3019 10.5979 50.074 -28.1967 50.074 -40.3379 GPRESSAVG: 47457500 6.92068 -45.6806 -27.9341 -47.748 10.4169 50.5201 -27.2601 48.5062 -41.1237 TIMING: 47457500 CPU: 42285.6, 0.00843228/step Wall: 42285.6, 0.00843228/step, 5.9553 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47457500 1874.7399 10346.6317 6868.4796 84.2977 -68091.2652 -538.1882 0.0000 0.0000 21694.6073 -27760.6972 306.6248 -49455.3045 -27592.6807 307.8076 -320.2616 -309.6207 310248.0372 -7.1823 -7.9287 LDB: ============= START OF LOAD BALANCING ============== 42287.6 LDB: ============== END OF LOAD BALANCING =============== 42287.6 LDB: =============== DONE WITH MIGRATION ================ 42287.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42287.9 LDB: Largest compute 1282 load 0.042907 is 14.3% of average load 0.301063 LDB: Average compute 0.010241 is 3.4% of average load 0.301063 LDB: TIME 42287.9 LOAD: AVG 0.301063 MAX 0.320561 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42287.9 LOAD: AVG 0.301063 MAX 0.320561 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42287.9 LOAD: AVG 0.301063 MAX 0.317513 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42287.9 LDB: =============== DONE WITH MIGRATION ================ 42287.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47458000 -212.155 -99.4402 243.332 -99.4402 -743.604 26.7583 243.332 26.7583 -366.558 GPRESSURE: 47458000 -185.223 -241.463 170.641 -75.3562 -675.802 -10.0558 336.228 135.516 -464.921 PRESSAVG: 47458000 16.7803 -41.3417 13.9748 -41.3417 -12.5926 41.7038 13.9748 41.7038 21.3521 GPRESSAVG: 47458000 17.2553 -40.2934 14.1607 -41.5756 -12.2319 40.0235 16.0346 41.9543 21.2663 TIMING: 47458000 CPU: 42289.8, 0.00849829/step Wall: 42289.8, 0.00849829/step, 6.00074 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47458000 1932.2989 10501.0983 6845.4185 87.3346 -67712.8028 -849.7213 0.0000 0.0000 22051.9552 -27144.4185 311.6755 -49196.3737 -26972.2421 309.4620 -440.7723 -441.9821 309804.4162 8.5133 8.7633 PRESSURE: 47458500 -210.253 290.734 40.4638 290.734 -153.073 -193.039 40.4638 -193.039 46.6374 GPRESSURE: 47458500 -79.6798 450.477 75.5791 383.963 -192.902 -277.701 57.7113 -140.087 22.2654 PRESSAVG: 47458500 41.8428 0.685725 -13.0844 0.685725 4.31212 44.5099 -13.0844 44.5099 24.887 GPRESSAVG: 47458500 42.2944 0.822117 -12.6358 0.695002 5.09622 46.0582 -13.085 44.5012 25.7238 TIMING: 47458500 CPU: 42294.1, 0.00843588/step Wall: 42294.1, 0.00843588/step, 5.9555 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47458500 1861.9959 10351.1970 6872.0246 76.8602 -67671.5211 -741.0396 0.0000 0.0000 22122.9666 -27127.5164 312.6791 -49250.4830 -26949.8998 311.5816 -105.5629 -83.4389 310630.8768 23.6806 24.3715 PRESSURE: 47459000 89.5469 -118.412 -420.137 -118.412 -212.296 246.699 -420.137 246.699 176.752 GPRESSURE: 47459000 148.472 115.882 -257.328 -74.7251 -178.863 364.46 -357.064 110.723 146.825 PRESSAVG: 47459000 39.3849 15.2562 -4.03719 15.2562 -22.7524 15.5139 -4.03719 15.5139 -5.76963 GPRESSAVG: 47459000 38.0092 15.5894 -3.25675 14.9777 -22.4829 15.0378 -5.13006 17.2461 -6.40855 TIMING: 47459000 CPU: 42298.3, 0.00844447/step Wall: 42298.3, 0.00844448/step, 5.96039 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47459000 1872.8365 10404.8254 6895.0179 93.8770 -67711.5929 -772.6445 0.0000 0.0000 21842.5626 -27375.1180 308.7160 -49217.6806 -27208.1847 310.2486 18.0011 38.8114 309715.0329 3.6210 3.0393 LDB: ============= START OF LOAD BALANCING ============== 42301.1 LDB: ============== END OF LOAD BALANCING =============== 42301.1 LDB: =============== DONE WITH MIGRATION ================ 42301.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42301.4 LDB: Largest compute 1282 load 0.043267 is 14.4% of average load 0.300363 LDB: Average compute 0.010265 is 3.4% of average load 0.300363 LDB: TIME 42301.4 LOAD: AVG 0.300363 MAX 0.328154 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42301.4 LOAD: AVG 0.300363 MAX 0.328154 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42301.4 LOAD: AVG 0.300363 MAX 0.316067 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42301.4 LDB: =============== DONE WITH MIGRATION ================ 42301.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47459500 -213.561 376.073 250.883 376.073 -233.105 361.13 250.883 361.13 -253.938 GPRESSURE: 47459500 -319.024 252.511 229.038 265.167 -93.4466 308.403 117.853 419.761 -248.465 PRESSAVG: 47459500 -62.9454 24.3051 19.6245 24.3051 51.1605 57.432 19.6245 57.432 10.636 GPRESSAVG: 47459500 -60.8184 24.8453 18.7468 24.1665 51.7923 57.7084 20.4279 55.772 10.2602 TIMING: 47459500 CPU: 42302.5, 0.00844789/step Wall: 42302.5, 0.00844789/step, 5.96163 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47459500 1871.3540 10444.1751 6826.6393 83.6211 -67662.5122 -724.7684 0.0000 0.0000 21830.5752 -27330.9159 308.5465 -49161.4911 -27163.7845 309.8406 -233.5344 -220.3119 311894.6033 -0.3830 0.4113 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 5.71525 86.0168 286.551 86.0168 -91.81 287.014 286.551 287.014 59.1822 GPRESSURE: 47460000 -18.2745 327.576 223.483 92.0152 57.7517 396.269 94.3051 432.164 -28.7244 PRESSAVG: 47460000 -17.7583 12.2713 32.6745 12.2713 48.5356 31.5183 32.6745 31.5183 26.6254 GPRESSAVG: 47460000 -17.3883 12.6653 33.8742 13.5741 49.8134 31.0729 32.4208 33.7069 27.1553 TIMING: 47460000 CPU: 42306.8, 0.008518/step Wall: 42306.8, 0.008518/step, 6.00992 hours remaining, 3875.500000 MB of memory 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 1857.7986 10397.7809 6950.4524 80.9364 -67952.2790 -518.4975 0.0000 0.0000 21743.5794 -27440.2288 307.3170 -49183.8082 -27264.9331 309.4114 -8.9708 3.5842 311129.4984 19.1342 19.8602 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47460000 PRESSURE: 47460500 371.279 116.065 214.743 116.065 118.855 -76.2829 214.743 -76.2829 -120.318 GPRESSURE: 47460500 309.313 67.475 302.296 79.7474 157.879 -128.092 275.215 -38.0982 17.731 PRESSAVG: 47460500 16.1765 18.6817 16.6532 18.6817 24.9651 41.8489 16.6532 41.8489 32.1952 GPRESSAVG: 47460500 15.8925 16.8195 15.2229 16.7994 24.3935 40.6752 16.1133 43.7036 31.2255 TIMING: 47460500 CPU: 42311, 0.0084466/step Wall: 42311, 0.0084466/step, 5.95837 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47460500 1856.6395 10395.3937 6862.8331 88.7481 -68069.9091 -494.1638 0.0000 0.0000 22092.1017 -27268.3568 312.2429 -49360.4585 -27092.1999 310.3335 123.2718 161.6410 310161.6024 24.4456 23.8372 LDB: ============= START OF LOAD BALANCING ============== 42314.6 LDB: ============== END OF LOAD BALANCING =============== 42314.6 LDB: =============== DONE WITH MIGRATION ================ 42314.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42315 LDB: Largest compute 490 load 0.046738 is 15.6% of average load 0.299078 LDB: Average compute 0.010191 is 3.4% of average load 0.299078 LDB: TIME 42315 LOAD: AVG 0.299078 MAX 0.323569 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42315 LOAD: AVG 0.299078 MAX 0.323569 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42315 LOAD: AVG 0.299078 MAX 0.315499 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42315 LDB: =============== DONE WITH MIGRATION ================ 42315 Info: useSync: 1 useProxySync: 0 PRESSURE: 47461000 -228.738 196.326 124.893 196.326 -94.2988 258.541 124.893 258.541 -121.974 GPRESSURE: 47461000 -198.647 22.3383 303.128 259.515 -164.211 271.025 198.097 260.945 -39.4163 PRESSAVG: 47461000 27.6957 1.43568 93.4936 1.43568 25.319 74.4112 93.4936 74.4112 16.5358 GPRESSAVG: 47461000 25.84 1.78551 95.7819 0.314945 24.7702 74.6096 95.3183 71.3604 15.357 TIMING: 47461000 CPU: 42315.2, 0.00849695/step Wall: 42315.2, 0.00849695/step, 5.99271 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47461000 1889.0410 10184.6482 6869.2633 85.5354 -67711.8553 -683.8435 0.0000 0.0000 21999.4049 -27367.8059 310.9327 -49367.2108 -27188.7835 309.8423 -148.3369 -134.0914 311088.9119 23.1835 21.9891 PRESSURE: 47461500 -12.9201 112.916 -186.962 112.916 226.79 193.172 -186.962 193.172 512.613 GPRESSURE: 47461500 -77.2909 -64.5615 -82.7527 289.038 400.884 237.093 -204.648 156.375 474.614 PRESSAVG: 47461500 -56.2937 -63.1949 7.82491 -63.1949 -1.65387 3.46131 7.82491 3.46131 27.9969 GPRESSAVG: 47461500 -56.8788 -64.0318 10.3257 -61.8984 -1.07781 2.40966 6.89184 4.53461 27.6182 TIMING: 47461500 CPU: 42319.5, 0.00847141/step Wall: 42319.5, 0.00847141/step, 5.97352 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47461500 1908.6095 10306.1534 6920.0382 81.6844 -67778.8463 -647.2137 0.0000 0.0000 22094.4203 -27115.1542 312.2756 -49209.5745 -26946.1141 310.3137 242.1607 266.0692 311607.6688 -9.9836 -10.1128 PRESSURE: 47462000 748.56 -309.833 403.53 -309.833 259.41 234.922 403.53 234.922 -243.546 GPRESSURE: 47462000 633.988 -192.875 285.705 -136.349 395.179 23.2475 461.774 299.244 -231.656 PRESSAVG: 47462000 8.75102 13.6285 28.608 13.6285 3.6664 -17.4516 28.608 -17.4516 -3.59133 GPRESSAVG: 47462000 8.76658 13.6971 28.1417 12.7076 3.55561 -17.3092 27.8125 -18.7335 -0.975569 TIMING: 47462000 CPU: 42323.7, 0.00847527/step Wall: 42323.7, 0.00847527/step, 5.97507 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47462000 1841.1995 10332.2688 6899.0446 80.2469 -68140.6702 -431.6786 0.0000 0.0000 22070.1530 -27349.4359 311.9327 -49419.5889 -27172.8307 310.7799 254.8081 265.8367 309621.8396 2.9420 3.7822 LDB: ============= START OF LOAD BALANCING ============== 42328.2 LDB: ============== END OF LOAD BALANCING =============== 42328.2 LDB: =============== DONE WITH MIGRATION ================ 42328.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42328.6 LDB: Largest compute 468 load 0.042058 is 14.0% of average load 0.300046 LDB: Average compute 0.010231 is 3.4% of average load 0.300046 LDB: TIME 42328.6 LOAD: AVG 0.300046 MAX 0.320753 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42328.6 LOAD: AVG 0.300046 MAX 0.320753 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42328.6 LOAD: AVG 0.300046 MAX 0.316177 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42328.6 LDB: =============== DONE WITH MIGRATION ================ 42328.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47462500 -596.274 -93.7529 385.64 -93.7529 -354.269 -51.808 385.64 -51.808 81.0392 GPRESSURE: 47462500 -586.345 -152.358 215.449 -79.9228 -362.031 -145.186 184.93 -130.966 117.033 PRESSAVG: 47462500 -6.72328 -54.6741 40.6497 -54.6741 43.0784 28.5337 40.6497 28.5337 -27.2274 GPRESSAVG: 47462500 -6.10232 -55.1707 41.9435 -56.7268 42.8229 28.9149 41.5479 24.8329 -27.903 TIMING: 47462500 CPU: 42328, 0.00850674/step Wall: 42328, 0.00850674/step, 5.99607 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47462500 1879.5793 10317.4060 6882.0477 84.2003 -67959.5696 -613.3958 0.0000 0.0000 21884.4098 -27525.3221 309.3074 -49409.7319 -27358.6012 309.4737 -289.8346 -277.1142 310322.2007 3.0426 2.9392 PRESSURE: 47463000 -387.511 -337.564 -447.445 -337.564 -198.987 201.218 -447.445 201.218 230.232 GPRESSURE: 47463000 -383.858 -147.572 -538.568 -265.859 -145.224 93.2571 -135.122 139.225 236.319 PRESSAVG: 47463000 30.3697 -39.6077 31.2512 -39.6077 -86.8606 -24.7277 31.2512 -24.7277 -12.5089 GPRESSAVG: 47463000 32.1808 -39.7258 30.7955 -38.5071 -87.9776 -25.2804 29.9927 -22.8832 -11.7524 TIMING: 47463000 CPU: 42332.2, 0.00847105/step Wall: 42332.2, 0.00847106/step, 5.96974 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47463000 1925.7612 10171.5178 6855.4954 81.3072 -67807.1725 -750.3359 0.0000 0.0000 22032.4809 -27490.9459 311.4002 -49523.4268 -27318.8686 308.3013 -118.7554 -97.5876 310450.9340 -22.9999 -22.5164 PRESSURE: 47463500 93.3711 366.281 -170.599 366.281 -721.992 15.7489 -170.599 15.7489 304.981 GPRESSURE: 47463500 140.545 323.981 -78.3159 569.653 -509.259 181.982 -236.816 108.872 134.965 PRESSAVG: 47463500 1.40128 -20.0924 -74.9408 -20.0924 9.20471 58.1365 -74.9408 58.1365 22.6058 GPRESSAVG: 47463500 1.71042 -19.7522 -75.0451 -19.1934 10.7699 58.4515 -74.4634 56.7619 23.2388 TIMING: 47463500 CPU: 42336.4, 0.00847212/step Wall: 42336.4, 0.00847212/step, 5.96931 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47463500 1886.3238 10312.0532 6921.9263 86.4393 -67815.9761 -577.9305 0.0000 0.0000 21757.2509 -27429.9131 307.5102 -49187.1640 -27266.6162 309.1292 -107.8797 -77.9163 311373.3693 11.0706 11.9064 LDB: ============= START OF LOAD BALANCING ============== 42341.8 LDB: ============== END OF LOAD BALANCING =============== 42341.8 LDB: =============== DONE WITH MIGRATION ================ 42341.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42342.1 LDB: Largest compute 1282 load 0.044428 is 14.8% of average load 0.299220 LDB: Average compute 0.010248 is 3.4% of average load 0.299220 LDB: TIME 42342.2 LOAD: AVG 0.29922 MAX 0.325786 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42342.2 LOAD: AVG 0.29922 MAX 0.325786 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42342.2 LOAD: AVG 0.29922 MAX 0.315251 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42342.2 LDB: =============== DONE WITH MIGRATION ================ 42342.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47464000 -209.41 -574.128 -180.242 -574.128 180.816 95.0838 -180.242 95.0838 31.1727 GPRESSURE: 47464000 -138.141 -741.685 -76.1463 -416.307 269.097 -58.1425 49.9201 -17.8772 16.4172 PRESSAVG: 47464000 37.3613 -19.6902 16.1112 -19.6902 -59.0028 52.9212 16.1112 52.9212 6.56477 GPRESSAVG: 47464000 38.2662 -18.9081 17.3493 -23.6961 -57.6413 55.5867 16.5869 51.8662 5.61479 TIMING: 47464000 CPU: 42340.7, 0.00851857/step Wall: 42340.7, 0.00851857/step, 6.00086 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47464000 1866.1564 10362.4477 6849.3604 80.9564 -67786.3531 -650.3099 0.0000 0.0000 21853.4141 -27424.3280 308.8693 -49277.7421 -27264.5495 308.6740 0.8597 49.1241 309546.3642 -5.0256 -4.5868 PRESSURE: 47464500 729.583 123.623 -191.261 123.623 456.983 45.7567 -191.261 45.7567 34.2443 GPRESSURE: 47464500 653.256 231.729 -22.8009 -129.428 553.544 -33.0241 -316.197 57.0351 86.7811 PRESSAVG: 47464500 25.9122 -28.8404 6.8413 -28.8404 -18.0882 4.58687 6.8413 4.58687 -19.9987 GPRESSAVG: 47464500 24.8037 -28.3938 7.81235 -29.6273 -16.3448 5.99027 6.88641 2.01384 -20.0653 TIMING: 47464500 CPU: 42344.9, 0.00846135/step Wall: 42344.9, 0.00846135/step, 5.95938 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47464500 1849.8210 10455.5236 6891.4826 91.0771 -67704.9861 -668.6193 0.0000 0.0000 21832.2831 -27253.4178 308.5707 -49085.7010 -27076.0616 309.6271 406.9369 431.1939 308843.8546 -4.0582 -3.8688 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 -204.151 60.7827 265.484 60.7827 -86.2374 520.014 265.484 520.014 64.3726 GPRESSURE: 47465000 -215.968 -101.983 286.243 56.3703 -153.141 523.799 146.135 548.238 200.779 PRESSAVG: 47465000 -21.4076 -35.3134 -46.1845 -35.3134 -44.3566 28.5305 -46.1845 28.5305 -2.37436 GPRESSAVG: 47465000 -21.7601 -37.3695 -46.3141 -33.3185 -44.0809 29.0604 -45.7537 29.3404 -2.19171 TIMING: 47465000 CPU: 42349.2, 0.00846391/step Wall: 42349.2, 0.00846391/step, 5.96 hours remaining, 3875.500000 MB of memory 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 1858.6232 10421.8406 6852.0766 76.8755 -67847.1902 -649.8176 0.0000 0.0000 21872.9673 -27414.6246 309.1457 -49287.5919 -27246.3122 309.5295 -75.3386 -56.1100 310259.4813 -22.7129 -22.6776 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47465000 PRESSURE: 47465500 346.32 129.059 88.2574 129.059 508.642 -233.752 88.2574 -233.752 -710.022 GPRESSURE: 47465500 395.136 171.223 202.906 20.8767 374.872 -202.145 -10.4783 -200.954 -576.072 PRESSAVG: 47465500 21.8704 -83.8638 52.8795 -83.8638 26.8152 78.1827 52.8795 78.1827 -0.573377 GPRESSAVG: 47465500 20.668 -84.2945 53.8476 -84.8393 28.5459 77.9758 50.8417 77.9778 -1.31278 TIMING: 47465500 CPU: 42353.4, 0.00853342/step Wall: 42353.4, 0.00853342/step, 6.00777 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47465500 1937.2727 10373.2157 6823.0100 77.6779 -67884.4582 -481.1645 0.0000 0.0000 21817.0827 -27337.3637 308.3558 -49154.4464 -27167.0349 309.3251 48.3134 64.6452 311287.2752 16.0374 15.9671 LDB: ============= START OF LOAD BALANCING ============== 42355.4 LDB: ============== END OF LOAD BALANCING =============== 42355.4 LDB: =============== DONE WITH MIGRATION ================ 42355.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42355.7 LDB: Largest compute 3192 load 0.042503 is 14.2% of average load 0.299316 LDB: Average compute 0.010225 is 3.4% of average load 0.299316 LDB: TIME 42355.7 LOAD: AVG 0.299316 MAX 0.328402 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42355.7 LOAD: AVG 0.299316 MAX 0.328402 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42355.8 LOAD: AVG 0.299316 MAX 0.315646 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42355.8 LDB: =============== DONE WITH MIGRATION ================ 42355.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47466000 -78.8095 -242.591 -22.9238 -242.591 -544.499 -75.9645 -22.9238 -75.9645 -324.298 GPRESSURE: 47466000 -54.9791 -364.543 180.846 -296.338 -669.809 -77.8931 -85.0849 48.7508 -242.417 PRESSAVG: 47466000 12.3081 -93.5723 -5.60868 -93.5723 -3.47689 -7.58259 -5.60868 -7.58259 -5.57834 GPRESSAVG: 47466000 12.6884 -93.7102 -5.06979 -93.061 -3.62225 -8.20879 -3.74139 -8.29082 -4.65561 TIMING: 47466000 CPU: 42357.7, 0.00846536/step Wall: 42357.7, 0.00846536/step, 5.95867 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47466000 1894.7974 10334.7166 6854.4277 78.3843 -67670.0057 -630.9317 0.0000 0.0000 21910.2377 -27228.3736 309.6725 -49138.6113 -27057.7899 309.8799 -315.8688 -322.4017 312217.2247 1.0843 1.4702 PRESSURE: 47466500 -296.406 -250.206 160.356 -250.206 -685.863 505.227 160.356 505.227 36.0005 GPRESSURE: 47466500 -259.624 -399.472 226.702 -226.346 -697.754 209.424 -20.5195 635.037 -10.2602 PRESSAVG: 47466500 4.49046 -72.7955 44.6669 -72.7955 -10.624 13.4869 44.6669 13.4869 -0.878549 GPRESSAVG: 47466500 5.54238 -71.7158 46.2449 -73.7504 -11.5592 13.0788 42.9315 12.8099 -1.74009 TIMING: 47466500 CPU: 42361.9, 0.00848533/step Wall: 42361.9, 0.00848533/step, 5.97155 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47466500 1932.7457 10257.3698 6879.7710 81.9770 -67802.0324 -645.4687 0.0000 0.0000 22090.3405 -27205.2972 312.2180 -49295.6376 -27029.4485 310.4977 -315.4228 -322.5463 311306.4528 -2.3374 -2.5856 PRESSURE: 47467000 370.477 39.8954 -216.025 39.8954 -1007.98 353.546 -216.025 353.546 -374.03 GPRESSURE: 47467000 288.489 -47.7679 -141.641 63.1376 -711.801 184.464 -181.125 187.183 -492.184 PRESSAVG: 47467000 75.78 -40.3677 32.8303 -40.3677 -20.5485 51.3746 32.8303 51.3746 -18.3243 GPRESSAVG: 47467000 76.6367 -42.1381 33.2339 -40.4979 -20.1283 52.4619 33.5133 52.9517 -18.914 TIMING: 47467000 CPU: 42366.1, 0.0084264/step Wall: 42366.1, 0.0084264/step, 5.92891 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47467000 1827.0809 10374.0302 6868.5603 86.8681 -67633.0397 -740.7613 0.0000 0.0000 21821.0491 -27396.2124 308.4119 -49217.2615 -27226.1612 310.1837 -337.1773 -305.1654 310509.2196 12.3024 12.5314 LDB: ============= START OF LOAD BALANCING ============== 42368.9 LDB: ============== END OF LOAD BALANCING =============== 42368.9 LDB: =============== DONE WITH MIGRATION ================ 42368.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42369.3 LDB: Largest compute 248 load 0.043821 is 14.6% of average load 0.300028 LDB: Average compute 0.010248 is 3.4% of average load 0.300028 LDB: TIME 42369.3 LOAD: AVG 0.300028 MAX 0.32407 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42369.3 LOAD: AVG 0.300028 MAX 0.32407 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42369.3 LOAD: AVG 0.300028 MAX 0.316282 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42369.3 LDB: =============== DONE WITH MIGRATION ================ 42369.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47467500 381.188 -68.9355 122.157 -68.9355 226.788 455.685 122.157 455.685 209.253 GPRESSURE: 47467500 317.21 -51.9505 189.543 -34.5118 312.38 417.732 122.779 189.495 254.796 PRESSAVG: 47467500 65.9426 -34.105 45.1176 -34.105 -16.8822 29.2748 45.1176 29.2748 -1.88751 GPRESSAVG: 47467500 66.5724 -34.2922 44.4739 -33.2914 -15.969 28.6031 46.4916 29.9366 -2.86052 TIMING: 47467500 CPU: 42370.4, 0.00850287/step Wall: 42370.4, 0.00850287/step, 5.98153 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47467500 1866.4352 10397.3855 6937.8366 84.2138 -67604.3063 -679.7847 0.0000 0.0000 21872.2935 -27125.9265 309.1362 -48998.2200 -26960.6602 309.4579 272.4096 294.7953 310665.6724 15.7243 15.9143 PRESSURE: 47468000 -71.75 -244.749 180.49 -244.749 -120.263 197.926 180.49 197.926 -6.52152 GPRESSURE: 47468000 -170.844 -266.502 102.333 -106.229 57.048 345.165 101.87 380.848 11.9839 PRESSAVG: 47468000 51.5491 -35.4187 91.2476 -35.4187 -57.9359 -35.0046 91.2476 -35.0046 -20.1723 GPRESSAVG: 47468000 49.9996 -35.8623 92.4785 -34.2741 -57.2403 -35.03 89.1292 -35.1105 -19.7172 TIMING: 47468000 CPU: 42374.6, 0.00843669/step Wall: 42374.6, 0.00843669/step, 5.9338 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47468000 1830.7384 10355.9848 6902.5835 86.6199 -67563.9076 -796.2037 0.0000 0.0000 22082.0794 -27102.1054 312.1012 -49184.1847 -26935.5451 309.8587 -66.1783 -33.9373 310631.7457 -8.8530 -8.9859 PRESSURE: 47468500 -476.814 -44.4736 -117.808 -44.4736 -396.348 59.9689 -117.808 59.9689 -435.809 GPRESSURE: 47468500 -593.213 -308.818 -214.048 -110.375 -237.316 -54.7513 -68.4131 299.419 -418.19 PRESSAVG: 47468500 44.3323 -54.4311 21.2925 -54.4311 -51.0806 31.391 21.2925 31.391 16.7036 GPRESSAVG: 47468500 42.8497 -53.2601 21.9353 -55.306 -50.7624 29.2054 21.9838 30.0732 15.8873 TIMING: 47468500 CPU: 42378.8, 0.00850189/step Wall: 42378.8, 0.00850189/step, 5.97848 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47468500 1862.3667 10395.4756 6876.8802 88.7343 -67701.2072 -745.5077 0.0000 0.0000 22011.3398 -27211.9183 311.1014 -49223.2581 -27041.7132 311.0973 -436.3237 -416.2396 309623.7478 3.3185 2.6582 LDB: ============= START OF LOAD BALANCING ============== 42382.5 LDB: ============== END OF LOAD BALANCING =============== 42382.5 LDB: =============== DONE WITH MIGRATION ================ 42382.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42382.8 LDB: Largest compute 490 load 0.044518 is 14.9% of average load 0.299686 LDB: Average compute 0.010226 is 3.4% of average load 0.299686 LDB: TIME 42382.8 LOAD: AVG 0.299686 MAX 0.324209 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42382.8 LOAD: AVG 0.299686 MAX 0.324209 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42382.8 LOAD: AVG 0.299686 MAX 0.316099 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42382.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42382.9 PRESSURE: 47469000 -277.887 -322.853 -223.806 -322.853 85.3325 225.026 -223.806 225.026 506.471 GPRESSURE: 47469000 -120.856 -140.136 -298.313 -320.606 94.8432 504.572 -310.759 73.7543 400.643 PRESSAVG: 47469000 3.37773 -7.84411 15.7263 -7.84411 -7.70084 -41.5328 15.7263 -41.5328 11.8369 GPRESSAVG: 47469000 4.07006 -7.30826 14.4871 -9.97407 -8.31169 -40.6986 15.0024 -39.7126 10.2993 TIMING: 47469000 CPU: 42383.1, 0.00847777/step Wall: 42383.1, 0.00847777/step, 5.96034 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47469000 1899.0440 10325.7523 6819.9862 74.2963 -67880.4355 -561.3084 0.0000 0.0000 22148.3481 -27174.3170 313.0378 -49322.6650 -26996.7930 311.0687 104.6389 124.8767 310635.8908 2.5046 2.0192 PRESSURE: 47469500 9.71087 106.969 -485.419 106.969 348.613 128.112 -485.419 128.112 722.676 GPRESSURE: 47469500 332.03 143.804 -394.924 97.3341 255.509 240.733 -309.9 -28.9617 529.425 PRESSAVG: 47469500 9.27283 -51.6674 20.2141 -51.6674 -55.2548 13.5023 20.2141 13.5023 -19.0074 GPRESSAVG: 47469500 9.55162 -53.5925 20.5965 -49.89 -55.0057 12.8266 16.5024 11.7474 -19.6004 TIMING: 47469500 CPU: 42387.3, 0.008442/step Wall: 42387.3, 0.00844201/step, 5.93403 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47469500 1894.9435 10247.2136 6867.6292 81.0029 -67804.6018 -511.0645 0.0000 0.0000 21923.6344 -27301.2428 309.8618 -49224.8771 -27131.8312 310.3635 360.3332 372.3216 311651.7742 -21.6631 -21.6848 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 107.279 191.184 482.14 191.184 -184.514 -142.258 482.14 -142.258 -794.05 GPRESSURE: 47470000 48.748 143.726 472.574 163.998 -150.829 -163.857 383.879 -156.522 -732.695 PRESSAVG: 47470000 43.2986 2.10276 28.1476 2.10276 -34.121 -10.4998 28.1476 -10.4998 16.8088 GPRESSAVG: 47470000 42.5557 3.21203 25.845 -1.1644 -35.7836 -11.5209 28.4183 -10.9014 18.6464 TIMING: 47470000 CPU: 42391.6, 0.00862433/step Wall: 42391.6, 0.00862433/step, 6.06099 hours remaining, 3875.500000 MB of memory 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 1836.7578 10408.1645 6894.3378 82.8386 -67707.6353 -620.4029 0.0000 0.0000 22051.3233 -27054.6162 311.6665 -49105.9394 -26887.7589 310.4929 -290.4285 -278.2590 311413.9718 8.6621 8.4728 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47470000 LDB: ============= START OF LOAD BALANCING ============== 42396.1 LDB: ============== END OF LOAD BALANCING =============== 42396.1 LDB: =============== DONE WITH MIGRATION ================ 42396.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42396.5 LDB: Largest compute 1150 load 0.046329 is 15.5% of average load 0.299752 LDB: Average compute 0.010240 is 3.4% of average load 0.299752 LDB: TIME 42396.5 LOAD: AVG 0.299752 MAX 0.331212 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42396.5 LOAD: AVG 0.299752 MAX 0.331212 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42396.5 LOAD: AVG 0.299752 MAX 0.316015 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42396.5 LDB: =============== DONE WITH MIGRATION ================ 42396.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47470500 -196.705 155.776 -89.9294 155.776 -824.725 315.721 -89.9294 315.721 -204.349 GPRESSURE: 47470500 -227.552 64.0956 -175.655 116.444 -651.495 347.723 -162.049 227.669 -332.64 PRESSAVG: 47470500 -57.7591 27.1283 44.1164 27.1283 3.95215 22.0257 44.1164 22.0257 4.22981 GPRESSAVG: 47470500 -59.3049 27.8538 44.9742 27.3806 2.60546 22.0264 42.7357 22.8267 4.77658 TIMING: 47470500 CPU: 42395.9, 0.00855106/step Wall: 42395.9, 0.00855106/step, 6.0083 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47470500 1840.0888 10284.2335 6856.0201 73.6725 -67797.4258 -643.4932 0.0000 0.0000 21858.0825 -27528.8217 308.9353 -49386.9042 -27346.3552 310.3281 -408.5926 -403.8955 311042.4690 -16.5257 -17.3076 PRESSURE: 47471000 -126.114 -71.4855 -12.0276 -71.4855 -29.0445 -104.66 -12.0276 -104.66 -305.788 GPRESSURE: 47471000 -0.0848015 -71.6123 28.7256 -121.792 -254.522 -148.187 -75.5591 79.6612 -222.568 PRESSAVG: 47471000 -27.9719 -12.1416 -59.9419 -12.1416 28.3758 78.6426 -59.9419 78.6426 30.6749 GPRESSAVG: 47471000 -29.0245 -11.4877 -59.9203 -11.2887 27.3721 79.0723 -58.6786 78.3113 32.4513 TIMING: 47471000 CPU: 42400.1, 0.00848558/step Wall: 42400.1, 0.00848558/step, 5.96112 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47471000 1795.7535 10356.0567 6910.5041 74.8044 -67543.7817 -868.1863 0.0000 0.0000 21837.7196 -27437.1299 308.6475 -49274.8495 -27266.2420 309.4428 -153.6490 -159.0583 310762.8089 10.3596 10.2663 PRESSURE: 47471500 215.049 182.477 -36.6725 182.477 182.508 392.552 -36.6725 392.552 270.309 GPRESSURE: 47471500 430.777 108.454 -324.934 336.526 55.4372 318.822 140.337 450.07 262.12 PRESSAVG: 47471500 9.29559 -13.2981 -79.3611 -13.2981 8.50143 58.1464 -79.3611 58.1464 23.1705 GPRESSAVG: 47471500 8.73094 -13.1823 -78.0328 -14.7177 10.001 58.0613 -80.1797 59.0215 23.9516 TIMING: 47471500 CPU: 42404.4, 0.00844068/step Wall: 42404.4, 0.00844069/step, 5.92841 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47471500 1896.1325 10372.5846 6905.9043 88.1532 -68070.0624 -380.3905 0.0000 0.0000 21988.4988 -27199.1796 310.7786 -49187.6784 -27037.1991 309.6220 222.6222 249.4445 310749.3644 13.6558 14.2278 LDB: ============= START OF LOAD BALANCING ============== 42409.7 LDB: ============== END OF LOAD BALANCING =============== 42409.7 LDB: =============== DONE WITH MIGRATION ================ 42409.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42410 LDB: Largest compute 1480 load 0.045300 is 15.1% of average load 0.299174 LDB: Average compute 0.010239 is 3.4% of average load 0.299174 LDB: TIME 42410 LOAD: AVG 0.299174 MAX 0.326855 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42410.1 LOAD: AVG 0.299174 MAX 0.326855 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42410.1 LOAD: AVG 0.299174 MAX 0.31537 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42410.1 LDB: =============== DONE WITH MIGRATION ================ 42410.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47472000 517.724 -104.751 201.583 -104.751 -330.928 -214.659 201.583 -214.659 -268.125 GPRESSURE: 47472000 450.792 34.2198 177.227 11.8608 -92.1799 -154.14 146.249 -298.976 -372.486 PRESSAVG: 47472000 4.48752 -53.3331 -33.1501 -53.3331 1.26171 -16.4892 -33.1501 -16.4892 -39.9172 GPRESSAVG: 47472000 3.82161 -53.0387 -32.1978 -53.3449 -0.557929 -16.5433 -32.4632 -17.6969 -39.5985 TIMING: 47472000 CPU: 42408.6, 0.00848777/step Wall: 42408.6, 0.00848777/step, 5.9603 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47472000 1858.7428 10311.2035 6866.0239 75.4925 -67695.0265 -614.5955 0.0000 0.0000 21911.7417 -27286.4175 309.6937 -49198.1592 -27108.6860 310.3258 -27.1096 -4.6244 309694.2798 -11.3893 -12.1116 PRESSURE: 47472500 79.7471 -357.945 223.267 -357.945 241.462 177.379 223.267 177.379 -350.925 GPRESSURE: 47472500 155.21 -266.067 183.661 -252.598 -27.9286 311.456 -22.8152 248.152 -181.567 PRESSAVG: 47472500 60.8199 -54.9504 9.87099 -54.9504 -69.9675 -16.7381 9.87099 -16.7381 8.17166 GPRESSAVG: 47472500 60.1041 -55.7484 8.65501 -54.9863 -68.7112 -17.999 10.0677 -16.0802 8.72818 TIMING: 47472500 CPU: 42412.8, 0.00843283/step Wall: 42412.8, 0.00843283/step, 5.92055 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47472500 1875.3785 10512.9928 6900.1536 77.6214 -67471.9774 -756.1670 0.0000 0.0000 21938.5254 -26923.4728 310.0723 -48861.9982 -26752.1085 310.8429 -9.9050 -18.0949 311196.0626 -0.3253 0.0403 PRESSURE: 47473000 -310.901 -186.11 -518.187 -186.11 -309.133 387.716 -518.187 387.716 -198.314 GPRESSURE: 47473000 -238.684 -170.334 -472.531 -146.477 -327.112 204.968 -397.029 495.979 -163.981 PRESSAVG: 47473000 32.7377 -36.0284 4.26901 -36.0284 -23.6366 39.4651 4.26901 39.4651 -20.4942 GPRESSAVG: 47473000 31.5707 -35.8879 5.28726 -35.17 -23.5341 39.9867 3.15718 40.0808 -22.2884 TIMING: 47473000 CPU: 42417, 0.00844694/step Wall: 42417, 0.00844694/step, 5.92929 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47473000 1937.5989 10433.9916 6912.7515 86.3098 -67640.8028 -678.0838 0.0000 0.0000 21973.9655 -26974.2693 310.5732 -48948.2348 -26805.0691 311.5952 -272.7828 -243.2591 312635.6200 -3.7977 -4.7506 PRESSURE: 47473500 124.287 -216.79 -197.709 -216.79 -380.352 -172.591 -197.709 -172.591 198.231 GPRESSURE: 47473500 176.371 -494.804 -173.318 -113.066 -205.311 -142.05 -299.764 11.6911 24.4425 PRESSAVG: 47473500 24.2154 -75.6987 -32.6077 -75.6987 25.8303 6.12784 -32.6077 6.12784 -16.4547 GPRESSAVG: 47473500 24.8763 -76.1491 -33.0059 -73.326 25.1394 8.33957 -32.8133 6.61817 -18.1301 TIMING: 47473500 CPU: 42421.2, 0.00839934/step Wall: 42421.2, 0.00839934/step, 5.8947 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47473500 1905.4687 10343.5895 6914.6950 85.5248 -67870.8534 -454.2182 0.0000 0.0000 22150.3809 -26925.4127 313.0666 -49075.7937 -26747.6868 311.5970 -19.2778 -1.4994 311205.6781 11.1970 10.6285 LDB: ============= START OF LOAD BALANCING ============== 42423.2 LDB: ============== END OF LOAD BALANCING =============== 42423.2 LDB: =============== DONE WITH MIGRATION ================ 42423.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42423.5 LDB: Largest compute 2970 load 0.046197 is 15.5% of average load 0.298592 LDB: Average compute 0.010186 is 3.4% of average load 0.298592 LDB: TIME 42423.6 LOAD: AVG 0.298592 MAX 0.323951 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42423.6 LOAD: AVG 0.298592 MAX 0.323951 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42423.6 LOAD: AVG 0.298592 MAX 0.314739 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42423.6 LDB: =============== DONE WITH MIGRATION ================ 42423.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47474000 -293.632 -464.208 142.169 -464.208 284.509 -107.135 142.169 -107.135 251.862 GPRESSURE: 47474000 -264.952 -430.738 175.045 -325.841 204.896 15.1828 39.7984 193.394 370.493 PRESSAVG: 47474000 56.7753 -83.0388 2.60804 -83.0388 -18.2019 49.4551 2.60804 49.4551 4.77846 GPRESSAVG: 47474000 55.6682 -82.0553 1.80763 -81.7084 -19.0404 48.7565 4.71904 47.8438 4.91678 TIMING: 47474000 CPU: 42425.5, 0.00843898/step Wall: 42425.5, 0.00843898/step, 5.92135 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47474000 1892.8839 10408.1084 6886.7503 87.9621 -67781.3004 -497.0937 0.0000 0.0000 21785.2884 -27217.4010 307.9065 -49002.6894 -27039.5455 310.5102 80.9133 103.4791 310535.6970 14.4506 13.8482 PRESSURE: 47474500 560.313 326.87 275.739 326.87 -297.118 315.936 275.739 315.936 159.24 GPRESSURE: 47474500 366.319 160.727 182.014 476.772 -69.5089 322.281 249.739 129.17 171.874 PRESSAVG: 47474500 -1.69164 -73.3332 62.2729 -73.3332 7.72541 61.3704 62.2729 61.3704 -4.47765 GPRESSAVG: 47474500 -1.96375 -72.6422 61.6632 -72.5624 6.76973 63.8034 61.3345 62.9085 -5.53598 TIMING: 47474500 CPU: 42429.6, 0.00839015/step Wall: 42429.6, 0.00839015/step, 5.88592 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47474500 1805.9891 10236.9554 6869.0811 82.5296 -67538.5585 -574.2237 0.0000 0.0000 21942.6550 -27175.5718 310.1306 -49118.2268 -27001.0051 310.0933 140.8121 156.2281 312554.1903 0.5187 -0.2433 WRITING COORDINATES TO DCD FILE AT STEP 47475000 WRITING COORDINATES TO RESTART FILE AT STEP 47475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47475000 -24.5574 -333.276 -40.5395 -333.276 207.174 27.8201 -40.5395 27.8201 141.185 GPRESSURE: 47475000 170.462 -477.501 -119.323 -320.106 48.0291 -37.0826 -185.856 -60.4596 194.007 PRESSAVG: 47475000 14.7484 -35.1373 -17.9104 -35.1373 0.201677 46.0853 -17.9104 46.0853 -6.0154 GPRESSAVG: 47475000 15.3595 -36.6537 -18.1274 -31.3779 0.0527548 46.5316 -17.5031 44.3651 -7.52152 TIMING: 47475000 CPU: 42433.9, 0.00846924/step Wall: 42433.9, 0.00846924/step, 5.94023 hours remaining, 3875.500000 MB of memory 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 1857.4276 10368.8388 6889.1391 74.3967 -67400.8062 -883.7579 0.0000 0.0000 22024.9732 -27069.7886 311.2941 -49094.7618 -26905.6448 310.4834 107.9340 137.4992 311436.6424 2.9782 2.6302 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47475000 LDB: ============= START OF LOAD BALANCING ============== 42436.7 LDB: ============== END OF LOAD BALANCING =============== 42436.7 LDB: =============== DONE WITH MIGRATION ================ 42436.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42437 LDB: Largest compute 103 load 0.043998 is 14.7% of average load 0.299144 LDB: Average compute 0.010206 is 3.4% of average load 0.299144 LDB: TIME 42437 LOAD: AVG 0.299144 MAX 0.321804 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42437 LOAD: AVG 0.299144 MAX 0.321804 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42437 LOAD: AVG 0.299144 MAX 0.315115 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42437 LDB: =============== DONE WITH MIGRATION ================ 42437 Info: useSync: 1 useProxySync: 0 PRESSURE: 47475500 -365.905 -174.684 70.5072 -174.684 663.855 502.981 70.5072 502.981 267.16 GPRESSURE: 47475500 -150.573 -125.561 -35.2207 -219.96 609.691 407.244 13.3667 374.196 182.12 PRESSAVG: 47475500 -18.4067 -21.7166 -15.2678 -21.7166 25.573 -9.82301 -15.2678 -9.82301 15.8923 GPRESSAVG: 47475500 -16.8883 -20.459 -18.027 -20.976 23.8401 -7.9453 -14.4435 -9.68488 13.5197 TIMING: 47475500 CPU: 42438.1, 0.00845117/step Wall: 42438.1, 0.00845117/step, 5.92638 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47475500 1842.2697 10374.5862 6930.5024 91.4361 -67680.9519 -589.0681 0.0000 0.0000 21913.9568 -27117.2688 309.7250 -49031.2256 -26945.5500 310.7843 188.3698 213.7462 310741.4376 7.6862 6.8239 PRESSURE: 47476000 -727.343 213.062 334.401 213.062 -798.531 -7.98119 334.401 -7.98119 23.5491 GPRESSURE: 47476000 -579.003 453.885 295.532 121.942 -747.032 -13.2449 284.144 -42.8241 -142.486 PRESSAVG: 47476000 -32.1371 11.3443 34.4059 11.3443 12.3267 37.0859 34.4059 37.0859 -34.5739 GPRESSAVG: 47476000 -32.3462 10.1834 34.974 12.0964 13.0246 36.5858 32.905 37.0108 -36.511 TIMING: 47476000 CPU: 42442.3, 0.0083915/step Wall: 42442.3, 0.0083915/step, 5.88337 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47476000 1838.1173 10299.6215 6860.7639 83.9170 -67341.3957 -879.0919 0.0000 0.0000 22052.8792 -27085.1886 311.6885 -49138.0678 -26905.4502 310.0256 -500.7752 -489.5068 311750.6713 -18.1281 -18.6109 PRESSURE: 47476500 -241.605 -126.132 -177.09 -126.132 805.507 -27.6734 -177.09 -27.6734 60.9913 GPRESSURE: 47476500 38.2631 -149.485 -143.645 -213.924 689.778 -36.2956 -122.943 -241.168 -48.5721 PRESSAVG: 47476500 18.3029 -14.8004 -17.2076 -14.8004 -20.5894 -18.3771 -17.2076 -18.3771 10.9716 GPRESSAVG: 47476500 16.1359 -14.4116 -18.6947 -15.489 -22.9649 -17.1193 -14.3177 -16.2472 12.4253 TIMING: 47476500 CPU: 42446.5, 0.00837683/step Wall: 42446.5, 0.00837683/step, 5.87193 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47476500 1867.9228 10459.9173 6906.8830 89.7308 -67821.4174 -608.5788 0.0000 0.0000 22040.8150 -27064.7274 311.5180 -49105.5424 -26890.5270 311.2913 208.2978 226.4895 311484.0946 2.8951 1.8655 LDB: ============= START OF LOAD BALANCING ============== 42450.1 LDB: ============== END OF LOAD BALANCING =============== 42450.1 LDB: =============== DONE WITH MIGRATION ================ 42450.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42450.5 LDB: Largest compute 128 load 0.043795 is 14.6% of average load 0.299193 LDB: Average compute 0.010211 is 3.4% of average load 0.299193 LDB: TIME 42450.5 LOAD: AVG 0.299193 MAX 0.329429 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42450.5 LOAD: AVG 0.299193 MAX 0.329429 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42450.5 LOAD: AVG 0.299193 MAX 0.315482 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42450.5 LDB: =============== DONE WITH MIGRATION ================ 42450.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47477000 -300.843 -138.648 233.343 -138.648 -500.248 -240.36 233.343 -240.36 499.482 GPRESSURE: 47477000 -102.054 -256.326 151.547 89.2406 -435.217 -28.857 206.204 -128.619 308.961 PRESSAVG: 47477000 -6.37196 -47.3313 -47.7457 -47.3313 -4.0942 5.02583 -47.7457 5.02583 14.0841 GPRESSAVG: 47477000 -6.341 -46.0393 -47.8662 -47.9348 -2.31078 6.31907 -48.4398 3.41298 12.5164 TIMING: 47477000 CPU: 42450.7, 0.00842359/step Wall: 42450.7, 0.00842359/step, 5.90353 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47477000 1907.3890 10472.9878 6853.0350 83.5059 -67871.0561 -596.2507 0.0000 0.0000 21978.3166 -27172.0725 310.6347 -49150.3890 -27008.6993 310.9286 -100.5364 -76.1032 310480.9490 1.2060 1.2882 PRESSURE: 47477500 -39.8759 -165.6 234.334 -165.6 -432.392 453.117 234.334 453.117 208.793 GPRESSURE: 47477500 -144.751 -224.148 177.357 23.4382 -355.732 357.679 246.865 445.402 298.837 PRESSAVG: 47477500 40.9757 -39.0478 17.6224 -39.0478 -7.57193 51.0585 17.6224 51.0585 -8.85326 GPRESSAVG: 47477500 42.5275 -36.6068 18.7064 -39.1894 -5.47248 50.9985 16.7513 52.4285 -10.5052 TIMING: 47477500 CPU: 42454.9, 0.00844276/step Wall: 42454.9, 0.00844275/step, 5.91579 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47477500 1805.4057 10310.0674 6851.1492 91.0707 -67644.1617 -608.8004 0.0000 0.0000 21851.7150 -27343.5543 308.8453 -49195.2693 -27163.6334 310.9438 -87.8247 -67.2153 310781.3937 8.1835 8.8500 PRESSURE: 47478000 -474.334 10.5666 -29.1238 10.5666 -467.665 46.6784 -29.1238 46.6784 -366.274 GPRESSURE: 47478000 -576.732 176.84 58.7224 147.417 -333.939 -13.6801 -37.5752 32.742 -290.597 PRESSAVG: 47478000 42.1571 -14.6855 -22.4792 -14.6855 -29.0582 -7.27492 -22.4792 -7.27492 -1.08896 GPRESSAVG: 47478000 38.4434 -16.4468 -25.8723 -13.7407 -29.2161 -6.61883 -22.2874 -6.26677 0.759964 TIMING: 47478000 CPU: 42459.1, 0.00840709/step Wall: 42459.1, 0.0084071/step, 5.88964 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47478000 1867.8054 10322.9227 6864.5215 83.5861 -67923.5409 -495.9934 0.0000 0.0000 22008.8396 -27271.8591 311.0661 -49280.6987 -27101.2860 309.8205 -436.0910 -400.4228 310155.6590 4.0033 3.3291 LDB: ============= START OF LOAD BALANCING ============== 42463.6 LDB: ============== END OF LOAD BALANCING =============== 42463.6 LDB: =============== DONE WITH MIGRATION ================ 42463.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42464 LDB: Largest compute 128 load 0.047617 is 15.9% of average load 0.299577 LDB: Average compute 0.010245 is 3.4% of average load 0.299577 LDB: TIME 42464 LOAD: AVG 0.299577 MAX 0.321609 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42464 LOAD: AVG 0.299577 MAX 0.321609 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42464 LOAD: AVG 0.299577 MAX 0.315704 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42464 LDB: =============== DONE WITH MIGRATION ================ 42464 Info: useSync: 1 useProxySync: 0 PRESSURE: 47478500 -744.234 -284.623 2.71819 -284.623 -250.042 -308.686 2.71819 -308.686 -402.13 GPRESSURE: 47478500 -584.637 -141.523 -67.5674 -444.887 -476.467 -135.373 78.276 -157.267 -312.062 PRESSAVG: 47478500 -6.54596 -13.7341 6.72114 -13.7341 53.3521 74.2034 6.72114 74.2034 10.4714 GPRESSAVG: 47478500 -6.51613 -13.2079 7.07692 -14.2697 52.0787 75.2788 6.43108 74.58 9.11524 TIMING: 47478500 CPU: 42463.4, 0.0084558/step Wall: 42463.4, 0.0084558/step, 5.92258 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47478500 1834.2759 10285.7772 6860.1832 85.7860 -67557.4677 -757.1331 0.0000 0.0000 21936.6649 -27311.9136 310.0460 -49248.5785 -27134.8873 309.7667 -465.4687 -457.7220 310185.5073 19.0925 18.2259 PRESSURE: 47479000 -120.977 182.783 -41.6688 182.783 190.673 392.177 -41.6688 392.177 76.5865 GPRESSURE: 47479000 50.7662 233.153 1.3953 117.73 73.2655 247.402 -4.13553 258.764 81.9928 PRESSAVG: 47479000 18.5046 25.8916 66.4096 25.8916 6.08563 55.6082 66.4096 55.6082 24.205 GPRESSAVG: 47479000 19.124 24.6888 66.4887 26.6485 7.83012 56.6832 65.843 55.3928 27.0238 TIMING: 47479000 CPU: 42467.6, 0.0084467/step Wall: 42467.6, 0.0084467/step, 5.91504 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47479000 1918.3584 10410.1677 6911.2199 90.6208 -67649.3624 -576.2413 0.0000 0.0000 21711.9002 -27183.3368 306.8692 -48895.2369 -27005.8372 310.0753 48.7610 68.6748 310491.5537 16.2651 17.9926 PRESSURE: 47479500 126.684 -67.6647 -77.9629 -67.6647 333.075 -66.8262 -77.9629 -66.8262 -140.018 GPRESSURE: 47479500 21.7468 -70.1326 -175.858 -89.2107 309.64 -123.337 -35.3831 -386.665 -58.6351 PRESSAVG: 47479500 -19.8681 15.999 34.0747 15.999 58.5309 -7.37373 34.0747 -7.37373 -22.2114 GPRESSAVG: 47479500 -20.226 16.6347 34.1632 16.5627 58.5409 -5.83609 33.9874 -9.34507 -23.263 TIMING: 47479500 CPU: 42471.8, 0.00837582/step Wall: 42471.8, 0.00837582/step, 5.86424 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47479500 1866.7620 10393.0983 6922.9526 83.5574 -67666.1291 -569.8035 0.0000 0.0000 22060.7078 -26908.8546 311.7992 -48969.5624 -26742.8565 310.9968 106.5804 90.9174 311353.7561 5.4838 5.0173 LDB: ============= START OF LOAD BALANCING ============== 42477.1 LDB: ============== END OF LOAD BALANCING =============== 42477.1 LDB: =============== DONE WITH MIGRATION ================ 42477.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42477.4 LDB: Largest compute 1150 load 0.047169 is 15.8% of average load 0.299068 LDB: Average compute 0.010210 is 3.4% of average load 0.299068 LDB: TIME 42477.5 LOAD: AVG 0.299068 MAX 0.325106 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42477.5 LOAD: AVG 0.299068 MAX 0.325106 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42477.5 LOAD: AVG 0.299068 MAX 0.315461 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42477.5 LDB: =============== DONE WITH MIGRATION ================ 42477.5 Info: useSync: 1 useProxySync: 0 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 -82.8226 369.649 97.2639 369.649 56.8782 562.342 97.2639 562.342 7.7929 GPRESSURE: 47480000 -35.1722 370.613 18.2662 335.387 -28.0769 525.254 205.021 533.127 29.5509 PRESSAVG: 47480000 1.79445 33.6978 0.746997 33.6978 40.1257 -35.3161 0.746997 -35.3161 9.2795 GPRESSAVG: 47480000 2.39233 35.7283 -0.42578 32.5955 37.8783 -36.5631 -1.51906 -36.5815 8.31936 TIMING: 47480000 CPU: 42476, 0.00847807/step Wall: 42476, 0.00847806/step, 5.93464 hours remaining, 3875.500000 MB of memory 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 1805.9537 10406.7574 6907.7689 82.8597 -67754.4867 -568.5283 0.0000 0.0000 22006.1324 -27113.5429 311.0278 -49119.6753 -26941.1599 310.9465 -6.0505 -11.2327 310729.2691 17.0666 16.1967 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47480000 PRESSURE: 47480500 -730.137 -323.666 10.0709 -323.666 -55.4902 -121.246 10.0709 -121.246 -0.670083 GPRESSURE: 47480500 -631.454 -311.309 40.5934 -348.572 -39.3878 -115.491 135.135 -200.364 -65.4915 PRESSAVG: 47480500 2.71784 -13.1232 22.4505 -13.1232 10.7521 -25.3036 22.4505 -25.3036 14.1571 GPRESSAVG: 47480500 2.38996 -10.8227 24.0455 -13.5564 11.303 -24.4199 23.2071 -24.9726 13.759 TIMING: 47480500 CPU: 42480.2, 0.00841406/step Wall: 42480.2, 0.00841406/step, 5.88867 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47480500 1863.5199 10223.4148 6913.5867 81.1605 -67386.2043 -913.8964 0.0000 0.0000 22059.3804 -27159.0384 311.7804 -49218.4188 -26980.0174 309.0389 -262.0991 -245.4444 310777.7806 9.2090 9.1507 PRESSURE: 47481000 24.2794 -186.26 133.137 -186.26 219.528 298.69 133.137 298.69 284.99 GPRESSURE: 47481000 -4.31338 -5.77794 275.274 -386.529 298.915 190.635 129.465 216.454 263.165 PRESSAVG: 47481000 68.8312 7.87977 13.1715 7.87977 -12.06 38.9467 13.1715 38.9467 10.8757 GPRESSAVG: 47481000 70.2277 7.5645 13.9248 9.66872 -11.2061 40.0791 11.5876 40.023 10.0809 TIMING: 47481000 CPU: 42484.4, 0.00846861/step Wall: 42484.4, 0.00846861/step, 5.92567 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47481000 1900.2406 10424.0526 6872.4145 89.1073 -67893.5036 -558.9381 0.0000 0.0000 21843.2366 -27323.3901 308.7255 -49166.6267 -27158.9676 310.5790 176.2660 185.9223 309640.2193 22.5490 23.0342 PRESSURE: 47481500 -363.025 -100.779 -139.687 -100.779 81.475 307.85 -139.687 307.85 -47.4336 GPRESSURE: 47481500 -366.841 -372.205 -50.2783 -328.559 131.088 286.345 -489.863 223.737 -136.992 PRESSAVG: 47481500 22.0347 -26.0043 -0.232812 -26.0043 -16.0452 -8.40421 -0.232812 -8.40421 -1.51094 GPRESSAVG: 47481500 22.0237 -25.8526 -0.748742 -26.4475 -15.9153 -8.91807 -1.65073 -8.76473 -2.68667 TIMING: 47481500 CPU: 42488.7, 0.00852888/step Wall: 42488.7, 0.00852888/step, 5.96666 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47481500 1833.8994 10377.6882 6892.3199 84.3125 -67611.3187 -728.1402 0.0000 0.0000 22014.4732 -27136.7657 311.1457 -49151.2388 -26958.1309 309.5678 -109.6612 -124.2482 310751.2896 1.4928 1.1406 LDB: ============= START OF LOAD BALANCING ============== 42490.7 LDB: ============== END OF LOAD BALANCING =============== 42490.7 LDB: =============== DONE WITH MIGRATION ================ 42490.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42491 LDB: Largest compute 490 load 0.042593 is 14.2% of average load 0.299636 LDB: Average compute 0.010219 is 3.4% of average load 0.299636 LDB: TIME 42491 LOAD: AVG 0.299636 MAX 0.322716 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42491 LOAD: AVG 0.299636 MAX 0.322716 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42491 LOAD: AVG 0.299636 MAX 0.315967 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42491 LDB: =============== DONE WITH MIGRATION ================ 42491 Info: useSync: 1 useProxySync: 0 PRESSURE: 47482000 -222.904 -205.437 371.923 -205.437 -1159.06 214.931 371.923 214.931 143.592 GPRESSURE: 47482000 -130.15 -99.7274 288.794 -271.746 -1004.96 72.7845 162.908 264.51 -95.5003 PRESSAVG: 47482000 46.5827 -19.2958 -29.5522 -19.2958 -27.1984 18.241 -29.5522 18.241 24.5185 GPRESSAVG: 47482000 49.6547 -18.6897 -29.3608 -20.7573 -26.3909 17.9451 -29.2166 16.4934 22.8026 TIMING: 47482000 CPU: 42493, 0.0084813/step Wall: 42493, 0.0084813/step, 5.9322 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47482000 1895.6588 10321.1415 6920.2630 88.2483 -67658.8267 -807.0593 0.0000 0.0000 21922.0740 -27318.5004 309.8398 -49240.5744 -27146.0710 310.3310 -412.7905 -410.2048 311889.4779 14.6343 15.3555 PRESSURE: 47482500 -229.673 4.24472 12.8405 4.24472 -783.01 15.711 12.8405 15.711 -37.3438 GPRESSURE: 47482500 -239.073 -41.7228 246.005 106.773 -552.563 143.591 -66.8624 -148.92 -205.525 PRESSAVG: 47482500 -0.941583 -14.1242 29.1596 -14.1242 11.2679 11.47 29.1596 11.47 -0.378555 GPRESSAVG: 47482500 -1.68311 -16.7511 28.1521 -14.2611 10.839 10.5019 32.933 12.4296 0.347763 TIMING: 47482500 CPU: 42497.2, 0.00846277/step Wall: 42497.2, 0.00846277/step, 5.91806 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47482500 1869.9530 10326.0189 6850.0650 73.8292 -67932.1746 -497.1784 0.0000 0.0000 22090.9916 -27218.4953 312.2272 -49309.4869 -27039.6651 310.3887 -350.0091 -332.3870 311633.4955 3.3159 3.1679 PRESSURE: 47483000 -114.061 317.906 -148.681 317.906 284.602 -127.647 -148.681 -127.647 -110.099 GPRESSURE: 47483000 43.802 483.13 -88.3594 295.809 153.553 -14.211 -36.4117 -58.3177 -58.9901 PRESSAVG: 47483000 27.5556 -83.1437 28.636 -83.1437 20.9321 26.0885 28.636 26.0885 -10.7812 GPRESSAVG: 47483000 26.848 -82.8157 28.8543 -84.6955 20.3872 27.5382 28.4305 24.8628 -12.4896 TIMING: 47483000 CPU: 42501.4, 0.00852648/step Wall: 42501.4, 0.00852648/step, 5.96143 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47483000 1873.7655 10461.6372 6930.1322 78.9213 -67613.3341 -745.1019 0.0000 0.0000 21950.2862 -27063.6936 310.2385 -49013.9797 -26892.7769 311.0377 20.1474 46.1216 311863.1568 12.5688 11.5819 LDB: ============= START OF LOAD BALANCING ============== 42504.3 LDB: ============== END OF LOAD BALANCING =============== 42504.3 LDB: =============== DONE WITH MIGRATION ================ 42504.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42504.6 LDB: Largest compute 145 load 0.043654 is 14.6% of average load 0.299488 LDB: Average compute 0.010202 is 3.4% of average load 0.299488 LDB: TIME 42504.6 LOAD: AVG 0.299488 MAX 0.320722 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42504.6 LOAD: AVG 0.299488 MAX 0.320722 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42504.6 LOAD: AVG 0.299488 MAX 0.31536 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42504.6 LDB: =============== DONE WITH MIGRATION ================ 42504.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47483500 -811.913 132.506 -9.71464 132.506 -47.5607 309.307 -9.71464 309.307 -160.911 GPRESSURE: 47483500 -595.181 -12.2346 57.5421 89.2258 -257.591 341.846 -68.5207 169.15 -116.39 PRESSAVG: 47483500 17.6596 -48.2662 -28.4798 -48.2662 -6.87165 -19.2661 -28.4798 -19.2661 -12.9907 GPRESSAVG: 47483500 17.4703 -47.9294 -26.9995 -48.5931 -7.64095 -19.4016 -28.815 -20.8132 -13.5217 TIMING: 47483500 CPU: 42505.7, 0.0085143/step Wall: 42505.7, 0.00851429/step, 5.95173 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47483500 1846.4997 10395.2996 6880.4379 77.2637 -67549.7038 -912.8121 0.0000 0.0000 22064.6439 -27198.3712 311.8548 -49263.0151 -27022.4511 310.8611 -340.1281 -323.0538 311611.5656 -0.7342 -1.2308 PRESSURE: 47484000 86.4962 176.763 -177.438 176.763 212.896 374.898 -177.438 374.898 38.6608 GPRESSURE: 47484000 -10.2045 134.612 -242.217 185.9 301.056 395.625 -275.467 417.411 3.65046 PRESSAVG: 47484000 12.3255 -13.9653 -2.85229 -13.9653 -16.7425 -27.2495 -2.85229 -27.2495 5.85028 GPRESSAVG: 47484000 14.4893 -15.134 -3.91307 -14.7381 -18.0333 -27.3347 -4.01191 -27.4063 3.11627 TIMING: 47484000 CPU: 42509.9, 0.00839121/step Wall: 42509.9, 0.00839121/step, 5.86453 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47484000 1880.2360 10312.6629 6927.2530 96.9401 -67812.8435 -524.3347 0.0000 0.0000 22105.5312 -27014.5549 312.4327 -49120.0862 -26844.3023 310.3925 112.6845 98.1673 310646.9269 0.4777 -0.1426 PRESSURE: 47484500 152.442 79.7345 -259.091 79.7345 -107.882 -61.2814 -259.091 -61.2814 209.673 GPRESSURE: 47484500 144.434 173.175 -150.829 129.149 -11.8248 -159.027 -448.517 188.473 157.232 PRESSAVG: 47484500 46.4154 -41.7787 -24.9665 -41.7787 -15.8844 -30.3485 -24.9665 -30.3485 34.0199 GPRESSAVG: 47484500 45.5645 -41.8591 -23.8011 -40.7436 -14.5124 -29.5315 -24.7286 -30.9094 35.6671 TIMING: 47484500 CPU: 42514.1, 0.00844569/step Wall: 42514.1, 0.00844569/step, 5.90143 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47484500 1860.2359 10286.2659 6844.4635 87.4428 -67836.0938 -614.8483 0.0000 0.0000 22135.7635 -27236.7705 312.8600 -49372.5340 -27053.9318 311.6618 84.7443 96.6134 310681.0260 21.5170 22.2397 LDB: ============= START OF LOAD BALANCING ============== 42517.8 LDB: ============== END OF LOAD BALANCING =============== 42517.8 LDB: =============== DONE WITH MIGRATION ================ 42517.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42518.1 LDB: Largest compute 87 load 0.045137 is 15.1% of average load 0.298498 LDB: Average compute 0.010213 is 3.4% of average load 0.298498 LDB: TIME 42518.1 LOAD: AVG 0.298498 MAX 0.325225 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42518.1 LOAD: AVG 0.298498 MAX 0.325225 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42518.1 LOAD: AVG 0.298498 MAX 0.31486 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42518.1 LDB: =============== DONE WITH MIGRATION ================ 42518.1 Info: useSync: 1 useProxySync: 0 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 -552.354 -245.101 356.774 -245.101 -27.4357 -128.945 356.774 -128.945 -496.399 GPRESSURE: 47485000 -546.075 -319.256 364.022 -227.632 -32.9963 -121.453 231.733 -119.845 -493.161 PRESSAVG: 47485000 10.9567 -56.3447 -47.1277 -56.3447 -73.9816 -11.2256 -47.1277 -11.2256 -12.0018 GPRESSAVG: 47485000 9.72632 -55.0985 -46.9468 -56.0416 -73.012 -10.0459 -47.6497 -11.1137 -13.7514 TIMING: 47485000 CPU: 42518.4, 0.00857401/step Wall: 42518.4, 0.00857401/step, 5.9899 hours remaining, 3875.500000 MB of memory 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 1824.8838 10388.7600 6929.2892 79.1020 -67588.7975 -587.7959 0.0000 0.0000 21961.7180 -26992.8405 310.4001 -48954.5584 -26820.5895 311.0420 -358.7297 -357.4107 313211.5778 -25.0089 -25.6790 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47485000 PRESSURE: 47485500 -385.934 109.871 -637.083 109.871 11.181 203.568 -637.083 203.568 -257.95 GPRESSURE: 47485500 -299.353 -154.7 -433.825 99.4686 35.1626 351.572 -749.771 138.254 -307.855 PRESSAVG: 47485500 1.15894 25.4276 -43.0135 25.4276 10.9164 -14.9802 -43.0135 -14.9802 2.31733 GPRESSAVG: 47485500 -0.0416018 23.4569 -42.5835 25.0107 12.9424 -13.6923 -44.1702 -15.2885 2.95665 TIMING: 47485500 CPU: 42522.6, 0.00845363/step Wall: 42522.6, 0.00845363/step, 5.90462 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47485500 1874.1162 10317.9936 6939.3341 82.2010 -68010.0234 -586.7001 0.0000 0.0000 22040.1812 -27342.8974 311.5090 -49383.0786 -27167.2312 310.3241 -210.9011 -190.6819 311811.2882 4.7976 5.2858 PRESSURE: 47486000 168.328 344.847 503.824 344.847 118.702 54.9579 503.824 54.9579 36.1264 GPRESSURE: 47486000 219.119 234.636 407.973 251.438 147.899 110.896 483.592 -0.751907 53.5447 PRESSAVG: 47486000 -0.135809 -10.034 -12.0111 -10.034 11.1845 -40.4613 -12.0111 -40.4613 0.858211 GPRESSAVG: 47486000 1.66228 -9.86514 -12.2885 -10.3913 12.9206 -40.3577 -12.3937 -41.3892 0.872165 TIMING: 47486000 CPU: 42526.9, 0.00844882/step Wall: 42526.9, 0.00844882/step, 5.9001 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47486000 1854.9541 10376.1987 6904.2395 79.2121 -67963.3042 -452.3687 0.0000 0.0000 21949.0448 -27252.0237 310.2209 -49201.0685 -27076.7701 310.8968 107.7187 140.1877 313026.4732 3.9690 5.1517 LDB: ============= START OF LOAD BALANCING ============== 42531.4 LDB: ============== END OF LOAD BALANCING =============== 42531.4 LDB: =============== DONE WITH MIGRATION ================ 42531.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42531.7 LDB: Largest compute 1150 load 0.044946 is 15.0% of average load 0.299339 LDB: Average compute 0.010174 is 3.4% of average load 0.299339 LDB: TIME 42531.7 LOAD: AVG 0.299339 MAX 0.319643 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42531.7 LOAD: AVG 0.299339 MAX 0.319643 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42531.7 LOAD: AVG 0.299339 MAX 0.314826 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42531.7 LDB: =============== DONE WITH MIGRATION ================ 42531.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47486500 -1073.63 -218.023 -100.605 -218.023 -736.931 87.9435 -100.605 87.9435 -930.847 GPRESSURE: 47486500 -1065.72 -208.641 -134.105 -357.867 -653.39 54.8615 -157.907 29.6962 -940.566 PRESSAVG: 47486500 -42.3652 -31.9938 -13.046 -31.9938 12.3886 18.3912 -13.046 18.3912 -6.11133 GPRESSAVG: 47486500 -41.4744 -32.9393 -13.0249 -31.7381 11.4083 19.0361 -11.779 22.0806 -5.25959 TIMING: 47486500 CPU: 42531.1, 0.0084779/step Wall: 42531.1, 0.0084779/step, 5.91922 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47486500 1924.3871 10345.1654 6877.5921 78.2712 -67698.8156 -775.0415 0.0000 0.0000 21976.2165 -27272.2249 310.6050 -49248.4414 -27094.1717 311.0705 -913.8027 -886.5600 312481.5730 -12.0293 -11.7752 PRESSURE: 47487000 -237.416 -225.316 -0.201561 -225.316 -60.8161 0.555533 -0.201561 0.555533 -59.5327 GPRESSURE: 47487000 -354.665 -179.752 59.1413 -29.6082 211.419 138.401 136.971 78.3823 -97.904 PRESSAVG: 47487000 -10.5682 -46.8088 2.46937 -46.8088 10.598 -13.4596 2.46937 -13.4596 10.167 GPRESSAVG: 47487000 -10.0866 -47.6907 3.47076 -47.9588 10.185 -14.025 4.17365 -13.9876 9.77126 TIMING: 47487000 CPU: 42535.3, 0.00843514/step Wall: 42535.3, 0.00843514/step, 5.88819 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47487000 1861.3697 10345.1537 6832.1754 86.9810 -67911.3388 -446.6799 0.0000 0.0000 21876.1167 -27356.2222 309.1902 -49232.3389 -27186.7816 309.2795 -119.2549 -80.3831 311538.5438 3.3989 3.2899 PRESSURE: 47487500 -68.6408 -146.607 -122.561 -146.607 -322.767 -58.1326 -122.561 -58.1326 39.0969 GPRESSURE: 47487500 -25.8608 -214.103 -200.843 -40.7772 -293.58 148.996 -103.338 42.4018 9.97487 PRESSAVG: 47487500 17.2467 -4.59825 15.5856 -4.59825 -36.339 -22.8316 15.5856 -22.8316 -6.7676 GPRESSAVG: 47487500 18.285 -3.12096 17.0387 -4.84196 -37.7473 -21.4033 16.5916 -22.0276 -6.90589 TIMING: 47487500 CPU: 42539.5, 0.00844947/step Wall: 42539.5, 0.00844947/step, 5.89703 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47487500 1857.2564 10324.3525 6854.5756 92.3094 -67871.7990 -527.2411 0.0000 0.0000 21827.5521 -27442.9940 308.5038 -49270.5461 -27279.7182 308.7958 -117.4371 -103.1553 311358.1758 -8.6200 -8.7894 LDB: ============= START OF LOAD BALANCING ============== 42544.9 LDB: ============== END OF LOAD BALANCING =============== 42544.9 LDB: =============== DONE WITH MIGRATION ================ 42544.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42545.3 LDB: Largest compute 1150 load 0.044698 is 15.0% of average load 0.298728 LDB: Average compute 0.010208 is 3.4% of average load 0.298728 LDB: TIME 42545.3 LOAD: AVG 0.298728 MAX 0.31856 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42545.3 LOAD: AVG 0.298728 MAX 0.31856 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42545.3 LOAD: AVG 0.298728 MAX 0.315063 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42545.3 LDB: =============== DONE WITH MIGRATION ================ 42545.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47488000 -162.282 297.492 156.759 297.492 -213.961 -348.907 156.759 -348.907 -119.933 GPRESSURE: 47488000 -220.128 310.375 253.05 153.377 -31.4874 -152.909 191.201 -229.719 -227.349 PRESSAVG: 47488000 56.3145 -24.1453 41.4837 -24.1453 -17.5485 8.2685 41.4837 8.2685 18.662 GPRESSAVG: 47488000 57.4801 -21.8503 42.7955 -26.1224 -16.9546 8.05868 41.7171 10.5915 16.4064 TIMING: 47488000 CPU: 42543.8, 0.00852363/step Wall: 42543.8, 0.00852363/step, 5.9476 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47488000 1868.2597 10431.8735 6888.8529 91.5293 -67963.1442 -487.4815 0.0000 0.0000 22167.5369 -27002.5733 313.3090 -49170.1102 -26828.5423 309.9064 -165.3916 -159.6549 310946.6383 19.1427 18.9773 PRESSURE: 47488500 205.664 56.1599 -170.943 56.1599 -623.351 -10.9848 -170.943 -10.9848 174.658 GPRESSURE: 47488500 188.695 194.783 -235.239 115.299 -504.6 23.3236 -11.0106 176.909 223.887 PRESSAVG: 47488500 62.7688 -69.7242 25.1869 -69.7242 -38.8033 104.98 25.1869 104.98 -11.2763 GPRESSAVG: 47488500 62.5901 -72.2423 25.9222 -66.1957 -37.5046 102.946 23.4324 104.513 -11.7353 TIMING: 47488500 CPU: 42548, 0.00842416/step Wall: 42548, 0.00842416/step, 5.87702 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47488500 1914.3820 10461.9668 6890.9121 78.0052 -68090.8202 -428.0462 0.0000 0.0000 21836.6366 -27336.9638 308.6322 -49173.6004 -27159.0160 311.2462 -81.0099 -30.6728 310458.5127 4.2297 4.4501 PRESSURE: 47489000 35.7346 -72.0121 120.301 -72.0121 -58.6707 75.3267 120.301 75.3267 443.836 GPRESSURE: 47489000 81.0088 61.5742 357.195 -37.1323 41.2953 209.188 133.385 -22.8946 354.17 PRESSAVG: 47489000 72.2292 -3.74846 17.8668 -3.74846 -52.4546 -11.7411 17.8668 -11.7411 -4.29915 GPRESSAVG: 47489000 71.4603 -2.80921 19.3695 -4.54755 -52.3942 -9.80257 19.5546 -10.5574 -1.88553 TIMING: 47489000 CPU: 42552.2, 0.00845178/step Wall: 42552.2, 0.00845178/step, 5.89512 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47489000 1953.3642 10379.5882 6826.9873 81.0553 -67949.2066 -575.9804 0.0000 0.0000 21898.5015 -27385.6906 309.5066 -49284.1920 -27215.9854 309.3963 140.2999 158.8247 310849.6499 5.1585 5.7269 PRESSURE: 47489500 27.4566 340.189 165.86 340.189 -143.785 459.577 165.86 459.577 511.37 GPRESSURE: 47489500 130.881 307.717 64.4437 387.57 -140.464 410.598 190.971 406.398 451.77 PRESSAVG: 47489500 -42.7078 -3.93841 -22.6618 -3.93841 57.8091 12.5852 -22.6618 12.5852 37.0205 GPRESSAVG: 47489500 -42.9179 -6.5832 -23.2494 -4.17147 58.8365 11.5836 -23.4838 11.2928 36.673 TIMING: 47489500 CPU: 42556.4, 0.00841197/step Wall: 42556.4, 0.00841197/step, 5.86618 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47489500 1826.2360 10300.5613 6794.0995 92.0825 -67926.3693 -533.2113 0.0000 0.0000 22209.0141 -27237.5872 313.8953 -49446.6013 -27054.2242 309.4189 131.6804 147.3961 311043.0350 17.3739 17.5305 LDB: ============= START OF LOAD BALANCING ============== 42558.4 LDB: ============== END OF LOAD BALANCING =============== 42558.4 LDB: =============== DONE WITH MIGRATION ================ 42558.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42558.8 LDB: Largest compute 1150 load 0.047829 is 16.0% of average load 0.299757 LDB: Average compute 0.010219 is 3.4% of average load 0.299757 LDB: TIME 42558.8 LOAD: AVG 0.299757 MAX 0.316854 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42558.8 LOAD: AVG 0.299757 MAX 0.316854 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42558.8 LOAD: AVG 0.299757 MAX 0.315997 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42558.8 LDB: =============== DONE WITH MIGRATION ================ 42558.8 Info: useSync: 1 useProxySync: 0 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 -236.615 -26.671 -46.9071 -26.671 -253.57 113.537 -46.9071 113.537 72.453 GPRESSURE: 47490000 -403.246 -14.4668 -41.2556 -131.734 -267.168 230.616 107.514 73.5636 245.133 PRESSAVG: 47490000 -22.6047 82.3617 -21.2747 82.3617 13.7043 58.402 -21.2747 58.402 -31.6641 GPRESSAVG: 47490000 -23.0635 81.3355 -19.1367 79.6141 15.8252 56.8128 -21.0951 59.4491 -30.8065 TIMING: 47490000 CPU: 42560.7, 0.00845225/step Wall: 42560.7, 0.00845225/step, 5.8931 hours remaining, 3875.500000 MB of memory 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 1895.5932 10362.7372 6881.1825 80.6372 -67818.1159 -627.6695 0.0000 0.0000 22040.1347 -27185.5005 311.5084 -49225.6352 -27011.6897 311.0364 -139.2441 -141.7605 311623.0441 -13.5215 -12.6816 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47490000 PRESSURE: 47490500 214.248 29.0285 229.089 29.0285 540.551 -173.517 229.089 -173.517 78.7268 GPRESSURE: 47490500 99.4916 99.9443 80.7662 100.745 644.524 -162.629 218.754 -226.556 202.354 PRESSAVG: 47490500 -19.2447 -11.6533 -60.2016 -11.6533 67.1132 58.502 -60.2016 58.502 29.7208 GPRESSAVG: 47490500 -19.7893 -7.43376 -60.699 -12.3417 66.0039 59.7137 -59.3296 59.1937 28.0322 TIMING: 47490500 CPU: 42564.9, 0.0084001/step Wall: 42564.9, 0.0084001/step, 5.85557 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47490500 1864.1430 10290.1904 6889.7447 89.0120 -67838.0146 -483.8950 0.0000 0.0000 21866.2974 -27322.5221 309.0514 -49188.8195 -27142.9865 309.6146 277.8418 315.4568 311592.6794 25.8631 24.7489 PRESSURE: 47491000 -162.658 40.8499 242.144 40.8499 -156.231 -279.367 242.144 -279.367 259.969 GPRESSURE: 47491000 -103.94 15.6476 276.646 140.99 -171.622 -253.892 -36.441 -160.939 243.463 PRESSAVG: 47491000 -34.756 92.4919 -35.2022 92.4919 -23.5257 -2.6545 -35.2022 -2.6545 -8.40495 GPRESSAVG: 47491000 -33.9708 90.7907 -35.0184 93.8516 -21.9076 -3.9378 -34.5704 -4.07231 -9.8614 TIMING: 47491000 CPU: 42569.1, 0.00847061/step Wall: 42569.1, 0.00847061/step, 5.90355 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47491000 1848.1093 10384.6596 6858.5495 83.4208 -67682.7517 -708.9613 0.0000 0.0000 22043.0012 -27173.9726 311.5489 -49216.9738 -27002.4297 309.7316 -19.6402 -10.6997 312056.6436 -22.2289 -21.9132 LDB: ============= START OF LOAD BALANCING ============== 42571.9 LDB: ============== END OF LOAD BALANCING =============== 42571.9 LDB: =============== DONE WITH MIGRATION ================ 42571.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42572.3 LDB: Largest compute 145 load 0.042891 is 14.4% of average load 0.298665 LDB: Average compute 0.010169 is 3.4% of average load 0.298665 LDB: TIME 42572.3 LOAD: AVG 0.298665 MAX 0.320554 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42572.3 LOAD: AVG 0.298665 MAX 0.320554 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42572.3 LOAD: AVG 0.298665 MAX 0.314985 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42572.3 LDB: =============== DONE WITH MIGRATION ================ 42572.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47491500 -298.454 -77.6686 36.7349 -77.6686 -381.707 -29.8745 36.7349 -29.8745 -787.716 GPRESSURE: 47491500 -350.177 101.844 103.6 104.454 -263.646 -41.4359 -27.9782 34.89 -768.319 PRESSAVG: 47491500 0.734364 17.3821 -2.11872 17.3821 -57.2744 65.0958 -2.11872 65.0958 19.8892 GPRESSAVG: 47491500 0.653375 18.9631 -2.05798 17.4749 -58.916 62.463 -2.93134 67.2534 20.6005 TIMING: 47491500 CPU: 42573.3, 0.00841786/step Wall: 42573.3, 0.00841786/step, 5.86561 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47491500 1908.6529 10305.2702 6889.0253 81.1467 -67767.4234 -498.1470 0.0000 0.0000 21998.3118 -27083.1634 310.9173 -49081.4752 -26909.2917 310.4894 -489.2923 -460.7137 312741.0045 -12.2170 -12.5540 PRESSURE: 47492000 -129.125 -475.218 -219.816 -475.218 -317.289 -77.5943 -219.816 -77.5943 -78.3477 GPRESSURE: 47492000 -200.546 -390.22 -330.861 -467.679 -210.554 -204.606 -139.598 -27.8512 -27.2935 PRESSAVG: 47492000 1.83974 38.7594 0.668351 38.7594 -3.98836 -7.89875 0.668351 -7.89875 16.1434 GPRESSAVG: 47492000 0.542951 38.3384 0.364741 37.4133 -2.83004 -6.75108 1.56145 -7.38934 16.081 TIMING: 47492000 CPU: 42577.5, 0.00840978/step Wall: 42577.5, 0.00840978/step, 5.85882 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47492000 1880.4033 10295.6914 6917.0902 87.9631 -67625.9356 -690.8003 0.0000 0.0000 22127.7405 -27007.8474 312.7466 -49135.5878 -26834.7450 310.7655 -174.9205 -146.1314 310660.4742 4.6649 4.5980 PRESSURE: 47492500 -280.313 -98.5807 343.299 -98.5807 -480.477 322.265 343.299 322.265 -602.316 GPRESSURE: 47492500 -273.281 -43.9542 323.955 226.446 -562.96 413.5 261.664 187.278 -431.285 PRESSAVG: 47492500 23.9249 55.8676 24.7952 55.8676 1.90576 21.197 24.7952 21.197 12.3893 GPRESSAVG: 47492500 24.3345 57.3933 24.0594 54.8534 0.268785 21.2319 26.2908 21.1664 12.3988 TIMING: 47492500 CPU: 42581.7, 0.008422/step Wall: 42581.7, 0.008422/step, 5.86616 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47492500 1881.9383 10430.7477 6990.2580 72.8286 -67591.5072 -614.9277 0.0000 0.0000 21767.5263 -27063.1360 307.6554 -48830.6623 -26891.0719 310.9980 -454.3685 -422.5087 312909.9354 12.7400 12.3340 LDB: ============= START OF LOAD BALANCING ============== 42585.4 LDB: ============== END OF LOAD BALANCING =============== 42585.4 LDB: =============== DONE WITH MIGRATION ================ 42585.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42585.7 LDB: Largest compute 1150 load 0.045994 is 15.4% of average load 0.298989 LDB: Average compute 0.010211 is 3.4% of average load 0.298989 LDB: TIME 42585.7 LOAD: AVG 0.298989 MAX 0.323801 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42585.7 LOAD: AVG 0.298989 MAX 0.323801 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42585.7 LOAD: AVG 0.298989 MAX 0.314425 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42585.7 LDB: =============== DONE WITH MIGRATION ================ 42585.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47493000 -51.3713 -131.073 256.6 -131.073 141.908 311.617 256.6 311.617 -396.245 GPRESSURE: 47493000 -72.5619 37.2148 335.153 -157.052 198.439 49.7066 204.606 236.609 -420.613 PRESSAVG: 47493000 -27.127 94.8995 -23.4677 94.8995 13.4468 6.84102 -23.4677 6.84102 -4.7976 GPRESSAVG: 47493000 -26.258 93.5636 -21.7797 94.0545 14.7917 8.08421 -25.5672 7.35153 -6.19038 TIMING: 47493000 CPU: 42586, 0.00843844/step Wall: 42586, 0.00843844/step, 5.87643 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47493000 1867.8215 10465.0204 6905.2555 88.7116 -67796.9582 -564.8187 0.0000 0.0000 21994.8497 -27040.1182 310.8683 -49034.9679 -26870.5301 310.3399 -101.9029 -98.2452 311954.1940 -6.1593 -5.8856 PRESSURE: 47493500 -220.546 32.4686 160.647 32.4686 173.395 -139.302 160.647 -139.302 -895.66 GPRESSURE: 47493500 -111.083 33.3303 126.5 139.705 209.049 -122.793 79.1757 51.5986 -969.061 PRESSAVG: 47493500 -26.5183 63.6068 -0.992982 63.6068 34.9274 -16.0475 -0.992982 -16.0475 -19.5304 GPRESSAVG: 47493500 -27.1808 63.4473 -0.869692 64.909 33.4664 -18.0252 1.23607 -15.9342 -17.7909 TIMING: 47493500 CPU: 42590.2, 0.00841965/step Wall: 42590.2, 0.00841965/step, 5.86218 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47493500 1909.3473 10458.7495 6880.9878 73.9899 -67572.4402 -609.3440 0.0000 0.0000 21740.5075 -27118.2022 307.2735 -48858.7097 -26949.2588 310.9832 -314.2702 -290.3652 312774.7230 -3.7071 -3.8351 PRESSURE: 47494000 -759.413 -326.655 -133.682 -326.655 -324.572 -314.202 -133.682 -314.202 -383.472 GPRESSURE: 47494000 -634.541 -54.5586 -146.835 -360.077 -373.126 -296.389 -157.188 -199.358 -380.071 PRESSAVG: 47494000 -3.77776 31.8073 49.8506 31.8073 64.575 -10.5837 49.8506 -10.5837 17.7927 GPRESSAVG: 47494000 -3.86423 32.9907 48.4754 31.9753 64.3975 -10.114 49.4675 -12.3395 15.3977 TIMING: 47494000 CPU: 42594.3, 0.0083653/step Wall: 42594.3, 0.0083653/step, 5.82318 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47494000 1886.7786 10188.7181 6838.2760 94.1117 -67872.2324 -627.8870 0.0000 0.0000 22215.2769 -27276.9581 313.9838 -49492.2349 -27100.8026 310.2185 -489.1526 -462.5793 311212.0473 26.1966 25.3103 LDB: ============= START OF LOAD BALANCING ============== 42598.9 LDB: ============== END OF LOAD BALANCING =============== 42598.9 LDB: =============== DONE WITH MIGRATION ================ 42598.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42599.2 LDB: Largest compute 1150 load 0.045961 is 15.4% of average load 0.298982 LDB: Average compute 0.010195 is 3.4% of average load 0.298982 LDB: TIME 42599.2 LOAD: AVG 0.298982 MAX 0.325107 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42599.2 LOAD: AVG 0.298982 MAX 0.325107 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42599.2 LOAD: AVG 0.298982 MAX 0.31535 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42599.2 LDB: =============== DONE WITH MIGRATION ================ 42599.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47494500 -13.1812 -88.1885 162.632 -88.1885 -433.654 182.864 162.632 182.864 302.496 GPRESSURE: 47494500 19.3435 -96.3598 98.6262 -349.454 -341.796 270.683 37.6977 5.48039 291.974 PRESSAVG: 47494500 -50.7485 -20.5188 -45.9178 -20.5188 -3.50078 54.9011 -45.9178 54.9011 5.06135 GPRESSAVG: 47494500 -52.3006 -21.1031 -46.2489 -20.4122 -3.71192 57.0718 -45.0221 53.1136 4.34006 TIMING: 47494500 CPU: 42598.6, 0.00849068/step Wall: 42598.6, 0.00849068/step, 5.90928 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47494500 1877.9801 10412.7281 6860.3043 77.9915 -67785.4129 -489.9043 0.0000 0.0000 21767.0241 -27279.2891 307.6483 -49046.3132 -27108.8086 310.8005 -48.1130 -10.1593 311900.2639 -16.3960 -17.2242 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 -663.847 197.468 538.846 197.468 -50.9876 -105.077 538.846 -105.077 -123.969 GPRESSURE: 47495000 -441.227 46.1463 399.877 128.388 -46.4897 -171.144 442.677 118.846 -259.25 PRESSAVG: 47495000 6.09215 -54.9226 58.8321 -54.9226 -7.25538 20.4653 58.8321 20.4653 26.1445 GPRESSAVG: 47495000 7.11628 -55.7965 57.7101 -54.3113 -8.70902 18.5975 59.4609 21.165 26.55 TIMING: 47495000 CPU: 42602.8, 0.00840609/step Wall: 42602.8, 0.00840609/step, 5.84924 hours remaining, 3875.500000 MB of memory 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 1825.8172 10420.6528 6895.0666 83.2728 -67870.1665 -719.1791 0.0000 0.0000 22007.0962 -27357.4400 311.0414 -49364.5362 -27173.5836 310.3151 -279.6013 -248.9890 310522.6088 8.3271 8.3191 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47495000 PRESSURE: 47495500 -102.437 9.89593 199.798 9.89593 -143.902 73.2933 199.798 73.2933 -212.443 GPRESSURE: 47495500 -106.788 -66.8341 249.464 107.437 -174.944 141.144 31.8337 -38.3205 -155.784 PRESSAVG: 47495500 3.36442 -3.645 38.8098 -3.645 16.5916 17.196 38.8098 17.196 -8.67042 GPRESSAVG: 47495500 3.85919 -2.10242 40.6166 -3.46672 16.6666 18.3884 37.3706 18.1188 -9.96645 TIMING: 47495500 CPU: 42607, 0.0084359/step Wall: 42607, 0.0084359/step, 5.86881 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47495500 1888.9202 10324.2275 6855.4527 81.8672 -67784.3403 -551.1275 0.0000 0.0000 21869.8123 -27315.1879 309.1011 -49185.0002 -27144.1614 309.7692 -152.9271 -145.8390 312205.6006 3.7618 3.5198 LDB: ============= START OF LOAD BALANCING ============== 42612.4 LDB: ============== END OF LOAD BALANCING =============== 42612.4 LDB: =============== DONE WITH MIGRATION ================ 42612.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42612.7 LDB: Largest compute 468 load 0.043385 is 14.5% of average load 0.299306 LDB: Average compute 0.010176 is 3.4% of average load 0.299306 LDB: TIME 42612.7 LOAD: AVG 0.299306 MAX 0.321026 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42612.7 LOAD: AVG 0.299306 MAX 0.321026 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42612.7 LOAD: AVG 0.299306 MAX 0.315732 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42612.7 LDB: =============== DONE WITH MIGRATION ================ 42612.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47496000 -780.257 258.061 152.207 258.061 -831.338 -131.654 152.207 -131.654 -295.022 GPRESSURE: 47496000 -907.245 257.541 119.927 298.725 -797.5 -48.315 133.182 -166.177 -143.577 PRESSAVG: 47496000 -10.6366 -20.0133 22.3651 -20.0133 24.1955 45.5801 22.3651 45.5801 -45.901 GPRESSAVG: 47496000 -9.71183 -20.9848 23.0036 -17.9133 23.6374 45.1372 21.858 44.6515 -45.2669 TIMING: 47496000 CPU: 42611.2, 0.00844385/step Wall: 42611.2, 0.00844385/step, 5.87317 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47496000 1967.6758 10329.5825 6861.2699 87.5812 -67851.1331 -508.4836 0.0000 0.0000 21755.4041 -27358.1032 307.4841 -49113.5073 -27192.6914 309.3732 -635.5391 -616.1072 313275.2141 -10.7807 -10.4471 PRESSURE: 47496500 -24.3343 -367.007 183.91 -367.007 -212.352 67.1526 183.91 67.1526 44.5385 GPRESSURE: 47496500 -59.8966 -230.486 249.642 -596.561 -55.2189 -47.6318 -6.15437 38.3333 -65.26 PRESSAVG: 47496500 21.027 14.1271 -41.9877 14.1271 2.99857 13.9311 -41.9877 13.9311 -10.3683 GPRESSAVG: 47496500 20.6167 14.3761 -42.272 13.7311 3.61657 11.626 -41.6194 13.649 -10.5419 TIMING: 47496500 CPU: 42615.5, 0.00843135/step Wall: 42615.5, 0.00843135/step, 5.8633 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47496500 1858.4439 10471.9358 6909.3287 69.5348 -67803.4498 -641.7631 0.0000 0.0000 21928.3212 -27207.6486 309.9280 -49135.9698 -27031.8902 309.8928 -64.0492 -60.1252 311638.5645 4.5524 4.5638 PRESSURE: 47497000 -173.708 -97.0895 94.3205 -97.0895 -257.884 -278.637 94.3205 -278.637 -55.1028 GPRESSURE: 47497000 -16.0921 -11.7389 66.7093 -25.5157 -382.71 -97.0257 377.342 -253.098 -48.6011 PRESSAVG: 47497000 68.2831 7.36963 -22.6197 7.36963 -46.5644 -6.91871 -22.6197 -6.91871 8.33856 GPRESSAVG: 47497000 68.7719 6.75319 -21.1709 7.51576 -47.5433 -5.86495 -20.9362 -6.29677 7.6937 TIMING: 47497000 CPU: 42619.7, 0.00848041/step Wall: 42619.7, 0.00848041/step, 5.89624 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47497000 1837.1996 10324.2534 6878.4507 84.4190 -67682.0029 -770.3958 0.0000 0.0000 22036.9734 -27291.1027 311.4637 -49328.0760 -27118.0029 310.2170 -162.2315 -149.1344 311043.0120 10.0191 9.6408 PRESSURE: 47497500 208.129 125.557 -131.424 125.557 417.289 157.395 -131.424 157.395 575.976 GPRESSURE: 47497500 316.695 267.15 -18.6404 -107.918 315.744 260.484 -81.5489 79.9883 555.621 PRESSAVG: 47497500 51.6176 -89.4735 -55.9133 -89.4735 -30.7076 -37.8711 -55.9133 -37.8711 5.21145 GPRESSAVG: 47497500 52.4537 -90.5545 -56.0368 -91.0582 -31.9492 -38.0004 -56.6057 -38.8373 4.10304 TIMING: 47497500 CPU: 42624, 0.00853405/step Wall: 42624, 0.00853405/step, 5.93235 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47497500 1858.4191 10298.5828 6908.0850 84.2629 -67555.1277 -777.1330 0.0000 0.0000 22038.8862 -27144.0247 311.4907 -49182.9109 -26965.5847 309.8870 400.4645 396.0200 310971.7902 8.7071 8.2025 LDB: ============= START OF LOAD BALANCING ============== 42625.9 LDB: ============== END OF LOAD BALANCING =============== 42625.9 LDB: =============== DONE WITH MIGRATION ================ 42625.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42626.3 LDB: Largest compute 1260 load 0.043788 is 14.6% of average load 0.299248 LDB: Average compute 0.010249 is 3.4% of average load 0.299248 LDB: TIME 42626.3 LOAD: AVG 0.299248 MAX 0.330862 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42626.3 LOAD: AVG 0.299248 MAX 0.330862 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42626.3 LOAD: AVG 0.299248 MAX 0.315349 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42626.3 LDB: =============== DONE WITH MIGRATION ================ 42626.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47498000 -405.685 12.9589 -42.1164 12.9589 -208.931 -33.6238 -42.1164 -33.6238 -599.586 GPRESSURE: 47498000 -178.342 -55.2187 -74.2884 23.7003 -323.671 -65.1843 139.114 -224.436 -752.23 PRESSAVG: 47498000 -33.7937 -15.2782 -10.6713 -15.2782 30.8858 33.7586 -10.6713 33.7586 12.6138 GPRESSAVG: 47498000 -32.135 -16.2069 -7.69585 -14.7324 30.7366 33.581 -9.09072 34.6581 12.0861 TIMING: 47498000 CPU: 42628.2, 0.00843944/step Wall: 42628.2, 0.00843944/step, 5.86541 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47498000 1912.6307 10358.7261 6938.1473 93.6228 -67719.0479 -546.8931 0.0000 0.0000 21791.6874 -27171.1267 307.9969 -48962.8141 -26996.5166 311.2280 -404.7343 -418.0808 311976.8248 3.2353 3.5626 PRESSURE: 47498500 -357.099 14.3645 -45.8852 14.3645 -151.943 -23.9845 -45.8852 -23.9845 -52.0719 GPRESSURE: 47498500 -380.723 29.3368 75.08 -49.5708 -126.181 -89.1035 -72.106 -279.236 -62.6725 PRESSAVG: 47498500 -14.0928 -13.7085 -2.7197 -13.7085 20.0019 -25.4157 -2.7197 -25.4157 -37.6714 GPRESSAVG: 47498500 -13.6757 -13.982 -2.17938 -15.8985 19.2905 -25.7495 -5.4007 -24.2552 -36.6214 TIMING: 47498500 CPU: 42632.4, 0.00841483/step Wall: 42632.4, 0.00841483/step, 5.84714 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47498500 1834.3536 10291.0908 6852.9242 76.1984 -67673.6805 -714.6291 0.0000 0.0000 21785.0962 -27548.6464 307.9038 -49333.7426 -27385.8484 309.5708 -187.0379 -189.8586 311451.8586 -10.5874 -10.3355 PRESSURE: 47499000 -54.9944 113.975 -40.5478 113.975 -192.666 442.266 -40.5478 442.266 -495.094 GPRESSURE: 47499000 -157.928 21.5065 21.3184 143.843 -109.555 478.039 -88.5372 246.039 -393.95 PRESSAVG: 47499000 -73.0119 -12.3257 53.3066 -12.3257 58.7075 -18.9547 53.3066 -18.9547 -8.76536 GPRESSAVG: 47499000 -74.9178 -11.6351 53.2176 -12.7015 57.3356 -17.8086 55.3852 -19.5426 -8.31906 TIMING: 47499000 CPU: 42636.6, 0.00844274/step Wall: 42636.6, 0.00844274/step, 5.86536 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47499000 1855.2432 10284.3433 6826.1973 87.7840 -67520.9912 -891.3230 0.0000 0.0000 21885.2912 -27473.4552 309.3199 -49358.7463 -27303.7693 309.2386 -247.5847 -220.4775 311183.0022 -7.6899 -8.6338 LDB: ============= START OF LOAD BALANCING ============== 42639.4 LDB: ============== END OF LOAD BALANCING =============== 42639.4 LDB: =============== DONE WITH MIGRATION ================ 42639.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42639.8 LDB: Largest compute 248 load 0.042088 is 14.1% of average load 0.299084 LDB: Average compute 0.010215 is 3.4% of average load 0.299084 LDB: TIME 42639.8 LOAD: AVG 0.299084 MAX 0.325962 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42639.8 LOAD: AVG 0.299084 MAX 0.325962 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42639.8 LOAD: AVG 0.299084 MAX 0.315479 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42639.8 LDB: =============== DONE WITH MIGRATION ================ 42639.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47499500 -774.25 -325.402 -70.4928 -325.402 -108.866 -169.925 -70.4928 -169.925 245.71 GPRESSURE: 47499500 -694.067 -283.916 -93.2521 -239.201 0.290992 -139.468 -121.573 -180.251 122.903 PRESSAVG: 47499500 -8.35114 44.3632 31.503 44.3632 13.1462 -26.2464 31.503 -26.2464 -10.7346 GPRESSAVG: 47499500 -8.56049 41.8142 31.3636 44.6183 12.8039 -27.8353 31.0052 -26.8582 -9.45671 TIMING: 47499500 CPU: 42640.8, 0.00842718/step Wall: 42640.8, 0.00842718/step, 5.85338 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47499500 1870.3905 10336.6960 6838.9096 90.8102 -67845.2841 -691.7953 0.0000 0.0000 21806.7379 -27593.5351 308.2096 -49400.2730 -27428.4337 308.2114 -212.4685 -190.2908 311042.3929 -1.9798 -1.7378 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 417.04 6.78956 -144.482 6.78956 312.338 118.892 -144.482 118.892 197.422 GPRESSURE: 47500000 458.441 -157.185 -240.563 4.73437 308.332 91.3485 -21.3967 1.76839 232.192 PRESSAVG: 47500000 23.0383 -26.4488 -8.70324 -26.4488 56.3664 15.5656 -8.70324 15.5656 1.39274 GPRESSAVG: 47500000 21.527 -26.5349 -7.53074 -23.3205 57.1931 16.2127 -9.21134 14.6482 0.603305 TIMING: 47500000 CPU: 42645, 0.00843812/step Wall: 42645, 0.00843812/step, 5.85981 hours remaining, 3875.500000 MB of memory 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 1867.8755 10312.5760 6853.3518 87.6968 -67733.7890 -718.8166 0.0000 0.0000 21747.8073 -27583.2982 307.3767 -49331.1055 -27413.5982 308.8000 308.9333 332.9885 310362.0738 26.9325 26.4411 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47500000 PRESSURE: 47500500 -306.242 298.89 42.9939 298.89 -3.59162 77.5431 42.9939 77.5431 -719.201 GPRESSURE: 47500500 -378.823 352.916 -37.1856 147.452 -39.0766 137.437 -78.436 107.007 -600.028 PRESSAVG: 47500500 -60.8518 -47.2312 -41.741 -47.2312 23.6613 -18.83 -41.741 -18.83 8.76624 GPRESSAVG: 47500500 -59.3702 -46.5632 -42.6928 -48.2652 23.0563 -20.3686 -40.8898 -17.3501 7.77288 TIMING: 47500500 CPU: 42649.3, 0.0084579/step Wall: 42649.3, 0.00845789/step, 5.87236 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47500500 1925.8434 10398.8506 6870.4955 88.7517 -67827.9117 -594.4549 0.0000 0.0000 21642.5921 -27495.8333 305.8896 -49138.4254 -27318.6594 308.7652 -343.0115 -339.3091 310613.0510 -9.4748 -9.5137 LDB: ============= START OF LOAD BALANCING ============== 42652.9 LDB: ============== END OF LOAD BALANCING =============== 42652.9 LDB: =============== DONE WITH MIGRATION ================ 42652.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42653.3 LDB: Largest compute 140 load 0.044152 is 14.8% of average load 0.299193 LDB: Average compute 0.010224 is 3.4% of average load 0.299193 LDB: TIME 42653.3 LOAD: AVG 0.299193 MAX 0.324398 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42653.3 LOAD: AVG 0.299193 MAX 0.324398 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42653.3 LOAD: AVG 0.299193 MAX 0.315416 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42653.3 LDB: =============== DONE WITH MIGRATION ================ 42653.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47501000 576.733 91.5141 140.502 91.5141 -9.13791 -262.532 140.502 -262.532 412.034 GPRESSURE: 47501000 671.323 137.602 66.0496 5.63763 63.1345 -143.238 17.0607 -160.938 281.195 PRESSAVG: 47501000 19.2441 -29.4454 20.0879 -29.4454 -24.4558 -42.3354 20.0879 -42.3354 -17.0002 GPRESSAVG: 47501000 20.6415 -31.5052 21.3854 -29.7726 -23.9545 -40.88 19.6729 -43.7522 -17.5309 TIMING: 47501000 CPU: 42653.5, 0.00845398/step Wall: 42653.5, 0.00845399/step, 5.86848 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47501000 1822.2486 10371.7882 6922.2683 84.4081 -67964.7420 -681.7426 0.0000 0.0000 22012.1885 -27433.5828 311.1134 -49445.7714 -27258.3780 308.7973 326.5430 338.5509 310224.1334 -7.4039 -6.9480 PRESSURE: 47501500 -61.6574 -685.25 -462.863 -685.25 343.916 -155.535 -462.863 -155.535 -59.1637 GPRESSURE: 47501500 103.948 -432.283 -368.708 -672.892 180.146 28.7526 -479.043 -23.8174 -11.988 PRESSAVG: 47501500 -20.799 -60.0151 5.07387 -60.0151 -17.6317 16.6255 5.07387 16.6255 15.2856 GPRESSAVG: 47501500 -22.2785 -57.9864 4.3907 -59.7801 -18.4376 15.6141 5.35344 19.3593 15.1348 TIMING: 47501500 CPU: 42657.7, 0.00842967/step Wall: 42657.7, 0.00842967/step, 5.85042 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47501500 1842.3078 10411.4849 6858.2057 92.4195 -67716.5917 -547.4156 0.0000 0.0000 22017.3628 -27042.2267 311.1865 -49059.5895 -26873.8983 310.4786 74.3649 90.7020 311067.8770 -7.7150 -8.5271 PRESSURE: 47502000 -126.681 378.508 -57.4344 378.508 -321.87 -98.3954 -57.4344 -98.3954 -345.23 GPRESSURE: 47502000 -167.736 362.426 119.204 424.488 -366.347 -94.8563 17.2015 -24.0693 -239.652 PRESSAVG: 47502000 -67.7752 17.1017 27.9675 17.1017 84.6098 -9.08628 27.9675 -9.08628 -17.7201 GPRESSAVG: 47502000 -68.5393 15.4277 26.8787 16.5069 86.2542 -9.22197 26.8361 -7.95189 -18.5017 TIMING: 47502000 CPU: 42661.9, 0.00841826/step Wall: 42661.9, 0.00841826/step, 5.84134 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47502000 1886.8454 10213.9002 6926.5070 84.5935 -67786.2297 -588.4970 0.0000 0.0000 21893.9573 -27368.9232 309.4424 -49262.8805 -27197.3875 310.3280 -264.5938 -257.9116 311197.3551 -0.2952 -0.2623 LDB: ============= START OF LOAD BALANCING ============== 42666.4 LDB: ============== END OF LOAD BALANCING =============== 42666.4 LDB: =============== DONE WITH MIGRATION ================ 42666.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42666.8 LDB: Largest compute 1414 load 0.046201 is 15.4% of average load 0.299138 LDB: Average compute 0.010251 is 3.4% of average load 0.299138 LDB: TIME 42666.8 LOAD: AVG 0.299138 MAX 0.323436 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42666.8 LOAD: AVG 0.299138 MAX 0.323436 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42666.8 LOAD: AVG 0.299138 MAX 0.315178 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42666.8 LDB: =============== DONE WITH MIGRATION ================ 42666.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47502500 87.7188 104.794 361.32 104.794 -412.32 22.5094 361.32 22.5094 -1087.33 GPRESSURE: 47502500 12.8248 -18.0267 222.643 29.8756 -316.284 -34.9491 508.968 22.3447 -1082.82 PRESSAVG: 47502500 -16.1645 -26.3516 -24.6684 -26.3516 78.3156 -13.3751 -24.6684 -13.3751 12.203 GPRESSAVG: 47502500 -15.3601 -27.0647 -27.0254 -25.9015 77.4164 -11.2958 -26.1472 -14.0584 11.8785 TIMING: 47502500 CPU: 42666.1, 0.00844603/step Wall: 42666.1, 0.00844602/step, 5.85943 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47502500 1925.4612 10391.7987 6898.4466 79.6185 -67640.7623 -825.1646 0.0000 0.0000 22076.6856 -27093.9164 312.0250 -49170.6020 -26923.5654 310.5655 -470.6452 -462.0945 310588.3580 24.7847 24.6449 PRESSURE: 47503000 70.6939 31.8436 73.1498 31.8436 406.252 -538.294 73.1498 -538.294 -55.5835 GPRESSURE: 47503000 156.933 83.619 227.877 -4.73981 375.294 -416.033 116.362 -618.827 -55.5777 PRESSAVG: 47503000 -59.6135 -24.131 -39.5509 -24.131 74.9053 26.0882 -39.5509 26.0882 -12.1531 GPRESSAVG: 47503000 -58.431 -23.8995 -39.1249 -23.4222 73.9659 25.8104 -39.1525 28.2437 -11.9396 TIMING: 47503000 CPU: 42670.3, 0.0083986/step Wall: 42670.3, 0.0083986/step, 5.82536 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47503000 1885.5241 10371.6349 6913.5609 80.2503 -67776.9295 -621.7655 0.0000 0.0000 22185.5030 -26962.2216 313.5630 -49147.7247 -26789.8287 312.0033 140.4542 158.8831 309642.6914 1.0462 1.1984 PRESSURE: 47503500 -80.9844 93.3191 28.6094 93.3191 -168.013 247.706 28.6094 247.706 65.1664 GPRESSURE: 47503500 -159.359 1.11403 -109.932 152.573 -28.4205 260.221 -46.1299 198.946 66.4425 PRESSAVG: 47503500 9.02466 -2.4696 -2.68304 -2.4696 -26.2479 -41.5432 -2.68304 -41.5432 -4.58473 GPRESSAVG: 47503500 11.7755 -2.24108 -5.17616 -4.89766 -27.5953 -42.3828 -0.803461 -43.2109 -5.78801 TIMING: 47503500 CPU: 42674.6, 0.00842067/step Wall: 42674.6, 0.00842067/step, 5.8395 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47503500 1863.2688 10413.7334 6884.6910 83.6831 -67965.8186 -530.0228 0.0000 0.0000 22043.5133 -27206.9517 311.5561 -49250.4650 -27032.3382 311.6766 -61.2770 -40.4456 311181.3049 -7.2693 -7.2026 LDB: ============= START OF LOAD BALANCING ============== 42679.9 LDB: ============== END OF LOAD BALANCING =============== 42679.9 LDB: =============== DONE WITH MIGRATION ================ 42679.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42680.2 LDB: Largest compute 1414 load 0.046454 is 15.5% of average load 0.300442 LDB: Average compute 0.010233 is 3.4% of average load 0.300442 LDB: TIME 42680.2 LOAD: AVG 0.300442 MAX 0.32767 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42680.2 LOAD: AVG 0.300442 MAX 0.32767 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42680.2 LOAD: AVG 0.300442 MAX 0.316773 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42680.2 LDB: =============== DONE WITH MIGRATION ================ 42680.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47504000 -644.498 12.2223 24.7708 12.2223 -497.131 -354.534 24.7708 -354.534 864.398 GPRESSURE: 47504000 -667.837 -83.3183 23.2045 121.044 -401.962 -408.078 -9.97515 -88.0196 887.425 PRESSAVG: 47504000 -13.8216 -34.741 36.2369 -34.741 7.05175 3.88747 36.2369 3.88747 -14.8012 GPRESSAVG: 47504000 -13.15 -32.4616 35.8765 -37.7651 6.16021 3.15693 36.7856 3.494 -14.7562 TIMING: 47504000 CPU: 42678.8, 0.00843676/step Wall: 42678.8, 0.00843677/step, 5.84949 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47504000 1873.6306 10266.8481 6916.4913 88.4722 -67885.2202 -613.1167 0.0000 0.0000 22041.0633 -27311.8314 311.5215 -49352.8947 -27135.8663 310.5028 -92.4102 -60.7914 310290.8664 -7.1904 -7.2487 PRESSURE: 47504500 -265.319 79.2929 76.674 79.2929 -234.664 131.307 76.674 131.307 -359.515 GPRESSURE: 47504500 -181.438 19.4416 57.6467 -164.977 -170.564 65.8795 134.762 96.6069 -348.861 PRESSAVG: 47504500 -28.4996 -50.298 2.65829 -50.298 46.5412 3.93756 2.65829 3.93756 2.07274 GPRESSAVG: 47504500 -28.4389 -50.0423 1.79733 -50.5618 46.5349 4.16814 2.67376 4.82542 2.9426 TIMING: 47504500 CPU: 42683, 0.00843443/step Wall: 42683, 0.00843443/step, 5.8467 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47504500 1859.0938 10331.6233 6873.8947 67.6018 -67841.3696 -606.0301 0.0000 0.0000 21933.7086 -27381.4776 310.0042 -49315.1862 -27205.4255 309.3176 -286.4992 -233.6210 309838.5000 6.7048 7.0129 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 12.8711 79.6779 306.123 79.6779 198.931 383.894 306.123 383.894 287.259 GPRESSURE: 47505000 116.59 280.367 279.615 3.97551 146.09 362.851 276.271 378.722 214.32 PRESSAVG: 47505000 -22.8715 -20.6729 -4.69666 -20.6729 23.465 -20.5687 -4.69666 -20.5687 -15.6148 GPRESSAVG: 47505000 -23.3384 -21.0158 -3.12253 -18.8927 21.4382 -22.0097 -6.48891 -20.1074 -16.6761 TIMING: 47505000 CPU: 42687.3, 0.00853093/step Wall: 42687.3, 0.00853093/step, 5.91241 hours remaining, 3875.500000 MB of memory 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 1835.8309 10267.1621 6910.4074 80.4190 -68202.2610 -227.7292 0.0000 0.0000 21858.9681 -27477.2028 308.9478 -49336.1709 -27305.2730 309.6643 166.3538 159.0000 310026.5188 -5.0071 -6.1921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47505000 PRESSURE: 47505500 -329.328 -260.906 -236.099 -260.906 -169.224 -20.8344 -236.099 -20.8344 -27.4831 GPRESSURE: 47505500 -168.552 -45.5609 -173.771 -87.5684 -2.87297 -6.01419 -260.914 58.6016 -279.342 PRESSAVG: 47505500 -46.2998 -41.8788 45.0158 -41.8788 -37.7077 34.2031 45.0158 34.2031 -4.45812 GPRESSAVG: 47505500 -45.1575 -40.6047 45.6137 -43.2821 -38.9142 35.3466 45.7942 32.9317 -5.70007 TIMING: 47505500 CPU: 42691.5, 0.00844679/step Wall: 42691.5, 0.00844679/step, 5.85292 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47505500 1901.4930 10262.6689 6913.7181 83.2035 -68103.3620 -611.2435 0.0000 0.0000 22141.1105 -27412.4114 312.9355 -49553.5219 -27243.3186 308.6266 -175.3449 -150.2556 310516.1988 -29.4885 -29.9239 LDB: ============= START OF LOAD BALANCING ============== 42693.4 LDB: ============== END OF LOAD BALANCING =============== 42693.4 LDB: =============== DONE WITH MIGRATION ================ 42693.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42693.8 LDB: Largest compute 1414 load 0.042085 is 14.0% of average load 0.300228 LDB: Average compute 0.010250 is 3.4% of average load 0.300228 LDB: TIME 42693.8 LOAD: AVG 0.300228 MAX 0.325402 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42693.8 LOAD: AVG 0.300228 MAX 0.325402 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42693.8 LOAD: AVG 0.300228 MAX 0.316648 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42693.8 LDB: =============== DONE WITH MIGRATION ================ 42693.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47506000 -30.8249 80.2619 -369.146 80.2619 -216.31 -42.5291 -369.146 -42.5291 -26.0482 GPRESSURE: 47506000 -9.29067 96.6948 -278.155 49.8605 -283.547 -79.3734 -432.961 -40.713 5.44243 PRESSAVG: 47506000 30.3929 -11.5897 31.269 -11.5897 -40.5607 8.04581 31.269 8.04581 9.68276 GPRESSAVG: 47506000 30.5617 -13.1144 32.9867 -12.8168 -39.4017 7.15173 30.8797 10.7002 10.1068 TIMING: 47506000 CPU: 42695.7, 0.00849263/step Wall: 42695.7, 0.00849263/step, 5.8835 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47506000 1922.8026 10301.6811 6908.8848 89.9182 -68080.8681 -396.2361 0.0000 0.0000 21842.3615 -27411.4560 308.7131 -49253.8175 -27246.2868 308.8089 -91.0610 -95.7985 311504.8647 -0.1617 0.4223 PRESSURE: 47506500 149.26 347.04 -4.34915 347.04 -747.15 212.201 -4.34915 212.201 476.38 GPRESSURE: 47506500 106.744 456.327 93.7432 134.251 -512.274 181.334 -134.993 162.378 307.892 PRESSAVG: 47506500 8.78511 -20.4151 -43.1676 -20.4151 60.4194 -20.3247 -43.1676 -20.3247 -38.0322 GPRESSAVG: 47506500 7.67743 -20.1128 -44.4814 -20.8152 59.451 -18.7525 -44.652 -20.2199 -37.9367 TIMING: 47506500 CPU: 42700, 0.00846258/step Wall: 42700, 0.00846258/step, 5.86151 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47506500 1849.7628 10343.4363 6867.8757 82.6434 -68006.4007 -379.6448 0.0000 0.0000 21904.2429 -27338.0843 309.5877 -49242.3272 -27179.8310 310.3775 -40.5030 -32.5457 310822.2132 10.3908 9.7306 PRESSURE: 47507000 169.327 145.94 144.262 145.94 568.788 -289.422 144.262 -289.422 783.862 GPRESSURE: 47507000 275.397 389.531 -145.041 111.496 600.494 -164.735 -39.9852 -350.719 627.991 PRESSAVG: 47507000 27.9212 -7.62047 5.1441 -7.62047 -40.3693 -33.3076 5.1441 -33.3076 -22.0424 GPRESSAVG: 47507000 28.145 -6.45495 4.08591 -9.52809 -39.653 -35.9539 5.75662 -34.0087 -21.9564 TIMING: 47507000 CPU: 42704.2, 0.00845286/step Wall: 42704.2, 0.00845286/step, 5.8536 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47507000 1844.1578 10261.0939 6904.5994 83.0622 -67974.7035 -410.6598 0.0000 0.0000 22181.8879 -27110.5620 313.5119 -49292.4499 -26935.2957 309.4714 507.3254 501.2941 311144.9185 -11.4968 -11.1548 LDB: ============= START OF LOAD BALANCING ============== 42707 LDB: ============== END OF LOAD BALANCING =============== 42707 LDB: =============== DONE WITH MIGRATION ================ 42707 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42707.3 LDB: Largest compute 1194 load 0.043130 is 14.4% of average load 0.299818 LDB: Average compute 0.010225 is 3.4% of average load 0.299818 LDB: TIME 42707.3 LOAD: AVG 0.299818 MAX 0.32401 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42707.3 LOAD: AVG 0.299818 MAX 0.32401 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42707.3 LOAD: AVG 0.299818 MAX 0.316227 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42707.3 LDB: =============== DONE WITH MIGRATION ================ 42707.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47507500 15.4173 -54.1874 -616.632 -54.1874 -362.786 -417.307 -616.632 -417.307 -5.5963 GPRESSURE: 47507500 86.6964 -34.7612 -431.676 -134.068 -386.093 -163.869 -333.273 -495.516 19.8844 PRESSAVG: 47507500 38.4862 -11.0609 14.718 -11.0609 -50.5687 13.1311 14.718 13.1311 11.5125 GPRESSAVG: 47507500 39.0347 -13.4865 14.9751 -6.95221 -50.0751 13.2091 14.8884 12.5404 12.4019 TIMING: 47507500 CPU: 42708.4, 0.00845438/step Wall: 42708.4, 0.00845438/step, 5.85348 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47507500 1863.4081 10331.6877 6931.2159 87.9785 -67562.5499 -688.2421 0.0000 0.0000 22126.6108 -26909.8910 312.7306 -49036.5017 -26734.1807 312.1617 -117.6550 -93.1706 312362.0446 -0.1900 0.4538 PRESSURE: 47508000 190.653 -40.9763 311.906 -40.9763 583.946 59.9642 311.906 59.9642 461.217 GPRESSURE: 47508000 -28.1108 -91.5944 254.732 20.5573 736.336 127.966 374.166 169.218 576.931 PRESSAVG: 47508000 33.7308 35.8183 28.8109 35.8183 16.6215 64.295 28.8109 64.295 4.37768 GPRESSAVG: 47508000 35.5799 35.9945 30.7271 34.6848 14.3727 64.7933 29.0539 67.3576 3.91286 TIMING: 47508000 CPU: 42712.6, 0.00840592/step Wall: 42712.6, 0.00840592/step, 5.81877 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47508000 1810.7756 10310.2873 6908.4976 91.8226 -67881.1941 -514.5933 0.0000 0.0000 21748.2792 -27526.1251 307.3834 -49274.4043 -27350.1512 310.9870 411.9385 428.3854 310206.5129 18.2433 17.9551 PRESSURE: 47508500 -301.842 -160.132 -50.2875 -160.132 283.536 112.027 -50.2875 112.027 121.257 GPRESSURE: 47508500 -90.1543 -284.795 -152.731 -211.804 250.644 170.476 -154.866 -0.832219 29.5769 PRESSAVG: 47508500 -35.444 -4.00211 81.705 -4.00211 102.5 -17.801 81.705 -17.801 -1.98878 GPRESSAVG: 47508500 -35.7654 -5.90565 79.9103 -6.35695 102.257 -18.0287 82.8321 -21.1027 0.991612 TIMING: 47508500 CPU: 42716.8, 0.00840851/step Wall: 42716.8, 0.00840851/step, 5.81939 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47508500 1868.2358 10316.8629 6920.4004 88.9124 -67837.5689 -588.9009 0.0000 0.0000 21878.4581 -27353.6002 309.2233 -49232.0583 -27174.6351 309.5978 34.3169 63.3556 310597.0104 21.6892 22.4942 LDB: ============= START OF LOAD BALANCING ============== 42720.5 LDB: ============== END OF LOAD BALANCING =============== 42720.5 LDB: =============== DONE WITH MIGRATION ================ 42720.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42720.8 LDB: Largest compute 145 load 0.043437 is 14.5% of average load 0.300355 LDB: Average compute 0.010235 is 3.4% of average load 0.300355 LDB: TIME 42720.8 LOAD: AVG 0.300355 MAX 0.32703 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42720.8 LOAD: AVG 0.300355 MAX 0.32703 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42720.8 LOAD: AVG 0.300355 MAX 0.316262 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42720.8 LDB: =============== DONE WITH MIGRATION ================ 42720.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47509000 607.244 158.749 -108.252 158.749 128.313 -37.1381 -108.252 -37.1381 297.49 GPRESSURE: 47509000 756.414 94.0436 -133.287 180.549 223.918 120.193 8.36503 -148.596 134.099 PRESSAVG: 47509000 -86.174 72.3603 4.31316 72.3603 84.0178 -10.3284 4.31316 -10.3284 24.3765 GPRESSAVG: 47509000 -83.911 74.3682 5.83453 71.6929 84.259 -10.0968 3.39689 -7.46639 22.6992 TIMING: 47509000 CPU: 42721, 0.00843301/step Wall: 42721, 0.00843301/step, 5.83517 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47509000 1854.1782 10419.7086 6929.7323 71.4398 -67951.9695 -549.2934 0.0000 0.0000 21865.8497 -27360.3543 309.0451 -49226.2040 -27183.9988 309.8293 344.3486 371.4771 310371.5960 7.4068 7.6824 PRESSURE: 47509500 -622.243 147.795 -483.46 147.795 -437.685 -32.3775 -483.46 -32.3775 -373.774 GPRESSURE: 47509500 -533.79 5.22585 -325.125 179.9 -537.652 -197.268 -492 -147.529 -377.77 PRESSAVG: 47509500 -51.9584 -29.9747 -19.1931 -29.9747 81.9225 -10.9858 -19.1931 -10.9858 -4.62253 GPRESSAVG: 47509500 -52.0357 -30.3928 -20.1116 -29.1052 79.8868 -13.5096 -20.7136 -10.6239 -3.77315 TIMING: 47509500 CPU: 42725.2, 0.00843072/step Wall: 42725.2, 0.00843072/step, 5.83242 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47509500 1904.5511 10418.8779 6890.4439 77.4638 -67941.5742 -655.5322 0.0000 0.0000 21952.3570 -27353.4126 310.2678 -49305.7696 -27180.3711 310.0461 -477.9008 -483.0710 311225.5469 8.4472 8.0260 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 -116.713 28.3598 46.9188 28.3598 -89.8452 82.341 46.9188 82.341 -532.162 GPRESSURE: 47510000 -136.02 -106.268 38.301 101.513 -231.057 -121.193 -78.9898 73.5278 -308.414 PRESSAVG: 47510000 44.4305 -7.66792 -40.0617 -7.66792 -1.64193 32.0993 -40.0617 32.0993 -25.6455 GPRESSAVG: 47510000 46.2719 -5.84096 -40.0859 -8.35234 -0.689799 31.8105 -40.7708 30.9683 -26.9576 TIMING: 47510000 CPU: 42729.5, 0.0085205/step Wall: 42729.5, 0.0085205/step, 5.89335 hours remaining, 3875.500000 MB of memory 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 1843.8254 10319.0976 6890.8228 93.8575 -67683.6909 -700.5100 0.0000 0.0000 21827.2349 -27409.3627 308.4993 -49236.5976 -27238.2068 309.4271 -246.2402 -225.1639 312122.3822 5.7143 6.2082 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47510000 LDB: ============= START OF LOAD BALANCING ============== 42734 LDB: ============== END OF LOAD BALANCING =============== 42734 LDB: =============== DONE WITH MIGRATION ================ 42734 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42734.4 LDB: Largest compute 145 load 0.046607 is 15.6% of average load 0.299393 LDB: Average compute 0.010206 is 3.4% of average load 0.299393 LDB: TIME 42734.4 LOAD: AVG 0.299393 MAX 0.324333 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42734.4 LOAD: AVG 0.299393 MAX 0.324333 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42734.4 LOAD: AVG 0.299393 MAX 0.315571 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42734.4 LDB: =============== DONE WITH MIGRATION ================ 42734.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47510500 135.831 -129.593 167.179 -129.593 -67.8298 228.898 167.179 228.898 607.747 GPRESSURE: 47510500 -61.2338 -112.625 308.898 -276.686 74.4577 -17.3794 225.348 471.092 702.614 PRESSAVG: 47510500 -3.42888 -26.5674 -37.4998 -26.5674 12.1487 -45.5995 -37.4998 -45.5995 9.08358 GPRESSAVG: 47510500 -3.07614 -29.7259 -38.1813 -26.0289 12.6862 -43.6267 -36.8819 -45.2886 9.33538 TIMING: 47510500 CPU: 42733.8, 0.00849443/step Wall: 42733.8, 0.00849443/step, 5.87413 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47510500 1855.0705 10352.3310 6939.2485 99.9701 -67998.8934 -559.7238 0.0000 0.0000 21848.2029 -27463.7942 308.7957 -49311.9971 -27283.9051 309.1508 225.2496 238.6126 311144.7790 5.9345 6.3151 PRESSURE: 47511000 -253.394 145.532 -276.495 145.532 -230.519 108.636 -276.495 108.636 -25.2284 GPRESSURE: 47511000 -261.171 4.39736 -293.845 215.599 -272.824 261.412 -298.077 -125.968 106.312 PRESSAVG: 47511000 -39.2141 30.0593 -35.2242 30.0593 119.075 -45.5298 -35.2242 -45.5298 1.68224 GPRESSAVG: 47511000 -39.672 29.6732 -34.8077 30.1843 119.434 -46.5867 -36.6217 -45.9934 0.349422 TIMING: 47511000 CPU: 42738, 0.00845912/step Wall: 42738, 0.00845912/step, 5.84854 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47511000 1915.3995 10502.5588 6925.3223 81.0682 -67730.0486 -614.2707 0.0000 0.0000 21947.3673 -26972.6032 310.1972 -48919.9705 -26791.5241 310.8764 -169.7138 -142.5611 310857.9429 27.1809 26.7038 PRESSURE: 47511500 -748.614 -29.8965 -407.586 -29.8965 -393.569 68.792 -407.586 68.792 -167.063 GPRESSURE: 47511500 -770.214 173.809 -424.518 -154.996 -385.752 -82.5917 -388.06 -49.5666 -141.569 PRESSAVG: 47511500 -12.393 -52.1457 -29.295 -52.1457 -35.919 31.4683 -29.295 31.4683 -29.7375 GPRESSAVG: 47511500 -13.6568 -50.7378 -29.0007 -51.6899 -37.561 31.6831 -28.6326 34.3523 -29.1204 TIMING: 47511500 CPU: 42742.2, 0.00845699/step Wall: 42742.2, 0.00845699/step, 5.8459 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47511500 1887.3830 10351.8269 6918.5835 82.1398 -67516.6038 -829.9629 0.0000 0.0000 22053.7392 -27052.8943 311.7007 -49106.6334 -26870.9138 311.0356 -436.4152 -432.5118 311899.4474 -26.0165 -26.7794 LDB: ============= START OF LOAD BALANCING ============== 42747.6 LDB: ============== END OF LOAD BALANCING =============== 42747.6 LDB: =============== DONE WITH MIGRATION ================ 42747.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42747.9 LDB: Largest compute 1414 load 0.045637 is 15.3% of average load 0.298098 LDB: Average compute 0.010174 is 3.4% of average load 0.298098 LDB: TIME 42747.9 LOAD: AVG 0.298098 MAX 0.319431 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42747.9 LOAD: AVG 0.298098 MAX 0.319431 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42747.9 LOAD: AVG 0.298098 MAX 0.314331 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42747.9 LDB: =============== DONE WITH MIGRATION ================ 42747.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47512000 -334.478 -284.374 109.168 -284.374 -489.671 133.313 109.168 133.313 341.851 GPRESSURE: 47512000 -239.344 -43.0924 228.367 -456.914 -472.275 227.538 204.406 49.005 268.298 PRESSAVG: 47512000 -15.5002 -4.32647 22.3595 -4.32647 -22.8597 18.3634 22.3595 18.3634 1.54173 GPRESSAVG: 47512000 -14.435 -3.94969 25.7346 -4.84404 -22.5041 19.8362 20.4065 16.8207 2.58155 TIMING: 47512000 CPU: 42746.5, 0.0084753/step Wall: 42746.5, 0.0084753/step, 5.85737 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47512000 1879.1207 10438.2570 6883.3388 90.9758 -67903.1397 -481.9057 0.0000 0.0000 21977.4378 -27115.9153 310.6222 -49093.3531 -26950.4371 310.2970 -160.7659 -147.7737 311627.4484 -12.2727 -11.4525 PRESSURE: 47512500 295.33 210.383 56.5795 210.383 66.7869 -48.8408 56.5795 -48.8408 -318.212 GPRESSURE: 47512500 130.273 298.357 -4.53025 95.5249 86.3005 -27.6887 59.8228 -137.254 -140.261 PRESSAVG: 47512500 6.86477 28.0809 -31.1952 28.0809 70.2359 41.8402 -31.1952 41.8402 5.6311 GPRESSAVG: 47512500 6.57631 27.6424 -29.9567 30.1045 70.1614 40.8117 -28.9563 41.3346 6.59092 TIMING: 47512500 CPU: 42750.7, 0.00842435/step Wall: 42750.7, 0.00842434/step, 5.82099 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47512500 1916.5920 10286.8844 6835.5314 77.8962 -67903.6293 -532.9141 0.0000 0.0000 21980.3919 -27339.2474 310.6640 -49319.6393 -27167.9111 309.5122 14.6350 25.4378 311664.9876 27.5773 27.7762 PRESSURE: 47513000 -405.566 -98.6595 -230.098 -98.6595 -180.153 183.162 -230.098 183.162 110.178 GPRESSURE: 47513000 -341.225 -303.156 -176.013 104.596 -90.7838 374.831 -334.169 91.0198 51.7801 PRESSAVG: 47513000 -36.6615 48.587 -85.8824 48.587 79.2716 73.9781 -85.8824 73.9781 20.4201 GPRESSAVG: 47513000 -38.3994 48.4294 -86.2522 49.4328 78.5741 78.6748 -87.8337 71.5984 22.6656 TIMING: 47513000 CPU: 42754.9, 0.00844346/step Wall: 42754.9, 0.00844347/step, 5.83303 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47513000 1921.9737 10317.7902 6864.4163 81.0000 -67681.3330 -764.3989 0.0000 0.0000 21825.9251 -27434.6267 308.4808 -49260.5518 -27262.6465 309.5467 -158.5138 -126.7430 310965.9690 21.0101 20.9468 PRESSURE: 47513500 -315.898 -5.25387 531.363 -5.25387 332.266 260.682 531.363 260.682 531.497 GPRESSURE: 47513500 -112.715 -31.8387 450.508 126.16 221.174 252.671 486.167 308.391 439.811 PRESSAVG: 47513500 3.24577 71.2715 -4.24486 71.2715 30.4051 92.9686 -4.24486 92.9686 -22.2746 GPRESSAVG: 47513500 4.93314 73.7783 -3.94018 69.1252 31.1216 93.7162 -1.85419 94.9875 -21.9549 TIMING: 47513500 CPU: 42759.1, 0.00848019/step Wall: 42759.1, 0.00848019/step, 5.85722 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47513500 1928.9939 10411.0457 6912.9023 74.3565 -67984.3589 -567.6563 0.0000 0.0000 22009.1416 -27215.5752 311.0703 -49224.7168 -27050.0347 310.9598 182.6217 182.7567 310989.5879 3.7921 4.6999 LDB: ============= START OF LOAD BALANCING ============== 42761.1 LDB: ============== END OF LOAD BALANCING =============== 42761.1 LDB: =============== DONE WITH MIGRATION ================ 42761.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42761.4 LDB: Largest compute 1414 load 0.044382 is 14.8% of average load 0.298929 LDB: Average compute 0.010212 is 3.4% of average load 0.298929 LDB: TIME 42761.4 LOAD: AVG 0.298929 MAX 0.324634 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42761.4 LOAD: AVG 0.298929 MAX 0.324634 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42761.4 LOAD: AVG 0.298929 MAX 0.315114 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42761.4 LDB: =============== DONE WITH MIGRATION ================ 42761.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47514000 -348.67 -135.666 -186.631 -135.666 -339.208 -160.237 -186.631 -160.237 -332.286 GPRESSURE: 47514000 -378.682 -38.9388 -210.829 -94.8577 -258.647 -236.519 -209.92 -189.031 -381.205 PRESSAVG: 47514000 -52.3472 24.7357 44.5176 24.7357 36.603 0.00395322 44.5176 0.00395324 22.6923 GPRESSAVG: 47514000 -53.8677 22.2825 47.3619 26.1194 38.256 0.689225 44.2118 0.59607 21.2475 TIMING: 47514000 CPU: 42763.4, 0.00849449/step Wall: 42763.4, 0.00849449/step, 5.86591 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47514000 1884.4593 10442.6736 6925.4925 87.2330 -67710.4541 -722.8066 0.0000 0.0000 22159.1999 -26934.2024 313.1912 -49093.4024 -26758.4631 311.8687 -340.0547 -339.5112 311900.2533 2.3160 1.8786 PRESSURE: 47514500 -280.464 180.95 294.068 180.95 -221.367 357.43 294.068 357.43 122.038 GPRESSURE: 47514500 -253.059 183.967 298.82 206.47 -70.891 283.995 248.307 255.18 28.9343 PRESSAVG: 47514500 52.6286 -23.3474 -26.6088 -23.3474 -21.8531 -12.7453 -26.6088 -12.7453 14.0452 GPRESSAVG: 47514500 52.6156 -21.4084 -26.1639 -24.1487 -22.5283 -14.9947 -25.1317 -13.6158 13.026 TIMING: 47514500 CPU: 42767.6, 0.00851226/step Wall: 42767.6, 0.00851226/step, 5.877 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47514500 1927.0779 10402.3413 6920.0663 91.0787 -67891.9998 -633.5747 0.0000 0.0000 21830.6731 -27354.3372 308.5479 -49185.0103 -27186.1581 311.7872 -126.5980 -98.3384 311673.9998 14.9402 14.3711 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 -1024.89 58.052 103.875 58.052 -358.914 244.299 103.875 244.299 -900.582 GPRESSURE: 47515000 -1090.59 54.8898 84.7692 102.577 -329.812 14.9373 158.26 205.706 -818.276 PRESSAVG: 47515000 15.7743 -25.3317 -12.772 -25.3317 -5.43519 25.9066 -12.772 25.9066 16.3113 GPRESSAVG: 47515000 14.4191 -23.8724 -12.9776 -26.2949 -6.59571 25.6354 -12.8076 27.0312 14.8619 TIMING: 47515000 CPU: 42771.9, 0.00855948/step Wall: 42771.9, 0.00855948/step, 5.90842 hours remaining, 3875.500000 MB of memory 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 1929.9642 10420.2009 6839.5782 88.3414 -67851.0457 -627.4877 0.0000 0.0000 21975.9198 -27224.5289 310.6008 -49200.4487 -27056.7754 309.7909 -761.4612 -746.2268 311122.7836 8.8835 7.5618 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47515000 LDB: ============= START OF LOAD BALANCING ============== 42774.7 LDB: ============== END OF LOAD BALANCING =============== 42774.7 LDB: =============== DONE WITH MIGRATION ================ 42774.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42775.1 LDB: Largest compute 1414 load 0.044053 is 14.7% of average load 0.299482 LDB: Average compute 0.010220 is 3.4% of average load 0.299482 LDB: TIME 42775.1 LOAD: AVG 0.299482 MAX 0.318671 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42775.1 LOAD: AVG 0.299482 MAX 0.318671 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42775.1 LOAD: AVG 0.299482 MAX 0.315714 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42775.1 LDB: =============== DONE WITH MIGRATION ================ 42775.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47515500 1422.07 286.695 75.5681 286.695 871.627 -67.1002 75.5681 -67.1002 -96.0594 GPRESSURE: 47515500 1163.72 179.892 20.1732 307.482 966.113 64.0688 -17.7346 163.494 73.9543 PRESSAVG: 47515500 -71.879 -7.3916 -36.0338 -7.3916 38.9449 17.2749 -36.0338 17.2749 -10.0979 GPRESSAVG: 47515500 -73.4335 -6.22368 -35.2345 -5.99993 39.4344 18.2136 -36.1116 13.1734 -11.4994 TIMING: 47515500 CPU: 42776.2, 0.00849139/step Wall: 42776.2, 0.00849139/step, 5.86024 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47515500 1862.0421 10364.9435 6862.5272 91.4650 -68088.5190 -309.3697 0.0000 0.0000 22039.8480 -27177.0628 311.5043 -49216.9109 -27004.5633 310.3462 732.5473 734.5951 311127.4223 -14.3440 -15.1662 PRESSURE: 47516000 -426.967 -265.51 458.131 -265.51 7.0936 134.849 458.131 134.849 -570.449 GPRESSURE: 47516000 -172.787 -225.431 478.168 -59.4404 -127.493 132.73 539.153 402.832 -604.133 PRESSAVG: 47516000 11.2246 0.865692 23.8315 0.865692 -12.3912 -55.8917 23.8315 -55.8917 17.7542 GPRESSAVG: 47516000 12.3754 -0.446674 23.3697 1.81352 -12.6431 -57.8038 24.0155 -55.1877 18.4423 TIMING: 47516000 CPU: 42780.4, 0.00844017/step Wall: 42780.4, 0.00844017/step, 5.82372 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47516000 1933.0696 10382.4517 6879.2189 89.5477 -67905.7797 -555.1523 0.0000 0.0000 21950.6340 -27226.0101 310.2434 -49176.6441 -27053.0037 310.2292 -330.1075 -301.4711 311929.9835 5.5292 6.0582 PRESSURE: 47516500 -72.3726 89.6285 -0.561545 89.6285 -161.966 -309.815 -0.561545 -309.815 -692.869 GPRESSURE: 47516500 -7.63212 191.651 -106.188 101.472 -365.992 -147.252 63.4499 -339.385 -436.51 PRESSAVG: 47516500 5.60121 18.1073 -7.3018 18.1073 26.5925 -35.0724 -7.3018 -35.0724 -6.85971 GPRESSAVG: 47516500 3.28638 18.1886 -6.26582 16.6455 26.3689 -36.239 -8.27662 -33.3975 -5.378 TIMING: 47516500 CPU: 42784.6, 0.00844126/step Wall: 42784.6, 0.00844126/step, 5.82329 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47516500 1857.1341 10264.9018 6919.5879 62.7725 -68007.1925 -504.1411 0.0000 0.0000 21921.9664 -27484.9709 309.8382 -49406.9373 -27308.8745 309.9876 -309.0692 -270.0448 310877.0835 8.4447 8.0924 LDB: ============= START OF LOAD BALANCING ============== 42788.3 LDB: ============== END OF LOAD BALANCING =============== 42788.3 LDB: =============== DONE WITH MIGRATION ================ 42788.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42788.6 LDB: Largest compute 140 load 0.046302 is 15.4% of average load 0.300140 LDB: Average compute 0.010230 is 3.4% of average load 0.300140 LDB: TIME 42788.6 LOAD: AVG 0.30014 MAX 0.33118 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42788.6 LOAD: AVG 0.30014 MAX 0.33118 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42788.6 LOAD: AVG 0.30014 MAX 0.316416 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42788.6 LDB: =============== DONE WITH MIGRATION ================ 42788.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47517000 20.1938 36.1325 185.649 36.1325 276.611 253.845 185.649 253.845 776.755 GPRESSURE: 47517000 219.429 110.041 56.5769 -52.9086 189.441 207.551 265.68 102.54 676.29 PRESSAVG: 47517000 53.0095 -10.8816 -65.0723 -10.8816 -15.626 -1.82125 -65.0723 -1.82125 6.7413 GPRESSAVG: 47517000 52.5344 -9.73982 -64.4034 -10.1357 -16.8355 -1.11892 -65.7188 -3.24296 7.7999 TIMING: 47517000 CPU: 42788.8, 0.00848672/step Wall: 42788.8, 0.00848672/step, 5.85348 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47517000 1851.6513 10291.3817 6909.9231 87.3898 -67765.8897 -704.8066 0.0000 0.0000 21839.2187 -27491.1318 308.6687 -49330.3505 -27326.2778 308.9052 357.8533 361.7199 311578.2976 14.7083 14.4996 PRESSURE: 47517500 -59.6956 150.722 357.105 150.722 -404.849 -288.899 357.105 -288.899 134.426 GPRESSURE: 47517500 -150.993 147.218 162.923 382.939 -192.265 -332.168 416.948 -217.475 84.2281 PRESSAVG: 47517500 45.4383 41.5974 -11.1048 41.5974 -18.617 48.7978 -11.1048 48.7978 -7.2574 GPRESSAVG: 47517500 45.4089 41.1134 -11.8944 41.625 -18.7823 45.3576 -11.2177 48.1375 -6.54254 TIMING: 47517500 CPU: 42793, 0.00839816/step Wall: 42793, 0.00839816/step, 5.79123 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47517500 1848.8435 10368.3602 6871.6985 87.3741 -67776.6802 -620.9327 0.0000 0.0000 21861.4714 -27359.8651 308.9832 -49221.3365 -27181.0474 309.5624 -110.0396 -86.3431 310870.1315 6.5213 6.6947 PRESSURE: 47518000 -404.126 -76.2956 -42.1894 -76.2956 532.475 -259.282 -42.1894 -259.282 104.214 GPRESSURE: 47518000 -323.127 184.379 279.987 -13.1498 413.401 -194.828 -105.214 -410.564 119.412 PRESSAVG: 47518000 -28.4729 -15.973 -41.0516 -15.973 38.8006 -8.04525 -41.0516 -8.04525 -20.8677 GPRESSAVG: 47518000 -28.5614 -16.4763 -37.7568 -17.9802 38.3885 -7.62497 -40.4853 -10.0044 -21.409 TIMING: 47518000 CPU: 42797.2, 0.00841178/step Wall: 42797.2, 0.00841178/step, 5.79945 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47518000 1888.5345 10372.6875 6947.9561 93.7351 -67917.8155 -561.5336 0.0000 0.0000 21841.4908 -27334.9452 308.7008 -49176.4360 -27152.0047 308.9239 77.5212 69.8956 311020.9285 -3.5133 -3.8606 LDB: ============= START OF LOAD BALANCING ============== 42801.7 LDB: ============== END OF LOAD BALANCING =============== 42801.7 LDB: =============== DONE WITH MIGRATION ================ 42801.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42802.1 LDB: Largest compute 1480 load 0.043543 is 14.5% of average load 0.299291 LDB: Average compute 0.010206 is 3.4% of average load 0.299291 LDB: TIME 42802.1 LOAD: AVG 0.299291 MAX 0.325343 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42802.1 LOAD: AVG 0.299291 MAX 0.325343 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42802.1 LOAD: AVG 0.299291 MAX 0.314792 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42802.1 LDB: =============== DONE WITH MIGRATION ================ 42802.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47518500 -251.468 -81.4814 -289.24 -81.4814 431.737 -209.342 -289.24 -209.342 -28.8033 GPRESSURE: 47518500 -268.608 18.7915 -333.988 -14.4133 350.878 -267.098 -197.539 -201.764 113.615 PRESSAVG: 47518500 30.4813 2.01956 -62.5085 2.01956 35.6887 14.5448 -62.5085 14.5448 29.8527 GPRESSAVG: 47518500 27.9201 2.56661 -63.6486 1.12374 36.5661 14.3201 -64.6944 13.0892 28.9057 TIMING: 47518500 CPU: 42801.5, 0.00845058/step Wall: 42801.5, 0.00845058/step, 5.82503 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47518500 1866.3946 10272.2392 6935.0636 76.8873 -67657.9960 -800.7035 0.0000 0.0000 22254.0820 -27054.0327 314.5323 -49308.1148 -26879.9433 310.1321 50.4885 65.2950 311144.0001 32.0076 31.1306 PRESSURE: 47519000 -386.788 -121.354 -54.1105 -121.354 18.9229 366.777 -54.1105 366.777 -3.82081 GPRESSURE: 47519000 -335.236 -150.462 -211.108 -13.0818 7.15003 305.342 -128.009 279.815 -1.58699 PRESSAVG: 47519000 -25.0946 -31.859 -20.097 -31.859 37.737 21.674 -20.097 21.674 3.79536 GPRESSAVG: 47519000 -24.502 -32.1722 -20.2929 -29.5195 35.6352 23.0947 -19.3896 22.8043 3.86418 TIMING: 47519000 CPU: 42805.7, 0.00847893/step Wall: 42805.7, 0.00847893/step, 5.84339 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47519000 1805.9398 10365.2273 6902.3702 81.4527 -67482.6654 -729.4336 0.0000 0.0000 21928.2501 -27128.8588 309.9270 -49057.1089 -26951.2616 311.2654 -123.8953 -109.8912 312494.9030 5.4792 4.9991 PRESSURE: 47519500 -58.4189 -185.137 -56.2366 -185.137 -95.6832 445.051 -56.2366 445.051 -497.498 GPRESSURE: 47519500 -95.2356 -150.583 -148.221 -207.263 -105.592 423.985 -116.111 333.622 -344.119 PRESSAVG: 47519500 5.54149 -33.5092 -69.0985 -33.5092 102.542 27.8696 -69.0985 27.8696 13.3668 GPRESSAVG: 47519500 5.10014 -34.4456 -69.3217 -34.7974 100.217 28.726 -68.7683 27.1767 13.1473 TIMING: 47519500 CPU: 42809.9, 0.00844095/step Wall: 42809.9, 0.00844094/step, 5.81604 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47519500 1885.8568 10319.7557 6891.5238 73.7035 -67448.7470 -684.0104 0.0000 0.0000 21944.0419 -27017.8757 310.1502 -48961.9176 -26841.7928 310.1731 -217.1999 -181.6490 312713.2041 40.4835 39.4881 LDB: ============= START OF LOAD BALANCING ============== 42815.3 LDB: ============== END OF LOAD BALANCING =============== 42815.3 LDB: =============== DONE WITH MIGRATION ================ 42815.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42815.6 LDB: Largest compute 2961 load 0.043766 is 14.7% of average load 0.297772 LDB: Average compute 0.010171 is 3.4% of average load 0.297772 LDB: TIME 42815.6 LOAD: AVG 0.297772 MAX 0.324211 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42815.6 LOAD: AVG 0.297772 MAX 0.324211 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42815.6 LOAD: AVG 0.297772 MAX 0.314096 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42815.6 LDB: =============== DONE WITH MIGRATION ================ 42815.6 Info: useSync: 1 useProxySync: 0 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 -23.2651 -7.98874 310.495 -7.98874 353.659 407.617 310.495 407.617 393.32 GPRESSURE: 47520000 138.266 13.0026 347.73 -62.2333 210.401 322.395 268.97 395.476 406.115 PRESSAVG: 47520000 -17.081 -49.7416 -26.3449 -49.7416 27.5806 -1.97524 -26.3449 -1.97524 -13.1277 GPRESSAVG: 47520000 -19.4206 -50.084 -25.2187 -47.178 26.4278 -0.53671 -25.2298 -3.80473 -11.8658 TIMING: 47520000 CPU: 42814.2, 0.00849713/step Wall: 42814.2, 0.00849713/step, 5.85358 hours remaining, 3875.500000 MB of memory 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 1904.9102 10316.5544 6887.1910 82.5612 -67960.0273 -336.8186 0.0000 0.0000 21925.7998 -27179.8292 309.8924 -49105.6291 -27006.4003 309.9291 241.2379 251.5939 312207.3079 -0.8760 -1.6195 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47520000 PRESSURE: 47520500 -85.0059 124.278 -45.8435 124.278 242.901 156.677 -45.8435 156.677 27.8404 GPRESSURE: 47520500 -16.1675 6.6129 30.67 192.885 321.544 185.697 46.8606 195.46 -151.229 PRESSAVG: 47520500 41.0098 -42.2066 11.1716 -42.2066 -16.398 27.6943 11.1716 27.6943 5.30406 GPRESSAVG: 47520500 40.5447 -41.7871 10.3507 -41.9201 -16.4529 29.332 11.5407 28.4437 5.54017 TIMING: 47520500 CPU: 42818.4, 0.00843219/step Wall: 42818.4, 0.00843219/step, 5.80767 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47520500 1882.2118 10475.2141 6907.8337 86.4829 -67650.8773 -655.3981 0.0000 0.0000 21969.0935 -26985.4394 310.5043 -48954.5329 -26814.9623 310.8246 61.9117 51.3825 311632.4853 9.9720 9.8773 PRESSURE: 47521000 175.992 -95.6399 212.75 -95.6399 442.265 184.408 212.75 184.408 299.727 GPRESSURE: 47521000 290.36 -135.427 188.713 21.0855 404.036 160.9 -45.1082 22.7872 280.863 PRESSAVG: 47521000 -23.7394 -69.3849 -56.9711 -69.3849 12.1334 5.17835 -56.9711 5.17835 9.16873 GPRESSAVG: 47521000 -23.5398 -69.1857 -57.9455 -70.226 13.979 4.03781 -55.5835 2.7692 9.28586 TIMING: 47521000 CPU: 42822.6, 0.00844023/step Wall: 42822.6, 0.00844023/step, 5.81204 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47521000 1881.6318 10274.2241 6878.0898 84.4098 -67729.4328 -484.3467 0.0000 0.0000 21899.5552 -27195.8687 309.5215 -49095.4238 -27021.0888 310.3088 305.9947 325.0865 312366.6648 -0.8124 -0.0917 PRESSURE: 47521500 -1208.64 -280.759 218.487 -280.759 -441.462 176.497 218.487 176.497 -351.042 GPRESSURE: 47521500 -1213.41 -376.518 164.284 -272.713 -269.795 57.6672 -44.0287 -46.4346 -467.434 PRESSAVG: 47521500 1.41964 -3.96371 -28.3518 -3.96371 17.9163 -78.0827 -28.3518 -78.0827 -4.6262 GPRESSAVG: 47521500 2.77046 -5.28932 -27.8676 -4.40334 19.1289 -78.4699 -28.5156 -76.9418 -4.38373 TIMING: 47521500 CPU: 42826.8, 0.00840881/step Wall: 42826.8, 0.00840881/step, 5.78924 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47521500 1875.7554 10341.5327 6913.4674 69.8532 -67281.4193 -892.1281 0.0000 0.0000 21982.2815 -26990.6572 310.6907 -48972.9387 -26820.6453 310.4977 -667.0497 -650.2126 313013.8505 4.9032 5.8385 LDB: ============= START OF LOAD BALANCING ============== 42828.8 LDB: ============== END OF LOAD BALANCING =============== 42828.8 LDB: =============== DONE WITH MIGRATION ================ 42828.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42829.1 LDB: Largest compute 1414 load 0.041774 is 13.9% of average load 0.299516 LDB: Average compute 0.010220 is 3.4% of average load 0.299516 LDB: TIME 42829.1 LOAD: AVG 0.299516 MAX 0.3265 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42829.1 LOAD: AVG 0.299516 MAX 0.3265 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42829.1 LOAD: AVG 0.299516 MAX 0.315645 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42829.1 LDB: =============== DONE WITH MIGRATION ================ 42829.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47522000 850.288 -167.548 208.186 -167.548 222.851 27.1937 208.186 27.1937 488.995 GPRESSURE: 47522000 816.523 -261.485 360.425 -35.3582 338.625 181.537 256.295 -65.537 450.237 PRESSAVG: 47522000 15.3177 -25.1237 33.5013 -25.1237 -32.2468 -28.025 33.5013 -28.025 10.4021 GPRESSAVG: 47522000 15.8382 -24.9321 34.5958 -23.6496 -30.9087 -26.535 35.4941 -28.026 11.0499 TIMING: 47522000 CPU: 42831, 0.0084374/step Wall: 42831, 0.0084374/step, 5.80774 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47522000 1828.6115 10446.4718 6851.8253 77.5017 -67936.5899 -218.9407 0.0000 0.0000 22022.5741 -26928.5463 311.2602 -48951.1203 -26759.9940 310.3666 520.7114 535.1287 311968.7473 -2.1757 -1.3402 PRESSURE: 47522500 113.715 81.193 454.891 81.193 220.932 -290.118 454.891 -290.118 168.027 GPRESSURE: 47522500 182.172 193.462 467.506 166.01 367.642 -244.749 397.145 -491.567 42.427 PRESSAVG: 47522500 -20.3322 -47.8611 -33.5371 -47.861 4.94907 -40.7205 -33.5371 -40.7205 19.7542 GPRESSAVG: 47522500 -21.5763 -47.0614 -34.909 -48.1177 5.46172 -41.1956 -33.0272 -40.6579 20.8034 TIMING: 47522500 CPU: 42835.2, 0.00838089/step Wall: 42835.2, 0.00838089/step, 5.76768 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47522500 1868.8289 10312.8723 6905.5820 79.5140 -67741.8507 -474.9458 0.0000 0.0000 22039.7432 -27010.2560 311.5029 -49049.9993 -26832.0127 311.6338 167.5580 197.4137 312392.5860 1.4570 1.5629 PRESSURE: 47523000 100.755 104.794 -187.21 104.794 985.791 180.982 -187.21 180.982 -229.195 GPRESSURE: 47523000 216.937 44.1027 -73.7545 309.814 743.013 169.498 -42.6361 81.7861 -75.6004 PRESSAVG: 47523000 -97.5163 -8.12416 -64.3616 -8.12416 64.3161 -28.4875 -64.3616 -28.4875 5.30289 GPRESSAVG: 47523000 -97.9807 -7.40941 -64.8611 -6.67534 64.9433 -28.9076 -63.0453 -27.321 5.02823 TIMING: 47523000 CPU: 42839.4, 0.00842576/step Wall: 42839.4, 0.00842576/step, 5.79739 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47523000 1843.2658 10457.0667 6887.3460 91.6092 -68043.4151 -343.4147 0.0000 0.0000 22038.0053 -27069.5369 311.4783 -49107.5422 -26897.9928 311.1155 285.7838 294.7834 312801.2594 -9.2991 -9.3364 LDB: ============= START OF LOAD BALANCING ============== 42842.2 LDB: ============== END OF LOAD BALANCING =============== 42842.2 LDB: =============== DONE WITH MIGRATION ================ 42842.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42842.6 LDB: Largest compute 248 load 0.044547 is 14.9% of average load 0.299088 LDB: Average compute 0.010170 is 3.4% of average load 0.299088 LDB: TIME 42842.6 LOAD: AVG 0.299088 MAX 0.328455 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42842.6 LOAD: AVG 0.299088 MAX 0.328455 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42842.6 LOAD: AVG 0.299088 MAX 0.315479 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42842.6 LDB: =============== DONE WITH MIGRATION ================ 42842.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47523500 -91.6165 -95.9323 -93.5735 -95.9323 213.831 419.562 -93.5735 419.562 9.76726 GPRESSURE: 47523500 -142.681 -73.0711 -139.689 -211.943 469.031 176.255 -143.43 370.795 -133.354 PRESSAVG: 47523500 -36.1555 25.0781 14.7033 25.0781 33.0957 -6.68231 14.7033 -6.68231 -4.58973 GPRESSAVG: 47523500 -36.9656 25.1986 13.959 25.3985 31.5504 -5.92974 12.6088 -5.96643 -4.92786 TIMING: 47523500 CPU: 42843.7, 0.00846967/step Wall: 42843.7, 0.00846967/step, 5.82643 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47523500 1895.1513 10203.5823 6891.9236 74.2949 -68012.4766 -428.5611 0.0000 0.0000 21860.0540 -27516.0316 308.9632 -49376.0856 -27337.4443 309.9487 43.9938 64.3320 312509.6582 -2.5499 -3.4477 PRESSURE: 47524000 -221.993 60.0288 -36.9512 60.0288 263.46 -92.3551 -36.9512 -92.3551 250.38 GPRESSURE: 47524000 -370.024 -69.3142 -40.338 108.255 374.674 -104.324 -57.0575 -120.842 397.102 PRESSAVG: 47524000 -11.8109 -16.6496 -24.3582 -16.6496 114.6 10.2948 -24.3582 10.2948 8.43123 GPRESSAVG: 47524000 -11.1957 -14.2988 -25.7123 -16.4561 114.914 9.52184 -24.6034 11.67 10.1785 TIMING: 47524000 CPU: 42847.9, 0.00848188/step Wall: 42847.9, 0.00848188/step, 5.83365 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47524000 1794.6923 10252.6813 6866.0431 86.2717 -67816.0823 -496.0479 0.0000 0.0000 21891.1798 -27421.2619 309.4031 -49312.4418 -27245.3586 308.0187 97.2821 133.9175 310865.9357 37.0735 37.9655 PRESSURE: 47524500 -90.0937 343.322 -274.765 343.322 303.911 98.8597 -274.765 98.8597 -104.138 GPRESSURE: 47524500 -27.2404 221.399 -207.908 337.502 263.499 101.036 -321.632 76.418 -125.853 PRESSAVG: 47524500 -57.6589 -34.5648 -52.9509 -34.5648 78.1411 61.914 -52.9509 61.914 -30.0161 GPRESSAVG: 47524500 -59.1623 -36.3672 -54.0589 -35.7065 76.1909 60.6764 -51.3726 61.5283 -29.2948 TIMING: 47524500 CPU: 42852.2, 0.00851927/step Wall: 42852.2, 0.00851927/step, 5.85818 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47524500 1844.9540 10365.3774 6876.8492 68.7240 -67668.0180 -439.2912 0.0000 0.0000 21848.6607 -27102.7439 308.8022 -48951.4046 -26934.5106 310.3841 36.5597 36.8020 310912.6905 -3.1780 -4.0888 LDB: ============= START OF LOAD BALANCING ============== 42855.8 LDB: ============== END OF LOAD BALANCING =============== 42855.8 LDB: =============== DONE WITH MIGRATION ================ 42855.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42856.2 LDB: Largest compute 2961 load 0.049479 is 16.5% of average load 0.299513 LDB: Average compute 0.010216 is 3.4% of average load 0.299513 LDB: TIME 42856.2 LOAD: AVG 0.299513 MAX 0.325466 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42856.2 LOAD: AVG 0.299513 MAX 0.325466 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42856.2 LOAD: AVG 0.299513 MAX 0.315689 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42856.2 LDB: =============== DONE WITH MIGRATION ================ 42856.2 Info: useSync: 1 useProxySync: 0 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 357.643 -11.0893 303.595 -11.0893 180.572 141.705 303.595 141.705 -162.952 GPRESSURE: 47525000 368.813 -125.604 267.062 101.461 190.152 195.787 -35.266 291.18 -83.7707 PRESSAVG: 47525000 -33.6051 -29.5585 -51.3856 -29.5585 47.8958 96.2911 -51.3856 96.2911 24.1064 GPRESSAVG: 47525000 -32.6866 -28.0608 -50.4727 -28.6162 48.989 97.8909 -51.3414 95.814 22.4183 TIMING: 47525000 CPU: 42856.5, 0.00855683/step Wall: 42856.5, 0.00855683/step, 5.88282 hours remaining, 3875.500000 MB of memory 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 1871.5767 10196.7747 6844.1814 88.3876 -67760.3695 -544.6334 0.0000 0.0000 22014.0598 -27290.0227 311.1399 -49304.0825 -27114.4332 310.2690 125.0879 158.3983 311260.7845 12.7991 12.9069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47525000 PRESSURE: 47525500 -867.125 223.746 51.1642 223.746 -512.658 -109.177 51.1642 -109.177 43.5014 GPRESSURE: 47525500 -795.943 241.648 104.444 158.863 -556.001 -25.3227 79.4494 -168.815 14.8644 PRESSAVG: 47525500 -47.1812 -22.3571 30.0247 -22.3571 36.5804 -31.5092 30.0247 -31.5092 1.66403 GPRESSAVG: 47525500 -45.1682 -22.2765 27.9128 -21.9023 35.735 -30.6865 28.9151 -31.6832 2.34849 TIMING: 47525500 CPU: 42860.7, 0.00854758/step Wall: 42860.7, 0.00854758/step, 5.87528 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47525500 1928.2987 10421.9680 6839.3974 81.0499 -67746.5191 -754.1254 0.0000 0.0000 22052.2155 -27177.7151 311.6791 -49229.9306 -27004.5161 310.5450 -445.4275 -445.6934 310436.7421 -2.9789 -2.3616 PRESSURE: 47526000 307.854 27.821 -91.5413 27.821 -311.15 -116.378 -91.5413 -116.378 31.0638 GPRESSURE: 47526000 300.569 -73.912 -47.1302 -82.7395 -239.941 -294.77 -68.5686 62.7897 121.22 PRESSAVG: 47526000 -100.829 -10.3291 27.1741 -10.3291 55.9687 31.4913 27.1741 31.4913 -5.09049 GPRESSAVG: 47526000 -99.6377 -11.6203 26.6254 -11.3406 57.2397 33.6238 26.6058 30.8002 -5.28326 TIMING: 47526000 CPU: 42865, 0.00852943/step Wall: 42865, 0.00852942/step, 5.86161 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47526000 1842.5367 10317.8528 6824.5558 82.1126 -67829.0536 -506.3659 0.0000 0.0000 22117.4352 -27150.9264 312.6009 -49268.3616 -26971.2474 310.9839 9.2562 60.6158 311527.0036 -16.6502 -15.8937 LDB: ============= START OF LOAD BALANCING ============== 42869.6 LDB: ============== END OF LOAD BALANCING =============== 42869.6 LDB: =============== DONE WITH MIGRATION ================ 42869.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42869.9 LDB: Largest compute 145 load 0.044753 is 15.0% of average load 0.297910 LDB: Average compute 0.010207 is 3.4% of average load 0.297910 LDB: TIME 42869.9 LOAD: AVG 0.29791 MAX 0.329643 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42869.9 LOAD: AVG 0.29791 MAX 0.329643 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42869.9 LOAD: AVG 0.29791 MAX 0.313977 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42869.9 LDB: =============== DONE WITH MIGRATION ================ 42869.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47526500 -1177.35 -400.799 -305.833 -400.799 -1055.86 -214.398 -305.833 -214.398 -97.3926 GPRESSURE: 47526500 -893.823 -294.88 -293.472 -274.777 -1052.57 -142.368 -313.106 -365.223 -346.191 PRESSAVG: 47526500 -57.9828 -80.9232 1.16971 -80.9232 66.745 -10.5586 1.16971 -10.5586 41.4031 GPRESSAVG: 47526500 -60.082 -81.3572 -1.21376 -81.3338 66.1807 -12.3888 1.14483 -9.71566 41.6416 TIMING: 47526500 CPU: 42869.3, 0.00860937/step Wall: 42869.3, 0.00860937/step, 5.91536 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47526500 1917.5217 10373.9417 6836.9289 74.6216 -67457.9399 -730.5167 0.0000 0.0000 21882.6440 -27102.7986 309.2825 -48985.4427 -26931.0988 310.9267 -776.8654 -764.1953 313740.0957 16.7218 15.9134 PRESSURE: 47527000 -63.1843 122.944 -157.386 122.944 -762.755 24.2058 -157.386 24.2058 -705.309 GPRESSURE: 47527000 -52.9993 -47.6341 -214.682 50.5961 -654.685 -6.24733 -87.8384 91.3814 -717.006 PRESSAVG: 47527000 -47.8437 -4.59671 12.9323 -4.59671 7.52654 10.3738 12.9323 10.3738 -10.4853 GPRESSAVG: 47527000 -47.7758 -4.5984 14.9609 -4.53905 7.39483 11.8037 10.779 11.5378 -10.8503 TIMING: 47527000 CPU: 42873.5, 0.00840281/step Wall: 42873.5, 0.00840281/step, 5.77226 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47527000 1879.6412 10315.0702 6864.1663 84.5713 -67814.4132 -700.1303 0.0000 0.0000 22177.9333 -27193.1613 313.4560 -49371.0945 -27022.7481 310.8858 -510.4160 -474.8968 310885.5604 -16.9341 -17.0771 PRESSURE: 47527500 -663.421 -463.094 -362.014 -463.094 -4.84043 -61.3268 -362.014 -61.3268 294.393 GPRESSURE: 47527500 -556.424 -298.032 -343.128 -778.755 -17.685 -43.0451 -266.859 -76.1559 286.123 PRESSAVG: 47527500 -25.942 -15.5182 -2.3975 -15.5182 23.0192 82.9149 -2.3975 82.9149 -8.73955 GPRESSAVG: 47527500 -24.4378 -13.985 -1.64081 -15.2918 21.322 82.2476 -3.46337 82.2879 -7.63126 TIMING: 47527500 CPU: 42877.7, 0.00839869/step Wall: 42877.7, 0.00839869/step, 5.76827 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47527500 1854.4554 10258.6861 6834.7846 82.5226 -67602.0592 -507.1754 0.0000 0.0000 21838.6081 -27240.1777 308.6601 -49078.7858 -27070.7430 309.5231 -124.6225 -95.9953 312892.5987 -3.8874 -3.5824 LDB: ============= START OF LOAD BALANCING ============== 42883 LDB: ============== END OF LOAD BALANCING =============== 42883 LDB: =============== DONE WITH MIGRATION ================ 42883 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42883.4 LDB: Largest compute 2961 load 0.043675 is 14.7% of average load 0.297773 LDB: Average compute 0.010202 is 3.4% of average load 0.297773 LDB: TIME 42883.4 LOAD: AVG 0.297773 MAX 0.321321 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42883.4 LOAD: AVG 0.297773 MAX 0.321321 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42883.4 LOAD: AVG 0.297773 MAX 0.314126 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42883.4 LDB: =============== DONE WITH MIGRATION ================ 42883.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47528000 -248.357 124.537 3.1425 124.537 -164.986 -153.515 3.1425 -153.515 -30.6691 GPRESSURE: 47528000 -236.172 213.609 73.5944 107.515 -180.498 -37.8893 -70.7861 -62.3479 17.8767 PRESSAVG: 47528000 -10.3902 -56.3581 -53.1733 -56.3581 34.6721 6.55088 -53.1733 6.55088 10.1175 GPRESSAVG: 47528000 -10.0957 -56.8696 -54.2976 -57.7628 35.9922 4.50008 -51.2866 8.78091 9.8738 TIMING: 47528000 CPU: 42881.9, 0.00840311/step Wall: 42881.9, 0.00840311/step, 5.77014 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47528000 1808.1893 10339.1550 6870.5063 98.0172 -67721.4381 -613.5758 0.0000 0.0000 21685.4227 -27533.7235 306.4950 -49219.1461 -27357.2734 309.3839 -148.0042 -132.9309 312412.3451 11.4665 11.9234 PRESSURE: 47528500 -493.249 -172.616 -190.841 -172.616 613.849 8.19365 -190.841 8.19365 125.893 GPRESSURE: 47528500 -229.891 -202.432 -195.063 -28.0629 421.997 31.5449 -268.865 102.101 99.8821 PRESSAVG: 47528500 -85.3733 18.5991 -38.7954 18.5991 44.3167 -69.6566 -38.7954 -69.6566 47.4283 GPRESSAVG: 47528500 -87.1018 19.4212 -38.191 18.4255 45.7346 -67.4028 -40.3952 -69.9493 47.1426 TIMING: 47528500 CPU: 42886.1, 0.00842379/step Wall: 42886.1, 0.00842378/step, 5.78316 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47528500 1827.0194 10266.7207 6869.7829 88.2171 -68044.3266 -496.5182 0.0000 0.0000 22010.9711 -27478.1337 311.0962 -49489.1048 -27312.8657 308.2613 82.1642 97.3296 312403.1805 2.1239 1.9251 PRESSURE: 47529000 -542.921 -105.893 -147.219 -105.893 -426.965 -3.02044 -147.219 -3.02044 -340.409 GPRESSURE: 47529000 -535.429 -425.465 -162.714 70.5395 -406.478 -125.01 64.357 115.567 -305.655 PRESSAVG: 47529000 -9.71719 -30.656 28.3232 -30.656 52.4637 -8.9582 28.3232 -8.9582 -10.432 GPRESSAVG: 47529000 -11.4078 -31.3126 27.3731 -31.9081 51.5118 -9.36855 30.9572 -9.77419 -9.9482 TIMING: 47529000 CPU: 42890.3, 0.00843534/step Wall: 42890.3, 0.00843534/step, 5.78992 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47529000 1901.6580 10354.6835 6807.6617 84.6605 -67386.9296 -842.1069 0.0000 0.0000 21734.6906 -27345.6822 307.1913 -49080.3728 -27171.0528 308.8125 -436.7648 -415.8541 311568.5612 10.7715 10.0519 PRESSURE: 47529500 112.073 -427.198 -541.805 -427.198 58.2925 -222.696 -541.805 -222.696 -297.136 GPRESSURE: 47529500 224.435 -519.87 -353.984 -241.993 61.8502 -92.0134 -519.033 -51.1055 -333.769 PRESSAVG: 47529500 -20.6115 -43.5328 -47.3992 -43.5328 2.17635 -46.6677 -47.3992 -46.6677 4.31107 GPRESSAVG: 47529500 -21.2781 -42.3951 -48.3153 -42.4056 1.72703 -45.2131 -49.2831 -46.3895 4.98496 TIMING: 47529500 CPU: 42894.5, 0.0084196/step Wall: 42894.5, 0.0084196/step, 5.77795 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47529500 1862.9150 10281.7635 6914.5373 87.1963 -67516.6386 -770.6641 0.0000 0.0000 21840.5692 -27300.3214 308.6878 -49140.8905 -27129.5813 309.4571 -42.2570 -15.8280 311554.7107 -4.7080 -4.8554 LDB: ============= START OF LOAD BALANCING ============== 42896.5 LDB: ============== END OF LOAD BALANCING =============== 42896.5 LDB: =============== DONE WITH MIGRATION ================ 42896.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42896.8 LDB: Largest compute 145 load 0.045449 is 15.2% of average load 0.299277 LDB: Average compute 0.010220 is 3.4% of average load 0.299277 LDB: TIME 42896.9 LOAD: AVG 0.299277 MAX 0.329819 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42896.9 LOAD: AVG 0.299277 MAX 0.329819 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42896.9 LOAD: AVG 0.299277 MAX 0.315721 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42896.9 LDB: =============== DONE WITH MIGRATION ================ 42896.9 Info: useSync: 1 useProxySync: 0 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 86.5882 -193.096 84.6855 -193.096 -254.501 -55.8219 84.6855 -55.8219 -526.651 GPRESSURE: 47530000 148.375 131.242 60.4063 -399.225 -252.659 -167.109 158.067 -100.331 -528.283 PRESSAVG: 47530000 -39.8968 13.9278 -10.0039 13.9278 56.3152 -17.1829 -10.0039 -17.1829 2.34867 GPRESSAVG: 47530000 -39.0769 13.5994 -9.75158 12.239 56.3188 -17.9125 -10.0737 -19.2639 2.5278 TIMING: 47530000 CPU: 42898.7, 0.00840382/step Wall: 42898.7, 0.00840382/step, 5.76596 hours remaining, 3875.500000 MB of memory 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 1870.0838 10232.8561 6918.2377 88.5311 -67773.4970 -606.4239 0.0000 0.0000 21883.9263 -27386.2859 309.3006 -49270.2122 -27215.2639 308.1689 -231.5212 -210.8554 313095.8450 6.2557 6.5899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47530000 PRESSURE: 47530500 -150.416 -557.541 331.444 -557.541 260.976 92.6015 331.444 92.6015 -356.617 GPRESSURE: 47530500 -279.794 -414.242 281.399 -671.094 155.502 217.785 275.611 101.736 -91.4484 PRESSAVG: 47530500 1.3639 26.4708 -59.6784 26.4708 10.7287 6.47679 -59.6784 6.47679 8.59971 GPRESSAVG: 47530500 1.03094 29.3741 -61.7032 25.666 9.1679 6.886 -60.184 8.8258 9.69271 TIMING: 47530500 CPU: 42903, 0.0085292/step Wall: 42903, 0.0085292/step, 5.85079 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47530500 1870.9737 10281.8212 6883.0304 84.7275 -67607.5477 -629.2625 0.0000 0.0000 21886.1651 -27230.0924 309.3322 -49116.2575 -27056.7781 309.7562 -82.0189 -71.9134 312629.5951 6.8974 6.6305 PRESSURE: 47531000 98.4703 45.7268 128.984 45.7268 -269.503 585.21 128.984 585.21 254.948 GPRESSURE: 47531000 203.339 -19.0104 169.619 180.161 -197.664 595.846 51.091 252.256 184.235 PRESSAVG: 47531000 -6.53151 -30.0095 -16.4754 -30.0095 29.9532 7.04143 -16.4754 7.04143 -27.2277 GPRESSAVG: 47531000 -6.415 -28.8393 -16.2115 -28.8484 30.2992 6.2236 -16.9041 8.04552 -26.9424 TIMING: 47531000 CPU: 42907.2, 0.00844422/step Wall: 42907.2, 0.00844422/step, 5.79133 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47531000 1852.9401 10167.2799 6887.1019 78.7987 -67625.5367 -583.4562 0.0000 0.0000 21994.4622 -27228.4101 310.8629 -49222.8723 -27047.7766 309.8550 27.9717 63.3033 313198.0756 -1.2687 -1.0194 LDB: ============= START OF LOAD BALANCING ============== 42910 LDB: ============== END OF LOAD BALANCING =============== 42910 LDB: =============== DONE WITH MIGRATION ================ 42910 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42910.4 LDB: Largest compute 1114 load 0.042706 is 14.3% of average load 0.298117 LDB: Average compute 0.010180 is 3.4% of average load 0.298117 LDB: TIME 42910.4 LOAD: AVG 0.298117 MAX 0.320156 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42910.4 LOAD: AVG 0.298117 MAX 0.320156 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42910.4 LOAD: AVG 0.298117 MAX 0.314352 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42910.4 LDB: =============== DONE WITH MIGRATION ================ 42910.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47531500 -133.483 6.09012 -315.749 6.09012 28.2482 81.2808 -315.749 81.2808 -353.746 GPRESSURE: 47531500 -219.666 47.9504 -241.171 174.15 125.711 114.362 -158.252 139.147 -284.296 PRESSAVG: 47531500 -15.2023 39.8067 -35.7181 39.8067 18.6561 7.47718 -35.7181 7.47718 -31.5997 GPRESSAVG: 47531500 -15.1674 39.6129 -34.5039 41.3568 19.4625 8.89206 -34.5021 7.55111 -31.8424 TIMING: 47531500 CPU: 42911.5, 0.00847433/step Wall: 42911.5, 0.00847433/step, 5.8108 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47531500 1896.9534 10329.4529 6838.6292 90.3804 -67537.0801 -731.8815 0.0000 0.0000 21901.3019 -27212.2440 309.5462 -49113.5459 -27040.7885 310.8524 -152.9935 -126.0834 312582.8010 -9.3819 -9.1824 PRESSURE: 47532000 -98.0106 -141.59 -257.365 -141.59 217.322 -106.916 -257.365 -106.916 -79.8383 GPRESSURE: 47532000 6.70873 -152.2 -175.67 -85.9575 301.789 -125.85 -340.375 -223.854 -278.836 PRESSAVG: 47532000 70.6278 31.9289 26.5002 31.9289 -41.5544 -20.7296 26.5002 -20.7296 -11.2918 GPRESSAVG: 47532000 69.6183 32.1376 27.087 29.127 -40.2971 -20.614 26.4005 -21.2051 -12.7493 TIMING: 47532000 CPU: 42915.7, 0.00842644/step Wall: 42915.7, 0.00842644/step, 5.77679 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47532000 1830.5698 10388.4709 6890.8423 85.8436 -67763.2957 -716.9478 0.0000 0.0000 22000.9705 -27283.5465 310.9549 -49284.5170 -27114.5448 310.2695 13.1576 9.8875 311458.3474 5.9272 5.5240 PRESSURE: 47532500 319.845 -141.526 -127.497 -141.526 -57.6728 11.6077 -127.497 11.6077 -184.154 GPRESSURE: 47532500 217.451 -51.6166 63.4778 -207.718 -56.5476 -4.75874 -282.511 -11.8385 -66.2337 PRESSAVG: 47532500 -43.0863 -49.9199 -12.2002 -49.9199 13.645 -17.6185 -12.2002 -17.6185 8.19071 GPRESSAVG: 47532500 -43.6036 -48.9785 -12.601 -49.9196 12.8317 -17.7602 -14.3178 -17.9317 8.78363 TIMING: 47532500 CPU: 42919.9, 0.00840471/step Wall: 42919.9, 0.00840471/step, 5.76073 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47532500 1845.3878 10375.9077 6848.1925 81.2768 -67845.4098 -504.5442 0.0000 0.0000 22172.3764 -27026.8127 313.3774 -49199.1891 -26863.7126 310.9964 26.0061 31.5566 312382.0381 -7.0835 -7.3294 LDB: ============= START OF LOAD BALANCING ============== 42923.5 LDB: ============== END OF LOAD BALANCING =============== 42923.5 LDB: =============== DONE WITH MIGRATION ================ 42923.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42923.9 LDB: Largest compute 1260 load 0.043362 is 14.4% of average load 0.300383 LDB: Average compute 0.010236 is 3.4% of average load 0.300383 LDB: TIME 42923.9 LOAD: AVG 0.300383 MAX 0.324771 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42923.9 LOAD: AVG 0.300383 MAX 0.324771 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42923.9 LOAD: AVG 0.300383 MAX 0.316826 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42923.9 LDB: =============== DONE WITH MIGRATION ================ 42923.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47533000 118.157 -424.949 42.109 -424.949 -35.5398 -456.718 42.109 -456.718 198.107 GPRESSURE: 47533000 207.663 -500.936 56.792 -463.981 85.273 -475.404 -189.508 -435.873 123.903 PRESSAVG: 47533000 -24.1985 -60.2175 -46.3903 -60.2175 5.41374 -14.6976 -46.3903 -14.6976 10.311 GPRESSAVG: 47533000 -24.3703 -62.7083 -46.2494 -59.3798 3.76119 -14.6768 -45.3826 -13.6158 10.1993 TIMING: 47533000 CPU: 42924.1, 0.00848503/step Wall: 42924.1, 0.00848503/step, 5.8146 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47533000 1853.6573 10381.6508 6858.9556 94.2368 -67911.0629 -515.6495 0.0000 0.0000 21868.1940 -27370.0179 309.0782 -49238.2119 -27195.5556 310.4036 93.5749 138.9462 311929.8160 -2.8246 -3.4699 PRESSURE: 47533500 105.191 102.24 -105.575 102.24 178.404 194.484 -105.575 194.484 -300.728 GPRESSURE: 47533500 196.024 118.88 -244.761 -83.5176 155.425 90.7141 -64.8893 40.0695 -313.999 PRESSAVG: 47533500 -25.0567 -84.9291 -13.5926 -84.9291 44.162 -29.9467 -13.5926 -29.9467 23.458 GPRESSAVG: 47533500 -25.0162 -84.3435 -14.0538 -85.6719 44.8896 -29.9637 -13.2926 -28.7949 26.6508 TIMING: 47533500 CPU: 42928.4, 0.00846412/step Wall: 42928.4, 0.00846411/step, 5.79909 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47533500 1863.3140 10372.5494 6858.3743 75.1318 -67716.0289 -558.7636 0.0000 0.0000 22057.8274 -27047.5956 311.7584 -49105.4230 -26871.4677 311.2966 -5.7107 12.4834 311706.8991 14.1877 15.5081 PRESSURE: 47534000 362.388 299.811 325.341 299.811 -358.526 68.3464 325.341 68.3464 118.584 GPRESSURE: 47534000 266.147 329.161 301.233 217.956 -241.411 -79.106 461.588 -24.7993 229.586 PRESSAVG: 47534000 77.766 4.96788 -24.8547 4.96788 -60.9027 2.26401 -24.8547 2.26401 10.2152 GPRESSAVG: 47534000 77.0832 6.33664 -24.7438 3.43083 -60.4408 2.43977 -25.6477 -0.135846 8.29595 TIMING: 47534000 CPU: 42932.6, 0.00845086/step Wall: 42932.6, 0.00845086/step, 5.78884 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47534000 1883.5777 10268.0071 6873.4407 84.4344 -67601.1579 -504.0884 0.0000 0.0000 21917.2366 -27078.5498 309.7714 -48995.7864 -26903.9086 311.0005 40.8153 84.7738 312900.7678 9.0262 8.3128 LDB: ============= START OF LOAD BALANCING ============== 42937.1 LDB: ============== END OF LOAD BALANCING =============== 42937.1 LDB: =============== DONE WITH MIGRATION ================ 42937.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42937.4 LDB: Largest compute 2970 load 0.043785 is 14.6% of average load 0.298976 LDB: Average compute 0.010183 is 3.4% of average load 0.298976 LDB: TIME 42937.4 LOAD: AVG 0.298976 MAX 0.322334 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42937.4 LOAD: AVG 0.298976 MAX 0.322334 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42937.4 LOAD: AVG 0.298976 MAX 0.314744 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42937.4 LDB: =============== DONE WITH MIGRATION ================ 42937.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47534500 -173.281 85.4052 291.904 85.4052 307.13 -248.328 291.904 -248.328 -184.653 GPRESSURE: 47534500 -119.145 165.841 371.596 116.479 224.373 -287.649 165.124 -245.601 -154.5 PRESSAVG: 47534500 20.6386 7.25047 -2.94495 7.25047 1.9098 22.997 -2.94495 22.997 -26.1423 GPRESSAVG: 47534500 20.6017 10.1689 -1.43284 6.38147 0.0657267 23.4255 -2.9634 23.3571 -27.1872 TIMING: 47534500 CPU: 42936.8, 0.00851785/step Wall: 42936.8, 0.00851785/step, 5.83354 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47534500 1843.1019 10346.8693 6890.2264 85.6342 -67685.5191 -651.4847 0.0000 0.0000 21937.5888 -27233.5831 310.0590 -49171.1720 -27060.9005 310.0924 -16.9346 -16.4242 311700.1235 -1.1980 -2.1732 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 434.197 20.4365 221.904 20.4365 428.73 -198.79 221.904 -198.79 576.534 GPRESSURE: 47535000 530.471 174.128 370.185 -28.3459 433.076 -62.8867 187.902 -273.016 476.467 PRESSAVG: 47535000 -13.079 -11.1969 65.2748 -11.1969 23.0572 -1.42509 65.2748 -1.42509 -21.6649 GPRESSAVG: 47535000 -13.9947 -12.8617 63.5995 -11.3442 23.6511 -0.774965 65.1195 0.0940489 -20.169 TIMING: 47535000 CPU: 42941.1, 0.00848421/step Wall: 42941.1, 0.00848421/step, 5.80933 hours remaining, 3875.500000 MB of memory 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 1908.0867 10376.2786 6909.3732 74.8074 -67970.4856 -505.7185 0.0000 0.0000 21967.6528 -27240.0052 310.4839 -49207.6581 -27067.8729 310.8805 479.8204 480.0046 310285.0216 -3.8956 -3.5042 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47535000 PRESSURE: 47535500 325.184 -155.406 -79.0744 -155.406 288.596 539.967 -79.0744 539.967 206.402 GPRESSURE: 47535500 309.913 -188.787 -32.8338 -129.984 335.763 301.327 -137.735 550.803 181.628 PRESSAVG: 47535500 -38.4808 -78.5231 27.915 -78.5231 1.27294 -37.8052 27.915 -37.8052 3.66438 GPRESSAVG: 47535500 -40.3103 -76.7579 27.4685 -77.8512 0.612224 -37.4467 28.9548 -37.9526 1.94214 TIMING: 47535500 CPU: 42945.3, 0.00848572/step Wall: 42945.3, 0.00848572/step, 5.80918 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47535500 1938.0557 10414.2875 6929.0141 87.7925 -67983.5503 -544.4375 0.0000 0.0000 22000.6135 -27158.2245 310.9498 -49158.8380 -26984.1313 310.9235 273.3939 275.7681 310914.0024 -11.1811 -12.5853 LDB: ============= START OF LOAD BALANCING ============== 42950.7 LDB: ============== END OF LOAD BALANCING =============== 42950.7 LDB: =============== DONE WITH MIGRATION ================ 42950.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42951 LDB: Largest compute 2961 load 0.041957 is 14.0% of average load 0.299958 LDB: Average compute 0.010233 is 3.4% of average load 0.299958 LDB: TIME 42951 LOAD: AVG 0.299958 MAX 0.323617 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42951 LOAD: AVG 0.299958 MAX 0.323617 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42951 LOAD: AVG 0.299958 MAX 0.316139 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42951 LDB: =============== DONE WITH MIGRATION ================ 42951 Info: useSync: 1 useProxySync: 0 PRESSURE: 47536000 -61.745 259.206 -250.139 259.206 -125.876 -99.475 -250.139 -99.475 -370.587 GPRESSURE: 47536000 3.6157 192.698 -61.458 260.419 -187.509 -7.88619 -308.823 94.913 -365.039 PRESSAVG: 47536000 -22.994 34.514 35.1027 34.514 34.2433 -14.8873 35.1027 -14.8873 -16.035 GPRESSAVG: 47536000 -23.2554 34.585 36.2692 36.8733 34.4072 -15.0047 34.7622 -13.4636 -16.3779 TIMING: 47536000 CPU: 42949.6, 0.00850783/step Wall: 42949.6, 0.00850783/step, 5.82314 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47536000 1953.7578 10275.2434 6935.0315 103.6559 -67800.8059 -649.3086 0.0000 0.0000 21814.4135 -27368.0124 308.3181 -49182.4259 -27188.8313 309.8568 -186.0693 -182.9774 311443.8776 -1.5952 -1.7420 PRESSURE: 47536500 81.6778 161.794 -40.5516 161.794 517.746 -251.749 -40.5516 -251.749 -323.079 GPRESSURE: 47536500 12.5004 110.017 89.0492 258.633 435.14 -248.226 66.7925 66.772 -183.006 PRESSAVG: 47536500 25.5128 -12.5611 15.4285 -12.5611 6.40744 66.8201 15.4285 66.8201 20.0694 GPRESSAVG: 47536500 25.7371 -11.884 15.3046 -14.942 6.4114 67.0642 13.9919 66.2404 21.0942 TIMING: 47536500 CPU: 42953.8, 0.00848999/step Wall: 42953.8, 0.00848999/step, 5.80975 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47536500 1902.0055 10365.1685 6925.5179 76.8693 -68109.5949 -392.6199 0.0000 0.0000 22015.5197 -27217.1337 311.1605 -49232.6534 -27043.9024 309.9952 92.1147 88.2116 310630.3224 17.3299 17.7476 PRESSURE: 47537000 936.598 -254.994 -366.46 -254.994 308.684 66.5173 -366.46 66.5173 223.092 GPRESSURE: 47537000 812.425 -289.801 -312.545 -480.677 503.589 -45.6485 -274.265 -2.1401 277.326 PRESSAVG: 47537000 -16.6868 -67.1915 -7.12247 -67.1915 24.5455 5.69821 -7.12247 5.69821 -8.77625 GPRESSAVG: 47537000 -16.5257 -66.1163 -9.65056 -66.2432 23.9485 5.23127 -4.84251 3.55246 -7.31089 TIMING: 47537000 CPU: 42958, 0.00842161/step Wall: 42958, 0.00842161/step, 5.76178 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47537000 1872.1404 10348.9963 6869.2240 93.3197 -68089.3342 -457.6003 0.0000 0.0000 21988.1294 -27375.1249 310.7734 -49363.2542 -27197.5482 310.4041 489.4580 531.1133 310052.3292 -0.3058 0.0373 PRESSURE: 47537500 233.471 -103.363 -301.344 -103.363 365.145 51.022 -301.344 51.022 61.1195 GPRESSURE: 47537500 158.871 -130.734 -447.341 28.9151 263.902 62.579 -305.078 12.8532 301.827 PRESSAVG: 47537500 -38.0632 -67.9851 59.0731 -67.9851 37.0049 -17.1355 59.0731 -17.1355 -21.8281 GPRESSAVG: 47537500 -36.7697 -70.4145 61.0216 -68.667 36.3641 -17.9242 59.8773 -16.5311 -21.3422 TIMING: 47537500 CPU: 42962.2, 0.00842694/step Wall: 42962.2, 0.00842694/step, 5.76426 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47537500 1851.6961 10365.5702 6922.0975 78.7745 -67734.4422 -692.7667 0.0000 0.0000 21874.3161 -27334.7545 309.1648 -49209.0706 -27154.8872 308.8746 219.9119 241.5330 310508.7734 -7.6288 -7.2493 LDB: ============= START OF LOAD BALANCING ============== 42964.2 LDB: ============== END OF LOAD BALANCING =============== 42964.2 LDB: =============== DONE WITH MIGRATION ================ 42964.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42964.6 LDB: Largest compute 140 load 0.043893 is 14.6% of average load 0.299748 LDB: Average compute 0.010244 is 3.4% of average load 0.299748 LDB: TIME 42964.6 LOAD: AVG 0.299748 MAX 0.324257 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42964.6 LOAD: AVG 0.299748 MAX 0.324257 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42964.6 LOAD: AVG 0.299748 MAX 0.315872 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 20 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42964.6 LDB: =============== DONE WITH MIGRATION ================ 42964.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47538000 30.7429 -126.855 27.6598 -126.855 112.067 -192.548 27.6598 -192.548 -128.836 GPRESSURE: 47538000 -25.8034 -93.8887 -35.5413 -191.961 120.44 -150.584 214.915 -290.009 4.39982 PRESSAVG: 47538000 -28.5368 -70.717 35.5665 -70.717 -15.2526 1.41657 35.5665 1.41657 8.19251 GPRESSAVG: 47538000 -26.1997 -72.497 35.5856 -70.2446 -14.3059 0.374363 35.6663 1.23129 6.60206 TIMING: 47538000 CPU: 42966.5, 0.00845214/step Wall: 42966.5, 0.00845214/step, 5.78033 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47538000 1807.4936 10405.7085 6879.4900 82.3452 -67653.8079 -749.7929 0.0000 0.0000 21949.6979 -27278.8657 310.2302 -49228.5636 -27116.9168 310.1021 4.6579 33.0120 310934.9337 -11.8656 -11.3012 PRESSURE: 47538500 -143.572 -69.6428 307.114 -69.6428 231.09 -280.055 307.114 -280.055 -114.098 GPRESSURE: 47538500 62.9876 -29.0982 298.203 -16.095 144.804 -108.826 400.92 -306.101 -174.814 PRESSAVG: 47538500 -20.1931 -33.6395 51.3354 -33.6395 9.92453 22.9612 51.3354 22.9612 13.2877 GPRESSAVG: 47538500 -20.6714 -34.3095 50.2699 -35.7161 10.4182 22.6656 51.0025 23.8212 14.1845 TIMING: 47538500 CPU: 42970.7, 0.00848787/step Wall: 42970.7, 0.00848787/step, 5.80358 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47538500 1843.6901 10424.1847 6862.4178 87.3932 -67734.6514 -694.8957 0.0000 0.0000 21870.8529 -27341.0084 309.1158 -49211.8613 -27174.8452 310.4611 -8.8603 10.9925 310722.2229 1.0064 1.3104 PRESSURE: 47539000 161.499 101.716 0.145971 101.716 -745.063 75.5858 0.145971 75.5858 -305.23 GPRESSURE: 47539000 92.3387 106.007 -41.0976 2.46265 -730.881 172.191 163.613 -199.205 -182.49 PRESSAVG: 47539000 -5.36601 -1.99482 37.7778 -1.99482 -21.8077 -2.52421 37.7778 -2.52421 22.5817 GPRESSAVG: 47539000 -4.40332 -1.23016 36.8857 -2.57749 -20.172 -3.42826 40.5022 -3.43447 22.5187 TIMING: 47539000 CPU: 42975, 0.00847204/step Wall: 42975, 0.00847204/step, 5.79158 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47539000 1829.5902 10212.5051 6869.9355 91.4567 -67587.2565 -798.3831 0.0000 0.0000 22071.6283 -27310.5239 311.9535 -49382.1521 -27132.2371 309.9438 -296.2647 -273.6771 310469.4431 -1.5307 -0.6855 LDB: ============= START OF LOAD BALANCING ============== 42977.8 LDB: ============== END OF LOAD BALANCING =============== 42977.8 LDB: =============== DONE WITH MIGRATION ================ 42977.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42978.1 LDB: Largest compute 2970 load 0.043353 is 14.5% of average load 0.299956 LDB: Average compute 0.010226 is 3.4% of average load 0.299956 LDB: TIME 42978.1 LOAD: AVG 0.299956 MAX 0.321147 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42978.1 LOAD: AVG 0.299956 MAX 0.321147 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 20 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42978.1 LOAD: AVG 0.299956 MAX 0.316349 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 20 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42978.1 LDB: =============== DONE WITH MIGRATION ================ 42978.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47539500 148.87 -184.322 3.41969 -184.322 245.65 162.678 3.41969 162.678 157.377 GPRESSURE: 47539500 168.913 -0.151703 -114.055 -283.073 177.461 147.882 -114.514 137.886 249.055 PRESSAVG: 47539500 -2.79664 28.8755 26.2349 28.8755 -31.3622 -62.4393 26.2349 -62.4393 11.9579 GPRESSAVG: 47539500 -2.58566 28.0977 27.5749 27.0986 -32.6034 -64.122 25.5454 -61.4408 12.7899 TIMING: 47539500 CPU: 42979.2, 0.00846353/step Wall: 42979.2, 0.00846353/step, 5.78458 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47539500 1840.4504 10391.0737 6845.8743 85.0509 -67703.0525 -503.6296 0.0000 0.0000 22000.1487 -27044.0841 310.9432 -49044.2328 -26882.6707 311.4866 183.9656 198.4767 311603.5512 -7.4003 -7.4664 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 -228.476 24.8368 -205.447 24.8368 -82.9881 -227.939 -205.447 -227.939 -379.756 GPRESSURE: 47540000 -185.571 -110.63 -357.907 -79.1838 -52.7993 -44.5073 -145.605 -42.8355 -345.555 PRESSAVG: 47540000 10.8654 -25.0105 62.6986 -25.0105 -47.0046 50.2075 62.6986 50.2075 24.5383 GPRESSAVG: 47540000 9.86901 -24.2987 62.3633 -26.6991 -45.9766 51.8046 61.7795 49.8038 24.4067 TIMING: 47540000 CPU: 42983.4, 0.00844085/step Wall: 42983.4, 0.00844085/step, 5.76791 hours remaining, 3875.500000 MB of memory 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 1870.6072 10445.2234 6841.9621 88.1312 -67443.8689 -848.0328 0.0000 0.0000 22083.9637 -26962.0140 312.1279 -49045.9777 -26786.2217 312.4921 -230.4066 -194.6418 311101.3398 -3.8670 -3.9003 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47540000 PRESSURE: 47540500 221.75 4.05478 -162.014 4.05478 139.824 -482.594 -162.014 -482.594 489.602 GPRESSURE: 47540500 144.6 125.356 -131.485 5.39842 254.637 -514.974 -145.15 -436.689 521.08 PRESSAVG: 47540500 6.20224 -60.9146 33.9301 -60.9146 -17.6319 15.7662 33.9301 15.7662 -13.9161 GPRESSAVG: 47540500 6.50508 -62.4421 35.0332 -60.4367 -17.2171 14.1552 35.109 15.5942 -13.2499 TIMING: 47540500 CPU: 42987.6, 0.00847733/step Wall: 42987.6, 0.00847733/step, 5.79166 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47540500 1912.3725 10425.2074 6844.4209 83.4996 -67805.2849 -628.2731 0.0000 0.0000 22167.7211 -27000.3366 313.3117 -49168.0577 -26836.3869 312.3986 283.7255 306.7722 310551.5461 -8.4486 -7.9873 LDB: ============= START OF LOAD BALANCING ============== 42991.3 LDB: ============== END OF LOAD BALANCING =============== 42991.3 LDB: =============== DONE WITH MIGRATION ================ 42991.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42991.7 LDB: Largest compute 1414 load 0.044929 is 15.0% of average load 0.300033 LDB: Average compute 0.010238 is 3.4% of average load 0.300033 LDB: TIME 42991.7 LOAD: AVG 0.300033 MAX 0.33051 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 42991.7 LOAD: AVG 0.300033 MAX 0.33051 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 20 RefineTorusLB MEM: 3875.5 MB LDB: TIME 42991.7 LOAD: AVG 0.300033 MAX 0.316494 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 20 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 42991.7 LDB: =============== DONE WITH MIGRATION ================ 42991.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47541000 -874.234 105.935 175.27 105.935 0.127 -426.898 175.27 -426.898 241.507 GPRESSURE: 47541000 -657.403 284.124 277.368 50.0034 -45.6909 -294.025 320.618 -529.082 162.677 PRESSAVG: 47541000 10.662 32.2367 4.53067 32.2367 -12.0461 -26.2979 4.53067 -26.2979 -0.895933 GPRESSAVG: 47541000 10.8026 34.8078 6.74906 32.9181 -13.4126 -25.6107 4.48447 -27.3441 -1.9554 TIMING: 47541000 CPU: 42991.9, 0.00849276/step Wall: 42991.9, 0.00849276/step, 5.80103 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47541000 1863.8547 10304.8342 6859.7548 86.7839 -67954.6007 -665.5644 0.0000 0.0000 22294.8556 -27210.0820 315.1085 -49504.9376 -27038.0075 311.7534 -210.8668 -180.1389 310299.5215 -0.7600 -1.5218 PRESSURE: 47541500 -517.053 -489.89 -42.8229 -489.89 -277.78 144.66 -42.8229 144.66 535.148 GPRESSURE: 47541500 -402.425 -495.451 41.5425 -485.368 -312.653 262.214 23.9542 298.927 514.62 PRESSAVG: 47541500 -8.87325 20.8638 -36.2848 20.8638 52.2111 -4.33971 -36.2848 -4.33971 -7.39561 GPRESSAVG: 47541500 -10.6055 19.2038 -39.8408 21.1682 53.2122 -4.38838 -35.0803 -3.36439 -6.40455 TIMING: 47541500 CPU: 42996.1, 0.00843933/step Wall: 42996.1, 0.00843933/step, 5.76336 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47541500 1880.1148 10340.2024 6903.0997 84.5053 -67685.6133 -618.7783 0.0000 0.0000 22002.3683 -27094.1011 310.9746 -49096.4694 -26920.5852 311.7067 -86.5616 -66.8195 311607.3006 11.9807 12.0674 PRESSURE: 47542000 -521.626 -183.905 -388.43 -183.905 271.143 452.572 -388.43 452.572 -381.415 GPRESSURE: 47542000 -345.426 -333.785 -273.454 -150.882 69.5499 298.315 -293.976 204.837 -297.472 PRESSAVG: 47542000 27.6959 -12.4916 -5.45163 -12.4916 43.2765 -48.9867 -5.45163 -48.9867 6.9237 GPRESSAVG: 47542000 27.8 -11.8126 -4.75492 -13.724 43.499 -48.7022 -6.99797 -50.8593 6.3606 TIMING: 47542000 CPU: 43000.3, 0.00843394/step Wall: 43000.3, 0.00843394/step, 5.75851 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47542000 1906.4362 10519.8824 6875.8430 105.6133 -67671.3882 -711.4742 0.0000 0.0000 21849.4384 -27125.6490 308.8131 -48975.0875 -26960.0662 311.5595 -210.6329 -191.1161 310197.7599 25.9653 25.8865 LDB: ============= START OF LOAD BALANCING ============== 43004.8 LDB: ============== END OF LOAD BALANCING =============== 43004.8 LDB: =============== DONE WITH MIGRATION ================ 43004.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43005.2 LDB: Largest compute 1414 load 0.045647 is 15.2% of average load 0.300364 LDB: Average compute 0.010272 is 3.4% of average load 0.300364 LDB: TIME 43005.2 LOAD: AVG 0.300364 MAX 0.322571 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43005.2 LOAD: AVG 0.300364 MAX 0.322571 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 20 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43005.2 LOAD: AVG 0.300364 MAX 0.316872 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 20 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43005.2 LDB: =============== DONE WITH MIGRATION ================ 43005.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47542500 393.225 224.153 24.8995 224.153 546.988 -57.3881 24.8995 -57.3881 -152.83 GPRESSURE: 47542500 462.016 197.056 -12.1986 68.3581 346.916 -88.0251 -7.65376 -71.898 -42.9034 PRESSAVG: 47542500 -106.798 -54.4164 48.0931 -54.4164 72.9217 24.6938 48.0931 24.6938 -26.6295 GPRESSAVG: 47542500 -108.362 -54.0458 50.2231 -54.9503 73.3123 24.3405 47.2661 24.9226 -27.3221 TIMING: 47542500 CPU: 43004.6, 0.00848499/step Wall: 43004.6, 0.00848499/step, 5.79218 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47542500 1952.3616 10404.7685 6875.9575 77.6500 -67788.5943 -573.0917 0.0000 0.0000 22060.5326 -26990.4158 311.7967 -49050.9484 -26814.9098 312.1954 262.4607 255.3429 310496.1127 -20.1687 -20.7906 PRESSURE: 47543000 -139.062 -247.279 372.946 -247.279 -323.175 2.24107 372.946 2.24107 569.072 GPRESSURE: 47543000 -200.009 -281.43 496.545 -186.641 -196.246 -128.445 388.835 -70.5236 571.292 PRESSAVG: 47543000 -45.2651 -26.6914 3.10252 -26.6914 30.0647 10.3825 3.10252 10.3825 -4.63515 GPRESSAVG: 47543000 -45.7439 -26.2461 0.860821 -26.4744 30.0473 9.16303 2.45569 9.12099 -2.76081 TIMING: 47543000 CPU: 43008.8, 0.00845272/step Wall: 43008.8, 0.00845271/step, 5.76898 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47543000 1929.0009 10434.2307 6859.4870 85.6258 -67722.6022 -699.3641 0.0000 0.0000 22090.7630 -27022.8589 312.2239 -49113.6219 -26844.2125 311.0642 35.6113 58.3456 309773.0020 -6.6118 -6.1525 PRESSURE: 47543500 -53.2365 -133.622 -119.271 -133.622 23.47 -12.3418 -119.271 -12.3418 -454.98 GPRESSURE: 47543500 -93.4305 -37.521 124.426 -141.277 39.7924 31.2211 -93.5751 -22.5044 -465.706 PRESSAVG: 47543500 -27.76 -29.8019 24.8398 -29.8019 21.2464 -45.9634 24.8398 -45.9634 -12.6927 GPRESSAVG: 47543500 -27.9184 -26.3411 24.341 -30.8229 20.3619 -42.7827 26.6002 -46.1436 -10.6008 TIMING: 47543500 CPU: 43013, 0.00844623/step Wall: 43013, 0.00844623/step, 5.76338 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47543500 1856.1351 10436.9839 6845.5841 82.7001 -68069.1563 -514.5911 0.0000 0.0000 22067.6840 -27294.6602 311.8978 -49362.3442 -27121.9462 311.7967 -161.5821 -173.1146 309501.2559 -6.4021 -6.0524 LDB: ============= START OF LOAD BALANCING ============== 43018.4 LDB: ============== END OF LOAD BALANCING =============== 43018.4 LDB: =============== DONE WITH MIGRATION ================ 43018.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43018.7 LDB: Largest compute 1392 load 0.043342 is 14.5% of average load 0.299315 LDB: Average compute 0.010235 is 3.4% of average load 0.299315 LDB: TIME 43018.7 LOAD: AVG 0.299315 MAX 0.32245 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43018.7 LOAD: AVG 0.299315 MAX 0.32245 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 20 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43018.7 LOAD: AVG 0.299315 MAX 0.315647 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43018.7 LDB: =============== DONE WITH MIGRATION ================ 43018.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47544000 -34.8397 106.66 101.984 106.66 187.648 -292.738 101.984 -292.738 341.551 GPRESSURE: 47544000 -120.996 136.725 76.7789 111.234 90.9322 -463.343 104.794 -280.797 560.13 PRESSAVG: 47544000 -74.0217 18.31 -27.7117 18.31 2.38371 3.3947 -27.7117 3.3947 23.7279 GPRESSAVG: 47544000 -71.8162 17.4447 -27.5285 20.4549 2.80289 0.461905 -28.5243 2.6449 23.0558 TIMING: 47544000 CPU: 43017.2, 0.00845067/step Wall: 43017.2, 0.00845067/step, 5.76524 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47544000 1878.5911 10326.9154 6867.6931 80.2150 -67793.8757 -569.0744 0.0000 0.0000 22190.5311 -27019.0043 313.6340 -49209.5354 -26844.6724 311.9776 164.7863 176.6887 310828.3518 -15.9700 -15.3192 PRESSURE: 47544500 -574.3 326.399 301.919 326.399 -529.873 314.509 301.919 314.509 -573.261 GPRESSURE: 47544500 -472.253 391.232 271.739 195.179 -596.45 168.538 322.219 352.278 -607.832 PRESSAVG: 47544500 4.59125 -41.3999 -0.161899 -41.3999 46.1208 -11.3788 -0.161899 -11.3788 7.52287 GPRESSAVG: 47544500 4.28642 -42.7652 -0.0379545 -43.4976 46.4178 -11.2038 -0.495716 -10.0206 7.04172 TIMING: 47544500 CPU: 43021.5, 0.00846584/step Wall: 43021.5, 0.00846584/step, 5.77441 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47544500 1893.2426 10225.7471 6893.4080 93.5469 -67536.4997 -824.2678 0.0000 0.0000 21716.2790 -27538.5439 306.9311 -49254.8230 -27372.9152 310.1651 -559.1447 -558.8448 311052.0388 19.4116 19.2487 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 -479.645 -198.978 -365.613 -198.978 -190.814 -338.975 -365.613 -338.975 36.733 GPRESSURE: 47545000 -424.344 -57.1266 -338.84 -98.3141 -112.554 -353.909 -218.267 -463.96 -13.0186 PRESSAVG: 47545000 -5.9178 -32.6549 -13.6896 -32.6549 -42.5603 10.1955 -13.6896 10.1955 -1.41732 GPRESSAVG: 47545000 -6.62696 -30.9349 -14.5339 -32.8022 -41.8852 10.1135 -16.4256 8.65093 -0.00222621 TIMING: 47545000 CPU: 43025.7, 0.00846799/step Wall: 43025.7, 0.00846799/step, 5.7747 hours remaining, 3875.500000 MB of memory 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 1862.4524 10234.0943 6866.2666 85.9517 -67747.6938 -643.9995 0.0000 0.0000 22040.5549 -27302.3733 311.5143 -49342.9283 -27130.7748 309.3214 -211.2421 -183.3055 311309.0981 -16.6318 -16.1715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47545000 PRESSURE: 47545500 -353.873 211.786 -180.943 211.786 273.011 410.599 -180.943 410.599 147.647 GPRESSURE: 47545500 -187.462 329.958 -120.491 130.655 186.39 237.144 108.511 262.891 109.455 PRESSAVG: 47545500 -56.508 -13.3764 -37.4176 -13.3764 36.3543 41.2749 -37.4176 41.2749 -22.768 GPRESSAVG: 47545500 -57.187 -11.2714 -37.4874 -15.1246 35.9767 42.5904 -37.5133 38.907 -23.1877 TIMING: 47545500 CPU: 43029.9, 0.00840143/step Wall: 43029.9, 0.00840143/step, 5.72814 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47545500 1851.5351 10462.2232 6869.1797 82.4928 -67830.3809 -506.7306 0.0000 0.0000 21903.3490 -27168.3318 309.5751 -49071.6808 -26999.5477 309.9443 22.2616 36.1278 312033.6591 -14.3073 -14.7993 LDB: ============= START OF LOAD BALANCING ============== 43031.9 LDB: ============== END OF LOAD BALANCING =============== 43031.9 LDB: =============== DONE WITH MIGRATION ================ 43031.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43032.2 LDB: Largest compute 145 load 0.047357 is 15.9% of average load 0.297849 LDB: Average compute 0.010183 is 3.4% of average load 0.297849 LDB: TIME 43032.2 LOAD: AVG 0.297849 MAX 0.325975 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43032.2 LOAD: AVG 0.297849 MAX 0.325975 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43032.2 LOAD: AVG 0.297849 MAX 0.31405 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43032.2 LDB: =============== DONE WITH MIGRATION ================ 43032.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47546000 200.247 -410.596 36.5323 -410.596 614.917 -414.712 36.5323 -414.712 -383.937 GPRESSURE: 47546000 185.162 -415.877 -117.703 -513.181 560.696 -277.275 135.719 -275.041 -254.353 PRESSAVG: 47546000 -3.25516 -33.2983 35.4713 -33.2983 35.9334 6.05298 35.4713 6.05298 21.3535 GPRESSAVG: 47546000 -3.1186 -32.5741 35.7377 -33.2023 35.412 6.42084 34.9339 6.67837 23.6662 TIMING: 47546000 CPU: 43034.1, 0.00842899/step Wall: 43034.1, 0.00842899/step, 5.74576 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47546000 1892.1476 10380.2021 6831.9336 91.8088 -68131.7520 -503.9343 0.0000 0.0000 22121.3667 -27318.2275 312.6565 -49439.5942 -27138.3547 310.0575 143.7424 163.8352 309996.5848 18.0106 18.6532 PRESSURE: 47546500 -247.974 -262.339 168.106 -262.339 -264.38 47.5265 168.106 47.5265 -327.413 GPRESSURE: 47546500 -64.127 -260.726 122.666 -360.576 -355.863 -129.653 127.4 296.955 -355.84 PRESSAVG: 47546500 24.9958 -30.6267 -5.46602 -30.6267 -45.0189 18.7097 -5.46602 18.7097 9.90836 GPRESSAVG: 47546500 25.2536 -29.649 -4.08966 -29.4171 -44.4097 20.0829 -7.56995 18.7156 10.9913 TIMING: 47546500 CPU: 43038.4, 0.00846592/step Wall: 43038.4, 0.00846592/step, 5.76976 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47546500 1845.0720 10326.7767 6842.4085 81.6021 -67798.2178 -725.8851 0.0000 0.0000 22006.3977 -27421.8460 311.0316 -49428.2437 -27247.4651 310.1109 -279.9223 -258.6100 311268.9231 -3.3716 -2.7216 PRESSURE: 47547000 92.5838 -235.097 -293.938 -235.097 40.5113 100.934 -293.938 100.934 41.4278 GPRESSURE: 47547000 49.4339 -293.905 -343.474 -365.131 145.351 38.1996 -47.2683 54.7249 40.3141 PRESSAVG: 47547000 15.9652 -25.6377 -4.89097 -25.6377 -29.47 43.0593 -4.89097 43.0593 -9.45641 GPRESSAVG: 47547000 14.1096 -26.3685 -6.29236 -24.73 -27.5006 45.4701 -4.45142 41.8215 -8.84506 TIMING: 47547000 CPU: 43042.6, 0.0084494/step Wall: 43042.6, 0.0084494/step, 5.75732 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47547000 1842.0341 10264.3656 6916.2752 87.2422 -67779.9940 -613.5063 0.0000 0.0000 21961.9079 -27321.6754 310.4028 -49283.5832 -27146.5774 309.7877 58.1743 78.3662 310179.7504 -7.6537 -7.4120 LDB: ============= START OF LOAD BALANCING ============== 43045.4 LDB: ============== END OF LOAD BALANCING =============== 43045.4 LDB: =============== DONE WITH MIGRATION ================ 43045.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43045.7 LDB: Largest compute 140 load 0.043693 is 14.6% of average load 0.298793 LDB: Average compute 0.010205 is 3.4% of average load 0.298793 LDB: TIME 43045.7 LOAD: AVG 0.298793 MAX 0.320949 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43045.7 LOAD: AVG 0.298793 MAX 0.320949 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43045.7 LOAD: AVG 0.298793 MAX 0.31514 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43045.7 LDB: =============== DONE WITH MIGRATION ================ 43045.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47547500 -130.57 112.594 291.395 112.594 -192.024 -38.3247 291.395 -38.3247 631.515 GPRESSURE: 47547500 -159.354 85.414 285.158 199.277 -100.974 -222.423 356.041 50.8559 633.816 PRESSAVG: 47547500 -15.2603 -92.7764 10.091 -92.7764 33.7392 42.1231 10.091 42.1231 -21.6365 GPRESSAVG: 47547500 -15.8605 -92.8877 10.7003 -91.0238 33.7991 41.7083 9.75413 41.7096 -22.0355 TIMING: 47547500 CPU: 43046.8, 0.00841875/step Wall: 43046.8, 0.00841875/step, 5.73527 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47547500 1875.5476 10346.3328 6875.6089 82.7618 -67811.6040 -690.3685 0.0000 0.0000 22038.8910 -27282.8303 311.4908 -49321.7213 -27124.6541 309.3993 102.9735 124.4961 310228.1685 -1.0525 -1.3656 PRESSURE: 47548000 375.418 -115.046 -170.554 -115.046 -25.7649 -176.286 -170.554 -176.286 -13.7844 GPRESSURE: 47548000 460.306 -147.393 -245.74 -58.7799 94.7442 -120.42 -265.224 -160.701 -105.253 PRESSAVG: 47548000 -42.1576 -29.461 21.6746 -29.461 45.395 3.54653 21.6746 3.54653 -7.98117 GPRESSAVG: 47548000 -42.1113 -31.1554 20.3041 -27.7938 45.4888 4.76116 21.5481 0.956713 -8.46928 TIMING: 47548000 CPU: 43051, 0.00838126/step Wall: 43051, 0.00838126/step, 5.70857 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47548000 1878.4159 10268.9469 6797.3901 94.4693 -67838.5677 -456.3571 0.0000 0.0000 22042.1737 -27213.5289 311.5372 -49255.7026 -27039.6379 310.1693 111.9562 149.9325 310855.5393 -1.5813 -1.6973 PRESSURE: 47548500 -512.835 -116.039 -152.642 -116.039 -92.6037 62.4395 -152.642 62.4395 63.5076 GPRESSURE: 47548500 -543.373 5.16754 -150.224 14.6899 -30.0746 35.4345 47.2671 90.7218 96.2726 PRESSAVG: 47548500 -8.48409 -79.7684 -24.0335 -79.7684 41.8308 91.0669 -24.0335 91.0669 36.2782 GPRESSAVG: 47548500 -8.32406 -80.9418 -23.4604 -80.0577 43.2929 90.0538 -21.7655 91.5072 35.3965 TIMING: 47548500 CPU: 43055.2, 0.00842512/step Wall: 43055.2, 0.00842512/step, 5.73727 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47548500 1886.7448 10472.1330 6868.9555 82.6364 -67920.6165 -478.3018 0.0000 0.0000 21769.3189 -27319.1297 307.6808 -49088.4486 -27161.1649 309.6780 -180.6439 -159.0584 311347.8818 23.2083 23.4551 LDB: ============= START OF LOAD BALANCING ============== 43058.8 LDB: ============== END OF LOAD BALANCING =============== 43058.8 LDB: =============== DONE WITH MIGRATION ================ 43058.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43059.2 LDB: Largest compute 140 load 0.050563 is 16.9% of average load 0.299930 LDB: Average compute 0.010245 is 3.4% of average load 0.299930 LDB: TIME 43059.2 LOAD: AVG 0.29993 MAX 0.321981 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43059.2 LOAD: AVG 0.29993 MAX 0.321981 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43059.2 LOAD: AVG 0.29993 MAX 0.316324 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43059.2 LDB: =============== DONE WITH MIGRATION ================ 43059.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47549000 146.645 -19.4295 -8.69414 -19.4295 -626.276 22.5156 -8.69414 22.5156 -825.929 GPRESSURE: 47549000 16.6731 33.0789 -29.8896 143.913 -640.181 -250.73 49.6138 258.21 -587.091 PRESSAVG: 47549000 27.0252 -64.682 7.1144 -64.682 -33.6389 8.06606 7.1144 8.06606 -28.6664 GPRESSAVG: 47549000 26.4376 -64.4972 6.39506 -67.0058 -33.5683 7.86536 5.33602 8.00582 -27.2306 TIMING: 47549000 CPU: 43059.4, 0.00846914/step Wall: 43059.4, 0.00846914/step, 5.76607 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47549000 1852.7813 10302.3548 6829.9659 99.0047 -67898.1786 -644.0640 0.0000 0.0000 22000.8517 -27457.2841 310.9532 -49458.1358 -27277.0694 309.9588 -435.1868 -403.5328 310820.6148 -11.7600 -11.4538 PRESSURE: 47549500 -14.622 -356.115 62.0009 -356.115 -811.623 -478.092 62.0009 -478.092 457.839 GPRESSURE: 47549500 -9.38948 -305.67 92.3262 -192.717 -677.164 -455.39 176.328 -380.148 381.695 PRESSAVG: 47549500 -38.9173 -2.26103 -56.2457 -2.26103 47.8382 24.8955 -56.2457 24.8955 3.24932 GPRESSAVG: 47549500 -38.6243 -2.32957 -55.939 -0.2126 47.4868 24.2747 -57.2424 25.2709 2.00023 TIMING: 47549500 CPU: 43063.7, 0.00852999/step Wall: 43063.7, 0.00852999/step, 5.80631 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47549500 1845.3446 10343.8386 6854.3651 89.7383 -67628.7528 -868.4975 0.0000 0.0000 21940.9666 -27422.9971 310.1068 -49363.9637 -27248.1128 310.0548 -122.8018 -101.6196 310030.1998 4.0568 3.6209 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 -478.114 -293.83 -276.65 -293.83 -413.777 -202.366 -276.65 -202.366 102.871 GPRESSURE: 47550000 -456.962 -290.726 -206.396 -405.331 -275.608 -192.263 -278.267 -229.12 24.5981 PRESSAVG: 47550000 -19.8582 -47.7373 6.84212 -47.7373 19.9616 78.3641 6.84212 78.3641 -6.41396 GPRESSAVG: 47550000 -18.9271 -47.202 6.68134 -46.4145 20.4653 79.3945 5.96972 79.8742 -5.96925 TIMING: 47550000 CPU: 43068, 0.00853399/step Wall: 43068, 0.00853399/step, 5.80785 hours remaining, 3875.500000 MB of memory 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 1925.3960 10287.4764 6838.3783 75.0045 -67852.7750 -638.7444 0.0000 0.0000 21861.9112 -27503.3530 308.9894 -49365.2642 -27335.4697 309.6272 -263.0063 -235.9906 310409.4889 -2.1035 -1.4770 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47550000 LDB: ============= START OF LOAD BALANCING ============== 43072.5 LDB: ============== END OF LOAD BALANCING =============== 43072.5 LDB: =============== DONE WITH MIGRATION ================ 43072.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43072.9 LDB: Largest compute 2970 load 0.044557 is 14.8% of average load 0.300176 LDB: Average compute 0.010280 is 3.4% of average load 0.300176 LDB: TIME 43072.9 LOAD: AVG 0.300176 MAX 0.326146 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43072.9 LOAD: AVG 0.300176 MAX 0.326146 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43072.9 LOAD: AVG 0.300176 MAX 0.316533 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43072.9 LDB: =============== DONE WITH MIGRATION ================ 43072.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47550500 314.137 50.927 71.0754 50.927 207.111 -221.895 71.0754 -221.895 985.794 GPRESSURE: 47550500 358.95 -301.44 126.6 -110.965 132.294 -167.308 269.647 -245.172 1044.83 PRESSAVG: 47550500 19.4378 -19.4641 -17.2604 -19.4641 13.6135 65.0464 -17.2604 65.0464 37.3712 GPRESSAVG: 47550500 18.1203 -19.2481 -16.5573 -21.0908 13.2407 66.5975 -17.5876 63.7982 35.9825 TIMING: 47550500 CPU: 43072.3, 0.00858935/step Wall: 43072.3, 0.00858935/step, 5.84434 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47550500 1840.8327 10407.3104 6835.5304 76.5598 -68084.4046 -453.4086 0.0000 0.0000 21927.8455 -27449.7343 309.9213 -49377.5799 -27277.7211 309.8426 502.3473 512.0236 310437.3248 23.4741 22.4478 PRESSURE: 47551000 -506.328 -159.79 6.26561 -159.79 -8.97306 7.10979 6.26561 7.10979 198.304 GPRESSURE: 47551000 -297.063 -99.2007 23.7022 -404.547 -26.6256 -104.799 105.747 167.575 114.916 PRESSAVG: 47551000 -50.2077 18.0256 27.7102 18.0256 -9.46656 -25.4846 27.7102 -25.4846 25.0964 GPRESSAVG: 47551000 -49.1773 18.2622 27.9454 16.8839 -8.70217 -25.6303 25.63 -27.334 24.4734 TIMING: 47551000 CPU: 43076.5, 0.00843215/step Wall: 43076.5, 0.00843215/step, 5.73621 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47551000 1866.1764 10377.2997 6886.5203 98.9390 -67681.3292 -696.8148 0.0000 0.0000 21904.1205 -27245.0882 309.5860 -49149.2086 -27085.8416 309.8004 -105.6655 -69.5908 311441.0859 -11.5260 -11.1354 PRESSURE: 47551500 -222.606 -277.793 -85.8571 -277.793 -404.149 154.363 -85.8571 154.363 -556.831 GPRESSURE: 47551500 -266.224 -215.364 -91.2335 -340.173 -275.349 -9.35474 53.1053 111.15 -648.606 PRESSAVG: 47551500 9.3891 -21.4978 35.2459 -21.4978 -30.6593 -62.9389 35.2459 -62.9389 9.32148 GPRESSAVG: 47551500 8.76147 -20.2011 33.9035 -19.4273 -30.5061 -63.0369 36.4648 -60.8871 10.1471 TIMING: 47551500 CPU: 43080.7, 0.00843986/step Wall: 43080.7, 0.00843986/step, 5.74028 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47551500 1895.2778 10287.2901 6828.9166 84.2614 -67049.8957 -1057.6234 0.0000 0.0000 21964.8293 -27046.9438 310.4440 -49011.7731 -26871.7579 311.2844 -394.5288 -396.7262 313286.7058 -3.9829 -3.8659 LDB: ============= START OF LOAD BALANCING ============== 43086 LDB: ============== END OF LOAD BALANCING =============== 43086 LDB: =============== DONE WITH MIGRATION ================ 43086 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43086.4 LDB: Largest compute 2939 load 0.044101 is 14.7% of average load 0.299475 LDB: Average compute 0.010206 is 3.4% of average load 0.299475 LDB: TIME 43086.4 LOAD: AVG 0.299475 MAX 0.324812 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43086.4 LOAD: AVG 0.299475 MAX 0.324812 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43086.4 LOAD: AVG 0.299475 MAX 0.315568 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43086.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43086.4 PRESSURE: 47552000 -234.504 -154.303 380.252 -154.303 -327.288 -149.533 380.252 -149.533 230.602 GPRESSURE: 47552000 -217.28 -32.6693 212.847 -126.06 -261.083 -71.0729 211.148 -139.011 194.597 PRESSAVG: 47552000 -17.336 24.4162 40.5853 24.4162 -7.50151 9.08707 40.5853 9.08707 13.8118 GPRESSAVG: 47552000 -17.7182 25.0917 41.0604 25.261 -6.70692 10.1679 39.9748 9.9871 13.1399 TIMING: 47552000 CPU: 43084.9, 0.00841465/step Wall: 43084.9, 0.00841465/step, 5.72196 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47552000 1871.7404 10354.8133 6895.4494 77.4535 -67793.6075 -489.4853 0.0000 0.0000 21749.6764 -27333.9598 307.4031 -49083.6362 -27172.3062 309.9206 -110.3968 -94.5886 312073.2455 -3.6753 -3.7617 PRESSURE: 47552500 -116.911 -92.8283 362.677 -92.8283 -0.387213 -85.8197 362.677 -85.8197 -628.993 GPRESSURE: 47552500 -75.5321 101.872 394.722 -115.011 -57.7713 89.2342 100.99 -233.438 -530.877 PRESSAVG: 47552500 4.64333 10.4022 -34.148 10.4022 16.0376 97.6178 -34.148 97.6178 -26.0959 GPRESSAVG: 47552500 5.64461 9.44837 -32.8543 9.71122 17.329 100.658 -34.8917 96.7349 -27.5974 TIMING: 47552500 CPU: 43089.1, 0.00836293/step Wall: 43089.1, 0.00836293/step, 5.68563 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47552500 1836.1067 10241.4963 6862.7606 80.2123 -67713.7960 -689.2510 0.0000 0.0000 21898.2168 -27484.2544 309.5026 -49382.4712 -27320.1008 309.0708 -248.7635 -221.3934 311067.0921 -1.8050 -1.5413 PRESSURE: 47553000 -377.565 31.8697 205.184 31.8697 235.555 -226.299 205.184 -226.299 -36.0051 GPRESSURE: 47553000 -452.203 210.353 118.227 177.687 413.841 -323.14 387.6 -74.3351 -129.355 PRESSAVG: 47553000 -47.4489 26.8759 32.4612 26.8759 86.4367 -2.93492 32.4612 -2.93492 32.3823 GPRESSAVG: 47553000 -49.6919 26.5046 31.1034 27.3109 88.3035 -6.5314 33.9992 -2.03956 33.1826 TIMING: 47553000 CPU: 43093.3, 0.00838606/step Wall: 43093.3, 0.00838606/step, 5.70019 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47553000 1900.4400 10280.8240 6915.4556 87.8363 -67757.7980 -580.9082 0.0000 0.0000 21874.8453 -27279.3049 309.1722 -49154.1502 -27101.7653 309.5438 -59.3380 -55.9057 310600.9058 23.7900 23.9314 PRESSURE: 47553500 447.36 -90.8204 70.5938 -90.8204 335.898 64.6336 70.5938 64.6336 157.667 GPRESSURE: 47553500 390.324 -96.8357 -34.304 -126.224 589.237 228.134 204.88 100.1 26.5769 PRESSAVG: 47553500 -34.1854 47.6619 38.3196 47.6619 48.6892 -45.4943 38.3196 -45.4943 -1.84763 GPRESSAVG: 47553500 -31.4037 46.5999 39.1608 48.7598 46.703 -43.2676 35.7223 -47.4189 -3.01748 TIMING: 47553500 CPU: 43097.5, 0.00841847/step Wall: 43097.5, 0.00841847/step, 5.72105 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47553500 1828.7992 10402.0820 6835.8430 76.9060 -67956.3790 -561.5140 0.0000 0.0000 22106.2690 -27267.9939 312.4431 -49374.2629 -27097.8991 309.8984 313.6416 335.3793 310428.9158 4.2187 4.0939 LDB: ============= START OF LOAD BALANCING ============== 43099.5 LDB: ============== END OF LOAD BALANCING =============== 43099.5 LDB: =============== DONE WITH MIGRATION ================ 43099.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43099.8 LDB: Largest compute 2970 load 0.044038 is 14.7% of average load 0.299907 LDB: Average compute 0.010224 is 3.4% of average load 0.299907 LDB: TIME 43099.8 LOAD: AVG 0.299907 MAX 0.324361 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43099.8 LOAD: AVG 0.299907 MAX 0.324361 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43099.8 LOAD: AVG 0.299907 MAX 0.316069 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43099.8 LDB: =============== DONE WITH MIGRATION ================ 43099.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47554000 396.272 -130.987 -38.0328 -130.987 141.741 -104.425 -38.0328 -104.425 681.392 GPRESSURE: 47554000 451.306 17.0106 -11.6722 -325.956 244.192 -149.445 -70.9396 -232.352 525.25 PRESSAVG: 47554000 -41.054 -23.8925 13.5999 -23.8925 15.289 3.18473 13.5999 3.18473 -5.37641 GPRESSAVG: 47554000 -40.2494 -23.021 14.8361 -24.6242 14.3127 4.80353 12.9889 4.02515 -4.78012 TIMING: 47554000 CPU: 43101.7, 0.00849355/step Wall: 43101.7, 0.00849355/step, 5.77089 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47554000 1876.7115 10435.9924 6881.4996 76.6806 -68173.0947 -406.0632 0.0000 0.0000 21913.4580 -27394.8158 309.7180 -49308.2738 -27226.8695 309.4718 406.4681 406.9160 310188.9447 -10.3805 -10.2389 PRESSURE: 47554500 227.522 91.3732 50.4433 91.3732 175.658 15.7001 50.4433 15.7001 -91.4401 GPRESSURE: 47554500 118.458 46.9925 36.0499 143.674 169.501 -76.1631 -27.9687 190.258 14.7236 PRESSAVG: 47554500 23.8397 2.71373 23.3079 2.71373 -53.7217 -12.3352 23.3079 -12.3352 20.1108 GPRESSAVG: 47554500 22.5961 2.26867 21.5549 2.47141 -55.9983 -13.4614 22.3649 -12.1679 20.5259 TIMING: 47554500 CPU: 43105.9, 0.00843805/step Wall: 43105.9, 0.00843805/step, 5.73201 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47554500 1836.7735 10293.8210 6880.4264 65.7248 -68046.3280 -636.3020 0.0000 0.0000 21912.5412 -27693.3431 309.7050 -49605.8844 -27520.1165 307.9356 103.9133 100.8942 310082.2403 -3.2571 -4.2921 PRESSURE: 47555000 565.238 111.303 88.0794 111.303 126.67 115.533 88.0794 115.533 -270.742 GPRESSURE: 47555000 660.936 -34.0264 -68.8406 -49.2665 32.9486 207.085 118.894 133.332 -217.413 PRESSAVG: 47555000 30.4281 18.518 -1.21284 18.518 3.49869 -33.7537 -1.21284 -33.7537 12.346 GPRESSAVG: 47555000 30.154 17.6349 -0.722079 15.8142 4.69387 -33.3397 -2.07457 -33.9755 11.1555 TIMING: 47555000 CPU: 43110.2, 0.00844726/step Wall: 43110.2, 0.00844726/step, 5.7371 hours remaining, 3875.500000 MB of memory 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 1890.6249 10411.6667 6876.9868 76.7882 -68119.4335 -360.2984 0.0000 0.0000 21977.0988 -27246.5664 310.6175 -49223.6652 -27085.1037 309.2420 140.3887 158.8238 310066.4796 15.4243 15.3344 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 LDB: ============= START OF LOAD BALANCING ============== 43113 LDB: ============== END OF LOAD BALANCING =============== 43113 LDB: =============== DONE WITH MIGRATION ================ 43113 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43113.3 LDB: Largest compute 490 load 0.042917 is 14.3% of average load 0.299778 LDB: Average compute 0.010206 is 3.4% of average load 0.299778 LDB: TIME 43113.3 LOAD: AVG 0.299778 MAX 0.320426 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43113.3 LOAD: AVG 0.299778 MAX 0.320426 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43113.3 LOAD: AVG 0.299778 MAX 0.31579 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43113.3 LDB: =============== DONE WITH MIGRATION ================ 43113.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47555500 -170.573 19.2575 21.7404 19.2575 52.2522 113.001 21.7404 113.001 -1282.72 GPRESSURE: 47555500 -264.183 93.0302 -134.045 -154.541 27.5171 153.101 38.8338 187.261 -1001.36 PRESSAVG: 47555500 34.5193 50.844 18.7344 50.844 26.2522 -28.0472 18.7344 -28.0472 11.7285 GPRESSAVG: 47555500 33.8081 50.4301 19.6998 49.4983 26.3074 -28.2105 21.4566 -27.1561 13.1271 TIMING: 47555500 CPU: 43114.4, 0.00844083/step Wall: 43114.4, 0.00844084/step, 5.73156 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47555500 1919.3716 10589.7941 6858.7863 78.4748 -67698.9579 -732.7760 0.0000 0.0000 21833.7960 -27151.5110 308.5921 -48985.3071 -26988.1582 311.3044 -467.0147 -412.6756 311329.2231 24.1666 24.4142 PRESSURE: 47556000 -777.464 70.6001 389.668 70.6001 -707.718 237.702 389.668 237.702 -263.429 GPRESSURE: 47556000 -771.886 189.655 275.498 -147.8 -676.449 114.311 333.05 184.954 -288.762 PRESSAVG: 47556000 21.3655 -75.1592 1.90606 -75.1592 -56.884 -16.2181 1.90606 -16.2181 -6.01279 GPRESSAVG: 47556000 20.6847 -74.4216 1.5535 -74.7796 -56.2409 -17.0715 1.29991 -14.3854 -5.2882 TIMING: 47556000 CPU: 43118.6, 0.00839973/step Wall: 43118.6, 0.00839973/step, 5.70248 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47556000 1927.4057 10410.2288 6846.1081 91.6633 -67812.1994 -511.8392 0.0000 0.0000 22030.5340 -27018.0987 311.3727 -49048.6327 -26844.9098 311.1359 -582.8705 -579.0322 311956.6172 -13.8438 -13.6148 PRESSURE: 47556500 203.27 66.2919 -226.234 66.2919 79.5712 180.735 -226.234 180.735 298.751 GPRESSURE: 47556500 228.248 28.6488 -253.775 24.7539 100.19 17.3584 -71.2779 110.435 253.821 PRESSAVG: 47556500 50.6889 -0.247758 -62.3564 -0.247758 -82.9472 65.7158 -62.3564 65.7158 9.48658 GPRESSAVG: 47556500 52.0748 0.570255 -62.7842 -1.84593 -81.7448 68.4079 -62.2272 65.4509 9.40135 TIMING: 47556500 CPU: 43122.8, 0.00842121/step Wall: 43122.8, 0.00842121/step, 5.71589 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47556500 1883.3436 10429.5877 6847.1815 81.1362 -67572.2624 -583.7215 0.0000 0.0000 21978.6035 -26936.1314 310.6387 -48914.7349 -26770.2572 310.4115 193.8638 194.0864 312633.3038 -7.5906 -6.7562 LDB: ============= START OF LOAD BALANCING ============== 43126.5 LDB: ============== END OF LOAD BALANCING =============== 43126.5 LDB: =============== DONE WITH MIGRATION ================ 43126.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43126.8 LDB: Largest compute 1392 load 0.043861 is 14.6% of average load 0.300354 LDB: Average compute 0.010246 is 3.4% of average load 0.300354 LDB: TIME 43126.8 LOAD: AVG 0.300354 MAX 0.328058 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43126.8 LOAD: AVG 0.300354 MAX 0.328058 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43126.8 LOAD: AVG 0.300354 MAX 0.31686 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43126.8 LDB: =============== DONE WITH MIGRATION ================ 43126.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47557000 152.738 63.8706 201.512 63.8706 84.8691 -177.517 201.512 -177.517 193.318 GPRESSURE: 47557000 13.4426 173.919 -65.5317 -121.864 273.084 -410.458 219.301 -157.757 191.521 PRESSAVG: 47557000 38.5872 -25.9503 33.8576 -25.9503 3.92315 -43.517 33.8576 -43.517 7.57708 GPRESSAVG: 47557000 39.4114 -28.2338 34.579 -28.2568 6.1438 -45.689 33.744 -40.0986 7.21879 TIMING: 47557000 CPU: 43127, 0.00848323/step Wall: 43127, 0.00848323/step, 5.75682 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47557000 1865.9805 10446.4784 6916.6225 75.6065 -67592.4165 -631.8925 0.0000 0.0000 22069.6360 -26849.9852 311.9253 -48919.6211 -26679.5123 312.3916 143.6415 159.3491 310848.7671 16.6958 17.5913 PRESSURE: 47557500 195.071 263.245 17.2201 263.245 489.809 -130.24 17.2201 -130.24 525.328 GPRESSURE: 47557500 146.089 113.571 -185.75 48.6348 570.516 -101.908 218.678 -103.789 544.244 PRESSAVG: 47557500 -60.3409 -7.33065 6.32014 -7.33065 48.028 -29.0136 6.32014 -29.0136 32.3623 GPRESSAVG: 47557500 -58.103 -5.90135 5.01053 -7.52885 48.5972 -27.4715 6.5392 -29.8437 32.2159 TIMING: 47557500 CPU: 43131.3, 0.00848345/step Wall: 43131.3, 0.00848345/step, 5.75578 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47557500 1857.8123 10354.5724 6842.0798 84.7231 -68148.8922 -239.9192 0.0000 0.0000 22178.0691 -27071.5545 313.4579 -49249.6236 -26899.8403 311.2036 403.4026 420.2830 310645.8746 6.6831 7.5700 PRESSURE: 47558000 252.903 6.01637 -14.0465 6.01637 102.279 -481.142 -14.0465 -481.142 -560.146 GPRESSURE: 47558000 143.275 15.7388 -51.2373 -199.815 177.813 -456.014 138.143 -399.197 -528.799 PRESSAVG: 47558000 7.10063 18.5718 -33.792 18.5718 26.1864 -21.0318 -33.792 -21.0318 6.50867 GPRESSAVG: 47558000 7.20538 15.4734 -32.9984 19.0163 25.9044 -22.5075 -32.8253 -20.6181 7.00595 TIMING: 47558000 CPU: 43135.5, 0.00839859/step Wall: 43135.5, 0.00839859/step, 5.69704 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47558000 1846.7924 10445.8642 6791.1067 84.8666 -67824.5831 -591.1683 0.0000 0.0000 22061.1174 -27186.0041 311.8049 -49247.1216 -27012.6815 310.9175 -68.3212 -69.2370 311828.3366 13.2652 13.3719 LDB: ============= START OF LOAD BALANCING ============== 43140 LDB: ============== END OF LOAD BALANCING =============== 43140 LDB: =============== DONE WITH MIGRATION ================ 43140 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43140.3 LDB: Largest compute 1282 load 0.042655 is 14.3% of average load 0.298058 LDB: Average compute 0.010183 is 3.4% of average load 0.298058 LDB: TIME 43140.3 LOAD: AVG 0.298058 MAX 0.326648 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43140.3 LOAD: AVG 0.298058 MAX 0.326648 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43140.3 LOAD: AVG 0.298058 MAX 0.314084 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43140.3 LDB: =============== DONE WITH MIGRATION ================ 43140.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47558500 -648.403 -72.8968 -379.251 -72.8968 -258.088 -252.766 -379.251 -252.766 -107.245 GPRESSURE: 47558500 -561.701 16.1988 -337.837 117.032 -279.716 -245.236 -468.192 -48.7814 -74.851 PRESSAVG: 47558500 -1.46393 16.9404 4.57926 16.9404 30.5212 -48.7918 4.57926 -48.7918 0.227653 GPRESSAVG: 47558500 0.559098 19.1299 4.18115 14.6854 29.4557 -47.6833 3.6275 -49.8716 0.2153 TIMING: 47558500 CPU: 43139.7, 0.00843957/step Wall: 43139.7, 0.00843957/step, 5.72367 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47558500 1887.6725 10501.0000 6873.6321 71.6441 -67829.2268 -565.5745 0.0000 0.0000 21991.1744 -27069.6782 310.8164 -49060.8526 -26899.0666 310.6858 -337.9121 -305.4228 311233.2386 9.7616 10.0767 PRESSURE: 47559000 -144.137 379.832 182.682 379.832 518.257 -165.823 182.682 -165.823 335.162 GPRESSURE: 47559000 -6.11732 317.895 193.838 414.585 444.757 -228.368 155.216 -26.8209 218.208 PRESSAVG: 47559000 -20.1589 -38.4741 -0.706117 -38.4741 5.83731 57.5606 -0.706117 57.5606 -11.4447 GPRESSAVG: 47559000 -20.4097 -39.5415 0.00913043 -38.2071 6.41217 56.0621 1.64897 56.6152 -10.4075 TIMING: 47559000 CPU: 43143.9, 0.0084047/step Wall: 43143.9, 0.0084047/step, 5.69886 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47559000 1896.9317 10378.3340 6894.0905 81.6675 -67901.2561 -425.0766 0.0000 0.0000 22043.4531 -27031.8559 311.5553 -49075.3090 -26860.1798 310.7415 236.4272 218.9493 310505.9514 -8.5888 -8.1350 PRESSURE: 47559500 348.404 -95.8536 -87.3002 -95.8536 -395.158 248.365 -87.3002 248.365 -175.081 GPRESSURE: 47559500 262.208 -86.4924 -318.011 -132.448 -153.301 -15.834 -91.2179 181.974 -269.351 PRESSAVG: 47559500 -3.45806 -50.5817 64.5897 -50.5817 58.2953 31.7387 64.5897 31.7387 2.37203 GPRESSAVG: 47559500 -3.52967 -49.7105 64.7108 -50.6977 57.6832 33.0105 64.3857 32.3377 2.98028 TIMING: 47559500 CPU: 43148.1, 0.00841399/step Wall: 43148.1, 0.00841399/step, 5.70398 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47559500 1857.1394 10323.5294 6869.9697 66.1393 -68074.9403 -395.9665 0.0000 0.0000 21965.4736 -27388.6553 310.4531 -49354.1289 -27218.1209 310.0295 -73.9449 -53.4813 311034.9549 19.0698 19.0446 LDB: ============= START OF LOAD BALANCING ============== 43153.4 LDB: ============== END OF LOAD BALANCING =============== 43153.4 LDB: =============== DONE WITH MIGRATION ================ 43153.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43153.8 LDB: Largest compute 1392 load 0.043080 is 14.4% of average load 0.299633 LDB: Average compute 0.010221 is 3.4% of average load 0.299633 LDB: TIME 43153.8 LOAD: AVG 0.299633 MAX 0.326964 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43153.8 LOAD: AVG 0.299633 MAX 0.326964 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43153.8 LOAD: AVG 0.299633 MAX 0.315978 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43153.8 LDB: =============== DONE WITH MIGRATION ================ 43153.8 Info: useSync: 1 useProxySync: 0 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 -700.771 -32.416 298.8 -32.416 441.779 72.6381 298.8 72.6381 -383.346 GPRESSURE: 47560000 -668.758 -68.7439 179.521 -156.785 401.645 116.576 338.832 6.25949 -387.479 PRESSAVG: 47560000 11.237 -56.5061 37.4712 -56.5061 -23.8264 -31.438 37.4712 -31.438 -10.0433 GPRESSAVG: 47560000 11.2365 -55.6739 36.3215 -57.8748 -25.5291 -31.4284 36.15 -30.2599 -10.3025 TIMING: 47560000 CPU: 43152.4, 0.00849502/step Wall: 43152.4, 0.00849502/step, 5.75774 hours remaining, 3875.500000 MB of memory 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 1846.7988 10409.8025 6825.7881 77.0072 -67727.9165 -655.7807 0.0000 0.0000 21922.9306 -27301.3698 309.8519 -49224.3005 -27130.4843 309.6692 -214.1128 -218.1975 311550.3269 -7.5442 -8.1984 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47560000 PRESSURE: 47560500 -148.921 86.9987 -379.502 86.9987 -292.804 39.5051 -379.502 39.5051 -271.476 GPRESSURE: 47560500 -103.689 1.24114 -352.455 331.754 -298.61 134.583 -397.095 -235.824 -235.615 PRESSAVG: 47560500 30.6308 -70.7777 4.42798 -70.7777 -24.6906 -16.5403 4.42798 -16.5403 47.2754 GPRESSAVG: 47560500 29.0181 -72.2572 4.8792 -71.2851 -23.8091 -16.0795 4.41962 -15.4116 46.561 TIMING: 47560500 CPU: 43156.6, 0.00844229/step Wall: 43156.6, 0.00844228/step, 5.72082 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47560500 1870.0388 10432.3944 6925.2292 82.4213 -67869.4413 -636.8632 0.0000 0.0000 22011.5561 -27184.6646 311.1045 -49196.2207 -27002.7323 310.3200 -237.7336 -212.6380 310891.6230 17.7385 17.2567 PRESSURE: 47561000 234.166 299.868 146.909 299.868 62.7567 20.5934 146.909 20.5934 -358.372 GPRESSURE: 47561000 246.095 146.871 198.67 269.286 107.769 41.6741 69.3534 33.0587 -334.578 PRESSAVG: 47561000 -24.3213 -36.9813 23.6652 -36.9813 20.969 -53.3313 23.6652 -53.3313 -12.1048 GPRESSAVG: 47561000 -23.633 -37.0038 23.1629 -36.2338 19.5449 -53.0098 23.1747 -51.2764 -10.0413 TIMING: 47561000 CPU: 43160.8, 0.00844923/step Wall: 43160.8, 0.00844923/step, 5.72435 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47561000 1836.2842 10229.7721 6846.6548 76.3820 -67679.3222 -599.8948 0.0000 0.0000 21679.5032 -27610.6206 306.4113 -49290.1238 -27445.8059 309.3826 -20.4830 6.4283 310916.2009 -5.1523 -4.7098 PRESSURE: 47561500 127.018 -371.909 -70.6694 -371.909 349.671 -196.964 -70.6694 -196.964 306.464 GPRESSURE: 47561500 81.6132 -382.603 22.0261 -234.176 502.16 25.7609 -78.9386 -314.658 238.625 PRESSAVG: 47561500 67.644 -26.7649 29.1962 -26.7649 -20.6976 -7.30277 29.1962 -7.30277 21.8716 GPRESSAVG: 47561500 65.857 -25.4024 28.1677 -28.9959 -19.8196 -8.0459 29.8837 -7.13847 21.0216 TIMING: 47561500 CPU: 43165, 0.00842284/step Wall: 43165, 0.00842284/step, 5.7053 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47561500 1870.2924 10355.0701 6833.0962 92.2863 -67878.7642 -460.2565 0.0000 0.0000 21923.8107 -27264.4649 309.8643 -49188.2756 -27100.2069 309.6376 261.0507 274.1325 310244.8533 22.9393 22.3530 LDB: ============= START OF LOAD BALANCING ============== 43167 LDB: ============== END OF LOAD BALANCING =============== 43167 LDB: =============== DONE WITH MIGRATION ================ 43167 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43167.3 LDB: Largest compute 1392 load 0.042178 is 14.1% of average load 0.299156 LDB: Average compute 0.010203 is 3.4% of average load 0.299156 LDB: TIME 43167.3 LOAD: AVG 0.299156 MAX 0.329897 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43167.3 LOAD: AVG 0.299156 MAX 0.329897 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43167.3 LOAD: AVG 0.299156 MAX 0.31561 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43167.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43167.3 PRESSURE: 47562000 -324.282 194.386 -217.249 194.386 -42.4546 83.1377 -217.249 83.1377 -68.2425 GPRESSURE: 47562000 -290.737 213.741 -133.287 170.477 -96.7788 265.255 -335.977 110.732 6.99403 PRESSAVG: 47562000 13.1967 -15.4903 18.3314 -15.4903 -41.5589 12.3501 18.3314 12.3501 -31.0924 GPRESSAVG: 47562000 13.2802 -16.2649 17.6466 -16.5492 -42.2423 12.3709 16.8646 13.4004 -29.1491 TIMING: 47562000 CPU: 43169.2, 0.00842328/step Wall: 43169.2, 0.00842328/step, 5.70443 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47562000 1878.1648 10398.0375 6889.7991 86.0311 -67961.1230 -637.8298 0.0000 0.0000 21917.8807 -27429.0396 309.7805 -49346.9204 -27262.6931 309.4901 -144.9930 -126.8404 311198.6537 -19.8182 -19.3704 PRESSURE: 47562500 -697.696 -241.053 -543.558 -241.053 2.06192 -1.78161 -543.558 -1.78161 -135.041 GPRESSURE: 47562500 -672.186 -23.5051 -365.393 -289.93 17.2318 73.8569 -350.276 193.889 -177.705 PRESSAVG: 47562500 10.1891 -34.2941 20.9703 -34.2941 -22.2164 -19.3332 20.9703 -19.3332 -2.33795 GPRESSAVG: 47562500 11.9926 -34.1737 23.0631 -34.403 -22.0621 -19.6384 18.5468 -18.523 -1.56956 TIMING: 47562500 CPU: 43173.4, 0.00837236/step Wall: 43173.4, 0.00837236/step, 5.66878 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47562500 1855.9308 10459.4529 6845.5102 81.5599 -67744.6827 -708.3198 0.0000 0.0000 21991.2304 -27219.3183 310.8172 -49210.5487 -27058.1999 309.9933 -276.8917 -277.5531 309919.4854 -4.7884 -3.8797 PRESSURE: 47563000 375.807 -293.121 -228.086 -293.121 -669.034 -139.224 -228.086 -139.224 -309.628 GPRESSURE: 47563000 221.987 -7.49771 -54.313 -270.46 -452.42 -6.32235 -325.48 67.2487 -302.627 PRESSAVG: 47563000 -26.3844 15.6577 -10.7023 15.6577 26.6597 30.634 -10.7023 30.634 -0.581264 GPRESSAVG: 47563000 -27.118 19.0854 -10.8917 15.8586 27.2113 31.3454 -13.0389 29.0457 -0.436966 TIMING: 47563000 CPU: 43177.6, 0.00836127/step Wall: 43177.6, 0.00836127/step, 5.66011 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47563000 1900.8916 10293.5111 6906.8809 78.2442 -68025.8497 -449.9476 0.0000 0.0000 21937.0530 -27359.2165 310.0515 -49296.2695 -27184.9694 309.4689 -200.9518 -177.6868 311058.8501 -0.1020 -0.1146 LDB: ============= START OF LOAD BALANCING ============== 43180.4 LDB: ============== END OF LOAD BALANCING =============== 43180.4 LDB: =============== DONE WITH MIGRATION ================ 43180.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43180.7 LDB: Largest compute 1150 load 0.044323 is 14.8% of average load 0.298851 LDB: Average compute 0.010223 is 3.4% of average load 0.298851 LDB: TIME 43180.7 LOAD: AVG 0.298851 MAX 0.321852 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43180.8 LOAD: AVG 0.298851 MAX 0.321852 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43180.8 LOAD: AVG 0.298851 MAX 0.315111 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43180.8 LDB: =============== DONE WITH MIGRATION ================ 43180.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47563500 -137.204 176.331 105.849 176.331 -416.904 -480.593 105.849 -480.593 -743.117 GPRESSURE: 47563500 -292.257 73.9479 76.581 58.2186 -387.116 -428.423 7.96781 -472.382 -597.811 PRESSAVG: 47563500 -29.5919 39.8262 26.2499 39.8262 -24.9659 44.4968 26.2499 44.4968 -42.0382 GPRESSAVG: 47563500 -27.9945 39.2128 26.9057 39.8847 -26.8688 42.4982 28.7928 45.3504 -41.8974 TIMING: 47563500 CPU: 43181.8, 0.00842914/step Wall: 43181.8, 0.00842914/step, 5.70489 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47563500 1878.2247 10465.8030 6890.4869 92.2287 -67614.9273 -722.8323 0.0000 0.0000 21973.3992 -27037.6171 310.5652 -49011.0163 -26867.9419 310.1504 -432.4084 -425.7281 311877.4564 -32.1987 -32.2536 PRESSURE: 47564000 -896.76 -145.794 -115.963 -145.794 -618.514 65.2714 -115.963 65.2714 -858.016 GPRESSURE: 47564000 -902.369 -375.487 12.5227 -244.663 -521.716 132.523 -70.3066 202.172 -921.063 PRESSAVG: 47564000 27.1097 -19.8542 -42.2695 -19.8542 -51.4939 36.9075 -42.2695 36.9075 -2.41444 GPRESSAVG: 47564000 26.8017 -21.2079 -41.741 -19.0442 -51.3975 38.0422 -43.6428 36.5789 -4.16429 TIMING: 47564000 CPU: 43186, 0.0084111/step Wall: 43186, 0.0084111/step, 5.69151 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47564000 1957.5993 10390.2025 6839.9717 77.6917 -67699.7209 -758.4412 0.0000 0.0000 22008.5707 -27184.1261 311.0623 -49192.6969 -27008.2216 311.4474 -791.0966 -781.7160 311055.8427 -8.9329 -9.5867 PRESSURE: 47564500 -337.029 -9.9668 133.013 -9.9668 378.713 -333.818 133.013 -333.818 -359.703 GPRESSURE: 47564500 -352.951 -189.157 -55.5217 43.6786 363.152 -146.202 92.9808 -310.805 -303.625 PRESSAVG: 47564500 -24.7758 15.616 -13.6429 15.616 44.9492 14.8784 -13.6429 14.8784 7.49456 GPRESSAVG: 47564500 -24.9746 18.249 -16.1124 12.9158 45.0279 15.6168 -12.8012 15.0619 6.87197 TIMING: 47564500 CPU: 43190.2, 0.00846143/step Wall: 43190.2, 0.00846143/step, 5.72439 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47564500 1949.2213 10456.9681 6769.9298 78.6553 -67558.7902 -796.5674 0.0000 0.0000 21921.2760 -27179.3070 309.8285 -49100.5830 -27011.2888 310.6957 -106.0066 -97.8082 310702.2655 9.2227 8.9751 LDB: ============= START OF LOAD BALANCING ============== 43193.9 LDB: ============== END OF LOAD BALANCING =============== 43193.9 LDB: =============== DONE WITH MIGRATION ================ 43193.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43194.2 LDB: Largest compute 1480 load 0.043344 is 14.5% of average load 0.299480 LDB: Average compute 0.010282 is 3.4% of average load 0.299480 LDB: TIME 43194.2 LOAD: AVG 0.29948 MAX 0.329463 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43194.2 LOAD: AVG 0.29948 MAX 0.329463 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43194.2 LOAD: AVG 0.29948 MAX 0.31575 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43194.2 LDB: =============== DONE WITH MIGRATION ================ 43194.3 Info: useSync: 1 useProxySync: 0 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 60.7713 201.964 -139.41 201.964 154.16 88.4854 -139.41 88.4854 -72.424 GPRESSURE: 47565000 -46.2352 178.873 -260.145 208.578 142.867 349.377 -130.227 64.1353 73.6322 PRESSAVG: 47565000 -42.9755 -18.8549 12.1809 -18.8549 28.9566 -22.0723 12.1809 -22.0723 -3.44918 GPRESSAVG: 47565000 -42.6225 -18.2985 12.6032 -19.4249 29.6139 -21.6084 10.1188 -21.9431 -3.15893 TIMING: 47565000 CPU: 43194.5, 0.00844376/step Wall: 43194.5, 0.00844376/step, 5.71126 hours remaining, 3875.500000 MB of memory 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 1890.0012 10330.3484 6842.5837 77.4906 -68167.1125 -461.6322 0.0000 0.0000 21857.8298 -27630.4910 308.9317 -49488.3208 -27460.1152 309.8338 47.5025 56.7546 309748.9324 -5.8227 -5.3892 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47565000 PRESSURE: 47565500 -501.352 144.266 242.863 144.266 287.285 257.609 242.863 257.609 -295.576 GPRESSURE: 47565500 -567.647 167.457 273.007 222.228 401.475 0.347645 161.972 220.41 -267.046 PRESSAVG: 47565500 -6.494 35.5402 -33.89 35.5402 43.728 32.6327 -33.89 32.6327 10.8818 GPRESSAVG: 47565500 -6.40309 37.7165 -33.0568 35.5064 42.946 31.4086 -33.9778 31.9306 10.5465 TIMING: 47565500 CPU: 43198.7, 0.00841873/step Wall: 43198.7, 0.00841873/step, 5.69317 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47565500 1895.3441 10448.5226 6841.2825 77.1033 -67729.9990 -654.1613 0.0000 0.0000 21890.4979 -27231.4099 309.3935 -49121.9078 -27069.3785 309.8960 -169.8809 -144.4059 309887.8239 16.0386 15.6965 PRESSURE: 47566000 -664.506 -10.741 -223.53 -10.741 -555.684 -367.67 -223.53 -367.67 -345.417 GPRESSURE: 47566000 -508.832 67.0504 60.788 -25.8778 -518.727 -266.623 -316.105 -240.375 -436.594 PRESSAVG: 47566000 -48.5386 0.0321951 7.97183 0.0321951 30.4627 -33.3407 7.97183 -33.3407 -2.58206 GPRESSAVG: 47566000 -48.5607 0.854356 9.91758 -2.58047 30.2266 -32.1919 6.62154 -30.465 -0.960237 TIMING: 47566000 CPU: 43202.9, 0.00843061/step Wall: 43202.9, 0.00843061/step, 5.70003 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47566000 1922.4775 10458.8004 6858.1598 84.1971 -67748.6682 -630.0786 0.0000 0.0000 21834.0833 -27221.0287 308.5961 -49055.1120 -27047.3321 311.1293 -521.8690 -488.0510 311636.1787 -6.8860 -6.4315 LDB: ============= START OF LOAD BALANCING ============== 43207.4 LDB: ============== END OF LOAD BALANCING =============== 43207.4 LDB: =============== DONE WITH MIGRATION ================ 43207.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43207.7 LDB: Largest compute 2970 load 0.045336 is 15.1% of average load 0.300392 LDB: Average compute 0.010239 is 3.4% of average load 0.300392 LDB: TIME 43207.7 LOAD: AVG 0.300392 MAX 0.328994 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43207.7 LOAD: AVG 0.300392 MAX 0.328994 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43207.8 LOAD: AVG 0.300392 MAX 0.31686 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43207.8 LDB: =============== DONE WITH MIGRATION ================ 43207.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47566500 -278.227 -137.078 51.2031 -137.078 391.934 -120.557 51.2031 -120.557 -272.007 GPRESSURE: 47566500 -54.2406 -29.9783 181.605 -2.39925 342.055 -137.167 15.9589 39.1384 -387.701 PRESSAVG: 47566500 11.1173 -0.334613 -4.71922 -0.334613 12.6766 -15.3067 -4.71922 -15.3067 31.9297 GPRESSAVG: 47566500 10.3098 -1.40944 -8.11583 -0.33397 13.7221 -12.1455 -7.52341 -16.5185 32.2964 TIMING: 47566500 CPU: 43207.1, 0.00846055/step Wall: 43207.1, 0.00846054/step, 5.71909 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47566500 1869.9545 10413.8561 6840.0658 96.3690 -67950.5731 -719.2808 0.0000 0.0000 22000.0221 -27449.5864 310.9414 -49449.6085 -27271.9908 310.9379 -52.7664 -33.2956 311002.5032 18.5745 18.7761 PRESSURE: 47567000 107.45 -94.7512 -240.426 -94.7512 422.569 221.066 -240.426 221.066 -262.393 GPRESSURE: 47567000 272.061 -156.651 16.7554 27.9941 244.376 227.856 -263.388 195.071 -234.682 PRESSAVG: 47567000 58.1212 -11.0212 21.9249 -11.0212 3.4941 72.803 21.9249 72.803 9.28832 GPRESSAVG: 47567000 59.7827 -8.87617 21.2096 -11.4233 1.33774 73.0455 24.5013 71.7796 9.88576 TIMING: 47567000 CPU: 43211.3, 0.0083975/step Wall: 43211.3, 0.0083975/step, 5.67531 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47567000 1844.5489 10338.4663 6881.8668 76.9259 -67604.3075 -763.8411 0.0000 0.0000 22086.6424 -27139.6984 312.1657 -49226.3407 -26962.3923 310.6716 89.2086 93.9183 310932.0720 23.6345 23.6687 PRESSURE: 47567500 532.743 -211.779 -91.4015 -211.779 -56.3811 -285.515 -91.4015 -285.515 271.376 GPRESSURE: 47567500 631.103 -151.326 119.375 -277.399 -49.4948 -254.444 -187.704 -84.8205 271.418 PRESSAVG: 47567500 1.65686 52.1675 -57.7317 52.1675 11.1567 -3.93016 -57.7317 -3.93016 -10.1635 GPRESSAVG: 47567500 1.20867 52.9347 -58.5895 51.4267 12.0162 -4.58871 -58.3064 -1.63244 -10.1467 TIMING: 47567500 CPU: 43215.5, 0.00837641/step Wall: 43215.5, 0.00837641/step, 5.65989 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47567500 1876.3768 10569.6511 6929.2875 95.2224 -67707.1054 -606.7638 0.0000 0.0000 21980.1877 -26863.1437 310.6611 -48843.3314 -26701.1312 312.6417 249.2462 284.3420 310000.5219 0.8834 1.0261 LDB: ============= START OF LOAD BALANCING ============== 43220.8 LDB: ============== END OF LOAD BALANCING =============== 43220.8 LDB: =============== DONE WITH MIGRATION ================ 43220.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43221.2 LDB: Largest compute 1414 load 0.044632 is 14.8% of average load 0.300895 LDB: Average compute 0.010249 is 3.4% of average load 0.300895 LDB: TIME 43221.2 LOAD: AVG 0.300895 MAX 0.326259 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43221.2 LOAD: AVG 0.300895 MAX 0.326259 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43221.2 LOAD: AVG 0.300895 MAX 0.317368 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43221.2 LDB: =============== DONE WITH MIGRATION ================ 43221.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47568000 20.4862 -39.8099 -133.169 -39.8099 2.04589 166.75 -133.169 166.75 240.731 GPRESSURE: 47568000 -29.3996 -74.9774 20.4804 -29.6968 138.211 136.794 -226.224 41.2544 315.185 PRESSAVG: 47568000 -11.3166 -34.7613 -63.7551 -34.7613 17.9752 -17.2843 -63.7551 -17.2843 9.60247 GPRESSAVG: 47568000 -11.6158 -34.1702 -65.1907 -34.418 19.8381 -19.1122 -63.5687 -16.3049 10.17 TIMING: 47568000 CPU: 43219.7, 0.00843826/step Wall: 43219.7, 0.00843826/step, 5.70051 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47568000 1828.8677 10354.7888 6841.5329 99.1987 -67783.9072 -581.6424 0.0000 0.0000 22290.8383 -26950.3232 315.0518 -49241.1615 -26764.0746 311.9487 87.7544 141.3323 309792.3367 5.4204 6.1308 PRESSURE: 47568500 382.278 -52.1569 85.7835 -52.1569 -89.157 659.703 85.7835 659.703 -16.4983 GPRESSURE: 47568500 181.855 61.5684 163.116 -31.9318 46.7502 628.245 47.5799 628.189 74.8153 PRESSAVG: 47568500 -30.9162 -57.0518 -30.3566 -57.0518 -71.8216 24.1034 -30.3566 24.1034 -45.5906 GPRESSAVG: 47568500 -32.8673 -57.0664 -31.6785 -57.2262 -72.0252 23.4831 -28.7814 23.4308 -44.8973 TIMING: 47568500 CPU: 43223.9, 0.0083594/step Wall: 43223.9, 0.0083594/step, 5.64608 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47568500 1872.8780 10337.2091 6834.0854 82.0796 -67780.8389 -488.4044 0.0000 0.0000 21989.9496 -27153.0416 310.7991 -49142.9912 -26982.4202 310.9291 92.2075 101.1403 310984.0377 -49.4428 -49.9299 PRESSURE: 47569000 226.869 -89.6501 373.999 -89.6501 751.763 204.736 373.999 204.736 416.368 GPRESSURE: 47569000 252.395 -177.868 197.131 99.9013 837.948 167.192 315.365 108.835 343.774 PRESSAVG: 47569000 -70.4017 -36.8858 -43.4902 -36.8858 64.185 -0.533704 -43.4902 -0.533704 -5.08542 GPRESSAVG: 47569000 -72.0584 -37.1036 -43.4778 -36.6415 62.4313 -0.460463 -42.9635 -0.204609 -3.85516 TIMING: 47569000 CPU: 43228.1, 0.00836822/step Wall: 43228.1, 0.00836822/step, 5.65087 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47569000 1811.1146 10322.0841 6834.5561 86.6106 -67585.8428 -687.8605 0.0000 0.0000 21883.0940 -27336.2439 309.2888 -49219.3378 -27165.1056 309.3154 464.9999 478.0389 310609.4164 -3.7674 -4.4941 PRESSURE: 47569500 -114.075 -272.839 -185.074 -272.839 31.6927 -333.561 -185.074 -333.561 273.911 GPRESSURE: 47569500 -146.165 -295.681 -224.236 -172.598 116.731 -223.055 -175.021 -278.826 283.791 PRESSAVG: 47569500 -73.4458 -51.3941 -1.00412 -51.3941 131.367 -54.3652 -1.00412 -54.3652 14.1014 GPRESSAVG: 47569500 -73.8007 -50.3968 0.978891 -52.3643 130.523 -54.1547 -2.1308 -54.1231 13.2443 TIMING: 47569500 CPU: 43232.3, 0.00840798/step Wall: 43232.3, 0.00840798/step, 5.67656 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47569500 1852.3768 10321.6946 6840.9615 85.3194 -68005.1245 -479.1320 0.0000 0.0000 22085.5577 -27298.3465 312.1504 -49383.9043 -27118.5691 309.0496 63.8427 84.7858 310264.0995 24.0074 23.3223 LDB: ============= START OF LOAD BALANCING ============== 43234.3 LDB: ============== END OF LOAD BALANCING =============== 43234.3 LDB: =============== DONE WITH MIGRATION ================ 43234.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43234.6 LDB: Largest compute 140 load 0.043130 is 14.4% of average load 0.298729 LDB: Average compute 0.010243 is 3.4% of average load 0.298729 LDB: TIME 43234.6 LOAD: AVG 0.298729 MAX 0.323662 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43234.6 LOAD: AVG 0.298729 MAX 0.323662 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43234.6 LOAD: AVG 0.298729 MAX 0.315136 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43234.6 LDB: =============== DONE WITH MIGRATION ================ 43234.6 Info: useSync: 1 useProxySync: 0 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 -665.055 119.212 -62.8797 119.212 -75.8452 218.042 -62.8797 218.042 -289.346 GPRESSURE: 47570000 -770.497 140.656 -151.799 365.722 -117.981 166.807 -50.8161 260.389 -91.4185 PRESSAVG: 47570000 -56.8979 -2.57451 26.2334 -2.57451 39.5023 -45.0083 26.2334 -45.0083 2.45586 GPRESSAVG: 47570000 -57.0725 -2.53462 26.5569 -4.2375 39.4767 -45.1966 27.9493 -47.3393 2.28687 TIMING: 47570000 CPU: 43236.5, 0.00844806/step Wall: 43236.5, 0.00844806/step, 5.70244 hours remaining, 3875.500000 MB of memory 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 1879.8853 10502.0205 6851.9376 90.6474 -67692.3864 -754.5836 0.0000 0.0000 21810.8236 -27311.6556 308.2674 -49122.4792 -27150.6133 309.5428 -343.4157 -326.6324 311921.1263 -4.9799 -5.1030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47570000 PRESSURE: 47570500 47.5394 289.54 -394.793 289.54 341.543 70.3126 -394.793 70.3126 203.791 GPRESSURE: 47570500 175.236 51.5915 -241.188 117.864 414.942 151.596 -198.083 69.9594 65.5817 PRESSAVG: 47570500 -37.0696 70.1881 -3.79448 70.1881 50.396 -37.6134 -3.79448 -37.6134 1.69193 GPRESSAVG: 47570500 -36.0782 70.7542 -4.27051 68.4762 50.6795 -37.1822 -4.68508 -36.5126 0.833979 TIMING: 47570500 CPU: 43240.7, 0.00837975/step Wall: 43240.7, 0.00837975/step, 5.65517 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47570500 1842.7895 10536.4674 6870.5005 104.6914 -67776.9468 -578.2351 0.0000 0.0000 21754.1691 -27246.5641 307.4666 -49000.7332 -27084.2943 310.8526 197.6243 218.5866 310890.9940 5.0061 5.1451 PRESSURE: 47571000 52.4988 204.009 -50.1441 204.009 338.213 -300.665 -50.1441 -300.665 -230.92 GPRESSURE: 47571000 6.75708 245.65 -27.2813 307.295 243.121 -78.2598 -47.1657 -182.97 -90.0342 PRESSAVG: 47571000 -24.868 67.9738 19.8661 67.9738 69.9036 -0.521979 19.8661 -0.521979 -14.7843 GPRESSAVG: 47571000 -26.4833 67.3199 20.7215 67.7682 69.7567 -1.75914 18.5224 -0.966557 -13.5572 TIMING: 47571000 CPU: 43244.9, 0.00836267/step Wall: 43244.9, 0.00836267/step, 5.64248 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47571000 1868.4574 10378.9536 6850.8566 89.1307 -67605.2793 -757.3326 0.0000 0.0000 21887.9962 -27287.2174 309.3581 -49175.2136 -27111.9643 309.6295 53.2638 53.2813 311609.7831 10.0838 9.9054 LDB: ============= START OF LOAD BALANCING ============== 43247.7 LDB: ============== END OF LOAD BALANCING =============== 43247.7 LDB: =============== DONE WITH MIGRATION ================ 43247.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43248 LDB: Largest compute 1480 load 0.045401 is 15.1% of average load 0.300065 LDB: Average compute 0.010236 is 3.4% of average load 0.300065 LDB: TIME 43248 LOAD: AVG 0.300065 MAX 0.320607 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43248 LOAD: AVG 0.300065 MAX 0.320607 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43248 LOAD: AVG 0.300065 MAX 0.31602 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43248 LDB: =============== DONE WITH MIGRATION ================ 43248.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47571500 -389.872 -192.385 -67.4408 -192.385 -304.31 -24.6535 -67.4408 -24.6535 231.008 GPRESSURE: 47571500 -124.004 -229.469 136.567 -229.687 -336.517 103.858 110.459 -204.926 34.8113 PRESSAVG: 47571500 53.8952 -1.89013 -13.3939 -1.89013 20.1738 -47.0322 -13.3939 -47.0322 21.4445 GPRESSAVG: 47571500 53.8611 -1.56928 -11.1986 -3.22762 21.4159 -47.0416 -12.09 -47.2355 20.1747 TIMING: 47571500 CPU: 43249.1, 0.00846722/step Wall: 43249.1, 0.00846722/step, 5.71184 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47571500 1857.4482 10287.4862 6841.3971 82.6424 -67731.9400 -768.3745 0.0000 0.0000 22129.9689 -27301.3718 312.7781 -49431.3407 -27117.2833 310.1831 -154.3912 -141.9033 309357.9202 31.8379 31.8173 PRESSURE: 47572000 330.173 -306.303 -353.259 -306.303 -126.7 -422.495 -353.259 -422.495 529.129 GPRESSURE: 47572000 293.381 -476.741 -285.913 -147.113 81.5381 -371.167 -284.38 -376.004 429.702 PRESSAVG: 47572000 -14.2648 -65.3953 -12.4577 -65.3953 29.3104 -58.9909 -12.4577 -58.9909 35.9025 GPRESSAVG: 47572000 -15.1691 -66.005 -12.9874 -65.493 28.9125 -58.7314 -12.501 -58.8597 36.5682 TIMING: 47572000 CPU: 43253.4, 0.00846689/step Wall: 43253.4, 0.0084669/step, 5.71045 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47572000 1818.9131 10394.0971 6834.1139 90.3432 -67982.6882 -473.1623 0.0000 0.0000 21856.4726 -27461.9106 308.9126 -49318.3832 -27289.9760 309.5709 244.2006 268.2071 311062.0820 16.9827 16.7705 PRESSURE: 47572500 253.781 507.622 77.4022 507.622 -27.5229 -294.857 77.4022 -294.857 -241.068 GPRESSURE: 47572500 214.331 500.416 143.105 624.421 75.505 -313.136 54.5345 -260.505 -229.977 PRESSAVG: 47572500 -4.74054 52.4372 32.3019 52.4372 34.2014 -80.6867 32.3019 -80.6867 -7.93754 GPRESSAVG: 47572500 -2.13942 54.0932 33.1631 51.9153 34.4427 -80.4693 31.5766 -81.821 -7.85461 TIMING: 47572500 CPU: 43257.6, 0.0083939/step Wall: 43257.6, 0.0083939/step, 5.66005 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47572500 1842.4183 10387.4107 6817.1553 70.6088 -68055.8285 -630.5035 0.0000 0.0000 21976.7939 -27591.9451 310.6131 -49568.7390 -27419.4719 309.3493 -4.9365 19.9530 310497.9196 7.1745 8.1495 LDB: ============= START OF LOAD BALANCING ============== 43261.2 LDB: ============== END OF LOAD BALANCING =============== 43261.2 LDB: =============== DONE WITH MIGRATION ================ 43261.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43261.6 LDB: Largest compute 2970 load 0.045370 is 15.1% of average load 0.301010 LDB: Average compute 0.010271 is 3.4% of average load 0.301010 LDB: TIME 43261.6 LOAD: AVG 0.30101 MAX 0.332611 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43261.6 LOAD: AVG 0.30101 MAX 0.332611 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43261.6 LOAD: AVG 0.30101 MAX 0.31754 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43261.6 LDB: =============== DONE WITH MIGRATION ================ 43261.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47573000 329.429 -121.613 233.204 -121.613 167.876 213.404 233.204 213.404 -397.759 GPRESSURE: 47573000 208.895 -97.4337 42.6498 -71.5698 296.765 249.874 116.676 141.66 -363.257 PRESSAVG: 47573000 19.407 -16.8538 -69.6015 -16.8538 14.0497 -66.2187 -69.6015 -66.2187 16.3442 GPRESSAVG: 47573000 20.4006 -15.5558 -68.1779 -18.3657 14.656 -65.3871 -69.0555 -67.2878 16.4216 TIMING: 47573000 CPU: 43261.8, 0.00845867/step Wall: 43261.8, 0.00845867/step, 5.70255 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47573000 1876.8419 10481.3653 6767.0574 85.3715 -67840.7000 -600.5368 0.0000 0.0000 21922.6049 -27307.9959 309.8473 -49230.6008 -27131.2743 309.3307 33.1818 47.4676 310637.6085 16.6003 17.1594 PRESSURE: 47573500 25.2381 -73.8782 578.47 -73.8782 -779.044 -382.436 578.47 -382.436 -694.221 GPRESSURE: 47573500 29.9338 -116.234 504.245 55.4122 -707.172 -285.144 437.608 -386.963 -733.58 PRESSAVG: 47573500 -44.4708 -10.1843 31.1405 -10.1843 12.6927 -76.9234 31.1405 -76.9234 6.71461 GPRESSAVG: 47573500 -44.3569 -12.0832 30.3637 -6.86046 11.8785 -76.0474 31.0023 -75.0648 8.31384 TIMING: 47573500 CPU: 43266, 0.00849529/step Wall: 43266, 0.00849529/step, 5.72606 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47573500 1897.4850 10345.5969 6829.0817 87.4007 -67683.4431 -700.6181 0.0000 0.0000 21851.1239 -27373.3729 308.8370 -49224.4969 -27198.7831 309.2353 -482.6757 -470.2728 309998.9415 -8.3545 -8.0548 PRESSURE: 47574000 -457.155 51.2282 -221.305 51.2282 555.133 -4.5532 -221.305 -4.5532 -12.3441 GPRESSURE: 47574000 -252.967 -175.954 -142.39 108.278 457.351 -64.6702 -79.0434 175.227 -101.396 PRESSAVG: 47574000 47.5784 0.967549 19.5391 0.967549 10.5091 -5.2784 19.5391 -5.2784 -1.7834 GPRESSAVG: 47574000 45.2805 0.804713 20.0838 3.29914 11.7114 -5.32148 19.6363 -2.67954 -2.99715 TIMING: 47574000 CPU: 43270.2, 0.00841987/step Wall: 43270.2, 0.00841987/step, 5.67405 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47574000 1912.6660 10365.3702 6832.0826 86.4165 -67665.6985 -695.0358 0.0000 0.0000 21810.5448 -27353.6543 308.2634 -49164.1991 -27182.4737 309.7181 28.5446 34.3294 310169.4616 18.7680 17.9982 LDB: ============= START OF LOAD BALANCING ============== 43274.8 LDB: ============== END OF LOAD BALANCING =============== 43274.8 LDB: =============== DONE WITH MIGRATION ================ 43274.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43275.1 LDB: Largest compute 2970 load 0.045912 is 15.3% of average load 0.299711 LDB: Average compute 0.010264 is 3.4% of average load 0.299711 LDB: TIME 43275.1 LOAD: AVG 0.299711 MAX 0.32077 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43275.1 LOAD: AVG 0.299711 MAX 0.32077 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43275.1 LOAD: AVG 0.299711 MAX 0.316193 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43275.1 LDB: =============== DONE WITH MIGRATION ================ 43275.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47574500 -266.056 -364.864 307.959 -364.864 -38.7825 -20.5937 307.959 -20.5937 -696.778 GPRESSURE: 47574500 -293.361 -222.028 438.192 -189.667 -113.115 -26.5454 95.5956 61.2822 -531.738 PRESSAVG: 47574500 -56.6836 3.08832 34.4047 3.08832 11.4799 -1.79463 34.4047 -1.79463 -21.241 GPRESSAVG: 47574500 -56.8311 0.940387 32.3944 3.75732 12.2827 -0.230635 34.6917 -3.44165 -20.1238 TIMING: 47574500 CPU: 43274.5, 0.00845385/step Wall: 43274.5, 0.00845385/step, 5.69578 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47574500 1882.9352 10424.2782 6824.9588 78.9672 -67958.1027 -435.9015 0.0000 0.0000 21862.9834 -27319.8814 309.0046 -49182.8649 -27150.7133 309.6381 -333.8721 -312.7377 311628.4978 -22.1482 -21.5574 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 648.288 -206.791 202.187 -206.791 -85.4869 -275.369 202.187 -275.369 -136.701 GPRESSURE: 47575000 600.375 -277.387 253.519 13.4323 -62.6606 -246.507 184.249 -199.56 -80.2899 PRESSAVG: 47575000 -31.2907 -3.47742 35.137 -3.47742 31.01 -32.0116 35.137 -32.0116 29.0341 GPRESSAVG: 47575000 -30.2129 -0.743967 35.1461 -5.83812 31.4798 -32.2022 36.2861 -30.3318 27.9462 TIMING: 47575000 CPU: 43278.7, 0.00841613/step Wall: 43278.7, 0.00841613/step, 5.6692 hours remaining, 3875.500000 MB of memory 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 1844.1739 10297.2589 6764.5550 75.8048 -67895.1844 -523.7164 0.0000 0.0000 21926.2269 -27510.8813 309.8984 -49437.1082 -27339.4195 308.8043 142.0334 152.4747 311059.0317 9.5845 9.7377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47575000 PRESSURE: 47575500 378.767 -73.4851 -269.196 -73.4851 338.854 -82.519 -269.196 -82.519 700.811 GPRESSURE: 47575500 630.122 -73.9247 -172.403 -132.596 240.365 -150.803 -410.581 -140.855 568.196 PRESSAVG: 47575500 25.5046 92.454 -32.9743 92.454 -45.6883 -31.0963 -32.9743 -31.0963 -5.45737 GPRESSAVG: 47575500 25.4482 93.0201 -33.4201 91.208 -45.4962 -29.6558 -32.5996 -32.7281 -7.06482 TIMING: 47575500 CPU: 43282.9, 0.00840354/step Wall: 43282.9, 0.00840354/step, 5.65955 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47575500 1932.9001 10529.1095 6798.9119 77.7980 -67793.8273 -441.3450 0.0000 0.0000 21853.5626 -27042.8902 308.8714 -48896.4528 -26887.5202 309.2908 472.8107 479.5612 311111.0801 -8.5470 -9.0376 LDB: ============= START OF LOAD BALANCING ============== 43288.2 LDB: ============== END OF LOAD BALANCING =============== 43288.2 LDB: =============== DONE WITH MIGRATION ================ 43288.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43288.5 LDB: Largest compute 1260 load 0.046193 is 15.3% of average load 0.301013 LDB: Average compute 0.010260 is 3.4% of average load 0.301013 LDB: TIME 43288.5 LOAD: AVG 0.301013 MAX 0.323231 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43288.5 LOAD: AVG 0.301013 MAX 0.323231 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43288.5 LOAD: AVG 0.301013 MAX 0.317436 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43288.6 LDB: =============== DONE WITH MIGRATION ================ 43288.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47576000 173.855 -118.757 431.38 -118.757 -251.873 -69.5751 431.38 -69.5751 -64.1555 GPRESSURE: 47576000 284.361 -206.728 370.145 -112.54 -213.578 -147.604 385.633 -47.7326 -197.306 PRESSAVG: 47576000 30.9106 20.731 37.5551 20.731 14.6382 9.14744 37.5551 9.14744 -17.451 GPRESSAVG: 47576000 33.6269 19.514 36.9427 22.5254 14.2152 5.97237 37.0817 11.4516 -17.2888 TIMING: 47576000 CPU: 43287.1, 0.00840897/step Wall: 43287.1, 0.00840897/step, 5.66204 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47576000 1907.6859 10336.4608 6806.1804 73.6801 -67611.0910 -734.0758 0.0000 0.0000 22143.1896 -27077.9700 312.9649 -49221.1596 -26899.4186 311.0121 -47.3910 -42.1741 310473.0316 9.3659 10.1845 PRESSURE: 47576500 -481.936 -226.44 -544.862 -226.44 -29.858 200.734 -544.862 200.734 -349.895 GPRESSURE: 47576500 -272.868 -275.914 -246.68 -133.239 -34.3764 145.977 -520.323 237.713 -411.507 PRESSAVG: 47576500 -80.1388 -18.1768 3.38324 -18.1768 61.5231 107.383 3.38324 107.383 13.6301 GPRESSAVG: 47576500 -79.8453 -19.3164 4.88539 -20.3308 60.7009 107.133 4.67568 107.084 13.1428 TIMING: 47576500 CPU: 43291.3, 0.0084393/step Wall: 43291.3, 0.0084393/step, 5.68129 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47576500 1902.1718 10347.3047 6870.7599 86.0738 -67683.5121 -742.9035 0.0000 0.0000 22157.6424 -27062.4630 313.1692 -49220.1054 -26887.1995 311.3097 -287.2299 -239.5836 311843.4082 -1.6618 -2.0006 PRESSURE: 47577000 -728.62 75.427 172.052 75.427 -323.131 355.795 172.052 355.795 -1017.76 GPRESSURE: 47577000 -640.064 155.15 263.279 -110.188 -316.165 344.491 101.604 365.365 -1022.67 PRESSAVG: 47577000 -3.27427 64.475 -39.4975 64.475 -23.1651 41.2907 -39.4975 41.2907 12.4726 GPRESSAVG: 47577000 -2.90293 65.8061 -40.8535 65.2439 -24.1893 40.5299 -41.9667 41.7206 12.8171 TIMING: 47577000 CPU: 43295.5, 0.00845921/step Wall: 43295.5, 0.00845921/step, 5.69352 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47577000 1895.0423 10464.8408 6859.7243 87.4743 -67854.8669 -592.1904 0.0000 0.0000 21920.8792 -27219.0965 309.8229 -49139.9756 -27042.4776 311.0496 -689.8380 -659.6323 311967.0368 -4.6556 -4.7584 PRESSURE: 47577500 -601.157 -107.155 94.6042 -107.155 -347.242 79.084 94.6042 79.084 -567.451 GPRESSURE: 47577500 -505.619 -150.299 243.674 -123.954 -322.421 161.14 211.449 -25.2893 -647.707 PRESSAVG: 47577500 -47.4534 70.3252 -7.26577 70.3252 84.3707 39.691 -7.26577 39.691 19.0872 GPRESSAVG: 47577500 -46.7932 68.9797 -7.59283 70.1512 84.2727 37.7356 -5.48399 39.0208 18.8142 TIMING: 47577500 CPU: 43299.8, 0.0084321/step Wall: 43299.8, 0.0084321/step, 5.6741 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47577500 1924.3550 10377.9988 6839.1439 79.0234 -67740.8563 -729.4216 0.0000 0.0000 21907.6283 -27342.1285 309.6356 -49249.7568 -27171.7550 310.0858 -505.2834 -491.9160 311098.8972 18.6682 18.7645 LDB: ============= START OF LOAD BALANCING ============== 43301.7 LDB: ============== END OF LOAD BALANCING =============== 43301.7 LDB: =============== DONE WITH MIGRATION ================ 43301.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43302.1 LDB: Largest compute 490 load 0.043002 is 14.4% of average load 0.299539 LDB: Average compute 0.010234 is 3.4% of average load 0.299539 LDB: TIME 43302.1 LOAD: AVG 0.299539 MAX 0.320554 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43302.1 LOAD: AVG 0.299539 MAX 0.320554 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43302.1 LOAD: AVG 0.299539 MAX 0.315902 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43302.1 LDB: =============== DONE WITH MIGRATION ================ 43302.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47578000 -321.79 -248.631 181.911 -248.631 -162.77 -160.078 181.911 -160.078 -79.1978 GPRESSURE: 47578000 -199.454 -311.75 169.584 -234.643 -150.894 -62.5898 20.4714 -155.537 -246.611 PRESSAVG: 47578000 3.28066 8.48412 -9.62955 8.48412 -10.8014 8.54181 -9.62955 8.54181 25.9979 GPRESSAVG: 47578000 3.46593 10.7279 -8.65504 6.92158 -9.12919 8.00764 -11.3304 8.2134 25.2413 TIMING: 47578000 CPU: 43304, 0.00842471/step Wall: 43304, 0.00842471/step, 5.66796 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47578000 1865.3568 10272.1458 6866.1560 76.5368 -67846.3213 -473.7240 0.0000 0.0000 21936.4479 -27303.4021 310.0429 -49239.8500 -27120.6369 310.0593 -187.9193 -198.9863 311319.5880 6.1590 6.5260 PRESSURE: 47578500 605.323 -86.0819 165.33 -86.0819 -87.3033 -298.747 165.33 -298.747 335.13 GPRESSURE: 47578500 648.452 -135.743 220.493 -176.182 -109.763 -331.659 181.881 -247.019 314.43 PRESSAVG: 47578500 41.0205 -5.03262 -54.2063 -5.03262 -3.75481 75.6992 -54.2063 75.6992 -18.9741 GPRESSAVG: 47578500 41.0735 -5.12601 -54.1769 -5.5797 -3.18047 77.2748 -53.415 76.0441 -18.8858 TIMING: 47578500 CPU: 43308.2, 0.00844631/step Wall: 43308.2, 0.00844631/step, 5.68132 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47578500 1882.0156 10406.0996 6836.6325 74.7490 -67806.2784 -591.5648 0.0000 0.0000 21934.2145 -27264.1320 310.0113 -49198.3465 -27087.7758 309.7040 284.3830 284.3732 310153.0147 6.0972 6.3358 PRESSURE: 47579000 -359.507 251.04 142.949 251.04 -330.219 107.203 142.949 107.203 6.28316 GPRESSURE: 47579000 -403.753 146.602 219.55 296.127 -159.74 79.3281 24.1326 -104.847 -109.137 PRESSAVG: 47579000 -47.9135 -16.2902 14.6804 -16.2902 15.8921 7.53647 14.6804 7.53647 25.2535 GPRESSAVG: 47579000 -46.8128 -18.0892 15.099 -11.5479 14.967 8.18427 13.9793 6.46964 24.4815 TIMING: 47579000 CPU: 43312.4, 0.00850174/step Wall: 43312.4, 0.00850174/step, 5.71742 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47579000 1839.8819 10317.2383 6815.0236 86.7666 -67895.7787 -557.5797 0.0000 0.0000 22098.2683 -27296.1798 312.3300 -49394.4481 -27116.1207 310.1226 -227.8145 -224.2100 310132.7982 -2.2560 -2.4548 LDB: ============= START OF LOAD BALANCING ============== 43315.3 LDB: ============== END OF LOAD BALANCING =============== 43315.3 LDB: =============== DONE WITH MIGRATION ================ 43315.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43315.6 LDB: Largest compute 1282 load 0.043407 is 14.5% of average load 0.299292 LDB: Average compute 0.010228 is 3.4% of average load 0.299292 LDB: TIME 43315.6 LOAD: AVG 0.299292 MAX 0.32709 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43315.6 LOAD: AVG 0.299292 MAX 0.32709 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43315.6 LOAD: AVG 0.299292 MAX 0.315312 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43315.6 LDB: =============== DONE WITH MIGRATION ================ 43315.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47579500 184.7 -104.867 -206.079 -104.867 58.8291 42.402 -206.079 42.402 -121.135 GPRESSURE: 47579500 131.56 4.91795 -53.0478 -192.952 128.69 120.399 -278.029 -88.8229 -68.5749 PRESSAVG: 47579500 5.39946 9.04613 -52.54 9.04613 -8.00486 -72.0598 -52.54 -72.0598 12.7978 GPRESSAVG: 47579500 6.28247 9.44682 -53.3978 8.69207 -8.06695 -71.8054 -52.5087 -73.2917 14.3108 TIMING: 47579500 CPU: 43316.7, 0.00846702/step Wall: 43316.7, 0.00846703/step, 5.6929 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47579500 1881.5814 10304.0205 6881.8540 88.7025 -67662.5897 -635.9236 0.0000 0.0000 22047.4242 -27094.9307 311.6114 -49142.3548 -26926.1552 309.8139 40.7980 63.8917 311181.8731 3.3975 4.1754 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 -272.734 -145.985 -299.34 -145.985 19.0525 -60.3846 -299.34 -60.3846 153.831 GPRESSURE: 47580000 -229.033 34.7688 -224.415 -1.38231 106.702 -126.699 -150.323 -212.753 31.4247 PRESSAVG: 47580000 12.2271 33.7177 -71.3993 33.7177 57.5431 5.84606 -71.3993 5.84606 -0.301316 GPRESSAVG: 47580000 13.5384 34.3061 -69.5709 30.638 58.1221 4.18745 -72.4858 6.72269 -0.829038 TIMING: 47580000 CPU: 43320.9, 0.00851004/step Wall: 43320.9, 0.00851004/step, 5.72064 hours remaining, 3875.500000 MB of memory 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 1922.2228 10526.8773 6832.3461 90.7310 -67616.9876 -838.5111 0.0000 0.0000 22048.1805 -27035.1409 311.6221 -49083.3214 -26869.0013 310.8095 -33.2836 -30.3020 311404.2400 23.1563 23.6105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47580000 PRESSURE: 47580500 83.2909 146.685 -174.201 146.685 189.853 -371.085 -174.201 -371.085 -148.418 GPRESSURE: 47580500 131.824 169.235 -49.6496 42.2827 282.629 -265.629 -149.079 -138.929 -154.799 PRESSAVG: 47580500 -63.7853 -36.5733 -53.948 -36.5733 74.167 -10.9473 -53.948 -10.9473 -19.2994 GPRESSAVG: 47580500 -64.4356 -38.0168 -55.6803 -34.5283 74.1042 -10.5717 -53.8743 -11.6458 -20.7943 TIMING: 47580500 CPU: 43325.2, 0.00848843/step Wall: 43325.2, 0.00848843/step, 5.70493 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47580500 1830.6880 10502.0400 6854.5667 86.8920 -67653.2376 -637.7510 0.0000 0.0000 21857.7979 -27159.0040 308.9313 -49016.8019 -26981.7513 310.4173 41.5754 86.5511 311173.1336 -2.9726 -3.7086 LDB: ============= START OF LOAD BALANCING ============== 43328.8 LDB: ============== END OF LOAD BALANCING =============== 43328.8 LDB: =============== DONE WITH MIGRATION ================ 43328.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43329.2 LDB: Largest compute 1260 load 0.045564 is 15.2% of average load 0.300126 LDB: Average compute 0.010220 is 3.4% of average load 0.300126 LDB: TIME 43329.2 LOAD: AVG 0.300126 MAX 0.335668 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43329.2 LOAD: AVG 0.300126 MAX 0.335668 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43329.2 LOAD: AVG 0.300126 MAX 0.31662 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43329.2 LDB: =============== DONE WITH MIGRATION ================ 43329.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47581000 297.319 -15.1758 -118.065 -15.1758 1109.46 199.133 -118.065 199.133 288.018 GPRESSURE: 47581000 386.337 -50.9639 -243.822 -38.4636 1057.88 306.565 -98.2694 148.198 363.266 PRESSAVG: 47581000 -15.1174 14.8802 -10.8862 14.8802 -50.2684 -18.6138 -10.8862 -18.6138 -6.33066 GPRESSAVG: 47581000 -14.8904 14.1362 -11.0552 16.0311 -51.1262 -19.1352 -12.2945 -17.9632 -5.57031 TIMING: 47581000 CPU: 43329.4, 0.00851482/step Wall: 43329.4, 0.00851482/step, 5.72149 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47581000 1865.7683 10237.1370 6817.4861 92.9804 -67934.4847 -450.2934 0.0000 0.0000 21969.1893 -27402.2171 310.5057 -49371.4064 -27225.7673 309.4985 564.9334 602.4940 311072.5233 -23.9055 -23.8623 PRESSURE: 47581500 -201.422 132.453 416.246 132.453 -57.7723 261.28 416.246 261.28 -367.594 GPRESSURE: 47581500 -144.734 146.085 452.6 140.586 -173.533 313.632 454.154 122.637 -350.667 PRESSAVG: 47581500 60.9266 -14.7579 20.2884 -14.7579 -54.5972 20.7849 20.2884 20.7849 30.8888 GPRESSAVG: 47581500 60.5491 -14.5466 20.7615 -12.8796 -55.1269 18.7846 22.1263 19.8054 31.9463 TIMING: 47581500 CPU: 43333.6, 0.00837533/step Wall: 43333.6, 0.00837533/step, 5.62659 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47581500 1863.4274 10481.7158 6813.8276 85.0531 -67742.4735 -828.9273 0.0000 0.0000 22085.8638 -27241.5132 312.1547 -49327.3770 -27075.4896 310.2731 -208.9293 -222.9782 310472.5614 12.4061 12.4561 PRESSURE: 47582000 675.633 24.3603 80.2326 24.3603 51.8289 181.169 80.2326 181.169 438.26 GPRESSURE: 47582000 624.75 -27.0998 124.299 -117.336 -83.1609 92.4287 89.3267 99.2687 613.445 PRESSAVG: 47582000 50.8134 -62.4741 18.308 -62.4741 -6.56422 7.57329 18.308 7.57329 7.18302 GPRESSAVG: 47582000 52.5962 -60.8918 15.5762 -64.5541 -8.10685 8.58642 17.4713 9.10385 8.30917 TIMING: 47582000 CPU: 43337.8, 0.00838707/step Wall: 43337.8, 0.00838708/step, 5.63332 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47582000 1902.0039 10401.5694 6855.9125 70.3836 -67854.2342 -518.8787 0.0000 0.0000 21815.6195 -27327.6239 308.3352 -49143.2433 -27158.2733 309.6855 388.5737 385.0111 311385.4122 17.1441 17.5995 LDB: ============= START OF LOAD BALANCING ============== 43342.3 LDB: ============== END OF LOAD BALANCING =============== 43342.3 LDB: =============== DONE WITH MIGRATION ================ 43342.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43342.6 LDB: Largest compute 468 load 0.041978 is 14.0% of average load 0.299745 LDB: Average compute 0.010233 is 3.4% of average load 0.299745 LDB: TIME 43342.6 LOAD: AVG 0.299745 MAX 0.329413 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43342.6 LOAD: AVG 0.299745 MAX 0.329413 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43342.6 LOAD: AVG 0.299745 MAX 0.316155 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43342.6 LDB: =============== DONE WITH MIGRATION ================ 43342.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47582500 200.27 37.5728 117.394 37.5728 313.623 -465.505 117.394 -465.505 462.951 GPRESSURE: 47582500 201.776 82.7489 181.904 55.726 334.486 -285.075 79.7273 -565.717 444.214 PRESSAVG: 47582500 -5.9431 43.3827 64.6534 43.3827 -4.89732 -9.39554 64.6534 -9.39554 20.3115 GPRESSAVG: 47582500 -4.16236 45.1318 65.6481 41.2502 -5.36709 -8.74039 64.7658 -9.4804 18.4007 TIMING: 47582500 CPU: 43342, 0.00843903/step Wall: 43342, 0.00843903/step, 5.66704 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47582500 1875.6372 10380.1324 6798.4930 82.4566 -67892.7411 -462.6898 0.0000 0.0000 21956.8920 -27261.8197 310.3319 -49218.7117 -27092.9920 310.2105 325.6144 326.8256 310868.3819 3.1570 2.9571 PRESSURE: 47583000 -565.733 -110.102 -338.327 -110.102 -103.11 69.7701 -338.327 69.7701 -473.888 GPRESSURE: 47583000 -570.395 121.975 -160.868 -282.55 -12.4935 48.4186 -215.386 38.4955 -452.268 PRESSAVG: 47583000 -19.7438 -44.7018 8.65964 -44.7018 -8.39852 9.66744 8.65964 9.66744 -12.1517 GPRESSAVG: 47583000 -19.093 -46.3914 7.03423 -42.597 -8.50809 9.52178 9.93258 9.30004 -11.8239 TIMING: 47583000 CPU: 43346.2, 0.00840127/step Wall: 43346.2, 0.00840127/step, 5.64052 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47583000 1876.2172 10394.1344 6851.6822 90.2386 -67780.2940 -643.7947 0.0000 0.0000 22156.2198 -27055.5965 313.1491 -49211.8163 -26877.9358 311.5257 -380.9103 -345.0521 311755.7778 -13.4313 -13.1417 PRESSURE: 47583500 298.688 -1.50123 -20.4427 -1.50123 378.596 245.414 -20.4427 245.414 184.086 GPRESSURE: 47583500 371.786 39.1026 -27.4254 -22.9875 265.785 182.275 -161.098 186.964 292.747 PRESSAVG: 47583500 12.9504 -9.18724 55.9902 -9.18724 -29.9889 -64.1652 55.9902 -64.1652 -11.7115 GPRESSAVG: 47583500 12.5484 -10.0857 55.0091 -7.83753 -30.2226 -64.2506 55.2204 -65.0984 -10.9339 TIMING: 47583500 CPU: 43350.4, 0.00838998/step Wall: 43350.4, 0.00838998/step, 5.63177 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47583500 1872.6111 10408.2247 6814.2581 80.4070 -67790.7143 -466.7794 0.0000 0.0000 22068.7313 -27013.2616 311.9126 -49081.9928 -26837.8369 311.5896 287.1231 310.1059 310880.9842 -9.5833 -9.5360 LDB: ============= START OF LOAD BALANCING ============== 43355.8 LDB: ============== END OF LOAD BALANCING =============== 43355.8 LDB: =============== DONE WITH MIGRATION ================ 43355.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43356.1 LDB: Largest compute 1282 load 0.042702 is 14.3% of average load 0.298913 LDB: Average compute 0.010220 is 3.4% of average load 0.298913 LDB: TIME 43356.1 LOAD: AVG 0.298913 MAX 0.317965 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43356.1 LOAD: AVG 0.298913 MAX 0.317965 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43356.1 LOAD: AVG 0.298913 MAX 0.314967 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43356.1 LDB: =============== DONE WITH MIGRATION ================ 43356.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47584000 141.315 398.834 204.219 398.834 -434.122 -42.0068 204.219 -42.0068 -219.021 GPRESSURE: 47584000 218.948 135.687 160.969 325.745 -375.035 -176.77 8.20373 -62.6138 -260.653 PRESSAVG: 47584000 13.4675 23.5479 80.0443 23.5479 -4.11069 2.79738 80.0443 2.79738 -9.6203 GPRESSAVG: 47584000 16.7569 22.0328 81.818 21.8622 -3.14359 1.62044 79.2313 2.34521 -9.25853 TIMING: 47584000 CPU: 43354.6, 0.00843709/step Wall: 43354.6, 0.00843709/step, 5.66222 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47584000 1897.4280 10256.5028 6845.2893 88.9978 -67611.1915 -549.0839 0.0000 0.0000 21945.7827 -27126.2748 310.1748 -49072.0575 -26954.1144 310.6351 -170.6091 -138.9133 311870.2136 -0.0878 1.4516 PRESSURE: 47584500 -108.1 -219.893 7.47273 -219.893 -85.0865 -329.039 7.47273 -329.039 146.379 GPRESSURE: 47584500 31.9009 -161.218 17.4703 -162.242 -51.3995 -281.601 22.2158 -488.999 35.4975 PRESSAVG: 47584500 16.6037 18.839 41.5342 18.839 -2.62074 -5.67009 41.5342 -5.67009 2.17027 GPRESSAVG: 47584500 15.9794 20.1293 43.1786 18.7562 -2.44554 -4.95215 42.8824 -7.80306 2.75786 TIMING: 47584500 CPU: 43358.9, 0.00846187/step Wall: 43358.9, 0.00846187/step, 5.67768 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47584500 1840.8422 10378.9261 6882.8105 89.7118 -67724.4479 -668.5080 0.0000 0.0000 22068.0219 -27132.6434 311.9025 -49200.6653 -26958.5467 310.3252 -15.6027 5.3330 311591.8022 5.3844 5.4306 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 -248.051 -208.694 -164.945 -208.694 266.811 300.44 -164.945 300.44 99.151 GPRESSURE: 47585000 -177.296 -98.6743 -98.3478 -324.238 372.695 275.176 146.022 289.415 38.0358 PRESSAVG: 47585000 29.1107 -54.2047 42.7916 -54.2047 -47.9202 -93.8458 42.7916 -93.8458 -7.03779 GPRESSAVG: 47585000 30.554 -53.8221 43.8099 -55.7491 -47.0365 -92.8872 42.775 -91.2957 -6.75224 TIMING: 47585000 CPU: 43363.1, 0.00852791/step Wall: 43363.1, 0.00852791/step, 5.72081 hours remaining, 3875.500000 MB of memory 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 1915.7337 10222.3950 6818.0965 91.2426 -67946.7090 -437.4974 0.0000 0.0000 21987.1162 -27349.6225 310.7590 -49336.7386 -27175.0915 310.5079 39.3039 77.8114 311696.0466 -8.6157 -7.7449 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47585000 PRESSURE: 47585500 -284.203 -233.441 105.046 -233.441 -184.344 480.992 105.046 480.992 -1639.04 GPRESSURE: 47585500 -245.08 -71.292 155.458 -181.704 -227.66 483.317 107.235 553.281 -1571.62 PRESSAVG: 47585500 -33.7718 -9.49599 45.9526 -9.49599 2.00041 -1.86894 45.9526 -1.86894 0.820866 GPRESSAVG: 47585500 -34.2089 -11.1717 47.8235 -11.5051 1.23072 -4.2161 46.6282 -3.02846 0.757906 TIMING: 47585500 CPU: 43367.4, 0.00852477/step Wall: 43367.4, 0.00852477/step, 5.71752 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47585500 1945.3180 10403.6189 6865.2847 81.8252 -67839.6422 -605.8381 0.0000 0.0000 21787.6174 -27361.8161 307.9394 -49149.4335 -27190.0490 308.9270 -702.5286 -681.4531 312439.2248 -10.3168 -10.7401 LDB: ============= START OF LOAD BALANCING ============== 43369.4 LDB: ============== END OF LOAD BALANCING =============== 43369.4 LDB: =============== DONE WITH MIGRATION ================ 43369.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43369.7 LDB: Largest compute 1480 load 0.044573 is 14.9% of average load 0.298918 LDB: Average compute 0.010183 is 3.4% of average load 0.298918 LDB: TIME 43369.7 LOAD: AVG 0.298918 MAX 0.327343 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43369.7 LOAD: AVG 0.298918 MAX 0.327343 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43369.7 LOAD: AVG 0.298918 MAX 0.314803 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43369.7 LDB: =============== DONE WITH MIGRATION ================ 43369.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47586000 520.782 -252.393 136.579 -252.393 563.066 50.0654 136.579 50.0654 240.787 GPRESSURE: 47586000 512.708 -102.773 97.563 -448.47 644.403 135.305 -113.02 -44.5774 280.622 PRESSAVG: 47586000 -46.7925 -20.3714 25.0416 -20.3714 18.5489 -24.6059 25.0416 -24.6059 2.36927 GPRESSAVG: 47586000 -44.5508 -21.833 25.0406 -20.5587 18.1478 -23.5507 24.5951 -25.2447 1.74289 TIMING: 47586000 CPU: 43371.6, 0.00843888/step Wall: 43371.6, 0.00843888/step, 5.65874 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47586000 1885.6991 10343.1132 6876.0062 89.3873 -68047.6878 -435.9235 0.0000 0.0000 21763.3461 -27526.0592 307.5963 -49289.4053 -27357.3106 308.7140 441.5448 479.2445 312559.0320 -8.6248 -8.2200 PRESSURE: 47586500 234.455 250.575 -56.1009 250.575 32.7424 79.6511 -56.1009 79.6511 314.933 GPRESSURE: 47586500 296.445 27.5856 -118.984 74.7889 -104.175 -174.928 -81.6679 139.189 429.107 PRESSAVG: 47586500 40.8896 11.2344 -53.373 11.2344 -26.688 -2.89751 -53.373 -2.89751 -21.8511 GPRESSAVG: 47586500 40.7553 13.0081 -53.5469 12.5445 -27.8223 -2.61722 -53.0141 -2.71803 -22.4389 TIMING: 47586500 CPU: 43375.8, 0.00837811/step Wall: 43375.8, 0.00837811/step, 5.61682 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47586500 1822.9051 10401.6073 6861.2712 82.9744 -67935.5532 -360.8104 0.0000 0.0000 21823.2402 -27304.3654 308.4429 -49127.6056 -27137.6760 309.7875 194.0434 207.1254 313391.4891 -2.5498 -3.1686 PRESSURE: 47587000 86.0169 25.7222 193.682 25.7222 6.78729 -41.6931 193.682 -41.6931 -93.4721 GPRESSURE: 47587000 94.6322 -19.3335 165.365 -79.6613 41.7862 42.6971 -3.06371 -50.3785 -66.724 PRESSAVG: 47587000 0.453828 -18.1379 10.6239 -18.1379 28.5179 -52.5781 10.6239 -52.5781 -54.1945 GPRESSAVG: 47587000 -0.483413 -17.5399 11.0017 -20.287 27.3227 -51.9318 10.1022 -51.0428 -54.8358 TIMING: 47587000 CPU: 43380, 0.00841943/step Wall: 43380, 0.00841943/step, 5.64336 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47587000 1880.6259 10261.5451 6841.7459 75.9100 -67227.5916 -751.4294 0.0000 0.0000 21841.6944 -27077.4996 308.7037 -48919.1940 -26900.8018 310.1743 -0.2226 23.2315 312571.8679 -8.4076 -9.3322 LDB: ============= START OF LOAD BALANCING ============== 43382.8 LDB: ============== END OF LOAD BALANCING =============== 43382.8 LDB: =============== DONE WITH MIGRATION ================ 43382.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43383.2 LDB: Largest compute 1480 load 0.045299 is 15.2% of average load 0.298417 LDB: Average compute 0.010163 is 3.4% of average load 0.298417 LDB: TIME 43383.2 LOAD: AVG 0.298417 MAX 0.326551 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43383.2 LOAD: AVG 0.298417 MAX 0.326551 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43383.2 LOAD: AVG 0.298417 MAX 0.314764 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43383.2 LDB: =============== DONE WITH MIGRATION ================ 43383.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47587500 185.924 119.689 116.631 119.689 -263.475 -130.436 116.631 -130.436 -691.895 GPRESSURE: 47587500 342.096 174.539 13.8593 -43.8586 -244.176 -125.214 159.436 -191.333 -751.303 PRESSAVG: 47587500 9.79139 -60.3614 -18.9288 -60.3614 -26.1023 -7.18306 -18.9288 -7.18306 0.474233 GPRESSAVG: 47587500 9.31587 -60.9199 -19.854 -59.4105 -26.424 -6.23202 -16.6225 -8.59059 -0.0833709 TIMING: 47587500 CPU: 43384.2, 0.00843785/step Wall: 43384.2, 0.00843784/step, 5.65453 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47587500 1923.1335 10244.8143 6806.3636 74.2784 -67877.9573 -618.4475 0.0000 0.0000 21996.0568 -27451.7582 310.8854 -49447.8149 -27282.0222 308.1488 -256.4821 -217.7942 311635.3825 -5.2789 -5.7305 PRESSURE: 47588000 -319.643 -433.373 -7.377 -433.373 84.0508 -709.1 -7.377 -709.1 -13.1321 GPRESSURE: 47588000 -269.341 -405.189 75.6654 -415.416 250.901 -659.026 -84.2429 -584.084 -93.8159 PRESSAVG: 47588000 -32.1601 -75.6449 28.5173 -75.6449 23.4481 -32.1398 28.5173 -32.1398 -3.77224 GPRESSAVG: 47588000 -32.0404 -76.1597 29.6971 -76.8579 23.7629 -32.5484 24.8343 -33.8753 -4.08802 TIMING: 47588000 CPU: 43388.4, 0.0084116/step Wall: 43388.4, 0.0084116/step, 5.63577 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47588000 1878.8490 10267.7158 6847.6005 80.3466 -67799.4356 -598.6565 0.0000 0.0000 21925.7498 -27397.8303 309.8917 -49323.5801 -27236.4952 308.8621 -82.9082 -37.4185 311587.9609 -4.1614 -4.1218 PRESSURE: 47588500 272.485 -291.33 94.2218 -291.33 -137.051 -59.9491 94.2218 -59.9491 -295.992 GPRESSURE: 47588500 342.575 -124.841 -27.1912 -280.656 -117.928 -64.9806 113.43 -114.805 -365.868 PRESSAVG: 47588500 -23.956 -10.9744 20.3085 -10.9744 31.5799 -53.8152 20.3085 -53.8152 -37.9848 GPRESSAVG: 47588500 -25.0497 -10.9497 23.1472 -11.8023 30.7277 -55.6924 20.5067 -53.0556 -35.8399 TIMING: 47588500 CPU: 43392.6, 0.00840414/step Wall: 43392.6, 0.00840414/step, 5.62961 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47588500 1860.7695 10322.1819 6812.3411 80.0051 -68029.7041 -524.4975 0.0000 0.0000 21713.3841 -27765.5198 306.8902 -49478.9039 -27593.6247 307.6375 -53.5194 -47.0733 311642.0383 -10.1203 -10.0540 LDB: ============= START OF LOAD BALANCING ============== 43396.3 LDB: ============== END OF LOAD BALANCING =============== 43396.3 LDB: =============== DONE WITH MIGRATION ================ 43396.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43396.7 LDB: Largest compute 1414 load 0.048166 is 16.1% of average load 0.299663 LDB: Average compute 0.010220 is 3.4% of average load 0.299663 LDB: TIME 43396.7 LOAD: AVG 0.299663 MAX 0.322482 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43396.7 LOAD: AVG 0.299663 MAX 0.322482 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43396.7 LOAD: AVG 0.299663 MAX 0.31553 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43396.7 LDB: =============== DONE WITH MIGRATION ================ 43396.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47589000 -221.938 176.79 61.3306 176.79 -480.395 -313.067 61.3306 -313.067 299.191 GPRESSURE: 47589000 -217.905 115.735 66.1147 137.922 -277.011 -253.566 88.9173 -471.724 166.711 PRESSAVG: 47589000 60.951 -66.9085 -20.6897 -66.9085 -52.7232 -48.4283 -20.6897 -48.4283 -4.48962 GPRESSAVG: 47589000 62.5815 -67.1028 -21.8228 -64.4331 -53.2362 -46.4467 -19.9673 -48.5088 -4.73381 TIMING: 47589000 CPU: 43396.9, 0.0084911/step Wall: 43396.9, 0.0084911/step, 5.68668 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47589000 1838.2257 10214.9798 6842.3674 89.5072 -68122.7182 -525.7131 0.0000 0.0000 21959.9055 -27703.4457 310.3745 -49663.3513 -27530.3556 307.9518 -134.3806 -109.4017 310865.0845 1.2461 1.5372 PRESSURE: 47589500 194.481 30.4049 25.6027 30.4049 -298.892 289.219 25.6027 289.219 538.397 GPRESSURE: 47589500 127.663 -142.377 -108.741 -61.6301 -230.712 441.871 101.766 544.886 649.847 PRESSAVG: 47589500 58.1873 -55.2857 18.6362 -55.2857 15.555 -46.2702 18.6362 -46.2702 3.938 GPRESSAVG: 47589500 58.6293 -56.2874 17.7489 -54.2726 17.1589 -46.153 18.7008 -48.6975 3.75139 TIMING: 47589500 CPU: 43401.1, 0.00849578/step Wall: 43401.1, 0.00849578/step, 5.68863 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47589500 1872.6964 10372.3046 6887.9877 79.2762 -68022.0968 -437.8979 0.0000 0.0000 21783.4862 -27464.2436 307.8810 -49247.7298 -27296.4761 309.6303 144.6617 182.2661 310845.2536 25.8935 26.5132 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 -481.769 298.242 17.5772 298.242 53.0649 125.298 17.5772 125.298 -908.876 GPRESSURE: 47590000 -457.415 53.678 93.4727 271.627 -73.5855 141.851 87.0833 14.5931 -802.555 PRESSAVG: 47590000 23.9858 -64.1305 2.67962 -64.1305 -30.156 31.8745 2.67962 31.8745 3.18196 GPRESSAVG: 47590000 22.7035 -65.2691 1.6313 -63.2908 -27.6399 30.4904 3.33316 33.3107 3.87964 TIMING: 47590000 CPU: 43405.4, 0.00846794/step Wall: 43405.4, 0.00846794/step, 5.66882 hours remaining, 3875.500000 MB of memory 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 1859.6222 10478.1145 6916.1811 89.9033 -67793.2833 -679.5679 0.0000 0.0000 21894.8943 -27234.1358 309.4556 -49129.0300 -27067.2776 309.9853 -445.8601 -444.5183 310423.0564 -0.9961 -0.3523 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47590000 LDB: ============= START OF LOAD BALANCING ============== 43409.9 LDB: ============== END OF LOAD BALANCING =============== 43409.9 LDB: =============== DONE WITH MIGRATION ================ 43409.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43410.2 LDB: Largest compute 1414 load 0.042341 is 14.1% of average load 0.300405 LDB: Average compute 0.010233 is 3.4% of average load 0.300405 LDB: TIME 43410.2 LOAD: AVG 0.300405 MAX 0.332376 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43410.2 LOAD: AVG 0.300405 MAX 0.332376 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43410.2 LOAD: AVG 0.300405 MAX 0.316927 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43410.2 LDB: =============== DONE WITH MIGRATION ================ 43410.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47590500 14.2718 -68.9547 -69.3254 -68.9547 -634.899 -162.946 -69.3254 -162.946 -392.37 GPRESSURE: 47590500 -17.0909 22.0337 -28.1738 -90.6626 -491.263 -193.174 17.6449 -202.72 -428.326 PRESSAVG: 47590500 5.62348 -73.2721 -37.4118 -73.2721 -19.6152 -15.069 -37.4118 -15.069 10.0896 GPRESSAVG: 47590500 4.92748 -73.1055 -35.3449 -74.4638 -17.1031 -15.2698 -37.791 -13.725 9.26897 TIMING: 47590500 CPU: 43409.6, 0.00845817/step Wall: 43409.6, 0.00845817/step, 5.6611 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47590500 1830.7413 10427.3034 6886.6840 83.8950 -67826.0321 -530.4820 0.0000 0.0000 21774.0371 -27353.8534 307.7474 -49127.8905 -27182.8327 310.0605 -337.6658 -312.2267 311614.1114 -1.3007 -0.9689 PRESSURE: 47591000 -158.01 264.747 202.676 264.747 -256.653 470.653 202.676 470.653 -186.68 GPRESSURE: 47591000 -189.79 289.485 388.811 209.713 -197.038 389.586 133.61 374.325 -114.285 PRESSAVG: 47591000 31.2445 -39.4422 71.9888 -39.4422 -23.9683 10.0421 71.9888 10.0421 17.2007 GPRESSAVG: 47591000 31.1118 -38.5964 71.709 -39.8554 -25.6199 11.8785 71.203 8.67195 19.7122 TIMING: 47591000 CPU: 43413.8, 0.00845082/step Wall: 43413.8, 0.00845082/step, 5.655 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47591000 1922.2047 10243.2114 6861.6739 78.6190 -67908.4829 -627.1097 0.0000 0.0000 22027.4909 -27402.3926 311.3297 -49429.8835 -27229.0771 309.8564 -200.4476 -167.0375 311104.0072 8.1590 8.4014 PRESSURE: 47591500 -77.0702 161.121 -32.5747 161.121 -336.161 -165.697 -32.5747 -165.697 614.654 GPRESSURE: 47591500 -183.405 38.6629 48.0215 156.985 -233.395 -161.653 -106.54 -3.93964 692.429 PRESSAVG: 47591500 20.84 -5.65773 47.4281 -5.65773 -66.2084 -42.206 47.4281 -42.206 4.32743 GPRESSAVG: 47591500 19.5212 -5.58692 47.5217 -5.48333 -66.5387 -41.7148 44.8057 -40.8396 4.92182 TIMING: 47591500 CPU: 43418.1, 0.00847901/step Wall: 43418.1, 0.00847901/step, 5.67269 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47591500 1853.4750 10356.8468 6893.7092 73.2299 -67932.8741 -646.8412 0.0000 0.0000 21994.8573 -27407.5971 310.8684 -49402.4545 -27239.9624 309.2812 67.1411 91.8761 310339.6348 -13.6803 -14.0319 LDB: ============= START OF LOAD BALANCING ============== 43423.4 LDB: ============== END OF LOAD BALANCING =============== 43423.4 LDB: =============== DONE WITH MIGRATION ================ 43423.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43423.8 LDB: Largest compute 145 load 0.047605 is 15.9% of average load 0.299509 LDB: Average compute 0.010240 is 3.4% of average load 0.299509 LDB: TIME 43423.8 LOAD: AVG 0.299509 MAX 0.326407 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43423.8 LOAD: AVG 0.299509 MAX 0.326407 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43423.8 LOAD: AVG 0.299509 MAX 0.315974 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43423.8 LDB: =============== DONE WITH MIGRATION ================ 43423.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47592000 -290.531 -104.562 363.637 -104.562 32.1214 654.665 363.637 654.665 -110.516 GPRESSURE: 47592000 -179.692 -299.314 218.222 16.1959 26.1825 410.984 68.9731 539.802 -168.004 PRESSAVG: 47592000 -9.96377 7.95521 47.3016 7.95521 4.30832 -25.5758 47.3016 -25.5758 10.4716 GPRESSAVG: 47592000 -9.6829 6.88786 46.016 9.86343 2.23058 -27.657 48.5715 -26.205 9.13887 TIMING: 47592000 CPU: 43422.3, 0.00853172/step Wall: 43422.3, 0.00853172/step, 5.70677 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47592000 1887.0722 10253.3271 6880.8596 77.4736 -67680.8946 -699.2971 0.0000 0.0000 22054.8924 -27226.5668 311.7170 -49281.4591 -27043.2293 310.2921 -122.9750 -107.1710 311647.9697 1.6054 0.5622 PRESSURE: 47592500 -16.6409 -425.476 -44.6735 -425.476 493.203 37.2933 -44.6735 37.2933 -385.805 GPRESSURE: 47592500 -18.1629 -505.872 -10.2834 -373.457 518.95 28.5422 -45.5098 -79.9895 -292.254 PRESSAVG: 47592500 -2.27114 28.5697 -0.118544 28.5697 27.211 47.2954 -0.118544 47.2954 1.38447 GPRESSAVG: 47592500 -0.822261 30.3069 -0.374493 28.1241 26.7582 44.6214 -0.343967 48.4935 1.02964 TIMING: 47592500 CPU: 43426.6, 0.00845772/step Wall: 43426.6, 0.00845772/step, 5.6561 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47592500 1871.9748 10349.6284 6944.7678 80.3818 -67894.7781 -499.1523 0.0000 0.0000 21901.2005 -27245.9771 309.5447 -49147.1776 -27081.7839 310.6981 30.2524 69.5108 311099.7204 8.7748 8.9885 PRESSURE: 47593000 -365.891 -267.274 199.435 -267.274 401.055 267.244 199.435 267.244 343.922 GPRESSURE: 47593000 -253.662 -150.372 75.5163 -131.3 295.165 185.984 88.4936 39.4473 359.286 PRESSAVG: 47593000 -34.1956 12.3179 47.3593 12.3179 30.6474 -81.5924 47.3593 -81.5924 -13.5209 GPRESSAVG: 47593000 -34.9441 14.3165 43.7011 11.9661 30.1872 -80.7558 47.5735 -83.7924 -12.441 TIMING: 47593000 CPU: 43430.8, 0.00846591/step Wall: 43430.8, 0.00846591/step, 5.6604 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47593000 1814.2771 10376.1916 6865.4666 90.2865 -67820.4808 -580.5328 0.0000 0.0000 21837.6266 -27417.1652 308.6462 -49254.7918 -27249.1199 309.8616 126.3622 133.5964 311322.7518 -5.6897 -5.7326 PRESSURE: 47593500 42.3869 -1.10327 11.9839 -1.10327 454.561 298.885 11.9839 298.885 47.9657 GPRESSURE: 47593500 105.829 -64.9472 -215.616 22.336 385.347 288.645 -1.77556 388.573 96.0658 PRESSAVG: 47593500 -55.6368 29.7235 85.2307 29.7235 10.8805 39.0016 85.2307 39.0016 -41.1179 GPRESSAVG: 47593500 -53.5544 30.3114 86.7227 27.2417 10.5409 38.9096 85.6453 40.7524 -42.1655 TIMING: 47593500 CPU: 43435, 0.00848531/step Wall: 43435, 0.00848531/step, 5.67219 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47593500 1799.8890 10414.3754 6875.9101 81.7205 -67653.5802 -634.7235 0.0000 0.0000 21801.4970 -27314.9116 308.1356 -49116.4086 -27150.2314 308.9909 181.6378 195.7473 310458.2250 -28.6247 -28.3930 LDB: ============= START OF LOAD BALANCING ============== 43437 LDB: ============== END OF LOAD BALANCING =============== 43437 LDB: =============== DONE WITH MIGRATION ================ 43437 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43437.4 LDB: Largest compute 145 load 0.045431 is 15.1% of average load 0.300503 LDB: Average compute 0.010241 is 3.4% of average load 0.300503 LDB: TIME 43437.4 LOAD: AVG 0.300503 MAX 0.330839 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43437.4 LOAD: AVG 0.300503 MAX 0.330839 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43437.4 LOAD: AVG 0.300503 MAX 0.317009 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43437.4 LDB: =============== DONE WITH MIGRATION ================ 43437.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47594000 -151.497 -187.932 -180.001 -187.932 -234.675 -108.168 -180.001 -108.168 -519.104 GPRESSURE: 47594000 -107.727 27.0103 -50.059 -211.312 -191.498 -154.248 -15.1266 -113.687 -538.967 PRESSAVG: 47594000 17.2916 -8.51827 47.5107 -8.51827 30.3941 -16.2393 47.5107 -16.2393 -18.8246 GPRESSAVG: 47594000 16.055 -8.19223 48.7482 -8.5063 30.7777 -16.3371 50.1076 -15.2453 -17.751 TIMING: 47594000 CPU: 43439.3, 0.00848106/step Wall: 43439.3, 0.00848106/step, 5.66818 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47594000 1832.8086 10283.4148 6861.1021 78.8501 -67627.2918 -792.5961 0.0000 0.0000 21961.0214 -27402.6909 310.3902 -49363.7124 -27233.3678 309.4076 -301.7586 -279.3972 310791.8116 9.6203 9.6939 PRESSURE: 47594500 -952.165 -261.424 412.35 -261.424 -151.629 219.849 412.35 219.849 592.563 GPRESSURE: 47594500 -683.257 -172.897 271.61 -162.29 -175.597 11.6158 72.5597 230.771 365.506 PRESSAVG: 47594500 95.2224 -29.7353 5.14877 -29.7353 -38.5626 41.4548 5.14877 41.4548 2.24087 GPRESSAVG: 47594500 94.2504 -29.5295 4.1304 -29.4498 -39.5152 40.678 4.27084 40.705 0.645757 TIMING: 47594500 CPU: 43443.5, 0.00845466/step Wall: 43443.5, 0.00845466/step, 5.64936 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47594500 1878.8212 10248.8398 6846.3707 79.4337 -67875.7301 -641.7002 0.0000 0.0000 22047.6289 -27416.3359 311.6143 -49463.9649 -27242.8925 309.3560 -170.4102 -164.4495 310608.6107 19.6335 18.4603 PRESSURE: 47595000 22.803 -324.069 -85.2187 -324.069 351.159 246.495 -85.2187 246.495 -57.6093 GPRESSURE: 47595000 8.65603 -122.755 -180.989 -257.893 374.005 2.13233 77.1922 -61.7682 8.96546 PRESSAVG: 47595000 23.588 -36.8176 -17.7183 -36.8176 -47.4737 -11.9139 -17.7183 -11.9139 8.51741 GPRESSAVG: 47595000 23.8581 -38.3385 -17.543 -36.1967 -47.5834 -11.4357 -16.4303 -13.1536 8.24796 TIMING: 47595000 CPU: 43447.7, 0.00846153/step Wall: 43447.7, 0.00846153/step, 5.65277 hours remaining, 3875.500000 MB of memory 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 1852.5567 10250.8919 6889.7257 90.7479 -67731.8445 -638.3261 0.0000 0.0000 21754.0422 -27532.2063 307.4648 -49286.2484 -27351.0884 309.4514 105.4511 130.5422 310720.8163 -5.1227 -5.1591 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47595000 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 LDB: ============= START OF LOAD BALANCING ============== 43450.6 LDB: ============== END OF LOAD BALANCING =============== 43450.6 LDB: =============== DONE WITH MIGRATION ================ 43450.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43450.9 LDB: Largest compute 1414 load 0.042959 is 14.4% of average load 0.298611 LDB: Average compute 0.010213 is 3.4% of average load 0.298611 LDB: TIME 43450.9 LOAD: AVG 0.298611 MAX 0.323855 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43450.9 LOAD: AVG 0.298611 MAX 0.323855 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43450.9 LOAD: AVG 0.298611 MAX 0.314586 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43450.9 LDB: =============== DONE WITH MIGRATION ================ 43450.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47595500 405.325 58.8263 -292.023 58.8263 358.088 73.5842 -292.023 73.5842 -191.312 GPRESSURE: 47595500 495.649 195.596 -183.553 101.455 272.333 -6.4317 -29.8287 -46.3159 -134.387 PRESSAVG: 47595500 23.6165 -78.6877 13.5182 -78.6877 -34.6313 -11.028 13.5182 -11.028 13.9098 GPRESSAVG: 47595500 23.6443 -79.5543 12.4049 -78.5117 -33.5449 -12.6522 12.6222 -10.424 14.791 TIMING: 47595500 CPU: 43452, 0.00850557/step Wall: 43452, 0.00850557/step, 5.68101 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47595500 1894.6204 10176.6071 6814.4689 91.5352 -67852.5141 -554.5854 0.0000 0.0000 21991.6751 -27438.1928 310.8235 -49429.8679 -27269.5438 308.4672 190.7004 211.1983 310038.3486 0.9650 1.6301 PRESSURE: 47596000 -303.911 6.46859 -471.892 6.46859 138.159 137.49 -471.892 137.49 -180.181 GPRESSURE: 47596000 -320.75 99.7277 -487.035 -49.3973 68.4915 75.2442 -314.975 216.386 -62.3155 PRESSAVG: 47596000 13.0941 -2.81199 -23.7658 -2.81199 13.5599 -68.8079 -23.7658 -68.8079 -4.1878 GPRESSAVG: 47596000 14.7793 -1.97981 -23.0573 -2.69022 12.6522 -68.0706 -24.4304 -67.3943 -4.26977 TIMING: 47596000 CPU: 43456.2, 0.00846986/step Wall: 43456.2, 0.00846986/step, 5.65598 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47596000 1829.6917 10388.4165 6824.0928 83.8377 -67665.5294 -696.7490 0.0000 0.0000 21863.6803 -27372.5594 309.0144 -49236.2397 -27198.7816 308.9521 -115.3110 -104.8580 310512.1512 7.4887 7.7206 PRESSURE: 47596500 -413.852 232.534 -90.0978 232.534 -35.8865 101.742 -90.0978 101.742 19.1668 GPRESSURE: 47596500 -314.038 277.824 -7.10115 108.452 -72.0334 286.903 -287.467 306.136 18.3394 PRESSAVG: 47596500 9.08664 -20.6312 -5.0507 -20.6312 -15.8954 -26.4576 -5.0507 -26.4576 -2.19569 GPRESSAVG: 47596500 8.58741 -20.5991 -6.04246 -19.6306 -13.6557 -25.8313 -7.7888 -24.4891 -1.08729 TIMING: 47596500 CPU: 43460.5, 0.00847787/step Wall: 43460.5, 0.00847787/step, 5.66016 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47596500 1893.1778 10266.4486 6886.6346 81.8513 -67225.6361 -885.5450 0.0000 0.0000 21918.4331 -27064.6357 309.7883 -48983.0688 -26885.1095 310.0604 -143.5238 -122.5775 311481.5665 -3.0015 -2.0518 LDB: ============= START OF LOAD BALANCING ============== 43464.1 LDB: ============== END OF LOAD BALANCING =============== 43464.1 LDB: =============== DONE WITH MIGRATION ================ 43464.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43464.5 LDB: Largest compute 1480 load 0.045009 is 15.1% of average load 0.298478 LDB: Average compute 0.010220 is 3.4% of average load 0.298478 LDB: TIME 43464.5 LOAD: AVG 0.298478 MAX 0.324682 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43464.5 LOAD: AVG 0.298478 MAX 0.324682 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43464.5 LOAD: AVG 0.298478 MAX 0.314528 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43464.5 LDB: =============== DONE WITH MIGRATION ================ 43464.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47597000 -186.359 6.19509 172.416 6.19509 -7.45825 -253.127 172.416 -253.127 96.2723 GPRESSURE: 47597000 -42.9175 83.2159 193.455 -27.9663 66.4667 -263.715 279.606 -294.898 -26.6642 PRESSAVG: 47597000 21.8199 6.20293 6.01321 6.20293 12.7116 -8.42954 6.01321 -8.42954 -15.5267 GPRESSAVG: 47597000 22.2568 7.03631 6.77973 5.41722 11.7953 -9.07896 7.67197 -8.96421 -15.921 TIMING: 47597000 CPU: 43464.7, 0.00843253/step Wall: 43464.7, 0.00843253/step, 5.62871 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47597000 1871.1203 10289.1045 6863.1650 70.1997 -67748.2028 -663.5574 0.0000 0.0000 22079.7648 -27238.4060 312.0685 -49318.1708 -27064.1183 310.7565 -32.5150 -1.0383 312139.7918 6.3349 6.0437 PRESSURE: 47597500 345.034 -214.216 256.005 -214.216 -749.308 -216.015 256.005 -216.015 -255.079 GPRESSURE: 47597500 204.004 23.8748 81.4282 -320.091 -654.49 -32.9966 173.288 -200.108 -191.278 PRESSAVG: 47597500 -27.6896 -15.7007 16.0603 -15.7007 41.8961 -17.4376 16.0603 -17.4376 -27.7264 GPRESSAVG: 47597500 -26.0542 -15.7667 16.3315 -14.6967 42.7492 -17.6265 15.8778 -16.7304 -27.2461 TIMING: 47597500 CPU: 43468.9, 0.00844637/step Wall: 43468.9, 0.00844637/step, 5.63678 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47597500 1909.9711 10331.4728 6855.5434 80.3747 -67792.6253 -529.6994 0.0000 0.0000 21793.8333 -27351.1296 308.0272 -49144.9629 -27178.4065 309.4766 -219.7843 -213.9215 311423.9269 -4.5067 -3.5170 PRESSURE: 47598000 119.396 -43.5229 -220.832 -43.5229 376.691 -76.8575 -220.832 -76.8575 -194.157 GPRESSURE: 47598000 199.383 -88.4597 -148.389 -137.288 349.635 70.7967 -284.95 -174.346 -234.252 PRESSAVG: 47598000 8.37389 -0.898194 -38.8693 -0.898194 -16.5721 -46.6384 -38.8693 -46.6384 -27.6058 GPRESSAVG: 47598000 10.0113 -1.97499 -37.8056 -1.57589 -15.1309 -45.8748 -38.9614 -47.3287 -28.6352 TIMING: 47598000 CPU: 43473.1, 0.0084793/step Wall: 43473.1, 0.00847929/step, 5.65757 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47598000 1924.7475 10396.6432 6841.1254 94.7699 -67877.1753 -477.4308 0.0000 0.0000 21783.0276 -27314.2925 307.8745 -49097.3202 -27157.9373 309.1617 100.6432 104.9221 311056.1977 -11.9347 -11.2516 LDB: ============= START OF LOAD BALANCING ============== 43477.7 LDB: ============== END OF LOAD BALANCING =============== 43477.7 LDB: =============== DONE WITH MIGRATION ================ 43477.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43478 LDB: Largest compute 2961 load 0.042467 is 14.2% of average load 0.299222 LDB: Average compute 0.010232 is 3.4% of average load 0.299222 LDB: TIME 43478 LOAD: AVG 0.299222 MAX 0.325341 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43478 LOAD: AVG 0.299222 MAX 0.325341 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43478 LOAD: AVG 0.299222 MAX 0.315073 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43478 LDB: =============== DONE WITH MIGRATION ================ 43478 Info: useSync: 1 useProxySync: 0 PRESSURE: 47598500 -544.95 -217.76 20.9746 -217.76 -295.238 19.6559 20.9746 19.6559 113.179 GPRESSURE: 47598500 -523.486 -232.259 -22.1572 -84.495 -198.135 99.3526 59.448 -41.0743 -45.1288 PRESSAVG: 47598500 25.5565 19.4177 5.37391 19.4177 -65.3921 -1.31079 5.37391 -1.31079 3.84114 GPRESSAVG: 47598500 26.0153 21.8487 5.74569 18.4361 -64.5682 -1.55813 6.08922 -0.814921 4.79344 TIMING: 47598500 CPU: 43477.4, 0.00848765/step Wall: 43477.4, 0.00848765/step, 5.66197 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47598500 1912.7960 10205.1042 6908.8575 91.3433 -67838.0517 -571.2561 0.0000 0.0000 21966.8218 -27324.3850 310.4722 -49291.2069 -27142.8237 309.9295 -242.3362 -255.5834 312349.8772 -11.9982 -11.2531 PRESSURE: 47599000 15.5683 171.664 -68.8467 171.664 5.52893 -181.382 -68.8467 -181.382 -958.71 GPRESSURE: 47599000 -22.0352 190.663 -16.9513 -185.846 129.217 -213.369 -79.304 -163.544 -972.76 PRESSAVG: 47599000 74.3703 -10.6854 9.88028 -10.6854 -42.7596 38.3353 9.88028 38.3353 8.29582 GPRESSAVG: 47599000 72.0373 -13.4236 8.88951 -12.481 -45.0069 39.1365 9.3811 37.1716 9.87411 TIMING: 47599000 CPU: 43481.6, 0.00843135/step Wall: 43481.6, 0.00843135/step, 5.62324 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47599000 1921.2661 10383.0547 6870.8531 89.1423 -67687.6138 -578.6860 0.0000 0.0000 21970.6669 -27031.3167 310.5265 -49001.9836 -26860.9229 309.7124 -312.5376 -288.5260 312025.3666 13.3022 12.3015 PRESSURE: 47599500 471.39 166.092 -58.7723 166.092 236.965 -301.573 -58.7723 -301.573 -711.439 GPRESSURE: 47599500 383.382 221.466 -119.746 32.4261 247.201 -273.063 -95.8794 -291 -610.679 PRESSAVG: 47599500 57.9009 -8.71665 -13.7381 -8.71665 -43.7158 60.2813 -13.7381 60.2813 10.827 GPRESSAVG: 47599500 56.3877 -8.58021 -14.5126 -7.66942 -46.3833 58.8757 -13.3642 59.6214 10.9574 TIMING: 47599500 CPU: 43485.8, 0.00842068/step Wall: 43485.8, 0.00842068/step, 5.61495 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47599500 1893.7530 10431.0688 6866.9903 77.2512 -67365.5524 -691.1991 0.0000 0.0000 21889.5467 -26898.1414 309.3800 -48787.6881 -26728.6096 311.3600 -1.0283 6.6347 311420.6093 8.3374 6.9873 LDB: ============= START OF LOAD BALANCING ============== 43491.2 LDB: ============== END OF LOAD BALANCING =============== 43491.2 LDB: =============== DONE WITH MIGRATION ================ 43491.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43491.5 LDB: Largest compute 1480 load 0.042209 is 14.1% of average load 0.299690 LDB: Average compute 0.010216 is 3.4% of average load 0.299690 LDB: TIME 43491.5 LOAD: AVG 0.29969 MAX 0.323746 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43491.5 LOAD: AVG 0.29969 MAX 0.323746 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43491.5 LOAD: AVG 0.29969 MAX 0.315958 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43491.5 LDB: =============== DONE WITH MIGRATION ================ 43491.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47600000 238.621 -14.7882 -132.691 -14.7882 -4.76467 -129.529 -132.691 -129.529 533.502 GPRESSURE: 47600000 397.737 93.4848 -240.29 101.467 -17.0301 -327.61 22.2613 -211.715 408.469 PRESSAVG: 47600000 -9.47443 -8.7934 78.5362 -8.7934 -103.019 -46.1337 78.5362 -46.1337 -9.0512 GPRESSAVG: 47600000 -9.48555 -8.73979 80.676 -9.1357 -102.684 -47.739 77.029 -47.1365 -10.1517 TIMING: 47600000 CPU: 43490.1, 0.00851463/step Wall: 43490.1, 0.00851463/step, 5.67642 hours remaining, 3875.500000 MB of memory 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 1896.3791 10308.6953 6891.5584 98.0000 -67847.6387 -496.4444 0.0000 0.0000 22088.5021 -27060.9482 312.1920 -49149.4504 -26889.2955 311.6364 255.7862 263.0587 311357.7496 -40.5149 -40.7739 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47600000 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: 47600500 863.627 -537.505 181.001 -537.505 -303.954 300.55 181.001 300.55 629.08 GPRESSURE: 47600500 824.166 -292.43 -98.7107 -356.148 -229.474 185.077 71.2504 229.68 627.208 PRESSAVG: 47600500 -16.9387 -5.03484 11.536 -5.03484 -51.1271 -45.952 11.536 -45.952 6.63555 GPRESSAVG: 47600500 -17.5002 -5.49439 10.1629 -3.52392 -50.8063 -47.1463 13.2058 -46.0995 7.69432 TIMING: 47600500 CPU: 43494.3, 0.0084676/step Wall: 43494.3, 0.0084676/step, 5.64389 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47600500 1867.1774 10300.4468 6872.8861 83.5498 -67916.6473 -580.2182 0.0000 0.0000 21923.9538 -27448.8514 309.8663 -49372.8052 -27285.2023 310.7764 396.2511 407.3000 311187.0106 -20.4767 -20.2041 PRESSURE: 47601000 160.109 -290.127 -198.377 -290.127 -341.731 -6.20763 -198.377 -6.20763 -398.896 GPRESSURE: 47601000 84.2905 -333.189 -132.949 -265.127 -245.419 72.4086 -253.642 35.9635 -437.337 PRESSAVG: 47601000 26.0887 -22.7494 35.1654 -22.7494 -88.5098 19.9511 35.1654 19.9511 24.446 GPRESSAVG: 47601000 25.2005 -22.6575 34.1036 -22.2259 -88.7548 22.2507 34.734 21.1224 24.6829 TIMING: 47601000 CPU: 43498.5, 0.00839253/step Wall: 43498.5, 0.00839253/step, 5.59269 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47601000 1892.4949 10383.9541 6845.8458 72.5215 -67876.4481 -576.0062 0.0000 0.0000 21783.5645 -27474.0735 307.8821 -49257.6381 -27294.7142 309.5447 -193.5060 -199.4884 311553.6338 -12.6583 -12.9571 PRESSURE: 47601500 -567.277 -23.5038 195.251 -23.5038 139.482 92.6554 195.251 92.6554 418.528 GPRESSURE: 47601500 -487.803 97.2124 134.103 -4.65606 172.059 169.926 168.884 -144.425 494.16 PRESSAVG: 47601500 44.88 -34.5131 11.0045 -34.5131 -79.9269 -44.9285 11.0045 -44.9285 -23.7293 GPRESSAVG: 47601500 45.9021 -33.7997 10.4636 -34.4716 -78.596 -45.0786 11.3509 -42.9866 -24.3482 TIMING: 47601500 CPU: 43502.7, 0.00840432/step Wall: 43502.7, 0.00840432/step, 5.59938 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47601500 1883.8436 10294.4177 6833.3543 74.8232 -68127.8691 -390.0363 0.0000 0.0000 21858.2923 -27573.1744 308.9383 -49431.4667 -27401.5215 309.2378 -3.0892 59.4719 312611.5776 -19.5920 -19.0140 LDB: ============= START OF LOAD BALANCING ============== 43504.7 LDB: ============== END OF LOAD BALANCING =============== 43504.7 LDB: =============== DONE WITH MIGRATION ================ 43504.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43505 LDB: Largest compute 145 load 0.042171 is 14.1% of average load 0.299317 LDB: Average compute 0.010208 is 3.4% of average load 0.299317 LDB: TIME 43505 LOAD: AVG 0.299317 MAX 0.322515 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43505 LOAD: AVG 0.299317 MAX 0.322515 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43505 LOAD: AVG 0.299317 MAX 0.31577 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43505 LDB: =============== DONE WITH MIGRATION ================ 43505 Info: useSync: 1 useProxySync: 0 PRESSURE: 47602000 -227.359 -48.9296 415.539 -48.9296 115.184 -593.653 415.539 -593.653 325.342 GPRESSURE: 47602000 -169.551 -77.5544 216.762 159.029 75.3111 -534.015 171.685 -427.636 348.462 PRESSAVG: 47602000 12.9937 41.3189 -22.5602 41.3189 18.4883 -23.2245 -22.5602 -23.2245 43.1692 GPRESSAVG: 47602000 15.4271 40.3227 -22.4356 41.9937 18.887 -22.3754 -23.6213 -23.6209 43.1348 TIMING: 47602000 CPU: 43506.9, 0.0084807/step Wall: 43506.9, 0.0084807/step, 5.64909 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47602000 1872.6870 10137.8949 6850.9593 86.8080 -67859.9679 -581.0987 0.0000 0.0000 21989.9082 -27502.8091 310.7985 -49492.7173 -27325.5309 308.1924 71.0557 84.7406 311266.4708 24.8837 25.8163 PRESSURE: 47602500 -161.493 124.387 -16.5616 124.387 310.849 -132.765 -16.5616 -132.765 96.2709 GPRESSURE: 47602500 0.0979168 -1.75509 62.2833 170.376 287.603 -168.864 -38.7301 127.993 52.7022 PRESSAVG: 47602500 -51.9864 23.5166 17.9961 23.5166 11.1708 33.483 17.9961 33.483 -33.4498 GPRESSAVG: 47602500 -51.1817 22.5915 18.0654 21.513 10.2626 33.6331 18.1055 35.6183 -33.8716 TIMING: 47602500 CPU: 43511.2, 0.00847196/step Wall: 43511.2, 0.00847196/step, 5.64209 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47602500 1852.1201 10297.8030 6870.1848 77.1703 -67854.5900 -556.7342 0.0000 0.0000 21842.9334 -27471.1126 308.7212 -49314.0460 -27298.6022 309.5764 81.8757 113.4678 311133.2670 -24.7552 -24.9302 PRESSURE: 47603000 -192.177 -129.988 -333.36 -129.988 244.113 -122.94 -333.36 -122.94 -246.16 GPRESSURE: 47603000 -198.244 32.5353 -460.213 -127.854 231.501 -182.07 -154.06 -342.085 -168.745 PRESSAVG: 47603000 28.8126 22.1413 -8.19825 22.1413 -48.8169 -35.4312 -8.19825 -35.4312 -20.3966 GPRESSAVG: 47603000 30.4227 22.9365 -6.64438 24.2477 -47.9723 -33.8533 -9.06537 -37.2725 -20.5323 TIMING: 47603000 CPU: 43515.4, 0.00841177/step Wall: 43515.4, 0.00841177/step, 5.60084 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47603000 1808.3664 10351.5341 6924.0078 83.8522 -67583.1712 -699.9803 0.0000 0.0000 21944.1628 -27171.2282 310.1519 -49115.3910 -27002.4207 309.0748 -64.7412 -45.1627 312203.5291 -13.4670 -12.6940 LDB: ============= START OF LOAD BALANCING ============== 43518.2 LDB: ============== END OF LOAD BALANCING =============== 43518.2 LDB: =============== DONE WITH MIGRATION ================ 43518.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43518.5 LDB: Largest compute 145 load 0.042323 is 14.1% of average load 0.301024 LDB: Average compute 0.010240 is 3.4% of average load 0.301024 LDB: TIME 43518.5 LOAD: AVG 0.301024 MAX 0.325435 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43518.5 LOAD: AVG 0.301024 MAX 0.325435 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43518.5 LOAD: AVG 0.301024 MAX 0.316889 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43518.5 LDB: =============== DONE WITH MIGRATION ================ 43518.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47603500 217.686 -261.577 176.594 -261.577 -891.093 50.7159 176.594 50.7159 -615.282 GPRESSURE: 47603500 19.7949 -124.1 152.53 -139.139 -651.694 101.877 433.698 81.3217 -612.734 PRESSAVG: 47603500 69.426 87.6543 25.6117 87.6543 -38.9617 55.6004 25.6117 55.6004 -11.5582 GPRESSAVG: 47603500 67.824 87.8964 26.8615 88.6506 -38.8919 55.1546 25.0748 58.8379 -11.0153 TIMING: 47603500 CPU: 43519.6, 0.00847333/step Wall: 43519.6, 0.00847333/step, 5.64065 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47603500 1898.6103 10414.2906 6854.6356 86.0033 -67725.5083 -725.7395 0.0000 0.0000 21940.9201 -27256.7879 310.1061 -49197.7080 -27089.2624 309.8533 -429.5630 -414.8777 311086.1540 6.3020 5.9723 PRESSURE: 47604000 497.89 298.051 268.215 298.051 135.202 -260.811 268.215 -260.811 -362.475 GPRESSURE: 47604000 477.906 111.159 202.966 -31.0745 68.6553 -237.681 175.442 -187.799 -247.764 PRESSAVG: 47604000 10.462 50.9584 -26.3588 50.9584 -15.1154 10.1794 -26.3588 10.1794 -17.1725 GPRESSAVG: 47604000 10.2892 54.379 -26.8851 50.1829 -14.7868 10.9362 -27.5605 10.1087 -18.7021 TIMING: 47604000 CPU: 43523.8, 0.00842885/step Wall: 43523.8, 0.00842885/step, 5.60987 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47604000 1867.2553 10381.8352 6810.3011 73.2201 -67788.0054 -720.0723 0.0000 0.0000 21994.9110 -27380.5550 310.8692 -49375.4660 -27200.6142 309.9700 90.2058 99.5990 310550.6594 -7.2753 -7.7332 PRESSURE: 47604500 71.8802 229.482 -107.458 229.482 -20.3526 364.902 -107.458 364.902 -402.775 GPRESSURE: 47604500 78.5887 167.267 -93.6242 336.256 -8.99411 365.726 -139.772 382.801 -381.92 PRESSAVG: 47604500 27.9982 38.6526 0.979174 38.6526 4.94392 1.55509 0.979174 1.55509 34.5355 GPRESSAVG: 47604500 28.1361 38.3141 1.71606 41.8354 3.5188 -1.40106 1.93097 -0.154698 32.1493 TIMING: 47604500 CPU: 43528.1, 0.00843668/step Wall: 43528.1, 0.00843668/step, 5.6139 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47604500 1904.1725 10381.5911 6841.2785 88.0633 -67818.2585 -606.1449 0.0000 0.0000 21720.9061 -27488.3918 306.9965 -49209.2979 -27324.7399 309.3473 -117.0824 -104.1083 311180.2164 22.4926 21.2681 LDB: ============= START OF LOAD BALANCING ============== 43531.7 LDB: ============== END OF LOAD BALANCING =============== 43531.7 LDB: =============== DONE WITH MIGRATION ================ 43531.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43532 LDB: Largest compute 1260 load 0.043263 is 14.5% of average load 0.298105 LDB: Average compute 0.010170 is 3.4% of average load 0.298105 LDB: TIME 43532 LOAD: AVG 0.298105 MAX 0.329855 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43532 LOAD: AVG 0.298105 MAX 0.329855 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43532.1 LOAD: AVG 0.298105 MAX 0.314443 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43532.1 LDB: =============== DONE WITH MIGRATION ================ 43532.1 Info: useSync: 1 useProxySync: 0 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 313.294 -117.605 229.101 -117.605 -131.585 -311.568 229.101 -311.568 -473.868 GPRESSURE: 47605000 321.824 -183.985 474.393 -142.873 -67.5505 -298.287 116.446 -360.611 -413.607 PRESSAVG: 47605000 6.21381 57.1216 -42.614 57.1216 7.55423 11.1112 -42.614 11.1112 -2.99912 GPRESSAVG: 47605000 4.85703 55.077 -42.2486 58.3512 8.07087 11.6006 -42.8132 11.855 -2.22838 TIMING: 47605000 CPU: 43532.3, 0.00848333/step Wall: 43532.3, 0.00848333/step, 5.64377 hours remaining, 3875.500000 MB of memory 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 1818.4440 10208.6049 6803.4303 100.4292 -67706.1723 -614.3188 0.0000 0.0000 21964.8100 -27424.7727 310.4438 -49389.5827 -27244.5888 308.9108 -97.3862 -53.1114 312146.8203 3.5896 3.5665 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47605000 PRESSURE: 47605500 -62.7839 -279.518 385.501 -279.518 7.41736 -38.5982 385.501 -38.5982 146.652 GPRESSURE: 47605500 113.826 -264.626 261.494 -151.271 5.68252 104.717 504.166 24.5942 64.5551 PRESSAVG: 47605500 44.0975 21.3943 3.24275 21.3943 -63.6079 -22.762 3.24275 -22.762 17.5608 GPRESSAVG: 47605500 45.1411 21.2858 4.24431 19.4473 -63.3192 -21.6655 2.31819 -20.8834 17.0109 TIMING: 47605500 CPU: 43536.5, 0.0084723/step Wall: 43536.5, 0.0084723/step, 5.63526 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47605500 1839.6617 10394.1015 6844.6557 96.8706 -68031.0065 -527.8128 0.0000 0.0000 21919.7877 -27463.7421 309.8074 -49383.5298 -27291.7596 309.4046 30.4285 61.3546 310549.5202 -0.6499 -0.3891 PRESSURE: 47606000 -87.5304 -227.924 130.797 -227.924 -178.446 388.25 130.797 388.25 331.31 GPRESSURE: 47606000 -113.801 57.4215 312.912 -136.08 -49.4958 435.36 70.3686 169.418 290.767 PRESSAVG: 47606000 -5.66067 -18.7608 -32.0939 -18.7608 38.2863 87.6637 -32.0939 87.6637 18.084 GPRESSAVG: 47606000 -6.71374 -18.5849 -35.5771 -19.8828 38.9601 86.3821 -32.8549 87.1293 17.3836 TIMING: 47606000 CPU: 43540.8, 0.00847598/step Wall: 43540.8, 0.00847598/step, 5.63652 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47606000 1899.9358 10448.5657 6850.7652 85.1974 -67822.1638 -590.7662 0.0000 0.0000 21837.2136 -27291.2524 308.6404 -49128.4660 -27123.6553 309.9985 21.7779 42.4901 311118.9699 16.9032 16.5433 LDB: ============= START OF LOAD BALANCING ============== 43545.3 LDB: ============== END OF LOAD BALANCING =============== 43545.3 LDB: =============== DONE WITH MIGRATION ================ 43545.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43545.6 LDB: Largest compute 1414 load 0.044365 is 14.8% of average load 0.299411 LDB: Average compute 0.010227 is 3.4% of average load 0.299411 LDB: TIME 43545.6 LOAD: AVG 0.299411 MAX 0.323644 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43545.6 LOAD: AVG 0.299411 MAX 0.323644 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43545.6 LOAD: AVG 0.299411 MAX 0.31588 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43545.6 LDB: =============== DONE WITH MIGRATION ================ 43545.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47606500 105.121 70.7717 26.0946 70.7717 -318.93 -463.131 26.0946 -463.131 -64.6346 GPRESSURE: 47606500 204.528 -152.447 106.351 277.896 -400.902 -443.316 -116.896 -711.459 -90.8434 PRESSAVG: 47606500 25.6834 12.3162 5.25232 12.3162 -21.1676 -44.7814 5.25232 -44.7814 -4.76952 GPRESSAVG: 47606500 27.1108 12.8782 6.77888 9.27925 -19.4553 -46.6835 2.32079 -46.5706 -5.18627 TIMING: 47606500 CPU: 43545, 0.00845266/step Wall: 43545, 0.00845266/step, 5.61985 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47606500 1895.3336 10323.4375 6914.8517 79.3998 -67791.2965 -484.4649 0.0000 0.0000 22005.2409 -27057.4979 311.0152 -49062.7388 -26889.8638 310.9265 -92.8146 -95.7390 310161.9700 -0.0846 0.8231 PRESSURE: 47607000 28.8174 196.779 -158.645 196.779 -345.279 72.0649 -158.645 72.0649 122.206 GPRESSURE: 47607000 217.591 395.743 -102.508 -5.84487 -361.054 32.8292 -54.8619 18.3767 28.7626 PRESSAVG: 47607000 38.4157 9.68078 -3.58057 9.68078 -22.9047 -34.6909 -3.58057 -34.6909 15.3145 GPRESSAVG: 47607000 36.9419 8.40624 -3.90665 9.68778 -22.5867 -36.2062 -1.82663 -32.6324 16.5494 TIMING: 47607000 CPU: 43549.2, 0.00845246/step Wall: 43549.2, 0.00845246/step, 5.61854 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47607000 1862.8773 10439.8434 6853.9161 84.3651 -67712.7226 -521.1990 0.0000 0.0000 22022.8093 -26970.1105 311.2635 -48992.9198 -26805.8711 311.5959 -64.7520 -38.2333 311818.7954 10.2752 10.3015 PRESSURE: 47607500 -73.3117 128.46 44.2002 128.46 -404.328 28.982 44.2002 28.982 -31.0596 GPRESSURE: 47607500 -194.235 121.213 46.8588 40.1555 -247.334 34.4629 21.9987 -158.083 -29.6323 PRESSAVG: 47607500 -51.0871 -3.71697 15.0706 -3.71697 -34.1882 -10.0808 15.0706 -10.0808 -14.5309 GPRESSAVG: 47607500 -52.0979 -4.65076 14.9225 -0.792327 -34.0505 -7.69024 15.9762 -11.4876 -13.8234 TIMING: 47607500 CPU: 43553.4, 0.00844303/step Wall: 43553.4, 0.00844303/step, 5.6111 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47607500 1885.2222 10354.7044 6868.8502 92.9303 -67619.8745 -701.0886 0.0000 0.0000 22037.8040 -27081.4520 311.4754 -49119.2560 -26906.0784 310.8863 -169.5663 -157.0669 312095.6927 -33.2687 -33.3239 LDB: ============= START OF LOAD BALANCING ============== 43558.8 LDB: ============== END OF LOAD BALANCING =============== 43558.8 LDB: =============== DONE WITH MIGRATION ================ 43558.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43559.1 LDB: Largest compute 1414 load 0.043996 is 14.7% of average load 0.299575 LDB: Average compute 0.010214 is 3.4% of average load 0.299575 LDB: TIME 43559.1 LOAD: AVG 0.299575 MAX 0.322505 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43559.1 LOAD: AVG 0.299575 MAX 0.322505 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43559.1 LOAD: AVG 0.299575 MAX 0.315826 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43559.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43559.1 PRESSURE: 47608000 -248.505 47.0599 188.91 47.0599 -36.3943 -469.546 188.91 -469.546 252.66 GPRESSURE: 47608000 -87.6754 179.714 113.439 -48.9328 -110.273 -468.835 165.361 -498.28 268.486 PRESSAVG: 47608000 0.132665 50.1964 51.1507 50.1964 -8.701 -39.2696 51.1507 -39.2696 -8.69113 GPRESSAVG: 47608000 0.0821091 51.1396 51.3293 49.677 -8.19205 -39.6599 50.8032 -37.6285 -8.86524 TIMING: 47608000 CPU: 43557.6, 0.00839865/step Wall: 43557.6, 0.00839865/step, 5.58044 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47608000 1833.4835 10287.5389 6898.6514 86.2496 -67855.3943 -442.5953 0.0000 0.0000 21972.9013 -27219.1650 310.5581 -49192.0662 -27043.0686 310.9416 -10.7465 23.5125 310449.6443 -5.7532 -5.6584 PRESSURE: 47608500 392.558 -239.611 138.122 -239.611 -248.576 -158.391 138.122 -158.391 230.722 GPRESSURE: 47608500 356.489 -162.017 218.108 -274.189 -303.111 -71.0364 220.918 -213.91 292.203 PRESSAVG: 47608500 -5.42133 19.4135 -54.9463 19.4135 45.1079 -10.0199 -54.9463 -10.0199 -23.6368 GPRESSAVG: 47608500 -7.87841 21.1034 -54.8345 20.1468 48.359 -8.94285 -55.6312 -10.2762 -23.6888 TIMING: 47608500 CPU: 43561.9, 0.00843545/step Wall: 43561.9, 0.00843545/step, 5.60372 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47608500 1928.1404 10354.7047 6841.2005 84.6879 -67873.5806 -588.2901 0.0000 0.0000 22320.1356 -26933.0015 315.4658 -49253.1371 -26757.3437 311.7744 124.9013 115.1934 309841.0609 5.3499 5.5973 PRESSURE: 47609000 -66.715 -85.5046 125.908 -85.5046 -58.3783 -344.292 125.908 -344.292 -155.797 GPRESSURE: 47609000 -4.02043 -147.077 48.3742 -70.9729 -92.411 -108.54 209.245 -303.971 -125.328 PRESSAVG: 47609000 47.5217 25.0032 7.44802 25.0032 -16.2125 18.1157 7.44802 18.1157 11.5331 GPRESSAVG: 47609000 48.3969 24.3924 6.83134 24.1325 -16.6537 17.1494 6.7263 16.5788 10.095 TIMING: 47609000 CPU: 43566.1, 0.00843628/step Wall: 43566.1, 0.00843628/step, 5.60309 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47609000 1816.0601 10487.1396 6892.0546 93.5988 -67765.2794 -592.0886 0.0000 0.0000 21940.1701 -27128.3447 310.0955 -49068.5148 -26956.3110 311.3613 -93.6301 -73.9199 311762.9506 14.2807 13.9461 PRESSURE: 47609500 150.072 141.054 12.7872 141.054 242.668 -363.911 12.7872 -363.911 607.866 GPRESSURE: 47609500 271.005 323.297 39.7351 240.116 304.218 -482.449 271.194 -198.446 486.786 PRESSAVG: 47609500 50.2542 -25.0926 29.5131 -25.0926 -22.54 -0.502102 29.5131 -0.502102 25.6734 GPRESSAVG: 47609500 49.7982 -25.0219 29.9172 -24.0463 -22.4206 -0.868519 31.4418 0.283139 25.6883 TIMING: 47609500 CPU: 43570.3, 0.00845358/step Wall: 43570.3, 0.00845358/step, 5.61341 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47609500 1915.1348 10522.1021 6860.1753 77.4935 -68169.0453 -407.1286 0.0000 0.0000 22120.0588 -27081.2093 312.6380 -49201.2681 -26907.7596 311.3355 333.5352 354.0029 310685.4273 17.7959 17.6886 LDB: ============= START OF LOAD BALANCING ============== 43572.3 LDB: ============== END OF LOAD BALANCING =============== 43572.3 LDB: =============== DONE WITH MIGRATION ================ 43572.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43572.6 LDB: Largest compute 89 load 0.043653 is 14.6% of average load 0.299714 LDB: Average compute 0.010229 is 3.4% of average load 0.299714 LDB: TIME 43572.6 LOAD: AVG 0.299714 MAX 0.333089 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43572.6 LOAD: AVG 0.299714 MAX 0.333089 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43572.6 LOAD: AVG 0.299714 MAX 0.316095 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43572.6 LDB: =============== DONE WITH MIGRATION ================ 43572.6 Info: useSync: 1 useProxySync: 0 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 -213.219 -97.1147 -335.738 -97.1147 -218.712 -286.565 -335.738 -286.565 -144.143 GPRESSURE: 47610000 -252.576 -1.86298 -322.183 -227.78 -237.165 -381.853 -216.247 -169.41 -74.7164 PRESSAVG: 47610000 -9.6962 -28.2202 5.04254 -28.2202 -52.2701 46.3073 5.04254 46.3073 -7.72606 GPRESSAVG: 47610000 -11.1792 -27.5613 4.61771 -25.5546 -52.2254 43.5501 1.69104 48.7233 -6.99095 TIMING: 47610000 CPU: 43574.5, 0.00845559/step Wall: 43574.5, 0.00845559/step, 5.61357 hours remaining, 3875.500000 MB of memory 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 1876.9790 10399.9577 6844.0815 75.7369 -68007.1262 -675.0818 0.0000 0.0000 22170.8298 -27314.6231 313.3556 -49485.4529 -27131.3059 310.9952 -192.0247 -188.1526 311020.7412 -23.2308 -23.4652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47610000 PRESSURE: 47610500 -379.386 95.923 -341.701 95.923 -20.7786 145.386 -341.701 145.386 -155.563 GPRESSURE: 47610500 -402.026 -70.0847 -437.481 262.985 5.45612 134.502 -329.706 207.707 -94.667 PRESSAVG: 47610500 41.2163 8.11078 -49.3401 8.11078 -9.267 98.0846 -49.3401 98.0846 -14.5876 GPRESSAVG: 47610500 40.7384 8.1188 -50.7682 6.73861 -9.34585 99.184 -50.5712 98.3135 -14.569 TIMING: 47610500 CPU: 43578.8, 0.00844701/step Wall: 43578.8, 0.00844701/step, 5.6067 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47610500 1907.6665 10388.5068 6786.6861 80.2727 -67667.6282 -636.9248 0.0000 0.0000 22023.8822 -27117.5388 311.2787 -49141.4209 -26947.0356 311.0388 -185.2426 -163.7456 311654.4034 5.7873 5.6079 PRESSURE: 47611000 480.132 -457.272 136.182 -457.272 367.191 659.128 136.182 659.128 -15.4072 GPRESSURE: 47611000 625.077 -465.052 78.6002 -247.913 242.838 451.447 205.367 645.119 32.5782 PRESSAVG: 47611000 -3.85923 -63.9094 -40.8834 -63.9094 -36.1204 25.7318 -40.8834 25.7318 9.57944 GPRESSAVG: 47611000 -3.62253 -59.6628 -40.5543 -64.6401 -36.7957 25.7964 -42.4949 23.3361 10.6416 TIMING: 47611000 CPU: 43583, 0.00841354/step Wall: 43583, 0.00841354/step, 5.58332 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47611000 1879.2621 10339.2145 6852.5051 85.3657 -68145.8016 -392.6536 0.0000 0.0000 22274.8536 -27107.2541 314.8258 -49382.1077 -26931.7933 311.4457 277.3054 300.1643 310640.5176 -10.1334 -9.9255 LDB: ============= START OF LOAD BALANCING ============== 43585.8 LDB: ============== END OF LOAD BALANCING =============== 43585.8 LDB: =============== DONE WITH MIGRATION ================ 43585.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43586.1 LDB: Largest compute 145 load 0.044787 is 15.0% of average load 0.298819 LDB: Average compute 0.010186 is 3.4% of average load 0.298819 LDB: TIME 43586.1 LOAD: AVG 0.298819 MAX 0.321424 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43586.1 LOAD: AVG 0.298819 MAX 0.321424 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43586.1 LOAD: AVG 0.298819 MAX 0.315194 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43586.1 LDB: =============== DONE WITH MIGRATION ================ 43586.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47611500 -626.008 -83.2671 -66.3262 -83.2671 -528.4 17.0499 -66.3262 17.0499 -318.415 GPRESSURE: 47611500 -602.822 -235.255 -137.36 -45.2005 -375.142 -53.0992 -59.4228 182.992 -405.167 PRESSAVG: 47611500 -1.09094 -36.4251 23.0257 -36.4251 40.8648 19.9965 23.0257 19.9965 4.06332 GPRESSAVG: 47611500 0.844877 -36.9349 23.4899 -36.5315 40.4948 17.33 24.1574 21.6048 5.53497 TIMING: 47611500 CPU: 43587.2, 0.00839812/step Wall: 43587.2, 0.00839812/step, 5.57192 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47611500 1908.4358 10396.0678 6893.5452 88.1165 -67374.6461 -880.0490 0.0000 0.0000 21992.7837 -26975.7463 310.8391 -48968.5299 -26816.5039 311.4220 -490.9412 -461.0439 311895.9752 14.6124 15.6249 PRESSURE: 47612000 36.6414 15.5365 -16.2953 15.5365 487.036 -244.456 -16.2953 -244.456 176.868 GPRESSURE: 47612000 108.88 -273.356 85.4259 -20.7892 414.051 -64.9368 34.9117 -55.3376 251.856 PRESSAVG: 47612000 -28.1514 -45.0002 -16.8481 -45.0002 27.505 33.0431 -16.8481 33.0431 -8.1615 GPRESSAVG: 47612000 -26.4929 -42.3227 -16.2654 -45.6397 26.9909 34.2482 -15.9336 33.0153 -8.78553 TIMING: 47612000 CPU: 43591.4, 0.00851378/step Wall: 43591.4, 0.00851378/step, 5.64748 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47612000 1886.9662 10402.0396 6895.9082 91.7672 -67941.1567 -420.5738 0.0000 0.0000 22157.5803 -26927.4689 313.1683 -49085.0492 -26754.9202 311.9842 233.5152 258.2625 311411.7207 -2.9360 -2.7625 PRESSURE: 47612500 -316.826 214.244 -183.697 214.244 -300.254 152.622 -183.697 152.622 -179.49 GPRESSURE: 47612500 -240.849 248.957 -212.976 -56.502 -298.917 74.0281 -127.602 63.8751 -167.394 PRESSAVG: 47612500 42.4155 -13.8947 6.96037 -13.8947 -6.0255 -105.052 6.96037 -105.052 19.1777 GPRESSAVG: 47612500 42.4719 -12.0686 4.44653 -13.2826 -5.62971 -105.089 8.89967 -106.063 19.1786 TIMING: 47612500 CPU: 43595.6, 0.00841924/step Wall: 43595.6, 0.00841924/step, 5.58359 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47612500 1885.4369 10346.2754 6888.5937 81.6084 -67585.3836 -594.7959 0.0000 0.0000 22025.2438 -26953.0214 311.2979 -48978.2652 -26780.1239 311.9549 -265.5231 -235.7199 312917.6197 18.5226 18.6736 LDB: ============= START OF LOAD BALANCING ============== 43599.3 LDB: ============== END OF LOAD BALANCING =============== 43599.3 LDB: =============== DONE WITH MIGRATION ================ 43599.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43599.6 LDB: Largest compute 145 load 0.040910 is 13.7% of average load 0.298036 LDB: Average compute 0.010174 is 3.4% of average load 0.298036 LDB: TIME 43599.6 LOAD: AVG 0.298036 MAX 0.321102 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43599.6 LOAD: AVG 0.298036 MAX 0.321102 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43599.6 LOAD: AVG 0.298036 MAX 0.314041 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43599.6 LDB: =============== DONE WITH MIGRATION ================ 43599.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47613000 -42.3025 36.3789 46.4245 36.3789 -408.405 369.306 46.4245 369.306 -445.195 GPRESSURE: 47613000 -145.228 93.3127 84.6526 96.7231 -177.649 361.114 125.113 338.029 -478.651 PRESSAVG: 47613000 -2.77505 -12.3637 22.481 -12.3637 2.6801 19.7998 22.481 19.7998 13.3572 GPRESSAVG: 47613000 -2.44517 -12.3831 23.2515 -15.3818 0.861181 18.9347 23.4899 20.3711 13.8545 TIMING: 47613000 CPU: 43599.8, 0.00840416/step Wall: 43599.8, 0.00840416/step, 5.57243 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47613000 1938.2708 10531.7940 6919.4669 86.4538 -67632.9897 -735.4835 0.0000 0.0000 21991.3962 -26901.0916 310.8195 -48892.4877 -26730.0057 311.2819 -298.6342 -267.1764 311885.8317 4.4207 4.0902 PRESSURE: 47613500 -839.944 -266.889 452.614 -266.889 -155.817 26.0783 452.614 26.0783 -223.58 GPRESSURE: 47613500 -728.873 -381.622 300.228 -297.169 -262.165 178.15 505.732 -99.673 -174.678 PRESSAVG: 47613500 -42.8912 -5.75087 -14.0432 -5.75087 33.5474 4.48989 -14.0432 4.48989 -13.6949 GPRESSAVG: 47613500 -42.1219 -5.58748 -14.5353 -4.64819 34.106 3.49747 -12.7862 4.66292 -13.5087 TIMING: 47613500 CPU: 43604, 0.00839136/step Wall: 43604, 0.00839136/step, 5.56277 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47613500 1896.8835 10222.4843 6914.7086 84.0008 -67944.1539 -496.4949 0.0000 0.0000 22108.9167 -27213.6549 312.4805 -49322.5717 -27037.5231 311.3535 -406.4469 -388.5720 311524.7510 -7.6796 -7.1748 PRESSURE: 47614000 364.164 -4.81901 111.179 -4.81901 -113.681 190.477 111.179 190.477 466.545 GPRESSURE: 47614000 497.993 95.8757 121.898 -20.0899 -134.804 82.3796 36.9013 -3.54297 393.057 PRESSAVG: 47614000 5.9561 -54.607 -82.545 -54.607 15.5446 30.7619 -82.545 30.7619 11.547 GPRESSAVG: 47614000 5.21525 -54.2629 -84.2472 -56.2821 16.5684 31.1061 -82.8722 30.2448 10.6693 TIMING: 47614000 CPU: 43608.2, 0.00844043/step Wall: 43608.2, 0.00844043/step, 5.59413 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47614000 1854.6655 10309.3268 6888.4776 96.0514 -67798.0737 -531.5316 0.0000 0.0000 21930.6577 -27250.4263 309.9611 -49181.0840 -27084.6403 310.2371 239.0093 252.0820 311294.1944 11.0159 10.8177 LDB: ============= START OF LOAD BALANCING ============== 43612.7 LDB: ============== END OF LOAD BALANCING =============== 43612.7 LDB: =============== DONE WITH MIGRATION ================ 43612.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43613.1 LDB: Largest compute 140 load 0.042951 is 14.4% of average load 0.299152 LDB: Average compute 0.010201 is 3.4% of average load 0.299152 LDB: TIME 43613.1 LOAD: AVG 0.299152 MAX 0.328536 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43613.1 LOAD: AVG 0.299152 MAX 0.328536 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43613.1 LOAD: AVG 0.299152 MAX 0.315511 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43613.1 LDB: =============== DONE WITH MIGRATION ================ 43613.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47614500 -221.855 263.441 -249.246 263.441 -699.899 371.461 -249.246 371.461 238.445 GPRESSURE: 47614500 -42.4686 196.82 -4.86096 261.989 -774.745 408.567 -423.308 535.508 182.931 PRESSAVG: 47614500 87.9365 -77.5142 22.9354 -77.5142 -62.8326 -12.2318 22.9354 -12.2318 4.54243 GPRESSAVG: 47614500 89.4861 -79.3878 24.3437 -77.2595 -61.5088 -11.2761 22.6605 -10.9132 4.9026 TIMING: 47614500 CPU: 43612.5, 0.00842444/step Wall: 43612.5, 0.00842444/step, 5.58236 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47614500 1890.5813 10414.6376 6927.8939 87.9168 -67704.2882 -692.7038 0.0000 0.0000 21950.6314 -27125.3309 310.2434 -49075.9623 -26949.3642 310.9781 -227.7696 -211.4276 311498.4335 9.8821 10.9600 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 221.128 211.966 -518.581 211.966 -366.781 -425.09 -518.581 -425.09 -99.3981 GPRESSURE: 47615000 49.5333 193.49 -471.895 -0.013081 -232.752 -522.53 -362.8 -434.749 -31.2706 PRESSAVG: 47615000 31.7461 16.5186 -94.6149 16.5186 -30.8169 -6.46695 -94.6149 -6.46695 -13.453 GPRESSAVG: 47615000 28.113 17.7554 -94.6854 14.3691 -29.7233 -5.15186 -95.4817 -7.47152 -12.9799 TIMING: 47615000 CPU: 43616.7, 0.00844895/step Wall: 43616.7, 0.00844895/step, 5.59743 hours remaining, 3875.500000 MB of memory 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 1870.8687 10462.9845 6885.6465 79.8251 -67753.9063 -661.5990 0.0000 0.0000 21900.5363 -27215.6441 309.5353 -49116.1805 -27041.9960 311.4660 -81.6838 -71.4965 311559.2496 -4.1746 -4.8634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47615000 PRESSURE: 47615500 214.709 -108.14 295.889 -108.14 -556.943 -158.17 295.889 -158.17 513.441 GPRESSURE: 47615500 119.102 -99.6909 221.357 -29.2906 -453.082 -145.036 349.193 -180.1 524.788 PRESSAVG: 47615500 43.9457 -14.8142 -5.94135 -14.8142 -37.4158 14.4014 -5.94135 14.4014 -4.32281 GPRESSAVG: 47615500 45.0768 -15.7432 -5.34024 -12.567 -37.5635 12.2804 -4.85023 14.4257 -4.632 TIMING: 47615500 CPU: 43620.9, 0.00840888/step Wall: 43620.9, 0.00840888/step, 5.56971 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47615500 1868.9123 10493.2280 6929.4388 81.1500 -67732.5783 -584.6358 0.0000 0.0000 21852.2715 -27092.2134 308.8532 -48944.4849 -26918.8194 310.3451 57.0693 63.6027 312130.8298 0.7357 0.9604 LDB: ============= START OF LOAD BALANCING ============== 43626.2 LDB: ============== END OF LOAD BALANCING =============== 43626.2 LDB: =============== DONE WITH MIGRATION ================ 43626.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43626.6 LDB: Largest compute 140 load 0.043786 is 14.6% of average load 0.299414 LDB: Average compute 0.010203 is 3.4% of average load 0.299414 LDB: TIME 43626.6 LOAD: AVG 0.299414 MAX 0.326187 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43626.6 LOAD: AVG 0.299414 MAX 0.326187 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43626.6 LOAD: AVG 0.299414 MAX 0.315868 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43626.6 LDB: =============== DONE WITH MIGRATION ================ 43626.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47616000 77.9035 90.2164 388.969 90.2164 -688.092 -244.369 388.969 -244.369 -347.276 GPRESSURE: 47616000 191.787 51.5098 498.263 158.737 -649.064 -112.881 127.379 -228.951 -418.762 PRESSAVG: 47616000 -25.3159 2.56866 -24.3039 2.56866 10.9051 -14.0411 -24.3039 -14.0411 -5.30409 GPRESSAVG: 47616000 -25.028 3.01476 -25.8852 1.86901 11.3986 -14.7853 -25.0804 -14.3307 -4.98276 TIMING: 47616000 CPU: 43625.1, 0.00844049/step Wall: 43625.1, 0.00844049/step, 5.58948 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47616000 1873.2465 10465.4212 6838.7383 89.0503 -67700.6824 -554.6553 0.0000 0.0000 21937.9194 -27050.9620 310.0637 -48988.8814 -26878.8533 310.7319 -319.1547 -292.0131 312561.8219 -6.5716 -6.2040 PRESSURE: 47616500 -262.619 -291.914 -106.806 -291.914 -478.642 72.1613 -106.806 72.1613 403.726 GPRESSURE: 47616500 -51.6201 -450.514 -9.61767 -259.619 -450.178 -24.1818 -151.674 -51.0013 191.863 PRESSAVG: 47616500 54.1022 -19.4417 -51.8798 -19.4417 -36.9059 31.2713 -51.8798 31.2713 6.58907 GPRESSAVG: 47616500 53.2181 -20.6339 -51.1875 -18.3465 -34.6416 30.8987 -52.4189 29.3806 5.60449 TIMING: 47616500 CPU: 43629.3, 0.00847461/step Wall: 43629.3, 0.00847461/step, 5.6109 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47616500 1931.3347 10291.6329 6832.9898 92.3512 -67852.0169 -505.6190 0.0000 0.0000 21816.4133 -27392.9140 308.3464 -49209.3273 -27222.9124 310.0355 -112.5113 -103.3115 311636.0718 7.9285 8.0603 PRESSURE: 47617000 -259.068 -187.049 309.146 -187.049 282.295 -188.666 309.146 -188.666 -204.989 GPRESSURE: 47617000 -201.812 -230.236 385.394 -205.352 239.053 -148.437 74.8024 -69.8007 -104.353 PRESSAVG: 47617000 5.73052 7.61794 -23.8319 7.61794 -31.1169 89.3834 -23.8319 89.3834 3.7143 GPRESSAVG: 47617000 6.19123 8.50235 -25.2293 7.33499 -30.4362 90.2348 -23.7199 88.1877 4.38429 TIMING: 47617000 CPU: 43633.6, 0.00847509/step Wall: 43633.6, 0.00847509/step, 5.61004 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47617000 1882.7824 10275.2811 6858.1740 87.2735 -68004.4829 -382.6665 0.0000 0.0000 21902.0701 -27381.5683 309.5570 -49283.6384 -27210.7782 309.4103 -60.5873 -22.3705 310879.4032 -7.2240 -6.6202 PRESSURE: 47617500 1022.94 -98.7004 346.397 -98.7004 421.274 -236.698 346.397 -236.698 448.989 GPRESSURE: 47617500 955.286 87.0282 346.371 -2.9028 583.266 -152.794 177.343 -227.642 324.053 PRESSAVG: 47617500 57.086 -17.8444 -63.1506 -17.8444 -41.4953 36.7603 -63.1506 36.7603 40.4879 GPRESSAVG: 47617500 58.1062 -19.1638 -62.4682 -15.6272 -39.8662 35.8166 -63.4369 37.3791 39.8836 TIMING: 47617500 CPU: 43637.8, 0.00848826/step Wall: 43637.8, 0.00848826/step, 5.61758 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47617500 1883.0985 10402.5829 6838.5724 91.7683 -68075.8846 -325.3883 0.0000 0.0000 21996.7169 -27188.5339 310.8947 -49185.2508 -27018.9707 309.9756 631.0666 620.8685 311552.3695 18.6929 19.3745 LDB: ============= START OF LOAD BALANCING ============== 43639.8 LDB: ============== END OF LOAD BALANCING =============== 43639.8 LDB: =============== DONE WITH MIGRATION ================ 43639.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43640.1 LDB: Largest compute 140 load 0.043960 is 14.7% of average load 0.298867 LDB: Average compute 0.010196 is 3.4% of average load 0.298867 LDB: TIME 43640.1 LOAD: AVG 0.298867 MAX 0.324794 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43640.1 LOAD: AVG 0.298867 MAX 0.324794 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43640.2 LOAD: AVG 0.298867 MAX 0.315279 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43640.2 LDB: =============== DONE WITH MIGRATION ================ 43640.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47618000 -93.2929 344.873 -22.9317 344.873 162.607 -429.533 -22.9317 -429.533 432.791 GPRESSURE: 47618000 -45.1225 374.987 -108.659 274.455 278.257 -518.715 122.69 -505.753 328.526 PRESSAVG: 47618000 -38.4712 20.4633 -89.1883 20.4633 39.7405 -15.4692 -89.1883 -15.4692 11.8369 GPRESSAVG: 47618000 -39.4567 20.227 -88.0772 21.0107 41.7978 -15.2438 -86.833 -17.1491 9.96715 TIMING: 47618000 CPU: 43642.1, 0.00846584/step Wall: 43642.1, 0.00846584/step, 5.60156 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47618000 1916.2575 10353.6088 6859.6956 86.2534 -67872.9687 -698.6512 0.0000 0.0000 21844.7697 -27511.0348 308.7472 -49355.8046 -27337.0588 309.7237 167.3683 187.2205 310671.9695 4.3687 4.1028 PRESSURE: 47618500 708.108 -261.516 -160.651 -261.516 1246.27 149.665 -160.651 149.665 404.775 GPRESSURE: 47618500 918.886 -198.112 -177.134 -309.147 1013.99 330.226 -216.611 -46.7661 430.234 PRESSAVG: 47618500 27.8997 -51.9752 -15.5241 -51.9752 6.84106 36.9249 -15.5241 36.9249 -36.0823 GPRESSAVG: 47618500 27.9274 -52.7085 -12.7798 -50.5079 5.40136 38.589 -17.1993 36.9531 -36.8149 TIMING: 47618500 CPU: 43646.3, 0.00840779/step Wall: 43646.3, 0.00840779/step, 5.56199 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47618500 1861.4912 10315.4518 6848.9150 82.5850 -68165.4305 -354.3817 0.0000 0.0000 21968.5954 -27442.7737 310.4973 -49411.3692 -27263.4560 309.9000 786.3828 787.7047 310787.5941 -0.4472 -1.1621 PRESSURE: 47619000 -84.0895 170.114 155.378 170.114 -416.184 -45.9954 155.378 -45.9954 330.018 GPRESSURE: 47619000 -151.814 174.399 193.309 130.273 -342.684 -102.591 -95.9716 122.451 380.208 PRESSAVG: 47619000 -9.37805 -3.63931 -43.0931 -3.63931 -2.77315 -53.2172 -43.0931 -53.2172 7.88856 GPRESSAVG: 47619000 -9.09866 -5.00698 -42.4034 -4.72655 -4.27094 -53.7919 -45.0403 -52.6738 9.54232 TIMING: 47619000 CPU: 43650.5, 0.00844098/step Wall: 43650.5, 0.00844099/step, 5.58277 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47619000 1868.3427 10346.1719 6854.8275 79.3981 -67572.1710 -753.6022 0.0000 0.0000 21889.4528 -27287.5801 309.3787 -49177.0329 -27124.2534 309.8171 -56.7518 -38.0965 311359.7007 -1.4209 -1.2758 LDB: ============= START OF LOAD BALANCING ============== 43653.3 LDB: ============== END OF LOAD BALANCING =============== 43653.3 LDB: =============== DONE WITH MIGRATION ================ 43653.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43653.6 LDB: Largest compute 1414 load 0.043041 is 14.3% of average load 0.300325 LDB: Average compute 0.010219 is 3.4% of average load 0.300325 LDB: TIME 43653.6 LOAD: AVG 0.300325 MAX 0.325646 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43653.6 LOAD: AVG 0.300325 MAX 0.325646 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43653.6 LOAD: AVG 0.300325 MAX 0.316743 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43653.7 LDB: =============== DONE WITH MIGRATION ================ 43653.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47619500 -559.036 19.0727 -125.311 19.0727 -466.193 16.2116 -125.311 16.2116 -107.519 GPRESSURE: 47619500 -499.549 109.54 78.9012 -91.0852 -252.685 114.75 -156.737 138.251 -308.887 PRESSAVG: 47619500 13.06 7.91155 1.34487 7.91155 16.9554 67.4548 1.34487 67.4548 2.49138 GPRESSAVG: 47619500 13.4671 6.38361 1.33732 8.71475 17.2999 69.0321 2.75513 67.803 0.13995 TIMING: 47619500 CPU: 43654.7, 0.00847322/step Wall: 43654.7, 0.00847322/step, 5.60291 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47619500 1943.8385 10404.4011 6853.4683 86.0800 -67906.9718 -596.4684 0.0000 0.0000 21988.0262 -27227.6262 310.7719 -49215.6523 -27063.1728 309.5256 -377.5826 -353.7068 312753.7112 10.8356 10.3023 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 -1.77703 255.185 -98.8756 255.185 -179.165 -210.905 -98.8756 -210.905 -412.545 GPRESSURE: 47620000 -17.5091 492.986 -56.6575 126.332 -276.07 -499.018 15.789 -31.3836 -287.164 PRESSAVG: 47620000 -4.13578 26.7296 -16.9727 26.7296 19.6922 -26.9912 -16.9727 -26.9912 -7.76689 GPRESSAVG: 47620000 -5.5391 26.7674 -16.8802 27.5617 20.9263 -29.0948 -15.6387 -29.7555 -8.36362 TIMING: 47620000 CPU: 43659, 0.00850118/step Wall: 43659, 0.00850118/step, 5.62022 hours remaining, 3875.500000 MB of memory 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 1894.8741 10317.1108 6828.8247 78.7872 -67950.4976 -529.0943 0.0000 0.0000 22018.3202 -27341.6749 311.2001 -49359.9951 -27161.9981 311.0770 -197.8292 -193.5811 310797.5478 2.5965 2.3412 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47620000 PRESSURE: 47620500 37.0378 318.438 -235.677 318.438 -402.89 288.402 -235.677 288.402 -36.6672 GPRESSURE: 47620500 -4.67628 194.242 -327.844 232.598 -360.551 421.919 -189.874 105.518 -16.853 PRESSAVG: 47620500 25.6616 -85.9211 -7.48381 -85.9211 -1.34499 -39.5005 -7.48381 -39.5005 23.73 GPRESSAVG: 47620500 24.9861 -85.5019 -4.66525 -86.6567 -4.09572 -39.2561 -7.41749 -37.6859 24.3344 TIMING: 47620500 CPU: 43663.2, 0.00847136/step Wall: 43663.2, 0.00847136/step, 5.59934 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47620500 1911.9811 10287.7988 6879.4934 82.7145 -68013.3149 -621.0273 0.0000 0.0000 21912.2563 -27560.0981 309.7010 -49472.3544 -27391.3291 309.6143 -134.1732 -127.3601 311065.1907 16.0155 15.0749 LDB: ============= START OF LOAD BALANCING ============== 43666.9 LDB: ============== END OF LOAD BALANCING =============== 43666.9 LDB: =============== DONE WITH MIGRATION ================ 43666.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43667.2 LDB: Largest compute 87 load 0.044534 is 14.8% of average load 0.300171 LDB: Average compute 0.010231 is 3.4% of average load 0.300171 LDB: TIME 43667.2 LOAD: AVG 0.300171 MAX 0.321621 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43667.2 LOAD: AVG 0.300171 MAX 0.321621 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43667.2 LOAD: AVG 0.300171 MAX 0.316648 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43667.2 LDB: =============== DONE WITH MIGRATION ================ 43667.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47621000 271.626 -283.34 -59.1919 -283.34 71.1807 200.357 -59.1919 200.357 391.121 GPRESSURE: 47621000 287.921 -249.112 25.688 -194.267 75.904 209.957 -106.208 -137.837 447.491 PRESSAVG: 47621000 91.2977 20.6325 14.1426 20.6325 -61.1374 -73.7377 14.1426 -73.7377 15.8298 GPRESSAVG: 47621000 91.5316 20.2942 13.6475 21.7162 -59.5041 -73.5191 14.134 -73.3103 14.9438 TIMING: 47621000 CPU: 43667.4, 0.00847768/step Wall: 43667.4, 0.00847768/step, 5.60233 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47621000 1847.9076 10354.0311 6881.4444 84.8359 -67986.4364 -534.5456 0.0000 0.0000 21988.2302 -27364.5328 310.7748 -49352.7630 -27192.6753 308.9741 244.6428 270.4387 310568.3655 15.3300 15.6571 PRESSURE: 47621500 401.114 145.736 -306.129 145.736 103.233 371.012 -306.129 371.012 -1015.41 GPRESSURE: 47621500 311.86 -88.2797 -357.99 206.922 109.483 317.983 -296.561 230.778 -846.178 PRESSAVG: 47621500 27.4236 2.04466 -31.3576 2.04466 -51.9152 -36.2095 -31.3576 -36.2095 9.60592 GPRESSAVG: 47621500 29.1694 2.9795 -31.008 2.47327 -50.5872 -37.7973 -29.889 -37.1004 10.0212 TIMING: 47621500 CPU: 43671.7, 0.00851074/step Wall: 43671.7, 0.00851074/step, 5.623 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47621500 1855.7285 10323.3822 6860.3068 77.8364 -67811.0025 -631.3390 0.0000 0.0000 21821.2214 -27503.8662 308.4143 -49325.0876 -27327.5633 309.4238 -170.3557 -141.6115 312032.1298 -4.9619 -3.7989 PRESSURE: 47622000 50.1961 -203.022 -71.706 -203.022 314.693 42.1035 -71.706 42.1035 -109.103 GPRESSURE: 47622000 115.732 -79.7088 10.0434 -248.105 205.29 195.104 5.4775 52.3125 17.0238 PRESSAVG: 47622000 -14.8203 -20.9997 52.5325 -20.9997 3.92407 27.963 52.5325 27.963 -0.269752 GPRESSAVG: 47622000 -13.7859 -21.4056 51.8608 -22.1931 0.892803 26.977 50.961 27.9188 -1.38626 TIMING: 47622000 CPU: 43676, 0.00850428/step Wall: 43676, 0.00850428/step, 5.61755 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47622000 1857.9169 10411.3931 6917.6264 92.5940 -67901.8826 -605.6906 0.0000 0.0000 22011.8178 -27216.2249 311.1082 -49228.0427 -27045.3330 310.0998 85.2619 112.6821 309999.1130 -3.7220 -4.7598 LDB: ============= START OF LOAD BALANCING ============== 43680.5 LDB: ============== END OF LOAD BALANCING =============== 43680.5 LDB: =============== DONE WITH MIGRATION ================ 43680.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43680.8 LDB: Largest compute 1260 load 0.043936 is 14.7% of average load 0.298959 LDB: Average compute 0.010231 is 3.4% of average load 0.298959 LDB: TIME 43680.8 LOAD: AVG 0.298959 MAX 0.324343 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43680.8 LOAD: AVG 0.298959 MAX 0.324343 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43680.8 LOAD: AVG 0.298959 MAX 0.315082 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43680.8 LDB: =============== DONE WITH MIGRATION ================ 43680.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47622500 -438.366 436.872 12.8529 436.872 -953.22 280.303 12.8529 280.303 -164.914 GPRESSURE: 47622500 -304.264 243.515 -110.798 446.973 -853.026 206.005 34.5934 92.7461 -243.788 PRESSAVG: 47622500 30.1626 -0.592919 5.9356 -0.592919 -59.7287 68.0837 5.9356 68.0837 29.0142 GPRESSAVG: 47622500 29.7568 0.64326 6.04233 -0.392086 -59.9163 67.1811 8.67174 68.6531 26.1868 TIMING: 47622500 CPU: 43680.2, 0.0085143/step Wall: 43680.2, 0.0085143/step, 5.62299 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47622500 1856.5132 10239.4564 6874.5568 86.3890 -67565.5796 -836.5607 0.0000 0.0000 22073.4541 -27271.7707 311.9793 -49345.2248 -27088.2994 310.0782 -518.8334 -467.0258 311412.9688 -0.1840 -1.3242 PRESSURE: 47623000 672.019 302.672 -82.6256 302.672 -86.391 -37.1655 -82.6256 -37.1655 -23.9176 GPRESSURE: 47623000 443.223 250.263 47.4535 291.75 -0.935307 -70.6301 -244.484 46.5393 164.413 PRESSAVG: 47623000 -9.37845 51.9148 -22.7343 51.9148 -14.3019 12.2925 -22.7343 12.2925 20.2849 GPRESSAVG: 47623000 -8.97043 53.893 -23.487 50.9766 -14.2422 13.4008 -22.3181 10.4461 18.7283 TIMING: 47623000 CPU: 43684.4, 0.00842059/step Wall: 43684.4, 0.00842059/step, 5.55993 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47623000 1840.7569 10318.4014 6931.7473 86.0272 -68112.9149 -500.7457 0.0000 0.0000 22135.3799 -27301.3479 312.8546 -49436.7278 -27131.4671 311.2396 187.2370 202.2336 311118.2189 -1.1318 -1.4948 PRESSURE: 47623500 -61.5404 190.009 -33.8686 190.009 -335.454 -88.4672 -33.8686 -88.4672 -278.063 GPRESSURE: 47623500 -80.5721 225.485 -242.103 86.073 -429.531 23.6221 30.462 -113.32 -167.257 PRESSAVG: 47623500 18.2709 4.38984 -8.37306 4.38984 -37.6007 -5.67567 -8.37306 -5.67567 -21.4112 GPRESSAVG: 47623500 16.453 3.53059 -7.57191 3.25106 -35.8768 -7.05012 -9.24762 -3.01015 -20.2256 TIMING: 47623500 CPU: 43688.6, 0.00840379/step Wall: 43688.6, 0.00840379/step, 5.54767 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47623500 1883.2003 10368.1632 6894.7602 88.6796 -67721.7732 -749.9358 0.0000 0.0000 21821.9182 -27414.9874 308.4242 -49236.9056 -27237.7847 310.2442 -225.0194 -225.7866 312050.0905 -13.5803 -13.2165 LDB: ============= START OF LOAD BALANCING ============== 43694 LDB: ============== END OF LOAD BALANCING =============== 43694 LDB: =============== DONE WITH MIGRATION ================ 43694 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43694.3 LDB: Largest compute 1260 load 0.044108 is 14.7% of average load 0.299549 LDB: Average compute 0.010228 is 3.4% of average load 0.299549 LDB: TIME 43694.3 LOAD: AVG 0.299549 MAX 0.320795 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43694.3 LOAD: AVG 0.299549 MAX 0.320795 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43694.3 LOAD: AVG 0.299549 MAX 0.315877 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43694.3 LDB: =============== DONE WITH MIGRATION ================ 43694.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47624000 667.182 313.836 122.754 313.836 208.155 194.012 122.754 194.012 441.885 GPRESSURE: 47624000 854.96 150.001 187.403 47.0387 277.299 167.194 62.7094 279.64 259.145 PRESSAVG: 47624000 66.2253 50.1692 -51.3219 50.1692 -3.47446 -5.9732 -51.3219 -5.9732 12.9676 GPRESSAVG: 47624000 67.9674 51.1534 -52.7879 48.5373 -3.67167 -2.94023 -52.5245 -9.79691 12.4376 TIMING: 47624000 CPU: 43692.8, 0.00842889/step Wall: 43692.8, 0.00842889/step, 5.56307 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47624000 1802.5551 10315.3869 6858.8348 99.4691 -67804.1548 -581.2240 0.0000 0.0000 22087.1113 -27222.0217 312.1723 -49309.1330 -27047.9507 309.6132 439.0739 463.8013 311529.1086 25.2395 25.5778 PRESSURE: 47624500 573.11 -79.5977 87.7939 -79.5977 808.07 -182.401 87.7939 -182.401 -394.271 GPRESSURE: 47624500 619.83 -130.305 43.2159 -111.902 713.252 -104.267 190.018 -199.45 -284.885 PRESSAVG: 47624500 53.3009 -8.06911 16.4888 -8.06911 -77.5534 -22.6954 16.4888 -22.6954 -0.10267 GPRESSAVG: 47624500 53.5692 -8.56046 16.7443 -8.24367 -76.4521 -23.0363 18.1819 -20.7613 2.06393 TIMING: 47624500 CPU: 43697, 0.00842176/step Wall: 43697, 0.00842176/step, 5.55719 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47624500 1928.9127 10358.2596 6828.9341 92.7950 -67879.5816 -581.9179 0.0000 0.0000 22082.7734 -27169.8248 312.1110 -49252.5982 -27004.6881 309.8096 328.9698 349.3992 311411.6499 -8.1184 -6.9397 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 -201.948 -228.404 371.057 -228.404 -298.273 281.783 371.057 281.783 -191.291 GPRESSURE: 47625000 -190.561 -374.922 370.364 -333.626 -241.48 171.81 200.393 298.338 -207.507 PRESSAVG: 47625000 24.3647 17.7184 3.9809 17.7184 -35.9492 10.5914 3.9809 10.5914 20.5378 GPRESSAVG: 47625000 25.1746 15.7147 6.31599 18.6196 -37.6471 11.1604 2.75537 12.3389 19.6564 TIMING: 47625000 CPU: 43701.3, 0.00841533/step Wall: 43701.3, 0.00841533/step, 5.55178 hours remaining, 3875.500000 MB of memory 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 1827.6632 10343.2540 6895.5651 84.0530 -67803.7856 -589.3950 0.0000 0.0000 22127.8420 -27114.8034 312.7480 -49242.6454 -26942.7256 311.0719 -230.5038 -213.1826 310519.3586 2.9844 2.3947 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47625000 PRESSURE: 47625500 60.9486 240.816 15.1042 240.816 -418.76 90.6637 15.1042 90.6637 -242.119 GPRESSURE: 47625500 134.016 169.113 24.957 276.077 -467.679 94.6674 65.218 162.217 -235.887 PRESSAVG: 47625500 0.971724 34.606 14.0569 34.606 33.6678 39.2329 14.0569 39.2329 0.420894 GPRESSAVG: 47625500 -0.337677 35.2199 15.3724 36.2259 34.2572 37.5328 16.1201 38.9155 -0.883102 TIMING: 47625500 CPU: 43705.5, 0.00840228/step Wall: 43705.5, 0.00840228/step, 5.54201 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47625500 1858.6187 10465.6720 6848.2462 75.6383 -67961.9812 -401.2396 0.0000 0.0000 22063.3348 -27051.7108 311.8363 -49115.0456 -26872.5418 311.5793 -199.9766 -189.8500 311097.0988 11.6868 11.0121 LDB: ============= START OF LOAD BALANCING ============== 43707.4 LDB: ============== END OF LOAD BALANCING =============== 43707.4 LDB: =============== DONE WITH MIGRATION ================ 43707.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43707.8 LDB: Largest compute 3238 load 0.045237 is 15.1% of average load 0.299867 LDB: Average compute 0.010222 is 3.4% of average load 0.299867 LDB: TIME 43707.8 LOAD: AVG 0.299867 MAX 0.324006 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43707.8 LOAD: AVG 0.299867 MAX 0.324006 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43707.8 LOAD: AVG 0.299867 MAX 0.315969 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43707.8 LDB: =============== DONE WITH MIGRATION ================ 43707.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47626000 180.448 -390.826 -203.05 -390.826 255.466 -40.2361 -203.05 -40.2361 -20.6835 GPRESSURE: 47626000 197.733 -407.057 -180.176 -336.348 201.591 -102.884 -466.845 -117.347 69.736 PRESSAVG: 47626000 13.4528 -55.9205 -76.2869 -55.9205 60.272 -15.6033 -76.2869 -15.6033 28.3309 GPRESSAVG: 47626000 13.2062 -53.8112 -76.5178 -56.9836 60.5669 -14.1945 -78.9783 -14.1012 27.3998 TIMING: 47626000 CPU: 43709.7, 0.00844347/step Wall: 43709.7, 0.00844347/step, 5.568 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47626000 1878.6069 10247.1806 6855.0363 81.2895 -67602.1246 -662.0484 0.0000 0.0000 21978.8418 -27223.2178 310.6421 -49202.0596 -27050.4031 311.9317 138.4099 156.3533 311149.4268 34.0185 33.7243 PRESSURE: 47626500 -359.111 313.247 -207.211 313.247 -251.685 -60.5 -207.211 -60.5 -159.974 GPRESSURE: 47626500 -254.448 154.319 -244.076 383.699 -320.212 -169.722 -293.756 -41.5953 -178.266 PRESSAVG: 47626500 12.8848 -28.3527 -29.4605 -28.3527 -28.1219 5.12639 -29.4605 5.12639 -10.6404 GPRESSAVG: 47626500 12.9684 -30.0281 -32.0856 -29.9265 -29.6108 5.54251 -26.5717 3.50692 -11.7103 TIMING: 47626500 CPU: 43713.9, 0.00845079/step Wall: 43713.9, 0.00845079/step, 5.57165 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47626500 1851.3255 10326.5183 6872.8812 97.3541 -67519.2072 -797.6824 0.0000 0.0000 21947.2743 -27221.5362 310.1959 -49168.8105 -27043.1860 310.7960 -256.9230 -250.9752 312411.5029 -8.6258 -9.4509 PRESSURE: 47627000 53.0246 47.3654 -105.289 47.3654 -182.865 -0.307992 -105.289 -0.307992 -118.329 GPRESSURE: 47627000 93.1278 -55.9166 -148.206 219.27 -87.3188 113.411 -238.405 -141.376 -249.13 PRESSAVG: 47627000 -17.0865 -4.8309 -42.9912 -4.8309 -23.7182 1.86371 -42.9912 1.86371 13.3926 GPRESSAVG: 47627000 -17.9893 -5.8145 -42.1161 -3.38529 -24.5084 0.150469 -39.4879 3.1298 14.2301 TIMING: 47627000 CPU: 43718.1, 0.008463/step Wall: 43718.1, 0.008463/step, 5.57852 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47627000 1888.7136 10429.4091 6843.2965 82.1670 -67918.9312 -497.9064 0.0000 0.0000 22123.0524 -27050.1991 312.6803 -49173.2515 -26874.9372 310.7915 -82.7230 -81.1071 311588.0242 -9.1374 -9.4225 LDB: ============= START OF LOAD BALANCING ============== 43720.9 LDB: ============== END OF LOAD BALANCING =============== 43720.9 LDB: =============== DONE WITH MIGRATION ================ 43720.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43721.3 LDB: Largest compute 1260 load 0.043736 is 14.6% of average load 0.299522 LDB: Average compute 0.010231 is 3.4% of average load 0.299522 LDB: TIME 43721.3 LOAD: AVG 0.299522 MAX 0.32298 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43721.3 LOAD: AVG 0.299522 MAX 0.32298 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43721.3 LOAD: AVG 0.299522 MAX 0.315809 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43721.3 LDB: =============== DONE WITH MIGRATION ================ 43721.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47627500 175.607 22.5717 90.8099 22.5717 -247.011 -109.991 90.8099 -109.991 163.599 GPRESSURE: 47627500 427.406 -125.472 32.6687 4.35208 -330.904 -210.735 233.141 -259.231 70.7804 PRESSAVG: 47627500 33.1276 -45.4591 14.9715 -45.4591 -57.5599 -38.1293 14.9715 -38.1293 20.3815 GPRESSAVG: 47627500 31.3085 -46.7392 14.8732 -46.7468 -56.2994 -35.5261 14.954 -39.7743 21.2389 TIMING: 47627500 CPU: 43722.3, 0.00841791/step Wall: 43722.3, 0.00841791/step, 5.54764 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47627500 1864.8332 10389.1337 6893.4200 75.2886 -67682.2787 -630.5773 0.0000 0.0000 21989.5715 -27100.6090 310.7937 -49090.1805 -26928.7421 311.4042 30.7314 55.7609 311061.3206 -1.3503 -1.2507 PRESSURE: 47628000 667.764 -217.732 -568.836 -217.732 -371.635 281.904 -568.836 281.904 -115.278 GPRESSURE: 47628000 565.111 -234.837 -476.281 -181.083 -272.338 329.947 -692.842 306.026 -21.2575 PRESSAVG: 47628000 32.8084 -69.1893 71.5791 -69.1893 -40.4592 -81.5228 71.5791 -81.5228 -67.7852 GPRESSAVG: 47628000 31.5935 -68.367 72.1714 -70.3531 -40.7342 -82.4501 71.76 -80.3305 -67.2611 TIMING: 47628000 CPU: 43726.6, 0.00846489/step Wall: 43726.6, 0.00846489/step, 5.57742 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47628000 1867.6041 10309.0343 6849.5355 86.8982 -67309.8811 -884.9063 0.0000 0.0000 21975.7140 -27106.0013 310.5979 -49081.7153 -26937.3432 310.5535 60.2837 90.5051 311656.2421 -25.1453 -25.4672 PRESSURE: 47628500 209.487 -29.1164 181.695 -29.1164 -25.7698 -382.833 181.695 -382.833 -407.873 GPRESSURE: 47628500 77.0795 -117.329 188.764 -24.3755 75.3143 -423.241 198.624 -300.865 -318.687 PRESSAVG: 47628500 -10.4547 11.4375 30.7118 11.4375 16.4383 1.75805 30.7118 1.75805 35.4487 GPRESSAVG: 47628500 -11.2518 12.153 29.7584 10.1204 16.9237 2.81017 31.4793 3.28468 36.6416 TIMING: 47628500 CPU: 43730.8, 0.00845109/step Wall: 43730.8, 0.00845109/step, 5.56716 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47628500 1874.0013 10311.4240 6874.3234 83.7994 -67876.9781 -477.6302 0.0000 0.0000 22224.9296 -26986.1305 314.1202 -49211.0601 -26810.3626 310.8710 -74.7188 -55.4312 311024.2103 13.8108 14.1045 LDB: ============= START OF LOAD BALANCING ============== 43734.5 LDB: ============== END OF LOAD BALANCING =============== 43734.5 LDB: =============== DONE WITH MIGRATION ================ 43734.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43734.8 LDB: Largest compute 1480 load 0.044112 is 14.7% of average load 0.299703 LDB: Average compute 0.010232 is 3.4% of average load 0.299703 LDB: TIME 43734.8 LOAD: AVG 0.299703 MAX 0.325708 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43734.8 LOAD: AVG 0.299703 MAX 0.325708 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43734.8 LOAD: AVG 0.299703 MAX 0.316098 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43734.8 LDB: =============== DONE WITH MIGRATION ================ 43734.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47629000 -425.026 172.732 -304.197 172.732 64.2542 21.1919 -304.197 21.1919 34.3016 GPRESSURE: 47629000 -414.724 210.319 -378.496 179.331 111.635 -34.6329 -104.456 118.718 103.666 PRESSAVG: 47629000 15.0939 15.8079 16.7939 15.8079 -36.9633 29.7255 16.7939 29.7255 8.67023 GPRESSAVG: 47629000 15.1625 16.0497 16.2821 17.1169 -36.1318 27.5092 16.2957 29.2172 8.35815 TIMING: 47629000 CPU: 43735, 0.00847342/step Wall: 43735, 0.00847342/step, 5.58069 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47629000 1912.4938 10484.0343 6897.7252 72.5714 -67758.3275 -566.3404 0.0000 0.0000 22122.9013 -26834.9419 312.6782 -48957.8432 -26666.9853 312.6867 -108.8234 -66.4746 311236.0950 -4.3997 -4.2037 PRESSURE: 47629500 -498.88 -61.5809 -160.985 -61.5809 195.035 131.882 -160.985 131.882 138.535 GPRESSURE: 47629500 -462.086 52.9646 48.211 -116.122 201.817 152.042 -264.662 74.16 145.555 PRESSAVG: 47629500 -34.6941 56.4491 -73.1082 56.4491 -34.5997 26.3522 -73.1082 26.3522 13.5237 GPRESSAVG: 47629500 -34.4435 55.0215 -71.401 57.46 -35.8579 26.5664 -74.0984 25.8476 12.377 TIMING: 47629500 CPU: 43739.2, 0.00841055/step Wall: 43739.2, 0.00841055/step, 5.53812 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47629500 1862.5799 10393.3896 6812.4830 80.6225 -67691.2145 -702.2780 0.0000 0.0000 22075.0427 -27169.3749 312.0018 -49244.4176 -26994.9031 312.1873 -55.1035 -38.2383 310017.7680 -18.5900 -19.3082 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 -363.596 -210.075 55.0795 -210.075 752.903 -202.461 55.0795 -202.461 838.661 GPRESSURE: 47630000 -213.102 -178.49 147.567 -107.181 583.996 -245.726 -37.7919 -164.18 832.344 PRESSAVG: 47630000 32.4159 -12.9091 4.97497 -12.9091 11.3863 -4.4893 4.97497 -4.4893 3.79958 GPRESSAVG: 47630000 32.7837 -12.2763 5.67722 -11.7144 9.43648 -3.38582 4.17656 -3.07642 3.97602 TIMING: 47630000 CPU: 43743.5, 0.00844273/step Wall: 43743.5, 0.00844273/step, 5.55813 hours remaining, 3875.500000 MB of memory 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 1853.3569 10380.9528 6858.2836 78.8808 -68111.1491 -435.0824 0.0000 0.0000 21743.0895 -27631.6680 307.3100 -49374.7574 -27464.1047 310.2881 409.3228 401.0796 310111.4916 15.8672 15.3987 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47630000 LDB: ============= START OF LOAD BALANCING ============== 43748 LDB: ============== END OF LOAD BALANCING =============== 43748 LDB: =============== DONE WITH MIGRATION ================ 43748 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43748.3 LDB: Largest compute 140 load 0.044253 is 14.8% of average load 0.299022 LDB: Average compute 0.010219 is 3.4% of average load 0.299022 LDB: TIME 43748.3 LOAD: AVG 0.299022 MAX 0.323301 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43748.3 LOAD: AVG 0.299022 MAX 0.323301 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43748.3 LOAD: AVG 0.299022 MAX 0.315286 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43748.3 LDB: =============== DONE WITH MIGRATION ================ 43748.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47630500 -514.527 106.088 -17.077 106.088 355.549 309.802 -17.077 309.802 557.847 GPRESSURE: 47630500 -448.166 -52.5063 85.7501 -12.4708 340.027 333.759 -45.5646 333.84 479.302 PRESSAVG: 47630500 -29.4804 -4.03147 -90.7044 -4.03147 -4.0918 -26.3704 -90.7044 -26.3704 41.2035 GPRESSAVG: 47630500 -28.4408 -4.63593 -90.5219 -3.58074 -3.71006 -28.8986 -89.9135 -25.9449 39.5229 TIMING: 47630500 CPU: 43747.7, 0.00843875/step Wall: 43747.7, 0.00843875/step, 5.55434 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47630500 1870.6883 10280.6000 6841.1260 78.7989 -67726.1544 -617.7508 0.0000 0.0000 21815.5328 -27457.1592 308.3339 -49272.6920 -27285.5861 309.5090 132.9566 123.7210 311490.9187 2.5438 2.4574 PRESSURE: 47631000 -290.948 738.648 -61.9484 738.648 272.462 253.612 -61.9484 253.612 -160.548 GPRESSURE: 47631000 -296.89 602.281 -202.356 612.643 265.298 365.395 70.9613 232.198 -86.1951 PRESSAVG: 47631000 -1.70569 27.6936 -73.3985 27.6936 -8.6749 8.43575 -73.3985 8.43575 0.495187 GPRESSAVG: 47631000 -1.37628 27.1733 -74.9463 26.897 -9.28461 6.74357 -72.8395 8.55629 1.48296 TIMING: 47631000 CPU: 43751.9, 0.0084517/step Wall: 43751.9, 0.0084517/step, 5.56169 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47631000 1851.9183 10446.0290 6858.1138 88.4411 -67698.1145 -639.9647 0.0000 0.0000 22079.1686 -27014.4083 312.0601 -49093.5769 -26840.1393 310.2864 -59.6781 -39.2624 311520.2520 -3.2951 -3.0593 PRESSURE: 47631500 -220.669 73.1322 90.4129 73.1322 -513.025 -32.7662 90.4129 -32.7662 -66.2783 GPRESSURE: 47631500 -186.14 78.9423 112.078 35.1592 -433.685 81.2784 -48.6079 -186.206 -110.931 PRESSAVG: 47631500 43.6758 63.8505 -58.6016 63.8505 -72.8815 -15.8305 -58.6016 -15.8305 33.2483 GPRESSAVG: 47631500 42.6818 64.1786 -59.2449 64.8117 -70.1438 -15.7866 -57.1226 -14.7348 32.842 TIMING: 47631500 CPU: 43756.1, 0.00845378/step Wall: 43756.1, 0.00845377/step, 5.56188 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47631500 1901.6770 10344.8225 6922.7196 80.0792 -67850.5819 -645.2803 0.0000 0.0000 22066.2472 -27180.3168 311.8775 -49246.5640 -27012.0990 311.8840 -266.6573 -243.5851 310194.4569 1.3475 1.7933 LDB: ============= START OF LOAD BALANCING ============== 43761.5 LDB: ============== END OF LOAD BALANCING =============== 43761.5 LDB: =============== DONE WITH MIGRATION ================ 43761.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43761.9 LDB: Largest compute 140 load 0.047461 is 15.8% of average load 0.299936 LDB: Average compute 0.010222 is 3.4% of average load 0.299936 LDB: TIME 43761.9 LOAD: AVG 0.299936 MAX 0.32472 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43761.9 LOAD: AVG 0.299936 MAX 0.32472 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43761.9 LOAD: AVG 0.299936 MAX 0.315876 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43761.9 LDB: =============== DONE WITH MIGRATION ================ 43761.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47632000 228.688 -140.047 9.14548 -140.047 -125.804 -238.84 9.14548 -238.84 629.442 GPRESSURE: 47632000 270.615 -96.4231 -87.3036 114.704 -124.204 -227.204 -12.6828 -240.609 634.416 PRESSAVG: 47632000 -7.71009 53.4115 -56.4071 53.4115 13.3699 -14.8207 -56.4071 -14.8207 -11.2633 GPRESSAVG: 47632000 -8.91967 53.3255 -54.7978 53.5042 13.4665 -13.8223 -57.4868 -14.0739 -9.32187 TIMING: 47632000 CPU: 43760.4, 0.00852585/step Wall: 43760.4, 0.00852585/step, 5.60811 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47632000 1812.9854 10497.1724 6912.9736 86.1172 -67930.7802 -536.5300 0.0000 0.0000 22024.8059 -27133.2556 311.2917 -49158.0615 -26964.9487 311.1837 244.1086 260.2758 310598.9436 -1.8678 -1.5917 PRESSURE: 47632500 800.92 34.5419 165.131 34.5419 247.073 131.837 165.131 131.837 -149.122 GPRESSURE: 47632500 570.786 124.793 -53.1748 168.911 376.817 174.321 -166.149 74.6444 -74.0695 PRESSAVG: 47632500 -21.4649 42.8412 4.3938 42.8412 47.2067 62.5649 4.3938 62.5649 30.7938 GPRESSAVG: 47632500 -21.8267 42.3599 5.00964 40.8225 47.1327 62.0705 1.24757 64.2085 30.0199 TIMING: 47632500 CPU: 43764.6, 0.008425/step Wall: 43764.6, 0.008425/step, 5.54061 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47632500 1835.0189 10426.3673 6860.5218 86.9168 -67894.5032 -748.8913 0.0000 0.0000 21937.9580 -27496.6116 310.0643 -49434.5696 -27324.6107 310.5449 299.6236 291.1779 310853.8739 18.8452 18.4420 PRESSURE: 47633000 -732.987 -122.121 -495.324 -122.121 -480.609 255.645 -495.324 255.645 -531.524 GPRESSURE: 47633000 -622.387 -206.395 -430.154 23.4866 -586.729 173.757 -634.718 260.739 -456.096 PRESSAVG: 47633000 87.8285 -3.56438 -17.9221 -3.56438 -87.2663 33.0819 -17.9221 33.0819 4.8946 GPRESSAVG: 47633000 88.6601 -4.40266 -20.1741 -2.09344 -87.7384 32.6682 -16.092 32.683 6.0931 TIMING: 47633000 CPU: 43768.8, 0.00841825/step Wall: 43768.8, 0.00841825/step, 5.535 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47633000 1925.7385 10405.4498 6925.7578 77.0814 -67741.9814 -932.6482 0.0000 0.0000 21853.8446 -27486.7574 308.8754 -49340.6020 -27312.8350 310.1711 -581.7065 -555.0704 310126.2212 1.8189 2.3382 PRESSURE: 47633500 310.308 -257.169 319.813 -257.169 119.589 206.139 319.813 206.139 480.117 GPRESSURE: 47633500 474.957 -143.534 215.027 11.3439 84.5263 314.485 213.91 170.482 405.35 PRESSAVG: 47633500 27.6539 17.4149 4.04113 17.4149 -68.6311 -4.11772 4.04113 -4.11772 4.56992 GPRESSAVG: 47633500 26.6248 15.8849 4.39615 18.9708 -68.3829 -6.29951 1.52354 -3.08923 4.43031 TIMING: 47633500 CPU: 43773.1, 0.00850672/step Wall: 43773.1, 0.00850672/step, 5.59199 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47633500 1905.5388 10337.0263 6873.2428 80.6690 -67889.9134 -568.9633 0.0000 0.0000 21740.0605 -27522.3393 307.2672 -49262.3998 -27358.8603 309.2496 303.3379 321.6110 310006.9446 -12.1358 -12.4426 LDB: ============= START OF LOAD BALANCING ============== 43775.1 LDB: ============== END OF LOAD BALANCING =============== 43775.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43775.1 LDB: ============= START OF LOAD BALANCING ============== 43775.4 LDB: Largest compute 130 load 0.043774 is 14.6% of average load 0.300472 LDB: Average compute 0.010272 is 3.4% of average load 0.300472 LDB: TIME 43775.4 LOAD: AVG 0.300472 MAX 0.325251 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43775.4 LOAD: AVG 0.300472 MAX 0.325251 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43775.4 LOAD: AVG 0.300472 MAX 0.316452 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43775.4 LDB: =============== DONE WITH MIGRATION ================ 43775.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47634000 -24.6349 -64.9515 354.987 -64.9515 36.2484 -76.7555 354.987 -76.7555 -114.184 GPRESSURE: 47634000 21.2169 -256 303.157 -76.5466 -47.2488 -47.5884 194.734 -194.023 -101.6 PRESSAVG: 47634000 9.1533 10.3033 10.8811 10.3033 -64.0518 -22.8077 10.8811 -22.8077 18.6368 GPRESSAVG: 47634000 9.36381 10.3024 11.7788 8.22656 -65.6835 -21.8398 8.69721 -19.9981 18.4392 TIMING: 47634000 CPU: 43777.3, 0.00849889/step Wall: 43777.3, 0.00849889/step, 5.58566 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47634000 1831.4375 10468.8058 6907.0598 73.9481 -67489.7948 -919.5956 0.0000 0.0000 21773.5568 -27354.5823 307.7407 -49128.1391 -27183.5921 309.2785 -34.1903 -42.5439 309992.1721 -12.0872 -12.6268 PRESSURE: 47634500 335.472 -169.68 174.689 -169.68 190.89 -74.0161 174.689 -74.0161 43.8937 GPRESSURE: 47634500 377.865 117.426 275.413 -53.3411 192.537 9.28063 -18.6582 -144.608 73.4331 PRESSAVG: 47634500 -13.9808 32.5184 -10.6878 32.5184 -38.4523 -49.792 -10.6878 -49.792 21.3751 GPRESSAVG: 47634500 -15.0472 33.1954 -10.4757 34.1965 -39.0571 -50.4984 -8.32565 -50.769 21.0709 TIMING: 47634500 CPU: 43781.6, 0.00844765/step Wall: 43781.6, 0.00844765/step, 5.55081 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47634500 1879.8067 10160.7648 6892.7335 80.1578 -67676.5275 -603.3919 0.0000 0.0000 22051.4699 -27214.9867 311.6686 -49266.4567 -27041.0606 310.3614 190.0853 214.6116 311881.2368 -10.3527 -11.0111 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 -293.15 404.926 161.125 404.926 100.086 -132.318 161.125 -132.318 -347.002 GPRESSURE: 47635000 -304.816 480.142 219.471 344.044 236.3 74.1683 -33.3499 -204.753 -295.751 PRESSAVG: 47635000 -54.7572 -8.76565 69.8026 -8.76565 5.14455 -6.17847 69.8026 -6.17847 -16.1295 GPRESSAVG: 47635000 -53.6006 -9.32977 69.7599 -9.52369 6.08718 -5.25225 69.2215 -6.55323 -13.8958 TIMING: 47635000 CPU: 43785.8, 0.00841503/step Wall: 43785.8, 0.00841503/step, 5.52821 hours remaining, 3875.500000 MB of memory 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 1899.4160 10446.9984 6883.3548 85.3958 -67602.0621 -641.3334 0.0000 0.0000 21851.5974 -27076.6330 308.8437 -48928.2304 -26909.7695 310.9741 -180.0221 -121.4221 311597.7525 -21.9141 -20.4697 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47635000 LDB: ============= START OF LOAD BALANCING ============== 43788.6 LDB: ============== END OF LOAD BALANCING =============== 43788.6 LDB: =============== DONE WITH MIGRATION ================ 43788.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43788.9 LDB: Largest compute 1480 load 0.046257 is 15.4% of average load 0.300058 LDB: Average compute 0.010228 is 3.4% of average load 0.300058 LDB: TIME 43788.9 LOAD: AVG 0.300058 MAX 0.327692 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43788.9 LOAD: AVG 0.300058 MAX 0.327692 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43788.9 LOAD: AVG 0.300058 MAX 0.316423 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43788.9 LDB: =============== DONE WITH MIGRATION ================ 43788.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47635500 -274.311 105.048 216.547 105.048 -497.086 -81.3717 216.547 -81.3717 40.951 GPRESSURE: 47635500 -299.571 337.39 225.402 -33.2057 -344.078 28.0816 -17.7925 -269.155 -116.561 PRESSAVG: 47635500 -7.8313 12.3294 -10.5858 12.3294 -33.3903 -16.0467 -10.5858 -16.0467 25.5301 GPRESSAVG: 47635500 -6.13606 13.6071 -9.83833 12.4571 -30.1231 -16.4562 -10.141 -16.9069 23.9619 TIMING: 47635500 CPU: 43790, 0.00847291/step Wall: 43790, 0.00847291/step, 5.56505 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47635500 1885.7747 10441.0329 6873.6961 81.2970 -67786.0359 -652.2019 0.0000 0.0000 21953.7940 -27202.6431 310.2881 -49156.4372 -27036.8354 310.9314 -243.4820 -253.4034 310179.1165 -5.2305 -4.0991 PRESSURE: 47636000 -496.744 -175.331 -80.612 -175.331 420.263 -109.799 -80.612 -109.799 -328.385 GPRESSURE: 47636000 -384.87 -39.1104 -164.559 -87.4103 312.835 -207.066 -143.279 3.0779 -277.546 PRESSAVG: 47636000 10.7574 5.24434 -5.32278 5.24434 14.2205 -0.268196 -5.32278 -0.268196 3.84504 GPRESSAVG: 47636000 10.2252 4.6702 -6.38037 4.6124 13.314 0.559793 -7.35963 -2.03318 5.51932 TIMING: 47636000 CPU: 43794.2, 0.00842236/step Wall: 43794.2, 0.00842236/step, 5.53069 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47636000 1885.9337 10402.0836 6900.8398 88.5401 -67826.2037 -660.4627 0.0000 0.0000 22164.4390 -27044.8301 313.2653 -49209.2691 -26870.8467 310.5991 -134.9557 -116.5271 310709.0865 9.6077 9.6862 PRESSURE: 47636500 -68.5843 214.297 257.228 214.297 -10.0499 341.351 257.228 341.351 -183.797 GPRESSURE: 47636500 -112.053 285.028 315.462 236.695 48.4817 268.645 126.441 262.179 -218.594 PRESSAVG: 47636500 -35.1247 -7.52585 -51.992 -7.52585 22.2207 -51.4427 -51.992 -51.4427 12.2139 GPRESSAVG: 47636500 -32.2068 -7.17861 -51.3878 -7.91 21.2489 -51.5181 -50.6964 -51.424 8.73435 TIMING: 47636500 CPU: 43798.4, 0.00841157/step Wall: 43798.4, 0.00841157/step, 5.52243 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47636500 1835.2444 10436.2009 6885.5383 79.6779 -67641.2452 -836.2995 0.0000 0.0000 22069.9571 -27170.9260 311.9299 -49240.8832 -26997.7468 311.6016 -87.4772 -94.0553 308678.0352 -0.2300 -0.7412 LDB: ============= START OF LOAD BALANCING ============== 43802.1 LDB: ============== END OF LOAD BALANCING =============== 43802.1 LDB: =============== DONE WITH MIGRATION ================ 43802.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43802.4 LDB: Largest compute 2942 load 0.043480 is 14.5% of average load 0.300870 LDB: Average compute 0.010245 is 3.4% of average load 0.300870 LDB: TIME 43802.4 LOAD: AVG 0.30087 MAX 0.329476 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43802.4 LOAD: AVG 0.30087 MAX 0.329476 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43802.4 LOAD: AVG 0.30087 MAX 0.316531 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43802.4 LDB: =============== DONE WITH MIGRATION ================ 43802.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47637000 -56.8868 47.0185 262.018 47.0185 64.7551 275.731 262.018 275.731 -302.622 GPRESSURE: 47637000 -34.5795 -123.898 479.941 -35.0187 72.4995 261.483 126.999 130.055 -262.268 PRESSAVG: 47637000 -12.6416 43.1459 -35.367 43.1459 21.9852 -27.0886 -35.367 -27.0886 21.5902 GPRESSAVG: 47637000 -13.8611 44.0653 -34.9859 45.2145 22.2936 -27.6002 -36.0447 -28.1244 22.9906 TIMING: 47637000 CPU: 43802.6, 0.00844395/step Wall: 43802.6, 0.00844395/step, 5.54252 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47637000 1932.2569 10425.9131 6877.4427 85.3093 -67831.3371 -447.0207 0.0000 0.0000 21959.1247 -26998.3112 310.3634 -48957.4359 -26828.6723 311.4020 -98.2511 -74.7825 309936.1769 10.3112 10.4744 PRESSURE: 47637500 -186.182 -44.478 119.132 -44.478 -568.536 191.601 119.132 191.601 -146.543 GPRESSURE: 47637500 -171.822 -0.884425 198.125 -43.9954 -561.142 143.897 113.567 197.158 -67.0646 PRESSAVG: 47637500 93.5427 46.686 42.9161 46.686 -86.3946 -51.3606 42.9161 -51.3606 10.9682 GPRESSAVG: 47637500 94.743 46.6108 42.1083 45.7404 -87.8189 -52.264 43.7873 -50.9079 11.5904 TIMING: 47637500 CPU: 43806.8, 0.00839231/step Wall: 43806.8, 0.00839231/step, 5.50745 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47637500 1927.7796 10493.9766 6906.0670 94.6328 -67457.6860 -801.9025 0.0000 0.0000 22194.2940 -26642.8385 313.6872 -48837.1325 -26467.8086 312.6462 -300.4199 -266.6763 309612.6329 6.0388 6.1715 PRESSURE: 47638000 -225.603 62.6746 -276.049 62.6746 -187.067 -249.619 -276.049 -249.619 251.876 GPRESSURE: 47638000 -249.973 20.5418 -547.146 189.46 -152.756 -198.496 -118.506 -143.994 299.359 PRESSAVG: 47638000 22.7929 29.8168 29.9587 29.8168 -27.7559 -33.5087 29.9587 -33.5087 44.8168 GPRESSAVG: 47638000 22.9682 27.06 29.4822 30.9486 -27.9604 -32.917 28.4136 -33.0199 43.8458 TIMING: 47638000 CPU: 43811, 0.00840708/step Wall: 43811, 0.00840708/step, 5.51598 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47638000 1851.4618 10456.7773 6942.9466 83.9275 -67310.5608 -840.2671 0.0000 0.0000 21985.1098 -26830.6050 310.7307 -48815.7148 -26655.3001 312.4577 -53.5977 -34.4568 310595.1967 13.2846 12.9512 LDB: ============= START OF LOAD BALANCING ============== 43815.5 LDB: ============== END OF LOAD BALANCING =============== 43815.5 LDB: =============== DONE WITH MIGRATION ================ 43815.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43815.9 LDB: Largest compute 1414 load 0.044960 is 15.0% of average load 0.299584 LDB: Average compute 0.010205 is 3.4% of average load 0.299584 LDB: TIME 43815.9 LOAD: AVG 0.299584 MAX 0.326565 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43815.9 LOAD: AVG 0.299584 MAX 0.326565 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43815.9 LOAD: AVG 0.299584 MAX 0.315995 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43815.9 LDB: =============== DONE WITH MIGRATION ================ 43815.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47638500 -464.967 -183.635 2.55048 -183.635 -10.9055 175.137 2.55048 175.137 -470.692 GPRESSURE: 47638500 -530.302 -35.8896 -4.78957 -117.579 -52.3494 74.4365 -96.9985 94.6598 -322.661 PRESSAVG: 47638500 -57.8068 67.9495 -6.60949 67.9495 7.0968 -29.8892 -6.60949 -29.8892 30.9263 GPRESSAVG: 47638500 -58.4615 68.3665 -6.5568 67.8613 7.88933 -30.7422 -4.57553 -30.0172 31.1386 TIMING: 47638500 CPU: 43815.2, 0.00842278/step Wall: 43815.2, 0.00842278/step, 5.52511 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47638500 1824.9089 10419.4140 6885.9734 85.0585 -67415.2670 -768.0516 0.0000 0.0000 21950.4254 -27017.5385 310.2405 -48967.9638 -26845.2379 311.4104 -315.5212 -301.7706 310530.9221 -6.5946 -6.4779 PRESSURE: 47639000 -103.598 337.13 -6.17653 337.13 69.1568 61.5229 -6.17653 61.5229 -194.05 GPRESSURE: 47639000 -40.2936 453.217 -119.302 368.312 126.55 87.6485 110.403 57.5353 -295.151 PRESSAVG: 47639000 -48.0063 48.888 35.9987 48.888 32.1094 5.93018 35.9987 5.93018 47.5586 GPRESSAVG: 47639000 -47.3388 48.9911 37.5737 46.4359 33.1274 6.82717 35.1985 7.47338 46.5059 TIMING: 47639000 CPU: 43819.5, 0.00844322/step Wall: 43819.5, 0.00844322/step, 5.53735 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47639000 1867.5215 10392.9610 6907.6160 93.1964 -67640.1976 -678.9671 0.0000 0.0000 21908.8395 -27149.0304 309.6527 -49057.8699 -26979.4479 310.8072 -76.1639 -69.6316 309492.8519 10.5539 10.7648 PRESSURE: 47639500 -1.12875 -262.486 -177.207 -262.486 -394.66 111.218 -177.207 111.218 -479.041 GPRESSURE: 47639500 111.328 -169.681 -30.0295 -189.337 -367.198 147.908 -169.285 -43.7629 -561.3 PRESSAVG: 47639500 -43.8747 12.6555 24.1063 12.6555 52.3533 6.16834 24.1063 6.16834 18.6552 GPRESSAVG: 47639500 -44.4101 11.7163 23.3565 13.16 52.6104 7.05408 24.6188 3.84856 20.888 TIMING: 47639500 CPU: 43823.7, 0.00848312/step Wall: 43823.7, 0.00848312/step, 5.56234 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47639500 1854.6973 10229.0086 6912.7583 89.5351 -67656.7119 -748.5580 0.0000 0.0000 22165.6490 -27153.6217 313.2824 -49319.2707 -26973.6754 311.4648 -291.6102 -272.3904 311287.2260 9.0446 9.6961 LDB: ============= START OF LOAD BALANCING ============== 43829 LDB: ============== END OF LOAD BALANCING =============== 43829 LDB: =============== DONE WITH MIGRATION ================ 43829 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43829.4 LDB: Largest compute 1480 load 0.041627 is 13.8% of average load 0.300992 LDB: Average compute 0.010229 is 3.4% of average load 0.300992 LDB: TIME 43829.4 LOAD: AVG 0.300992 MAX 0.334738 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43829.4 LOAD: AVG 0.300992 MAX 0.334738 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43829.4 LOAD: AVG 0.300992 MAX 0.317542 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43829.4 LDB: =============== DONE WITH MIGRATION ================ 43829.4 Info: useSync: 1 useProxySync: 0 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 -68.468 150.548 -176.163 150.548 231.96 150.027 -176.163 150.027 -41.2893 GPRESSURE: 47640000 -66.029 73.918 -247.227 342.142 195.499 73.576 -316.376 284.894 77.2814 PRESSAVG: 47640000 19.2862 -27.1796 -49.0141 -27.1796 0.305876 2.4614 -49.0141 2.4614 -27.0391 GPRESSAVG: 47640000 18.2886 -25.0532 -50.524 -28.1339 1.98138 2.16522 -51.4179 5.40174 -29.3339 TIMING: 47640000 CPU: 43827.9, 0.00848506/step Wall: 43827.9, 0.00848506/step, 5.56243 hours remaining, 3875.500000 MB of memory 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 1886.4616 10338.7147 6911.5076 94.8658 -67705.6079 -568.8422 0.0000 0.0000 21987.0915 -27055.8090 310.7587 -49042.9005 -26883.0673 311.4927 40.7341 68.9172 310495.9517 -2.4824 -3.0213 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47640000 PRESSURE: 47640500 -356.698 164.614 114.795 164.614 -550.275 -176.109 114.795 -176.109 -218.231 GPRESSURE: 47640500 -204.25 163.645 -242.972 300.574 -709.593 -47.5408 342.428 -213.714 -191.418 PRESSAVG: 47640500 28.9009 45.5786 -9.08734 45.5786 -63.5055 -18.7517 -9.08734 -18.7517 42.0759 GPRESSAVG: 47640500 29.3338 48.0451 -9.73769 46.1403 -62.0504 -17.4807 -10.9427 -19.5078 44.0832 TIMING: 47640500 CPU: 43832.1, 0.00839782/step Wall: 43832.1, 0.00839782/step, 5.50407 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47640500 1831.0773 10358.8304 6944.3024 83.1087 -67629.7341 -603.7054 0.0000 0.0000 22130.2819 -26885.8387 312.7825 -49016.1205 -26720.2134 310.7720 -375.0681 -368.4202 312668.1289 2.4904 3.7889 PRESSURE: 47641000 -262.133 -14.7667 -127.127 -14.7667 -660.272 145.112 -127.127 145.112 -110.985 GPRESSURE: 47641000 -81.5181 -145.858 -144.177 -117.015 -595.477 257.974 -118.602 234.618 -247.91 PRESSAVG: 47641000 13.5501 -6.0784 34.9296 -6.0784 -9.48791 -23.4479 34.9296 -23.4479 4.06931 GPRESSAVG: 47641000 14.5726 -5.1118 34.8575 -6.38233 -8.62006 -22.8224 35.0033 -21.5713 4.87384 TIMING: 47641000 CPU: 43836.4, 0.00845815/step Wall: 43836.4, 0.00845815/step, 5.54244 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47641000 1888.4904 10435.1672 6879.1556 78.7916 -67695.9616 -553.9260 0.0000 0.0000 21735.5302 -27232.7527 307.2032 -48968.2829 -27068.0727 309.5453 -344.4637 -308.3015 311858.3667 2.7105 3.6088 PRESSURE: 47641500 -77.7869 160.041 119.384 160.041 112.845 -180.678 119.384 -180.678 -47.3502 GPRESSURE: 47641500 18.1364 131.409 -0.0343744 290.804 55.5165 -21.343 -16.2332 -81.9477 11.6783 PRESSAVG: 47641500 -18.069 18.3838 53.4344 18.3838 22.4011 -93.9389 53.4344 -93.9389 -23.3715 GPRESSAVG: 47641500 -18.4968 17.8647 52.0462 19.4668 21.7809 -95.818 51.8661 -96.0837 -22.954 TIMING: 47641500 CPU: 43840.6, 0.008446/step Wall: 43840.6, 0.00844599/step, 5.5333 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47641500 1846.7035 10281.8355 6939.1716 84.9476 -67967.1402 -480.1216 0.0000 0.0000 21910.4559 -27384.1477 309.6755 -49294.6035 -27206.9456 309.4626 -4.0975 28.4437 310932.1404 -6.3465 -6.5566 LDB: ============= START OF LOAD BALANCING ============== 43842.6 LDB: ============== END OF LOAD BALANCING =============== 43842.6 LDB: =============== DONE WITH MIGRATION ================ 43842.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43842.9 LDB: Largest compute 3237 load 0.043180 is 14.4% of average load 0.300035 LDB: Average compute 0.010229 is 3.4% of average load 0.300035 LDB: TIME 43842.9 LOAD: AVG 0.300035 MAX 0.334558 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43842.9 LOAD: AVG 0.300035 MAX 0.334558 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43842.9 LOAD: AVG 0.300035 MAX 0.316371 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43842.9 LDB: =============== DONE WITH MIGRATION ================ 43842.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47642000 -334.889 -65.9997 271.033 -65.9997 343.428 0.180932 271.033 0.180932 781.579 GPRESSURE: 47642000 -348.526 17.654 256.99 -33.7689 307.262 47.8013 123.767 53.1366 802.633 PRESSAVG: 47642000 39.7486 48.0402 5.03036 48.0402 1.48964 -49.757 5.03036 -49.757 -11.9605 GPRESSAVG: 47642000 38.9082 45.3675 5.85596 49.7148 3.73008 -49.309 4.26635 -48.8194 -10.919 TIMING: 47642000 CPU: 43844.9, 0.00850862/step Wall: 43844.9, 0.00850862/step, 5.57315 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47642000 1889.8964 10503.4085 6935.3834 83.6636 -68003.5719 -519.1605 0.0000 0.0000 21905.6969 -27204.6837 309.6083 -49110.3805 -27040.6933 310.5697 263.3727 253.7899 308887.9609 9.7593 10.5731 PRESSURE: 47642500 -97.2038 436.719 -119.932 436.719 -400.721 -1.59229 -119.932 -1.59229 -688.035 GPRESSURE: 47642500 51.5574 411.603 53.0315 421.653 -498.195 113.792 -71.8197 -9.62545 -693.141 PRESSAVG: 47642500 26.7908 37.8453 -25.9597 37.8453 -7.15909 -44.2711 -25.9597 -44.2711 16.9436 GPRESSAVG: 47642500 27.7215 39.7124 -24.5445 36.5406 -8.06132 -44.1862 -26.072 -42.6137 17.1615 TIMING: 47642500 CPU: 43849.1, 0.00848207/step Wall: 43849.1, 0.00848207/step, 5.55458 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47642500 1900.6054 10448.1602 6888.9245 87.5043 -67830.9031 -817.0238 0.0000 0.0000 21957.0504 -27365.6822 310.3341 -49322.7326 -27199.9396 310.4204 -395.3198 -379.9261 311346.4172 12.1918 12.2739 PRESSURE: 47643000 -78.0486 81.9876 -91.1732 81.9876 -227.144 210.094 -91.1732 210.094 163.449 GPRESSURE: 47643000 -168.799 206.819 -50.4741 156.347 -63.0953 439.039 -206.952 316.294 154.898 PRESSAVG: 47643000 -12.8469 53.1808 -17.5449 53.1808 -58.526 1.08928 -17.5449 1.08928 0.229835 GPRESSAVG: 47643000 -11.1607 53.0766 -17.721 52.6397 -55.5202 2.28644 -16.211 1.08424 -1.86212 TIMING: 47643000 CPU: 43853.3, 0.00844703/step Wall: 43853.3, 0.00844703/step, 5.53046 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47643000 1874.9214 10395.7498 6898.4208 90.4089 -67862.1625 -472.2595 0.0000 0.0000 21906.5940 -27168.3270 309.6210 -49074.9211 -26988.9313 310.2907 -47.2480 -25.6653 311483.9591 -23.7143 -22.8477 LDB: ============= START OF LOAD BALANCING ============== 43856.1 LDB: ============== END OF LOAD BALANCING =============== 43856.1 LDB: =============== DONE WITH MIGRATION ================ 43856.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43856.5 LDB: Largest compute 1260 load 0.045894 is 15.3% of average load 0.300028 LDB: Average compute 0.010226 is 3.4% of average load 0.300028 LDB: TIME 43856.5 LOAD: AVG 0.300028 MAX 0.327729 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43856.5 LOAD: AVG 0.300028 MAX 0.327729 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43856.5 LOAD: AVG 0.300028 MAX 0.316419 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43856.5 LDB: =============== DONE WITH MIGRATION ================ 43856.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47643500 352.069 333.871 -101.143 333.871 173.352 30.8004 -101.143 30.8004 -316.48 GPRESSURE: 47643500 417.547 277.364 -102.071 425.564 110.89 -142.182 -114.498 17.8122 -264.278 PRESSAVG: 47643500 -19.8044 2.3037 24.2339 2.3037 -14.1965 -61.4071 24.2339 -61.4071 31.9588 GPRESSAVG: 47643500 -22.202 3.87709 25.5939 0.442735 -13.9869 -59.9581 24.8887 -61.0383 35.3169 TIMING: 47643500 CPU: 43857.6, 0.00847293/step Wall: 43857.6, 0.00847293/step, 5.54624 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47643500 1836.6639 10349.8819 6846.8572 83.9847 -67868.4106 -491.4305 0.0000 0.0000 21817.3063 -27425.1471 308.3590 -49242.4534 -27249.6300 310.9061 69.6468 88.0530 311022.1310 -0.6807 -0.2907 PRESSURE: 47644000 -546.72 -109.313 -249.104 -109.313 -382.525 -130.715 -249.104 -130.715 -268.931 GPRESSURE: 47644000 -469.819 -110.318 -343.461 -248.448 -407.123 11.7391 -247.483 31.9207 -248.435 PRESSAVG: 47644000 -51.3806 -13.9756 12.2649 -13.9756 -25.7069 -40.6192 12.2649 -40.6192 -26.1063 GPRESSAVG: 47644000 -49.8733 -14.4138 12.5605 -15.0605 -25.3517 -38.9752 12.4062 -40.2516 -27.4823 TIMING: 47644000 CPU: 43861.8, 0.00841259/step Wall: 43861.8, 0.00841259/step, 5.50557 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47644000 1863.6914 10268.2702 6913.0786 63.1618 -67830.7515 -600.5737 0.0000 0.0000 21819.2106 -27503.9126 308.3859 -49323.1232 -27321.0379 309.1939 -399.3919 -375.1256 312124.2559 -34.3979 -34.2358 PRESSURE: 47644500 -391.289 142.376 -160.038 142.376 278.235 -97.4342 -160.038 -97.4342 54.671 GPRESSURE: 47644500 -335.716 187.855 -201.064 -61.2542 311.431 -116.26 -307.764 -184.24 50.927 PRESSAVG: 47644500 -73.6013 -4.33306 -92.374 -4.33306 -13.5972 34.9532 -92.374 34.9532 -20.7669 GPRESSAVG: 47644500 -71.6652 -5.03564 -92.1809 -2.37949 -14.425 34.4336 -93.7623 34.7684 -19.5261 TIMING: 47644500 CPU: 43866, 0.00837788/step Wall: 43866, 0.00837788/step, 5.4817 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47644500 1871.5556 10306.5068 6934.7001 88.4157 -67725.5743 -398.4243 0.0000 0.0000 21867.9119 -27054.9085 309.0742 -48922.8204 -26890.9975 309.4949 -19.4611 8.8806 311791.0806 -35.9884 -35.2054 LDB: ============= START OF LOAD BALANCING ============== 43869.6 LDB: ============== END OF LOAD BALANCING =============== 43869.6 LDB: =============== DONE WITH MIGRATION ================ 43869.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43870 LDB: Largest compute 1260 load 0.045178 is 15.1% of average load 0.299355 LDB: Average compute 0.010190 is 3.4% of average load 0.299355 LDB: TIME 43870 LOAD: AVG 0.299355 MAX 0.322085 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43870 LOAD: AVG 0.299355 MAX 0.322085 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43870 LOAD: AVG 0.299355 MAX 0.315135 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43870 LDB: =============== DONE WITH MIGRATION ================ 43870 Info: useSync: 1 useProxySync: 0 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 -167.68 94.1096 -67.6508 94.1096 77.5626 45.6052 -67.6508 45.6052 -117.165 GPRESSURE: 47645000 -75.5306 92.4739 -179.871 -67.5367 235.711 -6.64166 -13.9145 266.112 -233.886 PRESSAVG: 47645000 -18.9354 -47.3931 -12.2986 -47.3931 -13.6779 10.5701 -12.2986 10.5701 -34.3796 GPRESSAVG: 47645000 -17.6876 -48.9602 -13.5165 -47.3481 -13.3527 10.1882 -11.4673 10.28 -33.5596 TIMING: 47645000 CPU: 43870.2, 0.00848552/step Wall: 43870.2, 0.00848552/step, 5.55094 hours remaining, 3875.500000 MB of memory 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 1870.8507 10331.6170 6839.9329 94.8092 -67738.6197 -441.8222 0.0000 0.0000 22048.2819 -26994.9502 311.6235 -49043.2321 -26823.9886 310.9694 -69.0940 -24.5687 312128.3329 -22.3310 -21.5333 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47645000 PRESSURE: 47645500 370.789 44.6791 -163.064 44.6791 598.205 -207.439 -163.064 -207.439 -128.804 GPRESSURE: 47645500 293.973 118.756 -153.503 -139.32 669.508 -251.691 -438.06 -272.88 -106.83 PRESSAVG: 47645500 35.9035 -13.3333 -25.5904 -13.3333 -61.1562 -17.2975 -25.5904 -17.2975 -0.268128 GPRESSAVG: 47645500 34.269 -12.7575 -25.7716 -13.1166 -62.5152 -14.7082 -25.4434 -15.576 0.756065 TIMING: 47645500 CPU: 43874.4, 0.00836683/step Wall: 43874.4, 0.00836683/step, 5.47214 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47645500 1868.7608 10365.6317 6885.4904 72.3987 -67726.6423 -491.2450 0.0000 0.0000 22154.1296 -26871.4761 313.1196 -49025.6057 -26692.6434 311.1313 280.0635 285.5502 311840.4061 -8.5069 -9.1634 PRESSURE: 47646000 -491.633 -137.809 -190.933 -137.809 323.72 -49.9238 -190.933 -49.9238 -81.7899 GPRESSURE: 47646000 -287.072 -70.9028 -135.502 81.2003 346.5 99.2791 -287.796 -160.014 -171.165 PRESSAVG: 47646000 65.4937 -39.3578 -35.8825 -39.3578 -74.6611 3.72613 -35.8825 3.72613 29.8117 GPRESSAVG: 47646000 66.0885 -38.1701 -34.7409 -40.3708 -73.1218 0.816348 -36.6574 3.29898 27.745 TIMING: 47646000 CPU: 43878.6, 0.00839473/step Wall: 43878.6, 0.00839473/step, 5.48922 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47646000 1863.6189 10400.7595 6969.8222 78.3664 -67610.1356 -641.1250 0.0000 0.0000 22116.8393 -26821.8543 312.5925 -48938.6936 -26648.7304 311.7593 -83.2343 -37.2459 310499.9232 6.8814 6.9039 LDB: ============= START OF LOAD BALANCING ============== 43883.1 LDB: ============== END OF LOAD BALANCING =============== 43883.1 LDB: =============== DONE WITH MIGRATION ================ 43883.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43883.4 LDB: Largest compute 130 load 0.044690 is 14.8% of average load 0.301052 LDB: Average compute 0.010262 is 3.4% of average load 0.301052 LDB: TIME 43883.4 LOAD: AVG 0.301052 MAX 0.328215 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43883.4 LOAD: AVG 0.301052 MAX 0.328215 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43883.4 LOAD: AVG 0.301052 MAX 0.317304 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43883.4 LDB: =============== DONE WITH MIGRATION ================ 43883.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47646500 216.145 507.647 32.8401 507.647 161.18 581.36 32.8401 581.36 221.536 GPRESSURE: 47646500 289.962 361.648 8.27871 224.256 193.77 717.167 77.2783 328.906 175.805 PRESSAVG: 47646500 97.4864 -3.98821 1.43071 -3.98821 -50.7975 -51.6836 1.43071 -51.6836 -22.1984 GPRESSAVG: 47646500 98.6832 -4.69096 1.03591 -5.36512 -51.2779 -50.6021 -0.317132 -53.1551 -20.9322 TIMING: 47646500 CPU: 43882.8, 0.00842902/step Wall: 43882.8, 0.00842902/step, 5.51047 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47646500 1870.9370 10522.9005 6932.3479 83.9507 -67688.3770 -651.0927 0.0000 0.0000 22044.3850 -26884.9486 311.5685 -48929.3336 -26713.6599 311.9085 199.6200 219.8458 310826.2759 8.1635 8.8244 PRESSURE: 47647000 524.662 -117.888 -412.798 -117.888 -135.163 -118.902 -412.798 -118.902 -37.8258 GPRESSURE: 47647000 414.367 -28.7272 -276.252 -220.749 -13.2782 -47.9519 -275.948 -250.797 -16.5005 PRESSAVG: 47647000 76.3254 24.8187 -7.18367 24.8187 -70.0008 36.0536 -7.18367 36.0536 19.1343 GPRESSAVG: 47647000 77.2036 23.4603 -8.15691 25.0919 -68.8778 36.385 -6.2752 37.2334 16.6052 TIMING: 47647000 CPU: 43887, 0.00836435/step Wall: 43887, 0.00836435/step, 5.46703 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47647000 1890.2357 10308.0490 6946.4477 86.9251 -67695.6108 -406.2198 0.0000 0.0000 22310.9033 -26559.2698 315.3353 -48870.1731 -26385.0803 312.4083 117.2245 128.1961 312383.8187 8.4863 8.3103 PRESSURE: 47647500 474.216 -238.686 145.869 -238.686 -101.496 268.153 145.869 268.153 80.4938 GPRESSURE: 47647500 478.868 -180.006 64.8764 -189.139 -76.1719 290.929 279.088 180.312 93.9238 PRESSAVG: 47647500 60.808 24.9236 7.94993 24.9236 -12.8598 24.3703 7.94993 24.3703 -16.0085 GPRESSAVG: 47647500 63.8435 25.5997 7.1967 23.0468 -14.5186 22.8196 7.76473 22.6954 -14.5537 TIMING: 47647500 CPU: 43891.2, 0.00838554/step Wall: 43891.2, 0.00838554/step, 5.47971 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47647500 1867.1014 10278.6559 6886.9570 84.2323 -67614.0454 -627.1338 0.0000 0.0000 22041.2806 -27082.9520 311.5246 -49124.2326 -26915.1769 312.1468 151.0711 165.5399 312240.7561 10.6466 11.5904 LDB: ============= START OF LOAD BALANCING ============== 43896.5 LDB: ============== END OF LOAD BALANCING =============== 43896.5 LDB: =============== DONE WITH MIGRATION ================ 43896.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43896.8 LDB: Largest compute 1400 load 0.044337 is 14.8% of average load 0.299504 LDB: Average compute 0.010230 is 3.4% of average load 0.299504 LDB: TIME 43896.8 LOAD: AVG 0.299504 MAX 0.324975 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43896.8 LOAD: AVG 0.299504 MAX 0.324975 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43896.8 LOAD: AVG 0.299504 MAX 0.315976 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43896.9 LDB: =============== DONE WITH MIGRATION ================ 43896.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47648000 -200.564 -21.6636 -329.641 -21.6636 166.269 417.674 -329.641 417.674 240.934 GPRESSURE: 47648000 -213.772 -119.599 -266.115 119.466 236.814 406.327 -411.33 329.891 278.925 PRESSAVG: 47648000 46.0658 68.7375 41.4877 68.7375 -40.5056 -24.8712 41.4877 -24.8712 11.0394 GPRESSAVG: 47648000 43.7086 68.1253 43.1659 71.4759 -39.8232 -24.7174 42.5608 -23.41 11.2878 TIMING: 47648000 CPU: 43895.4, 0.00845606/step Wall: 43895.4, 0.00845606/step, 5.52463 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47648000 1846.0418 10289.2682 6906.3992 83.6647 -67478.8212 -780.8383 0.0000 0.0000 22094.0020 -27040.2837 312.2697 -49134.2856 -26867.1407 311.1535 68.8794 100.6557 311382.0740 5.5332 5.0577 PRESSURE: 47648500 534.721 -51.4405 331.175 -51.4405 545.713 -65.4921 331.175 -65.4921 269.991 GPRESSURE: 47648500 436.487 -159.357 226.386 -262.211 610.416 7.48543 339.72 1.2168 326.454 PRESSAVG: 47648500 10.3198 12.3734 -25.6274 12.3734 -10.6925 31.6551 -25.6274 31.6551 -17.9402 GPRESSAVG: 47648500 11.076 11.6276 -25.7712 10.9262 -10.6694 31.3033 -25.9084 31.2376 -18.7799 TIMING: 47648500 CPU: 43899.6, 0.00841049/step Wall: 43899.6, 0.00841049/step, 5.49368 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47648500 1845.8351 10475.2621 6895.7885 70.7341 -67775.9614 -516.1542 0.0000 0.0000 21890.3692 -27114.1265 309.3916 -49004.4957 -26926.5414 310.6357 450.1419 457.7856 310381.0015 -6.1043 -6.1244 PRESSURE: 47649000 309.381 -120.582 -83.7049 -120.582 356.592 -132.675 -83.7049 -132.675 138.427 GPRESSURE: 47649000 343.071 -143.193 -108.613 99.3193 499.038 -33.1508 -10.8638 -21.7924 24.1875 PRESSAVG: 47649000 -9.60445 14.4065 5.87788 14.4065 40.6125 44.1182 5.87788 44.1182 -0.512879 GPRESSAVG: 47649000 -9.03776 14.0997 5.80716 15.2388 39.0328 44.7461 6.69595 45.752 -0.308445 TIMING: 47649000 CPU: 43903.8, 0.00838058/step Wall: 43903.8, 0.00838058/step, 5.47299 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47649000 1921.9499 10373.4167 6881.7562 80.4702 -67742.4478 -430.8911 0.0000 0.0000 21950.9984 -26964.7475 310.2486 -48915.7459 -26797.2630 310.9187 268.1334 288.7652 312868.8839 10.1651 9.8955 PRESSURE: 47649500 562.384 173.024 -179.297 173.024 -15.8225 -289.317 -179.297 -289.317 225.786 GPRESSURE: 47649500 498.566 222.781 -326.958 153.784 40.2999 -266.484 30.4011 -15.9683 273.541 PRESSAVG: 47649500 13.2925 21.9136 1.15418 21.9136 12.5653 -19.2275 1.15418 -19.2275 -20.168 GPRESSAVG: 47649500 14.3038 23.4514 1.71247 22.2309 13.2679 -19.2008 0.781839 -17.9801 -19.5549 TIMING: 47649500 CPU: 43908, 0.00839275/step Wall: 43908, 0.00839275/step, 5.47976 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47649500 1895.0084 10420.4840 6912.7025 85.8978 -68005.2414 -373.5898 0.0000 0.0000 22017.7994 -27046.9391 311.1927 -49064.7385 -26886.5767 311.1453 257.4491 270.8024 312195.8790 1.8966 2.6723 LDB: ============= START OF LOAD BALANCING ============== 43910 LDB: ============== END OF LOAD BALANCING =============== 43910 LDB: =============== DONE WITH MIGRATION ================ 43910 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43910.3 LDB: Largest compute 89 load 0.045879 is 15.4% of average load 0.297328 LDB: Average compute 0.010166 is 3.4% of average load 0.297328 LDB: TIME 43910.3 LOAD: AVG 0.297328 MAX 0.329879 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43910.3 LOAD: AVG 0.297328 MAX 0.329879 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43910.3 LOAD: AVG 0.297328 MAX 0.312763 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43910.3 LDB: =============== DONE WITH MIGRATION ================ 43910.3 Info: useSync: 1 useProxySync: 0 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 -125.366 152.097 15.2164 152.097 104.025 -144.706 15.2164 -144.706 10.9477 GPRESSURE: 47650000 -86.494 154.367 53.3577 140.764 20.0038 -131.891 -124.503 -6.32825 129.695 PRESSAVG: 47650000 19.3111 -11.2194 70.0647 -11.2194 -18.4949 8.41388 70.0647 8.41388 5.14619 GPRESSAVG: 47650000 18.7559 -13.1018 68.9951 -9.4449 -17.5058 9 68.6754 7.87704 5.80527 TIMING: 47650000 CPU: 43912.2, 0.00843153/step Wall: 43912.2, 0.00843153/step, 5.50392 hours remaining, 3875.500000 MB of memory 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 1934.6171 10293.3068 6827.5383 76.8910 -67631.5741 -584.6152 0.0000 0.0000 21892.0987 -27191.7376 309.4161 -49083.8363 -27022.3160 310.0600 -3.4642 21.0681 311210.1747 1.9875 2.3518 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47650000 PRESSURE: 47650500 -73.9829 6.95887 -547.137 6.95887 -890.879 229.068 -547.137 229.068 -251.552 GPRESSURE: 47650500 -15.6384 -65.6634 -579.855 -67.3768 -981.597 110.575 -602.232 203.739 -218.359 PRESSAVG: 47650500 73.2013 8.16119 12.4825 8.16119 -23.5374 68.2885 12.4825 68.2885 -6.08107 GPRESSAVG: 47650500 74.0531 8.86565 11.8643 8.60094 -23.3427 68.4063 13.3918 67.3253 -6.50472 TIMING: 47650500 CPU: 43916.4, 0.00843161/step Wall: 43916.4, 0.00843161/step, 5.50279 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47650500 1909.1694 10450.5187 6883.3088 92.8359 -67711.9399 -789.6674 0.0000 0.0000 21953.7752 -27211.9994 310.2878 -49165.7746 -27034.0642 310.4509 -405.4712 -405.1984 310570.8411 14.5276 14.7352 PRESSURE: 47651000 -200.002 -390.042 95.0801 -390.042 391.603 219.06 95.0801 219.06 -13.874 GPRESSURE: 47651000 -136.428 -497.51 174.005 -344.552 395.4 239.963 -120.42 389.928 -24.0976 PRESSAVG: 47651000 47.3221 -20.2715 1.00049 -20.2715 10.1497 -9.75414 1.00049 -9.75414 -5.50067 GPRESSAVG: 47651000 45.1529 -19.1995 -1.02775 -20.0244 12.1612 -10.5047 1.45547 -10.4063 -5.92721 TIMING: 47651000 CPU: 43920.6, 0.00840535/step Wall: 43920.6, 0.00840535/step, 5.48449 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47651000 1882.5867 10329.9927 6860.8650 82.8669 -68092.2575 -640.2463 0.0000 0.0000 21970.8616 -27605.3308 310.5293 -49576.1924 -27424.9003 309.3266 59.2425 78.2913 310082.1892 17.3237 17.1290 LDB: ============= START OF LOAD BALANCING ============== 43923.4 LDB: ============== END OF LOAD BALANCING =============== 43923.4 LDB: =============== DONE WITH MIGRATION ================ 43923.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43923.8 LDB: Largest compute 89 load 0.045094 is 15.0% of average load 0.300252 LDB: Average compute 0.010267 is 3.4% of average load 0.300252 LDB: TIME 43923.8 LOAD: AVG 0.300252 MAX 0.318036 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43923.8 LOAD: AVG 0.300252 MAX 0.318036 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43923.8 LOAD: AVG 0.300252 MAX 0.316564 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43923.8 LDB: =============== DONE WITH MIGRATION ================ 43923.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47651500 -434.312 -103.108 -134.112 -103.108 -250.809 228.333 -134.112 228.333 -60.3829 GPRESSURE: 47651500 -494.384 115.654 -71.3467 -155.722 -167.497 131.006 34.8242 198.642 -47.7641 PRESSAVG: 47651500 -23.841 3.39641 10.7056 3.39641 -8.57037 -2.61996 10.7056 -2.61996 -6.14359 GPRESSAVG: 47651500 -22.9977 5.43757 9.73427 3.17324 -8.9258 -2.99433 10.0288 -0.574069 -7.10832 TIMING: 47651500 CPU: 43924.8, 0.00845748/step Wall: 43924.8, 0.00845748/step, 5.51733 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47651500 1858.2194 10382.8990 6900.7259 86.6493 -67646.6682 -708.3701 0.0000 0.0000 21785.3046 -27341.2402 307.9067 -49126.5448 -27168.2862 308.8872 -248.5012 -236.5483 311780.6969 -12.8517 -13.0106 PRESSURE: 47652000 505.775 146.135 229.325 146.135 304.544 -134.261 229.325 -134.261 -586.7 GPRESSURE: 47652000 472.435 150.48 79.4391 83.6044 324.932 -89.9853 126.311 136.669 -514.097 PRESSAVG: 47652000 19.7114 11.2419 10.6653 11.2419 -14.0317 10.2581 10.6653 10.2581 12.1561 GPRESSAVG: 47652000 19.4671 8.46876 10.486 13.0948 -15.7521 9.14423 11.1442 8.98779 11.6343 TIMING: 47652000 CPU: 43929.1, 0.00844446/step Wall: 43929.1, 0.00844446/step, 5.50766 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47652000 1811.6717 10350.9386 6833.8077 85.8491 -68170.7629 -386.0275 0.0000 0.0000 21911.5106 -27563.0126 309.6905 -49474.5232 -27394.1434 308.9860 74.5398 94.4236 311686.0014 5.9453 5.1164 PRESSURE: 47652500 79.711 98.9915 -60.3018 98.9915 -74.7292 459.232 -60.3018 459.232 479.689 GPRESSURE: 47652500 212.758 -38.5884 -31.6726 171.462 -29.6586 452.66 -96.6649 407.496 409.316 PRESSAVG: 47652500 7.01856 -22.768 -0.991664 -22.768 10.2724 28.7192 -0.991664 28.7192 5.75323 GPRESSAVG: 47652500 6.70823 -22.4505 -3.21876 -22.9375 11.5694 28.0224 -2.03054 27.1776 5.80894 TIMING: 47652500 CPU: 43933.3, 0.00846522/step Wall: 43933.3, 0.00846522/step, 5.52003 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47652500 1845.0490 10444.1476 6843.1449 79.8393 -67869.9111 -686.3116 0.0000 0.0000 21990.0500 -27353.9919 310.8005 -49344.0419 -27188.1139 309.1581 161.5568 197.4720 310940.0624 7.6814 8.0289 LDB: ============= START OF LOAD BALANCING ============== 43937 LDB: ============== END OF LOAD BALANCING =============== 43937 LDB: =============== DONE WITH MIGRATION ================ 43937 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43937.3 LDB: Largest compute 1260 load 0.044654 is 14.9% of average load 0.299082 LDB: Average compute 0.010219 is 3.4% of average load 0.299082 LDB: TIME 43937.3 LOAD: AVG 0.299082 MAX 0.321203 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43937.3 LOAD: AVG 0.299082 MAX 0.321203 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43937.3 LOAD: AVG 0.299082 MAX 0.315505 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43937.3 LDB: =============== DONE WITH MIGRATION ================ 43937.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47653000 82.3357 -26.6123 -347.906 -26.6123 -59.222 -226.99 -347.906 -226.99 271.71 GPRESSURE: 47653000 147.608 -29.0652 -263.671 98.7483 -1.4035 -2.58681 -487.648 -58.5029 235.227 PRESSAVG: 47653000 1.03672 50.583 -7.35443 50.583 -9.41392 23.0267 -7.35443 23.0267 -4.36225 GPRESSAVG: 47653000 2.73352 50.1968 -6.00245 48.7704 -10.3498 23.1597 -5.16551 22.1962 -1.9691 TIMING: 47653000 CPU: 43937.5, 0.00845588/step Wall: 43937.5, 0.00845588/step, 5.51277 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47653000 1855.3277 10291.5794 6907.8295 86.6962 -67750.3752 -578.6397 0.0000 0.0000 21928.8415 -27258.7406 309.9354 -49187.5821 -27079.0423 309.2060 98.2747 127.1440 311376.6207 -4.2465 -3.1951 PRESSURE: 47653500 -410.212 69.7628 -253.099 69.7628 -40.121 -153.045 -253.099 -153.045 -395.132 GPRESSURE: 47653500 -479.352 10.9404 -4.34416 177.721 -55.1261 -100.063 -150.22 -155.805 -253.173 PRESSAVG: 47653500 3.86561 34.2638 -16.6649 34.2638 12.0744 -70.4748 -16.6649 -70.4748 13.2949 GPRESSAVG: 47653500 5.48646 32.8505 -16.1237 36.7145 11.4093 -70.6545 -18.3022 -71.117 13.0281 TIMING: 47653500 CPU: 43941.7, 0.00838629/step Wall: 43941.7, 0.00838629/step, 5.46623 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47653500 1892.5563 10317.4940 6923.8547 94.5173 -68080.9853 -421.0897 0.0000 0.0000 21816.0156 -27457.6372 308.3408 -49273.6528 -27286.2141 309.2593 -281.8215 -262.5503 312176.3898 9.7450 9.9746 PRESSURE: 47654000 -124.897 -268.378 272.546 -268.378 504.639 44.1258 272.546 44.1258 203 GPRESSURE: 47654000 25.2832 -440.273 179.865 -103.148 287.054 122.792 87.3994 -7.4382 305.331 PRESSAVG: 47654000 24.0545 31.4153 20.955 31.4153 26.7327 -3.89158 20.955 -3.89158 -26.4253 GPRESSAVG: 47654000 22.9395 28.9878 18.4794 30.6981 28.4736 -2.37871 18.3914 -4.59172 -24.5289 TIMING: 47654000 CPU: 43945.9, 0.00840515/step Wall: 43945.9, 0.00840515/step, 5.47735 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47654000 1836.9023 10279.3278 6870.1818 77.6177 -67739.7255 -683.7471 0.0000 0.0000 21931.1466 -27428.2963 309.9680 -49359.4430 -27249.4760 309.6302 194.2472 205.8893 311137.2660 8.1206 8.9614 LDB: ============= START OF LOAD BALANCING ============== 43950.4 LDB: ============== END OF LOAD BALANCING =============== 43950.4 LDB: =============== DONE WITH MIGRATION ================ 43950.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43950.8 LDB: Largest compute 128 load 0.043385 is 14.4% of average load 0.300611 LDB: Average compute 0.010261 is 3.4% of average load 0.300611 LDB: TIME 43950.8 LOAD: AVG 0.300611 MAX 0.321233 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43950.8 LOAD: AVG 0.300611 MAX 0.321233 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43950.8 LOAD: AVG 0.300611 MAX 0.31705 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43950.8 LDB: =============== DONE WITH MIGRATION ================ 43950.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47654500 -313.489 33.4827 -2.99971 33.4827 4.68618 -99.1689 -2.99971 -99.1689 -69.135 GPRESSURE: 47654500 -421.039 275.803 -72.2757 -53.9357 36.3334 -221.2 -56.4525 80.96 62.1926 PRESSAVG: 47654500 29.8816 43.2532 -21.8841 43.2532 -7.91207 -20.7564 -21.8841 -20.7564 14.4714 GPRESSAVG: 47654500 29.8906 44.7833 -21.7181 45.461 -7.71721 -21.9118 -18.4971 -21.7599 12.6816 TIMING: 47654500 CPU: 43950.1, 0.00844496/step Wall: 43950.1, 0.00844496/step, 5.50213 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47654500 1811.4008 10278.6540 6926.9601 76.0442 -67882.2091 -682.4397 0.0000 0.0000 22003.5746 -27468.0152 310.9917 -49471.5897 -27290.4510 309.7755 -125.9792 -107.5045 310372.6714 12.1470 11.6183 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 121.521 -329.276 337.235 -329.276 -641.474 -148.477 337.235 -148.477 31.3774 GPRESSURE: 47655000 51.2984 -203.999 396.023 -356.297 -568.067 -200.937 343.461 -63.5377 167.272 PRESSAVG: 47655000 -79.0917 39.0996 26.0847 39.0996 69.334 -96.1661 26.0847 -96.1661 10.0014 GPRESSAVG: 47655000 -78.1076 36.3006 25.7288 38.0233 68.9205 -94.8687 24.4588 -96.4405 9.03581 TIMING: 47655000 CPU: 43954.4, 0.00845342/step Wall: 43954.4, 0.00845342/step, 5.50646 hours remaining, 3875.500000 MB of memory 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 1884.0354 10409.3679 6864.2402 78.0268 -67989.6881 -525.4352 0.0000 0.0000 21767.1589 -27512.2940 307.6502 -49279.4529 -27341.5011 309.6435 -162.8586 -116.4986 310653.9616 0.0813 -0.0504 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47655000 PRESSURE: 47655500 694.283 -283.704 245.622 -283.704 148.485 87.9913 245.622 87.9913 -199.566 GPRESSURE: 47655500 597.191 -325.133 437.249 -123.846 460.238 118.7 214.22 36.1554 -356.684 PRESSAVG: 47655500 -38.0537 -26.3626 -8.85731 -26.3626 47.1323 -69.2401 -8.85731 -69.2401 22.1351 GPRESSAVG: 47655500 -39.3097 -27.241 -6.74977 -25.0002 47.0114 -71.7167 -8.09247 -70.8372 23.137 TIMING: 47655500 CPU: 43958.6, 0.00842842/step Wall: 43958.6, 0.00842842/step, 5.48901 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47655500 1843.8310 10367.3618 6891.5871 84.2459 -68034.6726 -559.1415 0.0000 0.0000 21855.5047 -27551.2836 308.8989 -49406.7883 -27373.4500 309.7843 214.4005 233.5817 309465.5501 10.4045 10.2796 LDB: ============= START OF LOAD BALANCING ============== 43963.9 LDB: ============== END OF LOAD BALANCING =============== 43963.9 LDB: =============== DONE WITH MIGRATION ================ 43963.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43964.3 LDB: Largest compute 128 load 0.048895 is 16.3% of average load 0.299683 LDB: Average compute 0.010254 is 3.4% of average load 0.299683 LDB: TIME 43964.3 LOAD: AVG 0.299683 MAX 0.324817 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43964.3 LOAD: AVG 0.299683 MAX 0.324817 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43964.3 LOAD: AVG 0.299683 MAX 0.315267 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43964.3 LDB: =============== DONE WITH MIGRATION ================ 43964.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47656000 -613.968 -108.563 -472.466 -108.563 -225.728 -55.7912 -472.466 -55.7912 -124.25 GPRESSURE: 47656000 -498.802 -71.0287 -328.245 -71.3413 -164.329 195.605 -416.896 -188.398 -253.537 PRESSAVG: 47656000 45.4263 -14.397 10.4566 -14.397 -11.6495 21.1321 10.4566 21.1321 16.6818 GPRESSAVG: 47656000 43.8488 -16.0764 10.5793 -13.676 -11.6231 22.5342 12.4002 23.1544 15.6769 TIMING: 47656000 CPU: 43962.8, 0.00846467/step Wall: 43962.8, 0.00846467/step, 5.51144 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47656000 1848.8066 10454.4194 6866.9160 83.0139 -67859.1621 -607.1512 0.0000 0.0000 22015.5258 -27197.6315 311.1606 -49213.1574 -27022.3223 309.5692 -321.3151 -305.5558 310327.3421 16.8195 15.9676 PRESSURE: 47656500 -34.5575 92.11 -240.695 92.11 682.705 363.383 -240.695 363.383 90.3661 GPRESSURE: 47656500 -146.084 3.36584 -114.365 234.231 765.544 304.362 -80.6804 133.426 176.428 PRESSAVG: 47656500 -23.3637 -25.3664 -54.7542 -25.3664 85.364 15.2008 -54.7542 15.2008 16.0717 GPRESSAVG: 47656500 -21.8767 -25.2349 -55.7905 -24.148 84.6155 15.1748 -54.4492 15.9469 15.0282 TIMING: 47656500 CPU: 43967, 0.00845572/step Wall: 43967, 0.00845572/step, 5.50444 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47656500 1865.9757 10430.7443 6964.9250 71.7151 -67744.3658 -605.5458 0.0000 0.0000 21870.7073 -27145.8442 309.1138 -49016.5515 -26978.4141 310.3737 246.1714 265.2960 311352.0458 26.0240 25.9223 PRESSURE: 47657000 -882.189 2.6726 21.7131 2.6726 -296.36 226.299 21.7131 226.299 -75.0003 GPRESSURE: 47657000 -704.085 75.9588 93.993 -141.057 -405.358 313.655 -122.284 322.926 -144.904 PRESSAVG: 47657000 4.82376 67.9182 8.37144 67.9182 14.9356 22.3899 8.37144 22.3899 8.94938 GPRESSAVG: 47657000 7.15708 70.9994 8.20163 68.4521 14.7875 23.9979 9.34721 21.5119 8.76716 TIMING: 47657000 CPU: 43971.3, 0.0084117/step Wall: 43971.3, 0.0084117/step, 5.47461 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47657000 1887.1763 10324.9978 6862.3494 83.7913 -68024.3387 -595.4553 0.0000 0.0000 21912.7113 -27548.7680 309.7074 -49461.4793 -27371.9282 310.0376 -417.8496 -418.1155 312340.2812 9.5696 10.2372 PRESSURE: 47657500 86.206 -106.314 -22.1545 -106.314 -156.355 229.808 -22.1545 229.808 -382.851 GPRESSURE: 47657500 140.499 83.0807 103.878 -201.049 -218.117 249.604 10.9614 220.109 -312.644 PRESSAVG: 47657500 65.0736 8.13612 -3.70701 8.13612 -7.67497 42.8986 -3.70701 42.8986 0.85846 GPRESSAVG: 47657500 64.3175 7.89749 -3.58658 7.08642 -7.29922 42.7603 -2.34253 41.8388 -0.117213 TIMING: 47657500 CPU: 43975.5, 0.00839144/step Wall: 43975.5, 0.00839144/step, 5.46027 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47657500 1895.2804 10372.9938 6903.8898 85.6199 -68224.9519 -456.2666 0.0000 0.0000 22047.0585 -27376.3761 311.6062 -49423.4346 -27202.0339 309.9983 -151.0000 -130.0875 309810.2514 19.4190 18.9670 LDB: ============= START OF LOAD BALANCING ============== 43977.4 LDB: ============== END OF LOAD BALANCING =============== 43977.4 LDB: =============== DONE WITH MIGRATION ================ 43977.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43977.8 LDB: Largest compute 3237 load 0.043885 is 14.6% of average load 0.300406 LDB: Average compute 0.010248 is 3.4% of average load 0.300406 LDB: TIME 43977.8 LOAD: AVG 0.300406 MAX 0.323286 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43977.8 LOAD: AVG 0.300406 MAX 0.323286 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43977.8 LOAD: AVG 0.300406 MAX 0.316457 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43977.8 LDB: =============== DONE WITH MIGRATION ================ 43977.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47658000 208.677 16.9483 -163.874 16.9483 76.1785 200.47 -163.874 200.47 479.926 GPRESSURE: 47658000 154.808 -60.6905 -181.177 132.739 157.04 132.472 -30.7087 -29.1728 479.982 PRESSAVG: 47658000 -49.4964 30.9321 26.469 30.9321 33.6334 7.17422 26.469 7.17422 29.6257 GPRESSAVG: 47658000 -49.0886 32.0961 26.6808 33.369 34.3945 6.79752 26.3453 7.53571 30.6993 TIMING: 47658000 CPU: 43979.7, 0.00846351/step Wall: 43979.7, 0.00846351/step, 5.50598 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47658000 1847.0923 10266.3961 6854.5625 84.8775 -67834.7504 -497.8303 0.0000 0.0000 21913.6743 -27365.9779 309.7210 -49279.6522 -27205.1375 310.0311 254.9272 263.9432 310880.7916 4.5875 5.3351 PRESSURE: 47658500 -288.518 -60.4341 -133.736 -60.4341 -102.796 216.257 -133.736 216.257 205.431 GPRESSURE: 47658500 -413.998 -319.444 7.79409 -154.547 -35.5331 214.79 -167.259 -11.5373 246.178 PRESSAVG: 47658500 10.256 32.9711 -18.0927 32.9711 20.9515 17.0859 -18.0927 17.0859 2.02073 GPRESSAVG: 47658500 10.0974 34.1113 -17.3279 29.0515 19.6489 16.2999 -19.2396 16.208 2.68327 TIMING: 47658500 CPU: 43983.9, 0.00844532/step Wall: 43983.9, 0.00844532/step, 5.49298 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47658500 1798.5934 10291.9211 6852.2135 78.2671 -67745.9441 -711.3805 0.0000 0.0000 22024.7421 -27411.5875 311.2908 -49436.3296 -27237.0994 310.7049 -61.9611 -67.7845 311744.7560 11.0761 10.8098 PRESSURE: 47659000 418.76 -314.497 -142.512 -314.497 37.2615 112.627 -142.512 112.627 8.13049 GPRESSURE: 47659000 339.35 -232.582 -200.468 -284.316 30.3994 300.127 -34.8653 14.6951 96.2328 PRESSAVG: 47659000 43.3343 -30.1506 -11.2565 -30.1506 -15.7413 95.8049 -11.2565 95.8049 21.4934 GPRESSAVG: 47659000 43.4985 -31.669 -10.301 -29.0333 -15.1843 96.2919 -12.1258 93.7254 20.6867 TIMING: 47659000 CPU: 43988.2, 0.00850157/step Wall: 43988.2, 0.00850157/step, 5.52838 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47659000 1862.0232 10412.3306 6849.7145 92.6865 -68017.5146 -637.4740 0.0000 0.0000 22171.6278 -27266.6060 313.3669 -49438.2338 -27100.0179 310.4610 154.7173 155.3274 309230.3430 16.3621 16.3336 LDB: ============= START OF LOAD BALANCING ============== 43991 LDB: ============== END OF LOAD BALANCING =============== 43991 LDB: =============== DONE WITH MIGRATION ================ 43991 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43991.3 LDB: Largest compute 89 load 0.046862 is 15.6% of average load 0.300562 LDB: Average compute 0.010269 is 3.4% of average load 0.300562 LDB: TIME 43991.3 LOAD: AVG 0.300562 MAX 0.327983 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 43991.3 LOAD: AVG 0.300562 MAX 0.327983 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 43991.3 LOAD: AVG 0.300562 MAX 0.316825 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 43991.3 LDB: =============== DONE WITH MIGRATION ================ 43991.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47659500 132.61 217.901 57.7536 217.901 -206.102 -62.5352 57.7536 -62.5352 -80.0067 GPRESSURE: 47659500 103.902 76.372 72.1276 -5.36382 -16.8667 121.191 201.69 -207.013 -152.973 PRESSAVG: 47659500 60.3993 -4.36537 -22.2521 -4.36537 -24.7108 43.6567 -22.2521 43.6567 5.01015 GPRESSAVG: 47659500 61.3257 -4.63892 -21.2251 -4.24939 -24.2725 45.0586 -21.3522 43.76 5.9776 TIMING: 47659500 CPU: 43992.4, 0.00848182/step Wall: 43992.4, 0.00848182/step, 5.51436 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47659500 1847.0342 10205.9152 6926.2705 81.5673 -67908.1661 -672.9270 0.0000 0.0000 21960.1896 -27560.1163 310.3785 -49520.3059 -27383.5579 309.9237 -51.1661 -21.9792 309397.2837 13.5662 14.3436 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 -114.027 91.175 -229.066 91.175 238.922 -176.828 -229.066 -176.828 -391.58 GPRESSURE: 47660000 -106.508 284.521 -76.0096 110.055 382.426 -142.795 -124.32 71.2941 -500.595 PRESSAVG: 47660000 29.1164 10.4109 18.0702 10.4109 -10.3184 54.3947 18.0702 54.3947 2.52264 GPRESSAVG: 47660000 31.1478 11.7541 18.709 8.96461 -9.01126 52.3452 17.0239 55.0585 1.22116 TIMING: 47660000 CPU: 43996.7, 0.00851013/step Wall: 43996.7, 0.00851013/step, 5.53159 hours remaining, 3875.500000 MB of memory 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 1906.1666 10320.9885 6904.0209 81.4020 -67757.6880 -669.9530 0.0000 0.0000 21941.9443 -27273.1187 310.1206 -49215.0630 -27098.0045 309.5321 -88.8951 -74.8923 310384.6695 7.1069 7.7859 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47660000 PRESSURE: 47660500 159.292 -252.428 59.606 -252.428 -119.148 -153.498 59.606 -153.498 -361.912 GPRESSURE: 47660500 92.2633 -264.404 241.653 -170.631 7.47694 -2.70072 130.166 -61.4903 -374.001 PRESSAVG: 47660500 33.5328 12.0059 -6.35897 12.0059 -0.0104051 51.162 -6.35897 51.162 -4.86298 GPRESSAVG: 47660500 32.3782 9.69885 -6.45204 13.3337 0.476452 50.8315 -7.97307 51.1514 -4.58043 TIMING: 47660500 CPU: 44000.9, 0.00843958/step Wall: 44000.9, 0.00843958/step, 5.48455 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47660500 1885.3301 10341.2939 6877.2985 87.3410 -67935.4491 -577.5435 0.0000 0.0000 21812.8160 -27508.9133 308.2955 -49321.7292 -27336.5617 309.9183 -107.2562 -91.4203 310489.4687 9.5531 9.4248 LDB: ============= START OF LOAD BALANCING ============== 44004.5 LDB: ============== END OF LOAD BALANCING =============== 44004.5 LDB: =============== DONE WITH MIGRATION ================ 44004.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44004.9 LDB: Largest compute 1282 load 0.043069 is 14.3% of average load 0.301377 LDB: Average compute 0.010255 is 3.4% of average load 0.301377 LDB: TIME 44004.9 LOAD: AVG 0.301377 MAX 0.321718 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44004.9 LOAD: AVG 0.301377 MAX 0.321718 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44004.9 LOAD: AVG 0.301377 MAX 0.317952 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44004.9 LDB: =============== DONE WITH MIGRATION ================ 44004.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47661000 -104.419 226.599 -29.4803 226.599 -230.736 39.0854 -29.4803 39.0854 213.823 GPRESSURE: 47661000 -33.1867 157.231 -11.8884 200.163 -167.225 68.6528 26.215 107.487 121.109 PRESSAVG: 47661000 89.5269 41.834 42.9559 41.834 -68.3093 0.0746786 42.9559 0.0746786 -29.1559 GPRESSAVG: 47661000 90.1333 42.9092 41.8784 40.0977 -69.3678 0.94493 43.1235 0.467678 -30.0154 TIMING: 47661000 CPU: 44005.1, 0.00851793/step Wall: 44005.1, 0.00851793/step, 5.53429 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47661000 1895.5524 10250.8473 6874.9722 86.5057 -67828.2759 -628.8620 0.0000 0.0000 22029.2614 -27319.9987 311.3547 -49349.2602 -27148.7121 309.7501 -40.4440 -26.4342 310723.7931 -2.6461 -3.0833 PRESSURE: 47661500 -400.705 -260.883 531.669 -260.883 205.303 109.947 531.669 109.947 -518.346 GPRESSURE: 47661500 -315.431 -402.147 371.226 -246.475 166.966 5.59389 403.107 78.2766 -556.767 PRESSAVG: 47661500 -13.3376 4.77025 19.5709 4.77025 -7.5463 37.732 19.5709 37.732 -41.4792 GPRESSAVG: 47661500 -10.6838 5.32144 19.7477 6.08613 -7.08677 37.4346 19.4277 37.0742 -42.3007 TIMING: 47661500 CPU: 44009.3, 0.00840054/step Wall: 44009.3, 0.00840054/step, 5.45685 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47661500 1812.0288 10363.3870 6948.8306 80.5423 -67637.2154 -760.5209 0.0000 0.0000 21866.1940 -27326.7535 309.0500 -49192.9475 -27154.7248 309.9293 -237.9163 -235.0774 311784.1055 -20.7877 -20.0238 PRESSURE: 47662000 537.825 -284.975 145.644 -284.975 -182.925 69.2203 145.644 69.2203 123.818 GPRESSURE: 47662000 515.502 -576.353 10.1987 -397.723 -108.048 -25.8652 62.7912 138.923 129.463 PRESSAVG: 47662000 -14.9563 2.2359 35.0664 2.2359 30.3934 4.30246 35.0664 4.30246 21.537 GPRESSAVG: 47662000 -13.3971 0.249112 34.3808 3.44098 29.8535 4.79441 33.6507 3.43488 21.5821 TIMING: 47662000 CPU: 44013.5, 0.00840907/step Wall: 44013.5, 0.00840907/step, 5.46123 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47662000 1862.7982 10392.7606 6884.0784 84.3595 -67811.3691 -481.6326 0.0000 0.0000 21806.1988 -27262.8062 308.2020 -49069.0049 -27090.4878 310.3152 159.5729 178.9724 311528.0473 12.3247 12.6795 LDB: ============= START OF LOAD BALANCING ============== 44018 LDB: ============== END OF LOAD BALANCING =============== 44018 LDB: =============== DONE WITH MIGRATION ================ 44018 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44018.4 LDB: Largest compute 1260 load 0.042590 is 14.1% of average load 0.301400 LDB: Average compute 0.010245 is 3.4% of average load 0.301400 LDB: TIME 44018.4 LOAD: AVG 0.3014 MAX 0.321881 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44018.4 LOAD: AVG 0.3014 MAX 0.321881 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44018.4 LOAD: AVG 0.3014 MAX 0.317647 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44018.4 LDB: =============== DONE WITH MIGRATION ================ 44018.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47662500 159.39 331.387 -123.517 331.387 155.025 -227.143 -123.517 -227.143 -426.956 GPRESSURE: 47662500 190.523 235.808 -122.047 240.666 288.609 -156.123 -55.9431 -340.344 -517.746 PRESSAVG: 47662500 47.4054 7.72701 40.4401 7.72701 -31.588 20.7307 40.4401 20.7307 -6.39699 GPRESSAVG: 47662500 47.7529 9.13383 40.7585 9.09811 -33.4489 22.1191 42.989 20.5266 -6.17501 TIMING: 47662500 CPU: 44017.8, 0.00844577/step Wall: 44017.8, 0.00844577/step, 5.48388 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47662500 1859.2382 10258.5856 6897.0055 86.6341 -67597.5275 -670.8368 0.0000 0.0000 21933.8412 -27233.0598 310.0061 -49166.9011 -27054.5265 310.7637 -37.5137 -12.8712 311415.4794 3.1401 2.7097 PRESSURE: 47663000 656.859 -185.514 -63.7523 -185.514 573.337 153.517 -63.7523 153.517 436.382 GPRESSURE: 47663000 625.968 -166.218 -110.545 -196.836 600.319 247.836 -296.472 181.539 407.057 PRESSAVG: 47663000 54.4022 31.3229 15.454 31.3229 -21.6483 24.0957 15.454 24.0957 -31.2477 GPRESSAVG: 47663000 54.8136 33.3264 14.329 32.0215 -20.9404 23.6412 14.557 26.5633 -31.0146 TIMING: 47663000 CPU: 44021.9, 0.0083689/step Wall: 44021.9, 0.0083689/step, 5.43281 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47663000 1806.1001 10343.8964 6830.8900 85.4581 -67932.1208 -490.1815 0.0000 0.0000 21962.0781 -27393.8795 310.4052 -49355.9576 -27230.7747 309.3792 555.5258 544.4483 310326.5528 0.5020 0.9529 PRESSURE: 47663500 -83.202 50.2324 84.5365 50.2324 8.99595 -360.566 84.5365 -360.566 -843.675 GPRESSURE: 47663500 3.96661 129.122 -128.338 85.4387 -8.00962 -260.098 84.6669 -296.248 -895.765 PRESSAVG: 47663500 40.7532 -17.4152 9.28796 -17.4152 -32.1728 -25.4805 9.28796 -25.4805 -7.13556 GPRESSAVG: 47663500 42.0231 -17.3995 9.98036 -18.3633 -33.8714 -25.274 10.2921 -25.3148 -6.36422 TIMING: 47663500 CPU: 44026.1, 0.00840233/step Wall: 44026.1, 0.00840233/step, 5.45335 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47663500 1845.9207 10247.9224 6797.1248 85.5939 -67941.6323 -643.9502 0.0000 0.0000 22035.7258 -27573.2947 311.4461 -49609.0205 -27393.6186 309.2496 -305.9602 -299.9360 311628.5974 0.4816 0.5958 LDB: ============= START OF LOAD BALANCING ============== 44031.5 LDB: ============== END OF LOAD BALANCING =============== 44031.5 LDB: =============== DONE WITH MIGRATION ================ 44031.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44031.8 LDB: Largest compute 3237 load 0.044839 is 14.9% of average load 0.300402 LDB: Average compute 0.010256 is 3.4% of average load 0.300402 LDB: TIME 44031.8 LOAD: AVG 0.300402 MAX 0.321945 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44031.8 LOAD: AVG 0.300402 MAX 0.321945 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44031.8 LOAD: AVG 0.300402 MAX 0.316879 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44031.8 LDB: =============== DONE WITH MIGRATION ================ 44031.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47664000 -586.397 86.8599 -340.208 86.8599 87.9037 -45.5666 -340.208 -45.5666 73.6696 GPRESSURE: 47664000 -454.866 21.4948 -292.973 18.6177 -53.1917 -21.4033 -389.339 -297.267 139.683 PRESSAVG: 47664000 8.87063 30.7217 -1.67578 30.7217 -58.45 9.94269 -1.67578 9.94269 -13.7412 GPRESSAVG: 47664000 11.099 29.5243 -0.680761 30.3087 -59.7903 9.45379 -3.1743 9.36925 -14.8081 TIMING: 47664000 CPU: 44030.3, 0.00839066/step Wall: 44030.3, 0.00839066/step, 5.4446 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47664000 1886.7456 10336.1010 6837.4080 86.6574 -67794.2797 -669.4786 0.0000 0.0000 22007.7653 -27309.0809 311.0509 -49316.8462 -27144.0898 310.3330 -141.6078 -122.7915 310434.7821 -21.1069 -21.1664 PRESSURE: 47664500 -374.432 -171.255 186.463 -171.255 -788.78 165.868 186.463 165.868 -35.8292 GPRESSURE: 47664500 -351.241 -189.265 163.071 -49.1736 -651.035 139.862 127.685 205.505 -29.5274 PRESSAVG: 47664500 62.8435 9.68003 -23.7576 9.68003 -65.2803 97.0015 -23.7576 97.0015 1.69338 GPRESSAVG: 47664500 63.3176 10.7818 -24.4263 8.24607 -64.9246 98.1745 -24.9686 96.9322 -0.293585 TIMING: 47664500 CPU: 44034.5, 0.00839738/step Wall: 44034.5, 0.00839738/step, 5.4478 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47664500 1958.3403 10105.3704 6840.8647 83.9052 -67420.6016 -768.1951 0.0000 0.0000 21822.9447 -27377.3714 308.4387 -49200.3161 -27212.1537 309.9969 -399.6805 -343.9344 310634.2006 -0.2478 -0.6335 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 168.391 -126.214 98.3363 -126.214 -74.1717 599.461 98.3363 599.461 0.905376 GPRESSURE: 47665000 37.4159 -75.1709 97.5029 177.827 -45.5802 531.583 -30.4877 333.672 77.7217 PRESSAVG: 47665000 79.015 11.9553 -31.2141 11.9553 -41.9252 7.90965 -31.2141 7.90965 -13.3581 GPRESSAVG: 47665000 77.9101 12.8379 -31.1584 11.5613 -41.1071 7.70225 -32.4962 9.56142 -11.2732 TIMING: 47665000 CPU: 44038.8, 0.0084413/step Wall: 44038.8, 0.0084413/step, 5.47512 hours remaining, 3875.500000 MB of memory 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 1853.4084 10374.8614 6806.8239 82.3735 -67887.4629 -670.1849 0.0000 0.0000 22087.2973 -27352.8833 312.1750 -49440.1806 -27196.8675 309.8932 31.7082 23.1858 309373.1036 7.9106 8.5099 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47665000 PRESSURE: 47665500 431.407 -19.674 -67.2465 -19.674 33.8171 -667.095 -67.2465 -667.095 -249.284 GPRESSURE: 47665500 434.632 -109.458 19.5308 -119.831 -82.8171 -416.799 -95.512 -598.34 -84.5688 PRESSAVG: 47665500 57.4732 16.1907 -10.9201 16.1907 12.053 -23.5383 -10.9201 -23.5383 23.2756 GPRESSAVG: 47665500 58.1725 13.2763 -9.72325 17.5172 11.2436 -23.632 -10.6439 -25.0241 23.3065 TIMING: 47665500 CPU: 44042.9, 0.00837508/step Wall: 44042.9, 0.00837508/step, 5.43101 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47665500 1913.5281 10305.4558 6829.9455 86.2936 -67768.0543 -647.9186 0.0000 0.0000 21897.5769 -27383.1730 309.4935 -49280.7499 -27213.6750 310.8698 71.9802 89.0820 309227.2417 30.9339 30.9075 LDB: ============= START OF LOAD BALANCING ============== 44044.9 LDB: ============== END OF LOAD BALANCING =============== 44044.9 LDB: =============== DONE WITH MIGRATION ================ 44044.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44045.3 LDB: Largest compute 1260 load 0.042495 is 14.1% of average load 0.300331 LDB: Average compute 0.010267 is 3.4% of average load 0.300331 LDB: TIME 44045.3 LOAD: AVG 0.300331 MAX 0.322439 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44045.3 LOAD: AVG 0.300331 MAX 0.322439 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44045.3 LOAD: AVG 0.300331 MAX 0.316736 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44045.3 LDB: =============== DONE WITH MIGRATION ================ 44045.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47666000 38.0884 -485.831 -225.564 -485.831 477.916 -80.9385 -225.564 -80.9385 322.046 GPRESSURE: 47666000 7.86757 -254.433 -54.9026 -367.285 592.171 52.285 -323.344 -374.741 304.407 PRESSAVG: 47666000 -16.9691 61.295 -58.9207 61.295 6.75453 -11.772 -58.9207 -11.772 -22.4913 GPRESSAVG: 47666000 -16.3353 63.8051 -58.7063 59.8352 6.14403 -12.1083 -58.8735 -11.5826 -21.0269 TIMING: 47666000 CPU: 44047.2, 0.00841042/step Wall: 44047.2, 0.00841043/step, 5.45276 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47666000 1875.0741 10277.7175 6888.2094 74.0858 -67939.6689 -513.9030 0.0000 0.0000 21807.2678 -27531.2172 308.2171 -49338.4850 -27365.4855 309.9071 279.3501 301.4818 310578.8994 -10.9020 -10.4061 PRESSURE: 47666500 254.06 263.551 -201.052 263.551 -418.805 4.23125 -201.052 4.23125 -523.813 GPRESSURE: 47666500 190.253 218.141 -164.789 162.063 -336.419 83.8084 -273.953 107.536 -439.603 PRESSAVG: 47666500 -18.4816 12.0124 -39.3454 12.0124 25.8887 11.8214 -39.3454 11.8214 6.76922 GPRESSAVG: 47666500 -18.3223 11.1728 -39.9388 12.0604 26.4338 10.1201 -39.7061 13.271 7.1084 TIMING: 47666500 CPU: 44051.4, 0.00841578/step Wall: 44051.4, 0.00841578/step, 5.45506 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47666500 1917.9962 10474.7689 6843.5426 87.0039 -67729.8626 -638.0939 0.0000 0.0000 21716.4277 -27328.2170 306.9332 -49044.6447 -27157.9257 309.6040 -229.5192 -195.2565 310622.8812 4.7254 5.0733 PRESSURE: 47667000 -156.408 -229.26 -15.3539 -229.26 -281.803 -291.544 -15.3539 -291.544 -599.402 GPRESSURE: 47667000 -119.11 -221.992 -26.4416 -279.868 -250.814 -314.724 87.365 -313.758 -707.544 PRESSAVG: 47667000 -58.9466 26.2741 -4.47668 26.2741 52.8907 38.4264 -4.47668 38.4264 -24.8386 GPRESSAVG: 47667000 -60.1574 27.1618 -5.89382 26.3577 53.625 39.4715 -3.64415 39.2477 -25.2623 TIMING: 47667000 CPU: 44055.6, 0.00841704/step Wall: 44055.6, 0.00841704/step, 5.45471 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47667000 1874.2989 10342.9682 6791.3159 88.1187 -67599.0727 -706.7956 0.0000 0.0000 22092.7966 -27116.3699 312.2527 -49209.1665 -26945.4624 310.0683 -345.8706 -359.1559 313088.4832 -10.2982 -10.5982 LDB: ============= START OF LOAD BALANCING ============== 44058.4 LDB: ============== END OF LOAD BALANCING =============== 44058.4 LDB: =============== DONE WITH MIGRATION ================ 44058.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44058.7 LDB: Largest compute 1480 load 0.044473 is 14.8% of average load 0.300262 LDB: Average compute 0.010218 is 3.4% of average load 0.300262 LDB: TIME 44058.7 LOAD: AVG 0.300262 MAX 0.324409 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44058.7 LOAD: AVG 0.300262 MAX 0.324409 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44058.7 LOAD: AVG 0.300262 MAX 0.316193 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44058.7 LDB: =============== DONE WITH MIGRATION ================ 44058.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47667500 310.051 -127.78 -43.6879 -127.78 -41.1287 -357.462 -43.6879 -357.462 -668.623 GPRESSURE: 47667500 230.342 -133.093 -66.0893 -94.5095 -27.3652 -291.753 -174.059 -204.317 -527.096 PRESSAVG: 47667500 13.7244 57.2419 -65.6375 57.2419 4.21808 -6.92966 -65.6375 -6.92966 17.7412 GPRESSAVG: 47667500 13.5913 56.334 -64.3658 57.9464 3.98542 -8.75059 -64.4567 -5.29521 17.9491 TIMING: 47667500 CPU: 44059.8, 0.00842796/step Wall: 44059.8, 0.00842796/step, 5.46062 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47667500 1886.2768 10182.0518 6797.6192 90.6463 -67814.9564 -714.5275 0.0000 0.0000 21997.8203 -27575.0695 310.9103 -49572.8898 -27412.3742 310.1775 -133.2336 -108.0397 310741.1124 11.8945 11.8419 PRESSURE: 47668000 410.963 -123.497 -256.89 -123.497 -748.551 296.796 -256.89 296.796 -462.024 GPRESSURE: 47668000 218.198 -102.74 -343.8 -119.611 -716.494 132.355 -186.222 369.619 -258.482 PRESSAVG: 47668000 16.3259 52.4706 -62.0915 52.4706 -46.7004 44.5841 -62.0915 44.5841 14.8659 GPRESSAVG: 47668000 17.3306 54.4744 -63.138 54.7055 -45.2438 44.1086 -64.0552 43.9703 15.9403 TIMING: 47668000 CPU: 44064, 0.00839863/step Wall: 44064, 0.00839863/step, 5.44045 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47668000 1869.5930 10299.6880 6785.9238 83.6323 -67757.6156 -687.5218 0.0000 0.0000 22099.2121 -27307.0881 312.3434 -49406.3002 -27140.3248 309.5489 -266.5375 -252.2596 311838.4556 -5.1696 -3.9910 PRESSURE: 47668500 -186.464 480.799 -41.7069 480.799 -602.335 -350.541 -41.7069 -350.541 231.961 GPRESSURE: 47668500 -55.7144 496.659 141.237 302.14 -664.342 -138.529 -35.207 -166.259 266.781 PRESSAVG: 47668500 49.4595 58.6381 -47.0008 58.6381 -58.236 -65.4341 -47.0008 -65.4341 -4.20873 GPRESSAVG: 47668500 50.3305 58.183 -47.1209 58.1274 -58.7488 -64.5546 -46.8736 -62.6842 -4.26631 TIMING: 47668500 CPU: 44068.2, 0.00838525/step Wall: 44068.2, 0.00838525/step, 5.43061 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47668500 1869.4061 10270.7093 6826.0406 77.9457 -67810.7492 -543.2034 0.0000 0.0000 21985.5000 -27324.3509 310.7362 -49309.8509 -27153.6582 310.0377 -185.6126 -151.0917 310562.2407 -4.3284 -4.2282 LDB: ============= START OF LOAD BALANCING ============== 44071.8 LDB: ============== END OF LOAD BALANCING =============== 44071.8 LDB: =============== DONE WITH MIGRATION ================ 44071.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44072.2 LDB: Largest compute 3191 load 0.041937 is 14.0% of average load 0.298838 LDB: Average compute 0.010223 is 3.4% of average load 0.298838 LDB: TIME 44072.2 LOAD: AVG 0.298838 MAX 0.32981 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44072.2 LOAD: AVG 0.298838 MAX 0.32981 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44072.2 LOAD: AVG 0.298838 MAX 0.315104 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44072.2 LDB: =============== DONE WITH MIGRATION ================ 44072.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47669000 491.696 -308.473 -91.7886 -308.473 147.238 1.95351 -91.7886 1.95351 574.18 GPRESSURE: 47669000 479.739 -185.239 -105.295 -131.309 336.639 78.1814 87.3449 -25.4447 475.286 PRESSAVG: 47669000 -5.20018 75.5625 8.57615 75.5625 -20.5151 4.26144 8.57615 4.26144 11.0761 GPRESSAVG: 47669000 -3.34069 77.9981 7.55498 73.3058 -20.9908 1.70473 8.38178 7.43548 9.58272 TIMING: 47669000 CPU: 44072.4, 0.00844476/step Wall: 44072.4, 0.00844476/step, 5.46798 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47669000 1855.5618 10389.8268 6875.9744 90.2543 -68038.7999 -449.4091 0.0000 0.0000 22133.8674 -27142.7244 312.8332 -49276.5917 -26977.7892 311.3139 404.3714 430.5544 310352.4482 -4.8797 -4.9163 PRESSURE: 47669500 232.464 93.2129 151.963 93.2129 24.9413 359.769 151.963 359.769 -63.0304 GPRESSURE: 47669500 201.594 31.0376 -21.2743 136.54 135.757 282.918 236.46 459.892 -109.138 PRESSAVG: 47669500 34.7926 -4.53517 -37.396 -4.53517 -7.01702 -59.9512 -37.396 -59.9512 7.60782 GPRESSAVG: 47669500 36.3625 -6.5403 -35.833 -3.89945 -6.95833 -57.3437 -38.3039 -60.3916 9.71229 TIMING: 47669500 CPU: 44076.6, 0.0083935/step Wall: 44076.6, 0.00839349/step, 5.43362 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47669500 1835.5426 10256.4799 6877.3103 78.9336 -67818.4629 -680.8958 0.0000 0.0000 22035.0377 -27416.0546 311.4363 -49451.0923 -27232.7099 310.1093 64.7917 76.0712 310314.6609 11.7945 13.0388 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 10.5895 191.696 -16.0392 191.696 372.339 -66.6614 -16.0392 -66.6614 686.901 GPRESSURE: 47670000 241.414 54.7516 62.5057 208.099 417.933 -171.462 -27.1362 -87.9301 548.295 PRESSAVG: 47670000 67.4302 13.036 -15.5907 13.036 -55.1749 -53.2231 -15.5907 -53.2231 3.77758 GPRESSAVG: 47670000 69.6518 13.9701 -15.3394 11.7817 -56.1792 -53.663 -16.9122 -54.9042 3.64007 TIMING: 47670000 CPU: 44080.8, 0.00847652/step Wall: 44080.8, 0.00847652/step, 5.48619 hours remaining, 3875.500000 MB of memory 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 1866.1849 10287.8294 6848.6971 78.9541 -67893.7957 -538.7571 0.0000 0.0000 22012.6743 -27338.2132 311.1203 -49350.8874 -27163.7049 309.9764 356.6100 402.5474 309499.8610 5.3443 5.7042 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47670000 LDB: ============= START OF LOAD BALANCING ============== 44085.3 LDB: ============== END OF LOAD BALANCING =============== 44085.3 LDB: =============== DONE WITH MIGRATION ================ 44085.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44085.7 LDB: Largest compute 1414 load 0.043110 is 14.3% of average load 0.300648 LDB: Average compute 0.010254 is 3.4% of average load 0.300648 LDB: TIME 44085.7 LOAD: AVG 0.300648 MAX 0.323906 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44085.7 LOAD: AVG 0.300648 MAX 0.323906 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44085.7 LOAD: AVG 0.300648 MAX 0.315671 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44085.7 LDB: =============== DONE WITH MIGRATION ================ 44085.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47670500 390.184 64.2899 30.3308 64.2899 489.78 -39.9339 30.3308 -39.9339 -73.2975 GPRESSURE: 47670500 532.648 -0.0398283 -115.167 -87.8407 487.926 -8.05411 35.4444 -167.392 -115.039 PRESSAVG: 47670500 4.04468 14.5461 9.69767 14.5461 4.35024 -2.15943 9.69767 -2.15943 -0.00526379 GPRESSAVG: 47670500 2.14783 16.2826 10.7714 14.7059 4.82072 -0.951693 11.8249 -5.407 -0.392544 TIMING: 47670500 CPU: 44085.1, 0.0084459/step Wall: 44085.1, 0.0084459/step, 5.4652 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47670500 1908.1105 10321.4953 6866.1102 80.3827 -67611.6113 -623.3849 0.0000 0.0000 22032.8621 -27026.0354 311.4056 -49058.8975 -26853.5969 310.7379 268.8889 301.8450 311288.9936 2.7966 2.1920 PRESSURE: 47671000 89.7273 12.4012 256.94 12.4012 153.747 -525.313 256.94 -525.313 -809.261 GPRESSURE: 47671000 57.0525 17.6307 49.8695 46.4911 202.683 -431.123 269.511 -273.647 -735.727 PRESSAVG: 47671000 -23.2589 -41.7287 -42.167 -41.7287 10.0944 -9.13773 -42.167 -9.13773 -37.5107 GPRESSAVG: 47671000 -22.6387 -42.4934 -42.5717 -40.6961 9.15258 -10.5384 -41.2521 -8.00377 -36.4851 TIMING: 47671000 CPU: 44089.3, 0.00839198/step Wall: 44089.3, 0.00839198/step, 5.42914 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47671000 1857.9686 10379.4945 6828.4531 93.8316 -67517.4671 -727.2844 0.0000 0.0000 21959.3733 -27125.6304 310.3669 -49085.0037 -26963.1156 311.3617 -188.5952 -158.6636 311023.3476 -16.8917 -16.6571 PRESSURE: 47671500 -468.629 -128.977 312.508 -128.977 59.9321 340.347 312.508 340.347 180.745 GPRESSURE: 47671500 -360.798 -109.506 332.699 -215.115 130.397 498.736 195.697 321.4 131.652 PRESSAVG: 47671500 -24.2256 10.4354 13.671 10.4354 26.3104 0.532551 13.671 0.532551 18.8939 GPRESSAVG: 47671500 -25.5083 10.5484 13.4798 10.2371 27.978 3.66532 12.4343 -0.939499 19.8759 TIMING: 47671500 CPU: 44093.4, 0.0083645/step Wall: 44093.4, 0.0083645/step, 5.4102 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47671500 1903.6881 10380.9716 6828.3306 85.4017 -67742.3522 -570.9872 0.0000 0.0000 22012.3567 -27102.5908 311.1158 -49114.9474 -26936.2074 310.9261 -75.9842 -32.9164 310288.4870 6.9929 7.4485 LDB: ============= START OF LOAD BALANCING ============== 44098.8 LDB: ============== END OF LOAD BALANCING =============== 44098.8 LDB: =============== DONE WITH MIGRATION ================ 44098.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44099.1 LDB: Largest compute 1414 load 0.045684 is 15.3% of average load 0.299472 LDB: Average compute 0.010270 is 3.4% of average load 0.299472 LDB: TIME 44099.1 LOAD: AVG 0.299472 MAX 0.323707 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44099.1 LOAD: AVG 0.299472 MAX 0.323707 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44099.1 LOAD: AVG 0.299472 MAX 0.31577 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44099.1 LDB: =============== DONE WITH MIGRATION ================ 44099.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47672000 -38.8111 179.767 81.7917 179.767 224.063 172.423 81.7917 172.423 -71.8302 GPRESSURE: 47672000 20.3037 -25.409 71.4038 232.447 42.1507 65.7359 141.546 193.394 49.2708 PRESSAVG: 47672000 47.0358 -15.7421 21.6709 -15.7421 -31.2801 -55.1674 21.6709 -55.1674 20.8064 GPRESSAVG: 47672000 48.4795 -15.8336 22.4261 -16.9007 -31.3399 -56.3327 22.7885 -52.6717 20.3745 TIMING: 47672000 CPU: 44097.7, 0.00844541/step Wall: 44097.7, 0.00844541/step, 5.46137 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47672000 1933.9587 10245.2407 6836.3253 80.7624 -67717.4474 -606.0707 0.0000 0.0000 21931.0449 -27296.1862 309.9665 -49227.2311 -27119.6807 310.7890 37.8072 37.2417 310292.4143 12.1874 12.5047 PRESSURE: 47672500 -59.7433 392.301 -305.223 392.301 -624.832 275.563 -305.223 275.563 -513.483 GPRESSURE: 47672500 -145.851 530.97 -181.076 256.334 -494.113 235.757 -151.899 163.331 -497.191 PRESSAVG: 47672500 -7.25234 34.1855 -62.862 34.1855 -37.8978 -21.4238 -62.862 -21.4238 -10.0009 GPRESSAVG: 47672500 -8.06107 35.7895 -66.0063 34.9366 -37.1957 -20.252 -64.4141 -22.7708 -7.65713 TIMING: 47672500 CPU: 44101.8, 0.00837374/step Wall: 44101.8, 0.00837374/step, 5.41386 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47672500 1881.8903 10486.1281 6855.4227 90.8177 -67661.3947 -725.7655 0.0000 0.0000 21881.2191 -27191.6822 309.2623 -49072.9013 -27018.5818 310.7769 -399.3527 -379.0515 310176.4565 -18.3837 -17.6380 PRESSURE: 47673000 -487.924 -229.891 -224.265 -229.891 368.027 -261.244 -224.265 -261.244 15.5627 GPRESSURE: 47673000 -421.731 -97.7979 -112.92 -236.426 389.768 -182.067 -345.897 -234.93 58.1247 PRESSAVG: 47673000 1.34798 76.4707 -94.8797 76.4707 -41.529 -44.7348 -94.8797 -44.7348 -5.46115 GPRESSAVG: 47673000 2.23972 75.7389 -94.7083 75.7561 -41.645 -43.5763 -97.0178 -45.0602 -6.69974 TIMING: 47673000 CPU: 44106, 0.00839449/step Wall: 44106, 0.00839449/step, 5.42611 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47673000 1853.3673 10327.6228 6817.3591 85.9170 -67712.0969 -507.6943 0.0000 0.0000 21921.0683 -27214.4566 309.8255 -49135.5249 -27043.3170 310.0008 -34.7783 8.7206 312089.9446 -15.2140 -15.3683 PRESSURE: 47673500 121.498 168.944 4.25103 168.944 454.756 -144.568 4.25103 -144.568 -98.8744 GPRESSURE: 47673500 283.942 168.357 185.034 132.027 377.784 48.2909 -73.4018 -116.996 -118.869 PRESSAVG: 47673500 35.5704 88.5639 -29.6013 88.5639 -14.2336 -38.7836 -29.6013 -38.7836 20.5574 GPRESSAVG: 47673500 35.0584 87.9818 -30.389 88.1417 -15.1004 -39.8324 -28.9616 -39.0158 20.9481 TIMING: 47673500 CPU: 44110.2, 0.00841373/step Wall: 44110.2, 0.00841373/step, 5.43737 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47673500 1885.0851 10390.4508 6936.2476 84.6165 -67783.2652 -647.3398 0.0000 0.0000 21891.8320 -27242.3729 309.4123 -49134.2049 -27080.3443 309.5680 159.1266 180.9522 309199.1771 13.9647 13.6354 LDB: ============= START OF LOAD BALANCING ============== 44112.2 LDB: ============== END OF LOAD BALANCING =============== 44112.2 LDB: =============== DONE WITH MIGRATION ================ 44112.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44112.6 LDB: Largest compute 1414 load 0.043062 is 14.3% of average load 0.300152 LDB: Average compute 0.010249 is 3.4% of average load 0.300152 LDB: TIME 44112.6 LOAD: AVG 0.300152 MAX 0.319627 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44112.6 LOAD: AVG 0.300152 MAX 0.319627 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44112.6 LOAD: AVG 0.300152 MAX 0.316433 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44112.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44112.6 PRESSURE: 47674000 -338.925 463.22 301.859 463.22 264.536 462.145 301.859 462.145 919.486 GPRESSURE: 47674000 -220.648 312.861 244.774 521.132 222.426 325.64 543.658 149.318 904.01 PRESSAVG: 47674000 12.9445 38.3831 -67.3335 38.3831 1.99006 -16.6798 -67.3335 -16.6798 2.93861 GPRESSAVG: 47674000 12.5382 37.0176 -68.115 38.5397 1.60624 -18.3001 -64.8726 -17.4765 2.9162 TIMING: 47674000 CPU: 44114.4, 0.00839665/step Wall: 44114.4, 0.00839666/step, 5.42517 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47674000 1809.9311 10259.9631 6857.6281 76.6641 -67765.2576 -608.5356 0.0000 0.0000 22033.0198 -27336.5869 311.4078 -49369.6067 -27161.5534 309.8735 281.6992 301.9292 308701.2807 5.9577 5.6869 PRESSURE: 47674500 -239.096 169.977 17.8319 169.977 -894.77 -332.502 17.8319 -332.502 197.781 GPRESSURE: 47674500 -418.777 295.013 -75.7422 49.3642 -697.571 -368.6 32.0101 -176.987 264.639 PRESSAVG: 47674500 -39.662 31.5494 -18.7757 31.5494 66.6364 7.83726 -18.7757 7.83726 1.28152 GPRESSAVG: 47674500 -40.536 31.4982 -17.0399 32.4706 66.8778 7.68916 -21.4788 5.76169 3.04997 TIMING: 47674500 CPU: 44118.7, 0.00841728/step Wall: 44118.7, 0.00841728/step, 5.43733 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47674500 1933.0422 10366.1989 6849.2453 86.9494 -67804.8296 -609.1484 0.0000 0.0000 21850.9277 -27327.6146 308.8342 -49178.5423 -27159.9864 310.1559 -312.0287 -283.9031 310412.3849 9.4186 9.7973 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 374.754 15.8101 -276.059 15.8101 448.13 286.633 -276.059 286.633 305.849 GPRESSURE: 47675000 408.859 -5.75154 -334.302 19.8843 341.531 280.799 -268.066 448.919 449.1 PRESSAVG: 47675000 13.5386 -13.1343 -48.988 -13.1343 29.5079 -51.9696 -48.988 -51.9696 -37.6108 GPRESSAVG: 47675000 13.8971 -14.7396 -47.0614 -14.1838 29.5376 -49.9916 -49.2643 -53.3249 -38.3597 TIMING: 47675000 CPU: 44122.9, 0.0084423/step Wall: 44122.9, 0.0084423/step, 5.45232 hours remaining, 3875.500000 MB of memory 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 1874.9892 10258.8620 6860.0227 97.2456 -68043.9606 -333.8635 0.0000 0.0000 21813.3586 -27473.3460 308.3032 -49286.7046 -27299.4402 309.9919 376.2444 399.8300 310408.8664 1.8119 1.6917 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47675000 LDB: ============= START OF LOAD BALANCING ============== 44125.7 LDB: ============== END OF LOAD BALANCING =============== 44125.7 LDB: =============== DONE WITH MIGRATION ================ 44125.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44126 LDB: Largest compute 1282 load 0.042185 is 14.1% of average load 0.300241 LDB: Average compute 0.010261 is 3.4% of average load 0.300241 LDB: TIME 44126 LOAD: AVG 0.300241 MAX 0.32106 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44126 LOAD: AVG 0.300241 MAX 0.32106 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44126 LOAD: AVG 0.300241 MAX 0.31654 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44126 LDB: =============== DONE WITH MIGRATION ================ 44126 Info: useSync: 1 useProxySync: 0 PRESSURE: 47675500 -227.638 366.74 -88.4645 366.74 -110.294 66.8165 -88.4645 66.8165 -46.785 GPRESSURE: 47675500 -49.052 405.15 -126.224 400.105 -186.344 58.2544 -117.053 97.7009 -16.1056 PRESSAVG: 47675500 -22.4849 25.7852 0.617804 25.7852 -56.646 -79.6171 0.617804 -79.6171 -9.27819 GPRESSAVG: 47675500 -22.6591 27.0221 -1.82632 25.3422 -56.7425 -79.1117 -2.06695 -80.0289 -7.78084 TIMING: 47675500 CPU: 44127.1, 0.0084709/step Wall: 44127.1, 0.0084709/step, 5.46962 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47675500 1923.9185 10370.1672 6856.3851 91.6634 -67980.3894 -510.9423 0.0000 0.0000 21991.3467 -27257.8508 310.8188 -49249.1975 -27086.0592 309.3950 -128.2392 -83.8339 309879.5451 -29.4697 -29.0608 PRESSURE: 47676000 89.8764 -212.952 28.9501 -212.952 -13.4003 -50.8676 28.9501 -50.8676 338.766 GPRESSURE: 47676000 137.364 -268.011 47.3529 -29.4047 -65.5149 -90.5707 98.3123 -160.234 460.68 PRESSAVG: 47676000 42.0696 74.214 -27.3507 74.214 57.2818 22.0769 -27.3507 22.0769 28.5515 GPRESSAVG: 47676000 41.1023 71.9161 -27.1302 73.7005 57.8347 21.7873 -27.0122 22.3448 27.5898 TIMING: 47676000 CPU: 44131.3, 0.00844001/step Wall: 44131.3, 0.00844001/step, 5.44849 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47676000 1856.1241 10380.1203 6868.3805 89.6693 -67480.2800 -816.7271 0.0000 0.0000 21761.8095 -27340.9033 307.5746 -49102.7129 -27169.0292 308.9805 138.4142 177.5094 309597.3011 42.6343 42.1756 PRESSURE: 47676500 353.245 257.699 321.001 257.699 3.70299 -77.2623 321.001 -77.2623 319.413 GPRESSURE: 47676500 325.629 114.61 199.025 122.313 60.784 -190.93 425.459 3.7084 391.803 PRESSAVG: 47676500 -62.4121 124.476 -40.0828 124.476 9.86507 -7.95672 -40.0828 -7.95672 15.9087 GPRESSAVG: 47676500 -63.5132 123.347 -39.8849 124.802 8.0189 -7.78946 -42.2227 -7.10027 14.225 TIMING: 47676500 CPU: 44135.6, 0.00847825/step Wall: 44135.6, 0.00847825/step, 5.47201 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47676500 1827.7669 10306.1967 6852.9453 99.7777 -67765.4284 -469.0106 0.0000 0.0000 21727.9608 -27419.7915 307.0962 -49147.7523 -27253.8684 308.6335 225.4536 259.4052 311918.8062 -12.2128 -13.7564 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 ============== 44139.6 LDB: Largest compute 89 load 0.043349 is 14.4% of average load 0.300080 LDB: Average compute 0.010254 is 3.4% of average load 0.300080 LDB: TIME 44139.6 LOAD: AVG 0.30008 MAX 0.333616 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44139.6 LOAD: AVG 0.30008 MAX 0.333616 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44139.6 LOAD: AVG 0.30008 MAX 0.316447 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44139.6 LDB: =============== DONE WITH MIGRATION ================ 44139.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47677000 -444.688 -65.0629 -53.5076 -65.0629 -229.574 209.386 -53.5076 209.386 -302.005 GPRESSURE: 47677000 -410.481 -30.0305 -114.001 -40.6956 -195.748 232.257 102.792 124.303 -265.956 PRESSAVG: 47677000 0.7012 66.9852 37.7073 66.9852 20.9048 9.6031 37.7073 9.6031 9.74028 GPRESSAVG: 47677000 0.911865 68.9837 36.0015 65.2863 19.4008 10.0971 38.4033 10.6497 11.5235 TIMING: 47677000 CPU: 44139.8, 0.00847802/step Wall: 44139.8, 0.00847802/step, 5.47068 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47677000 1870.8235 10217.2341 6917.6427 93.1357 -67627.2381 -717.1365 0.0000 0.0000 21827.5890 -27417.9495 308.5043 -49245.5385 -27239.9605 308.1581 -325.4223 -290.7283 311139.4196 10.4487 10.6121 PRESSURE: 47677500 -184.448 -219.505 112.086 -219.505 494.259 220.767 112.086 220.767 79.3534 GPRESSURE: 47677500 -57.2376 -281.444 39.1355 -200.761 497.818 140.547 120.865 154.985 9.41479 PRESSAVG: 47677500 55.9507 34.7989 -31.5639 34.7989 -74.5852 -37.3494 -31.5639 -37.3494 -2.63396 GPRESSAVG: 47677500 53.809 34.8329 -33.7328 35.4706 -73.4262 -37.0307 -32.3124 -38.2394 -2.36731 TIMING: 47677500 CPU: 44144.1, 0.00850692/step Wall: 44144.1, 0.00850692/step, 5.48815 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47677500 1855.1865 10411.0091 6867.2634 73.8848 -67904.3330 -657.4721 0.0000 0.0000 21991.9445 -27362.5168 310.8273 -49354.4613 -27188.9536 309.9639 129.7217 149.9983 311043.3883 -7.0895 -7.3282 PRESSURE: 47678000 93.8778 132.471 -331.38 132.471 45.6375 7.19493 -331.38 7.19493 339.495 GPRESSURE: 47678000 267.433 120.962 -425.254 -4.23715 75.726 -6.79415 -196.124 -40.3585 209.231 PRESSAVG: 47678000 35.7335 28.7878 44.316 28.7878 8.13339 28.3308 44.316 28.3308 -3.73948 GPRESSAVG: 47678000 36.9308 27.895 43.4859 30.478 9.55031 28.8872 42.3164 26.5264 -6.49948 TIMING: 47678000 CPU: 44148.3, 0.00854545/step Wall: 44148.3, 0.00854545/step, 5.51181 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47678000 1881.3726 10293.1606 6875.2476 74.9859 -67974.8070 -527.1018 0.0000 0.0000 21990.4103 -27386.7317 310.8056 -49377.1420 -27207.7591 309.3882 159.6700 184.1301 310078.4687 13.3758 13.3272 LDB: ============= START OF LOAD BALANCING ============== 44152.9 LDB: ============== END OF LOAD BALANCING =============== 44152.9 LDB: =============== DONE WITH MIGRATION ================ 44152.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44153.2 LDB: Largest compute 89 load 0.043504 is 14.5% of average load 0.300959 LDB: Average compute 0.010273 is 3.4% of average load 0.300959 LDB: TIME 44153.2 LOAD: AVG 0.300959 MAX 0.325743 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44153.2 LOAD: AVG 0.300959 MAX 0.325743 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44153.2 LOAD: AVG 0.300959 MAX 0.316655 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44153.2 LDB: =============== DONE WITH MIGRATION ================ 44153.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47678500 85.6134 122.112 -101.314 122.112 267.316 218.637 -101.314 218.637 539.62 GPRESSURE: 47678500 175.152 -13.4391 -141.089 125.358 346.38 67.4265 38.9478 144.098 438.318 PRESSAVG: 47678500 -40.9223 52.0967 38.1233 52.0967 -6.98585 -5.50266 38.1233 -5.50266 -7.22186 GPRESSAVG: 47678500 -42.2153 51.5929 37.8688 50.8475 -5.67796 -7.23453 37.9124 -5.50301 -8.51061 TIMING: 47678500 CPU: 44152.6, 0.00850035/step Wall: 44152.6, 0.00850035/step, 5.48155 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47678500 1921.9054 10393.4760 6876.7794 89.5721 -67958.1987 -446.2416 0.0000 0.0000 22083.1096 -27039.5978 312.1158 -49122.7074 -26869.4424 310.5332 297.5167 319.9499 309740.9206 -18.3767 -18.8013 PRESSURE: 47679000 340.355 56.5006 -64.0638 56.5006 87.1317 174.82 -64.0638 174.82 -26.5376 GPRESSURE: 47679000 285.152 -69.141 48.5113 278.001 119.833 146.062 253.836 -35.9129 73.0259 PRESSAVG: 47679000 20.3365 51.6499 -6.44094 51.6499 16.922 8.91624 -6.44094 8.91624 1.48935 GPRESSAVG: 47679000 19.9234 49.0531 -6.12792 53.4622 15.9928 10.789 -6.29418 7.3548 2.50655 TIMING: 47679000 CPU: 44156.8, 0.00836701/step Wall: 44156.8, 0.00836701/step, 5.39439 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47679000 1828.3317 10286.2731 6920.2547 80.7992 -67717.1103 -535.8278 0.0000 0.0000 21838.0879 -27299.1915 308.6527 -49137.2793 -27127.6253 309.9648 133.6498 159.3370 310923.4566 12.9160 12.8076 PRESSURE: 47679500 154.42 114.047 282.19 114.047 232.989 -277.236 282.19 -277.236 -352.473 GPRESSURE: 47679500 17.1551 170.712 257.91 283.322 345.056 -217.066 189.379 -290.342 -334.892 PRESSAVG: 47679500 -2.99561 -20.2103 65.5779 -20.2103 -48.2405 9.90665 65.5779 9.90665 31.9972 GPRESSAVG: 47679500 -5.15859 -19.3363 67.6697 -20.22 -47.628 9.88575 64.49 9.11753 31.4349 TIMING: 47679500 CPU: 44161, 0.00840328/step Wall: 44161, 0.00840328/step, 5.41662 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47679500 1926.9750 10393.5281 6836.0634 70.9386 -67680.3613 -655.6234 0.0000 0.0000 21822.9883 -27285.4912 308.4393 -49108.4795 -27109.2485 310.8332 11.6454 9.1062 311675.6932 -6.4130 -7.1172 LDB: ============= START OF LOAD BALANCING ============== 44166.3 LDB: ============== END OF LOAD BALANCING =============== 44166.3 LDB: =============== DONE WITH MIGRATION ================ 44166.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44166.7 LDB: Largest compute 1414 load 0.043872 is 14.6% of average load 0.300663 LDB: Average compute 0.010227 is 3.4% of average load 0.300663 LDB: TIME 44166.7 LOAD: AVG 0.300663 MAX 0.325991 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44166.7 LOAD: AVG 0.300663 MAX 0.325991 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44166.7 LOAD: AVG 0.300663 MAX 0.316955 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44166.7 LDB: =============== DONE WITH MIGRATION ================ 44166.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47680000 -1048.64 422.78 277.55 422.78 -537.508 -510.152 277.55 -510.152 -602.216 GPRESSURE: 47680000 -912.554 390.839 295.058 232.129 -611.5 -669.107 135.245 -266.828 -603.158 PRESSAVG: 47680000 33.9782 67.3096 26.7947 67.3096 -43.7311 -32.6468 26.7947 -32.6468 -17.6288 GPRESSAVG: 47680000 35.7222 67.9864 25.6329 66.9501 -45.0677 -32.3316 25.7498 -31.5658 -18.7531 TIMING: 47680000 CPU: 44165.2, 0.00846928/step Wall: 44165.2, 0.00846928/step, 5.45798 hours remaining, 3875.500000 MB of memory 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 1913.6706 10418.6482 6822.1029 85.4144 -67529.1907 -719.7465 0.0000 0.0000 21829.1666 -27179.9346 308.5266 -49009.1012 -27008.5203 308.8057 -729.4552 -709.0705 310823.1428 -9.1272 -9.3662 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47680000 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: 47680500 659.219 507.643 -138.099 507.643 -154.619 178.752 -138.099 178.752 81.6468 GPRESSURE: 47680500 665.712 434.777 -146.242 625.048 -114.55 241.979 -278.11 100.784 46.7097 PRESSAVG: 47680500 -19.5378 -18.9786 -6.09963 -18.9786 24.4625 -43.4404 -6.09963 -43.4404 5.69035 GPRESSAVG: 47680500 -19.9202 -18.5183 -7.01654 -18.1054 23.6069 -44.0504 -8.22321 -43.1625 6.75157 TIMING: 47680500 CPU: 44169.5, 0.00868316/step Wall: 44169.5, 0.00868316/step, 5.59461 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47680500 1819.2783 10368.1726 6911.3259 80.6119 -67982.6061 -532.9256 0.0000 0.0000 21790.5369 -27545.6061 307.9806 -49336.1430 -27380.0902 310.4602 195.4156 199.2907 308914.3576 3.5384 3.4794 PRESSURE: 47681000 207.935 -152.095 86.0275 -152.095 164.186 18.4803 86.0275 18.4803 -8.98387 GPRESSURE: 47681000 349.455 -338.4 33.324 -49.771 41.6756 270.433 5.92348 -267.564 12.5714 PRESSAVG: 47681000 0.592277 50.8506 31.6253 50.8506 -37.4876 19.9778 31.6253 19.9778 -13.0195 GPRESSAVG: 47681000 0.597118 48.5946 32.2274 50.508 -38.2458 18.0474 33.3788 21.5528 -13.0845 TIMING: 47681000 CPU: 44173.8, 0.00846488/step Wall: 44173.8, 0.00846488/step, 5.4528 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47681000 1874.5200 10442.8828 6863.6213 89.8141 -67785.4164 -506.5358 0.0000 0.0000 21841.1001 -27180.0140 308.6953 -49021.1141 -27012.1096 309.8755 121.0457 134.5674 311014.1087 -16.6383 -16.9111 PRESSURE: 47681500 -322.164 108.184 121.193 108.184 152.703 199.761 121.193 199.761 -730.256 GPRESSURE: 47681500 -292.607 30.5483 334.428 105.305 149.277 246.9 22.4166 279.043 -661.716 PRESSAVG: 47681500 29.3243 -2.6867 -7.11352 -2.6867 -29.9811 -11.2765 -7.11352 -11.2765 10.3456 GPRESSAVG: 47681500 29.0941 -4.16154 -6.65925 -3.79634 -29.9273 -10.7813 -6.6205 -12.9799 10.8664 TIMING: 47681500 CPU: 44178, 0.00842393/step Wall: 44178, 0.00842393/step, 5.42525 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47681500 1828.4088 10274.8703 6857.5417 80.0498 -67677.0800 -672.3372 0.0000 0.0000 21923.0300 -27385.5166 309.8533 -49308.5465 -27200.1523 309.4174 -299.9056 -268.3488 311338.7578 3.2296 3.3444 LDB: ============= START OF LOAD BALANCING ============== 44180 LDB: ============== END OF LOAD BALANCING =============== 44180 LDB: =============== DONE WITH MIGRATION ================ 44180 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44180.3 LDB: Largest compute 1414 load 0.044296 is 14.8% of average load 0.299396 LDB: Average compute 0.010213 is 3.4% of average load 0.299396 LDB: TIME 44180.3 LOAD: AVG 0.299396 MAX 0.318717 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44180.3 LOAD: AVG 0.299396 MAX 0.318717 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44180.3 LOAD: AVG 0.299396 MAX 0.315478 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44180.3 LDB: =============== DONE WITH MIGRATION ================ 44180.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47682000 -75.2976 461.863 -213.997 461.863 -415.726 -20.1721 -213.997 -20.1721 -190.709 GPRESSURE: 47682000 -65.4831 293.043 -103.618 532.848 -242.388 99.4191 -261.124 -315.76 -276.926 PRESSAVG: 47682000 20.8094 19.8536 67.1258 19.8536 -19.494 -32.5027 67.1258 -32.5027 0.795353 GPRESSAVG: 47682000 22.5947 21.5826 66.2771 19.0726 -17.8648 -31.1836 68.2601 -33.3123 -0.844394 TIMING: 47682000 CPU: 44182.2, 0.00845692/step Wall: 44182.2, 0.00845692/step, 5.44532 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47682000 1868.0395 10332.9021 6813.1811 80.7948 -67643.3418 -569.7386 0.0000 0.0000 21919.9467 -27198.2163 309.8097 -49118.1630 -27023.1667 309.4929 -227.2440 -194.9323 311587.8428 0.7036 1.2952 PRESSURE: 47682500 693.519 -99.4835 67.7109 -99.4835 -89.1161 -149.667 67.7109 -149.667 489.834 GPRESSURE: 47682500 609.819 -188.599 81.9123 -88.4219 61.5515 -319.648 -24.5221 -99.4061 478.211 PRESSAVG: 47682500 -3.92799 10.2986 14.3233 10.2986 -78.584 -12.2426 14.3233 -12.2426 32.5048 GPRESSAVG: 47682500 -4.29813 7.07255 15.9679 10.8427 -77.9801 -11.9988 9.84149 -12.0986 33.0966 TIMING: 47682500 CPU: 44186.5, 0.00850445/step Wall: 44186.5, 0.00850445/step, 5.47474 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47682500 1799.5675 10339.6342 6848.1027 94.9510 -67749.9676 -491.5983 0.0000 0.0000 21917.6464 -27241.6640 309.7772 -49159.3104 -27073.6331 309.4710 364.7456 383.1938 309431.8638 -16.6691 -16.3939 PRESSURE: 47683000 -89.0388 440.179 89.5414 440.179 -648.641 -22.2685 89.5414 -22.2685 -71.8386 GPRESSURE: 47683000 -135.252 427.405 67.6749 234.389 -546.806 -238.486 17.5629 -73.1951 -68.4191 PRESSAVG: 47683000 -0.592516 17.228 -35.571 17.228 24.4925 -7.176 -35.571 -7.176 -26.7816 GPRESSAVG: 47683000 -1.85603 16.4412 -36.3039 15.4885 25.6465 -9.14909 -35.9182 -4.22742 -25.9967 TIMING: 47683000 CPU: 44190.7, 0.00842908/step Wall: 44190.7, 0.00842908/step, 5.42505 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47683000 1817.7936 10293.4772 6885.5543 75.4039 -67549.7364 -804.2137 0.0000 0.0000 22291.4476 -26990.2735 315.0604 -49281.7211 -26806.1489 311.1722 -269.8395 -250.1590 310947.4900 -0.9605 -0.7354 LDB: ============= START OF LOAD BALANCING ============== 44193.5 LDB: ============== END OF LOAD BALANCING =============== 44193.5 LDB: =============== DONE WITH MIGRATION ================ 44193.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44193.8 LDB: Largest compute 1260 load 0.044249 is 14.7% of average load 0.301120 LDB: Average compute 0.010231 is 3.4% of average load 0.301120 LDB: TIME 44193.9 LOAD: AVG 0.30112 MAX 0.324444 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44193.9 LOAD: AVG 0.30112 MAX 0.324444 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44193.9 LOAD: AVG 0.30112 MAX 0.317675 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44193.9 LDB: =============== DONE WITH MIGRATION ================ 44193.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47683500 174.151 -795.785 -118.447 -795.785 -233.405 81.7894 -118.447 81.7894 49.274 GPRESSURE: 47683500 127.116 -669.75 -74.1846 -697.969 -135.66 -70.9076 -63.4761 -99.9521 49.0093 PRESSAVG: 47683500 -24.8549 53.3031 46.6524 53.3031 -43.6886 -17.1174 46.6524 -17.1174 -1.23358 GPRESSAVG: 47683500 -25.8489 53.2726 47.3634 53.2486 -43.7598 -17.042 47.4764 -17.9869 1.10344 TIMING: 47683500 CPU: 44194.9, 0.00847412/step Wall: 44194.9, 0.00847412/step, 5.45286 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47683500 1876.7944 10503.3707 6918.8640 87.9446 -67888.1188 -521.3449 0.0000 0.0000 21956.7657 -27065.7242 310.3301 -49022.4899 -26894.5023 311.4255 -3.3264 13.4884 312368.1174 -23.2590 -22.8351 PRESSURE: 47684000 199.378 15.0694 344.878 15.0694 375.507 -174.533 344.878 -174.533 611.278 GPRESSURE: 47684000 376.899 14.7112 456.435 -29.6349 274.44 -61.2593 364.933 2.93106 533.769 PRESSAVG: 47684000 14.8584 -13.9059 64.746 -13.9059 -9.09979 -36.8297 64.746 -36.8297 24.519 GPRESSAVG: 47684000 12.9335 -12.8388 65.2303 -14.5806 -10.5238 -37.1369 61.4894 -38.3636 25.3817 TIMING: 47684000 CPU: 44199.1, 0.00839889/step Wall: 44199.1, 0.00839889/step, 5.40329 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47684000 1887.3079 10421.3574 6838.2964 79.8183 -67840.3232 -524.5357 0.0000 0.0000 21885.6667 -27252.4121 309.3252 -49138.0789 -27083.1543 310.4741 395.3876 395.0361 310120.4427 10.0925 9.2638 PRESSURE: 47684500 -131.377 -259.601 -496.719 -259.601 490.007 136.485 -496.719 136.485 -418.229 GPRESSURE: 47684500 -229.779 -245.838 -295.575 -175.886 504.792 14.8559 -479.073 174.297 -303.289 PRESSAVG: 47684500 36.1826 -4.29381 25.5633 -4.29381 -21.797 -22.5136 25.5633 -22.5136 14.5971 GPRESSAVG: 47684500 35.0948 -3.26028 24.9043 -4.27283 -21.8708 -23.0974 28.8357 -24.9226 13.9916 TIMING: 47684500 CPU: 44203.3, 0.00843465/step Wall: 44203.3, 0.00843465/step, 5.42512 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47684500 1876.8875 10373.4861 6834.2894 83.0733 -67881.6881 -557.1257 0.0000 0.0000 21945.6221 -27325.4554 310.1726 -49271.0775 -27155.7636 310.0024 -19.8661 -9.4254 310465.3332 9.6609 9.0719 LDB: ============= START OF LOAD BALANCING ============== 44207 LDB: ============== END OF LOAD BALANCING =============== 44207 LDB: =============== DONE WITH MIGRATION ================ 44207 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44207.3 LDB: Largest compute 3236 load 0.044435 is 14.9% of average load 0.299194 LDB: Average compute 0.010216 is 3.4% of average load 0.299194 LDB: TIME 44207.3 LOAD: AVG 0.299194 MAX 0.323315 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44207.3 LOAD: AVG 0.299194 MAX 0.323315 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44207.3 LOAD: AVG 0.299194 MAX 0.315334 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44207.3 LDB: =============== DONE WITH MIGRATION ================ 44207.4 Info: useSync: 1 useProxySync: 0 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 265.178 -40.6569 -222.288 -40.6569 -553.816 -125.378 -222.288 -125.378 -423.092 GPRESSURE: 47685000 289.932 -43.2552 -239.691 -292.437 -564.354 -118.416 -76.2151 18.6374 -307.577 PRESSAVG: 47685000 22.0426 4.2977 9.01979 4.2977 8.2829 -24.2534 9.01979 -24.2534 -19.3781 GPRESSAVG: 47685000 24.4654 2.63024 9.33424 4.71411 6.57831 -25.711 10.9415 -22.6981 -19.1856 TIMING: 47685000 CPU: 44207.6, 0.00850264/step Wall: 44207.6, 0.00850264/step, 5.46767 hours remaining, 3875.500000 MB of memory 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 1913.9759 10307.4836 6945.4570 91.5365 -67567.4451 -727.1753 0.0000 0.0000 22061.1860 -26974.9813 311.8059 -49036.1673 -26800.1224 310.9993 -237.2434 -193.9996 310924.8686 3.6491 3.9527 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47685000 PRESSURE: 47685500 413.497 -153.839 227.803 -153.839 272.711 90.4805 227.803 90.4805 164.23 GPRESSURE: 47685500 453.091 -275.147 395.406 -19.8484 305.383 25.3419 128.199 109.962 107.694 PRESSAVG: 47685500 31.7315 -26.6238 12.4073 -26.6238 6.633 -83.6167 12.4073 -83.6167 -18.1172 GPRESSAVG: 47685500 31.2904 -26.887 11.1945 -25.8062 6.08491 -84.4724 12.6918 -84.3833 -18.7242 TIMING: 47685500 CPU: 44211.8, 0.00845005/step Wall: 44211.8, 0.00845005/step, 5.43268 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47685500 1873.6769 10432.7294 6863.2149 80.7596 -67581.1258 -515.4376 0.0000 0.0000 22049.4803 -26796.7022 311.6405 -48846.1826 -26620.1187 312.0780 283.4794 288.7228 310926.9501 6.7491 6.2170 PRESSURE: 47686000 -308.344 117.448 389.246 117.448 -834.662 207.836 389.246 207.836 -217.974 GPRESSURE: 47686000 -467.902 -2.73315 318.486 194.803 -670.079 116.832 240.232 52.8734 -179.394 PRESSAVG: 47686000 43.0451 -24.3119 38.1595 -24.3119 -21.1079 22.0508 38.1595 22.0508 -21.3106 GPRESSAVG: 47686000 45.5074 -26.8348 37.501 -23.3072 -21.0398 20.8436 37.3445 19.8933 -21.1704 TIMING: 47686000 CPU: 44216, 0.00846789/step Wall: 44216, 0.00846789/step, 5.44297 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47686000 1895.6613 10398.5815 6858.9596 81.5710 -67525.1359 -788.1836 0.0000 0.0000 21912.1109 -27166.4352 309.6989 -49078.5461 -27003.6795 310.8488 -453.6598 -439.1248 310205.6343 0.2088 1.0991 LDB: ============= START OF LOAD BALANCING ============== 44220.6 LDB: ============== END OF LOAD BALANCING =============== 44220.6 LDB: =============== DONE WITH MIGRATION ================ 44220.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44220.9 LDB: Largest compute 145 load 0.043799 is 14.6% of average load 0.299811 LDB: Average compute 0.010215 is 3.4% of average load 0.299811 LDB: TIME 44220.9 LOAD: AVG 0.299811 MAX 0.325362 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44220.9 LOAD: AVG 0.299811 MAX 0.325362 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44220.9 LOAD: AVG 0.299811 MAX 0.316022 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44220.9 LDB: =============== DONE WITH MIGRATION ================ 44220.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47686500 -239.981 50.192 281.29 50.192 531.057 101.51 281.29 101.51 467.978 GPRESSURE: 47686500 -88.3056 29.4935 304.717 51.131 542.107 156.913 314.719 -87.2768 390.673 PRESSAVG: 47686500 99.2771 -71.5714 -8.09381 -71.5714 -38.9095 -46.7018 -8.09381 -46.7018 8.18272 GPRESSAVG: 47686500 98.973 -71.0711 -6.86097 -72.5319 -37.7035 -46.3929 -7.08109 -44.1695 5.42946 TIMING: 47686500 CPU: 44220.3, 0.00847649/step Wall: 44220.3, 0.00847649/step, 5.44732 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47686500 1886.6528 10295.7409 6848.9474 76.6742 -67660.1358 -603.5442 0.0000 0.0000 21962.8768 -27192.7879 310.4164 -49155.6646 -27021.9185 311.3557 253.0182 281.4913 311539.0274 22.8501 22.2330 PRESSURE: 47687000 -43.0472 193.624 -31.1902 193.624 -151.961 331.037 -31.1902 331.037 325.282 GPRESSURE: 47687000 -24.2856 236.888 51.6349 344.945 -98.0708 381.297 -149.599 228.457 316.972 PRESSAVG: 47687000 45.6672 0.0939334 37.8501 0.0939334 -29.3262 11.9262 37.8501 11.9262 12.8612 GPRESSAVG: 47687000 46.0555 2.30838 38.6814 1.20255 -29.4745 13.5036 37.7616 14.8321 13.485 TIMING: 47687000 CPU: 44224.5, 0.00845523/step Wall: 44224.5, 0.00845523/step, 5.43249 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47687000 1857.4227 10338.6063 6816.1743 91.6870 -67661.6986 -623.5401 0.0000 0.0000 22036.1185 -27145.2299 311.4516 -49181.3484 -26963.8229 309.9773 43.4246 64.8718 311544.0499 9.7341 10.0220 PRESSURE: 47687500 105.537 -39.3351 309.638 -39.3351 -290.553 -152.599 309.638 -152.599 244.288 GPRESSURE: 47687500 275.268 -106.364 484.907 -15.7581 -207.213 -18.4043 407.117 -206.578 48.5785 PRESSAVG: 47687500 68.5594 3.72328 -9.09249 3.72328 38.0629 38.6401 -9.09249 38.6401 -9.72597 GPRESSAVG: 47687500 69.8316 1.8233 -9.05899 3.85327 38.1678 40.7067 -8.22939 37.3547 -10.7161 TIMING: 47687500 CPU: 44228.7, 0.00845462/step Wall: 44228.7, 0.00845462/step, 5.43092 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47687500 1902.4999 10411.1706 6875.4179 74.6519 -67840.4971 -500.7636 0.0000 0.0000 22089.2502 -26988.2703 312.2026 -49077.5205 -26818.8966 311.4907 19.7573 38.8777 310231.1630 32.2988 32.4278 LDB: ============= START OF LOAD BALANCING ============== 44234.1 LDB: ============== END OF LOAD BALANCING =============== 44234.1 LDB: =============== DONE WITH MIGRATION ================ 44234.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44234.4 LDB: Largest compute 1260 load 0.042694 is 14.2% of average load 0.300241 LDB: Average compute 0.010250 is 3.4% of average load 0.300241 LDB: TIME 44234.4 LOAD: AVG 0.300241 MAX 0.32756 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44234.4 LOAD: AVG 0.300241 MAX 0.32756 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44234.4 LOAD: AVG 0.300241 MAX 0.316512 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44234.4 LDB: =============== DONE WITH MIGRATION ================ 44234.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47688000 -95.5993 -95.8523 -154.104 -95.8523 159.425 32.9336 -154.104 32.9336 557.581 GPRESSURE: 47688000 -9.88402 -59.2815 -246.612 -137.157 134.641 153.476 -90.6995 -122.469 517.623 PRESSAVG: 47688000 18.0721 -30.7891 12.217 -30.7891 13.2931 -75.0936 12.217 -75.0936 11.9128 GPRESSAVG: 47688000 20.6833 -28.7425 12.0369 -31.7963 14.6829 -77.3266 14.4838 -74.127 12.4311 TIMING: 47688000 CPU: 44233, 0.00844581/step Wall: 44233, 0.00844581/step, 5.42409 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47688000 1871.3470 10422.8259 6828.9825 87.6498 -67842.5271 -582.7661 0.0000 0.0000 21890.1698 -27324.3182 309.3888 -49214.4880 -27152.4958 310.9208 207.1359 214.1266 310346.2113 14.4260 15.9324 PRESSURE: 47688500 -222.504 -265.618 292.272 -265.618 -94.0372 259.453 292.272 259.453 221.707 GPRESSURE: 47688500 -71.7552 -205.018 483.36 -320.557 -152.327 331.35 -46.9588 233.526 140.453 PRESSAVG: 47688500 -20.6917 -14.4724 5.55672 -14.4724 -27.1881 -61.6093 5.55672 -61.6093 -4.61692 GPRESSAVG: 47688500 -19.3918 -16.1795 5.31597 -12.6709 -27.4739 -62.3113 4.76732 -62.1024 -4.52554 TIMING: 47688500 CPU: 44237.2, 0.00841308/step Wall: 44237.2, 0.00841308/step, 5.4019 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47688500 1868.1045 10311.5615 6875.3068 78.2450 -67749.4888 -607.3757 0.0000 0.0000 21871.4256 -27352.2210 309.1239 -49223.6466 -27186.7951 309.8231 -31.6112 -27.8764 311590.5735 -17.4989 -17.1304 PRESSURE: 47689000 96.4136 -90.4296 88.7258 -90.4296 -176.885 -391.884 88.7258 -391.884 64.3954 GPRESSURE: 47689000 225.489 -190.52 128.627 97.7092 -197.771 -338.18 58.4934 -472.43 43.4692 PRESSAVG: 47689000 45.3811 3.60117 -45.8077 3.60117 -33.9554 -27.1958 -45.8077 -27.1958 6.57668 GPRESSAVG: 47689000 44.8712 4.00424 -47.8617 3.54991 -34.0291 -27.2907 -46.9751 -27.5259 6.70852 TIMING: 47689000 CPU: 44241.4, 0.00841353/step Wall: 44241.4, 0.00841353/step, 5.40102 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47689000 1867.6325 10362.3036 6805.4257 81.0376 -67993.3165 -438.5446 0.0000 0.0000 21783.6999 -27531.7618 307.8840 -49315.4617 -27360.9250 309.2761 -5.3586 23.7292 310659.1406 6.0008 5.8502 PRESSURE: 47689500 197.139 8.69189 48.5059 8.69189 -94.3489 719.262 48.5059 719.262 250.2 GPRESSURE: 47689500 307.403 -33.9474 127.678 426.103 -109.651 492.42 -155.543 654.983 177.402 PRESSAVG: 47689500 7.72528 24.2436 77.9286 24.2436 -8.70839 6.23487 77.9286 6.23487 -12.3914 GPRESSAVG: 47689500 8.02826 25.2415 79.23 24.7418 -8.06693 4.49292 77.1954 5.88335 -13.4443 TIMING: 47689500 CPU: 44245.6, 0.00849011/step Wall: 44245.6, 0.00849011/step, 5.449 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47689500 1895.5177 10436.1882 6869.2708 84.3449 -67895.2066 -609.0083 0.0000 0.0000 22072.5408 -27146.3524 311.9664 -49218.8932 -26970.5524 310.0692 117.6633 125.0512 311184.6895 -4.4582 -4.4943 LDB: ============= START OF LOAD BALANCING ============== 44247.6 LDB: ============== END OF LOAD BALANCING =============== 44247.6 LDB: =============== DONE WITH MIGRATION ================ 44247.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44247.9 LDB: Largest compute 145 load 0.044459 is 14.9% of average load 0.298385 LDB: Average compute 0.010202 is 3.4% of average load 0.298385 LDB: TIME 44247.9 LOAD: AVG 0.298385 MAX 0.320578 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44247.9 LOAD: AVG 0.298385 MAX 0.320578 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44247.9 LOAD: AVG 0.298385 MAX 0.31467 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44247.9 LDB: =============== DONE WITH MIGRATION ================ 44247.9 Info: useSync: 1 useProxySync: 0 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 -160.875 23.7795 144.978 23.7795 81.6974 -19.2746 144.978 -19.2746 -235.584 GPRESSURE: 47690000 -92.55 55.6772 126.814 -56.1577 -62.5898 -130.943 242.924 161.447 -133.74 PRESSAVG: 47690000 35.4926 -16.9409 49.0492 -16.9409 -26.1766 51.1204 49.0492 51.1204 -2.4459 GPRESSAVG: 47690000 34.5024 -15.6901 51.1345 -15.2474 -24.2218 51.2266 50.7649 51.3524 -0.567409 TIMING: 47690000 CPU: 44249.8, 0.00844874/step Wall: 44249.8, 0.00844874/step, 5.42127 hours remaining, 3875.500000 MB of memory 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 1844.9765 10291.2740 6818.3818 75.3549 -67904.5994 -416.1244 0.0000 0.0000 22019.3337 -27271.4029 311.2144 -49290.7367 -27093.4444 310.7127 -104.9207 -96.2934 311352.0215 2.2900 3.2377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47690000 PRESSURE: 47690500 53.9767 91.3031 -57.9839 91.3031 -346.257 123.406 -57.9839 123.406 -398.25 GPRESSURE: 47690500 -27.1371 -6.95526 93.9879 -80.2513 -213.885 -59.8685 40.764 -215.896 -334.084 PRESSAVG: 47690500 17.1251 4.67184 54.3224 4.67184 -71.655 23.9223 54.3224 23.9223 -14.4948 GPRESSAVG: 47690500 17.584 3.81124 53.6875 8.17528 -72.44 22.1932 53.7026 23.3057 -14.262 TIMING: 47690500 CPU: 44254.1, 0.00843083/step Wall: 44254.1, 0.00843083/step, 5.40861 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47690500 1830.2778 10363.5857 6885.5052 80.7280 -67809.6604 -682.2608 0.0000 0.0000 21910.0392 -27421.7852 309.6697 -49331.8244 -27251.0722 309.7471 -230.1770 -191.7021 309927.1153 -23.0082 -23.0393 PRESSURE: 47691000 -1152.33 -363.684 490.127 -363.684 -759.915 -443.622 490.127 -443.622 143.19 GPRESSURE: 47691000 -928.826 -253.155 276.2 -352.806 -811.111 -285.691 541.778 -404.688 73.8368 PRESSAVG: 47691000 80.2085 -13.4616 30.3553 -13.4616 -63.7714 -46.9824 30.3553 -46.9824 -0.359434 GPRESSAVG: 47691000 81.3982 -12.7902 27.903 -13.7596 -63.1147 -44.229 30.8891 -45.2963 -0.944888 TIMING: 47691000 CPU: 44258.3, 0.0084091/step Wall: 44258.3, 0.0084091/step, 5.39351 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47691000 1881.7425 10357.7136 6785.9927 78.3938 -67523.4235 -747.6870 0.0000 0.0000 21829.2231 -27338.0448 308.5274 -49167.2679 -27168.7544 310.3802 -589.6851 -555.3667 311145.1095 5.3592 5.7795 LDB: ============= START OF LOAD BALANCING ============== 44261.1 LDB: ============== END OF LOAD BALANCING =============== 44261.1 LDB: =============== DONE WITH MIGRATION ================ 44261.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44261.4 LDB: Largest compute 1480 load 0.044230 is 14.7% of average load 0.300581 LDB: Average compute 0.010223 is 3.4% of average load 0.300581 LDB: TIME 44261.4 LOAD: AVG 0.300581 MAX 0.322206 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44261.4 LOAD: AVG 0.300581 MAX 0.322206 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44261.4 LOAD: AVG 0.300581 MAX 0.316782 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44261.4 LDB: =============== DONE WITH MIGRATION ================ 44261.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47691500 118.272 -62.6538 -268.809 -62.6538 739.688 147.086 -268.809 147.086 -200.53 GPRESSURE: 47691500 312.367 -202.687 -101.041 -125.825 591.361 204.202 -232.994 78.6801 -207.877 PRESSAVG: 47691500 -11.3689 -54.0317 48.5496 -54.0317 10.5634 34.407 48.5496 34.407 36.428 GPRESSAVG: 47691500 -11.2908 -54.6997 49.8726 -54.1612 11.5396 34.092 47.6844 36.2311 38.6864 TIMING: 47691500 CPU: 44262.5, 0.00843975/step Wall: 44262.5, 0.00843975/step, 5.41199 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47691500 1849.3902 10466.4921 6826.2154 87.0588 -67736.3007 -524.2119 0.0000 0.0000 22067.1836 -26964.1726 311.8907 -49031.3562 -26794.3056 311.0534 219.1432 231.9503 311243.6971 11.8742 12.9784 PRESSURE: 47692000 -459.259 44.8862 -16.423 44.8862 381.874 -317.588 -16.423 -317.588 -420.673 GPRESSURE: 47692000 -409.878 120.276 32.5526 82.1029 283.596 -302.483 80.4097 -251.673 -335.574 PRESSAVG: 47692000 4.34236 36.5704 -27.1327 36.5704 9.31263 -9.49009 -27.1327 -9.49009 -8.00211 GPRESSAVG: 47692000 5.33167 36.4643 -27.1916 35.5127 6.99057 -9.09449 -24.5854 -9.25309 -7.59272 TIMING: 47692000 CPU: 44266.7, 0.00840871/step Wall: 44266.7, 0.00840871/step, 5.39092 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47692000 1883.2448 10389.9689 6830.7897 99.4078 -67862.5293 -476.4039 0.0000 0.0000 22093.2255 -27042.2964 312.2588 -49135.5219 -26870.0662 312.0575 -166.0194 -153.9520 312172.6641 1.8843 1.5765 PRESSURE: 47692500 -132.349 250.706 -106.396 250.706 696.832 253.527 -106.396 253.527 -816.156 GPRESSURE: 47692500 16.643 268.549 -51.8951 185.032 558.7 373.441 53.7002 203.334 -766.062 PRESSAVG: 47692500 27.9459 58.081 42.9445 58.081 30.9676 -23.3085 42.9445 -23.3085 27.7363 GPRESSAVG: 47692500 27.0832 57.4054 44.4195 57.1914 29.8571 -23.2109 42.1927 -25.8191 24.7904 TIMING: 47692500 CPU: 44270.9, 0.00843024/step Wall: 44270.9, 0.00843024/step, 5.40355 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47692500 1878.0266 10414.2764 6821.0808 79.1434 -67800.2507 -574.7685 0.0000 0.0000 22134.0887 -27048.4033 312.8363 -49182.4920 -26875.2082 311.2748 -83.8908 -63.5728 310462.2571 28.8833 27.2436 LDB: ============= START OF LOAD BALANCING ============== 44274.6 LDB: ============== END OF LOAD BALANCING =============== 44274.6 LDB: =============== DONE WITH MIGRATION ================ 44274.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44274.9 LDB: Largest compute 1414 load 0.043299 is 14.4% of average load 0.300405 LDB: Average compute 0.010253 is 3.4% of average load 0.300405 LDB: TIME 44274.9 LOAD: AVG 0.300405 MAX 0.328342 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44274.9 LOAD: AVG 0.300405 MAX 0.328342 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44274.9 LOAD: AVG 0.300405 MAX 0.316816 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44274.9 LDB: =============== DONE WITH MIGRATION ================ 44274.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47693000 240.552 104.682 -544.193 104.682 237.318 172.968 -544.193 172.968 -257.212 GPRESSURE: 47693000 190.327 -31.2944 -280.736 1.31302 208.297 42.6107 -556.177 34.71 -160.226 PRESSAVG: 47693000 35.7584 72.0142 -66.7349 72.0142 -8.31815 20.2212 -66.7349 20.2212 -3.2337 GPRESSAVG: 47693000 35.6039 72.0583 -66.582 74.2388 -8.11213 20.4214 -66.4926 20.8366 -2.4668 TIMING: 47693000 CPU: 44275.2, 0.00848592/step Wall: 44275.2, 0.00848592/step, 5.43806 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47693000 1858.0319 10468.3218 6860.0336 91.8023 -67723.3025 -627.7316 0.0000 0.0000 21948.0987 -27124.7457 310.2076 -49072.8444 -26956.0541 310.5826 73.5525 79.4659 310904.1607 8.0688 8.3417 PRESSURE: 47693500 499.927 391.778 307.212 391.778 218.745 -319.009 307.212 -319.009 -297.085 GPRESSURE: 47693500 548.246 380.3 391.623 357.848 257.568 -178.42 180.084 -264.419 -325.76 PRESSAVG: 47693500 -21.7515 107.183 -20.8939 107.183 -32.87 29.0239 -20.8939 29.0239 7.37328 GPRESSAVG: 47693500 -22.4815 110.064 -22.1608 108.12 -32.3674 28.7056 -21.5635 29.9741 6.46167 TIMING: 47693500 CPU: 44279.4, 0.00842689/step Wall: 44279.4, 0.00842688/step, 5.39906 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47693500 1845.4068 10321.1432 6823.3763 71.7564 -67879.5244 -512.0026 0.0000 0.0000 21892.0824 -27437.7618 309.4159 -49329.8443 -27278.0355 309.7509 140.5291 160.0177 310918.3383 -15.7494 -16.1291 PRESSURE: 47694000 -2.60186 -30.7789 -70.3303 -30.7789 44.1057 217.084 -70.3303 217.084 -175.506 GPRESSURE: 47694000 -3.39411 48.446 -82.813 5.44722 -9.8775 344.657 -112.948 261.662 -132.04 PRESSAVG: 47694000 6.52017 85.8422 51.3055 85.8422 -26.1403 12.4467 51.3055 12.4467 -5.00788 GPRESSAVG: 47694000 7.13367 85.1701 50.3733 84.3734 -26.2309 12.4134 52.4162 11.3637 -6.38279 TIMING: 47694000 CPU: 44283.6, 0.00841864/step Wall: 44283.6, 0.00841864/step, 5.39261 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47694000 1877.1799 10403.3779 6833.4270 98.1237 -67785.0442 -613.2853 0.0000 0.0000 22016.4403 -27169.7806 311.1735 -49186.2209 -26992.0640 310.0513 -44.6675 -48.4372 310194.1449 -8.2094 -8.4933 LDB: ============= START OF LOAD BALANCING ============== 44288.1 LDB: ============== END OF LOAD BALANCING =============== 44288.1 LDB: =============== DONE WITH MIGRATION ================ 44288.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44288.4 LDB: Largest compute 1480 load 0.044480 is 14.8% of average load 0.299796 LDB: Average compute 0.010240 is 3.4% of average load 0.299796 LDB: TIME 44288.4 LOAD: AVG 0.299796 MAX 0.324159 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44288.4 LOAD: AVG 0.299796 MAX 0.324159 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44288.4 LOAD: AVG 0.299796 MAX 0.31619 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44288.4 LDB: =============== DONE WITH MIGRATION ================ 44288.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47694500 140.425 139.544 -10.5192 139.544 137.041 39.1887 -10.5192 39.1887 -523.858 GPRESSURE: 47694500 284.97 -77.6835 126.529 -77.4223 11.7971 52.5923 -1.06782 76.0014 -526.255 PRESSAVG: 47694500 42.4253 23.5902 -31.1124 23.5902 16.3798 6.95453 -31.1124 6.95453 -6.39621 GPRESSAVG: 47694500 42.0297 21.8554 -31.7656 22.7921 13.9152 5.77165 -28.5713 5.18944 -5.52513 TIMING: 47694500 CPU: 44287.8, 0.00847043/step Wall: 44287.8, 0.00847043/step, 5.42461 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47694500 1863.4552 10361.8585 6907.7149 93.6595 -67943.4841 -645.2202 0.0000 0.0000 21986.5319 -27375.4843 310.7508 -49362.0162 -27206.7194 310.4785 -82.1304 -76.4959 309450.4351 17.4696 16.8066 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 47.8203 -330.842 -474.753 -330.842 -495.545 90.1298 -474.753 90.1298 -290.901 GPRESSURE: 47695000 78.0026 -223.675 -533.158 -128.32 -315.264 60.011 -638.486 211.39 -401.802 PRESSAVG: 47695000 -56.6052 24.8381 -3.79056 24.8381 57.9299 69.7437 -3.79056 69.7437 -0.0680338 GPRESSAVG: 47695000 -55.4225 27.1508 -4.13366 24.9559 59.0496 68.5557 -4.09967 70.3094 -0.320767 TIMING: 47695000 CPU: 44292.1, 0.00854999/step Wall: 44292.1, 0.00855/step, 5.47437 hours remaining, 3875.500000 MB of memory 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 1947.5526 10357.3573 6867.0916 82.3018 -67846.8138 -513.6620 0.0000 0.0000 21985.2019 -27120.9706 310.7320 -49106.1725 -26944.0579 310.6198 -246.2084 -213.0210 310767.3297 0.4189 1.1021 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47695000 PRESSURE: 47695500 -373.254 -288.736 -199.52 -288.736 -717.323 115.082 -199.52 115.082 149.766 GPRESSURE: 47695500 -232.995 -281.178 -194.817 -39.0964 -748.843 227.334 -432.328 213.265 135.104 PRESSAVG: 47695500 -17.5599 51.5864 -11.7302 51.5864 49.0133 71.736 -11.7302 71.736 24.6252 GPRESSAVG: 47695500 -16.5665 50.2342 -12.3866 53.4192 48.6748 73.3658 -10.8978 70.769 23.4469 TIMING: 47695500 CPU: 44296.3, 0.00843574/step Wall: 44296.3, 0.00843574/step, 5.40005 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47695500 1847.9411 10491.6267 6838.5048 76.3546 -67523.3280 -748.0351 0.0000 0.0000 21844.7002 -27172.2357 308.7462 -49016.9359 -26996.9275 311.0565 -313.6037 -282.2448 310555.1573 18.6928 18.5184 LDB: ============= START OF LOAD BALANCING ============== 44301.7 LDB: ============== END OF LOAD BALANCING =============== 44301.7 LDB: =============== DONE WITH MIGRATION ================ 44301.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44302 LDB: Largest compute 490 load 0.042795 is 14.3% of average load 0.299289 LDB: Average compute 0.010233 is 3.4% of average load 0.299289 LDB: TIME 44302 LOAD: AVG 0.299289 MAX 0.321873 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44302 LOAD: AVG 0.299289 MAX 0.321873 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44302 LOAD: AVG 0.299289 MAX 0.315561 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44302 LDB: =============== DONE WITH MIGRATION ================ 44302 Info: useSync: 1 useProxySync: 0 PRESSURE: 47696000 98.3734 -239.573 -138.419 -239.573 -417.964 285.784 -138.419 285.784 16.4195 GPRESSURE: 47696000 225.717 -212.178 -74.2629 -40.7992 -418.645 354.615 -309.725 435.572 -31.7141 PRESSAVG: 47696000 48.9254 15.8318 -9.39885 15.8318 27.9729 40.8493 -9.39885 40.8493 26.7306 GPRESSAVG: 47696000 48.5913 15.4065 -9.84865 15.9456 26.8842 39.7033 -9.85772 40.4631 26.5269 TIMING: 47696000 CPU: 44300.5, 0.00848972/step Wall: 44300.5, 0.00848972/step, 5.43342 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47696000 1884.5812 10323.8206 6885.9128 82.8771 -67785.3506 -558.9289 0.0000 0.0000 22140.1037 -27026.9842 312.9213 -49167.0879 -26863.3178 312.0441 -101.0571 -74.8810 310304.3019 34.5430 34.0008 PRESSURE: 47696500 207.956 106.983 -215.548 106.983 132.986 -1.7898 -215.548 -1.7898 -48.4706 GPRESSURE: 47696500 244.36 -20.9284 -211.972 282.37 139.41 -94.2708 -254.199 -217.392 -59.2145 PRESSAVG: 47696500 -52.052 84.7727 -3.22091 84.7727 74.5103 26.1841 -3.22091 26.1841 14.9433 GPRESSAVG: 47696500 -52.9304 84.2317 -4.19157 86.1745 75.9629 26.8558 -2.32484 24.0593 15.64 TIMING: 47696500 CPU: 44304.8, 0.00848405/step Wall: 44304.8, 0.00848405/step, 5.42862 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47696500 1838.2962 10395.0111 6867.6145 84.1726 -68048.0339 -379.7289 0.0000 0.0000 22119.2775 -27123.3909 312.6270 -49242.6684 -26954.0006 311.3118 97.4905 108.1851 310775.1726 12.4672 12.8908 PRESSURE: 47697000 -287.237 152.045 -215.894 152.045 546.912 207.639 -215.894 207.639 -470.248 GPRESSURE: 47697000 -191.265 269.072 -143.07 244.31 409.5 230.799 -167.449 -72.7084 -365.014 PRESSAVG: 47697000 2.87562 67.4943 -32.3944 67.4943 46.8021 50.4475 -32.3944 50.4475 15.3068 GPRESSAVG: 47697000 3.66449 67.1547 -31.6978 65.7312 48.4234 51.0353 -31.2117 49.854 14.3906 TIMING: 47697000 CPU: 44309, 0.00844413/step Wall: 44309, 0.00844413/step, 5.4019 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47697000 1872.5361 10361.0560 6902.7176 76.3940 -67663.8378 -646.0475 0.0000 0.0000 21834.0219 -27263.1597 308.5953 -49097.1816 -27089.6847 310.5342 -70.1912 -48.9264 310734.5095 21.6615 22.1595 PRESSURE: 47697500 -71.0408 -39.81 -18.1027 -39.81 -211.599 210.047 -18.1027 210.047 -14.6628 GPRESSURE: 47697500 -139.638 -146.754 41.115 91.4311 -82.9619 149.836 123.914 344.347 7.47913 PRESSAVG: 47697500 -21.343 50.5778 21.175 50.5778 10.3879 -18.1002 21.175 -18.1002 16.1421 GPRESSAVG: 47697500 -20.7276 49.8256 20.5936 50.0216 9.6469 -18.223 19.9819 -14.5128 14.1332 TIMING: 47697500 CPU: 44313.2, 0.00844263/step Wall: 44313.2, 0.00844262/step, 5.39976 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47697500 1842.4156 10429.4932 6856.6427 89.2197 -67829.9500 -592.1038 0.0000 0.0000 22013.0433 -27191.2394 311.1255 -49204.2826 -27009.6099 309.6490 -99.1010 -71.7068 311787.0336 1.7290 1.0175 LDB: ============= START OF LOAD BALANCING ============== 44315.2 LDB: ============== END OF LOAD BALANCING =============== 44315.2 LDB: =============== DONE WITH MIGRATION ================ 44315.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44315.5 LDB: Largest compute 1480 load 0.043536 is 14.5% of average load 0.299905 LDB: Average compute 0.010228 is 3.4% of average load 0.299905 LDB: TIME 44315.5 LOAD: AVG 0.299905 MAX 0.326158 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44315.5 LOAD: AVG 0.299905 MAX 0.326158 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44315.5 LOAD: AVG 0.299905 MAX 0.315354 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44315.5 LDB: =============== DONE WITH MIGRATION ================ 44315.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47698000 349.164 -335.691 28.5435 -335.691 456.773 -83.2513 28.5435 -83.2513 -37.6569 GPRESSURE: 47698000 501.812 -233.315 -119.047 -180.66 330.651 -212.178 -9.23215 213.446 12.9312 PRESSAVG: 47698000 -33.3122 -15.2137 64.4119 -15.2137 8.23374 74.9172 64.4119 74.9172 -2.25035 GPRESSAVG: 47698000 -33.1203 -15.5562 65.0143 -15.7206 5.82267 73.2576 64.682 73.9156 -2.60558 TIMING: 47698000 CPU: 44317.4, 0.00841818/step Wall: 44317.4, 0.00841818/step, 5.38296 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47698000 1832.4704 10425.0766 6911.4054 95.6944 -67878.8850 -402.3587 0.0000 0.0000 22093.3716 -26923.2254 312.2608 -49016.5970 -26749.3938 311.0779 256.0933 281.7982 310983.0573 -9.1096 -9.9678 PRESSURE: 47698500 -75.3474 -86.5664 35.1118 -86.5664 -520.587 -118.844 35.1118 -118.844 -184.803 GPRESSURE: 47698500 -75.556 -209.859 -6.23369 8.83463 -432.09 29.8847 -95.5895 103.79 -177.508 PRESSAVG: 47698500 -28.1745 1.31996 -13.3647 1.31996 -14.0027 -40.4794 -13.3647 -40.4794 -0.213389 GPRESSAVG: 47698500 -28.2574 1.07639 -11.4919 -0.880973 -12.6985 -38.3074 -14.4161 -43.2703 0.144065 TIMING: 47698500 CPU: 44321.6, 0.00840469/step Wall: 44321.6, 0.00840469/step, 5.37316 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47698500 1850.7589 10353.9965 6859.7413 85.7586 -67443.7908 -700.4023 0.0000 0.0000 21827.2999 -27166.6379 308.5002 -48993.9378 -26999.4654 310.8334 -260.2456 -228.3846 312860.7400 -14.1302 -13.6039 PRESSURE: 47699000 -159.627 138.053 -36.8328 138.053 -237.586 -598.452 -36.8328 -598.452 45.799 GPRESSURE: 47699000 -214.564 12.899 -31.6807 298.647 -234.672 -585.32 -125.525 -463.438 146.132 PRESSAVG: 47699000 13.7792 -37.0808 -12.93 -37.0808 -36.678 -5.29962 -12.93 -5.29962 1.19805 GPRESSAVG: 47699000 13.4709 -36.0668 -16.1315 -35.4953 -35.7 -5.86901 -12.745 -3.9523 1.4932 TIMING: 47699000 CPU: 44325.9, 0.00842982/step Wall: 44325.9, 0.00842982/step, 5.38806 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47699000 1889.9795 10435.2964 6817.1228 71.1170 -67394.3938 -631.2691 0.0000 0.0000 21869.3896 -26942.7575 309.0951 -48812.1471 -26775.8557 311.2898 -117.1382 -101.0350 312540.4408 -7.2336 -6.9120 LDB: ============= START OF LOAD BALANCING ============== 44328.7 LDB: ============== END OF LOAD BALANCING =============== 44328.7 LDB: =============== DONE WITH MIGRATION ================ 44328.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44329 LDB: Largest compute 130 load 0.043216 is 14.5% of average load 0.298848 LDB: Average compute 0.010184 is 3.4% of average load 0.298848 LDB: TIME 44329 LOAD: AVG 0.298848 MAX 0.32165 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44329 LOAD: AVG 0.298848 MAX 0.32165 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44329 LOAD: AVG 0.298848 MAX 0.315189 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44329 LDB: =============== DONE WITH MIGRATION ================ 44329 Info: useSync: 1 useProxySync: 0 PRESSURE: 47699500 53.8777 614.481 -209.648 614.481 -271.151 206.719 -209.648 206.719 -436.467 GPRESSURE: 47699500 -57.5571 516.512 -19.7596 633.58 -233.91 153.92 -24.4655 158.389 -337.053 PRESSAVG: 47699500 23.0377 8.52875 17.6625 8.52875 -54.9832 -9.67943 17.6625 -9.67943 -10.1206 GPRESSAVG: 47699500 23.1554 5.78114 19.019 10.5666 -55.475 -10.2213 20.8396 -9.88929 -11.7629 TIMING: 47699500 CPU: 44330.1, 0.00841249/step Wall: 44330.1, 0.00841249/step, 5.37582 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47699500 1912.9568 10455.0665 6818.2471 79.9148 -67643.1096 -546.9269 0.0000 0.0000 22125.2402 -26798.6112 312.7112 -48923.8514 -26621.9090 312.2794 -217.9135 -209.5066 312362.9134 -14.0220 -14.6941 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 157.342 -85.606 28.7017 -85.606 503.176 -135.552 28.7017 -135.552 53.2267 GPRESSURE: 47700000 231.304 -37.2057 -10.6379 -74.9381 426.558 -91.7156 132.115 42.7799 58.6977 PRESSAVG: 47700000 -18.4213 -26.1746 42.17 -26.1746 1.62173 -11.938 42.17 -11.938 16.542 GPRESSAVG: 47700000 -19.7223 -23.7027 40.9838 -27.0962 1.92476 -12.1377 43.0201 -10.8717 16.2737 TIMING: 47700000 CPU: 44334.3, 0.00840455/step Wall: 44334.3, 0.00840455/step, 5.36958 hours remaining, 3875.500000 MB of memory 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 1857.4542 10474.0015 6909.8985 76.3006 -67807.0078 -595.6089 0.0000 0.0000 22012.5648 -27072.3972 311.1187 -49084.9620 -26896.3867 311.9683 237.9150 238.8532 311325.4057 -0.0859 -0.5080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47700000 PRESSURE: 47700500 -234.335 415.59 382.646 415.59 89.4642 126.94 382.646 126.94 80.1033 GPRESSURE: 47700500 -189.926 233.456 504.342 374.356 162.603 67.0705 222.439 10.2066 22.5571 PRESSAVG: 47700500 23.4478 -12.2664 65.9614 -12.2664 -6.80355 8.45655 65.9614 8.45655 -18.6315 GPRESSAVG: 47700500 21.8281 -15.0631 65.6301 -14.7342 -6.57532 9.31511 61.8156 7.98051 -18.157 TIMING: 47700500 CPU: 44338.5, 0.0083788/step Wall: 44338.5, 0.0083788/step, 5.35196 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47700500 1971.7234 10308.4570 6890.7466 91.8524 -67981.2096 -454.6017 0.0000 0.0000 22182.0626 -26990.9693 313.5144 -49173.0319 -26819.1998 311.3390 -21.5891 -1.5885 310463.2024 -0.6624 -0.9681 LDB: ============= START OF LOAD BALANCING ============== 44342.1 LDB: ============== END OF LOAD BALANCING =============== 44342.1 LDB: =============== DONE WITH MIGRATION ================ 44342.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44342.4 LDB: Largest compute 2882 load 0.042927 is 14.4% of average load 0.299032 LDB: Average compute 0.010218 is 3.4% of average load 0.299032 LDB: TIME 44342.4 LOAD: AVG 0.299032 MAX 0.324831 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44342.4 LOAD: AVG 0.299032 MAX 0.324831 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44342.4 LOAD: AVG 0.299032 MAX 0.315171 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44342.4 LDB: =============== DONE WITH MIGRATION ================ 44342.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47701000 951.021 162.24 256.487 162.24 543.399 -62.6216 256.487 -62.6216 264.387 GPRESSURE: 47701000 918.1 245.655 306.362 138.479 502.101 59.6364 208.46 0.886598 320.388 PRESSAVG: 47701000 18.4181 37.4661 -18.3867 37.4661 6.04586 55.2916 -18.3867 55.2916 16.2668 GPRESSAVG: 47701000 19.756 38.4533 -16.0711 37.2281 5.59818 54.826 -18.0891 55.1669 16.2184 TIMING: 47701000 CPU: 44342.6, 0.0083793/step Wall: 44342.6, 0.0083793/step, 5.35111 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47701000 1833.7261 10412.1157 6843.1573 82.4018 -68029.7605 -439.8711 0.0000 0.0000 21991.1636 -27307.0672 310.8162 -49298.2307 -27130.1724 310.8942 586.2690 580.1961 310345.0093 13.5769 13.8575 PRESSURE: 47701500 104.472 346.054 -69.1018 346.054 -224.944 141.155 -69.1018 141.155 -372.815 GPRESSURE: 47701500 241.199 269.513 -194.565 436.467 -327.025 134.626 -22.2691 81.6236 -316.75 PRESSAVG: 47701500 29.2911 55.1789 14.1048 55.1789 -22.4646 -14.4024 14.1048 -14.4024 -20.7883 GPRESSAVG: 47701500 28.2371 56.3555 13.0852 55.0453 -22.8257 -16.5114 14.4811 -14.1467 -20.9232 TIMING: 47701500 CPU: 44346.8, 0.00838263/step Wall: 44346.8, 0.00838263/step, 5.35208 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47701500 1897.6804 10313.1218 6912.2958 85.4900 -67929.0622 -576.4707 0.0000 0.0000 22143.1782 -27153.7668 312.9648 -49296.9450 -26970.0116 310.1573 -164.4290 -134.1920 310606.7549 -4.6539 -5.1706 PRESSURE: 47702000 216.091 135.164 216.938 135.164 -383.852 108.36 216.938 108.36 -287.633 GPRESSURE: 47702000 355.944 300.59 180.191 17.4545 -358.419 43.8119 119.029 150.678 -344.304 PRESSAVG: 47702000 42.4789 -30.4426 -44.1754 -30.4426 -53.6455 28.4239 -44.1754 28.4239 -7.67816 GPRESSAVG: 47702000 43.2039 -30.6167 -43.3649 -30.7474 -52.4443 30.6548 -42.4773 27.5559 -6.1338 TIMING: 47702000 CPU: 44351, 0.00836843/step Wall: 44351, 0.00836843/step, 5.34185 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47702000 1887.5702 10364.8043 6876.6794 90.6946 -67789.8215 -490.9700 0.0000 0.0000 21715.7519 -27345.2912 306.9237 -49061.0430 -27181.2064 310.5930 -151.7983 -115.5928 310843.2530 -6.2816 -5.1247 LDB: ============= START OF LOAD BALANCING ============== 44355.5 LDB: ============== END OF LOAD BALANCING =============== 44355.5 LDB: =============== DONE WITH MIGRATION ================ 44355.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44355.8 LDB: Largest compute 1414 load 0.043866 is 14.6% of average load 0.300701 LDB: Average compute 0.010269 is 3.4% of average load 0.300701 LDB: TIME 44355.8 LOAD: AVG 0.300701 MAX 0.324819 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44355.8 LOAD: AVG 0.300701 MAX 0.324819 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44355.8 LOAD: AVG 0.300701 MAX 0.316949 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44355.9 LDB: =============== DONE WITH MIGRATION ================ 44355.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47702500 -147.49 -65.997 -166.686 -65.997 -365.251 221.417 -166.686 221.417 284.759 GPRESSURE: 47702500 -131.302 -1.30944 -140.08 -260.054 -265.297 265.217 36.324 207.691 164.558 PRESSAVG: 47702500 3.21476 -44.8811 11.9251 -44.8811 -24.052 89.4442 11.9251 89.4442 13.9579 GPRESSAVG: 47702500 3.26943 -45.5391 9.85058 -44.5992 -23.4103 89.0589 11.0245 90.1133 12.1351 TIMING: 47702500 CPU: 44355.2, 0.00840013/step Wall: 44355.2, 0.00840013/step, 5.36091 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47702500 1906.6786 10479.5109 6797.2735 84.6956 -67625.1341 -685.4632 0.0000 0.0000 21843.8011 -27198.6377 308.7335 -49042.4388 -27029.4843 309.8821 -75.9941 -77.3471 310745.9407 -2.2931 -2.6686 PRESSURE: 47703000 -9.57773 64.9475 -15.8548 64.9475 220.295 -90.9183 -15.8548 -90.9183 -297.037 GPRESSURE: 47703000 8.89943 43.7454 55.3326 91.2737 239.019 14.4298 15.1744 -38.421 -308.914 PRESSAVG: 47703000 41.4219 -36.8891 2.69856 -36.8891 -58.1725 77.8931 2.69856 77.8931 8.38569 GPRESSAVG: 47703000 40.9907 -36.3712 2.10697 -36.3349 -60.9683 78.8991 1.42506 76.6095 9.4085 TIMING: 47703000 CPU: 44359.4, 0.00836314/step Wall: 44359.4, 0.00836314/step, 5.33615 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47703000 1886.9266 10399.7560 6892.4605 89.2898 -68019.4474 -314.1826 0.0000 0.0000 21989.8393 -27075.3578 310.7975 -49065.1972 -26909.0152 310.5537 -28.7731 -20.3319 309947.7059 -2.7883 -3.5230 PRESSURE: 47703500 -390.668 157.727 -82.1987 157.727 297.599 284.455 -82.1987 284.455 84.1142 GPRESSURE: 47703500 -217.539 293.782 48.9853 68.3419 217.574 240.295 -150.774 367.872 92.9643 PRESSAVG: 47703500 20.802 40.5492 42.0826 40.5492 -24.4916 84.125 42.0826 84.125 7.15996 GPRESSAVG: 47703500 23.0515 40.9681 43.2312 41.3538 -22.5666 84.6371 42.0063 86.7978 5.84766 TIMING: 47703500 CPU: 44363.6, 0.0084022/step Wall: 44363.6, 0.0084022/step, 5.3599 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47703500 1881.2385 10456.5556 6840.3202 86.6764 -68150.9168 -351.8905 0.0000 0.0000 22019.0954 -27218.9212 311.2110 -49238.0166 -27048.2740 311.5062 -2.9850 30.9998 309587.6488 1.1568 2.1109 LDB: ============= START OF LOAD BALANCING ============== 44368.9 LDB: ============== END OF LOAD BALANCING =============== 44368.9 LDB: =============== DONE WITH MIGRATION ================ 44368.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44369.3 LDB: Largest compute 1414 load 0.043447 is 14.4% of average load 0.300783 LDB: Average compute 0.010246 is 3.4% of average load 0.300783 LDB: TIME 44369.3 LOAD: AVG 0.300783 MAX 0.328737 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44369.3 LOAD: AVG 0.300783 MAX 0.328737 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44369.3 LOAD: AVG 0.300783 MAX 0.317071 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44369.3 LDB: =============== DONE WITH MIGRATION ================ 44369.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47704000 2.2189 100.54 -223.62 100.54 403.053 86.0043 -223.62 86.0043 -105.219 GPRESSURE: 47704000 20.78 224.234 -294.861 36.8732 234.582 55.9714 -218.953 32.8148 18.6406 PRESSAVG: 47704000 32.6074 78.6342 -8.15723 78.6342 -2.50641 52.5155 -8.15723 52.5155 -8.7046 GPRESSAVG: 47704000 33.638 77.1198 -8.01449 78.7768 -4.41498 52.0498 -8.5451 51.3442 -8.01529 TIMING: 47704000 CPU: 44367.8, 0.00840573/step Wall: 44367.8, 0.00840573/step, 5.36099 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47704000 1915.9939 10452.3041 6822.8910 75.2360 -67822.5743 -607.4355 0.0000 0.0000 22007.2411 -27156.3437 311.0435 -49163.5848 -26984.1330 311.6369 100.0176 91.3343 309668.2968 7.1321 7.0692 PRESSURE: 47704500 187.958 -257.93 7.12915 -257.93 256.287 3.44577 7.12915 3.44577 -118.549 GPRESSURE: 47704500 169.323 -269.625 -62.4422 -175.441 264.941 184.695 17.1825 -42.3081 11.7828 PRESSAVG: 47704500 37.5297 -2.62392 -35.1537 -2.62392 -87.8067 39.0186 -35.1537 39.0186 -11.7641 GPRESSAVG: 47704500 38.3077 -3.1806 -32.9628 -1.4957 -88.5668 40.6079 -33.4077 40.1253 -10.2239 TIMING: 47704500 CPU: 44372, 0.0083739/step Wall: 44372, 0.0083739/step, 5.33953 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47704500 1887.8093 10310.9971 6940.9586 84.8492 -68000.7783 -508.4366 0.0000 0.0000 21907.6429 -27376.9578 309.6358 -49284.6007 -27203.7052 309.7732 108.5656 148.6821 310381.5515 -20.6804 -20.1610 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 -343.135 -101.732 351.708 -101.732 -330.186 311.703 351.708 311.703 119.614 GPRESSURE: 47705000 -394.515 -43.2721 138.917 -186.688 -222.598 432.255 227.913 349.376 126.949 PRESSAVG: 47705000 44.2917 45.1998 3.95348 45.1998 -48.4957 -11.0176 3.95348 -11.0176 -10.386 GPRESSAVG: 47705000 42.5949 48.8782 2.55338 45.0614 -49.0478 -13.5784 2.82692 -10.7885 -9.74205 TIMING: 47705000 CPU: 44376.3, 0.00857758/step Wall: 44376.3, 0.00857758/step, 5.46821 hours remaining, 3875.500000 MB of memory 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 1873.8198 10363.9547 6838.5363 91.4120 -67837.3376 -715.3867 0.0000 0.0000 21925.0927 -27459.9087 309.8824 -49385.0014 -27288.4648 309.2007 -184.5690 -163.3883 309361.5028 -4.8633 -5.3983 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47705000 PRESSURE: 47705500 646.217 -124.73 -127.174 -124.73 85.275 628.553 -127.174 628.553 -82.1255 GPRESSURE: 47705500 585.629 -53.1132 -71.9432 -84.9553 110.532 437.967 -157.387 470.014 -10.8826 PRESSAVG: 47705500 47.8086 -4.68101 20.3007 -4.68101 -23.6964 -33.5241 20.3007 -33.5241 10.8456 GPRESSAVG: 47705500 47.1995 -3.69721 21.4109 -4.69586 -23.4146 -33.9406 20.4969 -32.8331 10.8876 TIMING: 47705500 CPU: 44380.5, 0.00852984/step Wall: 44380.5, 0.00852984/step, 5.43659 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47705500 1881.0463 10462.7838 6820.7984 93.9327 -68223.9658 -280.2689 0.0000 0.0000 21936.8140 -27308.8595 310.0481 -49245.6735 -27134.1772 309.9052 216.4555 228.4259 309686.4632 11.6526 11.5575 LDB: ============= START OF LOAD BALANCING ============== 44382.5 LDB: ============== END OF LOAD BALANCING =============== 44382.5 LDB: =============== DONE WITH MIGRATION ================ 44382.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44382.9 LDB: Largest compute 1150 load 0.043130 is 14.4% of average load 0.300294 LDB: Average compute 0.010241 is 3.4% of average load 0.300294 LDB: TIME 44382.9 LOAD: AVG 0.300294 MAX 0.324014 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44382.9 LOAD: AVG 0.300294 MAX 0.324014 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44382.9 LOAD: AVG 0.300294 MAX 0.316474 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44382.9 LDB: =============== DONE WITH MIGRATION ================ 44382.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47706000 -15.2998 -99.833 -258.936 -99.833 -235.486 -69.7746 -258.936 -69.7746 492.215 GPRESSURE: 47706000 -41.2168 -142.597 -475.914 -31.3201 -107.006 -215.269 -317.695 75.7231 399.563 PRESSAVG: 47706000 -36.845 -17.7432 -20.8342 -17.7432 72.6808 6.74315 -20.8342 6.74315 25.4279 GPRESSAVG: 47706000 -38.5611 -17.4926 -21.9454 -20.48 71.0412 6.51528 -21.3421 7.35261 25.8516 TIMING: 47706000 CPU: 44384.8, 0.00843244/step Wall: 44384.8, 0.00843244/step, 5.37334 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47706000 1868.6320 10314.6995 6910.9157 84.9545 -67780.4059 -517.1854 0.0000 0.0000 21728.5561 -27389.8334 307.1046 -49118.3895 -27223.7196 310.1595 80.4766 83.7802 310007.9870 20.4212 19.4439 PRESSURE: 47706500 -323.215 288.185 -273.659 288.185 342.299 -300.064 -273.659 -300.064 648.915 GPRESSURE: 47706500 -212.202 208.549 -81.7769 95.9386 332.897 -193.639 -316.222 -406.04 616.065 PRESSAVG: 47706500 53.6908 9.96841 -0.497053 9.96841 -35.8238 -64.8281 -0.497053 -64.8281 -21.0852 GPRESSAVG: 47706500 55.2607 9.8236 -1.43927 10.9022 -35.8527 -64.9725 -0.0608576 -65.2403 -21.2488 TIMING: 47706500 CPU: 44389, 0.00840421/step Wall: 44389, 0.00840421/step, 5.35418 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47706500 1836.9090 10506.6915 6858.7507 74.3371 -67922.6500 -508.6328 0.0000 0.0000 21737.9267 -27416.6678 307.2371 -49154.5945 -27248.3485 310.1206 222.6663 245.5865 310439.6733 -1.0727 -0.6136 PRESSURE: 47707000 69.6873 -151.326 46.764 -151.326 -328.522 -85.0168 46.764 -85.0168 -311.919 GPRESSURE: 47707000 149.447 -293.989 67.2799 -118.88 -291.76 44.5624 65.129 89.8723 -443.034 PRESSAVG: 47707000 20.0232 22.8728 21.4682 22.8728 -24.6929 17.8459 21.4682 17.8459 14.8841 GPRESSAVG: 47707000 20.3203 21.553 22.0941 23.6674 -25.6855 17.7181 20.3456 15.6647 12.9674 TIMING: 47707000 CPU: 44393.2, 0.00839481/step Wall: 44393.2, 0.00839481/step, 5.34703 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47707000 1892.6106 10312.6043 6883.3344 89.2876 -67949.5146 -497.4464 0.0000 0.0000 21826.3194 -27442.8045 308.4864 -49269.1240 -27272.0307 309.4133 -190.2513 -195.1156 310432.1185 3.4048 2.5341 LDB: ============= START OF LOAD BALANCING ============== 44396 LDB: ============== END OF LOAD BALANCING =============== 44396 LDB: =============== DONE WITH MIGRATION ================ 44396 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44396.3 LDB: Largest compute 1414 load 0.044607 is 14.8% of average load 0.301003 LDB: Average compute 0.010243 is 3.4% of average load 0.301003 LDB: TIME 44396.3 LOAD: AVG 0.301003 MAX 0.335262 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44396.3 LOAD: AVG 0.301003 MAX 0.335262 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44396.3 LOAD: AVG 0.301003 MAX 0.317538 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44396.3 LDB: =============== DONE WITH MIGRATION ================ 44396.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47707500 -90.29 17.2916 132.442 17.2916 -45.8901 -372.074 132.442 -372.074 -190.447 GPRESSURE: 47707500 -121.469 12.3951 157.01 51.961 -64.0331 -362.173 131.787 -316.537 -67.3984 PRESSAVG: 47707500 75.9448 3.51615 -3.17221 3.51615 -24.164 -3.72516 -3.17221 -3.72516 -29.3337 GPRESSAVG: 47707500 77.567 3.47978 -3.43759 3.99874 -24.9261 -4.42173 -1.37153 -4.13013 -30.7254 TIMING: 47707500 CPU: 44397.4, 0.00844401/step Wall: 44397.4, 0.00844401/step, 5.37719 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47707500 1907.2943 10238.3967 6800.9627 82.9355 -67760.5441 -661.2627 0.0000 0.0000 21957.2522 -27434.9654 310.3370 -49392.2177 -27262.8331 308.6789 -108.8756 -84.3003 310256.7182 7.4824 7.3052 PRESSURE: 47708000 -41.003 87.3632 452.229 87.3632 240.427 -251.673 452.229 -251.673 -423.004 GPRESSURE: 47708000 -31.2935 -3.63388 317.4 -20.0735 157.369 -400.104 489.792 -2.52851 -357.495 PRESSAVG: 47708000 -34.1059 2.84944 54.0123 2.84944 37.9251 31.4421 54.0123 31.4421 11.8127 GPRESSAVG: 47708000 -33.9615 4.91411 53.1912 2.34265 37.9887 32.2496 52.6866 32.2487 11.2072 TIMING: 47708000 CPU: 44401.6, 0.00840625/step Wall: 44401.6, 0.00840626/step, 5.35198 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47708000 1903.6219 10391.0104 6898.3454 81.7954 -67710.9781 -714.9953 0.0000 0.0000 21659.7236 -27491.4768 306.1318 -49151.2003 -27313.9967 308.4350 -74.5266 -77.1397 310450.0903 5.2107 5.0782 PRESSURE: 47708500 -27.8206 -72.4443 175.025 -72.4443 251.829 -49.2469 175.025 -49.2469 14.6763 GPRESSURE: 47708500 10.2773 -31.6366 165.67 -14.995 165.913 59.8037 312.974 -132.101 86.4704 PRESSAVG: 47708500 10.9544 -1.98796 -0.262415 -1.98796 57.5449 -13.0645 -0.262415 -13.0645 4.71356 GPRESSAVG: 47708500 12.6975 -0.343643 0.0124368 -0.639274 57.217 -12.439 -0.602879 -14.2072 3.07139 TIMING: 47708500 CPU: 44405.8, 0.00840709/step Wall: 44405.8, 0.00840709/step, 5.35134 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47708500 1868.3175 10461.2078 6881.5718 94.5011 -68008.2262 -710.8283 0.0000 0.0000 22109.8264 -27303.6298 312.4934 -49413.4562 -27136.8455 309.5275 79.5616 87.5537 308868.1208 24.4043 24.3286 LDB: ============= START OF LOAD BALANCING ============== 44409.4 LDB: ============== END OF LOAD BALANCING =============== 44409.4 LDB: =============== DONE WITH MIGRATION ================ 44409.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44409.8 LDB: Largest compute 128 load 0.040763 is 13.6% of average load 0.300357 LDB: Average compute 0.010212 is 3.4% of average load 0.300357 LDB: TIME 44409.8 LOAD: AVG 0.300357 MAX 0.319551 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44409.8 LOAD: AVG 0.300357 MAX 0.319551 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44409.8 LOAD: AVG 0.300357 MAX 0.316226 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44409.8 LDB: =============== DONE WITH MIGRATION ================ 44409.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47709000 509.189 -214.236 -0.369988 -214.236 -217.572 -411.406 -0.369987 -411.406 247.781 GPRESSURE: 47709000 461.994 -345.849 55.6946 -30.9735 -55.6103 -289.755 28.4686 -375.352 162.098 PRESSAVG: 47709000 -4.71775 34.1496 11.2383 34.1496 -63.7856 -24.0518 11.2383 -24.0518 -17.9267 GPRESSAVG: 47709000 -5.17257 32.9944 11.5123 35.4268 -65.0989 -23.4887 7.13867 -21.2231 -17.0547 TIMING: 47709000 CPU: 44410, 0.00837945/step Wall: 44410, 0.00837945/step, 5.33259 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47709000 1873.3702 10408.5895 6914.1546 85.2853 -67642.4590 -607.4940 0.0000 0.0000 21776.6922 -27191.8613 307.7850 -48968.5535 -27037.3618 310.2185 179.7993 189.4938 311589.4405 -28.8100 -29.1087 PRESSURE: 47709500 81.5278 -130.16 111.148 -130.16 360.783 137.179 111.148 137.179 368.954 GPRESSURE: 47709500 80.5828 -151.641 325.208 -141.743 345.796 248.759 116.577 -60.6325 506.136 PRESSAVG: 47709500 51.5754 50.7244 -8.65083 50.7244 -53.2961 -99.9482 -8.65083 -99.9482 -2.08036 GPRESSAVG: 47709500 52.9203 52.1389 -8.41783 48.0045 -54.8237 -98.8178 -6.21655 -100.177 -2.1761 TIMING: 47709500 CPU: 44414.2, 0.00841228/step Wall: 44414.2, 0.00841228/step, 5.35231 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47709500 1835.7455 10290.8225 6844.7616 99.2571 -67475.0694 -653.8059 0.0000 0.0000 22048.3237 -27009.9649 311.6241 -49058.2886 -26831.6085 309.6203 270.4216 310.8384 310217.6340 -1.2670 -1.3598 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 -598.873 196.228 124.103 196.228 -71.2658 -127.551 124.103 -127.551 -360.306 GPRESSURE: 47710000 -479.425 286.621 24.743 153.332 -250.95 -92.4435 49.3501 -121.907 -230.356 PRESSAVG: 47710000 87.9656 -19.877 81.8337 -19.877 -19.0393 -54.7788 81.8337 -54.7788 -18.6755 GPRESSAVG: 47710000 87.4233 -20.5084 81.3705 -19.1991 -18.6675 -55.2331 79.3404 -55.3518 -18.8803 TIMING: 47710000 CPU: 44418.4, 0.00843802/step Wall: 44418.4, 0.00843802/step, 5.36752 hours remaining, 3875.500000 MB of memory 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 1844.2647 10410.6373 6857.4265 87.2293 -67771.4177 -757.3113 0.0000 0.0000 22055.7282 -27273.4429 311.7288 -49329.1711 -27109.6330 311.3199 -343.4817 -320.2441 309347.5377 16.7503 16.6252 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47710000 LDB: ============= START OF LOAD BALANCING ============== 44422.9 LDB: ============== END OF LOAD BALANCING =============== 44422.9 LDB: =============== DONE WITH MIGRATION ================ 44422.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44423.2 LDB: Largest compute 1194 load 0.043854 is 14.6% of average load 0.299458 LDB: Average compute 0.010251 is 3.4% of average load 0.299458 LDB: TIME 44423.3 LOAD: AVG 0.299458 MAX 0.325595 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44423.3 LOAD: AVG 0.299458 MAX 0.325595 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44423.3 LOAD: AVG 0.299458 MAX 0.315901 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44423.3 LDB: =============== DONE WITH MIGRATION ================ 44423.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47710500 -2.74152 -182.82 -66.9778 -182.82 284.644 -420.652 -66.9778 -420.652 168.832 GPRESSURE: 47710500 91.8499 -196.017 15.2761 -24.5833 242.221 -247.634 -132.47 -497.973 213.935 PRESSAVG: 47710500 39.2234 70.9825 14.6626 70.9825 -35.6999 -66.6417 14.6626 -66.6417 21.5347 GPRESSAVG: 47710500 40.2948 71.6983 16.4443 73.6553 -33.858 -65.8582 15.4163 -69.9533 21.2457 TIMING: 47710500 CPU: 44422.6, 0.00846025/step Wall: 44422.6, 0.00846025/step, 5.38049 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47710500 1861.8915 10236.1356 6861.3403 82.5061 -67760.7180 -557.5000 0.0000 0.0000 21746.6326 -27529.7120 307.3601 -49276.3446 -27355.1370 309.1986 150.2448 182.6686 310295.7416 8.3527 9.2275 PRESSURE: 47711000 -224.314 -496.65 -26.1562 -496.65 -22.6521 324.339 -26.1562 324.339 577.016 GPRESSURE: 47711000 -78.807 -413.454 -24.2579 -494.227 -89.0624 191.383 119.094 134.03 519.31 PRESSAVG: 47711000 63.9103 10.7471 20.4513 10.7471 -45.4699 -17.2535 20.4513 -17.2535 -25.9316 GPRESSAVG: 47711000 64.765 11.6426 21.5248 10.3263 -46.0743 -17.2562 22.1873 -14.5561 -25.6862 TIMING: 47711000 CPU: 44426.8, 0.00839257/step Wall: 44426.8, 0.00839257/step, 5.33628 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47711000 1884.7920 10244.2070 6890.2625 103.8367 -67743.4981 -643.4309 0.0000 0.0000 21998.9443 -27264.8866 310.9262 -49263.8309 -27083.2860 309.8752 110.0167 117.1470 309366.1345 -2.4970 -2.3319 PRESSURE: 47711500 -594.027 395.441 -454.53 395.441 -308.424 -362.511 -454.53 -362.511 168.109 GPRESSURE: 47711500 -540.868 179.333 -448.819 236.311 -331.507 -440.661 -89.2521 -216.514 238.818 PRESSAVG: 47711500 56.8105 -15.4073 -82.2613 -15.4073 -76.346 4.72365 -82.2613 4.72365 13.8184 GPRESSAVG: 47711500 56.4784 -15.704 -84.2683 -13.0803 -75.4748 4.27345 -81.011 3.07788 14.5496 TIMING: 47711500 CPU: 44431, 0.00839625/step Wall: 44431, 0.00839625/step, 5.33745 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47711500 1938.1892 10286.1709 6829.5368 89.9402 -67600.3943 -693.6091 0.0000 0.0000 21801.1800 -27348.9863 308.1311 -49150.1663 -27183.7751 310.9221 -244.7808 -211.1856 310198.0021 -1.9057 -1.4823 LDB: ============= START OF LOAD BALANCING ============== 44436.4 LDB: ============== END OF LOAD BALANCING =============== 44436.4 LDB: =============== DONE WITH MIGRATION ================ 44436.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44436.7 LDB: Largest compute 1194 load 0.042245 is 14.0% of average load 0.300883 LDB: Average compute 0.010264 is 3.4% of average load 0.300883 LDB: TIME 44436.7 LOAD: AVG 0.300883 MAX 0.324917 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44436.7 LOAD: AVG 0.300883 MAX 0.324917 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44436.7 LOAD: AVG 0.300883 MAX 0.317346 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44436.7 LDB: =============== DONE WITH MIGRATION ================ 44436.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47712000 375.381 53.8832 167.028 53.8832 -185.752 184.246 167.028 184.246 -273.962 GPRESSURE: 47712000 292.632 142.167 244.699 -96.6274 24.7681 39.2882 -34.3695 187.337 -299.252 PRESSAVG: 47712000 -20.3977 -19.6732 -13.1287 -19.6732 -3.94145 -14.5103 -13.1287 -14.5103 15.9669 GPRESSAVG: 47712000 -18.8684 -19.9322 -13.318 -20.1035 -1.91122 -14.8815 -12.5879 -14.7143 15.0078 TIMING: 47712000 CPU: 44435.2, 0.00843769/step Wall: 44435.2, 0.00843769/step, 5.36262 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47712000 1854.8322 10383.7653 6905.6411 81.5183 -67831.6490 -551.1820 0.0000 0.0000 21983.0346 -27174.0394 310.7014 -49157.0740 -26996.9404 310.9016 -28.1110 6.0493 309003.2644 -2.7907 -1.9240 PRESSURE: 47712500 503.648 -223.645 -145.077 -223.645 90.4419 73.324 -145.077 73.324 162.434 GPRESSURE: 47712500 551.001 -390.345 -121.252 20.6904 4.84938 254.752 120.426 -78.1478 223.535 PRESSAVG: 47712500 -3.31108 34.3878 43.0834 34.3878 27.3786 -16.0945 43.0834 -16.0945 -17.7586 GPRESSAVG: 47712500 -2.55579 36.0577 43.5758 31.7114 28.201 -13.4873 40.9757 -17.43 -16.9259 TIMING: 47712500 CPU: 44439.5, 0.00841123/step Wall: 44439.5, 0.00841123/step, 5.34464 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47712500 1836.3253 10250.1447 6839.7341 82.0188 -67774.8164 -674.2821 0.0000 0.0000 22022.2047 -27418.6708 311.2550 -49440.8755 -27252.3260 310.6321 252.1744 259.7950 310120.3592 2.1030 2.9064 PRESSURE: 47713000 309.544 -363.532 12.0056 -363.532 -510.287 -180.439 12.0056 -180.439 -235.835 GPRESSURE: 47713000 123.103 -308.198 22.3556 -84.5844 -436.445 -16.8117 92.2421 -171.779 -111.936 PRESSAVG: 47713000 14.2819 40.3712 -12.3739 40.3712 -91.0657 21.8819 -12.3739 21.8819 -20.5843 GPRESSAVG: 47713000 12.8975 40.4804 -11.1319 40.9541 -93.7965 22.59 -10.7875 22.1284 -19.9541 TIMING: 47713000 CPU: 44443.7, 0.00846184/step Wall: 44443.7, 0.00846184/step, 5.37562 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47713000 1896.7519 10319.4347 6891.2278 93.8520 -67909.6871 -647.1816 0.0000 0.0000 22050.6897 -27304.9127 311.6576 -49355.6024 -27133.6882 309.3795 -145.5260 -141.7596 310135.2619 -32.4560 -33.6177 PRESSURE: 47713500 -13.0375 203.697 77.9389 203.697 -180.949 -94.3454 77.9389 -94.3454 -157.326 GPRESSURE: 47713500 -26.829 110.786 5.66053 168.162 -226.976 108.435 141.775 -22.6846 -76.6641 PRESSAVG: 47713500 38.6862 33.8212 -11.5176 33.8212 -91.7395 -26.2578 -11.5176 -26.2578 10.8714 GPRESSAVG: 47713500 39.647 33.6271 -11.5667 34.0764 -91.9661 -27.0712 -13.579 -25.4969 9.57644 TIMING: 47713500 CPU: 44447.9, 0.00842772/step Wall: 44447.9, 0.00842772/step, 5.35277 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47713500 1873.8216 10375.4533 6870.9614 78.4432 -67791.4788 -616.2799 0.0000 0.0000 21784.5197 -27424.5595 307.8956 -49209.0792 -27259.6733 309.4281 -117.1042 -110.1564 311194.9809 -14.0606 -14.2475 LDB: ============= START OF LOAD BALANCING ============== 44449.9 LDB: ============== END OF LOAD BALANCING =============== 44449.9 LDB: =============== DONE WITH MIGRATION ================ 44449.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44450.2 LDB: Largest compute 2970 load 0.043504 is 14.5% of average load 0.300472 LDB: Average compute 0.010262 is 3.4% of average load 0.300472 LDB: TIME 44450.2 LOAD: AVG 0.300472 MAX 0.337024 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44450.2 LOAD: AVG 0.300472 MAX 0.337024 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44450.2 LOAD: AVG 0.300472 MAX 0.316825 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44450.2 LDB: =============== DONE WITH MIGRATION ================ 44450.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47714000 -150.339 -219.083 -53.9965 -219.083 597.427 19.38 -53.9965 19.38 -387.93 GPRESSURE: 47714000 -230.627 -58.1724 -100.494 -294.283 615.088 141.868 -38.1716 -234.811 -257.143 PRESSAVG: 47714000 78.8679 -18.4664 28.2196 -18.4664 -94.0451 16.5716 28.2196 16.5716 -1.76523 GPRESSAVG: 47714000 79.3328 -18.8759 25.5556 -20.0718 -92.8969 17.4564 30.0974 13.463 -0.295884 TIMING: 47714000 CPU: 44452.1, 0.00844148/step Wall: 44452.1, 0.00844148/step, 5.36034 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47714000 1869.4349 10409.3468 6854.8288 83.5923 -67736.7433 -605.6367 0.0000 0.0000 21778.4682 -27346.7090 307.8101 -49125.1772 -27176.1813 308.5729 19.7194 42.4394 311443.1895 -5.6475 -4.6200 PRESSURE: 47714500 466.981 -219.059 -178.881 -219.059 282.608 -48.3688 -178.881 -48.3688 212.61 GPRESSURE: 47714500 555.934 -232.633 -128.656 -9.85535 381.108 -35.196 -6.20199 112.62 92.2083 PRESSAVG: 47714500 101.335 -14.0142 -11.5115 -14.0142 -61.6299 -50.7292 -11.5115 -50.7292 -7.03431 GPRESSAVG: 47714500 99.0459 -13.7694 -11.3666 -11.8834 -59.2436 -49.745 -9.98997 -49.5558 -6.99588 TIMING: 47714500 CPU: 44456.3, 0.00842154/step Wall: 44456.3, 0.00842154/step, 5.34651 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47714500 1847.1316 10331.9446 6854.2377 74.1615 -67777.1844 -562.4000 0.0000 0.0000 21588.9704 -27643.1386 305.1318 -49232.1090 -27473.1025 308.2312 320.7329 343.0836 309551.1095 10.8901 10.9355 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 -206.452 -86.9045 -54.6694 -86.9045 -93.7381 -379.8 -54.6694 -379.8 -84.0544 GPRESSURE: 47715000 -4.27779 178.703 -160.907 -97.274 -262.55 -375.602 147.493 -506.117 -38.0794 PRESSAVG: 47715000 43.6109 19.5613 -17.6087 19.5613 -80.391 -43.77 -17.6087 -43.77 4.78613 GPRESSAVG: 47715000 43.711 20.9404 -15.3815 18.9923 -82.5158 -44.8482 -19.6909 -43.222 7.13236 TIMING: 47715000 CPU: 44460.6, 0.00845679/step Wall: 44460.6, 0.00845679/step, 5.36771 hours remaining, 3875.500000 MB of memory 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 1865.3345 10385.4341 6878.7408 73.5962 -67967.3288 -488.3748 0.0000 0.0000 21933.7675 -27318.8305 310.0050 -49252.5980 -27151.7090 308.7857 -128.0814 -101.6356 310876.9812 -10.6647 -10.5575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47715000 LDB: ============= START OF LOAD BALANCING ============== 44463.4 LDB: ============== END OF LOAD BALANCING =============== 44463.4 LDB: =============== DONE WITH MIGRATION ================ 44463.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44463.7 LDB: Largest compute 1480 load 0.042126 is 14.0% of average load 0.300503 LDB: Average compute 0.010238 is 3.4% of average load 0.300503 LDB: TIME 44463.7 LOAD: AVG 0.300503 MAX 0.332966 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44463.7 LOAD: AVG 0.300503 MAX 0.332966 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44463.7 LOAD: AVG 0.300503 MAX 0.316844 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44463.7 LDB: =============== DONE WITH MIGRATION ================ 44463.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47715500 -32.5574 -109.689 261.68 -109.689 -149.574 -30.2836 261.68 -30.2836 -19.064 GPRESSURE: 47715500 -78.9464 -2.44458 128.703 46.1576 -4.97541 -142.552 99.6263 -76.2442 -9.53032 PRESSAVG: 47715500 92.5646 -28.0716 -41.4138 -28.0716 -19.0285 -19.5974 -41.4138 -19.5974 -2.01903 GPRESSAVG: 47715500 93.9165 -29.6594 -43.7051 -27.4326 -19.5961 -21.1435 -41.6061 -19.8086 -0.321419 TIMING: 47715500 CPU: 44464.8, 0.00845431/step Wall: 44464.8, 0.00845431/step, 5.36496 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47715500 1841.3470 10385.0960 6870.0426 91.9408 -67958.9513 -442.2350 0.0000 0.0000 22015.8851 -27196.8748 311.1656 -49212.7599 -27035.2374 310.3566 -67.0650 -31.1507 309578.2746 23.8390 24.6663 PRESSURE: 47716000 -133.777 164.244 -103.403 164.244 -481.281 -13.4061 -103.403 -13.4061 -18.6365 GPRESSURE: 47716000 -124.23 168.942 -108.203 25.9053 -470.42 104.037 -305.167 116.475 -10.862 PRESSAVG: 47716000 -17.9666 -44.6733 65.8846 -44.6733 -37.6604 -61.6371 65.8846 -61.6371 -5.16548 GPRESSAVG: 47716000 -19.4653 -43.1906 66.2294 -45.2595 -37.543 -60.2438 65.5773 -60.4508 -5.83919 TIMING: 47716000 CPU: 44469, 0.0083781/step Wall: 44469, 0.0083781/step, 5.31544 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47716000 1942.5517 10336.7670 6920.3105 84.6615 -67492.6700 -663.7315 0.0000 0.0000 21973.6104 -26898.5004 310.5682 -48872.1108 -26727.8602 310.7974 -211.2318 -201.8375 310924.7804 -20.2642 -20.9492 PRESSURE: 47716500 -17.2099 152.908 -45.2633 152.908 499.838 -57.7939 -45.2633 -57.7939 -33.9537 GPRESSURE: 47716500 -80.8921 96.9875 -61.9175 157.485 463.313 -91.0193 -291.514 -57.0866 115.109 PRESSAVG: 47716500 9.89925 -36.768 0.775995 -36.768 -101.707 -44.4015 0.775995 -44.4015 8.64107 GPRESSAVG: 47716500 9.11648 -36.0412 0.786524 -37.7624 -101.504 -44.694 2.5251 -44.0928 9.62254 TIMING: 47716500 CPU: 44473.2, 0.00837951/step Wall: 44473.2, 0.00837951/step, 5.31517 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47716500 1845.6645 10528.7367 6844.2851 79.3071 -67591.6600 -729.0966 0.0000 0.0000 21920.8393 -27101.9239 309.8223 -49022.7632 -26929.9972 310.8540 149.5582 165.8432 311309.6379 -27.7221 -27.5884 LDB: ============= START OF LOAD BALANCING ============== 44476.8 LDB: ============== END OF LOAD BALANCING =============== 44476.8 LDB: =============== DONE WITH MIGRATION ================ 44476.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44477.2 LDB: Largest compute 1480 load 0.042818 is 14.2% of average load 0.301430 LDB: Average compute 0.010285 is 3.4% of average load 0.301430 LDB: TIME 44477.2 LOAD: AVG 0.30143 MAX 0.325341 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44477.2 LOAD: AVG 0.30143 MAX 0.325341 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44477.2 LOAD: AVG 0.30143 MAX 0.317955 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44477.2 LDB: =============== DONE WITH MIGRATION ================ 44477.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47717000 179.987 230.245 -89.4875 230.245 288.569 -341.418 -89.4875 -341.418 -814.986 GPRESSURE: 47717000 212.304 178.267 -12.702 71.7639 201.151 -198.765 -275.917 -186.326 -771.996 PRESSAVG: 47717000 20.1973 43.1199 44.7324 43.1199 -34.194 -0.539609 44.7324 -0.539609 19.1934 GPRESSAVG: 47717000 19.8962 40.5841 44.4309 43.788 -32.8173 0.143412 44.1189 0.20239 19.357 TIMING: 47717000 CPU: 44477.4, 0.00846823/step Wall: 44477.4, 0.00846823/step, 5.37027 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47717000 1890.3538 10455.3044 6808.5499 85.8202 -67696.9809 -633.6419 0.0000 0.0000 21978.3225 -27112.2720 310.6348 -49090.5945 -26939.3243 310.3232 -115.4767 -119.5135 309865.1007 1.7322 2.1453 PRESSURE: 47717500 44.9731 245.882 12.2721 245.882 -276.565 -36.7809 12.2721 -36.7809 114.281 GPRESSURE: 47717500 136.933 256.571 25.0087 145.724 -356.168 -142.23 -47.1097 22.1265 84.523 PRESSAVG: 47717500 99.485 -0.874722 -4.89564 -0.874722 -110.184 -3.43751 -4.89564 -3.43751 5.05242 GPRESSAVG: 47717500 98.1342 -0.335188 -6.10807 0.450889 -111.116 -4.60629 -3.38212 -2.88634 5.40796 TIMING: 47717500 CPU: 44481.6, 0.00843684/step Wall: 44481.6, 0.00843684/step, 5.34919 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47717500 1875.6106 10457.3881 6880.8213 90.2528 -67879.2030 -557.6225 0.0000 0.0000 21890.0361 -27242.7167 309.3869 -49132.7528 -27073.9372 311.0633 -39.1034 -44.9038 310613.1514 -1.8822 -2.5245 PRESSURE: 47718000 229.316 -506.266 -255.802 -506.266 -286.122 196.125 -255.802 196.125 195.85 GPRESSURE: 47718000 233.366 -544.555 -291.819 -466.023 -198.875 201.787 -147.541 95.8587 125.147 PRESSAVG: 47718000 104.752 -64.4675 19.1397 -64.4675 -138.899 -15.8059 19.1397 -15.8059 22.1535 GPRESSAVG: 47718000 104.146 -65.7561 20.1207 -64.7932 -138.137 -17.6321 18.6727 -15.7317 21.332 TIMING: 47718000 CPU: 44485.8, 0.0084492/step Wall: 44485.8, 0.0084492/step, 5.35586 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47718000 1845.5662 10407.8235 6866.0259 85.2796 -67918.3631 -460.2109 0.0000 0.0000 21958.1493 -27215.7295 310.3496 -49173.8788 -27047.2079 310.6840 46.3479 53.2124 309950.6717 -3.9978 -4.2197 LDB: ============= START OF LOAD BALANCING ============== 44490.3 LDB: ============== END OF LOAD BALANCING =============== 44490.3 LDB: =============== DONE WITH MIGRATION ================ 44490.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44490.7 LDB: Largest compute 2942 load 0.043067 is 14.3% of average load 0.301542 LDB: Average compute 0.010265 is 3.4% of average load 0.301542 LDB: TIME 44490.7 LOAD: AVG 0.301542 MAX 0.322442 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44490.7 LOAD: AVG 0.301542 MAX 0.322442 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44490.7 LOAD: AVG 0.301542 MAX 0.317696 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44490.7 LDB: =============== DONE WITH MIGRATION ================ 44490.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47718500 131.938 137.656 118.593 137.656 -215.136 68.485 118.593 68.485 79.49 GPRESSURE: 47718500 211.959 63.2035 89.6484 91.5244 -244.303 -173.281 261.776 -65.321 78.4726 PRESSAVG: 47718500 47.3657 -33.4935 -34.8609 -33.4935 -67.6003 -65.5594 -34.8609 -65.5594 17.3513 GPRESSAVG: 47718500 46.3741 -33.397 -36.6369 -33.5897 -68.6673 -65.8744 -36.5113 -69.3483 15.7625 TIMING: 47718500 CPU: 44490, 0.00839512/step Wall: 44490, 0.00839512/step, 5.32041 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47718500 1849.1838 10430.2730 6929.9789 90.3730 -67825.9114 -586.6700 0.0000 0.0000 22011.9887 -27100.7840 311.1106 -49112.7727 -26920.9751 310.6665 -1.2360 15.3760 309982.7538 -0.9611 -2.1769 PRESSURE: 47719000 233.955 -45.2116 -37.1148 -45.2116 75.8663 -230.322 -37.1148 -230.322 357.086 GPRESSURE: 47719000 295.77 -20.6371 -112.11 -302.671 110.265 -246.242 -89.5781 -219.717 314.915 PRESSAVG: 47719000 138.789 -25.2481 15.0252 -25.2481 -41.1872 -33.0334 15.0252 -33.0334 -9.63786 GPRESSAVG: 47719000 136.046 -25.9347 14.9116 -25.6925 -39.0793 -31.795 16.966 -34.2573 -9.96581 TIMING: 47719000 CPU: 44494.3, 0.00849745/step Wall: 44494.3, 0.00849745/step, 5.38408 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47719000 1878.8760 10290.0666 6943.9627 73.7957 -67901.4207 -436.6442 0.0000 0.0000 22060.6841 -27090.6798 311.7988 -49151.3640 -26909.7615 311.2130 222.3024 240.3167 310062.2528 29.3212 29.0002 PRESSURE: 47719500 -529.378 248.545 8.79062 248.545 49.7528 689.111 8.79062 689.111 -103.215 GPRESSURE: 47719500 -412.289 136.198 -1.16719 59.4764 51.0176 648.711 68.566 571.913 -151.612 PRESSAVG: 47719500 59.5187 14.0831 16.2313 14.0831 -10.3267 52.5164 16.2313 52.5164 27.5397 GPRESSAVG: 47719500 60.8935 14.1748 15.4019 12.4226 -9.21504 52.7055 16.4761 52.9997 24.8026 TIMING: 47719500 CPU: 44498.5, 0.00844425/step Wall: 44498.5, 0.00844425/step, 5.3492 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47719500 1948.2836 10326.9116 6898.0103 78.8175 -67771.2451 -486.2710 0.0000 0.0000 21931.4813 -27074.0118 309.9727 -49005.4931 -26895.3405 311.0056 -194.2798 -170.9610 311563.6501 25.5772 25.4937 LDB: ============= START OF LOAD BALANCING ============== 44503.8 LDB: ============== END OF LOAD BALANCING =============== 44503.8 LDB: =============== DONE WITH MIGRATION ================ 44503.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44504.2 LDB: Largest compute 1480 load 0.044348 is 14.8% of average load 0.299967 LDB: Average compute 0.010208 is 3.4% of average load 0.299967 LDB: TIME 44504.2 LOAD: AVG 0.299967 MAX 0.321902 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44504.2 LOAD: AVG 0.299967 MAX 0.321902 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44504.2 LOAD: AVG 0.299967 MAX 0.316345 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44504.2 LDB: =============== DONE WITH MIGRATION ================ 44504.2 Info: useSync: 1 useProxySync: 0 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 -74.6211 148.3 -138.588 148.3 -344.626 -179.91 -138.588 -179.91 -286.954 GPRESSURE: 47720000 35.3406 86.2599 -180.353 42.3611 -407.225 -109.949 -29.1269 -122.847 -247.347 PRESSAVG: 47720000 65.1858 13.2382 -1.83609 13.2382 -81.5219 26.6532 -1.83609 26.6532 25.7388 GPRESSAVG: 47720000 65.7204 13.0734 -0.299679 12.1292 -81.0854 25.6133 -2.24623 25.0649 26.4699 TIMING: 47720000 CPU: 44502.7, 0.00846083/step Wall: 44502.7, 0.00846083/step, 5.35852 hours remaining, 3875.500000 MB of memory 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 1853.4784 10389.2544 6891.8726 87.0227 -67544.4689 -555.8469 0.0000 0.0000 22065.1142 -26813.5734 311.8614 -48878.6876 -26644.2746 311.5435 -235.4004 -206.4104 311883.2212 3.1342 3.7017 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47720000 PRESSURE: 47720500 -211.385 -66.1655 36.6606 -66.1655 -367.777 -11.2915 36.6606 -11.2915 -528.5 GPRESSURE: 47720500 -436.907 -64.0966 134.843 -178.672 -367.452 -1.6278 132.05 -185.105 -241.252 PRESSAVG: 47720500 68.8935 -44.2492 -9.88262 -44.2492 -28.3758 10.3344 -9.88262 10.3344 -11.8259 GPRESSAVG: 47720500 67.4607 -42.7776 -9.15118 -42.1215 -26.9276 12.0894 -12.3138 8.21445 -11.652 TIMING: 47720500 CPU: 44507, 0.00842127/step Wall: 44507, 0.00842127/step, 5.3323 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47720500 1873.1381 10400.1923 6897.4247 90.4200 -67439.6934 -803.8573 0.0000 0.0000 21942.4918 -27039.8837 310.1283 -48982.3755 -26859.3868 311.1540 -369.2206 -348.5371 311187.7152 9.5639 9.6270 PRESSURE: 47721000 -483.96 -169.098 -97.2973 -169.098 -134.121 397.477 -97.2973 397.477 -72.9425 GPRESSURE: 47721000 -437.036 -201.546 -73.888 -40.277 -234.24 538.702 48.518 127.697 -1.8165 PRESSAVG: 47721000 -0.698718 -11.3269 -52.8168 -11.3269 7.34946 36.8256 -52.8168 36.8256 7.64346 GPRESSAVG: 47721000 0.211589 -11.1379 -56.2558 -9.25521 8.07438 36.916 -54.9557 36.8585 6.24999 TIMING: 47721000 CPU: 44511.3, 0.00860316/step Wall: 44511.3, 0.00860316/step, 5.44628 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47721000 1871.3470 10415.8377 6883.6610 95.3439 -67565.2974 -823.4044 0.0000 0.0000 21964.0385 -27158.4736 310.4329 -49122.5121 -26996.9875 311.5150 -230.3409 -224.3639 310443.8321 4.7647 4.8453 PRESSURE: 47721500 -268.726 -153.326 -121.416 -153.326 217.797 -207.765 -121.416 -207.765 -133.933 GPRESSURE: 47721500 -128.441 -32.0674 -16.6893 -137.196 179.611 -193.354 -172.677 -29.572 -168.351 PRESSAVG: 47721500 17.7104 -88.1688 9.06994 -88.1688 40.4289 24.3669 9.06994 24.3669 4.00579 GPRESSAVG: 47721500 16.629 -90.0012 9.47764 -87.7071 40.1989 22.6697 5.23742 25.2769 4.03272 TIMING: 47721500 CPU: 44515.5, 0.00849916/step Wall: 44515.5, 0.00849916/step, 5.37926 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47721500 1871.6961 10417.3602 6887.5034 94.0001 -67532.0292 -708.8744 0.0000 0.0000 21839.2174 -27131.1264 308.6687 -48970.3438 -26965.1761 311.3790 -61.6205 -39.0603 310646.2326 20.7150 20.2869 LDB: ============= START OF LOAD BALANCING ============== 44517.5 LDB: ============== END OF LOAD BALANCING =============== 44517.5 LDB: =============== DONE WITH MIGRATION ================ 44517.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44517.8 LDB: Largest compute 1260 load 0.043054 is 14.3% of average load 0.300693 LDB: Average compute 0.010262 is 3.4% of average load 0.300693 LDB: TIME 44517.8 LOAD: AVG 0.300693 MAX 0.32799 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44517.8 LOAD: AVG 0.300693 MAX 0.32799 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44517.8 LOAD: AVG 0.300693 MAX 0.316622 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44517.8 LDB: =============== DONE WITH MIGRATION ================ 44517.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47722000 324.027 -307.837 182.418 -307.837 -18.2634 -268.019 182.418 -268.019 -240.082 GPRESSURE: 47722000 347.422 -496.288 57.2761 -123.581 16.0382 -225.31 161.913 -301.546 -230.653 PRESSAVG: 47722000 -28.2103 -57.7467 58.165 -57.7467 44.9273 -21.4791 58.165 -21.4791 4.84766 GPRESSAVG: 47722000 -28.417 -57.5185 57.1738 -58.6832 45.3372 -22.4758 56.3556 -21.1333 5.16303 TIMING: 47722000 CPU: 44519.8, 0.00850489/step Wall: 44519.8, 0.00850489/step, 5.38171 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47722000 1867.5394 10503.6876 6847.8424 79.2304 -67908.4145 -506.0039 0.0000 0.0000 21951.3296 -27164.7891 310.2532 -49116.1187 -26994.8568 310.5199 21.8940 44.2692 310378.1031 7.1882 7.3611 PRESSURE: 47722500 -198.632 10.2673 81.8508 10.2673 806.377 -281.792 81.8508 -281.792 -128.77 GPRESSURE: 47722500 -141.92 166.365 71.2885 133.86 750.38 -231.506 33.5527 106.729 -99.5199 PRESSAVG: 47722500 24.413 -30.2536 9.63535 -30.2536 18.1822 29.5839 9.63535 29.5839 1.28095 GPRESSAVG: 47722500 20.9455 -28.5274 9.28177 -31.0016 18.5931 30.92 9.34148 30.4007 1.21885 TIMING: 47722500 CPU: 44524, 0.0084295/step Wall: 44524, 0.0084295/step, 5.33283 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47722500 1838.1290 10352.7907 6865.6295 87.4120 -67822.5543 -579.8183 0.0000 0.0000 21947.3595 -27311.0520 310.1971 -49258.4115 -27135.6507 310.3838 159.6581 169.6468 310699.1379 14.6254 13.5858 PRESSURE: 47723000 -495.57 333.522 2.14494 333.522 -419.713 -318.274 2.14494 -318.274 -853.593 GPRESSURE: 47723000 -388.48 385.507 98.584 53.848 -378.663 -339.065 139.229 -40.8223 -824.295 PRESSAVG: 47723000 -5.68664 32.4867 -4.7102 32.4867 -49.8155 -15.0675 -4.7102 -15.0675 5.03204 GPRESSAVG: 47723000 -7.68679 33.0516 -5.93325 34.3478 -51.4779 -14.8149 -5.3207 -15.2539 4.12049 TIMING: 47723000 CPU: 44528.2, 0.008441/step Wall: 44528.2, 0.00844101/step, 5.33894 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47723000 1868.6345 10484.4767 6959.1908 76.9804 -67797.4708 -792.4235 0.0000 0.0000 22068.7076 -27131.9043 311.9122 -49200.6119 -26958.0230 310.9692 -589.6253 -530.4793 310678.6422 -16.8234 -18.3481 LDB: ============= START OF LOAD BALANCING ============== 44531 LDB: ============== END OF LOAD BALANCING =============== 44531 LDB: =============== DONE WITH MIGRATION ================ 44531 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44531.4 LDB: Largest compute 1414 load 0.043723 is 14.6% of average load 0.299498 LDB: Average compute 0.010237 is 3.4% of average load 0.299498 LDB: TIME 44531.4 LOAD: AVG 0.299498 MAX 0.340179 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44531.4 LOAD: AVG 0.299498 MAX 0.340179 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44531.4 LOAD: AVG 0.299498 MAX 0.31546 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44531.4 LDB: =============== DONE WITH MIGRATION ================ 44531.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47723500 5.81394 -347.589 333.446 -347.589 94.06 21.4103 333.446 21.4103 -862.305 GPRESSURE: 47723500 -15.8489 -284.417 309.048 -342.56 73.5519 38.6877 344.106 -49.9827 -769.448 PRESSAVG: 47723500 53.8084 -66.3317 36.468 -66.3317 -35.8018 49.0507 36.468 49.0507 -11.9073 GPRESSAVG: 47723500 52.8518 -66.111 36.2255 -66.1584 -35.2168 48.9964 36.8245 50.8476 -12.0545 TIMING: 47723500 CPU: 44532.4, 0.0085131/step Wall: 44532.4, 0.0085131/step, 5.38335 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47723500 1897.5316 10296.2147 6850.0680 80.7293 -67805.2114 -642.7585 0.0000 0.0000 21868.5568 -27454.8695 309.0834 -49323.4263 -27279.9629 309.9579 -254.1437 -237.2483 310529.2635 2.0331 1.8602 PRESSURE: 47724000 -104.86 459.37 -47.5042 459.37 275.097 396.917 -47.5042 396.917 265.452 GPRESSURE: 47724000 -56.4496 482.702 23.8182 544.855 259.632 304.817 53.1988 171.464 328.903 PRESSAVG: 47724000 -16.5669 -44.8541 -57.587 -44.8541 12.268 43.4911 -57.587 43.4911 4.67175 GPRESSAVG: 47724000 -16.0297 -47.2787 -55.7685 -45.0543 11.8564 42.6698 -58.1291 42.9756 4.09914 TIMING: 47724000 CPU: 44536.7, 0.00844996/step Wall: 44536.7, 0.00844996/step, 5.34225 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47724000 1898.9752 10204.7318 6840.7405 78.7588 -67887.2190 -602.9163 0.0000 0.0000 22085.3645 -27381.5644 312.1476 -49466.9289 -27202.7253 310.2993 145.2298 177.3618 309519.4231 0.1243 -0.0247 PRESSURE: 47724500 445.862 122.037 -64.2319 122.037 -228.886 17.2437 -64.2319 17.2437 310.775 GPRESSURE: 47724500 491.811 -10.3912 106.469 76.9799 -127.084 88.4668 -55.6854 91.3581 208.378 PRESSAVG: 47724500 59.3757 -2.95084 -45.445 -2.95084 -99.7695 1.01466 -45.445 1.01466 7.52018 GPRESSAVG: 47724500 60.8473 -4.65728 -45.6429 -2.9931 -99.2804 1.45058 -47.0475 3.21911 6.69853 TIMING: 47724500 CPU: 44540.9, 0.00847628/step Wall: 44540.9, 0.00847628/step, 5.35772 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47724500 1862.7556 10400.9598 6869.9448 86.7671 -67825.9589 -729.6395 0.0000 0.0000 21719.5232 -27615.6479 306.9770 -49335.1711 -27441.1932 309.6523 175.9171 191.0349 310462.1839 -10.9579 -10.5782 LDB: ============= START OF LOAD BALANCING ============== 44544.6 LDB: ============== END OF LOAD BALANCING =============== 44544.6 LDB: =============== DONE WITH MIGRATION ================ 44544.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44544.9 LDB: Largest compute 145 load 0.042976 is 14.3% of average load 0.299688 LDB: Average compute 0.010245 is 3.4% of average load 0.299688 LDB: TIME 44544.9 LOAD: AVG 0.299688 MAX 0.322494 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44544.9 LOAD: AVG 0.299688 MAX 0.322494 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44544.9 LOAD: AVG 0.299688 MAX 0.315407 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44544.9 LDB: =============== DONE WITH MIGRATION ================ 44544.9 Info: useSync: 1 useProxySync: 0 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 -79.701 -136.254 245.354 -136.254 153.863 128.998 245.354 128.998 197.2 GPRESSURE: 47725000 -76.699 -128.766 328.486 -120.925 173.062 172.66 143.473 -0.586565 200.827 PRESSAVG: 47725000 -41.817 3.89442 -35.8227 3.89442 3.37188 39.7872 -35.8227 39.7872 -9.71243 GPRESSAVG: 47725000 -43.7456 2.9082 -36.5574 2.858 1.89985 37.7336 -37.6173 39.5645 -10.7494 TIMING: 47725000 CPU: 44545.2, 0.00850714/step Wall: 44545.2, 0.00850714/step, 5.37604 hours remaining, 3875.500000 MB of memory 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 1881.0412 10435.2842 6851.4435 73.3079 -67765.4392 -651.9735 0.0000 0.0000 22130.9950 -27045.3409 312.7926 -49176.3359 -26873.2492 309.3405 90.4539 99.0633 310369.3965 -16.0525 -17.5317 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47725000 PRESSURE: 47725500 -219.511 450.23 -38.5041 450.23 35.2937 -100.642 -38.5041 -100.642 -168.513 GPRESSURE: 47725500 -293.815 390.222 214.944 376.288 36.2722 -62.0176 -196.46 -332.065 -44.3062 PRESSAVG: 47725500 108.373 -29.8886 20.6854 -29.8886 -70.0108 -41.3234 20.6854 -41.3234 -26.9322 GPRESSAVG: 47725500 108.086 -29.7814 20.5823 -28.7017 -71.7641 -42.1662 23.0279 -40.5926 -26.8878 TIMING: 47725500 CPU: 44549.4, 0.00840329/step Wall: 44549.4, 0.00840329/step, 5.30925 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47725500 1871.4984 10447.9091 6794.7022 70.4362 -67679.1998 -829.5798 0.0000 0.0000 21946.5663 -27377.6674 310.1859 -49324.2337 -27213.7599 310.5977 -117.5768 -100.6164 310662.2767 3.8099 3.1448 PRESSURE: 47726000 -184.534 80.6405 572.163 80.6405 241.98 387.789 572.163 387.789 -702.938 GPRESSURE: 47726000 -128.71 -91.8044 345.756 -182.683 306.93 267.325 549.965 338.361 -733.077 PRESSAVG: 47726000 -4.33219 -26.3175 14.7557 -26.3175 0.169562 34.8861 14.7557 34.8861 -0.312285 GPRESSAVG: 47726000 -4.44044 -24.579 12.6193 -27.8096 -0.507807 36.2323 13.6075 32.6577 -0.920063 TIMING: 47726000 CPU: 44553.6, 0.00844885/step Wall: 44553.6, 0.00844885/step, 5.33686 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47726000 1844.1528 10278.5382 6838.9473 90.4332 -67917.3719 -627.7209 0.0000 0.0000 21924.9411 -27568.0801 309.8803 -49493.0213 -27380.8343 309.9413 -215.1640 -184.9527 309668.1792 -1.4916 -1.9561 LDB: ============= START OF LOAD BALANCING ============== 44558.1 LDB: ============== END OF LOAD BALANCING =============== 44558.1 LDB: =============== DONE WITH MIGRATION ================ 44558.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44558.5 LDB: Largest compute 1414 load 0.044490 is 14.9% of average load 0.299551 LDB: Average compute 0.010238 is 3.4% of average load 0.299551 LDB: TIME 44558.5 LOAD: AVG 0.299551 MAX 0.324615 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44558.5 LOAD: AVG 0.299551 MAX 0.324615 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44558.5 LOAD: AVG 0.299551 MAX 0.315805 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44558.5 LDB: =============== DONE WITH MIGRATION ================ 44558.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47726500 397.562 87.5671 -261.054 87.5671 -57.9438 65.9898 -261.054 65.9898 280.814 GPRESSURE: 47726500 234.476 -93.5207 -194.78 61.5908 87.4145 310.085 24.2549 178.412 253.741 PRESSAVG: 47726500 36.2875 -39.202 59.8464 -39.202 -72.2173 37.0605 59.8464 37.0605 -5.30339 GPRESSAVG: 47726500 38.3514 -40.3796 59.663 -38.9229 -73.6087 39.0978 61.7874 37.5224 -5.70589 TIMING: 47726500 CPU: 44557.8, 0.00850047/step Wall: 44557.8, 0.00850047/step, 5.36828 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47726500 1832.1115 10375.8258 6790.4223 74.1745 -67959.6295 -409.6152 0.0000 0.0000 21768.8694 -27527.8412 307.6744 -49296.7106 -27361.1406 309.6018 206.8107 191.8772 311111.7171 -13.7444 -13.6544 PRESSURE: 47727000 -1070.45 -269.235 260.91 -269.235 -429.511 -54.2759 260.91 -54.2759 -703.72 GPRESSURE: 47727000 -1051.41 -411.44 251.874 -310.023 -303.235 -3.13158 442.661 143.354 -796.287 PRESSAVG: 47727000 28.6185 -18.3093 40.1373 -18.3093 -39.9481 14.4992 40.1373 14.4992 -13.8324 GPRESSAVG: 47727000 28.6803 -19.0551 40.5433 -19.0628 -39.6506 15.6488 39.4098 14.104 -12.6757 TIMING: 47727000 CPU: 44562.1, 0.00842965/step Wall: 44562.1, 0.00842965/step, 5.32238 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47727000 1896.2582 10309.4564 6779.1830 75.0924 -67229.7644 -1057.9614 0.0000 0.0000 21832.2794 -27395.4564 308.5706 -49227.7358 -27224.5479 308.6999 -734.5590 -716.9765 310418.5663 -8.3873 -7.8820 PRESSURE: 47727500 -855.958 -49.5711 -11.4621 -49.5711 -298.975 60.5333 -11.4621 60.5333 -184.932 GPRESSURE: 47727500 -826.389 82.3776 34.2426 24.6346 -129.66 42.2945 -158.31 227.373 -353.393 PRESSAVG: 47727500 8.49524 -27.7275 -56.4382 -27.7275 -48.1367 3.55188 -56.4382 3.55188 -23.3522 GPRESSAVG: 47727500 7.94911 -23.5927 -56.0336 -28.4871 -47.3535 0.965363 -57.0264 6.4977 -20.4698 TIMING: 47727500 CPU: 44566.3, 0.00842372/step Wall: 44566.3, 0.00842372/step, 5.31748 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47727500 1885.5360 10452.6638 6876.8399 87.9479 -67504.8834 -876.1243 0.0000 0.0000 21832.2313 -27245.7887 308.5699 -49078.0201 -27076.3591 309.3574 -446.6218 -436.4804 310709.2850 -20.9979 -19.9581 LDB: ============= START OF LOAD BALANCING ============== 44571.6 LDB: ============== END OF LOAD BALANCING =============== 44571.6 LDB: =============== DONE WITH MIGRATION ================ 44571.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44572 LDB: Largest compute 145 load 0.044679 is 14.9% of average load 0.300766 LDB: Average compute 0.010253 is 3.4% of average load 0.300766 LDB: TIME 44572 LOAD: AVG 0.300766 MAX 0.323638 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44572 LOAD: AVG 0.300766 MAX 0.323638 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44572 LOAD: AVG 0.300766 MAX 0.316924 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44572 LDB: =============== DONE WITH MIGRATION ================ 44572 Info: useSync: 1 useProxySync: 0 PRESSURE: 47728000 192.139 -210.779 28.8105 -210.779 855.644 -328.525 28.8105 -328.525 2.86124 GPRESSURE: 47728000 253.961 -317.054 -33.6208 -102.289 823.088 -330.439 107.579 -315.026 82.1679 PRESSAVG: 47728000 87.0383 33.1414 47.9503 33.1414 -46.8036 0.224493 47.9503 0.224493 7.87158 GPRESSAVG: 47728000 88.2407 31.7079 47.3231 31.9286 -47.5166 -0.254885 48.1089 -0.102066 6.68616 TIMING: 47728000 CPU: 44570.5, 0.00847096/step Wall: 44570.5, 0.00847096/step, 5.34611 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47728000 1878.2766 10435.0756 6853.2795 77.0650 -68012.4664 -399.2005 0.0000 0.0000 22028.6489 -27139.3214 311.3460 -49167.9702 -26964.5012 310.9394 350.2148 386.4058 310318.4112 16.0354 15.8034 PRESSURE: 47728500 -382.403 496.662 -371.486 496.662 -229.426 117.95 -371.486 117.95 111.531 GPRESSURE: 47728500 -322.258 422.809 -493.02 457.419 -242.954 53.0609 -133.451 25.0322 171.704 PRESSAVG: 47728500 47.166 -12.2571 18.5462 -12.2571 5.8286 -22.068 18.5462 -22.068 14.8631 GPRESSAVG: 47728500 46.744 -13.954 18.5108 -9.76598 6.35647 -19.8458 17.4138 -23.5499 12.4878 TIMING: 47728500 CPU: 44574.7, 0.00840377/step Wall: 44574.7, 0.00840377/step, 5.30255 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47728500 1893.5227 10249.9088 6870.1216 82.9462 -67825.4926 -621.9142 0.0000 0.0000 22054.8059 -27296.1017 311.7157 -49350.9075 -27118.8520 311.0471 -166.7661 -131.1689 310324.2607 22.6192 21.8628 PRESSURE: 47729000 -282.614 20.5543 176.764 20.5543 -731.879 75.4833 176.764 75.4833 -146.837 GPRESSURE: 47729000 8.89512 90.8004 44.0419 -91.2966 -938.569 14.8339 126.771 151.968 -190.146 PRESSAVG: 47729000 32.4991 10.5197 8.77469 10.5197 8.48548 -26.4968 8.77469 -26.4968 -31.3562 GPRESSAVG: 47729000 32.6308 10.6293 8.09486 9.38344 7.47921 -26.6437 8.09497 -24.2164 -31.0123 TIMING: 47729000 CPU: 44578.9, 0.00840512/step Wall: 44578.9, 0.00840512/step, 5.30223 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47729000 1910.4474 10435.4895 6887.8039 86.8427 -67770.5982 -650.5678 0.0000 0.0000 22040.4400 -27060.1426 311.5127 -49100.5826 -26890.8575 310.7160 -387.1100 -373.2732 311180.2841 3.2095 3.0326 PRESSURE: 47729500 204.74 354.082 40.6449 354.082 -65.03 101.13 40.6449 101.13 -39.9879 GPRESSURE: 47729500 253.411 137.046 22.8874 203.163 -150.451 95.4385 -4.98301 150.63 43.4238 PRESSAVG: 47729500 29.8558 15.6692 23.6924 15.6692 11.7771 13.7569 23.6924 13.7569 11.9786 GPRESSAVG: 47729500 30.1548 16.0603 24.6457 16.1398 11.8062 15.5743 23.6814 14.7808 11.6414 TIMING: 47729500 CPU: 44583.1, 0.00847328/step Wall: 44583.1, 0.00847328/step, 5.34405 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47729500 1914.6293 10456.0855 6902.6140 79.4781 -67879.8195 -591.5983 0.0000 0.0000 21905.1750 -27213.4359 309.6009 -49118.6109 -27036.5822 311.2753 33.2407 48.7946 310430.5919 17.8705 17.8674 LDB: ============= START OF LOAD BALANCING ============== 44585.1 LDB: ============== END OF LOAD BALANCING =============== 44585.1 LDB: =============== DONE WITH MIGRATION ================ 44585.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44585.5 LDB: Largest compute 1260 load 0.044723 is 14.9% of average load 0.300164 LDB: Average compute 0.010242 is 3.4% of average load 0.300164 LDB: TIME 44585.5 LOAD: AVG 0.300164 MAX 0.323423 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44585.5 LOAD: AVG 0.300164 MAX 0.323423 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44585.5 LOAD: AVG 0.300164 MAX 0.316453 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44585.5 LDB: =============== DONE WITH MIGRATION ================ 44585.5 Info: useSync: 1 useProxySync: 0 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 62.0188 -92.6949 -100.755 -92.6949 287.405 -121.123 -100.755 -121.123 871.631 GPRESSURE: 47730000 287.228 42.3459 71.3197 6.38285 168.619 -51.4362 -98.058 -114.023 708.225 PRESSAVG: 47730000 72.0369 50.2373 42.913 50.2373 -19.7089 -18.5264 42.913 -18.5264 -14.6079 GPRESSAVG: 47730000 71.4947 51.6106 41.7893 51.7744 -19.0746 -18.9243 43.8445 -20.3963 -14.6756 TIMING: 47730000 CPU: 44587.4, 0.00852025/step Wall: 44587.4, 0.00852025/step, 5.37249 hours remaining, 3875.500000 MB of memory 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 1903.9441 10269.7759 6852.4707 76.2208 -68004.6146 -490.7916 0.0000 0.0000 21956.3740 -27436.6209 310.3245 -49392.9949 -27257.0159 309.9260 407.0180 388.0238 309313.0922 12.5734 12.5815 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47730000 PRESSURE: 47730500 -253.172 287.429 293.643 287.429 -547.889 151.363 293.643 151.363 -824.6 GPRESSURE: 47730500 -211.67 64.0099 309.917 333.005 -530.603 92.522 172.781 293.425 -808.31 PRESSAVG: 47730500 33.6273 5.27894 44.5308 5.27894 -88.2737 -16.5795 44.5308 -16.5795 -23.2824 GPRESSAVG: 47730500 31.8247 6.86209 44.6801 2.05596 -88.871 -14.2948 42.622 -17.5549 -24.6817 TIMING: 47730500 CPU: 44591.6, 0.008388/step Wall: 44591.6, 0.008388/step, 5.28793 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47730500 1919.7489 10340.2712 6812.3496 78.1672 -67588.4249 -726.7306 0.0000 0.0000 21784.1879 -27380.4306 307.8909 -49164.6186 -27209.7707 308.8971 -541.8870 -516.8610 311396.7264 -25.9763 -27.2427 PRESSURE: 47731000 -211.849 -22.1403 -421.157 -22.1403 179.489 254.938 -421.157 254.938 -452.057 GPRESSURE: 47731000 -183.203 -95.4265 -369.677 93.8818 115.194 160.933 -360.034 254.799 -315.203 PRESSAVG: 47731000 37.6673 46.6789 -13.5507 46.6789 28.3887 40.0263 -13.5507 40.0263 4.92338 GPRESSAVG: 47731000 40.0924 46.8471 -11.7576 47.385 29.1843 38.7939 -12.6019 40.2365 5.21403 TIMING: 47731000 CPU: 44595.8, 0.00840804/step Wall: 44595.8, 0.00840804/step, 5.2994 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47731000 1869.7740 10484.8708 6837.7904 88.8856 -67725.9418 -732.2231 0.0000 0.0000 21898.5172 -27278.3267 309.5068 -49176.8439 -27104.2875 309.8933 -161.4721 -127.7376 311141.2219 23.6598 24.8303 LDB: ============= START OF LOAD BALANCING ============== 44598.6 LDB: ============== END OF LOAD BALANCING =============== 44598.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44598.6 LDB: ============= START OF LOAD BALANCING ============== 44598.9 LDB: Largest compute 145 load 0.042699 is 14.2% of average load 0.299814 LDB: Average compute 0.010211 is 3.4% of average load 0.299814 LDB: TIME 44598.9 LOAD: AVG 0.299814 MAX 0.322201 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44599 LOAD: AVG 0.299814 MAX 0.322201 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44599 LOAD: AVG 0.299814 MAX 0.316119 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44599 LDB: =============== DONE WITH MIGRATION ================ 44599 Info: useSync: 1 useProxySync: 0 PRESSURE: 47731500 103.579 -260.496 -424.618 -260.496 -156.753 -306.541 -424.618 -306.541 -213.741 GPRESSURE: 47731500 93.8266 -97.9153 -493.59 -300.379 -186.255 -293.215 -350.538 -345.926 -165.578 PRESSAVG: 47731500 9.51961 26.8673 -0.0282889 26.8673 0.581581 -0.591544 -0.0282889 -0.591544 6.37863 GPRESSAVG: 47731500 10.3806 27.9522 -1.14679 26.4161 1.35939 -1.12128 -2.62633 -0.158973 7.72205 TIMING: 47731500 CPU: 44600, 0.00839083/step Wall: 44600, 0.00839084/step, 5.28739 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47731500 1834.3911 10317.6193 6777.6912 80.5977 -67687.7660 -767.5407 0.0000 0.0000 21987.3654 -27457.6419 310.7626 -49445.0073 -27284.5469 309.1943 -88.9718 -86.0023 310082.1839 5.4933 6.4873 PRESSURE: 47732000 219.092 -31.9117 27.8492 -31.9117 364.955 122.523 27.8492 122.523 344.351 GPRESSURE: 47732000 204.501 -187.529 -28.1462 -190.804 448.04 217.054 201.766 114.56 320.76 PRESSAVG: 47732000 7.81381 19.5671 3.76344 19.5671 14.2404 -45.4368 3.76344 -45.4368 42.595 GPRESSAVG: 47732000 5.64601 17.8021 5.29235 20.4646 14.0151 -44.3852 4.05616 -47.9888 42.959 TIMING: 47732000 CPU: 44604.2, 0.00839851/step Wall: 44604.2, 0.00839851/step, 5.29106 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47732000 1824.9488 10331.7940 6848.9860 97.8379 -67949.6805 -541.6690 0.0000 0.0000 21992.1423 -27395.6407 310.8301 -49387.7830 -27229.3505 309.8119 309.4660 324.4334 311175.4965 21.5498 20.8734 PRESSURE: 47732500 669.124 -182.299 -8.83984 -182.299 231.928 -24.6141 -8.83984 -24.6141 104.89 GPRESSURE: 47732500 630.956 -505.398 -6.63203 -181.331 262.687 -69.0225 13.8284 -50.1886 145.415 PRESSAVG: 47732500 -50.1022 -52.9752 1.61574 -52.9752 48.3018 -10.484 1.61574 -10.484 9.4845 GPRESSAVG: 47732500 -54.1106 -54.8551 0.882868 -54.2771 48.0877 -11.2516 2.86078 -11.7297 9.31517 TIMING: 47732500 CPU: 44608.4, 0.00845475/step Wall: 44608.4, 0.00845475/step, 5.32532 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47732500 1838.2663 10231.4426 6822.3541 82.8897 -67940.6032 -451.8216 0.0000 0.0000 21778.4203 -27639.0518 307.8094 -49417.4721 -27462.2250 308.5473 335.3143 346.3524 311299.0644 2.5614 1.0974 LDB: ============= START OF LOAD BALANCING ============== 44612.1 LDB: ============== END OF LOAD BALANCING =============== 44612.1 LDB: =============== DONE WITH MIGRATION ================ 44612.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44612.4 LDB: Largest compute 145 load 0.041627 is 13.9% of average load 0.300396 LDB: Average compute 0.010208 is 3.4% of average load 0.300396 LDB: TIME 44612.4 LOAD: AVG 0.300396 MAX 0.324924 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44612.4 LOAD: AVG 0.300396 MAX 0.324924 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44612.4 LOAD: AVG 0.300396 MAX 0.316853 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44612.4 LDB: =============== DONE WITH MIGRATION ================ 44612.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47733000 115.06 96.7486 -163.007 96.7486 376.181 49.2993 -163.007 49.2993 51.7234 GPRESSURE: 47733000 64.6482 180.73 113.171 300.259 527.383 4.47318 -109.147 102.804 -34.9925 PRESSAVG: 47733000 9.01574 16.8587 18.2971 16.8587 -0.124737 -18.0122 18.2971 -18.0122 -25.9329 GPRESSAVG: 47733000 7.3166 16.6995 18.1264 17.0508 -0.805488 -17.6316 18.0215 -17.9905 -24.3178 TIMING: 47733000 CPU: 44612.6, 0.0083798/step Wall: 44612.6, 0.0083798/step, 5.27695 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47733000 1867.3825 10438.9746 6803.2065 80.8589 -67707.3579 -497.9950 0.0000 0.0000 21861.9393 -27152.9911 308.9898 -49014.9304 -26985.0217 309.7064 180.9879 185.6794 312233.1269 -5.6806 -5.9356 PRESSURE: 47733500 -53.6052 146.962 -122.565 146.962 268.414 77.795 -122.565 77.795 -94.0531 GPRESSURE: 47733500 -41.7074 343.876 41.3971 -90.174 224.073 -11.7763 -176.291 128.298 -28.9396 PRESSAVG: 47733500 40.0833 -7.46489 -30.7684 -7.46489 -22.1718 -114.075 -30.7684 -114.075 12.475 GPRESSAVG: 47733500 39.7631 -7.92176 -31.4467 -9.91297 -21.8391 -115.3 -30.6139 -113.989 11.6606 TIMING: 47733500 CPU: 44616.8, 0.00833219/step Wall: 44616.8, 0.00833219/step, 5.24581 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47733500 1871.7525 10409.0207 6851.0315 78.8561 -68089.7047 -349.6630 0.0000 0.0000 21902.8558 -27325.8510 309.5681 -49228.7068 -27151.4750 310.5859 40.2518 51.1420 311294.9842 10.1289 9.8615 PRESSURE: 47734000 -92.2995 -545.025 204.51 -545.025 339.646 34.1918 204.51 34.1918 84.9349 GPRESSURE: 47734000 4.25178 -494.145 257.303 -295.234 223.735 187.425 276.967 -24.987 127.104 PRESSAVG: 47734000 -35.3366 -70.9664 -7.26439 -70.9664 33.5501 -82.1615 -7.26439 -82.1615 6.44194 GPRESSAVG: 47734000 -34.3853 -71.3032 -8.30841 -69.7993 31.9848 -80.1596 -7.41369 -83.5868 5.34247 TIMING: 47734000 CPU: 44621, 0.00843255/step Wall: 44621, 0.00843255/step, 5.30782 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47734000 1847.2916 10255.0868 6890.7274 84.6776 -67954.1632 -445.0983 0.0000 0.0000 22019.5748 -27301.9034 311.2178 -49321.4781 -27125.0442 310.0104 110.7606 118.3638 312055.2475 1.5518 0.9807 LDB: ============= START OF LOAD BALANCING ============== 44625.5 LDB: ============== END OF LOAD BALANCING =============== 44625.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44625.5 LDB: ============= START OF LOAD BALANCING ============== 44625.8 LDB: Largest compute 145 load 0.041891 is 13.9% of average load 0.300919 LDB: Average compute 0.010234 is 3.4% of average load 0.300919 LDB: TIME 44625.8 LOAD: AVG 0.300919 MAX 0.323614 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44625.8 LOAD: AVG 0.300919 MAX 0.323614 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44625.8 LOAD: AVG 0.300919 MAX 0.317252 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44625.8 LDB: =============== DONE WITH MIGRATION ================ 44625.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47734500 -55.8951 57.7571 -179.685 57.7571 223.841 -43.7089 -179.685 -43.7089 -672.071 GPRESSURE: 47734500 94.1169 226.941 74.4703 147.158 179.339 89.3311 -161.329 -129.787 -737.132 PRESSAVG: 47734500 -19.3367 17.5043 -40.5747 17.5043 85.7389 -32.4862 -40.5747 -32.4862 4.97869 GPRESSAVG: 47734500 -20.1487 17.6924 -41.5069 18.2405 86.9019 -34.9078 -39.7797 -34.1597 5.55963 TIMING: 47734500 CPU: 44625.2, 0.00846497/step Wall: 44625.2, 0.00846497/step, 5.32705 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47734500 1867.5139 10324.8109 6820.3740 83.4279 -67643.6083 -662.4535 0.0000 0.0000 22045.8927 -27164.0423 311.5898 -49209.9350 -26981.8744 311.0328 -168.0416 -154.5586 311012.4700 23.7936 24.1043 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 48.913 186.578 -321.984 186.578 238.757 -254.193 -321.984 -254.193 -96.0072 GPRESSURE: 47735000 97.6065 -24.0774 -202.5 115.188 105.164 -173.565 -219.437 -77.4637 17.8626 PRESSAVG: 47735000 49.9572 34.7554 36.7353 34.7554 -29.2762 -37.3717 36.7353 -37.3717 -20.4186 GPRESSAVG: 47735000 49.6356 33.6984 35.9816 35.0499 -29.6931 -38.0021 37.2221 -38.6493 -19.0202 TIMING: 47735000 CPU: 44629.5, 0.00844568/step Wall: 44629.5, 0.00844568/step, 5.31374 hours remaining, 3875.500000 MB of memory 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 1847.1965 10357.1389 6871.7036 77.0443 -67963.3409 -462.3289 0.0000 0.0000 22155.1805 -27117.4061 313.1344 -49272.5866 -26937.2024 310.7052 63.8876 73.5445 312013.6033 0.0875 0.3074 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47735000 PRESSURE: 47735500 383.593 -135.937 514.157 -135.937 89.4163 194.746 514.157 194.746 -979.108 GPRESSURE: 47735500 429.034 -449.466 362.339 34.9936 6.74587 271.933 522.134 11.8906 -965.475 PRESSAVG: 47735500 -66.1548 -9.29192 60.5017 -9.29192 120.962 -37.3888 60.5017 -37.3888 -5.85247 GPRESSAVG: 47735500 -66.1673 -8.28767 59.5638 -9.31848 122.556 -37.026 60.2454 -37.2689 -4.68083 TIMING: 47735500 CPU: 44633.6, 0.00838806/step Wall: 44633.6, 0.00838806/step, 5.27632 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47735500 1927.0136 10420.3214 6827.1539 82.4857 -67921.2624 -630.4418 0.0000 0.0000 21979.0887 -27315.6409 310.6456 -49294.7296 -27144.9134 310.7044 -168.6996 -176.5648 312384.1558 16.3183 17.2359 LDB: ============= START OF LOAD BALANCING ============== 44639 LDB: ============== END OF LOAD BALANCING =============== 44639 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44639 LDB: ============= START OF LOAD BALANCING ============== 44639.3 LDB: Largest compute 145 load 0.044269 is 14.8% of average load 0.298907 LDB: Average compute 0.010199 is 3.4% of average load 0.298907 LDB: TIME 44639.3 LOAD: AVG 0.298907 MAX 0.328233 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44639.3 LOAD: AVG 0.298907 MAX 0.328233 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44639.3 LOAD: AVG 0.298907 MAX 0.315026 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44639.3 LDB: =============== DONE WITH MIGRATION ================ 44639.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47736000 -87.4005 -121.341 -224.959 -121.341 296.986 -19.4489 -224.959 -19.4489 -165.516 GPRESSURE: 47736000 -142.399 -65.6678 -229.53 -166.013 394.733 -129.193 -188.199 -46.9522 -144.694 PRESSAVG: 47736000 -20.0867 28.4421 -36.9479 28.4421 -20.6098 -63.1981 -36.9479 -63.1981 -7.71399 GPRESSAVG: 47736000 -20.5815 29.3454 -37.3944 29.8367 -19.2664 -63.1858 -36.8022 -65.7382 -9.18257 TIMING: 47736000 CPU: 44637.9, 0.00843989/step Wall: 44637.9, 0.00843989/step, 5.30775 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47736000 1794.9703 10371.9109 6809.2790 88.5318 -68020.1300 -490.7576 0.0000 0.0000 22008.9824 -27437.2132 311.0681 -49446.1956 -27257.9887 309.6160 14.6896 35.8801 311431.9613 -16.1368 -16.3435 PRESSURE: 47736500 -38.5568 162.95 -0.736924 162.95 -146.39 -32.9769 -0.736924 -32.9769 -385.164 GPRESSURE: 47736500 -91.7146 -57.7683 -39.9918 28.3114 -57.1346 66.8581 -118.918 153.403 -316.401 PRESSAVG: 47736500 78.803 47.6963 50.0339 47.6963 -24.6686 -21.2426 50.0339 -21.2426 3.01661 GPRESSAVG: 47736500 79.6538 50.1885 49.845 45.3363 -23.4919 -21.1606 50.6105 -21.0808 2.71007 TIMING: 47736500 CPU: 44642.1, 0.0083925/step Wall: 44642.1, 0.0083925/step, 5.27679 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47736500 1859.6510 10271.4453 6840.0703 73.9881 -67863.3619 -576.8728 0.0000 0.0000 22098.2757 -27296.8043 312.3301 -49395.0800 -27122.8655 309.8555 -190.0371 -155.0834 312154.5497 19.0503 19.6240 PRESSURE: 47737000 -229.683 -385.873 78.9652 -385.873 -316.05 94.9641 78.9652 94.9641 138.396 GPRESSURE: 47737000 -149.119 -290.404 -59.6021 -350.125 -343.63 115.914 6.55138 -0.71659 113.375 PRESSAVG: 47737000 26.5784 -14.2603 11.3294 -14.2603 -65.0417 29.8557 11.3294 29.8557 -2.385 GPRESSAVG: 47737000 26.7986 -13.8295 11.6163 -13.8471 -65.6263 31.0957 12.1244 27.2703 -2.54304 TIMING: 47737000 CPU: 44646.3, 0.00840031/step Wall: 44646.3, 0.00840031/step, 5.28053 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47737000 1866.3894 10494.0837 6842.9966 78.2741 -67912.0403 -631.2354 0.0000 0.0000 22081.1737 -27180.3581 312.0884 -49261.5319 -27007.7892 310.5806 -135.7791 -126.4579 310796.6981 -13.6161 -13.7902 PRESSURE: 47737500 -89.7989 -466.755 184.77 -466.755 -67.0553 -26.5106 184.77 -26.5106 -41.7906 GPRESSURE: 47737500 63.5105 -684.865 63.9655 -456.345 30.9033 83.7446 47.6079 -148.247 -169.979 PRESSAVG: 47737500 1.38998 -16.2848 -18.4751 -16.2848 10.2059 -26.4847 -18.4751 -26.4847 -14.1347 GPRESSAVG: 47737500 -1.20519 -12.919 -19.2313 -15.636 9.28901 -28.1356 -18.2422 -25.7895 -11.2364 TIMING: 47737500 CPU: 44650.5, 0.00839726/step Wall: 44650.5, 0.00839726/step, 5.27744 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47737500 1892.3192 10436.4448 6811.9402 83.1372 -67840.1034 -540.2466 0.0000 0.0000 21775.6088 -27380.8997 307.7697 -49156.5086 -27215.2497 310.5524 -66.2150 -25.1886 310970.8155 -0.8463 -1.0508 LDB: ============= START OF LOAD BALANCING ============== 44652.4 LDB: ============== END OF LOAD BALANCING =============== 44652.4 LDB: =============== DONE WITH MIGRATION ================ 44652.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44652.8 LDB: Largest compute 2942 load 0.042288 is 14.1% of average load 0.300756 LDB: Average compute 0.010250 is 3.4% of average load 0.300756 LDB: TIME 44652.8 LOAD: AVG 0.300756 MAX 0.323145 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44652.8 LOAD: AVG 0.300756 MAX 0.323145 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44652.8 LOAD: AVG 0.300756 MAX 0.317037 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44652.8 LDB: =============== DONE WITH MIGRATION ================ 44652.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47738000 289.379 53.6203 94.6554 53.6203 359.354 84.9565 94.6554 84.9565 227.997 GPRESSURE: 47738000 360.101 38.3804 -73.7416 109.083 408.458 338.369 74.8429 81.7931 122.878 PRESSAVG: 47738000 13.213 -15.2108 -2.28079 -15.2108 -18.223 16.95 -2.28079 16.95 9.65418 GPRESSAVG: 47738000 13.0012 -17.4967 -1.70911 -14.2025 -16.3021 16.953 -3.82821 15.359 8.44017 TIMING: 47738000 CPU: 44654.7, 0.00845357/step Wall: 44654.7, 0.00845357/step, 5.31166 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47738000 1839.8868 10419.9402 6865.7488 95.9722 -67811.2196 -428.9374 0.0000 0.0000 21893.3219 -27125.2871 309.4334 -49018.6090 -26950.7351 310.1619 292.2433 297.1455 310095.1138 1.5481 1.7131 PRESSURE: 47738500 441.571 -347.341 173.542 -347.341 282.451 191.977 173.542 191.977 973.86 GPRESSURE: 47738500 633.466 -159.599 -37.5572 -123.045 331.979 310.591 263.519 -64.0284 863.392 PRESSAVG: 47738500 0.425264 1.03687 -15.2683 1.03687 66.9744 -58.9661 -15.2683 -58.9661 -3.04999 GPRESSAVG: 47738500 -1.62091 1.13298 -17.7814 3.32344 67.2801 -59.1045 -12.2215 -59.5948 -4.03756 TIMING: 47738500 CPU: 44658.9, 0.00847251/step Wall: 44658.9, 0.00847251/step, 5.32238 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47738500 1883.2461 10312.4005 6854.7828 85.6717 -67844.2145 -394.9181 0.0000 0.0000 21943.3412 -27159.6903 310.1403 -49103.0314 -26979.9814 311.0679 565.9608 609.6124 310522.2469 21.4499 20.5406 PRESSURE: 47739000 -761.658 -108.273 -213.512 -108.273 -401.059 -302.699 -213.512 -302.699 206.488 GPRESSURE: 47739000 -592.047 -89.1719 -98.8463 -172.833 -290.898 -158.04 -10.9477 -311.746 -65.9535 PRESSAVG: 47739000 14.4886 -90.5506 41.1435 -90.5506 -16.9438 51.4241 41.1435 51.4241 -9.85627 GPRESSAVG: 47739000 13.9115 -89.6558 41.261 -89.0064 -17.0048 49.9044 41.0161 52.1449 -10.5507 TIMING: 47739000 CPU: 44663.1, 0.00840804/step Wall: 44663.1, 0.00840804/step, 5.28072 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47739000 1894.8187 10366.6060 6824.5373 79.4209 -67464.8369 -618.5451 0.0000 0.0000 21983.1235 -26934.8755 310.7026 -48917.9991 -26766.0614 311.6848 -318.7430 -316.2993 311572.4561 -4.1038 -4.5480 LDB: ============= START OF LOAD BALANCING ============== 44665.9 LDB: ============== END OF LOAD BALANCING =============== 44665.9 LDB: =============== DONE WITH MIGRATION ================ 44665.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44666.3 LDB: Largest compute 145 load 0.042400 is 14.2% of average load 0.299017 LDB: Average compute 0.010212 is 3.4% of average load 0.299017 LDB: TIME 44666.3 LOAD: AVG 0.299017 MAX 0.324577 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44666.3 LOAD: AVG 0.299017 MAX 0.324577 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44666.3 LOAD: AVG 0.299017 MAX 0.314939 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44666.3 LDB: =============== DONE WITH MIGRATION ================ 44666.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47739500 -212.019 201.423 -211.055 201.423 -511.825 186.599 -211.055 186.599 89.8771 GPRESSURE: 47739500 -53.8831 164.447 -107.462 277.94 -431.811 157.45 -338.091 146.079 -83.7728 PRESSAVG: 47739500 27.3522 -41.6217 70.2135 -41.6217 -65.1249 -23.05 70.2135 -23.05 -6.99842 GPRESSAVG: 47739500 26.2082 -42.0997 69.6572 -40.5176 -64.3472 -22.7951 69.2632 -25.5167 -5.84604 TIMING: 47739500 CPU: 44667.3, 0.00837714/step Wall: 44667.3, 0.00837714/step, 5.26015 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47739500 1912.5076 10463.3992 6827.5014 75.4312 -67529.9989 -639.2013 0.0000 0.0000 22009.9935 -26880.3673 311.0824 -48890.3608 -26709.2321 310.6484 -211.3223 -189.8225 311592.1786 -14.9237 -14.6617 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 153.602 -35.2841 32.4057 -35.2841 384.504 -421.409 32.4057 -421.409 313.615 GPRESSURE: 47740000 207.436 156.018 -45.7258 -28.8352 287.428 -230.754 -20.6346 -275.629 368.588 PRESSAVG: 47740000 46.7107 -22.8452 36.8516 -22.8452 -13.7589 8.90794 36.8516 8.90794 16.3843 GPRESSAVG: 47740000 46.4659 -21.1697 36.8573 -21.7271 -15.44 8.52949 38.6053 8.97461 19.0292 TIMING: 47740000 CPU: 44671.5, 0.00845473/step Wall: 44671.5, 0.00845473/step, 5.30769 hours remaining, 3875.500000 MB of memory 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 1901.8138 10462.0605 6846.9303 87.7596 -67765.1628 -551.0152 0.0000 0.0000 22011.7910 -27005.8228 311.1078 -49017.6138 -26831.3218 311.0108 283.9073 287.8174 311694.1158 16.4454 16.6850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47740000 PRESSURE: 47740500 102.525 72.2346 290.667 72.2346 -263.219 -258.059 290.667 -258.059 123.144 GPRESSURE: 47740500 -52.9758 224.993 315.525 -56.3841 -125.909 -301.327 186.75 -228.85 96.9916 PRESSAVG: 47740500 14.2403 24.7611 -79.9077 24.7611 -2.90826 58.3905 -79.9077 58.3905 5.02676 GPRESSAVG: 47740500 11.8521 23.796 -79.0522 24.8466 -5.00057 58.4347 -80.8654 58.7538 5.25187 TIMING: 47740500 CPU: 44675.8, 0.00844529/step Wall: 44675.8, 0.00844529/step, 5.30059 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47740500 1888.1401 10385.1936 6864.7609 88.3200 -67549.0803 -797.8639 0.0000 0.0000 22072.7769 -27047.7527 311.9697 -49120.5296 -26869.0531 310.6109 -12.5168 -27.2978 311359.7755 5.4529 4.0345 LDB: ============= START OF LOAD BALANCING ============== 44679.4 LDB: ============== END OF LOAD BALANCING =============== 44679.4 LDB: =============== DONE WITH MIGRATION ================ 44679.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44679.8 LDB: Largest compute 145 load 0.045807 is 15.2% of average load 0.300424 LDB: Average compute 0.010244 is 3.4% of average load 0.300424 LDB: TIME 44679.8 LOAD: AVG 0.300424 MAX 0.319913 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44679.8 LOAD: AVG 0.300424 MAX 0.319913 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44679.8 LOAD: AVG 0.300424 MAX 0.316774 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44679.8 LDB: =============== DONE WITH MIGRATION ================ 44679.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47741000 41.0031 -26.1625 -347.261 -26.1625 -121.54 -23.0247 -347.261 -23.0247 216.481 GPRESSURE: 47741000 44.6051 -164.222 -205.473 -69.6876 -12.5428 -119.263 -326.769 -9.7938 199.73 PRESSAVG: 47741000 -49.5599 -86.358 -15.3044 -86.358 35.9244 -7.20394 -15.3044 -7.20394 -4.93034 GPRESSAVG: 47741000 -49.475 -86.5008 -14.41 -85.5508 36.6302 -7.33521 -14.2134 -7.2063 -2.62958 TIMING: 47741000 CPU: 44680, 0.00846949/step Wall: 44680, 0.0084695/step, 5.31461 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47741000 1894.8012 10322.3735 6882.1343 78.6894 -67401.7435 -811.0013 0.0000 0.0000 22001.3644 -27033.3820 310.9604 -49034.7464 -26861.2251 311.2114 45.3148 77.2641 310384.9270 -6.1886 -5.1581 PRESSURE: 47741500 117.783 0.14803 -127.808 0.14803 98.894 50.8033 -127.808 50.8033 -629.32 GPRESSURE: 47741500 275.43 106.4 -47.7613 -33.1634 3.15471 77.1885 -74.8668 281.225 -577.344 PRESSAVG: 47741500 11.0097 -11.5335 -38.4552 -11.5335 31.79 0.506926 -38.4552 0.506926 -23.5492 GPRESSAVG: 47741500 11.865 -13.0317 -39.6317 -11.5544 33.3438 0.830837 -37.6105 -0.334566 -23.4731 TIMING: 47741500 CPU: 44684.2, 0.00848072/step Wall: 44684.2, 0.00848072/step, 5.32047 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47741500 1801.3159 10351.5310 6870.1606 76.5283 -67637.1247 -548.8712 0.0000 0.0000 21952.6080 -27133.8522 310.2713 -49086.4602 -26962.9225 311.2728 -137.5476 -99.5864 312263.3426 6.4168 7.2452 PRESSURE: 47742000 72.8428 -70.9527 -136.037 -70.9527 314.328 -443.644 -136.037 -443.644 501.78 GPRESSURE: 47742000 42.2632 -109.198 -152.201 -152.326 490.012 -532.753 -102.813 -349.819 394.13 PRESSAVG: 47742000 34.3054 -2.86727 -7.59508 -2.86727 53.0192 58.7867 -7.59508 58.7867 0.845574 GPRESSAVG: 47742000 32.0852 -1.66327 -6.45381 -1.87911 53.8532 59.3425 -9.54536 58.7085 0.673591 TIMING: 47742000 CPU: 44688.5, 0.00848944/step Wall: 44688.5, 0.00848944/step, 5.32477 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47742000 1886.2676 10325.4625 6909.9605 69.5978 -67745.2480 -586.3069 0.0000 0.0000 22079.5381 -27060.7285 312.0653 -49140.2666 -26893.9533 311.0992 296.3168 308.8019 310664.4905 29.3900 28.8707 LDB: ============= START OF LOAD BALANCING ============== 44693 LDB: ============== END OF LOAD BALANCING =============== 44693 LDB: =============== DONE WITH MIGRATION ================ 44693 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44693.3 LDB: Largest compute 145 load 0.043970 is 14.7% of average load 0.300023 LDB: Average compute 0.010227 is 3.4% of average load 0.300023 LDB: TIME 44693.3 LOAD: AVG 0.300023 MAX 0.3274 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44693.3 LOAD: AVG 0.300023 MAX 0.3274 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44693.3 LOAD: AVG 0.300023 MAX 0.316406 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44693.3 LDB: =============== DONE WITH MIGRATION ================ 44693.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47742500 -221.395 -145.22 244.192 -145.22 -332.652 15.3616 244.192 15.3616 -170.705 GPRESSURE: 47742500 -403.684 -149.982 102.541 37.6643 -190.771 32.7122 333.656 -120.982 -40.309 PRESSAVG: 47742500 -41.0768 -11.635 -20.4573 -11.635 62.3583 6.17519 -20.4573 6.17519 15.1009 GPRESSAVG: 47742500 -39.2605 -11.2827 -22.2003 -9.0766 62.6772 5.83438 -20.9604 6.2759 14.75 TIMING: 47742500 CPU: 44692.7, 0.00845824/step Wall: 44692.7, 0.00845824/step, 5.30402 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47742500 1892.8085 10291.5076 6855.0664 85.9072 -67659.4649 -640.2051 0.0000 0.0000 22014.1671 -27160.2131 311.1414 -49174.3803 -26993.2909 310.4706 -241.5838 -211.5878 311316.6509 12.1275 12.7222 PRESSURE: 47743000 -71.7536 -269.814 353.481 -269.814 44.4883 82.5144 353.481 82.5144 350.117 GPRESSURE: 47743000 32.1111 -177.172 316.223 -210.746 4.49504 144.056 511.668 54.9589 288.182 PRESSAVG: 47743000 -25.0776 -17.8162 -8.17111 -17.8162 25.9168 -53.249 -8.17111 -53.249 -15.3547 GPRESSAVG: 47743000 -23.2785 -15.6355 -8.11095 -17.1622 25.4098 -55.3914 -6.62 -51.41 -16.8667 TIMING: 47743000 CPU: 44696.9, 0.00842796/step Wall: 44696.9, 0.00842796/step, 5.28386 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47743000 1797.3175 10408.9950 6828.1295 89.0619 -67879.5999 -555.7950 0.0000 0.0000 22044.6720 -27267.2190 311.5725 -49311.8910 -27094.9584 310.3456 107.6174 108.2627 311811.5493 -4.8385 -4.9118 PRESSURE: 47743500 269.651 0.709977 254.845 0.709976 -130.751 59.4638 254.845 59.4638 429.575 GPRESSURE: 47743500 226.152 -40.268 216.261 -111.885 -4.05494 -34.8457 379.619 100.816 380.121 PRESSAVG: 47743500 -28.825 -31.2272 27.6001 -31.2272 -9.91877 -29.6453 27.6001 -29.6453 -24.5175 GPRESSAVG: 47743500 -28.7506 -32.738 26.8989 -31.5338 -9.01233 -28.4038 27.357 -30.5308 -23.3473 TIMING: 47743500 CPU: 44701.1, 0.00840648/step Wall: 44701.1, 0.00840648/step, 5.26923 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47743500 1890.8631 10290.0560 6844.1160 82.6052 -67726.0261 -527.2795 0.0000 0.0000 21963.8992 -27181.7661 310.4309 -49145.6653 -27003.3776 309.4958 189.4918 200.7396 312933.1050 -21.0871 -20.3701 LDB: ============= START OF LOAD BALANCING ============== 44706.5 LDB: ============== END OF LOAD BALANCING =============== 44706.5 LDB: =============== DONE WITH MIGRATION ================ 44706.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44706.8 LDB: Largest compute 145 load 0.044618 is 14.9% of average load 0.299784 LDB: Average compute 0.010210 is 3.4% of average load 0.299784 LDB: TIME 44706.8 LOAD: AVG 0.299784 MAX 0.323908 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44706.8 LOAD: AVG 0.299784 MAX 0.323908 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44706.8 LOAD: AVG 0.299784 MAX 0.316028 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44706.8 LDB: =============== DONE WITH MIGRATION ================ 44706.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47744000 -380.077 213.013 -318.136 213.013 579.408 -206.801 -318.136 -206.801 270.686 GPRESSURE: 47744000 -329.559 -21.5375 -332.992 125.016 736.577 -50.0582 -334.316 -126.29 104.695 PRESSAVG: 47744000 -23.744 -3.1605 38.8141 -3.1605 -34.9555 -4.885 38.8141 -4.885 -3.0996 GPRESSAVG: 47744000 -23.0136 -2.07078 37.4289 -5.51786 -36.2745 -4.86827 38.532 -5.63964 -5.0823 TIMING: 47744000 CPU: 44705.4, 0.00847534/step Wall: 44705.4, 0.00847534/step, 5.31121 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47744000 1818.7935 10304.9634 6876.8643 92.4798 -68055.3272 -427.6308 0.0000 0.0000 21922.0226 -27467.8344 309.8390 -49389.8570 -27299.6303 309.0819 156.6722 170.5708 310044.0383 -20.5997 -21.4568 PRESSURE: 47744500 -138.339 -332.219 -120.261 -332.219 -13.2206 204.804 -120.261 204.804 -608.62 GPRESSURE: 47744500 -71.7693 -45.8824 -188.536 -312.921 51.721 237.093 -201.495 320.358 -721.752 PRESSAVG: 47744500 9.57308 7.64988 -17.5022 7.64988 43.7624 55.005 -17.5022 55.005 3.84671 GPRESSAVG: 47744500 9.55854 5.93184 -14.8682 6.74375 43.7004 55.6333 -18.5236 55.8434 2.01635 TIMING: 47744500 CPU: 44709.6, 0.00849068/step Wall: 44709.6, 0.00849068/step, 5.31965 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47744500 1901.6379 10234.2111 6841.2739 83.3413 -67797.3972 -622.2945 0.0000 0.0000 21972.1800 -27387.0475 310.5479 -49359.2276 -27213.6114 308.9671 -253.3932 -247.2669 311905.4143 19.0607 18.4251 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 356.07 245.677 -258.443 245.677 195.881 -40.3953 -258.443 -40.3953 -25.7404 GPRESSURE: 47745000 341.019 389.014 -88.9767 284.262 281.357 45.672 -305.416 129.541 -64.3452 PRESSAVG: 47745000 -29.346 -2.18702 28.2075 -2.18702 -44.2323 -12.778 28.2075 -12.778 2.10822 GPRESSAVG: 47745000 -28.7798 -1.08969 27.6175 -1.05575 -44.6438 -14.5213 28.4412 -13.9476 1.58024 TIMING: 47745000 CPU: 44713.8, 0.00842874/step Wall: 44713.8, 0.00842874/step, 5.27967 hours remaining, 3875.500000 MB of memory 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 1896.9252 10241.0540 6890.0937 83.7465 -67815.9623 -531.4078 0.0000 0.0000 21870.4727 -27365.0779 309.1104 -49235.5507 -27194.5624 309.9332 175.4034 186.0103 311262.9719 -23.8234 -23.9478 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47745000 PRESSURE: 47745500 397.035 65.0398 152.693 65.0398 81.9789 327.545 152.693 327.545 78.6991 GPRESSURE: 47745500 395.17 -7.99959 195.049 13.2739 126.928 201.343 293.183 197.785 81.2574 PRESSAVG: 47745500 -5.96546 55.3111 18.8313 55.3111 -61.1328 4.98406 18.8313 4.98406 9.32981 GPRESSAVG: 47745500 -6.45258 53.119 16.0957 56.9974 -61.8402 3.28846 20.7069 5.15285 9.13521 TIMING: 47745500 CPU: 44718, 0.00843393/step Wall: 44718, 0.00843394/step, 5.28175 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47745500 1877.8528 10291.5342 6798.8051 81.1233 -68167.5631 -388.6901 0.0000 0.0000 21996.6961 -27510.2416 310.8944 -49506.9377 -27326.8148 309.4654 185.9042 201.1185 310995.3355 -19.2561 -19.7192 LDB: ============= START OF LOAD BALANCING ============== 44720 LDB: ============== END OF LOAD BALANCING =============== 44720 LDB: =============== DONE WITH MIGRATION ================ 44720 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44720.4 LDB: Largest compute 145 load 0.046924 is 15.7% of average load 0.299661 LDB: Average compute 0.010234 is 3.4% of average load 0.299661 LDB: TIME 44720.4 LOAD: AVG 0.299661 MAX 0.319215 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44720.4 LOAD: AVG 0.299661 MAX 0.319215 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44720.4 LOAD: AVG 0.299661 MAX 0.316063 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44720.4 LDB: =============== DONE WITH MIGRATION ================ 44720.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47746000 243.799 -109.131 -56.1179 -109.131 608.7 -139.242 -56.1179 -139.242 26.9405 GPRESSURE: 47746000 399.304 39.7826 -26.9648 -193.907 621.737 -132.328 -20.6467 -128.944 -106.456 PRESSAVG: 47746000 17.8994 -69.3443 22.8495 -69.3443 24.1313 -52.9112 22.8495 -52.9112 11.0799 GPRESSAVG: 47746000 17.4959 -69.4782 23.5589 -68.1579 23.7927 -49.5745 23.5876 -51.5706 11.7502 TIMING: 47746000 CPU: 44722.3, 0.00842746/step Wall: 44722.3, 0.00842746/step, 5.27653 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47746000 1864.8371 10267.6455 6913.0447 89.7092 -68116.5313 -374.5573 0.0000 0.0000 21837.4823 -27518.3699 308.6442 -49355.8521 -27348.6011 309.1336 293.1464 304.8618 310321.7673 17.7035 17.6796 PRESSURE: 47746500 -235.213 -29.315 183.381 -29.315 -468.59 -14.7981 183.381 -14.7981 -1.38414 GPRESSURE: 47746500 -229.054 -76.2089 174.455 51.1443 -387.883 -71.164 143.713 108.311 -22.033 PRESSAVG: 47746500 45.0381 24.1995 18.8418 24.1995 -82.0895 30.2397 18.8418 30.2397 -19.1065 GPRESSAVG: 47746500 43.1557 26.0897 17.7515 24.0627 -82.0373 29.7802 19.8015 29.7892 -18.5871 TIMING: 47746500 CPU: 44726.5, 0.00841414/step Wall: 44726.5, 0.00841414/step, 5.26702 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47746500 1872.0090 10362.8050 6859.0905 91.2653 -67709.0539 -674.2534 0.0000 0.0000 21820.0669 -27378.0707 308.3980 -49198.1376 -27207.3144 309.1169 -235.0624 -212.9901 309999.3901 -18.7193 -19.1562 PRESSURE: 47747000 88.2908 -201.288 -247.344 -201.288 157.337 -443.965 -247.344 -443.965 20.6552 GPRESSURE: 47747000 102.613 -154.573 -99.9255 -300.428 157.838 -416.963 -294.16 -500.226 91.6738 PRESSAVG: 47747000 20.1088 20.6179 -3.39945 20.6179 -6.12368 21.2829 -3.39945 21.2829 -22.9527 GPRESSAVG: 47747000 19.7029 19.9356 -3.75094 20.8533 -6.55825 22.0233 -3.654 20.5798 -21.6616 TIMING: 47747000 CPU: 44730.7, 0.00841834/step Wall: 44730.7, 0.00841834/step, 5.26848 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47747000 1858.0312 10427.8094 6877.1031 84.5527 -67771.6298 -674.2772 0.0000 0.0000 21906.4644 -27291.9462 309.6191 -49198.4106 -27132.3477 309.2536 88.7611 117.3750 310366.5274 -2.9892 -2.8390 LDB: ============= START OF LOAD BALANCING ============== 44733.5 LDB: ============== END OF LOAD BALANCING =============== 44733.5 LDB: =============== DONE WITH MIGRATION ================ 44733.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44733.8 LDB: Largest compute 145 load 0.047250 is 15.7% of average load 0.300900 LDB: Average compute 0.010258 is 3.4% of average load 0.300900 LDB: TIME 44733.8 LOAD: AVG 0.3009 MAX 0.323124 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44733.8 LOAD: AVG 0.3009 MAX 0.323124 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44733.8 LOAD: AVG 0.3009 MAX 0.317322 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44733.8 LDB: =============== DONE WITH MIGRATION ================ 44733.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47747500 128.624 234.308 -146.101 234.308 595.361 -329.353 -146.101 -329.353 -72.466 GPRESSURE: 47747500 93.969 6.07544 -168.995 341.529 674.416 -279.417 -113.486 -211.157 -90.0322 PRESSAVG: 47747500 19.977 -2.28996 -33.2904 -2.28996 17.3872 -45.0146 -33.2904 -45.0146 -7.10385 GPRESSAVG: 47747500 19.1567 -1.87173 -31.7236 -0.288525 20.7324 -44.6262 -34.3442 -44.6018 -6.78068 TIMING: 47747500 CPU: 44734.9, 0.00848005/step Wall: 44734.9, 0.00848005/step, 5.30592 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47747500 1846.8034 10293.2639 6905.3494 79.0988 -67718.5446 -561.1733 0.0000 0.0000 22192.3108 -26962.8916 313.6592 -49155.2024 -26791.4912 310.5285 217.1732 226.1177 311034.7809 10.0868 11.0362 PRESSURE: 47748000 197.38 112.328 -31.929 112.328 -89.9717 19.7175 -31.929 19.7175 79.7853 GPRESSURE: 47748000 219.093 189.4 -37.3559 101.861 -78.412 -100.814 -93.9781 -41.0785 68.9127 PRESSAVG: 47748000 29.275 -9.07089 8.69642 -9.07089 13.8839 22.0275 8.69642 22.0275 30.7734 GPRESSAVG: 47748000 31.2032 -8.85547 9.93122 -9.74716 13.9486 23.2598 10.3365 21.5657 28.8703 TIMING: 47748000 CPU: 44739.1, 0.00843398/step Wall: 44739.1, 0.00843398/step, 5.27592 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47748000 1805.7350 10377.7145 6922.6602 76.6084 -67596.3831 -642.3828 0.0000 0.0000 22143.9882 -26912.0596 312.9762 -49056.0478 -26732.3459 311.5436 62.3979 69.8647 310862.2917 24.6441 24.6740 PRESSURE: 47748500 -126.917 209.408 -40.2833 209.408 -382.381 -45.5507 -40.2833 -45.5507 71.1499 GPRESSURE: 47748500 -106.047 353.592 -160.016 126.487 -310.659 -85.7944 -97.6706 25.8333 21.9378 PRESSAVG: 47748500 95.3251 30.1791 -28.568 30.1791 -78.2977 12.4032 -28.568 12.4032 -4.94409 GPRESSAVG: 47748500 97.9076 32.8163 -30.4708 31.1043 -77.7672 9.69528 -27.6736 12.5766 -4.12314 TIMING: 47748500 CPU: 44743.4, 0.00845296/step Wall: 44743.4, 0.00845296/step, 5.28662 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47748500 1889.2528 10474.0393 6897.3414 80.7267 -67693.9436 -714.2886 0.0000 0.0000 22085.7984 -26981.0736 312.1538 -49066.8720 -26807.0686 311.8718 -146.0494 -131.5894 310091.7610 4.0278 5.3391 LDB: ============= START OF LOAD BALANCING ============== 44747 LDB: ============== END OF LOAD BALANCING =============== 44747 LDB: =============== DONE WITH MIGRATION ================ 44747 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44747.4 LDB: Largest compute 145 load 0.043939 is 14.7% of average load 0.299505 LDB: Average compute 0.010262 is 3.4% of average load 0.299505 LDB: TIME 44747.4 LOAD: AVG 0.299505 MAX 0.336757 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44747.4 LOAD: AVG 0.299505 MAX 0.336757 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44747.4 LOAD: AVG 0.299505 MAX 0.315932 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44747.4 LDB: =============== DONE WITH MIGRATION ================ 44747.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47749000 51.7313 -62.6374 -408.783 -62.6374 263.048 39.5663 -408.783 39.5663 258.212 GPRESSURE: 47749000 89.9844 4.26292 -421.421 25.5204 322.987 64.8015 -393.672 -178.99 197.334 PRESSAVG: 47749000 47.3589 28.8951 -74.8087 28.8951 -38.1925 1.65541 -74.8087 1.65541 -24.5457 GPRESSAVG: 47749000 46.4875 28.8641 -77.8852 27.7856 -39.2353 2.33434 -74.0217 0.831599 -24.3757 TIMING: 47749000 CPU: 44747.6, 0.00847661/step Wall: 44747.6, 0.00847661/step, 5.30024 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47749000 1864.3306 10454.8657 6961.8743 90.4867 -67783.8183 -633.8121 0.0000 0.0000 22025.8617 -27020.2113 311.3067 -49046.0730 -26839.3859 311.7653 190.9971 203.4352 310096.9221 -5.1264 -5.7078 PRESSURE: 47749500 -528.195 -157.809 343.528 -157.809 307.073 -47.6283 343.528 -47.6283 -82.2192 GPRESSURE: 47749500 -368.114 -198.725 520.208 -200.066 231.803 16.1027 200.858 121.471 -105.342 PRESSAVG: 47749500 55.6774 -9.65862 63.5694 -9.65862 -56.6898 -46.1457 63.5694 -46.1457 -4.18098 GPRESSAVG: 47749500 54.1487 -9.2175 64.0832 -10.0684 -56.3641 -46.5051 61.8422 -47.1695 -4.23 TIMING: 47749500 CPU: 44751.8, 0.00840631/step Wall: 44751.8, 0.00840631/step, 5.25511 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47749500 1881.7807 10364.6627 6882.2661 84.6692 -67615.8484 -563.9336 0.0000 0.0000 21873.1316 -27093.2719 309.1480 -48966.4035 -26917.8121 311.0872 -101.1136 -80.5511 311019.4715 -1.7311 -2.1485 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 -449.543 342.934 196.404 342.934 53.6297 -369.755 196.404 -369.755 -76.3537 GPRESSURE: 47750000 -348.924 235.548 152.374 363.293 135.444 -214.699 287.009 -393.596 -118.145 PRESSAVG: 47750000 11.9751 -34.7262 56.8166 -34.7262 0.496898 -27.1729 56.8166 -27.1729 20.6769 GPRESSAVG: 47750000 10.5602 -33.6684 55.5823 -35.271 1.28364 -28.8835 58.387 -27.2492 22.3852 TIMING: 47750000 CPU: 44756, 0.00849044/step Wall: 44756, 0.00849044/step, 5.30652 hours remaining, 3875.500000 MB of memory 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 1840.3676 10201.2389 6898.6413 71.0439 -67495.8708 -736.1695 0.0000 0.0000 21999.0562 -27221.6924 310.9278 -49220.7486 -27056.4787 309.2174 -157.4222 -110.5417 311846.7565 11.0496 11.4097 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47750000 LDB: ============= START OF LOAD BALANCING ============== 44760.6 LDB: ============== END OF LOAD BALANCING =============== 44760.6 LDB: =============== DONE WITH MIGRATION ================ 44760.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44760.9 LDB: Largest compute 140 load 0.045961 is 15.3% of average load 0.300067 LDB: Average compute 0.010234 is 3.4% of average load 0.300067 LDB: TIME 44760.9 LOAD: AVG 0.300067 MAX 0.322557 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44760.9 LOAD: AVG 0.300067 MAX 0.322557 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44760.9 LOAD: AVG 0.300067 MAX 0.316501 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44760.9 LDB: =============== DONE WITH MIGRATION ================ 44760.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47750500 -348.081 -393.742 -264.766 -393.742 -413.842 31.6258 -264.766 31.6258 -554.212 GPRESSURE: 47750500 -338.964 -407.52 -197.408 -387.352 -299.218 140.231 -270.665 54.1507 -633.771 PRESSAVG: 47750500 -0.53962 0.85138 2.53358 0.85138 42.2473 30.8916 2.53358 30.8916 -33.2335 GPRESSAVG: 47750500 0.199457 3.43747 1.7795 -2.4912 43.6337 32.1812 1.03596 29.0365 -33.6221 TIMING: 47750500 CPU: 44760.3, 0.0084823/step Wall: 44760.3, 0.0084823/step, 5.30026 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47750500 1881.6583 10369.4055 6891.4944 89.6563 -67651.4853 -846.0712 0.0000 0.0000 21945.3117 -27320.0302 310.1682 -49265.3419 -27147.3975 309.3461 -438.7117 -423.9843 310455.0004 2.8247 3.4037 PRESSURE: 47751000 306.743 22.4196 -121.903 22.4196 -293.478 468.403 -121.903 468.403 131.955 GPRESSURE: 47751000 218.42 135.38 -235.116 140.135 -164.445 472.145 53.1116 348.589 71.0737 PRESSAVG: 47751000 34.3733 50.4639 5.1754 50.4639 -32.1071 -5.78651 5.1754 -5.78651 13.5514 GPRESSAVG: 47751000 33.8727 48.4968 6.06091 51.6462 -32.8036 -4.98126 7.37657 -7.11081 11.1548 TIMING: 47751000 CPU: 44764.5, 0.00843262/step Wall: 44764.5, 0.00843262/step, 5.26805 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47751000 1874.0900 10340.4589 6911.1632 80.0266 -67925.4726 -507.8231 0.0000 0.0000 21895.5242 -27332.0326 309.4645 -49227.5568 -27157.1279 310.2126 48.4065 41.6832 310245.0056 5.2725 4.0746 PRESSURE: 47751500 495.705 -510.272 109.681 -510.272 223.316 502.408 109.681 502.408 -152.136 GPRESSURE: 47751500 439.617 -550.563 96.7317 -461.363 234.85 419.883 109.596 754.977 -76.1004 PRESSAVG: 47751500 64.0575 22.7452 -2.82038 22.7452 -50.3555 29.2312 -2.82038 29.2312 -25.6501 GPRESSAVG: 47751500 64.5151 22.194 -2.59076 23.2843 -52.0059 29.541 -3.39497 29.5068 -25.6423 TIMING: 47751500 CPU: 44768.7, 0.00845229/step Wall: 44768.7, 0.00845229/step, 5.27916 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47751500 1887.5842 10402.0345 6840.3667 72.9295 -67886.1237 -539.7425 0.0000 0.0000 21837.3251 -27385.6264 308.6419 -49222.9515 -27207.6954 309.7326 188.9617 199.4556 308810.8928 -3.9827 -4.3777 LDB: ============= START OF LOAD BALANCING ============== 44774.1 LDB: ============== END OF LOAD BALANCING =============== 44774.1 LDB: =============== DONE WITH MIGRATION ================ 44774.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44774.4 LDB: Largest compute 1150 load 0.042369 is 14.2% of average load 0.299313 LDB: Average compute 0.010267 is 3.4% of average load 0.299313 LDB: TIME 44774.4 LOAD: AVG 0.299313 MAX 0.321587 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44774.4 LOAD: AVG 0.299313 MAX 0.321587 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44774.4 LOAD: AVG 0.299313 MAX 0.315682 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44774.4 LDB: =============== DONE WITH MIGRATION ================ 44774.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47752000 -972.137 -480.951 -105.741 -480.951 495.013 -266.881 -105.741 -266.881 104.658 GPRESSURE: 47752000 -655.206 -454.829 37.7954 -456.432 257.151 -228.447 76.3519 -251.276 26.3121 PRESSAVG: 47752000 91.4578 -11.9279 60.9008 -11.9279 -17.2867 64.3485 60.9008 64.3485 -16.018 GPRESSAVG: 47752000 92.0672 -13.301 60.405 -10.829 -16.5956 64.824 62.3409 62.9708 -17.9387 TIMING: 47752000 CPU: 44773, 0.00846125/step Wall: 44773, 0.00846125/step, 5.28358 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47752000 1887.7887 10455.4741 6827.1583 81.5127 -67726.0690 -715.8385 0.0000 0.0000 21912.5810 -27277.3928 309.7056 -49189.9738 -27110.7600 310.6415 -124.1553 -123.9141 310613.7546 19.3844 19.1776 PRESSURE: 47752500 -125.501 -206.728 208.258 -206.728 -155.976 395.459 208.258 395.459 217.25 GPRESSURE: 47752500 -67.0117 50.4839 342.933 -245.469 -115.08 429.142 159.689 178.57 140.644 PRESSAVG: 47752500 41.8551 16.5365 -16.3977 16.5365 2.82218 -24.5179 -16.3977 -24.5179 14.008 GPRESSAVG: 47752500 42.1824 19.1594 -15.5052 15.9187 1.14787 -26.3479 -16.0008 -23.6139 14.7639 TIMING: 47752500 CPU: 44777.1, 0.00836449/step Wall: 44777.1, 0.00836449/step, 5.222 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47752500 1884.0319 10227.4897 6820.7952 87.4548 -67666.9609 -683.6649 0.0000 0.0000 22165.8038 -27165.0504 313.2846 -49330.8542 -26986.1209 310.1482 -21.4090 -13.8157 310303.2129 19.5617 19.3647 PRESSURE: 47753000 169.638 120.016 535.912 120.016 15.1738 -35.9741 535.912 -35.9741 906.153 GPRESSURE: 47753000 201.957 41.3205 422.547 152.432 -5.37862 -3.92501 431.135 -31.586 930.195 PRESSAVG: 47753000 22.6767 108.274 11.3117 108.274 -35.5632 -33.5028 11.3117 -33.5028 22.2419 GPRESSAVG: 47753000 23.5175 106.913 10.4091 111.649 -36.7566 -32.0377 10.677 -33.0506 22.9385 TIMING: 47753000 CPU: 44781.3, 0.00840342/step Wall: 44781.3, 0.00840342/step, 5.24513 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47753000 1856.7253 10302.8315 6835.4194 83.9457 -67605.6585 -674.7399 0.0000 0.0000 21883.3131 -27318.1635 309.2919 -49201.4766 -27150.1424 310.2032 363.6551 375.5910 309737.2704 3.1185 3.2331 PRESSURE: 47753500 108.252 173.607 157.884 173.607 -107.551 18.7094 157.884 18.7094 -736.584 GPRESSURE: 47753500 223.256 69.7502 107.623 189.61 -128.096 44.6162 333.498 62.3208 -818.444 PRESSAVG: 47753500 49.1522 8.82019 10.5698 8.82019 -45.6983 0.865358 10.5698 0.865358 25.3433 GPRESSAVG: 47753500 48.8136 6.85983 12.4176 7.5274 -43.6858 1.94345 10.3542 -2.15072 25.536 TIMING: 47753500 CPU: 44785.6, 0.00843508/step Wall: 44785.6, 0.00843508/step, 5.26372 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47753500 1857.8832 10355.1999 6875.0487 89.5135 -67780.1278 -631.8497 0.0000 0.0000 22090.9619 -27143.3703 312.2268 -49234.3322 -26963.6305 310.3454 -245.2946 -241.0946 309776.1552 9.5991 10.2213 LDB: ============= START OF LOAD BALANCING ============== 44787.5 LDB: ============== END OF LOAD BALANCING =============== 44787.5 LDB: =============== DONE WITH MIGRATION ================ 44787.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44787.9 LDB: Largest compute 145 load 0.044414 is 14.7% of average load 0.301206 LDB: Average compute 0.010280 is 3.4% of average load 0.301206 LDB: TIME 44787.9 LOAD: AVG 0.301206 MAX 0.328601 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44787.9 LOAD: AVG 0.301206 MAX 0.328601 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44787.9 LOAD: AVG 0.301206 MAX 0.317742 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44787.9 LDB: =============== DONE WITH MIGRATION ================ 44787.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47754000 410.106 86.6714 122.651 86.6714 -49.9124 241.148 122.651 241.148 -280.323 GPRESSURE: 47754000 547.177 214.325 228.097 -27.4903 56.7294 179.353 4.47691 102.565 -424.342 PRESSAVG: 47754000 22.6139 58.3941 56.3828 58.3941 -30.473 -35.8629 56.3828 -35.8629 -9.35702 GPRESSAVG: 47754000 21.7662 57.9676 56.5458 55.6525 -31.9532 -36.5075 55.8069 -35.8758 -9.49865 TIMING: 47754000 CPU: 44789.8, 0.00847592/step Wall: 44789.8, 0.00847592/step, 5.28803 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47754000 1860.0273 10240.1368 6847.4021 81.3951 -67628.4619 -787.3232 0.0000 0.0000 21796.8009 -27590.0228 308.0692 -49386.8238 -27420.0238 309.2286 26.6235 59.8548 311279.8933 -5.7387 -6.5619 PRESSURE: 47754500 156.79 129.906 11.8498 129.906 -129.117 -187.428 11.8498 -187.428 455.274 GPRESSURE: 47754500 319.202 191.141 124.981 -125.9 14.6252 -143.378 43.9461 -103.574 241.339 PRESSAVG: 47754500 36.9223 29.9798 11.4582 29.9798 46.4404 -55.1658 11.4582 -55.1658 14.853 GPRESSAVG: 47754500 36.2524 31.5534 11.5349 28.8092 45.7607 -57.6858 9.88874 -53.4618 14.2073 TIMING: 47754500 CPU: 44794, 0.00847582/step Wall: 44794, 0.00847582/step, 5.28679 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47754500 1909.0148 10298.7023 6899.4084 73.4072 -67865.7927 -587.9472 0.0000 0.0000 21851.5091 -27421.6981 308.8424 -49273.2072 -27246.3786 309.2243 160.9823 191.7218 310231.6994 32.7385 32.0735 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 -224.558 -98.8829 276.516 -98.8829 -61.9884 115.911 276.516 115.911 377.139 GPRESSURE: 47755000 -215.299 -42.0358 193.584 108.639 19.5579 348.418 87.1492 92.1079 397.842 PRESSAVG: 47755000 8.77911 31.8198 2.1884 31.8198 -7.01764 -6.02156 2.1884 -6.02156 -19.9457 GPRESSAVG: 47755000 7.67344 30.8387 1.97713 34.3617 -8.67451 -5.43299 3.27695 -7.55519 -19.9651 TIMING: 47755000 CPU: 44798.3, 0.00854917/step Wall: 44798.3, 0.00854917/step, 5.33136 hours remaining, 3875.500000 MB of memory 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 1879.7292 10313.3320 6889.6090 90.1871 -67633.9307 -638.7066 0.0000 0.0000 21766.5207 -27333.2592 307.6412 -49099.7799 -27169.2971 309.6788 30.1978 67.3669 311980.8754 -6.0614 -6.9887 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47755000 LDB: ============= START OF LOAD BALANCING ============== 44801.1 LDB: ============== END OF LOAD BALANCING =============== 44801.1 LDB: =============== DONE WITH MIGRATION ================ 44801.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44801.5 LDB: Largest compute 145 load 0.044400 is 14.8% of average load 0.300644 LDB: Average compute 0.010245 is 3.4% of average load 0.300644 LDB: TIME 44801.5 LOAD: AVG 0.300644 MAX 0.323004 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44801.5 LOAD: AVG 0.300644 MAX 0.323004 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44801.5 LOAD: AVG 0.300644 MAX 0.317099 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44801.5 LDB: =============== DONE WITH MIGRATION ================ 44801.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47755500 -523.553 -97.0677 -98.2189 -97.0677 -279.213 -67.2638 -98.2189 -67.2638 -132.138 GPRESSURE: 47755500 -409.783 -208.91 -130.668 -55.8272 -446.42 -16.7938 -85.197 -115.995 20.303 PRESSAVG: 47755500 -5.34689 42.848 -1.45366 42.848 5.59934 40.4609 -1.45366 40.4609 7.31107 GPRESSAVG: 47755500 -4.57136 41.8004 -0.179856 44.961 5.98242 41.5133 -2.32902 41.9657 6.55563 TIMING: 47755500 CPU: 44802.6, 0.00847723/step Wall: 44802.6, 0.00847723/step, 5.28532 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47755500 1879.5756 10449.7320 6901.4088 82.2357 -67632.1181 -674.2795 0.0000 0.0000 21845.3278 -27148.1178 308.7550 -48993.4456 -26983.2453 310.7147 -311.6347 -278.6332 312585.4149 2.5212 2.6556 PRESSURE: 47756000 -230.918 200.718 43.7357 200.718 -308.99 12.8746 43.7357 12.8746 -497.955 GPRESSURE: 47756000 -251.501 71.7733 11.1216 364.177 -362.497 22.2459 -49.2008 144.895 -415.707 PRESSAVG: 47756000 44.1832 54.8291 -59.2015 54.8291 -59.3555 43.2108 -59.2015 43.2108 3.92982 GPRESSAVG: 47756000 42.0157 55.0402 -60.3379 53.7186 -59.5636 46.4244 -59.5579 44.007 4.52521 TIMING: 47756000 CPU: 44806.8, 0.0084004/step Wall: 44806.8, 0.0084004/step, 5.23625 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47756000 1862.7272 10404.2309 6920.8407 86.7810 -67940.3884 -671.3624 0.0000 0.0000 21714.9602 -27622.2109 306.9125 -49337.1710 -27447.5305 309.0404 -345.9545 -343.2352 311495.8406 -3.7475 -4.3409 PRESSURE: 47756500 -661.214 41.4365 264.54 41.4365 -151.823 223.183 264.54 223.183 -639.903 GPRESSURE: 47756500 -482.503 99.7537 192.56 -84.918 -303.601 163.607 300.625 107.492 -576.998 PRESSAVG: 47756500 -2.66732 28.756 9.83191 28.756 35.1901 32.3052 9.83191 32.3052 14.9625 GPRESSAVG: 47756500 -3.30644 31.3976 9.45186 27.4263 35.4415 31.1402 9.99932 32.9808 15.4609 TIMING: 47756500 CPU: 44811, 0.00843014/step Wall: 44811, 0.00843013/step, 5.25361 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47756500 1860.6100 10218.4391 6945.7839 78.3948 -67828.9711 -530.8121 0.0000 0.0000 21688.4280 -27568.1274 306.5375 -49256.5554 -27397.8074 308.0499 -484.3132 -454.3675 310788.7660 15.8284 15.8653 LDB: ============= START OF LOAD BALANCING ============== 44814.6 LDB: ============== END OF LOAD BALANCING =============== 44814.6 LDB: =============== DONE WITH MIGRATION ================ 44814.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44815 LDB: Largest compute 145 load 0.043207 is 14.4% of average load 0.300972 LDB: Average compute 0.010257 is 3.4% of average load 0.300972 LDB: TIME 44815 LOAD: AVG 0.300972 MAX 0.324418 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44815 LOAD: AVG 0.300972 MAX 0.324418 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44815 LOAD: AVG 0.300972 MAX 0.317521 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44815 LDB: =============== DONE WITH MIGRATION ================ 44815 Info: useSync: 1 useProxySync: 0 PRESSURE: 47757000 -533.172 -99.0693 157.575 -99.0693 166.354 -131.284 157.575 -131.284 -543.462 GPRESSURE: 47757000 -435.042 -219.351 50.4861 -75.8641 296.586 -99.6734 149.675 -108.504 -736.336 PRESSAVG: 47757000 56.3031 54.0184 -80.7129 54.0184 -11.2355 -50.6571 -80.7129 -50.6571 22.6302 GPRESSAVG: 47757000 58.4873 53.1678 -81.657 53.0996 -11.2419 -48.9108 -79.0264 -49.0901 22.6254 TIMING: 47757000 CPU: 44815.2, 0.00847135/step Wall: 44815.2, 0.00847135/step, 5.27812 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47757000 1839.3113 10421.2329 6902.9459 84.7256 -67790.1900 -648.8538 0.0000 0.0000 21665.5140 -27525.3140 306.2136 -49190.8280 -27358.9753 309.0781 -303.4265 -291.5976 311233.2955 22.5659 23.2903 PRESSURE: 47757500 -660.508 -104.53 133.238 -104.53 -241.918 -4.45795 133.238 -4.45795 -24.7747 GPRESSURE: 47757500 -547.57 70.0179 171.115 -276.361 -336.267 -0.100588 -168.441 113.767 -14.4107 PRESSAVG: 47757500 -3.39197 3.46507 -99.4504 3.46507 5.33935 11.7692 -99.4504 11.7692 -3.40377 GPRESSAVG: 47757500 -5.08271 4.23195 -98.3303 7.51422 4.3542 11.7846 -101.495 10.7111 -4.62268 TIMING: 47757500 CPU: 44819.4, 0.00843829/step Wall: 44819.4, 0.00843828/step, 5.25635 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47757500 1850.6781 10312.9015 6964.9336 81.2957 -67482.8961 -859.1714 0.0000 0.0000 21757.2175 -27375.0410 307.5097 -49132.2586 -27203.9482 309.0659 -309.0670 -299.4157 310076.0472 -0.4855 -1.7837 PRESSURE: 47758000 -108.359 -398.391 -49.8858 -398.391 -491.478 79.7993 -49.8858 79.7993 -63.6071 GPRESSURE: 47758000 -78.6251 -525.699 20.7819 -253.284 -577.8 -96.9943 51.6044 -8.97194 -22.5989 PRESSAVG: 47758000 -35.336 -4.53704 -19.9042 -4.53704 38.922 1.19516 -19.9042 1.19516 -11.3217 GPRESSAVG: 47758000 -35.9627 -4.32509 -19.9209 -3.44096 38.1329 0.759764 -20.1341 2.05197 -12.9912 TIMING: 47758000 CPU: 44823.6, 0.00842406/step Wall: 44823.6, 0.00842407/step, 5.24632 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47758000 1859.8926 10378.2615 6878.6640 81.1389 -67686.8405 -753.5864 0.0000 0.0000 21995.7975 -27246.6724 310.8817 -49242.4700 -27075.3448 309.9486 -221.1480 -226.3412 309831.2887 -2.5785 -3.6070 LDB: ============= START OF LOAD BALANCING ============== 44828.2 LDB: ============== END OF LOAD BALANCING =============== 44828.2 LDB: =============== DONE WITH MIGRATION ================ 44828.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44828.5 LDB: Largest compute 145 load 0.044157 is 14.7% of average load 0.300854 LDB: Average compute 0.010248 is 3.4% of average load 0.300854 LDB: TIME 44828.5 LOAD: AVG 0.300854 MAX 0.322676 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44828.5 LOAD: AVG 0.300854 MAX 0.322676 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44828.5 LOAD: AVG 0.300854 MAX 0.317382 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44828.5 LDB: =============== DONE WITH MIGRATION ================ 44828.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47758500 -141.378 26.9804 -477.858 26.9804 275.587 -266.174 -477.858 -266.174 233.383 GPRESSURE: 47758500 -169.643 52.3368 -428.305 141.691 269.061 -238.846 -617.584 -225.553 344.691 PRESSAVG: 47758500 0.527151 -30.5045 19.6608 -30.5045 11.4552 11.0669 19.6608 11.0669 1.70285 GPRESSAVG: 47758500 0.871314 -33.3195 20.4561 -29.1492 10.2314 11.7514 17.782 9.82829 0.730672 TIMING: 47758500 CPU: 44827.9, 0.00851718/step Wall: 44827.9, 0.00851718/step, 5.30313 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47758500 1852.1401 10292.3760 6885.5988 79.0609 -67701.0829 -716.0139 0.0000 0.0000 21929.8038 -27378.1171 309.9490 -49307.9209 -27201.9345 310.0563 122.5307 148.0364 309870.3663 4.5617 3.9445 PRESSURE: 47759000 83.7775 -24.5241 5.61511 -24.5241 -116.547 -443.87 5.61511 -443.87 1013.23 GPRESSURE: 47759000 282.262 110.481 -104.959 41.9451 -99.9389 -542.801 -101.554 -218.618 913.658 PRESSAVG: 47759000 32.41 33.5534 -16.8548 33.5534 -0.596015 -0.991327 -16.8548 -0.991327 -19.201 GPRESSAVG: 47759000 31.1797 30.9675 -17.1722 33.7501 2.54679 -1.35065 -19.3632 0.722034 -18.8623 TIMING: 47759000 CPU: 44832.1, 0.00844256/step Wall: 44832.1, 0.00844257/step, 5.2555 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47759000 1811.7905 10321.7976 6890.7459 75.8178 -67799.6014 -569.8184 0.0000 0.0000 21865.6153 -27403.6526 309.0418 -49269.2679 -27246.5925 309.6228 326.8191 365.3269 310488.4798 4.2043 4.9547 PRESSURE: 47759500 -1044.92 -94.7336 137.159 -94.7336 -49.5347 100.124 137.159 100.124 -650.853 GPRESSURE: 47759500 -903.23 -42.6763 33.1689 118.558 -174.571 175.784 98.4642 -58.4931 -681.868 PRESSAVG: 47759500 40.8975 10.6428 52.1129 10.6428 30.8121 4.0818 52.1129 4.0818 -31.5728 GPRESSAVG: 47759500 41.6099 10.5186 50.48 10.7741 31.0497 4.71646 54.9125 5.56526 -30.7298 TIMING: 47759500 CPU: 44836.3, 0.00841099/step Wall: 44836.3, 0.00841099/step, 5.23468 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47759500 1895.5430 10449.0850 6881.0660 89.3606 -67810.0030 -697.8587 0.0000 0.0000 21956.3556 -27236.4515 310.3243 -49192.8071 -27059.2923 310.4670 -581.7678 -586.5561 310233.5035 13.3789 13.9766 LDB: ============= START OF LOAD BALANCING ============== 44841.7 LDB: ============== END OF LOAD BALANCING =============== 44841.7 LDB: =============== DONE WITH MIGRATION ================ 44841.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44842 LDB: Largest compute 89 load 0.043125 is 14.3% of average load 0.301548 LDB: Average compute 0.010281 is 3.4% of average load 0.301548 LDB: TIME 44842 LOAD: AVG 0.301548 MAX 0.331446 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44842 LOAD: AVG 0.301548 MAX 0.331446 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44842 LOAD: AVG 0.301548 MAX 0.317552 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44842 LDB: =============== DONE WITH MIGRATION ================ 44842 Info: useSync: 1 useProxySync: 0 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 610.776 115.574 -61.0502 115.574 -69.1392 183.411 -61.0502 183.411 -104.697 GPRESSURE: 47760000 538.199 -124.656 -11.7027 -90.984 102.539 177.511 -248.786 69.6447 -154.409 PRESSAVG: 47760000 55.094 22.1021 -8.40943 22.1021 -27.7271 22.775 -8.40943 22.775 1.89906 GPRESSAVG: 47760000 52.5779 20.3628 -8.74014 20.7399 -26.7178 22.5724 -8.19568 22.3609 -1.26922 TIMING: 47760000 CPU: 44840.6, 0.00862/step Wall: 44840.6, 0.00862/step, 5.36356 hours remaining, 3875.500000 MB of memory 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 1890.5295 10378.8097 6866.1548 74.1367 -67475.9520 -820.7040 0.0000 0.0000 21847.4317 -27239.5937 308.7848 -49087.0254 -27073.4007 311.1540 145.6468 162.1095 310099.9130 9.7553 8.1970 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47760000 PRESSURE: 47760500 264.683 77.6529 -118.347 77.6529 -391.215 115.396 -118.347 115.396 388.496 GPRESSURE: 47760500 356.401 195.148 -138.001 99.5187 -294.065 4.75252 84.7157 133.758 232.231 PRESSAVG: 47760500 -10.4116 6.72879 7.44095 6.72879 -53.8072 55.3223 7.44095 55.3223 5.95871 GPRESSAVG: 47760500 -10.3268 6.19366 8.71759 9.28869 -54.3229 54.7113 7.15136 57.1469 6.72352 TIMING: 47760500 CPU: 44844.8, 0.00839327/step Wall: 44844.8, 0.00839327/step, 5.22131 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47760500 1878.2318 10390.0380 6864.9626 88.9415 -67659.2002 -755.0985 0.0000 0.0000 21737.6728 -27454.4520 307.2335 -49192.1248 -27287.6400 309.4797 87.3213 98.1889 310807.7280 -19.4200 -19.3087 PRESSURE: 47761000 -34.3537 113.671 -99.2843 113.671 62.8333 223.22 -99.2843 223.22 397.173 GPRESSURE: 47761000 -122.544 8.27188 -103.208 -72.7721 47.5458 187.081 187.393 116.27 503.752 PRESSAVG: 47761000 55.6508 20.8088 -15.2266 20.8088 -19.2105 5.97341 -15.2266 5.97341 4.33047 GPRESSAVG: 47761000 57.5752 20.6584 -15.8896 19.2462 -18.0507 4.50623 -14.2529 4.62536 4.80222 TIMING: 47761000 CPU: 44849.1, 0.00845595/step Wall: 44849.1, 0.00845595/step, 5.25913 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47761000 1872.0758 10378.8148 6910.6995 80.0353 -68088.9946 -539.0754 0.0000 0.0000 21814.5142 -27571.9304 308.3195 -49386.4446 -27409.5787 309.6268 141.8843 142.9178 309365.3866 13.5902 14.7756 PRESSURE: 47761500 -388.522 502.552 176.065 502.552 89.5528 343.678 176.065 343.678 40.1378 GPRESSURE: 47761500 -419.686 406.136 228.977 490.064 108.384 505.816 170.33 179.548 50.7663 PRESSAVG: 47761500 -18.2419 9.87292 -50.0597 9.87292 18.4837 46.6386 -50.0597 46.6386 7.22672 GPRESSAVG: 47761500 -19.9964 10.3983 -51.9275 8.22729 18.726 47.9907 -50.4414 47.2951 6.61363 TIMING: 47761500 CPU: 44853.3, 0.00843142/step Wall: 44853.3, 0.00843142/step, 5.2427 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47761500 1840.4379 10425.6498 6876.1917 83.8795 -67858.6095 -872.5410 0.0000 0.0000 21852.4199 -27652.5718 308.8553 -49504.9917 -27479.1633 309.4703 -86.2771 -86.8453 310139.1717 2.4895 1.7811 LDB: ============= START OF LOAD BALANCING ============== 44855.2 LDB: ============== END OF LOAD BALANCING =============== 44855.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44855.2 LDB: ============= START OF LOAD BALANCING ============== 44855.6 LDB: Largest compute 145 load 0.045399 is 15.0% of average load 0.301905 LDB: Average compute 0.010279 is 3.4% of average load 0.301905 LDB: TIME 44855.6 LOAD: AVG 0.301905 MAX 0.337177 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44855.6 LOAD: AVG 0.301905 MAX 0.337177 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44855.6 LOAD: AVG 0.301905 MAX 0.318442 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44855.6 LDB: =============== DONE WITH MIGRATION ================ 44855.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47762000 197.632 -185.701 20.5638 -185.701 85.2795 200.368 20.5638 200.368 -224.132 GPRESSURE: 47762000 330.119 -246.731 -59.6211 -392.148 -33.8395 320.983 21.0917 220.78 -167.119 PRESSAVG: 47762000 49.7994 38.9742 -24.0267 38.9742 1.86219 4.85388 -24.0267 4.85388 40.2517 GPRESSAVG: 47762000 50.5586 40.0317 -22.9598 38.5972 1.1419 4.12741 -23.081 5.53436 41.2023 TIMING: 47762000 CPU: 44857.5, 0.00849711/step Wall: 44857.5, 0.00849711/step, 5.28237 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47762000 1880.8136 10329.3182 6881.2641 83.4740 -68219.6540 -531.4874 0.0000 0.0000 22055.7528 -27520.5187 311.7291 -49576.2716 -27346.2400 308.3871 19.5932 43.0534 310724.2978 30.6378 30.9676 PRESSURE: 47762500 439.835 -264.008 -378.001 -264.008 12.7645 80.7242 -378.001 80.7242 -183.153 GPRESSURE: 47762500 430.349 -179.148 -321.012 -474.013 -52.8701 298.592 -449.878 225.38 -18.2842 PRESSAVG: 47762500 52.8684 -41.3667 8.61163 -41.3667 -52.9294 57.3148 8.61163 57.3148 -5.24518 GPRESSAVG: 47762500 52.3912 -40.7148 6.74621 -40.9357 -52.7746 58.7664 10.7331 58.1289 -5.92529 TIMING: 47762500 CPU: 44861.8, 0.00852042/step Wall: 44861.8, 0.00852042/step, 5.29568 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47762500 1872.8178 10329.5185 6823.5680 95.4720 -68087.3159 -319.5806 0.0000 0.0000 21862.4826 -27423.0376 308.9975 -49285.5202 -27249.6625 308.6561 89.8156 119.7314 310581.4166 -1.7687 -2.1029 PRESSURE: 47763000 -227.198 -61.9689 196.017 -61.9689 -442.688 94.3816 196.017 94.3816 -252.569 GPRESSURE: 47763000 -285.475 -63.4729 128.576 -82.7774 -434.474 -71.3509 130.619 110.707 -207.991 PRESSAVG: 47763000 2.69117 -68.5701 -34.9484 -68.5701 -39.9669 -14.6663 -34.9484 -14.6663 -8.9068 GPRESSAVG: 47763000 1.20931 -66.1121 -35.4221 -70.5847 -39.9029 -14.3966 -35.2298 -15.4674 -10.4487 TIMING: 47763000 CPU: 44866, 0.00841097/step Wall: 44866, 0.00841097/step, 5.22649 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47763000 1915.0194 10259.1189 6862.9025 76.3559 -67779.2217 -788.6505 0.0000 0.0000 21788.5905 -27665.8851 307.9531 -49454.4755 -27498.2920 308.7007 -307.4848 -309.3133 310937.0235 -15.3942 -16.3808 LDB: ============= START OF LOAD BALANCING ============== 44868.8 LDB: ============== END OF LOAD BALANCING =============== 44868.8 LDB: =============== DONE WITH MIGRATION ================ 44868.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44869.1 LDB: Largest compute 388 load 0.042078 is 14.0% of average load 0.300708 LDB: Average compute 0.010257 is 3.4% of average load 0.300708 LDB: TIME 44869.1 LOAD: AVG 0.300708 MAX 0.325399 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44869.1 LOAD: AVG 0.300708 MAX 0.325399 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44869.1 LOAD: AVG 0.300708 MAX 0.317201 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44869.1 LDB: =============== DONE WITH MIGRATION ================ 44869.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47763500 -729.266 -51.3684 -303.777 -51.3684 -71.0478 -121.386 -303.777 -121.386 -331.615 GPRESSURE: 47763500 -644.808 -235.552 -190.078 -63.142 -228.372 -98.276 -181.016 -105.667 -207.146 PRESSAVG: 47763500 -1.66961 -28.4915 -44.4357 -28.4915 15.4913 -43.3226 -44.4357 -43.3226 -21.5863 GPRESSAVG: 47763500 -1.04507 -29.2443 -42.5957 -28.281 14.9417 -43.8748 -43.8926 -44.6028 -20.7963 TIMING: 47763500 CPU: 44870.2, 0.00844431/step Wall: 44870.2, 0.00844431/step, 5.24603 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47763500 1845.9457 10373.5443 6861.6000 85.7334 -67611.1544 -735.3987 0.0000 0.0000 21734.3294 -27445.4002 307.1862 -49179.7296 -27274.1454 308.9642 -377.3096 -360.1085 310410.9489 -2.5882 -2.2999 PRESSURE: 47764000 -292.337 68.7979 -204.437 68.7979 -338.028 128.925 -204.437 128.925 6.39964 GPRESSURE: 47764000 -315.753 -141.132 -256.409 -39.9937 -310.557 171.967 -295.557 207.635 20.1331 PRESSAVG: 47764000 -23.545 -67.2323 -66.3258 -67.2323 -30.852 -13.6253 -66.3258 -13.6253 17.8249 GPRESSAVG: 47764000 -24.1433 -67.2291 -65.217 -67.8528 -31.6128 -12.699 -67.7538 -16.8734 18.0691 TIMING: 47764000 CPU: 44874.4, 0.00845654/step Wall: 44874.4, 0.00845654/step, 5.25245 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47764000 1836.3318 10311.7678 6918.9476 87.8904 -68114.3180 -487.9746 0.0000 0.0000 21936.2376 -27511.1175 310.0399 -49447.3551 -27341.2370 309.5728 -207.9884 -202.0589 310846.3916 -12.1907 -12.5623 PRESSURE: 47764500 216.333 63.7276 518.764 63.7276 -186.868 -339.81 518.764 -339.81 -19.4842 GPRESSURE: 47764500 150.161 240.173 486.63 36.0027 -172.245 -211.165 525.672 -221.676 134.458 PRESSAVG: 47764500 24.0658 -29.2005 -5.54174 -29.2005 -45.5667 -70.3103 -5.54174 -70.3103 39.4361 GPRESSAVG: 47764500 27.2568 -27.6706 -5.50622 -30.7762 -45.1766 -69.6311 -2.17933 -68.102 38.7756 TIMING: 47764500 CPU: 44878.6, 0.00842703/step Wall: 44878.6, 0.00842703/step, 5.23295 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47764500 1871.6762 10401.5307 6879.5417 86.2427 -67807.9112 -776.0585 0.0000 0.0000 21880.6247 -27464.3537 309.2539 -49344.9784 -27286.7591 309.4040 3.3270 37.4583 310540.8986 5.9784 6.9519 LDB: ============= START OF LOAD BALANCING ============== 44882.3 LDB: ============== END OF LOAD BALANCING =============== 44882.3 LDB: =============== DONE WITH MIGRATION ================ 44882.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44882.6 LDB: Largest compute 145 load 0.044675 is 14.8% of average load 0.300962 LDB: Average compute 0.010277 is 3.4% of average load 0.300962 LDB: TIME 44882.6 LOAD: AVG 0.300962 MAX 0.323357 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44882.6 LOAD: AVG 0.300962 MAX 0.323357 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44882.7 LOAD: AVG 0.300962 MAX 0.317363 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44882.7 LDB: =============== DONE WITH MIGRATION ================ 44882.7 Info: useSync: 1 useProxySync: 0 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 -108.162 260.385 -120.178 260.385 -111.107 -108.659 -120.178 -108.659 546.629 GPRESSURE: 47765000 43.5616 135.023 -251.737 160.388 -100.159 -4.39241 -190.17 -125.114 398.027 PRESSAVG: 47765000 34.041 -63.0235 -48.9249 -63.0235 -103.703 -29.5701 -48.9249 -29.5701 -9.92439 GPRESSAVG: 47765000 33.1243 -62.6358 -50.59 -63.5928 -102.443 -27.8087 -48.5276 -30.9276 -10.1026 TIMING: 47765000 CPU: 44882.9, 0.00848654/step Wall: 44882.9, 0.00848654/step, 5.26873 hours remaining, 3875.500000 MB of memory 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 1890.3409 10350.9454 6896.7821 74.7868 -67608.6870 -652.7400 0.0000 0.0000 21893.6836 -27154.8882 309.4385 -49048.5718 -26975.9749 310.4047 109.1203 113.8099 311291.8433 -26.5287 -26.4738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47765000 PRESSURE: 47765500 405.063 225.048 200.354 225.048 -281.658 -181.289 200.354 -181.289 1097.23 GPRESSURE: 47765500 436.383 106.972 150.533 198.019 -213.958 -292.182 109.666 -50.6406 1034.64 PRESSAVG: 47765500 46.3375 1.25279 50.7428 1.25279 -61.2992 -8.42447 50.7428 -8.42447 -22.8021 GPRESSAVG: 47765500 46.5435 1.44931 50.9816 -0.456525 -60.5194 -9.61841 48.2422 -9.27477 -23.4324 TIMING: 47765500 CPU: 44887.1, 0.00842745/step Wall: 44887.1, 0.00842745/step, 5.23087 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47765500 1865.5952 10415.0693 6905.2454 86.3923 -67923.5813 -410.4593 0.0000 0.0000 22026.4632 -27035.2752 311.3152 -49061.7384 -26871.5923 310.8479 406.8792 419.0202 311296.6132 -12.5879 -12.4694 PRESSURE: 47766000 205.753 -59.4615 103.49 -59.4615 98.4442 -135.045 103.49 -135.045 491.84 GPRESSURE: 47766000 212.464 56.0666 246.811 -201.867 244.457 87.3147 199 -156.831 411.947 PRESSAVG: 47766000 44.2034 16.7986 49.8444 16.7986 -62.6205 -51.5045 49.8444 -51.5045 -0.736448 GPRESSAVG: 47766000 43.6286 16.5926 49.7965 19.5581 -59.0347 -50.8733 54.0263 -51.9367 -2.29374 TIMING: 47766000 CPU: 44891.3, 0.00846446/step Wall: 44891.3, 0.00846446/step, 5.25267 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47766000 1877.1322 10361.4340 6916.9682 78.6373 -67831.7069 -391.1832 0.0000 0.0000 22005.0108 -26983.7076 311.0120 -48988.7184 -26810.3871 312.2798 265.3459 289.6229 310732.4017 -6.3845 -5.8999 LDB: ============= START OF LOAD BALANCING ============== 44895.8 LDB: ============== END OF LOAD BALANCING =============== 44895.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44895.8 LDB: ============= START OF LOAD BALANCING ============== 44896.2 LDB: Largest compute 1150 load 0.041098 is 13.7% of average load 0.299566 LDB: Average compute 0.010243 is 3.4% of average load 0.299566 LDB: TIME 44896.2 LOAD: AVG 0.299566 MAX 0.3225 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44896.2 LOAD: AVG 0.299566 MAX 0.3225 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44896.2 LOAD: AVG 0.299566 MAX 0.316033 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44896.2 LDB: =============== DONE WITH MIGRATION ================ 44896.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47766500 -121.06 27.8359 218.433 27.8359 293.929 232.241 218.433 232.241 687.149 GPRESSURE: 47766500 -168.297 -11.9736 204.986 19.8884 492.854 173.118 -11.5489 78.6911 603.059 PRESSAVG: 47766500 89.9057 -5.11579 0.921558 -5.11579 -93.6073 -1.57237 0.921558 -1.57237 0.978824 GPRESSAVG: 47766500 88.1981 -4.88033 -0.310623 -5.72432 -91.8318 -0.949892 1.74826 0.536327 1.31861 TIMING: 47766500 CPU: 44895.6, 0.00846821/step Wall: 44895.6, 0.00846821/step, 5.25382 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47766500 1866.9495 10352.8449 6876.5562 81.0977 -67908.8023 -537.3929 0.0000 0.0000 21942.2344 -27326.5125 310.1247 -49268.7469 -27152.8412 310.2419 286.6726 309.2052 311109.9021 -0.9076 -0.7717 PRESSURE: 47767000 754.181 211.828 234.198 211.828 -205.618 184.172 234.198 184.172 11.2856 GPRESSURE: 47767000 713.053 201.215 126.722 191.979 -89.6344 -44.2389 215.319 168.098 -15.8032 PRESSAVG: 47767000 104.651 28.5646 -28.3152 28.5646 -51.6951 -40.2075 -28.3152 -40.2075 -20.1597 GPRESSAVG: 47767000 105.176 28.4067 -29.0935 26.5468 -53.1361 -40.5798 -29.6662 -40.8464 -19.4174 TIMING: 47767000 CPU: 44899.8, 0.00845683/step Wall: 44899.8, 0.00845683/step, 5.24559 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47767000 1867.8157 10279.8478 6914.5186 80.5370 -67779.5344 -643.2583 0.0000 0.0000 21968.2744 -27311.7991 310.4927 -49280.0735 -27136.8888 308.9711 186.6162 202.5385 310466.0924 10.9322 10.8741 PRESSURE: 47767500 568.721 -81.261 38.9329 -81.261 275.674 27.1009 38.9329 27.1009 305.987 GPRESSURE: 47767500 673.456 -144.368 -44.3531 -230.771 386.415 -42.6946 -134.654 -44.1859 204.452 PRESSAVG: 47767500 7.71933 -23.938 -1.81797 -23.938 -35.2944 -4.57437 -1.81797 -4.57437 20.1636 GPRESSAVG: 47767500 10.5761 -24.43 -1.31415 -22.1103 -36.7737 -4.73095 -1.09835 -8.13456 19.6119 TIMING: 47767500 CPU: 44904, 0.00847125/step Wall: 44904, 0.00847125/step, 5.25335 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47767500 1863.6651 10314.7521 6870.0207 83.7660 -68135.8606 -390.3106 0.0000 0.0000 22204.6276 -27189.3397 313.8333 -49393.9673 -27021.6900 309.9320 383.4604 421.4408 310754.7139 -2.4705 -2.1952 LDB: ============= START OF LOAD BALANCING ============== 44909.4 LDB: ============== END OF LOAD BALANCING =============== 44909.4 LDB: =============== DONE WITH MIGRATION ================ 44909.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44909.7 LDB: Largest compute 103 load 0.042331 is 14.1% of average load 0.299633 LDB: Average compute 0.010262 is 3.4% of average load 0.299633 LDB: TIME 44909.7 LOAD: AVG 0.299633 MAX 0.320557 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44909.7 LOAD: AVG 0.299633 MAX 0.320557 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44909.7 LOAD: AVG 0.299633 MAX 0.315834 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44909.7 LDB: =============== DONE WITH MIGRATION ================ 44909.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47768000 -85.3218 -107.011 143.802 -107.011 -1137.61 17.7619 143.802 17.7619 14.4277 GPRESSURE: 47768000 -65.7277 -155.259 147.091 -5.26657 -1046.83 132.529 97.7107 -79.5708 -2.02843 PRESSAVG: 47768000 82.5456 24.6082 32.9958 24.6082 -32.7634 -77.8602 32.9958 -77.8602 -2.98854 GPRESSAVG: 47768000 81.8342 24.3878 33.0889 23.1003 -31.6783 -78.9822 35.3879 -76.7716 -1.77091 TIMING: 47768000 CPU: 44908.3, 0.00843187/step Wall: 44908.3, 0.00843188/step, 5.22776 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47768000 1850.2800 10202.2830 6882.9138 75.4601 -67942.0735 -619.4131 0.0000 0.0000 22215.6772 -27334.8726 313.9894 -49550.5498 -27150.4080 310.7350 -402.8357 -371.5289 310743.8183 15.5979 16.1283 PRESSURE: 47768500 -681.048 -603.83 -304.19 -603.83 -480.43 -210.657 -304.19 -210.657 219.413 GPRESSURE: 47768500 -475.384 -683.307 -246.105 -595.536 -438.566 -13.9912 -225.782 -186.848 8.4708 PRESSAVG: 47768500 40.9013 -24.2944 35.5042 -24.2944 -63.6382 55.0546 35.5042 55.0546 2.89565 GPRESSAVG: 47768500 38.6545 -24.4065 36.0027 -24.2808 -63.4392 53.5399 34.831 53.6313 2.30628 TIMING: 47768500 CPU: 44912.4, 0.00839532/step Wall: 44912.4, 0.00839532/step, 5.20393 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47768500 1824.6631 10424.7935 6884.0818 74.9547 -67926.7972 -637.7818 0.0000 0.0000 21744.7462 -27611.3397 307.3335 -49356.0859 -27438.8164 309.2684 -314.0218 -301.8264 312058.0367 -6.6137 -7.4928 PRESSURE: 47769000 -29.4258 -146.121 -294.921 -146.121 142.977 -196.56 -294.921 -196.56 10.0105 GPRESSURE: 47769000 87.2166 -253.669 -135.553 -221.931 164.409 -292.825 -120.635 -91.6554 -44.8951 PRESSAVG: 47769000 62.1861 64.8514 33.5361 64.8514 -40.2498 15.2137 33.5361 15.2137 -15.4583 GPRESSAVG: 47769000 63.2068 65.8745 34.1308 65.7307 -41.4124 15.618 31.5767 15.7933 -16.7222 TIMING: 47769000 CPU: 44916.7, 0.00844552/step Wall: 44916.7, 0.00844552/step, 5.23388 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47769000 1875.1299 10275.3156 6858.7124 91.8016 -67785.4169 -559.8230 0.0000 0.0000 21920.3755 -27323.9049 309.8157 -49244.2804 -27147.9933 309.2678 41.1872 68.9103 311640.1340 2.1593 1.6907 PRESSURE: 47769500 -577.692 -119.832 74.4502 -119.832 32.4194 -147.528 74.4502 -147.528 114.951 GPRESSURE: 47769500 -428.18 -237.395 99.0099 -52.9803 -71.9042 -215.148 27.0975 -36.8955 67.9663 PRESSAVG: 47769500 -15.0711 -3.34432 -28.9589 -3.34432 47.6175 -26.0921 -28.9589 -26.0921 -11.2848 GPRESSAVG: 47769500 -14.5715 -1.9898 -26.1878 -4.80605 46.873 -24.4925 -29.735 -26.9361 -10.6306 TIMING: 47769500 CPU: 44920.9, 0.0084324/step Wall: 44920.9, 0.0084324/step, 5.22458 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47769500 1831.4446 10296.9239 6899.1843 82.1012 -67754.9693 -645.3261 0.0000 0.0000 21858.8284 -27431.8130 308.9459 -49290.6414 -27257.1926 309.7356 -143.4404 -144.0394 310745.6447 7.0872 7.2236 LDB: ============= START OF LOAD BALANCING ============== 44922.9 LDB: ============== END OF LOAD BALANCING =============== 44922.9 LDB: =============== DONE WITH MIGRATION ================ 44922.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44923.2 LDB: Largest compute 145 load 0.044902 is 15.0% of average load 0.299992 LDB: Average compute 0.010259 is 3.4% of average load 0.299992 LDB: TIME 44923.2 LOAD: AVG 0.299992 MAX 0.322368 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44923.2 LOAD: AVG 0.299992 MAX 0.322368 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44923.2 LOAD: AVG 0.299992 MAX 0.316263 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44923.2 LDB: =============== DONE WITH MIGRATION ================ 44923.2 Info: useSync: 1 useProxySync: 0 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 -176.25 529.068 319.024 529.068 123.181 -297.181 319.024 -297.181 538.614 GPRESSURE: 47770000 -130.01 438.97 253.55 639.098 115.886 -351.263 297.854 -462.126 441.889 PRESSAVG: 47770000 76.8436 -1.76451 -12.9164 -1.76451 -30.3244 -47.7723 -12.9164 -47.7723 5.3923 GPRESSAVG: 47770000 76.4551 -3.02957 -14.3745 -3.47913 -30.3632 -50.6266 -11.5808 -46.5846 4.68781 TIMING: 47770000 CPU: 44925.2, 0.00858292/step Wall: 44925.2, 0.00858292/step, 5.31664 hours remaining, 3875.500000 MB of memory 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 1828.3879 10337.3541 6867.3247 78.5787 -67977.8543 -612.2622 0.0000 0.0000 21940.7756 -27537.6955 310.1041 -49478.4711 -27364.6486 309.0376 161.8480 142.5884 309945.4902 17.3039 16.9266 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47770000 PRESSURE: 47770500 -332.09 495.472 -241.999 495.472 -75.6215 41.5257 -241.999 41.5257 255.118 GPRESSURE: 47770500 -274.791 542.629 -194.251 276.029 69.2923 328.847 -442.223 195.256 41.8887 PRESSAVG: 47770500 128.413 70.779 -7.88122 70.779 -99.0553 -7.72423 -7.88122 -7.72423 -12.6046 GPRESSAVG: 47770500 130.963 70.9716 -7.52502 71.1418 -99.7673 -6.58278 -7.58176 -10.4267 -13.8903 TIMING: 47770500 CPU: 44929.5, 0.00857025/step Wall: 44929.5, 0.00857025/step, 5.30761 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47770500 1872.3065 10440.3740 6897.8006 92.9947 -67908.7871 -643.1164 0.0000 0.0000 21874.0464 -27374.3813 309.1609 -49248.4277 -27210.1302 309.9872 -50.8646 -54.5368 309945.9744 5.5843 5.7685 PRESSURE: 47771000 274.446 44.8593 384.688 44.8593 193.222 512.344 384.688 512.344 443.241 GPRESSURE: 47771000 321.167 -28.4464 215.69 83.9419 116.234 388.748 109.743 406.718 440.877 PRESSAVG: 47771000 9.94794 2.40233 -3.32346 2.40233 -1.9587 15.2664 -3.32346 15.2664 19.7638 GPRESSAVG: 47771000 8.3627 3.22493 -5.2808 1.183 -1.25077 13.3061 -3.82635 16.0002 20.084 TIMING: 47771000 CPU: 44933.7, 0.0084478/step Wall: 44933.7, 0.0084478/step, 5.2306 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47771000 1841.6069 10378.7350 6935.9153 78.3002 -67621.1359 -613.4378 0.0000 0.0000 21966.1284 -27033.8878 310.4624 -49000.0162 -26862.6262 310.7072 303.6363 292.7592 310347.1483 9.2510 9.0653 LDB: ============= START OF LOAD BALANCING ============== 44936.5 LDB: ============== END OF LOAD BALANCING =============== 44936.5 LDB: =============== DONE WITH MIGRATION ================ 44936.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44936.8 LDB: Largest compute 145 load 0.042428 is 14.1% of average load 0.301086 LDB: Average compute 0.010279 is 3.4% of average load 0.301086 LDB: TIME 44936.8 LOAD: AVG 0.301086 MAX 0.321506 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44936.8 LOAD: AVG 0.301086 MAX 0.321506 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44936.8 LOAD: AVG 0.301086 MAX 0.317513 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44936.9 LDB: =============== DONE WITH MIGRATION ================ 44936.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47771500 -354.492 381.36 152.442 381.36 -801.326 403.851 152.442 403.851 -325.789 GPRESSURE: 47771500 -153.424 342.708 -46.5182 244.282 -827.519 313.386 -32.5709 423.068 -408.343 PRESSAVG: 47771500 30.5924 -20.6343 -1.96554 -20.6343 -54.2806 58.5326 -1.96554 58.5326 9.88606 GPRESSAVG: 47771500 31.2212 -20.146 -3.61579 -19.6969 -54.2856 56.174 -1.44706 58.3196 10.1081 TIMING: 47771500 CPU: 44937.9, 0.0084933/step Wall: 44937.9, 0.0084933/step, 5.25759 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47771500 1927.6563 10414.5839 6826.2619 75.4731 -67286.4967 -887.3646 0.0000 0.0000 21841.0806 -27088.8056 308.6950 -48929.8862 -26924.1612 311.1873 -493.8692 -463.0955 311410.3442 -4.6007 -4.3188 PRESSURE: 47772000 -54.5622 41.7707 -24.9921 41.7707 -167.128 151.411 -24.9921 151.411 -24.4456 GPRESSURE: 47772000 25.7001 -47.5137 -114.728 -100.918 -120.242 253.032 28.713 101.439 -125.344 PRESSAVG: 47772000 66.5042 20.8578 -9.43129 20.8578 -78.3928 -1.28583 -9.43129 -1.28583 20.8394 GPRESSAVG: 47772000 63.9483 21.4571 -10.346 20.3911 -76.1944 -0.703149 -10.4049 1.11621 21.376 TIMING: 47772000 CPU: 44942.2, 0.00844313/step Wall: 44942.2, 0.00844313/step, 5.22536 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47772000 1835.9489 10439.4252 6896.6273 80.6036 -67876.1088 -750.8969 0.0000 0.0000 21930.4797 -27443.9210 309.9586 -49374.4007 -27270.0168 310.2211 -82.0454 -73.2953 309785.5271 2.9836 3.0433 PRESSURE: 47772500 -15.1698 -236.619 -17.4257 -236.619 845.267 -29.3483 -17.4257 -29.3483 190.719 GPRESSURE: 47772500 59.5411 -141.929 -78.075 -423.944 756.478 -101.38 122.829 -46.3465 268.855 PRESSAVG: 47772500 61.532 22.348 -4.11524 22.348 -14.3703 -1.64002 -4.11524 -1.64002 -3.34057 GPRESSAVG: 47772500 60.8992 22.642 -3.07396 22.447 -14.9011 -1.94018 -3.98249 -3.13856 -2.55383 TIMING: 47772500 CPU: 44946.4, 0.008431/step Wall: 44946.4, 0.00843099/step, 5.21668 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47772500 1861.8523 10448.9953 6849.6324 95.5759 -67965.8131 -602.4211 0.0000 0.0000 22046.1122 -27266.0663 311.5929 -49312.1784 -27098.5268 309.7795 340.2723 361.6248 308111.6340 14.6070 14.4814 LDB: ============= START OF LOAD BALANCING ============== 44950 LDB: ============== END OF LOAD BALANCING =============== 44950 LDB: =============== DONE WITH MIGRATION ================ 44950 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44950.4 LDB: Largest compute 145 load 0.045863 is 15.2% of average load 0.300983 LDB: Average compute 0.010270 is 3.4% of average load 0.300983 LDB: TIME 44950.4 LOAD: AVG 0.300983 MAX 0.318524 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44950.4 LOAD: AVG 0.300983 MAX 0.318524 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44950.4 LOAD: AVG 0.300983 MAX 0.317132 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44950.4 LDB: =============== DONE WITH MIGRATION ================ 44950.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47773000 -55.5368 -285.019 100.893 -285.019 306.741 100.472 100.893 100.472 -363.594 GPRESSURE: 47773000 -13.3423 -292.568 206.117 -392.123 123.22 32.9979 7.37004 -54.857 -192.384 PRESSAVG: 47773000 12.6218 -100.133 -20.2083 -100.133 -20.2336 -61.5351 -20.2083 -61.5351 19.3351 GPRESSAVG: 47773000 12.7495 -101.247 -19.4515 -99.7845 -20.1808 -62.9913 -19.6192 -60.4948 19.5404 TIMING: 47773000 CPU: 44950.6, 0.00842564/step Wall: 44950.6, 0.00842565/step, 5.2122 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47773000 1837.1753 10503.7838 6892.0095 75.5448 -67985.8508 -661.1300 0.0000 0.0000 21676.2151 -27662.2523 306.3649 -49338.4675 -27495.2985 309.6650 -37.4633 -27.5023 310205.6429 3.9078 4.0364 PRESSURE: 47773500 -2.49072 45.3902 -302.351 45.3902 -206.107 41.0255 -302.351 41.0255 -148.107 GPRESSURE: 47773500 41.8098 2.67818 -278.781 -236.668 -157.933 160.638 -231.993 177.21 -177.367 PRESSAVG: 47773500 -15.9358 -3.99676 -50.4523 -3.99676 -4.18779 -18.387 -50.4523 -18.387 8.59321 GPRESSAVG: 47773500 -16.5678 -3.50165 -53.1165 -5.0087 -3.62004 -17.2405 -50.2042 -16.2501 9.21939 TIMING: 47773500 CPU: 44954.8, 0.00842061/step Wall: 44954.8, 0.00842061/step, 5.20791 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47773500 1881.6936 10434.0226 6866.7118 76.9479 -67948.8819 -386.8275 0.0000 0.0000 21877.1738 -27199.1598 309.2051 -49076.3336 -27040.1325 309.5699 -118.9015 -97.8300 311840.0604 -3.8435 -3.6561 PRESSURE: 47774000 -402.907 115.006 -130.468 115.006 225.992 -148.421 -130.468 -148.421 -350.673 GPRESSURE: 47774000 -360.811 189.878 -32.3791 124.39 164.769 -220.693 -188.289 -358.432 -332.136 PRESSAVG: 47774000 58.527 34.5493 -69.399 34.5493 -16.2156 -23.3695 -69.399 -23.3695 21.8309 GPRESSAVG: 47774000 58.7109 35.3383 -66.7276 34.3512 -18.4297 -25.4021 -73.0896 -25.8903 22.5918 TIMING: 47774000 CPU: 44959, 0.00842577/step Wall: 44959, 0.00842577/step, 5.20993 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47774000 1877.3109 10459.5189 6903.2632 73.1821 -67818.2820 -640.0022 0.0000 0.0000 22132.0839 -27012.9252 312.8080 -49145.0091 -26843.6774 311.4772 -175.8627 -176.0595 309240.8739 21.3808 20.9577 LDB: ============= START OF LOAD BALANCING ============== 44963.5 LDB: ============== END OF LOAD BALANCING =============== 44963.5 LDB: =============== DONE WITH MIGRATION ================ 44963.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44963.8 LDB: Largest compute 145 load 0.042700 is 14.3% of average load 0.299515 LDB: Average compute 0.010239 is 3.4% of average load 0.299515 LDB: TIME 44963.8 LOAD: AVG 0.299515 MAX 0.320951 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44963.8 LOAD: AVG 0.299515 MAX 0.320951 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44963.8 LOAD: AVG 0.299515 MAX 0.315976 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44963.8 LDB: =============== DONE WITH MIGRATION ================ 44963.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47774500 -428.358 -140.136 1.95138 -140.136 -458.866 524.706 1.95138 524.706 -865.418 GPRESSURE: 47774500 -408.929 -277.978 0.791391 -152.114 -528.86 329.821 -18.5744 411.236 -836.892 PRESSAVG: 47774500 -9.30147 4.22178 -35.8385 4.22178 -12.286 -20.9324 -35.8385 -20.9324 -21.1981 GPRESSAVG: 47774500 -8.12693 4.26331 -35.3457 2.10274 -12.9445 -20.7409 -35.7451 -20.1948 -21.5648 TIMING: 47774500 CPU: 44963.2, 0.00846306/step Wall: 44963.2, 0.00846306/step, 5.23182 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47774500 1917.6191 10397.4197 6886.5651 80.3565 -67574.2362 -878.6421 0.0000 0.0000 22061.8074 -27109.1103 311.8147 -49170.9177 -26931.7262 311.9602 -584.2138 -591.5602 310679.8632 -14.2619 -14.2121 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 -212.016 295.161 -138.923 295.161 -249.609 -157.447 -138.923 -157.447 -268.864 GPRESSURE: 47775000 -142.441 315.095 -113.909 522.574 -298.376 -312.507 -199.214 -335.197 -226.137 PRESSAVG: 47775000 -7.34797 11.876 -47.178 11.876 -22.1253 -27.0274 -47.178 -27.0274 -8.80368 GPRESSAVG: 47775000 -6.99034 12.2792 -47.6324 12.3894 -21.9939 -28.6167 -48.8069 -25.7638 -7.95287 TIMING: 47775000 CPU: 44967.5, 0.00852821/step Wall: 44967.5, 0.00852821/step, 5.27091 hours remaining, 3875.500000 MB of memory 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 1877.2830 10316.2426 6897.1350 72.5603 -67970.2550 -549.4301 0.0000 0.0000 21836.5483 -27519.9158 308.6310 -49356.4642 -27359.2592 309.7508 -243.4965 -222.3179 309894.5761 -12.7590 -12.3124 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47775000 PRESSURE: 47775500 -90.794 -44.2022 -153.24 -44.2022 -602.535 40.2932 -153.24 40.2932 -653.97 GPRESSURE: 47775500 -129.746 -148.529 -96.794 56.6209 -591.007 -140.916 -93.1601 6.1273 -566.321 PRESSAVG: 47775500 47.154 13.297 -36.5462 13.297 -15.5365 -37.8014 -36.5462 -37.8014 -5.49488 GPRESSAVG: 47775500 46.7846 11.5553 -36.5322 12.0632 -13.4567 -36.628 -36.7517 -37.2175 -6.23861 TIMING: 47775500 CPU: 44971.8, 0.00852469/step Wall: 44971.8, 0.00852469/step, 5.26755 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47775500 1875.7495 10411.7095 6835.1891 87.6785 -67691.1187 -749.2517 0.0000 0.0000 21941.5762 -27288.4676 310.1154 -49230.0438 -27121.9993 310.0882 -449.0996 -429.0248 310864.7892 8.7075 9.0297 LDB: ============= START OF LOAD BALANCING ============== 44977.1 LDB: ============== END OF LOAD BALANCING =============== 44977.1 LDB: =============== DONE WITH MIGRATION ================ 44977.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44977.5 LDB: Largest compute 145 load 0.042338 is 14.1% of average load 0.300273 LDB: Average compute 0.010265 is 3.4% of average load 0.300273 LDB: TIME 44977.5 LOAD: AVG 0.300273 MAX 0.328448 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44977.5 LOAD: AVG 0.300273 MAX 0.328448 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44977.5 LOAD: AVG 0.300273 MAX 0.316346 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44977.5 LDB: =============== DONE WITH MIGRATION ================ 44977.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47776000 -754.461 -216.316 -97.4285 -216.316 -274.291 -147.275 -97.4285 -147.275 -369.776 GPRESSURE: 47776000 -659.44 -228.568 -73.4424 -337.821 -348.95 -233.164 -74.5842 88.7872 -317.432 PRESSAVG: 47776000 18.9416 -21.1497 -1.02459 -21.1497 -23.1308 17.6701 -1.02459 17.6701 13.6613 GPRESSAVG: 47776000 20.1338 -20.5817 -2.84561 -23.4033 -21.5715 20.8791 -0.245494 18.2036 12.7717 TIMING: 47776000 CPU: 44976, 0.00851846/step Wall: 44976, 0.00851846/step, 5.26252 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47776000 1904.6496 10389.6030 6883.2613 83.9014 -67644.4770 -835.4442 0.0000 0.0000 21825.2818 -27393.2241 308.4717 -49218.5059 -27228.4099 310.4902 -466.1760 -441.9407 310780.5416 3.1574 3.7780 PRESSURE: 47776500 51.4717 -475.209 229.328 -475.209 34.0811 239.873 229.328 239.873 -519.15 GPRESSURE: 47776500 118.644 -461.64 182.116 -289.455 80.6917 266.65 157.023 369.603 -653.583 PRESSAVG: 47776500 46.8527 -76.0393 50.6139 -76.0393 17.2646 27.748 50.6139 27.748 12.2318 GPRESSAVG: 47776500 46.9849 -77.891 50.5686 -75.7698 17.5148 26.1551 50.2428 26.9359 10.6903 TIMING: 47776500 CPU: 44980.3, 0.00845789/step Wall: 44980.3, 0.00845789/step, 5.22392 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47776500 1855.5968 10288.3205 6855.0496 76.2506 -67964.4503 -551.7408 0.0000 0.0000 22040.2512 -27400.7225 311.5100 -49440.9736 -27225.6515 309.1376 -144.5325 -151.4160 311565.2864 25.4497 25.0633 PRESSURE: 47777000 -389.916 344.164 -175.96 344.164 -567.306 231.323 -175.96 231.323 -580.584 GPRESSURE: 47777000 -445.988 359.836 -122.306 333.018 -489.62 205.418 -132.408 213.517 -545.143 PRESSAVG: 47777000 45.2635 -26.8993 71.2441 -26.8993 -20.1705 64.0136 71.2441 64.0136 18.0603 GPRESSAVG: 47777000 44.6714 -24.8862 70.4196 -24.9639 -20.591 64.1657 70.4169 66.3891 18.2143 TIMING: 47777000 CPU: 44984.5, 0.00841231/step Wall: 44984.5, 0.00841231/step, 5.1946 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47777000 1875.6674 10329.1407 6897.6245 84.0711 -67571.8209 -841.6979 0.0000 0.0000 21805.9774 -27421.0375 308.1989 -49227.0150 -27255.6089 308.1104 -512.6017 -493.5838 310313.7664 14.3844 14.0982 PRESSURE: 47777500 849.828 -224.71 74.4344 -224.71 -109.219 55.9683 74.4344 55.9683 201.806 GPRESSURE: 47777500 800.019 -345.538 -104.341 -157.725 17.6983 78.2702 107.826 -52.7732 87.6465 PRESSAVG: 47777500 31.2048 -10.9643 26.2652 -10.9643 -4.29998 86.7477 26.2652 86.7477 -1.80229 GPRESSAVG: 47777500 32.4225 -11.4898 25.9942 -11.4991 -5.05069 88.4058 26.0172 85.4599 -1.35333 TIMING: 47777500 CPU: 44988.7, 0.00844547/step Wall: 44988.7, 0.00844547/step, 5.21391 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47777500 1855.1067 10381.7535 6895.1381 88.1207 -67587.5139 -671.3666 0.0000 0.0000 21853.2659 -27185.4957 308.8672 -49038.7616 -27009.2078 309.8679 314.1386 301.7878 310409.2010 8.3675 8.6728 LDB: ============= START OF LOAD BALANCING ============== 44990.7 LDB: ============== END OF LOAD BALANCING =============== 44990.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44990.7 LDB: ============= START OF LOAD BALANCING ============== 44991 LDB: Largest compute 145 load 0.042203 is 14.1% of average load 0.299842 LDB: Average compute 0.010258 is 3.4% of average load 0.299842 LDB: TIME 44991 LOAD: AVG 0.299842 MAX 0.328065 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 44991 LOAD: AVG 0.299842 MAX 0.328065 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 44991 LOAD: AVG 0.299842 MAX 0.316085 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 44991 LDB: =============== DONE WITH MIGRATION ================ 44991 Info: useSync: 1 useProxySync: 0 PRESSURE: 47778000 -127.411 391.856 -13.0916 391.856 19.1621 176.922 -13.0916 176.922 -221.29 GPRESSURE: 47778000 -114.984 220.005 -218.856 182.958 68.4313 95.6312 35.6277 5.7169 -208.669 PRESSAVG: 47778000 13.5053 -22.0334 50.6861 -22.0334 -14.6055 5.91145 50.6861 5.91145 -15.4843 GPRESSAVG: 47778000 13.8397 -20.1431 50.1061 -22.0244 -15.5179 5.504 51.9195 5.9832 -15.0164 TIMING: 47778000 CPU: 44992.9, 0.00844158/step Wall: 44992.9, 0.00844158/step, 5.21033 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47778000 1874.8075 10415.4562 6887.8559 94.0185 -67641.0193 -531.6429 0.0000 0.0000 22165.5307 -26734.9934 313.2807 -48900.5241 -26567.5275 311.4005 -109.8465 -85.0738 311652.3222 -5.5282 -5.5649 PRESSURE: 47778500 -51.5064 -327.601 -116.258 -327.601 -147.883 -413.893 -116.258 -413.893 40.5868 GPRESSURE: 47778500 83.0856 -241.048 -126.378 -269.939 -134.694 -504.922 -175.229 -262.217 -27.1626 PRESSAVG: 47778500 1.69276 4.57371 34.9451 4.57371 26.4869 13.3835 34.9451 13.3835 -9.39986 GPRESSAVG: 47778500 3.40203 4.5102 34.5997 2.28481 24.68 15.2201 34.0652 13.463 -8.63546 TIMING: 47778500 CPU: 44997.1, 0.00838681/step Wall: 44997.1, 0.00838681/step, 5.17536 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47778500 1914.5709 10425.9553 6937.3361 82.8467 -67616.6488 -698.2299 0.0000 0.0000 22137.3017 -26816.8679 312.8817 -48954.1696 -26647.5208 312.5103 -52.9343 -26.2570 311660.6279 6.2599 6.4822 PRESSURE: 47779000 -176.383 -46.9797 577.405 -46.9797 -512.822 -76.7945 577.405 -76.7945 -416.139 GPRESSURE: 47779000 -309.568 -225.219 562.379 -56.3534 -388.249 -44.7269 656.979 37.2861 -272.104 PRESSAVG: 47779000 -36.3875 -53.4379 -4.50105 -53.4379 68.637 -49.628 -4.50105 -49.628 2.76508 GPRESSAVG: 47779000 -34.07 -55.2809 -4.18926 -52.0228 66.9487 -48.6257 -3.1144 -48.4983 3.10138 TIMING: 47779000 CPU: 45001.3, 0.00839754/step Wall: 45001.3, 0.00839754/step, 5.18082 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47779000 1860.9295 10491.2303 6918.8092 76.8862 -67680.1462 -758.1087 0.0000 0.0000 22057.1260 -27033.2738 311.7485 -49090.3997 -26851.9830 311.8158 -368.4485 -323.3069 310613.0475 11.6715 11.9934 LDB: ============= START OF LOAD BALANCING ============== 45004.1 LDB: ============== END OF LOAD BALANCING =============== 45004.1 LDB: =============== DONE WITH MIGRATION ================ 45004.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45004.5 LDB: Largest compute 145 load 0.044598 is 14.9% of average load 0.299967 LDB: Average compute 0.010266 is 3.4% of average load 0.299967 LDB: TIME 45004.5 LOAD: AVG 0.299967 MAX 0.323765 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 45004.5 LOAD: AVG 0.299967 MAX 0.323765 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 45004.5 LOAD: AVG 0.299967 MAX 0.315986 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 45004.5 LDB: =============== DONE WITH MIGRATION ================ 45004.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47779500 -123.307 -273.481 -327.038 -273.481 593.932 -144.262 -327.038 -144.262 -531.487 GPRESSURE: 47779500 -137.697 -368.027 -263.01 -97.4017 430.017 -134.363 -443.245 -98.6635 -276.26 PRESSAVG: 47779500 -56.3435 16.705 50.4328 16.705 24.1144 33.0693 50.4328 33.0693 -7.94899 GPRESSAVG: 47779500 -54.9742 16.4862 50.0557 16.7883 23.4432 33.3726 50.098 32.6047 -7.37784 TIMING: 47779500 CPU: 45005.5, 0.00843742/step Wall: 45005.5, 0.00843742/step, 5.20425 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47779500 1847.0654 10393.0181 6892.1511 77.6372 -67862.2862 -578.1029 0.0000 0.0000 22152.1814 -27078.3358 313.0920 -49230.5173 -26893.7608 311.8761 -20.2873 5.3534 309973.6511 -13.3927 -12.9696 PRESSURE: 47780000 -591.463 158.615 162.576 158.615 -1118.56 266.71 162.576 266.71 -630.251 GPRESSURE: 47780000 -632.441 300.532 63.4037 124.461 -932.087 106.78 57.0837 354.779 -689.114 PRESSAVG: 47780000 45.5643 82.9292 38.8261 82.9292 -31.5632 -32.246 38.8261 -32.246 2.69628 GPRESSAVG: 47780000 45.4662 83.2572 38.5461 83.5069 -30.7496 -31.4575 38.1177 -33.353 2.50285 TIMING: 47780000 CPU: 45009.7, 0.00840459/step Wall: 45009.7, 0.0084046/step, 5.18283 hours remaining, 3875.500000 MB of memory 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 1911.0443 10410.2264 6877.3965 80.9937 -67858.6494 -559.6147 0.0000 0.0000 21904.4808 -27234.1225 309.5911 -49138.6033 -27075.8805 310.8213 -780.0921 -751.2140 311102.0116 5.5658 5.7398 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47780000 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: 47780500 -43.2292 -199.737 -359.119 -199.737 406.559 -61.5289 -359.119 -61.5289 341.839 GPRESSURE: 47780500 -21.2529 -105.38 -349.887 -295.664 391.356 117.344 -175.644 45.0204 378.921 PRESSAVG: 47780500 -18.2505 10.1293 -26.1189 10.1293 20.3145 5.82505 -26.1189 5.82505 -15.1285 GPRESSAVG: 47780500 -16.8236 8.82261 -25.635 10.7972 18.0049 4.77545 -28.2116 7.39646 -15.718 TIMING: 47780500 CPU: 45014, 0.00847794/step Wall: 45014, 0.00847794/step, 5.22689 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47780500 1823.8032 10282.8207 6925.2608 90.8444 -67860.9854 -534.0632 0.0000 0.0000 22024.8360 -27247.4836 311.2922 -49272.3196 -27066.0357 310.5179 235.0564 249.6747 310103.1574 -4.3549 -4.8456 LDB: ============= START OF LOAD BALANCING ============== 45017.6 LDB: ============== END OF LOAD BALANCING =============== 45017.6 LDB: =============== DONE WITH MIGRATION ================ 45017.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45018 LDB: Largest compute 145 load 0.043090 is 14.4% of average load 0.299216 LDB: Average compute 0.010216 is 3.4% of average load 0.299216 LDB: TIME 45018 LOAD: AVG 0.299216 MAX 0.325276 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 45018 LOAD: AVG 0.299216 MAX 0.325276 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 45018 LOAD: AVG 0.299216 MAX 0.315106 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 45018 LDB: =============== DONE WITH MIGRATION ================ 45018 Info: useSync: 1 useProxySync: 0 PRESSURE: 47781000 -483.14 171.327 -41.0785 171.327 317.783 213.9 -41.0785 213.9 -78.2244 GPRESSURE: 47781000 -240.567 87.5351 116.584 164.174 295.718 170.472 -227.341 245.633 -141.208 PRESSAVG: 47781000 -11.9589 -20.0775 59.865 -20.0775 13.4921 80.9638 59.865 80.9638 9.66846 GPRESSAVG: 47781000 -10.579 -22.1689 60.6268 -18.9616 13.8158 82.5333 58.68 80.391 9.62094 TIMING: 47781000 CPU: 45018.2, 0.00847546/step Wall: 45018.2, 0.00847546/step, 5.22418 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47781000 1814.3173 10348.5273 6831.3516 69.3722 -67619.4665 -665.8664 0.0000 0.0000 22046.1557 -27175.6087 311.5935 -49221.7644 -27000.6097 310.8859 -81.1938 -28.6855 311472.8124 3.7339 4.2859 PRESSURE: 47781500 -269.957 -342.355 -137.624 -342.355 -568.759 340.712 -137.624 340.712 -477.594 GPRESSURE: 47781500 -187.292 -297.939 -239.864 -418.909 -614.102 398.609 -207.84 244.587 -540.502 PRESSAVG: 47781500 -74.2716 -13.1465 93.1935 -13.1465 5.27554 46.1087 93.1935 46.1087 16.3096 GPRESSAVG: 47781500 -75.5351 -13.581 92.3121 -17.3964 2.65064 46.373 93.6831 45.8595 17.6661 TIMING: 47781500 CPU: 45022.4, 0.00841958/step Wall: 45022.4, 0.00841958/step, 5.18857 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47781500 1837.7301 10270.6449 6917.8996 70.6373 -67598.1164 -782.9409 0.0000 0.0000 21985.3338 -27298.8117 310.7338 -49284.1455 -27125.9737 309.9832 -438.7701 -447.2988 311333.0538 -17.5622 -18.4061 PRESSURE: 47782000 411.294 29.0742 -81.4285 29.0742 344.991 -9.85484 -81.4285 -9.85484 51.2472 GPRESSURE: 47782000 433.036 22.53 -91.1648 -93.3194 275.678 20.9348 -264.11 25.7408 190.98 PRESSAVG: 47782000 12.6558 -31.9142 30.7684 -31.9142 10.4584 45.3481 30.7684 45.3481 3.60364 GPRESSAVG: 47782000 12.3054 -30.1193 30.1781 -33.0197 8.05992 45.1112 29.7062 47.8534 3.94991 TIMING: 47782000 CPU: 45026.6, 0.00843742/step Wall: 45026.6, 0.00843742/step, 5.19839 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47782000 1850.2687 10330.2748 6867.0885 79.4211 -67760.7750 -538.8615 0.0000 0.0000 22136.0095 -27036.5739 312.8635 -49172.5834 -26861.2753 310.4624 269.1774 299.8981 310877.9228 8.9059 8.1051 LDB: ============= START OF LOAD BALANCING ============== 45031.1 LDB: ============== END OF LOAD BALANCING =============== 45031.1 LDB: =============== DONE WITH MIGRATION ================ 45031.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45031.5 LDB: Largest compute 2942 load 0.042432 is 14.2% of average load 0.299515 LDB: Average compute 0.010247 is 3.4% of average load 0.299515 LDB: TIME 45031.5 LOAD: AVG 0.299515 MAX 0.325836 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 45031.5 LOAD: AVG 0.299515 MAX 0.325836 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 45031.5 LOAD: AVG 0.299515 MAX 0.315326 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 45031.5 LDB: =============== DONE WITH MIGRATION ================ 45031.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47782500 -450.697 252.668 -177.845 252.668 456.501 454.518 -177.845 454.518 -58.2959 GPRESSURE: 47782500 -354.724 130.846 -204.164 -48.9686 432.976 592.371 -42.0292 344.048 -101.569 PRESSAVG: 47782500 -67.5026 2.0743 22.1314 2.0743 57.2612 58.3644 22.1314 58.3644 2.29828 GPRESSAVG: 47782500 -67.7914 1.66135 21.7891 1.76728 57.6309 58.8739 22.6382 57.6272 1.98295 TIMING: 47782500 CPU: 45030.8, 0.00843807/step Wall: 45030.8, 0.00843807/step, 5.19762 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47782500 1874.6760 10501.3339 6871.0105 82.4549 -67846.0683 -536.4806 0.0000 0.0000 21887.9230 -27165.1506 309.3571 -49053.0736 -27007.8276 310.4925 -17.4975 -7.7725 310620.0074 -2.6477 -2.7258 PRESSURE: 47783000 -0.0199075 -68.8586 203.338 -68.8586 -33.8188 -58.1429 203.338 -58.1429 188.337 GPRESSURE: 47783000 79.7881 23.4019 73.8117 76.791 -114.847 -65.0794 255.387 217.924 190.686 PRESSAVG: 47783000 32.3553 0.537807 33.6473 0.537807 -26.823 -24.0581 33.6473 -24.0581 19.2405 GPRESSAVG: 47783000 33.6821 0.704751 33.2481 0.104813 -25.579 -24.1259 32.3347 -24.3766 18.4206 TIMING: 47783000 CPU: 45035.1, 0.00845827/step Wall: 45035.1, 0.00845827/step, 5.20888 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47783000 1853.4178 10400.2909 6816.2547 72.7573 -67500.7805 -838.4956 0.0000 0.0000 21934.2932 -27262.2621 310.0125 -49196.5553 -27095.0378 310.6773 51.4996 51.8758 310706.7213 8.2576 8.8412 PRESSURE: 47783500 -845.505 -334.607 -343.745 -334.607 -504.852 147.756 -343.745 147.756 163.212 GPRESSURE: 47783500 -750.165 -98.5632 -318.251 -317.683 -470.136 117.657 -319.666 167.84 66.9921 PRESSAVG: 47783500 -21.6781 1.0024 -32.6909 1.0024 -6.95765 16.1965 -32.6909 16.1965 -10.9597 GPRESSAVG: 47783500 -22.9992 1.48625 -31.2931 1.78476 -4.65664 14.8834 -31.4308 19.1106 -10.8715 TIMING: 47783500 CPU: 45039.3, 0.00846556/step Wall: 45039.3, 0.00846556/step, 5.2122 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47783500 1795.8964 10338.8386 6867.6825 81.5072 -67822.5200 -667.3011 0.0000 0.0000 22080.6504 -27325.2460 312.0810 -49405.8964 -27145.6244 310.9060 -395.7148 -384.4363 311871.6583 -13.1985 -12.8425 LDB: ============= START OF LOAD BALANCING ============== 45044.6 LDB: ============== END OF LOAD BALANCING =============== 45044.6 LDB: =============== DONE WITH MIGRATION ================ 45044.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45045 LDB: Largest compute 1136 load 0.043047 is 14.4% of average load 0.299186 LDB: Average compute 0.010218 is 3.4% of average load 0.299186 LDB: TIME 45045 LOAD: AVG 0.299186 MAX 0.322922 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 45045 LOAD: AVG 0.299186 MAX 0.322922 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 45045 LOAD: AVG 0.299186 MAX 0.315486 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 45045 LDB: =============== DONE WITH MIGRATION ================ 45045 Info: useSync: 1 useProxySync: 0 PRESSURE: 47784000 -26.9622 -25.7334 222.106 -25.7334 288.605 3.08219 222.106 3.08219 196.902 GPRESSURE: 47784000 -62.6552 53.5789 230.87 -189.799 412.156 -5.14411 -10.7982 27.4903 173.329 PRESSAVG: 47784000 -58.6908 -19.8085 -11.2369 -19.8085 20.5899 69.0915 -11.2369 69.0915 -2.70875 GPRESSAVG: 47784000 -58.774 -17.2788 -10.1884 -21.43 20.0415 68.9278 -12.31 66.9111 -2.49491 TIMING: 47784000 CPU: 45043.5, 0.00842841/step Wall: 45043.5, 0.00842841/step, 5.18816 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47784000 1881.0089 10366.8965 6832.3818 78.1168 -67743.9885 -678.8073 0.0000 0.0000 21974.6864 -27289.7053 310.5834 -49264.3918 -27118.9462 310.0593 152.8481 174.2764 310998.8757 -13.6032 -13.7425 PRESSURE: 47784500 327.667 355.348 -186.327 355.348 -18.4987 184.699 -186.327 184.699 6.66073 GPRESSURE: 47784500 304.82 161.946 -206.762 432.418 15.9444 180.984 -108.507 242.543 98.2063 PRESSAVG: 47784500 37.6185 12.8284 4.10637 12.8284 -19.9117 73.6352 4.10637 73.6352 -11.8924 GPRESSAVG: 47784500 38.6941 10.4873 3.62258 13.1539 -17.9129 73.3495 4.69013 76.4244 -13.6705 TIMING: 47784500 CPU: 45047.7, 0.008459/step Wall: 45047.7, 0.008459/step, 5.20581 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47784500 1871.7431 10441.4991 6829.6037 87.3493 -67660.6248 -691.5438 0.0000 0.0000 22114.8916 -27007.0818 312.5650 -49121.9734 -26835.9407 311.3353 105.2764 139.6567 311141.1950 1.9381 2.3702 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 -6.46952 53.7961 -126.172 53.7961 -265.81 585.451 -126.172 585.451 -192.503 GPRESSURE: 47785000 13.3173 97.7418 50.8365 162.343 0.243009 538.201 -49.5255 555.724 -373.464 PRESSAVG: 47785000 -60.125 12.5612 7.81588 12.5612 75.4575 26.4574 7.81588 26.4574 11.2883 GPRESSAVG: 47785000 -60.0641 14.192 6.87272 14.5461 78.6702 28.4938 9.70015 24.7742 10.4979 TIMING: 47785000 CPU: 45052, 0.00841621/step Wall: 45052, 0.00841621/step, 5.17831 hours remaining, 3875.500000 MB of memory 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 1856.2737 10268.7214 6846.3439 84.4428 -67823.2371 -494.8336 0.0000 0.0000 21956.6410 -27305.6479 310.3283 -49262.2889 -27127.1935 311.0473 -154.9274 -119.9678 311212.4544 8.8736 9.7013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47785000 PRESSURE: 47785500 -503.113 -20.7963 -36.722 -20.7963 -304.285 -63.3938 -36.722 -63.3938 -85.9011 GPRESSURE: 47785500 -463.78 -125.406 -104.916 -10.5978 -263.329 -0.825631 -51.4335 -71.3194 -66.7952 PRESSAVG: 47785500 -20.8499 44.5096 -35.203 44.5096 40.8064 84.9325 -35.203 84.9325 -5.71721 GPRESSAVG: 47785500 -21.2464 46.5367 -33.6059 41.4723 38.0595 83.2451 -36.638 87.2775 -4.84183 TIMING: 47785500 CPU: 45056.2, 0.00846321/step Wall: 45056.2, 0.00846321/step, 5.20605 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47785500 1831.5754 10387.3986 6820.9361 84.2177 -67713.4097 -700.7215 0.0000 0.0000 21894.2599 -27395.7435 309.4466 -49290.0034 -27223.3603 310.3195 -297.7665 -264.6348 310573.6057 4.7464 3.9904 LDB: ============= START OF LOAD BALANCING ============== 45058.2 LDB: ============== END OF LOAD BALANCING =============== 45058.2 LDB: =============== DONE WITH MIGRATION ================ 45058.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45058.5 LDB: Largest compute 1194 load 0.041683 is 13.9% of average load 0.300427 LDB: Average compute 0.010238 is 3.4% of average load 0.300427 LDB: TIME 45058.5 LOAD: AVG 0.300427 MAX 0.324764 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 45058.5 LOAD: AVG 0.300427 MAX 0.324764 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 45058.5 LOAD: AVG 0.300427 MAX 0.316241 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 45058.5 LDB: =============== DONE WITH MIGRATION ================ 45058.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47786000 960.31 -10.2322 128.485 -10.2322 161.954 -65.8618 128.485 -65.8618 -563.097 GPRESSURE: 47786000 789.892 -62.3285 155.873 -154.601 243.191 -9.68204 227.993 123.298 -418.046 PRESSAVG: 47786000 12.9 -9.15821 -39.9561 -9.15821 -16.7209 60.6625 -39.9561 60.6625 40.4074 GPRESSAVG: 47786000 11.3188 -11.3576 -39.1664 -8.12204 -15.7436 60.635 -38.1415 59.9963 37.1843 TIMING: 47786000 CPU: 45060.4, 0.00841352/step Wall: 45060.4, 0.00841352/step, 5.17431 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47786000 1846.2866 10415.6379 6818.2929 84.2043 -68005.4084 -469.7905 0.0000 0.0000 21928.2934 -27382.4838 309.9277 -49310.7772 -27212.5969 310.0378 186.3888 205.0122 311231.6327 12.1955 10.9198 PRESSURE: 47786500 -189.92 -354.792 362.571 -354.792 67.7432 -174.711 362.571 -174.711 292.192 GPRESSURE: 47786500 -98.6444 -359.045 171.295 -335.513 203.511 -111.133 284.325 -295.37 209.426 PRESSAVG: 47786500 -27.163 -50.4972 -0.335699 -50.4972 -15.4752 41.196 -0.335699 41.196 28.9725 GPRESSAVG: 47786500 -25.4355 -50.6125 -0.237306 -50.5416 -16.3799 44.2226 -1.45584 39.8426 27.7861 TIMING: 47786500 CPU: 45064.6, 0.00841993/step Wall: 45064.6, 0.00841992/step, 5.17708 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47786500 1808.3581 10287.4434 6891.6486 86.1050 -67665.5373 -594.1211 0.0000 0.0000 21923.0812 -27263.0221 309.8540 -49186.1033 -27090.1789 309.6533 56.6717 104.7644 311654.5846 -4.5552 -4.6764 PRESSURE: 47787000 -158.405 62.2477 -126.048 62.2477 -11.3805 118.397 -126.048 118.397 -44.3562 GPRESSURE: 47787000 -19.1027 170.656 -148.205 -44.8894 20.7209 156.415 -229.498 135.749 12.9286 PRESSAVG: 47787000 -14.1553 -36.2577 61.4499 -36.2577 -50.3672 63.0851 61.4499 63.0851 7.69007 GPRESSAVG: 47787000 -13.5478 -35.0215 61.0892 -36.4524 -52.9111 63.1717 59.4236 62.8871 7.66471 TIMING: 47787000 CPU: 45068.8, 0.00841609/step Wall: 45068.8, 0.0084161/step, 5.17356 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47787000 1854.8669 10326.8974 6845.2023 86.3196 -67816.3049 -557.4355 0.0000 0.0000 22018.5338 -27241.9203 311.2031 -49260.4541 -27061.0473 309.7192 -71.3807 4.8490 310138.5100 -18.9441 -19.5981 LDB: ============= START OF LOAD BALANCING ============== 45071.6 LDB: ============== END OF LOAD BALANCING =============== 45071.6 LDB: =============== DONE WITH MIGRATION ================ 45071.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45072 LDB: Largest compute 89 load 0.043624 is 14.6% of average load 0.299800 LDB: Average compute 0.010249 is 3.4% of average load 0.299800 LDB: TIME 45072 LOAD: AVG 0.2998 MAX 0.32611 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 45072 LOAD: AVG 0.2998 MAX 0.32611 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 45072 LOAD: AVG 0.2998 MAX 0.315955 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 45072 LDB: =============== DONE WITH MIGRATION ================ 45072 Info: useSync: 1 useProxySync: 0 PRESSURE: 47787500 474.965 37.2185 -68.177 37.2185 154.662 1.24193 -68.177 1.24193 220.662 GPRESSURE: 47787500 411.835 -174.99 -161.245 107.206 317.46 -17.9903 109.794 13.8554 231.346 PRESSAVG: 47787500 53.4684 -37.7284 -9.07852 -37.7284 7.96408 24.2249 -9.07852 24.2249 4.84062 GPRESSAVG: 47787500 53.0425 -41.1145 -9.65896 -37.7775 9.37447 23.886 -9.40958 25.7263 3.92354 TIMING: 47787500 CPU: 45073, 0.00843586/step Wall: 45073, 0.00843586/step, 5.18454 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47787500 1860.9150 10287.2245 6857.5968 93.3134 -67778.1779 -586.1734 0.0000 0.0000 22134.3025 -27130.9992 312.8393 -49265.3017 -26947.7883 310.4122 283.4297 320.2138 310104.6556 22.0911 22.1135 PRESSURE: 47788000 200.107 -49.5241 -107.059 -49.5241 -187.953 -188.636 -107.059 -188.636 188.274 GPRESSURE: 47788000 232.13 -95.3347 -110.736 -2.89192 -97.6344 74.8737 12.8851 -434.443 192.106 PRESSAVG: 47788000 -22.3285 3.84321 -52.3196 3.84321 16.2139 -20.7074 -52.3196 -20.7074 -25.7477 GPRESSAVG: 47788000 -22.3009 4.03219 -51.0245 5.41895 16.1263 -18.4717 -50.6582 -18.0097 -24.9209 TIMING: 47788000 CPU: 45077.3, 0.00846185/step Wall: 45077.3, 0.00846185/step, 5.19934 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47788000 1855.0839 10365.8668 6896.7210 90.7509 -67680.6517 -763.0779 0.0000 0.0000 21900.2922 -27335.0147 309.5319 -49235.3069 -27167.4172 310.4002 66.8097 108.8670 309839.6660 -10.6208 -10.3652 PRESSURE: 47788500 -17.9949 235.452 182.75 235.452 -308.705 243.501 182.75 243.501 11.4234 GPRESSURE: 47788500 96.7432 461.128 -43.9853 2.30214 -223.95 432.572 208.892 342.652 -154.916 PRESSAVG: 47788500 -38.4503 -37.7536 -50.8819 -37.7536 91.1893 57.5343 -50.8819 57.5343 8.99946 GPRESSAVG: 47788500 -37.2021 -37.0372 -50.8107 -38.9963 90.5301 57.7913 -49.448 56.0595 9.57749 TIMING: 47788500 CPU: 45081.5, 0.00839736/step Wall: 45081.5, 0.00839736/step, 5.15854 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47788500 1897.6192 10246.7898 6890.6756 80.7650 -67939.9706 -538.1695 0.0000 0.0000 21948.5271 -27413.7634 310.2136 -49362.2905 -27236.7504 309.8427 -105.0921 -94.0411 310813.1710 20.5795 20.9685 LDB: ============= START OF LOAD BALANCING ============== 45085.1 LDB: ============== END OF LOAD BALANCING =============== 45085.1 LDB: =============== DONE WITH MIGRATION ================ 45085.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45085.5 LDB: Largest compute 89 load 0.041572 is 13.9% of average load 0.299736 LDB: Average compute 0.010235 is 3.4% of average load 0.299736 LDB: TIME 45085.5 LOAD: AVG 0.299736 MAX 0.322537 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 45085.5 LOAD: AVG 0.299736 MAX 0.322537 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 45085.5 LOAD: AVG 0.299736 MAX 0.316163 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 45085.5 LDB: =============== DONE WITH MIGRATION ================ 45085.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47789000 6.62461 -40.4908 -41.5694 -40.4908 764.473 -71.9206 -41.5694 -71.9206 510.259 GPRESSURE: 47789000 253.378 -45.8319 19.8386 118.079 711.695 18.1642 54.635 79.4981 365.343 PRESSAVG: 47789000 7.21378 34.1797 -72.0284 34.1797 69.9472 47.9621 -72.0284 47.9621 0.00930991 GPRESSAVG: 47789000 7.04992 33.8564 -70.9603 34.8906 70.7585 49.3938 -72.131 47.5456 -0.410471 TIMING: 47789000 CPU: 45085.7, 0.00845454/step Wall: 45085.7, 0.00845454/step, 5.1925 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47789000 1827.5728 10454.5868 6844.0123 78.1967 -67989.2260 -533.5619 0.0000 0.0000 21758.4653 -27559.9540 307.5274 -49318.4193 -27390.4956 310.5278 427.1189 443.4720 309607.7202 25.7234 25.7993 PRESSURE: 47789500 -261.096 357.705 91.7969 357.705 -250.054 -115.795 91.7969 -115.795 246.427 GPRESSURE: 47789500 -294.746 402.512 5.0613 311.142 -278.406 -98.5884 -169.211 28.1257 322.161 PRESSAVG: 47789500 -22.8423 30.0214 -58.6458 30.0214 5.66276 15.5943 -58.6458 15.5943 27.5606 GPRESSAVG: 47789500 -21.6372 31.3763 -59.1265 28.1238 5.46299 14.661 -61.4214 14.1731 26.5601 TIMING: 47789500 CPU: 45089.9, 0.00841648/step Wall: 45089.9, 0.00841647/step, 5.16795 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47789500 1902.3660 10272.6505 6871.9695 79.1528 -67862.7803 -555.7695 0.0000 0.0000 21966.4535 -27325.9575 310.4670 -49292.4111 -27152.0176 308.2954 -88.2412 -83.6637 310896.0165 3.4604 3.4620 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 -482.671 -135.474 -419.596 -135.474 64.7429 -319.394 -419.596 -319.394 -70.1269 GPRESSURE: 47790000 -385.534 -139.148 -487.155 -196.144 -95.511 -305.461 -208.968 -373.667 -51.7799 PRESSAVG: 47790000 -32.4177 -8.91399 -107.9 -8.91399 41.038 38.6336 -107.9 38.6336 -1.84755 GPRESSAVG: 47790000 -33.2043 -8.15813 -109.578 -8.60644 42.5269 38.6488 -106.236 39.831 -0.3533 TIMING: 47790000 CPU: 45094.1, 0.00847408/step Wall: 45094.1, 0.00847408/step, 5.20214 hours remaining, 3875.500000 MB of memory 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 1881.5862 10375.6189 6871.8751 85.2731 -68011.8420 -558.0429 0.0000 0.0000 22101.9925 -27253.5392 312.3827 -49355.5316 -27087.0059 310.0385 -162.6850 -177.6082 309767.6740 2.2576 2.9898 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47790000 LDB: ============= START OF LOAD BALANCING ============== 45098.6 LDB: ============== END OF LOAD BALANCING =============== 45098.6 LDB: =============== DONE WITH MIGRATION ================ 45098.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45099 LDB: Largest compute 145 load 0.043901 is 14.6% of average load 0.300353 LDB: Average compute 0.010233 is 3.4% of average load 0.300353 LDB: TIME 45099 LOAD: AVG 0.300353 MAX 0.319662 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 45099 LOAD: AVG 0.300353 MAX 0.319662 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 45099 LOAD: AVG 0.300353 MAX 0.316626 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 45099 LDB: =============== DONE WITH MIGRATION ================ 45099 Info: useSync: 1 useProxySync: 0 PRESSURE: 47790500 -50.8532 228.827 51.0629 228.827 -122.86 306.979 51.0629 306.979 -605.72 GPRESSURE: 47790500 -10.9213 252.273 -46.0029 209.77 31.2357 197.726 46.0793 344.047 -688.588 PRESSAVG: 47790500 -32.059 -45.0483 -89.0929 -45.0483 65.8741 1.56361 -89.0929 1.56361 6.41437 GPRESSAVG: 47790500 -30.4669 -44.1944 -89.2005 -44.3113 65.0763 0.0494261 -88.7104 1.38347 7.87624 TIMING: 47790500 CPU: 45098.3, 0.00842147/step Wall: 45098.3, 0.00842147/step, 5.16868 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47790500 1898.2412 10464.5454 6874.7300 93.3033 -67623.6984 -650.9721 0.0000 0.0000 21998.4425 -26945.4079 310.9191 -48943.8505 -26790.2516 311.7533 -259.8110 -222.7577 311648.5776 13.4098 14.1619 PRESSURE: 47791000 879.13 -397.511 -18.0947 -397.511 154.827 -82.571 -18.0947 -82.571 402.541 GPRESSURE: 47791000 846.746 -243.875 -17.4882 -293.341 258.312 -168.557 138.859 61.045 337.396 PRESSAVG: 47791000 10.0888 -88.2998 -86.836 -88.2998 27.7528 18.2582 -86.836 18.2582 -13.9857 GPRESSAVG: 47791000 9.07321 -88.1745 -85.5902 -88.1061 28.2496 18.0492 -88.1595 17.474 -14.5465 TIMING: 47791000 CPU: 45102.6, 0.00841481/step Wall: 45102.6, 0.00841481/step, 5.16342 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47791000 1791.1685 10256.9720 6909.5350 92.6103 -67780.4689 -600.2985 0.0000 0.0000 22012.1341 -27318.3475 311.1126 -49330.4816 -27153.2819 310.0102 478.8330 480.8181 310116.1162 7.9520 7.5921 PRESSURE: 47791500 -871.673 61.6049 -192.955 61.6049 -66.7719 242.138 -192.955 242.138 -178.127 GPRESSURE: 47791500 -752.47 -56.6868 -171.008 141.041 -130.673 455.588 -169.397 279.001 -195.644 PRESSAVG: 47791500 41.5412 -44.1501 -22.9739 -44.1501 -65.4067 77.5469 -22.9739 77.5469 -20.726 GPRESSAVG: 47791500 43.8696 -44.3723 -22.9356 -44.3508 -66.4401 76.7658 -23.6329 79.3485 -19.5336 TIMING: 47791500 CPU: 45106.8, 0.00843544/step Wall: 45106.8, 0.00843544/step, 5.17491 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47791500 1900.9636 10367.2469 6887.6402 92.2133 -67842.6355 -612.3893 0.0000 0.0000 21968.4036 -27238.5572 310.4946 -49206.9608 -27069.9885 309.9302 -372.1909 -359.5956 311594.9073 -14.8638 -14.0347 LDB: ============= START OF LOAD BALANCING ============== 45112.1 LDB: ============== END OF LOAD BALANCING =============== 45112.1 LDB: =============== DONE WITH MIGRATION ================ 45112.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45112.5 LDB: Largest compute 1392 load 0.043076 is 14.4% of average load 0.299864 LDB: Average compute 0.010219 is 3.4% of average load 0.299864 LDB: TIME 45112.5 LOAD: AVG 0.299864 MAX 0.321719 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 45112.5 LOAD: AVG 0.299864 MAX 0.321719 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 45112.5 LOAD: AVG 0.299864 MAX 0.316245 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 45112.5 LDB: =============== DONE WITH MIGRATION ================ 45112.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47792000 -132.233 -81.4029 -197.947 -81.4029 -325.944 30.1245 -197.947 30.1245 -185.296 GPRESSURE: 47792000 -162.71 -42.3678 -151.973 -28.5463 -331.773 88.0842 -74.0225 45.5868 -183.289 PRESSAVG: 47792000 32.1309 -12.8562 41.1753 -12.8562 -36.9392 66.5096 41.1753 66.5096 4.74442 GPRESSAVG: 47792000 31.3053 -11.8567 40.3024 -14.2002 -36.3067 65.4496 41.274 66.4877 5.03973 TIMING: 47792000 CPU: 45111, 0.00847777/step Wall: 45111, 0.00847777/step, 5.1997 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47792000 1869.7639 10356.1689 6866.1433 72.9802 -67776.1287 -552.9213 0.0000 0.0000 21840.4499 -27323.5439 308.6861 -49163.9937 -27160.3778 310.5724 -214.4908 -225.9242 311541.7546 -0.0213 0.0128 PRESSURE: 47792500 74.5336 76.0922 650.926 76.0922 25.8437 22.397 650.926 22.397 135.844 GPRESSURE: 47792500 124.095 -14.1094 654.001 120.402 -78.4361 -20.8863 471.683 124.961 165.066 PRESSAVG: 47792500 82.8042 -23.654 66.0893 -23.654 -45.4668 69.9609 66.0893 69.9609 -12.3737 GPRESSAVG: 47792500 83.2089 -24.7875 65.9567 -22.8928 -44.7107 70.2023 66.7306 69.3017 -13.55 TIMING: 47792500 CPU: 45115.3, 0.00849483/step Wall: 45115.3, 0.00849483/step, 5.20898 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47792500 1830.7067 10158.9146 6848.9530 73.6785 -67689.4780 -519.2479 0.0000 0.0000 21901.2810 -27395.1920 309.5459 -49296.4730 -27218.2212 310.1925 78.7404 70.2417 311739.9074 8.3212 8.3161 PRESSURE: 47793000 81.7146 -463.664 250.408 -463.664 -976.122 -81.184 250.408 -81.184 -480.951 GPRESSURE: 47793000 -124.321 -421.72 209.942 -329.229 -596.373 8.33979 182.874 -34.581 -559.312 PRESSAVG: 47793000 50.6091 -42.6992 13.852 -42.6992 -67.5356 -1.97748 13.852 -1.97748 5.46792 GPRESSAVG: 47793000 48.2207 -43.3931 13.0681 -39.8856 -64.7035 -1.33323 15.7666 -0.146165 2.83535 TIMING: 47793000 CPU: 45119.5, 0.00851001/step Wall: 45119.5, 0.00851001/step, 5.21711 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47793000 1833.9266 10230.6525 6877.8804 79.8922 -67894.2620 -380.6026 0.0000 0.0000 21911.8494 -27340.6635 309.6952 -49252.5129 -27167.4339 309.2994 -458.4529 -426.6687 313057.5938 -3.8195 -4.5492 PRESSURE: 47793500 -116.104 -239.618 268.175 -239.618 493.352 -365.317 268.175 -365.317 -109.108 GPRESSURE: 47793500 -165.545 -223.168 91.3107 75.6965 538.735 -262.758 205.771 -313.801 -33.8103 PRESSAVG: 47793500 59.63 29.6037 -15.0838 29.6037 -59.4831 -8.03055 -15.0838 -8.03055 1.93357 GPRESSAVG: 47793500 61.7962 30.4771 -12.962 27.6875 -61.7679 -9.04893 -16.1355 -9.74831 2.5009 TIMING: 47793500 CPU: 45123.8, 0.00853613/step Wall: 45123.8, 0.00853613/step, 5.23193 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47793500 1930.1741 10429.4925 6904.5284 89.7293 -68046.7879 -410.1017 0.0000 0.0000 22125.8530 -26977.1123 312.7199 -49102.9653 -26797.3456 311.2795 89.3799 113.1265 310071.6323 0.6935 0.8431 LDB: ============= START OF LOAD BALANCING ============== 45125.7 LDB: ============== END OF LOAD BALANCING =============== 45125.7 LDB: =============== DONE WITH MIGRATION ================ 45125.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45126.1 LDB: Largest compute 145 load 0.043401 is 14.5% of average load 0.299666 LDB: Average compute 0.010258 is 3.4% of average load 0.299666 LDB: TIME 45126.1 LOAD: AVG 0.299666 MAX 0.324039 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 45126.1 LOAD: AVG 0.299666 MAX 0.324039 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 45126.1 LOAD: AVG 0.299666 MAX 0.315561 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 45126.1 LDB: =============== DONE WITH MIGRATION ================ 45126.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47794000 424.063 -255.275 -272.83 -255.275 453.032 181.797 -272.83 181.797 -6.33709 GPRESSURE: 47794000 493.251 -112.296 -21.2141 -292.054 290.99 177.675 -315.201 237.127 150.481 PRESSAVG: 47794000 87.6023 21.5005 -36.8723 21.5005 -1.01819 46.7695 -36.8723 46.7695 21.6246 GPRESSAVG: 47794000 85.4599 23.3674 -37.581 20.9018 -2.06944 45.1016 -35.5473 47.2746 20.6616 TIMING: 47794000 CPU: 45128, 0.00847714/step Wall: 45128, 0.00847714/step, 5.1946 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47794000 1856.2873 10260.3539 6900.0427 80.0561 -68040.3853 -415.1987 0.0000 0.0000 21893.6488 -27465.1952 309.4380 -49358.8440 -27288.5566 310.1233 290.2528 311.5740 310589.1249 36.0696 34.6840 PRESSURE: 47794500 516.083 -22.9141 -135.085 -22.9141 -156.903 24.1639 -135.085 24.1639 -230.186 GPRESSURE: 47794500 507 74.7452 40.0833 -2.59028 -50.9089 -89.5925 -167.162 -175.425 -250.733 PRESSAVG: 47794500 71.003 48.9008 -10.4881 48.9008 -29.1248 -3.35787 -10.4881 -3.35787 -10.4701 GPRESSAVG: 47794500 71.0742 47.6705 -11.9984 48.4029 -27.7697 -4.70787 -10.5891 -3.04941 -11.695 TIMING: 47794500 CPU: 45132.2, 0.00843012/step Wall: 45132.2, 0.00843012/step, 5.16462 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47794500 1897.7490 10346.2861 6870.7447 86.0410 -67634.9638 -603.5160 0.0000 0.0000 21748.8701 -27288.7888 307.3917 -49037.6590 -27120.0887 309.4224 42.9983 68.4526 311004.0633 10.4694 10.5365 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 -7.57702 213.301 25.3269 213.301 -551.478 21.0754 25.3269 21.0754 282.458 GPRESSURE: 47795000 137.047 110.13 -145.069 377.935 -458.398 -67.6024 22.5893 139.782 24.2564 PRESSAVG: 47795000 38.2272 -24.3041 35.4005 -24.3041 -68.292 19.5082 35.4005 19.5082 23.6705 GPRESSAVG: 47795000 36.4312 -24.0144 34.6177 -23.9285 -70.7201 19.8814 33.593 20.0667 23.1739 TIMING: 47795000 CPU: 45136.4, 0.00842764/step Wall: 45136.4, 0.00842764/step, 5.16193 hours remaining, 3875.500000 MB of memory 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 1867.8599 10308.4982 6857.1773 84.3936 -67623.7566 -737.8968 0.0000 0.0000 21932.7084 -27311.0159 309.9901 -49243.7243 -27144.4575 309.5051 -92.1993 -99.0318 311396.9102 -2.1315 -3.7050 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47795000 LDB: ============= START OF LOAD BALANCING ============== 45139.3 LDB: ============== END OF LOAD BALANCING =============== 45139.3 LDB: =============== DONE WITH MIGRATION ================ 45139.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45139.6 LDB: Largest compute 145 load 0.046482 is 15.4% of average load 0.300887 LDB: Average compute 0.010264 is 3.4% of average load 0.300887 LDB: TIME 45139.6 LOAD: AVG 0.300887 MAX 0.319362 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 45139.6 LOAD: AVG 0.300887 MAX 0.319362 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 45139.6 LOAD: AVG 0.300887 MAX 0.317039 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 45139.6 LDB: =============== DONE WITH MIGRATION ================ 45139.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47795500 87.0087 59.583 -209.161 59.583 -123.973 77.5514 -209.161 77.5514 113.358 GPRESSURE: 47795500 -19.757 -4.18851 -158.15 128.804 -126.156 299.96 -336.298 54.9119 279.419 PRESSAVG: 47795500 47.6767 54.3198 -4.02018 54.3198 -65.7769 6.58097 -4.02018 6.58097 4.51564 GPRESSAVG: 47795500 46.949 55.1552 -4.11595 53.1823 -66.5588 4.86161 -5.20084 7.49942 5.67271 TIMING: 47795500 CPU: 45140.7, 0.0084404/step Wall: 45140.7, 0.0084404/step, 5.16857 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47795500 1807.9977 10218.0668 6831.9528 91.2804 -67847.2095 -560.3392 0.0000 0.0000 22164.7444 -27293.5066 313.2696 -49458.2509 -27113.5878 309.9545 25.4646 44.5021 310343.9662 -4.5282 -4.6457 PRESSURE: 47796000 734.107 -83.3207 41.7454 -83.3207 401.439 -69.7712 41.7454 -69.7712 833.461 GPRESSURE: 47796000 784.867 -132.563 -61.4805 64.5168 310.931 -92.2306 194.884 -23.7621 844.343 PRESSAVG: 47796000 90.9998 -50.9621 3.84867 -50.9621 -11.8544 27.3474 3.84867 27.3474 -4.99385 GPRESSAVG: 47796000 91.8689 -49.7329 3.37368 -48.616 -13.6029 28.0925 7.32778 26.5472 -4.88148 TIMING: 47796000 CPU: 45144.9, 0.00850261/step Wall: 45144.9, 0.0085026/step, 5.20548 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47796000 1870.6926 10404.5046 6826.4073 72.8206 -67899.6559 -454.6818 0.0000 0.0000 21745.4481 -27434.4645 307.3434 -49179.9127 -27272.5406 309.6022 656.3355 646.7137 310880.5574 24.7172 24.4615 PRESSURE: 47796500 294.278 124.716 236.513 124.716 557.112 -383.001 236.513 -383.001 -101.311 GPRESSURE: 47796500 193.857 -54.9762 245.109 246.378 655.506 -540.875 118.537 -519.336 -40.2493 PRESSAVG: 47796500 10.025 -39.3861 11.0073 -39.3861 -43.9167 62.3281 11.0073 62.3281 -5.40278 GPRESSAVG: 47796500 6.99358 -42.1499 10.24 -41.3485 -41.1529 59.7551 10.8979 63.6506 -4.05572 TIMING: 47796500 CPU: 45149.1, 0.00841603/step Wall: 45149.1, 0.00841603/step, 5.15131 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47796500 1891.0876 10412.9048 6760.3396 90.8672 -67894.0226 -552.3069 0.0000 0.0000 21900.8050 -27390.3252 309.5391 -49291.1303 -27224.6772 308.7099 250.0263 269.7046 309892.0796 -13.0982 -12.7383 LDB: ============= START OF LOAD BALANCING ============== 45152.8 LDB: ============== END OF LOAD BALANCING =============== 45152.8 LDB: =============== DONE WITH MIGRATION ================ 45152.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45153.1 LDB: Largest compute 145 load 0.043902 is 14.6% of average load 0.300034 LDB: Average compute 0.010255 is 3.4% of average load 0.300034 LDB: TIME 45153.1 LOAD: AVG 0.300034 MAX 0.322757 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 45153.1 LOAD: AVG 0.300034 MAX 0.322757 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 45153.1 LOAD: AVG 0.300034 MAX 0.316197 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 45153.1 LDB: =============== DONE WITH MIGRATION ================ 45153.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47797000 135.074 -35.9096 -52.5997 -35.9096 68.0393 -106.277 -52.5997 -106.277 330.202 GPRESSURE: 47797000 299.644 6.96686 51.2104 -249.169 14.9324 -127.009 -115.432 -166.871 352.569 PRESSAVG: 47797000 -2.56091 -8.43619 -12.0931 -8.43619 34.6943 13.4551 -12.0931 13.4551 -19.598 GPRESSAVG: 47797000 -1.48689 -6.96093 -11.8526 -10.4157 34.6909 16.3381 -12.9635 13.0652 -19.7531 TIMING: 47797000 CPU: 45153.4, 0.00845964/step Wall: 45153.4, 0.00845964/step, 5.17683 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47797000 1830.1608 10367.1493 6857.2874 88.9839 -67643.1962 -656.8034 0.0000 0.0000 21858.2040 -27298.2143 308.9370 -49156.4182 -27120.2298 309.9529 177.7717 222.3819 310187.5045 4.1785 4.4836 PRESSURE: 47797500 31.9748 -642.676 130.574 -642.676 -190.893 -27.0404 130.574 -27.0404 377.223 GPRESSURE: 47797500 27.0081 -531.75 182.391 -499.517 -135.207 -144.914 -41.2605 210.491 397.479 PRESSAVG: 47797500 -14.5418 -35.8094 28.2396 -35.8094 -7.64784 -12.1028 28.2396 -12.1028 6.86218 GPRESSAVG: 47797500 -14.0795 -33.1464 26.6641 -33.969 -6.68334 -13.0083 26.3102 -14.344 7.77681 TIMING: 47797500 CPU: 45157.6, 0.00840643/step Wall: 45157.6, 0.00840643/step, 5.1431 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47797500 1907.4927 10293.9617 6820.0029 81.8378 -67747.7531 -503.8070 0.0000 0.0000 21916.3932 -27231.8718 309.7595 -49148.2650 -27059.5309 310.6736 72.7682 96.4266 312248.3181 -5.1092 -4.3287 PRESSURE: 47798000 61.6588 144.62 -356.974 144.62 49.702 279.882 -356.974 279.882 -219.384 GPRESSURE: 47798000 25.1683 261.038 -273.937 182.893 101.188 209.386 -465.003 340.595 -147.992 PRESSAVG: 47798000 50.1707 -75.7656 46.742 -75.7656 -36.1994 -11.9644 46.742 -11.9644 14.6303 GPRESSAVG: 47798000 47.2609 -76.5031 45.3291 -76.2146 -34.9033 -11.5736 47.0493 -13.4497 14.5697 TIMING: 47798000 CPU: 45161.8, 0.00839571/step Wall: 45161.8, 0.0083957/step, 5.13537 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47798000 1904.9724 10325.1658 6853.4332 82.1737 -67755.3205 -671.4181 0.0000 0.0000 22118.8025 -27142.1909 312.6203 -49260.9935 -26980.8539 311.0500 -36.0079 -7.2117 310912.7986 9.5339 8.9757 LDB: ============= START OF LOAD BALANCING ============== 45166.2 LDB: ============== END OF LOAD BALANCING =============== 45166.2 LDB: =============== DONE WITH MIGRATION ================ 45166.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45166.6 LDB: Largest compute 1150 load 0.043597 is 14.6% of average load 0.298741 LDB: Average compute 0.010227 is 3.4% of average load 0.298741 LDB: TIME 45166.6 LOAD: AVG 0.298741 MAX 0.319825 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 45166.6 LOAD: AVG 0.298741 MAX 0.319825 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 45166.6 LOAD: AVG 0.298741 MAX 0.31516 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 45166.6 LDB: =============== DONE WITH MIGRATION ================ 45166.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47798500 -248.989 -139.662 -116.105 -139.662 -797.21 -396.361 -116.105 -396.361 -591.484 GPRESSURE: 47798500 -95.7629 32.3326 -98.3754 -103.83 -761.943 -278.339 -53.4233 -90.856 -681.859 PRESSAVG: 47798500 40.2826 -24.5933 -23.9732 -24.5933 -39.5506 29.948 -23.9732 29.948 20.1501 GPRESSAVG: 47798500 40.4086 -25.9838 -25.2288 -24.4894 -40.827 31.9586 -23.2481 31.4137 19.7749 TIMING: 47798500 CPU: 45166, 0.00841922/step Wall: 45166, 0.00841922/step, 5.14859 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47798500 1900.7411 10356.6305 6819.9484 75.7565 -67401.5356 -872.5593 0.0000 0.0000 21665.0619 -27455.9566 306.2072 -49121.0185 -27290.5394 309.5416 -545.8943 -513.1881 310814.9661 6.9607 6.4522 PRESSURE: 47799000 753.167 251.095 -129.801 251.095 436.39 24.6563 -129.801 24.6563 140.622 GPRESSURE: 47799000 528.386 285.867 24.9782 256.918 479.025 0.215246 -215.603 -53.3646 287.718 PRESSAVG: 47799000 57.8334 -14.2453 52.8477 -14.2453 -70.1755 11.1247 52.8477 11.1247 -1.1643 GPRESSAVG: 47799000 57.1595 -13.6412 53.721 -13.6199 -71.4162 10.8266 51.7468 11.3253 -2.32218 TIMING: 47799000 CPU: 45170.2, 0.00841418/step Wall: 45170.2, 0.00841418/step, 5.14433 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47799000 1822.4820 10322.0156 6913.3976 73.0948 -68022.9900 -449.2302 0.0000 0.0000 21939.4005 -27401.8297 310.0846 -49341.2302 -27226.7342 308.2497 443.3931 431.7099 310126.2487 -4.5021 -5.5263 PRESSURE: 47799500 -216.902 -149.034 91.7794 -149.034 107.628 -1.35399 91.7794 -1.35399 158.399 GPRESSURE: 47799500 -197.634 -115.176 -79.7334 -282.289 124.636 -58.1563 261.889 64.3694 97.5368 PRESSAVG: 47799500 57.8428 -47.9142 23.2985 -47.9142 -32.6805 32.4894 23.2985 32.4894 -7.17724 GPRESSAVG: 47799500 57.2797 -47.386 22.7801 -45.5048 -32.5045 28.9471 25.7974 33.2984 -6.86431 TIMING: 47799500 CPU: 45174.4, 0.00853497/step Wall: 45174.4, 0.00853497/step, 5.217 hours remaining, 3875.500000 MB of memory in use. ENERGY: 47799500 1867.8870 10378.2927 6836.8253 77.0949 -67704.5444 -773.5185 0.0000 0.0000 22025.0141 -27292.9489 311.2947 -49317.9630 -27125.9227 310.2403 16.3749 8.1798 311231.4764 5.9950 5.9703 LDB: ============= START OF LOAD BALANCING ============== 45179.8 LDB: ============== END OF LOAD BALANCING =============== 45179.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45179.8 LDB: ============= START OF LOAD BALANCING ============== 45180.2 LDB: Largest compute 145 load 0.046252 is 15.5% of average load 0.298960 LDB: Average compute 0.010199 is 3.4% of average load 0.298960 LDB: TIME 45180.2 LOAD: AVG 0.29896 MAX 0.338837 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.5 MB LDB: TIME 45180.2 LOAD: AVG 0.29896 MAX 0.338837 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: TIME 45180.2 LOAD: AVG 0.29896 MAX 0.315131 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.5 MB LDB: ============== END OF LOAD BALANCING =============== 45180.2 LDB: =============== DONE WITH MIGRATION ================ 45180.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47800000 802.94 -362.139 -101.282 -362.139 248.09 -137.829 -101.282 -137.829 -451.919 GPRESSURE: 47800000 711.651 -323.21 23.5857 -451.547 280.15 -142.116 21.4492 -225.403 -275.857 PRESSAVG: 47800000 17.541 -13.0202 -4.52699 -13.0202 -7.97208 -1.51377 -4.52699 -1.51377 -3.63538 GPRESSAVG: 47800000 18.2592 -13.3471 -3.45085 -14.1684 -8.52877 -0.348004 -5.41014 -3.64605 -5.50624 TIMING: 47800000 CPU: 45178.7, 0.00859974/step Wall: 45178.7, 0.00859974/step, 5.25539 hours remaining, 3875.628906 MB of memory 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 1875.2791 10410.6142 6865.6161 79.6595 -67953.1431 -465.3861 0.0000 0.0000 21926.2886 -27261.0717 309.8993 -49187.3603 -27087.8138 310.8577 199.7037 238.6482 310612.3747 1.9778 1.4081 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47800000 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: 47800500 -244.481 -48.1675 -64.7808 -48.1675 262.852 -117.377 -64.7808 -117.377 11.1822 GPRESSURE: 47800500 -146.021 69.9587 111.257 117.985 145.162 -129.1 -34.7386 177.366 105.409 PRESSAVG: 47800500 63.5803 -60.443 30.1194 -60.443 -49.395 -16.3621 30.1194 -16.3621 -21.8252 GPRESSAVG: 47800500 62.6052 -62.9198 28.8115 -60.0977 -50.2697 -14.894 27.8078 -14.9843 -20.7211 TIMING: 47800500 CPU: 45182.9, 0.00840743/step Wall: 45182.9, 0.00840743/step, 5.1367 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47800500 1916.1083 10416.6755 6808.7917 77.0964 -67893.8848 -586.2798 0.0000 0.0000 21972.5457 -27288.9471 310.5531 -49261.4928 -27118.0701 309.8994 9.8511 34.8501 311422.0082 -2.5466 -2.7952 PRESSURE: 47801000 -564.804 -87.3777 330.04 -87.3777 134.772 -77.7638 330.04 -77.7638 -877.921 GPRESSURE: 47801000 -440.848 -177.897 429.686 100.714 53.7781 -178.465 192.145 -16.2386 -879.994 PRESSAVG: 47801000 7.59708 -2.8293 31.2458 -2.8293 -40.2708 -7.81734 31.2458 -7.81734 -23.1473 GPRESSAVG: 47801000 5.71692 -0.560416 32.6329 -4.83063 -39.426 -9.40074 31.1812 -8.74804 -21.9025 TIMING: 47801000 CPU: 45187.1, 0.00836765/step Wall: 45187.1, 0.00836765/step, 5.11124 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47801000 1876.8416 10481.5945 6844.7337 92.8358 -67969.2361 -647.3342 0.0000 0.0000 21871.6006 -27448.9642 309.1264 -49320.5648 -27283.8669 309.6690 -435.9843 -422.3545 312535.9856 -18.6070 -18.5372 PRESSURE: 47801500 527.662 140.763 96.5408 140.763 -555.642 347.822 96.5408 347.822 -427.99 GPRESSURE: 47801500 452.442 198.992 195.172 180.519 -540.849 279.356 185.485 198.956 -279.565 PRESSAVG: 47801500 38.8189 -57.007 -17.3386 -57.007 -66.1885 -34.6869 -17.3386 -34.6869 10.9773 GPRESSAVG: 47801500 39.3386 -57.6317 -18.6442 -57.0395 -67.0745 -35.7812 -16.5631 -35.3052 12.5057 TIMING: 47801500 CPU: 45191.3, 0.00839659/step Wall: 45191.3, 0.00839659/step, 5.12775 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47801500 1834.5690 10396.4033 6824.6692 86.9245 -67803.4779 -731.4103 0.0000 0.0000 22011.0292 -27381.2931 311.0970 -49392.3223 -27190.5909 309.6587 -151.9900 -122.6575 312010.2313 -5.4641 -5.0767 LDB: ============= START OF LOAD BALANCING ============== 45193.3 LDB: ============== END OF LOAD BALANCING =============== 45193.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45193.3 LDB: ============= START OF LOAD BALANCING ============== 45193.6 LDB: Largest compute 145 load 0.045007 is 15.1% of average load 0.299048 LDB: Average compute 0.010197 is 3.4% of average load 0.299048 LDB: TIME 45193.6 LOAD: AVG 0.299048 MAX 0.320615 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45193.6 LOAD: AVG 0.299048 MAX 0.320615 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45193.6 LOAD: AVG 0.299048 MAX 0.315144 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45193.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45193.6 PRESSURE: 47802000 55.4259 -176.282 -16.3617 -176.282 -103.782 -28.3847 -16.3617 -28.3847 -994.745 GPRESSURE: 47802000 65.5395 -279.491 -38.2746 -138.178 -259.137 -43.4666 102.9 143.749 -838.624 PRESSAVG: 47802000 29.5939 11.9654 40.7424 11.9654 -5.02695 -11.6429 40.7424 -11.6429 5.60535 GPRESSAVG: 47802000 29.0676 12.0947 39.3549 14.1284 -6.28239 -11.9051 41.0469 -11.7002 6.14571 TIMING: 47802000 CPU: 45195.6, 0.0084549/step Wall: 45195.6, 0.0084549/step, 5.16218 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47802000 1900.3922 10281.3672 6905.0256 84.7555 -67966.4988 -535.3197 0.0000 0.0000 22015.8338 -27314.4441 311.1649 -49330.2779 -27146.4421 310.4549 -347.7003 -344.0738 311219.1412 10.0574 9.6436 PRESSURE: 47802500 171.014 -78.0539 53.0459 -78.0539 605.128 -330.981 53.0459 -330.981 436.963 GPRESSURE: 47802500 361.804 -58.8839 -64.6948 -146.259 465.268 -473.514 113.457 -244.355 446.98 PRESSAVG: 47802500 90.4663 -21.5805 12.9168 -21.5805 -25.0594 -60.6414 12.9168 -60.6414 -4.61914 GPRESSAVG: 47802500 89.3192 -23.1845 12.5257 -22.8669 -25.3449 -60.6819 12.0374 -60.8143 -5.26582 TIMING: 47802500 CPU: 45199.8, 0.00851124/step Wall: 45199.8, 0.00851124/step, 5.1954 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47802500 1894.8068 10443.7167 6913.2072 78.1271 -67853.5805 -672.2410 0.0000 0.0000 22145.3860 -27050.5776 312.9960 -49195.9636 -26880.8589 311.5998 404.3687 424.6838 310133.0958 20.2626 19.5695 PRESSURE: 47803000 486.504 -403.763 85.6823 -403.763 635.548 30.4961 85.6823 30.4961 -448.749 GPRESSURE: 47803000 326.789 -333.764 161.627 -509.531 697.652 23.6993 5.1624 65.392 -363.612 PRESSAVG: 47803000 21.2199 -71.5864 16.96 -71.5864 -15.7064 -57.1689 16.96 -57.1689 -36.683 GPRESSAVG: 47803000 20.3784 -70.7051 17.4306 -72.1575 -15.476 -54.5722 19.5516 -54.2975 -36.883 TIMING: 47803000 CPU: 45204, 0.00847007/step Wall: 45204, 0.00847008/step, 5.1691 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47803000 1893.2982 10417.7393 6899.5773 90.2084 -67696.9993 -772.8325 0.0000 0.0000 21894.1797 -27274.8289 309.4455 -49169.0087 -27104.4679 311.7342 224.4346 220.2765 312208.1289 -10.3898 -10.6602 LDB: ============= START OF LOAD BALANCING ============== 45206.9 LDB: ============== END OF LOAD BALANCING =============== 45206.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45206.9 LDB: ============= START OF LOAD BALANCING ============== 45207.2 LDB: Largest compute 145 load 0.047503 is 15.9% of average load 0.299343 LDB: Average compute 0.010223 is 3.4% of average load 0.299343 LDB: TIME 45207.2 LOAD: AVG 0.299343 MAX 0.324275 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45207.2 LOAD: AVG 0.299343 MAX 0.324275 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45207.2 LOAD: AVG 0.299343 MAX 0.315013 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45207.2 LDB: =============== DONE WITH MIGRATION ================ 45207.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47803500 788.621 -207.525 680.324 -207.525 -30.4932 103.071 680.324 103.071 511.988 GPRESSURE: 47803500 804.972 -286.365 738.383 -305.004 72.2496 -80.4834 517.843 111.959 509.673 PRESSAVG: 47803500 36.1067 -85.2094 -42.3299 -85.2094 -64.1836 -23.4875 -42.3299 -23.4875 20.2081 GPRESSAVG: 47803500 37.5227 -87.7335 -42.6136 -84.2313 -64.656 -25.4497 -43.0641 -24.68 20.9073 TIMING: 47803500 CPU: 45208.3, 0.00846237/step Wall: 45208.3, 0.00846237/step, 5.16322 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47803500 1932.3741 10351.4851 6870.6065 83.2691 -68181.6997 -332.4781 0.0000 0.0000 21936.1212 -27340.3217 310.0383 -49276.4429 -27172.0632 309.6125 423.3718 462.2984 309823.0679 -2.6229 -2.0753 PRESSURE: 47804000 -689.602 -276.354 182.624 -276.354 -334.417 -107.261 182.624 -107.261 211.837 GPRESSURE: 47804000 -433.597 -205.746 261.772 -388.9 -405.355 71.937 142.954 31.987 112.899 PRESSAVG: 47804000 28.8106 16.1336 -13.4056 16.1336 -50.6331 -43.9076 -13.4056 -43.9076 22.2961 GPRESSAVG: 47804000 30.4223 17.7935 -12.1226 16.6449 -51.8359 -43.595 -14.4959 -42.0093 22.5016 TIMING: 47804000 CPU: 45212.5, 0.00847049/step Wall: 45212.5, 0.00847049/step, 5.167 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47804000 1897.2855 10323.6723 6829.5567 87.5609 -67297.0401 -864.3870 0.0000 0.0000 21909.7574 -27113.5943 309.6657 -49023.3517 -26944.7820 310.4062 -270.7274 -242.0178 311928.0632 0.1579 0.3627 PRESSURE: 47804500 -81.6392 -265.28 138.324 -265.28 -338.884 518.958 138.324 518.958 168.274 GPRESSURE: 47804500 -95.4746 -319.132 133.397 -373.974 -247.015 524.087 -39.2281 620.594 145.178 PRESSAVG: 47804500 19.0725 -28.9488 23.2791 -28.9488 0.938156 -26.2526 23.2791 -26.2526 -33.1831 GPRESSAVG: 47804500 18.2888 -29.6633 22.3611 -30.1591 0.570475 -25.539 25.0224 -26.0593 -33.1737 TIMING: 47804500 CPU: 45216.8, 0.00855549/step Wall: 45216.8, 0.00855549/step, 5.21766 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47804500 1857.7820 10269.3378 6844.7313 81.5236 -67424.6893 -745.1891 0.0000 0.0000 22152.5791 -26963.9245 313.0976 -49116.5036 -26793.1440 312.1535 -84.0831 -65.7704 312188.4259 -4.3908 -4.7715 LDB: ============= START OF LOAD BALANCING ============== 45220.5 LDB: ============== END OF LOAD BALANCING =============== 45220.5 LDB: =============== DONE WITH MIGRATION ================ 45220.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45220.8 LDB: Largest compute 145 load 0.049412 is 16.4% of average load 0.301247 LDB: Average compute 0.010256 is 3.4% of average load 0.301247 LDB: TIME 45220.8 LOAD: AVG 0.301247 MAX 0.329253 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45220.8 LOAD: AVG 0.301247 MAX 0.329253 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45220.8 LOAD: AVG 0.301247 MAX 0.317628 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45220.8 LDB: =============== DONE WITH MIGRATION ================ 45220.8 Info: useSync: 1 useProxySync: 0 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 665.779 -306.579 -235.172 -306.579 14.0285 237.445 -235.172 237.445 404.349 GPRESSURE: 47805000 466.979 -429.448 -113.672 -339.967 179.748 299.842 -280.137 55.5737 430.526 PRESSAVG: 47805000 -14.4295 12.1325 -4.70766 12.1325 21.3379 23.8465 -4.70766 23.8465 -6.07826 GPRESSAVG: 47805000 -13.4715 12.7421 -3.40704 12.8344 20.6367 24.5829 -4.56267 25.138 -6.22897 TIMING: 47805000 CPU: 45221.1, 0.00854257/step Wall: 45221.1, 0.00854257/step, 5.20859 hours remaining, 3875.628906 MB of memory 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 1849.0464 10269.8531 6909.5705 85.9796 -67953.4915 -450.7767 0.0000 0.0000 22204.2756 -27085.5431 313.8283 -49289.8187 -26910.8782 311.8849 361.3856 359.0842 309785.1033 0.2767 0.3121 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47805000 PRESSURE: 47805500 5.59897 -200.688 219.196 -200.688 -278.785 -472.085 219.196 -472.085 -482.335 GPRESSURE: 47805500 -40.3474 -155.601 374.744 -275.863 -282.957 -432.487 396.956 -366.044 -319.263 PRESSAVG: 47805500 -28.1603 -24.5008 24.5709 -24.5008 -27.925 -6.60898 24.5709 -6.60898 7.87125 GPRESSAVG: 47805500 -28.6493 -25.921 25.8598 -25.5512 -29.4759 -7.74896 23.2204 -6.19167 8.53455 TIMING: 47805500 CPU: 45225.3, 0.00843904/step Wall: 45225.3, 0.00843904/step, 5.1443 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47805500 1806.6221 10380.5915 6850.9632 79.4105 -67549.7545 -760.8259 0.0000 0.0000 22086.0224 -27106.9708 312.1569 -49192.9932 -26923.7784 311.0647 -251.8404 -214.1890 311206.2359 -16.0714 -16.5302 PRESSURE: 47806000 836.91 -23.0744 38.8783 -23.0744 320.44 351.682 38.8783 351.682 378.671 GPRESSURE: 47806000 772.319 -153.846 67.5583 -73.2211 493.953 132.006 -133.265 134.271 345.849 PRESSAVG: 47806000 -14.291 -11.4252 21.8396 -11.4252 4.62557 -0.478355 21.8396 -0.478355 0.731185 GPRESSAVG: 47806000 -12.9852 -11.8612 20.3597 -13.4042 6.17128 -1.72345 22.6682 -0.02992 -1.72759 TIMING: 47806000 CPU: 45229.5, 0.00848242/step Wall: 45229.5, 0.00848242/step, 5.16956 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47806000 1863.7689 10372.2525 6929.1996 78.2761 -67895.6634 -545.5878 0.0000 0.0000 22215.1710 -26982.5830 313.9823 -49197.7540 -26810.4597 311.3011 512.0070 537.3737 309776.1689 -2.9781 -2.8472 LDB: ============= START OF LOAD BALANCING ============== 45234 LDB: ============== END OF LOAD BALANCING =============== 45234 LDB: =============== DONE WITH MIGRATION ================ 45234 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45234.3 LDB: Largest compute 145 load 0.045218 is 15.0% of average load 0.301878 LDB: Average compute 0.010295 is 3.4% of average load 0.301878 LDB: TIME 45234.4 LOAD: AVG 0.301878 MAX 0.333138 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45234.4 LOAD: AVG 0.301878 MAX 0.333138 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45234.4 LOAD: AVG 0.301878 MAX 0.318388 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45234.4 LDB: =============== DONE WITH MIGRATION ================ 45234.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47806500 662.07 57.5418 -47.6549 57.5418 -393.091 25.0431 -47.6549 25.0431 478.331 GPRESSURE: 47806500 522.511 -216.678 -74.5977 -93.2059 -226.851 3.63588 -84.0953 29.9744 465.742 PRESSAVG: 47806500 -32.2102 -36.2655 43.7526 -36.2655 48.5893 -27.808 43.7526 -27.808 3.96552 GPRESSAVG: 47806500 -31.9909 -36.8578 44.2912 -37.567 49.899 -28.5566 42.5473 -28.1507 2.30789 TIMING: 47806500 CPU: 45233.7, 0.00844029/step Wall: 45233.7, 0.00844029/step, 5.14271 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47806500 1850.4904 10403.0746 6872.6191 74.9400 -67942.5131 -620.5447 0.0000 0.0000 22016.6371 -27345.2965 311.1763 -49361.9336 -27171.1936 310.9765 249.1036 253.8006 309539.2895 6.7815 6.7387 PRESSURE: 47807000 -8.21511 -168.878 -42.8033 -168.878 201.083 117.033 -42.8033 117.033 -55.9561 GPRESSURE: 47807000 -13.2039 -172.76 129.495 -407.093 251.18 15.7937 95.8247 57.4929 -114.188 PRESSAVG: 47807000 -48.9497 -22.304 -27.8763 -22.304 37.9201 30.5905 -27.8763 30.5905 -11.2779 GPRESSAVG: 47807000 -50.8117 -22.1513 -26.818 -24.3414 36.5284 31.0627 -28.1512 30.9916 -11.2581 TIMING: 47807000 CPU: 45237.9, 0.00837232/step Wall: 45237.9, 0.00837232/step, 5.10014 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47807000 1795.3140 10379.4157 6880.1456 73.2056 -67730.2330 -754.2891 0.0000 0.0000 21907.7607 -27448.6804 309.6375 -49356.4411 -27281.8556 309.6415 45.6373 41.2626 309741.9616 -7.4358 -8.5138 PRESSURE: 47807500 67.2413 -187.197 -677.327 -187.197 139.263 -19.7073 -677.327 -19.7073 36.5954 GPRESSURE: 47807500 11.0943 -202.087 -628.861 -124.068 237.258 8.72688 -263.582 -119.934 34.7242 PRESSAVG: 47807500 -0.198434 -28.1688 -78.7425 -28.1688 -14.3787 -54.6101 -78.7425 -54.6101 -18.2886 GPRESSAVG: 47807500 -1.02503 -29.0217 -78.6652 -25.4834 -13.1554 -53.4308 -78.0168 -53.6705 -19.7129 TIMING: 47807500 CPU: 45242.1, 0.00844721/step Wall: 45242.1, 0.00844721/step, 5.14458 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47807500 1864.2922 10322.5745 6906.0234 74.7862 -67652.3765 -626.5811 0.0000 0.0000 21899.0854 -27212.1960 309.5148 -49111.2813 -27046.8625 310.3474 81.0333 94.3587 311762.6372 -10.9552 -11.2978 LDB: ============= START OF LOAD BALANCING ============== 45247.5 LDB: ============== END OF LOAD BALANCING =============== 45247.5 LDB: =============== DONE WITH MIGRATION ================ 45247.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45247.8 LDB: Largest compute 89 load 0.042596 is 14.2% of average load 0.299234 LDB: Average compute 0.010212 is 3.4% of average load 0.299234 LDB: TIME 45247.8 LOAD: AVG 0.299234 MAX 0.322337 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45247.8 LOAD: AVG 0.299234 MAX 0.322337 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45247.8 LOAD: AVG 0.299234 MAX 0.315474 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45247.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45247.8 PRESSURE: 47808000 -527.291 -45.048 185.319 -45.048 -775.097 86.3276 185.319 86.3276 -1018.5 GPRESSURE: 47808000 -503.772 -237.794 -8.88984 -170.259 -717.453 177.319 78.2681 211.938 -1021.37 PRESSAVG: 47808000 -44.6332 75.8647 -41.7346 75.8647 -38.4818 -5.44011 -41.7346 -5.44011 36.5302 GPRESSAVG: 47808000 -43.4666 80.8535 -41.8964 74.8657 -37.7178 -4.85671 -43.0998 -3.76876 37.967 TIMING: 47808000 CPU: 45246.4, 0.00841193/step Wall: 45246.4, 0.00841193/step, 5.12193 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47808000 1914.2998 10325.5858 6885.8017 98.2946 -67480.8560 -703.5741 0.0000 0.0000 22034.7826 -26925.6658 311.4327 -48960.4484 -26751.4366 311.2446 -773.6286 -747.5314 311806.6692 -15.5282 -14.4058 PRESSURE: 47808500 53.6078 -157.453 -163.596 -157.453 89.8544 -69.4589 -163.596 -69.4589 393.698 GPRESSURE: 47808500 94.8482 -156.269 -208.681 -277.186 51.2426 -88.2013 -310.688 64.483 404.327 PRESSAVG: 47808500 42.3972 45.3997 -36.1003 45.3997 -77.9817 -35.5185 -36.1003 -35.5185 9.07801 GPRESSAVG: 47808500 42.9681 44.1178 -35.6875 46.8976 -81.1322 -34.0803 -35.2219 -37.0092 9.32643 TIMING: 47808500 CPU: 45250.5, 0.00838371/step Wall: 45250.5, 0.00838371/step, 5.10358 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47808500 1885.8956 10414.4305 6837.9429 80.0559 -67655.1160 -483.4326 0.0000 0.0000 22054.2733 -26865.9504 311.7082 -48920.2237 -26694.0985 312.0884 179.0535 183.4726 310953.9075 -8.8355 -9.6126 PRESSURE: 47809000 191.192 54.8498 130.015 54.8498 -551.356 -2.67346 130.015 -2.67346 -73.4571 GPRESSURE: 47809000 260.872 113.658 9.54614 191.287 -581.672 -168.825 48.4874 -221.216 -66.7876 PRESSAVG: 47809000 46.4744 -6.09863 -28.9292 -6.09863 -76.3599 -52.0452 -28.9292 -52.0452 -3.66413 GPRESSAVG: 47809000 45.8275 -3.49612 -28.7916 -7.00487 -74.5258 -51.2973 -30.2236 -51.3745 -3.66283 TIMING: 47809000 CPU: 45254.7, 0.00834944/step Wall: 45254.7, 0.00834944/step, 5.08156 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47809000 1880.0069 10497.3214 6876.9516 81.2564 -67586.7418 -598.6174 0.0000 0.0000 21853.2653 -26996.5576 308.8672 -48849.8229 -26827.3604 312.2722 -144.5404 -129.1961 312749.3281 -11.1832 -10.7870 PRESSURE: 47809500 204.03 -180.637 -190.121 -180.637 -746.315 67.4169 -190.121 67.4169 -902.208 GPRESSURE: 47809500 100.536 -156.053 -126.478 -24.4261 -580.945 -42.3192 -224.888 109.86 -910.541 PRESSAVG: 47809500 113.291 -6.21947 -37.9761 -6.21947 -95.9673 -32.0127 -37.9761 -32.0127 -26.5085 GPRESSAVG: 47809500 112.716 -6.6033 -39.6869 -5.7597 -94.5412 -32.3275 -34.7079 -33.2049 -26.4826 TIMING: 47809500 CPU: 45258.9, 0.00842422/step Wall: 45258.9, 0.00842422/step, 5.1259 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47809500 1896.4498 10443.7708 6854.0172 80.8398 -67954.1793 -445.0862 0.0000 0.0000 21985.9740 -27138.2138 310.7429 -49124.1878 -26964.2577 310.8056 -481.4978 -463.6497 312267.8038 -3.0617 -2.7694 LDB: ============= START OF LOAD BALANCING ============== 45260.9 LDB: ============== END OF LOAD BALANCING =============== 45260.9 LDB: =============== DONE WITH MIGRATION ================ 45260.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45261.2 LDB: Largest compute 2970 load 0.042314 is 14.1% of average load 0.299378 LDB: Average compute 0.010201 is 3.4% of average load 0.299378 LDB: TIME 45261.2 LOAD: AVG 0.299378 MAX 0.323869 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45261.2 LOAD: AVG 0.299378 MAX 0.323869 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45261.2 LOAD: AVG 0.299378 MAX 0.315779 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45261.3 LDB: =============== DONE WITH MIGRATION ================ 45261.3 Info: useSync: 1 useProxySync: 0 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 -856.471 267.439 54.5077 267.439 -352.794 -212.706 54.5077 -212.706 -712.768 GPRESSURE: 47810000 -921.655 319.332 -2.90226 121.832 -218.445 -189.186 64.2708 -16.4384 -719.807 PRESSAVG: 47810000 39.9547 -40.5293 -12.6987 -40.5293 -17.8127 -54.8247 -12.6987 -54.8247 -25.5753 GPRESSAVG: 47810000 38.6132 -41.8867 -13.0607 -40.9872 -16.1859 -56.2146 -12.257 -53.6846 -27.6252 TIMING: 47810000 CPU: 45263.2, 0.00853113/step Wall: 45263.2, 0.00853113/step, 5.18977 hours remaining, 3875.628906 MB of memory 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 1844.8031 10370.8559 6874.4597 93.5347 -67845.5844 -571.8468 0.0000 0.0000 22076.4213 -27157.3565 312.0212 -49233.7778 -26982.4139 311.4440 -640.6776 -619.9691 313705.0362 -1.1445 -1.7326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47810000 PRESSURE: 47810500 322.422 -161.359 -81.4332 -161.359 41.0584 122.514 -81.4332 122.514 514.521 GPRESSURE: 47810500 210.226 -248.438 -171.053 -78.7757 159.551 88.6264 131.734 250.409 560.225 PRESSAVG: 47810500 30.3928 -75.6387 -21.2832 -75.6387 -27.3182 -36.8649 -21.2832 -36.8649 5.29351 GPRESSAVG: 47810500 30.6672 -75.1761 -19.7653 -72.4346 -27.4587 -36.6444 -20.8943 -35.3092 8.69829 TIMING: 47810500 CPU: 45267.4, 0.00839085/step Wall: 45267.4, 0.00839085/step, 5.10327 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47810500 1897.0697 10406.3256 6860.7023 77.9591 -67572.6005 -575.3134 0.0000 0.0000 21829.4255 -27076.4318 308.5303 -48905.8573 -26906.9946 310.4624 292.6670 310.0008 312497.5748 2.7894 3.9689 PRESSURE: 47811000 412.282 -204.83 282.07 -204.83 -439.321 -73.4722 282.07 -73.4722 427.959 GPRESSURE: 47811000 464.846 -100.463 230.56 -192.787 -236.833 -17.3279 306.636 -57.3474 207.4 PRESSAVG: 47811000 79.2461 -49.8015 4.24349 -49.8015 -36.0263 13.2341 4.24349 13.2341 -10.0204 GPRESSAVG: 47811000 78.5307 -50.7529 3.81309 -51.4475 -37.5029 14.8332 2.61924 13.7875 -10.8312 TIMING: 47811000 CPU: 45271.6, 0.00845539/step Wall: 45271.6, 0.00845539/step, 5.14135 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47811000 1839.7992 10440.7636 6846.0753 77.5164 -67745.8062 -595.2380 0.0000 0.0000 22102.4567 -27034.4330 312.3892 -49136.8897 -26864.1888 311.1277 133.6403 145.1376 311117.2459 11.0665 10.0655 LDB: ============= START OF LOAD BALANCING ============== 45274.4 LDB: ============== END OF LOAD BALANCING =============== 45274.4 LDB: =============== DONE WITH MIGRATION ================ 45274.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45274.8 LDB: Largest compute 2942 load 0.044135 is 14.8% of average load 0.298783 LDB: Average compute 0.010200 is 3.4% of average load 0.298783 LDB: TIME 45274.8 LOAD: AVG 0.298783 MAX 0.330348 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45274.8 LOAD: AVG 0.298783 MAX 0.330348 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45274.8 LOAD: AVG 0.298783 MAX 0.315015 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45274.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45274.8 PRESSURE: 47811500 139.938 -174.907 -116.16 -174.907 -312.751 -172.784 -116.16 -172.784 611.527 GPRESSURE: 47811500 184.163 -246.031 -71.2545 -142.831 -216.861 -306.767 -122.562 -2.09732 535.478 PRESSAVG: 47811500 6.98159 -54.3919 2.59323 -54.3919 -21.3669 15.9925 2.59323 15.9925 -28.915 GPRESSAVG: 47811500 6.43056 -53.5078 0.627158 -54.0306 -19.7282 13.3638 8.00567 18.3816 -29.031 TIMING: 47811500 CPU: 45275.9, 0.00847386/step Wall: 45275.9, 0.00847386/step, 5.1514 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47811500 1874.3059 10290.4406 6840.7304 86.2348 -67624.7247 -548.2913 0.0000 0.0000 21982.6017 -27098.7027 310.6952 -49081.3043 -26921.1980 310.3265 146.2381 167.5932 312919.7603 -14.4334 -14.1096 PRESSURE: 47812000 22.4654 122.366 110.638 122.366 40.5946 312.8 110.638 312.8 -122.239 GPRESSURE: 47812000 62.2418 208.4 20.0894 113.093 -103.405 209.11 -47.8378 522.876 45.3096 PRESSAVG: 47812000 -13.5107 -1.63534 38.5459 -1.63534 -74.2035 59.6913 38.5459 59.6913 45.1862 GPRESSAVG: 47812000 -13.5051 -0.751662 38.5259 0.0888432 -74.4666 60.956 38.7719 59.4891 45.6658 TIMING: 47812000 CPU: 45280.1, 0.00843788/step Wall: 45280.1, 0.00843788/step, 5.12836 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47812000 1843.3207 10411.3084 6841.3568 90.8088 -67644.0165 -596.1852 0.0000 0.0000 21937.6702 -27115.7369 310.0602 -49053.4071 -26938.5094 311.0135 -19.7263 1.3821 312504.1998 -14.1760 -14.1020 PRESSURE: 47812500 580.919 -220.184 -172.556 -220.184 44.4875 -343.001 -172.556 -343.001 447.483 GPRESSURE: 47812500 619.181 -220.08 -207.416 -52.5093 19.277 -493.675 -140.363 -350.349 450.937 PRESSAVG: 47812500 20.2008 -38.7776 -15.7924 -38.7776 -4.81924 -24.0535 -15.7924 -24.0535 -19.1927 GPRESSAVG: 47812500 22.0624 -38.8873 -14.1617 -38.4719 -6.32612 -23.6782 -15.8643 -25.1946 -19.9544 TIMING: 47812500 CPU: 45284.3, 0.00844523/step Wall: 45284.3, 0.00844523/step, 5.13165 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47812500 1863.3610 10410.2885 6860.3403 85.2221 -67958.3039 -514.6024 0.0000 0.0000 22020.5973 -27233.0972 311.2323 -49253.6945 -27056.2231 310.9991 357.6299 363.1317 311215.2773 -1.2704 -1.4061 LDB: ============= START OF LOAD BALANCING ============== 45288 LDB: ============== END OF LOAD BALANCING =============== 45288 LDB: =============== DONE WITH MIGRATION ================ 45288 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45288.3 LDB: Largest compute 145 load 0.046712 is 15.6% of average load 0.299418 LDB: Average compute 0.010211 is 3.4% of average load 0.299418 LDB: TIME 45288.3 LOAD: AVG 0.299418 MAX 0.322187 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45288.3 LOAD: AVG 0.299418 MAX 0.322187 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45288.3 LOAD: AVG 0.299418 MAX 0.315742 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45288.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45288.3 PRESSURE: 47813000 31.2028 -184.645 -756.131 -184.645 -387.288 -51.3461 -756.131 -51.3461 -407.479 GPRESSURE: 47813000 -73.0753 -33.9143 -561.614 -188.879 -281.261 -18.037 -759.605 -72.1656 -336.613 PRESSAVG: 47813000 6.04227 -47.0429 -9.79166 -47.0429 -49.7022 -69.9779 -9.79166 -69.9779 -12.3359 GPRESSAVG: 47813000 5.75123 -46.3854 -9.453 -47.0786 -47.323 -67.2582 -10.2056 -69.6186 -14.4909 TIMING: 47813000 CPU: 45288.6, 0.00850038/step Wall: 45288.6, 0.00850038/step, 5.16398 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47813000 1869.1431 10396.4242 6837.0765 83.9647 -67704.7357 -680.0698 0.0000 0.0000 21912.5082 -27285.6888 309.7046 -49198.1970 -27105.2046 309.4893 -254.5214 -230.3165 311646.8532 -18.6653 -18.6875 PRESSURE: 47813500 -17.1091 84.5417 -183.574 84.5417 156.605 15.9604 -183.574 15.9604 -393.921 GPRESSURE: 47813500 -0.918619 -25.7191 16.9637 251.077 244.97 4.86661 -212.327 221.362 -349.225 PRESSAVG: 47813500 97.0763 22.905 -89.9416 22.905 -158.324 -39.3211 -89.9416 -39.3211 17.8744 GPRESSAVG: 47813500 98.9633 22.8163 -89.1322 21.5298 -158.213 -39.7656 -89.6654 -38.0116 19.6761 TIMING: 47813500 CPU: 45292.8, 0.00844953/step Wall: 45292.8, 0.00844953/step, 5.13192 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47813500 1906.4441 10356.6460 6839.7342 88.8722 -67682.1922 -577.7620 0.0000 0.0000 21869.8564 -27198.4013 309.1017 -49068.2577 -27031.8101 309.9951 -84.8083 -35.0578 312107.4338 -14.4577 -13.1911 PRESSURE: 47814000 100.506 285.087 203.058 285.087 179.881 -120.205 203.058 -120.205 -314.948 GPRESSURE: 47814000 12.883 183.863 126.06 407.517 100.144 -84.9398 337.135 -225.039 -102.001 PRESSAVG: 47814000 29.1099 -6.82769 -41.1398 -6.82769 -3.0563 -48.8404 -41.1398 -48.8404 -0.512478 GPRESSAVG: 47814000 29.1099 -5.30126 -41.5404 -6.78069 -4.70605 -50.1671 -41.2489 -47.9769 0.134951 TIMING: 47814000 CPU: 45297, 0.00841204/step Wall: 45297, 0.00841204/step, 5.10798 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47814000 1865.6483 10433.9270 6849.1704 92.8043 -67502.4685 -583.5479 0.0000 0.0000 22004.3812 -26840.0853 311.0031 -48844.4664 -26665.9285 311.5834 -11.5200 3.6753 313377.5080 8.5137 8.1796 LDB: ============= START OF LOAD BALANCING ============== 45301.5 LDB: ============== END OF LOAD BALANCING =============== 45301.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45301.5 LDB: ============= START OF LOAD BALANCING ============== 45301.8 LDB: Largest compute 87 load 0.045243 is 15.1% of average load 0.299529 LDB: Average compute 0.010217 is 3.4% of average load 0.299529 LDB: TIME 45301.8 LOAD: AVG 0.299529 MAX 0.32725 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45301.8 LOAD: AVG 0.299529 MAX 0.32725 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45301.8 LOAD: AVG 0.299529 MAX 0.31547 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45301.8 LDB: =============== DONE WITH MIGRATION ================ 45301.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47814500 -22.1 -164.782 154.175 -164.782 -87.1905 -51.9798 154.175 -51.9798 127.075 GPRESSURE: 47814500 188.92 28.221 149.395 -93.2571 -120.418 10.3478 225.53 -277.945 59.0753 PRESSAVG: 47814500 104.947 -19.7716 -43.552 -19.7716 -76.5751 -33.0768 -43.552 -33.0768 -5.76464 GPRESSAVG: 47814500 105.658 -20.0875 -43.3139 -19.5367 -76.1132 -32.5917 -44.0899 -35.1029 -4.52671 TIMING: 47814500 CPU: 45301.2, 0.00842287/step Wall: 45301.2, 0.00842287/step, 5.11338 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47814500 1853.4741 10255.6958 6946.1246 80.5030 -67622.6976 -566.5602 0.0000 0.0000 21874.3498 -27179.1104 309.1652 -49053.4602 -27002.6107 311.4549 5.9283 42.5257 311304.6285 7.5358 8.3393 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 -101.263 262.528 1.00721 262.528 -164.246 11.021 1.00721 11.021 10.5679 GPRESSURE: 47815000 -106.404 120.104 36.9746 371.086 -202.562 -19.3731 -5.03124 55.7336 102.408 PRESSAVG: 47815000 70.0584 -0.0281659 3.05061 -0.0281659 -47.1413 -67.9659 3.05061 -67.9659 -27.4522 GPRESSAVG: 47815000 69.1915 1.19101 4.82627 2.30949 -48.7417 -68.9267 1.50591 -66.3634 -27.2382 TIMING: 47815000 CPU: 45305.4, 0.0084867/step Wall: 45305.4, 0.0084867/step, 5.15096 hours remaining, 3875.628906 MB of memory 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 1802.1084 10412.9554 6921.5012 82.3045 -67603.1547 -953.4853 0.0000 0.0000 21695.1851 -27642.5854 306.6330 -49337.7704 -27482.1211 309.1233 -84.9806 -68.8524 310556.0965 -1.5117 -2.2628 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47815000 PRESSURE: 47815500 -27.252 250.392 -559.417 250.392 35.2233 -284.147 -559.417 -284.147 203.865 GPRESSURE: 47815500 -74.0692 208.391 -483.554 169.234 160.965 -254.716 -549.125 -11.5458 208.955 PRESSAVG: 47815500 27.3776 24.7174 -39.7716 24.7174 -12.3698 -63.5952 -39.7716 -63.5952 -34.1265 GPRESSAVG: 47815500 29.6862 21.2968 -39.302 23.508 -12.3649 -65.0536 -39.2761 -62.8016 -33.7632 TIMING: 47815500 CPU: 45309.7, 0.0084462/step Wall: 45309.7, 0.00844619/step, 5.1252 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47815500 1884.7081 10465.4115 6888.9525 85.3188 -68063.8753 -493.8849 0.0000 0.0000 21862.9072 -27370.4621 309.0035 -49233.3693 -27202.6525 309.4497 70.6122 98.6169 311310.6045 -6.3729 -5.4806 LDB: ============= START OF LOAD BALANCING ============== 45315 LDB: ============== END OF LOAD BALANCING =============== 45315 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45315 LDB: ============= START OF LOAD BALANCING ============== 45315.3 LDB: Largest compute 145 load 0.043869 is 14.6% of average load 0.300369 LDB: Average compute 0.010257 is 3.4% of average load 0.300369 LDB: TIME 45315.3 LOAD: AVG 0.300369 MAX 0.322767 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45315.3 LOAD: AVG 0.300369 MAX 0.322767 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45315.3 LOAD: AVG 0.300369 MAX 0.316471 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45315.3 LDB: =============== DONE WITH MIGRATION ================ 45315.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47816000 -155.132 -6.15857 353.693 -6.15857 -5.12854 -319.47 353.693 -319.47 -73.8092 GPRESSURE: 47816000 -58.7965 -98.5569 399.903 -0.215757 -103.583 -218.671 257.471 -267.412 8.17028 PRESSAVG: 47816000 8.88479 -50.4276 32.7438 -50.4276 12.362 -69.8 32.7438 -69.8 -29.0268 GPRESSAVG: 47816000 11.5605 -50.265 31.0349 -50.46 12.5593 -71.1158 36.7169 -70.1425 -27.6726 TIMING: 47816000 CPU: 45313.9, 0.00845821/step Wall: 45313.9, 0.00845821/step, 5.13131 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47816000 1896.8626 10160.6436 6854.6589 82.4635 -67857.9057 -586.7672 0.0000 0.0000 21943.0395 -27507.0048 310.1361 -49450.0444 -27329.0031 309.2442 -78.0232 -51.4031 309758.6333 -2.5933 -1.1842 PRESSURE: 47816500 -22.9164 -334.718 41.8598 -334.718 -36.0543 486.025 41.8598 486.025 -233.326 GPRESSURE: 47816500 -107.352 -291.736 141.865 -432.055 -63.8121 425.597 112.843 440.25 -102.005 PRESSAVG: 47816500 -53.4701 -7.10612 10.1179 -7.10612 2.59374 5.45775 10.1179 5.45775 -16.6504 GPRESSAVG: 47816500 -55.2057 -9.46141 9.89933 -5.56377 3.56885 7.06242 8.71913 4.08084 -15.5525 TIMING: 47816500 CPU: 45318.1, 0.00840226/step Wall: 45318.1, 0.00840226/step, 5.0962 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47816500 1840.1509 10204.8957 6859.1717 79.7627 -67647.6978 -612.3013 0.0000 0.0000 21899.9726 -27376.0454 309.5274 -49276.0180 -27203.3425 309.6886 -97.4323 -91.0563 311572.8425 -22.5089 -22.3964 PRESSURE: 47817000 113.15 -38.3934 -125.479 -38.3934 181.402 81.734 -125.479 81.734 312.653 GPRESSURE: 47817000 175.676 -8.57147 74.1231 5.53936 194.448 -19.4868 -168.084 122.94 336.2 PRESSAVG: 47817000 -54.8224 -4.71604 -86.0765 -4.71604 -11.3587 -117.196 -86.0765 -117.196 13.8412 GPRESSAVG: 47817000 -54.7638 -4.72165 -85.6215 -5.98691 -9.65522 -117.143 -83.4154 -119.51 13.5569 TIMING: 47817000 CPU: 45322.3, 0.00844456/step Wall: 45322.3, 0.00844456/step, 5.12069 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47817000 1838.5921 10388.5480 6872.8077 81.0120 -67821.9246 -572.5944 0.0000 0.0000 21915.8499 -27297.7093 309.7518 -49213.5592 -27126.2900 310.4444 202.4019 235.4414 310199.1858 -17.4466 -16.9540 PRESSURE: 47817500 355.423 347.204 95.4712 347.204 -203.098 -305.24 95.4712 -305.24 -2.53733 GPRESSURE: 47817500 544.623 181.431 -17.2107 309.133 -390.281 -299.507 1.01922 -142.23 104.944 PRESSAVG: 47817500 5.55899 3.54577 -84.0868 3.54577 -41.0476 -44.7236 -84.0868 -44.7236 -18.4082 GPRESSAVG: 47817500 6.16208 5.09866 -85.2286 7.46519 -39.3012 -45.8087 -84.8507 -44.7085 -16.6362 TIMING: 47817500 CPU: 45326.5, 0.00842553/step Wall: 45326.5, 0.00842553/step, 5.10798 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47817500 1837.7715 10337.3909 6869.3249 86.2167 -67752.5705 -568.4440 0.0000 0.0000 21844.7491 -27345.5616 308.7469 -49190.3106 -27183.9554 309.5424 49.9292 86.4288 311276.2541 -17.9656 -16.5918 LDB: ============= START OF LOAD BALANCING ============== 45328.5 LDB: ============== END OF LOAD BALANCING =============== 45328.5 LDB: =============== DONE WITH MIGRATION ================ 45328.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45328.8 LDB: Largest compute 490 load 0.042239 is 14.1% of average load 0.300465 LDB: Average compute 0.010212 is 3.4% of average load 0.300465 LDB: TIME 45328.8 LOAD: AVG 0.300465 MAX 0.321094 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45328.8 LOAD: AVG 0.300465 MAX 0.321094 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45328.8 LOAD: AVG 0.300465 MAX 0.316917 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45328.8 LDB: =============== DONE WITH MIGRATION ================ 45328.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47818000 -231.687 413.12 -64.2047 413.12 210.777 -134.638 -64.2047 -134.638 -68.6404 GPRESSURE: 47818000 -198.639 434.114 -194.037 228.252 110.849 -171.939 41.8433 -130.346 87.2276 PRESSAVG: 47818000 49.9612 -57.8587 -25.394 -57.8587 0.446954 -104.979 -25.394 -104.979 8.65165 GPRESSAVG: 47818000 49.8625 -60.9788 -26.4209 -61.5084 0.600253 -103.453 -22.0271 -105.856 9.35481 TIMING: 47818000 CPU: 45330.8, 0.00848136/step Wall: 45330.8, 0.00848136/step, 5.14065 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47818000 1815.2625 10434.9212 6833.4581 87.6666 -67685.4211 -657.1850 0.0000 0.0000 22030.1525 -27141.1451 311.3673 -49171.2977 -26970.0603 310.2267 -29.8503 -0.1872 310728.2279 19.6866 19.9392 PRESSURE: 47818500 -295.948 -37.8616 75.6061 -37.8616 -554.301 91.767 75.6061 91.767 -150.376 GPRESSURE: 47818500 -180.877 -120.907 27.621 208.568 -558.945 -37.3016 234.848 46.0824 -208.042 PRESSAVG: 47818500 -14.0307 -42.683 -28.9121 -42.683 50.5031 -93.4058 -28.9121 -93.4058 41.2097 GPRESSAVG: 47818500 -15.1709 -42.0914 -28.8309 -43.3409 51.1297 -92.7383 -31.6585 -92.6853 41.0498 TIMING: 47818500 CPU: 45335, 0.00848054/step Wall: 45335, 0.00848053/step, 5.13897 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47818500 1896.7109 10471.3334 6850.8825 82.5057 -67379.6029 -793.6908 0.0000 0.0000 21928.1503 -26943.7109 309.9256 -48871.8611 -26778.1199 311.5267 -333.5416 -315.9547 310037.0514 25.8940 25.6695 PRESSURE: 47819000 117.343 553.289 114.237 553.289 -119.329 -66.7344 114.237 -66.7344 926.42 GPRESSURE: 47819000 150.445 625.557 186.849 445.585 -124.219 -217.139 8.37443 -49.8197 936.728 PRESSAVG: 47819000 -39.7144 -53.2746 15.1884 -53.2746 22.5561 -19.8994 15.1884 -19.8994 -2.31518 GPRESSAVG: 47819000 -41.5036 -53.4355 17.3499 -56.3413 24.4619 -18.4684 15.5834 -19.2495 -2.62087 TIMING: 47819000 CPU: 45339.2, 0.00842654/step Wall: 45339.2, 0.00842655/step, 5.10508 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47819000 1869.2459 10290.1883 6882.2085 77.1898 -67775.9688 -540.3801 0.0000 0.0000 22022.4141 -27175.1025 311.2579 -49197.5166 -27004.6357 310.7111 308.1449 320.9848 310696.6677 -6.4911 -6.5542 LDB: ============= START OF LOAD BALANCING ============== 45342 LDB: ============== END OF LOAD BALANCING =============== 45342 LDB: =============== DONE WITH MIGRATION ================ 45342 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45342.4 LDB: Largest compute 490 load 0.042711 is 14.2% of average load 0.300577 LDB: Average compute 0.010243 is 3.4% of average load 0.300577 LDB: TIME 45342.4 LOAD: AVG 0.300577 MAX 0.32012 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45342.4 LOAD: AVG 0.300577 MAX 0.32012 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45342.4 LOAD: AVG 0.300577 MAX 0.317037 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45342.4 LDB: =============== DONE WITH MIGRATION ================ 45342.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47819500 -103.458 237.478 -145.503 237.478 67.6607 348.746 -145.503 348.746 125.87 GPRESSURE: 47819500 17.6346 249.379 -153.989 -53.2598 65.6811 346.575 -96.5956 492.694 66.2101 PRESSAVG: 47819500 50.1603 47.5321 53.5982 47.5321 -25.3495 -27.8062 53.5982 -27.8062 11.4851 GPRESSAVG: 47819500 53.0063 46.6524 53.1632 46.1411 -25.0724 -26.7877 51.7127 -26.5908 10.1138 TIMING: 47819500 CPU: 45343.4, 0.00844175/step Wall: 45343.4, 0.00844175/step, 5.11312 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47819500 1844.5798 10484.9860 6849.6917 80.7532 -67838.2604 -565.0732 0.0000 0.0000 21618.7162 -27524.6068 305.5522 -49143.3230 -27354.2670 309.0107 30.0244 49.8419 310610.9150 12.0986 12.6826 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 60.9832 165.877 -173.059 165.877 493.012 -74.2641 -173.059 -74.2641 742.237 GPRESSURE: 47820000 65.3968 244.672 -301.006 220.006 600.952 -31.5182 -113.455 -124.751 704.647 PRESSAVG: 47820000 42.2454 6.20295 -68.9254 6.20295 10.8218 11.7656 -68.9254 11.7656 -16.543 GPRESSAVG: 47820000 42.8559 6.1504 -70.1728 7.08457 9.85787 10.1628 -66.6923 12.6066 -15.4429 TIMING: 47820000 CPU: 45347.7, 0.00844125/step Wall: 45347.7, 0.00844125/step, 5.11165 hours remaining, 3875.628906 MB of memory 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 1904.5192 10321.8966 6857.4157 79.1676 -68108.6799 -336.8416 0.0000 0.0000 21907.7957 -27374.7268 309.6379 -49282.5225 -27202.1582 309.5985 432.0775 456.9984 309981.2212 12.1748 12.4236 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47820000 PRESSURE: 47820500 -9.93021 -257.682 -337.769 -257.682 8.77869 354.576 -337.769 354.576 -178.096 GPRESSURE: 47820500 65.1926 -359.287 -227.957 -366.89 -9.86189 265.722 -222.804 358.25 -219.533 PRESSAVG: 47820500 40.2228 39.1536 2.21077 39.1536 19.0959 -37.1034 2.21077 -37.1034 -10.5073 GPRESSAVG: 47820500 42.2031 38.4078 -1.73212 40.1498 21.2169 -36.2225 1.54343 -36.1321 -12.7061 TIMING: 47820500 CPU: 45351.9, 0.00849901/step Wall: 45351.9, 0.00849901/step, 5.14544 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47820500 1825.8773 10382.9568 6806.6761 76.6083 -67371.8457 -791.8963 0.0000 0.0000 21972.5125 -27099.1108 310.5526 -49071.6233 -26929.5494 310.9664 -59.7493 -54.7342 312204.4822 16.2705 16.9046 LDB: ============= START OF LOAD BALANCING ============== 45355.6 LDB: ============== END OF LOAD BALANCING =============== 45355.6 LDB: =============== DONE WITH MIGRATION ================ 45355.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45355.9 LDB: Largest compute 145 load 0.046790 is 15.6% of average load 0.299571 LDB: Average compute 0.010256 is 3.4% of average load 0.299571 LDB: TIME 45355.9 LOAD: AVG 0.299571 MAX 0.320195 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45355.9 LOAD: AVG 0.299571 MAX 0.320195 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45355.9 LOAD: AVG 0.299571 MAX 0.315966 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45355.9 LDB: =============== DONE WITH MIGRATION ================ 45355.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47821000 135.334 310.774 -104.045 310.774 497.962 -668.632 -104.045 -668.632 1103.66 GPRESSURE: 47821000 286.947 516.549 -237.661 201.407 487.925 -427.049 59.8466 -656.152 1030.72 PRESSAVG: 47821000 51.6195 -11.7812 19.8678 -11.7812 -18.6146 -5.41362 19.8678 -5.41362 17.1461 GPRESSAVG: 47821000 53.628 -11.295 19.6815 -9.91754 -19.9158 -6.21963 19.5874 -6.76119 16.4954 TIMING: 47821000 CPU: 45356.1, 0.00847714/step Wall: 45356.1, 0.00847714/step, 5.13102 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47821000 1864.8132 10335.2462 6778.8279 77.7385 -67981.4396 -442.9615 0.0000 0.0000 22134.4440 -27233.3312 312.8413 -49367.7752 -27070.1353 311.0499 578.9865 601.8643 310794.9828 16.7170 16.7358 PRESSURE: 47821500 -451.088 14.6899 350.595 14.6899 -69.6579 -382.416 350.595 -382.416 -226.715 GPRESSURE: 47821500 -361.181 -61.5639 304.148 -55.519 -4.46378 -330.786 401.907 -233.895 -307.755 PRESSAVG: 47821500 37.7791 4.49126 -24.2495 4.49126 19.8691 -25.011 -24.2495 -25.011 7.46423 GPRESSAVG: 47821500 37.4514 3.99164 -21.9331 4.42279 21.9091 -22.5742 -24.114 -23.289 7.28757 TIMING: 47821500 CPU: 45360.4, 0.00840794/step Wall: 45360.4, 0.00840794/step, 5.08797 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47821500 1893.9461 10314.9228 6803.8882 95.2757 -67840.7484 -521.8022 0.0000 0.0000 22035.5480 -27218.9696 311.4436 -49254.5177 -27049.1799 310.9308 -249.1537 -224.4664 312050.6081 21.7041 22.2160 PRESSURE: 47822000 -624.379 219.325 -65.4702 219.325 -129.986 -377.345 -65.4702 -377.345 107.356 GPRESSURE: 47822000 -601.016 276.429 -121.887 185.954 -149.62 -550.935 -147.077 -234.464 202.179 PRESSAVG: 47822000 -14.5161 -46.0704 10.7785 -46.0704 -52.9715 21.9126 10.7785 21.9126 9.69154 GPRESSAVG: 47822000 -12.9796 -47.2671 8.9797 -44.4511 -52.6818 21.8293 8.93893 22.6643 9.21551 TIMING: 47822000 CPU: 45364.5, 0.00836983/step Wall: 45364.5, 0.00836983/step, 5.06375 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47822000 1915.0418 10377.7872 6865.4832 77.7927 -67803.0985 -678.2676 0.0000 0.0000 21961.6122 -27283.6490 310.3986 -49245.2612 -27109.7257 310.2006 -215.6696 -182.8192 310756.8998 -19.2653 -18.8153 LDB: ============= START OF LOAD BALANCING ============== 45369 LDB: ============== END OF LOAD BALANCING =============== 45369 LDB: =============== DONE WITH MIGRATION ================ 45369 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45369.4 LDB: Largest compute 2970 load 0.044967 is 15.0% of average load 0.299444 LDB: Average compute 0.010233 is 3.4% of average load 0.299444 LDB: TIME 45369.4 LOAD: AVG 0.299444 MAX 0.319671 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45369.4 LOAD: AVG 0.299444 MAX 0.319671 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45369.4 LOAD: AVG 0.299444 MAX 0.31552 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45369.4 LDB: =============== DONE WITH MIGRATION ================ 45369.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47822500 -15.8266 273.383 -216.515 273.383 92.133 16.823 -216.515 16.823 180.112 GPRESSURE: 47822500 40.9834 114.198 -301.305 197.778 116.232 -0.835323 27.869 -105.347 129.352 PRESSAVG: 47822500 -83.1028 -35.6142 26.7096 -35.6142 53.0184 -16.4644 26.7096 -16.4644 0.138429 GPRESSAVG: 47822500 -81.9197 -33.6327 27.7729 -33.871 52.6666 -15.6557 26.3759 -16.4096 1.7267 TIMING: 47822500 CPU: 45368.7, 0.00841926/step Wall: 45368.7, 0.00841926/step, 5.09249 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47822500 1844.2917 10524.8001 6868.5044 98.9425 -67782.6809 -577.8867 0.0000 0.0000 22043.7874 -26980.2415 311.5600 -49024.0290 -26809.8850 311.0709 85.4728 95.5224 312102.4326 -9.9820 -9.1755 PRESSURE: 47823000 -193.719 137.7 -80.227 137.7 -7.48722 210.745 -80.227 210.745 -35.2134 GPRESSURE: 47823000 -110.247 36.3313 -173.527 55.8588 -19.1413 158.957 19.2218 213.268 -90.548 PRESSAVG: 47823000 68.1309 19.6815 29.141 19.6815 -1.69513 50.2045 29.141 50.2045 8.91713 GPRESSAVG: 47823000 67.8015 20.0374 31.3413 20.4039 -2.01479 50.6161 28.4207 48.2613 8.69701 TIMING: 47823000 CPU: 45373, 0.00845349/step Wall: 45373, 0.00845349/step, 5.11202 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47823000 1863.5663 10434.6063 6853.7450 88.7401 -67857.5342 -622.0256 0.0000 0.0000 22147.1780 -27091.7242 313.0213 -49238.9022 -26924.6373 310.8405 -78.8065 -73.3123 310854.8211 25.1176 24.8279 PRESSURE: 47823500 -977.687 -133.311 -111.538 -133.311 -186.6 251.241 -111.538 251.241 -91.1873 GPRESSURE: 47823500 -790.668 -181.309 -179.464 -222.829 -217.913 299.367 -289.884 267.749 -207.407 PRESSAVG: 47823500 27.0487 -38.5424 -6.67183 -38.5424 9.01877 39.334 -6.67183 39.334 12.1376 GPRESSAVG: 47823500 27.2225 -38.1784 -5.63515 -39.4577 7.47522 38.2196 -9.03287 38.481 12.6113 TIMING: 47823500 CPU: 45377.2, 0.00839748/step Wall: 45377.2, 0.00839748/step, 5.07698 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47823500 1907.1121 10399.2134 6874.7827 82.7677 -67914.5650 -574.1756 0.0000 0.0000 21883.6385 -27341.2262 309.2965 -49224.8647 -27178.1279 310.4997 -418.4915 -405.3291 311099.5135 16.0684 15.7697 LDB: ============= START OF LOAD BALANCING ============== 45382.5 LDB: ============== END OF LOAD BALANCING =============== 45382.5 LDB: =============== DONE WITH MIGRATION ================ 45382.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45382.8 LDB: Largest compute 145 load 0.045141 is 15.0% of average load 0.301332 LDB: Average compute 0.010272 is 3.4% of average load 0.301332 LDB: TIME 45382.9 LOAD: AVG 0.301332 MAX 0.326426 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45382.9 LOAD: AVG 0.301332 MAX 0.326426 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45382.9 LOAD: AVG 0.301332 MAX 0.317805 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45382.9 LDB: =============== DONE WITH MIGRATION ================ 45382.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47824000 404.391 6.77536 67.1835 6.77536 -831.192 -35.0277 67.1835 -35.0277 -252.798 GPRESSURE: 47824000 344.351 50.7998 -62.7368 -167.343 -551.326 15.3271 122.541 83.7627 -396.691 PRESSAVG: 47824000 38.1884 49.5421 14.0973 49.5421 -17.8016 7.88702 14.0973 7.88702 11.3707 GPRESSAVG: 47824000 36.3503 49.0655 13.2411 47.2063 -16.0546 5.13729 16.8682 8.20208 12.149 TIMING: 47824000 CPU: 45381.4, 0.00844496/step Wall: 45381.4, 0.00844496/step, 5.10451 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47824000 1915.2563 10423.3360 6826.4922 70.8451 -67920.4943 -761.6929 0.0000 0.0000 21990.1646 -27456.0930 310.8021 -49446.2576 -27287.1743 310.5545 -226.5331 -201.2220 309497.8642 10.5858 10.8149 PRESSURE: 47824500 -45.2576 -161.112 12.7309 -161.112 -672.895 -122.966 12.7309 -122.966 -150.569 GPRESSURE: 47824500 -42.5904 -254.755 -182.61 25.3044 -702.117 22.5795 -29.9748 -77.1195 -109.08 PRESSAVG: 47824500 61.4034 45.257 12.4328 45.257 -78.3864 -16.465 12.4328 -16.465 21.0624 GPRESSAVG: 47824500 60.7343 44.7413 11.0968 45.0372 -77.6238 -16.9946 10.2047 -16.1651 21.6712 TIMING: 47824500 CPU: 45385.6, 0.00845514/step Wall: 45385.6, 0.00845514/step, 5.10949 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47824500 1823.4040 10471.3683 6839.6800 74.5521 -67835.5702 -678.6264 0.0000 0.0000 21910.7812 -27394.4110 309.6801 -49305.1922 -27221.1468 310.3486 -289.5738 -284.5957 309993.6986 1.3598 1.5939 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 -93.7307 -9.29372 -80.5462 -9.29372 -146.019 -119.274 -80.5462 -119.274 -291.306 GPRESSURE: 47825000 -89.9193 -62.3047 -55.6791 93.5331 -108.848 -101.511 9.1846 -108.505 -317.454 PRESSAVG: 47825000 43.7639 -8.11106 -11.9971 -8.11106 -11.1261 36.2116 -11.9971 36.2116 6.96349 GPRESSAVG: 47825000 45.7273 -7.27497 -12.2447 -8.90802 -11.8747 35.3614 -15.3978 36.6099 5.69699 TIMING: 47825000 CPU: 45389.9, 0.00849832/step Wall: 45389.9, 0.00849832/step, 5.1344 hours remaining, 3875.628906 MB of memory 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 1867.8692 10391.4335 6831.3483 82.7372 -67888.6288 -778.6350 0.0000 0.0000 21973.9763 -27519.8992 310.5733 -49493.8755 -27351.8308 310.0269 -177.0185 -172.0737 310053.6702 13.2004 13.1832 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47825000 PRESSURE: 47825500 -706.522 -333.28 269.854 -333.28 -73.4642 142.613 269.854 142.613 40.0198 GPRESSURE: 47825500 -608.083 -424.319 212.076 -249.473 -26.0524 78.6296 181.35 292.224 -122.766 PRESSAVG: 47825500 -9.05848 23.3042 -87.7053 23.3042 -48.9693 32.3448 -87.7053 32.3448 4.59691 GPRESSAVG: 47825500 -8.34177 23.5104 -86.608 24.2525 -49.3736 32.6234 -88.2286 32.2447 4.72665 TIMING: 47825500 CPU: 45394.1, 0.00846471/step Wall: 45394.1, 0.00846471/step, 5.11292 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47825500 1900.5520 10356.0400 6807.4107 87.4372 -68136.5405 -596.7399 0.0000 0.0000 22015.5637 -27566.2767 311.1611 -49581.8404 -27392.6883 309.4022 -246.6555 -252.3002 309555.0772 -17.8103 -17.6629 LDB: ============= START OF LOAD BALANCING ============== 45396.1 LDB: ============== END OF LOAD BALANCING =============== 45396.1 LDB: =============== DONE WITH MIGRATION ================ 45396.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45396.4 LDB: Largest compute 2970 load 0.042356 is 14.1% of average load 0.300219 LDB: Average compute 0.010244 is 3.4% of average load 0.300219 LDB: TIME 45396.4 LOAD: AVG 0.300219 MAX 0.32113 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45396.4 LOAD: AVG 0.300219 MAX 0.32113 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45396.4 LOAD: AVG 0.300219 MAX 0.316562 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45396.4 LDB: =============== DONE WITH MIGRATION ================ 45396.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47826000 -321.685 77.3726 40.0219 77.3726 -16.1509 -152.331 40.0219 -152.331 220.133 GPRESSURE: 47826000 -351.787 71.5957 126.052 -97.327 41.7954 -215.138 62.8556 -88.6938 199.253 PRESSAVG: 47826000 47.7685 -10.1652 15.3806 -10.1652 -29.188 36.6364 15.3806 36.6364 6.9103 GPRESSAVG: 47826000 46.7795 -8.51883 14.7251 -8.99541 -29.6724 34.2857 15.4223 35.8631 7.37245 TIMING: 47826000 CPU: 45398.3, 0.0084325/step Wall: 45398.3, 0.0084325/step, 5.09229 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47826000 1873.4025 10366.3097 6845.8540 84.6991 -67774.1158 -727.7834 0.0000 0.0000 21913.4001 -27418.2337 309.7172 -49331.6338 -27250.4881 309.0768 -39.2341 -36.9128 311671.1108 8.4969 8.1599 PRESSURE: 47826500 -505.783 55.3765 -46.3797 55.3765 -239.749 214.47 -46.3797 214.47 -681.869 GPRESSURE: 47826500 -385.541 52.7494 -190.17 82.2339 -358.304 190.138 59.2815 27.1672 -690.355 PRESSAVG: 47826500 -0.572038 4.15348 20.3257 4.15348 -9.37628 -13.4443 20.3257 -13.4443 20.0663 GPRESSAVG: 47826500 -1.78176 5.17751 19.9351 5.2435 -9.24556 -11.8221 22.0235 -13.0927 20.487 TIMING: 47826500 CPU: 45402.5, 0.00839298/step Wall: 45402.5, 0.00839298/step, 5.06726 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47826500 1877.9177 10278.0773 6825.2403 82.5258 -67796.9120 -809.6771 0.0000 0.0000 21934.2967 -27608.5312 310.0125 -49542.8278 -27432.9323 309.2201 -475.8005 -478.0665 310744.1299 3.3726 3.1532 PRESSURE: 47827000 523.591 -109.265 138.618 -109.265 76.7239 451.97 138.618 451.97 -155.034 GPRESSURE: 47827000 646.984 15.7947 194.235 -102.321 -70.8221 489.765 157.052 239.997 -48.0453 PRESSAVG: 47827000 70.3733 30.8324 0.722851 30.8324 -7.95219 -23.6774 0.722851 -23.6774 -4.03559 GPRESSAVG: 47827000 69.0261 29.7278 2.1702 29.3402 -7.95023 -24.6144 -0.598061 -23.1174 -4.51542 TIMING: 47827000 CPU: 45406.8, 0.00849351/step Wall: 45406.8, 0.00849351/step, 5.12678 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47827000 1849.1551 10292.5015 6877.7282 102.6302 -67992.8531 -500.7414 0.0000 0.0000 21936.3674 -27435.2121 310.0418 -49371.5795 -27266.1842 309.5359 148.4271 176.0390 310965.0929 19.4619 18.8535 LDB: ============= START OF LOAD BALANCING ============== 45409.6 LDB: ============== END OF LOAD BALANCING =============== 45409.6 LDB: =============== DONE WITH MIGRATION ================ 45409.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45409.9 LDB: Largest compute 2970 load 0.045287 is 15.1% of average load 0.299959 LDB: Average compute 0.010223 is 3.4% of average load 0.299959 LDB: TIME 45409.9 LOAD: AVG 0.299959 MAX 0.321934 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45409.9 LOAD: AVG 0.299959 MAX 0.321934 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45409.9 LOAD: AVG 0.299959 MAX 0.316083 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45409.9 LDB: =============== DONE WITH MIGRATION ================ 45409.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47827500 -395.146 -490.529 -247.292 -490.529 -329.675 109.203 -247.292 109.203 -347.719 GPRESSURE: 47827500 -494.364 -427.803 -313.828 -373.179 -129.67 149.39 -288.181 88.2147 -396.358 PRESSAVG: 47827500 64.575 6.2593 -60.3538 6.2593 1.06171 -56.2183 -60.3538 -56.2183 -17.7403 GPRESSAVG: 47827500 63.7002 4.64805 -63.0753 7.67538 2.20707 -56.6493 -59.228 -57.5124 -17.7364 TIMING: 47827500 CPU: 45411, 0.00843895/step Wall: 45411, 0.00843894/step, 5.09267 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47827500 1861.2256 10417.4450 6925.9991 91.2207 -68002.4409 -511.2615 0.0000 0.0000 22101.7411 -27116.0709 312.3791 -49217.8120 -26934.0598 310.3355 -357.5136 -340.1309 311924.2876 15.9655 16.0570 PRESSURE: 47828000 -363.023 -59.086 -276.396 -59.086 306.721 -274.787 -276.396 -274.787 389.205 GPRESSURE: 47828000 -289.936 -125.621 -183.562 -175.519 366.092 -83.2167 -343.184 -335.875 319.989 PRESSAVG: 47828000 -58.0658 42.3434 -58.6444 42.3434 33.9705 -17.51 -58.6444 -17.51 -8.11219 GPRESSAVG: 47828000 -59.3735 43.7387 -56.2892 41.6193 33.0514 -16.7655 -59.314 -18.6509 -6.23074 TIMING: 47828000 CPU: 45415.2, 0.00839484/step Wall: 45415.2, 0.00839484/step, 5.06489 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47828000 1828.6083 10380.1979 6871.7281 75.5009 -67921.1241 -624.2176 0.0000 0.0000 22075.8103 -27313.4961 312.0126 -49389.3064 -27134.8468 311.3478 110.9677 132.0481 310548.6162 -10.7358 -10.8510 PRESSURE: 47828500 25.7582 366.034 -161.898 366.034 6.3936 117.918 -161.898 117.918 -128.685 GPRESSURE: 47828500 102.912 360.788 -99.2736 338.406 -22.4363 420.716 -176.497 7.1008 -126.009 PRESSAVG: 47828500 41.6034 -30.1626 45.615 -30.1626 -23.0074 45.0774 45.615 45.0774 3.59118 GPRESSAVG: 47828500 40.3401 -33.0526 45.7933 -33.298 -22.4495 45.4704 45.9487 44.5755 2.24195 TIMING: 47828500 CPU: 45419.4, 0.008419/step Wall: 45419.4, 0.008419/step, 5.0783 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47828500 1903.1209 10396.1533 6890.6264 91.6008 -67941.5161 -596.1093 0.0000 0.0000 21921.7705 -27334.3535 309.8355 -49256.1240 -27170.9664 309.9698 -32.1777 -15.1777 310740.6803 7.3957 6.7109 LDB: ============= START OF LOAD BALANCING ============== 45423 LDB: ============== END OF LOAD BALANCING =============== 45423 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45423.1 LDB: ============= START OF LOAD BALANCING ============== 45423.4 LDB: Largest compute 1106 load 0.043892 is 14.7% of average load 0.298434 LDB: Average compute 0.010204 is 3.4% of average load 0.298434 LDB: TIME 45423.4 LOAD: AVG 0.298434 MAX 0.323272 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45423.4 LOAD: AVG 0.298434 MAX 0.323272 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45423.4 LOAD: AVG 0.298434 MAX 0.314643 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45423.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45423.4 PRESSURE: 47829000 -139.4 -40.0114 97.2432 -40.0114 -366.508 -366.863 97.2432 -366.863 -106.716 GPRESSURE: 47829000 -124.115 -50.5319 214.331 82.7582 -157.375 -188.747 53.1246 -268.047 -226.41 PRESSAVG: 47829000 -71.9734 40.6663 98.498 40.6663 25.6617 -59.3493 98.498 -59.3493 -4.27006 GPRESSAVG: 47829000 -70.0634 40.9116 99.5169 41.7775 24.1283 -58.6628 97.9757 -61.5347 -4.76596 TIMING: 47829000 CPU: 45423.6, 0.00847479/step Wall: 45423.6, 0.00847479/step, 5.11077 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47829000 1901.3382 10357.2433 6874.6819 76.0911 -67711.0997 -673.0793 0.0000 0.0000 21962.5585 -27212.2661 310.4119 -49174.8246 -27039.2792 311.0188 -204.2083 -169.3000 311725.0578 -16.8606 -16.9004 PRESSURE: 47829500 741.485 -452.748 -8.46931 -452.748 475.783 -35.4188 -8.46931 -35.4188 325.355 GPRESSURE: 47829500 698.036 -492.916 51.0942 -261.852 546.827 3.28546 11.8378 -222.763 305.342 PRESSAVG: 47829500 2.2187 28.2084 70.7676 28.2084 4.80953 0.465144 70.7676 0.465144 0.825091 GPRESSAVG: 47829500 -1.26129 30.4109 70.6328 27.297 4.7086 -0.236944 70.4691 2.90894 1.13615 TIMING: 47829500 CPU: 45427.8, 0.0083939/step Wall: 45427.8, 0.0083939/step, 5.06082 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47829500 1822.9005 10326.7056 6890.9577 83.6385 -67886.3779 -407.7041 0.0000 0.0000 22102.7402 -27067.1395 312.3932 -49169.8797 -26892.4367 310.5934 514.2076 516.7352 311104.4907 2.6178 1.5278 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 2.72039 -310.105 261.387 -310.105 -247.527 197.023 261.387 197.023 -532.513 GPRESSURE: 47830000 40.5716 -213.658 347.647 -175.894 -361 35.675 225.164 301.609 -451.158 PRESSAVG: 47830000 43.6249 27.1396 33.4626 27.1396 -112.536 -49.527 33.4626 -49.527 21.0211 GPRESSAVG: 47830000 43.1924 24.1709 34.0839 28.5174 -113.058 -49.4024 32.7238 -49.4085 19.5677 TIMING: 47830000 CPU: 45432, 0.0084033/step Wall: 45432, 0.0084033/step, 5.06532 hours remaining, 3875.628906 MB of memory 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 1886.7446 10368.5379 6885.0439 85.5225 -67492.1232 -775.5171 0.0000 0.0000 21954.2633 -27087.5281 310.2947 -49041.7914 -26917.7941 310.7856 -259.1063 -257.1956 312040.7284 -15.9635 -16.7660 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47830000 LDB: ============= START OF LOAD BALANCING ============== 45436.5 LDB: ============== END OF LOAD BALANCING =============== 45436.5 LDB: =============== DONE WITH MIGRATION ================ 45436.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45436.9 LDB: Largest compute 145 load 0.046140 is 15.4% of average load 0.298921 LDB: Average compute 0.010180 is 3.4% of average load 0.298921 LDB: TIME 45436.9 LOAD: AVG 0.298921 MAX 0.323324 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45436.9 LOAD: AVG 0.298921 MAX 0.323324 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45436.9 LOAD: AVG 0.298921 MAX 0.315311 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45436.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45436.9 PRESSURE: 47830500 -98.5106 -87.6804 -3.06123 -87.6804 270.032 134.596 -3.06123 134.596 750.49 GPRESSURE: 47830500 101.944 -157.177 -106.624 134.456 363.372 50.5184 47.0133 477.57 592.722 PRESSAVG: 47830500 35.6281 5.7754 27.0031 5.7754 -13.2607 17.1818 27.0031 17.1818 -3.7984 GPRESSAVG: 47830500 36.5808 5.40198 28.3267 6.67221 -12.8138 17.5465 29.9805 16.3041 -3.7207 TIMING: 47830500 CPU: 45436.3, 0.00845973/step Wall: 45436.3, 0.00845973/step, 5.09816 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47830500 1871.4176 10351.0445 6906.5210 82.0583 -67892.2935 -485.6900 0.0000 0.0000 21806.6019 -27360.3402 308.2077 -49166.9421 -27195.1219 310.6458 307.3373 352.6796 311681.4648 6.1897 6.6821 PRESSURE: 47831000 800.78 291.187 -32.4711 291.187 1.14524 -154.429 -32.4711 -154.429 652.335 GPRESSURE: 47831000 760.453 284.751 10.7972 412.094 105.444 -269.357 175.494 -128.164 643.916 PRESSAVG: 47831000 17.3638 66.1625 32.1587 66.1625 8.90221 -76.6646 32.1587 -76.6646 10.4014 GPRESSAVG: 47831000 17.4323 67.9421 33.263 67.77 9.87064 -75.8891 32.6385 -77.7495 8.44837 TIMING: 47831000 CPU: 45440.5, 0.00846369/step Wall: 45440.5, 0.00846369/step, 5.09937 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47831000 1834.8852 10205.7397 6919.5110 83.3417 -67687.6032 -707.3678 0.0000 0.0000 21939.9029 -27411.5905 310.0917 -49351.4934 -27237.0709 308.2629 484.7534 503.2708 310724.3837 12.2225 11.9171 PRESSURE: 47831500 198.377 112.47 498.011 112.47 476.864 -404.18 498.011 -404.18 -4.08527 GPRESSURE: 47831500 112.821 167.069 440.046 34.2201 389.394 -297.493 570.915 -364.83 112.006 PRESSAVG: 47831500 7.17899 53.0746 3.27649 53.0746 41.2094 -20.7005 3.27649 -20.7005 -2.49315 GPRESSAVG: 47831500 8.70665 55.6657 2.6028 54.1778 41.4679 -22.0411 2.58354 -22.1003 -1.26821 TIMING: 47831500 CPU: 45444.7, 0.00841341/step Wall: 45444.7, 0.00841341/step, 5.06791 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47831500 1909.8470 10312.7755 6888.9180 72.7261 -68190.7766 -456.2792 0.0000 0.0000 21780.5798 -27682.2094 307.8399 -49462.7893 -27512.0514 308.9365 223.7188 204.7406 310485.4966 15.2984 16.3021 LDB: ============= START OF LOAD BALANCING ============== 45450 LDB: ============== END OF LOAD BALANCING =============== 45450 LDB: =============== DONE WITH MIGRATION ================ 45450 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45450.4 LDB: Largest compute 1106 load 0.045904 is 15.3% of average load 0.299276 LDB: Average compute 0.010229 is 3.4% of average load 0.299276 LDB: TIME 45450.4 LOAD: AVG 0.299276 MAX 0.327631 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45450.4 LOAD: AVG 0.299276 MAX 0.327631 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45450.4 LOAD: AVG 0.299276 MAX 0.315678 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45450.4 LDB: =============== DONE WITH MIGRATION ================ 45450.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47832000 23.1245 76.3733 39.4955 76.3733 -172.691 -32.8994 39.4955 -32.8994 -87.1175 GPRESSURE: 47832000 83.5436 307.71 105.679 -13.0181 -190.122 -142.405 -196.277 81.5593 -95.82 PRESSAVG: 47832000 -1.4789 22.4042 48.63 22.4042 -40.9327 -3.61217 48.63 -3.61217 10.9734 GPRESSAVG: 47832000 -1.3512 21.9879 49.8534 22.2779 -38.2279 -6.3068 49.9136 -2.37484 9.57653 TIMING: 47832000 CPU: 45448.9, 0.0084094/step Wall: 45448.9, 0.0084094/step, 5.06433 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47832000 1837.9027 10368.8937 6911.7405 82.6477 -67998.2888 -580.2349 0.0000 0.0000 22059.7778 -27317.5612 311.7860 -49377.3391 -27147.0361 309.0407 -78.8947 -67.4661 310080.3112 -10.4794 -10.0009 PRESSURE: 47832500 -168.785 -223.766 226.771 -223.766 -392.332 184.734 226.771 184.734 272.362 GPRESSURE: 47832500 49.3527 -173.521 135.094 -116.166 -244.703 259.434 187.908 32.1868 -10.9302 PRESSAVG: 47832500 1.37097 21.1653 -19.3687 21.1653 2.18537 -7.30358 -19.3687 -7.30358 8.12918 GPRESSAVG: 47832500 -1.10805 20.9179 -20.3747 21.9357 0.87904 -7.81656 -19.1919 -9.62529 7.60145 TIMING: 47832500 CPU: 45453.1, 0.00841525/step Wall: 45453.1, 0.00841525/step, 5.06668 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47832500 1817.5466 10308.9437 6882.8679 86.3731 -67818.2476 -639.9568 0.0000 0.0000 21925.5962 -27436.8769 309.8895 -49362.4731 -27253.8823 310.1811 -96.2520 -68.7600 309696.3109 3.8952 2.4575 PRESSURE: 47833000 205.084 129.784 -135.693 129.784 -9.33227 -137.583 -135.693 -137.583 -414.908 GPRESSURE: 47833000 295.661 96.2486 69.9547 100.445 -155.06 -141.718 -122.777 -157.843 -307.224 PRESSAVG: 47833000 -27.6895 22.1277 -81.8161 22.1277 9.38833 10.3382 -81.8161 10.3382 25.1262 GPRESSAVG: 47833000 -28.6204 22.2356 -79.8184 20.7979 10.7571 11.0594 -82.0344 9.76895 25.1988 TIMING: 47833000 CPU: 45457.3, 0.00840528/step Wall: 45457.3, 0.00840528/step, 5.05951 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47833000 1906.3584 10462.5257 6931.6958 86.8285 -67756.7304 -687.4549 0.0000 0.0000 21954.4487 -27102.3281 310.2973 -49056.7768 -26935.9441 310.0086 -73.0520 -55.5411 309646.4762 2.2750 2.4452 PRESSURE: 47833500 412.826 89.8826 210.917 89.8826 -8.76422 -56.8202 210.917 -56.8202 19.4954 GPRESSURE: 47833500 420.403 112.88 207.057 133.058 -3.13344 -225.405 127.819 118.329 126.4 PRESSAVG: 47833500 -0.466075 -39.0905 54.0503 -39.0905 13.4109 21.0675 54.0503 21.0675 -25.0469 GPRESSAVG: 47833500 -0.86337 -39.928 55.0619 -40.4217 11.5561 20.2427 53.3234 23.3688 -25.0423 TIMING: 47833500 CPU: 45461.5, 0.00841209/step Wall: 45461.5, 0.00841209/step, 5.06244 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47833500 1853.7225 10229.9431 6885.4702 80.0775 -67689.7301 -680.2826 0.0000 0.0000 22096.1304 -27224.6692 312.2998 -49320.7995 -27049.0860 311.2098 141.1858 181.2231 310878.3511 -4.0340 -4.7832 LDB: ============= START OF LOAD BALANCING ============== 45463.5 LDB: ============== END OF LOAD BALANCING =============== 45463.5 LDB: =============== DONE WITH MIGRATION ================ 45463.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45463.8 LDB: Largest compute 145 load 0.046102 is 15.4% of average load 0.299623 LDB: Average compute 0.010232 is 3.4% of average load 0.299623 LDB: TIME 45463.8 LOAD: AVG 0.299623 MAX 0.324011 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45463.8 LOAD: AVG 0.299623 MAX 0.324011 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45463.8 LOAD: AVG 0.299623 MAX 0.315898 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45463.8 LDB: =============== DONE WITH MIGRATION ================ 45463.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47834000 327.06 -363.145 -264.333 -363.145 -609.496 -484.87 -264.333 -484.87 50.3661 GPRESSURE: 47834000 304.067 -339.339 -353.411 -122.184 -505.917 -322.972 -192.777 -427.115 14.8799 PRESSAVG: 47834000 65.093 -10.0426 -12.9124 -10.0426 -41.67 -14.271 -12.9124 -14.271 2.9417 GPRESSAVG: 47834000 64.9825 -11.2346 -10.2427 -9.64757 -41.5957 -14.0246 -13.7132 -17.4139 2.44755 TIMING: 47834000 CPU: 45465.8, 0.00848667/step Wall: 45465.8, 0.00848667/step, 5.10615 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47834000 1866.7045 10393.9032 6859.8075 92.4557 -67952.6713 -588.2171 0.0000 0.0000 22073.9786 -27254.0389 311.9867 -49328.0176 -27080.2049 310.5099 -77.3566 -62.3232 310158.1990 8.7882 8.6115 PRESSURE: 47834500 898.585 -216.461 -117.562 -216.461 611.92 389.513 -117.562 389.513 721.981 GPRESSURE: 47834500 916.882 -107.635 -37.3757 -52.3812 755.335 382.896 -275.177 338.357 582.831 PRESSAVG: 47834500 91.0097 -41.0633 7.04619 -41.0633 -101.326 -24.4459 7.04619 -24.4459 -5.56141 GPRESSAVG: 47834500 90.7291 -38.8966 4.86364 -41.5146 -101.135 -23.7246 7.77416 -23.6745 -5.7737 TIMING: 47834500 CPU: 45470, 0.00847846/step Wall: 45470, 0.00847846/step, 5.10003 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47834500 1876.3548 10311.8023 6898.0718 83.0074 -68123.2354 -355.3056 0.0000 0.0000 21843.5512 -27465.7536 308.7299 -49309.3048 -27284.6940 309.6222 744.1619 751.6826 309359.1246 -5.2926 -5.3932 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 -71.4528 -123.13 -145.499 -123.13 66.0294 -142.063 -145.499 -142.063 0.159946 GPRESSURE: 47835000 -66.6573 -2.16826 -11.4824 -166.082 134.449 -242.948 -157.458 17.4798 9.072 PRESSAVG: 47835000 33.5481 1.00344 -61.9718 1.00344 -38.4315 -7.59515 -61.9718 -7.59515 8.82724 GPRESSAVG: 47835000 33.1325 2.27606 -62.895 2.24438 -38.9623 -7.01463 -63.3899 -9.69027 8.25915 TIMING: 47835000 CPU: 45474.2, 0.00846434/step Wall: 45474.2, 0.00846434/step, 5.09036 hours remaining, 3875.628906 MB of memory 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 1902.8387 10377.9554 6862.1754 78.2410 -68077.0069 -313.1966 0.0000 0.0000 21756.4033 -27412.5897 307.4982 -49168.9930 -27234.4768 309.3287 -1.7545 25.6213 310529.0498 1.3146 0.8098 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47835000 LDB: ============= START OF LOAD BALANCING ============== 45477 LDB: ============== END OF LOAD BALANCING =============== 45477 LDB: =============== DONE WITH MIGRATION ================ 45477 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45477.4 LDB: Largest compute 1106 load 0.046273 is 15.5% of average load 0.299200 LDB: Average compute 0.010259 is 3.4% of average load 0.299200 LDB: TIME 45477.4 LOAD: AVG 0.2992 MAX 0.327547 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45477.4 LOAD: AVG 0.2992 MAX 0.327547 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45477.4 LOAD: AVG 0.2992 MAX 0.31556 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45477.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45477.4 PRESSURE: 47835500 -153.373 353.389 383.009 353.389 -91.2618 -58.8025 383.009 -58.8025 -216.001 GPRESSURE: 47835500 -60.3713 381.86 255.03 146.674 -91.1409 234.646 121.668 184.257 -293.521 PRESSAVG: 47835500 78.7568 -40.5317 -72.4379 -40.5317 -96.5157 -33.5316 -72.4379 -33.5316 -5.5603 GPRESSAVG: 47835500 78.3879 -39.4084 -70.759 -40.267 -94.2359 -32.7835 -73.8751 -32.4093 -6.594 TIMING: 47835500 CPU: 45478.5, 0.00845009/step Wall: 45478.5, 0.00845009/step, 5.08062 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47835500 1900.0081 10398.0954 6921.8356 90.4864 -68071.0792 -523.2945 0.0000 0.0000 21900.9303 -27383.0180 309.5409 -49283.9483 -27208.3500 310.6989 -153.5453 -148.3443 310583.1716 -7.7731 -7.4807 PRESSURE: 47836000 16.2764 -28.3773 96.9719 -28.3773 81.6147 -476.026 96.9719 -476.026 845.621 GPRESSURE: 47836000 259.464 -118.44 158.639 -204.536 65.0958 -411.347 55.7954 -366.124 762.996 PRESSAVG: 47836000 45.344 73.6033 -55.0408 73.6033 15.8919 13.0463 -55.0408 13.0463 20.0614 GPRESSAVG: 47836000 47.9013 73.48 -55.4183 74.861 14.7924 12.074 -53.6479 12.906 19.0114 TIMING: 47836000 CPU: 45482.7, 0.0084248/step Wall: 45482.7, 0.0084248/step, 5.06424 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47836000 1869.7684 10281.8163 6822.3854 82.5779 -68019.4780 -547.8563 0.0000 0.0000 21918.9282 -27591.8580 309.7953 -49510.7863 -27423.4451 309.4896 314.5042 362.5188 311022.8219 27.0991 27.2350 PRESSURE: 47836500 157.217 -225.031 -414.988 -225.031 -218.926 -15.8357 -414.988 -15.8357 471.191 GPRESSURE: 47836500 107.744 -361.827 -340.061 -102.254 -182.917 78.4096 -635.733 82.9502 508.076 PRESSAVG: 47836500 53.7245 62.0928 -64.9851 62.0928 -5.62458 56.1465 -64.9851 56.1465 -2.81416 GPRESSAVG: 47836500 53.142 60.6185 -65.7616 63.8421 -2.17445 55.6753 -66.3898 56.9417 -1.98017 TIMING: 47836500 CPU: 45486.9, 0.0084071/step Wall: 45486.9, 0.0084071/step, 5.05243 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47836500 1869.9491 10373.3504 6857.4357 85.4855 -67788.8204 -790.6001 0.0000 0.0000 21801.6243 -27591.5756 308.1374 -49393.1999 -27423.1997 308.7003 136.4940 144.3013 309988.7842 15.0952 16.3291 LDB: ============= START OF LOAD BALANCING ============== 45490.5 LDB: ============== END OF LOAD BALANCING =============== 45490.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45490.5 LDB: ============= START OF LOAD BALANCING ============== 45490.9 LDB: Largest compute 1106 load 0.041618 is 13.9% of average load 0.299766 LDB: Average compute 0.010253 is 3.4% of average load 0.299766 LDB: TIME 45490.9 LOAD: AVG 0.299766 MAX 0.326039 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45490.9 LOAD: AVG 0.299766 MAX 0.326039 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45490.9 LOAD: AVG 0.299766 MAX 0.316054 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45490.9 LDB: =============== DONE WITH MIGRATION ================ 45490.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47837000 -321.272 -173.899 50.8513 -173.899 408.561 267.528 50.8513 267.528 170.427 GPRESSURE: 47837000 -221.168 -106.7 -45.2518 -102.836 428.137 263.111 -69.91 340.91 165.417 PRESSAVG: 47837000 21.8315 -14.8581 -23.6178 -14.8581 -26.8951 64.5909 -23.6178 64.5909 -42.9855 GPRESSAVG: 47837000 24.6136 -12.9946 -24.4093 -16.1349 -28.0067 65.4117 -22.5043 63.3108 -43.5266 TIMING: 47837000 CPU: 45491.1, 0.00846435/step Wall: 45491.1, 0.00846435/step, 5.08566 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47837000 1811.9227 10331.7778 6933.0798 82.0525 -67941.8154 -682.7431 0.0000 0.0000 21964.2288 -27501.4969 310.4356 -49465.7258 -27334.2601 308.9830 85.9052 124.1288 309466.1080 -16.0164 -15.6399 PRESSURE: 47837500 -321.51 384.021 11.1625 384.021 -203.51 -5.85451 11.1625 -5.85451 113.541 GPRESSURE: 47837500 -366.987 119.709 -24.99 423.126 -201.976 -27.961 -43.033 147.925 190.584 PRESSAVG: 47837500 -20.0512 60.5649 11.7414 60.5649 7.24867 39.5596 11.7414 39.5596 1.44162 GPRESSAVG: 47837500 -18.687 57.5397 11.8473 60.1022 7.05886 40.9206 9.4001 39.9687 2.63314 TIMING: 47837500 CPU: 45495.3, 0.00844381/step Wall: 45495.3, 0.00844381/step, 5.07215 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47837500 1878.3301 10317.7477 6845.2151 85.3579 -67908.9817 -600.0313 0.0000 0.0000 21875.3523 -27507.0099 309.1794 -49382.3622 -27338.3977 309.7172 -137.1597 -126.1263 310384.8262 -3.7870 -2.9983 PRESSURE: 47838000 83.0782 -20.0989 139.154 -20.0989 -321.376 -57.8791 139.154 -57.8791 1.78693 GPRESSURE: 47838000 45.8604 -57.4445 166.421 -191.67 -155.286 -201.597 138.515 -53.1975 22.5443 PRESSAVG: 47838000 -74.0503 38.3765 12.3375 38.3765 50.1562 -25.6224 12.3375 -25.6224 -7.36415 GPRESSAVG: 47838000 -74.3058 38.1038 11.57 38.7283 49.762 -27.0741 13.0224 -25.8983 -6.33361 TIMING: 47838000 CPU: 45499.5, 0.00844664/step Wall: 45499.5, 0.00844664/step, 5.07268 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47838000 1860.6345 10320.9472 6829.2712 90.1956 -67817.0076 -738.0606 0.0000 0.0000 21854.7524 -27599.2673 308.8882 -49454.0197 -27423.5467 309.7375 -78.8369 -28.9605 309608.4097 -10.4194 -10.2925 LDB: ============= START OF LOAD BALANCING ============== 45504 LDB: ============== END OF LOAD BALANCING =============== 45504 LDB: =============== DONE WITH MIGRATION ================ 45504 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45504.4 LDB: Largest compute 1106 load 0.042451 is 14.1% of average load 0.300495 LDB: Average compute 0.010288 is 3.4% of average load 0.300495 LDB: TIME 45504.4 LOAD: AVG 0.300495 MAX 0.324765 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45504.4 LOAD: AVG 0.300495 MAX 0.324765 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45504.4 LOAD: AVG 0.300495 MAX 0.316404 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45504.4 LDB: =============== DONE WITH MIGRATION ================ 45504.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47838500 32.9269 2.74935 -41.8471 2.74935 176.988 278.354 -41.8471 278.354 -199.78 GPRESSURE: 47838500 96.5274 100.604 -92.4928 172.991 229.875 239.332 -80.7953 161.202 -215.614 PRESSAVG: 47838500 29.4019 12.1545 44.4178 12.1545 51.6751 64.5076 44.4178 64.5076 -7.06483 GPRESSAVG: 47838500 28.4935 12.2798 44.4203 11.851 51.9896 66.508 45.839 61.2505 -5.40819 TIMING: 47838500 CPU: 45503.8, 0.00846468/step Wall: 45503.8, 0.00846468/step, 5.08234 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47838500 1881.4673 10248.0077 6874.9118 91.2587 -67982.5250 -585.4387 0.0000 0.0000 21788.6381 -27683.6802 307.9538 -49472.3183 -27514.3617 308.1460 3.3784 36.9294 310070.1125 24.6707 25.0250 PRESSURE: 47839000 -106.549 -196.257 35.495 -196.257 -457.806 -60.0622 35.495 -60.0622 -339.455 GPRESSURE: 47839000 -190.703 -201.054 58.2613 -105.243 -346.617 -114.877 1.6812 50.052 -406.636 PRESSAVG: 47839000 54.0337 -55.8262 55.5331 -55.8262 -5.97216 26.3671 55.5331 26.3671 -11.022 GPRESSAVG: 47839000 55.3438 -54.5347 56.2318 -54.971 -4.91394 25.4191 57.1192 28.7436 -11.8306 TIMING: 47839000 CPU: 45508, 0.00846522/step Wall: 45508, 0.00846522/step, 5.08148 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47839000 1878.7674 10321.3998 6852.4451 88.8967 -67574.0015 -838.3776 0.0000 0.0000 22073.4884 -27197.3817 311.9798 -49270.8701 -27019.1178 309.7456 -301.2700 -314.6518 310865.2445 12.3465 12.8664 PRESSURE: 47839500 24.9869 183.08 -50.1257 183.08 -559.058 69.8217 -50.1257 69.8217 132.703 GPRESSURE: 47839500 89.6504 149.626 4.35189 105.981 -504.104 -55.0081 -110.3 272.955 52.2172 PRESSAVG: 47839500 14.9378 19.3571 -23.5145 19.3571 62.0289 27.3918 -23.5145 27.3918 9.36283 GPRESSAVG: 47839500 15.2534 18.3897 -23.127 18.7573 62.6233 28.858 -23.422 28.6232 9.29581 TIMING: 47839500 CPU: 45512.3, 0.00849274/step Wall: 45512.3, 0.00849275/step, 5.09683 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47839500 1889.4118 10407.3471 6831.0653 80.0780 -67774.8239 -678.3763 0.0000 0.0000 21796.2575 -27449.0403 308.0615 -49245.2978 -27277.6679 311.5639 -133.7894 -120.7454 310537.9005 28.7765 29.0575 LDB: ============= START OF LOAD BALANCING ============== 45517.7 LDB: ============== END OF LOAD BALANCING =============== 45517.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45517.7 LDB: ============= START OF LOAD BALANCING ============== 45518 LDB: Largest compute 145 load 0.044508 is 14.8% of average load 0.300565 LDB: Average compute 0.010279 is 3.4% of average load 0.300565 LDB: TIME 45518 LOAD: AVG 0.300565 MAX 0.336646 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45518 LOAD: AVG 0.300565 MAX 0.336646 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45518 LOAD: AVG 0.300565 MAX 0.316751 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45518 LDB: =============== DONE WITH MIGRATION ================ 45518 Info: useSync: 1 useProxySync: 0 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 -107.051 83.1379 82.9855 83.1379 -363.265 51.6666 82.9855 51.6666 -272.068 GPRESSURE: 47840000 -233.405 238.669 37.0396 -84.837 -227.562 18.7377 37.4599 265.675 -177.146 PRESSAVG: 47840000 -13.7619 35.6063 73.9622 35.6063 58.7226 5.52547 73.9622 5.52547 18.9762 GPRESSAVG: 47840000 -14.8194 34.8519 73.1432 36.9535 59.4522 4.881 74.2542 3.31265 21.2601 TIMING: 47840000 CPU: 45516.6, 0.00863984/step Wall: 45516.6, 0.00863984/step, 5.18391 hours remaining, 3875.628906 MB of memory 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 1924.1842 10255.8019 6925.4372 89.2106 -67846.8350 -654.0191 0.0000 0.0000 21732.0672 -27574.1529 307.1543 -49306.2202 -27425.2042 309.6815 -247.4614 -212.7041 310551.5825 21.3123 21.9643 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47840000 PRESSURE: 47840500 -416.972 -19.1047 10.3183 -19.1047 151.418 92.4279 10.3183 92.4279 -30.7472 GPRESSURE: 47840500 -452.48 -313.987 -59.4456 5.13258 140.815 78.0718 4.42358 249.436 50.5053 PRESSAVG: 47840500 -48.9445 -9.43318 -0.0802709 -9.43318 6.42385 34.2192 -0.0802709 34.2192 6.52155 GPRESSAVG: 47840500 -46.0358 -8.95282 -0.673711 -11.9221 3.09805 33.3863 0.0312079 35.9077 6.20479 TIMING: 47840500 CPU: 45520.8, 0.0083965/step Wall: 45520.8, 0.0083965/step, 5.03674 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47840500 1821.1544 10281.8734 6828.0369 83.3483 -67838.4676 -602.6180 0.0000 0.0000 21972.2236 -27454.4490 310.5486 -49426.6726 -27292.9135 308.8548 -98.7672 -87.0533 310540.2692 -11.9997 -12.2443 PRESSURE: 47841000 -476.57 -118.681 300.124 -118.681 -204.99 -84.2195 300.124 -84.2195 -240.321 GPRESSURE: 47841000 -369.717 -251.627 285.389 -212.04 -260.069 -46.6164 397.664 -128.077 -225.011 PRESSAVG: 47841000 -4.30389 -5.05233 -31.5007 -5.05233 -37.2409 -0.225927 -31.5007 -0.225927 -2.9068 GPRESSAVG: 47841000 -3.66813 -3.03917 -30.0487 -6.13168 -35.8762 -0.818876 -32.6489 -0.766526 -0.815262 TIMING: 47841000 CPU: 45525, 0.00846333/step Wall: 45525, 0.00846333/step, 5.07565 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47841000 1883.0319 10326.7816 6896.6939 75.9813 -67779.8779 -725.7933 0.0000 0.0000 22036.3052 -27286.8773 311.4543 -49323.1825 -27106.9354 309.8445 -307.2938 -284.9324 310474.0336 -14.8172 -13.4532 PRESSURE: 47841500 120.622 22.0553 -184.781 22.0553 162.631 431.687 -184.781 431.687 729.045 GPRESSURE: 47841500 94.4125 36.8351 -122.139 248.565 233.85 320.286 -359.212 223.216 686.932 PRESSAVG: 47841500 -44.7382 -55.2775 66.6245 -55.2775 -10.4813 37.193 66.6245 37.193 21.2384 GPRESSAVG: 47841500 -42.2854 -56.0382 70.1135 -53.801 -10.2058 36.674 67.6771 34.5461 19.4827 TIMING: 47841500 CPU: 45529.3, 0.0084964/step Wall: 45529.3, 0.0084964/step, 5.0943 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47841500 1883.9492 10195.0207 6853.5661 90.1725 -67728.8490 -673.3396 0.0000 0.0000 22144.6175 -27234.8627 312.9851 -49379.4801 -27056.7412 310.5726 337.4327 338.3981 310382.2670 -11.3271 -11.0028 LDB: ============= START OF LOAD BALANCING ============== 45531.2 LDB: ============== END OF LOAD BALANCING =============== 45531.2 LDB: =============== DONE WITH MIGRATION ================ 45531.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45531.6 LDB: Largest compute 145 load 0.045344 is 15.1% of average load 0.301166 LDB: Average compute 0.010261 is 3.4% of average load 0.301166 LDB: TIME 45531.6 LOAD: AVG 0.301166 MAX 0.325843 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45531.6 LOAD: AVG 0.301166 MAX 0.325843 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45531.6 LOAD: AVG 0.301166 MAX 0.317526 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45531.6 LDB: =============== DONE WITH MIGRATION ================ 45531.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47842000 -198.98 247.107 -71.7008 247.107 -445.066 76.5087 -71.7008 76.5087 -678.451 GPRESSURE: 47842000 -295.759 241.679 -213.256 276.088 -281.948 165.245 -46.1677 160.568 -680.34 PRESSAVG: 47842000 66.9952 11.4754 32.5378 11.4754 8.35007 126.716 32.5378 126.716 -10.9155 GPRESSAVG: 47842000 64.3412 8.42822 31.2541 13.5858 8.15394 126.986 30.5809 127.529 -9.43444 TIMING: 47842000 CPU: 45533.5, 0.0084687/step Wall: 45533.5, 0.0084687/step, 5.07652 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47842000 1904.0768 10322.4239 6811.3461 82.5039 -67729.9320 -696.0852 0.0000 0.0000 22055.3083 -27250.3582 311.7228 -49305.6665 -27085.5563 309.8418 -440.8321 -419.3493 310588.0501 21.4766 21.0202 PRESSURE: 47842500 -82.419 -152.374 493.252 -152.374 -642.275 212.991 493.252 212.991 -907.057 GPRESSURE: 47842500 -78.2087 -229.732 376.209 -46.8365 -521.994 265.952 569.759 410.482 -973.749 PRESSAVG: 47842500 57.5973 -2.26697 19.2986 -2.26697 -58.352 8.72249 19.2986 8.72249 3.7931 GPRESSAVG: 47842500 58.3365 -0.820969 21.8405 -2.82989 -55.451 9.51811 18.4298 6.14123 5.48921 TIMING: 47842500 CPU: 45537.7, 0.0084421/step Wall: 45537.7, 0.0084421/step, 5.0594 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47842500 1828.4007 10396.3540 6866.8000 85.2849 -67697.7116 -732.3837 0.0000 0.0000 21724.3256 -27528.9302 307.0448 -49253.2558 -27363.5931 309.4791 -543.9169 -524.6503 310405.4453 1.0128 2.7916 PRESSURE: 47843000 194.678 -318.502 32.2803 -318.502 -179.871 -199.032 32.2803 -199.032 -258.245 GPRESSURE: 47843000 403.85 -220.502 -20.2924 -120.645 -260.623 -210.609 -112.929 -193.156 -341.377 PRESSAVG: 47843000 75.1555 -35.8707 55.0995 -35.8707 -92.9026 46.9132 55.0995 46.9132 -8.4214 GPRESSAVG: 47843000 74.2719 -36.6594 54.6748 -35.9398 -91.8112 48.5303 53.922 49.5122 -8.10577 TIMING: 47843000 CPU: 45541.9, 0.0084158/step Wall: 45541.9, 0.0084158/step, 5.04247 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47843000 1847.9882 10320.1995 6846.9735 75.3394 -67478.6949 -749.3056 0.0000 0.0000 21854.1483 -27283.3515 308.8797 -49137.4998 -27118.9518 308.4601 -81.1461 -66.0501 311394.9543 -8.7228 -8.5484 LDB: ============= START OF LOAD BALANCING ============== 45544.7 LDB: ============== END OF LOAD BALANCING =============== 45544.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45544.7 LDB: ============= START OF LOAD BALANCING ============== 45545.1 LDB: Largest compute 145 load 0.044413 is 14.7% of average load 0.301383 LDB: Average compute 0.010235 is 3.4% of average load 0.301383 LDB: TIME 45545.1 LOAD: AVG 0.301383 MAX 0.325538 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45545.1 LOAD: AVG 0.301383 MAX 0.325538 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45545.1 LOAD: AVG 0.301383 MAX 0.317838 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45545.1 LDB: =============== DONE WITH MIGRATION ================ 45545.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47843500 -383.341 174.2 213.135 174.2 415.419 21.5704 213.135 21.5704 33.9506 GPRESSURE: 47843500 -215.051 479.507 222.252 211.833 459.912 114.903 329.96 -75.4889 -17.897 PRESSAVG: 47843500 65.3748 70.2589 8.51573 70.2589 -10.7738 20.6014 8.51573 20.6014 -21.1118 GPRESSAVG: 47843500 65.4468 70.5024 8.2871 69.4823 -9.73346 19.2918 9.03955 18.5959 -20.6873 TIMING: 47843500 CPU: 45546.2, 0.0084975/step Wall: 45546.2, 0.0084975/step, 5.09024 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47843500 1813.5870 10276.9809 6892.3937 87.5699 -67440.6402 -671.1800 0.0000 0.0000 21639.5398 -27401.7490 305.8465 -49041.2888 -27237.5492 309.8553 22.0098 75.6545 310690.3665 11.1631 11.6754 PRESSURE: 47844000 72.0701 258.5 -54.916 258.5 -314.393 -60.1701 -54.916 -60.1701 -259.752 GPRESSURE: 47844000 -36.4815 154.116 10.4247 197.968 -176.278 -1.79587 -144.375 120.466 -145.536 PRESSAVG: 47844000 -111.057 88.3931 -9.10483 88.3931 25.3286 57.1355 -9.10483 57.1355 -27.4318 GPRESSAVG: 47844000 -111.766 86.6612 -8.42894 88.828 26.6993 57.9102 -9.03173 56.8231 -25.4519 TIMING: 47844000 CPU: 45550.4, 0.00847156/step Wall: 45550.4, 0.00847156/step, 5.07352 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47844000 1927.9546 10289.9434 6826.1591 93.2077 -68134.8481 -283.2368 0.0000 0.0000 21983.0598 -27297.7604 310.7017 -49280.8202 -27139.0048 309.6079 -167.3580 -119.4317 309662.4477 -37.7200 -36.8395 PRESSURE: 47844500 -73.1381 -44.2065 9.77441 -44.2065 363.401 -115.705 9.77441 -115.705 400.33 GPRESSURE: 47844500 76.0606 -6.28406 105.215 -112.774 324.61 -231.506 -236.652 46.5716 405.612 PRESSAVG: 47844500 -11.9273 104.508 -52.8961 104.508 47.2197 2.15035 -52.8961 2.15035 17.0225 GPRESSAVG: 47844500 -11.4025 106.454 -53.7733 102.269 46.1555 1.57016 -53.8735 1.84761 16.3296 TIMING: 47844500 CPU: 45554.6, 0.00843174/step Wall: 45554.6, 0.00843174/step, 5.0485 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47844500 1862.9448 10350.5945 6859.3310 88.0117 -67777.2652 -610.1277 0.0000 0.0000 21797.9678 -27428.5433 308.0857 -49226.5111 -27261.2438 310.0113 230.1978 268.7609 310747.5763 17.4383 17.0275 LDB: ============= START OF LOAD BALANCING ============== 45558.3 LDB: ============== END OF LOAD BALANCING =============== 45558.3 LDB: =============== DONE WITH MIGRATION ================ 45558.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45558.6 LDB: Largest compute 145 load 0.048467 is 16.1% of average load 0.300688 LDB: Average compute 0.010235 is 3.4% of average load 0.300688 LDB: TIME 45558.6 LOAD: AVG 0.300688 MAX 0.323712 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45558.6 LOAD: AVG 0.300688 MAX 0.323712 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45558.6 LOAD: AVG 0.300688 MAX 0.316914 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45558.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45558.6 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 159.591 -310.79 3.75898 -310.79 -201.753 335.218 3.75898 335.218 413.704 GPRESSURE: 47845000 -78.9259 -223.855 243.778 -403.515 -22.6042 176.783 109.459 44.9786 614.875 PRESSAVG: 47845000 -3.24666 55.2325 -47.1315 55.2325 12.1985 47.0521 -47.1315 47.0521 -1.79775 GPRESSAVG: 47845000 -3.00739 55.0246 -48.0966 54.619 14.3114 47.7758 -44.6528 45.5467 -4.60199 TIMING: 47845000 CPU: 45559, 0.00865769/step Wall: 45559, 0.00865769/step, 5.18259 hours remaining, 3875.628906 MB of memory 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 1825.7016 10350.7570 6857.1525 81.5006 -67922.9805 -493.3589 0.0000 0.0000 22059.0204 -27242.2073 311.7753 -49301.2277 -27064.4834 310.0349 123.8474 171.1150 311054.6646 2.3847 2.2340 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47845000 PRESSURE: 47845500 6.93168 -247.773 -194.584 -247.773 -192.456 365.445 -194.584 365.445 -546.319 GPRESSURE: 47845500 268.885 -275.665 -351.135 -352.284 -274.707 308.692 -223.894 112.42 -589.339 PRESSAVG: 47845500 18.1796 6.54319 -47.1985 6.54319 18.4542 67.0618 -47.1985 67.0618 -0.0265985 GPRESSAVG: 47845500 19.5927 5.12248 -47.5691 7.68023 17.8527 68.0775 -48.663 64.6605 -0.169075 TIMING: 47845500 CPU: 45563.2, 0.0084982/step Wall: 45563.2, 0.0084982/step, 5.08593 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47845500 1841.6776 10337.6846 6856.1841 75.8412 -67693.1333 -667.9693 0.0000 0.0000 21910.5032 -27339.2118 309.6762 -49249.7150 -27169.6521 309.5768 -243.9476 -198.3868 310396.0041 12.2024 12.4254 PRESSURE: 47846000 -217.075 152.532 -56.188 152.532 -153.932 -228.402 -56.188 -228.402 -147.081 GPRESSURE: 47846000 -250.52 198.148 -124.056 -4.16538 -115.401 -250.067 -137.868 -251.594 -110.358 PRESSAVG: 47846000 17.5657 -74.7054 8.54035 -74.7054 27.1201 67.2787 8.54035 67.2787 -1.50221 GPRESSAVG: 47846000 16.8401 -74.4537 8.10741 -74.6375 27.4412 65.4407 9.57919 68.5947 -1.63873 TIMING: 47846000 CPU: 45567.4, 0.0084819/step Wall: 45567.4, 0.0084819/step, 5.075 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47846000 1883.4306 10254.0457 6864.5294 83.6927 -67792.5737 -695.7244 0.0000 0.0000 21854.1887 -27548.4111 308.8803 -49402.5998 -27359.9476 309.3342 -172.6959 -158.7597 310593.5514 14.3946 14.2142 LDB: ============= START OF LOAD BALANCING ============== 45572 LDB: ============== END OF LOAD BALANCING =============== 45572 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45572 LDB: ============= START OF LOAD BALANCING ============== 45572.3 LDB: Largest compute 145 load 0.045018 is 15.0% of average load 0.300531 LDB: Average compute 0.010273 is 3.4% of average load 0.300531 LDB: TIME 45572.3 LOAD: AVG 0.300531 MAX 0.3229 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45572.3 LOAD: AVG 0.300531 MAX 0.3229 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45572.3 LOAD: AVG 0.300531 MAX 0.316968 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45572.3 LDB: =============== DONE WITH MIGRATION ================ 45572.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47846500 198.105 299.017 132.483 299.017 -307.474 -332.129 132.483 -332.129 369.097 GPRESSURE: 47846500 100.457 171.436 -47.8628 167.524 -69.4805 -347.46 119.906 -8.3808 365.185 PRESSAVG: 47846500 101.623 -10.1616 12.8734 -10.1616 -62.3106 23.0673 12.8734 23.0673 -5.32709 GPRESSAVG: 47846500 102.013 -12.0299 12.0094 -8.36526 -61.4241 23.2456 13.7969 24.2077 -5.11234 TIMING: 47846500 CPU: 45571.7, 0.00850601/step Wall: 45571.7, 0.00850601/step, 5.08825 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47846500 1873.0538 10322.8279 6870.0404 93.8298 -67800.4094 -702.4674 0.0000 0.0000 21960.0798 -27383.0451 310.3769 -49343.1249 -27210.3008 309.2100 86.5759 132.0540 309773.5774 11.3286 11.8254 PRESSURE: 47847000 -89.8069 -93.8628 169.646 -93.8628 673.174 -281.55 169.646 -281.55 88.6411 GPRESSURE: 47847000 -17.3913 -2.08827 -16.2082 -23.1459 542.455 -337.959 96.8826 -423.056 205.907 PRESSAVG: 47847000 57.1896 43.6254 8.86009 43.6254 -53.2699 84.9602 8.86009 84.9602 -19.0342 GPRESSAVG: 47847000 54.2 46.2642 9.49583 41.8826 -53.7311 84.5239 8.60245 84.2751 -20.2375 TIMING: 47847000 CPU: 45576, 0.00854991/step Wall: 45576, 0.00854991/step, 5.11332 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47847000 1868.7978 10275.2776 6847.1305 86.9851 -68247.3035 -369.0153 0.0000 0.0000 21835.8853 -27702.2424 308.6216 -49538.1278 -27519.1700 308.7761 224.0027 243.6569 311268.5340 -5.0382 -6.5896 PRESSURE: 47847500 45.6328 -307.997 -262.207 -307.997 29.6474 -200.651 -262.207 -200.651 -706.661 GPRESSURE: 47847500 144.436 -217.907 -160.705 -174.051 -53.7573 -342.884 -281.558 -83.4383 -603.992 PRESSAVG: 47847500 63.1681 75.885 58.8226 75.885 16.5357 9.5817 58.8226 9.5817 -42.9341 GPRESSAVG: 47847500 63.1724 75.8346 59.3673 76.213 15.8657 7.99203 57.5457 6.72566 -41.8934 TIMING: 47847500 CPU: 45580.2, 0.00842999/step Wall: 45580.2, 0.00842999/step, 5.04043 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47847500 1856.3724 10342.1136 6912.7778 78.0000 -68151.2293 -493.0174 0.0000 0.0000 21900.8992 -27554.0837 309.5405 -49454.9829 -27372.7698 309.5827 -210.4601 -171.1045 311273.7130 12.2566 12.3816 LDB: ============= START OF LOAD BALANCING ============== 45585.6 LDB: ============== END OF LOAD BALANCING =============== 45585.6 LDB: =============== DONE WITH MIGRATION ================ 45585.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45585.9 LDB: Largest compute 3259 load 0.041696 is 13.8% of average load 0.301238 LDB: Average compute 0.010248 is 3.4% of average load 0.301238 LDB: TIME 45585.9 LOAD: AVG 0.301238 MAX 0.329592 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45585.9 LOAD: AVG 0.301238 MAX 0.329592 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45585.9 LOAD: AVG 0.301238 MAX 0.317236 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45585.9 LDB: =============== DONE WITH MIGRATION ================ 45585.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47848000 -98.8025 -50.3448 363.138 -50.3448 -257.843 122.195 363.138 122.195 -234.871 GPRESSURE: 47848000 -65.7127 -64.6823 356.853 94.0167 -285.037 170.563 410.877 275.38 -211.16 PRESSAVG: 47848000 -24.4474 17.0112 59.0976 17.0112 -17.6353 -66.6596 59.0976 -66.6596 20.6208 GPRESSAVG: 47848000 -26.7368 17.7236 58.1986 15.8983 -17.6009 -66.454 60.555 -66.1636 19.3702 TIMING: 47848000 CPU: 45584.4, 0.00851905/step Wall: 45584.4, 0.00851905/step, 5.0925 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47848000 1849.4063 10427.0531 6815.0023 85.2188 -67669.8988 -694.7021 0.0000 0.0000 22164.5499 -27023.3707 313.2668 -49187.9205 -26847.1971 309.8988 -197.1720 -187.3032 311590.5531 -7.1540 -8.3225 PRESSURE: 47848500 -618.204 359.957 -25.8518 359.957 -627.831 -22.4311 -25.8518 -22.4311 244.388 GPRESSURE: 47848500 -603.811 536.108 -64.9229 281.082 -430.458 -29.7422 -258.828 -170.307 137.965 PRESSAVG: 47848500 6.50667 58.7452 69.2489 58.7452 -8.97469 -12.8178 69.2489 -12.8178 -13.3204 GPRESSAVG: 47848500 8.1396 57.832 69.0255 59.8214 -8.93526 -13.5451 67.5696 -11.5222 -12.1329 TIMING: 47848500 CPU: 45588.7, 0.00847603/step Wall: 45588.7, 0.00847603/step, 5.0656 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47848500 1873.2957 10270.8645 6797.7172 88.6828 -67585.3144 -753.9461 0.0000 0.0000 22071.5031 -27237.1973 311.9517 -49308.7004 -27059.3872 311.5373 -333.8824 -298.7679 310300.3437 -5.2628 -4.3095 PRESSURE: 47849000 138.901 -40.3815 -1.79333 -40.3815 -823.521 279.214 -1.79333 279.214 -282.799 GPRESSURE: 47849000 49.6803 -110.902 -36.2305 9.92685 -654.121 219.111 99.2722 51.0727 -357.743 PRESSAVG: 47849000 -50.2195 53.8718 7.17592 53.8718 30.7728 7.0912 7.17592 7.0912 14.3155 GPRESSAVG: 47849000 -50.4347 53.7732 8.13843 51.8505 30.1346 5.37689 8.3281 7.14298 14.9011 TIMING: 47849000 CPU: 45592.9, 0.0085372/step Wall: 45592.9, 0.0085372/step, 5.10098 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47849000 1864.4972 10479.1648 6879.2167 75.8593 -67629.4004 -764.8188 0.0000 0.0000 21922.9186 -27172.5627 309.8517 -49095.4812 -27011.5202 311.2154 -322.4732 -320.7279 310046.4049 -1.7104 -1.7997 PRESSURE: 47849500 122.484 194.61 296.416 194.61 -131.436 140.121 296.416 140.121 -652.574 GPRESSURE: 47849500 125.685 283.597 224.731 192.562 -89.4845 157.616 135.28 197.509 -664.907 PRESSAVG: 47849500 -74.8936 43.2114 73.8184 43.2114 67.647 -34.2524 73.8184 -34.2524 -4.95004 GPRESSAVG: 47849500 -74.5185 44.5207 72.4969 43.5979 67.176 -35.8863 69.8518 -34.4792 -3.70458 TIMING: 47849500 CPU: 45597.2, 0.00850391/step Wall: 45597.2, 0.0085039/step, 5.0799 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47849500 1856.7273 10292.0423 6872.4203 82.2494 -67957.4226 -475.0594 0.0000 0.0000 22197.7430 -27131.2997 313.7360 -49329.0427 -26953.4592 310.6198 -220.5087 -209.5687 311121.3773 -4.0655 -3.6823 LDB: ============= START OF LOAD BALANCING ============== 45599.2 LDB: ============== END OF LOAD BALANCING =============== 45599.2 LDB: =============== DONE WITH MIGRATION ================ 45599.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45599.5 LDB: Largest compute 2970 load 0.042488 is 14.1% of average load 0.300946 LDB: Average compute 0.010228 is 3.4% of average load 0.300946 LDB: TIME 45599.5 LOAD: AVG 0.300946 MAX 0.327003 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45599.5 LOAD: AVG 0.300946 MAX 0.327003 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45599.5 LOAD: AVG 0.300946 MAX 0.317454 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45599.5 LDB: =============== DONE WITH MIGRATION ================ 45599.5 Info: useSync: 1 useProxySync: 0 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 323.834 122.35 -474.691 122.35 242.003 341.737 -474.691 341.737 503.903 GPRESSURE: 47850000 327.631 -65.599 -470.349 271.68 416.385 475.462 -316.48 329.669 434.803 PRESSAVG: 47850000 -8.69752 55.2748 -19.3033 55.2748 -4.63908 71.9645 -19.3033 71.9645 -44.5527 GPRESSAVG: 47850000 -6.54905 52.9699 -16.6268 54.2017 -3.67982 71.5377 -17.3455 69.8589 -45.9809 TIMING: 47850000 CPU: 45601.5, 0.00853993/step Wall: 45601.5, 0.00853993/step, 5.10024 hours remaining, 3875.628906 MB of memory 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 1864.5908 10424.3682 6885.1360 77.6305 -67900.3127 -532.5145 0.0000 0.0000 21952.9366 -27228.1651 310.2760 -49181.1017 -27050.5972 310.2816 356.5801 392.9395 309775.5584 -19.2964 -18.7366 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47850000 PRESSURE: 47850500 414.358 71.2055 -181.006 71.2055 -212.486 289.914 -181.006 289.914 -372.303 GPRESSURE: 47850500 158.271 45.3991 -140.474 83.9158 -22.6945 315.683 -39.9394 239.247 -247.313 PRESSAVG: 47850500 -61.7408 55.8468 22.4974 55.8468 96.3457 10.753 22.4974 10.753 -7.20892 GPRESSAVG: 47850500 -63.1652 56.5532 21.6752 55.9369 96.7389 11.6481 21.7158 9.53342 -4.83699 TIMING: 47850500 CPU: 45605.7, 0.00851076/step Wall: 45605.7, 0.00851076/step, 5.08163 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47850500 1835.9432 10333.7312 6844.7031 84.7648 -67827.5039 -696.9324 0.0000 0.0000 22162.5143 -27262.7797 313.2381 -49425.2940 -27071.5619 310.8351 -56.8102 -37.2454 309592.2255 9.1320 9.5789 PRESSURE: 47851000 -55.3635 -89.1742 -13.2756 -89.1742 -77.8636 -124.452 -13.2756 -124.452 545.08 GPRESSURE: 47851000 -10.647 272.802 303.274 -19.3095 -162.771 -272.858 15.4891 32.0486 684.91 PRESSAVG: 47851000 2.38932 19.1758 55.0892 19.1758 -7.61912 51.0584 55.0892 51.0584 9.78678 GPRESSAVG: 47851000 2.10145 19.6061 54.2202 19.6241 -5.26912 50.9663 55.8464 51.3785 8.25827 TIMING: 47851000 CPU: 45610, 0.0085198/step Wall: 45610, 0.0085198/step, 5.08585 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47851000 1816.6911 10380.5683 6846.5054 79.1612 -67868.4120 -498.1417 0.0000 0.0000 21954.4232 -27289.2045 310.2970 -49243.6277 -27120.2456 311.6792 137.2843 170.4973 309782.0794 1.5190 1.6969 LDB: ============= START OF LOAD BALANCING ============== 45612.8 LDB: ============== END OF LOAD BALANCING =============== 45612.8 LDB: =============== DONE WITH MIGRATION ================ 45612.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45613.2 LDB: Largest compute 2970 load 0.045210 is 15.0% of average load 0.301510 LDB: Average compute 0.010271 is 3.4% of average load 0.301510 LDB: TIME 45613.2 LOAD: AVG 0.30151 MAX 0.330141 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45613.2 LOAD: AVG 0.30151 MAX 0.330141 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45613.2 LOAD: AVG 0.30151 MAX 0.317931 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45613.2 LDB: =============== DONE WITH MIGRATION ================ 45613.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47851500 233.336 165.734 -117.671 165.734 320.468 -119.661 -117.671 -119.661 862.017 GPRESSURE: 47851500 276.418 185.724 -242.63 218.635 189.513 -171.325 -79.1871 -156.359 937.016 PRESSAVG: 47851500 40.4403 67.723 91.6587 67.723 -9.57194 -16.7577 91.6587 -16.7577 19.4414 GPRESSAVG: 47851500 39.0862 65.9569 91.0438 67.7789 -9.56308 -16.832 91.8593 -15.3637 19.19 TIMING: 47851500 CPU: 45614.3, 0.00852599/step Wall: 45614.3, 0.00852599/step, 5.08836 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47851500 1864.9982 10279.0162 6857.4227 80.1950 -67881.2263 -646.9392 0.0000 0.0000 22003.4485 -27443.0849 310.9899 -49446.5334 -27274.2430 309.4036 471.9407 467.6491 309441.5156 16.7699 16.2377 PRESSURE: 47852000 373.532 140.764 78.0349 140.764 -324.412 -66.5823 78.0349 -66.5823 -399.752 GPRESSURE: 47852000 319.433 463.523 124.204 -13.6004 -338.179 -8.95899 12.6268 -80.9384 -274.872 PRESSAVG: 47852000 43.4271 29.7516 48.8541 29.7516 -64.6716 -20.1493 48.8541 -20.1493 -10.5139 GPRESSAVG: 47852000 43.8622 31.1561 50.0482 28.7175 -63.3745 -18.8258 46.8645 -18.8436 -9.46207 TIMING: 47852000 CPU: 45618.5, 0.00847282/step Wall: 45618.5, 0.00847282/step, 5.05545 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47852000 1884.3737 10309.3966 6855.2351 75.9296 -68000.0780 -580.8895 0.0000 0.0000 21877.4991 -27578.5336 309.2097 -49456.0327 -27409.2356 310.0235 -116.8772 -97.8723 310210.7435 -10.5861 -9.6581 PRESSURE: 47852500 270.712 -226.586 1091.75 -226.586 148.773 32.2822 1091.75 32.2822 424.987 GPRESSURE: 47852500 363.47 -291.192 967.058 -169.866 -16.0798 -219.421 985.841 13.8002 582.822 PRESSAVG: 47852500 6.70227 -37.6702 46.6214 -37.6702 -44.8967 21.0461 46.6214 21.0461 6.85135 GPRESSAVG: 47852500 7.11508 -38.3161 45.1629 -37.586 -45.3505 20.0423 46.8906 20.505 4.43475 TIMING: 47852500 CPU: 45622.7, 0.00849729/step Wall: 45622.7, 0.00849729/step, 5.06887 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47852500 1867.4066 10313.8468 6843.9988 78.7240 -68083.2962 -442.2118 0.0000 0.0000 21815.3743 -27606.1574 308.3317 -49421.5317 -27434.8393 308.6205 281.4906 310.0707 310395.2225 -10.4477 -11.2669 LDB: ============= START OF LOAD BALANCING ============== 45626.4 LDB: ============== END OF LOAD BALANCING =============== 45626.4 LDB: =============== DONE WITH MIGRATION ================ 45626.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45626.7 LDB: Largest compute 128 load 0.041081 is 13.7% of average load 0.300841 LDB: Average compute 0.010232 is 3.4% of average load 0.300841 LDB: TIME 45626.7 LOAD: AVG 0.300841 MAX 0.325329 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45626.7 LOAD: AVG 0.300841 MAX 0.325329 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45626.7 LOAD: AVG 0.300841 MAX 0.317294 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45626.7 LDB: =============== DONE WITH MIGRATION ================ 45626.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47853000 181.028 -138.523 -226.859 -138.523 5.55343 109.844 -226.859 109.844 278.556 GPRESSURE: 47853000 208.925 -54.6235 -214.403 -68.0871 -28.8734 92.4659 -172.485 12.8488 378.745 PRESSAVG: 47853000 3.07811 1.09192 -25.9259 1.09192 20.9626 16.3845 -25.9259 16.3845 18.4574 GPRESSAVG: 47853000 2.38635 2.44579 -26.4202 3.03571 19.4294 17.2147 -25.6535 13.1982 18.7849 TIMING: 47853000 CPU: 45627, 0.00851862/step Wall: 45627, 0.00851862/step, 5.08041 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47853000 1904.0118 10409.4552 6889.9867 84.1223 -67997.2854 -604.7850 0.0000 0.0000 21975.2651 -27339.2293 310.5915 -49314.4944 -27170.4367 310.0249 155.0457 186.2653 310424.7785 14.1660 13.5336 PRESSURE: 47853500 497.42 184.526 3.93671 184.526 675.497 -274.05 3.93671 -274.05 897.967 GPRESSURE: 47853500 524.497 70.4863 -30.9651 228.739 702.501 -289.972 187.487 -180.538 875.636 PRESSAVG: 47853500 5.35835 47.8742 24.398 47.8742 -17.4123 -9.08219 24.398 -9.08219 -32.9801 GPRESSAVG: 47853500 7.25491 48.9009 24.6869 47.3066 -17.5458 -7.29751 24.9011 -7.04913 -31.4684 TIMING: 47853500 CPU: 45631.3, 0.00857725/step Wall: 45631.3, 0.00857726/step, 5.11419 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47853500 1892.5574 10434.4825 6862.9849 82.8261 -67790.3146 -505.9112 0.0000 0.0000 21951.4119 -27071.9630 310.2544 -49023.3749 -26900.5173 310.6131 690.2946 700.8780 309843.8021 -15.0113 -13.9198 PRESSURE: 47854000 184.621 162.896 55.5229 162.896 34.8878 -123.624 55.5229 -123.624 650.921 GPRESSURE: 47854000 225.966 126.644 2.7078 340.4 209.729 -38.2686 42.1803 -183.393 509.383 PRESSAVG: 47854000 57.4464 14.7493 72.0774 14.7493 4.46392 4.03207 72.0774 4.03207 16.7388 GPRESSAVG: 47854000 56.6119 15.0027 72.1795 13.7174 4.03406 1.81878 70.7957 5.26563 16.4991 TIMING: 47854000 CPU: 45635.5, 0.00851122/step Wall: 45635.5, 0.00851122/step, 5.07363 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47854000 1864.4109 10437.6254 6809.0206 72.1585 -67804.7538 -537.5780 0.0000 0.0000 22002.4625 -27156.6538 310.9759 -49159.1163 -26997.1555 311.9870 290.1433 315.0258 311196.6596 26.2164 25.7150 LDB: ============= START OF LOAD BALANCING ============== 45640.1 LDB: ============== END OF LOAD BALANCING =============== 45640.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45640.1 LDB: ============= START OF LOAD BALANCING ============== 45640.4 LDB: Largest compute 2970 load 0.043528 is 14.5% of average load 0.301223 LDB: Average compute 0.010278 is 3.4% of average load 0.301223 LDB: TIME 45640.4 LOAD: AVG 0.301223 MAX 0.326404 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45640.4 LOAD: AVG 0.301223 MAX 0.326404 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45640.4 LOAD: AVG 0.301223 MAX 0.317649 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45640.4 LDB: =============== DONE WITH MIGRATION ================ 45640.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47854500 453.549 -57.4219 269.644 -57.4219 623.348 137.742 269.644 137.742 238.916 GPRESSURE: 47854500 402.125 -107.51 310.797 -32.7801 614.133 -27.521 27.5598 -118.283 310.299 PRESSAVG: 47854500 -27.7627 20.4675 21.5953 20.4675 66.4325 11.4689 21.5953 11.4689 34.9558 GPRESSAVG: 47854500 -28.0052 18.7084 22.6189 21.4666 66.2649 10.1411 22.9206 12.0219 33.7212 TIMING: 47854500 CPU: 45639.8, 0.00852906/step Wall: 45639.8, 0.00852906/step, 5.08308 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47854500 1837.1886 10421.8285 6875.8587 73.5647 -68039.5650 -437.2962 0.0000 0.0000 21904.1464 -27364.2743 309.5864 -49268.4207 -27199.2840 311.0273 438.6046 442.1856 309128.8114 24.5419 23.9937 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 -267.882 412.593 -225.603 412.593 404.793 147.31 -225.603 147.31 -218.906 GPRESSURE: 47855000 -114.968 438.563 -272.339 426.732 293.808 241.352 -148.647 60.3376 -233.705 PRESSAVG: 47855000 47.766 33.3548 4.72371 33.3548 31.1817 9.72185 4.72371 9.72185 5.63377 GPRESSAVG: 47855000 48.1124 34.8125 3.63469 35.0137 32.0186 9.07478 4.85083 9.53267 5.96962 TIMING: 47855000 CPU: 45644.1, 0.00863773/step Wall: 45644.1, 0.00863773/step, 5.14665 hours remaining, 3875.628906 MB of memory 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 1851.9679 10260.9213 6863.9737 83.2315 -67860.3819 -607.0949 0.0000 0.0000 21995.4566 -27411.9257 310.8769 -49407.3824 -27236.6425 310.1348 -27.3319 -18.2883 311163.0962 28.1938 28.7002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47855000 PRESSURE: 47855500 -679.511 384.279 -262.382 384.279 210.067 226.807 -262.382 226.807 -1252.58 GPRESSURE: 47855500 -679.745 279.237 -326.169 382.903 69.9858 214.834 -30.2556 133.144 -1024.1 PRESSAVG: 47855500 -18.9853 -0.593955 -3.34442 -0.593955 29.302 -57.3053 -3.34442 -57.3053 5.18236 GPRESSAVG: 47855500 -20.3741 -1.26195 -3.20578 1.03897 29.3176 -56.3413 -7.26144 -58.4255 7.38962 TIMING: 47855500 CPU: 45648.4, 0.00858582/step Wall: 45648.4, 0.00858582/step, 5.11452 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47855500 1912.4088 10257.5848 6903.8577 73.8089 -67928.9108 -568.3779 0.0000 0.0000 21918.1110 -27431.5174 309.7837 -49349.6285 -27253.3488 309.4882 -574.0086 -544.6182 310980.9768 5.1664 5.4444 LDB: ============= START OF LOAD BALANCING ============== 45653.8 LDB: ============== END OF LOAD BALANCING =============== 45653.8 LDB: =============== DONE WITH MIGRATION ================ 45653.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45654.1 LDB: Largest compute 2970 load 0.046363 is 15.5% of average load 0.300081 LDB: Average compute 0.010242 is 3.4% of average load 0.300081 LDB: TIME 45654.1 LOAD: AVG 0.300081 MAX 0.327708 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45654.1 LOAD: AVG 0.300081 MAX 0.327708 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45654.1 LOAD: AVG 0.300081 MAX 0.316439 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45654.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45654.2 PRESSURE: 47856000 281.076 -58.1878 -158.756 -58.1878 -29.807 75.9279 -158.756 75.9279 71.1079 GPRESSURE: 47856000 346.63 -26.7321 -236.837 24.9336 77.5885 9.19507 -300.329 81.8913 -25.8285 PRESSAVG: 47856000 -14.0474 -8.74732 54.655 -8.74732 29.3815 36.0553 54.655 36.0553 4.71513 GPRESSAVG: 47856000 -15.4482 -8.60005 54.6327 -6.80642 31.5547 34.8247 54.3335 36.7098 5.34452 TIMING: 47856000 CPU: 45652.7, 0.00856176/step Wall: 45652.7, 0.00856176/step, 5.09901 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47856000 1908.5368 10342.9837 6902.5454 73.7465 -67642.9548 -777.8334 0.0000 0.0000 21952.5239 -27240.4519 310.2701 -49192.9758 -27078.9932 309.9551 107.4590 132.7968 310620.9916 6.6831 7.1503 PRESSURE: 47856500 -184.672 -39.0877 -346.51 -39.0877 122.29 345.977 -346.51 345.977 -184.063 GPRESSURE: 47856500 -288.697 57.3089 -320.488 70.0896 149.115 424.909 -167.87 425.498 -46.4744 PRESSAVG: 47856500 -25.0803 19.2557 75.1296 19.2557 44.6157 61.0877 75.1296 61.0877 22.9122 GPRESSAVG: 47856500 -24.4402 19.5974 76.103 18.8497 44.1442 60.5228 77.2708 62.1323 23.314 TIMING: 47856500 CPU: 45657, 0.00858242/step Wall: 45657, 0.00858242/step, 5.11012 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47856500 1845.0385 10394.7763 6898.8108 81.0946 -67747.1244 -781.6517 0.0000 0.0000 21847.6967 -27461.3592 308.7885 -49309.0559 -27288.6525 310.3185 -82.1483 -62.0191 309431.7172 14.1492 14.3393 PRESSURE: 47857000 6.12577 50.9138 354.947 50.9138 -172.001 270.157 354.947 270.157 316.92 GPRESSURE: 47857000 -101.044 65.5721 282.244 75.8585 -86.6744 77.1137 354.691 114.85 435.32 PRESSAVG: 47857000 -35.3661 17.6166 -38.3445 17.6166 -8.58608 -6.19115 -38.3445 -6.19115 23.8796 GPRESSAVG: 47857000 -33.061 18.6313 -41.2857 17.3502 -8.55178 -4.69871 -36.6511 -7.78327 24.6161 TIMING: 47857000 CPU: 45661.2, 0.00846007/step Wall: 45661.2, 0.00846007/step, 5.03609 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47857000 1831.3472 10212.0747 6901.6476 86.7541 -67672.7182 -586.9157 0.0000 0.0000 21937.6274 -27290.1829 310.0596 -49227.8102 -27120.7993 308.9542 50.3480 82.5336 310126.8266 -6.6909 -5.6656 PRESSURE: 47857500 150.429 206.009 349.291 206.009 -317.606 -38.7428 349.291 -38.7428 319.225 GPRESSURE: 47857500 129.35 247.76 191.476 279.52 -199.713 -23.5048 171.425 12.4379 263.317 PRESSAVG: 47857500 -18.5884 15.5746 14.4208 15.5746 10.4246 11.1861 14.4208 11.1861 -14.8567 GPRESSAVG: 47857500 -19.2817 15.1594 14.771 16.4775 9.35818 11.714 13.7276 13.7049 -15.5249 TIMING: 47857500 CPU: 45665.5, 0.00853362/step Wall: 45665.5, 0.00853361/step, 5.07869 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47857500 1868.8483 10288.7237 6879.2926 93.8330 -67713.6052 -794.4155 0.0000 0.0000 22133.2997 -27244.0234 312.8251 -49377.3230 -27068.7156 310.5406 50.6826 64.3180 310443.9985 -7.6735 -8.4828 LDB: ============= START OF LOAD BALANCING ============== 45667.5 LDB: ============== END OF LOAD BALANCING =============== 45667.5 LDB: =============== DONE WITH MIGRATION ================ 45667.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45667.8 LDB: Largest compute 2939 load 0.043240 is 14.4% of average load 0.301038 LDB: Average compute 0.010265 is 3.4% of average load 0.301038 LDB: TIME 45667.8 LOAD: AVG 0.301038 MAX 0.326743 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45667.8 LOAD: AVG 0.301038 MAX 0.326743 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45667.8 LOAD: AVG 0.301038 MAX 0.31746 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45667.8 LDB: =============== DONE WITH MIGRATION ================ 45667.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47858000 -372.62 -125.03 16.6602 -125.03 -409.678 100.296 16.6602 100.296 -244.957 GPRESSURE: 47858000 -365.676 58.0653 71.2189 -131.161 -353.823 158.379 -38.3309 -35.3777 -279.423 PRESSAVG: 47858000 48.7238 16.0348 -0.647124 16.0348 -56.9616 -2.95344 -0.647124 -2.95344 -5.1605 GPRESSAVG: 47858000 47.6248 15.2494 -2.02366 16.0578 -54.6783 -1.9759 0.234682 -2.66714 -4.66355 TIMING: 47858000 CPU: 45669.7, 0.00847054/step Wall: 45669.7, 0.00847054/step, 5.03997 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47858000 1908.6163 10321.0156 6873.5351 81.7981 -67649.1048 -683.6157 0.0000 0.0000 21922.9623 -27224.7931 309.8523 -49147.7554 -27060.5972 309.7869 -342.4185 -332.9740 311341.5318 -4.4661 -3.9057 PRESSURE: 47858500 283.027 -43.9967 -65.2114 -43.9967 627.562 111.274 -65.2114 111.274 1183.37 GPRESSURE: 47858500 313.447 -249.761 -29.0977 83.2549 644.446 63.7992 -142.719 -159.854 1167.17 PRESSAVG: 47858500 -21.2409 51.497 -14.5671 51.497 11.7409 68.6011 -14.5671 68.6011 -15.6255 GPRESSAVG: 47858500 -20.0265 52.3658 -14.8093 51.5476 12.2958 69.6457 -16.3343 67.3888 -15.2508 TIMING: 47858500 CPU: 45673.9, 0.00846109/step Wall: 45673.9, 0.00846108/step, 5.03317 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47858500 1883.6692 10430.1259 6868.1019 84.9354 -68053.7334 -398.0792 0.0000 0.0000 21884.9547 -27300.0255 309.3151 -49184.9801 -27118.6017 310.6183 697.9855 708.3546 309166.4224 -8.3751 -7.6605 PRESSURE: 47859000 -109.136 -58.9248 -194.416 -58.9248 223.757 310.797 -194.416 310.797 -443.346 GPRESSURE: 47859000 -107.384 61.8213 -344.998 9.96843 207.85 116.886 -42.3418 357.83 -360.497 PRESSAVG: 47859000 -2.27274 66.0244 -11.2619 66.0244 6.1631 -19.6473 -11.2619 -19.6473 -1.92374 GPRESSAVG: 47859000 -1.71198 64.0582 -12.2524 65.6748 4.69584 -20.3013 -12.44 -19.5172 -1.5053 TIMING: 47859000 CPU: 45678.2, 0.00848446/step Wall: 45678.2, 0.00848447/step, 5.0459 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47859000 1955.3784 10504.2019 6862.9045 103.2721 -67936.8567 -652.6531 0.0000 0.0000 21932.6027 -27231.1503 309.9886 -49163.7530 -27057.8252 310.7226 -109.5751 -86.6771 311912.3223 0.6555 0.4929 LDB: ============= START OF LOAD BALANCING ============== 45681 LDB: ============== END OF LOAD BALANCING =============== 45681 LDB: =============== DONE WITH MIGRATION ================ 45681 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45681.3 LDB: Largest compute 145 load 0.045199 is 15.1% of average load 0.298793 LDB: Average compute 0.010217 is 3.4% of average load 0.298793 LDB: TIME 45681.3 LOAD: AVG 0.298793 MAX 0.326035 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45681.3 LOAD: AVG 0.298793 MAX 0.326035 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45681.3 LOAD: AVG 0.298793 MAX 0.314601 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45681.3 LDB: =============== DONE WITH MIGRATION ================ 45681.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47859500 -85.1946 187.19 354.36 187.19 -63.56 -84.1115 354.36 -84.1115 162.672 GPRESSURE: 47859500 -69.6838 209.893 371.778 215.344 41.0895 -60.1528 426.401 -56.174 61.7726 PRESSAVG: 47859500 -4.77139 34.4586 15.3604 34.4586 21.0268 1.56512 15.3604 1.56512 -16.4947 GPRESSAVG: 47859500 -2.66847 34.1975 14.8235 35.1088 21.609 1.53208 16.3909 2.41401 -14.6521 TIMING: 47859500 CPU: 45682.4, 0.00841794/step Wall: 45682.4, 0.00841794/step, 5.00517 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47859500 1875.1334 10469.4658 6874.1547 77.6652 -68034.1031 -428.2252 0.0000 0.0000 21945.7875 -27220.1218 310.1749 -49165.9093 -27054.2140 311.4155 4.6390 11.0594 310755.9708 -0.0797 1.4295 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 -543.884 181.584 66.3547 181.584 121.009 196.433 66.3547 196.433 678.656 GPRESSURE: 47860000 -518.632 153.832 90.5904 -32.6669 130.208 187.632 -161.198 94.5004 736.361 PRESSAVG: 47860000 -1.24421 0.345178 7.12762 0.345178 -46.8122 -11.1956 7.12762 -11.1956 -18.749 GPRESSAVG: 47860000 -2.93035 -2.29424 7.375 1.19813 -46.3159 -10.7069 6.29866 -10.3784 -18.9857 TIMING: 47860000 CPU: 45686.7, 0.00868351/step Wall: 45686.7, 0.00868351/step, 5.16186 hours remaining, 3875.628906 MB of memory 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 1842.2759 10228.7924 6849.0509 85.6460 -67842.2934 -603.1740 0.0000 0.0000 22121.7042 -27317.9980 312.6613 -49439.7022 -27136.2535 311.2080 85.2605 115.9790 310878.9008 -22.2685 -22.7440 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47860000 PRESSURE: 47860500 -464.432 -220.455 -67.1675 -220.455 54.7755 30.104 -67.1675 30.104 155.372 GPRESSURE: 47860500 -481.07 -190.011 -23.8016 -216.834 136.377 127.694 23.4767 -81.8571 165.126 PRESSAVG: 47860500 -27.0503 33.1125 -10.4455 33.1125 34.6931 -14.1331 -10.4455 -14.1331 -1.17621 GPRESSAVG: 47860500 -27.7363 34.4388 -10.3563 31.5074 33.6006 -15.3912 -10.5387 -15.9715 -1.17968 TIMING: 47860500 CPU: 45691, 0.00854704/step Wall: 45691, 0.00854704/step, 5.07955 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47860500 1901.2360 10393.6681 6809.7617 88.6613 -67450.9791 -622.3098 0.0000 0.0000 21871.6919 -27008.2699 309.1277 -48879.9618 -26836.4674 310.8695 -84.7614 -59.8556 312515.0015 2.1555 1.5615 LDB: ============= START OF LOAD BALANCING ============== 45694.7 LDB: ============== END OF LOAD BALANCING =============== 45694.7 LDB: =============== DONE WITH MIGRATION ================ 45694.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45695 LDB: Largest compute 2970 load 0.045175 is 15.1% of average load 0.299070 LDB: Average compute 0.010240 is 3.4% of average load 0.299070 LDB: TIME 45695 LOAD: AVG 0.29907 MAX 0.325508 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45695 LOAD: AVG 0.29907 MAX 0.325508 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45695 LOAD: AVG 0.29907 MAX 0.315448 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45695 LDB: =============== DONE WITH MIGRATION ================ 45695 Info: useSync: 1 useProxySync: 0 PRESSURE: 47861000 -261.623 -343.334 -279.445 -343.334 -154.144 -163.425 -279.445 -163.425 -217.777 GPRESSURE: 47861000 -170.638 -278.526 -324.594 -335.271 -118.068 -299.19 -115.351 -40.532 -309.369 PRESSAVG: 47861000 -8.96564 56.8715 -26.4805 56.8715 -21.2633 6.70967 -26.4805 6.70967 3.26789 GPRESSAVG: 47861000 -7.56886 55.2007 -26.1094 55.6187 -20.309 7.81978 -24.7072 5.75872 3.8913 TIMING: 47861000 CPU: 45695.2, 0.00845008/step Wall: 45695.2, 0.00845008/step, 5.02076 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47861000 1822.5174 10329.9583 6859.3881 87.6110 -67514.7037 -705.6038 0.0000 0.0000 22134.6482 -26986.1845 312.8442 -49120.8327 -26811.8848 312.0708 -211.1812 -199.3583 310920.0403 -8.9870 -7.9955 PRESSURE: 47861500 -1.34916 93.6625 -138.558 93.6625 -159.616 -2.72931 -138.558 -2.72931 -217.313 GPRESSURE: 47861500 -26.4489 -11.2514 -68.825 -3.83789 -119.73 -172.72 -183.608 -101.854 -218.961 PRESSAVG: 47861500 4.35709 91.4927 -14.2495 91.4927 64.091 62.6579 -14.2495 62.6579 11.4013 GPRESSAVG: 47861500 4.94249 91.8094 -13.7507 92.2907 64.7703 62.4276 -14.3525 60.6321 12.0051 TIMING: 47861500 CPU: 45699.4, 0.00835178/step Wall: 45699.4, 0.00835178/step, 4.96119 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47861500 1907.0511 10449.0908 6894.2055 81.3719 -67598.5143 -669.5305 0.0000 0.0000 22051.9888 -26884.3367 311.6759 -48936.3255 -26712.4640 311.3483 -126.0925 -121.7133 311400.2537 26.6165 27.2393 PRESSURE: 47862000 -521.477 -91.3704 -317.153 -91.3704 -296.612 -254.98 -317.153 -254.98 160.306 GPRESSURE: 47862000 -494.08 -5.44407 -128.764 -202.778 -277.734 -226.287 -204.719 -145.199 151.154 PRESSAVG: 47862000 -40.1987 33.1089 35.0146 33.1089 32.0595 -1.09487 35.0146 -1.09487 1.42338 GPRESSAVG: 47862000 -39.5022 32.2679 35.5167 30.6932 31.9182 0.757711 35.0608 -0.617361 2.79095 TIMING: 47862000 CPU: 45703.6, 0.00840896/step Wall: 45703.6, 0.00840896/step, 4.99399 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47862000 1915.0245 10346.6811 6894.8405 71.9717 -68060.9760 -417.7320 0.0000 0.0000 22220.1987 -27029.9916 314.0534 -49250.1902 -26850.0179 311.9676 -219.2613 -206.8868 310687.1402 -2.2386 -1.5977 LDB: ============= START OF LOAD BALANCING ============== 45708.1 LDB: ============== END OF LOAD BALANCING =============== 45708.1 LDB: =============== DONE WITH MIGRATION ================ 45708.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45708.4 LDB: Largest compute 2970 load 0.045280 is 15.1% of average load 0.299824 LDB: Average compute 0.010200 is 3.4% of average load 0.299824 LDB: TIME 45708.4 LOAD: AVG 0.299824 MAX 0.323345 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45708.4 LOAD: AVG 0.299824 MAX 0.323345 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45708.4 LOAD: AVG 0.299824 MAX 0.315946 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45708.4 LDB: =============== DONE WITH MIGRATION ================ 45708.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47862500 -77.9536 -394.046 123.809 -394.046 40.1762 -97.9722 123.809 -97.9722 -312.571 GPRESSURE: 47862500 -47.8711 -263.042 198.192 -275.726 189.971 -150.89 23.3377 -19.327 -438.521 PRESSAVG: 47862500 -71.4664 -25.2854 -41.6461 -25.2854 28.4032 -55.0305 -41.6461 -55.0305 -14.7473 GPRESSAVG: 47862500 -71.2935 -25.14 -42.6322 -26.336 28.0707 -54.7249 -40.7681 -53.6637 -14.9147 TIMING: 47862500 CPU: 45707.8, 0.00839139/step Wall: 45707.8, 0.00839139/step, 4.98239 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47862500 1850.2922 10304.3621 6945.0783 88.8169 -67610.4253 -658.1260 0.0000 0.0000 22019.7719 -27060.2299 311.2206 -49080.0018 -26881.8763 311.8056 -116.7829 -98.8071 312284.7548 -19.2701 -19.3792 PRESSURE: 47863000 352.228 -22.9514 -2.36093 -22.9514 62.0854 -70.4858 -2.36093 -70.4858 229.426 GPRESSURE: 47863000 266.277 127.644 -32.802 56.1006 144.89 27.4481 -134.736 -147.1 266.056 PRESSAVG: 47863000 -15.4771 44.7615 -15.8663 44.7615 38.6587 -29.6815 -15.8663 -29.6815 -3.36284 GPRESSAVG: 47863000 -16.6792 46.962 -16.8617 44.1757 39.6142 -28.4607 -16.3675 -31.4613 -2.03775 TIMING: 47863000 CPU: 45712, 0.0084004/step Wall: 45712, 0.0084004/step, 4.98657 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47863000 1928.4853 10433.6478 6856.2396 78.7645 -67819.5422 -485.0257 0.0000 0.0000 22021.7758 -26985.6548 311.2489 -49007.4306 -26804.5081 311.2176 214.5796 225.7411 311789.6823 6.6062 6.9657 PRESSURE: 47863500 -303.323 -28.1144 284.482 -28.1144 -417.124 297.956 284.482 297.956 -506.285 GPRESSURE: 47863500 -275.701 105.393 343.6 198.349 -502.612 150.318 254.772 196.488 -478.947 PRESSAVG: 47863500 29.9891 16.6486 33.9052 16.6486 -25.0905 3.5662 33.9052 3.5662 3.41985 GPRESSAVG: 47863500 31.3913 19.3362 34.0739 16.6731 -25.3745 4.56749 34.4504 1.9063 2.68949 TIMING: 47863500 CPU: 45716.2, 0.00844035/step Wall: 45716.2, 0.00844035/step, 5.00911 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47863500 1875.4337 10382.1651 6894.3404 88.1530 -67754.1560 -508.7081 0.0000 0.0000 21893.7213 -27129.0507 309.4390 -49022.7719 -26973.9349 310.7058 -408.9107 -419.0868 310958.9321 2.7728 2.9021 LDB: ============= START OF LOAD BALANCING ============== 45721.6 LDB: ============== END OF LOAD BALANCING =============== 45721.6 LDB: =============== DONE WITH MIGRATION ================ 45721.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45722 LDB: Largest compute 145 load 0.044497 is 14.9% of average load 0.299281 LDB: Average compute 0.010209 is 3.4% of average load 0.299281 LDB: TIME 45722 LOAD: AVG 0.299281 MAX 0.326816 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45722 LOAD: AVG 0.299281 MAX 0.326816 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45722 LOAD: AVG 0.299281 MAX 0.315336 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45722 LDB: =============== DONE WITH MIGRATION ================ 45722 Info: useSync: 1 useProxySync: 0 PRESSURE: 47864000 -270.924 407.512 246.274 407.512 -625.615 128.333 246.274 128.333 109.253 GPRESSURE: 47864000 -371.443 387.207 134.826 409.489 -339.858 145.18 164.647 24.213 -20.8268 PRESSAVG: 47864000 -6.25719 -12.6345 12.8122 -12.6345 22.4913 32.08 12.8122 32.08 17.8794 GPRESSAVG: 47864000 -8.78787 -13.44 12.1091 -14.0839 19.8182 30.5447 15.2271 33.6719 17.9258 TIMING: 47864000 CPU: 45720.5, 0.0085576/step Wall: 45720.5, 0.0085576/step, 5.07751 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47864000 1892.6605 10384.2637 6921.7467 78.2503 -67716.9484 -709.6522 0.0000 0.0000 21873.2061 -27276.4733 309.1491 -49149.6794 -27111.6491 310.7108 -262.4288 -244.0427 312930.8201 11.3712 9.6521 PRESSURE: 47864500 -195.286 61.5434 28.0921 61.5434 -223.518 -118.281 28.0921 -118.281 481.678 GPRESSURE: 47864500 -240.098 -60.6136 92.8253 29.6484 -106.563 -129.06 -28.9449 128.965 432.638 PRESSAVG: 47864500 -32.7524 28.1339 -5.52224 28.1339 86.7958 8.23363 -5.52224 8.23363 0.914445 GPRESSAVG: 47864500 -30.3076 28.1262 -5.85832 30.2317 85.5535 6.93888 -3.75866 9.99205 1.00681 TIMING: 47864500 CPU: 45724.7, 0.00837222/step Wall: 45724.7, 0.00837222/step, 4.96635 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47864500 1823.1001 10356.2934 6879.2519 89.6015 -67783.2206 -697.4481 0.0000 0.0000 22118.7129 -27213.7089 312.6190 -49332.4218 -27033.8207 310.3620 20.9582 28.6592 311668.0398 18.3193 18.7509 PRESSURE: 47865000 -486.065 7.67887 -259.313 7.67887 42.0783 202.081 -259.313 202.081 419.503 GPRESSURE: 47865000 -401.089 197.667 -311.839 -86.8796 -1.28544 202.83 -394.033 16.128 468.796 PRESSAVG: 47865000 -78.5159 1.17373 -54.0067 1.17373 66.355 4.1062 -54.0067 4.1062 2.07423 GPRESSAVG: 47865000 -77.159 4.21992 -54.2191 3.63933 66.4236 4.53708 -56.3946 3.41003 3.47617 TIMING: 47865000 CPU: 45728.9, 0.00840383/step Wall: 45728.9, 0.00840383/step, 4.98394 hours remaining, 3875.628906 MB of memory 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 1893.3197 10326.6581 6905.1508 78.6522 -67782.3718 -523.9723 0.0000 0.0000 22004.3176 -27098.2457 311.0022 -49102.5633 -26923.2018 311.1730 -8.1613 22.1406 310804.1132 -3.3622 -2.4197 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47865000 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: 47865500 -579.9 -44.7054 381.801 -44.7054 -1048.01 210.767 381.801 210.767 -930.349 GPRESSURE: 47865500 -671.989 75.4569 374.929 85.753 -955.71 279.407 491.388 247.654 -858.263 PRESSAVG: 47865500 -27.3044 55.1562 15.4832 55.1562 -32.7264 47.9018 15.4832 47.9018 -0.973359 GPRESSAVG: 47865500 -26.5317 53.1209 17.3179 54.3032 -29.7875 47.3824 16.4214 46.3299 -3.57888 TIMING: 47865500 CPU: 45733.1, 0.00845353/step Wall: 45733.1, 0.00845353/step, 5.01224 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47865500 1948.2180 10478.3163 6883.9526 77.1347 -67562.3260 -860.9928 0.0000 0.0000 21821.9439 -27213.7533 308.4245 -49035.6972 -27037.0548 310.4704 -852.7513 -828.6542 311444.1986 -20.3347 -19.9660 LDB: ============= START OF LOAD BALANCING ============== 45735.1 LDB: ============== END OF LOAD BALANCING =============== 45735.1 LDB: =============== DONE WITH MIGRATION ================ 45735.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45735.4 LDB: Largest compute 145 load 0.045424 is 15.1% of average load 0.301580 LDB: Average compute 0.010274 is 3.4% of average load 0.301580 LDB: TIME 45735.4 LOAD: AVG 0.30158 MAX 0.331706 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45735.4 LOAD: AVG 0.30158 MAX 0.331706 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45735.4 LOAD: AVG 0.30158 MAX 0.318147 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45735.4 LDB: =============== DONE WITH MIGRATION ================ 45735.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47866000 -107.851 -67.0065 -354.189 -67.0065 -339.718 -128.592 -354.189 -128.592 505.914 GPRESSURE: 47866000 -240.75 -69.1116 -177.825 -107.831 -108.92 -118.69 -263.159 -308.317 400.621 PRESSAVG: 47866000 -9.76448 46.7788 -46.8675 46.7788 -35.5282 -9.75004 -46.8675 -9.75004 9.99418 GPRESSAVG: 47866000 -9.79744 46.1651 -46.4208 46.335 -36.9527 -8.04736 -47.6357 -9.57416 9.60306 TIMING: 47866000 CPU: 45737.4, 0.00849654/step Wall: 45737.4, 0.00849654/step, 5.03656 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47866000 1862.4686 10338.7353 6900.7181 86.4243 -67702.5581 -761.1284 0.0000 0.0000 21894.9462 -27380.3940 309.4563 -49275.3402 -27215.7577 310.5150 19.4481 16.9833 310769.8284 -11.7662 -12.3823 PRESSURE: 47866500 54.9112 -57.9559 -99.5035 -57.9559 -292.443 28.3039 -99.5035 28.3039 431.283 GPRESSURE: 47866500 -32.6405 -223.265 -156.098 76.4594 -218.96 209.642 -54.9812 -136.964 434.269 PRESSAVG: 47866500 31.0263 50.555 14.5435 50.555 -23.8996 -38.9386 14.5435 -38.9386 8.03227 GPRESSAVG: 47866500 31.3847 51.2055 13.9629 52.5535 -22.5535 -41.279 16.702 -36.2688 8.93124 TIMING: 47866500 CPU: 45741.6, 0.00844305/step Wall: 45741.6, 0.00844305/step, 5.00368 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47866500 1903.4084 10216.9668 6888.2216 86.1238 -67857.3021 -561.2997 0.0000 0.0000 21826.7967 -27497.0845 308.4931 -49323.8812 -27326.6773 309.2092 64.5836 60.8894 311448.3239 5.0530 5.9208 PRESSURE: 47867000 -477.79 -132.252 -65.2155 -132.252 -367.366 288.461 -65.2155 288.461 -717.321 GPRESSURE: 47867000 -447.634 -455.692 -23.0255 -285.062 -413.702 334.566 -0.0292742 322.917 -636.267 PRESSAVG: 47867000 -35.6721 37.4119 -1.26185 37.4119 -2.03159 -24.3176 -1.26185 -24.3176 -3.20336 GPRESSAVG: 47867000 -36.0599 37.9353 -2.20726 35.1803 -2.22403 -23.1264 -1.3138 -22.301 -2.57869 TIMING: 47867000 CPU: 45745.8, 0.00838982/step Wall: 45745.8, 0.00838982/step, 4.97097 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47867000 1902.5284 10442.6345 6841.7340 91.7753 -67748.5434 -655.2458 0.0000 0.0000 21763.7702 -27361.3469 307.6023 -49125.1171 -27189.8173 308.7824 -520.8260 -499.2012 310941.3897 -13.6357 -13.6209 LDB: ============= START OF LOAD BALANCING ============== 45748.6 LDB: ============== END OF LOAD BALANCING =============== 45748.6 LDB: =============== DONE WITH MIGRATION ================ 45748.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45749 LDB: Largest compute 145 load 0.050172 is 16.7% of average load 0.300184 LDB: Average compute 0.010240 is 3.4% of average load 0.300184 LDB: TIME 45749 LOAD: AVG 0.300184 MAX 0.325396 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45749 LOAD: AVG 0.300184 MAX 0.325396 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45749 LOAD: AVG 0.300184 MAX 0.316206 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45749 LDB: =============== DONE WITH MIGRATION ================ 45749 Info: useSync: 1 useProxySync: 0 PRESSURE: 47867500 397.07 431.404 -178.538 431.404 23.8835 -86.045 -178.538 -86.045 285.345 GPRESSURE: 47867500 458.487 321.593 -111.31 225.517 -27.5328 -18.8674 -22.972 -51.2683 345.519 PRESSAVG: 47867500 59.4745 7.03358 44.3919 7.03358 -64.1308 3.49514 44.3919 3.49514 -1.82877 GPRESSAVG: 47867500 59.0831 6.61193 45.0903 5.39641 -64.0797 4.57495 43.8542 3.37446 -0.606456 TIMING: 47867500 CPU: 45750, 0.00845382/step Wall: 45750, 0.00845381/step, 5.00771 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47867500 1900.8764 10409.1479 6821.8985 79.4730 -68070.8307 -497.2799 0.0000 0.0000 21952.4300 -27404.2847 310.2688 -49356.7147 -27228.0665 310.4799 235.4330 258.8245 308969.9029 -2.1617 -1.8677 PRESSURE: 47868000 192.845 -352.277 -358.762 -352.277 -172.301 406.061 -358.762 406.061 1049.62 GPRESSURE: 47868000 283.578 -387.988 -235.602 -201.337 -151.649 175.025 -300.531 53.9413 1028.99 PRESSAVG: 47868000 51.0528 19.9122 44.4245 19.9122 -10.6024 -55.38 44.4245 -55.38 -3.40871 GPRESSAVG: 47868000 51.348 21.6693 46.1056 18.8986 -8.9709 -54.2047 44.9872 -57.1818 -4.03215 TIMING: 47868000 CPU: 45754.2, 0.00842083/step Wall: 45754.2, 0.00842083/step, 4.98701 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47868000 1861.0117 10456.7674 6832.3206 87.3010 -67879.9499 -615.0859 0.0000 0.0000 22012.1327 -27245.5024 311.1126 -49257.6351 -27072.6700 310.8852 356.7208 386.9722 309347.5889 12.3472 12.7817 PRESSURE: 47868500 -28.969 109.785 168.417 109.785 121.749 -64.2325 168.417 -64.2325 -48.3341 GPRESSURE: 47868500 157.126 326.633 211.305 -61.6705 91.2721 -248.506 151.921 -61.6122 -118.083 PRESSAVG: 47868500 -38.959 32.8922 32.3538 32.8922 3.13796 -41.2733 32.3538 -41.2733 -27.7494 GPRESSAVG: 47868500 -38.778 33.4282 30.7698 34.0908 1.15845 -43.1954 31.026 -40.3656 -28.5776 TIMING: 47868500 CPU: 45758.4, 0.00842197/step Wall: 45758.4, 0.00842197/step, 4.98651 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47868500 1896.2813 10554.5231 6894.1510 83.8775 -67699.5865 -704.8975 0.0000 0.0000 21999.4409 -26976.2102 310.9332 -48975.6511 -26810.1269 311.2283 14.8152 43.4384 311242.7631 -21.1902 -22.0657 LDB: ============= START OF LOAD BALANCING ============== 45762.1 LDB: ============== END OF LOAD BALANCING =============== 45762.1 LDB: =============== DONE WITH MIGRATION ================ 45762.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45762.4 LDB: Largest compute 145 load 0.044688 is 15.0% of average load 0.298763 LDB: Average compute 0.010239 is 3.4% of average load 0.298763 LDB: TIME 45762.4 LOAD: AVG 0.298763 MAX 0.332399 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45762.4 LOAD: AVG 0.298763 MAX 0.332399 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45762.4 LOAD: AVG 0.298763 MAX 0.315066 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45762.4 LDB: =============== DONE WITH MIGRATION ================ 45762.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47869000 205.513 -39.0228 137.305 -39.0228 -573.232 -106.925 137.305 -106.925 477.862 GPRESSURE: 47869000 199.85 58.2465 302.6 -93.6564 -446.907 -176.181 -110.909 -344.351 480.66 PRESSAVG: 47869000 46.2224 2.71504 -11.2556 2.71504 -40.6445 -56.481 -11.2556 -56.481 -11.9478 GPRESSAVG: 47869000 45.1742 1.37387 -10.3053 2.94184 -40.4639 -55.1697 -11.2126 -57.0931 -13.0947 TIMING: 47869000 CPU: 45762.6, 0.00840744/step Wall: 45762.6, 0.00840744/step, 4.97674 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47869000 1900.7688 10491.8646 6872.3707 81.1259 -67555.7538 -802.8623 0.0000 0.0000 21829.9521 -27182.5341 308.5377 -49012.4862 -27007.5792 311.6460 36.7143 77.8676 312215.0202 -2.1233 -2.7948 PRESSURE: 47869500 -276.601 -128.331 -127.614 -128.331 594.323 378.227 -127.614 378.227 -272.953 GPRESSURE: 47869500 -31.9412 -156.013 62.1191 -183.106 446.41 387.041 -302.673 171.188 -230.514 PRESSAVG: 47869500 58.8468 -22.726 -74.7553 -22.726 -11.1534 -2.62263 -74.7553 -2.62263 -7.38405 GPRESSAVG: 47869500 58.6354 -21.2299 -74.019 -21.2722 -12.0078 -3.78835 -72.9279 -1.40814 -5.46535 TIMING: 47869500 CPU: 45766.8, 0.00838778/step Wall: 45766.8, 0.00838778/step, 4.96393 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47869500 1843.9284 10504.1388 6852.6542 95.3961 -67706.9606 -691.4381 0.0000 0.0000 21969.7278 -27132.5535 310.5133 -49102.2813 -26949.5498 311.9723 14.9229 61.3182 310684.4716 13.4364 13.7208 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 60.5949 -50.4914 442.392 -50.4914 87.7322 -123.741 442.392 -123.741 175.883 GPRESSURE: 47870000 104.653 -192.518 429.08 -69.6694 136.339 -47.0763 435.903 -97.6839 65.6872 PRESSAVG: 47870000 -35.9937 -36.81 -21.2073 -36.81 46.8104 -66.546 -21.2073 -66.546 27.9208 GPRESSAVG: 47870000 -36.9247 -37.8882 -22.0063 -37.896 47.8209 -64.0944 -23.2596 -67.0695 29.4121 TIMING: 47870000 CPU: 45771.1, 0.00848858/step Wall: 45771.1, 0.00848858/step, 5.02241 hours remaining, 3875.628906 MB of memory 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 1814.3979 10512.6421 6792.6168 90.8234 -67690.7884 -693.6418 0.0000 0.0000 22012.1457 -27161.8044 311.1128 -49173.9500 -26982.8282 311.6755 108.0699 102.2263 310380.6350 12.9125 13.4361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47870000 LDB: ============= START OF LOAD BALANCING ============== 45775.6 LDB: ============== END OF LOAD BALANCING =============== 45775.6 LDB: =============== DONE WITH MIGRATION ================ 45775.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45775.9 LDB: Largest compute 145 load 0.047605 is 15.8% of average load 0.300411 LDB: Average compute 0.010235 is 3.4% of average load 0.300411 LDB: TIME 45775.9 LOAD: AVG 0.300411 MAX 0.32378 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45775.9 LOAD: AVG 0.300411 MAX 0.32378 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45775.9 LOAD: AVG 0.300411 MAX 0.316818 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45775.9 LDB: =============== DONE WITH MIGRATION ================ 45775.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47870500 -520.32 -77.2752 -275.192 -77.2752 -269.807 -128.472 -275.192 -128.472 803.152 GPRESSURE: 47870500 -411.186 86.8251 -187.841 -111.066 -101.839 -295.392 -323.168 3.34457 526.413 PRESSAVG: 47870500 9.55503 -4.49424 -52.281 -4.49424 -16.9238 -98.3269 -52.281 -98.3269 -26.9323 GPRESSAVG: 47870500 9.77939 -5.27487 -51.1581 -2.63043 -15.4031 -99.2447 -51.8945 -100.278 -28.0395 TIMING: 47870500 CPU: 45775.3, 0.00845396/step Wall: 45775.3, 0.00845396/step, 5.00075 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47870500 1864.5602 10435.3283 6874.1620 81.6837 -67691.8392 -653.6754 0.0000 0.0000 21879.7628 -27210.0176 309.2417 -49089.7804 -27043.7305 311.0080 4.3415 4.4628 311691.5615 -11.4337 -11.2211 PRESSURE: 47871000 -269.836 23.1788 202.885 23.1788 31.4148 127.087 202.885 127.087 16.0101 GPRESSURE: 47871000 -310.032 154.483 254.13 180.641 145.678 181.902 143.827 219.257 -16.3622 PRESSAVG: 47871000 -12.6434 1.15043 -75.9881 1.15043 7.51878 -51.2298 -75.9881 -51.2298 30.7288 GPRESSAVG: 47871000 -13.2456 0.53535 -76.68 3.08089 9.59591 -53.4069 -73.5174 -52.1774 30.5312 TIMING: 47871000 CPU: 45779.5, 0.00839721/step Wall: 45779.5, 0.00839721/step, 4.96601 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47871000 1828.8387 10307.8906 6835.1597 80.4257 -67764.1322 -719.4675 0.0000 0.0000 22148.6069 -27282.6781 313.0415 -49431.2850 -27107.4401 310.8989 -74.1371 -60.2387 309589.9268 8.5347 8.9605 PRESSURE: 47871500 -249.645 -20.4832 -159.3 -20.4832 -263.156 -433.696 -159.3 -433.696 -24.8131 GPRESSURE: 47871500 -206.23 -25.1326 -184.013 -30.9554 -207.862 -242.111 -161.679 -474.913 -99.6941 PRESSAVG: 47871500 -12.1318 -21.4176 -42.4006 -21.4176 -25.0636 7.25611 -42.4006 7.25611 -19.0368 GPRESSAVG: 47871500 -13.484 -20.3909 -44.1953 -22.0237 -26.5779 7.71167 -41.0872 7.52795 -18.4352 TIMING: 47871500 CPU: 45783.7, 0.00845847/step Wall: 45783.7, 0.00845847/step, 5.00107 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47871500 1912.6713 10406.0537 6840.3607 89.6895 -67686.8904 -617.6038 0.0000 0.0000 21913.7009 -27142.0181 309.7214 -49055.7190 -26975.2200 310.4341 -179.2046 -171.2620 312215.2082 -18.7441 -19.4991 LDB: ============= START OF LOAD BALANCING ============== 45789.1 LDB: ============== END OF LOAD BALANCING =============== 45789.1 LDB: =============== DONE WITH MIGRATION ================ 45789.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45789.4 LDB: Largest compute 89 load 0.045157 is 15.1% of average load 0.299097 LDB: Average compute 0.010217 is 3.4% of average load 0.299097 LDB: TIME 45789.4 LOAD: AVG 0.299097 MAX 0.320576 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45789.4 LOAD: AVG 0.299097 MAX 0.320576 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45789.4 LOAD: AVG 0.299097 MAX 0.315147 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45789.4 LDB: =============== DONE WITH MIGRATION ================ 45789.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47872000 -182.286 -193.023 125.095 -193.023 402.357 -549.179 125.095 -549.179 212.134 GPRESSURE: 47872000 -109.738 -298.045 165.48 22.9565 270.364 -540.942 85.1119 -339.277 313.707 PRESSAVG: 47872000 76.8775 11.4088 -79.1008 11.4088 -43.1916 -8.48395 -79.1008 -8.48395 6.60202 GPRESSAVG: 47872000 77.8476 10.7566 -80.2255 12.0524 -42.4387 -9.50672 -79.7883 -8.16756 7.06228 TIMING: 47872000 CPU: 45788, 0.00845186/step Wall: 45788, 0.00845186/step, 4.99599 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47872000 1887.4791 10272.5278 6869.5041 80.0973 -67740.7904 -638.7458 0.0000 0.0000 22116.9993 -27152.9286 312.5948 -49269.9279 -26983.2940 310.6342 144.0683 158.1111 312633.0108 13.4293 14.1570 PRESSURE: 47872500 266.78 143.888 -316.253 143.888 -126.37 -363.082 -316.253 -363.082 382.477 GPRESSURE: 47872500 157.931 58.5061 -414.972 155.468 -43.0652 -273.556 -124.366 -413.599 373.928 PRESSAVG: 47872500 -28.1357 32.552 5.41532 32.552 -19.9944 -26.4193 5.41532 -26.4193 -11.9799 GPRESSAVG: 47872500 -26.4814 31.7963 5.53158 31.6555 -18.3098 -26.7614 2.75354 -26.7209 -11.7625 TIMING: 47872500 CPU: 45792.2, 0.00837836/step Wall: 45792.2, 0.00837835/step, 4.95137 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47872500 1870.4620 10368.2011 6829.5669 92.5636 -67480.5145 -650.8871 0.0000 0.0000 21928.3846 -27042.2233 309.9289 -48970.6079 -26879.8680 311.8315 174.2956 162.9311 311727.4033 -20.0367 -18.8512 PRESSURE: 47873000 -96.2441 101.685 197.124 101.685 -16.8845 296.045 197.124 296.045 -339.305 GPRESSURE: 47873000 -151.108 140.148 205.131 167.342 112.463 215.11 365.512 331.391 -364.279 PRESSAVG: 47873000 -34.4492 -55.2966 -21.853 -55.2966 -36.1971 11.636 -21.853 11.636 -34.158 GPRESSAVG: 47873000 -36.5079 -55.3009 -23.2081 -56.2908 -36.2509 11.4002 -20.8647 13.2453 -35.6089 TIMING: 47873000 CPU: 45796.4, 0.00847134/step Wall: 45796.4, 0.00847134/step, 5.00515 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47873000 1917.1052 10363.5141 6825.9662 81.4314 -67356.6861 -735.8690 0.0000 0.0000 21867.2550 -27037.2833 309.0650 -48904.5383 -26863.1333 311.4695 -150.8111 -134.3079 312399.4570 -34.9348 -36.1226 PRESSURE: 47873500 -408.154 255.842 -125.879 255.842 -728.417 -55.437 -125.879 -55.437 279.434 GPRESSURE: 47873500 -610.473 92.4535 -119.429 319.892 -427.683 67.1121 -201.238 -98.0605 144.097 PRESSAVG: 47873500 25.0327 -46.5694 -6.30094 -46.5694 -69.6779 11.4903 -6.30094 11.4903 -20.7401 GPRESSAVG: 47873500 27.234 -46.5199 -6.06679 -47.0703 -69.4922 11.1936 -5.41719 9.62312 -20.7675 TIMING: 47873500 CPU: 45800.6, 0.00842376/step Wall: 45800.6, 0.00842376/step, 4.97587 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47873500 1890.8808 10354.6262 6853.8231 82.6188 -67567.9769 -668.5264 0.0000 0.0000 21737.7627 -27316.7918 307.2348 -49054.5545 -27151.3465 310.6417 -285.7122 -298.0197 311283.4547 -21.7951 -21.0086 LDB: ============= START OF LOAD BALANCING ============== 45802.6 LDB: ============== END OF LOAD BALANCING =============== 45802.6 LDB: =============== DONE WITH MIGRATION ================ 45802.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45802.9 LDB: Largest compute 145 load 0.047519 is 15.9% of average load 0.299278 LDB: Average compute 0.010222 is 3.4% of average load 0.299278 LDB: TIME 45802.9 LOAD: AVG 0.299278 MAX 0.328517 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45802.9 LOAD: AVG 0.299278 MAX 0.328517 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45802.9 LOAD: AVG 0.299278 MAX 0.315483 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45802.9 LDB: =============== DONE WITH MIGRATION ================ 45802.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47874000 -308.664 -280.243 -21.0176 -280.243 -177.317 123.991 -21.0176 123.991 -345.11 GPRESSURE: 47874000 -212.038 -102.98 -130.638 -319.747 -171.563 299.335 2.21506 94.4821 -372.423 PRESSAVG: 47874000 38.1207 -63.5113 -12.9832 -63.5113 -22.529 48.8222 -12.9832 48.8222 9.18555 GPRESSAVG: 47874000 37.3814 -60.1087 -12.9574 -65.9726 -23.7258 49.5435 -13.1096 50.5301 10.6187 TIMING: 47874000 CPU: 45804.8, 0.00845922/step Wall: 45804.8, 0.00845922/step, 4.99564 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47874000 1825.8384 10298.2542 6847.4402 90.5633 -67810.0817 -628.8636 0.0000 0.0000 22004.2366 -27372.6126 311.0010 -49376.8492 -27205.6589 309.9620 -277.0300 -252.0077 310325.7412 8.2591 8.0914 PRESSURE: 47874500 368.273 74.7784 542.846 74.7784 -23.8305 -29.5416 542.846 -29.5416 -21.1344 GPRESSURE: 47874500 448.915 105.407 307.648 1.05357 57.8824 11.7022 354.311 19.4778 -84.5311 PRESSAVG: 47874500 -13.2581 45.7308 -30.4226 45.7308 60.873 45.3736 -30.4226 45.3736 -15.1068 GPRESSAVG: 47874500 -13.2592 42.2848 -30.9799 46.1535 61.8038 44.9605 -30.6665 45.1712 -15.821 TIMING: 47874500 CPU: 45809, 0.00841989/step Wall: 45809, 0.00841989/step, 4.97124 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47874500 1847.8836 10273.3948 6872.4382 82.5286 -67690.1187 -625.2386 0.0000 0.0000 21932.4029 -27306.7092 309.9857 -49239.1121 -27135.6531 308.9930 107.7695 140.7553 311468.2827 10.8360 10.9079 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 -51.6019 137.088 -128.676 137.088 -29.7738 -352.175 -128.676 -352.175 -3.79587 GPRESSURE: 47875000 -1.73651 210.265 -52.5723 143.725 70.0931 -254.13 -227.218 -335.676 -53.2463 PRESSAVG: 47875000 -40.8088 -39.7802 -35.0407 -39.7802 -7.68899 -6.96091 -35.0407 -6.96091 -7.79614 GPRESSAVG: 47875000 -41.6139 -39.6714 -34.1877 -38.2979 -7.44186 -6.58679 -34.579 -6.96964 -7.40867 TIMING: 47875000 CPU: 45813.3, 0.00847417/step Wall: 45813.3, 0.00847417/step, 5.00211 hours remaining, 3875.628906 MB of memory 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 1862.0973 10375.1924 6830.1347 87.9557 -67859.0157 -608.9413 0.0000 0.0000 21969.1900 -27343.3869 310.5057 -49312.5768 -27167.9570 309.9085 -28.3905 5.0368 311075.8667 -18.7646 -18.8215 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47875000 LDB: ============= START OF LOAD BALANCING ============== 45816.1 LDB: ============== END OF LOAD BALANCING =============== 45816.1 LDB: =============== DONE WITH MIGRATION ================ 45816.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45816.4 LDB: Largest compute 130 load 0.044898 is 15.0% of average load 0.299021 LDB: Average compute 0.010248 is 3.4% of average load 0.299021 LDB: TIME 45816.5 LOAD: AVG 0.299021 MAX 0.326266 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45816.5 LOAD: AVG 0.299021 MAX 0.326266 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45816.5 LOAD: AVG 0.299021 MAX 0.315439 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45816.5 LDB: =============== DONE WITH MIGRATION ================ 45816.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47875500 395.173 -250.927 -38.0166 -250.927 -648.897 -470.409 -38.0166 -470.409 77.7716 GPRESSURE: 47875500 253.367 -222.809 -43.7592 -132.782 -362.951 -329.766 24.526 -469.177 9.8531 PRESSAVG: 47875500 -51.7501 0.391381 -3.02632 0.391381 20.3171 -36.0135 -3.02632 -36.0135 -0.244757 GPRESSAVG: 47875500 -50.6693 -0.412329 -2.19348 -1.44598 19.4637 -36.4401 -4.59437 -37.8551 -2.24909 TIMING: 47875500 CPU: 45817.5, 0.0084785/step Wall: 45817.5, 0.0084785/step, 5.00349 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47875500 1788.8571 10373.7958 6801.7304 86.1522 -67938.4012 -618.7492 0.0000 0.0000 22051.6147 -27455.0002 311.6706 -49506.6148 -27286.0019 309.4432 -58.6509 -33.2438 310557.0407 -10.5593 -11.1516 PRESSURE: 47876000 282.656 -54.5518 455.688 -54.5518 -365.341 446.846 455.688 446.846 667.259 GPRESSURE: 47876000 228.092 -42.4562 427.412 -104.036 -257.009 515.755 325.297 346.267 673.955 PRESSAVG: 47876000 4.68011 22.2062 -20.6827 22.2062 -3.10491 -3.51942 -20.6827 -3.51942 15.3304 GPRESSAVG: 47876000 5.53319 22.016 -18.8826 22.0079 -2.86524 -5.02672 -21.9065 -5.14444 17.4714 TIMING: 47876000 CPU: 45821.7, 0.0084489/step Wall: 45821.7, 0.00844889/step, 4.98485 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47876000 1835.2208 10398.7143 6903.4749 79.9832 -67939.7238 -489.9508 0.0000 0.0000 22080.2063 -27132.0751 312.0747 -49212.2814 -26956.2522 309.8451 194.8581 215.0128 310797.0344 5.6352 6.7131 PRESSURE: 47876500 -1048.98 172.63 90.5144 172.63 -500.151 164.299 90.5144 164.299 -178.641 GPRESSURE: 47876500 -1014.77 -22.2013 -41.5795 19.603 -500.628 53.4246 75.6136 -39.3972 -148.782 PRESSAVG: 47876500 12.7995 7.73341 -14.2391 7.73341 -22.8474 63.1819 -14.2391 63.1819 9.42594 GPRESSAVG: 47876500 11.5587 8.77249 -14.2015 8.09817 -24.848 61.8836 -13.897 63.7396 10.2323 TIMING: 47876500 CPU: 45826, 0.00848056/step Wall: 45826, 0.00848056/step, 5.00235 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47876500 1898.1783 10272.4460 6837.3234 77.6236 -67586.4367 -797.0153 0.0000 0.0000 22072.8027 -27225.0781 311.9701 -49297.8808 -27050.0789 311.0088 -575.9227 -554.7281 310792.7491 -0.2073 -1.0190 LDB: ============= START OF LOAD BALANCING ============== 45829.7 LDB: ============== END OF LOAD BALANCING =============== 45829.7 LDB: =============== DONE WITH MIGRATION ================ 45829.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45830 LDB: Largest compute 2939 load 0.043172 is 14.4% of average load 0.300313 LDB: Average compute 0.010242 is 3.4% of average load 0.300313 LDB: TIME 45830 LOAD: AVG 0.300313 MAX 0.323783 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45830 LOAD: AVG 0.300313 MAX 0.323783 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45830 LOAD: AVG 0.300313 MAX 0.316749 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45830 LDB: =============== DONE WITH MIGRATION ================ 45830 Info: useSync: 1 useProxySync: 0 PRESSURE: 47877000 -485.43 199.002 -20.0252 199.002 -601.998 -482.517 -20.0252 -482.517 -178.399 GPRESSURE: 47877000 -555.31 90.7541 -148.788 39.7125 -606.166 -490.02 103.066 -481.201 -81.546 PRESSAVG: 47877000 -29.688 35.6821 2.09416 35.6821 -17.646 15.016 2.09416 15.016 -42.6613 GPRESSAVG: 47877000 -30.3937 33.5802 1.32436 36.0122 -16.5394 15.7917 2.29623 15.9399 -42.9161 TIMING: 47877000 CPU: 45830.2, 0.00851887/step Wall: 45830.2, 0.00851887/step, 5.02377 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47877000 1838.2288 10311.9423 6917.2660 81.5778 -67629.7791 -610.7460 0.0000 0.0000 21841.9662 -27249.5440 308.7075 -49091.5102 -27070.8447 310.5412 -421.9422 -414.3405 311704.8800 -29.9984 -29.9497 PRESSURE: 47877500 -773.721 263.47 -79.0903 263.47 -791.111 -440.831 -79.0903 -440.831 -636.478 GPRESSURE: 47877500 -824.999 358.359 -222.078 330.995 -704.694 -455.297 -112.4 -197.84 -606.637 PRESSAVG: 47877500 -45.1749 23.2967 31.8885 23.2967 -8.57495 -37.8028 31.8885 -37.8028 -34.3921 GPRESSAVG: 47877500 -43.3251 24.2849 30.3695 23.0577 -8.70689 -37.4784 30.7648 -39.2002 -34.4795 TIMING: 47877500 CPU: 45834.4, 0.008382/step Wall: 45834.4, 0.008382/step, 4.94189 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47877500 1924.2366 10176.0092 6852.5618 80.2491 -67622.4234 -832.2186 0.0000 0.0000 21959.8145 -27461.7708 310.3732 -49421.5853 -27272.8965 309.6379 -733.7699 -712.1098 312556.4806 -29.3806 -28.8372 PRESSURE: 47878000 -181.35 671.659 -14.7323 671.659 95.1122 517.24 -14.7323 517.24 112.406 GPRESSURE: 47878000 40.7266 569.485 89.5981 569.245 35.5316 379.942 -100.389 445.201 84.8144 PRESSAVG: 47878000 59.4862 54.6067 2.82743 54.6067 -41.7231 6.28446 2.82743 6.28446 -19.7259 GPRESSAVG: 47878000 60.405 54.1857 3.16076 53.5053 -43.6761 7.35391 3.12399 6.23468 -18.7341 TIMING: 47878000 CPU: 45838.6, 0.0083918/step Wall: 45838.6, 0.0083918/step, 4.9465 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47878000 1888.7893 10266.2205 6792.7774 83.3502 -67735.4213 -654.3257 0.0000 0.0000 22020.0865 -27338.5231 311.2250 -49358.6095 -27172.8455 309.8507 8.7228 53.6909 310223.3541 -0.6543 -0.6684 LDB: ============= START OF LOAD BALANCING ============== 45843.1 LDB: ============== END OF LOAD BALANCING =============== 45843.1 LDB: =============== DONE WITH MIGRATION ================ 45843.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45843.5 LDB: Largest compute 145 load 0.048183 is 16.1% of average load 0.299645 LDB: Average compute 0.010217 is 3.4% of average load 0.299645 LDB: TIME 45843.5 LOAD: AVG 0.299645 MAX 0.327983 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45843.5 LOAD: AVG 0.299645 MAX 0.327983 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45843.5 LOAD: AVG 0.299645 MAX 0.316109 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45843.5 LDB: =============== DONE WITH MIGRATION ================ 45843.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47878500 -496.62 187.942 43.3404 187.942 212.025 -450.8 43.3404 -450.8 394.531 GPRESSURE: 47878500 -326.974 98.4594 215.243 191.23 78.8081 -504.217 -127.335 -629.597 357.152 PRESSAVG: 47878500 38.6774 53.9504 12.2905 53.9504 -93.4111 13.1893 12.2905 13.1893 -12.5156 GPRESSAVG: 47878500 36.6148 52.0593 11.98 54.9389 -92.9146 11.6234 12.1559 12.962 -12.9046 TIMING: 47878500 CPU: 45842.9, 0.00847115/step Wall: 45842.9, 0.00847115/step, 4.9921 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47878500 1837.3804 10348.9173 6804.4573 83.9961 -67982.3184 -494.1606 0.0000 0.0000 22074.1677 -27327.5601 311.9894 -49401.7278 -27156.7205 310.0863 36.6454 36.3286 312436.2965 -22.4164 -23.0681 PRESSURE: 47879000 -147.746 -196.155 -359.068 -196.155 -152.139 198.461 -359.068 198.461 -175.01 GPRESSURE: 47879000 -247.682 -53.9288 -367.329 -17.4124 98.6581 5.80569 -334.611 -51.7471 -239.408 PRESSAVG: 47879000 17.7296 42.821 -42.8384 42.821 -38.0751 2.82353 -42.8384 2.82353 -23.5714 GPRESSAVG: 47879000 17.7315 43.9501 -43.3982 40.5807 -36.9775 2.95293 -42.9037 3.12401 -23.9719 TIMING: 47879000 CPU: 45847.1, 0.00837328/step Wall: 45847.1, 0.00837328/step, 4.93326 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47879000 1852.6721 10407.6279 6901.1236 80.2996 -67951.2138 -534.6105 0.0000 0.0000 22101.2901 -27142.8108 312.3727 -49244.1010 -26965.9907 311.1897 -158.2982 -129.4775 311223.3791 -14.6390 -14.4060 PRESSURE: 47879500 209.446 239.436 -313.411 239.436 -102.661 536.949 -313.411 536.949 -75.4969 GPRESSURE: 47879500 261.673 152.447 -311.543 -275.085 -142.46 742.153 -344.755 539.567 -85.7667 PRESSAVG: 47879500 121.951 20.8838 49.9786 20.8838 -93.777 -40.7783 49.9786 -40.7783 0.0410396 GPRESSAVG: 47879500 122.214 19.1052 49.5301 20.9852 -93.3544 -41.6129 51.2525 -39.3932 0.0876452 TIMING: 47879500 CPU: 45851.2, 0.0083725/step Wall: 45851.2, 0.0083725/step, 4.93164 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47879500 1867.4718 10326.1110 6832.3619 87.4542 -67793.7820 -633.1327 0.0000 0.0000 22009.3933 -27304.1224 311.0739 -49313.5157 -27121.4815 310.9133 10.4294 11.1488 311193.2959 9.4050 9.6492 LDB: ============= START OF LOAD BALANCING ============== 45856.6 LDB: ============== END OF LOAD BALANCING =============== 45856.6 LDB: =============== DONE WITH MIGRATION ================ 45856.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45856.9 LDB: Largest compute 145 load 0.046407 is 15.5% of average load 0.299963 LDB: Average compute 0.010225 is 3.4% of average load 0.299963 LDB: TIME 45856.9 LOAD: AVG 0.299963 MAX 0.327891 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45856.9 LOAD: AVG 0.299963 MAX 0.327891 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45856.9 LOAD: AVG 0.299963 MAX 0.315954 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45856.9 LDB: =============== DONE WITH MIGRATION ================ 45856.9 Info: useSync: 1 useProxySync: 0 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 113.222 174.379 154.547 174.379 193.689 375.782 154.547 375.782 329.876 GPRESSURE: 47880000 102.218 88.9972 -36.4304 343.161 313.127 349.861 306.568 372.531 330.894 PRESSAVG: 47880000 -5.63099 61.4094 41.105 61.4094 -24.9426 91.8146 41.105 91.8146 10.4557 GPRESSAVG: 47880000 -5.28508 61.8361 41.6429 61.6684 -26.1174 92.7496 39.5812 92.6787 11.695 TIMING: 47880000 CPU: 45855.5, 0.00846496/step Wall: 45855.5, 0.00846496/step, 4.98492 hours remaining, 3875.628906 MB of memory 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 1866.3118 10378.3001 6858.2349 85.0247 -67833.9617 -528.7832 0.0000 0.0000 21963.1099 -27211.7635 310.4197 -49174.8734 -27030.4434 310.8882 212.2625 248.7463 311359.6650 -6.7060 -6.5691 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47880000 PRESSURE: 47880500 -195.776 347.41 -78.2568 347.41 -355.579 -4.51718 -78.2568 -4.51718 -236.012 GPRESSURE: 47880500 -198.61 279.993 6.92617 360.478 -191.779 -35.9549 -24.6049 65.0667 -328.143 PRESSAVG: 47880500 -28.6861 81.5646 26.0818 81.5646 30.0245 -1.35533 26.0818 -1.35533 -16.0467 GPRESSAVG: 47880500 -29.8517 82.3557 26.0777 82.5729 30.7265 -0.0628336 23.8041 -1.0257 -17.0584 TIMING: 47880500 CPU: 45859.7, 0.00842467/step Wall: 45859.7, 0.00842467/step, 4.96002 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47880500 1849.1072 10361.9852 6869.3298 82.9174 -67642.5795 -728.6663 0.0000 0.0000 22065.9640 -27141.9422 311.8734 -49207.9062 -26968.0555 311.2647 -262.4556 -239.5104 312207.4552 -4.9028 -5.3946 PRESSURE: 47881000 -113.013 249.03 -305.442 249.03 192.121 95.5899 -305.442 95.5899 335.816 GPRESSURE: 47881000 20.6858 208.499 -281.69 285.068 314.06 -15.4282 -159.046 5.98253 240.425 PRESSAVG: 47881000 4.61429 54.6324 -5.19682 54.6324 26.909 -1.57008 -5.19682 -1.57008 26.068 GPRESSAVG: 47881000 4.93137 57.9889 -4.80106 53.7985 28.35 -2.09228 -3.32862 -0.723624 24.7351 TIMING: 47881000 CPU: 45863.9, 0.00844294/step Wall: 45863.9, 0.00844294/step, 4.96961 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47881000 1883.1452 10385.4209 6804.0337 90.7793 -67850.0205 -449.2624 0.0000 0.0000 22114.5418 -27021.3620 312.5600 -49135.9038 -26844.2701 310.9660 138.3080 191.7236 311848.4595 19.1971 19.3388 PRESSURE: 47881500 358.244 -177.908 150.209 -177.908 405.765 286.741 150.209 286.741 247.371 GPRESSURE: 47881500 414.389 90.5106 221.487 -171.767 490.59 361.951 124.349 184.053 146.932 PRESSAVG: 47881500 -75.9602 102.854 35.5994 102.854 9.39726 -59.5093 35.5994 -59.5093 6.34196 GPRESSAVG: 47881500 -77.9426 102.234 35.8262 102.36 8.56957 -60.3284 36.7629 -59.1901 5.5035 TIMING: 47881500 CPU: 45868.1, 0.00847998/step Wall: 45868.1, 0.00847998/step, 4.99023 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47881500 1863.4893 10405.9025 6789.6990 87.5323 -67679.5245 -465.3155 0.0000 0.0000 21880.4365 -27117.7804 309.2513 -48998.2169 -26953.5071 311.3056 337.1269 350.6369 312463.8598 -20.0736 -21.2898 LDB: ============= START OF LOAD BALANCING ============== 45870.1 LDB: ============== END OF LOAD BALANCING =============== 45870.1 LDB: =============== DONE WITH MIGRATION ================ 45870.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45870.5 LDB: Largest compute 130 load 0.043126 is 14.4% of average load 0.298460 LDB: Average compute 0.010198 is 3.4% of average load 0.298460 LDB: TIME 45870.5 LOAD: AVG 0.29846 MAX 0.324041 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45870.5 LOAD: AVG 0.29846 MAX 0.324041 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45870.5 LOAD: AVG 0.29846 MAX 0.314834 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45870.5 LDB: =============== DONE WITH MIGRATION ================ 45870.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47882000 426.232 -106.58 -33.8042 -106.58 976.472 -37.823 -33.8042 -37.823 -196.922 GPRESSURE: 47882000 428.103 -293.404 -111.506 12.9408 881.238 93.9477 -119.273 -156.314 -47.6299 PRESSAVG: 47882000 2.73028 23.7352 69.2622 23.7352 11.0889 -38.6126 69.2622 -38.6126 25.389 GPRESSAVG: 47882000 0.938517 22.0464 69.7334 22.6923 10.804 -40.4539 70.4682 -36.5773 27.6977 TIMING: 47882000 CPU: 45872.4, 0.00843783/step Wall: 45872.4, 0.00843783/step, 4.96425 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47882000 1895.0372 10478.0043 6853.0439 87.1361 -67731.9538 -520.0548 0.0000 0.0000 21826.9967 -27111.7904 308.4960 -48938.7871 -26939.5363 310.5139 401.9273 420.5705 310795.4560 13.0694 13.1467 PRESSURE: 47882500 518.592 41.5316 133.077 41.5316 324.439 -155.472 133.077 -155.472 -251.958 GPRESSURE: 47882500 559.594 -172.556 239.194 197.849 281.513 -323.162 331.746 -180.075 -134.607 PRESSAVG: 47882500 21.8845 25.987 18.2209 25.987 1.34591 -2.99724 18.2209 -2.99724 -1.7378 GPRESSAVG: 47882500 21.8792 28.0567 18.27 27.7119 1.2089 -3.27531 17.5057 -3.17275 -2.65713 TIMING: 47882500 CPU: 45876.6, 0.00841084/step Wall: 45876.6, 0.00841084/step, 4.94721 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47882500 1838.1665 10305.3654 6869.8871 78.4920 -67677.9643 -762.7900 0.0000 0.0000 22128.1455 -27220.6979 312.7523 -49348.8434 -27044.1761 310.6173 197.0243 235.4998 309676.7099 7.1642 6.8103 PRESSURE: 47883000 172.244 553.12 67.5574 553.12 57.275 -234.578 67.5574 -234.578 -179.566 GPRESSURE: 47883000 98.6212 521.597 310.551 421.377 47.3813 -170.792 -1.5739 -214.239 -47.091 PRESSAVG: 47883000 13.8308 27.8645 22.6284 27.8645 20.0129 18.1615 22.6284 18.1615 -0.23666 GPRESSAVG: 47883000 13.2245 28.9073 23.6541 27.4771 20.6174 17.2621 21.1428 18.8777 -0.179963 TIMING: 47883000 CPU: 45880.8, 0.00842072/step Wall: 45880.8, 0.00842072/step, 4.95185 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47883000 1900.2681 10208.5855 6871.1760 84.1530 -67469.1934 -775.5080 0.0000 0.0000 21802.4957 -27378.0231 308.1497 -49180.5188 -27209.1709 310.3494 16.6511 32.9705 311521.0117 11.2023 11.2207 LDB: ============= START OF LOAD BALANCING ============== 45883.6 LDB: ============== END OF LOAD BALANCING =============== 45883.6 LDB: =============== DONE WITH MIGRATION ================ 45883.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45883.9 LDB: Largest compute 145 load 0.044093 is 14.7% of average load 0.299908 LDB: Average compute 0.010229 is 3.4% of average load 0.299908 LDB: TIME 45883.9 LOAD: AVG 0.299908 MAX 0.324233 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45883.9 LOAD: AVG 0.299908 MAX 0.324233 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45883.9 LOAD: AVG 0.299908 MAX 0.316261 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45883.9 LDB: =============== DONE WITH MIGRATION ================ 45884 Info: useSync: 1 useProxySync: 0 PRESSURE: 47883500 -45.6263 -84.4708 -273.931 -84.4708 465.001 107.43 -273.931 107.43 561.049 GPRESSURE: 47883500 -63.5117 -46.2716 -252.574 -146.982 610.861 382.596 -364.691 -1.13145 519.48 PRESSAVG: 47883500 26.7798 -4.84083 12.5869 -4.84083 -26.5704 12.7229 12.5869 12.7229 -0.450645 GPRESSAVG: 47883500 27.0669 -2.81385 12.3605 -6.39962 -29.912 13.4933 15.1343 12.3526 -0.902321 TIMING: 47883500 CPU: 45885, 0.00845856/step Wall: 45885, 0.00845856/step, 4.97293 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47883500 1833.8491 10417.6099 6907.4165 83.2986 -67675.7651 -636.6833 0.0000 0.0000 21849.7254 -27220.5489 308.8172 -49070.2743 -27056.4458 309.6993 326.8079 355.6099 311246.4935 -0.0804 -1.2491 PRESSURE: 47884000 -854.446 -208.843 -36.5989 -208.843 -205.236 -205.005 -36.5989 -205.005 209.028 GPRESSURE: 47884000 -895.939 -169.011 -43.0145 -150.859 -182.398 -228.412 -86.5135 -79.0297 174.727 PRESSAVG: 47884000 26.2019 32.5981 37.7507 32.5981 -10.829 -28.8377 37.7507 -28.8377 23.2545 GPRESSAVG: 47884000 25.0527 29.9323 37.9587 35.3473 -10.9919 -29.3699 38.1277 -28.8245 23.3285 TIMING: 47884000 CPU: 45889.2, 0.00840412/step Wall: 45889.2, 0.00840412/step, 4.93975 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47884000 1857.2345 10356.5296 6880.6489 76.5088 -67472.6001 -820.4080 0.0000 0.0000 21920.5069 -27201.5795 309.8176 -49122.0863 -27026.1010 310.3474 -283.5515 -301.2031 312519.7712 12.8758 12.4631 PRESSURE: 47884500 238.224 132.363 -104.077 132.363 113.396 -27.8847 -104.077 -27.8847 255.936 GPRESSURE: 47884500 109.594 155.403 -82.0071 203.842 324.99 90.3623 -132.125 -191.62 289.231 PRESSAVG: 47884500 42.5301 47.4464 6.15846 47.4464 28.4127 -1.54437 6.15846 -1.54437 -15.8251 GPRESSAVG: 47884500 43.6026 47.2684 7.81837 46.0631 26.5742 -3.73356 7.70392 -0.283489 -16.5429 TIMING: 47884500 CPU: 45893.4, 0.00836888/step Wall: 45893.4, 0.00836888/step, 4.91788 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47884500 1852.9908 10273.1905 6918.7255 74.6765 -67858.3618 -454.1961 0.0000 0.0000 21957.7059 -27235.2688 310.3434 -49192.9747 -27068.1867 309.9765 202.5188 241.2720 311576.8517 18.3726 17.8780 LDB: ============= START OF LOAD BALANCING ============== 45897 LDB: ============== END OF LOAD BALANCING =============== 45897 LDB: =============== DONE WITH MIGRATION ================ 45897 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45897.4 LDB: Largest compute 145 load 0.045289 is 15.1% of average load 0.299035 LDB: Average compute 0.010199 is 3.4% of average load 0.299035 LDB: TIME 45897.4 LOAD: AVG 0.299035 MAX 0.32144 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45897.4 LOAD: AVG 0.299035 MAX 0.32144 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45897.4 LOAD: AVG 0.299035 MAX 0.314905 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45897.4 LDB: =============== DONE WITH MIGRATION ================ 45897.4 Info: useSync: 1 useProxySync: 0 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 870.092 159.384 -149.367 159.384 -142.487 636.951 -149.367 636.951 -231.346 GPRESSURE: 47885000 770.304 129.17 -153.533 -3.06171 88.169 562.154 -158.828 729.711 -296.424 PRESSAVG: 47885000 -2.98033 -9.61469 -9.03508 -9.61469 6.14676 19.619 -9.03508 19.619 -28.1172 GPRESSAVG: 47885000 -3.88218 -11.5049 -12.1398 -12.4397 7.41775 18.3391 -8.95681 19.5104 -30.4099 TIMING: 47885000 CPU: 45897.6, 0.00839994/step Wall: 45897.6, 0.00839994/step, 4.93497 hours remaining, 3875.628906 MB of memory 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 1808.8629 10424.8993 6815.8533 86.4258 -67764.7883 -545.5621 0.0000 0.0000 22097.4291 -27076.8799 312.3182 -49174.3091 -26909.9080 310.9854 165.4198 187.3498 312419.9736 -8.3169 -8.9581 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47885000 PRESSURE: 47885500 -329.928 -55.0746 29.9761 -55.0746 -583.647 -59.1203 29.9761 -59.1203 471.947 GPRESSURE: 47885500 -246.721 154.468 -165.914 -137.924 -476.478 -52.0091 135.989 -20.7291 314.836 PRESSAVG: 47885500 -17.0465 -31.4762 -8.11457 -31.4762 -35.5648 -16.2147 -8.11457 -16.2147 8.31684 GPRESSAVG: 47885500 -15.8974 -30.9418 -8.50344 -30.0458 -35.4362 -15.7778 -8.55702 -17.7753 8.56064 TIMING: 47885500 CPU: 45901.8, 0.00841991/step Wall: 45901.8, 0.00841991/step, 4.94553 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47885500 1842.3480 10276.9564 6882.1667 76.1281 -67389.2662 -600.4138 0.0000 0.0000 21868.7542 -27043.3267 309.0861 -48912.0809 -26862.7623 309.8665 -147.2091 -136.1210 313652.5026 -14.7648 -14.2577 PRESSURE: 47886000 130.266 408.184 -25.203 408.184 -269.75 -365.993 -25.203 -365.993 -172.678 GPRESSURE: 47886000 168.902 376.745 -78.2327 16.3749 -269.066 -324.909 -4.6803 -378.996 -151.451 PRESSAVG: 47886000 -20.5318 58.4971 -11.3671 58.4971 -47.2001 37.7423 -11.3671 37.7423 7.77542 GPRESSAVG: 47886000 -21.7225 59.4243 -11.5494 57.8311 -47.8401 38.2551 -12.4162 38.0654 7.54929 TIMING: 47886000 CPU: 45906, 0.00842376/step Wall: 45906, 0.00842376/step, 4.94662 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47886000 1855.8878 10234.1599 6887.4469 83.4772 -67902.2399 -579.9662 0.0000 0.0000 22153.3143 -27267.9200 313.1080 -49421.2342 -27094.2865 310.3679 -104.0541 -83.8715 310346.6189 -19.9855 -20.6711 LDB: ============= START OF LOAD BALANCING ============== 45910.5 LDB: ============== END OF LOAD BALANCING =============== 45910.5 LDB: =============== DONE WITH MIGRATION ================ 45910.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45910.8 LDB: Largest compute 145 load 0.043466 is 14.6% of average load 0.298719 LDB: Average compute 0.010201 is 3.4% of average load 0.298719 LDB: TIME 45910.9 LOAD: AVG 0.298719 MAX 0.325123 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45910.9 LOAD: AVG 0.298719 MAX 0.325123 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45910.9 LOAD: AVG 0.298719 MAX 0.315104 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45910.9 LDB: =============== DONE WITH MIGRATION ================ 45910.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47886500 696.272 -170.749 83.097 -170.749 884.841 -355.104 83.097 -355.104 566.75 GPRESSURE: 47886500 740.315 -138.926 193.654 142.659 895.868 -193.221 79.2401 -239.742 560.711 PRESSAVG: 47886500 46.1361 -1.10848 -14.2717 -1.10848 -47.3229 -22.8993 -14.2717 -22.8993 8.40218 GPRESSAVG: 47886500 45.4595 -0.115758 -13.5515 -0.366121 -48.066 -24.3072 -15.4258 -20.002 8.04815 TIMING: 47886500 CPU: 45910.2, 0.00842487/step Wall: 45910.2, 0.00842487/step, 4.9461 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47886500 1789.2187 10332.9251 6834.2636 85.0796 -68089.9592 -353.9834 0.0000 0.0000 21743.5697 -27658.8859 307.3168 -49402.4556 -27487.1905 308.5970 715.9542 732.2980 310641.1881 2.4051 1.8139 PRESSURE: 47887000 96.0205 -183.76 56.8395 -183.76 -341.594 -86.934 56.8395 -86.934 5.79755 GPRESSURE: 47887000 128.348 -59.712 56.5386 -322.547 -351.092 -26.1868 176.519 28.0086 104.488 PRESSAVG: 47887000 110.298 -2.45914 68.1514 -2.45914 -55.1964 -1.34178 68.1514 -1.34178 -0.379221 GPRESSAVG: 47887000 111.236 -3.03399 67.8264 -4.71616 -54.7198 -1.53429 70.6597 -0.120335 -0.651513 TIMING: 47887000 CPU: 45914.4, 0.00836892/step Wall: 45914.4, 0.00836892/step, 4.91209 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47887000 1866.9396 10309.3282 6854.0609 85.0073 -67959.0176 -529.7334 0.0000 0.0000 22065.0348 -27308.3802 311.8603 -49373.4151 -27144.6078 309.0482 -79.9254 -39.4185 311307.9620 18.2407 18.6215 PRESSURE: 47887500 43.6935 -195.655 87.75 -195.655 457.436 -145.983 87.75 -145.983 -6.76608 GPRESSURE: 47887500 150.296 -76.7879 77.0462 -176.78 446.923 -241.73 101.193 -9.1443 -40.1261 PRESSAVG: 47887500 96.2555 -10.4969 25.7176 -10.4969 -142.224 -8.28726 25.7176 -8.28726 -34.3502 GPRESSAVG: 47887500 96.9096 -11.3201 24.782 -8.65723 -143.316 -9.59433 26.5005 -10.625 -33.9394 TIMING: 47887500 CPU: 45918.6, 0.00839577/step Wall: 45918.6, 0.00839576/step, 4.92668 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47887500 1831.6902 10296.2482 6863.0785 92.8132 -67426.1674 -681.9415 0.0000 0.0000 22050.0673 -26974.2115 311.6488 -49024.2788 -26807.9710 310.6343 164.7880 185.6979 312785.9103 -26.7728 -26.7820 LDB: ============= START OF LOAD BALANCING ============== 45923.9 LDB: ============== END OF LOAD BALANCING =============== 45923.9 LDB: =============== DONE WITH MIGRATION ================ 45923.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45924.3 LDB: Largest compute 145 load 0.048517 is 16.2% of average load 0.300236 LDB: Average compute 0.010243 is 3.4% of average load 0.300236 LDB: TIME 45924.3 LOAD: AVG 0.300236 MAX 0.321116 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45924.3 LOAD: AVG 0.300236 MAX 0.321116 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45924.3 LOAD: AVG 0.300236 MAX 0.316444 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45924.3 LDB: =============== DONE WITH MIGRATION ================ 45924.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47888000 -98.1437 419.093 347.722 419.093 157.686 -204.88 347.722 -204.88 -167.468 GPRESSURE: 47888000 -121.022 477.698 338.132 274.965 187.115 -231.834 254.906 -136.512 -82.3406 PRESSAVG: 47888000 -17.5133 -97.0024 15.4915 -97.0024 -21.0366 1.4013 15.4915 1.4013 -13.2643 GPRESSAVG: 47888000 -16.8496 -94.7976 13.0094 -96.8867 -20.3509 3.86936 14.7365 2.49061 -11.6035 TIMING: 47888000 CPU: 45922.8, 0.00840896/step Wall: 45922.8, 0.00840897/step, 4.93326 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47888000 1862.0882 10234.3804 6853.0269 84.1968 -67879.3853 -456.3229 0.0000 0.0000 21969.6881 -27332.3277 310.5127 -49302.0158 -27162.8703 310.2609 -35.9750 -5.4160 311048.5924 -17.2714 -16.2680 PRESSURE: 47888500 36.5693 -382.113 161.054 -382.113 82.6843 -65.9099 161.054 -65.9099 -527.971 GPRESSURE: 47888500 88.2494 -422.947 72.2079 -488.795 87.6302 -105.114 118.987 35.4581 -477.283 PRESSAVG: 47888500 0.699039 -65.2853 -2.36321 -65.2853 -21.8489 35.9884 -2.36321 35.9884 -1.49321 GPRESSAVG: 47888500 1.8746 -67.0125 -0.846779 -64.7967 -20.7803 35.0663 -3.62567 35.1553 -2.47003 TIMING: 47888500 CPU: 45927, 0.00842897/step Wall: 45927, 0.00842897/step, 4.94382 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47888500 1879.3110 10250.0432 6859.1353 86.6475 -67673.0823 -756.3602 0.0000 0.0000 22042.2775 -27312.0281 311.5387 -49354.3055 -27141.2641 309.8421 -136.2391 -100.4678 311233.6619 -7.5477 -7.1252 PRESSURE: 47889000 347.017 176.995 216.452 176.995 367.299 54.3305 216.452 54.3305 8.67384 GPRESSURE: 47889000 206.773 32.7921 198.424 -29.977 492.711 15.6804 74.2548 192.364 105.575 PRESSAVG: 47889000 6.36872 -51.6693 35.1204 -51.6693 -5.35422 39.4137 35.1204 39.4137 21.4279 GPRESSAVG: 47889000 6.74547 -50.8085 33.8077 -51.0891 -5.30855 41.5066 36.1694 40.9777 19.5529 TIMING: 47889000 CPU: 45931.2, 0.00840168/step Wall: 45931.2, 0.00840168/step, 4.92665 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47889000 1815.8793 10415.4865 6881.0219 76.3133 -67705.4975 -565.4833 0.0000 0.0000 21926.7880 -27155.4918 309.9064 -49082.2798 -26982.6467 310.5946 240.9967 268.3531 311694.1595 7.4808 6.9966 PRESSURE: 47889500 -234.566 -62.0314 -51.8448 -62.0314 248.629 -128.512 -51.8448 -128.512 -294.566 GPRESSURE: 47889500 -230.508 -230.317 -57.6068 112.73 222.977 -145.443 -422.163 -149.383 -207.39 PRESSAVG: 47889500 15.7538 -57.415 17.6085 -57.415 -60.0882 -59.1456 17.6085 -59.1456 -10.8339 GPRESSAVG: 47889500 16.0199 -55.6624 18.9651 -58.2371 -60.1962 -58.2678 16.8913 -59.506 -10.4824 TIMING: 47889500 CPU: 45935.5, 0.00843583/step Wall: 45935.5, 0.00843583/step, 4.94551 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47889500 1930.3209 10435.8567 6873.4821 79.4647 -67413.9996 -769.3571 0.0000 0.0000 21915.6125 -26948.6198 309.7484 -48864.2323 -26766.9003 311.2397 -93.5010 -71.6403 312377.2732 -18.3894 -18.2196 LDB: ============= START OF LOAD BALANCING ============== 45937.4 LDB: ============== END OF LOAD BALANCING =============== 45937.4 LDB: =============== DONE WITH MIGRATION ================ 45937.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45937.8 LDB: Largest compute 145 load 0.044428 is 14.8% of average load 0.299684 LDB: Average compute 0.010234 is 3.4% of average load 0.299684 LDB: TIME 45937.8 LOAD: AVG 0.299684 MAX 0.324164 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45937.8 LOAD: AVG 0.299684 MAX 0.324164 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45937.8 LOAD: AVG 0.299684 MAX 0.315728 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45937.8 LDB: =============== DONE WITH MIGRATION ================ 45937.8 Info: useSync: 1 useProxySync: 0 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 407.548 -31.1636 29.8849 -31.1636 317.859 0.916514 29.8849 0.916514 173.145 GPRESSURE: 47890000 612.559 32.2111 -149.799 -70.4042 180.395 15.6593 177.944 -296.919 165.545 PRESSAVG: 47890000 54.7358 -13.2938 40.2384 -13.2938 -42.3921 8.62964 40.2384 8.62964 -24.1986 GPRESSAVG: 47890000 53.7881 -15.0142 41.8376 -13.5167 -42.4887 9.3175 39.6479 10.8936 -23.9943 TIMING: 47890000 CPU: 45939.7, 0.00855908/step Wall: 45939.7, 0.00855908/step, 5.01657 hours remaining, 3875.628906 MB of memory 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 1886.6946 10283.0161 6890.0482 80.5126 -67845.8362 -322.6893 0.0000 0.0000 22022.5013 -27005.7528 311.2592 -49028.2540 -26833.6213 312.0977 299.5172 319.4997 313365.2473 -3.9517 -4.2316 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47890000 PRESSURE: 47890500 897.463 -41.0113 -87.9552 -41.0113 445.188 45.7693 -87.9552 45.7693 -384.125 GPRESSURE: 47890500 869.66 19.2672 -145.696 -106.965 529.724 57.1702 -30.1972 29.502 -340.718 PRESSAVG: 47890500 -41.8562 -47.047 16.0852 -47.047 24.4253 -1.38819 16.0852 -1.38819 35.8854 GPRESSAVG: 47890500 -41.1383 -46.4086 14.2481 -48.962 26.0816 -1.12732 16.5552 -2.6668 35.6183 TIMING: 47890500 CPU: 45943.9, 0.00835529/step Wall: 45943.9, 0.00835529/step, 4.89597 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47890500 1915.4137 10404.3553 6852.8954 90.7143 -67812.6330 -531.6358 0.0000 0.0000 21984.1457 -27096.7443 310.7171 -49080.8899 -26922.4144 310.8221 319.5085 352.8884 311041.0848 6.1515 6.8538 PRESSURE: 47891000 -256.464 56.8035 -231.448 56.8035 -530.361 59.307 -231.448 59.307 -611.881 GPRESSURE: 47891000 -321.883 121.748 -155.867 124.838 -325.193 91.7484 -364.471 12.9936 -698.969 PRESSAVG: 47891000 -25.739 -35.0188 -11.1158 -35.0188 1.82203 69.8631 -11.1158 69.8631 -2.11885 GPRESSAVG: 47891000 -26.5523 -32.6449 -10.0488 -35.3352 1.1865 69.5344 -10.3062 71.321 -0.467679 TIMING: 47891000 CPU: 45948.1, 0.00842701/step Wall: 45948.1, 0.00842701/step, 4.93682 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47891000 1921.2211 10335.0678 6880.4508 73.8793 -67800.3251 -660.6141 0.0000 0.0000 21975.0316 -27275.2887 310.5882 -49250.3202 -27102.1743 310.8919 -466.2353 -448.6816 312925.6863 -8.6786 -8.6112 LDB: ============= START OF LOAD BALANCING ============== 45950.9 LDB: ============== END OF LOAD BALANCING =============== 45950.9 LDB: =============== DONE WITH MIGRATION ================ 45950.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45951.3 LDB: Largest compute 145 load 0.044850 is 14.9% of average load 0.301171 LDB: Average compute 0.010234 is 3.4% of average load 0.301171 LDB: TIME 45951.3 LOAD: AVG 0.301171 MAX 0.326648 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45951.3 LOAD: AVG 0.301171 MAX 0.326648 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45951.3 LOAD: AVG 0.301171 MAX 0.317641 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45951.3 LDB: =============== DONE WITH MIGRATION ================ 45951.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47891500 -589.362 -118.987 80.6768 -118.987 -267.074 -81.8398 80.6768 -81.8398 -247.498 GPRESSURE: 47891500 -500.645 -132.192 116.887 -7.36737 -422.781 -179.813 -2.15475 -175.152 -73.5266 PRESSAVG: 47891500 -98.9732 -21.7983 -35.7474 -21.7983 70.1826 20.3675 -35.7474 20.3675 -17.2364 GPRESSAVG: 47891500 -101.449 -23.4139 -35.9408 -19.0384 70.6245 19.4141 -35.9509 20.3784 -16.2594 TIMING: 47891500 CPU: 45952.4, 0.00846528/step Wall: 45952.4, 0.00846528/step, 4.95807 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47891500 1828.5220 10388.4194 6815.8273 77.3828 -67636.9618 -735.0837 0.0000 0.0000 22012.9547 -27248.9393 311.1242 -49261.8939 -27079.4303 310.6064 -367.9778 -332.3176 311752.2416 -15.3423 -15.6945 PRESSURE: 47892000 385.843 -534.163 -55.3133 -534.163 447.993 456.699 -55.3133 456.699 158.169 GPRESSURE: 47892000 291.206 -420.859 -92.067 -97.549 605.298 398.834 -117.429 244.099 151.81 PRESSAVG: 47892000 26.7576 -40.0872 -14.0316 -40.0872 -18.1609 30.0044 -14.0316 30.0044 5.85342 GPRESSAVG: 47892000 28.1843 -40.2305 -12.7178 -40.7035 -16.3787 31.5893 -13.7564 31.2343 5.64866 TIMING: 47892000 CPU: 45956.6, 0.00847068/step Wall: 45956.6, 0.00847068/step, 4.96005 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47892000 1866.0912 10432.3645 6877.0899 90.0382 -68046.4811 -364.9009 0.0000 0.0000 21983.9428 -27161.8554 310.7142 -49145.7983 -26995.1819 310.7977 330.6684 349.4383 311010.0945 4.8167 5.8181 PRESSURE: 47892500 -327.779 325.281 -160.871 325.281 -769.156 -413.814 -160.871 -413.814 135.644 GPRESSURE: 47892500 -187.829 409.96 -216.794 281.214 -596.795 -350.682 -153.994 -208.928 -97.558 PRESSAVG: 47892500 -38.9085 10.896 5.36448 10.896 11.5117 0.200891 5.36448 0.200891 22.3262 GPRESSAVG: 47892500 -39.8857 11.6394 7.38765 11.4168 12.211 -0.250631 6.05764 0.706979 23.7435 TIMING: 47892500 CPU: 45960.8, 0.00845445/step Wall: 45960.8, 0.00845445/step, 4.94938 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47892500 1901.9088 10325.7506 6807.8192 80.3743 -67606.4750 -621.9631 0.0000 0.0000 22063.7696 -27048.8155 311.8424 -49112.5851 -26879.1205 311.2656 -320.4306 -294.0605 311273.3339 -1.6902 -1.3104 LDB: ============= START OF LOAD BALANCING ============== 45964.5 LDB: ============== END OF LOAD BALANCING =============== 45964.5 LDB: =============== DONE WITH MIGRATION ================ 45964.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45964.8 LDB: Largest compute 145 load 0.044496 is 14.8% of average load 0.299793 LDB: Average compute 0.010216 is 3.4% of average load 0.299793 LDB: TIME 45964.8 LOAD: AVG 0.299793 MAX 0.327231 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45964.8 LOAD: AVG 0.299793 MAX 0.327231 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45964.8 LOAD: AVG 0.299793 MAX 0.315795 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45964.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45964.8 PRESSURE: 47893000 216.044 253.668 8.08729 253.668 598.968 96.4445 8.08729 96.4445 -8.79266 GPRESSURE: 47893000 335.185 182.802 7.56979 335.418 540.287 -108.99 56.341 153.978 -117.688 PRESSAVG: 47893000 -25.2267 -35.8611 -40.2557 -35.8611 -28.2541 -53.0983 -40.2557 -53.0983 15.35 GPRESSAVG: 47893000 -24.8424 -36.5145 -42.2107 -36.4368 -27.2216 -53.2149 -38.8234 -53.8117 14.5158 TIMING: 47893000 CPU: 45965.1, 0.00850152/step Wall: 45965.1, 0.00850152/step, 4.97575 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47893000 1824.4260 10209.2110 6790.5933 78.5197 -67914.3287 -638.4826 0.0000 0.0000 22105.3665 -27544.6948 312.4304 -49650.0613 -27374.8013 310.7178 268.7399 252.5945 310936.6833 -12.7103 -12.5161 PRESSURE: 47893500 -294.871 -107.651 -103.611 -107.651 -248.602 299.436 -103.611 299.436 -345.908 GPRESSURE: 47893500 -265.663 -41.9905 110.866 -355.249 -169.656 293.926 29.2737 269.083 -402.917 PRESSAVG: 47893500 71.1823 22.8795 -33.6031 22.8795 -87.9784 5.74146 -33.6031 5.74146 12.0692 GPRESSAVG: 47893500 73.77 20.8842 -31.6703 24.5193 -88.2471 5.33056 -34.0705 4.98406 11.2646 TIMING: 47893500 CPU: 45969.3, 0.00846721/step Wall: 45969.3, 0.00846721/step, 4.95449 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47893500 1857.0488 10317.0956 6889.1165 91.9232 -67825.1764 -612.9896 0.0000 0.0000 22073.9411 -27209.0408 311.9862 -49282.9819 -27028.6279 310.3235 -296.4606 -279.4119 311612.8719 -1.5756 -1.0708 PRESSURE: 47894000 -277.946 -261.347 -11.0031 -261.347 -118.284 -460.12 -11.0031 -460.12 -82.4155 GPRESSURE: 47894000 -244.615 -163.019 -10.7759 -191.887 -43.6699 -648.876 73.6505 -79.4804 -141.573 PRESSAVG: 47894000 22.4628 -5.61888 44.2906 -5.61888 32.8445 42.9175 44.2906 42.9175 16.7009 GPRESSAVG: 47894000 23.13 -5.36216 43.3483 -6.8894 31.187 43.1441 42.8694 41.8984 17.6162 TIMING: 47894000 CPU: 45973.5, 0.00847562/step Wall: 45973.5, 0.00847562/step, 4.95824 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47894000 1895.9166 10441.6724 6884.1292 71.7471 -67795.0834 -507.7523 0.0000 0.0000 21852.0909 -27157.2796 308.8506 -49009.3705 -26982.7120 310.4718 -159.5485 -143.2862 310816.4071 24.0027 23.9777 LDB: ============= START OF LOAD BALANCING ============== 45978 LDB: ============== END OF LOAD BALANCING =============== 45978 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45978 LDB: ============= START OF LOAD BALANCING ============== 45978.4 LDB: Largest compute 145 load 0.044794 is 14.9% of average load 0.300310 LDB: Average compute 0.010239 is 3.4% of average load 0.300310 LDB: TIME 45978.4 LOAD: AVG 0.30031 MAX 0.32443 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45978.4 LOAD: AVG 0.30031 MAX 0.32443 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45978.4 LOAD: AVG 0.30031 MAX 0.316817 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45978.4 LDB: =============== DONE WITH MIGRATION ================ 45978.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47894500 -260.098 56.7383 11.3374 56.7383 495.997 -60.0785 11.3374 -60.0785 35.538 GPRESSURE: 47894500 -111.007 -63.9983 -46.957 84.9306 430.425 -49.8266 127.669 -83.5289 -37.6071 PRESSAVG: 47894500 18.783 -17.4866 45.7211 -17.4866 -38.9308 -50.9545 45.7211 -50.9545 25.9487 GPRESSAVG: 47894500 19.7801 -19.5216 44.8657 -17.8558 -40.2582 -51.8936 47.6617 -47.9826 27.2219 TIMING: 47894500 CPU: 45977.8, 0.00845037/step Wall: 45977.8, 0.00845037/step, 4.94229 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47894500 1868.5306 10390.9961 6834.4335 84.4788 -68087.4308 -518.2099 0.0000 0.0000 22156.1685 -27271.0333 313.1484 -49427.2018 -27092.6870 311.2494 90.4789 93.9372 310100.5938 1.9336 2.2479 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 -166.721 162.198 131.451 162.198 327.649 -136.558 131.451 -136.558 337.384 GPRESSURE: 47895000 -11.1473 -147.383 78.0654 112.456 310.426 -237.343 226.301 -56.4582 368.266 PRESSAVG: 47895000 -30.0518 -59.3584 23.1353 -59.3584 6.99855 58.3254 23.1353 58.3254 26.1765 GPRESSAVG: 47895000 -30.2619 -58.1797 23.6455 -57.8296 7.19815 57.3653 25.8104 56.6669 25.6132 TIMING: 47895000 CPU: 45982, 0.00845405/step Wall: 45982, 0.00845405/step, 4.94327 hours remaining, 3875.628906 MB of memory 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 1858.6879 10403.1662 6782.0744 79.5271 -67720.7868 -597.1712 0.0000 0.0000 21882.9218 -27311.5806 309.2864 -49194.5024 -27144.1967 310.0008 166.1036 222.5146 309431.9679 1.0411 0.8498 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47895000 PRESSURE: 47895500 -253.741 180.593 221.881 180.593 -22.32 128.859 221.881 128.859 299.782 GPRESSURE: 47895500 -223.955 14.274 -13.4573 352.86 38.1451 175.39 -54.5141 -94.6323 234.409 PRESSAVG: 47895500 14.5158 -37.7156 35.5519 -37.7156 8.29448 92.1311 35.5519 92.1311 12.5767 GPRESSAVG: 47895500 14.1797 -38.3721 35.4997 -40.4285 6.7893 92.7051 34.7547 89.298 11.7398 TIMING: 47895500 CPU: 45986.2, 0.00842537/step Wall: 45986.2, 0.00842537/step, 4.92533 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47895500 1858.0168 10271.3084 6923.7423 78.6911 -67772.4674 -676.2368 0.0000 0.0000 21952.6845 -27364.2611 310.2724 -49316.9455 -27189.9671 310.5830 7.9070 16.1999 310519.3224 11.7957 10.9029 LDB: ============= START OF LOAD BALANCING ============== 45991.5 LDB: ============== END OF LOAD BALANCING =============== 45991.5 LDB: =============== DONE WITH MIGRATION ================ 45991.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45991.9 LDB: Largest compute 2970 load 0.045499 is 15.1% of average load 0.300833 LDB: Average compute 0.010282 is 3.4% of average load 0.300833 LDB: TIME 45991.9 LOAD: AVG 0.300833 MAX 0.32445 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 45991.9 LOAD: AVG 0.300833 MAX 0.32445 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 45991.9 LOAD: AVG 0.300833 MAX 0.31727 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 45991.9 LDB: =============== DONE WITH MIGRATION ================ 45991.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47896000 202.71 -231.342 323.072 -231.342 -292.641 28.9968 323.072 28.9968 -221.324 GPRESSURE: 47896000 57.2914 -204.581 231.746 -249.988 -323.223 -45.4319 266.165 -7.90663 1.99482 PRESSAVG: 47896000 17.0774 2.51039 -6.19269 2.51039 24.497 18.127 -6.19269 18.127 -19.743 GPRESSAVG: 47896000 15.8727 2.22159 -7.54853 5.89026 25.0559 21.3844 -7.36529 18.5049 -16.8924 TIMING: 47896000 CPU: 45990.4, 0.00844258/step Wall: 45990.4, 0.00844258/step, 4.93422 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47896000 1860.6923 10568.9939 6770.7458 78.4241 -67929.7105 -660.6841 0.0000 0.0000 22055.6225 -27255.9161 311.7273 -49311.5386 -27088.6738 309.8297 -103.7518 -87.9789 310538.7566 7.2771 8.0121 PRESSURE: 47896500 -80.325 -35.1904 -6.07389 -35.1904 -615.787 36.1806 -6.07389 36.1806 -384.784 GPRESSURE: 47896500 -135.577 -27.1012 47.9869 167.083 -588.328 152.466 143.04 29.4784 -248.782 PRESSAVG: 47896500 -10.5124 0.201935 10.2096 0.201935 85.4927 2.3543 10.2096 2.3543 17.7834 GPRESSAVG: 47896500 -10.7127 0.751474 12.225 -1.7305 86.695 2.48179 12.5342 1.3236 15.6678 TIMING: 47896500 CPU: 45994.6, 0.00840198/step Wall: 45994.6, 0.00840198/step, 4.90932 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47896500 1941.8207 10356.6430 6828.4789 91.1082 -67589.1834 -882.2341 0.0000 0.0000 21801.7396 -27451.6271 308.1390 -49253.3667 -27287.7080 309.5938 -360.2989 -324.2292 311067.2083 30.9212 30.5500 PRESSURE: 47897000 478.628 -25.7944 443.915 -25.7944 571.626 -35.0228 443.915 -35.0228 -76.7657 GPRESSURE: 47897000 461.201 -45.6301 387.198 180.356 584.224 -37.1979 266.331 -80.7164 -28.0454 PRESSAVG: 47897000 -108.364 -12.1688 50.0753 -12.1688 115.658 -29.5052 50.0753 -29.5052 0.059125 GPRESSAVG: 47897000 -110.707 -12.9745 49.8332 -10.9021 115.998 -27.002 50.2626 -28.5375 0.359271 TIMING: 47897000 CPU: 45998.8, 0.00837378/step Wall: 45998.8, 0.00837378/step, 4.89168 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47897000 1854.6852 10267.4683 6826.5381 77.6680 -68058.9353 -502.3510 0.0000 0.0000 22019.1619 -27515.7649 311.2120 -49534.9267 -27340.1462 310.3387 324.4961 339.1264 311220.1131 2.4512 1.8837 PRESSURE: 47897500 -424.471 117.828 41.8638 117.828 796.402 117.931 41.8638 117.931 -915.234 GPRESSURE: 47897500 -352.503 286.32 63.3374 112.757 633.422 86.3657 104.989 76.619 -779.004 PRESSAVG: 47897500 -102.987 24.3576 77.1023 24.3576 74.5634 -39.7054 77.1023 -39.7054 -24.6038 GPRESSAVG: 47897500 -101.273 26.5391 76.4536 24.1402 75.5318 -39.9992 76.3013 -39.2946 -24.9948 TIMING: 47897500 CPU: 46003, 0.00842384/step Wall: 46003, 0.00842384/step, 4.91976 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47897500 1882.3541 10394.1118 6861.4405 77.7968 -67618.8609 -891.1396 0.0000 0.0000 21846.5370 -27447.7603 308.7721 -49294.2973 -27278.4329 309.5318 -181.1010 -166.0286 310646.7192 -17.6758 -16.9120 LDB: ============= START OF LOAD BALANCING ============== 46005 LDB: ============== END OF LOAD BALANCING =============== 46005 LDB: =============== DONE WITH MIGRATION ================ 46005 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46005.3 LDB: Largest compute 130 load 0.043579 is 14.5% of average load 0.300560 LDB: Average compute 0.010258 is 3.4% of average load 0.300560 LDB: TIME 46005.3 LOAD: AVG 0.30056 MAX 0.324017 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46005.3 LOAD: AVG 0.30056 MAX 0.324017 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46005.3 LOAD: AVG 0.30056 MAX 0.316948 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46005.3 LDB: =============== DONE WITH MIGRATION ================ 46005.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47898000 305.686 -149.296 86.4157 -149.296 201.871 96.8516 86.4157 96.8516 76.6253 GPRESSURE: 47898000 431.344 -92.9667 222.338 -3.02777 182.065 22.6832 162.289 22.9957 4.48486 PRESSAVG: 47898000 -66.1295 59.3922 49.4039 59.3922 77.6767 -10.7728 49.4039 -10.7728 26.6702 GPRESSAVG: 47898000 -66.4406 62.388 49.9871 58.6938 76.9085 -10.9268 49.7727 -11.4325 27.2761 TIMING: 47898000 CPU: 46007.2, 0.00844364/step Wall: 46007.2, 0.00844364/step, 4.93015 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47898000 1902.6681 10310.8581 6906.5424 89.7268 -67753.5024 -793.9611 0.0000 0.0000 21873.3903 -27464.2777 309.1517 -49337.6680 -27287.6960 310.0757 194.7274 205.9648 308931.5018 12.7391 12.5813 PRESSURE: 47898500 -633.495 -59.3694 -209.332 -59.3694 -70.016 9.62566 -209.332 9.62566 39.0463 GPRESSURE: 47898500 -423.294 -16.7698 -329.532 -107.172 -188.983 27.4813 -255.795 95.891 21.9741 PRESSAVG: 47898500 -81.2739 36.4126 37.6087 36.4126 42.679 -11.5335 37.6087 -11.5335 -17.2029 GPRESSAVG: 47898500 -80.5243 36.1118 37.4546 36.1302 42.1445 -10.5507 37.1116 -12.8571 -16.8945 TIMING: 47898500 CPU: 46011.5, 0.00842882/step Wall: 46011.5, 0.00842882/step, 4.92032 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47898500 1811.4893 10339.2783 6837.7043 78.4532 -67790.1059 -579.1145 0.0000 0.0000 21781.0095 -27521.2858 307.8460 -49302.2954 -27357.8520 309.2943 -221.4881 -196.7674 311239.9069 -18.5992 -18.4248 PRESSURE: 47899000 -211.606 54.7806 5.1427 54.7806 -373.206 278.352 5.1427 278.352 113.303 GPRESSURE: 47899000 -124.274 166.246 121.16 165.593 -162.895 227.723 -92.3988 65.632 -9.1854 PRESSAVG: 47899000 -86.0781 -4.36006 40.423 -4.36006 6.68407 -61.3937 40.423 -61.3937 -2.1202 GPRESSAVG: 47899000 -85.9615 -4.92802 41.2594 -4.98392 7.05244 -61.0154 41.7842 -59.6844 -2.97307 TIMING: 47899000 CPU: 46015.7, 0.00846312/step Wall: 46015.7, 0.00846312/step, 4.93917 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47899000 1896.2775 10296.0135 6862.2271 85.9762 -67731.7440 -674.3861 0.0000 0.0000 21996.5336 -27269.1022 310.8921 -49265.6358 -27095.9619 309.4884 -157.1696 -98.7849 310839.9652 -27.1714 -27.2940 LDB: ============= START OF LOAD BALANCING ============== 46018.5 LDB: ============== END OF LOAD BALANCING =============== 46018.5 LDB: =============== DONE WITH MIGRATION ================ 46018.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46018.8 LDB: Largest compute 2970 load 0.043711 is 14.6% of average load 0.299418 LDB: Average compute 0.010219 is 3.4% of average load 0.299418 LDB: TIME 46018.8 LOAD: AVG 0.299418 MAX 0.324735 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46018.8 LOAD: AVG 0.299418 MAX 0.324735 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46018.8 LOAD: AVG 0.299418 MAX 0.315585 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46018.8 LDB: =============== DONE WITH MIGRATION ================ 46018.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47899500 390.634 309.514 -121.015 309.514 -146.948 -473.665 -121.015 -473.665 -474.875 GPRESSURE: 47899500 326.284 -20.5882 -149.081 432.524 -156.423 -476.696 -207.87 -596.698 -291.215 PRESSAVG: 47899500 -51.6572 -27.7357 -31.0407 -27.7357 -13.4326 -43.9895 -31.0407 -43.9895 -12.6598 GPRESSAVG: 47899500 -49.3538 -28.837 -29.0919 -28.2813 -14.0804 -47.068 -32.3056 -42.2709 -11.2446 TIMING: 47899500 CPU: 46019.9, 0.00838777/step Wall: 46019.9, 0.00838777/step, 4.89403 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47899500 1840.6375 10343.7471 6836.2769 94.2047 -67592.0968 -787.2251 0.0000 0.0000 21896.4528 -27368.0030 309.4776 -49264.4558 -27208.1692 309.9449 -77.0627 -40.4513 310466.6829 -25.9165 -24.8929 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 -33.2517 116.418 -340.948 116.418 -410.388 157.241 -340.948 157.241 -337.725 GPRESSURE: 47900000 -16.1623 204.3 -366.565 28.1487 -393.082 2.15521 -489.325 58.5418 -288.275 PRESSAVG: 47900000 27.2509 9.17142 46.7775 9.17142 -22.1388 34.9784 46.7775 34.9784 -8.69993 GPRESSAVG: 47900000 27.2752 6.29735 46.494 12.105 -23.7046 35.6092 48.4888 35.2041 -7.95157 TIMING: 47900000 CPU: 46024.1, 0.00843581/step Wall: 46024.1, 0.00843581/step, 4.92089 hours remaining, 3875.628906 MB of memory 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 1834.2343 10416.8508 6872.0913 82.6007 -67521.2527 -764.5026 0.0000 0.0000 22092.7994 -26987.1788 312.2527 -49079.9782 -26812.4476 311.9654 -260.4548 -232.5067 310487.7469 -1.1959 -1.4603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47900000 PRESSURE: 47900500 488.279 -124.039 89.4152 -124.039 -443.211 346.944 89.4152 346.944 101.19 GPRESSURE: 47900500 461.751 -265.99 111.232 -319.691 -280.413 390.911 47.5159 135.521 9.42543 PRESSAVG: 47900500 32.4648 3.16739 14.9083 3.16739 -1.63354 30.1564 14.9083 30.1564 13.4216 GPRESSAVG: 47900500 31.339 4.03022 15.5803 1.82642 -1.9555 30.8223 14.918 28.8128 15.0531 TIMING: 47900500 CPU: 46028.3, 0.00846461/step Wall: 46028.3, 0.00846461/step, 4.93651 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47900500 1816.7535 10295.5886 6909.3342 73.8848 -67684.6124 -620.6155 0.0000 0.0000 22142.2185 -27067.4483 312.9512 -49209.6668 -26886.6478 311.0602 48.7525 63.5876 310832.8605 14.7510 14.8122 LDB: ============= START OF LOAD BALANCING ============== 46032 LDB: ============== END OF LOAD BALANCING =============== 46032 LDB: =============== DONE WITH MIGRATION ================ 46032 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46032.3 LDB: Largest compute 140 load 0.044664 is 14.9% of average load 0.299786 LDB: Average compute 0.010223 is 3.4% of average load 0.299786 LDB: TIME 46032.3 LOAD: AVG 0.299786 MAX 0.333056 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46032.3 LOAD: AVG 0.299786 MAX 0.333056 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46032.3 LOAD: AVG 0.299786 MAX 0.315788 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46032.3 LDB: =============== DONE WITH MIGRATION ================ 46032.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47901000 470.138 -96.6989 -138.34 -96.6989 187.432 -142.257 -138.34 -142.257 -585.744 GPRESSURE: 47901000 573.88 194.714 -40.9932 -127.136 222.595 -13.8892 -90.6545 -225.158 -648.406 PRESSAVG: 47901000 16.5653 -40.9596 -60.5632 -40.9596 9.13729 -18.2641 -60.5632 -18.2641 6.73431 GPRESSAVG: 47901000 15.7859 -39.2782 -59.9714 -40.1504 9.72117 -18.9358 -58.687 -17.2922 7.99512 TIMING: 47901000 CPU: 46032.6, 0.0084485/step Wall: 46032.6, 0.0084485/step, 4.92595 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47901000 1866.9535 10354.1296 6894.4933 99.3919 -67643.1336 -781.8950 0.0000 0.0000 21954.0625 -27255.9978 310.2919 -49210.0603 -27084.4250 310.5088 23.9420 49.3564 310141.5706 10.8123 11.1674 PRESSURE: 47901500 -61.4652 73.2453 311.948 73.2453 297.991 -267.255 311.948 -267.255 498.718 GPRESSURE: 47901500 100.299 -63.1878 107.136 -28.1564 230.029 -201.491 406.895 -104.555 433.959 PRESSAVG: 47901500 -70.8619 7.00884 34.6015 7.00884 66.1409 1.76707 34.6015 1.76707 9.20331 GPRESSAVG: 47901500 -71.7808 6.32158 32.26 5.62555 66.5899 1.89953 35.9351 -0.257555 10.1546 TIMING: 47901500 CPU: 46036.8, 0.00838869/step Wall: 46036.8, 0.00838869/step, 4.88991 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47901500 1911.8353 10395.7866 6863.5743 85.3479 -67920.3795 -402.1566 0.0000 0.0000 21947.1346 -27118.8573 310.1940 -49065.9919 -26944.7079 310.2865 245.0814 254.7622 311499.2394 1.4941 1.6546 PRESSURE: 47902000 46.3995 221.828 -59.8717 221.828 245.958 -120.535 -59.8717 -120.535 12.885 GPRESSURE: 47902000 97.1286 305.443 -80.0403 337.801 402.732 -173.561 -57.8308 -131.413 -156.894 PRESSAVG: 47902000 -22.9262 -28.4556 -59.4484 -28.4556 81.8149 13.5111 -59.4484 13.5111 1.91729 GPRESSAVG: 47902000 -24.2138 -25.5637 -59.2729 -28.934 82.1835 12.2825 -61.3725 13.8754 1.57721 TIMING: 47902000 CPU: 46041, 0.00846904/step Wall: 46041, 0.00846904/step, 4.93557 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47902000 1913.4534 10350.0356 6912.5467 74.8438 -67893.8598 -564.4970 0.0000 0.0000 22080.4437 -27127.0335 312.0781 -49207.4772 -26946.3237 310.7820 101.7475 114.3221 311266.7952 20.2687 19.8490 LDB: ============= START OF LOAD BALANCING ============== 46045.5 LDB: ============== END OF LOAD BALANCING =============== 46045.5 LDB: =============== DONE WITH MIGRATION ================ 46045.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46045.8 LDB: Largest compute 145 load 0.046028 is 15.4% of average load 0.298492 LDB: Average compute 0.010210 is 3.4% of average load 0.298492 LDB: TIME 46045.8 LOAD: AVG 0.298492 MAX 0.319076 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46045.8 LOAD: AVG 0.298492 MAX 0.319076 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46045.8 LOAD: AVG 0.298492 MAX 0.314626 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46045.8 LDB: =============== DONE WITH MIGRATION ================ 46045.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47902500 -226.998 -200.565 334.283 -200.565 -195.404 -3.56257 334.283 -3.56257 -666.669 GPRESSURE: 47902500 -230.428 -105.408 565.994 -273.143 -90.8812 126.261 170.974 -61.2832 -712.745 PRESSAVG: 47902500 38.9181 -2.92649 -22.2362 -2.92649 20.0559 14.7102 -22.2362 14.7102 -25.1612 GPRESSAVG: 47902500 36.759 -2.65252 -23.7735 -5.75206 20.3447 16.9418 -23.9816 15.4498 -25.3776 TIMING: 47902500 CPU: 46045.2, 0.00838021/step Wall: 46045.2, 0.00838021/step, 4.88264 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47902500 1913.6263 10292.6335 6847.2237 87.7541 -67524.8942 -725.8127 0.0000 0.0000 22014.8040 -27094.6653 311.1504 -49109.4693 -26921.2187 310.4008 -363.0237 -344.6849 311952.4529 11.2709 10.5754 PRESSURE: 47903000 -587.469 -415.093 -139.336 -415.093 -75.6574 172.625 -139.336 172.625 -739.316 GPRESSURE: 47903000 -473.236 -377.747 -180.884 -377.809 -66.2688 325.909 -106.704 29.6091 -860.078 PRESSAVG: 47903000 12.9366 0.237081 -13.5459 0.237081 -8.3668 43.6975 -13.5459 43.6975 -10.3662 GPRESSAVG: 47903000 12.2599 -2.33064 -13.6014 -0.0479243 -7.50718 43.1765 -13.3075 44.2851 -10.1874 TIMING: 47903000 CPU: 46049.4, 0.00841131/step Wall: 46049.4, 0.00841131/step, 4.89959 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47903000 1866.8079 10301.4882 6897.7149 89.9322 -67873.0508 -536.3344 0.0000 0.0000 21990.6044 -27262.8376 310.8083 -49253.4420 -27096.5401 310.3779 -467.4809 -466.5275 311289.9624 -1.9321 -1.8115 PRESSURE: 47903500 224.416 38.3785 42.4725 38.3785 -177.399 186.325 42.4725 186.325 543.903 GPRESSURE: 47903500 291.746 105.516 107.665 236.689 -64.301 157 9.64032 -96.5249 414.376 PRESSAVG: 47903500 -10.9212 71.8659 2.78662 71.8659 -12.6298 35.7432 2.78662 35.7432 -1.14733 GPRESSAVG: 47903500 -11.4653 72.1433 2.06669 75.3763 -14.0421 34.0743 4.02613 37.7171 -0.761658 TIMING: 47903500 CPU: 46053.6, 0.00839972/step Wall: 46053.6, 0.00839972/step, 4.89167 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47903500 1865.0284 10363.2775 6927.0424 89.2969 -67867.0409 -537.3754 0.0000 0.0000 21925.2388 -27234.5323 309.8845 -49159.7712 -27064.2181 310.0069 196.9733 213.9404 310106.6747 -8.2328 -8.7564 LDB: ============= START OF LOAD BALANCING ============== 46058.9 LDB: ============== END OF LOAD BALANCING =============== 46058.9 LDB: =============== DONE WITH MIGRATION ================ 46058.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46059.3 LDB: Largest compute 145 load 0.047955 is 15.9% of average load 0.300827 LDB: Average compute 0.010260 is 3.4% of average load 0.300827 LDB: TIME 46059.3 LOAD: AVG 0.300827 MAX 0.327535 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46059.3 LOAD: AVG 0.300827 MAX 0.327535 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46059.3 LOAD: AVG 0.300827 MAX 0.317002 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46059.3 LDB: =============== DONE WITH MIGRATION ================ 46059.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47904000 -135.606 190.076 -620.151 190.076 -146.273 201.77 -620.151 201.77 342.406 GPRESSURE: 47904000 -207.472 95.2143 -546.233 322.54 -88.6926 94.4297 -623.123 149.933 381.87 PRESSAVG: 47904000 1.37082 71.1004 38.821 71.1004 8.06732 34.2423 38.821 34.2423 12.132 GPRESSAVG: 47904000 2.23405 71.6696 38.7976 71.2574 7.66588 35.5013 36.617 33.0139 12.2601 TIMING: 47904000 CPU: 46057.8, 0.00849104/step Wall: 46057.8, 0.00849104/step, 4.94367 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47904000 1876.6818 10402.2745 6863.0506 97.3012 -67444.1020 -827.3958 0.0000 0.0000 21859.9806 -27172.2091 308.9621 -49032.1897 -27001.5735 309.9488 20.1753 28.5683 309952.8122 7.1901 7.3867 PRESSURE: 47904500 -214.687 -310.081 42.5232 -310.081 -300.385 68.3231 42.5232 68.3231 218.149 GPRESSURE: 47904500 -74.6943 -290.403 -84.9923 -302.26 -351.637 69.5357 -74.6167 -137.094 100.381 PRESSAVG: 47904500 34.5737 23.4795 11.6588 23.4795 -22.1596 24.0402 11.6588 24.0402 20.2471 GPRESSAVG: 47904500 36.1484 24.0861 12.4594 21.8822 -23.7204 25.8507 13.7947 24.0616 20.4584 TIMING: 47904500 CPU: 46062.1, 0.0084617/step Wall: 46062.1, 0.0084617/step, 4.92541 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47904500 1828.8817 10478.3788 6895.3058 80.8494 -67576.7206 -800.5342 0.0000 0.0000 21868.1437 -27225.6954 309.0775 -49093.8392 -27063.2969 311.2756 -98.9745 -108.6503 311100.3796 10.8871 10.9621 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 18.0752 551.857 -214.138 551.857 650.203 -182.693 -214.138 -182.693 506.266 GPRESSURE: 47905000 84.7031 395.114 -286.638 590.327 762.135 -116.522 -316.248 -48.7061 362.163 PRESSAVG: 47905000 -49.3628 11.9033 -13.9108 11.9033 12.0172 -6.28402 -13.9108 -6.28402 -6.06314 GPRESSAVG: 47905000 -49.611 11.1948 -15.0252 10.2481 13.4984 -7.55946 -15.6486 -3.91568 -5.72752 TIMING: 47905000 CPU: 46066.3, 0.00850621/step Wall: 46066.3, 0.00850621/step, 4.95014 hours remaining, 3875.628906 MB of memory 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 1904.0495 10266.4688 6860.7762 88.7139 -68030.1130 -394.9760 0.0000 0.0000 22042.4290 -27262.6516 311.5408 -49305.0805 -27092.9962 310.3083 391.5145 403.0004 310071.8369 -14.4696 -13.9467 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47905000 PRESSURE: 47905500 -52.9214 134.234 -131.351 134.234 65.3573 -238.214 -131.351 -238.214 752.685 GPRESSURE: 47905500 -48.8571 155.836 -238.845 243.101 207.691 -355.918 -55.6635 -75.9512 671.661 PRESSAVG: 47905500 33.3552 76.5402 -38.9461 76.5402 50.485 -12.8801 -38.9461 -12.8801 0.675618 GPRESSAVG: 47905500 34.3773 77.1848 -39.7937 77.3179 51.9907 -11.0156 -36.8152 -12.2875 0.973882 TIMING: 47905500 CPU: 46070.5, 0.00846003/step Wall: 46070.5, 0.00846003/step, 4.92209 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47905500 1873.2340 10515.6639 6843.8575 79.8348 -68151.3801 -312.7464 0.0000 0.0000 21894.6291 -27256.9071 309.4519 -49151.5362 -27084.4555 309.9857 255.0403 276.8314 310758.7972 28.1719 29.1140 LDB: ============= START OF LOAD BALANCING ============== 46072.5 LDB: ============== END OF LOAD BALANCING =============== 46072.5 LDB: =============== DONE WITH MIGRATION ================ 46072.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46072.9 LDB: Largest compute 145 load 0.046448 is 15.5% of average load 0.300279 LDB: Average compute 0.010222 is 3.4% of average load 0.300279 LDB: TIME 46072.9 LOAD: AVG 0.300279 MAX 0.327236 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46072.9 LOAD: AVG 0.300279 MAX 0.327236 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46072.9 LOAD: AVG 0.300279 MAX 0.316471 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46072.9 LDB: =============== DONE WITH MIGRATION ================ 46072.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47906000 273.667 -56.121 288.379 -56.121 149.845 -109.755 288.379 -109.755 321.025 GPRESSURE: 47906000 196.95 -63.2301 118.547 -151.799 307.232 -194.068 278.442 -269.378 209.562 PRESSAVG: 47906000 22.3912 20.2751 20.7278 20.2751 -6.98308 39.7367 20.7278 39.7367 5.02809 GPRESSAVG: 47906000 19.6078 20.1988 20.7677 20.6636 -5.55649 40.094 20.2416 37.7793 6.99165 TIMING: 47906000 CPU: 46074.8, 0.00846724/step Wall: 46074.8, 0.00846724/step, 4.92511 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47906000 1869.9369 10361.3934 6863.9817 86.7329 -68083.9555 -407.8123 0.0000 0.0000 22115.3665 -27194.3564 312.5717 -49309.7229 -27025.1834 310.2452 248.1789 237.9145 310937.2295 6.8121 7.0143 PRESSURE: 47906500 -101.069 -101.863 -97.875 -101.863 44.4381 -22.7003 -97.875 -22.7003 116.421 GPRESSURE: 47906500 -112.666 60.0215 111.919 -48.9787 108.879 -78.7391 -173.264 18.8712 85.5955 PRESSAVG: 47906500 -20.6878 36.2966 48.2644 36.2966 10.3266 34.6267 48.2644 34.6267 5.37274 GPRESSAVG: 47906500 -22.0068 36.2485 46.9158 35.5825 9.8402 33.5938 48.3135 36.1721 5.37531 TIMING: 47906500 CPU: 46079, 0.00841751/step Wall: 46079, 0.00841751/step, 4.89502 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47906500 1891.8590 10557.0999 6916.9890 98.0786 -67680.4824 -626.2173 0.0000 0.0000 21844.3004 -26998.3728 308.7405 -48842.6732 -26832.4949 311.0750 19.9300 27.2696 312094.8562 -1.6628 -2.2638 PRESSURE: 47907000 -518.637 72.0399 19.7041 72.0399 -77.1891 -87.8326 19.7041 -87.8326 -127.193 GPRESSURE: 47907000 -516.037 124.371 -134.53 42.3041 -50.5515 -278.799 205.126 -171.196 -45.4492 PRESSAVG: 47907000 -95.8959 78.4883 64.3346 78.4883 38.532 31.1236 64.3346 31.1236 -3.9832 GPRESSAVG: 47907000 -93.1759 77.2195 63.0629 75.6176 40.1487 29.8814 66.2091 32.2169 -4.61758 TIMING: 47907000 CPU: 46083.2, 0.00843219/step Wall: 46083.2, 0.00843219/step, 4.90238 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47907000 1851.6667 10269.7449 6892.9881 78.4200 -67711.1669 -674.7280 0.0000 0.0000 21945.6250 -27347.4502 310.1726 -49293.0752 -27162.4581 309.7988 -241.0064 -204.0126 311776.6795 -20.4490 -19.2149 LDB: ============= START OF LOAD BALANCING ============== 46086 LDB: ============== END OF LOAD BALANCING =============== 46086 LDB: =============== DONE WITH MIGRATION ================ 46086 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46086.3 LDB: Largest compute 145 load 0.045192 is 15.1% of average load 0.299955 LDB: Average compute 0.010222 is 3.4% of average load 0.299955 LDB: TIME 46086.3 LOAD: AVG 0.299955 MAX 0.325583 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46086.3 LOAD: AVG 0.299955 MAX 0.325583 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46086.3 LOAD: AVG 0.299955 MAX 0.31634 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46086.4 LDB: =============== DONE WITH MIGRATION ================ 46086.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47907500 -269.893 18.7878 114.958 18.7878 34.3981 155.036 114.958 155.036 -37.2964 GPRESSURE: 47907500 -158.871 -43.3831 52.9144 -71.2483 -97.451 158.194 1.48266 160.056 62.4263 PRESSAVG: 47907500 -68.6068 66.5467 -25.4385 66.5467 -19.3691 -21.7932 -25.4385 -21.7932 26.0241 GPRESSAVG: 47907500 -68.7773 67.6925 -25.4937 67.4937 -20.2998 -22.5394 -26.3396 -24.9989 28.2271 TIMING: 47907500 CPU: 46087.4, 0.00840773/step Wall: 46087.4, 0.00840773/step, 4.88699 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47907500 1855.8522 10275.4106 6922.2901 86.3334 -68125.6294 -422.3149 0.0000 0.0000 21760.9614 -27647.0966 307.5626 -49408.0580 -27482.5516 308.7135 -90.9304 -64.6319 311045.0908 -20.6506 -20.2834 PRESSURE: 47908000 -160.769 -133.573 95.0479 -133.573 -672.258 -101.351 95.0479 -101.351 110.446 GPRESSURE: 47908000 -255.929 -357.744 29.181 -89.1117 -414.688 -186.813 90.9428 -257.78 10.9594 PRESSAVG: 47908000 41.154 76.0469 -36.1115 76.0469 3.13521 -47.6411 -36.1115 -47.6411 3.56218 GPRESSAVG: 47908000 41.0372 75.2342 -38.5345 75.8368 3.63524 -49.0423 -32.685 -47.9229 3.64261 TIMING: 47908000 CPU: 46091.6, 0.00841521/step Wall: 46091.6, 0.00841521/step, 4.89017 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47908000 1842.3528 10446.1401 6855.9371 83.6758 -67960.9576 -601.7646 0.0000 0.0000 22069.4087 -27265.2078 311.9221 -49334.6165 -27094.9825 308.5973 -240.8602 -219.8859 311655.6435 15.9505 16.1050 PRESSURE: 47908500 352.39 -99.9469 9.63901 -99.9469 327.28 55.5008 9.63901 55.5008 189.175 GPRESSURE: 47908500 403.815 -65.7887 58.8653 55.8948 343.32 -32.9093 -14.3151 137.316 298.769 PRESSAVG: 47908500 -34.5221 77.6415 -18.4836 77.6415 27.1043 -28.2603 -18.4836 -28.2603 1.47686 GPRESSAVG: 47908500 -35.8168 79.1283 -18.1024 77.5279 28.0182 -26.8303 -19.106 -29.1135 -1.05923 TIMING: 47908500 CPU: 46095.8, 0.00845334/step Wall: 46095.8, 0.00845334/step, 4.91116 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47908500 1914.9874 10364.0720 6851.3395 85.5350 -67805.1872 -440.4097 0.0000 0.0000 21811.1302 -27218.5328 308.2717 -49029.6630 -27055.4357 311.1335 289.6151 348.6349 310473.9360 -1.9803 -2.9526 LDB: ============= START OF LOAD BALANCING ============== 46099.5 LDB: ============== END OF LOAD BALANCING =============== 46099.5 LDB: =============== DONE WITH MIGRATION ================ 46099.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46099.8 LDB: Largest compute 145 load 0.043300 is 14.4% of average load 0.299959 LDB: Average compute 0.010223 is 3.4% of average load 0.299959 LDB: TIME 46099.8 LOAD: AVG 0.299959 MAX 0.32206 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46099.8 LOAD: AVG 0.299959 MAX 0.32206 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46099.8 LOAD: AVG 0.299959 MAX 0.316295 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46099.8 LDB: =============== DONE WITH MIGRATION ================ 46099.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47909000 343.735 0.408192 574.953 0.408192 12.4704 169.049 574.953 169.049 -78.0349 GPRESSURE: 47909000 197.209 24.3827 537.132 48.1109 71.166 32.6858 603.024 218.462 25.5908 PRESSAVG: 47909000 -71.3168 8.07053 1.33732 8.07053 119.314 -7.2772 1.33732 -7.2772 5.82846 GPRESSAVG: 47909000 -69.2596 7.32903 1.12721 11.0972 117.827 -7.26653 2.63828 -8.17181 6.13913 TIMING: 47909000 CPU: 46100.1, 0.0084552/step Wall: 46100.1, 0.0084552/step, 4.91106 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47909000 1884.0531 10442.1607 6878.1594 82.0629 -67817.9358 -555.5044 0.0000 0.0000 21922.1592 -27164.8448 309.8410 -49087.0040 -26994.7382 310.8915 92.7235 97.9886 310783.5472 17.9418 18.2357 PRESSURE: 47909500 -63.8629 87.7785 -135.09 87.7785 -88.344 -241.716 -135.09 -241.716 235.394 GPRESSURE: 47909500 -146.193 80.1973 88.9221 -138.951 22.1037 -87.2532 -170.465 -150.985 243.59 PRESSAVG: 47909500 -26.704 -42.1046 -35.3725 -42.1046 3.73153 -74.9492 -35.3725 -74.9492 13.4307 GPRESSAVG: 47909500 -27.1459 -40.6988 -36.3702 -41.3464 3.69436 -72.8219 -36.7495 -73.6552 13.1336 TIMING: 47909500 CPU: 46104.3, 0.00840154/step Wall: 46104.3, 0.00840154/step, 4.87873 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47909500 1866.5495 10299.4040 6872.1484 84.9362 -67629.2317 -559.1799 0.0000 0.0000 21794.5932 -27270.7802 308.0380 -49065.3735 -27100.9614 309.8075 27.7292 39.8336 311491.6316 -3.1806 -3.4393 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 125.142 -102.639 -18.8084 -102.639 392.484 -147.523 -18.8084 -147.523 -125.498 GPRESSURE: 47910000 224.173 -145.496 0.649875 -82.942 407.87 -138.605 -32.7277 -100.638 -179.788 PRESSAVG: 47910000 27.3341 -94.3053 -54.031 -94.3053 36.7578 7.21122 -54.031 7.21122 -23.5525 GPRESSAVG: 47910000 28.8265 -93.5228 -54.9107 -95.9095 33.9913 5.73869 -53.3073 7.67651 -22.8694 TIMING: 47910000 CPU: 46108.5, 0.00846636/step Wall: 46108.5, 0.00846636/step, 4.91519 hours remaining, 3875.628906 MB of memory 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 1941.9820 10270.1493 6877.0005 83.7120 -67736.3964 -588.0798 0.0000 0.0000 21861.3859 -27290.2466 308.9820 -49151.6325 -27136.1072 309.5761 130.7096 150.7516 312075.6513 13.5131 13.3162 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47910000 LDB: ============= START OF LOAD BALANCING ============== 46113 LDB: ============== END OF LOAD BALANCING =============== 46113 LDB: =============== DONE WITH MIGRATION ================ 46113 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46113.4 LDB: Largest compute 145 load 0.045896 is 15.3% of average load 0.299473 LDB: Average compute 0.010225 is 3.4% of average load 0.299473 LDB: TIME 46113.4 LOAD: AVG 0.299473 MAX 0.330269 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46113.4 LOAD: AVG 0.299473 MAX 0.330269 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46113.4 LOAD: AVG 0.299473 MAX 0.315925 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46113.4 LDB: =============== DONE WITH MIGRATION ================ 46113.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47910500 -448.201 -38.4806 102.722 -38.4806 -272.53 309.474 102.722 309.474 100.294 GPRESSURE: 47910500 -352.839 -250.301 65.176 245.561 -280.042 288.586 215.027 181.558 85.7073 PRESSAVG: 47910500 -8.84259 -11.8419 -21.367 -11.8419 20.5629 23.4304 -21.367 23.4304 -22.236 GPRESSAVG: 47910500 -7.77348 -12.1828 -21.9779 -12.0037 22.1852 23.8231 -21.214 24.041 -22.5636 TIMING: 47910500 CPU: 46112.8, 0.0085642/step Wall: 46112.8, 0.00856419/step, 4.9708 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47910500 1884.6668 10293.5483 6866.9478 79.9311 -67955.6034 -472.5936 0.0000 0.0000 21858.4730 -27444.6301 308.9408 -49303.1031 -27267.3185 308.9071 -206.8124 -182.3912 312115.6773 -3.5052 -2.7173 PRESSURE: 47911000 -497.525 -121.854 -124.159 -121.854 -31.833 9.37006 -124.159 9.37006 156.175 GPRESSURE: 47911000 -221.742 -148.32 -184.95 -122.75 -45.9326 57.844 -68.39 -158.777 -28.3175 PRESSAVG: 47911000 11.3101 10.1938 -8.76088 10.1938 -30.801 -10.9183 -8.76088 -10.9183 -19.4456 GPRESSAVG: 47911000 11.8045 9.41876 -6.98665 9.64825 -31.239 -10.1459 -9.43661 -11.142 -17.5643 TIMING: 47911000 CPU: 46117, 0.00845405/step Wall: 46117, 0.00845405/step, 4.9057 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47911000 1873.9211 10237.0157 6878.7550 77.7196 -68034.3973 -553.3194 0.0000 0.0000 21831.2212 -27689.0842 308.5557 -49520.3053 -27515.7161 308.3723 -124.3944 -98.6640 311653.4332 -12.9788 -12.3329 PRESSURE: 47911500 298.489 -159.018 -69.9762 -159.018 -362.316 -35.5516 -69.9762 -35.5516 -9.38016 GPRESSURE: 47911500 221.107 -35.6155 -159.912 2.51542 -232.347 94.8355 8.05021 88.5433 17.1124 PRESSAVG: 47911500 -71.063 -1.40847 90.2376 -1.40847 -13.3491 17.6483 90.2376 17.6483 -24.051 GPRESSAVG: 47911500 -70.5374 -1.54056 90.0215 -1.96467 -14.4516 17.9903 90.8016 16.9849 -21.6551 TIMING: 47911500 CPU: 46121.2, 0.00844417/step Wall: 46121.2, 0.00844417/step, 4.89879 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47911500 1818.3983 10329.8924 6874.8830 87.2798 -67900.4004 -513.6038 0.0000 0.0000 21855.3556 -27448.1950 308.8968 -49303.5506 -27272.6560 308.6029 -24.4023 1.9575 311187.3060 -36.1544 -35.5480 LDB: ============= START OF LOAD BALANCING ============== 46126.6 LDB: ============== END OF LOAD BALANCING =============== 46126.6 LDB: =============== DONE WITH MIGRATION ================ 46126.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46126.9 LDB: Largest compute 145 load 0.046469 is 15.5% of average load 0.300222 LDB: Average compute 0.010240 is 3.4% of average load 0.300222 LDB: TIME 46126.9 LOAD: AVG 0.300222 MAX 0.319946 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46126.9 LOAD: AVG 0.300222 MAX 0.319946 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46126.9 LOAD: AVG 0.300222 MAX 0.316216 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46126.9 LDB: =============== DONE WITH MIGRATION ================ 46126.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47912000 -23.4835 -372.626 321.645 -372.626 187.427 95.8862 321.645 95.8862 1.37816 GPRESSURE: 47912000 59.6499 -526.115 281.254 -330.932 109.842 104.019 160.574 88.6171 53.8188 PRESSAVG: 47912000 -27.0363 39.6949 0.782894 39.6949 4.89572 24.7496 0.782894 24.7496 -4.32239 GPRESSAVG: 47912000 -25.4469 40.5324 -0.349324 41.1709 5.02576 21.215 -1.01541 22.9251 -3.09284 TIMING: 47912000 CPU: 46125.5, 0.00844764/step Wall: 46125.5, 0.00844764/step, 4.89963 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47912000 1831.0430 10215.2497 6939.2386 80.4086 -67630.7764 -857.0244 0.0000 0.0000 21939.8443 -27482.0165 310.0909 -49421.8608 -27306.5243 308.6596 55.1072 74.4369 310760.4060 -8.8210 -7.8380 PRESSURE: 47912500 -183.413 -225.108 -125.923 -225.108 -54.958 -170.314 -125.923 -170.314 -444.256 GPRESSURE: 47912500 -190.644 -65.4975 -213.351 -228.741 84.3249 -249.188 -36.2115 -74.9 -477.685 PRESSAVG: 47912500 -15.4978 -4.12292 44.5392 -4.12292 47.2416 28.6906 44.5392 28.6906 40.6977 GPRESSAVG: 47912500 -16.5468 -4.05264 45.5837 -6.04139 47.3865 27.6946 42.9141 27.5638 40.6185 TIMING: 47912500 CPU: 46129.7, 0.00847623/step Wall: 46129.7, 0.00847623/step, 4.91504 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47912500 1915.5894 10427.0092 6898.3712 83.5311 -67898.2051 -550.2182 0.0000 0.0000 22011.2886 -27112.6338 311.1007 -49123.9224 -26943.2653 310.1944 -227.5425 -194.6680 309851.4242 24.1472 23.8194 PRESSURE: 47913000 63.4455 191.556 308.576 191.556 -446.555 -113.121 308.576 -113.121 464.714 GPRESSURE: 47913000 -41.8611 250.242 109.194 227.095 -362.573 16.242 327.642 -26.5651 491.671 PRESSAVG: 47913000 -7.65441 9.11419 79.7688 9.11419 -33.486 10.8055 79.7688 10.8055 13.4164 GPRESSAVG: 47913000 -6.57044 8.50689 80.7624 11.9975 -34.922 10.9932 80.9027 11.6638 13.6343 TIMING: 47913000 CPU: 46133.9, 0.00850074/step Wall: 46133.9, 0.00850074/step, 4.92807 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47913000 1882.8771 10349.2641 6880.6901 74.9831 -67470.3064 -978.7853 0.0000 0.0000 22105.2500 -27156.0273 312.4287 -49261.2773 -26981.6731 311.0376 27.2014 29.0787 311257.8678 -9.2413 -9.2860 PRESSURE: 47913500 232.007 66.0828 -192.754 66.0828 331.981 -83.417 -192.754 -83.417 153.923 GPRESSURE: 47913500 273.002 -105.65 -257.607 99.3821 340.826 -23.6822 -130.738 -155.235 142.747 PRESSAVG: 47913500 29.4868 -38.9754 12.6129 -38.9754 5.74001 22.6443 12.6129 22.6443 10.5647 GPRESSAVG: 47913500 29.5009 -38.6161 11.7713 -39.8192 4.35817 21.9817 11.0777 22.9697 9.4439 TIMING: 47913500 CPU: 46138.2, 0.00850586/step Wall: 46138.2, 0.00850586/step, 4.92986 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47913500 1838.7217 10372.6168 6906.6313 80.9703 -67710.9639 -654.6836 0.0000 0.0000 21729.3629 -27437.3445 307.1160 -49166.7074 -27268.2374 309.4458 239.3037 252.1918 311512.8998 15.2639 14.4343 LDB: ============= START OF LOAD BALANCING ============== 46140.2 LDB: ============== END OF LOAD BALANCING =============== 46140.2 LDB: =============== DONE WITH MIGRATION ================ 46140.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46140.5 LDB: Largest compute 89 load 0.043511 is 14.5% of average load 0.299590 LDB: Average compute 0.010213 is 3.4% of average load 0.299590 LDB: TIME 46140.5 LOAD: AVG 0.29959 MAX 0.320033 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46140.5 LOAD: AVG 0.29959 MAX 0.320033 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46140.5 LOAD: AVG 0.29959 MAX 0.315828 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46140.5 LDB: =============== DONE WITH MIGRATION ================ 46140.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47914000 226.888 -250.188 -7.50863 -250.188 232.615 6.87574 -7.50863 6.87574 -102.523 GPRESSURE: 47914000 345.884 -445.648 141.497 -399.636 157.742 37.562 -54.0632 122.201 -119.571 PRESSAVG: 47914000 31.3851 -51.266 11.0873 -51.266 1.93886 -17.2907 11.0873 -17.2907 13.4775 GPRESSAVG: 47914000 30.2403 -53.301 10.4006 -52.9909 3.29153 -18.6313 11.1554 -16.9789 12.9709 TIMING: 47914000 CPU: 46142.4, 0.0084674/step Wall: 46142.4, 0.0084674/step, 4.90639 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47914000 1859.8808 10379.8330 6876.7904 88.6248 -67997.6626 -492.1223 0.0000 0.0000 21973.9576 -27310.6983 310.5731 -49284.6559 -27144.4706 309.1678 118.9931 128.0182 311162.3984 15.6005 15.5009 PRESSURE: 47914500 366.786 400.276 -212.82 400.276 100.852 -532.615 -212.82 -532.615 661.036 GPRESSURE: 47914500 479.139 381.099 1.39571 424.849 71.9477 -400.381 -281.646 -307.211 615.939 PRESSAVG: 47914500 37.8744 41.5375 -22.1006 41.5375 -16.1609 -25.787 -22.1006 -25.787 26.8207 GPRESSAVG: 47914500 39.2388 42.3705 -22.9779 42.7681 -17.04 -26.5772 -23.6929 -23.4252 24.7271 TIMING: 47914500 CPU: 46146.7, 0.00846367/step Wall: 46146.7, 0.00846367/step, 4.90305 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47914500 1867.4572 10318.3287 6906.9810 73.4327 -67991.7513 -440.4475 0.0000 0.0000 21884.1348 -27381.8644 309.3035 -49265.9992 -27214.1626 309.3246 376.2247 389.0087 310322.7130 16.1781 15.6420 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 -16.366 187.16 132.234 187.16 141.241 158.998 132.234 158.998 281.873 GPRESSURE: 47915000 67.1139 -135.232 36.3119 59.091 5.53191 134.547 129.402 183.584 408.473 PRESSAVG: 47915000 21.1602 39.9799 51.413 39.9799 -39.2271 -36.7183 51.413 -36.7183 50.093 GPRESSAVG: 47915000 19.6041 38.0121 49.9796 39.539 -40.4354 -35.5538 52.3783 -37.6427 50.3409 TIMING: 47915000 CPU: 46150.9, 0.008463/step Wall: 46150.9, 0.008463/step, 4.90149 hours remaining, 3875.628906 MB of memory 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 1801.3428 10399.2007 6861.5925 78.3263 -67687.4132 -738.0377 0.0000 0.0000 22039.5207 -27245.4679 311.4997 -49284.9886 -27075.4494 309.8903 135.5829 160.3730 311728.3480 10.6754 9.8365 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47915000 LDB: ============= START OF LOAD BALANCING ============== 46153.7 LDB: ============== END OF LOAD BALANCING =============== 46153.7 LDB: =============== DONE WITH MIGRATION ================ 46153.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46154 LDB: Largest compute 145 load 0.043690 is 14.6% of average load 0.299282 LDB: Average compute 0.010239 is 3.4% of average load 0.299282 LDB: TIME 46154 LOAD: AVG 0.299282 MAX 0.324018 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46154 LOAD: AVG 0.299282 MAX 0.324018 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46154.1 LOAD: AVG 0.299282 MAX 0.315624 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46154.1 LDB: =============== DONE WITH MIGRATION ================ 46154.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47915500 187.096 128.146 16.1641 128.146 368.236 70.6833 16.1641 70.6833 -304.487 GPRESSURE: 47915500 176.241 198.095 -24.0275 377.041 374.607 -136.061 17.7597 294.449 -223.79 PRESSAVG: 47915500 59.7956 83.3506 36.3119 83.3506 38.9597 19.8485 36.3119 19.8485 6.79337 GPRESSAVG: 47915500 58.4577 85.1365 35.3669 85.459 39.2841 21.0932 36.1006 19.8316 5.45836 TIMING: 47915500 CPU: 46155.1, 0.00847017/step Wall: 46155.1, 0.00847017/step, 4.90447 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47915500 1897.4562 10386.7849 6954.0709 77.1807 -67892.6578 -547.6089 0.0000 0.0000 21870.1119 -27254.6621 309.1053 -49124.7740 -27090.3544 310.9705 83.6150 109.0196 309950.7306 35.1829 34.4000 PRESSURE: 47916000 102.78 168.291 638.346 168.291 -650.948 -11.8603 638.346 -11.8603 -832.841 GPRESSURE: 47916000 -97.3875 219.716 566.196 100.742 -392.739 202.026 617.974 -77.0577 -810.158 PRESSAVG: 47916000 32.8017 -46.8353 -92.2596 -46.8353 13.7866 39.2617 -92.2596 39.2617 -1.66248 GPRESSAVG: 47916000 32.3008 -47.4168 -91.1683 -46.846 13.4978 37.7551 -91.5875 40.9942 -1.58301 TIMING: 47916000 CPU: 46159.3, 0.00840835/step Wall: 46159.3, 0.00840835/step, 4.8675 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47916000 1856.3044 10343.4096 6973.6418 86.5435 -67921.7469 -642.8768 0.0000 0.0000 21924.4177 -27380.3068 309.8729 -49304.7245 -27202.3194 309.4573 -460.3366 -433.4283 310579.5581 14.9753 14.7386 PRESSURE: 47916500 -422.043 -17.9529 132.958 -17.9529 -12.1733 256.827 132.958 256.827 -890.352 GPRESSURE: 47916500 -348.275 -228.119 -75.899 -8.91315 82.7082 424.534 196.986 -102.368 -984.95 PRESSAVG: 47916500 -22.8554 -11.9848 -69.1717 -11.9848 3.02925 69.5227 -69.1717 69.5227 2.53657 GPRESSAVG: 47916500 -22.2901 -13.5957 -70.5901 -13.2985 2.92614 71.6408 -69.1342 66.5246 3.77563 TIMING: 47916500 CPU: 46163.6, 0.00845597/step Wall: 46163.6, 0.00845597/step, 4.89389 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47916500 1901.0342 10423.4907 6921.5923 103.6528 -67897.0943 -560.4496 0.0000 0.0000 22097.6748 -27010.0990 312.3216 -49107.7739 -26833.1854 310.3375 -441.5227 -416.8391 311108.0170 -5.7632 -5.1961 LDB: ============= START OF LOAD BALANCING ============== 46167.2 LDB: ============== END OF LOAD BALANCING =============== 46167.2 LDB: =============== DONE WITH MIGRATION ================ 46167.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46167.6 LDB: Largest compute 145 load 0.046020 is 15.4% of average load 0.299649 LDB: Average compute 0.010199 is 3.4% of average load 0.299649 LDB: TIME 46167.6 LOAD: AVG 0.299649 MAX 0.322783 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46167.6 LOAD: AVG 0.299649 MAX 0.322783 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46167.6 LOAD: AVG 0.299649 MAX 0.316116 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46167.6 LDB: =============== DONE WITH MIGRATION ================ 46167.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47917000 -108.762 -10.1923 201.575 -10.1923 -33.8985 496.43 201.575 496.43 511.417 GPRESSURE: 47917000 -159.36 -62.2003 259.858 113.637 -49.0281 647.123 13.8862 517.072 635.742 PRESSAVG: 47917000 -22.5906 -36.8572 8.03803 -36.8572 15.3922 1.21303 8.03803 1.21303 31.1108 GPRESSAVG: 47917000 -23.5119 -36.3316 7.96275 -33.8697 13.7207 1.53958 7.65953 -0.676285 32.8541 TIMING: 47917000 CPU: 46167.8, 0.00846636/step Wall: 46167.8, 0.00846636/step, 4.89873 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47917000 1823.0392 10296.4989 6948.6344 78.5473 -67830.9750 -607.8769 0.0000 0.0000 21982.4626 -27309.6694 310.6933 -49292.1321 -27138.3046 310.7562 122.9188 142.4515 311099.9288 7.9708 7.6877 PRESSURE: 47917500 -399.837 -197.258 -87.7591 -197.258 -563.693 59.6223 -87.7591 59.6223 573.782 GPRESSURE: 47917500 -398.455 47.0246 -24.7948 15.0991 -425.345 37.3454 51.2452 26.09 490.708 PRESSAVG: 47917500 5.82038 20.8697 -72.8959 20.8697 72.1075 45.7128 -72.8959 45.7128 39.925 GPRESSAVG: 47917500 5.35461 20.1911 -73.3742 20.7653 72.9874 45.6796 -72.4662 46.8037 38.1107 TIMING: 47917500 CPU: 46172, 0.0084372/step Wall: 46172, 0.0084372/step, 4.88069 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47917500 1886.2252 10479.8983 6946.7420 91.2769 -67736.3030 -806.5925 0.0000 0.0000 22030.0752 -27108.6779 311.3662 -49138.7531 -26939.3710 310.6858 -129.9160 -111.0310 310642.1754 39.2843 38.8176 PRESSURE: 47918000 -440.774 -156.483 -71.0134 -156.483 -314.747 311.959 -71.0134 311.959 -219.97 GPRESSURE: 47918000 -327.535 -125.173 -284.273 -293.558 -458.663 308.716 41.9194 335.403 -107.903 PRESSAVG: 47918000 -20.0883 39.6018 -110.594 39.6018 -12.6357 43.3435 -110.594 43.3435 0.459138 GPRESSAVG: 47918000 -17.7072 40.4649 -111.4 40.7567 -14.1998 42.4262 -109.684 41.3085 0.172522 TIMING: 47918000 CPU: 46176.2, 0.00845536/step Wall: 46176.2, 0.00845536/step, 4.89002 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47918000 1911.6625 10342.4562 6925.5476 103.7815 -67747.8347 -690.5908 0.0000 0.0000 22074.5406 -27080.4371 311.9947 -49154.9777 -26908.5525 310.9320 -325.1639 -298.0337 310349.1633 -10.7550 -10.5782 LDB: ============= START OF LOAD BALANCING ============== 46180.8 LDB: ============== END OF LOAD BALANCING =============== 46180.8 LDB: =============== DONE WITH MIGRATION ================ 46180.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46181.1 LDB: Largest compute 145 load 0.048169 is 16.1% of average load 0.299958 LDB: Average compute 0.010241 is 3.4% of average load 0.299958 LDB: TIME 46181.1 LOAD: AVG 0.299958 MAX 0.328096 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46181.1 LOAD: AVG 0.299958 MAX 0.328096 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46181.1 LOAD: AVG 0.299958 MAX 0.316053 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46181.1 LDB: =============== DONE WITH MIGRATION ================ 46181.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47918500 -26.1474 317.24 -513.63 317.24 -202.045 219.217 -513.63 219.217 -47.6456 GPRESSURE: 47918500 89.2947 169.997 -349.806 192.633 -267.831 361.055 -357.58 353.727 -69.7715 PRESSAVG: 47918500 15.007 61.6129 -19.8234 61.6129 22.4423 94.9931 -19.8234 94.9931 -2.61623 GPRESSAVG: 47918500 14.1599 62.939 -18.2003 61.7207 23.9303 94.266 -20.4961 98.1797 -3.32318 TIMING: 47918500 CPU: 46180.5, 0.00851819/step Wall: 46180.5, 0.00851819/step, 4.92517 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47918500 1882.3510 10469.0002 6972.1818 79.0251 -67713.8913 -738.8406 0.0000 0.0000 22040.5267 -27009.6472 311.5139 -49050.1739 -26840.4671 310.8553 -91.9460 -82.7694 310686.4634 11.6110 11.5890 PRESSURE: 47919000 -207.087 -247.429 289.088 -247.429 20.609 -120.242 289.088 -120.242 62.4065 GPRESSURE: 47919000 -74.3439 -249.796 168.331 -100.234 -29.3536 -63.6387 399.664 38.4829 -20.5848 PRESSAVG: 47919000 -20.5166 -19.6155 -42.402 -19.6155 -22.7645 24.2287 -42.402 24.2287 -10.7841 GPRESSAVG: 47919000 -18.6208 -19.3054 -42.4429 -19.2954 -23.3336 26.0657 -44.4735 23.3912 -12.1679 TIMING: 47919000 CPU: 46184.7, 0.00839462/step Wall: 46184.7, 0.00839462/step, 4.85256 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47919000 1868.1577 10455.8659 6876.9756 78.4657 -67664.7979 -712.9906 0.0000 0.0000 21817.2170 -27281.1065 308.3577 -49098.3234 -27112.8193 311.7114 -41.3570 -41.4274 311261.9656 -18.0217 -18.0408 PRESSURE: 47919500 141.979 -118.11 -108.511 -118.11 -61.7921 118.534 -108.511 118.534 204.386 GPRESSURE: 47919500 105.073 -303.431 10.5305 -110.953 -44.5532 76.4722 46.6085 -27.3572 310.065 PRESSAVG: 47919500 4.9977 -80.8915 -19.8168 -80.8915 1.19821 9.65858 -19.8168 9.65858 11.9157 GPRESSAVG: 47919500 4.70527 -81.4811 -20.8595 -81.3562 -0.602448 9.52626 -19.2127 7.7021 13.4348 TIMING: 47919500 CPU: 46188.9, 0.00844085/step Wall: 46188.9, 0.00844085/step, 4.87811 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47919500 1777.9434 10414.5919 6905.2053 83.9273 -67892.7492 -589.2831 0.0000 0.0000 22052.5064 -27247.8582 311.6832 -49300.3645 -27071.9821 310.0658 94.8578 123.5281 310497.4964 6.0372 5.8459 LDB: ============= START OF LOAD BALANCING ============== 46194.3 LDB: ============== END OF LOAD BALANCING =============== 46194.3 LDB: =============== DONE WITH MIGRATION ================ 46194.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46194.6 LDB: Largest compute 145 load 0.047414 is 15.8% of average load 0.300358 LDB: Average compute 0.010248 is 3.4% of average load 0.300358 LDB: TIME 46194.6 LOAD: AVG 0.300358 MAX 0.325937 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46194.6 LOAD: AVG 0.300358 MAX 0.325937 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46194.6 LOAD: AVG 0.300358 MAX 0.316469 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46194.6 LDB: =============== DONE WITH MIGRATION ================ 46194.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47920000 406.991 -436.109 278.272 -436.109 -250.143 225.503 278.272 225.503 -219.778 GPRESSURE: 47920000 244.721 -386.032 223.669 -299.345 -145.909 52.4909 -49.3886 157.249 -62.8301 PRESSAVG: 47920000 51.459 -25.6113 -79.1573 -25.6113 35.987 20.2856 -79.1573 20.2856 12.3934 GPRESSAVG: 47920000 50.4516 -25.4867 -79.9173 -26.018 35.9943 18.3088 -78.3144 21.3702 12.122 TIMING: 47920000 CPU: 46193.2, 0.0084885/step Wall: 46193.2, 0.0084885/step, 4.90447 hours remaining, 3875.628906 MB of memory 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 1859.0298 10260.4188 6912.7099 83.4317 -67881.4649 -601.5572 0.0000 0.0000 21821.4101 -27546.0218 308.4170 -49367.4319 -27386.3320 309.3345 -20.9766 11.9940 311414.9296 33.2798 32.8560 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47920000 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: 47920500 -475.286 133.179 -165.171 133.179 15.8846 142.215 -165.171 142.215 127.322 GPRESSURE: 47920500 -361.008 218.703 -90.0938 103.488 104.813 95.9391 -182.339 75.6694 51.1732 PRESSAVG: 47920500 5.51162 -16.6976 -42.3381 -16.6976 -51.5258 -19.6304 -42.3381 -19.6304 -28.3533 GPRESSAVG: 47920500 7.24876 -17.6235 -41.851 -17.1087 -52.1473 -19.7461 -41.9842 -18.7495 -28.6461 TIMING: 47920500 CPU: 46197.4, 0.00854542/step Wall: 46197.4, 0.00854542/step, 4.93617 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47920500 1871.0519 10259.1744 6928.0853 89.5691 -67485.5889 -581.8588 0.0000 0.0000 21906.2731 -27013.2938 309.6164 -48919.5669 -26847.7451 308.9170 -110.6932 -68.3404 311889.8014 -24.7891 -24.5149 PRESSURE: 47921000 -138.48 123.623 -127.967 123.623 205.034 510.646 -127.967 510.646 -33.8436 GPRESSURE: 47921000 -82.2436 66.9712 -197.621 21.4729 -36.4145 545.435 -271.053 516.62 208.148 PRESSAVG: 47921000 69.9344 -29.3936 -27.7738 -29.3936 -35.2424 -21.7083 -27.7738 -21.7083 -25.5465 GPRESSAVG: 47921000 69.0473 -27.7626 -29.8117 -30.903 -36.0645 -21.6447 -25.728 -21.9654 -25.6503 TIMING: 47921000 CPU: 46201.6, 0.00839058/step Wall: 46201.6, 0.00839058/step, 4.84556 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47921000 1870.9525 10405.1784 6916.2625 83.0790 -67729.1518 -673.0490 0.0000 0.0000 21972.0360 -27154.6924 310.5459 -49126.7284 -26983.3990 310.5322 10.9037 29.8300 310644.6521 3.0485 2.4442 PRESSURE: 47921500 388.543 -425.567 -194.174 -425.567 113.184 388.668 -194.174 388.668 110.219 GPRESSURE: 47921500 338.498 -285.691 -97.7548 -155.919 -53.7281 412.101 -13.0504 317.08 355.845 PRESSAVG: 47921500 10.9677 -13.3528 -36.9346 -13.3528 -47.0147 -18.9751 -36.9346 -18.9751 10.3954 GPRESSAVG: 47921500 9.70928 -14.7027 -35.4902 -10.1931 -46.7504 -20.3204 -35.6619 -19.2643 9.82096 TIMING: 47921500 CPU: 46205.9, 0.0084504/step Wall: 46205.9, 0.0084504/step, 4.87893 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47921500 1857.4822 10407.9464 6935.2535 77.2978 -68045.8110 -433.1577 0.0000 0.0000 22024.5073 -27176.4816 311.2875 -49200.9889 -27012.6879 310.4020 203.9818 213.5384 310735.3361 -8.5505 -9.0734 LDB: ============= START OF LOAD BALANCING ============== 46207.8 LDB: ============== END OF LOAD BALANCING =============== 46207.8 LDB: =============== DONE WITH MIGRATION ================ 46207.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46208.2 LDB: Largest compute 145 load 0.045748 is 15.2% of average load 0.300825 LDB: Average compute 0.010263 is 3.4% of average load 0.300825 LDB: TIME 46208.2 LOAD: AVG 0.300825 MAX 0.333371 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46208.2 LOAD: AVG 0.300825 MAX 0.333371 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46208.2 LOAD: AVG 0.300825 MAX 0.316593 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46208.2 LDB: =============== DONE WITH MIGRATION ================ 46208.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47922000 -164.101 -192.614 -11.6021 -192.614 -463.122 3.70923 -11.6021 3.70923 930.501 GPRESSURE: 47922000 -91.7719 -199.276 48.3491 -139.812 -313.609 50.3328 176.011 -9.02284 736.843 PRESSAVG: 47922000 33.5119 41.3267 -59.3762 41.3267 -10.9895 -9.28757 -59.3762 -9.28757 17.9497 GPRESSAVG: 47922000 35.983 41.1682 -59.1055 39.8877 -10.9514 -9.73991 -62.4431 -9.45249 17.762 TIMING: 47922000 CPU: 46210.1, 0.00845501/step Wall: 46210.1, 0.00845501/step, 4.88042 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47922000 1864.4307 10309.7286 6888.1167 88.4326 -67882.9367 -497.9599 0.0000 0.0000 21963.3088 -27266.8792 310.4226 -49230.1881 -27097.0171 310.8282 101.0926 110.4875 310722.2085 13.4907 14.2645 PRESSURE: 47922500 -72.9342 356.376 -139.338 356.376 216.596 430.292 -139.338 430.292 -74.9846 GPRESSURE: 47922500 50.6776 271.76 38.469 309.727 246.707 334.643 50.5742 288.227 -64.2985 PRESSAVG: 47922500 10.0645 -4.13679 30.5935 -4.13679 32.8767 -15.2887 30.5935 -15.2887 -17.2552 GPRESSAVG: 47922500 9.89435 -4.49835 28.9056 -2.17299 33.8099 -15.9688 29.6644 -15.4057 -15.5016 TIMING: 47922500 CPU: 46214.3, 0.00842952/step Wall: 46214.3, 0.00842952/step, 4.86454 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47922500 1852.1844 10313.7267 6870.3115 87.2339 -68055.7911 -464.7400 0.0000 0.0000 21978.3729 -27418.7016 310.6355 -49397.0745 -27246.8724 310.8572 22.8925 77.6954 310670.6805 8.5620 9.4009 PRESSURE: 47923000 -153.596 -447.332 -180.777 -447.332 -105.472 118.598 -180.777 118.598 18.3067 GPRESSURE: 47923000 -216.844 -142.249 -78.6074 -563.516 3.50375 115.889 -110.018 -8.99576 -16.0977 PRESSAVG: 47923000 29.1268 -18.7071 -18.5342 -18.7071 5.09018 28.2876 -18.5342 28.2876 9.26951 GPRESSAVG: 47923000 29.5329 -17.6338 -19.5719 -15.661 5.52376 28.2033 -17.4448 28.0443 8.2013 TIMING: 47923000 CPU: 46218.6, 0.00854024/step Wall: 46218.6, 0.00854024/step, 4.92724 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47923000 1847.5403 10455.1553 6928.7754 85.5811 -67751.7106 -742.7809 0.0000 0.0000 21852.8825 -27324.5570 308.8618 -49177.4395 -27162.7747 310.0196 -80.2538 -76.4792 310256.8951 14.4955 14.4193 LDB: ============= START OF LOAD BALANCING ============== 46221.4 LDB: ============== END OF LOAD BALANCING =============== 46221.4 LDB: =============== DONE WITH MIGRATION ================ 46221.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46221.7 LDB: Largest compute 145 load 0.047108 is 15.6% of average load 0.301458 LDB: Average compute 0.010271 is 3.4% of average load 0.301458 LDB: TIME 46221.7 LOAD: AVG 0.301458 MAX 0.323842 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46221.7 LOAD: AVG 0.301458 MAX 0.323842 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46221.7 LOAD: AVG 0.301458 MAX 0.317827 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46221.7 LDB: =============== DONE WITH MIGRATION ================ 46221.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47923500 156.864 -43.2433 -182.8 -43.2433 -634.561 86.4833 -182.8 86.4833 -139.871 GPRESSURE: 47923500 167.395 -10.2077 -175.43 -181.108 -567.848 62.1211 -189.727 101.802 -151.373 PRESSAVG: 47923500 1.49369 -29.9772 -34.6315 -29.9772 -27.3504 1.51342 -34.6315 1.51342 31.2535 GPRESSAVG: 47923500 0.306109 -30.9715 -35.6242 -26.9111 -25.8488 3.9236 -36.8344 1.28854 32.8201 TIMING: 47923500 CPU: 46222.8, 0.00851917/step Wall: 46222.8, 0.00851917/step, 4.91391 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47923500 1864.3338 10460.5387 6870.5963 96.4768 -67651.0944 -947.7673 0.0000 0.0000 21981.3562 -27325.5599 310.6776 -49306.9161 -27146.7662 309.9317 -205.8560 -183.9422 311642.8174 1.7989 2.4258 PRESSURE: 47924000 -61.0506 327.064 -67.7232 327.064 234.099 -259.581 -67.7232 -259.581 -47.815 GPRESSURE: 47924000 120.433 117.272 -151.633 191.154 164.662 -189.606 90.6524 -297.061 -84.767 PRESSAVG: 47924000 -3.36726 12.0695 -36.7325 12.0695 -56.5329 22.4741 -36.7325 22.4741 15.7039 GPRESSAVG: 47924000 -2.63703 13.2701 -37.8373 10.17 -56.9197 21.7957 -37.148 23.2307 14.4521 TIMING: 47924000 CPU: 46227.1, 0.00848513/step Wall: 46227.1, 0.00848512/step, 4.89309 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47924000 1860.7755 10429.2357 6925.8888 77.3305 -68293.1583 -432.4829 0.0000 0.0000 22068.5113 -27363.8994 311.9095 -49432.4107 -27187.7276 310.7189 41.7444 66.7759 309729.0048 -14.7321 -15.0349 PRESSURE: 47924500 198.297 44.2464 306.859 44.2464 33.2738 -25.1244 306.859 -25.1244 468.601 GPRESSURE: 47924500 132.305 110.182 361.147 93.1676 114.09 202.089 353.268 -46.2595 501.327 PRESSAVG: 47924500 54.887 -8.72139 -4.57037 -8.72139 -63.3198 -20.6371 -4.57037 -20.6371 -6.87324 GPRESSAVG: 47924500 55.1174 -6.23592 -4.80448 -10.6848 -64.9032 -21.7307 -5.99822 -17.98 -6.0838 TIMING: 47924500 CPU: 46231.3, 0.00846357/step Wall: 46231.3, 0.00846357/step, 4.87949 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47924500 1908.6482 10339.9628 6868.5378 87.5741 -67804.6449 -590.0738 0.0000 0.0000 21879.8174 -27310.1785 309.2425 -49189.9958 -27140.9376 309.1610 233.3905 249.2406 311201.5886 -5.1020 -5.2899 LDB: ============= START OF LOAD BALANCING ============== 46235 LDB: ============== END OF LOAD BALANCING =============== 46235 LDB: =============== DONE WITH MIGRATION ================ 46235 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46235.3 LDB: Largest compute 145 load 0.045325 is 15.1% of average load 0.299368 LDB: Average compute 0.010214 is 3.4% of average load 0.299368 LDB: TIME 46235.3 LOAD: AVG 0.299368 MAX 0.328029 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46235.3 LOAD: AVG 0.299368 MAX 0.328029 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46235.3 LOAD: AVG 0.299368 MAX 0.315819 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46235.3 LDB: =============== DONE WITH MIGRATION ================ 46235.3 Info: useSync: 1 useProxySync: 0 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 479.03 478.209 -68.2843 478.209 490.724 -15.4512 -68.2843 -15.4512 299.673 GPRESSURE: 47925000 558.641 419.374 -91.7263 257.821 660.991 90.3898 -155.14 84.6122 223.04 PRESSAVG: 47925000 -83.3494 19.0916 47.3967 19.0916 0.627139 -7.20177 47.3967 -7.20177 10.2904 GPRESSAVG: 47925000 -82.6405 18.5492 44.8793 20.478 1.6033 -7.1846 48.3814 -10.3302 9.9223 TIMING: 47925000 CPU: 46235.6, 0.00849363/step Wall: 46235.6, 0.00849363/step, 4.89563 hours remaining, 3875.628906 MB of memory 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 1895.6500 10335.2533 6909.4015 79.6954 -68017.1086 -351.9564 0.0000 0.0000 22093.8152 -27055.2497 312.2671 -49149.0649 -26888.0960 310.6716 423.1423 480.8906 311413.7771 -24.1440 -23.7050 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47925000 PRESSURE: 47925500 382.997 294.941 305.781 294.941 49.2951 -94.6485 305.781 -94.6485 100.142 GPRESSURE: 47925500 429.163 -9.0708 233.566 117.791 127.894 -76.2158 291.96 -153.017 74.4004 PRESSAVG: 47925500 16.8682 -29.7591 -14.8373 -29.7591 -33.248 14.8077 -14.8373 14.8077 6.40409 GPRESSAVG: 47925500 18.6014 -27.656 -15.3572 -29.9206 -35.0309 18.4985 -15.9602 16.4483 5.06766 TIMING: 47925500 CPU: 46239.8, 0.00842084/step Wall: 46239.8, 0.00842083/step, 4.85251 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47925500 1894.6817 10523.2201 6921.8548 90.7558 -67951.3747 -482.9116 0.0000 0.0000 22029.3224 -26974.4516 311.3556 -49003.7739 -26803.8958 310.7410 177.4780 210.4860 310509.5321 -3.3252 -3.7873 PRESSURE: 47926000 -211.32 -242.379 59.6749 -242.379 -449.486 -223.273 59.6749 -223.273 -827.986 GPRESSURE: 47926000 -242.382 -184.528 166.872 -306.626 -376.008 -112.22 35.8491 47.9706 -758.82 PRESSAVG: 47926000 103.989 -26.2792 41.2723 -26.2792 -34.575 -38.3821 41.2723 -38.3821 8.08904 GPRESSAVG: 47926000 105.059 -26.966 38.9803 -24.9774 -33.8839 -39.6908 43.7781 -36.1469 8.27789 TIMING: 47926000 CPU: 46244, 0.00843411/step Wall: 46244, 0.00843411/step, 4.85898 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47926000 1904.9778 10382.2568 6874.2498 93.0285 -67854.6932 -674.9626 0.0000 0.0000 22023.3039 -27251.8391 311.2705 -49275.1429 -27065.9570 311.5105 -496.2641 -459.0701 312597.8257 25.8345 26.4842 LDB: ============= START OF LOAD BALANCING ============== 46248.5 LDB: ============== END OF LOAD BALANCING =============== 46248.5 LDB: =============== DONE WITH MIGRATION ================ 46248.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46248.8 LDB: Largest compute 89 load 0.043374 is 14.5% of average load 0.299298 LDB: Average compute 0.010210 is 3.4% of average load 0.299298 LDB: TIME 46248.8 LOAD: AVG 0.299298 MAX 0.322429 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46248.8 LOAD: AVG 0.299298 MAX 0.322429 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46248.8 LOAD: AVG 0.299298 MAX 0.314914 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46248.8 LDB: =============== DONE WITH MIGRATION ================ 46248.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47926500 -140.554 -97.0551 -280.196 -97.0551 -229.285 117.295 -280.196 117.295 384.426 GPRESSURE: 47926500 -204.211 -145.868 -86.58 -33.9236 -135.749 3.76514 -283.981 259.14 422.614 PRESSAVG: 47926500 55.919 -5.25769 -1.78541 -5.25769 -10.842 10.7132 -1.78541 10.7132 -25.356 GPRESSAVG: 47926500 55.4869 -4.65255 -0.0462097 -4.88959 -8.23974 10.0138 -1.21209 14.1621 -24.8361 TIMING: 47926500 CPU: 46248.2, 0.00842403/step Wall: 46248.2, 0.00842404/step, 4.85201 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47926500 1868.2834 10208.7447 6861.3285 83.6622 -67600.3017 -769.1501 0.0000 0.0000 21948.7928 -27398.6402 310.2174 -49347.4330 -27229.7442 309.9010 4.8624 27.5510 311456.9581 6.5737 7.4703 PRESSURE: 47927000 423.645 66.7603 -171.781 66.7603 532.153 118.176 -171.781 118.176 13.8727 GPRESSURE: 47927000 477.167 150.314 -145.527 -119.884 417.967 321.967 -34.7966 -56.5548 10.0144 PRESSAVG: 47927000 23.201 -41.1499 -52.9556 -41.1499 47.8443 29.3225 -52.9556 29.3225 -27.2899 GPRESSAVG: 47927000 23.6023 -39.1372 -53.03 -43.268 45.0453 30.489 -54.1661 28.1338 -26.5233 TIMING: 47927000 CPU: 46252.4, 0.00845563/step Wall: 46252.4, 0.00845563/step, 4.86903 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47927000 1881.5048 10287.7334 6932.9289 78.3030 -67922.9022 -689.7154 0.0000 0.0000 21950.4510 -27481.6965 310.2408 -49432.1475 -27313.0289 309.4265 323.2236 301.7158 310312.0532 14.5851 14.0414 PRESSURE: 47927500 78.4116 329.318 -175.405 329.318 -404.643 -46.6702 -175.405 -46.6702 27.8468 GPRESSURE: 47927500 108.36 270.191 -17.3544 415.879 -374.444 -62.4785 -111.718 24.8788 49.3758 PRESSAVG: 47927500 6.48185 19.2587 -2.28842 19.2587 -3.04336 -30.1394 -2.28842 -30.1394 -23.1602 GPRESSAVG: 47927500 5.61648 16.328 -4.65383 21.4502 -2.90699 -30.5382 -2.79364 -30.1388 -22.9754 TIMING: 47927500 CPU: 46256.6, 0.00844482/step Wall: 46256.6, 0.00844482/step, 4.86163 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47927500 1820.2794 10365.0248 6817.1070 93.1591 -67995.5658 -566.4352 0.0000 0.0000 22029.0481 -27437.3826 311.3517 -49466.4307 -27264.4070 309.3741 -99.4615 -72.2362 311159.7122 -6.5739 -6.7553 LDB: ============= START OF LOAD BALANCING ============== 46262 LDB: ============== END OF LOAD BALANCING =============== 46262 LDB: =============== DONE WITH MIGRATION ================ 46262 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46262.3 LDB: Largest compute 89 load 0.043727 is 14.5% of average load 0.301920 LDB: Average compute 0.010305 is 3.4% of average load 0.301920 LDB: TIME 46262.3 LOAD: AVG 0.30192 MAX 0.329171 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46262.3 LOAD: AVG 0.30192 MAX 0.329171 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46262.3 LOAD: AVG 0.30192 MAX 0.31817 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46262.3 LDB: =============== DONE WITH MIGRATION ================ 46262.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47928000 -281.35 380.373 -60.4996 380.373 -360.021 171.869 -60.4996 171.869 69.2052 GPRESSURE: 47928000 -215.675 272.315 -203.252 363.892 -300.491 160.464 -287.401 -81.2746 10.5035 PRESSAVG: 47928000 45.8893 55.7169 -61.42 55.7169 -71.2851 15.2677 -61.42 15.2677 -17.8417 GPRESSAVG: 47928000 46.5864 53.9571 -60.0836 53.7824 -73.4153 14.0877 -63.1026 15.3004 -17.6391 TIMING: 47928000 CPU: 46260.9, 0.00845279/step Wall: 46260.9, 0.00845279/step, 4.86505 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47928000 1868.5962 10259.7572 6935.7629 87.1963 -67749.2954 -706.8512 0.0000 0.0000 21786.9868 -27517.8472 307.9305 -49304.8340 -27347.4637 309.0705 -190.7222 -168.5542 310460.9592 -14.4125 -14.8227 PRESSURE: 47928500 -202.313 -17.1838 -120.703 -17.1838 -350.861 -340.873 -120.703 -340.873 -180.121 GPRESSURE: 47928500 -150.845 49.5538 157.798 21.756 -345.95 -218.936 78.7415 -118.103 -150.861 PRESSAVG: 47928500 -38.1677 41.7479 -20.4187 41.7479 -24.0025 20.0373 -20.4187 20.0373 6.84332 GPRESSAVG: 47928500 -38.8674 43.2704 -20.1479 42.7272 -22.2933 21.7519 -20.3815 19.645 8.01842 TIMING: 47928500 CPU: 46265.1, 0.00844687/step Wall: 46265.1, 0.00844687/step, 4.86047 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47928500 1914.0322 10399.9297 6961.9878 89.7741 -67483.3595 -782.6873 0.0000 0.0000 22064.5932 -26835.7298 311.8541 -48900.3230 -26660.2693 310.3464 -244.4316 -215.8853 311541.3238 -18.4423 -17.7141 PRESSURE: 47929000 383.709 -23.3332 -320.621 -23.3332 -801.639 78.734 -320.621 78.734 23.4119 GPRESSURE: 47929000 341.524 2.20651 -451.317 41.0585 -657.746 53.5035 -266.376 11.3794 -42.1584 PRESSAVG: 47929000 5.71292 82.7617 22.1481 82.7617 18.3344 28.2459 22.1481 28.2459 16.885 GPRESSAVG: 47929000 5.6271 83.926 24.4542 80.9421 17.7006 29.5105 22.7828 26.3346 15.6984 TIMING: 47929000 CPU: 46269.3, 0.00843241/step Wall: 46269.3, 0.00843241/step, 4.85098 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47929000 1848.3380 10374.4159 6874.0572 85.2647 -67937.6265 -570.7083 0.0000 0.0000 21992.4853 -27333.7737 310.8349 -49326.2590 -27154.0666 311.3083 -131.5061 -119.4602 311662.9972 13.6441 13.0087 PRESSURE: 47929500 -271.249 312.002 -323.863 312.002 31.3006 26.8912 -323.863 26.8912 62.1089 GPRESSURE: 47929500 -95.2296 343.512 -405.695 418.156 -151.628 23.5109 -291.625 -33.7667 102.823 PRESSAVG: 47929500 -64.2755 5.32303 -92.7015 5.32303 -4.05369 7.78082 -92.7015 7.78082 -28.3141 GPRESSAVG: 47929500 -65.3453 2.53976 -91.6421 4.74862 -5.19517 5.99788 -92.8801 10.4362 -27.8143 TIMING: 47929500 CPU: 46273.5, 0.00843803/step Wall: 46273.5, 0.00843803/step, 4.85304 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47929500 1885.3217 10408.1248 6854.2901 95.0221 -68204.5595 -416.1141 0.0000 0.0000 21998.0557 -27379.8592 310.9137 -49377.9149 -27208.7358 309.7886 -59.2800 -48.0116 310832.8052 -32.2144 -32.7849 LDB: ============= START OF LOAD BALANCING ============== 46275.5 LDB: ============== END OF LOAD BALANCING =============== 46275.5 LDB: =============== DONE WITH MIGRATION ================ 46275.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46275.8 LDB: Largest compute 3054 load 0.042308 is 14.1% of average load 0.299851 LDB: Average compute 0.010238 is 3.4% of average load 0.299851 LDB: TIME 46275.8 LOAD: AVG 0.299851 MAX 0.324552 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46275.8 LOAD: AVG 0.299851 MAX 0.324552 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46275.8 LOAD: AVG 0.299851 MAX 0.31554 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46275.8 LDB: =============== DONE WITH MIGRATION ================ 46275.8 Info: useSync: 1 useProxySync: 0 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 -613.859 84.7646 132.092 84.7646 229.425 135.325 132.092 135.325 -500.7 GPRESSURE: 47930000 -703.433 242.788 -14.0399 188.175 246.955 90.3271 113.987 -11.7498 -300.019 PRESSAVG: 47930000 18.5278 -12.3151 32.304 -12.3151 13.265 29.5041 32.304 29.5041 -14.4338 GPRESSAVG: 47930000 18.6706 -10.855 30.5352 -13.2788 12.855 28.8858 31.9852 29.9627 -15.2264 TIMING: 47930000 CPU: 46277.8, 0.00851355/step Wall: 46277.8, 0.00851355/step, 4.89529 hours remaining, 3875.628906 MB of memory 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 1905.5543 10410.3241 6897.5797 98.5355 -67717.7104 -751.5964 0.0000 0.0000 21869.0240 -27288.2893 309.0900 -49157.3132 -27121.2740 310.0602 -295.0446 -252.1657 309974.7514 5.7863 5.4331 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47930000 PRESSURE: 47930500 -164.451 -59.6646 131.354 -59.6646 -221.379 13.0081 131.354 13.0081 165.352 GPRESSURE: 47930500 -194.331 57.4668 176.269 3.52572 -32.8504 -107.167 49.9726 24.4275 150.702 PRESSAVG: 47930500 16.6062 -34.2263 44.7868 -34.2263 -1.30333 69.3468 44.7868 69.3468 17.8597 GPRESSAVG: 47930500 16.1713 -32.8588 44.7377 -34.4373 0.430543 70.0972 45.5369 68.9445 16.0086 TIMING: 47930500 CPU: 46282, 0.00849829/step Wall: 46282, 0.00849829/step, 4.88534 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47930500 1877.8413 10280.1136 6871.8079 92.3827 -67896.7407 -633.4135 0.0000 0.0000 22022.7457 -27385.2629 311.2626 -49408.0086 -27213.0450 310.9770 -73.4926 -25.4932 308818.1563 11.0542 10.8701 PRESSURE: 47931000 -229.37 -145.48 -160.417 -145.48 -1272.52 191.14 -160.417 191.14 -299.995 GPRESSURE: 47931000 -121.178 -30.8795 -245.332 -115.548 -1190.7 162.792 195.97 105.094 -396.193 PRESSAVG: 47931000 37.6619 -24.5227 -23.4306 -24.5227 -67.8113 66.0337 -23.4306 66.0337 -11.058 GPRESSAVG: 47931000 40.3048 -23.2234 -21.5981 -25.3242 -69.6036 67.5045 -23.4207 65.8398 -10.7416 TIMING: 47931000 CPU: 46286.3, 0.00847536/step Wall: 46286.3, 0.00847536/step, 4.87098 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47931000 1864.7762 10398.5202 6904.0740 91.7376 -67741.5858 -752.7751 0.0000 0.0000 22073.9272 -27161.3256 311.9860 -49235.2529 -26988.9159 310.5262 -600.6300 -569.3586 310697.0217 -13.7358 -13.3468 LDB: ============= START OF LOAD BALANCING ============== 46289.1 LDB: ============== END OF LOAD BALANCING =============== 46289.1 LDB: =============== DONE WITH MIGRATION ================ 46289.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46289.4 LDB: Largest compute 2961 load 0.044184 is 14.7% of average load 0.301264 LDB: Average compute 0.010283 is 3.4% of average load 0.301264 LDB: TIME 46289.4 LOAD: AVG 0.301264 MAX 0.322997 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46289.4 LOAD: AVG 0.301264 MAX 0.322997 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46289.4 LOAD: AVG 0.301264 MAX 0.317753 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46289.4 LDB: =============== DONE WITH MIGRATION ================ 46289.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47931500 444.285 -172.991 -80.7643 -172.991 -136.364 146.174 -80.7643 146.174 -323.624 GPRESSURE: 47931500 504.899 -189.169 -129.624 -61.8376 -103.43 94.4761 -103.042 313.995 -343.642 PRESSAVG: 47931500 48.4491 10.8022 44.7074 10.8022 3.84409 2.8574 44.7074 2.8574 -2.65727 GPRESSAVG: 47931500 47.8599 8.57292 43.9464 9.40491 3.02225 1.72415 47.3837 2.86935 -3.63757 TIMING: 47931500 CPU: 46290.5, 0.00845495/step Wall: 46290.5, 0.00845495/step, 4.85807 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47931500 1919.5054 10383.0492 6923.4431 80.9778 -67698.4578 -679.1559 0.0000 0.0000 22305.1902 -26765.4480 315.2546 -49070.6382 -26593.1185 312.1228 -5.2342 19.2754 309776.8743 16.5453 15.7482 PRESSURE: 47932000 523.452 135.778 96.8922 135.778 99.9066 30.7363 96.8922 30.7363 464.533 GPRESSURE: 47932000 574.908 69.3923 198.435 27.6879 162.588 149.68 -17.1595 160.623 409.263 PRESSAVG: 47932000 9.42864 20.6069 -0.716525 20.6069 -2.57561 64.5136 -0.716525 64.5136 1.90381 GPRESSAVG: 47932000 8.69726 20.1612 -1.10029 18.3536 -2.37733 64.6243 -0.806497 63.7969 1.76268 TIMING: 47932000 CPU: 46294.7, 0.0084916/step Wall: 46294.7, 0.0084916/step, 4.87795 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47932000 1842.0406 10463.6529 6910.4919 88.4367 -67776.0750 -649.4167 0.0000 0.0000 22052.0293 -27068.8403 311.6765 -49120.8696 -26895.2693 312.1912 362.6307 382.2528 309931.1222 2.9190 2.6942 PRESSURE: 47932500 -99.5258 156.654 174.037 156.654 -240.445 -210.682 174.037 -210.682 -266.489 GPRESSURE: 47932500 -225.749 44.9253 87.8335 -0.795113 -144.297 -303.531 147.188 164.012 -218.967 PRESSAVG: 47932500 43.8111 4.2694 16.3458 4.2694 -87.9248 36.5621 16.3458 36.5621 3.87338 GPRESSAVG: 47932500 43.8193 4.16147 15.8626 4.73167 -86.5116 34.2206 14.9466 37.1887 3.44228 TIMING: 47932500 CPU: 46299, 0.00844069/step Wall: 46299, 0.00844069/step, 4.84754 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47932500 1923.3356 10336.8712 6891.5208 82.1384 -67716.3969 -612.5693 0.0000 0.0000 21796.2188 -27298.8815 308.0610 -49095.1003 -27126.3800 310.2189 -202.1531 -196.3374 310198.4460 -13.4135 -13.0833 LDB: ============= START OF LOAD BALANCING ============== 46302.6 LDB: ============== END OF LOAD BALANCING =============== 46302.6 LDB: =============== DONE WITH MIGRATION ================ 46302.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46303 LDB: Largest compute 3258 load 0.042640 is 14.2% of average load 0.300393 LDB: Average compute 0.010266 is 3.4% of average load 0.300393 LDB: TIME 46303 LOAD: AVG 0.300393 MAX 0.322006 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46303 LOAD: AVG 0.300393 MAX 0.322006 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46303 LOAD: AVG 0.300393 MAX 0.31679 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46303 LDB: =============== DONE WITH MIGRATION ================ 46303 Info: useSync: 1 useProxySync: 0 PRESSURE: 47933000 -109.325 -219.559 -180.147 -219.559 -385.183 87.6051 -180.147 87.6051 -250.775 GPRESSURE: 47933000 -202.985 -203.362 -83.3332 47.859 -357.369 89.5324 -107.024 328.979 -110.591 PRESSAVG: 47933000 81.4561 33.7849 43.7655 33.7849 -51.6251 33.6119 43.7655 33.6119 -1.83759 GPRESSAVG: 47933000 79.826 36.4235 42.3985 35.5289 -48.99 33.9805 42.896 31.2451 -1.71878 TIMING: 47933000 CPU: 46303.2, 0.0084869/step Wall: 46303.2, 0.0084869/step, 4.8729 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47933000 1859.8270 10244.2025 6913.9613 72.9823 -67336.4664 -856.0196 0.0000 0.0000 21948.6671 -27152.8457 310.2156 -49101.5128 -26991.9187 310.3023 -248.4276 -223.6486 311371.7029 9.3311 9.7057 PRESSURE: 47933500 -133.565 -35.5255 -43.2282 -35.5255 218.662 -114.306 -43.2282 -114.306 87.5307 GPRESSURE: 47933500 -0.493284 -237.021 -31.6565 -23.5666 75.3061 -186.374 -46.2367 -76.3876 43.7155 PRESSAVG: 47933500 52.6985 14.3539 0.154462 14.3539 1.44835 -11.7521 0.154462 -11.7521 22.0857 GPRESSAVG: 47933500 53.5729 15.8568 1.71634 15.2146 -0.117332 -9.31496 1.44542 -10.7255 23.9163 TIMING: 47933500 CPU: 46307.4, 0.00843854/step Wall: 46307.4, 0.00843854/step, 4.84396 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47933500 1845.6323 10382.6861 6882.0475 80.4735 -67474.9749 -690.2394 0.0000 0.0000 21675.6057 -27298.7692 306.3562 -48974.3749 -27142.3616 309.0098 57.5428 39.5094 310937.8147 25.4108 25.7906 PRESSURE: 47934000 -688.693 23.0533 260.729 23.0533 -109.491 -95.9132 260.729 -95.9132 255.913 GPRESSURE: 47934000 -504.092 -136.369 220.37 92.2664 -44.3699 -61.7863 422.216 -107.356 78.2805 PRESSAVG: 47934000 -6.85317 -10.7394 -16.6112 -10.7394 5.38971 42.4912 -16.6112 42.4912 37.9523 GPRESSAVG: 47934000 -7.59693 -10.7609 -16.8888 -11.1921 7.76099 41.2985 -18.6878 41.0153 36.9366 TIMING: 47934000 CPU: 46311.7, 0.00846876/step Wall: 46311.7, 0.00846876/step, 4.86013 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47934000 1865.8709 10281.0369 6927.2393 74.5714 -67623.3633 -777.7636 0.0000 0.0000 21913.0510 -27339.3574 309.7122 -49252.4084 -27171.5062 309.0130 -180.7568 -156.7271 310866.8523 12.1629 12.3669 LDB: ============= START OF LOAD BALANCING ============== 46316.2 LDB: ============== END OF LOAD BALANCING =============== 46316.2 LDB: =============== DONE WITH MIGRATION ================ 46316.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46316.6 LDB: Largest compute 130 load 0.043843 is 14.6% of average load 0.299695 LDB: Average compute 0.010220 is 3.4% of average load 0.299695 LDB: TIME 46316.6 LOAD: AVG 0.299695 MAX 0.327439 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46316.6 LOAD: AVG 0.299695 MAX 0.327439 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46316.6 LOAD: AVG 0.299695 MAX 0.316151 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46316.6 LDB: =============== DONE WITH MIGRATION ================ 46316.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47934500 -147.898 -83.1758 -105.569 -83.1758 -449.807 177.833 -105.569 177.833 -94.3964 GPRESSURE: 47934500 -8.40779 -134.182 141.065 -15.5787 -430.189 326.417 -268.569 79.8414 -156.755 PRESSAVG: 47934500 14.7028 78.0208 -79.1183 78.0208 -15.9062 56.4096 -79.1183 56.4096 2.07913 GPRESSAVG: 47934500 15.0438 79.9813 -79.0521 76.5559 -17.7003 56.6936 -78.4295 56.1222 3.65758 TIMING: 47934500 CPU: 46316, 0.00858547/step Wall: 46316, 0.00858547/step, 4.92591 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47934500 1838.7377 10226.9123 6960.5719 78.1210 -67383.7275 -843.5434 0.0000 0.0000 21994.8190 -27128.1090 310.8679 -49122.9280 -26956.7979 310.2440 -230.7004 -198.4507 310997.5302 0.2919 0.3337 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 308.542 213.336 72.9872 213.336 -311.638 221.249 72.9872 221.249 -120.277 GPRESSURE: 47935000 273.058 287.446 92.3941 303.617 -214.692 385.853 162.317 -48.9247 -92.8736 PRESSAVG: 47935000 42.6616 71.0074 -22.4035 71.0074 -31.852 13.0225 -22.4035 13.0225 -17.9545 GPRESSAVG: 47935000 41.7942 69.8018 -22.8686 72.8404 -32.0228 13.1029 -22.3361 11.5325 -18.008 TIMING: 47935000 CPU: 46320.2, 0.00853578/step Wall: 46320.2, 0.00853578/step, 4.89622 hours remaining, 3875.628906 MB of memory 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 1856.7065 10483.1042 6885.9868 86.1472 -67589.4976 -725.7884 0.0000 0.0000 21891.2653 -27112.0759 309.4043 -49003.3412 -26938.0043 310.0821 -41.1244 -11.5027 310862.2667 -2.3816 -2.7455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47935000 PRESSURE: 47935500 -7.87579 -11.142 383.006 -11.142 -365.313 171.486 383.006 171.486 46.8592 GPRESSURE: 47935500 45.7617 -202.32 445.859 -144.301 -374.565 285.578 270.172 42.6808 105.871 PRESSAVG: 47935500 27.966 40.4231 12.4231 40.4231 7.64333 -34.3981 12.4231 -34.3981 -3.92905 GPRESSAVG: 47935500 28.9934 42.2673 11.7512 39.0376 10.173 -34.7381 10.9689 -34.0436 -6.10313 TIMING: 47935500 CPU: 46324.4, 0.00843206/step Wall: 46324.4, 0.00843206/step, 4.83555 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47935500 1807.9279 10314.7500 6936.2997 78.7612 -67587.0475 -762.4679 0.0000 0.0000 21984.2921 -27227.4846 310.7191 -49211.7766 -27055.5631 310.6059 -108.7766 -74.3109 310540.2601 10.5601 11.0211 LDB: ============= START OF LOAD BALANCING ============== 46329.8 LDB: ============== END OF LOAD BALANCING =============== 46329.8 LDB: =============== DONE WITH MIGRATION ================ 46329.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46330.1 LDB: Largest compute 145 load 0.045819 is 15.3% of average load 0.300346 LDB: Average compute 0.010247 is 3.4% of average load 0.300346 LDB: TIME 46330.1 LOAD: AVG 0.300346 MAX 0.324582 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46330.1 LOAD: AVG 0.300346 MAX 0.324582 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46330.1 LOAD: AVG 0.300346 MAX 0.316862 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46330.1 LDB: =============== DONE WITH MIGRATION ================ 46330.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47936000 -246.848 166.799 -383.894 166.799 -71.011 -12.1521 -383.894 -12.1521 -87.632 GPRESSURE: 47936000 -74.7298 -21.6315 -482.825 53.3219 -175.83 -15.9696 -344.579 -23.9499 -71.6384 PRESSAVG: 47936000 22.2547 48.7779 -116.468 48.7779 68.5075 24.2236 -116.468 24.2236 -40.1147 GPRESSAVG: 47936000 23.3947 46.682 -115.56 49.756 65.0351 25.592 -114.893 24.5337 -39.1958 TIMING: 47936000 CPU: 46328.7, 0.00847882/step Wall: 46328.7, 0.00847882/step, 4.86119 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47936000 1873.0430 10358.8022 6929.9393 77.8155 -67961.3717 -588.9432 0.0000 0.0000 22010.8780 -27299.8369 311.0949 -49310.7150 -27129.1172 310.6408 -135.1637 -107.3993 310882.6348 16.8825 16.4113 PRESSURE: 47936500 168.882 42.186 -289.064 42.186 -223.615 -175.916 -289.064 -175.916 -273.154 GPRESSURE: 47936500 112.126 100.38 -327.171 -166.23 -23.0353 -111.749 -331.496 -21.0717 -365.207 PRESSAVG: 47936500 -2.83125 82.7121 -88.6687 82.7121 4.01102 13.9112 -88.6687 13.9112 17.8701 GPRESSAVG: 47936500 -1.80139 83.4598 -87.4157 81.2575 5.1305 13.7276 -89.9161 12.4953 17.0893 TIMING: 47936500 CPU: 46332.9, 0.00847632/step Wall: 46332.9, 0.00847632/step, 4.85858 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47936500 1908.0098 10306.8668 6870.3102 94.1771 -67726.2504 -708.0774 0.0000 0.0000 22122.8960 -27132.0679 312.6781 -49254.9639 -26954.3615 310.8268 -109.2960 -92.0387 309837.8955 6.3500 6.8061 PRESSURE: 47937000 353.903 -170.443 -132.271 -170.443 673.554 187.351 -132.271 187.351 258.269 GPRESSURE: 47937000 345.781 -53.5165 -101.382 12.2611 569.295 75.7511 76.5766 -50.6403 358.767 PRESSAVG: 47937000 -40.9838 48.2877 10.7688 48.2877 12.9127 -12.8892 10.7688 -12.8892 -20.548 GPRESSAVG: 47937000 -39.9598 47.3477 12.129 50.2434 12.7943 -12.9016 10.9609 -12.9852 -18.7679 TIMING: 47937000 CPU: 46337.2, 0.00850651/step Wall: 46337.2, 0.00850651/step, 4.8747 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47937000 1835.2699 10444.8098 6923.7759 90.9202 -67901.7340 -553.7330 0.0000 0.0000 22081.6864 -27079.0048 312.0957 -49160.6912 -26913.3718 309.8284 428.5753 424.6145 310973.3556 -16.2064 -15.3112 PRESSURE: 47937500 82.7346 87.4428 147.541 87.4428 -343.443 31.0748 147.541 31.0748 -162.585 GPRESSURE: 47937500 64.5689 3.33555 169.733 105.916 -277.322 -85.1179 175.391 104.93 -155.782 PRESSAVG: 47937500 -27.8118 29.4653 -50.8505 29.4653 13.3121 -27.6486 -50.8505 -27.6486 -1.88135 GPRESSAVG: 47937500 -26.9638 30.5881 -51.7632 28.714 14.5426 -25.3399 -50.9399 -26.8611 -3.70836 TIMING: 47937500 CPU: 46341.4, 0.00846646/step Wall: 46341.4, 0.00846646/step, 4.85058 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47937500 1889.3918 10272.7549 6911.2828 82.4100 -67670.7232 -759.6403 0.0000 0.0000 21970.9437 -27303.5803 310.5305 -49274.5240 -27122.6664 310.9799 -141.0978 -122.8450 311693.9018 -5.4604 -5.3765 LDB: ============= START OF LOAD BALANCING ============== 46343.4 LDB: ============== END OF LOAD BALANCING =============== 46343.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46343.4 LDB: ============= START OF LOAD BALANCING ============== 46343.7 LDB: Largest compute 2961 load 0.043522 is 14.5% of average load 0.300400 LDB: Average compute 0.010229 is 3.4% of average load 0.300400 LDB: TIME 46343.7 LOAD: AVG 0.3004 MAX 0.324426 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46343.7 LOAD: AVG 0.3004 MAX 0.324426 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46343.7 LOAD: AVG 0.3004 MAX 0.316633 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46343.7 LDB: =============== DONE WITH MIGRATION ================ 46343.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47938000 -47.2331 163.515 105.472 163.515 -391.054 -65.578 105.472 -65.578 121.966 GPRESSURE: 47938000 29.1769 290.316 123.954 103.829 -293.57 -125.039 98.482 -22.9113 8.23063 PRESSAVG: 47938000 53.1093 8.08847 -83.068 8.08847 0.246715 -51.305 -83.068 -51.305 -2.8857 GPRESSAVG: 47938000 53.8545 7.81529 -82.9197 9.84451 0.99714 -52.646 -82.9583 -49.56 -2.56094 TIMING: 47938000 CPU: 46345.6, 0.00849103/step Wall: 46345.6, 0.00849103/step, 4.86348 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47938000 1890.5819 10344.7308 6885.8941 80.9945 -67508.3090 -793.0122 0.0000 0.0000 21856.4212 -27242.6987 308.9118 -49099.1199 -27071.5298 309.2094 -105.4404 -85.3873 311345.8307 16.8234 17.4302 PRESSURE: 47938500 242.556 -49.2802 -180.795 -49.2802 268.22 50.433 -180.795 50.433 140.927 GPRESSURE: 47938500 290.298 -3.28262 -280.47 -121.722 329.767 94.6768 -101.719 0.599248 116.313 PRESSAVG: 47938500 -40.9239 15.7982 -22.2082 15.7982 33.8623 -4.45404 -22.2082 -4.45404 -36.0249 GPRESSAVG: 47938500 -39.9415 14.7096 -24.0084 14.4855 33.3924 -3.41469 -21.0715 -3.55965 -35.0657 TIMING: 47938500 CPU: 46349.9, 0.00844642/step Wall: 46349.9, 0.00844642/step, 4.83675 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47938500 1795.2362 10439.9540 6910.3327 80.5989 -67728.7698 -552.9140 0.0000 0.0000 21717.1680 -27338.3940 306.9437 -49055.5621 -27165.9189 309.4378 217.2342 245.4595 311876.9114 -14.3622 -13.8716 PRESSURE: 47939000 -655.138 64.3371 83.8588 64.3371 -236.114 -11.0011 83.8588 -11.0011 -592.293 GPRESSURE: 47939000 -431.927 279.304 57.2567 159.386 -341.606 122.519 -34.908 -205.516 -638.735 PRESSAVG: 47939000 -1.3118 -2.91567 -46.6165 -2.91567 -12.5772 21.1946 -46.6165 21.1946 -18.5398 GPRESSAVG: 47939000 -1.75874 -2.21865 -46.0111 -2.71006 -12.5365 22.2038 -47.6931 18.7651 -19.1672 TIMING: 47939000 CPU: 46354.1, 0.0084483/step Wall: 46354.1, 0.0084483/step, 4.83665 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47939000 1826.5437 10356.7033 6883.6238 85.8240 -67651.0352 -714.1378 0.0000 0.0000 21916.2037 -27296.2745 309.7568 -49212.4782 -27119.5932 309.6396 -494.5153 -470.7562 311302.3046 -10.8096 -11.1541 LDB: ============= START OF LOAD BALANCING ============== 46356.9 LDB: ============== END OF LOAD BALANCING =============== 46356.9 LDB: =============== DONE WITH MIGRATION ================ 46356.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46357.2 LDB: Largest compute 145 load 0.043339 is 14.5% of average load 0.299379 LDB: Average compute 0.010238 is 3.4% of average load 0.299379 LDB: TIME 46357.2 LOAD: AVG 0.299379 MAX 0.32341 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46357.2 LOAD: AVG 0.299379 MAX 0.32341 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46357.2 LOAD: AVG 0.299379 MAX 0.31576 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46357.2 LDB: =============== DONE WITH MIGRATION ================ 46357.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47939500 -244.942 -243.289 115.994 -243.289 0.093524 -25.1477 115.994 -25.1477 805.982 GPRESSURE: 47939500 -15.9321 -213.041 210.548 -207.743 162.409 17.9002 221.331 101.001 502.708 PRESSAVG: 47939500 -4.53996 3.04887 -13.0679 3.04887 4.66791 38.9076 -13.0679 38.9076 3.05935 GPRESSAVG: 47939500 -4.35413 3.81882 -15.4422 2.06636 4.25404 40.8623 -14.1142 40.2385 1.63988 TIMING: 47939500 CPU: 46358.3, 0.00842549/step Wall: 46358.3, 0.00842549/step, 4.82242 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47939500 1858.2425 10304.0763 6861.6035 84.1984 -67794.2192 -589.4487 0.0000 0.0000 21855.1465 -27420.4007 308.8938 -49275.5472 -27244.4804 309.3821 187.0447 216.3949 309699.7881 1.0624 0.5133 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 -17.8378 -233.214 131.944 -233.214 -575.15 146.238 131.944 146.238 332.793 GPRESSURE: 47940000 -102.05 -154.87 130.302 -237.705 -467.889 169.306 197.511 107.158 440.967 PRESSAVG: 47940000 -36.3091 46.6018 23.8523 46.6018 3.61811 16.8811 23.8523 16.8811 9.12722 GPRESSAVG: 47940000 -36.1492 46.2875 23.8252 45.7927 4.47183 17.4112 23.4543 17.3975 9.69226 TIMING: 47940000 CPU: 46362.5, 0.00845329/step Wall: 46362.5, 0.00845329/step, 4.83716 hours remaining, 3875.628906 MB of memory 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 1866.8350 10356.2657 6959.0066 80.4963 -67914.5032 -726.7133 0.0000 0.0000 22020.9458 -27357.6671 311.2372 -49378.6129 -27181.4777 309.9756 -86.7316 -42.9908 310702.3646 -7.8546 -7.3284 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47940000 PRESSURE: 47940500 -102.134 -290.346 151.085 -290.346 -47.6128 -168.724 151.085 -168.724 17.7941 GPRESSURE: 47940500 -142.741 -401.447 82.9593 -156.776 -27.0451 -31.1938 312.075 -203.461 46.9675 PRESSAVG: 47940500 5.13494 37.4054 46.8045 37.4054 57.087 40.7145 46.8045 40.7145 18.0746 GPRESSAVG: 47940500 6.85312 39.8138 47.2418 35.3019 56.2848 40.2431 47.8773 41.4751 16.4836 TIMING: 47940500 CPU: 46366.8, 0.00844284/step Wall: 46366.8, 0.00844284/step, 4.83001 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47940500 1777.5197 10260.8057 6911.1176 88.3877 -67607.9121 -782.2788 0.0000 0.0000 21957.9910 -27394.3691 310.3474 -49352.3601 -27216.6437 310.0946 -43.9843 -40.9395 310186.3339 26.7655 26.5405 LDB: ============= START OF LOAD BALANCING ============== 46370.4 LDB: ============== END OF LOAD BALANCING =============== 46370.4 LDB: =============== DONE WITH MIGRATION ================ 46370.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46370.7 LDB: Largest compute 145 load 0.046548 is 15.5% of average load 0.301155 LDB: Average compute 0.010281 is 3.4% of average load 0.301155 LDB: TIME 46370.7 LOAD: AVG 0.301155 MAX 0.323165 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46370.8 LOAD: AVG 0.301155 MAX 0.323165 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46370.8 LOAD: AVG 0.301155 MAX 0.317646 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46370.8 LDB: =============== DONE WITH MIGRATION ================ 46370.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47941000 -129.416 -386.774 287.874 -386.774 103.366 92.2154 287.874 92.2154 -249.927 GPRESSURE: 47941000 -87.747 -372.27 282.48 -428.906 269.686 323.171 387.242 -138.027 -328.402 PRESSAVG: 47941000 57.703 46.2874 17.2793 46.2874 -18.5245 -75.3677 17.2793 -75.3677 -18.0643 GPRESSAVG: 47941000 57.0388 46.0705 18.4832 47.7749 -17.4573 -75.4976 18.5813 -75.953 -18.7153 TIMING: 47941000 CPU: 46371, 0.00844329/step Wall: 46371, 0.00844329/step, 4.82909 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47941000 1818.0987 10333.5885 6918.7880 84.7841 -67625.0408 -673.6916 0.0000 0.0000 21876.6881 -27266.7850 309.1983 -49143.4732 -27104.6528 309.5711 -91.9922 -48.8208 310787.4771 7.0381 6.9554 PRESSURE: 47941500 -127.041 45.7953 154.554 45.7953 53.0039 202.76 154.554 202.76 -154.639 GPRESSURE: 47941500 -11.8971 103.08 94.0519 133.609 -59.4589 260.995 151.104 545.715 -109.225 PRESSAVG: 47941500 4.93273 33.3498 42.5062 33.3498 9.27699 54.9477 42.5062 54.9477 11.6271 GPRESSAVG: 47941500 5.91327 34.7043 43.5578 34.7437 8.64306 56.6663 40.4108 56.8819 10.1432 TIMING: 47941500 CPU: 46375.2, 0.00848658/step Wall: 46375.2, 0.00848658/step, 4.85267 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47941500 1885.6893 10356.0293 6842.6645 87.4438 -67487.7576 -732.3134 0.0000 0.0000 21957.4774 -27090.7667 310.3401 -49048.2441 -26923.5445 310.3006 -76.2254 -60.1938 312950.6337 8.6123 8.2332 PRESSURE: 47942000 -51.9891 -374.226 -254.361 -374.226 -198.498 254.106 -254.361 254.106 -327.355 GPRESSURE: 47942000 -57.2404 -245.992 -247.085 -284.575 -218.721 240.047 -100.545 220.099 -243.798 PRESSAVG: 47942000 -7.35095 -45.5333 10.1958 -45.5333 62.7231 11.2078 10.1958 11.2078 20.8384 GPRESSAVG: 47942000 -6.31903 -45.844 8.98716 -45.1678 61.5388 12.3395 8.89414 11.3858 21.1435 TIMING: 47942000 CPU: 46379.4, 0.00843888/step Wall: 46379.4, 0.00843888/step, 4.82423 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47942000 1886.9074 10387.4829 6903.3176 68.2471 -67743.8250 -734.6563 0.0000 0.0000 21921.2855 -27311.2408 309.8286 -49232.5263 -27142.8675 310.8017 -192.6142 -173.2531 310972.3095 25.4035 25.4544 LDB: ============= START OF LOAD BALANCING ============== 46383.9 LDB: ============== END OF LOAD BALANCING =============== 46383.9 LDB: =============== DONE WITH MIGRATION ================ 46383.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46384.3 LDB: Largest compute 145 load 0.041808 is 13.9% of average load 0.300440 LDB: Average compute 0.010235 is 3.4% of average load 0.300440 LDB: TIME 46384.3 LOAD: AVG 0.30044 MAX 0.324903 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46384.3 LOAD: AVG 0.30044 MAX 0.324903 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46384.3 LOAD: AVG 0.30044 MAX 0.316027 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46384.3 LDB: =============== DONE WITH MIGRATION ================ 46384.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47942500 -586.957 149.239 -96.2641 149.239 -916.04 -22.8691 -96.2641 -22.8691 23.8728 GPRESSURE: 47942500 -584.37 381.268 -233.376 161.028 -809.912 -112.409 2.99512 -100.18 -17.4161 PRESSAVG: 47942500 18.7157 -27.0274 5.49745 -27.0274 -17.8003 -36.625 5.49745 -36.625 29.2912 GPRESSAVG: 47942500 19.7871 -25.8996 6.26469 -25.8336 -17.2299 -39.4043 4.31525 -36.8144 30.175 TIMING: 47942500 CPU: 46383.7, 0.00845766/step Wall: 46383.7, 0.00845766/step, 4.83379 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47942500 1880.7123 10433.1207 6892.6912 95.9500 -67794.4550 -643.4555 0.0000 0.0000 21821.3322 -27314.1041 308.4159 -49135.4363 -27138.0100 309.8217 -493.0413 -470.5662 311318.2264 10.0689 10.9107 PRESSURE: 47943000 -279.452 -226.584 183.11 -226.584 355.413 293.659 183.11 293.659 141.797 GPRESSURE: 47943000 -184.254 -311.41 175.566 -275.135 341.514 454.884 32.0413 80.2949 23.1572 PRESSAVG: 47943000 17.5235 -46.4362 7.97753 -46.4362 17.4579 3.06268 7.97753 3.06268 -12.2071 GPRESSAVG: 47943000 17.4954 -48.0472 9.51535 -47.3489 15.7198 2.20403 10.5959 4.4281 -10.59 TIMING: 47943000 CPU: 46387.9, 0.00842123/step Wall: 46387.9, 0.00842123/step, 4.8118 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47943000 1833.1980 10493.3591 6929.7353 87.0197 -67856.3818 -814.6553 0.0000 0.0000 21992.8942 -27334.8307 310.8407 -49327.7249 -27169.8031 310.4190 72.5861 60.1390 310284.0987 7.5914 7.5418 PRESSURE: 47943500 324.269 -121.043 -112.679 -121.043 -520.421 -12.6813 -112.679 -12.6813 248.683 GPRESSURE: 47943500 218.047 -32.8495 111.312 -13.5035 -376.429 -10.1844 -190.27 10.3324 298.641 PRESSAVG: 47943500 -56.9882 -77.1436 -21.5104 -77.1436 56.2558 30.0911 -21.5104 30.0911 11.3769 GPRESSAVG: 47943500 -57.3887 -78.0732 -23.2756 -73.5978 59.0752 29.2551 -22.7638 31.9031 9.87129 TIMING: 47943500 CPU: 46392.1, 0.00840445/step Wall: 46392.1, 0.00840445/step, 4.80104 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47943500 1860.4227 10448.7556 6853.2780 95.9297 -67946.3327 -501.2353 0.0000 0.0000 21955.8079 -27233.3741 310.3165 -49189.1820 -27057.4258 309.9374 17.5106 46.7530 311547.2321 3.5482 3.8526 LDB: ============= START OF LOAD BALANCING ============== 46397.4 LDB: ============== END OF LOAD BALANCING =============== 46397.4 LDB: =============== DONE WITH MIGRATION ================ 46397.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46397.7 LDB: Largest compute 2970 load 0.042942 is 14.4% of average load 0.297508 LDB: Average compute 0.010151 is 3.4% of average load 0.297508 LDB: TIME 46397.8 LOAD: AVG 0.297508 MAX 0.322506 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46397.8 LOAD: AVG 0.297508 MAX 0.322506 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46397.8 LOAD: AVG 0.297508 MAX 0.313745 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46397.8 LDB: =============== DONE WITH MIGRATION ================ 46397.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47944000 -153.266 -139.916 110.804 -139.916 -852.987 -18.9057 110.804 -18.9057 236.317 GPRESSURE: 47944000 -141.817 -137.533 108.511 -311.576 -707.964 -73.3941 156.647 30.9086 103.283 PRESSAVG: 47944000 51.6152 -22.8839 -12.6452 -22.8839 -70.7796 -38.6665 -12.6452 -38.6665 -4.59258 GPRESSAVG: 47944000 52.0363 -22.4751 -13.2442 -22.7634 -70.5784 -36.6901 -14.0573 -37.1213 -4.80701 TIMING: 47944000 CPU: 46396.3, 0.00843285/step Wall: 46396.3, 0.00843285/step, 4.81609 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47944000 1892.6922 10253.7041 6906.3889 88.1405 -67883.5234 -392.9460 0.0000 0.0000 21790.8996 -27344.6442 307.9858 -49135.5437 -27174.7070 310.2026 -256.6453 -248.8324 313065.2024 -7.9190 -7.7830 PRESSURE: 47944500 -180.737 115.798 326.871 115.798 -118.296 -181.835 326.871 -181.835 -26.9997 GPRESSURE: 47944500 -211.656 56.5426 458.27 -38.0475 -65.3928 -230.451 47.7554 -89.8785 -45.7407 PRESSAVG: 47944500 66.2639 44.1943 -20.211 44.1943 -96.1589 -33.2 -20.211 -33.2 -2.45035 GPRESSAVG: 47944500 64.7513 43.0111 -19.833 44.4522 -94.5496 -33.1348 -19.6521 -33.5484 -2.53398 TIMING: 47944500 CPU: 46400.5, 0.0084/step Wall: 46400.5, 0.0084/step, 4.79617 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47944500 1903.7987 10319.2989 6989.2439 91.0248 -67495.4719 -709.4156 0.0000 0.0000 21907.5544 -26993.9668 309.6345 -48901.5212 -26827.7723 310.0023 -108.6774 -107.5965 311761.5241 -10.7818 -10.7774 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 -339.099 38.8592 -283.901 38.8592 -276.303 42.88 -283.901 42.88 -538.828 GPRESSURE: 47945000 -261.548 -111.814 -184.591 -177.511 -248.194 77.967 -339.833 56.96 -526.764 PRESSAVG: 47945000 42.4374 -33.9428 8.93187 -33.9428 17.4789 0.916735 8.93187 0.916735 -8.19282 GPRESSAVG: 47945000 43.1674 -35.7434 9.12776 -34.4539 18.1206 1.24172 8.24484 1.03068 -11.2726 TIMING: 47945000 CPU: 46404.7, 0.00846991/step Wall: 46404.7, 0.00846992/step, 4.83491 hours remaining, 3875.628906 MB of memory 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 1923.0443 10411.7295 6895.9831 70.7055 -67379.9511 -948.5085 0.0000 0.0000 21853.8921 -27173.1052 308.8761 -49026.9973 -27010.6182 311.1503 -384.7434 -345.5022 310929.4159 17.2411 16.6718 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47945000 PRESSURE: 47945500 -627.075 489.967 93.7446 489.967 90.7297 -282.24 93.7446 -282.24 -76.3786 GPRESSURE: 47945500 -691.171 512.34 -65.3892 463.857 216.04 -326.874 271.527 -356.613 -90.4115 PRESSAVG: 47945500 -20.9674 -9.58999 -13.9129 -9.58999 15.954 15.4207 -13.9129 15.4207 -27.4832 GPRESSAVG: 47945500 -21.408 -8.8034 -12.6047 -10.4105 15.2507 15.49 -13.8964 16.3146 -27.1567 TIMING: 47945500 CPU: 46408.9, 0.00841477/step Wall: 46408.9, 0.00841477/step, 4.80226 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47945500 1824.4057 10400.4274 6890.4266 76.1852 -67538.5978 -659.0948 0.0000 0.0000 22016.0415 -26990.2063 311.1679 -49006.2478 -26824.3039 310.9025 -204.2414 -188.5140 310309.9675 -10.8322 -11.1047 LDB: ============= START OF LOAD BALANCING ============== 46410.9 LDB: ============== END OF LOAD BALANCING =============== 46410.9 LDB: =============== DONE WITH MIGRATION ================ 46410.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46411.3 LDB: Largest compute 2961 load 0.042286 is 14.1% of average load 0.299838 LDB: Average compute 0.010266 is 3.4% of average load 0.299838 LDB: TIME 46411.3 LOAD: AVG 0.299838 MAX 0.327359 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46411.3 LOAD: AVG 0.299838 MAX 0.327359 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46411.3 LOAD: AVG 0.299838 MAX 0.315847 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46411.3 LDB: =============== DONE WITH MIGRATION ================ 46411.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47946000 29.4375 443.188 273.56 443.188 251.315 161.826 273.56 161.826 447.618 GPRESSURE: 47946000 -5.1529 350.034 303.292 323.255 164.559 43.1216 285.875 -8.51754 576.86 PRESSAVG: 47946000 -32.0783 -53.6846 -33.1205 -53.6846 37.3455 2.90797 -33.1205 2.90797 -1.10267 GPRESSAVG: 47946000 -31.0298 -52.0443 -35.3663 -53.4183 37.7018 1.36904 -31.6922 2.75661 -1.17207 TIMING: 47946000 CPU: 46413.2, 0.00843105/step Wall: 46413.2, 0.00843105/step, 4.81038 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47946000 1876.1973 10425.8254 6914.4496 82.6946 -67903.5627 -514.7718 0.0000 0.0000 21854.5242 -27264.6435 308.8850 -49119.1677 -27088.9120 311.7832 242.7900 245.4218 311383.2701 1.3882 1.8333 PRESSURE: 47946500 375.948 223.066 -114.579 223.066 -440.03 -70.6081 -114.579 -70.6081 370.178 GPRESSURE: 47946500 227.373 206.973 -105.832 297.875 -186.955 -102.925 -139.889 -221.785 286.363 PRESSAVG: 47946500 21.8319 -73.8834 13.4922 -73.8834 -21.0102 57.0507 13.4922 57.0507 8.7404 GPRESSAVG: 47946500 22.2278 -76.8191 12.7392 -73.6758 -20.4578 55.6298 12.2834 57.6141 5.92358 TIMING: 47946500 CPU: 46417.3, 0.00838299/step Wall: 46417.3, 0.00838299/step, 4.7818 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47946500 1846.4923 10284.0920 6911.6726 88.9276 -67573.1342 -731.1379 0.0000 0.0000 21873.3909 -27299.6967 309.1517 -49173.0876 -27130.7138 310.4035 102.0320 108.9273 311523.7073 3.1874 2.5645 PRESSURE: 47947000 127.302 -147.748 301.771 -147.748 671.358 100.968 301.771 100.968 -32.6598 GPRESSURE: 47947000 187.567 -26.8982 224.803 -195.124 730.308 208.372 320.844 109.281 -63.684 PRESSAVG: 47947000 -31.978 -47.5295 43.7946 -47.5295 33.2666 -12.8844 43.7946 -12.8844 4.27131 GPRESSAVG: 47947000 -29.3209 -49.249 43.6386 -46.441 33.419 -12.9256 42.6845 -13.1704 3.69585 TIMING: 47947000 CPU: 46421.5, 0.00838835/step Wall: 46421.5, 0.00838835/step, 4.78369 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47947000 1853.2220 10412.3557 6911.5709 103.6714 -67981.8478 -496.9542 0.0000 0.0000 21838.8945 -27359.0874 308.6641 -49197.9819 -27194.9036 308.9794 255.3337 284.7301 310447.2427 1.8533 2.5980 LDB: ============= START OF LOAD BALANCING ============== 46424.3 LDB: ============== END OF LOAD BALANCING =============== 46424.3 LDB: =============== DONE WITH MIGRATION ================ 46424.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46424.7 LDB: Largest compute 130 load 0.043583 is 14.5% of average load 0.300348 LDB: Average compute 0.010224 is 3.4% of average load 0.300348 LDB: TIME 46424.7 LOAD: AVG 0.300348 MAX 0.328832 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46424.7 LOAD: AVG 0.300348 MAX 0.328832 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46424.7 LOAD: AVG 0.300348 MAX 0.316799 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46424.7 LDB: =============== DONE WITH MIGRATION ================ 46424.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47947500 -40.4868 292.216 50.3693 292.216 298.048 -18.6791 50.3693 -18.6791 -264.527 GPRESSURE: 47947500 -34.3557 382.147 63.4504 98.3339 395.827 234.356 -61.768 -38.3553 -260.723 PRESSAVG: 47947500 -20.1436 -14.477 -5.58844 -14.477 45.2038 -3.95759 -5.58844 -3.95759 5.48197 GPRESSAVG: 47947500 -22.0842 -14.2995 -4.18305 -14.1704 46.963 -2.32798 -4.94031 -6.69216 6.73071 TIMING: 47947500 CPU: 46425.7, 0.00840424/step Wall: 46425.7, 0.00840424/step, 4.79158 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47947500 1899.6692 10407.7011 6885.8800 84.3508 -67745.6699 -476.4090 0.0000 0.0000 21902.7273 -27041.7505 309.5663 -48944.4778 -26872.4367 310.4398 -2.3221 33.5830 312220.2920 10.1807 10.5365 PRESSURE: 47948000 95.8659 -87.625 -185.952 -87.625 -638.884 -113.709 -185.952 -113.709 -427.248 GPRESSURE: 47948000 161.297 -99.5 -171.332 43.9943 -600.099 53.381 -184.596 -218.946 -483.342 PRESSAVG: 47948000 55.1876 31.684 -31.9259 31.684 -33.5715 -16.1322 -31.9259 -16.1322 15.252 GPRESSAVG: 47948000 54.0928 31.0776 -32.3305 31.5552 -33.7295 -16.8171 -32.3773 -14.7618 15.3641 TIMING: 47948000 CPU: 46430, 0.00843985/step Wall: 46430, 0.00843985/step, 4.81072 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47948000 1889.6638 10367.7004 6973.7421 87.6653 -67330.7156 -879.2402 0.0000 0.0000 22034.8192 -26856.3650 311.4333 -48891.1842 -26672.4624 311.2461 -323.4223 -307.3811 312070.8021 12.2894 11.9091 PRESSURE: 47948500 591.278 -82.9796 -201.247 -82.9796 8.72237 -377.81 -201.247 -377.81 -304.146 GPRESSURE: 47948500 574.069 -75.1703 -215.219 81.2659 10.9077 -312.765 -354.173 -392.936 -255.318 PRESSAVG: 47948500 90.8266 -15.0712 -13.8028 -15.0712 -36.6123 7.44323 -13.8028 7.44323 29.1002 GPRESSAVG: 47948500 93.2047 -14.9474 -13.6651 -12.9925 -36.6348 7.17161 -16.456 8.10487 28.6123 TIMING: 47948500 CPU: 46434.2, 0.00844712/step Wall: 46434.2, 0.00844712/step, 4.81369 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47948500 1903.7109 10414.4218 6928.0063 82.2974 -68061.3138 -440.7683 0.0000 0.0000 22069.7859 -27103.8598 311.9275 -49173.6456 -26931.4395 311.8345 98.6181 109.8862 310654.4632 27.7715 28.3941 LDB: ============= START OF LOAD BALANCING ============== 46437.9 LDB: ============== END OF LOAD BALANCING =============== 46437.9 LDB: =============== DONE WITH MIGRATION ================ 46437.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46438.2 LDB: Largest compute 2862 load 0.045563 is 15.1% of average load 0.301059 LDB: Average compute 0.010244 is 3.4% of average load 0.301059 LDB: TIME 46438.2 LOAD: AVG 0.301059 MAX 0.324103 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46438.2 LOAD: AVG 0.301059 MAX 0.324103 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46438.2 LOAD: AVG 0.301059 MAX 0.317147 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46438.2 LDB: =============== DONE WITH MIGRATION ================ 46438.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47949000 619.337 -82.6438 -270.707 -82.6438 -453.65 65.4329 -270.707 65.4329 630.874 GPRESSURE: 47949000 443.85 -48.1172 -231.46 -250.024 -304.412 83.7867 -235.294 -69.0962 732.119 PRESSAVG: 47949000 81.1921 -5.08952 17.6159 -5.08952 -6.56059 -55.8375 17.6159 -55.8375 15.9694 GPRESSAVG: 47949000 80.9329 -4.43104 16.6807 -6.19879 -5.4827 -55.1959 18.526 -57.2279 16.326 TIMING: 47949000 CPU: 46438.4, 0.00846325/step Wall: 46438.4, 0.00846324/step, 4.8217 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47949000 1841.5270 10311.2633 6931.0636 91.1935 -67768.3106 -529.6396 0.0000 0.0000 21834.7509 -27288.1519 308.6056 -49122.9027 -27113.5975 309.5830 265.5205 290.5189 311821.6352 30.2003 30.5921 PRESSURE: 47949500 -228.382 -270.13 -123.06 -270.13 -573.071 -197.396 -123.06 -197.396 473.726 GPRESSURE: 47949500 -347.815 -201.761 -129.409 -404.011 -468.146 -61.9894 -49.9408 -225.772 508.203 PRESSAVG: 47949500 -25.7706 -44.4848 41.9953 -44.4848 83.0271 -29.0741 41.9953 -29.0741 17.3726 GPRESSAVG: 47949500 -25.9953 -43.9698 38.8583 -44.0272 84.3204 -29.9523 42.1651 -29.9247 17.6358 TIMING: 47949500 CPU: 46442.6, 0.00839784/step Wall: 46442.6, 0.00839784/step, 4.78327 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47949500 1855.7360 10414.9185 7003.5753 90.6082 -67546.4743 -809.4680 0.0000 0.0000 21943.6064 -27047.4980 310.1441 -48991.1043 -26877.6195 311.2101 -109.2425 -102.5859 311339.8324 24.8764 25.3203 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 -195.383 -118.927 -94.9618 -118.927 139.021 248.062 -94.9618 248.062 -39.3293 GPRESSURE: 47950000 -295.807 33.1782 -174.323 -134.672 195.713 290.164 90.7597 8.52511 5.29555 PRESSAVG: 47950000 11.7291 9.81404 -27.3298 9.81404 -17.2217 5.65084 -27.3298 5.65084 10.4736 GPRESSAVG: 47950000 11.2161 9.75626 -27.9024 10.796 -15.2842 5.46255 -25.2275 5.60217 10.1101 TIMING: 47950000 CPU: 46446.8, 0.00845613/step Wall: 46446.8, 0.00845613/step, 4.8153 hours remaining, 3875.628906 MB of memory 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 1815.1011 10356.7185 6908.9918 92.0946 -67580.6116 -818.8665 0.0000 0.0000 21887.7774 -27338.7946 309.3550 -49226.5720 -27165.6891 310.1859 -31.8972 -31.5994 311882.7559 1.6603 2.0140 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47950000 LDB: ============= START OF LOAD BALANCING ============== 46451.4 LDB: ============== END OF LOAD BALANCING =============== 46451.4 LDB: =============== DONE WITH MIGRATION ================ 46451.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46451.7 LDB: Largest compute 145 load 0.043054 is 14.3% of average load 0.300632 LDB: Average compute 0.010252 is 3.4% of average load 0.300632 LDB: TIME 46451.7 LOAD: AVG 0.300632 MAX 0.328958 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46451.7 LOAD: AVG 0.300632 MAX 0.328958 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46451.7 LOAD: AVG 0.300632 MAX 0.317163 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46451.7 LDB: =============== DONE WITH MIGRATION ================ 46451.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47950500 -111.618 -224.322 -213.482 -224.322 -73.9147 83.7509 -213.482 83.7509 257.423 GPRESSURE: 47950500 46.6565 -170.38 -127.661 -323.016 -199.896 179.84 -304.066 -71.0786 241.637 PRESSAVG: 47950500 -22.3503 17.5656 44.2413 17.5656 -40.6805 -11.1225 44.2413 -11.1225 20.336 GPRESSAVG: 47950500 -20.96 18.2395 44.3828 17.256 -43.7091 -9.97738 43.5763 -14.4144 20.5023 TIMING: 47950500 CPU: 46451.1, 0.00849375/step Wall: 46451.1, 0.00849375/step, 4.83554 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47950500 1869.3238 10257.2523 6942.4618 81.1644 -67964.6538 -477.3469 0.0000 0.0000 21949.6992 -27342.0992 310.2302 -49291.7984 -27176.7592 309.5151 23.9635 29.4658 310396.6322 -14.2316 -14.7223 PRESSURE: 47951000 -256.067 24.2137 -164.701 24.2137 120.912 74.1757 -164.701 74.1757 -85.3025 GPRESSURE: 47951000 -115.745 3.60313 -107.254 -79.6638 89.0729 70.9843 -128.237 179.951 -122.567 PRESSAVG: 47951000 -18.2802 28.655 -17.226 28.655 46.3353 36.2864 -17.226 36.2864 16.6048 GPRESSAVG: 47951000 -19.4871 29.0938 -16.1911 26.5207 48.5585 35.0725 -16.9284 37.2119 16.9885 TIMING: 47951000 CPU: 46455.3, 0.00843022/step Wall: 46455.3, 0.00843022/step, 4.7982 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47951000 1835.4451 10310.9359 6921.5594 87.6779 -67681.0658 -745.4007 0.0000 0.0000 21733.8161 -27537.0321 307.1790 -49270.8482 -27369.4753 308.8503 -73.4859 -49.7465 310355.3999 14.8866 15.3533 PRESSURE: 47951500 152.655 336.283 383.564 336.283 111.743 332.224 383.564 332.224 -294.69 GPRESSURE: 47951500 117.138 327.396 409.669 -29.3741 177.3 265.448 119.557 191.249 -228.619 PRESSAVG: 47951500 15.6679 -47.1025 17.2763 -47.1025 -0.259566 -16.3423 17.2763 -16.3423 5.67198 GPRESSAVG: 47951500 13.0439 -45.928 17.1817 -48.3499 2.10449 -15.062 19.0038 -16.8002 5.45168 TIMING: 47951500 CPU: 46459.5, 0.00843231/step Wall: 46459.5, 0.00843231/step, 4.79822 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47951500 1845.8079 10277.9159 6943.1482 85.5161 -67698.5530 -677.7169 0.0000 0.0000 21795.8664 -27428.0155 308.0560 -49223.8819 -27258.3294 308.2635 -10.0975 21.9397 311030.5701 7.0268 6.8667 LDB: ============= START OF LOAD BALANCING ============== 46464.9 LDB: ============== END OF LOAD BALANCING =============== 46464.9 LDB: =============== DONE WITH MIGRATION ================ 46464.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46465.2 LDB: Largest compute 2970 load 0.045614 is 15.2% of average load 0.299996 LDB: Average compute 0.010240 is 3.4% of average load 0.299996 LDB: TIME 46465.2 LOAD: AVG 0.299996 MAX 0.321806 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46465.2 LOAD: AVG 0.299996 MAX 0.321806 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46465.2 LOAD: AVG 0.299996 MAX 0.316246 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46465.2 LDB: =============== DONE WITH MIGRATION ================ 46465.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47952000 -809.446 103.11 -230.827 103.11 37.777 -21.2444 -230.827 -21.2444 -188.928 GPRESSURE: 47952000 -671.16 123.067 -76.3337 130.609 4.13518 82.9648 -243.233 -102.389 -184.203 PRESSAVG: 47952000 8.12639 -57.6107 44.3853 -57.6107 -16.8953 40.7847 44.3853 40.7847 -0.853303 GPRESSAVG: 47952000 8.30795 -56.2288 45.7337 -58.2126 -20.1764 40.4123 45.0983 43.0647 -0.466739 TIMING: 47952000 CPU: 46463.7, 0.00844818/step Wall: 46463.7, 0.00844818/step, 4.80608 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47952000 1884.0415 10373.4018 6977.4709 79.8628 -68051.6157 -543.5678 0.0000 0.0000 21679.1353 -27601.2713 306.4061 -49280.4066 -27432.7224 308.4469 -320.1991 -283.7425 310946.5654 -3.2074 -4.1117 PRESSURE: 47952500 -11.3099 24.542 -15.6072 24.542 -135.967 441.121 -15.6072 441.121 448.055 GPRESSURE: 47952500 17.0581 9.35397 120.097 -154.526 -172.617 633.482 -23.7912 312.409 469.501 PRESSAVG: 47952500 -13.2552 -80.2955 63.6427 -80.2955 58.51 51.9186 63.6427 51.9186 -35.1506 GPRESSAVG: 47952500 -13.0046 -81.7277 65.4714 -81.7288 58.9429 51.5231 62.5266 51.3436 -36.4355 TIMING: 47952500 CPU: 46467.9, 0.00839623/step Wall: 46467.9, 0.00839623/step, 4.77536 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47952500 1852.9637 10364.5549 6885.7937 77.5698 -67882.7193 -627.5526 0.0000 0.0000 21845.3456 -27484.0443 308.7553 -49329.3898 -27311.2130 308.7427 100.2594 104.6473 311705.4310 3.3681 3.1676 PRESSURE: 47953000 -245.361 -90.2479 -75.1965 -90.2479 -303.582 147.273 -75.1965 147.273 -34.7065 GPRESSURE: 47953000 -418.295 -134.613 -220.622 92.9764 -109.311 211.382 40.7614 300.038 15.0316 PRESSAVG: 47953000 -22.1345 -42.1688 33.6489 -42.1688 9.21889 -35.1829 33.6489 -35.1829 47.9752 GPRESSAVG: 47953000 -20.5864 -41.6971 34.4006 -40.4637 8.2506 -37.3553 34.0383 -34.8498 45.3046 TIMING: 47953000 CPU: 46472.1, 0.00840373/step Wall: 46472.1, 0.00840373/step, 4.77846 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47953000 1934.6860 10393.0967 6943.4443 81.1700 -67725.2861 -700.8462 0.0000 0.0000 21731.9919 -27341.7435 307.1532 -49073.7353 -27163.4543 309.1522 -194.5500 -170.8580 312638.9383 11.6865 10.9896 PRESSURE: 47953500 445.021 119.162 -247.874 119.162 -249.717 -400.248 -247.874 -400.248 95.9803 GPRESSURE: 47953500 354.692 -1.00122 -210.898 57.5362 -118.225 -299.593 -210.352 -404.476 123.675 PRESSAVG: 47953500 -7.53487 -113.163 -14.0976 -113.163 25.1481 -64.2097 -14.0976 -64.2097 -4.8263 GPRESSAVG: 47953500 -8.02346 -114.725 -14.0061 -112.805 22.8312 -61.7489 -11.901 -64.2581 -4.45821 TIMING: 47953500 CPU: 46476.4, 0.00847303/step Wall: 46476.4, 0.00847303/step, 4.81668 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47953500 1857.1086 10405.0696 6881.1287 88.1900 -67889.0126 -447.5467 0.0000 0.0000 21859.7274 -27245.3349 308.9586 -49105.0623 -27086.4089 310.1464 97.0949 120.0472 312768.3152 4.2623 3.4498 LDB: ============= START OF LOAD BALANCING ============== 46478.4 LDB: ============== END OF LOAD BALANCING =============== 46478.4 LDB: =============== DONE WITH MIGRATION ================ 46478.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46478.7 LDB: Largest compute 2970 load 0.041685 is 13.9% of average load 0.299646 LDB: Average compute 0.010192 is 3.4% of average load 0.299646 LDB: TIME 46478.7 LOAD: AVG 0.299646 MAX 0.323853 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46478.7 LOAD: AVG 0.299646 MAX 0.323853 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46478.7 LOAD: AVG 0.299646 MAX 0.316113 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46478.7 LDB: =============== DONE WITH MIGRATION ================ 46478.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47954000 1023.19 -104.233 -180.014 -104.233 544.443 448.95 -180.014 448.95 684.297 GPRESSURE: 47954000 1088.64 -20.421 -48.6511 -31.7817 522.835 516.252 -484.192 341.366 641.044 PRESSAVG: 47954000 10.1307 -39.9529 -52.0935 -39.9529 12.624 35.9319 -52.0935 35.9319 13.2823 GPRESSAVG: 47954000 7.83413 -39.8096 -51.4454 -42.0202 12.7891 36.9483 -52.2662 33.6699 13.6232 TIMING: 47954000 CPU: 46480.6, 0.00853173/step Wall: 46480.6, 0.00853173/step, 4.84887 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47954000 1809.8752 10253.7330 6915.8705 83.5880 -67838.2859 -461.7246 0.0000 0.0000 21825.2121 -27411.7316 308.4707 -49236.9437 -27229.4371 310.3921 750.6425 750.8385 310196.3824 12.0123 11.4155 PRESSURE: 47954500 124.193 -122.409 -446.254 -122.409 -912.276 266.954 -446.254 266.954 -28.8897 GPRESSURE: 47954500 -28.141 -9.98186 -275.682 66.4835 -751.963 136.702 -330.017 384.207 -25.6896 PRESSAVG: 47954500 14.8292 -12.731 -3.86685 -12.731 -30.5838 -4.28449 -3.86685 -4.28449 14.1157 GPRESSAVG: 47954500 14.1016 -11.6846 -3.70604 -12.499 -30.4221 -6.86885 -2.19922 -4.44595 13.5694 TIMING: 47954500 CPU: 46484.9, 0.00852079/step Wall: 46484.9, 0.00852079/step, 4.84147 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47954500 1877.1469 10423.9972 6909.5423 96.6948 -67735.9813 -602.9259 0.0000 0.0000 21875.0050 -27156.5210 309.1745 -49031.5260 -26993.1239 310.8533 -272.3244 -268.5978 311997.4427 -0.5463 -0.9170 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 -322.338 -73.5249 -136.906 -73.5249 -740.164 -102.247 -136.906 -102.247 225.645 GPRESSURE: 47955000 -245.96 86.1416 -163.799 -140.976 -719.528 -84.6832 264.916 -102.489 145.979 PRESSAVG: 47955000 83.0416 19.7397 29.4572 19.7397 -64.7537 -39.3565 29.4572 -39.3565 -23.6662 GPRESSAVG: 47955000 81.1042 21.4692 29.7857 17.5579 -64.5142 -38.3147 28.3771 -39.7014 -22.3786 TIMING: 47955000 CPU: 46489.2, 0.00849196/step Wall: 46489.2, 0.00849196/step, 4.8239 hours remaining, 3875.628906 MB of memory 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 1851.2418 10341.7493 6938.4134 87.1926 -67686.1206 -674.9510 0.0000 0.0000 21944.5825 -27197.8921 310.1579 -49142.4745 -27023.3144 310.2629 -278.9523 -273.1695 312390.3436 -1.7928 -1.9295 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47955000 LDB: ============= START OF LOAD BALANCING ============== 46492 LDB: ============== END OF LOAD BALANCING =============== 46492 LDB: =============== DONE WITH MIGRATION ================ 46492 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46492.3 LDB: Largest compute 87 load 0.042849 is 14.3% of average load 0.300294 LDB: Average compute 0.010234 is 3.4% of average load 0.300294 LDB: TIME 46492.3 LOAD: AVG 0.300294 MAX 0.322968 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46492.3 LOAD: AVG 0.300294 MAX 0.322968 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46492.3 LOAD: AVG 0.300294 MAX 0.316647 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46492.3 LDB: =============== DONE WITH MIGRATION ================ 46492.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47955500 297.598 -8.69673 82.7887 -8.69673 467.984 87.6821 82.7887 87.6821 303.201 GPRESSURE: 47955500 129.449 15.0259 252.311 -40.608 635.01 60.38 228.977 140.992 416.607 PRESSAVG: 47955500 32.3833 -30.9683 11.1353 -30.9683 -17.0578 -56.9311 11.1353 -56.9311 14.2579 GPRESSAVG: 47955500 30.6247 -31.1178 7.98525 -30.8193 -17.6419 -55.582 13.4147 -56.6172 13.2821 TIMING: 47955500 CPU: 46493.4, 0.00849073/step Wall: 46493.4, 0.00849073/step, 4.82203 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47955500 1872.7957 10386.5412 6860.9009 87.9089 -67761.0969 -683.0756 0.0000 0.0000 22003.7652 -27232.2606 310.9943 -49236.0258 -27057.8477 310.8360 356.2607 393.6886 311134.0695 9.8611 8.7550 PRESSURE: 47956000 26.3769 112.588 475.859 112.588 -231.566 -52.981 475.859 -52.981 -100.765 GPRESSURE: 47956000 -21.9828 94.8799 433.606 -15.7221 -177.811 -4.06141 496.354 -39.2234 -20.4976 PRESSAVG: 47956000 -22.0884 -29.5033 -22.7024 -29.5033 -7.34643 -14.1103 -22.7024 -14.1103 1.22174 GPRESSAVG: 47956000 -22.4494 -30.1936 -20.8675 -29.4108 -6.66604 -14.4321 -24.3407 -17.8859 0.651339 TIMING: 47956000 CPU: 46497.6, 0.0084626/step Wall: 46497.6, 0.0084626/step, 4.80488 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47956000 1875.6759 10562.6692 6892.0144 75.2611 -67799.1568 -644.1742 0.0000 0.0000 22135.7151 -26901.9953 312.8593 -49037.7103 -26722.3285 311.5125 -101.9846 -73.4306 312541.0732 -9.4044 -9.4880 PRESSURE: 47956500 117.07 -214.566 -239.57 -214.566 314.238 -274.191 -239.57 -274.191 266.223 GPRESSURE: 47956500 117.163 -363.661 -184.134 -210.135 369.587 -338.446 -113.065 -135.939 231.917 PRESSAVG: 47956500 30.9102 -1.55637 11.4844 -1.55637 63.9006 -4.90202 11.4844 -4.90202 7.00855 GPRESSAVG: 47956500 32.5226 -0.585287 11.9012 -1.74716 63.5693 -4.98934 9.91189 -3.64047 6.31803 TIMING: 47956500 CPU: 46501.9, 0.00844381/step Wall: 46501.9, 0.00844381/step, 4.79304 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47956500 1833.3647 10399.0504 6867.3796 78.9714 -68002.5888 -366.9347 0.0000 0.0000 22037.0881 -27153.6692 311.4653 -49190.7573 -26977.1152 312.0046 232.5105 239.5556 311643.3440 33.9398 34.1366 LDB: ============= START OF LOAD BALANCING ============== 46505.5 LDB: ============== END OF LOAD BALANCING =============== 46505.5 LDB: =============== DONE WITH MIGRATION ================ 46505.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46505.8 LDB: Largest compute 130 load 0.044696 is 14.9% of average load 0.300544 LDB: Average compute 0.010215 is 3.4% of average load 0.300544 LDB: TIME 46505.8 LOAD: AVG 0.300544 MAX 0.324128 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46505.9 LOAD: AVG 0.300544 MAX 0.324128 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46505.9 LOAD: AVG 0.300544 MAX 0.317037 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46505.9 LDB: =============== DONE WITH MIGRATION ================ 46505.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47957000 187.264 -85.5479 290.939 -85.5479 57.3724 97.6036 290.939 97.6036 309.561 GPRESSURE: 47957000 94.4752 130.653 265.764 -202.82 44.7441 -38.3973 81.5208 -294.952 418.827 PRESSAVG: 47957000 49.912 35.2038 -17.5007 35.2038 -2.10766 -42.0186 -17.5007 -42.0186 -30.5532 GPRESSAVG: 47957000 48.8176 35.5972 -16.9683 35.4039 -3.09873 -43.0237 -16.2093 -42.8512 -31.1131 TIMING: 47957000 CPU: 46506.1, 0.00843748/step Wall: 46506.1, 0.00843748/step, 4.78827 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47957000 1855.6212 10368.4023 6837.3339 81.9186 -67803.1722 -561.4789 0.0000 0.0000 22089.4921 -27131.8829 312.2060 -49221.3751 -26953.3203 310.6730 184.7322 186.0153 312415.1773 5.7504 4.8686 PRESSURE: 47957500 -523.168 -85.2025 215.868 -85.2025 -120.895 44.0306 215.868 44.0306 -126.892 GPRESSURE: 47957500 -446.257 -181.685 243.173 103.775 -100.661 -12.7263 267.811 73.36 -209.169 PRESSAVG: 47957500 -41.3236 -39.7112 48.4979 -39.7112 1.05789 -22.9202 48.4979 -22.9202 10.4473 GPRESSAVG: 47957500 -40.2559 -40.2671 47.9469 -39.6012 1.67033 -22.215 45.8307 -24.3354 8.48141 TIMING: 47957500 CPU: 46510.3, 0.00838611/step Wall: 46510.3, 0.0083861/step, 4.75795 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47957500 1874.9732 10187.8787 6824.2201 83.8819 -67570.3002 -571.2347 0.0000 0.0000 22133.4991 -27037.0819 312.8280 -49170.5810 -26865.6007 310.4630 -256.9850 -252.0290 311730.9528 -9.9395 -10.0347 PRESSURE: 47958000 -80.7646 -37.3172 23.2912 -37.3172 301.568 -388.407 23.2912 -388.407 -394.783 GPRESSURE: 47958000 -137.443 -79.0925 -72.8526 -173.081 147.853 -266.114 -82.1536 -85.5883 -204.03 PRESSAVG: 47958000 10.6082 -33.3347 85.422 -33.3347 -39.1485 33.1172 85.422 33.1172 -34.4839 GPRESSAVG: 47958000 11.6355 -31.812 84.0665 -33.7 -38.5033 33.8603 87.9962 33.6659 -33.24 TIMING: 47958000 CPU: 46514.5, 0.00843705/step Wall: 46514.5, 0.00843705/step, 4.78568 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47958000 1822.0878 10317.0853 6827.0596 88.6851 -67771.4671 -444.7660 0.0000 0.0000 22050.3475 -27110.9680 311.6527 -49161.3155 -26950.5232 310.5756 -57.9932 -64.5400 311987.1250 -21.0081 -20.0359 LDB: ============= START OF LOAD BALANCING ============== 46519 LDB: ============== END OF LOAD BALANCING =============== 46519 LDB: =============== DONE WITH MIGRATION ================ 46519 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46519.3 LDB: Largest compute 98 load 0.041144 is 13.8% of average load 0.297771 LDB: Average compute 0.010191 is 3.4% of average load 0.297771 LDB: TIME 46519.3 LOAD: AVG 0.297771 MAX 0.331628 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46519.3 LOAD: AVG 0.297771 MAX 0.331628 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46519.3 LOAD: AVG 0.297771 MAX 0.313789 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46519.3 LDB: =============== DONE WITH MIGRATION ================ 46519.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47958500 322.498 324.606 -91.5658 324.606 -43.2013 -201.994 -91.5658 -201.994 18.3961 GPRESSURE: 47958500 443.474 474.012 -233.874 297.408 57.2446 -182.337 -131.478 65.579 -91.279 PRESSAVG: 47958500 -42.9982 -0.930437 -32.7569 -0.930437 59.0998 33.3792 -32.7569 33.3792 -18.6707 GPRESSAVG: 47958500 -45.6469 -1.10977 -32.5792 -0.740372 59.0051 33.0264 -33.8263 33.6247 -17.0087 TIMING: 47958500 CPU: 46518.7, 0.00842761/step Wall: 46518.7, 0.00842761/step, 4.77916 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47958500 1864.9165 10300.7899 6875.2373 92.4688 -67609.4740 -546.3455 0.0000 0.0000 21813.6267 -27208.7803 308.3070 -49022.4070 -27040.5400 310.9264 99.2308 136.4797 312407.4286 -0.8564 -1.2169 PRESSURE: 47959000 577.344 219.798 -306.943 219.798 338.989 119.663 -306.943 119.663 -202.443 GPRESSURE: 47959000 815.916 93.672 -191.596 205.622 234.953 299.276 -375.301 83.6141 -217.877 PRESSAVG: 47959000 -52.0667 -16.8586 1.06257 -16.8586 2.82185 37.6793 1.06257 37.6793 -63.6474 GPRESSAVG: 47959000 -53.364 -15.5749 0.669527 -15.4776 3.38417 37.3693 -1.37311 37.4085 -64.5478 TIMING: 47959000 CPU: 46522.9, 0.00842637/step Wall: 46522.9, 0.00842637/step, 4.77728 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47959000 1904.6767 10287.5513 6960.5435 77.4475 -68058.5774 -402.5795 0.0000 0.0000 22048.5106 -27182.4275 311.6268 -49230.9380 -27019.9469 309.7727 237.9633 277.6639 311919.2168 -37.6307 -38.1759 PRESSURE: 47959500 -672.334 156.96 -148.148 156.96 -274.742 -319.139 -148.148 -319.139 -0.559786 GPRESSURE: 47959500 -685.89 192.124 -17.4741 38.7761 -124.781 -247.616 -169.655 -158.366 -58.7771 PRESSAVG: 47959500 -26.6048 -48.0297 -20.511 -48.0297 28.1364 -60.9805 -20.511 -60.9805 23.4254 GPRESSAVG: 47959500 -27.3134 -48.0448 -20.6953 -48.1622 27.2833 -61.4307 -19.958 -59.8851 24.3568 TIMING: 47959500 CPU: 46527.1, 0.00841418/step Wall: 46527.1, 0.00841418/step, 4.7692 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47959500 1868.1898 10313.4075 6899.9923 84.8658 -67612.4035 -733.2110 0.0000 0.0000 22106.6426 -27072.5165 312.4484 -49179.1591 -26893.4278 311.3023 -315.8787 -289.8159 312777.8547 8.3190 8.1089 LDB: ============= START OF LOAD BALANCING ============== 46532.5 LDB: ============== END OF LOAD BALANCING =============== 46532.5 LDB: =============== DONE WITH MIGRATION ================ 46532.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46532.8 LDB: Largest compute 1400 load 0.043332 is 14.5% of average load 0.298787 LDB: Average compute 0.010199 is 3.4% of average load 0.298787 LDB: TIME 46532.8 LOAD: AVG 0.298787 MAX 0.337092 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46532.8 LOAD: AVG 0.298787 MAX 0.337092 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46532.8 LOAD: AVG 0.298787 MAX 0.315181 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46532.8 LDB: =============== DONE WITH MIGRATION ================ 46532.8 Info: useSync: 1 useProxySync: 0 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 -200.374 12.5422 167.555 12.5422 -302.911 -275.591 167.555 -275.591 -163.639 GPRESSURE: 47960000 -191.776 -58.7041 155.741 119.753 -324.974 -236.278 132.013 -150.857 -89.1001 PRESSAVG: 47960000 -1.1235 -40.7266 -48.0326 -40.7266 -4.06389 -39.581 -48.0326 -39.581 -18.541 GPRESSAVG: 47960000 -1.37997 -43.3036 -49.2283 -42.179 -4.05332 -40.7019 -47.2357 -40.4154 -19.2233 TIMING: 47960000 CPU: 46531.4, 0.00864423/step Wall: 46531.4, 0.00864423/step, 4.8984 hours remaining, 3875.628906 MB of memory 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 1871.1037 10444.6365 6909.0551 89.9453 -67781.2524 -615.8701 0.0000 0.0000 21877.5900 -27204.7919 309.2110 -49082.3819 -27040.1646 311.0116 -222.3082 -201.9498 311527.1555 -7.9095 -8.2189 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47960000 PRESSURE: 47960500 -716.59 -82.1198 -244.543 -82.1198 -76.1683 -156.525 -244.543 -156.525 -1076.81 GPRESSURE: 47960500 -601.19 -55.5238 -270.689 37.2196 -198.128 -199.118 -290.846 -169.929 -1015.13 PRESSAVG: 47960500 19.9897 -23.8126 -32.7573 -23.8126 -13.5516 4.64137 -32.7573 4.64137 21.9741 GPRESSAVG: 47960500 19.7523 -21.0873 -33.5703 -23.4848 -15.8131 5.90466 -31.9409 3.82568 22.1603 TIMING: 47960500 CPU: 46535.6, 0.00841218/step Wall: 46535.6, 0.00841218/step, 4.76573 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47960500 1862.6436 10325.3261 6885.7437 94.6019 -67472.0152 -829.4486 0.0000 0.0000 21886.3676 -27246.7808 309.3351 -49133.1484 -27074.9403 309.1356 -623.1903 -604.8172 312491.9402 9.4707 8.6998 PRESSURE: 47961000 108.853 32.472 551.192 32.472 -122.435 -150.702 551.192 -150.702 -628.389 GPRESSURE: 47961000 35.1017 17.7086 575.081 -25.0891 -72.9039 -225.253 523.837 -53.5228 -610.492 PRESSAVG: 47961000 2.56115 -55.9373 40.6723 -55.9373 -1.06179 50.8954 40.6723 50.8954 43.8657 GPRESSAVG: 47961000 3.42645 -57.484 40.8491 -55.8924 -0.0590158 51.4054 38.8883 52.4615 42.3897 TIMING: 47961000 CPU: 46539.8, 0.00839603/step Wall: 46539.8, 0.00839603/step, 4.75542 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47961000 1853.2460 10327.2860 6928.9309 72.2244 -67806.8409 -625.4885 0.0000 0.0000 21916.7279 -27333.9141 309.7642 -49250.6421 -27168.9149 309.9424 -213.9902 -216.0981 311423.4043 15.1217 15.2524 PRESSURE: 47961500 -221.848 168.901 393.808 168.901 233.923 -509.987 393.808 -509.987 624.373 GPRESSURE: 47961500 -308.14 331.716 378.274 143.501 325.028 -438.174 197.822 -406.199 731.39 PRESSAVG: 47961500 109.504 16.1767 7.13026 16.1767 -45.9209 -73.9902 7.13026 -73.9902 -14.5864 GPRESSAVG: 47961500 109.172 16.5629 8.89922 18.0401 -47.2905 -71.4496 6.09687 -74.6366 -14.1683 TIMING: 47961500 CPU: 46544.1, 0.00846501/step Wall: 46544.1, 0.00846501/step, 4.79331 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47961500 1845.9915 10465.7842 6922.2807 87.9492 -67593.7179 -652.0129 0.0000 0.0000 21865.7320 -27057.9932 309.0434 -48923.7251 -26884.4654 310.7957 212.1493 249.4258 310435.0143 16.3322 15.9044 LDB: ============= START OF LOAD BALANCING ============== 46546 LDB: ============== END OF LOAD BALANCING =============== 46546 LDB: =============== DONE WITH MIGRATION ================ 46546 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46546.4 LDB: Largest compute 2942 load 0.044148 is 14.8% of average load 0.298909 LDB: Average compute 0.010227 is 3.4% of average load 0.298909 LDB: TIME 46546.4 LOAD: AVG 0.298909 MAX 0.324124 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46546.4 LOAD: AVG 0.298909 MAX 0.324124 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46546.4 LOAD: AVG 0.298909 MAX 0.314981 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46546.4 LDB: =============== DONE WITH MIGRATION ================ 46546.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47962000 -226.917 -11.8822 158.581 -11.8822 -297.566 140.703 158.581 140.703 -86.588 GPRESSURE: 47962000 -82.5132 -55.3017 188.559 56.274 -338.705 313.475 83.7081 192.468 -132.761 PRESSAVG: 47962000 56.0761 -64.3366 29.1884 -64.3366 -32.9818 56.8477 29.1884 56.8477 -14.9977 GPRESSAVG: 47962000 57.1149 -63.198 29.3811 -64.4245 -35.5974 58.6761 28.9196 59.1519 -15.6325 TIMING: 47962000 CPU: 46548.3, 0.00846757/step Wall: 46548.3, 0.00846757/step, 4.79359 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47962000 1877.5790 10298.5040 6924.7277 89.9899 -67626.9427 -702.1431 0.0000 0.0000 21900.9514 -27237.3339 309.5412 -49138.2852 -27069.1566 310.0293 -203.6901 -184.6595 310012.3939 2.6989 1.9617 PRESSURE: 47962500 -519.191 -269.475 121.572 -269.475 -129.639 -300.079 121.572 -300.079 -293.173 GPRESSURE: 47962500 -549.839 -333.599 99.1651 -344.285 33.2419 -291.663 -14.2516 -257.159 -351.504 PRESSAVG: 47962500 -100.118 -72.6797 -15.4531 -72.6797 84.7537 -30.348 -15.4531 -30.348 -22.398 GPRESSAVG: 47962500 -101.766 -74.9625 -14.6957 -71.5873 85.0903 -29.6141 -13.6972 -31.6955 -22.6045 TIMING: 47962500 CPU: 46552.6, 0.00853735/step Wall: 46552.6, 0.00853735/step, 4.8319 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47962500 1865.0959 10436.2555 6847.4289 82.6940 -67572.0018 -866.7861 0.0000 0.0000 21889.2879 -27318.0257 309.3764 -49207.3136 -27139.0920 310.1230 -314.0010 -289.3671 310469.8633 -12.5875 -13.0935 PRESSURE: 47963000 -93.4191 -61.2628 102.161 -61.2628 88.3952 -56.7486 102.161 -56.7486 -393.908 GPRESSURE: 47963000 32.4137 2.59416 17.5135 20.9235 -61.6766 -184.174 360.891 -173.483 -382.228 PRESSAVG: 47963000 -49.7369 -29.4279 58.0062 -29.4279 93.0992 -4.31959 58.0062 -4.31959 9.71209 GPRESSAVG: 47963000 -51.2837 -29.2894 56.6449 -29.0496 92.4024 -5.84137 59.7716 -0.624154 10.7663 TIMING: 47963000 CPU: 46556.8, 0.00843936/step Wall: 46556.8, 0.00843936/step, 4.77527 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47963000 1821.7297 10426.8189 6869.8531 82.7088 -67674.4849 -708.1134 0.0000 0.0000 22005.0299 -27176.4580 311.0122 -49181.4879 -27011.9547 310.2044 -132.9772 -137.1635 311758.5818 17.6914 17.2950 LDB: ============= START OF LOAD BALANCING ============== 46559.6 LDB: ============== END OF LOAD BALANCING =============== 46559.6 LDB: =============== DONE WITH MIGRATION ================ 46559.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46559.9 LDB: Largest compute 2961 load 0.044442 is 14.8% of average load 0.300232 LDB: Average compute 0.010254 is 3.4% of average load 0.300232 LDB: TIME 46560 LOAD: AVG 0.300232 MAX 0.324344 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46560 LOAD: AVG 0.300232 MAX 0.324344 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46560 LOAD: AVG 0.300232 MAX 0.31664 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46560 LDB: =============== DONE WITH MIGRATION ================ 46560 Info: useSync: 1 useProxySync: 0 PRESSURE: 47963500 433.575 167.84 434.251 167.84 66.8268 161.131 434.251 161.131 532.203 GPRESSURE: 47963500 264.921 438.434 395.787 176 275.639 35.4988 405.109 202.807 515.846 PRESSAVG: 47963500 -42.1822 -11.5971 -2.4206 -11.5971 -22.0086 -36.4158 -2.4206 -36.4158 13.6755 GPRESSAVG: 47963500 -41.2913 -11.0346 -2.44839 -12.3903 -22.1172 -37.5037 -3.13641 -36.416 13.8908 TIMING: 47963500 CPU: 46561, 0.00843424/step Wall: 46561, 0.00843424/step, 4.77121 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47963500 1830.2628 10313.0126 6849.8447 84.8377 -67475.6983 -654.7984 0.0000 0.0000 21843.8271 -27208.7118 308.7338 -49052.5390 -27043.2744 309.6609 344.2016 352.1351 311113.1334 -16.8384 -16.5059 PRESSURE: 47964000 -29.649 263.597 -229.854 263.597 -96.0064 604.407 -229.854 604.407 -73.7181 GPRESSURE: 47964000 -34.3742 280.071 -181.887 183.941 -93.4003 306.575 -145.305 752.335 -56.5069 PRESSAVG: 47964000 0.61816 10.5898 -4.69988 10.5898 33.4064 29.2853 -4.69988 29.2853 24.8489 GPRESSAVG: 47964000 3.46319 11.6735 -3.14542 11.2444 32.3959 29.9519 -3.88186 30.6266 24.1465 TIMING: 47964000 CPU: 46565.2, 0.00836332/step Wall: 46565.2, 0.00836332/step, 4.72992 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47964000 1842.8138 10338.2906 6871.4707 87.2315 -67825.8104 -482.5806 0.0000 0.0000 22007.5497 -27161.0346 311.0478 -49168.5843 -27000.6741 308.7913 -66.4578 -61.4271 312266.1135 19.6245 20.0019 PRESSURE: 47964500 -188.069 -35.0754 -96.5013 -35.0754 376.495 41.3633 -96.5013 41.3633 -769.725 GPRESSURE: 47964500 -156.367 -130.224 -34.2632 -133.372 297.861 96.3806 -241.285 -117.382 -669.956 PRESSAVG: 47964500 -118.83 8.03384 -62.2654 8.03384 67.7598 -8.56874 -62.2654 -8.56874 -16.0625 GPRESSAVG: 47964500 -118.908 7.51128 -61.3999 9.06448 66.5342 -7.3112 -63.8612 -9.38802 -15.9381 TIMING: 47964500 CPU: 46569.4, 0.00839407/step Wall: 46569.4, 0.00839407/step, 4.74615 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47964500 1878.1774 10375.6335 6915.9401 90.1844 -67606.6406 -716.6720 0.0000 0.0000 22029.7581 -27033.6191 311.3617 -49063.3773 -26863.8970 310.6638 -193.7665 -176.1539 311067.6083 -22.3776 -22.7707 LDB: ============= START OF LOAD BALANCING ============== 46573 LDB: ============== END OF LOAD BALANCING =============== 46573 LDB: =============== DONE WITH MIGRATION ================ 46573.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46573.4 LDB: Largest compute 1400 load 0.043420 is 14.5% of average load 0.299319 LDB: Average compute 0.010213 is 3.4% of average load 0.299319 LDB: TIME 46573.4 LOAD: AVG 0.299319 MAX 0.32389 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46573.4 LOAD: AVG 0.299319 MAX 0.32389 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46573.4 LOAD: AVG 0.299319 MAX 0.315574 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46573.4 LDB: =============== DONE WITH MIGRATION ================ 46573.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47965000 -569.46 -7.84034 -188.735 -7.84034 143.721 -511.765 -188.735 -511.765 -478.754 GPRESSURE: 47965000 -591.076 -37.7546 -175.567 30.8591 112.644 -345.141 -180.952 -602.546 -364.946 PRESSAVG: 47965000 -55.2594 31.3561 -44.5435 31.3561 34.0681 -23.0005 -44.5435 -23.0005 1.43882 GPRESSAVG: 47965000 -54.8594 32.1618 -44.6569 31.9487 32.6192 -24.1157 -44.1136 -23.0592 3.22938 TIMING: 47965000 CPU: 46573.6, 0.00845412/step Wall: 46573.6, 0.00845412/step, 4.77893 hours remaining, 3875.628906 MB of memory 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 1878.4729 10321.1665 6890.2923 85.6678 -67574.8269 -636.9476 0.0000 0.0000 22123.5708 -26912.6042 312.6876 -49036.1750 -26746.1466 311.4186 -301.4976 -281.1260 313073.5615 -6.5842 -6.3369 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47965000 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: 47965500 -83.809 -139.858 -112.342 -139.858 232.512 -375.68 -112.342 -375.68 210.713 GPRESSURE: 47965500 54.0803 -83.8423 -100.045 -68.5273 224.808 -260.942 -137.208 -336.26 174.303 PRESSAVG: 47965500 36.6804 66.1222 -45.9113 66.1222 -6.60985 -34.2412 -45.9113 -34.2412 13.6982 GPRESSAVG: 47965500 38.5045 64.9503 -43.6597 64.6253 -8.04499 -33.4871 -42.9824 -33.9236 12.3495 TIMING: 47965500 CPU: 46577.8, 0.00838419/step Wall: 46577.8, 0.00838419/step, 4.73823 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47965500 1884.8469 10453.6136 6922.3757 75.2980 -67805.0567 -446.9707 0.0000 0.0000 22011.9867 -26903.9065 311.1105 -48915.8931 -26735.6776 311.9366 119.8053 151.0637 311469.6122 14.5896 14.2697 PRESSURE: 47966000 -402.688 -446.544 156.521 -446.544 -584.409 -109.385 156.521 -109.385 89.5798 GPRESSURE: 47966000 -473.478 -538.478 160.533 -306.458 -548.542 -256.746 -3.32444 87.7514 139.409 PRESSAVG: 47966000 37.3939 -21.8756 25.9198 -21.8756 50.4918 19.0505 25.9198 19.0505 -12.2339 GPRESSAVG: 47966000 36.4392 -22.9426 26.4341 -22.9645 49.9263 16.9214 26.6829 20.6976 -12.8749 TIMING: 47966000 CPU: 46582, 0.00836348/step Wall: 46582, 0.00836348/step, 4.72537 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47966000 1916.7694 10355.6363 6879.0689 93.1591 -67549.4698 -745.7666 0.0000 0.0000 21938.1666 -27112.4360 310.0672 -49050.6027 -26937.0464 311.2712 -299.1722 -294.2035 311874.9747 25.2173 24.4969 LDB: ============= START OF LOAD BALANCING ============== 46586.5 LDB: ============== END OF LOAD BALANCING =============== 46586.5 LDB: =============== DONE WITH MIGRATION ================ 46586.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46586.8 LDB: Largest compute 1136 load 0.044145 is 14.7% of average load 0.299854 LDB: Average compute 0.010246 is 3.4% of average load 0.299854 LDB: TIME 46586.9 LOAD: AVG 0.299854 MAX 0.325336 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46586.9 LOAD: AVG 0.299854 MAX 0.325336 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46586.9 LOAD: AVG 0.299854 MAX 0.316272 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46586.9 LDB: =============== DONE WITH MIGRATION ================ 46586.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47966500 -74.5276 61.687 -195.343 61.687 -61.2464 -172.741 -195.343 -172.741 89.3723 GPRESSURE: 47966500 -101.384 169.633 -152.705 141.479 126.327 -215.084 -22.6752 -87.8811 62.1704 PRESSAVG: 47966500 15.5764 -58.2589 -30.2653 -58.2589 -46.7508 -24.479 -30.2653 -24.479 -19.5919 GPRESSAVG: 47966500 17.3009 -59.817 -29.9454 -56.5387 -47.4384 -23.0518 -30.892 -25.8809 -18.4305 TIMING: 47966500 CPU: 46586.2, 0.00847805/step Wall: 46586.2, 0.00847805/step, 4.78892 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47966500 1893.5347 10344.4012 6874.5355 75.2214 -67686.4005 -526.5127 0.0000 0.0000 21987.8425 -27037.3779 310.7693 -49025.2204 -26861.1991 310.4194 -15.4672 29.0379 310578.7997 -16.9221 -16.1893 PRESSURE: 47967000 -564.824 269.529 109.936 269.529 -241.672 342.257 109.936 342.257 -156.617 GPRESSURE: 47967000 -413.915 296 -46.0422 183.805 -144.403 250.751 188.347 270.084 -295.526 PRESSAVG: 47967000 100.837 0.516102 19.9645 0.516102 -51.3738 -4.18506 19.9645 -4.18506 -15.8707 GPRESSAVG: 47967000 101.615 2.0659 19.7609 -0.790044 -51.0664 -1.7483 21.7844 -2.37404 -16.5916 TIMING: 47967000 CPU: 46590.4, 0.0084037/step Wall: 46590.4, 0.0084037/step, 4.74575 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47967000 1899.1325 10306.7895 6866.3616 82.5772 -67681.8903 -537.2193 0.0000 0.0000 21865.3668 -27198.8820 309.0383 -49064.2488 -27021.1743 310.5760 -321.0377 -284.6149 311588.7210 11.1976 11.3190 PRESSURE: 47967500 93.2516 -167 34.1746 -167 -438.63 543.422 34.1746 543.422 -93.5062 GPRESSURE: 47967500 116.499 -155.998 76.9172 -142.955 -451.49 348.68 -180.205 366.794 -80.0508 PRESSAVG: 47967500 67.5651 -66.9142 18.5274 -66.9142 -72.9408 26.2336 18.5274 26.2336 11.5771 GPRESSAVG: 47967500 67.3799 -67.6414 18.9174 -66.9727 -71.2179 25.6029 16.3902 26.118 11.0131 TIMING: 47967500 CPU: 46594.6, 0.00838804/step Wall: 46594.6, 0.00838804/step, 4.73575 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47967500 1869.1846 10279.3760 6875.5142 74.8896 -67403.0419 -825.9633 0.0000 0.0000 21992.2577 -27137.7832 310.8317 -49130.0409 -26968.0964 310.2031 -146.2950 -138.3474 311038.8677 2.0671 2.3917 LDB: ============= START OF LOAD BALANCING ============== 46600 LDB: ============== END OF LOAD BALANCING =============== 46600 LDB: =============== DONE WITH MIGRATION ================ 46600 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46600.3 LDB: Largest compute 145 load 0.045647 is 15.3% of average load 0.298499 LDB: Average compute 0.010189 is 3.4% of average load 0.298499 LDB: TIME 46600.3 LOAD: AVG 0.298499 MAX 0.322393 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46600.3 LOAD: AVG 0.298499 MAX 0.322393 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46600.3 LOAD: AVG 0.298499 MAX 0.314794 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46600.3 LDB: =============== DONE WITH MIGRATION ================ 46600.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47968000 -83.1392 457.127 -23.5464 457.127 -454.589 -453.638 -23.5464 -453.638 -349.938 GPRESSURE: 47968000 -69.4685 500.719 -204.279 494.245 -413.864 -459.605 -34.9265 -332.631 -355.163 PRESSAVG: 47968000 64.4962 20.7091 18.3674 20.7091 -49.3276 -6.84384 18.3674 -6.84384 -15.707 GPRESSAVG: 47968000 64.6336 19.7435 18.1012 21.1043 -49.578 -9.12771 20.7418 -4.51147 -17.2724 TIMING: 47968000 CPU: 46598.8, 0.00842022/step Wall: 46598.8, 0.00842022/step, 4.75275 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47968000 1847.4273 10512.8046 6886.3345 91.0435 -67697.7272 -690.9295 0.0000 0.0000 21961.9915 -27089.0553 310.4039 -49051.0468 -26911.9966 310.6704 -295.8885 -279.4986 311728.8602 -0.1794 -0.7390 PRESSURE: 47968500 -156.25 -82.9974 -305.107 -82.9974 -389.482 88.0135 -305.107 88.0135 -212.763 GPRESSURE: 47968500 -198.131 -42.1531 -227.352 26.6189 -326.156 -104.81 -264.612 263.601 -147.777 PRESSAVG: 47968500 53.8836 -4.66947 10.114 -4.66947 -86.3155 -6.53331 10.114 -6.53331 27.3606 GPRESSAVG: 47968500 52.767 -1.53601 8.66283 -6.74694 -85.5901 -5.8218 11.6669 -5.56571 27.1266 TIMING: 47968500 CPU: 46603, 0.00840983/step Wall: 46603, 0.00840983/step, 4.74571 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47968500 1849.8910 10318.5489 6853.0786 83.8784 -67515.8061 -792.6161 0.0000 0.0000 22005.0439 -27197.9814 311.0124 -49203.0252 -27022.2798 310.1140 -252.8321 -224.0214 311358.9925 -1.6904 -1.8989 PRESSURE: 47969000 379.086 -391.943 -341.564 -391.943 72.1828 -118 -341.564 -118 332.915 GPRESSURE: 47969000 322.642 -237.607 -189.409 -214.403 76.5808 34.2217 -340.863 -116.447 374.57 PRESSAVG: 47969000 59.0066 -35.3236 -36.0147 -35.3236 -96.593 40.5729 -36.0147 40.5729 -6.52439 GPRESSAVG: 47969000 57.8846 -33.3327 -33.1462 -35.9222 -94.9124 41.5166 -37.1093 40.702 -4.58267 TIMING: 47969000 CPU: 46607.2, 0.00840815/step Wall: 46607.2, 0.00840815/step, 4.7436 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47969000 1858.9347 10348.7066 6879.6921 91.1948 -67704.3122 -602.5011 0.0000 0.0000 22052.7563 -27075.5289 311.6868 -49128.2851 -26912.7980 309.6368 261.3948 257.9309 311366.8826 -14.7036 -13.8702 PRESSURE: 47969500 83.0563 194.969 191.899 194.969 151.364 -252.985 191.899 -252.985 -100.772 GPRESSURE: 47969500 104.599 8.3949 159.828 233.948 159.245 -253.012 25.4099 5.60008 -86.9377 PRESSAVG: 47969500 1.8474 10.3913 -31.8269 10.3913 -32.9718 55.0228 -31.8269 55.0228 0.833794 GPRESSAVG: 47969500 1.73235 10.7045 -31.3454 8.87295 -32.9327 54.1694 -32.3404 56.4829 0.343836 TIMING: 47969500 CPU: 46611.5, 0.00840487/step Wall: 46611.5, 0.00840487/step, 4.74058 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47969500 1855.7910 10268.7009 6873.7577 87.2632 -67611.2902 -607.2576 0.0000 0.0000 21954.1026 -27178.9324 310.2924 -49133.0350 -27011.8999 309.4225 44.5495 58.9688 311616.2813 -10.0969 -10.2855 LDB: ============= START OF LOAD BALANCING ============== 46613.4 LDB: ============== END OF LOAD BALANCING =============== 46613.4 LDB: =============== DONE WITH MIGRATION ================ 46613.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46613.8 LDB: Largest compute 2961 load 0.044220 is 14.8% of average load 0.298584 LDB: Average compute 0.010223 is 3.4% of average load 0.298584 LDB: TIME 46613.8 LOAD: AVG 0.298584 MAX 0.331198 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46613.8 LOAD: AVG 0.298584 MAX 0.331198 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46613.8 LOAD: AVG 0.298584 MAX 0.314754 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46613.8 LDB: =============== DONE WITH MIGRATION ================ 46613.8 Info: useSync: 1 useProxySync: 0 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 482.113 -150.897 -245.939 -150.897 49.1395 313.578 -245.939 313.578 -186.299 GPRESSURE: 47970000 745.95 -36.3485 -54.605 -239.6 -119.845 374.149 -41.32 209.578 -207.678 PRESSAVG: 47970000 3.10206 21.4896 -49.2965 21.4896 -36.236 14.5505 -49.2965 14.5505 7.62296 GPRESSAVG: 47970000 2.38896 21.5452 -49.6174 20.9714 -37.7816 14.8675 -46.0831 14.0894 7.4015 TIMING: 47970000 CPU: 46615.7, 0.00846992/step Wall: 46615.7, 0.00846992/step, 4.77609 hours remaining, 3875.628906 MB of memory 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 1867.3075 10287.5481 6865.6793 91.5743 -67714.0755 -541.5226 0.0000 0.0000 21894.9633 -27248.5256 309.4566 -49143.4890 -27074.5464 310.1574 114.9844 139.4756 312405.1157 -8.5037 -9.3304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47970000 PRESSURE: 47970500 -53.3589 175.746 -354.226 175.746 298.398 174.674 -354.226 174.674 561.336 GPRESSURE: 47970500 122.57 142.382 -277.46 236.711 262.571 142.949 -209.618 200.881 489.528 PRESSAVG: 47970500 -36.0023 38.9946 -22.3325 38.9946 10.4243 -30.7908 -22.3325 -30.7908 -19.3655 GPRESSAVG: 47970500 -36.4165 39.5246 -23.2385 37.4455 8.82825 -31.4499 -22.2434 -31.8608 -18.4408 TIMING: 47970500 CPU: 46619.9, 0.00845577/step Wall: 46619.9, 0.00845577/step, 4.76694 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47970500 1843.9121 10397.6251 6842.5422 77.3203 -67852.0298 -561.6327 0.0000 0.0000 22115.4688 -27136.7941 312.5731 -49252.2628 -26956.3466 310.4245 268.7918 291.5563 312053.5430 -14.9811 -15.3430 PRESSURE: 47971000 291.057 -447.416 277.31 -447.416 10.0834 133.118 277.31 133.118 526.807 GPRESSURE: 47971000 344.967 -481.596 309.832 -351.167 51.2273 203.449 181.923 84.6964 531.064 PRESSAVG: 47971000 16.3512 25.7845 -0.731197 25.7845 -14.913 27.0424 -0.731197 27.0424 2.36919 GPRESSAVG: 47971000 18.0515 25.4652 -1.7577 26.6795 -14.7643 28.5176 -1.99735 30.6953 2.15762 TIMING: 47971000 CPU: 46624.2, 0.00847592/step Wall: 46624.2, 0.00847592/step, 4.77712 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47971000 1824.9445 10229.5395 6836.0112 80.2282 -67668.2636 -540.9217 0.0000 0.0000 22058.7703 -27179.6914 311.7718 -49238.4617 -26999.9735 310.4233 275.9826 309.0860 310865.2078 1.2691 1.8149 LDB: ============= START OF LOAD BALANCING ============== 46627 LDB: ============== END OF LOAD BALANCING =============== 46627 LDB: =============== DONE WITH MIGRATION ================ 46627 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46627.3 LDB: Largest compute 2961 load 0.043132 is 14.4% of average load 0.300517 LDB: Average compute 0.010241 is 3.4% of average load 0.300517 LDB: TIME 46627.3 LOAD: AVG 0.300517 MAX 0.324569 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46627.3 LOAD: AVG 0.300517 MAX 0.324569 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46627.3 LOAD: AVG 0.300517 MAX 0.316983 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46627.3 LDB: =============== DONE WITH MIGRATION ================ 46627.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47971500 8.41683 -274.116 -132.373 -274.116 -530.519 -126.659 -132.373 -126.659 -167.692 GPRESSURE: 47971500 -5.38025 -137.29 -33.0164 -184.772 -542.934 -137.329 53.1626 88.1849 -90.6577 PRESSAVG: 47971500 -19.1178 67.464 -21.8703 67.464 39.4278 51.557 -21.8703 51.557 38.0597 GPRESSAVG: 47971500 -19.3505 68.0255 -22.4174 66.0907 39.4456 51.6444 -23.224 52.2094 36.9467 TIMING: 47971500 CPU: 46628.4, 0.0084508/step Wall: 46628.4, 0.0084508/step, 4.76179 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47971500 1857.3072 10388.2876 6907.4478 81.1404 -67577.8149 -687.8397 0.0000 0.0000 21872.0770 -27159.3946 309.1331 -49031.4716 -26989.6359 310.2586 -229.9311 -212.9907 311289.8612 19.4566 19.0139 PRESSURE: 47972000 -407.58 150.559 -195.512 150.559 -107.857 75.7061 -195.512 75.7061 -653.34 GPRESSURE: 47972000 -422.576 -26.1939 -104.53 194.325 -109.383 0.712918 -123.688 29.8514 -541.519 PRESSAVG: 47972000 -25.5711 43.8486 -60.6356 43.8486 35.0571 -56.56 -60.6356 -56.56 0.135196 GPRESSAVG: 47972000 -25.4301 42.8767 -62.2761 41.256 34.4643 -55.2252 -60.4351 -56.3652 0.75455 TIMING: 47972000 CPU: 46632.6, 0.00844929/step Wall: 46632.6, 0.00844929/step, 4.75977 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47972000 1873.2413 10360.5608 6921.9162 87.0736 -67399.7961 -886.1313 0.0000 0.0000 21943.6913 -27099.4442 310.1453 -49043.1355 -26927.2968 310.3752 -389.5925 -357.8260 312697.9119 3.2070 3.2629 PRESSURE: 47972500 334.524 -115.259 67.6102 -115.259 -683.151 -37.1728 67.6102 -37.1728 165.865 GPRESSURE: 47972500 358.886 -117.331 -60.0153 -88.595 -651.139 -34.872 18.9616 -14.8008 175.531 PRESSAVG: 47972500 9.12846 -70.4501 -0.847387 -70.4501 2.33297 -9.71043 -0.847387 -9.71043 -34.1468 GPRESSAVG: 47972500 9.75689 -69.2849 -0.9632 -69.8263 0.670815 -11.92 -0.773486 -9.69116 -32.76 TIMING: 47972500 CPU: 46636.8, 0.00838808/step Wall: 46636.8, 0.00838808/step, 4.72412 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47972500 1873.6673 10433.5853 6891.3780 87.2761 -67914.5504 -407.7811 0.0000 0.0000 21894.7011 -27141.7236 309.4529 -49036.4248 -26970.6993 311.1284 -60.9209 -38.9073 312638.6271 -7.5618 -7.4441 LDB: ============= START OF LOAD BALANCING ============== 46640.4 LDB: ============== END OF LOAD BALANCING =============== 46640.4 LDB: =============== DONE WITH MIGRATION ================ 46640.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46640.8 LDB: Largest compute 140 load 0.041486 is 13.9% of average load 0.298491 LDB: Average compute 0.010209 is 3.4% of average load 0.298491 LDB: TIME 46640.8 LOAD: AVG 0.298491 MAX 0.324201 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46640.8 LOAD: AVG 0.298491 MAX 0.324201 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46640.8 LOAD: AVG 0.298491 MAX 0.314719 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46640.8 LDB: =============== DONE WITH MIGRATION ================ 46640.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47973000 7.5917 120.277 263.668 120.277 -147.415 -374.258 263.668 -374.258 176.558 GPRESSURE: 47973000 -165.195 -53.5672 306.302 -63.0081 183.694 -329.17 144.626 -183.823 76.4916 PRESSAVG: 47973000 -34.0177 -49.3979 4.61423 -49.3979 38.4949 14.1766 4.61423 14.1766 5.24292 GPRESSAVG: 47973000 -34.7889 -47.549 3.75117 -48.5507 40.5093 13.7938 4.10307 14.454 4.62973 TIMING: 47973000 CPU: 46641, 0.00842772/step Wall: 46641, 0.00842772/step, 4.74528 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47973000 1848.1362 10327.6754 6887.8340 80.6289 -67558.3132 -629.9287 0.0000 0.0000 21982.6415 -27061.3261 310.6958 -49043.9675 -26875.6094 310.4764 12.2449 31.6637 311545.6901 3.2400 3.4500 PRESSURE: 47973500 -129.649 79.4119 -50.431 79.4119 -119.593 -22.3123 -50.431 -22.3123 -269.702 GPRESSURE: 47973500 -11.9892 260.806 -56.4749 97.1338 -178.482 38.6302 40.0831 -51.1244 -238.09 PRESSAVG: 47973500 -47.8456 32.0668 -45.2639 32.0668 42.3054 -29.3675 -45.2639 -29.3675 4.15274 GPRESSAVG: 47973500 -48.0843 30.3751 -44.8425 33.3311 41.9722 -27.6482 -45.9342 -30.1278 5.59798 TIMING: 47973500 CPU: 46645.3, 0.00853773/step Wall: 46645.3, 0.00853773/step, 4.80603 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47973500 1834.9914 10409.0878 6934.0860 72.2351 -67384.7230 -723.7820 0.0000 0.0000 21864.3980 -26993.7068 309.0246 -48858.1047 -26824.2746 310.8106 -172.9811 -142.8538 313489.9868 -0.4625 -0.1714 PRESSURE: 47974000 -32.6881 -220.24 -39.6255 -220.24 -173.111 359.104 -39.6255 359.104 65.6785 GPRESSURE: 47974000 27.2797 -203.796 -130.785 -189.34 -200.889 201.448 -82.2505 196.964 61.6066 PRESSAVG: 47974000 -27.521 -21.3657 -68.7703 -21.3657 10.6293 -21.0468 -68.7703 -21.0468 2.00778 GPRESSAVG: 47974000 -28.1544 -21.0178 -66.9689 -20.4283 13.6403 -21.1566 -69.6438 -20.5329 1.04186 TIMING: 47974000 CPU: 46649.5, 0.00849269/step Wall: 46649.5, 0.00849269/step, 4.7795 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47974000 1871.2763 10375.5669 6919.7832 87.4226 -67511.0227 -621.8816 0.0000 0.0000 22027.8244 -26851.0308 311.3344 -48878.8553 -26681.1392 311.1839 -46.7067 -37.3343 313129.3377 -4.9613 -4.4908 LDB: ============= START OF LOAD BALANCING ============== 46654 LDB: ============== END OF LOAD BALANCING =============== 46654 LDB: =============== DONE WITH MIGRATION ================ 46654 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46654.4 LDB: Largest compute 103 load 0.042833 is 14.3% of average load 0.299885 LDB: Average compute 0.010218 is 3.4% of average load 0.299885 LDB: TIME 46654.4 LOAD: AVG 0.299885 MAX 0.328579 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46654.4 LOAD: AVG 0.299885 MAX 0.328579 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46654.4 LOAD: AVG 0.299885 MAX 0.31539 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46654.4 LDB: =============== DONE WITH MIGRATION ================ 46654.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47974500 459.066 314.342 56.6256 314.342 83.3056 -4.88155 56.6256 -4.88155 99.748 GPRESSURE: 47974500 267.524 237.813 -127.447 39.6967 235.842 -129.661 126.542 227.637 178.303 PRESSAVG: 47974500 -32.259 -29.9122 -26.6875 -29.9122 84.3605 -39.2656 -26.6875 -39.2656 40.9702 GPRESSAVG: 47974500 -31.6572 -31.1268 -26.2264 -29.4843 84.8926 -38.1205 -25.2559 -39.3227 40.8238 TIMING: 47974500 CPU: 46653.7, 0.00843438/step Wall: 46653.7, 0.00843438/step, 4.74551 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47974500 1847.9515 10528.7281 6968.6740 81.1479 -67531.8964 -676.4916 0.0000 0.0000 21920.1363 -26861.7502 309.8124 -48781.8866 -26698.8380 312.1551 214.0400 227.2229 311384.4487 31.0239 31.3531 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 -92.3256 318.651 -9.16393 318.651 545.847 -115.64 -9.16393 -115.64 -121.12 GPRESSURE: 47975000 59.4224 230.919 -51.5728 185.485 497.721 -99.0356 -12.9573 90.2117 -180.949 PRESSAVG: 47975000 -49.412 19.4927 65.4206 19.4927 28.6391 59.9342 65.4206 59.9342 19.9253 GPRESSAVG: 47975000 -49.4754 20.1796 66.0979 19.902 27.9916 57.2444 63.7229 61.1313 18.4059 TIMING: 47975000 CPU: 46658, 0.00844396/step Wall: 46658, 0.00844396/step, 4.74973 hours remaining, 3875.628906 MB of memory 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 1876.4332 10318.0148 6957.4764 83.7787 -67642.8144 -631.7052 0.0000 0.0000 22071.4092 -26967.4073 311.9504 -49038.8165 -26804.0696 311.6075 110.8005 125.3981 311422.7356 -0.2825 -1.0259 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47975000 PRESSURE: 47975500 738.299 -499.001 390.56 -499.001 -82.6408 43.5854 390.56 43.5854 -86.2151 GPRESSURE: 47975500 811.679 -529.339 437.038 -207.035 -136.919 78.3075 299.995 -135.423 -35.5865 PRESSAVG: 47975500 13.5195 -42.5111 33.469 -42.5111 24.4099 31.5432 33.469 31.5432 30.5419 GPRESSAVG: 47975500 14.2208 -43.1363 32.4111 -41.5189 24.0948 31.7758 34.6194 26.7705 31.1485 TIMING: 47975500 CPU: 46662.2, 0.00844937/step Wall: 46662.2, 0.00844937/step, 4.7516 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47975500 1863.4554 10388.6281 6886.9067 87.2622 -67716.8791 -612.4073 0.0000 0.0000 21975.0773 -27127.9568 310.5889 -49103.0341 -26952.2135 310.7619 189.8144 213.0578 311294.5078 22.8238 23.1547 LDB: ============= START OF LOAD BALANCING ============== 46667.6 LDB: ============== END OF LOAD BALANCING =============== 46667.6 LDB: =============== DONE WITH MIGRATION ================ 46667.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46667.9 LDB: Largest compute 140 load 0.042010 is 14.0% of average load 0.299797 LDB: Average compute 0.010221 is 3.4% of average load 0.299797 LDB: TIME 46667.9 LOAD: AVG 0.299797 MAX 0.32037 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46667.9 LOAD: AVG 0.299797 MAX 0.32037 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46667.9 LOAD: AVG 0.299797 MAX 0.316267 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46667.9 LDB: =============== DONE WITH MIGRATION ================ 46667.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47976000 549.819 459.821 35.5185 459.821 521.194 144.671 35.5185 144.671 247.801 GPRESSURE: 47976000 515.922 457.807 46.1837 436.444 641.118 58.6002 118.156 60.2413 168.864 PRESSAVG: 47976000 -45.5211 -27.3868 21.3824 -27.3868 73.9504 27.3158 21.3824 27.3158 14.6592 GPRESSAVG: 47976000 -45.061 -27.4108 20.5031 -27.4641 74.9467 27.9382 24.6382 27.0255 13.6464 TIMING: 47976000 CPU: 46666.5, 0.0085447/step Wall: 46666.5, 0.0085447/step, 4.80402 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47976000 1823.4171 10189.4213 6916.0121 88.0490 -68000.5372 -474.8252 0.0000 0.0000 22188.4701 -27269.9928 313.6049 -49458.4629 -27095.3302 310.5852 439.6051 441.9683 311351.1850 14.3628 14.5107 PRESSURE: 47976500 -783.113 -54.5751 -60.2374 -54.5751 -145.174 6.45681 -60.2374 6.45681 -225.026 GPRESSURE: 47976500 -612.561 -100.602 -16.9483 -43.4349 -203.603 31.1779 76.8522 -56.316 -244.65 PRESSAVG: 47976500 14.6764 41.8799 43.0466 41.8799 -10.3279 -31.65 43.0466 -31.65 2.27151 GPRESSAVG: 47976500 13.7059 44.4462 42.2822 41.774 -10.2645 -30.7756 42.402 -30.916 0.576916 TIMING: 47976500 CPU: 46670.7, 0.00843459/step Wall: 46670.7, 0.00843459/step, 4.74094 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47976500 1824.9712 10392.4554 6892.1613 85.5811 -67454.6715 -902.9253 0.0000 0.0000 21762.6943 -27399.7335 307.5871 -49162.4278 -27226.3357 310.0791 -384.4380 -353.6048 310931.3457 2.2067 1.3395 PRESSURE: 47977000 -306.738 -387.437 -47.5135 -387.437 -219.23 -327.713 -47.5135 -327.713 -784.067 GPRESSURE: 47977000 -367.917 -273.737 17.2822 -155.486 -139.798 -178.808 -261.92 -375.249 -737.781 PRESSAVG: 47977000 -16.9554 -21.9904 8.86972 -21.9904 -14.3916 -2.42629 8.86972 -2.42629 7.81365 GPRESSAVG: 47977000 -14.3421 -23.7756 8.53497 -23.3426 -14.5634 -5.03678 7.7904 -2.2326 8.6539 TIMING: 47977000 CPU: 46674.9, 0.00852934/step Wall: 46674.9, 0.00852934/step, 4.79302 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47977000 1864.3689 10329.2079 6888.0010 76.8630 -67630.5301 -750.8982 0.0000 0.0000 21883.6939 -27339.2936 309.2973 -49222.9875 -27174.8720 308.9848 -436.6781 -415.1653 311375.5604 -7.8445 -6.7505 PRESSURE: 47977500 391.157 222.76 -9.3366 222.76 -37.1418 -173.903 -9.3366 -173.903 121.471 GPRESSURE: 47977500 515.217 319.927 -27.8192 184.906 -109.743 -104.901 179.86 -210.193 104.033 PRESSAVG: 47977500 49.4709 22.8555 -5.39622 22.8555 -17.898 5.0951 -5.39622 5.0951 -2.5306 GPRESSAVG: 47977500 49.2515 24.4832 -4.21917 22.8634 -19.6692 7.36999 -5.07499 2.89737 -2.97309 TIMING: 47977500 CPU: 46679.2, 0.00853205/step Wall: 46679.2, 0.00853205/step, 4.79335 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47977500 1847.9702 10269.5583 6855.2754 85.2997 -68047.3895 -394.9797 0.0000 0.0000 21892.9884 -27491.2772 309.4287 -49384.2656 -27324.5023 308.7824 158.4954 169.8357 310291.5475 9.6808 8.8697 LDB: ============= START OF LOAD BALANCING ============== 46681.2 LDB: ============== END OF LOAD BALANCING =============== 46681.2 LDB: =============== DONE WITH MIGRATION ================ 46681.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46681.5 LDB: Largest compute 145 load 0.042860 is 14.3% of average load 0.300642 LDB: Average compute 0.010243 is 3.4% of average load 0.300642 LDB: TIME 46681.5 LOAD: AVG 0.300642 MAX 0.329126 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46681.5 LOAD: AVG 0.300642 MAX 0.329126 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46681.5 LOAD: AVG 0.300642 MAX 0.317042 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46681.5 LDB: =============== DONE WITH MIGRATION ================ 46681.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47978000 -218.867 -1.67746 -251.627 -1.67746 -53.8071 -10.4043 -251.627 -10.4043 94.5357 GPRESSURE: 47978000 -40.2151 -145.226 -288.505 126.835 -58.9458 -45.03 -121.265 189.83 9.93429 PRESSAVG: 47978000 -5.74428 17.8948 -26.4349 17.8948 7.49901 15.2734 -26.4349 15.2734 29.5171 GPRESSAVG: 47978000 -4.93259 17.9118 -28.1532 15.8889 7.0664 14.1963 -26.5231 13.7136 30.0172 TIMING: 47978000 CPU: 46683.4, 0.00843979/step Wall: 46683.4, 0.00843979/step, 4.74035 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47978000 1889.4795 10393.1335 6831.5060 76.5428 -67989.5138 -360.4084 0.0000 0.0000 22075.5785 -27083.6819 312.0093 -49159.2604 -26907.4672 310.2462 -59.3794 -29.7422 311297.6237 10.4239 10.7170 PRESSURE: 47978500 -1.45071 -407.826 -25.6899 -407.826 -510.843 -196.661 -25.6899 -196.661 -62.431 GPRESSURE: 47978500 14.0862 -423.424 -134.16 -363.717 -415.102 -158.734 -95.6995 -142.367 -135.517 PRESSAVG: 47978500 -43.1246 -80.8139 47.0056 -80.8139 10.5455 82.7324 47.0056 82.7324 -30.2068 GPRESSAVG: 47978500 -43.1163 -80.0464 47.4725 -80.2917 11.0705 84.3961 47.6866 81.6123 -29.8011 TIMING: 47978500 CPU: 46687.7, 0.00847615/step Wall: 46687.7, 0.00847615/step, 4.7596 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47978500 1895.7824 10303.5588 6898.7882 78.9796 -67596.0459 -592.0507 0.0000 0.0000 22009.8719 -27001.1157 311.0807 -49010.9876 -26828.8172 311.1671 -191.5750 -178.8440 311777.3927 -20.9286 -20.6156 PRESSURE: 47979000 -268.824 -219.673 -225.484 -219.673 -330.152 22.4538 -225.484 22.4538 -332.809 GPRESSURE: 47979000 -219.464 -10.9462 -232.743 -2.14889 -88.0826 -62.5225 61.1346 71.9776 -501.454 PRESSAVG: 47979000 -48.0033 -14.8999 -23.4162 -14.8999 18.8555 9.71548 -23.4162 9.71548 21.4696 GPRESSAVG: 47979000 -46.6173 -16.3664 -24.9602 -14.2018 17.3368 8.67641 -23.2366 9.73654 20.12 TIMING: 47979000 CPU: 46691.9, 0.00849791/step Wall: 46691.9, 0.00849791/step, 4.77063 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47979000 1810.8046 10276.6168 6827.0364 80.3363 -67573.6853 -613.4771 0.0000 0.0000 22001.0803 -27191.2880 310.9564 -49192.3682 -27019.0239 309.9987 -310.5951 -269.6669 312106.3520 -2.5594 -3.0535 LDB: ============= START OF LOAD BALANCING ============== 46694.7 LDB: ============== END OF LOAD BALANCING =============== 46694.7 LDB: =============== DONE WITH MIGRATION ================ 46694.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46695.1 LDB: Largest compute 3237 load 0.040688 is 13.6% of average load 0.300211 LDB: Average compute 0.010232 is 3.4% of average load 0.300211 LDB: TIME 46695.1 LOAD: AVG 0.300211 MAX 0.329266 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46695.1 LOAD: AVG 0.300211 MAX 0.329266 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46695.1 LOAD: AVG 0.300211 MAX 0.316681 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46695.1 LDB: =============== DONE WITH MIGRATION ================ 46695.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47979500 -125.199 -107.247 245.417 -107.247 27.7934 35.7632 245.417 35.7632 223.097 GPRESSURE: 47979500 12.1807 -98.3865 294.773 -140.548 -83.3903 -28.5965 180.36 -56.4214 191.486 PRESSAVG: 47979500 -14.4243 -27.1507 13.2485 -27.1507 28.5598 3.85984 13.2485 3.85984 -9.84688 GPRESSAVG: 47979500 -16.0214 -26.8411 15.9564 -26.8127 30.3043 5.1344 12.1949 3.34418 -8.78326 TIMING: 47979500 CPU: 46696.2, 0.00849096/step Wall: 46696.2, 0.00849096/step, 4.76555 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47979500 1851.6113 10345.8083 6916.9658 84.7362 -67577.1960 -636.5646 0.0000 0.0000 21871.2014 -27143.4374 309.1207 -49014.6388 -26978.0504 310.6023 41.8973 40.0923 310969.6617 1.4295 1.8332 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 -602.505 91.9846 107.275 91.9846 -575.371 8.08731 107.275 8.08731 -877.561 GPRESSURE: 47980000 -628.362 360.711 85.4082 45.8969 -534.04 -60.6523 -166.914 65.7297 -754.192 PRESSAVG: 47980000 -21.1075 18.7235 -24.6672 18.7235 47.7632 -27.008 -24.6672 -27.008 2.86297 GPRESSAVG: 47980000 -20.3477 16.127 -25.5052 19.0703 46.124 -29.0278 -22.8712 -26.2951 4.82321 TIMING: 47980000 CPU: 46700.4, 0.00847229/step Wall: 46700.4, 0.00847229/step, 4.7539 hours remaining, 3875.628906 MB of memory 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 1832.1308 10217.6781 6868.7090 87.1991 -67405.7281 -864.2503 0.0000 0.0000 22027.1028 -27237.1587 311.3242 -49264.2615 -27056.1815 310.6092 -685.1460 -638.8646 311318.7903 9.8395 10.1998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47980000 PRESSURE: 47980500 -55.4747 114.319 144.739 114.319 -136.464 -19.156 144.739 -19.156 93.0958 GPRESSURE: 47980500 -48.6407 82.2567 161.864 113.31 -66.3932 -6.22307 134.014 -110 81.2787 PRESSAVG: 47980500 18.9402 74.982 15.8038 74.982 21.9888 -15.4875 15.8038 -15.4875 26.3067 GPRESSAVG: 47980500 20.9631 77.0636 16.6909 74.5241 21.6476 -14.4172 13.4904 -15.335 26.6086 TIMING: 47980500 CPU: 46704.7, 0.00857326/step Wall: 46704.7, 0.00857326/step, 4.80936 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47980500 1863.7014 10475.5529 6891.2925 80.1734 -67644.7996 -556.9804 0.0000 0.0000 21891.5214 -26999.5386 309.4079 -48891.0600 -26822.3600 309.8907 -32.9477 -11.2517 312253.9516 22.4119 23.0731 LDB: ============= START OF LOAD BALANCING ============== 46708.4 LDB: ============== END OF LOAD BALANCING =============== 46708.4 LDB: =============== DONE WITH MIGRATION ================ 46708.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46708.7 LDB: Largest compute 103 load 0.045021 is 15.0% of average load 0.300433 LDB: Average compute 0.010224 is 3.4% of average load 0.300433 LDB: TIME 46708.7 LOAD: AVG 0.300433 MAX 0.326807 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46708.7 LOAD: AVG 0.300433 MAX 0.326807 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46708.7 LOAD: AVG 0.300433 MAX 0.31673 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46708.7 LDB: =============== DONE WITH MIGRATION ================ 46708.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47981000 528.851 -166.475 107.618 -166.475 607.331 177.524 107.618 177.524 108.141 GPRESSURE: 47981000 344.932 -302.283 64.0995 -143.733 767.587 156.742 -52.0098 140.588 203.589 PRESSAVG: 47981000 -8.19939 37.7952 43.6424 37.7952 13.3604 23.2319 43.6424 23.2319 -4.63925 GPRESSAVG: 47981000 -8.82459 35.8624 43.362 39.0219 12.4268 24.5911 43.5075 21.0006 -3.4132 TIMING: 47981000 CPU: 46709, 0.00853078/step Wall: 46709, 0.00853078/step, 4.78434 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47981000 1821.1129 10327.1800 6937.2132 86.6692 -67667.7262 -548.9760 0.0000 0.0000 22249.9289 -26794.5980 314.4736 -49044.5269 -26611.3955 311.4921 414.7742 438.7028 311804.0746 0.1739 0.0630 PRESSURE: 47981500 550.362 57.5999 407.149 57.5999 150.394 247.714 407.149 247.714 -214.034 GPRESSURE: 47981500 552.6 -24.9616 415.203 202.869 169.723 91.4339 166.624 146.655 -127.747 PRESSAVG: 47981500 -17.4124 91.1615 24.4251 91.1615 18.196 109.078 24.4251 109.078 4.17244 GPRESSAVG: 47981500 -17.3845 93.2343 23.5642 90.3132 19.5711 105.61 22.0085 108.848 3.68345 TIMING: 47981500 CPU: 46713.2, 0.00846211/step Wall: 46713.2, 0.00846211/step, 4.74466 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47981500 1815.7577 10339.2042 6865.4474 72.3673 -67818.0210 -563.3306 0.0000 0.0000 22099.9915 -27188.5836 312.3544 -49288.5751 -27010.5206 311.1599 162.2402 198.1921 311206.8942 1.6520 1.9567 PRESSURE: 47982000 30.5728 163.786 -220.347 163.786 604.442 -268.069 -220.347 -268.069 -787.258 GPRESSURE: 47982000 63.9949 171.534 -222.545 88.2952 612.278 -201.819 -290.501 -132.175 -712.819 PRESSAVG: 47982000 -64.7231 90.1083 29.7932 90.1083 31.7444 5.57717 29.7932 5.57717 -2.58864 GPRESSAVG: 47982000 -63.5014 91.9662 30.334 88.2573 32.8913 8.31636 30.6213 6.2575 -2.27691 TIMING: 47982000 CPU: 46717.4, 0.00850148/step Wall: 46717.4, 0.00850148/step, 4.76555 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47982000 1944.6739 10254.1337 6891.5612 71.3064 -67957.3328 -580.7050 0.0000 0.0000 21680.9574 -27695.4051 306.4319 -49376.3625 -27512.2582 309.2534 -50.7478 -12.1821 310702.9035 -11.8558 -10.9623 LDB: ============= START OF LOAD BALANCING ============== 46721.9 LDB: ============== END OF LOAD BALANCING =============== 46721.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46721.9 LDB: ============= START OF LOAD BALANCING ============== 46722.3 LDB: Largest compute 1414 load 0.041400 is 13.8% of average load 0.300143 LDB: Average compute 0.010267 is 3.4% of average load 0.300143 LDB: TIME 46722.3 LOAD: AVG 0.300143 MAX 0.320103 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46722.3 LOAD: AVG 0.300143 MAX 0.320103 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46722.3 LOAD: AVG 0.300143 MAX 0.316588 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46722.3 LDB: =============== DONE WITH MIGRATION ================ 46722.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47982500 -99.4893 240.252 -128.071 240.252 137.204 117.594 -128.071 117.594 -583.819 GPRESSURE: 47982500 -85.2003 195.176 -68.3739 334.231 160.29 67.3726 -161.19 305.392 -622.954 PRESSAVG: 47982500 16.2068 46.0885 -14.0479 46.0885 -11.4551 -51.9635 -14.0479 -51.9635 -8.76049 GPRESSAVG: 47982500 16.5718 46.7544 -14.061 46.7053 -12.4535 -53.1128 -12.737 -50.1912 -9.67528 TIMING: 47982500 CPU: 46721.7, 0.00845897/step Wall: 46721.7, 0.00845897/step, 4.74055 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47982500 1922.2798 10273.0339 6855.9916 76.6926 -67847.0706 -600.3076 0.0000 0.0000 21956.9105 -27362.4697 310.3321 -49319.3802 -27191.4410 308.7579 -182.0350 -182.6215 310290.2724 -1.3362 -1.8523 PRESSURE: 47983000 -132.119 -354.497 21.9748 -354.497 -384.013 277.467 21.9748 277.467 -19.6606 GPRESSURE: 47983000 -268.483 -401.164 -5.05553 -115.7 -280.907 224.096 -97.8105 516.071 12.2372 PRESSAVG: 47983000 23.1428 -19.3316 -0.0106682 -19.3316 -43.5384 40.6055 -0.0106682 40.6055 19.5371 GPRESSAVG: 47983000 23.0011 -17.5327 -2.40963 -18.2318 -41.2607 42.338 0.93248 38.78 20.7716 TIMING: 47983000 CPU: 46725.9, 0.00846946/step Wall: 46725.9, 0.00846945/step, 4.74525 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47983000 1856.4793 10320.8529 6919.0750 75.0379 -67568.0390 -677.8258 0.0000 0.0000 21823.1663 -27251.2534 308.4418 -49074.4197 -27080.9872 310.5322 -178.5978 -179.0508 312011.2293 -0.2862 0.8373 PRESSURE: 47983500 -163.721 425.819 -372.366 425.819 -231.698 148.147 -372.366 148.147 -158.276 GPRESSURE: 47983500 -171.498 421.255 -469.538 236.443 -191.47 185.945 -228.271 101.205 -162.596 PRESSAVG: 47983500 6.79046 37.5504 31.7148 37.5504 -43.7681 -9.58523 31.7148 -9.58523 29.3243 GPRESSAVG: 47983500 5.62455 36.0172 30.7362 37.5432 -44.148 -10.6896 31.1039 -10.5507 28.8587 TIMING: 47983500 CPU: 46730.1, 0.00847505/step Wall: 46730.1, 0.00847505/step, 4.74721 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47983500 1903.8967 10260.7063 6842.2854 84.3949 -67763.2123 -634.7383 0.0000 0.0000 22016.1009 -27290.5663 311.1687 -49306.6672 -27116.2218 311.1962 -184.5650 -175.1881 311525.5056 -2.5511 -3.2216 LDB: ============= START OF LOAD BALANCING ============== 46735.5 LDB: ============== END OF LOAD BALANCING =============== 46735.5 LDB: =============== DONE WITH MIGRATION ================ 46735.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46735.8 LDB: Largest compute 140 load 0.040945 is 13.7% of average load 0.299915 LDB: Average compute 0.010230 is 3.4% of average load 0.299915 LDB: TIME 46735.8 LOAD: AVG 0.299915 MAX 0.32708 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46735.8 LOAD: AVG 0.299915 MAX 0.32708 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46735.8 LOAD: AVG 0.299915 MAX 0.316296 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46735.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46735.8 PRESSURE: 47984000 170.963 70.72 -121.075 70.72 -166.826 223.99 -121.075 223.99 -54.4509 GPRESSURE: 47984000 81.4575 72.8093 -148.36 84.0921 -210.46 99.5862 -5.19793 217.511 161.362 PRESSAVG: 47984000 -4.70207 5.09976 43.7157 5.09976 16.0386 16.1606 43.7157 16.1606 -22.9077 GPRESSAVG: 47984000 -5.51248 4.4239 44.6158 6.92466 14.9459 15.4274 44.577 16.1359 -21.3913 TIMING: 47984000 CPU: 46734.4, 0.00846008/step Wall: 46734.4, 0.00846008/step, 4.73764 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47984000 1865.7551 10306.7228 6835.8460 87.7944 -67840.2919 -612.4666 0.0000 0.0000 22025.9159 -27330.7242 311.3074 -49356.6401 -27145.4472 310.1983 -16.7714 10.7864 311142.8271 -3.8571 -3.9860 PRESSURE: 47984500 304.512 531.447 -52.2829 531.447 -536.185 216.86 -52.2829 216.86 -292.243 GPRESSURE: 47984500 346.985 375.983 22.8687 568.809 -507.324 211.324 -151.643 312.625 -374.388 PRESSAVG: 47984500 1.05404 77.5893 40.6525 77.5893 3.61253 3.31967 40.6525 3.31967 -15.7028 GPRESSAVG: 47984500 1.75439 78.7229 39.4057 77.8763 2.167 1.58141 40.9304 4.62135 -14.8686 TIMING: 47984500 CPU: 46738.5, 0.00836048/step Wall: 46738.5, 0.00836048/step, 4.68071 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47984500 1924.1556 10406.0383 6842.4794 85.7493 -67684.7276 -611.5886 0.0000 0.0000 22108.9706 -26928.9230 312.4813 -49037.8937 -26761.3822 311.1983 -174.6388 -178.2420 312120.2694 -3.6787 -3.6491 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 -448.64 349.125 -46.22 349.125 -355.423 -114.976 -46.22 -114.976 -545.055 GPRESSURE: 47985000 -494.155 235.343 -110.393 179.135 -333.203 -35.3488 73.9 -59.4724 -414.123 PRESSAVG: 47985000 -0.486272 20.3867 67.511 20.3867 -19.7367 -24.5607 67.511 -24.5607 -8.47581 GPRESSAVG: 47985000 0.307014 18.0797 67.039 18.4076 -21.1063 -23.7609 68.8957 -25.123 -8.40253 TIMING: 47985000 CPU: 46742.8, 0.00843071/step Wall: 46742.8, 0.00843071/step, 4.71885 hours remaining, 3875.628906 MB of memory 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 1846.9390 10360.7649 6901.8331 85.3089 -67486.6346 -808.5005 0.0000 0.0000 21964.7104 -27135.5787 310.4424 -49100.2891 -26965.1872 311.6331 -449.7062 -413.8269 312493.3109 -9.5662 -9.7339 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47985000 PRESSURE: 47985500 -251.397 -49.8604 -219.684 -49.8604 459.108 -212.881 -219.684 -212.881 -90.2643 GPRESSURE: 47985500 -165.652 77.7095 -199.085 25.1232 376.506 -194.324 -75.8095 -129.962 18.951 PRESSAVG: 47985500 -3.78954 20.3218 -46.7446 20.3218 -0.121101 -4.81057 -46.7446 -4.81057 3.21554 GPRESSAVG: 47985500 -3.61275 23.2455 -46.7098 20.1641 -1.94353 -4.67448 -46.6304 -4.81428 2.88897 TIMING: 47985500 CPU: 46747, 0.00847982/step Wall: 46747, 0.00847982/step, 4.74517 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47985500 1855.5467 10301.3814 6880.8319 87.4754 -67888.8127 -573.0015 0.0000 0.0000 22241.4275 -27095.1513 314.3534 -49336.5788 -26931.4627 310.8433 39.1491 76.6017 311787.7725 -0.2317 -0.8891 LDB: ============= START OF LOAD BALANCING ============== 46749 LDB: ============== END OF LOAD BALANCING =============== 46749 LDB: =============== DONE WITH MIGRATION ================ 46749 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46749.3 LDB: Largest compute 2882 load 0.040102 is 13.4% of average load 0.299157 LDB: Average compute 0.010228 is 3.4% of average load 0.299157 LDB: TIME 46749.3 LOAD: AVG 0.299157 MAX 0.324536 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46749.3 LOAD: AVG 0.299157 MAX 0.324536 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46749.3 LOAD: AVG 0.299157 MAX 0.315293 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46749.3 LDB: =============== DONE WITH MIGRATION ================ 46749.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47986000 242.675 -69.1812 200.645 -69.1812 -248.584 7.97204 200.645 7.97204 277.009 GPRESSURE: 47986000 380.87 -189.513 239.391 -81.3962 -172.205 -43.9461 228.344 142.81 131.018 PRESSAVG: 47986000 9.75896 -14.8249 -10.5736 -14.8249 8.47097 0.538695 -10.5736 0.538695 11.8512 GPRESSAVG: 47986000 8.29406 -13.7669 -10.893 -13.447 6.61786 -0.363125 -15.1553 2.01165 9.86326 TIMING: 47986000 CPU: 46751.3, 0.00853039/step Wall: 46751.3, 0.00853039/step, 4.77228 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47986000 1885.2169 10345.1240 6898.6993 98.9049 -67804.2124 -541.9528 0.0000 0.0000 21953.1170 -27165.1031 310.2785 -49118.2200 -26989.2169 311.0828 90.3668 113.2279 312270.1229 10.0270 8.2584 PRESSURE: 47986500 -348.753 -130.786 -292.721 -130.786 887.258 231.13 -292.721 231.13 426.277 GPRESSURE: 47986500 -181.682 -176.196 -132.915 -249.35 743.518 171.381 -371.106 146.903 474.906 PRESSAVG: 47986500 -2.4313 -2.77863 -11.1839 -2.77863 -11.9022 -118.015 -11.1839 -118.015 43.9635 GPRESSAVG: 47986500 -3.46347 -0.928862 -9.92583 -4.09809 -11.4308 -116.304 -9.18373 -117.785 45.7887 TIMING: 47986500 CPU: 46755.5, 0.00845024/step Wall: 46755.5, 0.00845024/step, 4.72627 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47986500 1879.2143 10423.0933 6876.5801 89.4472 -68055.8323 -413.3931 0.0000 0.0000 21848.6753 -27352.2152 308.8024 -49200.8905 -27189.3314 310.2359 321.5938 345.5805 311228.2284 9.8767 10.2981 PRESSURE: 47987000 -46.4061 -242.19 26.5987 -242.19 124.489 96.8046 26.5987 96.8046 -68.7793 GPRESSURE: 47987000 -166.54 -277.634 171.396 -21.744 193.876 210.183 -5.61211 -63.6507 -12.19 PRESSAVG: 47987000 -11.7867 20.8918 1.85593 20.8918 -39.3651 -12.3864 1.85593 -12.3864 -11.564 GPRESSAVG: 47987000 -15.1726 18.9124 2.08837 20.8015 -40.5456 -12.7906 2.20774 -11.7111 -11.7249 TIMING: 47987000 CPU: 46759.7, 0.00841855/step Wall: 46759.7, 0.00841854/step, 4.70737 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47987000 1875.3237 10426.3840 6927.7824 87.8723 -67672.5205 -709.3436 0.0000 0.0000 21859.4667 -27205.0348 308.9549 -49064.5016 -27028.9169 310.8960 3.1011 5.0487 311097.3785 -20.9053 -22.4811 LDB: ============= START OF LOAD BALANCING ============== 46762.5 LDB: ============== END OF LOAD BALANCING =============== 46762.5 LDB: =============== DONE WITH MIGRATION ================ 46762.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46762.8 LDB: Largest compute 1400 load 0.042120 is 14.0% of average load 0.300438 LDB: Average compute 0.010255 is 3.4% of average load 0.300438 LDB: TIME 46762.9 LOAD: AVG 0.300438 MAX 0.31696 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46762.9 LOAD: AVG 0.300438 MAX 0.31696 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46762.9 LOAD: AVG 0.300438 MAX 0.31696 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46762.9 LDB: =============== DONE WITH MIGRATION ================ 46762.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47987500 734.632 -255.071 165.234 -255.071 -190.784 -17.6049 165.234 -17.6049 -161.311 GPRESSURE: 47987500 758.403 -271.291 199.793 -244.073 -98.1636 -28.6569 126.559 -152.233 -233.753 PRESSAVG: 47987500 25.9927 46.3442 -51.301 46.3442 18.2203 -15.8326 -51.301 -15.8326 -12.8553 GPRESSAVG: 47987500 26.3958 46.413 -50.9813 46.1442 16.6031 -16.231 -54.3925 -13.8975 -13.1658 TIMING: 47987500 CPU: 46763.9, 0.00846622/step Wall: 46763.9, 0.00846622/step, 4.73285 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47987500 1861.6784 10337.6397 6915.6683 75.1875 -68053.2941 -442.5367 0.0000 0.0000 21914.6711 -27390.9858 309.7351 -49305.6569 -27213.4850 310.0117 127.5120 142.1622 310382.1088 10.4526 9.9444 PRESSURE: 47988000 -365.668 -349.759 33.7419 -349.759 244.463 -184.577 33.7419 -184.577 367.036 GPRESSURE: 47988000 -340.353 -244.088 -48.3663 -202.137 323.41 64.3271 62.743 -233.777 302.644 PRESSAVG: 47988000 0.191178 53.6111 1.53467 53.6111 11.4172 -17.6893 1.53467 -17.6893 33.5668 GPRESSAVG: 47988000 0.976744 54.3576 -0.207326 52.5859 11.9837 -17.8918 3.54866 -16.4246 36.0476 TIMING: 47988000 CPU: 46768.2, 0.00844666/step Wall: 46768.2, 0.00844666/step, 4.72074 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47988000 1864.8154 10426.8033 6825.4548 90.9285 -67789.2741 -549.1239 0.0000 0.0000 22111.0406 -27019.3553 312.5105 -49130.3959 -26846.0081 310.9178 81.9433 95.2336 310578.1333 15.0584 16.3360 PRESSURE: 47988500 70.1611 -20.479 275.625 -20.479 8.11344 213.715 275.625 213.715 -199.945 GPRESSURE: 47988500 27.4753 -133.229 150.339 -72.7917 50.9266 160.64 384.784 -69.2183 -108.227 PRESSAVG: 47988500 -19.4177 -29.8303 61.5855 -29.8303 43.1919 -9.78316 61.5855 -9.78316 34.5334 GPRESSAVG: 47988500 -19.7371 -29.7292 61.817 -30.7719 42.0139 -10.9899 59.0214 -10.6425 34.0827 TIMING: 47988500 CPU: 46772.4, 0.00846971/step Wall: 46772.4, 0.00846971/step, 4.73245 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47988500 1858.4067 10272.1208 6840.5522 79.0439 -67476.1212 -762.9169 0.0000 0.0000 22181.9295 -27006.9851 313.5125 -49188.9146 -26838.6003 311.4001 -40.5567 -9.9418 310973.8171 19.4358 18.7865 LDB: ============= START OF LOAD BALANCING ============== 46776.1 LDB: ============== END OF LOAD BALANCING =============== 46776.1 LDB: =============== DONE WITH MIGRATION ================ 46776.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46776.4 LDB: Largest compute 2961 load 0.042211 is 14.0% of average load 0.300894 LDB: Average compute 0.010243 is 3.4% of average load 0.300894 LDB: TIME 46776.4 LOAD: AVG 0.300894 MAX 0.323932 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46776.4 LOAD: AVG 0.300894 MAX 0.323932 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46776.4 LOAD: AVG 0.300894 MAX 0.317252 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46776.4 LDB: =============== DONE WITH MIGRATION ================ 46776.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47989000 -124.899 -134.753 68.2233 -134.753 147.612 -62.0096 68.2233 -62.0096 -613.317 GPRESSURE: 47989000 -121.246 -113.977 298.788 -171.795 182.547 -46.2918 108.562 -166.381 -599.486 PRESSAVG: 47989000 1.11565 -28.7622 32.1169 -28.7622 38.8185 -30.6255 32.1169 -30.6255 -25.2716 GPRESSAVG: 47989000 0.369057 -29.5703 32.409 -29.8188 40.604 -30.3434 34.1501 -29.2194 -21.1248 TIMING: 47989000 CPU: 46776.6, 0.00847177/step Wall: 46776.6, 0.00847177/step, 4.73242 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47989000 1841.1216 10443.1728 6824.0700 85.8006 -67899.3012 -579.3625 0.0000 0.0000 21920.3551 -27364.1437 309.8155 -49284.4988 -27187.5673 310.7488 -196.8678 -179.3946 312488.1448 4.8875 6.6161 PRESSURE: 47989500 63.6936 -6.30168 102.278 -6.30168 -347.52 -62.3 102.278 -62.3 -159.742 GPRESSURE: 47989500 284.523 165.591 -44.8359 -61.5984 -551.719 -85.0433 -48.9304 -111.511 -162.372 PRESSAVG: 47989500 -6.94099 -47.7408 9.22438 -47.7408 -23.3606 47.44 9.22438 47.44 1.13097 GPRESSAVG: 47989500 -5.57027 -45.7082 10.8919 -46.4212 -25.1415 48.4852 9.77588 47.3268 -1.0521 TIMING: 47989500 CPU: 46780.8, 0.00837825/step Wall: 46780.8, 0.00837825/step, 4.67902 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47989500 1865.8687 10403.2325 6837.4621 75.9813 -68029.0188 -449.8542 0.0000 0.0000 21807.8392 -27488.4891 308.2252 -49296.3283 -27311.4476 309.2275 -147.8560 -143.1890 311369.7250 -9.7235 -10.5880 PRESSURE: 47990000 52.9522 -115.126 -3.14839 -115.126 36.5314 -506.095 -3.14839 -506.095 35.3787 GPRESSURE: 47990000 11.2335 -297.253 21.27 47.7661 91.5548 -484.103 55.5823 -553.316 28.5042 PRESSAVG: 47990000 13.2648 -19.3092 5.17438 -19.3092 -9.48408 11.757 5.17438 11.757 3.64356 GPRESSAVG: 47990000 12.8583 -19.0553 4.40561 -20.3919 -10.0747 11.5977 5.86739 11.2784 1.34179 TIMING: 47990000 CPU: 46785, 0.00842645/step Wall: 46785, 0.00842645/step, 4.70477 hours remaining, 3875.628906 MB of memory 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 1863.9696 10363.1525 6867.2302 82.5045 -67878.8633 -682.2386 0.0000 0.0000 21973.6195 -27410.6255 310.5683 -49384.2450 -27244.1085 309.8535 41.6207 43.7642 310620.2775 2.4748 1.3751 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47990000 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 LDB: ============= START OF LOAD BALANCING ============== 46789.6 LDB: ============== END OF LOAD BALANCING =============== 46789.6 LDB: =============== DONE WITH MIGRATION ================ 46789.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46790 LDB: Largest compute 2970 load 0.043105 is 14.4% of average load 0.299845 LDB: Average compute 0.010249 is 3.4% of average load 0.299845 LDB: TIME 46790 LOAD: AVG 0.299845 MAX 0.323781 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46790 LOAD: AVG 0.299845 MAX 0.323781 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46790 LOAD: AVG 0.299845 MAX 0.316311 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46790 LDB: =============== DONE WITH MIGRATION ================ 46790 Info: useSync: 1 useProxySync: 0 PRESSURE: 47990500 -700.77 -91.7141 -85.832 -91.7141 156.426 29.8525 -85.832 29.8525 -824.172 GPRESSURE: 47990500 -670.668 -131.237 -104.341 34.5277 59.7081 -113.276 -82.113 -78.732 -698.006 PRESSAVG: 47990500 64.9577 -7.31299 -41.8501 -7.31299 -5.90178 45.8956 -41.8501 45.8956 -21.226 GPRESSAVG: 47990500 65.1482 -10.0813 -39.9784 -6.15704 -6.22982 44.1093 -40.9902 46.598 -19.71 TIMING: 47990500 CPU: 46789.4, 0.0087079/step Wall: 46789.4, 0.00870789/step, 4.8607 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47990500 1845.6017 10258.9639 6888.7987 85.2534 -67548.1081 -728.3976 0.0000 0.0000 21969.4410 -27228.4470 310.5092 -49197.8880 -27050.4893 310.0013 -456.1721 -436.3221 309865.4924 12.6100 13.0695 PRESSURE: 47991000 132.508 118.768 -45.5642 118.768 536.079 196.17 -45.5642 196.17 -67.7767 GPRESSURE: 47991000 326.598 39.547 -102.521 -4.94215 274.676 136.287 -19.1544 299.483 -50.5956 PRESSAVG: 47991000 14.3712 3.21896 4.88035 3.21896 11.4837 64.8185 4.88035 64.8185 -12.8924 GPRESSAVG: 47991000 14.121 4.27482 5.09736 1.02716 13.8015 65.7478 5.5061 62.856 -12.6824 TIMING: 47991000 CPU: 46793.6, 0.00842386/step Wall: 46793.6, 0.00842386/step, 4.70098 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47991000 1904.0200 10396.8389 6777.6779 81.3092 -67828.1562 -732.4278 0.0000 0.0000 21898.5220 -27502.2158 309.5069 -49400.7379 -27330.0706 309.5063 200.2702 183.5594 309778.6879 4.3209 5.0800 PRESSURE: 47991500 -156.96 -53.1389 -23.9546 -53.1389 647.87 -286.236 -23.9546 -286.236 68.6208 GPRESSURE: 47991500 -59.1184 -288.581 152.068 -79.3172 597.808 -369.11 14.0489 -283.691 65.9253 PRESSAVG: 47991500 -46.4386 -15.4826 -77.6399 -15.4826 32.8593 -0.576276 -77.6399 -0.576276 5.92689 GPRESSAVG: 47991500 -46.0069 -14.9187 -77.6185 -15.6838 29.601 0.789683 -78.2711 -1.83467 4.47362 TIMING: 47991500 CPU: 46797.8, 0.00841893/step Wall: 46797.8, 0.00841893/step, 4.69706 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47991500 1899.0618 10454.6727 6827.5672 92.2833 -67968.3828 -557.8757 0.0000 0.0000 22072.6039 -27180.0696 311.9673 -49252.6735 -27002.0653 309.7244 186.5104 201.5381 310133.4862 -2.5508 -3.9774 LDB: ============= START OF LOAD BALANCING ============== 46803.2 LDB: ============== END OF LOAD BALANCING =============== 46803.2 LDB: =============== DONE WITH MIGRATION ================ 46803.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46803.5 LDB: Largest compute 2970 load 0.041987 is 14.0% of average load 0.300368 LDB: Average compute 0.010243 is 3.4% of average load 0.300368 LDB: TIME 46803.5 LOAD: AVG 0.300368 MAX 0.327646 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46803.5 LOAD: AVG 0.300368 MAX 0.327646 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46803.5 LOAD: AVG 0.300368 MAX 0.31689 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46803.5 LDB: =============== DONE WITH MIGRATION ================ 46803.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47992000 148.829 -462.376 -83.3279 -462.376 206.503 -163.525 -83.3279 -163.525 23.0258 GPRESSURE: 47992000 250.098 -385.501 -311.004 -429.979 206.432 -162.525 -9.00633 -109.404 -26.6933 PRESSAVG: 47992000 67.057 -46.1257 22.5563 -46.1257 -14.4348 -6.28605 22.5563 -6.28605 0.737757 GPRESSAVG: 47992000 68.5382 -46.2892 21.9965 -43.0676 -14.2392 -5.60729 22.7715 -3.81254 0.758242 TIMING: 47992000 CPU: 46802, 0.00846928/step Wall: 46802, 0.00846928/step, 4.72398 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47992000 1910.8580 10432.4957 6842.4091 91.9102 -67923.6518 -548.3612 0.0000 0.0000 21855.9020 -27338.4379 308.9045 -49194.3399 -27168.8787 310.4027 126.1193 143.2789 309809.5780 17.7866 18.3524 PRESSURE: 47992500 96.0888 193.484 402.65 193.484 238.592 -359.054 402.65 -359.054 -335.031 GPRESSURE: 47992500 273.706 122.045 413.042 218.82 255.576 -171.086 273.08 -354.16 -511.461 PRESSAVG: 47992500 59.1319 -15.9513 14.178 -15.9513 11.4838 -0.030174 14.178 -0.0301739 -20.5397 GPRESSAVG: 47992500 59.9715 -13.7945 16.8703 -15.109 11.7765 -0.704529 14.2045 -2.05865 -20.152 TIMING: 47992500 CPU: 46806.3, 0.00847264/step Wall: 46806.3, 0.00847264/step, 4.72467 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47992500 1834.7094 10346.7119 6857.6395 88.7844 -68047.4775 -508.3341 0.0000 0.0000 21932.2104 -27495.7561 309.9830 -49427.9665 -27320.5891 310.4608 -0.1170 5.9406 311170.4359 16.6920 17.1986 PRESSURE: 47993000 5.65551 203.598 -94.2711 203.598 469.22 8.95867 -94.2711 8.95867 7.56543 GPRESSURE: 47993000 55.5021 302.23 -0.680388 213.595 361.732 134.532 -129.294 -222.129 89.7782 PRESSAVG: 47993000 -19.4929 20.2338 -27.1574 20.2338 24.4907 -23.4929 -27.1574 -23.4929 -12.737 GPRESSAVG: 47993000 -21.0868 19.7435 -28.3446 20.2516 24.4384 -24.02 -26.465 -21.7677 -14.4184 TIMING: 47993000 CPU: 46810.5, 0.00843085/step Wall: 46810.5, 0.00843085/step, 4.7002 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47993000 1835.0199 10449.1152 6845.7529 89.6235 -67873.9718 -709.4146 0.0000 0.0000 21968.2319 -27395.6428 310.4921 -49363.8748 -27225.8994 310.3691 160.8136 169.0042 309892.0291 -2.5797 -3.6889 PRESSURE: 47993500 81.334 -23.4351 33.7759 -23.4351 -263.536 241.92 33.7759 241.92 249.089 GPRESSURE: 47993500 88.0801 27.2002 102.582 13.9248 -294.877 237.716 72.7906 89.2934 278.163 PRESSAVG: 47993500 6.62799 18.3732 -5.14686 18.3732 -21.0077 63.2193 -5.14686 63.2193 11.5324 GPRESSAVG: 47993500 8.25906 18.5979 -4.53778 18.3117 -21.9943 63.3685 -7.67837 64.2416 11.7522 TIMING: 47993500 CPU: 46814.7, 0.0084592/step Wall: 46814.7, 0.0084592/step, 4.71483 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47993500 1834.9322 10413.7845 6836.8081 82.4474 -67803.8046 -674.0005 0.0000 0.0000 21803.8584 -27505.9744 308.1689 -49309.8329 -27334.5459 309.7989 22.2958 23.7887 310438.8321 -0.9491 -0.6610 LDB: ============= START OF LOAD BALANCING ============== 46816.7 LDB: ============== END OF LOAD BALANCING =============== 46816.7 LDB: =============== DONE WITH MIGRATION ================ 46816.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46817 LDB: Largest compute 2970 load 0.042898 is 14.2% of average load 0.301061 LDB: Average compute 0.010226 is 3.4% of average load 0.301061 LDB: TIME 46817 LOAD: AVG 0.301061 MAX 0.323427 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46817 LOAD: AVG 0.301061 MAX 0.323427 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46817 LOAD: AVG 0.301061 MAX 0.317577 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46817 LDB: =============== DONE WITH MIGRATION ================ 46817 Info: useSync: 1 useProxySync: 0 PRESSURE: 47994000 -483.195 -118.107 15.802 -118.107 -133.59 41.1938 15.802 41.1938 -1384.42 GPRESSURE: 47994000 -576.879 -326.216 -137.63 5.38957 -201.372 95.9689 51.651 127.856 -1114.29 PRESSAVG: 47994000 35.2537 -43.2981 64.3237 -43.2981 -49.1976 86.9239 64.3237 86.9239 -14.3251 GPRESSAVG: 47994000 32.2548 -44.2208 62.6884 -45.1631 -49.1736 87.1326 63.135 87.9401 -12.8422 TIMING: 47994000 CPU: 46819, 0.00846773/step Wall: 46819, 0.00846774/step, 4.71841 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47994000 1866.2109 10426.6717 6833.9568 76.2792 -67649.5551 -876.8210 0.0000 0.0000 21870.6907 -27452.5669 309.1135 -49323.2575 -27292.3325 309.7599 -667.0696 -630.8477 311212.1842 -9.4230 -9.9204 PRESSURE: 47994500 399.49 155.932 -406.771 155.932 22.3424 208.518 -406.771 208.518 271.741 GPRESSURE: 47994500 426.137 61.171 -237.103 94.245 -67.0285 207.992 -260.03 289.342 330.806 PRESSAVG: 47994500 -8.7618 -5.16144 -22.5885 -5.16144 -20.2081 82.854 -22.5885 82.854 16.7974 GPRESSAVG: 47994500 -7.62166 -5.24063 -22.3104 -5.13021 -20.8517 84.8024 -23.4313 82.1362 17.7535 TIMING: 47994500 CPU: 46823.2, 0.00846799/step Wall: 46823.2, 0.00846799/step, 4.71737 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47994500 1820.5676 10334.9740 6858.2179 91.8944 -67850.7588 -621.9609 0.0000 0.0000 21872.4351 -27494.6307 309.1382 -49367.0658 -27314.0401 309.6883 231.1911 229.9713 310209.2355 -4.0575 -3.5733 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 -36.929 101.696 51.8576 101.696 -296.506 183.169 51.8576 183.169 295.419 GPRESSURE: 47995000 -58.1661 42.8866 70.6805 -82.2051 -241.679 56.8526 108.165 104.062 306.128 PRESSAVG: 47995000 50.7017 39.1802 -2.86575 39.1802 -95.9921 36.0059 -2.86575 36.0059 25.168 GPRESSAVG: 47995000 49.3142 39.1824 -2.72986 38.3287 -95.4598 34.4826 -3.38524 34.7599 24.1775 TIMING: 47995000 CPU: 46827.4, 0.00849582/step Wall: 46827.4, 0.00849582/step, 4.7317 hours remaining, 3875.628906 MB of memory 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 1879.0426 10258.6892 6886.2527 91.0757 -67885.1668 -468.0415 0.0000 0.0000 21912.8745 -27325.2736 309.7097 -49238.1481 -27154.3443 310.0208 -12.6720 2.0941 310350.9912 -6.7075 -7.3227 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47995000 LDB: ============= START OF LOAD BALANCING ============== 46830.3 LDB: ============== END OF LOAD BALANCING =============== 46830.3 LDB: =============== DONE WITH MIGRATION ================ 46830.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46830.6 LDB: Largest compute 1106 load 0.041256 is 13.7% of average load 0.301015 LDB: Average compute 0.010252 is 3.4% of average load 0.301015 LDB: TIME 46830.6 LOAD: AVG 0.301015 MAX 0.325292 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46830.6 LOAD: AVG 0.301015 MAX 0.325292 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46830.6 LOAD: AVG 0.301015 MAX 0.317407 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46830.6 LDB: =============== DONE WITH MIGRATION ================ 46830.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47995500 -4.23748 -117.346 204.343 -117.346 -379.597 130.72 204.343 130.72 215.337 GPRESSURE: 47995500 -25.1851 -56.4079 264.848 -20.0002 -269.312 145.372 331.48 323.634 196.637 PRESSAVG: 47995500 21.3958 14.8049 1.62387 14.8049 -20.7797 105.896 1.62387 105.896 -13.6612 GPRESSAVG: 47995500 21.6647 13.7321 1.47221 17.2103 -21.5979 104.304 0.769705 106.588 -15.4868 TIMING: 47995500 CPU: 46831.7, 0.00849922/step Wall: 46831.7, 0.00849922/step, 4.73241 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47995500 1943.4319 10270.9929 6907.5400 80.2232 -67687.4480 -579.6138 0.0000 0.0000 21950.1409 -27114.7329 310.2364 -49064.8738 -26943.0023 310.1862 -56.1657 -32.6198 311489.5451 -4.3484 -5.1400 PRESSURE: 47996000 16.851 -231.506 2.51816 -231.506 -516.23 -398.819 2.51816 -398.819 -118.841 GPRESSURE: 47996000 45.33 -127.696 -9.68361 -41.3916 -462.745 -225.573 -21.5835 -170.899 -127.451 PRESSAVG: 47996000 -15.2336 21.3027 54.132 21.3027 18.6198 43.0841 54.132 43.0841 0.871037 GPRESSAVG: 47996000 -16.4053 20.6282 54.2172 18.0649 19.9637 43.161 54.0687 42.9849 2.012 TIMING: 47996000 CPU: 46835.9, 0.00846982/step Wall: 46835.9, 0.00846982/step, 4.71487 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47996000 1843.8278 10329.3106 6897.5740 84.2125 -67574.0961 -800.1314 0.0000 0.0000 21932.2159 -27287.0866 309.9831 -49219.3026 -27120.6641 310.4648 -206.0734 -181.6218 311880.4969 1.4191 1.8568 PRESSURE: 47996500 660.339 91.9099 5.91682 91.9099 549.022 244.145 5.91682 244.145 -232.232 GPRESSURE: 47996500 730.354 186.067 -132.286 68.7573 578.725 64.2393 -96.1507 363.849 -231.397 PRESSAVG: 47996500 -19.9551 -53.6 77.3581 -53.6 46.9084 33.8688 77.3581 33.8688 -18.0702 GPRESSAVG: 47996500 -20.2283 -52.8121 78.3355 -53.4679 44.712 35.0695 76.4729 34.8204 -18.2965 TIMING: 47996500 CPU: 46840.1, 0.00845304/step Wall: 46840.1, 0.00845304/step, 4.70435 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47996500 1896.1495 10340.7293 6883.9212 81.6719 -67533.0972 -654.7750 0.0000 0.0000 21887.6833 -27097.7170 309.3537 -48985.4002 -26923.7364 311.2342 325.7095 359.2273 311422.3132 2.9611 2.0624 LDB: ============= START OF LOAD BALANCING ============== 46843.8 LDB: ============== END OF LOAD BALANCING =============== 46843.8 LDB: =============== DONE WITH MIGRATION ================ 46843.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46844.2 LDB: Largest compute 145 load 0.044428 is 14.8% of average load 0.299504 LDB: Average compute 0.010198 is 3.4% of average load 0.299504 LDB: TIME 46844.2 LOAD: AVG 0.299504 MAX 0.327325 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46844.2 LOAD: AVG 0.299504 MAX 0.327325 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46844.2 LOAD: AVG 0.299504 MAX 0.315919 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46844.2 LDB: =============== DONE WITH MIGRATION ================ 46844.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47997000 -492.898 -5.7415 -66.9238 -5.7415 -157.783 175.417 -66.9238 175.417 -46.0088 GPRESSURE: 47997000 -486.517 220.933 153.246 -133.242 -160.404 256.301 -178.003 321.2 -31.907 PRESSAVG: 47997000 -19.7124 -18.0002 67.3768 -18.0002 -23.2001 56.7985 67.3768 56.7985 13.3519 GPRESSAVG: 47997000 -19.6726 -16.3297 67.4028 -17.2293 -21.1804 56.7636 68.1024 55.56 12.7322 TIMING: 47997000 CPU: 46844.4, 0.00849582/step Wall: 46844.4, 0.00849582/step, 4.72698 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47997000 1890.7098 10421.5109 6851.1781 85.6925 -67577.6084 -806.0262 0.0000 0.0000 21892.4951 -27242.0482 309.4217 -49134.5433 -27080.1761 310.2566 -232.2300 -226.2762 311955.1005 -9.8535 -9.3736 PRESSURE: 47997500 -194.421 -399.165 121.992 -399.165 -33.5401 174.66 121.992 174.66 28.9957 GPRESSURE: 47997500 -254.94 -273.434 94.6615 -213.595 90.9945 116.011 57.4116 122.263 -9.20844 PRESSAVG: 47997500 -20.6116 -53.921 77.6257 -53.921 31.1536 48.0294 77.6257 48.0294 -18.4751 GPRESSAVG: 47997500 -22.2231 -53.2933 78.1998 -56.4078 31.7181 48.1772 78.781 49.9215 -15.945 TIMING: 47997500 CPU: 46848.6, 0.00839763/step Wall: 46848.6, 0.00839762/step, 4.67118 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47997500 1887.9395 10418.9799 6856.8676 77.1664 -67784.8521 -604.3502 0.0000 0.0000 21975.1109 -27173.1380 310.5894 -49148.2489 -27003.2796 310.2575 -66.3216 -57.7181 310875.0178 -2.6444 -2.1500 PRESSURE: 47998000 -483.106 46.8997 -255.664 46.8997 -189.464 427.046 -255.664 427.046 44.4918 GPRESSURE: 47998000 -264.67 171.022 -307.815 113.088 -396.398 527.705 -325.378 307.606 45.3028 PRESSAVG: 47998000 40.8034 -33.7406 -29.2447 -33.7406 26.3729 25.8559 -29.2447 25.8559 12.0287 GPRESSAVG: 47998000 42.7672 -34.9407 -29.176 -32.6033 28.8354 26.9685 -30.0998 23.6543 11.3932 TIMING: 47998000 CPU: 46852.8, 0.00845384/step Wall: 46852.8, 0.00845384/step, 4.70128 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47998000 1907.3432 10478.6663 6918.6018 86.4576 -67878.8722 -649.1555 0.0000 0.0000 21964.5773 -27172.3815 310.4405 -49136.9588 -27007.4731 310.3308 -209.3593 -205.2551 309756.5795 26.4017 27.6653 LDB: ============= START OF LOAD BALANCING ============== 46857.3 LDB: ============== END OF LOAD BALANCING =============== 46857.3 LDB: =============== DONE WITH MIGRATION ================ 46857.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46857.7 LDB: Largest compute 2970 load 0.043866 is 14.6% of average load 0.300517 LDB: Average compute 0.010276 is 3.4% of average load 0.300517 LDB: TIME 46857.7 LOAD: AVG 0.300517 MAX 0.322732 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46857.7 LOAD: AVG 0.300517 MAX 0.322732 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46857.7 LOAD: AVG 0.300517 MAX 0.316943 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46857.7 LDB: =============== DONE WITH MIGRATION ================ 46857.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47998500 -319.259 -124.25 -16.9214 -124.25 178.814 -140.077 -16.9214 -140.077 -52.7556 GPRESSURE: 47998500 -292.666 31.7946 -162.38 -284.235 139.206 -90.8398 -171.296 -213.504 -24.2217 PRESSAVG: 47998500 37.2348 -68.353 -41.2048 -68.353 26.8855 3.6637 -41.2048 3.6637 -4.20652 GPRESSAVG: 47998500 36.8244 -67.9366 -42.3094 -68.3272 26.5629 2.60665 -41.4802 3.34391 -3.49441 TIMING: 47998500 CPU: 46857, 0.00844653/step Wall: 46857, 0.00844653/step, 4.69604 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47998500 1933.2303 10317.9550 6940.2151 79.1521 -67708.7725 -632.2627 0.0000 0.0000 21761.9876 -27308.4951 307.5771 -49070.4827 -27134.9002 310.8168 -64.4003 -59.2272 310870.1498 19.9713 19.9643 PRESSURE: 47999000 412.82 -414.869 192.453 -414.869 340.011 -61.378 192.453 -61.378 1231.52 GPRESSURE: 47999000 348.729 -332.278 181.436 -356.13 404.368 -30.9511 115.321 249.008 1223.85 PRESSAVG: 47999000 20.1549 -54.2452 8.27361 -54.2452 -1.42119 15.5644 8.27361 15.5644 7.04408 GPRESSAVG: 47999000 19.8363 -54.8222 7.79229 -53.376 1.32745 16.3592 7.14184 17.3912 7.57155 TIMING: 47999000 CPU: 46861.3, 0.00842084/step Wall: 46861.3, 0.00842084/step, 4.68058 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47999000 1853.5270 10434.8124 6846.1111 75.0845 -67997.7987 -499.9966 0.0000 0.0000 21831.5976 -27456.6627 308.5610 -49288.2603 -27290.2933 309.7483 661.4511 658.9812 310476.2288 8.5926 9.5784 PRESSURE: 47999500 -177.824 211.492 -278.462 211.492 -701.405 111.777 -278.462 111.777 -229.907 GPRESSURE: 47999500 -189.372 240.744 -126.148 33.536 -662.946 11.9702 -383.028 118.508 -182.617 PRESSAVG: 47999500 -8.12771 -8.52022 20.6161 -8.52022 -32.4539 -12.0983 20.6161 -12.0983 -29.586 GPRESSAVG: 47999500 -7.16144 -6.71177 20.2677 -7.35269 -33.1416 -13.2353 22.9905 -13.7947 -30.5037 TIMING: 47999500 CPU: 46865.5, 0.00843223/step Wall: 46865.5, 0.00843223/step, 4.68574 hours remaining, 3875.628906 MB of memory in use. ENERGY: 47999500 1828.6137 10388.1345 6855.5716 80.5338 -67712.6067 -768.5923 0.0000 0.0000 21845.8416 -27482.5036 308.7623 -49328.3453 -27304.7244 308.3261 -369.7118 -344.9781 311836.1279 -23.3892 -23.6022 LDB: ============= START OF LOAD BALANCING ============== 46870.8 LDB: ============== END OF LOAD BALANCING =============== 46870.8 LDB: =============== DONE WITH MIGRATION ================ 46870.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46871.1 LDB: Largest compute 2882 load 0.041267 is 13.7% of average load 0.300775 LDB: Average compute 0.010233 is 3.4% of average load 0.300775 LDB: TIME 46871.2 LOAD: AVG 0.300775 MAX 0.321386 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46871.2 LOAD: AVG 0.300775 MAX 0.321386 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46871.2 LOAD: AVG 0.300775 MAX 0.317095 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46871.2 LDB: =============== DONE WITH MIGRATION ================ 46871.2 Info: useSync: 1 useProxySync: 0 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 75.1934 -138.611 -153.999 -138.611 365.803 115.42 -153.999 115.42 429.386 GPRESSURE: 48000000 251.818 3.3257 -151.426 -221.524 304.224 -55.6221 -95.2286 172.141 389.298 PRESSAVG: 48000000 79.6713 -56.2387 -55.8938 -56.2387 -66.6443 -16.372 -55.8938 -16.372 -6.90772 GPRESSAVG: 48000000 80.4276 -56.3836 -55.7468 -55.5683 -64.9843 -17.686 -56.844 -15.3401 -6.87236 TIMING: 48000000 CPU: 46869.7, 0.00846726/step Wall: 46869.7, 0.00846725/step, 4.70403 hours remaining, 3875.628906 MB of memory 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 1817.1710 10423.2359 6859.5975 78.5935 -67756.4557 -507.2856 0.0000 0.0000 21909.0521 -27176.0912 309.6557 -49085.1433 -26999.0744 310.1932 290.1276 315.1132 310945.3004 2.0398 2.8570 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000000 PRESSURE: 48000500 -591.259 182.363 -121.471 182.363 -664.178 -142.013 -121.471 -142.013 -587.88 GPRESSURE: 48000500 -575.684 110.576 -155.106 235.451 -484.244 -52.4046 -254.527 -154.75 -759.508 PRESSAVG: 48000500 52.352 21.4627 -21.0298 21.4627 -29.7687 -27.4939 -21.0298 -27.4939 7.23908 GPRESSAVG: 48000500 53.2759 19.9544 -21.1519 22.0029 -30.7334 -25.8206 -19.1307 -27.0375 8.66938 TIMING: 48000500 CPU: 46873.9, 0.00840472/step Wall: 46873.9, 0.00840472/step, 4.66812 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48000500 1940.2172 10413.1495 6857.5414 78.6587 -67586.2619 -758.4623 0.0000 0.0000 21934.6136 -27120.5437 310.0170 -49055.1573 -26946.0282 311.0743 -614.4393 -606.4786 312160.7133 9.9408 10.4040 PRESSURE: 48001000 -89.5539 162.086 -9.58568 162.086 260.788 -37.1481 -9.58568 -37.1481 688.177 GPRESSURE: 48001000 -105.602 264.031 102.118 87.5966 499.146 -45.5017 -111.639 48.767 479.429 PRESSAVG: 48001000 1.71925 16.7268 31.2461 16.7268 -14.0911 -6.15484 31.2461 -6.15484 -6.53045 GPRESSAVG: 48001000 2.16948 19.3016 30.7345 15.5488 -13.061 -7.65055 30.3398 -5.70149 -7.49285 TIMING: 48001000 CPU: 46878.1, 0.00843338/step Wall: 46878.1, 0.00843338/step, 4.68287 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48001000 1853.0926 10235.3849 6829.1893 80.2305 -67579.3927 -634.1928 0.0000 0.0000 22208.3046 -27007.3835 313.8852 -49215.6882 -26833.9284 311.6951 286.4704 290.9909 311691.4207 -6.3008 -6.1281 PRESSURE: 48001500 72.056 351.678 291.581 351.678 250.737 -41.5184 291.581 -41.5184 75.1042 GPRESSURE: 48001500 116.592 404.905 391.873 57.4553 378.094 1.93998 197.114 -156.231 4.83488 PRESSAVG: 48001500 57.0675 50.1611 18.8183 50.1611 -24.1613 -13.4498 18.8183 -13.4498 -4.23198 GPRESSAVG: 48001500 56.4976 47.8359 17.6344 54.0617 -23.3962 -13.3821 18.8845 -13.1514 -4.88496 TIMING: 48001500 CPU: 46882.3, 0.00842338/step Wall: 46882.3, 0.00842338/step, 4.67614 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48001500 1893.4914 10354.6652 6889.7579 89.4389 -67817.1355 -410.4164 0.0000 0.0000 22090.9877 -26909.2108 312.2271 -49000.1985 -26733.8410 311.2250 132.6324 166.5069 311356.9098 9.5581 9.4055 LDB: ============= START OF LOAD BALANCING ============== 46884.3 LDB: ============== END OF LOAD BALANCING =============== 46884.3 LDB: =============== DONE WITH MIGRATION ================ 46884.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46884.6 LDB: Largest compute 1532 load 0.043252 is 14.4% of average load 0.300357 LDB: Average compute 0.010210 is 3.4% of average load 0.300357 LDB: TIME 46884.6 LOAD: AVG 0.300357 MAX 0.325375 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46884.6 LOAD: AVG 0.300357 MAX 0.325375 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46884.6 LOAD: AVG 0.300357 MAX 0.316853 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46884.7 LDB: =============== DONE WITH MIGRATION ================ 46884.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48002000 101.832 98.3089 -91.3443 98.3089 514.395 454.341 -91.3443 454.341 527.355 GPRESSURE: 48002000 238.675 134.032 -51.7783 23.6874 448.105 348.196 -164.02 505.23 529.788 PRESSAVG: 48002000 0.655142 47.7686 -24.1536 47.7686 61.0513 40.841 -24.1536 40.841 2.50131 GPRESSAVG: 48002000 2.61417 48.0781 -25.2305 45.4029 59.8834 38.6735 -24.5762 41.4036 0.904177 TIMING: 48002000 CPU: 46886.6, 0.00843245/step Wall: 46886.6, 0.00843244/step, 4.68001 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48002000 1834.7245 10400.5034 6919.0446 79.4152 -67809.0049 -542.4427 0.0000 0.0000 21909.2966 -27208.4633 309.6592 -49117.7599 -27035.8604 311.2223 381.1942 405.5226 310684.1810 21.4026 21.1339 PRESSURE: 48002500 231.289 -271.531 1.79284 -271.531 -252.246 21.2646 1.79284 21.2646 217.083 GPRESSURE: 48002500 277.281 -213.681 122.663 -296.596 -279.576 89.224 13.6934 38.375 242.541 PRESSAVG: 48002500 72.3836 14.1978 38.0909 14.1978 -47.2243 4.35393 38.0909 4.35393 -18.1528 GPRESSAVG: 48002500 73.0628 16.6851 38.8865 13.9072 -47.3774 7.04631 38.8496 4.86044 -16.9754 TIMING: 48002500 CPU: 46890.8, 0.00851071/step Wall: 46890.8, 0.00851071/step, 4.72226 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48002500 1857.7167 10218.9669 6880.4567 94.9282 -67557.5152 -681.1636 0.0000 0.0000 22019.7104 -27166.9000 311.2197 -49186.6105 -26984.6596 310.7076 65.3755 80.0818 309568.4263 2.3355 2.9033 PRESSURE: 48003000 312.478 162.128 -137.183 162.128 817.28 -172.726 -137.183 -172.726 234.173 GPRESSURE: 48003000 478.536 139.492 -44.1425 15.1105 621.239 -276.75 19.0217 -170.764 355.498 PRESSAVG: 48003000 42.3855 -35.9745 47.734 -35.9745 -26.4711 33.2837 47.734 33.2837 -10.2147 GPRESSAVG: 48003000 40.5307 -35.6012 47.7887 -35.9531 -26.0519 32.9613 47.946 31.9459 -9.97398 TIMING: 48003000 CPU: 46895, 0.00848521/step Wall: 46895, 0.00848521/step, 4.70694 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48003000 1833.7178 10393.6159 6939.8494 89.5089 -67728.7436 -606.2362 0.0000 0.0000 21991.7601 -27086.5276 310.8247 -49078.2878 -26902.1856 311.2246 454.6438 485.0913 310328.3053 1.8999 1.5016 LDB: ============= START OF LOAD BALANCING ============== 46897.9 LDB: ============== END OF LOAD BALANCING =============== 46897.9 LDB: =============== DONE WITH MIGRATION ================ 46897.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46898.2 LDB: Largest compute 145 load 0.040621 is 13.5% of average load 0.301002 LDB: Average compute 0.010267 is 3.4% of average load 0.301002 LDB: TIME 46898.2 LOAD: AVG 0.301002 MAX 0.327316 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46898.2 LOAD: AVG 0.301002 MAX 0.327316 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46898.2 LOAD: AVG 0.301002 MAX 0.317409 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46898.2 LDB: =============== DONE WITH MIGRATION ================ 46898.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48003500 344.031 41.892 166.181 41.892 257.769 -61.0259 166.181 -61.0259 436.898 GPRESSURE: 48003500 376.871 -112.375 205.767 -18.4863 145.158 6.79414 16.031 99.0488 585.297 PRESSAVG: 48003500 8.21038 26.9468 46.1463 26.9468 -10.6876 54.5018 46.1463 54.5018 17.7268 GPRESSAVG: 48003500 7.03463 24.443 46.2352 25.6744 -10.2431 54.1795 44.3706 54.6487 15.5893 TIMING: 48003500 CPU: 46899.3, 0.0084551/step Wall: 46899.3, 0.0084551/step, 4.68906 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48003500 1905.9328 10408.1236 6886.3307 72.2863 -67649.2233 -664.6719 0.0000 0.0000 21910.0028 -27131.2191 309.6691 -49041.2219 -26962.4158 310.6558 346.2327 369.1089 310399.3207 5.0832 4.1269 PRESSURE: 48004000 -219.684 -100.352 187.801 -100.352 399.869 484.24 187.801 484.24 343.826 GPRESSURE: 48004000 -196.679 -156.376 165.736 50.104 436.282 399.42 129.719 344.791 335.409 PRESSAVG: 48004000 46.6435 61.1692 -12.494 61.1692 -22.9875 34.8475 -12.494 34.8475 -4.45526 GPRESSAVG: 48004000 48.378 59.9291 -10.4552 61.3252 -22.3728 33.9154 -9.7981 35.2709 -4.71319 TIMING: 48004000 CPU: 46903.5, 0.00842568/step Wall: 46903.5, 0.00842568/step, 4.67157 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48004000 1885.9783 10341.2396 6903.4404 96.0505 -67792.1951 -709.7631 0.0000 0.0000 22117.5522 -27157.6972 312.6026 -49275.2494 -26989.2729 310.7684 174.6705 191.6708 310048.4709 6.4003 7.0973 PRESSURE: 48004500 -603.085 31.4873 253.077 31.4873 -607.027 90.9041 253.077 90.9041 -116.739 GPRESSURE: 48004500 -555.173 -151.729 270.485 37.1627 -593.937 85.2924 189.85 218.967 -162.392 PRESSAVG: 48004500 6.84853 30.4998 -3.91631 30.4998 -50.1403 16.4315 -3.91631 16.4315 32.0314 GPRESSAVG: 48004500 5.42954 30.1629 -5.16425 31.6641 -49.5323 17.5866 -2.63998 16.9051 32.6006 TIMING: 48004500 CPU: 46907.7, 0.00843747/step Wall: 46907.7, 0.00843747/step, 4.67694 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48004500 1864.0850 10250.7872 6957.6955 75.8441 -67838.2816 -655.8788 0.0000 0.0000 21861.1394 -27484.6091 308.9785 -49345.7486 -27312.2448 308.7769 -442.2835 -437.1674 310397.8172 -3.7534 -3.8341 LDB: ============= START OF LOAD BALANCING ============== 46911.4 LDB: ============== END OF LOAD BALANCING =============== 46911.4 LDB: =============== DONE WITH MIGRATION ================ 46911.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46911.7 LDB: Largest compute 130 load 0.039891 is 13.3% of average load 0.299825 LDB: Average compute 0.010228 is 3.4% of average load 0.299825 LDB: TIME 46911.7 LOAD: AVG 0.299825 MAX 0.328358 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46911.7 LOAD: AVG 0.299825 MAX 0.328358 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46911.7 LOAD: AVG 0.299825 MAX 0.316317 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46911.7 LDB: =============== DONE WITH MIGRATION ================ 46911.7 Info: useSync: 1 useProxySync: 0 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 488.037 60.0882 58.2338 60.0882 441.577 -196.875 58.2338 -196.875 178.676 GPRESSURE: 48005000 383.251 13.2113 166.123 48.2439 701.872 -253.143 -119.422 -257.21 101.646 PRESSAVG: 48005000 17.631 -22.871 19.619 -22.871 -38.1437 9.79125 19.619 9.79125 -23.8463 GPRESSAVG: 48005000 15.5053 -22.0488 19.4353 -24.573 -38.3257 7.90245 20.5594 12.1728 -25.3608 TIMING: 48005000 CPU: 46912, 0.00849617/step Wall: 46912, 0.00849617/step, 4.7083 hours remaining, 3875.628906 MB of memory 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 1900.1403 10190.6159 6892.5197 81.4894 -68000.4007 -295.5304 0.0000 0.0000 21908.5268 -27322.6391 309.6483 -49231.1659 -27145.2219 308.7899 369.4302 395.5895 310373.9349 -14.7863 -16.0604 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48005000 PRESSURE: 48005500 -111.978 -12.8042 -25.6305 -12.8042 -638.036 568.474 -25.6305 568.474 454.209 GPRESSURE: 48005500 -123.102 -242.702 158.07 -197.751 -557.385 527.134 4.50222 494.46 424.425 PRESSAVG: 48005500 -28.4664 -32.7693 -26.1034 -32.7693 10.1078 -25.1831 -26.1034 -25.1831 25.4897 GPRESSAVG: 48005500 -27.8612 -33.4945 -25.2567 -32.1357 10.453 -24.7271 -26.6565 -26.0096 27.3019 TIMING: 48005500 CPU: 46916.2, 0.00842828/step Wall: 46916.2, 0.00842828/step, 4.6695 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48005500 1928.3956 10300.7791 6879.2651 85.1145 -67787.0327 -634.0888 0.0000 0.0000 21822.0385 -27405.5287 308.4259 -49227.5672 -27235.7183 309.2354 -98.6014 -85.3540 309843.2883 2.3770 3.2979 PRESSURE: 48006000 152.829 -128.711 -189.316 -128.711 41.8941 -235.954 -189.316 -235.954 -378.608 GPRESSURE: 48006000 148.186 -226.497 -62.6696 -21.468 187.163 -186.531 -54.9403 -139.536 -424.235 PRESSAVG: 48006000 92.219 -31.6825 23.5222 -31.6825 -69.4821 21.3326 23.5222 21.3326 3.78091 GPRESSAVG: 48006000 92.6184 -30.2704 23.4058 -32.368 -68.4133 21.2795 23.34 22.9533 3.80832 TIMING: 48006000 CPU: 46920.4, 0.00845031/step Wall: 46920.4, 0.00845031/step, 4.68053 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48006000 1839.8046 10167.6728 6857.8415 79.7471 -67828.4399 -546.9965 0.0000 0.0000 22108.1478 -27322.2225 312.4697 -49430.3704 -27136.6990 309.4529 -61.2949 -29.6285 310339.8454 8.8393 9.3378 LDB: ============= START OF LOAD BALANCING ============== 46924.9 LDB: ============== END OF LOAD BALANCING =============== 46924.9 LDB: =============== DONE WITH MIGRATION ================ 46924.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46925.2 LDB: Largest compute 1260 load 0.042885 is 14.2% of average load 0.301055 LDB: Average compute 0.010267 is 3.4% of average load 0.301055 LDB: TIME 46925.3 LOAD: AVG 0.301055 MAX 0.33305 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46925.3 LOAD: AVG 0.301055 MAX 0.33305 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46925.3 LOAD: AVG 0.301055 MAX 0.317533 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46925.3 LDB: =============== DONE WITH MIGRATION ================ 46925.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48006500 -213.168 148.076 1.82227 148.076 197.674 75.8096 1.82227 75.8096 -88.7312 GPRESSURE: 48006500 -276.081 78.2197 138.252 4.08526 356.723 250.506 105.344 -12.5546 -120.539 PRESSAVG: 48006500 -45.8849 -63.9189 82.8418 -63.9189 13.1511 9.85782 82.8418 9.85782 3.46425 GPRESSAVG: 48006500 -44.9022 -62.6894 80.683 -65.1557 12.4362 11.4665 85.7931 6.17732 4.93672 TIMING: 48006500 CPU: 46924.6, 0.00848034/step Wall: 46924.6, 0.00848034/step, 4.69599 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48006500 1859.3291 10298.3091 6881.0740 78.2375 -68045.6884 -516.8199 0.0000 0.0000 22097.3238 -27348.2348 312.3167 -49445.5586 -27172.1861 311.0711 -34.7416 -13.2992 310193.0483 -9.7565 -9.1764 PRESSURE: 48007000 -410.195 -37.6283 -11.2588 -37.6283 315.197 -435.844 -11.2588 -435.844 -438.754 GPRESSURE: 48007000 -437.102 -65.235 -235.737 -149.621 289.577 -338.834 64.6053 -446.285 -362.435 PRESSAVG: 48007000 11.79 -36.0589 30.7526 -36.0589 -63.7849 -23.7103 30.7526 -23.7103 -8.77944 GPRESSAVG: 48007000 10.9261 -36.3223 29.0653 -35.1675 -65.3261 -24.7482 32.619 -22.2842 -10.8424 TIMING: 48007000 CPU: 46928.9, 0.00846221/step Wall: 46928.9, 0.00846221/step, 4.68477 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48007000 1878.2530 10465.5044 6863.3478 85.8904 -67827.5484 -614.8442 0.0000 0.0000 21870.2067 -27279.1902 309.1067 -49149.3970 -27119.5620 309.7853 -177.9175 -169.9868 309593.0190 -20.2581 -21.7475 PRESSURE: 48007500 -147.721 -280.388 -118.707 -280.388 -215.101 -60.102 -118.707 -60.102 155.913 GPRESSURE: 48007500 -33.4561 -423.506 -76.0925 -172.23 -265.204 -192.908 -167.86 11.1395 188.348 PRESSAVG: 48007500 33.0619 -11.4975 48.4357 -11.4975 -24.7996 4.67229 48.4357 4.67229 -14.1354 GPRESSAVG: 48007500 32.7779 -11.6912 50.3345 -12.237 -25.8715 5.8744 45.2059 4.17881 -13.714 TIMING: 48007500 CPU: 46933.1, 0.00851922/step Wall: 46933.1, 0.00851922/step, 4.71515 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48007500 1897.3211 10407.0174 6796.3465 84.9030 -67810.1731 -711.6626 0.0000 0.0000 21984.6290 -27351.6188 310.7239 -49336.2477 -27184.1116 310.2595 -68.9697 -36.7706 309937.7081 -1.9577 -2.2692 LDB: ============= START OF LOAD BALANCING ============== 46938.5 LDB: ============== END OF LOAD BALANCING =============== 46938.5 LDB: =============== DONE WITH MIGRATION ================ 46938.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46938.8 LDB: Largest compute 2882 load 0.042557 is 14.2% of average load 0.300436 LDB: Average compute 0.010243 is 3.4% of average load 0.300436 LDB: TIME 46938.8 LOAD: AVG 0.300436 MAX 0.320416 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46938.8 LOAD: AVG 0.300436 MAX 0.320416 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46938.8 LOAD: AVG 0.300436 MAX 0.316719 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46938.8 LDB: =============== DONE WITH MIGRATION ================ 46938.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48008000 -189.097 -264.027 -107.813 -264.027 97.547 -581.243 -107.813 -581.243 -104.495 GPRESSURE: 48008000 -113.034 -82.6377 -6.61488 -97.1967 -96.8211 -559.08 -163.571 -604.003 79.1589 PRESSAVG: 48008000 6.90721 17.4809 9.85368 17.4809 34.3272 -43.198 9.85368 -43.198 2.24446 GPRESSAVG: 48008000 9.04484 16.67 7.60411 16.1304 34.0261 -42.2017 8.90239 -43.7969 1.94162 TIMING: 48008000 CPU: 46937.4, 0.00846115/step Wall: 46937.4, 0.00846115/step, 4.68184 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48008000 1860.2705 10216.1173 6860.4764 93.6823 -67667.5610 -699.6366 0.0000 0.0000 22067.6242 -27269.0269 311.8969 -49336.6511 -27101.5347 309.7879 -65.3482 -43.5653 310480.0283 14.4930 15.0042 PRESSURE: 48008500 132.385 37.4921 -16.7082 37.4921 -357.356 9.76654 -16.7082 9.76654 266.487 GPRESSURE: 48008500 248.246 31.6572 -116.703 54.4148 -234.424 -109.204 -63.0167 21.7677 83.598 PRESSAVG: 48008500 24.3679 -66.9993 71.7545 -66.9993 -10.3816 10.1633 71.7545 10.1633 -13.1106 GPRESSAVG: 48008500 24.2908 -69.0258 71.8586 -64.5511 -10.419 9.01145 72.6909 10.518 -14.4071 TIMING: 48008500 CPU: 46941.6, 0.00847459/step Wall: 46941.6, 0.00847459/step, 4.6881 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48008500 1910.0711 10389.4975 6859.3156 82.6246 -67740.3451 -726.8566 0.0000 0.0000 22194.9528 -27030.7402 313.6965 -49225.6930 -26859.2516 311.6783 13.8387 32.4735 310447.0792 0.2919 -0.1784 PRESSURE: 48009000 -734.449 119.538 28.9339 119.538 -602.044 -236.557 28.9339 -236.557 -247.623 GPRESSURE: 48009000 -611.491 218.847 -98.7095 120.737 -508.361 -323.223 116.199 -168.759 -470.343 PRESSAVG: 48009000 -12.1112 -13.6694 41.1705 -13.6694 -11.5465 40.6504 41.1705 40.6504 14.582 GPRESSAVG: 48009000 -13.422 -14.7826 42.5901 -13.5851 -13.0322 40.0936 40.6779 40.1505 16.0607 TIMING: 48009000 CPU: 46945.8, 0.0084285/step Wall: 46945.8, 0.0084285/step, 4.66143 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48009000 1909.2690 10431.0828 6887.5765 76.3043 -67612.7275 -806.9999 0.0000 0.0000 22156.0961 -26959.3988 313.1473 -49115.4949 -26784.3727 312.5583 -528.0386 -530.0646 310578.2732 -3.0252 -3.4645 PRESSURE: 48009500 -246.046 367.78 112.889 367.78 -38.7097 -231.83 112.889 -231.83 -27.1253 GPRESSURE: 48009500 30.2517 476.579 341.517 168.971 -323.636 -279.699 37.2574 -232.578 16.8272 PRESSAVG: 48009500 72.8636 40.5454 10.5706 40.5454 6.11086 -26.512 10.5706 -26.512 0.28552 GPRESSAVG: 48009500 72.8575 39.6507 9.45578 40.5124 4.9953 -28.2815 10.1997 -25.0683 1.74561 TIMING: 48009500 CPU: 46950.1, 0.00851483/step Wall: 46950.1, 0.00851483/step, 4.70799 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48009500 1964.9865 10391.6741 6830.5119 85.5589 -67621.0509 -769.9304 0.0000 0.0000 22119.1928 -26999.0571 312.6258 -49118.2499 -26820.4577 312.2407 -103.9604 -92.1857 311197.8965 26.4200 26.5328 LDB: ============= START OF LOAD BALANCING ============== 46952 LDB: ============== END OF LOAD BALANCING =============== 46952 LDB: =============== DONE WITH MIGRATION ================ 46952 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46952.4 LDB: Largest compute 2970 load 0.042647 is 14.2% of average load 0.300412 LDB: Average compute 0.010272 is 3.4% of average load 0.300412 LDB: TIME 46952.4 LOAD: AVG 0.300412 MAX 0.32076 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46952.4 LOAD: AVG 0.300412 MAX 0.32076 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46952.4 LOAD: AVG 0.300412 MAX 0.316749 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46952.4 LDB: =============== DONE WITH MIGRATION ================ 46952.4 Info: useSync: 1 useProxySync: 0 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 107.395 -231.683 -237.561 -231.683 -456.362 -63.4965 -237.561 -63.4965 367.689 GPRESSURE: 48010000 11.4603 -123.745 -73.2291 -100.963 -427.737 80.795 -254.72 -72.5219 384.566 PRESSAVG: 48010000 91.569 -17.5024 -34.4192 -17.5024 -56.927 -0.331326 -34.4192 -0.331326 -10.3645 GPRESSAVG: 48010000 91.7104 -15.7697 -33.761 -19.6468 -57.2708 0.44347 -32.6699 0.617499 -11.1996 TIMING: 48010000 CPU: 46954.3, 0.00844376/step Wall: 46954.3, 0.00844376/step, 4.66753 hours remaining, 3875.628906 MB of memory 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 1821.0703 10377.2887 6855.8911 89.7338 -67797.9292 -580.8399 0.0000 0.0000 22159.9968 -27074.7884 313.2025 -49234.7853 -26906.5834 311.3665 6.2405 -10.5701 309903.1343 8.0925 7.7467 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48010000 PRESSURE: 48010500 -157.419 33.6112 389.734 33.6112 -225.359 199.544 389.734 199.544 -590.719 GPRESSURE: 48010500 -80.9241 -29.4253 379.286 101.772 -187.22 346.803 143.409 194.553 -695.433 PRESSAVG: 48010500 -16.7104 32.1694 -46.3514 32.1694 0.059818 39.5256 -46.3514 39.5256 20.7538 GPRESSAVG: 48010500 -17.4105 31.3282 -47.1817 35.038 -1.1125 39.6617 -46.0775 38.6294 19.1745 TIMING: 48010500 CPU: 46958.5, 0.00847654/step Wall: 46958.5, 0.00847654/step, 4.68447 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48010500 1823.0296 10347.6802 6837.2952 86.7764 -67814.4723 -663.0087 0.0000 0.0000 22078.4120 -27304.2876 312.0494 -49382.6996 -27133.9050 311.0238 -324.4991 -321.1925 310617.4103 1.3677 0.2172 PRESSURE: 48011000 -165.824 127.236 13.0974 127.236 362.732 283.841 13.0974 283.841 112.143 GPRESSURE: 48011000 -284.249 374.451 132.627 96.8345 407.895 276.087 172.848 144.205 207.39 PRESSAVG: 48011000 29.6815 37.5209 -26.6601 37.5209 -26.5148 47.0588 -26.6601 47.0588 -24.3446 GPRESSAVG: 48011000 29.5439 39.6109 -26.3293 34.4798 -25.6943 45.8622 -26.9222 45.3763 -23.5137 TIMING: 48011000 CPU: 46962.7, 0.00843027/step Wall: 46962.7, 0.00843027/step, 4.65773 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48011000 1872.6393 10361.2667 6846.9264 87.8842 -67805.7217 -649.6901 0.0000 0.0000 21728.2177 -27558.4777 307.0998 -49286.6954 -27383.6884 309.6735 103.0169 110.3452 310113.5333 -7.0593 -6.5547 LDB: ============= START OF LOAD BALANCING ============== 46965.6 LDB: ============== END OF LOAD BALANCING =============== 46965.6 LDB: =============== DONE WITH MIGRATION ================ 46965.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46965.9 LDB: Largest compute 2970 load 0.042453 is 14.1% of average load 0.300437 LDB: Average compute 0.010273 is 3.4% of average load 0.300437 LDB: TIME 46965.9 LOAD: AVG 0.300437 MAX 0.322401 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46965.9 LOAD: AVG 0.300437 MAX 0.322401 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46965.9 LOAD: AVG 0.300437 MAX 0.316553 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46965.9 LDB: =============== DONE WITH MIGRATION ================ 46965.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48011500 -139.233 -222.144 -423.537 -222.144 -304.06 -22.7674 -423.537 -22.7674 -254.456 GPRESSURE: 48011500 -78.0653 -151.419 -392.724 -70.2881 -195.284 32.8565 -462.183 15.8692 -367.524 PRESSAVG: 48011500 -42.2131 44.3796 22.41 44.3796 59.9324 -13.0448 22.41 -13.0448 16.4649 GPRESSAVG: 48011500 -38.5356 45.6342 19.5768 46.2136 60.3821 -13.4182 21.649 -12.3238 15.6319 TIMING: 48011500 CPU: 46967, 0.00844499/step Wall: 46967, 0.00844499/step, 4.66468 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48011500 1880.6321 10372.2719 6906.3893 77.3247 -68110.0303 -739.6447 0.0000 0.0000 22017.5833 -27595.4738 311.1897 -49613.0570 -27428.3504 310.5353 -232.5832 -213.6243 307887.9029 11.3948 12.4928 PRESSURE: 48012000 574.559 151.401 -460.026 151.401 -311.989 19.3547 -460.026 19.3547 -29.8608 GPRESSURE: 48012000 480.283 143.381 -537.158 116.909 -240.154 65.7889 -334.194 -209.75 -26.128 PRESSAVG: 48012000 1.7996 56.7671 -10.9396 56.7671 -17.0843 -40.7033 -10.9396 -40.7033 0.962545 GPRESSAVG: 48012000 2.69971 55.3952 -12.2757 58.1601 -17.5735 -38.9436 -10.9453 -38.4792 1.2334 TIMING: 48012000 CPU: 46971.2, 0.00842854/step Wall: 46971.2, 0.00842854/step, 4.65443 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48012000 1917.8095 10438.3216 6946.2476 82.7733 -67982.2631 -536.8457 0.0000 0.0000 21777.8291 -27356.1277 307.8010 -49133.9568 -27194.2074 309.8600 77.5698 71.3336 309344.4397 -4.7740 -4.5468 PRESSURE: 48012500 438.264 329.919 -127.177 329.919 349.725 101.112 -127.177 101.112 162.605 GPRESSURE: 48012500 406.84 371.156 -93.1706 82.4387 368.913 255.693 -118.898 28.6516 227.604 PRESSAVG: 48012500 3.61645 21.2908 8.33923 21.2908 4.33651 45.009 8.33923 45.009 -2.64976 GPRESSAVG: 48012500 2.11295 22.0089 8.82578 22.7591 5.79078 43.3788 10.4843 44.9242 -3.54597 TIMING: 48012500 CPU: 46975.4, 0.00842911/step Wall: 46975.4, 0.00842911/step, 4.65357 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48012500 1804.4368 10419.4907 6840.6345 85.8082 -67831.0260 -663.6955 0.0000 0.0000 21936.2223 -27408.1291 310.0397 -49344.3514 -27237.8240 309.6881 316.8648 334.4523 309167.1406 1.7677 1.4526 LDB: ============= START OF LOAD BALANCING ============== 46979.1 LDB: ============== END OF LOAD BALANCING =============== 46979.1 LDB: =============== DONE WITH MIGRATION ================ 46979.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46979.4 LDB: Largest compute 1150 load 0.041306 is 13.7% of average load 0.300534 LDB: Average compute 0.010267 is 3.4% of average load 0.300534 LDB: TIME 46979.4 LOAD: AVG 0.300534 MAX 0.325977 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46979.4 LOAD: AVG 0.300534 MAX 0.325977 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46979.4 LOAD: AVG 0.300534 MAX 0.317033 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46979.4 LDB: =============== DONE WITH MIGRATION ================ 46979.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48013000 385.677 162.284 375.308 162.284 188.447 -48.306 375.308 -48.306 370.78 GPRESSURE: 48013000 410.735 310.38 245.293 -28.5071 245.084 -132.517 628.648 -82.6415 375.137 PRESSAVG: 48013000 59.1363 11.7634 -27.7553 11.7634 -32.7086 59.3169 -27.7553 59.3169 2.68696 GPRESSAVG: 48013000 60.5564 12.1498 -28.1628 13.6848 -35.6467 59.8486 -26.4318 58.9909 3.04757 TIMING: 48013000 CPU: 46979.6, 0.00846139/step Wall: 46979.6, 0.00846139/step, 4.67022 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48013000 1919.1692 10401.5171 6851.6115 89.2664 -67749.7432 -819.3701 0.0000 0.0000 21809.8802 -27497.6688 308.2540 -49307.5489 -27328.0985 310.3030 314.9682 343.6521 308820.7091 9.7049 9.3191 PRESSURE: 48013500 -239.35 24.6814 -403.374 24.6814 86.2402 475.532 -403.374 475.532 -68.554 GPRESSURE: 48013500 -85.5072 -8.07223 -163.095 -9.67043 104.462 639.021 -348.153 420.979 -196.119 PRESSAVG: 48013500 78.2774 -52.7594 -9.32631 -52.7594 -38.6657 12.2996 -9.32631 12.2996 -14.2876 GPRESSAVG: 48013500 77.8237 -54.0591 -9.92216 -53.8698 -39.2012 10.4691 -10.5988 12.2201 -16.0043 TIMING: 48013500 CPU: 46983.8, 0.00843314/step Wall: 46983.8, 0.00843314/step, 4.65345 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48013500 1768.3872 10224.7185 6845.9776 81.8187 -67414.1500 -913.0806 0.0000 0.0000 21870.9594 -27535.3692 309.1173 -49406.3286 -27368.7997 308.9670 -73.8878 -59.0547 310350.3191 8.4414 7.5394 PRESSURE: 48014000 48.1611 331.804 -17.0488 331.804 164.019 38.945 -17.0488 38.945 722.856 GPRESSURE: 48014000 66.7057 365.128 -238.924 250.141 124.93 87.0299 -123.193 201.398 760.964 PRESSAVG: 48014000 41.6724 11.1557 25.3398 11.1557 -29.9986 41.194 25.3398 41.194 27.2259 GPRESSAVG: 48014000 42.9393 11.0039 25.1279 10.7153 -31.5298 41.4973 22.9822 39.6138 29.2064 TIMING: 48014000 CPU: 46988.1, 0.00842344/step Wall: 46988.1, 0.00842345/step, 4.64693 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48014000 1903.2580 10309.0890 6840.9131 80.5552 -67973.2555 -532.8075 0.0000 0.0000 21997.0230 -27375.2247 310.8991 -49372.2478 -27207.5103 308.5773 311.6789 317.5332 309311.3121 12.9666 13.5386 LDB: ============= START OF LOAD BALANCING ============== 46992.6 LDB: ============== END OF LOAD BALANCING =============== 46992.6 LDB: =============== DONE WITH MIGRATION ================ 46992.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46992.9 LDB: Largest compute 3258 load 0.043011 is 14.3% of average load 0.300660 LDB: Average compute 0.010277 is 3.4% of average load 0.300660 LDB: TIME 46992.9 LOAD: AVG 0.30066 MAX 0.33201 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 46992.9 LOAD: AVG 0.30066 MAX 0.33201 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 46992.9 LOAD: AVG 0.30066 MAX 0.316485 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 46992.9 LDB: =============== DONE WITH MIGRATION ================ 46992.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48014500 178.417 -561.79 -324.222 -561.79 -425.693 100.208 -324.222 100.208 99.7835 GPRESSURE: 48014500 342.895 -368.995 -237.969 -647.573 -435.326 -78.6933 -424.37 232.335 31.2165 PRESSAVG: 48014500 -2.68851 -57.6013 -58.0513 -57.6013 36.8527 60.5209 -58.0513 60.5209 28.1812 GPRESSAVG: 48014500 -3.90546 -57.559 -56.7725 -58.6974 36.6783 59.7076 -59.566 58.9357 27.2635 TIMING: 48014500 CPU: 46992.3, 0.00846091/step Wall: 46992.3, 0.00846091/step, 4.66642 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48014500 1876.9059 10489.3854 6864.3415 78.2796 -67732.6276 -600.2992 0.0000 0.0000 22006.5914 -27017.4229 311.0343 -49024.0143 -26849.2993 310.1321 -49.1641 -20.4048 311266.5074 20.7818 20.0121 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 -114.83 -251.84 54.9329 -251.84 400.835 140.781 54.9329 140.781 -841.152 GPRESSURE: 48015000 -31.4376 -302.979 -48.1555 -105.383 193.31 18.055 -35.5841 183.921 -718.414 PRESSAVG: 48015000 7.91602 9.78668 25.7427 9.78668 -35.793 19.1245 25.7427 19.1245 4.26976 GPRESSAVG: 48015000 7.86456 11.9919 23.2331 11.2797 -37.4702 19.3933 25.2565 21.4546 5.09458 TIMING: 48015000 CPU: 46996.5, 0.00847301/step Wall: 46996.5, 0.00847301/step, 4.67192 hours remaining, 3875.628906 MB of memory 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 1895.4454 10384.9639 6872.7030 80.8329 -67877.9916 -510.1778 0.0000 0.0000 21770.3666 -27383.8576 307.6956 -49154.2241 -27207.4045 310.1560 -185.0492 -185.5138 311819.5145 -7.8691 -8.1703 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48015000 PRESSURE: 48015500 424.419 -260.055 279.375 -260.055 210.876 95.3121 279.375 95.3121 -693.507 GPRESSURE: 48015500 460.917 -135.013 324.347 -235.353 17.301 116.92 101.289 292.865 -549.47 PRESSAVG: 48015500 -63.7128 -54.6471 -5.2055 -54.6471 41.3594 -3.87557 -5.2055 -3.87557 33.9125 GPRESSAVG: 48015500 -64.4511 -55.9225 -7.50523 -56.0153 42.0698 -3.96857 -4.44346 -3.90136 33.6001 TIMING: 48015500 CPU: 47000.7, 0.00845426/step Wall: 47000.7, 0.00845426/step, 4.66041 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48015500 1817.6565 10406.7666 6837.1222 95.4802 -67882.7897 -626.6402 0.0000 0.0000 21921.1249 -27431.2796 309.8263 -49352.4045 -27255.1719 309.4897 -19.4036 -23.7508 309795.9426 3.8530 3.7396 LDB: ============= START OF LOAD BALANCING ============== 47006.1 LDB: ============== END OF LOAD BALANCING =============== 47006.1 LDB: =============== DONE WITH MIGRATION ================ 47006.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47006.4 LDB: Largest compute 130 load 0.042048 is 14.0% of average load 0.300718 LDB: Average compute 0.010269 is 3.4% of average load 0.300718 LDB: TIME 47006.5 LOAD: AVG 0.300718 MAX 0.325414 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47006.5 LOAD: AVG 0.300718 MAX 0.325414 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47006.5 LOAD: AVG 0.300718 MAX 0.316496 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47006.5 LDB: =============== DONE WITH MIGRATION ================ 47006.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48016000 25.562 -121.867 -22.6819 -121.867 -288.089 118.042 -22.6819 118.042 -24.9141 GPRESSURE: 48016000 -50.1632 -335.828 -36.304 -139.161 -191.907 164.64 -52.9029 122.253 -65.2375 PRESSAVG: 48016000 78.9159 -0.160154 -40.2586 -0.160154 -78.5123 17.4224 -40.2586 17.4224 27.1394 GPRESSAVG: 48016000 79.4651 -0.330399 -38.2493 0.430501 -79.5975 17.8334 -38.054 18.2356 28.6893 TIMING: 48016000 CPU: 47005, 0.00849924/step Wall: 47005, 0.00849924/step, 4.68403 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48016000 1869.5809 10480.1076 6869.7519 73.9845 -67717.9275 -701.9856 0.0000 0.0000 21853.5622 -27272.9259 308.8714 -49126.4881 -27093.4606 309.8414 -95.8136 -102.4360 310936.9388 9.1810 9.5190 PRESSURE: 48016500 347.238 36.9992 -47.6988 36.9992 296.589 -272.429 -47.6988 -272.429 478.295 GPRESSURE: 48016500 370.015 -215.477 -209.816 -148.674 340.795 -358.023 -76.2448 -89.7073 445.523 PRESSAVG: 48016500 41.5882 22.2396 14.9631 22.2396 -5.89978 -47.8022 14.9631 -47.8022 18.7003 GPRESSAVG: 48016500 39.6505 23.6571 15.266 22.8612 -5.1977 -48.1843 13.632 -48.3233 19.6336 TIMING: 48016500 CPU: 47009.2, 0.00837759/step Wall: 47009.2, 0.00837759/step, 4.61582 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48016500 1841.8425 10386.6315 6832.4274 77.4723 -67466.7111 -762.2572 0.0000 0.0000 21899.3723 -27191.2223 309.5189 -49090.5946 -27022.7043 310.4804 374.0409 385.4440 311186.9882 18.1296 18.0288 PRESSURE: 48017000 734.035 114.391 33.5611 114.391 47.827 -404.423 33.5611 -404.423 1003.03 GPRESSURE: 48017000 811.229 172.456 84.619 40.5293 109.688 -336.824 22.3607 -375.229 932.114 PRESSAVG: 48017000 3.33226 -14.109 40.4435 -14.109 7.86954 -0.209957 40.4435 -0.209957 2.82515 GPRESSAVG: 48017000 2.0267 -14.2578 38.6128 -11.7209 7.327 -0.77237 37.8177 -0.861976 1.18255 TIMING: 48017000 CPU: 47013.4, 0.00844409/step Wall: 47013.4, 0.00844409/step, 4.65129 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48017000 1890.3468 10343.2846 6895.9579 102.8579 -67943.9837 -267.7816 0.0000 0.0000 22040.3023 -26939.0159 311.5108 -48979.3182 -26779.0405 310.1894 594.9641 617.6771 311362.0982 4.6756 3.5121 PRESSURE: 48017500 109.326 -207.051 -147.459 -207.051 447.585 575.411 -147.459 575.411 -244.195 GPRESSURE: 48017500 111.335 -197.941 -42.8806 -244.986 501.299 315.678 -341.047 390.436 -266.765 PRESSAVG: 48017500 17.5915 -41.1121 -25.4909 -41.1121 -8.02559 -13.6826 -25.4909 -13.6826 19.0505 GPRESSAVG: 48017500 17.2289 -40.6288 -22.8974 -40.2099 -7.58306 -13.9414 -26.5734 -11.4193 20.4999 TIMING: 48017500 CPU: 47017.6, 0.00840931/step Wall: 47017.6, 0.0084093/step, 4.63096 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48017500 1869.1325 10439.9079 6818.6400 79.3953 -67725.5622 -674.9030 0.0000 0.0000 22003.8935 -27189.4960 310.9962 -49193.3895 -27014.7257 311.0947 104.2389 115.2899 310074.7581 9.5388 10.0486 LDB: ============= START OF LOAD BALANCING ============== 47019.6 LDB: ============== END OF LOAD BALANCING =============== 47019.6 LDB: =============== DONE WITH MIGRATION ================ 47019.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47019.9 LDB: Largest compute 1458 load 0.043405 is 14.5% of average load 0.299380 LDB: Average compute 0.010238 is 3.4% of average load 0.299380 LDB: TIME 47019.9 LOAD: AVG 0.29938 MAX 0.322435 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47019.9 LOAD: AVG 0.29938 MAX 0.322435 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47019.9 LOAD: AVG 0.29938 MAX 0.315732 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47019.9 LDB: =============== DONE WITH MIGRATION ================ 47019.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48018000 264.769 -79.3076 -104.815 -79.3076 232.956 -223.991 -104.815 -223.991 -650.42 GPRESSURE: 48018000 169.363 -23.7296 71.6564 -99.264 66.2099 -327.591 26.1493 -135.495 -338.643 PRESSAVG: 48018000 43.5704 -17.7839 -76.2482 -17.7839 1.49218 22.8834 -76.2482 22.8834 -22.8523 GPRESSAVG: 48018000 44.7973 -15.0856 -76.5438 -18.6754 1.97171 23.0937 -75.3547 21.4972 -24.2076 TIMING: 48018000 CPU: 47021.8, 0.00843903/step Wall: 47021.8, 0.00843903/step, 4.64615 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48018000 1859.1283 10484.2972 6900.6859 75.7326 -68128.4306 -403.7469 0.0000 0.0000 22163.5940 -27048.7394 313.2533 -49212.3334 -26877.2311 311.0968 -50.8981 -34.3569 310454.9096 7.4034 7.5204 PRESSURE: 48018500 -153.211 155.507 -305.203 155.507 -447.871 118.194 -305.203 118.194 -46.3761 GPRESSURE: 48018500 -13.74 -50.5676 -196.024 66.1201 -371.656 196.452 -325.419 202.358 -175.597 PRESSAVG: 48018500 4.89238 41.3033 -10.6384 41.3033 -13.626 -55.2065 -10.6384 -55.2065 -8.60624 GPRESSAVG: 48018500 4.52966 41.444 -9.96248 41.8635 -13.9528 -54.174 -10.7377 -56.3296 -10.0925 TIMING: 48018500 CPU: 47026, 0.00838818/step Wall: 47026, 0.00838819/step, 4.617 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48018500 1903.8603 10369.1881 6949.9035 75.4155 -67955.6066 -474.0271 0.0000 0.0000 21955.3217 -27175.9447 310.3097 -49131.2663 -27003.9508 311.7171 -215.8193 -186.9976 311093.2508 -5.7800 -6.5052 PRESSURE: 48019000 -122.649 -92.6657 263.987 -92.6657 161.419 -178.244 263.987 -178.244 -321.024 GPRESSURE: 48019000 -155.204 -98.9637 340.035 -288.167 192.942 -152.38 266.366 -305.216 -251.16 PRESSAVG: 48019000 36.7868 -1.11494 45.5933 -1.11494 21.0137 21.702 45.5933 21.702 -5.98193 GPRESSAVG: 48019000 36.1911 -2.38478 45.1418 -1.54231 20.901 21.1823 45.2808 22.3985 -7.95718 TIMING: 48019000 CPU: 47030.3, 0.0084679/step Wall: 47030.3, 0.0084679/step, 4.6597 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48019000 1878.6964 10513.5201 6904.4540 90.3934 -67967.6802 -527.7881 0.0000 0.0000 21997.7476 -27110.6569 310.9093 -49108.4045 -26936.7095 311.4161 -94.0849 -71.1404 310438.1767 17.2728 16.3783 LDB: ============= START OF LOAD BALANCING ============== 47033.1 LDB: ============== END OF LOAD BALANCING =============== 47033.1 LDB: =============== DONE WITH MIGRATION ================ 47033.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47033.4 LDB: Largest compute 130 load 0.044285 is 14.8% of average load 0.300131 LDB: Average compute 0.010257 is 3.4% of average load 0.300131 LDB: TIME 47033.4 LOAD: AVG 0.300131 MAX 0.325377 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47033.4 LOAD: AVG 0.300131 MAX 0.325377 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47033.4 LOAD: AVG 0.300131 MAX 0.316284 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47033.4 LDB: =============== DONE WITH MIGRATION ================ 47033.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48019500 401.085 297.317 149.825 297.317 473.772 -251.765 149.825 -251.765 346.403 GPRESSURE: 48019500 542.293 224.806 145.607 299.834 392.17 -181.739 -29.9119 -238.004 364.158 PRESSAVG: 48019500 59.4662 10.9036 21.3573 10.9036 14.2311 -27.2428 21.3573 -27.2428 -2.77215 GPRESSAVG: 48019500 60.4682 11.8974 21.3883 11.4981 14.9501 -26.8455 20.0243 -27.5722 -3.44264 TIMING: 48019500 CPU: 47034.5, 0.00847763/step Wall: 47034.5, 0.00847762/step, 4.66387 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48019500 1858.7250 10213.3118 6907.1704 82.0748 -67928.6729 -470.8588 0.0000 0.0000 22110.4500 -27227.7997 312.5022 -49338.2497 -27055.4685 311.7125 407.0867 432.8738 309933.2070 23.6417 23.9919 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 -26.5461 -251.842 314.36 -251.842 -411.861 105.835 314.36 105.835 101.21 GPRESSURE: 48020000 -24.6835 -199.717 217.139 -139.008 -474.436 108.161 241.962 272.733 232.278 PRESSAVG: 48020000 32.4184 90.0677 -9.54466 90.0677 -8.6358 36.1516 -9.54466 36.1516 15.6593 GPRESSAVG: 48020000 33.9055 89.4465 -9.98431 90.8581 -9.57795 35.1487 -9.61646 37.1488 16.4884 TIMING: 48020000 CPU: 47038.7, 0.00841187/step Wall: 47038.7, 0.00841187/step, 4.62653 hours remaining, 3875.628906 MB of memory 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 1927.8118 10355.2480 6892.9666 87.1902 -67960.9083 -540.2859 0.0000 0.0000 21939.1984 -27298.7793 310.0818 -49237.9777 -27116.8058 310.5437 -112.3990 -88.9472 310322.2907 13.1473 13.6053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48020000 PRESSURE: 48020500 -126.064 -190.249 57.9678 -190.249 213.037 -277.197 57.9678 -277.197 499.094 GPRESSURE: 48020500 -65.8838 44.657 112.296 -248.829 361.854 -192.726 221.746 10.3759 303.145 PRESSAVG: 48020500 -8.79538 -8.57369 21.9678 -8.57369 -7.4488 9.95111 21.9678 9.95111 15.7674 GPRESSAVG: 48020500 -8.43922 -9.04188 24.6733 -7.65115 -5.94352 10.2948 21.1183 10.4639 15.0797 TIMING: 48020500 CPU: 47042.9, 0.00844029/step Wall: 47042.9, 0.00844029/step, 4.64099 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48020500 1833.9723 10303.6513 6858.0717 79.1582 -67863.8461 -546.9702 0.0000 0.0000 21931.8601 -27404.1026 309.9781 -49335.9627 -27235.6376 309.8090 195.3556 199.7051 311150.8866 -0.1589 0.2323 LDB: ============= START OF LOAD BALANCING ============== 47046.6 LDB: ============== END OF LOAD BALANCING =============== 47046.6 LDB: =============== DONE WITH MIGRATION ================ 47046.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47046.9 LDB: Largest compute 2891 load 0.041510 is 13.9% of average load 0.299275 LDB: Average compute 0.010226 is 3.4% of average load 0.299275 LDB: TIME 47046.9 LOAD: AVG 0.299275 MAX 0.320542 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47046.9 LOAD: AVG 0.299275 MAX 0.320542 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47046.9 LOAD: AVG 0.299275 MAX 0.315647 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47046.9 LDB: =============== DONE WITH MIGRATION ================ 47046.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48021000 -257.562 182.926 136.007 182.926 147.395 327.139 136.007 327.139 -600.279 GPRESSURE: 48021000 -180.548 91.6471 194.508 50.6977 -17.7635 367.681 162.667 433.457 -493.933 PRESSAVG: 48021000 -20.2869 39.631 24.9987 39.631 -2.66193 31.5862 24.9987 31.5862 -0.111606 GPRESSAVG: 48021000 -21.3853 41.3654 24.9654 38.9872 -1.85554 30.4876 27.8022 30.0407 0.81272 TIMING: 48021000 CPU: 47047.1, 0.00840778/step Wall: 47047.1, 0.00840778/step, 4.62194 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48021000 1798.5101 10400.8946 6843.6763 74.1935 -67951.2875 -611.4502 0.0000 0.0000 21894.1517 -27551.3114 309.4451 -49445.4631 -27373.5924 309.1712 -236.8154 -230.7482 310906.5293 -7.6868 -7.4760 PRESSURE: 48021500 781.557 430.987 120.748 430.987 268.453 -230.046 120.748 -230.046 780.397 GPRESSURE: 48021500 724.822 499.927 186.685 416.179 301.196 -141.557 196.806 -158.273 843.8 PRESSAVG: 48021500 3.56154 42.6735 47.3457 42.6735 28.6367 14.1239 47.3457 14.1239 -24.8977 GPRESSAVG: 48021500 2.36177 39.1558 47.3716 44.7923 27.5287 13.3972 47.8861 12.7189 -24.559 TIMING: 48021500 CPU: 47051.3, 0.00839197/step Wall: 47051.3, 0.00839197/step, 4.61209 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48021500 1856.5136 10489.2127 6925.1544 82.7091 -67943.0803 -504.3314 0.0000 0.0000 21983.2727 -27110.5492 310.7047 -49093.8219 -26942.3176 309.5069 610.1357 623.2726 310983.5684 2.4335 1.7772 PRESSURE: 48022000 738.179 151.962 184.828 151.962 394.561 269.53 184.828 269.53 701.088 GPRESSURE: 48022000 809.959 197.106 140.78 -16.9665 460.286 313.979 234.046 155.934 653.327 PRESSAVG: 48022000 20.0057 37.0818 6.42882 37.0818 -11.0663 25.2374 6.42882 25.2374 -3.79537 GPRESSAVG: 48022000 19.4433 39.9859 5.8342 35.5344 -9.81942 25.3643 4.50444 22.1657 -4.99964 TIMING: 48022000 CPU: 47055.5, 0.00837708/step Wall: 47055.5, 0.00837708/step, 4.60274 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48022000 1819.1740 10339.4183 6940.7843 73.3805 -68177.7399 -408.2561 0.0000 0.0000 21978.1690 -27435.0699 310.6326 -49413.2389 -27265.2031 310.3161 611.2762 641.1906 309825.4661 1.7147 1.5414 LDB: ============= START OF LOAD BALANCING ============== 47060 LDB: ============== END OF LOAD BALANCING =============== 47060 LDB: =============== DONE WITH MIGRATION ================ 47060 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47060.3 LDB: Largest compute 2882 load 0.042104 is 14.0% of average load 0.299937 LDB: Average compute 0.010238 is 3.4% of average load 0.299937 LDB: TIME 47060.3 LOAD: AVG 0.299937 MAX 0.32825 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47060.3 LOAD: AVG 0.299937 MAX 0.32825 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47060.3 LOAD: AVG 0.299937 MAX 0.316422 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47060.3 LDB: =============== DONE WITH MIGRATION ================ 47060.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48022500 -495.96 -233.934 108.978 -233.934 -145.185 290.676 108.978 290.676 -104.07 GPRESSURE: 48022500 -372.341 -411.785 76.563 -260.875 -157.8 199.378 28.0586 164.999 -186.768 PRESSAVG: 48022500 -19.6998 28.197 -13.127 28.197 8.32888 -4.65592 -13.127 -4.65592 6.28026 GPRESSAVG: 48022500 -20.2208 28.4094 -12.1053 27.9662 8.85173 -4.04031 -12.4343 -2.23036 7.17788 TIMING: 48022500 CPU: 47059.7, 0.00840978/step Wall: 47059.7, 0.00840978/step, 4.61954 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48022500 1873.5674 10437.7438 6943.6919 85.9943 -67749.2217 -550.4590 0.0000 0.0000 21993.5485 -26965.1350 310.8499 -48958.6834 -26791.8753 310.6881 -248.4050 -238.9698 312517.3308 -1.6969 -1.3971 PRESSURE: 48023000 400.776 215.138 -51.5181 215.138 -18.0118 12.3876 -51.5181 12.3876 325.754 GPRESSURE: 48023000 414.126 154.223 -111.989 460.216 7.35828 83.1746 -16.1454 -109.981 359.582 PRESSAVG: 48023000 -5.42203 68.4968 -26.9135 68.4968 -41.5398 22.8283 -26.9135 22.8283 -0.390323 GPRESSAVG: 48023000 -4.98473 66.8035 -28.8727 70.2423 -40.9181 21.6632 -27.8698 20.1692 -0.392677 TIMING: 48023000 CPU: 47063.9, 0.00842785/step Wall: 47063.9, 0.00842785/step, 4.6283 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48023000 1902.7289 10350.0394 6887.7648 85.8270 -67905.4506 -581.8129 0.0000 0.0000 22042.7093 -27218.1940 311.5448 -49260.9034 -27043.3344 311.1243 236.1727 260.3554 311233.0788 -15.7840 -15.4318 PRESSURE: 48023500 -90.3911 192.316 -40.9395 192.316 -583.382 57.5591 -40.9395 57.5591 215.796 GPRESSURE: 48023500 -291.121 6.63151 -177.372 200.75 -279.926 107.296 111.68 -4.14565 74.3309 PRESSAVG: 48023500 51.064 20.1663 23.3143 20.1663 -41.9736 -6.25005 23.3143 -6.25005 7.05754 GPRESSAVG: 48023500 51.146 18.7267 22.4326 20.3903 -42.9095 -5.39848 24.8164 -6.19217 6.36911 TIMING: 48023500 CPU: 47068.1, 0.00841964/step Wall: 47068.1, 0.00841964/step, 4.62262 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48023500 1891.8679 10178.0616 6901.8350 82.7798 -67963.4854 -458.6386 0.0000 0.0000 22033.7035 -27333.8762 311.4175 -49367.5797 -27161.5242 309.5477 -152.6590 -165.5723 312074.6113 5.3827 4.8685 LDB: ============= START OF LOAD BALANCING ============== 47073.4 LDB: ============== END OF LOAD BALANCING =============== 47073.4 LDB: =============== DONE WITH MIGRATION ================ 47073.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47073.8 LDB: Largest compute 2882 load 0.041307 is 13.8% of average load 0.299950 LDB: Average compute 0.010222 is 3.4% of average load 0.299950 LDB: TIME 47073.8 LOAD: AVG 0.29995 MAX 0.328037 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47073.8 LOAD: AVG 0.29995 MAX 0.328037 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47073.8 LOAD: AVG 0.29995 MAX 0.315663 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47073.8 LDB: =============== DONE WITH MIGRATION ================ 47073.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48024000 468.342 -111.627 128.644 -111.627 22.1413 -217.396 128.644 -217.396 431.547 GPRESSURE: 48024000 511.815 -130.888 -0.853368 -188.44 -29.2393 -174.882 160.784 -342.165 470.942 PRESSAVG: 48024000 22.8328 3.29144 -7.13656 3.29144 -28.2657 -64.7674 -7.13656 -64.7674 5.14412 GPRESSAVG: 48024000 23.6991 4.66384 -6.83588 1.28389 -30.4612 -61.5288 -5.89107 -63.5185 6.98047 TIMING: 48024000 CPU: 47072.3, 0.00837583/step Wall: 47072.3, 0.00837583/step, 4.5974 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48024000 1911.7130 10328.5580 6910.5692 84.0545 -67830.5340 -444.2285 0.0000 0.0000 22043.5426 -26996.3251 311.5566 -49039.8677 -26824.9964 310.7334 307.3434 317.8394 311016.5435 -0.0963 0.0728 PRESSURE: 48024500 -37.0393 114.731 -19.009 114.731 322.992 -174.97 -19.009 -174.97 -135.259 GPRESSURE: 48024500 97.5593 -37.9297 -53.6207 175.409 366.749 -135.452 -116.373 -257.55 -222.012 PRESSAVG: 48024500 65.8115 -8.02866 -42.4519 -8.02866 -12.767 -17.5273 -42.4519 -17.5273 20.1385 GPRESSAVG: 48024500 67.2584 -9.31042 -41.0627 -6.94793 -9.49977 -20.5368 -44.3199 -18.5036 19.4159 TIMING: 48024500 CPU: 47076.5, 0.00837697/step Wall: 47076.5, 0.00837698/step, 4.59687 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48024500 1889.1814 10322.4718 6913.2488 80.8529 -67597.3100 -632.5330 0.0000 0.0000 21887.7108 -27136.3772 309.3541 -49024.0881 -26961.8330 310.5484 50.2314 80.7656 311488.4109 24.3943 25.7248 PRESSURE: 48025000 -600.37 230.247 -72.0604 230.247 -750.025 -365.254 -72.0604 -365.254 -238.466 GPRESSURE: 48025000 -641.956 266.666 -143.998 325.59 -699.479 -382.953 -121.76 -281.638 -228.748 PRESSAVG: 48025000 70.4309 49.7964 -11.987 49.7964 -75.4492 -81.7542 -11.987 -81.7542 23.6441 GPRESSAVG: 48025000 71.9735 52.6704 -11.7385 49.4373 -76.3443 -80.959 -11.8011 -81.9376 23.6923 TIMING: 48025000 CPU: 47080.7, 0.00843054/step Wall: 47080.7, 0.00843054/step, 4.62509 hours remaining, 3875.628906 MB of memory 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 1947.2523 10317.6150 6897.7992 101.2507 -67719.6705 -775.3987 0.0000 0.0000 22102.7034 -27128.4487 312.3927 -49231.1521 -26952.8470 310.0858 -529.6204 -523.3943 312220.8806 6.2086 6.4405 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48025000 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: 48025500 32.5166 246.247 -8.10687 246.247 286.685 -513.907 -8.10687 -513.907 789.349 GPRESSURE: 48025500 187.744 161.129 -110.733 299.413 181.957 -570.209 -67.5006 -362.228 858.326 PRESSAVG: 48025500 29.626 5.01048 -16.5573 5.01049 -38.1451 -75.721 -16.5573 -75.721 21.3877 GPRESSAVG: 48025500 28.5824 3.70157 -17.4813 5.20681 -39.523 -76.7408 -14.5499 -77.3602 21.2173 TIMING: 48025500 CPU: 47084.9, 0.00839313/step Wall: 47084.9, 0.00839313/step, 4.6034 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48025500 1875.2096 10380.8701 6934.4879 82.3852 -67843.1833 -502.7627 0.0000 0.0000 22124.5341 -26948.4591 312.7013 -49072.9932 -26779.2536 311.0663 369.5169 409.3426 310602.3685 4.2895 3.4256 LDB: ============= START OF LOAD BALANCING ============== 47086.9 LDB: ============== END OF LOAD BALANCING =============== 47086.9 LDB: =============== DONE WITH MIGRATION ================ 47086.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47087.2 LDB: Largest compute 145 load 0.043990 is 14.7% of average load 0.300211 LDB: Average compute 0.010259 is 3.4% of average load 0.300211 LDB: TIME 47087.2 LOAD: AVG 0.300211 MAX 0.329113 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47087.2 LOAD: AVG 0.300211 MAX 0.329113 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47087.2 LOAD: AVG 0.300211 MAX 0.31646 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47087.3 LDB: =============== DONE WITH MIGRATION ================ 47087.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48026000 491.211 156.969 -36.1505 156.969 695.628 329.481 -36.1505 329.481 -224.108 GPRESSURE: 48026000 500.009 118.464 -172.983 201.039 701.744 385.008 12.6124 241.199 -246.481 PRESSAVG: 48026000 65.4357 34.8402 -57.7425 34.8402 -31.7531 -49.0921 -57.7425 -49.0921 2.57281 GPRESSAVG: 48026000 66.6319 38.7545 -57.6357 33.6971 -32.7942 -49.2596 -56.9868 -48.8977 3.07048 TIMING: 48026000 CPU: 47089.1, 0.00840322/step Wall: 47089.1, 0.00840322/step, 4.60777 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48026000 1940.3173 10413.7233 6868.7355 82.6516 -67818.1669 -460.8324 0.0000 0.0000 22085.1032 -26888.4683 312.1440 -48973.5715 -26713.7194 312.8059 320.9104 318.4241 311155.2925 12.0852 12.3027 PRESSURE: 48026500 48.3037 10.1007 -91.8026 10.1007 -659.388 79.8004 -91.8026 79.8004 -81.3939 GPRESSURE: 48026500 -87.8333 -216.377 -411.342 -82.4296 -507.757 164.886 -26.8147 144.916 -106.695 PRESSAVG: 48026500 56.3277 4.98505 -62.1601 4.98505 -39.6368 19.0983 -62.1601 19.0983 20.957 GPRESSAVG: 48026500 56.7261 3.15529 -63.0694 5.98769 -37.4746 18.5938 -62.2269 19.1657 21.1597 TIMING: 48026500 CPU: 47093.4, 0.00857394/step Wall: 47093.4, 0.00857394/step, 4.70019 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48026500 1848.9651 10319.2626 6901.5222 89.3816 -67773.1171 -521.2576 0.0000 0.0000 21852.1099 -27283.1333 308.8509 -49135.2432 -27121.5496 310.3142 -230.8262 -234.0950 312494.3402 12.5493 13.4704 PRESSURE: 48027000 181.216 -313.459 -40.1707 -313.459 28.624 122.997 -40.1707 122.997 312.499 GPRESSURE: 48027000 227.31 -316.672 -3.01111 -382.11 61.2785 256.699 -115.572 37.0578 270.326 PRESSAVG: 48027000 -2.41805 -44.457 14.0649 -44.457 -79.7654 -44.4471 14.0649 -44.4471 30.0903 GPRESSAVG: 48027000 -1.76597 -46.0903 14.8236 -43.9421 -77.9091 -43.7939 14.9204 -42.8283 29.9264 TIMING: 48027000 CPU: 47097.6, 0.00839482/step Wall: 47097.6, 0.00839482/step, 4.60083 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48027000 1804.8789 10152.4582 6934.1500 85.6785 -67879.5845 -564.0090 0.0000 0.0000 21907.7141 -27558.7138 309.6368 -49466.4279 -27400.0487 309.0031 174.1131 186.3048 310189.1229 -17.3644 -16.5829 LDB: ============= START OF LOAD BALANCING ============== 47100.4 LDB: ============== END OF LOAD BALANCING =============== 47100.4 LDB: =============== DONE WITH MIGRATION ================ 47100.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47100.8 LDB: Largest compute 145 load 0.043420 is 14.4% of average load 0.300659 LDB: Average compute 0.010260 is 3.4% of average load 0.300659 LDB: TIME 47100.8 LOAD: AVG 0.300659 MAX 0.32857 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47100.8 LOAD: AVG 0.300659 MAX 0.32857 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47100.8 LOAD: AVG 0.300659 MAX 0.317123 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47100.8 LDB: =============== DONE WITH MIGRATION ================ 47100.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48027500 189.5 352.068 226.915 352.068 152.969 82.5469 226.915 82.5469 418.354 GPRESSURE: 48027500 216.671 213.331 154.846 308.365 228.721 138.83 237.424 176.212 339.733 PRESSAVG: 48027500 15.0182 5.12524 -14.0131 5.12524 -35.0623 -56.816 -14.0131 -56.816 43.6296 GPRESSAVG: 48027500 14.498 5.41573 -13.6727 3.57876 -35.1784 -56.5991 -13.1166 -59.9417 42.9584 TIMING: 48027500 CPU: 47101.8, 0.00839376/step Wall: 47101.8, 0.00839376/step, 4.59908 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48027500 1894.7157 10445.3738 6878.5419 77.1855 -67929.7678 -615.7720 0.0000 0.0000 21902.9609 -27346.7621 309.5696 -49249.7230 -27188.1463 308.6223 253.6078 261.7086 311421.0343 7.8618 7.4260 PRESSURE: 48028000 -428.837 45.2409 46.9601 45.2409 456.852 -43.0525 46.9601 -43.0525 -301.493 GPRESSURE: 48028000 -330.396 229.481 153.345 36.9503 472.662 -20.9169 70.4042 -51.5813 -394.027 PRESSAVG: 48028000 38.607 20.6287 -29.5557 20.6287 -11.0712 -88.684 -29.5557 -88.684 -29.7127 GPRESSAVG: 48028000 41.1244 20.7089 -30.7711 21.2709 -12.984 -91.0225 -28.3135 -86.0784 -28.489 TIMING: 48028000 CPU: 47106, 0.00840309/step Wall: 47106, 0.00840308/step, 4.60302 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48028000 1813.2570 10330.4261 6865.6836 91.4856 -67870.1434 -539.2112 0.0000 0.0000 22075.8621 -27232.6402 312.0133 -49308.5023 -27055.8808 310.4200 -91.1593 -83.9204 311521.3227 -0.7256 -0.1162 PRESSURE: 48028500 152.05 111.719 329.954 111.719 -543.335 289.45 329.954 289.45 225.974 GPRESSURE: 48028500 152.288 45.7678 214.114 120.335 -523.135 260.205 135.362 135.352 281.72 PRESSAVG: 48028500 32.3679 -1.10937 0.22639 -1.10937 -23.198 21.4891 0.22639 21.4891 31.4066 GPRESSAVG: 48028500 32.0176 -0.485939 1.75383 -2.69726 -24.6163 21.1088 1.3159 21.5819 31.3184 TIMING: 48028500 CPU: 47110.2, 0.00838527/step Wall: 47110.2, 0.00838527/step, 4.5921 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48028500 1846.9341 10275.2878 6912.0079 90.4095 -67421.8671 -711.8053 0.0000 0.0000 21650.4599 -27358.5733 306.0008 -49009.0331 -27186.8012 309.2902 -55.1038 -29.7089 310712.2768 13.5255 12.9066 LDB: ============= START OF LOAD BALANCING ============== 47113.9 LDB: ============== END OF LOAD BALANCING =============== 47113.9 LDB: =============== DONE WITH MIGRATION ================ 47113.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47114.2 LDB: Largest compute 145 load 0.040689 is 13.5% of average load 0.300489 LDB: Average compute 0.010242 is 3.4% of average load 0.300489 LDB: TIME 47114.2 LOAD: AVG 0.300489 MAX 0.324551 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47114.2 LOAD: AVG 0.300489 MAX 0.324551 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47114.2 LOAD: AVG 0.300489 MAX 0.316911 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47114.2 LDB: =============== DONE WITH MIGRATION ================ 47114.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48029000 -207.746 119.647 -176.44 119.647 -699.414 138.747 -176.44 138.747 109.724 GPRESSURE: 48029000 -237.958 126.129 -242.451 54.0996 -525.002 46.4195 -161.604 153.364 -3.64524 PRESSAVG: 48029000 43.3106 11.2078 37.5854 11.2078 -93.9515 -88.9998 37.5854 -88.9998 9.73555 GPRESSAVG: 48029000 42.7808 11.3846 37.2465 11.9138 -91.4805 -87.2779 36.9921 -88.6575 11.3195 TIMING: 48029000 CPU: 47114.4, 0.00843072/step Wall: 47114.4, 0.00843072/step, 4.61582 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48029000 1903.4840 10361.3090 6836.4491 75.1478 -67539.6718 -730.2483 0.0000 0.0000 21923.0817 -27170.4486 309.8540 -49093.5303 -26995.6203 310.4959 -265.8119 -255.5351 311373.4171 -13.6351 -12.4601 PRESSURE: 48029500 31.4591 -79.7826 -16.7402 -79.7826 78.145 -19.6019 -16.7402 -19.6019 570.659 GPRESSURE: 48029500 65.2711 -115.747 -159.519 -38.742 21.64 -78.4627 -102.764 185.654 600.623 PRESSAVG: 48029500 -13.8963 50.6342 -10.6343 50.6342 -32.3129 -30.5713 -10.6343 -30.5713 -35.5737 GPRESSAVG: 48029500 -15.7035 50.2482 -12.6917 51.3091 -31.1536 -31.8174 -11.319 -31.2002 -36.7759 TIMING: 48029500 CPU: 47118.6, 0.00841849/step Wall: 47118.6, 0.00841849/step, 4.60795 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48029500 1884.2948 10305.6374 6887.6378 84.0787 -67486.7197 -697.9461 0.0000 0.0000 21993.9064 -27029.1107 310.8550 -49023.0171 -26849.4490 310.1024 226.7545 229.1779 311315.4727 -27.2609 -27.8777 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 169.475 295.242 472.401 295.242 -407.644 31.4475 472.401 31.4475 -17.7377 GPRESSURE: 48030000 122.098 360.161 375.89 104.632 -307.827 -59.5772 354.627 195.574 23.3664 PRESSAVG: 48030000 -1.32704 30.6901 28.7762 30.6901 2.06596 27.4315 28.7762 27.4315 -18.8617 GPRESSAVG: 48030000 -1.57576 31.9311 31.582 31.5424 -0.1377 28.0139 28.9607 28.73 -18.78 TIMING: 48030000 CPU: 47122.8, 0.00843625/step Wall: 47122.8, 0.00843625/step, 4.6165 hours remaining, 3875.628906 MB of memory 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 1884.5183 10349.6417 6933.3277 80.9260 -67762.9573 -568.3454 0.0000 0.0000 21773.0077 -27309.8813 307.7329 -49082.8890 -27141.7680 310.1610 -85.3023 -54.1208 310300.9435 -6.0409 -6.8312 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48030000 LDB: ============= START OF LOAD BALANCING ============== 47127.4 LDB: ============== END OF LOAD BALANCING =============== 47127.4 LDB: =============== DONE WITH MIGRATION ================ 47127.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47127.8 LDB: Largest compute 468 load 0.040303 is 13.4% of average load 0.300058 LDB: Average compute 0.010221 is 3.4% of average load 0.300058 LDB: TIME 47127.8 LOAD: AVG 0.300058 MAX 0.321548 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47127.8 LOAD: AVG 0.300058 MAX 0.321548 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47127.8 LOAD: AVG 0.300058 MAX 0.316483 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47127.8 LDB: =============== DONE WITH MIGRATION ================ 47127.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48030500 302.82 288.835 24.2593 288.835 -435.777 -291.623 24.2593 -291.623 -263.825 GPRESSURE: 48030500 303.025 214.59 -66.1721 193.319 -269.644 -164.179 -111.737 -363.535 -295.625 PRESSAVG: 48030500 -104.407 11.9888 39.1719 11.9888 72.4938 -2.71283 39.1719 -2.71283 17.1977 GPRESSAVG: 48030500 -103.502 12.3405 38.5307 11.4737 73.7173 -1.73843 39.5286 -4.30581 16.5721 TIMING: 48030500 CPU: 47127.1, 0.00859304/step Wall: 47127.1, 0.00859304/step, 4.70111 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48030500 1854.8907 10251.7310 6873.8692 77.8920 -67472.4432 -681.7389 0.0000 0.0000 21952.5042 -27143.2951 310.2698 -49095.7993 -26976.3608 309.1967 -132.2606 -87.4145 311874.1629 -4.9052 -4.4041 PRESSURE: 48031000 -449.498 22.022 127.405 22.022 -154.845 -143.087 127.405 -143.087 -102.142 GPRESSURE: 48031000 -363.16 24.7455 121.113 -26.2002 -124.965 -340.657 -46.6288 -34.7341 -146.618 PRESSAVG: 48031000 -10.6695 -20.0326 -74.744 -20.0326 21.669 -65.1526 -74.744 -65.1526 42.532 GPRESSAVG: 48031000 -12.6714 -20.5505 -73.6859 -20.5897 22.1662 -63.1405 -75.0712 -66.7786 42.9762 TIMING: 48031000 CPU: 47131.3, 0.00840898/step Wall: 47131.3, 0.00840898/step, 4.59924 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48031000 1877.5082 10393.1296 6891.3578 81.8019 -67954.7708 -568.7086 0.0000 0.0000 21971.1694 -27308.5124 310.5337 -49279.6818 -27136.9819 310.2507 -235.4950 -211.5812 310307.8845 17.8438 17.4903 PRESSURE: 48031500 660.645 28.0405 98.5023 28.0405 705.707 -103.452 98.5023 -103.452 7.80436 GPRESSURE: 48031500 705.114 -84.103 65.3714 -32.6337 642.961 -169.139 117.48 -151.004 115.225 PRESSAVG: 48031500 -20.7731 -21.7832 -58.3514 -21.7832 31.869 -2.56418 -58.3514 -2.56418 -17.9329 GPRESSAVG: 48031500 -19.391 -24.2884 -59.2243 -19.4002 32.2419 -4.2703 -56.4712 -3.98807 -18.1148 TIMING: 48031500 CPU: 47135.6, 0.00845136/step Wall: 47135.6, 0.00845136/step, 4.62125 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48031500 1859.1786 10172.4592 6838.3092 81.0736 -68208.8189 -306.2195 0.0000 0.0000 21986.8153 -27577.2025 310.7548 -49564.0178 -27407.3708 309.1420 458.0523 487.7664 310228.2534 -2.2790 -1.7546 LDB: ============= START OF LOAD BALANCING ============== 47140.9 LDB: ============== END OF LOAD BALANCING =============== 47140.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47140.9 LDB: ============= START OF LOAD BALANCING ============== 47141.2 LDB: Largest compute 2970 load 0.041989 is 13.9% of average load 0.301892 LDB: Average compute 0.010265 is 3.4% of average load 0.301892 LDB: TIME 47141.2 LOAD: AVG 0.301892 MAX 0.323428 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47141.2 LOAD: AVG 0.301892 MAX 0.323428 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47141.2 LOAD: AVG 0.301892 MAX 0.317861 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47141.3 LDB: =============== DONE WITH MIGRATION ================ 47141.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48032000 -8.84806 -56.606 36.217 -56.606 -400.09 -327.59 36.217 -327.59 -229.863 GPRESSURE: 48032000 -93.1936 -141.514 19.2264 43.9043 -442.391 -340.653 59.9175 -41.8967 -18.8727 PRESSAVG: 48032000 36.3753 -8.42567 -28.1803 -8.42567 -5.50701 -19.0464 -28.1803 -19.0464 -24.9084 GPRESSAVG: 48032000 36.5498 -6.8574 -26.869 -7.91277 -6.81028 -18.2039 -28.0977 -19.1598 -23.8253 TIMING: 48032000 CPU: 47139.8, 0.00842275/step Wall: 47139.8, 0.00842274/step, 4.60443 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48032000 1868.5720 10429.6723 6918.3509 88.4046 -67858.5766 -677.9545 0.0000 0.0000 21796.1267 -27435.4045 308.0597 -49231.5312 -27260.3757 308.8480 -212.9337 -184.8191 311250.3718 1.9866 1.9714 PRESSURE: 48032500 -154.594 -292.126 -398.49 -292.126 -451.977 -194.455 -398.49 -194.455 145.506 GPRESSURE: 48032500 -276.439 -249.312 -407.04 -311.602 -250.747 -58.0954 -476.123 -39.6986 137.243 PRESSAVG: 48032500 24.0041 -21.4764 -55.1115 -21.4764 -19.4818 -38.7283 -55.1115 -38.7283 -31.7459 GPRESSAVG: 48032500 23.8373 -23.9475 -55.5514 -21.351 -18.1357 -36.9885 -54.9637 -38.8312 -33.3544 TIMING: 48032500 CPU: 47144, 0.00839815/step Wall: 47144, 0.00839815/step, 4.58982 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48032500 1830.8678 10391.0405 6923.8795 85.5596 -67758.3458 -535.0031 0.0000 0.0000 21910.6682 -27151.3333 309.6785 -49062.0015 -26988.2311 309.2103 -153.6883 -129.9808 311827.8430 -9.0745 -9.2176 PRESSURE: 48033000 430.101 111.972 -503.773 111.972 116.717 116.43 -503.773 116.43 109.631 GPRESSURE: 48033000 344.717 71.071 -435.706 69.7346 314.947 235.532 -610.442 -74.8438 60.5498 PRESSAVG: 48033000 -5.3716 0.779721 -30.7945 0.779721 -9.34672 4.51085 -30.7945 4.51085 -32.6263 GPRESSAVG: 48033000 -4.7704 0.666941 -30.9952 -3.26709 -11.8355 5.3258 -32.7583 6.20685 -31.3761 TIMING: 48033000 CPU: 47148.2, 0.00838645/step Wall: 47148.2, 0.00838645/step, 4.58226 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48033000 1822.2989 10332.2748 6868.0032 89.5675 -68006.7915 -442.4421 0.0000 0.0000 22019.1812 -27317.9081 311.2122 -49337.0893 -27143.4342 309.4737 218.8164 240.0714 311859.5187 -15.7815 -15.9940 PRESSURE: 48033500 33.8375 61.551 -236.111 61.551 66.2681 88.6336 -236.111 88.6336 -439.576 GPRESSURE: 48033500 70.5144 58.3412 -277.96 172.881 -26.3639 158.411 -240.503 -123.581 -360.337 PRESSAVG: 48033500 -59.533 -8.69565 -27.4145 -8.69565 88.5626 -19.7483 -27.4145 -19.7483 -31.4248 GPRESSAVG: 48033500 -59.3452 -8.27107 -27.6842 -8.43359 88.1992 -20.6707 -28.7848 -19.83 -30.5908 TIMING: 48033500 CPU: 47152.4, 0.00840068/step Wall: 47152.4, 0.00840068/step, 4.58887 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48033500 1844.9492 10417.1384 6941.6875 76.5648 -67914.8360 -390.3706 0.0000 0.0000 22018.1490 -27006.7176 311.1976 -49024.8666 -26839.1944 310.2802 -113.1567 -105.3955 312718.4049 -0.7984 -0.5789 LDB: ============= START OF LOAD BALANCING ============== 47154.3 LDB: ============== END OF LOAD BALANCING =============== 47154.3 LDB: =============== DONE WITH MIGRATION ================ 47154.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47154.7 LDB: Largest compute 1532 load 0.042228 is 14.1% of average load 0.299191 LDB: Average compute 0.010187 is 3.4% of average load 0.299191 LDB: TIME 47154.7 LOAD: AVG 0.299191 MAX 0.325946 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47154.7 LOAD: AVG 0.299191 MAX 0.325946 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47154.7 LOAD: AVG 0.299191 MAX 0.315464 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47154.7 LDB: =============== DONE WITH MIGRATION ================ 47154.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48034000 0.0553923 218.582 -32.4795 218.582 470.14 73.8745 -32.4795 73.8745 68.785 GPRESSURE: 48034000 92.6644 90.0576 -71.2562 226.278 320.917 2.62261 -170.742 17.9936 155.573 PRESSAVG: 48034000 -28.2241 -13.4074 -46.3816 -13.4074 -18.7949 10.9264 -46.3816 10.9264 -34.6681 GPRESSAVG: 48034000 -29.8969 -11.4472 -46.7057 -12.7116 -18.2515 9.99429 -44.2358 12.0837 -33.3842 TIMING: 48034000 CPU: 47156.6, 0.00842325/step Wall: 47156.6, 0.00842325/step, 4.60003 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48034000 1884.4193 10356.1202 6933.2491 88.0248 -67493.9605 -671.6787 0.0000 0.0000 22025.8531 -26877.9727 311.3065 -48903.8257 -26711.5460 310.4921 179.6601 189.7180 312247.5191 -27.2290 -27.1775 PRESSURE: 48034500 -567.642 -42.2533 -342.829 -42.2533 -13.4366 -122.469 -342.829 -122.469 50.4815 GPRESSURE: 48034500 -353.816 190.625 -227.425 -79.8202 18.1463 -301.414 -19.4457 59.0807 -197.969 PRESSAVG: 48034500 101.589 70.3547 -14.7616 70.3547 -40.291 -7.97894 -14.7616 -7.97894 3.92617 GPRESSAVG: 48034500 102.261 71.7749 -15.5248 70.6048 -40.0279 -5.75927 -12.9452 -9.84923 3.72061 TIMING: 48034500 CPU: 47160.8, 0.00840966/step Wall: 47160.8, 0.00840966/step, 4.59144 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48034500 1909.8392 10450.3689 6896.6874 89.1038 -67796.9443 -587.5130 0.0000 0.0000 22076.5225 -26961.9354 312.0227 -49038.4580 -26797.0123 311.7169 -176.8656 -177.8797 311817.7114 21.7414 21.9845 PRESSURE: 48035000 623.915 212.704 139.942 212.704 206.784 19.534 139.942 19.534 -312.494 GPRESSURE: 48035000 559.923 219.779 95.9899 11.9731 174.686 -105.512 267.043 18.851 -217.876 PRESSAVG: 48035000 -10.0089 -16.1698 -14.8663 -16.1698 -52.1945 -17.9143 -14.8663 -17.9143 -30.438 GPRESSAVG: 48035000 -11.542 -15.9547 -14.6668 -14.2605 -52.4891 -19.5158 -17.2788 -16.5694 -28.5363 TIMING: 48035000 CPU: 47165, 0.00843083/step Wall: 47165, 0.00843083/step, 4.60183 hours remaining, 3875.628906 MB of memory 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 1870.5460 10395.3819 6916.2871 82.1988 -67535.5101 -626.4516 0.0000 0.0000 21923.5088 -26974.0392 309.8600 -48897.5480 -26807.7040 311.2621 172.7345 172.2445 311305.2655 -30.8805 -30.8558 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48035000 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 LDB: ============= START OF LOAD BALANCING ============== 47167.8 LDB: ============== END OF LOAD BALANCING =============== 47167.8 LDB: =============== DONE WITH MIGRATION ================ 47167.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47168.2 LDB: Largest compute 1106 load 0.040127 is 13.4% of average load 0.300320 LDB: Average compute 0.010229 is 3.4% of average load 0.300320 LDB: TIME 47168.2 LOAD: AVG 0.30032 MAX 0.328284 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47168.2 LOAD: AVG 0.30032 MAX 0.328284 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47168.2 LOAD: AVG 0.30032 MAX 0.316333 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47168.2 LDB: =============== DONE WITH MIGRATION ================ 47168.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48035500 205.82 -65.6533 -262.449 -65.6533 -357.5 -199.017 -262.449 -199.017 73.9552 GPRESSURE: 48035500 242.126 -203.75 -50.3537 -238.328 -370.875 28.5407 -246.427 14.1334 89.9378 PRESSAVG: 48035500 42.1162 38.0423 -16.51 38.0423 -76.5832 -24.7019 -16.51 -24.7019 -7.21271 GPRESSAVG: 48035500 41.5777 36.1441 -16.4022 39.7181 -75.7903 -26.1042 -16.6313 -23.5205 -6.60044 TIMING: 48035500 CPU: 47169.2, 0.00845049/step Wall: 47169.2, 0.00845049/step, 4.61139 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48035500 1899.6120 10471.1998 6868.7562 78.9880 -67801.4442 -545.0403 0.0000 0.0000 21844.4826 -27183.4459 308.7431 -49027.9285 -27015.9879 311.5029 -25.9082 -12.9373 310978.2048 -13.8932 -13.6043 PRESSURE: 48036000 261.256 247.641 99.2313 247.641 -3.5222 282.512 99.2313 282.512 -71.3296 GPRESSURE: 48036000 437.332 224.771 -24.4023 277.037 44.9095 173.653 -2.27363 191.087 -210.233 PRESSAVG: 48036000 -6.65443 -15.2586 -71.6308 -15.2586 -17.7928 -18.8951 -71.6308 -18.8951 -32.5453 GPRESSAVG: 48036000 -6.25854 -14.2751 -70.8051 -14.4161 -18.8363 -16.8364 -69.9275 -20.0349 -32.7404 TIMING: 48036000 CPU: 47173.4, 0.00840732/step Wall: 47173.4, 0.00840732/step, 4.58666 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48036000 1923.3223 10318.3327 6905.2711 77.5648 -67812.7878 -503.1621 0.0000 0.0000 22014.3323 -27077.1266 311.1437 -49091.4590 -26904.0559 310.7284 62.1347 90.6696 309865.9609 -18.9975 -19.2784 PRESSURE: 48036500 217.175 -68.0507 49.1093 -68.0507 119.705 173.534 49.1093 173.534 392.998 GPRESSURE: 48036500 277.631 -176.82 136.572 7.55021 105.596 192.972 -9.45109 254.042 371.766 PRESSAVG: 48036500 59.4392 27.2804 -12.4433 27.2804 -46.7839 -11.7484 -12.4433 -11.7484 -4.86616 GPRESSAVG: 48036500 58.8926 28.9143 -9.65547 25.8998 -46.7522 -11.9365 -11.6855 -11.8707 -5.41158 TIMING: 48036500 CPU: 47177.7, 0.00842805/step Wall: 47177.7, 0.00842805/step, 4.5968 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48036500 1866.1939 10451.4205 6865.4783 81.8713 -67695.3154 -647.6694 0.0000 0.0000 21979.8651 -27098.1557 310.6566 -49078.0208 -26934.1566 311.9155 243.2924 251.6644 309981.7530 2.5964 2.2429 LDB: ============= START OF LOAD BALANCING ============== 47181.3 LDB: ============== END OF LOAD BALANCING =============== 47181.3 LDB: =============== DONE WITH MIGRATION ================ 47181.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47181.7 LDB: Largest compute 468 load 0.040230 is 13.4% of average load 0.300260 LDB: Average compute 0.010253 is 3.4% of average load 0.300260 LDB: TIME 47181.7 LOAD: AVG 0.30026 MAX 0.32747 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47181.7 LOAD: AVG 0.30026 MAX 0.32747 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47181.7 LOAD: AVG 0.30026 MAX 0.316306 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47181.7 LDB: =============== DONE WITH MIGRATION ================ 47181.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48037000 343.88 -375.508 56.2487 -375.508 -42.6181 163.494 56.2487 163.494 48.2306 GPRESSURE: 48037000 272.343 -401.629 112.329 -219.495 80.8098 128.899 -83.1512 104.072 -10.2471 PRESSAVG: 48037000 -4.67584 -60.9663 -16.6086 -60.9663 -3.16246 23.007 -16.6086 23.007 6.81336 GPRESSAVG: 48037000 -4.10959 -60.5342 -18.1614 -60.4809 -2.38092 22.101 -18.2521 20.1968 6.96595 TIMING: 48037000 CPU: 47181.9, 0.00851394/step Wall: 47181.9, 0.00851394/step, 4.64246 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48037000 1869.4562 10410.7060 6897.9814 73.3424 -67620.3814 -682.7371 0.0000 0.0000 22068.0164 -26983.6162 311.9025 -49051.6326 -26817.9471 311.1906 116.4976 114.3021 310258.3795 -0.3416 0.1585 PRESSURE: 48037500 -22.6691 3.57885 -348.07 3.57885 -190.413 -161.311 -348.07 -161.311 -415.662 GPRESSURE: 48037500 -52.6776 142.895 -264.94 42.2485 -73.8582 -177.673 -302.97 -396.589 -392.935 PRESSAVG: 48037500 -25.2645 2.56467 -21.1387 2.56467 -28.4153 52.3574 -21.1387 52.3574 9.45203 GPRESSAVG: 48037500 -26.8497 3.61656 -21.1607 2.73983 -26.125 52.6778 -20.6142 52.3701 7.59769 TIMING: 48037500 CPU: 47186.2, 0.0085197/step Wall: 47186.2, 0.0085197/step, 4.64442 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48037500 1897.9408 10290.2828 6869.4112 77.7908 -67367.5418 -790.7514 0.0000 0.0000 21860.5153 -27162.3523 308.9697 -49022.8676 -26997.1351 311.0400 -209.5813 -173.1569 312172.3336 -14.7426 -15.1257 PRESSURE: 48038000 329.424 -36.4211 78.7464 -36.4211 -32.2494 40.2912 78.7464 40.2912 -42.7619 GPRESSURE: 48038000 279.856 112.583 148.386 -116.704 76.387 -36.9936 -175.498 62.1384 -65.3726 PRESSAVG: 48038000 74.4595 -33.8372 -76.1572 -33.8372 -64.5474 -18.4904 -76.1572 -18.4904 -7.28272 GPRESSAVG: 48038000 74.8377 -33.8174 -74.51 -35.454 -64.4734 -18.0806 -77.7629 -17.4427 -5.31263 TIMING: 48038000 CPU: 47190.4, 0.00840699/step Wall: 47190.4, 0.00840699/step, 4.58181 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48038000 1857.1606 10297.8459 6864.7728 87.3298 -67685.8385 -670.5126 0.0000 0.0000 22070.8653 -27178.3766 311.9427 -49249.2420 -27009.8227 310.6181 84.8042 96.9568 310987.0237 0.8764 1.6839 LDB: ============= START OF LOAD BALANCING ============== 47194.9 LDB: ============== END OF LOAD BALANCING =============== 47194.9 LDB: =============== DONE WITH MIGRATION ================ 47194.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47195.2 LDB: Largest compute 130 load 0.044104 is 14.7% of average load 0.299449 LDB: Average compute 0.010233 is 3.4% of average load 0.299449 LDB: TIME 47195.2 LOAD: AVG 0.299449 MAX 0.323381 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47195.2 LOAD: AVG 0.299449 MAX 0.323381 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47195.2 LOAD: AVG 0.299449 MAX 0.315639 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47195.2 LDB: =============== DONE WITH MIGRATION ================ 47195.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48038500 379.907 225.361 4.97708 225.361 50.7974 -424.846 4.97708 -424.846 -52.7791 GPRESSURE: 48038500 457.566 252.766 -123.61 187.266 14.6742 -278.781 -27.0233 -264.294 -58.7688 PRESSAVG: 48038500 52.551 -94.2748 -20.5197 -94.2748 -35.9328 -1.27745 -20.5197 -1.27745 9.02775 GPRESSAVG: 48038500 52.7343 -96.1054 -20.6677 -93.7748 -36.1043 0.215568 -21.3923 -2.79279 9.26078 TIMING: 48038500 CPU: 47194.6, 0.00844983/step Wall: 47194.6, 0.00844983/step, 4.60399 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48038500 1870.7224 10453.0683 6843.7420 91.2777 -67801.9744 -490.4909 0.0000 0.0000 22090.8005 -26942.8544 312.2245 -49033.6549 -26786.5327 310.6591 125.9752 137.8237 311590.9943 8.5486 8.6303 PRESSURE: 48039000 671.567 -278.572 69.0045 -278.572 -446.613 545.339 69.0045 545.339 44.6551 GPRESSURE: 48039000 669.349 -173.932 -27.2772 123.681 -367.276 473.694 121.213 400.791 -22.7311 PRESSAVG: 48039000 0.769497 36.819 -30.0837 36.819 2.02791 36.6481 -30.0837 36.6481 -0.470131 GPRESSAVG: 48039000 0.127929 37.5364 -30.2434 36.5492 1.58218 36.4881 -32.4698 37.775 -0.770997 TIMING: 48039000 CPU: 47198.8, 0.00845019/step Wall: 47198.8, 0.00845019/step, 4.603 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48039000 1884.7536 10413.7718 6951.1189 76.9284 -67784.3948 -471.5026 0.0000 0.0000 21961.6203 -26967.7043 310.3987 -48929.3246 -26790.5769 310.4603 89.8697 93.1139 311459.0242 0.7758 0.3130 PRESSURE: 48039500 224.431 -37.7591 -87.4528 -37.7591 302.141 -60.1071 -87.4528 -60.1071 -531.629 GPRESSURE: 48039500 227.538 56.1632 -53.1374 28.9505 306.378 -205.889 -28.6845 -82.9413 -418.478 PRESSAVG: 48039500 -11.4237 -15.619 5.73217 -15.619 38.2307 -27.1526 5.73217 -27.1526 17.5788 GPRESSAVG: 48039500 -10.5189 -12.8652 2.77212 -17.47 38.4505 -26.0071 6.38818 -27.6258 18.5673 TIMING: 48039500 CPU: 47203.1, 0.00846308/step Wall: 47203.1, 0.00846308/step, 4.60885 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48039500 1919.6408 10306.4487 6931.1181 75.5116 -67790.5711 -589.0155 0.0000 0.0000 22000.2343 -27146.6331 310.9444 -49146.8674 -26973.6430 312.0622 -1.6854 38.4792 310420.5371 14.7952 15.4996 LDB: ============= START OF LOAD BALANCING ============== 47208.4 LDB: ============== END OF LOAD BALANCING =============== 47208.4 LDB: =============== DONE WITH MIGRATION ================ 47208.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47208.8 LDB: Largest compute 2970 load 0.041001 is 13.7% of average load 0.298725 LDB: Average compute 0.010208 is 3.4% of average load 0.298725 LDB: TIME 47208.8 LOAD: AVG 0.298725 MAX 0.322939 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47208.8 LOAD: AVG 0.298725 MAX 0.322939 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47208.8 LOAD: AVG 0.298725 MAX 0.315137 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47208.8 LDB: =============== DONE WITH MIGRATION ================ 47208.8 Info: useSync: 1 useProxySync: 0 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 129.644 -350.129 -147.102 -350.129 -309.574 -178.125 -147.102 -178.125 584.872 GPRESSURE: 48040000 54.4523 -366.714 -229.101 -261.975 -22.3825 -173.94 -82.4006 -91.0521 495.49 PRESSAVG: 48040000 12.3732 -1.7882 -13.8718 -1.7882 -38.6556 52.3624 -13.8718 52.3624 10.9149 GPRESSAVG: 48040000 13.4194 -1.42342 -14.5702 -2.10483 -39.8093 53.4994 -10.7199 52.9717 10.688 TIMING: 48040000 CPU: 47207.3, 0.00853102/step Wall: 47207.3, 0.00853101/step, 4.64466 hours remaining, 3875.628906 MB of memory 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 1861.0763 10503.5679 6876.0417 87.5705 -67742.0938 -491.0578 0.0000 0.0000 21975.2330 -26929.6622 310.5911 -48904.8952 -26772.4944 311.2377 134.9807 175.8534 311660.4952 -5.1225 -5.2340 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48040000 PRESSURE: 48040500 -370.112 -392.951 -3.97746 -392.951 -21.2771 242.486 -3.97746 242.486 643.358 GPRESSURE: 48040500 -242.215 -208.851 110.588 -427.448 -21.8331 385.218 64.7871 211.702 533.044 PRESSAVG: 48040500 29.6921 53.6173 10.5281 53.6173 -68.7124 -35.8216 10.5281 -35.8216 7.08337 GPRESSAVG: 48040500 28.0097 53.3657 10.9051 55.6315 -68.6814 -37.4764 7.93031 -34.4566 6.75704 TIMING: 48040500 CPU: 47211.6, 0.00848918/step Wall: 47211.6, 0.00848918/step, 4.62071 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48040500 1851.4857 10306.6341 6852.3451 95.4851 -67696.0383 -632.2300 0.0000 0.0000 21825.2620 -27397.0563 308.4714 -49222.3182 -27231.0596 310.7870 83.9895 89.6654 311239.0048 -10.6456 -11.3049 PRESSURE: 48041000 -6.13035 -41.3082 -480.554 -41.3082 -34.3938 -245.043 -480.554 -245.043 -110.128 GPRESSURE: 48041000 51.9767 -153.992 -311.726 -128.781 -31.5634 -316.613 -448.601 -57.3518 -96.2912 PRESSAVG: 48041000 -45.6261 -3.1516 5.23152 -3.1516 -18.0267 -32.3755 5.23152 -32.3755 -10.0647 GPRESSAVG: 48041000 -45.8953 -4.30441 4.53438 -3.17125 -16.766 -32.9526 3.41687 -32.1613 -11.8485 TIMING: 48041000 CPU: 47215.8, 0.00846003/step Wall: 47215.8, 0.00846003/step, 4.60367 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48041000 1892.1378 10215.9386 6858.6880 90.7716 -67935.4817 -540.3811 0.0000 0.0000 22083.7217 -27334.6052 312.1244 -49418.3268 -27153.1787 309.9066 -50.2175 -25.2926 311256.9688 -24.5725 -24.8366 PRESSURE: 48041500 66.5628 -482.366 333.554 -482.366 84.3101 -448.721 333.554 -448.721 383.718 GPRESSURE: 48041500 280.477 -354.341 441.838 -4.08108 2.18324 -479.09 285.986 -288.256 298.796 PRESSAVG: 48041500 8.14148 -1.84952 -2.10598 -1.84952 25.1602 -4.72619 -2.10598 -4.72619 -21.1657 GPRESSAVG: 48041500 9.08949 0.809044 -2.11619 -1.53324 25.8576 -3.72782 -2.15019 -4.76703 -21.3165 TIMING: 48041500 CPU: 47220, 0.00843722/step Wall: 47220, 0.00843722/step, 4.59008 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48041500 1862.4785 10437.1631 6897.1416 82.2040 -68033.1686 -590.8042 0.0000 0.0000 22182.8332 -27162.1525 313.5252 -49344.9857 -26984.8035 310.1348 178.1969 193.8186 310086.1516 4.0454 4.5435 LDB: ============= START OF LOAD BALANCING ============== 47222 LDB: ============== END OF LOAD BALANCING =============== 47222 LDB: =============== DONE WITH MIGRATION ================ 47222 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47222.3 LDB: Largest compute 145 load 0.043438 is 14.5% of average load 0.299694 LDB: Average compute 0.010235 is 3.4% of average load 0.299694 LDB: TIME 47222.3 LOAD: AVG 0.299694 MAX 0.325254 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47222.3 LOAD: AVG 0.299694 MAX 0.325254 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47222.3 LOAD: AVG 0.299694 MAX 0.316033 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47222.3 LDB: =============== DONE WITH MIGRATION ================ 47222.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48042000 306.96 131.657 42.3446 131.657 360.933 -302.653 42.3446 -302.653 170.179 GPRESSURE: 48042000 342.91 143.183 100.387 297.216 398.164 -382.877 204.512 -239.996 125.186 PRESSAVG: 48042000 15.8448 -8.29037 -45.2153 -8.29037 -19.1045 -31.9472 -45.2153 -31.9472 11.7828 GPRESSAVG: 48042000 17.4227 -8.57485 -44.0594 -9.3163 -18.5923 -30.5666 -45.7802 -31.159 11.2292 TIMING: 48042000 CPU: 47224.3, 0.00849317/step Wall: 47224.3, 0.00849317/step, 4.61934 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48042000 1889.6238 10352.3028 6828.4233 73.6233 -67829.0602 -636.3916 0.0000 0.0000 22291.4596 -27030.0189 315.0605 -49321.4786 -26855.4404 311.0062 279.3575 288.7534 310387.1823 2.8410 3.3532 PRESSURE: 48042500 -116.824 -67.7231 -45.3286 -67.7231 153.812 375.239 -45.3286 375.239 713.806 GPRESSURE: 48042500 -49.8295 -25.9471 4.42484 -110.773 151.09 366.703 10.2791 357.477 749.134 PRESSAVG: 48042500 -14.9731 18.7483 -0.23823 18.7483 8.22322 33.0769 -0.23823 33.0769 -16.5149 GPRESSAVG: 48042500 -15.5047 17.9786 -1.46354 18.1664 6.92874 32.8571 0.984251 29.8403 -15.8291 TIMING: 48042500 CPU: 47228.5, 0.00844302/step Wall: 47228.5, 0.00844302/step, 4.59089 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48042500 1867.0077 10396.9126 6841.7712 93.1153 -67620.8804 -813.3544 0.0000 0.0000 21984.1309 -27251.2971 310.7168 -49235.4280 -27080.8598 310.8148 250.2646 283.4646 311072.0864 -7.7549 -8.1350 PRESSURE: 48043000 -1.56419 -116.301 95.5784 -116.301 147.258 391.609 95.5784 391.609 269.306 GPRESSURE: 48043000 183.966 -36.1954 85.8169 -171.326 -17.9945 189.312 94.7825 218.464 361.662 PRESSAVG: 48043000 -44.9402 -18.3665 -26.1741 -18.3665 18.2789 61.2897 -26.1741 61.2897 -33.637 GPRESSAVG: 48043000 -47.5332 -19.3684 -26.8413 -18.983 20.2368 59.991 -24.4789 64.0784 -35.9226 TIMING: 48043000 CPU: 47232.7, 0.00847221/step Wall: 47232.7, 0.00847221/step, 4.60559 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48043000 1855.9717 10428.5684 6848.4109 77.2423 -67704.5018 -523.7333 0.0000 0.0000 21931.1343 -27086.9075 309.9678 -49018.0418 -26905.4861 311.2369 138.3334 175.8778 311366.6329 -20.0994 -21.0730 LDB: ============= START OF LOAD BALANCING ============== 47235.5 LDB: ============== END OF LOAD BALANCING =============== 47235.5 LDB: =============== DONE WITH MIGRATION ================ 47235.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47235.9 LDB: Largest compute 140 load 0.042938 is 14.3% of average load 0.300689 LDB: Average compute 0.010268 is 3.4% of average load 0.300689 LDB: TIME 47235.9 LOAD: AVG 0.300689 MAX 0.329673 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47235.9 LOAD: AVG 0.300689 MAX 0.329673 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47235.9 LOAD: AVG 0.300689 MAX 0.317098 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47235.9 LDB: =============== DONE WITH MIGRATION ================ 47235.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48043500 150.597 -56.0913 -92.4489 -56.0913 464.315 -118.678 -92.4489 -118.678 -164.943 GPRESSURE: 48043500 300.857 15.341 -60.2451 -30.3217 355.671 -104.937 -182.985 -219.958 -141.192 PRESSAVG: 48043500 -21.7342 7.48127 -19.2569 7.48127 69.1535 -2.82144 -19.2569 -2.82144 -27.8357 GPRESSAVG: 48043500 -20.6234 7.46907 -20.3134 5.92154 67.5005 -2.58427 -17.552 -3.7549 -26.2518 TIMING: 48043500 CPU: 47237, 0.0084786/step Wall: 47237, 0.00847859/step, 4.60788 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48043500 1910.1463 10317.4564 6894.4097 83.6684 -67977.9290 -433.9058 0.0000 0.0000 22053.1462 -27153.0078 311.6923 -49206.1540 -26970.6827 310.6633 149.9899 171.7785 310094.5752 6.5279 6.8751 PRESSURE: 48044000 -111.472 30.1752 199.052 30.1752 -336.343 53.5175 199.052 53.5175 404.847 GPRESSURE: 48044000 -173.16 -21.7857 275.781 83.072 -291.115 -38.8765 227.976 6.42351 459.495 PRESSAVG: 48044000 -38.4618 -46.6866 16.6023 -46.6866 8.65391 50.6795 16.6023 50.6795 1.78946 GPRESSAVG: 48044000 -40.2974 -44.6541 17.885 -47.584 7.20941 52.3353 16.8454 48.4855 1.86506 TIMING: 48044000 CPU: 47241.2, 0.00840973/step Wall: 47241.2, 0.00840973/step, 4.56929 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48044000 1831.3645 10513.4902 6872.5513 87.7853 -67979.6021 -470.7376 0.0000 0.0000 21970.8248 -27174.3236 310.5288 -49145.1484 -27001.2449 310.7525 -14.3228 -1.5932 310943.4380 -9.3395 -10.4076 PRESSURE: 48044500 517.647 -136.169 308.529 -136.169 -47.1588 -531.56 308.529 -531.56 718.622 GPRESSURE: 48044500 310.988 -99.7502 267.927 -105.084 116.55 -557.513 328.324 -520.979 766.947 PRESSAVG: 48044500 8.34953 -42.5098 58.1286 -42.5098 -15.6699 -53.4957 58.1286 -53.4957 5.0249 GPRESSAVG: 48044500 8.50786 -42.3198 57.8 -42.0294 -16.1544 -53.7195 57.1718 -53.4971 5.93252 TIMING: 48044500 CPU: 47245.4, 0.008482/step Wall: 47245.4, 0.008482/step, 4.60738 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48044500 1901.3100 10304.2689 6900.8347 84.6466 -67942.9824 -636.3520 0.0000 0.0000 22027.9646 -27360.3096 311.3364 -49388.2742 -27189.5402 310.3467 396.3698 398.1618 308929.0541 -0.7652 -0.5714 LDB: ============= START OF LOAD BALANCING ============== 47249.1 LDB: ============== END OF LOAD BALANCING =============== 47249.1 LDB: =============== DONE WITH MIGRATION ================ 47249.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47249.4 LDB: Largest compute 2970 load 0.044190 is 14.7% of average load 0.300043 LDB: Average compute 0.010256 is 3.4% of average load 0.300043 LDB: TIME 47249.4 LOAD: AVG 0.300043 MAX 0.331828 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47249.4 LOAD: AVG 0.300043 MAX 0.331828 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47249.4 LOAD: AVG 0.300043 MAX 0.316525 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47249.4 LDB: =============== DONE WITH MIGRATION ================ 47249.4 Info: useSync: 1 useProxySync: 0 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 552.926 -222.574 -158.872 -222.574 256.869 343.31 -158.872 343.31 -210.204 GPRESSURE: 48045000 692.339 -115.704 -105.807 -138.579 299.961 120.533 -104.029 264.519 -318.22 PRESSAVG: 48045000 -31.593 -39.5528 47.962 -39.5528 -17.0157 37.3987 47.962 37.3987 8.34496 GPRESSAVG: 48045000 -31.7545 -39.4247 47.458 -39.2678 -18.2428 38.2814 49.0648 36.6895 6.42436 TIMING: 48045000 CPU: 47249.7, 0.00852791/step Wall: 47249.7, 0.00852791/step, 4.63113 hours remaining, 3875.628906 MB of memory 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 1836.8527 10299.1391 6865.0489 77.8951 -68129.7523 -362.0388 0.0000 0.0000 21892.6178 -27520.2375 309.4234 -49412.8553 -27347.4076 310.2197 199.8640 224.6930 309510.6578 -13.4212 -14.5243 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48045000 PRESSURE: 48045500 -649.59 -264.264 290.031 -264.264 -698.073 -79.1455 290.031 -79.1455 -156.037 GPRESSURE: 48045500 -694.71 -108.578 237.918 -405.617 -674.315 -390.148 323.837 -53.7768 -95.2351 PRESSAVG: 48045500 -49.6906 -82.0648 28.7159 -82.0648 44.2797 73.9839 28.7159 73.9839 -21.0669 GPRESSAVG: 48045500 -50.0427 -85.4821 26.4374 -81.5392 45.4134 73.8297 26.0249 74.226 -21.0816 TIMING: 48045500 CPU: 47253.9, 0.00840132/step Wall: 47253.9, 0.00840132/step, 4.56121 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48045500 1888.5045 10476.1712 7013.6342 81.7378 -67722.8781 -909.8493 0.0000 0.0000 21693.8129 -27478.8668 306.6136 -49172.6796 -27307.9119 308.5279 -501.2334 -488.0866 310177.6941 -8.8259 -8.5703 PRESSURE: 48046000 -366.254 -35.708 -501.047 -35.708 -213.976 231.989 -501.047 231.989 530.842 GPRESSURE: 48046000 -324.269 -88.4013 -490.512 -275.918 -127.253 161.812 -403.949 418.066 465.288 PRESSAVG: 48046000 -16.3883 6.67955 46.7104 6.67955 35.0093 60.7711 46.7104 60.7711 -11.2883 GPRESSAVG: 48046000 -16.7753 6.96452 46.7913 7.16166 35.4197 61.9793 48.1039 60.5424 -10.5997 TIMING: 48046000 CPU: 47258.1, 0.0084041/step Wall: 47258.1, 0.0084041/step, 4.56156 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48046000 1877.1411 10431.2604 6929.6888 78.1137 -68025.8175 -589.3826 0.0000 0.0000 21911.7841 -27387.2120 309.6943 -49298.9961 -27219.6474 308.0797 -16.4627 4.5888 309656.3891 2.4443 2.6816 LDB: ============= START OF LOAD BALANCING ============== 47262.6 LDB: ============== END OF LOAD BALANCING =============== 47262.6 LDB: =============== DONE WITH MIGRATION ================ 47262.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47262.9 LDB: Largest compute 2970 load 0.042899 is 14.3% of average load 0.300375 LDB: Average compute 0.010254 is 3.4% of average load 0.300375 LDB: TIME 47262.9 LOAD: AVG 0.300375 MAX 0.323379 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47262.9 LOAD: AVG 0.300375 MAX 0.323379 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47262.9 LOAD: AVG 0.300375 MAX 0.316824 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47262.9 LDB: =============== DONE WITH MIGRATION ================ 47262.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48046500 208.207 -266.565 322.138 -266.565 -288.633 -375.532 322.138 -375.532 -416.472 GPRESSURE: 48046500 172.939 -463.989 248.958 -106.775 -250.567 -547.74 306.863 -150.144 -354.03 PRESSAVG: 48046500 -5.86401 -4.11696 -19.4588 -4.11696 -44.682 16.3752 -19.4588 16.3752 -6.59517 GPRESSAVG: 48046500 -5.73273 -1.826 -19.8292 -3.69655 -46.3844 15.9552 -21.0918 18.6743 -4.48934 TIMING: 48046500 CPU: 47262.3, 0.00841721/step Wall: 47262.3, 0.00841721/step, 4.56751 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48046500 1896.2596 10319.9426 6871.0934 83.3364 -67888.8874 -676.9205 0.0000 0.0000 21701.1753 -27694.0006 306.7176 -49395.1759 -27522.7829 309.3175 -165.6323 -143.8860 311090.4150 -19.0470 -18.8688 PRESSURE: 48047000 -281.268 44.4552 -166.601 44.4552 101.968 -273.144 -166.601 -273.144 571.068 GPRESSURE: 48047000 -287.013 20.2196 -202.278 -162.104 207.692 -390.397 -142 -194.072 492.82 PRESSAVG: 48047000 68.6166 29.5937 -31.0819 29.5937 -27.2926 37.1184 -31.0819 37.1184 0.372365 GPRESSAVG: 48047000 68.4813 28.5915 -32.4466 27.7226 -26.0489 36.8762 -28.4788 36.5427 -1.75485 TIMING: 48047000 CPU: 47266.5, 0.00842323/step Wall: 47266.5, 0.00842323/step, 4.5696 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48047000 1825.1669 10369.7430 6898.9662 81.2177 -68150.8483 -394.2216 0.0000 0.0000 21969.8273 -27400.1487 310.5147 -49369.9761 -27222.7632 308.9010 130.5894 137.8331 310235.2118 13.8988 13.5592 PRESSURE: 48047500 -608.924 -41.7975 136.844 -41.7975 -209.597 102.352 136.844 102.352 18.7057 GPRESSURE: 48047500 -539.851 72.969 237.476 -38.0578 -187.647 96.5045 124.052 -135.956 74.2283 PRESSAVG: 48047500 23.1163 -30.0792 -34.404 -30.0792 -23.2203 72.1698 -34.404 72.1698 -26.977 GPRESSAVG: 48047500 24.5945 -31.3004 -35.9737 -29.1322 -21.2739 74.056 -33.0681 71.8346 -26.527 TIMING: 48047500 CPU: 47270.7, 0.00845904/step Wall: 47270.7, 0.00845904/step, 4.58785 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48047500 1826.5300 10407.5115 6834.4217 78.8545 -68239.5426 -435.2659 0.0000 0.0000 22002.4699 -27525.0208 310.9760 -49527.4907 -27356.0204 308.7282 -266.6052 -217.7565 310730.4124 -9.0270 -7.7355 LDB: ============= START OF LOAD BALANCING ============== 47276.1 LDB: ============== END OF LOAD BALANCING =============== 47276.1 LDB: =============== DONE WITH MIGRATION ================ 47276.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47276.4 LDB: Largest compute 2970 load 0.043744 is 14.5% of average load 0.301503 LDB: Average compute 0.010272 is 3.4% of average load 0.301503 LDB: TIME 47276.4 LOAD: AVG 0.301503 MAX 0.331516 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47276.4 LOAD: AVG 0.301503 MAX 0.331516 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47276.4 LOAD: AVG 0.301503 MAX 0.317992 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47276.4 LDB: =============== DONE WITH MIGRATION ================ 47276.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48048000 -533.243 -127.831 -70.0507 -127.831 -334.342 -283.427 -70.0507 -283.427 -431.839 GPRESSURE: 48048000 -743.047 -133.55 12.8089 4.05928 -115.221 -193.742 16.4051 -51.5246 -392.671 PRESSAVG: 48048000 -21.5375 -28.8896 -55.6242 -28.8896 -14.9433 7.944 -55.6242 7.944 19.0994 GPRESSAVG: 48048000 -21.6541 -27.8397 -54.4731 -26.9731 -16.1119 9.03156 -57.0495 10.4302 20.0469 TIMING: 48048000 CPU: 47275, 0.00846291/step Wall: 47275, 0.00846291/step, 4.58878 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48048000 1855.6504 10294.9101 6895.0834 71.0028 -67456.2739 -948.7274 0.0000 0.0000 21947.3799 -27340.9747 310.1974 -49288.3546 -27161.5749 309.5400 -433.1413 -416.9797 311345.0151 -5.7938 -5.9063 PRESSURE: 48048500 129.572 269.116 74.4969 269.116 -365.381 -402.038 74.4969 -402.038 203.893 GPRESSURE: 48048500 179.036 315.673 -78.8937 247.537 -410.882 -305.598 137.76 -429.391 205.012 PRESSAVG: 48048500 34.1975 -15.2282 -41.8501 -15.2282 -12.0062 81.8081 -41.8501 81.8081 4.92353 GPRESSAVG: 48048500 33.925 -16.6427 -41.1799 -14.1674 -12.1397 81.5853 -39.3297 80.711 5.85602 TIMING: 48048500 CPU: 47279.2, 0.00841226/step Wall: 47279.2, 0.00841226/step, 4.56015 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48048500 1880.8734 10288.2951 6887.3028 88.0261 -67757.8485 -585.1241 0.0000 0.0000 21881.7621 -27316.7130 309.2700 -49198.4751 -27150.4189 310.2346 -10.6387 -8.9446 311037.1237 9.0383 9.2138 PRESSURE: 48049000 325.192 89.3143 -139.059 89.3143 -120.435 -13.9477 -139.059 -13.9477 415.54 GPRESSURE: 48049000 249.21 87.9864 -88.7301 196.614 -69.4765 74.9143 19.5458 -51.3645 510.149 PRESSAVG: 48049000 65.7778 14.0747 -7.00233 14.0747 -36.9335 63.7772 -7.00233 63.7772 -25.4212 GPRESSAVG: 48049000 67.1096 14.9965 -6.51872 14.3772 -39.1832 62.9908 -6.11028 63.8333 -25.6985 TIMING: 48049000 CPU: 47283.4, 0.00847874/step Wall: 47283.4, 0.00847874/step, 4.595 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48049000 1846.0604 10286.5172 6941.8915 102.9165 -67793.9071 -635.1272 0.0000 0.0000 21981.1520 -27270.4968 310.6747 -49251.6488 -27089.3147 309.7169 206.7658 229.9607 311511.7892 1.1410 0.7426 PRESSURE: 48049500 494.794 29.1799 -29.5846 29.1799 142.151 -52.8128 -29.5846 -52.8128 316.371 GPRESSURE: 48049500 518.901 4.84297 -144.495 274.149 189.396 75.4935 84.3729 188.514 327.383 PRESSAVG: 48049500 24.2079 33.6826 -8.79436 33.6826 -47.2287 -9.01101 -8.79436 -9.01101 -6.00296 GPRESSAVG: 48049500 23.9257 35.8392 -9.22999 32.6263 -45.5876 -9.10492 -9.83151 -6.42538 -4.14307 TIMING: 48049500 CPU: 47287.6, 0.00841711/step Wall: 47287.6, 0.00841711/step, 4.56044 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48049500 1830.6853 10405.7702 6840.9456 86.4877 -67920.6128 -415.5806 0.0000 0.0000 21976.6889 -27195.6157 310.6117 -49172.3046 -27020.8833 310.4706 317.7717 345.2267 310566.8121 -9.6746 -8.6017 LDB: ============= START OF LOAD BALANCING ============== 47289.6 LDB: ============== END OF LOAD BALANCING =============== 47289.6 LDB: =============== DONE WITH MIGRATION ================ 47289.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47289.9 LDB: Largest compute 145 load 0.042105 is 14.0% of average load 0.299902 LDB: Average compute 0.010213 is 3.4% of average load 0.299902 LDB: TIME 47289.9 LOAD: AVG 0.299902 MAX 0.328693 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47289.9 LOAD: AVG 0.299902 MAX 0.328693 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47289.9 LOAD: AVG 0.299902 MAX 0.316053 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47289.9 LDB: =============== DONE WITH MIGRATION ================ 47289.9 Info: useSync: 1 useProxySync: 0 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 47.2568 97.6488 27.6894 97.6488 351.427 148.759 27.6894 148.759 458.849 GPRESSURE: 48050000 -35.9882 242.114 63.8899 210.517 499.742 105.476 -103.695 229.015 466.274 PRESSAVG: 48050000 -0.473828 47.5089 -23.0182 47.5089 -15.4289 -7.42646 -23.0182 -7.42646 -21.4278 GPRESSAVG: 48050000 0.203254 48.7284 -21.5007 49.0093 -15.7894 -9.38737 -23.8794 -5.22874 -20.9194 TIMING: 48050000 CPU: 47291.8, 0.00847563/step Wall: 47291.8, 0.00847563/step, 4.59097 hours remaining, 3875.628906 MB of memory 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 1871.1644 10431.8212 6849.1380 78.6816 -67897.5129 -631.2130 0.0000 0.0000 22030.9325 -27266.9882 311.3783 -49297.9207 -27096.5909 310.2893 285.8441 310.0093 310765.9427 -12.4435 -12.1685 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48050000 PRESSURE: 48050500 60.4452 139.482 -8.1576 139.482 20.4817 162.972 -8.1576 162.972 373.717 GPRESSURE: 48050500 110.453 115.391 -84.6222 -87.2725 73.9072 162.016 -43.2592 388.568 270.752 PRESSAVG: 48050500 8.62379 -16.2356 3.77698 -16.2356 34.11 11.8564 3.77698 11.8564 34.1648 GPRESSAVG: 48050500 8.96083 -16.8717 4.00885 -17.4636 34.3969 11.1256 3.71274 13.8387 34.4645 TIMING: 48050500 CPU: 47296, 0.00840543/step Wall: 47296, 0.00840543/step, 4.55177 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48050500 1838.5451 10299.5759 6817.6992 84.6836 -67894.5744 -495.1650 0.0000 0.0000 21851.2489 -27497.9867 308.8387 -49349.2356 -27319.0946 309.6781 151.5480 151.7041 310819.4864 25.6329 25.9407 PRESSURE: 48051000 138.086 -57.4255 72.7013 -57.4255 -270.591 215.232 72.7013 215.232 -213.201 GPRESSURE: 48051000 1.39927 181.236 -180.853 -71.4028 -121.311 134.859 167.024 169.983 -121.988 PRESSAVG: 48051000 -27.7677 7.27485 26.8363 7.27485 11.6609 57.8328 26.8363 57.8328 -1.8047 GPRESSAVG: 48051000 -27.8699 6.69421 27.9285 9.82539 13.2806 58.6736 26.1817 56.7835 -3.67983 TIMING: 48051000 CPU: 47300.3, 0.00843531/step Wall: 47300.3, 0.00843531/step, 4.56678 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48051000 1890.1220 10325.3606 6838.2907 86.9139 -67746.2960 -559.6758 0.0000 0.0000 21927.5076 -27237.7768 309.9165 -49165.2844 -27061.8631 309.1250 -115.2354 -80.6333 312334.8173 -5.9705 -6.0897 LDB: ============= START OF LOAD BALANCING ============== 47303.1 LDB: ============== END OF LOAD BALANCING =============== 47303.1 LDB: =============== DONE WITH MIGRATION ================ 47303.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47303.4 LDB: Largest compute 145 load 0.043498 is 14.5% of average load 0.299639 LDB: Average compute 0.010224 is 3.4% of average load 0.299639 LDB: TIME 47303.4 LOAD: AVG 0.299639 MAX 0.33122 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47303.4 LOAD: AVG 0.299639 MAX 0.33122 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47303.4 LOAD: AVG 0.299639 MAX 0.316077 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47303.4 LDB: =============== DONE WITH MIGRATION ================ 47303.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48051500 -40.6877 -30.9548 -101.493 -30.9548 281.382 -57.0384 -101.493 -57.0384 797.932 GPRESSURE: 48051500 -45.8748 -137.116 -330.74 -98.2289 165.86 26.7308 -76.805 -105.85 897.962 PRESSAVG: 48051500 -32.2284 -81.2828 -44.9403 -81.2828 -22.1794 -29.623 -44.9403 -29.623 26.4869 GPRESSAVG: 48051500 -32.2137 -79.9736 -44.7636 -84.0878 -21.2962 -28.0239 -42.79 -31.8517 26.4987 TIMING: 48051500 CPU: 47304.5, 0.00845059/step Wall: 47304.5, 0.00845059/step, 4.57388 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48051500 1852.5209 10288.4564 6878.9012 81.5813 -68002.1185 -364.9310 0.0000 0.0000 21943.2521 -27322.3375 310.1391 -49265.5896 -27147.8194 310.9599 346.2087 339.3158 310366.1850 -9.3070 -9.0037 PRESSURE: 48052000 51.5009 -132.938 -53.4846 -132.938 -109.331 -187.92 -53.4846 -187.92 -496.61 GPRESSURE: 48052000 -30.4264 -96.4762 -42.7601 -9.47988 -73.5942 -152.054 0.881321 60.7724 -443.31 PRESSAVG: 48052000 47.298 -33.9049 20.2342 -33.9049 -73.493 30.4479 20.2342 30.4479 0.600251 GPRESSAVG: 48052000 46.9226 -35.4484 20.9429 -32.8671 -72.6898 29.5018 19.3793 30.5986 0.767553 TIMING: 48052000 CPU: 47308.7, 0.00840999/step Wall: 47308.7, 0.00840999/step, 4.55074 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48052000 1946.8223 10366.9820 6833.7095 89.3327 -67734.2174 -510.8923 0.0000 0.0000 21890.7250 -27117.5384 309.3967 -49008.2633 -26946.0360 310.0130 -184.8133 -182.4435 312510.5140 -8.5316 -8.3332 PRESSURE: 48052500 35.268 190.77 283.99 190.77 -172.768 181.633 283.99 181.633 -3.31803 GPRESSURE: 48052500 68.9528 95.558 349.828 120.577 -162.43 283.538 145.033 159.553 -11.3385 PRESSAVG: 48052500 57.5461 -62.051 36.7128 -62.051 -116.501 -20.4233 36.7128 -20.4233 -2.2457 GPRESSAVG: 48052500 57.1858 -60.9331 38.7986 -63.9704 -114.67 -21.0339 37.8029 -21.9223 -3.44711 TIMING: 48052500 CPU: 47312.9, 0.00844214/step Wall: 47312.9, 0.00844214/step, 4.56696 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48052500 1890.5101 10305.3767 6850.8488 84.2146 -67842.1095 -476.1602 0.0000 0.0000 21940.9749 -27246.3447 310.1069 -49187.3196 -27070.5050 310.2647 -46.9392 -34.9386 311684.6669 -20.4001 -20.3104 LDB: ============= START OF LOAD BALANCING ============== 47316.6 LDB: ============== END OF LOAD BALANCING =============== 47316.6 LDB: =============== DONE WITH MIGRATION ================ 47316.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47316.9 LDB: Largest compute 2970 load 0.044337 is 14.8% of average load 0.299580 LDB: Average compute 0.010241 is 3.4% of average load 0.299580 LDB: TIME 47316.9 LOAD: AVG 0.29958 MAX 0.325293 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47316.9 LOAD: AVG 0.29958 MAX 0.325293 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47316.9 LOAD: AVG 0.29958 MAX 0.316017 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47316.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47316.9 PRESSURE: 48053000 385.152 245.061 -70.2639 245.061 75.842 41.3055 -70.2639 41.3055 240.266 GPRESSURE: 48053000 178.65 116.996 -165.199 21.0179 336.841 93.5653 67.8793 174.584 219.663 PRESSAVG: 48053000 67.5302 11.7337 90.7417 11.7337 -45.1097 -21.1289 90.7417 -21.1289 21.7059 GPRESSAVG: 48053000 67.9147 10.3916 90.1444 12.5833 -46.6678 -22.0588 90.9042 -21.6265 22.2078 TIMING: 48053000 CPU: 47317.1, 0.00845212/step Wall: 47317.1, 0.00845212/step, 4.57119 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48053000 1876.9899 10311.9309 6873.7225 78.2024 -67884.9284 -378.6931 0.0000 0.0000 22014.5956 -27108.1802 311.1474 -49122.7758 -26931.1195 310.8848 233.7535 245.0514 311401.4962 14.7088 14.4849 PRESSURE: 48053500 150.248 75.0507 -42.1171 75.0507 -868.828 20.505 -42.1171 20.505 -105.634 GPRESSURE: 48053500 74.9493 191.289 -69.3404 -44.8588 -737.179 -183.117 -37.2009 230.39 -163.708 PRESSAVG: 48053500 -1.99028 -12.3211 -17.7465 -12.3211 60.4394 42.136 -17.7465 42.136 20.2125 GPRESSAVG: 48053500 -0.847344 -9.25805 -15.0252 -14.3147 59.2026 41.5651 -17.9061 43.5779 19.4553 TIMING: 48053500 CPU: 47321.4, 0.00841932/step Wall: 47321.4, 0.00841932/step, 4.55228 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48053500 1876.3461 10387.3083 6863.9749 89.9150 -67773.2651 -715.5887 0.0000 0.0000 21958.7157 -27312.5937 310.3576 -49271.3094 -27128.6432 311.0913 -274.7380 -275.3124 310696.3627 26.2205 25.9369 PRESSURE: 48054000 -180.992 -98.0547 277.607 -98.0547 239.194 -110.722 277.607 -110.722 -1020.66 GPRESSURE: 48054000 -175.218 24.4026 74.4137 29.7284 298.614 22.9396 211.035 -231.483 -1083.97 PRESSAVG: 48054000 -3.32432 0.851685 5.03912 0.851685 38.5794 77.2151 5.03912 77.2151 -5.74246 GPRESSAVG: 48054000 -1.54467 0.379137 2.33653 2.45484 39.7741 77.6354 7.5979 75.9089 -5.50063 TIMING: 48054000 CPU: 47325.5, 0.00838935/step Wall: 47325.5, 0.00838935/step, 4.53491 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48054000 1838.5556 10498.8559 6885.2523 83.0430 -67904.6787 -606.2895 0.0000 0.0000 21942.2406 -27263.0208 310.1248 -49205.2614 -27086.7574 310.1288 -320.8185 -320.1902 311131.8845 9.8375 10.9096 LDB: ============= START OF LOAD BALANCING ============== 47330 LDB: ============== END OF LOAD BALANCING =============== 47330 LDB: =============== DONE WITH MIGRATION ================ 47330 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47330.4 LDB: Largest compute 2970 load 0.040586 is 13.6% of average load 0.299282 LDB: Average compute 0.010205 is 3.4% of average load 0.299282 LDB: TIME 47330.4 LOAD: AVG 0.299282 MAX 0.327978 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47330.4 LOAD: AVG 0.299282 MAX 0.327978 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47330.4 LOAD: AVG 0.299282 MAX 0.315168 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47330.4 LDB: =============== DONE WITH MIGRATION ================ 47330.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48054500 -490.905 -139.552 -295.902 -139.552 -559.034 -35.1395 -295.902 -35.1395 -642.689 GPRESSURE: 48054500 -337.701 -123.958 -239.048 -173.837 -673.233 -223.862 -319.296 113.771 -629.514 PRESSAVG: 48054500 33.0663 19.7343 -1.23235 19.7343 -1.35607 0.565271 -1.23235 0.565271 -9.38015 GPRESSAVG: 48054500 34.0063 20.9383 -1.53406 21.8462 -3.00363 0.356645 -0.877409 0.675689 -10.8018 TIMING: 48054500 CPU: 47329.8, 0.00843883/step Wall: 47329.8, 0.00843883/step, 4.56048 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48054500 1939.8032 10351.4139 6885.6565 74.6785 -67887.0456 -622.8594 0.0000 0.0000 22012.2971 -27246.0558 311.1149 -49258.3529 -27079.6878 310.3870 -564.2091 -546.8159 311799.4785 7.4434 6.7336 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 195.438 353.319 63.8109 353.319 -127.952 231.434 63.8109 231.434 202.543 GPRESSURE: 48055000 19.7088 394.086 135.533 472.001 -25.1633 222.666 51.106 308.08 277.453 PRESSAVG: 48055000 86.956 -36.2527 9.1316 -36.2527 -92.4227 4.44562 9.1316 4.44562 7.96103 GPRESSAVG: 48055000 85.2841 -35.3326 9.75715 -33.7329 -91.3224 3.83066 6.81718 5.17872 8.58148 TIMING: 48055000 CPU: 47334, 0.00842205/step Wall: 47334, 0.00842205/step, 4.55025 hours remaining, 3875.628906 MB of memory 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 1861.0922 10524.9658 6914.5507 82.8796 -68086.2952 -435.2951 0.0000 0.0000 21905.2243 -27232.8777 309.6016 -49138.1020 -27070.3536 310.0819 90.0095 90.6662 311279.0432 0.8314 0.8477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48055000 PRESSURE: 48055500 133.536 278.584 53.1033 278.584 237.243 320.504 53.1033 320.504 458.737 GPRESSURE: 48055500 134.96 198.006 100.148 155.477 240.33 281.756 -105.989 245.33 517.686 PRESSAVG: 48055500 -17.4167 -64.8341 -9.20033 -64.8341 -6.41196 -20.5416 -9.20033 -20.5416 -8.26918 GPRESSAVG: 48055500 -12.8289 -65.2582 -8.90673 -65.7742 -8.35654 -20.2525 -11.1402 -19.1319 -7.66778 TIMING: 48055500 CPU: 47338.2, 0.00841038/step Wall: 47338.2, 0.00841038/step, 4.54277 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48055500 1892.4609 10380.8658 6887.7121 87.4137 -67986.9712 -462.1272 0.0000 0.0000 21921.8748 -27278.7711 309.8369 -49200.6459 -27101.3350 310.5502 276.5054 297.6588 310249.7769 -10.6993 -9.6177 LDB: ============= START OF LOAD BALANCING ============== 47343.5 LDB: ============== END OF LOAD BALANCING =============== 47343.5 LDB: =============== DONE WITH MIGRATION ================ 47343.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47343.9 LDB: Largest compute 2970 load 0.046819 is 15.6% of average load 0.300278 LDB: Average compute 0.010241 is 3.4% of average load 0.300278 LDB: TIME 47343.9 LOAD: AVG 0.300278 MAX 0.322725 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47343.9 LOAD: AVG 0.300278 MAX 0.322725 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47343.9 LOAD: AVG 0.300278 MAX 0.316739 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47343.9 LDB: =============== DONE WITH MIGRATION ================ 47343.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48056000 168.775 244.071 -91.8378 244.071 27.4694 -68.5805 -91.8378 -68.5805 229.06 GPRESSURE: 48056000 148.724 167.396 -24.1266 451.517 -59.2869 -191.585 -41.2992 -254.542 424.273 PRESSAVG: 48056000 -32.2963 16.4457 -41.4118 16.4457 -7.55254 -15.0986 -41.4118 -15.0986 2.4226 GPRESSAVG: 48056000 -32.5627 16.2915 -42.7065 15.1529 -9.25906 -15.6149 -39.3282 -15.412 2.26902 TIMING: 48056000 CPU: 47342.4, 0.00846301/step Wall: 47342.4, 0.00846301/step, 4.57002 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48056000 1868.8666 10332.3480 6893.7893 101.8681 -67951.8706 -565.5124 0.0000 0.0000 22124.4259 -27196.0850 312.6997 -49320.5109 -27020.6499 310.7637 141.7682 171.2369 311444.7408 -12.4754 -13.1842 PRESSURE: 48056500 592.401 -298.391 -314.935 -298.391 -488.147 -50.6355 -314.935 -50.6355 737.362 GPRESSURE: 48056500 439.433 -152.826 -191.652 -269.471 -244.997 -93.6118 -202.013 172.432 690.822 PRESSAVG: 48056500 -32.6426 -5.94999 -31.9374 -5.94999 -3.21884 9.52677 -31.9374 9.52677 -1.07007 GPRESSAVG: 48056500 -30.9935 -3.76013 -33.0654 -8.41572 -1.8778 9.62962 -32.331 11.9426 -2.29131 TIMING: 48056500 CPU: 47346.6, 0.00838395/step Wall: 47346.6, 0.00838395/step, 4.52617 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48056500 1865.0076 10305.3272 6888.9839 88.5953 -67675.1510 -579.7844 0.0000 0.0000 21739.5481 -27367.4733 307.2600 -49107.0214 -27199.4212 309.6910 280.5388 295.0862 310798.4093 -12.3105 -11.7209 PRESSURE: 48057000 303.031 -225.782 27.9433 -225.782 260.116 15.4782 27.9433 15.4782 156.33 GPRESSURE: 48057000 358.392 -142.667 99.9098 -74.238 337.532 -29.9113 -0.21241 -120.519 149.941 PRESSAVG: 48057000 20.7895 -68.4667 -56.1121 -68.4667 -46.9845 -66.5365 -56.1121 -66.5365 -1.80761 GPRESSAVG: 48057000 24.2923 -70.6306 -57.6443 -69.3135 -47.6258 -64.1366 -54.9833 -68.7727 -1.22594 TIMING: 48057000 CPU: 47350.8, 0.00839772/step Wall: 47350.8, 0.00839772/step, 4.53244 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48057000 1779.5624 10327.6139 6858.4998 86.0412 -67976.0396 -365.0577 0.0000 0.0000 22053.6681 -27235.7119 311.6997 -49289.3801 -27062.0092 309.4360 239.8259 281.9550 311099.4004 -9.3342 -8.1865 PRESSURE: 48057500 283.513 -116.897 -18.4638 -116.897 -337.07 293.278 -18.4638 293.278 -103.91 GPRESSURE: 48057500 362.696 -316.169 -149.551 -249.836 -338.935 344.048 111.919 189.378 -73.5452 PRESSAVG: 48057500 20.1684 -17.0141 -37.254 -17.0141 -39.5538 -64.2721 -37.254 -64.2721 -12.1075 GPRESSAVG: 48057500 20.5316 -17.1202 -34.8891 -15.1103 -37.6715 -63.3713 -39.3665 -63.7924 -12.9801 TIMING: 48057500 CPU: 47355, 0.00841839/step Wall: 47355, 0.00841839/step, 4.54243 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48057500 1931.9452 10372.3573 6929.1664 95.5014 -67569.7274 -582.9199 0.0000 0.0000 22007.6594 -26816.0176 311.0494 -48823.6769 -26652.8474 311.4097 -52.4892 -16.5948 310086.3050 -10.4976 -10.0400 LDB: ============= START OF LOAD BALANCING ============== 47357 LDB: ============== END OF LOAD BALANCING =============== 47357 LDB: =============== DONE WITH MIGRATION ================ 47357 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47357.3 LDB: Largest compute 130 load 0.043362 is 14.4% of average load 0.300638 LDB: Average compute 0.010255 is 3.4% of average load 0.300638 LDB: TIME 47357.3 LOAD: AVG 0.300638 MAX 0.32739 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47357.3 LOAD: AVG 0.300638 MAX 0.32739 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47357.3 LOAD: AVG 0.300638 MAX 0.316905 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47357.3 LDB: =============== DONE WITH MIGRATION ================ 47357.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48058000 -433.188 91.5198 -357.943 91.5198 -229.749 185.901 -357.943 185.901 341.455 GPRESSURE: 48058000 -300.88 131.175 -386.983 116.285 -315.215 129.608 -190.257 118.092 273.189 PRESSAVG: 48058000 70.5248 2.85519 -28.6545 2.85519 -69.6726 -16.608 -28.6545 -16.608 3.89836 GPRESSAVG: 48058000 70.8192 1.25053 -27.4655 2.50942 -69.4809 -17.8608 -27.077 -13.8194 4.8262 TIMING: 48058000 CPU: 47359.3, 0.00849915/step Wall: 47359.3, 0.00849915/step, 4.58482 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48058000 1871.7203 10313.0011 6857.2306 79.1285 -67547.1176 -697.6414 0.0000 0.0000 22018.6548 -27105.0237 311.2048 -49123.6785 -26930.9896 311.6218 -107.1608 -114.3019 311097.3947 1.5835 2.0548 PRESSURE: 48058500 122.735 93.3428 -510.927 93.3428 130.279 17.1179 -510.927 17.1179 285.369 GPRESSURE: 48058500 206.039 -26.0751 -332.327 220.938 109.812 -11.7893 -579.083 133.572 248.955 PRESSAVG: 48058500 27.4573 15.0961 -20.0465 15.0961 -52.6747 12.1893 -20.0465 12.1893 23.3478 GPRESSAVG: 48058500 27.243 15.6973 -19.7468 17.4441 -52.3444 12.0233 -22.1206 13.8462 22.8482 TIMING: 48058500 CPU: 47363.5, 0.00852687/step Wall: 47363.5, 0.00852687/step, 4.59859 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48058500 1877.5246 10305.5232 6903.2097 74.0257 -67507.2817 -786.7170 0.0000 0.0000 21842.5864 -27291.1290 308.7163 -49133.7154 -27111.9826 309.6728 179.4609 188.2686 311908.0179 -0.6232 -0.7511 PRESSURE: 48059000 167.517 -276.358 91.4138 -276.358 339.556 327.16 91.4138 327.16 -228.287 GPRESSURE: 48059000 95.6752 -116.253 116.785 -338.234 351.875 266.505 93.6619 285.048 -97.0709 PRESSAVG: 48059000 31.7368 14.0677 -12.5091 14.0677 -13.8863 1.06634 -12.5091 1.06634 12.0618 GPRESSAVG: 48059000 30.9857 15.6387 -13.4848 13.7945 -12.7515 -0.633055 -11.1944 0.0250994 12.0943 TIMING: 48059000 CPU: 47367.8, 0.00848814/step Wall: 47367.8, 0.00848814/step, 4.57652 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48059000 1877.2844 10302.5666 6911.4153 83.1888 -67943.0761 -577.4123 0.0000 0.0000 21849.3279 -27496.7053 308.8116 -49346.0332 -27325.4550 309.7039 92.9283 116.8264 310598.6857 9.9707 10.1095 LDB: ============= START OF LOAD BALANCING ============== 47370.6 LDB: ============== END OF LOAD BALANCING =============== 47370.6 LDB: =============== DONE WITH MIGRATION ================ 47370.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47370.9 LDB: Largest compute 2970 load 0.041872 is 13.9% of average load 0.301586 LDB: Average compute 0.010289 is 3.4% of average load 0.301586 LDB: TIME 47370.9 LOAD: AVG 0.301586 MAX 0.325676 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47370.9 LOAD: AVG 0.301586 MAX 0.325676 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47370.9 LOAD: AVG 0.301586 MAX 0.317955 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47370.9 LDB: =============== DONE WITH MIGRATION ================ 47370.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48059500 -116.453 184.624 311.175 184.624 -980.715 -168.477 311.175 -168.477 -187.035 GPRESSURE: 48059500 -278.719 287.733 276.676 133.627 -822.65 -205.044 18.4576 -86.7789 -129.843 PRESSAVG: 48059500 -20.2441 28.3266 12.032 28.3266 39.0962 -53.8469 12.032 -53.8469 5.83295 GPRESSAVG: 48059500 -18.4712 28.3517 10.3614 27.0699 38.1516 -52.9085 11.1835 -53.6564 5.63363 TIMING: 48059500 CPU: 47372, 0.0085093/step Wall: 47372, 0.0085093/step, 4.58675 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48059500 1927.7008 10360.2391 6867.6490 81.2544 -67960.5635 -488.8293 0.0000 0.0000 21940.1936 -27272.3559 310.0958 -49212.5495 -27093.3622 309.5205 -428.0679 -410.4041 311664.9184 8.2284 8.4380 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 709.756 206.782 62.8473 206.782 735.9 -184.234 62.8473 -184.234 -150.009 GPRESSURE: 48060000 634.541 -21.0975 16.3595 268.097 746.6 -359.923 67.0938 -99.9361 -46.0041 PRESSAVG: 48060000 -47.9138 44.7588 26.9558 44.7588 -6.93431 35.593 26.9558 35.593 -5.68797 GPRESSAVG: 48060000 -46.9728 41.8003 26.7122 44.6287 -5.89265 33.0798 25.9244 34.2281 -4.12868 TIMING: 48060000 CPU: 47376.3, 0.00845627/step Wall: 47376.3, 0.00845627/step, 4.55699 hours remaining, 3875.628906 MB of memory 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 1788.9068 10400.1348 6916.0880 74.0971 -67901.2611 -426.3481 0.0000 0.0000 21742.5753 -27405.8071 307.3028 -49148.3824 -27229.3935 308.8352 431.8823 445.0457 312142.9495 -20.1787 -18.9981 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48060000 PRESSURE: 48060500 29.3214 -62.9062 -77.999 -62.9062 763.843 271.265 -77.999 271.265 445.609 GPRESSURE: 48060500 47.364 -208.385 2.90046 -231.66 668.254 284.961 130.182 204.397 627.427 PRESSAVG: 48060500 -28.4535 -38.109 27.8446 -38.109 -10.6749 -52.1223 27.8446 -52.1223 -0.383957 GPRESSAVG: 48060500 -27.0725 -38.5628 26.6989 -38.289 -8.7626 -51.2243 27.1649 -52.3555 -0.301763 TIMING: 48060500 CPU: 47380.5, 0.00841187/step Wall: 47380.5, 0.00841186/step, 4.53189 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48060500 1806.4044 10539.9753 6902.2078 75.7435 -67928.2114 -765.3758 0.0000 0.0000 21951.1716 -27418.0846 310.2510 -49369.2561 -27246.0167 308.9351 412.9245 447.6817 309245.5066 -13.1708 -12.0456 LDB: ============= START OF LOAD BALANCING ============== 47384.1 LDB: ============== END OF LOAD BALANCING =============== 47384.1 LDB: =============== DONE WITH MIGRATION ================ 47384.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47384.5 LDB: Largest compute 1260 load 0.042389 is 14.1% of average load 0.300341 LDB: Average compute 0.010258 is 3.4% of average load 0.300341 LDB: TIME 47384.5 LOAD: AVG 0.300341 MAX 0.331622 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47384.5 LOAD: AVG 0.300341 MAX 0.331622 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47384.5 LOAD: AVG 0.300341 MAX 0.316837 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47384.5 LDB: =============== DONE WITH MIGRATION ================ 47384.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48061000 -357.968 203.655 158.663 203.655 -10.0242 -10.0895 158.663 -10.0895 636.701 GPRESSURE: 48061000 -302.899 166.113 31.9799 64.8864 31.1748 -19.1109 106.293 94.1984 537.939 PRESSAVG: 48061000 -30.991 -25.0152 -11.405 -25.0152 -4.99714 -26.551 -11.405 -26.551 20.4747 GPRESSAVG: 48061000 -28.6893 -23.333 -13.0349 -23.2664 -7.26476 -25.8563 -13.4862 -24.4855 19.9186 TIMING: 48061000 CPU: 47384.7, 0.00857034/step Wall: 47384.7, 0.00857034/step, 4.61608 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48061000 1886.0343 10517.4149 6872.0760 80.6738 -67929.7187 -531.6776 0.0000 0.0000 21887.5927 -27217.6046 309.3524 -49105.1973 -27049.7381 310.2574 89.5696 88.7384 311122.2133 -5.1712 -5.3452 PRESSURE: 48061500 215.665 -97.3483 -285.623 -97.3483 -60.2212 122.727 -285.623 122.727 106.444 GPRESSURE: 48061500 296.797 -45.2851 -137.288 78.41 -58.4431 121.371 -127.756 93.3484 106.459 PRESSAVG: 48061500 16.9228 -5.02968 -46.5096 -5.02968 17.5946 -38.6053 -46.5096 -38.6053 -19.3856 GPRESSAVG: 48061500 14.3598 -4.69374 -44.7437 -2.8042 21.3288 -38.0031 -46.6874 -37.7222 -18.7443 TIMING: 48061500 CPU: 47389, 0.00847838/step Wall: 47389, 0.00847838/step, 4.56537 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48061500 1921.9802 10454.2162 6835.6532 83.3840 -67969.5321 -577.9179 0.0000 0.0000 21755.4706 -27496.7458 307.4850 -49252.2165 -27328.1112 309.8309 87.2960 114.9377 311059.9222 5.0439 5.6481 PRESSURE: 48062000 -390.514 330.133 151.09 330.133 589.143 -243.265 151.09 -243.265 -289.871 GPRESSURE: 48062000 -351.252 372.342 121.392 184.788 457.59 -331.139 320.303 -350.4 -174.232 PRESSAVG: 48062000 -2.36994 -29.7412 -5.28004 -29.7412 -10.2808 -14.6019 -5.28004 -14.6019 3.69234 GPRESSAVG: 48062000 -3.23911 -30.328 -6.43497 -30.5836 -10.3618 -15.2739 -5.01742 -12.7282 4.76237 TIMING: 48062000 CPU: 47393.2, 0.00844565/step Wall: 47393.2, 0.00844565/step, 4.54658 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48062000 1915.2548 10285.0556 6885.8907 85.8861 -67907.5096 -605.6393 0.0000 0.0000 21776.1055 -27564.9561 307.7767 -49341.0616 -27390.7221 308.8761 -30.4138 -22.6315 310688.4314 -2.9861 -2.9462 LDB: ============= START OF LOAD BALANCING ============== 47397.7 LDB: ============== END OF LOAD BALANCING =============== 47397.7 LDB: =============== DONE WITH MIGRATION ================ 47397.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47398 LDB: Largest compute 3258 load 0.044289 is 14.8% of average load 0.300214 LDB: Average compute 0.010239 is 3.4% of average load 0.300214 LDB: TIME 47398 LOAD: AVG 0.300214 MAX 0.322732 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47398 LOAD: AVG 0.300214 MAX 0.322732 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47398 LOAD: AVG 0.300214 MAX 0.316286 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47398.1 LDB: =============== DONE WITH MIGRATION ================ 47398.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48062500 378.391 161.591 318.925 161.591 789.138 -138.74 318.925 -138.74 322.322 GPRESSURE: 48062500 381.495 58.6912 375.547 298.668 871.789 -180.718 320.728 -185.094 321.026 PRESSAVG: 48062500 39.436 -5.80193 -19.985 -5.80193 -69.7913 14.8678 -19.985 14.8678 8.32966 GPRESSAVG: 48062500 40.2677 -6.85541 -18.0932 -6.93856 -68.5512 15.8322 -22.6588 13.836 6.24604 TIMING: 48062500 CPU: 47397.4, 0.00844201/step Wall: 47397.4, 0.00844201/step, 4.54344 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48062500 1827.4768 10223.9589 6939.4899 75.3231 -67942.8789 -418.2210 0.0000 0.0000 21867.7941 -27427.0572 309.0726 -49294.8513 -27248.7569 308.0957 496.6171 524.7701 311321.5877 -7.3419 -7.3458 PRESSURE: 48063000 -895.517 143.004 -294.498 143.004 -12.8355 28.9449 -294.498 28.9449 -377.904 GPRESSURE: 48063000 -780.283 5.81852 -278.484 213.123 -237.773 216.762 -188.272 -80.3137 -268.275 PRESSAVG: 48063000 -8.9429 51.0574 -49.3113 51.0574 -15.9784 25.6811 -49.3113 25.6811 5.68445 GPRESSAVG: 48063000 -8.23154 53.2705 -50.3049 51.9676 -16.0568 24.1748 -46.5489 25.9959 6.20232 TIMING: 48063000 CPU: 47401.7, 0.00849011/step Wall: 47401.7, 0.00849011/step, 4.56815 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48063000 1874.3912 10337.9193 6878.3430 78.1210 -67677.7649 -665.3962 0.0000 0.0000 21879.3049 -27295.0818 309.2353 -49174.3867 -27116.6073 309.2522 -428.7523 -428.7772 312242.0818 -6.4123 -6.0287 PRESSURE: 48063500 -602.23 204.083 275.307 204.083 263.711 -100.546 275.307 -100.546 220.694 GPRESSURE: 48063500 -613.806 257.203 250.768 116.56 204.664 -116.363 222.586 70.616 359.822 PRESSAVG: 48063500 -13.6727 29.2337 -24.2434 29.2337 -23.0194 -19.6667 -24.2434 -19.6667 33.2593 GPRESSAVG: 48063500 -14.6251 27.4053 -24.0596 31.1171 -22.5881 -20.9377 -25.4476 -22.5684 34.4692 TIMING: 48063500 CPU: 47405.9, 0.00854951/step Wall: 47405.9, 0.00854951/step, 4.59892 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48063500 1849.5628 10334.6892 6902.2263 82.4206 -67823.0510 -539.4779 0.0000 0.0000 21910.8782 -27282.7518 309.6815 -49193.6300 -27106.8692 309.8678 -39.2750 -16.4400 311904.1993 -1.1443 -0.9147 LDB: ============= START OF LOAD BALANCING ============== 47411.3 LDB: ============== END OF LOAD BALANCING =============== 47411.3 LDB: =============== DONE WITH MIGRATION ================ 47411.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47411.6 LDB: Largest compute 3196 load 0.040771 is 13.6% of average load 0.300208 LDB: Average compute 0.010231 is 3.4% of average load 0.300208 LDB: TIME 47411.6 LOAD: AVG 0.300208 MAX 0.323566 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47411.6 LOAD: AVG 0.300208 MAX 0.323566 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47411.6 LOAD: AVG 0.300208 MAX 0.316541 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47411.6 LDB: =============== DONE WITH MIGRATION ================ 47411.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48064000 673.255 -355.438 140.35 -355.438 314.469 -439.364 140.35 -439.364 277.729 GPRESSURE: 48064000 689.628 -263.483 318.085 -199.637 323.456 -351.803 88.5093 -420.061 305.98 PRESSAVG: 48064000 23.3813 -7.5703 -17.5923 -7.5703 5.98586 61.7328 -17.5923 61.7328 26.1309 GPRESSAVG: 48064000 22.4022 -5.54903 -18.0747 -9.13312 5.0975 63.8012 -16.0888 62.2531 27.8195 TIMING: 48064000 CPU: 47410.2, 0.00845296/step Wall: 47410.2, 0.00845296/step, 4.54582 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48064000 1853.7936 10371.7171 6897.3701 76.8400 -67972.2666 -528.6042 0.0000 0.0000 21987.7734 -27313.3765 310.7683 -49301.1499 -27133.2991 310.1015 421.8175 439.6881 310845.1000 18.4994 18.4397 PRESSURE: 48064500 583.947 -344.621 60.7295 -344.621 -136.99 -0.449574 60.7295 -0.449574 167.144 GPRESSURE: 48064500 627.123 -133.355 -122.358 -214.355 9.03341 177.487 30.3285 -126.137 28.0054 PRESSAVG: 48064500 21.1971 29.224 -41.7708 29.224 -24.8589 -23.9519 -41.7708 -23.9519 47.1171 GPRESSAVG: 48064500 21.6937 30.4798 -42.006 29.6646 -24.9065 -25.5223 -42.0414 -23.1111 45.3892 TIMING: 48064500 CPU: 47414.4, 0.00847926/step Wall: 47414.4, 0.00847926/step, 4.55878 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48064500 1867.7952 10383.8437 6904.5563 83.5191 -67815.0654 -821.4149 0.0000 0.0000 22040.6747 -27356.0912 311.5160 -49396.7660 -27190.4095 310.4516 204.7004 221.3873 309562.4185 14.4851 14.0588 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 -389.457 19.6089 73.7505 19.6089 -332.947 591.517 73.7505 591.517 -412.441 GPRESSURE: 48065000 -411.516 -22.1613 60.5146 81.782 -303.85 507.784 150.466 501.967 -403.521 PRESSAVG: 48065000 103.722 -65.8074 -28.3549 -65.8074 -75.6971 39.3142 -28.3549 39.3142 -17.9451 GPRESSAVG: 48065000 102.67 -68.275 -28.6877 -64.1663 -75.8907 37.6665 -27.9433 37.8454 -17.2051 TIMING: 48065000 CPU: 47418.7, 0.00856704/step Wall: 47418.7, 0.00856704/step, 4.60478 hours remaining, 3875.628906 MB of memory 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 1878.1894 10333.1607 6904.6075 90.2468 -67668.1018 -735.7308 0.0000 0.0000 21828.9384 -27368.6898 308.5234 -49197.6282 -27199.0259 309.3998 -378.2820 -372.9627 310137.8616 3.3599 3.1913 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48065000 PRESSURE: 48065500 -272.854 -58.6237 -96.1345 -58.6237 602.136 -32.2485 -96.1345 -32.2485 338.834 GPRESSURE: 48065500 -231.459 -14.073 -122.59 -93.265 598.135 -94.5492 53.8346 -5.91578 297.907 PRESSAVG: 48065500 51.3442 -27.7338 -11.7874 -27.7338 -4.82498 14.3029 -11.7874 14.3029 -2.58497 GPRESSAVG: 48065500 52.8234 -29.0101 -11.5438 -27.5527 -5.50351 14.7358 -14.2564 15.6518 -3.82384 TIMING: 48065500 CPU: 47422.9, 0.00849975/step Wall: 47422.9, 0.00849975/step, 4.56744 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48065500 1843.0242 10351.2690 6908.5364 76.7594 -67849.7171 -566.2704 0.0000 0.0000 21960.3930 -27276.0055 310.3813 -49236.3985 -27107.2546 309.8728 222.7049 221.5277 310646.0294 14.6448 14.4987 LDB: ============= START OF LOAD BALANCING ============== 47424.9 LDB: ============== END OF LOAD BALANCING =============== 47424.9 LDB: =============== DONE WITH MIGRATION ================ 47424.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47425.3 LDB: Largest compute 2862 load 0.043014 is 14.4% of average load 0.298224 LDB: Average compute 0.010217 is 3.4% of average load 0.298224 LDB: TIME 47425.3 LOAD: AVG 0.298224 MAX 0.323607 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47425.3 LOAD: AVG 0.298224 MAX 0.323607 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47425.3 LOAD: AVG 0.298224 MAX 0.314118 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47425.3 LDB: =============== DONE WITH MIGRATION ================ 47425.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48066000 474.601 -221.92 51.8358 -221.92 228.669 -17.4655 51.8358 -17.4655 240.246 GPRESSURE: 48066000 546.324 -157.728 90.6563 -149.911 241.251 -62.1216 -29.4759 71.9703 128.977 PRESSAVG: 48066000 7.00875 32.1702 -34.5273 32.1702 -2.2232 -10.9155 -34.5273 -10.9155 37.1115 GPRESSAVG: 48066000 6.6686 32.7148 -34.5621 34.9039 -0.272568 -10.756 -34.3829 -12.0581 37.2095 TIMING: 48066000 CPU: 47427.2, 0.00841697/step Wall: 47427.2, 0.00841697/step, 4.52178 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48066000 1812.4245 10294.8346 6931.0195 88.1648 -67746.1123 -620.4375 0.0000 0.0000 22001.8766 -27238.2298 310.9677 -49240.1064 -27066.7442 310.5650 314.5055 305.5176 310410.9431 13.9657 14.5352 PRESSURE: 48066500 -542.77 -290.165 329.627 -290.165 -264.303 139.437 329.627 139.437 563.048 GPRESSURE: 48066500 -258.937 -306.552 371.74 -340.953 -221.878 232.515 263.232 197.148 245.205 PRESSAVG: 48066500 16.5308 -4.66106 -12.286 -4.66106 -2.79769 -33.4074 -12.286 -33.4074 -21.4738 GPRESSAVG: 48066500 17.6503 -7.05528 -11.4367 -4.5167 -3.82835 -32.476 -10.9298 -32.1715 -20.7296 TIMING: 48066500 CPU: 47431.4, 0.00842661/step Wall: 47431.4, 0.00842661/step, 4.52579 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48066500 1859.6168 10477.0099 6915.6193 81.1436 -67535.9809 -884.7385 0.0000 0.0000 21664.2370 -27423.0927 306.1956 -49087.3298 -27252.6868 309.3394 -81.3415 -78.5368 311188.4546 -2.5802 -2.3026 PRESSURE: 48067000 -239.029 -202.947 -21.1899 -202.947 -539.383 -299.356 -21.1899 -299.356 7.57252 GPRESSURE: 48067000 -86.6225 -191.869 14.4227 -249.082 -609.237 -165.152 272.647 -523.392 -16.9205 PRESSAVG: 48067000 55.2159 -15.3808 41.8297 -15.3808 -107.518 -66.3377 41.8297 -66.3377 37.6873 GPRESSAVG: 48067000 55.5586 -12.8651 40.715 -18.2626 -109.416 -65.1825 40.9452 -67.4882 38.005 TIMING: 48067000 CPU: 47435.6, 0.00841299/step Wall: 47435.6, 0.00841299/step, 4.51731 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48067000 1876.7064 10420.1949 6899.0531 84.2119 -67855.1956 -578.9339 0.0000 0.0000 21887.4723 -27266.4909 309.3507 -49153.9632 -27099.3540 309.1331 -256.9464 -237.5934 311131.5491 -4.8714 -5.2841 LDB: ============= START OF LOAD BALANCING ============== 47438.4 LDB: ============== END OF LOAD BALANCING =============== 47438.4 LDB: =============== DONE WITH MIGRATION ================ 47438.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47438.7 LDB: Largest compute 2970 load 0.042469 is 14.2% of average load 0.298140 LDB: Average compute 0.010187 is 3.4% of average load 0.298140 LDB: TIME 47438.7 LOAD: AVG 0.29814 MAX 0.317957 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47438.7 LOAD: AVG 0.29814 MAX 0.317957 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47438.7 LOAD: AVG 0.29814 MAX 0.31418 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47438.7 LDB: =============== DONE WITH MIGRATION ================ 47438.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48067500 -186.84 -177.925 -272.988 -177.925 446.245 -230.416 -272.988 -230.416 481.759 GPRESSURE: 48067500 -0.119707 4.56355 -242.369 -118.145 525.345 -79.1582 -355.574 -329.127 286.697 PRESSAVG: 48067500 -17.5646 -42.4843 12.4112 -42.4843 -21.977 -71.4613 12.4112 -71.4613 -3.51923 GPRESSAVG: 48067500 -16.6615 -42.6146 12.4756 -42.3711 -21.3021 -70.6354 12.5554 -69.2896 -4.27346 TIMING: 48067500 CPU: 47439.8, 0.00841698/step Wall: 47439.8, 0.00841698/step, 4.51828 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48067500 1872.5642 10416.6934 6825.0167 81.7619 -67779.3033 -499.8308 0.0000 0.0000 21936.7243 -27146.3736 310.0468 -49083.0979 -26980.4090 309.7667 247.0549 270.6405 311692.3184 -14.3536 -14.0790 PRESSURE: 48068000 -362.803 -397.194 -305.032 -397.194 319.766 -195.098 -305.032 -195.098 -704.122 GPRESSURE: 48068000 -288.664 -283.425 -225.652 -220.319 104.966 -347.283 -215.713 -285.371 -531.363 PRESSAVG: 48068000 -35.137 43.6303 -39.2382 43.6303 34.5449 -33.161 -39.2382 -33.161 18.6567 GPRESSAVG: 48068000 -34.4118 45.4513 -39.6407 44.3847 32.3601 -32.7451 -40.4327 -34.3846 18.8975 TIMING: 48068000 CPU: 47444, 0.00837497/step Wall: 47444, 0.00837497/step, 4.49457 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48068000 1833.1413 10388.5571 6855.4194 86.0317 -67543.4190 -825.0088 0.0000 0.0000 22125.2829 -27079.9955 312.7118 -49205.2783 -26903.4467 310.7034 -249.0531 -238.3538 310377.9647 6.0216 5.6153 PRESSURE: 48068500 213.391 -103.016 -251.602 -103.016 -47.5659 105.15 -251.602 105.15 367.737 GPRESSURE: 48068500 229.007 -115.828 -312.706 -58.3069 131.008 171.363 -213.36 8.29761 317.572 PRESSAVG: 48068500 -10.5428 -30.1415 59.6899 -30.1415 19.6041 -21.2233 59.6899 -21.2233 -10.4954 GPRESSAVG: 48068500 -9.81808 -30.4415 61.4814 -30.9098 18.5239 -22.2036 62.7473 -22.2084 -10.0585 TIMING: 48068500 CPU: 47448.2, 0.00842642/step Wall: 47448.2, 0.00842642/step, 4.52101 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48068500 1838.5639 10240.1812 6840.6406 75.8808 -67664.6161 -669.5738 0.0000 0.0000 21912.0064 -27426.9170 309.6975 -49338.9234 -27255.2658 310.1500 177.8538 225.8623 310320.8876 -0.4780 -0.4509 LDB: ============= START OF LOAD BALANCING ============== 47451.8 LDB: ============== END OF LOAD BALANCING =============== 47451.8 LDB: =============== DONE WITH MIGRATION ================ 47451.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47452.2 LDB: Largest compute 89 load 0.042676 is 14.2% of average load 0.300477 LDB: Average compute 0.010239 is 3.4% of average load 0.300477 LDB: TIME 47452.2 LOAD: AVG 0.300477 MAX 0.322357 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47452.2 LOAD: AVG 0.300477 MAX 0.322357 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47452.2 LOAD: AVG 0.300477 MAX 0.31642 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47452.2 LDB: =============== DONE WITH MIGRATION ================ 47452.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48069000 242.87 -79.3111 -452.216 -79.3111 346.17 22.7805 -452.216 22.7805 -639.038 GPRESSURE: 48069000 420.061 -260.535 -398.333 172.584 232.515 -226.46 -423.084 152.818 -565.369 PRESSAVG: 48069000 -68.8627 -72.584 -13.9614 -72.584 57.9708 17.241 -13.9614 17.241 28.9217 GPRESSAVG: 48069000 -69.4546 -72.642 -13.2124 -74.7763 59.2341 17.6364 -15.1949 19.6822 28.7751 TIMING: 48069000 CPU: 47452.4, 0.00845535/step Wall: 47452.4, 0.00845535/step, 4.53536 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48069000 1899.8533 10284.1871 6857.2613 76.8719 -67842.0706 -419.1299 0.0000 0.0000 21788.0471 -27354.9797 307.9455 -49143.0268 -27178.2585 309.9775 -16.6662 29.0690 311706.9211 6.0099 6.1849 PRESSURE: 48069500 600.743 347.756 201.002 347.756 -149.899 67.5789 201.002 67.5789 112.323 GPRESSURE: 48069500 519.262 396.989 219.517 286.128 -118.822 152.101 257.494 -31.6393 179.902 PRESSAVG: 48069500 -8.953 -35.0754 9.34708 -35.0754 22.7379 2.27665 9.34708 2.27665 10.3996 GPRESSAVG: 48069500 -8.90527 -36.0257 11.0697 -32.862 22.9255 3.62604 8.6014 3.68725 10.5465 TIMING: 48069500 CPU: 47456.6, 0.00843217/step Wall: 47456.6, 0.00843218/step, 4.52175 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48069500 1831.9175 10446.0776 6883.0252 88.9223 -67999.4690 -511.1565 0.0000 0.0000 21786.4604 -27474.2224 307.9230 -49260.6828 -27303.0307 308.7964 187.7223 193.4473 310821.4812 8.0615 8.1889 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 414.48 -298.864 553.359 -298.864 -253.947 -273.562 553.359 -273.562 571.818 GPRESSURE: 48070000 370.029 -143.946 567.522 -178.459 -86.1586 -212.845 325.571 -259.848 498.681 PRESSAVG: 48070000 -33.156 18.6789 -49.0468 18.6789 17.602 -5.02569 -49.0468 -5.02569 -36.5211 GPRESSAVG: 48070000 -32.167 20.706 -50.4419 18.3598 18.4274 -5.46762 -49.4224 -5.69196 -36.162 TIMING: 48070000 CPU: 47460.8, 0.00844054/step Wall: 47460.8, 0.00844054/step, 4.52507 hours remaining, 3875.628906 MB of memory 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 1881.0509 10303.5271 6887.0456 93.1148 -68101.0729 -498.6158 0.0000 0.0000 22028.1080 -27406.8423 311.3384 -49434.9503 -27236.0360 309.2212 244.1171 260.8503 310397.3630 -17.3584 -16.6339 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48070000 LDB: ============= START OF LOAD BALANCING ============== 47465.4 LDB: ============== END OF LOAD BALANCING =============== 47465.4 LDB: =============== DONE WITH MIGRATION ================ 47465.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47465.7 LDB: Largest compute 1532 load 0.041499 is 13.8% of average load 0.300338 LDB: Average compute 0.010246 is 3.4% of average load 0.300338 LDB: TIME 47465.7 LOAD: AVG 0.300338 MAX 0.327587 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47465.7 LOAD: AVG 0.300338 MAX 0.327587 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47465.7 LOAD: AVG 0.300338 MAX 0.316652 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47465.7 LDB: =============== DONE WITH MIGRATION ================ 47465.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48070500 -277.442 229.969 509.068 229.969 -686.225 134.224 509.068 134.224 -234.532 GPRESSURE: 48070500 -156.839 73.8952 350.943 224.179 -621.446 228.86 243.831 72.6876 -344.218 PRESSAVG: 48070500 50.7576 -72.1368 21.173 -72.1368 -32.285 9.65543 21.173 9.65543 20.4505 GPRESSAVG: 48070500 50.9667 -71.2953 21.5732 -74.4361 -30.343 8.93774 20.7826 9.0543 20.7071 TIMING: 48070500 CPU: 47465.1, 0.0084987/step Wall: 47465.1, 0.0084987/step, 4.55507 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48070500 1853.8445 10327.1796 6881.5274 86.8195 -67524.9232 -937.5192 0.0000 0.0000 21889.6461 -27423.4253 309.3814 -49313.0714 -27246.0050 308.9214 -399.3997 -374.1675 310282.1636 12.9743 13.7770 PRESSURE: 48071000 -380.829 -99.9433 -126.544 -99.9433 89.8612 -334.081 -126.544 -334.081 111.001 GPRESSURE: 48071000 -289.012 44.0594 -92.751 -154.669 75.0003 -341.441 -87.2896 -181.082 121.551 PRESSAVG: 48071000 47.4905 -48.7685 -30.3016 -48.7685 -24.7389 -20.9319 -30.3016 -20.9319 14.8189 GPRESSAVG: 48071000 47.9796 -44.3853 -32.2997 -48.5802 -24.976 -19.3825 -29.8925 -23.2514 16.2023 TIMING: 48071000 CPU: 47469.3, 0.00837279/step Wall: 47469.3, 0.00837279/step, 4.48642 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48071000 1866.6539 10377.0702 6861.9212 96.6272 -67522.6155 -854.0803 0.0000 0.0000 21819.5182 -27354.9052 308.3903 -49174.4234 -27190.5936 309.4899 -59.9889 -30.8203 310911.5147 12.5235 13.0687 PRESSURE: 48071500 308.454 285.126 76.1451 285.126 445.373 184.287 76.1451 184.287 464.816 GPRESSURE: 48071500 285.145 -16.9603 -44.06 411.973 569.279 270.819 -112.625 112.722 520.225 PRESSAVG: 48071500 -6.24983 -93.4124 -26.9889 -93.4124 17.7052 18.869 -26.9889 18.869 -8.12672 GPRESSAVG: 48071500 -7.41991 -92.2958 -25.2391 -92.7752 15.8078 18.6681 -27.8432 17.5963 -7.46553 TIMING: 48071500 CPU: 47473.5, 0.0083844/step Wall: 47473.5, 0.0083844/step, 4.49148 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48071500 1865.3966 10307.9849 6884.5094 71.4051 -67802.3692 -557.6774 0.0000 0.0000 21951.4226 -27279.3280 310.2546 -49230.7505 -27115.5129 309.8491 406.2146 458.2160 310129.7965 1.1095 0.3075 LDB: ============= START OF LOAD BALANCING ============== 47478.8 LDB: ============== END OF LOAD BALANCING =============== 47478.8 LDB: =============== DONE WITH MIGRATION ================ 47478.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47479.1 LDB: Largest compute 140 load 0.042830 is 14.3% of average load 0.299471 LDB: Average compute 0.010207 is 3.4% of average load 0.299471 LDB: TIME 47479.1 LOAD: AVG 0.299471 MAX 0.325707 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47479.1 LOAD: AVG 0.299471 MAX 0.325707 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47479.1 LOAD: AVG 0.299471 MAX 0.315661 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47479.1 LDB: =============== DONE WITH MIGRATION ================ 47479.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48072000 -159.427 -145.565 255.812 -145.565 -52.7732 -126.673 255.812 -126.673 126.664 GPRESSURE: 48072000 -174.202 -53.2403 130.963 -130.722 82.7706 -191.224 294.742 -203.006 18.8059 PRESSAVG: 48072000 55.5229 -16.8008 -25.1953 -16.8008 -25.1453 4.36853 -25.1953 4.36853 -0.0444229 GPRESSAVG: 48072000 55.8217 -17.192 -25.164 -17.946 -24.4644 3.96929 -24.3571 3.05251 1.37805 TIMING: 48072000 CPU: 47477.7, 0.0084177/step Wall: 47477.7, 0.0084177/step, 4.50815 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48072000 1820.1144 10326.1269 6928.1280 95.8871 -67844.1211 -446.0816 0.0000 0.0000 22030.0674 -27089.8791 311.3661 -49119.9464 -26927.1821 310.4927 -28.5122 -24.2084 311814.4999 10.1111 10.9118 PRESSURE: 48072500 340.212 20.9295 411.598 20.9295 -398.961 112.512 411.598 112.512 -295.771 GPRESSURE: 48072500 373.248 86.0169 361.888 -67.4198 -310.446 37.2897 338.031 17.645 -324.973 PRESSAVG: 48072500 40.451 -36.1378 40.3682 -36.1378 3.46906 41.582 40.3682 41.582 9.78016 GPRESSAVG: 48072500 40.9412 -34.151 40.4779 -34.1526 3.46253 42.0662 37.7038 41.7337 11.0567 TIMING: 48072500 CPU: 47481.9, 0.00838789/step Wall: 47481.9, 0.00838789/step, 4.49102 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48072500 1876.9966 10316.5135 6899.2711 90.2582 -67531.5590 -770.5044 0.0000 0.0000 21961.6319 -27157.3921 310.3989 -49119.0240 -26987.4393 311.2310 -118.1735 -87.3902 311564.8978 17.9001 18.4868 PRESSURE: 48073000 -276.774 190.873 411.121 190.873 -225.637 -119.668 411.121 -119.668 -446.801 GPRESSURE: 48073000 -241.858 393.089 389.834 75.6539 -234.61 -183.623 332.057 -28.4809 -445.191 PRESSAVG: 48073000 18.479 -15.7612 -10.2715 -15.7612 -23.43 32.5825 -10.2715 32.5825 16.3919 GPRESSAVG: 48073000 16.3069 -16.1938 -10.9308 -15.6682 -24.1953 32.4244 -8.1829 33.9006 18.7229 TIMING: 48073000 CPU: 47486.1, 0.00837855/step Wall: 47486.1, 0.00837855/step, 4.48485 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48073000 1863.9281 10357.7585 6843.7780 85.3759 -67826.8039 -725.2319 0.0000 0.0000 22028.6443 -27372.5508 311.3460 -49401.1952 -27196.8720 310.3112 -316.4041 -307.2195 309803.8626 3.8137 3.6115 PRESSURE: 48073500 -67.3745 202.677 -398.308 202.677 -98.1479 257.127 -398.308 257.127 -243.789 GPRESSURE: 48073500 144.994 -26.8829 -121.62 114.738 -72.1903 520.925 -267.445 -9.13882 -446.623 PRESSAVG: 48073500 -43.7865 -27.1986 -66.5016 -27.1986 3.72806 -60.6149 -66.5016 -60.6149 12.2472 GPRESSAVG: 48073500 -42.7081 -26.3725 -66.9324 -26.7427 1.74763 -62.822 -64.8786 -59.9133 12.6792 TIMING: 48073500 CPU: 47490.3, 0.00839913/step Wall: 47490.3, 0.00839913/step, 4.4947 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48073500 1898.2192 10342.9115 6832.1945 86.9543 -68262.4125 -573.7958 0.0000 0.0000 22161.6328 -27514.2959 313.2256 -49675.9288 -27336.3743 310.0384 -136.4370 -124.6064 310809.5703 -9.2704 -9.4271 LDB: ============= START OF LOAD BALANCING ============== 47492.2 LDB: ============== END OF LOAD BALANCING =============== 47492.2 LDB: =============== DONE WITH MIGRATION ================ 47492.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47492.6 LDB: Largest compute 2970 load 0.043190 is 14.4% of average load 0.300338 LDB: Average compute 0.010225 is 3.4% of average load 0.300338 LDB: TIME 47492.6 LOAD: AVG 0.300338 MAX 0.322285 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47492.6 LOAD: AVG 0.300338 MAX 0.322285 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47492.6 LOAD: AVG 0.300338 MAX 0.316359 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47492.6 LDB: =============== DONE WITH MIGRATION ================ 47492.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48074000 484.031 -125.308 -27.5189 -125.308 262.051 142.486 -27.5189 142.486 109.427 GPRESSURE: 48074000 412.419 10.6 68.6053 48.2623 277.569 49.6228 85.8491 119.374 244.141 PRESSAVG: 48074000 -59.902 -9.79122 78.3023 -9.79122 18.3703 -10.7436 78.3023 -10.7436 0.292328 GPRESSAVG: 48074000 -58.8552 -10.7355 79.5957 -11.2912 18.2814 -9.58522 77.1935 -11.0926 -0.0812693 TIMING: 48074000 CPU: 47494.5, 0.00840477/step Wall: 47494.5, 0.00840477/step, 4.49655 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48074000 1867.8863 10386.4270 6852.9376 84.7109 -68186.3192 -500.4292 0.0000 0.0000 21766.9155 -27727.8711 307.6468 -49494.7866 -27551.6552 309.0892 285.1694 311.3764 311036.2679 -13.7464 -13.5517 PRESSURE: 48074500 207.626 -517.519 100.393 -517.519 919.585 -198.249 100.393 -198.249 669.989 GPRESSURE: 48074500 431.904 -335.047 201.972 -359.134 895.592 -198.709 -29.0889 -121.285 621.706 PRESSAVG: 48074500 -42.8897 -76.2272 -8.04104 -76.2272 -29.4163 -114.967 -8.04104 -114.967 -16.0492 GPRESSAVG: 48074500 -43.4625 -75.0579 -9.18941 -75.8602 -30.015 -114.721 -9.34109 -115.535 -14.9359 TIMING: 48074500 CPU: 47498.7, 0.00839687/step Wall: 47498.7, 0.00839687/step, 4.49116 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48074500 1836.9114 10355.8570 6831.2259 82.8094 -68071.6588 -323.8776 0.0000 0.0000 21865.9509 -27422.7817 309.0465 -49288.7326 -27252.1787 309.0653 599.0669 649.7342 310457.4239 -29.4517 -29.4711 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 -303.733 -99.3582 352.214 -99.3582 348.229 217.878 352.214 217.878 131.801 GPRESSURE: 48075000 -282.54 -39.1485 348.511 -176.772 508.985 260.232 274.239 214.07 -48.3047 PRESSAVG: 48075000 40.4238 -118.785 -14.2161 -118.785 -34.5723 32.3002 -14.2161 32.3002 -20.2964 GPRESSAVG: 48075000 41.1567 -118.991 -16.4107 -115.643 -35.1033 30.226 -12.0065 32.0402 -20.1296 TIMING: 48075000 CPU: 47502.9, 0.00842829/step Wall: 47502.9, 0.00842829/step, 4.5068 hours remaining, 3875.628906 MB of memory 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 1864.1415 10410.3695 6767.3809 86.9213 -68170.0683 -476.9386 0.0000 0.0000 21875.7366 -27642.4571 309.1848 -49518.1937 -27468.7785 309.2953 58.7655 59.3803 310221.0423 -4.8150 -4.6921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48075000 LDB: ============= START OF LOAD BALANCING ============== 47505.7 LDB: ============== END OF LOAD BALANCING =============== 47505.7 LDB: =============== DONE WITH MIGRATION ================ 47505.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47506.1 LDB: Largest compute 1260 load 0.040817 is 13.6% of average load 0.300529 LDB: Average compute 0.010248 is 3.4% of average load 0.300529 LDB: TIME 47506.1 LOAD: AVG 0.300529 MAX 0.323879 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47506.1 LOAD: AVG 0.300529 MAX 0.323879 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47506.1 LOAD: AVG 0.300529 MAX 0.31641 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47506.1 LDB: =============== DONE WITH MIGRATION ================ 47506.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48075500 187.436 -477.206 176.095 -477.206 564.823 -268.408 176.095 -268.408 309.113 GPRESSURE: 48075500 313.631 -426.109 155.982 -366.918 628.119 -256.748 240.635 -75.6884 161.364 PRESSAVG: 48075500 -1.97521 -68.2269 81.3864 -68.2269 -8.10315 12.8817 81.3864 12.8817 -34.0741 GPRESSAVG: 48075500 -2.67357 -66.9684 82.9223 -68.816 -8.53997 12.513 79.6192 11.0884 -33.1832 TIMING: 48075500 CPU: 47507.1, 0.0084786/step Wall: 47507.1, 0.0084786/step, 4.53252 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48075500 1855.5512 10402.0741 6847.1934 99.5577 -67958.4298 -594.9524 0.0000 0.0000 21907.7659 -27441.2398 309.6375 -49349.0057 -27272.7207 310.0127 353.7904 367.7048 309648.2918 -14.7175 -14.7989 PRESSURE: 48076000 -440.027 -231.262 461.595 -231.262 -256.322 -80.4987 461.595 -80.4987 -178.258 GPRESSURE: 48076000 -279.543 -167.994 571.154 -53.4538 -296.182 -115.824 328.799 140.693 -281.23 PRESSAVG: 48076000 22.6184 -51.4741 -45.8889 -51.4741 -61.8253 -80.7178 -45.8889 -80.7178 -7.25623 GPRESSAVG: 48076000 22.8401 -49.7009 -44.5688 -50.9873 -62.585 -80.279 -44.5495 -79.7173 -8.14403 TIMING: 48076000 CPU: 47511.3, 0.00840259/step Wall: 47511.3, 0.00840259/step, 4.49072 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48076000 1876.5666 10316.4746 6810.0692 84.7453 -67959.3038 -516.9027 0.0000 0.0000 21921.8428 -27466.5080 309.8365 -49388.3508 -27298.4757 309.3060 -291.5354 -285.6513 312335.3372 -15.4877 -15.9630 PRESSURE: 48076500 -428.85 -106.985 126.999 -106.985 -392.783 -181.988 126.999 -181.988 -355.446 GPRESSURE: 48076500 -495.918 -120.278 302.779 65.5278 -410.224 -270.449 132.007 -63.3236 -262.814 PRESSAVG: 48076500 0.0880679 -70.4451 1.21693 -70.4451 -15.902 -11.9909 1.21693 -11.9909 -8.64061 GPRESSAVG: 48076500 0.615702 -72.7342 1.06085 -69.3513 -17.1902 -11.3036 2.13901 -12.3364 -8.16251 TIMING: 48076500 CPU: 47515.6, 0.00847075/step Wall: 47515.6, 0.00847075/step, 4.52597 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48076500 1845.1822 10506.3548 6886.5917 97.6757 -67822.7782 -786.7565 0.0000 0.0000 21797.5836 -27476.1467 308.0802 -49273.7303 -27305.9343 311.0410 -392.3597 -389.6518 309533.8773 -8.1515 -8.2457 LDB: ============= START OF LOAD BALANCING ============== 47519.2 LDB: ============== END OF LOAD BALANCING =============== 47519.2 LDB: =============== DONE WITH MIGRATION ================ 47519.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47519.6 LDB: Largest compute 140 load 0.043280 is 14.5% of average load 0.299232 LDB: Average compute 0.010237 is 3.4% of average load 0.299232 LDB: TIME 47519.6 LOAD: AVG 0.299232 MAX 0.324791 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47519.6 LOAD: AVG 0.299232 MAX 0.324791 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47519.6 LOAD: AVG 0.299232 MAX 0.315594 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47519.6 LDB: =============== DONE WITH MIGRATION ================ 47519.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48077000 409.954 63.0511 12.693 63.0511 423.831 -356.625 12.693 -356.625 -124.046 GPRESSURE: 48077000 440.401 52.7667 91.4659 172.217 562.239 -315.414 -63.0046 -28.8936 -184.567 PRESSAVG: 48077000 -29.1243 -1.31414 -6.42711 -1.31414 33.7506 -77.7631 -6.42711 -77.7631 -12.5997 GPRESSAVG: 48077000 -30.3957 -0.144881 -6.42311 -2.7391 35.1237 -78.6215 -6.64955 -77.7381 -13.7665 TIMING: 48077000 CPU: 47519.8, 0.00845926/step Wall: 47519.8, 0.00845926/step, 4.51865 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48077000 1827.2326 10438.6864 6855.3673 82.3904 -67837.8760 -678.3751 0.0000 0.0000 21935.0004 -27377.5741 310.0224 -49312.5744 -27200.1212 309.7550 236.5795 272.6911 309695.3007 -2.6578 -3.0128 PRESSURE: 48077500 -199.012 268.186 -231.991 268.186 291.384 -234.749 -231.991 -234.749 842.297 GPRESSURE: 48077500 -8.80108 192.691 -181.12 47.463 215.818 -257.398 -160.682 -177.841 807.221 PRESSAVG: 48077500 -52.4443 -61.3101 -13.6335 -61.3101 66.8028 -42.128 -13.6335 -42.128 34.1776 GPRESSAVG: 48077500 -50.8763 -60.8965 -15.8417 -61.7936 68.1212 -43.4361 -11.7421 -41.6414 34.4964 TIMING: 48077500 CPU: 47524, 0.00838409/step Wall: 47524, 0.00838409/step, 4.47733 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48077500 1794.9471 10340.9898 6853.0622 87.9135 -67608.7924 -767.4047 0.0000 0.0000 21952.5185 -27346.7661 310.2700 -49299.2846 -27169.1034 309.8793 311.5564 338.0792 310531.1922 16.1787 17.2471 PRESSURE: 48078000 -70.8457 74.591 -5.97338 74.591 -326.709 -346.755 -5.97338 -346.755 242.138 GPRESSURE: 48078000 21.1435 25.0806 68.8405 53.3497 -188.25 -188.099 51.0166 -421.328 68.3379 PRESSAVG: 48078000 22.8141 2.31751 51.8445 2.31751 -33.566 -89.1794 51.8445 -89.1794 -12.291 GPRESSAVG: 48078000 23.1031 2.96711 50.2684 3.34298 -33.2192 -90.4346 51.1509 -89.6554 -13.0104 TIMING: 48078000 CPU: 47528.2, 0.00842851/step Wall: 47528.2, 0.00842851/step, 4.49989 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48078000 1854.9981 10377.8444 6821.8063 96.7567 -67635.2743 -688.5241 0.0000 0.0000 21904.1129 -27268.2800 309.5859 -49172.3929 -27102.9610 310.1355 -51.8055 -32.9227 311195.9482 -7.6809 -7.7088 LDB: ============= START OF LOAD BALANCING ============== 47532.7 LDB: ============== END OF LOAD BALANCING =============== 47532.7 LDB: =============== DONE WITH MIGRATION ================ 47532.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47533 LDB: Largest compute 140 load 0.043593 is 14.5% of average load 0.300701 LDB: Average compute 0.010241 is 3.4% of average load 0.300701 LDB: TIME 47533 LOAD: AVG 0.300701 MAX 0.331077 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47533 LOAD: AVG 0.300701 MAX 0.331077 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47533 LOAD: AVG 0.300701 MAX 0.317177 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47533 LDB: =============== DONE WITH MIGRATION ================ 47533 Info: useSync: 1 useProxySync: 0 PRESSURE: 48078500 -634.759 242.908 128.32 242.908 133.055 313.137 128.32 313.137 -406.327 GPRESSURE: 48078500 -407.667 348.534 175.35 159.001 0.350872 267.348 325.523 145.509 -413.794 PRESSAVG: 48078500 47.6461 -20.695 28.841 -20.695 5.40631 -48.0402 28.841 -48.0402 6.91617 GPRESSAVG: 48078500 49.2658 -22.7681 30.7355 -19.7982 5.31044 -45.955 25.8844 -46.2305 6.6105 TIMING: 48078500 CPU: 47532.4, 0.00847253/step Wall: 47532.4, 0.00847253/step, 4.52221 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48078500 1839.3083 10313.8414 6870.9052 87.7369 -67760.3174 -794.6934 0.0000 0.0000 21970.8878 -27472.3313 310.5297 -49443.2191 -27292.9605 310.1393 -302.6769 -273.7036 310545.7385 19.9895 20.3956 PRESSURE: 48079000 534.921 294.36 250.982 294.36 555.13 130.307 250.982 130.307 371.756 GPRESSURE: 48079000 397.258 409.541 216.03 314.881 659.856 69.8198 99.4552 120.809 421.423 PRESSAVG: 48079000 -12.5463 -51.1085 4.44682 -51.1085 42.2887 8.13362 4.44682 8.13362 -6.16578 GPRESSAVG: 48079000 -14.4784 -52.0434 4.37331 -51.5209 43.7516 9.6122 5.69064 8.86351 -9.69998 TIMING: 48079000 CPU: 47536.6, 0.00840551/step Wall: 47536.6, 0.00840551/step, 4.48527 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48079000 1841.3695 10412.7965 6856.1606 89.3977 -68250.8604 -301.5543 0.0000 0.0000 21834.6998 -27517.9906 308.6048 -49352.6904 -27352.2754 309.2009 487.2692 492.8457 310654.6210 7.8589 6.5244 PRESSURE: 48079500 -312.476 -322.074 -428.743 -322.074 106.592 -160.189 -428.743 -160.189 -6.11611 GPRESSURE: 48079500 -244.479 -300.982 -410.276 -201.64 98.5491 -312.841 -298.457 118.221 37.5139 PRESSAVG: 48079500 -11.7237 -47.1627 -32.1453 -47.1627 51.8584 -25.9822 -32.1453 -25.9822 -10.3685 GPRESSAVG: 48079500 -11.2548 -49.9217 -31.7922 -46.6108 50.8683 -27.6828 -35.0429 -26.4629 -9.48351 TIMING: 48079500 CPU: 47540.8, 0.00837147/step Wall: 47540.8, 0.00837148/step, 4.46595 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48079500 1852.5497 10329.3876 6851.9820 77.5319 -68039.0780 -625.8440 0.0000 0.0000 22011.5723 -27541.8985 311.1047 -49553.4709 -27369.4287 308.5229 -70.6667 -36.1385 310728.3683 9.9221 10.0433 LDB: ============= START OF LOAD BALANCING ============== 47546.1 LDB: ============== END OF LOAD BALANCING =============== 47546.1 LDB: =============== DONE WITH MIGRATION ================ 47546.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47546.5 LDB: Largest compute 140 load 0.040871 is 13.6% of average load 0.299693 LDB: Average compute 0.010228 is 3.4% of average load 0.299693 LDB: TIME 47546.5 LOAD: AVG 0.299693 MAX 0.321787 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47546.5 LOAD: AVG 0.299693 MAX 0.321787 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47546.5 LOAD: AVG 0.299693 MAX 0.316084 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47546.5 LDB: =============== DONE WITH MIGRATION ================ 47546.5 Info: useSync: 1 useProxySync: 0 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 140.668 190.238 -57.3564 190.238 841.865 -130.379 -57.3564 -130.379 385.627 GPRESSURE: 48080000 250.487 219.356 -140.933 49.3881 650.725 -205.545 -27.5498 -95.2437 569.299 PRESSAVG: 48080000 -41.8307 -54.7332 8.46976 -54.7332 11.831 -11.1313 8.46976 -11.1313 10.4971 GPRESSAVG: 48080000 -41.3064 -54.3768 6.62323 -55.2863 11.9475 -10.4929 10.4644 -14.0235 10.8255 TIMING: 48080000 CPU: 47545, 0.00842623/step Wall: 47545, 0.00842623/step, 4.49399 hours remaining, 3875.628906 MB of memory 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 1885.1330 10451.2295 6940.0546 81.9194 -68033.5542 -427.4502 0.0000 0.0000 21763.4824 -27339.1855 307.5983 -49102.6680 -27171.8639 310.3293 456.0533 490.1702 310078.4224 -6.5009 -6.1778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48080000 PRESSURE: 48080500 -364.243 -80.5004 -73.0787 -80.5004 -570.615 192.55 -73.0787 192.55 423.213 GPRESSURE: 48080500 -237.479 -22.9135 -143.756 -52.0368 -556.89 125.389 60.203 129.373 362.617 PRESSAVG: 48080500 -11.8806 -51.6889 8.12202 -51.6889 24.1925 -29.8228 8.12202 -29.8228 -18.6963 GPRESSAVG: 48080500 -9.86957 -52.4129 8.70468 -51.8611 24.7586 -28.503 4.72062 -29.4836 -18.9615 TIMING: 48080500 CPU: 47549.2, 0.00838293/step Wall: 47549.2, 0.00838292/step, 4.46973 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48080500 1889.1640 10237.9603 6910.5360 76.5829 -67573.9812 -670.2729 0.0000 0.0000 21992.6209 -27137.3898 310.8368 -49130.0107 -26957.4586 309.9116 -170.5483 -143.9174 310376.3991 -2.1281 -1.3575 PRESSURE: 48081000 -213.177 -451.265 -60.932 -451.265 380.816 455.423 -60.932 455.423 -328.19 GPRESSURE: 48081000 -167.647 -251.879 4.19686 -170.985 337.257 505.423 -71.0246 196.94 -291.204 PRESSAVG: 48081000 -71.2909 -105.134 42.4477 -105.134 21.8223 51.9748 42.4477 51.9748 -24.259 GPRESSAVG: 48081000 -69.7409 -103.519 42.2872 -102.754 21.5474 50.9679 43.9105 51.4689 -25.847 TIMING: 48081000 CPU: 47553.4, 0.00843241/step Wall: 47553.4, 0.00843241/step, 4.49495 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48081000 1835.8993 10300.9210 6832.8461 77.2392 -67809.9606 -557.5464 0.0000 0.0000 21912.2848 -27408.3166 309.7014 -49320.6013 -27234.8821 310.3556 -53.5170 -40.5312 311109.2371 -24.5759 -24.6802 PRESSURE: 48081500 113.257 -521.996 -61.6441 -521.996 96.4011 199.581 -61.6441 199.581 246.891 GPRESSURE: 48081500 152.919 -494.543 -63.077 -546.157 46.1112 174.979 -182.811 -55.5245 261.187 PRESSAVG: 48081500 82.8256 -55.4848 61.1161 -55.4848 -65.531 38.2544 61.1161 38.2544 -7.64447 GPRESSAVG: 48081500 80.3532 -56.5613 60.2613 -60.5606 -63.906 38.3777 60.403 40.2912 -5.87487 TIMING: 48081500 CPU: 47557.6, 0.00841014/step Wall: 47557.6, 0.00841014/step, 4.4819 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48081500 1807.1379 10311.1704 6845.6713 87.2940 -67714.0515 -629.6835 0.0000 0.0000 22067.0537 -27225.4076 311.8889 -49292.4613 -27044.9231 310.5760 152.1830 153.4057 310108.4826 3.2167 3.5241 LDB: ============= START OF LOAD BALANCING ============== 47559.6 LDB: ============== END OF LOAD BALANCING =============== 47559.6 LDB: =============== DONE WITH MIGRATION ================ 47559.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47560 LDB: Largest compute 468 load 0.041993 is 14.0% of average load 0.300516 LDB: Average compute 0.010268 is 3.4% of average load 0.300516 LDB: TIME 47560 LOAD: AVG 0.300516 MAX 0.321477 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47560 LOAD: AVG 0.300516 MAX 0.321477 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47560 LOAD: AVG 0.300516 MAX 0.317015 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47560 LDB: =============== DONE WITH MIGRATION ================ 47560 Info: useSync: 1 useProxySync: 0 PRESSURE: 48082000 -36.1812 -342.221 45.2049 -342.221 36.944 73.538 45.2049 73.538 301.348 GPRESSURE: 48082000 -82.2666 -355.039 -44.4334 -352.134 50.0212 148.182 35.012 -32.9851 337.064 PRESSAVG: 48082000 33.3509 -31.9154 -40.0043 -31.9154 -23.4897 -18.769 -40.0043 -18.769 11.5736 GPRESSAVG: 48082000 33.1753 -31.0134 -38.6412 -31.7073 -23.5828 -17.2608 -40.5646 -18.55 11.3656 TIMING: 48082000 CPU: 47561.9, 0.00842583/step Wall: 47561.9, 0.00842583/step, 4.4891 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48082000 1899.2089 10228.3733 6896.2216 76.6318 -67765.9333 -726.0229 0.0000 0.0000 22132.8860 -27258.6345 312.8193 -49391.5205 -27082.6306 310.6423 100.7036 101.6061 310530.8258 7.1449 6.9860 PRESSURE: 48082500 -321.083 115.015 24.2008 115.015 280.8 -413.387 24.2008 -413.387 108.621 GPRESSURE: 48082500 -163.353 76.7665 235.118 185.185 170.439 -284.294 -118.658 -353.53 45.5864 PRESSAVG: 48082500 7.96334 -24.6938 33.3941 -24.6938 -25.3706 -113.235 33.3941 -113.235 -10.6632 GPRESSAVG: 48082500 8.11003 -25.6358 34.2741 -23.0536 -25.0144 -113.529 32.0063 -111.582 -9.88962 TIMING: 48082500 CPU: 47566, 0.00836262/step Wall: 47566, 0.00836262/step, 4.45426 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48082500 1828.3393 10298.5798 6837.5961 95.5316 -67712.6222 -658.0185 0.0000 0.0000 21873.3752 -27437.2188 309.1515 -49310.5940 -27260.8767 309.9560 22.7796 17.5572 311544.4157 -9.3568 -8.9313 PRESSURE: 48083000 -269.686 -278.597 23.1342 -278.597 -243.621 -90.4102 23.1342 -90.4102 120.091 GPRESSURE: 48083000 -272.28 -243.568 8.7026 -351.349 -308.206 -38.1863 -69.2323 -88.7271 270.613 PRESSAVG: 48083000 -33.0166 -21.3726 -54.8068 -21.3726 14.0067 -64.3082 -54.8068 -64.3082 -14.7593 GPRESSAVG: 48083000 -33.2936 -20.4216 -55.0433 -24.3579 15.3979 -64.1747 -54.578 -64.8566 -15.5784 TIMING: 48083000 CPU: 47570.2, 0.00839447/step Wall: 47570.2, 0.00839447/step, 4.47006 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48083000 1829.9183 10343.7172 6832.0365 81.3593 -67565.3518 -806.9574 0.0000 0.0000 21885.4734 -27399.8045 309.3225 -49285.2779 -27227.3142 309.5625 -131.0722 -103.2911 311502.4811 -11.2564 -11.1580 LDB: ============= START OF LOAD BALANCING ============== 47573 LDB: ============== END OF LOAD BALANCING =============== 47573 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47573 LDB: ============= START OF LOAD BALANCING ============== 47573.4 LDB: Largest compute 3258 load 0.043497 is 14.5% of average load 0.300246 LDB: Average compute 0.010246 is 3.4% of average load 0.300246 LDB: TIME 47573.4 LOAD: AVG 0.300246 MAX 0.329075 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47573.4 LOAD: AVG 0.300246 MAX 0.329075 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47573.4 LOAD: AVG 0.300246 MAX 0.316197 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47573.4 LDB: =============== DONE WITH MIGRATION ================ 47573.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48083500 -269.436 -286.665 25.2915 -286.665 193.9 -434.066 25.2915 -434.066 33.565 GPRESSURE: 48083500 -304.154 -51.0045 117.436 -298.517 270.472 -384.574 -20.6363 -411.167 0.0567132 PRESSAVG: 48083500 -38.7855 -7.53438 13.3612 -7.53438 -16.5695 -34.2209 13.3612 -34.2209 -0.567874 GPRESSAVG: 48083500 -37.209 -6.00279 14.4368 -7.30432 -16.2936 -33.5617 14.7287 -34.2999 -0.479055 TIMING: 48083500 CPU: 47574.5, 0.00846229/step Wall: 47574.5, 0.00846229/step, 4.50499 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48083500 1921.6235 10371.6450 6847.2518 81.8937 -67895.1527 -581.3590 0.0000 0.0000 22058.6675 -27195.4300 311.7703 -49254.0975 -27038.7516 310.5284 -13.9904 -11.2085 309971.8557 -18.6410 -17.9939 PRESSURE: 48084000 191.389 62.3246 -104.187 62.3246 207.946 -415.636 -104.187 -415.636 93.6722 GPRESSURE: 48084000 247.673 234.927 -156.938 229.913 166.828 -399.475 -25.6117 -226.543 137.66 PRESSAVG: 48084000 -59.6935 47.8929 41.3305 47.8929 91.0957 -0.641049 41.3305 -0.641049 16.1372 GPRESSAVG: 48084000 -59.8206 46.3549 42.1753 45.3766 92.6134 -0.278247 39.3869 -1.92346 16.2824 TIMING: 48084000 CPU: 47578.7, 0.00847134/step Wall: 47578.7, 0.00847134/step, 4.50864 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48084000 1845.8056 10384.2876 6834.1298 91.0749 -67775.5915 -679.1600 0.0000 0.0000 22103.4888 -27195.9648 312.4038 -49299.4536 -27022.9840 311.3124 164.3360 184.0537 309886.2936 15.8465 16.3584 PRESSURE: 48084500 594.582 -149.558 311.241 -149.558 614.603 212.85 311.241 212.85 53.8356 GPRESSURE: 48084500 544.179 -27.7811 419.393 -56.9749 713.348 99.8805 252.891 192.287 -15.3983 PRESSAVG: 48084500 -37.9389 26.9833 18.3847 26.9833 29.2518 82.94 18.3847 82.94 -15.7558 GPRESSAVG: 48084500 -38.9611 27.9551 19.8726 26.609 27.8246 84.6018 20.7137 85.0111 -15.339 TIMING: 48084500 CPU: 47582.9, 0.00844016/step Wall: 47582.9, 0.00844016/step, 4.49087 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48084500 1854.1834 10450.3864 6870.9914 94.1528 -67674.3368 -554.3482 0.0000 0.0000 21956.5695 -27002.4016 310.3273 -48958.9711 -26828.4468 310.2465 421.0069 414.0428 311456.1339 -8.1476 -8.8252 LDB: ============= START OF LOAD BALANCING ============== 47586.6 LDB: ============== END OF LOAD BALANCING =============== 47586.6 LDB: =============== DONE WITH MIGRATION ================ 47586.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47586.9 LDB: Largest compute 2942 load 0.041964 is 14.0% of average load 0.300304 LDB: Average compute 0.010227 is 3.4% of average load 0.300304 LDB: TIME 47586.9 LOAD: AVG 0.300304 MAX 0.328794 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47586.9 LOAD: AVG 0.300304 MAX 0.328794 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47586.9 LOAD: AVG 0.300304 MAX 0.316612 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47586.9 LDB: =============== DONE WITH MIGRATION ================ 47586.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48085000 271.842 -44.5874 -159.137 -44.5874 -298.91 88.5839 -159.137 88.5839 -18.2016 GPRESSURE: 48085000 268.554 128.978 -108.729 18.7277 -371.583 77.7975 -271.298 -103.802 129.689 PRESSAVG: 48085000 87.7286 -48.5209 14.2953 -48.5209 -2.77507 104.498 14.2953 104.498 -2.32985 GPRESSAVG: 48085000 88.6308 -50.5086 14.1705 -50.1522 -2.21679 101.903 15.4592 103.508 -3.2638 TIMING: 48085000 CPU: 47587.1, 0.00843151/step Wall: 47587.1, 0.00843151/step, 4.48509 hours remaining, 3875.628906 MB of memory 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 1860.7558 10355.5216 6867.2500 96.7024 -67833.6381 -479.2442 0.0000 0.0000 22018.1675 -27114.4851 311.1979 -49132.6526 -26944.6967 311.1536 -15.0897 8.8867 310809.4980 27.5412 27.7167 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48085000 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: 48085500 -46.167 -173.75 451.475 -173.75 -132.936 -27.8003 451.475 -27.8003 -261.848 GPRESSURE: 48085500 -119.354 -170.843 448.538 -115.576 -112.645 38.56 204.584 -131.884 -70.093 PRESSAVG: 48085500 -40.2511 -4.65679 -26.5257 -4.65679 -37.337 9.31668 -26.5257 9.31668 -2.09385 GPRESSAVG: 48085500 -41.29 -3.88854 -25.3333 -4.89296 -37.3699 10.5424 -28.4899 7.83917 -2.25755 TIMING: 48085500 CPU: 47591.4, 0.00842636/step Wall: 47591.4, 0.00842636/step, 4.48119 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48085500 1873.3558 10375.2262 6863.5984 85.3720 -67657.6307 -695.7537 0.0000 0.0000 22096.1194 -27059.7127 312.2997 -49155.8321 -26890.1520 311.6317 -146.9837 -100.6973 311543.6010 -26.5607 -26.9725 PRESSURE: 48086000 76.9852 -107.527 212.815 -107.527 281.083 19.1485 212.815 19.1485 -250.248 GPRESSURE: 48086000 213.007 -167.443 184.936 -342.896 218.497 -131.27 156.596 -60.387 -247.76 PRESSAVG: 48086000 -74.8435 2.55956 2.47944 2.55956 65.2376 50.3974 2.47944 50.3974 -38.3898 GPRESSAVG: 48086000 -74.9444 2.39202 3.32925 2.07066 63.1839 51.1556 3.02141 49.6216 -38.6074 TIMING: 48086000 CPU: 47595.6, 0.00845137/step Wall: 47595.6, 0.00845137/step, 4.49331 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48086000 1861.7111 10447.8523 6869.1299 81.5184 -67749.5886 -537.4301 0.0000 0.0000 21911.2280 -27115.5791 309.6865 -49026.8071 -26939.5797 311.4493 35.9402 61.2479 311341.7639 -15.9986 -16.7893 LDB: ============= START OF LOAD BALANCING ============== 47600.1 LDB: ============== END OF LOAD BALANCING =============== 47600.1 LDB: =============== DONE WITH MIGRATION ================ 47600.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47600.4 LDB: Largest compute 98 load 0.040990 is 13.7% of average load 0.298822 LDB: Average compute 0.010219 is 3.4% of average load 0.298822 LDB: TIME 47600.4 LOAD: AVG 0.298822 MAX 0.327154 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47600.4 LOAD: AVG 0.298822 MAX 0.327154 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47600.4 LOAD: AVG 0.298822 MAX 0.315098 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47600.4 LDB: =============== DONE WITH MIGRATION ================ 47600.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48086500 -183.04 -151.889 -85.7124 -151.889 -221.713 111.519 -85.7124 111.519 -391.304 GPRESSURE: 48086500 -241.007 -156.567 -6.4937 -263.391 -146.263 246.144 88.0149 -195.875 -383.878 PRESSAVG: 48086500 33.778 49.4097 -38.4403 49.4097 -49.7254 57.8304 -38.4403 57.8304 -42.0591 GPRESSAVG: 48086500 32.4293 49.4495 -37.5579 50.4984 -47.0051 57.9555 -36.2955 55.4225 -43.4133 TIMING: 48086500 CPU: 47599.8, 0.00845668/step Wall: 47599.8, 0.00845668/step, 4.49496 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48086500 1891.5731 10472.9783 6848.4053 78.3350 -67986.7222 -566.7821 0.0000 0.0000 22090.6374 -27171.5751 312.2222 -49262.2125 -26992.4030 311.1414 -265.3522 -257.0491 311055.3298 -19.3355 -19.3297 PRESSURE: 48087000 -62.5912 59.8243 -145.417 59.8243 -274.057 -61.0845 -145.417 -61.0845 -35.2977 GPRESSURE: 48087000 -23.075 -102.128 -138.052 228.51 -173.981 8.83469 -248.582 -111.489 -95.4032 PRESSAVG: 48087000 97.3094 -63.8498 4.55333 -63.8498 -96.2035 25.0153 4.55333 25.0153 7.66349 GPRESSAVG: 48087000 99.5294 -62.0189 4.36633 -66.3623 -96.4189 26.2444 3.15056 24.0253 8.71078 TIMING: 48087000 CPU: 47604, 0.00838704/step Wall: 47604, 0.00838704/step, 4.45678 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48087000 1900.9570 10447.0842 6907.1139 81.7631 -67697.7827 -829.9946 0.0000 0.0000 21866.5747 -27324.2845 309.0553 -49190.8592 -27161.4311 311.1803 -123.9819 -97.4863 311106.0969 2.9232 3.9404 PRESSURE: 48087500 147.172 38.3849 -264.731 38.3849 61.6874 -111.956 -264.731 -111.956 144.214 GPRESSURE: 48087500 160.584 -124.459 -367.701 -172.173 54.0288 -194.011 -180.536 -91.206 157.741 PRESSAVG: 48087500 55.4286 -41.4242 -76.6031 -41.4242 -38.3289 -28.7596 -76.6031 -28.7596 -30.7825 GPRESSAVG: 48087500 53.4649 -40.3151 -77.7219 -42.6381 -38.5321 -29.3272 -74.843 -29.9071 -29.2146 TIMING: 48087500 CPU: 47608.2, 0.00847042/step Wall: 47608.2, 0.00847041/step, 4.49991 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48087500 1870.4156 10484.8079 6853.1365 73.6778 -68076.4895 -550.6008 0.0000 0.0000 21850.1571 -27494.8955 308.8233 -49345.0526 -27316.0575 310.2468 117.6912 124.1181 309314.9967 -4.5609 -4.7606 LDB: ============= START OF LOAD BALANCING ============== 47613.6 LDB: ============== END OF LOAD BALANCING =============== 47613.6 LDB: =============== DONE WITH MIGRATION ================ 47613.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47613.9 LDB: Largest compute 3089 load 0.042168 is 14.1% of average load 0.300031 LDB: Average compute 0.010264 is 3.4% of average load 0.300031 LDB: TIME 47613.9 LOAD: AVG 0.300031 MAX 0.327591 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47613.9 LOAD: AVG 0.300031 MAX 0.327591 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47613.9 LOAD: AVG 0.300031 MAX 0.316528 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47613.9 LDB: =============== DONE WITH MIGRATION ================ 47613.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48088000 -358.33 320.504 162.076 320.504 109.008 -36.5084 162.076 -36.5084 321.498 GPRESSURE: 48088000 -286.008 375.435 243.434 328.288 -0.631002 158.664 234.282 10.0628 361.105 PRESSAVG: 48088000 -14.2982 28.1543 14.8353 28.1543 -5.67861 -24.7422 14.8353 -24.7422 10.6689 GPRESSAVG: 48088000 -14.0987 29.1763 16.8523 26.8507 -5.68359 -23.2845 15.3875 -23.4709 10.6155 TIMING: 48088000 CPU: 47612.4, 0.00842692/step Wall: 47612.4, 0.00842692/step, 4.47563 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48088000 1916.2135 10464.0536 6879.0541 79.0814 -68036.4362 -592.3804 0.0000 0.0000 22035.9023 -27254.5116 311.4486 -49290.4139 -27076.3684 309.4986 24.0588 24.8220 309507.3086 -3.1026 -3.0556 PRESSURE: 48088500 -169.653 258.259 -59.284 258.259 -158.837 48.8241 -59.284 48.8241 163.201 GPRESSURE: 48088500 -106.684 381.501 -125.216 484.072 -81.643 -65.2731 -46.4254 -224.39 75.574 PRESSAVG: 48088500 7.06064 -14.8895 46.8871 -14.8895 -4.60253 12.4301 46.8871 12.4301 5.92974 GPRESSAVG: 48088500 7.19036 -11.9422 46.2157 -14.3081 -3.92155 12.968 45.4131 11.2325 5.76647 TIMING: 48088500 CPU: 47616.7, 0.00841292/step Wall: 47616.7, 0.00841292/step, 4.46702 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48088500 1845.0609 10289.8196 6892.1878 77.1883 -67984.3325 -527.3635 0.0000 0.0000 21918.9263 -27488.5131 309.7953 -49407.4394 -27307.9532 309.7099 -55.0966 -37.5842 310622.7544 2.7960 3.0118 PRESSURE: 48089000 -174.53 -150.895 -112.552 -150.895 -302.354 -144.108 -112.552 -144.108 220.133 GPRESSURE: 48089000 -178.281 -3.96071 38.5849 -376.194 -16.5686 74.7607 -132.708 -321.557 15.9941 PRESSAVG: 48089000 -24.5814 79.1109 -28.1507 79.1109 -20.7009 11.4573 -28.1507 11.4573 5.36731 GPRESSAVG: 48089000 -24.902 79.2383 -28.9978 80.1089 -19.7901 12.1 -28.5133 9.65404 3.81138 TIMING: 48089000 CPU: 47620.9, 0.00841324/step Wall: 47620.9, 0.00841324/step, 4.46603 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48089000 1907.7927 10346.7586 6805.3469 86.5004 -68075.0544 -466.3425 0.0000 0.0000 21794.2926 -27600.7057 308.0337 -49394.9983 -27434.0586 309.0810 -85.5836 -59.6187 310484.0035 -13.3050 -13.6269 PRESSURE: 48089500 -667.959 228.216 -73.5946 228.216 -258.164 174.556 -73.5946 174.556 -499.344 GPRESSURE: 48089500 -581.859 216.669 -68.5276 207.064 -294.062 125.483 -81.9377 89.5254 -528.991 PRESSAVG: 48089500 -8.44957 5.98876 33.9052 5.98876 3.57954 0.30328 33.9052 0.30328 13.9984 GPRESSAVG: 48089500 -9.99502 7.04749 33.1608 4.99089 3.64452 0.158747 32.7845 0.27177 16.0508 TIMING: 48089500 CPU: 47625.1, 0.0084623/step Wall: 47625.1, 0.0084623/step, 4.49089 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48089500 1886.5068 10254.7623 6795.9844 92.8331 -67864.9687 -693.7346 0.0000 0.0000 22003.3328 -27525.2838 310.9882 -49528.6166 -27356.1742 308.8591 -475.1558 -468.3039 312161.4944 3.0428 3.2334 LDB: ============= START OF LOAD BALANCING ============== 47627.1 LDB: ============== END OF LOAD BALANCING =============== 47627.1 LDB: =============== DONE WITH MIGRATION ================ 47627.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47627.4 LDB: Largest compute 468 load 0.041708 is 14.0% of average load 0.298531 LDB: Average compute 0.010222 is 3.4% of average load 0.298531 LDB: TIME 47627.4 LOAD: AVG 0.298531 MAX 0.321485 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47627.4 LOAD: AVG 0.298531 MAX 0.321485 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47627.4 LOAD: AVG 0.298531 MAX 0.314391 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47627.4 LDB: =============== DONE WITH MIGRATION ================ 47627.4 Info: useSync: 1 useProxySync: 0 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 539.745 -143.862 -40.3492 -143.862 -18.8869 -415.644 -40.3492 -415.644 -359.054 GPRESSURE: 48090000 516.506 -115.064 -122.007 -252.95 157.105 -224.995 124.075 -286.072 -422.868 PRESSAVG: 48090000 9.66703 21.7559 40.4296 21.7559 -8.7339 -4.84621 40.4296 -4.84621 15.6505 GPRESSAVG: 48090000 9.67774 21.3194 40.0529 23.4761 -8.11587 -4.19172 40.7409 -5.50059 16.4314 TIMING: 48090000 CPU: 47629.4, 0.00856101/step Wall: 47629.4, 0.00856101/step, 4.54209 hours remaining, 3875.628906 MB of memory 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 1804.2777 10374.3540 6850.2352 85.7662 -67628.1185 -686.6652 0.0000 0.0000 21911.8195 -27288.3310 309.6948 -49200.1505 -27117.2225 309.7488 53.9347 83.5811 312051.7518 5.5279 5.9977 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48090000 PRESSURE: 48090500 -34.6907 81.4695 430.927 81.4695 -333.633 253.309 430.927 253.309 3.62045 GPRESSURE: 48090500 39.6427 -105.141 572.256 117.478 -305.632 82.3012 423.882 320.31 26.017 PRESSAVG: 48090500 -46.5751 16.1418 31.8733 16.1418 54.5131 -36.6246 31.8733 -36.6246 -8.09332 GPRESSAVG: 48090500 -46.8126 15.5054 31.3 14.8508 55.0996 -36.6675 33.6485 -38.0767 -8.33162 TIMING: 48090500 CPU: 47633.6, 0.00841509/step Wall: 47633.6, 0.00841509/step, 4.4635 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48090500 1882.6674 10478.2083 6852.1229 91.1593 -67805.8313 -490.4870 0.0000 0.0000 21970.9488 -27021.2117 310.5305 -48992.1605 -26854.1271 310.4639 -121.5677 -79.9909 311242.5554 -0.0518 -0.0149 PRESSURE: 48091000 -443.416 -31.3909 312.057 -31.3909 431.634 6.04781 312.057 6.04781 1.94688 GPRESSURE: 48091000 -247.701 -31.9563 317.384 99.0097 218.238 -26.6564 135.189 -57.1526 128.903 PRESSAVG: 48091000 -44.4284 -21.1121 22.2622 -21.1121 24.1752 9.94633 22.2622 9.94633 -10.1055 GPRESSAVG: 48091000 -41.9853 -22.9501 22.6425 -20.5533 24.7904 9.13958 20.7764 10.9342 -9.54877 TIMING: 48091000 CPU: 47637.8, 0.0083843/step Wall: 47637.8, 0.0083843/step, 4.44601 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48091000 1922.9102 10509.0398 6855.3535 81.4506 -67666.8496 -574.9070 0.0000 0.0000 21966.6958 -26906.3067 310.4704 -48873.0025 -26734.2238 311.0356 -3.2783 33.1467 310414.5127 -10.1195 -8.9146 LDB: ============= START OF LOAD BALANCING ============== 47640.6 LDB: ============== END OF LOAD BALANCING =============== 47640.6 LDB: =============== DONE WITH MIGRATION ================ 47640.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47640.9 LDB: Largest compute 140 load 0.042459 is 14.2% of average load 0.299934 LDB: Average compute 0.010246 is 3.4% of average load 0.299934 LDB: TIME 47640.9 LOAD: AVG 0.299934 MAX 0.328878 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47640.9 LOAD: AVG 0.299934 MAX 0.328878 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47640.9 LOAD: AVG 0.299934 MAX 0.316211 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47640.9 LDB: =============== DONE WITH MIGRATION ================ 47640.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48091500 -133.7 -37.5366 -20.9305 -37.5366 93.7764 57.421 -20.9305 57.421 -307.626 GPRESSURE: 48091500 -291.511 -137.017 -80.3758 -154.85 153.687 96.8187 44.1727 -93.7505 -137.579 PRESSAVG: 48091500 -12.7893 -9.06946 -17.1046 -9.06946 -46.9962 -24.9782 -17.1046 -24.9782 -9.05033 GPRESSAVG: 48091500 -13.1135 -9.95694 -18.1705 -7.53544 -46.5099 -27.3101 -16.3381 -26.5013 -11.1255 TIMING: 48091500 CPU: 47642, 0.0084627/step Wall: 47642, 0.0084627/step, 4.48641 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48091500 1883.1724 10365.1603 6871.4805 88.0925 -67691.6293 -734.9096 0.0000 0.0000 21963.2132 -27255.4200 310.4212 -49218.6332 -27075.7780 310.5140 -115.8500 -91.8007 310803.1542 -22.9453 -23.5830 PRESSURE: 48092000 230.037 477.066 92.7496 477.066 103.964 -62.8492 92.7496 -62.8492 630.7 GPRESSURE: 48092000 285.282 394.326 181.802 415.742 164.725 -6.99004 -59.3951 -86.9017 583.849 PRESSAVG: 48092000 -56.3838 -17.6226 -40.0032 -17.6226 37.1506 -75.2918 -40.0032 -75.2918 -7.9027 GPRESSAVG: 48092000 -54.5853 -17.9832 -39.327 -19.546 36.0527 -72.9639 -37.8803 -77.2313 -7.59477 TIMING: 48092000 CPU: 47646.2, 0.00838888/step Wall: 47646.2, 0.00838889/step, 4.44611 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48092000 1843.2331 10441.4066 6832.0453 83.2942 -67683.2285 -685.3698 0.0000 0.0000 21952.5681 -27216.0510 310.2707 -49168.6190 -27042.4271 310.1681 321.5669 344.6186 309457.7620 -9.0453 -8.7092 PRESSURE: 48092500 77.384 57.2171 -133.876 57.2171 55.1363 -61.2052 -133.876 -61.2052 -54.7428 GPRESSURE: 48092500 184.279 -98.0676 -24.8336 178.816 21.7764 -33.2991 205.384 -175.185 -73.9907 PRESSAVG: 48092500 4.20171 -40.4829 -57.0392 -40.4829 -51.5935 12.1783 -57.0392 12.1783 -2.18964 GPRESSAVG: 48092500 3.98282 -41.273 -56.6465 -40.9518 -52.2544 11.4276 -57.153 13.7232 -1.58579 TIMING: 48092500 CPU: 47650.4, 0.00840848/step Wall: 47650.4, 0.00840848/step, 4.45533 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48092500 1922.0584 10340.5872 6782.1053 70.5908 -67960.0555 -655.4628 0.0000 0.0000 22105.7211 -27394.4555 312.4354 -49500.1766 -27222.1275 310.9208 25.9258 44.0217 310805.9931 -16.5272 -16.6191 LDB: ============= START OF LOAD BALANCING ============== 47654.1 LDB: ============== END OF LOAD BALANCING =============== 47654.1 LDB: =============== DONE WITH MIGRATION ================ 47654.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47654.4 LDB: Largest compute 1260 load 0.041833 is 13.9% of average load 0.299976 LDB: Average compute 0.010259 is 3.4% of average load 0.299976 LDB: TIME 47654.4 LOAD: AVG 0.299976 MAX 0.335814 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47654.4 LOAD: AVG 0.299976 MAX 0.335814 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47654.4 LOAD: AVG 0.299976 MAX 0.316399 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47654.4 LDB: =============== DONE WITH MIGRATION ================ 47654.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48093000 85.2494 443.252 -159.15 443.252 -51.0381 -347.462 -159.15 -347.462 197.252 GPRESSURE: 48093000 46.6872 317.488 67.3068 318.732 81.5202 -289.724 -46.0844 -267.918 156.268 PRESSAVG: 48093000 7.87321 -55.3338 -30.6779 -55.3338 -1.50213 11.034 -30.6779 11.034 13.1608 GPRESSAVG: 48093000 8.26328 -53.6752 -33.5415 -57.1454 -0.435538 13.019 -30.668 10.3326 12.3117 TIMING: 48093000 CPU: 47654.6, 0.00844668/step Wall: 47654.6, 0.00844668/step, 4.47439 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48093000 1836.5177 10364.1038 6878.9141 82.9738 -68289.1816 -440.3283 0.0000 0.0000 21637.8492 -27929.1513 305.8226 -49567.0004 -27759.6321 308.9447 77.1546 94.8251 309580.0921 6.5106 6.7131 PRESSURE: 48093500 121.377 152.748 -562.077 152.748 -108.074 -85.92 -562.077 -85.92 -115.835 GPRESSURE: 48093500 116.409 206.364 -365.679 146.356 36.5542 62.2234 -533.921 -27.2548 -213.456 PRESSAVG: 48093500 -11.4897 -23.3315 -62.5044 -23.3315 -40.4207 -59.9546 -62.5044 -59.9546 4.44537 GPRESSAVG: 48093500 -9.47311 -22.3677 -62.381 -23.761 -39.3775 -61.1734 -61.2706 -59.4965 5.78655 TIMING: 48093500 CPU: 47658.8, 0.00837254/step Wall: 47658.8, 0.00837254/step, 4.43396 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48093500 1854.1714 10360.7093 6870.1808 84.8812 -67828.8157 -788.1957 0.0000 0.0000 21764.1103 -27682.9585 307.6071 -49447.0688 -27504.5251 307.3127 -34.1772 -20.1642 309534.8290 -15.8217 -14.3547 PRESSURE: 48094000 1198.33 -461.794 -126.825 -461.794 194.333 -113.948 -126.825 -113.948 167.951 GPRESSURE: 48094000 1092.44 -492.444 -263.232 -435.373 376.903 -59.0367 35.7092 -436.232 165.228 PRESSAVG: 48094000 13.9017 -75.0773 -73.0821 -75.0773 68.6817 -50.2637 -73.0821 -50.2637 14.9472 GPRESSAVG: 48094000 13.2003 -76.178 -72.3548 -75.4319 68.476 -49.8684 -72.1458 -48.632 14.0276 TIMING: 48094000 CPU: 47663, 0.00839119/step Wall: 47663, 0.00839119/step, 4.44267 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48094000 1884.2797 10320.4820 6827.1857 79.4147 -68220.9445 -277.0830 0.0000 0.0000 21944.6956 -27441.9697 310.1595 -49386.6654 -27274.0682 307.7360 520.2040 544.8557 309647.4724 32.5102 31.9013 LDB: ============= START OF LOAD BALANCING ============== 47667.5 LDB: ============== END OF LOAD BALANCING =============== 47667.5 LDB: =============== DONE WITH MIGRATION ================ 47667.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47667.8 LDB: Largest compute 1150 load 0.044293 is 14.8% of average load 0.299805 LDB: Average compute 0.010255 is 3.4% of average load 0.299805 LDB: TIME 47667.8 LOAD: AVG 0.299805 MAX 0.319911 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47667.8 LOAD: AVG 0.299805 MAX 0.319911 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47667.8 LOAD: AVG 0.299805 MAX 0.315655 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47667.8 LDB: =============== DONE WITH MIGRATION ================ 47667.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48094500 221.705 199.003 -188.937 199.003 -288.496 232.266 -188.937 232.266 425.333 GPRESSURE: 48094500 136.179 193.001 -36.0697 131.013 -274.622 90.7995 -227.629 358.571 558.799 PRESSAVG: 48094500 31.9548 -25.9943 -1.16024 -25.9943 -49.015 14.3525 -1.16024 14.3525 32.9672 GPRESSAVG: 48094500 32.7399 -27.947 -2.09999 -25.3854 -49.2464 14.2929 -0.64383 13.3795 33.0705 TIMING: 48094500 CPU: 47667.2, 0.008396/step Wall: 47667.2, 0.008396/step, 4.44405 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48094500 1841.7777 10288.5135 6851.1846 86.9347 -67961.2560 -673.6985 0.0000 0.0000 22023.4078 -27543.1363 311.2720 -49566.5441 -27366.4503 308.9520 119.5142 140.1185 310464.6834 5.3023 5.5213 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 124.417 114.728 449.423 114.728 -216.04 329.706 449.423 329.706 268.959 GPRESSURE: 48095000 198.896 7.64962 492.386 80.9891 -223.185 324.251 209.086 158.114 254.271 PRESSAVG: 48095000 66.2 -9.6768 56.7577 -9.6768 -46.9155 38.3568 56.7577 38.3568 1.21828 GPRESSAVG: 48095000 64.2099 -7.49535 55.8333 -12.1796 -47.2788 38.0672 57.2767 38.3629 1.90794 TIMING: 48095000 CPU: 47671.4, 0.00840106/step Wall: 47671.4, 0.00840106/step, 4.44556 hours remaining, 3875.628906 MB of memory 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 1895.1663 10302.1291 6852.6651 80.3133 -67703.8144 -584.3030 0.0000 0.0000 21820.3249 -27337.5186 308.4017 -49157.8436 -27165.8825 309.3524 59.1118 76.6607 310677.2833 6.8342 6.2797 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48095000 PRESSURE: 48095500 -363.738 -232.726 -35.27 -232.726 -68.0613 -104.961 -35.27 -104.961 211.569 GPRESSURE: 48095500 -241.852 -163.01 -98.7414 -127.949 107.404 -154.375 -3.10423 -135.529 69.24 PRESSAVG: 48095500 -7.57128 22.9211 44.092 22.9211 8.2837 27.7944 44.092 27.7944 2.90235 GPRESSAVG: 48095500 -8.05725 22.5522 42.9354 22.4757 7.29654 28.9124 43.0577 29.61 3.85455 TIMING: 48095500 CPU: 47675.6, 0.00843867/step Wall: 47675.6, 0.00843867/step, 4.46429 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48095500 1907.6790 10304.7051 6906.4554 74.6940 -67755.1578 -649.0749 0.0000 0.0000 21792.4855 -27418.2137 308.0082 -49210.6992 -27248.7133 308.7967 -73.4102 -21.7359 309749.4484 1.2049 1.0313 LDB: ============= START OF LOAD BALANCING ============== 47681 LDB: ============== END OF LOAD BALANCING =============== 47681 LDB: =============== DONE WITH MIGRATION ================ 47681 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47681.3 LDB: Largest compute 1150 load 0.043340 is 14.5% of average load 0.298847 LDB: Average compute 0.010227 is 3.4% of average load 0.298847 LDB: TIME 47681.3 LOAD: AVG 0.298847 MAX 0.32058 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47681.3 LOAD: AVG 0.298847 MAX 0.32058 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47681.3 LOAD: AVG 0.298847 MAX 0.315023 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47681.3 LDB: =============== DONE WITH MIGRATION ================ 47681.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48096000 -18.0226 -551.671 -197.885 -551.671 798.611 -18.5676 -197.885 -18.5676 510.714 GPRESSURE: 48096000 48.1176 -395.939 -208.247 -358.612 844.318 -7.53336 -308.434 14.3595 478.062 PRESSAVG: 48096000 41.9407 51.4804 -0.709858 51.4804 -14.5764 33.3775 -0.709858 33.3775 14.7678 GPRESSAVG: 48096000 41.9269 51.5538 0.475125 53.6979 -16.0617 32.7628 -3.34953 36.04 14.783 TIMING: 48096000 CPU: 47679.8, 0.00841562/step Wall: 47679.8, 0.00841562/step, 4.45093 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48096000 1842.0394 10311.6872 6853.7692 83.9835 -67951.7534 -529.7023 0.0000 0.0000 21943.6973 -27446.2792 310.1454 -49389.9765 -27282.6892 309.2169 430.4341 456.8324 311517.1705 14.0440 13.5494 PRESSURE: 48096500 293.587 -149.353 -114.677 -149.353 353.401 166.275 -114.677 166.275 -19.2016 GPRESSURE: 48096500 278.083 -57.2894 -134.151 -114.608 301.942 333.385 -98.738 128.663 31.0822 PRESSAVG: 48096500 -38.8624 57.7553 -17.4191 57.7553 37.8411 1.28016 -17.4191 1.28016 5.80411 GPRESSAVG: 48096500 -38.7687 57.8603 -17.1028 55.3192 38.448 0.957383 -17.2532 0.143605 4.55709 TIMING: 48096500 CPU: 47684, 0.00835686/step Wall: 47684, 0.00835686/step, 4.41869 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48096500 1923.5762 10452.3021 6936.3534 92.9166 -68007.3615 -585.0062 0.0000 0.0000 21994.4590 -27192.7603 310.8628 -49187.2194 -27029.4233 308.8395 209.2623 203.7025 310141.0931 1.5943 1.4121 PRESSURE: 48097000 57.4611 32.9414 179.929 32.9414 -121.99 196.046 179.929 196.046 -100.573 GPRESSURE: 48097000 18.9548 -72.6094 301.591 13.6036 -28.7773 184.22 67.5507 183.492 -69.1672 PRESSAVG: 48097000 24.5079 11.6846 15.9744 11.6846 7.38905 -56.9582 15.9744 -56.9582 -25.3315 GPRESSAVG: 48097000 24.1465 12.196 17.8479 12.3756 7.87392 -57.8315 14.2042 -58.0943 -23.1899 TIMING: 48097000 CPU: 47688.2, 0.00840911/step Wall: 47688.2, 0.00840911/step, 4.44515 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48097000 1880.9533 10297.2557 6895.0050 80.7639 -67899.7715 -501.1917 0.0000 0.0000 21866.7709 -27380.2145 309.0581 -49246.9854 -27208.2277 309.6616 -55.0339 -26.3299 310743.6128 2.1885 2.9435 PRESSURE: 48097500 260.429 184.16 -781.062 184.16 -173.452 263.245 -781.062 263.245 51.0868 GPRESSURE: 48097500 192.103 91.0518 -877.997 51.0809 62.382 129.23 -697.611 254.819 -61.0226 PRESSAVG: 48097500 -2.23632 -62.7601 25.304 -62.7601 2.96183 -27.2327 25.304 -27.2327 -21.7902 GPRESSAVG: 48097500 -2.58323 -63.4231 26.9195 -64.7706 4.34046 -25.9958 22.566 -26.7253 -20.1484 TIMING: 48097500 CPU: 47692.4, 0.00844088/step Wall: 47692.4, 0.00844088/step, 4.46077 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48097500 1831.6397 10288.8303 6856.0386 84.8827 -67831.8713 -760.1082 0.0000 0.0000 21841.1242 -27689.4640 308.6956 -49530.5882 -27513.7824 308.9136 46.0211 64.4876 310482.9946 -7.0216 -6.1304 LDB: ============= START OF LOAD BALANCING ============== 47694.4 LDB: ============== END OF LOAD BALANCING =============== 47694.4 LDB: =============== DONE WITH MIGRATION ================ 47694.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47694.7 LDB: Largest compute 1150 load 0.043339 is 14.4% of average load 0.301249 LDB: Average compute 0.010269 is 3.4% of average load 0.301249 LDB: TIME 47694.8 LOAD: AVG 0.301249 MAX 0.332781 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47694.8 LOAD: AVG 0.301249 MAX 0.332781 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47694.8 LOAD: AVG 0.301249 MAX 0.317508 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47694.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47694.8 PRESSURE: 48098000 34.082 -25.6025 -245.952 -25.6025 234.429 35.0342 -245.952 35.0342 801.218 GPRESSURE: 48098000 2.5466 237.357 -218.3 141.133 171.177 27.7797 -246.023 -14.5549 874.4 PRESSAVG: 48098000 -12.6578 -48.73 37.7678 -48.73 -18.0248 -18.2604 37.7678 -18.2604 -34.5329 GPRESSAVG: 48098000 -12.0645 -47.1693 35.7134 -47.6691 -18.5177 -18.9133 40.0408 -19.8503 -34.9862 TIMING: 48098000 CPU: 47696.7, 0.00844301/step Wall: 47696.7, 0.00844301/step, 4.46072 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48098000 1830.7435 10392.8341 6825.7789 96.5603 -67783.5727 -699.5076 0.0000 0.0000 22052.1450 -27285.0186 311.6781 -49337.1636 -27097.9662 308.6051 356.5765 349.3744 311767.1412 -21.7385 -21.8561 PRESSURE: 48098500 906.064 72.2466 -149.168 72.2466 -160.591 -184.356 -149.168 -184.356 572.284 GPRESSURE: 48098500 768.091 -151.792 50.9025 75.1826 -7.26622 -205.197 -57.7329 -173.131 535.443 PRESSAVG: 48098500 21.3875 73.3536 35.5099 73.3536 8.85271 -1.42758 35.5099 -1.42758 -19.3621 GPRESSAVG: 48098500 20.4083 71.2187 39.2054 75.0354 8.30459 -1.62767 34.807 0.138709 -18.6868 TIMING: 48098500 CPU: 47700.9, 0.00839929/step Wall: 47700.9, 0.00839929/step, 4.43646 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48098500 1901.3396 10341.4551 6876.4736 78.3087 -67791.4173 -576.9912 0.0000 0.0000 21922.9763 -27247.8553 309.8525 -49170.8316 -27077.1572 310.2609 439.2524 432.0892 310119.5778 3.6260 3.3420 PRESSURE: 48099000 268.221 167.479 -270.642 167.479 -24.8574 326.493 -270.642 326.493 -20.3613 GPRESSURE: 48099000 203.433 140.157 -313.56 -38.8162 181.239 257.404 -432.463 448.3 -46.8238 PRESSAVG: 48099000 8.91892 20.1265 3.51852 20.1265 47.3262 9.41065 3.51852 9.41065 30.8354 GPRESSAVG: 48099000 10.2594 20.2173 6.00191 21.1075 47.5634 10.7697 0.445529 10.9873 30.3091 TIMING: 48099000 CPU: 47705.1, 0.00839608/step Wall: 47705.1, 0.00839608/step, 4.4336 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48099000 1854.8238 10360.6868 6950.9461 83.2064 -67926.5513 -594.2614 0.0000 0.0000 21943.6589 -27327.4907 310.1448 -49271.1496 -27144.3028 311.2709 74.3340 112.6160 309667.1312 29.0269 29.3773 LDB: ============= START OF LOAD BALANCING ============== 47707.9 LDB: ============== END OF LOAD BALANCING =============== 47707.9 LDB: =============== DONE WITH MIGRATION ================ 47707.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47708.2 LDB: Largest compute 3237 load 0.043326 is 14.5% of average load 0.299752 LDB: Average compute 0.010234 is 3.4% of average load 0.299752 LDB: TIME 47708.2 LOAD: AVG 0.299752 MAX 0.323502 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47708.2 LOAD: AVG 0.299752 MAX 0.323502 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47708.2 LOAD: AVG 0.299752 MAX 0.315719 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47708.2 LDB: =============== DONE WITH MIGRATION ================ 47708.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48099500 226.902 213.135 163.896 213.135 -548.285 166.755 163.896 166.755 818.413 GPRESSURE: 48099500 110.152 191.229 -43.2653 211.626 -351.888 123.274 -0.196837 246.778 788.494 PRESSAVG: 48099500 -7.68713 -12.1046 16.7212 -12.1046 7.06268 28.3346 16.7212 28.3346 2.0967 GPRESSAVG: 48099500 -9.53201 -12.017 15.5313 -13.3423 5.77702 27.7415 19.8434 27.8734 3.9445 TIMING: 48099500 CPU: 47709.3, 0.00846438/step Wall: 47709.3, 0.00846438/step, 4.46849 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48099500 1870.0053 10326.1656 6885.5524 91.8347 -67729.0590 -595.3735 0.0000 0.0000 21823.0500 -27327.8246 308.4402 -49150.8746 -27166.4921 310.2226 165.6766 182.2524 310265.4407 0.4907 0.0632 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 -146.579 221.182 44.9383 221.182 -235.164 13.7577 44.9383 13.7577 -363.78 GPRESSURE: 48100000 -223.397 -26.5676 313.992 95.3166 -90.6616 -1.50506 -118.423 -69.4691 -316.367 PRESSAVG: 48100000 -33.1208 6.27436 83.9975 6.27436 7.82452 -11.9705 83.9975 -11.9705 -2.76251 GPRESSAVG: 48100000 -32.0146 5.78639 83.8072 10.6286 7.59369 -11.8004 83.2896 -11.383 -3.46146 TIMING: 48100000 CPU: 47713.5, 0.00851405/step Wall: 47713.5, 0.00851404/step, 4.49352 hours remaining, 3875.628906 MB of memory 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 1867.8670 10415.1397 6880.8437 86.2276 -67673.2167 -841.0327 0.0000 0.0000 21804.2567 -27459.9148 308.1746 -49264.1715 -27286.3836 309.9606 -248.5075 -210.1419 310065.2396 -9.3529 -9.2941 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48100000 PRESSURE: 48100500 -178.135 46.5437 121.612 46.5437 -255.253 -2.62316 121.612 -2.62316 354.203 GPRESSURE: 48100500 -175.359 -125.281 215.24 19.2611 -263.99 -38.7997 90.1616 -131.321 392.73 PRESSAVG: 48100500 79.258 -48.5077 33.8026 -48.5077 -19.1407 22.4968 33.8026 22.4968 -3.95618 GPRESSAVG: 48100500 79.4281 -49.1682 33.5483 -47.872 -18.393 24.8785 32.1345 22.6824 -3.3913 TIMING: 48100500 CPU: 47717.8, 0.00852163/step Wall: 47717.8, 0.00852163/step, 4.49635 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48100500 1877.5242 10540.5659 6909.5754 78.0455 -67833.1944 -778.1175 0.0000 0.0000 21741.3842 -27464.2167 307.2859 -49205.6009 -27294.7624 310.5796 -26.3948 -15.5394 309511.0884 18.7204 19.2146 LDB: ============= START OF LOAD BALANCING ============== 47721.5 LDB: ============== END OF LOAD BALANCING =============== 47721.5 LDB: =============== DONE WITH MIGRATION ================ 47721.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47721.8 LDB: Largest compute 1150 load 0.041533 is 13.8% of average load 0.300713 LDB: Average compute 0.010298 is 3.4% of average load 0.300713 LDB: TIME 47721.8 LOAD: AVG 0.300713 MAX 0.329745 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47721.8 LOAD: AVG 0.300713 MAX 0.329745 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47721.8 LOAD: AVG 0.300713 MAX 0.316947 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47721.8 LDB: =============== DONE WITH MIGRATION ================ 47721.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48101000 139.164 -62.7295 -22.9417 -62.7295 216.646 402.372 -22.9417 402.372 93.7656 GPRESSURE: 48101000 292.551 -140.376 49.2445 96.2531 103.204 341.053 41.0797 310.173 104.286 PRESSAVG: 48101000 -54.08 -27.6056 32.0324 -27.6056 -43.7107 9.44917 32.0324 9.44917 11.0245 GPRESSAVG: 48101000 -53.8244 -26.4609 29.5455 -29.0433 -43.0838 9.55551 31.7264 10.2563 9.31406 TIMING: 48101000 CPU: 47722.1, 0.00849195/step Wall: 47722.1, 0.00849195/step, 4.4795 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48101000 1895.2536 10310.1463 6909.1779 85.8818 -67649.1011 -717.3259 0.0000 0.0000 21738.7889 -27427.1785 307.2493 -49165.9674 -27258.5935 309.4955 149.8584 166.6800 310334.1410 -28.9221 -29.1980 PRESSURE: 48101500 152.302 123.08 -217.079 123.08 201.946 67.7428 -217.079 67.7428 945.871 GPRESSURE: 48101500 271.737 214.291 -173.601 8.1606 255.341 154.334 -56.8561 89.6593 816.61 PRESSAVG: 48101500 -5.24781 -107.446 13.5126 -107.446 -45.2041 18.8475 13.5126 18.8475 -8.7497 GPRESSAVG: 48101500 -4.89428 -106.877 16.4605 -107.284 -46.648 17.8655 12.1214 19.8425 -9.90373 TIMING: 48101500 CPU: 47726.2, 0.00838348/step Wall: 47726.2, 0.00838348/step, 4.42112 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48101500 1866.3032 10184.0509 6869.8899 91.7374 -68061.4770 -517.7831 0.0000 0.0000 21933.2058 -27634.0729 309.9971 -49567.2786 -27457.5053 309.3709 433.3728 447.8962 309992.8885 -19.7339 -20.4820 PRESSURE: 48102000 347.388 -262.062 166.967 -262.062 43.1074 -236.596 166.967 -236.596 65.704 GPRESSURE: 48102000 504.457 -281.61 149.215 -379.333 26.7633 -341.271 151.432 -473.89 -14.5165 PRESSAVG: 48102000 36.1814 33.102 25.4405 33.102 -44.3835 -7.05895 25.4405 -7.05895 0.605517 GPRESSAVG: 48102000 35.3062 34.7653 24.0843 32.3593 -42.964 -6.67959 23.7551 -8.72461 0.952554 TIMING: 48102000 CPU: 47730.5, 0.00847012/step Wall: 47730.5, 0.00847012/step, 4.46563 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48102000 1845.4130 10323.7141 6896.8384 89.4743 -67842.8177 -539.8210 0.0000 0.0000 21969.3589 -27257.8399 310.5081 -49227.1988 -27088.2918 310.4307 152.0665 172.2347 310103.2142 -2.5322 -2.2351 LDB: ============= START OF LOAD BALANCING ============== 47735 LDB: ============== END OF LOAD BALANCING =============== 47735 LDB: =============== DONE WITH MIGRATION ================ 47735 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47735.3 LDB: Largest compute 1150 load 0.042207 is 14.1% of average load 0.300059 LDB: Average compute 0.010274 is 3.4% of average load 0.300059 LDB: TIME 47735.4 LOAD: AVG 0.300059 MAX 0.340189 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47735.4 LOAD: AVG 0.300059 MAX 0.340189 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47735.4 LOAD: AVG 0.300059 MAX 0.316024 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47735.4 LDB: =============== DONE WITH MIGRATION ================ 47735.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48102500 -14.3201 468.017 152.226 468.017 -530.638 22.0081 152.226 22.0081 689.894 GPRESSURE: 48102500 -51.3008 459.307 88.7225 217.358 -471.846 -34.9311 -41.7209 -61.0137 671.872 PRESSAVG: 48102500 -4.49965 -23.49 30.0338 -23.49 36.3318 -30.6378 30.0338 -30.6378 14.5682 GPRESSAVG: 48102500 -4.66058 -24.6493 29.3466 -23.2827 36.837 -32.457 30.5055 -30.369 14.6799 TIMING: 48102500 CPU: 47734.7, 0.00852544/step Wall: 47734.7, 0.00852544/step, 4.49362 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48102500 1820.8791 10327.4458 6917.8605 77.1049 -67862.2355 -698.7495 0.0000 0.0000 21656.9383 -27760.7563 306.0924 -49417.6947 -27585.6324 309.3989 48.3118 49.5750 311521.9685 15.4668 15.6188 PRESSURE: 48103000 -313.662 -34.0289 -309.072 -34.0289 -616.854 -451.401 -309.072 -451.401 -258.387 GPRESSURE: 48103000 -376.064 107.741 -363.467 -58.678 -593.713 -322.25 -296.115 -367.861 -214.099 PRESSAVG: 48103000 -17.8827 -32.6327 -6.69403 -32.6327 -19.7587 -85.4981 -6.69403 -85.4981 -1.76462 GPRESSAVG: 48103000 -18.1721 -33.6363 -5.05156 -32.7663 -21.1037 -86.2576 -6.22258 -83.0816 -0.410399 TIMING: 48103000 CPU: 47739, 0.00847404/step Wall: 47739, 0.00847404/step, 4.46535 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48103000 1895.2652 10308.2638 6886.6688 80.5524 -67739.1214 -644.1340 0.0000 0.0000 21836.4169 -27376.0882 308.6291 -49212.5051 -27204.2299 308.9164 -396.3012 -394.6252 311376.5919 -13.1353 -13.2287 PRESSURE: 48103500 -646.617 298.799 324.754 298.799 -478.82 -195.045 324.754 -195.045 -626.116 GPRESSURE: 48103500 -515.176 201.284 201.119 146.211 -498.815 -178.536 112.732 -243.329 -667.085 PRESSAVG: 48103500 -31.8032 -34.233 18.5515 -34.233 -18.4695 -21.6411 18.5515 -21.6411 -38.9183 GPRESSAVG: 48103500 -32.0766 -32.4981 17.4394 -33.7999 -17.4122 -21.5834 16.5398 -21.7889 -37.6044 TIMING: 48103500 CPU: 47743.2, 0.00844999/step Wall: 47743.2, 0.00844999/step, 4.4515 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48103500 1816.6105 10362.5716 6861.4125 97.6211 -67511.0180 -937.5145 0.0000 0.0000 22337.8445 -26972.4723 315.7161 -49310.3169 -26791.3172 310.9448 -583.8508 -560.3587 310098.3718 -29.7303 -29.0311 LDB: ============= START OF LOAD BALANCING ============== 47748.6 LDB: ============== END OF LOAD BALANCING =============== 47748.6 LDB: =============== DONE WITH MIGRATION ================ 47748.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47748.9 LDB: Largest compute 1106 load 0.040660 is 13.5% of average load 0.300866 LDB: Average compute 0.010302 is 3.4% of average load 0.300866 LDB: TIME 47748.9 LOAD: AVG 0.300866 MAX 0.323062 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47748.9 LOAD: AVG 0.300866 MAX 0.323062 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47748.9 LOAD: AVG 0.300866 MAX 0.317213 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47748.9 LDB: =============== DONE WITH MIGRATION ================ 47748.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48104000 55.6292 243.642 296.605 243.642 306.819 95.2479 296.605 95.2479 460.064 GPRESSURE: 48104000 115.916 204.1 200.405 206.024 234.328 150.492 279.526 102.874 451.187 PRESSAVG: 48104000 51.712 37.9966 50.5119 37.9966 -2.45197 -20.892 50.5119 -20.892 30.4399 GPRESSAVG: 48104000 52.235 37.2647 48.7083 38.364 -2.53261 -19.1222 50.5838 -21.3074 33.2747 TIMING: 48104000 CPU: 47747.4, 0.00849135/step Wall: 47747.4, 0.00849135/step, 4.47211 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48104000 1885.0650 10362.4121 6889.7196 91.7262 -67571.2873 -710.9740 0.0000 0.0000 21943.8003 -27109.5381 310.1468 -49053.3384 -26936.6306 311.9130 274.1708 267.1435 310107.3888 26.5666 27.6590 PRESSURE: 48104500 315.912 -184.674 242.042 -184.674 65.1962 -13.8275 242.042 -13.8275 -134.912 GPRESSURE: 48104500 444.579 -41.0503 196.298 -123.846 -21.4049 79.7267 288.081 55.3514 -81.6638 PRESSAVG: 48104500 9.98038 -42.282 14.8413 -42.282 43.0477 -39.1715 14.8413 -39.1715 -6.25004 GPRESSAVG: 48104500 9.20285 -44.0718 16.9584 -41.0919 43.7782 -38.6311 13.0769 -37.5927 -5.99015 TIMING: 48104500 CPU: 47751.7, 0.0084079/step Wall: 47751.7, 0.0084079/step, 4.42699 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48104500 1828.5938 10332.9961 6867.0731 83.6662 -68092.8272 -530.5947 0.0000 0.0000 21971.3568 -27539.7359 310.5363 -49511.0927 -27366.2247 310.9036 82.0653 113.8368 310701.7436 15.5927 15.6636 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 -998.191 -53.9065 -84.0653 -53.9065 -361.8 -310.539 -84.0653 -310.539 97.7013 GPRESSURE: 48105000 -782.663 -54.2147 -84.7814 98.2909 -333.596 -287.049 -304.489 -7.38869 -47.4192 PRESSAVG: 48105000 -29.5794 -42.245 -16.858 -42.245 -0.64621 -32.5437 -16.858 -32.5437 -0.635303 GPRESSAVG: 48105000 -27.5704 -42.5136 -18.4433 -44.5619 -1.43522 -33.5666 -17.6601 -32.0047 -2.87589 TIMING: 48105000 CPU: 47755.9, 0.00851455/step Wall: 47755.9, 0.00851455/step, 4.48196 hours remaining, 3875.628906 MB of memory 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 1871.7320 10388.1693 6893.6962 79.2459 -67671.6483 -787.0574 0.0000 0.0000 21936.5959 -27289.2664 310.0450 -49225.8623 -27118.8200 309.4206 -420.7634 -387.8927 311445.6203 -10.2870 -10.6272 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48105000 PRESSURE: 48105500 -41.7816 -218.352 -88.2474 -218.352 -83.5459 257.746 -88.2474 257.746 508.042 GPRESSURE: 48105500 -42.1483 -244.415 -232.741 -208.487 34.4893 191.081 -198.32 172.428 501.989 PRESSAVG: 48105500 -22.4611 -9.09743 -44.6614 -9.09743 23.0763 10.5701 -44.6614 10.5701 4.38408 GPRESSAVG: 48105500 -22.6364 -7.60229 -46.2499 -7.35861 22.5211 9.75466 -43.8248 9.95765 3.5792 TIMING: 48105500 CPU: 47760.2, 0.00853894/step Wall: 47760.2, 0.00853894/step, 4.49362 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48105500 1882.7929 10200.6416 6860.0605 83.6254 -68228.9452 -366.3927 0.0000 0.0000 22087.0961 -27481.1215 312.1721 -49568.2175 -27311.3725 310.9639 127.5713 164.7766 308753.1139 1.6664 1.1547 LDB: ============= START OF LOAD BALANCING ============== 47762.2 LDB: ============== END OF LOAD BALANCING =============== 47762.2 LDB: =============== DONE WITH MIGRATION ================ 47762.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47762.5 LDB: Largest compute 1194 load 0.042644 is 14.2% of average load 0.300735 LDB: Average compute 0.010296 is 3.4% of average load 0.300735 LDB: TIME 47762.5 LOAD: AVG 0.300735 MAX 0.324769 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47762.5 LOAD: AVG 0.300735 MAX 0.324769 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47762.5 LOAD: AVG 0.300735 MAX 0.316949 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47762.5 LDB: =============== DONE WITH MIGRATION ================ 47762.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48106000 -51.7263 -87.1124 98.4673 -87.1124 -281.33 -418.737 98.4673 -418.737 80.9241 GPRESSURE: 48106000 -9.89456 -282.046 123.897 -75.7349 -133.524 -395.494 250.888 -409.65 -79.106 PRESSAVG: 48106000 7.60554 -80.2086 36.7791 -80.2086 19.7117 44.6364 36.7791 44.6364 -5.49561 GPRESSAVG: 48106000 5.93889 -79.3146 36.4533 -79.9098 21.2866 44.9209 37.7136 44.5505 -5.31134 TIMING: 48106000 CPU: 47764.4, 0.00852545/step Wall: 47764.4, 0.00852545/step, 4.48533 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48106000 1861.0729 10515.3031 6874.0423 85.2291 -68154.5347 -458.9315 0.0000 0.0000 22021.5908 -27256.2280 311.2463 -49277.8188 -27079.6481 310.3066 -84.0441 -74.1749 309916.5877 7.2739 7.3047 PRESSURE: 48106500 326.115 -315.138 -122.409 -315.138 55.2443 151.327 -122.409 151.327 386.279 GPRESSURE: 48106500 185.867 -285.463 -67.972 -233.649 122.11 58.3734 -91.4555 90.14 564.096 PRESSAVG: 48106500 50.8499 -72.9336 81.2226 -72.9336 26.7248 -27.0674 81.2226 -27.0674 -5.05861 GPRESSAVG: 48106500 51.091 -72.7451 80.6008 -72.0824 26.1831 -29.7204 80.4119 -27.185 -5.11901 TIMING: 48106500 CPU: 47768.6, 0.00838981/step Wall: 47768.6, 0.00838981/step, 4.41281 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48106500 1817.9473 10377.9041 6911.1623 89.4722 -67910.5166 -573.4181 0.0000 0.0000 22164.3161 -27123.1327 313.2635 -49287.4488 -26954.6531 311.2284 255.8796 290.6906 310453.3126 24.1721 24.0517 PRESSURE: 48107000 30.1611 469.636 28.321 469.636 108.117 -46.9118 28.321 -46.9118 -477.494 GPRESSURE: 48107000 35.8491 607.847 119.506 533.857 142.753 -96.2344 115.917 3.98817 -467.151 PRESSAVG: 48107000 -32.5514 24.7291 63.2662 24.7291 39.2685 -22.1209 63.2662 -22.1209 -7.47543 GPRESSAVG: 48107000 -31.7585 25.316 63.7967 25.1119 39.7329 -20.7757 64.6229 -23.4834 -9.13601 TIMING: 48107000 CPU: 47772.9, 0.00843385/step Wall: 47772.9, 0.00843385/step, 4.4348 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48107000 1838.0145 10395.7793 6903.5048 88.4177 -67623.7369 -738.1869 0.0000 0.0000 21935.6764 -27200.5311 310.0320 -49136.2075 -27020.1038 311.3558 -113.0719 -96.1829 311769.0798 -0.2528 -0.3872 LDB: ============= START OF LOAD BALANCING ============== 47775.7 LDB: ============== END OF LOAD BALANCING =============== 47775.7 LDB: =============== DONE WITH MIGRATION ================ 47775.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47776 LDB: Largest compute 1260 load 0.042542 is 14.1% of average load 0.300816 LDB: Average compute 0.010256 is 3.4% of average load 0.300816 LDB: TIME 47776 LOAD: AVG 0.300816 MAX 0.329823 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47776 LOAD: AVG 0.300816 MAX 0.329823 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47776 LOAD: AVG 0.300816 MAX 0.317092 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47776 LDB: =============== DONE WITH MIGRATION ================ 47776 Info: useSync: 1 useProxySync: 0 PRESSURE: 48107500 -518.207 -42.1237 -6.17372 -42.1237 74.4802 34.121 -6.17372 34.121 -36.639 GPRESSURE: 48107500 -436.793 -6.86093 -68.048 45.9318 86.4312 98.9181 12.5581 -39.4881 -83.5154 PRESSAVG: 48107500 -11.4058 57.2782 86.0267 57.2782 51.9235 16.2431 86.0267 16.2431 -19.3264 GPRESSAVG: 48107500 -12.2113 56.2681 86.8084 56.2348 51.189 17.4464 84.8063 18.7823 -19.4889 TIMING: 48107500 CPU: 47777.1, 0.0084741/step Wall: 47777.1, 0.0084741/step, 4.45479 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48107500 1863.1634 10257.0291 6874.7105 74.7632 -67844.4495 -605.3060 0.0000 0.0000 22013.2354 -27366.8540 311.1282 -49380.0893 -27189.2238 310.2433 -160.1218 -144.6256 310327.2223 7.0638 6.4963 PRESSURE: 48108000 -217.984 105.203 -296.301 105.203 -106.586 -57.8236 -296.301 -57.8236 -215.917 GPRESSURE: 48108000 -222.745 161.329 -254.002 140.72 -4.415 -111.126 -377.278 -144.313 -329.904 PRESSAVG: 48108000 -47.7441 -20.375 62.9928 -20.375 74.67 -0.205748 62.9928 -0.205748 9.98239 GPRESSAVG: 48108000 -49.3041 -21.7646 60.9376 -20.047 72.3766 -2.25608 65.8179 1.50372 9.27478 TIMING: 48108000 CPU: 47781.3, 0.0083885/step Wall: 47781.3, 0.0083885/step, 4.40862 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48108000 1894.7019 10262.0914 6852.8434 76.4789 -67859.0835 -707.2176 0.0000 0.0000 21949.9081 -27530.2773 310.2332 -49480.1854 -27369.5922 310.2052 -180.1621 -185.6878 309405.3988 12.3028 10.7824 PRESSURE: 48108500 -122.643 -120.324 51.137 -120.324 -156.092 -206.263 51.137 -206.263 -284.345 GPRESSURE: 48108500 -99.6813 46.52 156.808 -126.474 -92.5726 -292.204 72.2452 -281.78 -241.046 PRESSAVG: 48108500 15.4438 -29.7707 62.3442 -29.7707 -40.5873 -90.1092 62.3442 -90.1092 7.73738 GPRESSAVG: 48108500 16.0726 -28.7618 62.2195 -28.2529 -40.9792 -87.8856 62.3772 -89.5742 7.18215 TIMING: 48108500 CPU: 47785.5, 0.0085204/step Wall: 47785.5, 0.0085204/step, 4.47676 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48108500 1918.9686 10251.5885 6837.7561 83.3487 -67716.9936 -763.9423 0.0000 0.0000 21948.1371 -27441.1369 310.2081 -49389.2739 -27265.7105 309.9394 -187.6932 -144.4334 310544.5031 -5.8020 -5.9081 LDB: ============= START OF LOAD BALANCING ============== 47789.2 LDB: ============== END OF LOAD BALANCING =============== 47789.2 LDB: =============== DONE WITH MIGRATION ================ 47789.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47789.5 LDB: Largest compute 1480 load 0.042797 is 14.3% of average load 0.300190 LDB: Average compute 0.010250 is 3.4% of average load 0.300190 LDB: TIME 47789.6 LOAD: AVG 0.30019 MAX 0.322259 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47789.6 LOAD: AVG 0.30019 MAX 0.322259 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47789.6 LOAD: AVG 0.30019 MAX 0.316587 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47789.6 LDB: =============== DONE WITH MIGRATION ================ 47789.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48109000 -487.907 130.924 344.623 130.924 -320.019 -146.827 344.623 -146.827 719.22 GPRESSURE: 48109000 -225.163 -19.1421 451.084 18.3441 -221.719 -89.6856 139.303 -216.262 411.353 PRESSAVG: 48109000 -15.4119 -40.3382 80.312 -40.3382 -39.8794 -44.3444 80.312 -44.3444 3.62794 GPRESSAVG: 48109000 -14.156 -38.7719 80.2445 -40.6756 -40.8111 -44.2857 80.2662 -46.2936 2.7801 TIMING: 48109000 CPU: 47789.8, 0.00850645/step Wall: 47789.8, 0.00850645/step, 4.46825 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48109000 1934.4127 10477.6174 6837.0564 80.0167 -67458.0105 -889.2002 0.0000 0.0000 21988.2897 -27029.8180 310.7756 -49018.1077 -26855.9822 310.7293 -29.5687 -11.8428 309678.3485 -17.2211 -17.3957 PRESSURE: 48109500 -177.479 -194.959 334.035 -194.959 -193.631 773.381 334.035 773.381 -114.184 GPRESSURE: 48109500 -230.536 -15.8129 477.554 -163.042 3.28825 515.34 160.103 559.289 -154.019 PRESSAVG: 48109500 -13.7328 -97.9512 37.2061 -97.9512 -16.1644 -32.912 37.2061 -32.912 2.7237 GPRESSAVG: 48109500 -14.9779 -95.2256 36.377 -98.834 -16.7813 -32.5249 37.5389 -31.2519 3.55815 TIMING: 48109500 CPU: 47794, 0.00847143/step Wall: 47794, 0.00847143/step, 4.44868 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48109500 1875.7724 10376.3365 6878.0793 86.7998 -67757.1192 -777.6479 0.0000 0.0000 22092.7003 -27225.0786 312.2513 -49317.7789 -27066.5749 311.8515 -161.7646 -127.0887 308627.7895 -9.0578 -9.4004 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 -672.351 347.032 175.744 347.032 -503.828 394.784 175.744 394.784 48.1719 GPRESSURE: 48110000 -567.678 435.06 65.8613 222.012 -382.101 349.127 212.723 282.74 -119.379 PRESSAVG: 48110000 53.1635 -21.7893 11.0074 -21.7893 -95.1941 69.0952 11.0074 69.0952 10.5146 GPRESSAVG: 48110000 54.6677 -23.0873 12.7304 -21.3955 -93.745 69.2719 10.0816 68.6492 9.63717 TIMING: 48110000 CPU: 47798.3, 0.00852742/step Wall: 47798.3, 0.00852742/step, 4.4769 hours remaining, 3875.628906 MB of memory 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 1855.7824 10455.4008 6863.9144 82.4811 -67509.5183 -844.3957 0.0000 0.0000 21874.2628 -27222.0726 309.1640 -49096.3354 -27052.1642 310.0539 -376.0024 -356.3857 311297.4886 -10.5053 -9.8134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48110000 LDB: ============= START OF LOAD BALANCING ============== 47802.9 LDB: ============== END OF LOAD BALANCING =============== 47802.9 LDB: =============== DONE WITH MIGRATION ================ 47802.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47803.2 LDB: Largest compute 1480 load 0.041522 is 13.8% of average load 0.301346 LDB: Average compute 0.010312 is 3.4% of average load 0.301346 LDB: TIME 47803.2 LOAD: AVG 0.301346 MAX 0.323052 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47803.2 LOAD: AVG 0.301346 MAX 0.323052 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47803.2 LOAD: AVG 0.301346 MAX 0.317413 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47803.2 LDB: =============== DONE WITH MIGRATION ================ 47803.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48110500 447.454 105.19 -139.345 105.19 -852.96 276.45 -139.345 276.45 -233.881 GPRESSURE: 48110500 337.276 55.6157 -194.312 194.57 -858.129 186.789 36.1148 201.872 -147.21 PRESSAVG: 48110500 31.9732 -21.1258 29.8241 -21.1258 -28.6636 -6.02761 29.8241 -6.02761 46.6886 GPRESSAVG: 48110500 31.1542 -20.4653 29.637 -21.8312 -26.7332 -6.29873 27.2922 -5.75755 46.0364 TIMING: 48110500 CPU: 47802.6, 0.00860971/step Wall: 47802.6, 0.00860971/step, 4.5189 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48110500 1882.2486 10211.1713 6881.3512 77.8623 -67675.9020 -678.4909 0.0000 0.0000 21847.4237 -27454.3358 308.7847 -49301.7595 -27271.0390 309.9307 -213.1289 -222.6881 310195.8856 16.6661 16.8192 PRESSURE: 48111000 -95.743 -30.7341 69.1814 -30.7341 -451.893 -148.848 69.1814 -148.848 -28.3148 GPRESSURE: 48111000 -176.08 49.8559 -37.8988 -227.395 -311.119 -272.608 145.136 -154.025 -18.4756 PRESSAVG: 48111000 -16.422 -28.3851 64.5698 -28.3851 -53.7094 31.5082 64.5698 31.5082 -9.86375 GPRESSAVG: 48111000 -17.8722 -28.3643 63.9839 -28.4031 -53.8121 34.3553 65.9751 32.3365 -9.41517 TIMING: 48111000 CPU: 47806.9, 0.00851503/step Wall: 47806.9, 0.00851503/step, 4.46802 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48111000 1864.3130 10343.4849 6863.5176 84.1228 -67723.1092 -740.9533 0.0000 0.0000 22187.2331 -27121.3911 313.5874 -49308.6242 -26944.8519 311.1022 -191.9836 -168.5583 309509.2871 -26.6651 -27.0331 PRESSURE: 48111500 104.71 -46.1961 120.028 -46.1961 -104.296 86.5122 120.028 86.5122 -192.316 GPRESSURE: 48111500 -134.861 -142.203 133.788 -232.031 8.10542 171.764 -124.764 -196.51 4.24046 PRESSAVG: 48111500 -26.096 -79.9848 21.2086 -79.9848 1.89292 37.176 21.2086 37.176 23.0947 GPRESSAVG: 48111500 -25.9674 -80.1448 23.3549 -79.2596 3.43014 35.5586 21.0639 36.5893 22.1047 TIMING: 48111500 CPU: 47811.1, 0.00848404/step Wall: 47811.1, 0.00848404/step, 4.45059 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48111500 1814.6660 10330.9630 6917.9410 71.1367 -67788.1567 -629.6211 0.0000 0.0000 22006.9547 -27276.1162 311.0394 -49283.0709 -27106.9042 311.0890 -63.9671 -40.8385 310117.5896 -0.3695 -0.1442 LDB: ============= START OF LOAD BALANCING ============== 47816.5 LDB: ============== END OF LOAD BALANCING =============== 47816.5 LDB: =============== DONE WITH MIGRATION ================ 47816.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47816.8 LDB: Largest compute 1480 load 0.042566 is 14.1% of average load 0.301705 LDB: Average compute 0.010303 is 3.4% of average load 0.301705 LDB: TIME 47816.8 LOAD: AVG 0.301705 MAX 0.323188 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47816.8 LOAD: AVG 0.301705 MAX 0.323188 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47816.8 LOAD: AVG 0.301705 MAX 0.317946 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47816.8 LDB: =============== DONE WITH MIGRATION ================ 47816.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48112000 140.298 -278.941 243.616 -278.941 145.559 -198.456 243.616 -198.456 -18.7098 GPRESSURE: 48112000 154.889 -449.889 280.443 -402.131 126.527 -257.751 374.793 24.9076 -61.68 PRESSAVG: 48112000 13.2736 -0.661561 12.2213 -0.661561 -36.8957 28.371 12.2213 28.371 -16.3205 GPRESSAVG: 48112000 12.9782 -0.255311 10.3396 1.82329 -36.5952 26.1273 13.4832 29.9059 -14.6612 TIMING: 48112000 CPU: 47815.4, 0.00849459/step Wall: 47815.4, 0.00849459/step, 4.45494 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48112000 1852.0280 10427.1652 6927.7161 86.8434 -67875.2165 -685.3594 0.0000 0.0000 21935.0389 -27331.7843 310.0230 -49266.8232 -27158.0875 309.7639 89.0488 73.2455 310112.8027 -13.3142 -12.7594 PRESSURE: 48112500 155.868 -107.971 97.896 -107.971 141.671 -285.18 97.896 -285.18 237.515 GPRESSURE: 48112500 375.95 82.311 57.6548 -210.998 -84.9494 -203.947 -101.215 -250.293 247.046 PRESSAVG: 48112500 -10.9886 -27.7973 63.4271 -27.7973 21.7689 -0.538495 63.4271 -0.538495 7.09744 GPRESSAVG: 48112500 -12.3074 -26.7261 61.9171 -25.592 19.696 0.701154 64.8235 -0.794628 6.8509 TIMING: 48112500 CPU: 47819.5, 0.00838555/step Wall: 47819.5, 0.00838555/step, 4.39659 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48112500 1830.8437 10415.8568 6918.3331 94.9246 -67730.5866 -600.6002 0.0000 0.0000 21866.3426 -27204.8858 309.0521 -49071.2285 -27032.2037 310.9871 178.3516 179.3489 309399.3359 5.9592 4.7465 PRESSURE: 48113000 -543.575 -217.779 195.696 -217.779 -401.162 430.204 195.696 430.204 -767.338 GPRESSURE: 48113000 -398.701 -295.403 65.1751 -170.085 -389.062 413.345 120.767 309.085 -812.927 PRESSAVG: 48113000 38.0647 -40.2599 11.6235 -40.2599 36.9092 -9.72288 11.6235 -9.72288 -6.59001 GPRESSAVG: 48113000 38.3863 -39.5969 11.592 -40.2603 35.9026 -10.6329 9.25353 -9.78327 -5.48001 TIMING: 48113000 CPU: 47823.8, 0.00842281/step Wall: 47823.8, 0.00842281/step, 4.41496 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48113000 1910.5675 10367.2067 6929.8120 82.9268 -67631.1562 -845.9549 0.0000 0.0000 22059.8859 -27126.7122 311.7875 -49186.5981 -26956.0965 310.9777 -570.6917 -533.5632 310197.2572 22.7946 22.9363 PRESSURE: 48113500 81.2299 -228.466 -44.9795 -228.466 -221.914 132.013 -44.9795 132.013 660.865 GPRESSURE: 48113500 186.118 -95.775 -86.0124 -254.561 -155.316 111.609 -56.3392 154.634 559.962 PRESSAVG: 48113500 58.0909 -17.97 44.3262 -17.97 -27.0285 17.182 44.3262 17.182 -20.5532 GPRESSAVG: 48113500 57.5779 -20.1527 43.7162 -17.2708 -27.5043 17.7543 44.7159 17.1503 -19.5048 TIMING: 48113500 CPU: 47828, 0.00842187/step Wall: 47828, 0.00842187/step, 4.41329 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48113500 1891.8522 10302.6481 6869.7173 86.8528 -68120.0372 -378.5900 0.0000 0.0000 22052.4567 -27295.1002 311.6825 -49347.5568 -27118.2712 311.4903 173.3936 196.9215 309459.2863 3.5031 3.5229 LDB: ============= START OF LOAD BALANCING ============== 47829.9 LDB: ============== END OF LOAD BALANCING =============== 47829.9 LDB: =============== DONE WITH MIGRATION ================ 47829.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47830.3 LDB: Largest compute 3196 load 0.042375 is 14.1% of average load 0.299724 LDB: Average compute 0.010257 is 3.4% of average load 0.299724 LDB: TIME 47830.3 LOAD: AVG 0.299724 MAX 0.317956 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47830.3 LOAD: AVG 0.299724 MAX 0.317956 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47830.3 LOAD: AVG 0.299724 MAX 0.315921 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47830.3 LDB: =============== DONE WITH MIGRATION ================ 47830.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48114000 -291.673 118.99 122.367 118.99 -57.3931 83.9649 122.367 83.9649 81.5813 GPRESSURE: 48114000 -234.621 -30.1276 9.44864 48.1027 -54.6733 147.001 73.8313 88.3789 91.2491 PRESSAVG: 48114000 56.3394 -16.9229 -39.4637 -16.9229 12.1709 -43.4839 -39.4637 -43.4839 4.82252 GPRESSAVG: 48114000 58.3781 -15.9515 -39.0991 -15.003 13.4702 -44.1079 -42.7514 -42.8584 2.40856 TIMING: 48114000 CPU: 47832.2, 0.00842944/step Wall: 47832.2, 0.00842944/step, 4.41609 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48114000 1870.9315 10393.9306 6892.7721 76.8431 -67699.0960 -720.4135 0.0000 0.0000 21997.6414 -27187.3907 310.9078 -49185.0321 -27019.4759 310.4775 -89.1617 -66.0150 311256.0620 24.4443 24.7523 PRESSURE: 48114500 513.486 -239.725 -85.7422 -239.725 79.9693 12.5469 -85.7422 12.5469 568.403 GPRESSURE: 48114500 422.716 -244.725 -56.9039 -266.305 180.271 -157.652 -22.955 -98.0865 607.682 PRESSAVG: 48114500 -21.5309 -32.3481 39.1225 -32.3481 -105.152 -18.641 39.1225 -18.641 -9.68436 GPRESSAVG: 48114500 -21.5462 -30.3783 37.8705 -32.4489 -103.375 -20.7714 40.1142 -18.9969 -9.54758 TIMING: 48114500 CPU: 47836.4, 0.00843589/step Wall: 47836.4, 0.00843589/step, 4.4183 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48114500 1877.7370 10329.1970 6867.5748 73.2310 -67967.1222 -435.1548 0.0000 0.0000 21959.8473 -27294.6900 310.3736 -49254.5373 -27125.9638 310.9596 387.2861 403.5566 310143.9189 -45.4557 -44.8231 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 -141.558 267.105 -72.1352 267.105 32.3039 -160.011 -72.1352 -160.011 -296.12 GPRESSURE: 48115000 30.026 239.565 76.1945 244.258 14.43 -211.853 -85.2586 -129.378 -389.106 PRESSAVG: 48115000 -3.72535 -6.64179 64.8176 -6.64179 -51.4923 1.97997 64.8176 1.97997 -32.1551 GPRESSAVG: 48115000 -5.30973 -8.91493 63.7327 -3.7737 -54.5078 2.31454 67.7064 2.1225 -31.6238 TIMING: 48115000 CPU: 47840.6, 0.00842353/step Wall: 47840.6, 0.00842353/step, 4.41065 hours remaining, 3875.628906 MB of memory 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 1885.8821 10370.2423 6866.7790 91.8489 -67872.9575 -632.2013 0.0000 0.0000 21963.8188 -27326.5876 310.4298 -49290.4063 -27147.4709 310.4987 -135.1246 -114.8832 311636.3424 -29.1242 -30.4804 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48115000 LDB: ============= START OF LOAD BALANCING ============== 47843.4 LDB: ============== END OF LOAD BALANCING =============== 47843.4 LDB: =============== DONE WITH MIGRATION ================ 47843.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47843.8 LDB: Largest compute 3088 load 0.039532 is 13.2% of average load 0.300404 LDB: Average compute 0.010268 is 3.4% of average load 0.300404 LDB: TIME 47843.8 LOAD: AVG 0.300404 MAX 0.327071 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47843.8 LOAD: AVG 0.300404 MAX 0.327071 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47843.8 LOAD: AVG 0.300404 MAX 0.316772 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47843.8 LDB: =============== DONE WITH MIGRATION ================ 47843.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48115500 83.8654 70.012 -14.6852 70.012 -226.554 -480.694 -14.6852 -480.694 -268.334 GPRESSURE: 48115500 35.8424 -30.5598 -98.1497 89.1039 -187.241 -570.306 45.2674 -575.108 -213.101 PRESSAVG: 48115500 -51.512 -3.61737 51.5061 -3.61737 -24.5218 -12.7479 51.5061 -12.7479 -21.2154 GPRESSAVG: 48115500 -49.916 -5.53849 51.9806 -3.69956 -24.8505 -11.8775 50.928 -12.8213 -21.9957 TIMING: 48115500 CPU: 47844.9, 0.00850135/step Wall: 47844.9, 0.00850135/step, 4.45022 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48115500 1856.3247 10359.2066 6871.8214 91.4255 -67622.2763 -820.6978 0.0000 0.0000 21967.4277 -27296.7681 310.4808 -49264.1958 -27123.7973 311.1251 -137.0076 -121.5000 310699.3012 -32.4164 -32.2541 PRESSURE: 48116000 476.056 122.818 94.0345 122.818 64.9592 -215.307 94.0345 -215.307 597.347 GPRESSURE: 48116000 701.245 130.926 163.012 27.517 69.1969 -438.654 -66.4464 -97.0517 485.46 PRESSAVG: 48116000 37.872 4.18677 22.3624 4.18677 -27.69 -25.4309 22.3624 -25.4309 -12.1422 GPRESSAVG: 48116000 37.3697 4.54669 23.535 2.40789 -28.7537 -25.9294 22.0384 -24.2876 -9.65115 TIMING: 48116000 CPU: 47849.1, 0.00847955/step Wall: 47849.1, 0.00847955/step, 4.43763 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48116000 1896.6977 10268.5870 6851.1851 69.5009 -67739.7455 -602.6694 0.0000 0.0000 21820.6142 -27435.8299 308.4058 -49256.4441 -27275.5268 310.2454 379.4541 418.6340 310419.4586 -0.6534 -0.3450 PRESSURE: 48116500 -229.044 19.1533 -101.175 19.1533 -723.072 417.734 -101.175 417.734 -347.836 GPRESSURE: 48116500 -188.899 -57.0809 -168.966 -74.5699 -558.905 300.949 -123.984 400.011 -460.07 PRESSAVG: 48116500 3.80657 -2.99782 43.3427 -2.99782 15.2022 34.2958 43.3427 34.2958 16.6585 GPRESSAVG: 48116500 4.90384 -1.50198 43.0456 -4.61003 13.6512 34.3121 43.9337 32.9194 15.3008 TIMING: 48116500 CPU: 47853.3, 0.00843016/step Wall: 47853.3, 0.00843016/step, 4.41061 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48116500 1889.9628 10340.7465 6851.6415 80.4344 -67794.9039 -646.7657 0.0000 0.0000 21853.9187 -27424.9657 308.8765 -49278.8844 -27265.0566 309.4546 -433.3173 -402.6246 310487.5287 11.8891 11.2853 LDB: ============= START OF LOAD BALANCING ============== 47857 LDB: ============== END OF LOAD BALANCING =============== 47857 LDB: =============== DONE WITH MIGRATION ================ 47857 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47857.3 LDB: Largest compute 278 load 0.041467 is 13.8% of average load 0.299666 LDB: Average compute 0.010262 is 3.4% of average load 0.299666 LDB: TIME 47857.3 LOAD: AVG 0.299666 MAX 0.326545 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47857.3 LOAD: AVG 0.299666 MAX 0.326545 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47857.3 LOAD: AVG 0.299666 MAX 0.315887 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47857.3 LDB: =============== DONE WITH MIGRATION ================ 47857.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48117000 272.578 -234.45 35.4733 -234.45 424.587 260.173 35.4733 260.173 -157.541 GPRESSURE: 48117000 237.528 -312.539 -49.7227 -384.105 412.6 376.839 66.8192 146.158 -74.7835 PRESSAVG: 48117000 26.953 -34.0737 60.5711 -34.0737 -14.9005 13.5922 60.5711 13.5922 13.3713 GPRESSAVG: 48117000 27.66 -34.6506 63.0315 -32.2089 -15.3265 13.5001 60.0939 15.2466 12.641 TIMING: 48117000 CPU: 47857.5, 0.00844104/step Wall: 47857.5, 0.00844104/step, 4.41514 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48117000 1844.1365 10220.3706 6882.6952 87.2310 -67965.4031 -495.1750 0.0000 0.0000 21917.6270 -27508.5176 309.7769 -49426.1446 -27326.9961 309.8221 179.8743 191.7816 310230.2097 8.4746 8.3248 PRESSURE: 48117500 -227.815 -211.103 684.956 -211.103 -122.526 222.308 684.956 222.308 248.632 GPRESSURE: 48117500 -197.324 -132.992 538.261 13.4959 -45.2883 88.218 885.24 254.253 253.736 PRESSAVG: 48117500 -61.8074 -49.6072 91.0916 -49.6072 12.1608 -1.42337 91.0916 -1.42337 -0.287281 GPRESSAVG: 48117500 -64.1614 -50.8135 91.0645 -50.2268 12.7629 1.33893 90.1552 -1.86683 0.348932 TIMING: 48117500 CPU: 47861.7, 0.00838345/step Wall: 47861.7, 0.00838345/step, 4.38384 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48117500 1883.1297 10287.9630 6884.4796 99.4375 -67804.3752 -585.2987 0.0000 0.0000 21846.7615 -27387.9027 308.7753 -49234.6642 -27220.1705 309.1547 -33.9029 3.7079 310089.5990 -16.6446 -17.0165 PRESSURE: 48118000 -187.338 52.3691 75.1952 52.3691 778.909 48.8082 75.1952 48.8082 40.3733 GPRESSURE: 48118000 -71.4747 -79.4802 -58.3944 75.0774 689.746 212.825 248.26 55.8361 35.6242 PRESSAVG: 48118000 43.7118 -46.9447 77.925 -46.9447 -30.8512 8.76558 77.925 8.76558 -5.23395 GPRESSAVG: 48118000 42.0198 -48.355 74.2943 -45.2864 -33.9024 7.1909 77.2225 10.2698 -7.24034 TIMING: 48118000 CPU: 47865.9, 0.00839799/step Wall: 47865.9, 0.00839799/step, 4.39028 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48118000 1886.5233 10283.6862 6892.7640 76.3302 -67776.8489 -662.7245 0.0000 0.0000 22175.9210 -27124.3487 313.4275 -49300.2697 -26955.9826 310.5931 210.6481 217.9651 309781.3068 2.5422 0.2923 LDB: ============= START OF LOAD BALANCING ============== 47870.4 LDB: ============== END OF LOAD BALANCING =============== 47870.4 LDB: =============== DONE WITH MIGRATION ================ 47870.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47870.8 LDB: Largest compute 103 load 0.042895 is 14.3% of average load 0.300291 LDB: Average compute 0.010271 is 3.4% of average load 0.300291 LDB: TIME 47870.8 LOAD: AVG 0.300291 MAX 0.324305 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47870.8 LOAD: AVG 0.300291 MAX 0.324305 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47870.8 LOAD: AVG 0.300291 MAX 0.316746 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47870.8 LDB: =============== DONE WITH MIGRATION ================ 47870.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48118500 -116.125 -18.4961 102.575 -18.4961 38.7978 -177.724 102.575 -177.724 -144.378 GPRESSURE: 48118500 -84.5237 120.454 17.1132 -90.2593 74.3126 -108.688 37.7608 -21.7846 -162.038 PRESSAVG: 48118500 67.1099 -36.9751 -14.656 -36.9751 -49.4697 4.15222 -14.656 4.15222 -6.15252 GPRESSAVG: 48118500 65.7136 -37.9322 -13.3533 -38.3569 -48.6586 3.5637 -16.049 2.2343 -5.87381 TIMING: 48118500 CPU: 47870.1, 0.00842479/step Wall: 47870.1, 0.00842479/step, 4.40312 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48118500 1836.7719 10249.1065 6870.3512 79.1225 -67541.4792 -755.1250 0.0000 0.0000 22035.9147 -27225.3374 311.4487 -49261.2521 -27048.6965 310.5771 -73.9019 -57.4163 311148.5634 3.8292 3.7270 PRESSURE: 48119000 10.0126 -391.381 348.876 -391.381 108.034 186.795 348.876 186.795 36.2414 GPRESSURE: 48119000 -62.7716 -188.135 387.548 -194.807 160.343 190.466 198.918 351.454 133.257 PRESSAVG: 48119000 38.2519 -110.603 2.08465 -110.603 -34.9024 -30.5165 2.08465 -30.5165 -17.3488 GPRESSAVG: 48119000 38.6162 -111.487 2.44091 -110.24 -34.2658 -28.0591 2.37924 -29.5782 -18.7981 TIMING: 48119000 CPU: 47874.3, 0.00841259/step Wall: 47874.3, 0.00841259/step, 4.39558 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48119000 1903.0685 10207.7789 6898.8639 87.0321 -67605.9551 -730.0291 0.0000 0.0000 22076.0610 -27163.1799 312.0162 -49239.2409 -26974.7593 311.2587 51.4295 76.9426 309924.4126 -4.6664 -4.8159 PRESSURE: 48119500 244.472 -642.115 317.049 -642.115 101.387 339.046 317.049 339.046 -259.821 GPRESSURE: 48119500 327.074 -566.871 266.848 -501.581 198.218 367.333 131.353 114.357 -279.462 PRESSAVG: 48119500 -0.521592 -62.0287 19.1182 -62.0287 22.478 48.1289 19.1182 48.1289 18.4313 GPRESSAVG: 48119500 0.942369 -63.4999 17.372 -64.1044 21.6903 46.1587 19.6386 47.5597 18.2051 TIMING: 48119500 CPU: 47878.6, 0.00841819/step Wall: 47878.6, 0.00841819/step, 4.39733 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48119500 1855.0640 10339.5141 6928.9085 80.1825 -67565.2623 -787.7545 0.0000 0.0000 21821.5775 -27327.7702 308.4194 -49149.3477 -27161.5620 310.2308 28.6793 81.9433 311099.4812 13.4626 13.6126 LDB: ============= START OF LOAD BALANCING ============== 47883.9 LDB: ============== END OF LOAD BALANCING =============== 47883.9 LDB: =============== DONE WITH MIGRATION ================ 47883.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47884.2 LDB: Largest compute 140 load 0.042040 is 14.0% of average load 0.299770 LDB: Average compute 0.010254 is 3.4% of average load 0.299770 LDB: TIME 47884.2 LOAD: AVG 0.29977 MAX 0.326535 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47884.2 LOAD: AVG 0.29977 MAX 0.326535 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47884.2 LOAD: AVG 0.29977 MAX 0.315235 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47884.2 LDB: =============== DONE WITH MIGRATION ================ 47884.2 Info: useSync: 1 useProxySync: 0 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 -591.846 -31.24 -33.7574 -31.24 30.1043 239.168 -33.7574 239.168 618.615 GPRESSURE: 48120000 -448.897 -40.0814 -88.6493 23.0639 185.518 138.017 115.042 375.016 325.565 PRESSAVG: 48120000 24.4812 -60.9399 28.9177 -60.9399 -8.68743 20.6107 28.9177 20.6107 24.8584 GPRESSAVG: 48120000 24.0774 -62.2997 29.6267 -58.9457 -10.7682 20.038 29.0727 20.5695 25.9153 TIMING: 48120000 CPU: 47882.8, 0.00845986/step Wall: 47882.8, 0.00845986/step, 4.41792 hours remaining, 3875.628906 MB of memory 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 1855.8462 10528.2533 6885.2773 86.2169 -67785.7652 -695.2749 0.0000 0.0000 21832.2142 -27293.2322 308.5697 -49125.4464 -27136.7274 310.5003 18.9578 20.7283 311228.4110 13.5508 13.0748 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48120000 PRESSURE: 48120500 55.2488 352.449 -9.28758 352.449 -205.847 30.6658 -9.28758 30.6658 -727.294 GPRESSURE: 48120500 133.939 340.165 106.705 138.792 -135.264 12.2938 -251.318 75.2798 -816.973 PRESSAVG: 48120500 10.2045 -3.93937 30.1894 -3.93937 -48.0326 -26.1955 30.1894 -26.1955 -13.5039 GPRESSAVG: 48120500 9.27563 -4.33192 29.1362 -0.257851 -49.1169 -24.0517 30.6227 -26.0583 -13.8317 TIMING: 48120500 CPU: 47887, 0.00844942/step Wall: 47887, 0.00844942/step, 4.4113 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48120500 1888.9946 10488.2633 6887.2209 83.5851 -67898.7996 -582.3876 0.0000 0.0000 21807.6240 -27325.4993 308.2222 -49133.1234 -27151.9285 310.7155 -292.6307 -272.7663 310667.3690 -17.1107 -17.8910 PRESSURE: 48121000 27.7608 -72.0258 -29.2096 -72.0258 149.674 100.06 -29.2096 100.06 147.646 GPRESSURE: 48121000 55.8338 75.0429 -4.01829 -158.126 50.4126 148.044 -58.776 1.12776 184.369 PRESSAVG: 48121000 6.0936 -96.8306 44.9788 -96.8306 -11.7563 -19.5879 44.9788 -19.5879 12.3886 GPRESSAVG: 48121000 6.32099 -98.3872 43.6063 -98.1394 -11.5084 -21.4523 42.3703 -17.7323 11.7822 TIMING: 48121000 CPU: 47891.2, 0.00843043/step Wall: 47891.2, 0.00843043/step, 4.40022 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48121000 1873.2575 10450.8596 6869.4987 83.9067 -67747.7713 -570.0320 0.0000 0.0000 21840.6835 -27199.5974 308.6894 -49040.2808 -27029.7234 309.3650 108.3602 96.8720 310613.8152 2.2420 2.1983 PRESSURE: 48121500 -31.5223 -184.62 273.985 -184.62 139.351 102.795 273.985 102.795 148.171 GPRESSURE: 48121500 -3.51695 -185.806 291.567 -187.836 -26.2358 77.3134 114.479 368.268 275.598 PRESSAVG: 48121500 37.5078 -126.031 5.77535 -126.031 -30.2878 1.10179 5.77535 1.10179 -29.2342 GPRESSAVG: 48121500 37.6912 -125.53 6.01658 -125.593 -30.7856 0.578677 5.05291 -0.229965 -29.4437 TIMING: 48121500 CPU: 47895.4, 0.00841034/step Wall: 47895.4, 0.00841034/step, 4.38856 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48121500 1933.6834 10508.0489 6877.6463 83.2551 -67583.1504 -696.4161 0.0000 0.0000 21996.0285 -26880.9042 310.8850 -48876.9327 -26706.3284 310.4021 85.3335 81.9485 311417.5511 -7.3380 -7.5127 LDB: ============= START OF LOAD BALANCING ============== 47897.4 LDB: ============== END OF LOAD BALANCING =============== 47897.4 LDB: =============== DONE WITH MIGRATION ================ 47897.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47897.7 LDB: Largest compute 1260 load 0.043191 is 14.4% of average load 0.299871 LDB: Average compute 0.010229 is 3.4% of average load 0.299871 LDB: TIME 47897.7 LOAD: AVG 0.299871 MAX 0.324399 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47897.7 LOAD: AVG 0.299871 MAX 0.324399 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47897.7 LOAD: AVG 0.299871 MAX 0.316249 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47897.7 LDB: =============== DONE WITH MIGRATION ================ 47897.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48122000 -416.706 -368.402 -316.222 -368.402 -549.976 138.168 -316.222 138.168 -606.42 GPRESSURE: 48122000 -368.597 -396.54 -328.021 -187.364 -547.71 48.7995 -209.993 173.223 -609.393 PRESSAVG: 48122000 32.7612 -34.1176 -24.215 -34.1176 -27.6797 38.5027 -24.215 38.5027 29.8815 GPRESSAVG: 48122000 32.7441 -31.1066 -26.613 -36.4155 -27.5981 37.894 -25.88 37.6441 29.1471 TIMING: 48122000 CPU: 47899.6, 0.0084288/step Wall: 47899.6, 0.0084288/step, 4.39703 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48122000 1884.3935 10422.4808 6906.4375 90.1197 -67632.6656 -695.5115 0.0000 0.0000 21864.0923 -27160.6532 309.0203 -49024.7455 -26983.5826 312.1159 -524.3672 -508.5665 310587.9009 11.6543 11.4310 PRESSURE: 48122500 319.649 -11.4986 -176.669 -11.4986 440.546 -100.217 -176.669 -100.217 -147.106 GPRESSURE: 48122500 345.742 52.8894 -170.927 83.4888 456.271 -77.416 -161.805 -22.8295 -50.863 PRESSAVG: 48122500 59.2178 -57.9042 -70.3014 -57.9042 -31.1286 -56.4063 -70.3014 -56.4063 25.0981 GPRESSAVG: 48122500 58.8314 -60.1087 -67.9103 -59.1932 -31.0579 -55.5504 -69.7124 -56.7116 21.9217 TIMING: 48122500 CPU: 47903.9, 0.00846393/step Wall: 47903.9, 0.00846393/step, 4.41418 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48122500 1843.4348 10348.7360 6886.7727 70.7654 -67830.2830 -597.5056 0.0000 0.0000 22205.7635 -27072.3162 313.8493 -49278.0797 -26890.1101 311.2579 204.3629 250.3835 311296.5670 17.7291 16.5651 PRESSURE: 48123000 -511.317 -96.1447 -68.0773 -96.1447 -49.4424 68.8962 -68.0773 68.8962 412.712 GPRESSURE: 48123000 -432.174 -73.0368 -118.539 163.569 -102.576 135.404 -10.72 113.937 424.491 PRESSAVG: 48123000 -50.3929 -89.12 -0.670256 -89.12 22.6098 -13.9927 -0.670256 -13.9927 -9.52912 GPRESSAVG: 48123000 -50.8024 -89.5883 -0.904477 -89.9379 21.8996 -14.314 -0.0392693 -14.884 -8.66742 TIMING: 48123000 CPU: 47908.1, 0.00841619/step Wall: 47908.1, 0.00841619/step, 4.38811 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48123000 1882.1232 10347.8783 6887.3124 78.5278 -68099.1502 -502.9841 0.0000 0.0000 22129.7235 -27276.5692 312.7746 -49406.2927 -27099.7350 311.4333 -49.3493 -36.7528 311150.7726 -12.4374 -12.5234 LDB: ============= START OF LOAD BALANCING ============== 47910.9 LDB: ============== END OF LOAD BALANCING =============== 47910.9 LDB: =============== DONE WITH MIGRATION ================ 47910.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47911.2 LDB: Largest compute 1260 load 0.042084 is 14.1% of average load 0.299285 LDB: Average compute 0.010249 is 3.4% of average load 0.299285 LDB: TIME 47911.2 LOAD: AVG 0.299285 MAX 0.325249 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47911.2 LOAD: AVG 0.299285 MAX 0.325249 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47911.2 LOAD: AVG 0.299285 MAX 0.315267 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47911.2 LDB: =============== DONE WITH MIGRATION ================ 47911.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48123500 196.027 -223.748 2.9373 -223.748 283.836 -180.22 2.9373 -180.22 -92.1195 GPRESSURE: 48123500 203.115 -132.687 1.27655 -343.493 358.435 -267.581 196.07 -152.26 -147.221 PRESSAVG: 48123500 27.6828 -65.5173 -14.9543 -65.5173 -12 4.13335 -14.9543 4.13335 -0.00835651 GPRESSAVG: 48123500 27.6276 -67.42 -14.3145 -62.9205 -13.2904 6.79981 -15.3213 4.4993 -0.030199 TIMING: 48123500 CPU: 47912.3, 0.00840372/step Wall: 47912.3, 0.00840372/step, 4.38044 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48123500 1862.8337 10470.5265 6839.0375 88.7535 -68063.8993 -485.1784 0.0000 0.0000 21934.0162 -27353.9103 310.0085 -49287.9265 -27184.4469 310.6248 129.2478 138.1096 310664.9696 5.2248 4.7690 PRESSURE: 48124000 -212.758 -58.7548 148.565 -58.7548 128.83 311.862 148.565 311.862 -323.267 GPRESSURE: 48124000 -182.267 -214.932 181.719 47.636 256.469 203.291 46.5157 179.908 -400.789 PRESSAVG: 48124000 50.2567 -105.424 10.6006 -105.424 -62.5059 82.7161 10.6006 82.7161 3.58482 GPRESSAVG: 48124000 49.2397 -103.875 12.0549 -107.02 -62.7067 82.6962 11.8739 83.8852 2.68753 TIMING: 48124000 CPU: 47916.5, 0.00841768/step Wall: 47916.5, 0.00841768/step, 4.38655 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48124000 1887.4529 10388.1204 6913.0418 94.3800 -67829.8219 -646.8385 0.0000 0.0000 21786.8430 -27406.8223 307.9284 -49193.6653 -27234.7725 310.1440 -135.7317 -108.8624 311148.7965 -2.8881 -3.5932 PRESSURE: 48124500 -45.3809 73.1939 227.343 73.1939 373.719 -507.747 227.343 -507.747 697.354 GPRESSURE: 48124500 -67.9668 40.4917 74.1095 56.3043 284.603 -768.626 109.313 -418.655 823.816 PRESSAVG: 48124500 -0.838907 -103.772 43.9318 -103.772 -63.6889 98.3323 43.9318 98.3323 5.7046 GPRESSAVG: 48124500 0.0245972 -104.229 42.6179 -104.998 -65.0374 98.9958 43.0486 99.2115 5.44602 TIMING: 48124500 CPU: 47920.7, 0.00842849/step Wall: 47920.7, 0.00842849/step, 4.39101 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48124500 1894.9511 10397.2197 6872.2839 90.3021 -68432.9746 -308.8813 0.0000 0.0000 21897.4161 -27589.6830 309.4912 -49487.0991 -27409.0582 309.0310 341.8971 346.8174 311893.6192 -19.6077 -19.8556 LDB: ============= START OF LOAD BALANCING ============== 47924.4 LDB: ============== END OF LOAD BALANCING =============== 47924.4 LDB: =============== DONE WITH MIGRATION ================ 47924.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47924.7 LDB: Largest compute 1260 load 0.042379 is 14.2% of average load 0.299489 LDB: Average compute 0.010232 is 3.4% of average load 0.299489 LDB: TIME 47924.7 LOAD: AVG 0.299489 MAX 0.324373 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47924.7 LOAD: AVG 0.299489 MAX 0.324373 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47924.7 LOAD: AVG 0.299489 MAX 0.315927 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47924.7 LDB: =============== DONE WITH MIGRATION ================ 47924.7 Info: useSync: 1 useProxySync: 0 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 433.769 -44.3044 211.01 -44.3044 124.456 2.42086 211.01 2.42086 811.354 GPRESSURE: 48125000 536.628 -135.903 235.929 -17.7679 197.035 0.0373072 103.543 227.402 675.697 PRESSAVG: 48125000 53.0083 -136.562 30.6403 -136.562 -99.1896 -65.3913 30.6403 -65.3913 4.51623 GPRESSAVG: 48125000 52.202 -136.041 29.8019 -135.437 -97.5913 -65.6726 33.0222 -65.9489 2.01977 TIMING: 48125000 CPU: 47925, 0.00853419/step Wall: 47925, 0.00853419/step, 4.44489 hours remaining, 3875.628906 MB of memory 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 1856.8841 10401.0880 6908.5471 94.2507 -68113.3637 -406.8351 0.0000 0.0000 21838.0153 -27421.4137 308.6517 -49259.4290 -27252.2512 309.1282 456.5263 469.7864 310220.2818 -13.8884 -14.4565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48125000 PRESSURE: 48125500 178.325 346.076 225.612 346.076 343.036 83.8601 225.612 83.8601 461.479 GPRESSURE: 48125500 253.462 207.394 270.887 -18.6439 250.344 137.743 137.272 39.3874 551.248 PRESSAVG: 48125500 72.2593 -87.9924 28.9642 -87.9924 -32.2706 -40.6073 28.9642 -40.6073 27.1912 GPRESSAVG: 48125500 72.2211 -88.3486 31.3026 -88.6473 -32.7742 -40.978 28.5391 -39.0304 25.4963 TIMING: 48125500 CPU: 47929.2, 0.00849384/step Wall: 47929.2, 0.00849384/step, 4.42269 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48125500 1885.5098 10262.4757 6874.1715 94.0308 -67963.8940 -438.1135 0.0000 0.0000 22236.6945 -27049.1252 314.2865 -49285.8197 -26877.9802 311.0057 327.6131 351.6848 310939.6650 22.3933 21.6477 PRESSURE: 48126000 -166.314 -355.522 -158.145 -355.522 368.612 262.639 -158.145 262.639 400.793 GPRESSURE: 48126000 -148.004 -251.835 -207.358 -230.863 349.416 294.158 -92.4101 361.168 362.291 PRESSAVG: 48126000 108.606 -97.4985 -71.8073 -97.4985 -87.1692 -9.96773 -71.8073 -9.96773 -32.6609 GPRESSAVG: 48126000 109.306 -95.6001 -72.6028 -95.7236 -88.372 -10.0327 -72.2443 -9.10248 -33.7091 TIMING: 48126000 CPU: 47933.5, 0.0084555/step Wall: 47933.5, 0.0084555/step, 4.40156 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48126000 1877.9542 10306.7869 6904.5544 74.8053 -67820.4673 -336.0994 0.0000 0.0000 21984.8156 -27007.6503 310.7265 -48992.4659 -26845.8595 310.7547 201.0302 187.9009 312667.2945 -3.7415 -4.2582 LDB: ============= START OF LOAD BALANCING ============== 47937.9 LDB: ============== END OF LOAD BALANCING =============== 47937.9 LDB: =============== DONE WITH MIGRATION ================ 47937.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47938.3 LDB: Largest compute 3192 load 0.041773 is 13.9% of average load 0.300641 LDB: Average compute 0.010244 is 3.4% of average load 0.300641 LDB: TIME 47938.3 LOAD: AVG 0.300641 MAX 0.323097 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47938.3 LOAD: AVG 0.300641 MAX 0.323097 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47938.3 LOAD: AVG 0.300641 MAX 0.317055 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47938.3 LDB: =============== DONE WITH MIGRATION ================ 47938.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48126500 427.541 -74.212 6.38265 -74.212 163.546 239.321 6.38265 239.321 178.957 GPRESSURE: 48126500 400.901 -60.5003 -97.9041 -50.9408 223.397 229.135 249.091 185.307 210.339 PRESSAVG: 48126500 23.5974 -58.2071 4.37785 -58.2071 -36.9494 46.2093 4.37785 46.2093 7.19852 GPRESSAVG: 48126500 24.2691 -59.4267 2.417 -59.7262 -36.946 47.5244 2.80046 46.0352 9.83366 TIMING: 48126500 CPU: 47937.7, 0.00843028/step Wall: 47937.7, 0.00843028/step, 4.38726 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48126500 1861.1386 10343.2266 6954.9114 94.1681 -67567.2520 -619.4514 0.0000 0.0000 22032.9362 -26900.3224 311.4066 -48933.2587 -26732.6092 311.2119 256.6812 278.2123 311606.0940 -2.0512 -0.9477 PRESSURE: 48127000 -338.027 -333.84 95.8083 -333.84 -290.656 -116.346 95.8083 -116.346 16.7091 GPRESSURE: 48127000 -269.414 -278.063 200.17 -196.92 -302.581 -110.531 75.0827 -0.00412101 -5.68823 PRESSAVG: 48127000 -22.3609 -46.3461 49.5395 -46.3461 95.0922 -25.6009 49.5395 -25.6009 6.09746 GPRESSAVG: 48127000 -23.5565 -45.8092 48.9284 -46.1715 96.1755 -27.1132 46.8275 -25.4095 6.15937 TIMING: 48127000 CPU: 47941.9, 0.00846718/step Wall: 47941.9, 0.00846718/step, 4.40529 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48127000 1888.7557 10430.6898 6884.1621 88.0736 -67845.0417 -734.0125 0.0000 0.0000 21892.7369 -27394.6362 309.4251 -49287.3731 -27219.2493 311.0717 -203.9915 -192.5610 310459.3754 26.2763 26.2594 PRESSURE: 48127500 -669.961 -133.059 -87.4255 -133.059 -398.416 342.782 -87.4255 342.782 218.25 GPRESSURE: 48127500 -520.257 -11.8604 -23.0317 -102.151 -247.443 289.717 145.625 136.523 80.9544 PRESSAVG: 48127500 29.2731 -100.553 46.9194 -100.553 -50.4452 -13.6426 46.9194 -13.6426 21.986 GPRESSAVG: 48127500 29.5134 -103.696 48.2014 -99.4433 -50.5327 -12.916 46.8867 -15.8673 21.825 TIMING: 48127500 CPU: 47946.1, 0.00841489/step Wall: 47946.1, 0.00841489/step, 4.37691 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48127500 1861.9386 10360.8263 6849.0098 84.5985 -67775.3000 -501.3953 0.0000 0.0000 21946.3343 -27173.9878 310.1826 -49120.3221 -27006.7916 310.4593 -283.3757 -228.9154 310960.9689 0.2713 0.2686 LDB: ============= START OF LOAD BALANCING ============== 47951.4 LDB: ============== END OF LOAD BALANCING =============== 47951.4 LDB: =============== DONE WITH MIGRATION ================ 47951.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47951.8 LDB: Largest compute 1392 load 0.042097 is 14.1% of average load 0.299193 LDB: Average compute 0.010221 is 3.4% of average load 0.299193 LDB: TIME 47951.8 LOAD: AVG 0.299193 MAX 0.323142 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47951.8 LOAD: AVG 0.299193 MAX 0.323142 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47951.8 LOAD: AVG 0.299193 MAX 0.31562 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47951.8 LDB: =============== DONE WITH MIGRATION ================ 47951.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48128000 364.084 -182.776 65.711 -182.776 -262.123 260.437 65.711 260.437 199.913 GPRESSURE: 48128000 278.821 -63.7396 46.0007 -38.4802 -109.787 26.8223 239.572 249.042 262.132 PRESSAVG: 48128000 53.4598 -63.5906 -9.2867 -63.5906 -63.3783 8.20335 -9.2867 8.20335 5.25272 GPRESSAVG: 48128000 52.1815 -62.4406 -10.8228 -62.5254 -63.3508 6.50796 -8.32755 8.13341 6.1818 TIMING: 48128000 CPU: 47950.3, 0.00844182/step Wall: 47950.3, 0.00844182/step, 4.38975 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48128000 1848.4989 10312.0974 6930.3473 73.6084 -67891.6965 -551.7527 0.0000 0.0000 21902.4944 -27376.4027 309.5630 -49278.8972 -27213.9300 309.7063 100.6246 143.7219 311511.0232 -1.5553 -1.6625 PRESSURE: 48128500 374.384 -289.072 137.081 -289.072 -157.422 -285.101 137.081 -285.101 91.993 GPRESSURE: 48128500 216.68 -346.344 204.189 -14.9282 101.905 -281.958 110.909 -84.0999 85.3984 PRESSAVG: 48128500 19.7945 -24.9267 25.0774 -24.9267 43.7251 -3.75427 25.0774 -3.75427 20.6559 GPRESSAVG: 48128500 18.6176 -25.5837 26.2177 -27.0449 43.9431 -2.92309 25.148 -3.6664 19.8356 TIMING: 48128500 CPU: 47954.5, 0.00842923/step Wall: 47954.5, 0.00842923/step, 4.38203 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48128500 1868.3332 10323.3440 6869.4345 85.0597 -67531.2142 -578.8852 0.0000 0.0000 21766.7259 -27197.2021 307.6441 -48963.9281 -27037.7483 310.2223 102.9851 134.6611 311578.8487 28.0585 27.4654 PRESSURE: 48129000 -393.83 141.708 277.183 141.708 -450.844 -192.207 277.183 -192.207 -354.64 GPRESSURE: 48129000 -339.641 179.719 306.56 -50.9109 -401.715 -16.8229 267.388 -99.4516 -406.356 PRESSAVG: 48129000 -21.8263 -55.959 67.2923 -55.959 -2.75445 -51.4031 67.2923 -51.4031 -30.3703 GPRESSAVG: 48129000 -21.0947 -54.525 67.9033 -53.4413 -2.07042 -52.286 66.563 -49.7005 -28.8668 TIMING: 48129000 CPU: 47958.7, 0.00840842/step Wall: 47958.7, 0.00840842/step, 4.37004 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48129000 1877.5625 10398.7206 6818.1572 75.7430 -67855.2598 -493.9970 0.0000 0.0000 21884.1505 -27294.9229 309.3038 -49179.0735 -27133.0563 310.0495 -399.7713 -382.5709 311872.8362 -18.3170 -17.3440 PRESSURE: 48129500 -670.521 -209.141 -16.9071 -209.141 -442.964 101.662 -16.9071 101.662 -643.43 GPRESSURE: 48129500 -680.46 -108.203 94.8838 -316.749 -378.978 272.142 74.742 137.436 -664.572 PRESSAVG: 48129500 68.8186 -68.2861 -10.2552 -68.2861 -104.024 57.9854 -10.2552 57.9854 13.0447 GPRESSAVG: 48129500 71.6551 -66.801 -10.6427 -69.842 -105.653 56.2701 -10.7247 56.3078 11.0169 TIMING: 48129500 CPU: 47962.9, 0.00840638/step Wall: 47962.9, 0.00840638/step, 4.36781 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48129500 1914.8757 10324.1395 6822.9695 66.1903 -67531.2443 -744.5277 0.0000 0.0000 21960.5527 -27187.0445 310.3836 -49147.5972 -27015.6605 310.3039 -585.6383 -574.6698 311636.7081 -7.3870 -7.6604 LDB: ============= START OF LOAD BALANCING ============== 47964.9 LDB: ============== END OF LOAD BALANCING =============== 47964.9 LDB: =============== DONE WITH MIGRATION ================ 47964.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47965.3 LDB: Largest compute 1480 load 0.042749 is 14.2% of average load 0.300640 LDB: Average compute 0.010236 is 3.4% of average load 0.300640 LDB: TIME 47965.3 LOAD: AVG 0.30064 MAX 0.328184 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47965.3 LOAD: AVG 0.30064 MAX 0.328184 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47965.3 LOAD: AVG 0.30064 MAX 0.316987 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47965.3 LDB: =============== DONE WITH MIGRATION ================ 47965.3 Info: useSync: 1 useProxySync: 0 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 1198.97 181.412 -356.559 181.412 39.9407 -290.443 -356.559 -290.443 -86.1767 GPRESSURE: 48130000 975.345 76.7619 -338.766 50.9045 263.584 -183.599 -228.718 -241.157 -28.6046 PRESSAVG: 48130000 2.25828 -6.11634 -5.87478 -6.11634 19.443 70.5627 -5.87478 70.5627 -40.4084 GPRESSAVG: 48130000 0.694801 -9.81415 -3.56662 -7.08874 18.5885 71.068 -6.43457 70.2484 -37.7898 TIMING: 48130000 CPU: 47967.2, 0.00845712/step Wall: 47967.2, 0.00845711/step, 4.393 hours remaining, 3875.628906 MB of memory 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 1854.4915 10377.2015 6878.7940 86.8390 -67689.8903 -476.4555 0.0000 0.0000 22186.7474 -26782.2724 313.5806 -48969.0198 -26600.5323 311.5776 384.2463 403.4415 311918.0384 -6.2357 -6.1689 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48130000 PRESSURE: 48130500 246.034 202.16 255.335 202.16 85.1376 170.814 255.335 170.814 408.425 GPRESSURE: 48130500 290.845 146.925 417.875 302.512 123.108 -8.45556 -41.2588 242.18 419.979 PRESSAVG: 48130500 -6.7412 -41.6752 41.6855 -41.6752 1.96016 -14.1139 41.6855 -14.1139 -13.4018 GPRESSAVG: 48130500 -5.24001 -41.4651 41.3009 -40.7985 1.11929 -14.0365 40.6267 -11.4223 -13.652 TIMING: 48130500 CPU: 47971.4, 0.00839512/step Wall: 47971.4, 0.00839513/step, 4.35964 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48130500 1827.7822 10521.4723 6836.7157 89.7831 -67651.5537 -635.8060 0.0000 0.0000 22117.0720 -26894.5344 312.5958 -49011.6065 -26728.7177 311.6259 246.5323 277.9775 311050.6480 -6.0609 -5.9242 PRESSURE: 48131000 197.781 -29.0003 -100.557 -29.0003 -286.931 -282.204 -100.557 -282.204 485.773 GPRESSURE: 48131000 268.465 28.9449 -51.7235 -138.521 -157.617 -251.21 -106.424 -297.826 335.343 PRESSAVG: 48131000 6.64732 -27.4797 -4.54812 -27.4797 -59.0999 26.737 -4.54812 26.737 -15.0586 GPRESSAVG: 48131000 7.5272 -26.0856 -3.71532 -28.597 -59.5564 28.0802 -2.71464 27.4817 -16.415 TIMING: 48131000 CPU: 47975.6, 0.0084418/step Wall: 47975.6, 0.0084418/step, 4.3827 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48131000 1887.2122 10395.5386 6839.6976 90.5264 -67836.1821 -562.8960 0.0000 0.0000 22072.2663 -27113.8369 311.9625 -49186.1033 -26947.0305 311.9041 132.2077 148.7303 311504.3056 -22.5037 -22.8147 LDB: ============= START OF LOAD BALANCING ============== 47978.4 LDB: ============== END OF LOAD BALANCING =============== 47978.4 LDB: =============== DONE WITH MIGRATION ================ 47978.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47978.7 LDB: Largest compute 130 load 0.043825 is 14.7% of average load 0.299091 LDB: Average compute 0.010192 is 3.4% of average load 0.299091 LDB: TIME 47978.8 LOAD: AVG 0.299091 MAX 0.323385 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47978.8 LOAD: AVG 0.299091 MAX 0.323385 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47978.8 LOAD: AVG 0.299091 MAX 0.314946 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47978.8 LDB: =============== DONE WITH MIGRATION ================ 47978.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48131500 -539.504 105.05 154.196 105.05 216.672 -171.957 154.196 -171.957 -293.105 GPRESSURE: 48131500 -614.946 105.194 267.643 114.743 47.0555 -237.76 366.432 26.8171 -28.9497 PRESSAVG: 48131500 -12.1533 -53.0709 70.9368 -53.0709 6.36449 -11.2209 70.9368 -11.2209 -12.5666 GPRESSAVG: 48131500 -12.471 -53.6596 72.2043 -51.2661 7.37675 -11.9018 70.575 -10.2806 -9.37463 TIMING: 48131500 CPU: 47979.8, 0.00843581/step Wall: 47979.8, 0.00843581/step, 4.37842 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48131500 1890.9562 10291.5329 6887.0013 84.2502 -67742.7941 -609.4004 0.0000 0.0000 22027.4515 -27171.0023 311.3291 -49198.4538 -27002.3675 310.6280 -205.3122 -198.9467 311217.4378 -6.1185 -4.8230 PRESSURE: 48132000 4.61086 356.455 -24.9167 356.455 284.721 178.882 -24.9167 178.882 406.811 GPRESSURE: 48132000 -183.687 377.633 99.6929 321.007 486.87 -42.9851 -84.2563 -78.1988 434.531 PRESSAVG: 48132000 -17.0968 -48.09 67.6009 -48.09 -1.20773 -40.5911 67.6009 -40.5911 2.76138 GPRESSAVG: 48132000 -16.4439 -48.6258 65.9971 -50.3016 -1.60886 -39.729 68.9239 -41.4672 2.88974 TIMING: 48132000 CPU: 47984, 0.00845038/step Wall: 47984, 0.00845038/step, 4.38481 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48132000 1857.0648 10446.2259 6866.0942 83.5892 -67518.2116 -724.2815 0.0000 0.0000 22033.7169 -26955.8020 311.4177 -48989.5189 -26786.2505 312.2537 232.0475 245.9045 310914.6146 -5.1811 -5.0544 PRESSURE: 48132500 -717.242 -241.044 393.516 -241.044 -546.13 474.965 393.516 474.965 187.402 GPRESSURE: 48132500 -609.04 -260.805 351.053 -214.487 -522.891 337.175 301.843 401.982 54.9629 PRESSAVG: 48132500 -69.9098 3.16876 32.3578 3.16876 39.3614 3.29535 32.3578 3.29535 1.44771 GPRESSAVG: 48132500 -70.4107 1.5654 30.616 4.42534 39.8071 3.36498 34.3461 3.15809 1.50047 TIMING: 48132500 CPU: 47988.3, 0.00849391/step Wall: 47988.3, 0.00849391/step, 4.40622 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48132500 1846.0955 10403.4566 6904.1535 88.3216 -67746.1942 -547.1283 0.0000 0.0000 21957.0085 -27094.2867 310.3335 -49051.2952 -26921.7789 311.6438 -358.6567 -358.9893 311888.9878 -9.7002 -9.7010 LDB: ============= START OF LOAD BALANCING ============== 47991.9 LDB: ============== END OF LOAD BALANCING =============== 47991.9 LDB: =============== DONE WITH MIGRATION ================ 47991.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47992.3 LDB: Largest compute 2942 load 0.043066 is 14.4% of average load 0.299367 LDB: Average compute 0.010206 is 3.4% of average load 0.299367 LDB: TIME 47992.3 LOAD: AVG 0.299367 MAX 0.320269 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 47992.3 LOAD: AVG 0.299367 MAX 0.320269 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 47992.3 LOAD: AVG 0.299367 MAX 0.315515 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 47992.3 LDB: =============== DONE WITH MIGRATION ================ 47992.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48133000 -201.703 -4.87674 52.1249 -4.87674 369.231 196.709 52.1249 196.709 -123.618 GPRESSURE: 48133000 -395.446 -136.452 211.791 -43.5186 461.218 83.2323 105.848 237.494 -37.1506 PRESSAVG: 48133000 -59.7671 -84.1543 61.2846 -84.1543 11.3396 -27.2823 61.2846 -27.2823 4.88377 GPRESSAVG: 48133000 -62.724 -85.3582 62.6352 -85.5119 13.3968 -26.3447 58.2112 -27.2146 5.11499 TIMING: 48133000 CPU: 47992.5, 0.00844968/step Wall: 47992.5, 0.00844968/step, 4.3821 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48133000 1854.5357 10407.0751 6884.4009 82.0580 -67699.4548 -699.9042 0.0000 0.0000 22059.4588 -27111.8304 311.7815 -49171.2892 -26941.9398 310.5490 14.6367 9.5405 310712.7418 -14.5146 -14.7374 PRESSURE: 48133500 -850.548 -35.779 79.2924 -35.779 -335.52 -82.0365 79.2924 -82.0365 65.1565 GPRESSURE: 48133500 -723.546 -102.217 123.414 62.0121 -433.334 27.2578 216.215 -216.538 127.529 PRESSAVG: 48133500 -43.9482 -48.6044 17.9122 -48.6044 26.1073 19.5366 17.9122 19.5366 15.6628 GPRESSAVG: 48133500 -43.9025 -47.1872 17.6 -51.2023 23.7446 21.0526 18.5643 20.0653 15.61 TIMING: 48133500 CPU: 47996.8, 0.00850995/step Wall: 47996.8, 0.00850995/step, 4.41217 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48133500 1923.2632 10227.3780 6918.3812 87.7428 -67633.7217 -674.7305 0.0000 0.0000 22053.7974 -27097.8896 311.7015 -49151.6870 -26918.1336 311.8263 -373.6370 -343.1171 310269.1829 -0.7261 -1.5160 PRESSURE: 48134000 119.414 213.924 -200.366 213.924 -174.333 234.718 -200.366 234.718 -717.435 GPRESSURE: 48134000 86.4777 69.7856 -223.203 273.106 -86.2584 193.328 -352.92 148.133 -722.854 PRESSAVG: 48134000 -18.0749 -3.94918 4.54526 -3.94918 -50.3939 10.1031 4.54526 10.1031 -8.36405 GPRESSAVG: 48134000 -15.9288 -4.72562 6.23705 -2.34748 -48.5848 10.8045 4.17414 11.2748 -8.86398 TIMING: 48134000 CPU: 48001, 0.00847536/step Wall: 48001, 0.00847536/step, 4.39306 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48134000 1832.3757 10436.0875 6850.5075 88.2315 -67723.5254 -628.3092 0.0000 0.0000 21943.5284 -27201.1039 310.1430 -49144.6323 -27030.0039 311.6950 -257.4514 -240.8783 311689.3002 -25.6109 -24.4592 LDB: ============= START OF LOAD BALANCING ============== 48005.5 LDB: ============== END OF LOAD BALANCING =============== 48005.5 LDB: =============== DONE WITH MIGRATION ================ 48005.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48005.9 LDB: Largest compute 1282 load 0.042502 is 14.1% of average load 0.301016 LDB: Average compute 0.010283 is 3.4% of average load 0.301016 LDB: TIME 48005.9 LOAD: AVG 0.301016 MAX 0.328885 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48005.9 LOAD: AVG 0.301016 MAX 0.328885 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48005.9 LOAD: AVG 0.301016 MAX 0.317293 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48005.9 LDB: =============== DONE WITH MIGRATION ================ 48005.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48134500 -20.0982 -100.628 -180.012 -100.628 63.4803 -253.859 -180.012 -253.859 -206.579 GPRESSURE: 48134500 77.0351 1.37766 -198.87 -137.39 64.5377 -242.307 -26.5847 -366.546 -180.327 PRESSAVG: 48134500 12.349 20.6666 -1.44822 20.6666 46.5029 30.3567 -1.44822 30.3567 16.4068 GPRESSAVG: 48134500 11.5887 22.4355 -2.49939 17.5059 49.0041 31.8188 -0.714784 29.8483 16.4028 TIMING: 48134500 CPU: 48005.3, 0.00850748/step Wall: 48005.3, 0.00850749/step, 4.40853 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48134500 1837.2222 10379.7507 6887.2211 75.3212 -67979.2835 -424.8460 0.0000 0.0000 21964.5307 -27260.0835 310.4398 -49224.6142 -27087.2164 309.9893 -54.3990 -12.9179 310219.6206 25.0862 25.6652 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 -153.558 -155.476 -306.729 -155.476 -206.067 115.433 -306.729 115.433 -381.407 GPRESSURE: 48135000 -97.4232 22.1273 -288.424 4.05786 -177.008 156.395 -270.999 109.39 -341.099 PRESSAVG: 48135000 0.0466028 -61.0617 20.2179 -61.0617 27.6581 -15.8567 20.2179 -15.8567 2.96906 GPRESSAVG: 48135000 1.10868 -59.4575 19.5436 -60.0133 25.1009 -13.7966 21.1747 -15.1905 6.16193 TIMING: 48135000 CPU: 48009.6, 0.00860791/step Wall: 48009.6, 0.00860791/step, 4.45938 hours remaining, 3875.628906 MB of memory 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 1902.3847 10388.1672 6843.3573 97.6359 -67687.7658 -591.3764 0.0000 0.0000 21848.6500 -27198.9472 308.8020 -49047.5971 -27029.4074 310.2804 -247.0108 -205.1769 310894.0802 10.2246 10.7905 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48135000 PRESSURE: 48135500 376.714 -59.737 41.6432 -59.737 -693.901 -34.0765 41.6432 -34.0765 425.012 GPRESSURE: 48135500 254.853 -240.048 62.408 -50.4409 -551.893 -72.6172 -48.6799 121.322 476.79 PRESSAVG: 48135500 -39.7949 -1.07696 1.709 -1.07696 -11.0317 5.63268 1.709 5.63268 4.1365 GPRESSAVG: 48135500 -39.3017 -3.99315 2.35478 -2.76238 -14.2677 3.66549 -0.639553 5.81831 4.90302 TIMING: 48135500 CPU: 48013.8, 0.00856289/step Wall: 48013.8, 0.00856289/step, 4.43486 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48135500 1846.1599 10330.4771 6855.8405 91.1862 -67649.5026 -652.3262 0.0000 0.0000 21843.5750 -27334.5902 308.7303 -49178.1652 -27168.8604 310.0998 35.9417 59.9166 310938.6168 -15.5634 -16.2221 LDB: ============= START OF LOAD BALANCING ============== 48019.2 LDB: ============== END OF LOAD BALANCING =============== 48019.2 LDB: =============== DONE WITH MIGRATION ================ 48019.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48019.6 LDB: Largest compute 89 load 0.042124 is 14.1% of average load 0.299550 LDB: Average compute 0.010228 is 3.4% of average load 0.299550 LDB: TIME 48019.6 LOAD: AVG 0.29955 MAX 0.331058 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48019.6 LOAD: AVG 0.29955 MAX 0.331058 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48019.6 LOAD: AVG 0.29955 MAX 0.316023 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48019.6 LDB: =============== DONE WITH MIGRATION ================ 48019.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48136000 541.629 14.0804 181.456 14.0804 -63.825 -61.8132 181.456 -61.8132 5.40096 GPRESSURE: 48136000 374.949 9.42409 211.388 -19.444 50.0992 -215.878 62.5513 32.9132 117.606 PRESSAVG: 48136000 -16.3995 -53.9833 -19.2702 -53.9833 3.4327 -26.2314 -19.2702 -26.2314 -19.0682 GPRESSAVG: 48136000 -15.3713 -54.0561 -18.6677 -55.3977 5.44842 -27.2477 -21.1215 -24.8575 -20.2088 TIMING: 48136000 CPU: 48018.1, 0.00854044/step Wall: 48018.1, 0.00854044/step, 4.42205 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48136000 1822.2445 10377.6173 6896.4684 78.6658 -67903.7490 -470.6846 0.0000 0.0000 22021.6574 -27177.7803 311.2472 -49199.4377 -26996.7974 309.7754 161.0683 180.8847 311582.6507 -10.6783 -10.0439 PRESSURE: 48136500 323.511 -146.502 -434.622 -146.502 -823.206 -194.442 -434.622 -194.442 -96.947 GPRESSURE: 48136500 312.765 -219.704 -318.134 -235.343 -654.113 -367.58 -337.845 -15.5562 -146.162 PRESSAVG: 48136500 24.4347 24.2241 7.08362 24.2241 16.3002 29.0895 7.08362 29.0895 -8.99629 GPRESSAVG: 48136500 22.5934 26.7213 6.98606 23.9534 17.5628 27.8071 6.94333 29.5873 -7.87629 TIMING: 48136500 CPU: 48022.3, 0.00847049/step Wall: 48022.3, 0.00847049/step, 4.38466 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48136500 1894.2337 10272.6618 6808.1355 85.7630 -67710.5348 -707.6143 0.0000 0.0000 22063.3039 -27294.0511 311.8359 -49357.3551 -27116.3071 309.8769 -198.8807 -162.5034 309586.2791 10.5795 10.7600 PRESSURE: 48137000 -605.911 130.47 -216.326 130.47 -80.1191 324.84 -216.326 324.84 184.408 GPRESSURE: 48137000 -525.589 -3.97438 -167.723 67.5097 -112.738 438.984 -232.324 310.97 218.976 PRESSAVG: 48137000 -8.68647 -16.3205 -17.7039 -16.3205 -5.2367 -11.2281 -17.7039 -11.2281 10.9079 GPRESSAVG: 48137000 -7.9676 -17.0645 -17.0575 -15.5609 -6.06877 -10.5562 -16.631 -11.1178 12.2331 TIMING: 48137000 CPU: 48026.6, 0.00846173/step Wall: 48026.6, 0.00846173/step, 4.37895 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48137000 1850.9037 10394.7403 6822.1407 85.7992 -67600.5515 -717.4088 0.0000 0.0000 21798.2087 -27366.1677 308.0891 -49164.3764 -27187.1498 309.5536 -167.2073 -139.7834 310602.6552 -1.0051 -0.6011 PRESSURE: 48137500 636.212 -199.454 -162.198 -199.454 252.665 -109.97 -162.198 -109.97 157.285 GPRESSURE: 48137500 785.854 -218.548 71.6468 -223.541 255.143 -5.75468 -17.2197 8.66804 34.3697 PRESSAVG: 48137500 -25.9459 -51.7043 -11.3539 -51.7043 34.4665 -26.1107 -11.3539 -26.1107 -3.47968 GPRESSAVG: 48137500 -24.5345 -51.0407 -11.4151 -51.4515 35.5722 -25.589 -12.623 -26.3602 -3.43666 TIMING: 48137500 CPU: 48030.8, 0.00847168/step Wall: 48030.8, 0.00847168/step, 4.38292 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48137500 1833.4998 10281.3616 6838.7482 80.5751 -67448.2513 -681.3325 0.0000 0.0000 21986.5194 -27108.8797 310.7506 -49095.3991 -26925.9307 309.6527 348.7207 358.4557 309932.0060 1.6803 2.5337 LDB: ============= START OF LOAD BALANCING ============== 48032.8 LDB: ============== END OF LOAD BALANCING =============== 48032.8 LDB: =============== DONE WITH MIGRATION ================ 48032.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48033.1 LDB: Largest compute 1282 load 0.042623 is 14.1% of average load 0.301479 LDB: Average compute 0.010263 is 3.4% of average load 0.301479 LDB: TIME 48033.1 LOAD: AVG 0.301479 MAX 0.338696 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48033.1 LOAD: AVG 0.301479 MAX 0.338696 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48033.1 LOAD: AVG 0.301479 MAX 0.318057 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48033.1 LDB: =============== DONE WITH MIGRATION ================ 48033.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48138000 -343.748 392.757 -76.5874 392.757 -256.448 145.61 -76.5874 145.61 -571.914 GPRESSURE: 48138000 -259.776 467.809 -296.314 145.456 -250.513 -22.2895 -142.718 186.172 -583.422 PRESSAVG: 48138000 34.0153 -64.5474 -6.17792 -64.5474 -9.40085 -94.042 -6.17792 -94.042 -3.77836 GPRESSAVG: 48138000 34.7271 -67.2384 -8.51955 -64.7878 -7.52 -91.865 -5.35043 -91.5926 -3.56706 TIMING: 48138000 CPU: 48035.1, 0.00848911/step Wall: 48035.1, 0.00848911/step, 4.39076 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48138000 1836.1546 10261.9653 6848.7271 79.4517 -67668.8105 -665.7188 0.0000 0.0000 21890.5173 -27417.7133 309.3937 -49308.2306 -27242.4136 310.3322 -390.7033 -364.5705 309023.9450 6.9454 7.8800 PRESSURE: 48138500 -137.811 -284.357 -68.0839 -284.357 -163.238 133.13 -68.0839 133.13 438.274 GPRESSURE: 48138500 -103.258 -249.146 -86.1381 -329.032 -42.9591 98.1658 -56.4283 19.4323 425.768 PRESSAVG: 48138500 -13.3789 6.38837 23.361 6.38837 68.5686 -60.6498 23.361 -60.6498 -15.6043 GPRESSAVG: 48138500 -15.7231 7.00537 23.0612 4.06526 72.7801 -60.5437 23.4824 -59.6028 -13.5945 TIMING: 48138500 CPU: 48039.3, 0.00856734/step Wall: 48039.3, 0.00856734/step, 4.43003 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48138500 1873.6444 10366.7792 6830.4994 70.5716 -67659.4993 -823.9189 0.0000 0.0000 21900.8815 -27441.0421 309.5402 -49341.9236 -27275.9447 309.1653 45.7415 93.1836 309253.3535 13.1951 14.4875 PRESSURE: 48139000 -532.273 -335.745 140.052 -335.745 -590.635 192.175 140.052 192.175 -245.112 GPRESSURE: 48139000 -470.297 -326.805 98.4954 -474.592 -589.654 229.081 -26.5451 240.062 -344.427 PRESSAVG: 48139000 65.2074 -14.8878 7.41096 -14.8878 -62.6117 -37.2267 7.41096 -37.2267 13.8163 GPRESSAVG: 48139000 66.1345 -14.0861 5.99589 -14.1468 -63.4175 -35.8931 8.44573 -36.9033 15.8583 TIMING: 48139000 CPU: 48043.6, 0.00849469/step Wall: 48043.6, 0.00849469/step, 4.39128 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48139000 1861.2680 10338.7552 6854.9158 97.7155 -67729.2226 -713.6952 0.0000 0.0000 22201.5168 -27088.7467 313.7893 -49290.2635 -26909.8697 310.0904 -456.0067 -468.1258 311482.2655 5.4706 6.1918 LDB: ============= START OF LOAD BALANCING ============== 48046.4 LDB: ============== END OF LOAD BALANCING =============== 48046.4 LDB: =============== DONE WITH MIGRATION ================ 48046.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48046.8 LDB: Largest compute 1392 load 0.041242 is 13.8% of average load 0.298885 LDB: Average compute 0.010238 is 3.4% of average load 0.298885 LDB: TIME 48046.8 LOAD: AVG 0.298885 MAX 0.330684 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48046.8 LOAD: AVG 0.298885 MAX 0.330684 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48046.8 LOAD: AVG 0.298885 MAX 0.314457 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48046.8 LDB: =============== DONE WITH MIGRATION ================ 48046.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48139500 760.366 196.876 156.109 196.876 538.251 -155.217 156.109 -155.217 481.017 GPRESSURE: 48139500 624.713 145.22 15.4374 425.77 737.57 -181.567 64.6196 -239.35 434.501 PRESSAVG: 48139500 55.8136 9.04031 -37.5957 9.04031 -9.04008 20.1946 -37.5957 20.1946 7.37534 GPRESSAVG: 48139500 54.6722 5.39053 -39.8954 7.00417 -8.73912 21.085 -38.2616 19.6038 7.42744 TIMING: 48139500 CPU: 48047.8, 0.0084783/step Wall: 48047.8, 0.0084783/step, 4.38163 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48139500 1801.7622 10444.6958 6885.9508 79.9903 -67715.2824 -677.4645 0.0000 0.0000 22083.3937 -27096.9541 312.1198 -49180.3478 -26927.0484 312.2182 593.2113 598.9282 310357.6447 18.0496 17.7869 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 -213.771 191.84 -66.7676 191.84 -517.375 470.309 -66.7676 470.309 -405.436 GPRESSURE: 48140000 -313.693 89.3276 -36.3497 214.352 -427.926 474.765 -64.7069 430.9 -342.119 PRESSAVG: 48140000 12.6808 33.3912 26.3961 33.3912 -77.2306 -9.95165 26.3961 -9.95165 19.3764 GPRESSAVG: 48140000 13.3983 34.2424 27.408 33.4762 -76.9702 -8.51428 26.7077 -8.90152 16.7217 TIMING: 48140000 CPU: 48052.1, 0.0084455/step Wall: 48052.1, 0.0084455/step, 4.36351 hours remaining, 3875.628906 MB of memory 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 1843.7583 10377.3493 6912.6309 88.3959 -67636.1664 -627.2114 0.0000 0.0000 21874.5635 -27166.6799 309.1683 -49041.2435 -26989.2523 310.6813 -378.8605 -361.2458 311170.0485 -15.0578 -15.6168 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48140000 PRESSURE: 48140500 256.297 116.346 -184.309 116.346 330.958 302.475 -184.309 302.475 -330.448 GPRESSURE: 48140500 65.108 -6.0078 -45.1869 -85.3427 342.478 227.079 -12.8032 342.412 -134.834 PRESSAVG: 48140500 64.588 -59.4968 -32.9159 -59.4968 -17.7043 36.9048 -32.9159 36.9048 20.3736 GPRESSAVG: 48140500 62.6972 -60.196 -34.9313 -58.7582 -19.9901 33.6349 -31.25 38.4744 20.1856 TIMING: 48140500 CPU: 48056.3, 0.00840501/step Wall: 48056.3, 0.00840501/step, 4.34142 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48140500 1852.6759 10286.6155 6857.8208 82.4284 -67467.8943 -768.0145 0.0000 0.0000 22094.8661 -27061.5020 312.2819 -49156.3681 -26888.4703 310.1238 85.6022 90.9172 310009.5728 22.4191 20.9642 LDB: ============= START OF LOAD BALANCING ============== 48059.9 LDB: ============== END OF LOAD BALANCING =============== 48059.9 LDB: =============== DONE WITH MIGRATION ================ 48059.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48060.2 LDB: Largest compute 3236 load 0.041054 is 13.7% of average load 0.300260 LDB: Average compute 0.010280 is 3.4% of average load 0.300260 LDB: TIME 48060.2 LOAD: AVG 0.30026 MAX 0.324272 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48060.2 LOAD: AVG 0.30026 MAX 0.324272 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48060.2 LOAD: AVG 0.30026 MAX 0.316426 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48060.3 LDB: =============== DONE WITH MIGRATION ================ 48060.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48141000 251.222 -179.603 -100.319 -179.603 171.055 -266.683 -100.319 -266.683 130.167 GPRESSURE: 48141000 133.55 -323.399 -163.565 1.50568 332.293 -88.5939 -103.247 -271.643 142.145 PRESSAVG: 48141000 50.7817 -67.4221 -3.52765 -67.4221 -80.1439 -4.41534 -3.52765 -4.41534 27.3424 GPRESSAVG: 48141000 51.4748 -69.853 -0.921578 -66.8977 -79.2499 -2.51617 -2.95923 -3.42628 28.3466 TIMING: 48141000 CPU: 48060.5, 0.00842738/step Wall: 48060.5, 0.00842738/step, 4.35181 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48141000 1832.7375 10394.5725 6833.7489 75.2069 -67623.9437 -574.9173 0.0000 0.0000 21996.4399 -27066.1555 310.8908 -49062.5953 -26897.9467 311.7063 184.1481 202.6628 310725.1950 -0.6732 0.1905 PRESSURE: 48141500 -547.403 133.947 162.671 133.947 -496.744 -83.8156 162.671 -83.8156 26.8344 GPRESSURE: 48141500 -423.779 229.648 112.224 34.6355 -513.978 -338.082 40.1179 116.205 -0.714871 PRESSAVG: 48141500 61.7557 -87.0467 -16.3996 -87.0467 -86.2887 -6.31463 -16.3996 -6.31463 17.5708 GPRESSAVG: 48141500 61.5895 -84.8913 -15.638 -86.9851 -86.9458 -6.56544 -16.6445 -7.41059 16.8261 TIMING: 48141500 CPU: 48064.7, 0.00842766/step Wall: 48064.7, 0.00842766/step, 4.35078 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48141500 1889.6559 10375.1305 6826.0536 105.2665 -67824.4564 -498.7627 0.0000 0.0000 22070.8304 -27056.2823 311.9422 -49127.1127 -26880.4386 311.8417 -339.1043 -312.8240 310919.1003 -2.3207 -2.8434 PRESSURE: 48142000 -355.499 -105.845 -511.246 -105.845 -218.856 149.312 -511.246 149.312 -436.011 GPRESSURE: 48142000 -209.881 -86.2498 -490.352 -107.769 -284.31 232.826 -336.182 260.941 -450.375 PRESSAVG: 48142000 77.2613 -47.3972 25.6583 -47.3972 -26.0316 -26.6347 25.6583 -26.6347 -1.60716 GPRESSAVG: 48142000 76.8785 -48.2327 26.0395 -46.4105 -22.898 -26.4006 26.7261 -26.6126 -1.27201 TIMING: 48142000 CPU: 48068.9, 0.00847529/step Wall: 48068.9, 0.00847529/step, 4.37419 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48142000 1896.5846 10395.2052 6823.9359 96.2006 -67624.3581 -666.6914 0.0000 0.0000 22084.8847 -26994.2385 312.1409 -49079.1232 -26819.7166 311.5855 -336.7886 -314.8554 312709.8183 16.5409 17.5695 LDB: ============= START OF LOAD BALANCING ============== 48073.4 LDB: ============== END OF LOAD BALANCING =============== 48073.4 LDB: =============== DONE WITH MIGRATION ================ 48073.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48073.8 LDB: Largest compute 1458 load 0.041984 is 14.0% of average load 0.300165 LDB: Average compute 0.010234 is 3.4% of average load 0.300165 LDB: TIME 48073.8 LOAD: AVG 0.300165 MAX 0.333267 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48073.8 LOAD: AVG 0.300165 MAX 0.333267 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48073.8 LOAD: AVG 0.300165 MAX 0.316017 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48073.8 LDB: =============== DONE WITH MIGRATION ================ 48073.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48142500 -114.481 -222.731 501.806 -222.731 -61.5269 10.0334 501.806 10.0334 -539.373 GPRESSURE: 48142500 -196.891 -216.774 524.489 -170.565 106.421 -97.4097 520.557 -24.2298 -533.772 PRESSAVG: 48142500 48.0966 -40.0246 22.6905 -40.0246 -52.0393 19.8191 22.6905 19.8191 -21.2298 GPRESSAVG: 48142500 48.8903 -39.0541 19.7327 -40.0931 -51.5947 19.1957 22.7581 20.0357 -20.5657 TIMING: 48142500 CPU: 48073.2, 0.00847559/step Wall: 48073.2, 0.00847559/step, 4.37317 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48142500 1834.2480 10244.2067 6818.7060 87.5254 -67489.6404 -658.8118 0.0000 0.0000 22005.7533 -27158.0126 311.0224 -49163.7660 -26978.5438 311.2783 -238.4605 -208.0807 311089.5925 -8.3908 -7.7567 PRESSURE: 48143000 589.701 -395.85 289.787 -395.85 76.0291 -529.689 289.787 -529.689 287.465 GPRESSURE: 48143000 514.798 -262.684 359.327 -220.237 133.24 -246.876 22.5732 -441.492 317.396 PRESSAVG: 48143000 40.2561 -74.7114 17.5079 -74.7114 -0.337306 -6.31622 17.5079 -6.31622 8.88099 GPRESSAVG: 48143000 43.0594 -76.3456 19.1923 -74.006 0.100862 -6.49708 17.7277 -5.1771 8.48565 TIMING: 48143000 CPU: 48077.3, 0.00837268/step Wall: 48077.3, 0.00837268/step, 4.31891 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48143000 1855.8570 10365.1312 6791.1259 81.6233 -67851.5346 -435.3831 0.0000 0.0000 22004.8153 -27188.3651 311.0092 -49193.1804 -27014.7485 311.4984 317.7318 321.8115 312629.6192 16.2666 17.2153 PRESSURE: 48143500 -461.704 186.099 75.4699 186.099 305.085 -354.005 75.4699 -354.005 -395.682 GPRESSURE: 48143500 -344.31 130.271 180.885 -82.3267 196.767 -435.594 97.6478 -438.182 -387.591 PRESSAVG: 48143500 22.5853 -64.6399 1.84009 -64.6399 -11.6877 64.0893 1.84009 64.0893 -3.99261 GPRESSAVG: 48143500 21.9913 -62.8446 -1.88434 -66.4533 -11.3538 60.536 2.55276 65.2328 -2.6574 TIMING: 48143500 CPU: 48081.6, 0.00844144/step Wall: 48081.6, 0.00844144/step, 4.3532 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48143500 1841.3667 10354.6948 6846.4017 98.7000 -67958.1016 -614.0993 0.0000 0.0000 21906.7025 -27524.3352 309.6225 -49431.0377 -27346.9466 310.3083 -184.1003 -178.3781 310990.5963 2.3017 2.6600 LDB: ============= START OF LOAD BALANCING ============== 48086.9 LDB: ============== END OF LOAD BALANCING =============== 48086.9 LDB: =============== DONE WITH MIGRATION ================ 48086.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48087.3 LDB: Largest compute 1282 load 0.040006 is 13.4% of average load 0.298621 LDB: Average compute 0.010228 is 3.4% of average load 0.298621 LDB: TIME 48087.3 LOAD: AVG 0.298621 MAX 0.320873 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48087.3 LOAD: AVG 0.298621 MAX 0.320873 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48087.3 LOAD: AVG 0.298621 MAX 0.314382 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48087.3 LDB: =============== DONE WITH MIGRATION ================ 48087.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48144000 -389.864 166.477 -186.087 166.477 -383.302 -310.569 -186.087 -310.569 -65.1639 GPRESSURE: 48144000 -413.981 265.424 -241.69 -204.459 -353.831 -193.907 -103.14 -425.347 -51.3826 PRESSAVG: 48144000 26.5481 -33.5931 -4.16366 -33.5931 -38.5209 -31.8637 -4.16366 -31.8637 -10.0245 GPRESSAVG: 48144000 25.4218 -29.521 -4.05625 -31.5232 -37.835 -30.9671 -4.2267 -31.8371 -9.96643 TIMING: 48144000 CPU: 48085.8, 0.00848203/step Wall: 48085.8, 0.00848203/step, 4.37296 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48144000 1851.4960 10365.3729 6858.7846 83.1453 -67919.2747 -473.3910 0.0000 0.0000 21825.0223 -27408.8446 308.4681 -49233.8669 -27231.8345 309.8522 -279.4434 -273.0650 310669.8947 -7.3324 -7.4599 PRESSURE: 48144500 -207.437 173.664 -161.32 173.664 67.694 -128.721 -161.32 -128.721 352.319 GPRESSURE: 48144500 -131.41 31.609 -321.819 211.939 53.8818 -21.0165 -111.531 98.675 397.957 PRESSAVG: 48144500 5.43876 -90.0578 -7.89829 -90.0578 -31.0843 -17.0213 -7.89829 -17.0213 17.0715 GPRESSAVG: 48144500 4.99765 -93.5055 -9.61898 -88.4037 -30.0988 -16.8034 -8.27043 -14.5516 17.7552 TIMING: 48144500 CPU: 48090, 0.00839126/step Wall: 48090, 0.00839126/step, 4.325 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48144500 1805.9971 10337.8325 6822.7268 88.3626 -67932.0882 -612.2385 0.0000 0.0000 21977.6926 -27511.7150 310.6258 -49489.4077 -27336.5907 308.5527 70.8588 106.8094 310085.9613 -2.8580 -2.4486 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 -222.004 -370.736 94.2191 -370.736 -227.393 58.6039 94.2191 58.6039 140.162 GPRESSURE: 48145000 -173.013 -488.629 205.788 -304.411 -115.948 -17.5891 39.4575 -61.037 54.7884 PRESSAVG: 48145000 -5.34327 -47.311 70.3803 -47.311 -11.0298 -27.704 70.3803 -27.704 15.2988 GPRESSAVG: 48145000 -5.12958 -49.0284 71.5323 -46.74 -10.7072 -26.7003 69.6911 -28.2101 14.1571 TIMING: 48145000 CPU: 48094.2, 0.00842648/step Wall: 48094.2, 0.00842648/step, 4.34198 hours remaining, 3875.628906 MB of memory 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 1829.5966 10420.2074 6868.5390 86.5140 -67874.7421 -705.8523 0.0000 0.0000 21893.1466 -27482.5908 309.4309 -49375.7374 -27308.1685 309.2644 -103.0786 -78.0575 309568.9968 -0.3581 -0.5599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48145000 PRESSURE: 48145500 -295.974 -56.211 10.604 -56.211 -563.067 313.21 10.604 313.21 -485.972 GPRESSURE: 48145500 -300.866 -111.912 111.434 -106.962 -454.124 292.343 -115.062 240.263 -556.354 PRESSAVG: 48145500 -58.587 1.55586 82.5922 1.55586 1.40467 32.95 82.5922 32.95 11.8293 GPRESSAVG: 48145500 -59.4696 0.716256 84.0726 1.27057 1.90242 30.0987 84.1249 35.3762 12.2817 TIMING: 48145500 CPU: 48098.5, 0.0085/step Wall: 48098.5, 0.00849999/step, 4.37868 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48145500 1897.4257 10256.9840 6869.4122 65.5346 -67682.1419 -682.8378 0.0000 0.0000 21826.5185 -27449.1048 308.4892 -49275.6233 -27276.1449 309.2589 -448.3375 -437.1147 311569.7238 -15.1177 -15.0952 LDB: ============= START OF LOAD BALANCING ============== 48100.4 LDB: ============== END OF LOAD BALANCING =============== 48100.4 LDB: =============== DONE WITH MIGRATION ================ 48100.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48100.8 LDB: Largest compute 1458 load 0.041143 is 13.7% of average load 0.299258 LDB: Average compute 0.010223 is 3.4% of average load 0.299258 LDB: TIME 48100.8 LOAD: AVG 0.299258 MAX 0.325438 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48100.8 LOAD: AVG 0.299258 MAX 0.325438 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48100.8 LOAD: AVG 0.299258 MAX 0.315639 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48100.8 LDB: =============== DONE WITH MIGRATION ================ 48100.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48146000 -409.628 132.212 -189.12 132.212 169.099 81.6935 -189.12 81.6935 -138.556 GPRESSURE: 48146000 -220.311 227.415 -343.415 371.823 149.221 21.053 -309.673 59.6072 -195.193 PRESSAVG: 48146000 -86.1549 -96.1946 -6.5788 -96.1946 64.3183 33.2262 -6.5788 33.2262 7.89058 GPRESSAVG: 48146000 -86.7149 -98.2456 -6.69865 -94.15 63.0037 34.5612 -7.76495 32.3756 6.33626 TIMING: 48146000 CPU: 48102.7, 0.00846486/step Wall: 48102.7, 0.00846486/step, 4.3594 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48146000 1902.4265 10326.9954 6848.1235 83.8549 -67945.2319 -435.9033 0.0000 0.0000 21846.1776 -27373.5575 308.7671 -49219.7350 -27208.4270 308.7822 -126.3615 -88.7612 311764.6341 -4.6487 -5.7916 PRESSURE: 48146500 -266.353 -149.639 186.525 -149.639 -27.2402 56.2859 186.525 56.2859 -340.931 GPRESSURE: 48146500 -220.892 -237.561 256.64 -75.2593 -75.8645 216.758 -14.7059 57.015 -221.628 PRESSAVG: 48146500 -24.0012 -59.5276 -66.786 -59.5276 62.648 -18.1849 -66.786 -18.1849 13.2539 GPRESSAVG: 48146500 -25.1213 -60.5769 -65.5381 -58.9548 62.9246 -19.2263 -68.6696 -17.4311 11.7881 TIMING: 48146500 CPU: 48106.9, 0.00843739/step Wall: 48106.9, 0.0084374/step, 4.34409 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48146500 1933.7237 10396.1065 6860.2191 69.7097 -67946.9388 -490.4092 0.0000 0.0000 21820.0814 -27357.5075 308.3982 -49177.5889 -27193.1744 309.0741 -211.5081 -172.7948 310654.1818 17.3002 16.5305 PRESSURE: 48147000 -347.65 77.5803 72.8492 77.5803 -536.667 -57.0882 72.8492 -57.0882 -168.842 GPRESSURE: 48147000 -400.665 -52.2853 31.2637 94.9429 -580.478 -149.202 99.6805 -235.312 -41.3291 PRESSAVG: 48147000 37.2506 12.8353 -7.96328 12.8353 25.442 9.91361 -7.96328 9.91361 35.6694 GPRESSAVG: 48147000 35.1522 14.1345 -9.87616 13.1282 24.1116 8.17523 -7.22855 10.6591 37.2264 TIMING: 48147000 CPU: 48111.2, 0.0084833/step Wall: 48111.2, 0.0084833/step, 4.36654 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48147000 1890.0616 10387.2398 6819.1815 78.3678 -67572.2278 -840.0504 0.0000 0.0000 21899.6946 -27337.7330 309.5234 -49237.4276 -27163.8180 310.0336 -351.0529 -340.8239 310649.3557 32.7873 32.1634 LDB: ============= START OF LOAD BALANCING ============== 48114 LDB: ============== END OF LOAD BALANCING =============== 48114 LDB: =============== DONE WITH MIGRATION ================ 48114 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48114.3 LDB: Largest compute 2942 load 0.043206 is 14.4% of average load 0.299522 LDB: Average compute 0.010240 is 3.4% of average load 0.299522 LDB: TIME 48114.3 LOAD: AVG 0.299522 MAX 0.322404 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48114.3 LOAD: AVG 0.299522 MAX 0.322404 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48114.3 LOAD: AVG 0.299522 MAX 0.315502 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48114.3 LDB: =============== DONE WITH MIGRATION ================ 48114.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48147500 201.275 -95.3415 417.731 -95.3415 -286.353 -84.213 417.731 -84.213 -397.658 GPRESSURE: 48147500 239.59 -14.7302 332.279 -100.525 -273.357 71.334 273.935 -225.424 -415.984 PRESSAVG: 48147500 38.0893 -31.7346 26.6155 -31.7346 -28.962 -27.4233 26.6155 -27.4233 -21.1162 GPRESSAVG: 48147500 37.258 -29.9275 28.0513 -32.4242 -28.0388 -26.6662 24.4945 -30.7833 -20.7367 TIMING: 48147500 CPU: 48115.4, 0.00845553/step Wall: 48115.4, 0.00845553/step, 4.35107 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48147500 1898.5097 10349.0341 6831.0309 83.2971 -67767.0509 -667.3496 0.0000 0.0000 21924.8559 -27347.6728 309.8791 -49272.5287 -27173.7991 310.3426 -160.9120 -149.9170 310686.5905 -3.9963 -3.8392 PRESSURE: 48148000 186.853 142.31 161.316 142.31 -548.85 160.918 161.316 160.918 271.839 GPRESSURE: 48148000 142.325 216.148 234.94 114.066 -401.114 223.165 43.6819 -9.37625 231.502 PRESSAVG: 48148000 72.0634 -45.4141 -42.5991 -45.4141 -27.1257 22.5063 -42.5991 22.5063 4.78397 GPRESSAVG: 48148000 70.2288 -44.872 -42.3995 -47.1316 -28.3597 21.4309 -41.9506 22.259 6.12605 TIMING: 48148000 CPU: 48119.7, 0.00853777/step Wall: 48119.7, 0.00853777/step, 4.39221 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48148000 1887.9438 10247.9711 6853.2480 87.3478 -67749.3808 -761.9934 0.0000 0.0000 22182.5956 -27252.2679 313.5219 -49434.8635 -27075.5311 310.3616 -30.0528 -9.0959 310791.7428 16.5739 15.9984 PRESSURE: 48148500 -803.491 -26.7749 222.116 -26.7749 88.0548 174.476 222.116 174.476 536.821 GPRESSURE: 48148500 -768.312 -40.7965 78.555 139.836 79.4685 160.071 90.7289 -53.1171 544.072 PRESSAVG: 48148500 19.1129 -37.6657 4.7352 -37.6657 -54.1703 62.226 4.7352 62.226 -22.6479 GPRESSAVG: 48148500 19.7051 -38.0197 4.74783 -36.7609 -55.6379 62.4306 3.38456 64.2572 -24.0577 TIMING: 48148500 CPU: 48123.9, 0.00847817/step Wall: 48123.9, 0.00847817/step, 4.36037 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48148500 1883.3326 10352.5757 6796.8330 75.2809 -67804.6433 -541.9605 0.0000 0.0000 21581.9322 -27656.6494 305.0323 -49238.5816 -27494.1977 309.5472 -59.5386 -48.2571 312337.4154 -19.2351 -19.9968 LDB: ============= START OF LOAD BALANCING ============== 48127.5 LDB: ============== END OF LOAD BALANCING =============== 48127.5 LDB: =============== DONE WITH MIGRATION ================ 48127.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48127.9 LDB: Largest compute 130 load 0.042450 is 14.2% of average load 0.298468 LDB: Average compute 0.010196 is 3.4% of average load 0.298468 LDB: TIME 48127.9 LOAD: AVG 0.298468 MAX 0.322083 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48127.9 LOAD: AVG 0.298468 MAX 0.322083 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48127.9 LOAD: AVG 0.298468 MAX 0.314292 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48127.9 LDB: =============== DONE WITH MIGRATION ================ 48127.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48149000 178.399 147.765 -106.347 147.765 75.2033 275.737 -106.347 275.737 -586.478 GPRESSURE: 48149000 125.069 106.517 37.6834 -0.425236 115.344 350.067 -410.965 153.318 -489.479 PRESSAVG: 48149000 13.9301 3.21277 -11.9611 3.21277 -34.5535 12.7337 -11.9611 12.7337 -10.3751 GPRESSAVG: 48149000 14.0217 3.65072 -11.0576 4.25372 -34.0279 14.1505 -11.7239 8.67479 -9.96179 TIMING: 48149000 CPU: 48128.1, 0.00845816/step Wall: 48128.1, 0.00845816/step, 4.3489 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48149000 1874.7261 10317.2622 6767.7384 72.3747 -67781.0727 -550.9582 0.0000 0.0000 21888.2316 -27411.6978 309.3614 -49299.9294 -27228.9782 308.7739 -110.9585 -83.0220 311520.8357 -10.3328 -9.9893 PRESSURE: 48149500 451.263 -341.079 245.463 -341.079 60.9058 72.1879 245.463 72.1879 625.791 GPRESSURE: 48149500 416.56 -407.225 173.07 -425.62 7.76759 101.694 306.881 3.17721 745.437 PRESSAVG: 48149500 47.5657 -24.0188 -16.2191 -24.0188 -108.384 -41.8604 -16.2191 -41.8604 27.3737 GPRESSAVG: 48149500 49.208 -24.9341 -18.8157 -25.4891 -108.245 -41.0363 -16.1705 -41.5197 27.9182 TIMING: 48149500 CPU: 48132.3, 0.00841738/step Wall: 48132.3, 0.00841738/step, 4.32677 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48149500 1843.8992 10434.4508 6841.1112 90.7753 -67903.3929 -538.8600 0.0000 0.0000 21849.9511 -27382.0653 308.8204 -49232.0164 -27215.6342 309.0667 379.3197 389.9215 310361.4833 -11.1482 -10.3729 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 159.055 44.474 -46.0511 44.474 -36.4642 355.877 -46.0511 355.877 145.606 GPRESSURE: 48150000 247.376 49.0141 -124.216 -151.028 -3.11814 232.052 74.2438 234.608 62.8987 PRESSAVG: 48150000 83.8027 -23.9394 24.4435 -23.9394 -40.7788 -6.84024 24.4435 -6.84024 31.4326 GPRESSAVG: 48150000 82.9794 -25.1967 24.7734 -23.7909 -40.5832 -5.90226 24.6606 -6.27627 30.8603 TIMING: 48150000 CPU: 48136.6, 0.0084856/step Wall: 48136.6, 0.0084856/step, 4.36066 hours remaining, 3875.628906 MB of memory 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 1890.7935 10335.7470 6858.9309 89.4137 -68246.8812 -382.7561 0.0000 0.0000 21815.5870 -27639.1652 308.3347 -49454.7522 -27480.5372 308.9400 89.3990 102.3855 310223.0005 24.8188 24.4188 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48150000 LDB: ============= START OF LOAD BALANCING ============== 48141.1 LDB: ============== END OF LOAD BALANCING =============== 48141.1 LDB: =============== DONE WITH MIGRATION ================ 48141.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48141.4 LDB: Largest compute 2942 load 0.043922 is 14.7% of average load 0.299350 LDB: Average compute 0.010230 is 3.4% of average load 0.299350 LDB: TIME 48141.4 LOAD: AVG 0.29935 MAX 0.328191 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48141.4 LOAD: AVG 0.29935 MAX 0.328191 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48141.4 LOAD: AVG 0.29935 MAX 0.315584 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48141.4 LDB: =============== DONE WITH MIGRATION ================ 48141.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48150500 -25.0687 -66.5768 -241.677 -66.5768 84.0664 -29.0956 -241.677 -29.0956 48.1169 GPRESSURE: 48150500 -70.0244 -33.6644 -231.5 -56.0245 174.122 -112.16 -32.3667 -41.8258 54.5491 PRESSAVG: 48150500 53.0307 -57.6271 5.74661 -57.6271 -69.8802 -79.6919 5.74661 -79.6919 -1.55556 GPRESSAVG: 48150500 53.9158 -57.8194 4.71872 -56.4257 -67.355 -79.6121 7.63125 -79.0517 -1.93036 TIMING: 48150500 CPU: 48140.8, 0.00847272/step Wall: 48140.8, 0.00847272/step, 4.35286 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48150500 1940.4659 10268.4920 6795.5577 92.0867 -68068.3219 -433.0844 0.0000 0.0000 21745.9574 -27658.8465 307.3506 -49404.8039 -27497.3691 308.6462 35.7049 52.8823 310829.2579 -6.1350 -5.1232 PRESSURE: 48151000 -288.532 -250.792 -134.669 -250.792 -688.115 -541.003 -134.669 -541.003 8.80276 GPRESSURE: 48151000 -319.857 -126.93 -96.0898 -298.848 -562.565 -648.109 -295.111 -369.367 -68.7097 PRESSAVG: 48151000 76.8185 -7.8643 44.2852 -7.8643 -2.02483 20.3866 44.2852 20.3866 38.3617 GPRESSAVG: 48151000 75.3873 -10.7915 44.9603 -6.5196 -1.24191 19.776 44.1393 23.9979 37.9552 TIMING: 48151000 CPU: 48145, 0.00839926/step Wall: 48145, 0.00839926/step, 4.31395 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48151000 1868.7192 10303.1797 6846.6068 88.9607 -67738.3821 -687.1842 0.0000 0.0000 22087.3317 -27230.7683 312.1755 -49318.1000 -27057.2782 309.5263 -322.6146 -317.0439 311126.5235 37.7185 37.3669 PRESSURE: 48151500 181.429 -39.6536 103.575 -39.6536 536.812 381.167 103.575 381.167 232.426 GPRESSURE: 48151500 129.853 -3.69284 21.4463 -184.814 446.148 262.241 233.404 523.777 368.603 PRESSAVG: 48151500 62.9427 -52.074 18.2185 -52.074 -8.01975 -42.9772 18.2185 -42.9772 27.5531 GPRESSAVG: 48151500 63.8622 -50.5857 21.3362 -51.4688 -8.77262 -42.6407 19.6057 -42.3082 27.758 TIMING: 48151500 CPU: 48149.2, 0.00841895/step Wall: 48149.2, 0.00841895/step, 4.3229 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48151500 1815.9672 10344.6959 6867.7057 100.9419 -67628.6521 -589.5701 0.0000 0.0000 21993.5326 -27095.3788 310.8497 -49088.9114 -26926.6946 310.8111 316.8887 314.8684 311809.0313 27.4920 27.6159 LDB: ============= START OF LOAD BALANCING ============== 48154.5 LDB: ============== END OF LOAD BALANCING =============== 48154.5 LDB: =============== DONE WITH MIGRATION ================ 48154.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48154.9 LDB: Largest compute 1480 load 0.042501 is 14.2% of average load 0.299704 LDB: Average compute 0.010231 is 3.4% of average load 0.299704 LDB: TIME 48154.9 LOAD: AVG 0.299704 MAX 0.327758 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48154.9 LOAD: AVG 0.299704 MAX 0.327758 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48154.9 LOAD: AVG 0.299704 MAX 0.316156 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48154.9 LDB: =============== DONE WITH MIGRATION ================ 48154.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48152000 -20.7122 102.052 282.494 102.052 -607.875 -170.496 282.494 -170.496 -547.518 GPRESSURE: 48152000 -335.619 91.7773 310.803 82.4503 -267.91 -209.193 317.624 -232.487 -477.391 PRESSAVG: 48152000 25.0708 -73.359 30.609 -73.359 -44.9076 -4.04588 30.609 -4.04588 -7.84665 GPRESSAVG: 48152000 25.1626 -73.9731 32.0993 -73.1054 -45.6228 -4.67308 28.7265 -4.17064 -7.18614 TIMING: 48152000 CPU: 48153.4, 0.0084152/step Wall: 48153.4, 0.0084152/step, 4.3198 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48152000 1830.9642 10304.1100 6899.5771 72.5972 -67785.2028 -633.8514 0.0000 0.0000 21838.9782 -27472.8275 308.6653 -49311.8057 -27295.3000 309.8391 -392.0350 -360.3064 312006.2646 -9.2278 -9.2154 PRESSURE: 48152500 193.592 -84.3019 169.949 -84.3019 197.097 76.3801 169.949 76.3801 992.472 GPRESSURE: 48152500 229.014 -84.1984 231.448 -196.135 205.466 -54.4916 171.247 94.6433 968.812 PRESSAVG: 48152500 -0.728763 -42.3443 70.2037 -42.3443 -51.2861 -36.5265 70.2037 -36.5265 13.2359 GPRESSAVG: 48152500 2.47691 -43.3233 67.4331 -42.4976 -52.8003 -34.7325 69.9152 -35.9531 12.6816 TIMING: 48152500 CPU: 48157.6, 0.00840423/step Wall: 48157.6, 0.00840423/step, 4.313 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48152500 1882.3385 10253.6130 6852.9409 93.5935 -67785.0616 -584.6209 0.0000 0.0000 21852.6554 -27434.5412 308.8586 -49287.1966 -27260.0750 309.8553 461.0535 467.7641 311248.0053 -12.9263 -12.5473 PRESSURE: 48153000 245.467 35.9673 144.052 35.9673 424.981 -164.573 144.052 -164.573 162.91 GPRESSURE: 48153000 242.003 32.2249 229.46 -98.8344 367.468 -352.598 239.873 -78.1164 250.773 PRESSAVG: 48153000 -22.0593 -32.2081 -10.885 -32.2081 2.06132 -21.2891 -10.885 -21.2891 -3.48148 GPRESSAVG: 48153000 -23.9141 -31.6446 -7.94823 -33.0137 3.52168 -24.2808 -11.9552 -21.1553 -3.07026 TIMING: 48153000 CPU: 48161.8, 0.00838657/step Wall: 48161.8, 0.00838657/step, 4.30278 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48153000 1861.0289 10303.6091 6833.5361 85.6748 -67758.6680 -519.3403 0.0000 0.0000 21980.7072 -27213.4521 310.6685 -49194.1593 -27045.3339 308.6493 277.7857 286.7480 311208.0630 -7.8265 -7.8209 PRESSURE: 48153500 -44.6283 111.738 -109.02 111.738 -235.09 -4.40824 -109.02 -4.40824 -40.7425 GPRESSURE: 48153500 134.563 -133.509 -82.8919 227.072 -169.13 -64.7414 -349.576 140.066 -224.833 PRESSAVG: 48153500 -96.0884 -26.0966 -84.8653 -26.0966 78.4192 -13.659 -84.8653 -13.659 2.7304 GPRESSAVG: 48153500 -95.7015 -25.229 -86.6767 -26.7548 80.0237 -12.9223 -84.9947 -14.9683 2.80417 TIMING: 48153500 CPU: 48166, 0.00845245/step Wall: 48166, 0.00845245/step, 4.3354 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48153500 1838.2397 10472.2461 6830.7175 88.9794 -67908.7142 -427.5504 0.0000 0.0000 21954.6295 -27151.4524 310.2999 -49106.0819 -26981.4362 310.2447 -106.8201 -86.4667 312202.5104 -4.9796 -4.2912 LDB: ============= START OF LOAD BALANCING ============== 48168 LDB: ============== END OF LOAD BALANCING =============== 48168 LDB: =============== DONE WITH MIGRATION ================ 48168 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48168.4 LDB: Largest compute 1480 load 0.043843 is 14.7% of average load 0.299217 LDB: Average compute 0.010189 is 3.4% of average load 0.299217 LDB: TIME 48168.4 LOAD: AVG 0.299217 MAX 0.325865 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48168.4 LOAD: AVG 0.299217 MAX 0.325865 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48168.4 LOAD: AVG 0.299217 MAX 0.315135 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48168.4 LDB: =============== DONE WITH MIGRATION ================ 48168.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48154000 -14.4972 59.4108 104.38 59.4108 -258.127 6.52832 104.38 6.52832 251.175 GPRESSURE: 48154000 -97.2438 -159.871 101.579 33.7609 -97.4305 -76.7356 -219.33 141.603 205.023 PRESSAVG: 48154000 -32.3326 -57.1775 -60.3593 -57.1775 16.1427 1.37754 -60.3593 1.37754 -7.71186 GPRESSAVG: 48154000 -33.5085 -57.8358 -59.905 -55.5374 15.3086 3.66882 -62.2765 0.651185 -6.62091 TIMING: 48154000 CPU: 48170.3, 0.00846968/step Wall: 48170.3, 0.00846967/step, 4.34306 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48154000 1897.4908 10470.5861 6841.0295 70.9409 -67682.3458 -572.3045 0.0000 0.0000 21961.9902 -27012.6128 310.4039 -48974.6030 -26836.8614 310.7079 -7.1498 3.4494 311929.3192 -7.9673 -8.2736 PRESSURE: 48154500 -492.439 31.7384 -37.5633 31.7384 -550.523 262.417 -37.5633 262.417 138.194 GPRESSURE: 48154500 -502.419 50.8837 -60.8084 71.95 -522.52 272.997 108.426 165.39 181.78 PRESSAVG: 48154500 6.70874 -70.011 -7.86673 -70.011 -13.839 -27.0598 -7.86673 -27.0598 -5.36631 GPRESSAVG: 48154500 7.20359 -70.2262 -7.867 -69.2276 -13.4471 -27.3542 -6.6502 -27.4612 -6.11974 TIMING: 48154500 CPU: 48174.5, 0.00848603/step Wall: 48174.5, 0.00848603/step, 4.35027 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48154500 1914.9337 10410.5302 6810.5866 90.4897 -67678.8294 -538.1187 0.0000 0.0000 21978.7363 -27011.6716 310.6406 -48990.4080 -26826.0856 311.2704 -301.5893 -281.0530 313051.5773 -4.1655 -4.1211 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 425.425 8.24122 8.77462 8.24122 44.9581 -323.524 8.77462 -323.524 383.828 GPRESSURE: 48155000 378.257 103.286 -27.6544 -102.937 157.419 -302.652 67.9542 -557.949 372.163 PRESSAVG: 48155000 6.14009 6.2712 -57.6638 6.2712 4.46843 20.8655 -57.6638 20.8655 14.1922 GPRESSAVG: 48155000 6.71133 6.62698 -58.3065 5.70083 4.10383 23.3162 -56.922 18.9619 14.4594 TIMING: 48155000 CPU: 48178.7, 0.00844315/step Wall: 48178.7, 0.00844315/step, 4.32711 hours remaining, 3875.628906 MB of memory 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 1927.5723 10616.4146 6886.6090 81.9198 -67932.3619 -428.2548 0.0000 0.0000 22025.3790 -26822.7220 311.2998 -48848.1010 -26655.7684 311.8204 284.7370 302.6130 310518.6608 8.2669 8.4248 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48155000 LDB: ============= START OF LOAD BALANCING ============== 48181.6 LDB: ============== END OF LOAD BALANCING =============== 48181.6 LDB: =============== DONE WITH MIGRATION ================ 48181.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48181.9 LDB: Largest compute 1378 load 0.042249 is 14.1% of average load 0.299370 LDB: Average compute 0.010227 is 3.4% of average load 0.299370 LDB: TIME 48181.9 LOAD: AVG 0.29937 MAX 0.328446 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48181.9 LOAD: AVG 0.29937 MAX 0.328446 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48181.9 LOAD: AVG 0.29937 MAX 0.315686 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48181.9 LDB: =============== DONE WITH MIGRATION ================ 48181.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48155500 -168.274 289.778 212.309 289.778 -464.78 -382.625 212.309 -382.625 -394.899 GPRESSURE: 48155500 -116.757 175.141 147.032 373.299 -491.553 -284.192 226.125 -384.428 -378.33 PRESSAVG: 48155500 4.78825 56.4711 68.2854 56.4711 -15.3915 -9.23584 68.2854 -9.23584 3.61221 GPRESSAVG: 48155500 5.06952 57.3255 68.8465 54.903 -15.8284 -10.9565 69.4531 -8.35216 4.34707 TIMING: 48155500 CPU: 48183, 0.00849424/step Wall: 48183, 0.00849423/step, 4.35212 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48155500 1944.6119 10416.8638 6830.2715 84.4723 -67680.1234 -703.0510 0.0000 0.0000 22135.1260 -26971.8288 312.8510 -49106.9548 -26799.4043 312.7724 -342.6509 -328.8801 311374.6039 -2.3303 -2.1373 PRESSURE: 48156000 -17.3006 -185.566 -223.737 -185.566 445.614 -82.8702 -223.737 -82.8702 397.169 GPRESSURE: 48156000 78.6595 87.709 -27.4346 -123.018 498.219 -204.925 -135.729 -135.297 298.511 PRESSAVG: 48156000 5.25384 11.5438 31.7055 11.5438 4.54482 -58.3415 31.7055 -58.3415 -12.034 GPRESSAVG: 48156000 5.79779 13.9114 32.2385 11.3501 3.78345 -59.0651 29.5923 -59.2866 -10.6694 TIMING: 48156000 CPU: 48187.2, 0.00838068/step Wall: 48187.2, 0.00838068/step, 4.29277 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48156000 1854.1991 10428.3748 6801.5559 87.2481 -67574.4828 -511.1060 0.0000 0.0000 21975.2540 -26938.9570 310.5914 -48914.2110 -26765.4565 311.4079 275.1608 291.7967 311539.3953 -0.7451 -0.3627 PRESSURE: 48156500 672.915 -289.151 291.337 -289.151 -121.797 -147.149 291.337 -147.149 -221.168 GPRESSURE: 48156500 639.169 -228.434 119.303 -406.903 22.5811 -31.6874 331.861 -67.2294 -299.144 PRESSAVG: 48156500 11.8139 -36.784 32.4903 -36.784 34.609 -50.7618 32.4903 -50.7618 -24.971 GPRESSAVG: 48156500 13.5919 -37.5918 32.8034 -37.974 33.4373 -50.9507 31.6119 -48.7339 -25.2069 TIMING: 48156500 CPU: 48191.4, 0.00841413/step Wall: 48191.4, 0.00841413/step, 4.30874 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48156500 1884.0252 10370.7307 6837.0718 79.0356 -67655.7930 -490.1861 0.0000 0.0000 22023.5577 -26951.5581 311.2741 -48975.1158 -26784.4191 311.2423 109.9833 120.8688 310358.3873 7.1507 7.2741 LDB: ============= START OF LOAD BALANCING ============== 48195.1 LDB: ============== END OF LOAD BALANCING =============== 48195.1 LDB: =============== DONE WITH MIGRATION ================ 48195.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48195.4 LDB: Largest compute 89 load 0.043225 is 14.4% of average load 0.300085 LDB: Average compute 0.010253 is 3.4% of average load 0.300085 LDB: TIME 48195.4 LOAD: AVG 0.300085 MAX 0.334096 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48195.4 LOAD: AVG 0.300085 MAX 0.334096 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48195.4 LOAD: AVG 0.300085 MAX 0.316547 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48195.4 LDB: =============== DONE WITH MIGRATION ================ 48195.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48157000 656.825 -8.23975 -188.002 -8.23975 196.185 -277.841 -188.002 -277.841 607.707 GPRESSURE: 48157000 660.943 254.793 -140.199 -146.447 301.229 -200.343 -254.329 -292.706 521.543 PRESSAVG: 48157000 7.95022 -66.6101 -19.7317 -66.6101 5.24229 -69.8605 -19.7317 -69.8605 -37.4254 GPRESSAVG: 48157000 5.68869 -66.6692 -19.6788 -65.9948 5.86056 -68.4383 -18.3085 -71.2009 -37.5058 TIMING: 48157000 CPU: 48195.6, 0.00850543/step Wall: 48195.6, 0.00850543/step, 4.35431 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48157000 1864.3586 10377.3470 6795.6005 79.0088 -67645.7824 -584.6930 0.0000 0.0000 22128.0911 -26986.0695 312.7515 -49114.1606 -26819.8962 311.8884 486.9056 494.5715 310416.7864 -8.0776 -8.6522 PRESSURE: 48157500 319.004 238.258 -515.088 238.258 -817.515 80.2225 -515.088 80.2225 -511.487 GPRESSURE: 48157500 203.516 187.017 -290.473 251.411 -685.681 300.752 -590.244 127.37 -458.591 PRESSAVG: 48157500 82.5486 -53.2407 -25.3176 -53.2407 17.6821 -65.65 -25.3176 -65.65 10.9752 GPRESSAVG: 48157500 81.1309 -53.9379 -25.7691 -56.0132 19.6444 -66.6858 -23.1824 -63.7609 9.26624 TIMING: 48157500 CPU: 48199.9, 0.00844207/step Wall: 48199.9, 0.00844207/step, 4.3207 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48157500 1837.8388 10290.0548 6852.5008 90.2437 -67510.7727 -679.0560 0.0000 0.0000 21856.1784 -27263.0121 308.9084 -49119.1905 -27087.8038 310.1309 -336.6661 -313.5853 310600.8951 37.0686 36.6805 PRESSURE: 48158000 353.325 135.772 -115.133 135.772 -685.465 -96.3419 -115.133 -96.3419 450.536 GPRESSURE: 48158000 264.78 48.4972 -29.7227 72.5972 -709.375 104.57 -260.313 -88.8098 516.333 PRESSAVG: 48158000 -8.75346 -39.6295 -40.3618 -39.6295 -32.5227 -32.3859 -40.3618 -32.3859 -9.69493 GPRESSAVG: 48158000 -8.57257 -39.8099 -40.263 -40.6989 -34.2823 -30.3153 -40.5371 -34.7595 -8.58707 TIMING: 48158000 CPU: 48204.1, 0.00838953/step Wall: 48204.1, 0.00838953/step, 4.29264 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48158000 1854.9719 10478.8649 6788.3957 88.0491 -67696.2928 -482.7118 0.0000 0.0000 22007.0266 -26961.6964 311.0404 -48968.7230 -26805.5189 310.9408 39.4652 23.9129 311891.3611 -16.9904 -17.1473 LDB: ============= START OF LOAD BALANCING ============== 48208.5 LDB: ============== END OF LOAD BALANCING =============== 48208.5 LDB: =============== DONE WITH MIGRATION ================ 48208.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48208.9 LDB: Largest compute 1532 load 0.041840 is 14.0% of average load 0.299242 LDB: Average compute 0.010223 is 3.4% of average load 0.299242 LDB: TIME 48208.9 LOAD: AVG 0.299242 MAX 0.320775 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48208.9 LOAD: AVG 0.299242 MAX 0.320775 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48208.9 LOAD: AVG 0.299242 MAX 0.315339 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48208.9 LDB: =============== DONE WITH MIGRATION ================ 48208.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48158500 22.8461 -257.131 72.8178 -257.131 496.387 14.3027 72.8178 14.3027 -404.84 GPRESSURE: 48158500 20.7309 -153.086 58.7016 -272.17 551.297 -107.654 273.077 -56.9779 -463.853 PRESSAVG: 48158500 12.1086 -19.647 -29.7363 -19.647 41.6963 -40.6437 -29.7363 -40.6437 -29.9011 GPRESSAVG: 48158500 11.7158 -19.8077 -30.0157 -19.3926 42.3143 -42.2703 -26.2899 -41.6603 -30.8256 TIMING: 48158500 CPU: 48208.3, 0.00840171/step Wall: 48208.3, 0.00840171/step, 4.29771 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48158500 1926.1978 10462.5155 6866.6416 82.1919 -68034.8519 -517.8194 0.0000 0.0000 21964.3051 -27250.8195 310.4366 -49215.1246 -27079.4644 310.4627 38.1312 36.0583 310936.6523 7.9679 7.7349 PRESSURE: 48159000 -128.474 -61.3255 98.5595 -61.3255 62.9328 -124.618 98.5595 -124.618 264.973 GPRESSURE: 48159000 -2.88789 -153.741 12.932 -3.46214 -1.09959 -299.212 130 -67.4226 240.39 PRESSAVG: 48159000 -44.5314 -14.9738 -7.1726 -14.9738 22.8566 10.2006 -7.1726 10.2006 -13.8238 GPRESSAVG: 48159000 -45.6071 -15.1074 -6.87676 -14.9878 23.098 9.68516 -9.60193 11.083 -13.3703 TIMING: 48159000 CPU: 48212.4, 0.00837032/step Wall: 48212.4, 0.00837032/step, 4.28049 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48159000 1875.1118 10307.6053 6857.8546 83.1089 -67706.0894 -561.7920 0.0000 0.0000 21972.7907 -27171.4102 310.5566 -49144.2008 -27007.5481 310.5355 66.4772 78.8008 312478.2800 -11.8329 -11.9598 PRESSURE: 48159500 -480.612 -168.316 191.079 -168.316 -482.628 -17.7726 191.079 -17.7726 -293.626 GPRESSURE: 48159500 -468.703 91.0387 264.705 -112.499 -372.799 -69.6357 264.875 3.03248 -385.027 PRESSAVG: 48159500 -27.3954 15.1535 -34.9634 15.1535 55.7796 -41.8658 -34.9634 -41.8658 28.599 GPRESSAVG: 48159500 -26.9465 16.3627 -32.7772 13.7558 54.1596 -45.6947 -34.9462 -41.2479 26.7714 TIMING: 48159500 CPU: 48216.7, 0.00840955/step Wall: 48216.7, 0.00840955/step, 4.29938 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48159500 1898.4893 10325.7958 6861.3443 91.4643 -68113.1221 -545.2779 0.0000 0.0000 21873.8801 -27607.4261 309.1586 -49481.3062 -27432.9946 309.6002 -418.9553 -408.8432 311217.3590 18.9944 17.9948 LDB: ============= START OF LOAD BALANCING ============== 48222 LDB: ============== END OF LOAD BALANCING =============== 48222 LDB: =============== DONE WITH MIGRATION ================ 48222 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48222.3 LDB: Largest compute 1480 load 0.044006 is 14.7% of average load 0.299364 LDB: Average compute 0.010215 is 3.4% of average load 0.299364 LDB: TIME 48222.3 LOAD: AVG 0.299364 MAX 0.323709 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48222.3 LOAD: AVG 0.299364 MAX 0.323709 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48222.3 LOAD: AVG 0.299364 MAX 0.315663 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48222.3 LDB: =============== DONE WITH MIGRATION ================ 48222.3 Info: useSync: 1 useProxySync: 0 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 356.654 188.854 -134.771 188.854 209.067 -299.639 -134.771 -299.639 701.435 GPRESSURE: 48160000 270.004 74.6703 -78.5141 249.622 338.321 -246.009 -154.795 59.1095 717.213 PRESSAVG: 48160000 -70.1555 47.2881 -26.2735 47.2881 36.9788 20.8264 -26.2735 20.8264 -3.16846 GPRESSAVG: 48160000 -69.9177 47.4108 -26.06 48.4723 34.8013 22.2673 -27.1758 22.0844 -3.74121 TIMING: 48160000 CPU: 48220.9, 0.00839713/step Wall: 48220.9, 0.00839713/step, 4.29186 hours remaining, 3875.628906 MB of memory 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 1868.2539 10521.0102 6818.2187 79.5135 -68117.1601 -354.2165 0.0000 0.0000 21677.4188 -27506.9615 306.3819 -49184.3802 -27337.2844 309.0110 422.3856 441.8459 309773.0567 -12.1151 -12.9525 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48160000 PRESSURE: 48160500 235.443 -393.338 269.424 -393.338 195.748 -354.827 269.424 -354.827 -608.984 GPRESSURE: 48160500 81.7988 -291.617 256.561 -225.092 303.394 -352.684 223.684 -287.093 -539.5 PRESSAVG: 48160500 -29.179 -25.8221 42.6397 -25.8221 10.2453 15.2773 42.6397 15.2773 26.1336 GPRESSAVG: 48160500 -27.5879 -25.1161 42.1025 -26.1767 7.81448 15.4171 41.0431 14.1257 25.6803 TIMING: 48160500 CPU: 48225, 0.00837126/step Wall: 48225, 0.00837126/step, 4.27748 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48160500 1830.0685 10297.2827 6793.0601 78.2060 -67881.1313 -436.7766 0.0000 0.0000 21940.1381 -27379.1525 310.0951 -49319.2907 -27207.9185 309.4494 -59.2644 -51.4357 311440.4225 2.4000 1.9690 PRESSURE: 48161000 414.593 -373.779 -95.6377 -373.779 -125.123 -23.5217 -95.6377 -23.5217 -488.265 GPRESSURE: 48161000 369.156 -541.066 -106.803 -284.83 44.5864 -53.1555 -205.788 -24.3475 -567.681 PRESSAVG: 48161000 -31.4471 -18.5186 9.51986 -18.5186 58.9634 -13.9864 9.51986 -13.9864 2.8945 GPRESSAVG: 48161000 -30.0871 -19.7992 9.04607 -17.4857 58.8102 -16.0823 8.56197 -13.3943 3.02217 TIMING: 48161000 CPU: 48229.2, 0.0083698/step Wall: 48229.2, 0.0083698/step, 4.27557 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48161000 1893.3151 10401.1657 6820.8431 84.0966 -67857.3780 -369.6832 0.0000 0.0000 21849.8224 -27177.8184 308.8186 -49027.6408 -27008.6765 309.3286 -66.2649 -51.3128 311611.5781 10.1369 10.5818 PRESSURE: 48161500 -306.6 145.038 150.173 145.038 -649.046 -89.1205 150.173 -89.1205 -209.608 GPRESSURE: 48161500 -341.759 118.84 148.929 74.1972 -643.289 -55.8865 132.379 -4.79118 -85.1368 PRESSAVG: 48161500 -2.47195 -31.7595 19.6795 -31.7595 -0.975131 47.1142 19.6795 47.1142 -5.51618 GPRESSAVG: 48161500 -0.592985 -32.1616 17.9504 -30.452 -0.277631 48.5585 20.5172 46.228 -5.54814 TIMING: 48161500 CPU: 48233.4, 0.00840076/step Wall: 48233.4, 0.00840076/step, 4.29022 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48161500 1863.4144 10378.5501 6835.3433 97.1774 -67842.3694 -452.5031 0.0000 0.0000 21982.6424 -27137.7449 310.6958 -49120.3873 -26964.2842 310.5692 -388.4179 -356.7282 313260.2166 -2.9878 -2.1396 LDB: ============= START OF LOAD BALANCING ============== 48235.4 LDB: ============== END OF LOAD BALANCING =============== 48235.4 LDB: =============== DONE WITH MIGRATION ================ 48235.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48235.7 LDB: Largest compute 1480 load 0.044334 is 14.9% of average load 0.298161 LDB: Average compute 0.010162 is 3.4% of average load 0.298161 LDB: TIME 48235.7 LOAD: AVG 0.298161 MAX 0.322308 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48235.7 LOAD: AVG 0.298161 MAX 0.322308 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48235.7 LOAD: AVG 0.298161 MAX 0.314429 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48235.7 LDB: =============== DONE WITH MIGRATION ================ 48235.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48162000 -543.814 401.021 -42.4819 401.021 -810.359 10.5683 -42.4819 10.5683 -383.145 GPRESSURE: 48162000 -443.238 330.22 -68.9108 453.931 -946.002 6.62457 -45.0562 97.3664 -311.149 PRESSAVG: 48162000 -52.0737 52.7415 2.74016 52.7415 44.1889 55.5158 2.74016 55.5158 17.7219 GPRESSAVG: 48162000 -50.5838 52.0199 4.32604 53.3205 44.9916 55.5559 4.52411 54.0782 18.3402 TIMING: 48162000 CPU: 48237.6, 0.00844722/step Wall: 48237.6, 0.00844722/step, 4.31277 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48162000 1888.8991 10247.6488 6778.4306 85.6427 -67612.8962 -689.2071 0.0000 0.0000 21948.1579 -27353.3243 310.2084 -49301.4822 -27182.7058 309.8012 -579.1060 -566.7964 312446.1158 3.2790 4.2494 PRESSURE: 48162500 -351.949 41.141 263.129 41.141 725.513 128.156 263.129 128.156 386.14 GPRESSURE: 48162500 -336.025 78.3674 337.977 -46.2679 661.422 243.611 -28.7295 58.6704 449.26 PRESSAVG: 48162500 -84.7285 81.3677 -113.399 81.3677 42.7574 74.0723 -113.399 74.0723 8.69322 GPRESSAVG: 48162500 -83.1723 82.352 -112.07 78.605 43.9829 74.0952 -114.464 77.6603 8.56056 TIMING: 48162500 CPU: 48241.8, 0.00838657/step Wall: 48241.8, 0.00838657/step, 4.28065 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48162500 1876.8810 10399.9353 6815.5763 79.8298 -67662.0136 -721.3802 0.0000 0.0000 21949.0722 -27262.0992 310.2213 -49211.1714 -27097.8661 309.9010 253.2347 258.2191 310338.8433 -11.0926 -10.2096 PRESSURE: 48163000 115.734 -130.234 -265.944 -130.234 157.884 -44.8822 -265.944 -44.8822 703.11 GPRESSURE: 48163000 244.464 -77.589 -179.825 -58.1775 154.77 78.4155 -142.976 28.7868 668.758 PRESSAVG: 48163000 29.9965 -13.5577 -41.8143 -13.5577 -5.31454 33.9036 -41.8143 33.9036 13.6666 GPRESSAVG: 48163000 31.1231 -15.1669 -40.9056 -12.8147 -7.14744 36.7217 -41.7755 32.9906 13.7421 TIMING: 48163000 CPU: 48246, 0.00842074/step Wall: 48246, 0.00842074/step, 4.29692 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48163000 1825.7223 10360.2359 6796.8067 92.2065 -67731.5248 -505.5557 0.0000 0.0000 21796.9750 -27365.1341 308.0716 -49162.1091 -27209.4278 309.5788 325.5761 355.9975 311920.6516 12.7829 12.5726 LDB: ============= START OF LOAD BALANCING ============== 48248.9 LDB: ============== END OF LOAD BALANCING =============== 48248.9 LDB: =============== DONE WITH MIGRATION ================ 48248.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48249.2 LDB: Largest compute 1532 load 0.041492 is 13.9% of average load 0.298858 LDB: Average compute 0.010180 is 3.4% of average load 0.298858 LDB: TIME 48249.2 LOAD: AVG 0.298858 MAX 0.322627 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48249.2 LOAD: AVG 0.298858 MAX 0.322627 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48249.2 LOAD: AVG 0.298858 MAX 0.315267 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48249.2 LDB: =============== DONE WITH MIGRATION ================ 48249.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48163500 -52.8227 -151.026 -8.92513 -151.026 355.417 -50.1084 -8.92513 -50.1084 458.087 GPRESSURE: 48163500 -127.814 -179.941 89.2991 -125.155 326.953 -181.197 -169.251 -207.832 553.972 PRESSAVG: 48163500 41.2703 -62.8135 -70.9351 -62.8135 -69.9994 34.1855 -70.9351 34.1855 -26.8033 GPRESSAVG: 48163500 41.6482 -61.7768 -69.8403 -63.5568 -66.9582 33.3411 -71.7999 35.6164 -26.7681 TIMING: 48163500 CPU: 48250.3, 0.00842829/step Wall: 48250.3, 0.00842828/step, 4.2996 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48163500 1779.5567 10331.5596 6772.9825 91.0908 -67791.6579 -525.7144 0.0000 0.0000 22095.4345 -27246.7483 312.2900 -49342.1828 -27079.2468 309.0608 253.5604 251.0367 311336.4883 -18.5108 -17.3594 PRESSURE: 48164000 645.675 358.846 113.262 358.846 501.364 239.747 113.262 239.747 951.958 GPRESSURE: 48164000 813.545 283.443 198.763 358.501 282.945 228.874 40.3601 297.224 1042.03 PRESSAVG: 48164000 78.6929 -32.0765 -39.7327 -32.0765 -49.9336 18.6615 -39.7327 18.6615 20.2314 GPRESSAVG: 48164000 80.6368 -34.2323 -41.361 -30.624 -50.0711 20.0575 -40.634 17.1038 20.9552 TIMING: 48164000 CPU: 48254.5, 0.00839441/step Wall: 48254.5, 0.00839441/step, 4.28115 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48164000 1845.9365 10377.4585 6809.0264 74.5751 -67777.9975 -545.2005 0.0000 0.0000 22134.6171 -27081.5844 312.8438 -49216.2014 -26909.7808 311.5413 699.6657 712.8394 309699.4067 16.3302 17.1736 PRESSURE: 48164500 -157.211 -239.835 -178.273 -239.835 169.012 -326.066 -178.273 -326.066 -169.495 GPRESSURE: 48164500 -98.5822 -120.059 -249.94 -191.747 118.582 -263.481 -239.068 -404.814 -135.511 PRESSAVG: 48164500 -43.8823 19.0194 13.9035 19.0194 10.2115 61.0509 13.9035 61.0509 -28.4986 GPRESSAVG: 48164500 -43.2276 22.3133 14.3729 17.8111 7.85597 59.6703 14.3183 59.9668 -27.4554 TIMING: 48164500 CPU: 48258.7, 0.0083903/step Wall: 48258.7, 0.00839031/step, 4.27789 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48164500 1859.8859 10367.5128 6782.2829 89.8731 -67623.7421 -674.2690 0.0000 0.0000 21955.7391 -27242.7171 310.3156 -49198.4562 -27067.6159 310.8805 -52.5645 -38.5039 310822.6026 -20.7231 -20.9423 LDB: ============= START OF LOAD BALANCING ============== 48262.3 LDB: ============== END OF LOAD BALANCING =============== 48262.3 LDB: =============== DONE WITH MIGRATION ================ 48262.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48262.6 LDB: Largest compute 1260 load 0.041384 is 13.8% of average load 0.299571 LDB: Average compute 0.010221 is 3.4% of average load 0.299571 LDB: TIME 48262.6 LOAD: AVG 0.299571 MAX 0.320597 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48262.6 LOAD: AVG 0.299571 MAX 0.320597 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48262.6 LOAD: AVG 0.299571 MAX 0.315677 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48262.6 LDB: =============== DONE WITH MIGRATION ================ 48262.6 Info: useSync: 1 useProxySync: 0 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 -222.049 -77.9284 -299.395 -77.9284 -473.172 -72.0826 -299.395 -72.0826 -275.516 GPRESSURE: 48165000 -222.237 -173.988 -531.766 -81.6889 -280.678 68.7691 -5.95907 -83.7266 -393.635 PRESSAVG: 48165000 -21.8835 28.3201 -39.6141 28.3201 14.1028 21.5363 -39.6141 21.5363 5.44358 GPRESSAVG: 48165000 -22.4895 28.5616 -40.3872 29.3507 15.3436 23.1004 -38.4496 22.2891 4.288 TIMING: 48165000 CPU: 48262.9, 0.00844431/step Wall: 48262.9, 0.00844431/step, 4.30425 hours remaining, 3875.628906 MB of memory 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 1864.2613 10432.8236 6851.2640 84.2541 -67481.1078 -836.8675 0.0000 0.0000 21895.7654 -27189.6068 309.4679 -49085.3722 -27024.5636 310.0626 -323.5789 -298.8502 311171.8777 -0.7790 -0.9526 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48165000 PRESSURE: 48165500 245.014 4.05572 -143.233 4.05572 105.86 -286.813 -143.233 -286.813 -89.8404 GPRESSURE: 48165500 417.471 -52.8244 -89.266 -20.7171 11.3083 -456.389 67.0405 93.2925 -109.616 PRESSAVG: 48165500 -0.819476 -49.2607 27.8182 -49.2607 -3.73835 4.21351 27.8182 4.21351 12.1996 GPRESSAVG: 48165500 0.179314 -49.2985 29.5106 -48.7445 -4.15034 2.84689 29.2934 2.8337 11.4301 TIMING: 48165500 CPU: 48267.1, 0.00843189/step Wall: 48267.1, 0.00843189/step, 4.29675 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48165500 1835.7861 10377.7290 6814.0425 98.7534 -67856.6851 -550.2537 0.0000 0.0000 21971.6591 -27308.9688 310.5406 -49280.6278 -27141.5648 309.9998 87.0110 106.3877 310287.6620 2.5472 2.4864 PRESSURE: 48166000 562.481 199.532 -228.078 199.532 831.63 161.648 -228.078 161.648 -290.246 GPRESSURE: 48166000 510.092 325.102 -223.904 145.95 892.761 185.216 -69.9852 79.601 -296.1 PRESSAVG: 48166000 -9.98115 -3.48865 40.8578 -3.48865 10.4085 6.86639 40.8578 6.86639 16.2916 GPRESSAVG: 48166000 -11.4996 -4.28496 40.8274 -4.70793 10.7272 6.84151 38.1688 7.66117 16.7597 TIMING: 48166000 CPU: 48271.3, 0.00842054/step Wall: 48271.3, 0.00842054/step, 4.2898 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48166000 1792.0272 10373.8444 6866.1260 77.5870 -67678.0538 -710.0791 0.0000 0.0000 21782.7778 -27495.7706 307.8710 -49278.5484 -27329.7760 308.2703 367.9553 368.9178 310857.2309 5.5730 5.3291 LDB: ============= START OF LOAD BALANCING ============== 48275.8 LDB: ============== END OF LOAD BALANCING =============== 48275.8 LDB: =============== DONE WITH MIGRATION ================ 48275.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48276.2 LDB: Largest compute 1106 load 0.043295 is 14.5% of average load 0.299248 LDB: Average compute 0.010214 is 3.4% of average load 0.299248 LDB: TIME 48276.2 LOAD: AVG 0.299248 MAX 0.324715 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48276.2 LOAD: AVG 0.299248 MAX 0.324715 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48276.2 LOAD: AVG 0.299248 MAX 0.315382 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48276.2 LDB: =============== DONE WITH MIGRATION ================ 48276.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48166500 258.041 -249.093 -276.262 -249.093 525.792 209.515 -276.262 209.515 255.396 GPRESSURE: 48166500 211.394 -169.806 -360.135 -432.272 627.544 255.769 -309.566 199.164 267.991 PRESSAVG: 48166500 -20.2903 -3.92565 42.9224 -3.92565 23.2263 34.9845 42.9224 34.9845 13.7778 GPRESSAVG: 48166500 -21.3203 -5.34614 43.1053 -2.56376 22.7337 33.4078 40.7629 33.4433 14.2834 TIMING: 48166500 CPU: 48275.5, 0.00847098/step Wall: 48275.5, 0.00847098/step, 4.31432 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48166500 1832.3115 10338.7859 6859.8589 79.5146 -67911.3268 -387.6488 0.0000 0.0000 21936.5289 -27251.9758 310.0441 -49188.5047 -27083.2097 309.3614 346.4096 368.9765 311667.4135 5.5713 5.2322 PRESSURE: 48167000 309.929 182.403 445.414 182.403 460.524 -326.162 445.414 -326.162 -172.17 GPRESSURE: 48167000 417.417 79.447 532.704 256.764 513.233 -333.313 398.521 -292.796 -261.891 PRESSAVG: 48167000 -57.2882 76.1747 16.5577 76.1747 55.8155 28.0382 16.5577 28.0382 -0.924033 GPRESSAVG: 48167000 -56.3626 75.244 18.2448 76.3239 55.5996 29.6373 18.0838 27.235 -2.28182 TIMING: 48167000 CPU: 48279.7, 0.0084036/step Wall: 48279.7, 0.0084036/step, 4.27884 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48167000 1888.4757 10335.2994 6844.3228 76.8600 -67857.5270 -533.9951 0.0000 0.0000 21852.6682 -27393.8960 308.8588 -49246.5642 -27215.7042 309.3778 199.4279 222.9195 311399.1741 -0.7989 -1.0149 PRESSURE: 48167500 540.401 102.428 14.3572 102.428 293.96 492.735 14.3572 492.735 -272.029 GPRESSURE: 48167500 584.183 118.164 156.081 217.983 304.507 428.086 117.192 440.131 -287.321 PRESSAVG: 48167500 20.6426 33.5315 -54.3933 33.5315 9.08773 4.47237 -54.3933 4.47237 -28.0245 GPRESSAVG: 48167500 21.2722 33.7444 -55.4377 34.5966 10.0829 5.88778 -53.6665 5.2688 -26.4996 TIMING: 48167500 CPU: 48283.9, 0.00840614/step Wall: 48283.9, 0.00840614/step, 4.27896 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48167500 1892.0662 10390.4959 6809.4522 84.0262 -67762.6250 -559.1778 0.0000 0.0000 21945.9752 -27199.7872 310.1776 -49145.7623 -27027.6360 309.8278 187.4439 200.4560 310856.5689 0.5686 1.6185 LDB: ============= START OF LOAD BALANCING ============== 48289.3 LDB: ============== END OF LOAD BALANCING =============== 48289.3 LDB: =============== DONE WITH MIGRATION ================ 48289.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48289.6 LDB: Largest compute 1136 load 0.042880 is 14.3% of average load 0.300174 LDB: Average compute 0.010225 is 3.4% of average load 0.300174 LDB: TIME 48289.6 LOAD: AVG 0.300174 MAX 0.327284 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48289.6 LOAD: AVG 0.300174 MAX 0.327284 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48289.6 LOAD: AVG 0.300174 MAX 0.316496 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48289.6 LDB: =============== DONE WITH MIGRATION ================ 48289.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48168000 -90.3412 385.119 260.423 385.119 432.511 -85.529 260.423 -85.529 148.82 GPRESSURE: 48168000 -11.3571 149.039 254.107 303.623 358.407 -125.038 315.925 0.198661 163.413 PRESSAVG: 48168000 22.4226 7.32618 8.80249 7.32618 31.345 14.1084 8.80249 14.1084 -21.3477 GPRESSAVG: 48168000 22.8714 7.61035 7.73102 7.47914 30.5176 16.7624 6.84242 14.9996 -21.5675 TIMING: 48168000 CPU: 48288.2, 0.0084608/step Wall: 48288.2, 0.0084608/step, 4.30561 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48168000 1830.1542 10240.6838 6830.5403 102.7851 -67606.4734 -789.8726 0.0000 0.0000 21881.0914 -27511.0911 309.2605 -49392.1825 -27338.4455 308.7575 163.6633 170.1546 310388.4979 10.8066 10.6072 PRESSURE: 48168500 -320.663 -54.3468 -168.887 -54.3468 70.9396 121.21 -168.887 121.21 -157.505 GPRESSURE: 48168500 -124.403 -67.4958 -163.249 -151.634 -138.38 0.380386 -85.5729 67.1703 -19.3206 PRESSAVG: 48168500 -91.3079 17.1921 51.0475 17.1921 34.6163 3.31762 51.0475 3.31762 12.8626 GPRESSAVG: 48168500 -92.794 18.1824 48.0226 13.9557 35.6295 3.87002 51.2405 2.29607 11.2489 TIMING: 48168500 CPU: 48292.4, 0.00838289/step Wall: 48292.4, 0.00838289/step, 4.2648 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48168500 1903.3865 10400.6523 6786.0376 75.8421 -68103.8050 -380.5309 0.0000 0.0000 21816.4366 -27501.9807 308.3467 -49318.4173 -27326.4345 308.7552 -135.7428 -94.0347 310543.1335 -14.6097 -15.3052 PRESSURE: 48169000 -639.71 -28.0879 -142.11 -28.0879 -532.723 38.0673 -142.11 38.0673 -357.202 GPRESSURE: 48169000 -589.796 -63.2259 -163.824 -200.4 -416.738 126.284 -287.278 -34.3462 -465.235 PRESSAVG: 48169000 -46.3225 0.693102 -12.3563 0.693102 -1.46061 -16.3626 -12.3563 -16.3626 14.1452 GPRESSAVG: 48169000 -45.6212 -0.0222741 -11.5764 2.08232 -1.86754 -17.5587 -13.5053 -17.382 14.6748 TIMING: 48169000 CPU: 48296.6, 0.00842268/step Wall: 48296.6, 0.00842268/step, 4.28387 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48169000 1893.7871 10246.0335 6745.2576 84.6446 -68057.7322 -499.0387 0.0000 0.0000 21955.4973 -27631.5508 310.3121 -49587.0481 -27457.5182 309.1060 -509.8782 -490.5895 310625.1914 -11.2126 -10.9380 PRESSURE: 48169500 29.0469 -53.4049 116.779 -53.4049 -7.96799 -15.106 116.779 -15.106 -143.203 GPRESSURE: 48169500 -2.37764 109.105 142.835 -62.7753 -144.873 -133.248 -17.5325 166.2 -6.8072 PRESSAVG: 48169500 4.79789 26.7561 31.7601 26.7561 55.5981 -3.46421 31.7601 -3.46421 19.8429 GPRESSAVG: 48169500 4.73812 26.6879 29.8293 26.2136 55.1832 -5.01097 31.2198 -4.26771 20.1242 TIMING: 48169500 CPU: 48300.8, 0.00846535/step Wall: 48300.8, 0.00846535/step, 4.3044 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48169500 1912.1090 10315.9519 6781.4116 86.8746 -68107.7025 -487.0179 0.0000 0.0000 21823.6657 -27674.7078 308.4489 -49498.3735 -27505.4736 308.3985 -40.7082 -51.3527 308910.9107 26.7463 26.6818 LDB: ============= START OF LOAD BALANCING ============== 48302.8 LDB: ============== END OF LOAD BALANCING =============== 48302.8 LDB: =============== DONE WITH MIGRATION ================ 48302.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48303.1 LDB: Largest compute 1480 load 0.044410 is 14.8% of average load 0.299829 LDB: Average compute 0.010251 is 3.4% of average load 0.299829 LDB: TIME 48303.1 LOAD: AVG 0.299829 MAX 0.322771 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48303.1 LOAD: AVG 0.299829 MAX 0.322771 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48303.1 LOAD: AVG 0.299829 MAX 0.315938 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48303.1 LDB: =============== DONE WITH MIGRATION ================ 48303.1 Info: useSync: 1 useProxySync: 0 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 57.7484 -374.448 53.6518 -374.448 347.297 17.7705 53.6518 17.7705 296.929 GPRESSURE: 48170000 60.6186 -277.936 131.042 -414.145 369.718 62.5806 198.373 280.438 252.824 PRESSAVG: 48170000 -83.4228 -22.1716 41.0856 -22.1716 61.18 50.845 41.0856 50.845 5.30607 GPRESSAVG: 48170000 -83.2584 -23.667 42.5207 -23.2002 61.2524 50.9192 39.5986 49.5338 6.53677 TIMING: 48170000 CPU: 48305.1, 0.00848734/step Wall: 48305.1, 0.00848734/step, 4.3144 hours remaining, 3875.628906 MB of memory 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 1851.7890 10441.1504 6818.0276 84.4828 -67805.4755 -647.7960 0.0000 0.0000 21829.6158 -27428.2060 308.5330 -49257.8218 -27270.8926 308.2307 233.9914 227.7203 309724.3046 -5.6456 -5.1564 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48170000 PRESSURE: 48170500 323.223 489.114 -433.324 489.114 -285.441 618.071 -433.324 618.071 -290.85 GPRESSURE: 48170500 70.6764 266.576 -221.128 510.889 -109.721 539.567 -256.652 614.247 -126.98 PRESSAVG: 48170500 -7.17754 0.508697 15.2047 0.508697 40.4084 18.8138 15.2047 18.8138 21.7108 GPRESSAVG: 48170500 -8.33364 2.03774 16.1497 2.92126 40.6131 19.0216 16.9259 17.8312 23.0202 TIMING: 48170500 CPU: 48309.3, 0.00841257/step Wall: 48309.3, 0.00841257/step, 4.27522 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48170500 1895.8662 10294.6724 6801.9349 93.7107 -67732.9730 -673.9920 0.0000 0.0000 21889.9086 -27430.8721 309.3851 -49320.7807 -27261.3862 310.0062 -84.3560 -55.3415 310394.6975 18.3139 18.4332 PRESSURE: 48171000 -165.476 -237.981 -61.7159 -237.981 559.299 316.596 -61.7159 316.596 -13.1929 GPRESSURE: 48171000 -39.7815 -263.971 -112.254 -365.03 461.546 182.366 -2.05446 393.649 13.0749 PRESSAVG: 48171000 59.6692 -28.0793 -6.10349 -28.0793 -18.948 -50.3623 -6.10349 -50.3623 -22.8132 GPRESSAVG: 48171000 60.8127 -26.538 -5.78563 -29.686 -19.1715 -49.8088 -5.83866 -49.6289 -23.3884 TIMING: 48171000 CPU: 48313.5, 0.00842107/step Wall: 48313.5, 0.00842108/step, 4.27837 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48171000 1913.9908 10357.1550 6771.9548 82.9717 -68012.3375 -467.4748 0.0000 0.0000 21927.4134 -27426.3267 309.9152 -49353.7401 -27253.7403 309.6779 126.8767 144.9466 311135.7429 5.9693 6.0842 LDB: ============= START OF LOAD BALANCING ============== 48316.3 LDB: ============== END OF LOAD BALANCING =============== 48316.3 LDB: =============== DONE WITH MIGRATION ================ 48316.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48316.6 LDB: Largest compute 1480 load 0.044799 is 15.0% of average load 0.299326 LDB: Average compute 0.010220 is 3.4% of average load 0.299326 LDB: TIME 48316.6 LOAD: AVG 0.299326 MAX 0.327461 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48316.6 LOAD: AVG 0.299326 MAX 0.327461 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48316.6 LOAD: AVG 0.299326 MAX 0.315407 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48316.6 LDB: =============== DONE WITH MIGRATION ================ 48316.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48171500 -521.814 -0.402 -510.545 -0.402 -11.6635 430.19 -510.545 430.19 -233.26 GPRESSURE: 48171500 -331.445 -91.8908 -377.165 129.737 -51.2722 439.579 -477.711 453.083 -297.413 PRESSAVG: 48171500 -15.7435 -3.93333 -40.5157 -3.93333 -20.5592 4.55128 -40.5157 4.55128 -0.362981 GPRESSAVG: 48171500 -15.7252 -3.69114 -40.1573 -0.476035 -18.5944 3.98612 -43.1514 8.31142 1.03887 TIMING: 48171500 CPU: 48317.7, 0.00844006/step Wall: 48317.7, 0.00844006/step, 4.28685 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48171500 1876.6839 10259.0120 6800.6687 67.6401 -67583.9067 -640.2452 0.0000 0.0000 21843.6838 -27376.4634 308.7318 -49220.1472 -27205.0431 309.5755 -255.5793 -226.7100 311486.1675 -12.2219 -11.0936 PRESSURE: 48172000 78.8908 180.994 213.663 180.994 -271.161 509.763 213.663 509.763 38.034 GPRESSURE: 48172000 -92.0843 190.808 268.58 216.641 -183.927 328.903 213.687 631.752 182.462 PRESSAVG: 48172000 -58.3012 10.3134 0.088617 10.3134 26.799 -54.0617 0.0886169 -54.0617 -28.2959 GPRESSAVG: 48172000 -57.8303 12.5666 -0.0879359 11.8315 25.664 -55.1407 -1.15433 -51.389 -28.3538 TIMING: 48172000 CPU: 48321.9, 0.00843507/step Wall: 48321.9, 0.00843507/step, 4.28314 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48172000 1892.5777 10336.5540 6760.0852 82.9534 -68119.5761 -403.7395 0.0000 0.0000 21863.5591 -27587.5862 309.0127 -49451.1453 -27418.5525 308.6168 -51.4122 -31.1832 310464.8717 -19.9327 -20.1734 PRESSURE: 48172500 567.349 251.192 -410.64 251.192 346.475 -14.5394 -410.64 -14.5394 633.019 GPRESSURE: 48172500 663.21 142.943 -480.982 438.875 439.675 -60.8813 -223.497 111.775 558.015 PRESSAVG: 48172500 -42.7205 -12.5603 0.442708 -12.5603 38.2969 16.4171 0.442708 16.4171 23.4799 GPRESSAVG: 48172500 -41.5011 -16.6473 0.694421 -14.3236 36.8632 20.3257 1.29587 13.9001 23.5415 TIMING: 48172500 CPU: 48326.1, 0.00843218/step Wall: 48326.1, 0.00843218/step, 4.2805 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48172500 1860.3683 10337.0115 6806.6825 79.1809 -67951.9175 -582.9698 0.0000 0.0000 21786.2367 -27665.4074 307.9199 -49451.6441 -27505.0998 308.4047 515.6143 553.6334 309200.2966 6.3521 6.3012 LDB: ============= START OF LOAD BALANCING ============== 48329.8 LDB: ============== END OF LOAD BALANCING =============== 48329.8 LDB: =============== DONE WITH MIGRATION ================ 48329.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48330.1 LDB: Largest compute 1194 load 0.042689 is 14.2% of average load 0.300988 LDB: Average compute 0.010279 is 3.4% of average load 0.300988 LDB: TIME 48330.1 LOAD: AVG 0.300988 MAX 0.325938 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48330.1 LOAD: AVG 0.300988 MAX 0.325938 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48330.1 LOAD: AVG 0.300988 MAX 0.317493 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48330.1 LDB: =============== DONE WITH MIGRATION ================ 48330.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48173000 -474.885 -146.749 267.331 -146.749 -400.002 -387.575 267.331 -387.575 -836.684 GPRESSURE: 48173000 -528.07 -121.898 185.227 -78.8883 -341.106 -250.998 318.647 -354.912 -844.993 PRESSAVG: 48173000 -37.0527 58.4199 16.8151 58.4199 41.808 30.2189 16.8151 30.2189 19.1401 GPRESSAVG: 48173000 -36.0555 59.8087 17.8109 59.7583 41.9626 30.496 17.8208 31.5976 20.4635 TIMING: 48173000 CPU: 48330.4, 0.00845461/step Wall: 48330.4, 0.00845461/step, 4.29071 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48173000 1894.6858 10340.8544 6768.5987 90.8631 -67699.0098 -661.0895 0.0000 0.0000 21886.3802 -27378.7171 309.3353 -49265.0973 -27208.3567 308.6695 -570.5236 -571.3898 310110.8447 7.9651 8.7902 PRESSURE: 48173500 300.689 169.915 116.483 169.915 -494.485 351.262 116.483 351.262 -817.029 GPRESSURE: 48173500 118.816 85.3921 162.491 242.718 -323.865 232.141 130.092 -9.94437 -721.484 PRESSAVG: 48173500 -57.331 -9.11687 -9.71016 -9.11687 19.1505 43.1379 -9.71016 43.1379 -27.3558 GPRESSAVG: 48173500 -56.4743 -7.47386 -10.0227 -9.16347 18.6964 40.4786 -9.12632 40.9556 -26.9159 TIMING: 48173500 CPU: 48334.5, 0.00833333/step Wall: 48334.5, 0.00833333/step, 4.22801 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48173500 1888.5560 10367.3940 6822.4420 85.1070 -67540.9467 -763.0705 0.0000 0.0000 21888.3793 -27252.1388 309.3635 -49140.5181 -27077.8849 309.2345 -336.9417 -308.8441 311053.3389 -21.8454 -21.5646 PRESSURE: 48174000 -218.767 -189.179 -42.8919 -189.179 -194.51 152.61 -42.8919 152.61 -278.634 GPRESSURE: 48174000 -289.187 -163.593 -128.121 93.3401 -203.847 218.732 148.525 -9.35648 -145.543 PRESSAVG: 48174000 -2.9595 -40.2603 -41.2583 -40.2603 45.518 -20.2884 -41.2583 -20.2884 3.51205 GPRESSAVG: 48174000 -2.54757 -41.4437 -39.1769 -39.888 42.8974 -18.9819 -43.1189 -18.5171 3.17311 TIMING: 48174000 CPU: 48338.7, 0.008417/step Wall: 48338.7, 0.008417/step, 4.26929 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48174000 1859.5971 10345.2532 6804.2560 88.1713 -67918.9888 -513.0975 0.0000 0.0000 21787.2641 -27547.5447 307.9344 -49334.8088 -27375.9955 309.1600 -230.6371 -212.8593 310013.8590 15.3568 14.5077 LDB: ============= START OF LOAD BALANCING ============== 48343.2 LDB: ============== END OF LOAD BALANCING =============== 48343.2 LDB: =============== DONE WITH MIGRATION ================ 48343.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48343.6 LDB: Largest compute 130 load 0.042858 is 14.2% of average load 0.300767 LDB: Average compute 0.010228 is 3.4% of average load 0.300767 LDB: TIME 48343.6 LOAD: AVG 0.300767 MAX 0.325664 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48343.6 LOAD: AVG 0.300767 MAX 0.325664 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48343.6 LOAD: AVG 0.300767 MAX 0.316705 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48343.6 LDB: =============== DONE WITH MIGRATION ================ 48343.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48174500 -205.215 -25.0018 213.568 -25.0018 -405.286 351.57 213.568 351.57 178.201 GPRESSURE: 48174500 -201.219 2.25472 16.1879 60.125 -388.144 368.612 242.363 347.639 118.044 PRESSAVG: 48174500 -6.03713 -53.7955 -28.7826 -53.7955 -18.2646 2.45856 -28.7826 2.45856 -9.83022 GPRESSAVG: 48174500 -8.67764 -54.49 -26.9559 -55.2183 -19.0148 2.40717 -27.6979 2.39422 -9.89744 TIMING: 48174500 CPU: 48342.9, 0.00843564/step Wall: 48342.9, 0.00843564/step, 4.27757 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48174500 1825.4620 10372.5482 6780.1595 93.1313 -67771.8665 -642.8849 0.0000 0.0000 21736.0272 -27607.4232 307.2102 -49343.4504 -27440.0725 308.7140 -144.1000 -157.1064 310698.7185 -11.3773 -12.5300 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 -453.887 2.79686 -326.474 2.79686 341.092 -0.807819 -326.474 -0.807819 74.0709 GPRESSURE: 48175000 -406.514 -89.0231 -134.748 239.998 383.927 79.6716 -224.151 -216.88 83.3923 PRESSAVG: 48175000 -38.9299 -33.0276 0.0390264 -33.0276 58.5657 -9.65701 0.0390264 -9.65701 -20.1732 GPRESSAVG: 48175000 -39.6329 -32.4395 -1.36043 -32.23 59.5607 -10.8716 -1.94046 -7.01138 -18.5238 TIMING: 48175000 CPU: 48347.1, 0.00840797/step Wall: 48347.1, 0.00840797/step, 4.26237 hours remaining, 3875.628906 MB of memory 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 1851.0079 10259.9350 6806.1779 85.1785 -67609.7821 -667.6191 0.0000 0.0000 21710.9278 -27564.1741 306.8555 -49275.1019 -27401.7967 308.0857 -12.9081 20.2685 310261.1391 -0.1791 0.4680 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48175000 PRESSURE: 48175500 110.533 168.466 -223.706 168.466 223.222 -104.935 -223.706 -104.935 408.992 GPRESSURE: 48175500 148.431 164.385 -300.419 -22.2857 279.869 -63.997 -233.692 16.4452 379.666 PRESSAVG: 48175500 -51.1891 -66.4593 -56.8727 -66.4593 86.0609 33.2559 -56.8727 33.2559 -5.22495 GPRESSAVG: 48175500 -49.869 -64.8681 -55.7659 -67.4709 84.8095 33.9644 -58.1619 34.1952 -8.29357 TIMING: 48175500 CPU: 48351.3, 0.00836289/step Wall: 48351.3, 0.00836289/step, 4.23836 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48175500 1900.1044 10332.5087 6811.4096 87.4682 -67858.4946 -420.3121 0.0000 0.0000 21837.8004 -27309.5154 308.6487 -49147.3159 -27141.5569 309.2805 247.5822 269.3216 310887.0949 9.8823 8.8823 LDB: ============= START OF LOAD BALANCING ============== 48356.7 LDB: ============== END OF LOAD BALANCING =============== 48356.7 LDB: =============== DONE WITH MIGRATION ================ 48356.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48357 LDB: Largest compute 130 load 0.042782 is 14.3% of average load 0.299714 LDB: Average compute 0.010231 is 3.4% of average load 0.299714 LDB: TIME 48357 LOAD: AVG 0.299714 MAX 0.325476 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48357 LOAD: AVG 0.299714 MAX 0.325476 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48357 LOAD: AVG 0.299714 MAX 0.316182 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48357 LDB: =============== DONE WITH MIGRATION ================ 48357 Info: useSync: 1 useProxySync: 0 PRESSURE: 48176000 222.717 211.664 2.15255 211.664 -22.2452 163.868 2.15255 163.868 253.252 GPRESSURE: 48176000 66.0389 163.193 -189.58 265.52 163.761 281.708 -91.5484 175.361 339.254 PRESSAVG: 48176000 -24.7941 52.9965 30.3462 52.9965 28.1044 -22.9254 30.3462 -22.9254 20.7899 GPRESSAVG: 48176000 -25.7087 53.7217 28.671 52.7734 27.9417 -24.5695 28.4793 -21.8446 21.1471 TIMING: 48176000 CPU: 48355.6, 0.0084641/step Wall: 48355.6, 0.0084641/step, 4.28848 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48176000 1860.9967 10461.1023 6826.1861 84.7434 -67554.2017 -746.6789 0.0000 0.0000 21990.1513 -27077.7008 310.8019 -49067.8522 -26905.4572 310.7914 151.2415 189.6846 310826.5176 8.0334 7.7934 PRESSURE: 48176500 -16.3761 -404.246 -323.531 -404.246 319.581 -358.492 -323.531 -358.492 -855.287 GPRESSURE: 48176500 -47.0066 -275.697 -164.2 -402.02 307.353 -368.481 -132.622 -404.401 -786.095 PRESSAVG: 48176500 -62.24 20.3445 -31.6348 20.3445 3.19823 -10.3141 -31.6348 -10.3141 1.68302 GPRESSAVG: 48176500 -63.0811 17.8593 -32.1088 18.5335 2.61945 -10.7402 -32.3283 -11.1311 3.15244 TIMING: 48176500 CPU: 48359.8, 0.00837645/step Wall: 48359.8, 0.00837645/step, 4.2429 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48176500 1811.6583 10444.7968 6818.9155 84.3786 -67577.6137 -630.0020 0.0000 0.0000 21882.4038 -27165.4627 309.2791 -49047.8665 -26992.7448 310.4285 -184.0274 -175.2495 311838.3684 -19.1196 -19.1031 PRESSURE: 48177000 -131.908 53.6645 409.94 53.6645 -321.204 -323.095 409.94 -323.095 393.525 GPRESSURE: 48177000 -89.6316 -192.513 383.753 131.729 -283.785 -258.992 308.627 -7.55922 376.993 PRESSAVG: 48177000 17.9978 0.453023 17.7312 0.453023 -2.27326 13.1773 17.7312 13.1773 -6.56045 GPRESSAVG: 48177000 18.1453 1.85452 15.8161 2.63359 -4.09674 12.7335 17.672 13.908 -7.23033 TIMING: 48177000 CPU: 48364, 0.00840731/step Wall: 48364, 0.00840731/step, 4.25737 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48177000 1885.8167 10336.5329 6817.9736 82.8159 -67853.1379 -719.8878 0.0000 0.0000 21901.8439 -27548.0427 309.5538 -49449.8866 -27378.3047 309.2191 -19.8625 1.1923 311000.6417 3.0547 2.2727 PRESSURE: 48177500 328.369 117.834 -343.031 117.834 817.686 173.704 -343.031 173.704 -127.149 GPRESSURE: 48177500 352.996 88.607 -187.011 -4.83276 827.969 226.246 -173.661 -98.6189 -141.206 PRESSAVG: 48177500 21.3536 -10.5095 -15.3081 -10.5095 -75.997 33.0753 -15.3081 33.0753 11.3111 GPRESSAVG: 48177500 22.7248 -11.2955 -15.2777 -11.045 -76.3478 33.2665 -16.8308 31.9252 12.2848 TIMING: 48177500 CPU: 48368.2, 0.00843804/step Wall: 48368.2, 0.00843804/step, 4.27176 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48177500 1881.2660 10495.8517 6847.6836 81.0412 -67708.3240 -541.4932 0.0000 0.0000 21922.5032 -27021.4715 309.8458 -48943.9747 -26852.3889 309.9873 339.6353 346.5863 311232.0738 -14.4441 -13.7794 LDB: ============= START OF LOAD BALANCING ============== 48370.1 LDB: ============== END OF LOAD BALANCING =============== 48370.1 LDB: =============== DONE WITH MIGRATION ================ 48370.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48370.5 LDB: Largest compute 130 load 0.042163 is 14.1% of average load 0.298916 LDB: Average compute 0.010235 is 3.4% of average load 0.298916 LDB: TIME 48370.5 LOAD: AVG 0.298916 MAX 0.326479 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48370.5 LOAD: AVG 0.298916 MAX 0.326479 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48370.5 LOAD: AVG 0.298916 MAX 0.314864 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48370.5 LDB: =============== DONE WITH MIGRATION ================ 48370.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48178000 173.922 -330.588 -5.01043 -330.588 46.5557 -80.1556 -5.01043 -80.1556 -577.341 GPRESSURE: 48178000 186.304 -302.17 -28.6379 -384.55 41.5897 -180.657 -86.6807 -84.9701 -524.718 PRESSAVG: 48178000 33.3629 -41.4019 12.9066 -41.4019 -17.4745 -36.4268 12.9066 -36.4268 -24.6972 GPRESSAVG: 48178000 31.5285 -39.4854 14.7271 -43.7063 -17.6928 -35.3969 11.2837 -36.2576 -24.028 TIMING: 48178000 CPU: 48372.4, 0.00845811/step Wall: 48372.4, 0.00845811/step, 4.28075 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48178000 1880.0827 10335.4358 6844.2039 78.8081 -67840.8824 -749.8772 0.0000 0.0000 21996.7490 -27455.4801 310.8952 -49452.2291 -27283.8715 310.8321 -118.9544 -98.9414 309066.0377 -2.9363 -3.3974 PRESSURE: 48178500 131.202 -8.67887 187.242 -8.67887 -182.408 557.829 187.242 557.829 512.195 GPRESSURE: 48178500 93.4084 96.9233 245.46 111.21 -82.1285 543.173 11.2705 452.373 512.82 PRESSAVG: 48178500 75.7041 -11.7843 28.3694 -11.7843 -46.1068 54.5859 28.3694 54.5859 0.406632 GPRESSAVG: 48178500 76.6795 -9.41449 27.8445 -11.5564 -45.701 53.5474 26.948 53.0515 -0.0528398 TIMING: 48178500 CPU: 48376.6, 0.00838138/step Wall: 48376.6, 0.00838138/step, 4.24074 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48178500 1898.1607 10279.0047 6846.0575 79.9299 -67471.7986 -654.1741 0.0000 0.0000 21790.2141 -27232.6057 307.9761 -49022.8198 -27051.3054 309.7256 153.6629 174.6999 310377.3515 10.0013 10.3085 PRESSURE: 48179000 -506.856 -101.127 -148.099 -101.127 -434.562 567.332 -148.099 567.332 -627.871 GPRESSURE: 48179000 -480.849 -93.9234 -159.746 76.9236 -494.352 502.611 -240.748 480.869 -550.533 PRESSAVG: 48179000 93.3313 1.15877 51.056 1.15877 -65.043 21.1661 51.056 21.1661 -8.71246 GPRESSAVG: 48179000 93.2436 0.317102 52.2369 1.8847 -67.1105 21.1869 51.0889 20.7766 -9.15861 TIMING: 48179000 CPU: 48380.8, 0.00843707/step Wall: 48380.8, 0.00843707/step, 4.26775 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48179000 1876.7309 10358.8007 6871.0269 85.4112 -67292.6143 -819.6898 0.0000 0.0000 21929.7694 -26990.5650 309.9485 -48920.3344 -26819.2251 311.1064 -523.0963 -508.5778 311626.5615 6.5253 5.6582 LDB: ============= START OF LOAD BALANCING ============== 48383.6 LDB: ============== END OF LOAD BALANCING =============== 48383.6 LDB: =============== DONE WITH MIGRATION ================ 48383.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48384 LDB: Largest compute 130 load 0.042324 is 14.2% of average load 0.298992 LDB: Average compute 0.010224 is 3.4% of average load 0.298992 LDB: TIME 48384 LOAD: AVG 0.298992 MAX 0.322445 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48384 LOAD: AVG 0.298992 MAX 0.322445 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48384 LOAD: AVG 0.298992 MAX 0.315086 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48384 LDB: =============== DONE WITH MIGRATION ================ 48384 Info: useSync: 1 useProxySync: 0 PRESSURE: 48179500 -718.858 -335.595 19.2528 -335.595 -563.991 68.4568 19.2528 68.4568 -676.5 GPRESSURE: 48179500 -610.585 -152.876 -60.6286 -266.934 -456.922 201.09 -133.926 142.551 -746.828 PRESSAVG: 48179500 78.4752 -21.663 73.9442 -21.663 -107.19 52.2929 73.9442 52.2929 6.66546 GPRESSAVG: 48179500 77.5973 -21.445 73.8572 -22.2766 -108.554 50.8968 73.8507 51.4632 6.58462 TIMING: 48179500 CPU: 48385, 0.00844074/step Wall: 48385, 0.00844074/step, 4.26844 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48179500 1907.0702 10354.4351 6836.0825 83.7067 -67418.9116 -831.3115 0.0000 0.0000 21999.7599 -27069.1687 310.9377 -49068.9286 -26895.7122 311.6780 -653.1163 -604.7780 312682.1549 -7.3497 -8.1240 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 -832.798 6.63953 -584.765 6.63953 -389.23 7.89708 -584.765 7.89708 190.401 GPRESSURE: 48180000 -733.954 -118.513 -421.823 -6.33422 -479.344 176.285 -552.023 141.397 228.614 PRESSAVG: 48180000 106.672 -10.965 -9.3794 -10.965 -91.3152 20.8989 -9.3794 20.8989 58.3541 GPRESSAVG: 48180000 106.894 -10.3192 -10.2965 -12.8856 -90.0371 19.8067 -8.87162 21.4294 56.9255 TIMING: 48180000 CPU: 48389.3, 0.00850428/step Wall: 48389.3, 0.00850428/step, 4.29939 hours remaining, 3875.628906 MB of memory 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 1884.8213 10450.1028 6898.0362 86.9564 -67974.5442 -559.9494 0.0000 0.0000 21857.2866 -27357.2903 308.9241 -49214.5769 -27186.7562 311.3653 -343.8756 -328.2277 310232.2446 24.5702 24.5940 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48180000 PRESSURE: 48180500 -321.284 208.152 -191.806 208.152 100.464 70.2037 -191.806 70.2037 767.589 GPRESSURE: 48180500 -236.248 260.37 -269.737 43.5073 -58.0187 39.0455 -56.3381 135.352 874.921 PRESSAVG: 48180500 136.609 -9.24318 -3.63434 -9.24318 -84.0529 25.9996 -3.63434 25.9996 -11.6078 GPRESSAVG: 48180500 136.535 -12.1833 -4.97801 -8.09977 -85.3074 27.6512 -3.4606 25.1215 -11.0934 TIMING: 48180500 CPU: 48393.5, 0.00845714/step Wall: 48393.5, 0.00845714/step, 4.27438 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48180500 1869.3158 10447.6729 6871.6739 85.2550 -67706.0414 -629.8217 0.0000 0.0000 21762.5594 -27299.3861 307.5852 -49061.9455 -27127.4651 309.7398 182.2564 193.5516 311221.9484 13.6495 13.3781 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 ============== 48397.5 LDB: Largest compute 2942 load 0.043812 is 14.7% of average load 0.298984 LDB: Average compute 0.010202 is 3.4% of average load 0.298984 LDB: TIME 48397.5 LOAD: AVG 0.298984 MAX 0.321638 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48397.5 LOAD: AVG 0.298984 MAX 0.321638 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48397.5 LOAD: AVG 0.298984 MAX 0.315419 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48397.5 LDB: =============== DONE WITH MIGRATION ================ 48397.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48181000 -772.947 278.642 70.7559 278.642 -627.636 154.044 70.7559 154.044 -400.239 GPRESSURE: 48181000 -717.775 288.578 34.4322 52.1106 -425.522 191.332 127.582 220.666 -544.153 PRESSAVG: 48181000 127.981 -10.8646 -40.9702 -10.8646 -94.4726 30.2728 -40.9702 30.2728 5.48064 GPRESSAVG: 48181000 124.903 -12.9919 -40.4461 -10.1708 -94.1107 31.0503 -40.5714 30.4245 5.88014 TIMING: 48181000 CPU: 48397.7, 0.00845298/step Wall: 48397.7, 0.00845298/step, 4.2711 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48181000 1898.2115 10407.3778 6865.1526 69.7181 -67711.5240 -746.8278 0.0000 0.0000 22004.5669 -27213.3248 311.0057 -49217.8918 -27050.1880 310.4334 -600.2739 -562.4834 309581.9708 12.9963 12.2243 PRESSURE: 48181500 -796.472 -129.488 216.009 -129.488 -127.513 313.332 216.009 313.332 -306.106 GPRESSURE: 48181500 -763.956 -118.364 15.3933 -74.2664 -141.054 171.488 402.437 255.382 -234.304 PRESSAVG: 48181500 70.1093 23.5713 21.3208 23.5713 -26.941 38.2834 21.3208 38.2834 17.7765 GPRESSAVG: 48181500 72.1504 24.1139 20.9471 22.3906 -25.2866 39.4315 20.4488 37.8262 17.3398 TIMING: 48181500 CPU: 48401.9, 0.00837687/step Wall: 48401.9, 0.00837687/step, 4.23148 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48181500 1885.5119 10424.9025 6888.0721 81.4811 -67685.6237 -608.2026 0.0000 0.0000 21844.6721 -27169.1866 308.7458 -49013.8587 -26997.9449 311.3546 -410.0304 -379.7713 311684.7602 20.3149 21.4012 PRESSURE: 48182000 178.317 225.43 123.516 225.43 165.519 -171.884 123.516 -171.884 -625.326 GPRESSURE: 48182000 100.583 275.343 118.879 266.045 85.7571 -259.755 211.195 -181.881 -482.038 PRESSAVG: 48182000 -35.5098 -0.808613 29.6283 -0.808613 -10.6617 4.71987 29.6283 4.71987 7.51354 GPRESSAVG: 48182000 -34.8139 -1.34586 30.4288 0.930508 -10.7359 5.15712 31.1887 4.55478 8.18156 TIMING: 48182000 CPU: 48406.2, 0.00846659/step Wall: 48406.2, 0.00846659/step, 4.27563 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48182000 1897.8123 10319.2656 6905.9481 99.9053 -67728.6302 -648.0870 0.0000 0.0000 22159.8923 -26993.8937 313.2010 -49153.7860 -26812.3164 311.1363 -93.8300 -98.5661 311866.0969 -12.8860 -12.4561 LDB: ============= START OF LOAD BALANCING ============== 48410.7 LDB: ============== END OF LOAD BALANCING =============== 48410.7 LDB: =============== DONE WITH MIGRATION ================ 48410.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48411 LDB: Largest compute 130 load 0.043114 is 14.4% of average load 0.300167 LDB: Average compute 0.010210 is 3.4% of average load 0.300167 LDB: TIME 48411 LOAD: AVG 0.300167 MAX 0.325118 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48411 LOAD: AVG 0.300167 MAX 0.325118 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48411 LOAD: AVG 0.300167 MAX 0.316353 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48411 LDB: =============== DONE WITH MIGRATION ================ 48411 Info: useSync: 1 useProxySync: 0 PRESSURE: 48182500 -461.265 223.459 -89.2979 223.459 430.121 -131.674 -89.2979 -131.674 172.193 GPRESSURE: 48182500 -421.005 308.961 -113.807 444.082 413.177 -127.839 -32.7683 -207.284 161.275 PRESSAVG: 48182500 -53.1135 3.70554 -0.275192 3.70554 24.9199 7.24919 -0.275192 7.24919 17.7824 GPRESSAVG: 48182500 -52.7916 3.61819 0.23012 4.98911 23.9925 6.69642 -2.04812 7.61735 19.0891 TIMING: 48182500 CPU: 48410.4, 0.0084338/step Wall: 48410.4, 0.0084338/step, 4.2579 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48182500 1855.2423 10461.5109 6864.0337 94.6648 -67792.5123 -666.2234 0.0000 0.0000 21983.0978 -27200.1861 310.7022 -49183.2839 -27026.2677 311.7233 47.0165 51.1490 310655.9189 -3.4704 -3.2367 PRESSURE: 48183000 -215.299 366 -63.085 366 -60.1536 81.9631 -63.085 81.9631 -18.0628 GPRESSURE: 48183000 -188.646 435.41 -91.9932 86.3032 -88.5294 -46.7593 -64.4493 377.531 53.2258 PRESSAVG: 48183000 -51.3392 -45.1552 -10.2796 -45.1552 13.1681 -27.4681 -10.2796 -27.4681 1.69253 GPRESSAVG: 48183000 -52.2562 -44.2417 -12.3646 -46.6178 12.834 -28.5987 -12.0815 -26.4209 4.092 TIMING: 48183000 CPU: 48414.6, 0.00837559/step Wall: 48414.6, 0.00837559/step, 4.22735 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48183000 1862.0046 10438.5902 6874.8433 90.5891 -67755.9698 -566.2493 0.0000 0.0000 22031.7804 -27024.4115 311.3903 -49056.1919 -26848.0181 310.9413 -97.8385 -74.6499 311380.4611 -12.1595 -11.7767 PRESSURE: 48183500 -165.868 60.2436 114.438 60.2436 -42.5558 256.75 114.438 256.75 -203.966 GPRESSURE: 48183500 -246.258 29.1278 68.7356 -107.74 0.121215 172.405 93.3286 42.2892 -68.2349 PRESSAVG: 48183500 8.06218 10.7878 12.5302 10.7878 4.33878 -63.348 12.5302 -63.348 25.3751 GPRESSAVG: 48183500 9.28159 11.3289 11.4229 10.766 3.74454 -63.3049 13.5845 -63.2754 23.9931 TIMING: 48183500 CPU: 48418.8, 0.00839985/step Wall: 48418.8, 0.00839985/step, 4.23843 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48183500 1868.7460 10512.6773 6868.9978 91.9840 -67717.9159 -577.8323 0.0000 0.0000 21942.7950 -27010.5481 310.1326 -48953.3432 -26846.5884 312.1534 -137.4634 -104.7906 310768.9131 12.5920 12.3397 LDB: ============= START OF LOAD BALANCING ============== 48424.1 LDB: ============== END OF LOAD BALANCING =============== 48424.1 LDB: =============== DONE WITH MIGRATION ================ 48424.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48424.5 LDB: Largest compute 1532 load 0.042664 is 14.2% of average load 0.299962 LDB: Average compute 0.010226 is 3.4% of average load 0.299962 LDB: TIME 48424.5 LOAD: AVG 0.299962 MAX 0.328842 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48424.5 LOAD: AVG 0.299962 MAX 0.328842 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48424.5 LOAD: AVG 0.299962 MAX 0.316143 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48424.5 LDB: =============== DONE WITH MIGRATION ================ 48424.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48184000 -250.32 -464.154 -69.0143 -464.154 -27.4637 -423.377 -69.0143 -423.377 115.017 GPRESSURE: 48184000 -284.668 -296.465 65.8497 -388.453 -0.923109 -444.514 -21.4724 -159.86 166.568 PRESSAVG: 48184000 -27.0927 -13.603 24.0573 -13.603 8.85942 65.3853 24.0573 65.3853 6.37652 GPRESSAVG: 48184000 -26.2658 -14.246 24.3236 -11.1621 9.16048 65.0541 24.7763 63.4028 4.61879 TIMING: 48184000 CPU: 48423, 0.00847116/step Wall: 48423, 0.00847116/step, 4.27323 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48184000 1899.8287 10376.2463 6874.3677 71.6668 -67624.9969 -624.9907 0.0000 0.0000 21788.1631 -27239.7150 307.9471 -49027.8782 -27071.8482 311.0170 -54.2555 -39.6746 311182.0906 -3.9522 -4.1622 PRESSURE: 48184500 -182.438 -362.353 177.053 -362.353 413.149 134.743 177.053 134.743 659.595 GPRESSURE: 48184500 -61.1846 -357.629 164.112 -304.432 437.448 219.021 46.6526 168.251 528.98 PRESSAVG: 48184500 -36.9516 0.0852038 -3.19409 0.0852039 65.2063 62.22 -3.19409 62.22 -3.38742 GPRESSAVG: 48184500 -38.152 0.688837 -3.02571 -0.946791 66.56 64.6318 -5.0893 61.3103 -2.97674 TIMING: 48184500 CPU: 48427.2, 0.00847777/step Wall: 48427.2, 0.00847777/step, 4.27539 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48184500 1861.5724 10265.8114 6846.2387 81.3329 -67683.5580 -649.1630 0.0000 0.0000 22120.2478 -27157.5177 312.6407 -49277.7655 -26977.1863 310.5292 296.7687 301.7476 310453.1241 8.2891 8.4771 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 -6.9857 124.74 -275.191 124.74 67.1024 -135.858 -275.191 -135.858 166.78 GPRESSURE: 48185000 14.9493 -188.212 -278.233 43.9873 98.6421 -20.3493 -92.9418 -246.354 224.35 PRESSAVG: 48185000 69.3225 -39.9328 -3.96114 -39.9328 -93.7255 -5.11172 -3.96114 -5.11172 -6.51817 GPRESSAVG: 48185000 70.4769 -39.4595 -4.64688 -39.1965 -95.9991 -7.27397 -3.43905 -5.34643 -6.65198 TIMING: 48185000 CPU: 48431.5, 0.008448/step Wall: 48431.5, 0.008448/step, 4.2592 hours remaining, 3875.628906 MB of memory 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 1873.0849 10450.5960 6879.9573 82.8529 -67682.2379 -630.3243 0.0000 0.0000 21873.1240 -27152.9471 309.1479 -49026.0711 -26985.1000 310.5428 75.6322 112.6470 311147.3546 -10.3071 -10.7247 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48185000 PRESSURE: 48185500 -295.419 134.171 126.416 134.171 288.402 -0.586041 126.416 -0.586041 33.3216 GPRESSURE: 48185500 -169.427 -67.5883 171.439 364.591 190.132 -157.134 164.666 163.114 62.9727 PRESSAVG: 48185500 12.3139 -26.993 -36.5064 -26.993 -8.31604 -51.7721 -36.5064 -51.7721 -16.9045 GPRESSAVG: 48185500 10.8598 -26.4159 -36.3732 -28.1333 -6.97742 -50.7508 -36.9193 -53.1457 -17.271 TIMING: 48185500 CPU: 48435.6, 0.00836793/step Wall: 48435.6, 0.00836793/step, 4.21767 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48185500 1910.1744 10351.7120 6868.7392 95.6760 -67731.1045 -703.8524 0.0000 0.0000 21862.1659 -27346.4894 308.9930 -49208.6553 -27174.0796 311.4354 8.7682 27.8927 309436.9829 -4.3022 -4.4629 LDB: ============= START OF LOAD BALANCING ============== 48437.6 LDB: ============== END OF LOAD BALANCING =============== 48437.6 LDB: =============== DONE WITH MIGRATION ================ 48437.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48438 LDB: Largest compute 145 load 0.041089 is 13.7% of average load 0.300765 LDB: Average compute 0.010285 is 3.4% of average load 0.300765 LDB: TIME 48438 LOAD: AVG 0.300765 MAX 0.321135 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48438 LOAD: AVG 0.300765 MAX 0.321135 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48438 LOAD: AVG 0.300765 MAX 0.317222 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48438 LDB: =============== DONE WITH MIGRATION ================ 48438 Info: useSync: 1 useProxySync: 0 PRESSURE: 48186000 730.318 350.149 -161.488 350.149 -42.7298 -518.488 -161.488 -518.488 641.038 GPRESSURE: 48186000 635.935 336.183 -50.9281 408.175 108.177 -239.067 -165.138 -514.79 642.002 PRESSAVG: 48186000 75.9119 5.4776 -41.7068 5.4776 -57.4724 -27.2301 -41.7068 -27.2301 -17.2622 GPRESSAVG: 48186000 77.4071 6.15003 -39.4844 5.25126 -57.463 -26.6058 -42.956 -26.4914 -17.3468 TIMING: 48186000 CPU: 48439.9, 0.00844361/step Wall: 48439.9, 0.00844361/step, 4.25464 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48186000 1890.3691 10313.3784 6848.3245 72.7921 -68061.3964 -473.6082 0.0000 0.0000 22006.5576 -27403.5829 311.0338 -49410.1405 -27225.4698 309.0788 442.8755 462.0380 309195.3560 0.3924 0.8657 PRESSURE: 48186500 79.3467 -208.16 -108 -208.16 379.848 -159.244 -108 -159.244 70.7848 GPRESSURE: 48186500 227.749 -27.3257 -29.3821 -114.132 417.566 -212.291 -132.776 -91.2737 -88.7254 PRESSAVG: 48186500 7.78825 17.7217 20.8513 17.7217 -44.6357 -26.7384 20.8513 -26.7384 7.71787 GPRESSAVG: 48186500 7.85655 17.3255 22.2018 16.4913 -44.7463 -28.899 21.1977 -25.4787 9.88887 TIMING: 48186500 CPU: 48444.1, 0.0083728/step Wall: 48444.1, 0.0083728/step, 4.2178 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48186500 1800.6484 10386.5276 6900.7254 87.4276 -68082.9863 -596.2941 0.0000 0.0000 21901.9973 -27601.9540 309.5560 -49503.9513 -27436.9702 310.0604 176.6599 185.5297 309248.2138 -9.7099 -9.0003 PRESSURE: 48187000 -105.883 32.7801 -147.173 32.7801 -59.339 -146.447 -147.173 -146.447 -550.185 GPRESSURE: 48187000 -99.319 30.3481 -132.473 87.876 -23.806 -53.9386 -208.301 -18.8526 -577.786 PRESSAVG: 48187000 -22.4733 -101.774 -90.8384 -101.774 13.3826 18.6331 -90.8384 18.6331 -1.14341 GPRESSAVG: 48187000 -22.6682 -101.229 -94.3488 -101.368 15.6553 19.062 -90.3562 17.1437 -1.14606 TIMING: 48187000 CPU: 48448.2, 0.00837992/step Wall: 48448.2, 0.00837992/step, 4.22022 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48187000 1824.3756 10486.1624 6886.5500 90.9077 -67679.1915 -660.4754 0.0000 0.0000 21715.9793 -27335.6920 306.9269 -49051.6713 -27177.1677 308.8927 -238.4689 -233.6369 312359.1815 -3.4114 -2.7196 LDB: ============= START OF LOAD BALANCING ============== 48451 LDB: ============== END OF LOAD BALANCING =============== 48451 LDB: =============== DONE WITH MIGRATION ================ 48451.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48451.4 LDB: Largest compute 130 load 0.043002 is 14.4% of average load 0.299604 LDB: Average compute 0.010191 is 3.4% of average load 0.299604 LDB: TIME 48451.4 LOAD: AVG 0.299604 MAX 0.324636 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48451.4 LOAD: AVG 0.299604 MAX 0.324636 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48451.4 LOAD: AVG 0.299604 MAX 0.316008 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48451.4 LDB: =============== DONE WITH MIGRATION ================ 48451.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48187500 -275.659 24.4946 -13.8244 24.4946 303.665 207.031 -13.8244 207.031 175.212 GPRESSURE: 48187500 -149.786 22.6204 -45.3879 -24.3708 143.79 11.8282 32.3012 84.8573 240.543 PRESSAVG: 48187500 20.9972 -35.0927 -23.8729 -35.0927 0.335056 -49.3492 -23.8729 -49.3492 -17.6091 GPRESSAVG: 48187500 20.218 -36.4666 -23.0894 -34.9025 0.274202 -51.1341 -23.7943 -48.7627 -18.8015 TIMING: 48187500 CPU: 48452.4, 0.00837469/step Wall: 48452.4, 0.00837469/step, 4.21643 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48187500 1871.7017 10315.6656 6946.8777 78.4513 -67851.4720 -584.3824 0.0000 0.0000 21969.0533 -27254.1049 310.5037 -49223.1582 -27076.7923 309.4015 67.7393 78.1825 310013.0923 1.2411 0.5636 PRESSURE: 48188000 27.2506 49.8343 -322.674 49.8343 -20.0072 -82.3305 -322.674 -82.3305 175.945 GPRESSURE: 48188000 -14.2497 67.0699 -390.841 57.1904 67.9422 -103.986 -60.8073 -104.952 183.592 PRESSAVG: 48188000 21.4413 -62.4599 22.3263 -62.4599 -26.9839 -9.16719 22.3263 -9.16719 -16.3937 GPRESSAVG: 48188000 21.691 -61.8926 22.2155 -63.3596 -25.9989 -9.03808 20.9937 -7.09865 -15.5538 TIMING: 48188000 CPU: 48456.6, 0.0084302/step Wall: 48456.6, 0.0084302/step, 4.2432 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48188000 1873.3683 10297.2740 6864.6820 74.4459 -67559.4320 -713.3637 0.0000 0.0000 22066.3536 -27096.6719 311.8790 -49163.0255 -26932.6230 310.0197 61.0628 79.0949 310918.0833 -7.3121 -6.6205 PRESSURE: 48188500 -578.609 -629.359 -91.716 -629.359 531.768 -286.326 -91.716 -286.326 35.3419 GPRESSURE: 48188500 -589.762 -474.233 104.88 -526.025 485.37 -223.39 -203.179 -144.731 83.3368 PRESSAVG: 48188500 -23.6161 -28.3101 26.8017 -28.3101 9.28501 -40.0499 26.8017 -40.0499 18.9808 GPRESSAVG: 48188500 -24.6239 -27.8151 26.1137 -27.4776 9.46698 -38.9383 30.037 -39.7634 18.7053 TIMING: 48188500 CPU: 48460.9, 0.00845059/step Wall: 48460.9, 0.00845059/step, 4.25229 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48188500 1854.9521 10392.6180 6931.9075 80.1642 -67499.3261 -718.8429 0.0000 0.0000 21813.9936 -27144.5335 308.3122 -48958.5271 -26977.7581 310.3647 -3.8331 -7.0183 311575.2952 1.5499 1.1828 LDB: ============= START OF LOAD BALANCING ============== 48464.5 LDB: ============== END OF LOAD BALANCING =============== 48464.5 LDB: =============== DONE WITH MIGRATION ================ 48464.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48464.9 LDB: Largest compute 248 load 0.040827 is 13.6% of average load 0.300706 LDB: Average compute 0.010202 is 3.4% of average load 0.300706 LDB: TIME 48464.9 LOAD: AVG 0.300706 MAX 0.321532 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48464.9 LOAD: AVG 0.300706 MAX 0.321532 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48464.9 LOAD: AVG 0.300706 MAX 0.317181 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48464.9 LDB: =============== DONE WITH MIGRATION ================ 48464.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48189000 241.653 139.571 -248.103 139.571 -392.764 143.69 -248.103 143.69 -201.885 GPRESSURE: 48189000 202.439 -69.2866 -133.191 173.441 -326.46 341.645 -289.521 78.4544 -213.597 PRESSAVG: 48189000 -139.185 -74.5162 19.8635 -74.5162 51.6912 -41.6766 19.8635 -41.6766 -24.8792 GPRESSAVG: 48189000 -139.19 -74.5815 17.0498 -74.5536 49.6001 -42.3323 21.1957 -40.7076 -26.8576 TIMING: 48189000 CPU: 48465.1, 0.00839886/step Wall: 48465.1, 0.00839886/step, 4.22509 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48189000 1963.7694 10296.7082 6947.6430 84.1246 -67627.1657 -672.4241 0.0000 0.0000 22055.8260 -26951.5186 311.7302 -49007.3446 -26776.3113 311.3880 -117.6652 -112.5393 311643.7607 -37.4575 -38.8159 PRESSURE: 48189500 123.536 -147.856 -9.41541 -147.856 327.692 26.1908 -9.41541 26.1908 337.393 GPRESSURE: 48189500 162.844 -44.4907 20.0254 -131.26 493.957 -32.6863 -38.3394 208.006 180.402 PRESSAVG: 48189500 -5.09791 -68.358 17.1472 -68.358 36.4228 -40.6919 17.1472 -40.6919 -3.04011 GPRESSAVG: 48189500 -5.55919 -68.8033 18.5626 -68.2714 36.3647 -40.9751 17.5334 -39.804 -1.38988 TIMING: 48189500 CPU: 48469.3, 0.0083926/step Wall: 48469.3, 0.0083926/step, 4.22078 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48189500 1915.0082 10458.4005 6846.3436 64.8382 -67594.4919 -655.9733 0.0000 0.0000 21992.5400 -26973.3348 310.8357 -48965.8748 -26811.6438 311.9409 262.8736 279.0677 311069.1687 9.4282 9.8052 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 160.079 243.713 -223.41 243.713 413.788 -54.0237 -223.41 -54.0237 -781.791 GPRESSURE: 48190000 65.7115 186.006 -241.909 86.8644 372.517 -222.89 -100.725 5.9672 -628.779 PRESSAVG: 48190000 -14.1578 -92.0039 13.0105 -92.0039 -23.2028 -85.1089 13.0105 -85.1089 -8.07981 GPRESSAVG: 48190000 -14.2718 -90.4908 11.1527 -93.4472 -24.4208 -86.4858 13.5055 -84.5481 -6.23739 TIMING: 48190000 CPU: 48473.5, 0.00841879/step Wall: 48473.5, 0.00841879/step, 4.23278 hours remaining, 3875.628906 MB of memory 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 1924.3461 10493.8267 6826.8441 84.6342 -67240.1711 -965.3500 0.0000 0.0000 21882.2530 -26993.6170 309.2769 -48875.8701 -26818.1284 310.5719 -69.3079 -63.5167 310009.0201 -15.1468 -14.9767 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48190000 LDB: ============= START OF LOAD BALANCING ============== 48478 LDB: ============== END OF LOAD BALANCING =============== 48478 LDB: =============== DONE WITH MIGRATION ================ 48478 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48478.3 LDB: Largest compute 140 load 0.041808 is 14.0% of average load 0.299695 LDB: Average compute 0.010237 is 3.4% of average load 0.299695 LDB: TIME 48478.3 LOAD: AVG 0.299695 MAX 0.325034 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48478.3 LOAD: AVG 0.299695 MAX 0.325034 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48478.3 LOAD: AVG 0.299695 MAX 0.316037 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48478.3 LDB: =============== DONE WITH MIGRATION ================ 48478.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48190500 513.631 -57.2324 5.80502 -57.2324 -137.88 -267.812 5.80502 -267.812 161.882 GPRESSURE: 48190500 458.127 -130.83 14.0283 93.1983 -24.65 -249.222 -167.804 -230.087 202.937 PRESSAVG: 48190500 32.8187 -58.3891 19.903 -58.3891 16.1889 -38.9365 19.903 -38.9365 22.4447 GPRESSAVG: 48190500 33.348 -58.2567 21.1869 -56.0858 17.7198 -36.1887 19.5174 -39.7111 22.4226 TIMING: 48190500 CPU: 48477.7, 0.00844619/step Wall: 48477.7, 0.00844619/step, 4.24538 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48190500 1811.6012 10393.2925 6852.3421 71.6432 -67349.0424 -913.2590 0.0000 0.0000 21943.9106 -27189.5118 310.1484 -49133.4224 -27008.4175 311.6264 179.2110 212.1380 310379.1857 23.8175 24.4968 PRESSURE: 48191000 223.004 -256.482 42.1598 -256.482 -141.172 238.716 42.1598 238.716 624.49 GPRESSURE: 48191000 360.354 -361.185 96.0129 -164.346 -53.3862 181.869 -7.38658 119.95 452.821 PRESSAVG: 48191000 6.74853 -19.05 10.1529 -19.05 31.2812 52.9104 10.1529 52.9104 14.1178 GPRESSAVG: 48191000 6.15955 -20.3203 7.97969 -20.9357 31.6539 52.359 9.24523 55.8754 11.395 TIMING: 48191000 CPU: 48481.9, 0.00840141/step Wall: 48481.9, 0.00840141/step, 4.22171 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48191000 1837.8801 10402.5973 6910.3012 78.7959 -67430.7739 -738.1558 0.0000 0.0000 22027.8947 -26911.4606 311.3354 -48939.3553 -26745.7984 310.5941 235.4405 253.2628 310064.7140 17.3825 16.4028 PRESSURE: 48191500 299.926 -460.92 93.3556 -460.92 -290.322 -271.78 93.3556 -271.78 430.235 GPRESSURE: 48191500 331.861 -440.187 280.357 -149.036 -132.649 -130.189 1.42177 -391.482 380.362 PRESSAVG: 48191500 -46.2277 -53.0615 23.7256 -53.0615 13.9671 -63.4701 23.7256 -63.4701 -6.62576 GPRESSAVG: 48191500 -47.0998 -55.4929 25.7965 -51.1186 14.7321 -65.588 24.832 -62.1469 -5.36517 TIMING: 48191500 CPU: 48486.1, 0.00838097/step Wall: 48486.1, 0.00838097/step, 4.21028 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48191500 1821.7354 10384.1789 6919.7297 78.1307 -67839.8110 -585.6342 0.0000 0.0000 22090.9016 -27130.7689 312.2259 -49221.6705 -26962.7319 311.7758 146.6128 193.1914 309819.0472 -12.9621 -12.5776 LDB: ============= START OF LOAD BALANCING ============== 48491.4 LDB: ============== END OF LOAD BALANCING =============== 48491.4 LDB: =============== DONE WITH MIGRATION ================ 48491.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48491.8 LDB: Largest compute 145 load 0.043983 is 14.6% of average load 0.300591 LDB: Average compute 0.010265 is 3.4% of average load 0.300591 LDB: TIME 48491.8 LOAD: AVG 0.300591 MAX 0.323386 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48491.8 LOAD: AVG 0.300591 MAX 0.323386 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48491.8 LOAD: AVG 0.300591 MAX 0.316853 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48491.8 LDB: =============== DONE WITH MIGRATION ================ 48491.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48192000 -318.799 109.506 216.921 109.506 -348.847 -221.197 216.921 -221.197 -1081.13 GPRESSURE: 48192000 -351.547 120.847 210.987 180.784 -280.898 -121.529 158.817 -194.81 -1167.85 PRESSAVG: 48192000 -37.6273 -23.6243 -14.1951 -23.6243 53.8845 -20.1784 -14.1951 -20.1784 -9.20974 GPRESSAVG: 48192000 -36.6019 -24.4733 -14.1613 -24.8073 53.1811 -18.3684 -13.8218 -21.7247 -9.44702 TIMING: 48192000 CPU: 48490.3, 0.00844602/step Wall: 48490.3, 0.00844602/step, 4.24178 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48192000 1865.8229 10368.6092 6845.3253 83.8360 -67651.9855 -863.4595 0.0000 0.0000 21943.8332 -27408.0185 310.1473 -49351.8517 -27230.1739 310.3189 -582.9248 -600.0977 309935.1396 2.3491 2.3774 PRESSURE: 48192500 40.6784 38.5883 -10.6147 38.5883 180.977 -617.771 -10.6147 -617.771 327.496 GPRESSURE: 48192500 139.815 -3.48842 239.135 -13.2202 347.878 -464.549 -103.267 -529.173 148.06 PRESSAVG: 48192500 -64.1606 10.1398 -38.0902 10.1398 58.5199 -43.3715 -38.0902 -43.3715 -7.0639 GPRESSAVG: 48192500 -62.589 10.085 -38.4489 11.6378 57.3476 -45.7268 -40.8164 -42.9194 -7.03505 TIMING: 48192500 CPU: 48494.6, 0.00847732/step Wall: 48494.6, 0.00847732/step, 4.25632 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48192500 1820.0637 10249.6252 6856.3582 75.5417 -67689.9761 -619.1493 0.0000 0.0000 21680.4579 -27627.0787 306.4248 -49307.5366 -27470.2616 308.5552 183.0504 211.9178 310112.7153 -4.2348 -4.0922 PRESSURE: 48193000 -607.683 -324.747 -229.572 -324.747 -406.829 172.103 -229.572 172.103 -898.601 GPRESSURE: 48193000 -525.904 -305.549 -212.992 -284.62 -326.228 60.9751 -103.327 336.792 -986.559 PRESSAVG: 48193000 -55.1776 -77.8884 11.3083 -77.8884 48.9505 -16.0337 11.3083 -16.0337 9.87489 GPRESSAVG: 48193000 -56.5511 -76.3277 12.2419 -78.7095 47.37 -16.5056 12.3115 -14.082 12.159 TIMING: 48193000 CPU: 48498.8, 0.0085251/step Wall: 48498.8, 0.0085251/step, 4.27913 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48193000 1891.4510 10413.3749 6844.9733 80.2480 -67681.7939 -719.2120 0.0000 0.0000 21848.0450 -27322.9136 308.7934 -49170.9586 -27152.9508 308.1361 -637.7042 -612.8970 310112.7082 1.2159 0.9926 PRESSURE: 48193500 599.363 -54.7547 36.33 -54.7547 444.818 327.398 36.33 327.398 -37.5598 GPRESSURE: 48193500 405.469 -76.9219 65.9686 -2.74484 532.332 263.355 115.506 249.006 109.841 PRESSAVG: 48193500 -22.1618 -33.2322 -43.4801 -33.2322 92.7337 85.0816 -43.4801 85.0816 8.75407 GPRESSAVG: 48193500 -20.4879 -34.3701 -43.6826 -33.1406 93.8154 86.6331 -43.6434 84.9346 7.53268 TIMING: 48193500 CPU: 48503.1, 0.00848572/step Wall: 48503.1, 0.00848572/step, 4.25818 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48193500 1829.0105 10229.9455 6878.0409 69.1312 -67709.3752 -695.0418 0.0000 0.0000 22296.5655 -27101.7234 315.1327 -49398.2889 -26925.5970 309.6144 335.5403 349.2144 310115.4079 26.4420 26.9534 LDB: ============= START OF LOAD BALANCING ============== 48505 LDB: ============== END OF LOAD BALANCING =============== 48505 LDB: =============== DONE WITH MIGRATION ================ 48505 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48505.4 LDB: Largest compute 140 load 0.042382 is 14.1% of average load 0.300652 LDB: Average compute 0.010249 is 3.4% of average load 0.300652 LDB: TIME 48505.4 LOAD: AVG 0.300652 MAX 0.330642 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48505.4 LOAD: AVG 0.300652 MAX 0.330642 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48505.4 LOAD: AVG 0.300652 MAX 0.316695 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48505.4 LDB: =============== DONE WITH MIGRATION ================ 48505.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48194000 29.2107 -245.417 -112.271 -245.417 -280.047 -152.592 -112.271 -152.592 266.417 GPRESSURE: 48194000 -60.6293 -213.122 61.69 -282.23 -192.979 -212.225 -19.7415 -302.451 351.561 PRESSAVG: 48194000 -40.0501 -11.275 -77.4321 -11.275 92.7178 -9.78428 -77.4321 -9.78428 4.72528 GPRESSAVG: 48194000 -40.5619 -10.2327 -77.2912 -12.4872 92.0047 -9.24025 -76.8757 -14.0382 3.25655 TIMING: 48194000 CPU: 48507.2, 0.00837025/step Wall: 48507.2, 0.00837025/step, 4.19908 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48194000 1908.0999 10381.5295 6888.8845 85.2847 -67464.7347 -816.5010 0.0000 0.0000 22060.0916 -26957.3456 311.7904 -49017.4371 -26778.8734 311.3705 5.1937 32.6510 310964.6583 19.1310 18.2331 PRESSURE: 48194500 -27.0633 -21.5593 -73.4975 -21.5593 -291.285 -316.37 -73.4975 -316.37 13.3284 GPRESSURE: 48194500 -9.02574 197.406 -144.601 -240.704 -199.512 -333.954 42.3979 -369.369 -26.9169 PRESSAVG: 48194500 -67.1925 -6.5611 -13.3573 -6.5611 16.9508 29.6959 -13.3573 29.6959 -22.4065 GPRESSAVG: 48194500 -66.778 -4.62126 -14.1846 -6.13767 16.0352 30.5771 -15.2616 29.7603 -22.7038 TIMING: 48194500 CPU: 48511.4, 0.00840124/step Wall: 48511.4, 0.00840124/step, 4.21346 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48194500 1893.8165 10427.6254 6850.9616 80.7952 -67675.4629 -570.7542 0.0000 0.0000 21972.0712 -27020.9472 310.5464 -48993.0184 -26856.8956 311.6246 -101.6734 -78.4848 311613.7539 -24.2161 -24.4822 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 32.8034 69.2232 366.225 69.2232 -244.058 16.5618 366.225 16.5618 -99.1453 GPRESSURE: 48195000 -46.7501 14.7862 286.288 -37.652 -287.49 6.70071 449.788 44.1252 70.4664 PRESSAVG: 48195000 -33.9931 -44.7732 35.3443 -44.7732 6.58699 7.99215 35.3443 7.99215 6.38066 GPRESSAVG: 48195000 -34.5066 -44.9391 36.4723 -43.6363 7.60236 7.84497 31.1295 6.68825 7.66721 TIMING: 48195000 CPU: 48515.7, 0.00848504/step Wall: 48515.7, 0.00848504/step, 4.2543 hours remaining, 3875.628906 MB of memory 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 1929.8717 10251.4461 6891.5150 78.3273 -67702.2013 -676.3513 0.0000 0.0000 21936.7259 -27290.6666 310.0468 -49227.3925 -27110.3441 312.0080 -103.4665 -87.9245 309941.8046 -7.0085 -6.4123 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48195000 LDB: ============= START OF LOAD BALANCING ============== 48518.5 LDB: ============== END OF LOAD BALANCING =============== 48518.5 LDB: =============== DONE WITH MIGRATION ================ 48518.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48518.8 LDB: Largest compute 1480 load 0.041252 is 13.7% of average load 0.300878 LDB: Average compute 0.010269 is 3.4% of average load 0.300878 LDB: TIME 48518.8 LOAD: AVG 0.300878 MAX 0.328885 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48518.9 LOAD: AVG 0.300878 MAX 0.328885 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48518.9 LOAD: AVG 0.300878 MAX 0.3171 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48518.9 LDB: =============== DONE WITH MIGRATION ================ 48518.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48195500 274.109 84.2989 -368.576 84.2989 -481.474 125.419 -368.576 125.419 -127.643 GPRESSURE: 48195500 371.261 48.1873 -478.094 -17.1389 -553.121 254.273 -425.268 104.976 -104.829 PRESSAVG: 48195500 59.1462 -39.5422 5.03181 -39.5422 9.4101 55.7514 5.03181 55.7514 -14.6461 GPRESSAVG: 48195500 60.6129 -38.4155 4.61236 -38.3501 7.27967 56.267 6.58793 57.0856 -14.0738 TIMING: 48195500 CPU: 48519.9, 0.00844897/step Wall: 48519.9, 0.00844897/step, 4.23505 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48195500 1860.6806 10307.3185 6891.8934 78.7403 -67755.8680 -656.1081 0.0000 0.0000 22240.4249 -27032.9183 314.3392 -49273.3433 -26859.8309 310.3432 -111.6692 -95.5629 311194.8936 17.9701 17.9396 PRESSURE: 48196000 -254.818 -126.769 33.3236 -126.769 28.0913 -217.09 33.3236 -217.09 145.345 GPRESSURE: 48196000 -146.951 -25.7527 122.126 -12.4776 33.4679 -324.505 60.4809 -158.215 56.2515 PRESSAVG: 48196000 111.8 47.5168 -79.6177 47.5168 -53.4484 23.2538 -79.6177 23.2538 -11.1917 GPRESSAVG: 48196000 112.057 47.5361 -77.2031 46.8353 -51.3587 21.7949 -77.1091 21.4046 -11.2606 TIMING: 48196000 CPU: 48524.1, 0.00843985/step Wall: 48524.1, 0.00843985/step, 4.2293 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48196000 1873.5606 10365.4878 6803.8971 77.9592 -67632.2566 -733.5081 0.0000 0.0000 22239.6298 -27005.2303 314.3280 -49244.8600 -26826.3937 311.3611 -27.1272 -19.0772 309040.9040 15.7198 16.4794 PRESSURE: 48196500 -156.867 -59.6802 38.6586 -59.6802 -286.645 20.9084 38.6586 20.9084 859.545 GPRESSURE: 48196500 -138.319 51.404 147.983 -234.488 -155.28 112.229 71.8966 83.4209 790.951 PRESSAVG: 48196500 30.4176 8.22888 -28.387 8.22888 41.2788 72.1538 -28.387 72.1538 -0.720152 GPRESSAVG: 48196500 32.3376 6.42591 -28.2895 10.4406 39.3895 71.2719 -27.4789 75.0623 -0.345269 TIMING: 48196500 CPU: 48528.4, 0.00847528/step Wall: 48528.4, 0.00847528/step, 4.24588 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48196500 1876.2735 10314.8975 6889.6166 81.7872 -67420.8373 -736.3013 0.0000 0.0000 21949.2642 -27045.2997 310.2240 -48994.5639 -26879.7666 311.9366 138.6779 165.7841 312065.0995 23.6588 23.7940 LDB: ============= START OF LOAD BALANCING ============== 48532 LDB: ============== END OF LOAD BALANCING =============== 48532 LDB: =============== DONE WITH MIGRATION ================ 48532 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48532.4 LDB: Largest compute 140 load 0.044156 is 14.7% of average load 0.300350 LDB: Average compute 0.010210 is 3.4% of average load 0.300350 LDB: TIME 48532.4 LOAD: AVG 0.30035 MAX 0.323389 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48532.4 LOAD: AVG 0.30035 MAX 0.323389 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48532.4 LOAD: AVG 0.30035 MAX 0.316674 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48532.4 LDB: =============== DONE WITH MIGRATION ================ 48532.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48197000 199.674 -227.253 371.089 -227.253 -134.07 -63.1247 371.089 -63.1247 -706.791 GPRESSURE: 48197000 258.352 -226.512 267.388 -270.224 -106.686 -156.77 420.965 166.395 -745.27 PRESSAVG: 48197000 -34.0024 -34.0362 30.1345 -34.0362 63.9643 37.1723 30.1345 37.1723 -56.522 GPRESSAVG: 48197000 -32.791 -37.2931 30.3322 -36.7817 61.3533 38.4555 27.845 38.6943 -56.2157 TIMING: 48197000 CPU: 48532.6, 0.00844812/step Wall: 48532.6, 0.00844812/step, 4.2311 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48197000 1802.3271 10207.7812 6868.1855 86.9402 -67389.1049 -931.3832 0.0000 0.0000 21923.8002 -27431.4539 309.8641 -49355.2541 -27261.2865 310.5858 -213.7293 -197.8679 312520.7733 -8.8534 -9.2178 PRESSURE: 48197500 -20.5446 -46.9539 -81.923 -46.9539 159.176 -15.6005 -81.923 -15.6005 -97.2829 GPRESSURE: 48197500 -33.8077 -118.864 15.6897 -4.20393 224.29 -68.8389 -59.8083 113.336 -99.6115 PRESSAVG: 48197500 20.4291 -63.0982 39.0466 -63.0982 -17.1298 3.45315 39.0466 3.45315 -41.3507 GPRESSAVG: 48197500 18.8595 -60.7611 37.4358 -65.5291 -17.5618 3.49838 39.7182 3.53571 -42.2328 TIMING: 48197500 CPU: 48536.8, 0.00840105/step Wall: 48536.8, 0.00840105/step, 4.20636 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48197500 1888.5955 10309.5045 6882.2368 80.7866 -67706.4061 -645.8639 0.0000 0.0000 22125.7341 -27065.4125 312.7182 -49191.1466 -26881.4335 310.0163 13.7828 30.2902 311382.3868 -12.6838 -13.6450 PRESSURE: 48198000 212.386 83.6555 477.776 83.6555 -582.214 -353.527 477.776 -353.527 -343.96 GPRESSURE: 48198000 173.179 78.6072 548.937 61.356 -372.192 -314.54 95.3522 -517.329 -403.067 PRESSAVG: 48198000 -8.15098 -78.7491 51.5628 -78.7491 11.8476 86.9134 51.5628 86.9134 -23.4866 GPRESSAVG: 48198000 -6.91099 -78.8526 51.2509 -77.0416 12.1298 86.5454 51.0374 85.3813 -24.3605 TIMING: 48198000 CPU: 48541, 0.00847611/step Wall: 48541, 0.00847611/step, 4.24277 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48198000 1891.1427 10335.8904 6873.5004 78.5384 -67811.6226 -656.1383 0.0000 0.0000 22048.6950 -27239.9940 311.6294 -49288.6890 -27073.2714 311.2462 -237.9293 -200.6931 309785.7195 -6.5967 -6.3806 LDB: ============= START OF LOAD BALANCING ============== 48545.5 LDB: ============== END OF LOAD BALANCING =============== 48545.5 LDB: =============== DONE WITH MIGRATION ================ 48545.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48545.9 LDB: Largest compute 140 load 0.041941 is 14.0% of average load 0.300445 LDB: Average compute 0.010255 is 3.4% of average load 0.300445 LDB: TIME 48545.9 LOAD: AVG 0.300445 MAX 0.323333 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48545.9 LOAD: AVG 0.300445 MAX 0.323333 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48545.9 LOAD: AVG 0.300445 MAX 0.316617 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48545.9 LDB: =============== DONE WITH MIGRATION ================ 48545.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48198500 176.292 -63.4919 -14.5699 -63.4919 -165.714 125.647 -14.5699 125.647 -361.409 GPRESSURE: 48198500 -45.8361 -214.569 -37.744 -149.87 103.185 48.8208 -54.1874 -78.6615 -313.349 PRESSAVG: 48198500 24.3629 16.4995 61.4278 16.4995 10.6483 9.20565 61.4278 9.20565 -7.02896 GPRESSAVG: 48198500 22.6825 19.0309 60.9651 13.5256 11.9656 9.70481 60.4817 7.27443 -7.78817 TIMING: 48198500 CPU: 48545.3, 0.00845427/step Wall: 48545.3, 0.00845427/step, 4.23066 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48198500 1849.9522 10359.7906 6858.5183 80.3355 -67549.2587 -818.1485 0.0000 0.0000 21915.9905 -27302.8201 309.7538 -49218.8106 -27129.6703 310.8012 -116.9435 -85.3333 311577.6013 9.3274 8.9533 PRESSURE: 48199000 -233.151 -589.945 -40.4157 -589.945 -198.329 -267.13 -40.4157 -267.13 -706.85 GPRESSURE: 48199000 -245.836 -470.065 -164.358 -524.278 -258.609 -222.388 -98.1544 -73.855 -602.481 PRESSAVG: 48199000 -1.36156 -54.8472 -8.59722 -54.8472 -15.8705 26.2255 -8.59722 26.2255 -10.974 GPRESSAVG: 48199000 -1.12577 -54.729 -8.64528 -56.6228 -17.99 25.3948 -6.9555 29.8194 -9.68139 TIMING: 48199000 CPU: 48549.5, 0.00841948/step Wall: 48549.5, 0.00841948/step, 4.21208 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48199000 1911.8854 10378.0361 6831.0953 72.8146 -67820.4632 -748.6502 0.0000 0.0000 21918.2928 -27456.9892 309.7863 -49375.2820 -27280.0664 309.5469 -379.4430 -368.9754 311061.9951 -9.4020 -9.5990 PRESSURE: 48199500 455.366 -251.236 91.5938 -251.236 -185.82 -132.274 91.5938 -132.274 -21.4261 GPRESSURE: 48199500 474.639 -367.973 160.428 -501.683 -269.562 -121.875 33.5218 106.919 103.419 PRESSAVG: 48199500 71.4425 -24.4329 -21.3732 -24.4329 -15.862 55.1773 -21.3732 55.1773 -9.99812 GPRESSAVG: 48199500 71.0031 -22.8732 -22.0919 -27.4702 -14.2776 51.4259 -22.1503 55.9415 -13.6135 TIMING: 48199500 CPU: 48553.7, 0.00837624/step Wall: 48553.7, 0.00837624/step, 4.18928 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48199500 1908.3740 10228.8705 6816.2926 99.4401 -67706.0717 -694.0477 0.0000 0.0000 21989.2933 -27357.8488 310.7898 -49347.1421 -27181.0949 309.7350 82.7068 102.8316 311001.7561 15.1941 14.3707 LDB: ============= START OF LOAD BALANCING ============== 48559 LDB: ============== END OF LOAD BALANCING =============== 48559 LDB: =============== DONE WITH MIGRATION ================ 48559 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48559.3 LDB: Largest compute 140 load 0.042607 is 14.2% of average load 0.300709 LDB: Average compute 0.010244 is 3.4% of average load 0.300709 LDB: TIME 48559.3 LOAD: AVG 0.300709 MAX 0.32687 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48559.3 LOAD: AVG 0.300709 MAX 0.32687 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48559.4 LOAD: AVG 0.300709 MAX 0.316619 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48559.4 LDB: =============== DONE WITH MIGRATION ================ 48559.4 Info: useSync: 1 useProxySync: 0 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 481.34 -457.283 401.914 -457.283 335.909 -128.083 401.914 -128.083 -91.1145 GPRESSURE: 48200000 556.059 -299.316 343.54 -393.374 304.124 110.187 295.172 -4.7266 -68.1439 PRESSAVG: 48200000 21.0927 -11.4597 7.90593 -11.4597 -24.0466 54.6561 7.90593 54.6561 12.0895 GPRESSAVG: 48200000 21.798 -13.0565 6.82618 -10.8113 -24.32 55.7555 11.0626 53.7279 11.9938 TIMING: 48200000 CPU: 48557.9, 0.00848897/step Wall: 48557.9, 0.00848897/step, 4.24448 hours remaining, 3875.628906 MB of memory 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 1903.2910 10283.0012 6856.3417 82.5365 -67752.2512 -718.2722 0.0000 0.0000 22007.6354 -27337.7176 311.0491 -49345.3530 -27174.2767 309.5298 242.0448 264.0129 311222.2195 3.0452 3.1573 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48200000 PRESSURE: 48200500 117.889 128.759 61.1688 128.759 -473.606 449.582 61.1688 449.582 -306.271 GPRESSURE: 48200500 79.7006 245.185 -100.311 11.002 -380.285 489.742 46.2287 299.348 -265.809 PRESSAVG: 48200500 -2.35189 2.39085 35.8749 2.39085 -103.332 70.6004 35.8749 70.6004 -9.00379 GPRESSAVG: 48200500 -1.78059 2.82615 35.3166 1.98968 -104.911 69.6598 36.7016 70.0481 -10.2961 TIMING: 48200500 CPU: 48562.1, 0.0084178/step Wall: 48562.1, 0.0084178/step, 4.20773 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48200500 1882.8871 10354.3754 6877.0815 75.8117 -67751.9304 -865.2907 0.0000 0.0000 22026.7158 -27400.3497 311.3187 -49427.0655 -27232.2946 309.8972 -220.6629 -188.7978 310502.1477 -38.2291 -38.9959 PRESSURE: 48201000 -40.8983 38.8144 309.39 38.8144 -593.137 -74.4898 309.39 -74.4898 -244.301 GPRESSURE: 48201000 -79.3311 140.285 67.6584 -59.8098 -582.685 32.237 295.211 -69.5295 -115.998 PRESSAVG: 48201000 9.95887 35.426 22.062 35.426 42.5387 21.2436 22.062 21.2436 -2.26328 GPRESSAVG: 48201000 7.93936 35.5052 21.8043 35.5715 41.7523 19.8173 23.751 20.8885 -0.175876 TIMING: 48201000 CPU: 48566.3, 0.00842623/step Wall: 48566.3, 0.00842623/step, 4.21078 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48201000 1881.3437 10290.5630 6807.8295 93.4245 -67728.0399 -674.7295 0.0000 0.0000 21879.1032 -27450.5055 309.2324 -49329.6086 -27275.3657 309.0599 -292.7788 -259.3380 311426.0662 16.7448 16.5052 PRESSURE: 48201500 -348.98 -195.384 2.07778 -195.384 -35.6662 44.924 2.07778 44.924 -101.873 GPRESSURE: 48201500 -405.245 -203.96 58.6732 -340.723 255.224 86.2927 -80.4629 108.361 -273.482 PRESSAVG: 48201500 -27.2604 58.4487 39.9507 58.4487 7.65134 34.395 39.9507 34.395 -53.8246 GPRESSAVG: 48201500 -25.1596 59.6653 41.0895 56.3436 9.01534 32.5474 38.979 34.0976 -54.7211 TIMING: 48201500 CPU: 48570.5, 0.00844198/step Wall: 48570.5, 0.00844198/step, 4.21747 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48201500 1872.4786 10364.9067 6864.4630 73.2868 -67649.5996 -720.1228 0.0000 0.0000 21816.9408 -27377.6464 308.3538 -49194.5873 -27194.6727 309.6724 -162.1729 -141.1678 310972.0544 -24.4779 -23.6218 LDB: ============= START OF LOAD BALANCING ============== 48572.5 LDB: ============== END OF LOAD BALANCING =============== 48572.5 LDB: =============== DONE WITH MIGRATION ================ 48572.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48572.9 LDB: Largest compute 1106 load 0.043624 is 14.5% of average load 0.301069 LDB: Average compute 0.010259 is 3.4% of average load 0.301069 LDB: TIME 48572.9 LOAD: AVG 0.301069 MAX 0.322826 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48572.9 LOAD: AVG 0.301069 MAX 0.322826 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48572.9 LOAD: AVG 0.301069 MAX 0.31755 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48572.9 LDB: =============== DONE WITH MIGRATION ================ 48572.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48202000 242.564 33.7776 -205.497 33.7776 -65.35 -320.454 -205.497 -320.454 -240.223 GPRESSURE: 48202000 225.401 86.7741 -78.1554 242.412 53.8058 -281.87 -296.464 -234.04 -236.438 PRESSAVG: 48202000 -49.0279 105.508 39.6811 105.508 -35.6414 -17.6747 39.6811 -17.6747 2.00197 GPRESSAVG: 48202000 -51.0483 105.455 40.2507 106.655 -37.1449 -18.563 38.4917 -14.9077 2.42117 TIMING: 48202000 CPU: 48574.8, 0.00845927/step Wall: 48574.8, 0.00845927/step, 4.22494 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48202000 1858.5742 10325.5548 6875.2336 86.0656 -67647.0369 -717.5106 0.0000 0.0000 22079.5333 -27139.5861 312.0652 -49219.1193 -26969.3257 309.6175 -21.0031 14.2564 311571.9055 -27.5558 -28.5907 PRESSURE: 48202500 -146.609 -96.7931 -416.771 -96.7931 56.5127 129.853 -416.771 129.853 -65.8645 GPRESSURE: 48202500 -104.096 78.2398 -465.523 -377.876 43.4058 145.509 -366.862 46.3915 -26.9825 PRESSAVG: 48202500 26.7012 84.9966 -79.2066 84.9966 -26.4427 -11.8266 -79.2066 -11.8266 -2.39062 GPRESSAVG: 48202500 27.4409 84.1604 -79.8382 83.6092 -26.5143 -12.3403 -79.8013 -12.0654 -0.154832 TIMING: 48202500 CPU: 48579, 0.00840432/step Wall: 48579, 0.00840432/step, 4.19632 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48202500 1866.1938 10411.6432 6861.9015 79.0204 -67835.3433 -620.7159 0.0000 0.0000 22025.5927 -27211.7076 311.3029 -49237.3003 -27036.9395 310.4005 -51.9868 -29.2243 312334.0999 -0.7107 0.2573 PRESSURE: 48203000 170.379 -237.567 95.3724 -237.567 -98.6987 -324.391 95.3724 -324.391 -211.359 GPRESSURE: 48203000 57.3373 -23.2156 126.577 -276.676 97.3763 -250.728 -53.1523 -220.798 -217.564 PRESSAVG: 48203000 44.1108 -4.01175 16.128 -4.01175 -31.0333 -31.1938 16.128 -31.1938 -19.5451 GPRESSAVG: 48203000 42.8612 -4.36833 14.6998 -6.56814 -30.0308 -31.0105 17.2223 -30.2848 -19.3695 TIMING: 48203000 CPU: 48583.2, 0.00837819/step Wall: 48583.2, 0.00837819/step, 4.18212 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48203000 1880.6753 10289.2872 6879.7931 85.4037 -67678.7995 -729.4607 0.0000 0.0000 21875.0674 -27398.0335 309.1754 -49273.1009 -27229.1704 310.0903 -46.5595 -20.9503 310191.6477 -2.1559 -2.1797 LDB: ============= START OF LOAD BALANCING ============== 48586 LDB: ============== END OF LOAD BALANCING =============== 48586 LDB: =============== DONE WITH MIGRATION ================ 48586 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48586.3 LDB: Largest compute 130 load 0.041933 is 14.0% of average load 0.299691 LDB: Average compute 0.010209 is 3.4% of average load 0.299691 LDB: TIME 48586.3 LOAD: AVG 0.299691 MAX 0.325402 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48586.3 LOAD: AVG 0.299691 MAX 0.325402 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48586.3 LOAD: AVG 0.299691 MAX 0.315855 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48586.3 LDB: =============== DONE WITH MIGRATION ================ 48586.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48203500 -445.16 -95.6517 66.0675 -95.6517 -145.594 -65.5477 66.0675 -65.5477 342.807 GPRESSURE: 48203500 -305.337 16.9335 61.333 -367.86 -237.456 -150.966 7.96312 -42.3527 362.487 PRESSAVG: 48203500 -81.3699 12.2992 70.8177 12.2992 -33.8868 -35.139 70.8177 -35.139 14.6015 GPRESSAVG: 48203500 -81.189 12.705 73.0395 15.1213 -32.6219 -34.3344 67.5622 -35.2823 14.1181 TIMING: 48203500 CPU: 48587.4, 0.00840725/step Wall: 48587.4, 0.00840725/step, 4.19545 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48203500 1862.6316 10465.2707 6880.5401 86.1272 -68116.8525 -535.4200 0.0000 0.0000 21996.8405 -27360.8623 310.8965 -49357.7028 -27187.3351 309.0394 -82.6489 -60.1020 310172.4767 -33.5517 -33.2309 PRESSURE: 48204000 271.52 19.7947 -145.399 19.7947 3.31292 328.073 -145.399 328.073 388.821 GPRESSURE: 48204000 224.115 93.5592 -54.5345 210.39 144.396 170.357 154.129 282.261 346.729 PRESSAVG: 48204000 9.94687 2.9742 -42.2453 2.9742 41.3599 12.4947 -42.2453 12.4947 -2.46418 GPRESSAVG: 48204000 9.42114 1.41584 -43.7996 4.06198 42.9105 14.1076 -39.5605 11.6661 -1.22891 TIMING: 48204000 CPU: 48591.6, 0.00841591/step Wall: 48591.6, 0.00841591/step, 4.1986 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48204000 1841.9617 10329.4980 6891.5607 85.1834 -67720.0682 -562.2464 0.0000 0.0000 21891.7164 -27242.3944 309.4107 -49134.1108 -27066.1385 310.7322 221.2179 238.4134 309763.4804 16.2809 17.0342 PRESSURE: 48204500 -513.653 -374.647 -243.493 -374.647 -700.165 -378.165 -243.493 -378.165 -748.103 GPRESSURE: 48204500 -560.351 -303.97 -182.99 -420.063 -722.846 -250.108 -464.332 -398.228 -627.447 PRESSAVG: 48204500 -40.9456 -33.1082 -8.14272 -33.1082 -3.81856 -47.8419 -8.14272 -47.8419 2.84559 GPRESSAVG: 48204500 -41.3026 -32.9702 -7.86151 -34.2358 -4.56537 -48.0479 -8.34177 -48.7015 2.46438 TIMING: 48204500 CPU: 48595.8, 0.00840655/step Wall: 48595.8, 0.00840655/step, 4.19277 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48204500 1940.3375 10500.2121 6909.5665 83.8297 -67777.1058 -791.8265 0.0000 0.0000 21960.5863 -27174.4003 310.3841 -49134.9866 -26997.8021 310.6865 -653.9733 -636.8810 312295.1492 -13.9728 -14.4679 LDB: ============= START OF LOAD BALANCING ============== 48599.4 LDB: ============== END OF LOAD BALANCING =============== 48599.4 LDB: =============== DONE WITH MIGRATION ================ 48599.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48599.8 LDB: Largest compute 2961 load 0.044354 is 14.8% of average load 0.299056 LDB: Average compute 0.010216 is 3.4% of average load 0.299056 LDB: TIME 48599.8 LOAD: AVG 0.299056 MAX 0.324494 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48599.8 LOAD: AVG 0.299056 MAX 0.324494 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48599.8 LOAD: AVG 0.299056 MAX 0.31494 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48599.8 LDB: =============== DONE WITH MIGRATION ================ 48599.8 Info: useSync: 1 useProxySync: 0 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 97.0433 73.5006 29.677 73.5006 40.7118 -6.19928 29.677 -6.19928 352.433 GPRESSURE: 48205000 178.344 129.076 49.0044 -48.4184 52.6087 53.3201 -23.2962 161.452 284.805 PRESSAVG: 48205000 21.0197 13.8157 1.65012 13.8157 -49.8981 25.1454 1.65012 25.1454 -3.51485 GPRESSAVG: 48205000 20.6502 14.3132 1.66315 12.6218 -48.8211 24.5449 1.77331 25.5945 -2.62794 TIMING: 48205000 CPU: 48600, 0.00847702/step Wall: 48600, 0.00847702/step, 4.22674 hours remaining, 3875.628906 MB of memory 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 1881.9269 10445.3522 6877.8055 72.5959 -67678.9848 -669.4910 0.0000 0.0000 22064.5877 -27006.2076 311.8540 -49070.7953 -26822.9516 311.6110 163.3960 171.9194 311736.0160 -10.7977 -10.2663 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48205000 PRESSURE: 48205500 46.8808 290.353 -194.76 290.353 -406.123 -0.127681 -194.76 -0.127681 205.333 GPRESSURE: 48205500 122.975 278.319 -135.597 264.85 -319.873 -38.6732 -106.223 236.831 96.364 PRESSAVG: 48205500 83.7394 73.1813 -10.8464 73.1813 -121.876 31.951 -10.8464 31.951 6.09851 GPRESSAVG: 48205500 83.93 72.8246 -11.1907 76.5317 -121.473 30.4831 -10.2299 32.1612 5.40811 TIMING: 48205500 CPU: 48604.2, 0.00843864/step Wall: 48604.2, 0.00843864/step, 4.20643 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48205500 1888.1000 10368.6184 6908.5403 93.1234 -67860.7271 -540.6938 0.0000 0.0000 21923.9494 -27219.0895 309.8663 -49143.0389 -27043.8014 311.4220 -51.3029 -33.5112 312035.9772 -10.6794 -10.7116 PRESSURE: 48206000 -366.436 -186.896 194.778 -186.896 604.789 122.972 194.778 122.972 227.871 GPRESSURE: 48206000 -338.456 -226.202 105.022 -421.791 575.334 43.1842 211.247 255.425 269.443 PRESSAVG: 48206000 8.86448 24.7424 16.2564 24.7424 -7.65721 -47.4186 16.2564 -47.4186 -7.15787 GPRESSAVG: 48206000 8.29162 25.5682 17.9652 23.6402 -8.1908 -47.2293 15.6607 -49.7617 -7.09476 TIMING: 48206000 CPU: 48608.4, 0.00839995/step Wall: 48608.4, 0.00839996/step, 4.18598 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48206000 1914.1513 10434.3682 6885.9574 87.5095 -67775.6442 -488.6800 0.0000 0.0000 22079.3572 -26862.9805 312.0627 -48942.3377 -26687.7746 311.9267 155.4079 168.7734 313014.1848 -1.9835 -2.3313 LDB: ============= START OF LOAD BALANCING ============== 48612.9 LDB: ============== END OF LOAD BALANCING =============== 48612.9 LDB: =============== DONE WITH MIGRATION ================ 48612.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48613.3 LDB: Largest compute 2961 load 0.044040 is 14.7% of average load 0.298837 LDB: Average compute 0.010186 is 3.4% of average load 0.298837 LDB: TIME 48613.3 LOAD: AVG 0.298837 MAX 0.324089 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48613.3 LOAD: AVG 0.298837 MAX 0.324089 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48613.3 LOAD: AVG 0.298837 MAX 0.315079 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48613.3 LDB: =============== DONE WITH MIGRATION ================ 48613.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48206500 -159.259 -95.6658 155.002 -95.6658 -107.817 215.978 155.002 215.978 -14.9952 GPRESSURE: 48206500 -241.665 -158.585 196.644 -201.627 71.4875 173.3 55.9597 238.342 -8.0511 PRESSAVG: 48206500 -29.0105 -44.3372 -32.8355 -44.3372 -44.7163 34.1763 -32.8355 34.1763 -11.5503 GPRESSAVG: 48206500 -29.6335 -41.743 -31.5482 -44.8766 -45.0602 34.4496 -32.9569 33.2028 -11.4077 TIMING: 48206500 CPU: 48612.6, 0.0084191/step Wall: 48612.6, 0.00841909/step, 4.19435 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48206500 1876.5354 10395.1954 6891.0012 81.0739 -67967.0055 -446.5269 0.0000 0.0000 21909.2403 -27260.4862 309.6584 -49169.7265 -27084.1777 311.2116 -94.0239 -59.4095 312206.5152 -28.4257 -28.7005 PRESSURE: 48207000 -366.505 -531.001 -87.3726 -531.001 -162.37 -251.097 -87.3726 -251.097 79.4088 GPRESSURE: 48207000 -443.437 -431.689 -48.0687 -367.396 4.17397 -121.525 56.8184 -380.438 -9.87116 PRESSAVG: 48207000 -31.3331 -51.5724 -11.1486 -51.5724 24.5515 11.9207 -11.1486 11.9207 -3.3802 GPRESSAVG: 48207000 -29.4882 -50.7837 -13.4849 -51.2791 23.106 10.8116 -10.6727 10.0021 -4.47514 TIMING: 48207000 CPU: 48616.9, 0.00846431/step Wall: 48616.9, 0.00846432/step, 4.2157 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48207000 1841.1445 10270.2258 6821.6867 80.6145 -67801.9019 -534.0346 0.0000 0.0000 22032.2251 -27290.0400 311.3966 -49322.2651 -27116.8226 309.7867 -149.8220 -149.7113 311847.6786 -3.3873 -3.6191 PRESSURE: 48207500 -125.879 380.648 -102.656 380.648 14.0729 -21.2631 -102.656 -21.2631 625.342 GPRESSURE: 48207500 -84.0358 538.147 -92.7442 471.328 37.2906 -94.6398 -123.488 -166.268 686.396 PRESSAVG: 48207500 -76.7356 -26.9396 -10.9225 -26.9396 16.2057 4.51336 -10.9225 4.51336 -40.69 GPRESSAVG: 48207500 -75.5548 -29.3816 -9.71128 -25.0107 16.2293 2.61092 -11.9256 1.29522 -40.8398 TIMING: 48207500 CPU: 48621.1, 0.00847351/step Wall: 48621.1, 0.00847351/step, 4.2191 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48207500 1854.4350 10395.5121 6862.3032 86.7901 -67937.1079 -509.8806 0.0000 0.0000 21998.1600 -27249.7879 310.9151 -49247.9480 -27075.8083 309.4261 171.1785 213.2169 311844.1809 -33.7399 -33.3885 LDB: ============= START OF LOAD BALANCING ============== 48626.5 LDB: ============== END OF LOAD BALANCING =============== 48626.5 LDB: =============== DONE WITH MIGRATION ================ 48626.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48626.8 LDB: Largest compute 2961 load 0.044415 is 14.8% of average load 0.299724 LDB: Average compute 0.010239 is 3.4% of average load 0.299724 LDB: TIME 48626.8 LOAD: AVG 0.299724 MAX 0.324418 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48626.8 LOAD: AVG 0.299724 MAX 0.324418 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48626.8 LOAD: AVG 0.299724 MAX 0.31562 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48626.8 LDB: =============== DONE WITH MIGRATION ================ 48626.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48208000 28.2043 -137.934 -66.1119 -137.934 508.864 -143.607 -66.1119 -143.607 298.73 GPRESSURE: 48208000 53.7721 -139.033 107.129 -240.817 632.782 -90.232 2.95836 -75.1101 203.942 PRESSAVG: 48208000 29.8934 5.97957 7.19416 5.97957 0.107831 39.5868 7.19416 39.5868 15.8295 GPRESSAVG: 48208000 31.3587 6.98253 6.88128 6.36802 -0.602494 40.7613 8.29174 41.6679 15.4226 TIMING: 48208000 CPU: 48625.4, 0.00847917/step Wall: 48625.4, 0.00847917/step, 4.22074 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48208000 1854.8305 10537.7637 6903.3934 77.2437 -67573.9586 -697.5163 0.0000 0.0000 22040.6584 -26857.5852 311.5158 -48898.2436 -26688.6107 311.1403 278.5996 296.8321 310119.7700 15.2769 15.3930 PRESSURE: 48208500 -620.775 151.125 -108.845 151.125 -483.236 -125.974 -108.845 -125.974 165.359 GPRESSURE: 48208500 -648.801 -83.1099 -134.493 180.778 -380.138 -83.2722 -94.8022 -35.8418 58.2729 PRESSAVG: 48208500 -63.0856 -21.1307 -73.7456 -21.1307 51.5979 -17.912 -73.7456 -17.912 22.6623 GPRESSAVG: 48208500 -63.2975 -20.4007 -73.3409 -20.659 52.6691 -18.1096 -73.9395 -19.1708 21.762 TIMING: 48208500 CPU: 48629.6, 0.00838698/step Wall: 48629.6, 0.00838698/step, 4.17369 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48208500 1870.5995 10351.0760 6867.7976 91.5312 -67709.7755 -485.2922 0.0000 0.0000 21881.8422 -27132.2212 309.2711 -49014.0634 -26968.4550 312.0040 -312.8842 -323.5553 312164.9130 3.7248 3.7112 PRESSURE: 48209000 68.9391 -282.72 -16.0651 -282.72 9.14 557.244 -16.0651 557.244 54.8258 GPRESSURE: 48209000 151.08 -160.657 -28.6615 -238.832 20.9092 330.476 83.6003 322.901 40.6746 PRESSAVG: 48209000 -20.9376 -18.6074 -71.0253 -18.6074 31.4239 -8.90883 -71.0253 -8.90883 21.1193 GPRESSAVG: 48209000 -19.1742 -15.9555 -71.5442 -18.1587 31.6601 -10.2352 -71.9684 -11.1301 22.0082 TIMING: 48209000 CPU: 48633.8, 0.00845639/step Wall: 48633.8, 0.00845639/step, 4.20705 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48209000 1856.9129 10508.0541 6862.3783 95.9717 -67579.8386 -709.3149 0.0000 0.0000 21910.1617 -27055.6747 309.6714 -48965.8364 -26887.7634 311.0432 44.3016 70.8881 313001.0474 10.5352 11.4980 PRESSURE: 48209500 -581.968 -213.273 288.712 -213.273 512.038 86.1498 288.712 86.1498 -563.573 GPRESSURE: 48209500 -577.858 -4.34182 159.986 -212.781 596.9 84.1019 133.789 41.4289 -576.113 PRESSAVG: 48209500 -76.8858 -7.41224 -97.698 -7.41224 86.2435 -38.048 -97.698 -38.048 11.8093 GPRESSAVG: 48209500 -77.5073 -8.6772 -96.1271 -7.88759 85.3306 -38.2577 -98.9876 -36.7782 14.7044 TIMING: 48209500 CPU: 48638, 0.00844083/step Wall: 48638, 0.00844083/step, 4.19814 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48209500 1858.4313 10450.7215 6904.7280 87.7697 -67668.6060 -617.0237 0.0000 0.0000 21799.5680 -27184.4112 308.1083 -48983.9792 -27019.6542 310.4994 -211.1681 -185.6904 312871.3018 7.0556 7.5092 LDB: ============= START OF LOAD BALANCING ============== 48640 LDB: ============== END OF LOAD BALANCING =============== 48640 LDB: =============== DONE WITH MIGRATION ================ 48640 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48640.3 LDB: Largest compute 89 load 0.043225 is 14.5% of average load 0.298367 LDB: Average compute 0.010179 is 3.4% of average load 0.298367 LDB: TIME 48640.3 LOAD: AVG 0.298367 MAX 0.318003 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48640.3 LOAD: AVG 0.298367 MAX 0.318003 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48640.3 LOAD: AVG 0.298367 MAX 0.314717 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48640.3 LDB: =============== DONE WITH MIGRATION ================ 48640.3 Info: useSync: 1 useProxySync: 0 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 549.213 67.0522 -316.194 67.0522 325.159 -273.897 -316.194 -273.897 -436.293 GPRESSURE: 48210000 502.79 -37.3893 -94.1171 -138.132 314.792 -311.986 -366.339 -77.8313 -294.003 PRESSAVG: 48210000 -59.7164 -71.1951 -65.7211 -71.1951 64.1454 -24.1817 -65.7211 -24.1817 -27.2288 GPRESSAVG: 48210000 -59.0436 -70.8793 -65.1767 -70.7835 62.2762 -24.5808 -67.2199 -23.4835 -27.3865 TIMING: 48210000 CPU: 48642.2, 0.00841348/step Wall: 48642.2, 0.00841348/step, 4.18337 hours remaining, 3875.628906 MB of memory 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 1834.6042 10400.5489 6828.8531 81.9797 -67828.0630 -562.9401 0.0000 0.0000 21975.8947 -27269.1225 310.6004 -49245.0172 -27093.9957 310.9276 146.0262 174.5264 311438.2841 -7.5999 -8.0513 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48210000 PRESSURE: 48210500 -63.051 281.836 -176.755 281.837 191.798 -115.094 -176.755 -115.094 -267.336 GPRESSURE: 48210500 -65.8185 248.896 -241.33 409.163 242.463 -27.1091 14.1926 -98.3068 -209.163 PRESSAVG: 48210500 -36.1241 -11.7909 -49.4536 -11.7909 50.7531 -7.57302 -49.4536 -7.57302 15.9044 GPRESSAVG: 48210500 -36.9501 -10.0571 -49.3166 -11.9265 52.1263 -7.03129 -46.6226 -8.71518 15.0126 TIMING: 48210500 CPU: 48646.4, 0.00845382/step Wall: 48646.4, 0.00845382/step, 4.20225 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48210500 1882.9991 10274.5036 6864.5130 87.4896 -67678.0803 -679.5252 0.0000 0.0000 21916.1421 -27331.9581 309.7559 -49248.1002 -27161.8950 309.9141 -46.1962 -10.8396 311482.7556 10.1778 10.0629 PRESSURE: 48211000 -372.542 -47.7073 -239.027 -47.7073 -60.1617 7.66426 -239.027 7.66426 38.6276 GPRESSURE: 48211000 -322.953 115.957 -194.24 -22.5328 -65.5577 -90.2282 -304.222 48.192 109.587 PRESSAVG: 48211000 -14.0645 -41.2751 -56.9418 -41.2751 40.1505 -15.9851 -56.9418 -15.9851 -15.7499 GPRESSAVG: 48211000 -14.2511 -42.3865 -55.2655 -40.4175 40.5563 -17.4011 -58.53 -14.857 -13.0842 TIMING: 48211000 CPU: 48650.6, 0.00839386/step Wall: 48650.6, 0.00839386/step, 4.17128 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48211000 1867.0557 10195.5820 6882.0140 80.8323 -68066.3063 -468.8561 0.0000 0.0000 22003.3876 -27506.2908 310.9890 -49509.6784 -27330.3219 308.9786 -131.3586 -92.9747 310088.6476 3.4454 4.4070 LDB: ============= START OF LOAD BALANCING ============== 48653.4 LDB: ============== END OF LOAD BALANCING =============== 48653.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 48653.4 LDB: ============= START OF LOAD BALANCING ============== 48653.8 LDB: Largest compute 3033 load 0.041267 is 13.7% of average load 0.300686 LDB: Average compute 0.010268 is 3.4% of average load 0.300686 LDB: TIME 48653.8 LOAD: AVG 0.300686 MAX 0.330024 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48653.8 LOAD: AVG 0.300686 MAX 0.330024 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48653.8 LOAD: AVG 0.300686 MAX 0.316668 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48653.8 LDB: =============== DONE WITH MIGRATION ================ 48653.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48211500 110.507 -127.095 686.305 -127.095 -326.977 322.262 686.305 322.262 -245.949 GPRESSURE: 48211500 56.2561 -35.0929 602.123 -100.396 -129.34 466.96 574.943 142.823 -284.793 PRESSAVG: 48211500 -71.8399 -11.626 2.16265 -11.626 10.9884 -49.3105 2.16265 -49.3105 -10.5294 GPRESSAVG: 48211500 -72.7016 -11.7827 2.02749 -12.2551 11.5028 -46.6777 2.51954 -49.6347 -11.3571 TIMING: 48211500 CPU: 48654.8, 0.00843128/step Wall: 48654.8, 0.00843128/step, 4.18871 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48211500 1918.5017 10174.8806 6938.3024 83.2692 -67503.8616 -672.7980 0.0000 0.0000 21919.0784 -27142.6274 309.7974 -49061.7058 -26966.7000 309.1236 -154.1394 -119.2923 312434.0865 -23.7936 -24.1853 PRESSURE: 48212000 -32.53 41.2338 317.449 41.2338 -529.583 -238.643 317.449 -238.643 -1.56996 GPRESSURE: 48212000 -168.273 11.7802 233.315 132.323 -298.864 -156.475 363.102 -270.914 -56.7218 PRESSAVG: 48212000 5.50681 21.8165 -40.0893 21.8165 24.5929 15.3314 -40.0893 15.3314 -27.9796 GPRESSAVG: 48212000 5.32137 21.5183 -39.5829 19.017 23.5023 15.032 -37.9435 14.473 -26.8731 TIMING: 48212000 CPU: 48659, 0.00836703/step Wall: 48659, 0.00836703/step, 4.15562 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48212000 1860.5394 10349.7605 6968.9983 78.6702 -67560.5514 -629.2463 0.0000 0.0000 21908.5333 -27023.2959 309.6484 -48931.8292 -26851.8375 310.3760 -187.8944 -174.6197 311513.2804 0.7067 0.6502 PRESSURE: 48212500 537.249 151.379 -323.107 151.379 668.761 57.9437 -323.107 57.9437 173.719 GPRESSURE: 48212500 542.128 113.559 -180.539 131.91 719.705 -34.3611 -268.744 154 292.095 PRESSAVG: 48212500 -9.89275 31.371 -33.9994 31.371 -28.9027 30.7631 -33.9994 30.7631 9.89977 GPRESSAVG: 48212500 -9.74397 31.0942 -33.2386 30.5453 -27.7987 30.7727 -35.1761 33.4952 10.9262 TIMING: 48212500 CPU: 48663.3, 0.00845286/step Wall: 48663.3, 0.00845286/step, 4.19708 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48212500 1805.3799 10199.5256 6933.2010 92.2591 -67733.7212 -525.5229 0.0000 0.0000 22136.8603 -27092.0182 312.8755 -49228.8785 -26914.4801 311.4008 459.9098 517.9762 311851.6584 -9.6319 -8.8722 LDB: ============= START OF LOAD BALANCING ============== 48666.9 LDB: ============== END OF LOAD BALANCING =============== 48666.9 LDB: =============== DONE WITH MIGRATION ================ 48666.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48667.3 LDB: Largest compute 140 load 0.042261 is 14.1% of average load 0.300198 LDB: Average compute 0.010206 is 3.4% of average load 0.300198 LDB: TIME 48667.3 LOAD: AVG 0.300198 MAX 0.320997 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48667.3 LOAD: AVG 0.300198 MAX 0.320997 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48667.3 LOAD: AVG 0.300198 MAX 0.316608 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48667.3 LDB: =============== DONE WITH MIGRATION ================ 48667.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48213000 402.346 -214.874 241.879 -214.874 -553.651 -39.3811 241.879 -39.3811 -461.308 GPRESSURE: 48213000 279.844 -307.136 135.19 -326.522 -390.258 -28.7521 359.459 240.808 -474.888 PRESSAVG: 48213000 -65.4409 -27.2079 12.245 -27.2079 -19.6372 10.063 12.245 10.063 -22.062 GPRESSAVG: 48213000 -65.935 -29.8818 13.8543 -26.8798 -17.5306 10.6026 11.6353 10.0715 -21.3906 TIMING: 48213000 CPU: 48667.5, 0.00845371/step Wall: 48667.5, 0.00845371/step, 4.19633 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48213000 1855.4800 10330.8358 6951.7279 75.9386 -67705.8939 -683.1655 0.0000 0.0000 22024.3428 -27150.7342 311.2852 -49175.0771 -26979.7725 310.4259 -204.2043 -195.1004 313468.2724 -35.7134 -34.9521 PRESSURE: 48213500 585.776 -331.442 27.0023 -331.442 31.302 -250.596 27.0023 -250.596 -295.512 GPRESSURE: 48213500 519.761 -356.347 30.2347 -132.583 179.334 -198.84 11.1477 -241.059 -249.29 PRESSAVG: 48213500 -19.6682 -11.4608 -35.9478 -11.4608 93.0437 1.22832 -35.9478 1.22832 11.1616 GPRESSAVG: 48213500 -18.3978 -9.72334 -36.4053 -11.5661 91.7146 0.714223 -34.5288 -0.0691192 10.9165 TIMING: 48213500 CPU: 48671.7, 0.00841509/step Wall: 48671.7, 0.00841509/step, 4.17599 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48213500 1820.9847 10305.7477 6927.8396 89.8933 -67877.7774 -447.0693 0.0000 0.0000 22052.5248 -27127.8565 311.6835 -49180.3814 -26954.6332 310.7411 107.1888 149.9350 312415.4074 28.1790 28.0778 PRESSURE: 48214000 -134.1 -99.6936 430.963 -99.6936 -187.459 -102.653 430.963 -102.653 -292.346 GPRESSURE: 48214000 -85.3469 -224.497 441.8 -273.549 -74.3822 -170.373 161.26 -229.293 -423.416 PRESSAVG: 48214000 -39.3782 10.4001 7.20872 10.4001 70.4916 -1.79102 7.20872 -1.79102 -7.11996 GPRESSAVG: 48214000 -39.9787 9.93659 8.68395 9.98039 69.5876 -0.638236 4.39504 -0.174589 -6.68434 TIMING: 48214000 CPU: 48675.9, 0.00841737/step Wall: 48675.9, 0.00841737/step, 4.17595 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48214000 1925.0811 10300.1885 6865.1532 83.6115 -67972.6718 -535.8006 0.0000 0.0000 21832.9568 -27501.4814 308.5802 -49334.4382 -27332.1459 309.6656 -204.6349 -194.3816 311603.6357 7.9978 7.6415 LDB: ============= START OF LOAD BALANCING ============== 48680.4 LDB: ============== END OF LOAD BALANCING =============== 48680.4 LDB: =============== DONE WITH MIGRATION ================ 48680.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48680.7 LDB: Largest compute 140 load 0.043487 is 14.5% of average load 0.299293 LDB: Average compute 0.010196 is 3.4% of average load 0.299293 LDB: TIME 48680.7 LOAD: AVG 0.299293 MAX 0.323352 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48680.7 LOAD: AVG 0.299293 MAX 0.323352 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48680.7 LOAD: AVG 0.299293 MAX 0.315613 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48680.7 LDB: =============== DONE WITH MIGRATION ================ 48680.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48214500 300.67 -209.927 158.032 -209.927 348.832 84.8018 158.032 84.8018 325.818 GPRESSURE: 48214500 386.552 -119.614 226.33 -309.692 466.923 79.1083 98.3641 -27.1616 225.315 PRESSAVG: 48214500 -35.83 -7.72338 8.87251 -7.72338 85.4688 -10.2774 8.87251 -10.2774 55.2125 GPRESSAVG: 48214500 -36.317 -6.48563 6.24702 -8.2066 85.4971 -10.6029 9.38644 -11.1537 54.7116 TIMING: 48214500 CPU: 48680.1, 0.0084139/step Wall: 48680.1, 0.0084139/step, 4.17306 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48214500 1811.2708 10256.2659 6869.3867 92.4302 -67591.5663 -614.5735 0.0000 0.0000 21756.9485 -27419.8377 307.5059 -49176.7862 -27234.6019 308.7508 325.1067 359.5966 312413.9966 34.9504 34.6305 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 -503.75 -90.4521 -15.6602 -90.4521 166.612 135.691 -15.6602 135.691 -146.764 GPRESSURE: 48215000 -377.558 51.6409 76.7594 -35.8371 104.74 170.222 37.6944 77.482 -114.097 PRESSAVG: 48215000 57.6366 -16.1697 -7.62325 -16.1697 2.92501 -52.1264 -7.62325 -52.1264 -8.65788 GPRESSAVG: 48215000 57.0268 -18.2541 -6.07878 -15.2255 1.88936 -50.483 -7.53848 -52.6 -8.33978 TIMING: 48215000 CPU: 48684.4, 0.00852192/step Wall: 48684.4, 0.00852192/step, 4.22545 hours remaining, 3875.628906 MB of memory 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 1861.1252 10359.9030 6900.5786 90.1694 -67812.3620 -546.4051 0.0000 0.0000 22083.0962 -27063.8946 312.1156 -49146.9908 -26886.1516 309.9167 -161.3009 -128.9717 311669.9937 17.3012 16.8588 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48215000 PRESSURE: 48215500 142.489 200.227 -77.8579 200.227 -82.7855 332.4 -77.8579 332.4 -5.64282 GPRESSURE: 48215500 272.47 37.4519 -123.965 104.832 -37.6761 222.317 -84.3137 283.152 -94.9858 PRESSAVG: 48215500 -7.11311 -41.0741 -75.3735 -41.0741 -35.392 -26.7883 -75.3735 -26.7883 3.50111 GPRESSAVG: 48215500 -8.40299 -41.5845 -75.9134 -39.4253 -35.6429 -26.5759 -72.1181 -27.6548 3.5867 TIMING: 48215500 CPU: 48688.6, 0.00853519/step Wall: 48688.6, 0.00853519/step, 4.23085 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48215500 1845.3355 10333.4992 6909.0859 85.0694 -67473.4614 -731.8452 0.0000 0.0000 22185.0577 -26847.2588 313.5567 -49032.3165 -26675.9042 312.3644 18.0203 46.6028 310988.0213 -13.0013 -13.4864 LDB: ============= START OF LOAD BALANCING ============== 48694 LDB: ============== END OF LOAD BALANCING =============== 48694 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 48694 LDB: ============= START OF LOAD BALANCING ============== 48694.3 LDB: Largest compute 3237 load 0.043781 is 14.5% of average load 0.300943 LDB: Average compute 0.010231 is 3.4% of average load 0.300943 LDB: TIME 48694.3 LOAD: AVG 0.300943 MAX 0.322538 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48694.3 LOAD: AVG 0.300943 MAX 0.322538 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48694.3 LOAD: AVG 0.300943 MAX 0.31727 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48694.3 LDB: =============== DONE WITH MIGRATION ================ 48694.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48216000 172.347 -104.536 -23.4834 -104.536 -24.8215 -215.606 -23.4834 -215.606 -780.357 GPRESSURE: 48216000 137.345 -112.99 -184.941 -256.518 -145.838 -293.748 -4.94434 -28.309 -646.25 PRESSAVG: 48216000 31.5922 19.9219 -31.4605 19.9219 7.75965 -19.7332 -31.4605 -19.7332 26.0567 GPRESSAVG: 48216000 32.4243 20.7704 -29.6668 19.9468 7.88808 -20.64 -32.5532 -19.8036 25.0758 TIMING: 48216000 CPU: 48692.9, 0.00844697/step Wall: 48692.9, 0.00844697/step, 4.18594 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48216000 1869.4063 10502.5453 6909.2060 93.4822 -67699.7514 -763.0229 0.0000 0.0000 21894.3513 -27193.7831 309.4479 -49088.1344 -27022.6205 311.3044 -210.9440 -218.2476 311178.5042 21.8028 21.7960 PRESSURE: 48216500 232.587 -323.655 -443.563 -323.655 234.8 286.127 -443.563 286.127 -107.769 GPRESSURE: 48216500 272.061 -108.054 -320.678 -419.765 162.545 374.318 -419.401 22.0714 -55.5039 PRESSAVG: 48216500 18.753 -24.2377 -51.0829 -24.2377 -49.1101 -13.0339 -51.0829 -13.0339 1.6025 GPRESSAVG: 48216500 17.549 -23.9709 -50.8534 -26.2105 -50.4755 -11.296 -50.683 -14.4267 2.29684 TIMING: 48216500 CPU: 48697.1, 0.00846838/step Wall: 48697.1, 0.00846838/step, 4.19538 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48216500 1919.4353 10274.5516 6942.1653 92.2108 -67758.3759 -696.9749 0.0000 0.0000 21818.0103 -27408.9775 308.3689 -49226.9878 -27237.3534 309.0799 119.8728 126.3675 311059.7663 -9.5849 -10.2099 PRESSURE: 48217000 16.7028 23.8599 -10.9004 23.8599 -341.683 111.703 -10.9004 111.703 13.931 GPRESSURE: 48217000 21.8323 179.451 -23.8889 -75.4407 -250.749 131.058 -112.098 -179.444 -86.375 PRESSAVG: 48217000 8.38355 24.4699 -60.6293 24.4699 -31.8773 39.7814 -60.6293 39.7814 21.7751 GPRESSAVG: 48217000 7.99152 26.4953 -61.206 24.8614 -31.5391 39.0657 -60.6783 40.728 20.1158 TIMING: 48217000 CPU: 48701.3, 0.00849322/step Wall: 48701.3, 0.00849322/step, 4.2065 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48217000 1803.4480 10252.8730 6842.3131 63.4221 -67745.5813 -696.5893 0.0000 0.0000 21879.0046 -27601.1097 309.2310 -49480.1143 -27420.6652 308.5576 -103.6831 -105.0974 311219.0680 -0.5729 -1.1440 PRESSURE: 48217500 -178.069 -72.3107 -308.079 -72.3107 322.313 189.567 -308.079 189.567 -41.9097 GPRESSURE: 48217500 -151.603 -90.2149 -132.013 108.609 317.446 205.78 -131.691 -68.8371 -10.5749 PRESSAVG: 48217500 29.6246 34.4156 -51.5909 34.4156 -48.8646 111.198 -51.5909 111.198 13.3971 GPRESSAVG: 48217500 30.4574 31.7941 -49.1274 32.4401 -51.2565 113.892 -50.154 108.515 15.3874 TIMING: 48217500 CPU: 48705.6, 0.00855628/step Wall: 48705.6, 0.00855628/step, 4.23655 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48217500 1847.5661 10205.5417 6869.6481 89.9070 -67984.7825 -396.2664 0.0000 0.0000 21767.8540 -27600.5321 307.6601 -49368.3860 -27429.3655 307.6237 34.1113 51.7562 310586.6242 -1.9476 -1.8039 LDB: ============= START OF LOAD BALANCING ============== 48707.6 LDB: ============== END OF LOAD BALANCING =============== 48707.6 LDB: =============== DONE WITH MIGRATION ================ 48707.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48707.9 LDB: Largest compute 140 load 0.039151 is 13.1% of average load 0.299525 LDB: Average compute 0.010224 is 3.4% of average load 0.299525 LDB: TIME 48707.9 LOAD: AVG 0.299525 MAX 0.327197 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48707.9 LOAD: AVG 0.299525 MAX 0.327197 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48707.9 LOAD: AVG 0.299525 MAX 0.315894 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48707.9 LDB: =============== DONE WITH MIGRATION ================ 48707.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48218000 481.299 -201.1 -201.645 -201.1 -150.677 -336.046 -201.645 -336.046 -306.626 GPRESSURE: 48218000 384.012 -297.276 -331.408 -153.834 -103.044 -159.793 -314.576 -122.776 -227.946 PRESSAVG: 48218000 10.9529 10.7815 -54.0382 10.7815 20.42 58.5184 -54.0382 58.5184 17.9599 GPRESSAVG: 48218000 10.5329 11.4917 -55.151 12.6523 20.9649 56.5342 -56.1038 60.3911 15.7845 TIMING: 48218000 CPU: 48709.8, 0.00842929/step Wall: 48709.8, 0.00842929/step, 4.1725 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48218000 1900.0016 10299.1903 6890.6451 72.2979 -67597.0072 -692.8294 0.0000 0.0000 21794.0374 -27333.6642 308.0301 -49127.7017 -27158.6022 309.1938 7.9989 17.6740 313071.9530 16.4443 15.7608 PRESSURE: 48218500 372.634 10.7045 152.802 10.7045 210.561 473.972 152.802 473.972 808.849 GPRESSURE: 48218500 405.773 -76.2221 161.945 -113.987 210.986 405.516 161.295 441.445 824.1 PRESSAVG: 48218500 85.7627 -9.47429 -18.0708 -9.47429 -38.4435 -25.5208 -18.0708 -25.5208 11.2186 GPRESSAVG: 48218500 84.1518 -7.85799 -19.9918 -10.9172 -38.5359 -23.6764 -15.6726 -26.4207 10.8912 TIMING: 48218500 CPU: 48714.1, 0.00844255/step Wall: 48714.1, 0.00844255/step, 4.17789 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48218500 1807.3231 10238.9429 6859.2036 83.6861 -67672.1793 -715.8254 0.0000 0.0000 21945.5684 -27453.2805 310.1718 -49398.8489 -27274.9582 309.2907 464.0147 480.2863 311269.0585 19.5126 18.8357 PRESSURE: 48219000 -305.975 -214.656 -378.888 -214.656 -437.725 180.252 -378.888 180.252 41.9365 GPRESSURE: 48219000 -314.818 -88.3032 -321.339 -224.919 -425.277 120.132 -350.289 -102.354 120.136 PRESSAVG: 48219000 1.79591 7.13212 -59.865 7.13212 -4.88947 13.2069 -59.865 13.2069 -6.22979 GPRESSAVG: 48219000 -0.2276 9.49584 -58.4818 7.0558 -2.29895 12.1276 -59.8175 13.6448 -7.81963 TIMING: 48219000 CPU: 48718.3, 0.00848522/step Wall: 48718.3, 0.00848522/step, 4.19783 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48219000 1859.0378 10247.5932 6935.3165 79.0345 -67619.6985 -675.7522 0.0000 0.0000 21677.6277 -27496.8411 306.3848 -49174.4688 -27322.9351 308.9493 -233.9210 -206.6530 311837.5374 -3.1078 -3.4487 LDB: ============= START OF LOAD BALANCING ============== 48721.1 LDB: ============== END OF LOAD BALANCING =============== 48721.1 LDB: =============== DONE WITH MIGRATION ================ 48721.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48721.5 LDB: Largest compute 2970 load 0.045766 is 15.2% of average load 0.300687 LDB: Average compute 0.010238 is 3.4% of average load 0.300687 LDB: TIME 48721.5 LOAD: AVG 0.300687 MAX 0.327506 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48721.5 LOAD: AVG 0.300687 MAX 0.327506 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48721.5 LOAD: AVG 0.300687 MAX 0.317136 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48721.5 LDB: =============== DONE WITH MIGRATION ================ 48721.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48219500 -198.413 -45.2197 -205.273 -45.2197 -99.201 -328.632 -205.273 -328.632 -109.497 GPRESSURE: 48219500 -134.956 88.5901 -273.074 -18.4094 -132.102 -282.562 9.52772 -163.855 -62.3328 PRESSAVG: 48219500 68.3237 -46.8461 -47.0443 -46.8461 -51.8324 58.7769 -47.0443 58.7769 -18.6444 GPRESSAVG: 48219500 67.6921 -44.8662 -47.2833 -44.4578 -51.4936 60.4684 -46.471 58.5084 -18.0619 TIMING: 48219500 CPU: 48722.5, 0.00848156/step Wall: 48722.5, 0.00848156/step, 4.19484 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48219500 1912.8304 10271.9880 6895.9105 83.3004 -67498.6099 -753.3555 0.0000 0.0000 21799.8811 -27288.0550 308.1127 -49087.9361 -27115.6119 309.1628 -135.7038 -109.7968 312356.1796 -0.7177 -0.6212 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 -742.172 -234.382 34.2147 -234.382 175.244 118.86 34.2147 118.86 10.2598 GPRESSURE: 48220000 -773.305 8.75927 121.959 74.4651 255.064 114.134 -1.65757 -35.3099 64.1596 PRESSAVG: 48220000 13.1646 -9.1604 37.1585 -9.1604 -31.7834 -10.3405 37.1585 -10.3405 -8.29005 GPRESSAVG: 48220000 15.539 -10.3213 38.6506 -9.84063 -31.0287 -14.1177 36.702 -8.11082 -8.92064 TIMING: 48220000 CPU: 48726.8, 0.00858383/step Wall: 48726.8, 0.00858383/step, 4.24423 hours remaining, 3875.628906 MB of memory 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 1841.7693 10241.9929 6858.7103 74.4254 -67625.4384 -559.9848 0.0000 0.0000 22110.6114 -27057.9139 312.5045 -49168.5254 -26887.6604 311.1710 -185.5561 -151.3606 313485.8206 -8.9696 -8.1368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48220000 PRESSURE: 48220500 -105.868 -203.178 -127.418 -203.178 403.238 -121.979 -127.418 -121.979 -145.74 GPRESSURE: 48220500 -31.7543 -195.455 -86.6814 -259.842 390.172 198.96 -49.6293 -194.403 -94.1435 PRESSAVG: 48220500 -15.1601 -4.61991 35.459 -4.61991 38.9709 -31.0691 35.459 -31.0691 29.1765 GPRESSAVG: 48220500 -15.0445 -4.96044 34.3021 -3.37585 39.0973 -31.2636 38.3656 -29.7661 29.1687 TIMING: 48220500 CPU: 48731, 0.00842766/step Wall: 48731, 0.00842766/step, 4.16584 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48220500 1853.3491 10326.5320 6902.8042 75.0131 -67740.4792 -626.1622 0.0000 0.0000 22089.4225 -27119.5204 312.2050 -49208.9429 -26940.8944 310.6501 50.5438 88.0915 312644.2931 17.6624 17.7405 LDB: ============= START OF LOAD BALANCING ============== 48734.7 LDB: ============== END OF LOAD BALANCING =============== 48734.7 LDB: =============== DONE WITH MIGRATION ================ 48734.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48735.1 LDB: Largest compute 3088 load 0.041832 is 14.0% of average load 0.299787 LDB: Average compute 0.010218 is 3.4% of average load 0.299787 LDB: TIME 48735.1 LOAD: AVG 0.299787 MAX 0.329625 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48735.1 LOAD: AVG 0.299787 MAX 0.329625 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48735.1 LOAD: AVG 0.299787 MAX 0.315531 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48735.1 LDB: =============== DONE WITH MIGRATION ================ 48735.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48221000 562.169 -540.512 -108.352 -540.512 484.449 -208.057 -108.352 -208.057 -48.1524 GPRESSURE: 48221000 474.816 -423.505 -96.8922 -178.829 533.199 -54.6583 62.8429 -401.445 1.78335 PRESSAVG: 48221000 78.1184 -55.4222 -3.75535 -55.4222 56.028 -28.6588 -3.75535 -28.6588 17.2395 GPRESSAVG: 48221000 79.162 -53.5941 -4.61036 -53.8879 55.7166 -27.0762 -3.51746 -29.3657 15.3611 TIMING: 48221000 CPU: 48735.3, 0.00849599/step Wall: 48735.3, 0.00849599/step, 4.19843 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48221000 1824.4540 10343.6108 6874.6724 83.6159 -67808.5119 -441.2956 0.0000 0.0000 21940.2671 -27183.1873 310.0969 -49123.4544 -27002.6852 311.4104 332.8219 336.5996 312073.7654 50.4620 50.0799 PRESSURE: 48221500 -471.269 -104.88 233.231 -104.88 -324.065 -110.412 233.231 -110.412 241.94 GPRESSURE: 48221500 -412.572 -27.8042 322.582 -30.7643 -188.888 -162.873 72.7441 -130.054 176.163 PRESSAVG: 48221500 4.23209 -38.605 64.9588 -38.605 -48.2994 -70.506 64.9588 -70.506 -2.72088 GPRESSAVG: 48221500 4.68045 -39.6767 62.9329 -36.855 -47.6338 -71.4482 63.0505 -69.9924 -3.61116 TIMING: 48221500 CPU: 48739.5, 0.00839703/step Wall: 48739.5, 0.00839703/step, 4.14837 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48221500 1848.6849 10264.7339 6867.9057 78.8107 -67797.2789 -548.6967 0.0000 0.0000 21782.8937 -27502.9466 307.8726 -49285.8403 -27330.4408 308.6317 -184.4650 -141.7656 312936.1528 -15.5960 -15.5215 PRESSURE: 48222000 236.099 -3.9105 23.434 -3.9105 514.372 -265.769 23.434 -265.769 -335.889 GPRESSURE: 48222000 251.041 38.2669 137.797 86.4354 459.281 -99.1522 112.883 -113.735 -282.9 PRESSAVG: 48222000 57.6235 7.14594 -16.0339 7.14594 -64.376 -35.0767 -16.0339 -35.0767 33.6176 GPRESSAVG: 48222000 58.8639 9.6865 -16.6791 5.92062 -64.7075 -32.3377 -14.6045 -35.2209 34.3526 TIMING: 48222000 CPU: 48743.7, 0.00836846/step Wall: 48743.7, 0.00836846/step, 4.13309 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48222000 1894.1391 10334.2225 6874.9553 78.5030 -67748.0785 -600.4242 0.0000 0.0000 21594.5822 -27572.1006 305.2111 -49166.6828 -27409.0986 308.9839 138.1937 142.4741 311943.0961 8.9551 9.5030 LDB: ============= START OF LOAD BALANCING ============== 48748.2 LDB: ============== END OF LOAD BALANCING =============== 48748.2 LDB: =============== DONE WITH MIGRATION ================ 48748.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48748.5 LDB: Largest compute 3192 load 0.041852 is 13.9% of average load 0.301212 LDB: Average compute 0.010233 is 3.4% of average load 0.301212 LDB: TIME 48748.5 LOAD: AVG 0.301212 MAX 0.326837 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48748.5 LOAD: AVG 0.301212 MAX 0.326837 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48748.5 LOAD: AVG 0.301212 MAX 0.317469 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48748.5 LDB: =============== DONE WITH MIGRATION ================ 48748.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48222500 259.257 -70.5591 -248.677 -70.5591 -53.4445 445.24 -248.677 445.24 -83.6718 GPRESSURE: 48222500 401.029 13.8785 -198.496 -98.291 -202.13 426.038 -291.184 427.819 -31.828 PRESSAVG: 48222500 17.603 -13.5897 -12.4278 -13.5897 -35.3022 -44.5166 -12.4278 -44.5166 7.35883 GPRESSAVG: 48222500 16.8185 -14.1757 -12.0413 -10.9637 -33.7094 -45.0718 -14.1358 -44.5416 7.68521 TIMING: 48222500 CPU: 48747.9, 0.00847577/step Wall: 48747.9, 0.00847577/step, 4.18491 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48222500 1884.2498 10339.1771 6845.8240 88.5088 -67782.0996 -608.3680 0.0000 0.0000 21917.9313 -27314.7766 309.7812 -49232.7079 -27139.9486 309.2951 40.7135 55.6903 311968.8696 -3.4468 -3.0686 PRESSURE: 48223000 -33.7667 -187.2 -116.552 -187.2 283.642 234.641 -116.552 234.641 -103.384 GPRESSURE: 48223000 -22.9209 -193.814 64.2087 -231.653 321.688 277.395 -57.2167 160.601 -103.852 PRESSAVG: 48223000 39.4647 2.38376 1.7767 2.38376 -49.059 -43.7298 1.7767 -43.7298 19.919 GPRESSAVG: 48223000 40.814 0.522411 3.55409 0.898173 -48.7333 -44.1455 1.70533 -42.2385 20.0607 TIMING: 48223000 CPU: 48752.1, 0.00840023/step Wall: 48752.1, 0.00840023/step, 4.14645 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48223000 1864.8846 10460.2579 6870.6721 86.4612 -67696.3991 -605.4851 0.0000 0.0000 21939.3219 -27080.2865 310.0835 -49019.6085 -26906.4012 310.1092 48.8303 64.9717 311414.7787 3.4416 4.0471 PRESSURE: 48223500 -341.305 189.619 48.0949 189.619 475.901 -115.382 48.0949 -115.382 -401.295 GPRESSURE: 48223500 -207.527 12.0663 -68.7258 70.4545 206.244 -116.454 139.042 85.2577 -243.624 PRESSAVG: 48223500 45.6126 38.5992 -29.0844 38.5992 -12.9294 20.3576 -29.0844 20.3576 13.272 GPRESSAVG: 48223500 44.2511 37.5952 -29.0689 37.1884 -14.7215 19.8623 -30.9897 19.8097 14.9286 TIMING: 48223500 CPU: 48756.3, 0.00841176/step Wall: 48756.3, 0.00841176/step, 4.15097 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48223500 1817.0960 10346.4151 6902.2391 79.1924 -67778.1663 -657.8352 0.0000 0.0000 22053.5259 -27237.5330 311.6977 -49291.0589 -27058.4432 311.4592 -88.9000 -81.6356 310030.2883 15.3184 14.8194 LDB: ============= START OF LOAD BALANCING ============== 48761.7 LDB: ============== END OF LOAD BALANCING =============== 48761.7 LDB: =============== DONE WITH MIGRATION ================ 48761.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48762 LDB: Largest compute 1260 load 0.041868 is 14.0% of average load 0.300068 LDB: Average compute 0.010235 is 3.4% of average load 0.300068 LDB: TIME 48762 LOAD: AVG 0.300068 MAX 0.323867 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48762 LOAD: AVG 0.300068 MAX 0.323867 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48762 LOAD: AVG 0.300068 MAX 0.315806 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48762 LDB: =============== DONE WITH MIGRATION ================ 48762 Info: useSync: 1 useProxySync: 0 PRESSURE: 48224000 269.357 481.335 -156.008 481.335 -241.014 -79.7083 -156.008 -79.7083 318.519 GPRESSURE: 48224000 220.32 303.019 -64.5614 441.672 -188.612 -67.9563 -138.663 -18.6491 338.282 PRESSAVG: 48224000 25.5989 -34.3391 -18.5272 -34.3391 -3.55002 -88.4883 -18.5272 -88.4883 19.9862 GPRESSAVG: 48224000 26.7712 -34.4297 -16.8234 -37.3242 -2.98685 -89.3632 -19.0948 -85.8694 20.7476 TIMING: 48224000 CPU: 48760.6, 0.0084768/step Wall: 48760.6, 0.0084768/step, 4.18189 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48224000 1829.7987 10322.7277 6850.2841 86.1265 -67778.7388 -627.0258 0.0000 0.0000 22051.4077 -27265.4200 311.6677 -49316.8277 -27088.8234 311.1993 115.6207 123.3302 310844.6740 14.0117 14.8440 PRESSURE: 48224500 1.99891 -233.301 -286.553 -233.301 113.567 293.981 -286.553 293.981 359.063 GPRESSURE: 48224500 59.2057 -210.114 -124.338 -251.315 204.057 239.581 14.4166 196.118 273.002 PRESSAVG: 48224500 13.3253 39.6652 -2.34684 39.6652 -31.6733 -45.5925 -2.34684 -45.5925 -53.2507 GPRESSAVG: 48224500 14.1291 38.3443 -1.59285 40.822 -30.1561 -45.1898 -2.5709 -46.3766 -52.235 TIMING: 48224500 CPU: 48764.8, 0.00846687/step Wall: 48764.8, 0.00846687/step, 4.17581 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48224500 1843.5484 10350.4471 6877.6553 77.2282 -67574.3360 -600.9498 0.0000 0.0000 21856.9988 -27169.4080 308.9200 -49026.4069 -26999.6103 310.8266 158.2097 178.7549 311018.6143 -23.8663 -22.7540 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 169.911 563.919 184.015 563.919 88.5929 93.4138 184.015 93.4138 -821.674 GPRESSURE: 48225000 155.545 570.885 11.5028 559.047 246.607 195.068 256.752 253.849 -886.307 PRESSAVG: 48225000 19.3204 52.5385 -21.5795 52.5385 -30.3342 40.9178 -21.5795 40.9178 -2.46797 GPRESSAVG: 48225000 19.4102 52.7844 -22.4687 51.7281 -29.9409 42.1114 -19.3304 40.3093 -2.56759 TIMING: 48225000 CPU: 48769, 0.00839344/step Wall: 48769, 0.00839344/step, 4.13843 hours remaining, 3875.628906 MB of memory 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 1906.1047 10426.1687 6878.8173 82.7189 -67692.0512 -588.3870 0.0000 0.0000 22052.0153 -26934.6132 311.6763 -48986.6286 -26764.1385 311.0055 -187.7235 -161.3849 312482.1761 -4.4939 -4.3661 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48225000 PRESSURE: 48225500 780.653 -48.2866 -53.6757 -48.2866 458.584 -295.206 -53.6757 -295.206 702.154 GPRESSURE: 48225500 794.051 -127.121 -121.132 122.325 465.945 -200.492 -63.2222 -283.092 713.24 PRESSAVG: 48225500 -16.7155 23.8284 2.12045 23.8284 0.897399 -19.8782 2.12045 -19.8782 -14.3639 GPRESSAVG: 48225500 -16.8428 24.213 3.01182 23.2744 0.957023 -18.7189 3.08909 -19.1328 -13.3208 TIMING: 48225500 CPU: 48773.2, 0.00843259/step Wall: 48773.2, 0.00843259/step, 4.15657 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48225500 1872.6100 10389.4402 6820.2701 99.1919 -67604.5863 -695.2169 0.0000 0.0000 22020.2935 -27097.9974 311.2280 -49118.2910 -26930.2774 312.4777 647.1302 657.7454 311318.8663 -10.0607 -9.7355 LDB: ============= START OF LOAD BALANCING ============== 48775.2 LDB: ============== END OF LOAD BALANCING =============== 48775.2 LDB: =============== DONE WITH MIGRATION ================ 48775.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48775.5 LDB: Largest compute 87 load 0.043613 is 14.5% of average load 0.299785 LDB: Average compute 0.010221 is 3.4% of average load 0.299785 LDB: TIME 48775.5 LOAD: AVG 0.299785 MAX 0.336135 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48775.5 LOAD: AVG 0.299785 MAX 0.336135 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48775.5 LOAD: AVG 0.299785 MAX 0.315865 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48775.5 LDB: =============== DONE WITH MIGRATION ================ 48775.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48226000 242.426 -144.052 30.7981 -144.052 167.986 -81.2153 30.7981 -81.2153 -413.606 GPRESSURE: 48226000 218.148 -15.2201 167.4 18.056 190.307 -15.1078 -27.9627 100.7 -282.295 PRESSAVG: 48226000 -55.9093 6.69342 -4.38134 6.69342 33.677 -7.17339 -4.38134 -7.17339 24.6434 GPRESSAVG: 48226000 -56.5287 6.99273 -4.1917 5.60941 34.1932 -7.84482 -5.45545 -7.69739 24.7507 TIMING: 48226000 CPU: 48777.4, 0.00848114/step Wall: 48777.4, 0.00848114/step, 4.17932 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48226000 1831.7622 10327.2120 6860.1079 79.2060 -67737.7262 -549.7988 0.0000 0.0000 21981.0963 -27208.1406 310.6740 -49189.2369 -27029.7733 309.9679 -1.0648 42.0533 311669.4479 0.8037 0.8051 PRESSURE: 48226500 33.3813 156.859 415.842 156.859 -130.661 30.59 415.842 30.59 295.674 GPRESSURE: 48226500 -93.9086 124.601 457.58 228.245 -10.1306 -129.63 190.237 80.2458 364.052 PRESSAVG: 48226500 -2.65208 -28.2729 25.7641 -28.2729 -46.7874 -37.8577 25.7641 -37.8577 -20.7729 GPRESSAVG: 48226500 -2.97904 -24.5221 23.855 -26.8985 -46.8106 -39.9736 25.6582 -38.272 -18.8791 TIMING: 48226500 CPU: 48781.7, 0.00844093/step Wall: 48781.7, 0.00844093/step, 4.15833 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48226500 1873.5332 10359.7487 6874.8155 82.5758 -67775.2584 -685.3850 0.0000 0.0000 21990.2943 -27279.6758 310.8040 -49269.9701 -27107.7234 309.6254 66.1316 86.6711 310409.7598 -23.4042 -22.8896 PRESSURE: 48227000 -723.573 225.852 -338.666 225.852 147.851 139.979 -338.666 139.979 -63.0065 GPRESSURE: 48227000 -339.426 259.032 -290.613 287.628 53.2823 385.663 -524.867 175.25 -262.552 PRESSAVG: 48227000 67.1417 54.773 13.1653 54.773 -70.1374 18.958 13.1653 18.958 0.62912 GPRESSAVG: 48227000 69.0953 51.9911 13.5495 53.0659 -70.6842 20.503 13.272 21.0365 -0.773995 TIMING: 48227000 CPU: 48785.9, 0.00842822/step Wall: 48785.9, 0.00842822/step, 4.1509 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48227000 1869.5776 10386.3309 6797.4985 88.0583 -67830.8788 -562.5749 0.0000 0.0000 22123.9084 -27128.0800 312.6924 -49251.9884 -26945.9191 310.1468 -212.9094 -182.8986 311463.2231 -0.7889 -0.7876 LDB: ============= START OF LOAD BALANCING ============== 48788.7 LDB: ============== END OF LOAD BALANCING =============== 48788.7 LDB: =============== DONE WITH MIGRATION ================ 48788.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48789 LDB: Largest compute 2942 load 0.041774 is 14.0% of average load 0.299410 LDB: Average compute 0.010210 is 3.4% of average load 0.299410 LDB: TIME 48789 LOAD: AVG 0.29941 MAX 0.326495 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48789 LOAD: AVG 0.29941 MAX 0.326495 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48789 LOAD: AVG 0.29941 MAX 0.315602 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48789 LDB: =============== DONE WITH MIGRATION ================ 48789 Info: useSync: 1 useProxySync: 0 PRESSURE: 48227500 -137.202 475.262 -127.841 475.262 13.81 -270.213 -127.841 -270.213 264.84 GPRESSURE: 48227500 -167.001 340.258 -152.68 576.776 16.6886 -213.244 -246.587 -306.579 332.694 PRESSAVG: 48227500 -84.6922 34.6615 2.20655 34.6615 68.2958 -55.3316 2.20655 -55.3316 18.5305 GPRESSAVG: 48227500 -85.2925 35.5545 3.14148 35.8505 69.4489 -54.6843 0.979519 -56.4625 19.4504 TIMING: 48227500 CPU: 48790.1, 0.00844643/step Wall: 48790.1, 0.00844643/step, 4.15869 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48227500 1857.8614 10339.1049 6834.9387 83.1793 -67484.4349 -717.7361 0.0000 0.0000 21887.3507 -27199.7361 309.3490 -49087.0867 -27026.3493 309.7945 47.1491 60.7939 311984.3328 0.7114 1.2023 PRESSURE: 48228000 -348 -457.668 115.69 -457.668 297.673 -147.753 115.69 -147.753 -618.215 GPRESSURE: 48228000 -503.351 -198.235 151.894 -468.893 292.768 -113.568 111.972 38.4466 -366.571 PRESSAVG: 48228000 -7.41581 2.82897 -32.0267 2.82897 17.1189 -16.505 -32.0267 -16.505 8.61649 GPRESSAVG: 48228000 -4.67725 2.78858 -34.0337 2.57504 15.3769 -16.572 -30.4419 -17.0823 9.44018 TIMING: 48228000 CPU: 48794.3, 0.00842516/step Wall: 48794.3, 0.00842516/step, 4.14705 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48228000 1846.3692 10284.2374 6885.6195 82.8724 -67862.7828 -681.0554 0.0000 0.0000 21884.5272 -27560.2125 309.3091 -49444.7397 -27392.6684 309.5081 -222.8473 -192.3847 310716.9349 6.1065 6.7133 PRESSURE: 48228500 88.9757 210.547 -131.809 210.547 57.0666 -26.8064 -131.809 -26.8064 343.141 GPRESSURE: 48228500 59.4126 251.569 -175.857 213.8 172.317 -78.2031 -75.5571 132.706 258.905 PRESSAVG: 48228500 -22.2572 27.4043 -30.5005 27.4043 69.2315 5.00866 -30.5005 5.00866 -12.2135 GPRESSAVG: 48228500 -21.8867 24.5255 -30.3174 27.0313 69.4518 6.25977 -32.5016 5.88847 -11.3569 TIMING: 48228500 CPU: 48798.5, 0.00841483/step Wall: 48798.5, 0.00841483/step, 4.1408 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48228500 1818.1958 10260.8730 6864.8543 99.8198 -67791.0971 -624.2084 0.0000 0.0000 21873.9073 -27497.6553 309.1590 -49371.5627 -27326.5003 309.2172 163.0610 163.5447 309745.8513 11.5869 12.0694 LDB: ============= START OF LOAD BALANCING ============== 48802.2 LDB: ============== END OF LOAD BALANCING =============== 48802.2 LDB: =============== DONE WITH MIGRATION ================ 48802.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48802.5 LDB: Largest compute 140 load 0.042253 is 14.1% of average load 0.299841 LDB: Average compute 0.010234 is 3.4% of average load 0.299841 LDB: TIME 48802.5 LOAD: AVG 0.299841 MAX 0.325324 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48802.5 LOAD: AVG 0.299841 MAX 0.325324 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48802.5 LOAD: AVG 0.299841 MAX 0.315839 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48802.5 LDB: =============== DONE WITH MIGRATION ================ 48802.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48229000 -8.76673 -126.477 -158.431 -126.477 -263.805 -42.1515 -158.431 -42.1515 121.579 GPRESSURE: 48229000 -134.315 -161.746 -215.912 -81.4922 -170.246 -76.3908 142.002 26.3543 192.276 PRESSAVG: 48229000 -72.0615 58.2251 -16.8524 58.2251 68.8263 2.04117 -16.8524 2.04117 1.43499 GPRESSAVG: 48229000 -70.7522 56.0973 -17.9762 58.0419 68.6459 4.03963 -16.6457 0.292286 1.00255 TIMING: 48229000 CPU: 48802.8, 0.00846703/step Wall: 48802.8, 0.00846703/step, 4.16531 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48229000 1829.1453 10474.8548 6867.9027 82.8152 -67641.3130 -807.3629 0.0000 0.0000 22128.2740 -27065.6838 312.7541 -49193.9578 -26897.6019 310.3543 -50.3309 -37.4284 310951.6375 -0.6001 -0.3679 PRESSURE: 48229500 -215.886 186.538 1.89038 186.538 -666.853 188.977 1.89038 188.977 190.989 GPRESSURE: 48229500 -123.022 256.165 110.73 81.3664 -647.7 185.96 -184.578 210.622 158.908 PRESSAVG: 48229500 12.9338 39.1911 14.1885 39.1911 -62.0793 5.07913 14.1885 5.07913 -13.3812 GPRESSAVG: 48229500 14.0087 39.4996 14.7563 39.9871 -62.0298 7.25371 14.5902 4.98048 -13.7263 TIMING: 48229500 CPU: 48806.9, 0.0083731/step Wall: 48806.9, 0.0083731/step, 4.11794 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48229500 1824.5650 10441.6857 6812.7142 86.5806 -67490.3486 -659.8817 0.0000 0.0000 22009.8653 -26974.8194 311.0806 -48984.6847 -26806.7535 310.9691 -230.5837 -203.9382 312215.4448 -20.8422 -20.5825 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 -340.14 -174.271 -172.087 -174.271 583.898 176.869 -172.087 176.869 -155.306 GPRESSURE: 48230000 -293.489 -206.099 -326.295 -173.742 468.191 69.9539 -34.9471 114.871 -102.492 PRESSAVG: 48230000 51.1841 -16.2276 -31.0441 -16.2276 -6.69783 29.9499 -31.0441 29.9499 36.4866 GPRESSAVG: 48230000 53.2199 -15.4685 -32.217 -16.9673 -8.32599 29.9508 -30.9875 30.2961 37.6781 TIMING: 48230000 CPU: 48811.2, 0.00856725/step Wall: 48811.2, 0.00856725/step, 4.21223 hours remaining, 3875.628906 MB of memory 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 1930.4416 10407.4853 6824.1228 84.2066 -67827.2552 -527.2549 0.0000 0.0000 21964.2129 -27144.0411 310.4353 -49108.2540 -26983.2324 311.1185 29.4836 24.0700 311886.6688 26.9909 27.5240 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48230000 LDB: ============= START OF LOAD BALANCING ============== 48815.7 LDB: ============== END OF LOAD BALANCING =============== 48815.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 48815.7 LDB: ============= START OF LOAD BALANCING ============== 48816.1 LDB: Largest compute 140 load 0.043178 is 14.4% of average load 0.299559 LDB: Average compute 0.010229 is 3.4% of average load 0.299559 LDB: TIME 48816.1 LOAD: AVG 0.299559 MAX 0.322867 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48816.1 LOAD: AVG 0.299559 MAX 0.322867 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48816.1 LOAD: AVG 0.299559 MAX 0.315941 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48816.1 LDB: =============== DONE WITH MIGRATION ================ 48816.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48230500 -199.68 128.593 -20.0594 128.593 -252.788 -59.5019 -20.0594 -59.5019 382.313 GPRESSURE: 48230500 -89.4792 214.196 -15.5703 136.181 -278.962 -90.5572 -80.8224 64.5018 266.501 PRESSAVG: 48230500 103.407 14.1632 27.1156 14.1632 -64.7546 19.2718 27.1156 19.2718 -18.1123 GPRESSAVG: 48230500 100.961 14.9429 25.7006 18.8821 -62.9024 18.9786 24.9789 18.9272 -17.4174 TIMING: 48230500 CPU: 48815.4, 0.00843572/step Wall: 48815.4, 0.00843572/step, 4.14639 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48230500 1886.2680 10328.1528 6908.7989 83.1596 -67644.2908 -636.6618 0.0000 0.0000 22027.6688 -27046.9044 311.3322 -49074.5732 -26877.8082 311.3517 -23.3850 -33.9802 311299.9856 6.8467 6.8803 PRESSURE: 48231000 38.2649 348.396 241.731 348.396 116.967 235.477 241.731 235.477 367.883 GPRESSURE: 48231000 -77.3198 447.212 102.239 485.224 257.568 278.182 78.9639 68.873 390.737 PRESSAVG: 48231000 24.0979 89.3086 6.26191 89.3086 -43.0005 -6.28239 6.26191 -6.28239 4.11656 GPRESSAVG: 48231000 25.3384 88.259 6.49068 86.2058 -42.2267 -6.70249 6.29592 -8.25622 3.18411 TIMING: 48231000 CPU: 48819.6, 0.00837318/step Wall: 48819.6, 0.00837318/step, 4.11449 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48231000 1897.8810 10267.6982 6854.0251 79.6971 -67904.9082 -590.3936 0.0000 0.0000 21897.6662 -27498.3342 309.4948 -49396.0004 -27318.9602 310.2676 174.3714 190.3286 311131.4007 -4.9287 -4.5681 PRESSURE: 48231500 -289.311 173.662 -89.8812 173.662 -267.274 315.263 -89.8812 315.263 -392.931 GPRESSURE: 48231500 -310.223 196.359 -144.214 305.508 -237.845 162.501 43.8214 193.738 -435.347 PRESSAVG: 48231500 81.3084 23.2888 21.4024 23.2888 -112.405 -4.87424 21.4024 -4.87424 5.56137 GPRESSAVG: 48231500 81.5766 21.408 20.3774 25.1378 -112.513 -3.96239 21.3993 -3.87385 4.35493 TIMING: 48231500 CPU: 48823.8, 0.00843338/step Wall: 48823.8, 0.00843338/step, 4.1429 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48231500 1934.4491 10290.8599 6889.4362 74.5647 -67506.1309 -614.6377 0.0000 0.0000 21810.2943 -27121.1645 308.2599 -48931.4588 -26950.2877 309.7879 -316.5051 -327.8046 311801.1379 -8.5117 -8.8604 LDB: ============= START OF LOAD BALANCING ============== 48829.2 LDB: ============== END OF LOAD BALANCING =============== 48829.2 LDB: =============== DONE WITH MIGRATION ================ 48829.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48829.5 LDB: Largest compute 3258 load 0.041297 is 13.8% of average load 0.300027 LDB: Average compute 0.010203 is 3.4% of average load 0.300027 LDB: TIME 48829.5 LOAD: AVG 0.300027 MAX 0.321481 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48829.5 LOAD: AVG 0.300027 MAX 0.321481 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48829.5 LOAD: AVG 0.300027 MAX 0.316494 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48829.5 LDB: =============== DONE WITH MIGRATION ================ 48829.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48232000 171.782 -48.3834 101.175 -48.3834 -699.105 -258.922 101.175 -258.922 154.535 GPRESSURE: 48232000 267.111 73.7986 42.5153 -56.8834 -580.735 -310.672 10.8076 -182.954 52.1133 PRESSAVG: 48232000 55.868 53.1788 6.92109 53.1788 -81.3623 -6.89188 6.92109 -6.89188 9.58926 GPRESSAVG: 48232000 55.6647 53.2621 5.8865 54.164 -80.5999 -6.51355 8.20177 -7.11847 11.2033 TIMING: 48232000 CPU: 48828.1, 0.00844864/step Wall: 48828.1, 0.00844864/step, 4.14922 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48232000 1841.2244 10413.4934 6872.6557 81.1345 -67385.5703 -853.3983 0.0000 0.0000 21866.3179 -27164.1427 309.0517 -49030.4606 -26991.5504 311.3857 -124.2628 -87.1702 313108.2845 -5.3017 -4.5773 PRESSURE: 48232500 -37.2762 -57.5068 -192.539 -57.5068 34.383 -226.289 -192.539 -226.289 3.24145 GPRESSURE: 48232500 59.7488 -154.715 -404.662 -52.1679 -65.9847 -196.748 -55.6833 -190.78 28.5935 PRESSAVG: 48232500 64.6055 5.30784 -8.78357 5.30784 -60.5728 -20.0339 -8.78357 -20.0339 6.87659 GPRESSAVG: 48232500 66.2975 6.59249 -8.7217 7.85834 -61.4992 -19.6407 -11.0724 -18.6404 7.55737 TIMING: 48232500 CPU: 48832.3, 0.00845029/step Wall: 48832.3, 0.00845029/step, 4.14886 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48232500 1866.8519 10326.8369 6850.1703 93.2112 -67768.8163 -645.9250 0.0000 0.0000 21862.4609 -27415.2101 308.9972 -49277.6710 -27240.8318 310.6592 0.1161 7.4525 309463.2914 3.6364 4.1186 PRESSURE: 48233000 -792.218 153.642 57.0175 153.642 75.3724 -58.9398 57.0175 -58.9398 -489.791 GPRESSURE: 48233000 -681.742 210.18 -7.0973 202.817 11.5396 -120.103 -194.619 -52.7297 -474.03 PRESSAVG: 48233000 9.56607 11.617 7.99771 11.617 8.44753 -23.3956 7.99771 -23.3956 2.18696 GPRESSAVG: 48233000 10.7646 12.8501 7.73868 7.94278 9.26286 -22.6524 6.28002 -21.5263 2.69538 TIMING: 48233000 CPU: 48836.5, 0.00842783/step Wall: 48836.5, 0.00842783/step, 4.13666 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48233000 1843.6674 10344.9965 6853.7260 90.4479 -67607.8677 -717.2643 0.0000 0.0000 22128.9924 -27063.3019 312.7643 -49192.2943 -26881.7370 310.1931 -402.2120 -381.4108 311184.6990 6.7335 7.5743 PRESSURE: 48233500 144.59 -233.45 548.444 -233.45 -209.056 -404.679 548.444 -404.679 -707.931 GPRESSURE: 48233500 106.381 -199.338 509.637 -67.651 -240.767 -446.155 385.313 -392.772 -608.357 PRESSAVG: 48233500 4.73952 28.994 70.7676 28.994 42.5485 -39.0675 70.7676 -39.0675 0.940203 GPRESSAVG: 48233500 6.16614 27.7991 70.9297 29.7125 41.0929 -39.9433 71.2474 -37.5516 2.48601 TIMING: 48233500 CPU: 48840.7, 0.0084586/step Wall: 48840.7, 0.0084586/step, 4.15059 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48233500 1873.7087 10370.4523 6895.7545 82.9780 -67602.9707 -672.6879 0.0000 0.0000 21919.6757 -27133.0894 309.8059 -49052.7651 -26954.8011 310.7620 -257.4658 -247.5812 311534.9483 16.0761 16.5817 LDB: ============= START OF LOAD BALANCING ============== 48842.7 LDB: ============== END OF LOAD BALANCING =============== 48842.7 LDB: =============== DONE WITH MIGRATION ================ 48842.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48843 LDB: Largest compute 145 load 0.043679 is 14.6% of average load 0.299297 LDB: Average compute 0.010240 is 3.4% of average load 0.299297 LDB: TIME 48843.1 LOAD: AVG 0.299297 MAX 0.320148 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48843.1 LOAD: AVG 0.299297 MAX 0.320148 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48843.1 LOAD: AVG 0.299297 MAX 0.315479 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48843.1 LDB: =============== DONE WITH MIGRATION ================ 48843.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48234000 -27.5205 311.409 153.64 311.409 19.3692 -541.968 153.64 -541.968 -181.24 GPRESSURE: 48234000 -75.1441 433.804 261.91 187.039 -96.038 -442.776 63.6832 -569.624 5.90974 PRESSAVG: 48234000 -1.67758 25.6272 46.0546 25.6272 -33.7016 -20.3985 46.0546 -20.3985 -10.0215 GPRESSAVG: 48234000 -1.54465 26.8711 47.1759 25.0049 -34.2097 -21.3095 48.1488 -22.513 -8.94027 TIMING: 48234000 CPU: 48845, 0.00843895/step Wall: 48845, 0.00843895/step, 4.13977 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48234000 1878.9810 10257.5012 6864.9456 83.0231 -67902.2695 -524.0882 0.0000 0.0000 22067.6156 -27274.2912 311.8968 -49341.9068 -27105.7443 311.1714 -63.1306 -55.0908 310161.1746 -15.1336 -14.8982 PRESSURE: 48234500 -237.838 71.8832 -166.678 71.8832 200.35 -97.518 -166.678 -97.518 241.161 GPRESSURE: 48234500 86.496 -60.9163 -290.053 -46.8699 77.9167 -247.646 -140.048 -265.77 122.002 PRESSAVG: 48234500 44.6476 4.72324 74.2247 4.72324 10.923 -68.6916 74.2247 -68.6916 28.4665 GPRESSAVG: 48234500 43.8955 5.57274 73.9578 1.82838 11.9503 -67.506 72.6061 -68.9382 27.5207 TIMING: 48234500 CPU: 48849.2, 0.00841164/step Wall: 48849.2, 0.00841164/step, 4.12521 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48234500 1791.0607 10425.0682 6851.0665 82.8644 -67521.3980 -821.8361 0.0000 0.0000 22037.3513 -27155.8230 311.4690 -49193.1743 -26975.0732 309.6884 67.8907 95.4715 310027.4410 28.0124 27.7889 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 133.26 -237.204 110.867 -237.204 362.954 103.54 110.867 103.54 461.736 GPRESSURE: 48235000 145.146 -380.791 247.363 -282.62 360.757 77.875 296.341 187.108 508.68 PRESSAVG: 48235000 57.7036 18.6167 12.7461 18.6167 -17.5386 -12.3774 12.7461 -12.3774 -0.941175 GPRESSAVG: 48235000 54.9559 18.1782 13.3776 19.0482 -16.3749 -13.2034 11.5949 -11.8246 0.479879 TIMING: 48235000 CPU: 48853.4, 0.00848749/step Wall: 48853.4, 0.00848749/step, 4.16123 hours remaining, 3875.628906 MB of memory 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 1858.8221 10398.2409 6846.2457 81.9376 -67902.5018 -493.5715 0.0000 0.0000 21901.1359 -27309.6911 309.5438 -49210.8270 -27138.3029 310.4312 319.3169 338.1941 310018.3257 13.0746 13.0203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48235000 LDB: ============= START OF LOAD BALANCING ============== 48856.2 LDB: ============== END OF LOAD BALANCING =============== 48856.2 LDB: =============== DONE WITH MIGRATION ================ 48856.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48856.6 LDB: Largest compute 2942 load 0.044807 is 14.9% of average load 0.300542 LDB: Average compute 0.010247 is 3.4% of average load 0.300542 LDB: TIME 48856.6 LOAD: AVG 0.300542 MAX 0.327394 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48856.6 LOAD: AVG 0.300542 MAX 0.327394 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48856.6 LOAD: AVG 0.300542 MAX 0.316503 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48856.6 LDB: =============== DONE WITH MIGRATION ================ 48856.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48235500 370.304 187.741 -165.14 187.741 348.199 121.456 -165.14 121.456 -42.0882 GPRESSURE: 48235500 282.592 317.833 -156.269 -70.8365 446.479 67.238 -6.64734 -12.7948 -49.7895 PRESSAVG: 48235500 -20.8504 75.2393 14.6488 75.2393 16.3144 -1.36178 14.6488 -1.36178 -19.6346 GPRESSAVG: 48235500 -20.4029 76.5485 15.4877 76.5703 15.7846 0.167158 14.7701 -1.22495 -19.3038 TIMING: 48235500 CPU: 48857.6, 0.0084651/step Wall: 48857.6, 0.0084651/step, 4.14908 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48235500 1858.6735 10511.7423 6837.4810 74.5701 -67836.3322 -591.0709 0.0000 0.0000 21947.3069 -27197.6294 310.1964 -49144.9363 -27041.3514 309.6865 225.4716 226.4272 309874.7473 -8.0569 -7.9740 PRESSURE: 48236000 -100.873 72.6271 -498.465 72.6271 -12.9821 -34.1719 -498.465 -34.1719 161.238 GPRESSURE: 48236000 -114.826 144.918 -508.229 34.0595 71.6301 -143.317 -358.769 -54.8589 239.587 PRESSAVG: 48236000 14.7659 -49.861 -27.51 -49.861 -7.82055 57.3384 -27.51 57.3384 -4.45661 GPRESSAVG: 48236000 14.5825 -50.1162 -27.8806 -50.166 -6.1497 57.5465 -26.5655 56.3908 -4.97513 TIMING: 48236000 CPU: 48861.8, 0.00841062/step Wall: 48861.8, 0.00841062/step, 4.1212 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48236000 1930.6688 10335.7059 6869.1472 80.5327 -67854.9132 -461.3940 0.0000 0.0000 21877.1759 -27223.0767 309.2052 -49100.2527 -27056.5360 310.6208 15.7943 65.4636 311049.9266 0.8296 1.1525 PRESSURE: 48236500 -16.3759 337.002 -25.1842 337.002 -85.9411 -124.583 -25.1842 -124.583 -805.701 GPRESSURE: 48236500 -53.1836 368.804 4.83779 389.66 -169.779 -256.715 -37.7269 88.2789 -624.695 PRESSAVG: 48236500 -41.452 65.1827 -9.00736 65.1827 45.56 41.7046 -9.00736 41.7046 -11.1948 GPRESSAVG: 48236500 -39.3885 65.5672 -10.8343 63.8067 45.9479 40.3009 -9.9614 40.7133 -12.7309 TIMING: 48236500 CPU: 48866, 0.00839332/step Wall: 48866, 0.00839332/step, 4.11156 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48236500 1846.7619 10391.2739 6893.8650 77.2194 -67659.4914 -703.3276 0.0000 0.0000 21718.7957 -27434.9031 306.9667 -49153.6988 -27258.6762 309.3913 -302.6728 -282.5525 310747.9899 -2.3623 -2.0572 LDB: ============= START OF LOAD BALANCING ============== 48869.7 LDB: ============== END OF LOAD BALANCING =============== 48869.7 LDB: =============== DONE WITH MIGRATION ================ 48869.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48870 LDB: Largest compute 130 load 0.043449 is 14.5% of average load 0.299929 LDB: Average compute 0.010260 is 3.4% of average load 0.299929 LDB: TIME 48870 LOAD: AVG 0.299929 MAX 0.324222 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48870 LOAD: AVG 0.299929 MAX 0.324222 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48870 LOAD: AVG 0.299929 MAX 0.316281 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48870 LDB: =============== DONE WITH MIGRATION ================ 48870 Info: useSync: 1 useProxySync: 0 PRESSURE: 48237000 10.7171 120.622 -109.331 120.622 -265.806 56.502 -109.331 56.502 -58.9647 GPRESSURE: 48237000 -34.9971 257.018 -48.6631 380.327 -295.015 107.176 42.9316 22.9275 11.5199 PRESSAVG: 48237000 -34.0318 38.0987 4.3166 38.0987 18.267 19.1627 4.3166 19.1627 25.9806 GPRESSAVG: 48237000 -34.7009 39.4806 2.96014 37.1736 18.1124 19.837 4.08576 17.3964 25.7412 TIMING: 48237000 CPU: 48870.3, 0.00842924/step Wall: 48870.3, 0.00842924/step, 4.12799 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48237000 1846.5926 10376.6624 6890.5798 79.3155 -67868.4776 -621.6817 0.0000 0.0000 21662.9231 -27634.0858 306.1770 -49297.0089 -27468.4144 308.1837 -104.6844 -106.1642 310658.6324 3.4053 3.0509 PRESSURE: 48237500 114.284 -209.744 228.701 -209.744 70.1265 4.12222 228.701 4.12222 -24.8813 GPRESSURE: 48237500 121.618 -117.128 254.933 -106.234 -59.6133 179.545 151.38 -137.729 136.38 PRESSAVG: 48237500 28.2837 11.6542 -7.27616 11.6542 -36.487 -22.8633 -7.27616 -22.8633 10.5551 GPRESSAVG: 48237500 28.4886 10.0911 -7.20178 11.2304 -36.285 -23.393 -7.2465 -21.9899 9.50777 TIMING: 48237500 CPU: 48874.4, 0.00836976/step Wall: 48874.4, 0.00836976/step, 4.09769 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48237500 1758.8970 10256.3591 6856.4234 91.2379 -67810.6717 -616.9841 0.0000 0.0000 22013.1076 -27451.6308 311.1264 -49464.7384 -27273.3789 308.6285 53.1763 66.1281 309996.3512 0.7839 0.5705 PRESSURE: 48238000 266.977 -104.828 493.798 -104.828 498.316 155.349 493.798 155.349 666.474 GPRESSURE: 48238000 121.514 71.5035 415.677 -26.7282 574.048 254.062 170.158 465.972 795.972 PRESSAVG: 48238000 -20.5888 21.1232 6.30755 21.1232 50.983 -62.9603 6.30755 -62.9603 9.14446 GPRESSAVG: 48238000 -20.4827 19.0516 6.26301 19.4943 50.4521 -62.3765 6.15643 -62.7407 8.83711 TIMING: 48238000 CPU: 48878.6, 0.00839766/step Wall: 48878.6, 0.00839766/step, 4.11019 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48238000 1871.8926 10308.5245 6909.7285 74.8001 -67721.8454 -507.5965 0.0000 0.0000 22032.9728 -27031.5234 311.4072 -49064.4962 -26865.8889 310.0575 477.2557 497.1777 310722.8803 13.1795 12.9355 LDB: ============= START OF LOAD BALANCING ============== 48883.1 LDB: ============== END OF LOAD BALANCING =============== 48883.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 48883.1 LDB: ============= START OF LOAD BALANCING ============== 48883.5 LDB: Largest compute 2942 load 0.043694 is 14.6% of average load 0.299751 LDB: Average compute 0.010228 is 3.4% of average load 0.299751 LDB: TIME 48883.5 LOAD: AVG 0.299751 MAX 0.323902 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48883.5 LOAD: AVG 0.299751 MAX 0.323902 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48883.5 LOAD: AVG 0.299751 MAX 0.316168 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48883.5 LDB: =============== DONE WITH MIGRATION ================ 48883.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48238500 -139.814 158.175 64.2673 158.175 -107.152 418.229 64.2673 418.229 -59.9236 GPRESSURE: 48238500 -118.782 215.632 83.851 -93.9953 -69.9829 503.351 64.3982 183.152 -22.8288 PRESSAVG: 48238500 -19.6539 -8.84309 65.6807 -8.84309 62.3013 -65.453 65.6807 -65.453 -30.5719 GPRESSAVG: 48238500 -18.3537 -8.63528 64.8224 -8.21166 60.6701 -65.0402 66.7145 -65.5954 -30.231 TIMING: 48238500 CPU: 48882.8, 0.00842025/step Wall: 48882.8, 0.00842025/step, 4.12008 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48238500 1847.5206 10504.6523 6882.2876 92.0605 -67539.3066 -668.3423 0.0000 0.0000 21885.8975 -26995.2304 309.3284 -48881.1280 -26826.1721 311.6737 -102.2964 -70.5313 311500.5772 4.0252 4.0285 PRESSURE: 48239000 700.218 -96.9122 -142.709 -96.9122 410.938 60.3268 -142.709 60.3268 -12.2748 GPRESSURE: 48239000 602.977 -131.986 3.79447 -147.462 418.076 31.4959 -4.68716 125.341 59.4187 PRESSAVG: 48239000 -60.5551 -3.63619 22.2054 -3.63619 -24.9968 -3.45193 22.2054 -3.45193 12.2657 GPRESSAVG: 48239000 -60.9216 -3.71693 22.3489 -3.37426 -23.3038 -4.57629 20.8593 -4.1112 10.6198 TIMING: 48239000 CPU: 48887, 0.00836871/step Wall: 48887, 0.00836871/step, 4.09369 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48239000 1847.6657 10386.7960 6865.0312 81.5182 -67663.0480 -716.4025 0.0000 0.0000 22006.9706 -27191.4689 311.0397 -49198.4394 -27019.7992 310.2684 366.2939 360.1571 310573.3802 -24.4287 -24.5352 PRESSURE: 48239500 479.455 409.816 58.5083 409.816 -15.2915 30.4351 58.5083 30.4351 -393.549 GPRESSURE: 48239500 445.486 285.351 143.284 159.231 102.17 92.9628 56.8873 115.636 -379.922 PRESSAVG: 48239500 -62.0775 -19.3287 60.5885 -19.3287 23.1709 -29.5046 60.5885 -29.5046 -7.26813 GPRESSAVG: 48239500 -61.5778 -20.2951 62.5536 -16.5539 21.6053 -28.9288 60.1663 -27.6329 -4.61067 TIMING: 48239500 CPU: 48891.2, 0.00839248/step Wall: 48891.2, 0.00839248/step, 4.10416 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48239500 1903.0821 10391.6124 6864.2355 79.9060 -67718.3545 -576.1697 0.0000 0.0000 21982.2945 -27073.3936 310.6909 -49055.6882 -26892.0913 309.9702 23.5381 55.9112 310725.5243 -15.3916 -14.8611 LDB: ============= START OF LOAD BALANCING ============== 48896.6 LDB: ============== END OF LOAD BALANCING =============== 48896.6 LDB: =============== DONE WITH MIGRATION ================ 48896.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48896.9 LDB: Largest compute 103 load 0.042541 is 14.2% of average load 0.299239 LDB: Average compute 0.010202 is 3.4% of average load 0.299239 LDB: TIME 48896.9 LOAD: AVG 0.299239 MAX 0.325217 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48896.9 LOAD: AVG 0.299239 MAX 0.325217 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48896.9 LOAD: AVG 0.299239 MAX 0.315566 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48896.9 LDB: =============== DONE WITH MIGRATION ================ 48896.9 Info: useSync: 1 useProxySync: 0 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 105.143 173.192 564.734 173.192 61.2119 -312.555 564.734 -312.555 -171.807 GPRESSURE: 48240000 130.771 54.9333 584.34 67.8001 146.391 -280.866 446.413 -118.013 -194.15 PRESSAVG: 48240000 2.71054 -31.8444 56.4849 -31.8444 -34.9719 -72.3339 56.4849 -72.3339 8.3038 GPRESSAVG: 48240000 2.78076 -32.7348 54.0268 -36.0694 -34.3252 -72.2343 58.4808 -69.4299 6.99909 TIMING: 48240000 CPU: 48895.5, 0.00848212/step Wall: 48895.5, 0.00848212/step, 4.14681 hours remaining, 3875.628906 MB of memory 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 1845.2606 10408.0718 6884.2066 71.1088 -67375.3561 -757.8653 0.0000 0.0000 22003.1759 -26921.3977 310.9860 -48924.5736 -26739.7553 311.6915 -1.8171 27.6706 312194.3399 -7.9859 -8.1818 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48240000 PRESSURE: 48240500 -350.546 71.4164 347.067 71.4164 -7.83698 -39.7692 347.067 -39.7692 -551.204 GPRESSURE: 48240500 -376.294 20.6643 207.94 59.4661 17.8427 -42.9111 294.311 14.5033 -506.31 PRESSAVG: 48240500 17.5089 15.7019 72.859 15.7019 6.98675 35.7166 72.859 35.7166 -14.2985 GPRESSAVG: 48240500 17.3283 16.636 71.018 17.0883 7.96189 35.024 73.3727 32.5838 -13.7192 TIMING: 48240500 CPU: 48899.7, 0.0084061/step Wall: 48899.7, 0.0084061/step, 4.10848 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48240500 1849.5983 10423.2946 6936.8071 82.6771 -67480.9491 -700.5458 0.0000 0.0000 21784.0156 -27105.1022 307.8885 -48889.1178 -26935.4393 310.3496 -303.1954 -288.2539 311315.4267 3.3991 3.8570 PRESSURE: 48241000 59.84 104.846 -359.61 104.846 169.868 131.84 -359.61 131.84 220.434 GPRESSURE: 48241000 113.821 133.045 -497.171 193.795 89.4162 147.559 -172.448 80.0471 267.44 PRESSAVG: 48241000 -10.9228 13.5674 -32.3302 13.5674 69.6045 -27.3605 -32.3302 -27.3605 -13.5177 GPRESSAVG: 48241000 -11.7555 14.2547 -31.7162 13.4615 68.3077 -27.1455 -34.0895 -24.3866 -11.8429 TIMING: 48241000 CPU: 48903.9, 0.0084396/step Wall: 48903.9, 0.0084396/step, 4.12368 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48241000 1902.0477 10320.7013 6954.1660 81.6919 -67648.7851 -564.8145 0.0000 0.0000 21909.6619 -27045.3308 309.6643 -48954.9927 -26879.1712 310.2556 150.0474 156.8924 310637.0199 15.0547 14.9031 PRESSURE: 48241500 549.621 -546.678 159.315 -546.678 45.4819 -434.788 159.315 -434.788 581.899 GPRESSURE: 48241500 496.684 -465.534 192.189 -573.433 200.072 -273.903 185.511 -434.67 561.058 PRESSAVG: 48241500 16.2676 -22.9574 -36.0264 -22.9574 -6.15151 -3.42238 -36.0264 -3.42238 27.9155 GPRESSAVG: 48241500 14.1353 -24.1706 -37.3135 -21.5903 -4.03126 -1.75077 -36.8455 -5.35215 26.9281 TIMING: 48241500 CPU: 48908.1, 0.00845789/step Wall: 48908.1, 0.00845789/step, 4.13144 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48241500 1835.0920 10476.7657 6857.1357 77.6609 -67826.4916 -480.8464 0.0000 0.0000 21960.6536 -27100.0300 310.3850 -49060.6836 -26925.9541 310.4843 392.3339 419.2714 310726.1522 12.6772 12.3441 LDB: ============= START OF LOAD BALANCING ============== 48910.1 LDB: ============== END OF LOAD BALANCING =============== 48910.1 LDB: =============== DONE WITH MIGRATION ================ 48910.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48910.4 LDB: Largest compute 140 load 0.042427 is 14.2% of average load 0.299721 LDB: Average compute 0.010246 is 3.4% of average load 0.299721 LDB: TIME 48910.4 LOAD: AVG 0.299721 MAX 0.323555 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48910.4 LOAD: AVG 0.299721 MAX 0.323555 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48910.4 LOAD: AVG 0.299721 MAX 0.316097 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48910.4 LDB: =============== DONE WITH MIGRATION ================ 48910.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48242000 -501.738 94.6472 -312.052 94.6472 -828.826 -158.635 -312.052 -158.635 -181.805 GPRESSURE: 48242000 -416.096 222.985 -400.796 258.984 -817.677 -39.2121 -136.026 -57.961 -274.033 PRESSAVG: 48242000 -21.7257 18.8194 -36.9887 18.8194 -0.70278 2.91611 -36.9887 2.91611 0.620405 GPRESSAVG: 48242000 -21.1254 19.5834 -35.7767 18.1733 -3.31226 -0.0789289 -39.1934 3.79805 0.373108 TIMING: 48242000 CPU: 48912.3, 0.00843582/step Wall: 48912.3, 0.00843582/step, 4.11949 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48242000 1875.6519 10300.1520 6848.9867 86.0158 -67624.3304 -745.7041 0.0000 0.0000 21851.9643 -27407.2638 308.8488 -49259.2281 -27230.9699 309.6826 -504.1232 -502.6021 312106.3900 -7.2693 -8.0215 PRESSURE: 48242500 336.894 119.384 -89.4798 119.384 438.082 226.195 -89.4798 226.195 25.8535 GPRESSURE: 48242500 454.864 -40.501 -58.6154 14.9452 391.941 214.175 123.171 185.327 -5.00006 PRESSAVG: 48242500 59.5248 11.4028 -36.4242 11.4028 -57.2118 -27.2264 -36.4242 -27.2264 1.38506 GPRESSAVG: 48242500 58.5465 12.1701 -36.1071 9.78211 -57.1397 -25.9323 -37.0476 -28.197 3.66718 TIMING: 48242500 CPU: 48916.5, 0.00841148/step Wall: 48916.5, 0.00841148/step, 4.10644 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48242500 1862.6948 10501.1455 6882.6003 91.4535 -67821.3872 -530.4309 0.0000 0.0000 21816.3262 -27197.5978 308.3451 -49013.9240 -27033.7703 309.1481 266.9431 280.6015 310788.0415 1.2327 1.6913 PRESSURE: 48243000 242.599 -201.238 21.4602 -201.238 196.514 -208.96 21.4602 -208.96 684.966 GPRESSURE: 48243000 292.561 -309.251 -128.985 -170.424 128.991 -224.905 227.617 -231.045 771.012 PRESSAVG: 48243000 56.6069 -28.2484 -56.3034 -28.2484 14.7357 64.0969 -56.3034 64.0969 -18.5128 GPRESSAVG: 48243000 55.5996 -30.7031 -58.9063 -27.3575 15.7854 64.7855 -53.8947 63.666 -18.9317 TIMING: 48243000 CPU: 48920.8, 0.00842167/step Wall: 48920.8, 0.00842167/step, 4.11024 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48243000 1859.0530 10355.0884 6869.5962 91.2223 -68240.3316 -265.3947 0.0000 0.0000 21967.9770 -27362.7893 310.4885 -49330.7663 -27188.1936 310.0160 374.6931 397.5213 309904.3086 17.6099 17.4844 LDB: ============= START OF LOAD BALANCING ============== 48923.6 LDB: ============== END OF LOAD BALANCING =============== 48923.6 LDB: =============== DONE WITH MIGRATION ================ 48923.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48923.9 LDB: Largest compute 130 load 0.046903 is 15.6% of average load 0.299732 LDB: Average compute 0.010248 is 3.4% of average load 0.299732 LDB: TIME 48923.9 LOAD: AVG 0.299732 MAX 0.325247 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48923.9 LOAD: AVG 0.299732 MAX 0.325247 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48923.9 LOAD: AVG 0.299732 MAX 0.31618 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48923.9 LDB: =============== DONE WITH MIGRATION ================ 48923.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48243500 1042.74 -157.643 -15.5488 -157.643 292.664 -81.8104 -15.5488 -81.8104 -377.103 GPRESSURE: 48243500 864.795 -92.5111 112.229 -78.7382 442.661 136.739 -137.121 -24.0207 -322.677 PRESSAVG: 48243500 41.6218 7.86934 -42.2884 7.86934 18.7483 24.5783 -42.2884 24.5783 -3.09433 GPRESSAVG: 48243500 41.5227 6.50375 -41.14 7.93174 20.2668 23.956 -42.9252 22.887 -4.36705 TIMING: 48243500 CPU: 48925, 0.00844527/step Wall: 48925, 0.00844527/step, 4.12059 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48243500 1893.2581 10365.6930 6873.9713 84.9122 -67685.7435 -618.9992 0.0000 0.0000 21877.5360 -27209.3721 309.2103 -49086.9081 -27035.4705 309.7124 319.4349 328.2596 310436.9266 19.0919 19.1408 PRESSURE: 48244000 9.23115 -469.489 -452.36 -469.489 -212.129 -250.364 -452.36 -250.364 114.082 GPRESSURE: 48244000 -90.323 -321.188 -275.206 -471.419 -97.4006 -307.216 -359.719 -145.041 93.65 PRESSAVG: 48244000 -44.7767 6.59872 36.8727 6.59872 -15.1796 -53.4307 36.8727 -53.4307 15.3782 GPRESSAVG: 48244000 -45.6081 7.82181 35.195 4.17946 -13.7691 -53.1992 36.2371 -54.8099 13.6299 TIMING: 48244000 CPU: 48929.2, 0.00842378/step Wall: 48929.2, 0.00842378/step, 4.10893 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48244000 1890.8650 10432.8378 6913.6310 92.1946 -67785.3021 -609.0675 0.0000 0.0000 21940.3052 -27124.5358 310.0974 -49064.8411 -26953.1347 309.8241 -29.6054 -31.3578 311129.0161 -14.8594 -15.2491 PRESSURE: 48244500 -97.1378 -195.409 220.046 -195.409 449.323 432.004 220.046 432.004 445.195 GPRESSURE: 48244500 63.7483 -106.806 193.23 -161.095 419.067 494.505 302.526 293.363 391.858 PRESSAVG: 48244500 0.829283 8.98132 -18.0314 8.98132 13.3372 48.7315 -18.0314 48.7315 -39.8316 GPRESSAVG: 48244500 0.629683 7.30399 -17.7889 7.94778 11.6235 47.2313 -18.0848 48.0754 -37.7487 TIMING: 48244500 CPU: 48933.4, 0.0083801/step Wall: 48933.4, 0.0083801/step, 4.08646 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48244500 1850.6899 10333.5798 6844.3172 77.5974 -67805.7535 -496.5201 0.0000 0.0000 21960.7828 -27235.3066 310.3868 -49196.0893 -27062.9866 309.8902 265.7935 291.5577 311350.3409 -8.5550 -8.4985 LDB: ============= START OF LOAD BALANCING ============== 48937 LDB: ============== END OF LOAD BALANCING =============== 48937 LDB: =============== DONE WITH MIGRATION ================ 48937 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48937.4 LDB: Largest compute 2942 load 0.043751 is 14.5% of average load 0.300849 LDB: Average compute 0.010281 is 3.4% of average load 0.300849 LDB: TIME 48937.4 LOAD: AVG 0.300849 MAX 0.326004 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48937.4 LOAD: AVG 0.300849 MAX 0.326004 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48937.4 LOAD: AVG 0.300849 MAX 0.317295 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48937.4 LDB: =============== DONE WITH MIGRATION ================ 48937.4 Info: useSync: 1 useProxySync: 0 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 -548.211 356.034 -70.2579 356.034 -1043.05 -316.472 -70.2579 -316.472 -463.702 GPRESSURE: 48245000 -426.273 150.601 100.347 331.347 -949.445 -160.09 -128.165 -393.217 -585.157 PRESSAVG: 48245000 22.6854 18.175 4.72244 18.175 22.8072 40.3223 4.72244 40.3223 1.26257 GPRESSAVG: 48245000 23.6701 18.0039 3.97064 17.7324 24.9954 39.8557 4.64811 39.2739 1.03569 TIMING: 48245000 CPU: 48937.6, 0.008439/step Wall: 48937.6, 0.008439/step, 4.11401 hours remaining, 3875.628906 MB of memory 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 1905.1554 10424.2747 6874.3448 75.0978 -67317.3335 -1041.9570 0.0000 0.0000 21941.4707 -27138.9471 310.1139 -49080.4179 -26963.8308 311.1200 -684.9874 -653.6250 311403.4622 15.5850 16.5671 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48245000 PRESSURE: 48245500 -307.713 36.2109 100.154 36.2109 179.474 78.8097 100.154 78.8097 615.728 GPRESSURE: 48245500 -248.067 173.253 0.355025 110.981 206.291 -29.6616 245.395 118.088 604.813 PRESSAVG: 48245500 23.7703 11.5426 13.4472 11.5426 36.7769 -7.13003 13.4472 -7.13003 -5.49034 GPRESSAVG: 48245500 24.2747 12.3756 13.9224 12.5287 37.7983 -6.75559 14.5579 -4.9475 -7.84921 TIMING: 48245500 CPU: 48941.8, 0.00841664/step Wall: 48941.8, 0.00841664/step, 4.10194 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48245500 1908.4530 10461.3599 6887.5514 92.7699 -67970.2419 -424.3616 0.0000 0.0000 21997.6849 -27046.7845 310.9084 -49044.4694 -26872.7426 310.6869 162.4964 187.6788 309924.7163 18.3523 18.0746 PRESSURE: 48246000 -784.336 -198.11 388.677 -198.11 -139.833 196.245 388.677 196.245 -501.762 GPRESSURE: 48246000 -720.59 -286.935 134.804 -342.053 -130.315 199.214 267.435 97.4895 -498.957 PRESSAVG: 48246000 1.85665 10.7104 34.4665 10.7104 30.0228 12.168 34.4665 12.168 -5.5003 GPRESSAVG: 48246000 0.68573 9.5931 33.9666 11.1786 31.7062 12.8757 34.7439 12.7023 -5.11082 TIMING: 48246000 CPU: 48946, 0.00842353/step Wall: 48946, 0.00842353/step, 4.10413 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48246000 1909.9053 10348.0500 6856.5261 87.4310 -67503.3260 -762.2982 0.0000 0.0000 21741.1209 -27322.5909 307.2822 -49063.7118 -27155.6681 310.1841 -475.3104 -449.9540 312146.6467 8.7930 9.0937 LDB: ============= START OF LOAD BALANCING ============== 48950.5 LDB: ============== END OF LOAD BALANCING =============== 48950.5 LDB: =============== DONE WITH MIGRATION ================ 48950.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48950.9 LDB: Largest compute 140 load 0.044242 is 14.8% of average load 0.299279 LDB: Average compute 0.010204 is 3.4% of average load 0.299279 LDB: TIME 48950.9 LOAD: AVG 0.299279 MAX 0.325063 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48950.9 LOAD: AVG 0.299279 MAX 0.325063 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48950.9 LOAD: AVG 0.299279 MAX 0.315729 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48950.9 LDB: =============== DONE WITH MIGRATION ================ 48950.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48246500 -11.7585 -31.5261 -575.177 -31.5261 472.539 -224.849 -575.177 -224.849 112.832 GPRESSURE: 48246500 92.3983 -28.8777 -637.235 21.8431 466.322 -201.152 -452.031 -259.453 129.307 PRESSAVG: 48246500 -58.2395 45.7156 111.51 45.7156 -7.65702 -4.79039 111.51 -4.79039 3.50506 GPRESSAVG: 48246500 -58.7477 47.5198 112.169 44.9544 -5.47016 -4.45069 113.164 -4.44622 2.15975 TIMING: 48246500 CPU: 48950.2, 0.00845181/step Wall: 48950.2, 0.00845181/step, 4.11673 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48246500 1865.4115 10377.1296 6855.0495 81.9724 -67322.3153 -714.3546 0.0000 0.0000 22020.0423 -26837.0647 311.2244 -48857.1070 -26662.1702 309.9662 191.2041 229.3425 311490.4068 -20.7971 -20.6860 PRESSURE: 48247000 212.001 -147.559 -294.713 -147.559 59.7434 131.982 -294.713 131.982 -531.093 GPRESSURE: 48247000 325.884 -47.5686 -287.986 20.9632 -16.9019 103.222 -233.783 66.3756 -514.341 PRESSAVG: 48247000 43.9935 14.5883 3.58812 14.5883 -38.2659 -11.1861 3.58812 -11.1861 1.52591 GPRESSAVG: 48247000 42.8547 14.04 4.19815 16.1533 -39.8316 -10.8093 3.48304 -11.5753 2.53228 TIMING: 48247000 CPU: 48954.4, 0.00836626/step Wall: 48954.4, 0.00836625/step, 4.0739 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48247000 1935.5200 10369.9627 6855.2975 89.8756 -67587.5033 -687.8839 0.0000 0.0000 21816.7498 -27207.9817 308.3511 -49024.7315 -27037.5386 311.2808 -86.4495 -68.4529 312007.2822 2.4178 1.8518 PRESSURE: 48247500 1.34747 115.964 -101.923 115.964 499.544 -310.013 -101.923 -310.013 192.966 GPRESSURE: 48247500 114.246 52.2735 -31.6844 194.401 488.104 -294.699 35.4665 -264.199 179.301 PRESSAVG: 48247500 33.8554 31.8466 -43.0164 31.8466 -59.8673 13.0204 -43.0164 13.0204 -42.0168 GPRESSAVG: 48247500 33.2102 32.3743 -43.5421 31.1802 -60.7497 12.3484 -43.6621 13.7647 -41.598 TIMING: 48247500 CPU: 48958.6, 0.00840615/step Wall: 48958.6, 0.00840615/step, 4.09216 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48247500 1852.2257 10258.8242 6762.5509 86.0440 -67714.4431 -592.6871 0.0000 0.0000 21873.4643 -27474.0210 309.1527 -49347.4853 -27296.5412 309.2537 231.2860 260.5505 312112.0461 -22.6762 -23.0458 LDB: ============= START OF LOAD BALANCING ============== 48964 LDB: ============== END OF LOAD BALANCING =============== 48964 LDB: =============== DONE WITH MIGRATION ================ 48964 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48964.3 LDB: Largest compute 140 load 0.042716 is 14.2% of average load 0.299790 LDB: Average compute 0.010261 is 3.4% of average load 0.299790 LDB: TIME 48964.3 LOAD: AVG 0.29979 MAX 0.323029 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48964.3 LOAD: AVG 0.29979 MAX 0.323029 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48964.3 LOAD: AVG 0.29979 MAX 0.316265 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48964.3 LDB: =============== DONE WITH MIGRATION ================ 48964.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48248000 265.308 85.1375 74.2245 85.1375 430.087 -30.6807 74.2245 -30.6807 372.072 GPRESSURE: 48248000 431.187 156.357 171.663 -44.4406 399.16 10.043 370.371 130.666 272.715 PRESSAVG: 48248000 103.979 -8.61457 -67.227 -8.61457 -21.5345 38.1318 -67.227 38.1318 -33.6654 GPRESSAVG: 48248000 104.243 -8.71697 -67.7881 -10.3656 -22.7264 36.6859 -68.0574 38.9263 -34.7824 TIMING: 48248000 CPU: 48962.8, 0.00840419/step Wall: 48962.8, 0.00840419/step, 4.09004 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48248000 1839.2587 10202.0602 6826.3207 79.5573 -67647.4951 -667.8981 0.0000 0.0000 22109.4646 -27258.7318 312.4883 -49368.1964 -27076.7496 309.3917 355.8223 367.6875 310362.9134 16.2596 15.5780 PRESSURE: 48248500 -180.384 -660.561 -238.18 -660.561 -12.2475 72.6522 -238.18 72.6522 26.0149 GPRESSURE: 48248500 -195.554 -422.264 -447.563 -445.035 57.8952 195.533 -227.041 20.2845 36.8168 PRESSAVG: 48248500 101.222 -8.75824 -53.2274 -8.75824 -73.1622 -20.0189 -53.2274 -20.0189 -21.9844 GPRESSAVG: 48248500 99.9577 -10.8404 -54.5399 -6.48881 -72.3944 -19.748 -55.3074 -20.807 -22.6753 TIMING: 48248500 CPU: 48967, 0.00839647/step Wall: 48967, 0.00839647/step, 4.08511 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48248500 1831.7473 10332.1041 6839.1365 94.1015 -67649.2040 -703.5953 0.0000 0.0000 21894.6180 -27361.0920 309.4517 -49255.7099 -27189.3766 309.8998 -55.5389 -33.6139 311260.8866 2.0251 1.6293 PRESSURE: 48249000 212.481 8.99452 135.017 8.99452 178.476 57.8134 135.017 57.8134 56.5734 GPRESSURE: 48249000 267.135 327.644 0.183847 111.027 88.418 81.8713 -77.3862 259.046 114.239 PRESSAVG: 48249000 51.9195 -56.7466 -5.0572 -56.7466 19.6369 9.59228 -5.0572 9.59228 -30.6816 GPRESSAVG: 48249000 51.59 -56.5455 -5.89801 -57.3144 20.2253 9.4421 -4.81373 11.3116 -29.1169 TIMING: 48249000 CPU: 48971.2, 0.00840824/step Wall: 48971.2, 0.00840824/step, 4.08968 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48249000 1825.0218 10303.0024 6846.5318 75.8209 -68023.2945 -540.9227 0.0000 0.0000 22006.2115 -27507.6287 311.0289 -49513.8402 -27323.4152 309.7871 149.1771 156.5972 310907.1974 13.6250 14.2328 PRESSURE: 48249500 449.555 287.558 -222.2 287.558 35.9268 97.9983 -222.2 97.9983 656.228 GPRESSURE: 48249500 267.318 312.897 -85.8508 125.953 147.79 162.993 -306.295 0.25605 807.36 PRESSAVG: 48249500 77.2255 -10.4067 -32.0791 -10.4067 -118.487 -6.92067 -32.0791 -6.92067 10.4585 GPRESSAVG: 48249500 77.722 -11.0135 -31.1621 -12.7514 -117.679 -5.48505 -31.6593 -8.35005 10.5746 TIMING: 48249500 CPU: 48975.5, 0.00842996/step Wall: 48975.5, 0.00842996/step, 4.09907 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48249500 1882.2575 10207.3379 6769.7597 67.9463 -67650.1092 -556.7724 0.0000 0.0000 21935.0960 -27344.4843 310.0238 -49279.5803 -27164.9591 310.0638 380.5701 407.4894 311199.0111 -10.2675 -9.7943 LDB: ============= START OF LOAD BALANCING ============== 48977.4 LDB: ============== END OF LOAD BALANCING =============== 48977.4 LDB: =============== DONE WITH MIGRATION ================ 48977.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48977.8 LDB: Largest compute 140 load 0.041894 is 14.0% of average load 0.299246 LDB: Average compute 0.010232 is 3.4% of average load 0.299246 LDB: TIME 48977.8 LOAD: AVG 0.299246 MAX 0.32225 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48977.8 LOAD: AVG 0.299246 MAX 0.32225 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48977.8 LOAD: AVG 0.299246 MAX 0.315228 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48977.8 LDB: =============== DONE WITH MIGRATION ================ 48977.8 Info: useSync: 1 useProxySync: 0 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 524.32 296.62 254.17 296.62 -198.988 -73.3346 254.17 -73.3346 531.631 GPRESSURE: 48250000 526.825 225.41 431.349 192.959 -63.4173 -11.5732 6.44373 -64.3466 435.107 PRESSAVG: 48250000 106.467 -10.3771 -17.6538 -10.3771 -83.9824 -94.2715 -17.6538 -94.2715 -7.64377 GPRESSAVG: 48250000 105.846 -10.6913 -16.3131 -10.2259 -83.5619 -94.983 -16.2181 -94.4228 -8.09688 TIMING: 48250000 CPU: 48979.7, 0.00849509/step Wall: 48979.7, 0.00849509/step, 4.12956 hours remaining, 3875.628906 MB of memory 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 1841.0131 10387.4054 6845.1986 91.9775 -67742.4541 -627.3026 0.0000 0.0000 21946.6122 -27257.5499 310.1866 -49204.1622 -27081.4681 310.6511 285.6545 299.5048 309918.1268 4.9468 4.7292 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48250000 PRESSURE: 48250500 399.343 405.982 -284.866 405.982 84.2859 341.915 -284.866 341.915 -532.21 GPRESSURE: 48250500 305.844 490.852 -249.116 274.792 130.898 269.358 -284.212 292.749 -441.747 PRESSAVG: 48250500 106.501 -22.2209 -5.13746 -22.2209 -93.2447 -69.6879 -5.13746 -69.6879 -6.84432 GPRESSAVG: 48250500 106.938 -23.0625 -7.66218 -20.6491 -93.4316 -68.3738 -5.45755 -69.1742 -6.2025 TIMING: 48250500 CPU: 48983.9, 0.00844939/step Wall: 48983.9, 0.00844939/step, 4.10617 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48250500 1827.6522 10395.2430 6873.9181 79.0954 -67638.0886 -652.9969 0.0000 0.0000 21867.4692 -27247.7076 309.0680 -49115.1768 -27079.5245 310.6363 -16.1937 -1.6682 310067.0627 2.1373 2.4345 PRESSURE: 48251000 155.973 -39.5386 248.689 -39.5386 -170.64 242.475 248.689 242.475 303.261 GPRESSURE: 48251000 127.195 -8.0679 118.651 4.80724 -107.356 246.989 39.721 240.88 295.035 PRESSAVG: 48251000 69.919 42.8927 26.5505 42.8927 -65.6862 33.5695 26.5505 33.5695 -6.02874 GPRESSAVG: 48251000 70.7484 44.3167 26.4245 41.8063 -64.5018 31.4765 24.4334 33.6334 -4.21928 TIMING: 48251000 CPU: 48988.2, 0.00845407/step Wall: 48988.2, 0.00845408/step, 4.10727 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48251000 1911.1955 10206.9828 6884.3228 88.7834 -67512.5938 -731.8837 0.0000 0.0000 22096.7866 -27056.4064 312.3091 -49153.1930 -26878.1237 310.3840 96.1979 104.9584 309776.6364 -0.5987 0.6758 LDB: ============= START OF LOAD BALANCING ============== 48991 LDB: ============== END OF LOAD BALANCING =============== 48991 LDB: =============== DONE WITH MIGRATION ================ 48991 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48991.3 LDB: Largest compute 140 load 0.040646 is 13.6% of average load 0.299295 LDB: Average compute 0.010227 is 3.4% of average load 0.299295 LDB: TIME 48991.3 LOAD: AVG 0.299295 MAX 0.324858 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 48991.3 LOAD: AVG 0.299295 MAX 0.324858 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 48991.3 LOAD: AVG 0.299295 MAX 0.315402 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 48991.3 LDB: =============== DONE WITH MIGRATION ================ 48991.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48251500 215.885 -182.155 183.204 -182.155 521.19 5.78572 183.204 5.78572 256.431 GPRESSURE: 48251500 263.46 -76.33 316.924 -220.676 464.148 -154.243 125.96 120.292 306.561 PRESSAVG: 48251500 8.5869 -55.3569 -42.5941 -55.3569 45.7967 -44.1673 -42.5941 -44.1673 -21.3459 GPRESSAVG: 48251500 8.47512 -53.7462 -45.0623 -54.4711 47.7086 -44.9404 -42.9267 -44.2997 -20.5835 TIMING: 48251500 CPU: 48992.4, 0.00848234/step Wall: 48992.4, 0.00848234/step, 4.11983 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48251500 1839.9832 10368.0540 6801.5935 82.3919 -67615.6792 -592.0256 0.0000 0.0000 21945.1418 -27170.5404 310.1658 -49115.6822 -27001.6207 311.3703 331.1686 344.7231 310479.8014 11.0125 11.8668 PRESSURE: 48252000 -178.851 260.911 -85.276 260.911 -56.7755 -10.1391 -85.276 -10.1391 336.161 GPRESSURE: 48252000 -131.441 177.829 -43.7756 190.195 23.2598 58.8693 4.81644 -139.888 254.686 PRESSAVG: 48252000 -4.33685 -37.6173 54.0621 -37.6173 36.9103 3.09237 54.0621 3.09237 7.10183 GPRESSAVG: 48252000 -2.23744 -37.8871 56.0327 -37.9029 37.3164 3.50919 54.7013 3.24548 6.95463 TIMING: 48252000 CPU: 48996.7, 0.00852093/step Wall: 48996.7, 0.00852093/step, 4.13738 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48252000 1882.9917 10291.5408 6812.5955 70.2659 -67837.6025 -510.8189 0.0000 0.0000 21975.3651 -27315.6624 310.5930 -49291.0275 -27143.3694 309.2967 33.5116 48.8351 311108.1112 13.2251 14.0112 PRESSURE: 48252500 389.428 375.336 -68.7406 375.336 654.235 -50.1953 -68.7406 -50.1953 707.672 GPRESSURE: 48252500 567.768 153.784 -191.265 206.252 557.994 -52.1818 -76.023 -39.0724 679.711 PRESSAVG: 48252500 -10.4663 0.936686 -16.1975 0.936686 -2.68957 -3.46344 -16.1975 -3.46344 3.5197 GPRESSAVG: 48252500 -11.3685 0.953344 -17.4928 2.79112 -3.90088 -3.31438 -16.2103 -3.54993 2.89872 TIMING: 48252500 CPU: 49000.9, 0.00850742/step Wall: 49000.9, 0.00850742/step, 4.12964 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48252500 1844.4368 10369.1353 6851.6151 83.4382 -67825.7666 -409.2432 0.0000 0.0000 21993.9735 -27092.4109 310.8560 -49086.3844 -26924.7011 310.9040 583.7784 601.8240 309930.5372 -3.2121 -4.1236 LDB: ============= START OF LOAD BALANCING ============== 49004.6 LDB: ============== END OF LOAD BALANCING =============== 49004.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49004.6 LDB: ============= START OF LOAD BALANCING ============== 49004.9 LDB: Largest compute 1414 load 0.044678 is 14.9% of average load 0.299755 LDB: Average compute 0.010244 is 3.4% of average load 0.299755 LDB: TIME 49004.9 LOAD: AVG 0.299755 MAX 0.323324 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49004.9 LOAD: AVG 0.299755 MAX 0.323324 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49004.9 LOAD: AVG 0.299755 MAX 0.315022 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49004.9 LDB: =============== DONE WITH MIGRATION ================ 49004.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48253000 -335.855 -34.3814 185.262 -34.3814 -234.313 -86.5568 185.262 -86.5568 298.292 GPRESSURE: 48253000 -228.321 13.701 186.284 156.289 -241.908 -20.1605 217.207 -225.394 311.581 PRESSAVG: 48253000 38.2551 -57.6334 47.9286 -57.6334 -39.3095 -101.136 47.9286 -101.136 2.67071 GPRESSAVG: 48253000 40.0073 -56.1224 49.1051 -56.0415 -41.0558 -99.0555 47.4405 -102.746 2.75417 TIMING: 48253000 CPU: 49005.2, 0.00852079/step Wall: 49005.2, 0.00852079/step, 4.13495 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48253000 1919.0614 10348.2497 6803.7066 86.2657 -67671.3032 -641.0475 0.0000 0.0000 21858.1794 -27296.8879 308.9367 -49155.0673 -27127.4352 310.1812 -90.6254 -52.8825 311108.4116 0.5388 0.5686 PRESSURE: 48253500 -317.97 -34.3373 -280.641 -34.3373 -21.0286 -374.855 -280.641 -374.855 -678.797 GPRESSURE: 48253500 -345.781 -58.4476 -244.168 -154.05 15.5403 -335.583 -374.96 -254.641 -656.85 PRESSAVG: 48253500 40.8726 -52.4157 38.4433 -52.4157 -9.93113 -44.7401 38.4433 -44.7401 -26.1857 GPRESSAVG: 48253500 40.184 -53.2134 36.6173 -51.6977 -12.3527 -45.6096 37.6937 -43.0819 -26.3111 TIMING: 48253500 CPU: 49009.4, 0.00848946/step Wall: 49009.4, 0.00848946/step, 4.11857 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48253500 1902.8572 10386.4470 6880.2790 87.6440 -67918.8699 -597.8334 0.0000 0.0000 22020.3569 -27239.1191 311.2289 -49259.4760 -27061.1377 310.1023 -339.2653 -329.0304 309827.2411 1.5852 0.5067 PRESSURE: 48254000 38.8968 -79.5353 -483.234 -79.5353 -24.2807 -135.147 -483.234 -135.147 -12.168 GPRESSURE: 48254000 37.9776 -81.2561 -448.521 -173.438 -23.9098 -131.463 -373.215 -109.638 8.80993 PRESSAVG: 48254000 -31.6409 -65.7891 -14.0839 -65.7891 -13.7213 6.42636 -14.0839 6.42636 7.63028 GPRESSAVG: 48254000 -32.7597 -67.4541 -12.7284 -65.1627 -12.1716 7.67873 -17.1203 5.55035 8.50305 TIMING: 48254000 CPU: 49013.6, 0.0084436/step Wall: 49013.6, 0.0084436/step, 4.09515 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48254000 1842.5622 10472.2201 6883.5315 92.4100 -67708.1011 -658.0431 0.0000 0.0000 22037.8391 -27037.5813 311.4759 -49075.4204 -26870.3841 311.3495 0.8160 7.6259 310288.7672 -12.5773 -12.1428 LDB: ============= START OF LOAD BALANCING ============== 49018.1 LDB: ============== END OF LOAD BALANCING =============== 49018.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49018.1 LDB: ============= START OF LOAD BALANCING ============== 49018.5 LDB: Largest compute 2961 load 0.041780 is 13.9% of average load 0.299951 LDB: Average compute 0.010252 is 3.4% of average load 0.299951 LDB: TIME 49018.5 LOAD: AVG 0.299951 MAX 0.32767 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49018.5 LOAD: AVG 0.299951 MAX 0.32767 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49018.5 LOAD: AVG 0.299951 MAX 0.316128 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49018.5 LDB: =============== DONE WITH MIGRATION ================ 49018.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48254500 -748.239 -26.6406 -107.144 -26.6406 -688.79 -27.6656 -107.144 -27.6656 -725.704 GPRESSURE: 48254500 -691.693 -311.256 -65.4695 -242.505 -607.704 -22.4838 -126.709 176.166 -732.194 PRESSAVG: 48254500 6.24628 -20.8904 44.3424 -20.8904 -7.75687 -10.2006 44.3424 -10.2006 19.7304 GPRESSAVG: 48254500 7.10349 -23.3238 45.9462 -19.3303 -6.26415 -10.9366 45.5044 -7.9881 19.9909 TIMING: 48254500 CPU: 49017.9, 0.00848351/step Wall: 49017.9, 0.00848351/step, 4.11332 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48254500 1926.5102 10282.9283 6915.1267 80.9791 -67787.2754 -674.8131 0.0000 0.0000 21971.1809 -27285.3632 310.5338 -49256.5442 -27115.2668 311.0139 -720.9109 -677.1973 310760.3302 6.0733 6.9434 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 -409.203 -266.266 119.334 -266.266 -358.654 126.574 119.334 126.574 -113.073 GPRESSURE: 48255000 -306.99 -418.642 183.142 -123.155 -321.799 274.692 37.5207 -3.58972 -153.735 PRESSAVG: 48255000 32.9438 -24.2584 17.7449 -24.2584 -24.928 -64.8654 17.7449 -64.8654 16.7949 GPRESSAVG: 48255000 31.8367 -22.7181 18.3282 -24.5068 -23.0992 -65.9796 17.35 -63.2525 16.9848 TIMING: 48255000 CPU: 49022.2, 0.00855306/step Wall: 49022.2, 0.00855306/step, 4.14586 hours remaining, 3875.628906 MB of memory 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 1872.1461 10322.6808 6791.8913 73.5691 -67742.4287 -641.0530 0.0000 0.0000 21979.4688 -27343.7255 310.6510 -49323.1943 -27177.5655 309.7111 -293.6432 -260.8412 310653.1902 8.2702 8.5741 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48255000 PRESSURE: 48255500 -28.0859 -273.848 -232.718 -273.848 343.957 -216.614 -232.718 -216.614 177.192 GPRESSURE: 48255500 71.2122 -380.03 -109.083 -16.4486 205.888 -167.186 -242.828 -150.391 235.606 PRESSAVG: 48255500 59.9924 -11.092 -13.6746 -11.092 -33.7412 -40.4702 -13.6746 -40.4702 35.54 GPRESSAVG: 48255500 59.6009 -10.6726 -15.002 -11.5021 -33.9119 -42.0446 -12.8638 -38.339 35.2963 TIMING: 48255500 CPU: 49026.4, 0.00848749/step Wall: 49026.4, 0.00848749/step, 4.1129 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48255500 1857.0408 10312.1906 6836.8437 71.7471 -67819.1213 -572.0516 0.0000 0.0000 21982.7913 -27330.5594 310.6979 -49313.3508 -27157.0482 309.7698 164.3544 170.9020 310234.3069 20.5971 20.3284 LDB: ============= START OF LOAD BALANCING ============== 49031.7 LDB: ============== END OF LOAD BALANCING =============== 49031.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49031.7 LDB: ============= START OF LOAD BALANCING ============== 49032.1 LDB: Largest compute 1378 load 0.042006 is 13.9% of average load 0.301317 LDB: Average compute 0.010289 is 3.4% of average load 0.301317 LDB: TIME 49032.1 LOAD: AVG 0.301317 MAX 0.331438 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49032.1 LOAD: AVG 0.301317 MAX 0.331438 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49032.1 LOAD: AVG 0.301317 MAX 0.317791 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49032.1 LDB: =============== DONE WITH MIGRATION ================ 49032.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48256000 -9.04347 -284.235 -9.60329 -284.235 328.574 494.212 -9.60329 494.212 -447.884 GPRESSURE: 48256000 163.687 -294.334 -28.8172 -383.819 295.509 443.067 -133.344 259.509 -497.018 PRESSAVG: 48256000 71.3986 55.6114 18.447 55.6114 -37.7292 -6.87071 18.447 -6.87071 13.7829 GPRESSAVG: 48256000 71.9745 54.73 19.834 54.6179 -36.0698 -6.50489 17.3392 -8.42462 13.8209 TIMING: 48256000 CPU: 49030.6, 0.00847947/step Wall: 49030.6, 0.00847947/step, 4.10783 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48256000 1857.4472 10274.6179 6793.5236 88.9732 -67220.1058 -830.7871 0.0000 0.0000 21995.1620 -27041.1689 310.8728 -49036.3309 -26878.0229 310.2677 -42.7843 -12.6074 310684.1294 15.8174 16.5752 PRESSURE: 48256500 -395.406 -84.9624 315.497 -84.9624 -14.1194 -63.6446 315.497 -63.6446 -10.4809 GPRESSURE: 48256500 -301.141 -80.2913 313.142 -89.3779 -33.3009 -127.446 386.258 -144.412 -48.1242 PRESSAVG: 48256500 33.866 22.9291 27.9423 22.9291 -9.79438 -49.5062 27.9423 -49.5062 -11.1456 GPRESSAVG: 48256500 33.318 26.4205 26.7606 24.0514 -12.4256 -49.526 29.8964 -48.0004 -10.0743 TIMING: 48256500 CPU: 49034.9, 0.00847261/step Wall: 49034.9, 0.00847261/step, 4.10333 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48256500 1878.9551 10325.8672 6805.7304 90.3117 -67673.7880 -570.3295 0.0000 0.0000 21985.7682 -27157.4849 310.7400 -49143.2531 -26983.1145 310.5398 -140.0020 -127.5219 311142.3572 4.3087 3.6061 PRESSURE: 48257000 -565.507 -65.6754 -359.106 -65.6754 188.095 1.17543 -359.106 1.17543 -497.874 GPRESSURE: 48257000 -490.379 -105.886 -204.918 47.4557 142.811 35.5068 -131.962 -123.7 -393.544 PRESSAVG: 48257000 36.3847 -50.5968 36.9679 -50.5968 -37.5832 -5.05917 36.9679 -5.05917 6.55495 GPRESSAVG: 48257000 34.4346 -50.3932 37.1093 -52.2361 -38.0543 -2.7774 38.0035 -5.25195 6.63381 TIMING: 48257000 CPU: 49039.1, 0.00847986/step Wall: 49039.1, 0.00847985/step, 4.10566 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48257000 1888.3944 10381.8102 6855.6343 92.7294 -67764.4946 -699.0957 0.0000 0.0000 21880.1933 -27364.8287 309.2478 -49245.0220 -27205.8922 310.3954 -291.7622 -247.0375 310107.2171 1.7855 1.0047 PRESSURE: 48257500 -234.806 21.1721 -121.036 21.1721 356.682 -212.289 -121.036 -212.289 72.4374 GPRESSURE: 48257500 -214.823 303.182 -203.896 -79.0491 365.561 -231.443 137.238 -242.476 163.346 PRESSAVG: 48257500 -10.5684 36.5351 46.6757 36.5351 -20.8977 49.1958 46.6757 49.1958 6.97561 GPRESSAVG: 48257500 -9.57988 35.3434 45.6803 36.025 -20.8553 48.9343 47.7155 48.0629 7.58408 TIMING: 48257500 CPU: 49043.3, 0.00840926/step Wall: 49043.3, 0.00840926/step, 4.07031 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48257500 1844.9428 10491.3147 6836.2139 72.4599 -67930.3919 -532.3077 0.0000 0.0000 21799.2990 -27418.4693 308.1045 -49217.7683 -27246.8263 310.1252 64.7713 104.6944 310927.2225 -8.1635 -7.6170 LDB: ============= START OF LOAD BALANCING ============== 49045.3 LDB: ============== END OF LOAD BALANCING =============== 49045.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49045.3 LDB: ============= START OF LOAD BALANCING ============== 49045.6 LDB: Largest compute 130 load 0.046183 is 15.4% of average load 0.299966 LDB: Average compute 0.010244 is 3.4% of average load 0.299966 LDB: TIME 49045.6 LOAD: AVG 0.299966 MAX 0.323141 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49045.6 LOAD: AVG 0.299966 MAX 0.323141 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49045.6 LOAD: AVG 0.299966 MAX 0.316046 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49045.6 LDB: =============== DONE WITH MIGRATION ================ 49045.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48258000 259.895 51.2781 -23.7613 51.2781 35.8873 410.863 -23.7613 410.863 88.956 GPRESSURE: 48258000 250.465 126.282 50.8926 234.285 96.8057 329.398 56.1676 511.429 148.965 PRESSAVG: 48258000 2.69843 50.1457 34.4328 50.1457 -0.733771 7.83105 34.4328 7.83105 -13.5841 GPRESSAVG: 48258000 2.16845 49.4229 36.3389 52.0269 -0.346266 9.04094 30.4707 4.50166 -13.4696 TIMING: 48258000 CPU: 49047.5, 0.00845648/step Wall: 49047.5, 0.00845648/step, 4.092 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48258000 1877.1489 10488.0580 6866.0233 93.8923 -67598.6815 -665.9216 0.0000 0.0000 21958.6542 -26980.8265 310.3568 -48939.4806 -26817.1856 310.0148 128.2460 165.4121 312079.6364 -3.8731 -3.8825 PRESSURE: 48258500 789.961 -239.378 106.301 -239.378 665.586 -132.815 106.301 -132.815 -36.5395 GPRESSURE: 48258500 759.604 -251.14 -33.7701 -74.7379 676.034 -43.8569 17.3546 -237.247 17.9739 PRESSAVG: 48258500 30.8093 59.3179 -28.8544 59.3179 -37.5531 32.4199 -28.8544 32.4199 29.7671 GPRESSAVG: 48258500 33.9151 59.3933 -30.4072 58.0722 -38.3785 33.79 -29.5439 33.8366 29.1358 TIMING: 48258500 CPU: 49051.7, 0.00839564/step Wall: 49051.7, 0.00839564/step, 4.06139 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48258500 1867.9362 10338.2228 6836.1612 77.6712 -67768.6239 -641.8712 0.0000 0.0000 22115.6093 -27174.8944 312.5751 -49290.5038 -27005.1363 311.5241 473.0025 484.5374 309927.3921 7.6744 8.2241 PRESSURE: 48259000 208.339 467.52 -398.998 467.52 -74.1315 107.728 -398.998 107.728 -47.5054 GPRESSURE: 48259000 125.153 225.528 -216.615 529.941 55.5933 141.479 -281.083 131.877 28.3709 PRESSAVG: 48259000 119.818 9.40338 -5.86065 9.40338 -49.5185 27.2478 -5.86065 27.2478 30.6565 GPRESSAVG: 48259000 120.73 7.31573 -4.60503 10.9243 -47.5141 27.7939 -7.89409 26.9921 29.4699 TIMING: 48259000 CPU: 49056, 0.00850919/step Wall: 49056, 0.00850919/step, 4.11514 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48259000 1858.6272 10409.3477 6914.7708 92.3814 -67444.6281 -801.1602 0.0000 0.0000 22163.0398 -26807.6213 313.2455 -48970.6611 -26632.3169 312.0412 28.9007 69.7058 310880.1835 33.6520 34.2286 LDB: ============= START OF LOAD BALANCING ============== 49058.8 LDB: ============== END OF LOAD BALANCING =============== 49058.8 LDB: =============== DONE WITH MIGRATION ================ 49058.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49059.2 LDB: Largest compute 3237 load 0.042870 is 14.3% of average load 0.300518 LDB: Average compute 0.010224 is 3.4% of average load 0.300518 LDB: TIME 49059.2 LOAD: AVG 0.300518 MAX 0.325088 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49059.2 LOAD: AVG 0.300518 MAX 0.325088 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49059.2 LOAD: AVG 0.300518 MAX 0.317033 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49059.2 LDB: =============== DONE WITH MIGRATION ================ 49059.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48259500 111.598 251.649 -97.9521 251.649 -105.654 30.4801 -97.9521 30.4801 -244.846 GPRESSURE: 48259500 115.175 496.798 -63.691 65.029 -114.97 45.2482 -185.571 71.8809 -178.064 PRESSAVG: 48259500 130.395 -5.85752 -28.9436 -5.85752 -100.868 -52.8451 -28.9436 -52.8451 20.9662 GPRESSAVG: 48259500 132.369 -4.83832 -31.1928 -7.02984 -99.9082 -53.9446 -27.0592 -50.6522 21.173 TIMING: 48259500 CPU: 49060.2, 0.00849887/step Wall: 49060.2, 0.00849887/step, 4.10897 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48259500 1918.5141 10443.3350 6816.4032 77.5162 -67475.6045 -632.7296 0.0000 0.0000 21867.2709 -26985.2948 309.0652 -48852.5656 -26814.9630 311.6636 -79.6342 -59.2861 312627.3921 16.8309 17.8779 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 281.096 202.598 322.749 202.598 -19.1229 -76.5906 322.749 -76.5906 604.889 GPRESSURE: 48260000 161.062 167.292 308.271 78.0253 -19.0021 -158.917 29.9284 -234.435 830.843 PRESSAVG: 48260000 111.293 64.7886 -10.5406 64.7886 -84.7766 -77.1051 -10.5406 -77.1051 25.6546 GPRESSAVG: 48260000 110.403 63.7062 -11.7025 63.9906 -85.1016 -76.9615 -11.2051 -80.7339 26.3066 TIMING: 48260000 CPU: 49064.5, 0.00844416/step Wall: 49064.5, 0.00844416/step, 4.08134 hours remaining, 3875.628906 MB of memory 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 1883.3911 10292.2365 6865.4528 92.0332 -67640.2212 -628.2758 0.0000 0.0000 21953.9356 -27181.4478 310.2901 -49135.3834 -27013.2651 311.5476 288.9541 324.3008 311588.9930 17.3903 17.2025 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48260000 PRESSURE: 48260500 207.426 -175.923 -6.79825 -175.923 471.952 111.906 -6.79825 111.906 485.211 GPRESSURE: 48260500 202.583 83.581 160.342 -246.732 530.651 100.113 59.4462 15.6476 450.764 PRESSAVG: 48260500 79.056 27.9019 -14.4482 27.9019 -47.7542 -0.192144 -14.4482 -0.192144 -12.9234 GPRESSAVG: 48260500 78.7252 29.5583 -14.4379 27.9792 -47.2242 0.360959 -13.5646 1.15555 -14.5169 TIMING: 48260500 CPU: 49068.7, 0.00842967/step Wall: 49068.7, 0.00842967/step, 4.07317 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48260500 1856.9666 10397.0402 6848.8870 87.5181 -68071.8741 -249.7943 0.0000 0.0000 21969.4075 -27161.8489 310.5087 -49131.2564 -26986.3608 310.6602 388.1963 394.6661 310051.2666 6.1261 5.6614 LDB: ============= START OF LOAD BALANCING ============== 49072.3 LDB: ============== END OF LOAD BALANCING =============== 49072.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49072.3 LDB: ============= START OF LOAD BALANCING ============== 49072.7 LDB: Largest compute 130 load 0.041976 is 14.0% of average load 0.299776 LDB: Average compute 0.010250 is 3.4% of average load 0.299776 LDB: TIME 49072.7 LOAD: AVG 0.299776 MAX 0.330484 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49072.7 LOAD: AVG 0.299776 MAX 0.330484 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49072.7 LOAD: AVG 0.299776 MAX 0.316077 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49072.7 LDB: =============== DONE WITH MIGRATION ================ 49072.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48261000 488.007 -9.67175 -453.698 -9.67175 -117.746 -273.763 -453.698 -273.763 -99.7511 GPRESSURE: 48261000 519.994 111.566 -345.676 68.9272 -68.9314 -158.702 -399.781 -130.894 -160.795 PRESSAVG: 48261000 45.3665 -56.4391 48.1535 -56.4391 -81.3985 -26.9041 48.1535 -26.9041 -15.8558 GPRESSAVG: 48261000 45.2966 -57.5203 48.1518 -55.9287 -81.5412 -28.1957 46.4993 -25.4037 -15.8691 TIMING: 48261000 CPU: 49072.9, 0.0084555/step Wall: 49072.9, 0.0084555/step, 4.08448 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48261000 1908.0851 10299.1779 6818.9731 71.4806 -67981.3613 -555.8220 0.0000 0.0000 21882.0231 -27557.4435 309.2737 -49439.4666 -27384.9230 309.2686 90.1699 96.7561 310739.4156 -17.2959 -17.3712 PRESSURE: 48261500 680.61 185.871 -216.755 185.871 415.866 432.001 -216.755 432.001 281.366 GPRESSURE: 48261500 576.006 213.278 -251.961 73.4266 516.331 348.66 -209.358 427.478 364.879 PRESSAVG: 48261500 54.4232 4.48004 -57.7758 4.48004 -12.0021 32.0144 -57.7758 32.0144 7.83173 GPRESSAVG: 48261500 51.9543 2.5684 -57.6314 2.91558 -9.83199 32.6671 -58.6399 32.2215 8.26792 TIMING: 48261500 CPU: 49077.1, 0.00841476/step Wall: 49077.1, 0.00841476/step, 4.06363 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48261500 1815.6118 10353.0535 6843.6019 90.8509 -68183.7677 -453.9957 0.0000 0.0000 21973.0622 -27561.5832 310.5604 -49534.6454 -27381.2264 308.9066 459.2806 485.7386 309059.2237 16.7509 16.7968 PRESSURE: 48262000 -33.1267 372.927 -257.563 372.927 -266.729 -189.871 -257.563 -189.871 -399.575 GPRESSURE: 48262000 52.7513 361.715 -141.042 50.4801 -111.748 -357.496 -223.588 -190.548 -544.704 PRESSAVG: 48262000 94.3086 17.3182 -47.0623 17.3182 9.81767 -21.4636 -47.0623 -21.4636 -43.636 GPRESSAVG: 48262000 94.7656 18.2046 -46.9611 18.6802 8.62753 -22.0975 -46.2164 -21.6509 -42.4128 TIMING: 48262000 CPU: 49081.3, 0.00843775/step Wall: 49081.3, 0.00843775/step, 4.07356 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48262000 1891.8652 10362.1409 6859.6039 80.4313 -67883.5743 -599.8546 0.0000 0.0000 21763.3434 -27526.0442 307.5963 -49289.3876 -27349.7087 308.8893 -233.1435 -201.2336 311862.5793 20.1634 20.3268 LDB: ============= START OF LOAD BALANCING ============== 49085.8 LDB: ============== END OF LOAD BALANCING =============== 49085.8 LDB: =============== DONE WITH MIGRATION ================ 49085.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49086.2 LDB: Largest compute 130 load 0.041997 is 14.0% of average load 0.300707 LDB: Average compute 0.010217 is 3.4% of average load 0.300707 LDB: TIME 49086.2 LOAD: AVG 0.300707 MAX 0.322159 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49086.2 LOAD: AVG 0.300707 MAX 0.322159 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49086.2 LOAD: AVG 0.300707 MAX 0.317212 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49086.2 LDB: =============== DONE WITH MIGRATION ================ 49086.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48262500 -126.431 170.498 557.801 170.498 -541.124 54.7614 557.801 54.7614 -111.021 GPRESSURE: 48262500 -371.03 253.046 735.312 151.674 -311.072 -76.1525 439.942 57.9913 -73.0154 PRESSAVG: 48262500 -1.57985 34.3106 -15.9112 34.3106 7.12499 23.8492 -15.9112 23.8492 -38.3737 GPRESSAVG: 48262500 -2.56936 35.3942 -17.372 33.0665 9.10234 26.1693 -15.1768 24.1611 -38.3272 TIMING: 48262500 CPU: 49085.6, 0.00845243/step Wall: 49085.6, 0.00845243/step, 4.07947 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48262500 1877.4556 10350.9789 6850.0819 95.4997 -68037.8078 -532.0287 0.0000 0.0000 22057.9749 -27337.8455 311.7605 -49395.8204 -27161.7297 308.9293 -259.5251 -251.7059 310511.3257 -10.9429 -10.5981 PRESSURE: 48263000 192.543 -74.2808 -326.229 -74.2808 -225.141 -12.655 -326.229 -12.655 -31.4497 GPRESSURE: 48263000 155.996 -139.882 -218.87 124.906 -192.073 -54.5021 -142.632 219.298 65.5959 PRESSAVG: 48263000 57.5089 -1.62867 -35.5305 -1.62867 -47.5969 -17.4689 -35.5305 -17.4689 14.3044 GPRESSAVG: 48263000 58.6838 -2.58032 -36.3227 -0.562491 -48.9293 -17.4798 -36.1652 -17.6865 15.8736 TIMING: 48263000 CPU: 49089.7, 0.00834625/step Wall: 49089.7, 0.00834625/step, 4.02707 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48263000 1909.5827 10311.1101 6823.3975 90.7764 -67830.0004 -612.8598 0.0000 0.0000 22047.5776 -27260.4158 311.6136 -49307.9933 -27092.2571 310.4690 -21.3491 9.8398 311285.3821 8.0721 8.5427 PRESSURE: 48263500 -520.342 201.65 -185.546 201.65 46.1615 196.23 -185.546 196.23 -229.39 GPRESSURE: 48263500 -396.332 206.824 -271.111 71.0753 81.9281 164.207 -122.328 146.024 -372.725 PRESSAVG: 48263500 54.0103 9.98309 -19.6802 9.98309 -36.0339 21.3095 -19.6802 21.3095 5.51286 GPRESSAVG: 48263500 52.9414 11.9003 -19.2567 8.86381 -36.0512 20.0464 -20.7976 21.4666 7.77428 TIMING: 48263500 CPU: 49093.9, 0.00836525/step Wall: 49093.9, 0.00836525/step, 4.03507 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48263500 1923.7017 10346.7778 6847.4841 93.8948 -67885.3792 -549.5849 0.0000 0.0000 22123.5593 -27099.5464 312.6875 -49223.1057 -26928.3521 310.3649 -234.5235 -229.0427 310715.1293 7.8297 8.2215 LDB: ============= START OF LOAD BALANCING ============== 49099.3 LDB: ============== END OF LOAD BALANCING =============== 49099.3 LDB: =============== DONE WITH MIGRATION ================ 49099.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49099.6 LDB: Largest compute 130 load 0.044423 is 14.8% of average load 0.300402 LDB: Average compute 0.010241 is 3.4% of average load 0.300402 LDB: TIME 49099.6 LOAD: AVG 0.300402 MAX 0.322201 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49099.6 LOAD: AVG 0.300402 MAX 0.322201 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49099.6 LOAD: AVG 0.300402 MAX 0.316684 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49099.6 LDB: =============== DONE WITH MIGRATION ================ 49099.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48264000 253.376 169.998 80.2703 169.998 376.866 356.486 80.2703 356.486 474.749 GPRESSURE: 48264000 305.551 49.5032 -18.7734 158.619 329.218 203.542 57.7423 176.943 474.462 PRESSAVG: 48264000 37.6892 22.0157 59.3968 22.0157 -73.0314 32.7816 59.3968 32.7816 -9.37655 GPRESSAVG: 48264000 39.1233 20.6583 58.5992 21.76 -75.1309 32.4814 59.6462 32.4586 -10.4383 TIMING: 48264000 CPU: 49098.2, 0.00846389/step Wall: 49098.2, 0.00846389/step, 4.08148 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48264000 1874.4812 10318.5468 6845.8632 84.5503 -67941.4688 -516.2639 0.0000 0.0000 21927.8656 -27406.4255 309.9216 -49334.2911 -27240.4759 310.2695 368.3302 369.7439 310477.9448 -14.9063 -15.4819 PRESSURE: 48264500 422.928 -5.26377 -9.49452 -5.26377 38.5815 -356.032 -9.49452 -356.032 -893.504 GPRESSURE: 48264500 363.859 -110.397 -100.335 110.618 -147.076 -255.861 266.285 -224.899 -671.794 PRESSAVG: 48264500 41.2142 18.2641 50.8191 18.2641 -36.4059 -2.57838 50.8191 -2.57838 7.29356 GPRESSAVG: 48264500 42.2084 17.2141 49.6801 20.8632 -36.916 -2.00591 50.0304 -1.07511 8.68453 TIMING: 48264500 CPU: 49102.3, 0.00835039/step Wall: 49102.3, 0.00835039/step, 4.02558 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48264500 1846.4017 10374.7618 6840.2694 86.3290 -67728.6998 -594.4947 0.0000 0.0000 22021.5086 -27153.9239 311.2451 -49175.4325 -26981.2603 309.9994 -143.9981 -151.6702 312038.0082 4.0339 4.6590 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 -339.745 -337.629 285.116 -337.629 43.1317 -14.8393 285.116 -14.8393 -266.578 GPRESSURE: 48265000 -352.692 -491.547 337.463 -329.817 159.16 60.5155 408.398 46.6872 -284.625 PRESSAVG: 48265000 80.3197 -61.9681 15.1864 -61.9681 -64.1357 -71.2869 15.1864 -71.2869 2.77624 GPRESSAVG: 48265000 80.4917 -60.0308 16.1574 -63.9318 -61.7195 -71.4516 14.6992 -70.0333 2.66882 TIMING: 48265000 CPU: 49106.6, 0.00845764/step Wall: 49106.6, 0.00845764/step, 4.07611 hours remaining, 3875.628906 MB of memory 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 1851.3678 10242.7932 6871.5113 82.3550 -67500.7664 -832.6717 0.0000 0.0000 21886.7341 -27398.6767 309.3403 -49285.4108 -27226.5892 309.2857 -187.7305 -159.3856 311077.8573 6.3201 7.1470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48265000 PRESSURE: 48265500 43.9905 75.5318 57.8837 75.5318 55.5263 335.193 57.8837 335.193 49.5587 GPRESSURE: 48265500 20.1891 71.2926 324.24 200.234 41.3674 279.323 105.36 290.515 164.679 PRESSAVG: 48265500 39.4504 -5.05627 24.1308 -5.05627 -73.1306 8.21459 24.1308 8.21459 9.14009 GPRESSAVG: 48265500 37.4724 -1.93785 22.7243 -3.70692 -73.8374 8.11784 23.9767 8.97845 9.80442 TIMING: 48265500 CPU: 49110.8, 0.00843011/step Wall: 49110.8, 0.00843011/step, 4.06168 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48265500 1865.0774 10237.4642 6830.1098 82.5020 -67850.6671 -631.7332 0.0000 0.0000 21723.5932 -27743.6537 307.0345 -49467.2469 -27569.2933 309.1286 49.6918 75.4118 309988.2378 -8.1800 -8.8535 LDB: ============= START OF LOAD BALANCING ============== 49112.7 LDB: ============== END OF LOAD BALANCING =============== 49112.7 LDB: =============== DONE WITH MIGRATION ================ 49112.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49113.1 LDB: Largest compute 2970 load 0.042327 is 14.1% of average load 0.300996 LDB: Average compute 0.010275 is 3.4% of average load 0.300996 LDB: TIME 49113.1 LOAD: AVG 0.300996 MAX 0.323706 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49113.1 LOAD: AVG 0.300996 MAX 0.323706 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49113.1 LOAD: AVG 0.300996 MAX 0.31746 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49113.1 LDB: =============== DONE WITH MIGRATION ================ 49113.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48266000 -177.019 -155.576 96.1673 -155.576 -449.194 133.711 96.1673 133.711 62.5399 GPRESSURE: 48266000 -91.1224 -322.169 -37.8283 -137.029 -399.185 176.915 -16.8419 23.1571 -36.6901 PRESSAVG: 48266000 36.7441 -46.1851 38.3864 -46.1851 -81.0027 -14.7269 38.3864 -14.7269 16.0251 GPRESSAVG: 48266000 36.6281 -46.2542 40.0393 -45.867 -80.6249 -14.1907 37.7607 -13.4416 16.6369 TIMING: 48266000 CPU: 49115, 0.00845145/step Wall: 49115, 0.00845145/step, 4.07078 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48266000 1871.3250 10269.8048 6801.5438 73.1858 -67611.7555 -717.3567 0.0000 0.0000 21736.3213 -27576.9315 307.2144 -49313.2528 -27417.1780 308.1154 -187.8911 -175.6657 311082.3159 -9.4112 -9.1200 PRESSURE: 48266500 -119.81 -116.292 142.623 -116.292 51.9348 93.9471 142.623 93.9471 -500.31 GPRESSURE: 48266500 -160.83 -199.194 -22.4616 -89.5942 -38.2894 185.313 164.213 177.826 -343.003 PRESSAVG: 48266500 143.716 -42.6104 -2.02432 -42.6104 -100.815 17.7428 -2.02432 17.7428 -9.4094 GPRESSAVG: 48266500 143.098 -43.4778 -1.52705 -41.7688 -99.2669 18.5231 -1.63862 17.3427 -11.0165 TIMING: 48266500 CPU: 49119.2, 0.00842375/step Wall: 49119.2, 0.00842375/step, 4.05627 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48266500 1903.6485 10229.9666 6795.8112 79.3018 -67621.7369 -794.3873 0.0000 0.0000 22078.9896 -27328.4064 312.0575 -49407.3960 -27161.1418 308.8720 -189.3950 -180.7077 309789.2975 11.1637 10.9383 PRESSURE: 48267000 226.423 7.83613 -425.603 7.83613 -798.89 -133.789 -425.603 -133.789 369.576 GPRESSURE: 48267000 164.127 -94.6206 -435.298 -18.6817 -738.079 -177.014 -319.79 52.2715 435.643 PRESSAVG: 48267000 216.289 -78.4335 -4.74616 -78.4335 -121.324 -14.8288 -4.74616 -14.8288 -16.4483 GPRESSAVG: 48267000 216.488 -78.2543 -4.99071 -79.1881 -123.969 -13.6656 -4.15167 -15.5905 -15.341 TIMING: 48267000 CPU: 49123.4, 0.00841767/step Wall: 49123.4, 0.00841767/step, 4.05217 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48267000 1845.2479 10330.2198 6827.6188 86.0670 -67589.3993 -692.4907 0.0000 0.0000 21941.9454 -27250.7911 310.1206 -49192.7365 -27069.9415 310.6344 -67.6303 -46.1031 310441.8307 26.1724 25.7260 LDB: ============= START OF LOAD BALANCING ============== 49126.2 LDB: ============== END OF LOAD BALANCING =============== 49126.2 LDB: =============== DONE WITH MIGRATION ================ 49126.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49126.6 LDB: Largest compute 2970 load 0.043405 is 14.5% of average load 0.299657 LDB: Average compute 0.010249 is 3.4% of average load 0.299657 LDB: TIME 49126.6 LOAD: AVG 0.299657 MAX 0.322953 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49126.6 LOAD: AVG 0.299657 MAX 0.322953 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49126.6 LOAD: AVG 0.299657 MAX 0.316093 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49126.6 LDB: =============== DONE WITH MIGRATION ================ 49126.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48267500 -472.197 8.07685 119.671 8.07685 38.2111 -180.224 119.671 -180.224 -489.265 GPRESSURE: 48267500 -388.614 17.183 136.836 92.245 -176.042 -71.8757 81.0783 -117.767 -304.862 PRESSAVG: 48267500 94.798 -18.1892 56.8412 -18.1892 -74.3477 -52.2805 56.8412 -52.2805 33.5086 GPRESSAVG: 48267500 96.2143 -18.6574 56.5506 -14.9522 -74.3716 -53.8743 56.4286 -50.0105 33.5197 TIMING: 48267500 CPU: 49127.6, 0.00845858/step Wall: 49127.6, 0.00845858/step, 4.07069 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48267500 1885.3788 10280.4463 6816.4357 78.4720 -67798.0785 -590.7732 0.0000 0.0000 21814.0091 -27514.1097 308.3124 -49328.1188 -27327.9104 310.1235 -307.7501 -289.8392 310843.4475 17.9863 18.4541 PRESSURE: 48268000 219.481 -148.232 11.0413 -148.232 304.544 -275.672 11.0413 -275.672 318.592 GPRESSURE: 48268000 261.688 -44.6495 216.882 -247.091 230.943 -365.598 98.2454 -208.041 392.358 PRESSAVG: 48268000 117.914 -5.19509 8.55582 -5.19509 -68.8839 -52.8785 8.55582 -52.8785 4.68136 GPRESSAVG: 48268000 118.698 -3.13219 7.62271 -8.28464 -69.1874 -53.0614 8.22601 -50.9758 4.12407 TIMING: 48268000 CPU: 49131.8, 0.00839336/step Wall: 49131.8, 0.00839336/step, 4.03814 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48268000 1881.5549 10190.8968 6873.1908 83.7759 -68078.5828 -512.5910 0.0000 0.0000 21831.5131 -27730.2423 308.5598 -49561.7554 -27556.1776 308.3873 280.8722 294.9962 309284.4733 17.9037 17.8782 PRESSURE: 48268500 -674.695 72.4432 -288.095 72.4432 124.644 -190.533 -288.095 -190.533 360.505 GPRESSURE: 48268500 -539.046 89.4854 -373.999 66.838 86.2353 -299.129 -528.356 -263.731 263.875 PRESSAVG: 48268500 107.919 -42.8842 -20.1352 -42.8842 -83.6277 -3.59347 -20.1352 -3.59347 4.13133 GPRESSAVG: 48268500 107.809 -43.4741 -20.97 -43.5674 -83.747 -3.88028 -19.5608 -4.49768 4.45511 TIMING: 48268500 CPU: 49136, 0.00837041/step Wall: 49136, 0.00837041/step, 4.02594 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48268500 1856.8757 10351.9681 6816.7165 86.9476 -67476.4930 -828.0787 0.0000 0.0000 21921.0009 -27271.0629 309.8246 -49192.0638 -27091.9729 308.7006 -63.1821 -62.9787 310606.1213 9.4741 9.5057 LDB: ============= START OF LOAD BALANCING ============== 49139.7 LDB: ============== END OF LOAD BALANCING =============== 49139.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49139.7 LDB: ============= START OF LOAD BALANCING ============== 49140 LDB: Largest compute 1194 load 0.043747 is 14.6% of average load 0.300296 LDB: Average compute 0.010266 is 3.4% of average load 0.300296 LDB: TIME 49140 LOAD: AVG 0.300296 MAX 0.327798 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49140 LOAD: AVG 0.300296 MAX 0.327798 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49140 LOAD: AVG 0.300296 MAX 0.316441 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49140 LDB: =============== DONE WITH MIGRATION ================ 49140 Info: useSync: 1 useProxySync: 0 PRESSURE: 48269000 29.3901 -180.052 -16.9656 -180.052 -428.394 169.301 -16.9656 169.301 -174.896 GPRESSURE: 48269000 77.9578 -149.134 20.1468 -276.73 -453.866 80.243 205.55 92.7887 -131.245 PRESSAVG: 48269000 26.0224 -56.1754 -34.3275 -56.1754 -25.6695 67.419 -34.3275 67.419 12.8263 GPRESSAVG: 48269000 26.5097 -55.4267 -34.0019 -54.7664 -27.2822 65.7521 -34.8125 66.9845 12.9795 TIMING: 48269000 CPU: 49140.3, 0.00845269/step Wall: 49140.3, 0.00845269/step, 4.06434 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48269000 1895.1266 10427.8915 6885.5429 67.4537 -67621.4723 -859.1760 0.0000 0.0000 21970.5911 -27234.0425 310.5255 -49204.6335 -27076.6952 309.1044 -191.2998 -169.0512 310992.5771 4.3931 4.0690 PRESSURE: 48269500 -353.715 203.373 70.7876 203.373 -192.824 19.6226 70.7876 19.6226 -262.997 GPRESSURE: 48269500 -305.145 297.294 117.246 94.6908 -110.297 192.784 -22.1973 -176.351 -322.797 PRESSAVG: 48269500 44.0189 -12.0808 53.9283 -12.0808 -28.1183 -14.4484 53.9283 -14.4484 -10.611 GPRESSAVG: 48269500 45.8574 -13.6812 53.8982 -11.3012 -27.5046 -12.4656 50.6082 -15.3106 -11.9788 TIMING: 48269500 CPU: 49144.5, 0.00846831/step Wall: 49144.5, 0.00846831/step, 4.07067 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48269500 1925.3290 10371.7557 6850.0626 86.9093 -67675.2682 -736.7711 0.0000 0.0000 22014.4827 -27163.5000 311.1458 -49177.9827 -26988.6871 311.4113 -269.8453 -246.0795 310833.7209 1.7632 2.1247 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 -404.749 -32.8435 -29.8314 -32.8435 -323.6 -273.543 -29.8314 -273.543 447.881 GPRESSURE: 48270000 -353.718 -98.8956 -108.559 -72.9821 -219.98 -424.534 48.7855 -205.242 312.618 PRESSAVG: 48270000 164.435 -24.0827 -2.1729 -24.0827 -61.9899 69.2362 -2.1729 69.2362 -19.6309 GPRESSAVG: 48270000 164.513 -24.0768 -2.06021 -26.0919 -60.5854 68.7821 -3.02753 69.5578 -21.938 TIMING: 48270000 CPU: 49148.7, 0.00841871/step Wall: 49148.7, 0.00841872/step, 4.04566 hours remaining, 3875.628906 MB of memory 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 1877.6977 10320.6505 6829.3753 81.4123 -67802.4910 -780.4004 0.0000 0.0000 22073.2559 -27400.4998 311.9765 -49473.7557 -27235.7310 310.2570 -93.4891 -87.0267 309261.4659 27.6048 27.3298 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48270000 LDB: ============= START OF LOAD BALANCING ============== 49153.2 LDB: ============== END OF LOAD BALANCING =============== 49153.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49153.2 LDB: ============= START OF LOAD BALANCING ============== 49153.5 LDB: Largest compute 1194 load 0.043403 is 14.5% of average load 0.300023 LDB: Average compute 0.010225 is 3.4% of average load 0.300023 LDB: TIME 49153.5 LOAD: AVG 0.300023 MAX 0.329014 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49153.5 LOAD: AVG 0.300023 MAX 0.329014 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49153.5 LOAD: AVG 0.300023 MAX 0.315737 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49153.5 LDB: =============== DONE WITH MIGRATION ================ 49153.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48270500 -249.019 99.2121 158.453 99.2121 122.722 -306.256 158.453 -306.256 357.946 GPRESSURE: 48270500 -59.6598 54.3567 258.801 111.82 1.36933 -274.079 114.716 -110.216 321.815 PRESSAVG: 48270500 63.9433 9.59011 -42.7194 9.59011 -25.1895 74.9486 -42.7194 74.9486 -20.0082 GPRESSAVG: 48270500 62.7178 9.97156 -44.5089 11.0794 -26.7178 74.1492 -39.3057 74.6871 -17.7082 TIMING: 48270500 CPU: 49152.9, 0.00843693/step Wall: 49152.9, 0.00843693/step, 4.05324 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48270500 1850.6393 10254.7412 6862.8948 86.7061 -67826.8216 -654.3788 0.0000 0.0000 22008.1316 -27418.0875 311.0561 -49426.2191 -27246.5858 309.3836 77.2165 87.8414 310305.3396 6.2485 6.0972 PRESSURE: 48271000 217.909 -219.895 364.252 -219.895 -108.216 -207.025 364.252 -207.025 543.992 GPRESSURE: 48271000 114.541 -235.012 414.849 -322.721 69.9299 -307.286 269.602 126.014 654.18 PRESSAVG: 48271000 51.8525 -76.6234 26.8153 -76.6234 -78.2595 39.1483 26.8153 39.1483 -22.3477 GPRESSAVG: 48271000 52.5982 -78.5086 24.6877 -74.3462 -77.5679 38.7711 26.61 39.8232 -21.971 TIMING: 48271000 CPU: 49157.1, 0.00845658/step Wall: 49157.1, 0.00845658/step, 4.06151 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48271000 1821.9494 10447.1835 6868.8238 97.0687 -68220.4441 -534.5048 0.0000 0.0000 22014.2295 -27505.6939 311.1422 -49519.9235 -27329.6484 309.2361 217.8948 279.5503 309254.6814 -16.2516 -15.6469 PRESSURE: 48271500 311.138 263.045 -151.349 263.045 35.431 -22.7089 -151.349 -22.7089 -7.77307 GPRESSURE: 48271500 273.591 296.197 -208.178 260.349 96.5658 -97.1184 -172.074 78.2577 -17.4807 PRESSAVG: 48271500 74.6183 11.4697 2.09079 11.4697 -130.9 0.315299 2.09079 0.315299 -0.849024 GPRESSAVG: 48271500 72.9386 13.3511 3.23866 10.8318 -130.642 1.88927 1.27859 -1.37557 -1.47359 TIMING: 48271500 CPU: 49161.4, 0.00844537/step Wall: 49161.4, 0.00844537/step, 4.05495 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48271500 1838.3970 10368.2326 6851.8553 88.8032 -67879.8586 -732.3874 0.0000 0.0000 22008.4028 -27456.5551 311.0599 -49464.9579 -27282.1796 309.3210 112.9320 117.5588 310382.4359 -19.0437 -19.7256 LDB: ============= START OF LOAD BALANCING ============== 49166.7 LDB: ============== END OF LOAD BALANCING =============== 49166.7 LDB: =============== DONE WITH MIGRATION ================ 49166.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49167 LDB: Largest compute 1194 load 0.041786 is 14.0% of average load 0.298873 LDB: Average compute 0.010216 is 3.4% of average load 0.298873 LDB: TIME 49167.1 LOAD: AVG 0.298873 MAX 0.32322 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49167.1 LOAD: AVG 0.298873 MAX 0.32322 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49167.1 LOAD: AVG 0.298873 MAX 0.315149 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49167.1 LDB: =============== DONE WITH MIGRATION ================ 49167.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48272000 -2.85526 30.6506 56.1529 30.6506 -409.101 -31.6069 56.1529 -31.6069 722.138 GPRESSURE: 48272000 13.4508 0.143341 131.147 13.1717 -327.224 -96.1161 120.585 -89.3805 690.017 PRESSAVG: 48272000 40.7469 -26.7378 -10.1033 -26.7378 -74.8172 -12.8878 -10.1033 -12.8878 -28.6569 GPRESSAVG: 48272000 42.4519 -27.5962 -9.87113 -26.2207 -74.9803 -12.4744 -9.83074 -14.4524 -27.7245 TIMING: 48272000 CPU: 49165.6, 0.00846437/step Wall: 49165.6, 0.00846437/step, 4.0629 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48272000 1841.3829 10246.9815 6875.7991 76.6673 -67737.4347 -583.4375 0.0000 0.0000 22001.0003 -27279.0410 310.9553 -49280.0413 -27099.9661 310.0781 103.3938 125.4147 311394.1707 -20.9091 -20.0843 PRESSURE: 48272500 -141.153 -143.862 146.383 -143.862 212.831 70.2668 146.383 70.2668 -312.554 GPRESSURE: 48272500 -37.4359 -243.897 330.27 148.156 49.3915 -28.9566 97.3513 -164.765 -194.048 PRESSAVG: 48272500 74.3145 -13.6227 58.898 -13.6227 43.9246 -18.7036 58.898 -18.7036 25.4137 GPRESSAVG: 48272500 73.2519 -12.2422 58.9391 -13.2863 42.3106 -20.2731 58.0559 -16.317 26.3227 TIMING: 48272500 CPU: 49169.8, 0.00841646/step Wall: 49169.8, 0.00841646/step, 4.03873 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48272500 1859.2406 10315.8144 6856.2936 75.8240 -68040.7205 -445.6985 0.0000 0.0000 22037.8236 -27341.4229 311.4757 -49379.2466 -27169.1077 309.9197 -80.2922 -60.6974 310592.5689 47.8843 47.2950 PRESSURE: 48273000 253.756 -125.875 -11.0031 -125.875 -708.206 190.354 -11.0031 190.354 11.3909 GPRESSURE: 48273000 84.8319 -169.36 23.0657 -301.333 -543.984 175.163 -21.8596 201.101 59.8438 PRESSAVG: 48273000 17.3253 22.6912 39.5085 22.6912 -50.393 3.73966 39.5085 3.73966 5.13989 GPRESSAVG: 48273000 17.5817 23.5882 42.3955 24.5781 -52.2953 2.2441 38.644 4.92051 4.49606 TIMING: 48273000 CPU: 49174, 0.00841182/step Wall: 49174, 0.00841182/step, 4.03534 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48273000 1885.9874 10380.2753 6883.4972 89.3536 -67890.5307 -475.3952 0.0000 0.0000 21907.6530 -27219.1594 309.6359 -49126.8124 -27050.0588 310.3447 -147.6865 -133.1028 311350.2929 -9.3093 -10.0725 PRESSURE: 48273500 -90.9434 -35.5656 -57.9946 -35.5656 -100.309 33.9721 -57.9946 33.9721 344.473 GPRESSURE: 48273500 -39.3942 -141.612 -8.61644 -53.9823 -44.414 -6.91965 -164.61 6.21403 319.577 PRESSAVG: 48273500 103.787 -5.133 -26.4397 -5.133 -103.242 -45.6023 -26.4397 -45.6023 14.5992 GPRESSAVG: 48273500 104.939 -5.81722 -26.4476 -5.77611 -102.275 -44.7296 -25.2033 -47.5426 14.2987 TIMING: 48273500 CPU: 49178.2, 0.00842407/step Wall: 49178.2, 0.00842407/step, 4.04004 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48273500 1870.4620 10300.7969 6846.1918 81.1904 -67764.7366 -499.0232 0.0000 0.0000 22204.6440 -26960.4748 313.8335 -49165.1189 -26787.3548 310.9614 51.0736 78.5897 310720.9664 5.0483 5.6541 LDB: ============= START OF LOAD BALANCING ============== 49180.2 LDB: ============== END OF LOAD BALANCING =============== 49180.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49180.2 LDB: ============= START OF LOAD BALANCING ============== 49180.5 LDB: Largest compute 98 load 0.042893 is 14.4% of average load 0.298612 LDB: Average compute 0.010205 is 3.4% of average load 0.298612 LDB: TIME 49180.5 LOAD: AVG 0.298612 MAX 0.324643 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49180.5 LOAD: AVG 0.298612 MAX 0.324643 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49180.5 LOAD: AVG 0.298612 MAX 0.314126 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49180.5 LDB: =============== DONE WITH MIGRATION ================ 49180.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48274000 663.812 129.736 128.61 129.736 808.857 -8.12714 128.61 -8.12714 -208.177 GPRESSURE: 48274000 715.934 62.9612 93.634 156.283 935.485 22.5552 180.438 206.914 -347.479 PRESSAVG: 48274000 81.9823 5.87138 11.7073 5.87138 -35.8081 24.2504 11.7073 24.2504 -6.47501 GPRESSAVG: 48274000 82.0619 4.14928 10.6692 4.99737 -37.2462 22.6757 13.5303 23.1352 -5.41559 TIMING: 48274000 CPU: 49182.4, 0.00840429/step Wall: 49182.4, 0.00840429/step, 4.02939 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48274000 1844.4506 10342.0805 6850.2547 74.9336 -67693.5005 -467.8630 0.0000 0.0000 21955.7009 -27093.9433 310.3150 -49049.6442 -26917.6201 311.0504 421.4973 434.6467 311582.0518 13.2331 13.1334 PRESSURE: 48274500 -76.7755 -23.514 82.5029 -23.514 -159.064 -266.561 82.5029 -266.561 -232.903 GPRESSURE: 48274500 -25.6218 -42.1954 -62.7483 161.822 -177.752 -137.094 144.5 -192.005 -191.716 PRESSAVG: 48274500 58.0077 2.31731 19.6591 2.31731 -37.7082 0.696786 19.6591 0.696786 21.1781 GPRESSAVG: 48274500 58.1435 2.15875 19.5018 4.66691 -39.1154 1.89333 17.8612 1.44729 22.5663 TIMING: 48274500 CPU: 49186.6, 0.00838292/step Wall: 49186.6, 0.00838292/step, 4.01798 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48274500 1785.8794 10374.5961 6924.0248 77.5793 -67694.9656 -449.6802 0.0000 0.0000 21892.2047 -27090.3615 309.4176 -48982.5662 -26923.5797 310.2885 -156.2475 -131.6966 312644.8217 13.8259 13.8648 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 -148.574 -222.586 -52.1691 -222.586 -74.0602 -327.916 -52.1691 -327.916 998.419 GPRESSURE: 48275000 41.0331 -240.672 -67.1325 -245.41 -64.4042 -111.387 22.7974 -347.387 895.651 PRESSAVG: 48275000 13.9618 -11.2808 9.99957 -11.2808 -10.7543 -36.8662 9.99957 -36.8662 -1.46767 GPRESSAVG: 48275000 12.1065 -12.4131 10.0091 -12.4617 -10.5455 -37.6984 12.9158 -35.9439 -1.85594 TIMING: 48275000 CPU: 49190.8, 0.00844833/step Wall: 49190.8, 0.00844833/step, 4.04816 hours remaining, 3875.628906 MB of memory 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 1894.5722 10274.1395 6783.7954 85.5469 -67746.3215 -462.5779 0.0000 0.0000 21684.6484 -27486.1970 306.4841 -49170.8454 -27314.9248 308.5945 258.5947 290.7599 311325.1248 0.5800 -0.0983 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48275000 LDB: ============= START OF LOAD BALANCING ============== 49193.6 LDB: ============== END OF LOAD BALANCING =============== 49193.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49193.7 LDB: ============= START OF LOAD BALANCING ============== 49194 LDB: Largest compute 2942 load 0.042310 is 14.1% of average load 0.299326 LDB: Average compute 0.010234 is 3.4% of average load 0.299326 LDB: TIME 49194 LOAD: AVG 0.299326 MAX 0.32768 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49194 LOAD: AVG 0.299326 MAX 0.32768 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49194 LOAD: AVG 0.299326 MAX 0.315776 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49194 LDB: =============== DONE WITH MIGRATION ================ 49194 Info: useSync: 1 useProxySync: 0 PRESSURE: 48275500 -241.108 31.0873 -210.093 31.0873 756.936 -169.62 -210.093 -169.62 11.3309 GPRESSURE: 48275500 -191.15 64.4766 -74.9521 -165.886 689.037 -162.555 -111.729 -126.21 113.92 PRESSAVG: 48275500 8.94716 23.131 -14.7551 23.131 -1.00214 30.8855 -14.7551 30.8855 -12.2103 GPRESSAVG: 48275500 11.3445 21.4839 -14.9598 22.7506 0.286122 33.5798 -11.6133 27.8523 -13.0055 TIMING: 48275500 CPU: 49195, 0.00839473/step Wall: 49195, 0.00839472/step, 4.02131 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48275500 1861.9943 10234.7306 6831.1815 96.2046 -67925.0272 -596.4817 0.0000 0.0000 21802.6383 -27694.7596 308.1517 -49497.3979 -27521.5709 308.1147 175.7195 203.9358 312210.4958 -1.4218 -0.4583 PRESSURE: 48276000 -300.158 -141.018 -53.6008 -141.017 7.83389 -238.862 -53.6008 -238.862 -322.975 GPRESSURE: 48276000 -282.251 -121.125 -74.5316 -158.117 18.0626 -197.136 221.624 -17.0573 -304.095 PRESSAVG: 48276000 -51.0376 20.0156 -1.03932 20.0156 3.66958 -24.3279 -1.03932 -24.3279 -18.0543 GPRESSAVG: 48276000 -52.0276 21.9872 -0.516606 20.3991 3.79301 -26.8199 -2.82856 -21.0675 -18.0259 TIMING: 48276000 CPU: 49199.2, 0.0083815/step Wall: 49199.2, 0.0083815/step, 4.01381 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48276000 1885.9348 10393.6691 6760.2907 84.5429 -67631.5012 -749.4993 0.0000 0.0000 22026.5304 -27230.0326 311.3161 -49256.5630 -27068.7567 309.5490 -205.0999 -189.4277 311537.8097 -21.8074 -22.0868 PRESSURE: 48276500 708.19 6.79145 134.503 6.79145 379.113 -132.08 134.503 -132.08 -245.486 GPRESSURE: 48276500 383.888 106.059 265.488 130.912 576.903 -126.436 108.53 -28.2821 -114.582 PRESSAVG: 48276500 10.1783 46.2294 -52.7231 46.2294 -41.9016 -16.032 -52.7231 -16.032 15.2853 GPRESSAVG: 48276500 9.46906 44.509 -52.7752 45.9115 -41.528 -15.1199 -51.0563 -17.5336 16.0132 TIMING: 48276500 CPU: 49203.5, 0.00843976/step Wall: 49203.5, 0.00843976/step, 4.04053 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48276500 1802.9071 10333.2897 6881.4258 88.5994 -67603.1129 -746.7200 0.0000 0.0000 22030.3486 -27213.2623 311.3701 -49243.6109 -27035.7220 309.7380 280.6059 282.0698 311183.0077 -5.4793 -5.3486 LDB: ============= START OF LOAD BALANCING ============== 49207.1 LDB: ============== END OF LOAD BALANCING =============== 49207.1 LDB: =============== DONE WITH MIGRATION ================ 49207.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49207.4 LDB: Largest compute 1194 load 0.040588 is 13.6% of average load 0.299150 LDB: Average compute 0.010206 is 3.4% of average load 0.299150 LDB: TIME 49207.4 LOAD: AVG 0.29915 MAX 0.321212 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49207.4 LOAD: AVG 0.29915 MAX 0.321212 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49207.4 LOAD: AVG 0.29915 MAX 0.314788 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49207.4 LDB: =============== DONE WITH MIGRATION ================ 49207.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48277000 697.392 -52.6043 216.885 -52.6043 306.865 346.801 216.885 346.801 337.75 GPRESSURE: 48277000 628.509 -69.4896 164.919 -10.0163 313.741 354.339 49.3526 399.892 390.24 PRESSAVG: 48277000 57.6698 25.4402 9.58708 25.4402 -30.2318 16.3233 9.58708 16.3233 -26.8996 GPRESSAVG: 48277000 56.7489 26.0727 9.50613 26.0138 -29.9958 17.1589 8.86506 17.202 -26.824 TIMING: 48277000 CPU: 49207.6, 0.00836954/step Wall: 49207.6, 0.00836954/step, 4.00575 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48277000 1934.8337 10378.4000 6821.5421 81.7510 -67788.4805 -487.2187 0.0000 0.0000 21870.4691 -27188.7034 309.1104 -49059.1725 -27018.0805 311.0580 447.3358 444.1632 310726.8663 0.1795 -0.0236 PRESSURE: 48277500 399.572 -431.432 8.23081 -431.432 209.997 -45.6791 8.23081 -45.6791 -933.934 GPRESSURE: 48277500 375.065 -208.59 73.3675 -241.422 313.338 -72.1303 13.8282 -96.8023 -910.088 PRESSAVG: 48277500 -21.1496 46.6138 -9.66255 46.6138 -0.659636 66.6837 -9.66255 66.6837 8.42845 GPRESSAVG: 48277500 -22.1202 45.7529 -9.32138 45.5688 -0.418807 66.3115 -11.0188 68.3654 7.13542 TIMING: 48277500 CPU: 49211.9, 0.00848505/step Wall: 49211.9, 0.00848505/step, 4.05986 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48277500 1918.6263 10349.2974 6828.0531 89.0760 -67529.3482 -667.1001 0.0000 0.0000 21808.5335 -27202.8621 308.2350 -49011.3955 -27030.9429 311.3726 -108.1218 -73.8947 311709.3662 -4.4603 -5.1345 PRESSURE: 48278000 136.04 131.014 -106.059 131.014 -658.88 -111.679 -106.059 -111.679 552.837 GPRESSURE: 48278000 168.229 148.303 48.877 -213.61 -590.867 -38.9778 -66.8743 -210.438 525.161 PRESSAVG: 48278000 25.1591 9.13121 -55.265 9.13121 -27.1435 61.2737 -55.265 61.2737 13.4681 GPRESSAVG: 48278000 25.1627 8.76294 -56.922 8.08106 -26.9586 61.1739 -55.1991 59.1896 16.4453 TIMING: 48278000 CPU: 49216.1, 0.00843834/step Wall: 49216.1, 0.00843835/step, 4.03634 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48278000 1833.9199 10445.5312 6792.2671 84.0135 -67610.6470 -590.4709 0.0000 0.0000 21978.3431 -27067.0430 310.6350 -49045.3861 -26894.4482 311.2183 9.9989 34.1743 310641.0854 3.8279 4.8831 LDB: ============= START OF LOAD BALANCING ============== 49220.6 LDB: ============== END OF LOAD BALANCING =============== 49220.6 LDB: =============== DONE WITH MIGRATION ================ 49220.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49220.9 LDB: Largest compute 1194 load 0.043027 is 14.3% of average load 0.300362 LDB: Average compute 0.010276 is 3.4% of average load 0.300362 LDB: TIME 49220.9 LOAD: AVG 0.300362 MAX 0.326649 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49220.9 LOAD: AVG 0.300362 MAX 0.326649 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49220.9 LOAD: AVG 0.300362 MAX 0.316403 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49220.9 LDB: =============== DONE WITH MIGRATION ================ 49220.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48278500 280.616 211.372 -12.2729 211.372 -452.939 17.1427 -12.2729 17.1427 126.316 GPRESSURE: 48278500 375.606 323.026 194.396 327.647 -388.652 246.565 -147.177 -285.489 116.265 PRESSAVG: 48278500 64.646 -3.26542 8.76994 -3.26542 -5.38271 42.6345 8.76994 42.6345 -0.48718 GPRESSAVG: 48278500 65.6528 -0.705361 9.38646 -3.39802 -5.23311 44.0586 8.82204 43.6963 -1.29959 TIMING: 48278500 CPU: 49220.3, 0.00844834/step Wall: 49220.3, 0.00844834/step, 4.03995 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48278500 1866.0419 10283.1507 6857.3823 94.7517 -67763.3458 -617.8081 0.0000 0.0000 21920.5937 -27359.2336 309.8188 -49279.8273 -27179.0731 310.6364 -15.3359 34.4060 310784.5719 19.5920 19.7067 PRESSURE: 48279000 316.77 -112.461 -336.255 -112.461 2.9235 -150.693 -336.255 -150.693 -207.071 GPRESSURE: 48279000 481.081 -31.5041 -474.128 -114.417 -70.2712 33.9299 -162.528 -345.976 -221.481 PRESSAVG: 48279000 20.5927 -33.3501 -22.4358 -33.3501 10.3718 -3.19878 -22.4358 -3.19878 12.4935 GPRESSAVG: 48279000 21.5759 -33.7968 -23.2814 -32.0702 8.80786 -4.69648 -20.1652 -2.61488 14.0239 TIMING: 48279000 CPU: 49224.5, 0.00842292/step Wall: 49224.5, 0.00842292/step, 4.02662 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48279000 1865.6675 10358.1423 6805.3796 90.4168 -67732.5136 -603.2694 0.0000 0.0000 21869.2323 -27346.9445 309.0929 -49216.1768 -27182.4233 309.5898 37.5410 63.1094 310534.1733 14.4860 14.8025 PRESSURE: 48279500 475.321 -84.0997 429.776 -84.0997 -294.653 285.435 429.776 285.435 425.931 GPRESSURE: 48279500 473.107 -207.949 542.176 -72.739 -265.877 500.452 247.546 229.957 478.391 PRESSAVG: 48279500 34.8225 54.4316 -41.8957 54.4316 -72.8868 59.3891 -41.8957 59.3891 -3.48894 GPRESSAVG: 48279500 34.9207 55.9315 -39.4019 53.8139 -73.4363 59.5969 -43.3762 60.1047 -1.82508 TIMING: 48279500 CPU: 49228.8, 0.00846253/step Wall: 49228.8, 0.00846253/step, 4.04439 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48279500 1828.5833 10361.8133 6828.6510 80.2349 -67646.5658 -685.7813 0.0000 0.0000 21966.6977 -27266.3669 310.4705 -49233.0647 -27100.3823 309.9101 202.1995 228.5403 309719.7471 -13.8511 -13.4469 LDB: ============= START OF LOAD BALANCING ============== 49234.1 LDB: ============== END OF LOAD BALANCING =============== 49234.1 LDB: =============== DONE WITH MIGRATION ================ 49234.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49234.4 LDB: Largest compute 1194 load 0.045145 is 15.1% of average load 0.299036 LDB: Average compute 0.010226 is 3.4% of average load 0.299036 LDB: TIME 49234.4 LOAD: AVG 0.299036 MAX 0.321666 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49234.5 LOAD: AVG 0.299036 MAX 0.321666 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49234.5 LOAD: AVG 0.299036 MAX 0.315083 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49234.5 LDB: =============== DONE WITH MIGRATION ================ 49234.5 Info: useSync: 1 useProxySync: 0 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 -308.339 -216.061 -407.766 -216.061 -218.885 57.4926 -407.766 57.4926 -118.754 GPRESSURE: 48280000 -420.213 22.5247 -577.039 -294.723 -113.824 183.563 -457.535 -70.676 -112.957 PRESSAVG: 48280000 46.4781 18.5713 -12.8124 18.5713 -58.3652 16.0618 -12.8124 16.0618 12.0729 GPRESSAVG: 48280000 45.0373 18.2755 -12.6128 19.4921 -56.4412 16.5903 -12.9819 16.5425 13.0725 TIMING: 48280000 CPU: 49233, 0.00848632/step Wall: 49233, 0.00848633/step, 4.05458 hours remaining, 3875.628906 MB of memory 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 1863.7875 10509.7197 6790.7541 87.3093 -67630.3395 -676.5741 0.0000 0.0000 21830.2680 -27225.0750 308.5422 -49055.3431 -27052.7664 310.3169 -215.3257 -215.6646 311206.7469 0.0619 0.5562 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48280000 PRESSURE: 48280500 -353.369 -24.2138 56.4312 -24.2138 -889.792 121.666 56.4312 121.666 0.977255 GPRESSURE: 48280500 -403.64 122.45 108.127 63.7855 -830.735 85.9501 -40.3786 47.7143 65.3616 PRESSAVG: 48280500 29.9408 17.8025 -38.2692 17.8025 -18.1451 46.9524 -38.2692 46.9524 -33.4587 GPRESSAVG: 48280500 29.6816 17.141 -38.7508 21.6545 -18.1987 47.7213 -39.2945 44.7763 -33.3181 TIMING: 48280500 CPU: 49237.2, 0.00843861/step Wall: 49237.2, 0.00843861/step, 4.03061 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48280500 1886.0745 10249.3450 6874.5685 78.5501 -67727.2036 -614.8616 0.0000 0.0000 21967.3458 -27286.1813 310.4796 -49253.5272 -27112.5661 310.4384 -414.0610 -389.6710 313133.3059 -7.2210 -7.2784 PRESSURE: 48281000 463.473 389.593 13.6362 389.593 454.667 -12.2374 13.6362 -12.2374 953.841 GPRESSURE: 48281000 512.942 225.248 -69.5937 537.05 567.479 23.203 88.8219 -93.7867 830.323 PRESSAVG: 48281000 -23.9669 -28.2007 -27.6026 -28.2007 81.4484 67.5418 -27.6026 67.5418 -27.5147 GPRESSAVG: 48281000 -23.2563 -29.591 -28.4529 -29.1496 80.2913 64.7292 -27.2165 68.2942 -27.7184 TIMING: 48281000 CPU: 49241.4, 0.00843207/step Wall: 49241.4, 0.00843207/step, 4.02631 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48281000 1881.1424 10339.6938 6807.5022 80.1784 -67975.8380 -485.3219 0.0000 0.0000 21912.6455 -27439.9976 309.7065 -49352.6431 -27283.6806 309.0683 623.9937 636.9148 309866.9668 9.9889 9.7722 PRESSURE: 48281500 -33.5655 89.8638 76.4136 89.8638 -578.95 -86.1985 76.4136 -86.1985 -289.222 GPRESSURE: 48281500 55.8375 91.6936 40.1968 -99.8709 -497.723 -120.42 11.4014 -134.347 -398.659 PRESSAVG: 48281500 -10.4853 -12.9908 -2.83791 -12.9908 15.3556 -34.5178 -2.83791 -34.5178 12.6152 GPRESSAVG: 48281500 -11.2048 -12.085 -3.72953 -13.8411 15.7594 -34.0125 -2.75042 -33.7958 10.1429 TIMING: 48281500 CPU: 49245.6, 0.00840786/step Wall: 49245.6, 0.00840786/step, 4.01359 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48281500 1896.5472 10301.6104 6855.3174 91.8748 -67751.2825 -627.4109 0.0000 0.0000 21930.3101 -27303.0336 309.9562 -49233.3437 -27133.5336 309.1189 -300.5791 -280.1816 311950.1216 5.8285 4.8992 LDB: ============= START OF LOAD BALANCING ============== 49247.6 LDB: ============== END OF LOAD BALANCING =============== 49247.6 LDB: =============== DONE WITH MIGRATION ================ 49247.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49248 LDB: Largest compute 130 load 0.044312 is 14.8% of average load 0.298513 LDB: Average compute 0.010202 is 3.4% of average load 0.298513 LDB: TIME 49248 LOAD: AVG 0.298513 MAX 0.326438 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49248 LOAD: AVG 0.298513 MAX 0.326438 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49248 LOAD: AVG 0.298513 MAX 0.314649 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49248 LDB: =============== DONE WITH MIGRATION ================ 49248 Info: useSync: 1 useProxySync: 0 PRESSURE: 48282000 -830.442 -210.184 -307.4 -210.184 -250.086 23.63 -307.4 23.63 -279.597 GPRESSURE: 48282000 -790.957 -159.07 -155.563 -163.456 -136.664 -163.167 -259.789 -25.2919 -344.471 PRESSAVG: 48282000 33.2331 36.8462 -13.8898 36.8462 -1.83283 -11.1708 -13.8898 -11.1708 8.49281 GPRESSAVG: 48282000 31.2092 36.8689 -12.6985 37.8897 0.578998 -8.56642 -12.743 -12.4033 8.33046 TIMING: 48282000 CPU: 49249.9, 0.00849171/step Wall: 49249.9, 0.00849171/step, 4.05243 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48282000 1906.9953 10406.8376 6852.9722 75.1191 -67686.2631 -629.9716 0.0000 0.0000 21997.4800 -27076.8305 310.9055 -49074.3105 -26912.0085 311.0602 -453.3751 -424.0308 312723.2758 13.2977 13.3729 PRESSURE: 48282500 389.278 181.979 -251.75 181.979 -342.203 -354.728 -251.75 -354.728 227.579 GPRESSURE: 48282500 442.038 -46.9614 -415.415 186.741 -329.76 -332.889 -287.638 -278.61 191.816 PRESSAVG: 48282500 13.7162 -16.0075 10.2165 -16.0075 -27.9456 -2.6743 10.2165 -2.6743 -10.9193 GPRESSAVG: 48282500 17.0866 -15.5084 11.0436 -16.2737 -28.5005 -3.87841 8.66995 -3.33882 -10.7839 TIMING: 48282500 CPU: 49254.1, 0.00835309/step Wall: 49254.1, 0.00835309/step, 3.98512 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48282500 1873.2468 10294.0838 6821.1766 76.9481 -67997.4352 -523.9133 0.0000 0.0000 21981.5912 -27474.3020 310.6809 -49455.8932 -27291.4943 310.2761 91.5512 101.3646 310868.0063 -8.3829 -7.3993 PRESSURE: 48283000 100.899 -229.011 -37.8854 -229.011 -161.097 -54.4116 -37.8854 -54.4116 -591.454 GPRESSURE: 48283000 -21.6869 -43.5762 65.5551 -267.238 -232.34 -17.3958 -153.734 -119.021 -408.96 PRESSAVG: 48283000 71.1106 -96.3392 -1.78385 -96.3392 -86.6915 44.0242 -1.78385 44.0242 2.77024 GPRESSAVG: 48283000 69.8761 -94.9008 -1.1001 -98.3356 -84.0798 44.4923 -1.99222 41.7696 2.38111 TIMING: 48283000 CPU: 49258.3, 0.0083632/step Wall: 49258.3, 0.0083632/step, 3.98878 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48283000 1894.2874 10342.2509 6883.9578 86.4066 -67867.0125 -673.1996 0.0000 0.0000 21949.9181 -27383.3912 310.2333 -49333.3093 -27213.3370 309.5056 -217.2172 -220.9958 310336.8734 -4.2702 -3.9409 LDB: ============= START OF LOAD BALANCING ============== 49261.1 LDB: ============== END OF LOAD BALANCING =============== 49261.1 LDB: =============== DONE WITH MIGRATION ================ 49261.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49261.4 LDB: Largest compute 1400 load 0.044282 is 14.8% of average load 0.299556 LDB: Average compute 0.010243 is 3.4% of average load 0.299556 LDB: TIME 49261.4 LOAD: AVG 0.299556 MAX 0.317425 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49261.4 LOAD: AVG 0.299556 MAX 0.317425 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49261.4 LOAD: AVG 0.299556 MAX 0.315667 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49261.4 LDB: =============== DONE WITH MIGRATION ================ 49261.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48283500 569.339 -177.215 261.602 -177.215 554.035 159.157 261.602 159.157 -333.325 GPRESSURE: 48283500 538.906 -290.678 142.245 -228.248 547.909 117.343 516.538 275.641 -296.007 PRESSAVG: 48283500 27.4285 -9.58135 -39.3682 -9.58135 -3.59727 -37.5799 -39.3682 -37.5799 14.3621 GPRESSAVG: 48283500 28.5823 -10.1956 -39.1754 -9.65787 -4.64803 -36.8231 -37.1443 -36.8692 14.8116 TIMING: 48283500 CPU: 49262.4, 0.00839243/step Wall: 49262.4, 0.00839243/step, 4.00156 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48283500 1874.3272 10334.3255 6870.6168 82.1474 -67990.5785 -407.9586 0.0000 0.0000 21839.8382 -27397.2819 308.6775 -49237.1201 -27223.8394 309.1150 263.3497 263.6026 310312.4336 12.7311 12.9153 PRESSURE: 48284000 -687.155 527.844 -92.3602 527.844 -806.066 84.3388 -92.3602 84.3388 -123.241 GPRESSURE: 48284000 -603.639 559.594 -86.7635 451.24 -745.29 138.444 -138.975 5.7153 -146.386 PRESSAVG: 48284000 46.6865 -36.3024 -10.7237 -36.3024 -106.298 13.2726 -10.7237 13.2726 -29.852 GPRESSAVG: 48284000 46.4608 -35.9549 -11.1189 -35.2616 -104.577 13.6791 -11.3262 13.2487 -29.6807 TIMING: 48284000 CPU: 49266.6, 0.00840337/step Wall: 49266.6, 0.00840337/step, 4.00561 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48284000 1823.0712 10330.0610 6825.2035 80.9289 -67509.9498 -743.1660 0.0000 0.0000 21951.0920 -27242.7592 310.2499 -49193.8512 -27063.0621 309.9909 -538.8206 -498.4383 311009.1863 -29.8211 -29.2657 PRESSURE: 48284500 46.255 -99.0422 39.0996 -99.0422 12.8769 -217.843 39.0996 -217.843 182.918 GPRESSURE: 48284500 171.787 -71.4017 184.099 9.64583 -194.254 -287.12 72.3886 -309.744 336.707 PRESSAVG: 48284500 39.2649 -34.5975 30.125 -34.5975 -54.7773 16.36 30.125 16.36 14.5798 GPRESSAVG: 48284500 39.2173 -32.1372 31.045 -35.5185 -55.9645 17.0379 30.8787 17.3748 15.527 TIMING: 48284500 CPU: 49270.9, 0.00840738/step Wall: 49270.9, 0.00840738/step, 4.00635 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48284500 1857.4563 10429.8865 6879.6250 92.3965 -67720.7451 -495.3912 0.0000 0.0000 21809.7217 -27147.0504 308.2518 -48956.7721 -26977.4009 311.0703 80.6835 104.7466 311537.5132 -0.3108 -0.4067 LDB: ============= START OF LOAD BALANCING ============== 49274.5 LDB: ============== END OF LOAD BALANCING =============== 49274.5 LDB: =============== DONE WITH MIGRATION ================ 49274.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49274.8 LDB: Largest compute 2961 load 0.044489 is 14.9% of average load 0.299064 LDB: Average compute 0.010198 is 3.4% of average load 0.299064 LDB: TIME 49274.8 LOAD: AVG 0.299064 MAX 0.319751 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49274.8 LOAD: AVG 0.299064 MAX 0.319751 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49274.8 LOAD: AVG 0.299064 MAX 0.315121 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49274.8 LDB: =============== DONE WITH MIGRATION ================ 49274.8 Info: useSync: 1 useProxySync: 0 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 -288.96 -68.3938 -8.15109 -68.3938 -221.335 211.916 -8.15109 211.916 -9.39524 GPRESSURE: 48285000 -338.428 -108.468 -15.4066 60.7764 -197.67 167.501 169.382 332.736 27.5621 PRESSAVG: 48285000 22.8651 -12.283 8.02258 -12.283 -11.1363 86.6229 8.02258 86.6229 28.5264 GPRESSAVG: 48285000 23.1486 -12.9537 9.51809 -12.1991 -10.1258 87.5928 7.41305 86.9408 28.003 TIMING: 48285000 CPU: 49275.1, 0.00842781/step Wall: 49275.1, 0.00842782/step, 4.01492 hours remaining, 3875.628906 MB of memory 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 1893.5991 10245.8804 6821.3368 76.7568 -67708.5435 -479.2087 0.0000 0.0000 22110.7263 -27039.4528 312.5061 -49150.1791 -26860.6681 311.6321 -173.2302 -169.5120 312038.0189 13.4184 13.6753 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48285000 PRESSURE: 48285500 456.405 23.8541 -501.464 23.8541 163.561 -131.486 -501.464 -131.486 -367.414 GPRESSURE: 48285500 485.108 3.1024 -481.768 7.24335 144.544 -221.135 -519.365 -124.512 -324.381 PRESSAVG: 48285500 2.42789 20.5079 -19.2306 20.5079 -6.62144 55.7627 -19.2306 55.7627 -24.2488 GPRESSAVG: 48285500 2.35359 17.1198 -18.7637 21.8917 -6.66398 56.2967 -20.7123 55.1952 -23.6171 TIMING: 48285500 CPU: 49279.3, 0.00838204/step Wall: 49279.3, 0.00838204/step, 3.99195 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48285500 1912.0178 10464.4116 6851.1410 77.0590 -67699.9295 -516.7959 0.0000 0.0000 22113.7775 -26798.3186 312.5492 -48912.0961 -26625.7986 312.2221 84.1840 101.7570 311284.2268 -9.4808 -9.3092 PRESSURE: 48286000 239.488 -207.847 27.2223 -207.847 327.801 -347.803 27.2223 -347.803 552.847 GPRESSURE: 48286000 255.276 -218.611 13.1069 -200.632 435.711 -282.686 83.4108 -85.472 469.476 PRESSAVG: 48286000 43.0461 -5.4788 -24.8713 -5.4788 62.8081 14.0038 -24.8713 14.0038 25.9339 GPRESSAVG: 48286000 42.2452 -2.2456 -24.4925 -7.75055 62.0053 15.2158 -26.4466 12.2317 25.8764 TIMING: 48286000 CPU: 49283.4, 0.0083557/step Wall: 49283.4, 0.0083557/step, 3.97824 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48286000 1858.3912 10336.1445 6829.1240 82.1038 -67729.8677 -477.5465 0.0000 0.0000 22041.4473 -27060.2034 311.5269 -49101.6507 -26887.9617 312.5027 373.3785 386.8210 312504.2158 43.9294 43.3756 LDB: ============= START OF LOAD BALANCING ============== 49287.9 LDB: ============== END OF LOAD BALANCING =============== 49287.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49287.9 LDB: ============= START OF LOAD BALANCING ============== 49288.2 LDB: Largest compute 2961 load 0.041988 is 14.1% of average load 0.298565 LDB: Average compute 0.010187 is 3.4% of average load 0.298565 LDB: TIME 49288.2 LOAD: AVG 0.298565 MAX 0.319673 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49288.3 LOAD: AVG 0.298565 MAX 0.319673 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49288.3 LOAD: AVG 0.298565 MAX 0.313978 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49288.3 LDB: =============== DONE WITH MIGRATION ================ 49288.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48286500 -252.045 -49.7319 194.885 -49.7319 -171.435 -21.584 194.885 -21.584 -88.7938 GPRESSURE: 48286500 -195.469 -5.67882 253.326 -2.24837 -112.074 69.7614 136.402 116.417 -183.296 PRESSAVG: 48286500 -25.5703 21.8593 -5.62996 21.8593 32.4329 22.5572 -5.62996 22.5572 -0.549145 GPRESSAVG: 48286500 -23.976 22.0252 -6.36988 19.8204 30.5849 23.4493 -5.22176 22.2302 -0.422492 TIMING: 48286500 CPU: 49287.6, 0.00841722/step Wall: 49287.6, 0.00841722/step, 4.00636 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48286500 1864.4969 10321.3705 6912.2830 75.8354 -67562.4026 -720.7586 0.0000 0.0000 21944.3282 -27164.8471 310.1543 -49109.1754 -26989.7286 310.8137 -170.7581 -163.6128 311206.0828 2.1045 2.0621 PRESSURE: 48287000 -403.332 -77.6623 -236.698 -77.6623 -292.987 2.06591 -236.698 2.06591 42.0777 GPRESSURE: 48287000 -209.075 18.2987 -273.023 44.1743 -326.565 64.1004 -236.681 -8.84673 -116.852 PRESSAVG: 48287000 -6.08204 -8.08348 -7.78307 -8.08348 22.0776 5.92298 -7.78307 5.92298 1.9547 GPRESSAVG: 48287000 -6.79746 -8.1581 -8.65461 -7.95936 23.3563 6.1061 -7.83644 6.08639 1.472 TIMING: 48287000 CPU: 49291.9, 0.00843766/step Wall: 49291.9, 0.00843766/step, 4.01492 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48287000 1875.2505 10348.9854 6843.2972 89.9826 -67593.8174 -685.6640 0.0000 0.0000 21747.3319 -27374.6339 307.3700 -49121.9658 -27206.4660 310.8827 -218.0806 -217.4972 311334.0041 5.9834 6.0103 PRESSURE: 48287500 341.982 -227.27 203.995 -227.27 -130.939 -19.4422 203.995 -19.4422 -56.7319 GPRESSURE: 48287500 264.298 64.5468 251.429 -167.002 3.17771 158.081 162.926 -203.972 -28.0492 PRESSAVG: 48287500 28.6469 53.5262 75.2304 53.5262 -30.9915 -7.71898 75.2304 -7.71898 17.692 GPRESSAVG: 48287500 28.1413 54.8625 76.6785 51.6016 -31.0186 -7.17211 78.2369 -7.46325 16.3244 TIMING: 48287500 CPU: 49296.1, 0.00838923/step Wall: 49296.1, 0.00838923/step, 3.99071 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48287500 1842.7428 10441.3375 6842.0549 89.6695 -67819.3308 -471.6664 0.0000 0.0000 21887.4587 -27187.7337 309.3505 -49075.1924 -27020.7595 310.1274 51.4370 79.8087 311555.7021 5.1158 4.4823 LDB: ============= START OF LOAD BALANCING ============== 49301.4 LDB: ============== END OF LOAD BALANCING =============== 49301.4 LDB: =============== DONE WITH MIGRATION ================ 49301.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49301.7 LDB: Largest compute 130 load 0.044318 is 14.8% of average load 0.299427 LDB: Average compute 0.010257 is 3.4% of average load 0.299427 LDB: TIME 49301.7 LOAD: AVG 0.299427 MAX 0.32656 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49301.7 LOAD: AVG 0.299427 MAX 0.32656 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49301.7 LOAD: AVG 0.299427 MAX 0.315747 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49301.7 LDB: =============== DONE WITH MIGRATION ================ 49301.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48288000 605.221 -119.382 140.817 -119.382 851.309 286.66 140.817 286.66 -42.9378 GPRESSURE: 48288000 594.108 -114.949 46.6392 -113.32 902.477 128.331 248.979 119.446 -27.4938 PRESSAVG: 48288000 14.831 -37.9884 18.2654 -37.9884 -3.3572 -28.0203 18.2654 -28.0203 8.1205 GPRESSAVG: 48288000 15.0795 -40.3084 18.6887 -37.6225 -2.95983 -27.5849 19.2139 -27.7315 6.36795 TIMING: 48288000 CPU: 49300.3, 0.00841084/step Wall: 49300.3, 0.00841085/step, 3.99982 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48288000 1856.7427 10431.2353 6843.1453 79.7070 -67843.7641 -527.2020 0.0000 0.0000 22132.5640 -27027.5717 312.8148 -49160.1357 -26858.5381 310.9808 471.1975 489.6972 311352.3310 6.5314 6.1625 PRESSURE: 48288500 -226.639 392.401 83.9858 392.401 -59.6878 -316.936 83.9858 -316.936 140.876 GPRESSURE: 48288500 -46.4516 174.073 109.389 254.605 -55.3933 -212.991 76.8044 -434.607 6.96624 PRESSAVG: 48288500 -19.8709 14.2339 -12.1023 14.2339 64.4013 -20.3581 -12.1023 -20.3581 16.9716 GPRESSAVG: 48288500 -24.274 14.6973 -11.9491 13.0178 63.7722 -20.7102 -13.3491 -19.082 15.3401 TIMING: 48288500 CPU: 49304.4, 0.00835691/step Wall: 49304.4, 0.00835691/step, 3.97301 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48288500 1824.2299 10319.3641 6881.1581 68.4347 -67823.8763 -666.3913 0.0000 0.0000 22218.7871 -27178.2936 314.0334 -49397.0807 -27008.4853 310.5578 -48.4837 -31.6262 311110.7136 20.5007 18.2794 PRESSURE: 48289000 84.0491 -187.945 -244.964 -187.945 137.678 88.4788 -244.964 88.4788 256.244 GPRESSURE: 48289000 50.4678 -118.122 -324.371 -193.329 143.971 55.7511 -94.9819 54.8469 333.806 PRESSAVG: 48289000 50.8965 -2.48641 -39.5481 -2.48641 -19.8092 54.6735 -39.5481 54.6735 -0.0490136 GPRESSAVG: 48289000 51.1302 -4.29525 -41.1003 -3.50856 -18.3836 54.133 -39.159 57.0621 -0.396404 TIMING: 48289000 CPU: 49308.6, 0.00838178/step Wall: 49308.6, 0.00838178/step, 3.98367 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48289000 1822.8009 10414.2721 6882.6803 75.8083 -68118.4767 -540.6316 0.0000 0.0000 22073.9136 -27389.6331 311.9858 -49463.5467 -27216.9734 309.6068 159.3240 176.0816 309432.9145 10.3461 10.7834 PRESSURE: 48289500 166.839 -459.7 23.2341 -459.7 -213.696 -96.7299 23.2341 -96.7299 43.3594 GPRESSURE: 48289500 159.191 -397 -15.5027 -360.978 -308.022 -103.7 225.157 -70.2867 126.269 PRESSAVG: 48289500 1.62417 -46.3412 36.8506 -46.3412 -19.6706 16.8188 36.8506 16.8188 41.5122 GPRESSAVG: 48289500 2.59837 -43.9866 37.831 -46.7829 -21.0085 16.6002 38.5746 19.168 42.0559 TIMING: 48289500 CPU: 49312.8, 0.00841898/step Wall: 49312.8, 0.00841898/step, 4.00018 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48289500 1870.8839 10412.8495 6815.7796 70.6441 -67696.5226 -531.6977 0.0000 0.0000 21708.0885 -27349.9748 306.8153 -49058.0633 -27188.4799 309.7635 -1.1657 -7.5206 311216.5926 7.8219 7.8819 LDB: ============= START OF LOAD BALANCING ============== 49314.8 LDB: ============== END OF LOAD BALANCING =============== 49314.8 LDB: =============== DONE WITH MIGRATION ================ 49314.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49315.1 LDB: Largest compute 3088 load 0.042673 is 14.3% of average load 0.298693 LDB: Average compute 0.010219 is 3.4% of average load 0.298693 LDB: TIME 49315.2 LOAD: AVG 0.298693 MAX 0.329421 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49315.2 LOAD: AVG 0.298693 MAX 0.329421 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49315.2 LOAD: AVG 0.298693 MAX 0.314937 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49315.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49315.2 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 62.5902 57.957 103.81 57.957 55.5841 90.8216 103.81 90.8216 230.985 GPRESSURE: 48290000 232.992 -74.0291 -46.6596 -25.9053 65.207 59.6669 101.979 244.997 84.7007 PRESSAVG: 48290000 40.0966 24.9808 9.18392 24.9808 -49.4017 66.6925 9.18392 66.6925 13.9271 GPRESSAVG: 48290000 40.8305 25.2714 8.32103 25.9188 -47.2561 66.7982 9.42406 66.7722 14.5346 TIMING: 48290000 CPU: 49317.1, 0.00844372/step Wall: 49317.1, 0.00844372/step, 4.01077 hours remaining, 3875.628906 MB of memory 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 1868.7838 10386.0234 6846.6649 79.1316 -67927.4249 -433.9372 0.0000 0.0000 22165.9095 -27014.8490 313.2860 -49180.7585 -26845.7367 310.4491 116.3866 127.6333 311359.0104 1.5407 2.7030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48290000 PRESSURE: 48290500 -60.0733 -230.791 -30.0888 -230.791 254.033 483.989 -30.0888 483.989 498.095 GPRESSURE: 48290500 -24.6756 -284.685 12.7476 -115.808 249.777 613.22 -58.8827 293.15 567.104 PRESSAVG: 48290500 9.66933 -16.8971 -54.9673 -16.8971 -72.7208 36.4955 -54.9673 36.4955 -28.8688 GPRESSAVG: 48290500 9.58467 -16.7645 -54.5216 -17.7767 -71.3994 36.0022 -56.0564 36.5865 -28.6677 TIMING: 48290500 CPU: 49321.3, 0.00842201/step Wall: 49321.3, 0.00842201/step, 3.99929 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48290500 1908.7041 10486.1885 6901.8764 85.5819 -67848.7963 -402.8612 0.0000 0.0000 21687.9226 -27181.3840 306.5303 -48869.3066 -27011.6924 311.1566 230.6848 264.0686 312164.0128 -30.6401 -30.1608 PRESSURE: 48291000 -476.133 50.5164 44.5663 50.5164 191.127 40.0259 44.5663 40.0259 251.44 GPRESSURE: 48291000 -460.057 163.752 47.5241 32.7132 184.631 -60.7668 4.54933 46.9444 317.245 PRESSAVG: 48291000 -5.52748 3.0545 14.3645 3.0545 18.7889 -2.18386 14.3645 -2.18386 17.5472 GPRESSAVG: 48291000 -4.43803 4.65119 14.2577 4.28807 20.3538 -2.73456 15.1052 -1.89138 14.5669 TIMING: 48291000 CPU: 49325.5, 0.0084363/step Wall: 49325.5, 0.0084363/step, 4.0049 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48291000 1858.8258 10339.0794 6843.1094 83.5135 -67619.7117 -752.0419 0.0000 0.0000 21872.4014 -27374.8240 309.1377 -49247.2254 -27197.6501 309.6875 -11.1887 13.9399 311571.4436 10.2695 10.1609 LDB: ============= START OF LOAD BALANCING ============== 49328.3 LDB: ============== END OF LOAD BALANCING =============== 49328.3 LDB: =============== DONE WITH MIGRATION ================ 49328.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49328.7 LDB: Largest compute 140 load 0.042223 is 14.0% of average load 0.300550 LDB: Average compute 0.010214 is 3.4% of average load 0.300550 LDB: TIME 49328.7 LOAD: AVG 0.30055 MAX 0.325333 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49328.7 LOAD: AVG 0.30055 MAX 0.325333 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49328.7 LOAD: AVG 0.30055 MAX 0.316816 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49328.7 LDB: =============== DONE WITH MIGRATION ================ 49328.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48291500 -245.449 187.595 103.935 187.595 47.597 0.157412 103.935 0.157412 -226.916 GPRESSURE: 48291500 -271.424 182.216 110.466 122.518 83.4162 18.8234 -28.0067 77.1303 -144.667 PRESSAVG: 48291500 -8.85193 8.20546 -24.1521 8.20546 -27.951 27.3462 -24.1521 27.3462 5.00976 GPRESSAVG: 48291500 -8.04481 7.77506 -22.7946 6.77832 -26.2707 25.8627 -25.3097 27.2853 4.13871 TIMING: 48291500 CPU: 49329.7, 0.00845921/step Wall: 49329.7, 0.00845921/step, 4.0146 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48291500 1858.8499 10409.4496 6847.9330 93.8862 -67506.9826 -683.6006 0.0000 0.0000 22109.5116 -26870.9528 312.4889 -48980.4644 -26693.6509 310.0545 -141.5895 -110.8914 312296.4670 -10.5977 -10.0589 PRESSURE: 48292000 211.197 142.581 90.5776 142.581 -357.64 -292.534 90.5776 -292.534 239.892 GPRESSURE: 48292000 373.765 233.236 173.813 143.399 -467.796 -242.546 65.7745 -240.624 184.25 PRESSAVG: 48292000 -47.6819 -8.10838 -27.8657 -8.10838 26.7594 21.7039 -27.8657 21.7039 -29.7085 GPRESSAVG: 48292000 -48.9716 -7.94095 -27.5846 -9.5437 26.6005 20.9269 -27.0561 23.6446 -28.7894 TIMING: 48292000 CPU: 49333.9, 0.00841252/step Wall: 49333.9, 0.00841252/step, 3.99127 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48292000 1857.1999 10287.4308 6813.6756 85.7729 -67511.2284 -757.3042 0.0000 0.0000 21984.1991 -27240.2543 310.7178 -49224.4534 -27066.3887 311.2288 31.1496 30.0729 311642.9282 -16.8770 -17.0535 PRESSURE: 48292500 44.9495 48.1132 -170.881 48.1132 590.682 -534.684 -170.881 -534.684 586.146 GPRESSURE: 48292500 263.708 48.5379 -173.299 2.01864 365.445 -482.524 -47.8154 -423.833 581.79 PRESSAVG: 48292500 -31.4992 74.289 3.66544 74.289 48.6681 5.0875 3.66544 5.0875 5.12958 GPRESSAVG: 48292500 -32.5362 72.7684 3.26765 73.9512 51.9584 5.71916 -0.0791969 3.89454 5.21496 TIMING: 48292500 CPU: 49338.1, 0.00840787/step Wall: 49338.1, 0.00840787/step, 3.9879 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48292500 1851.2042 10379.1978 6824.9920 82.2010 -67464.4440 -692.7060 0.0000 0.0000 21876.8677 -27142.6873 309.2008 -49019.5551 -26971.4156 310.2954 407.2595 403.6477 310849.4273 7.4328 8.2124 LDB: ============= START OF LOAD BALANCING ============== 49341.8 LDB: ============== END OF LOAD BALANCING =============== 49341.8 LDB: =============== DONE WITH MIGRATION ================ 49341.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49342.1 LDB: Largest compute 140 load 0.044235 is 14.8% of average load 0.299470 LDB: Average compute 0.010201 is 3.4% of average load 0.299470 LDB: TIME 49342.1 LOAD: AVG 0.29947 MAX 0.320159 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49342.1 LOAD: AVG 0.29947 MAX 0.320159 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49342.1 LOAD: AVG 0.29947 MAX 0.3158 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49342.1 LDB: =============== DONE WITH MIGRATION ================ 49342.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48293000 330.074 29.0938 -233.101 29.0938 136.84 485.355 -233.101 485.355 -232.672 GPRESSURE: 48293000 440.187 83.8586 -169.098 -97.8855 143.981 336.274 -270.465 333.585 -237.666 PRESSAVG: 48293000 -8.21324 74.9668 25.8682 74.9668 9.09544 76.8406 25.8682 76.8406 23.291 GPRESSAVG: 48293000 -7.52094 74.6807 23.8085 74.7351 7.77004 74.823 26.2307 79.3774 23.6083 TIMING: 48293000 CPU: 49342.4, 0.00845526/step Wall: 49342.4, 0.00845526/step, 4.0092 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48293000 1884.3061 10377.6332 6866.6785 90.7880 -67655.6944 -654.9299 0.0000 0.0000 21842.1395 -27249.0790 308.7100 -49091.2185 -27080.3186 310.0073 78.0808 115.5004 311381.3964 8.0577 7.9525 PRESSURE: 48293500 548.805 -2.53071 96.105 -2.53071 195.941 129.066 96.105 129.066 40.9143 GPRESSURE: 48293500 378.093 115.652 130.196 -96.6216 228.87 -48.4974 121.622 1.8519 222.339 PRESSAVG: 48293500 6.08731 57.8954 5.25034 57.8954 -99.9335 8.51818 5.25034 8.51818 10.6689 GPRESSAVG: 48293500 6.566 55.7785 4.80567 59.0159 -100.369 8.25852 3.76137 7.94611 9.86206 TIMING: 48293500 CPU: 49346.6, 0.00847535/step Wall: 49346.6, 0.00847535/step, 4.01755 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48293500 1921.0615 10434.6578 6835.7656 71.6254 -67827.4980 -656.1639 0.0000 0.0000 21914.8769 -27305.6748 309.7380 -49220.5517 -27133.4057 310.1615 261.8867 276.4339 310644.1064 -27.7258 -27.9802 PRESSURE: 48294000 9.54349 -130.699 -348.609 -130.699 -211.017 -421.517 -348.609 -421.517 -58.4587 GPRESSURE: 48294000 -37.1636 0.136804 -299.231 -17.3825 -241.166 -451.045 -395.718 -333.55 71.7564 PRESSAVG: 48294000 51.601 70.1076 36.1462 70.1076 -35.3811 -23.5861 36.1462 -23.5861 -8.52851 GPRESSAVG: 48294000 50.2915 68.8734 36.6 72.3786 -36.8673 -22.1638 36.5146 -21.9495 -8.81183 TIMING: 48294000 CPU: 49350.8, 0.00842293/step Wall: 49350.8, 0.00842293/step, 3.99153 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48294000 1881.8616 10300.2369 6874.5691 93.0560 -68116.6098 -355.6797 0.0000 0.0000 21798.9059 -27523.6600 308.0989 -49322.5659 -27349.3232 309.3023 -86.6442 -68.8578 311540.6486 2.5638 1.5374 LDB: ============= START OF LOAD BALANCING ============== 49355.3 LDB: ============== END OF LOAD BALANCING =============== 49355.3 LDB: =============== DONE WITH MIGRATION ================ 49355.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49355.6 LDB: Largest compute 140 load 0.042350 is 14.1% of average load 0.299548 LDB: Average compute 0.010217 is 3.4% of average load 0.299548 LDB: TIME 49355.6 LOAD: AVG 0.299548 MAX 0.325418 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49355.7 LOAD: AVG 0.299548 MAX 0.325418 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49355.7 LOAD: AVG 0.299548 MAX 0.315542 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49355.7 LDB: =============== DONE WITH MIGRATION ================ 49355.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48294500 318.32 215.565 -89.4106 215.565 -135.714 181.925 -89.4106 181.925 38.5765 GPRESSURE: 48294500 334.054 255.933 60.1669 81.3873 -94.2621 386.338 2.25726 64.477 47.2096 PRESSAVG: 48294500 63.5299 -18.2278 14.6367 -18.2278 -103.347 -2.18105 14.6367 -2.18105 -19.4439 GPRESSAVG: 48294500 64.7521 -18.4811 14.4618 -19.0951 -103.799 -3.29899 14.8769 -3.28963 -20.7615 TIMING: 48294500 CPU: 49355, 0.00845665/step Wall: 49355, 0.00845665/step, 4.00634 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48294500 1847.6662 10457.1550 6920.2990 87.5714 -67984.7699 -420.4410 0.0000 0.0000 22021.0481 -27071.4711 311.2386 -49092.5192 -26902.5260 310.4238 73.7275 95.6671 312009.9848 -19.7536 -19.9361 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 -797.44 -767.018 -190.918 -767.018 -833.792 355.244 -190.918 355.244 65.654 GPRESSURE: 48295000 -705.701 -512.663 -167.391 -538.565 -717.038 464.831 -224.697 252.186 -148.198 PRESSAVG: 48295000 57.2729 39.2008 -4.3443 39.2008 -51.2819 -37.803 -4.3443 -37.803 -15.8994 GPRESSAVG: 48295000 57.6024 40.7739 -5.24452 40.5348 -50.2053 -38.2435 -4.23903 -37.2527 -14.81 TIMING: 48295000 CPU: 49359.4, 0.00867351/step Wall: 49359.4, 0.00867351/step, 4.10787 hours remaining, 3875.628906 MB of memory 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 1946.5022 10399.8863 6886.7669 72.3945 -67710.6077 -627.4429 0.0000 0.0000 21907.7389 -27124.7618 309.6371 -49032.5007 -26955.4273 310.9967 -521.8594 -523.6458 312914.9120 -3.3028 -2.4709 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48295000 PRESSURE: 48295500 377.142 54.5889 -2.72331 54.5889 201.149 -596.689 -2.72331 -596.689 -35.3252 GPRESSURE: 48295500 420.515 23.4641 70.7781 69.3232 127.868 -559.865 67.361 -499.34 95.0387 PRESSAVG: 48295500 49.9103 -13.1267 31.4292 -13.1267 -82.8872 24.7794 31.4292 24.7794 -43.6338 GPRESSAVG: 48295500 49.5589 -14.746 32.0388 -11.6601 -80.9692 24.819 29.8116 26.788 -45.1259 TIMING: 48295500 CPU: 49363.6, 0.00837057/step Wall: 49363.6, 0.00837057/step, 3.96323 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48295500 1841.0787 10365.6058 6921.5200 84.5039 -68248.8040 -296.2131 0.0000 0.0000 22179.9082 -27152.4005 313.4839 -49332.3087 -26983.8360 310.2942 180.9888 214.4740 311729.8238 -25.5369 -25.5121 LDB: ============= START OF LOAD BALANCING ============== 49368.9 LDB: ============== END OF LOAD BALANCING =============== 49368.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49368.9 LDB: ============= START OF LOAD BALANCING ============== 49369.2 LDB: Largest compute 140 load 0.041735 is 13.9% of average load 0.299404 LDB: Average compute 0.010216 is 3.4% of average load 0.299404 LDB: TIME 49369.2 LOAD: AVG 0.299404 MAX 0.325233 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49369.2 LOAD: AVG 0.299404 MAX 0.325233 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49369.2 LOAD: AVG 0.299404 MAX 0.315471 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49369.2 LDB: =============== DONE WITH MIGRATION ================ 49369.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48296000 -480.017 -229.151 212.082 -229.151 -165.865 -72.7163 212.082 -72.7163 486.749 GPRESSURE: 48296000 -391.255 -164.375 180.793 -73.9756 -239.765 -127.554 288.807 -138.629 482.522 PRESSAVG: 48296000 1.26767 57.1483 39.1815 57.1483 -67.4312 -26.3726 39.1815 -26.3726 0.390688 GPRESSAVG: 48296000 2.30672 58.729 38.9757 57.9616 -67.813 -24.8005 39.9662 -25.9725 -0.349418 TIMING: 48296000 CPU: 49367.7, 0.0083711/step Wall: 49367.7, 0.0083711/step, 3.96232 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48296000 1929.4524 10374.5559 6892.9427 85.9428 -68087.3296 -387.9051 0.0000 0.0000 22068.8939 -27123.4471 311.9149 -49192.3410 -26954.1142 310.9835 -53.0444 -49.4994 310089.3147 -21.9243 -21.9519 PRESSURE: 48296500 450.121 -123.573 156.847 -123.573 -389.438 -435.653 156.847 -435.653 519.646 GPRESSURE: 48296500 479.279 -175.13 245.327 -166.14 -306.336 -462.084 87.6004 -272.725 418.877 PRESSAVG: 48296500 55.9123 -14.0408 13.4391 -14.0408 -22.3477 -59.419 13.4391 -59.419 1.15589 GPRESSAVG: 48296500 54.4214 -13.968 12.3372 -14.6675 -20.8354 -59.0529 13.6794 -58.1419 2.01734 TIMING: 48296500 CPU: 49371.9, 0.00840124/step Wall: 49371.9, 0.00840124/step, 3.97542 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48296500 1916.3033 10368.9645 6852.0372 86.6930 -67688.1566 -501.1439 0.0000 0.0000 21909.5161 -27055.7865 309.6623 -48965.3026 -26887.8607 310.6824 193.4432 197.2732 312699.0866 11.5735 11.8678 PRESSURE: 48297000 -13.8736 -269.442 -52.9056 -269.442 130.062 177.493 -52.9056 177.493 31.0232 GPRESSURE: 48297000 38.4599 -271.368 -145.838 -213.515 63.0901 18.5743 24.6268 210.867 26.2628 PRESSAVG: 48297000 2.66715 -8.43275 10.547 -8.43275 15.8175 -38.154 10.547 -38.154 4.04108 GPRESSAVG: 48297000 2.63509 -10.6961 10.2039 -6.87901 14.9502 -37.9919 9.83544 -38.7655 2.74655 TIMING: 48297000 CPU: 49376.2, 0.0084099/step Wall: 49376.2, 0.0084099/step, 3.97835 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48297000 1853.5001 10500.3678 6840.2750 83.0744 -67816.1453 -591.1740 0.0000 0.0000 21985.6821 -27144.4200 310.7388 -49130.1021 -26972.5882 310.5031 49.0704 42.6042 313464.3668 7.5086 6.7773 PRESSURE: 48297500 461.157 325.962 -26.8328 325.962 315.404 -156.072 -26.8328 -156.072 -1.79665 GPRESSURE: 48297500 643.155 252.84 -44.7459 99.8593 209.825 -221.617 32.2971 -234.078 -51.8452 PRESSAVG: 48297500 24.4916 -26.8875 6.59035 -26.8875 -36.0704 -7.78754 6.59035 -7.78754 9.17222 GPRESSAVG: 48297500 23.0286 -29.2463 5.10578 -27.7722 -34.8881 -7.6751 6.81179 -7.72278 9.08939 TIMING: 48297500 CPU: 49380.3, 0.00838428/step Wall: 49380.3, 0.00838428/step, 3.96507 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48297500 1903.8427 10432.0746 6847.0238 87.4611 -67889.8031 -577.3318 0.0000 0.0000 21862.0520 -27334.6806 308.9914 -49196.7327 -27166.0115 310.2675 258.2547 267.0447 312114.9436 -0.8022 -0.9234 LDB: ============= START OF LOAD BALANCING ============== 49382.3 LDB: ============== END OF LOAD BALANCING =============== 49382.3 LDB: =============== DONE WITH MIGRATION ================ 49382.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49382.7 LDB: Largest compute 1458 load 0.044241 is 14.8% of average load 0.299628 LDB: Average compute 0.010210 is 3.4% of average load 0.299628 LDB: TIME 49382.7 LOAD: AVG 0.299628 MAX 0.326437 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49382.7 LOAD: AVG 0.299628 MAX 0.326437 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49382.7 LOAD: AVG 0.299628 MAX 0.315409 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49382.7 LDB: =============== DONE WITH MIGRATION ================ 49382.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48298000 340.777 239.471 4.10889 239.471 -287.74 -61.1511 4.10889 -61.1511 -211.795 GPRESSURE: 48298000 311.048 329.522 63.3229 234.166 -213.988 104.242 -19.3431 -215.022 -184.091 PRESSAVG: 48298000 59.154 16.6349 17.5683 16.6349 -33.4182 21.891 17.5683 21.891 -3.30568 GPRESSAVG: 48298000 59.1186 17.9549 19.5107 16.4942 -33.43 21.9493 17.7967 19.4411 -1.65878 TIMING: 48298000 CPU: 49384.5, 0.00838512/step Wall: 49384.5, 0.00838512/step, 3.9643 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48298000 1928.4129 10505.5880 6840.6370 75.0718 -67645.2027 -581.2074 0.0000 0.0000 21929.5442 -26947.1561 309.9453 -48876.7003 -26781.1958 310.1441 -52.9198 -29.0106 312988.2634 7.4767 8.0099 PRESSURE: 48298500 661.411 52.2641 -24.0508 52.2641 93.3722 -408.582 -24.0508 -408.582 277.147 GPRESSURE: 48298500 662.805 167.923 25.8568 138.102 104.499 -457.645 4.34988 -488.503 337.428 PRESSAVG: 48298500 38.7701 -45.2067 -49.8125 -45.2067 -13.468 -14.8005 -49.8125 -14.8005 4.22812 GPRESSAVG: 48298500 40.1284 -45.9447 -49.529 -47.8776 -14.684 -14.567 -50.2507 -13.1807 5.53662 TIMING: 48298500 CPU: 49388.7, 0.00840258/step Wall: 49388.7, 0.00840258/step, 3.97138 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48298500 1893.0009 10395.9366 6793.1615 87.3295 -67663.4201 -587.5018 0.0000 0.0000 22029.7456 -27051.7478 311.3615 -49081.4934 -26876.1670 311.3375 343.9765 368.2437 311415.4912 9.8434 10.3270 PRESSURE: 48299000 427.97 104.45 220.305 104.45 141.758 36.4736 220.305 36.4736 109.647 GPRESSURE: 48299000 296.484 152.917 111.849 -67.047 313.81 35.7581 102.977 -41.839 94.2911 PRESSAVG: 48299000 -17.8089 -35.7715 -22.143 -35.7715 -49.1222 -91.6852 -22.143 -91.6852 -3.60163 GPRESSAVG: 48299000 -16.1893 -34.2792 -21.0091 -38.0932 -48.0701 -93.4446 -23.0011 -93.1062 -3.96612 TIMING: 48299000 CPU: 49392.9, 0.00837238/step Wall: 49392.9, 0.00837238/step, 3.95595 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48299000 1836.3645 10376.9043 6844.0281 83.8789 -67367.7635 -688.8673 0.0000 0.0000 21884.7010 -27030.7540 309.3115 -48915.4550 -26852.0360 311.2843 226.4586 234.8617 311495.8523 -23.5109 -22.7418 LDB: ============= START OF LOAD BALANCING ============== 49395.7 LDB: ============== END OF LOAD BALANCING =============== 49395.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49395.7 LDB: ============= START OF LOAD BALANCING ============== 49396.1 LDB: Largest compute 3236 load 0.043817 is 14.6% of average load 0.299115 LDB: Average compute 0.010204 is 3.4% of average load 0.299115 LDB: TIME 49396.1 LOAD: AVG 0.299115 MAX 0.325068 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49396.1 LOAD: AVG 0.299115 MAX 0.325068 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49396.1 LOAD: AVG 0.299115 MAX 0.315097 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49396.1 LDB: =============== DONE WITH MIGRATION ================ 49396.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48299500 47.4745 147.953 288.193 147.953 -351.922 -10.0884 288.193 -10.0884 541.149 GPRESSURE: 48299500 243.027 57.4325 219.171 316.48 -385.063 -94.6279 76.379 -176.451 429.581 PRESSAVG: 48299500 47.3209 38.3434 -50.0651 38.3434 -76.6343 31.2567 -50.0651 31.2567 -0.3887 GPRESSAVG: 48299500 46.4359 37.3905 -48.2603 39.7662 -75.6495 30.0372 -50.8149 31.3179 0.218133 TIMING: 48299500 CPU: 49397.1, 0.00840589/step Wall: 49397.1, 0.00840589/step, 3.97061 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48299500 1873.2510 10323.3368 6897.1678 81.7655 -67844.2196 -477.8499 0.0000 0.0000 21984.6567 -27161.8916 310.7243 -49146.5483 -27002.5992 310.8728 78.9005 95.8481 313080.3202 -9.9007 -9.6651 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 166.608 104.526 40.8528 104.526 70.0735 45.7569 40.8528 45.7569 -130.864 GPRESSURE: 48300000 198.586 95.0055 85.6894 7.13495 142.689 35.1718 -80.7969 -202.411 -178.557 PRESSAVG: 48300000 61.4433 12.8789 17.4683 12.8789 -67.0611 -14.2513 17.4683 -14.2513 1.11513 GPRESSAVG: 48300000 61.7027 14.5389 17.5726 12.8713 -66.675 -15.4668 15.9984 -14.4021 1.56013 TIMING: 48300000 CPU: 49401.3, 0.00840298/step Wall: 49401.3, 0.00840298/step, 3.96807 hours remaining, 3875.628906 MB of memory 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 1821.4813 10344.4687 6863.3433 82.4913 -68044.1622 -477.3535 0.0000 0.0000 22065.7231 -27344.0080 311.8700 -49409.7311 -27162.4266 310.3538 35.2728 54.2393 312043.6041 -1.5009 -1.1374 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48300000 PRESSURE: 48300500 590.441 -105.996 351.885 -105.996 82.1162 3.22164 351.885 3.22164 474.051 GPRESSURE: 48300500 667.699 -132.054 426.066 -52.0629 139.171 59.9785 358.284 107.756 394.852 PRESSAVG: 48300500 93.1624 50.6106 -19.2065 50.6106 -102.844 -11.1966 -19.2065 -11.1966 25.0924 GPRESSAVG: 48300500 92.8269 48.875 -19.3904 51.9346 -102.994 -10.0309 -19.622 -13.7708 26.7299 TIMING: 48300500 CPU: 49405.5, 0.00837447/step Wall: 49405.5, 0.00837448/step, 3.95345 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48300500 1845.0163 10318.1172 6840.6369 91.6962 -67807.7247 -466.7242 0.0000 0.0000 21931.9346 -27247.0477 309.9791 -49178.9823 -27067.9293 309.7245 382.2025 400.5742 311937.2937 5.1368 5.5211 LDB: ============= START OF LOAD BALANCING ============== 49409.2 LDB: ============== END OF LOAD BALANCING =============== 49409.2 LDB: =============== DONE WITH MIGRATION ================ 49409.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49409.5 LDB: Largest compute 3033 load 0.041983 is 14.1% of average load 0.297885 LDB: Average compute 0.010183 is 3.4% of average load 0.297885 LDB: TIME 49409.5 LOAD: AVG 0.297885 MAX 0.317995 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49409.5 LOAD: AVG 0.297885 MAX 0.317995 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49409.5 LOAD: AVG 0.297885 MAX 0.313892 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49409.5 LDB: =============== DONE WITH MIGRATION ================ 49409.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48301000 -82.1017 -393.17 -131.479 -393.17 404.6 -187.809 -131.479 -187.809 429.903 GPRESSURE: 48301000 136.284 -484.448 -168.344 -301.588 194.48 -220.05 -26.651 -105.204 513.788 PRESSAVG: 48301000 100.878 32.8648 -48.8342 32.8648 -85.626 14.6897 -48.8342 14.6897 -3.19051 GPRESSAVG: 48301000 98.9158 34.3429 -51.1327 31.9885 -87.2723 15.7209 -47.8221 16.9027 -2.74636 TIMING: 48301000 CPU: 49409.8, 0.00847412/step Wall: 49409.8, 0.00847412/step, 3.99931 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48301000 1839.2347 10302.2295 6848.0576 85.9258 -67983.1952 -314.5327 0.0000 0.0000 21879.3122 -27342.9681 309.2354 -49222.2803 -27179.1378 310.3216 250.8004 281.5174 312622.5571 4.0206 2.9657 PRESSURE: 48301500 -490.226 -230.134 -127.614 -230.134 -380.938 250.808 -127.614 250.808 -757.225 GPRESSURE: 48301500 -402.516 -336.973 -122.906 -164.934 -617.868 208.23 -71.8488 318.28 -553.503 PRESSAVG: 48301500 18.7743 32.1146 -49.6718 32.1146 -66.3873 -10.2474 -49.6718 -10.2474 0.342755 GPRESSAVG: 48301500 18.9043 32.6963 -50.7339 30.48 -68.1967 -9.30623 -48.8025 -12.0047 -0.0746648 TIMING: 48301500 CPU: 49414, 0.00847114/step Wall: 49414, 0.00847115/step, 3.99673 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48301500 1851.5398 10290.4542 6815.2587 73.0919 -67602.4729 -697.1643 0.0000 0.0000 21816.8459 -27452.4467 308.3525 -49269.2926 -27280.2382 309.0682 -542.7967 -524.6287 311884.2995 -15.7567 -16.4557 PRESSURE: 48302000 47.4877 163.537 216.35 163.537 61.2789 190.135 216.35 190.135 638.355 GPRESSURE: 48302000 171.165 105.075 197.844 134.07 138.519 143.16 50.7068 84.9199 546.455 PRESSAVG: 48302000 91.797 -18.8682 -21.035 -18.8682 -93.5741 -6.58875 -21.035 -6.58875 1.26707 GPRESSAVG: 48302000 90.9367 -18.6165 -19.6016 -19.4982 -92.1545 -7.94883 -21.8275 -7.06275 0.30583 TIMING: 48302000 CPU: 49418.2, 0.00841105/step Wall: 49418.2, 0.00841105/step, 3.96721 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48302000 1859.5843 10329.3726 6830.3483 77.2607 -67809.6905 -467.1306 0.0000 0.0000 22144.5668 -27035.6884 312.9844 -49180.2552 -26863.1545 309.8382 249.0405 285.3795 312731.1313 -0.1700 -0.3040 LDB: ============= START OF LOAD BALANCING ============== 49422.7 LDB: ============== END OF LOAD BALANCING =============== 49422.7 LDB: =============== DONE WITH MIGRATION ================ 49422.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49423 LDB: Largest compute 1400 load 0.043674 is 14.6% of average load 0.299864 LDB: Average compute 0.010237 is 3.4% of average load 0.299864 LDB: TIME 49423 LOAD: AVG 0.299864 MAX 0.325484 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49423 LOAD: AVG 0.299864 MAX 0.325484 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49423 LOAD: AVG 0.299864 MAX 0.316149 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49423 LDB: =============== DONE WITH MIGRATION ================ 49423 Info: useSync: 1 useProxySync: 0 PRESSURE: 48302500 449.354 218.826 -154.579 218.826 -363.306 43.1092 -154.579 43.1092 -159.983 GPRESSURE: 48302500 460.884 192.523 -182.403 161.813 -420.527 8.61943 -8.91645 -57.9289 -59.102 PRESSAVG: 48302500 47.4336 -10.9765 -47.0992 -10.9765 -53.9551 43.8503 -47.0992 43.8503 9.57538 GPRESSAVG: 48302500 46.183 -11.2943 -46.2393 -9.89857 -53.1997 42.405 -46.4871 41.7635 9.87664 TIMING: 48302500 CPU: 49422.4, 0.00842587/step Wall: 49422.4, 0.00842587/step, 3.97303 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48302500 1890.6611 10298.0012 6863.7521 83.3170 -67904.4939 -554.1614 0.0000 0.0000 22012.8832 -27310.0406 311.1232 -49322.9238 -27142.3590 310.6300 -24.6448 -6.2486 311231.8568 1.0180 0.9533 PRESSURE: 48303000 -16.3339 596.255 200.421 596.255 -357.613 284.74 200.421 284.74 -224.064 GPRESSURE: 48303000 155.671 683.674 125.637 473.472 -587.219 288.795 338.483 102.142 -96.628 PRESSAVG: 48303000 52.063 -0.56852 31.6187 -0.56852 -65.4356 -10.4022 31.6187 -10.4022 0.262063 GPRESSAVG: 48303000 55.305 0.0254391 31.8633 -0.203093 -64.8054 -11.4453 32.0189 -9.79651 -0.468259 TIMING: 48303000 CPU: 49426.6, 0.00843115/step Wall: 49426.6, 0.00843115/step, 3.97435 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48303000 1880.9637 10464.3752 6859.6057 86.7266 -67729.9612 -622.0114 0.0000 0.0000 21936.7447 -27123.5567 310.0471 -49060.3014 -26953.5375 310.5064 -199.3370 -176.0584 311234.4259 -4.3702 -3.3229 PRESSURE: 48303500 -387.72 -158.088 91.7417 -158.088 165.959 -210.538 91.7417 -210.538 296.424 GPRESSURE: 48303500 -191.647 -262.686 140.798 -36.4874 -36.9003 -223.491 116.74 -241.444 363.582 PRESSAVG: 48303500 30.5624 -9.59998 -13.8163 -9.59998 -53.8577 -13.2128 -13.8163 -13.2128 -5.57853 GPRESSAVG: 48303500 30.5482 -9.11638 -12.9273 -9.62651 -54.769 -13.3682 -15.2345 -14.3219 -4.18178 TIMING: 48303500 CPU: 49430.8, 0.00838793/step Wall: 49430.8, 0.00838793/step, 3.95281 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48303500 1896.9920 10339.9968 6852.1115 81.7877 -68000.6508 -472.3734 0.0000 0.0000 21993.4486 -27308.6876 310.8485 -49302.1362 -27141.4706 311.2796 24.8875 45.0115 312386.6467 -9.6246 -9.4675 LDB: ============= START OF LOAD BALANCING ============== 49436.1 LDB: ============== END OF LOAD BALANCING =============== 49436.1 LDB: =============== DONE WITH MIGRATION ================ 49436.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49436.5 LDB: Largest compute 1136 load 0.040545 is 13.5% of average load 0.300420 LDB: Average compute 0.010270 is 3.4% of average load 0.300420 LDB: TIME 49436.5 LOAD: AVG 0.30042 MAX 0.321747 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49436.5 LOAD: AVG 0.30042 MAX 0.321747 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49436.5 LOAD: AVG 0.30042 MAX 0.31689 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49436.5 LDB: =============== DONE WITH MIGRATION ================ 49436.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48304000 -731.592 -519.354 -344.515 -519.354 -532.006 28.7589 -344.515 28.7589 296.504 GPRESSURE: 48304000 -564.015 -435.366 -428.292 -446.374 -550.614 6.52622 -244.764 -23.9352 137.379 PRESSAVG: 48304000 39.878 -15.3725 -13.8702 -15.3725 -47.8801 -2.37325 -13.8702 -2.37325 -5.18054 GPRESSAVG: 48304000 37.8315 -15.3968 -14.2498 -15.8819 -46.4479 -1.23651 -11.3674 -2.22422 -6.56387 TIMING: 48304000 CPU: 49435, 0.00845672/step Wall: 49435, 0.00845672/step, 3.98406 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48304000 1854.6848 10331.4240 6862.7050 79.7157 -67701.5363 -781.7000 0.0000 0.0000 21896.8794 -27457.8274 309.4837 -49354.7068 -27285.9687 309.8588 -322.3647 -325.7498 310707.1531 -4.3942 -5.0601 PRESSURE: 48304500 -155.333 -306.466 50.8365 -306.466 -161.383 121.085 50.8365 121.085 164.102 GPRESSURE: 48304500 -171.318 -190.028 91.7487 -252.648 -234.709 156.126 -6.81219 -9.60999 326.194 PRESSAVG: 48304500 94.7235 17.2786 -26.8175 17.2786 -57.8017 20.6326 -26.8175 20.6326 -2.28432 GPRESSAVG: 48304500 95.6227 15.3019 -25.1383 18.6145 -58.1927 21.1317 -26.9462 20.2605 -0.715329 TIMING: 48304500 CPU: 49439.3, 0.0084763/step Wall: 49439.3, 0.0084763/step, 3.9921 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48304500 1837.4973 10365.1002 6847.2506 86.9775 -67438.1190 -776.6097 0.0000 0.0000 21914.3001 -27163.6031 309.7299 -49077.9031 -26987.6810 310.4268 -50.8713 -26.6109 312267.2875 11.5458 12.2382 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 -318.036 -124.074 197.277 -124.074 95.0687 -213.962 197.277 -213.962 -290.228 GPRESSURE: 48305000 -381.015 38.7088 247.579 -177.747 124.448 -434.775 186.306 -309.487 -263.772 PRESSAVG: 48305000 31.8181 -31.1771 -32.1775 -31.1771 -45.7633 37.7307 -32.1775 37.7307 -1.46632 GPRESSAVG: 48305000 33.7156 -32.4457 -33.6316 -32.9679 -46.9587 36.0624 -30.7088 39.6133 -2.41856 TIMING: 48305000 CPU: 49443.5, 0.0084432/step Wall: 49443.5, 0.0084432/step, 3.97534 hours remaining, 3875.628906 MB of memory 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 1813.8210 10384.3135 6885.2654 80.7593 -67816.6279 -546.5768 0.0000 0.0000 21929.1989 -27269.8466 309.9405 -49199.0456 -27094.4186 310.5343 -171.0651 -173.4466 312416.2195 -5.1372 -5.2205 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48305000 PRESSURE: 48305500 -258.327 114.511 -32.5128 114.511 4.19679 72.8169 -32.5128 72.8169 -142.542 GPRESSURE: 48305500 -241.853 177.797 40.0659 15.023 -77.7867 45.352 -255.832 123.274 -34.5774 PRESSAVG: 48305500 2.71372 23.2486 -35.2695 23.2486 22.0477 29.623 -35.2695 29.623 -20.9332 GPRESSAVG: 48305500 1.28562 24.9464 -35.4177 23.697 23.6595 30.9172 -36.2014 28.9799 -21.1687 TIMING: 48305500 CPU: 49447.7, 0.00846542/step Wall: 49447.7, 0.00846542/step, 3.98462 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48305500 1920.1959 10439.2932 6854.6662 81.2484 -67947.7953 -278.4207 0.0000 0.0000 21810.9731 -27119.8392 308.2695 -48930.8123 -26948.8576 311.1399 -132.2241 -118.0723 312952.2699 1.2761 1.2588 LDB: ============= START OF LOAD BALANCING ============== 49449.7 LDB: ============== END OF LOAD BALANCING =============== 49449.7 LDB: =============== DONE WITH MIGRATION ================ 49449.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49450.1 LDB: Largest compute 2942 load 0.044639 is 14.9% of average load 0.299653 LDB: Average compute 0.010187 is 3.4% of average load 0.299653 LDB: TIME 49450.1 LOAD: AVG 0.299653 MAX 0.324749 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49450.1 LOAD: AVG 0.299653 MAX 0.324749 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49450.1 LOAD: AVG 0.299653 MAX 0.31534 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49450.1 LDB: =============== DONE WITH MIGRATION ================ 49450.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48306000 354.989 25.4351 -221.639 25.4351 119.867 -349.187 -221.639 -349.187 92.6759 GPRESSURE: 48306000 378.057 218.63 -383.299 133.665 189.43 -190.948 -177.212 -464.634 32.9913 PRESSAVG: 48306000 -13.5082 27.895 -12.176 27.895 14.0952 -21.4871 -12.176 -21.4871 6.32281 GPRESSAVG: 48306000 -13.8772 28.1957 -13.045 27.5694 13.0707 -20.3753 -11.3157 -21.4551 4.07366 TIMING: 48306000 CPU: 49452, 0.008435/step Wall: 49452, 0.008435/step, 3.96914 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48306000 1901.6613 10363.9110 6803.7743 77.2287 -67806.8884 -459.6612 0.0000 0.0000 21986.2124 -27133.7618 310.7463 -49119.9742 -26964.9886 310.2962 189.1773 200.1595 311743.4713 2.3033 1.0890 PRESSURE: 48306500 -339.47 -90.7496 -32.1323 -90.7496 -488.738 -279.389 -32.1323 -279.389 -281.497 GPRESSURE: 48306500 -369.325 -18.7105 -37.481 -70.885 -305.717 -219.012 282.54 -299.907 -333.989 PRESSAVG: 48306500 17.3161 26.2912 -22.0977 26.2912 -22.0218 -21.9127 -22.0977 -21.9127 17.1267 GPRESSAVG: 48306500 15.7729 27.7111 -23.0393 26.366 -22.7487 -22.1041 -21.1396 -23.2442 20.75 TIMING: 48306500 CPU: 49456.2, 0.0083993/step Wall: 49456.2, 0.0083993/step, 3.95117 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48306500 1931.0520 10358.1176 6796.4103 74.7260 -67870.0031 -387.4310 0.0000 0.0000 22252.1726 -26844.9558 314.5053 -49097.1284 -26671.3866 311.5179 -369.9016 -336.3435 310663.1400 4.1403 4.5914 PRESSURE: 48307000 -1035.09 90.8058 91.1715 90.8058 -372.081 -257.018 91.1715 -257.018 -129.126 GPRESSURE: 48307000 -882.703 112.985 74.719 140.139 -501.667 -117.451 141.176 -309.146 -139.473 PRESSAVG: 48307000 102.245 17.757 6.47627 17.757 -60.5684 14.018 6.47627 14.018 -2.47973 GPRESSAVG: 48307000 101.743 18.7265 7.57401 16.9199 -60.0003 12.8667 4.787 14.5529 -2.23434 TIMING: 48307000 CPU: 49460.4, 0.00845534/step Wall: 49460.4, 0.00845534/step, 3.97636 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48307000 1885.2718 10339.6829 6855.9054 81.8404 -67086.3800 -975.5855 0.0000 0.0000 21972.7369 -26926.5281 310.5558 -48899.2650 -26758.9378 311.6128 -512.0992 -507.9478 312552.0429 13.0656 13.1695 LDB: ============= START OF LOAD BALANCING ============== 49463.2 LDB: ============== END OF LOAD BALANCING =============== 49463.2 LDB: =============== DONE WITH MIGRATION ================ 49463.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49463.5 LDB: Largest compute 140 load 0.042572 is 14.1% of average load 0.301131 LDB: Average compute 0.010253 is 3.4% of average load 0.301131 LDB: TIME 49463.5 LOAD: AVG 0.301131 MAX 0.326658 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49463.5 LOAD: AVG 0.301131 MAX 0.326658 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49463.5 LOAD: AVG 0.301131 MAX 0.317262 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49463.5 LDB: =============== DONE WITH MIGRATION ================ 49463.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48307500 286.64 20.3992 -348.933 20.3992 -109.161 0.254062 -348.933 0.254062 397.806 GPRESSURE: 48307500 228.82 -12.6526 -377.592 -22.7144 -0.187175 -103.52 -307.534 50.4335 381.329 PRESSAVG: 48307500 9.16921 -12.4751 -44.8437 -12.4751 -44.3825 -21.5074 -44.8437 -21.5074 -2.36188 GPRESSAVG: 48307500 10.0395 -15.3337 -45.2808 -11.7814 -46.2637 -20.4066 -43.7933 -20.1995 -2.00165 TIMING: 48307500 CPU: 49464.6, 0.00844161/step Wall: 49464.6, 0.00844161/step, 3.96873 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48307500 1828.6551 10375.5615 6855.6001 75.5214 -67959.5009 -469.7026 0.0000 0.0000 21765.8430 -27528.0225 307.6316 -49293.8655 -27364.7079 309.4969 191.7615 203.3209 311750.0804 -12.5250 -12.7419 PRESSURE: 48308000 129.3 54.4348 -42.3463 54.4348 499.468 403.635 -42.3463 403.635 368.53 GPRESSURE: 48308000 409.42 -137.388 -105.762 -63.363 146.33 206.441 -19.7399 229.095 473.309 PRESSAVG: 48308000 0.54629 -25.8219 15.3191 -25.8219 -63.3321 8.10481 15.3191 8.10481 -1.64323 GPRESSAVG: 48308000 1.62015 -22.997 14.4284 -24.3512 -62.9568 5.75211 14.8156 6.6172 -0.680984 TIMING: 48308000 CPU: 49468.8, 0.00840405/step Wall: 49468.8, 0.00840405/step, 3.94991 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48308000 1852.1144 10411.5126 6842.8152 77.7391 -68280.6050 -287.8178 0.0000 0.0000 22126.7485 -27257.4932 312.7326 -49384.2416 -27082.5043 309.4702 332.4323 343.0196 312082.9160 -21.4764 -20.6725 PRESSURE: 48308500 116.931 414.824 -451.328 414.824 683.668 -254.498 -451.328 -254.498 103.059 GPRESSURE: 48308500 193.571 530.586 -399.305 253.113 544.473 -343.035 -367.295 -222.163 225.952 PRESSAVG: 48308500 113.876 -42.1744 67.5756 -42.1744 -83.9497 62.2453 67.5756 62.2453 -8.16217 GPRESSAVG: 48308500 113.789 -46.0279 67.6776 -41.6183 -83.121 62.1767 67.1033 60.1051 -8.17722 TIMING: 48308500 CPU: 49473, 0.00843455/step Wall: 49473, 0.00843455/step, 3.96307 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48308500 1814.9060 10425.3595 6848.9398 86.3316 -67976.6003 -508.7691 0.0000 0.0000 21999.7926 -27310.0398 310.9382 -49309.8325 -27133.8939 310.2685 301.2196 321.3320 311838.3472 7.2547 7.4968 LDB: ============= START OF LOAD BALANCING ============== 49476.7 LDB: ============== END OF LOAD BALANCING =============== 49476.7 LDB: =============== DONE WITH MIGRATION ================ 49476.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49477 LDB: Largest compute 1400 load 0.042151 is 14.0% of average load 0.300280 LDB: Average compute 0.010210 is 3.4% of average load 0.300280 LDB: TIME 49477 LOAD: AVG 0.30028 MAX 0.319891 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49477 LOAD: AVG 0.30028 MAX 0.319891 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49477 LOAD: AVG 0.30028 MAX 0.316503 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49477 LDB: =============== DONE WITH MIGRATION ================ 49477 Info: useSync: 1 useProxySync: 0 PRESSURE: 48309000 -384.075 103.416 144.219 103.416 -569.729 -187.916 144.219 -187.916 321.273 GPRESSURE: 48309000 -220.596 99.7042 -87.1709 162.403 -667.501 -86.6965 55.8883 -227.093 298.62 PRESSAVG: 48309000 109.404 28.6517 -20.0731 28.6517 -87.0695 -41.8239 -20.0731 -41.8239 -7.6032 GPRESSAVG: 48309000 109.817 30.2016 -20.8404 28.2396 -87.639 -41.445 -20.569 -42.322 -9.38211 TIMING: 48309000 CPU: 49477.2, 0.00843168/step Wall: 49477.2, 0.00843168/step, 3.96055 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48309000 1851.5558 10445.7742 6867.0006 84.4777 -67967.5495 -423.9814 0.0000 0.0000 21628.2540 -27514.4686 305.6870 -49142.7226 -27351.8767 309.7594 -210.8435 -196.4924 312856.3201 4.9105 4.2653 PRESSURE: 48309500 61.7638 -148.345 -12.4279 -148.345 92.5987 -148.639 -12.4279 -148.639 14.2451 GPRESSURE: 48309500 4.22168 -61.8805 134.578 -331.874 -40.7686 -139.823 10.7521 -25.4672 173.096 PRESSAVG: 48309500 31.6342 -33.735 19.9141 -33.735 -59.7934 -3.62456 19.9141 -3.62456 9.26925 GPRESSAVG: 48309500 29.7409 -35.4353 20.2662 -35.1336 -58.4755 -4.57113 20.9907 -0.0441043 8.43838 TIMING: 48309500 CPU: 49481.4, 0.00837682/step Wall: 49481.4, 0.00837681/step, 3.93361 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48309500 1864.9582 10328.3102 6820.3400 71.8620 -68233.8746 -383.4361 0.0000 0.0000 21965.1573 -27566.6829 310.4487 -49531.8403 -27395.1640 308.2298 56.2025 45.5162 311036.4862 -6.2966 -6.7654 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 -366.513 1.49998 79.2597 1.49998 -118.54 -193.604 79.2597 -193.604 315.501 GPRESSURE: 48310000 -278.588 -69.3056 234.643 -83.7458 0.968195 -171.983 229.295 -291.263 215.52 PRESSAVG: 48310000 8.66782 -12.6018 -18.2974 -12.6018 -42.0081 9.65971 -18.2974 9.65971 -7.57838 GPRESSAVG: 48310000 11.2445 -10.5374 -16.0277 -11.5101 -43.4322 10.0992 -18.7572 7.92719 -6.74154 TIMING: 48310000 CPU: 49485.6, 0.00838157/step Wall: 49485.6, 0.00838157/step, 3.93468 hours remaining, 3875.628906 MB of memory 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 1869.8273 10279.7740 6787.7504 85.0800 -68165.1072 -297.2199 0.0000 0.0000 21780.9875 -27658.9080 307.8457 -49439.8954 -27488.4210 307.7110 -56.5171 -20.7001 311450.8492 -13.6395 -12.9764 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48310000 LDB: ============= START OF LOAD BALANCING ============== 49490.1 LDB: ============== END OF LOAD BALANCING =============== 49490.1 LDB: =============== DONE WITH MIGRATION ================ 49490.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49490.4 LDB: Largest compute 2961 load 0.041924 is 14.0% of average load 0.300189 LDB: Average compute 0.010221 is 3.4% of average load 0.300189 LDB: TIME 49490.5 LOAD: AVG 0.300189 MAX 0.32687 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49490.5 LOAD: AVG 0.300189 MAX 0.32687 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49490.5 LOAD: AVG 0.300189 MAX 0.316491 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49490.5 LDB: =============== DONE WITH MIGRATION ================ 49490.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48310500 -553.98 -72.117 -121.339 -72.117 -98.2692 27.9247 -121.339 27.9247 -277.231 GPRESSURE: 48310500 -500.93 -146.017 -210.908 -360.214 -73.1023 -3.09904 200.874 -71.7515 -298.846 PRESSAVG: 48310500 42.0016 18.7344 5.66884 18.7344 29.7846 4.21665 5.66884 4.21665 18.4654 GPRESSAVG: 48310500 41.8234 17.744 6.24585 19.075 29.9728 5.05858 5.1836 3.4865 20.2821 TIMING: 48310500 CPU: 49489.8, 0.00844144/step Wall: 49489.8, 0.00844144/step, 3.96161 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48310500 1891.1346 10410.6006 6877.4814 96.9204 -68107.2904 -473.0698 0.0000 0.0000 22072.5685 -27231.6546 311.9668 -49304.2232 -27064.6764 309.3744 -309.8266 -290.9591 310714.1234 30.0839 30.6928 PRESSURE: 48311000 -103.258 136.694 137.218 136.694 -228.566 -58.0737 137.218 -58.0737 -58.4781 GPRESSURE: 48311000 -69.5532 68.653 265.496 -26.1696 -223.989 1.87777 87.9485 -285.422 7.15142 PRESSAVG: 48311000 68.3711 -2.62087 54.274 -2.62087 -66.5911 41.5597 54.274 41.5597 5.52308 GPRESSAVG: 48311000 69.1195 -2.21793 53.5104 -3.61268 -67.2008 40.9748 53.7567 42.0479 6.05806 TIMING: 48311000 CPU: 49494, 0.00840435/step Wall: 49494, 0.00840435/step, 3.94304 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48311000 1839.2365 10253.7744 6828.6794 83.8444 -67884.4496 -643.9877 0.0000 0.0000 21870.1248 -27652.7778 309.1055 -49522.9026 -27478.3314 309.6065 -130.1008 -95.4635 311513.0902 2.4344 2.6589 PRESSURE: 48311500 398.284 -68.3428 237.292 -68.3428 -86.4938 266.789 237.292 266.789 -355.888 GPRESSURE: 48311500 466.983 -141.22 240.355 -113.422 -106.078 4.40821 312.59 -55.623 -373.562 PRESSAVG: 48311500 70.6405 -39.9447 -24.4171 -39.9447 -72.7317 27.6307 -24.4171 27.6307 28.9281 GPRESSAVG: 48311500 69.9038 -40.0794 -24.4998 -38.8571 -70.4617 26.4523 -22.9845 25.844 26.7547 TIMING: 48311500 CPU: 49498.2, 0.00834053/step Wall: 49498.2, 0.00834053/step, 3.91194 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48311500 1866.8020 10292.6419 6832.7533 86.4780 -68146.2598 -513.4081 0.0000 0.0000 22025.1772 -27555.8156 311.2970 -49580.9927 -27372.5993 308.6753 -14.6992 -4.2189 311672.7887 8.9456 8.7323 LDB: ============= START OF LOAD BALANCING ============== 49503.5 LDB: ============== END OF LOAD BALANCING =============== 49503.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49503.5 LDB: ============= START OF LOAD BALANCING ============== 49503.9 LDB: Largest compute 3259 load 0.041465 is 13.8% of average load 0.300850 LDB: Average compute 0.010212 is 3.4% of average load 0.300850 LDB: TIME 49503.9 LOAD: AVG 0.30085 MAX 0.332586 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49503.9 LOAD: AVG 0.30085 MAX 0.332586 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49503.9 LOAD: AVG 0.30085 MAX 0.317306 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49503.9 LDB: =============== DONE WITH MIGRATION ================ 49503.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48312000 -195.555 -32.8104 -314.868 -32.8104 -60.2374 61.1565 -314.868 61.1565 -4.17156 GPRESSURE: 48312000 -152.626 -110.506 -315.982 -83.4715 -140.005 169.634 -136.948 180.421 88.5567 PRESSAVG: 48312000 17.8916 -13.637 -35.808 -13.637 -90.0652 14.2705 -35.808 14.2705 -3.56293 GPRESSAVG: 48312000 18.1109 -13.2754 -35.9258 -12.1017 -89.4459 16.3259 -37.9521 14.0943 -2.81734 TIMING: 48312000 CPU: 49502.4, 0.00844547/step Wall: 49502.4, 0.00844547/step, 3.95999 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48312000 1860.9313 10462.8914 6886.0785 85.8816 -67803.9382 -611.9229 0.0000 0.0000 21964.0024 -27156.0758 310.4324 -49120.0782 -26985.4768 309.8670 -86.6547 -68.0249 311653.4809 -25.2455 -24.7174 PRESSURE: 48312500 -389.031 -104.99 -249.228 -104.99 -641.353 282.056 -249.228 282.056 -90.7266 GPRESSURE: 48312500 -328.902 -37.0855 -382.526 -159.411 -510.398 196.026 -172.797 214.956 -194.164 PRESSAVG: 48312500 42.2898 -26.6769 -19.9045 -26.6769 -85.2404 -47.6587 -19.9045 -47.6587 -8.42569 GPRESSAVG: 48312500 41.0947 -24.9728 -19.6549 -26.1344 -83.4211 -48.5989 -19.3092 -48.4771 -8.21685 TIMING: 48312500 CPU: 49506.6, 0.0084008/step Wall: 49506.6, 0.0084008/step, 3.93788 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48312500 1862.6692 10430.8748 6827.1417 82.8636 -67677.7272 -621.1806 0.0000 0.0000 21855.1500 -27240.2085 308.8939 -49095.3584 -27083.0026 310.5519 -373.7037 -344.4883 312729.1227 -17.1254 -16.8478 PRESSURE: 48313000 -40.8648 123.529 -291.057 123.529 -364.261 180.131 -291.057 180.131 -374.497 GPRESSURE: 48313000 -7.65651 259.56 -288.934 70.5659 -389.365 131.211 -481.461 203.423 -273.493 PRESSAVG: 48313000 78.0956 60.196 -22.7647 60.196 -22.6386 12.3901 -22.7647 12.3901 16.9935 GPRESSAVG: 48313000 81.4335 61.6282 -21.1019 58.649 -22.8314 13.4666 -22.5881 11.3102 15.4168 TIMING: 48313000 CPU: 49510.8, 0.00839378/step Wall: 49510.8, 0.00839378/step, 3.93342 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48313000 1886.0840 10383.2116 6806.9068 89.3639 -67801.8618 -571.2348 0.0000 0.0000 21864.5545 -27342.9758 309.0268 -49207.5303 -27173.2241 310.4461 -259.8742 -223.5050 311359.0187 24.1502 24.6730 PRESSURE: 48313500 -362.22 -30.0962 -647.116 -30.0962 -135.255 226.806 -647.116 226.806 -346.483 GPRESSURE: 48313500 -241.617 29.1624 -687.111 -1.64738 -51.7318 67.0652 -697.07 145.259 -420.133 PRESSAVG: 48313500 43.5946 -3.00778 19.4944 -3.00778 -29.2362 32.0236 19.4944 32.0236 -0.951528 GPRESSAVG: 48313500 43.4292 -0.963331 18.8018 -3.91007 -29.7606 33.7967 22.0696 31.9323 -1.60928 TIMING: 48313500 CPU: 49515, 0.0083845/step Wall: 49515, 0.0083845/step, 3.92791 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48313500 1860.1180 10289.1729 6859.7598 76.5387 -67683.7772 -552.1527 0.0000 0.0000 22022.5099 -27127.8304 311.2593 -49150.3404 -26957.2636 310.1055 -281.3195 -237.8274 313613.5934 4.4690 4.0198 LDB: ============= START OF LOAD BALANCING ============== 49517 LDB: ============== END OF LOAD BALANCING =============== 49517 LDB: =============== DONE WITH MIGRATION ================ 49517 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49517.3 LDB: Largest compute 130 load 0.042811 is 14.4% of average load 0.298057 LDB: Average compute 0.010150 is 3.4% of average load 0.298057 LDB: TIME 49517.3 LOAD: AVG 0.298057 MAX 0.326887 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49517.3 LOAD: AVG 0.298057 MAX 0.326887 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49517.3 LOAD: AVG 0.298057 MAX 0.314259 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49517.3 LDB: =============== DONE WITH MIGRATION ================ 49517.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48314000 32.5935 210.135 -162.205 210.135 169.79 520.704 -162.205 520.704 390.136 GPRESSURE: 48314000 128.027 80.2398 -234.364 304.01 246.084 568.419 240.476 315.997 250.164 PRESSAVG: 48314000 61.8546 52.9189 -21.8992 52.9189 -30.56 57.824 -21.8992 57.824 4.76529 GPRESSAVG: 48314000 60.9458 49.6179 -21.6598 54.374 -30.1232 57.3964 -22.127 55.9306 4.9129 TIMING: 48314000 CPU: 49519.2, 0.00840706/step Wall: 49519.2, 0.00840706/step, 3.93731 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48314000 1767.0977 10247.6675 6830.1553 79.9772 -67704.4658 -653.5871 0.0000 0.0000 21884.0351 -27549.1202 309.3021 -49433.1552 -27373.7315 309.4073 197.5063 208.0916 311666.2726 12.0200 11.9118 PRESSURE: 48314500 109.564 152.943 -57.5228 152.943 -238.805 111.238 -57.5228 111.238 -394.266 GPRESSURE: 48314500 218.405 43.2769 140.613 108.377 -240.055 123.373 -318.176 -89.0869 -396.594 PRESSAVG: 48314500 22.1101 44.4197 -55.6692 44.4197 -18.8803 1.06878 -55.6692 1.06878 18.8697 GPRESSAVG: 48314500 20.011 44.6383 -54.3045 44.213 -18.3469 1.6164 -55.5352 -0.688369 20.0158 TIMING: 48314500 CPU: 49523.4, 0.00838741/step Wall: 49523.4, 0.0083874/step, 3.92694 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48314500 1848.0305 10492.9797 6849.6923 83.0585 -67811.9819 -695.3913 0.0000 0.0000 21925.8604 -27307.7517 309.8933 -49233.6121 -27132.3143 309.0591 -174.5025 -139.4148 310822.1648 7.3665 7.2266 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 555.648 26.3572 79.8072 26.3572 107.796 185.513 79.8072 185.513 -232.342 GPRESSURE: 48315000 474.444 -1.73476 218.408 -17.6354 131.215 76.3183 110.184 354.241 -146.574 PRESSAVG: 48315000 35.8562 45.7227 -2.76702 45.7227 -20.4143 -3.4286 -2.76702 -3.4286 2.85411 GPRESSAVG: 48315000 36.879 43.5909 -2.46058 46.6415 -18.5484 -6.11447 -2.59972 -2.60422 1.82321 TIMING: 48315000 CPU: 49527.6, 0.0084345/step Wall: 49527.6, 0.0084345/step, 3.94781 hours remaining, 3875.628906 MB of memory 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 1862.1023 10365.8332 6824.8446 73.7032 -67819.3039 -603.7690 0.0000 0.0000 21936.8598 -27359.7299 310.0487 -49296.5897 -27191.8144 310.6977 143.7005 153.0284 310711.7833 6.0987 6.7179 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48315000 LDB: ============= START OF LOAD BALANCING ============== 49530.4 LDB: ============== END OF LOAD BALANCING =============== 49530.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49530.5 LDB: ============= START OF LOAD BALANCING ============== 49530.8 LDB: Largest compute 1136 load 0.043543 is 14.5% of average load 0.300714 LDB: Average compute 0.010182 is 3.4% of average load 0.300714 LDB: TIME 49530.8 LOAD: AVG 0.300714 MAX 0.323718 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49530.8 LOAD: AVG 0.300714 MAX 0.323718 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49530.8 LOAD: AVG 0.300714 MAX 0.316996 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49530.8 LDB: =============== DONE WITH MIGRATION ================ 49530.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48315500 458.678 -149.765 -123.492 -149.765 -325.63 94.3246 -123.492 94.3246 -75.3519 GPRESSURE: 48315500 456.76 -149.818 -35.7072 -70.732 -322.883 -23.7628 -17.8646 124.859 -40.9651 PRESSAVG: 48315500 47.0133 23.4187 3.98308 23.4187 -94.9588 10.8404 3.98308 10.8404 6.19981 GPRESSAVG: 48315500 46.9345 24.4537 3.59657 25.276 -97.1406 12.6721 2.33331 9.31886 7.80153 TIMING: 48315500 CPU: 49531.8, 0.00840256/step Wall: 49531.8, 0.00840256/step, 3.9317 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48315500 1864.5658 10322.1586 6808.8846 82.3161 -67662.1066 -755.0217 0.0000 0.0000 21829.4718 -27509.7314 308.5309 -49339.2032 -27343.0289 309.4417 19.2319 30.9706 311267.4380 -13.9152 -14.1348 PRESSURE: 48316000 418.617 -258.074 51.9626 -258.074 -173.731 -276.655 51.9626 -276.655 -388.881 GPRESSURE: 48316000 331.684 -258.164 82.2537 -190.071 -21.5938 -114.681 130.565 -408.554 -377.839 PRESSAVG: 48316000 71.3533 -37.2914 62.1371 -37.2914 -117.747 21.6029 62.1371 21.6029 27.3475 GPRESSAVG: 48316000 69.8532 -36.2329 60.1993 -36.3138 -118.826 20.7781 64.9227 22.404 27.8221 TIMING: 48316000 CPU: 49536.1, 0.00844486/step Wall: 49536.1, 0.00844486/step, 3.95032 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48316000 1899.9395 10469.1123 6812.4989 88.6135 -67801.4374 -611.8546 0.0000 0.0000 22039.7439 -27103.3840 311.5029 -49143.1280 -26928.8507 309.5909 -47.9984 -22.5828 310126.6950 -6.3487 -7.0502 PRESSURE: 48316500 -452.332 550.04 -377.973 550.04 44.6084 -257.588 -377.973 -257.588 -40.8909 GPRESSURE: 48316500 -390.045 654.796 -186.88 669.409 5.91095 -228.51 -312.248 -228.48 -86.1786 PRESSAVG: 48316500 61.4292 51.4069 -23.7246 51.4069 -27.2132 -46.0222 -23.7246 -46.0222 -20.3001 GPRESSAVG: 48316500 62.6167 53.9088 -24.9804 50.7954 -27.9143 -46.5972 -22.4827 -45.1483 -20.438 TIMING: 48316500 CPU: 49540.3, 0.00845904/step Wall: 49540.3, 0.00845905/step, 3.95578 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48316500 1799.1583 10371.0348 6786.2081 78.6518 -67959.0534 -599.5411 0.0000 0.0000 21989.2431 -27534.2986 310.7891 -49523.5417 -27358.4334 309.7777 -149.5380 -156.7709 309471.4845 4.6386 4.7548 LDB: ============= START OF LOAD BALANCING ============== 49543.9 LDB: ============== END OF LOAD BALANCING =============== 49543.9 LDB: =============== DONE WITH MIGRATION ================ 49544 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49544.3 LDB: Largest compute 1480 load 0.041010 is 13.6% of average load 0.301107 LDB: Average compute 0.010292 is 3.4% of average load 0.301107 LDB: TIME 49544.3 LOAD: AVG 0.301107 MAX 0.324372 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49544.3 LOAD: AVG 0.301107 MAX 0.324372 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49544.3 LOAD: AVG 0.301107 MAX 0.317646 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49544.3 LDB: =============== DONE WITH MIGRATION ================ 49544.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48317000 -79.4906 109.581 27.2619 109.581 -70.1417 -134.332 27.2619 -134.332 672.247 GPRESSURE: 48317000 -140.583 220.812 120.325 162.489 58.9634 -72.3026 22.173 -254.461 702.124 PRESSAVG: 48317000 102.672 11.0344 -0.128299 11.0344 -47.2882 -34.9449 -0.128299 -34.9449 18.8542 GPRESSAVG: 48317000 102.317 8.95058 0.075843 14.1005 -45.8415 -35.5454 -2.07118 -37.6184 18.6841 TIMING: 48317000 CPU: 49544.5, 0.00847659/step Wall: 49544.5, 0.00847659/step, 3.96281 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48317000 1849.0284 10310.9118 6847.7592 85.1148 -67731.7707 -601.1273 0.0000 0.0000 21815.9160 -27424.1678 308.3393 -49240.0837 -27252.9436 309.6241 174.2050 206.8347 310814.4928 24.7461 25.0531 PRESSURE: 48317500 508.571 -173.985 -189.799 -173.985 -113.892 123.801 -189.799 123.801 341.518 GPRESSURE: 48317500 379.344 -107.261 -53.5636 -16.3798 121.493 224.985 -230.082 191.839 222.348 PRESSAVG: 48317500 66.1993 72.8551 68.2241 72.8551 -36.8966 28.605 68.2241 28.605 -42.7022 GPRESSAVG: 48317500 65.8314 71.0569 68.7119 73.9027 -36.1576 28.2452 67.7284 29.1921 -39.9756 TIMING: 48317500 CPU: 49548.7, 0.00841157/step Wall: 49548.7, 0.00841157/step, 3.93124 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48317500 1872.0896 10317.5403 6833.0968 80.1422 -67563.7133 -665.2052 0.0000 0.0000 21721.4119 -27404.6377 307.0037 -49126.0496 -27238.8429 309.1988 245.3990 241.0615 310678.7666 -4.4665 -3.4339 PRESSURE: 48318000 -84.7305 -90.6904 -35.9121 -90.6904 -220.02 -52.8483 -35.9121 -52.8483 626.497 GPRESSURE: 48318000 -11.2288 -43.6388 -31.6384 29.769 -131.914 -99.5323 108.298 -240.216 543.613 PRESSAVG: 48318000 63.2073 76.3638 30.1233 76.3638 -3.31787 -13.8605 30.1233 -13.8605 31.9268 GPRESSAVG: 48318000 63.836 76.676 31.1223 75.7871 -6.2807 -11.5292 31.0273 -13.4509 33.1413 TIMING: 48318000 CPU: 49553, 0.00851551/step Wall: 49553, 0.00851551/step, 3.97864 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48318000 1875.4536 10462.2924 6859.1564 81.4528 -67695.2090 -781.0549 0.0000 0.0000 22131.2940 -27066.6146 312.7968 -49197.9086 -26890.5009 311.2687 107.2486 133.4899 309185.8212 30.6054 30.2322 LDB: ============= START OF LOAD BALANCING ============== 49557.5 LDB: ============== END OF LOAD BALANCING =============== 49557.5 LDB: =============== DONE WITH MIGRATION ================ 49557.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49557.9 LDB: Largest compute 3258 load 0.041034 is 13.6% of average load 0.300621 LDB: Average compute 0.010262 is 3.4% of average load 0.300621 LDB: TIME 49557.9 LOAD: AVG 0.300621 MAX 0.325682 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49557.9 LOAD: AVG 0.300621 MAX 0.325682 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49557.9 LOAD: AVG 0.300621 MAX 0.316546 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49557.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49557.9 PRESSURE: 48318500 -373.576 595.902 173.971 595.902 -293.318 37.7255 173.971 37.7255 -38.435 GPRESSURE: 48318500 -275.116 623.975 268.084 615.547 -227.607 -45.867 152.917 -87.8435 -149.972 PRESSAVG: 48318500 18.4086 53.7007 -17.6393 53.7007 -59.0007 -23.9283 -17.6393 -23.9283 -22.2263 GPRESSAVG: 48318500 17.7196 56.5333 -18.1701 54.1202 -58.9585 -23.3706 -17.4848 -23.5105 -22.8592 TIMING: 48318500 CPU: 49557.3, 0.00853131/step Wall: 49557.3, 0.00853131/step, 3.98483 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48318500 1882.0283 10379.4347 6865.1632 90.5292 -67728.6228 -742.5691 0.0000 0.0000 21950.6662 -27303.3702 310.2439 -49254.0364 -27136.6448 310.8064 -235.1099 -217.5647 310415.5667 -20.9395 -21.3660 PRESSURE: 48319000 73.9159 11.7407 -250.842 11.7407 -338.621 86.2824 -250.842 86.2824 -303.696 GPRESSURE: 48319000 -121.117 -182.894 -189.763 25.9008 -218.215 131.638 -288.076 121.917 -174.5 PRESSAVG: 48319000 48.2709 52.426 -18.2331 52.426 -73.826 34.2014 -18.2331 34.2014 11.5659 GPRESSAVG: 48319000 47.1979 51.954 -17.487 52.5842 -74.1752 34.7277 -16.6882 36.0992 12.8369 TIMING: 48319000 CPU: 49561.5, 0.00845802/step Wall: 49561.5, 0.00845802/step, 3.94943 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48319000 1800.1892 10302.8310 6846.4881 88.1873 -67759.5963 -705.3615 0.0000 0.0000 21946.7917 -27480.4706 310.1891 -49427.2622 -27305.3933 309.9286 -189.4668 -171.2775 310593.8649 -4.6630 -4.7135 PRESSURE: 48319500 576.484 288.232 -234.888 288.232 -163.854 -132.847 -234.888 -132.847 391.827 GPRESSURE: 48319500 552.482 230.253 -152.616 400.324 -45.1703 -85.2044 113.337 -73.2824 318.18 PRESSAVG: 48319500 74.7379 57.0261 -22.7559 57.0261 -118.654 -33.321 -22.7559 -33.321 -3.88178 GPRESSAVG: 48319500 74.3329 55.8132 -21.743 58.8581 -118.066 -36.1172 -23.5027 -34.4465 -4.40278 TIMING: 48319500 CPU: 49565.7, 0.00840469/step Wall: 49565.7, 0.00840469/step, 3.92336 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48319500 1826.9015 10338.4109 6821.8876 91.2736 -67601.5019 -542.9883 0.0000 0.0000 21805.0547 -27260.9620 308.1858 -49066.0167 -27103.5465 308.7307 268.1523 275.1638 312429.9734 -15.9326 -16.0453 LDB: ============= START OF LOAD BALANCING ============== 49571 LDB: ============== END OF LOAD BALANCING =============== 49571 LDB: =============== DONE WITH MIGRATION ================ 49571 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49571.4 LDB: Largest compute 140 load 0.043809 is 14.6% of average load 0.300941 LDB: Average compute 0.010266 is 3.4% of average load 0.300941 LDB: TIME 49571.4 LOAD: AVG 0.300941 MAX 0.319967 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49571.4 LOAD: AVG 0.300941 MAX 0.319967 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49571.4 LOAD: AVG 0.300941 MAX 0.317059 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49571.4 LDB: =============== DONE WITH MIGRATION ================ 49571.4 Info: useSync: 1 useProxySync: 0 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 127.716 136.519 -367.362 136.519 0.227906 45.9062 -367.362 45.9062 -16.1633 GPRESSURE: 48320000 -18.2217 15.878 -262.931 86.3536 -36.7631 81.3093 -398.154 130.811 190.447 PRESSAVG: 48320000 19.4667 6.37076 -22.2509 6.37076 -28.6078 -56.6096 -22.2509 -56.6096 -12.7093 GPRESSAVG: 48320000 19.0826 8.64535 -23.3046 6.20069 -29.4517 -57.6881 -20.4328 -57.4211 -11.6352 TIMING: 48320000 CPU: 49569.9, 0.00846514/step Wall: 49569.9, 0.00846514/step, 3.9504 hours remaining, 3875.628906 MB of memory 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 1833.2795 10431.6249 6908.8661 77.0614 -67531.5656 -741.7654 0.0000 0.0000 22035.1050 -26987.3942 311.4373 -49022.4992 -26825.4091 310.6820 37.2602 45.1541 310173.9448 -7.2835 -7.3348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48320000 PRESSURE: 48320500 -31.2058 -22.1468 -292.164 -22.1468 -293.525 -33.2897 -292.164 -33.2897 55.2589 GPRESSURE: 48320500 -136.12 92.064 -233.841 36.3021 -277.536 -102.5 -223.512 -157.592 152.74 PRESSAVG: 48320500 81.5201 -8.77265 -26.6173 -8.77265 -18.2411 17.0645 -26.6173 17.0645 24.5053 GPRESSAVG: 48320500 78.3294 -10.5219 -27.1271 -8.8491 -20.434 15.9779 -25.585 16.9644 24.7893 TIMING: 48320500 CPU: 49574.2, 0.00849771/step Wall: 49574.2, 0.00849771/step, 3.96442 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48320500 1844.6870 10358.4902 6855.1906 105.9887 -67777.2465 -551.0726 0.0000 0.0000 21966.1316 -27197.8311 310.4624 -49163.9627 -27032.6251 312.1208 -89.8239 -86.9719 309380.2641 29.2614 27.5616 PRESSURE: 48321000 759.57 241.316 -175.44 241.316 438.871 191.173 -175.44 191.173 142.549 GPRESSURE: 48321000 738.258 211.734 -13.9199 189.358 432.772 88.4893 -334.002 196.817 220.701 PRESSAVG: 48321000 33.5721 7.63992 -19.751 7.63992 -39.6188 -13.6367 -19.751 -13.6367 19.5966 GPRESSAVG: 48321000 32.8542 7.98859 -21.6156 7.79256 -40.9243 -13.3649 -18.635 -13.3567 19.9513 TIMING: 48321000 CPU: 49578.4, 0.00844988/step Wall: 49578.4, 0.00844988/step, 3.94093 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48321000 1893.8785 10334.1030 6788.4883 82.6299 -67627.7181 -575.2270 0.0000 0.0000 22022.7891 -27081.0563 311.2632 -49103.8454 -26919.9976 311.2948 446.9970 463.9102 310175.2352 4.5166 3.9604 PRESSURE: 48321500 252.511 94.7997 -311.026 94.7997 -9.60203 -148.3 -311.026 -148.3 -25.3714 GPRESSURE: 48321500 150.16 64.3275 -375.469 -57.9398 119.945 -295.23 -255.981 -143.156 -25.8973 PRESSAVG: 48321500 -23.7384 34.6383 -3.14766 34.6383 1.52573 81.4063 -3.14766 81.4063 -23.1436 GPRESSAVG: 48321500 -24.2672 34.5266 -1.93977 36.2603 2.95501 81.9513 -3.16748 80.5375 -22.6602 TIMING: 48321500 CPU: 49582.7, 0.00854814/step Wall: 49582.7, 0.00854814/step, 3.98557 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48321500 1896.4349 10364.8847 6878.6887 77.7693 -67724.9776 -661.0586 0.0000 0.0000 21844.2869 -27323.9718 308.7403 -49168.2587 -27157.1212 309.9835 72.5124 81.4023 310839.1745 -15.1187 -14.6574 LDB: ============= START OF LOAD BALANCING ============== 49584.6 LDB: ============== END OF LOAD BALANCING =============== 49584.6 LDB: =============== DONE WITH MIGRATION ================ 49584.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49585 LDB: Largest compute 2961 load 0.045275 is 15.1% of average load 0.299723 LDB: Average compute 0.010243 is 3.4% of average load 0.299723 LDB: TIME 49585 LOAD: AVG 0.299723 MAX 0.331044 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49585 LOAD: AVG 0.299723 MAX 0.331044 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49585 LOAD: AVG 0.299723 MAX 0.315947 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49585 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49585 PRESSURE: 48322000 -78.6039 224.238 284.937 224.238 -917.181 158.869 284.937 158.869 261.728 GPRESSURE: 48322000 -118.684 250.731 56.0923 304.56 -729.737 28.5552 -35.1388 205.856 124.432 PRESSAVG: 48322000 102.999 51.4315 49.645 51.4315 -64.2553 -0.293019 49.645 -0.293019 11.0527 GPRESSAVG: 48322000 103.129 53.7487 48.5869 52.141 -65.7055 0.420598 48.8506 -1.60537 8.39192 TIMING: 48322000 CPU: 49586.9, 0.00844198/step Wall: 49586.9, 0.00844198/step, 3.9349 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48322000 1858.2945 10500.9163 6846.8065 70.7159 -67633.0988 -841.8226 0.0000 0.0000 22026.9476 -27171.2406 311.3220 -49198.1882 -27002.2779 310.1985 -244.6856 -241.3293 310968.1651 16.5988 15.2718 PRESSURE: 48322500 172.923 -695.182 -110.15 -695.182 -186.17 -209.289 -110.15 -209.289 495.664 GPRESSURE: 48322500 4.13202 -685.276 -182.679 -582.784 -90.3787 -382.35 13.7176 -179 657.773 PRESSAVG: 48322500 28.2751 26.492 25.3473 26.492 -52.3509 30.806 25.3473 30.806 -31.0546 GPRESSAVG: 48322500 26.6073 27.5053 25.9424 26.3828 -49.2469 28.6569 24.2405 30.1002 -31.0275 TIMING: 48322500 CPU: 49591.1, 0.00842038/step Wall: 49591.1, 0.00842038/step, 3.92366 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48322500 1857.7130 10375.6771 6841.3835 87.1157 -67565.2385 -715.5933 0.0000 0.0000 21827.6500 -27291.2925 308.5052 -49118.9425 -27125.4284 311.1380 160.8053 190.5088 309754.0285 -18.3768 -17.8890 PRESSURE: 48323000 -306.094 127.032 -504.021 127.032 853.646 -265.823 -504.021 -265.823 442.879 GPRESSURE: 48323000 -168.286 346.17 -419.437 -53.0779 809.543 -265.129 -691.035 66.3156 458.969 PRESSAVG: 48323000 51.2547 29.9378 -6.41525 29.9378 -45.0036 54.7788 -6.41525 54.7788 -13.5221 GPRESSAVG: 48323000 56.0785 29.8612 -7.12653 27.458 -44.4742 54.5942 -5.63048 57.4703 -13.368 TIMING: 48323000 CPU: 49595.3, 0.00846838/step Wall: 49595.3, 0.00846838/step, 3.94486 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48323000 1856.0239 10400.4649 6770.0693 90.4870 -67950.9426 -586.3690 0.0000 0.0000 22038.9367 -27381.3297 311.4915 -49420.2664 -27215.5715 309.9399 330.1437 366.7420 309357.4004 -2.4237 -0.5879 LDB: ============= START OF LOAD BALANCING ============== 49598.2 LDB: ============== END OF LOAD BALANCING =============== 49598.2 LDB: =============== DONE WITH MIGRATION ================ 49598.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49598.5 LDB: Largest compute 89 load 0.045715 is 15.2% of average load 0.300577 LDB: Average compute 0.010239 is 3.4% of average load 0.300577 LDB: TIME 49598.5 LOAD: AVG 0.300577 MAX 0.325084 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49598.5 LOAD: AVG 0.300577 MAX 0.325084 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49598.5 LOAD: AVG 0.300577 MAX 0.316617 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49598.5 LDB: =============== DONE WITH MIGRATION ================ 49598.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48323500 33.0936 342.399 -106.554 342.399 -209.975 376.121 -106.554 376.121 420.465 GPRESSURE: 48323500 76.0896 309.446 -35.3569 13.3078 -95.3136 223.654 107.273 392.915 411.11 PRESSAVG: 48323500 -4.94857 14.3886 6.47724 14.3886 29.7428 76.6939 6.47724 76.6939 -5.79812 GPRESSAVG: 48323500 -5.16063 14.7913 7.47407 16.0118 28.6671 76.4097 5.84641 75.9494 -5.18876 TIMING: 48323500 CPU: 49599.6, 0.0085048/step Wall: 49599.6, 0.0085048/step, 3.96064 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48323500 1892.3667 10276.2984 6831.0895 79.6482 -67579.1430 -687.0109 0.0000 0.0000 21901.3350 -27285.4160 309.5466 -49186.7511 -27120.7148 309.5725 81.1945 130.6285 310805.3009 6.3321 6.1059 PRESSURE: 48324000 624.49 -370.657 147.706 -370.657 -443.52 160.567 147.706 160.567 308.973 GPRESSURE: 48324000 605.695 -416.255 204.581 -3.0619 -328.825 141.004 64.2581 269.908 320.614 PRESSAVG: 48324000 30.9535 -5.80387 -71.5027 -5.80387 4.5548 36.7247 -71.5027 36.7247 10.1445 GPRESSAVG: 48324000 30.71 -7.00788 -71.5559 -5.89069 4.77909 37.1567 -70.773 34.2291 9.1868 TIMING: 48324000 CPU: 49603.8, 0.00840216/step Wall: 49603.8, 0.00840216/step, 3.91167 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48324000 1845.6318 10312.0198 6849.9087 76.4575 -67949.9606 -379.0205 0.0000 0.0000 21896.5620 -27348.4014 309.4792 -49244.9634 -27178.9996 309.7581 163.3144 199.1617 309979.2390 15.2176 14.8920 PRESSURE: 48324500 290.705 560.864 -152.873 560.864 -479.888 -39.3262 -152.873 -39.3262 43.7335 GPRESSURE: 48324500 262.975 607.382 -30.5379 405.315 -384.48 167.783 -196.551 33.1189 52.6988 PRESSAVG: 48324500 45.9231 -5.84966 -64.9807 -5.84966 -77.8887 64.3717 -64.9807 64.3717 9.75695 GPRESSAVG: 48324500 47.0751 -7.42916 -64.592 -6.72339 -79.1841 65.3516 -65.9077 64.1711 10.6554 TIMING: 48324500 CPU: 49608, 0.00842775/step Wall: 49608, 0.00842775/step, 3.92242 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48324500 1846.8466 10290.2955 6833.7927 79.0935 -68028.3157 -511.8763 0.0000 0.0000 21944.2782 -27545.8855 310.1536 -49490.1637 -27364.1205 309.0061 -48.4832 -22.9353 311325.9169 -7.4029 -7.1512 LDB: ============= START OF LOAD BALANCING ============== 49611.7 LDB: ============== END OF LOAD BALANCING =============== 49611.7 LDB: =============== DONE WITH MIGRATION ================ 49611.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49612 LDB: Largest compute 1106 load 0.041366 is 13.8% of average load 0.300194 LDB: Average compute 0.010220 is 3.4% of average load 0.300194 LDB: TIME 49612 LOAD: AVG 0.300194 MAX 0.320701 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49612 LOAD: AVG 0.300194 MAX 0.320701 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49612 LOAD: AVG 0.300194 MAX 0.315876 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49612 LDB: =============== DONE WITH MIGRATION ================ 49612 Info: useSync: 1 useProxySync: 0 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 -4.36488 290.676 -224.02 290.676 -477.155 -85.7212 -224.02 -85.7212 504.102 GPRESSURE: 48325000 4.87474 204.074 -220.102 269.601 -417.174 -2.11621 -240.18 -239.007 503.788 PRESSAVG: 48325000 67.6619 34.6178 1.49764 34.6178 -77.617 8.169 1.49764 8.169 -8.50136 GPRESSAVG: 48325000 68.8447 32.0884 0.344933 33.3196 -75.6966 7.9522 4.74738 6.37064 -8.4569 TIMING: 48325000 CPU: 49612.3, 0.008526/step Wall: 49612.3, 0.008526/step, 3.96696 hours remaining, 3875.628906 MB of memory 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 1877.8254 10138.9746 6866.2278 83.0469 -67791.9068 -485.4995 0.0000 0.0000 21874.8945 -27436.4371 309.1729 -49311.3316 -27253.0726 308.6069 7.5272 30.4964 311994.8934 -6.1521 -5.1029 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48325000 PRESSURE: 48325500 460.196 366.099 -182.454 366.099 -303.933 353.077 -182.454 353.077 -70.1189 GPRESSURE: 48325500 317.532 365.105 -77.1001 270.226 -176.152 470.144 -79.3086 111.876 18.0028 PRESSAVG: 48325500 51.8275 53.3853 -1.43215 53.3853 -63.4011 5.74311 -1.43215 5.74311 8.2362 GPRESSAVG: 48325500 52.0688 54.8425 -1.5403 52.7242 -63.3292 5.95948 -2.45025 6.42004 9.62424 TIMING: 48325500 CPU: 49616.5, 0.0084139/step Wall: 49616.5, 0.0084139/step, 3.91363 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48325500 1876.0740 10381.1431 6852.2996 86.8495 -67790.2431 -562.3717 0.0000 0.0000 21779.2771 -27376.9714 307.8215 -49156.2486 -27204.9508 308.8968 28.7147 53.1279 312997.6901 -1.1125 -0.5454 PRESSURE: 48326000 307.33 4.72674 -47.1125 4.72674 281.569 150.209 -47.1125 150.209 -115.385 GPRESSURE: 48326000 209.727 235.471 -85.308 -24.1659 311.489 112.939 198.695 226.289 -14.3511 PRESSAVG: 48326000 -31.1884 35.9215 -94.834 35.9215 16.667 39.6135 -94.834 39.6135 -1.33611 GPRESSAVG: 48326000 -32.8455 35.331 -93.4973 36.2877 16.7851 42.1418 -94.1423 39.7349 -1.00329 TIMING: 48326000 CPU: 49620.7, 0.00841531/step Wall: 49620.7, 0.00841531/step, 3.91312 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48326000 1893.9500 10275.9658 6812.3085 79.2287 -68222.9131 -334.9592 0.0000 0.0000 21961.9129 -27534.5064 310.4028 -49496.4193 -27366.6982 309.2626 157.8379 168.9548 311205.2544 -5.2859 -5.6879 LDB: ============= START OF LOAD BALANCING ============== 49625.2 LDB: ============== END OF LOAD BALANCING =============== 49625.2 LDB: =============== DONE WITH MIGRATION ================ 49625.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49625.5 LDB: Largest compute 2970 load 0.044128 is 14.8% of average load 0.298970 LDB: Average compute 0.010240 is 3.4% of average load 0.298970 LDB: TIME 49625.5 LOAD: AVG 0.29897 MAX 0.322263 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49625.5 LOAD: AVG 0.29897 MAX 0.322263 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49625.5 LOAD: AVG 0.29897 MAX 0.315189 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49625.5 LDB: =============== DONE WITH MIGRATION ================ 49625.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48326500 -27.0211 -147.333 59.6161 -147.333 236.886 163.378 59.6161 163.378 137.5 GPRESSURE: 48326500 -58.1978 -109.095 8.22781 23.7331 273.485 215.402 -68.7257 170.537 172.468 PRESSAVG: 48326500 11.1236 72.6526 -17.0892 72.6526 -42.2627 -28.8036 -17.0892 -28.8036 -1.91498 GPRESSAVG: 48326500 12.0426 72.3447 -18.2209 71.5815 -41.0053 -28.1957 -17.7507 -28.9991 -1.91996 TIMING: 48326500 CPU: 49624.9, 0.00848611/step Wall: 49624.9, 0.00848611/step, 3.94486 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48326500 1815.1200 10268.0617 6851.6976 79.9678 -68166.0436 -427.5949 0.0000 0.0000 21908.2639 -27670.5274 309.6446 -49578.7913 -27502.8008 308.4002 115.7884 129.2515 310995.3434 -11.0180 -10.2942 PRESSURE: 48327000 -165.726 119.982 141.505 119.982 -55.2183 -405.623 141.505 -405.623 566.018 GPRESSURE: 48327000 -69.7877 51.4188 189.152 103.376 -107.134 -72.2323 -89.2891 -381.387 586.483 PRESSAVG: 48327000 -9.84996 -36.1406 -26.3113 -36.1406 -46.548 41.0997 -26.3113 41.0997 -27.9875 GPRESSAVG: 48327000 -10.1095 -36.3006 -24.6871 -35.9398 -46.4855 39.4741 -27.9659 43.0232 -29.0653 TIMING: 48327000 CPU: 49629.1, 0.00843853/step Wall: 49629.1, 0.00843853/step, 3.92157 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48327000 1848.2068 10558.7581 6899.7126 76.2386 -68022.1985 -475.4360 0.0000 0.0000 21993.0248 -27121.6935 310.8425 -49114.7183 -26943.5398 310.0671 115.0243 136.5208 310911.5220 -28.1285 -28.5534 PRESSURE: 48327500 631.872 -332.471 -67.9573 -332.471 570.183 -288.854 -67.9573 -288.854 -12.1612 GPRESSURE: 48327500 686.381 -287.531 49.0157 -113.06 592.761 -414.046 -56.5183 -237.41 30.5352 PRESSAVG: 48327500 -42.7891 60.8764 -20.5711 60.8764 13.618 -41.1302 -20.5711 -41.1302 35.5563 GPRESSAVG: 48327500 -41.8899 59.465 -20.2357 60.9542 15.0825 -40.7687 -19.868 -41.6155 36.9901 TIMING: 48327500 CPU: 49633.4, 0.00843918/step Wall: 49633.4, 0.00843918/step, 3.9207 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48327500 1834.3585 10394.8209 6855.9569 78.8720 -68266.3082 -152.5955 0.0000 0.0000 21877.3915 -27377.5039 309.2082 -49254.8954 -27205.6217 310.0960 396.6312 436.5591 310252.4691 2.1284 3.3942 LDB: ============= START OF LOAD BALANCING ============== 49638.7 LDB: ============== END OF LOAD BALANCING =============== 49638.7 LDB: =============== DONE WITH MIGRATION ================ 49638.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49639 LDB: Largest compute 490 load 0.043306 is 14.4% of average load 0.299986 LDB: Average compute 0.010233 is 3.4% of average load 0.299986 LDB: TIME 49639 LOAD: AVG 0.299986 MAX 0.324461 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49639 LOAD: AVG 0.299986 MAX 0.324461 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49639 LOAD: AVG 0.299986 MAX 0.315933 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49639 LDB: =============== DONE WITH MIGRATION ================ 49639 Info: useSync: 1 useProxySync: 0 PRESSURE: 48328000 -461.241 145.13 46.2316 145.13 -379.796 255.945 46.2316 255.945 -287.196 GPRESSURE: 48328000 -374.831 46.8007 -95.8804 150.301 -450.33 358.9 67.7676 336.489 -269.659 PRESSAVG: 48328000 -19.0463 20.8547 -64.1329 20.8547 -15.8583 21.222 -64.1329 21.222 24.9893 GPRESSAVG: 48328000 -20.5647 22.7627 -65.0158 23.3276 -15.7837 21.0611 -64.3507 21.2562 25.2533 TIMING: 48328000 CPU: 49637.6, 0.00843332/step Wall: 49637.6, 0.00843332/step, 3.91681 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48328000 1922.1623 10363.3017 6822.7075 80.8580 -68067.0947 -530.8219 0.0000 0.0000 21848.9757 -27559.9115 308.8066 -49408.8871 -27390.1453 309.6035 -376.0773 -364.9401 311323.5661 -3.3051 -3.6983 PRESSURE: 48328500 -558.558 30.9601 -234.249 30.9601 -242.844 126.676 -234.249 126.676 -221.32 GPRESSURE: 48328500 -361.123 -70.6653 -449.337 -13.8778 -253.936 94.1892 -130.312 415.489 -287.295 PRESSAVG: 48328500 -40.5016 44.8575 -48.2827 44.8575 4.41307 51.5865 -48.2827 51.5865 -23.5584 GPRESSAVG: 48328500 -39.4094 46.761 -48.2128 43.5069 3.12949 50.1104 -47.6901 51.602 -25.1831 TIMING: 48328500 CPU: 49641.8, 0.00836976/step Wall: 49641.8, 0.00836976/step, 3.88612 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48328500 1887.1219 10501.4693 6811.3921 100.6417 -67990.8596 -671.4621 0.0000 0.0000 21883.7613 -27477.9353 309.2983 -49361.6966 -27307.9377 309.4367 -340.9071 -300.7850 311066.9415 -19.8823 -20.4877 PRESSURE: 48329000 -5.3685 -30.0753 13.9304 -30.0753 -220.614 105.045 13.9304 105.045 -404.877 GPRESSURE: 48329000 107.055 -55.0965 -37.0442 -225.96 -203.178 220.766 -86.5775 145.11 -406.611 PRESSAVG: 48329000 25.5128 76.1743 -42.1823 76.1743 -15.4929 -32.3443 -42.1823 -32.3443 9.47474 GPRESSAVG: 48329000 24.1165 75.0453 -42.068 75.9014 -15.2239 -33.1003 -42.665 -32.3261 9.42998 TIMING: 48329000 CPU: 49646, 0.0083904/step Wall: 49646, 0.0083904/step, 3.89454 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48329000 1858.2145 10269.5315 6866.2636 83.1149 -68034.8643 -483.9073 0.0000 0.0000 21934.1963 -27507.4507 310.0111 -49441.6470 -27335.7266 309.6160 -210.2866 -167.5778 311951.7844 6.4982 6.1075 PRESSURE: 48329500 25.9971 -196.655 -73.8809 -196.655 481.831 202.435 -73.8809 202.435 444.767 GPRESSURE: 48329500 54.0422 -112.643 -82.8965 18.4468 351.484 431.328 -68.7983 110.749 632.446 PRESSAVG: 48329500 -8.14086 43.864 20.3913 43.864 63.139 -6.69802 20.3913 -6.69802 -1.23162 GPRESSAVG: 48329500 -6.97034 42.9154 23.0985 42.8771 64.1951 -5.61247 19.7731 -7.99021 -0.634923 TIMING: 48329500 CPU: 49650.1, 0.00835212/step Wall: 49650.1, 0.00835212/step, 3.87562 hours remaining, 3875.628906 MB of memory in use. ENERGY: 48329500 1812.7052 10376.3151 6819.1250 87.5835 -67724.5155 -672.0642 0.0000 0.0000 21974.8477 -27326.0032 310.5856 -49300.8509 -27163.6873 310.1412 317.5316 345.9908 311230.2787 17.9222 18.8633 LDB: ============= START OF LOAD BALANCING ============== 49652.1 LDB: ============== END OF LOAD BALANCING =============== 49652.1 LDB: =============== DONE WITH MIGRATION ================ 49652.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49652.4 LDB: Largest compute 1414 load 0.041556 is 13.9% of average load 0.299082 LDB: Average compute 0.010201 is 3.4% of average load 0.299082 LDB: TIME 49652.4 LOAD: AVG 0.299082 MAX 0.322948 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.63 MB LDB: TIME 49652.4 LOAD: AVG 0.299082 MAX 0.322948 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: TIME 49652.4 LOAD: AVG 0.299082 MAX 0.315465 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3875.63 MB LDB: ============== END OF LOAD BALANCING =============== 49652.4 LDB: =============== DONE WITH MIGRATION ================ 49652.5 Info: useSync: 1 useProxySync: 0 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 -385.88 178.962 -473.189 178.962 -115.337 84.9741 -473.189 84.9741 -132.887 GPRESSURE: 48330000 -306.168 291.713 -85.1816 264.859 -105.494 46.7578 -540.701 5.54587 -216.601 PRESSAVG: 48330000 -49.3516 29.7073 -60.4496 29.7073 108.213 -11.0036 -60.4496 -11.0036 -40.3149 GPRESSAVG: 48330000 -49.7203 29.91 -62.5029 28.1258 108.595 -13.5341 -61.086 -10.1448 -39.0072 TIMING: 48330000 CPU: 49654.4, 0.00844047/step Wall: 49654.4, 0.00844048/step, 3.91544 hours remaining, 3881.628906 MB of memory 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 1872.4586 10351.6910 6864.4694 83.6514 -67592.7830 -812.8828 0.0000 0.0000 22028.7698 -27204.6255 311.3478 -49233.3954 -27030.7714 310.3066 -211.3676 -209.4213 310476.4928 6.1820 6.6224 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48330000 PRESSURE: 48330500 319.772 34.7223 -185.447 34.7223 5.25286 -67.8594 -185.447 -67.8594 -966.205 GPRESSURE: 48330500 299.287 -17.4456 -191.834 -30.5587 -59.5059 -188.039 -88.7319 245.817 -795.464 PRESSAVG: 48330500 55.2726 -6.84149 -57.991 -6.84149 -55.9085 13.419 -57.991 13.419 24.2485 GPRESSAVG: 48330500 53.8913 -4.20788 -59.8134 -8.49913 -54.7371 12.3916 -56.7564 13.9871 23.42 TIMING: 48330500 CPU: 49658.6, 0.0084124/step Wall: 49658.6, 0.0084124/step, 3.90125 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48330500 1898.1761 10372.2258 6835.0615 86.4283 -67662.4491 -708.2390 0.0000 0.0000 21883.9911 -27294.8052 309.3015 -49178.7964 -27124.6605 310.3079 -213.7268 -185.2276 311435.1904 7.8709 7.5247 PRESSURE: 48331000 -221.467 -316.835 -179.229 -316.835 -165.374 50.3664 -179.229 50.3664 -178.449 GPRESSURE: 48331000 -154.345 -107.353 -202.787 -225.044 -315.471 119.733 128.464 249.518 -57.4241 PRESSAVG: 48331000 -25.7058 -0.317592 34.4131 -0.317592 25.6992 17.2124 34.4131 17.2124 -15.262 GPRESSAVG: 48331000 -23.2588 0.92567 33.8918 0.300638 27.19 18.9736 34.4742 18.3042 -14.4099 TIMING: 48331000 CPU: 49662.8, 0.00844684/step Wall: 49662.8, 0.00844684/step, 3.91605 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48331000 1840.8261 10384.7185 6875.1406 89.2335 -67467.4806 -834.8446 0.0000 0.0000 22028.2592 -27084.1474 311.3405 -49112.4067 -26899.0806 310.9345 -188.4299 -175.7467 310843.9927 -5.0895 -3.4929 LDB: ============= START OF LOAD BALANCING ============== 49665.6 LDB: ============== END OF LOAD BALANCING =============== 49665.6 LDB: =============== DONE WITH MIGRATION ================ 49665.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49665.9 LDB: Largest compute 3195 load 0.041280 is 13.7% of average load 0.300613 LDB: Average compute 0.010220 is 3.4% of average load 0.300613 LDB: TIME 49665.9 LOAD: AVG 0.300613 MAX 0.324267 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 49665.9 LOAD: AVG 0.300613 MAX 0.324267 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 49665.9 LOAD: AVG 0.300613 MAX 0.317081 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 49665.9 LDB: =============== DONE WITH MIGRATION ================ 49665.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48331500 -197.469 15.5763 -201.676 15.5763 -1076.54 219.915 -201.676 219.915 35.203 GPRESSURE: 48331500 -239.171 186.203 -181.086 -11.9442 -995.089 65.735 59.1632 69.1024 74.7688 PRESSAVG: 48331500 13.2003 29.8594 -10.3778 29.8594 -88.7535 29.6832 -10.3778 29.6832 -1.63696 GPRESSAVG: 48331500 14.1079 29.6888 -9.49447 29.048 -88.2984 28.3333 -12.3878 30.0673 -1.89125 TIMING: 48331500 CPU: 49667, 0.00843773/step Wall: 49667, 0.00843773/step, 3.91065 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48331500 1871.1934 10451.1733 6887.3500 84.0789 -67514.7361 -744.9637 0.0000 0.0000 22023.4662 -26942.4380 311.2728 -48965.9042 -26772.8651 312.4379 -412.9352 -386.4970 312319.9852 -25.7301 -25.3606 PRESSURE: 48332000 -291.539 24.2166 -58.0153 24.2166 -636.436 -92.3653 -58.0153 -92.3653 1.7033 GPRESSURE: 48332000 -472.955 121.133 -44.4875 158.878 -546.534 -38.8068 214.292 149.754 124.056 PRESSAVG: 48332000 15.6332 -9.25259 42.4952 -9.25259 1.39538 -21.3491 42.4952 -21.3491 -46.3993 GPRESSAVG: 48332000 15.6572 -8.03376 41.9436 -8.13403 3.75151 -21.399 41.8137 -23.247 -44.7714 TIMING: 48332000 CPU: 49671.2, 0.00845386/step Wall: 49671.2, 0.00845386/step, 3.91696 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48332000 1832.9278 10361.6924 6902.2064 74.1441 -67394.4769 -898.7746 0.0000 0.0000 21906.4217 -27215.8591 309.6185 -49122.2808 -27041.5503 311.1236 -308.7572 -298.4777 311476.8032 -9.7902 -8.4543 PRESSURE: 48332500 461.871 351.275 -219.51 351.275 232.782 292.139 -219.51 292.139 4.99836 GPRESSURE: 48332500 375.019 342.079 -218.349 352.244 497.499 230.016 -548.029 496.137 -100.082 PRESSAVG: 48332500 -18.943 -16.1733 33.0614 -16.1733 -3.44665 24.2096 33.0614 24.2096 -11.4522 GPRESSAVG: 48332500 -19.3931 -18.597 31.5629 -16.1991 -2.4583 24.2342 34.1574 22.1714 -9.23682 TIMING: 48332500 CPU: 49675.5, 0.00849305/step Wall: 49675.5, 0.00849305/step, 3.93393 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48332500 1843.1911 10363.1467 6814.7844 87.0174 -67759.0518 -715.7433 0.0000 0.0000 21975.6770 -27390.9785 310.5974 -49366.6555 -27213.6124 309.9993 233.2171 257.4784 309781.9020 -11.2806 -10.3627 LDB: ============= START OF LOAD BALANCING ============== 49679.1 LDB: ============== END OF LOAD BALANCING =============== 49679.1 LDB: =============== DONE WITH MIGRATION ================ 49679.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49679.5 LDB: Largest compute 1532 load 0.042791 is 14.2% of average load 0.300947 LDB: Average compute 0.010246 is 3.4% of average load 0.300947 LDB: TIME 49679.5 LOAD: AVG 0.300947 MAX 0.335231 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 49679.5 LOAD: AVG 0.300947 MAX 0.335231 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 49679.5 LOAD: AVG 0.300947 MAX 0.316758 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 49679.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49679.5 PRESSURE: 48333000 -40.4784 69.0034 150.173 69.0034 -486.84 -171.055 150.173 -171.055 -260.381 GPRESSURE: 48333000 130.509 60.0107 339.573 170.994 -374.692 -110.234 -7.48084 19.1871 -337.371 PRESSAVG: 48333000 22.9321 45.696 59.8026 45.696 -35.8298 30.0443 59.8026 30.0443 17.9665 GPRESSAVG: 48333000 21.1766 46.2775 58.3199 45.843 -37.302 29.2113 57.7451 32.095 20.0813 TIMING: 48333000 CPU: 49679.7, 0.0084608/step Wall: 49679.7, 0.0084608/step, 3.91782 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48333000 1864.9752 10353.5369 6833.8367 67.4920 -67694.8699 -725.9660 0.0000 0.0000 22136.7269 -27164.2682 312.8736 -49300.9951 -26986.2617 309.8311 -262.5663 -193.8512 310330.5397 1.6896 1.3186 PRESSURE: 48333500 -428.705 286.217 259.704 286.217 -119.553 211.082 259.704 211.082 -355.129 GPRESSURE: 48333500 -280.96 505.129 47.0751 152.477 -372.286 66.8674 178.845 154.142 -262.609 PRESSAVG: 48333500 -20.531 43.4598 -41.4926 43.4598 28.0618 -32.5846 -41.4926 -32.5846 4.4571 GPRESSAVG: 48333500 -18.1648 43.5665 -42.4887 42.5322 26.2477 -31.5392 -41.0232 -31.4419 5.48413 TIMING: 48333500 CPU: 49683.9, 0.00841277/step Wall: 49683.9, 0.00841277/step, 3.89441 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48333500 1853.6984 10414.0127 6891.8960 90.7722 -67729.4498 -864.6502 0.0000 0.0000 22185.6660 -27158.0548 313.5653 -49343.7208 -26980.9404 310.0936 -301.1288 -305.2849 310588.7739 3.9960 4.5223 PRESSURE: 48334000 462.151 354.212 -3.39125 354.212 -542.278 74.2249 -3.39125 74.2249 277.34 GPRESSURE: 48334000 432.536 440.372 -206.303 456.628 -339.402 -78.0019 68.6937 -63.6614 204.168 PRESSAVG: 48334000 8.36554 75.0425 -82.3546 75.0425 -80.8352 6.53157 -82.3546 6.53157 -1.93906 GPRESSAVG: 48334000 7.79107 75.9138 -82.1886 77.4814 -77.6564 6.99475 -83.4318 5.29416 -1.5641 TIMING: 48334000 CPU: 49688.1, 0.00839818/step Wall: 49688.1, 0.00839818/step, 3.88649 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48334000 1876.0875 10422.7687 6828.4112 85.4781 -68024.5606 -591.4459 0.0000 0.0000 22132.2628 -27270.9982 312.8105 -49403.2610 -27094.0463 311.0925 65.7373 99.1006 309843.4051 -24.8029 -23.8098 LDB: ============= START OF LOAD BALANCING ============== 49692.6 LDB: ============== END OF LOAD BALANCING =============== 49692.6 LDB: =============== DONE WITH MIGRATION ================ 49692.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49692.9 LDB: Largest compute 140 load 0.041166 is 13.7% of average load 0.300279 LDB: Average compute 0.010223 is 3.4% of average load 0.300279 LDB: TIME 49692.9 LOAD: AVG 0.300279 MAX 0.323777 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 49692.9 LOAD: AVG 0.300279 MAX 0.323777 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 49692.9 LOAD: AVG 0.300279 MAX 0.316161 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 49692.9 LDB: =============== DONE WITH MIGRATION ================ 49693 Info: useSync: 1 useProxySync: 0 PRESSURE: 48334500 483.579 300.599 -379.053 300.599 -78.8016 136.853 -379.053 136.853 -165.565 GPRESSURE: 48334500 507.31 88.0694 -342.592 406.996 -1.63832 160.644 -304.913 -105.658 -191.218 PRESSAVG: 48334500 6.29952 5.64789 24.1226 5.64789 15.3189 3.77201 24.1226 3.77201 -0.123232 GPRESSAVG: 48334500 7.66999 6.1329 24.9774 6.00048 11.3205 5.22354 22.55 2.97605 0.591687 TIMING: 48334500 CPU: 49692.3, 0.00842848/step Wall: 49692.3, 0.00842848/step, 3.89934 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48334500 1914.0680 10432.6300 6817.3492 84.1551 -67819.4499 -621.5703 0.0000 0.0000 22035.0239 -27157.7940 311.4362 -49192.8179 -26993.7175 310.8215 79.7375 104.8179 311871.9439 7.1651 6.5274 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 -119.338 194.077 -161.093 194.077 -701.62 298.321 -161.093 298.321 23.0612 GPRESSURE: 48335000 -24.2934 220.803 -104.58 175.968 -764.675 175.848 -341.177 -1.17256 94.7197 PRESSAVG: 48335000 -17.1795 -0.32633 -66.1366 -0.32633 -38.2587 -55.0512 -66.1366 -55.0512 -32.9971 GPRESSAVG: 48335000 -18.8973 -0.753305 -67.4294 -0.164057 -37.3792 -55.933 -65.7673 -54.1412 -32.0668 TIMING: 48335000 CPU: 49696.5, 0.0084159/step Wall: 49696.5, 0.0084159/step, 3.89235 hours remaining, 3881.628906 MB of memory 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 1859.1286 10298.0352 6843.6901 73.9765 -67496.0411 -628.1697 0.0000 0.0000 21843.9792 -27205.4012 308.7360 -49049.3804 -27039.0693 310.0754 -265.9655 -231.4164 311239.9717 -29.4784 -29.4478 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48335000 PRESSURE: 48335500 -840.418 33.9879 179.768 33.9879 -172.284 106.351 179.768 106.351 -400.918 GPRESSURE: 48335500 -780.63 112.047 33.4627 198.586 -249.467 117.733 157.607 68.2027 -369.771 PRESSAVG: 48335500 -19.7992 16.7895 14.2362 16.7895 2.55699 34.4082 14.2362 34.4082 -7.47996 GPRESSAVG: 48335500 -20.2219 17.1472 15.3393 17.6999 2.81573 35.131 13.3064 35.2147 -6.34635 TIMING: 48335500 CPU: 49700.7, 0.00840466/step Wall: 49700.7, 0.00840466/step, 3.88599 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48335500 1863.9821 10426.5165 6838.7830 87.6490 -67813.2192 -606.0551 0.0000 0.0000 21851.8137 -27350.5301 308.8467 -49202.3437 -27178.9432 309.6475 -471.2068 -466.6225 310613.3476 -8.2407 -7.9175 LDB: ============= START OF LOAD BALANCING ============== 49706.1 LDB: ============== END OF LOAD BALANCING =============== 49706.1 LDB: =============== DONE WITH MIGRATION ================ 49706.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49706.4 LDB: Largest compute 2865 load 0.040978 is 13.6% of average load 0.301095 LDB: Average compute 0.010277 is 3.4% of average load 0.301095 LDB: TIME 49706.4 LOAD: AVG 0.301095 MAX 0.323148 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 49706.4 LOAD: AVG 0.301095 MAX 0.323148 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 49706.4 LOAD: AVG 0.301095 MAX 0.3175 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 49706.4 LDB: =============== DONE WITH MIGRATION ================ 49706.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48336000 -435.437 185.276 -115.051 185.276 131.842 -84.8721 -115.051 -84.8721 -388.414 GPRESSURE: 48336000 -383.064 410.312 18.4677 -27.5766 192.277 -110.264 -211.017 -181.371 -449.565 PRESSAVG: 48336000 18.1878 22.3688 30.2761 22.3688 -31.1425 -61.0243 30.2761 -61.0243 21.7081 GPRESSAVG: 48336000 17.0019 22.0109 29.5686 25.3892 -34.1069 -62.0972 31.6648 -60.5668 20.9556 TIMING: 48336000 CPU: 49704.9, 0.00840313/step Wall: 49704.9, 0.00840313/step, 3.88411 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48336000 1853.8413 10327.9020 6873.1759 84.7603 -67574.1296 -881.4387 0.0000 0.0000 22100.5524 -27215.3363 312.3623 -49315.8887 -27040.6714 310.3985 -230.6697 -213.4508 310530.3001 2.9178 1.2835 PRESSURE: 48336500 -256.253 376.196 265.845 376.196 -1139.36 -69.0549 265.845 -69.0549 32.0006 GPRESSURE: 48336500 -232.221 319.035 327.275 160.425 -1183.28 66.916 94.1358 -66.8846 32.2234 PRESSAVG: 48336500 -54.3656 26.2896 18.1939 26.2896 -6.22092 -65.2463 18.1939 -65.2463 3.14688 GPRESSAVG: 48336500 -53.5136 25.5128 19.0234 27.2381 -5.02362 -64.3672 18.0207 -64.2741 2.55633 TIMING: 48336500 CPU: 49709.1, 0.00840066/step Wall: 49709.1, 0.00840066/step, 3.8818 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48336500 1845.3324 10441.7351 6873.2806 73.2960 -67780.5723 -687.7829 0.0000 0.0000 22132.1039 -27102.6072 312.8082 -49234.7111 -26927.8839 310.7032 -454.5371 -461.0912 311484.7596 -19.1466 -18.6603 PRESSURE: 48337000 146.3 295.381 -139.712 295.381 304.529 3.85839 -139.712 3.85839 -265.523 GPRESSURE: 48337000 130.124 185.911 -214.412 202.808 323.84 26.835 -34.7375 -74.2322 -230.998 PRESSAVG: 48337000 10.3137 -26.0325 20.9767 -26.0325 10.7587 -35.9967 20.9767 -35.9967 -27.491 GPRESSAVG: 48337000 12.1073 -26.9155 21.4574 -25.2349 9.42008 -35.2906 18.8778 -37.3328 -27.6194 TIMING: 48337000 CPU: 49713.4, 0.00846059/step Wall: 49713.4, 0.00846059/step, 3.90832 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48337000 1822.8447 10378.2595 6829.2585 80.7715 -67871.0266 -724.2457 0.0000 0.0000 22001.4084 -27482.7296 310.9610 -49484.1380 -27307.0696 309.8539 61.7685 74.3218 309993.9856 -2.1396 -2.0307 PRESSURE: 48337500 -147.395 86.2905 -181.304 86.2905 -225.672 247.481 -181.304 247.481 437.56 GPRESSURE: 48337500 -87.9699 9.94741 49.682 317.979 -336.905 224.737 -139.363 114.828 488.594 PRESSAVG: 48337500 71.0699 23.1544 26.7221 23.1544 -83.6339 -3.06235 26.7221 -3.06235 -6.51657 GPRESSAVG: 48337500 69.8237 22.8314 27.1132 21.424 -84.4159 -1.65696 26.3739 -5.33042 -5.48256 TIMING: 48337500 CPU: 49717.6, 0.00854223/step Wall: 49717.6, 0.00854223/step, 3.94485 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48337500 1877.1049 10369.1118 6876.5660 88.5644 -67927.4790 -580.4716 0.0000 0.0000 21888.0237 -27408.5797 309.3585 -49296.6035 -27236.2663 309.7766 21.4979 21.2399 310811.4277 -6.3602 -6.6916 LDB: ============= START OF LOAD BALANCING ============== 49719.6 LDB: ============== END OF LOAD BALANCING =============== 49719.6 LDB: =============== DONE WITH MIGRATION ================ 49719.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49720 LDB: Largest compute 2961 load 0.042022 is 14.0% of average load 0.300710 LDB: Average compute 0.010252 is 3.4% of average load 0.300710 LDB: TIME 49720 LOAD: AVG 0.30071 MAX 0.326799 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 49720 LOAD: AVG 0.30071 MAX 0.326799 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 49720 LOAD: AVG 0.30071 MAX 0.316873 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 49720 LDB: =============== DONE WITH MIGRATION ================ 49720 Info: useSync: 1 useProxySync: 0 PRESSURE: 48338000 -182.152 251.715 19.43 251.715 -574.265 -326.722 19.43 -326.722 -1018.71 GPRESSURE: 48338000 -184.706 290.732 -118.74 298.289 -448.887 -391.468 120.239 -164.484 -1033.56 PRESSAVG: 48338000 36.7496 6.38499 16.133 6.38499 -14.8619 35.0353 16.133 35.0353 22.8514 GPRESSAVG: 48338000 38.5147 6.02759 14.6511 4.15973 -15.661 32.9185 17.3232 34.6093 21.2274 TIMING: 48338000 CPU: 49721.9, 0.00843083/step Wall: 49721.9, 0.00843083/step, 3.89223 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48338000 1925.3112 10422.7115 6830.2171 87.7131 -67709.8667 -703.3785 0.0000 0.0000 21913.3771 -27233.9152 309.7168 -49147.2924 -27060.7859 310.5287 -591.7091 -555.7162 310683.1537 14.9130 14.6937 PRESSURE: 48338500 -468.913 -148.111 101.121 -148.111 194.959 80.5729 101.121 80.5729 624.656 GPRESSURE: 48338500 -359.358 -292.189 10.2645 -126.109 365.273 240.94 57.78 -79.4467 391.813 PRESSAVG: 48338500 91.9714 -16.4083 61.6663 -16.4083 -26.5586 -20.8257 61.6663 -20.8257 -3.04709 GPRESSAVG: 48338500 92.2594 -17.2957 59.6432 -15.0472 -28.2962 -18.5894 61.0796 -22.1359 -3.69484 TIMING: 48338500 CPU: 49726.1, 0.0084283/step Wall: 49726.1, 0.00842829/step, 3.88989 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48338500 1915.4261 10494.0900 6894.0585 90.3648 -67673.1534 -661.0128 0.0000 0.0000 21834.0774 -27106.1494 308.5960 -48940.2268 -26935.5495 311.2924 116.9005 132.5763 310335.2614 20.7886 20.0895 PRESSURE: 48339000 -744.668 214.629 -260.867 214.629 -240.246 8.59447 -260.867 8.59447 -228.745 GPRESSURE: 48339000 -757.972 148.683 -195.374 266.727 -72.5827 19.7015 -37.2707 -148.889 -277.737 PRESSAVG: 48339000 21.4283 -26.9605 -51.5553 -26.9605 -2.27363 -1.66725 -51.5553 -1.66725 18.9035 GPRESSAVG: 48339000 21.8247 -24.1751 -50.0199 -27.341 -3.44495 -1.90827 -52.3025 1.36378 18.7636 TIMING: 48339000 CPU: 49730.3, 0.00845077/step Wall: 49730.3, 0.00845077/step, 3.89909 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48339000 1851.8737 10283.5225 6865.0285 93.7493 -67667.3209 -738.8691 0.0000 0.0000 22037.1737 -27274.8423 311.4665 -49312.0159 -27098.3700 309.7276 -404.5528 -369.4304 310309.3257 12.6860 12.3811 LDB: ============= START OF LOAD BALANCING ============== 49733.1 LDB: ============== END OF LOAD BALANCING =============== 49733.1 LDB: =============== DONE WITH MIGRATION ================ 49733.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49733.4 LDB: Largest compute 2961 load 0.045079 is 15.0% of average load 0.300136 LDB: Average compute 0.010261 is 3.4% of average load 0.300136 LDB: TIME 49733.5 LOAD: AVG 0.300136 MAX 0.324337 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 49733.5 LOAD: AVG 0.300136 MAX 0.324337 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 49733.5 LOAD: AVG 0.300136 MAX 0.316308 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 49733.5 LDB: =============== DONE WITH MIGRATION ================ 49733.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48339500 -1057.87 -133.798 57.2745 -133.798 -708.927 -86.7478 57.2745 -86.7478 -429.655 GPRESSURE: 48339500 -1122.1 -46.6765 200.878 12.4936 -663.259 -215.703 35.4255 99.7361 -408.521 PRESSAVG: 48339500 19.201 -0.995976 -25.1932 -0.995976 -23.8006 -25.8823 -25.1932 -25.8823 -3.64045 GPRESSAVG: 48339500 17.2842 -2.87818 -25.6044 1.05411 -23.4932 -26.3473 -23.4402 -25.5419 -1.92022 TIMING: 48339500 CPU: 49734.5, 0.00848844/step Wall: 49734.5, 0.00848844/step, 3.91529 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48339500 1910.2297 10358.5134 6874.8254 77.3779 -67470.8414 -849.4400 0.0000 0.0000 22025.2281 -27074.1069 311.2977 -49099.3350 -26907.9039 310.6839 -732.1517 -731.2939 310924.5256 -2.7467 -2.7097 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 119.683 125.824 254.285 125.824 219.986 30.6061 254.285 30.6061 139.728 GPRESSURE: 48340000 117.069 22.2255 268.624 -24.4427 200.492 290.046 138.08 -200.284 174.513 PRESSAVG: 48340000 58.6922 16.1536 75.0977 16.1536 -23.194 -0.189435 75.0977 -0.189435 -13.3708 GPRESSAVG: 48340000 57.957 17.3886 76.4692 16.0099 -22.096 2.17308 73.2594 -0.730504 -13.3209 TIMING: 48340000 CPU: 49738.8, 0.00849772/step Wall: 49738.8, 0.00849772/step, 3.91839 hours remaining, 3881.628906 MB of memory 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 1849.6652 10360.5769 6860.4637 79.2051 -67926.8904 -596.9780 0.0000 0.0000 22094.3401 -27279.6175 312.2745 -49373.9576 -27116.2963 310.5118 159.7987 164.0247 309939.4735 7.3758 7.5134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48340000 PRESSURE: 48340500 -106.936 -175.854 77.6503 -175.854 -616.891 -485.984 77.6503 -485.984 145.042 GPRESSURE: 48340500 46.6026 -251.71 -21.7913 63.4557 -619.035 -435.919 128.238 -350.802 -34.1993 PRESSAVG: 48340500 -5.63499 25.8064 56.3465 25.8064 -1.7622 1.84809 56.3465 1.84809 -15.3176 GPRESSAVG: 48340500 -6.76934 26.0383 54.5064 25.8081 -1.81175 -0.0274867 57.7179 3.03553 -15.768 TIMING: 48340500 CPU: 49743, 0.00850048/step Wall: 49743, 0.00850048/step, 3.91848 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48340500 1858.8756 10276.3830 6897.2934 80.0800 -67797.6415 -608.8749 0.0000 0.0000 21912.2664 -27381.6180 309.7011 -49293.8844 -27202.1677 309.4247 -192.9284 -202.2107 311694.3851 -7.5716 -8.1164 LDB: ============= START OF LOAD BALANCING ============== 49746.7 LDB: ============== END OF LOAD BALANCING =============== 49746.7 LDB: =============== DONE WITH MIGRATION ================ 49746.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49747 LDB: Largest compute 2961 load 0.042167 is 14.1% of average load 0.299914 LDB: Average compute 0.010249 is 3.4% of average load 0.299914 LDB: TIME 49747 LOAD: AVG 0.299914 MAX 0.323192 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 49747 LOAD: AVG 0.299914 MAX 0.323192 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 49747 LOAD: AVG 0.299914 MAX 0.316393 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 49747 LDB: =============== DONE WITH MIGRATION ================ 49747 Info: useSync: 1 useProxySync: 0 PRESSURE: 48341000 645.93 -356.34 580.007 -356.34 407.392 -24.8308 580.007 -24.8308 -321.133 GPRESSURE: 48341000 681.827 -299.029 689.031 -201.839 410.019 153.198 375.263 -43.0636 -153.318 PRESSAVG: 48341000 -41.9658 20.4981 66.473 20.4981 55.3246 -14.224 66.473 -14.224 7.8817 GPRESSAVG: 48341000 -41.383 20.7928 69.5641 21.5397 54.9617 -12.5866 67.1038 -15.9222 6.98635 TIMING: 48341000 CPU: 49747.3, 0.00845884/step Wall: 49747.3, 0.00845884/step, 3.89811 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48341000 1856.8427 10287.0511 6929.1300 80.4091 -67705.9881 -647.0525 0.0000 0.0000 21968.4078 -27231.1999 310.4946 -49199.6077 -27070.6501 309.8088 244.0631 312.8424 310430.7805 7.0802 6.8550 PRESSURE: 48341500 470.198 -131.157 290.54 -131.157 536.809 -293.34 290.54 -293.34 571.402 GPRESSURE: 48341500 697.854 -111.771 303.362 -115.458 526.749 -337.353 184.062 -302.571 306.355 PRESSAVG: 48341500 6.88842 -19.7517 69.394 -19.7517 -35.5658 53.1767 69.394 53.1767 3.43879 GPRESSAVG: 48341500 6.60099 -20.288 68.5673 -18.552 -36.833 54.2469 70.4294 53.7908 3.15188 TIMING: 48341500 CPU: 49751.5, 0.0084344/step Wall: 49751.5, 0.0084344/step, 3.88568 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48341500 1872.9738 10351.5587 6892.9707 77.2264 -68171.2726 -408.7116 0.0000 0.0000 21893.5574 -27491.6972 309.4367 -49385.2546 -27325.4451 309.9221 526.1364 510.3196 310878.0642 -8.4129 -9.0267 PRESSURE: 48342000 -578.811 9.83866 160.909 9.83866 108.448 507.765 160.909 507.765 -145.084 GPRESSURE: 48342000 -379.748 170.554 111.665 -49.5708 27.217 656.128 122.772 257.996 -129.025 PRESSAVG: 48342000 -21.7968 0.74806 -2.44609 0.74806 -33.2694 -25.4635 -2.44609 -25.4635 -4.45789 GPRESSAVG: 48342000 -22.916 2.41399 -2.69774 0.0950799 -32.3545 -26.0755 -3.78788 -24.9405 -5.75349 TIMING: 48342000 CPU: 49755.7, 0.00847803/step Wall: 49755.7, 0.00847804/step, 3.90461 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48342000 1863.5203 10310.9986 6826.4121 85.6049 -67945.8121 -518.6327 0.0000 0.0000 21857.9902 -27519.9186 308.9340 -49377.9088 -27352.9322 308.9009 -205.1487 -160.5188 312273.2030 -19.8414 -20.3413 LDB: ============= START OF LOAD BALANCING ============== 49760.2 LDB: ============== END OF LOAD BALANCING =============== 49760.2 LDB: =============== DONE WITH MIGRATION ================ 49760.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49760.6 LDB: Largest compute 167 load 0.041329 is 13.8% of average load 0.299059 LDB: Average compute 0.010242 is 3.4% of average load 0.299059 LDB: TIME 49760.6 LOAD: AVG 0.299059 MAX 0.328835 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 49760.6 LOAD: AVG 0.299059 MAX 0.328835 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 49760.6 LOAD: AVG 0.299059 MAX 0.314942 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 49760.6 LDB: =============== DONE WITH MIGRATION ================ 49760.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48342500 86.1887 126.91 63.4625 126.91 -437.147 -230.615 63.4625 -230.615 9.65301 GPRESSURE: 48342500 -8.05374 44.6498 281.139 154.113 -295.834 -155.915 154.062 -355.021 64.2499 PRESSAVG: 48342500 0.341622 -56.8089 22.5241 -56.8089 -7.79966 -0.773594 22.5241 -0.773594 5.37468 GPRESSAVG: 48342500 0.657848 -58.1592 23.23 -57.362 -6.4838 -1.75817 23.3492 0.575684 4.0501 TIMING: 48342500 CPU: 49760, 0.0084721/step Wall: 49760, 0.0084721/step, 3.90069 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48342500 1813.4758 10363.9324 6872.4497 73.4966 -67973.3070 -526.9182 0.0000 0.0000 21920.2842 -27456.5866 309.8145 -49376.8708 -27279.5464 309.1816 -113.7686 -79.8792 311368.0781 -0.6945 -0.5919 PRESSURE: 48343000 193.046 474.996 -157.679 474.996 -491.464 20.7675 -157.679 20.7675 -105.474 GPRESSURE: 48343000 217.895 405.238 -63.7207 336.422 -684.02 60.4217 -40.5376 352.449 42.9317 PRESSAVG: 48343000 -5.45531 -17.8438 25.9692 -17.8438 -10.4975 5.40819 25.9692 5.40819 15.1879 GPRESSAVG: 48343000 -6.18695 -18.9221 24.3516 -16.7646 -10.4911 5.90832 26.6471 4.89991 15.8356 TIMING: 48343000 CPU: 49764.2, 0.00842838/step Wall: 49764.2, 0.00842838/step, 3.8794 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48343000 1882.9214 10368.2273 6876.2676 89.2914 -67927.8318 -600.3110 0.0000 0.0000 22126.1518 -27185.2833 312.7241 -49311.4351 -27016.2392 311.3357 -134.6309 -141.0645 310709.9853 -0.2550 -0.2808 PRESSURE: 48343500 221.944 -190.952 -69.291 -190.952 438.855 255.374 -69.291 255.374 -240.273 GPRESSURE: 48343500 219.271 -392.331 82.0099 -151.555 423.045 220.518 -174.526 296.249 -173.105 PRESSAVG: 48343500 32.6015 -41.8971 -57.6556 -41.8971 -46.417 -78.3676 -57.6556 -78.3676 8.37646 GPRESSAVG: 48343500 32.7076 -42.2664 -56.0246 -42.2279 -46.0892 -76.6267 -60.3213 -77.6255 7.19843 TIMING: 48343500 CPU: 49768.4, 0.00842326/step Wall: 49768.4, 0.00842326/step, 3.87587 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48343500 1901.2852 10498.0289 6886.8330 86.5421 -67929.1036 -521.8171 0.0000 0.0000 21876.0003 -27202.2312 309.1886 -49078.2315 -27029.0181 310.8530 140.1749 156.4040 311142.3728 -1.8130 -2.0611 LDB: ============= START OF LOAD BALANCING ============== 49773.7 LDB: ============== END OF LOAD BALANCING =============== 49773.7 LDB: =============== DONE WITH MIGRATION ================ 49773.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49774.1 LDB: Largest compute 140 load 0.043238 is 14.3% of average load 0.301661 LDB: Average compute 0.010277 is 3.4% of average load 0.301661 LDB: TIME 49774.1 LOAD: AVG 0.301661 MAX 0.325888 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 49774.1 LOAD: AVG 0.301661 MAX 0.325888 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 49774.1 LOAD: AVG 0.301661 MAX 0.318169 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 49774.1 LDB: =============== DONE WITH MIGRATION ================ 49774.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48344000 400.018 -236.544 -142.377 -236.544 612.237 -243.494 -142.377 -243.494 -107.944 GPRESSURE: 48344000 459.992 -169.207 31.784 -452.143 652.102 -336.147 12.4674 75.8921 -102.888 PRESSAVG: 48344000 -25.9111 -14.6309 -11.9905 -14.6309 -17.8009 -68.7573 -11.9905 -68.7573 -15.0935 GPRESSAVG: 48344000 -26.2835 -12.597 -12.4413 -14.795 -16.7393 -69.7075 -12.1818 -70.3766 -13.3496 TIMING: 48344000 CPU: 49772.6, 0.00846431/step Wall: 49772.6, 0.00846431/step, 3.89358 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48344000 1851.1591 10371.2231 6850.0602 87.5041 -68007.2852 -586.4452 0.0000 0.0000 21800.9544 -27632.8294 308.1279 -49433.7838 -27467.0188 309.3368 301.4367 336.4023 309557.5574 -19.6018 -18.7908 PRESSURE: 48344500 542.501 -87.6297 -282 -87.6297 -71.3396 362.263 -282 362.263 -307.776 GPRESSURE: 48344500 339.651 52.3679 -395.548 -57.7956 92.4703 265.703 -261.266 379.274 -249.422 PRESSAVG: 48344500 -58.6247 38.9466 -14.6422 38.9466 30.3038 3.88863 -14.6422 3.88863 -3.99158 GPRESSAVG: 48344500 -58.1055 40.5983 -15.3272 37.9591 30.8487 5.022 -14.9658 4.62631 -4.30647 TIMING: 48344500 CPU: 49776.8, 0.00841504/step Wall: 49776.8, 0.00841504/step, 3.86975 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48344500 1865.4770 10274.4361 6832.0642 79.4220 -67743.7855 -727.7511 0.0000 0.0000 21940.4834 -27479.6539 310.0999 -49420.1373 -27305.2421 308.6608 54.4619 60.9000 311103.1189 -10.7708 -10.5211 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 -102.154 -80.2437 -420.209 -80.2437 326.536 543.65 -420.209 543.65 211.94 GPRESSURE: 48345000 -110.539 -143.669 -433.69 -94.7389 463.171 361.201 -379.869 132.931 174.776 PRESSAVG: 48345000 -69.0073 15.2238 26.6029 15.2238 12.0171 -44.2546 26.6029 -44.2546 30.3069 GPRESSAVG: 48345000 -70.0273 14.6865 26.7517 12.6251 11.8249 -44.2242 30.3193 -46.4233 29.9671 TIMING: 48345000 CPU: 49781, 0.00844565/step Wall: 49781, 0.00844565/step, 3.88265 hours remaining, 3881.628906 MB of memory 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 1818.4331 10271.0557 6867.0554 86.1907 -67760.3114 -642.3876 0.0000 0.0000 21867.9364 -27492.0276 309.0746 -49359.9641 -27321.6439 309.1986 145.4404 175.8029 311776.0544 -8.8944 -9.4118 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48345000 PRESSURE: 48345500 350.42 -69.353 171.802 -69.353 -220.003 75.1393 171.802 75.1393 443.214 GPRESSURE: 48345500 371.4 -105.252 31.2294 -120.83 -244.72 0.424738 197.87 48.5182 444.161 PRESSAVG: 48345500 -11.3033 67.9904 5.23558 67.9904 30.9181 15.4556 5.23558 15.4556 32.5019 GPRESSAVG: 48345500 -9.77268 70.2671 4.26143 66.3215 31.682 14.6289 2.99143 16.4292 32.0562 TIMING: 48345500 CPU: 49785.3, 0.00844855/step Wall: 49785.3, 0.00844855/step, 3.88281 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48345500 1821.6626 10350.1129 6866.3474 76.7259 -67770.1711 -712.8333 0.0000 0.0000 22035.8055 -27332.3501 311.4472 -49368.1556 -27164.1416 309.7364 191.2102 190.2806 309736.8110 17.3722 17.9885 LDB: ============= START OF LOAD BALANCING ============== 49787.2 LDB: ============== END OF LOAD BALANCING =============== 49787.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49787.2 LDB: ============= START OF LOAD BALANCING ============== 49787.6 LDB: Largest compute 140 load 0.044006 is 14.6% of average load 0.301340 LDB: Average compute 0.010277 is 3.4% of average load 0.301340 LDB: TIME 49787.6 LOAD: AVG 0.30134 MAX 0.324512 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 49787.6 LOAD: AVG 0.30134 MAX 0.324512 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 49787.6 LOAD: AVG 0.30134 MAX 0.317568 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 49787.6 LDB: =============== DONE WITH MIGRATION ================ 49787.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48346000 -45.7711 -57.5775 -9.74765 -57.5775 385.176 -81.5956 -9.74765 -81.5956 254.064 GPRESSURE: 48346000 -46.5956 -14.2054 33.0177 -214.87 422.228 -88.7255 88.8619 -140.553 290.866 PRESSAVG: 48346000 -9.98932 48.5623 -1.58077 48.5623 -34.6506 64.4681 -1.58077 64.4681 -5.61096 GPRESSAVG: 48346000 -9.94718 47.2975 1.54055 49.2976 -33.1778 63.8669 -3.2796 64.8975 -6.22975 TIMING: 48346000 CPU: 49789.5, 0.0084704/step Wall: 49789.5, 0.0084704/step, 3.89168 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48346000 1859.8921 10372.7754 6850.8853 81.7890 -67519.1310 -719.6244 0.0000 0.0000 21925.8051 -27147.6085 309.8925 -49073.4136 -26975.2771 310.1514 197.8230 222.1662 312576.7622 -16.7503 -16.4516 PRESSURE: 48346500 -60.5783 195.781 -134.472 195.781 -111.095 142.947 -134.472 142.947 -142.152 GPRESSURE: 48346500 -9.78005 64.9928 -56.8502 224.358 -85.6627 217.574 -207.228 -117.249 -148.896 PRESSAVG: 48346500 7.67304 -0.397888 -23.111 -0.397888 28.6094 45.965 -23.111 45.965 -16.4252 GPRESSAVG: 48346500 8.9643 -0.172688 -22.5692 1.29659 27.0515 44.828 -24.0779 43.7413 -17.4299 TIMING: 48346500 CPU: 49793.7, 0.00844987/step Wall: 49793.7, 0.00844987/step, 3.88107 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48346500 1883.5817 10340.7947 6830.1566 88.0301 -67942.2929 -515.6165 0.0000 0.0000 22064.4095 -27250.9368 311.8515 -49315.3463 -27069.3101 310.6935 -104.6083 -81.4462 310232.5982 6.6191 6.1953 PRESSURE: 48347000 -121.186 -287.202 57.1194 -287.202 72.9213 233.994 57.1194 233.994 621.129 GPRESSURE: 48347000 -85.1923 -327.061 35.512 -117.298 61.4577 165.566 200.423 262.495 622.223 PRESSAVG: 48347000 -1.87072 8.6766 -55.4196 8.6766 10.1134 -30.1247 -55.4196 -30.1247 -19.0113 GPRESSAVG: 48347000 -1.00548 6.86096 -56.6703 8.85724 10.2279 -29.7902 -55.6281 -29.4667 -21.0632 TIMING: 48347000 CPU: 49798, 0.00844811/step Wall: 49798, 0.00844811/step, 3.87909 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48347000 1838.0177 10277.1577 6825.0475 80.2671 -67597.0352 -727.5240 0.0000 0.0000 21964.8266 -27339.2426 310.4440 -49304.0691 -27172.9522 309.7152 190.9546 199.4960 311359.6663 -3.5895 -3.9470 LDB: ============= START OF LOAD BALANCING ============== 49800.8 LDB: ============== END OF LOAD BALANCING =============== 49800.8 LDB: =============== DONE WITH MIGRATION ================ 49800.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49801.1 LDB: Largest compute 2961 load 0.043463 is 14.4% of average load 0.301773 LDB: Average compute 0.010261 is 3.4% of average load 0.301773 LDB: TIME 49801.1 LOAD: AVG 0.301773 MAX 0.323896 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 49801.1 LOAD: AVG 0.301773 MAX 0.323896 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 49801.1 LOAD: AVG 0.301773 MAX 0.317478 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 49801.1 LDB: =============== DONE WITH MIGRATION ================ 49801.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48347500 31.8441 -27.4324 -141.323 -27.4324 -483.654 -105.578 -141.323 -105.578 121.492 GPRESSURE: 48347500 -169.129 -131.033 -244.659 -302.239 -266.716 68.708 -119.265 -63.8227 143.362 PRESSAVG: 48347500 -33.9107 -17.2544 -38.6111 -17.2544 21.2667 -17.0667 -38.6111 -17.0667 1.63295 GPRESSAVG: 48347500 -33.7589 -16.489 -39.0146 -16.0781 20.6235 -17.0802 -40.9479 -17.3044 1.58039 TIMING: 48347500 CPU: 49802.2, 0.00843104/step Wall: 49802.2, 0.00843103/step, 3.87008 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48347500 1811.3821 10262.2062 6852.8302 71.6221 -67749.3929 -520.7078 0.0000 0.0000 21889.5861 -27382.4740 309.3806 -49272.0602 -27215.9524 309.8985 -110.1059 -97.4947 310972.0425 -3.6703 -3.8517 PRESSURE: 48348000 301.695 142.687 151.984 142.687 -85.3182 62.5027 151.984 62.5027 -192.896 GPRESSURE: 48348000 117.265 204.419 -81.3724 162.443 154.001 120.19 106.118 -26.716 -221.525 PRESSAVG: 48348000 24.9295 -4.22483 -19.3437 -4.22483 4.83528 69.387 -19.3437 69.387 11.3172 GPRESSAVG: 48348000 25.4937 -3.97676 -18.6014 -3.70833 4.81372 68.9291 -17.8684 71.1673 10.607 TIMING: 48348000 CPU: 49806.4, 0.00849175/step Wall: 49806.4, 0.00849175/step, 3.89677 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48348000 1856.3976 10235.8595 6874.6857 84.2079 -67767.6290 -587.0549 0.0000 0.0000 21918.9777 -27384.5554 309.7960 -49303.5332 -27208.7851 310.7932 7.8268 16.5802 310393.4540 13.6940 13.6381 PRESSURE: 48348500 -469.872 50.3526 -157.451 50.3526 -451.945 -76.6768 -157.451 -76.6768 -176.18 GPRESSURE: 48348500 -465.263 -78.8371 -123.564 -95.0645 -306.165 -77.9383 -15.0662 -2.35408 -260.708 PRESSAVG: 48348500 -53.1038 38.9263 32.2165 38.9263 -24.3535 57.0671 32.2165 57.0671 -7.85119 GPRESSAVG: 48348500 -52.7918 37.6994 32.1845 38.6441 -22.7529 57.8248 30.223 54.634 -9.13429 TIMING: 48348500 CPU: 49810.6, 0.00844305/step Wall: 49810.6, 0.00844306/step, 3.87325 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48348500 1923.9615 10321.8101 6888.0967 92.7928 -67888.8442 -496.3719 0.0000 0.0000 21911.4828 -27247.0723 309.6901 -49158.5551 -27078.1224 309.2778 -365.9992 -344.0458 311890.5942 -28.4362 -28.2263 LDB: ============= START OF LOAD BALANCING ============== 49814.3 LDB: ============== END OF LOAD BALANCING =============== 49814.3 LDB: =============== DONE WITH MIGRATION ================ 49814.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49814.6 LDB: Largest compute 167 load 0.041904 is 14.0% of average load 0.298950 LDB: Average compute 0.010209 is 3.4% of average load 0.298950 LDB: TIME 49814.6 LOAD: AVG 0.29895 MAX 0.335303 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 49814.6 LOAD: AVG 0.29895 MAX 0.335303 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 49814.6 LOAD: AVG 0.29895 MAX 0.314646 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 49814.6 LDB: =============== DONE WITH MIGRATION ================ 49814.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48349000 3.71602 54.3632 -96.8057 54.3632 301.494 -260.872 -96.8057 -260.872 841.588 GPRESSURE: 48349000 166.744 -157.986 -363.425 55.0544 366.103 -203.066 18.3858 -15.3486 725.952 PRESSAVG: 48349000 -15.1521 -12.6193 -46.5958 -12.6193 19.1359 39.7583 -46.5958 39.7583 10.6963 GPRESSAVG: 48349000 -12.8575 -13.1903 -46.3063 -10.8988 18.2059 39.5108 -49.3914 37.5445 11.3161 TIMING: 48349000 CPU: 49814.9, 0.00845239/step Wall: 49814.9, 0.00845239/step, 3.87636 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48349000 1900.7978 10455.1914 6854.3832 79.2584 -67794.3585 -552.5752 0.0000 0.0000 21868.7253 -27188.5776 309.0857 -49057.3029 -27017.5740 310.7339 382.2660 419.5997 311430.9842 4.8934 5.5548 PRESSURE: 48349500 -563.991 -136.904 -188.642 -136.904 -133.908 52.1668 -188.642 52.1668 -663.264 GPRESSURE: 48349500 -676.181 -152.952 -124.43 -64.0065 -45.4979 50.5828 -54.8908 138.968 -605.19 PRESSAVG: 48349500 -56.1799 -46.816 -8.01994 -46.816 38.3994 -41.0539 -8.01994 -41.0539 18.1383 GPRESSAVG: 48349500 -58.6177 -47.5083 -8.04976 -48.5241 39.0724 -41.0412 -6.86125 -40.6538 20.3312 TIMING: 48349500 CPU: 49819.1, 0.0084707/step Wall: 49819.1, 0.0084707/step, 3.88358 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48349500 1872.1755 10282.4005 6877.2547 90.4741 -67797.5228 -481.9710 0.0000 0.0000 21806.0133 -27351.1757 308.1994 -49157.1890 -27185.7825 309.6629 -453.7210 -442.2895 312044.4718 0.1192 0.2620 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 496.397 275.691 -42.5844 275.691 484.272 64.8638 -42.5844 64.8638 -174.047 GPRESSURE: 48350000 614.548 354.116 74.3324 151.551 536.628 269.386 59.6539 23.5054 -250.863 PRESSAVG: 48350000 -26.2998 28.7168 -48.3575 28.7168 2.26649 37.2257 -48.3575 37.2257 8.42199 GPRESSAVG: 48350000 -24.8497 28.5539 -50.1918 30.967 0.724684 38.0848 -45.9179 35.0732 8.57815 TIMING: 48350000 CPU: 49823.4, 0.00851066/step Wall: 49823.4, 0.00851066/step, 3.90072 hours remaining, 3881.628906 MB of memory 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 1866.0637 10156.7030 6869.7170 78.5530 -67511.6111 -722.8448 0.0000 0.0000 22090.9284 -27172.4908 312.2263 -49263.4193 -27001.6884 310.0345 268.8737 300.1043 311009.9356 -5.2038 -5.1823 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48350000 LDB: ============= START OF LOAD BALANCING ============== 49827.9 LDB: ============== END OF LOAD BALANCING =============== 49827.9 LDB: =============== DONE WITH MIGRATION ================ 49827.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49828.2 LDB: Largest compute 1532 load 0.045549 is 15.1% of average load 0.301405 LDB: Average compute 0.010259 is 3.4% of average load 0.301405 LDB: TIME 49828.2 LOAD: AVG 0.301405 MAX 0.327196 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 49828.2 LOAD: AVG 0.301405 MAX 0.327196 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 49828.2 LOAD: AVG 0.301405 MAX 0.317672 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 49828.2 LDB: =============== DONE WITH MIGRATION ================ 49828.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48350500 285.597 -1.66625 489.259 -1.66625 -391.738 -142.949 489.259 -142.949 379.012 GPRESSURE: 48350500 246.961 84.3186 422.91 74.2881 -304.201 -40.9104 541.35 -119.505 397.867 PRESSAVG: 48350500 -13.9306 -33.6347 -1.7954 -33.6347 11.445 27.221 -1.7954 27.221 1.85144 GPRESSAVG: 48350500 -12.2224 -34.7442 -2.85065 -31.997 10.8542 27.0813 -0.0547694 27.4469 1.35744 TIMING: 48350500 CPU: 49827.6, 0.00845842/step Wall: 49827.6, 0.00845842/step, 3.8756 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48350500 1850.4305 10224.6932 6851.4367 87.9047 -67642.0389 -584.2825 0.0000 0.0000 21841.9375 -27369.9187 308.7071 -49211.8562 -27193.7778 309.1255 90.9570 113.5421 312320.8793 -0.2114 -0.0036 PRESSURE: 48351000 95.2001 111.015 -350.88 111.015 177.671 -424.24 -350.88 -424.24 972.111 GPRESSURE: 48351000 86.0336 23.3707 -233.046 286.513 420.904 -572.313 -379.875 -301.167 780.696 PRESSAVG: 48351000 0.230778 -34.0489 -23.6324 -34.0489 -71.7253 -23.5789 -23.6324 -23.5789 -4.4483 GPRESSAVG: 48351000 -0.0810858 -34.43 -23.1698 -33.556 -72.3395 -25.0568 -22.6178 -23.5646 -5.75477 TIMING: 48351000 CPU: 49831.8, 0.00839892/step Wall: 49831.8, 0.00839892/step, 3.84717 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48351000 1888.8502 10234.8328 6863.9067 80.9496 -68170.6850 -397.4160 0.0000 0.0000 21855.9369 -27643.6248 308.9050 -49499.5617 -27473.1907 308.5237 414.9942 429.2114 310755.8294 -25.3143 -26.0585 PRESSURE: 48351500 260.19 265.721 -259.731 265.721 551.024 -46.1779 -259.731 -46.1779 -9.08774 GPRESSURE: 48351500 416.764 99.0107 -423.504 223.35 433.592 88.312 -24.9339 174.079 61.5815 PRESSAVG: 48351500 -8.3359 -37.6364 -38.2236 -37.6364 9.94561 -19.6266 -38.2236 -19.6266 -5.00977 GPRESSAVG: 48351500 -7.04099 -38.5279 -37.9156 -40.3378 9.14193 -18.8304 -37.7174 -20.6916 -3.07062 TIMING: 48351500 CPU: 49836, 0.00844758/step Wall: 49836, 0.00844758/step, 3.86829 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48351500 1870.9936 10429.2515 6800.7803 96.8940 -68158.4362 -431.4623 0.0000 0.0000 21923.3994 -27468.5798 309.8585 -49391.9791 -27296.1902 308.6176 267.3752 303.9790 310900.6804 -1.1334 -0.3232 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 2961 load 0.043757 is 14.6% of average load 0.299632 LDB: Average compute 0.010240 is 3.4% of average load 0.299632 LDB: TIME 49841.7 LOAD: AVG 0.299632 MAX 0.330307 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 49841.7 LOAD: AVG 0.299632 MAX 0.330307 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 49841.7 LOAD: AVG 0.299632 MAX 0.315913 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 49841.7 LDB: =============== DONE WITH MIGRATION ================ 49841.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48352000 329.916 -142.891 -338.675 -142.891 287.378 30.9423 -338.675 30.9423 -214.687 GPRESSURE: 48352000 266.785 -12.1182 -229.035 -211.962 287.922 169.903 -228.912 -58.9919 -112.49 PRESSAVG: 48352000 41.8164 -72.6359 2.86422 -72.6359 -33.528 32.2415 2.86422 32.2415 2.03413 GPRESSAVG: 48352000 40.4373 -70.7074 3.6265 -72.9943 -34.1371 31.9527 2.12973 31.6006 2.90304 TIMING: 48352000 CPU: 49840.3, 0.00852058/step Wall: 49840.3, 0.00852058/step, 3.90053 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48352000 1856.6115 10384.2791 6898.8857 92.8483 -67863.5678 -733.9472 0.0000 0.0000 21928.0160 -27436.8744 309.9237 -49364.8904 -27263.3763 310.8077 134.2021 147.4056 310407.5374 3.4408 3.0678 PRESSURE: 48352500 217.432 112.724 251.759 112.724 -228.762 -57.2675 251.759 -57.2675 464.411 GPRESSURE: 48352500 212.478 246.665 207.923 108.653 -9.74388 33.9337 258.518 -143.193 350.961 PRESSAVG: 48352500 13.0626 -46.8304 -0.401883 -46.8304 -26.4923 -27.0112 -0.401883 -27.0112 -2.8598 GPRESSAVG: 48352500 11.0267 -48.9963 -1.38266 -42.5425 -23.6095 -28.0374 1.35991 -26.4462 -3.39088 TIMING: 48352500 CPU: 49844.5, 0.00843338/step Wall: 49844.5, 0.00843339/step, 3.85945 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48352500 1800.1067 10345.8832 6910.3586 87.9670 -67768.0582 -738.3626 0.0000 0.0000 22176.8876 -27185.2176 313.4412 -49362.1053 -27016.8594 309.5947 151.0267 184.5651 309666.3835 -5.4298 -5.3246 PRESSURE: 48353000 125.49 -211.481 -107.236 -211.481 516.88 84.8145 -107.236 84.8145 120.775 GPRESSURE: 48353000 115.942 -200.661 -182.103 -481.605 324.19 160.609 -7.26772 62.572 360.358 PRESSAVG: 48353000 50.0199 -30.8006 1.56507 -30.8006 7.45213 18.564 1.56507 18.564 10.2992 GPRESSAVG: 48353000 51.4565 -30.714 3.94503 -33.2072 4.80185 18.9502 1.50912 17.1462 9.09533 TIMING: 48353000 CPU: 49848.7, 0.0084171/step Wall: 49848.7, 0.0084171/step, 3.85082 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48353000 1860.4460 10376.3581 6887.1645 79.5286 -67743.4295 -574.6317 0.0000 0.0000 21969.9438 -27144.6201 310.5163 -49114.5639 -26966.8209 311.0954 254.3815 266.8300 311205.3390 22.5904 21.7845 PRESSURE: 48353500 277.352 192.507 -25.2641 192.507 -141.533 -183.497 -25.2641 -183.497 363.407 GPRESSURE: 48353500 318.936 182.656 -214.061 329.04 -135.219 -121.996 -35.1585 -391.108 273.55 PRESSAVG: 48353500 -1.14476 -19.3198 -39.2624 -19.3198 -21.3861 19.7997 -39.2624 19.7997 2.48223 GPRESSAVG: 48353500 -3.20728 -20.1304 -39.6957 -19.3209 -21.5335 18.135 -37.8001 18.8569 2.3766 TIMING: 48353500 CPU: 49852.9, 0.00838492/step Wall: 49852.9, 0.00838492/step, 3.83493 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48353500 1798.9634 10335.3647 6844.3669 65.7326 -67733.4888 -696.5665 0.0000 0.0000 22045.2680 -27340.3597 311.5809 -49385.6277 -27161.3096 310.0315 166.4087 152.4226 311317.0329 -6.6829 -7.4547 LDB: ============= START OF LOAD BALANCING ============== 49854.9 LDB: ============== END OF LOAD BALANCING =============== 49854.9 LDB: =============== DONE WITH MIGRATION ================ 49854.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49855.2 LDB: Largest compute 1106 load 0.044334 is 14.7% of average load 0.301023 LDB: Average compute 0.010247 is 3.4% of average load 0.301023 LDB: TIME 49855.2 LOAD: AVG 0.301023 MAX 0.323302 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 49855.2 LOAD: AVG 0.301023 MAX 0.323302 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 49855.2 LOAD: AVG 0.301023 MAX 0.316614 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 49855.2 LDB: =============== DONE WITH MIGRATION ================ 49855.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48354000 5.91413 107.109 -309.591 107.109 282.533 385.877 -309.591 385.877 525.679 GPRESSURE: 48354000 61.9776 -17.0399 -176.938 126.288 285.356 260.668 -231.113 375.045 501.865 PRESSAVG: 48354000 66.7291 -41.6883 -50.3898 -41.6883 -42.7747 -9.0639 -50.3898 -9.0639 -36.9225 GPRESSAVG: 48354000 67.9321 -42.789 -49.2511 -43.6979 -42.7818 -10.0082 -51.4736 -8.88873 -37.3214 TIMING: 48354000 CPU: 49857.1, 0.00839347/step Wall: 49857.1, 0.00839347/step, 3.83768 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48354000 1853.0306 10384.4151 6901.9358 82.8097 -67813.7023 -502.4856 0.0000 0.0000 22191.7862 -26902.2104 313.6518 -49093.9966 -26738.7814 311.5058 271.3752 283.0664 311484.3661 -4.3227 -4.0571 PRESSURE: 48354500 75.3992 -124.452 -65.2637 -124.452 -46.4401 489.596 -65.2637 489.596 -841.705 GPRESSURE: 48354500 169.573 -119.202 4.02569 -305.655 4.11922 573.518 59.5609 330.052 -843.191 PRESSAVG: 48354500 -1.06805 -97.7769 -57.6907 -97.7769 -2.43529 17.9611 -57.6907 17.9611 6.53536 GPRESSAVG: 48354500 -3.38608 -98.0474 -58.6593 -96.6748 -2.83224 17.9799 -56.6645 15.5926 7.591 TIMING: 48354500 CPU: 49861.3, 0.00838105/step Wall: 49861.3, 0.00838105/step, 3.83084 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48354500 1863.4877 10428.2150 6901.2834 85.9480 -67700.2321 -695.0520 0.0000 0.0000 22011.3984 -27104.9517 311.1022 -49116.3500 -26931.0936 311.0577 -270.9154 -223.1663 311787.3635 1.0107 0.4576 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 -137.561 170.476 74.3697 170.476 369.893 123.533 74.3697 123.533 301.577 GPRESSURE: 48355000 -29.9905 96.3851 -42.3317 132.614 306.99 350.043 185.072 115.721 284.129 PRESSAVG: 48355000 -37.8947 -53.9795 -1.27175 -53.9795 35.1279 15.2585 -1.27175 15.2585 15.1162 GPRESSAVG: 48355000 -35.1055 -55.3202 0.0463301 -53.4284 35.3881 16.2823 -0.533119 17.3491 12.7043 TIMING: 48355000 CPU: 49865.5, 0.00841235/step Wall: 49865.5, 0.00841235/step, 3.84398 hours remaining, 3881.628906 MB of memory 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 1846.0784 10336.3570 6834.1574 82.8893 -67487.6611 -635.3859 0.0000 0.0000 21918.7240 -27104.8410 309.7924 -49023.5650 -26933.2456 309.6762 177.9696 187.0428 312492.7709 4.1165 4.3290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48355000 LDB: ============= START OF LOAD BALANCING ============== 49868.3 LDB: ============== END OF LOAD BALANCING =============== 49868.3 LDB: =============== DONE WITH MIGRATION ================ 49868.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49868.6 LDB: Largest compute 98 load 0.042177 is 14.1% of average load 0.298112 LDB: Average compute 0.010178 is 3.4% of average load 0.298112 LDB: TIME 49868.6 LOAD: AVG 0.298112 MAX 0.321966 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 49868.6 LOAD: AVG 0.298112 MAX 0.321966 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 49868.6 LOAD: AVG 0.298112 MAX 0.314474 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 49868.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49868.7 PRESSURE: 48355500 -633.661 285.289 -44.4778 285.289 56.7585 -59.0402 -44.4778 -59.0402 -153.397 GPRESSURE: 48355500 -480.239 264.153 -203.622 190.694 16.0717 -68.2818 144.105 -142.169 -178.722 PRESSAVG: 48355500 -32.7519 -22.0105 -12.9704 -22.0105 77.6184 20.8551 -12.9704 20.8551 -1.49581 GPRESSAVG: 48355500 -34.352 -22.7836 -13.3566 -23.5824 77.1541 20.3461 -15.0363 21.7083 -1.14902 TIMING: 48355500 CPU: 49869.7, 0.00847739/step Wall: 49869.7, 0.00847739/step, 3.87252 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48355500 1845.2361 10389.3078 6830.7011 84.6842 -67649.5256 -560.9360 0.0000 0.0000 22008.1637 -27052.3687 311.0565 -49060.5324 -26880.1904 311.1633 -243.4333 -214.2965 312329.4424 14.4569 13.8844 PRESSURE: 48356000 -274.739 254.325 123.447 254.325 364.889 243.22 123.447 243.22 -55.4112 GPRESSURE: 48356000 -62.6982 469.497 134.45 119.782 362.734 311.838 170.486 220.994 -161.53 PRESSAVG: 48356000 -31.9379 -2.44553 -5.13884 -2.44553 23.1347 39.9855 -5.13884 39.9855 27.5184 GPRESSAVG: 48356000 -32.0043 -0.131656 -5.55534 -3.45109 26.2444 39.2436 -4.10561 40.3542 25.8898 TIMING: 48356000 CPU: 49873.9, 0.0084416/step Wall: 49873.9, 0.0084416/step, 3.855 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48356000 1888.5791 10364.7534 6797.6640 78.5930 -67663.8734 -814.9817 0.0000 0.0000 22214.1925 -27135.0732 313.9685 -49349.2657 -26957.9044 311.4184 11.5795 46.1686 310144.7360 6.2384 6.7099 PRESSURE: 48356500 -461.294 -161.248 -281.206 -161.248 -37.9306 -121.325 -281.206 -121.325 -265.16 GPRESSURE: 48356500 -273.269 -47.5645 -291.109 -310.044 6.9106 -187.814 -134.888 -147.793 -397.131 PRESSAVG: 48356500 -72.8461 -70.6279 -35.1745 -70.6279 51.8436 -69.3712 -35.1745 -69.3712 -11.838 GPRESSAVG: 48356500 -73.0821 -71.1462 -34.851 -69.4431 52.4477 -69.3724 -36.3672 -67.8446 -11.5813 TIMING: 48356500 CPU: 49878.2, 0.00851329/step Wall: 49878.2, 0.00851329/step, 3.88655 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48356500 1916.4046 10433.3581 6786.4261 78.2459 -67569.8077 -720.3857 0.0000 0.0000 21930.0250 -27145.7338 309.9521 -49075.7588 -26966.8916 311.0080 -254.7947 -221.1634 312427.1881 -10.9468 -10.7386 LDB: ============= START OF LOAD BALANCING ============== 49881.9 LDB: ============== END OF LOAD BALANCING =============== 49881.9 LDB: =============== DONE WITH MIGRATION ================ 49881.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49882.2 LDB: Largest compute 3191 load 0.041266 is 13.7% of average load 0.300975 LDB: Average compute 0.010259 is 3.4% of average load 0.300975 LDB: TIME 49882.2 LOAD: AVG 0.300975 MAX 0.328556 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 49882.2 LOAD: AVG 0.300975 MAX 0.328556 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 49882.2 LOAD: AVG 0.300975 MAX 0.317259 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 49882.2 LDB: =============== DONE WITH MIGRATION ================ 49882.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48357000 52.8956 -159.732 -3.83956 -159.732 75.6045 9.30438 -3.83956 9.30438 -310.592 GPRESSURE: 48357000 191.019 -29.2988 -65.2461 -299.476 86.9772 141.373 -18.4034 -82.0145 -386.976 PRESSAVG: 48357000 49.2085 -6.20592 -13.3548 -6.20592 -1.5279 37.1283 -13.3548 37.1283 -3.4253 GPRESSAVG: 48357000 50.1075 -5.66444 -13.528 -6.84463 0.00747096 38.5084 -14.4083 36.2506 -2.84181 TIMING: 48357000 CPU: 49882.4, 0.00846515/step Wall: 49882.4, 0.00846515/step, 3.8634 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48357000 1890.4569 10492.3838 6827.5744 85.2026 -67519.9200 -776.2390 0.0000 0.0000 22060.5402 -26940.0010 311.7968 -49000.5412 -26762.2271 311.5931 -60.6975 -36.3267 311390.0230 14.7518 15.7577 PRESSURE: 48357500 -48.2977 -105.74 266.356 -105.74 154.362 242.073 266.356 242.073 55.3339 GPRESSURE: 48357500 168.819 -213.613 314.049 -80.2788 116.071 136.978 237.433 224.741 15.6448 PRESSAVG: 48357500 24.5455 13.2679 -47.244 13.2679 -8.88093 39.5899 -47.244 39.5899 24.9149 GPRESSAVG: 48357500 26.6347 12.5362 -47.1718 14.6276 -9.46901 38.4989 -48.0464 39.7308 24.5997 TIMING: 48357500 CPU: 49886.6, 0.00838127/step Wall: 49886.6, 0.00838127/step, 3.82395 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48357500 1884.7342 10391.0325 6881.0637 84.5490 -67716.6151 -572.4610 0.0000 0.0000 22005.7295 -27041.9673 311.0221 -49047.6968 -26872.6011 311.5445 53.7993 100.1781 310359.4878 13.5265 13.9218 PRESSURE: 48358000 -705.011 170.695 -171.86 170.695 -15.3829 -68.8552 -171.86 -68.8552 -167.019 GPRESSURE: 48358000 -572.398 295.903 -56.7218 -112.908 35.3508 -3.64188 -99.9317 -139.739 -230.513 PRESSAVG: 48358000 43.0713 -41.5404 -21.0814 -41.5404 -76.7373 -21.6115 -21.0814 -21.6115 -6.60447 GPRESSAVG: 48358000 40.8633 -39.8337 -21.8255 -42.1563 -78.325 -20.2548 -17.7906 -22.1698 -6.67874 TIMING: 48358000 CPU: 49890.8, 0.00840815/step Wall: 49890.8, 0.00840815/step, 3.83505 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48358000 1904.4181 10427.7561 6845.3585 86.6504 -67829.0424 -519.6940 0.0000 0.0000 21937.8793 -27146.6739 310.0631 -49084.5533 -26972.7022 310.9275 -295.8044 -255.8537 310848.1907 -13.4235 -14.7135 LDB: ============= START OF LOAD BALANCING ============== 49895.3 LDB: ============== END OF LOAD BALANCING =============== 49895.3 LDB: =============== DONE WITH MIGRATION ================ 49895.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49895.6 LDB: Largest compute 89 load 0.041978 is 14.0% of average load 0.299676 LDB: Average compute 0.010260 is 3.4% of average load 0.299676 LDB: TIME 49895.6 LOAD: AVG 0.299676 MAX 0.323203 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 49895.6 LOAD: AVG 0.299676 MAX 0.323203 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 49895.6 LOAD: AVG 0.299676 MAX 0.315849 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 49895.6 LDB: =============== DONE WITH MIGRATION ================ 49895.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48358500 325.172 -187.464 85.982 -187.464 562.577 -13.9309 85.982 -13.9309 111.175 GPRESSURE: 48358500 333.308 -115.693 -27.819 -196.317 641.892 12.9597 245.123 44.473 115.267 PRESSAVG: 48358500 50.6618 13.2195 13.5843 13.2195 -27.7708 -47.1346 13.5843 -47.1346 27.4354 GPRESSAVG: 48358500 50.9946 13.5314 13.705 15.1975 -27.0805 -48.292 14.0531 -46.1886 27.347 TIMING: 48358500 CPU: 49895, 0.0084006/step Wall: 49895, 0.0084006/step, 3.83044 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48358500 1858.0944 10377.9917 6834.0780 83.1297 -67787.4917 -593.4623 0.0000 0.0000 21912.9648 -27314.6955 309.7110 -49227.6602 -27154.6874 310.6080 332.9744 363.4888 311085.2020 16.7755 17.0870 PRESSURE: 48359000 -1.6399 150.025 157.679 150.025 -737.055 87.6401 157.679 87.6401 88.8618 GPRESSURE: 48359000 -123.624 215.431 9.82195 261.776 -619.885 129.286 233.869 51.9877 114.398 PRESSAVG: 48359000 53.4987 -44.8386 35.2001 -44.8386 -62.9295 12.8131 35.2001 12.8131 2.99195 GPRESSAVG: 48359000 55.1319 -45.2503 35.632 -46.5061 -63.8378 12.1487 34.91 11.6696 2.73109 TIMING: 48359000 CPU: 49899.2, 0.00840796/step Wall: 49899.2, 0.00840796/step, 3.83263 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48359000 1845.2734 10310.5864 6873.3050 83.4871 -67703.9750 -676.4626 0.0000 0.0000 21925.5580 -27342.2277 309.8890 -49267.7857 -27180.1799 310.1194 -216.6110 -209.7038 311670.5564 -2.1463 -1.9916 PRESSURE: 48359500 -29.7612 -28.5318 64.8664 -28.5318 -550.069 -335.371 64.8664 -335.371 -238.881 GPRESSURE: 48359500 -97.9847 -261.714 -67.6018 27.3418 -460.954 -268.318 77.1878 -307.027 -239.93 PRESSAVG: 48359500 78.1575 -50.9995 -24.0118 -50.9995 -18.795 -27.5344 -24.0118 -27.5344 23.962 GPRESSAVG: 48359500 79.5341 -52.5496 -22.1459 -50.1517 -18.6311 -27.1838 -22.1584 -24.929 23.3608 TIMING: 48359500 CPU: 49903.4, 0.00840689/step Wall: 49903.4, 0.00840689/step, 3.83097 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48359500 1913.2897 10302.1635 6886.6008 88.0499 -67820.7105 -493.9647 0.0000 0.0000 21848.7078 -27275.8636 308.8028 -49124.5713 -27106.6482 309.5355 -272.9037 -266.2897 312447.5383 27.7748 28.0879 LDB: ============= START OF LOAD BALANCING ============== 49908.8 LDB: ============== END OF LOAD BALANCING =============== 49908.8 LDB: =============== DONE WITH MIGRATION ================ 49908.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49909.1 LDB: Largest compute 1532 load 0.040415 is 13.5% of average load 0.299809 LDB: Average compute 0.010218 is 3.4% of average load 0.299809 LDB: TIME 49909.1 LOAD: AVG 0.299809 MAX 0.327547 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 49909.1 LOAD: AVG 0.299809 MAX 0.327547 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 49909.1 LOAD: AVG 0.299809 MAX 0.315466 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 49909.1 LDB: =============== DONE WITH MIGRATION ================ 49909.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48360000 WRITING COORDINATES TO RESTART FILE AT STEP 48360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48360000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48360000 208.783 322.114 -273.115 322.114 203.182 -57.8757 -273.115 -57.8757 605.58 GPRESSURE: 48360000 182.495 248.688 -223.181 398.992 304.529 -14.6761 -317.299 -46.2113 521.73 PRESSAVG: 48360000 52.9012 101.818 -22.8024 101.818 -28.6375 -78.5191 -22.8024 -78.5191 -12.5462 GPRESSAVG: 48360000 53.3616 101.925 -23.06 101.64 -27.8792 -77.8251 -24.4616 -79.7169 -11.7253 TIMING: 48360000 CPU: 49907.7, 0.0084747/step Wall: 49907.7, 0.0084747/step, 3.8607 hours remaining, 3881.628906 MB of memory 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 1873.4246 10391.8217 6845.6508 83.3403 -67704.4118 -569.1023 0.0000 0.0000 21939.5026 -27139.7741 310.0861 -49079.2767 -26959.2745 310.5735 339.1819 336.2512 311443.8765 3.9059 4.5857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48360000 PRESSURE: 48360500 326.193 55.0241 165.021 55.0241 -286.794 70.8795 165.021 70.8795 199.728 GPRESSURE: 48360500 303.608 72.5915 -4.8761 111.398 -97.3738 -39.2839 283.75 75.3355 121.038 PRESSAVG: 48360500 5.66108 -2.26561 4.75385 -2.26561 -11.7972 -104.373 4.75385 -104.373 2.93251 GPRESSAVG: 48360500 6.22855 -1.94507 4.87932 -3.39185 -13.4305 -104.086 5.59345 -103.588 3.77066 TIMING: 48360500 CPU: 49911.9, 0.0083973/step Wall: 49911.9, 0.0083973/step, 3.82427 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48360500 1833.5703 10405.2876 6855.7504 89.2483 -67824.1893 -719.8167 0.0000 0.0000 21979.3880 -27380.7614 310.6498 -49360.1494 -27205.5616 310.0392 79.7088 109.0909 311556.7846 -1.0679 -1.1438 PRESSURE: 48361000 -307.588 -37.9532 -90.4691 -37.9532 425.796 -12.6216 -90.4691 -12.6216 559.359 GPRESSURE: 48361000 -93.9545 -107.844 -21.8284 57.69 309.054 -147.683 -336.58 -4.86382 533.937 PRESSAVG: 48361000 70.9657 55.2187 -43.6279 55.2187 -28.8333 -10.7252 -43.6279 -10.7252 41.0906 GPRESSAVG: 48361000 70.924 53.2017 -42.7607 55.3048 -28.5581 -12.621 -43.9067 -10.8573 39.9172 TIMING: 48361000 CPU: 49916.1, 0.00839239/step Wall: 49916.1, 0.00839239/step, 3.82087 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48361000 1825.3248 10318.8692 6846.1089 92.7921 -67695.2901 -522.8943 0.0000 0.0000 21861.0466 -27274.0429 308.9772 -49135.0895 -27104.9261 310.1747 225.8558 249.6787 311907.3893 27.7410 27.4277 PRESSURE: 48361500 331.535 -290.246 474.3 -290.246 0.956395 166.353 474.3 166.353 540.324 GPRESSURE: 48361500 473.334 -118.159 372.492 -317.484 -92.8412 179.219 533.602 60.3265 557.452 PRESSAVG: 48361500 67.6875 2.34462 -80.1054 2.34462 -72.1296 2.76514 -80.1054 2.76514 12.1691 GPRESSAVG: 48361500 66.9826 2.11008 -80.2195 0.999018 -71.873 2.91877 -79.1192 4.2516 12.3293 TIMING: 48361500 CPU: 49920.3, 0.00848607/step Wall: 49920.3, 0.00848607/step, 3.86234 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48361500 1824.9400 10298.8253 6795.6304 88.8358 -67611.9735 -506.8162 0.0000 0.0000 21887.6453 -27222.9129 309.3531 -49110.5581 -27051.3959 310.9148 290.9385 312.6483 311657.3223 2.5757 2.4796 LDB: ============= START OF LOAD BALANCING ============== 49922.3 LDB: ============== END OF LOAD BALANCING =============== 49922.3 LDB: =============== DONE WITH MIGRATION ================ 49922.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49922.6 LDB: Largest compute 2961 load 0.041980 is 14.0% of average load 0.300275 LDB: Average compute 0.010224 is 3.4% of average load 0.300275 LDB: TIME 49922.6 LOAD: AVG 0.300275 MAX 0.3264 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 49922.6 LOAD: AVG 0.300275 MAX 0.3264 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 49922.6 LOAD: AVG 0.300275 MAX 0.315799 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 49922.6 LDB: =============== DONE WITH MIGRATION ================ 49922.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48362000 -173.47 304.512 53.9621 304.512 -171.437 347.021 53.9621 347.021 126.007 GPRESSURE: 48362000 -187.98 101.154 -98.1076 237.023 -108.332 309.117 113.203 181.93 98.4794 PRESSAVG: 48362000 28.5912 -4.13472 -32.7712 -4.13472 -23.929 0.462086 -32.7712 0.462086 27.7327 GPRESSAVG: 48362000 30.6335 -4.15613 -33.9768 -4.35177 -24.2227 -0.493697 -31.8451 -0.0204164 27.4087 TIMING: 48362000 CPU: 49924.5, 0.00842949/step Wall: 49924.5, 0.00842949/step, 3.83542 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48362000 1827.4254 10323.1884 6869.3547 82.6661 -67344.8206 -864.7372 0.0000 0.0000 22026.5315 -27080.3917 311.3161 -49106.9232 -26913.9993 311.0513 -72.9669 -65.9443 311295.4214 10.7983 11.2732 PRESSURE: 48362500 -314.067 -13.5454 -10.6564 -13.5454 -91.9916 185.584 -10.6564 185.584 174.117 GPRESSURE: 48362500 -307.968 -42.4766 24.5993 -148.219 -70.3609 313.856 -94.0987 176.612 278.008 PRESSAVG: 48362500 6.41211 -67.7792 -6.28961 -67.7792 -8.73304 -5.69228 -6.28961 -5.69228 24.7851 GPRESSAVG: 48362500 6.06847 -67.6911 -5.9344 -67.5861 -9.41384 -4.00078 -6.66547 -6.10197 24.0112 TIMING: 48362500 CPU: 49928.7, 0.00844736/step Wall: 49928.7, 0.00844736/step, 3.84238 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48362500 1877.5230 10295.2994 6824.4820 73.8867 -67873.4380 -478.4362 0.0000 0.0000 22024.9350 -27255.7479 311.2936 -49280.6829 -27080.7445 311.3488 -77.3140 -33.4404 310955.7325 7.4881 6.8886 PRESSURE: 48363000 247.135 -55.3483 -204.936 -55.3483 -31.355 -29.4095 -204.936 -29.4095 -762.977 GPRESSURE: 48363000 333.5 51.4874 -131.013 -165.803 -111.986 -57.203 -30.3619 199.507 -711.113 PRESSAVG: 48363000 29.7148 -31.0829 -22.7032 -31.0829 -43.5486 35.7612 -22.7032 35.7612 -3.47439 GPRESSAVG: 48363000 30.4584 -30.7877 -23.2417 -31.6985 -44.3487 36.8482 -23.706 35.233 -1.83471 TIMING: 48363000 CPU: 49933, 0.0084203/step Wall: 49933, 0.0084203/step, 3.8289 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48363000 1917.8584 10238.7778 6786.9640 86.5405 -67960.9610 -461.2598 0.0000 0.0000 21975.8705 -27416.2096 310.6001 -49392.0801 -27241.8048 310.4856 -182.3989 -163.1995 310796.9142 -5.7694 -5.2417 LDB: ============= START OF LOAD BALANCING ============== 49935.8 LDB: ============== END OF LOAD BALANCING =============== 49935.8 LDB: =============== DONE WITH MIGRATION ================ 49935.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49936.1 LDB: Largest compute 140 load 0.041734 is 13.9% of average load 0.300178 LDB: Average compute 0.010219 is 3.4% of average load 0.300178 LDB: TIME 49936.1 LOAD: AVG 0.300178 MAX 0.322489 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 49936.1 LOAD: AVG 0.300178 MAX 0.322489 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 49936.1 LOAD: AVG 0.300178 MAX 0.316427 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 49936.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49936.1 PRESSURE: 48363500 181.974 -61.7173 -359.007 -61.7173 165.659 -393.521 -359.007 -393.521 738.85 GPRESSURE: 48363500 205.216 -44.0228 -182.725 -224.377 263.319 -311.782 -315.052 -391.446 708.851 PRESSAVG: 48363500 35.8349 -42.416 -16.4602 -42.416 -6.28059 45.3434 -16.4602 45.3434 35.5702 GPRESSAVG: 48363500 36.0666 -42.3466 -16.2703 -39.8487 -5.39974 45.6373 -16.6663 44.54 34.5166 TIMING: 48363500 CPU: 49937.2, 0.00839555/step Wall: 49937.2, 0.00839555/step, 3.81648 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48363500 1822.5788 10402.5154 6778.9259 78.8796 -67890.7273 -364.7907 0.0000 0.0000 22144.0284 -27028.5900 312.9768 -49172.6183 -26852.0843 310.6338 362.1610 392.4619 311188.3445 21.7082 21.7278 PRESSURE: 48364000 275.821 262.586 81.3486 262.586 -77.7757 -229.346 81.3486 -229.346 641.723 GPRESSURE: 48364000 301.522 192.828 129.946 186.392 54.0283 -187.676 105.203 -184.799 537.964 PRESSAVG: 48364000 56.9701 -43.4052 2.68496 -43.4052 -77.4409 0.73016 2.68496 0.73016 -23.6593 GPRESSAVG: 48364000 57.0957 -44.5045 1.30476 -42.8688 -76.7955 2.15103 2.92517 -0.745475 -22.8239 TIMING: 48364000 CPU: 49941.3, 0.00838993/step Wall: 49941.3, 0.00838993/step, 3.81276 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48364000 1880.4992 10190.0650 6850.8718 78.4728 -67909.7988 -394.9320 0.0000 0.0000 22027.4602 -27277.3618 311.3292 -49304.8220 -27105.3511 310.4173 279.9230 297.8382 311937.7966 -14.7101 -14.1746 PRESSURE: 48364500 -216.91 506.444 -620.8 506.444 -55.6901 -215.892 -620.8 -215.892 325.93 GPRESSURE: 48364500 -87.1014 191.781 -476.21 347.148 -59.9766 -202.153 -504.546 -151.217 302.841 PRESSAVG: 48364500 55.2693 18.293 32.24 18.293 -1.09616 10.048 32.24 10.048 -17.0604 GPRESSAVG: 48364500 54.1408 20.9242 33.4117 16.4345 0.547898 9.202 30.4432 11.9162 -17.2375 TIMING: 48364500 CPU: 49945.6, 0.00841997/step Wall: 49945.6, 0.00841997/step, 3.82524 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48364500 1858.6547 10451.3871 6834.7733 87.1211 -67459.7851 -768.4478 0.0000 0.0000 21858.5296 -27137.7671 308.9416 -48996.2967 -26975.2875 311.0092 17.7767 51.9209 312004.8390 12.3709 12.4837 LDB: ============= START OF LOAD BALANCING ============== 49949.2 LDB: ============== END OF LOAD BALANCING =============== 49949.2 LDB: =============== DONE WITH MIGRATION ================ 49949.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49949.6 LDB: Largest compute 140 load 0.040062 is 13.4% of average load 0.299263 LDB: Average compute 0.010215 is 3.4% of average load 0.299263 LDB: TIME 49949.6 LOAD: AVG 0.299263 MAX 0.325996 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 49949.6 LOAD: AVG 0.299263 MAX 0.325996 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 49949.6 LOAD: AVG 0.299263 MAX 0.315515 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 49949.6 LDB: =============== DONE WITH MIGRATION ================ 49949.6 Info: useSync: 1 useProxySync: 0 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 193.932 39.5158 -463.014 39.5158 -249.57 -290.315 -463.014 -290.315 -140.53 GPRESSURE: 48365000 238.106 126.941 -307.92 57.215 -147.667 -279.825 -683.799 -452.501 -197.348 PRESSAVG: 48365000 93.7719 -1.42303 7.08829 -1.42303 -41.0372 -40.7705 7.08829 -40.7705 -30.961 GPRESSAVG: 48365000 93.5212 -0.470685 8.58896 -1.24083 -43.1986 -42.2085 7.29922 -42.0032 -29.926 TIMING: 48365000 CPU: 49949.8, 0.0084586/step Wall: 49949.8, 0.0084586/step, 3.84161 hours remaining, 3881.628906 MB of memory 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 1884.6004 10414.8425 6776.7931 76.9445 -67745.9011 -728.0873 0.0000 0.0000 21876.6514 -27444.1567 309.1978 -49320.8080 -27275.7965 309.4812 -65.3894 -35.6363 310438.6198 7.2579 6.7988 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48365000 PRESSURE: 48365500 72.5405 -214.932 384.03 -214.932 -331.894 -285.103 384.03 -285.103 36.2657 GPRESSURE: 48365500 25.4206 -382.312 419.235 -112.452 -265.201 -244.956 201.973 -304.235 38.3432 PRESSAVG: 48365500 99.9156 -63.2273 -24.1309 -63.2273 -63.6428 26.9857 -24.1309 26.9857 11.1497 GPRESSAVG: 48365500 99.944 -62.5107 -25.0698 -64.2475 -63.5556 27.4664 -24.191 26.6382 9.94937 TIMING: 48365500 CPU: 49954, 0.00841611/step Wall: 49954, 0.00841611/step, 3.82115 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48365500 1841.3344 10236.1716 6770.7417 76.2168 -67581.6958 -738.7558 0.0000 0.0000 21997.9999 -27397.9872 310.9129 -49395.9871 -27221.1429 309.6915 -74.3628 -67.1459 310577.7011 15.8075 15.4459 PRESSURE: 48366000 -177.637 239.59 37.7179 239.59 -696.645 -295.652 37.7179 -295.652 -333.715 GPRESSURE: 48366000 -81.9933 170.21 21.295 144.984 -639.411 -333.783 -50.1493 -283.521 -418.662 PRESSAVG: 48366000 87.9693 -27.5873 -47.7603 -27.5873 -129.314 -6.34658 -47.7603 -6.34658 23.7496 GPRESSAVG: 48366000 88.0449 -25.495 -47.4281 -27.0624 -130.083 -4.19851 -46.0625 -5.82509 23.4343 TIMING: 48366000 CPU: 49958.2, 0.00841357/step Wall: 49958.2, 0.00841357/step, 3.81883 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48366000 1881.3284 10425.2826 6855.3797 79.5306 -67705.3143 -740.8813 0.0000 0.0000 21851.9951 -27352.6792 308.8493 -49204.6744 -27183.4651 310.2217 -402.6652 -380.0222 310480.9898 -5.8649 -6.2014 LDB: ============= START OF LOAD BALANCING ============== 49962.7 LDB: ============== END OF LOAD BALANCING =============== 49962.7 LDB: =============== DONE WITH MIGRATION ================ 49962.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49963 LDB: Largest compute 89 load 0.043872 is 14.6% of average load 0.301191 LDB: Average compute 0.010267 is 3.4% of average load 0.301191 LDB: TIME 49963 LOAD: AVG 0.301191 MAX 0.322572 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 49963 LOAD: AVG 0.301191 MAX 0.322572 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 49963 LOAD: AVG 0.301191 MAX 0.317504 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 49963 LDB: =============== DONE WITH MIGRATION ================ 49963 Info: useSync: 1 useProxySync: 0 PRESSURE: 48366500 -389.226 138.898 232.028 138.898 -293.136 43.1682 232.028 43.1682 48.7581 GPRESSURE: 48366500 -394.016 -12.4368 157.184 251.841 -203.912 -9.16517 231.968 -61.8242 60.434 PRESSAVG: 48366500 67.1457 2.55714 13.366 2.55714 -77.8349 -34.0706 13.366 -34.0706 -18.5201 GPRESSAVG: 48366500 69.7377 2.61472 13.047 2.69035 -78.2265 -33.0689 13.984 -33.5437 -18.5785 TIMING: 48366500 CPU: 49962.4, 0.0084472/step Wall: 49962.4, 0.0084472/step, 3.83292 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48366500 1840.5925 10427.5864 6793.9116 73.7455 -67726.5471 -733.1242 0.0000 0.0000 21971.8491 -27351.9862 310.5433 -49323.8353 -27186.6353 310.1815 -211.2012 -179.1645 310699.1524 -9.7364 -9.0224 PRESSURE: 48367000 -423.214 -238.903 -105.232 -238.903 -357.426 179.886 -105.232 179.886 -626.579 GPRESSURE: 48367000 -244.752 22.6454 -78.6079 -226.946 -334.199 138.164 43.7353 77.6224 -696.889 PRESSAVG: 48367000 46.5247 -22.0636 26.3401 -22.0636 -4.95572 6.88725 26.3401 6.88725 -24.7123 GPRESSAVG: 48367000 47.1003 -21.7797 25.7397 -21.7066 -5.82903 7.94506 25.4995 6.4975 -26.2786 TIMING: 48367000 CPU: 49966.6, 0.00842285/step Wall: 49966.6, 0.00842285/step, 3.8207 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48367000 1912.4968 10352.3056 6870.0569 86.1748 -67865.8525 -647.5022 0.0000 0.0000 22014.9721 -27277.3485 311.1527 -49292.3206 -27112.7598 310.7762 -469.0733 -425.2801 311506.9444 5.6189 4.9976 PRESSURE: 48367500 -225.904 -696.268 71.1548 -696.268 55.3008 -28.1025 71.1548 -28.1025 -447.519 GPRESSURE: 48367500 -150.217 -740.163 44.067 -550.324 40.4302 -114.233 -195.44 -118.079 -349.652 PRESSAVG: 48367500 54.0764 -21.7086 -38.4727 -21.7086 -20.6324 23.7078 -38.4727 23.7078 -6.24071 GPRESSAVG: 48367500 52.5117 -21.6734 -37.27 -21.4577 -19.9254 22.7865 -39.8516 21.6544 -4.94864 TIMING: 48367500 CPU: 49970.8, 0.00842179/step Wall: 49970.8, 0.00842179/step, 3.81905 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48367500 1889.3815 10416.9321 6781.4743 89.7437 -67925.9217 -593.5333 0.0000 0.0000 21934.8124 -27407.1110 310.0198 -49341.9235 -27247.3575 310.4514 -206.0405 -153.1461 310653.8338 9.0678 9.2125 LDB: ============= START OF LOAD BALANCING ============== 49976.2 LDB: ============== END OF LOAD BALANCING =============== 49976.2 LDB: =============== DONE WITH MIGRATION ================ 49976.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49976.5 LDB: Largest compute 89 load 0.046418 is 15.5% of average load 0.299007 LDB: Average compute 0.010217 is 3.4% of average load 0.299007 LDB: TIME 49976.5 LOAD: AVG 0.299007 MAX 0.322368 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 49976.5 LOAD: AVG 0.299007 MAX 0.322368 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 49976.5 LOAD: AVG 0.299007 MAX 0.315296 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 49976.5 LDB: =============== DONE WITH MIGRATION ================ 49976.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48368000 158.558 369.316 -96.1648 369.316 514.762 -304.879 -96.1648 -304.879 -99.1674 GPRESSURE: 48368000 136.852 303.619 -226.832 87.7149 427.298 -187.034 -211.01 -307.683 31.2758 PRESSAVG: 48368000 -7.53293 -39.3715 22.9753 -39.3715 -18.2629 -83.8234 22.9753 -83.8234 -3.85755 GPRESSAVG: 48368000 -6.55866 -39.8602 23.2905 -39.2339 -19.6468 -82.8074 23.2564 -82.6607 -2.69804 TIMING: 48368000 CPU: 49975.1, 0.00846919/step Wall: 49975.1, 0.00846919/step, 3.83937 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48368000 1867.3504 10335.0674 6746.3672 84.4046 -67825.1053 -551.6536 0.0000 0.0000 21903.4114 -27440.1578 309.5760 -49343.5692 -27265.1718 309.9582 191.3841 198.4750 311410.5072 -9.8844 -9.6345 PRESSURE: 48368500 500.272 83.9099 -39.2564 83.9099 -119.106 302.409 -39.2564 302.409 571.108 GPRESSURE: 48368500 575.036 48.7904 57.5759 -35.8225 -4.66734 284.413 -109.47 282.603 460.767 PRESSAVG: 48368500 22.4524 -56.8176 -1.76274 -56.8176 -90.5481 -12.223 -1.76274 -12.223 3.33611 GPRESSAVG: 48368500 23.6036 -55.7435 -1.13005 -55.8477 -91.8382 -13.0922 -3.05625 -11.7087 2.67006 TIMING: 48368500 CPU: 49979.3, 0.00842298/step Wall: 49979.3, 0.00842298/step, 3.81725 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48368500 1878.2377 10405.8896 6851.6795 88.3802 -67933.0835 -351.8213 0.0000 0.0000 22020.1822 -27040.5355 311.2264 -49060.7177 -26871.0738 310.2738 317.4247 343.7119 311997.9151 -21.5865 -21.8548 PRESSURE: 48369000 -341.271 99.4457 294.466 99.4457 -178.398 291.45 294.466 291.45 395.006 GPRESSURE: 48369000 -234.247 -144.863 199.158 267.006 -274.845 454.48 167.361 144.275 439.13 PRESSAVG: 48369000 33.7466 -59.1832 63.5077 -59.1832 -62.0952 43.7488 63.5077 43.7488 -4.23999 GPRESSAVG: 48369000 35.3365 -59.3935 62.4405 -60.2402 -61.3443 45.1154 65.3878 44.9695 -6.30158 TIMING: 48369000 CPU: 49983.5, 0.00842391/step Wall: 49983.5, 0.00842391/step, 3.8165 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48369000 1856.7727 10296.1813 6830.0318 88.7576 -67616.7109 -632.6958 0.0000 0.0000 21813.1516 -27364.5116 308.3003 -49177.6633 -27191.6505 310.5570 -41.5543 -23.3204 311251.2979 -10.8629 -10.7698 PRESSURE: 48369500 182.461 -89.7322 -27.0349 -89.7322 -499.673 140.906 -27.0349 140.906 701.86 GPRESSURE: 48369500 230.53 75.2704 -45.733 -158.778 -485.476 30.9102 70.654 28.7909 723.62 PRESSAVG: 48369500 54.5543 -29.6355 9.73378 -29.6355 -70.8351 -18.307 9.73378 -18.307 -0.424997 GPRESSAVG: 48369500 55.2669 -29.7693 12.3578 -29.3681 -72.8692 -17.843 6.83033 -15.3306 -0.316305 TIMING: 48369500 CPU: 49987.7, 0.00840199/step Wall: 49987.7, 0.00840199/step, 3.8054 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48369500 1843.5526 10259.9435 6808.4253 85.7971 -67835.6149 -529.8256 0.0000 0.0000 22110.1824 -27257.5396 312.4984 -49367.7220 -27081.1609 309.9058 128.2160 156.2243 312234.0809 -5.5686 -5.9728 LDB: ============= START OF LOAD BALANCING ============== 49989.7 LDB: ============== END OF LOAD BALANCING =============== 49989.7 LDB: =============== DONE WITH MIGRATION ================ 49989.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49990 LDB: Largest compute 98 load 0.043066 is 14.4% of average load 0.299569 LDB: Average compute 0.010206 is 3.4% of average load 0.299569 LDB: TIME 49990 LOAD: AVG 0.299569 MAX 0.322008 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 49990 LOAD: AVG 0.299569 MAX 0.322008 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 49990 LOAD: AVG 0.299569 MAX 0.315742 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 49990 LDB: =============== DONE WITH MIGRATION ================ 49990 Info: useSync: 1 useProxySync: 0 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 -369.318 -386.413 -127.197 -386.413 -67.4898 47.4658 -127.197 47.4658 -202.651 GPRESSURE: 48370000 -412.784 -515.572 174.135 -295.713 1.74499 -10.5777 -272.736 -242.412 -160.679 PRESSAVG: 48370000 49.7548 -58.9996 -7.88074 -58.9996 -84.2009 -95.4261 -7.88074 -95.4261 5.81034 GPRESSAVG: 48370000 49.3037 -59.9872 -7.91034 -58.2743 -81.0199 -94.4506 -4.44573 -97.0683 5.2472 TIMING: 48370000 CPU: 49991.9, 0.0084389/step Wall: 49991.9, 0.00843889/step, 3.82094 hours remaining, 3881.628906 MB of memory 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 1922.5236 10387.3263 6803.8764 80.5973 -67439.0889 -656.0030 0.0000 0.0000 21902.9112 -26997.8571 309.5689 -48900.7683 -26831.3499 310.9150 -213.1532 -190.5728 310608.1158 -9.5453 -8.8230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48370000 PRESSURE: 48370500 -179.279 -297.579 -322.264 -297.579 -295.326 70.5889 -322.264 70.5889 358.05 GPRESSURE: 48370500 -190.718 -485.612 -257.703 -162.653 -272.107 92.9183 -401.032 -31.343 414.337 PRESSAVG: 48370500 34.2787 -72.0522 1.46194 -72.0522 -43.1857 -40.6821 1.46194 -40.6821 1.55354 GPRESSAVG: 48370500 34.4669 -73.8435 1.48334 -69.9136 -44.4136 -41.6472 2.61205 -40.1173 3.08499 TIMING: 48370500 CPU: 49996.1, 0.00841216/step Wall: 49996.1, 0.00841216/step, 3.80767 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48370500 1885.9238 10222.8277 6890.2876 82.0772 -67505.0056 -605.0851 0.0000 0.0000 22091.7834 -26937.1910 312.2384 -49028.9744 -26763.8300 311.9865 -38.8518 -16.1626 311435.1716 -2.4512 -2.2872 PRESSURE: 48371000 296.152 85.3363 -343.966 85.3363 -149.051 123.119 -343.966 123.119 -269.095 GPRESSURE: 48371000 339.823 -23.1762 -149.901 -155.334 -213.815 112.028 -148.279 126.532 -188.778 PRESSAVG: 48371000 45.7158 -24.1775 15.8062 -24.1775 -79.9939 -33.6192 15.8062 -33.6192 -17.9603 GPRESSAVG: 48371000 46.7584 -22.0274 13.7667 -25.1306 -80.9566 -32.1286 14.0281 -35.041 -17.517 TIMING: 48371000 CPU: 50000.4, 0.00847091/step Wall: 50000.4, 0.00847091/step, 3.83309 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48371000 1813.1147 10401.2435 6853.5797 79.4813 -67492.8062 -743.8634 0.0000 0.0000 22060.4308 -27028.8198 311.7952 -49089.2505 -26854.2336 311.9571 -40.6644 -20.9232 311537.1494 -17.4128 -17.2384 LDB: ============= START OF LOAD BALANCING ============== 50003.2 LDB: ============== END OF LOAD BALANCING =============== 50003.2 LDB: =============== DONE WITH MIGRATION ================ 50003.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50003.5 LDB: Largest compute 2942 load 0.045382 is 15.1% of average load 0.301382 LDB: Average compute 0.010243 is 3.4% of average load 0.301382 LDB: TIME 50003.5 LOAD: AVG 0.301382 MAX 0.333048 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50003.5 LOAD: AVG 0.301382 MAX 0.333048 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50003.5 LOAD: AVG 0.301382 MAX 0.317568 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50003.5 LDB: =============== DONE WITH MIGRATION ================ 50003.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48371500 -275.861 -124.566 58.6745 -124.566 -210.655 -18.6631 58.6745 -18.6631 -29.2447 GPRESSURE: 48371500 -230.525 102.046 152.64 -96.0576 -196.327 -116.536 -135.506 19.2821 -118.127 PRESSAVG: 48371500 25.1518 -36.766 22.5815 -36.766 2.69469 -8.7666 22.5815 -8.7666 4.26189 GPRESSAVG: 48371500 24.0891 -37.8441 21.7241 -35.9784 2.4764 -7.82189 18.0471 -6.36264 3.12304 TIMING: 48371500 CPU: 50004.6, 0.00848219/step Wall: 50004.6, 0.00848219/step, 3.83701 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48371500 1865.0394 10506.2529 6803.2762 78.1717 -67498.9380 -780.7048 0.0000 0.0000 22046.4957 -26980.4068 311.5983 -49026.9025 -26821.0392 312.3854 -171.9201 -181.6597 310883.0039 10.7028 9.8962 PRESSURE: 48372000 -692.498 -338.539 93.6478 -338.539 -53.2744 177.594 93.6478 177.594 49.5417 GPRESSURE: 48372000 -531.409 -286.187 131.557 -116.122 -70.5373 157.944 80.8916 76.2036 -48.9942 PRESSAVG: 48372000 -11.4591 -42.8896 -38.8375 -42.8896 -25.8867 -50.464 -38.8375 -50.464 25.4445 GPRESSAVG: 48372000 -13.0736 -45.0465 -38.0736 -43.3293 -27.0385 -50.4804 -35.714 -50.4188 24.9548 TIMING: 48372000 CPU: 50008.8, 0.00846295/step Wall: 50008.8, 0.00846295/step, 3.82714 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48372000 1894.8584 10431.1621 6865.2244 86.7192 -67464.4647 -760.4595 0.0000 0.0000 22030.0816 -26916.8786 311.3663 -48946.9602 -26731.5542 311.7983 -232.0767 -216.9802 311314.7300 -3.9671 -5.0524 PRESSURE: 48372500 -595.631 156.768 81.489 156.768 321.777 -86.6339 81.489 -86.6339 -189.56 GPRESSURE: 48372500 -456.487 191.071 128.317 162.326 267.96 129.658 -17.1147 -123.011 -225.421 PRESSAVG: 48372500 88.5314 46.3433 -0.145239 46.3433 -44.3175 -50.5696 -0.145239 -50.5696 -7.21172 GPRESSAVG: 48372500 89.7918 47.8022 0.893302 46.6065 -45.2653 -50.324 -2.35319 -51.4904 -8.13428 TIMING: 48372500 CPU: 50013.1, 0.00847001/step Wall: 50013.1, 0.00847002/step, 3.82915 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48372500 1871.2877 10507.4042 6889.8198 84.3166 -67359.2904 -807.6061 0.0000 0.0000 21860.7184 -26953.3498 308.9726 -48814.0681 -26790.8343 312.2246 -154.4712 -137.9829 312088.6471 12.3341 12.1307 LDB: ============= START OF LOAD BALANCING ============== 50016.8 LDB: ============== END OF LOAD BALANCING =============== 50016.8 LDB: =============== DONE WITH MIGRATION ================ 50016.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50017.1 LDB: Largest compute 3191 load 0.042510 is 14.1% of average load 0.300479 LDB: Average compute 0.010242 is 3.4% of average load 0.300479 LDB: TIME 50017.1 LOAD: AVG 0.300479 MAX 0.343992 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50017.1 LOAD: AVG 0.300479 MAX 0.343992 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50017.1 LOAD: AVG 0.300479 MAX 0.316543 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50017.1 LDB: =============== DONE WITH MIGRATION ================ 50017.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48373000 15.3098 340.126 -118.044 340.126 -15.9735 -154.322 -118.044 -154.322 -554.083 GPRESSURE: 48373000 -44.1629 296.482 -41.9291 350.599 23.3125 -190.559 -28.5316 -292.079 -475.969 PRESSAVG: 48373000 64.7154 54.1802 -45.1594 54.1802 -14.9367 -15.7881 -45.1594 -15.7881 -5.86963 GPRESSAVG: 48373000 64.6018 54.0114 -46.3106 55.8306 -14.7059 -14.4997 -44.1319 -16.9838 -4.03789 TIMING: 48373000 CPU: 50017.3, 0.00852666/step Wall: 50017.3, 0.00852666/step, 3.85358 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48373000 1841.4416 10338.1874 6850.9055 83.3400 -67688.0166 -671.2726 0.0000 0.0000 22013.2471 -27232.1676 311.1284 -49245.4147 -27051.6461 311.9689 -184.9157 -165.6063 311124.2279 14.6364 15.2860 PRESSURE: 48373500 506.916 -177.799 132.184 -177.799 -270.12 -138.269 132.184 -138.269 547.601 GPRESSURE: 48373500 489.49 -168.672 48.7609 -68.5648 -180.053 -29.7012 -249.34 -206.376 610.367 PRESSAVG: 48373500 65.2656 59.6683 4.42693 59.6683 -18.8451 -35.8782 4.42693 -35.8782 -9.93245 GPRESSAVG: 48373500 66.2329 57.6352 5.48617 56.8292 -17.7699 -36.6196 3.7401 -34.148 -8.95468 TIMING: 48373500 CPU: 50021.6, 0.0084729/step Wall: 50021.6, 0.0084729/step, 3.82811 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48373500 1845.6203 10249.6749 6777.5551 84.1278 -67929.3005 -573.2403 0.0000 0.0000 22084.1165 -27461.4462 312.1300 -49545.5627 -27286.9979 309.3686 261.4658 306.6015 312146.8839 12.1627 13.1694 PRESSURE: 48374000 -150.611 -182.451 136.424 -182.451 -1.91566 65.6358 136.424 65.6358 -64.5768 GPRESSURE: 48374000 55.1239 -74.2466 262.028 -258.783 -198.539 31.4917 238.156 71.0039 -46.7401 PRESSAVG: 48374000 7.7915 5.93129 -36.2432 5.93129 -23.0148 -59.2189 -36.2432 -59.2189 -34.6062 GPRESSAVG: 48374000 9.45844 7.43226 -37.0997 6.03262 -23.1004 -57.2343 -32.6838 -58.1636 -35.1815 TIMING: 48374000 CPU: 50025.8, 0.00845995/step Wall: 50025.8, 0.00845995/step, 3.82108 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48374000 1869.7602 10475.4603 6828.1531 71.0579 -67848.6671 -763.1467 0.0000 0.0000 21934.4387 -27432.9437 310.0145 -49367.3823 -27274.5096 309.5050 -72.3680 -63.3851 310086.2664 -16.6098 -16.2745 LDB: ============= START OF LOAD BALANCING ============== 50030.3 LDB: ============== END OF LOAD BALANCING =============== 50030.3 LDB: =============== DONE WITH MIGRATION ================ 50030.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50030.7 LDB: Largest compute 2942 load 0.044215 is 14.7% of average load 0.300349 LDB: Average compute 0.010247 is 3.4% of average load 0.300349 LDB: TIME 50030.7 LOAD: AVG 0.300349 MAX 0.339232 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50030.7 LOAD: AVG 0.300349 MAX 0.339232 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50030.7 LOAD: AVG 0.300349 MAX 0.316734 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50030.7 LDB: =============== DONE WITH MIGRATION ================ 50030.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48374500 32.8794 43.2485 23.7992 43.2485 367.103 202.066 23.7992 202.066 796.837 GPRESSURE: 48374500 74.7065 -222.637 99.5519 -3.59111 323.768 183.75 -51.9088 80.5157 803.079 PRESSAVG: 48374500 19.136 20.7583 31.6424 20.7583 -21.7885 -36.8382 31.6424 -36.8382 4.5937 GPRESSAVG: 48374500 17.2392 22.5435 32.1712 19.0429 -21.9154 -38.8717 31.6731 -37.6117 5.70419 TIMING: 48374500 CPU: 50030.1, 0.00849221/step Wall: 50030.1, 0.0084922/step, 3.83447 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48374500 1787.6149 10327.0836 6857.8153 73.0246 -67604.7120 -779.5629 0.0000 0.0000 22221.1053 -27117.6313 314.0662 -49338.7366 -26943.2548 310.9542 398.9395 400.5178 311578.9775 0.6471 0.3427 PRESSURE: 48375000 215.741 365.191 287.52 365.191 -57.8951 159.577 287.52 159.577 -112.352 GPRESSURE: 48375000 86.6767 354.027 184.477 349.08 23.1904 166.765 16.5016 293.601 -31.5155 PRESSAVG: 48375000 -49.4557 -28.3536 31.2566 -28.3536 9.01397 -36.1734 31.2566 -36.1734 7.8173 GPRESSAVG: 48375000 -48.4087 -28.3421 29.9924 -28.2239 8.65869 -34.8676 33.4595 -35.826 5.6908 TIMING: 48375000 CPU: 50034.3, 0.00847508/step Wall: 50034.3, 0.00847509/step, 3.82556 hours remaining, 3881.628906 MB of memory 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 1850.3281 10493.9971 6906.7498 86.7351 -67500.4579 -864.1310 0.0000 0.0000 21879.6579 -27147.1210 309.2403 -49026.7789 -26976.4081 310.5087 15.1646 26.1172 310052.6880 -10.8748 -11.3531 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48375000 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: 48375500 -536.055 36.0888 -40.7341 36.0888 -620.116 50.4789 -40.7341 50.4789 32.8496 GPRESSURE: 48375500 -514.027 -133.856 -162.227 128.646 -581.309 90.692 -153.861 -81.0677 -20.6231 PRESSAVG: 48375500 -83.0121 25.4619 39.3836 25.4619 32.6023 42.5484 39.3836 42.5484 -5.29377 GPRESSAVG: 48375500 -82.9857 25.4731 41.1334 25.444 32.4222 44.2796 38.1183 39.1138 -4.96069 TIMING: 48375500 CPU: 50038.5, 0.00849932/step Wall: 50038.5, 0.00849932/step, 3.83532 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48375500 1857.2856 10162.6927 6880.7841 90.7264 -67783.0730 -654.8713 0.0000 0.0000 21978.9474 -27467.5081 310.6436 -49446.4555 -27295.0840 309.4951 -374.4405 -371.9862 311329.9698 -18.5679 -18.5081 LDB: ============= START OF LOAD BALANCING ============== 50043.9 LDB: ============== END OF LOAD BALANCING =============== 50043.9 LDB: =============== DONE WITH MIGRATION ================ 50043.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50044.2 LDB: Largest compute 2970 load 0.041732 is 13.9% of average load 0.300420 LDB: Average compute 0.010258 is 3.4% of average load 0.300420 LDB: TIME 50044.2 LOAD: AVG 0.30042 MAX 0.322482 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50044.2 LOAD: AVG 0.30042 MAX 0.322482 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50044.2 LOAD: AVG 0.30042 MAX 0.316461 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50044.2 LDB: =============== DONE WITH MIGRATION ================ 50044.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48376000 -129.65 -42.4494 -95.3431 -42.4494 -552.531 98.9598 -95.3431 98.9598 341.344 GPRESSURE: 48376000 -120.154 65.2919 -293.711 3.64433 -368.618 169.01 -139.02 37.5868 196.219 PRESSAVG: 48376000 -1.29884 -7.10435 62.9381 -7.10435 41.1813 -65.434 62.9381 -65.434 -5.8108 GPRESSAVG: 48376000 2.08092 -5.91428 63.7466 -6.66271 40.0246 -64.2775 63.1569 -65.2476 -5.95485 TIMING: 48376000 CPU: 50042.8, 0.00850057/step Wall: 50042.8, 0.00850057/step, 3.8347 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48376000 1901.4685 10273.3906 6840.0868 89.1662 -67827.5285 -712.7797 0.0000 0.0000 22044.2071 -27391.9890 311.5659 -49436.1961 -27215.2388 309.6252 -113.6123 -97.5175 310874.2522 11.3572 12.0502 PRESSURE: 48376500 -78.315 -111.355 104.034 -111.355 -440.236 357.937 104.034 357.937 48.1764 GPRESSURE: 48376500 -48.6676 -206.198 153.676 -183.547 -515.255 200.844 -30.8017 319.922 58.689 PRESSAVG: 48376500 -25.6298 16.3818 23.7713 16.3818 5.56835 2.10864 23.7713 2.10864 -6.69115 GPRESSAVG: 48376500 -25.12 16.9677 23.1424 14.3565 3.9107 1.13202 24.3494 1.37193 -5.88611 TIMING: 48376500 CPU: 50047, 0.00845467/step Wall: 50047, 0.00845467/step, 3.81282 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48376500 1962.4331 10221.6353 6797.4400 92.2731 -67667.2187 -713.7732 0.0000 0.0000 21602.7716 -27704.4388 305.3268 -49307.2105 -27539.7403 308.3436 -156.7915 -168.4113 310225.5419 -8.9175 -9.0318 PRESSURE: 48377000 6.97772 -287.934 -63.3718 -287.934 -89.9136 -520.163 -63.3718 -520.163 -391.109 GPRESSURE: 48377000 -81.5884 -129.912 20.5901 -124.689 0.251286 -512.774 -75.0228 -271.823 -229.871 PRESSAVG: 48377000 26.8198 -45.1314 -13.8274 -45.1314 -42.7128 -14.3432 -13.8274 -14.3432 -28.7572 GPRESSAVG: 48377000 25.5146 -44.4423 -12.5562 -46.5713 -44.296 -15.9917 -13.9697 -12.171 -28.218 TIMING: 48377000 CPU: 50051.3, 0.00850175/step Wall: 50051.3, 0.00850175/step, 3.83287 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48377000 1894.1997 10442.0781 6839.8659 96.0276 -67697.2755 -555.5125 0.0000 0.0000 21967.6959 -27012.9208 310.4846 -48980.6167 -26841.6696 309.5444 -158.0150 -103.7360 311553.3451 -14.8834 -15.6665 PRESSURE: 48377500 -150.613 51.0679 -85.5156 51.0679 -197.913 -214.664 -85.5156 -214.664 -526.278 GPRESSURE: 48377500 -321.321 80.4405 -153.418 -15.261 -36.3 -350.697 -124.541 -142.346 -585.701 PRESSAVG: 48377500 -0.630701 -89.9996 -13.447 -89.9996 -14.1718 -5.05582 -13.447 -5.05582 24.5436 GPRESSAVG: 48377500 1.04472 -90.057 -15.0161 -89.3557 -11.3717 -4.14404 -11.589 -6.16359 24.4354 TIMING: 48377500 CPU: 50055.5, 0.00850715/step Wall: 50055.5, 0.00850715/step, 3.83413 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48377500 1831.7603 10478.1958 6923.5584 71.5449 -67536.6944 -755.8270 0.0000 0.0000 21730.2938 -27257.1683 307.1292 -48987.4620 -27082.4482 310.9372 -291.6014 -314.4407 311369.6975 3.2470 4.7028 LDB: ============= START OF LOAD BALANCING ============== 50057.5 LDB: ============== END OF LOAD BALANCING =============== 50057.5 LDB: =============== DONE WITH MIGRATION ================ 50057.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50057.8 LDB: Largest compute 130 load 0.041314 is 13.8% of average load 0.299979 LDB: Average compute 0.010218 is 3.4% of average load 0.299979 LDB: TIME 50057.8 LOAD: AVG 0.299979 MAX 0.323249 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50057.8 LOAD: AVG 0.299979 MAX 0.323249 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50057.8 LOAD: AVG 0.299979 MAX 0.316192 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50057.8 LDB: =============== DONE WITH MIGRATION ================ 50057.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48378000 331.297 -232.864 -178.015 -232.864 -49.1644 -166.351 -178.015 -166.351 -359.481 GPRESSURE: 48378000 397.69 -92.3454 -191.531 -29.5398 20.355 -32.6523 -252.243 -117.096 -426.955 PRESSAVG: 48378000 33.4693 -63.7215 -16.7925 -63.7215 -24.9091 -25.8524 -16.7925 -25.8524 -2.97788 GPRESSAVG: 48378000 32.1462 -62.159 -16.9462 -62.0158 -26.2018 -24.5738 -18.6823 -24.4345 -1.57534 TIMING: 48378000 CPU: 50059.7, 0.00841063/step Wall: 50059.7, 0.00841063/step, 3.78946 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48378000 1847.8498 10379.6688 6849.7044 89.5083 -68005.2118 -465.3283 0.0000 0.0000 22017.0787 -27286.7301 311.1825 -49303.8089 -27113.9973 309.0470 -25.7828 -2.9699 311162.7443 1.8608 1.4564 PRESSURE: 48378500 -169.032 213.183 149.199 213.183 -568.585 261.456 149.199 261.456 -482.143 GPRESSURE: 48378500 -176.676 233.215 10.0471 82.9187 -572.341 235.522 150.295 198.175 -437.46 PRESSAVG: 48378500 60.3848 40.2287 2.58288 40.2287 58.941 15.8615 2.58288 15.8615 -28.3845 GPRESSAVG: 48378500 59.4453 38.566 1.03951 39.6974 58.0958 15.8899 5.79092 14.3453 -27.5634 TIMING: 48378500 CPU: 50063.9, 0.00840744/step Wall: 50063.9, 0.00840744/step, 3.78685 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48378500 1879.6592 10290.9515 6873.6212 86.2702 -67763.5935 -574.6728 0.0000 0.0000 21890.0553 -27317.7089 309.3872 -49207.7642 -27141.8536 310.1550 -406.5868 -395.4924 311843.5274 30.3137 29.9926 PRESSURE: 48379000 3.15075 -269.448 107.491 -269.448 390.018 -167.234 107.491 -167.234 29.1796 GPRESSURE: 48379000 -83.6356 -160.571 -41.7768 -153.684 484.248 -350.637 215.772 85.3477 90.4895 PRESSAVG: 48379000 18.7614 21.1768 -6.37986 21.1768 -24.2777 37.1814 -6.37986 37.1814 -2.2627 GPRESSAVG: 48379000 19.4011 25.1506 -5.70507 19.3663 -22.2443 39.9514 -6.09909 32.9039 -2.57243 TIMING: 48379000 CPU: 50068.1, 0.00843927/step Wall: 50068.1, 0.00843927/step, 3.80001 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48379000 1897.4670 10269.5491 6871.0830 88.3381 -67838.0009 -512.8550 0.0000 0.0000 21889.6710 -27334.7477 309.3818 -49224.4187 -27164.4341 309.5330 140.7829 163.7006 311136.1570 -2.5930 -1.8052 LDB: ============= START OF LOAD BALANCING ============== 50071 LDB: ============== END OF LOAD BALANCING =============== 50071 LDB: =============== DONE WITH MIGRATION ================ 50071 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50071.3 LDB: Largest compute 130 load 0.042018 is 14.0% of average load 0.300787 LDB: Average compute 0.010245 is 3.4% of average load 0.300787 LDB: TIME 50071.3 LOAD: AVG 0.300787 MAX 0.321393 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50071.3 LOAD: AVG 0.300787 MAX 0.321393 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50071.3 LOAD: AVG 0.300787 MAX 0.317278 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50071.3 LDB: =============== DONE WITH MIGRATION ================ 50071.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48379500 164.479 13.4296 -220.637 13.4296 37.2109 -127.448 -220.637 -127.448 980.356 GPRESSURE: 48379500 307.381 -22.3732 -202.841 157.074 157.982 -135.014 -93.255 201.22 788.274 PRESSAVG: 48379500 -35.3854 -22.537 32.8547 -22.537 -31.6936 -10.6032 32.8547 -10.6032 22.3129 GPRESSAVG: 48379500 -34.4102 -21.8896 31.8044 -20.1804 -31.2951 -14.0816 32.8646 -10.532 22.2394 TIMING: 48379500 CPU: 50072.4, 0.00847595/step Wall: 50072.4, 0.00847595/step, 3.81536 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48379500 1851.0258 10293.7974 6870.0307 92.8860 -68147.6381 -477.9524 0.0000 0.0000 21831.4873 -27686.3633 308.5594 -49517.8506 -27523.2436 308.6729 394.0156 417.8790 310776.2182 -14.9220 -14.4886 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 296.662 120.358 -224.763 120.358 -38.8608 -101.751 -224.763 -101.751 616.981 GPRESSURE: 48380000 280.348 119.84 -237.825 252.683 104.745 34.82 -220.678 -71.2203 551.563 PRESSAVG: 48380000 43.1916 3.01594 -17.1024 3.01594 -5.92701 14.2509 -17.1024 14.2509 -20.2548 GPRESSAVG: 48380000 42.1095 2.00128 -17.9345 4.83076 -6.67945 14.7088 -18.3935 15.1656 -18.6114 TIMING: 48380000 CPU: 50076.6, 0.00851806/step Wall: 50076.6, 0.00851806/step, 3.83313 hours remaining, 3881.628906 MB of memory 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 1845.1564 10295.0074 6794.0473 79.7142 -67951.1467 -508.7938 0.0000 0.0000 22041.5443 -27404.4709 311.5283 -49446.0152 -27219.8353 309.4781 291.5939 312.2188 310382.9065 5.6699 5.6062 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48380000 PRESSURE: 48380500 -482.874 172.858 212.678 172.858 146.723 183.557 212.678 183.557 -80.7486 GPRESSURE: 48380500 -457.357 187.132 -43.3622 239.753 254.764 143.251 101.19 -32.2847 -163.909 PRESSAVG: 48380500 -37.0966 -24.0031 -31.5064 -24.0031 -7.09535 8.88042 -31.5064 8.88042 18.757 GPRESSAVG: 48380500 -35.5937 -23.2119 -31.0025 -25.4465 -8.75758 10.5557 -32.765 9.41781 20.9356 TIMING: 48380500 CPU: 50080.9, 0.00850552/step Wall: 50080.9, 0.00850552/step, 3.8263 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48380500 1939.6619 10249.2581 6897.0029 84.5791 -67630.8422 -769.8267 0.0000 0.0000 21980.5206 -27249.6462 310.6658 -49230.1668 -27086.9212 309.2759 -138.9666 -122.1672 310539.0654 -8.4783 -7.8052 LDB: ============= START OF LOAD BALANCING ============== 50084.6 LDB: ============== END OF LOAD BALANCING =============== 50084.6 LDB: =============== DONE WITH MIGRATION ================ 50084.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50084.9 LDB: Largest compute 145 load 0.042808 is 14.2% of average load 0.300837 LDB: Average compute 0.010210 is 3.4% of average load 0.300837 LDB: TIME 50084.9 LOAD: AVG 0.300837 MAX 0.327076 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50084.9 LOAD: AVG 0.300837 MAX 0.327076 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50084.9 LOAD: AVG 0.300837 MAX 0.316792 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50084.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50085 PRESSURE: 48381000 175.192 9.62535 -66.2895 9.62535 275.968 -82.9569 -66.2895 -82.9569 -194.076 GPRESSURE: 48381000 185.447 81.2701 105.957 -16.7952 136.501 -25.5316 -227.584 -88.3105 -58.6332 PRESSAVG: 48381000 20.2859 -20.2393 -99.4279 -20.2393 10.3278 72.3032 -99.4279 72.3032 -11.9067 GPRESSAVG: 48381000 19.101 -20.3457 -98.5147 -19.3008 11.264 73.0017 -99.9916 71.8726 -11.0754 TIMING: 48381000 CPU: 50085.2, 0.00854607/step Wall: 50085.2, 0.00854607/step, 3.84336 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48381000 1903.2714 10440.2291 6887.0190 87.3423 -68143.8221 -295.7525 0.0000 0.0000 21966.4206 -27155.2922 310.4665 -49121.7128 -26986.5664 310.8719 85.6947 87.7716 311611.5913 6.2357 6.4299 PRESSURE: 48381500 123.567 -158.566 -224.895 -158.566 -228.219 183.671 -224.895 183.671 171.897 GPRESSURE: 48381500 179.221 -149.307 -186.395 -176.123 -100.526 121.61 -394.8 251.061 64.4768 PRESSAVG: 48381500 21.6004 23.7876 -45.18 23.7876 0.814488 15.5637 -45.18 15.5637 22.2176 GPRESSAVG: 48381500 22.2264 25.1619 -46.3169 24.1378 1.72347 13.4115 -44.7173 13.953 21.8901 TIMING: 48381500 CPU: 50089.4, 0.0084866/step Wall: 50089.4, 0.0084866/step, 3.81544 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48381500 1832.3237 10285.0649 6817.6758 88.9051 -67726.0796 -555.2318 0.0000 0.0000 21936.0879 -27321.2540 310.0378 -49257.3419 -27153.4737 311.2815 22.4153 47.7238 311194.8801 14.8775 15.2800 PRESSURE: 48382000 119.472 -7.63024 -436.484 -7.63024 337.891 -445.795 -436.484 -445.795 633.59 GPRESSURE: 48382000 226.158 33.2584 -367.217 6.55614 310.048 -387.551 -420.688 -137.88 608.395 PRESSAVG: 48382000 8.22361 6.65807 -32.2271 6.65807 -12.6721 -23.9199 -32.2271 -23.9199 2.57344 GPRESSAVG: 48382000 9.79174 4.90343 -29.9858 6.80185 -13.9833 -22.2662 -34.3385 -25.7011 2.50752 TIMING: 48382000 CPU: 50093.6, 0.0084448/step Wall: 50093.6, 0.0084448/step, 3.79547 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48382000 1883.0777 10369.2696 6886.8250 88.5029 -67681.0054 -640.9961 0.0000 0.0000 22033.3990 -27060.9272 311.4132 -49094.3262 -26891.8078 310.8682 363.6511 381.5339 310199.4712 -0.6250 -0.5614 LDB: ============= START OF LOAD BALANCING ============== 50098.1 LDB: ============== END OF LOAD BALANCING =============== 50098.1 LDB: =============== DONE WITH MIGRATION ================ 50098.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50098.5 LDB: Largest compute 98 load 0.040621 is 13.5% of average load 0.300131 LDB: Average compute 0.010271 is 3.4% of average load 0.300131 LDB: TIME 50098.5 LOAD: AVG 0.300131 MAX 0.323029 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50098.5 LOAD: AVG 0.300131 MAX 0.323029 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50098.5 LOAD: AVG 0.300131 MAX 0.316533 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50098.5 LDB: =============== DONE WITH MIGRATION ================ 50098.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48382500 128.957 -255.786 -440.174 -255.786 579.191 64.3366 -440.174 64.3366 263.147 GPRESSURE: 48382500 83.7435 -258.999 -436.384 -332.47 712.402 -39.3047 -353.69 229.178 195.421 PRESSAVG: 48382500 -1.37314 2.02517 3.85902 2.02517 -33.3557 5.80509 3.85902 5.80509 14.2224 GPRESSAVG: 48382500 -1.31534 2.6808 4.13375 3.94312 -34.0818 4.46826 4.58421 6.11406 13.4731 TIMING: 48382500 CPU: 50097.9, 0.00843002/step Wall: 50097.9, 0.00843002/step, 3.78765 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48382500 1863.8842 10410.2906 6934.6836 88.8457 -67594.0925 -663.7417 0.0000 0.0000 22028.8260 -26931.3040 311.3486 -48960.1301 -26760.1711 312.1900 323.7649 330.5221 310684.8207 -6.8355 -7.3080 PRESSURE: 48383000 -187.575 -93.275 -105.044 -93.275 -169.629 -76.8606 -105.044 -76.8606 -156.649 GPRESSURE: 48383000 -288.637 9.47331 -79.3413 57.7723 -0.848304 -138.064 98.1887 -56.1161 -167.647 PRESSAVG: 48383000 -11.2817 -68.1067 -97.6536 -68.1067 -15.6654 -1.27445 -97.6536 -1.27445 18.4691 GPRESSAVG: 48383000 -13.334 -67.4304 -98.1166 -70.9564 -15.317 -2.01625 -97.1001 -0.419037 17.506 TIMING: 48383000 CPU: 50102.1, 0.00844635/step Wall: 50102.1, 0.00844635/step, 3.79382 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48383000 1855.7159 10498.2750 6873.5891 84.8776 -67606.5688 -719.1159 0.0000 0.0000 22126.1980 -26887.0292 312.7248 -49013.2272 -26719.1006 311.7521 -171.2842 -152.3773 311071.1117 -2.8260 -3.7150 PRESSURE: 48383500 -39.9965 286.98 -232.833 286.98 429.579 -127.135 -232.833 -127.135 -335.865 GPRESSURE: 48383500 18.4863 264.876 -356.374 268.503 295.612 91.9195 -96.0197 -184.673 -254.576 PRESSAVG: 48383500 -21.252 -1.33066 -33.853 -1.33066 -25.1048 -15.3887 -33.853 -15.3887 -14.0187 GPRESSAVG: 48383500 -21.9774 -1.24439 -32.4828 0.820369 -25.1221 -14.8093 -33.6334 -18.256 -15.7523 TIMING: 48383500 CPU: 50106.3, 0.00845714/step Wall: 50106.3, 0.00845714/step, 3.79749 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48383500 1890.8500 10492.1957 6832.4981 91.7418 -67687.6953 -723.4240 0.0000 0.0000 22183.6117 -26920.2220 313.5362 -49103.8337 -26745.7075 312.4798 17.9060 19.8408 310595.6376 -20.1252 -20.9506 LDB: ============= START OF LOAD BALANCING ============== 50111.6 LDB: ============== END OF LOAD BALANCING =============== 50111.6 LDB: =============== DONE WITH MIGRATION ================ 50111.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50112 LDB: Largest compute 1414 load 0.041780 is 13.8% of average load 0.301713 LDB: Average compute 0.010269 is 3.4% of average load 0.301713 LDB: TIME 50112 LOAD: AVG 0.301713 MAX 0.325456 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50112 LOAD: AVG 0.301713 MAX 0.325456 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50112 LOAD: AVG 0.301713 MAX 0.318241 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50112 LDB: =============== DONE WITH MIGRATION ================ 50112 Info: useSync: 1 useProxySync: 0 PRESSURE: 48384000 248.575 -168.753 -308.543 -168.753 578.716 -348.124 -308.543 -348.124 565.948 GPRESSURE: 48384000 273.01 -151.415 -149.609 -272.147 623.062 -435.773 -185.265 -377.733 468.27 PRESSAVG: 48384000 80.1523 5.48911 -63.5264 5.48911 -31.991 20.5153 -63.5264 20.5153 2.985 GPRESSAVG: 48384000 80.0098 3.79307 -64.6298 5.69762 -31.2953 17.2951 -62.0219 22.8234 2.51432 TIMING: 48384000 CPU: 50110.5, 0.0084756/step Wall: 50110.5, 0.0084756/step, 3.8046 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48384000 1904.5003 10391.8043 6902.3980 90.6117 -67989.9170 -454.5654 0.0000 0.0000 22031.8848 -27123.2831 311.3918 -49155.1680 -26946.2498 312.2759 464.4130 454.7803 309952.2500 17.0488 17.0763 PRESSURE: 48384500 -452.699 183.4 95.6715 183.4 -225.553 -461.24 95.6715 -461.24 -183.234 GPRESSURE: 48384500 -283.448 144.866 81.7271 277.182 -297.898 -464.011 248.025 -262.105 -166.355 PRESSAVG: 48384500 -6.88991 25.8604 -13.7084 25.8604 29.4432 16.6596 -13.7084 16.6596 -17.7079 GPRESSAVG: 48384500 -7.73812 27.317 -14.6935 23.9916 28.6216 17.5299 -12.1059 17.4698 -16.7194 TIMING: 48384500 CPU: 50114.8, 0.00847043/step Wall: 50114.8, 0.00847043/step, 3.80111 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48384500 1844.0815 10327.7353 6840.5445 75.4706 -67633.1319 -716.5947 0.0000 0.0000 21894.4709 -27367.4239 309.4496 -49261.8947 -27199.7386 310.7686 -287.1622 -249.2337 311863.1849 1.6151 1.3880 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 -204.008 -397.583 -135.61 -397.583 -508.877 -237.803 -135.61 -237.803 144.102 GPRESSURE: 48385000 -238.562 -434.172 -161.879 -276.385 -432.462 -117.389 8.48495 -400.838 145.911 PRESSAVG: 48385000 12.0315 -16.4959 9.17526 -16.4959 -48.0632 -6.4466 9.17526 -6.4466 -7.07355 GPRESSAVG: 48385000 13.3336 -17.0926 9.22541 -16.2298 -48.5673 -7.39645 7.2981 -5.71094 -7.75509 TIMING: 48385000 CPU: 50119, 0.00846435/step Wall: 50119, 0.00846435/step, 3.7972 hours remaining, 3881.628906 MB of memory 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 1853.5230 10276.8796 6889.3687 84.8965 -67734.5570 -696.2023 0.0000 0.0000 21830.2899 -27495.8015 308.5425 -49326.0914 -27329.5169 309.0593 -189.5941 -175.0375 310158.7088 -14.3684 -14.3296 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48385000 PRESSURE: 48385500 77.7126 218.816 -506.986 218.816 -134.219 -87.8385 -506.986 -87.8385 102.597 GPRESSURE: 48385500 94.3036 282.596 -351.396 405.744 -100.906 -85.6149 -460.144 -34.1754 87.6888 PRESSAVG: 48385500 34.9333 -42.9835 13.0969 -42.9835 -50.6406 -47.6127 13.0969 -47.6127 15.6934 GPRESSAVG: 48385500 35.3143 -43.147 12.5275 -41.5296 -51.7142 -46.8295 12.6317 -49.5531 17.1537 TIMING: 48385500 CPU: 50123.2, 0.00840876/step Wall: 50123.2, 0.00840876/step, 3.7711 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48385500 1835.4159 10184.7456 6828.4007 104.0934 -67898.1147 -490.8158 0.0000 0.0000 21754.2634 -27682.0116 307.4680 -49436.2750 -27510.0750 308.7539 15.3634 27.0287 311001.0725 -0.0046 0.2513 LDB: ============= START OF LOAD BALANCING ============== 50125.2 LDB: ============== END OF LOAD BALANCING =============== 50125.2 LDB: =============== DONE WITH MIGRATION ================ 50125.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50125.5 LDB: Largest compute 1106 load 0.042040 is 14.0% of average load 0.300968 LDB: Average compute 0.010253 is 3.4% of average load 0.300968 LDB: TIME 50125.5 LOAD: AVG 0.300968 MAX 0.322752 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50125.5 LOAD: AVG 0.300968 MAX 0.322752 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50125.5 LOAD: AVG 0.300968 MAX 0.317146 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50125.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50125.5 PRESSURE: 48386000 -86.6842 -174.941 189.756 -174.941 -97.855 -91.3054 189.756 -91.3054 422.737 GPRESSURE: 48386000 -275.284 -232.83 140.93 -123.908 50.8807 -202.265 192.206 -236.503 564.164 PRESSAVG: 48386000 28.4203 -60.9721 -39.0761 -60.9721 -40.6859 -63.6654 -39.0761 -63.6654 21.0533 GPRESSAVG: 48386000 29.5915 -60.5758 -38.4601 -61.519 -41.1911 -64.4082 -37.3317 -64.8025 20.8671 TIMING: 48386000 CPU: 50127.4, 0.00844191/step Wall: 50127.4, 0.00844192/step, 3.78479 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48386000 1846.0495 10404.8746 6801.5901 88.3135 -67765.7004 -689.5282 0.0000 0.0000 21825.0470 -27489.3540 308.4684 -49314.4009 -27325.4761 308.9934 79.3992 113.2533 311166.5274 2.9292 3.0892 PRESSURE: 48386500 230.318 -200.269 -218.254 -200.269 307.953 67.4654 -218.254 67.4654 315.336 GPRESSURE: 48386500 123.783 -129.961 -279.005 -206.286 405.838 5.60062 -382.189 98.4733 410.573 PRESSAVG: 48386500 -48.6347 -83.5323 -6.66402 -83.5323 42.4421 -49.5778 -6.66402 -49.5778 -18.935 GPRESSAVG: 48386500 -48.0266 -83.7982 -6.51488 -82.5082 44.5559 -48.4948 -6.91265 -48.8653 -17.8436 TIMING: 48386500 CPU: 50131.6, 0.00837426/step Wall: 50131.6, 0.00837426/step, 3.7533 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48386500 1830.4637 10299.0303 6852.9110 76.6632 -67977.8377 -578.5438 0.0000 0.0000 21916.9490 -27580.3643 309.7673 -49497.3133 -27400.8573 309.1527 284.5355 313.3981 311522.0461 -8.3759 -7.1047 PRESSURE: 48387000 -219.23 -82.1822 41.9678 -82.1822 -57.9978 -76.6379 41.9678 -76.6379 451.641 GPRESSURE: 48387000 -244.555 169.981 149.645 -86.9736 83.0656 26.9854 -36.2045 13.8556 400.363 PRESSAVG: 48387000 -32.2873 -50.7283 -43.7921 -50.7283 41.7814 16.3178 -43.7921 16.3178 -23.349 GPRESSAVG: 48387000 -32.8309 -52.1037 -44.3293 -49.1182 42.0719 18.1829 -43.7812 16.9041 -21.5195 TIMING: 48387000 CPU: 50135.8, 0.00839993/step Wall: 50135.8, 0.00839993/step, 3.76364 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48387000 1870.5833 10490.8053 6894.4944 78.8020 -68043.8801 -561.0093 0.0000 0.0000 21914.2281 -27355.9764 309.7289 -49270.2045 -27178.2797 310.1011 58.1378 79.6246 309971.2524 -4.6183 -4.0928 LDB: ============= START OF LOAD BALANCING ============== 50138.6 LDB: ============== END OF LOAD BALANCING =============== 50138.6 LDB: =============== DONE WITH MIGRATION ================ 50138.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50139 LDB: Largest compute 2961 load 0.042075 is 14.0% of average load 0.301002 LDB: Average compute 0.010237 is 3.4% of average load 0.301002 LDB: TIME 50139 LOAD: AVG 0.301002 MAX 0.324633 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50139 LOAD: AVG 0.301002 MAX 0.324633 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50139 LOAD: AVG 0.301002 MAX 0.31739 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50139 LDB: =============== DONE WITH MIGRATION ================ 50139 Info: useSync: 1 useProxySync: 0 PRESSURE: 48387500 18.271 10.7183 -135.947 10.7183 -344.912 -164.618 -135.947 -164.618 -587.209 GPRESSURE: 48387500 -18.3415 44.9952 -170.303 -98.6959 -339.955 -220.961 -55.3412 -215.527 -487.482 PRESSAVG: 48387500 -34.784 14.346 -41.9035 14.346 72.2558 -47.4795 -41.9035 -47.4795 6.26454 GPRESSAVG: 48387500 -36.4575 14.8515 -45.1223 14.293 73.056 -50.2706 -37.9873 -46.6427 5.10624 TIMING: 48387500 CPU: 50140, 0.00843721/step Wall: 50140, 0.00843721/step, 3.77917 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48387500 1875.3314 10441.0207 6855.6354 82.0557 -67991.8530 -597.9601 0.0000 0.0000 21748.6736 -27587.0964 307.3890 -49335.7700 -27424.4255 309.8437 -304.6166 -281.9263 311781.1018 14.5788 13.9016 PRESSURE: 48388000 -228.231 145.435 292.315 145.435 263.566 -275.277 292.315 -275.277 413.414 GPRESSURE: 48388000 -258.541 96.5291 465.534 124.18 369.232 -232.481 326.943 -256.124 354.902 PRESSAVG: 48388000 -53.0356 56.3359 0.546663 56.3359 18.0074 -26.5232 0.546663 -26.5232 -24.05 GPRESSAVG: 48388000 -55.1553 57.4863 1.50389 54.7381 17.4418 -25.9189 -2.53878 -26.4355 -21.2156 TIMING: 48388000 CPU: 50144.2, 0.00840429/step Wall: 50144.2, 0.00840429/step, 3.76325 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48388000 1944.9621 10395.4439 6797.8588 85.6085 -68247.9844 -331.6572 0.0000 0.0000 21884.5500 -27471.2184 309.3094 -49355.7684 -27302.2271 308.8548 149.5830 155.1976 309953.4646 -19.6927 -19.6430 PRESSURE: 48388500 -170.383 227.3 -136.435 227.3 -258.502 -118.18 -136.435 -118.18 -235.447 GPRESSURE: 48388500 -32.7031 3.48304 -335.793 337.027 -167.158 -108.745 -25.622 -178.526 -423.61 PRESSAVG: 48388500 -45.7855 13.326 41.0927 13.326 39.7911 3.46395 41.0927 3.46395 -6.89149 GPRESSAVG: 48388500 -44.243 12.6615 41.1807 13.669 37.802 1.73661 43.2854 3.10193 -7.46455 TIMING: 48388500 CPU: 50148.4, 0.00837885/step Wall: 50148.4, 0.00837885/step, 3.7507 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48388500 1905.9836 10367.8190 6859.6119 93.5267 -68004.8731 -419.9376 0.0000 0.0000 21873.9207 -27323.9488 309.1592 -49197.8695 -27152.4408 309.7016 -221.4439 -207.8237 312081.4670 -4.2953 -4.6352 LDB: ============= START OF LOAD BALANCING ============== 50152.1 LDB: ============== END OF LOAD BALANCING =============== 50152.1 LDB: =============== DONE WITH MIGRATION ================ 50152.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50152.4 LDB: Largest compute 468 load 0.041837 is 13.9% of average load 0.300528 LDB: Average compute 0.010220 is 3.4% of average load 0.300528 LDB: TIME 50152.4 LOAD: AVG 0.300528 MAX 0.322979 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50152.4 LOAD: AVG 0.300528 MAX 0.322979 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50152.4 LOAD: AVG 0.300528 MAX 0.316902 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50152.4 LDB: =============== DONE WITH MIGRATION ================ 50152.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48389000 -266.905 24.9448 -143.757 24.9448 139.935 287.946 -143.757 287.946 -43.9335 GPRESSURE: 48389000 -303.69 -48.7456 -109.952 152.494 288.949 218.677 -123.497 223.617 -144.746 PRESSAVG: 48389000 -55.7984 93.833 37.3607 93.833 33.4657 9.48141 37.3607 9.48141 -14.3857 GPRESSAVG: 48389000 -55.0166 95.9713 35.5713 95.3201 34.0275 8.82439 38.809 9.35923 -13.1393 TIMING: 48389000 CPU: 50152.6, 0.00838746/step Wall: 50152.6, 0.00838746/step, 3.75339 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48389000 1840.2245 10318.6845 6820.0318 86.2335 -67680.6276 -629.6049 0.0000 0.0000 21946.8857 -27298.1725 310.1904 -49245.0582 -27135.3552 310.5673 -56.9681 -53.1623 310542.7086 -12.2395 -11.3761 PRESSURE: 48389500 -261.575 245.632 -10.1184 245.632 151.839 177.448 -10.1184 177.448 -856.025 GPRESSURE: 48389500 -384.99 245.622 -26.3855 118.129 194.22 41.9466 -74.6216 84.5079 -669.366 PRESSAVG: 48389500 -12.6809 31.1287 62.0824 31.1287 14.9971 56.2726 62.0824 56.2726 6.36645 GPRESSAVG: 48389500 -13.6401 31.4177 62.1467 30.2834 14.6242 55.8081 61.7502 53.9532 6.88783 TIMING: 48389500 CPU: 50156.9, 0.00846083/step Wall: 50156.9, 0.00846083/step, 3.78505 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48389500 1881.6481 10328.7667 6866.2846 77.4945 -67725.5651 -670.8666 0.0000 0.0000 21942.0097 -27300.2281 310.1215 -49242.2378 -27137.0048 310.1959 -321.9201 -286.7120 310171.4151 2.8942 2.6240 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 229.514 -116.333 -74.5988 -116.333 -139.942 -36.8212 -74.5988 -36.8212 -85.0235 GPRESSURE: 48390000 221.712 -135.552 -17.6159 -76.7405 -12.8483 -88.1054 81.2128 -230.797 -133.687 PRESSAVG: 48390000 -9.02592 70.5596 28.0225 70.5596 -2.06107 -92.5167 28.0225 -92.5167 24.419 GPRESSAVG: 48390000 -9.06045 70.9362 25.6162 72.7891 -0.257307 -94.399 27.6456 -91.9177 24.058 TIMING: 48390000 CPU: 50161.1, 0.00847249/step Wall: 50161.1, 0.00847249/step, 3.78908 hours remaining, 3881.628906 MB of memory 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 1858.2211 10219.1976 6806.2282 73.2790 -67641.0058 -691.3679 0.0000 0.0000 21851.9197 -27523.5280 308.8482 -49375.4478 -27349.7327 310.1550 1.5163 25.0589 309686.7706 4.4440 4.9134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48390000 LDB: ============= START OF LOAD BALANCING ============== 50165.6 LDB: ============== END OF LOAD BALANCING =============== 50165.6 LDB: =============== DONE WITH MIGRATION ================ 50165.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50166 LDB: Largest compute 2942 load 0.041589 is 13.8% of average load 0.300868 LDB: Average compute 0.010243 is 3.4% of average load 0.300868 LDB: TIME 50166 LOAD: AVG 0.300868 MAX 0.329265 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50166 LOAD: AVG 0.300868 MAX 0.329265 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50166 LOAD: AVG 0.300868 MAX 0.316675 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50166 LDB: =============== DONE WITH MIGRATION ================ 50166 Info: useSync: 1 useProxySync: 0 PRESSURE: 48390500 -230.814 -191.47 304.515 -191.47 -267.204 -14.1274 304.515 -14.1274 -302.529 GPRESSURE: 48390500 -117.039 -248.448 245.345 -157.996 -385.826 -211.883 222.155 -10.8535 -209.075 PRESSAVG: 48390500 27.9437 10.5208 45.4293 10.5208 -7.12298 -28.1969 45.4293 -28.1969 2.30378 GPRESSAVG: 48390500 28.6172 8.82471 45.9497 9.12105 -9.60032 -25.458 47.447 -29.4118 2.46481 TIMING: 48390500 CPU: 50165.3, 0.00848642/step Wall: 50165.3, 0.00848642/step, 3.79414 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48390500 1852.5959 10424.2448 6847.8465 79.1897 -67783.3210 -641.4718 0.0000 0.0000 21745.0769 -27475.8390 307.3381 -49220.9159 -27312.6625 309.6240 -266.8489 -237.3133 311242.9491 7.7082 7.1606 PRESSURE: 48391000 231.681 79.3762 81.1283 79.3762 45.2823 -266.96 81.1283 -266.96 -335.115 GPRESSURE: 48391000 222.113 86.5552 -19.7217 -167.836 18.0903 -305.873 -120.719 -304.503 -225.498 PRESSAVG: 48391000 -32.0814 -32.7874 63.0008 -32.7874 -31.1797 -8.50587 63.0008 -8.50587 32.5769 GPRESSAVG: 48391000 -31.2975 -29.7597 64.5564 -29.8913 -29.1022 -8.07458 61.9616 -8.35956 32.7797 TIMING: 48391000 CPU: 50169.5, 0.00842186/step Wall: 50169.5, 0.00842186/step, 3.76411 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48391000 1844.3017 10342.7708 6844.0610 89.5711 -67544.5062 -946.9282 0.0000 0.0000 21915.4013 -27455.3285 309.7454 -49370.7299 -27282.4600 309.7310 -19.3841 4.9016 309602.2777 -10.2281 -9.2067 PRESSURE: 48391500 666.163 73.5362 -172.318 73.5362 275.398 -17.2557 -172.318 -17.2557 -419.975 GPRESSURE: 48391500 581.249 251.441 -357.802 -134.451 267.828 32.285 3.98383 108.113 -274.457 PRESSAVG: 48391500 11.291 22.6845 4.57718 22.6845 1.81376 -16.0349 4.57718 -16.0349 16.0443 GPRESSAVG: 48391500 13.8048 21.4442 6.8233 23.8174 1.57884 -17.4765 2.32474 -13.8232 16.6354 TIMING: 48391500 CPU: 50173.8, 0.00843585/step Wall: 50173.8, 0.00843585/step, 3.76918 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48391500 1874.6389 10373.0187 6818.3275 90.8728 -67874.7871 -631.1227 0.0000 0.0000 22065.1286 -27283.9233 311.8616 -49349.0519 -27108.8284 309.8580 173.8622 191.5397 310122.5052 9.7164 10.6730 LDB: ============= START OF LOAD BALANCING ============== 50179.1 LDB: ============== END OF LOAD BALANCING =============== 50179.1 LDB: =============== DONE WITH MIGRATION ================ 50179.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50179.5 LDB: Largest compute 130 load 0.042666 is 14.2% of average load 0.300852 LDB: Average compute 0.010262 is 3.4% of average load 0.300852 LDB: TIME 50179.5 LOAD: AVG 0.300852 MAX 0.322179 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50179.5 LOAD: AVG 0.300852 MAX 0.322179 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50179.5 LOAD: AVG 0.300852 MAX 0.316492 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50179.5 LDB: =============== DONE WITH MIGRATION ================ 50179.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48392000 -321.513 -211.055 242.615 -211.055 190.706 -45.2204 242.615 -45.2204 378.797 GPRESSURE: 48392000 -237.875 -51.352 238.334 -120.784 133.918 -3.42979 112.22 -87.9213 444.128 PRESSAVG: 48392000 -41.4564 38.3913 29.6149 38.3913 9.93152 74.0329 29.6149 74.0329 13.2469 GPRESSAVG: 48392000 -42.4641 40.0748 30.9827 37.0619 10.1702 77.2823 29.2048 72.5074 12.817 TIMING: 48392000 CPU: 50178, 0.00853225/step Wall: 50178, 0.00853225/step, 3.81107 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48392000 1817.0596 10337.3401 6850.7645 84.7775 -68027.0842 -514.0533 0.0000 0.0000 21922.4050 -27528.7908 309.8444 -49451.1958 -27359.5328 309.5677 82.6633 113.3902 309829.3407 -6.0927 -6.4923 PRESSURE: 48392500 -274.751 42.5374 -35.593 42.5374 -72.951 84.316 -35.593 84.316 -56.6566 GPRESSURE: 48392500 -440.747 -21.7202 -195.918 -0.111699 17.066 86.1417 -52.8136 175.484 13.1946 PRESSAVG: 48392500 46.3429 25.6472 -57.7047 25.6472 -6.10718 25.3404 -57.7047 25.3404 1.55288 GPRESSAVG: 48392500 44.5723 24.2891 -60.8855 26.124 -6.3779 24.1935 -56.8316 23.5582 3.56676 TIMING: 48392500 CPU: 50182.3, 0.00849434/step Wall: 50182.3, 0.00849434/step, 3.79296 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48392500 1865.6310 10254.1301 6870.6133 80.5507 -67891.7133 -677.1994 0.0000 0.0000 21804.9535 -27693.0341 308.1844 -49497.9876 -27515.9621 308.7900 -134.7863 -136.8288 311025.8192 13.9295 13.9204 PRESSURE: 48393000 334.174 71.1854 73.4953 71.1854 287.269 -7.63945 73.4953 -7.63945 -837.39 GPRESSURE: 48393000 239.549 -16.5605 -0.243334 71.3771 287.505 59.8072 5.27958 -111.224 -733.107 PRESSAVG: 48393000 38.8859 64.5787 17.4791 64.5787 1.67778 1.02578 17.4791 1.02578 6.57641 GPRESSAVG: 48393000 37.6304 66.041 19.2339 61.7981 1.68623 2.06883 15.6626 1.50394 5.01173 TIMING: 48393000 CPU: 50186.5, 0.00846167/step Wall: 50186.5, 0.00846167/step, 3.7772 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48393000 1882.4390 10342.6215 6851.2091 81.7814 -68075.7012 -530.9884 0.0000 0.0000 21900.7291 -27547.9095 309.5381 -49448.6386 -27382.1050 307.9036 -71.9824 -68.6843 310431.7446 15.7134 14.7761 PRESSURE: 48393500 -353.834 -316.783 -9.82658 -316.783 499.285 201.69 -9.82658 201.69 329.086 GPRESSURE: 48393500 -201.869 -319.714 40.1211 -270.573 434.387 191.107 115.513 192.111 302.706 PRESSAVG: 48393500 51.949 5.86698 9.94822 5.86698 -35.7111 20.392 9.94822 20.392 10.3268 GPRESSAVG: 48393500 50.0932 4.43155 9.30981 9.12437 -38.0368 19.234 11.286 18.5202 10.2052 TIMING: 48393500 CPU: 50190.7, 0.00844938/step Wall: 50190.7, 0.00844938/step, 3.77054 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48393500 1904.9690 10230.0937 6875.6013 77.2223 -67806.3436 -563.6556 0.0000 0.0000 22039.8429 -27242.2701 311.5043 -49282.1131 -27067.9086 310.7901 158.1787 178.4082 309748.7526 8.8549 7.4206 LDB: ============= START OF LOAD BALANCING ============== 50192.7 LDB: ============== END OF LOAD BALANCING =============== 50192.7 LDB: =============== DONE WITH MIGRATION ================ 50192.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50193 LDB: Largest compute 130 load 0.045804 is 15.2% of average load 0.301851 LDB: Average compute 0.010277 is 3.4% of average load 0.301851 LDB: TIME 50193 LOAD: AVG 0.301851 MAX 0.327151 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50193 LOAD: AVG 0.301851 MAX 0.327151 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50193 LOAD: AVG 0.301851 MAX 0.318403 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50193.1 LDB: =============== DONE WITH MIGRATION ================ 50193.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48394000 264.183 184.834 -176.734 184.834 440.002 228.833 -176.734 228.833 -154.3 GPRESSURE: 48394000 381.882 52.6837 -118.403 332.252 494.686 306.381 -269.652 334.314 -215.903 PRESSAVG: 48394000 67.5998 28.046 -31.2687 28.046 -8.75795 79.2239 -31.2687 79.2239 -7.249 GPRESSAVG: 48394000 65.9217 25.6591 -31.2966 28.6897 -8.62252 77.4364 -32.7849 79.6261 -8.28199 TIMING: 48394000 CPU: 50194.9, 0.00842963/step Wall: 50194.9, 0.00842963/step, 3.76055 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48394000 1851.6670 10271.2833 6780.7126 76.1247 -67946.1912 -448.6060 0.0000 0.0000 22049.4658 -27365.5438 311.6403 -49415.0096 -27195.1586 309.8502 183.2950 220.2217 309876.9240 17.1976 16.3391 PRESSURE: 48394500 620.243 396.957 126.712 396.957 390.487 -195.668 126.712 -195.668 615.316 GPRESSURE: 48394500 528.842 208.152 230.722 193.127 533.373 -168.087 -30.9662 -390.97 600.1 PRESSAVG: 48394500 2.84343 117.609 -0.914181 117.609 -13.7518 35.9415 -0.914181 35.9415 4.34629 GPRESSAVG: 48394500 3.52262 117.461 0.270346 117.367 -12.8394 36.1267 -0.324587 34.2657 5.69142 TIMING: 48394500 CPU: 50199.1, 0.00838878/step Wall: 50199.1, 0.00838878/step, 3.74116 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48394500 1853.4626 10311.7546 6842.4807 87.7053 -67657.9623 -561.6806 0.0000 0.0000 21931.5332 -27192.7064 309.9734 -49124.2396 -27017.9058 310.3157 542.0155 554.1049 310648.3476 -2.1874 -1.2085 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 -142.318 32.913 -82.0369 32.913 -365.1 72.6059 -82.0369 72.6059 365.611 GPRESSURE: 48395000 -249.695 62.9873 56.3895 83.4163 -180.042 131.687 -179.018 -25.9907 330.65 PRESSAVG: 48395000 83.2533 78.2763 -19.8492 78.2763 -47.9639 33.2209 -19.8492 33.2209 -21.9215 GPRESSAVG: 48395000 84.8517 78.8489 -19.0142 78.6721 -48.1084 28.9737 -20.8425 33.56 -21.2128 TIMING: 48395000 CPU: 50203.3, 0.00840165/step Wall: 50203.3, 0.00840165/step, 3.74574 hours remaining, 3881.628906 MB of memory 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 1841.5788 10261.9084 6840.3725 91.2639 -67646.3634 -762.9818 0.0000 0.0000 22033.1052 -27341.1164 311.4090 -49374.2216 -27157.4313 310.7861 -47.2690 -33.0290 311678.2590 4.4560 5.1768 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48395000 LDB: ============= START OF LOAD BALANCING ============== 50206.2 LDB: ============== END OF LOAD BALANCING =============== 50206.2 LDB: =============== DONE WITH MIGRATION ================ 50206.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50206.5 LDB: Largest compute 2882 load 0.046494 is 15.5% of average load 0.300114 LDB: Average compute 0.010252 is 3.4% of average load 0.300114 LDB: TIME 50206.5 LOAD: AVG 0.300114 MAX 0.3242 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50206.5 LOAD: AVG 0.300114 MAX 0.3242 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50206.5 LOAD: AVG 0.300114 MAX 0.316509 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50206.5 LDB: =============== DONE WITH MIGRATION ================ 50206.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48395500 -372.234 129.047 292.539 129.047 -233.502 441.489 292.539 441.489 -98.4982 GPRESSURE: 48395500 -300.344 206.038 234.598 -129.226 -302.152 557.668 129.369 284.042 -3.16887 PRESSAVG: 48395500 -22.6125 5.70562 -29.7702 5.70562 14.9133 -23.3403 -29.7702 -23.3403 6.42531 GPRESSAVG: 48395500 -21.5652 3.49514 -28.8557 5.96778 14.6491 -20.0278 -30.4784 -23.6326 7.16649 TIMING: 48395500 CPU: 50207.6, 0.0084158/step Wall: 50207.6, 0.0084158/step, 3.75088 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48395500 1931.6194 10416.9506 6882.3622 82.5983 -67718.6583 -722.4832 0.0000 0.0000 21906.1402 -27221.4708 309.6145 -49127.6110 -27068.9077 310.5632 -234.7448 -201.8881 310451.3109 -0.4246 0.0835 PRESSURE: 48396000 -690.849 128.56 210.934 128.56 -410.525 -39.2057 210.934 -39.2057 96.2398 GPRESSURE: 48396000 -663.695 37.1448 249.731 -13.1567 -364.154 236.951 158.035 -99.5194 115.391 PRESSAVG: 48396000 20.3853 56.3382 85.9365 56.3382 -28.4181 -2.18169 85.9365 -2.18169 16.7921 GPRESSAVG: 48396000 21.7224 55.1371 86.4624 57.4298 -27.8442 -4.11696 84.978 -0.45956 16.2184 TIMING: 48396000 CPU: 50211.8, 0.00841682/step Wall: 50211.8, 0.00841682/step, 3.75016 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48396000 1906.0127 10389.5979 6899.7542 84.7757 -67654.1187 -866.9043 0.0000 0.0000 22061.4292 -27179.4533 311.8094 -49240.8825 -27012.2435 311.7120 -335.0449 -304.1531 309213.9417 2.9198 3.3655 PRESSURE: 48396500 -256.466 187.609 170.55 187.609 649.404 -69.8802 170.55 -69.8802 395.453 GPRESSURE: 48396500 -183.606 25.0334 140.319 -20.5416 663.655 20.4653 -57.5605 -171.748 321.56 PRESSAVG: 48396500 6.14063 92.7291 -20.232 92.7291 14.7353 -37.1151 -20.232 -37.1151 20.8599 GPRESSAVG: 48396500 7.51117 91.6185 -20.4451 94.2883 14.6359 -34.7655 -18.0433 -37.1743 19.7954 TIMING: 48396500 CPU: 50216, 0.00842773/step Wall: 50216, 0.00842773/step, 3.75385 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48396500 1819.3580 10453.3023 6779.3407 76.0174 -67792.9707 -628.2336 0.0000 0.0000 22015.6341 -27277.5520 311.1621 -49293.1860 -27108.4490 311.8210 262.7969 267.2031 309794.4268 13.9119 13.9808 LDB: ============= START OF LOAD BALANCING ============== 50219.6 LDB: ============== END OF LOAD BALANCING =============== 50219.6 LDB: =============== DONE WITH MIGRATION ================ 50219.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50220 LDB: Largest compute 2961 load 0.042866 is 14.2% of average load 0.301201 LDB: Average compute 0.010299 is 3.4% of average load 0.301201 LDB: TIME 50220 LOAD: AVG 0.301201 MAX 0.327647 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50220 LOAD: AVG 0.301201 MAX 0.327647 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50220 LOAD: AVG 0.301201 MAX 0.317544 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50220 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50220 PRESSURE: 48397000 -332.026 233.497 -41.0834 233.497 -596.703 -37.4892 -41.0834 -37.4892 -104.094 GPRESSURE: 48397000 -317.298 195.97 -95.7893 95.4156 -594.662 -158.145 115.293 56.2422 -121.545 PRESSAVG: 48397000 -38.5686 -38.0577 -3.29402 -38.0577 41.6056 34.3776 -3.29402 34.3776 -4.31255 GPRESSAVG: 48397000 -38.1809 -38.3286 -3.0728 -40.5067 43.3338 33.0258 -2.6364 34.3467 -4.45471 TIMING: 48397000 CPU: 50220.2, 0.00846215/step Wall: 50220.2, 0.00846216/step, 3.76801 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48397000 1810.0759 10383.9495 6855.5052 93.8059 -67525.9017 -926.3822 0.0000 0.0000 21773.9500 -27534.9975 307.7462 -49308.9475 -27350.2502 309.7229 -344.2740 -344.5019 311149.5774 -0.4252 0.2327 PRESSURE: 48397500 -171.935 0.691753 127.99 0.691753 -21.8434 177.247 127.99 177.247 -300.8 GPRESSURE: 48397500 -98.2942 -10.5724 123.851 73.382 85.4441 171.432 -22.6433 191.629 -342.617 PRESSAVG: 48397500 -51.6936 -44.1323 -7.02395 -44.1323 -8.28575 41.3517 -7.02395 41.3517 5.37051 GPRESSAVG: 48397500 -52.3683 -44.1484 -7.6136 -42.7402 -9.90902 41.2096 -7.09759 42.1793 4.70656 TIMING: 48397500 CPU: 50224.4, 0.00846722/step Wall: 50224.4, 0.00846721/step, 3.76909 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48397500 1924.3407 10413.6963 6816.4249 70.4518 -67971.5913 -627.5292 0.0000 0.0000 21980.1584 -27394.0484 310.6607 -49374.2068 -27217.4750 310.3711 -164.8594 -118.4890 310386.3788 -18.2030 -19.1903 PRESSURE: 48398000 205.611 -23.9001 239.117 -23.9001 462.092 -70.8984 239.117 -70.8984 543.154 GPRESSURE: 48398000 292.954 -39.7461 220.372 -86.2765 532.286 -20.804 129.004 -41.7669 430.499 PRESSAVG: 48398000 9.77041 1.61105 -37.0521 1.61105 -76.2865 -52.7776 -37.0521 -52.7776 25.4286 GPRESSAVG: 48398000 9.54675 3.25829 -36.2439 2.57354 -76.7895 -50.4505 -34.7382 -52.3658 26.5003 TIMING: 48398000 CPU: 50228.7, 0.00849847/step Wall: 50228.7, 0.00849848/step, 3.78182 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48398000 1886.6574 10532.3022 6855.0277 74.7980 -68165.7951 -406.2225 0.0000 0.0000 22052.3988 -27170.8335 311.6817 -49223.2322 -27003.1721 310.2522 403.6192 418.5797 311117.6513 -13.6958 -13.5808 LDB: ============= START OF LOAD BALANCING ============== 50233.2 LDB: ============== END OF LOAD BALANCING =============== 50233.2 LDB: =============== DONE WITH MIGRATION ================ 50233.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50233.6 LDB: Largest compute 2942 load 0.045192 is 15.1% of average load 0.299302 LDB: Average compute 0.010251 is 3.4% of average load 0.299302 LDB: TIME 50233.6 LOAD: AVG 0.299302 MAX 0.321543 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50233.6 LOAD: AVG 0.299302 MAX 0.321543 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50233.6 LOAD: AVG 0.299302 MAX 0.315731 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50233.6 LDB: =============== DONE WITH MIGRATION ================ 50233.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48398500 52.5448 228.364 -485.242 228.364 465.521 81.2916 -485.242 81.2916 148.617 GPRESSURE: 48398500 63.2301 160.399 -307.987 287.43 470.215 -57.0164 -188.039 41.8996 198.613 PRESSAVG: 48398500 -33.0874 36.5398 -75.1678 36.5398 35.2449 48.3607 -75.1678 48.3607 11.448 GPRESSAVG: 48398500 -33.6769 37.7528 -73.7204 35.8002 35.3493 48.5168 -73.8957 48.7483 11.2062 TIMING: 48398500 CPU: 50233, 0.00857177/step Wall: 50233, 0.00857177/step, 3.81325 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48398500 1881.3611 10336.3045 6904.3163 84.4809 -67900.1297 -509.1065 0.0000 0.0000 22068.1007 -27134.6726 311.9036 -49202.7733 -26968.4541 311.7589 222.2277 244.0193 310228.6294 4.5352 4.2928 PRESSURE: 48399000 -201.221 83.3224 -60.2128 83.3224 334.679 144.396 -60.2128 144.396 1126.66 GPRESSURE: 48399000 75.6766 75.9555 -119.486 66.2659 526.337 138.341 4.01071 315.023 805.313 PRESSAVG: 48399000 -17.6217 33.6526 -12.6934 33.6526 -9.446 -1.18469 -12.6934 -1.18469 10.1048 GPRESSAVG: 48399000 -16.9268 33.1491 -12.6158 31.5948 -8.51491 -0.645427 -10.8098 -3.18531 10.0523 TIMING: 48399000 CPU: 50237.2, 0.0085129/step Wall: 50237.2, 0.0085129/step, 3.78587 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48399000 1856.3173 10348.9754 6933.6326 70.9968 -67823.1440 -655.9599 0.0000 0.0000 21896.1415 -27373.0402 309.4732 -49269.1817 -27197.1252 310.7570 420.0404 469.1088 310820.1672 -5.6543 -5.1298 PRESSURE: 48399500 166.252 -3.20887 -35.4085 -3.20887 -1.38591 73.7135 -35.4085 73.7135 44.7045 GPRESSURE: 48399500 183.754 -233.47 1.20665 -4.31651 81.2976 37.2091 40.8993 264.536 -53.2174 PRESSAVG: 48399500 -40.6901 -69.4349 -31.986 -69.4349 52.8649 -3.38834 -31.986 -3.38834 11.7458 GPRESSAVG: 48399500 -39.8144 -67.968 -31.4345 -67.431 52.0709 -3.72063 -35.3817 -0.723173 12.4082 TIMING: 48399500 CPU: 50241.5, 0.00849864/step Wall: 50241.5, 0.00849865/step, 3.77836 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48399500 1888.4115 10329.8572 6923.0589 79.2586 -67623.7708 -861.8829 0.0000 0.0000 21961.0823 -27303.9850 310.3911 -49265.0674 -27132.1543 310.4983 69.8567 70.6114 310183.7352 7.9735 8.2216 LDB: ============= START OF LOAD BALANCING ============== 50246.8 LDB: ============== END OF LOAD BALANCING =============== 50246.8 LDB: =============== DONE WITH MIGRATION ================ 50246.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50247.2 LDB: Largest compute 2942 load 0.041768 is 13.9% of average load 0.300208 LDB: Average compute 0.010272 is 3.4% of average load 0.300208 LDB: TIME 50247.2 LOAD: AVG 0.300208 MAX 0.323668 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50247.2 LOAD: AVG 0.300208 MAX 0.323668 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50247.2 LOAD: AVG 0.300208 MAX 0.31631 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50247.2 LDB: =============== DONE WITH MIGRATION ================ 50247.2 Info: useSync: 1 useProxySync: 0 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 243.935 314.501 274.595 314.501 128.937 -253.898 274.595 -253.898 -31.4398 GPRESSURE: 48400000 410.049 212.901 367.803 298.338 33.1057 -391.466 268.14 -76.7365 -3.72953 PRESSAVG: 48400000 20.3641 -27.3932 -24.4007 -27.3932 73.0233 8.97958 -24.4007 8.97958 -13.5421 GPRESSAVG: 48400000 19.3807 -27.7653 -24.9091 -28.9324 74.5885 7.65901 -24.3052 10.3616 -13.3205 TIMING: 48400000 CPU: 50245.7, 0.00846125/step Wall: 50245.7, 0.00846125/step, 3.76055 hours remaining, 3881.628906 MB of memory 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 1863.9923 10382.0165 6899.6495 78.5386 -67896.1642 -631.3443 0.0000 0.0000 21979.8912 -27323.4204 310.6569 -49303.3116 -27148.0608 310.3410 113.8106 146.4751 310439.7332 26.6151 26.8829 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48400000 PRESSURE: 48400500 582.171 -51.0274 -73.9086 -51.0274 744.794 124.846 -73.9086 124.846 -415.622 GPRESSURE: 48400500 726.375 77.7653 50.1041 -13.5881 502.152 166.035 -107.393 112.163 -334.553 PRESSAVG: 48400500 -20.2913 -3.69614 35.1028 -3.69614 -9.8551 35.5865 35.1028 35.5865 21.5839 GPRESSAVG: 48400500 -20.4479 -4.03001 36.8523 -1.31374 -9.47622 37.6044 36.5913 35.2358 21.2151 TIMING: 48400500 CPU: 50249.9, 0.00842273/step Wall: 50249.9, 0.00842273/step, 3.74226 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48400500 1844.7257 10310.5374 6888.5473 84.2396 -67755.6206 -527.8693 0.0000 0.0000 21700.2446 -27455.1951 306.7045 -49155.4398 -27278.8004 309.7003 303.7807 297.9914 311484.2542 -2.8542 -2.9030 PRESSURE: 48401000 184.6 -72.895 229.57 -72.895 347.366 34.7893 229.57 34.7893 -347.948 GPRESSURE: 48401000 244.436 -60.8205 124.54 -150.693 351.851 -176.453 220.257 -76.7607 -362.364 PRESSAVG: 48401000 -16.6344 7.11966 78.9767 7.11966 -27.5404 -16.5297 78.9767 -16.5297 -8.95804 GPRESSAVG: 48401000 -15.0281 7.82639 75.9177 7.87841 -28.1152 -17.5448 78.1739 -17.1003 -10.5639 TIMING: 48401000 CPU: 50254.1, 0.00843459/step Wall: 50254.1, 0.00843459/step, 3.74636 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48401000 1859.6793 10346.9261 6889.8801 92.8357 -67641.7392 -799.6152 0.0000 0.0000 22067.4433 -27184.5899 311.8944 -49252.0332 -27009.7042 310.1761 61.3394 77.9744 311393.8055 -17.7110 -17.9024 PRESSURE: 48401500 111.042 -413.754 -111.13 -413.754 -90.6849 -200.949 -111.13 -200.949 112.417 GPRESSURE: 48401500 82.3834 -265.352 -195.518 -332.99 16.138 -253.649 -147.656 -397.431 98.563 PRESSAVG: 48401500 27.468 -41.4968 75.5022 -41.4968 -23.8773 -23.9525 75.5022 -23.9525 -24.6037 GPRESSAVG: 48401500 26.4945 -41.5611 75.2813 -42.3697 -24.5921 -24.2105 75.9292 -24.2419 -23.8327 TIMING: 48401500 CPU: 50258.4, 0.00843839/step Wall: 50258.4, 0.00843838/step, 3.74688 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48401500 1884.1042 10412.7455 6920.8483 89.4861 -68024.9820 -564.4350 0.0000 0.0000 22008.7570 -27273.4759 311.0649 -49282.2330 -27104.9195 311.2189 44.2579 65.6948 308874.3208 -7.0043 -7.3101 LDB: ============= START OF LOAD BALANCING ============== 50260.3 LDB: ============== END OF LOAD BALANCING =============== 50260.3 LDB: =============== DONE WITH MIGRATION ================ 50260.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50260.7 LDB: Largest compute 3191 load 0.041931 is 14.0% of average load 0.300381 LDB: Average compute 0.010286 is 3.4% of average load 0.300381 LDB: TIME 50260.7 LOAD: AVG 0.300381 MAX 0.327918 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50260.7 LOAD: AVG 0.300381 MAX 0.327918 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50260.7 LOAD: AVG 0.300381 MAX 0.316611 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50260.7 LDB: =============== DONE WITH MIGRATION ================ 50260.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48402000 151.833 -87.6179 -39.9297 -87.6179 -213.134 52.044 -39.9297 52.044 553.947 GPRESSURE: 48402000 149.958 -60.1788 -65.64 106.909 -142.323 40.588 2.99823 -36.3961 553.851 PRESSAVG: 48402000 45.5258 -32.4678 93.0523 -32.4678 -21.7785 42.1299 93.0523 42.1299 6.44707 GPRESSAVG: 48402000 43.9758 -33.7187 92.2873 -30.4532 -20.9875 43.1988 93.3218 40.2587 5.31422 TIMING: 48402000 CPU: 50262.6, 0.00848195/step Wall: 50262.6, 0.00848195/step, 3.76504 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48402000 1851.1826 10347.5837 6912.8512 90.5085 -67996.0727 -849.9610 0.0000 0.0000 22029.6014 -27614.3065 311.3595 -49643.9078 -27433.4458 310.1986 164.2151 187.1619 308986.4353 10.0648 9.4342 PRESSURE: 48402500 56.7253 -77.9539 -508.357 -77.9539 968.129 257.803 -508.357 257.803 510.936 GPRESSURE: 48402500 125.052 -29.3951 -444.245 -99.996 868.587 285.402 -517.775 35.3028 554.119 PRESSAVG: 48402500 -24.0675 -61.9491 22.3656 -61.9491 20.7285 -13.9494 22.3656 -13.9494 14.719 GPRESSAVG: 48402500 -23.9203 -59.6181 19.7825 -62.5077 20.8529 -13.6947 22.3348 -15.5324 13.6194 TIMING: 48402500 CPU: 50266.8, 0.00847182/step Wall: 50266.8, 0.00847182/step, 3.75937 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48402500 1857.7174 10382.5018 6855.2638 92.1393 -68202.1204 -377.7020 0.0000 0.0000 21880.1308 -27512.0694 309.2469 -49392.2002 -27341.3953 309.5854 511.9301 515.9195 309796.6802 3.7933 3.5174 PRESSURE: 48403000 -109.678 271.392 190.541 271.392 -42.9478 -382.227 190.541 -382.227 986.676 GPRESSURE: 48403000 -49.0031 256.045 274.957 56.2325 156.369 -620.353 121.062 -226.428 779.24 PRESSAVG: 48403000 35.143 -19.4636 -15.7785 -19.4636 24.2364 -56.7364 -15.7785 -56.7364 -1.91386 GPRESSAVG: 48403000 34.8896 -21.0451 -14.8959 -19.4134 23.4075 -58.4514 -18.3133 -55.6474 -1.96698 TIMING: 48403000 CPU: 50271.1, 0.00844333/step Wall: 50271.1, 0.00844333/step, 3.74556 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48403000 1857.3588 10364.5414 6875.2157 77.1450 -68089.8074 -496.4583 0.0000 0.0000 21743.3360 -27668.6689 307.3135 -49412.0048 -27510.5444 309.3126 278.0167 295.5353 309985.4111 19.1552 18.7767 LDB: ============= START OF LOAD BALANCING ============== 50273.9 LDB: ============== END OF LOAD BALANCING =============== 50273.9 LDB: =============== DONE WITH MIGRATION ================ 50273.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50274.2 LDB: Largest compute 1114 load 0.042363 is 14.1% of average load 0.301156 LDB: Average compute 0.010286 is 3.4% of average load 0.301156 LDB: TIME 50274.2 LOAD: AVG 0.301156 MAX 0.33371 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50274.2 LOAD: AVG 0.301156 MAX 0.33371 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50274.2 LOAD: AVG 0.301156 MAX 0.317469 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50274.2 LDB: =============== DONE WITH MIGRATION ================ 50274.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48403500 -53.3927 327.109 17.4432 327.109 -152.736 -81.9335 17.4432 -81.9335 -199.408 GPRESSURE: 48403500 68.7849 325.012 9.0522 254.184 -142.262 -51.8045 43.8106 163.081 -218.52 PRESSAVG: 48403500 -17.2662 -8.15853 32.6556 -8.15853 12.897 -16.8289 32.6556 -16.8289 -16.996 GPRESSAVG: 48403500 -16.5927 -8.61907 33.7175 -7.51887 13.1145 -16.8944 30.4355 -16.1004 -19.4055 TIMING: 48403500 CPU: 50275.3, 0.00844672/step Wall: 50275.3, 0.00844672/step, 3.74589 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48403500 1894.4764 10265.0378 6872.3178 86.4529 -68216.4190 -440.8080 0.0000 0.0000 21609.1195 -27929.8226 305.4166 -49538.9421 -27776.6348 307.8263 -135.1791 -97.3324 309359.2907 -7.1217 -7.6279 PRESSURE: 48404000 -551.635 67.1447 -200.569 67.1447 -284.573 40.0824 -200.569 40.0824 484.248 GPRESSURE: 48404000 -677.331 112.756 -214.152 20.8626 -196.812 168.022 -118.865 -27.4373 531.042 PRESSAVG: 48404000 -11.0776 22.8715 46.7244 22.8715 16.7541 -13.0896 46.7244 -13.0896 -9.40745 GPRESSAVG: 48404000 -9.9218 23.4427 45.38 23.1882 18.2593 -9.69877 47.6155 -13.5249 -8.35651 TIMING: 48404000 CPU: 50279.5, 0.00841083/step Wall: 50279.5, 0.00841083/step, 3.7288 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48404000 1852.4014 10212.2329 6868.6759 81.4616 -68235.7186 -474.2327 0.0000 0.0000 21852.6351 -27842.5444 308.8583 -49695.1795 -27667.4580 307.1676 -117.3200 -114.3669 310195.9570 -1.2437 -0.0063 PRESSURE: 48404500 -74.2418 -85.2314 -94.3315 -85.2314 -135.239 91.794 -94.3315 91.794 738.748 GPRESSURE: 48404500 -94.6848 -158.929 -184.135 -81.7196 -73.7186 -76.2764 -9.36656 93.9572 712.839 PRESSAVG: 48404500 -13.6292 5.26105 -12.0334 5.26105 41.4039 -29.9213 -12.0334 -29.9213 -39.4503 GPRESSAVG: 48404500 -14.0584 3.20944 -9.91735 7.50897 42.2499 -30.5701 -13.8276 -29.7464 -38.2752 TIMING: 48404500 CPU: 50283.7, 0.00841017/step Wall: 50283.7, 0.00841017/step, 3.72734 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48404500 1875.2125 10400.2130 6842.0666 73.1727 -67998.3395 -578.6626 0.0000 0.0000 21849.2011 -27537.1361 308.8098 -49386.3372 -27360.9141 308.4560 176.4224 181.4786 309962.1064 -3.8918 -3.3612 LDB: ============= START OF LOAD BALANCING ============== 50287.3 LDB: ============== END OF LOAD BALANCING =============== 50287.3 LDB: =============== DONE WITH MIGRATION ================ 50287.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50287.7 LDB: Largest compute 3055 load 0.041355 is 13.8% of average load 0.300478 LDB: Average compute 0.010235 is 3.4% of average load 0.300478 LDB: TIME 50287.7 LOAD: AVG 0.300478 MAX 0.320849 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50287.7 LOAD: AVG 0.300478 MAX 0.320849 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50287.7 LOAD: AVG 0.300478 MAX 0.316839 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50287.7 LDB: =============== DONE WITH MIGRATION ================ 50287.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48405000 59.0613 737.873 495.426 737.873 -140.441 357.498 495.426 357.498 -246.104 GPRESSURE: 48405000 67.68 622.945 420.52 521.878 -78.9586 198.584 459.207 377.745 -286.289 PRESSAVG: 48405000 12.5886 1.8636 17.3521 1.8636 21.7084 24.5653 17.3521 24.5653 11.1492 GPRESSAVG: 48405000 12.4996 2.79952 16.1606 1.44938 23.0823 25.098 18.1067 23.6351 9.66542 TIMING: 48405000 CPU: 50287.9, 0.00843651/step Wall: 50287.9, 0.00843651/step, 3.73784 hours remaining, 3881.628906 MB of memory 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 1823.7421 10409.1879 6898.7717 85.1759 -68052.9576 -523.4315 0.0000 0.0000 21986.4436 -27373.0679 310.7495 -49359.5115 -27199.9795 310.1906 -109.1612 -99.1894 310491.1529 15.1487 15.0825 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48405000 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: 48405500 -522.358 140.528 80.3192 140.528 0.0655078 -353.205 80.3192 -353.205 146.577 GPRESSURE: 48405500 -373.61 299.64 164.286 208.335 46.7623 -429.364 -92.2321 -278.746 87.448 PRESSAVG: 48405500 6.8341 -32.7952 12.7477 -32.7952 -6.5889 22.2953 12.7477 22.2953 -9.95265 GPRESSAVG: 48405500 7.99405 -32.778 12.0044 -32.5804 -6.02649 22.3831 11.1935 23.4588 -8.89817 TIMING: 48405500 CPU: 50292.1, 0.00842266/step Wall: 50292.1, 0.00842266/step, 3.73054 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48405500 1890.4272 10311.9101 6869.6154 83.6136 -67770.1851 -670.8500 0.0000 0.0000 21721.4054 -27564.0634 307.0036 -49285.4688 -27398.7898 309.9375 -125.2384 -79.8001 311339.9018 -3.2358 -2.3102 PRESSURE: 48406000 -303.772 -280.128 297.647 -280.128 -761.097 -158.574 297.647 -158.574 -132.438 GPRESSURE: 48406000 -362.812 -221.154 272.472 -383.382 -546.054 -53.1762 252.362 -293.819 -176.504 PRESSAVG: 48406000 23.342 24.6325 -23.3197 24.6325 -7.13516 -29.5006 -23.3197 -29.5006 -1.85972 GPRESSAVG: 48406000 23.4162 21.6989 -23.8205 25.7142 -6.77692 -29.0034 -22.497 -30.8006 -2.07772 TIMING: 48406000 CPU: 50296.3, 0.00839799/step Wall: 50296.3, 0.00839799/step, 3.71844 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48406000 1893.6092 10322.7084 6877.0907 89.9600 -68080.3177 -543.1641 0.0000 0.0000 21757.2533 -27682.8602 307.5102 -49440.1135 -27507.9483 308.9055 -399.1023 -361.7903 310219.5345 4.7824 4.8538 LDB: ============= START OF LOAD BALANCING ============== 50300.8 LDB: ============== END OF LOAD BALANCING =============== 50300.8 LDB: =============== DONE WITH MIGRATION ================ 50300.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50301.1 LDB: Largest compute 130 load 0.040457 is 13.5% of average load 0.300462 LDB: Average compute 0.010244 is 3.4% of average load 0.300462 LDB: TIME 50301.1 LOAD: AVG 0.300462 MAX 0.328736 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50301.1 LOAD: AVG 0.300462 MAX 0.328736 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50301.2 LOAD: AVG 0.300462 MAX 0.316324 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50301.2 LDB: =============== DONE WITH MIGRATION ================ 50301.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48406500 449.442 63.6044 -154.062 63.6044 134.17 -140.9 -154.062 -140.9 167.636 GPRESSURE: 48406500 403.111 -36.622 -122.49 -12.2514 141.363 -124.747 -151.698 -206.545 210.224 PRESSAVG: 48406500 69.1741 -58.2708 38.8562 -58.2708 -43.8235 -43.2272 38.8562 -43.2272 -15.5947 GPRESSAVG: 48406500 68.7116 -57.526 39.6293 -59.014 -44.3324 -44.8642 38.0853 -42.8506 -15.341 TIMING: 48406500 CPU: 50300.5, 0.0084119/step Wall: 50300.5, 0.0084119/step, 3.72343 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48406500 1848.9337 10381.7818 6827.7687 79.0299 -67946.0092 -627.8011 0.0000 0.0000 21904.5892 -27531.7070 309.5926 -49436.2962 -27367.0537 309.3339 250.4160 251.5659 310424.0030 3.2519 3.0127 PRESSURE: 48407000 -611.793 -215.672 282.475 -215.672 110.894 200.756 282.475 200.756 -517.271 GPRESSURE: 48407000 -663.773 -177.888 224.101 119.306 128.726 203.969 126.355 258.943 -395.12 PRESSAVG: 48407000 44.0559 -24.8637 43.6933 -24.8637 9.15407 -35.6062 43.6933 -35.6062 -13.219 GPRESSAVG: 48407000 43.7641 -26.0904 42.8132 -22.0156 8.52126 -35.7963 44.8399 -35.5762 -13.5904 TIMING: 48407000 CPU: 50304.7, 0.00843568/step Wall: 50304.7, 0.00843568/step, 3.73279 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48407000 1881.4276 10385.9621 6809.4784 83.6739 -67423.3970 -790.9859 0.0000 0.0000 22027.3749 -27026.4659 311.3280 -49053.8408 -26858.8155 310.4803 -339.3900 -310.0559 310647.4505 13.3303 12.8983 PRESSURE: 48407500 175.421 -141.662 231.778 -141.662 588.94 -211.565 231.778 -211.565 9.25138 GPRESSURE: 48407500 276.911 -257.774 90.1013 -137.469 567.901 69.7071 64.8032 -414.968 -0.635149 PRESSAVG: 48407500 48.1826 -23.0639 -11.1515 -23.0639 10.0002 -54.5823 -11.1515 -54.5823 11.6735 GPRESSAVG: 48407500 46.2581 -22.562 -10.2358 -21.6244 10.8714 -52.455 -12.0994 -55.0503 10.9025 TIMING: 48407500 CPU: 50309, 0.00848662/step Wall: 50309, 0.00848662/step, 3.75415 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48407500 1812.0048 10265.4819 6807.2674 100.0009 -67705.7607 -633.3521 0.0000 0.0000 22095.3423 -27259.0154 312.2887 -49354.3577 -27085.0067 311.5022 257.8709 281.3921 310322.4428 23.2854 22.6773 LDB: ============= START OF LOAD BALANCING ============== 50314.3 LDB: ============== END OF LOAD BALANCING =============== 50314.3 LDB: =============== DONE WITH MIGRATION ================ 50314.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50314.7 LDB: Largest compute 2961 load 0.045311 is 15.1% of average load 0.300481 LDB: Average compute 0.010249 is 3.4% of average load 0.300481 LDB: TIME 50314.7 LOAD: AVG 0.300481 MAX 0.327098 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50314.7 LOAD: AVG 0.300481 MAX 0.327098 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50314.7 LOAD: AVG 0.300481 MAX 0.316959 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50314.7 LDB: =============== DONE WITH MIGRATION ================ 50314.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48408000 633.684 160.033 -244.631 160.033 500.788 186.704 -244.631 186.704 438.433 GPRESSURE: 48408000 613.622 244.873 -121.193 261.048 515.501 36.2602 -115.965 98.9887 469.495 PRESSAVG: 48408000 40.3701 -1.66011 45.1193 -1.66011 -77.6098 8.09712 45.1193 8.09712 -12.8623 GPRESSAVG: 48408000 40.3372 -2.55331 44.912 -2.00826 -77.6082 7.36505 44.901 9.37952 -12.135 TIMING: 48408000 CPU: 50313.2, 0.00849119/step Wall: 50313.2, 0.00849119/step, 3.75499 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48408000 1861.0346 10501.2215 6853.9125 89.7857 -67989.3776 -508.5892 0.0000 0.0000 21970.3458 -27221.6668 310.5220 -49192.0125 -27055.5877 311.1471 524.3016 532.8728 311034.6187 -16.7007 -16.4686 PRESSURE: 48408500 403.232 -205.27 -372.26 -205.27 830.59 -521.107 -372.26 -521.107 331.829 GPRESSURE: 48408500 553.462 -268.262 -213.95 150.478 682.213 -482.351 -138.786 -578.209 422.368 PRESSAVG: 48408500 30.9457 51.5705 -3.13754 51.5705 -64.9705 40.0901 -3.13754 40.0901 0.0397904 GPRESSAVG: 48408500 32.1623 53.5809 -3.98618 52.7494 -65.2594 39.9633 -4.27919 38.8764 -0.213382 TIMING: 48408500 CPU: 50317.5, 0.00850636/step Wall: 50317.5, 0.00850636/step, 3.76052 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48408500 1902.7564 10302.6902 6862.5799 94.2498 -68119.6939 -431.8560 0.0000 0.0000 22032.2858 -27356.9877 311.3975 -49389.2736 -27185.7495 310.7563 521.8835 552.6809 308351.5551 -11.3284 -11.1035 PRESSURE: 48409000 20.4377 162.135 -35.1296 162.135 141.29 77.2477 -35.1296 77.2477 4.84459 GPRESSURE: 48409000 -1.68663 168.775 -238.592 53.7088 97.0351 76.6798 75.3348 -170.938 96.6692 PRESSAVG: 48409000 54.2148 -8.94212 11.7539 -8.94212 -35.0553 -54.682 11.7539 -54.682 21.6243 GPRESSAVG: 48409000 52.097 -10.5606 9.43903 -9.25986 -34.449 -53.4604 13.0562 -55.1341 23.0749 TIMING: 48409000 CPU: 50321.7, 0.0084901/step Wall: 50321.7, 0.00849011/step, 3.75216 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48409000 1912.4142 10462.8678 6886.2882 93.1205 -67915.7184 -561.0134 0.0000 0.0000 21962.0915 -27159.9497 310.4053 -49122.0411 -26978.3554 311.7424 55.5240 64.0059 311168.7874 13.5946 13.5743 PRESSURE: 48409500 127.667 -77.5733 -126.087 -77.5733 433.478 -346.109 -126.087 -346.109 -9.23736 GPRESSURE: 48409500 274.514 -16.4569 -92.4486 -27.0878 399.326 -288.61 -158.88 -362.445 3.05365 PRESSAVG: 48409500 65.3649 51.11 -16.8137 51.11 -48.0984 -11.6456 -16.8137 -11.6456 -10.8344 GPRESSAVG: 48409500 65.2404 53.1351 -16.695 54.8403 -47.2083 -11.348 -14.4119 -11.5213 -11.254 TIMING: 48409500 CPU: 50325.9, 0.00843478/step Wall: 50325.9, 0.00843478/step, 3.72653 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48409500 1900.7385 10474.0366 6854.9199 87.6722 -68115.5321 -594.6388 0.0000 0.0000 21956.5466 -27436.2571 310.3270 -49392.8037 -27263.4184 311.7080 183.9692 225.6310 309070.7483 2.1440 2.2594 LDB: ============= START OF LOAD BALANCING ============== 50327.9 LDB: ============== END OF LOAD BALANCING =============== 50327.9 LDB: =============== DONE WITH MIGRATION ================ 50327.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50328.3 LDB: Largest compute 89 load 0.045551 is 15.1% of average load 0.302021 LDB: Average compute 0.010303 is 3.4% of average load 0.302021 LDB: TIME 50328.3 LOAD: AVG 0.302021 MAX 0.327753 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50328.3 LOAD: AVG 0.302021 MAX 0.327753 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50328.3 LOAD: AVG 0.302021 MAX 0.318167 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50328.3 LDB: =============== DONE WITH MIGRATION ================ 50328.3 Info: useSync: 1 useProxySync: 0 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 247.406 -134.484 -168.796 -134.484 -690.693 -336.841 -168.796 -336.841 36.4127 GPRESSURE: 48410000 259.845 -209.015 120.675 -27.4785 -545.251 -199.054 -211.733 -292.637 -140.032 PRESSAVG: 48410000 -35.709 35.3245 27.032 35.3245 22.282 -82.3466 27.032 -82.3466 -6.90053 GPRESSAVG: 48410000 -35.8044 34.7186 27.8186 34.8561 19.2461 -81.6016 26.4475 -82.4581 -6.87805 TIMING: 48410000 CPU: 50330.2, 0.00856927/step Wall: 50330.2, 0.00856927/step, 3.78476 hours remaining, 3881.628906 MB of memory 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 1867.8041 10358.1701 6827.0520 86.5992 -67919.8975 -673.4761 0.0000 0.0000 21904.2070 -27549.5411 309.5872 -49453.7481 -27384.4461 309.6012 -135.6245 -141.8128 310205.8854 -6.7759 -7.8121 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48410000 PRESSURE: 48410500 -158.097 -366.962 54.9945 -366.962 -312.509 327.413 54.9945 327.413 -47.4111 GPRESSURE: 48410500 -173.996 -373.89 3.97189 -410.452 -273.513 97.0804 -162.683 205.555 -54.4383 PRESSAVG: 48410500 84.1814 -48.054 54.691 -48.054 -45.3023 -48.1093 54.691 -48.1093 6.0281 GPRESSAVG: 48410500 84.3059 -49.7429 54.8713 -45.6377 -45.0018 -47.9544 52.9128 -48.9268 6.05991 TIMING: 48410500 CPU: 50334.5, 0.00848347/step Wall: 50334.5, 0.00848347/step, 3.74569 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48410500 1795.4050 10301.9132 6876.9085 69.9547 -67828.2420 -815.2193 0.0000 0.0000 22126.0905 -27473.1894 312.7233 -49599.2798 -27297.2731 309.3756 -172.6726 -167.3158 309621.4307 14.9691 15.1213 PRESSURE: 48411000 -94.2934 134.654 112.913 134.654 -515.457 -145.199 112.913 -145.199 -738.294 GPRESSURE: 48411000 -243.526 -45.488 71.7079 104.337 -395.468 -157.43 332.253 -118.828 -612.959 PRESSAVG: 48411000 -8.65062 2.74416 4.4987 2.74416 31.3447 -56.4114 4.4987 -56.4114 -2.73071 GPRESSAVG: 48411000 -6.42564 1.31521 3.52559 1.88349 30.2893 -56.7408 5.56203 -56.6842 -0.0410066 TIMING: 48411000 CPU: 50338.7, 0.00846677/step Wall: 50338.7, 0.00846677/step, 3.73714 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48411000 1934.1724 10298.0454 6882.2899 81.9617 -67591.6156 -796.2542 0.0000 0.0000 21821.7776 -27369.6228 308.4222 -49191.4004 -27197.6478 310.1188 -449.3482 -417.3178 309420.8215 6.6544 7.9409 LDB: ============= START OF LOAD BALANCING ============== 50341.5 LDB: ============== END OF LOAD BALANCING =============== 50341.5 LDB: =============== DONE WITH MIGRATION ================ 50341.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50341.9 LDB: Largest compute 3238 load 0.042218 is 14.0% of average load 0.301126 LDB: Average compute 0.010264 is 3.4% of average load 0.301126 LDB: TIME 50341.9 LOAD: AVG 0.301126 MAX 0.321876 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50341.9 LOAD: AVG 0.301126 MAX 0.321876 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50341.9 LOAD: AVG 0.301126 MAX 0.317405 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50341.9 LDB: =============== DONE WITH MIGRATION ================ 50341.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48411500 -238.425 624.185 67.066 624.185 125.043 198.142 67.066 198.142 -126.151 GPRESSURE: 48411500 -236.763 628.444 175.277 310.703 150.383 161.055 111.621 120.454 -113.831 PRESSAVG: 48411500 -24.0204 47.0726 -28.2039 47.0726 15.7659 4.85837 -28.2039 4.85837 20.819 GPRESSAVG: 48411500 -22.5965 46.568 -26.9795 48.4937 16.963 4.21479 -30.2957 4.16464 19.7604 TIMING: 48411500 CPU: 50343, 0.0084954/step Wall: 50343, 0.0084954/step, 3.7486 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48411500 1887.4232 10259.1415 6868.0368 76.9289 -67841.5148 -650.0666 0.0000 0.0000 22117.7520 -27282.2991 312.6054 -49400.0510 -27109.0485 310.2323 -79.8444 -66.7372 309651.5807 4.1882 4.7090 PRESSURE: 48412000 -97.2781 264.869 -101.167 264.869 -54.4865 625.242 -101.167 625.242 -61.3777 GPRESSURE: 48412000 -19.786 178.821 -136.625 142.914 -176.875 538.376 -126.538 569.58 62.2313 PRESSAVG: 48412000 80.153 30.0245 34.0511 30.0245 -24.6696 9.00828 34.0511 9.00828 25.1707 GPRESSAVG: 48412000 80.3638 30.477 33.3417 29.6003 -25.3685 8.45176 35.2854 11.8637 24.2984 TIMING: 48412000 CPU: 50347.2, 0.00846365/step Wall: 50347.2, 0.00846365/step, 3.73341 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48412000 1885.1223 10367.8406 6859.4639 96.9707 -67898.3813 -608.4031 0.0000 0.0000 22022.7851 -27274.6018 311.2632 -49297.3868 -27096.1700 310.7279 -71.0474 -44.8100 308747.1372 26.8847 26.4312 PRESSURE: 48412500 328.126 -161.492 -571.449 -161.492 -369.132 -10.6793 -571.449 -10.6793 -174.372 GPRESSURE: 48412500 226.151 24.3666 -631.117 -299.087 -336.783 53.0093 -624.971 -153.335 -127.016 PRESSAVG: 48412500 39.0828 -18.806 -26.1274 -18.806 -53.6293 5.21124 -26.1274 5.21124 4.58351 GPRESSAVG: 48412500 38.1585 -17.9287 -26.4115 -19.3785 -52.9316 5.01803 -25.6756 2.31106 6.20517 TIMING: 48412500 CPU: 50351.4, 0.0084609/step Wall: 50351.4, 0.00846091/step, 3.73102 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48412500 1852.4955 10464.8010 6862.2941 78.3873 -67896.4069 -662.0676 0.0000 0.0000 22140.3135 -27160.1831 312.9243 -49300.4966 -26992.7555 311.4410 -71.7927 -79.2159 309850.8786 -3.3210 -2.8560 LDB: ============= START OF LOAD BALANCING ============== 50355.1 LDB: ============== END OF LOAD BALANCING =============== 50355.1 LDB: =============== DONE WITH MIGRATION ================ 50355.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50355.4 LDB: Largest compute 1282 load 0.040956 is 13.6% of average load 0.300361 LDB: Average compute 0.010238 is 3.4% of average load 0.300361 LDB: TIME 50355.4 LOAD: AVG 0.300361 MAX 0.326136 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50355.4 LOAD: AVG 0.300361 MAX 0.326136 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50355.5 LOAD: AVG 0.300361 MAX 0.316295 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50355.5 LDB: =============== DONE WITH MIGRATION ================ 50355.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48413000 425.654 162.864 29.9493 162.864 -13.1262 111.45 29.9493 111.45 232.464 GPRESSURE: 48413000 391.487 27.9352 25.6307 12.5598 72.8055 -32.1019 -155.59 99.4558 289.012 PRESSAVG: 48413000 39.8707 20.5108 -11.3131 20.5108 -47.7353 -40.5916 -11.3131 -40.5916 -20.5506 GPRESSAVG: 48413000 37.513 21.4049 -10.7272 20.237 -47.9924 -41.8194 -12.0916 -40.5353 -19.7773 TIMING: 48413000 CPU: 50355.7, 0.00853438/step Wall: 50355.7, 0.00853438/step, 3.76224 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48413000 1819.9623 10337.1388 6793.8514 84.1607 -68126.4361 -432.9905 0.0000 0.0000 22148.0209 -27376.2925 313.0332 -49524.3134 -27213.6890 311.3639 214.9972 251.1017 309456.0279 -9.4718 -10.0856 PRESSURE: 48413500 -357.008 53.1417 -25.3665 53.1417 -112.539 -284.231 -25.3665 -284.231 459.083 GPRESSURE: 48413500 -126.213 87.6908 -179.113 126.794 -232.454 -159.188 133.441 -155.171 389.56 PRESSAVG: 48413500 8.88373 36.7557 1.64228 36.7557 -66.007 9.81438 1.64228 9.81438 -23.7437 GPRESSAVG: 48413500 8.55162 39.9426 2.01014 36.6353 -66.4608 12.0738 2.62479 7.58302 -23.1962 TIMING: 48413500 CPU: 50359.9, 0.00845453/step Wall: 50359.9, 0.00845453/step, 3.72586 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48413500 1881.3961 10314.3651 6837.4497 83.0891 -67809.6101 -664.8668 0.0000 0.0000 21894.3492 -27463.8277 309.4479 -49358.1769 -27295.7588 311.0160 -3.4879 10.2975 311185.6623 -26.9556 -27.0351 PRESSURE: 48414000 -243.492 29.5228 151.28 29.5228 -438.142 -451.888 151.28 -451.888 134.955 GPRESSURE: 48414000 -295.179 126.388 -3.71446 -16.121 -238.942 -133.513 73.0535 -626.096 34.7618 PRESSAVG: 48414000 31.1606 18.7677 12.5753 18.7677 -4.10833 -29.9617 12.5753 -29.9617 21.0685 GPRESSAVG: 48414000 29.6102 16.7788 10.2903 20.4412 -2.91735 -32.512 13.0549 -28.1309 17.4514 TIMING: 48414000 CPU: 50364.1, 0.00844933/step Wall: 50364.1, 0.00844933/step, 3.7224 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48414000 1909.4918 10464.2588 6827.5497 78.7532 -67979.2565 -710.3566 0.0000 0.0000 22057.4719 -27352.0877 311.7534 -49409.5596 -27184.1891 310.4709 -182.2265 -166.4531 310584.6191 16.0402 14.7148 LDB: ============= START OF LOAD BALANCING ============== 50368.6 LDB: ============== END OF LOAD BALANCING =============== 50368.6 LDB: =============== DONE WITH MIGRATION ================ 50368.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50369 LDB: Largest compute 3237 load 0.042324 is 14.0% of average load 0.301444 LDB: Average compute 0.010278 is 3.4% of average load 0.301444 LDB: TIME 50369 LOAD: AVG 0.301444 MAX 0.336739 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50369 LOAD: AVG 0.301444 MAX 0.336739 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50369 LOAD: AVG 0.301444 MAX 0.317756 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50369 LDB: =============== DONE WITH MIGRATION ================ 50369 Info: useSync: 1 useProxySync: 0 PRESSURE: 48414500 -197.644 179.504 15.2054 179.504 -701.201 -364.191 15.2054 -364.191 -389.533 GPRESSURE: 48414500 -350.186 316.62 15.8426 81.8577 -500.837 -275.926 -52.3701 -68.6782 -441.218 PRESSAVG: 48414500 -21.6606 17.0027 26.589 17.0027 11.0202 -24.9733 26.589 -24.9733 -1.98221 GPRESSAVG: 48414500 -24.4455 18.7447 29.3174 16.359 10.5545 -24.7647 28.7433 -23.5788 -1.2558 TIMING: 48414500 CPU: 50368.4, 0.0085153/step Wall: 50368.4, 0.0085153/step, 3.75028 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48414500 1916.3225 10341.5602 6858.7022 91.5504 -67713.2868 -720.1850 0.0000 0.0000 21988.1246 -27237.2118 310.7733 -49225.3364 -27061.8027 311.1206 -429.4592 -430.7472 311655.0405 -4.2076 -5.0489 WRITING COORDINATES TO DCD FILE AT STEP 48415000 WRITING COORDINATES TO RESTART FILE AT STEP 48415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48415000 885.524 159.749 260.524 159.749 275.68 85.0745 260.524 85.0745 70.0141 GPRESSURE: 48415000 835.01 -58.3152 265.367 161.852 393.114 45.2889 281.871 212.396 44.4406 PRESSAVG: 48415000 50.9588 21.7489 2.70988 21.7489 36.1333 -58.9466 2.70988 -58.9466 -14.3281 GPRESSAVG: 48415000 50.1469 19.3399 3.66091 24.0208 36.8454 -59.8743 2.87458 -59.3502 -13.9731 TIMING: 48415000 CPU: 50372.7, 0.00853432/step Wall: 50372.7, 0.00853431/step, 3.75747 hours remaining, 3881.628906 MB of memory 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 1880.6106 10218.6268 6933.9889 80.9357 -67637.2391 -586.9471 0.0000 0.0000 22196.3990 -26913.6252 313.7170 -49110.0243 -26739.6249 311.6451 410.4060 424.1879 310512.1660 24.2546 24.3397 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48415000 PRESSURE: 48415500 -258.89 -93.5896 311.06 -93.5896 70.8809 110.278 311.06 110.278 -126.214 GPRESSURE: 48415500 -264.356 -160.505 190.491 66.5412 58.4708 133.932 441.614 171.063 -96.5247 PRESSAVG: 48415500 39.2234 67.1808 16.6946 67.1808 -37.5798 -23.3694 16.6946 -23.3694 55.0474 GPRESSAVG: 48415500 37.7205 67.3284 16.4922 68.9895 -34.5611 -22.0128 15.2518 -23.0416 54.7679 TIMING: 48415500 CPU: 50376.9, 0.00845572/step Wall: 50376.9, 0.00845572/step, 3.72169 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48415500 1922.5497 10352.0726 6869.7658 101.7448 -67721.7077 -714.0026 0.0000 0.0000 21982.8309 -27206.7466 310.6985 -49189.5775 -27039.3118 311.6744 -104.7413 -100.8033 310758.0802 18.8970 19.3091 LDB: ============= START OF LOAD BALANCING ============== 50382.2 LDB: ============== END OF LOAD BALANCING =============== 50382.2 LDB: =============== DONE WITH MIGRATION ================ 50382.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50382.6 LDB: Largest compute 1150 load 0.040418 is 13.5% of average load 0.299953 LDB: Average compute 0.010206 is 3.4% of average load 0.299953 LDB: TIME 50382.6 LOAD: AVG 0.299953 MAX 0.325593 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50382.6 LOAD: AVG 0.299953 MAX 0.325593 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50382.6 LOAD: AVG 0.299953 MAX 0.316222 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50382.6 LDB: =============== DONE WITH MIGRATION ================ 50382.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48416000 399.944 12.3268 2.23614 12.3268 -1109.93 131.802 2.23614 131.802 -57.0436 GPRESSURE: 48416000 392.506 28.1085 75.3223 -41.4341 -1076.66 -48.0675 -129.303 23.4678 23.5449 PRESSAVG: 48416000 -57.5505 50.2112 -22.9279 50.2112 21.5188 14.924 -22.9279 14.924 -9.2262 GPRESSAVG: 48416000 -58.4825 49.1393 -23.8566 52.0419 21.3012 16.1948 -22.2287 13.7549 -9.209 TIMING: 48416000 CPU: 50381.1, 0.00848876/step Wall: 50381.1, 0.00848876/step, 3.73505 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48416000 1926.7786 10340.9458 6927.6384 99.6087 -67573.7832 -838.6089 0.0000 0.0000 21849.3233 -27268.0973 308.8115 -49117.4206 -27096.1852 310.1484 -255.6755 -220.2024 312240.8405 -15.0860 -15.4634 PRESSURE: 48416500 -15.3969 -27.9929 529.082 -27.9929 334.881 477.38 529.082 477.38 -606.92 GPRESSURE: 48416500 -14.9788 173.32 310.789 17.9748 330.38 555.098 437.611 555.868 -528.791 PRESSAVG: 48416500 77.7157 53.6261 -42.3032 53.6261 -16.9987 -64.4309 -42.3032 -64.4309 10.3749 GPRESSAVG: 48416500 79.7941 53.567 -44.0548 55.2672 -17.1646 -63.5158 -40.4494 -65.8089 11.7555 TIMING: 48416500 CPU: 50385.4, 0.00847465/step Wall: 50385.4, 0.00847465/step, 3.72767 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48416500 1877.1476 10235.7482 6876.8811 85.6859 -68236.0299 -486.4174 0.0000 0.0000 22142.0195 -27504.9650 312.9484 -49646.9845 -27331.7503 310.5949 -95.8119 -71.1299 309987.6334 23.6973 24.7950 PRESSURE: 48417000 136.51 -484.046 477.558 -484.046 9.56396 -402.047 477.558 -402.047 666.174 GPRESSURE: 48417000 154.478 -327.178 468.553 -374.852 108.573 -588.608 517.381 -312.001 567.601 PRESSAVG: 48417000 -28.7929 -16.0899 -17.0578 -16.0899 13.5127 11.0398 -17.0578 11.0398 -11.5922 GPRESSAVG: 48417000 -27.5322 -15.984 -15.0429 -16.7316 14.977 11.5301 -18.3277 11.3736 -11.9934 TIMING: 48417000 CPU: 50389.6, 0.00847214/step Wall: 50389.6, 0.00847213/step, 3.72539 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48417000 1860.9300 10358.1214 6901.0281 86.6913 -67792.8427 -545.9518 0.0000 0.0000 22036.7091 -27095.3146 311.4600 -49132.0237 -26925.8157 310.8682 270.7495 276.8842 311175.8131 -8.9575 -8.1829 PRESSURE: 48417500 -251.329 221.7 119.475 221.7 -291.88 -20.1834 119.475 -20.1834 -21.66 GPRESSURE: 48417500 -283.636 119.968 -29.4002 148.699 -171.888 24.7083 119.811 -52.431 -17.565 PRESSAVG: 48417500 45.054 -50.4369 27.0786 -50.4369 18.4026 -42.5227 27.0786 -42.5227 -27.7953 GPRESSAVG: 48417500 46.7513 -48.9238 25.5667 -49.8223 16.8381 -40.8041 29.0279 -45.4252 -29.9657 TIMING: 48417500 CPU: 50393.8, 0.00845649/step Wall: 50393.8, 0.00845649/step, 3.71733 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48417500 1893.3222 10358.1563 6863.9373 90.0831 -67392.5407 -820.3072 0.0000 0.0000 21721.7289 -27285.6201 307.0081 -49007.3490 -27125.2315 310.6232 -188.2897 -157.6965 311132.1776 11.8871 11.2079 LDB: ============= START OF LOAD BALANCING ============== 50395.8 LDB: ============== END OF LOAD BALANCING =============== 50395.8 LDB: =============== DONE WITH MIGRATION ================ 50395.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50396.1 LDB: Largest compute 2961 load 0.041214 is 13.7% of average load 0.300867 LDB: Average compute 0.010254 is 3.4% of average load 0.300867 LDB: TIME 50396.1 LOAD: AVG 0.300867 MAX 0.326119 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50396.2 LOAD: AVG 0.300867 MAX 0.326119 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50396.2 LOAD: AVG 0.300867 MAX 0.317268 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50396.2 LDB: =============== DONE WITH MIGRATION ================ 50396.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48418000 -498.432 78.0447 -222.646 78.0447 -38.99 325.051 -222.646 325.051 -348.688 GPRESSURE: 48418000 -497.339 67.687 -195.02 8.48699 -142.768 327.816 -190.254 132.194 -163.14 PRESSAVG: 48418000 -5.63959 10.9151 -46.5928 10.9151 54.6543 48.9917 -46.5928 48.9917 32.4433 GPRESSAVG: 48418000 -6.04671 10.3527 -43.7251 14.256 55.7629 47.349 -47.2183 49.4816 30.6593 TIMING: 48418000 CPU: 50398.1, 0.00848101/step Wall: 50398.1, 0.00848101/step, 3.72693 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48418000 1849.9144 10274.9441 6851.7728 94.7353 -67969.4578 -413.7515 0.0000 0.0000 22001.4117 -27310.4310 310.9611 -49311.8427 -27132.4649 310.9187 -295.3702 -267.7488 310236.9644 27.1527 26.7918 PRESSURE: 48418500 31.6677 -141.589 54.3158 -141.589 -320.346 352.936 54.3158 352.936 -54.2624 GPRESSURE: 48418500 21.2563 -324.388 71.6888 -130.165 -311.33 274.31 -9.16768 244.853 -17.1551 PRESSAVG: 48418500 -20.5968 0.167567 21.4444 0.167567 40.3651 -5.23696 21.4444 -5.23696 5.23663 GPRESSAVG: 48418500 -19.1896 3.44877 18.7774 -0.0328017 38.9909 -3.73489 20.4596 -3.96217 6.26459 TIMING: 48418500 CPU: 50402.3, 0.00847085/step Wall: 50402.3, 0.00847085/step, 3.72129 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48418500 1799.9127 10412.6123 6906.7443 76.8606 -67636.7543 -852.3782 0.0000 0.0000 21885.0474 -27407.9553 309.3164 -49293.0026 -27235.6294 309.8840 -114.3135 -102.4095 310844.0010 8.3350 8.6887 PRESSURE: 48419000 -41.2246 60.7966 210.766 60.7966 661.646 130.932 210.766 130.932 -180.229 GPRESSURE: 48419000 -42.4319 34.1056 30.2993 41.7597 623.254 -50.3545 125.07 138.864 -85.7035 PRESSAVG: 48419000 24.8799 29.0208 3.10303 29.0208 -15.9362 55.671 3.10303 55.671 -5.43513 GPRESSAVG: 48419000 23.2962 30.2421 2.5886 26.151 -14.4531 54.5166 4.18366 55.3895 -6.37295 TIMING: 48419000 CPU: 50406.5, 0.00841405/step Wall: 50406.5, 0.00841405/step, 3.69517 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48419000 1871.3188 10380.4787 6865.6994 93.3167 -68007.3250 -515.2605 0.0000 0.0000 21919.7169 -27392.0551 309.8064 -49311.7719 -27228.5533 309.7623 146.7306 165.0395 309923.4461 1.1695 0.8234 LDB: ============= START OF LOAD BALANCING ============== 50409.3 LDB: ============== END OF LOAD BALANCING =============== 50409.3 LDB: =============== DONE WITH MIGRATION ================ 50409.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50409.7 LDB: Largest compute 3054 load 0.042953 is 14.3% of average load 0.300146 LDB: Average compute 0.010245 is 3.4% of average load 0.300146 LDB: TIME 50409.7 LOAD: AVG 0.300146 MAX 0.32178 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50409.7 LOAD: AVG 0.300146 MAX 0.32178 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50409.7 LOAD: AVG 0.300146 MAX 0.316467 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50409.7 LDB: =============== DONE WITH MIGRATION ================ 50409.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48419500 353.738 120.739 -94.9177 120.739 214.054 -152.399 -94.9177 -152.399 634.901 GPRESSURE: 48419500 302.002 313.67 -38.6876 55.9801 264.412 -193.89 70.438 20.6275 638.648 PRESSAVG: 48419500 21.8764 24.6942 -41.4998 24.6942 0.517472 18.8514 -41.4998 18.8514 -14.4573 GPRESSAVG: 48419500 22.004 22.948 -42.7589 26.0237 0.115572 18.2831 -43.6187 18.2253 -14.124 TIMING: 48419500 CPU: 50410.7, 0.00844716/step Wall: 50410.7, 0.00844715/step, 3.70854 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48419500 1870.5720 10321.1360 6888.2469 79.7586 -67832.2808 -572.4294 0.0000 0.0000 21863.8935 -27381.1032 309.0174 -49244.9967 -27207.2713 309.4025 400.8979 401.6873 310686.9240 2.6455 2.6652 PRESSURE: 48420000 296.242 -31.2513 -241.102 -31.2513 214.446 -399.638 -241.102 -399.638 -167.627 GPRESSURE: 48420000 404.471 20.9679 -164.627 155.743 113.941 -490.513 -161.931 -257.641 -106.911 PRESSAVG: 48420000 83.3627 9.74475 -18.6495 9.74475 -80.3194 9.16128 -18.6495 9.16128 23.578 GPRESSAVG: 48420000 83.4671 11.2643 -19.7896 9.66719 -80.0041 8.21022 -16.6295 7.52849 23.0163 TIMING: 48420000 CPU: 50415, 0.00845981/step Wall: 50415, 0.00845981/step, 3.71292 hours remaining, 3881.628906 MB of memory 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 1906.7802 10361.4259 6881.8367 82.3275 -68018.8352 -670.4725 0.0000 0.0000 21636.1671 -27820.7703 305.7988 -49456.9374 -27648.5631 309.0589 114.3537 137.1672 310045.4458 8.8738 8.8264 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48420000 WRITING COORDINATES TO DCD FILE AT STEP 48420000 WRITING COORDINATES TO RESTART FILE AT STEP 48420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48420000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48420500 496.044 130.035 -188.377 130.035 118.304 -356.604 -188.377 -356.604 185.082 GPRESSURE: 48420500 299.852 -39.7953 -300.716 98.7227 277.598 -231.297 -281.256 -336.248 286.274 PRESSAVG: 48420500 46.2074 43.3407 -32.5071 43.3407 -44.7317 -39.9159 -32.5071 -39.9159 -41.9148 GPRESSAVG: 48420500 46.3794 40.1517 -32.6182 42.6378 -45.0958 -40.473 -31.9391 -36.1103 -39.665 TIMING: 48420500 CPU: 50419.2, 0.0084441/step Wall: 50419.2, 0.0084441/step, 3.70485 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48420500 1823.7863 10212.6537 6839.7381 83.8390 -67912.9259 -581.1248 0.0000 0.0000 21853.3957 -27680.6377 308.8691 -49534.0335 -27505.2323 308.3897 266.4768 287.9079 310750.8663 -13.4797 -12.7938 LDB: ============= START OF LOAD BALANCING ============== 50422.8 LDB: ============== END OF LOAD BALANCING =============== 50422.8 LDB: =============== DONE WITH MIGRATION ================ 50422.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50423.2 LDB: Largest compute 3236 load 0.039800 is 13.2% of average load 0.300482 LDB: Average compute 0.010250 is 3.4% of average load 0.300482 LDB: TIME 50423.2 LOAD: AVG 0.300482 MAX 0.327356 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50423.2 LOAD: AVG 0.300482 MAX 0.327356 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50423.2 LOAD: AVG 0.300482 MAX 0.316594 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50423.2 LDB: =============== DONE WITH MIGRATION ================ 50423.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48421000 -566.928 -91.4122 274.636 -91.4122 -165.294 -99.9583 274.636 -99.9583 474.748 GPRESSURE: 48421000 -446.092 -8.67173 129.605 20.3263 -139.137 -167.367 222.18 -196.02 488.255 PRESSAVG: 48421000 51.4699 5.76511 -30.3101 5.76511 -42.4844 -8.65912 -30.3101 -8.65912 -14.8298 GPRESSAVG: 48421000 52.785 7.34027 -27.9929 6.53599 -42.2052 -9.9921 -34.2087 -10.9794 -15.1792 TIMING: 48421000 CPU: 50423.4, 0.00841859/step Wall: 50423.4, 0.00841859/step, 3.69249 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48421000 1888.5686 10384.5969 6912.2316 109.7630 -67842.2242 -587.0532 0.0000 0.0000 22013.0145 -27121.1027 311.1251 -49134.1173 -26952.0450 309.3831 -85.8245 -32.3247 310045.4403 -1.9481 -1.5332 PRESSURE: 48421500 -181.164 240.912 74.3449 240.912 -73.3794 -138.361 74.3449 -138.361 -643.593 GPRESSURE: 48421500 -135.232 287.681 35.3205 63.5661 -33.2944 -100.931 77.8561 -430.537 -632.737 PRESSAVG: 48421500 11.6955 55.4086 1.50888 55.4086 -8.97711 -20.0853 1.50888 -20.0853 0.367173 GPRESSAVG: 48421500 11.8066 55.1804 0.902073 53.8017 -10.1689 -19.3023 1.54344 -19.991 -0.367764 TIMING: 48421500 CPU: 50427.6, 0.00842097/step Wall: 50427.6, 0.00842096/step, 3.69236 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48421500 1922.1140 10386.2774 6911.4946 79.6399 -67637.1029 -687.4259 0.0000 0.0000 21782.9753 -27242.0276 307.8738 -49025.0029 -27076.7507 311.6182 -299.3788 -267.0876 311794.3839 1.0285 0.4233 PRESSURE: 48422000 87.4146 131.59 15.0712 131.59 608.473 243.501 15.0712 243.501 150.906 GPRESSURE: 48422000 12.4286 7.3366 -56.2142 -107.498 709.227 395.507 150.155 375.987 194.635 PRESSAVG: 48422000 -47.9515 -24.9628 16.0182 -24.9628 42.6601 -40.928 16.0182 -40.928 -1.68338 GPRESSAVG: 48422000 -48.1215 -26.102 14.0565 -24.6392 43.2121 -39.6987 14.4418 -40.0488 1.64259 TIMING: 48422000 CPU: 50431.8, 0.00847327/step Wall: 50431.8, 0.00847327/step, 3.71412 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48422000 1836.0226 10351.8382 6935.3261 88.3295 -67682.5582 -646.6867 0.0000 0.0000 21997.5264 -27120.2021 310.9062 -49117.7285 -26953.3920 310.9419 282.2644 305.4302 310054.8404 -2.3249 -1.0889 LDB: ============= START OF LOAD BALANCING ============== 50436.3 LDB: ============== END OF LOAD BALANCING =============== 50436.3 LDB: =============== DONE WITH MIGRATION ================ 50436.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50436.7 LDB: Largest compute 2961 load 0.042331 is 14.1% of average load 0.301184 LDB: Average compute 0.010245 is 3.4% of average load 0.301184 LDB: TIME 50436.7 LOAD: AVG 0.301184 MAX 0.324784 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50436.7 LOAD: AVG 0.301184 MAX 0.324784 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50436.7 LOAD: AVG 0.301184 MAX 0.317518 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50436.7 LDB: =============== DONE WITH MIGRATION ================ 50436.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48422500 -84.3277 -212.642 175.765 -212.642 -144.935 -454.343 175.765 -454.343 38.4578 GPRESSURE: 48422500 -32.0237 -10.9278 89.2789 -304.106 -163.154 -375.872 235.714 -387.313 122.531 PRESSAVG: 48422500 11.5568 48.0513 -10.3293 48.0513 -5.38067 -58.1758 -10.3293 -58.1758 -12.0142 GPRESSAVG: 48422500 11.7859 48.3961 -9.64809 47.1914 -4.69566 -58.2178 -7.7599 -56.9283 -12.706 TIMING: 48422500 CPU: 50436.1, 0.0084615/step Wall: 50436.1, 0.0084615/step, 3.70778 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48422500 1825.0502 10455.8381 6935.1036 81.6155 -67898.2460 -705.6026 0.0000 0.0000 21981.3847 -27324.8564 310.6780 -49306.2412 -27142.0655 311.4733 -63.6017 -24.2158 310149.3594 -1.9460 -1.8719 PRESSURE: 48423000 -525.673 164.207 35.2453 164.207 -417.655 -274.457 35.2453 -274.457 -312.367 GPRESSURE: 48423000 -478.595 264.019 25.0857 130.706 -443.397 -488.826 -52.2437 -219.284 -205.804 PRESSAVG: 48423000 -104.404 30.7238 -9.33997 30.7238 39.4162 -20.4079 -9.33997 -20.4079 -1.84151 GPRESSAVG: 48423000 -104.245 29.3507 -7.879 29.7677 38.8925 -20.7108 -8.61468 -19.1351 -1.30009 TIMING: 48423000 CPU: 50440.3, 0.00843746/step Wall: 50440.3, 0.00843746/step, 3.69608 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48423000 1906.1771 10419.6395 6935.2771 87.2766 -67734.4378 -638.5050 0.0000 0.0000 22048.2382 -26976.3345 311.6229 -49024.5726 -26804.1364 311.1800 -418.5648 -375.9318 311350.7043 -22.2763 -22.2175 PRESSURE: 48423500 -316.226 21.602 -19.7006 21.602 -52.7282 155.446 -19.7006 155.446 -189.028 GPRESSURE: 48423500 -243.091 18.6377 13.6765 -50.8198 -192.327 197.474 -187.939 134.071 -54.1475 PRESSAVG: 48423500 -42.5976 28.2177 22.0217 28.2177 33.8566 -20.3832 22.0217 -20.3832 4.48857 GPRESSAVG: 48423500 -43.1544 26.5353 20.4402 29.8032 35.3974 -20.37 24.3226 -22.9857 5.7061 TIMING: 48423500 CPU: 50444.5, 0.00845847/step Wall: 50444.5, 0.00845847/step, 3.7041 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48423500 1848.7976 10440.4098 6917.5614 71.8953 -67838.6392 -647.4510 0.0000 0.0000 22107.8449 -27099.5813 312.4654 -49207.4262 -26924.8866 311.8162 -185.9942 -163.1884 310689.9735 -1.4175 -0.6836 LDB: ============= START OF LOAD BALANCING ============== 50449.9 LDB: ============== END OF LOAD BALANCING =============== 50449.9 LDB: =============== DONE WITH MIGRATION ================ 50449.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50450.2 LDB: Largest compute 2882 load 0.040624 is 13.5% of average load 0.301336 LDB: Average compute 0.010258 is 3.4% of average load 0.301336 LDB: TIME 50450.2 LOAD: AVG 0.301336 MAX 0.3269 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50450.2 LOAD: AVG 0.301336 MAX 0.3269 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50450.2 LOAD: AVG 0.301336 MAX 0.317834 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50450.2 LDB: =============== DONE WITH MIGRATION ================ 50450.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48424000 -423.386 -27.4115 194.622 -27.4115 -120.783 369.513 194.622 369.513 -612.563 GPRESSURE: 48424000 -343.378 -88.468 356.299 146.168 -224.442 520.31 -32.3101 427.019 -567.503 PRESSAVG: 48424000 -10.3689 41.7134 21.2748 41.7134 4.66438 51.6962 21.2748 51.6962 20.9677 GPRESSAVG: 48424000 -9.86097 42.6623 20.3908 39.964 5.5053 53.5895 19.6051 51.4136 21.4037 TIMING: 48424000 CPU: 50448.8, 0.00851646/step Wall: 50448.8, 0.00851646/step, 3.72832 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48424000 1891.1414 10364.1481 6891.1872 78.3229 -67994.2298 -579.5041 0.0000 0.0000 21871.3709 -27477.5633 309.1231 -49348.9343 -27306.4369 309.8528 -385.5773 -378.4411 310676.3844 5.0877 5.6827 PRESSURE: 48424500 235.815 351.445 209.479 351.445 -524.489 -88.879 209.479 -88.879 -317.865 GPRESSURE: 48424500 94.7885 240.364 127.318 441.926 -422.536 -25.3718 146.176 -44.9823 -225.187 PRESSAVG: 48424500 -60.7577 32.002 4.90982 32.002 49.1846 8.80896 4.90982 8.80896 -4.99444 GPRESSAVG: 48424500 -62.7484 31.264 5.63443 32.9631 50.5933 10.2024 5.59932 12.8824 -4.3577 TIMING: 48424500 CPU: 50453, 0.00842283/step Wall: 50453, 0.00842283/step, 3.68616 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48424500 1879.3723 10417.5336 6836.0109 92.5841 -68122.4776 -573.7499 0.0000 0.0000 22117.7329 -27352.9937 312.6051 -49470.7266 -27179.8015 310.8337 -202.1797 -184.3117 310477.2878 -5.5225 -5.5043 WRITING COORDINATES TO DCD FILE AT STEP 48425000 WRITING COORDINATES TO RESTART FILE AT STEP 48425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48425000 -46.3109 324.786 -50.4539 324.786 105.479 -291.81 -50.4539 -291.81 -46.9808 GPRESSURE: 48425000 64.3007 243.852 -1.84876 135.304 68.1986 -250.561 -28.2028 -2.98502 15.596 PRESSAVG: 48425000 -46.8144 42.0765 -0.697533 42.0765 -5.1315 81.595 -0.697533 81.595 6.36957 GPRESSAVG: 48425000 -45.0384 44.2664 0.311754 39.6387 -5.83746 79.5959 0.511142 83.3503 7.00261 TIMING: 48425000 CPU: 50457.4, 0.00876433/step Wall: 50457.4, 0.00876434/step, 3.8344 hours remaining, 3881.628906 MB of memory 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 1905.7295 10280.6686 6941.4464 80.9325 -67942.8245 -521.0694 0.0000 0.0000 21977.2013 -27277.9157 310.6189 -49255.1170 -27105.6859 310.2858 4.0625 49.3651 311197.3050 -15.1921 -14.6244 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48425000 PRESSURE: 48425500 217.972 -100.367 16.6847 -100.367 67.305 67.2037 16.6847 67.2037 -215.675 GPRESSURE: 48425500 181.042 -93.3846 -136.863 -121.41 -11.6239 151.94 75.922 55.2055 -45.4215 PRESSAVG: 48425500 -37.3341 26.5181 -10.6047 26.5181 -0.0119753 52.4373 -10.6047 52.4373 -45.7977 GPRESSAVG: 48425500 -37.7599 27.5586 -10.681 27.2743 -0.870787 55.286 -8.95107 49.8611 -46.0857 TIMING: 48425500 CPU: 50461.6, 0.00838108/step Wall: 50461.6, 0.00838108/step, 3.66556 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48425500 1843.4044 10402.6654 6800.4330 78.2610 -67824.8542 -538.3094 0.0000 0.0000 22012.7793 -27225.6206 311.1218 -49238.3998 -27057.7099 310.6232 23.2008 41.3322 312524.7119 -27.7146 -28.2388 LDB: ============= START OF LOAD BALANCING ============== 50463.5 LDB: ============== END OF LOAD BALANCING =============== 50463.5 LDB: =============== DONE WITH MIGRATION ================ 50463.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50463.9 LDB: Largest compute 278 load 0.041533 is 13.9% of average load 0.299871 LDB: Average compute 0.010198 is 3.4% of average load 0.299871 LDB: TIME 50463.9 LOAD: AVG 0.299871 MAX 0.331437 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50463.9 LOAD: AVG 0.299871 MAX 0.331437 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50463.9 LOAD: AVG 0.299871 MAX 0.315618 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50463.9 LDB: =============== DONE WITH MIGRATION ================ 50463.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48426000 392.713 37.8058 -35.7496 37.8058 242.556 268.497 -35.7496 268.497 -342.635 GPRESSURE: 48426000 382.16 21.9231 -100.649 142.908 335.169 423.025 21.6714 -104.38 -344.805 PRESSAVG: 48426000 14.3467 23.3388 8.73459 23.3388 -4.32586 70.368 8.73459 70.368 25.501 GPRESSAVG: 48426000 12.7578 22.8613 6.95862 20.2997 -6.53376 67.4852 8.69865 71.1311 24.4506 TIMING: 48426000 CPU: 50465.8, 0.00843313/step Wall: 50465.8, 0.00843313/step, 3.68715 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48426000 1880.0437 10415.3777 6861.4598 80.1752 -67857.4584 -538.0068 0.0000 0.0000 21971.7616 -27186.6472 310.5420 -49158.4089 -27013.1338 311.5868 97.5446 124.1744 310691.0135 11.8406 10.2249 PRESSURE: 48426500 -331.871 189.227 248.702 189.227 -194.192 13.2269 248.702 13.2269 321.071 GPRESSURE: 48426500 -350.056 160.852 65.8981 275.806 -198.302 119.568 215.299 209.191 375.858 PRESSAVG: 48426500 21.0728 -5.48902 -47.7802 -5.48902 1.08309 24.9971 -47.7802 24.9971 -18.5505 GPRESSAVG: 48426500 19.11 -7.45489 -48.5405 -2.91148 1.33779 23.5066 -47.7527 26.269 -17.3449 TIMING: 48426500 CPU: 50470, 0.00843768/step Wall: 50470, 0.00843768/step, 3.68797 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48426500 1814.6836 10468.8613 6855.4836 95.6485 -68024.2723 -599.3885 0.0000 0.0000 21864.3512 -27524.6325 309.0239 -49388.9837 -27351.1770 310.5887 -68.3306 -57.4998 311194.1950 1.2018 1.0343 PRESSURE: 48427000 -143.082 -165.905 138.618 -165.905 -410.477 189.167 138.618 189.167 -282.875 GPRESSURE: 48427000 0.695968 -226.974 127.817 -146.826 -386.418 183.743 156.736 166.639 -396.98 PRESSAVG: 48427000 -90.0805 -37.8176 37.6131 -37.8176 42.3788 25.6578 37.6131 25.6578 7.22976 GPRESSAVG: 48427000 -88.7488 -35.6461 39.0232 -39.5108 42.407 27.6601 38.3632 24.4207 7.95778 TIMING: 48427000 CPU: 50474.2, 0.00846198/step Wall: 50474.2, 0.00846198/step, 3.69741 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48427000 1886.1298 10371.3668 6784.8978 85.6607 -68031.8696 -490.2224 0.0000 0.0000 21702.1126 -27691.9244 306.7309 -49394.0370 -27516.4378 309.4294 -278.8118 -260.9006 311092.2111 -13.4906 -12.7947 LDB: ============= START OF LOAD BALANCING ============== 50477.1 LDB: ============== END OF LOAD BALANCING =============== 50477.1 LDB: =============== DONE WITH MIGRATION ================ 50477.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50477.4 LDB: Largest compute 3089 load 0.040527 is 13.5% of average load 0.301117 LDB: Average compute 0.010230 is 3.4% of average load 0.301117 LDB: TIME 50477.4 LOAD: AVG 0.301117 MAX 0.330206 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50477.4 LOAD: AVG 0.301117 MAX 0.330206 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50477.4 LOAD: AVG 0.301117 MAX 0.317456 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50477.4 LDB: =============== DONE WITH MIGRATION ================ 50477.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48427500 -341.793 -41.2673 -101.031 -41.2673 -0.842274 -58.5304 -101.031 -58.5304 -422.898 GPRESSURE: 48427500 -270.677 -336.277 -88.8385 106.238 22.8956 148.494 45.4153 241.481 -525.319 PRESSAVG: 48427500 -57.9956 -39.6561 39.1419 -39.6561 31.8842 -14.584 39.1419 -14.584 -18.7069 GPRESSAVG: 48427500 -58.6141 -39.8529 39.7844 -39.0889 33.6251 -14.0358 39.1759 -14.9206 -19.3207 TIMING: 48427500 CPU: 50478.5, 0.0085063/step Wall: 50478.5, 0.0085063/step, 3.7156 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48427500 1837.9719 10429.7417 6871.2145 84.4938 -67798.9091 -616.1974 0.0000 0.0000 21981.2610 -27210.4236 310.6763 -49191.6846 -27034.3057 308.9619 -255.1780 -257.7002 311683.0273 -14.9395 -14.7699 PRESSURE: 48428000 -331.778 78.0947 294.467 78.0947 -191.778 153.917 294.467 153.917 -217.208 GPRESSURE: 48428000 -446.426 103.934 352.992 63.9077 -96.2904 260.832 365.351 -70.5036 -123.138 PRESSAVG: 48428000 -18.1272 4.426 9.32032 4.426 -12.9289 26.6787 9.32032 26.6787 0.837222 GPRESSAVG: 48428000 -17.9244 4.16691 9.5571 4.44888 -14.8236 28.5062 10.9042 25.7536 1.38401 TIMING: 48428000 CPU: 50482.7, 0.00845265/step Wall: 50482.7, 0.00845265/step, 3.69099 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48428000 1836.7480 10251.5325 6906.1290 95.1316 -67878.6963 -611.6056 0.0000 0.0000 22008.5226 -27392.2381 311.0616 -49400.7607 -27216.0762 310.2790 -246.9214 -221.9513 311752.3270 -10.0730 -10.4547 PRESSURE: 48428500 -746.835 -79.7661 64.7902 -79.7661 210.354 -352.944 64.7902 -352.944 -129.444 GPRESSURE: 48428500 -714.822 37.2249 159.33 -41.6031 328.266 -365.866 -126.026 -244.163 -217.358 PRESSAVG: 48428500 -65.5876 -39.3692 -21.8672 -39.3692 -39.9755 -50.3171 -21.8672 -50.3171 -11.4371 GPRESSAVG: 48428500 -64.2305 -40.4022 -21.2632 -39.1811 -39.7212 -51.8392 -22.2931 -48.0801 -12.8758 TIMING: 48428500 CPU: 50486.9, 0.00844813/step Wall: 50486.9, 0.00844812/step, 3.68784 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48428500 1877.6522 10273.0907 6879.9460 74.3083 -67976.1799 -360.7675 0.0000 0.0000 22132.5154 -27099.4347 312.8141 -49231.9501 -26924.6965 309.6680 -221.9751 -201.3048 312204.4592 -39.0001 -38.9425 LDB: ============= START OF LOAD BALANCING ============== 50490.6 LDB: ============== END OF LOAD BALANCING =============== 50490.6 LDB: =============== DONE WITH MIGRATION ================ 50490.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50490.9 LDB: Largest compute 1260 load 0.041090 is 13.7% of average load 0.299270 LDB: Average compute 0.010199 is 3.4% of average load 0.299270 LDB: TIME 50490.9 LOAD: AVG 0.29927 MAX 0.319448 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50490.9 LOAD: AVG 0.29927 MAX 0.319448 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50490.9 LOAD: AVG 0.29927 MAX 0.315419 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50490.9 LDB: =============== DONE WITH MIGRATION ================ 50490.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48429000 559.524 -22.2249 122.892 -22.2249 785.992 -233.972 122.892 -233.972 51.1868 GPRESSURE: 48429000 604.471 -101.781 90.6522 -166.341 823.889 -295.412 -47.4164 -270.468 33.2378 PRESSAVG: 48429000 25.3309 33.6774 -25.1477 33.6774 -58.5007 -8.36071 -25.1477 -8.36071 -0.349417 GPRESSAVG: 48429000 24.7845 33.3648 -26.3832 34.0993 -55.8336 -7.67011 -24.8437 -8.77972 -0.492634 TIMING: 48429000 CPU: 50491.1, 0.00838833/step Wall: 50491.1, 0.00838833/step, 3.66057 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48429000 1832.0858 10237.2345 6864.8307 81.2511 -67701.3986 -671.9229 0.0000 0.0000 22181.0723 -27176.8471 313.5004 -49357.9194 -27004.0972 311.8104 465.5676 487.1995 311052.2061 -11.1731 -10.5139 PRESSURE: 48429500 170.146 144.378 159.049 144.378 486.796 497.799 159.049 497.799 38.0447 GPRESSURE: 48429500 118.503 83.257 3.23032 119.609 551.446 288.392 195.136 563.92 88.2254 PRESSAVG: 48429500 67.2628 -67.2416 -5.01241 -67.2416 1.09009 -37.6646 -5.01241 -37.6646 -0.501487 GPRESSAVG: 48429500 67.3358 -68.7058 -3.04753 -66.1946 1.42742 -37.1076 -4.73658 -36.6237 -1.45854 TIMING: 48429500 CPU: 50495.4, 0.00846078/step Wall: 50495.4, 0.00846078/step, 3.69101 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48429500 1836.6284 10487.0558 6893.3264 76.9638 -67772.2817 -574.6464 0.0000 0.0000 22060.2230 -26992.7308 311.7923 -49052.9538 -26822.0158 311.4068 231.6624 252.7248 309763.4015 22.6171 22.4349 WRITING COORDINATES TO DCD FILE AT STEP 48430000 WRITING COORDINATES TO RESTART FILE AT STEP 48430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48430000 252.749 -6.68042 -91.9547 -6.68042 -230.155 111.508 -91.9547 111.508 434.3 GPRESSURE: 48430000 383.486 -78.2916 -48.3371 -43.6041 -55.7939 44.4642 -179.544 219.943 165.779 PRESSAVG: 48430000 32.2922 -52.748 -25.8011 -52.748 -33.1402 -0.962415 -25.8011 -0.962415 -1.86017 GPRESSAVG: 48430000 31.6812 -52.2205 -24.8243 -52.2659 -33.0269 -0.122095 -24.5744 0.676669 -1.64271 TIMING: 48430000 CPU: 50499.6, 0.00851591/step Wall: 50499.6, 0.00851591/step, 3.71388 hours remaining, 3881.628906 MB of memory 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 1872.7542 10264.6810 6863.8105 83.3182 -67758.9311 -569.2489 0.0000 0.0000 22137.2163 -27106.3999 312.8805 -49243.6161 -26926.7841 312.0402 152.2979 164.4902 310357.3573 -0.9027 -0.9961 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48430000 LDB: ============= START OF LOAD BALANCING ============== 50504.1 LDB: ============== END OF LOAD BALANCING =============== 50504.1 LDB: =============== DONE WITH MIGRATION ================ 50504.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50504.5 LDB: Largest compute 1260 load 0.040100 is 13.3% of average load 0.300926 LDB: Average compute 0.010228 is 3.4% of average load 0.300926 LDB: TIME 50504.5 LOAD: AVG 0.300926 MAX 0.32848 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50504.5 LOAD: AVG 0.300926 MAX 0.32848 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50504.5 LOAD: AVG 0.300926 MAX 0.317477 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50504.5 LDB: =============== DONE WITH MIGRATION ================ 50504.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48430500 631.679 -67.6989 139.019 -67.6989 770.828 154.447 139.019 154.447 428.427 GPRESSURE: 48430500 685.152 -70.1025 47.8258 -195.632 732.034 252.567 325.301 154.652 511.642 PRESSAVG: 48430500 8.36192 -26.7727 -19.5713 -26.7727 -20.9539 62.6837 -19.5713 62.6837 -1.57813 GPRESSAVG: 48430500 7.55046 -26.9423 -20.7085 -28.9422 -20.126 61.3836 -16.6914 63.0903 0.357388 TIMING: 48430500 CPU: 50503.8, 0.00843452/step Wall: 50503.8, 0.00843452/step, 3.67722 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48430500 1868.9448 10351.3311 6898.6514 90.8532 -68000.2103 -373.6076 0.0000 0.0000 21957.1999 -27206.8376 310.3362 -49164.0376 -27038.5913 310.9698 610.3113 642.9429 310058.3518 -4.7234 -4.0727 PRESSURE: 48431000 159.735 -31.2552 -195.558 -31.2552 -469.325 -136.752 -195.558 -136.752 -3.06378 GPRESSURE: 48431000 239.194 -220.984 -243.25 41.2575 -525.813 -135.67 -155.615 -150.458 10.5305 PRESSAVG: 48431000 17.2883 -8.78701 -21.5595 -8.78701 5.94467 -9.15254 -21.5595 -9.15254 -19.7161 GPRESSAVG: 48431000 17.696 -9.4518 -19.9184 -8.31254 4.84809 -8.29378 -21.2958 -10.1153 -18.4347 TIMING: 48431000 CPU: 50508.1, 0.00849028/step Wall: 50508.1, 0.00849028/step, 3.70035 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48431000 1888.7930 10396.4268 6829.1708 83.5170 -67694.6507 -737.6295 0.0000 0.0000 22032.8573 -27201.5154 311.4055 -49234.3727 -27037.3447 311.5773 -104.2180 -92.0295 310396.2009 1.1723 1.3698 PRESSURE: 48431500 -504.397 343.669 -133.378 343.669 -17.992 241.01 -133.378 241.01 57.3334 GPRESSURE: 48431500 -354.351 358.705 11.8271 302.5 -31.8067 176.25 -83.2095 206.506 -96.0919 PRESSAVG: 48431500 12.9529 -31.3027 -60.1525 -31.3027 -36.7114 -34.0144 -60.1525 -34.0144 13.2162 GPRESSAVG: 48431500 11.2267 -30.6338 -60.5349 -30.9118 -34.9724 -34.4946 -59.2508 -35.9939 14.0284 TIMING: 48431500 CPU: 50512.3, 0.00847145/step Wall: 50512.3, 0.00847145/step, 3.69097 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48431500 1856.4851 10371.6953 6826.9058 81.9220 -67536.5867 -826.7760 0.0000 0.0000 21961.0537 -27265.3008 310.3907 -49226.3545 -27099.3543 311.3701 -155.0185 -160.7498 312879.3899 -3.5141 -3.2391 LDB: ============= START OF LOAD BALANCING ============== 50517.7 LDB: ============== END OF LOAD BALANCING =============== 50517.7 LDB: =============== DONE WITH MIGRATION ================ 50517.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50518.1 LDB: Largest compute 2961 load 0.041875 is 13.9% of average load 0.300468 LDB: Average compute 0.010248 is 3.4% of average load 0.300468 LDB: TIME 50518.1 LOAD: AVG 0.300468 MAX 0.32324 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50518.1 LOAD: AVG 0.300468 MAX 0.32324 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50518.1 LOAD: AVG 0.300468 MAX 0.31685 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50518.1 LDB: =============== DONE WITH MIGRATION ================ 50518.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48432000 -310.847 163.225 14.9649 163.225 -265.31 -168.03 14.9649 -168.03 690.384 GPRESSURE: 48432000 -346.778 199.759 95.7074 61.4538 -134.827 -308.304 112.706 -16.7483 648.565 PRESSAVG: 48432000 0.536605 26.1271 -42.8935 26.1271 -33.2511 2.99647 -42.8935 2.99647 4.05572 GPRESSAVG: 48432000 -0.356448 25.0084 -42.91 25.2236 -33.3931 4.09657 -45.0085 2.96752 4.12032 TIMING: 48432000 CPU: 50516.6, 0.00859988/step Wall: 50516.6, 0.00859987/step, 3.74572 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48432000 1845.6726 10395.9728 6889.0629 79.9039 -68022.6750 -515.3081 0.0000 0.0000 21877.0534 -27450.3175 309.2034 -49327.3709 -27285.1587 310.3627 38.0754 55.6536 310649.9232 -9.5529 -9.8764 PRESSURE: 48432500 340.512 191.706 -64.3083 191.706 -141.908 84.7574 -64.3083 84.7574 -380.979 GPRESSURE: 48432500 416.217 321.103 -63.2335 10.7089 -288.668 59.6237 160.425 301.57 -204.392 PRESSAVG: 48432500 -42.486 31.1471 -21.1503 31.1471 2.48059 31.7584 -21.1503 31.7584 -7.17615 GPRESSAVG: 48432500 -41.8005 31.4666 -20.5794 30.6408 1.91811 32.8076 -21.9625 30.0087 -6.22798 TIMING: 48432500 CPU: 50520.9, 0.00861074/step Wall: 50520.9, 0.00861075/step, 3.74926 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48432500 1844.5769 10342.7932 6818.0529 94.0211 -68187.2697 -522.6581 0.0000 0.0000 22019.6216 -27590.8621 311.2185 -49610.4837 -27417.7156 309.4022 -60.7916 -25.6142 307434.1430 -15.7272 -15.3701 PRESSURE: 48433000 68.5889 -244.54 -243.759 -244.54 -463.826 -191.48 -243.759 -191.48 -216.328 GPRESSURE: 48433000 68.805 -210.18 -259.768 -398.459 -325.437 -185.765 -80.1249 -144.122 -285.411 PRESSAVG: 48433000 19.0966 50.9851 -36.694 50.9851 14.4373 -42.2672 -36.694 -42.2672 18.0232 GPRESSAVG: 48433000 18.6967 52.3607 -36.5969 50.7393 14.225 -42.9419 -35.7855 -44.3666 16.2737 TIMING: 48433000 CPU: 50525.2, 0.00845257/step Wall: 50525.2, 0.00845257/step, 3.67922 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48433000 1872.3697 10349.9585 6807.9251 85.3346 -67702.7054 -689.6269 0.0000 0.0000 21954.4371 -27322.3074 310.2972 -49276.7444 -27145.1778 310.0020 -203.8550 -180.6811 310782.3477 17.1857 16.3985 PRESSURE: 48433500 200.287 -49.4404 14.9238 -49.4404 245.203 -23.8662 14.9238 -23.8662 107.409 GPRESSURE: 48433500 343.249 -163.998 108.361 -84.5658 176.229 -163.283 55.3981 -51.4908 109.2 PRESSAVG: 48433500 47.1417 55.3413 -52.4788 55.3413 -36.5592 6.19098 -52.4788 6.19098 14.8791 GPRESSAVG: 48433500 47.9431 55.108 -49.4547 55.2571 -38.4018 6.89676 -53.9468 7.8779 13.9642 TIMING: 48433500 CPU: 50529.4, 0.00842121/step Wall: 50529.4, 0.00842121/step, 3.6644 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48433500 1925.2639 10447.4205 6803.9058 89.5802 -67799.7938 -753.2003 0.0000 0.0000 21966.5900 -27320.2337 310.4689 -49286.8236 -27155.1525 310.7034 184.2999 209.5596 308990.1857 8.4872 7.8352 LDB: ============= START OF LOAD BALANCING ============== 50531.3 LDB: ============== END OF LOAD BALANCING =============== 50531.3 LDB: =============== DONE WITH MIGRATION ================ 50531.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50531.7 LDB: Largest compute 586 load 0.040544 is 13.4% of average load 0.302923 LDB: Average compute 0.010311 is 3.4% of average load 0.302923 LDB: TIME 50531.7 LOAD: AVG 0.302923 MAX 0.321148 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50531.7 LOAD: AVG 0.302923 MAX 0.321148 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50531.7 LOAD: AVG 0.302923 MAX 0.318765 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50531.7 LDB: =============== DONE WITH MIGRATION ================ 50531.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48434000 197.081 276.419 -96.2019 276.419 576.57 -243.922 -96.2019 -243.922 -41.3035 GPRESSURE: 48434000 228.343 200.823 -41.4574 159.361 467.383 -65.1412 -132.283 -3.43209 97.7571 PRESSAVG: 48434000 42.4494 49.3008 -41.6718 49.3008 -1.83328 45.7885 -41.6718 45.7885 -11.8554 GPRESSAVG: 48434000 41.6117 48.6 -42.3487 49.4608 -0.754678 45.0788 -41.9546 44.9265 -12.1734 TIMING: 48434000 CPU: 50533.6, 0.0085021/step Wall: 50533.6, 0.0085021/step, 3.69842 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48434000 1805.2521 10351.4130 6795.6194 80.8183 -67445.2412 -741.5388 0.0000 0.0000 21879.0556 -27274.6217 309.2317 -49153.6773 -27112.2007 310.5485 244.1156 264.4945 311274.2503 9.5869 9.5612 PRESSURE: 48434500 340.702 49.0155 80.6068 49.0155 -175.994 170.659 80.6068 170.659 134.09 GPRESSURE: 48434500 265.511 155.087 132.056 159.372 -164.051 44.3214 263.581 54.1321 195.78 PRESSAVG: 48434500 21.8568 20.9315 -30.2669 20.9315 -25.0308 -26.5862 -30.2669 -26.5862 7.03096 GPRESSAVG: 48434500 21.2527 23.0162 -32.1312 20.5498 -23.7494 -26.5772 -28.421 -26.9461 6.74727 TIMING: 48434500 CPU: 50537.8, 0.00841934/step Wall: 50537.8, 0.00841934/step, 3.66124 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48434500 1826.7612 10351.0903 6819.3807 82.6167 -67738.4170 -613.0231 0.0000 0.0000 21881.0265 -27390.5647 309.2596 -49271.5912 -27219.9202 311.1849 99.5992 99.0800 311622.0871 1.2857 1.4168 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 -50.9972 121.841 -89.4607 121.841 827.579 46.6026 -89.4607 46.6026 31.0681 GPRESSURE: 48435000 33.07 33.9984 19.4539 66.3861 795.518 82.7806 -168.134 144.929 23.3829 PRESSAVG: 48435000 -56.4996 60.275 -8.77414 60.275 7.75319 78.1887 -8.77414 78.1887 -41.642 GPRESSAVG: 48435000 -55.8176 57.9256 -10.1928 62.4054 6.38469 78.9931 -11.118 78.3028 -41.1376 TIMING: 48435000 CPU: 50542, 0.0084332/step Wall: 50542, 0.0084332/step, 3.6661 hours remaining, 3881.628906 MB of memory 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 1804.9838 10363.0509 6901.9904 77.5428 -67973.7704 -469.2329 0.0000 0.0000 21942.8645 -27352.5708 310.1336 -49295.4353 -27178.4762 309.4706 269.2165 283.9902 310388.5836 -30.1295 -30.1902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48435000 LDB: ============= START OF LOAD BALANCING ============== 50544.9 LDB: ============== END OF LOAD BALANCING =============== 50544.9 LDB: =============== DONE WITH MIGRATION ================ 50544.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50545.2 LDB: Largest compute 1378 load 0.039150 is 13.0% of average load 0.300174 LDB: Average compute 0.010247 is 3.4% of average load 0.300174 LDB: TIME 50545.2 LOAD: AVG 0.300174 MAX 0.321737 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50545.2 LOAD: AVG 0.300174 MAX 0.321737 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50545.2 LOAD: AVG 0.300174 MAX 0.31572 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50545.2 LDB: =============== DONE WITH MIGRATION ================ 50545.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48435500 131.013 4.64387 -203.377 4.64387 44.9182 -149.977 -203.377 -149.977 -265.891 GPRESSURE: 48435500 43.436 44.459 -260.42 -9.35655 198.604 -88.473 -150.456 -285.192 -268.615 PRESSAVG: 48435500 39.2585 -10.0269 -11.056 -10.0269 -33.1301 72.5581 -11.056 72.5581 -4.98266 GPRESSAVG: 48435500 37.547 -12.7888 -8.90429 -9.14359 -32.1766 72.9516 -11.0566 71.0912 -4.08526 TIMING: 48435500 CPU: 50546.3, 0.00846417/step Wall: 50546.3, 0.00846417/step, 3.67839 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48435500 1798.8017 10329.4692 6864.2660 89.5572 -67709.3250 -822.0596 0.0000 0.0000 22184.0128 -27265.2777 313.5419 -49449.2906 -27085.9249 310.6380 -29.9867 -8.8582 310449.3246 0.3819 0.4284 PRESSURE: 48436000 -134.195 -186.882 -25.3963 -186.882 -408.275 341.988 -25.3963 341.988 -332.937 GPRESSURE: 48436000 -272.357 -199.654 -65.839 -154.014 -196.808 184.934 103.997 200.133 -370.548 PRESSAVG: 48436000 3.51128 29.8198 -38.4322 29.8198 5.18196 45.6225 -38.4322 45.6225 -0.711733 GPRESSAVG: 48436000 5.47457 30.8517 -39.258 26.9751 4.24406 44.0692 -38.4978 47.7712 -1.48178 TIMING: 48436000 CPU: 50550.5, 0.0084019/step Wall: 50550.5, 0.0084019/step, 3.65016 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48436000 1891.0113 10511.7423 6859.7438 79.3307 -67839.4061 -779.4653 0.0000 0.0000 21853.0629 -27423.9805 308.8644 -49277.0433 -27259.9049 310.6184 -291.8023 -279.9045 310372.2373 2.6605 2.7456 PRESSURE: 48436500 -212.606 -16.5372 -181.856 -16.5372 -247.631 -231.969 -181.856 -231.969 165.55 GPRESSURE: 48436500 -148.874 78.3246 -95.3338 77.6169 -229.346 -232.359 -285.495 -60.2997 154.323 PRESSAVG: 48436500 61.6862 -13.7021 -17.8308 -13.7021 -92.1238 -23.5511 -17.8308 -23.5511 29.0574 GPRESSAVG: 48436500 59.8288 -14.2103 -16.2799 -11.6019 -92.6398 -22.1881 -17.7565 -24.1394 29.322 TIMING: 48436500 CPU: 50554.7, 0.00846301/step Wall: 50554.7, 0.00846301/step, 3.67553 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48436500 1840.2310 10468.7158 6809.0243 101.5672 -67869.5057 -677.7062 0.0000 0.0000 21688.1650 -27639.5086 306.5338 -49327.6736 -27469.6159 309.9309 -98.2292 -74.6326 310982.5580 -0.4601 -1.1630 LDB: ============= START OF LOAD BALANCING ============== 50558.4 LDB: ============== END OF LOAD BALANCING =============== 50558.4 LDB: =============== DONE WITH MIGRATION ================ 50558.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50558.7 LDB: Largest compute 3259 load 0.040673 is 13.5% of average load 0.300781 LDB: Average compute 0.010242 is 3.4% of average load 0.300781 LDB: TIME 50558.7 LOAD: AVG 0.300781 MAX 0.325693 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50558.7 LOAD: AVG 0.300781 MAX 0.325693 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50558.7 LOAD: AVG 0.300781 MAX 0.317077 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50558.7 LDB: =============== DONE WITH MIGRATION ================ 50558.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48437000 -288.213 44.3861 525.002 44.3861 -53.6566 13.256 525.002 13.256 58.164 GPRESSURE: 48437000 -171.469 -134.454 421.992 148.722 -107.02 120.196 365.263 36.0568 47.6177 PRESSAVG: 48437000 119.445 -42.3672 -49.8718 -42.3672 -119.964 19.0208 -49.8718 19.0208 6.29464 GPRESSAVG: 48437000 119.552 -43.1254 -49.6899 -43.0331 -121.324 19.0735 -49.808 20.8065 7.01706 TIMING: 48437000 CPU: 50558.9, 0.00845192/step Wall: 50558.9, 0.00845192/step, 3.66954 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48437000 1850.8502 10274.1726 6812.4558 78.8284 -67731.2195 -746.9798 0.0000 0.0000 22086.6683 -27375.2241 312.1661 -49461.8923 -27199.9955 309.0520 -94.5687 -76.9572 311106.0213 1.9254 1.7483 PRESSURE: 48437500 -680.131 -75.4778 87.6304 -75.4778 -99.4109 66.1601 87.6304 66.1601 -218.35 GPRESSURE: 48437500 -730.357 -140.809 -9.14369 -113.919 -43.3038 -128.133 78.1618 -47.2958 -152.027 PRESSAVG: 48437500 39.5801 -35.1955 -21.8358 -35.1955 -55.564 9.08313 -21.8358 9.08313 19.4394 GPRESSAVG: 48437500 38.325 -32.6915 -24.4001 -35.989 -54.8299 7.02847 -21.547 8.03001 19.2838 TIMING: 48437500 CPU: 50563.1, 0.00843246/step Wall: 50563.1, 0.00843246/step, 3.65992 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48437500 1832.3194 10264.5036 6838.4458 80.9844 -67728.9232 -737.6974 0.0000 0.0000 22039.8084 -27410.5590 311.5038 -49450.3674 -27232.7990 310.1592 -332.6308 -308.5625 310401.0156 1.1518 0.9263 PRESSURE: 48438000 244.1 -127.215 -248.83 -127.215 359.502 -304.965 -248.83 -304.965 989.125 GPRESSURE: 48438000 337.359 51.6865 -261.951 -75.7358 535.927 -170.452 -256.594 -194.416 746.067 PRESSAVG: 48438000 115.131 -56.6986 -45.4681 -56.6986 -33.8244 -52.6248 -45.4681 -52.6248 -0.183704 GPRESSAVG: 48438000 115.288 -54.5122 -43.9789 -54.7165 -34.8207 -52.9798 -44.8333 -52.595 -0.458301 TIMING: 48438000 CPU: 50567.4, 0.00840513/step Wall: 50567.4, 0.00840513/step, 3.64689 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48438000 1832.6061 10411.0487 6808.6632 84.1001 -68038.8903 -483.0348 0.0000 0.0000 21948.3640 -27437.1430 310.2113 -49385.5071 -27273.4101 310.8356 530.9088 539.7843 309367.4321 27.0410 26.6695 LDB: ============= START OF LOAD BALANCING ============== 50571.8 LDB: ============== END OF LOAD BALANCING =============== 50571.8 LDB: =============== DONE WITH MIGRATION ================ 50571.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50572.2 LDB: Largest compute 2961 load 0.041122 is 13.7% of average load 0.301230 LDB: Average compute 0.010281 is 3.4% of average load 0.301230 LDB: TIME 50572.2 LOAD: AVG 0.30123 MAX 0.321261 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50572.2 LOAD: AVG 0.30123 MAX 0.321261 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50572.2 LOAD: AVG 0.30123 MAX 0.317029 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50572.2 LDB: =============== DONE WITH MIGRATION ================ 50572.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48438500 -503.121 -304.875 -304.444 -304.875 120.134 -30.1938 -304.444 -30.1938 -252.271 GPRESSURE: 48438500 -434.32 -132.38 -161.606 -412.72 123.64 -140.773 -136.845 25.9442 -265.022 PRESSAVG: 48438500 48.2225 -44.9325 -26.2723 -44.9325 -19.8439 51.1211 -26.2723 51.1211 5.6254 GPRESSAVG: 48438500 48.861 -47.1945 -26.7137 -43.8371 -20.1807 51.3701 -27.5251 52.5024 4.89905 TIMING: 48438500 CPU: 50571.6, 0.00844808/step Wall: 50571.6, 0.00844808/step, 3.66435 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48438500 1885.0676 10213.9908 6818.3629 77.4392 -67929.6949 -646.3714 0.0000 0.0000 21793.5438 -27787.6620 308.0231 -49581.2058 -27622.1425 309.1153 -211.7526 -191.9008 309983.9667 11.3347 11.1931 PRESSURE: 48439000 -442.914 -40.6604 -176.732 -40.6604 446.291 148.772 -176.732 148.772 562.789 GPRESSURE: 48439000 -338.862 -29.0799 -252.677 22.0211 445.531 285.401 -169.884 161.681 465.945 PRESSAVG: 48439000 39.8028 -84.5939 -79.8626 -84.5939 -2.47465 51.2569 -79.8626 51.2569 16.3657 GPRESSAVG: 48439000 39.4713 -82.9371 -79.9454 -82.9313 -0.704816 52.0611 -79.2318 48.7461 15.9073 TIMING: 48439000 CPU: 50575.8, 0.0084071/step Wall: 50575.8, 0.00840709/step, 3.64541 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48439000 1816.6868 10245.9612 6808.1001 89.4802 -68146.7107 -377.9067 0.0000 0.0000 21919.2011 -27645.1880 309.7991 -49564.3891 -27471.9038 308.4948 188.7218 190.8713 311820.0423 17.8979 18.2246 PRESSURE: 48439500 -129.315 -134.337 -50.8443 -134.337 -308.753 -122.49 -50.8443 -122.49 431.558 GPRESSURE: 48439500 -65.1499 -231.446 -319.865 -93.8508 -276.29 -175.03 -84.1998 -259.903 353.47 PRESSAVG: 48439500 -0.912684 -11.9158 -16.0636 -11.9158 11.3786 57.3837 -16.0636 57.3837 -17.1915 GPRESSAVG: 48439500 -2.84048 -15.5993 -16.6734 -11.7081 10.3757 57.8311 -17.9439 55.8464 -17.4663 TIMING: 48439500 CPU: 50580, 0.0084101/step Wall: 50580, 0.0084101/step, 3.64555 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48439500 1827.5219 10291.1033 6790.8229 73.6292 -67857.5391 -481.9808 0.0000 0.0000 22171.1747 -27185.2679 313.3605 -49356.4426 -27008.9510 310.5180 -2.1699 4.0102 312203.8241 -2.2419 -3.3104 LDB: ============= START OF LOAD BALANCING ============== 50585.3 LDB: ============== END OF LOAD BALANCING =============== 50585.3 LDB: =============== DONE WITH MIGRATION ================ 50585.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50585.6 LDB: Largest compute 1194 load 0.040560 is 13.5% of average load 0.301152 LDB: Average compute 0.010260 is 3.4% of average load 0.301152 LDB: TIME 50585.6 LOAD: AVG 0.301152 MAX 0.322287 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50585.6 LOAD: AVG 0.301152 MAX 0.322287 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50585.7 LOAD: AVG 0.301152 MAX 0.317608 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50585.7 LDB: =============== DONE WITH MIGRATION ================ 50585.7 Info: useSync: 1 useProxySync: 0 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 560.44 -173.721 -311.344 -173.721 -217.087 -221.911 -311.344 -221.911 557.823 GPRESSURE: 48440000 583.906 -127.196 -253.344 -60.2927 -112.643 -299.894 -235.223 -127.589 473.973 PRESSAVG: 48440000 -15.2128 -56.6748 -13.8058 -56.6748 -24.1833 61.9198 -13.8058 61.9198 20.5985 GPRESSAVG: 48440000 -15.9368 -54.13 -13.3159 -59.5829 -24.4336 60.3959 -14.7218 62.7639 20.6173 TIMING: 48440000 CPU: 50584.2, 0.00844178/step Wall: 50584.2, 0.00844178/step, 3.6581 hours remaining, 3881.628906 MB of memory 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 1787.9618 10269.2831 6869.9290 85.8829 -67707.3102 -661.3924 0.0000 0.0000 21899.4635 -27456.1823 309.5202 -49355.6458 -27271.4780 309.8192 300.3920 315.0787 310284.4470 -6.2658 -6.5844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48440000 PRESSURE: 48440500 -166.353 -64.6434 12.9204 -64.6434 593.519 91.2616 12.9204 91.2616 -269.112 GPRESSURE: 48440500 -87.1502 -37.6357 225.694 87.8417 514.745 80.5762 127.042 -61.7833 -193.072 PRESSAVG: 48440500 34.1893 -98.8874 -38.6556 -98.8874 -60.4926 -13.2464 -38.6556 -13.2464 3.00765 GPRESSAVG: 48440500 35.6161 -98.9663 -36.5492 -98.063 -59.5182 -12.7863 -37.5917 -13.3796 3.44841 TIMING: 48440500 CPU: 50588.4, 0.00840515/step Wall: 50588.4, 0.00840514/step, 3.64106 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48440500 1864.6217 10394.3057 6895.3113 90.9881 -67869.0625 -590.8633 0.0000 0.0000 22026.6790 -27188.0201 311.3182 -49214.6990 -27005.1342 309.5264 52.6846 78.1741 310291.9539 -7.7652 -6.8179 PRESSURE: 48441000 -374.542 7.66658 -593.32 7.66658 -462.378 455.762 -593.32 455.762 -121.626 GPRESSURE: 48441000 -241.511 -220.542 -477.369 27.2283 -414.042 252.236 -588.669 367.042 -249.805 PRESSAVG: 48441000 -16.6841 -7.47659 -0.223051 -7.47659 -3.90083 39.0683 -0.223051 39.0683 -16.3696 GPRESSAVG: 48441000 -15.2077 -9.53147 -0.33327 -5.75812 -3.21424 38.3717 -0.377751 36.0133 -17.4293 TIMING: 48441000 CPU: 50592.6, 0.00843755/step Wall: 50592.6, 0.00843755/step, 3.65393 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48441000 1876.7724 10264.8982 6846.6593 80.3001 -67986.3001 -619.0017 0.0000 0.0000 22028.6468 -27508.0248 311.3460 -49536.6717 -27331.0873 310.2445 -319.5152 -301.7863 309809.0926 -12.3182 -11.9504 PRESSURE: 48441500 231.006 300.195 4.26987 300.195 -248.288 -93.9445 4.26987 -93.9445 -90.9341 GPRESSURE: 48441500 309.228 221.506 7.81057 253.262 -223.992 70.7373 -100.004 -186.419 -164.609 PRESSAVG: 48441500 -2.26986 13.0791 15.2502 13.0791 0.925089 19.1348 15.2502 19.1348 15.7908 GPRESSAVG: 48441500 -0.472497 12.6165 14.2274 14.1824 1.56245 19.2483 13.5702 20.3849 15.8515 TIMING: 48441500 CPU: 50596.9, 0.00845554/step Wall: 50596.9, 0.00845554/step, 3.66055 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48441500 1833.3421 10320.6753 6826.8186 79.6865 -67942.5157 -670.1029 0.0000 0.0000 22003.0236 -27549.0725 310.9839 -49552.0961 -27363.3014 309.4141 -36.0721 -26.4578 309785.0583 4.8154 5.6472 LDB: ============= START OF LOAD BALANCING ============== 50598.8 LDB: ============== END OF LOAD BALANCING =============== 50598.8 LDB: =============== DONE WITH MIGRATION ================ 50598.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50599.2 LDB: Largest compute 145 load 0.040425 is 13.4% of average load 0.300810 LDB: Average compute 0.010245 is 3.4% of average load 0.300810 LDB: TIME 50599.2 LOAD: AVG 0.30081 MAX 0.333119 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50599.2 LOAD: AVG 0.30081 MAX 0.333119 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50599.2 LOAD: AVG 0.30081 MAX 0.317014 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50599.2 LDB: =============== DONE WITH MIGRATION ================ 50599.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48442000 -539.425 124.09 -269.161 124.09 -313.046 247.232 -269.161 247.232 -26.6616 GPRESSURE: 48442000 -492.7 -21.267 -267.339 -45.8215 -291.723 361.233 110.573 257.331 -104.51 PRESSAVG: 48442000 11.7041 20.8769 -0.11809 20.8769 4.49663 -28.9245 -0.11809 -28.9245 11.8563 GPRESSAVG: 48442000 12.0783 21.1772 -1.30984 22.5921 4.99413 -27.935 -0.568954 -29.6152 12.3155 TIMING: 48442000 CPU: 50601.1, 0.00841436/step Wall: 50601.1, 0.00841436/step, 3.64155 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48442000 1891.4158 10510.7513 6814.7067 84.0269 -67837.9375 -840.0489 0.0000 0.0000 22052.7658 -27324.3199 311.6869 -49377.0857 -27154.9516 309.8539 -293.0444 -296.3110 309999.9164 9.3523 9.7960 PRESSURE: 48442500 227.906 -139.772 -346.649 -139.772 9.96707 141.193 -346.649 141.193 -711.907 GPRESSURE: 48442500 73.1533 -90.934 -248.438 -37.4569 205.962 69.8206 -350.776 193.043 -700.142 PRESSAVG: 48442500 31.6066 4.65624 35.7301 4.65624 16.2113 4.30875 35.7301 4.30875 -24.7056 GPRESSAVG: 48442500 30.1602 4.91184 34.0081 6.57803 15.7209 2.75961 34.6073 5.47967 -24.5782 TIMING: 48442500 CPU: 50605.3, 0.00847183/step Wall: 50605.3, 0.00847184/step, 3.66525 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48442500 1897.2403 10370.1606 6838.0448 81.1579 -67699.1291 -750.0501 0.0000 0.0000 21999.9856 -27262.5899 310.9409 -49262.5756 -27091.4268 310.2972 -158.0114 -140.3423 310912.2298 7.7041 7.1010 PRESSURE: 48443000 -211.908 -2.97823 104.342 -2.97823 258.751 99.1221 104.342 99.1221 -100.668 GPRESSURE: 48443000 -188.578 99.6719 219.559 -89.526 326.78 227.146 122.786 168.469 -191.672 PRESSAVG: 48443000 8.03188 0.167877 47.3847 0.167877 3.76046 54.0638 47.3847 54.0638 1.63205 GPRESSAVG: 48443000 8.76656 1.54795 49.0706 0.457166 3.35058 52.8279 49.3064 56.252 1.44607 TIMING: 48443000 CPU: 50609.5, 0.0084293/step Wall: 50609.5, 0.0084293/step, 3.64567 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48443000 1847.4789 10442.3834 6854.2519 90.3906 -67696.6833 -768.1142 0.0000 0.0000 21879.9923 -27350.3005 309.2450 -49230.2927 -27181.5872 310.3631 -17.9416 -17.8233 310417.1766 4.4748 4.5211 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 3088 load 0.041870 is 13.9% of average load 0.300358 LDB: Average compute 0.010252 is 3.4% of average load 0.300358 LDB: TIME 50612.7 LOAD: AVG 0.300358 MAX 0.328737 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50612.7 LOAD: AVG 0.300358 MAX 0.328737 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50612.7 LOAD: AVG 0.300358 MAX 0.316755 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50612.7 LDB: =============== DONE WITH MIGRATION ================ 50612.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48443500 -24.9098 77.0172 -119.533 77.0172 145.86 278.022 -119.533 278.022 -622.972 GPRESSURE: 48443500 -11.803 95.1337 -54.7459 205.932 41.359 175.81 -138.709 47.077 -540.312 PRESSAVG: 48443500 98.3685 -9.85993 -57.1678 -9.85993 0.441061 55.1312 -57.1678 55.1312 3.37785 GPRESSAVG: 48443500 98.6476 -8.91443 -56.3013 -8.834 0.989699 54.8118 -57.1902 55.6038 3.40361 TIMING: 48443500 CPU: 50613.7, 0.00846362/step Wall: 50613.7, 0.00846362/step, 3.65934 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48443500 1890.4508 10319.5963 6912.6813 82.3659 -67734.2099 -770.3450 0.0000 0.0000 22146.0793 -27153.3813 313.0058 -49299.4605 -26987.3576 310.3629 -167.3405 -170.2520 310556.1029 34.0625 34.3470 PRESSURE: 48444000 -673.795 -32.617 93.1429 -32.617 -404.626 -21.0372 93.1429 -21.0372 -1.29229 GPRESSURE: 48444000 -749.969 -13.1652 179.135 1.0789 -333.517 46.8905 -18.9565 48.5268 25.7281 PRESSAVG: 48444000 68.3674 15.862 51.4853 15.862 -25.3392 41.4016 51.4853 41.4016 -7.49462 GPRESSAVG: 48444000 66.8592 12.8894 51.852 15.126 -25.8688 39.8324 50.1222 43.6387 -8.37192 TIMING: 48444000 CPU: 50617.9, 0.00841232/step Wall: 50617.9, 0.00841232/step, 3.63599 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48444000 1816.2666 10280.2185 6881.9701 86.6128 -67702.0721 -804.0283 0.0000 0.0000 21960.0827 -27480.9498 310.3770 -49441.0325 -27304.7574 310.2288 -359.9045 -352.5860 310961.3145 11.8445 10.8728 PRESSURE: 48444500 -624.488 46.744 -99.4573 46.744 -339.175 -293.873 -99.4573 -293.873 -185.365 GPRESSURE: 48444500 -617.71 54.8277 -120.06 -62.3781 -358.897 -111.767 -87.528 -371.703 -201.583 PRESSAVG: 48444500 -37.4579 -29.3002 49.4279 -29.3002 -14.1708 42.2944 49.4279 42.2944 3.90116 GPRESSAVG: 48444500 -37.3392 -29.5079 48.7812 -28.74 -14.03 42.6008 48.5425 39.3981 0.83287 TIMING: 48444500 CPU: 50622.2, 0.0084929/step Wall: 50622.2, 0.00849289/step, 3.66964 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48444500 1883.0352 10537.8061 6847.7894 76.4075 -67744.6597 -772.7693 0.0000 0.0000 21783.9472 -27388.4435 307.8875 -49172.3907 -27215.3590 309.7590 -383.0093 -392.7301 310897.7271 -15.9092 -16.8454 LDB: ============= START OF LOAD BALANCING ============== 50625.9 LDB: ============== END OF LOAD BALANCING =============== 50625.9 LDB: =============== DONE WITH MIGRATION ================ 50625.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50626.2 LDB: Largest compute 130 load 0.042969 is 14.3% of average load 0.299927 LDB: Average compute 0.010238 is 3.4% of average load 0.299927 LDB: TIME 50626.2 LOAD: AVG 0.299927 MAX 0.324005 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50626.2 LOAD: AVG 0.299927 MAX 0.324005 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50626.2 LOAD: AVG 0.299927 MAX 0.316293 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50626.2 LDB: =============== DONE WITH MIGRATION ================ 50626.2 Info: useSync: 1 useProxySync: 0 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 161.721 -233.454 -16.1123 -233.454 -7.20826 638.896 -16.1123 638.896 562.383 GPRESSURE: 48445000 142.662 -186.681 -90.2714 -171.823 198.972 626.821 -63.9757 430.502 425.911 PRESSAVG: 48445000 12.1474 -24.901 -17.6233 -24.901 32.1839 -26.2485 -17.6233 -26.2485 20.5123 GPRESSAVG: 48445000 11.2268 -22.7248 -17.8751 -23.2701 34.1185 -26.8954 -17.5071 -22.5333 22.1808 TIMING: 48445000 CPU: 50626.5, 0.00853659/step Wall: 50626.5, 0.0085366/step, 3.68734 hours remaining, 3881.628906 MB of memory 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 1842.5057 10345.2902 6830.4065 85.7609 -67853.0499 -455.6925 0.0000 0.0000 21949.4458 -27255.3333 310.2266 -49204.7791 -27085.5095 309.7981 238.9651 255.8484 310582.5335 21.6145 22.5087 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48445000 PRESSURE: 48445500 -320.272 203.429 72.4098 203.429 -52.2411 219.408 72.4098 219.408 -275.359 GPRESSURE: 48445500 -127.469 225.55 -75.4464 70.509 -100.187 333.486 -2.62369 329.087 -333.804 PRESSAVG: 48445500 -71.1649 -10.6425 16.3406 -10.6425 9.14006 53.8965 16.3406 53.8965 -8.5049 GPRESSAVG: 48445500 -69.5769 -13.9129 14.3107 -11.2865 8.50141 53.5355 16.3243 54.3672 -8.67706 TIMING: 48445500 CPU: 50630.7, 0.0084323/step Wall: 50630.7, 0.0084323/step, 3.64111 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48445500 1910.4434 10376.2061 6831.1337 82.0747 -67813.6723 -519.1194 0.0000 0.0000 22052.9351 -27079.9988 311.6893 -49132.9338 -26906.5993 310.2622 -215.9573 -187.1536 313123.9882 -23.5099 -23.2509 PRESSURE: 48446000 -352.892 -351.258 237.794 -351.258 75.3101 409.139 237.794 409.139 -303.098 GPRESSURE: 48446000 -270.348 -233.07 271.302 -343.575 18.8668 277.36 339.065 346.577 -312.62 PRESSAVG: 48446000 34.9275 -35.5314 18.8365 -35.5314 -1.5219 16.4353 18.8365 16.4353 -2.55943 GPRESSAVG: 48446000 34.6412 -32.487 18.9082 -35.943 -0.708697 18.2775 19.4813 14.6748 -1.52659 TIMING: 48446000 CPU: 50634.9, 0.00847109/step Wall: 50634.9, 0.00847109/step, 3.65669 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48446000 1942.2852 10422.2330 6810.4826 85.1958 -67561.6592 -719.3584 0.0000 0.0000 21959.3298 -27061.4912 310.3663 -49020.8210 -26884.9504 310.9993 -193.5601 -188.0337 312638.9912 10.2821 10.8020 LDB: ============= START OF LOAD BALANCING ============== 50639.4 LDB: ============== END OF LOAD BALANCING =============== 50639.4 LDB: =============== DONE WITH MIGRATION ================ 50639.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50639.8 LDB: Largest compute 130 load 0.044342 is 14.8% of average load 0.300580 LDB: Average compute 0.010254 is 3.4% of average load 0.300580 LDB: TIME 50639.8 LOAD: AVG 0.30058 MAX 0.320928 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50639.8 LOAD: AVG 0.30058 MAX 0.320928 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50639.8 LOAD: AVG 0.30058 MAX 0.316768 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50639.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50639.8 PRESSURE: 48446500 160.406 -217.909 -42.6251 -217.909 243.104 -90.6749 -42.6251 -90.6749 70.8322 GPRESSURE: 48446500 188.62 -243.188 91.9832 -133.605 379.174 -142.21 -38.0966 -313.742 34.0951 PRESSAVG: 48446500 54.3752 4.5736 -27.8086 4.5736 -37.8947 -92.5124 -27.8086 -92.5124 -14.8939 GPRESSAVG: 48446500 53.6351 4.3232 -27.0857 6.13903 -34.7587 -93.4443 -27.2183 -91.9373 -15.5135 TIMING: 48446500 CPU: 50639.2, 0.0084729/step Wall: 50639.2, 0.0084729/step, 3.65629 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48446500 1885.0282 10322.9865 6898.8175 61.4840 -67786.4853 -599.1210 0.0000 0.0000 21948.8921 -27268.3980 310.2188 -49217.2901 -27101.8938 311.1477 158.1139 200.6297 311590.7322 0.5288 1.1210 PRESSURE: 48447000 687.711 -148.759 76.0313 -148.759 -72.0366 102.205 76.0313 102.205 -200.477 GPRESSURE: 48447000 753.698 -22.0686 -106.258 16.3723 -112.781 253.824 69.6739 231.014 -189.772 PRESSAVG: 48447000 76.4225 -15.0283 -6.53223 -15.0283 -49.4419 -12.1104 -6.53223 -12.1104 14.2787 GPRESSAVG: 48447000 75.7345 -14.9046 -6.8425 -14.6638 -48.9467 -11.0882 -6.32522 -12.5324 15.9583 TIMING: 48447000 CPU: 50643.4, 0.00856262/step Wall: 50643.4, 0.00856262/step, 3.69382 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48447000 1821.6404 10371.6584 6893.4778 67.2764 -68144.7888 -580.2154 0.0000 0.0000 21722.4794 -27848.4718 307.0187 -49570.9512 -27670.2804 309.3516 138.3989 150.3818 310125.9368 13.7531 14.2487 PRESSURE: 48447500 -252.159 -140.706 -4.69688 -140.706 6.94957 256.324 -4.69688 256.324 475.895 GPRESSURE: 48447500 -231.841 -131.28 -149.225 -199.922 118.724 116.309 74.617 156.823 430.102 PRESSAVG: 48447500 45.5138 13.0448 11.4297 13.0448 -35.3464 9.86023 11.4297 9.86023 -5.79013 GPRESSAVG: 48447500 45.5914 12.1679 10.9724 13.6976 -33.7857 9.47271 10.7948 11.9478 -6.31503 TIMING: 48447500 CPU: 50647.7, 0.00849909/step Wall: 50647.7, 0.00849909/step, 3.66523 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48447500 1925.7584 10246.8255 6902.8237 85.5517 -68084.6165 -463.1606 0.0000 0.0000 21810.8767 -27575.9410 308.2681 -49386.8177 -27405.1387 308.5737 76.8952 105.6617 311079.6120 1.4591 1.8302 LDB: ============= START OF LOAD BALANCING ============== 50653 LDB: ============== END OF LOAD BALANCING =============== 50653 LDB: =============== DONE WITH MIGRATION ================ 50653 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50653.4 LDB: Largest compute 145 load 0.040344 is 13.4% of average load 0.300886 LDB: Average compute 0.010268 is 3.4% of average load 0.300886 LDB: TIME 50653.4 LOAD: AVG 0.300886 MAX 0.327105 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50653.4 LOAD: AVG 0.300886 MAX 0.327105 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50653.4 LOAD: AVG 0.300886 MAX 0.317284 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50653.4 LDB: =============== DONE WITH MIGRATION ================ 50653.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48448000 141.205 -16.4613 -408.366 -16.4613 275.513 -65.8864 -408.366 -65.8864 -157.946 GPRESSURE: 48448000 109.587 149.793 -471.924 -273.442 302.755 -200.175 -335.952 -186.274 -114.257 PRESSAVG: 48448000 41.8566 -44.7987 -54.1092 -44.7987 -46.0975 11.752 -54.1092 11.752 -30.3125 GPRESSAVG: 48448000 41.84 -43.6584 -52.985 -46.2048 -46.0715 11.8811 -53.9382 11.6198 -28.8916 TIMING: 48448000 CPU: 50651.9, 0.00851717/step Wall: 50651.9, 0.00851717/step, 3.67185 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48448000 1866.6244 10275.0575 6907.5594 106.0184 -67920.3621 -553.9848 0.0000 0.0000 21938.3275 -27380.7597 310.0695 -49319.0872 -27195.8922 309.4946 86.2575 99.3616 310488.2742 -11.5178 -11.0410 PRESSURE: 48448500 -378.409 79.5873 595.729 79.5873 -237.983 -349.601 595.729 -349.601 -143.305 GPRESSURE: 48448500 -303.142 17.0781 485.097 79.1216 -222.608 -224.218 636.548 -169.714 -167.859 PRESSAVG: 48448500 30.574 -11.1393 -103.197 -11.1393 59.774 81.4272 -103.197 81.4272 3.46811 GPRESSAVG: 48448500 30.3099 -10.8586 -102.617 -10.607 63.3356 80.8057 -103.321 81.795 2.43159 TIMING: 48448500 CPU: 50656.2, 0.0085257/step Wall: 50656.2, 0.0085257/step, 3.67434 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48448500 1886.1768 10430.0524 6829.0566 74.0752 -67772.5974 -571.8326 0.0000 0.0000 22126.6470 -26998.4219 312.7311 -49125.0690 -26821.1263 311.0786 -253.2324 -231.2029 311502.3163 31.2720 32.0257 PRESSURE: 48449000 -21.6933 -28.8653 274.534 -28.8653 202.061 -24.419 274.534 -24.419 -357.524 GPRESSURE: 48449000 120.799 -141.836 423.143 119.614 184.34 -110.194 76.2468 -19.2131 -333.029 PRESSAVG: 48449000 18.0567 -9.69299 -16.1336 -9.69299 19.5329 31.052 -16.1336 31.052 15.5434 GPRESSAVG: 48449000 17.7771 -9.11199 -15.2439 -9.77472 20.0039 31.8724 -14.8869 30.5182 15.5478 TIMING: 48449000 CPU: 50660.4, 0.00847604/step Wall: 50660.4, 0.00847604/step, 3.65176 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48449000 1892.9115 10431.9635 6884.5305 74.9212 -67600.8721 -715.6695 0.0000 0.0000 21939.4687 -27092.7462 310.0856 -49032.2149 -26928.0306 311.1299 -59.0521 -9.2970 311407.6145 17.7110 17.7763 PRESSURE: 48449500 127.156 -100.643 155.188 -100.643 345.499 256.319 155.188 256.319 188.225 GPRESSURE: 48449500 258.366 -172.771 16.2935 -129.654 395.008 307.864 196.133 180.284 38.0242 PRESSAVG: 48449500 13.8861 20.8089 28.9899 20.8089 18.7727 13.073 28.9899 13.073 12.0488 GPRESSAVG: 48449500 16.2743 22.2964 29.8342 18.0445 17.2517 14.3273 28.5782 13.0232 13.7908 TIMING: 48449500 CPU: 50664.7, 0.00846617/step Wall: 50664.7, 0.00846617/step, 3.64633 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48449500 1900.4366 10377.2769 6887.6762 74.9729 -67963.5480 -470.1039 0.0000 0.0000 21997.0640 -27196.2253 310.8996 -49193.2893 -27021.5390 310.8993 220.2931 230.4661 311421.2394 14.9025 15.7723 LDB: ============= START OF LOAD BALANCING ============== 50666.6 LDB: ============== END OF LOAD BALANCING =============== 50666.6 LDB: =============== DONE WITH MIGRATION ================ 50666.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50667 LDB: Largest compute 145 load 0.040869 is 13.6% of average load 0.299586 LDB: Average compute 0.010223 is 3.4% of average load 0.299586 LDB: TIME 50667 LOAD: AVG 0.299586 MAX 0.331227 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50667 LOAD: AVG 0.299586 MAX 0.331227 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50667 LOAD: AVG 0.299586 MAX 0.315358 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50667 LDB: =============== DONE WITH MIGRATION ================ 50667 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48450000 WRITING COORDINATES TO RESTART FILE AT STEP 48450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48450000 -426.542 244.176 8.16562 244.176 37.3307 8.03868 8.16562 8.03868 -87.2012 GPRESSURE: 48450000 -264.354 268.863 3.63634 256.49 15.9751 121.535 35.9859 -136.14 -157.917 PRESSAVG: 48450000 -33.9834 3.48995 -6.85092 3.48995 -34.9589 11.2088 -6.85092 11.2088 -15.0127 GPRESSAVG: 48450000 -35.2279 5.01018 -6.77292 3.07002 -33.5573 10.0546 -5.2747 9.00851 -16.7275 TIMING: 48450000 CPU: 50668.9, 0.00850608/step Wall: 50668.9, 0.00850608/step, 3.66234 hours remaining, 3881.628906 MB of memory 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 1854.4906 10443.6080 6924.7182 92.9088 -67763.8168 -587.5723 0.0000 0.0000 21836.7068 -27198.9567 308.6332 -49035.6635 -27048.3042 310.7338 -158.8043 -135.4320 311142.7493 -27.9850 -28.5043 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48450000 PRESSURE: 48450500 385.166 55.1222 108.851 55.1222 -163.934 -244.483 108.851 -244.483 604.595 GPRESSURE: 48450500 275.231 -130.828 81.7738 69.0677 -73.9345 -360.925 -151 32.0645 613.148 PRESSAVG: 48450500 52.4482 47.9247 1.93334 47.9247 -28.6333 -8.99754 1.93334 -8.99754 1.98851 GPRESSAVG: 48450500 52.1209 45.6314 3.04997 50.5334 -29.1978 -10.2 1.67584 -5.97422 1.3575 TIMING: 48450500 CPU: 50673.1, 0.00841682/step Wall: 50673.1, 0.00841682/step, 3.62274 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48450500 1822.5823 10406.7861 6886.0602 91.6874 -67827.4914 -509.6078 0.0000 0.0000 22054.1865 -27075.7966 311.7070 -49129.9831 -26906.4993 311.0658 275.2753 271.4813 309646.9482 8.6012 8.0935 PRESSURE: 48451000 -110.493 -298.394 429.97 -298.394 163.105 133.117 429.97 133.117 -425.63 GPRESSURE: 48451000 -61.1699 -119.917 424.002 -211.805 209.399 167.536 310.772 108.024 -396.87 PRESSAVG: 48451000 28.7547 18.1709 -9.99342 18.1709 -14.4403 -38.3361 -9.99342 -38.3361 6.06791 GPRESSAVG: 48451000 28.5361 18.9389 -9.98826 16.3011 -14.4923 -36.1266 -12.7653 -39.7099 6.64991 TIMING: 48451000 CPU: 50677.3, 0.00842169/step Wall: 50677.3, 0.00842169/step, 3.62367 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48451000 1841.6613 10353.3016 6926.8730 72.5281 -67991.4862 -612.4147 0.0000 0.0000 22131.9420 -27277.5952 312.8060 -49409.5372 -27105.0109 310.7739 -124.3393 -82.8800 309974.2752 6.7941 6.8979 LDB: ============= START OF LOAD BALANCING ============== 50680.2 LDB: ============== END OF LOAD BALANCING =============== 50680.2 LDB: =============== DONE WITH MIGRATION ================ 50680.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50680.5 LDB: Largest compute 2942 load 0.043549 is 14.5% of average load 0.301199 LDB: Average compute 0.010242 is 3.4% of average load 0.301199 LDB: TIME 50680.5 LOAD: AVG 0.301199 MAX 0.321201 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50680.5 LOAD: AVG 0.301199 MAX 0.321201 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50680.5 LOAD: AVG 0.301199 MAX 0.317642 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50680.5 LDB: =============== DONE WITH MIGRATION ================ 50680.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48451500 -447.272 -172.113 345.605 -172.113 285.275 0.6325 345.605 0.6325 257.139 GPRESSURE: 48451500 -283.134 -219.864 198.504 -275.92 285.346 176.482 523.208 -0.0954094 247.166 PRESSAVG: 48451500 24.2995 22.3592 75.9115 22.3592 -40.5368 9.53007 75.9115 9.53007 -1.1346 GPRESSAVG: 48451500 24.5825 21.7321 75.7006 23.8659 -40.6158 9.67834 77.1837 8.02633 -2.10817 TIMING: 48451500 CPU: 50681.6, 0.00844814/step Wall: 50681.6, 0.00844814/step, 3.63387 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48451500 1842.1139 10350.4197 6916.4308 77.1176 -67599.2335 -678.4581 0.0000 0.0000 22070.0087 -27021.6010 311.9306 -49091.6097 -26848.6390 310.6299 31.7140 83.1257 310989.2239 -5.7906 -6.0471 PRESSURE: 48452000 -26.9884 -7.46031 153.349 -7.46031 -103.503 -352.711 153.349 -352.711 56.8658 GPRESSURE: 48452000 59.6086 -42.8498 225.869 90.3694 -20.4846 -255.13 59.2249 -391.955 -50.4148 PRESSAVG: 48452000 19.0868 -26.2031 25.4721 -26.2031 21.7352 2.5338 25.4721 2.5338 18.69 GPRESSAVG: 48452000 20.8955 -25.1851 26.9816 -26.7442 22.0961 4.07726 24.1992 2.58493 17.909 TIMING: 48452000 CPU: 50685.8, 0.00840953/step Wall: 50685.8, 0.00840953/step, 3.6161 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48452000 1866.5526 10308.4285 6902.2863 90.7342 -67874.1949 -538.6005 0.0000 0.0000 22030.4438 -27214.3500 311.3714 -49244.7938 -27038.8844 310.9112 -24.5417 -3.7636 311494.7943 19.8373 20.3002 PRESSURE: 48452500 -102.513 -193.214 206.689 -193.214 148.186 129.056 206.689 129.056 444.723 GPRESSURE: 48452500 -220.639 -56.24 202.571 -218.957 379.943 17.1637 164.647 152.426 412.199 PRESSAVG: 48452500 -13.0075 11.7018 55.7433 11.7018 33.6689 -2.9748 55.7433 -2.9748 -19.4998 GPRESSAVG: 48452500 -11.943 12.8188 55.922 12.5002 31.6899 -3.60256 54.4315 -2.05929 -18.2571 TIMING: 48452500 CPU: 50690, 0.00842227/step Wall: 50690, 0.00842227/step, 3.6204 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48452500 1841.5017 10271.9615 6841.3003 93.5153 -67943.3080 -464.5064 0.0000 0.0000 22080.1097 -27279.4258 312.0734 -49359.5355 -27105.6722 310.0694 163.4652 190.5012 309682.5072 0.3872 0.4966 LDB: ============= START OF LOAD BALANCING ============== 50693.6 LDB: ============== END OF LOAD BALANCING =============== 50693.6 LDB: =============== DONE WITH MIGRATION ================ 50693.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50694 LDB: Largest compute 89 load 0.038630 is 12.9% of average load 0.299994 LDB: Average compute 0.010222 is 3.4% of average load 0.299994 LDB: TIME 50694 LOAD: AVG 0.299994 MAX 0.321435 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50694 LOAD: AVG 0.299994 MAX 0.321435 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50694 LOAD: AVG 0.299994 MAX 0.316027 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50694 LDB: =============== DONE WITH MIGRATION ================ 50694 Info: useSync: 1 useProxySync: 0 PRESSURE: 48453000 482.025 -219.04 354.068 -219.04 -9.50673 492.683 354.068 492.683 1014.96 GPRESSURE: 48453000 311.837 -185.691 252.076 -117.815 170.673 553.606 551.581 508.494 1019.3 PRESSAVG: 48453000 26.8075 8.73996 19.3328 8.73996 -35.4087 -3.8298 19.3328 -3.8298 23.2863 GPRESSAVG: 48453000 29.1771 9.49685 16.4369 5.76615 -34.8365 -5.60466 20.7558 -5.77457 23.7164 TIMING: 48453000 CPU: 50694.2, 0.00844174/step Wall: 50694.2, 0.00844174/step, 3.6276 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48453000 1819.6203 10202.1972 6863.3488 86.4802 -67855.3291 -480.2697 0.0000 0.0000 21944.5442 -27419.4081 310.1573 -49363.9524 -27244.5826 310.3592 495.8255 500.6043 310687.0095 4.8950 6.0190 PRESSURE: 48453500 -123.28 -219.526 -70.5687 -219.526 -369.265 -148.41 -70.5687 -148.41 -418.205 GPRESSURE: 48453500 -102.183 -200.687 -35.7463 -165.557 -294.918 -169.517 127.307 -166.422 -463.753 PRESSAVG: 48453500 55.3413 52.2131 42.3052 52.2131 -38.3247 -35.8754 42.3052 -35.8754 35.2748 GPRESSAVG: 48453500 56.881 52.9979 44.1591 51.7474 -38.5537 -36.0594 43.3475 -35.4736 33.9833 TIMING: 48453500 CPU: 50698.4, 0.00844825/step Wall: 50698.4, 0.00844825/step, 3.62923 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48453500 1889.8633 10345.4724 6890.9420 71.1773 -67633.3171 -637.2523 0.0000 0.0000 21923.0465 -27150.0679 309.8535 -49073.1144 -26981.4551 309.9229 -303.5835 -286.9514 312623.5184 17.4305 17.4369 PRESSURE: 48454000 -66.3968 130.938 -43.8492 130.938 331.549 93.0792 -43.8492 93.0792 113.643 GPRESSURE: 48454000 -63.5495 90.8651 -25.6941 95.7292 428.074 185.647 186.457 52.7319 48.93 PRESSAVG: 48454000 -11.9152 51.5213 41.3681 51.5213 21.2602 -13.4751 41.3681 -13.4751 -14.5042 GPRESSAVG: 48454000 -13.0385 51.6865 41.7363 49.2143 20.0412 -12.793 41.6031 -11.7962 -13.6553 TIMING: 48454000 CPU: 50702.7, 0.00843619/step Wall: 50702.7, 0.00843619/step, 3.62287 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48454000 1873.2047 10416.5421 6866.2258 82.3930 -67691.0847 -605.9992 0.0000 0.0000 22091.5428 -26967.1756 312.2350 -49058.7183 -26794.7260 311.5231 126.2650 137.8181 312104.1201 -1.7198 -2.2175 LDB: ============= START OF LOAD BALANCING ============== 50707.2 LDB: ============== END OF LOAD BALANCING =============== 50707.2 LDB: =============== DONE WITH MIGRATION ================ 50707.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50707.5 LDB: Largest compute 1260 load 0.041848 is 13.9% of average load 0.301041 LDB: Average compute 0.010242 is 3.4% of average load 0.301041 LDB: TIME 50707.5 LOAD: AVG 0.301041 MAX 0.325459 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.63 MB LDB: TIME 50707.5 LOAD: AVG 0.301041 MAX 0.325459 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: TIME 50707.5 LOAD: AVG 0.301041 MAX 0.317214 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.63 MB LDB: ============== END OF LOAD BALANCING =============== 50707.5 LDB: =============== DONE WITH MIGRATION ================ 50707.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48454500 -123.24 31.713 171.204 31.713 -772.216 -200.257 171.204 -200.257 -527.296 GPRESSURE: 48454500 -131.843 -145.109 49.1504 18.8395 -782.627 -281.205 215.893 -92.3488 -477.39 PRESSAVG: 48454500 -14.4163 46.569 3.24513 46.569 116.571 9.40977 3.24513 9.40977 42.5491 GPRESSAVG: 48454500 -14.4392 47.7918 4.18729 48.9249 116.991 9.63985 3.54921 8.77498 40.8868 TIMING: 48454500 CPU: 50706.9, 0.00850883/step Wall: 50706.9, 0.00850883/step, 3.65289 hours remaining, 3881.628906 MB of memory in use. ENERGY: 48454500 1879.2432 10274.5067 6897.8195 77.1684 -67636.3979 -672.7498 0.0000 0.0000 22228.8083 -26951.6014 314.1750 -49180.4097 -26775.2560 311.7704 -474.2507 -463.9531 311984.1710 48.2347 47.8128 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 911.787 -314.436 -95.2894 -314.436 131.194 -401.208 -95.2894 -401.208 860.242 GPRESSURE: 48455000 782.211 -236.375 10.9655 -163.619 210.311 -159.502 -150.815 -614.869 962.436 PRESSAVG: 48455000 -31.988 77.1835 17.7158 77.1835 -16.0515 12.5089 17.7158 12.5089 6.64082 GPRESSAVG: 48455000 -30.5238 75.9505 18.1662 78.3205 -17.7033 12.535 16.3644 10.6351 6.16563 TIMING: 48455000 CPU: 50711.1, 0.00845478/step Wall: 50711.1, 0.00845478/step, 3.62851 hours remaining, 3881.757812 MB of memory 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 1819.6528 10445.8674 6910.4451 88.3979 -68039.9078 -412.3337 0.0000 0.0000 21880.9011 -27306.9771 309.2578 -49187.8782 -27144.8472 311.0749 634.4077 651.6527 312324.2411 -13.7995 -14.0205 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48455000 PRESSURE: 48455500 -514.756 -246.585 303.524 -246.585 217.817 -305.026 303.524 -305.026 -307.453 GPRESSURE: 48455500 -477.449 -400.17 373.927 -75.5308 319.507 -225.127 213.176 -224.315 -387.126 PRESSAVG: 48455500 -16.855 48.8325 -27.5968 48.8325 38.775 -16.6381 -27.5968 -16.6381 -0.87308 GPRESSAVG: 48455500 -17.9434 47.7515 -29.2368 48.7262 40.9276 -16.943 -26.8721 -15.4537 0.322824 TIMING: 48455500 CPU: 50715.4, 0.00844579/step Wall: 50715.4, 0.00844579/step, 3.62348 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48455500 1880.8082 10294.4743 6875.2791 76.9092 -67643.4670 -746.5250 0.0000 0.0000 22044.7623 -27217.7588 311.5738 -49262.5210 -27046.0638 310.5567 -201.4642 -181.6891 311408.8337 7.0156 7.7690 LDB: ============= START OF LOAD BALANCING ============== 50720.7 LDB: ============== END OF LOAD BALANCING =============== 50720.7 LDB: =============== DONE WITH MIGRATION ================ 50720.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50721 LDB: Largest compute 89 load 0.044468 is 14.8% of average load 0.299758 LDB: Average compute 0.010259 is 3.4% of average load 0.299758 LDB: TIME 50721 LOAD: AVG 0.299758 MAX 0.320783 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 50721.1 LOAD: AVG 0.299758 MAX 0.320783 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 50721.1 LOAD: AVG 0.299758 MAX 0.315691 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 50721.1 LDB: =============== DONE WITH MIGRATION ================ 50721.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48456000 106.622 384.487 -73.1181 384.487 -218.991 -166.664 -73.1181 -166.664 450.865 GPRESSURE: 48456000 115.471 334.783 -15.4041 406.643 -189.684 67.3692 -113.432 -77.8307 420.518 PRESSAVG: 48456000 26.7979 26.5144 -49.0963 26.5144 -53.9482 45.8589 -49.0963 45.8589 23.5848 GPRESSAVG: 48456000 29.072 27.8589 -47.3424 26.5783 -55.6368 46.8989 -49.5848 42.4676 22.0762 TIMING: 48456000 CPU: 50719.6, 0.00848302/step Wall: 50719.6, 0.00848302/step, 3.63827 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48456000 1870.3474 10417.1423 6886.2215 78.8599 -67775.9503 -636.9221 0.0000 0.0000 22021.6689 -27138.6324 311.2474 -49160.3013 -26964.0530 310.5772 112.8323 115.4351 311437.7570 -1.1885 -1.4962 PRESSURE: 48456500 310.469 307.847 -327.323 307.847 58.7595 -22.0734 -327.323 -22.0734 133.634 GPRESSURE: 48456500 361.304 351.668 -288.47 210.474 -79.1092 -72.1567 -194.494 -33.8227 329.646 PRESSAVG: 48456500 -48.7416 -8.53087 6.69245 -8.53087 58.0668 -7.57897 6.69245 -7.57897 2.74032 GPRESSAVG: 48456500 -49.4534 -8.58861 8.47227 -9.06113 57.7179 -7.86782 9.00584 -5.8129 2.56469 TIMING: 48456500 CPU: 50723.8, 0.00847407/step Wall: 50723.8, 0.00847408/step, 3.63326 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48456500 1887.1842 10369.4607 6850.6816 73.5582 -67936.0757 -501.4338 0.0000 0.0000 21852.6513 -27403.9736 308.8586 -49256.6249 -27233.4917 309.8162 167.6208 203.9467 310665.6431 4.0218 3.6097 PRESSURE: 48457000 102.946 -337.786 -73.4724 -337.786 -184.158 -70.0863 -73.4724 -70.0863 282.774 GPRESSURE: 48457000 44.6563 -270.105 -97.5784 -242.113 -130.244 -12.7953 173.951 -68.6901 326.696 PRESSAVG: 48457000 -81.7906 -31.0341 4.97509 -31.0341 30.425 11.9656 4.97509 11.9656 11.2593 GPRESSAVG: 48457000 -82.3715 -30.0311 2.17523 -30.5249 31.9177 11.786 5.15925 10.5098 11.6059 TIMING: 48457000 CPU: 50728.1, 0.00846044/step Wall: 50728.1, 0.00846044/step, 3.62624 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48457000 1836.8009 10360.5377 6884.2585 87.7802 -67920.1111 -612.7140 0.0000 0.0000 21899.8955 -27463.5523 309.5263 -49363.4478 -27291.8493 309.6803 67.1877 80.3692 310759.7486 -13.3688 -12.9493 PRESSURE: 48457500 -785.2 -91.5087 -488.496 -91.5087 47.4349 369.64 -488.496 369.64 686.059 GPRESSURE: 48457500 -760.284 -24.3428 -442.988 58.6075 199.254 519.382 -190.081 353.937 593.196 PRESSAVG: 48457500 31.3407 0.988811 -18.2924 0.988811 3.87065 13.1897 -18.2924 13.1897 -21.257 GPRESSAVG: 48457500 30.4099 -1.48604 -17.5133 0.749208 4.89886 13.6854 -16.5248 13.615 -21.3972 TIMING: 48457500 CPU: 50732.3, 0.00849626/step Wall: 50732.3, 0.00849626/step, 3.64041 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48457500 1872.9447 10456.5433 6906.8369 80.9205 -67922.6674 -716.2806 0.0000 0.0000 22153.4086 -27168.2941 313.1094 -49321.7027 -26998.3698 310.6313 -17.2354 10.7223 311233.5113 4.6514 4.6372 LDB: ============= START OF LOAD BALANCING ============== 50734.3 LDB: ============== END OF LOAD BALANCING =============== 50734.3 LDB: =============== DONE WITH MIGRATION ================ 50734.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50734.6 LDB: Largest compute 130 load 0.042696 is 14.2% of average load 0.300399 LDB: Average compute 0.010243 is 3.4% of average load 0.300399 LDB: TIME 50734.6 LOAD: AVG 0.300399 MAX 0.327307 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 50734.6 LOAD: AVG 0.300399 MAX 0.327307 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 50734.6 LOAD: AVG 0.300399 MAX 0.316902 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 50734.6 LDB: =============== DONE WITH MIGRATION ================ 50734.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48458000 -159.268 312.138 316.21 312.138 323.162 -41.5576 316.21 -41.5576 -417.692 GPRESSURE: 48458000 -169.552 194.756 347.799 122.568 367.613 -167.024 320.311 232.376 -436.184 PRESSAVG: 48458000 6.38845 28.5062 36.9292 28.5062 17.5494 -11.0559 36.9292 -11.0559 -7.96903 GPRESSAVG: 48458000 7.93029 28.5502 35.4076 26.2795 17.1003 -9.85816 37.0293 -10.9713 -9.67672 TIMING: 48458000 CPU: 50736.6, 0.00848852/step Wall: 50736.6, 0.00848852/step, 3.63591 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48458000 1882.0500 10348.1167 6924.4969 78.7084 -67789.8928 -707.9677 0.0000 0.0000 22013.2039 -27251.2845 311.1278 -49264.4884 -27081.3518 310.2349 -84.5989 -79.3742 311483.6339 5.3229 5.1179 PRESSURE: 48458500 175.495 -31.4575 -178.151 -31.4575 -257.441 -187.204 -178.151 -187.204 843.182 GPRESSURE: 48458500 285.738 -149.882 -101.824 -133.091 -150.324 -198.801 3.87978 -22.3204 654.18 PRESSAVG: 48458500 -58.1123 -26.4973 -10.1418 -26.4973 46.6209 29.2745 -10.1418 29.2745 22.1352 GPRESSAVG: 48458500 -57.5326 -24.4847 -8.01434 -26.7298 46.4499 27.8313 -9.76988 29.0017 21.244 TIMING: 48458500 CPU: 50740.8, 0.00845173/step Wall: 50740.8, 0.00845174/step, 3.61899 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48458500 1864.6459 10454.7239 6888.7031 86.3060 -68010.3330 -484.5910 0.0000 0.0000 21965.9583 -27234.5869 310.4600 -49200.5452 -27053.9928 310.4124 253.7455 263.1981 310640.6934 3.5479 3.3871 PRESSURE: 48459000 367.306 8.19769 -455.229 8.19769 79.194 170.814 -455.229 170.814 431.939 GPRESSURE: 48459000 541.115 5.87466 -432.692 -6.68787 26.1794 226.572 -171.17 196.578 406.114 PRESSAVG: 48459000 15.5028 -38.5328 1.71788 -38.5328 21.6148 -71.9645 1.71788 -71.9645 5.94836 GPRESSAVG: 48459000 16.8964 -39.4334 1.54885 -38.411 22.7072 -71.405 2.90283 -72.2881 5.47737 TIMING: 48459000 CPU: 50745, 0.00849652/step Wall: 50745, 0.00849652/step, 3.63698 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48459000 1851.0599 10464.1186 6861.8110 77.1868 -67809.5061 -521.7791 0.0000 0.0000 22180.1162 -26896.9928 313.4868 -49077.1089 -26728.3776 312.0882 292.8128 324.4695 310650.9835 14.3553 15.0270 LDB: ============= START OF LOAD BALANCING ============== 50747.8 LDB: ============== END OF LOAD BALANCING =============== 50747.8 LDB: =============== DONE WITH MIGRATION ================ 50747.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50748.2 LDB: Largest compute 2961 load 0.042795 is 14.2% of average load 0.300604 LDB: Average compute 0.010243 is 3.4% of average load 0.300604 LDB: TIME 50748.2 LOAD: AVG 0.300604 MAX 0.325567 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 50748.2 LOAD: AVG 0.300604 MAX 0.325567 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 50748.2 LOAD: AVG 0.300604 MAX 0.316566 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 50748.2 LDB: =============== DONE WITH MIGRATION ================ 50748.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48459500 958.641 552.904 366.603 552.904 -460.746 20.0711 366.603 20.0711 -297.084 GPRESSURE: 48459500 875.07 654.812 371.668 408.309 -346.742 140.068 402.845 35.2872 -306.883 PRESSAVG: 48459500 48.3845 -30.8948 85.6805 -30.8948 -18.5678 -31.2115 85.6805 -31.2115 -9.72206 GPRESSAVG: 48459500 47.0124 -33.4755 86.3188 -31.4721 -17.2904 -31.9303 84.828 -31.955 -9.72342 TIMING: 48459500 CPU: 50749.3, 0.00851607/step Wall: 50749.3, 0.00851606/step, 3.64417 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48459500 1848.1666 10359.6771 6871.5791 79.1600 -67804.8741 -555.3196 0.0000 0.0000 21940.4357 -27261.1751 310.0993 -49201.6108 -27085.3391 311.4057 66.9368 73.8150 311024.6641 6.6982 6.6662 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 478.719 -445.493 -61.4192 -445.493 -420.987 176.191 -61.4192 176.191 -336.602 GPRESSURE: 48460000 402.821 -221.756 32.8117 -284.502 -398.648 270.886 -63.2533 -62.1237 -273.428 PRESSAVG: 48460000 6.40515 12.7725 19.8623 12.7725 -2.4081 26.8538 19.8623 26.8538 15.8696 GPRESSAVG: 48460000 8.1875 12.563 18.4953 14.2923 -2.05144 28.7936 21.0937 24.8259 13.5188 TIMING: 48460000 CPU: 50753.6, 0.00870153/step Wall: 50753.6, 0.00870154/step, 3.72232 hours remaining, 3881.757812 MB of memory 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 1847.0150 10356.9812 6832.6875 71.2613 -67817.6180 -646.6238 0.0000 0.0000 22190.3281 -27165.9687 313.6312 -49356.2969 -26996.9570 310.8961 -92.9565 -89.7518 311696.3249 6.6222 6.5516 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48460000 PRESSURE: 48460500 -318.272 -504.243 -28.6309 -504.243 -36.527 43.8845 -28.6309 43.8845 -68.1981 GPRESSURE: 48460500 -246.368 -416.285 58.9772 -351.546 -33.6652 -44.6909 -34.9895 59.7555 -40.5299 PRESSAVG: 48460500 -55.6281 -73.6626 36.9357 -73.6626 10.6794 -12.5411 36.9357 -12.5411 9.60491 GPRESSAVG: 48460500 -54.2351 -71.0718 37.202 -73.1335 10.6187 -13.8688 36.7602 -11.207 9.96748 TIMING: 48460500 CPU: 50757.9, 0.00850341/step Wall: 50757.9, 0.00850341/step, 3.63639 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48460500 1912.1449 10363.3316 6889.7116 82.7344 -67543.3968 -789.1738 0.0000 0.0000 21882.9964 -27201.6516 309.2874 -49084.6480 -27032.4259 310.4897 -140.9991 -106.8545 311473.9669 -11.7813 -11.2163 LDB: ============= START OF LOAD BALANCING ============== 50761.6 LDB: ============== END OF LOAD BALANCING =============== 50761.6 LDB: =============== DONE WITH MIGRATION ================ 50761.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50761.9 LDB: Largest compute 1260 load 0.044160 is 14.7% of average load 0.300614 LDB: Average compute 0.010251 is 3.4% of average load 0.300614 LDB: TIME 50761.9 LOAD: AVG 0.300614 MAX 0.32646 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 50761.9 LOAD: AVG 0.300614 MAX 0.32646 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 50761.9 LOAD: AVG 0.300614 MAX 0.316319 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 50761.9 LDB: =============== DONE WITH MIGRATION ================ 50761.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48461000 -306.979 21.7228 -67.7593 21.7228 403.198 -139.725 -67.7593 -139.725 519.728 GPRESSURE: 48461000 -201.102 -8.49271 -67.6747 -119.175 350.031 -132.394 -94.6278 -262.971 548.284 PRESSAVG: 48461000 82.6096 -19.7529 59.18 -19.7529 -66.8722 43.3073 59.18 43.3073 8.67474 GPRESSAVG: 48461000 82.2661 -21.0183 61.6063 -20.5534 -65.735 42.303 58.4296 42.5628 9.2961 TIMING: 48461000 CPU: 50762.2, 0.00852443/step Wall: 50762.2, 0.00852442/step, 3.64419 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48461000 1794.5428 10405.2437 6816.6916 80.5070 -67765.4606 -758.9693 0.0000 0.0000 22003.2564 -27424.1886 310.9872 -49427.4450 -27254.6195 310.2793 205.3156 232.4043 310592.1843 8.1374 8.6091 PRESSURE: 48461500 463.359 -169.51 211.148 -169.51 146.026 -168.045 211.148 -168.045 464.252 GPRESSURE: 48461500 267.904 37.0688 -75.88 -51.0094 228.068 -215.83 -22.6826 -167.207 581.037 PRESSAVG: 48461500 44.2364 13.2447 63.7809 13.2447 -44.8576 -68.246 63.7809 -68.246 -5.05365 GPRESSAVG: 48461500 44.5257 13.3111 63.6958 12.3645 -46.8451 -68.2529 63.5281 -65.9493 -4.17404 TIMING: 48461500 CPU: 50766.4, 0.00849813/step Wall: 50766.4, 0.00849813/step, 3.63177 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48461500 1845.2070 10259.8974 6935.2172 79.9389 -67898.3546 -491.0444 0.0000 0.0000 22012.1143 -27257.0243 311.1124 -49269.1386 -27088.2716 309.7962 357.8789 359.0029 310529.7486 -1.8916 -2.1645 PRESSURE: 48462000 -859.417 -233.921 -250.701 -233.921 20.7094 20.3576 -250.701 20.3576 -677.424 GPRESSURE: 48462000 -773.714 -302.637 -64.9567 -153.442 -64.8402 -15.2172 -364.1 167.242 -634.329 PRESSAVG: 48462000 53.4564 -22.4935 18.2129 -22.4935 -43.3016 -34.6343 18.2129 -34.6343 1.47326 GPRESSAVG: 48462000 54.422 -21.6857 18.7461 -24.9428 -42.7868 -34.6782 22.464 -34.7959 1.66412 TIMING: 48462000 CPU: 50770.6, 0.0084298/step Wall: 50770.6, 0.0084298/step, 3.6014 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48462000 1873.8416 10330.4439 6870.7767 82.9922 -67474.7947 -674.4235 0.0000 0.0000 21876.6997 -27114.4641 309.1984 -48991.1638 -26940.8589 310.3092 -505.3773 -490.9610 311776.8985 3.8760 4.4331 LDB: ============= START OF LOAD BALANCING ============== 50775.1 LDB: ============== END OF LOAD BALANCING =============== 50775.1 LDB: =============== DONE WITH MIGRATION ================ 50775.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50775.5 LDB: Largest compute 1194 load 0.042744 is 14.2% of average load 0.300529 LDB: Average compute 0.010232 is 3.4% of average load 0.300529 LDB: TIME 50775.5 LOAD: AVG 0.300529 MAX 0.326868 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 50775.5 LOAD: AVG 0.300529 MAX 0.326868 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 50775.5 LOAD: AVG 0.300529 MAX 0.316972 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 50775.5 LDB: =============== DONE WITH MIGRATION ================ 50775.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48462500 434.23 -29.1649 -186.699 -29.1649 -158.868 -187.644 -186.699 -187.644 671.963 GPRESSURE: 48462500 342.704 -6.49932 -217.97 60.014 93.3476 -228.007 -224.665 -202.98 559.461 PRESSAVG: 48462500 36.3684 -28.2925 -14.7484 -28.2925 7.36651 11.2188 -14.7484 11.2188 6.441 GPRESSAVG: 48462500 37.1138 -26.107 -14.4409 -27.0206 6.95414 12.5373 -15.3951 11.6847 6.62586 TIMING: 48462500 CPU: 50774.9, 0.0084799/step Wall: 50774.9, 0.0084799/step, 3.62162 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48462500 1863.3304 10329.2531 6907.5448 75.0201 -67508.7717 -752.7112 0.0000 0.0000 21825.1433 -27261.1912 308.4698 -49086.3345 -27086.0946 310.3268 315.7749 331.8376 312178.0921 16.7253 16.8979 PRESSURE: 48463000 270.941 -138.533 206.73 -138.533 460.857 -42.0419 206.73 -42.0419 297.742 GPRESSURE: 48463000 321.545 -140.294 213.804 -212.807 446.684 -114.345 360.602 -225.291 365.721 PRESSAVG: 48463000 62.1065 -15.5214 -37.2043 -15.5214 3.97152 -79.8379 -37.2043 -79.8379 -7.78938 GPRESSAVG: 48463000 62.6148 -18.6289 -37.5375 -16.1981 5.2838 -79.9193 -36.7962 -80.9349 -7.23431 TIMING: 48463000 CPU: 50779.1, 0.00850227/step Wall: 50779.1, 0.00850227/step, 3.63 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48463000 1896.7441 10383.6929 6877.9017 93.0007 -67656.0516 -662.1056 0.0000 0.0000 21903.4029 -27163.4150 309.5759 -49066.8178 -27007.6341 309.9753 343.1803 377.9835 311362.1975 19.4296 20.2214 PRESSURE: 48463500 271.254 313.083 -492.391 313.083 112.671 32.3087 -492.391 32.3087 119.546 GPRESSURE: 48463500 244.991 332.259 -456.154 379.409 78.6384 89.8809 -431.586 57.9941 177.935 PRESSAVG: 48463500 8.52351 -68.0858 16.3017 -68.0858 -21.6743 -70.8312 16.3017 -70.8312 -34.3197 GPRESSAVG: 48463500 9.75223 -68.7315 16.6832 -67.1702 -22.0713 -74.375 14.9891 -66.8884 -32.6768 TIMING: 48463500 CPU: 50783.3, 0.00845261/step Wall: 50783.3, 0.00845261/step, 3.60762 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48463500 1860.4597 10212.6608 6899.1961 87.2852 -67727.7384 -685.4509 0.0000 0.0000 21864.4583 -27489.1291 309.0254 -49353.5874 -27325.0129 309.6855 167.8236 167.1880 310143.6772 -15.8235 -14.9986 LDB: ============= START OF LOAD BALANCING ============== 50788.7 LDB: ============== END OF LOAD BALANCING =============== 50788.7 LDB: =============== DONE WITH MIGRATION ================ 50788.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50789 LDB: Largest compute 1194 load 0.045162 is 15.1% of average load 0.299782 LDB: Average compute 0.010249 is 3.4% of average load 0.299782 LDB: TIME 50789 LOAD: AVG 0.299782 MAX 0.324067 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 50789 LOAD: AVG 0.299782 MAX 0.324067 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 50789 LOAD: AVG 0.299782 MAX 0.316139 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 50789 LDB: =============== DONE WITH MIGRATION ================ 50789 Info: useSync: 1 useProxySync: 0 PRESSURE: 48464000 -240.127 18.4646 -158.283 18.4646 -222.448 251.594 -158.283 251.594 -235.569 GPRESSURE: 48464000 -165.472 13.6488 -97.8731 154.989 -326.397 235.951 -21.9189 15.6916 -154.167 PRESSAVG: 48464000 68.8804 54.0493 7.86309 54.0493 -80.1334 -62.2339 7.86309 -62.2339 7.3111 GPRESSAVG: 48464000 68.7475 52.0371 8.34684 56.4999 -83.8369 -58.8869 7.72603 -63.5251 6.69039 TIMING: 48464000 CPU: 50787.6, 0.00845327/step Wall: 50787.6, 0.00845327/step, 3.60673 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48464000 1896.0151 10277.5715 6893.0134 86.8853 -67995.8492 -579.8872 0.0000 0.0000 22009.8415 -27412.4096 311.0802 -49422.2511 -27250.8170 308.6160 -232.7145 -215.3456 311110.4468 -1.3140 -2.7997 PRESSURE: 48464500 571.355 -239.936 169.099 -239.936 -522.736 70.8352 169.099 70.8352 -938.705 GPRESSURE: 48464500 353.864 -482.314 181.862 -311.054 -366.924 95.4903 303.825 -12.4169 -903.638 PRESSAVG: 48464500 -13.6761 -3.13157 62.0404 -3.13157 16.8812 -51.195 62.0404 -51.195 -0.746452 GPRESSAVG: 48464500 -13.9247 -4.49091 61.1116 -4.12135 16.7646 -51.3953 61.9177 -50.9076 -1.17481 TIMING: 48464500 CPU: 50791.8, 0.00844849/step Wall: 50791.8, 0.00844849/step, 3.60352 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48464500 1885.6735 10282.2539 6849.0571 79.4515 -67473.2307 -694.1168 0.0000 0.0000 21850.6498 -27220.2616 308.8303 -49070.9115 -27054.9064 310.5617 -296.6954 -305.5660 311520.3607 0.8195 0.5550 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 98.9042 64.5465 10.7187 64.5465 172.71 -189.545 10.7187 -189.545 334.749 GPRESSURE: 48465000 182.798 -168.105 -2.88175 160.91 286.674 -242.338 -127.734 -180.115 201.474 PRESSAVG: 48465000 -36.3849 -9.78008 60.9561 -9.78008 -17.6882 -63.1508 60.9561 -63.1508 -3.40617 GPRESSAVG: 48465000 -36.2952 -7.37822 61.1458 -12.3116 -18.1144 -63.1588 60.0273 -61.8351 -4.51921 TIMING: 48465000 CPU: 50796, 0.00846745/step Wall: 50796, 0.00846744/step, 3.61042 hours remaining, 3881.757812 MB of memory 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 1848.5296 10312.7693 6834.6790 79.3859 -67700.2846 -694.4660 0.0000 0.0000 22146.4347 -27172.9522 313.0108 -49319.3868 -27004.2430 310.0524 202.1212 223.6484 311077.0478 -19.1597 -19.6429 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48465000 PRESSURE: 48465500 595.044 199.478 -82.0176 199.478 867.642 -3.60553 -82.0176 -3.60553 -353.759 GPRESSURE: 48465500 545.222 111.802 -7.45872 272.641 874.864 100.534 -3.921 -7.31999 -241.589 PRESSAVG: 48465500 41.8964 -14.0706 30.6817 -14.0706 15.6427 -22.7456 30.6817 -22.7456 -29.307 GPRESSAVG: 48465500 41.5588 -16.4313 30.0887 -11.5622 14.9 -21.5793 32.4418 -24.5899 -28.7826 TIMING: 48465500 CPU: 50800.2, 0.00844874/step Wall: 50800.2, 0.00844874/step, 3.60128 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48465500 1890.3832 10422.1087 6853.6219 76.2127 -67568.3085 -568.5677 0.0000 0.0000 22032.0929 -26862.4568 311.3947 -48894.5497 -26703.0802 311.2381 369.6423 392.8324 310546.9403 9.4107 9.2254 LDB: ============= START OF LOAD BALANCING ============== 50802.2 LDB: ============== END OF LOAD BALANCING =============== 50802.2 LDB: =============== DONE WITH MIGRATION ================ 50802.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50802.6 LDB: Largest compute 1194 load 0.046483 is 15.5% of average load 0.299853 LDB: Average compute 0.010225 is 3.4% of average load 0.299853 LDB: TIME 50802.6 LOAD: AVG 0.299853 MAX 0.325038 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 50802.6 LOAD: AVG 0.299853 MAX 0.325038 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 50802.6 LOAD: AVG 0.299853 MAX 0.316148 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 50802.6 LDB: =============== DONE WITH MIGRATION ================ 50802.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48466000 -871.994 75.17 -30.1131 75.17 -155.553 44.54 -30.1131 44.54 222.646 GPRESSURE: 48466000 -773.111 -60.5113 -118.705 67.5708 -69.387 153.727 233.103 -61.8496 126.021 PRESSAVG: 48466000 24.2058 -80.7979 24.8471 -80.7979 23.9271 -45.3494 24.8471 -45.3494 0.129311 GPRESSAVG: 48466000 25.4298 -82.1685 24.4415 -81.1334 24.4071 -45.3334 26.7058 -43.1971 -0.0136422 TIMING: 48466000 CPU: 50804.5, 0.008455/step Wall: 50804.5, 0.008455/step, 3.60277 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48466000 1851.2515 10305.4020 6857.6984 80.3916 -67714.6872 -757.3803 0.0000 0.0000 22079.2515 -27298.0725 312.0613 -49377.3241 -27129.0639 310.9041 -268.3004 -238.8256 311316.0926 16.0874 16.6077 PRESSURE: 48466500 100.663 54.3634 140.217 54.3634 -202.358 4.62122 140.217 4.62122 -674.67 GPRESSURE: 48466500 -45.8679 -50.5755 -26.9882 40.9775 -53.6736 95.8652 367.493 66.0664 -591.483 PRESSAVG: 48466500 25.5953 -82.7993 -13.0441 -82.7993 41.394 -68.0096 -13.0441 -68.0096 37.5476 GPRESSAVG: 48466500 24.7464 -81.2825 -12.1845 -85.4151 41.483 -68.1844 -13.9964 -67.4036 36.7905 TIMING: 48466500 CPU: 50808.7, 0.00847564/step Wall: 50808.7, 0.00847564/step, 3.61039 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48466500 1817.1887 10340.2464 6821.8369 79.0416 -67584.5039 -739.8059 0.0000 0.0000 21969.3862 -27296.6099 310.5084 -49265.9961 -27132.9960 309.5851 -258.7886 -230.3415 310777.1479 34.8457 34.3399 PRESSURE: 48467000 271.681 133.708 158.864 133.708 -492.832 -241.108 158.864 -241.108 257.725 GPRESSURE: 48467000 307.127 162.754 222.608 7.12914 -565.271 -207.691 246.903 -0.532753 247.223 PRESSAVG: 48467000 -1.56945 -30.3218 18.7721 -30.3218 -39.9741 2.4494 18.7721 2.4494 -1.47517 GPRESSAVG: 48467000 -0.113207 -31.4489 18.4284 -27.7812 -41.2876 2.86075 19.4956 2.3498 -2.41186 TIMING: 48467000 CPU: 50812.9, 0.00846369/step Wall: 50812.9, 0.00846369/step, 3.60412 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48467000 1898.3711 10374.6677 6876.8540 91.3972 -67645.2741 -749.0497 0.0000 0.0000 21909.9426 -27243.0911 309.6683 -49153.0338 -27062.9846 309.8896 12.1914 -3.6403 310353.4390 -14.3396 -14.6042 LDB: ============= START OF LOAD BALANCING ============== 50815.8 LDB: ============== END OF LOAD BALANCING =============== 50815.8 LDB: =============== DONE WITH MIGRATION ================ 50815.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50816.1 LDB: Largest compute 3236 load 0.043479 is 14.5% of average load 0.299867 LDB: Average compute 0.010248 is 3.4% of average load 0.299867 LDB: TIME 50816.1 LOAD: AVG 0.299867 MAX 0.325574 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 50816.1 LOAD: AVG 0.299867 MAX 0.325574 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 50816.1 LOAD: AVG 0.299867 MAX 0.31636 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 50816.1 LDB: =============== DONE WITH MIGRATION ================ 50816.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48467500 -153.7 383.894 115.159 383.894 -663.809 -198.153 115.159 -198.153 566.773 GPRESSURE: 48467500 -278.412 363.932 -65.0542 297.088 -582.618 -149.543 -181.702 -223.8 596.554 PRESSAVG: 48467500 32.5663 -32.5976 0.0939265 -32.5976 -33.7775 48.6357 0.0939265 48.6357 -2.97927 GPRESSAVG: 48467500 31.3498 -33.2772 -0.467546 -32.8044 -34.5573 49.3085 1.95539 47.8501 -2.11631 TIMING: 48467500 CPU: 50817.2, 0.00847017/step Wall: 50817.2, 0.00847017/step, 3.6057 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48467500 1818.7734 10368.7664 6902.2027 77.3165 -67790.9684 -597.9822 0.0000 0.0000 21869.8352 -27352.0565 309.1014 -49221.8917 -27178.5619 309.8686 -83.5786 -88.1591 311608.2745 -1.3968 -1.7746 PRESSURE: 48468000 470.491 -317.272 274.811 -317.272 100.936 -117.616 274.811 -117.616 14.2835 GPRESSURE: 48468000 454.315 -419.726 241.066 -339.282 127.845 -45.2346 165.437 -10.9905 71.4725 PRESSAVG: 48468000 26.6622 -24.3134 -26.2132 -24.3134 -48.7519 -35.7527 -26.2132 -35.7527 19.8762 GPRESSAVG: 48468000 25.9487 -23.8289 -24.7089 -23.7896 -48.7305 -34.7714 -26.522 -37.247 18.6538 TIMING: 48468000 CPU: 50821.4, 0.00846245/step Wall: 50821.4, 0.00846245/step, 3.60124 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48468000 1856.5658 10407.8924 6891.8566 88.4164 -67720.6885 -592.0488 0.0000 0.0000 22103.3116 -26964.6947 312.4013 -49068.0063 -26787.7592 311.1672 195.2371 217.8775 310143.8846 -0.7378 -1.3760 PRESSURE: 48468500 -153.619 -103.455 -177.187 -103.455 52.3655 229.895 -177.187 229.895 -145.393 GPRESSURE: 48468500 -19.0288 -143.814 -110.717 -34.4586 171.101 464.341 -140.565 152.382 -314.09 PRESSAVG: 48468500 -22.8175 -56.5623 -12.9127 -56.5623 11.1536 -25.7475 -12.9127 -25.7475 34.8543 GPRESSAVG: 48468500 -23.2777 -58.8452 -12.5499 -55.9673 12.6013 -25.0751 -11.9689 -24.659 36.0129 TIMING: 48468500 CPU: 50825.6, 0.00845135/step Wall: 50825.6, 0.00845135/step, 3.59535 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48468500 1921.7710 10499.2167 6908.2794 85.2101 -67599.4262 -681.6133 0.0000 0.0000 21956.3741 -26910.1882 310.3245 -48866.5623 -26741.8820 311.6481 -82.2156 -54.0060 312863.7828 7.7301 8.4455 LDB: ============= START OF LOAD BALANCING ============== 50829.3 LDB: ============== END OF LOAD BALANCING =============== 50829.3 LDB: =============== DONE WITH MIGRATION ================ 50829.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50829.6 LDB: Largest compute 2961 load 0.044741 is 14.9% of average load 0.300731 LDB: Average compute 0.010217 is 3.4% of average load 0.300731 LDB: TIME 50829.6 LOAD: AVG 0.300731 MAX 0.333597 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 50829.6 LOAD: AVG 0.300731 MAX 0.333597 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 50829.6 LOAD: AVG 0.300731 MAX 0.316624 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 50829.7 LDB: =============== DONE WITH MIGRATION ================ 50829.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48469000 304.334 70.0417 -124.407 70.0417 -382.825 -64.9624 -124.407 -64.9624 -76.1564 GPRESSURE: 48469000 184.481 175.164 -274.202 -176.625 -262.684 -5.07971 -154.789 7.2696 -13.5285 PRESSAVG: 48469000 12.6468 -115.214 -2.4387 -115.214 53.6512 24.0518 -2.4387 24.0518 -2.21556 GPRESSAVG: 48469000 12.7182 -113.929 -2.29717 -117.247 53.8472 22.2167 -2.58073 24.0623 -1.87075 TIMING: 48469000 CPU: 50829.9, 0.00850143/step Wall: 50829.9, 0.00850143/step, 3.61547 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48469000 1858.3626 10252.0035 6930.9776 75.0842 -67966.0779 -587.7952 0.0000 0.0000 22044.3292 -27393.1160 311.5677 -49437.4452 -27218.4474 311.1970 -51.5491 -30.5772 310022.5804 21.3608 21.5649 PRESSURE: 48469500 -338.374 487.725 -77.3776 487.725 524.386 -436.615 -77.3776 -436.615 663.208 GPRESSURE: 48469500 -243.168 356.868 -30.6418 394.767 549.622 -397.545 71.4535 -247.169 615.454 PRESSAVG: 48469500 -44.6296 23.356 -0.0502749 23.356 -39.6523 -33.5803 -0.0502749 -33.5803 -29.6505 GPRESSAVG: 48469500 -45.4608 24.3513 -1.56224 22.5388 -39.5738 -33.425 -0.0398818 -36.1505 -29.1911 TIMING: 48469500 CPU: 50834.1, 0.00846216/step Wall: 50834.1, 0.00846217/step, 3.5976 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48469500 1861.8742 10426.0109 6894.6387 78.0634 -67811.7766 -674.8636 0.0000 0.0000 21860.1864 -27365.8665 308.9651 -49226.0529 -27197.5962 309.3053 283.0730 307.3031 310738.9367 -37.9775 -38.0752 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 58.1784 48.2769 -56.9322 48.2769 457.542 -360.683 -56.9322 -360.683 292.557 GPRESSURE: 48470000 45.4624 -0.20504 -46.7832 259.341 511.506 -312.979 103.424 -288.539 232.28 PRESSAVG: 48470000 -26.2005 9.76578 -19.6286 9.76578 67.3056 -91.2909 -19.6286 -91.2909 44.3959 GPRESSAVG: 48470000 -27.3015 10.3199 -17.4595 9.2414 63.6153 -91.917 -19.5187 -90.0003 45.1015 TIMING: 48470000 CPU: 50838.3, 0.00840917/step Wall: 50838.3, 0.00840917/step, 3.5739 hours remaining, 3881.757812 MB of memory 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 1813.4811 10414.1743 6913.2311 88.1216 -67815.5942 -471.1514 0.0000 0.0000 21975.1686 -27082.5690 310.5902 -49057.7376 -26908.7876 310.3169 269.4258 263.0830 311253.6424 28.5003 27.1384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48470000 LDB: ============= START OF LOAD BALANCING ============== 50842.8 LDB: ============== END OF LOAD BALANCING =============== 50842.8 LDB: =============== DONE WITH MIGRATION ================ 50842.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50843.1 LDB: Largest compute 2961 load 0.046849 is 15.6% of average load 0.299796 LDB: Average compute 0.010228 is 3.4% of average load 0.299796 LDB: TIME 50843.1 LOAD: AVG 0.299796 MAX 0.327799 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 50843.1 LOAD: AVG 0.299796 MAX 0.327799 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 50843.1 LOAD: AVG 0.299796 MAX 0.316131 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 50843.1 LDB: =============== DONE WITH MIGRATION ================ 50843.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48470500 830.277 -222.827 196.103 -222.827 261.091 516.8 196.103 516.8 674.062 GPRESSURE: 48470500 891.76 -189.413 92.4258 -293.528 313.378 374.457 146.519 379.669 665.8 PRESSAVG: 48470500 54.0829 80.8698 38.7791 80.8698 -92.3456 -45.6125 38.7791 -45.6125 7.94666 GPRESSAVG: 48470500 53.0765 77.156 39.9805 82.2428 -90.0594 -43.1777 40.1209 -44.8615 8.23765 TIMING: 48470500 CPU: 50842.5, 0.00841262/step Wall: 50842.5, 0.00841262/step, 3.5742 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48470500 1832.3719 10414.1095 6846.0903 94.2162 -67940.7962 -486.7274 0.0000 0.0000 22068.7836 -27171.9521 311.9133 -49240.7357 -27001.8612 311.1783 588.4764 623.6459 310801.3784 -10.1054 -9.5817 PRESSURE: 48471000 94.6692 -164.24 167.322 -164.24 -7.38312 205.812 167.322 205.812 -936.48 GPRESSURE: 48471000 -5.75888 -179.672 142.345 -140.021 78.9701 12.8288 340.887 -74.5079 -831.082 PRESSAVG: 48471000 -61.635 40.9482 -44.3518 40.9482 75.4903 -43.4377 -44.3518 -43.4377 26.6855 GPRESSAVG: 48471000 -60.6661 42.951 -45.1972 39.2594 77.2414 -43.6376 -42.6489 -43.2896 26.0905 TIMING: 48471000 CPU: 50846.7, 0.00843392/step Wall: 50846.7, 0.00843392/step, 3.58207 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48471000 1865.5309 10370.2899 6800.7404 88.8338 -67878.7909 -694.4355 0.0000 0.0000 22081.1836 -27366.6478 312.0886 -49447.8314 -27192.3793 309.9171 -283.0648 -252.6236 311001.5613 13.5136 14.2219 PRESSURE: 48471500 245.099 -151.186 -167.385 -151.186 394.868 145.603 -167.385 145.603 173.931 GPRESSURE: 48471500 386.043 -291.707 -199.856 -196.497 324.661 202.526 -359.308 81.0638 254.068 PRESSAVG: 48471500 -26.7177 39.5502 -19.8092 39.5502 2.83785 -17.9877 -19.8092 -17.9877 -24.2 GPRESSAVG: 48471500 -24.5389 36.4132 -18.0109 38.8593 2.99735 -18.5469 -21.1026 -16.842 -26.0861 TIMING: 48471500 CPU: 50851, 0.00845681/step Wall: 50851, 0.00845681/step, 3.59062 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48471500 1789.4168 10292.3214 6835.0966 78.0301 -67962.2860 -539.3767 0.0000 0.0000 21959.3755 -27547.4221 310.3670 -49506.7976 -27369.0318 308.7877 271.2994 321.5905 311410.2424 -16.0266 -15.8759 LDB: ============= START OF LOAD BALANCING ============== 50856.3 LDB: ============== END OF LOAD BALANCING =============== 50856.3 LDB: =============== DONE WITH MIGRATION ================ 50856.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50856.7 LDB: Largest compute 89 load 0.044600 is 14.9% of average load 0.299940 LDB: Average compute 0.010208 is 3.4% of average load 0.299940 LDB: TIME 50856.7 LOAD: AVG 0.29994 MAX 0.32542 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 50856.7 LOAD: AVG 0.29994 MAX 0.32542 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 50856.7 LOAD: AVG 0.29994 MAX 0.315868 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 50856.7 LDB: =============== DONE WITH MIGRATION ================ 50856.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48472000 -630.457 378.345 -132.766 378.345 179.269 234.488 -132.766 234.488 -648.686 GPRESSURE: 48472000 -535.146 198.856 -150.114 348.849 150.011 286.291 -120.89 374.964 -638.06 PRESSAVG: 48472000 -19.5359 55.4092 10.5823 55.4092 -39.268 21.967 10.5823 21.967 -18.1203 GPRESSAVG: 48472000 -17.9268 54.9184 10.3474 55.8923 -38.9775 23.3343 11.9897 24.607 -17.9839 TIMING: 48472000 CPU: 50855.2, 0.00852271/step Wall: 50855.2, 0.00852271/step, 3.61742 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48472000 1816.1002 10424.5647 6861.9737 83.5828 -67655.8615 -729.7850 0.0000 0.0000 21540.9581 -27658.4669 304.4532 -49199.4251 -27493.7888 307.8359 -366.6244 -341.0649 312401.6992 -25.6414 -24.9627 PRESSURE: 48472500 797.629 -217.437 195.2 -217.437 215.556 259.941 195.2 259.941 135.099 GPRESSURE: 48472500 709.794 -154.575 261.732 -182.126 337.784 124.099 -36.1921 369.987 194.654 PRESSAVG: 48472500 -28.8452 121.476 -56.0292 121.476 -30.5416 -31.9371 -56.0292 -31.9371 26.9737 GPRESSAVG: 48472500 -28.6166 122.157 -57.326 121.009 -31.5812 -33.3017 -55.9455 -31.3455 25.9863 TIMING: 48472500 CPU: 50859.4, 0.00840661/step Wall: 50859.4, 0.00840661/step, 3.56697 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48472500 1866.2440 10386.4659 6927.4286 76.9647 -67896.7510 -591.5074 0.0000 0.0000 22013.8242 -27217.3309 311.1365 -49231.1550 -27046.6220 309.2763 382.7612 414.0773 311681.8623 -10.8044 -11.4038 PRESSURE: 48473000 -124.132 83.0818 96.8825 83.0818 -142.577 -135.362 96.8825 -135.362 196.361 GPRESSURE: 48473000 -14.2858 -13.549 116.988 329.89 -173.971 -240.254 287.379 -280.742 164.166 PRESSAVG: 48473000 -34.5996 35.1785 -44.4765 35.1785 45.2843 -63.2071 -44.4765 -63.2071 25.5048 GPRESSAVG: 48473000 -36.7248 35.5204 -45.6657 36.6595 43.9759 -61.3023 -44.6553 -64.0254 26.0565 TIMING: 48473000 CPU: 50863.6, 0.00841281/step Wall: 50863.6, 0.00841281/step, 3.56843 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48473000 1888.3271 10404.7316 6896.3458 84.0929 -67686.6234 -589.8316 0.0000 0.0000 21937.5161 -27065.4417 310.0580 -49002.9578 -26886.7315 310.8229 -23.4492 -8.0304 310959.1754 12.0632 11.1025 PRESSURE: 48473500 340.079 271.199 -150.485 271.199 -105.936 87.4975 -150.485 87.4975 1196.95 GPRESSURE: 48473500 471.886 191.939 -241.398 268.834 -171.526 110.429 -85.8267 275.968 1116.59 PRESSAVG: 48473500 -43.309 82.4728 40.5383 82.4728 33.7044 -43.455 40.5383 -43.455 11.6702 GPRESSAVG: 48473500 -43.2533 83.6215 40.5982 82.4986 33.5658 -42.8686 41.0688 -40.8843 10.2811 TIMING: 48473500 CPU: 50867.9, 0.00842412/step Wall: 50867.9, 0.00842412/step, 3.57206 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48473500 1910.7325 10343.1717 6903.0939 73.1095 -68152.9459 -328.2981 0.0000 0.0000 21981.9680 -27269.1684 310.6863 -49251.1364 -27098.7186 310.4011 477.0326 472.3162 311004.7907 0.6885 0.1979 LDB: ============= START OF LOAD BALANCING ============== 50869.8 LDB: ============== END OF LOAD BALANCING =============== 50869.8 LDB: =============== DONE WITH MIGRATION ================ 50869.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50870.2 LDB: Largest compute 2961 load 0.045752 is 15.2% of average load 0.300285 LDB: Average compute 0.010202 is 3.4% of average load 0.300285 LDB: TIME 50870.2 LOAD: AVG 0.300285 MAX 0.32259 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 50870.2 LOAD: AVG 0.300285 MAX 0.32259 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 50870.2 LOAD: AVG 0.300285 MAX 0.316555 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 50870.2 LDB: =============== DONE WITH MIGRATION ================ 50870.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48474000 261.467 200.3 340.464 200.3 275.697 -497.273 340.464 -497.273 -42.5245 GPRESSURE: 48474000 283.288 34.2129 281.358 3.69807 303.03 -303.127 219.809 -660.833 -39.4163 PRESSAVG: 48474000 -18.0267 63.7846 25.6085 63.7846 -34.6354 -6.19891 25.6085 -6.19891 27.3632 GPRESSAVG: 48474000 -19.3373 63.0678 26.917 64.1036 -34.836 -7.64405 26.6818 -7.159 27.6462 TIMING: 48474000 CPU: 50872.1, 0.00842406/step Wall: 50872.1, 0.00842406/step, 3.57087 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48474000 1873.3621 10231.0268 6858.7567 75.7735 -67909.4967 -499.1052 0.0000 0.0000 21764.4887 -27605.1942 307.6125 -49369.6829 -27436.2740 309.3860 164.8799 182.3006 311509.1855 -8.4330 -8.8423 PRESSURE: 48474500 -33.03 -483.226 92.838 -483.226 -17.8951 -46.1249 92.838 -46.1249 0.939137 GPRESSURE: 48474500 -45.661 -381.296 118.999 -258.467 -56.1744 -259.214 119.375 -81.905 156.325 PRESSAVG: 48474500 45.9127 5.95149 6.44343 5.95149 -24.4433 -22.96 6.44343 -22.96 -14.2844 GPRESSAVG: 48474500 46.211 6.7632 5.2131 5.83014 -25.5782 -21.9072 8.37806 -22.9895 -12.4896 TIMING: 48474500 CPU: 50876.3, 0.00855461/step Wall: 50876.3, 0.00855461/step, 3.62502 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48474500 1817.8688 10320.7781 6849.1494 82.1693 -67508.4157 -759.4369 0.0000 0.0000 21791.9514 -27405.9355 308.0006 -49197.8869 -27232.8323 309.0291 -16.6620 18.1634 312172.9620 2.3950 2.7144 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 -612.486 -134.148 -47.4586 -134.148 -586.696 22.1976 -47.4586 22.1976 -169.214 GPRESSURE: 48475000 -701.592 40.3823 -113.879 -115.687 -461.927 -89.0138 -52.8526 66.3065 -155.943 PRESSAVG: 48475000 59.9319 -10.3456 -58.4325 -10.3456 -48.2022 -9.4371 -58.4325 -9.4371 10.7437 GPRESSAVG: 48475000 60.0137 -11.2524 -57.1823 -12.0941 -49.1824 -9.17416 -58.8348 -7.09082 11.6898 TIMING: 48475000 CPU: 50880.6, 0.00858636/step Wall: 50880.6, 0.00858636/step, 3.63728 hours remaining, 3881.757812 MB of memory 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 1904.3686 10311.5908 6837.3984 85.1648 -67843.4110 -678.9333 0.0000 0.0000 22024.4148 -27359.4070 311.2862 -49383.8218 -27180.5371 309.7372 -456.1318 -439.8207 311963.4857 7.4912 7.5071 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48475000 LDB: ============= START OF LOAD BALANCING ============== 50883.5 LDB: ============== END OF LOAD BALANCING =============== 50883.5 LDB: =============== DONE WITH MIGRATION ================ 50883.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50883.8 LDB: Largest compute 1194 load 0.046071 is 15.3% of average load 0.300202 LDB: Average compute 0.010203 is 3.4% of average load 0.300202 LDB: TIME 50883.8 LOAD: AVG 0.300202 MAX 0.327672 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 50883.8 LOAD: AVG 0.300202 MAX 0.327672 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 50883.8 LOAD: AVG 0.300202 MAX 0.316548 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 50883.8 LDB: =============== DONE WITH MIGRATION ================ 50883.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48475500 -41.3033 271.184 273.976 271.184 -443.818 -368.599 273.976 -368.599 -594.236 GPRESSURE: 48475500 -143.235 290.444 176.684 243.012 -369.815 -391.702 -64.0936 -124.744 -560.549 PRESSAVG: 48475500 56.3435 13.1346 -66.6704 13.1346 -94.0322 42.599 -66.6704 42.599 -16.6109 GPRESSAVG: 48475500 57.6805 13.763 -66.5515 14.2587 -93.2268 42.7909 -66.7451 40.2024 -17.0743 TIMING: 48475500 CPU: 50884.9, 0.00844234/step Wall: 50884.9, 0.00844234/step, 3.5751 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48475500 1901.1971 10414.5844 6850.9575 77.4852 -67789.0551 -552.1801 0.0000 0.0000 21860.8032 -27236.2078 308.9738 -49097.0110 -27067.0346 310.1619 -359.7858 -357.8662 312266.8848 -18.0998 -17.5402 PRESSURE: 48476000 -48.7329 137.086 240.849 137.086 -85.6773 -237.98 240.849 -237.98 -145.107 GPRESSURE: 48476000 -106.65 74.5288 152.335 158.137 27.5191 -176.495 238.662 -145.031 -150.832 PRESSAVG: 48476000 92.2302 39.5567 -74.5564 39.5567 -71.8105 1.11246 -74.5564 1.11246 14.8925 GPRESSAVG: 48476000 95.4365 39.6332 -74.6263 42.0672 -72.518 2.07362 -74.3006 0.452877 16.7132 TIMING: 48476000 CPU: 50889.1, 0.00842174/step Wall: 50889.1, 0.00842174/step, 3.5652 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48476000 1913.4920 10383.7899 6878.1889 87.0134 -67739.9504 -633.0578 0.0000 0.0000 21811.4248 -27299.0991 308.2759 -49110.5239 -27130.8911 310.7185 -93.1724 -76.6544 312019.8890 11.7707 13.2105 PRESSURE: 48476500 -138.314 -55.3622 232.178 -55.3622 -619.591 310.831 232.178 310.831 -587.443 GPRESSURE: 48476500 -168.14 50.2275 297.327 -265.779 -522.789 172.1 89.4356 38.758 -584.524 PRESSAVG: 48476500 52.2474 -38.3837 -49.0712 -38.3837 -56.9362 -34.0937 -49.0712 -34.0937 18.4197 GPRESSAVG: 48476500 49.6678 -37.8255 -50.0397 -39.3175 -58.8295 -32.524 -49.0381 -33.5066 18.685 TIMING: 48476500 CPU: 50893.3, 0.00853182/step Wall: 50893.3, 0.00853182/step, 3.61062 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48476500 1849.5624 10412.7434 6836.2474 92.6644 -67963.4406 -440.5886 0.0000 0.0000 21849.5887 -27363.2229 308.8153 -49212.8116 -27185.6938 309.4303 -448.4494 -425.1509 312788.1708 4.5770 3.1745 LDB: ============= START OF LOAD BALANCING ============== 50897 LDB: ============== END OF LOAD BALANCING =============== 50897 LDB: =============== DONE WITH MIGRATION ================ 50897 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50897.3 LDB: Largest compute 1282 load 0.042420 is 14.2% of average load 0.299764 LDB: Average compute 0.010202 is 3.4% of average load 0.299764 LDB: TIME 50897.3 LOAD: AVG 0.299764 MAX 0.330662 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 50897.3 LOAD: AVG 0.299764 MAX 0.330662 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 50897.4 LOAD: AVG 0.299764 MAX 0.316167 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 50897.4 LDB: =============== DONE WITH MIGRATION ================ 50897.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48477000 23.1397 -155.226 -144.001 -155.226 -760.085 80.3247 -144.001 80.3247 60.8317 GPRESSURE: 48477000 -196.533 -86.5047 -31.774 -29.7286 -475.434 211.186 -47.3718 -52.889 -0.279325 PRESSAVG: 48477000 114.907 -17.4271 -36.7253 -17.4271 -67.5346 -38.1626 -36.7253 -38.1626 -20.6512 GPRESSAVG: 48477000 114.307 -17.7871 -35.7348 -18.3465 -66.1331 -39.4928 -37.2737 -39.3896 -20.4469 TIMING: 48477000 CPU: 50897.6, 0.00846519/step Wall: 50897.6, 0.00846519/step, 3.58125 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48477000 1868.5745 10410.2237 6862.9649 91.1750 -68169.2136 -419.5422 0.0000 0.0000 21838.6946 -27517.1230 308.6613 -49355.8176 -27348.4080 310.0148 -225.3713 -224.0819 311015.6992 8.9071 9.2423 PRESSURE: 48477500 495.663 246.213 -41.6836 246.213 -139.985 -14.576 -41.6836 -14.576 -285.836 GPRESSURE: 48477500 374.764 23.7385 -95.9823 185.119 57.8755 72.8811 -118.492 180.164 -324.523 PRESSAVG: 48477500 154.846 -17.0802 27.1592 -17.0802 -162.195 -18.4197 27.1592 -18.4197 7.48808 GPRESSAVG: 48477500 157.253 -14.4061 25.58 -19.0202 -163.093 -18.5579 25.9032 -16.2984 6.59019 TIMING: 48477500 CPU: 50901.8, 0.00845097/step Wall: 50901.8, 0.00845097/step, 3.57406 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48477500 1836.8604 10356.6393 6877.8660 100.9128 -68114.2297 -562.6706 0.0000 0.0000 21822.3548 -27682.2670 308.4304 -49504.6218 -27516.9920 308.9854 23.2807 36.0389 310393.4767 0.0464 0.2498 PRESSURE: 48478000 361.52 -187.215 39.014 -187.215 -793.612 -140.819 39.014 -140.819 57.8821 GPRESSURE: 48478000 454.583 -100.907 -3.26895 -68.2795 -725.11 -14.2039 185.87 26.9356 -91.8804 PRESSAVG: 48478000 41.1603 -6.28148 -28.3443 -6.28148 -55.1598 -22.7618 -28.3443 -22.7618 7.80415 GPRESSAVG: 48478000 42.9658 -7.35666 -29.3454 -4.59436 -56.799 -24.2302 -27.6194 -22.3401 8.1504 TIMING: 48478000 CPU: 50906, 0.00848302/step Wall: 50906, 0.00848302/step, 3.58643 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48478000 1828.8565 10467.8638 6839.0088 89.2465 -67783.7367 -714.9634 0.0000 0.0000 21697.0246 -27576.7000 306.6590 -49273.7246 -27411.3318 309.1380 -124.7366 -120.8023 311444.6066 -2.0651 -1.8943 LDB: ============= START OF LOAD BALANCING ============== 50910.5 LDB: ============== END OF LOAD BALANCING =============== 50910.5 LDB: =============== DONE WITH MIGRATION ================ 50910.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50910.9 LDB: Largest compute 1194 load 0.041715 is 13.9% of average load 0.300925 LDB: Average compute 0.010245 is 3.4% of average load 0.300925 LDB: TIME 50910.9 LOAD: AVG 0.300925 MAX 0.323955 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 50910.9 LOAD: AVG 0.300925 MAX 0.323955 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 50910.9 LOAD: AVG 0.300925 MAX 0.317456 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 50910.9 LDB: =============== DONE WITH MIGRATION ================ 50910.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48478500 139.265 166.648 6.2086 166.648 -154.506 -251.939 6.2086 -251.939 -62.8811 GPRESSURE: 48478500 267.861 227.124 -82.4575 294.458 -283.859 -157.665 -67.5479 -199.729 -39.8436 PRESSAVG: 48478500 46.8557 16.3338 -3.90053 16.3338 -40.0567 -17.7197 -3.90053 -17.7197 15.7309 GPRESSAVG: 48478500 48.32 18.323 -2.81346 15.2207 -40.4425 -18.2675 -4.31072 -16.2042 16.0199 TIMING: 48478500 CPU: 50910.3, 0.00848807/step Wall: 50910.3, 0.00848807/step, 3.58739 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48478500 1855.8548 10366.6399 6853.2530 85.8070 -67761.2371 -697.4769 0.0000 0.0000 22032.2200 -27264.9393 311.3965 -49297.1593 -27095.1433 308.9871 -26.0408 -18.6141 311181.2025 7.5100 7.9658 PRESSURE: 48479000 -308.877 -241.211 257.086 -241.211 -368.56 453.475 257.086 453.475 -102.222 GPRESSURE: 48479000 -185.835 -133.379 255.656 -379.775 -343.015 358.833 -64.7301 389.835 -150.607 PRESSAVG: 48479000 20.0829 -45.2697 14.6086 -45.2697 -14.5212 36.1809 14.6086 36.1809 -0.110641 GPRESSAVG: 48479000 20.4537 -46.4199 15.1174 -46.1227 -15.3353 36.8469 14.7173 35.1574 -0.334064 TIMING: 48479000 CPU: 50914.5, 0.00852818/step Wall: 50914.5, 0.00852818/step, 3.60316 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48479000 1925.3795 10436.8570 6819.9536 83.8820 -68027.7501 -453.2618 0.0000 0.0000 22107.5083 -27107.4317 312.4606 -49214.9399 -26931.7647 310.8946 -259.8866 -226.4856 313295.2700 1.8170 1.5948 PRESSURE: 48479500 197.094 -29.9752 77.2485 -29.9752 90.2143 455.532 77.2485 455.532 593.05 GPRESSURE: 48479500 200.467 -83.1127 63.7844 51.4026 132.847 317.035 67.2502 241.458 594.054 PRESSAVG: 48479500 -1.75107 -59.2082 -36.6547 -59.2082 39.8129 20.8635 -36.6547 20.8635 -1.68445 GPRESSAVG: 48479500 -2.19597 -57.1201 -39.0898 -60.0848 40.2064 19.6317 -34.5858 20.243 -0.675219 TIMING: 48479500 CPU: 50918.8, 0.0084603/step Wall: 50918.8, 0.0084603/step, 3.5733 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48479500 1819.8587 10451.7937 6932.7782 83.4454 -67855.9884 -679.7436 0.0000 0.0000 22164.4171 -27083.4389 313.2650 -49247.8560 -26909.8286 311.9753 293.4530 309.1226 310390.2727 12.1258 12.4451 LDB: ============= START OF LOAD BALANCING ============== 50924.1 LDB: ============== END OF LOAD BALANCING =============== 50924.1 LDB: =============== DONE WITH MIGRATION ================ 50924.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50924.5 LDB: Largest compute 2970 load 0.044071 is 14.6% of average load 0.300884 LDB: Average compute 0.010228 is 3.4% of average load 0.300884 LDB: TIME 50924.5 LOAD: AVG 0.300884 MAX 0.322018 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 50924.5 LOAD: AVG 0.300884 MAX 0.322018 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 50924.5 LOAD: AVG 0.300884 MAX 0.317059 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 50924.5 LDB: =============== DONE WITH MIGRATION ================ 50924.5 Info: useSync: 1 useProxySync: 0 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 326.646 379.825 -23.9504 379.825 383.939 -226.25 -23.9504 -226.25 433.235 GPRESSURE: 48480000 334.727 143.53 -101.638 369.986 458.012 -1.34631 76.5386 -54.2863 415.329 PRESSAVG: 48480000 -53.1545 17.0532 -2.29772 17.0532 88.214 -21.4405 -2.29772 -21.4405 2.40944 GPRESSAVG: 48480000 -53.8832 15.9408 -2.67257 17.6387 89.5336 -20.0922 -4.5491 -21.022 4.21317 TIMING: 48480000 CPU: 50923, 0.00851151/step Wall: 50923, 0.00851151/step, 3.59375 hours remaining, 3881.757812 MB of memory 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 1869.8736 10364.1461 6864.0034 97.7579 -67673.1557 -674.5784 0.0000 0.0000 22102.8691 -27049.0840 312.3951 -49151.9531 -26872.3715 312.1539 381.2734 402.6895 311382.8145 12.4897 13.2879 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48480000 PRESSURE: 48480500 906.843 -464.599 95.4642 -464.599 161.997 201.548 95.4642 201.548 292.238 GPRESSURE: 48480500 893.797 -409.48 -16.6646 -321.394 224.147 234.714 43.0406 220.231 218.76 PRESSAVG: 48480500 -5.92618 39.2471 11.8503 39.2471 -36.5973 -11.0786 11.8503 -11.0786 8.81951 GPRESSAVG: 48480500 -4.44355 38.6898 11.4668 38.8119 -37.3768 -11.782 14.0004 -7.63632 6.75615 TIMING: 48480500 CPU: 50927.3, 0.00847905/step Wall: 50927.3, 0.00847905/step, 3.57887 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48480500 1849.1213 10379.1427 6836.6045 94.2353 -67937.5601 -535.9287 0.0000 0.0000 21953.0623 -27361.3227 310.2777 -49314.3849 -27190.5029 311.3164 453.6928 445.5679 310710.3904 -11.2346 -11.6881 PRESSURE: 48481000 554.96 -164.599 156.065 -164.599 542.273 -202.037 156.065 -202.037 -228.594 GPRESSURE: 48481000 587.136 -63.1218 216.427 -186.905 477.217 -99.8343 234.509 -259.201 -157.062 PRESSAVG: 48481000 -25.3256 28.9785 40.6561 28.9785 33.5859 23.1461 40.6561 23.1461 28.2284 GPRESSAVG: 48481000 -25.4657 31.3867 41.986 27.8516 34.0596 26.1947 37.7346 20.5717 29.3172 TIMING: 48481000 CPU: 50931.5, 0.00847348/step Wall: 50931.5, 0.00847348/step, 3.57534 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48481000 1879.4011 10178.0184 6877.0793 87.8698 -67814.5879 -612.2503 0.0000 0.0000 21998.9636 -27405.5060 310.9265 -49404.4696 -27237.4100 309.8921 289.5462 302.4306 310616.2942 12.1629 12.6370 PRESSURE: 48481500 -240.9 -218.512 40.8216 -218.512 735.83 -119.582 40.8216 -119.582 270.257 GPRESSURE: 48481500 -96.9234 -17.2147 4.35574 -352.165 658.918 -199.23 77.42 -40.474 207.87 PRESSAVG: 48481500 -14.277 -47.9368 -25.9428 -47.9368 7.06719 23.3229 -25.9428 23.3229 -8.15965 GPRESSAVG: 48481500 -17.325 -47.546 -26.1452 -48.626 6.99189 22.6183 -25.4489 24.7274 -7.25957 TIMING: 48481500 CPU: 50935.7, 0.00845947/step Wall: 50935.7, 0.00845947/step, 3.56825 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48481500 1839.7106 10501.1031 6869.2591 84.4303 -68209.2696 -312.8701 0.0000 0.0000 22085.6736 -27141.9629 312.1520 -49227.6366 -26969.6053 310.1890 255.0625 256.6215 311160.7509 -5.1232 -5.8642 LDB: ============= START OF LOAD BALANCING ============== 50937.7 LDB: ============== END OF LOAD BALANCING =============== 50937.7 LDB: =============== DONE WITH MIGRATION ================ 50937.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50938 LDB: Largest compute 1378 load 0.040703 is 13.5% of average load 0.300637 LDB: Average compute 0.010255 is 3.4% of average load 0.300637 LDB: TIME 50938.1 LOAD: AVG 0.300637 MAX 0.327575 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 50938.1 LOAD: AVG 0.300637 MAX 0.327575 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 50938.1 LOAD: AVG 0.300637 MAX 0.31716 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 50938.1 LDB: =============== DONE WITH MIGRATION ================ 50938.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48482000 555.222 134.65 165.506 134.65 -312.331 -48.9104 165.506 -48.9104 -357.472 GPRESSURE: 48482000 517.902 94.3998 -188.58 188.229 -243.845 63.7367 76.7448 -68.4701 -319.34 PRESSAVG: 48482000 19.5212 -15.8081 15.6034 -15.8081 57.2078 1.07075 15.6034 1.07075 32.7386 GPRESSAVG: 48482000 18.0656 -16.0577 16.3952 -15.6186 55.8983 3.20034 14.7479 0.53228 32.164 TIMING: 48482000 CPU: 50940, 0.00848541/step Wall: 50940, 0.00848541/step, 3.57801 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48482000 1878.2992 10442.7474 6875.2785 69.9960 -67866.4509 -614.3010 0.0000 0.0000 21964.3940 -27250.0368 310.4379 -49214.4308 -27085.7038 311.0660 -38.1935 -15.0940 311290.6646 36.4892 35.3760 PRESSURE: 48482500 -374.624 -47.4908 232.363 -47.4908 -829.313 -79.1287 232.363 -79.1287 31.6352 GPRESSURE: 48482500 -301.673 -150.436 291.699 -65.5493 -729.393 -137.247 160.17 -350.591 -73.5125 PRESSAVG: 48482500 -14.7521 12.7576 34.3693 12.7576 -40.1315 -34.6296 34.3693 -34.6296 -25.5044 GPRESSAVG: 48482500 -13.4422 13.3487 36.2334 13.992 -38.9402 -37.9816 35.9588 -35.1538 -27.0939 TIMING: 48482500 CPU: 50944.2, 0.00845499/step Wall: 50944.2, 0.00845499/step, 3.56401 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48482500 1940.4067 10448.7262 6874.9749 86.7756 -67846.6619 -591.2828 0.0000 0.0000 21744.5303 -27342.5308 307.3304 -49087.0612 -27181.6342 310.5457 -390.7672 -368.1929 313079.7582 -26.7960 -26.4921 PRESSURE: 48483000 -427.581 -305.09 67.6024 -305.09 -198.958 205.162 67.6024 205.162 -741.289 GPRESSURE: 48483000 -305.516 -232.406 -65.8231 -335.867 -254.87 164.271 120.591 220.623 -738.721 PRESSAVG: 48483000 -27.9449 17.3698 -13.8278 17.3698 19.8849 39.074 -13.8278 39.074 8.58691 GPRESSAVG: 48483000 -30.1862 15.9286 -14.4597 18.0786 18.6495 38.5862 -14.9698 39.5055 6.61777 TIMING: 48483000 CPU: 50948.4, 0.00848532/step Wall: 50948.4, 0.00848532/step, 3.57562 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48483000 1915.4482 10409.4777 6930.6649 87.0287 -67989.5346 -571.8049 0.0000 0.0000 22155.5043 -27063.2158 313.1390 -49218.7202 -26882.2798 310.3405 -455.9429 -433.0357 311897.7330 0.1757 -1.6396 LDB: ============= START OF LOAD BALANCING ============== 50951.3 LDB: ============== END OF LOAD BALANCING =============== 50951.3 LDB: =============== DONE WITH MIGRATION ================ 50951.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50951.6 LDB: Largest compute 1282 load 0.042359 is 14.1% of average load 0.299447 LDB: Average compute 0.010214 is 3.4% of average load 0.299447 LDB: TIME 50951.6 LOAD: AVG 0.299447 MAX 0.345582 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 50951.6 LOAD: AVG 0.299447 MAX 0.345582 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 50951.6 LOAD: AVG 0.299447 MAX 0.315547 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 50951.6 LDB: =============== DONE WITH MIGRATION ================ 50951.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48483500 473.786 384.036 55.633 384.036 163.323 -105.056 55.633 -105.056 1052.82 GPRESSURE: 48483500 673.053 288.172 233.319 535.939 230.807 -232.283 -30.9127 -194.459 907.785 PRESSAVG: 48483500 52.3219 -2.71579 29.7699 -2.71579 -28.1857 32.9657 29.7699 32.9657 -19.0948 GPRESSAVG: 48483500 51.0939 -3.37671 32.5646 -5.85692 -30.3456 32.7279 29.1877 34.1684 -17.3268 TIMING: 48483500 CPU: 50952.7, 0.00848148/step Wall: 50952.7, 0.00848148/step, 3.57282 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48483500 1817.7366 10468.4450 6849.6662 82.0989 -67765.2133 -514.7008 0.0000 0.0000 21802.0579 -27259.9096 308.1435 -49061.9674 -27091.8565 310.6912 563.3102 603.8817 310357.8353 1.6805 1.1405 PRESSURE: 48484000 19.1097 146.412 -74.1646 146.412 -312.355 221.704 -74.1646 221.704 -449.064 GPRESSURE: 48484000 79.2225 266.089 -22.3997 102.638 -357.292 103.685 -38.4605 94.843 -409.984 PRESSAVG: 48484000 4.90845 0.330295 47.2376 0.330295 -3.69651 1.15743 47.2376 1.15743 17.3572 GPRESSAVG: 48484000 5.11464 -0.46902 49.0112 1.8633 -3.25624 2.2895 48.4555 -0.570719 17.2897 TIMING: 48484000 CPU: 50956.9, 0.00838308/step Wall: 50956.9, 0.00838308/step, 3.53021 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48484000 1854.8326 10504.9615 6794.9827 66.1225 -67518.2268 -729.6445 0.0000 0.0000 21948.3630 -27078.6092 310.2113 -49026.9723 -26897.3034 311.1416 -247.4367 -229.3511 311199.9954 6.1897 6.3827 PRESSURE: 48484500 431.912 -50.0555 -190.019 -50.0555 319.404 198.76 -190.019 198.76 -577.153 GPRESSURE: 48484500 478.252 19.9794 -420.598 -99.1486 297.192 295.822 -222.824 179.154 -540.248 PRESSAVG: 48484500 4.57132 21.0569 0.297381 21.0569 44.3733 56.0182 0.297381 56.0182 -11.9192 GPRESSAVG: 48484500 6.93252 21.0944 0.829507 21.382 43.4766 55.6312 0.415336 55.5414 -13.5103 TIMING: 48484500 CPU: 50961.1, 0.00848358/step Wall: 50961.1, 0.00848358/step, 3.57135 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48484500 1847.0328 10281.7599 6801.2282 83.4924 -67638.1687 -584.8773 0.0000 0.0000 21944.2930 -27265.2397 310.1538 -49209.5327 -27093.8306 310.7910 58.0542 78.3985 311362.2079 12.3418 12.2996 LDB: ============= START OF LOAD BALANCING ============== 50964.8 LDB: ============== END OF LOAD BALANCING =============== 50964.8 LDB: =============== DONE WITH MIGRATION ================ 50964.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50965.1 LDB: Largest compute 130 load 0.041388 is 13.8% of average load 0.300706 LDB: Average compute 0.010229 is 3.4% of average load 0.300706 LDB: TIME 50965.1 LOAD: AVG 0.300706 MAX 0.327443 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 50965.1 LOAD: AVG 0.300706 MAX 0.327443 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 50965.1 LOAD: AVG 0.300706 MAX 0.316928 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 50965.1 LDB: =============== DONE WITH MIGRATION ================ 50965.1 Info: useSync: 1 useProxySync: 0 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 -10.1024 3.7424 46.4357 3.7424 25.2159 261.356 46.4357 261.356 517.566 GPRESSURE: 48485000 136.379 -66.8454 40.4678 -94.701 -5.78553 249.693 113.147 322.557 515.263 PRESSAVG: 48485000 11.5381 33.8273 21.3263 33.8273 -31.3 -10.8741 21.3263 -10.8741 -24.4005 GPRESSAVG: 48485000 10.4828 34.3259 21.9322 33.829 -30.1804 -10.8066 20.8279 -9.56047 -25.1393 TIMING: 48485000 CPU: 50965.4, 0.00851718/step Wall: 50965.4, 0.00851718/step, 3.58431 hours remaining, 3881.757812 MB of memory 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 1849.9576 10422.6051 6854.7416 90.9201 -67659.7976 -790.6647 0.0000 0.0000 21879.6002 -27352.6377 309.2394 -49232.2379 -27178.0775 309.5363 177.5598 215.2855 311157.5975 -14.7208 -14.9456 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48485000 PRESSURE: 48485500 365.412 19.3108 -207.929 19.3108 78.4554 80.8787 -207.929 80.8787 -515.792 GPRESSURE: 48485500 363.523 -5.56505 -171.214 -56.8257 149.004 191.949 -195.432 -59.2585 -524.52 PRESSAVG: 48485500 48.6312 15.8861 20.8021 15.8861 -18.1129 13.967 20.8021 13.967 -16.8015 GPRESSAVG: 48485500 49.7704 14.6466 19.3296 15.1574 -19.1526 13.4385 20.8943 14.3093 -17.0026 TIMING: 48485500 CPU: 50969.6, 0.00844747/step Wall: 50969.6, 0.00844747/step, 3.5538 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48485500 1886.9536 10483.2368 6907.7568 78.8327 -67989.5965 -504.2342 0.0000 0.0000 21961.7284 -27175.3224 310.4002 -49137.0508 -26999.5791 310.2628 -23.9746 -3.9978 311395.1387 4.5723 4.5384 PRESSURE: 48486000 415.992 3.60545 399.577 3.60545 -724.928 17.3673 399.577 17.3673 175.117 GPRESSURE: 48486000 330.912 75.7484 154.114 40.8682 -606.785 -105.74 303.705 121.945 203.427 PRESSAVG: 48486000 96.1349 27.6212 31.0181 27.6212 -79.0025 26.5021 31.0181 26.5021 -31.1593 GPRESSAVG: 48486000 93.5774 31.3561 31.087 24.4407 -80.3214 26.9858 28.1501 22.9889 -29.8777 TIMING: 48486000 CPU: 50973.8, 0.00845101/step Wall: 50973.8, 0.00845101/step, 3.55412 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48486000 1808.9251 10304.1455 6861.3803 87.3478 -67778.6303 -546.3153 0.0000 0.0000 21924.6314 -27338.5155 309.8759 -49263.1469 -27150.2566 311.2364 -44.6064 -24.1487 312565.0852 -4.6756 -5.5406 LDB: ============= START OF LOAD BALANCING ============== 50978.4 LDB: ============== END OF LOAD BALANCING =============== 50978.4 LDB: =============== DONE WITH MIGRATION ================ 50978.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50978.7 LDB: Largest compute 1414 load 0.042704 is 14.2% of average load 0.301215 LDB: Average compute 0.010260 is 3.4% of average load 0.301215 LDB: TIME 50978.7 LOAD: AVG 0.301215 MAX 0.331072 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 50978.7 LOAD: AVG 0.301215 MAX 0.331072 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 50978.7 LOAD: AVG 0.301215 MAX 0.317629 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 50978.7 LDB: =============== DONE WITH MIGRATION ================ 50978.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48486500 242.775 222.96 254.754 222.96 -281.899 377.385 254.754 377.385 68.7044 GPRESSURE: 48486500 186.61 133.713 371.559 208.544 -158.216 202.465 178.622 424.062 15.1859 PRESSAVG: 48486500 47.4337 -33.6992 85.3485 -33.6992 -96.0107 2.47675 85.3485 2.47675 -0.610992 GPRESSAVG: 48486500 49.2608 -35.4658 87.0553 -32.6246 -94.8103 2.43398 85.836 2.08996 -1.17328 TIMING: 48486500 CPU: 50978.1, 0.00857248/step Wall: 50978.1, 0.00857248/step, 3.60402 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48486500 1893.2529 10278.8493 6828.4017 74.4771 -67865.5828 -554.1987 0.0000 0.0000 21969.4325 -27375.3680 310.5091 -49344.8005 -27202.8657 309.5390 9.8603 14.5269 311281.6996 -16.3960 -15.5742 PRESSURE: 48487000 920.02 9.22749 252.259 9.22749 -187.431 164.049 252.259 164.049 -301.148 GPRESSURE: 48487000 729.533 153.924 174.495 -78.6365 -79.5605 0.715567 140.054 33.5228 -186.434 PRESSAVG: 48487000 -10.3758 27.4321 63.0793 27.4321 -53.754 85.8216 63.0793 85.8216 41.9742 GPRESSAVG: 48487000 -11.5 28.838 66.1873 27.6989 -51.8828 84.1967 61.6894 86.2941 42.5844 TIMING: 48487000 CPU: 50982.3, 0.00846543/step Wall: 50982.3, 0.00846543/step, 3.55783 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48487000 1857.1816 10391.1196 6890.4851 90.9441 -67978.9002 -493.8391 0.0000 0.0000 22030.5419 -27212.4670 311.3728 -49243.0089 -27031.8704 310.1511 143.8139 154.5130 311001.7990 -7.3852 -6.9328 PRESSURE: 48487500 435.13 -49.3095 58.2435 -49.3095 215.177 448.165 58.2435 448.165 -84.0679 GPRESSURE: 48487500 469.342 47.9781 -79.9156 -223.475 321.17 282.396 139.717 483.465 -147.243 PRESSAVG: 48487500 65.0592 15.5978 -62.9612 15.5978 -1.91448 30.9629 -62.9612 30.9629 -8.52684 GPRESSAVG: 48487500 66.384 12.9527 -63.0276 15.693 -1.91537 31.9843 -61.9797 33.1171 -10.6715 TIMING: 48487500 CPU: 50986.6, 0.00856676/step Wall: 50986.6, 0.00856676/step, 3.59923 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48487500 1917.3065 10298.5589 6869.3301 97.2239 -67799.8648 -575.1935 0.0000 0.0000 21944.4750 -27248.1638 310.1564 -49192.6388 -27072.0628 310.1201 188.7463 214.4230 311409.6625 18.2060 17.9324 LDB: ============= START OF LOAD BALANCING ============== 50992 LDB: ============== END OF LOAD BALANCING =============== 50992 LDB: =============== DONE WITH MIGRATION ================ 50992 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50992.4 LDB: Largest compute 1106 load 0.043060 is 14.3% of average load 0.301809 LDB: Average compute 0.010268 is 3.4% of average load 0.301809 LDB: TIME 50992.4 LOAD: AVG 0.301809 MAX 0.329416 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 50992.4 LOAD: AVG 0.301809 MAX 0.329416 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 50992.4 LOAD: AVG 0.301809 MAX 0.318138 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 50992.4 LDB: =============== DONE WITH MIGRATION ================ 50992.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48488000 -45.4373 -240.09 98.3543 -240.09 -38.6783 -12.4966 98.3543 -12.4966 85.7785 GPRESSURE: 48488000 -145.448 -134.467 -60.8256 -160.751 106.805 -25.1348 242.851 67.4673 55.9766 PRESSAVG: 48488000 -9.34289 -35.8091 -62.4834 -35.8091 43.2593 29.5793 -62.4834 29.5793 -8.69584 GPRESSAVG: 48488000 -8.83 -36.9892 -62.4895 -37.3005 42.6795 29.8331 -63.7463 29.1705 -9.43792 TIMING: 48488000 CPU: 50990.9, 0.00856626/step Wall: 50990.9, 0.00856626/step, 3.59783 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48488000 1816.0245 10304.5219 6844.5383 88.5989 -67807.1106 -704.4894 0.0000 0.0000 22030.6024 -27427.3140 311.3737 -49457.9164 -27251.9682 309.9493 0.5543 5.7779 310927.4543 8.4069 8.1372 PRESSURE: 48488500 193.252 255.032 332.083 255.032 -425.265 9.26335 332.083 9.26335 -106.194 GPRESSURE: 48488500 -58.3596 245.648 90.9517 193.064 -248.216 58.7972 503.024 174.032 45.5922 PRESSAVG: 48488500 33.7456 29.8596 28.9247 29.8596 -22.4731 -44.7904 28.9247 -44.7904 -1.46167 GPRESSAVG: 48488500 34.8071 29.3767 27.6484 30.4023 -24.3675 -45.9201 30.0632 -40.8969 -1.65275 TIMING: 48488500 CPU: 50995.1, 0.00844496/step Wall: 50995.1, 0.00844496/step, 3.54571 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48488500 1822.7920 10209.5449 6861.4231 79.5946 -67820.4973 -690.0445 0.0000 0.0000 22080.2982 -27456.8889 312.0760 -49537.1871 -27286.5895 309.7543 -112.7355 -86.9945 309909.1223 3.2703 2.9290 PRESSURE: 48489000 -75.4768 -535.368 188.181 -535.368 -50.9727 243.4 188.181 243.4 -48.5871 GPRESSURE: 48489000 -109.73 -556.348 281.316 -313.339 27.6625 159.773 170.191 141.767 -101.176 PRESSAVG: 48489000 46.5709 -17.3673 -23.0642 -17.3673 -14.769 27.9672 -23.0642 27.9672 -13.9116 GPRESSAVG: 48489000 46.5124 -18.2031 -22.5007 -18.8558 -14.9452 28.9892 -20.9645 25.9573 -14.8717 TIMING: 48489000 CPU: 50999.4, 0.00843144/step Wall: 50999.4, 0.00843144/step, 3.53886 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48489000 1855.7669 10415.4665 6893.4984 73.2947 -67694.6245 -627.0310 0.0000 0.0000 22042.1123 -27041.5166 311.5363 -49083.6289 -26868.8208 309.8529 -58.3455 -61.0813 310731.9865 5.9634 5.5652 PRESSURE: 48489500 176.916 -420.087 -127.16 -420.087 -572.843 -137.557 -127.16 -137.557 136.314 GPRESSURE: 48489500 142.536 -576.649 -22.7452 -147.999 -438.612 -144.551 -28.7907 -250.589 109.352 PRESSAVG: 48489500 -45.2745 4.90669 -36.4745 4.90669 16.6261 35.8857 -36.4745 35.8857 -3.45376 GPRESSAVG: 48489500 -47.1303 5.77278 -36.5325 4.74735 18.9731 36.7699 -36.9661 36.9338 -3.62642 TIMING: 48489500 CPU: 51003.6, 0.00843562/step Wall: 51003.6, 0.00843562/step, 3.53945 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48489500 1901.5638 10397.6779 6838.4398 92.7230 -67652.6316 -800.1796 0.0000 0.0000 22121.9766 -27100.4302 312.6651 -49222.4067 -26932.2208 311.6469 -86.5379 -62.2414 311391.0639 -10.7007 -10.5945 LDB: ============= START OF LOAD BALANCING ============== 51005.5 LDB: ============== END OF LOAD BALANCING =============== 51005.5 LDB: =============== DONE WITH MIGRATION ================ 51005.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51005.9 LDB: Largest compute 140 load 0.044930 is 14.9% of average load 0.300870 LDB: Average compute 0.010254 is 3.4% of average load 0.300870 LDB: TIME 51005.9 LOAD: AVG 0.30087 MAX 0.324578 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51005.9 LOAD: AVG 0.30087 MAX 0.324578 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51005.9 LOAD: AVG 0.30087 MAX 0.316943 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51005.9 LDB: =============== DONE WITH MIGRATION ================ 51005.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48490000 195.916 363.167 -145.174 363.167 118.439 149.488 -145.174 149.488 -655.937 GPRESSURE: 48490000 294.872 248.029 -107.308 269.223 -26.8121 43.3374 -336.739 127.224 -565.824 PRESSAVG: 48490000 41.9786 0.727623 17.9669 0.727623 -56.6496 78.3304 17.9669 78.3304 -2.98974 GPRESSAVG: 48490000 43.8632 -0.432909 17.4022 -1.48481 -58.5678 76.4984 18.441 76.8557 -4.15892 TIMING: 48490000 CPU: 51007.8, 0.00844984/step Wall: 51007.8, 0.00844984/step, 3.54424 hours remaining, 3881.757812 MB of memory 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 1882.1378 10331.8730 6843.5757 74.8570 -67937.1785 -639.1684 0.0000 0.0000 22074.1429 -27369.7605 311.9890 -49443.9034 -27191.2516 310.4435 -113.8603 -99.2546 310585.4952 -5.8869 -6.2879 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48490000 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: 48490500 -195.521 113.013 43.0691 113.013 -515.621 -4.16904 43.0691 -4.16904 21.9859 GPRESSURE: 48490500 -236.598 218.649 41.0436 32.3533 -498.17 138.882 -71.2605 4.49795 98.2746 PRESSAVG: 48490500 -18.0358 -22.8194 -35.0511 -22.8194 16.426 -15.2825 -35.0511 -15.2825 -21.6899 GPRESSAVG: 48490500 -16.6091 -23.3213 -35.8508 -22.8294 14.8686 -15.0213 -36.0934 -16.42 -20.7921 TIMING: 48490500 CPU: 51012, 0.00837265/step Wall: 51012, 0.00837265/step, 3.5107 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48490500 1830.2693 10337.2995 6937.5499 77.5718 -67569.7099 -757.9374 0.0000 0.0000 21833.0120 -27311.9447 308.5810 -49144.9567 -27151.2351 310.3584 -229.7185 -212.1644 311224.5846 -7.7666 -7.5109 PRESSURE: 48491000 -248.081 41.186 -253.81 41.186 -50.9974 -37.2849 -253.81 -37.2849 12.4634 GPRESSURE: 48491000 -226.541 -90.4228 -343.178 15.3245 -10.4232 -109.65 -326.29 102.819 34.194 PRESSAVG: 48491000 -4.44051 27.1471 -42.2344 27.1471 55.1227 11.1461 -42.2344 11.1461 39.6134 GPRESSAVG: 48491000 -4.35523 26.3476 -42.4618 26.6037 55.2826 12.0059 -41.7066 10.8722 38.4698 TIMING: 48491000 CPU: 51016.2, 0.00841082/step Wall: 51016.2, 0.00841082/step, 3.52554 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48491000 1884.5007 10486.6480 6853.9255 82.8447 -67636.7804 -690.3153 0.0000 0.0000 21970.2983 -27048.8785 310.5213 -49019.1768 -26887.5289 310.0256 -95.5383 -67.5901 311323.3301 30.0985 29.7990 LDB: ============= START OF LOAD BALANCING ============== 51019 LDB: ============== END OF LOAD BALANCING =============== 51019 LDB: =============== DONE WITH MIGRATION ================ 51019 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51019.3 LDB: Largest compute 2961 load 0.046841 is 15.6% of average load 0.300586 LDB: Average compute 0.010240 is 3.4% of average load 0.300586 LDB: TIME 51019.3 LOAD: AVG 0.300586 MAX 0.321119 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51019.3 LOAD: AVG 0.300586 MAX 0.321119 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51019.3 LOAD: AVG 0.300586 MAX 0.316899 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51019.3 LDB: =============== DONE WITH MIGRATION ================ 51019.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48491500 -292.104 -62.3492 -263.46 -62.3492 -129.396 -107.825 -263.46 -107.825 -832.432 GPRESSURE: 48491500 -439.427 -81.6452 -267.811 142.374 64.8586 -99.2825 -267.545 167.135 -906.648 PRESSAVG: 48491500 67.6868 32.5212 -39.3654 32.5212 -79.7376 0.0477059 -39.3654 0.0477059 25.0604 GPRESSAVG: 48491500 65.8762 32.4408 -37.9867 33.92 -80.1199 -0.0352308 -37.2227 -1.86006 26.8214 TIMING: 48491500 CPU: 51020.4, 0.00844672/step Wall: 51020.4, 0.00844672/step, 3.53941 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48491500 1881.0677 10389.7308 6875.1042 88.6067 -67700.1392 -738.1726 0.0000 0.0000 21904.6041 -27299.1983 309.5928 -49203.8024 -27134.8182 310.7568 -417.9773 -427.0721 310422.1354 4.3365 4.1926 PRESSURE: 48492000 -139.947 234.956 433.238 234.956 -646.851 216.911 433.238 216.911 -475.525 GPRESSURE: 48492000 -112.292 198.926 443.247 162.007 -471.4 205.76 388.972 183.928 -541.566 PRESSAVG: 48492000 18.2663 -3.77592 -56.1933 -3.77592 20.8054 27.8857 -56.1933 27.8857 10.8226 GPRESSAVG: 48492000 19.1155 -5.53598 -57.47 -3.27102 19.6136 27.2817 -56.5578 25.0531 11.7615 TIMING: 48492000 CPU: 51024.6, 0.00843618/step Wall: 51024.6, 0.00843618/step, 3.53382 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48492000 1900.5778 10339.5338 6852.7892 78.3033 -67584.9188 -690.9373 0.0000 0.0000 21979.2680 -27125.3840 310.6481 -49104.6520 -26954.9378 311.2674 -420.7743 -375.0860 311128.4282 16.6314 16.8302 PRESSURE: 48492500 -245.542 -64.6656 48.2506 -64.6656 -106.744 -175.568 48.2506 -175.568 97.5188 GPRESSURE: 48492500 3.83856 -38.1546 100.683 -97.9415 -136.789 -95.3044 45.5644 -261.485 -51.0631 PRESSAVG: 48492500 -28.9629 -62.8425 -45.0499 -62.8425 -33.3086 3.88055 -45.0499 3.88055 -20.7014 GPRESSAVG: 48492500 -29.5477 -65.0839 -45.0999 -62.7311 -33.8394 3.5784 -45.9792 3.97121 -20.4804 TIMING: 48492500 CPU: 51028.9, 0.00846263/step Wall: 51028.9, 0.00846262/step, 3.54372 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48492500 1813.7812 10309.2784 6876.2089 73.2097 -67597.3951 -766.5339 0.0000 0.0000 21804.2623 -27487.1885 308.1746 -49291.4508 -27318.2778 309.3928 -84.9224 -61.3377 310662.2530 -27.6576 -27.9559 LDB: ============= START OF LOAD BALANCING ============== 51032.5 LDB: ============== END OF LOAD BALANCING =============== 51032.5 LDB: =============== DONE WITH MIGRATION ================ 51032.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51032.9 LDB: Largest compute 130 load 0.042945 is 14.3% of average load 0.300584 LDB: Average compute 0.010234 is 3.4% of average load 0.300584 LDB: TIME 51032.9 LOAD: AVG 0.300584 MAX 0.325847 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51032.9 LOAD: AVG 0.300584 MAX 0.325847 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51032.9 LOAD: AVG 0.300584 MAX 0.316997 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51032.9 LDB: =============== DONE WITH MIGRATION ================ 51032.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48493000 43.4938 116.168 -615.262 116.168 -79.9289 1.14254 -615.262 1.14254 -712.16 GPRESSURE: 48493000 -66.5452 269.503 -594.396 -109.074 -18.8261 -64.3281 -551.229 37.2413 -619.917 PRESSAVG: 48493000 0.612626 -5.81217 -14.2274 -5.81217 -27.3338 -25.9885 -14.2274 -25.9885 30.5018 GPRESSAVG: 48493000 -0.636116 -3.56149 -12.9952 -7.36134 -26.7321 -28.1475 -13.0371 -26.1783 28.8154 TIMING: 48493000 CPU: 51033.1, 0.00844775/step Wall: 51033.1, 0.00844775/step, 3.53632 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48493000 1880.4856 10369.1123 6909.4171 88.1665 -67623.6771 -790.8328 0.0000 0.0000 21782.1744 -27385.1540 307.8625 -49167.3284 -27214.3584 309.1679 -249.5317 -235.0961 311133.6930 1.2602 0.4824 PRESSURE: 48493500 -266.276 -71.7559 -177.459 -71.7559 -219.286 215.353 -177.459 215.353 -39.1904 GPRESSURE: 48493500 -348.782 44.9945 -133.443 129.53 -217.095 261.871 -9.51491 181.169 4.32988 PRESSAVG: 48493500 7.65056 -69.0458 -37.3239 -69.0458 0.537436 6.89361 -37.3239 6.89361 5.42826 GPRESSAVG: 48493500 6.50553 -69.8713 -39.3073 -68.2346 -0.0335849 6.928 -35.8498 6.67284 6.98963 TIMING: 48493500 CPU: 51037.3, 0.00841194/step Wall: 51037.3, 0.00841194/step, 3.52016 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48493500 1873.1432 10347.4894 6861.0151 85.1052 -67909.8070 -740.8087 0.0000 0.0000 21739.2166 -27744.6463 307.2553 -49483.8629 -27581.2722 308.4314 -174.9174 -187.1824 311056.0369 4.5388 4.4872 PRESSURE: 48494000 -202.445 423.043 -238.082 423.043 340.083 -521.096 -238.082 -521.096 -48.223 GPRESSURE: 48494000 -15.3306 499.429 -184.286 240.543 289.034 -463.434 -359.454 -416.825 -123.313 PRESSAVG: 48494000 -43.8997 -9.76862 30.2995 -9.76862 32.6683 -21.217 30.2995 -21.217 -22.7077 GPRESSAVG: 48494000 -43.3308 -7.41617 31.8304 -9.1136 31.0664 -20.2062 30.5914 -22.2588 -22.3923 TIMING: 48494000 CPU: 51041.5, 0.00837514/step Wall: 51041.5, 0.00837514/step, 3.5036 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48494000 1820.8915 10422.7638 6877.3335 89.5975 -67859.9039 -563.9951 0.0000 0.0000 21926.9551 -27286.3576 309.9087 -49213.3127 -27117.1947 309.1369 29.8052 50.1302 311074.0087 -11.3130 -11.5522 LDB: ============= START OF LOAD BALANCING ============== 51045.9 LDB: ============== END OF LOAD BALANCING =============== 51045.9 LDB: =============== DONE WITH MIGRATION ================ 51045.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51046.3 LDB: Largest compute 130 load 0.042118 is 14.1% of average load 0.298066 LDB: Average compute 0.010148 is 3.4% of average load 0.298066 LDB: TIME 51046.3 LOAD: AVG 0.298066 MAX 0.32389 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51046.3 LOAD: AVG 0.298066 MAX 0.32389 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51046.3 LOAD: AVG 0.298066 MAX 0.314365 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51046.3 LDB: =============== DONE WITH MIGRATION ================ 51046.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48494500 527.961 284.491 94.5217 284.491 -139.739 -595.777 94.5217 -595.777 159.941 GPRESSURE: 48494500 457.972 267.744 54.4973 365.676 -31.1545 -298.512 34.9671 -496.441 215.429 PRESSAVG: 48494500 15.6813 -22.9174 46.161 -22.9174 -10.5195 32.8156 46.161 32.8156 5.4748 GPRESSAVG: 48494500 14.3953 -23.0018 46.917 -24.2174 -11.013 32.5531 45.9206 32.7224 7.594 TIMING: 48494500 CPU: 51045.7, 0.00835097/step Wall: 51045.7, 0.00835097/step, 3.49233 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48494500 1862.2494 10191.4848 6810.6898 71.9076 -67801.9644 -387.2357 0.0000 0.0000 21945.5476 -27307.3208 310.1715 -49252.8685 -27137.9130 309.6267 182.7209 214.0820 312066.7302 3.5456 3.6588 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 -605.556 234.925 94.9419 234.925 -373.182 88.8984 94.9419 88.8984 -639.744 GPRESSURE: 48495000 -690.047 373.431 189.174 161.667 -289.968 15.3141 199.282 57.8526 -648.863 PRESSAVG: 48495000 29.9944 6.73082 53.274 6.73082 -35.5617 1.89569 53.274 1.89569 -28.3022 GPRESSAVG: 48495000 29.1845 7.7091 53.7521 5.50369 -36.4689 2.08291 55.0313 1.85048 -28.3683 TIMING: 48495000 CPU: 51049.8, 0.00838075/step Wall: 51049.8, 0.00838076/step, 3.50362 hours remaining, 3881.757812 MB of memory 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 1897.0177 10401.1568 6816.4782 85.5495 -67456.7936 -703.4904 0.0000 0.0000 21865.8224 -27094.2595 309.0447 -48960.0819 -26925.5032 309.8327 -539.4938 -542.9593 311974.6119 -11.2898 -11.8842 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48495000 PRESSURE: 48495500 -14.3234 185.56 -61.2674 185.56 480.702 -88.2776 -61.2674 -88.2776 -270.05 GPRESSURE: 48495500 221.113 77.9786 -149.308 76.5679 277.278 -61.075 -26.0052 -2.04413 -260.831 PRESSAVG: 48495500 32.1102 41.5427 -50.0002 41.5427 50.8772 -9.22725 -50.0002 -9.22725 19.5107 GPRESSAVG: 48495500 31.4273 39.2017 -51.5375 41.7238 48.1575 -8.21056 -50.859 -9.99299 17.6615 TIMING: 48495500 CPU: 51054, 0.00837147/step Wall: 51054, 0.00837147/step, 3.49858 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48495500 1938.3179 10392.1965 6852.0096 74.8415 -67575.1317 -735.8807 0.0000 0.0000 21931.3742 -27122.2728 309.9712 -49053.6469 -26950.5969 311.1553 65.4430 79.1865 310733.2107 34.1660 32.4154 LDB: ============= START OF LOAD BALANCING ============== 51059.4 LDB: ============== END OF LOAD BALANCING =============== 51059.4 LDB: =============== DONE WITH MIGRATION ================ 51059.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51059.7 LDB: Largest compute 130 load 0.047768 is 16.0% of average load 0.299088 LDB: Average compute 0.010213 is 3.4% of average load 0.299088 LDB: TIME 51059.7 LOAD: AVG 0.299088 MAX 0.328177 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51059.7 LOAD: AVG 0.299088 MAX 0.328177 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51059.7 LOAD: AVG 0.299088 MAX 0.315376 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51059.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51059.7 PRESSURE: 48496000 -272.319 240.347 -79.3144 240.347 79.1122 -60.3222 -79.3144 -60.3222 235.509 GPRESSURE: 48496000 -120.75 130.065 -208.12 327.549 43.8779 -49.7741 16.4661 -83.094 250.01 PRESSAVG: 48496000 59.9753 3.81062 -21.6068 3.81062 -17.0759 46.0713 -21.6068 46.0713 -35.713 GPRESSAVG: 48496000 59.0169 1.72359 -19.8085 2.33909 -17.1012 45.0956 -21.4305 46.9967 -35.1636 TIMING: 48496000 CPU: 51058.3, 0.00845356/step Wall: 51058.3, 0.00845356/step, 3.53171 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48496000 1880.4055 10201.9986 6809.2280 88.9631 -67614.0205 -647.6541 0.0000 0.0000 21722.4356 -27558.6439 307.0181 -49281.0795 -27387.3359 309.9361 14.1007 57.7125 311971.3428 2.3955 2.2507 PRESSURE: 48496500 -365.038 207.751 219.995 207.751 -401.728 377.008 219.995 377.008 -173.32 GPRESSURE: 48496500 -419.902 203.393 184.117 179.322 -229.783 544.694 418.721 309.437 -280.568 PRESSAVG: 48496500 104.792 3.95392 -57.4576 3.95392 -33.7736 -8.04603 -57.4576 -8.04603 42.5525 GPRESSAVG: 48496500 105.581 4.80901 -58.7381 2.48181 -34.4452 -5.71909 -58.6633 -10.7992 42.5833 TIMING: 48496500 CPU: 51062.5, 0.0084099/step Wall: 51062.5, 0.0084099/step, 3.5123 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48496500 1827.5470 10333.1459 6856.0823 78.5763 -67714.9030 -776.7229 0.0000 0.0000 22038.7903 -27357.4841 311.4894 -49396.2743 -27187.1549 309.1927 -313.3619 -310.0843 311125.4316 37.8569 37.9064 PRESSURE: 48497000 -288.807 -171.731 -565.066 -171.731 -425.397 -134.257 -565.066 -134.257 247.519 GPRESSURE: 48497000 -417.523 -163.977 -438.566 -235.764 -198.66 -104.372 -476.634 -100.894 237.508 PRESSAVG: 48497000 -75.6053 42.978 -18.2113 42.978 50.3794 37.0227 -18.2113 37.0227 10.6452 GPRESSAVG: 48497000 -75.1224 42.754 -18.0883 42.7728 51.6017 35.9291 -20.6104 37.7881 10.8739 TIMING: 48497000 CPU: 51066.7, 0.00842805/step Wall: 51066.7, 0.00842805/step, 3.51871 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48497000 1873.0560 10384.5680 6832.7777 83.7005 -67623.1225 -673.3876 0.0000 0.0000 21913.0792 -27209.3287 309.7126 -49122.4080 -27028.3275 310.4587 -155.5615 -126.2251 311890.7594 -4.8602 -4.2156 PRESSURE: 48497500 -18.321 -324.965 65.7097 -324.965 -712.892 -189.96 65.7097 -189.96 -71.7101 GPRESSURE: 48497500 -16.9493 -368.551 -22.7044 -487.756 -639.827 -145.096 118.943 -99.528 -148.981 PRESSAVG: 48497500 28.8576 2.82389 7.63152 2.82389 1.90927 -34.6249 7.63152 -34.6249 -2.02188 GPRESSAVG: 48497500 26.9491 3.40086 7.1612 4.6998 1.87309 -33.0582 7.04814 -36.0171 -2.87681 TIMING: 48497500 CPU: 51070.9, 0.00840819/step Wall: 51070.9, 0.00840819/step, 3.50925 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48497500 1904.6505 10314.4712 6823.3037 87.6106 -67676.1987 -654.0525 0.0000 0.0000 21910.7985 -27289.4167 309.6804 -49200.2151 -27123.0546 310.3816 -267.6410 -268.5858 312491.2652 9.5817 8.6485 LDB: ============= START OF LOAD BALANCING ============== 51072.8 LDB: ============== END OF LOAD BALANCING =============== 51072.8 LDB: =============== DONE WITH MIGRATION ================ 51072.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51073.2 LDB: Largest compute 130 load 0.040962 is 13.6% of average load 0.300164 LDB: Average compute 0.010195 is 3.4% of average load 0.300164 LDB: TIME 51073.2 LOAD: AVG 0.300164 MAX 0.331213 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51073.2 LOAD: AVG 0.300164 MAX 0.331213 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51073.2 LOAD: AVG 0.300164 MAX 0.316519 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51073.2 LDB: =============== DONE WITH MIGRATION ================ 51073.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48498000 -353.258 52.4308 90.2314 52.4308 461.731 -143.324 90.2314 -143.324 300.483 GPRESSURE: 48498000 -241.967 81.2977 266.565 36.9587 414.157 14.4727 -6.22577 -245.351 223.388 PRESSAVG: 48498000 58.3057 1.93625 -24.6411 1.93625 -95.0997 44.5377 -24.6411 44.5377 18.127 GPRESSAVG: 48498000 59.1091 1.31999 -25.4053 1.68803 -93.7118 43.3183 -25.2148 43.7807 17.8458 TIMING: 48498000 CPU: 51075.1, 0.0084381/step Wall: 51075.1, 0.0084381/step, 3.52056 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48498000 1851.1536 10235.8015 6822.4733 86.0423 -67837.5844 -622.1994 0.0000 0.0000 21972.9236 -27491.3895 310.5584 -49464.3131 -27332.7816 308.4456 136.3190 131.8590 311827.6119 -6.2223 -5.5856 PRESSURE: 48498500 -515.065 -105.914 4.41901 -105.914 -851.794 -14.5392 4.41901 -14.5392 -115.043 GPRESSURE: 48498500 -340.858 -112.307 -141.543 -131.925 -876.44 56.5428 69.0625 -156.576 -170.653 PRESSAVG: 48498500 44.1323 2.50941 -59.1937 2.50941 26.9153 -16.786 -59.1937 -16.786 41.7666 GPRESSAVG: 48498500 45.5258 2.79796 -60.7328 1.60802 26.4179 -17.5457 -60.2052 -15.2827 40.8498 TIMING: 48498500 CPU: 51079.3, 0.00846644/step Wall: 51079.3, 0.00846644/step, 3.53121 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48498500 1845.7924 10416.9061 6920.8196 85.5343 -67890.4793 -608.5669 0.0000 0.0000 21975.2098 -27254.7839 310.5908 -49229.9938 -27081.9967 309.8020 -493.9674 -462.6504 310654.7985 37.6047 37.5978 PRESSURE: 48499000 -501.999 -115.278 -356.586 -115.278 -502.455 -114.423 -356.586 -114.423 -95.512 GPRESSURE: 48499000 -572.625 -52.0832 -388.584 20.5733 -332.374 -95.9065 -265.228 -11.986 -82.5644 PRESSAVG: 48499000 58.4917 -29.963 11.1349 -29.963 -22.8716 -45.2076 11.1349 -45.2076 4.49703 GPRESSAVG: 48499000 58.7065 -29.6168 12.0057 -29.4097 -22.5387 -46.2724 12.134 -44.8414 2.38645 TIMING: 48499000 CPU: 51083.6, 0.00853991/step Wall: 51083.6, 0.00853991/step, 3.56067 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48499000 1868.1106 10293.4586 6917.0408 79.3338 -67950.4595 -638.6669 0.0000 0.0000 21913.3161 -27517.8665 309.7160 -49431.1826 -27340.5212 309.6417 -366.6553 -329.1877 310742.0506 13.3724 12.8514 LDB: ============= START OF LOAD BALANCING ============== 51086.4 LDB: ============== END OF LOAD BALANCING =============== 51086.4 LDB: =============== DONE WITH MIGRATION ================ 51086.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51086.8 LDB: Largest compute 1194 load 0.043337 is 14.5% of average load 0.298974 LDB: Average compute 0.010227 is 3.4% of average load 0.298974 LDB: TIME 51086.8 LOAD: AVG 0.298974 MAX 0.327156 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51086.8 LOAD: AVG 0.298974 MAX 0.327156 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51086.8 LOAD: AVG 0.298974 MAX 0.315377 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51086.8 LDB: =============== DONE WITH MIGRATION ================ 51086.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48499500 -123.62 463.321 -32.3273 463.321 261.646 -106.262 -32.3273 -106.262 189.689 GPRESSURE: 48499500 -129.411 329.042 32.4307 341.335 248.236 -92.9014 -155.17 -49.4217 274.405 PRESSAVG: 48499500 64.9994 7.76364 -0.638131 7.76364 -54.6968 2.25093 -0.638131 2.25093 -24.9786 GPRESSAVG: 48499500 64.6773 7.10453 0.247813 7.71038 -55.5405 4.62716 -2.76467 2.57069 -26.2107 TIMING: 48499500 CPU: 51087.8, 0.00847757/step Wall: 51087.8, 0.00847757/step, 3.5335 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48499500 1798.1967 10457.3972 6842.0510 81.3547 -67893.1943 -586.4146 0.0000 0.0000 21880.3971 -27420.2122 309.2507 -49300.6093 -27252.1584 310.5207 109.2385 131.0771 312064.8259 -4.8920 -5.6913 PRESSURE: 48500000 232.579 -151.096 79.8185 -151.096 -176.565 182.236 79.8185 182.236 -99.6522 GPRESSURE: 48500000 270.86 -155.014 -36.7151 -152.153 -275.143 132.992 110.525 182.499 -35.0517 PRESSAVG: 48500000 27.4923 19.0299 -46.2603 19.0299 -29.9607 19.9628 -46.2603 19.9628 -0.0499714 GPRESSAVG: 48500000 28.3529 19.9074 -48.5049 19.7138 -30.6577 19.8349 -46.4013 19.4513 -0.231965 TIMING: 48500000 CPU: 51092, 0.00840879/step Wall: 51092, 0.00840879/step, 3.50366 hours remaining, 3881.757812 MB of memory 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 1913.2816 10411.9803 6826.8464 86.6868 -67902.3783 -542.2944 0.0000 0.0000 21892.7699 -27313.1077 309.4256 -49205.8776 -27152.3200 309.8714 -14.5460 -13.1114 311274.0016 -0.8395 -0.8456 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48500000 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: 48500500 138.378 -511.449 175.32 -511.449 1136.68 -265.104 175.32 -265.104 651.914 GPRESSURE: 48500500 40.663 -381.124 150.262 -308.978 1156.92 -252.709 5.07116 -280.827 761.635 PRESSAVG: 48500500 34.0287 12.7227 -31.5438 12.7227 -34.2312 -36.1595 -31.5438 -36.1595 -20.2885 GPRESSAVG: 48500500 32.6142 12.2259 -30.3928 11.3493 -32.3945 -34.9998 -32.5026 -36.6042 -19.3938 TIMING: 48500500 CPU: 51096.3, 0.00846969/step Wall: 51096.3, 0.00846969/step, 3.52786 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48500500 1821.0520 10404.5283 6828.8947 72.2806 -67637.5465 -758.1197 0.0000 0.0000 21923.8477 -27345.0628 309.8648 -49268.9105 -27176.5638 309.5825 642.3235 653.0738 310409.0552 -6.8303 -6.3914 LDB: ============= START OF LOAD BALANCING ============== 51099.9 LDB: ============== END OF LOAD BALANCING =============== 51099.9 LDB: =============== DONE WITH MIGRATION ================ 51099.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51100.3 LDB: Largest compute 1414 load 0.042519 is 14.2% of average load 0.299845 LDB: Average compute 0.010209 is 3.4% of average load 0.299845 LDB: TIME 51100.3 LOAD: AVG 0.299845 MAX 0.324021 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51100.3 LOAD: AVG 0.299845 MAX 0.324021 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51100.3 LOAD: AVG 0.299845 MAX 0.316253 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51100.3 LDB: =============== DONE WITH MIGRATION ================ 51100.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48501000 -645.538 179.657 -169.738 179.657 -127.492 -17.4615 -169.738 -17.4615 -373.245 GPRESSURE: 48501000 -672.875 129.039 -173.72 7.28644 9.18007 11.1394 -186.43 -4.31078 -429.001 PRESSAVG: 48501000 -8.79253 -16.0599 -11.1112 -16.0599 36.5988 13.2665 -11.1112 13.2665 -14.6726 GPRESSAVG: 48501000 -6.85337 -14.0263 -12.0854 -17.5076 37.4485 12.417 -11.496 13.7434 -16.5227 TIMING: 48501000 CPU: 51100.5, 0.00843716/step Wall: 51100.5, 0.00843716/step, 3.51314 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48501000 1925.1485 10243.4636 6834.9723 81.9003 -67529.8646 -726.0944 0.0000 0.0000 21837.1596 -27333.3148 308.6396 -49170.4744 -27165.7766 309.4496 -382.0918 -364.2319 311893.0162 4.3779 4.6908 PRESSURE: 48501500 249.445 -146.782 200.431 -146.782 151.43 -273.606 200.431 -273.606 38.5891 GPRESSURE: 48501500 70.0833 -271.66 139.098 -41.012 303.845 -130.666 112.959 -256.398 156.637 PRESSAVG: 48501500 74.4612 62.6368 -70.3148 62.6368 -26.2419 3.77758 -70.3148 3.77758 22.5435 GPRESSAVG: 48501500 74.6478 60.7929 -70.5891 64.6427 -27.4357 2.29836 -71.2356 3.46697 22.2133 TIMING: 48501500 CPU: 51104.7, 0.00836742/step Wall: 51104.7, 0.00836742/step, 3.48294 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48501500 1824.3725 10347.2058 6863.5892 83.0623 -67743.5813 -637.5947 0.0000 0.0000 21894.1062 -27368.8399 309.4445 -49262.9461 -27197.3513 309.7757 146.4881 176.8550 309741.0931 23.5876 23.1418 PRESSURE: 48502000 -128.979 -98.3926 268.44 -98.3926 -113.741 441.947 268.44 441.947 870.197 GPRESSURE: 48502000 -4.73881 -156.833 161.009 -86.4024 41.8516 387.825 130.629 562.015 622.73 PRESSAVG: 48502000 -1.24735 25.3563 -52.5935 25.3563 -60.6024 -19.7217 -52.5935 -19.7217 24.968 GPRESSAVG: 48502000 0.25738 26.6705 -53.6542 24.3118 -58.7749 -18.4606 -50.5456 -19.3831 23.457 TIMING: 48502000 CPU: 51108.9, 0.00839741/step Wall: 51108.9, 0.00839741/step, 3.49426 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48502000 1826.4545 10287.5447 6839.6181 71.2507 -67520.4188 -788.8939 0.0000 0.0000 21842.3439 -27442.1007 308.7129 -49284.4446 -27283.0624 310.0564 209.1591 219.9476 310824.1203 -12.2939 -11.6868 LDB: ============= START OF LOAD BALANCING ============== 51113.4 LDB: ============== END OF LOAD BALANCING =============== 51113.4 LDB: =============== DONE WITH MIGRATION ================ 51113.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51113.7 LDB: Largest compute 3237 load 0.042093 is 14.1% of average load 0.299405 LDB: Average compute 0.010202 is 3.4% of average load 0.299405 LDB: TIME 51113.7 LOAD: AVG 0.299405 MAX 0.322084 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51113.7 LOAD: AVG 0.299405 MAX 0.322084 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51113.7 LOAD: AVG 0.299405 MAX 0.31537 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51113.7 LDB: =============== DONE WITH MIGRATION ================ 51113.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48502500 -427.235 83.1663 -82.1312 83.1663 176.129 -190.782 -82.1312 -190.782 -92.9998 GPRESSURE: 48502500 -298.79 -43.6489 -140.459 -87.7426 244.955 18.9519 55.3691 -321.184 -257.091 PRESSAVG: 48502500 -1.60705 -40.6432 -23.8372 -40.6432 54.8449 -63.4092 -23.8372 -63.4092 -38.8875 GPRESSAVG: 48502500 -2.50274 -39.395 -24.3898 -42.897 55.2385 -64.0268 -23.5029 -65.1682 -39.0821 TIMING: 48502500 CPU: 51113.1, 0.00843988/step Wall: 51113.1, 0.00843988/step, 3.51076 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48502500 1869.3511 10335.2603 6798.5710 86.5354 -67732.3456 -659.7653 0.0000 0.0000 22022.3590 -27280.0340 311.2571 -49302.3930 -27114.9605 309.6140 -114.7019 -103.6422 311057.0564 4.7834 4.5512 PRESSURE: 48503000 -343.381 98.5314 -345.361 98.5314 -210.849 -87.0247 -345.361 -87.0247 761.592 GPRESSURE: 48503000 -110.476 -49.9051 -261.38 119.468 -227.986 -158.476 -321.731 -171.265 621.339 PRESSAVG: 48503000 -11.8675 -78.913 16.9481 -78.913 2.24851 -7.33687 16.9481 -7.33687 13.6971 GPRESSAVG: 48503000 -12.5154 -77.8476 15.9447 -77.1885 2.32622 -5.88588 16.7198 -9.06704 12.9106 TIMING: 48503000 CPU: 51117.3, 0.00841055/step Wall: 51117.3, 0.00841055/step, 3.49739 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48503000 1809.8391 10332.0500 6840.7078 81.2531 -67617.9201 -727.3890 0.0000 0.0000 21991.3703 -27290.0887 310.8192 -49281.4590 -27124.6053 310.3112 69.1206 94.2923 311307.0973 1.3594 0.9072 PRESSURE: 48503500 -98.2628 -91.9414 -532.5 -91.9414 -682.668 -232.527 -532.5 -232.527 -152.672 GPRESSURE: 48503500 -163.298 -79.6245 -527.779 4.53784 -703.448 -199.073 -296.069 -220.965 42.2743 PRESSAVG: 48503500 9.15679 0.180569 -90.0584 0.180569 -0.164658 -32.1975 -90.0584 -32.1975 -5.03665 GPRESSAVG: 48503500 8.09582 0.00695578 -90.5244 0.0453858 1.69914 -31.8284 -88.2722 -33.6927 -7.14867 TIMING: 48503500 CPU: 51121.5, 0.00841808/step Wall: 51121.5, 0.00841808/step, 3.49935 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48503500 1882.2732 10487.2700 6810.9891 85.3489 -67907.7944 -584.1984 0.0000 0.0000 22093.5515 -27132.5601 312.2634 -49226.1115 -26965.2074 310.4579 -311.2010 -274.8237 311681.6442 1.3185 0.8821 LDB: ============= START OF LOAD BALANCING ============== 51126.8 LDB: ============== END OF LOAD BALANCING =============== 51126.8 LDB: =============== DONE WITH MIGRATION ================ 51126.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51127.2 LDB: Largest compute 103 load 0.041401 is 13.7% of average load 0.301346 LDB: Average compute 0.010252 is 3.4% of average load 0.301346 LDB: TIME 51127.2 LOAD: AVG 0.301346 MAX 0.335742 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51127.2 LOAD: AVG 0.301346 MAX 0.335742 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51127.2 LOAD: AVG 0.301346 MAX 0.317564 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51127.2 LDB: =============== DONE WITH MIGRATION ================ 51127.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48504000 -532.027 55.9292 310.242 55.9292 296.271 -74.0316 310.242 -74.0316 408.089 GPRESSURE: 48504000 -490.906 9.07464 312.258 -41.7367 301.407 -158.039 18.1689 -128.412 439.827 PRESSAVG: 48504000 34.2963 -40.9421 -37.7176 -40.9421 30.5436 17.9795 -37.7176 17.9795 -10.1229 GPRESSAVG: 48504000 33.7967 -41.0693 -38.1997 -40.5864 29.8488 18.5839 -37.4727 19.5524 -12.6203 TIMING: 48504000 CPU: 51125.7, 0.00843066/step Wall: 51125.7, 0.00843066/step, 3.50341 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48504000 1832.5523 10371.4772 6806.0906 80.9151 -68039.0000 -542.6211 0.0000 0.0000 22045.0518 -27445.5341 311.5779 -49490.5859 -27268.9958 310.7126 57.4443 83.4426 311461.5786 18.2390 17.0084 PRESSURE: 48504500 258.053 155.586 -95.7938 155.586 434.132 176.794 -95.7938 176.794 297.435 GPRESSURE: 48504500 289.037 175.057 -214.478 245.914 568.499 60.7953 -21.4862 157.517 147.867 PRESSAVG: 48504500 -83.3473 -18.4459 56.0509 -18.4459 61.0861 -19.4506 56.0509 -19.4506 -2.27533 GPRESSAVG: 48504500 -81.5427 -18.2724 56.1438 -18.3249 60.7267 -21.1975 56.1927 -19.3863 -3.05253 TIMING: 48504500 CPU: 51129.9, 0.00839438/step Wall: 51129.9, 0.00839438/step, 3.48717 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48504500 1828.0771 10317.8264 6813.4456 80.1136 -67837.3411 -539.9701 0.0000 0.0000 22118.8019 -27219.0466 312.6202 -49337.8485 -27042.8557 310.2923 329.8732 335.1345 310911.2312 -8.1788 -7.9562 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 146.048 96.1709 -182.135 96.1709 -17.947 -543.961 -182.135 -543.961 -539.945 GPRESSURE: 48505000 26.2142 305.221 -168.677 -76.2844 196.052 -306.647 -142.947 -407.844 -499.702 PRESSAVG: 48505000 -14.4846 -14.6003 -29.2079 -14.6003 21.1152 -18.4693 -29.2079 -18.4693 21.7708 GPRESSAVG: 48505000 -13.8832 -12.938 -28.2081 -14.2141 20.1037 -20.0739 -29.7414 -16.1828 22.853 TIMING: 48505000 CPU: 51134.1, 0.00841732/step Wall: 51134.1, 0.00841732/step, 3.49553 hours remaining, 3881.757812 MB of memory 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 1888.7212 10362.3184 6825.4793 95.7985 -67640.5166 -702.7590 0.0000 0.0000 22143.3859 -27027.5723 312.9677 -49170.9582 -26853.9946 310.9389 -137.2814 -92.4784 311223.0381 9.4672 9.6912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48505000 PRESSURE: 48505500 -162.837 46.7189 129.565 46.7189 10.5939 -201.606 129.565 -201.606 90.5784 GPRESSURE: 48505500 -159.182 190.751 39.6169 -85.9011 111.99 -100.398 50.8721 -253.042 51.4116 PRESSAVG: 48505500 -51.5224 8.09439 11.9923 8.09439 14.1395 10.8675 11.9923 10.8675 19.0378 GPRESSAVG: 48505500 -50.5554 7.93266 12.328 7.00514 15.2967 12.2685 13.458 9.47665 18.1579 TIMING: 48505500 CPU: 51138.3, 0.00842927/step Wall: 51138.3, 0.00842927/step, 3.49932 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48505500 1915.3652 10356.8308 6833.5891 82.6302 -67967.8045 -408.6340 0.0000 0.0000 22003.8854 -27184.1379 310.9960 -49188.0233 -27008.8507 310.4988 -20.5548 1.4067 311068.0127 -6.1150 -5.7003 LDB: ============= START OF LOAD BALANCING ============== 51140.3 LDB: ============== END OF LOAD BALANCING =============== 51140.3 LDB: =============== DONE WITH MIGRATION ================ 51140.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51140.7 LDB: Largest compute 1260 load 0.041317 is 13.8% of average load 0.299035 LDB: Average compute 0.010213 is 3.4% of average load 0.299035 LDB: TIME 51140.7 LOAD: AVG 0.299035 MAX 0.326423 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51140.7 LOAD: AVG 0.299035 MAX 0.326423 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51140.7 LOAD: AVG 0.299035 MAX 0.315458 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51140.7 LDB: =============== DONE WITH MIGRATION ================ 51140.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48506000 -19.1222 -310.012 -155.95 -310.012 -190.468 39.1917 -155.95 39.1917 -130.966 GPRESSURE: 48506000 -6.90756 -237.199 -157.226 -192.872 -133.809 0.715909 -126.219 133.995 -138.199 PRESSAVG: 48506000 -18.7214 -0.721735 26.398 -0.721735 -15.7858 -38.2455 26.398 -38.2455 23.5674 GPRESSAVG: 48506000 -20.0818 -3.69696 28.435 3.66044 -13.0764 -38.7456 29.6833 -37.5366 24.1929 TIMING: 48506000 CPU: 51142.6, 0.00845907/step Wall: 51142.6, 0.00845907/step, 3.51052 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48506000 1857.9817 10332.3666 6796.7844 72.8656 -67736.2313 -596.0148 0.0000 0.0000 21865.7988 -27406.4490 309.0444 -49272.2478 -27241.6960 309.6010 -113.5188 -92.9717 311776.5500 -3.6466 -2.9884 PRESSURE: 48506500 160.94 144.6 -546.534 144.6 -194.04 373.4 -546.534 373.4 -151.729 GPRESSURE: 48506500 178.337 207.521 -510.137 133.224 -189.363 228.941 -373.831 410.628 -122.562 PRESSAVG: 48506500 -2.48065 32.5176 -8.20266 32.5176 15.3622 41.4149 -8.20266 41.4149 27.46 GPRESSAVG: 48506500 -2.64388 33.0852 -8.54445 32.2733 13.6074 41.7174 -7.66777 40.0552 29.3019 TIMING: 48506500 CPU: 51146.8, 0.00843201/step Wall: 51146.8, 0.00843201/step, 3.49811 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48506500 1849.8525 10274.7394 6816.4458 82.6945 -67485.3922 -667.7285 0.0000 0.0000 21845.5564 -27283.8321 308.7583 -49129.3886 -27121.0729 309.5033 -61.6093 -44.5292 312453.6174 13.4472 13.4218 PRESSURE: 48507000 -307.022 -309.03 64.4576 -309.03 -6.19522 -248.988 64.4576 -248.988 237.478 GPRESSURE: 48507000 -194.424 -300.089 135.937 -140.031 -60.8645 -172.914 -168.939 -193.68 223.651 PRESSAVG: 48507000 -8.72708 -9.92347 5.9285 -9.92347 18.1202 -20.0839 5.9285 -20.0839 8.00575 GPRESSAVG: 48507000 -9.50535 -8.66981 7.72266 -9.56195 15.1593 -19.1555 4.78981 -22.4979 8.78564 TIMING: 48507000 CPU: 51151, 0.00846995/step Wall: 51151, 0.00846995/step, 3.51268 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48507000 1833.7360 10282.8436 6823.1759 79.2114 -67706.1701 -519.9908 0.0000 0.0000 21823.2357 -27383.9583 308.4428 -49207.1940 -27222.2082 309.5910 -25.2465 -10.5458 311672.9886 5.7996 4.8132 LDB: ============= START OF LOAD BALANCING ============== 51153.8 LDB: ============== END OF LOAD BALANCING =============== 51153.8 LDB: =============== DONE WITH MIGRATION ================ 51153.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51154.2 LDB: Largest compute 1194 load 0.044138 is 14.7% of average load 0.300666 LDB: Average compute 0.010245 is 3.4% of average load 0.300666 LDB: TIME 51154.2 LOAD: AVG 0.300666 MAX 0.33404 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51154.2 LOAD: AVG 0.300666 MAX 0.33404 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51154.2 LOAD: AVG 0.300666 MAX 0.316718 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51154.2 LDB: =============== DONE WITH MIGRATION ================ 51154.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48507500 -84.0802 847.048 55.0071 847.048 -232.085 29.7994 55.0071 29.7994 -96.0537 GPRESSURE: 48507500 -46.4737 740.181 219.238 758.801 -207.893 -279.924 13.3301 164.509 -89.5478 PRESSAVG: 48507500 45.7944 67.6456 -6.14731 67.6456 -31.5771 -13.704 -6.14731 -13.704 32.5302 GPRESSAVG: 48507500 46.9683 68.3768 -5.70118 67.4863 -30.8312 -13.9772 -8.58419 -10.3443 32.594 TIMING: 48507500 CPU: 51155.3, 0.0084671/step Wall: 51155.3, 0.0084671/step, 3.51032 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48507500 1853.4719 10247.8984 6823.9698 85.6811 -67768.2520 -623.1375 0.0000 0.0000 21779.1824 -27601.1859 307.8202 -49380.3683 -27428.6901 308.7572 -137.4062 -114.6382 310718.2856 15.5825 16.2437 PRESSURE: 48508000 -551.92 -301.24 94.2532 -301.24 -505.22 30.7122 94.2532 30.7122 -269.032 GPRESSURE: 48508000 -670.361 -294.327 -87.0138 -158.485 -287.515 -57.0156 154.834 -119.072 -220.128 PRESSAVG: 48508000 75.0566 27.3534 33.0749 27.3534 2.54719 18.5776 33.0749 18.5776 7.43691 GPRESSAVG: 48508000 74.873 26.1253 33.4206 27.3473 1.91098 19.2377 32.7046 16.1182 6.17245 TIMING: 48508000 CPU: 51159.5, 0.00844763/step Wall: 51159.5, 0.00844763/step, 3.50107 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48508000 1899.1839 10232.4970 6846.1411 78.1113 -67847.0529 -573.6186 0.0000 0.0000 21993.0026 -27371.7356 310.8422 -49364.7382 -27198.8030 308.8224 -442.0572 -392.6682 310923.7878 28.3469 27.6522 PRESSURE: 48508500 -201.355 79.2164 240.2 79.2164 -232.834 305.892 240.2 305.892 -526.722 GPRESSURE: 48508500 -292.631 42.2236 246.244 -28.1384 -203.907 280.939 179.07 277.666 -402.483 PRESSAVG: 48508500 59.4357 25.5135 39.6657 25.5135 -1.4078 -8.90669 39.6657 -8.90669 12.3302 GPRESSAVG: 48508500 59.7823 26.0803 40.0384 25.5732 -0.535417 -8.71778 41.7381 -5.33598 12.6449 TIMING: 48508500 CPU: 51163.7, 0.00840732/step Wall: 51163.7, 0.00840732/step, 3.4832 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48508500 1884.8158 10350.8848 6829.4985 86.8762 -67544.6340 -773.0413 0.0000 0.0000 21967.7041 -27197.8960 310.4847 -49165.6001 -27014.8540 309.4875 -320.3037 -299.6737 311618.3983 23.4527 23.9639 LDB: ============= START OF LOAD BALANCING ============== 51167.3 LDB: ============== END OF LOAD BALANCING =============== 51167.3 LDB: =============== DONE WITH MIGRATION ================ 51167.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51167.7 LDB: Largest compute 1458 load 0.040718 is 13.6% of average load 0.299029 LDB: Average compute 0.010188 is 3.4% of average load 0.299029 LDB: TIME 51167.7 LOAD: AVG 0.299029 MAX 0.322909 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51167.7 LOAD: AVG 0.299029 MAX 0.322909 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51167.7 LOAD: AVG 0.299029 MAX 0.315283 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51167.7 LDB: =============== DONE WITH MIGRATION ================ 51167.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48509000 -405.715 268.753 -124.33 268.753 144.397 35.3954 -124.33 35.3954 344.585 GPRESSURE: 48509000 -424.947 58.2232 -159.945 371.874 193.961 219.832 -117.477 238.746 423.98 PRESSAVG: 48509000 -9.27744 11.1597 -3.98266 11.1597 55.5585 36.9971 -3.98266 36.9971 5.43836 GPRESSAVG: 48509000 -9.97461 10.5991 -2.4796 12.2666 57.103 39.8998 -4.38794 35.2022 4.99188 TIMING: 48509000 CPU: 51167.9, 0.00841239/step Wall: 51167.9, 0.00841239/step, 3.48413 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48509000 1865.4793 10347.0295 6819.5136 77.5762 -67721.1690 -553.8714 0.0000 0.0000 22062.1185 -27103.3232 311.8191 -49165.4418 -26919.7623 311.1972 27.7559 64.3314 313298.4017 17.2398 17.3734 PRESSURE: 48509500 -329.798 -152.311 -244.485 -152.311 331.539 -297.705 -244.485 -297.705 -79.8777 GPRESSURE: 48509500 -94.6231 6.13221 -194.182 -159.074 228.978 -333.77 -207.839 -9.88601 -169.941 PRESSAVG: 48509500 -73.4216 25.3123 -12.6628 25.3123 27.5111 36.1626 -12.6628 36.1626 -6.66542 GPRESSAVG: 48509500 -73.162 26.1212 -13.7736 25.6824 27.1176 35.955 -8.53106 35.1887 -6.9356 TIMING: 48509500 CPU: 51172.1, 0.00843894/step Wall: 51172.1, 0.00843894/step, 3.49396 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48509500 1850.5360 10420.9689 6819.8784 78.2147 -67708.2434 -653.0311 0.0000 0.0000 22015.0911 -27176.5854 311.1544 -49191.6764 -27002.3967 310.3576 -26.0457 -11.8621 311032.2573 -17.5253 -17.6600 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 -436.335 35.3627 -149.193 35.3627 215.173 214.394 -149.193 214.394 31.5534 GPRESSURE: 48510000 -357.745 257.421 -125.113 57.5775 345.74 234.318 -182.616 286.652 -83.8008 PRESSAVG: 48510000 -1.4593 49.7705 51.958 49.7705 27.2294 33.4905 51.958 33.4905 4.94941 GPRESSAVG: 48510000 -2.8251 50.2688 54.1056 49.3042 25.9289 34.462 50.3016 33.909 7.28283 TIMING: 48510000 CPU: 51176.4, 0.00847879/step Wall: 51176.4, 0.00847879/step, 3.50928 hours remaining, 3881.757812 MB of memory 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 1912.0608 10439.5939 6792.0978 81.8205 -68098.5190 -514.0343 0.0000 0.0000 22065.2001 -27321.7801 311.8627 -49386.9802 -27148.6283 310.9835 -63.2028 -31.9350 311654.5238 10.2398 10.1289 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48510000 LDB: ============= START OF LOAD BALANCING ============== 51180.9 LDB: ============== END OF LOAD BALANCING =============== 51180.9 LDB: =============== DONE WITH MIGRATION ================ 51180.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51181.2 LDB: Largest compute 1194 load 0.047502 is 15.9% of average load 0.299186 LDB: Average compute 0.010220 is 3.4% of average load 0.299186 LDB: TIME 51181.2 LOAD: AVG 0.299186 MAX 0.324176 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51181.2 LOAD: AVG 0.299186 MAX 0.324176 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51181.2 LOAD: AVG 0.299186 MAX 0.31539 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51181.2 LDB: =============== DONE WITH MIGRATION ================ 51181.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48510500 -469.455 253.39 -75.8052 253.39 -71.3612 -50.1955 -75.8052 -50.1955 238.57 GPRESSURE: 48510500 -330.432 108.28 -106.747 49.2029 -22.5343 -133.96 -69.8091 58.196 59.519 PRESSAVG: 48510500 -72.416 16.0554 6.27085 16.0554 54.1501 -29.6371 6.27085 -29.6371 -30.6679 GPRESSAVG: 48510500 -70.6616 15.1906 5.84001 17.1741 54.4817 -28.5673 5.48841 -28.8115 -31.222 TIMING: 48510500 CPU: 51180.6, 0.00849816/step Wall: 51180.6, 0.00849817/step, 3.51612 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48510500 1888.3882 10450.9421 6740.7005 92.5529 -67562.9797 -790.4653 0.0000 0.0000 21953.2300 -27227.6312 310.2801 -49180.8612 -27058.1622 310.5862 -100.7488 -97.8158 311056.3400 -16.3113 -15.8006 PRESSURE: 48511000 91.9898 314.407 -395.308 314.407 -401.495 -81.233 -395.308 -81.233 514.62 GPRESSURE: 48511000 -70.6769 182.196 -180.867 97.8747 -308.104 -70.8108 -322.522 -77.8929 660.04 PRESSAVG: 48511000 -42.6004 52.0335 -69.5362 52.0335 44.1769 26.0355 -69.5362 26.0355 23.2585 GPRESSAVG: 48511000 -43.3254 51.2021 -67.56 53.2323 44.4029 25.675 -69.7289 27.3979 25.3353 TIMING: 48511000 CPU: 51184.8, 0.00843205/step Wall: 51184.8, 0.00843205/step, 3.48759 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48511000 1882.3624 10446.2298 6823.5098 74.6264 -67686.7931 -620.8930 0.0000 0.0000 21815.3412 -27265.6165 308.3312 -49080.9577 -27098.7070 310.3538 68.3715 93.7530 312687.3976 8.2783 8.8043 PRESSURE: 48511500 215.131 174.552 -87.7172 174.552 50.3835 -207.368 -87.7172 -207.368 -594.254 GPRESSURE: 48511500 383.953 245.733 -106.738 204.128 -40.0638 -99.3015 -119.199 -264.772 -553.358 PRESSAVG: 48511500 42.7754 17.0441 19.1819 17.0441 -34.5372 7.10994 19.1819 7.10994 -6.43691 GPRESSAVG: 48511500 45.1918 16.8828 17.8876 18.3279 -35.0396 6.46929 18.4564 3.1052 -7.26956 TIMING: 48511500 CPU: 51189, 0.00843855/step Wall: 51189, 0.00843855/step, 3.48911 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48511500 1897.0175 10221.8920 6820.9759 89.3593 -67790.7264 -538.0449 0.0000 0.0000 22015.8677 -27283.6588 311.1654 -49299.5265 -27103.4742 309.8143 -109.5800 -69.8228 310583.8198 0.6004 0.9609 LDB: ============= START OF LOAD BALANCING ============== 51194.4 LDB: ============== END OF LOAD BALANCING =============== 51194.4 LDB: =============== DONE WITH MIGRATION ================ 51194.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51194.7 LDB: Largest compute 140 load 0.040846 is 13.6% of average load 0.300227 LDB: Average compute 0.010251 is 3.4% of average load 0.300227 LDB: TIME 51194.7 LOAD: AVG 0.300227 MAX 0.324952 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51194.7 LOAD: AVG 0.300227 MAX 0.324952 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51194.7 LOAD: AVG 0.300227 MAX 0.3165 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51194.7 LDB: =============== DONE WITH MIGRATION ================ 51194.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48512000 131.377 256.871 183.738 256.871 176.218 70.7588 183.738 70.7588 293.594 GPRESSURE: 48512000 190.658 91.3002 293.036 215.254 74.7534 47.618 129.502 59.7757 351.825 PRESSAVG: 48512000 30.7685 68.7747 -37.9045 68.7747 -31.0553 33.2974 -37.9045 33.2974 -6.00606 GPRESSAVG: 48512000 31.5113 67.5683 -38.2647 68.67 -31.4518 34.0449 -37.1206 32.5184 -5.75371 TIMING: 48512000 CPU: 51193.3, 0.00848443/step Wall: 51193.3, 0.00848443/step, 3.5069 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48512000 1819.4811 10307.2032 6794.7224 89.8753 -67564.5304 -675.9782 0.0000 0.0000 21922.5894 -27306.6371 309.8470 -49229.2265 -27136.1996 309.7082 200.3964 205.7455 311190.5095 -2.0976 -1.8981 PRESSURE: 48512500 59.1558 -5.2037 339.564 -5.2037 613.472 232.356 339.564 232.356 495.778 GPRESSURE: 48512500 345.615 9.81248 447.489 95.3228 446.341 215.972 435.669 432.948 392.097 PRESSAVG: 48512500 37.7666 -12.4603 -31.4396 -12.4603 38.218 62.689 -31.4396 62.689 -3.72415 GPRESSAVG: 48512500 38.734 -10.3093 -30.7061 -13.2722 37.4303 62.3988 -31.4449 65.0923 -3.74971 TIMING: 48512500 CPU: 51197.5, 0.00848412/step Wall: 51197.5, 0.00848412/step, 3.50559 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48512500 1922.1655 10398.6467 6840.8076 84.6263 -67636.4804 -642.5941 0.0000 0.0000 22002.2584 -27030.5701 310.9731 -49032.8285 -26864.7704 310.5748 389.4685 394.6843 310801.2943 24.0868 24.1382 PRESSURE: 48513000 -957.948 -502.948 -14.5752 -502.948 -196.78 333.281 -14.5752 333.281 -14.0085 GPRESSURE: 48513000 -838.484 -394.406 38.6723 -335.959 -229.151 482.397 60.2774 304.251 -72.3214 PRESSAVG: 48513000 12.5517 10.282 0.116646 10.282 40.1354 -31.2346 0.116646 -31.2346 -12.5595 GPRESSAVG: 48513000 13.1476 9.22645 -1.17239 9.91103 42.7999 -30.0337 -1.05231 -30.0362 -12.9119 TIMING: 48513000 CPU: 51201.7, 0.00844084/step Wall: 51201.7, 0.00844084/step, 3.48654 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48513000 1923.1393 10288.1969 6815.7793 75.3349 -67710.9490 -633.0688 0.0000 0.0000 22036.8284 -27204.7390 311.4617 -49241.5674 -27021.7974 311.3969 -389.5787 -379.9854 310511.6938 13.3758 14.3452 PRESSURE: 48513500 -169.562 69.0234 -45.0326 69.0234 -199.366 -204.921 -45.0326 -204.921 -46.5023 GPRESSURE: 48513500 -164.343 -31.4738 16.464 -26.6002 -222.506 -271.282 21.6281 -181.186 35.7414 PRESSAVG: 48513500 -24.4201 -31.7736 -64.5542 -31.7736 -18.9228 16.674 -64.5542 16.674 15.0705 GPRESSAVG: 48513500 -25.0065 -30.9816 -63.4633 -33.4604 -20.9015 17.7879 -64.8179 18.0925 15.6332 TIMING: 48513500 CPU: 51206, 0.00848063/step Wall: 51206, 0.00848063/step, 3.5018 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48513500 1918.9497 10267.0866 6810.4103 82.0702 -67379.8161 -743.4760 0.0000 0.0000 22047.6609 -26997.1143 311.6148 -49044.7752 -26827.3821 311.2686 -138.4769 -117.0356 312425.8382 -9.4241 -10.0916 LDB: ============= START OF LOAD BALANCING ============== 51208 LDB: ============== END OF LOAD BALANCING =============== 51208 LDB: =============== DONE WITH MIGRATION ================ 51208 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51208.3 LDB: Largest compute 1194 load 0.041953 is 14.0% of average load 0.299879 LDB: Average compute 0.010230 is 3.4% of average load 0.299879 LDB: TIME 51208.3 LOAD: AVG 0.299879 MAX 0.32512 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51208.3 LOAD: AVG 0.299879 MAX 0.32512 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51208.3 LOAD: AVG 0.299879 MAX 0.31564 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51208.3 LDB: =============== DONE WITH MIGRATION ================ 51208.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48514000 182.313 120.105 -287.883 120.105 271.696 507.27 -287.883 507.27 263.317 GPRESSURE: 48514000 151.553 81.3731 -195.69 199.054 336.387 435.258 -299.62 484.154 296.763 PRESSAVG: 48514000 -27.0787 58.346 -72.1747 58.346 -5.14033 18.0371 -72.1747 18.0371 18.2718 GPRESSAVG: 48514000 -26.9534 60.3512 -72.2854 62.0038 -4.92399 18.0298 -71.7007 17.5149 18.7132 TIMING: 48514000 CPU: 51210.2, 0.00847607/step Wall: 51210.2, 0.00847607/step, 3.49873 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48514000 1866.6759 10311.4368 6820.1849 79.5253 -67703.7315 -539.9268 0.0000 0.0000 21891.1654 -27274.6699 309.4029 -49165.8353 -27111.1325 310.8546 239.1088 261.5679 310693.3187 -4.6491 -4.3881 PRESSURE: 48514500 250.873 -42.0924 -6.93938 -42.0924 517.292 308.508 -6.93938 308.508 123.312 GPRESSURE: 48514500 292.629 106.246 -102.565 -50.5755 619.864 251.801 40.7614 136.111 16.9175 PRESSAVG: 48514500 28.2028 63.427 -34.0883 63.427 -28.45 26.3796 -34.0883 26.3796 11.5592 GPRESSAVG: 48514500 27.4193 62.1745 -35.3752 62.3276 -29.625 26.005 -33.9729 26.3961 12.1345 TIMING: 48514500 CPU: 51214.4, 0.0084241/step Wall: 51214.4, 0.0084241/step, 3.47611 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48514500 1871.6107 10309.0500 6836.8928 75.5410 -67673.8874 -611.3626 0.0000 0.0000 22078.4837 -27113.6718 312.0504 -49192.1555 -26933.8719 310.3731 297.1589 309.8036 311146.1023 3.7706 3.3096 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 174.874 197.855 -227.116 197.855 52.0499 -26.8172 -227.116 -26.8172 92.4024 GPRESSURE: 48515000 190.384 232.335 -248.651 8.43326 96.9075 -231.408 -356.961 36.1952 134.323 PRESSAVG: 48515000 104.929 -41.4305 -73.5239 -41.4305 -118.873 -4.72327 -73.5239 -4.72327 -13.1227 GPRESSAVG: 48515000 103.986 -39.3669 -74.5541 -40.4154 -117.375 -3.28734 -74.54 -5.34308 -11.6613 TIMING: 48515000 CPU: 51218.8, 0.00865059/step Wall: 51218.8, 0.00865059/step, 3.56837 hours remaining, 3881.757812 MB of memory 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 1896.1766 10422.2626 6828.9634 72.0850 -67842.7238 -428.3189 0.0000 0.0000 21995.5874 -27055.9678 310.8788 -49051.5552 -26893.9555 310.7680 106.4420 140.5383 311359.6368 -9.0224 -8.3499 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48515000 LDB: ============= START OF LOAD BALANCING ============== 51221.6 LDB: ============== END OF LOAD BALANCING =============== 51221.6 LDB: =============== DONE WITH MIGRATION ================ 51221.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51221.9 LDB: Largest compute 140 load 0.046328 is 15.4% of average load 0.300830 LDB: Average compute 0.010178 is 3.4% of average load 0.300830 LDB: TIME 51221.9 LOAD: AVG 0.30083 MAX 0.328034 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51221.9 LOAD: AVG 0.30083 MAX 0.328034 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51221.9 LOAD: AVG 0.30083 MAX 0.317357 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51221.9 LDB: =============== DONE WITH MIGRATION ================ 51221.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48515500 -308.092 -127.893 167.315 -127.893 321.206 112.647 167.315 112.647 -76.9647 GPRESSURE: 48515500 -291.155 -177.766 228.598 -274.84 550.861 75.9608 103.269 -200.856 -231.732 PRESSAVG: 48515500 62.3832 31.8496 -61.1402 31.8496 -73.6663 -27.6209 -61.1402 -27.6209 -8.2093 GPRESSAVG: 48515500 63.5412 29.1943 -60.1431 34.4464 -73.0917 -28.1029 -62.2578 -26.0579 -6.43194 TIMING: 48515500 CPU: 51223, 0.00847999/step Wall: 51223, 0.00847999/step, 3.49682 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48515500 1875.7041 10339.8587 6836.9922 82.8314 -67733.1035 -511.3471 0.0000 0.0000 22036.5302 -27072.5340 311.4574 -49109.0642 -26896.7185 311.9615 -21.2837 9.3248 311638.7265 -6.4975 -5.3275 PRESSURE: 48516000 -497.061 27.7147 68.5118 27.7147 677.64 -121.606 68.5118 -121.606 258.497 GPRESSURE: 48516000 -255.983 130.308 -22.5416 122.176 432.473 -174.313 -74.0146 76.6477 348.39 PRESSAVG: 48516000 58.6 8.73133 23.6955 8.73133 -96.022 24.1059 23.6955 24.1059 19.584 GPRESSAVG: 48516000 56.0031 8.47379 23.0034 11.6787 -95.7901 26.6187 24.4088 26.4537 19.7928 TIMING: 48516000 CPU: 51227.2, 0.00843101/step Wall: 51227.2, 0.00843101/step, 3.47545 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48516000 1827.7230 10394.6648 6823.2583 83.3626 -67949.9425 -468.8467 0.0000 0.0000 21925.3691 -27364.4114 309.8863 -49289.7805 -27195.1387 310.1862 146.3588 174.9598 310708.1686 -5.9460 -6.6647 PRESSURE: 48516500 -631.312 59.0136 -142.552 59.0136 -696.576 389.423 -142.552 389.423 -647.753 GPRESSURE: 48516500 -638.431 71.9061 -42.6676 -29.8955 -674.695 386.032 -107.63 212.062 -619.78 PRESSAVG: 48516500 49.6666 32.3731 -16.8888 32.3731 -96.6196 57.5858 -16.8888 57.5858 13.7519 GPRESSAVG: 48516500 50.7969 32.7377 -17.4953 31.0985 -95.8449 58.3036 -20.3799 56.1208 14.189 TIMING: 48516500 CPU: 51231.4, 0.00845484/step Wall: 51231.4, 0.00845484/step, 3.4841 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48516500 1854.7026 10364.5116 6887.2601 92.8694 -67727.9421 -676.3345 0.0000 0.0000 21963.9671 -27240.9658 310.4319 -49204.9329 -27063.5414 310.4372 -658.5469 -644.3021 312228.5419 -11.0670 -10.2863 LDB: ============= START OF LOAD BALANCING ============== 51235.1 LDB: ============== END OF LOAD BALANCING =============== 51235.1 LDB: =============== DONE WITH MIGRATION ================ 51235.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51235.5 LDB: Largest compute 1194 load 0.044889 is 15.0% of average load 0.299088 LDB: Average compute 0.010214 is 3.4% of average load 0.299088 LDB: TIME 51235.5 LOAD: AVG 0.299088 MAX 0.330446 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51235.5 LOAD: AVG 0.299088 MAX 0.330446 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51235.5 LOAD: AVG 0.299088 MAX 0.315419 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51235.5 LDB: =============== DONE WITH MIGRATION ================ 51235.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48517000 -327.42 2.06162 368.278 2.06162 366.887 -137.494 368.278 -137.494 -51.8053 GPRESSURE: 48517000 -245.017 -30.7172 340.206 56.405 414.993 -151.245 404.617 48.1898 -58.5538 PRESSAVG: 48517000 58.8908 12.0056 -23.7309 12.0056 -63.8959 -35.8061 -23.7309 -35.8061 -7.31422 GPRESSAVG: 48517000 59.1142 13.4617 -21.546 12.0595 -65.7948 -36.259 -25.8438 -33.1932 -6.34692 TIMING: 48517000 CPU: 51235.7, 0.00849054/step Wall: 51235.7, 0.00849054/step, 3.49763 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48517000 1857.9347 10300.7241 6883.0868 87.3392 -67791.2019 -596.7410 0.0000 0.0000 21795.8288 -27463.0292 308.0554 -49258.8580 -27289.3428 310.2648 -4.1128 37.1409 311664.1195 -4.1064 -4.3425 PRESSURE: 48517500 -313.846 -100.337 178.144 -100.337 -191.061 -303.351 178.144 -303.351 -838.06 GPRESSURE: 48517500 -326.856 -87.0014 -122.793 -265.442 -169.546 -88.1195 -46.4102 -54.0573 -658.955 PRESSAVG: 48517500 -32.5158 2.83016 -10.04 2.83016 6.44252 5.77184 -10.04 5.77184 29.7433 GPRESSAVG: 48517500 -33.4676 4.48512 -12.2622 0.140431 6.94929 6.95121 -10.2168 5.21177 29.8716 TIMING: 48517500 CPU: 51239.9, 0.00849045/step Wall: 51239.9, 0.00849045/step, 3.49642 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48517500 1883.3174 10377.2334 6786.3016 74.8828 -67783.9241 -648.9853 0.0000 0.0000 21957.4293 -27353.7449 310.3395 -49311.1742 -27183.5126 309.4721 -447.6559 -385.1190 311191.3697 1.2234 1.1178 PRESSURE: 48518000 -559.111 -402.299 119.735 -402.299 392.026 -127.285 119.735 -127.285 -208.666 GPRESSURE: 48518000 -547.242 -120.194 187.704 -251.563 349.61 -218.827 102.05 -113.859 -148.249 PRESSAVG: 48518000 -26.885 62.7118 11.2515 62.7118 17.5788 19.5645 11.2515 19.5645 2.70028 GPRESSAVG: 48518000 -28.5522 62.2644 10.2936 61.8882 17.4659 17.7417 12.1744 17.189 3.37613 TIMING: 48518000 CPU: 51244.2, 0.00848285/step Wall: 51244.2, 0.00848285/step, 3.49211 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48518000 1902.2661 10429.6067 6826.8417 101.2868 -67911.3581 -528.3519 0.0000 0.0000 21725.4948 -27454.2139 307.0614 -49179.7087 -27285.7754 309.7565 -125.2507 -115.2938 310193.8752 -2.2020 -2.5701 LDB: ============= START OF LOAD BALANCING ============== 51248.7 LDB: ============== END OF LOAD BALANCING =============== 51248.7 LDB: =============== DONE WITH MIGRATION ================ 51248.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51249 LDB: Largest compute 1194 load 0.044359 is 14.8% of average load 0.300538 LDB: Average compute 0.010290 is 3.4% of average load 0.300538 LDB: TIME 51249 LOAD: AVG 0.300538 MAX 0.330818 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51249 LOAD: AVG 0.300538 MAX 0.330818 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51249 LOAD: AVG 0.300538 MAX 0.316911 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51249 LDB: =============== DONE WITH MIGRATION ================ 51249 Info: useSync: 1 useProxySync: 0 PRESSURE: 48518500 -178.461 188.521 32.9691 188.521 -408.63 301.307 32.9691 301.307 -7.19597 GPRESSURE: 48518500 -258.932 400.592 223.01 161.671 -407.729 342.223 -142.392 108.19 187.231 PRESSAVG: 48518500 -58.6507 29.3398 9.034 29.3398 44.2419 36.155 9.034 36.155 36.5686 GPRESSAVG: 48518500 -55.9723 28.1055 11.9062 30.2729 46.1904 35.4288 8.32376 35.6599 35.9278 TIMING: 48518500 CPU: 51248.4, 0.00848579/step Wall: 51248.4, 0.00848579/step, 3.49214 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48518500 1843.4050 10395.4595 6862.7503 81.6865 -67945.0491 -699.0248 0.0000 0.0000 21887.9899 -27572.7827 309.3580 -49460.7726 -27390.7212 309.0441 -198.0957 -159.8100 309626.0558 7.3866 8.7153 PRESSURE: 48519000 2.67012 -209.247 26.3754 -209.247 -27.9358 233.762 26.3754 233.762 112.853 GPRESSURE: 48519000 -25.0111 -154.814 195.608 -278.87 26.2408 161.835 -30.3458 114.728 178.301 PRESSAVG: 48519000 52.2543 70.1303 32.0375 70.1303 23.1088 -30.0221 32.0375 -30.0221 -5.0526 GPRESSAVG: 48519000 52.4132 68.6607 32.8424 68.5254 22.7896 -28.9408 31.8235 -30.3894 -4.01707 TIMING: 48519000 CPU: 51252.7, 0.00852436/step Wall: 51252.7, 0.00852436/step, 3.50683 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48519000 1816.0014 10369.1046 6885.5024 85.0018 -68146.6820 -536.3015 0.0000 0.0000 21813.4454 -27713.9280 308.3044 -49527.3734 -27543.3961 308.7704 29.1958 59.8436 310936.2186 23.4368 23.7286 PRESSURE: 48519500 -332.108 -222.406 339.86 -222.406 -277.744 208.532 339.86 208.532 -85.2258 GPRESSURE: 48519500 -326.443 -175.989 315.651 21.1027 -209.162 63.1113 256.092 90.4164 -96.9366 PRESSAVG: 48519500 124.214 78.6485 3.67853 78.6485 -121.391 15.1743 3.67853 15.1743 -0.236253 GPRESSAVG: 48519500 126.355 77.8307 2.76505 78.8016 -122.64 13.1192 1.6082 17.5542 -0.195018 TIMING: 48519500 CPU: 51256.9, 0.00845237/step Wall: 51256.9, 0.00845237/step, 3.47604 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48519500 1899.4664 10285.2799 6843.0256 88.6908 -67908.6996 -680.4896 0.0000 0.0000 21964.0992 -27508.6274 310.4337 -49472.7266 -27334.8205 309.9734 -231.6925 -210.8473 309559.6859 0.8624 1.1733 LDB: ============= START OF LOAD BALANCING ============== 51262.3 LDB: ============== END OF LOAD BALANCING =============== 51262.3 LDB: =============== DONE WITH MIGRATION ================ 51262.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51262.6 LDB: Largest compute 140 load 0.041999 is 14.0% of average load 0.299660 LDB: Average compute 0.010264 is 3.4% of average load 0.299660 LDB: TIME 51262.6 LOAD: AVG 0.29966 MAX 0.322211 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51262.6 LOAD: AVG 0.29966 MAX 0.322211 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51262.6 LOAD: AVG 0.29966 MAX 0.316098 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51262.6 LDB: =============== DONE WITH MIGRATION ================ 51262.6 Info: useSync: 1 useProxySync: 0 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 388.652 -6.61972 -143.079 -6.61972 138.338 522.122 -143.079 522.122 1136.2 GPRESSURE: 48520000 535.625 -54.2777 -62.7139 119.429 48.3301 606.886 -180.166 381.338 1145.95 PRESSAVG: 48520000 67.4055 48.1463 -51.1194 48.1463 -45.1344 13.9692 -51.1194 13.9692 -18.2505 GPRESSAVG: 48520000 70.3362 48.9047 -51.5708 48.4191 -44.1358 15.1947 -49.3556 13.8495 -19.1195 TIMING: 48520000 CPU: 51261.2, 0.00853834/step Wall: 51261.2, 0.00853834/step, 3.51021 hours remaining, 3881.757812 MB of memory 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 1817.4330 10229.3863 6846.9573 88.7171 -67901.5212 -550.0891 0.0000 0.0000 21929.1190 -27539.9976 309.9393 -49469.1167 -27363.9403 309.9056 554.3949 576.6333 309358.7631 1.3402 2.3603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48520000 PRESSURE: 48520500 708.586 49.9079 -250.748 49.9079 418.823 -147.589 -250.748 -147.589 -39.9737 GPRESSURE: 48520500 616.189 24.0849 -387.797 -12.4631 487.646 -263.162 -152.153 -123.437 39.0311 PRESSAVG: 48520500 -8.19279 -11.2071 -42.5057 -11.2071 44.7707 -21.4073 -42.5057 -21.4073 3.01357 GPRESSAVG: 48520500 -6.35578 -10.3902 -43.432 -10.58 45.3805 -21.173 -41.745 -21.0848 1.60038 TIMING: 48520500 CPU: 51265.4, 0.00842673/step Wall: 51265.4, 0.00842673/step, 3.46315 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48520500 1868.2943 10446.4688 6880.5661 85.3946 -68214.2904 -500.2821 0.0000 0.0000 21839.7947 -27594.0539 308.6768 -49433.8486 -27425.7829 309.2005 362.4783 380.9551 309721.2992 13.1972 13.5417 PRESSURE: 48521000 256.426 221.832 -108.039 221.832 -67.0933 425.377 -108.039 425.377 147.204 GPRESSURE: 48521000 209.997 200.061 -256.043 7.92993 -25.4236 471.407 -265.888 442.817 172.613 PRESSAVG: 48521000 47.7587 7.81434 -23.74 7.81434 -45.2937 5.82507 -23.74 5.82507 17.0678 GPRESSAVG: 48521000 48.0712 9.5956 -24.6444 6.86461 -45.1624 8.05309 -22.1505 4.29059 16.0576 TIMING: 48521000 CPU: 51269.6, 0.00851387/step Wall: 51269.6, 0.00851387/step, 3.49778 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48521000 1795.6654 10425.4453 6846.1346 77.2265 -68008.3777 -590.4415 0.0000 0.0000 21827.2672 -27627.0802 308.4998 -49454.3473 -27461.1109 308.7889 112.1788 119.0623 309981.3214 6.5109 6.3222 PRESSURE: 48521500 5.14163 131.899 30.368 131.899 203.466 -130.338 30.368 -130.338 -12.1033 GPRESSURE: 48521500 34.3163 26.774 36.5612 219.317 202.145 -323.789 -60.4979 -71.5179 -13.301 PRESSAVG: 48521500 60.9293 60.3518 -24.8458 60.3518 -52.5964 -21.6778 -24.8458 -21.6778 -55.9817 GPRESSAVG: 48521500 61.6188 60.8063 -25.538 59.1084 -54.5554 -22.7977 -27.1327 -22.0185 -57.4523 TIMING: 48521500 CPU: 51273.9, 0.0084299/step Wall: 51273.9, 0.0084299/step, 3.46211 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48521500 1864.4933 10367.5058 6857.8583 75.4517 -68147.4722 -425.9896 0.0000 0.0000 21827.6086 -27580.5441 308.5046 -49408.1527 -27410.9364 309.4833 65.5013 74.3869 309744.7522 -15.8829 -16.7963 LDB: ============= START OF LOAD BALANCING ============== 51275.8 LDB: ============== END OF LOAD BALANCING =============== 51275.8 LDB: =============== DONE WITH MIGRATION ================ 51275.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51276.2 LDB: Largest compute 1150 load 0.041505 is 13.7% of average load 0.302069 LDB: Average compute 0.010272 is 3.4% of average load 0.302069 LDB: TIME 51276.2 LOAD: AVG 0.302069 MAX 0.326226 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51276.2 LOAD: AVG 0.302069 MAX 0.326226 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51276.2 LOAD: AVG 0.302069 MAX 0.318434 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51276.2 LDB: =============== DONE WITH MIGRATION ================ 51276.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48522000 27.3447 193.569 -160.135 193.569 -39.329 289.216 -160.135 289.216 299.779 GPRESSURE: 48522000 58.7646 105.251 -247.249 123.441 49.0535 427.356 1.47765 281.634 215.599 PRESSAVG: 48522000 -0.00618896 8.00105 -59.1655 8.00105 26.4528 52.9436 -59.1655 52.9436 -34.4258 GPRESSAVG: 48522000 -0.678387 9.97599 -59.6533 6.98643 26.8844 54.718 -61.2828 51.342 -32.2685 TIMING: 48522000 CPU: 51278.1, 0.00851024/step Wall: 51278.1, 0.00851024/step, 3.49393 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48522000 1869.4985 10250.5580 6870.3906 86.1397 -67827.5702 -613.8075 0.0000 0.0000 21961.6425 -27403.1484 310.3990 -49364.7908 -27225.2344 309.7283 95.9315 107.8057 310913.9582 -2.6597 -2.0208 PRESSURE: 48522500 -240.305 46.4734 267.236 46.4734 -225.59 202.493 267.236 202.493 373.382 GPRESSURE: 48522500 -172.772 64.3614 100.568 127.564 -131.697 184.12 413.395 281.244 305.498 PRESSAVG: 48522500 -12.0713 68.9476 -34.3289 68.9476 -10.5345 -16.7 -34.3289 -16.7 -24.4407 GPRESSAVG: 48522500 -10.2632 66.805 -32.7897 71.6023 -10.3764 -16.7317 -33.1863 -13.8903 -25.3111 TIMING: 48522500 CPU: 51282.4, 0.00848609/step Wall: 51282.4, 0.00848609/step, 3.48283 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48522500 1875.4072 10336.0712 6829.2891 61.2928 -67921.1289 -552.2954 0.0000 0.0000 21887.6538 -27483.7102 309.3533 -49371.3639 -27313.9787 310.4325 -30.8378 0.3429 310269.1173 -15.6822 -15.3169 PRESSURE: 48523000 -322.731 -18.7547 -307.214 -18.7547 -654.271 -129.016 -307.214 -129.016 -921.336 GPRESSURE: 48523000 -282.197 -80.4787 -472.505 -51.4155 -725.736 -54.2825 -124.59 -201.084 -815.677 PRESSAVG: 48523000 36.0109 -10.483 -33.9339 -10.483 39.0655 1.05897 -33.9339 1.05897 18.4925 GPRESSAVG: 48523000 34.9475 -9.76156 -32.3184 -10.9205 39.1664 3.52162 -32.9045 0.89098 16.1869 TIMING: 48523000 CPU: 51286.6, 0.00849958/step Wall: 51286.6, 0.00849958/step, 3.48719 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48523000 1919.7638 10392.2620 6881.7984 79.7575 -67912.6696 -698.4978 0.0000 0.0000 22047.3324 -27290.2532 311.6101 -49337.5857 -27120.6622 311.0908 -632.7794 -607.8700 310450.9665 31.1897 30.1003 LDB: ============= START OF LOAD BALANCING ============== 51289.4 LDB: ============== END OF LOAD BALANCING =============== 51289.4 LDB: =============== DONE WITH MIGRATION ================ 51289.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51289.8 LDB: Largest compute 3032 load 0.040357 is 13.5% of average load 0.300046 LDB: Average compute 0.010241 is 3.4% of average load 0.300046 LDB: TIME 51289.8 LOAD: AVG 0.300046 MAX 0.32603 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51289.8 LOAD: AVG 0.300046 MAX 0.32603 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51289.8 LOAD: AVG 0.300046 MAX 0.316401 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51289.8 LDB: =============== DONE WITH MIGRATION ================ 51289.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48523500 48.0618 -181.035 -85.9882 -181.035 327.449 -109.677 -85.9882 -109.677 -341.846 GPRESSURE: 48523500 140.817 -31.6513 -224.751 -275.238 252.293 -89.3779 -140.555 -142.005 -282.692 PRESSAVG: 48523500 11.1832 -57.9643 -38.5283 -57.9643 9.03809 91.0785 -38.5283 91.0785 21.506 GPRESSAVG: 48523500 10.0723 -56.9786 -36.8227 -57.6811 8.97618 90.0347 -40.1971 93.0602 22.1384 TIMING: 48523500 CPU: 51290.9, 0.00848371/step Wall: 51290.9, 0.00848371/step, 3.4795 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48523500 1891.4676 10489.3480 6885.0795 82.6153 -67857.7269 -521.5312 0.0000 0.0000 22005.6221 -27025.1256 311.0206 -49030.7477 -26848.3985 310.5491 11.2216 36.8060 310934.8144 13.9091 13.7289 PRESSURE: 48524000 308.686 72.0019 56.5667 72.0019 62.6205 233.295 56.5667 233.295 -32.1162 GPRESSURE: 48524000 410.004 -5.06835 87.844 78.0988 6.05131 83.3984 158.39 152.093 -69.374 PRESSAVG: 48524000 17.2299 15.0798 -71.5178 15.0798 20.7291 47.9198 -71.5178 47.9198 -9.7784 GPRESSAVG: 48524000 16.4775 14.4464 -74.5017 14.1637 20.4729 48.4295 -69.9495 47.4022 -10.2784 TIMING: 48524000 CPU: 51295.1, 0.00849224/step Wall: 51295.1, 0.00849224/step, 3.48182 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48524000 1891.5465 10370.1001 6895.8114 79.5429 -67761.1436 -542.5748 0.0000 0.0000 22036.5632 -27030.1543 311.4579 -49066.7174 -26851.0247 311.9749 113.0633 115.5604 311714.4597 9.3935 8.8907 PRESSURE: 48524500 -198.302 195.031 199.757 195.031 542.096 297.444 199.757 297.444 294.221 GPRESSURE: 48524500 -399.237 176.048 40.4542 246.965 500.734 277.893 435.163 285.713 535.825 PRESSAVG: 48524500 -32.8716 25.9364 -19.8793 25.9364 7.36323 77.3801 -19.8793 77.3801 15.7589 GPRESSAVG: 48524500 -32.7248 26.007 -19.7283 27.8134 5.98527 74.3234 -19.1531 76.9087 16.3402 TIMING: 48524500 CPU: 51299.3, 0.00843982/step Wall: 51299.3, 0.00843982/step, 3.45915 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48524500 1910.2460 10341.2729 6871.9817 91.1312 -67740.3854 -665.8400 0.0000 0.0000 21896.7612 -27294.8323 309.4820 -49191.5936 -27124.2265 310.5827 212.6716 212.4406 310655.9016 -3.2498 -3.4665 LDB: ============= START OF LOAD BALANCING ============== 51303 LDB: ============== END OF LOAD BALANCING =============== 51303 LDB: =============== DONE WITH MIGRATION ================ 51303 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51303.3 LDB: Largest compute 1480 load 0.041568 is 13.9% of average load 0.299891 LDB: Average compute 0.010225 is 3.4% of average load 0.299891 LDB: TIME 51303.3 LOAD: AVG 0.299891 MAX 0.320954 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51303.3 LOAD: AVG 0.299891 MAX 0.320954 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51303.3 LOAD: AVG 0.299891 MAX 0.316291 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51303.3 LDB: =============== DONE WITH MIGRATION ================ 51303.3 Info: useSync: 1 useProxySync: 0 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 167.059 261.788 78.0714 261.788 288.328 351.549 78.0714 351.549 -30.7532 GPRESSURE: 48525000 76.0322 92.468 176.615 400.309 352.857 416.668 -42.6 320.185 -0.355802 PRESSAVG: 48525000 -18.6577 23.1947 16.0917 23.1947 -2.20934 37.2298 16.0917 37.2298 -8.99563 GPRESSAVG: 48525000 -17.2721 22.0616 16.6387 23.104 -1.70842 37.1272 15.6581 37.9645 -8.88815 TIMING: 48525000 CPU: 51303.6, 0.00851045/step Wall: 51303.6, 0.00851045/step, 3.48692 hours remaining, 3881.757812 MB of memory 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 1841.8672 10361.8984 6804.5162 87.2858 -67523.3543 -627.5968 0.0000 0.0000 21833.3815 -27222.0020 308.5862 -49055.3835 -27042.9416 310.6322 141.5443 142.8446 311829.0274 -9.9542 -9.2896 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48525000 PRESSURE: 48525500 330.848 -66.0747 157.987 -66.0747 -230.331 82.7647 157.987 82.7647 155.293 GPRESSURE: 48525500 483.499 -146.852 47.8613 -19.4292 -165.057 205.36 128.716 181.174 71.974 PRESSAVG: 48525500 -0.812845 -0.122065 43.3375 -0.122065 -27.7024 52.6896 43.3375 52.6896 23.036 GPRESSAVG: 48525500 -0.968159 0.0623296 41.6774 -2.01974 -28.314 51.0541 42.7024 50.4141 22.4222 TIMING: 48525500 CPU: 51307.8, 0.00844996/step Wall: 51307.8, 0.00844996/step, 3.46096 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48525500 1948.1154 10485.4734 6890.1061 78.9053 -67839.8379 -584.7709 0.0000 0.0000 21984.2228 -27037.7857 310.7181 -49022.0086 -26866.3512 311.6732 85.2697 130.1387 311921.0202 -1.8264 -2.2867 PRESSURE: 48526000 -83.2744 238.158 -318.924 238.158 180.085 -166.503 -318.924 -166.503 -15.1981 GPRESSURE: 48526000 -171.864 302.536 -290.682 143.33 266.915 -244.168 -495.512 -92.578 16.899 PRESSAVG: 48526000 79.5622 0.0987605 -28.3077 0.0987605 35.1425 93.9566 -28.3077 93.9566 -4.92969 GPRESSAVG: 48526000 77.7637 0.877439 -27.9924 -0.214289 34.8224 94.6299 -27.364 92.0055 -6.19584 TIMING: 48526000 CPU: 51312, 0.00844072/step Wall: 51312, 0.00844072/step, 3.45601 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48526000 1815.6452 10370.2306 6876.8052 89.0076 -67972.5336 -570.9529 0.0000 0.0000 22006.8150 -27384.9828 311.0375 -49391.7979 -27214.5893 310.8537 27.2042 37.3166 310240.9245 36.5917 35.4634 LDB: ============= START OF LOAD BALANCING ============== 51316.5 LDB: ============== END OF LOAD BALANCING =============== 51316.5 LDB: =============== DONE WITH MIGRATION ================ 51316.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51316.9 LDB: Largest compute 2961 load 0.045738 is 15.2% of average load 0.300965 LDB: Average compute 0.010283 is 3.4% of average load 0.300965 LDB: TIME 51316.9 LOAD: AVG 0.300965 MAX 0.32698 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51316.9 LOAD: AVG 0.300965 MAX 0.32698 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51316.9 LOAD: AVG 0.300965 MAX 0.317502 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51316.9 LDB: =============== DONE WITH MIGRATION ================ 51316.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48526500 -723.821 170.027 -57.9588 170.027 -203.857 -431.69 -57.9588 -431.69 102.783 GPRESSURE: 48526500 -547.788 139.109 205.528 105.452 -322.718 -358.011 37.4034 -219.009 96.1306 PRESSAVG: 48526500 -19.2837 73.5055 80.6926 73.5055 13.0832 -48.4452 80.6926 -48.4452 -1.52083 GPRESSAVG: 48526500 -20.927 73.8196 84.8915 74.4581 13.73 -49.3958 80.2172 -46.5101 -0.8786 TIMING: 48526500 CPU: 51316.3, 0.00848965/step Wall: 51316.3, 0.00848965/step, 3.47486 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48526500 1906.3338 10298.6334 6872.1754 83.5451 -67919.2377 -773.0582 0.0000 0.0000 21900.8609 -27630.7473 309.5399 -49531.6082 -27462.0934 309.3385 -274.9652 -258.1252 308964.1474 -2.5738 -2.6919 PRESSURE: 48527000 -132.189 213.487 212.68 213.487 533.295 -120.539 212.68 -120.539 639.27 GPRESSURE: 48527000 29.1415 143.646 62.8648 216.406 529.917 57.1198 337.199 -125.788 467.603 PRESSAVG: 48527000 -21.2454 39 44.145 39 23.0162 24.084 44.145 24.084 -10.5897 GPRESSAVG: 48527000 -19.6271 37.9069 42.346 39.416 20.987 22.4807 43.3306 23.8515 -12.389 TIMING: 48527000 CPU: 51320.5, 0.00842542/step Wall: 51320.5, 0.00842542/step, 3.4474 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48527000 1973.9872 10300.3351 6912.3173 84.0775 -68103.6184 -613.1353 0.0000 0.0000 21849.1081 -27596.9285 308.8085 -49446.0366 -27433.6696 309.1739 346.7921 342.2206 308901.8990 -2.9396 -3.6764 PRESSURE: 48527500 247.586 20.8831 589.375 20.8831 -444.973 -310.513 589.375 -310.513 390.624 GPRESSURE: 48527500 244.426 120.677 537.282 71.8002 -405.699 -391.272 517.973 -145.411 436.154 PRESSAVG: 48527500 -20.6308 59.7193 79.9502 59.7193 52.2652 28.7148 79.9502 28.7148 28.2686 GPRESSAVG: 48527500 -20.8058 60.4007 81.3242 60.5084 52.3219 29.5373 79.8221 31.1255 28.9889 TIMING: 48527500 CPU: 51324.7, 0.00842646/step Wall: 51324.7, 0.00842647/step, 3.44666 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48527500 1826.8454 10250.4548 6885.4892 71.6531 -67861.2075 -591.7523 0.0000 0.0000 21880.8457 -27537.6716 309.2570 -49418.5173 -27366.7440 308.5487 64.4121 91.6273 310646.6186 19.9677 20.1683 LDB: ============= START OF LOAD BALANCING ============== 51330 LDB: ============== END OF LOAD BALANCING =============== 51330 LDB: =============== DONE WITH MIGRATION ================ 51330 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51330.4 LDB: Largest compute 3033 load 0.045745 is 15.1% of average load 0.302058 LDB: Average compute 0.010255 is 3.4% of average load 0.302058 LDB: TIME 51330.4 LOAD: AVG 0.302058 MAX 0.323261 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51330.4 LOAD: AVG 0.302058 MAX 0.323261 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51330.4 LOAD: AVG 0.302058 MAX 0.317574 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51330.4 LDB: =============== DONE WITH MIGRATION ================ 51330.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48528000 -240.124 -126.868 -207.277 -126.868 258.585 189.8 -207.277 189.8 400.629 GPRESSURE: 48528000 -54.205 -174.74 38.4024 -277.665 133.435 247.602 -170.77 142.026 367.871 PRESSAVG: 48528000 -28.3742 30.8361 52.0714 30.8361 21.918 -71.5662 52.0714 -71.5662 5.05981 GPRESSAVG: 48528000 -28.2157 29.6231 51.7439 31.2616 20.4181 -71.6894 51.2966 -71.0435 5.43503 TIMING: 48528000 CPU: 51328.9, 0.00847077/step Wall: 51328.9, 0.00847077/step, 3.4636 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48528000 1875.8622 10418.4435 6815.5961 79.4567 -67958.4518 -513.1702 0.0000 0.0000 21826.1755 -27456.0880 308.4844 -49282.2635 -27290.8645 310.0432 139.6964 149.0336 311185.7679 -0.4654 -0.7875 PRESSURE: 48528500 459.531 -475.826 308.221 -475.826 -72.2862 348.195 308.221 348.195 418.289 GPRESSURE: 48528500 275.663 -310.27 352.81 -324.721 52.2755 306.457 337.776 346.666 480.448 PRESSAVG: 48528500 -34.015 -31.0923 -1.77941 -31.0923 -3.99083 17.1328 -1.77941 17.1328 4.43275 GPRESSAVG: 48528500 -33.1849 -30.0902 -3.86794 -33.7462 -4.67814 19.5416 -0.133483 14.7722 4.60581 TIMING: 48528500 CPU: 51333.1, 0.00840928/step Wall: 51333.1, 0.00840928/step, 3.43729 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48528500 1802.9996 10315.0434 6916.1356 79.8459 -67883.7470 -575.8152 0.0000 0.0000 21879.7778 -27465.7598 309.2420 -49345.5376 -27292.5724 309.6788 268.5112 269.4620 312123.5910 -11.1910 -11.0857 PRESSURE: 48529000 -411.523 -29.4511 -322.287 -29.4511 -83.6412 -118.791 -322.287 -118.791 22.5949 GPRESSURE: 48529000 -442.049 -36.9064 -286.106 -147.344 -111.749 -111.712 -241.525 -74.0934 92.8968 PRESSAVG: 48529000 -32.7964 6.71404 -50.7342 6.71404 -8.69669e-05 34.2868 -50.7342 34.2868 -15.4103 GPRESSAVG: 48529000 -31.6083 5.77817 -49.6586 10.8412 1.22928 35.1737 -48.1186 33.9494 -16.6883 TIMING: 48529000 CPU: 51337.3, 0.00843336/step Wall: 51337.3, 0.00843336/step, 3.44596 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48529000 1873.7466 10421.7770 6865.7886 84.1358 -67690.1137 -662.0472 0.0000 0.0000 21812.7289 -27293.9840 308.2943 -49106.7129 -27139.3331 309.8955 -157.5230 -153.6337 311791.4088 -16.0690 -15.6891 PRESSURE: 48529500 313.45 76.3642 142.164 76.3642 223.02 -245.636 142.164 -245.636 -291.419 GPRESSURE: 48529500 316.857 172.322 227.506 107.846 122.463 -333.744 183.112 -200.93 -209.748 PRESSAVG: 48529500 -71.2852 23.6732 -10.7752 23.6732 56.4354 -40.3043 -10.7752 -40.3043 -14.733 GPRESSAVG: 48529500 -70.6855 24.1268 -9.91488 25.0489 55.1944 -39.5061 -13.8918 -40.7762 -15.0894 TIMING: 48529500 CPU: 51341.5, 0.0083787/step Wall: 51341.5, 0.00837871/step, 3.42247 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48529500 1910.9169 10388.9500 6876.1139 92.0660 -67957.3416 -525.7976 0.0000 0.0000 21819.5593 -27395.5331 308.3908 -49215.0924 -27228.1182 309.0856 81.6838 76.5242 310608.8296 -9.8609 -10.1935 LDB: ============= START OF LOAD BALANCING ============== 51343.5 LDB: ============== END OF LOAD BALANCING =============== 51343.5 LDB: =============== DONE WITH MIGRATION ================ 51343.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51343.8 LDB: Largest compute 2961 load 0.043754 is 14.6% of average load 0.299884 LDB: Average compute 0.010267 is 3.4% of average load 0.299884 LDB: TIME 51343.8 LOAD: AVG 0.299884 MAX 0.319163 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51343.8 LOAD: AVG 0.299884 MAX 0.319163 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51343.8 LOAD: AVG 0.299884 MAX 0.316196 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51343.9 LDB: =============== DONE WITH MIGRATION ================ 51343.9 Info: useSync: 1 useProxySync: 0 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 545.398 -129.885 -132.257 -129.885 563.357 362.77 -132.257 362.77 -99.733 GPRESSURE: 48530000 483.313 -135.221 -150.685 47.4074 510.372 257.973 68.0132 367.492 12.3112 PRESSAVG: 48530000 -50.7317 10.8127 18.5982 10.8127 69.9965 -25.8082 18.5982 -25.8082 -2.07517 GPRESSAVG: 48530000 -50.0837 10.8025 21.3228 10.4825 70.0736 -26.1105 20.513 -27.8512 -2.462 TIMING: 48530000 CPU: 51345.8, 0.00852392/step Wall: 51345.8, 0.00852392/step, 3.4806 hours remaining, 3881.757812 MB of memory 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 1861.8957 10319.4499 6854.6233 74.0716 -67994.9000 -405.7607 0.0000 0.0000 22001.3974 -27289.2228 310.9609 -49290.6202 -27120.0306 310.2931 336.3406 335.3320 311532.7636 5.7299 5.8426 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48530000 PRESSURE: 48530500 446.359 -313.144 212.484 -313.144 35.4366 117.659 212.484 117.659 422.943 GPRESSURE: 48530500 354.098 -203.41 131.645 -286.278 181.713 24.9966 117.144 35.7546 341.133 PRESSAVG: 48530500 38.0581 20.8634 14.9341 20.8634 -51.6851 -19.6128 14.9341 -19.6128 -2.6099 GPRESSAVG: 48530500 38.0259 21.9027 14.1958 20.4653 -52.0647 -18.5681 17.4685 -19.2195 -2.919 TIMING: 48530500 CPU: 51350, 0.00840898/step Wall: 51350, 0.00840898/step, 3.4325 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48530500 1798.1566 10418.3483 6873.9904 89.6764 -67661.3834 -630.3322 0.0000 0.0000 21779.3667 -27332.1773 307.8228 -49111.5440 -27162.8447 309.9598 301.5797 292.3146 311762.4220 -5.4123 -5.6526 PRESSURE: 48531000 -94.8837 270.184 -28.9563 270.184 308.033 241.029 -28.9563 241.029 164.784 GPRESSURE: 48531000 -60.4643 172.294 -155.669 309.145 314.867 279.859 81.9639 266.775 228.562 PRESSAVG: 48531000 15.8397 -4.68258 -19.7521 -4.68258 -33.4112 -40.3674 -19.7521 -40.3674 -8.21049 GPRESSAVG: 48531000 15.8505 -5.72858 -20.1688 -3.63988 -32.6883 -42.4751 -21.6199 -39.6948 -7.72943 TIMING: 48531000 CPU: 51354.2, 0.00841304/step Wall: 51354.2, 0.00841304/step, 3.43299 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48531000 1859.1441 10288.4734 6886.5351 77.8329 -67997.9524 -496.0981 0.0000 0.0000 21862.8609 -27519.2040 309.0029 -49382.0650 -27348.8057 309.8266 125.9777 160.9880 311660.6356 -8.5940 -8.1891 LDB: ============= START OF LOAD BALANCING ============== 51357 LDB: ============== END OF LOAD BALANCING =============== 51357 LDB: =============== DONE WITH MIGRATION ================ 51357 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51357.4 LDB: Largest compute 2942 load 0.041264 is 13.8% of average load 0.299049 LDB: Average compute 0.010198 is 3.4% of average load 0.299049 LDB: TIME 51357.4 LOAD: AVG 0.299049 MAX 0.323032 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51357.4 LOAD: AVG 0.299049 MAX 0.323032 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51357.4 LOAD: AVG 0.299049 MAX 0.315226 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51357.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51357.4 PRESSURE: 48531500 -415.611 112.329 123.221 112.329 144.04 -110.273 123.221 -110.273 -493.09 GPRESSURE: 48531500 -380.033 209.112 85.6773 225.962 145.211 -249.327 45.5513 271.837 -465.205 PRESSAVG: 48531500 -17.0051 56.1532 17.539 56.1532 -26.9479 18.8366 17.539 18.8366 -49.8633 GPRESSAVG: 48531500 -16.339 53.8392 18.839 58.5396 -26.3999 19.291 17.4331 18.3194 -49.7897 TIMING: 48531500 CPU: 51358.4, 0.0084143/step Wall: 51358.4, 0.0084143/step, 3.43233 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48531500 1876.2124 10401.4202 6895.0345 90.2519 -67669.5202 -597.1675 0.0000 0.0000 22067.9310 -26935.8377 311.9013 -49003.7687 -26764.3383 310.5735 -254.8871 -233.3423 312773.3563 -31.2721 -30.8429 PRESSURE: 48532000 250.764 264.357 299.425 264.357 -55.1367 6.66281 299.425 6.66281 -111.693 GPRESSURE: 48532000 167.215 299.659 343.151 171.331 21.7933 63.1035 543.704 111.844 -20.1374 PRESSAVG: 48532000 78.5355 47.7646 38.4276 47.7646 -47.0749 123.611 38.4276 123.611 16.3125 GPRESSAVG: 48532000 78.6537 47.9917 39.1318 45.7607 -46.9099 122.896 39.5119 123.563 16.9965 TIMING: 48532000 CPU: 51362.6, 0.00841471/step Wall: 51362.6, 0.00841471/step, 3.43133 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48532000 1857.8980 10383.9364 6904.4430 91.0058 -67890.3693 -538.9904 0.0000 0.0000 21948.9624 -27243.1141 310.2198 -49192.0766 -27072.8046 310.9084 27.9781 56.2903 310727.0421 15.9244 16.2468 PRESSURE: 48532500 -320.16 -47.0764 144.188 -47.0764 -205.191 124.071 144.188 124.071 612.811 GPRESSURE: 48532500 -218.719 -105.482 106.344 116.713 -110.065 -18.2272 12.7241 324.153 395.229 PRESSAVG: 48532500 -13.6461 82.611 79.5088 82.611 9.7672 1.86088 79.5088 1.86088 -4.62925 GPRESSAVG: 48532500 -14.907 80.473 79.409 82.7922 11.3688 3.08252 77.5254 4.09052 -6.15494 TIMING: 48532500 CPU: 51366.8, 0.0083818/step Wall: 51366.8, 0.0083818/step, 3.41675 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48532500 1855.6889 10435.5370 6875.0038 80.5688 -67662.7735 -793.5512 0.0000 0.0000 21773.4082 -27436.1181 307.7386 -49209.5263 -27259.0093 309.9793 29.1536 22.1483 311346.0175 -2.8360 -3.2310 LDB: ============= START OF LOAD BALANCING ============== 51370.5 LDB: ============== END OF LOAD BALANCING =============== 51370.5 LDB: =============== DONE WITH MIGRATION ================ 51370.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51370.8 LDB: Largest compute 2961 load 0.043118 is 14.4% of average load 0.300328 LDB: Average compute 0.010238 is 3.4% of average load 0.300328 LDB: TIME 51370.8 LOAD: AVG 0.300328 MAX 0.324918 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51370.8 LOAD: AVG 0.300328 MAX 0.324918 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51370.8 LOAD: AVG 0.300328 MAX 0.316476 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51370.8 LDB: =============== DONE WITH MIGRATION ================ 51370.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48533000 595.418 -299.527 261.26 -299.527 -1.67429 -29.8724 261.26 -29.8724 39.9415 GPRESSURE: 48533000 544.729 -155.37 254.684 -342.164 11.14 85.937 228.95 -7.97914 83.7955 PRESSAVG: 48533000 -29.7662 52.6875 92.2954 52.6875 -46.9219 -10.843 92.2954 -10.843 -14.9101 GPRESSAVG: 48533000 -29.0541 51.9609 92.1583 52.6347 -46.8067 -10.6304 90.0539 -10.8509 -13.2105 TIMING: 48533000 CPU: 51371, 0.00846496/step Wall: 51371, 0.00846495/step, 3.44947 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48533000 1857.3330 10411.1044 6828.1109 88.4425 -68171.9190 -432.8038 0.0000 0.0000 22070.7064 -27349.0257 311.9405 -49419.7321 -27175.8119 309.8623 211.2285 213.2216 311177.7016 -30.5327 -29.6904 PRESSURE: 48533500 -388.31 -261.921 51.4461 -261.921 -355.814 258.406 51.4461 258.406 181.785 GPRESSURE: 48533500 -336.488 -340.861 125.494 -301.075 -333.794 215.117 118.579 73.1139 136.679 PRESSAVG: 48533500 44.3401 -1.59764 -26.1899 -1.59764 -23.7784 -3.02685 -26.1899 -3.02685 -10.3884 GPRESSAVG: 48533500 42.1659 -4.16544 -27.5016 -3.75293 -22.5265 -3.86289 -24.6023 -3.63171 -9.99181 TIMING: 48533500 CPU: 51375.3, 0.00842245/step Wall: 51375.3, 0.00842245/step, 3.43098 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48533500 1879.9106 10411.4237 6847.0754 83.8641 -67856.3747 -599.2383 0.0000 0.0000 22009.7331 -27223.6060 311.0787 -49233.3391 -27047.9525 310.5866 -187.4466 -177.8677 311456.3556 3.3911 3.2159 PRESSURE: 48534000 -89.7645 -197.116 154.751 -197.116 364.957 327.099 154.751 327.099 232.739 GPRESSURE: 48534000 178.307 -48.4843 137.686 -106.226 166.378 359.354 169.307 168.238 183.792 PRESSAVG: 48534000 -62.6787 -40.1905 24.5798 -40.1905 37.4376 10.7475 24.5798 10.7475 -11.2309 GPRESSAVG: 48534000 -63.9041 -40.6858 24.1595 -39.2721 35.3119 11.4719 23.946 9.43172 -9.46167 TIMING: 48534000 CPU: 51379.4, 0.00838333/step Wall: 51379.4, 0.00838333/step, 3.41388 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48534000 1841.1496 10354.6372 6864.1107 82.4115 -67904.6444 -580.7184 0.0000 0.0000 22029.1290 -27313.9247 311.3528 -49343.0537 -27135.8591 311.1227 169.3105 176.1590 311532.6881 -12.1574 -12.6846 LDB: ============= START OF LOAD BALANCING ============== 51383.9 LDB: ============== END OF LOAD BALANCING =============== 51383.9 LDB: =============== DONE WITH MIGRATION ================ 51383.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51384.3 LDB: Largest compute 2942 load 0.043111 is 14.4% of average load 0.299685 LDB: Average compute 0.010221 is 3.4% of average load 0.299685 LDB: TIME 51384.3 LOAD: AVG 0.299685 MAX 0.324266 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51384.3 LOAD: AVG 0.299685 MAX 0.324266 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51384.3 LOAD: AVG 0.299685 MAX 0.316117 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51384.3 LDB: =============== DONE WITH MIGRATION ================ 51384.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48534500 -97.3029 27.9292 -8.84565 27.9292 469.741 230.335 -8.84565 230.335 -184.557 GPRESSURE: 48534500 -193.17 191.768 31.6698 -143.081 542.806 245.409 164.315 196.814 -105.684 PRESSAVG: 48534500 -0.757122 4.09019 -41.3349 4.09019 -26.3441 8.90395 -41.3349 8.90395 -13.5411 GPRESSAVG: 48534500 -0.535876 4.96219 -39.8152 5.54225 -26.4117 9.41118 -41.4923 9.59632 -12.8418 TIMING: 48534500 CPU: 51383.7, 0.00843652/step Wall: 51383.7, 0.00843652/step, 3.43437 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48534500 1882.9131 10310.0056 6867.9313 79.9430 -68023.7421 -571.8602 0.0000 0.0000 22031.0890 -27423.7204 311.3805 -49454.8093 -27253.4957 309.5948 62.6268 81.3170 310992.8847 -13.5474 -13.2631 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 252.292 144.696 -132.602 144.696 283.613 -267.213 -132.602 -267.213 -316.282 GPRESSURE: 48535000 200.855 169.309 -220.945 -80.1524 275.298 -294.031 -197.258 -137.498 -185.723 PRESSAVG: 48535000 86.8297 15.6475 -20.1406 15.6475 15.3131 -27.1129 -20.1406 -27.1129 -18.8558 GPRESSAVG: 48535000 86.6492 16.9809 -21.7084 13.5377 14.9639 -27.4005 -19.5345 -25.9348 -20.4638 TIMING: 48535000 CPU: 51387.9, 0.00845924/step Wall: 51387.9, 0.00845924/step, 3.44244 hours remaining, 3881.757812 MB of memory 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 1864.5819 10343.2701 6893.2564 79.0346 -68112.9202 -525.0922 0.0000 0.0000 22082.5271 -27375.3424 312.1075 -49457.8695 -27205.3366 309.7639 73.2076 96.8102 311621.6216 27.7623 27.0498 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48535000 PRESSURE: 48535500 -777.693 175.02 43.8707 175.02 -199.877 -210.173 43.8707 -210.173 -318.068 GPRESSURE: 48535500 -787.032 210.447 62.4279 -22.555 -52.63 -250.476 110.462 -307.244 -376.203 PRESSAVG: 48535500 1.54182 -3.51569 8.07592 -3.51569 17.6549 -25.0201 8.07592 -25.0201 -19.5286 GPRESSAVG: 48535500 2.22889 -5.288 10.829 -1.91027 16.7066 -25.498 6.42672 -24.2983 -18.8818 TIMING: 48535500 CPU: 51392.1, 0.00839092/step Wall: 51392.1, 0.00839092/step, 3.41347 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48535500 1855.8421 10384.5897 6861.7213 91.8786 -67708.0366 -713.2505 0.0000 0.0000 22000.9129 -27226.3425 310.9540 -49227.2554 -27052.5681 310.3029 -431.8795 -405.2882 311791.5658 -0.1106 0.0179 LDB: ============= START OF LOAD BALANCING ============== 51397.4 LDB: ============== END OF LOAD BALANCING =============== 51397.4 LDB: =============== DONE WITH MIGRATION ================ 51397.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51397.8 LDB: Largest compute 98 load 0.040468 is 13.5% of average load 0.299685 LDB: Average compute 0.010201 is 3.4% of average load 0.299685 LDB: TIME 51397.8 LOAD: AVG 0.299685 MAX 0.324228 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51397.8 LOAD: AVG 0.299685 MAX 0.324228 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51397.8 LOAD: AVG 0.299685 MAX 0.315968 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51397.8 LDB: =============== DONE WITH MIGRATION ================ 51397.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48536000 91.2166 33.8934 -4.34845 33.8934 -149.665 434.815 -4.34845 434.815 667.423 GPRESSURE: 48536000 40.6013 3.59226 6.8905 154.98 -93.1011 270.448 46.6195 385.538 701.317 PRESSAVG: 48536000 20.9936 -41.8979 38.2026 -41.8979 -4.98363 -38.6534 38.2026 -38.6534 -22.2151 GPRESSAVG: 48536000 22.6792 -39.8067 37.2752 -40.321 -2.64681 -37.1437 39.2301 -38.9817 -22.3604 TIMING: 48536000 CPU: 51396.3, 0.0084629/step Wall: 51396.3, 0.0084629/step, 3.44158 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48536000 1779.1552 10313.6565 6860.4958 96.0122 -67938.3106 -461.6608 0.0000 0.0000 21979.7404 -27370.9113 310.6548 -49350.6516 -27196.9609 310.6240 202.9916 216.2723 310872.4186 -2.0684 -0.7760 PRESSURE: 48536500 -177.438 -61.4077 -31.6051 -61.4077 -589.967 15.3617 -31.6051 15.3617 -471.074 GPRESSURE: 48536500 -243.15 -57.9097 -126.083 -40.0278 -373.781 154.767 165.116 -266.873 -608.474 PRESSAVG: 48536500 7.86705 -35.395 55.0602 -35.395 7.01541 2.17226 55.0602 2.17226 -10.7022 GPRESSAVG: 48536500 7.02553 -34.5056 55.4787 -33.621 6.54304 1.41609 56.4727 1.44393 -8.44387 TIMING: 48536500 CPU: 51400.5, 0.00843457/step Wall: 51400.5, 0.00843457/step, 3.42889 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48536500 1876.1632 10329.2288 6830.7844 93.2740 -67580.8101 -745.3070 0.0000 0.0000 21980.4680 -27216.1988 310.6651 -49196.6668 -27034.2773 310.0120 -412.8262 -408.4683 311954.9044 1.3934 1.7082 PRESSURE: 48537000 11.3513 352.558 60.883 352.558 114.404 -126.636 60.883 -126.636 -166.623 GPRESSURE: 48537000 -48.9264 449.353 -36.1527 416.258 104.894 -126.503 153.724 -189.464 -48.9713 PRESSAVG: 48537000 33.7491 16.7614 27.1415 16.7614 -15.8432 -29.7025 27.1415 -29.7025 6.87324 GPRESSAVG: 48537000 34.8172 15.8635 29.2398 17.8498 -14.9221 -28.6914 26.9642 -26.7203 6.88626 TIMING: 48537000 CPU: 51404.7, 0.00838917/step Wall: 51404.7, 0.00838917/step, 3.40926 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48537000 1856.5358 10411.8865 6879.0467 81.2638 -67893.8124 -563.9613 0.0000 0.0000 21972.4106 -27256.6303 310.5512 -49229.0409 -27073.6457 310.8044 -13.6228 2.3322 311667.4802 8.2597 8.9271 PRESSURE: 48537500 408.637 -254.149 -74.3251 -254.149 106.105 26.3661 -74.3251 26.3661 118.882 GPRESSURE: 48537500 627.833 -121.382 51.5076 -184.207 87.9186 30.9496 -114.62 -12.8348 4.3529 PRESSAVG: 48537500 19.521 64.0831 -5.67424 64.0831 -56.6274 -19.321 -5.67424 -19.321 4.59463 GPRESSAVG: 48537500 20.7087 64.5781 -6.87357 64.3435 -56.2599 -19.736 -7.3165 -18.8928 3.60393 TIMING: 48537500 CPU: 51409, 0.0084587/step Wall: 51409, 0.0084587/step, 3.43635 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48537500 1947.8511 10469.5389 6919.6142 80.3765 -67682.7490 -824.9767 0.0000 0.0000 22127.6301 -26962.7149 312.7450 -49090.3450 -26788.5015 310.5195 211.2080 240.0349 311034.4386 -10.8373 -10.6491 LDB: ============= START OF LOAD BALANCING ============== 51410.9 LDB: ============== END OF LOAD BALANCING =============== 51410.9 LDB: =============== DONE WITH MIGRATION ================ 51410.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51411.3 LDB: Largest compute 1260 load 0.045699 is 15.2% of average load 0.300333 LDB: Average compute 0.010227 is 3.4% of average load 0.300333 LDB: TIME 51411.3 LOAD: AVG 0.300333 MAX 0.322719 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51411.3 LOAD: AVG 0.300333 MAX 0.322719 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51411.3 LOAD: AVG 0.300333 MAX 0.316734 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51411.3 LDB: =============== DONE WITH MIGRATION ================ 51411.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48538000 -634.748 149.006 92.7707 149.006 -117.164 124.384 92.7707 124.384 -167.498 GPRESSURE: 48538000 -537.645 84.665 176.437 -24.6343 -117.49 256.086 -134.758 124.771 -217.049 PRESSAVG: 48538000 24.0871 3.52753 -17.3819 3.52753 -14.9371 18.1694 -17.3819 18.1694 31.7541 GPRESSAVG: 48538000 26.0389 2.6008 -14.9964 4.34972 -12.6717 16.5821 -18.4145 20.0956 30.8286 TIMING: 48538000 CPU: 51413.2, 0.00845453/step Wall: 51413.2, 0.00845453/step, 3.43348 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48538000 1838.4479 10542.3096 6895.8278 91.0873 -67826.7908 -643.7465 0.0000 0.0000 22051.9690 -27050.8958 311.6756 -49102.8648 -26886.8293 311.7268 -306.4700 -290.7277 310224.7944 13.6347 14.7319 PRESSURE: 48538500 -314.384 -263.198 -64.7033 -263.198 -987.751 65.3527 -64.7033 65.3527 -457.153 GPRESSURE: 48538500 -530.982 -329.619 -103.586 -294.776 -778.169 157.195 -118.488 138.075 -403.996 PRESSAVG: 48538500 11.3719 62.7666 5.04906 62.7666 52.2013 17.0244 5.04906 17.0244 -22.4945 GPRESSAVG: 48538500 12.0549 62.1961 4.16536 64.653 52.0766 18.2312 7.32069 17.209 -22.7084 TIMING: 48538500 CPU: 51417.4, 0.00844271/step Wall: 51417.4, 0.00844271/step, 3.42751 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48538500 1885.4742 10319.5879 6945.0427 86.2088 -67925.7050 -589.9001 0.0000 0.0000 22036.7318 -27242.5597 311.4603 -49279.2915 -27074.2507 310.4543 -586.4295 -571.0488 311819.9874 13.6929 13.8077 PRESSURE: 48539000 -377.513 32.6253 80.3377 32.6253 -85.6412 403.882 80.3377 403.882 86.8103 GPRESSURE: 48539000 -351.717 288.39 -67.1404 -63.602 -7.25809 518.207 22.5711 383.141 76.9103 PRESSAVG: 48539000 -70.0688 -21.7109 26.369 -21.7109 48.5834 -27.4001 26.369 -27.4001 2.12501 GPRESSAVG: 48539000 -67.2343 -21.3864 25.2188 -21.2641 46.7991 -28.3874 27.2531 -28.6183 0.578325 TIMING: 48539000 CPU: 51421.6, 0.00846868/step Wall: 51421.6, 0.00846868/step, 3.43687 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48539000 1862.4137 10382.4361 6872.8636 76.2501 -67790.8246 -577.9296 0.0000 0.0000 21889.7504 -27285.0403 309.3829 -49174.7907 -27098.0765 311.4204 -125.4481 -94.0216 311278.7356 -6.4535 -6.6190 LDB: ============= START OF LOAD BALANCING ============== 51424.5 LDB: ============== END OF LOAD BALANCING =============== 51424.5 LDB: =============== DONE WITH MIGRATION ================ 51424.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51424.8 LDB: Largest compute 1106 load 0.041487 is 13.8% of average load 0.300653 LDB: Average compute 0.010251 is 3.4% of average load 0.300653 LDB: TIME 51424.8 LOAD: AVG 0.300653 MAX 0.327778 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51424.8 LOAD: AVG 0.300653 MAX 0.327778 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51424.8 LOAD: AVG 0.300653 MAX 0.317003 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51424.8 LDB: =============== DONE WITH MIGRATION ================ 51424.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48539500 93.4551 -180.298 -61.4799 -180.298 -160.129 -151.157 -61.4799 -151.157 67.7514 GPRESSURE: 48539500 100.352 -112.329 94.5816 -157.378 -75.681 -66.2511 98.9053 16.3058 -26.1827 PRESSAVG: 48539500 -8.48087 14.0161 -37.0561 14.0161 -55.9046 -83.4174 -37.0561 -83.4174 -3.54108 GPRESSAVG: 48539500 -8.98643 12.372 -35.9937 12.6031 -56.2818 -82.3687 -37.2115 -82.4918 -1.7401 TIMING: 48539500 CPU: 51425.9, 0.00842393/step Wall: 51425.9, 0.00842393/step, 3.41754 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48539500 1840.3095 10320.6611 6906.1238 72.8505 -67945.5458 -660.7016 0.0000 0.0000 22019.0559 -27447.2466 311.2105 -49466.3025 -27284.1989 309.2243 0.3593 -0.5038 310512.7032 -22.6422 -22.3361 PRESSURE: 48540000 -194.159 -17.1105 -206.46 -17.1105 498.27 118.227 -206.46 118.227 -157.183 GPRESSURE: 48540000 -284.45 -170.6 -207.916 -92.2994 612.521 296.278 -124.982 44.9418 -166.097 PRESSAVG: 48540000 48.5365 14.4749 -49.6701 14.4749 -65.5956 -65.8208 -49.6701 -65.8208 -10.2615 GPRESSAVG: 48540000 48.9247 13.4651 -49.1431 14.1126 -66.2619 -65.3785 -49.9264 -67.964 -10.1785 TIMING: 48540000 CPU: 51430.1, 0.00841592/step Wall: 51430.1, 0.00841592/step, 3.41312 hours remaining, 3881.757812 MB of memory 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 1884.7760 10253.3684 6890.5800 91.7665 -67935.9933 -603.1363 0.0000 0.0000 21844.4719 -27574.1669 308.7429 -49418.6388 -27398.1298 309.0216 48.9760 53.9915 311512.0158 -9.1069 -9.1719 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48540000 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: 48540500 -188.532 211.178 -80.7379 211.178 327.963 217.9 -80.7379 217.9 704.943 GPRESSURE: 48540500 -115.493 241.41 -38.5961 275.802 459.309 403.409 -123.239 259.857 568.16 PRESSAVG: 48540500 -7.23074 27.7535 -19.1126 27.7535 3.94815 -77.6009 -19.1126 -77.6009 15.711 GPRESSAVG: 48540500 -8.02769 28.893 -18.2669 27.2757 4.07917 -76.8698 -19.3425 -77.2466 14.95 TIMING: 48540500 CPU: 51434.3, 0.00846167/step Wall: 51434.3, 0.00846167/step, 3.4305 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48540500 1889.5778 10349.4438 6840.2950 80.7511 -68165.7563 -403.6646 0.0000 0.0000 22110.0930 -27299.2603 312.4972 -49409.3532 -27138.4740 309.7610 281.4582 303.9921 310008.8469 4.1428 3.6672 LDB: ============= START OF LOAD BALANCING ============== 51437.9 LDB: ============== END OF LOAD BALANCING =============== 51437.9 LDB: =============== DONE WITH MIGRATION ================ 51437.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51438.3 LDB: Largest compute 1532 load 0.041277 is 13.7% of average load 0.300611 LDB: Average compute 0.010222 is 3.4% of average load 0.300611 LDB: TIME 51438.3 LOAD: AVG 0.300611 MAX 0.332924 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51438.3 LOAD: AVG 0.300611 MAX 0.332924 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51438.3 LOAD: AVG 0.300611 MAX 0.316786 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51438.3 LDB: =============== DONE WITH MIGRATION ================ 51438.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48541000 -60.446 83.635 114.706 83.635 371.825 206.74 114.706 206.74 307.068 GPRESSURE: 48541000 75.9568 208.705 0.0361797 191.769 333.616 145.875 -10.3534 185.018 248.548 PRESSAVG: 48541000 73.739 43.1541 0.623708 43.1541 -38.6368 13.6603 0.623708 13.6603 25.566 GPRESSAVG: 48541000 75.6058 44.6821 0.140307 44.3065 -40.7941 12.057 2.03236 13.9523 25.068 TIMING: 48541000 CPU: 51438.5, 0.00841391/step Wall: 51438.5, 0.00841391/step, 3.40997 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48541000 1888.2042 10330.4134 6880.4410 79.2971 -67904.4022 -492.0793 0.0000 0.0000 22160.8584 -27057.2673 313.2147 -49218.1257 -26879.7117 310.9998 206.1491 219.3736 309986.0732 20.2227 19.9599 PRESSURE: 48541500 -125.518 209.757 -194.362 209.757 84.5973 170.446 -194.362 170.446 -763.348 GPRESSURE: 48541500 -116.26 8.807 -19.051 154.527 29.1651 111.15 45.7866 273.341 -732.893 PRESSAVG: 48541500 -8.47188 97.446 12.6867 97.446 -19.2755 -37.0957 12.6867 -37.0957 -13.0441 GPRESSAVG: 48541500 -8.52965 96.3382 13.0477 96.6022 -18.1885 -38.1224 11.6466 -39.8268 -13.0637 TIMING: 48541500 CPU: 51442.7, 0.00843009/step Wall: 51442.7, 0.00843009/step, 3.41536 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48541500 1862.5106 10475.8667 6906.3915 84.9416 -67463.7098 -805.2948 0.0000 0.0000 21965.3353 -26973.9589 310.4512 -48939.2942 -26816.5118 312.1309 -268.0896 -273.3292 311666.9707 -13.5972 -13.2606 PRESSURE: 48542000 -3.60375 117.944 168.109 117.944 -7.31576 -112.887 168.109 -112.887 -28.6158 GPRESSURE: 48542000 -90.628 54.2716 3.84594 -155.079 -9.91734 -15.7696 179.139 -153.014 85.812 PRESSAVG: 48542000 10.9199 19.2293 -41.3869 19.2293 -64.5013 -17.1114 -41.3869 -17.1114 10.17 GPRESSAVG: 48542000 9.45062 20.0296 -42.4993 19.0068 -62.5065 -16.1121 -43.3237 -15.9425 10.2213 TIMING: 48542000 CPU: 51446.9, 0.00843335/step Wall: 51446.9, 0.00843335/step, 3.41551 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48542000 1883.8877 10359.4491 6852.1616 93.1393 -67774.9976 -640.5756 0.0000 0.0000 22070.1115 -27156.8240 311.9321 -49226.9355 -26970.8424 311.3294 -13.1784 -4.9111 310656.9812 -14.4705 -14.2782 LDB: ============= START OF LOAD BALANCING ============== 51451.4 LDB: ============== END OF LOAD BALANCING =============== 51451.4 LDB: =============== DONE WITH MIGRATION ================ 51451.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51451.8 LDB: Largest compute 2942 load 0.041588 is 13.8% of average load 0.300318 LDB: Average compute 0.010223 is 3.4% of average load 0.300318 LDB: TIME 51451.8 LOAD: AVG 0.300318 MAX 0.324008 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51451.8 LOAD: AVG 0.300318 MAX 0.324008 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51451.8 LOAD: AVG 0.300318 MAX 0.31682 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51451.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51451.8 PRESSURE: 48542500 376.775 154.454 479.749 154.454 -59.1965 -118.275 479.749 -118.275 335.731 GPRESSURE: 48542500 362.026 200.708 206.693 302.219 -68.855 -229.223 400.136 72.7581 381.579 PRESSAVG: 48542500 -37.7704 10.5604 -84.6416 10.5604 -15.3384 -142.496 -84.6416 -142.496 17.7176 GPRESSAVG: 48542500 -35.679 12.1016 -86.5572 12.1134 -16.2413 -140.804 -85.4082 -141.061 17.207 TIMING: 48542500 CPU: 51451.2, 0.0084526/step Wall: 51451.2, 0.0084526/step, 3.42213 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48542500 1832.0410 10436.0720 6899.6712 76.6358 -67949.4076 -448.4382 0.0000 0.0000 22127.7696 -27025.6561 312.7470 -49153.4258 -26859.2019 310.7526 217.7699 224.9166 311843.1785 -11.7971 -11.5711 PRESSURE: 48543000 149.796 46.9113 478.548 46.9113 494.538 13.7243 478.548 13.7243 141.61 GPRESSURE: 48543000 279.217 -57.1103 546.482 280.871 512.559 29.0645 193.427 -27.2923 126.252 PRESSAVG: 48543000 -58.1585 70.6701 -13.7921 70.6701 13.3 -25.614 -13.7921 -25.614 -13.2356 GPRESSAVG: 48543000 -59.1274 71.2899 -14.5301 70.8848 12.8037 -25.4707 -12.9349 -26.4528 -12.8468 TIMING: 48543000 CPU: 51455.4, 0.0084341/step Wall: 51455.4, 0.0084341/step, 3.41347 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48543000 1852.2299 10338.7579 6884.4700 76.5004 -67957.7475 -507.2067 0.0000 0.0000 22022.9536 -27290.0424 311.2656 -49312.9960 -27114.3755 310.6982 261.9815 306.0091 311310.3271 -19.3647 -19.7235 PRESSURE: 48543500 -269.313 205.552 -164.922 205.552 -457.274 -65.1789 -164.922 -65.1789 -505.232 GPRESSURE: 48543500 -248.17 190.442 -172.428 202.286 -375.067 104.773 -234.677 255.991 -644.293 PRESSAVG: 48543500 -68.2708 0.166972 5.78889 0.166972 13.1565 30.2435 5.78889 30.2435 -25.8077 GPRESSAVG: 48543500 -67.3581 1.04669 5.73485 0.910118 12.4708 30.3577 5.78236 29.2312 -26.4467 TIMING: 48543500 CPU: 51459.6, 0.00838585/step Wall: 51459.6, 0.00838585/step, 3.39278 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48543500 1867.9099 10463.0137 6901.2834 85.6613 -67987.3477 -558.5650 0.0000 0.0000 22129.8315 -27098.2129 312.7761 -49228.0445 -26918.7469 309.9732 -410.6063 -422.5103 311626.3506 -26.9740 -27.1113 LDB: ============= START OF LOAD BALANCING ============== 51464.9 LDB: ============== END OF LOAD BALANCING =============== 51464.9 LDB: =============== DONE WITH MIGRATION ================ 51464.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51465.3 LDB: Largest compute 2882 load 0.041033 is 13.7% of average load 0.300045 LDB: Average compute 0.010196 is 3.4% of average load 0.300045 LDB: TIME 51465.3 LOAD: AVG 0.300045 MAX 0.320495 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51465.3 LOAD: AVG 0.300045 MAX 0.320495 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51465.3 LOAD: AVG 0.300045 MAX 0.316049 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51465.3 LDB: =============== DONE WITH MIGRATION ================ 51465.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48544000 304.041 21.1205 336.441 21.1205 -110.812 -22.8341 336.441 -22.8341 -493.182 GPRESSURE: 48544000 210.753 -134.141 455.892 155.939 -155.202 -62.7729 284.858 -41.4879 -294.915 PRESSAVG: 48544000 16.7086 22.7722 -42.3599 22.7722 -50.8006 -13.8038 -42.3599 -13.8038 10.9363 GPRESSAVG: 48544000 18.1031 21.654 -42.5491 21.9876 -49.7296 -12.5739 -41.9307 -13.3704 12.404 TIMING: 48544000 CPU: 51463.8, 0.0085039/step Wall: 51463.8, 0.0085039/step, 3.43936 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48544000 1934.7411 10325.3585 6869.6501 81.2455 -67812.7183 -441.2357 0.0000 0.0000 22079.3346 -26963.6241 312.0624 -49042.9587 -26786.0153 312.1363 -99.9843 -79.7882 312581.5149 -7.7186 -6.4075 PRESSURE: 48544500 -68.4312 130.97 -284.759 130.97 -41.7761 345.723 -284.759 345.723 37.2021 GPRESSURE: 48544500 46.795 196.055 -21.5514 -96.1361 1.51123 346.452 -319.752 359.251 -35.4173 PRESSAVG: 48544500 73.8315 11.1325 -104.471 11.1325 5.50577 20.2162 -104.471 20.2162 14.5113 GPRESSAVG: 48544500 73.9829 11.984 -104.218 11.2937 5.46009 21.9048 -105.17 20.2537 13.4552 TIMING: 48544500 CPU: 51468, 0.00839893/step Wall: 51468, 0.00839893/step, 3.39573 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48544500 1951.1079 10496.0090 6833.0081 68.6482 -67858.3083 -392.1586 0.0000 0.0000 22113.4048 -26788.2890 312.5440 -48901.6938 -26616.4773 312.7527 -24.3351 4.2963 311424.9163 31.2828 30.9661 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 14.7846 102.461 225.692 102.461 -268.035 1.90321 225.692 1.90321 179.436 GPRESSURE: 48545000 282.595 328.393 333.68 129.204 -185.3 -150.591 218.455 -9.94543 -55.1612 PRESSAVG: 48545000 7.6487 84.6668 -10.4075 84.6668 2.58806 -32.9393 -10.4075 -32.9393 30.5047 GPRESSAVG: 48545000 9.18187 85.5317 -11.7113 85.4101 2.48038 -34.102 -8.97641 -30.5747 29.7987 TIMING: 48545000 CPU: 51472.3, 0.00850075/step Wall: 51472.3, 0.00850075/step, 3.43572 hours remaining, 3881.757812 MB of memory 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 1909.3262 10335.7285 6855.3065 88.0981 -67932.3212 -441.7189 0.0000 0.0000 22070.8613 -27114.7195 311.9427 -49185.5808 -26944.2796 312.5215 -24.6049 14.0444 311988.2014 13.5805 13.8203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48545000 PRESSURE: 48545500 717.662 -81.987 -316.707 -81.987 424.915 -575.901 -316.707 -575.901 11.9347 GPRESSURE: 48545500 913.639 81.2627 -393.19 -132.919 425.081 -442.642 -455.584 -474.82 -160.88 PRESSAVG: 48545500 -76.3388 -5.80254 1.28628 -5.80254 58.0221 -34.2507 1.28628 -34.2507 4.62386 GPRESSAVG: 48545500 -76.9127 -6.3222 0.564191 -6.52037 58.8529 -33.6263 1.34759 -32.8715 5.11252 TIMING: 48545500 CPU: 51476.6, 0.00863355/step Wall: 51476.6, 0.00863355/step, 3.48819 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48545500 1818.2215 10452.2462 6875.5972 76.5694 -68144.5600 -425.9611 0.0000 0.0000 21863.3828 -27484.5039 309.0102 -49347.8868 -27312.1790 310.8891 384.8370 392.6130 310431.1403 -4.5643 -4.3158 LDB: ============= START OF LOAD BALANCING ============== 51478.6 LDB: ============== END OF LOAD BALANCING =============== 51478.6 LDB: =============== DONE WITH MIGRATION ================ 51478.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51478.9 LDB: Largest compute 2961 load 0.045965 is 15.4% of average load 0.299211 LDB: Average compute 0.010214 is 3.4% of average load 0.299211 LDB: TIME 51478.9 LOAD: AVG 0.299211 MAX 0.326546 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51478.9 LOAD: AVG 0.299211 MAX 0.326546 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51478.9 LOAD: AVG 0.299211 MAX 0.315331 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51478.9 LDB: =============== DONE WITH MIGRATION ================ 51478.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48546000 422.376 -77.389 41.7096 -77.389 580.132 -321.554 41.7096 -321.554 -156.306 GPRESSURE: 48546000 349.019 -5.11793 -267.623 -116.371 676.707 -367.391 132.196 -266.259 -90.7306 PRESSAVG: 48546000 -69.0514 28.4285 -41.6711 28.4285 40.5191 -5.07553 -41.6711 -5.07553 -11.1542 GPRESSAVG: 48546000 -70.6083 27.9136 -42.4605 27.2356 39.1621 -4.85252 -42.4178 -3.65256 -9.33143 TIMING: 48546000 CPU: 51480.8, 0.00844699/step Wall: 51480.8, 0.00844699/step, 3.41164 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48546000 1840.7805 10316.9426 6872.6096 84.4516 -68079.8422 -472.2040 0.0000 0.0000 21676.2618 -27761.0000 306.3655 -49437.2618 -27579.2720 308.7434 282.0675 311.6652 312186.0767 -13.2288 -13.5926 PRESSURE: 48546500 -331.499 356.112 312.752 356.112 -50.2938 -85.417 312.752 -85.417 -103.071 GPRESSURE: 48546500 -335.117 378.143 433.68 223.639 17.922 -13.7546 221.399 42.0854 -106.192 PRESSAVG: 48546500 -31.9118 2.17807 -44.2798 2.17807 -22.579 -29.2413 -44.2798 -29.2413 11.8747 GPRESSAVG: 48546500 -32.0353 2.40208 -44.8614 2.26158 -23.3403 -27.3624 -45.4598 -29.9953 10.8351 TIMING: 48546500 CPU: 51485, 0.00838784/step Wall: 51485, 0.00838784/step, 3.38659 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48546500 1902.7581 10236.6258 6807.0023 87.1857 -68047.3763 -406.8219 0.0000 0.0000 21760.6883 -27659.9381 307.5588 -49420.6263 -27491.4370 307.2603 -161.6213 -141.1289 311823.9342 -14.2054 -14.8468 PRESSURE: 48547000 -166.327 -128.866 -269.322 -128.866 -107.779 -12.4553 -269.322 -12.4553 388.726 GPRESSURE: 48547000 -267.862 -249.655 -430.62 -277.539 -79.0307 81.3959 -157.035 -103.064 513.551 PRESSAVG: 48547000 -64.2554 -8.14533 9.98993 -8.14533 41.1614 72.2137 9.98993 72.2137 14.6929 GPRESSAVG: 48547000 -64.3197 -7.06832 10.9336 -9.01161 41.4034 69.3936 11.3732 72.9891 14.7805 TIMING: 48547000 CPU: 51489.2, 0.00845071/step Wall: 51489.2, 0.00845071/step, 3.4108 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48547000 1780.8508 10339.7303 6934.5895 100.2205 -67761.4126 -657.9580 0.0000 0.0000 21696.5363 -27567.4433 306.6521 -49263.9796 -27397.3481 308.0721 38.2066 55.5526 312060.7403 -2.8004 -2.7119 LDB: ============= START OF LOAD BALANCING ============== 51492.1 LDB: ============== END OF LOAD BALANCING =============== 51492.1 LDB: =============== DONE WITH MIGRATION ================ 51492.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51492.4 LDB: Largest compute 130 load 0.043115 is 14.4% of average load 0.300091 LDB: Average compute 0.010215 is 3.4% of average load 0.300091 LDB: TIME 51492.4 LOAD: AVG 0.300091 MAX 0.325361 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51492.4 LOAD: AVG 0.300091 MAX 0.325361 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51492.4 LOAD: AVG 0.300091 MAX 0.316465 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51492.4 LDB: =============== DONE WITH MIGRATION ================ 51492.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48547500 34.3282 292.907 -8.10952 292.907 -362.946 171.288 -8.10952 171.288 221.042 GPRESSURE: 48547500 21.476 320.504 -4.90273 300.969 -202.817 40.3657 -75.14 197.733 106.743 PRESSAVG: 48547500 -13.0579 63.3402 12.3561 63.3402 9.81942 32.3466 12.3561 32.3466 8.48558 GPRESSAVG: 48547500 -13.4844 63.8391 11.4016 64.8663 10.3581 33.5917 11.7589 30.7858 8.58257 TIMING: 48547500 CPU: 51493.5, 0.00849995/step Wall: 51493.5, 0.00849995/step, 3.42949 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48547500 1848.1684 10426.4443 6897.0507 77.8798 -67805.2652 -779.9784 0.0000 0.0000 21791.1888 -27544.5116 307.9899 -49335.7004 -27379.6890 309.0624 -35.8587 -24.8660 310738.0909 1.7490 1.8187 PRESSURE: 48548000 -532.86 -60.9697 2.18428 -60.9697 -151.394 -126.266 2.18428 -126.266 -267.888 GPRESSURE: 48548000 -509.406 79.3987 -11.2145 69.3369 -108.253 21.8727 108.804 -215.505 -253.893 PRESSAVG: 48548000 -1.89958 68.5101 42.2467 68.5101 9.7174 38.9867 42.2467 38.9867 32.1411 GPRESSAVG: 48548000 0.271362 69.8407 44.9244 68.0755 8.68836 41.5439 42.0025 40.7776 32.6093 TIMING: 48548000 CPU: 51497.7, 0.0084822/step Wall: 51497.7, 0.0084822/step, 3.42116 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48548000 1901.8448 10455.7938 6832.1262 81.1956 -67581.1347 -873.2429 0.0000 0.0000 21854.7462 -27328.6709 308.8882 -49183.4170 -27152.2826 310.3199 -317.3808 -290.5174 311128.7988 13.3196 13.8563 PRESSURE: 48548500 -219.1 -78.0038 157.618 -78.0038 -313.338 172.706 157.618 172.706 -402.155 GPRESSURE: 48548500 -229.681 -48.1891 115.616 33.6397 -271.496 164.957 194.585 121.794 -357.889 PRESSAVG: 48548500 -64.8737 55.8235 56.1987 55.8235 4.39146 27.6373 56.1987 27.6373 0.804222 GPRESSAVG: 48548500 -63.2406 54.4108 54.4159 57.9237 3.52787 24.3871 55.8268 28.483 2.55877 TIMING: 48548500 CPU: 51501.9, 0.00841971/step Wall: 51501.9, 0.00841971/step, 3.39478 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48548500 1876.6721 10452.5562 6854.2058 91.6670 -67878.8678 -548.4519 0.0000 0.0000 21801.4347 -27350.7839 308.1347 -49152.2186 -27180.2036 310.1066 -311.5309 -286.3552 312420.3933 -19.8927 -19.0513 LDB: ============= START OF LOAD BALANCING ============== 51505.6 LDB: ============== END OF LOAD BALANCING =============== 51505.6 LDB: =============== DONE WITH MIGRATION ================ 51505.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51505.9 LDB: Largest compute 155 load 0.041770 is 13.9% of average load 0.300630 LDB: Average compute 0.010238 is 3.4% of average load 0.300630 LDB: TIME 51505.9 LOAD: AVG 0.30063 MAX 0.324149 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51505.9 LOAD: AVG 0.30063 MAX 0.324149 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51505.9 LOAD: AVG 0.30063 MAX 0.316695 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51505.9 LDB: =============== DONE WITH MIGRATION ================ 51505.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48549000 640.059 178.282 -268.221 178.282 -87.7031 -350.261 -268.221 -350.261 -8.95797 GPRESSURE: 48549000 573.43 297.74 -305.038 118.693 42.7123 -461.205 -190.704 -436.017 47.7958 PRESSAVG: 48549000 -61.4995 20.6204 36.5522 20.6204 79.8924 49.0669 36.5522 49.0669 -9.99862 GPRESSAVG: 48549000 -63.217 22.5384 35.8001 19.8762 77.8271 50.4909 36.6012 48.5262 -10.0057 TIMING: 48549000 CPU: 51506.2, 0.00843484/step Wall: 51506.2, 0.00843484/step, 3.39971 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48549000 1863.6779 10343.2671 6882.4058 76.9858 -67751.1633 -635.7279 0.0000 0.0000 21869.9258 -27350.6289 309.1027 -49220.5547 -27183.0404 309.4937 181.1327 221.3126 310953.6187 2.7981 1.5348 PRESSURE: 48549500 -127.438 -187.038 -20.0085 -187.038 -159.604 -77.2162 -20.0085 -77.2162 -38.9214 GPRESSURE: 48549500 -8.64795 -34.8614 61.3891 -103.398 -215.097 99.0389 51.6721 -58.8764 -77.1488 PRESSAVG: 48549500 -13.4894 2.19518 -4.23112 2.19518 -29.6308 11.0888 -4.23112 11.0888 59.0901 GPRESSAVG: 48549500 -14.4368 0.662007 -5.82958 5.72654 -31.6431 12.1722 -2.97423 12.287 57.6552 TIMING: 48549500 CPU: 51510.4, 0.00843866/step Wall: 51510.4, 0.00843866/step, 3.40008 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48549500 1880.4163 10275.4569 6888.3705 79.9284 -68125.4798 -515.7765 0.0000 0.0000 21806.3600 -27710.7242 308.2043 -49517.0841 -27536.5426 309.4811 -108.6543 -100.2979 310211.1966 5.3233 3.8584 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 216.622 140.5 214.006 140.5 -397.967 87.4468 214.006 87.4468 256.589 GPRESSURE: 48550000 208.626 229.494 52.1845 21.9123 -318.379 205.791 257.476 50.6761 294.006 PRESSAVG: 48550000 -18.7347 5.71972 18.8791 5.71972 32.9181 -20.4986 18.8791 -20.4986 24.5718 GPRESSAVG: 48550000 -19.3681 4.2972 18.2699 5.47347 32.0455 -22.1079 19.5998 -18.6677 23.5397 TIMING: 48550000 CPU: 51514.6, 0.00840112/step Wall: 51514.6, 0.00840112/step, 3.38378 hours remaining, 3881.757812 MB of memory 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 1885.9881 10466.2325 6919.0561 92.8899 -67891.0729 -505.3953 0.0000 0.0000 21913.1842 -27119.1174 309.7141 -49032.3016 -26949.1734 310.0321 25.0815 61.4176 312519.4139 12.9184 12.0724 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48550000 LDB: ============= START OF LOAD BALANCING ============== 51519.1 LDB: ============== END OF LOAD BALANCING =============== 51519.1 LDB: =============== DONE WITH MIGRATION ================ 51519.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51519.4 LDB: Largest compute 2882 load 0.041739 is 13.9% of average load 0.300704 LDB: Average compute 0.010206 is 3.4% of average load 0.300704 LDB: TIME 51519.4 LOAD: AVG 0.300704 MAX 0.326405 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51519.4 LOAD: AVG 0.300704 MAX 0.326405 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51519.4 LOAD: AVG 0.300704 MAX 0.317207 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51519.4 LDB: =============== DONE WITH MIGRATION ================ 51519.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48550500 15.9579 -122.858 -174.661 -122.858 215.277 75.4606 -174.661 75.4606 195.858 GPRESSURE: 48550500 20.858 -260.316 -289.104 -206.433 163.593 -14.2162 -117.598 77.8719 249.947 PRESSAVG: 48550500 -27.6852 78.4387 19.3925 78.4387 20.1171 -45.3435 19.3925 -45.3435 10.4751 GPRESSAVG: 48550500 -28.5729 79.3796 19.2115 77.2709 21.6553 -44.9187 19.8215 -46.9827 8.57954 TIMING: 48550500 CPU: 51518.8, 0.00841469/step Wall: 51518.8, 0.00841469/step, 3.38808 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48550500 1865.3028 10255.5874 6914.7835 82.7813 -67912.2443 -556.9844 0.0000 0.0000 21968.4854 -27382.2883 310.4957 -49350.7737 -27210.0180 310.4337 142.3641 144.7993 312843.5154 0.9690 0.5540 PRESSURE: 48551000 403.249 75.3781 -283.877 75.3781 87.153 134.945 -283.877 134.945 777.889 GPRESSURE: 48551000 552.336 64.9265 -94.994 -0.945474 133.416 160.32 -187.571 93.943 603.258 PRESSAVG: 48551000 -27.5678 50.937 6.32612 50.937 42.536 -6.79653 6.32612 -6.79653 13.8628 GPRESSAVG: 48551000 -27.8693 51.9388 4.74614 49.6216 41.9907 -6.94349 5.78493 -5.41629 13.847 TIMING: 48551000 CPU: 51523, 0.00835907/step Wall: 51523, 0.00835907/step, 3.36453 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48551000 1810.8576 10380.7400 6807.3162 90.6990 -67571.4562 -635.6690 0.0000 0.0000 21967.4861 -27150.0262 310.4816 -49117.5123 -26984.6347 309.5575 422.7636 429.6697 312594.3556 9.6103 9.3228 PRESSURE: 48551500 -96.6724 17.3331 322.738 17.3331 278.317 -144.114 322.738 -144.114 208.717 GPRESSURE: 48551500 -149.597 79.9844 401.56 124.425 343.564 -20.8155 217.022 86.3805 334.075 PRESSAVG: 48551500 14.9662 21.7657 7.65336 21.7657 13.9996 71.4251 7.65336 71.4251 10.5735 GPRESSAVG: 48551500 14.1651 20.3746 8.85478 21.4631 14.7538 71.423 5.80549 71.4369 10.0998 TIMING: 48551500 CPU: 51527.2, 0.00841242/step Wall: 51527.2, 0.00841243/step, 3.38483 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48551500 1868.7102 10432.4708 6881.1197 86.8582 -67968.0823 -498.7270 0.0000 0.0000 21959.7013 -27237.9491 310.3716 -49197.6504 -27062.7469 310.0113 130.1203 176.0140 311973.0245 13.1798 13.0062 LDB: ============= START OF LOAD BALANCING ============== 51532.5 LDB: ============== END OF LOAD BALANCING =============== 51532.5 LDB: =============== DONE WITH MIGRATION ================ 51532.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51532.9 LDB: Largest compute 130 load 0.042185 is 14.0% of average load 0.300254 LDB: Average compute 0.010243 is 3.4% of average load 0.300254 LDB: TIME 51532.9 LOAD: AVG 0.300254 MAX 0.32552 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51532.9 LOAD: AVG 0.300254 MAX 0.32552 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51532.9 LOAD: AVG 0.300254 MAX 0.316618 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51532.9 LDB: =============== DONE WITH MIGRATION ================ 51532.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48552000 349.424 -17.2258 -190.943 -17.2258 80.9632 156.179 -190.943 156.179 126.866 GPRESSURE: 48552000 281.765 206.853 -60.1236 -55.742 235.824 235.425 -236.693 16.1815 83.8253 PRESSAVG: 48552000 -98.4626 26.495 16.4058 26.495 74.4631 -42.1481 16.4058 -42.1481 4.49251 GPRESSAVG: 48552000 -97.9999 26.3038 14.3899 24.6639 72.3523 -42.6927 21.7013 -41.8657 3.8648 TIMING: 48552000 CPU: 51531.4, 0.00848483/step Wall: 51531.4, 0.00848483/step, 3.41279 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48552000 1893.3201 10440.0270 6917.3455 93.8670 -67933.8151 -631.6600 0.0000 0.0000 21887.3589 -27333.5567 309.3491 -49220.9155 -27158.6520 310.8696 185.7510 200.4716 310463.0921 -6.5023 -7.2609 PRESSURE: 48552500 434.456 621.163 152.927 621.163 -62.5738 471.39 152.927 471.39 -520.752 GPRESSURE: 48552500 504.594 325.691 146.817 597.755 -116.844 474.46 106.594 316.871 -508.48 PRESSAVG: 48552500 9.39403 127.906 6.02942 127.906 34.141 23.7202 6.02942 23.7202 -25.7476 GPRESSAVG: 48552500 8.85309 126.274 7.91095 130.802 34.7194 24.9676 3.96317 22.2483 -25.9135 TIMING: 48552500 CPU: 51535.6, 0.0083894/step Wall: 51535.6, 0.0083894/step, 3.37324 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48552500 1851.7979 10429.0128 6864.6975 74.5676 -67895.6310 -588.8062 0.0000 0.0000 21934.9169 -27329.4445 310.0213 -49264.3614 -27176.3311 309.4148 -49.6235 -40.2434 311823.1211 5.9291 5.8863 PRESSURE: 48553000 305.215 420.614 183.086 420.614 213.954 -22.2653 183.086 -22.2653 -109.639 GPRESSURE: 48553000 267.533 302.645 37.4875 270.873 245.656 -0.499648 181.542 49.0324 -71.3525 PRESSAVG: 48553000 40.6931 93.4945 23.3977 93.4945 -17.2879 -44.9758 23.3977 -44.9758 5.23993 GPRESSAVG: 48553000 40.984 93.8597 23.8245 90.8926 -15.8497 -43.9963 24.8803 -44.982 3.75611 TIMING: 48553000 CPU: 51539.8, 0.00840885/step Wall: 51539.8, 0.00840885/step, 3.37989 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48553000 1907.2450 10331.5853 6886.2833 77.5832 -67840.1194 -551.0163 0.0000 0.0000 21804.5173 -27383.9216 308.1782 -49188.4389 -27219.8193 309.5054 136.5103 147.2788 311005.4827 9.5484 9.6301 PRESSURE: 48553500 -304.573 -339.365 463.063 -339.365 -450.696 -246.35 463.063 -246.35 -41.4862 GPRESSURE: 48553500 -413.669 -367.346 478.572 -232.447 -455.907 -416.954 362.31 -74.8319 121.82 PRESSAVG: 48553500 -9.32227 34.149 10.0173 34.149 32.2705 -4.10184 10.0173 -4.10184 18.0854 GPRESSAVG: 48553500 -11.0163 35.787 9.79119 34.3156 34.4619 -2.8909 9.29063 -1.84478 16.9041 TIMING: 48553500 CPU: 51544, 0.00844057/step Wall: 51544, 0.00844057/step, 3.39147 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48553500 1864.2520 10312.8197 6820.3490 85.4124 -67612.4821 -768.7145 0.0000 0.0000 21882.9583 -27415.4051 309.2869 -49298.3634 -27244.9055 309.9447 -265.5849 -249.2520 311268.9367 13.6779 13.4499 LDB: ============= START OF LOAD BALANCING ============== 51546 LDB: ============== END OF LOAD BALANCING =============== 51546 LDB: =============== DONE WITH MIGRATION ================ 51546 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51546.3 LDB: Largest compute 140 load 0.042708 is 14.1% of average load 0.301950 LDB: Average compute 0.010246 is 3.4% of average load 0.301950 LDB: TIME 51546.3 LOAD: AVG 0.30195 MAX 0.326084 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51546.3 LOAD: AVG 0.30195 MAX 0.326084 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51546.3 LOAD: AVG 0.30195 MAX 0.318068 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51546.4 LDB: =============== DONE WITH MIGRATION ================ 51546.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48554000 -351.224 -19.6024 -44.5678 -19.6024 279.839 -178.019 -44.5678 -178.019 802.669 GPRESSURE: 48554000 -257.486 -25.2714 35.8614 192.061 299.647 -218.511 32.2688 -158.262 711.867 PRESSAVG: 48554000 4.75089 21.3095 17.8591 21.3095 65.4762 -18.2043 17.8591 -18.2043 -15.3455 GPRESSAVG: 48554000 4.26214 22.1968 18.8298 19.7761 64.4655 -16.5596 19.4174 -18.1921 -13.5131 TIMING: 48554000 CPU: 51548.3, 0.0084674/step Wall: 51548.3, 0.00846741/step, 3.40107 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48554000 1868.0453 10309.7593 6899.6891 103.7529 -67981.4014 -457.4443 0.0000 0.0000 21856.2984 -27401.3006 308.9101 -49257.5990 -27231.7535 309.8171 243.7614 251.3425 311051.3954 18.2939 18.4048 PRESSURE: 48554500 -104.528 574.682 258.461 574.682 105.491 -52.6204 258.461 -52.6204 -537.785 GPRESSURE: 48554500 -143.97 575.212 204.085 420.083 211.574 -100.002 238.856 -2.06204 -566.293 PRESSAVG: 48554500 25.3557 8.60296 45.5366 8.60296 15.1657 9.24521 45.5366 9.24521 7.1619 GPRESSAVG: 48554500 26.8102 7.00954 44.9985 9.90863 15.9755 10.0497 45.219 9.30965 5.34497 TIMING: 48554500 CPU: 51552.5, 0.00841558/step Wall: 51552.5, 0.00841558/step, 3.37909 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48554500 1903.6196 10435.1127 6837.8888 91.8630 -67201.2381 -979.1037 0.0000 0.0000 21952.1460 -26959.7117 310.2648 -48911.8578 -26791.7468 310.2041 -178.9405 -166.2297 311903.0149 15.8944 16.0435 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 -341.957 184.566 -128.197 184.566 -225.883 8.12733 -128.197 8.12733 -433.671 GPRESSURE: 48555000 -287.7 313.452 -70.8014 162.114 -232.026 180.131 -290.502 20.3206 -461.222 PRESSAVG: 48555000 -14.3253 -47.012 23.3572 -47.012 24.5759 -34.4235 23.3572 -34.4235 -22.7404 GPRESSAVG: 48555000 -12.7088 -44.4768 23.1683 -48.825 25.8979 -35.681 23.0452 -34.1761 -23.4707 TIMING: 48555000 CPU: 51556.7, 0.00842398/step Wall: 51556.7, 0.00842398/step, 3.38129 hours remaining, 3881.757812 MB of memory 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 1931.3261 10335.7439 6870.9347 86.0331 -67585.5137 -636.8323 0.0000 0.0000 22189.6224 -26808.6859 313.6212 -48998.3083 -26632.1439 312.5161 -333.8370 -326.9825 311915.1471 -4.1633 -3.4272 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48555000 LDB: ============= START OF LOAD BALANCING ============== 51559.5 LDB: ============== END OF LOAD BALANCING =============== 51559.5 LDB: =============== DONE WITH MIGRATION ================ 51559.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51559.8 LDB: Largest compute 130 load 0.043058 is 14.3% of average load 0.300323 LDB: Average compute 0.010251 is 3.4% of average load 0.300323 LDB: TIME 51559.8 LOAD: AVG 0.300323 MAX 0.323861 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51559.9 LOAD: AVG 0.300323 MAX 0.323861 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51559.9 LOAD: AVG 0.300323 MAX 0.316835 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51559.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51559.9 PRESSURE: 48555500 42.2682 161.288 125.688 161.288 3.64279 210.913 125.688 210.913 576.923 GPRESSURE: 48555500 78.4351 -19.4383 60.2927 171.838 -75.0576 211.039 -169.565 250.648 580.823 PRESSAVG: 48555500 20.2778 -4.26052 27.4589 -4.26052 9.11982 -29.6554 27.4589 -29.6554 12.9097 GPRESSAVG: 48555500 19.669 -3.83024 28.6924 -2.89339 10.6609 -28.262 30.2634 -30.3343 13.7783 TIMING: 48555500 CPU: 51560.9, 0.00847034/step Wall: 51560.9, 0.00847034/step, 3.39872 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48555500 1814.1116 10139.2501 6890.7854 74.9819 -67600.5660 -714.8836 0.0000 0.0000 22157.3726 -27238.9481 313.1654 -49396.3207 -27065.7402 312.0207 207.6113 194.7334 311046.1225 14.1024 14.7027 PRESSURE: 48556000 -448.037 -13.0822 65.6197 -13.0822 162.285 -51.8752 65.6197 -51.8752 -35.5124 GPRESSURE: 48556000 -369.493 38.6475 48.2507 -117.427 185.464 -200.211 95.4927 29.6679 -97.3 PRESSAVG: 48556000 5.02061 15.6636 54.6687 15.6636 -7.23105 -65.3796 54.6687 -65.3796 2.0691 GPRESSAVG: 48556000 4.91628 16.4597 55.9604 17.3514 -8.6673 -65.6846 55.659 -64.6086 0.992328 TIMING: 48556000 CPU: 51565.1, 0.00838184/step Wall: 51565.1, 0.00838184/step, 3.36205 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48556000 1873.6348 10225.9579 6855.9599 85.6343 -67884.6219 -632.2348 0.0000 0.0000 22023.1162 -27452.5537 311.2679 -49475.6699 -27279.7534 309.7007 -107.0883 -93.7762 310562.9431 -0.0471 -0.9196 PRESSURE: 48556500 81.9919 -75.621 -451.975 -75.621 -487.942 63.5892 -451.975 63.5892 -67.5698 GPRESSURE: 48556500 -23.6748 -25.1559 -301.912 -1.72192 -503.082 -42.4857 -475.973 151.727 2.90163 PRESSAVG: 48556500 -33.4083 18.9427 47.4156 18.9427 -25.6522 -20.2682 47.4156 -20.2682 10.8978 GPRESSAVG: 48556500 -33.5117 19.849 47.4905 15.5847 -25.3225 -19.0533 48.3104 -19.7578 10.9408 TIMING: 48556500 CPU: 51569.3, 0.00847745/step Wall: 51569.3, 0.00847744/step, 3.39922 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48556500 1830.7911 10284.7676 6859.7276 74.0692 -67701.2317 -736.9203 0.0000 0.0000 21998.4210 -27390.3755 310.9188 -49388.7965 -27214.6556 310.3910 -157.8399 -174.6184 311065.2344 -16.0543 -15.9644 LDB: ============= START OF LOAD BALANCING ============== 51573 LDB: ============== END OF LOAD BALANCING =============== 51573 LDB: =============== DONE WITH MIGRATION ================ 51573 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51573.4 LDB: Largest compute 130 load 0.044248 is 14.8% of average load 0.299488 LDB: Average compute 0.010258 is 3.4% of average load 0.299488 LDB: TIME 51573.4 LOAD: AVG 0.299488 MAX 0.323583 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51573.4 LOAD: AVG 0.299488 MAX 0.323583 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51573.4 LOAD: AVG 0.299488 MAX 0.315017 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51573.4 LDB: =============== DONE WITH MIGRATION ================ 51573.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48557000 -192.671 64.9347 -256.438 64.9347 -137.546 472.341 -256.438 472.341 41.2265 GPRESSURE: 48557000 -337.666 268.334 -248.298 125.181 -91.2504 506.388 -101.063 360.387 94.0698 PRESSAVG: 48557000 -11.0566 1.65695 -20.7459 1.65695 -84.3854 59.1524 -20.7459 59.1524 -52.4968 GPRESSAVG: 48557000 -10.9033 -0.100416 -21.8449 2.35575 -84.7163 59.7276 -19.8868 56.9344 -51.372 TIMING: 48557000 CPU: 51573.6, 0.00853914/step Wall: 51573.6, 0.00853914/step, 3.42277 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48557000 1847.1421 10344.9200 6813.3981 91.0853 -67651.1052 -757.7889 0.0000 0.0000 22045.3194 -27267.0291 311.5817 -49312.3486 -27095.4230 309.6056 -96.3300 -111.6155 310718.0117 -49.3130 -48.9972 PRESSURE: 48557500 47.6586 -145.747 -56.3747 -145.747 -105.642 113.522 -56.3747 113.522 259.19 GPRESSURE: 48557500 3.34436 77.6029 45.4462 -130.672 -25.5071 114.372 -100.572 -25.5108 242.392 PRESSAVG: 48557500 63.6085 30.3286 -98.3499 30.3286 -8.07027 53.5767 -98.3499 53.5767 -17.8682 GPRESSAVG: 48557500 63.8571 32.6457 -98.4994 32.1199 -6.37229 52.5953 -100.949 54.9277 -17.144 TIMING: 48557500 CPU: 51577.9, 0.00847629/step Wall: 51577.9, 0.00847629/step, 3.3964 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48557500 1854.8978 10247.8106 6817.5814 79.5813 -67806.6776 -679.8505 0.0000 0.0000 21775.4109 -27711.2460 307.7669 -49486.6569 -27527.1393 308.7602 67.0691 73.4099 311108.3369 12.5567 13.4469 PRESSURE: 48558000 163.849 -239.248 -231.902 -239.248 328.386 -263.58 -231.902 -263.58 171.808 GPRESSURE: 48558000 -14.4472 -41.871 -213.451 -263.185 271.452 -214.528 -88.8577 -15.2673 431.003 PRESSAVG: 48558000 93.099 58.9744 5.46588 58.9744 -82.9172 -17.0861 5.46588 -17.0861 18.5085 GPRESSAVG: 48558000 92.387 59.5532 4.65726 58.7157 -82.5979 -16.7117 6.42011 -17.2631 20.2811 TIMING: 48558000 CPU: 51582.1, 0.0084081/step Wall: 51582.1, 0.0084081/step, 3.36791 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48558000 1840.5113 10329.7344 6854.8697 82.6864 -67850.8394 -607.5669 0.0000 0.0000 21816.3019 -27534.3025 308.3448 -49350.6044 -27365.5460 308.1497 221.3473 229.3358 311303.3213 9.5634 10.0234 LDB: ============= START OF LOAD BALANCING ============== 51586.6 LDB: ============== END OF LOAD BALANCING =============== 51586.6 LDB: =============== DONE WITH MIGRATION ================ 51586.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51586.9 LDB: Largest compute 130 load 0.045577 is 15.2% of average load 0.299943 LDB: Average compute 0.010238 is 3.4% of average load 0.299943 LDB: TIME 51586.9 LOAD: AVG 0.299943 MAX 0.32202 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51586.9 LOAD: AVG 0.299943 MAX 0.32202 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51586.9 LOAD: AVG 0.299943 MAX 0.316284 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51586.9 LDB: =============== DONE WITH MIGRATION ================ 51586.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48558500 109.71 57.1161 -131.618 57.1161 191.643 -256.874 -131.618 -256.874 158.16 GPRESSURE: 48558500 119.227 39.1921 -116.278 -104.257 239.541 -69.8085 -165.8 -167.251 136.659 PRESSAVG: 48558500 33.8265 6.47795 0.969097 6.47795 -40.3956 -28.1206 0.969097 -28.1206 -17.5304 GPRESSAVG: 48558500 32.6112 6.51736 4.01887 7.61773 -40.0804 -27.8582 1.93575 -28.4216 -17.4507 TIMING: 48558500 CPU: 51586.3, 0.00847092/step Wall: 51586.3, 0.00847092/step, 3.3919 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48558500 1928.0272 10330.5724 6846.1884 86.7962 -68070.3576 -533.4121 0.0000 0.0000 22019.2576 -27392.9279 311.2133 -49412.1855 -27225.1378 310.1494 153.1708 165.1426 309857.7204 -8.0332 -8.3066 PRESSURE: 48559000 -230.662 -5.4615 63.0479 -5.4615 283.932 286.351 63.0479 286.351 -116.549 GPRESSURE: 48559000 -158.162 8.21184 68.5314 -135.425 267.836 215.762 139.874 393.263 -87.6629 PRESSAVG: 48559000 18.4473 53.2357 -3.85907 53.2357 -9.09949 -7.40525 -3.85907 -7.40525 -1.85384 GPRESSAVG: 48559000 18.0767 53.9884 -1.04445 52.6789 -9.95216 -9.64861 -5.72004 -7.97207 -1.25859 TIMING: 48559000 CPU: 51590.5, 0.00839497/step Wall: 51590.5, 0.00839497/step, 3.36032 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48559000 1823.8911 10386.2039 6864.2100 74.3481 -68186.5991 -322.0702 0.0000 0.0000 21931.8153 -27428.2008 309.9774 -49360.0161 -27249.6885 309.9832 -21.0930 7.3368 310123.9172 2.4980 2.2886 PRESSURE: 48559500 -459.401 -220.681 -151.829 -220.681 -300.984 -272.501 -151.829 -272.501 34.0444 GPRESSURE: 48559500 -460.042 -316.376 -148.474 -173.164 -375.381 -125.287 -57.7075 -224.434 126.301 PRESSAVG: 48559500 64.9592 70.6128 1.00102 70.6128 -40.3606 -24.4418 1.00102 -24.4418 24.2677 GPRESSAVG: 48559500 64.2108 69.7006 -0.756192 70.7055 -40.5532 -19.897 0.97164 -25.3501 24.1069 TIMING: 48559500 CPU: 51594.7, 0.00841892/step Wall: 51594.7, 0.00841892/step, 3.36874 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48559500 1859.5467 10325.4439 6842.6618 97.3120 -67698.1026 -828.3638 0.0000 0.0000 21775.5957 -27625.9062 307.7695 -49401.5020 -27459.0551 308.0722 -242.1136 -236.3739 312370.2480 16.2888 15.9215 LDB: ============= START OF LOAD BALANCING ============== 51600.1 LDB: ============== END OF LOAD BALANCING =============== 51600.1 LDB: =============== DONE WITH MIGRATION ================ 51600.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51600.4 LDB: Largest compute 130 load 0.046356 is 15.4% of average load 0.301586 LDB: Average compute 0.010278 is 3.4% of average load 0.301586 LDB: TIME 51600.4 LOAD: AVG 0.301586 MAX 0.331593 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51600.4 LOAD: AVG 0.301586 MAX 0.331593 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51600.4 LOAD: AVG 0.301586 MAX 0.317558 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51600.4 LDB: =============== DONE WITH MIGRATION ================ 51600.4 Info: useSync: 1 useProxySync: 0 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 -613.665 -459.459 -134.224 -459.459 -6.5161 342.784 -134.224 342.784 364.843 GPRESSURE: 48560000 -583.145 -355.662 -227.766 -450.632 135.209 337.932 -12.0708 212.655 304.557 PRESSAVG: 48560000 1.37509 -41.0976 -62.9953 -41.0976 4.26023 26.6459 -62.9953 26.6459 0.737416 GPRESSAVG: 48560000 0.780771 -41.0855 -62.2465 -42.4281 4.79459 25.3364 -63.475 28.3423 3.81911 TIMING: 48560000 CPU: 51599, 0.00851713/step Wall: 51599, 0.00851713/step, 3.40685 hours remaining, 3881.757812 MB of memory 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 1873.7856 10374.8831 6866.7355 77.5384 -67694.9328 -822.9785 0.0000 0.0000 21855.5548 -27469.4140 308.8996 -49324.9687 -27297.4440 309.1838 -85.1125 -47.7931 311014.8849 2.1242 3.1315 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48560000 PRESSURE: 48560500 -119.816 -155.327 -30.0351 -155.327 -94.8979 -291.367 -30.0351 -291.367 -237.834 GPRESSURE: 48560500 14.5701 -177.017 -74.8723 -241.986 -131.146 -323.605 -195.436 -334.589 -306.217 PRESSAVG: 48560500 -19.1898 -8.59816 -49.6488 -8.59816 -61.9072 -76.9542 -49.6488 -76.9542 -21.7079 GPRESSAVG: 48560500 -18.0857 -8.54927 -49.9706 -8.13043 -60.7604 -78.1258 -47.8847 -76.1496 -24.5592 TIMING: 48560500 CPU: 51603.2, 0.00842818/step Wall: 51603.2, 0.00842818/step, 3.3701 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48560500 1827.2240 10422.0056 6787.6470 78.5580 -67850.4115 -496.9644 0.0000 0.0000 22066.7407 -27165.2006 311.8844 -49231.9412 -26974.2800 310.3850 -150.8494 -140.9312 310960.7556 -34.2683 -34.4684 PRESSURE: 48561000 -164.809 -80.0472 58.6158 -80.0472 -153.804 -123.906 58.6158 -123.906 441.534 GPRESSURE: 48561000 -177.141 -105.922 155.88 119.356 1.35941 -146.721 112.011 -329.358 312.279 PRESSAVG: 48561000 86.7359 10.1147 40.0697 10.1147 -60.6461 -92.5872 40.0697 -92.5872 7.88734 GPRESSAVG: 48561000 88.7756 8.1941 40.7748 11.6934 -61.01 -92.3657 39.4054 -93.3021 10.9906 TIMING: 48561000 CPU: 51607.4, 0.00844746/step Wall: 51607.4, 0.00844746/step, 3.37664 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48561000 1854.7369 10439.4738 6828.7663 71.9553 -67619.8512 -715.1933 0.0000 0.0000 22062.6393 -27077.4728 311.8265 -49140.1121 -26901.9061 311.3319 40.9736 45.4991 310837.7477 11.3257 12.9187 PRESSURE: 48561500 533.469 260.596 -47.1106 260.596 163.67 139.888 -47.1106 139.888 409.662 GPRESSURE: 48561500 393.637 454.138 -147.781 377.031 248.516 23.5369 -67.367 176.616 560.027 PRESSAVG: 48561500 52.3253 14.3529 -11.7536 14.3529 -52.7315 -3.28059 -11.7536 -3.28059 -4.97073 GPRESSAVG: 48561500 53.2351 15.2824 -9.68161 14.5581 -52.8246 -4.61031 -9.73989 -1.6618 -3.91069 TIMING: 48561500 CPU: 51611.6, 0.0084977/step Wall: 51611.6, 0.0084977/step, 3.39554 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48561500 1897.4371 10436.4973 6847.1677 89.6747 -67893.4225 -486.2813 0.0000 0.0000 22137.6563 -26971.2707 312.8867 -49108.9270 -26801.8911 312.2219 368.9336 400.7270 310253.2776 -1.7923 -1.1667 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 130 load 0.043371 is 14.4% of average load 0.300763 LDB: Average compute 0.010248 is 3.4% of average load 0.300763 LDB: TIME 51614 LOAD: AVG 0.300763 MAX 0.331101 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51614 LOAD: AVG 0.300763 MAX 0.331101 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51614 LOAD: AVG 0.300763 MAX 0.317119 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51614 LDB: =============== DONE WITH MIGRATION ================ 51614 Info: useSync: 1 useProxySync: 0 PRESSURE: 48562000 -223.362 -57.3811 240.395 -57.3811 102.237 -342.311 240.395 -342.311 315.294 GPRESSURE: 48562000 -232.4 -97.4676 317.594 132.363 302.843 -394.561 204.554 -196.368 199.483 PRESSAVG: 48562000 0.084821 8.01048 97.5604 8.01048 13.4298 -5.16053 97.5604 -5.16053 -22.6723 GPRESSAVG: 48562000 -1.06792 10.4052 96.2315 4.44118 13.8523 -5.40152 95.6408 -4.75578 -22.1564 TIMING: 48562000 CPU: 51615.9, 0.0084933/step Wall: 51615.9, 0.0084933/step, 3.3926 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48562000 1889.9487 10296.5015 6892.9685 78.8529 -67735.9182 -588.0378 0.0000 0.0000 21984.8332 -27180.8512 310.7268 -49165.6844 -27012.1630 311.4162 64.7232 89.9751 309764.8046 -3.0526 -3.1240 PRESSURE: 48562500 -600.087 43.4605 315.165 43.4605 411.985 -359.152 315.165 -359.152 -164.109 GPRESSURE: 48562500 -597.143 -11.5001 302.595 175.336 421.173 -335.168 355.197 -286.324 -105.727 PRESSAVG: 48562500 4.74459 42.2165 48.7422 42.2165 -17.7282 -9.19188 48.7422 -9.19188 0.469029 GPRESSAVG: 48562500 4.8257 42.945 49.7499 44.3619 -17.7197 -7.1893 50.7217 -7.65531 3.91194 TIMING: 48562500 CPU: 51620.2, 0.00853385/step Wall: 51620.2, 0.00853385/step, 3.40761 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48562500 1899.5296 10406.0308 6860.8297 83.5758 -67736.3164 -738.4959 0.0000 0.0000 22018.4594 -27206.3871 311.2020 -49224.8465 -27029.4689 310.7024 -117.4039 -93.8990 310836.0607 -4.1715 -2.9940 PRESSURE: 48563000 308.532 -313.666 80.8606 -313.666 75.6855 402.209 80.8606 402.209 -420.853 GPRESSURE: 48563000 470.551 -95.2869 104.829 -388.35 -129.8 369.144 17.8672 42.2814 -426.269 PRESSAVG: 48563000 21.3624 -4.60282 33.3034 -4.60282 -91.5441 33.7777 33.3034 33.7777 14.1867 GPRESSAVG: 48563000 22.0892 -2.92714 32.8802 -5.34456 -92.9767 33.5454 31.1735 33.2298 14.9045 TIMING: 48563000 CPU: 51624.4, 0.00847821/step Wall: 51624.4, 0.00847821/step, 3.38422 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48563000 1850.2449 10333.1137 6835.4954 82.5305 -67743.2515 -593.7043 0.0000 0.0000 21933.0798 -27302.4915 309.9953 -49235.5713 -27134.9788 310.1559 -12.2116 -28.5060 311569.0346 -18.6650 -18.6610 LDB: ============= START OF LOAD BALANCING ============== 51627.2 LDB: ============== END OF LOAD BALANCING =============== 51627.2 LDB: =============== DONE WITH MIGRATION ================ 51627.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51627.5 LDB: Largest compute 130 load 0.042676 is 14.2% of average load 0.300716 LDB: Average compute 0.010264 is 3.4% of average load 0.300716 LDB: TIME 51627.5 LOAD: AVG 0.300716 MAX 0.329466 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51627.6 LOAD: AVG 0.300716 MAX 0.329466 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51627.6 LOAD: AVG 0.300716 MAX 0.317226 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51627.6 LDB: =============== DONE WITH MIGRATION ================ 51627.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48563500 261.636 -1.73185 -63.0408 -1.73185 -385.629 -187.963 -63.0408 -187.963 113.288 GPRESSURE: 48563500 231.612 -51.0314 -182.542 -120.213 -252.38 -167.775 -22.3218 -310.732 97.6737 PRESSAVG: 48563500 114.866 53.8766 -6.93557 53.8766 3.5887 3.61475 -6.93557 3.61475 -1.05723 GPRESSAVG: 48563500 113.4 53.0245 -8.25526 53.4031 4.56052 5.49344 -6.81777 5.29495 -1.59641 TIMING: 48563500 CPU: 51628.6, 0.00845995/step Wall: 51628.6, 0.00845995/step, 3.37576 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48563500 1858.6207 10438.7064 6856.3142 96.3538 -67789.8041 -573.7486 0.0000 0.0000 22057.6707 -27055.8869 311.7562 -49113.5576 -26878.8817 311.2833 -3.5681 25.6353 310795.1113 39.1326 38.7880 PRESSURE: 48564000 -671.279 37.1338 -23.1779 37.1338 -121.472 -215.984 -23.1779 -215.984 -194.811 GPRESSURE: 48564000 -597.807 142.936 -64.4301 123.433 -169.508 -172.121 190.091 -168.091 -168.88 PRESSAVG: 48564000 34.5829 11.7556 -76.9401 11.7556 -114.077 25.1085 -76.9401 25.1085 4.646 GPRESSAVG: 48564000 34.1814 12.6017 -77.7181 11.2216 -114.944 22.4711 -78.945 25.4868 4.70324 TIMING: 48564000 CPU: 51632.8, 0.00841757/step Wall: 51632.8, 0.00841757/step, 3.35767 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48564000 1882.9330 10399.8211 6856.1120 94.2414 -67625.3791 -788.6175 0.0000 0.0000 21941.2961 -27239.5930 310.1114 -49180.8891 -27068.8385 311.6631 -329.1872 -312.0651 310967.9881 -24.9493 -25.3531 PRESSURE: 48564500 -295.056 -190.881 -237.298 -190.881 -574.406 343.248 -237.298 343.248 -539.21 GPRESSURE: 48564500 -285.854 -428.18 -375.382 -38.5465 -514.685 363.895 -183.815 326.122 -558.894 PRESSAVG: 48564500 10.0447 21.4171 -10.9762 21.4171 -35.6201 -13.8899 -10.9762 -13.8899 -2.72305 GPRESSAVG: 48564500 10.5607 19.4616 -10.2153 20.9484 -34.7942 -13.6961 -11.209 -13.28 -3.37706 TIMING: 48564500 CPU: 51637.1, 0.00847216/step Wall: 51637.1, 0.00847216/step, 3.37827 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48564500 1835.0007 10410.4040 6873.2238 72.0145 -67436.2602 -743.4013 0.0000 0.0000 22000.0700 -26988.9485 310.9421 -48989.0184 -26818.7623 310.6558 -469.5576 -453.1441 312011.1712 -9.4328 -9.2035 LDB: ============= START OF LOAD BALANCING ============== 51640.7 LDB: ============== END OF LOAD BALANCING =============== 51640.7 LDB: =============== DONE WITH MIGRATION ================ 51640.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51641.1 LDB: Largest compute 130 load 0.042934 is 14.3% of average load 0.300210 LDB: Average compute 0.010238 is 3.4% of average load 0.300210 LDB: TIME 51641.1 LOAD: AVG 0.30021 MAX 0.32387 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51641.1 LOAD: AVG 0.30021 MAX 0.32387 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51641.1 LOAD: AVG 0.30021 MAX 0.316396 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51641.1 LDB: =============== DONE WITH MIGRATION ================ 51641.1 Info: useSync: 1 useProxySync: 0 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 127.543 -371.266 -248.643 -371.266 -371.425 21.6593 -248.643 21.6593 698.982 GPRESSURE: 48565000 18.3979 -199.307 -160.681 -152.083 -262.838 132.373 -313.506 92.3131 714.046 PRESSAVG: 48565000 94.3768 40.8281 -90.2113 40.8281 -63.9045 -46.4471 -90.2113 -46.4471 -26.8746 GPRESSAVG: 48565000 94.3527 41.3619 -90.8702 43.3299 -66.5136 -47.1397 -92.493 -45.8628 -26.5798 TIMING: 48565000 CPU: 51641.3, 0.00845498/step Wall: 51641.3, 0.00845498/step, 3.37025 hours remaining, 3881.757812 MB of memory 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 1850.2897 10388.9247 6915.8455 97.3809 -67864.8523 -546.6952 0.0000 0.0000 22114.3551 -27044.7515 312.5574 -49159.1066 -26866.6871 310.5797 151.7001 156.5352 310750.3672 1.1992 0.4198 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48565000 PRESSURE: 48565500 -42.943 130.251 441.398 130.251 -183.05 -376.19 441.398 -376.19 -157.42 GPRESSURE: 48565500 -50.2836 102.556 431.664 -31.5177 -271.194 -441.344 409.898 -465.933 18.6584 PRESSAVG: 48565500 -19.0838 -24.1172 -4.69238 -24.1172 -43.828 -51.3657 -4.69238 -51.3657 6.67747 GPRESSAVG: 48565500 -20.9895 -25.296 -3.32689 -25.2588 -41.8775 -50.5901 -2.853 -50.469 6.92568 TIMING: 48565500 CPU: 51645.5, 0.00848509/step Wall: 51645.5, 0.00848509/step, 3.38107 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48565500 1879.6450 10334.7389 6888.3167 75.9014 -67757.5743 -716.7936 0.0000 0.0000 21887.8981 -27407.8678 309.3567 -49295.7659 -27240.8836 310.6233 -127.8042 -100.9399 310392.2722 -18.7448 -18.6471 PRESSURE: 48566000 335.121 -334.865 98.3337 -334.865 204.437 202.308 98.3337 202.308 -466.075 GPRESSURE: 48566000 415.539 -489.687 174.822 -426.69 186.594 111.944 -122.838 172.189 -519.242 PRESSAVG: 48566000 31.7292 74.2008 18.3188 74.2008 -23.4654 -50.1279 18.3188 -50.1279 2.61097 GPRESSAVG: 48566000 31.3748 74.5253 18.3833 74.0962 -23.5299 -48.5167 17.8441 -50.1344 1.38344 TIMING: 48566000 CPU: 51649.8, 0.00851135/step Wall: 51649.8, 0.00851135/step, 3.39035 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48566000 1876.9240 10275.9151 6885.8886 89.9549 -68058.7174 -394.9941 0.0000 0.0000 21924.3338 -27400.6952 309.8717 -49325.0289 -27234.1126 309.8177 24.4944 27.6304 311209.8893 3.6249 3.0761 LDB: ============= START OF LOAD BALANCING ============== 51654.3 LDB: ============== END OF LOAD BALANCING =============== 51654.3 LDB: =============== DONE WITH MIGRATION ================ 51654.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51654.7 LDB: Largest compute 1400 load 0.041383 is 13.7% of average load 0.301176 LDB: Average compute 0.010268 is 3.4% of average load 0.301176 LDB: TIME 51654.7 LOAD: AVG 0.301176 MAX 0.325494 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51654.7 LOAD: AVG 0.301176 MAX 0.325494 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51654.7 LOAD: AVG 0.301176 MAX 0.317535 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51654.7 LDB: =============== DONE WITH MIGRATION ================ 51654.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48566500 776.076 397.478 398.357 397.478 598.306 -229.475 398.357 -229.475 -222.575 GPRESSURE: 48566500 656.205 338.841 396.555 252.115 744.648 -291.406 270.673 -38.9823 -198.837 PRESSAVG: 48566500 63.8747 20.3565 7.1262 20.3565 -22.2532 0.478535 7.1262 0.478535 16.515 GPRESSAVG: 48566500 62.7732 21.6463 7.80727 20.5636 -23.0814 1.74301 6.47002 -0.126268 18.9252 TIMING: 48566500 CPU: 51654.1, 0.00854103/step Wall: 51654.1, 0.00854103/step, 3.40099 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48566500 1907.8796 10258.5069 6871.0189 87.4961 -67946.6253 -587.2914 0.0000 0.0000 21907.7043 -27501.3108 309.6367 -49409.0151 -27335.3988 309.2959 383.9355 400.6720 310125.8047 19.3788 19.5390 PRESSURE: 48567000 -469.227 -185.461 363.1 -185.461 -636.107 -372.239 363.1 -372.239 -164.439 GPRESSURE: 48567000 -315.055 -266.215 268.316 -158.684 -693.592 -252.813 492.794 -461.798 -183.816 PRESSAVG: 48567000 30.0759 -12.1808 24.2581 -12.1808 -11.7617 -8.37994 24.2581 -8.37994 -15.5643 GPRESSAVG: 48567000 29.3137 -12.5557 22.8577 -12.2557 -10.7064 -8.15296 27.065 -9.30586 -16.7051 TIMING: 48567000 CPU: 51658.3, 0.00855269/step Wall: 51658.3, 0.00855269/step, 3.40445 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48567000 1876.3092 10365.6365 6809.7732 80.2458 -67637.3446 -836.2535 0.0000 0.0000 22043.5025 -27298.1308 311.5560 -49341.6333 -27126.4044 309.6250 -423.2575 -397.4877 309794.7041 0.9166 0.6341 PRESSURE: 48567500 -301.114 -160.898 -397.05 -160.898 -315.653 -200.712 -397.05 -200.712 -74.1253 GPRESSURE: 48567500 -176.069 -73.9542 -294.039 28.461 -391.699 -184.87 -389.591 -65.7051 -62.1068 PRESSAVG: 48567500 17.1632 -61.4734 -45.8446 -61.4734 0.314024 -50.3292 -45.8446 -50.3292 10.9922 GPRESSAVG: 48567500 17.1685 -61.5768 -43.78 -58.8788 -1.05983 -49.8433 -46.9312 -50.2052 12.0174 TIMING: 48567500 CPU: 51662.6, 0.00854663/step Wall: 51662.6, 0.00854663/step, 3.40085 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48567500 1933.1803 10295.4652 6810.6036 81.6535 -67799.2300 -620.8701 0.0000 0.0000 21974.7263 -27324.4712 310.5839 -49299.1975 -27149.2559 309.8702 -230.2974 -209.9583 309560.6644 9.4898 9.3753 LDB: ============= START OF LOAD BALANCING ============== 51668 LDB: ============== END OF LOAD BALANCING =============== 51668 LDB: =============== DONE WITH MIGRATION ================ 51668 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51668.3 LDB: Largest compute 2942 load 0.041583 is 13.8% of average load 0.302031 LDB: Average compute 0.010285 is 3.4% of average load 0.302031 LDB: TIME 51668.3 LOAD: AVG 0.302031 MAX 0.328774 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51668.3 LOAD: AVG 0.302031 MAX 0.328774 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51668.3 LOAD: AVG 0.302031 MAX 0.318501 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51668.3 LDB: =============== DONE WITH MIGRATION ================ 51668.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48568000 386.101 198.669 -249.31 198.669 -473.38 302.758 -249.31 302.758 -93.5604 GPRESSURE: 48568000 412.624 127.968 -188.425 279.661 -464.285 263.19 -169.294 414.659 -80.437 PRESSAVG: 48568000 10.9296 19.4752 85.3758 19.4752 -11.5257 11.9791 85.3758 11.9791 14.7707 GPRESSAVG: 48568000 10.8623 19.9039 84.4461 19.4237 -11.6581 12.0688 84.895 12.6162 16.2405 TIMING: 48568000 CPU: 51666.9, 0.00852501/step Wall: 51666.9, 0.00852501/step, 3.39106 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48568000 1903.3226 10362.6605 6834.2674 78.6242 -67604.4305 -784.8417 0.0000 0.0000 21887.6252 -27322.7722 309.3529 -49210.3975 -27141.5861 310.4427 -60.2798 -44.0326 310962.9316 4.7249 5.1483 PRESSURE: 48568500 -173.844 -31.4029 -215.47 -31.4029 -321.702 287.531 -215.47 287.531 -381.223 GPRESSURE: 48568500 -121.896 4.07485 -20.798 -44.5246 -345.874 260.304 15.9116 133.063 -395.623 PRESSAVG: 48568500 55.7026 28.1915 -10.0069 28.1915 -63.9182 -27.4533 -10.0069 -27.4533 26.8574 GPRESSAVG: 48568500 56.9324 30.3301 -8.77513 28.8938 -62.8274 -29.1258 -8.89292 -29.3551 27.96 TIMING: 48568500 CPU: 51671.1, 0.00846713/step Wall: 51671.1, 0.00846713/step, 3.36686 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48568500 1902.2208 10256.8454 6819.7244 83.1297 -67650.8180 -750.3739 0.0000 0.0000 22081.1594 -27258.1122 312.0882 -49339.2716 -27079.8862 310.1337 -292.2566 -287.7975 311492.0351 6.2139 7.3550 PRESSURE: 48569000 -563.367 189.532 45.9128 189.532 -931.051 87.5793 45.9128 87.5793 99.3381 GPRESSURE: 48569000 -580.229 210.899 28.5598 251.425 -829.103 124.495 134.476 -37.7596 32.8716 PRESSAVG: 48569000 59.8017 51.008 -9.67137 51.008 -82.5982 46.3055 -9.67137 46.3055 7.86538 GPRESSAVG: 48569000 60.3045 51.9657 -8.86548 51.8659 -83.519 48.5331 -10.8946 46.4294 7.40942 TIMING: 48569000 CPU: 51675.3, 0.0084642/step Wall: 51675.3, 0.0084642/step, 3.36452 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48569000 1935.8133 10502.5191 6746.4985 90.7256 -67760.0230 -646.3140 0.0000 0.0000 21941.4130 -27189.3674 310.1131 -49130.7804 -27014.6854 310.5130 -465.0267 -458.8202 311384.8081 -4.9770 -5.2684 PRESSURE: 48569500 319.665 -194.053 -188.46 -194.053 -406.881 -25.1024 -188.46 -25.1024 392.451 GPRESSURE: 48569500 284.95 -98.8612 -83.6271 -195.806 -128.24 107.808 -131.344 182.032 331.977 PRESSAVG: 48569500 94.123 -14.2763 -52.4585 -14.2763 -25.5447 -37.8258 -52.4585 -37.8258 -1.21311 GPRESSAVG: 48569500 94.9511 -13.6548 -53.7971 -16.2594 -25.2392 -36.8753 -52.5756 -36.2116 -1.19841 TIMING: 48569500 CPU: 51679.6, 0.00844644/step Wall: 51679.6, 0.00844644/step, 3.35629 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48569500 1861.6397 10351.1207 6867.9651 88.6860 -67691.2574 -677.4375 0.0000 0.0000 21836.3126 -27362.9708 308.6276 -49199.2834 -27197.0129 310.2478 101.7448 162.8954 311170.7080 22.4551 22.8378 LDB: ============= START OF LOAD BALANCING ============== 51681.5 LDB: ============== END OF LOAD BALANCING =============== 51681.5 LDB: =============== DONE WITH MIGRATION ================ 51681.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51681.9 LDB: Largest compute 1458 load 0.042388 is 14.1% of average load 0.300603 LDB: Average compute 0.010254 is 3.4% of average load 0.300603 LDB: TIME 51681.9 LOAD: AVG 0.300603 MAX 0.322917 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51681.9 LOAD: AVG 0.300603 MAX 0.322917 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51681.9 LOAD: AVG 0.300603 MAX 0.316973 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51681.9 LDB: =============== DONE WITH MIGRATION ================ 51681.9 Info: useSync: 1 useProxySync: 0 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 -670.193 -384.678 349.583 -384.678 -393.34 -105.315 349.583 -105.315 -464.376 GPRESSURE: 48570000 -658.998 -106.773 198.584 -277.33 -345.117 -104.78 208.799 -241.082 -463.881 PRESSAVG: 48570000 22.6091 0.77633 4.00646 0.77633 -2.01193 36.4185 4.00646 36.4185 25.4063 GPRESSAVG: 48570000 22.9324 0.88767 3.87711 2.09256 -1.84011 34.6751 4.20623 34.1203 24.4274 TIMING: 48570000 CPU: 51683.8, 0.00852071/step Wall: 51683.8, 0.00852071/step, 3.38462 hours remaining, 3881.757812 MB of memory 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 1883.7772 10382.6398 6841.8358 82.7705 -67845.2843 -726.5957 0.0000 0.0000 21796.2831 -27584.5735 308.0619 -49380.8567 -27415.7649 309.6409 -509.3030 -489.3322 309882.8336 15.3345 15.1732 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48570000 PRESSURE: 48570500 532.956 116.684 121.7 116.684 120.461 -331.487 121.7 -331.487 -125.903 GPRESSURE: 48570500 508.484 184.242 110.885 -27.2491 -50.6067 -420.498 210.03 -141.036 9.36563 PRESSAVG: 48570500 85.8042 -1.65271 22.6856 -1.65271 -41.1107 75.5438 22.6856 75.5438 -22.1503 GPRESSAVG: 48570500 86.7602 0.961041 22.6995 -3.00938 -41.0485 78.23 23.4241 74.7502 -23.4405 TIMING: 48570500 CPU: 51688, 0.00842924/step Wall: 51688, 0.00842924/step, 3.34711 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48570500 1889.8107 10468.6350 6856.7935 77.3153 -68093.4268 -478.7436 0.0000 0.0000 21982.7404 -27296.8755 310.6972 -49279.6159 -27128.6386 310.1604 175.8382 155.7476 309989.2520 7.5144 7.4238 PRESSURE: 48571000 -323.64 242.278 89.3173 242.278 -263.798 -374.075 89.3173 -374.075 -301.562 GPRESSURE: 48571000 -300.772 209.859 -283.453 325.86 -156.839 -294.749 244.81 -294.35 -361.064 PRESSAVG: 48571000 76.3231 -31.3399 16.9521 -31.3399 -71.1115 34.0272 16.9521 34.0272 19.9281 GPRESSAVG: 48571000 76.7558 -35.2808 17.7525 -28.6659 -70.67 33.0378 15.1805 34.9007 22.2683 TIMING: 48571000 CPU: 51692.3, 0.00842017/step Wall: 51692.3, 0.00842017/step, 3.34234 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48571000 1869.6500 10341.1662 6856.3741 77.2227 -67949.6831 -719.2936 0.0000 0.0000 21855.8223 -27668.7413 308.9034 -49524.5636 -27494.4334 310.5537 -296.3333 -272.8914 311149.5147 8.3799 9.4514 LDB: ============= START OF LOAD BALANCING ============== 51695.1 LDB: ============== END OF LOAD BALANCING =============== 51695.1 LDB: =============== DONE WITH MIGRATION ================ 51695.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51695.4 LDB: Largest compute 1194 load 0.038857 is 12.9% of average load 0.300265 LDB: Average compute 0.010223 is 3.4% of average load 0.300265 LDB: TIME 51695.4 LOAD: AVG 0.300265 MAX 0.327603 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51695.4 LOAD: AVG 0.300265 MAX 0.327603 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51695.4 LOAD: AVG 0.300265 MAX 0.3156 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51695.4 LDB: =============== DONE WITH MIGRATION ================ 51695.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48571500 312.668 7.5127 -755.469 7.5127 -234.555 -212.027 -755.469 -212.027 -145.916 GPRESSURE: 48571500 289.798 -70.9124 -804.527 -96.3146 -10.3153 -301.347 -448.295 -195.336 -222.081 PRESSAVG: 48571500 33.2393 -33.99 -14.1049 -33.99 19.9721 17.3921 -14.1049 17.3921 25.9922 GPRESSAVG: 48571500 31.8951 -31.9337 -13.3999 -35.8936 18.1136 18.5954 -12.9121 17.4769 25.7394 TIMING: 48571500 CPU: 51696.5, 0.00842225/step Wall: 51696.5, 0.00842225/step, 3.342 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48571500 1959.6818 10494.8884 6893.3610 82.3692 -68094.2060 -508.1434 0.0000 0.0000 21853.3148 -27318.7341 308.8679 -49172.0490 -27153.1920 310.1667 -22.6013 19.1340 309833.7275 26.4012 25.2494 PRESSURE: 48572000 -91.5633 46.895 -37.8934 46.895 -180.133 -19.7341 -37.8934 -19.7341 79.2766 GPRESSURE: 48572000 145.439 45.0597 87.341 80.0567 -450.234 20.5955 8.62958 -103.959 182.755 PRESSAVG: 48572000 62.4299 -56.8879 -17.0665 -56.8879 -45.2608 -12.7703 -17.0665 -12.7703 12.2951 GPRESSAVG: 48572000 60.9561 -56.3322 -21.4361 -56.0755 -45.207 -12.4129 -17.7717 -14.1302 12.7395 TIMING: 48572000 CPU: 51700.7, 0.00844797/step Wall: 51700.7, 0.00844797/step, 3.35103 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48572000 1849.1569 10402.8333 6842.2461 77.7179 -67636.9669 -623.9018 0.0000 0.0000 21628.2114 -27460.7030 305.6864 -49088.9144 -27293.7579 309.8463 -64.1398 -40.6799 311814.4589 9.8214 9.4962 PRESSURE: 48572500 389.983 69.6446 115.763 69.6446 -190.405 433.962 115.763 433.962 -103.95 GPRESSURE: 48572500 312.58 77.5127 192.977 -36.0963 -17.2414 529.017 101.167 268.59 -115.892 PRESSAVG: 48572500 20.5101 -24.3865 2.99272 -24.3865 8.27874 8.26249 2.99272 8.26249 -5.04253 GPRESSAVG: 48572500 20.338 -25.7943 5.18867 -24.2704 10.16 8.52414 2.63672 7.45435 -4.51651 TIMING: 48572500 CPU: 51704.9, 0.00841795/step Wall: 51704.9, 0.00841795/step, 3.33795 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48572500 1873.3937 10403.8244 6843.4108 91.8944 -67997.7862 -617.2083 0.0000 0.0000 21917.7051 -27484.7661 309.7780 -49402.4712 -27313.9390 308.6558 31.8761 59.8157 310669.6933 7.9154 8.6605 LDB: ============= START OF LOAD BALANCING ============== 51708.6 LDB: ============== END OF LOAD BALANCING =============== 51708.6 LDB: =============== DONE WITH MIGRATION ================ 51708.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51708.9 LDB: Largest compute 1260 load 0.042697 is 14.2% of average load 0.300139 LDB: Average compute 0.010238 is 3.4% of average load 0.300139 LDB: TIME 51708.9 LOAD: AVG 0.300139 MAX 0.321831 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51708.9 LOAD: AVG 0.300139 MAX 0.321831 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51708.9 LOAD: AVG 0.300139 MAX 0.316455 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51708.9 LDB: =============== DONE WITH MIGRATION ================ 51708.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48573000 302.98 -337.827 216.214 -337.827 234.829 99.4883 216.214 99.4883 845.192 GPRESSURE: 48573000 182.168 -516.503 375.022 -391.666 339.738 232.549 188.964 -150.079 919.66 PRESSAVG: 48573000 -7.28567 -100.926 52.0651 -100.926 12.0761 28.5255 52.0651 28.5255 12.1851 GPRESSAVG: 48573000 -4.37913 -103.697 54.8007 -101.286 12.7557 27.3122 52.0327 29.0407 10.9737 TIMING: 48573000 CPU: 51709.1, 0.00850114/step Wall: 51709.1, 0.00850114/step, 3.36976 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48573000 1869.3085 10348.3326 6881.1019 93.7695 -67771.0096 -601.6935 0.0000 0.0000 21875.2788 -27304.9118 309.1784 -49180.1906 -27134.7896 310.3176 461.0004 480.5220 310699.5530 5.6585 6.4501 PRESSURE: 48573500 255.322 -464.993 -58.4386 -464.993 235.053 -162.792 -58.4386 -162.792 298.713 GPRESSURE: 48573500 388.389 -517.952 6.42018 -358.754 280.88 -120.343 -135.532 -62.9256 227.769 PRESSAVG: 48573500 92.173 -30.1638 -17.4866 -30.1638 -58.8077 -42.0377 -17.4866 -42.0377 18.8734 GPRESSAVG: 48573500 92.6573 -30.9326 -19.9189 -30.8512 -57.9164 -40.7716 -16.8551 -43.1477 18.4892 TIMING: 48573500 CPU: 51713.4, 0.00843006/step Wall: 51713.4, 0.00843005/step, 3.34041 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48573500 1857.5406 10320.2303 6895.8721 84.9855 -67933.6640 -406.9236 0.0000 0.0000 22026.9582 -27155.0008 311.3222 -49181.9590 -26980.6442 310.1329 263.0297 299.0129 309405.0898 17.4129 17.7434 PRESSURE: 48574000 582.233 -73.5916 -274.16 -73.5916 406.263 -296.241 -274.16 -296.241 208.587 GPRESSURE: 48574000 547.526 -81.4029 -302.26 22.6932 523.73 -396.619 -227.591 -112.466 158.11 PRESSAVG: 48574000 -6.70235 -6.35664 -44.524 -6.35664 -13.9904 55.2655 -44.524 55.2655 10.8658 GPRESSAVG: 48574000 -4.63699 -4.30176 -43.3213 -4.97542 -12.9024 55.4237 -42.0265 54.6542 12.0004 TIMING: 48574000 CPU: 51717.6, 0.00847591/step Wall: 51717.6, 0.00847592/step, 3.3574 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48574000 1895.3755 10377.9234 6877.2299 78.2238 -67894.5939 -582.9161 0.0000 0.0000 21923.5766 -27325.1808 309.8610 -49248.7573 -27149.5981 310.7069 399.0276 409.7889 309950.9464 -3.2756 -1.8463 LDB: ============= START OF LOAD BALANCING ============== 51722.1 LDB: ============== END OF LOAD BALANCING =============== 51722.1 LDB: =============== DONE WITH MIGRATION ================ 51722.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51722.5 LDB: Largest compute 1194 load 0.041100 is 13.6% of average load 0.301507 LDB: Average compute 0.010261 is 3.4% of average load 0.301507 LDB: TIME 51722.5 LOAD: AVG 0.301507 MAX 0.323392 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51722.5 LOAD: AVG 0.301507 MAX 0.323392 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51722.5 LOAD: AVG 0.301507 MAX 0.318045 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51722.5 LDB: =============== DONE WITH MIGRATION ================ 51722.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48574500 19.864 121.383 52.0239 121.383 -141.351 298.59 52.0239 298.59 524.822 GPRESSURE: 48574500 146.778 320.503 137.536 317.741 -203.608 136.162 -153.835 331.571 508.806 PRESSAVG: 48574500 13.0553 -46.6855 -9.23319 -46.6855 -23.385 -3.94316 -9.23319 -3.94316 -9.29101 GPRESSAVG: 48574500 12.8987 -45.7994 -7.80681 -48.4016 -25.7639 -3.46436 -8.35061 -2.81809 -7.24158 TIMING: 48574500 CPU: 51721.9, 0.00850568/step Wall: 51721.9, 0.00850568/step, 3.36801 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48574500 1858.7881 10538.4708 6840.1967 84.9726 -67761.1589 -665.3787 0.0000 0.0000 22022.9345 -27081.1749 311.2653 -49104.1094 -26913.7417 310.9370 134.4452 150.6585 311088.8091 -6.5402 -6.7023 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 -503.365 -116.157 -62.535 -116.157 -351.598 485.743 -62.535 485.743 -448.429 GPRESSURE: 48575000 -325.075 -133.036 -42.1227 26.7854 -320.486 419.275 -78.5004 358.771 -588.824 PRESSAVG: 48575000 49.553 -25.4071 14.3363 -25.4071 -3.32941 24.3093 14.3363 24.3093 9.28748 GPRESSAVG: 48575000 50.9401 -25.9284 15.01 -24.296 -3.50558 23.5068 12.8573 22.4952 7.72115 TIMING: 48575000 CPU: 51726.1, 0.00847272/step Wall: 51726.1, 0.00847272/step, 3.35379 hours remaining, 3881.757812 MB of memory 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 1841.3054 10299.9728 6891.7613 82.1017 -67813.7602 -558.0877 0.0000 0.0000 21996.1645 -27260.5421 310.8869 -49256.7067 -27090.0454 311.4008 -434.4641 -411.4620 311536.1408 18.5037 18.3852 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48575000 PRESSURE: 48575500 54.0185 -295.818 246.761 -295.818 -297.44 103.878 246.761 103.878 -169.343 GPRESSURE: 48575500 -12.5143 -156.661 448.75 -542.311 -236.359 -1.99811 4.70117 141.058 -106.43 PRESSAVG: 48575500 14.5443 40.8444 20.0121 40.8444 -3.44715 26.1475 20.0121 26.1475 2.06071 GPRESSAVG: 48575500 16.2515 42.3684 18.7276 41.4609 -2.06587 25.1913 23.1125 27.3687 1.25671 TIMING: 48575500 CPU: 51730.4, 0.00852192/step Wall: 51730.4, 0.00852192/step, 3.37208 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48575500 1938.4990 10388.8541 6865.5833 81.5097 -67871.3017 -675.2224 0.0000 0.0000 21960.0664 -27312.0116 310.3767 -49272.0780 -27147.1955 309.5356 -137.5880 -118.4343 310078.8273 4.3860 5.1475 LDB: ============= START OF LOAD BALANCING ============== 51735.7 LDB: ============== END OF LOAD BALANCING =============== 51735.7 LDB: =============== DONE WITH MIGRATION ================ 51735.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51736.1 LDB: Largest compute 1194 load 0.041914 is 13.9% of average load 0.301382 LDB: Average compute 0.010277 is 3.4% of average load 0.301382 LDB: TIME 51736.1 LOAD: AVG 0.301382 MAX 0.327997 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51736.1 LOAD: AVG 0.301382 MAX 0.327997 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51736.1 LOAD: AVG 0.301382 MAX 0.317957 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51736.1 LDB: =============== DONE WITH MIGRATION ================ 51736.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48576000 -98.0247 158.03 -97.0941 158.03 74.2326 338.126 -97.0941 338.126 -41.863 GPRESSURE: 48576000 -40.6998 381.966 -169.695 68.3708 82.4049 395.15 -198.924 206.671 -84.502 PRESSAVG: 48576000 -8.79179 35.4727 48.3031 35.4727 57.5615 5.97482 48.3031 5.97482 4.15252 GPRESSAVG: 48576000 -8.83574 33.6322 45.3336 33.4992 57.7446 7.35293 50.5204 6.45531 3.40082 TIMING: 48576000 CPU: 51734.6, 0.00853008/step Wall: 51734.6, 0.00853007/step, 3.37412 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48576000 1890.4395 10217.5445 6892.9146 82.0930 -67831.4836 -686.2351 0.0000 0.0000 21772.0709 -27662.6561 307.7197 -49434.7270 -27491.4894 309.1773 -21.8850 -14.2656 309424.3365 17.6407 17.4366 PRESSURE: 48576500 507.558 176.17 5.75317 176.17 126.301 -481.636 5.75317 -481.636 -386.733 GPRESSURE: 48576500 676.843 115.861 -15.9156 159.246 137.205 -385.793 -138.621 -504.969 -424.684 PRESSAVG: 48576500 68.1048 28.0568 32.3339 28.0568 -23.4045 46.6966 32.3339 46.6966 2.93769 GPRESSAVG: 48576500 67.1564 28.0491 33.0468 29.9469 -23.3876 46.0552 29.6782 44.7791 4.01476 TIMING: 48576500 CPU: 51738.8, 0.00845629/step Wall: 51738.8, 0.0084563/step, 3.34376 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48576500 1820.3738 10362.4541 6832.5312 85.4467 -68116.8961 -467.7714 0.0000 0.0000 21911.6479 -27572.2138 309.6924 -49483.8617 -27409.2638 308.7945 82.3754 129.7878 309373.6143 15.8793 15.9278 PRESSURE: 48577000 254.961 -148.65 497.447 -148.65 -52.0945 -319.551 497.447 -319.551 95.4276 GPRESSURE: 48577000 250.062 -53.9707 698.357 -185.32 -160.714 -168.913 533.686 -221.457 257.674 PRESSAVG: 48577000 -16.6822 -4.45639 10.1671 -4.45639 59.4143 -55.0899 10.1671 -55.0899 -2.77376 GPRESSAVG: 48577000 -15.5854 -2.16276 10.1106 -4.64028 57.8311 -56.3988 11.0608 -53.9595 -2.64032 TIMING: 48577000 CPU: 51743.1, 0.008518/step Wall: 51743.1, 0.008518/step, 3.36698 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48577000 1886.6587 10259.9297 6898.3751 86.2655 -68118.0001 -433.4736 0.0000 0.0000 22007.8204 -27412.4243 311.0517 -49420.2447 -27245.8778 308.6958 99.4314 115.6738 309835.6061 13.3194 13.2018 PRESSURE: 48577500 360.6 210.503 10.7156 210.503 -240.234 -169.412 10.7156 -169.412 -392.954 GPRESSURE: 48577500 395.945 302.4 185.616 189.249 -181.531 -134.276 -1.98204 -392.671 -415.857 PRESSAVG: 48577500 -42.2868 68.2721 24.9414 68.2721 50.6507 -71.3292 24.9414 -71.3292 6.16591 GPRESSAVG: 48577500 -42.0071 68.321 23.2445 70.7578 50.8466 -71.1473 25.0337 -72.0772 4.67972 TIMING: 48577500 CPU: 51747.4, 0.00850902/step Wall: 51747.4, 0.00850902/step, 3.36224 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48577500 1894.1109 10270.8893 6852.0738 79.3932 -67991.9060 -519.1005 0.0000 0.0000 21732.0382 -27682.5011 307.1538 -49414.5392 -27509.8430 308.9712 -90.8628 -67.1478 310603.5011 4.8433 4.5064 LDB: ============= START OF LOAD BALANCING ============== 51749.3 LDB: ============== END OF LOAD BALANCING =============== 51749.3 LDB: =============== DONE WITH MIGRATION ================ 51749.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51749.7 LDB: Largest compute 3089 load 0.041215 is 13.7% of average load 0.301405 LDB: Average compute 0.010253 is 3.4% of average load 0.301405 LDB: TIME 51749.7 LOAD: AVG 0.301405 MAX 0.325328 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51749.7 LOAD: AVG 0.301405 MAX 0.325328 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51749.7 LOAD: AVG 0.301405 MAX 0.317772 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51749.7 LDB: =============== DONE WITH MIGRATION ================ 51749.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48578000 -708.414 -280.521 82.9762 -280.521 -723.55 -80.8144 82.9762 -80.8144 -295.546 GPRESSURE: 48578000 -745.839 -203.776 203.355 -73.7109 -496.077 -29.6443 74.7913 94.3667 -424.28 PRESSAVG: 48578000 52.183 -14.6544 21.0342 -14.6544 -33.1132 0.424251 21.0342 0.424251 23.7719 GPRESSAVG: 48578000 51.1558 -13.5572 21.277 -14.4126 -32.5438 2.42148 20.318 -0.0762288 23.0152 TIMING: 48578000 CPU: 51751.6, 0.00850068/step Wall: 51751.6, 0.00850068/step, 3.35777 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48578000 1906.2040 10260.1793 6857.7143 89.2459 -67572.0339 -865.2422 0.0000 0.0000 21790.9575 -27532.9750 307.9866 -49323.9325 -27367.9881 308.9276 -575.8369 -555.3989 311563.0474 14.2806 13.8757 PRESSURE: 48578500 3.69908 370.053 -170.777 370.053 207.023 160.475 -170.777 160.475 -789.09 GPRESSURE: 48578500 14.1923 159.164 -267.584 166.866 170.198 92.5525 -34.9107 63.5365 -706.409 PRESSAVG: 48578500 71.9107 -30.3014 66.5687 -30.3014 -39.38 -45.6788 66.5687 -45.6788 -5.87064 GPRESSAVG: 48578500 71.0002 -30.085 65.4579 -30.066 -38.6477 -46.9515 66.7273 -46.3382 -4.55221 TIMING: 48578500 CPU: 51755.9, 0.0084981/step Wall: 51755.9, 0.0084981/step, 3.35557 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48578500 1879.1984 10329.6908 6840.0594 85.8147 -68008.3413 -673.2319 0.0000 0.0000 22003.6295 -27543.1804 310.9924 -49546.8099 -27372.7328 309.1826 -192.7893 -174.0062 310629.1794 8.8867 9.2668 PRESSURE: 48579000 -369.278 -121.595 1.33405 -121.595 -713.436 -636.895 1.33405 -636.895 618.17 GPRESSURE: 48579000 -310.775 -169.121 -171.828 -147.109 -689.596 -599.304 -143.878 -640.586 561.158 PRESSAVG: 48579000 59.1056 5.55479 62.1596 5.55479 -28.9721 19.6494 62.1596 19.6494 49.6738 GPRESSAVG: 48579000 59.5115 4.21119 59.6997 6.23017 -28.2538 22.0056 64.0783 21.1345 47.871 TIMING: 48579000 CPU: 51760.1, 0.00846522/step Wall: 51760.1, 0.00846522/step, 3.34141 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48579000 1860.1659 10297.6878 6872.4977 84.4693 -67693.4083 -684.8397 0.0000 0.0000 21922.6237 -27340.8036 309.8475 -49263.4272 -27166.4142 309.6128 -154.8484 -146.4044 310434.5656 26.6024 26.3762 LDB: ============= START OF LOAD BALANCING ============== 51762.9 LDB: ============== END OF LOAD BALANCING =============== 51762.9 LDB: =============== DONE WITH MIGRATION ================ 51762.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51763.2 LDB: Largest compute 145 load 0.044558 is 14.9% of average load 0.299952 LDB: Average compute 0.010243 is 3.4% of average load 0.299952 LDB: TIME 51763.2 LOAD: AVG 0.299952 MAX 0.324623 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51763.2 LOAD: AVG 0.299952 MAX 0.324623 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51763.2 LOAD: AVG 0.299952 MAX 0.316441 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51763.2 LDB: =============== DONE WITH MIGRATION ================ 51763.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48579500 5.18665 -156.907 85.3545 -156.907 787.535 -56.187 85.3545 -56.187 771.693 GPRESSURE: 48579500 -163.903 -0.0480357 151.548 5.8564 976.723 21.6037 128.038 -50.0451 712.979 PRESSAVG: 48579500 70.547 -9.50598 28.044 -9.50598 -44.3196 -41.0461 28.044 -41.0461 -29.5161 GPRESSAVG: 48579500 69.0065 -9.11231 29.1484 -10.9772 -44.9862 -41.8688 28.4156 -43.0134 -29.7178 TIMING: 48579500 CPU: 51764.3, 0.00846415/step Wall: 51764.3, 0.00846415/step, 3.33981 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48579500 1822.9002 10273.6939 6910.8377 76.7023 -67922.3681 -579.2452 0.0000 0.0000 22054.1383 -27363.3408 311.7063 -49417.4791 -27194.1982 311.1808 521.4715 508.5998 310684.6901 -1.0962 -1.8992 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 -283.225 -81.3537 141.806 -81.3537 -572.88 163.876 141.806 163.876 -178.366 GPRESSURE: 48580000 -378.687 -211.074 -1.12399 32.6683 -395.399 270.43 -38.2082 237.177 -175.186 PRESSAVG: 48580000 -7.32672 -65.9594 -70.2761 -65.9594 3.02861 11.8957 -70.2761 11.8957 3.8964 GPRESSAVG: 48580000 -8.08369 -66.4198 -69.9891 -61.8464 4.23198 13.1821 -71.7297 12.5864 5.20424 TIMING: 48580000 CPU: 51768.6, 0.00851229/step Wall: 51768.6, 0.00851229/step, 3.35762 hours remaining, 3881.757812 MB of memory 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 1913.9845 10466.8227 6845.2556 77.8443 -67684.7404 -621.7637 0.0000 0.0000 21935.6459 -27066.9511 310.0316 -49002.5970 -26892.7906 311.2778 -344.8236 -316.4238 311117.5307 -0.1339 0.4508 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48580000 PRESSURE: 48580500 335.384 178.984 317.647 178.984 234.611 -536.226 317.647 -536.226 469.062 GPRESSURE: 48580500 272.172 173.274 89.5371 277.88 308.488 -544.251 324.009 -795.26 517.663 PRESSAVG: 48580500 -48.0488 -50.6275 -38.0245 -50.6275 38.128 -61.8944 -38.0245 -61.8944 -13.4612 GPRESSAVG: 48580500 -47.7125 -51.2473 -38.7663 -52.1733 37.3332 -61.914 -38.5324 -63.8661 -12.8459 TIMING: 48580500 CPU: 51772.8, 0.00841772/step Wall: 51772.8, 0.00841773/step, 3.31916 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48580500 1816.9780 10277.1518 6845.5951 73.7507 -67695.6887 -704.4353 0.0000 0.0000 21892.6416 -27494.0069 309.4238 -49386.6484 -27320.0136 310.3189 346.3523 366.1079 310786.2155 -7.7940 -7.7418 LDB: ============= START OF LOAD BALANCING ============== 51776.5 LDB: ============== END OF LOAD BALANCING =============== 51776.5 LDB: =============== DONE WITH MIGRATION ================ 51776.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51776.8 LDB: Largest compute 1194 load 0.043581 is 14.4% of average load 0.301669 LDB: Average compute 0.010254 is 3.4% of average load 0.301669 LDB: TIME 51776.8 LOAD: AVG 0.301669 MAX 0.324485 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51776.8 LOAD: AVG 0.301669 MAX 0.324485 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51776.8 LOAD: AVG 0.301669 MAX 0.318225 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51776.8 LDB: =============== DONE WITH MIGRATION ================ 51776.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48581000 -567.033 106.579 -105.622 106.579 365.414 81.0105 -105.622 81.0105 -923.158 GPRESSURE: 48581000 -436.154 -11.7023 11.0922 172.788 270.594 104.783 -197.206 48.7929 -934.259 PRESSAVG: 48581000 25.7228 6.61564 -27.6276 6.61564 -44.0607 -23.4111 -27.6276 -23.4111 -11.2526 GPRESSAVG: 48581000 24.4199 9.01275 -26.7027 4.42661 -45.5372 -25.1769 -26.4404 -24.6586 -11.2679 TIMING: 48581000 CPU: 51777, 0.00851305/step Wall: 51777, 0.00851305/step, 3.35556 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48581000 1906.6255 10294.1111 6853.9438 77.3265 -67897.4217 -509.6697 0.0000 0.0000 21530.3981 -27744.6865 304.3039 -49275.0846 -27572.5870 308.8519 -374.9255 -366.6063 311031.6870 -9.8635 -10.7951 PRESSURE: 48581500 -133.67 219.044 -392.845 219.044 -303.357 -176.381 -392.845 -176.381 241.448 GPRESSURE: 48581500 -145.091 196.702 -310.542 -0.615871 -275.915 -164.256 -564.315 -17.6399 326.887 PRESSAVG: 48581500 64.4976 29.7332 -17.0405 29.7332 -5.68616 -11.1495 -17.0405 -11.1495 12.7329 GPRESSAVG: 48581500 64.9675 28.4907 -17.5458 28.8668 -5.72973 -10.7886 -19.8203 -11.2164 11.9497 TIMING: 48581500 CPU: 51781.3, 0.00848223/step Wall: 51781.3, 0.00848224/step, 3.34224 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48581500 1802.1859 10258.1081 6823.1480 70.1004 -68054.4696 -453.9574 0.0000 0.0000 21681.9891 -27872.8954 306.4465 -49554.8845 -27700.2851 307.6494 -65.1930 -31.3730 311675.1137 23.8481 23.7292 PRESSURE: 48582000 322.45 215.394 9.5011 215.394 -203.144 43.5937 9.5011 43.5937 -340.47 GPRESSURE: 48582000 306.261 138.741 -14.4646 35.6116 -15.2268 79.2467 158.78 219.223 -359.955 PRESSAVG: 48582000 18.1638 5.70177 17.0779 5.70177 -63.4893 1.45476 17.0779 1.45476 1.72854 GPRESSAVG: 48582000 18.3608 7.18326 17.8835 6.57143 -65.9471 1.46912 20.6027 0.139303 2.0246 TIMING: 48582000 CPU: 51785.5, 0.00845458/step Wall: 51785.5, 0.00845458/step, 3.33017 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48582000 1807.9055 10227.3634 6842.8339 84.1341 -68049.2222 -383.9763 0.0000 0.0000 21914.8284 -27556.1332 309.7373 -49470.9616 -27374.4363 308.2071 -73.7214 -22.9736 311902.5819 -14.5323 -15.1872 LDB: ============= START OF LOAD BALANCING ============== 51790 LDB: ============== END OF LOAD BALANCING =============== 51790 LDB: =============== DONE WITH MIGRATION ================ 51790 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51790.3 LDB: Largest compute 1194 load 0.039804 is 13.3% of average load 0.299875 LDB: Average compute 0.010210 is 3.4% of average load 0.299875 LDB: TIME 51790.4 LOAD: AVG 0.299875 MAX 0.319406 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51790.4 LOAD: AVG 0.299875 MAX 0.319406 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51790.4 LOAD: AVG 0.299875 MAX 0.316156 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51790.4 LDB: =============== DONE WITH MIGRATION ================ 51790.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48582500 214.587 74.7659 30.8789 74.7659 154.846 90.9155 30.8789 90.9155 955.575 GPRESSURE: 48582500 296.763 214.986 6.44767 -38.2351 211.75 -62.248 15.6862 187.271 893.392 PRESSAVG: 48582500 -16.0706 15.0568 65.9369 15.0568 -49.3182 83.0819 65.9369 83.0819 -3.6134 GPRESSAVG: 48582500 -16.2297 13.3475 65.4686 16.106 -47.3478 83.5223 63.3536 82.5452 -4.72758 TIMING: 48582500 CPU: 51789.7, 0.00843298/step Wall: 51789.7, 0.00843298/step, 3.32049 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48582500 1828.8364 10307.8881 6812.8476 83.4747 -68088.1449 -332.6862 0.0000 0.0000 22101.4702 -27286.3141 312.3753 -49387.7843 -27106.8536 309.2522 441.6690 467.3015 312181.8669 -23.0007 -22.7684 PRESSURE: 48583000 -335.721 108.144 309.348 108.144 159.923 -21.2679 309.348 -21.2679 -74.8251 GPRESSURE: 48583000 -311.065 19.1689 272.038 -60.3598 189.875 -21.2218 8.07971 -52.2169 -29.1635 PRESSAVG: 48583000 35.2657 -29.3874 46.6722 -29.3874 -24.8427 29.1257 46.6722 29.1257 -14.6006 GPRESSAVG: 48583000 35.2665 -27.8462 48.1589 -29.602 -27.9309 29.8702 46.2445 27.4798 -15.3971 TIMING: 48583000 CPU: 51793.9, 0.00841799/step Wall: 51793.9, 0.00841799/step, 3.31342 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48583000 1889.6523 10492.4234 6832.5273 81.6075 -67905.5737 -626.8551 0.0000 0.0000 21931.4365 -27304.7818 309.9721 -49236.2182 -27132.4383 310.2664 -83.5411 -50.1179 310837.7480 -1.3925 -2.6871 PRESSURE: 48583500 -334.956 -84.4681 -146.661 -84.4681 -199.137 -244.59 -146.661 -244.59 -485.986 GPRESSURE: 48583500 -525.977 -85.1633 -247.778 14.6201 -306.083 -272.852 -19.0052 86.8473 -241.403 PRESSAVG: 48583500 -12.2786 -44.6927 -5.79869 -44.6927 -80.6968 -6.72817 -5.79869 -6.72817 1.5625 GPRESSAVG: 48583500 -13.1409 -43.5725 -6.33437 -45.8401 -80.9539 -4.8577 -5.77006 -6.59112 4.4272 TIMING: 48583500 CPU: 51798.2, 0.00844284/step Wall: 51798.2, 0.00844284/step, 3.32202 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48583500 1843.5339 10345.8979 6880.9613 81.3363 -67693.1847 -682.3422 0.0000 0.0000 21802.9122 -27420.8853 308.1556 -49223.7974 -27245.1796 309.7334 -340.0263 -357.8211 312277.6417 -30.4710 -29.8892 LDB: ============= START OF LOAD BALANCING ============== 51803.5 LDB: ============== END OF LOAD BALANCING =============== 51803.5 LDB: =============== DONE WITH MIGRATION ================ 51803.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51803.9 LDB: Largest compute 1260 load 0.040899 is 13.7% of average load 0.299426 LDB: Average compute 0.010212 is 3.4% of average load 0.299426 LDB: TIME 51803.9 LOAD: AVG 0.299426 MAX 0.323474 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51803.9 LOAD: AVG 0.299426 MAX 0.323474 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51803.9 LOAD: AVG 0.299426 MAX 0.315858 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51803.9 LDB: =============== DONE WITH MIGRATION ================ 51803.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48584000 52.1758 63.753 -317.871 63.753 -19.8541 -193.657 -317.871 -193.657 150.688 GPRESSURE: 48584000 119.822 -186.456 -213.715 -76.275 -121.76 10.6971 -151.173 -262.889 210.873 PRESSAVG: 48584000 63.0384 -72.8137 -27.887 -72.8137 -19.7847 -33.4546 -27.887 -33.4546 4.15259 GPRESSAVG: 48584000 63.7214 -73.0305 -27.9225 -73.3432 -19.0542 -34.9073 -26.1815 -34.896 2.86129 TIMING: 48584000 CPU: 51802.4, 0.00850154/step Wall: 51802.4, 0.00850154/step, 3.34394 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48584000 1878.1602 10190.7075 6841.1936 82.2597 -67924.3454 -388.5192 0.0000 0.0000 22011.8419 -27308.7017 311.1085 -49320.5436 -27132.2679 310.2135 61.0034 69.6452 312215.0163 15.8021 15.8428 PRESSURE: 48584500 153.394 68.4415 -532.385 68.4415 -12.4986 -188.565 -532.385 -188.565 -165.402 GPRESSURE: 48584500 204.446 -17.1359 -634.99 69.6564 48.6491 -205.748 -263.993 -104.272 -282.342 PRESSAVG: 48584500 79.884 -66.5668 -10.2362 -66.5668 -72.0553 49.1586 -10.2362 49.1586 18.8842 GPRESSAVG: 48584500 80.1526 -65.9569 -9.85032 -67.7695 -73.7882 47.7866 -6.26551 50.7481 19.1017 TIMING: 48584500 CPU: 51806.7, 0.00853834/step Wall: 51806.7, 0.00853834/step, 3.35723 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48584500 1852.2867 10343.9431 6904.0544 97.8921 -67664.7462 -624.4989 0.0000 0.0000 22006.9322 -27084.1365 311.0391 -49091.0687 -26910.6443 310.4209 -8.1688 -9.7490 311457.1284 8.9043 8.4887 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 -277.579 156.95 15.9011 156.95 52.0493 392.775 15.9011 392.775 -102.534 GPRESSURE: 48585000 -217.728 211.83 -17.3808 54.9045 38.8429 384.245 -5.87573 476.478 -93.5961 PRESSAVG: 48585000 33.5048 -47.8354 53.0023 -47.8354 -4.03012 29.9216 53.0023 29.9216 -1.70648 GPRESSAVG: 48585000 32.3051 -47.5511 51.7966 -48.8438 -3.69167 29.8245 51.0084 28.488 -1.65105 TIMING: 48585000 CPU: 51811, 0.00855178/step Wall: 51811, 0.00855178/step, 3.36133 hours remaining, 3881.757812 MB of memory 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 1902.7310 10278.0248 6928.7432 80.6169 -67721.4556 -562.7846 0.0000 0.0000 22114.0732 -26980.0511 312.5534 -49094.1243 -26800.1783 311.6919 -109.3545 -90.8271 311344.2146 9.2561 8.9874 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48585000 PRESSURE: 48585500 -71.5583 3.84676 17.7506 3.84676 -35.0237 -77.6162 17.7506 -77.6162 211.24 GPRESSURE: 48585500 35.7399 -5.67598 88.2513 0.0949717 -99.1598 -39.9011 34.7494 -20.9478 210.956 PRESSAVG: 48585500 1.90597 35.7174 -15.8852 35.7174 -5.50846 -20.6413 -15.8852 -20.6413 -28.3344 GPRESSAVG: 48585500 2.06702 37.0775 -15.8324 35.4498 -4.08964 -17.8977 -17.1967 -21.8972 -28.7388 TIMING: 48585500 CPU: 51815.2, 0.0084759/step Wall: 51815.2, 0.00847591/step, 3.33032 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48585500 1858.7565 10417.3829 6929.1919 91.1006 -67860.6848 -452.4950 0.0000 0.0000 21971.5243 -27045.2235 310.5387 -49016.7478 -26879.2113 311.2949 34.8859 49.1788 312806.5664 -10.6456 -10.2538 LDB: ============= START OF LOAD BALANCING ============== 51817.2 LDB: ============== END OF LOAD BALANCING =============== 51817.2 LDB: =============== DONE WITH MIGRATION ================ 51817.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51817.5 LDB: Largest compute 3236 load 0.042354 is 14.1% of average load 0.300687 LDB: Average compute 0.010209 is 3.4% of average load 0.300687 LDB: TIME 51817.5 LOAD: AVG 0.300687 MAX 0.325089 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51817.5 LOAD: AVG 0.300687 MAX 0.325089 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51817.5 LOAD: AVG 0.300687 MAX 0.317036 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51817.5 LDB: =============== DONE WITH MIGRATION ================ 51817.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48586000 -485.794 -37.6056 180.06 -37.6056 -189.703 -35.1446 180.06 -35.1446 453.7 GPRESSURE: 48586000 -425.563 159.318 254.31 75.4326 -239.591 -110.611 134.257 116.984 471.83 PRESSAVG: 48586000 31.9292 -38.3016 1.66761 -38.3016 -22.4682 10.304 1.66761 10.304 -9.7845 GPRESSAVG: 48586000 31.1676 -38.5173 2.38397 -37.8244 -23.916 9.65951 4.91515 9.8444 -10.3682 TIMING: 48586000 CPU: 51819.4, 0.00850329/step Wall: 51819.4, 0.00850329/step, 3.3399 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48586000 1892.1875 10330.4235 6869.5751 83.3144 -68067.5211 -365.2914 0.0000 0.0000 21955.0971 -27302.2147 310.3065 -49257.3118 -27132.4320 311.0694 -73.9324 -64.4413 311961.7949 -0.1078 -1.0389 PRESSURE: 48586500 248.449 161.954 -186.689 161.954 388.125 -260.835 -186.689 -260.835 62.5575 GPRESSURE: 48586500 256.762 314.474 -82.5908 -31.4213 414.792 -231.302 -201.999 -143.48 58.9662 PRESSAVG: 48586500 62.4009 -14.1983 -5.33838 -14.1983 -11.0686 31.5923 -5.33838 31.5923 -17.7151 GPRESSAVG: 48586500 61.7431 -13.7477 -3.30483 -12.3154 -11.1641 31.6833 -6.76373 32.0704 -18.0785 TIMING: 48586500 CPU: 51823.7, 0.00856055/step Wall: 51823.7, 0.00856055/step, 3.36121 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48586500 1825.2583 10316.8869 6829.3755 93.6200 -67963.3632 -455.0384 0.0000 0.0000 21810.9856 -27542.2754 308.2697 -49353.2610 -27380.0366 309.6211 233.0437 243.5068 310462.0261 11.2057 10.8335 PRESSURE: 48587000 422.641 2.91957 516.233 2.91957 -192.411 104.742 516.233 104.742 347.025 GPRESSURE: 48587000 429.305 89.4265 446.799 -63.477 -198.802 143.748 457.504 -60.2693 350.509 PRESSAVG: 48587000 -1.02564 8.07001 -17.2289 8.07001 15.0152 33.4182 -17.2289 33.4182 9.45614 GPRESSAVG: 48587000 -1.14712 6.63239 -16.5177 7.35865 15.3297 35.1399 -17.49 33.2721 8.01067 TIMING: 48587000 CPU: 51828, 0.00849398/step Wall: 51828, 0.00849398/step, 3.33389 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48587000 1884.2339 10301.3949 6915.8330 72.4930 -68037.3236 -513.5931 0.0000 0.0000 21968.4097 -27408.5522 310.4946 -49376.9619 -27239.5339 309.3387 192.4183 193.6706 310645.7890 7.8152 7.3977 LDB: ============= START OF LOAD BALANCING ============== 51830.8 LDB: ============== END OF LOAD BALANCING =============== 51830.8 LDB: =============== DONE WITH MIGRATION ================ 51830.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51831.1 LDB: Largest compute 2865 load 0.043270 is 14.4% of average load 0.300006 LDB: Average compute 0.010234 is 3.4% of average load 0.300006 LDB: TIME 51831.1 LOAD: AVG 0.300006 MAX 0.325735 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51831.1 LOAD: AVG 0.300006 MAX 0.325735 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51831.1 LOAD: AVG 0.300006 MAX 0.316304 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51831.1 LDB: =============== DONE WITH MIGRATION ================ 51831.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48587500 -19.2104 427.926 446.569 427.926 -770.517 -11.1107 446.569 -11.1107 -23.5974 GPRESSURE: 48587500 -11.2436 360.614 339.205 363.738 -636.209 -98.6432 307.294 54.2286 -95.1519 PRESSAVG: 48587500 -6.33 -83.5097 12.364 -83.5097 -20.231 15.7664 12.364 15.7664 11.7538 GPRESSAVG: 48587500 -5.07802 -84.4149 11.8218 -83.7729 -21.3901 16.1775 13.8262 15.7978 13.1428 TIMING: 48587500 CPU: 51832.2, 0.00850245/step Wall: 51832.2, 0.00850245/step, 3.33603 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48587500 1891.5423 10293.1745 6809.7842 67.2020 -68022.1936 -556.1026 0.0000 0.0000 21808.7181 -27707.8751 308.2376 -49516.5932 -27532.9589 308.6926 -271.1084 -247.5350 311115.2299 -4.9357 -4.4418 PRESSURE: 48588000 236.404 -117.891 313.526 -117.891 534.902 -291.088 313.526 -291.088 -175.618 GPRESSURE: 48588000 300.861 -140.898 344.004 -292.526 570.362 -209.589 495.487 -257.648 -191.134 PRESSAVG: 48588000 10.6401 0.89917 7.14892 0.89917 6.00247 41.4859 7.14892 41.4859 5.72999 GPRESSAVG: 48588000 9.52686 -0.653864 7.08776 0.585726 3.54163 42.2906 4.48145 41.1451 4.35373 TIMING: 48588000 CPU: 51836.5, 0.00845588/step Wall: 51836.5, 0.00845588/step, 3.31658 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48588000 1898.8266 10265.4855 6843.2618 81.5851 -67877.7484 -574.6716 0.0000 0.0000 21821.4751 -27541.7859 308.4179 -49363.2610 -27369.2922 308.5761 198.5630 226.6965 310193.0829 7.4575 5.8074 PRESSURE: 48588500 -433.999 17.521 -104.553 17.521 33.5363 -136.151 -104.553 -136.151 -533.708 GPRESSURE: 48588500 -305.955 -93.9023 -151.272 71.3483 69.4326 -66.4273 -44.5947 -90.822 -639.501 PRESSAVG: 48588500 2.42099 -41.2612 24.8132 -41.2612 58.3879 99.62 24.8132 99.62 1.30425 GPRESSAVG: 48588500 1.76123 -37.6541 24.6404 -42.1464 56.8599 97.0355 28.0599 99.0078 0.941377 TIMING: 48588500 CPU: 51840.7, 0.00849833/step Wall: 51840.7, 0.00849833/step, 3.33205 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48588500 1914.2246 10359.9486 6823.8960 84.2888 -68098.7724 -469.5057 0.0000 0.0000 21946.5223 -27439.3978 310.1853 -49385.9201 -27278.9921 309.2546 -311.3904 -292.0076 310151.5446 20.7044 19.8542 LDB: ============= START OF LOAD BALANCING ============== 51844.4 LDB: ============== END OF LOAD BALANCING =============== 51844.4 LDB: =============== DONE WITH MIGRATION ================ 51844.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51844.7 LDB: Largest compute 1228 load 0.040769 is 13.5% of average load 0.301073 LDB: Average compute 0.010249 is 3.4% of average load 0.301073 LDB: TIME 51844.7 LOAD: AVG 0.301073 MAX 0.319912 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51844.7 LOAD: AVG 0.301073 MAX 0.319912 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51844.7 LOAD: AVG 0.301073 MAX 0.317311 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51844.7 LDB: =============== DONE WITH MIGRATION ================ 51844.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48589000 45.1698 3.73187 70.0493 3.73187 -429.121 -202.042 70.0493 -202.042 45.6881 GPRESSURE: 48589000 120.279 -107.837 29.8964 -97.5981 -331.056 -205.761 16.4261 -4.15955 -1.94907 PRESSAVG: 48589000 3.26262 -77.5305 -31.9199 -77.5305 35.1859 2.29952 -31.9199 2.29952 11.1014 GPRESSAVG: 48589000 3.23398 -78.681 -32.6461 -78.1529 35.3844 1.97053 -32.4513 4.22723 10.1655 TIMING: 48589000 CPU: 51844.9, 0.00848891/step Wall: 51844.9, 0.00848891/step, 3.32718 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48589000 1853.4877 10417.2760 6886.4637 80.4770 -68122.7731 -472.1793 0.0000 0.0000 22103.7287 -27253.5194 312.4072 -49357.2481 -27073.9999 310.5823 -112.7543 -70.9086 311006.2124 16.5166 16.2613 PRESSURE: 48589500 -124.841 246.435 27.0412 246.435 671.928 -27.3375 27.0412 -27.3375 -670.64 GPRESSURE: 48589500 -62.0455 195.957 34.8797 41.1906 497.762 -29.6196 -52.8387 170.641 -506.342 PRESSAVG: 48589500 -28.7078 -96.5743 26.337 -96.5743 58.2023 81.6392 26.337 81.6392 1.36538 GPRESSAVG: 48589500 -30.1734 -95.6428 25.0489 -97.6977 59.4804 82.4771 25.245 79.3992 0.858991 TIMING: 48589500 CPU: 51849.1, 0.0084002/step Wall: 51849.1, 0.0084002/step, 3.29124 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48589500 1898.1073 10295.1454 6837.7162 87.7295 -67895.2504 -488.4896 0.0000 0.0000 22004.1906 -27260.8509 311.0004 -49265.0415 -27082.8335 310.3244 -41.1842 -23.5419 310512.6360 10.2866 10.0553 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 67.3774 -364.57 53.6278 -364.57 -391.667 291.291 53.6278 291.291 -450.628 GPRESSURE: 48590000 176.522 -342.645 122.229 -286.383 -361.6 378.642 139.216 319.641 -569.045 PRESSAVG: 48590000 31.7001 -34.0447 2.38334 -34.0447 -37.5732 42.479 2.38334 42.479 20.7172 GPRESSAVG: 48590000 32.3728 -30.8289 3.88672 -36.4077 -36.4084 43.251 0.207673 39.3523 18.8649 TIMING: 48590000 CPU: 51853.4, 0.00843649/step Wall: 51853.4, 0.00843649/step, 3.30429 hours remaining, 3881.757812 MB of memory 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 1876.8301 10314.9314 6783.6869 85.4710 -67992.5143 -477.4365 0.0000 0.0000 21850.5634 -27558.4680 308.8290 -49409.0314 -27380.1528 310.5146 -258.3057 -251.3743 310420.5732 4.9480 4.9431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48590000 LDB: ============= START OF LOAD BALANCING ============== 51857.9 LDB: ============== END OF LOAD BALANCING =============== 51857.9 LDB: =============== DONE WITH MIGRATION ================ 51857.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51858.2 LDB: Largest compute 2961 load 0.042828 is 14.3% of average load 0.300148 LDB: Average compute 0.010264 is 3.4% of average load 0.300148 LDB: TIME 51858.2 LOAD: AVG 0.300148 MAX 0.325054 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51858.2 LOAD: AVG 0.300148 MAX 0.325054 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51858.2 LOAD: AVG 0.300148 MAX 0.31663 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51858.2 LDB: =============== DONE WITH MIGRATION ================ 51858.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48590500 -107.809 -95.0591 367.388 -95.0591 166.005 -432.389 367.388 -432.389 302.63 GPRESSURE: 48590500 -45.0347 6.4501 400.844 -103.237 152.637 -375.404 194.827 -492.11 351.522 PRESSAVG: 48590500 -1.63612 -14.7152 9.79906 -14.7152 -15.9538 16.4858 9.79906 16.4858 15.1078 GPRESSAVG: 48590500 -2.60877 -15.4143 12.2107 -15.1969 -14.5803 15.1968 10.2152 18.837 15.9098 TIMING: 48590500 CPU: 51857.6, 0.00850283/step Wall: 51857.6, 0.00850283/step, 3.32909 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48590500 1910.7574 10444.7442 6886.2888 87.9614 -68057.7536 -598.8432 0.0000 0.0000 21855.0508 -27471.7943 308.8925 -49326.8451 -27307.4180 309.4088 120.2754 153.0417 311328.5927 -0.8274 -0.4264 PRESSURE: 48591000 383.199 199.526 -265.624 199.526 -136.438 -362.043 -265.624 -362.043 -241.041 GPRESSURE: 48591000 353.244 254.912 -368.446 217.734 -241.943 -326.655 -165.76 -343.639 -73.46 PRESSAVG: 48591000 -21.9168 8.29675 51.9049 8.29675 -9.755 -59.0975 51.9049 -59.0975 -18.4569 GPRESSAVG: 48591000 -20.2432 9.70564 51.5741 8.60765 -8.8226 -59.7179 53.5912 -60.1595 -18.5749 TIMING: 48591000 CPU: 51861.9, 0.00847551/step Wall: 51861.9, 0.00847551/step, 3.31722 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48591000 1829.5210 10315.5913 6899.9026 78.5542 -67901.6413 -588.2290 0.0000 0.0000 21817.9769 -27548.3244 308.3685 -49366.3013 -27380.5927 308.6032 1.9067 12.6136 311079.2200 -16.7096 -15.8803 PRESSURE: 48591500 128.343 -491.873 -35.958 -491.873 58.0727 27.9151 -35.958 27.9151 138.452 GPRESSURE: 48591500 329.083 -474.78 -41.7834 -303.688 -35.9976 163.842 -108.213 5.27175 87.2069 PRESSAVG: 48591500 39.9588 -13.9007 -12.2931 -13.9007 -35.2107 37.9363 -12.2931 37.9363 13.72 GPRESSAVG: 48591500 40.2535 -14.9666 -13.5219 -12.5559 -37.4659 37.1455 -13.3754 38.3429 15.1598 TIMING: 48591500 CPU: 51866.1, 0.00846415/step Wall: 51866.1, 0.00846415/step, 3.3116 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48591500 1904.1006 10385.4158 6914.3039 70.5910 -67874.5697 -595.1691 0.0000 0.0000 21913.1808 -27282.1466 309.7141 -49195.3274 -27109.9364 308.7087 108.2890 126.7641 311713.2961 6.1560 5.9825 LDB: ============= START OF LOAD BALANCING ============== 51871.4 LDB: ============== END OF LOAD BALANCING =============== 51871.4 LDB: =============== DONE WITH MIGRATION ================ 51871.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51871.8 LDB: Largest compute 1316 load 0.041465 is 13.8% of average load 0.301139 LDB: Average compute 0.010222 is 3.4% of average load 0.301139 LDB: TIME 51871.8 LOAD: AVG 0.301139 MAX 0.321149 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51871.8 LOAD: AVG 0.301139 MAX 0.321149 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51871.8 LOAD: AVG 0.301139 MAX 0.31766 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51871.8 LDB: =============== DONE WITH MIGRATION ================ 51871.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48592000 -244.972 290.067 148.278 290.067 -172.427 -40.6983 148.278 -40.6983 -413.894 GPRESSURE: 48592000 -231.793 271.122 19.9466 264.171 28.8907 58.0054 195.521 -195.245 -465.399 PRESSAVG: 48592000 36.4227 -21.7482 -2.15946 -21.7482 13.1609 -16.5717 -2.15946 -16.5717 -19.0867 GPRESSAVG: 48592000 36.5666 -23.7023 -5.05312 -22.8893 13.0338 -17.2207 0.0508082 -17.1887 -18.1593 TIMING: 48592000 CPU: 51870.3, 0.00846657/step Wall: 51870.3, 0.00846657/step, 3.31137 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48592000 1916.0320 10301.7847 6835.2376 96.5979 -67755.9438 -580.5202 0.0000 0.0000 22065.5817 -27121.2301 311.8680 -49186.8118 -26953.1112 311.1002 -277.0976 -222.7671 313035.4820 10.1656 10.4804 PRESSURE: 48592500 -203.052 -119.56 -121.73 -119.56 -173.849 -195.153 -121.73 -195.153 225.811 GPRESSURE: 48592500 -145.994 -135.145 -235.742 -141.917 -206.059 -197.533 -83.3842 -158.467 203.811 PRESSAVG: 48592500 24.2374 -14.7984 4.78168 -14.7984 9.67168 30.343 4.78168 30.343 -45.319 GPRESSAVG: 48592500 24.1745 -15.8143 6.22655 -13.4116 7.15484 31.3376 5.56773 28.9998 -46.6707 TIMING: 48592500 CPU: 51874.5, 0.00841936/step Wall: 51874.5, 0.00841936/step, 3.29174 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48592500 1900.3520 10304.1321 6876.1281 81.1515 -68000.8870 -456.2727 0.0000 0.0000 21831.1201 -27464.2758 308.5542 -49295.3959 -27287.0142 310.2680 -50.3634 -49.4138 311294.1286 -3.8033 -5.1138 PRESSURE: 48593000 27.7861 426.728 27.3024 426.728 -349.236 363.198 27.3024 363.198 -16.0497 GPRESSURE: 48593000 20.6478 286.722 4.96771 292.565 -257.676 272.292 101.709 474.38 -20.9623 PRESSAVG: 48593000 26.6322 13.6511 -11.9381 13.6511 -44.7197 -35.46 -11.9381 -35.46 27.3838 GPRESSAVG: 48593000 26.5448 13.7963 -10.9394 13.753 -43.5372 -36.7476 -9.9952 -36.7814 27.7398 TIMING: 48593000 CPU: 51878.7, 0.00840457/step Wall: 51878.7, 0.00840457/step, 3.28479 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48593000 1869.0693 10326.6662 6829.9464 83.6895 -67631.8971 -656.3802 0.0000 0.0000 21980.1518 -27198.7542 310.6606 -49178.9060 -27015.4547 309.8416 -112.5000 -85.9967 310679.2650 3.0988 3.5825 PRESSURE: 48593500 2.25294 353.229 293.656 353.229 -516.49 -86.803 293.656 -86.803 -160.056 GPRESSURE: 48593500 -55.3507 258.942 560.025 405.68 -286.815 -56.1218 284.895 -164.029 -242.854 PRESSAVG: 48593500 47.0313 11.6343 35.5983 11.6343 -74.0237 5.512 35.5983 5.512 -4.90072 GPRESSAVG: 48593500 48.7688 10.8327 33.2749 13.4434 -74.3931 4.89684 36.4987 7.34613 -6.84593 TIMING: 48593500 CPU: 51883, 0.00849214/step Wall: 51883, 0.00849214/step, 3.31783 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48593500 1918.4823 10255.6458 6857.0376 87.9465 -67708.1844 -574.0061 0.0000 0.0000 21965.2715 -27197.8069 310.4503 -49163.0784 -27013.3415 310.7632 -224.7643 -195.0068 311519.7592 -10.6310 -10.8234 LDB: ============= START OF LOAD BALANCING ============== 51884.9 LDB: ============== END OF LOAD BALANCING =============== 51884.9 LDB: =============== DONE WITH MIGRATION ================ 51884.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51885.3 LDB: Largest compute 3237 load 0.042408 is 14.1% of average load 0.300557 LDB: Average compute 0.010237 is 3.4% of average load 0.300557 LDB: TIME 51885.3 LOAD: AVG 0.300557 MAX 0.326701 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51885.3 LOAD: AVG 0.300557 MAX 0.326701 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51885.3 LOAD: AVG 0.300557 MAX 0.316843 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51885.3 LDB: =============== DONE WITH MIGRATION ================ 51885.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48594000 236.752 -157.407 213.079 -157.407 283.812 -308.99 213.079 -308.99 158.307 GPRESSURE: 48594000 305.234 -13.5445 206.302 -61.6034 283.185 -265.126 186.82 -271.754 151.476 PRESSAVG: 48594000 55.8802 73.7687 20.9042 73.7687 -71.4109 12.3715 20.9042 12.3715 4.09901 GPRESSAVG: 48594000 55.9187 74.5033 21.6164 74.2349 -71.6523 13.6158 20.1906 14.5615 4.98596 TIMING: 48594000 CPU: 51887.2, 0.00843932/step Wall: 51887.2, 0.00843932/step, 3.29602 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48594000 1775.0519 10401.8422 6863.7786 87.3562 -67725.7167 -670.6425 0.0000 0.0000 21960.9309 -27307.3994 310.3889 -49268.3303 -27134.2187 310.2866 226.2902 246.6316 310640.6985 -3.8106 -3.5825 PRESSURE: 48594500 71.1727 400.45 -577.141 400.45 -375.218 -63.2224 -577.141 -63.2224 240.465 GPRESSURE: 48594500 -92.8431 308.213 -400.494 393.3 -271.181 -196.702 -357.926 50.2837 348.377 PRESSAVG: 48594500 17.9193 36.981 -5.31075 36.981 -76.7724 -16.493 -5.31075 -16.493 6.35553 GPRESSAVG: 48594500 19.4347 36.7912 -4.60408 35.3957 -78.7731 -16.8442 -5.77371 -16.3181 6.15253 TIMING: 48594500 CPU: 51891.4, 0.00839757/step Wall: 51891.4, 0.00839757/step, 3.27855 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48594500 1888.3787 10353.5952 6794.7673 91.6878 -67640.5308 -496.1724 0.0000 0.0000 22033.7561 -26974.5181 311.4182 -49008.2742 -26804.2022 310.8460 -21.1937 -5.2155 312531.3258 -17.4992 -17.7286 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 192.144 -394.002 -337.094 -394.002 -390.242 134.212 -337.094 134.212 293.019 GPRESSURE: 48595000 224.179 -374.859 -432.343 -384.352 -197.811 165.062 -238.509 273.92 196.405 PRESSAVG: 48595000 29.7848 -46.1186 -5.47144 -46.1186 -6.82172 -39.9441 -5.47144 -39.9441 6.33242 GPRESSAVG: 48595000 32.7154 -47.3693 -4.29781 -46.0711 -7.50299 -41.3084 -6.74693 -41.1459 5.14943 TIMING: 48595000 CPU: 51895.6, 0.00847933/step Wall: 51895.6, 0.00847933/step, 3.30929 hours remaining, 3881.757812 MB of memory 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 1840.7197 10260.5267 6874.4723 79.0266 -67906.0636 -479.9393 0.0000 0.0000 21955.5366 -27375.7210 310.3127 -49331.2576 -27199.6647 311.1141 31.6405 74.2575 310110.5009 9.7652 10.1206 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48595000 LDB: ============= START OF LOAD BALANCING ============== 51898.5 LDB: ============== END OF LOAD BALANCING =============== 51898.5 LDB: =============== DONE WITH MIGRATION ================ 51898.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51898.8 LDB: Largest compute 2882 load 0.040067 is 13.4% of average load 0.299651 LDB: Average compute 0.010227 is 3.4% of average load 0.299651 LDB: TIME 51898.8 LOAD: AVG 0.299651 MAX 0.334182 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51898.8 LOAD: AVG 0.299651 MAX 0.334182 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51898.8 LOAD: AVG 0.299651 MAX 0.31585 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51898.8 LDB: =============== DONE WITH MIGRATION ================ 51898.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48595500 -152.387 -301.644 32.1184 -301.644 87.2024 -59.3735 32.1184 -59.3735 -80.4258 GPRESSURE: 48595500 -192.502 -338.888 47.7167 -332.783 88.5926 -181.223 -243.491 119.55 1.06928 PRESSAVG: 48595500 32.9019 -1.03044 -19.0234 -1.03044 1.11751 -16.7947 -19.0234 -16.7947 5.41266 GPRESSAVG: 48595500 32.821 1.7767 -17.6797 0.556407 2.30337 -17.8087 -19.6072 -15.2983 4.42266 TIMING: 48595500 CPU: 51899.9, 0.00846752/step Wall: 51899.9, 0.00846752/step, 3.30351 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48595500 1882.7992 10291.8824 6861.1510 83.0401 -67776.2142 -525.2755 0.0000 0.0000 21934.6356 -27247.9814 310.0173 -49182.6170 -27077.3807 310.0902 -48.5368 -34.2799 310896.9647 13.1440 13.1823 PRESSURE: 48596000 184.887 167.991 269.492 167.991 549.356 504.869 269.492 504.869 -356.618 GPRESSURE: 48596000 335.645 270.267 255.174 103.221 293.428 486.674 247.684 650.004 -167.478 PRESSAVG: 48596000 30.006 -7.79157 -39.5199 -7.79157 33.9728 -16.7612 -39.5199 -16.7612 2.80919 GPRESSAVG: 48596000 29.6326 -8.57839 -39.961 -10.066 32.3454 -14.6261 -40.8281 -21.2613 2.63716 TIMING: 48596000 CPU: 51904.1, 0.00841621/step Wall: 51904.1, 0.00841621/step, 3.28232 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48596000 1845.1794 10344.7580 6837.8073 100.1192 -67481.9721 -788.4205 0.0000 0.0000 22096.9932 -27045.5355 312.3120 -49142.5287 -26881.3542 311.4012 125.8751 153.8651 310714.2546 22.2627 21.5384 PRESSURE: 48596500 -384.596 121.266 220.498 121.266 -185.18 153.394 220.498 153.394 -270.773 GPRESSURE: 48596500 -126.827 248.498 -61.7553 177.197 -315.32 243.277 69.6165 264.982 -342.459 PRESSAVG: 48596500 7.85838 9.30565 -17.11 9.30565 -33.562 -8.765 -17.11 -8.765 -4.56506 GPRESSAVG: 48596500 8.25547 10.0925 -18.1848 12.4548 -35.4982 -9.15497 -16.8351 -6.89686 -6.30839 TIMING: 48596500 CPU: 51908.3, 0.00842256/step Wall: 51908.3, 0.00842256/step, 3.28363 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48596500 1888.8637 10304.7410 6820.9328 85.5390 -67719.3763 -741.3554 0.0000 0.0000 22041.2353 -27319.4200 311.5239 -49360.6552 -27149.1869 310.5194 -280.1830 -261.5352 311473.2597 -10.0896 -11.1837 LDB: ============= START OF LOAD BALANCING ============== 51911.9 LDB: ============== END OF LOAD BALANCING =============== 51911.9 LDB: =============== DONE WITH MIGRATION ================ 51911.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51912.3 LDB: Largest compute 1194 load 0.042021 is 14.0% of average load 0.299968 LDB: Average compute 0.010253 is 3.4% of average load 0.299968 LDB: TIME 51912.3 LOAD: AVG 0.299968 MAX 0.322598 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51912.3 LOAD: AVG 0.299968 MAX 0.322598 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51912.3 LOAD: AVG 0.299968 MAX 0.315854 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51912.3 LDB: =============== DONE WITH MIGRATION ================ 51912.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48597000 -297.989 56.6296 197.218 56.6296 -41.8981 -330.05 197.218 -330.05 56.2569 GPRESSURE: 48597000 -78.4857 124.568 238.18 75.9738 11.0566 -366.743 338.924 -230.185 -189.581 PRESSAVG: 48597000 118.675 9.26254 12.7869 9.26254 -112.051 -10.094 12.7869 -10.094 -20.6574 GPRESSAVG: 48597000 118.539 7.40809 15.6932 9.89369 -111.579 -10.1005 10.9162 -11.5782 -22.6933 TIMING: 48597000 CPU: 51912.5, 0.00845407/step Wall: 51912.5, 0.00845406/step, 3.29474 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48597000 1866.6082 10273.6573 6826.2868 79.5638 -67764.2280 -557.5494 0.0000 0.0000 22051.9825 -27223.6787 311.6758 -49275.6612 -27044.3449 310.3144 -94.5434 -85.6701 310927.3899 -4.6777 -5.2446 PRESSURE: 48597500 -683.584 -70.9663 -293.588 -70.9663 -307.314 93.5502 -293.588 93.5502 -330.937 GPRESSURE: 48597500 -649.116 55.4816 -209.681 -126.922 -259.962 72.4476 -149.932 118.905 -274.212 PRESSAVG: 48597500 34.5287 -5.38203 -25.5434 -5.38203 -4.24862 -35.5959 -25.5434 -35.5959 5.05295 GPRESSAVG: 48597500 35.2454 -5.41085 -25.541 -6.65962 -2.95024 -36.0052 -25.0741 -33.6881 4.08497 TIMING: 48597500 CPU: 51916.7, 0.00834932/step Wall: 51916.7, 0.00834932/step, 3.25276 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48597500 1943.8179 10372.4433 6888.5193 83.3880 -67559.8611 -750.8906 0.0000 0.0000 21900.5864 -27121.9969 309.5361 -49022.5834 -26951.8797 310.8346 -440.6115 -394.4300 312515.7556 11.7777 12.1267 PRESSURE: 48598000 -22.6818 43.3921 203.571 43.3921 108.9 -20.0091 203.571 -20.0091 376.563 GPRESSURE: 48598000 127.655 -34.8811 91.3276 56.6306 134.701 -156.624 99.3997 95.2718 290.615 PRESSAVG: 48598000 36.014 55.5594 5.77512 55.5594 11.8912 0.247416 5.77512 0.247417 -6.34836 GPRESSAVG: 48598000 37.0158 56.1624 5.75453 57.1843 11.95 -0.00558462 4.74062 -2.6088 -6.69162 TIMING: 48598000 CPU: 51920.9, 0.00844959/step Wall: 51920.9, 0.00844959/step, 3.29065 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48598000 1855.4114 10388.7881 6937.0061 75.1905 -67599.7046 -599.8747 0.0000 0.0000 21970.9083 -26972.2748 310.5300 -48943.1832 -26790.2433 311.2416 154.2604 184.3237 311501.7423 13.8523 14.0914 LDB: ============= START OF LOAD BALANCING ============== 51925.4 LDB: ============== END OF LOAD BALANCING =============== 51925.4 LDB: =============== DONE WITH MIGRATION ================ 51925.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51925.7 LDB: Largest compute 140 load 0.042028 is 14.0% of average load 0.300447 LDB: Average compute 0.010255 is 3.4% of average load 0.300447 LDB: TIME 51925.8 LOAD: AVG 0.300447 MAX 0.325193 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51925.8 LOAD: AVG 0.300447 MAX 0.325193 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51925.8 LOAD: AVG 0.300447 MAX 0.316476 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51925.8 LDB: =============== DONE WITH MIGRATION ================ 51925.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48598500 358.874 -165.831 -161.241 -165.831 -210.748 366.412 -161.241 366.412 176.866 GPRESSURE: 48598500 415.161 -343.208 -65.7491 -210.247 -205.894 357.872 -393.596 380.186 147.512 PRESSAVG: 48598500 39.9261 34.6112 -34.5529 34.6112 -28.2223 2.01365 -34.5529 2.01365 5.10628 GPRESSAVG: 48598500 39.0185 34.6227 -34.0651 33.547 -28.9866 1.2105 -35.6958 5.25102 4.88909 TIMING: 48598500 CPU: 51925.1, 0.00845589/step Wall: 51925.1, 0.00845589/step, 3.29192 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48598500 1906.5997 10447.8818 6762.0960 87.4347 -67850.5119 -371.6721 0.0000 0.0000 22088.0370 -26930.1348 312.1854 -49018.1718 -26766.5863 312.0403 108.3307 118.9264 311551.2475 5.6034 4.9737 PRESSURE: 48599000 -239.118 -208.374 -7.60226 -208.374 -85.7143 -29.6715 -7.60226 -29.6715 276.135 GPRESSURE: 48599000 -270.132 -193.762 83.3884 -301.386 -12.9718 -26.9004 225.749 -129.581 298.808 PRESSAVG: 48599000 0.20295 -57.9017 31.3197 -57.9017 -1.30761 27.7544 31.3197 27.7544 -12.3206 GPRESSAVG: 48599000 1.52817 -56.3297 31.5817 -56.7677 -3.10874 29.3188 30.5858 26.8207 -12.3949 TIMING: 48599000 CPU: 51929.3, 0.00835925/step Wall: 51929.3, 0.00835924/step, 3.25314 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48599000 1875.7848 10255.5030 6822.0869 74.0993 -67847.6530 -426.0524 0.0000 0.0000 22085.2546 -27160.9768 312.1461 -49246.2315 -26981.9505 311.6354 -16.2324 5.2345 311767.3450 -4.4751 -4.6585 PRESSURE: 48599500 282.915 -86.226 -91.9074 -86.226 297.561 413.318 -91.9074 413.318 -837.659 GPRESSURE: 48599500 389.333 -310.868 91.2687 -44.1054 220.087 272.465 -73.5874 402.793 -803.147 PRESSAVG: 48599500 13.4936 -55.0006 66.0797 -55.0006 -9.72061 -39.6733 66.0797 -39.6733 13.6001 GPRESSAVG: 48599500 13.2109 -55.3407 64.4755 -57.498 -11.0291 -39.8701 65.8712 -41.5531 12.6285 TIMING: 48599500 CPU: 51933.5, 0.00840349/step Wall: 51933.5, 0.00840349/step, 3.26919 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48599500 1829.0938 10308.9442 6838.6692 91.8686 -67523.4681 -648.3376 0.0000 0.0000 21801.4416 -27301.7883 308.1348 -49103.2299 -27129.0867 309.9116 -85.7275 -64.5754 311789.5047 5.7910 4.9368 LDB: ============= START OF LOAD BALANCING ============== 51938.8 LDB: ============== END OF LOAD BALANCING =============== 51938.8 LDB: =============== DONE WITH MIGRATION ================ 51938.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51939.2 LDB: Largest compute 1194 load 0.043595 is 14.5% of average load 0.300435 LDB: Average compute 0.010211 is 3.4% of average load 0.300435 LDB: TIME 51939.2 LOAD: AVG 0.300435 MAX 0.324537 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51939.2 LOAD: AVG 0.300435 MAX 0.324537 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51939.2 LOAD: AVG 0.300435 MAX 0.316761 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51939.2 LDB: =============== DONE WITH MIGRATION ================ 51939.2 Info: useSync: 1 useProxySync: 0 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 135.718 -97.3846 -142.545 -97.3846 -590.385 -21.837 -142.545 -21.837 -459.66 GPRESSURE: 48600000 76.7469 -167.951 -40.3422 43.3454 -566.575 -192.942 -280.025 108.301 -382.087 PRESSAVG: 48600000 -31.3046 29.6726 16.489 29.6726 -12.8715 -54.8833 16.489 -54.8833 -15.681 GPRESSAVG: 48600000 -30.7254 29.2768 16.0652 32.2081 -11.0787 -56.2534 16.096 -56.0546 -13.9618 TIMING: 48600000 CPU: 51937.7, 0.00844811/step Wall: 51937.7, 0.00844811/step, 3.28538 hours remaining, 3881.757812 MB of memory 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 1863.0201 10238.1954 6809.8867 87.8114 -67521.7855 -656.1608 0.0000 0.0000 22099.6473 -27079.3853 312.3495 -49179.0326 -26908.5563 310.2523 -304.7758 -290.6384 312629.3007 -19.9524 -18.5886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48600000 PRESSURE: 48600500 372.417 -298.602 189.172 -298.602 -84.7044 194.918 189.172 194.918 -3.61737 GPRESSURE: 48600500 420.32 -157.919 219.06 -149.777 57.3376 -88.4516 181.71 -57.1767 -65.1505 PRESSAVG: 48600500 -17.9213 60.4795 -26.2465 60.4795 -19.4229 -52.1218 -26.2465 -52.1218 32.0997 GPRESSAVG: 48600500 -17.4879 60.0487 -24.558 60.0891 -20.5979 -53.6158 -25.7549 -49.3135 30.3784 TIMING: 48600500 CPU: 51942, 0.00840625/step Wall: 51942, 0.00840625/step, 3.26793 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48600500 1891.6293 10346.8085 6847.2985 76.4278 -67590.0526 -580.9554 0.0000 0.0000 22032.0613 -26976.7826 311.3943 -49008.8438 -26804.7763 311.2753 94.6983 137.5023 310234.0612 -1.7482 -2.5692 PRESSURE: 48601000 314.388 258.876 223.89 258.876 65.8774 190.432 223.89 190.432 434.633 GPRESSURE: 48601000 292.918 244.262 275.826 155.006 140.776 258.24 154.196 226.358 441.362 PRESSAVG: 48601000 128.689 14.3641 -12.0953 14.3641 -53.2974 -5.81437 -12.0953 -5.81437 -22.1195 GPRESSAVG: 48601000 127.469 12.0422 -12.1641 14.3694 -50.9334 -5.62915 -11.7053 -6.90747 -21.2338 TIMING: 48601000 CPU: 51946.1, 0.00836435/step Wall: 51946.1, 0.00836435/step, 3.25048 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48601000 1907.8452 10257.0635 6872.3192 85.3054 -67946.3737 -410.4212 0.0000 0.0000 21999.4277 -27234.8339 310.9330 -49234.2616 -27066.1889 311.5019 271.6329 291.6855 310413.7346 17.7574 18.4340 PRESSURE: 48601500 140.417 242.669 -197.845 242.669 -205.234 417.284 -197.845 417.284 -451.607 GPRESSURE: 48601500 93.2844 69.153 -17.9248 282.385 -122.087 164.692 68.0727 406.986 -407.614 PRESSAVG: 48601500 8.527 72.124 -22.523 72.124 -37.0582 16.8347 -22.523 16.8347 30.8416 GPRESSAVG: 48601500 8.00437 72.108 -22.4231 70.6543 -36.7624 17.7452 -22.4348 17.6351 31.5432 TIMING: 48601500 CPU: 51950.3, 0.00842461/step Wall: 51950.3, 0.00842461/step, 3.27273 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48601500 1859.7395 10344.4213 6816.3938 78.4969 -67722.0920 -622.5222 0.0000 0.0000 21996.6327 -27248.9300 310.8935 -49245.5627 -27079.7718 311.0231 -172.1414 -145.4720 311336.8193 0.7701 0.9284 LDB: ============= START OF LOAD BALANCING ============== 51952.3 LDB: ============== END OF LOAD BALANCING =============== 51952.3 LDB: =============== DONE WITH MIGRATION ================ 51952.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51952.7 LDB: Largest compute 140 load 0.043389 is 14.5% of average load 0.300052 LDB: Average compute 0.010224 is 3.4% of average load 0.300052 LDB: TIME 51952.7 LOAD: AVG 0.300052 MAX 0.321455 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51952.7 LOAD: AVG 0.300052 MAX 0.321455 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51952.7 LOAD: AVG 0.300052 MAX 0.316552 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51952.7 LDB: =============== DONE WITH MIGRATION ================ 51952.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48602000 -133.334 90.5769 -130.557 90.5769 -176.797 -320.554 -130.557 -320.554 112.198 GPRESSURE: 48602000 -124.43 245.407 -92.1323 308.973 -109.979 -378.174 -75.951 -202.612 112.015 PRESSAVG: 48602000 -84.5359 22.3586 -28.7616 22.3586 54.9813 3.0798 -28.7616 3.0798 -3.85773 GPRESSAVG: 48602000 -83.7662 22.1623 -27.4371 24.3529 54.3533 2.07644 -30.8106 4.97063 -2.55839 TIMING: 48602000 CPU: 51954.6, 0.00852195/step Wall: 51954.6, 0.00852195/step, 3.30936 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48602000 1809.7843 10370.1666 6814.5898 90.0216 -67837.3152 -491.1773 0.0000 0.0000 22033.1969 -27210.7333 311.4103 -49243.9301 -27051.2346 310.1587 -65.9779 -40.7979 311990.9936 -11.1374 -10.6571 PRESSURE: 48602500 -29.4358 566.043 280.014 566.043 -37.6619 -157.39 280.014 -157.39 1132.5 GPRESSURE: 48602500 26.8193 505.487 245.876 439.51 58.2928 -164.058 371.396 -109.837 984.029 PRESSAVG: 48602500 4.75105 100.655 -76.2478 100.655 32.9456 -30.8593 -76.2478 -30.8593 12.917 GPRESSAVG: 48602500 5.16263 99.811 -75.9195 98.1452 35.0589 -31.4125 -74.3661 -28.4714 11.9414 TIMING: 48602500 CPU: 51958.9, 0.00855235/step Wall: 51958.9, 0.00855235/step, 3.31998 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48602500 1799.3860 10380.5592 6877.3502 86.3886 -67908.4329 -593.5375 0.0000 0.0000 21985.5820 -27372.7043 310.7374 -49358.2863 -27199.6428 311.2649 355.1333 356.3805 309789.3355 16.8712 17.3876 PRESSURE: 48603000 99.2256 -346.593 -21.1818 -346.593 -367.893 -116.816 -21.1818 -116.816 -481.316 GPRESSURE: 48603000 181.032 -133.195 -86.4213 -268.705 -257.722 -168.481 -132.298 -130.924 -552.787 PRESSAVG: 48603000 40.3784 37.4558 14.0424 37.4558 -32.5638 48.0359 14.0424 48.0359 9.52978 GPRESSAVG: 48603000 41.2757 38.4244 13.4969 38.2462 -32.3098 48.168 14.7629 47.9685 8.72061 TIMING: 48603000 CPU: 51963.2, 0.00855644/step Wall: 51963.2, 0.00855644/step, 3.32037 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48603000 1950.5703 10490.2410 6838.9305 82.3206 -68018.7483 -542.0919 0.0000 0.0000 21794.1724 -27404.6053 308.0320 -49198.7777 -27250.1748 309.9222 -249.9947 -209.8258 311418.3978 5.7815 5.8955 LDB: ============= START OF LOAD BALANCING ============== 51966 LDB: ============== END OF LOAD BALANCING =============== 51966 LDB: =============== DONE WITH MIGRATION ================ 51966 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51966.3 LDB: Largest compute 3196 load 0.041659 is 13.8% of average load 0.302564 LDB: Average compute 0.010279 is 3.4% of average load 0.302564 LDB: TIME 51966.3 LOAD: AVG 0.302564 MAX 0.333868 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51966.3 LOAD: AVG 0.302564 MAX 0.333868 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51966.4 LOAD: AVG 0.302564 MAX 0.319091 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51966.4 LDB: =============== DONE WITH MIGRATION ================ 51966.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48603500 -351.756 165.109 495.188 165.109 -137.704 75.5178 495.188 75.5178 -431.625 GPRESSURE: 48603500 -344.134 73.1659 361.231 193.415 -94.8391 38.6041 389.149 77.4259 -436.872 PRESSAVG: 48603500 69.3644 8.69222 -56.1789 8.69222 -40.0893 33.2158 -56.1789 33.2158 -1.18497 GPRESSAVG: 48603500 66.9308 10.7161 -56.6273 10.096 -37.0766 33.0686 -56.15 33.2378 -0.705347 TIMING: 48603500 CPU: 51967.4, 0.00853349/step Wall: 51967.4, 0.00853349/step, 3.31028 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48603500 1928.8677 10239.8200 6872.3190 81.3998 -67724.7313 -718.3864 0.0000 0.0000 22087.2581 -27233.4530 312.1744 -49320.7112 -27052.5709 311.2470 -307.0284 -291.9484 310427.0056 9.3634 9.7163 PRESSURE: 48604000 -799.025 -300.034 -209.333 -300.034 -654.267 171.166 -209.333 171.166 -610.414 GPRESSURE: 48604000 -772.765 -75.4539 -152.928 -306.048 -604.4 236.29 -159.09 210.448 -567.746 PRESSAVG: 48604000 21.0255 75.5521 -77.3749 75.5521 24.4085 -37.4165 -77.3749 -37.4165 -8.3248 GPRESSAVG: 48604000 22.137 75.4189 -75.5066 75.9291 24.3204 -36.7304 -76.9432 -36.364 -9.46211 TIMING: 48604000 CPU: 51971.6, 0.0084033/step Wall: 51971.6, 0.0084033/step, 3.25861 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48604000 1916.9219 10351.5449 6902.0813 84.2464 -67804.2328 -760.1936 0.0000 0.0000 21721.5048 -27588.1272 307.0050 -49309.6320 -27416.4953 309.3231 -687.9021 -648.3035 311634.9517 12.3697 12.3318 PRESSURE: 48604500 -632.705 -589.415 -73.6143 -589.415 -929.682 337.185 -73.6143 337.185 259.495 GPRESSURE: 48604500 -561.745 -401.833 -25.0012 -536.352 -834.515 514.907 -131.854 380.513 227.62 PRESSAVG: 48604500 -39.7993 28.8051 -76.3995 28.8051 96.1424 13.3335 -76.3995 13.3335 11.3195 GPRESSAVG: 48604500 -41.3413 26.7857 -76.0054 30.2327 95.2844 12.6232 -75.3103 13.6577 10.8872 TIMING: 48604500 CPU: 51975.9, 0.00844867/step Wall: 51975.9, 0.00844867/step, 3.27503 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48604500 1955.6477 10347.9412 6879.4859 93.0520 -67849.9524 -570.1382 0.0000 0.0000 21776.8895 -27367.0742 307.7878 -49143.9636 -27206.0633 309.2605 -434.2972 -389.5464 311752.3657 22.5542 21.6101 LDB: ============= START OF LOAD BALANCING ============== 51979.5 LDB: ============== END OF LOAD BALANCING =============== 51979.5 LDB: =============== DONE WITH MIGRATION ================ 51979.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51979.8 LDB: Largest compute 140 load 0.044534 is 14.8% of average load 0.301080 LDB: Average compute 0.010266 is 3.4% of average load 0.301080 LDB: TIME 51979.8 LOAD: AVG 0.30108 MAX 0.324059 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51979.8 LOAD: AVG 0.30108 MAX 0.324059 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51979.8 LOAD: AVG 0.30108 MAX 0.317351 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51979.9 LDB: =============== DONE WITH MIGRATION ================ 51979.9 Info: useSync: 1 useProxySync: 0 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 358.362 116.553 96.8409 116.553 16.7856 -289.915 96.8409 -289.915 177.05 GPRESSURE: 48605000 295.903 62.5111 140.678 34.6763 74.3393 -168.488 -281.794 -249.057 257.421 PRESSAVG: 48605000 -34.5984 23.7242 -24.9291 23.7242 40.0006 -11.0935 -24.9291 -11.0935 29.3682 GPRESSAVG: 48605000 -34.5889 23.8705 -25.2979 24.7614 40.308 -11.1683 -25.252 -14.217 30.324 TIMING: 48605000 CPU: 51980.1, 0.00847642/step Wall: 51980.1, 0.00847642/step, 3.28461 hours remaining, 3881.757812 MB of memory 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 1884.2705 10251.3092 6879.0486 91.0879 -67781.8684 -623.8763 0.0000 0.0000 21821.4648 -27478.5637 308.4178 -49300.0285 -27298.6383 309.5904 184.0658 209.2211 311080.5867 11.5901 12.0144 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48605000 PRESSURE: 48605500 -167.652 -182.093 -390.92 -182.093 261.063 260.475 -390.92 260.475 698.964 GPRESSURE: 48605500 -186.815 -264.888 -476.035 -155.812 383.003 152.353 -358.148 201.365 699.097 PRESSAVG: 48605500 -14.8195 78.0017 -6.66828 78.0017 3.04305 30.797 -6.66828 30.797 0.667926 GPRESSAVG: 48605500 -14.4739 78.0128 -7.2361 81.0855 2.99744 30.1209 -3.06357 31.2265 0.209696 TIMING: 48605500 CPU: 51984.3, 0.00846207/step Wall: 51984.3, 0.00846207/step, 3.27788 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48605500 1914.7170 10365.8685 6896.8478 91.1400 -68023.4022 -379.9016 0.0000 0.0000 21807.8044 -27326.9260 308.2247 -49134.7304 -27159.9905 309.4169 264.1248 298.4280 311433.7718 -3.7028 -3.7556 PRESSURE: 48606000 121.622 -3.80891 -42.7447 -3.80891 -169.776 212.565 -42.7447 212.565 26.0354 GPRESSURE: 48606000 241.784 -170.441 -93.1653 74.779 87.2398 115.391 -6.02718 93.424 -201.08 PRESSAVG: 48606000 -22.5765 34.1907 -27.9974 34.1907 69.8659 23.4996 -27.9974 23.4996 0.678922 GPRESSAVG: 48606000 -21.7352 34.6237 -27.4673 34.9598 69.4093 22.471 -29.4065 22.9576 1.58276 TIMING: 48606000 CPU: 51988.6, 0.00848357/step Wall: 51988.6, 0.00848357/step, 3.28503 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48606000 1862.4566 10224.7769 6889.6167 79.0832 -67583.9256 -718.0013 0.0000 0.0000 22193.0068 -27052.9868 313.6690 -49245.9936 -26873.8316 310.7607 -7.3727 42.6480 311454.5941 15.9895 16.4189 LDB: ============= START OF LOAD BALANCING ============== 51993.1 LDB: ============== END OF LOAD BALANCING =============== 51993.1 LDB: =============== DONE WITH MIGRATION ================ 51993.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51993.4 LDB: Largest compute 140 load 0.042996 is 14.3% of average load 0.300958 LDB: Average compute 0.010251 is 3.4% of average load 0.300958 LDB: TIME 51993.4 LOAD: AVG 0.300958 MAX 0.330766 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 51993.4 LOAD: AVG 0.300958 MAX 0.330766 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 51993.4 LOAD: AVG 0.300958 MAX 0.317222 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 51993.4 LDB: =============== DONE WITH MIGRATION ================ 51993.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48606500 1088.84 73.9996 200.115 73.9996 432.38 63.6054 200.115 63.6054 122.588 GPRESSURE: 48606500 1046.15 139.532 73.2839 106.276 569.763 82.1453 142.146 -121.013 79.0223 PRESSAVG: 48606500 43.9784 42.3718 -53.6978 42.3718 3.11601 10.9147 -53.6978 10.9147 26.4039 GPRESSAVG: 48606500 42.2504 44.5624 -56.0177 42.011 3.8589 11.1371 -53.431 12.0412 27.0634 TIMING: 48606500 CPU: 51992.8, 0.00846969/step Wall: 51992.8, 0.00846969/step, 3.27847 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48606500 1839.4002 10290.0724 6890.4325 81.1011 -67854.9413 -410.9804 0.0000 0.0000 22093.9808 -27070.9348 312.2694 -49164.9156 -26901.4154 311.9586 547.9352 564.9791 309608.3016 24.4994 24.3909 PRESSURE: 48607000 238.485 7.48961 53.1444 7.48961 263.67 -170.091 53.1444 -170.091 -287.708 GPRESSURE: 48607000 141.384 50.642 91.7166 373.871 232.03 -205.732 -28.6209 -189.979 -178.424 PRESSAVG: 48607000 97.8959 50.4274 2.82344 50.4274 -9.5987 -7.95886 2.82344 -7.95886 4.88458 GPRESSAVG: 48607000 98.0423 50.524 2.62184 48.6655 -10.6166 -9.64281 4.88322 -7.24781 4.71238 TIMING: 48607000 CPU: 51997, 0.0084263/step Wall: 51997, 0.0084263/step, 3.26051 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48607000 1845.9637 10320.4112 6896.1596 71.5586 -68015.6564 -496.1008 0.0000 0.0000 22137.9812 -27239.6829 312.8913 -49377.6640 -27069.3976 311.0514 71.4824 64.9966 310932.9519 31.0606 30.7127 PRESSURE: 48607500 -588.423 76.4781 -79.9812 76.4781 0.816655 -126.792 -79.9812 -126.792 167.844 GPRESSURE: 48607500 -389.467 26.0639 21.5666 65.1026 -122.978 -207.103 23.2544 -32.6505 185.764 PRESSAVG: 48607500 -19.6744 89.191 -55.0771 89.191 24.0712 30.3851 -55.0771 30.3851 6.50408 GPRESSAVG: 48607500 -17.7796 87.865 -55.1006 90.2098 21.9467 28.9048 -56.2228 29.0432 5.59568 TIMING: 48607500 CPU: 52001.2, 0.00845475/step Wall: 52001.2, 0.00845475/step, 3.27035 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48607500 1903.6460 10341.4894 6856.0223 82.5770 -67930.2296 -415.3166 0.0000 0.0000 21968.6059 -27193.2056 310.4974 -49161.8115 -27023.9626 311.1474 -139.9206 -108.8936 311754.7714 3.6337 3.2543 LDB: ============= START OF LOAD BALANCING ============== 52006.6 LDB: ============== END OF LOAD BALANCING =============== 52006.6 LDB: =============== DONE WITH MIGRATION ================ 52006.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52006.9 LDB: Largest compute 2961 load 0.042136 is 14.0% of average load 0.300686 LDB: Average compute 0.010216 is 3.4% of average load 0.300686 LDB: TIME 52006.9 LOAD: AVG 0.300686 MAX 0.326418 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52006.9 LOAD: AVG 0.300686 MAX 0.326418 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52006.9 LOAD: AVG 0.300686 MAX 0.317171 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52006.9 LDB: =============== DONE WITH MIGRATION ================ 52006.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48608000 985.468 24.9072 -202.824 24.9072 -176.793 -19.8037 -202.824 -19.8037 270.406 GPRESSURE: 48608000 887.578 -38.4461 -201.874 -104.594 -97.356 -32.2003 -85.2289 192.368 390.104 PRESSAVG: 48608000 93.9169 74.1709 -8.42973 74.1709 -71.5833 58.6518 -8.42973 58.6518 -15.4775 GPRESSAVG: 48608000 94.2287 76.3356 -10.5158 72.6014 -70.1651 58.3448 -7.85623 58.2001 -16.3632 TIMING: 48608000 CPU: 52005.5, 0.00849759/step Wall: 52005.5, 0.00849759/step, 3.28573 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48608000 1842.5334 10319.7316 6897.2815 90.5383 -67848.7126 -439.4019 0.0000 0.0000 21792.7113 -27345.3184 308.0114 -49138.0297 -27170.0318 309.9873 359.6937 393.4420 310673.8246 2.2854 2.5668 PRESSURE: 48608500 509.419 347.907 -65.8239 347.907 -63.2755 168.761 -65.8239 168.761 255.805 GPRESSURE: 48608500 463.233 268.325 -86.441 359.967 28.9154 89.9198 -293.693 -89.6071 166.551 PRESSAVG: 48608500 84.8548 -1.69335 -77.1164 -1.69335 -56.0103 -43.0344 -77.1164 -43.0344 -3.26171 GPRESSAVG: 48608500 84.0652 0.353913 -76.8088 -0.543454 -57.4413 -43.9277 -77.6313 -43.6626 -3.47183 TIMING: 48608500 CPU: 52009.7, 0.00845656/step Wall: 52009.7, 0.00845657/step, 3.2687 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48608500 1891.2190 10404.1528 6884.4368 87.3036 -67716.0762 -520.0703 0.0000 0.0000 21881.4627 -27087.5717 309.2658 -48969.0344 -26927.9098 310.5285 233.9829 219.5665 310672.8715 8.5276 7.7173 PRESSURE: 48609000 -160.472 191.447 -28.1444 191.447 553.467 -66.325 -28.1444 -66.325 -273.864 GPRESSURE: 48609000 18.4858 75.2065 -187.495 151.473 407.4 -304.941 -8.80803 -75.922 -253.65 PRESSAVG: 48609000 76.5241 12.4281 -24.7085 12.4281 -43.2155 -2.56623 -24.7085 -2.56623 3.93768 GPRESSAVG: 48609000 75.9852 10.6465 -26.6765 10.9593 -43.2507 -3.71479 -23.7247 -3.08222 3.19318 TIMING: 48609000 CPU: 52013.9, 0.00839404/step Wall: 52013.9, 0.00839404/step, 3.24336 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48609000 1862.4030 10475.8976 6835.3292 73.5158 -67951.8425 -485.9092 0.0000 0.0000 22059.8746 -27130.7316 311.7874 -49190.6062 -26953.2031 311.1011 39.7104 57.4116 311673.7458 12.4154 11.9759 PRESSURE: 48609500 -228.033 28.0966 -251.721 28.0966 -278.107 -231.367 -251.721 -231.367 -29.1175 GPRESSURE: 48609500 -301.495 94.2904 -239.813 105.549 -236.614 -60.6011 -282.655 -271.514 49.1876 PRESSAVG: 48609500 79.2923 26.4801 -62.2879 26.4801 -66.0269 30.5234 -62.2879 30.5234 -4.0597 GPRESSAVG: 48609500 78.7506 28.8003 -63.1736 25.9847 -65.4483 30.8587 -63.5323 32.998 -5.67957 TIMING: 48609500 CPU: 52018.1, 0.0084519/step Wall: 52018.1, 0.0084519/step, 3.26455 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48609500 1903.2723 10173.0286 6833.5407 78.4279 -67455.0712 -725.7798 0.0000 0.0000 21969.8460 -27222.7354 310.5149 -49192.5814 -27040.8630 311.2518 -178.4190 -162.9738 312098.4454 3.0686 2.5409 LDB: ============= START OF LOAD BALANCING ============== 52020.1 LDB: ============== END OF LOAD BALANCING =============== 52020.1 LDB: =============== DONE WITH MIGRATION ================ 52020.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52020.4 LDB: Largest compute 89 load 0.040767 is 13.6% of average load 0.298936 LDB: Average compute 0.010208 is 3.4% of average load 0.298936 LDB: TIME 52020.4 LOAD: AVG 0.298936 MAX 0.319863 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52020.4 LOAD: AVG 0.298936 MAX 0.319863 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52020.5 LOAD: AVG 0.298936 MAX 0.315205 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52020.5 LDB: =============== DONE WITH MIGRATION ================ 52020.5 Info: useSync: 1 useProxySync: 0 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 802.553 -254.051 187.766 -254.051 -137.617 -260.295 187.766 -260.295 -361.059 GPRESSURE: 48610000 707.881 -279.375 186.212 -205.432 -14.3865 -341.847 180.737 -363.913 -256.758 PRESSAVG: 48610000 9.70464 23.2296 -10.3226 23.2296 -110.236 14.8685 -10.3226 14.8685 16.5 GPRESSAVG: 48610000 12.0193 18.8707 -9.3253 24.456 -110.168 15.6747 -11.5933 15.1031 14.7547 TIMING: 48610000 CPU: 52022.4, 0.00848531/step Wall: 52022.4, 0.00848531/step, 3.27627 hours remaining, 3881.757812 MB of memory 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 1856.4293 10351.4462 6845.2747 89.3327 -68128.4926 -384.3509 0.0000 0.0000 22055.2624 -27315.0983 311.7222 -49370.3607 -27146.2649 309.9633 101.2923 145.5789 310545.4028 -28.0106 -27.7980 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48610000 PRESSURE: 48610500 414.236 -620.762 -114.82 -620.762 -239.053 35.8454 -114.82 35.8454 357.915 GPRESSURE: 48610500 372.961 -661.404 -157.957 -569.534 -217.577 28.4216 57.6856 147.162 327.361 PRESSAVG: 48610500 42.1766 57.6585 -51.8693 57.6585 -42.9681 -33.9972 -51.8693 -33.9972 9.10148 GPRESSAVG: 48610500 43.3877 59.3084 -52.0058 59.0051 -44.4986 -33.7626 -50.3627 -36.0004 8.09833 TIMING: 48610500 CPU: 52026.6, 0.00843244/step Wall: 52026.6, 0.00843244/step, 3.25469 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48610500 1887.1617 10372.4584 6823.5569 97.6656 -68043.6944 -462.7429 0.0000 0.0000 22111.8746 -27213.7201 312.5223 -49325.5948 -27043.6031 311.0567 177.6993 160.9149 311021.6896 2.7700 2.3291 PRESSURE: 48611000 -270.113 46.8959 282.336 46.8959 28.0724 174.08 282.336 174.08 135.727 GPRESSURE: 48611000 -123.112 69.8265 178.785 -20.7151 -119.128 104.082 325.001 59.7475 174.27 PRESSAVG: 48611000 4.67727 64.1225 -2.50388 64.1225 -0.995619 40.2828 -2.50388 40.2828 -29.2868 GPRESSAVG: 48611000 4.38891 65.0484 -2.14933 63.3497 0.103278 39.9722 -3.62234 38.2297 -28.2041 TIMING: 48611000 CPU: 52030.8, 0.00848442/step Wall: 52030.8, 0.00848442/step, 3.27357 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48611000 1843.8377 10226.7829 6837.0363 87.1213 -67805.2514 -509.1478 0.0000 0.0000 21907.1663 -27412.4547 309.6291 -49319.6210 -27229.2323 311.4888 -35.4381 -22.6565 310953.2644 -8.5351 -7.9040 LDB: ============= START OF LOAD BALANCING ============== 52033.7 LDB: ============== END OF LOAD BALANCING =============== 52033.7 LDB: =============== DONE WITH MIGRATION ================ 52033.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52034 LDB: Largest compute 140 load 0.044545 is 14.8% of average load 0.301730 LDB: Average compute 0.010278 is 3.4% of average load 0.301730 LDB: TIME 52034 LOAD: AVG 0.30173 MAX 0.324148 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52034 LOAD: AVG 0.30173 MAX 0.324148 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52034 LOAD: AVG 0.30173 MAX 0.318324 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52034 LDB: =============== DONE WITH MIGRATION ================ 52034 Info: useSync: 1 useProxySync: 0 PRESSURE: 48611500 78.8545 219.298 68.7161 219.298 301.535 355.01 68.7161 355.01 -416.374 GPRESSURE: 48611500 13.9501 343.929 -11.5236 256.975 383.158 179.657 100.046 215.978 -361.163 PRESSAVG: 48611500 -6.43271 113.451 -19.3306 113.451 34.7061 -11.9548 -19.3306 -11.9548 -4.21328 GPRESSAVG: 48611500 -6.31221 111.914 -20.3716 112.61 35.6173 -10.4134 -18.1191 -10.6652 -5.1953 TIMING: 48611500 CPU: 52035.1, 0.0085096/step Wall: 52035.1, 0.0085096/step, 3.2821 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48611500 1884.7783 10308.7693 6824.9126 94.2082 -68032.5496 -390.5604 0.0000 0.0000 21739.7553 -27570.6863 307.2629 -49310.4416 -27402.6670 309.5014 -11.9950 11.9814 310584.1251 8.0200 8.0366 PRESSURE: 48612000 145.027 193.859 73.9939 193.859 104.244 -16.6237 73.9939 -16.6237 -89.3319 GPRESSURE: 48612000 293.825 118.823 -97.2371 95.9477 64.6259 73.399 73.8777 163.041 -137.667 PRESSAVG: 48612000 50.1922 43.4448 -10.4918 43.4448 16.8051 -15.927 -10.4918 -15.927 -15.1553 GPRESSAVG: 48612000 48.7151 45.4726 -10.0516 43.2068 18.379 -16.3591 -10.005 -15.7802 -15.6939 TIMING: 48612000 CPU: 52039.3, 0.00846988/step Wall: 52039.3, 0.00846988/step, 3.26561 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48612000 1870.1882 10337.6427 6851.9878 97.4781 -67997.7277 -500.3726 0.0000 0.0000 21884.1483 -27456.6554 309.3037 -49340.8036 -27286.8226 309.3894 53.3133 73.5947 310049.9560 17.2807 17.1334 PRESSURE: 48612500 269.947 191.721 -741.649 191.721 -36.5717 297.099 -741.649 297.099 -55.8827 GPRESSURE: 48612500 357.715 189.348 -658.206 91.17 -47.4797 168.875 -620.259 354.794 -109.635 PRESSAVG: 48612500 36.5502 21.98 -11.6644 21.98 7.17029 12.2576 -11.6644 12.2576 20.8426 GPRESSAVG: 48612500 36.1844 20.1168 -10.7444 19.3809 5.25425 11.4591 -12.4216 12.0075 20.1941 TIMING: 48612500 CPU: 52043.5, 0.00837756/step Wall: 52043.5, 0.00837756/step, 3.22885 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48612500 1899.4255 10231.7899 6873.7548 81.8335 -67916.8715 -517.6295 0.0000 0.0000 21745.3511 -27602.3462 307.3420 -49347.6973 -27437.8219 308.9327 59.1642 66.8665 310700.0923 21.5210 20.5442 LDB: ============= START OF LOAD BALANCING ============== 52047.2 LDB: ============== END OF LOAD BALANCING =============== 52047.2 LDB: =============== DONE WITH MIGRATION ================ 52047.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52047.5 LDB: Largest compute 140 load 0.044705 is 14.9% of average load 0.300574 LDB: Average compute 0.010258 is 3.4% of average load 0.300574 LDB: TIME 52047.5 LOAD: AVG 0.300574 MAX 0.323292 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52047.5 LOAD: AVG 0.300574 MAX 0.323292 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52047.5 LOAD: AVG 0.300574 MAX 0.316348 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52047.5 LDB: =============== DONE WITH MIGRATION ================ 52047.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48613000 27.3559 -14.1611 -78.9311 -14.1611 519.977 -112.896 -78.9311 -112.896 329.683 GPRESSURE: 48613000 89.1901 72.6731 -31.5419 -149.266 503.346 -180.852 -87.0812 -84.9958 331.724 PRESSAVG: 48613000 129.903 -15.4401 -22.6282 -15.4401 -136.77 19.9131 -22.6282 19.9131 -20.18 GPRESSAVG: 48613000 128.785 -13.2247 -23.9818 -14.5457 -135.83 19.4209 -22.647 16.9541 -19.4384 TIMING: 48613000 CPU: 52047.7, 0.00842547/step Wall: 52047.7, 0.00842547/step, 3.24615 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48613000 1833.9680 10334.7129 6904.3652 78.7370 -67976.4699 -429.8140 0.0000 0.0000 22029.1739 -27225.3270 311.3535 -49254.5009 -27044.2295 310.4348 292.3387 308.0869 309560.2921 -9.0157 -8.8279 PRESSURE: 48613500 -151.909 243.454 -5.46952 243.454 341.999 -86.2641 -5.46952 -86.2641 -217.393 GPRESSURE: 48613500 11.0908 257.967 30.4867 201.474 236.046 -29.5195 21.8627 -73.2146 -229.887 PRESSAVG: 48613500 78.1821 27.7362 -5.1948 27.7362 -82.5153 13.0203 -5.1948 13.0203 -0.35816 GPRESSAVG: 48613500 80.3901 28.8534 -5.75481 27.6004 -80.6899 13.7072 -6.53569 13.059 -1.89975 TIMING: 48613500 CPU: 52051.9, 0.00841282/step Wall: 52051.9, 0.00841282/step, 3.2401 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48613500 1907.6988 10389.2912 6891.2567 72.5236 -67603.8091 -711.4748 0.0000 0.0000 22104.4083 -26950.1054 312.4168 -49054.5137 -26783.3362 311.6936 -9.1012 5.7499 310869.7837 -1.5638 -0.7332 PRESSURE: 48614000 -269.244 -44.0551 -268.284 -44.0551 -827.323 -76.7472 -268.284 -76.7472 -422.568 GPRESSURE: 48614000 -256.18 -57.1131 -332.693 -126.132 -745.308 -62.8801 -26.3995 -6.54828 -481.519 PRESSAVG: 48614000 85.1849 24.936 9.00179 24.936 -130.052 3.21615 9.00179 3.21615 2.54324 GPRESSAVG: 48614000 83.2058 24.155 8.14873 25.8709 -131.459 3.44646 7.8547 4.69291 2.09876 TIMING: 48614000 CPU: 52056.2, 0.00848102/step Wall: 52056.2, 0.00848102/step, 3.26519 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48614000 1896.6053 10258.5336 6825.0013 86.9190 -67667.7359 -662.1617 0.0000 0.0000 22177.5411 -27085.2973 313.4504 -49262.8384 -26910.8964 311.0745 -506.3784 -494.3357 311324.5970 -14.1081 -15.3848 LDB: ============= START OF LOAD BALANCING ============== 52060.7 LDB: ============== END OF LOAD BALANCING =============== 52060.7 LDB: =============== DONE WITH MIGRATION ================ 52060.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52061 LDB: Largest compute 1194 load 0.042076 is 14.0% of average load 0.301388 LDB: Average compute 0.010269 is 3.4% of average load 0.301388 LDB: TIME 52061 LOAD: AVG 0.301388 MAX 0.325756 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52061 LOAD: AVG 0.301388 MAX 0.325756 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52061 LOAD: AVG 0.301388 MAX 0.317902 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52061 LDB: =============== DONE WITH MIGRATION ================ 52061 Info: useSync: 1 useProxySync: 0 PRESSURE: 48614500 -278.353 108.359 53.5601 108.359 -9.14305 60.8105 53.5601 60.8105 -308.82 GPRESSURE: 48614500 -259.061 187.518 -62.4985 11.4032 13.3156 -212.628 151.568 157.329 -296.069 PRESSAVG: 48614500 75.4393 47.2163 8.58696 47.2163 -10.2528 21.4485 8.58696 21.4485 -12.2143 GPRESSAVG: 48614500 73.8841 48.1533 8.19357 45.0692 -10.231 19.2312 8.04457 21.2161 -11.7557 TIMING: 48614500 CPU: 52060.4, 0.00846659/step Wall: 52060.4, 0.00846659/step, 3.25846 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48614500 1865.8273 10449.7267 6884.6280 84.8036 -67707.0082 -699.3944 0.0000 0.0000 22012.4532 -27108.9639 311.1171 -49121.4171 -26936.4789 312.2555 -198.7720 -180.6050 311259.5516 17.6574 17.2991 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 274.701 271.05 -229.502 271.05 -61.1911 343.707 -229.502 343.707 95.448 GPRESSURE: 48615000 294.931 237.249 -264.562 136.954 -73.0789 216.431 -211.508 352.517 127.707 PRESSAVG: 48615000 -5.22034 -33.0014 40.1987 -33.0014 -67.6454 15.5975 40.1987 15.5975 11.4468 GPRESSAVG: 48615000 -3.22424 -33.469 42.169 -31.0615 -65.9822 15.5581 40.0562 16.8531 10.4939 TIMING: 48615000 CPU: 52064.6, 0.00842303/step Wall: 52064.6, 0.00842303/step, 3.24053 hours remaining, 3881.757812 MB of memory 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 1932.6180 10409.3378 6878.2153 83.2669 -67581.0889 -783.9181 0.0000 0.0000 22041.4247 -27020.1443 311.5266 -49061.5690 -26850.7239 311.1213 102.9859 116.5197 310605.6371 -20.4730 -19.5708 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48615000 PRESSURE: 48615500 -116.352 -319.073 -143.397 -319.073 -214.058 47.32 -143.397 47.32 -768.533 GPRESSURE: 48615500 99.7644 -162.49 16.439 -283.499 -319.203 1.68572 -166.996 281.706 -750.962 PRESSAVG: 48615500 63.4259 -10.9923 20.891 -10.9923 -41.8579 56.338 20.891 56.338 -21.3157 GPRESSAVG: 48615500 66.0036 -10.1114 20.2919 -12.3461 -42.8757 58.1616 20.0114 58.8737 -21.6525 TIMING: 48615500 CPU: 52068.9, 0.00850615/step Wall: 52068.9, 0.00850615/step, 3.27132 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48615500 1843.1934 10396.7692 6791.8682 84.8901 -67829.3490 -672.7120 0.0000 0.0000 21943.2855 -27442.0546 310.1395 -49385.3402 -27271.4818 311.1001 -366.3141 -323.4670 311470.9663 0.0841 0.4918 LDB: ============= START OF LOAD BALANCING ============== 52074.2 LDB: ============== END OF LOAD BALANCING =============== 52074.2 LDB: =============== DONE WITH MIGRATION ================ 52074.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52074.6 LDB: Largest compute 1378 load 0.043739 is 14.6% of average load 0.299843 LDB: Average compute 0.010259 is 3.4% of average load 0.299843 LDB: TIME 52074.6 LOAD: AVG 0.299843 MAX 0.326626 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52074.6 LOAD: AVG 0.299843 MAX 0.326626 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52074.6 LOAD: AVG 0.299843 MAX 0.316112 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52074.6 LDB: =============== DONE WITH MIGRATION ================ 52074.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48616000 -119.716 -96.2273 -281.582 -96.2273 -779.45 325.566 -281.582 325.566 -389.295 GPRESSURE: 48616000 -205.784 -212.211 -313.334 -341.81 -616.201 306.621 -239.998 432.243 -448.663 PRESSAVG: 48616000 -0.46793 91.3843 32.5811 91.3843 -1.49252 -42.3312 32.5811 -42.3312 -0.815749 GPRESSAVG: 48616000 -0.838762 90.1959 32.4773 94.5168 -1.44629 -42.6323 33.3081 -41.1395 0.418112 TIMING: 48616000 CPU: 52073.1, 0.0084843/step Wall: 52073.1, 0.0084843/step, 3.26174 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48616000 1916.3417 10327.6703 6829.5722 92.2134 -67874.1148 -807.8232 0.0000 0.0000 21940.2359 -27575.9046 310.0964 -49516.1404 -27400.6521 309.3499 -429.4872 -423.5496 311302.2927 -0.9254 -0.6223 PRESSURE: 48616500 -51.9474 -214.768 -178.881 -214.768 698.431 66.7021 -178.881 66.7021 739.603 GPRESSURE: 48616500 -4.03862 -176.756 -80.4251 -126.201 798.284 -175.557 -66.0459 159.801 633.995 PRESSAVG: 48616500 42.0793 7.43285 56.2475 7.43285 -36.8218 -54.4599 56.2475 -54.4599 20.6413 GPRESSAVG: 48616500 42.1567 7.58365 58.6117 6.2373 -37.5644 -54.7805 54.15 -56.6395 21.109 TIMING: 48616500 CPU: 52077.3, 0.00840949/step Wall: 52077.3, 0.00840949/step, 3.23181 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48616500 1890.7097 10253.7718 6904.7134 73.2495 -68029.7150 -528.2724 0.0000 0.0000 21888.3829 -27547.1601 309.3636 -49435.5430 -27369.5861 308.9179 462.0287 476.0803 309885.4052 8.6330 8.5671 PRESSURE: 48617000 545.964 -379.679 95.8809 -379.679 -414.398 -269.733 95.8809 -269.733 155.074 GPRESSURE: 48617000 611.232 -345.613 -35.2459 -296.723 -357.849 -173.193 330.946 -181.954 118.246 PRESSAVG: 48617000 1.3151 33.0451 47.4938 33.0451 -18.0481 -90.4687 47.4938 -90.4687 8.40861 GPRESSAVG: 48617000 2.87169 32.9459 44.3938 34.1805 -19.8646 -90.5766 48.707 -90.748 9.91012 TIMING: 48617000 CPU: 52081.6, 0.00849694/step Wall: 52081.6, 0.00849694/step, 3.26424 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48617000 1910.6980 10295.1955 6842.4420 93.0144 -68283.4342 -402.1565 0.0000 0.0000 22044.0714 -27500.1693 311.5640 -49544.2408 -27331.6345 309.4137 95.5469 123.8761 310551.9969 -2.7748 -2.3609 PRESSURE: 48617500 29.5228 150.948 -61.4664 150.948 -306.974 -29.8874 -61.4664 -29.8874 -251.708 GPRESSURE: 48617500 65.1043 186.336 -20.5321 193.729 -193.877 64.5099 22.4776 86.4265 -333.433 PRESSAVG: 48617500 39.1132 -4.981 -14.0586 -4.981 -21.2776 -7.00603 -14.0586 -7.00603 -9.90658 GPRESSAVG: 48617500 37.3532 -4.7044 -11.3223 -5.27717 -20.2319 -6.90678 -15.2788 -6.22061 -9.77277 TIMING: 48617500 CPU: 52085.8, 0.00852926/step Wall: 52085.8, 0.00852926/step, 3.27547 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48617500 1857.5378 10294.8138 6786.9089 88.0116 -67959.7419 -611.1778 0.0000 0.0000 21887.3288 -27656.3189 309.3487 -49543.6477 -27485.6358 309.0820 -176.3863 -154.0686 310930.5248 2.6430 2.4495 LDB: ============= START OF LOAD BALANCING ============== 52087.8 LDB: ============== END OF LOAD BALANCING =============== 52087.8 LDB: =============== DONE WITH MIGRATION ================ 52087.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52088.1 LDB: Largest compute 1378 load 0.040080 is 13.3% of average load 0.301230 LDB: Average compute 0.010258 is 3.4% of average load 0.301230 LDB: TIME 52088.2 LOAD: AVG 0.30123 MAX 0.326629 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52088.2 LOAD: AVG 0.30123 MAX 0.326629 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52088.2 LOAD: AVG 0.30123 MAX 0.317786 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52088.2 LDB: =============== DONE WITH MIGRATION ================ 52088.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48618000 141.049 -68.334 190.275 -68.334 -139.922 -71.0221 190.275 -71.0221 553.992 GPRESSURE: 48618000 184.743 -342.247 239.149 -221.815 62.6542 -194.146 273.846 -19.1069 301.756 PRESSAVG: 48618000 -36.9286 30.6018 -4.76744 30.6018 65.495 -1.65452 -4.76744 -1.65452 -17.0409 GPRESSAVG: 48618000 -38.2175 30.3496 -6.24207 31.5368 65.504 -2.23386 -4.87751 -2.63042 -17.8224 TIMING: 48618000 CPU: 52090.1, 0.00848659/step Wall: 52090.1, 0.00848659/step, 3.25791 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48618000 1917.3124 10475.1340 6788.2481 90.9287 -67832.3346 -553.8855 0.0000 0.0000 21806.3997 -27308.1971 308.2048 -49114.5969 -27143.3080 309.6158 185.0399 183.0509 310221.5493 3.8419 3.1547 PRESSURE: 48618500 -28.0904 266.328 193.88 266.328 382.708 166.589 193.88 166.589 -488.39 GPRESSURE: 48618500 31.7394 297.007 258.523 194.91 349.327 112.258 283.904 -27.2336 -539.788 PRESSAVG: 48618500 -58.5111 -23.3302 18.2249 -23.3302 38.3869 -13.3509 18.2249 -13.3509 -33.3371 GPRESSAVG: 48618500 -58.8518 -24.4503 16.4872 -22.8996 37.5931 -12.4396 20.6165 -15.1412 -35.2627 TIMING: 48618500 CPU: 52094.3, 0.00843892/step Wall: 52094.3, 0.00843892/step, 3.23844 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48618500 1912.3580 10489.2354 6835.5018 83.6787 -68022.9311 -548.9784 0.0000 0.0000 21709.4385 -27541.6971 306.8344 -49251.1356 -27385.5527 310.5180 -44.5907 -52.9071 310027.0766 -17.8204 -18.8405 PRESSURE: 48619000 -413.343 -194.791 103.889 -194.791 -95.9505 -553.965 103.889 -553.965 -68.6279 GPRESSURE: 48619000 -301.528 -107.544 105.586 -145.438 -203.02 -411.154 136.289 -493.604 10.971 PRESSAVG: 48619000 -18.8734 -17.8745 9.3948 -17.8745 40.7151 2.41812 9.3948 2.41812 21.9333 GPRESSAVG: 48619000 -18.4231 -16.6148 9.38259 -18.7441 41.3116 1.80816 5.88778 3.91346 21.0135 TIMING: 48619000 CPU: 52098.5, 0.00843041/step Wall: 52098.5, 0.00843041/step, 3.234 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48619000 1864.2717 10327.1157 6825.9457 78.2761 -67960.9136 -509.1678 0.0000 0.0000 21977.9406 -27396.5316 310.6294 -49374.4722 -27237.5281 309.7484 -192.6404 -164.5258 311457.2952 14.5917 14.6340 LDB: ============= START OF LOAD BALANCING ============== 52101.3 LDB: ============== END OF LOAD BALANCING =============== 52101.3 LDB: =============== DONE WITH MIGRATION ================ 52101.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52101.7 LDB: Largest compute 3236 load 0.041218 is 13.7% of average load 0.300174 LDB: Average compute 0.010223 is 3.4% of average load 0.300174 LDB: TIME 52101.7 LOAD: AVG 0.300174 MAX 0.322206 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52101.7 LOAD: AVG 0.300174 MAX 0.322206 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52101.7 LOAD: AVG 0.300174 MAX 0.316284 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52101.7 LDB: =============== DONE WITH MIGRATION ================ 52101.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48619500 104.829 92.7878 293.15 92.7878 367.618 -28.2108 293.15 -28.2108 -203.8 GPRESSURE: 48619500 243.565 164.491 250.176 188.883 495.088 -115.434 241.879 137.465 -410.176 PRESSAVG: 48619500 12.2559 29.0452 73.8872 29.0452 -37.6901 -49.5177 73.8872 -49.5177 -22.98 GPRESSAVG: 48619500 12.356 28.7825 72.2199 28.8192 -39.4041 -50.5785 73.5188 -51.8166 -23.0904 TIMING: 48619500 CPU: 52102.7, 0.00842723/step Wall: 52102.7, 0.00842723/step, 3.23161 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48619500 1873.0773 10335.8834 6848.0475 82.4621 -67801.6026 -567.7727 0.0000 0.0000 21836.1091 -27393.7961 308.6248 -49229.9051 -27231.9796 310.0535 89.5489 109.4926 310870.0256 -16.1380 -16.7129 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 320.569 168.565 103.412 168.565 0.714792 -240.326 103.412 -240.326 237.73 GPRESSURE: 48620000 312.6 11.9001 85.8925 240.646 -26.8581 -238.756 -153.455 -146.276 317.201 PRESSAVG: 48620000 80.7061 26.6896 95.1074 26.6896 -71.1047 -12.226 95.1074 -12.226 -26.23 GPRESSAVG: 48620000 81.1487 26.6646 95.4387 25.5815 -70.0853 -12.1666 94.4171 -10.3937 -26.8816 TIMING: 48620000 CPU: 52107, 0.00850104/step Wall: 52107, 0.00850104/step, 3.25873 hours remaining, 3881.757812 MB of memory 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 1894.7719 10361.2848 6838.5147 74.2264 -67594.1338 -624.4918 0.0000 0.0000 21934.2401 -27115.5877 310.0117 -49049.8278 -26939.6808 309.4496 186.3379 200.9807 311007.5059 -5.5429 -5.2727 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48620000 PRESSURE: 48620500 360.208 -90.7355 115.723 -90.7355 543.539 -169.049 115.723 -169.049 -6.34413 GPRESSURE: 48620500 227.832 -65.4512 211.715 -135.024 669.67 -185.123 93.3477 -306.486 72.2919 PRESSAVG: 48620500 45.9502 -13.326 63.3052 -13.326 9.07438 -3.1575 63.3052 -3.1575 20.0245 GPRESSAVG: 48620500 44.1482 -13.4326 62.4239 -15.8435 9.7596 -2.87258 64.7151 -1.03356 19.5178 TIMING: 48620500 CPU: 52111.3, 0.0085483/step Wall: 52111.3, 0.0085483/step, 3.27566 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48620500 1904.9864 10405.5778 6799.7418 73.1578 -67833.1337 -436.2952 0.0000 0.0000 22129.8881 -26956.0770 312.7769 -49085.9650 -26782.9107 311.8904 299.1341 323.2647 311505.2405 25.0164 24.4752 LDB: ============= START OF LOAD BALANCING ============== 52114.9 LDB: ============== END OF LOAD BALANCING =============== 52114.9 LDB: =============== DONE WITH MIGRATION ================ 52114.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52115.3 LDB: Largest compute 3192 load 0.041728 is 13.9% of average load 0.301270 LDB: Average compute 0.010249 is 3.4% of average load 0.301270 LDB: TIME 52115.3 LOAD: AVG 0.30127 MAX 0.330705 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52115.3 LOAD: AVG 0.30127 MAX 0.330705 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52115.3 LOAD: AVG 0.30127 MAX 0.317575 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52115.3 LDB: =============== DONE WITH MIGRATION ================ 52115.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48621000 -86.4614 331.936 153.493 331.936 -60.1807 -206.955 153.493 -206.955 -225.127 GPRESSURE: 48621000 -238.218 330.062 250.875 482.159 35.2464 -244.412 29.9605 -135.263 -160.521 PRESSAVG: 48621000 3.14256 -24.7362 32.5259 -24.7362 79.101 -20.6312 32.5259 -20.6312 7.43665 GPRESSAVG: 48621000 3.54456 -26.4202 32.5265 -22.7522 77.0301 -22.066 32.3068 -19.3099 7.76121 TIMING: 48621000 CPU: 52115.5, 0.00847274/step Wall: 52115.5, 0.00847274/step, 3.24553 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48621000 1902.3869 10363.5539 6904.3720 84.1586 -67910.4932 -614.4017 0.0000 0.0000 22146.2928 -27124.1307 313.0088 -49270.4234 -26948.6382 312.4246 -123.9232 -121.1642 310465.5852 29.8934 29.4453 PRESSURE: 48621500 -155.655 546.18 54.0849 546.18 518.546 153.332 54.0849 153.332 10.0155 GPRESSURE: 48621500 -107.832 505.35 146.183 626.896 619.135 -14.7379 182.269 -142.218 -104.981 PRESSAVG: 48621500 16.111 21.7141 55.0106 21.7141 -27.0964 24.9282 55.0106 24.9282 -16.7353 GPRESSAVG: 48621500 16.6735 20.395 52.9833 22.1542 -27.631 24.8831 55.5209 24.1258 -17.8147 TIMING: 48621500 CPU: 52119.7, 0.00848289/step Wall: 52119.7, 0.00848289/step, 3.24824 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48621500 1845.3155 10332.7707 6844.4693 94.4708 -67937.2626 -519.8124 0.0000 0.0000 22168.5796 -27171.4691 313.3238 -49340.0487 -26987.3070 310.6777 124.3024 135.4407 310719.5264 -9.2402 -9.5908 PRESSURE: 48622000 -415.027 -382.264 -19.3075 -382.264 -112.199 8.33142 -19.3075 8.33142 261.131 GPRESSURE: 48622000 -252.49 -305.437 -42.4322 -387.806 -109.993 223.859 -15.8098 -209.34 164.374 PRESSAVG: 48622000 9.89605 -28.4189 26.7334 -28.4189 3.23556 -17.8778 26.7334 -17.8778 -15.9248 GPRESSAVG: 48622000 9.40542 -28.0214 26.7373 -29.2233 3.50957 -18.3435 26.7232 -18.231 -16.5948 TIMING: 48622000 CPU: 52124, 0.00844319/step Wall: 52124, 0.00844319/step, 3.23187 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48622000 1850.3067 10435.9295 6853.5351 84.0615 -68125.2603 -373.4225 0.0000 0.0000 22024.3618 -27250.4883 311.2855 -49274.8501 -27081.0716 310.2253 -88.6986 -66.0363 310821.9648 -0.9311 -1.2266 LDB: ============= START OF LOAD BALANCING ============== 52128.5 LDB: ============== END OF LOAD BALANCING =============== 52128.5 LDB: =============== DONE WITH MIGRATION ================ 52128.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52128.8 LDB: Largest compute 1136 load 0.040255 is 13.4% of average load 0.300531 LDB: Average compute 0.010239 is 3.4% of average load 0.300531 LDB: TIME 52128.8 LOAD: AVG 0.300531 MAX 0.325779 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52128.8 LOAD: AVG 0.300531 MAX 0.325779 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52128.8 LOAD: AVG 0.300531 MAX 0.316874 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52128.8 LDB: =============== DONE WITH MIGRATION ================ 52128.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48622500 -646.871 160.822 -131.122 160.822 -24.0692 116.486 -131.122 116.486 244.903 GPRESSURE: 48622500 -459.914 392.928 -119.701 163.97 -81.3644 -14.4476 153.26 -29.0047 91.5146 PRESSAVG: 48622500 17.0673 -23.8647 -5.72055 -23.8647 -5.51625 -71.7578 -5.72055 -71.7578 9.30897 GPRESSAVG: 48622500 16.9726 -23.486 -6.87822 -22.7699 -4.81528 -72.563 -4.15332 -72.5341 9.49332 TIMING: 48622500 CPU: 52128.2, 0.00849253/step Wall: 52128.2, 0.00849253/step, 3.24957 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48622500 1928.5306 10362.9488 6866.2220 63.7513 -67802.0475 -604.6043 0.0000 0.0000 22038.4785 -27146.7205 311.4850 -49185.1990 -26974.0825 311.9074 -142.0124 -149.9214 309782.3125 6.9533 7.2169 PRESSURE: 48623000 -331.378 340.512 237.481 340.512 336.448 308.362 237.481 308.362 -509.815 GPRESSURE: 48623000 -348.52 299.097 246.798 202.285 421.82 291.842 188.104 243.078 -520.518 PRESSAVG: 48623000 -76.5574 1.36559 43.1448 1.36559 7.28051 -34.3744 43.1448 -34.3744 -21.3577 GPRESSAVG: 48623000 -76.7952 1.91077 44.1889 2.01301 9.03906 -31.9572 41.6156 -32.1012 -19.5109 TIMING: 48623000 CPU: 52132.4, 0.00847607/step Wall: 52132.4, 0.00847607/step, 3.2421 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48623000 1898.8620 10208.5771 6826.9944 75.1705 -67556.2945 -672.3897 0.0000 0.0000 22012.2211 -27206.8592 311.1139 -49219.0803 -27041.6196 310.5424 -168.2482 -149.0731 310972.4030 -30.2115 -29.0890 PRESSURE: 48623500 695.014 -71.1563 63.9122 -71.1563 795.233 250.592 63.9122 250.592 24.4023 GPRESSURE: 48623500 607.233 -126.617 -180.753 45.3113 809.837 183.407 53.0327 412.007 182.698 PRESSAVG: 48623500 -65.7064 -20.6642 14.908 -20.6642 46.2038 26.2238 14.908 26.2238 17.2345 GPRESSAVG: 48623500 -67.2847 -19.8547 14.4877 -20.4984 46.252 25.4097 13.4546 27.8941 17.5216 TIMING: 48623500 CPU: 52136.7, 0.0084954/step Wall: 52136.7, 0.0084954/step, 3.24831 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48623500 1820.2882 10328.5438 6877.0721 90.5921 -67816.9854 -580.3862 0.0000 0.0000 21956.0620 -27324.8135 310.3201 -49280.8755 -27154.2725 310.7359 504.8833 533.2558 309724.3110 -0.7560 -1.1704 LDB: ============= START OF LOAD BALANCING ============== 52142 LDB: ============== END OF LOAD BALANCING =============== 52142 LDB: =============== DONE WITH MIGRATION ================ 52142 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52142.4 LDB: Largest compute 1378 load 0.043001 is 14.2% of average load 0.302684 LDB: Average compute 0.010298 is 3.4% of average load 0.302684 LDB: TIME 52142.4 LOAD: AVG 0.302684 MAX 0.326751 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52142.4 LOAD: AVG 0.302684 MAX 0.326751 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52142.4 LOAD: AVG 0.302684 MAX 0.319143 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52142.4 LDB: =============== DONE WITH MIGRATION ================ 52142.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48624000 687.014 -64.6061 -226.108 -64.6061 -56.7601 115.24 -226.108 115.24 892.315 GPRESSURE: 48624000 690.146 -27.9939 -209.707 -27.7922 -30.2177 239.396 -154.574 134.036 925.445 PRESSAVG: 48624000 39.5814 36.875 81.0759 36.875 -27.4618 20.1232 81.0759 20.1232 7.33937 GPRESSAVG: 48624000 38.9945 37.3433 80.7673 37.0064 -27.5037 21.5998 81.4753 16.4401 7.40369 TIMING: 48624000 CPU: 52140.9, 0.00847748/step Wall: 52140.9, 0.00847748/step, 3.24028 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48624000 1840.7235 10281.4718 6862.3609 86.8002 -68005.0179 -478.2181 0.0000 0.0000 22030.9980 -27380.8816 311.3793 -49411.8796 -27199.4466 310.0409 507.5227 528.4580 310209.5398 6.4863 6.2982 PRESSURE: 48624500 -189.796 -319.176 63.343 -319.176 63.7577 228.637 63.343 228.637 -29.2891 GPRESSURE: 48624500 -180.558 -21.7689 -22.0368 -188.825 88.9415 87.1357 -38.9981 139.074 -10.354 PRESSAVG: 48624500 -20.1638 -19.0855 40.7786 -19.0855 -43.5476 -3.438 40.7786 -3.438 9.44679 GPRESSAVG: 48624500 -22.2411 -19.9124 40.0974 -18.7458 -43.8803 -4.3639 39.0253 -0.285428 11.0078 TIMING: 48624500 CPU: 52145.2, 0.00852815/step Wall: 52145.2, 0.00852815/step, 3.25846 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48624500 1825.4859 10283.3813 6915.4431 85.6788 -68257.3019 -437.1224 0.0000 0.0000 22105.4591 -27478.9761 312.4317 -49584.4352 -27307.7274 309.3086 -51.7757 -33.9902 311799.4819 -18.0882 -18.3712 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 -52.5507 30.7322 314.731 30.7322 183.968 378.417 314.731 378.417 -326.534 GPRESSURE: 48625000 -115.159 5.7187 139.566 65.0165 120.404 262.912 304.073 315.613 -158.465 PRESSAVG: 48625000 63.5443 57.1858 -13.3613 57.1858 -86.0793 68.909 -13.3613 68.909 10.6584 GPRESSAVG: 48625000 62.9119 58.9768 -12.6291 56.675 -84.9003 67.1206 -12.9936 68.9564 10.3447 TIMING: 48625000 CPU: 52149.5, 0.0085784/step Wall: 52149.5, 0.0085784/step, 3.27647 hours remaining, 3881.757812 MB of memory 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 1876.9625 10374.1528 6821.3082 90.6855 -67898.6651 -444.0963 0.0000 0.0000 21834.5122 -27345.1403 308.6022 -49179.6524 -27181.7455 309.4948 -65.0390 -51.0734 311581.5960 -3.9589 -3.8812 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48625000 PRESSURE: 48625500 76.7476 -209.921 91.1703 -209.921 399.33 -415.517 91.1703 -415.517 -533.116 GPRESSURE: 48625500 55.447 -38.347 145.379 -127.352 246.553 -436.977 -1.95488 -344.078 -377.657 PRESSAVG: 48625500 -5.37856 -0.540866 75.5434 -0.540866 32.4509 -19.4564 75.5434 -19.4564 -18.3599 GPRESSAVG: 48625500 -4.67614 -1.2368 75.1846 0.659747 32.8664 -19.9151 74.3206 -20.2256 -18.1316 TIMING: 48625500 CPU: 52153.7, 0.0085068/step Wall: 52153.7, 0.0085068/step, 3.24795 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48625500 1881.4709 10303.5276 6808.3751 82.4756 -67857.2911 -644.3069 0.0000 0.0000 21844.0376 -27581.7111 308.7368 -49425.7488 -27420.1372 309.8892 -19.0129 -25.2190 310920.7793 2.9042 3.3529 LDB: ============= START OF LOAD BALANCING ============== 52155.7 LDB: ============== END OF LOAD BALANCING =============== 52155.7 LDB: =============== DONE WITH MIGRATION ================ 52155.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52156 LDB: Largest compute 1260 load 0.043063 is 14.3% of average load 0.302002 LDB: Average compute 0.010265 is 3.4% of average load 0.302002 LDB: TIME 52156 LOAD: AVG 0.302002 MAX 0.32804 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52156 LOAD: AVG 0.302002 MAX 0.32804 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52156.1 LOAD: AVG 0.302002 MAX 0.318547 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52156.1 LDB: =============== DONE WITH MIGRATION ================ 52156.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48626000 -99.4677 -60.4454 -503.833 -60.4454 128.791 -133.142 -503.833 -133.142 -68.4229 GPRESSURE: 48626000 -1.22269 -109.52 -325.254 -148.913 123.855 -206.393 -312.231 -246.337 -33.6003 PRESSAVG: 48626000 -58.6998 3.6543 -6.50229 3.6543 77.6577 -47.288 -6.50229 -47.288 -4.71998 GPRESSAVG: 48626000 -59.7495 4.36897 -6.36172 6.47032 77.5177 -47.3909 -4.7933 -47.7887 -3.89755 TIMING: 48626000 CPU: 52158, 0.0084922/step Wall: 52158, 0.0084922/step, 3.24119 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48626000 1938.4220 10431.5763 6855.6841 95.5049 -68148.1463 -438.3685 0.0000 0.0000 21814.5996 -27450.7278 308.3207 -49265.3274 -27288.7071 309.8034 -13.0332 29.6774 309291.7308 4.7460 4.6236 PRESSURE: 48626500 530.073 219.791 -141.763 219.791 -339.526 -143.66 -141.763 -143.66 161.585 GPRESSURE: 48626500 538.119 12.6255 -133.325 178.671 -307.983 -252.61 50.0592 -58.1296 124.052 PRESSAVG: 48626500 -106.574 6.91763 -4.98435 6.91763 65.924 -30.7101 -4.98435 -30.7101 29.8457 GPRESSAVG: 48626500 -104.878 7.18421 -5.22571 5.35456 66.1682 -31.6271 -4.45084 -30.4869 29.0928 TIMING: 48626500 CPU: 52162.2, 0.0084883/step Wall: 52162.2, 0.0084883/step, 3.23852 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48626500 1855.9842 10400.3722 6831.2614 83.4535 -67777.1571 -627.8320 0.0000 0.0000 21970.8509 -27263.0669 310.5291 -49233.9178 -27103.3400 310.0794 117.3770 118.0629 311075.7753 -3.6015 -3.2058 PRESSURE: 48627000 -711.29 -171.395 103.406 -171.395 -235.84 -16.3738 103.406 -16.3738 -269.334 GPRESSURE: 48627000 -643.584 -249.001 329.727 -74.7577 -292.686 69.0056 167.03 138.111 -232.629 PRESSAVG: 48627000 -62.3646 35.2105 -34.6596 35.2105 31.4295 -9.05339 -34.6596 -9.05339 -11.8067 GPRESSAVG: 48627000 -62.0856 32.8447 -33.1147 36.5523 33.213 -10.739 -35.9896 -9.91682 -11.4393 TIMING: 48627000 CPU: 52166.5, 0.00852409/step Wall: 52166.5, 0.00852409/step, 3.25099 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48627000 1897.2750 10380.9995 6880.4328 88.9896 -67946.9854 -500.3362 0.0000 0.0000 21818.7853 -27380.8394 308.3799 -49199.6247 -27206.8444 310.3309 -405.4878 -389.6331 311318.2761 -14.2473 -13.4373 LDB: ============= START OF LOAD BALANCING ============== 52169.3 LDB: ============== END OF LOAD BALANCING =============== 52169.3 LDB: =============== DONE WITH MIGRATION ================ 52169.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52169.6 LDB: Largest compute 130 load 0.041909 is 13.9% of average load 0.300432 LDB: Average compute 0.010267 is 3.4% of average load 0.300432 LDB: TIME 52169.6 LOAD: AVG 0.300432 MAX 0.326632 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52169.6 LOAD: AVG 0.300432 MAX 0.326632 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52169.7 LOAD: AVG 0.300432 MAX 0.316671 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52169.7 LDB: =============== DONE WITH MIGRATION ================ 52169.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48627500 -35.2218 151.763 127.542 151.763 276.478 266.568 127.542 266.568 369.167 GPRESSURE: 48627500 54.4947 282.479 164.542 127.441 345.14 220.755 58.2226 366.905 299.78 PRESSAVG: 48627500 -110.765 -19.5959 -31.1875 -19.5959 59.3419 -4.14372 -31.1875 -4.14372 -8.04791 GPRESSAVG: 48627500 -108.966 -18.4186 -32.7917 -19.6507 59.3535 -1.92651 -31.4269 -3.62955 -10.4885 TIMING: 48627500 CPU: 52170.7, 0.00853274/step Wall: 52170.7, 0.00853274/step, 3.25311 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48627500 1894.8510 10345.7397 6817.8835 86.5394 -67898.0946 -538.8062 0.0000 0.0000 22032.6245 -27259.2627 311.4022 -49291.8872 -27086.2297 309.7606 203.4742 233.1382 310456.5619 -19.8235 -20.0337 PRESSURE: 48628000 138.751 -262.208 19.366 -262.208 -73.0152 85.5022 19.366 85.5022 53.3492 GPRESSURE: 48628000 111.924 -244.478 135.392 -310.197 -115.814 -4.47828 -172.699 202.514 209.189 PRESSAVG: 48628000 -31.3915 25.9626 14.0474 25.9626 30.6553 -7.52664 14.0474 -7.52664 0.566976 GPRESSAVG: 48628000 -32.0452 26.4955 13.717 24.7382 30.2156 -6.91073 16.4399 -7.50838 0.927047 TIMING: 48628000 CPU: 52175, 0.00856825/step Wall: 52175, 0.00856825/step, 3.26546 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48628000 1899.9353 10347.4071 6840.4165 82.9546 -67918.6235 -590.0803 0.0000 0.0000 21861.6633 -27476.3270 308.9859 -49337.9903 -27310.3071 310.1797 39.6951 68.4326 310342.2671 -0.0564 -0.3008 PRESSURE: 48628500 -378.735 -199.501 -311.55 -199.501 -54.2591 222.698 -311.55 222.698 -169.642 GPRESSURE: 48628500 -339.781 -236.39 -417.803 -80.5421 -19.5264 145.822 -323.222 174.702 -223.917 PRESSAVG: 48628500 -32.9014 43.4033 -33.3966 43.4033 38.9158 -21.5515 -33.3966 -21.5515 55.6098 GPRESSAVG: 48628500 -32.4898 42.5422 -32.0954 44.5001 38.2404 -22.3762 -33.4556 -20.0504 56.0942 TIMING: 48628500 CPU: 52179.3, 0.00850485/step Wall: 52179.3, 0.00850485/step, 3.24011 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48628500 1908.7844 10519.9793 6849.7376 92.8462 -67708.1700 -762.9648 0.0000 0.0000 21828.4291 -27271.3582 308.5162 -49099.7874 -27107.7900 309.6613 -200.8789 -194.4082 311349.0016 20.5414 20.6149 LDB: ============= START OF LOAD BALANCING ============== 52182.9 LDB: ============== END OF LOAD BALANCING =============== 52182.9 LDB: =============== DONE WITH MIGRATION ================ 52183 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52183.3 LDB: Largest compute 1532 load 0.040996 is 13.6% of average load 0.302260 LDB: Average compute 0.010247 is 3.4% of average load 0.302260 LDB: TIME 52183.3 LOAD: AVG 0.30226 MAX 0.325781 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52183.3 LOAD: AVG 0.30226 MAX 0.325781 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52183.3 LOAD: AVG 0.30226 MAX 0.318642 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52183.3 LDB: =============== DONE WITH MIGRATION ================ 52183.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48629000 -141.289 147.99 18.2592 147.99 -393.069 -29.2661 18.2592 -29.2661 -301.048 GPRESSURE: 48629000 -287.458 5.63945 -148.46 218.569 -493.304 -42.6988 260.476 -132.495 -76.3564 PRESSAVG: 48629000 38.3328 39.5815 16.5697 39.5815 -11.2473 -58.1962 16.5697 -58.1962 -32.6562 GPRESSAVG: 48629000 36.3883 39.3893 16.8077 38.8107 -9.52361 -60.0539 17.8861 -58.4348 -33.6797 TIMING: 48629000 CPU: 52183.5, 0.00848899/step Wall: 52183.5, 0.00848899/step, 3.23289 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48629000 1920.5037 10294.2204 6900.8045 81.7540 -67743.4167 -578.8717 0.0000 0.0000 21907.5899 -27217.4159 309.6350 -49125.0058 -27046.6369 309.9170 -278.4684 -285.7063 311954.0904 -1.8569 -2.2717 PRESSURE: 48629500 -548.833 17.1351 -293.544 17.1351 358.084 24.1658 -293.544 24.1658 87.0378 GPRESSURE: 48629500 -310.535 -272.269 -271.022 9.74532 333.823 -74.1193 118.04 220.936 2.08693 PRESSAVG: 48629500 -95.7169 34.0352 32.0169 34.0352 26.1303 37.7017 32.0169 37.7017 31.7477 GPRESSAVG: 48629500 -94.4538 33.6567 30.8439 34.8501 27.5915 37.1034 30.4422 33.0539 31.1161 TIMING: 48629500 CPU: 52187.8, 0.00846983/step Wall: 52187.8, 0.00846983/step, 3.22442 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48629500 1850.6069 10213.7765 6856.6554 84.2412 -67723.8781 -471.8033 0.0000 0.0000 21921.6029 -27268.7986 309.8331 -49190.4014 -27090.6046 310.9254 -34.5705 8.4584 311770.8662 -12.6130 -11.9154 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 -582.282 -251.397 -61.6343 -251.397 -565.137 -4.37068 -61.6343 -4.37068 -418.975 GPRESSURE: 48630000 -609.216 -351.467 -130.039 11.4748 -427.66 -53.4158 -12.2415 6.43209 -439.234 PRESSAVG: 48630000 -77.5564 -4.84502 16.7098 -4.84502 -25.5344 8.48763 16.7098 8.48763 21.8062 GPRESSAVG: 48630000 -76.6964 -3.98501 16.6739 -4.95643 -26.4144 9.26992 18.5421 9.3767 21.332 TIMING: 48630000 CPU: 52192.1, 0.00863593/step Wall: 52192.1, 0.00863593/step, 3.28645 hours remaining, 3881.757812 MB of memory 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 1851.9280 10298.5697 6781.1397 82.3087 -67677.8894 -587.9090 0.0000 0.0000 21829.9088 -27421.9435 308.5371 -49251.8523 -27251.1530 309.8873 -522.1313 -492.0370 312353.0304 -27.0949 -27.2596 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48630000 LDB: ============= START OF LOAD BALANCING ============== 52196.6 LDB: ============== END OF LOAD BALANCING =============== 52196.6 LDB: =============== DONE WITH MIGRATION ================ 52196.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52197 LDB: Largest compute 145 load 0.040360 is 13.4% of average load 0.300276 LDB: Average compute 0.010233 is 3.4% of average load 0.300276 LDB: TIME 52197 LOAD: AVG 0.300276 MAX 0.326802 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52197 LOAD: AVG 0.300276 MAX 0.326802 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52197 LOAD: AVG 0.300276 MAX 0.316758 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52197 LDB: =============== DONE WITH MIGRATION ================ 52197 Info: useSync: 1 useProxySync: 0 PRESSURE: 48630500 704.512 10.5764 -146.728 10.5764 398.667 -107.451 -146.728 -107.451 233.568 GPRESSURE: 48630500 628.066 59.9489 47.7626 -74.7441 390.335 -344.545 -154.717 80.4975 276.775 PRESSAVG: 48630500 18.7989 10.9193 3.60736 10.9193 -66.088 6.09652 3.60736 6.09652 -28.7673 GPRESSAVG: 48630500 17.357 9.62053 5.5838 9.80473 -66.7199 7.25965 0.637661 6.8391 -29.6776 TIMING: 48630500 CPU: 52196.4, 0.00853609/step Wall: 52196.4, 0.00853609/step, 3.24727 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48630500 1839.3730 10346.9605 6880.3225 87.4723 -67786.8554 -543.0882 0.0000 0.0000 22083.8769 -27091.9383 312.1266 -49175.8152 -26913.8779 309.9055 445.5825 431.7253 311208.4363 -25.3522 -26.3468 PRESSURE: 48631000 -823.216 29.7577 122.145 29.7577 93.8981 187.662 122.145 187.662 295.975 GPRESSURE: 48631000 -664.575 48.3489 -163.986 28.0027 70.6668 215.222 190.06 26.8692 208.22 PRESSAVG: 48631000 -33.9385 56.1526 -38.3031 56.1526 11.7265 0.659343 -38.3031 0.659343 -1.87747 GPRESSAVG: 48631000 -32.756 55.3026 -39.071 58.3019 11.7133 -0.123526 -38.5954 2.2956 -3.19116 TIMING: 48631000 CPU: 52200.6, 0.00839905/step Wall: 52200.6, 0.00839905/step, 3.19397 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48631000 1904.0174 10243.5712 6852.6885 87.3042 -67564.7896 -506.5270 0.0000 0.0000 21874.4498 -27109.2855 309.1666 -48983.7353 -26944.8845 310.7111 -144.4475 -128.5626 311647.0964 -8.0298 -8.0779 PRESSURE: 48631500 99.0961 -334.349 -100.88 -334.349 88.3631 350.901 -100.88 350.901 85.5985 GPRESSURE: 48631500 -79.4012 -226.147 -55.6553 -251.496 195.874 560.529 -99.0328 418.055 190.789 PRESSAVG: 48631500 -22.1589 48.6502 -28.2116 48.6502 60.4648 1.08725 -28.2116 1.08725 2.0869 GPRESSAVG: 48631500 -21.7966 48.9107 -29.0797 49.7026 60.3525 3.70338 -27.5133 0.918977 1.81367 TIMING: 48631500 CPU: 52204.8, 0.00841311/step Wall: 52204.8, 0.00841311/step, 3.19815 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48631500 1945.7117 10333.2379 6838.7168 78.1457 -67685.2781 -552.8203 0.0000 0.0000 21854.4496 -27187.8367 308.8840 -49042.2863 -27025.1040 310.0235 91.0192 102.4207 311278.5923 13.4643 13.4565 LDB: ============= START OF LOAD BALANCING ============== 52210.1 LDB: ============== END OF LOAD BALANCING =============== 52210.1 LDB: =============== DONE WITH MIGRATION ================ 52210.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52210.4 LDB: Largest compute 3191 load 0.040416 is 13.4% of average load 0.301114 LDB: Average compute 0.010257 is 3.4% of average load 0.301114 LDB: TIME 52210.4 LOAD: AVG 0.301114 MAX 0.323233 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52210.4 LOAD: AVG 0.301114 MAX 0.323233 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52210.4 LOAD: AVG 0.301114 MAX 0.317643 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52210.5 LDB: =============== DONE WITH MIGRATION ================ 52210.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48632000 -804.42 -259.307 -462.688 -259.307 -600.629 57.9439 -462.688 57.9439 -87.4256 GPRESSURE: 48632000 -737.212 -77.042 -391.994 -171.557 -569.264 45.1981 -318.44 82.1667 -27.1522 PRESSAVG: 48632000 41.6271 45.2252 -0.652237 45.2252 -36.2295 -35.6567 -0.652237 -35.6567 12.3134 GPRESSAVG: 48632000 42.7162 44.3597 0.784518 43.8135 -37.2832 -34.9576 0.274386 -35.549 13.1113 TIMING: 48632000 CPU: 52209, 0.00846493/step Wall: 52209, 0.00846493/step, 3.21667 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48632000 1895.2808 10250.5272 6855.4800 73.6366 -67665.7125 -688.9849 0.0000 0.0000 21971.6161 -27308.1567 310.5400 -49279.7728 -27133.0333 310.3500 -497.4917 -444.5427 310506.1777 5.9037 6.1814 PRESSURE: 48632500 -645.984 64.6487 111.482 64.6487 -363.048 140.136 111.482 140.136 -139.42 GPRESSURE: 48632500 -639.219 -163.607 308.23 166.125 -329.178 38.9108 8.0357 43.8726 -119.212 PRESSAVG: 48632500 -43.2651 -4.84125 -93.3421 -4.84125 1.01758 -17.7642 -93.3421 -17.7642 3.68383 GPRESSAVG: 48632500 -44.8867 -4.49423 -94.0746 -2.52901 1.68824 -18.1625 -94.015 -17.1024 3.87442 TIMING: 48632500 CPU: 52213.2, 0.00848881/step Wall: 52213.2, 0.00848881/step, 3.22457 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48632500 1858.1788 10368.8167 6883.7448 76.6169 -67689.5888 -555.0756 0.0000 0.0000 21950.1463 -27107.1610 310.2365 -49057.3073 -26924.9885 310.2448 -382.8172 -362.5366 311735.5353 -12.8546 -13.1080 PRESSURE: 48633000 84.9622 87.6933 -155.931 87.6933 -449.752 300.739 -155.931 300.739 -156.595 GPRESSURE: 48633000 153.236 -113.939 -31.9442 53.6749 -380.547 367.021 -323.861 267.767 -263.372 PRESSAVG: 48633000 -27.7996 18.7392 -31.5937 18.7392 49.7723 23.6438 -31.5937 23.6438 27.5793 GPRESSAVG: 48633000 -27.6413 18.1305 -31.0312 19.2254 49.1146 23.8838 -33.3423 25.3791 26.2614 TIMING: 48633000 CPU: 52217.5, 0.00844573/step Wall: 52217.5, 0.00844573/step, 3.20703 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48633000 1876.6360 10548.0442 6845.7047 87.7585 -67704.0839 -466.7367 0.0000 0.0000 21868.2546 -26944.4225 309.0791 -48812.6772 -26776.2320 310.9053 -173.7948 -163.5611 312377.2760 16.5173 15.9116 PRESSURE: 48633500 -184.632 110.961 -111.879 110.961 105.939 135.053 -111.879 135.053 -36.8492 GPRESSURE: 48633500 -124.139 115.348 -216.31 48.2714 0.551573 42.1784 18.3883 73.0015 95.3471 PRESSAVG: 48633500 -5.90133 -18.6469 -23.5366 -18.6469 5.79564 4.51172 -23.5366 4.51172 -17.7917 GPRESSAVG: 48633500 -5.90013 -18.8423 -24.4179 -18.9122 5.69318 5.03821 -23.8084 3.2608 -16.9056 TIMING: 48633500 CPU: 52221.7, 0.00843101/step Wall: 52221.7, 0.00843101/step, 3.20027 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48633500 1914.0711 10347.8836 6865.0465 90.1332 -67670.2277 -570.0518 0.0000 0.0000 21947.7768 -27075.3684 310.2030 -49023.1453 -26896.3461 311.8225 -38.5142 -9.4134 311442.5128 -5.9658 -5.7042 LDB: ============= START OF LOAD BALANCING ============== 52223.6 LDB: ============== END OF LOAD BALANCING =============== 52223.6 LDB: =============== DONE WITH MIGRATION ================ 52223.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52224 LDB: Largest compute 3236 load 0.041918 is 13.9% of average load 0.300684 LDB: Average compute 0.010238 is 3.4% of average load 0.300684 LDB: TIME 52224 LOAD: AVG 0.300684 MAX 0.321801 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52224 LOAD: AVG 0.300684 MAX 0.321801 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52224 LOAD: AVG 0.300684 MAX 0.316876 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52224 LDB: =============== DONE WITH MIGRATION ================ 52224 Info: useSync: 1 useProxySync: 0 PRESSURE: 48634000 130.619 -323.271 -303.561 -323.271 -114.674 -120.116 -303.561 -120.116 13.2048 GPRESSURE: 48634000 187.875 -109.357 -380.585 -147.986 -53.3927 -12.5367 -263.965 -31.9735 -90.4414 PRESSAVG: 48634000 -53.8845 31.414 -20.563 31.414 24.8678 -8.73498 -20.563 -8.73498 -2.41093 GPRESSAVG: 48634000 -54.6362 31.6925 -19.6069 28.5932 25.025 -7.63848 -19.8583 -7.9577 -1.58344 TIMING: 48634000 CPU: 52225.9, 0.00846404/step Wall: 52225.9, 0.00846404/step, 3.21163 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48634000 1858.8219 10458.6926 6770.1745 80.4598 -67810.8621 -598.3640 0.0000 0.0000 22038.9051 -27202.1722 311.4910 -49241.0773 -27023.8355 310.9115 9.7168 14.6802 310259.5457 -10.4759 -10.3982 PRESSURE: 48634500 15.3164 160.325 -28.0225 160.325 317.824 -264.52 -28.0225 -264.52 612.267 GPRESSURE: 48634500 120.806 148.651 -210.424 270.204 410.76 -257.257 -72.9196 -221.563 487.911 PRESSAVG: 48634500 32.3614 96.0872 -112.691 96.0872 -35.3716 -46.6577 -112.691 -46.6577 -5.71371 GPRESSAVG: 48634500 32.8112 97.1396 -111.269 96.6586 -34.6846 -44.1283 -112.109 -47.2968 -5.66777 TIMING: 48634500 CPU: 52230.1, 0.00844143/step Wall: 52230.1, 0.00844143/step, 3.20188 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48634500 1818.0179 10240.0751 6923.6231 79.4917 -67731.7900 -508.9992 0.0000 0.0000 22094.6378 -27084.9436 312.2787 -49179.5814 -26908.5269 311.3710 315.1360 339.8255 310661.0966 -2.9080 -2.5137 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 -669.389 -261.119 45.7943 -261.119 -142.731 -85.7177 45.7943 -85.7177 -345.974 GPRESSURE: 48635000 -565.706 -284.292 174.34 29.7422 -131.996 140.792 70.7895 -174.325 -435.357 PRESSAVG: 48635000 -29.4655 25.3561 -120.35 25.3561 49.2931 16.0187 -120.35 16.0187 -12.2731 GPRESSAVG: 48635000 -29.456 26.2701 -118.569 22.6064 49.4384 15.1277 -120.932 16.6398 -10.5406 TIMING: 48635000 CPU: 52234.4, 0.00847167/step Wall: 52234.4, 0.00847167/step, 3.21217 hours remaining, 3881.757812 MB of memory 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 1872.5304 10306.5257 6809.1155 85.2846 -67936.6271 -542.9474 0.0000 0.0000 21901.8126 -27504.3057 309.5534 -49406.1184 -27324.5004 310.1692 -386.0313 -377.6863 312426.2812 2.5182 3.1473 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48635000 LDB: ============= START OF LOAD BALANCING ============== 52237.2 LDB: ============== END OF LOAD BALANCING =============== 52237.2 LDB: =============== DONE WITH MIGRATION ================ 52237.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52237.5 LDB: Largest compute 3237 load 0.040699 is 13.5% of average load 0.300920 LDB: Average compute 0.010229 is 3.4% of average load 0.300920 LDB: TIME 52237.5 LOAD: AVG 0.30092 MAX 0.326104 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52237.5 LOAD: AVG 0.30092 MAX 0.326104 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52237.5 LOAD: AVG 0.30092 MAX 0.317168 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52237.5 LDB: =============== DONE WITH MIGRATION ================ 52237.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48635500 -121.174 -121.895 -71.57 -121.895 399.772 -116.511 -71.57 -116.511 -230.983 GPRESSURE: 48635500 6.63552 -45.2371 -228.472 -43.011 238.08 -221.948 -26.9367 -60.3286 -213.31 PRESSAVG: 48635500 -36.2085 57.9167 12.1905 57.9167 10.286 -13.3257 12.1905 -13.3257 -36.8467 GPRESSAVG: 48635500 -35.6022 54.333 10.6604 57.4097 10.0761 -13.862 13.8074 -13.0659 -37.3288 TIMING: 48635500 CPU: 52238.6, 0.00848012/step Wall: 52238.6, 0.00848012/step, 3.2142 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48635500 1803.5361 10380.5865 6869.6417 67.2975 -67702.6843 -608.7365 0.0000 0.0000 22100.0145 -27090.3445 312.3547 -49190.3590 -26913.8309 310.1206 15.8716 10.4686 311104.5555 -20.9231 -20.9516 PRESSURE: 48636000 51.3014 165.833 174.695 165.833 -46.3015 -174.439 174.695 -174.439 529.182 GPRESSURE: 48636000 170.79 181.533 -8.76816 176.718 -71.0497 -175.787 86.6275 -207.217 469.423 PRESSAVG: 48636000 -34.3112 34.7525 -37.2539 34.7525 18.524 64.3722 -37.2539 64.3722 14.6133 GPRESSAVG: 48636000 -33.347 34.024 -37.1676 35.2406 18.5796 64.7053 -37.2802 64.1576 14.0948 TIMING: 48636000 CPU: 52242.8, 0.00843429/step Wall: 52242.8, 0.00843429/step, 3.19566 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48636000 1866.2542 10353.2212 6809.9286 71.7591 -67591.4239 -621.3617 0.0000 0.0000 22000.2993 -27111.3231 310.9454 -49111.6224 -26938.1480 310.6874 178.0607 189.7211 310938.7581 -0.3913 -0.2242 PRESSURE: 48636500 83.9766 69.4739 -135.804 69.4739 45.962 -33.0749 -135.804 -33.0749 34.9416 GPRESSURE: 48636500 -87.5069 228.857 -25.9661 130.566 34.8868 -124.519 -148.929 -73.9692 152.875 PRESSAVG: 48636500 43.0413 -2.03035 -0.0570214 -2.03035 2.75133 14.6969 -0.0570214 14.6969 18.8142 GPRESSAVG: 48636500 41.4422 -0.300496 -1.48795 -2.78247 1.60978 13.2711 2.11142 15.4279 17.9277 TIMING: 48636500 CPU: 52247, 0.00845783/step Wall: 52247, 0.00845783/step, 3.2034 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48636500 1865.9449 10275.2697 6872.4040 74.3770 -67866.8082 -532.5386 0.0000 0.0000 21870.1926 -27441.1585 309.1065 -49311.3511 -27271.2852 309.5916 54.9601 33.4184 311042.3603 21.5356 20.3266 LDB: ============= START OF LOAD BALANCING ============== 52250.7 LDB: ============== END OF LOAD BALANCING =============== 52250.7 LDB: =============== DONE WITH MIGRATION ================ 52250.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52251.1 LDB: Largest compute 2961 load 0.042659 is 14.2% of average load 0.300406 LDB: Average compute 0.010268 is 3.4% of average load 0.300406 LDB: TIME 52251.1 LOAD: AVG 0.300406 MAX 0.326192 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52251.1 LOAD: AVG 0.300406 MAX 0.326192 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52251.1 LOAD: AVG 0.300406 MAX 0.316616 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52251.1 LDB: =============== DONE WITH MIGRATION ================ 52251.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48637000 -26.1328 -181.277 -63.8867 -181.277 320.309 97.4739 -63.8867 97.4739 418.014 GPRESSURE: 48637000 -32.6026 -76.2932 -17.2248 -107.946 299.144 14.9026 71.0994 254.728 525.464 PRESSAVG: 48637000 -37.3656 38.5061 33.7381 38.5061 11.2586 5.02849 33.7381 5.02849 25.1402 GPRESSAVG: 48637000 -36.3143 37.825 33.173 39.1012 11.3791 6.23865 33.3935 3.7182 26.792 TIMING: 48637000 CPU: 52251.3, 0.00849829/step Wall: 52251.3, 0.00849829/step, 3.21755 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48637000 1860.6988 10291.8151 6807.2579 88.4432 -67669.7557 -553.7237 0.0000 0.0000 21986.4945 -27188.7699 310.7503 -49175.2644 -27026.2733 310.6268 237.3967 264.0019 310732.0807 -0.3223 0.6189 PRESSURE: 48637500 -180.045 71.9961 -384.313 71.9961 7.04895 23.0894 -384.313 23.0894 799.874 GPRESSURE: 48637500 -268.623 16.3048 -426.392 236.345 232.788 183.17 -295.992 74.4896 731.459 PRESSAVG: 48637500 -75.5312 16.7209 -68.4336 16.7209 13.379 48.2645 -68.4336 48.2645 5.03498 GPRESSAVG: 48637500 -72.0728 16.942 -66.2451 17.5469 15.0161 46.3144 -71.2283 50.4051 4.80812 TIMING: 48637500 CPU: 52255.5, 0.00849839/step Wall: 52255.5, 0.00849839/step, 3.2164 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48637500 1886.6243 10432.1772 6885.5147 92.8036 -67926.2005 -621.6866 0.0000 0.0000 21977.0647 -27273.7026 310.6170 -49250.7673 -27097.9848 310.6590 208.9595 231.8747 310065.4881 -19.0391 -17.4162 PRESSURE: 48638000 -553.986 144.251 185.768 144.251 25.4342 763.501 185.768 763.501 -129.208 GPRESSURE: 48638000 -498.574 -80.702 -1.53013 223.129 -108.647 781.759 101.41 520.927 -128.807 PRESSAVG: 48638000 -54.2593 20.8455 27.5367 20.8455 55.4731 67.9172 27.5367 67.9172 -34.241 GPRESSAVG: 48638000 -54.4469 22.2608 28.7701 21.8028 54.5237 69.984 27.8976 64.34 -34.274 TIMING: 48638000 CPU: 52259.8, 0.00849985/step Wall: 52259.8, 0.00849985/step, 3.21578 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48638000 1879.4801 10242.8705 6889.7157 97.5661 -67791.7849 -627.3171 0.0000 0.0000 22022.6372 -27286.8324 311.2611 -49309.4695 -27104.8676 310.6875 -219.2531 -245.3426 310613.0571 -11.0091 -11.3991 LDB: ============= START OF LOAD BALANCING ============== 52264.3 LDB: ============== END OF LOAD BALANCING =============== 52264.3 LDB: =============== DONE WITH MIGRATION ================ 52264.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52264.6 LDB: Largest compute 3196 load 0.041619 is 13.9% of average load 0.299781 LDB: Average compute 0.010221 is 3.4% of average load 0.299781 LDB: TIME 52264.6 LOAD: AVG 0.299781 MAX 0.320288 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52264.6 LOAD: AVG 0.299781 MAX 0.320288 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52264.6 LOAD: AVG 0.299781 MAX 0.316078 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52264.6 LDB: =============== DONE WITH MIGRATION ================ 52264.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48638500 437.776 506.464 -207.589 506.464 -430.366 359.951 -207.589 359.951 -590.353 GPRESSURE: 48638500 549.048 441.744 -281.586 459.699 -463.317 360.585 99.8656 311.504 -553.032 PRESSAVG: 48638500 -24.5492 41.0025 28.8677 41.0025 46.3145 48.9365 28.8677 48.9365 -17.2038 GPRESSAVG: 48638500 -26.0537 40.3949 26.0025 39.6728 43.9206 48.1643 30.4966 51.6687 -16.7261 TIMING: 48638500 CPU: 52264, 0.00845666/step Wall: 52264, 0.00845666/step, 3.19826 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48638500 1865.1494 10286.2212 6884.2060 87.3059 -67797.3978 -249.3336 0.0000 0.0000 21930.5313 -26993.3178 309.9593 -48923.8490 -26824.4354 310.2874 -194.3143 -155.7670 312457.2239 1.5205 0.3803 PRESSURE: 48639000 150.637 480.207 -196.452 480.207 50.2177 56.9643 -196.452 56.9643 1046.21 GPRESSURE: 48639000 81.6319 644.435 -262.449 313.726 126.181 -83.7657 -233.812 217.933 1107.06 PRESSAVG: 48639000 -46.0459 55.0853 -41.4063 55.0853 72.5637 36.7061 -41.4063 36.7061 -30.1366 GPRESSAVG: 48639000 -45.548 57.6065 -41.5134 55.0016 72.0265 35.5574 -42.0219 36.3083 -30.7807 TIMING: 48639000 CPU: 52268.2, 0.00842666/step Wall: 52268.2, 0.00842666/step, 3.18575 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48639000 1823.0949 10429.8986 6855.3103 81.2232 -67876.2497 -242.6457 0.0000 0.0000 22033.2853 -26896.0832 311.4116 -48929.3684 -26730.3293 311.1467 415.6889 438.2920 311532.5887 -1.2063 -1.4341 PRESSURE: 48639500 -12.8227 154.157 -16.3422 154.157 281.033 108.732 -16.3422 108.732 -329.108 GPRESSURE: 48639500 -44.806 87.3593 -5.50929 160.798 190.243 83.1631 80.3799 189.194 -139.98 PRESSAVG: 48639500 -57.3823 38.4842 13.1033 38.4842 45.6271 42.051 13.1033 42.051 -6.93067 GPRESSAVG: 48639500 -57.144 36.5193 14.7919 40.5228 47.4481 42.5913 10.3813 42.3148 -5.0699 TIMING: 48639500 CPU: 52272.4, 0.00837108/step Wall: 52272.4, 0.00837108/step, 3.16357 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48639500 1910.3954 10422.1762 6774.9419 86.4284 -67327.5469 -786.3722 0.0000 0.0000 22100.3811 -26819.5961 312.3599 -48919.9772 -26648.2162 311.7698 -20.2990 1.8189 312913.2554 -6.2286 -4.9219 LDB: ============= START OF LOAD BALANCING ============== 52277.7 LDB: ============== END OF LOAD BALANCING =============== 52277.7 LDB: =============== DONE WITH MIGRATION ================ 52277.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52278.1 LDB: Largest compute 1414 load 0.044476 is 14.8% of average load 0.300864 LDB: Average compute 0.010204 is 3.4% of average load 0.300864 LDB: TIME 52278.1 LOAD: AVG 0.300864 MAX 0.319791 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52278.1 LOAD: AVG 0.300864 MAX 0.319791 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52278.1 LOAD: AVG 0.300864 MAX 0.317162 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52278.1 LDB: =============== DONE WITH MIGRATION ================ 52278.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48640000 WRITING COORDINATES TO RESTART FILE AT STEP 48640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48640000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48640000 3.43452 238.312 279.35 238.312 253.73 -462.852 279.35 -462.852 229.215 GPRESSURE: 48640000 66.9382 264.707 262.645 77.599 283.155 -418.171 187.928 -299.286 163.539 PRESSAVG: 48640000 -12.1083 23.4947 46.5289 23.4947 19.4922 6.56389 46.5289 6.56389 -18.2216 GPRESSAVG: 48640000 -11.9442 24.4426 47.0463 23.7896 18.0606 4.07744 45.1072 7.20969 -16.937 TIMING: 48640000 CPU: 52276.6, 0.00842779/step Wall: 52276.6, 0.00842779/step, 3.18383 hours remaining, 3881.757812 MB of memory 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 1834.4811 10212.2205 6805.4193 81.3550 -67720.3231 -416.9189 0.0000 0.0000 21995.5034 -27208.2627 310.8776 -49203.7661 -27038.4799 310.6696 162.1265 171.2106 311682.5468 -3.6125 -3.6068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48640000 PRESSURE: 48640500 283.006 -47.5957 -220.951 -47.5957 385.189 -56.8606 -220.951 -56.8606 393.058 GPRESSURE: 48640500 335.063 27.2119 -333.51 -34.4767 293.573 -15.6785 -112.41 -122.79 474.676 PRESSAVG: 48640500 31.1285 7.77496 36.9893 7.77496 -4.01673 14.3404 36.9893 14.3404 8.92095 GPRESSAVG: 48640500 31.2099 9.09259 35.6195 9.63837 -3.90474 16.7937 38.7958 14.8945 8.46479 TIMING: 48640500 CPU: 52280.8, 0.00839124/step Wall: 52280.8, 0.00839124/step, 3.16886 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48640500 1830.7437 10177.0765 6850.1624 78.0035 -67522.6863 -602.7929 0.0000 0.0000 21849.3439 -27340.1492 308.8118 -49189.4931 -27155.1007 309.5292 353.7511 367.7707 314205.0566 12.0109 11.9233 PRESSURE: 48641000 70.907 115.032 193.832 115.032 12.3155 414.608 193.832 414.608 446.887 GPRESSURE: 48641000 -170.725 70.0758 175.422 62.6466 95.2632 590.192 236.951 296.829 612.666 PRESSAVG: 48641000 -46.5242 34.6388 -46.1542 34.6388 6.61218 18.4465 -46.1542 18.4465 11.1479 GPRESSAVG: 48641000 -46.6701 33.3742 -43.3813 33.3192 5.65933 19.0712 -45.4839 13.8923 11.5654 TIMING: 48641000 CPU: 52285, 0.00840572/step Wall: 52285, 0.00840572/step, 3.17316 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48641000 1831.1477 10229.5595 6846.0094 76.2220 -67704.2485 -641.6024 0.0000 0.0000 21951.5085 -27411.4039 310.2558 -49362.9123 -27239.4384 309.2000 176.7032 179.0678 312091.7373 -9.5880 -9.8151 PRESSURE: 48641500 -415.585 -45.5726 -83.2651 -45.5726 -1169.73 59.1757 -83.2651 59.1757 -847.403 GPRESSURE: 48641500 -642.949 -203.612 98.1015 -8.43711 -941.48 56.0715 3.82738 31.8162 -810.142 PRESSAVG: 48641500 19.7257 52.8338 -5.58897 52.8338 -63.0548 4.80762 -5.58897 4.80762 6.28953 GPRESSAVG: 48641500 17.4831 50.3025 -6.51877 54.7038 -62.9622 4.06635 -5.32364 5.03729 7.92922 TIMING: 48641500 CPU: 52289.3, 0.00843683/step Wall: 52289.3, 0.00843683/step, 3.18373 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48641500 1915.8550 10284.5372 6873.7776 90.7136 -67903.2003 -693.3741 0.0000 0.0000 21799.1211 -27632.5699 308.1020 -49431.6911 -27464.2725 308.7585 -810.9070 -798.1906 311334.6927 -12.3465 -12.5167 LDB: ============= START OF LOAD BALANCING ============== 52291.2 LDB: ============== END OF LOAD BALANCING =============== 52291.2 LDB: =============== DONE WITH MIGRATION ================ 52291.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52291.6 LDB: Largest compute 140 load 0.043015 is 14.3% of average load 0.300747 LDB: Average compute 0.010257 is 3.4% of average load 0.300747 LDB: TIME 52291.6 LOAD: AVG 0.300747 MAX 0.323288 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52291.6 LOAD: AVG 0.300747 MAX 0.323288 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52291.6 LOAD: AVG 0.300747 MAX 0.316526 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52291.6 LDB: =============== DONE WITH MIGRATION ================ 52291.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48642000 26.498 -62.8769 -215.506 -62.8769 -305.928 -6.89228 -215.506 -6.89228 -164.349 GPRESSURE: 48642000 -55.6654 -100.644 -386.697 73.8461 -268.221 269.334 -263.152 -131.595 -49.2569 PRESSAVG: 48642000 -39.2616 48.577 10.8887 48.577 -73.3589 -27.0971 10.8887 -27.0971 -27.4946 GPRESSAVG: 48642000 -38.3403 48.2047 13.154 48.1065 -73.8189 -25.1241 9.54104 -28.5819 -28.0962 TIMING: 48642000 CPU: 52293.5, 0.00846341/step Wall: 52293.5, 0.00846341/step, 3.19259 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48642000 1890.1130 10237.9174 6856.0526 77.6029 -67689.1228 -729.4179 0.0000 0.0000 21885.1009 -27471.7539 309.3172 -49356.8548 -27304.4257 308.8797 -147.9263 -124.3812 310332.3970 -46.7050 -46.7518 PRESSURE: 48642500 -492.166 -148.25 10.6733 -148.25 -112.395 -174.861 10.6733 -174.861 205.288 GPRESSURE: 48642500 -554.042 -219.567 -50.4103 -253.614 29.0946 -130.478 -159.675 -112.815 217.905 PRESSAVG: 48642500 -23.2955 44.7613 45.1544 44.7613 31.9413 -10.7497 45.1544 -10.7497 -0.327662 GPRESSAVG: 48642500 -21.3504 44.837 44.8779 43.8175 30.5369 -11.4346 48.1416 -11.5371 -0.446244 TIMING: 48642500 CPU: 52297.7, 0.00849545/step Wall: 52297.7, 0.00849545/step, 3.20349 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48642500 1868.8191 10381.9946 6850.4267 89.8983 -67965.9005 -635.9096 0.0000 0.0000 21757.1668 -27653.5045 307.5090 -49410.6713 -27490.5507 308.7302 -133.0913 -102.3472 310918.4234 2.7727 2.9134 PRESSURE: 48643000 -394.324 266.4 -228.111 266.4 -492.182 -69.9435 -228.111 -69.9435 -285.327 GPRESSURE: 48643000 -416.633 120.138 -274.381 176.899 -346.306 -157.32 -116.752 51.3759 -359.184 PRESSAVG: 48643000 57.4469 19.5231 -41.9419 19.5231 -78.5157 -11.4828 -41.9419 -11.4828 -6.07248 GPRESSAVG: 48643000 57.0226 18.0658 -39.4913 19.3877 -77.3902 -11.1124 -44.5992 -11.1201 -6.22018 TIMING: 48643000 CPU: 52301.9, 0.00842083/step Wall: 52301.9, 0.00842083/step, 3.17419 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48643000 1951.6018 10312.6898 6831.0894 81.7870 -67724.5942 -770.5198 0.0000 0.0000 21865.1958 -27452.7503 309.0359 -49317.9461 -27276.3986 308.0729 -390.6109 -374.0411 310279.5323 -9.0471 -8.8626 LDB: ============= START OF LOAD BALANCING ============== 52304.8 LDB: ============== END OF LOAD BALANCING =============== 52304.8 LDB: =============== DONE WITH MIGRATION ================ 52304.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52305.1 LDB: Largest compute 2942 load 0.041813 is 13.8% of average load 0.302554 LDB: Average compute 0.010291 is 3.4% of average load 0.302554 LDB: TIME 52305.1 LOAD: AVG 0.302554 MAX 0.328654 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52305.1 LOAD: AVG 0.302554 MAX 0.328654 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52305.1 LOAD: AVG 0.302554 MAX 0.319122 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52305.1 LDB: =============== DONE WITH MIGRATION ================ 52305.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48643500 -519.481 288.068 -76.4065 288.068 -524.271 166.42 -76.4065 166.42 -59.3031 GPRESSURE: 48643500 -535.457 229.892 -120.223 298.155 -493.445 -83.7599 -260.009 498.722 -18.3713 PRESSAVG: 48643500 61.4209 31.2612 24.6787 31.2612 -36.9031 -22.9068 24.6787 -22.9068 -10.3058 GPRESSAVG: 48643500 62.2495 30.6037 26.1842 28.152 -38.1156 -22.6027 24.6935 -23.3619 -9.16628 TIMING: 48643500 CPU: 52306.2, 0.00846744/step Wall: 52306.2, 0.00846743/step, 3.19058 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48643500 1880.1406 10300.4707 6831.3798 82.4928 -67600.8196 -743.6512 0.0000 0.0000 21901.9263 -27348.0605 309.5550 -49249.9868 -27162.6572 309.6601 -367.6849 -349.0909 310716.2895 4.7373 4.9892 PRESSURE: 48644000 -63.567 -334.698 331.309 -334.698 -454.728 -13.9348 331.309 -13.9348 -144.07 GPRESSURE: 48644000 58.2353 -234.964 223.609 -412.562 -379.843 -82.38 364.998 -160.499 -279.046 PRESSAVG: 48644000 32.8112 28.3976 -0.851564 28.3976 -16.3682 2.06938 -0.851564 2.06938 -29.3041 GPRESSAVG: 48644000 34.4918 28.3985 -2.33196 28.8851 -15.9698 2.98613 -0.982211 3.9216 -30.7482 TIMING: 48644000 CPU: 52310.4, 0.00846286/step Wall: 52310.4, 0.00846286/step, 3.18768 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48644000 1867.8131 10422.2756 6926.5840 75.9452 -67683.2626 -784.1553 0.0000 0.0000 21884.2639 -27290.5361 309.3054 -49174.8000 -27115.7337 309.3954 -220.7882 -200.2178 309977.5722 -4.2870 -4.0754 PRESSURE: 48644500 -286.068 277.781 -49.9661 277.781 -519.032 -78.8747 -49.9661 -78.8747 495.514 GPRESSURE: 48644500 -226.741 154.509 -216.394 396.984 -388.838 -114.459 -240.635 -70.3362 360.239 PRESSAVG: 48644500 42.0607 16.9955 -24.647 16.9955 -39.7101 4.96562 -24.647 4.96562 -15.46 GPRESSAVG: 48644500 42.2685 15.7478 -25.0355 15.8851 -40.3656 4.72302 -22.9646 5.12275 -15.8191 TIMING: 48644500 CPU: 52314.6, 0.00845983/step Wall: 52314.6, 0.00845983/step, 3.18536 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48644500 1853.9057 10299.3898 6920.4512 84.6887 -67841.5103 -626.2780 0.0000 0.0000 21973.7804 -27335.5724 310.5706 -49309.3529 -27172.7079 309.3115 -103.1951 -85.1134 309996.1377 -4.3698 -4.6387 LDB: ============= START OF LOAD BALANCING ============== 52318.3 LDB: ============== END OF LOAD BALANCING =============== 52318.3 LDB: =============== DONE WITH MIGRATION ================ 52318.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52318.6 LDB: Largest compute 2961 load 0.043707 is 14.5% of average load 0.301826 LDB: Average compute 0.010261 is 3.4% of average load 0.301826 LDB: TIME 52318.6 LOAD: AVG 0.301826 MAX 0.322469 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52318.6 LOAD: AVG 0.301826 MAX 0.322469 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52318.6 LOAD: AVG 0.301826 MAX 0.318028 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52318.6 LDB: =============== DONE WITH MIGRATION ================ 52318.6 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 48645000 360.928 -35.9993 219.924 -35.9993 200.649 -351.113 219.924 -351.113 489.089 GPRESSURE: 48645000 466.084 -53.4916 117.859 46.0162 225.293 -300.085 240.906 -340.287 420.698 PRESSAVG: 48645000 100.391 35.9062 -55.4111 35.9062 -53.1284 -31.6416 -55.4111 -31.6416 -0.903423 GPRESSAVG: 48645000 98.7747 38.2608 -53.3878 36.0575 -53.9789 -30.941 -54.6473 -31.3737 -0.608126 TIMING: 48645000 CPU: 52318.9, 0.00847274/step Wall: 52318.9, 0.00847273/step, 3.18904 hours remaining, 3881.757812 MB of memory 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 1845.2311 10316.1980 6843.1210 73.7274 -68143.9988 -323.0887 0.0000 0.0000 22124.8042 -27264.0058 312.7051 -49388.8100 -27087.7968 309.5057 350.2221 370.6919 310402.3438 15.4531 14.7292 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48645000 PRESSURE: 48645500 -565.255 -426.211 -303.303 -426.211 -23.5319 154.894 -303.303 154.894 -380.16 GPRESSURE: 48645500 -438.201 -300.454 -225.479 -280.448 -114.463 129.185 -343.701 -57.5958 -281.94 PRESSAVG: 48645500 28.4642 39.7833 17.8333 39.7833 -59.0647 -44.8812 17.8333 -44.8812 -22.5105 GPRESSAVG: 48645500 29.5331 40.0858 17.9623 41.0395 -61.4553 -45.087 17.6743 -45.3927 -21.298 TIMING: 48645500 CPU: 52323.1, 0.00838935/step Wall: 52323.1, 0.00838935/step, 3.15649 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48645500 1860.4018 10433.9818 6843.4124 90.0941 -67680.5935 -735.4521 0.0000 0.0000 22023.2729 -27164.8827 311.2701 -49188.1556 -26995.0694 310.0412 -322.9826 -278.2013 311996.9372 -17.7036 -17.7401 PRESSURE: 48646000 692.446 -28.6412 174.956 -28.6412 371.642 -204.517 174.956 -204.517 344.268 GPRESSURE: 48646000 855.767 -99.2017 9.92115 -28.9245 371.389 -244.437 -16.4683 -308.263 281.545 PRESSAVG: 48646000 13.7512 67.4184 18.0977 67.4184 21.5543 -82.9582 18.0977 -82.9582 3.44375 GPRESSAVG: 48646000 15.6037 67.0179 20.1756 65.8612 19.5144 -80.8745 16.8284 -84.7324 1.14082 TIMING: 48646000 CPU: 52327.3, 0.00842143/step Wall: 52327.3, 0.00842143/step, 3.16739 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48646000 1919.6297 10439.8932 6862.5517 89.7471 -67809.3843 -561.6339 0.0000 0.0000 21961.5726 -27097.6239 310.3980 -49059.1965 -26937.4123 310.7621 469.4519 502.9003 309448.5595 12.9164 12.0863 LDB: ============= START OF LOAD BALANCING ============== 52331.8 LDB: ============== END OF LOAD BALANCING =============== 52331.8 LDB: =============== DONE WITH MIGRATION ================ 52331.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52332.1 LDB: Largest compute 3238 load 0.043234 is 14.3% of average load 0.301657 LDB: Average compute 0.010260 is 3.4% of average load 0.301657 LDB: TIME 52332.1 LOAD: AVG 0.301657 MAX 0.324385 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52332.1 LOAD: AVG 0.301657 MAX 0.324385 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52332.1 LOAD: AVG 0.301657 MAX 0.318153 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52332.1 LDB: =============== DONE WITH MIGRATION ================ 52332.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48646500 -99.4707 -127.177 190.543 -127.177 39.6145 180.012 190.543 180.012 620.017 GPRESSURE: 48646500 -27.5195 -301.986 105.13 -212.317 8.62934 115.612 143.949 163.128 657.933 PRESSAVG: 48646500 6.80412 20.9321 -30.4924 20.9321 -6.60937 -4.84801 -30.4924 -4.84801 14.2326 GPRESSAVG: 48646500 5.59746 23.8201 -31.7339 19.2349 -7.39582 -3.44632 -31.6497 -5.15894 14.6974 TIMING: 48646500 CPU: 52331.5, 0.0084792/step Wall: 52331.5, 0.0084792/step, 3.18794 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48646500 1799.4896 10422.9122 6853.8136 89.8459 -67845.2735 -708.3876 0.0000 0.0000 21873.6785 -27513.9211 309.1557 -49387.5997 -27337.5584 310.2484 186.7202 213.0143 310454.4252 4.8091 4.2997 PRESSURE: 48647000 267.525 454.719 202.638 454.719 771.287 -72.0996 202.638 -72.0996 -187.887 GPRESSURE: 48647000 504.883 612.718 223.163 379.354 671.194 -25.4737 343.834 -87.9332 -288.343 PRESSAVG: 48647000 -49.2824 68.2195 -3.65576 68.2195 44.3934 7.95766 -3.65576 7.95766 -5.99728 GPRESSAVG: 48647000 -47.8938 67.4489 -0.873832 68.4152 42.9914 6.02775 -3.80592 6.59178 -5.27419 TIMING: 48647000 CPU: 52335.8, 0.00846839/step Wall: 52335.8, 0.00846839/step, 3.1827 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48647000 1891.1610 10370.1622 6864.6910 89.1052 -67600.7840 -650.5110 0.0000 0.0000 21966.3588 -27069.8168 310.4657 -49036.1756 -26895.0920 309.8386 283.6416 295.9112 309858.1306 -3.6288 -3.3922 PRESSURE: 48647500 -392.392 57.5943 -194.379 57.5943 525.968 258.132 -194.379 258.132 143.931 GPRESSURE: 48647500 -324.273 -86.0392 -253.178 -17.6609 629.748 144.836 3.97075 329.829 47.0495 PRESSAVG: 48647500 -108.282 3.88838 97.2296 3.88838 112.393 -17.8079 97.2296 -17.8079 1.31761 GPRESSAVG: 48647500 -110.046 4.0915 94.9309 4.91088 113.542 -18.974 98.7296 -17.64 -1.64909 TIMING: 48647500 CPU: 52340, 0.00846605/step Wall: 52340, 0.00846605/step, 3.18065 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48647500 1863.9249 10470.2668 6838.7906 80.3098 -67774.7695 -563.4934 0.0000 0.0000 21913.8311 -27171.1398 309.7232 -49084.9709 -27000.1534 310.9548 92.5022 117.5081 311081.1033 1.8098 0.6155 LDB: ============= START OF LOAD BALANCING ============== 52345.3 LDB: ============== END OF LOAD BALANCING =============== 52345.3 LDB: =============== DONE WITH MIGRATION ================ 52345.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52345.7 LDB: Largest compute 98 load 0.041581 is 13.9% of average load 0.300010 LDB: Average compute 0.010226 is 3.4% of average load 0.300010 LDB: TIME 52345.7 LOAD: AVG 0.30001 MAX 0.32552 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52345.7 LOAD: AVG 0.30001 MAX 0.32552 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52345.7 LOAD: AVG 0.30001 MAX 0.316064 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52345.7 LDB: =============== DONE WITH MIGRATION ================ 52345.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48648000 -142.458 -84.5047 -85.2625 -84.5047 6.41391 220.231 -85.2625 220.231 21.5149 GPRESSURE: 48648000 -20.4199 -94.8786 -90.8636 61.0952 -75.2442 234.865 -214 192.277 103.796 PRESSAVG: 48648000 -64.7296 28.126 83.4823 28.126 26.1835 -26.7949 83.4823 -26.7949 15.4452 GPRESSAVG: 48648000 -62.4862 27.6583 84.2859 25.7274 24.0743 -26.6835 82.3602 -27.5484 16.3165 TIMING: 48648000 CPU: 52344.2, 0.00845127/step Wall: 52344.2, 0.00845127/step, 3.17392 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48648000 1930.4773 10229.9257 6845.5633 83.1511 -67903.9903 -457.7294 0.0000 0.0000 21868.8475 -27403.7548 309.0875 -49272.6022 -27244.2095 309.5820 -38.1763 2.7107 312131.1358 -7.7003 -7.3651 PRESSURE: 48648500 -626.605 227.465 -118.955 227.465 -435.897 -96.5146 -118.955 -96.5146 -339.771 GPRESSURE: 48648500 -498.481 -41.9648 -102.636 238.002 -392.915 -41.0777 -181.455 -154.689 -434.15 PRESSAVG: 48648500 42.519 49.1777 35.0616 49.1777 16.3397 23.7327 35.0616 23.7327 34.7227 GPRESSAVG: 48648500 41.2642 50.5555 33.7534 49.9313 17.4148 26.9714 34.6377 21.0037 32.7794 TIMING: 48648500 CPU: 52348.4, 0.00840163/step Wall: 52348.4, 0.00840163/step, 3.15411 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48648500 1887.6897 10402.8764 6898.0047 83.7037 -67964.4876 -495.9229 0.0000 0.0000 21720.3164 -27467.8196 306.9882 -49188.1360 -27307.9021 308.5486 -467.4242 -441.8486 312323.6314 31.1938 30.4861 PRESSURE: 48649000 293.457 181.45 -63.3923 181.45 138.884 14.2406 -63.3923 14.2406 -360.173 GPRESSURE: 48649000 432.757 332.05 -185.558 273.726 -45.7158 -105.337 -11.2648 -79.5725 -194.357 PRESSAVG: 48649000 23.7828 49.4811 35.4793 49.4811 -15.1771 -7.36008 35.4793 -7.36008 -21.4481 GPRESSAVG: 48649000 22.9759 50.2842 33.4896 48.8443 -15.1489 -7.5268 38.1116 -8.18841 -21.9524 TIMING: 48649000 CPU: 52352.6, 0.00839689/step Wall: 52352.6, 0.00839689/step, 3.15117 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48649000 1812.4929 10357.1032 6871.9725 79.7342 -67817.3493 -510.6963 0.0000 0.0000 21821.1131 -27385.6298 308.4128 -49206.7429 -27217.8959 309.0730 24.0560 64.2281 311981.5974 -4.2808 -4.7084 PRESSURE: 48649500 258.771 108.712 -203.662 108.712 -562.301 -67.7577 -203.662 -67.7577 -124.328 GPRESSURE: 48649500 314.646 79.3613 -152.976 106.686 -534.978 -30.7221 -99.1799 133.403 -163.079 PRESSAVG: 48649500 40.5013 -45.7585 80.2959 -45.7585 17.6978 21.8598 80.2959 21.8598 6.4023 GPRESSAVG: 48649500 41.367 -46.6932 82.0739 -48.9583 15.5862 22.8477 80.5288 22.988 6.85432 TIMING: 48649500 CPU: 52356.8, 0.00845758/step Wall: 52356.8, 0.00845758/step, 3.17277 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48649500 1840.7173 10389.9655 6862.7479 85.3840 -67835.9134 -551.8898 0.0000 0.0000 21818.7780 -27390.2106 308.3798 -49208.9885 -27223.2641 309.2215 -142.6191 -127.8037 312001.9923 21.5338 21.2692 LDB: ============= START OF LOAD BALANCING ============== 52358.8 LDB: ============== END OF LOAD BALANCING =============== 52358.8 LDB: =============== DONE WITH MIGRATION ================ 52358.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52359.1 LDB: Largest compute 1378 load 0.040270 is 13.4% of average load 0.300639 LDB: Average compute 0.010225 is 3.4% of average load 0.300639 LDB: TIME 52359.2 LOAD: AVG 0.300639 MAX 0.323313 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52359.2 LOAD: AVG 0.300639 MAX 0.323313 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52359.2 LOAD: AVG 0.300639 MAX 0.316682 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52359.2 LDB: =============== DONE WITH MIGRATION ================ 52359.2 Info: useSync: 1 useProxySync: 0 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 -606.066 394.681 80.169 394.681 272.243 -533.173 80.169 -533.173 -104.896 GPRESSURE: 48650000 -583.016 201.451 112.356 345.856 218.898 -322.47 -29.0553 -436.553 -57.4785 PRESSAVG: 48650000 19.1942 42.0867 32.7582 42.0867 60.9299 58.6785 32.7582 58.6785 7.32997 GPRESSAVG: 48650000 18.1299 44.1227 34.9673 40.0401 59.6728 58.17 31.5175 58.7193 6.34445 TIMING: 48650000 CPU: 52361.1, 0.00846238/step Wall: 52361.1, 0.00846238/step, 3.17339 hours remaining, 3881.757812 MB of memory 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 1870.5655 10407.7016 6882.4411 83.9879 -67947.4808 -552.6028 0.0000 0.0000 21925.0307 -27330.3568 309.8815 -49255.3875 -27162.4631 309.9968 -146.2399 -140.5321 311632.0751 29.1513 28.0490 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48650000 PRESSURE: 48650500 302.821 -48.3725 139.157 -48.3725 730.498 92.7334 139.157 92.7334 479.891 GPRESSURE: 48650500 178.366 170.855 115.092 -44.418 773.01 248.196 167.415 -12.9393 626.208 PRESSAVG: 48650500 16.2496 43.1082 -47.0518 43.1082 -15.3776 19.5023 -47.0518 19.5023 9.55411 GPRESSAVG: 48650500 17.8376 44.0138 -46.1845 43.2304 -15.5199 18.1702 -46.1383 18.2238 10.4524 TIMING: 48650500 CPU: 52365.3, 0.00847064/step Wall: 52365.3, 0.00847064/step, 3.17532 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48650500 1886.1903 10396.5996 6903.0331 81.3798 -68106.2917 -309.9341 0.0000 0.0000 21992.4880 -27156.5349 310.8350 -49149.0229 -26979.7522 310.1999 504.4033 525.8614 310230.7557 3.4754 4.2567 PRESSURE: 48651000 -876.034 49.0649 -64.4091 49.0649 -360.903 244.844 -64.4091 244.844 195.554 GPRESSURE: 48651000 -851.998 -93.4848 -202.156 7.57329 -417.414 312.44 -151.825 173.607 276.151 PRESSAVG: 48651000 -35.6156 20.494 -8.48227 20.494 -17.0358 -43.1511 -8.48227 -43.1511 -6.44593 GPRESSAVG: 48651000 -34.4549 20.4857 -7.42103 19.6496 -17.6391 -42.4879 -8.74265 -41.3615 -7.03232 TIMING: 48651000 CPU: 52369.5, 0.00841068/step Wall: 52369.5, 0.00841068/step, 3.15167 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48651000 1853.0660 10387.4408 6905.9751 74.0877 -67692.4482 -592.5451 0.0000 0.0000 21868.2657 -27196.1581 309.0792 -49064.4238 -27029.3087 310.5963 -347.1278 -331.0872 312843.9542 -19.6991 -19.7088 LDB: ============= START OF LOAD BALANCING ============== 52372.3 LDB: ============== END OF LOAD BALANCING =============== 52372.3 LDB: =============== DONE WITH MIGRATION ================ 52372.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52372.7 LDB: Largest compute 2939 load 0.041579 is 13.8% of average load 0.300412 LDB: Average compute 0.010198 is 3.4% of average load 0.300412 LDB: TIME 52372.7 LOAD: AVG 0.300412 MAX 0.319921 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52372.7 LOAD: AVG 0.300412 MAX 0.319921 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52372.7 LOAD: AVG 0.300412 MAX 0.31656 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52372.7 LDB: =============== DONE WITH MIGRATION ================ 52372.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48651500 -364.805 23.5263 -304.404 23.5263 429.435 299.142 -304.404 299.142 -172.678 GPRESSURE: 48651500 -422.268 6.36985 -167.883 60.1819 577.874 230.584 -523.188 275.386 -185.23 PRESSAVG: 48651500 -33.9157 50.2907 -27.0419 50.2907 14.0733 -9.24732 -27.0419 -9.24732 -11.6482 GPRESSAVG: 48651500 -34.9076 52.4901 -26.1351 52.1332 14.3324 -10.8637 -28.8804 -9.89612 -9.93867 TIMING: 48651500 CPU: 52373.7, 0.00841588/step Wall: 52373.7, 0.00841588/step, 3.15245 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48651500 1872.1560 10363.8925 6887.7496 81.5390 -67896.8516 -454.2763 0.0000 0.0000 22120.1952 -27025.5956 312.6399 -49145.7908 -26854.4417 311.0685 -36.0161 -9.8744 311951.0853 -10.4968 -10.1713 PRESSURE: 48652000 -96.8117 -36.5464 280.586 -36.5464 125.632 -115.527 280.586 -115.527 172.885 GPRESSURE: 48652000 -81.4459 -43.1157 260.494 -7.87771 52.0812 23.8448 167.191 -16.3789 233.886 PRESSAVG: 48652000 63.5916 38.1391 26.5039 38.1391 -84.4323 27.6044 26.5039 27.6044 31.2609 GPRESSAVG: 48652000 64.4748 36.4643 27.4322 37.2285 -84.5256 28.7468 27.4153 26.0173 32.2962 TIMING: 48652000 CPU: 52378, 0.00847609/step Wall: 52378, 0.0084761/step, 3.17383 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48652000 1813.7095 10535.8152 6832.6280 82.5794 -67563.9400 -635.8994 0.0000 0.0000 22097.0550 -26838.0523 312.3129 -48935.1073 -26673.2829 311.2853 67.2353 68.1737 312792.6472 3.4734 4.0818 PRESSURE: 48652500 -5.78356 289.033 77.5483 289.033 240.927 -91.0726 77.5483 -91.0726 131.348 GPRESSURE: 48652500 -48.8126 133.191 90.6417 322.507 477.741 -82.1964 -19.255 -216.834 8.72412 PRESSAVG: 48652500 52.9339 74.8715 -12.287 74.8715 -4.25521 -39.1287 -12.287 -39.1287 30.0385 GPRESSAVG: 48652500 53.5394 74.2445 -14.4278 76.3729 -3.30988 -40.5509 -12.1326 -36.8944 30.1067 TIMING: 48652500 CPU: 52382.2, 0.00846197/step Wall: 52382.2, 0.00846196/step, 3.16736 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48652500 1831.2124 10340.7708 6846.8710 93.5451 -67931.8244 -478.1072 0.0000 0.0000 22101.0510 -27196.4813 312.3694 -49297.5323 -27015.4473 311.2606 122.1637 145.8841 311640.1944 26.2390 26.7787 LDB: ============= START OF LOAD BALANCING ============== 52385.9 LDB: ============== END OF LOAD BALANCING =============== 52385.9 LDB: =============== DONE WITH MIGRATION ================ 52385.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52386.2 LDB: Largest compute 89 load 0.040515 is 13.5% of average load 0.300039 LDB: Average compute 0.010245 is 3.4% of average load 0.300039 LDB: TIME 52386.2 LOAD: AVG 0.300039 MAX 0.327116 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52386.2 LOAD: AVG 0.300039 MAX 0.327116 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52386.2 LOAD: AVG 0.300039 MAX 0.316445 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52386.2 LDB: =============== DONE WITH MIGRATION ================ 52386.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48653000 383.103 282.857 187.305 282.857 733.302 57.7361 187.305 57.7361 -67.7849 GPRESSURE: 48653000 513.708 228.845 238.51 403.179 710.852 -38.2412 141.629 -33.2285 -130.404 PRESSAVG: 48653000 -0.228629 25.2141 -7.37366 25.2141 50.375 7.67189 -7.37366 7.67189 15.018 GPRESSAVG: 48653000 -1.28936 24.2508 -6.64554 24.6776 48.9707 8.23057 -7.06873 6.16085 16.4655 TIMING: 48653000 CPU: 52386.4, 0.00851676/step Wall: 52386.4, 0.00851677/step, 3.18669 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48653000 1862.5082 10260.0719 6926.3497 83.8269 -67882.3446 -464.9232 0.0000 0.0000 21987.6835 -27226.8277 310.7671 -49214.5112 -27052.5702 310.6800 349.5402 364.7188 310567.9785 21.7215 21.3823 PRESSURE: 48653500 308.08 82.2819 464.839 82.2819 158.111 -57.1667 464.839 -57.1667 40.8934 GPRESSURE: 48653500 375.112 14.6059 375.639 166.467 158.925 88.2905 471.309 -20.2389 35.0554 PRESSAVG: 48653500 -48.5038 6.75643 -37.5445 6.75643 27.97 -22.9974 -37.5445 -22.9974 -17.7984 GPRESSAVG: 48653500 -48.7775 8.17571 -37.0106 5.9635 24.9969 -22.1047 -35.7124 -21.189 -15.8307 TIMING: 48653500 CPU: 52390.7, 0.00846231/step Wall: 52390.7, 0.0084623/step, 3.16514 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48653500 1859.2009 10312.8916 6930.6593 91.2107 -67882.2963 -571.4852 0.0000 0.0000 21943.7384 -27316.0805 310.1460 -49259.8189 -27145.2078 310.2097 169.0281 189.6973 311255.2678 -12.7774 -13.2037 PRESSURE: 48654000 -545.953 -149.881 -19.5613 -149.881 -400.12 -151.615 -19.5613 -151.615 -137.641 GPRESSURE: 48654000 -560.563 -111.292 -19.1751 -156.82 -282.429 -79.9912 -158.228 -237.513 -294.261 PRESSAVG: 48654000 62.8421 72.8695 -26.7606 72.8695 -51.1014 42.0358 -26.7606 42.0358 1.70397 GPRESSAVG: 48654000 61.6306 72.5274 -27.0243 73.2869 -50.2334 42.2613 -28.828 43.2952 1.86399 TIMING: 48654000 CPU: 52394.9, 0.00837786/step Wall: 52394.9, 0.00837787/step, 3.13239 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48654000 1922.3420 10253.9872 6874.3783 85.0740 -67568.4057 -677.9847 0.0000 0.0000 21839.9435 -27270.6654 308.6789 -49110.6090 -27103.6256 309.9258 -361.2380 -379.0845 311697.6296 4.4815 4.4204 LDB: ============= START OF LOAD BALANCING ============== 52399.4 LDB: ============== END OF LOAD BALANCING =============== 52399.4 LDB: =============== DONE WITH MIGRATION ================ 52399.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52399.7 LDB: Largest compute 1260 load 0.043135 is 14.3% of average load 0.301065 LDB: Average compute 0.010260 is 3.4% of average load 0.301065 LDB: TIME 52399.7 LOAD: AVG 0.301065 MAX 0.327542 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52399.7 LOAD: AVG 0.301065 MAX 0.327542 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52399.7 LOAD: AVG 0.301065 MAX 0.316493 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52399.7 LDB: =============== DONE WITH MIGRATION ================ 52399.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48654500 -59.3838 32.0151 120.493 32.0151 -438.378 305.064 120.493 305.064 -526.687 GPRESSURE: 48654500 130.43 34.1202 6.50711 -41.9609 -572.412 217.811 -14.394 157.681 -492.999 PRESSAVG: 48654500 -63.6935 46.5078 46.3181 46.5078 59.8115 16.684 46.3181 16.684 13.6393 GPRESSAVG: 48654500 -64.154 47.0696 48.5502 46.9114 59.5521 16.476 43.0559 15.6957 13.6678 TIMING: 48654500 CPU: 52399.1, 0.00844132/step Wall: 52399.1, 0.00844132/step, 3.15494 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48654500 1833.3857 10274.2151 6840.4584 76.4304 -67343.7659 -803.6542 0.0000 0.0000 21798.6996 -27324.2308 308.0960 -49122.9304 -27152.1879 309.6556 -341.4830 -311.6604 310663.6468 3.2524 3.0220 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: 48655000 -251.883 122.527 -201.035 122.527 -173.288 -272.783 -201.035 -272.783 401.076 GPRESSURE: 48655000 -262.821 160.093 -299.891 -131.348 -97.9206 -178.442 -289.027 -191.69 285.846 PRESSAVG: 48655000 47.0887 15.81 23.2798 15.81 41.2656 -16.237 23.2798 -16.237 14.104 GPRESSAVG: 48655000 48.0236 16.1732 23.8148 15.5476 40.2752 -16.4552 23.5697 -16.1392 14.3285 TIMING: 48655000 CPU: 52403.3, 0.00847692/step Wall: 52403.3, 0.00847692/step, 3.16707 hours remaining, 3881.757812 MB of memory 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 1858.7218 10293.3191 6865.4546 83.9446 -67590.8511 -709.8180 0.0000 0.0000 21979.0543 -27220.1748 310.6451 -49199.2291 -27041.7439 310.5720 -8.0312 -24.9652 310229.7498 34.1528 34.2091 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48655000 PRESSURE: 48655500 128.911 -159.865 13.8045 -159.865 333.428 -622.302 13.8045 -622.302 -160.29 GPRESSURE: 48655500 226.797 -188.996 -195.166 -175.037 240.609 -497.137 111.537 -733.9 -100.405 PRESSAVG: 48655500 4.04847 3.0773 38.4116 3.0773 4.69009 -38.9213 38.4116 -38.9213 -36.7569 GPRESSAVG: 48655500 2.35218 1.15456 37.8562 1.54498 4.94431 -38.4314 39.6644 -39.7053 -36.636 TIMING: 48655500 CPU: 52407.5, 0.00842217/step Wall: 52407.5, 0.00842217/step, 3.14545 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48655500 1830.4444 10278.7085 6881.2118 83.9709 -68032.7944 -583.9583 0.0000 0.0000 21946.9334 -27595.4837 310.1911 -49542.4171 -27413.8464 310.3221 100.6831 122.3337 309629.2852 -9.3394 -9.7798 LDB: ============= START OF LOAD BALANCING ============== 52412.9 LDB: ============== END OF LOAD BALANCING =============== 52412.9 LDB: =============== DONE WITH MIGRATION ================ 52412.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52413.2 LDB: Largest compute 89 load 0.041336 is 13.7% of average load 0.301146 LDB: Average compute 0.010284 is 3.4% of average load 0.301146 LDB: TIME 52413.2 LOAD: AVG 0.301146 MAX 0.322207 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52413.2 LOAD: AVG 0.301146 MAX 0.322207 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52413.2 LOAD: AVG 0.301146 MAX 0.31737 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52413.2 LDB: =============== DONE WITH MIGRATION ================ 52413.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48656000 -199.731 -132.354 -81.6782 -132.354 268.535 -146.227 -81.6782 -146.227 179.367 GPRESSURE: 48656000 -141.937 -156.722 -40.9579 -189.848 301.769 39.5848 -170.6 -287.819 176.44 PRESSAVG: 48656000 -15.354 86.3876 -43.8069 86.3876 6.42622 29.4488 -43.8069 29.4488 31.9051 GPRESSAVG: 48656000 -14.7699 87.3789 -42.6549 87.1929 4.76941 28.33 -43.1851 29.8607 30.7816 TIMING: 48656000 CPU: 52411.8, 0.00846883/step Wall: 52411.8, 0.00846883/step, 3.1617 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48656000 1838.0749 10419.5535 6800.9292 87.8949 -68010.4887 -584.8213 0.0000 0.0000 22066.8712 -27381.9863 311.8863 -49448.8575 -27197.2893 309.8137 82.7237 112.0910 309646.8739 7.6591 6.9270 PRESSURE: 48656500 -532.401 28.0133 2.60069 28.0133 154.279 -118.745 2.60069 -118.745 147.452 GPRESSURE: 48656500 -326.379 37.8914 -70.2195 -74.3441 167.261 -200.02 136.591 64.3876 -58.7313 PRESSAVG: 48656500 -4.55616 -17.5293 26.4219 -17.5293 39.8633 8.0713 26.4219 8.0713 27.6181 GPRESSAVG: 48656500 -5.06381 -18.6424 25.6175 -18.6714 40.6887 6.71234 25.7009 5.50568 26.9416 TIMING: 48656500 CPU: 52416, 0.00844421/step Wall: 52416, 0.00844421/step, 3.15133 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48656500 1904.0336 10351.9403 6831.8178 75.6628 -67999.1011 -516.7525 0.0000 0.0000 21979.6079 -27372.7911 310.6529 -49352.3990 -27193.2214 310.0549 -76.8898 -72.6163 309319.9344 20.9751 20.8555 PRESSURE: 48657000 831.937 50.69 -163.533 50.69 54.1079 -132.44 -163.533 -132.44 902.958 GPRESSURE: 48657000 909.502 247.982 -161.601 195.317 120.848 -7.24006 -119.802 -169.927 799.763 PRESSAVG: 48657000 -24.7095 19.7807 55.2673 19.7807 15.4989 46.9513 55.2673 46.9513 -8.70959 GPRESSAVG: 48657000 -23.6767 18.0479 53.8351 20.171 17.2947 46.3936 52.2944 48.2654 -8.62755 TIMING: 48657000 CPU: 52420.2, 0.00845778/step Wall: 52420.2, 0.00845778/step, 3.15522 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48657000 1886.6920 10380.3694 6894.7796 82.2308 -68196.7702 -346.7482 0.0000 0.0000 22120.7084 -27178.7382 312.6472 -49299.4467 -27003.5229 310.8672 596.3344 610.0379 309469.0290 -5.9734 -5.0032 PRESSURE: 48657500 -386.209 237.215 204.675 237.215 524.205 208.902 204.675 208.902 57.5369 GPRESSURE: 48657500 -334.612 243.037 99.1185 401.227 486.755 214.427 97.9981 77.4019 128.674 PRESSAVG: 48657500 -13.4671 73.3321 -49.8511 73.3321 35.7151 42.5071 -49.8511 42.5071 -2.53906 GPRESSAVG: 48657500 -12.8414 71.3928 -50.5594 74.057 36.7984 42.134 -48.7808 45.8071 -2.50509 TIMING: 48657500 CPU: 52424.5, 0.008459/step Wall: 52424.5, 0.008459/step, 3.1545 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48657500 1877.3789 10243.2186 6877.8700 85.2678 -67920.5693 -556.5720 0.0000 0.0000 22080.7255 -27312.6804 312.0821 -49393.4059 -27145.8777 310.3560 65.1776 93.6057 310982.8004 6.5696 7.1507 LDB: ============= START OF LOAD BALANCING ============== 52426.4 LDB: ============== END OF LOAD BALANCING =============== 52426.4 LDB: =============== DONE WITH MIGRATION ================ 52426.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52426.8 LDB: Largest compute 145 load 0.040591 is 13.4% of average load 0.301856 LDB: Average compute 0.010264 is 3.4% of average load 0.301856 LDB: TIME 52426.8 LOAD: AVG 0.301856 MAX 0.328479 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52426.8 LOAD: AVG 0.301856 MAX 0.328479 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52426.8 LOAD: AVG 0.301856 MAX 0.318313 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52426.8 LDB: =============== DONE WITH MIGRATION ================ 52426.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48658000 157.678 -23.4066 -40.5755 -23.4066 473.365 72.9017 -40.5755 72.9017 -524.538 GPRESSURE: 48658000 190.484 -56.6569 17.8787 -24.771 557.293 94.2286 13.9601 144.554 -584.309 PRESSAVG: 48658000 -37.2449 2.96553 -17.5421 2.96553 5.26505 53.8294 -17.5421 53.8294 -15.67 GPRESSAVG: 48658000 -38.7729 1.91971 -18.4697 2.36902 4.81138 54.2523 -16.9146 52.0846 -14.5459 TIMING: 48658000 CPU: 52428.7, 0.00843652/step Wall: 52428.7, 0.00843653/step, 3.14495 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48658000 1911.1412 10333.1531 6853.6281 81.4113 -67745.4959 -744.0910 0.0000 0.0000 21876.0547 -27434.1985 309.1893 -49310.2532 -27267.4401 309.6152 35.5019 54.4897 311277.4582 -15.8833 -16.1691 PRESSURE: 48658500 634.26 222.833 127.045 222.833 245.053 -31.5804 127.045 -31.5804 389.851 GPRESSURE: 48658500 795.404 82.6363 40.6052 266.893 219.501 -12.569 166.143 85.4738 217.711 PRESSAVG: 48658500 -33.1636 6.2675 10.1092 6.2675 55.7105 17.1195 10.1092 17.1195 1.91288 GPRESSAVG: 48658500 -31.2441 5.53237 10.1377 3.8603 55.032 16.6857 11.6013 18.8619 0.330359 TIMING: 48658500 CPU: 52432.9, 0.00838597/step Wall: 52432.9, 0.00838597/step, 3.12494 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48658500 1908.6966 10349.0341 6879.6107 87.7502 -67904.1852 -505.9161 0.0000 0.0000 21853.5242 -27331.4855 308.8709 -49185.0097 -27155.3395 310.3064 423.0547 410.8721 310473.9403 8.1533 8.0394 PRESSURE: 48659000 400.623 77.1697 -55.0008 77.1697 -66.3402 -104.715 -55.0008 -104.715 35.2746 GPRESSURE: 48659000 403.274 187.659 25.573 161.02 -40.0833 -327.801 -163.108 -89.1635 -11.2766 PRESSAVG: 48659000 -36.6623 -14.4952 -21.4937 -14.4952 83.033 22.2235 -21.4937 22.2235 -35.86 GPRESSAVG: 48659000 -37.7819 -14.2945 -23.7708 -14.5083 82.697 22.8189 -21.3603 21.7098 -35.867 TIMING: 48659000 CPU: 52437.1, 0.00847552/step Wall: 52437.1, 0.00847552/step, 3.15713 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48659000 1810.5370 10258.6051 6868.5196 78.8781 -67979.1633 -438.2912 0.0000 0.0000 21990.3443 -27410.5703 310.8047 -49400.9146 -27236.8945 309.6216 123.1857 117.3047 310403.4738 3.5036 3.0160 LDB: ============= START OF LOAD BALANCING ============== 52439.9 LDB: ============== END OF LOAD BALANCING =============== 52439.9 LDB: =============== DONE WITH MIGRATION ================ 52439.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52440.3 LDB: Largest compute 128 load 0.045218 is 15.0% of average load 0.301070 LDB: Average compute 0.010290 is 3.4% of average load 0.301070 LDB: TIME 52440.3 LOAD: AVG 0.30107 MAX 0.329972 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52440.3 LOAD: AVG 0.30107 MAX 0.329972 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52440.3 LOAD: AVG 0.30107 MAX 0.31763 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52440.3 LDB: =============== DONE WITH MIGRATION ================ 52440.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48659500 -673.17 -372.314 600.655 -372.314 -683.165 12.3087 600.655 12.3087 459.163 GPRESSURE: 48659500 -594.06 -257.121 739.528 -350.83 -599.296 115.945 725.593 172.006 350.558 PRESSAVG: 48659500 -1.22333 -29.2177 25.5432 -29.2177 26.8093 4.84967 25.5432 4.84967 0.711069 GPRESSAVG: 48659500 0.65352 -30.3965 25.7796 -27.903 26.355 4.31525 26.5068 6.19284 -0.316129 TIMING: 48659500 CPU: 52441.3, 0.00846847/step Wall: 52441.3, 0.00846847/step, 3.15333 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48659500 1845.5732 10336.5490 6907.5381 100.4132 -67567.8880 -819.3116 0.0000 0.0000 22131.3884 -27065.7378 312.7981 -49197.1262 -26887.5579 310.4696 -299.0576 -280.9325 310285.1678 8.7657 8.8975 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: 48660000 17.2494 -96.7519 -371.641 -96.7519 0.383553 -118.785 -371.641 -118.785 255.444 GPRESSURE: 48660000 -53.742 -108.911 -436.597 -297.184 89.0862 -68.6377 -419.946 -98.6642 297.951 PRESSAVG: 48660000 25.1081 -24.5531 4.3647 -24.5531 38.916 21.0405 4.3647 21.0405 16.9945 GPRESSAVG: 48660000 24.0709 -24.5225 4.40337 -22.9611 41.1957 22.7248 3.0568 20.4335 17.2142 TIMING: 48660000 CPU: 52445.6, 0.00851823/step Wall: 52445.6, 0.00851823/step, 3.17067 hours remaining, 3881.757812 MB of memory 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 1900.7727 10361.8003 6910.3622 91.3588 -67826.2392 -509.1901 0.0000 0.0000 21954.3216 -27116.8136 310.2955 -49071.1353 -26941.1112 310.2745 91.0258 111.0985 310822.3817 27.0062 27.4936 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48660000 PRESSURE: 48660500 241.782 8.31229 169.605 8.31229 -195.375 114.837 169.605 114.837 399.545 GPRESSURE: 48660500 233.575 -109.739 74.4452 118.49 -159.033 69.5029 221.931 204.304 356.211 PRESSAVG: 48660500 -25.9518 -55.2341 31.8634 -55.2341 21.5364 -23.4829 31.8634 -23.4829 2.33345 GPRESSAVG: 48660500 -23.0342 -56.4599 31.3204 -55.3231 20.5158 -23.6233 34.3693 -23.8621 0.261447 TIMING: 48660500 CPU: 52449.9, 0.00852102/step Wall: 52449.9, 0.00852102/step, 3.17053 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48660500 1853.8833 10345.7702 6832.9331 79.7656 -67802.8986 -530.0878 0.0000 0.0000 21903.4115 -27317.2227 309.5760 -49220.6342 -27145.5839 310.7588 148.6502 143.5844 310980.0775 -0.6940 -0.7523 LDB: ============= START OF LOAD BALANCING ============== 52453.5 LDB: ============== END OF LOAD BALANCING =============== 52453.5 LDB: =============== DONE WITH MIGRATION ================ 52453.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52453.9 LDB: Largest compute 3258 load 0.042050 is 14.0% of average load 0.300440 LDB: Average compute 0.010237 is 3.4% of average load 0.300440 LDB: TIME 52453.9 LOAD: AVG 0.30044 MAX 0.331581 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52453.9 LOAD: AVG 0.30044 MAX 0.331581 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52453.9 LOAD: AVG 0.30044 MAX 0.31642 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52453.9 LDB: =============== DONE WITH MIGRATION ================ 52453.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48661000 -277.253 143.521 -405.739 143.521 37.9098 179.508 -405.739 179.508 114.02 GPRESSURE: 48661000 -4.42974 159.71 -285.592 158.883 -27.675 77.1912 -401.428 205.665 40.1303 PRESSAVG: 48661000 63.7626 -26.7649 -12.9758 -26.7649 -41.478 54.4971 -12.9758 54.4971 -6.33646 GPRESSAVG: 48661000 60.6517 -24.5235 -14.254 -26.7364 -40.0791 52.8834 -11.9797 56.8554 -4.26442 TIMING: 48661000 CPU: 52454.1, 0.00846542/step Wall: 52454.1, 0.00846542/step, 3.14867 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48661000 1881.7072 10222.2257 6824.0719 90.0817 -67979.1522 -431.1578 0.0000 0.0000 22132.4343 -27259.7892 312.8129 -49392.2235 -27083.5206 309.9302 -41.7745 2.6752 310529.1500 5.3161 5.4361 PRESSURE: 48661500 -440.177 -253.087 -144.998 -253.087 301.601 -55.4804 -144.998 -55.4804 -804.918 GPRESSURE: 48661500 -353.055 -366.444 -196.455 -94.8777 315.918 62.1743 -166.472 -107.473 -810.964 PRESSAVG: 48661500 -9.21296 -70.4504 28.503 -70.4504 7.61961 -2.71453 28.503 -2.71453 -20.3656 GPRESSAVG: 48661500 -9.01356 -71.2694 26.1893 -71.794 7.42438 -4.23079 26.4317 -4.62476 -21.1184 TIMING: 48661500 CPU: 52458.3, 0.00849563/step Wall: 52458.3, 0.00849563/step, 3.15872 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48661500 1895.5689 10361.8834 6879.8165 85.3245 -67736.8914 -638.9997 0.0000 0.0000 21972.3812 -27180.9166 310.5508 -49153.2978 -27002.4258 310.8849 -314.4981 -282.7004 310552.6197 -7.3196 -7.5692 PRESSURE: 48662000 35.9126 -193.311 -124.387 -193.311 97.0765 -297.671 -124.387 -297.671 -296.5 GPRESSURE: 48662000 -33.6811 -166.559 -79.8159 -253.144 107.877 -267.608 1.06101 -94.0419 -177.582 PRESSAVG: 48662000 -13.0942 -78.2663 -44.9654 -78.2663 35.2515 67.0421 -44.9654 67.0421 -4.45613 GPRESSAVG: 48662000 -13.1131 -78.6175 -43.3079 -78.5308 36.4448 67.1775 -43.4159 65.9692 -6.6369 TIMING: 48662000 CPU: 52462.6, 0.00845317/step Wall: 52462.6, 0.00845317/step, 3.14176 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48662000 1868.5114 10312.9457 6926.3108 96.2644 -67880.2753 -571.2370 0.0000 0.0000 21810.7182 -27436.7618 308.2659 -49247.4799 -27270.1814 311.1474 -54.5037 -34.4620 309450.3616 5.9004 5.5649 LDB: ============= START OF LOAD BALANCING ============== 52467 LDB: ============== END OF LOAD BALANCING =============== 52467 LDB: =============== DONE WITH MIGRATION ================ 52467 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52467.4 LDB: Largest compute 2961 load 0.041457 is 13.8% of average load 0.301244 LDB: Average compute 0.010272 is 3.4% of average load 0.301244 LDB: TIME 52467.4 LOAD: AVG 0.301244 MAX 0.324552 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52467.4 LOAD: AVG 0.301244 MAX 0.324552 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52467.4 LOAD: AVG 0.301244 MAX 0.317747 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52467.4 LDB: =============== DONE WITH MIGRATION ================ 52467.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48662500 311.843 -104.741 261.557 -104.741 -251.76 -86.0347 261.557 -86.0347 -13.1044 GPRESSURE: 48662500 274.207 -225.656 226.264 -35.2857 -89.4728 -55.4979 311.498 15.5194 -88.0847 PRESSAVG: 48662500 -94.6054 -31.8261 -2.67363 -31.8261 61.8054 86.9861 -2.67363 86.9861 6.55032 GPRESSAVG: 48662500 -97.4245 -34.4477 -4.52434 -32.2866 63.1799 85.7055 -1.58044 88.3509 7.69494 TIMING: 48662500 CPU: 52466.8, 0.00843438/step Wall: 52466.8, 0.00843438/step, 3.13361 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48662500 1864.5549 10288.7977 6840.8590 74.5831 -67622.1041 -710.7182 0.0000 0.0000 22001.8453 -27262.1824 310.9672 -49264.0277 -27092.2939 309.6895 15.6598 32.2164 310660.3235 -8.7499 -8.8499 PRESSURE: 48663000 9.56597 328.677 131.361 328.677 1068.51 -213.975 131.361 -213.975 254.644 GPRESSURE: 48663000 138.736 291.721 71.2139 262.304 1045.07 -78.9015 -95.8979 -332.836 261.524 PRESSAVG: 48663000 66.8212 -75.8821 -29.6882 -75.8821 -56.3135 45.4909 -29.6882 45.4909 -9.03066 GPRESSAVG: 48663000 67.5644 -76.029 -28.2432 -75.4867 -57.2707 45.8015 -31.4697 44.0037 -8.62169 TIMING: 48663000 CPU: 52471, 0.00845323/step Wall: 52471, 0.00845323/step, 3.13944 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48663000 1921.5948 10322.6715 6859.5719 77.9693 -67823.3519 -647.9897 0.0000 0.0000 21900.6067 -27388.9273 309.5363 -49289.5340 -27227.9196 310.0898 444.2416 481.7756 309873.2629 0.4923 0.5573 PRESSURE: 48663500 146.198 -178.753 118.947 -178.753 -7.47825 136.401 118.947 136.401 -429.156 GPRESSURE: 48663500 166.346 -359.937 84.1773 59.3473 41.1958 187.282 292.717 252.259 -507.538 PRESSAVG: 48663500 -56.3056 -3.30768 -8.01807 -3.30768 127.047 28.7309 -8.01807 28.7309 4.66251 GPRESSAVG: 48663500 -54.8723 -2.08122 -8.25843 -2.99231 128.673 28.7235 -9.29362 28.8396 2.45489 TIMING: 48663500 CPU: 52475.2, 0.00846035/step Wall: 52475.2, 0.00846035/step, 3.1409 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48663500 1836.7946 10325.4041 6861.4300 88.2479 -67925.6125 -591.0614 0.0000 0.0000 22233.1632 -27171.6341 314.2366 -49404.7973 -26997.3179 311.5924 -96.8120 -99.9988 310576.5218 25.1346 25.4184 LDB: ============= START OF LOAD BALANCING ============== 52480.6 LDB: ============== END OF LOAD BALANCING =============== 52480.6 LDB: =============== DONE WITH MIGRATION ================ 52480.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52480.9 LDB: Largest compute 2942 load 0.040477 is 13.5% of average load 0.300776 LDB: Average compute 0.010240 is 3.4% of average load 0.300776 LDB: TIME 52480.9 LOAD: AVG 0.300776 MAX 0.324179 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52480.9 LOAD: AVG 0.300776 MAX 0.324179 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52480.9 LOAD: AVG 0.300776 MAX 0.317084 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52480.9 LDB: =============== DONE WITH MIGRATION ================ 52480.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48664000 -6.84884 -90.0504 -249.256 -90.0504 491.022 -124.72 -249.256 -124.72 848.803 GPRESSURE: 48664000 -4.3751 -190.572 -271.34 -292.028 445.774 -252.831 -164.407 -47.3771 981.871 PRESSAVG: 48664000 -105.963 -79.8578 -11.7728 -79.8578 35.0522 24.9732 -11.7728 24.9732 30.9555 GPRESSAVG: 48664000 -105.182 -79.3504 -13.5899 -79.8888 35.3541 24.213 -11.8271 25.0656 33.2104 TIMING: 48664000 CPU: 52479.5, 0.00843828/step Wall: 52479.5, 0.00843828/step, 3.13154 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48664000 1921.2874 10242.7875 6808.6480 78.7305 -68045.2904 -384.9162 0.0000 0.0000 21692.1247 -27686.6285 306.5897 -49378.7532 -27519.2904 309.2330 444.3255 474.4232 310478.0964 -13.3185 -12.2057 PRESSURE: 48664500 -56.5963 -283.375 -173.483 -283.375 177.092 142.299 -173.483 142.299 -233.64 GPRESSURE: 48664500 61.5953 -207.886 20.0498 -291.433 142.4 59.3233 -162.239 101.858 -256.834 PRESSAVG: 48664500 4.18749 -102.118 -33.3645 -102.118 -2.12172 106.652 -33.3645 106.652 27.7569 GPRESSAVG: 48664500 3.31496 -104.017 -31.9244 -101.082 -4.08685 106.682 -32.4817 106.952 28.4158 TIMING: 48664500 CPU: 52483.7, 0.00843136/step Wall: 52483.7, 0.00843136/step, 3.1278 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48664500 1889.6135 10210.7292 6874.4806 83.9027 -67725.8375 -713.9552 0.0000 0.0000 21864.1384 -27516.9283 309.0209 -49381.0667 -27346.1148 308.8264 -37.7150 -17.6128 310983.4057 9.9409 9.2147 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 -1.20535 63.7722 -283.445 63.7722 599.909 676.692 -283.445 676.692 -386.014 GPRESSURE: 48665000 35.4235 38.4104 -44.6219 108.496 473.373 477.306 -404.19 590.1 -267.794 PRESSAVG: 48665000 7.25271 -3.34843 46.3919 -3.34843 -51.265 25.0393 46.3919 25.0393 -7.28023 GPRESSAVG: 48665000 6.52767 -2.69638 46.5109 -2.33742 -52.244 25.6434 45.5848 24.8429 -5.23389 TIMING: 48665000 CPU: 52487.9, 0.00847353/step Wall: 52487.9, 0.00847353/step, 3.14227 hours remaining, 3881.757812 MB of memory 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 1835.1049 10317.0193 6875.7062 84.5672 -67799.3171 -547.5474 0.0000 0.0000 22001.6278 -27232.8391 310.9641 -49234.4669 -27071.5488 309.3158 70.8962 80.3342 310325.3193 -17.0975 -16.9834 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48665000 PRESSURE: 48665500 195.194 -404.144 307.188 -404.144 145.654 255.132 307.188 255.132 528.99 GPRESSURE: 48665500 193.659 -527.318 297.387 -265.519 169.01 305.877 205.398 434.604 532.551 PRESSAVG: 48665500 53.5491 14.7019 35.9892 14.7019 -32.0425 4.46606 35.9892 4.46606 -3.52377 GPRESSAVG: 48665500 53.981 13.4295 36.7909 15.6186 -33.8251 5.73619 35.0659 5.19264 -4.16169 TIMING: 48665500 CPU: 52492.1, 0.00840498/step Wall: 52492.1, 0.00840498/step, 3.11568 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48665500 1885.9158 10397.5936 6945.9830 77.1193 -67773.5936 -637.1080 0.0000 0.0000 22031.0800 -27073.0099 311.3804 -49104.0899 -26896.1685 311.3384 289.9462 298.4067 310741.2523 5.9943 5.3314 LDB: ============= START OF LOAD BALANCING ============== 52494.1 LDB: ============== END OF LOAD BALANCING =============== 52494.1 LDB: =============== DONE WITH MIGRATION ================ 52494.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52494.4 LDB: Largest compute 2939 load 0.040615 is 13.5% of average load 0.300436 LDB: Average compute 0.010267 is 3.4% of average load 0.300436 LDB: TIME 52494.4 LOAD: AVG 0.300436 MAX 0.329689 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52494.4 LOAD: AVG 0.300436 MAX 0.329689 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52494.4 LOAD: AVG 0.300436 MAX 0.316946 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52494.4 LDB: =============== DONE WITH MIGRATION ================ 52494.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48666000 -152.224 39.8955 -72.7257 39.8955 -562.024 637.154 -72.7257 637.154 -209.202 GPRESSURE: 48666000 -161.759 91.0186 -103.597 -5.67429 -322.453 713.102 -59.1019 374.028 -387.533 PRESSAVG: 48666000 32.4855 -88.9181 34.6359 -88.9181 -7.91777 2.39152 34.6359 2.39152 22.5752 GPRESSAVG: 48666000 30.9318 -88.2588 34.255 -89.4928 -8.07138 2.73717 34.9036 2.49219 22.7461 TIMING: 48666000 CPU: 52496.3, 0.00847126/step Wall: 52496.3, 0.00847126/step, 3.13907 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48666000 1841.6752 10311.7188 6820.8901 82.4245 -67631.9591 -632.9633 0.0000 0.0000 22118.2329 -27089.9808 312.6122 -49208.2138 -26919.6263 311.2383 -307.8168 -290.5817 311973.5919 15.7143 15.2022 PRESSURE: 48666500 -195.1 -3.25849 643.236 -3.25849 -467.63 118.06 643.236 118.06 210.028 GPRESSURE: 48666500 -371.046 243.64 549.471 -74.5381 -390.89 199.138 483.577 -2.79321 395.528 PRESSAVG: 48666500 42.8794 14.9985 50.2368 14.9985 -2.29885 -33.4506 50.2368 -33.4506 8.30885 GPRESSAVG: 48666500 40.7643 15.3336 51.7572 16.3575 -2.88668 -33.121 50.0561 -32.6234 7.78201 TIMING: 48666500 CPU: 52500.6, 0.00845965/step Wall: 52500.6, 0.00845965/step, 3.13359 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48666500 1934.0940 10246.2753 6860.3691 84.4042 -67642.1443 -756.9514 0.0000 0.0000 21974.3656 -27299.5875 310.5788 -49273.9531 -27123.3827 310.6925 -150.9006 -122.1358 310343.6679 16.2965 15.2199 PRESSURE: 48667000 -210.678 -69.5431 -33.2464 -69.5431 209.223 5.62508 -33.2464 5.62508 470.858 GPRESSURE: 48667000 -161.549 -23.6115 -132.103 -106.454 231.238 -118.304 40.7618 23.8958 483.268 PRESSAVG: 48667000 -35.1858 -30.863 -9.16103 -30.863 79.7397 -49.3062 -9.16103 -49.3062 -28.7171 GPRESSAVG: 48667000 -33.5106 -31.8875 -9.12584 -32.8095 80.8448 -48.5539 -10.6364 -50.6531 -29.065 TIMING: 48667000 CPU: 52504.8, 0.00843263/step Wall: 52504.8, 0.00843263/step, 3.12242 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48667000 1871.8357 10207.1027 6784.0597 91.6777 -67830.9338 -570.5642 0.0000 0.0000 22014.8837 -27431.9385 311.1515 -49446.8222 -27257.5435 310.0551 156.4677 184.3191 310689.7527 5.2789 6.0897 LDB: ============= START OF LOAD BALANCING ============== 52507.6 LDB: ============== END OF LOAD BALANCING =============== 52507.6 LDB: =============== DONE WITH MIGRATION ================ 52507.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52507.9 LDB: Largest compute 89 load 0.040914 is 13.6% of average load 0.300015 LDB: Average compute 0.010237 is 3.4% of average load 0.300015 LDB: TIME 52507.9 LOAD: AVG 0.300015 MAX 0.321624 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52507.9 LOAD: AVG 0.300015 MAX 0.321624 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52507.9 LOAD: AVG 0.300015 MAX 0.316272 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52507.9 LDB: =============== DONE WITH MIGRATION ================ 52507.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48667500 -888.937 104.323 -71.9241 104.323 -629.276 439.278 -71.9241 439.278 -120.626 GPRESSURE: 48667500 -726.979 200.94 -155.045 -43.695 -572.7 581.988 -170.893 285.637 -248.642 PRESSAVG: 48667500 -69.155 11.3976 6.82195 11.3976 76.6561 15.5104 6.82195 15.5104 -0.66232 GPRESSAVG: 48667500 -70.3802 12.2649 7.61981 12.7587 78.9714 18.1269 5.89098 13.9423 -2.15128 TIMING: 48667500 CPU: 52509, 0.00842128/step Wall: 52509, 0.00842128/step, 3.11704 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48667500 1944.5235 10353.3194 6826.2749 77.8001 -67577.8372 -582.0374 0.0000 0.0000 21823.9775 -27133.9792 308.4533 -48957.9567 -26963.7877 309.8043 -546.2795 -516.1072 310865.7425 2.2796 2.1466 PRESSURE: 48668000 -188.556 68.9 -62.6623 68.9 422.005 -390.809 -62.6623 -390.809 71.8424 GPRESSURE: 48668000 -167.158 145.202 -74.1376 82.9013 356.323 -351.185 16.3459 -317.636 159.791 PRESSAVG: 48668000 -42.2696 -9.92483 -36.4444 -9.92483 67.9373 50.0527 -36.4444 50.0527 6.28803 GPRESSAVG: 48668000 -41.5357 -10.7749 -37.4271 -9.11744 69.4679 50.1739 -35.6604 51.2285 7.35596 TIMING: 48668000 CPU: 52513.2, 0.00840981/step Wall: 52513.2, 0.00840981/step, 3.11163 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48668000 1824.3042 10448.0747 6830.0604 83.0002 -67604.1969 -729.4790 0.0000 0.0000 22132.3277 -27015.9087 312.8114 -49148.2364 -26834.5873 311.4916 101.7636 116.3186 312397.1648 10.6519 11.7627 PRESSURE: 48668500 292.554 4.56206 -198.803 4.56206 -543.895 -140.36 -198.803 -140.36 -517.31 GPRESSURE: 48668500 214.893 111.824 -311.072 317.838 -481.912 107.403 -225.26 -104.213 -463.994 PRESSAVG: 48668500 -5.56521 -31.7769 -18.0636 -31.7769 21.0529 27.9379 -18.0636 27.9379 6.44749 GPRESSAVG: 48668500 -4.84653 -32.9297 -18.3024 -30.6326 19.2782 25.3347 -18.4234 30.3301 5.35877 TIMING: 48668500 CPU: 52517.4, 0.00842506/step Wall: 52517.4, 0.00842506/step, 3.1161 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48668500 1867.7506 10370.4170 6850.8248 84.1530 -67954.3396 -358.8336 0.0000 0.0000 22038.8813 -27101.1465 311.4907 -49140.0277 -26927.9451 312.1781 -256.2171 -243.6712 311576.7496 7.3117 6.5968 LDB: ============= START OF LOAD BALANCING ============== 52521.1 LDB: ============== END OF LOAD BALANCING =============== 52521.1 LDB: =============== DONE WITH MIGRATION ================ 52521.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52521.4 LDB: Largest compute 2942 load 0.039894 is 13.3% of average load 0.300156 LDB: Average compute 0.010240 is 3.4% of average load 0.300156 LDB: TIME 52521.4 LOAD: AVG 0.300156 MAX 0.324265 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52521.4 LOAD: AVG 0.300156 MAX 0.324265 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52521.4 LOAD: AVG 0.300156 MAX 0.316101 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52521.4 LDB: =============== DONE WITH MIGRATION ================ 52521.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48669000 -394.288 38.6797 77.8589 38.6797 -510.486 -327.574 77.8589 -327.574 317.814 GPRESSURE: 48669000 -287.982 116.551 56.1804 149.6 -494.087 -220.854 16.2298 -310.803 271.62 PRESSAVG: 48669000 -32.4345 -63.6308 -10.3875 -63.6308 2.8686 34.0333 -10.3875 34.0333 -4.32489 GPRESSAVG: 48669000 -32.018 -65.5109 -10.2386 -66.4532 2.64754 34.3986 -9.58084 33.4042 -5.18497 TIMING: 48669000 CPU: 52521.6, 0.0084329/step Wall: 52521.6, 0.0084329/step, 3.11783 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48669000 1827.8121 10320.8125 6922.5078 88.4601 -67726.2565 -616.9303 0.0000 0.0000 21898.2167 -27285.3777 309.5026 -49183.5944 -27112.2698 310.6096 -195.6535 -170.1496 310739.6290 -11.2969 -11.5185 PRESSURE: 48669500 70.8677 -40.9992 4.50693 -40.9992 231.459 130.071 4.50693 130.071 155.076 GPRESSURE: 48669500 -86.043 -128.657 124.87 -209.327 345.733 162.306 195.057 114.226 242.43 PRESSAVG: 48669500 -56.9611 -40.7128 -29.7931 -40.7128 87.1321 22.0422 -29.7931 22.0422 -10.0149 GPRESSAVG: 48669500 -56.6227 -40.0018 -27.1406 -43.0452 87.6035 20.7962 -27.1027 24.8102 -11.7052 TIMING: 48669500 CPU: 52525.9, 0.00842772/step Wall: 52525.9, 0.00842772/step, 3.11474 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48669500 1898.7772 10321.6978 6853.7488 89.4725 -67870.2629 -485.2617 0.0000 0.0000 21988.3777 -27203.4505 310.7769 -49191.8282 -27034.9086 310.3788 152.4675 167.3735 311868.5780 6.7187 6.4252 PRESSURE: 48670000 -644.442 131.992 -42.1241 131.992 -863.477 295.828 -42.1241 295.828 -380.089 GPRESSURE: 48670000 -508.303 136.439 -68.2629 221.975 -788.674 336.306 6.5968 63.8736 -534.256 PRESSAVG: 48670000 -24.5088 -3.90953 -51.9946 -3.90953 26.9061 10.1994 -51.9946 10.1994 -3.95763 GPRESSAVG: 48670000 -26.7576 -1.33077 -51.7717 -2.80423 27.9561 10.6745 -54.876 9.2081 -3.70485 TIMING: 48670000 CPU: 52530.1, 0.00847118/step Wall: 52530.1, 0.00847118/step, 3.12963 hours remaining, 3881.757812 MB of memory 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 1894.1119 10243.5820 6848.7314 85.8251 -67541.8947 -671.4814 0.0000 0.0000 21854.2154 -27286.9104 308.8807 -49141.1258 -27121.7554 309.4884 -629.3362 -610.4108 312808.1504 -0.5201 -0.8354 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48670000 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 LDB: ============= START OF LOAD BALANCING ============== 52534.6 LDB: ============== END OF LOAD BALANCING =============== 52534.6 LDB: =============== DONE WITH MIGRATION ================ 52534.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52534.9 LDB: Largest compute 278 load 0.040611 is 13.5% of average load 0.300525 LDB: Average compute 0.010233 is 3.4% of average load 0.300525 LDB: TIME 52534.9 LOAD: AVG 0.300525 MAX 0.331359 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52535 LOAD: AVG 0.300525 MAX 0.331359 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52535 LOAD: AVG 0.300525 MAX 0.316823 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52535 LDB: =============== DONE WITH MIGRATION ================ 52535 Info: useSync: 1 useProxySync: 0 PRESSURE: 48670500 -334.411 -157.326 -190.271 -157.326 -203.324 -484.795 -190.271 -484.795 292.873 GPRESSURE: 48670500 -393.438 10.1537 -344.036 -246.898 -95.8359 -580.21 -251 -174.048 284.046 PRESSAVG: 48670500 -48.0169 5.27126 -30.97 5.27126 53.1528 -43.082 -30.97 -43.082 14.804 GPRESSAVG: 48670500 -48.6902 5.9755 -31.473 5.42105 53.3427 -42.6491 -29.2433 -44.5512 13.694 TIMING: 48670500 CPU: 52534.3, 0.00849264/step Wall: 52534.3, 0.00849264/step, 3.13638 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48670500 1910.3857 10423.4063 6835.3880 87.8336 -67936.6377 -583.7423 0.0000 0.0000 22004.0757 -27259.2907 310.9987 -49263.3664 -27091.2819 310.7376 -81.6209 -68.4092 311608.0107 6.6466 6.1155 PRESSURE: 48671000 -505.09 -261.769 170.939 -261.769 -244.425 -250.828 170.939 -250.828 -154.877 GPRESSURE: 48671000 -526.463 -231.209 226.898 -342.068 -44.4232 -253.096 84.0455 -206.113 -335.725 PRESSAVG: 48671000 -59.6711 66.2868 -4.76193 66.2868 97.4098 -46.278 -4.76193 -46.278 -2.65087 GPRESSAVG: 48671000 -61.6243 63.5937 -5.55673 67.2208 96.6361 -44.6271 -6.73601 -46.1777 -3.44204 TIMING: 48671000 CPU: 52538.5, 0.00840652/step Wall: 52538.5, 0.00840652/step, 3.10341 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48671000 1900.1486 10313.5183 6896.9828 80.3601 -67595.3286 -670.3811 0.0000 0.0000 21904.9570 -27169.7429 309.5978 -49074.6999 -26991.3902 310.1708 -301.4638 -302.2037 311954.8500 11.6959 10.5233 PRESSURE: 48671500 408.656 619.981 42.0933 619.981 -444.826 -127.28 42.0933 -127.28 -425.757 GPRESSURE: 48671500 279.517 476.288 132.532 449.122 -285.838 -170.752 -90.176 -77.767 -304.895 PRESSAVG: 48671500 -38.8892 55.225 34.329 55.225 36.8019 1.23775 34.329 1.23775 14.2191 GPRESSAVG: 48671500 -39.3862 55.7861 35.4822 55.6375 39.3688 1.98539 36.4615 1.17883 13.6895 TIMING: 48671500 CPU: 52542.8, 0.00843304/step Wall: 52542.8, 0.00843304/step, 3.11202 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48671500 1835.4002 10215.3570 6839.0775 95.2721 -67749.9309 -717.1834 0.0000 0.0000 21930.7249 -27551.2826 309.9620 -49482.0075 -27374.7016 309.1352 -153.9758 -103.7388 311778.9642 4.0439 4.5574 LDB: ============= START OF LOAD BALANCING ============== 52548.1 LDB: ============== END OF LOAD BALANCING =============== 52548.1 LDB: =============== DONE WITH MIGRATION ================ 52548.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52548.4 LDB: Largest compute 1260 load 0.042615 is 14.2% of average load 0.301012 LDB: Average compute 0.010284 is 3.4% of average load 0.301012 LDB: TIME 52548.4 LOAD: AVG 0.301012 MAX 0.324733 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52548.4 LOAD: AVG 0.301012 MAX 0.324733 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52548.4 LOAD: AVG 0.301012 MAX 0.316956 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52548.4 LDB: =============== DONE WITH MIGRATION ================ 52548.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48672000 53.4262 137.199 101.222 137.199 -59.1151 115.473 101.222 115.473 -329.578 GPRESSURE: 48672000 -43.9002 281.802 178.628 -198.249 130.176 -4.8214 272.747 293.011 -381.464 PRESSAVG: 48672000 -12.1379 2.53507 -0.165575 2.53507 17.9307 11.3484 -0.165575 11.3484 -2.44169 GPRESSAVG: 48672000 -14.2985 0.430522 0.000856454 0.730112 19.2287 9.83226 1.96665 11.9166 -1.88477 TIMING: 48672000 CPU: 52547, 0.00840208/step Wall: 52547, 0.00840208/step, 3.09943 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48672000 1843.4406 10355.5991 6873.5882 77.4576 -67998.9292 -553.7841 0.0000 0.0000 21870.6507 -27531.9772 309.1130 -49402.6279 -27364.0664 308.8075 -111.7556 -98.3961 310444.9171 1.1170 1.0151 PRESSURE: 48672500 -17.2459 463.417 -42.2955 463.417 -165.608 -128.823 -42.2955 -128.823 369.971 GPRESSURE: 48672500 146.359 396.36 -49.8666 441.568 -150.75 -113.166 -115.797 147.17 222.096 PRESSAVG: 48672500 -37.2545 -26.1092 37.1575 -26.1092 29.9497 -8.57368 37.1575 -8.57368 45.6338 GPRESSAVG: 48672500 -35.6384 -25.0273 37.0846 -26.5112 30.0028 -7.20477 35.5591 -8.65442 43.9653 TIMING: 48672500 CPU: 52551.2, 0.00844944/step Wall: 52551.2, 0.00844944/step, 3.11573 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48672500 1810.2195 10329.1170 6923.0931 92.9439 -67753.5125 -587.2525 0.0000 0.0000 21793.8687 -27391.5229 308.0277 -49185.3916 -27225.7391 309.0552 62.3722 72.5681 311192.5683 12.7763 12.7765 PRESSURE: 48673000 -276.599 -101.117 163.945 -101.117 -62.6812 -87.2571 163.945 -87.2571 578.473 GPRESSURE: 48673000 -250.975 -172.57 -66.204 -44.0546 52.7296 -160.238 23.4222 -52.1559 507.542 PRESSAVG: 48673000 8.46428 11.1466 -18.6647 11.1466 33.3229 35.2299 -18.6647 35.2299 19.9014 GPRESSAVG: 48673000 7.73621 10.0121 -19.2669 11.8384 33.9447 35.7597 -20.6287 34.143 21.5956 TIMING: 48673000 CPU: 52555.4, 0.00839572/step Wall: 52555.4, 0.00839572/step, 3.09476 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48673000 1872.6694 10300.8007 6923.8741 79.5642 -67840.8202 -476.0288 0.0000 0.0000 21816.0674 -27323.8731 308.3415 -49139.9405 -27151.1370 309.0206 79.7311 103.0987 310600.5788 20.5629 21.0922 PRESSURE: 48673500 5.86682 138.969 -305.183 138.969 391.543 -322.738 -305.183 -322.738 682.639 GPRESSURE: 48673500 -46.576 118.247 -264.439 292.644 551.04 -212.316 -31.1658 -426.486 640.469 PRESSAVG: 48673500 -64.4566 37.4043 7.05231 37.4043 53.9543 3.45522 7.05231 3.45522 -5.72556 GPRESSAVG: 48673500 -65.3916 37.3506 6.85788 36.4983 54.4428 1.99705 5.38469 5.8003 -9.3242 TIMING: 48673500 CPU: 52559.6, 0.008409/step Wall: 52559.6, 0.008409/step, 3.09848 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48673500 1840.5729 10344.8344 6883.3098 89.7562 -68088.5229 -393.4996 0.0000 0.0000 21948.8542 -27374.6951 310.2183 -49323.5493 -27205.6077 309.8356 360.0160 381.6445 310023.3370 -5.4093 -6.7576 LDB: ============= START OF LOAD BALANCING ============== 52561.5 LDB: ============== END OF LOAD BALANCING =============== 52561.5 LDB: =============== DONE WITH MIGRATION ================ 52561.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52561.9 LDB: Largest compute 89 load 0.039906 is 13.3% of average load 0.300996 LDB: Average compute 0.010258 is 3.4% of average load 0.300996 LDB: TIME 52561.9 LOAD: AVG 0.300996 MAX 0.326271 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52561.9 LOAD: AVG 0.300996 MAX 0.326271 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52561.9 LOAD: AVG 0.300996 MAX 0.316934 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52561.9 LDB: =============== DONE WITH MIGRATION ================ 52561.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48674000 1315.19 -96.9044 -182.866 -96.9044 325.004 332.251 -182.866 332.251 -62.0059 GPRESSURE: 48674000 1247.4 -226.999 -164.11 8.57777 362.782 367.199 -150.094 170.784 0.981976 PRESSAVG: 48674000 -60.6226 39.1533 15.8026 39.1533 50.3445 20.1787 15.8026 20.1787 -12.6395 GPRESSAVG: 48674000 -60.1496 40.9106 16.6644 40.4657 48.189 18.1622 16.1184 21.0681 -13.3816 TIMING: 48674000 CPU: 52563.8, 0.00846531/step Wall: 52563.8, 0.00846531/step, 3.11805 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48674000 1892.7904 10362.1570 6964.7892 98.8443 -67789.2165 -603.2427 0.0000 0.0000 22001.6750 -27072.2033 310.9648 -49073.8783 -26899.6426 310.6800 526.0623 537.0551 311092.7673 -7.6392 -8.4474 PRESSURE: 48674500 457.007 44.7117 -27.2158 44.7117 161.709 -230.901 -27.2158 -230.901 109.937 GPRESSURE: 48674500 424.268 205.476 69.9083 114.583 316.295 -331.63 -369.8 -68.1419 57.1519 PRESSAVG: 48674500 38.026 84.1369 -23.0043 84.1369 -43.0187 -76.8614 -23.0043 -76.8614 -27.1172 GPRESSAVG: 48674500 37.0709 84.3988 -21.8036 82.6733 -42.6322 -77.753 -26.0287 -74.6238 -26.3803 TIMING: 48674500 CPU: 52568, 0.00845767/step Wall: 52568, 0.00845767/step, 3.11407 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48674500 1916.0699 10402.9249 6883.4369 89.5813 -68153.0216 -310.3013 0.0000 0.0000 22015.9714 -27155.3384 311.1669 -49171.3098 -26980.4893 311.7548 242.8842 265.9051 311422.5236 -10.7033 -10.6472 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 468.719 307.739 -122.679 307.739 -327.406 -159.281 -122.679 -159.281 103.527 GPRESSURE: 48675000 325.051 292.6 -96.9906 261.198 -211.634 -235.921 -43.9667 -136.479 157.914 PRESSAVG: 48675000 22.6541 106.31 -38.8245 106.31 -41.7009 -62.4762 -38.8245 -62.4762 14.7 GPRESSAVG: 48675000 21.3757 107.006 -40.3476 106.792 -40.2825 -62.7994 -37.8202 -62.3568 16.3107 TIMING: 48675000 CPU: 52572.3, 0.00859679/step Wall: 52572.3, 0.00859679/step, 3.16409 hours remaining, 3881.757812 MB of memory 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 1837.2379 10381.3073 6899.1673 91.4185 -67483.3720 -812.8127 0.0000 0.0000 21999.4044 -27087.6491 310.9327 -49087.0535 -26914.1477 311.3435 81.6134 90.4436 311068.6229 -1.4489 -0.8654 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48675000 LDB: ============= START OF LOAD BALANCING ============== 52575.2 LDB: ============== END OF LOAD BALANCING =============== 52575.2 LDB: =============== DONE WITH MIGRATION ================ 52575.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52575.5 LDB: Largest compute 89 load 0.040686 is 13.6% of average load 0.300220 LDB: Average compute 0.010268 is 3.4% of average load 0.300220 LDB: TIME 52575.5 LOAD: AVG 0.30022 MAX 0.321982 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52575.5 LOAD: AVG 0.30022 MAX 0.321982 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52575.5 LOAD: AVG 0.30022 MAX 0.316235 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52575.5 LDB: =============== DONE WITH MIGRATION ================ 52575.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48675500 101.943 164.647 -55.614 164.647 -643.825 118.56 -55.614 118.56 845.168 GPRESSURE: 48675500 45.6474 291.666 123.51 113.635 -489.397 141.803 -180.915 -19.2569 820.603 PRESSAVG: 48675500 16.3469 71.9399 4.48791 71.9399 -7.32024 -44.9345 4.48791 -44.9345 -23.156 GPRESSAVG: 48675500 14.7968 70.0901 4.59353 73.4642 -5.24231 -45.3173 5.59961 -43.7902 -21.8723 TIMING: 48675500 CPU: 52576.6, 0.00848729/step Wall: 52576.6, 0.00848729/step, 3.12261 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48675500 1879.9204 10450.3064 6888.2104 95.9019 -67741.7182 -631.0437 0.0000 0.0000 21991.8126 -27066.6103 310.8254 -49058.4229 -26904.2230 311.1057 101.0951 125.6180 310761.9591 -4.7098 -4.1059 PRESSURE: 48676000 209.431 -149.109 -37.7183 -149.109 113.122 -164.125 -37.7183 -164.125 261.156 GPRESSURE: 48676000 217.918 -312.25 76.7389 -121.726 194.501 -61.1993 -260.855 -97.4688 213.133 PRESSAVG: 48676000 -41.916 24.7396 -0.190543 24.7396 55.9069 -34.6169 -0.190543 -34.6169 -16.2498 GPRESSAVG: 48676000 -41.4451 24.7636 -0.581952 23.399 54.0253 -34.1589 -0.260675 -35.6237 -16.9035 TIMING: 48676000 CPU: 52580.8, 0.00845206/step Wall: 52580.8, 0.00845206/step, 3.10848 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48676000 1855.3673 10380.1107 6825.5950 87.3698 -67676.9239 -550.7656 0.0000 0.0000 22077.1950 -27002.0519 312.0322 -49079.2468 -26824.7207 311.4073 194.5697 208.5174 311969.9066 -0.7530 -1.4411 PRESSURE: 48676500 -103.853 -90.3374 110.959 -90.3374 -140.575 -7.67511 110.959 -7.67511 -422.005 GPRESSURE: 48676500 -27.5202 -174.818 154.611 -61.8959 -33.3397 110.27 60.5369 -80.3387 -497.521 PRESSAVG: 48676500 -15.6467 16.5115 -53.2466 16.5115 -13.0882 -50.142 -53.2466 -50.142 -20.3492 GPRESSAVG: 48676500 -15.669 16.1245 -52.2069 16.625 -11.9933 -49.6245 -53.6607 -49.0995 -21.058 TIMING: 48676500 CPU: 52585, 0.00844679/step Wall: 52585, 0.00844679/step, 3.10537 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48676500 1895.1430 10312.3961 6907.2180 92.9697 -67661.6420 -469.9341 0.0000 0.0000 21869.7023 -27054.1469 309.0995 -48923.8492 -26876.5702 310.6052 -222.1442 -186.1271 312798.1470 -16.3614 -16.2401 LDB: ============= START OF LOAD BALANCING ============== 52588.7 LDB: ============== END OF LOAD BALANCING =============== 52588.7 LDB: =============== DONE WITH MIGRATION ================ 52588.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52589 LDB: Largest compute 1150 load 0.040664 is 13.5% of average load 0.300804 LDB: Average compute 0.010258 is 3.4% of average load 0.300804 LDB: TIME 52589 LOAD: AVG 0.300804 MAX 0.324805 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52589 LOAD: AVG 0.300804 MAX 0.324805 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52589 LOAD: AVG 0.300804 MAX 0.317286 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52589 LDB: =============== DONE WITH MIGRATION ================ 52589 Info: useSync: 1 useProxySync: 0 PRESSURE: 48677000 -199.22 -167.128 -212.886 -167.128 -463.303 157.196 -212.886 157.196 -70.7061 GPRESSURE: 48677000 -348.772 -32.7142 -361.786 -258.541 -341.074 122.508 -226.992 137.984 -73.4577 PRESSAVG: 48677000 61.8517 32.4887 42.5783 32.4887 33.3636 36.3694 42.5783 36.3694 -5.64852 GPRESSAVG: 48677000 62.2602 33.3398 41.0641 32.6735 34.015 35.4368 43.2843 36.0752 -4.812 TIMING: 48677000 CPU: 52589.3, 0.00844829/step Wall: 52589.3, 0.00844829/step, 3.10475 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48677000 1866.1428 10375.9350 6888.1759 82.9714 -67868.3842 -527.3438 0.0000 0.0000 21917.5399 -27264.9630 309.7757 -49182.5029 -27084.0127 311.3936 -244.4097 -254.4346 311290.5600 29.8556 30.4877 PRESSURE: 48677500 -230.73 392.04 185.449 392.04 138.076 73.3919 185.449 73.3919 -486.016 GPRESSURE: 48677500 -151.974 293.681 266.533 369.99 155.025 67.5345 171.901 88.61 -505.884 PRESSAVG: 48677500 13.1614 46.8669 23.4238 46.8669 -47.0182 30.6269 23.4238 30.6269 14.5293 GPRESSAVG: 48677500 14.7228 48.1158 23.1943 47.0671 -47.9224 29.3931 24.6486 31.0072 15.5247 TIMING: 48677500 CPU: 52593.5, 0.00853741/step Wall: 52593.5, 0.00853741/step, 3.13631 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48677500 1914.9299 10310.0879 6849.8792 75.8671 -67755.0126 -532.6358 0.0000 0.0000 22028.4241 -27108.4602 311.3429 -49136.8843 -26932.1367 310.1522 -192.8897 -167.6108 312525.3302 -6.4425 -5.8916 PRESSURE: 48678000 -311.388 -196.007 -3.23835 -196.007 -139.867 194.662 -3.23835 194.662 107.43 GPRESSURE: 48678000 -338.132 -42.8425 136.018 -83.0212 -45.4938 155.783 -82.3884 247.315 86.8987 PRESSAVG: 48678000 25.6395 77.0118 -12.4491 77.0118 -28.3152 -14.7798 -12.4491 -14.7798 12.166 GPRESSAVG: 48678000 25.971 76.5967 -10.0073 77.0194 -28.7711 -16.5136 -13.738 -13.1823 10.64 TIMING: 48678000 CPU: 52597.8, 0.00847495/step Wall: 52597.8, 0.00847495/step, 3.11219 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48678000 1892.2772 10322.4237 6913.4360 75.6582 -67724.9909 -355.1132 0.0000 0.0000 22093.9241 -26782.3848 312.2686 -48876.3089 -26601.2132 311.3050 -114.6082 -98.9092 311654.4750 3.1634 2.6133 LDB: ============= START OF LOAD BALANCING ============== 52602.3 LDB: ============== END OF LOAD BALANCING =============== 52602.3 LDB: =============== DONE WITH MIGRATION ================ 52602.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52602.6 LDB: Largest compute 3033 load 0.043593 is 14.5% of average load 0.300082 LDB: Average compute 0.010252 is 3.4% of average load 0.300082 LDB: TIME 52602.6 LOAD: AVG 0.300082 MAX 0.325566 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52602.6 LOAD: AVG 0.300082 MAX 0.325566 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52602.6 LOAD: AVG 0.300082 MAX 0.316452 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52602.6 LDB: =============== DONE WITH MIGRATION ================ 52602.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48678500 429.058 447.064 488.472 447.064 219.748 -183.144 488.472 -183.144 861.546 GPRESSURE: 48678500 498.669 326.969 484.305 287.99 304.052 -154.155 529.488 -65.1854 726.823 PRESSAVG: 48678500 45.2613 29.1764 -5.97606 29.1764 4.06327 2.43478 -5.97606 2.43478 -17.7013 GPRESSAVG: 48678500 46.5732 25.9874 -6.81221 27.1017 2.17341 1.34039 -5.69378 2.43431 -17.5932 TIMING: 48678500 CPU: 52602, 0.00853465/step Wall: 52602, 0.00853465/step, 3.13293 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48678500 1823.0695 10385.3382 6867.6410 85.3164 -67869.1926 -475.2253 0.0000 0.0000 21884.0819 -27298.9709 309.3028 -49183.0528 -27115.9263 310.9542 503.4507 509.8478 311540.8708 10.5411 10.3845 PRESSURE: 48679000 236.266 362.208 -541.537 362.208 -426.051 340.431 -541.537 340.431 -50.2113 GPRESSURE: 48679000 -10.52 418.505 -341.736 225.751 -240.783 292.24 -531.267 367.644 158.694 PRESSAVG: 48679000 -29.91 10.9762 -9.56352 10.9762 32.2156 -7.29561 -9.56352 -7.29561 16.3854 GPRESSAVG: 48679000 -28.4335 11.3463 -9.41439 13.3917 31.5977 -5.23577 -10.7795 -5.0518 17.1093 TIMING: 48679000 CPU: 52606.2, 0.00843526/step Wall: 52606.2, 0.00843526/step, 3.09527 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48679000 1878.8066 10320.9574 6854.4924 77.1865 -67869.3585 -569.8013 0.0000 0.0000 22019.7502 -27287.9667 311.2203 -49307.7169 -27110.3717 310.3367 -79.9988 -30.8698 311351.8757 6.2303 6.7578 PRESSURE: 48679500 73.7417 -139.384 295.885 -139.384 84.7779 -125.834 295.885 -125.834 -187.921 GPRESSURE: 48679500 283.852 -137.867 45.9563 -285.103 76.9875 -180.963 332.835 -166.138 -332.236 PRESSAVG: 48679500 -5.14389 0.520729 12.5805 0.520729 91.9431 -28.6312 12.5805 -28.6312 5.56129 GPRESSAVG: 48679500 -2.33693 2.29211 11.9551 -0.682202 91.0319 -28.9108 11.5794 -29.4308 4.88925 TIMING: 48679500 CPU: 52610.5, 0.00842094/step Wall: 52610.5, 0.00842094/step, 3.08885 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48679500 1855.2702 10400.4371 6913.4284 87.9274 -67794.8441 -489.1843 0.0000 0.0000 22119.6902 -26907.2750 312.6328 -49026.9652 -26737.1067 310.6870 -9.8004 9.5343 311238.5205 30.7868 31.1947 LDB: ============= START OF LOAD BALANCING ============== 52615.8 LDB: ============== END OF LOAD BALANCING =============== 52615.8 LDB: =============== DONE WITH MIGRATION ================ 52615.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52616.1 LDB: Largest compute 248 load 0.040609 is 13.5% of average load 0.300514 LDB: Average compute 0.010264 is 3.4% of average load 0.300514 LDB: TIME 52616.1 LOAD: AVG 0.300514 MAX 0.326458 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52616.2 LOAD: AVG 0.300514 MAX 0.326458 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52616.2 LOAD: AVG 0.300514 MAX 0.315715 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52616.2 LDB: =============== DONE WITH MIGRATION ================ 52616.2 Info: useSync: 1 useProxySync: 0 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 -70.7404 21.8965 -52.9076 21.8965 -96.9864 -47.1028 -52.9076 -47.1028 -2.18697 GPRESSURE: 48680000 188.096 47.2279 97.9776 185.933 -200.154 163.281 -177.448 -124.457 -46.602 PRESSAVG: 48680000 -3.53089 97.7563 -34.0662 97.7563 66.3819 -18.5897 -34.0662 -18.5897 19.4692 GPRESSAVG: 48680000 -3.31428 99.5114 -31.9769 97.1281 69.3073 -16.5292 -31.2213 -18.099 19.6148 TIMING: 48680000 CPU: 52614.7, 0.00849721/step Wall: 52614.7, 0.00849721/step, 3.11564 hours remaining, 3881.757812 MB of memory 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 1911.7625 10369.3721 6909.0428 88.0118 -67607.9182 -776.2337 0.0000 0.0000 21966.9367 -27139.0260 310.4738 -49105.9627 -26961.1659 311.2740 -56.6379 -19.5533 310382.2509 27.4401 28.5359 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48680000 PRESSURE: 48680500 -270.629 302.727 -254.339 302.727 -19.3061 -249.183 -254.339 -249.183 273.859 GPRESSURE: 48680500 -249.209 114.483 -274.01 358.268 -12.7768 -162.152 -265.114 -247.897 244.86 PRESSAVG: 48680500 -70.7561 48.789 3.1466 48.789 58.8575 19.7867 3.1466 19.7867 -14.7451 GPRESSAVG: 48680500 -71.9995 47.9689 2.19799 53.0899 58.4161 20.6478 1.47245 16.987 -12.9269 TIMING: 48680500 CPU: 52618.9, 0.0084222/step Wall: 52618.9, 0.0084222/step, 3.08697 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48680500 1915.6891 10356.1321 6925.1286 89.6018 -67682.1213 -608.2982 0.0000 0.0000 21785.3549 -27218.5130 307.9074 -49003.8680 -27054.3106 311.1622 -5.3585 -5.7086 310845.7256 -8.8812 -8.8367 PRESSURE: 48681000 -23.4772 49.3065 -131.428 49.3065 142.039 -285.714 -131.428 -285.714 -661.114 GPRESSURE: 48681000 297.996 -1.49806 -158.581 65.4684 83.7658 -183.816 -27.6887 -418.902 -876.321 PRESSAVG: 48681000 -21.0295 29.071 27.2351 29.071 14.0495 2.66549 27.2351 2.66549 -17.903 GPRESSAVG: 48681000 -22.2306 30.531 26.2958 29.2481 13.9098 4.08506 30.5394 1.80802 -19.5611 TIMING: 48681000 CPU: 52623.2, 0.0084672/step Wall: 52623.2, 0.0084672/step, 3.10229 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48681000 1899.4438 10320.9237 6857.4319 83.3429 -67631.7942 -645.4694 0.0000 0.0000 21849.0007 -27267.1206 308.8070 -49116.1213 -27098.9456 310.9546 -180.8506 -164.8533 310244.6160 -8.2943 -9.2940 PRESSURE: 48681500 -476.455 -3.25245 655.359 -3.25245 -250.909 171.219 655.359 171.219 41.927 GPRESSURE: 48681500 -474.377 83.5888 596.963 -86.5879 -205.592 158.947 586.062 36.3452 42.0344 PRESSAVG: 48681500 -85.0691 7.91267 -66.3841 7.91267 95.498 56.3127 -66.3841 56.3127 -19.5401 GPRESSAVG: 48681500 -85.5998 8.04717 -66.8951 7.75501 96.0643 56.4823 -68.0648 54.4633 -18.0195 TIMING: 48681500 CPU: 52627.4, 0.0085023/step Wall: 52627.4, 0.0085023/step, 3.11397 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48681500 1824.9982 10320.3931 6913.1987 91.0802 -67430.6716 -820.4061 0.0000 0.0000 22221.6528 -26879.7546 314.0739 -49101.4074 -26691.8121 311.4984 -228.4793 -212.6450 311422.9427 -3.0371 -2.5184 LDB: ============= START OF LOAD BALANCING ============== 52629.4 LDB: ============== END OF LOAD BALANCING =============== 52629.4 LDB: =============== DONE WITH MIGRATION ================ 52629.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52629.7 LDB: Largest compute 145 load 0.041085 is 13.7% of average load 0.300420 LDB: Average compute 0.010260 is 3.4% of average load 0.300420 LDB: TIME 52629.7 LOAD: AVG 0.30042 MAX 0.325046 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52629.7 LOAD: AVG 0.30042 MAX 0.325046 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52629.7 LOAD: AVG 0.30042 MAX 0.316871 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52629.7 LDB: =============== DONE WITH MIGRATION ================ 52629.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48682000 608.41 -23.8234 322.224 -23.8234 868.42 -68.4515 322.224 -68.4515 292.298 GPRESSURE: 48682000 587.9 15.0453 234.525 5.53782 814.502 -98.0466 365.268 -63.2791 373.341 PRESSAVG: 48682000 1.3727 -35.1304 -19.8966 -35.1304 -26.9357 21.9177 -19.8966 21.9177 19.2689 GPRESSAVG: 48682000 1.78461 -36.1026 -19.4007 -35.585 -25.4681 21.9958 -20.386 22.9478 18.7246 TIMING: 48682000 CPU: 52631.6, 0.00848488/step Wall: 52631.6, 0.00848489/step, 3.10641 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48682000 1832.6921 10459.5208 6869.9445 76.2966 -68297.8024 -214.3356 0.0000 0.0000 22052.3604 -27221.3237 311.6812 -49273.6841 -27048.6747 311.0893 589.7092 591.9145 311286.4427 -2.0980 -1.6530 PRESSURE: 48682500 258.654 13.3388 70.1204 13.3388 103.935 -182.062 70.1204 -182.062 173.454 GPRESSURE: 48682500 343.875 25.3699 204.261 -35.1473 -1.48537 -169.526 188.731 -55.6842 163.759 PRESSAVG: 48682500 52.9569 29.6735 -90.2778 29.6735 -31.9186 -14.9351 -90.2778 -14.9351 -17.9682 GPRESSAVG: 48682500 51.9163 28.3073 -89.1069 30.0195 -30.8388 -14.846 -92.0973 -14.029 -17.6904 TIMING: 48682500 CPU: 52635.9, 0.00842595/step Wall: 52635.9, 0.00842595/step, 3.08366 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48682500 1883.2031 10442.6775 6900.9944 82.1996 -67956.3004 -502.5648 0.0000 0.0000 21875.3044 -27274.4862 309.1787 -49149.7906 -27109.4396 310.9543 178.6808 168.7161 311474.8492 1.0233 1.1290 PRESSURE: 48683000 -675.347 -274.218 198.124 -274.218 -26.6894 255.391 198.124 255.391 -277.714 GPRESSURE: 48683000 -666.742 -228.378 385.391 -111.039 61.4217 358.365 70.8115 242.261 -275.477 PRESSAVG: 48683000 68.9576 33.6019 -29.9399 33.6019 -18.7775 -16.763 -29.9399 -16.763 -13.2312 GPRESSAVG: 48683000 69.326 32.332 -30.7748 31.0056 -20.1422 -17.8284 -29.3086 -15.7322 -13.3625 TIMING: 48683000 CPU: 52640.1, 0.00842147/step Wall: 52640.1, 0.00842147/step, 3.08085 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48683000 1868.0694 10403.9760 6902.1621 93.2651 -67784.4689 -628.1010 0.0000 0.0000 21985.4592 -27159.6381 310.7356 -49145.0973 -26988.5254 310.6180 -326.5836 -293.5991 312604.6536 12.3163 11.9404 LDB: ============= START OF LOAD BALANCING ============== 52642.9 LDB: ============== END OF LOAD BALANCING =============== 52642.9 LDB: =============== DONE WITH MIGRATION ================ 52642.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52643.2 LDB: Largest compute 2942 load 0.042417 is 14.1% of average load 0.299836 LDB: Average compute 0.010239 is 3.4% of average load 0.299836 LDB: TIME 52643.2 LOAD: AVG 0.299836 MAX 0.324647 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52643.2 LOAD: AVG 0.299836 MAX 0.324647 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52643.2 LOAD: AVG 0.299836 MAX 0.315986 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52643.2 LDB: =============== DONE WITH MIGRATION ================ 52643.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48683500 -181.332 -115.048 403.293 -115.048 -474.557 -98.2411 403.293 -98.2411 -546.316 GPRESSURE: 48683500 -227.474 -36.3764 332.561 0.233587 -387.136 -197.589 375.002 -56.2287 -536.58 PRESSAVG: 48683500 -63.0545 18.526 29.8703 18.526 66.8414 -52.7962 29.8703 -52.7962 -8.93381 GPRESSAVG: 48683500 -62.6389 20.1572 26.4675 19.5166 65.6917 -49.8864 31.1329 -52.778 -8.13689 TIMING: 48683500 CPU: 52644.3, 0.00841693/step Wall: 52644.3, 0.00841693/step, 3.07803 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48683500 1921.7639 10509.0089 6871.2700 81.0612 -68078.2099 -424.1464 0.0000 0.0000 21924.5479 -27194.7044 309.8747 -49119.2523 -27025.5610 311.3949 -400.7349 -383.7302 312705.7680 -1.7157 -1.6947 PRESSURE: 48684000 512.496 -40.9703 68.5391 -40.9703 1007.79 -239.032 68.5391 -239.032 367.422 GPRESSURE: 48684000 488.501 42.8192 87.2895 -101.543 1014.46 -226.189 19.625 -44.9134 371.064 PRESSAVG: 48684000 16.9358 55.7863 -23.4186 55.7863 39.713 57.8569 -23.4186 57.8569 -11.3967 GPRESSAVG: 48684000 16.8611 55.876 -22.8074 57.8738 39.6561 58.1443 -23.4062 58.1161 -12.8803 TIMING: 48684000 CPU: 52648.5, 0.00839242/step Wall: 52648.5, 0.00839242/step, 3.0679 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48684000 1788.8788 10523.6301 6877.3478 83.5115 -67992.5903 -488.0516 0.0000 0.0000 21830.3832 -27376.8904 308.5438 -49207.2736 -27204.4679 309.1088 629.2350 624.6760 311170.2328 15.0840 14.5456 PRESSURE: 48684500 -412.706 370.295 -78.5482 370.295 323.597 294.361 -78.5482 294.361 -305.761 GPRESSURE: 48684500 -224.158 136.178 -47.7386 546.63 287.766 103.177 -132.519 236.8 -412.904 PRESSAVG: 48684500 -35.2188 68.9276 -15.5356 68.9276 33.4072 18.9483 -15.5356 18.9483 23.6766 GPRESSAVG: 48684500 -34.0683 67.6355 -15.718 69.1642 32.5107 17.8115 -17.0449 19.5051 23.1501 TIMING: 48684500 CPU: 52652.7, 0.00841315/step Wall: 52652.7, 0.00841315/step, 3.0743 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48684500 1898.2212 10298.1001 6887.6705 77.3614 -67850.2585 -591.7563 0.0000 0.0000 21947.1291 -27333.5324 310.1939 -49280.6615 -27156.1501 310.3203 -131.6232 -116.4321 311611.2742 7.2883 7.1975 LDB: ============= START OF LOAD BALANCING ============== 52656.3 LDB: ============== END OF LOAD BALANCING =============== 52656.3 LDB: =============== DONE WITH MIGRATION ================ 52656.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52656.7 LDB: Largest compute 130 load 0.043811 is 14.6% of average load 0.300310 LDB: Average compute 0.010241 is 3.4% of average load 0.300310 LDB: TIME 52656.7 LOAD: AVG 0.30031 MAX 0.321543 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52656.7 LOAD: AVG 0.30031 MAX 0.321543 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52656.7 LOAD: AVG 0.30031 MAX 0.31676 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52656.7 LDB: =============== DONE WITH MIGRATION ================ 52656.7 Info: useSync: 1 useProxySync: 0 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 176.978 327.924 360.113 327.924 -582.43 -209.585 360.113 -209.585 -356.588 GPRESSURE: 48685000 167.842 252.653 351.179 295.769 -512.729 -139.357 417.914 -212.1 -332.271 PRESSAVG: 48685000 -52.756 38.1011 -4.42228 38.1011 64.349 13.5574 -4.42228 13.5574 -11.745 GPRESSAVG: 48685000 -53.2572 35.6236 -5.04091 36.4816 64.7842 12.5266 -4.9652 15.6603 -11.3462 TIMING: 48685000 CPU: 52656.9, 0.00849263/step Wall: 52656.9, 0.00849263/step, 3.10217 hours remaining, 3881.757812 MB of memory 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 1900.2071 10366.7987 6929.4349 83.2095 -67890.2314 -563.7928 0.0000 0.0000 21847.7878 -27326.5862 308.7898 -49174.3740 -27146.9578 309.9232 -254.0134 -225.7192 311308.9718 -0.0507 0.0603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48685000 PRESSURE: 48685500 -414.11 30.1226 -123.456 30.1226 21.9051 -1.11366 -123.456 -1.11366 -314.409 GPRESSURE: 48685500 -276.897 195.959 139.692 -83.0959 7.20681 34.5257 -80.7398 -122.245 -381.343 PRESSAVG: 48685500 -10.1228 24.1224 -46.4967 24.1224 2.36733 -70.6738 -46.4967 -70.6738 16.6828 GPRESSAVG: 48685500 -12.1233 23.1038 -45.1451 24.7407 2.09411 -68.7289 -47.1622 -72.6343 18.0472 TIMING: 48685500 CPU: 52661.2, 0.00845115/step Wall: 52661.2, 0.00845115/step, 3.08584 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48685500 1873.3110 10384.2220 6887.5663 74.4524 -68058.9722 -596.0805 0.0000 0.0000 21937.8731 -27497.6280 310.0631 -49435.5011 -27329.7915 309.4554 -235.5379 -217.0110 311234.3631 2.9758 2.6727 PRESSURE: 48686000 370.06 7.24321 -183.776 7.24321 47.3127 -371.096 -183.776 -371.096 -519.859 GPRESSURE: 48686000 321.932 16.8501 -62.2177 160.103 163.115 -275.508 -219.05 -465.192 -581.577 PRESSAVG: 48686000 5.53989 70.4502 -12.7927 70.4502 -25.8779 -47.4679 -12.7927 -47.4679 -5.79649 GPRESSAVG: 48686000 3.70808 69.613 -12.0733 69.5708 -24.818 -48.717 -13.4578 -46.6057 -5.38376 TIMING: 48686000 CPU: 52665.4, 0.0084108/step Wall: 52665.4, 0.0084108/step, 3.06994 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48686000 1844.9870 10397.7456 6878.5718 88.3854 -67922.4139 -538.4030 0.0000 0.0000 21738.9852 -27512.1419 307.2520 -49251.1271 -27334.2971 308.9835 -34.1622 -32.1764 310914.8302 -8.7115 -8.8312 LDB: ============= START OF LOAD BALANCING ============== 52669.9 LDB: ============== END OF LOAD BALANCING =============== 52669.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 52669.9 LDB: ============= START OF LOAD BALANCING ============== 52670.2 LDB: Largest compute 3088 load 0.040790 is 13.6% of average load 0.300633 LDB: Average compute 0.010229 is 3.4% of average load 0.300633 LDB: TIME 52670.2 LOAD: AVG 0.300633 MAX 0.32688 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52670.2 LOAD: AVG 0.300633 MAX 0.32688 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52670.2 LOAD: AVG 0.300633 MAX 0.317101 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52670.2 LDB: =============== DONE WITH MIGRATION ================ 52670.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48686500 -189.173 -101.687 65.48 -101.687 -488.411 -125.409 65.48 -125.409 67.4209 GPRESSURE: 48686500 -251.548 -72.2762 271.54 35.9529 -443.244 -360.269 204.079 34.4835 155.653 PRESSAVG: 48686500 39.7343 43.6913 39.1212 43.6913 -58.3216 -17.7741 39.1212 -17.7741 -29.9525 GPRESSAVG: 48686500 37.5339 45.5124 38.6078 44.8569 -57.923 -18.2854 39.865 -17.6697 -30.3904 TIMING: 48686500 CPU: 52669.6, 0.00844666/step Wall: 52669.6, 0.00844666/step, 3.08186 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48686500 1862.8658 10298.8387 6884.1048 68.1581 -67983.6548 -502.8718 0.0000 0.0000 21993.2519 -27379.3074 310.8458 -49372.5593 -27214.7136 309.3392 -203.3876 -179.7129 311755.1131 -16.1799 -16.9265 PRESSURE: 48687000 23.0826 -58.1776 500.009 -58.1776 202.174 -434.151 500.009 -434.151 92.7687 GPRESSURE: 48687000 16.7074 -91.4167 225.175 -19.9592 249.609 -418.616 608.021 -334.151 140.67 PRESSAVG: 48687000 -18.3371 -1.68472 -36.1454 -1.68472 22.6654 -6.67426 -36.1454 -6.67426 20.1126 GPRESSAVG: 48687000 -18.808 -3.99358 -37.8527 -1.78882 22.4757 -7.48009 -35.2659 -5.42351 20.9171 TIMING: 48687000 CPU: 52673.8, 0.00847386/step Wall: 52673.8, 0.00847386/step, 3.09061 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48687000 1852.4163 10329.5950 6870.8021 98.4974 -67775.6470 -583.4678 0.0000 0.0000 21886.0300 -27321.7740 309.3303 -49207.8040 -27147.5416 309.3310 106.0084 135.6622 310345.4246 8.1470 8.1949 PRESSURE: 48687500 16.0096 37.6856 87.6797 37.6856 336.41 -375.708 87.6797 -375.708 96.8196 GPRESSURE: 48687500 147.128 -272.572 45.621 12.7524 405.823 -470.551 123.464 -327.89 -10.7761 PRESSAVG: 48687500 -15.1511 6.15214 -27.0426 6.15214 15.5593 -30.3436 -27.0426 -30.3436 12.0482 GPRESSAVG: 48687500 -15.4291 5.8564 -26.7695 4.58967 14.3553 -31.1188 -26.5218 -29.3694 12.6109 TIMING: 48687500 CPU: 52678, 0.00838506/step Wall: 52678, 0.00838506/step, 3.05705 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48687500 1855.6709 10260.4134 6851.1904 80.5087 -67877.8837 -429.4787 0.0000 0.0000 21766.9846 -27492.5945 307.6478 -49259.5791 -27322.3080 309.7137 149.7464 180.7248 311793.8311 4.1521 3.8457 LDB: ============= START OF LOAD BALANCING ============== 52683.4 LDB: ============== END OF LOAD BALANCING =============== 52683.4 LDB: =============== DONE WITH MIGRATION ================ 52683.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52683.7 LDB: Largest compute 1400 load 0.042000 is 14.0% of average load 0.299821 LDB: Average compute 0.010241 is 3.4% of average load 0.299821 LDB: TIME 52683.7 LOAD: AVG 0.299821 MAX 0.322717 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52683.7 LOAD: AVG 0.299821 MAX 0.322717 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52683.7 LOAD: AVG 0.299821 MAX 0.316035 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52683.7 LDB: =============== DONE WITH MIGRATION ================ 52683.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48688000 -134.034 55.5495 371.909 55.5495 -146.151 -250.078 371.909 -250.078 -765.243 GPRESSURE: 48688000 -55.0703 -66.394 221.392 -18.4537 -226.434 -151.925 556.949 -233.604 -721.737 PRESSAVG: 48688000 -37.2146 1.52713 6.54097 1.52713 52.1184 14.8686 6.54097 14.8686 1.29166 GPRESSAVG: 48688000 -35.3462 0.462825 4.6433 1.60854 51.8237 14.0136 6.28825 14.2881 0.56448 TIMING: 48688000 CPU: 52682.3, 0.00852817/step Wall: 52682.3, 0.00852817/step, 3.10804 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48688000 1904.6475 10297.4183 6844.1819 96.7607 -67986.2807 -439.9400 0.0000 0.0000 21953.9221 -27329.2901 310.2899 -49283.2122 -27146.7823 309.2475 -348.4760 -334.4137 311004.3583 5.3985 5.6807 PRESSURE: 48688500 70.3645 401.154 12.3425 401.154 391.435 211.141 12.3425 211.141 323.956 GPRESSURE: 48688500 -66.8928 211.939 -165.709 265.45 363.158 61.4758 -46.1176 148.176 478.718 PRESSAVG: 48688500 42.9786 45.1781 -14.1997 45.1781 -7.06922 -38.6835 -14.1997 -38.6835 8.12027 GPRESSAVG: 48688500 43.3474 43.7987 -13.8201 45.016 -8.13877 -39.1304 -14.4168 -40.6558 8.88654 TIMING: 48688500 CPU: 52686.5, 0.00844709/step Wall: 52686.5, 0.00844709/step, 3.07732 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48688500 1846.2058 10336.9106 6847.5875 77.8903 -67642.9124 -638.1213 0.0000 0.0000 21862.7292 -27309.7104 309.0010 -49172.4396 -27142.0293 310.5111 261.9184 258.3280 310990.2752 14.6765 14.6984 PRESSURE: 48689000 -128.414 156.403 415.518 156.403 131.152 -61.2443 415.518 -61.2443 -333.627 GPRESSURE: 48689000 -71.1811 119.812 558.186 -110.428 126.789 -57.4129 400.957 -232.675 -293.09 PRESSAVG: 48689000 -17.7898 36.3048 -26.6223 36.3048 -37.0252 -52.0033 -26.6223 -52.0033 18.5127 GPRESSAVG: 48689000 -17.6666 36.9965 -26.0557 35.589 -37.0204 -49.7237 -26.3376 -52.4557 18.7138 TIMING: 48689000 CPU: 52690.7, 0.00843594/step Wall: 52690.7, 0.00843594/step, 3.07209 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48689000 1924.2072 10438.4804 6875.2901 95.5284 -67739.2140 -659.7281 0.0000 0.0000 21834.0908 -27231.3453 308.5962 -49065.4360 -27062.4054 309.9631 -110.2966 -79.1608 310943.4159 -12.1008 -11.9911 PRESSURE: 48689500 462.285 331.464 48.1191 331.464 394.51 38.6862 48.1191 38.6862 786.207 GPRESSURE: 48689500 647.094 317.11 26.4526 252.467 246.693 -76.2056 -25.7497 115.127 743.146 PRESSAVG: 48689500 -21.3649 -1.41227 61.3513 -1.41227 46.1417 21.1047 61.3513 21.1047 14.124 GPRESSAVG: 48689500 -18.6228 -2.57903 60.0694 -2.51775 46.2772 20.0006 59.5048 20.7747 13.5394 TIMING: 48689500 CPU: 52694.9, 0.00842733/step Wall: 52694.9, 0.00842733/step, 3.06778 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48689500 1905.3647 10400.1709 6879.2343 83.5526 -68152.2177 -353.8968 0.0000 0.0000 21761.9042 -27475.8878 307.5760 -49237.7920 -27312.5872 309.9294 547.6672 545.6442 309561.1522 12.9669 13.7313 LDB: ============= START OF LOAD BALANCING ============== 52696.9 LDB: ============== END OF LOAD BALANCING =============== 52696.9 LDB: =============== DONE WITH MIGRATION ================ 52696.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52697.2 LDB: Largest compute 3237 load 0.044115 is 14.7% of average load 0.299418 LDB: Average compute 0.010252 is 3.4% of average load 0.299418 LDB: TIME 52697.2 LOAD: AVG 0.299418 MAX 0.326245 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52697.2 LOAD: AVG 0.299418 MAX 0.326245 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52697.2 LOAD: AVG 0.299418 MAX 0.315562 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52697.2 LDB: =============== DONE WITH MIGRATION ================ 52697.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48690000 WRITING COORDINATES TO RESTART FILE AT STEP 48690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48690000 271.394 216.382 73.9046 216.382 778.481 -149.51 73.9046 -149.51 715.38 GPRESSURE: 48690000 358.068 222.176 -8.87394 136.691 748.593 -26.2573 60.0311 -171.136 626.484 PRESSAVG: 48690000 42.5179 32.2861 1.90839 32.2861 -2.38972 -9.96586 1.90839 -9.96586 18.854 GPRESSAVG: 48690000 41.2014 31.9597 3.23473 33.5713 -2.57068 -11.3037 3.74996 -9.02926 19.6739 TIMING: 48690000 CPU: 52699.2, 0.00844999/step Wall: 52699.2, 0.00844999/step, 3.07486 hours remaining, 3881.757812 MB of memory 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 1885.3261 10343.8022 6831.5743 89.5739 -68005.9643 -397.6903 0.0000 0.0000 21840.7662 -27412.6118 308.6906 -49253.3781 -27247.6121 310.1210 588.4183 577.7151 310585.1971 19.6607 19.4349 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48690000 PRESSURE: 48690500 -132.626 -430.766 -241.238 -430.766 41.9156 7.53068 -241.238 7.53068 404.5 GPRESSURE: 48690500 61.095 -140.945 -117.097 -544.267 -25.5189 7.66455 -116.505 -43.2617 387.646 PRESSAVG: 48690500 -44.8154 37.4924 77.7934 37.4924 55.9356 24.2941 77.7934 24.2941 33.7737 GPRESSAVG: 48690500 -43.5884 37.7433 79.1033 36.3828 54.7334 23.8415 77.7715 24.7223 35.8608 TIMING: 48690500 CPU: 52703.4, 0.0084459/step Wall: 52703.4, 0.0084459/step, 3.0722 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48690500 1911.0955 10349.8196 6767.9251 79.9246 -67701.4405 -611.4067 0.0000 0.0000 21956.3044 -27247.7779 310.3236 -49204.0824 -27064.1401 310.0585 104.5968 141.0740 311394.4263 14.9647 15.6686 PRESSURE: 48691000 -432.731 -104.316 133.857 -104.316 -363.091 372.507 133.857 372.507 2.74077 GPRESSURE: 48691000 -635.292 26.5734 26.9263 -57.57 -240.994 203.36 257.291 132.607 100.844 PRESSAVG: 48691000 -42.2771 -8.27181 46.9278 -8.27181 45.3573 -5.65793 46.9278 -5.65793 17.6327 GPRESSAVG: 48691000 -44.0553 -8.86879 46.4076 -8.00421 44.6712 -6.92967 47.5305 -5.06114 17.7331 TIMING: 48691000 CPU: 52707.6, 0.00842609/step Wall: 52707.6, 0.00842609/step, 3.06382 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48691000 1891.7162 10312.2358 6829.7783 82.4084 -67940.3368 -500.1451 0.0000 0.0000 22048.2106 -27276.1326 311.6225 -49324.3433 -27105.6511 310.4273 -264.3604 -258.4806 311413.5475 6.9043 6.1163 LDB: ============= START OF LOAD BALANCING ============== 52710.4 LDB: ============== END OF LOAD BALANCING =============== 52710.4 LDB: =============== DONE WITH MIGRATION ================ 52710.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52710.7 LDB: Largest compute 1414 load 0.042023 is 14.0% of average load 0.299550 LDB: Average compute 0.010243 is 3.4% of average load 0.299550 LDB: TIME 52710.7 LOAD: AVG 0.29955 MAX 0.326619 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52710.8 LOAD: AVG 0.29955 MAX 0.326619 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52710.8 LOAD: AVG 0.29955 MAX 0.316024 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52710.8 LDB: =============== DONE WITH MIGRATION ================ 52710.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48691500 17.0143 92.9566 -292.497 92.9566 197.767 -140.802 -292.497 -140.802 -96.7942 GPRESSURE: 48691500 102.639 262.767 -451.105 0.675563 49.5036 -245.407 -219.544 -126.308 54.7197 PRESSAVG: 48691500 -16.2165 16.1429 35.5616 16.1429 9.46866 26.1351 35.5616 26.1351 -13.329 GPRESSAVG: 48691500 -14.5305 19.5555 36.0061 16.2846 8.16451 26.674 32.9841 24.6232 -14.2387 TIMING: 48691500 CPU: 52711.8, 0.0084727/step Wall: 52711.8, 0.0084727/step, 3.07959 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48691500 1798.5598 10344.7249 6805.0449 75.5825 -67930.5451 -506.0629 0.0000 0.0000 22049.4738 -27363.2221 311.6404 -49412.6959 -27190.2011 309.4944 39.3291 68.9540 310476.7995 -6.6923 -6.8682 PRESSURE: 48692000 385.163 100.395 100.547 100.395 173.562 276.203 100.547 276.203 670.347 GPRESSURE: 48692000 457.199 263.931 276.93 98.6453 120.846 10.4793 130.949 321.676 752.009 PRESSAVG: 48692000 30.9156 78.794 40.0761 78.794 -15.6663 -8.08663 40.0761 -8.08663 16.0106 GPRESSAVG: 48692000 29.98 76.8183 39.9963 78.6813 -15.8435 -7.32347 38.8179 -10.2533 15.6349 TIMING: 48692000 CPU: 52716, 0.00843254/step Wall: 52716, 0.00843254/step, 3.06382 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48692000 1855.7776 10410.6916 6806.2888 95.8385 -67748.2096 -663.5561 0.0000 0.0000 21962.2778 -27280.8914 310.4080 -49243.1692 -27111.8042 309.9709 409.6909 443.3515 310718.1545 10.4199 9.9238 PRESSURE: 48692500 18.0792 -65.1884 83.4213 -65.1884 91.5696 61.8181 83.4213 61.8181 318.194 GPRESSURE: 48692500 39.0966 -7.37912 49.2327 -114.583 122.821 104.487 373.159 44.454 362.871 PRESSAVG: 48692500 -25.7448 8.01395 64.8982 8.01395 -16.0618 86.7631 64.8982 86.7631 11.0907 GPRESSAVG: 48692500 -25.4176 9.19402 63.7037 6.34292 -15.2464 87.3626 64.8575 84.9045 11.5002 TIMING: 48692500 CPU: 52720.3, 0.00846828/step Wall: 52720.3, 0.00846828/step, 3.07563 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48692500 1828.6812 10328.1122 6792.7064 78.1525 -67853.3992 -579.1106 0.0000 0.0000 21924.6128 -27480.2449 309.8756 -49404.8577 -27300.4995 310.1307 142.6144 174.9295 310060.5623 -10.2386 -9.7213 LDB: ============= START OF LOAD BALANCING ============== 52723.9 LDB: ============== END OF LOAD BALANCING =============== 52723.9 LDB: =============== DONE WITH MIGRATION ================ 52723.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52724.3 LDB: Largest compute 145 load 0.042838 is 14.2% of average load 0.300706 LDB: Average compute 0.010275 is 3.4% of average load 0.300706 LDB: TIME 52724.3 LOAD: AVG 0.300706 MAX 0.32826 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52724.3 LOAD: AVG 0.300706 MAX 0.32826 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52724.3 LOAD: AVG 0.300706 MAX 0.316991 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52724.3 LDB: =============== DONE WITH MIGRATION ================ 52724.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48693000 65.6006 -127.432 145.172 -127.432 211.839 -84.0347 145.172 -84.0347 -170.539 GPRESSURE: 48693000 143.404 -61.7717 313.577 -177.595 133.782 -199.087 -35.5477 -132.987 -154.88 PRESSAVG: 48693000 8.75775 -7.74043 12.4373 -7.74043 19.0482 12.3376 12.4373 12.3376 -35.4029 GPRESSAVG: 48693000 9.08281 -9.46582 12.3222 -8.34259 16.9269 12.2662 14.0435 14.1788 -33.2456 TIMING: 48693000 CPU: 52724.5, 0.00844173/step Wall: 52724.5, 0.00844173/step, 3.06482 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48693000 1847.8667 10377.2596 6871.3474 86.0617 -67937.3482 -485.4739 0.0000 0.0000 22127.9092 -27112.3775 312.7490 -49240.2867 -26939.6624 310.3142 35.6337 40.7688 310301.5150 -2.5323 -2.4120 PRESSURE: 48693500 223.984 -127.905 -25.2982 -127.905 7.98125 369.208 -25.2982 369.208 -276.924 GPRESSURE: 48693500 187.899 10.3218 26.412 -182.953 -33.3203 357.303 -63.208 197.168 -185.735 PRESSAVG: 48693500 -61.9555 6.92082 17.2108 6.92082 9.78782 15.5623 17.2108 15.5623 -22.3948 GPRESSAVG: 48693500 -62.4807 7.91763 15.8261 6.51541 10.8805 14.8086 16.6397 12.9022 -21.8199 TIMING: 48693500 CPU: 52728.7, 0.00840365/step Wall: 52728.7, 0.00840365/step, 3.04983 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48693500 1830.2498 10467.6638 6828.6030 80.2334 -67440.1267 -611.2203 0.0000 0.0000 21865.3401 -26979.2570 309.0379 -48844.5971 -26809.7960 310.4064 -14.9865 -10.3855 312812.9195 -24.8542 -24.4734 PRESSURE: 48694000 -130.576 158.117 -75.8164 158.117 -383.681 -185.945 -75.8164 -185.945 177.73 GPRESSURE: 48694000 -187.622 240.602 -59.9489 146.25 -193.42 -107.691 -102.002 -274.831 126.402 PRESSAVG: 48694000 -10.0107 35.7109 46.3208 35.7109 -50.8339 62.1959 46.3208 62.1959 -3.16863 GPRESSAVG: 48694000 -8.16664 36.4783 47.304 34.8578 -49.2104 63.0447 44.7986 62.6674 -2.20881 TIMING: 48694000 CPU: 52732.9, 0.0084478/step Wall: 52732.9, 0.0084478/step, 3.06467 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48694000 1836.8454 10432.4964 6790.9653 90.2852 -67705.4029 -655.3464 0.0000 0.0000 22006.1983 -27203.9586 311.0287 -49210.1570 -27035.6398 310.6075 -112.1757 -84.8801 311465.1964 -21.3378 -19.8619 LDB: ============= START OF LOAD BALANCING ============== 52737.4 LDB: ============== END OF LOAD BALANCING =============== 52737.4 LDB: =============== DONE WITH MIGRATION ================ 52737.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52737.7 LDB: Largest compute 130 load 0.041829 is 13.9% of average load 0.300219 LDB: Average compute 0.010253 is 3.4% of average load 0.300219 LDB: TIME 52737.8 LOAD: AVG 0.300219 MAX 0.31938 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52737.8 LOAD: AVG 0.300219 MAX 0.31938 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52737.8 LOAD: AVG 0.300219 MAX 0.316531 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52737.8 LDB: =============== DONE WITH MIGRATION ================ 52737.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48694500 -1098.28 138.59 -211.279 138.59 -831.157 119.851 -211.279 119.851 -187.004 GPRESSURE: 48694500 -1095.37 -42.3417 -243.282 173.417 -757.865 236.734 -149.28 111.185 -207.75 PRESSAVG: 48694500 34.0739 46.9023 54.503 46.9023 -34.0421 -16.6606 54.503 -16.6606 -26.502 GPRESSAVG: 48694500 35.185 45.5519 53.3196 44.3415 -33.5213 -16.9649 51.7771 -17.4148 -25.4574 TIMING: 48694500 CPU: 52737.1, 0.00842401/step Wall: 52737.1, 0.00842401/step, 3.05487 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48694500 1900.8437 10249.3874 6825.7315 83.7501 -67588.4662 -756.2543 0.0000 0.0000 21856.7539 -27428.2540 308.9165 -49285.0079 -27256.3749 309.9986 -705.4795 -686.9937 310733.2730 -8.8234 -7.9313 WRITING COORDINATES TO DCD FILE AT STEP 48695000 WRITING COORDINATES TO RESTART FILE AT STEP 48695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48695000 -243.719 213.253 -86.3122 213.253 -244.728 152.649 -86.3122 152.649 -174.892 GPRESSURE: 48695000 -247.006 263.06 -151.173 157.494 -10.3796 134.008 -23.1738 176.144 -375.613 PRESSAVG: 48695000 3.65754 23.6939 34.5172 23.6939 -34.9796 -7.52975 34.5172 -7.52975 -0.952539 GPRESSAVG: 48695000 3.92544 25.2106 34.3701 21.5835 -33.9771 -6.97747 37.5116 -8.06864 -2.76133 TIMING: 48695000 CPU: 52741.3, 0.0084148/step Wall: 52741.3, 0.0084148/step, 3.05037 hours remaining, 3881.757812 MB of memory 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 1877.1374 10457.1687 6896.4276 93.6957 -67866.6184 -574.6244 0.0000 0.0000 21671.4566 -27445.3569 306.2976 -49116.8134 -27275.4205 309.3828 -221.1130 -210.9996 310912.2200 -10.7582 -10.9377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48695000 PRESSURE: 48695500 232.884 -97.4793 80.4685 -97.4793 -217.31 -141.229 80.4685 -141.229 317.253 GPRESSURE: 48695500 241.88 99.7201 -14.8078 -239.539 -37.7621 -40.1275 9.76712 -76.8481 235.043 PRESSAVG: 48695500 -39.2226 22.2072 -9.26044 22.2072 18.7538 33.2158 -9.26044 33.2158 8.31536 GPRESSAVG: 48695500 -39.4452 20.96 -8.12926 22.5536 16.1587 33.8113 -10.3315 32.7227 8.94097 TIMING: 48695500 CPU: 52745.5, 0.00840133/step Wall: 52745.5, 0.00840133/step, 3.04431 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48695500 1826.2188 10227.0863 6884.7132 83.2042 -67701.5948 -610.1651 0.0000 0.0000 22137.8640 -27152.6733 312.8897 -49290.5374 -26993.6372 310.7639 110.9423 146.3869 310400.3697 -4.0511 -4.7819 LDB: ============= START OF LOAD BALANCING ============== 52750.9 LDB: ============== END OF LOAD BALANCING =============== 52750.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 52750.9 LDB: ============= START OF LOAD BALANCING ============== 52751.2 LDB: Largest compute 140 load 0.042277 is 14.1% of average load 0.300696 LDB: Average compute 0.010279 is 3.4% of average load 0.300696 LDB: TIME 52751.2 LOAD: AVG 0.300696 MAX 0.322064 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52751.2 LOAD: AVG 0.300696 MAX 0.322064 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52751.2 LOAD: AVG 0.300696 MAX 0.317098 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52751.2 LDB: =============== DONE WITH MIGRATION ================ 52751.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48696000 -71.0283 187.197 -187.202 187.197 359.437 410.811 -187.202 410.811 -344.693 GPRESSURE: 48696000 46.4385 255.586 -119.764 27.6325 375.351 273.936 -214.991 641.186 -287.323 PRESSAVG: 48696000 23.2287 9.18206 3.49439 9.18206 -46.9949 9.70146 3.49439 9.70146 -10.5552 GPRESSAVG: 48696000 23.2786 9.37682 2.13757 11.1254 -45.6755 9.81922 4.00012 9.94997 -8.42298 TIMING: 48696000 CPU: 52749.8, 0.00841868/step Wall: 52749.8, 0.00841868/step, 3.04943 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48696000 1857.7127 10330.1864 6864.2323 75.2954 -67947.4197 -442.3481 0.0000 0.0000 21794.7793 -27467.5617 308.0406 -49262.3410 -27295.4790 310.7856 -18.7615 44.8222 309381.1708 -11.4405 -10.2733 PRESSURE: 48696500 -56.2786 -235.612 -108.289 -235.612 -7.11545 54.3192 -108.289 54.3192 -520.734 GPRESSURE: 48696500 -11.0746 -240.901 106.071 -283.003 -20.9969 142.636 32.1613 -58.4422 -449.508 PRESSAVG: 48696500 -15.2318 5.73247 -28.1544 5.73247 53.5757 56.813 -28.1544 56.813 0.282649 GPRESSAVG: 48696500 -13.4162 5.44041 -27.7703 4.57672 52.7999 55.8104 -27.899 57.4884 -1.746 TIMING: 48696500 CPU: 52754, 0.00840882/step Wall: 52754, 0.00840882/step, 3.04469 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48696500 1919.1778 10490.7787 6866.0189 76.5099 -68039.6928 -490.5082 0.0000 0.0000 21791.0403 -27386.6755 307.9878 -49177.7158 -27216.6039 309.6008 -194.7092 -160.5264 310744.7773 12.8755 12.5459 PRESSURE: 48697000 -522.683 154.913 341.709 154.913 -133.472 147.484 341.709 147.484 -628.22 GPRESSURE: 48697000 -419.928 182.167 188.627 32.1091 -106.455 -80.8274 400.571 157.339 -675.348 PRESSAVG: 48697000 -6.31392 -16.5209 -15.3757 -16.5209 37.1502 59.3703 -15.3757 59.3703 -5.91095 GPRESSAVG: 48697000 -6.87754 -16.6354 -17.1102 -18.942 37.9131 57.112 -16.1597 60.0825 -5.53856 TIMING: 48697000 CPU: 52758.2, 0.00845052/step Wall: 52758.2, 0.00845052/step, 3.05862 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48697000 1919.3719 10424.7837 6949.2406 73.3636 -68143.1167 -486.7701 0.0000 0.0000 21849.6419 -27413.4852 308.8160 -49263.1270 -27240.1239 310.4441 -428.1252 -400.5770 309240.0181 8.3085 8.4990 PRESSURE: 48697500 -566.642 -70.9195 42.2067 -70.9195 -360.445 -240.844 42.2067 -240.844 113.279 GPRESSURE: 48697500 -668.439 -93.9981 27.7002 -140.115 -316.203 4.9837 54.0317 -190.426 187.949 PRESSAVG: 48697500 -30.413 -10.1554 35.8904 -10.1554 79.9973 18.3292 35.8904 18.3292 -5.59534 GPRESSAVG: 48697500 -30.0709 -8.71402 36.5123 -11.7309 81.1992 19.1571 35.7483 19.5126 -4.17759 TIMING: 48697500 CPU: 52762.4, 0.00847711/step Wall: 52762.4, 0.00847711/step, 3.06707 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48697500 1843.8358 10410.8023 6830.5711 82.0420 -67984.6789 -650.5635 0.0000 0.0000 21793.1742 -27674.8170 308.0179 -49467.9912 -27503.7163 308.4901 -271.2694 -265.5644 309701.9766 14.6630 15.6502 LDB: ============= START OF LOAD BALANCING ============== 52764.4 LDB: ============== END OF LOAD BALANCING =============== 52764.4 LDB: =============== DONE WITH MIGRATION ================ 52764.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52764.7 LDB: Largest compute 3195 load 0.040568 is 13.4% of average load 0.302056 LDB: Average compute 0.010269 is 3.4% of average load 0.302056 LDB: TIME 52764.7 LOAD: AVG 0.302056 MAX 0.323884 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52764.7 LOAD: AVG 0.302056 MAX 0.323884 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52764.7 LOAD: AVG 0.302056 MAX 0.318191 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52764.7 LDB: =============== DONE WITH MIGRATION ================ 52764.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48698000 187.567 42.4496 -372.369 42.4496 -104.097 64.4032 -372.369 64.4032 226.817 GPRESSURE: 48698000 276.403 50.4007 -337.322 -118.298 64.2097 186.503 -272.544 60.1593 115.846 PRESSAVG: 48698000 -29.3613 99.8758 -18.2333 99.8758 15.4125 1.94442 -18.2333 1.94442 13.926 GPRESSAVG: 48698000 -28.5335 99.737 -17.6785 100.883 15.928 1.70756 -16.2389 2.3894 14.4013 TIMING: 48698000 CPU: 52766.7, 0.00848563/step Wall: 52766.7, 0.00848563/step, 3.06897 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48698000 1833.1789 10243.9653 6813.1275 76.9472 -67920.9572 -617.8861 0.0000 0.0000 21942.8094 -27628.8150 310.1328 -49571.6244 -27463.1277 309.4650 103.4287 152.1529 310221.7174 -0.0076 0.5986 PRESSURE: 48698500 -909.588 -90.0014 252.504 -90.0014 11.106 232.104 252.504 232.104 -78.1277 GPRESSURE: 48698500 -727.036 -29.7332 36.0425 -181.043 -92.5178 365.726 279.618 219.216 -113.029 PRESSAVG: 48698500 26.8346 37.4514 25.0306 37.4514 3.17293 10.3518 25.0306 10.3518 -8.08892 GPRESSAVG: 48698500 26.1029 34.6341 25.9334 37.2181 5.06555 10.2562 24.6396 10.3739 -6.40516 TIMING: 48698500 CPU: 52770.9, 0.00846623/step Wall: 52770.9, 0.00846623/step, 3.06078 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48698500 1908.4707 10238.3492 6836.0424 82.3921 -67544.5660 -818.5064 0.0000 0.0000 21938.4559 -27359.3620 310.0713 -49297.8179 -27184.2506 309.1802 -325.5367 -310.8610 311612.2895 7.3062 8.2544 PRESSURE: 48699000 771.904 -31.076 428.159 -31.076 4.14561 -57.3435 428.159 -57.3435 96.9096 GPRESSURE: 48699000 802.005 195.676 517 -55.6125 122.742 -81.5555 414.874 -318.434 10.6523 PRESSAVG: 48699000 -3.90204 -1.44019 -18.363 -1.44019 19.4482 -30.6188 -18.363 -30.6188 40.203 GPRESSAVG: 48699000 -5.4255 -0.983175 -17.413 -2.82409 21.8417 -30.0042 -17.221 -29.8738 40.6689 TIMING: 48699000 CPU: 52775.2, 0.00853046/step Wall: 52775.2, 0.00853046/step, 3.08281 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48699000 1890.2495 10246.2182 6891.4800 86.9055 -67889.3567 -337.3932 0.0000 0.0000 22052.8651 -27059.0317 311.6883 -49111.8968 -26884.1454 310.8497 290.9863 311.7998 310419.6279 18.5830 19.0284 LDB: ============= START OF LOAD BALANCING ============== 52778 LDB: ============== END OF LOAD BALANCING =============== 52778 LDB: =============== DONE WITH MIGRATION ================ 52778 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52778.3 LDB: Largest compute 1400 load 0.041161 is 13.7% of average load 0.300767 LDB: Average compute 0.010272 is 3.4% of average load 0.300767 LDB: TIME 52778.3 LOAD: AVG 0.300767 MAX 0.32745 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52778.3 LOAD: AVG 0.300767 MAX 0.32745 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52778.3 LOAD: AVG 0.300767 MAX 0.317309 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52778.3 LDB: =============== DONE WITH MIGRATION ================ 52778.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48699500 550.214 215.281 -320.188 215.281 427.938 -123.34 -320.188 -123.34 193.515 GPRESSURE: 48699500 646.311 128.945 -275.449 210.325 427.036 -6.38315 -247.604 -4.37572 134.192 PRESSAVG: 48699500 61.6914 1.65898 85.7515 1.65898 -17.3092 22.3918 85.7515 22.3918 12.0307 GPRESSAVG: 48699500 62.5439 0.280144 86.5822 1.24255 -18.663 24.3383 85.409 23.0815 13.1115 TIMING: 48699500 CPU: 52779.4, 0.00848712/step Wall: 52779.4, 0.00848712/step, 3.06597 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48699500 1852.8048 10399.0078 6880.9843 96.4194 -67694.3547 -648.0034 0.0000 0.0000 22272.3426 -26840.7992 314.7903 -49113.1418 -26672.1797 312.5863 390.5558 402.5130 310104.6019 18.8043 18.9975 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 -454.401 54.7957 -32.11 54.7957 -80.7773 72.1626 -32.11 72.1626 334.658 GPRESSURE: 48700000 -374.378 -4.47448 -221.804 30.8734 -160.837 229.484 -11.7683 32.9873 274.79 PRESSAVG: 48700000 4.64132 3.19654 -6.78266 3.19654 -21.7538 38.1188 -6.78266 38.1188 -18.5212 GPRESSAVG: 48700000 3.70213 3.00085 -5.66434 5.31444 -23.1649 36.8166 -4.08959 38.1234 -17.201 TIMING: 48700000 CPU: 52783.6, 0.00843863/step Wall: 52783.6, 0.00843863/step, 3.04728 hours remaining, 3881.757812 MB of memory 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 1863.6476 10276.5879 6867.7396 74.6213 -67493.9293 -652.1847 0.0000 0.0000 21928.9297 -27134.5879 309.9366 -49063.5176 -26964.1039 310.9919 -66.8400 -86.8083 311955.2926 -11.8779 -12.2213 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48700000 PRESSURE: 48700500 -789.218 81.1625 -135.175 81.1625 165.314 64.944 -135.175 64.944 270.443 GPRESSURE: 48700500 -638.927 143.943 39.7966 32.9489 79.9225 78.2546 -182.406 -105.107 282.749 PRESSAVG: 48700500 3.55568 28.8574 -20.3804 28.8574 16.6071 51.0391 -20.3804 51.0391 5.20027 GPRESSAVG: 48700500 3.29182 29.057 -21.6858 27.8803 16.6008 49.627 -20.2681 50.7453 7.05002 TIMING: 48700500 CPU: 52787.8, 0.00840881/step Wall: 52787.8, 0.00840881/step, 3.03535 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48700500 1823.6724 10178.9047 6865.9226 81.6362 -67308.1632 -802.1149 0.0000 0.0000 21839.7120 -27320.4302 308.6757 -49160.1422 -27153.2519 310.0816 -117.8205 -92.0852 311394.3443 8.4543 8.9809 LDB: ============= START OF LOAD BALANCING ============== 52791.5 LDB: ============== END OF LOAD BALANCING =============== 52791.5 LDB: =============== DONE WITH MIGRATION ================ 52791.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52791.8 LDB: Largest compute 3195 load 0.042848 is 14.2% of average load 0.301171 LDB: Average compute 0.010279 is 3.4% of average load 0.301171 LDB: TIME 52791.8 LOAD: AVG 0.301171 MAX 0.321059 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52791.8 LOAD: AVG 0.301171 MAX 0.321059 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52791.8 LOAD: AVG 0.301171 MAX 0.317571 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52791.8 LDB: =============== DONE WITH MIGRATION ================ 52791.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48701000 72.3663 129.846 -272.219 129.846 104.448 530.453 -272.219 530.453 206.459 GPRESSURE: 48701000 184.34 111.992 -82.4421 87.5481 30.9448 614.805 -246.383 427.861 244.246 PRESSAVG: 48701000 29.1716 44.131 20.2951 44.131 1.90796 -16.5732 20.2951 -16.5732 -34.4187 GPRESSAVG: 48701000 30.7943 47.1518 21.7405 43.8779 3.28462 -17.3873 18.0502 -16.3875 -35.2564 TIMING: 48701000 CPU: 52792.1, 0.00848902/step Wall: 52792.1, 0.00848902/step, 3.06312 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48701000 1832.1287 10272.1833 6862.1777 81.7045 -67629.0422 -584.2615 0.0000 0.0000 21769.3408 -27395.7687 307.6811 -49165.1095 -27233.0497 309.2620 127.7577 153.1771 311123.4225 -1.1130 -0.3925 PRESSURE: 48701500 107.417 265.559 -147.934 265.559 447.655 -76.8878 -147.934 -76.8878 -491.606 GPRESSURE: 48701500 110.477 227.514 -138.613 143.598 547.997 -97.5538 -115.281 -197.231 -507.765 PRESSAVG: 48701500 29.3699 -11.6597 2.84458 -11.6597 -62.0686 -3.40387 2.84458 -3.40387 3.23762 GPRESSAVG: 48701500 29.5561 -12.4036 4.24522 -11.4362 -61.4628 -3.30184 2.113 -4.51282 5.03877 TIMING: 48701500 CPU: 52796.3, 0.00845515/step Wall: 52796.3, 0.00845515/step, 3.04972 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48701500 1885.7660 10233.9432 6824.1432 87.4342 -67797.7046 -496.6900 0.0000 0.0000 21980.1388 -27282.9691 310.6604 -49263.1079 -27106.0090 308.9345 21.1554 50.2362 311165.8454 -9.8204 -8.9560 PRESSURE: 48702000 135.61 308.792 36.7858 308.792 -483.148 -366.995 36.7858 -366.995 -121.212 GPRESSURE: 48702000 77.5128 417.198 102.223 291.751 -361.967 -394.587 -62.5956 -166.796 -174.889 PRESSAVG: 48702000 15.884 31.7421 -42.1665 31.7421 -60.7595 -35.7745 -42.1665 -35.7745 -30.1242 GPRESSAVG: 48702000 15.505 30.5492 -41.1263 30.1861 -58.712 -36.2529 -41.5701 -33.9836 -31.1264 TIMING: 48702000 CPU: 52800.5, 0.00841974/step Wall: 52800.5, 0.00841975/step, 3.03579 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48702000 1902.4672 10290.3304 6895.7069 81.1522 -67903.5720 -447.1569 0.0000 0.0000 22259.0105 -26922.0618 314.6019 -49181.0724 -26745.0580 311.1847 -156.2501 -153.1145 311403.9341 -24.9999 -24.7778 LDB: ============= START OF LOAD BALANCING ============== 52805 LDB: ============== END OF LOAD BALANCING =============== 52805 LDB: =============== DONE WITH MIGRATION ================ 52805 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52805.4 LDB: Largest compute 140 load 0.044385 is 14.7% of average load 0.301261 LDB: Average compute 0.010262 is 3.4% of average load 0.301261 LDB: TIME 52805.4 LOAD: AVG 0.301261 MAX 0.332078 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52805.4 LOAD: AVG 0.301261 MAX 0.332078 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52805.4 LOAD: AVG 0.301261 MAX 0.317611 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52805.4 LDB: =============== DONE WITH MIGRATION ================ 52805.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48702500 63.9798 388.148 -75.1294 388.148 298.285 -274.554 -75.1294 -274.554 176.074 GPRESSURE: 48702500 179.869 389.597 -108.55 247.636 291.563 -278.024 -57.1903 -169.772 87.1589 PRESSAVG: 48702500 99.447 76.263 -13.369 76.263 -67.1317 8.45805 -13.369 8.45805 18.4665 GPRESSAVG: 48702500 98.5876 77.0924 -14.7489 71.7913 -67.288 8.12803 -11.1224 9.27679 17.9929 TIMING: 48702500 CPU: 52804.8, 0.00848918/step Wall: 52804.8, 0.00848918/step, 3.05964 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48702500 1870.2021 10378.2882 6850.9779 83.5901 -67730.0157 -629.8437 0.0000 0.0000 21967.0549 -27209.7462 310.4755 -49176.8011 -27035.8555 311.3971 179.4464 186.1969 311338.4658 16.9273 16.4308 PRESSURE: 48703000 -191.448 -314.316 -100.007 -314.316 124.398 47.102 -100.007 47.102 274.864 GPRESSURE: 48703000 -22.3836 -228.607 -348.699 -336.608 63.675 -28.5475 -122.667 19.0784 228.126 PRESSAVG: 48703000 -18.2131 14.9707 31.9071 14.9707 42.8324 27.3399 31.9071 27.3399 9.65364 GPRESSAVG: 48703000 -16.5616 16.6586 30.8279 18.069 41.5643 27.0847 31.0328 26.8362 8.42534 TIMING: 48703000 CPU: 52809, 0.00844887/step Wall: 52809, 0.00844887/step, 3.04394 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48703000 1850.7185 10279.7470 6854.5009 76.7905 -67615.9011 -831.3225 0.0000 0.0000 21936.7809 -27448.6858 310.0476 -49385.4666 -27285.8129 310.3764 69.2712 89.8058 309266.6372 11.4243 11.1427 PRESSURE: 48703500 175.414 -26.7166 -411.517 -26.7166 102.011 -148.504 -411.517 -148.504 -368.828 GPRESSURE: 48703500 210.315 48.6265 -418.441 155.717 258.619 -130.832 -429.62 -69.0441 -479.319 PRESSAVG: 48703500 11.5937 -33.8982 -6.57803 -33.8982 -6.21572 12.2799 -6.57803 12.2799 29.2213 GPRESSAVG: 48703500 11.1356 -34.2935 -5.41112 -33.22 -3.1429 12.8819 -5.97611 14.2389 28.4957 TIMING: 48703500 CPU: 52813.2, 0.0084922/step Wall: 52813.2, 0.0084922/step, 3.05837 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48703500 1849.2516 10290.7306 6851.8179 87.0830 -68030.0922 -517.4813 0.0000 0.0000 22024.4845 -27444.2059 311.2872 -49468.6904 -27271.4297 310.5277 -30.4677 -3.4615 310538.8471 11.5331 12.1628 LDB: ============= START OF LOAD BALANCING ============== 52818.6 LDB: ============== END OF LOAD BALANCING =============== 52818.6 LDB: =============== DONE WITH MIGRATION ================ 52818.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52819 LDB: Largest compute 2942 load 0.042929 is 14.3% of average load 0.300791 LDB: Average compute 0.010261 is 3.4% of average load 0.300791 LDB: TIME 52819 LOAD: AVG 0.300791 MAX 0.328017 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52819 LOAD: AVG 0.300791 MAX 0.328017 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52819 LOAD: AVG 0.300791 MAX 0.317177 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52819 LDB: =============== DONE WITH MIGRATION ================ 52819 Info: useSync: 1 useProxySync: 0 PRESSURE: 48704000 167.035 91.3303 -25.7158 91.3303 71.746 -91.4558 -25.7158 -91.4558 469.76 GPRESSURE: 48704000 292.724 -169.97 -30.5948 -156.94 -57.6884 -35.7376 43.3724 -13.9646 506.239 PRESSAVG: 48704000 -21.939 9.06353 -43.4836 9.06353 42.9942 21.1784 -43.4836 21.1784 26.2563 GPRESSAVG: 48704000 -21.4583 7.3341 -42.6163 9.22546 41.1758 22.4849 -45.2637 20.9258 24.251 TIMING: 48704000 CPU: 52817.5, 0.00857128/step Wall: 52817.5, 0.00857128/step, 3.08566 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48704000 1869.4046 10250.2171 6886.7115 98.8295 -68081.0016 -508.3578 0.0000 0.0000 22059.4933 -27424.7033 311.7820 -49484.1966 -27244.7286 309.7535 236.1803 247.0915 310149.4242 15.7705 14.6561 PRESSURE: 48704500 26.6312 221.58 -100.474 221.58 -384.14 -261.717 -100.474 -261.717 -245.622 GPRESSURE: 48704500 105.338 113.838 -144.397 135.488 -493.952 -203.767 61.9193 -210.808 -111.211 PRESSAVG: 48704500 32.0823 67.1049 24.8344 67.1049 -13.5437 -4.15895 24.8344 -4.15895 -17.8749 GPRESSAVG: 48704500 29.5446 66.7798 24.3483 67.5108 -15.7421 -2.79578 23.8366 -3.39436 -17.4651 TIMING: 48704500 CPU: 52821.8, 0.00848041/step Wall: 52821.8, 0.00848041/step, 3.05177 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48704500 1849.4063 10295.7483 6785.6948 91.0373 -67596.5831 -733.2778 0.0000 0.0000 22007.0592 -27300.9149 311.0409 -49307.9741 -27119.2051 310.4524 -201.0435 -166.6083 311807.1543 0.2213 -1.2209 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 -546.072 -88.911 -161.331 -88.911 93.7733 -137.907 -161.331 -137.907 -263.596 GPRESSURE: 48705000 -380.614 -120.66 -67.8081 -99.7576 -21.1936 -115.906 -145.835 -119.334 -256.266 PRESSAVG: 48705000 -25.957 35.0148 16.4848 35.0148 44.1638 46.3087 16.4848 46.3087 23.9226 GPRESSAVG: 48705000 -26.1804 33.8755 20.6731 36.6946 43.3477 46.1899 16.3618 45.7777 24.8654 TIMING: 48705000 CPU: 52826.1, 0.00864418/step Wall: 52826.1, 0.00864418/step, 3.1095 hours remaining, 3881.757812 MB of memory 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 1903.8903 10343.5438 6884.4871 79.8134 -67638.0207 -623.7812 0.0000 0.0000 21800.1329 -27249.9344 308.1163 -49050.0673 -27081.1280 310.0223 -238.6315 -219.3578 311471.0731 14.0431 14.0109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48705000 PRESSURE: 48705500 -233.341 -62.7222 98.4219 -62.7222 -381.654 -408.032 98.4219 -408.032 -279.272 GPRESSURE: 48705500 -220.961 -32.4444 201.818 -208.077 -362.578 -339.344 54.3205 -504.114 -229.755 PRESSAVG: 48705500 -27.0921 -30.6837 -8.03425 -30.6837 -43.52 -26.0786 -8.03425 -26.0786 -33.4935 GPRESSAVG: 48705500 -24.8022 -29.8085 -10.4873 -31.6015 -46.1686 -24.1815 -7.46708 -26.691 -32.3694 TIMING: 48705500 CPU: 52830.3, 0.00846154/step Wall: 52830.3, 0.00846154/step, 3.04263 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48705500 1833.4600 10331.9091 6876.5634 79.7885 -67667.6525 -771.4882 0.0000 0.0000 22115.8782 -27201.5415 312.5789 -49317.4197 -27031.7098 310.6783 -298.0891 -271.0981 311737.0970 -34.7019 -34.4468 LDB: ============= START OF LOAD BALANCING ============== 52832.3 LDB: ============== END OF LOAD BALANCING =============== 52832.3 LDB: =============== DONE WITH MIGRATION ================ 52832.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52832.6 LDB: Largest compute 145 load 0.042100 is 14.1% of average load 0.298607 LDB: Average compute 0.010203 is 3.4% of average load 0.298607 LDB: TIME 52832.6 LOAD: AVG 0.298607 MAX 0.318133 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52832.6 LOAD: AVG 0.298607 MAX 0.318133 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52832.6 LOAD: AVG 0.298607 MAX 0.314285 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52832.6 LDB: =============== DONE WITH MIGRATION ================ 52832.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48706000 -659.024 84.2298 104.411 84.2298 -44.4832 -86.9598 104.411 -86.9598 -90.8665 GPRESSURE: 48706000 -604.135 -19.0081 -20.5754 -66.7121 -79.1357 -40.3919 167.937 -9.34178 -25.5456 PRESSAVG: 48706000 -23.3724 31.8836 6.22192 31.8836 -50.1408 44.2012 6.22192 44.2012 -31.8736 GPRESSAVG: 48706000 -24.9397 33.6016 4.06907 29.8167 -49.8745 42.4165 6.27409 44.536 -30.8032 TIMING: 48706000 CPU: 52834.5, 0.00844323/step Wall: 52834.5, 0.00844323/step, 3.03487 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48706000 1875.4422 10326.3979 6805.6718 86.0042 -67738.4102 -578.6192 0.0000 0.0000 21890.7507 -27332.7624 309.3970 -49223.5132 -27166.0982 310.3145 -264.7914 -236.2720 312596.4953 -35.1289 -35.2058 PRESSURE: 48706500 39.7535 147.827 186.193 147.827 -458.108 401.279 186.193 401.279 646.62 GPRESSURE: 48706500 77.519 -84.3291 198.472 59.043 -327.073 340.603 201.564 406.479 496.189 PRESSAVG: 48706500 96.5139 3.07993 -2.14084 3.07993 -28.5417 58.7663 -2.14084 58.7663 -10.5545 GPRESSAVG: 48706500 96.0616 3.05579 0.354751 2.827 -25.9111 56.9791 -1.68432 57.3387 -14.8142 TIMING: 48706500 CPU: 52838.7, 0.00841703/step Wall: 52838.7, 0.00841703/step, 3.02429 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48706500 1875.6223 10288.8660 6838.1507 86.7506 -67630.9469 -570.9705 0.0000 0.0000 21747.3543 -27365.1737 307.3703 -49112.5279 -27203.2626 309.5995 76.0883 82.2115 311944.3226 19.1392 18.4454 PRESSURE: 48707000 -394.771 20.3856 257.055 20.3856 -572.103 329.092 257.055 329.092 -213.463 GPRESSURE: 48707000 -284.098 39.2869 224.813 64.9349 -676.055 270.58 -4.90731 249.738 -157.676 PRESSAVG: 48707000 -3.99013 8.77862 55.9139 8.77862 -1.37006 63.181 55.9139 63.181 -12.7304 GPRESSAVG: 48707000 -2.58244 8.59918 54.0655 10.5368 -3.53948 62.1151 52.8154 63.8519 -12.8062 TIMING: 48707000 CPU: 52843, 0.00844643/step Wall: 52843, 0.00844643/step, 3.03368 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48707000 1848.9707 10311.0638 6796.3373 87.0292 -67544.9141 -795.0518 0.0000 0.0000 21956.8815 -27339.6835 310.3317 -49296.5650 -27166.8929 309.8737 -393.4454 -372.6096 310894.3596 -6.0302 -6.3094 LDB: ============= START OF LOAD BALANCING ============== 52845.8 LDB: ============== END OF LOAD BALANCING =============== 52845.8 LDB: =============== DONE WITH MIGRATION ================ 52845.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52846.1 LDB: Largest compute 2942 load 0.042779 is 14.2% of average load 0.300560 LDB: Average compute 0.010248 is 3.4% of average load 0.300560 LDB: TIME 52846.1 LOAD: AVG 0.30056 MAX 0.32686 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52846.1 LOAD: AVG 0.30056 MAX 0.32686 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52846.1 LOAD: AVG 0.30056 MAX 0.316622 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52846.1 LDB: =============== DONE WITH MIGRATION ================ 52846.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48707500 -62.6871 -33.2182 61.2788 -33.2182 202.356 -225.478 61.2788 -225.478 70.6607 GPRESSURE: 48707500 -27.991 -206.805 169.628 -85.8402 177.284 -54.727 22.5496 -281.093 128.072 PRESSAVG: 48707500 31.1669 12.7512 -23.587 12.7512 -26.7241 -12.8097 -23.587 -12.8097 18.7339 GPRESSAVG: 48707500 29.2893 13.8232 -24.8821 13.1769 -25.0812 -11.8409 -21.664 -14.4464 19.4305 TIMING: 48707500 CPU: 52847.2, 0.00844021/step Wall: 52847.2, 0.00844021/step, 3.03027 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48707500 1896.1543 10231.4569 6813.2212 84.2381 -67839.7499 -570.1703 0.0000 0.0000 22072.4648 -27312.3849 311.9653 -49384.8497 -27134.2837 310.5843 70.1097 92.4552 309430.5921 7.7256 7.8796 PRESSURE: 48708000 -544.155 -20.758 121.019 -20.758 21.7975 -334.647 121.019 -334.647 259.68 GPRESSURE: 48708000 -336.878 -275.264 87.9124 35.3177 -66.1522 -330.62 142.148 -163.808 201.995 PRESSAVG: 48708000 15.7291 -15.9924 -36.9911 -15.9924 10.4 56.1495 -36.9911 56.1495 -2.21505 GPRESSAVG: 48708000 16.0443 -15.7245 -38.4221 -17.9459 9.16094 55.5225 -34.3527 56.3283 -1.32774 TIMING: 48708000 CPU: 52851.4, 0.00843986/step Wall: 52851.4, 0.00843986/step, 3.02897 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48708000 1910.6097 10346.6762 6853.1372 94.4800 -67884.2731 -576.0216 0.0000 0.0000 22127.7115 -27127.6801 312.7462 -49255.3916 -26956.2828 312.1203 -87.5590 -67.0115 310663.3276 7.9714 7.9592 PRESSURE: 48708500 -609.272 -409.961 224.91 -409.961 -97.6517 142.355 224.91 142.355 46.2849 GPRESSURE: 48708500 -491.237 -323.915 195.081 -276.839 -122.979 68.3801 -14.4661 277.636 13.3647 PRESSAVG: 48708500 64.4868 -23.1717 26.9499 -23.1717 -50.8924 3.67705 26.9499 3.67705 14.997 GPRESSAVG: 48708500 63.9351 -21.2097 27.9612 -22.0454 -51.6301 2.67642 24.6887 3.20558 15.6951 TIMING: 48708500 CPU: 52855.6, 0.00845252/step Wall: 52855.6, 0.00845252/step, 3.03234 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48708500 1873.0287 10361.1046 6827.3962 84.1829 -67758.7945 -615.9584 0.0000 0.0000 22095.9947 -27133.0457 312.2979 -49229.0404 -26942.5303 312.2775 -220.2129 -200.2837 310948.9343 9.5305 9.3334 LDB: ============= START OF LOAD BALANCING ============== 52859.3 LDB: ============== END OF LOAD BALANCING =============== 52859.3 LDB: =============== DONE WITH MIGRATION ================ 52859.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52859.6 LDB: Largest compute 1414 load 0.042256 is 14.0% of average load 0.300916 LDB: Average compute 0.010246 is 3.4% of average load 0.300916 LDB: TIME 52859.6 LOAD: AVG 0.300916 MAX 0.326111 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52859.6 LOAD: AVG 0.300916 MAX 0.326111 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52859.6 LOAD: AVG 0.300916 MAX 0.316717 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52859.6 LDB: =============== DONE WITH MIGRATION ================ 52859.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48709000 -612.55 170.299 -177.243 170.299 -307.414 -275.446 -177.243 -275.446 -284.723 GPRESSURE: 48709000 -629.188 57.3888 -218.896 132.467 -178.43 -223.36 -53.4094 -322.354 -347.156 PRESSAVG: 48709000 33.6672 -33.8455 6.13667 -33.8455 -8.20071 -9.95857 6.13667 -9.95857 -39.3327 GPRESSAVG: 48709000 34.2257 -32.6906 6.39816 -31.7966 -7.51311 -9.09394 7.31278 -10.7043 -41.7047 TIMING: 48709000 CPU: 52859.9, 0.00848038/step Wall: 52859.9, 0.00848038/step, 3.04116 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48709000 1871.3275 10438.1400 6801.3492 71.3557 -67443.2286 -922.1299 0.0000 0.0000 21795.8007 -27387.3854 308.0550 -49183.1861 -27213.3084 311.3422 -401.5624 -384.9246 310698.3241 -4.6220 -4.9974 PRESSURE: 48709500 316.649 103.708 -336.767 103.708 556.995 -71.2303 -336.767 -71.2303 290.951 GPRESSURE: 48709500 459.293 184.99 -454.556 153.722 614.21 -98.5164 -51.1799 -16.159 171.321 PRESSAVG: 48709500 27.8938 22.5621 -8.34268 22.5621 -29.9436 5.39578 -8.34268 5.39578 19.5326 GPRESSAVG: 48709500 29.033 22.1045 -7.4453 21.5735 -29.4216 4.64015 -9.93103 7.48047 18.6703 TIMING: 48709500 CPU: 52864.1, 0.00847206/step Wall: 52864.1, 0.00847206/step, 3.037 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48709500 1902.6893 10492.6570 6780.3409 73.5776 -67781.0480 -526.2950 0.0000 0.0000 21764.3580 -27293.7202 307.6106 -49058.0782 -27124.8145 310.7575 388.1983 414.9414 311164.5948 5.8276 6.0939 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 456.905 425.907 -63.9417 425.907 57.1056 42.4727 -63.9417 42.4727 402.636 GPRESSURE: 48710000 481.824 593.182 -18.2857 286.435 61.1555 74.6041 92.5819 -32.4569 402.248 PRESSAVG: 48710000 11.8118 -35.4067 1.19406 -35.4067 -36.1512 29.8251 1.19406 29.8251 -19.9101 GPRESSAVG: 48710000 11.4185 -35.0325 1.38124 -36.7578 -37.9415 31.7636 2.14781 26.6197 -19.2078 TIMING: 48710000 CPU: 52868.3, 0.00848394/step Wall: 52868.3, 0.00848394/step, 3.04008 hours remaining, 3881.757812 MB of memory 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 1874.0470 10422.9759 6783.1641 94.2276 -67562.5376 -707.7116 0.0000 0.0000 21935.9482 -27159.8864 310.0358 -49095.8346 -26996.0912 311.0235 305.5490 315.0760 310780.8702 -14.7498 -15.2436 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48710000 LDB: ============= START OF LOAD BALANCING ============== 52872.9 LDB: ============== END OF LOAD BALANCING =============== 52872.9 LDB: =============== DONE WITH MIGRATION ================ 52872.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52873.2 LDB: Largest compute 1400 load 0.043226 is 14.3% of average load 0.301264 LDB: Average compute 0.010286 is 3.4% of average load 0.301264 LDB: TIME 52873.2 LOAD: AVG 0.301264 MAX 0.327985 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52873.2 LOAD: AVG 0.301264 MAX 0.327985 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52873.2 LOAD: AVG 0.301264 MAX 0.31753 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52873.2 LDB: =============== DONE WITH MIGRATION ================ 52873.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48710500 -194.995 179.395 -204.114 179.395 -686.463 -63.3913 -204.114 -63.3913 100.573 GPRESSURE: 48710500 -92.1188 -28.8114 124.431 88.6968 -689.021 -97.1042 -216.108 -143.184 74.0191 PRESSAVG: 48710500 5.2004 24.0325 -11.588 24.0325 -30.1686 45.9965 -11.588 45.9965 -11.4059 GPRESSAVG: 48710500 2.98771 23.656 -12.4633 24.0432 -29.074 43.8803 -10.2658 45.3984 -12.2584 TIMING: 48710500 CPU: 52872.6, 0.00853145/step Wall: 52872.6, 0.00853145/step, 3.05592 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48710500 1902.8452 10390.1285 6807.2565 77.2290 -67491.6075 -831.4857 0.0000 0.0000 21948.4310 -27197.2028 310.2123 -49145.6338 -27035.3307 310.8284 -260.2952 -235.7068 310478.8282 -12.1247 -12.7816 PRESSURE: 48711000 -506.477 -421.403 23.1009 -421.403 -602.753 44.1908 23.1009 44.1908 13.7425 GPRESSURE: 48711000 -535.907 -411.618 68.1036 -430.928 -428.545 72.3088 16.3135 137.185 9.2529 PRESSAVG: 48711000 49.9907 0.280001 46.1332 0.280001 38.8877 21.5907 46.1332 21.5907 9.23936 GPRESSAVG: 48711000 48.9603 3.07154 46.9257 1.10241 40.3002 20.7396 44.4288 22.3235 9.69174 TIMING: 48711000 CPU: 52876.9, 0.00848082/step Wall: 52876.9, 0.00848082/step, 3.03661 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48711000 1838.6415 10334.7900 6849.2171 85.0153 -67370.1854 -991.6999 0.0000 0.0000 21839.9854 -27414.2360 308.6795 -49254.2214 -27245.0915 310.0600 -365.1625 -318.3996 310647.7346 32.7059 32.9841 PRESSURE: 48711500 -22.18 -231.21 -364.83 -231.21 -585.551 -247.715 -364.83 -247.715 -149.402 GPRESSURE: 48711500 -12.8411 -499.107 -378.223 17.5326 -571.152 -201.733 -387.784 -50.8014 -189.702 PRESSAVG: 48711500 51.7039 106.145 -65.4096 106.145 -21.1571 21.3897 -65.4096 21.3897 -21.8791 GPRESSAVG: 48711500 49.7465 107 -64.3818 105.428 -20.3068 22.1286 -67.0834 21.7019 -23.8652 TIMING: 48711500 CPU: 52881.1, 0.00840751/step Wall: 52881.1, 0.00840751/step, 3.00919 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48711500 1905.6991 10330.8847 6799.3096 82.6536 -67532.9921 -835.4929 0.0000 0.0000 21908.4438 -27341.4942 309.6471 -49249.9380 -27168.5849 309.3610 -252.3779 -257.8983 310218.9283 2.8892 1.8582 LDB: ============= START OF LOAD BALANCING ============== 52886.4 LDB: ============== END OF LOAD BALANCING =============== 52886.4 LDB: =============== DONE WITH MIGRATION ================ 52886.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52886.8 LDB: Largest compute 2970 load 0.043162 is 14.3% of average load 0.301842 LDB: Average compute 0.010282 is 3.4% of average load 0.301842 LDB: TIME 52886.8 LOAD: AVG 0.301842 MAX 0.329512 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52886.8 LOAD: AVG 0.301842 MAX 0.329512 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52886.8 LOAD: AVG 0.301842 MAX 0.31829 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52886.8 LDB: =============== DONE WITH MIGRATION ================ 52886.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48712000 478.702 137.941 341.862 137.941 -120.644 121.639 341.862 121.639 229.635 GPRESSURE: 48712000 477.487 132.145 161.599 81.7371 -42.7844 84.6256 418.14 129.545 180.964 PRESSAVG: 48712000 18.4582 73.1031 -2.93288 73.1031 -47.5745 27.4066 -2.93288 27.4066 27.595 GPRESSAVG: 48712000 17.2954 70.5533 -4.68857 72.7833 -46.8906 27.9977 -2.58634 26.334 26.398 TIMING: 48712000 CPU: 52885.3, 0.0085078/step Wall: 52885.3, 0.0085078/step, 3.0439 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48712000 1847.9894 10321.0387 6803.3705 102.4994 -68195.8098 -400.1361 0.0000 0.0000 22000.4879 -27520.5600 310.9480 -49521.0479 -27344.3207 309.7623 195.8975 205.2222 309510.5890 -0.5071 -1.0657 PRESSURE: 48712500 734.62 -159.11 53.4242 -159.11 375.028 -508.827 53.4242 -508.827 -26.8128 GPRESSURE: 48712500 816.96 28.0628 30.266 -91.6835 418.625 -372.092 50.0096 -389.905 -73.8176 PRESSAVG: 48712500 -16.6133 79.7915 -45.4171 79.7915 50.8423 21.6763 -45.4171 21.6763 16.6084 GPRESSAVG: 48712500 -15.9515 81.4121 -45.9186 79.4909 49.1117 21.5418 -44.82 23.2019 15.8248 TIMING: 48712500 CPU: 52889.5, 0.00845305/step Wall: 52889.5, 0.00845305/step, 3.02314 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48712500 1843.7750 10373.5873 6842.4249 95.4391 -68024.9464 -530.6888 0.0000 0.0000 21770.1869 -27630.2219 307.6930 -49400.4088 -27465.4961 309.3266 360.9449 387.2558 308619.0744 16.9458 16.3284 PRESSURE: 48713000 75.2731 157.491 -257.074 157.491 -101.952 361.021 -257.074 361.021 -49.4498 GPRESSURE: 48713000 -19.1251 287.216 -173.98 36.7689 -120.929 408.475 -256.957 238.862 191.256 PRESSAVG: 48713000 11.8788 -2.87773 25.7365 -2.87773 -23.0351 19.8462 25.7365 19.8462 -26.2862 GPRESSAVG: 48713000 13.3257 -2.36698 25.5861 -6.29362 -22.7562 21.459 25.7338 18.4081 -27.0493 TIMING: 48713000 CPU: 52893.8, 0.0085242/step Wall: 52893.8, 0.0085242/step, 3.0474 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48713000 1861.5675 10198.0337 6797.4795 81.0551 -67810.4673 -710.0850 0.0000 0.0000 21897.0955 -27685.3210 309.4867 -49582.4165 -27516.6574 309.1427 -25.3762 17.0673 310475.3115 -12.4808 -12.1599 PRESSURE: 48713500 -114.268 204.662 -87.0863 204.662 67.3415 -84.5266 -87.0863 -84.5266 815.532 GPRESSURE: 48713500 -48.1563 356.383 -144.524 282.11 139.316 -172.464 24.0387 36.6573 763.988 PRESSAVG: 48713500 33.4317 25.995 26.9003 25.995 -33.4385 18.5809 26.9003 18.5809 16.024 GPRESSAVG: 48713500 31.2973 24.2268 25.626 26.7308 -33.4828 18.2808 26.9032 18.7904 15.5782 TIMING: 48713500 CPU: 52898, 0.00844968/step Wall: 52898, 0.00844969/step, 3.01959 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48713500 1821.6185 10236.3852 6819.1310 76.4751 -67812.8169 -492.7974 0.0000 0.0000 22093.7252 -27258.2793 312.2658 -49352.0045 -27086.6483 309.6887 256.2019 285.0494 310270.2411 5.3391 4.4642 LDB: ============= START OF LOAD BALANCING ============== 52900 LDB: ============== END OF LOAD BALANCING =============== 52900 LDB: =============== DONE WITH MIGRATION ================ 52900 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52900.3 LDB: Largest compute 1260 load 0.041412 is 13.7% of average load 0.301231 LDB: Average compute 0.010271 is 3.4% of average load 0.301231 LDB: TIME 52900.3 LOAD: AVG 0.301231 MAX 0.32382 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52900.3 LOAD: AVG 0.301231 MAX 0.32382 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52900.3 LOAD: AVG 0.301231 MAX 0.317768 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52900.3 LDB: =============== DONE WITH MIGRATION ================ 52900.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48714000 32.409 -83.4616 253.653 -83.4616 -74.9517 30.0166 253.653 30.0166 -61.4003 GPRESSURE: 48714000 50.9638 -211.042 140.271 -152.514 -3.89717 -155.692 256.764 -145.433 -65.9829 PRESSAVG: 48714000 19.0077 -4.73825 -9.30897 -4.73825 19.5245 2.47863 -9.30897 2.47863 -0.0100263 GPRESSAVG: 48714000 18.4401 -3.31855 -10.0271 -4.72112 18.8797 1.07244 -8.27961 3.83473 -0.887474 TIMING: 48714000 CPU: 52902.3, 0.00848024/step Wall: 52902.3, 0.00848024/step, 3.02933 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48714000 1856.0810 10361.2879 6759.5858 79.9209 -67399.1493 -610.5818 0.0000 0.0000 21957.2503 -26995.6053 310.3369 -48952.8556 -26821.9090 311.5531 -34.6477 -6.3054 311983.0824 12.8407 12.1441 PRESSURE: 48714500 -151.065 23.1839 776.785 23.1839 -879.376 -107.942 776.785 -107.942 -352.683 GPRESSURE: 48714500 -284.151 259.399 844.023 153.173 -703.939 -188.471 460.277 -195.329 -379.522 PRESSAVG: 48714500 -13.0784 40.6149 36.8361 40.6149 13.59 22.8293 36.8361 22.8293 6.06509 GPRESSAVG: 48714500 -12.6372 42.4739 37.4802 40.0872 14.7148 24.7956 36.9233 23.0912 6.67969 TIMING: 48714500 CPU: 52906.5, 0.00849391/step Wall: 52906.5, 0.00849391/step, 3.03303 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48714500 1850.4010 10409.1113 6829.7434 91.4022 -67198.0068 -838.5412 0.0000 0.0000 22025.1966 -26830.6935 311.2973 -48855.8900 -26660.9902 312.2922 -461.0413 -455.8706 311678.5596 2.1922 2.9191 WRITING COORDINATES TO DCD FILE AT STEP 48715000 WRITING COORDINATES TO RESTART FILE AT STEP 48715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48715000 151.58 29.5959 147.593 29.5959 -136.081 -250.494 147.593 -250.494 167.417 GPRESSURE: 48715000 171.752 -123.278 84.3749 133.84 -111.374 -160.608 43.1512 -23.6829 127.458 PRESSAVG: 48715000 24.5137 16.2018 57.3542 16.2018 -37.7089 -33.952 57.3542 -33.952 -35.3593 GPRESSAVG: 48715000 24.5742 13.8815 58.4107 17.8212 -37.0919 -33.6955 59.8391 -34.8538 -36.7067 TIMING: 48715000 CPU: 52910.8, 0.00858335/step Wall: 52910.8, 0.00858335/step, 3.06378 hours remaining, 3881.757812 MB of memory 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 1826.5290 10253.4168 6887.5849 100.5238 -67359.9007 -737.7695 0.0000 0.0000 21945.6869 -27083.9288 310.1735 -49029.6157 -26913.5377 312.7558 60.9719 62.6116 311837.7847 -16.1849 -16.4081 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48715000 LDB: ============= START OF LOAD BALANCING ============== 52913.6 LDB: ============== END OF LOAD BALANCING =============== 52913.6 LDB: =============== DONE WITH MIGRATION ================ 52913.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52914 LDB: Largest compute 128 load 0.043105 is 14.4% of average load 0.299999 LDB: Average compute 0.010251 is 3.4% of average load 0.299999 LDB: TIME 52914 LOAD: AVG 0.299999 MAX 0.322258 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52914 LOAD: AVG 0.299999 MAX 0.322258 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52914 LOAD: AVG 0.299999 MAX 0.316387 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52914 LDB: =============== DONE WITH MIGRATION ================ 52914 Info: useSync: 1 useProxySync: 0 PRESSURE: 48715500 -112.172 -131.776 -29.5801 -131.776 162.135 177.744 -29.5801 177.744 -192.165 GPRESSURE: 48715500 -87.1468 -60.0178 22.8505 -236.556 190.444 218.951 88.0659 176.744 -235.363 PRESSAVG: 48715500 28.8915 25.0285 20.6514 25.0285 -87.0803 -20.1634 20.6514 -20.1634 9.10791 GPRESSAVG: 48715500 27.5181 26.8576 21.7139 25.6056 -86.9936 -20.4393 20.6014 -20.8585 10.5542 TIMING: 48715500 CPU: 52915, 0.00848711/step Wall: 52915, 0.00848711/step, 3.02825 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48715500 1839.4099 10360.0201 6883.3994 73.0587 -67496.0896 -686.2138 0.0000 0.0000 22099.7905 -26926.6247 312.3515 -49026.4152 -26757.6967 311.7831 -47.4006 -44.0222 312790.4383 -16.3603 -16.3071 PRESSURE: 48716000 47.6372 -275.263 313.357 -275.263 489.021 -212.007 313.357 -212.007 -12.8612 GPRESSURE: 48716000 235.247 -92.8768 118.796 -111.27 377.019 -511.615 265.816 -226.015 42.477 PRESSAVG: 48716000 58.6635 19.4725 30.8586 19.4725 -12.2691 -58.7941 30.8586 -58.7941 -48.5315 GPRESSAVG: 48716000 59.2024 17.5823 28.2662 16.3161 -11.8223 -59.4457 29.7227 -58.1131 -49.1086 TIMING: 48716000 CPU: 52919.3, 0.00844061/step Wall: 52919.3, 0.00844061/step, 3.01048 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48716000 1872.7447 10282.7573 6840.2178 87.7689 -67715.0983 -542.1466 0.0000 0.0000 22142.8185 -27030.9377 312.9597 -49173.7562 -26853.0910 311.5726 174.5989 218.2478 310649.9670 -0.7123 -0.5762 PRESSURE: 48716500 -25.7354 -142.506 -95.3182 -142.506 888.688 -84.6481 -95.3182 -84.6481 550.471 GPRESSURE: 48716500 -27.8113 -201.238 -125.094 -0.236457 789.408 -37.9954 -46.6411 -155.577 672.048 PRESSAVG: 48716500 24.6731 6.16958 -9.95778 6.16958 -6.32213 -17.5428 -9.95778 -17.5428 16.8229 GPRESSAVG: 48716500 23.6202 6.04458 -8.36237 5.51483 -5.94476 -17.2607 -7.3277 -18.4663 16.0607 TIMING: 48716500 CPU: 52923.5, 0.00840893/step Wall: 52923.5, 0.00840893/step, 2.99802 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48716500 1871.2570 10361.0052 6848.3888 81.2854 -67908.6356 -335.4021 0.0000 0.0000 21886.6569 -27195.4445 309.3392 -49082.1014 -27021.8506 311.9207 471.1412 477.8815 311476.1257 11.7246 11.2453 LDB: ============= START OF LOAD BALANCING ============== 52927.1 LDB: ============== END OF LOAD BALANCING =============== 52927.1 LDB: =============== DONE WITH MIGRATION ================ 52927.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52927.5 LDB: Largest compute 89 load 0.042639 is 14.2% of average load 0.301253 LDB: Average compute 0.010269 is 3.4% of average load 0.301253 LDB: TIME 52927.5 LOAD: AVG 0.301253 MAX 0.330158 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52927.5 LOAD: AVG 0.301253 MAX 0.330158 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52927.5 LOAD: AVG 0.301253 MAX 0.317814 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52927.5 LDB: =============== DONE WITH MIGRATION ================ 52927.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48717000 -176.684 529.68 77.8655 529.68 518.869 -317.261 77.8655 -317.261 181.601 GPRESSURE: 48717000 -282.601 394.731 -37.0297 441.762 483.653 -333.227 -50.2706 -237.927 362.986 PRESSAVG: 48717000 -0.462593 -20.9686 -89.7082 -20.9686 -0.978527 -36.2942 -89.7082 -36.2942 -2.87375 GPRESSAVG: 48717000 -0.100239 -20.1099 -89.2591 -20.2191 -0.161837 -34.7493 -89.4286 -34.6433 -3.09434 TIMING: 48717000 CPU: 52927.7, 0.00845807/step Wall: 52927.7, 0.00845807/step, 3.01436 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48717000 1943.6636 10443.7760 6793.0090 84.1963 -67856.9032 -591.0732 0.0000 0.0000 21986.3452 -27196.9863 310.7481 -49183.3315 -27023.8410 311.2719 174.5954 188.0127 311908.4733 -1.4383 -1.1188 PRESSURE: 48717500 437.272 248.806 -156.527 248.806 273.302 -75.3597 -156.527 -75.3597 251.4 GPRESSURE: 48717500 346.611 158.398 -214.14 351.476 453.443 7.05845 -149.865 -97.0032 226.196 PRESSAVG: 48717500 60.4659 18.2129 -27.1815 18.2129 -89.1264 -19.3949 -27.1815 -19.3949 14.0173 GPRESSAVG: 48717500 62.1712 17.9403 -26.2821 20.2781 -86.9778 -19.4624 -26.6753 -18.7684 15.3858 TIMING: 48717500 CPU: 52931.9, 0.00845719/step Wall: 52931.9, 0.00845719/step, 3.01287 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48717500 1879.6279 10340.2084 6848.8702 82.1655 -68008.0388 -487.2942 0.0000 0.0000 21802.2343 -27542.2265 308.1460 -49344.4609 -27363.9569 310.0321 320.6582 342.0831 310721.6447 -4.8811 -3.1403 PRESSURE: 48718000 60.265 450.782 -64.4475 450.782 37.8348 167.078 -64.4475 167.078 20.9486 GPRESSURE: 48718000 96.7071 469.101 -96.028 145.275 148.85 233.792 -111.78 259.468 -36.5312 PRESSAVG: 48718000 29.5716 -35.4287 -106.488 -35.4287 2.74215 -3.47048 -106.488 -3.47048 -14.0446 GPRESSAVG: 48718000 29.6444 -36.1864 -107.44 -35.7839 2.03754 -4.84384 -109.992 -3.91019 -15.8347 TIMING: 48718000 CPU: 52936.2, 0.00848812/step Wall: 52936.2, 0.00848812/step, 3.02271 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48718000 1866.0209 10431.8197 6855.2412 100.4232 -67935.0679 -456.3995 0.0000 0.0000 21584.6085 -27553.3540 305.0701 -49137.9625 -27393.1190 309.0800 39.6828 69.6754 311714.5092 6.0897 5.2824 LDB: ============= START OF LOAD BALANCING ============== 52940.7 LDB: ============== END OF LOAD BALANCING =============== 52940.7 LDB: =============== DONE WITH MIGRATION ================ 52940.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52941 LDB: Largest compute 89 load 0.041801 is 13.9% of average load 0.300647 LDB: Average compute 0.010247 is 3.4% of average load 0.300647 LDB: TIME 52941 LOAD: AVG 0.300647 MAX 0.325329 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52941 LOAD: AVG 0.300647 MAX 0.325329 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52941 LOAD: AVG 0.300647 MAX 0.317016 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52941 LDB: =============== DONE WITH MIGRATION ================ 52941 Info: useSync: 1 useProxySync: 0 PRESSURE: 48718500 249.347 -55.1334 157.047 -55.1334 355.398 327.059 157.047 327.059 91.8967 GPRESSURE: 48718500 430.556 128.492 248.551 -84.7049 214.476 242.594 335.527 338.086 193.984 PRESSAVG: 48718500 37.6887 34.7552 -64.7834 34.7552 -28.0848 21.6054 -64.7834 21.6054 26.6936 GPRESSAVG: 48718500 37.3075 36.0734 -65.4134 37.525 -29.3908 21.2566 -64.8534 21.1763 26.3475 TIMING: 48718500 CPU: 52940.4, 0.00851143/step Wall: 52940.4, 0.00851143/step, 3.02983 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48718500 1902.6915 10290.3288 6867.3753 92.3384 -67579.5806 -582.2666 0.0000 0.0000 21932.6327 -27076.4804 309.9890 -49009.1131 -26899.8640 310.7927 232.2141 279.6721 310226.7770 12.0992 11.4214 PRESSURE: 48719000 -223.452 -355.961 58.9764 -355.961 364.362 -159.665 58.9764 -159.665 359.074 GPRESSURE: 48719000 -141.151 -251.037 73.6586 -277.806 222.33 -55.2647 3.17474 -162.896 466.297 PRESSAVG: 48719000 17.4195 33.2765 -41.507 33.2765 -35.8012 29.893 -41.507 29.893 -12.0273 GPRESSAVG: 48719000 17.9348 33.4908 -43.2417 34.0157 -33.9868 29.731 -40.3574 29.4288 -12.0537 TIMING: 48719000 CPU: 52944.7, 0.00846971/step Wall: 52944.7, 0.00846971/step, 3.01381 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48719000 1845.2057 10254.5655 6814.9355 79.8844 -67491.1291 -751.4525 0.0000 0.0000 22172.4872 -27075.5033 313.3790 -49247.9905 -26905.6278 311.2052 166.6614 182.4922 310889.7129 -10.1363 -9.3685 PRESSURE: 48719500 -41.6564 186.441 17.3432 186.441 114.681 -317.659 17.3432 -317.659 -193.012 GPRESSURE: 48719500 -119.416 -21.1133 -23.5414 405.153 199.885 -34.6485 -23.8522 -195.006 -83.9929 PRESSAVG: 48719500 73.9876 22.4774 -8.20281 22.4774 -9.42068 -14.298 -8.20281 -14.298 14.6743 GPRESSAVG: 48719500 75.1877 21.4972 -7.44473 22.5483 -5.86264 -12.5621 -8.20835 -13.6841 14.7525 TIMING: 48719500 CPU: 52948.9, 0.00851192/step Wall: 52948.9, 0.00851192/step, 3.02764 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48719500 1888.3302 10266.2304 6882.7699 80.3807 -67554.0213 -765.6530 0.0000 0.0000 22165.6505 -27036.3126 313.2824 -49201.9632 -26858.7752 311.9751 -39.9959 -1.1746 309292.5423 26.4137 28.0259 LDB: ============= START OF LOAD BALANCING ============== 52954.3 LDB: ============== END OF LOAD BALANCING =============== 52954.3 LDB: =============== DONE WITH MIGRATION ================ 52954.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52954.6 LDB: Largest compute 2939 load 0.040957 is 13.7% of average load 0.299477 LDB: Average compute 0.010243 is 3.4% of average load 0.299477 LDB: TIME 52954.6 LOAD: AVG 0.299477 MAX 0.323105 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52954.6 LOAD: AVG 0.299477 MAX 0.323105 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52954.6 LOAD: AVG 0.299477 MAX 0.315522 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52954.6 LDB: =============== DONE WITH MIGRATION ================ 52954.6 Info: useSync: 1 useProxySync: 0 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 260.082 15.3325 16.4666 15.3325 490.73 215.598 16.4666 215.598 437.407 GPRESSURE: 48720000 396.86 150.203 0.920309 174.694 421.962 264.259 -319.049 59.5917 439.4 PRESSAVG: 48720000 47.6871 46.3777 -41.0725 46.3777 -57.5358 -25.7375 -41.0725 -25.7375 24.1798 GPRESSAVG: 48720000 46.7303 47.2459 -41.4679 44.6143 -58.624 -26.2448 -41.3926 -27.4264 23.106 TIMING: 48720000 CPU: 52953.2, 0.00853195/step Wall: 52953.2, 0.00853195/step, 3.03358 hours remaining, 3881.757812 MB of memory 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 1861.3717 10225.8586 6859.2208 69.5003 -67763.5173 -601.8257 0.0000 0.0000 21855.9976 -27493.3940 308.9058 -49349.3917 -27318.9342 310.8893 396.0731 419.4074 309178.4567 4.7770 3.7374 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48720000 PRESSURE: 48720500 62.4822 -13.0165 134.164 -13.0165 -468.351 -179.089 134.164 -179.089 -105.287 GPRESSURE: 48720500 93.0092 30.562 -57.8226 -52.801 -456.192 -62.5362 245.406 -25.6114 -78.5242 PRESSAVG: 48720500 52.9157 0.404842 -39.0567 0.404842 -30.2753 3.5937 -39.0567 3.5937 16.0606 GPRESSAVG: 48720500 50.9552 -1.71413 -38.4602 0.635773 -30.6177 2.51863 -39.7159 3.3303 16.9733 TIMING: 48720500 CPU: 52957.4, 0.00846465/step Wall: 52957.4, 0.00846465/step, 3.00848 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48720500 1840.6282 10276.0436 6858.0776 80.9647 -67891.1300 -591.2810 0.0000 0.0000 21670.6177 -27756.0792 306.2857 -49426.6969 -27583.0474 308.7828 -170.3853 -147.2355 310393.5876 12.9003 12.4370 PRESSURE: 48721000 442.045 53.2094 -201.279 53.2094 -221.919 237.495 -201.279 237.495 433.902 GPRESSURE: 48721000 263.385 -83.8875 -252.961 -73.6682 -313.7 68.4214 -112.39 246.395 714.953 PRESSAVG: 48721000 43.4299 -9.97603 -21.2552 -9.97603 -88.4636 46.0824 -21.2552 46.0824 54.9467 GPRESSAVG: 48721000 43.1421 -9.80344 -22.6793 -9.01366 -87.1418 45.4769 -20.9958 48.8294 57.6312 TIMING: 48721000 CPU: 52961.7, 0.0084775/step Wall: 52961.7, 0.0084775/step, 3.01187 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48721000 1852.3720 10227.9994 6793.5559 78.6306 -67821.9268 -743.2090 0.0000 0.0000 21834.6321 -27777.9459 308.6039 -49612.5780 -27600.9544 307.7758 218.0093 221.5459 308789.4105 3.3043 4.5439 PRESSURE: 48721500 -35.1373 -191.658 -581.525 -191.658 -11.7912 365.302 -581.525 365.302 561.512 GPRESSURE: 48721500 -120.364 -348.141 -642.99 -42.6904 49.1605 165.706 -334.643 106.344 566.644 PRESSAVG: 48721500 10.1966 17.0276 -75.1177 17.0276 -13.8636 34.7916 -75.1177 34.7916 7.43789 GPRESSAVG: 48721500 9.38389 17.0126 -75.1419 15.2583 -11.986 37.5137 -74.6436 34.0389 5.30972 TIMING: 48721500 CPU: 52965.9, 0.00851269/step Wall: 52965.9, 0.00851269/step, 3.02319 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48721500 1871.9382 10393.4174 6852.2111 94.2455 -67501.9605 -797.3692 0.0000 0.0000 21811.2447 -27276.2727 308.2733 -49087.5174 -27108.4713 309.0581 171.5279 165.1467 310966.9977 1.2570 0.9025 LDB: ============= START OF LOAD BALANCING ============== 52967.9 LDB: ============== END OF LOAD BALANCING =============== 52967.9 LDB: =============== DONE WITH MIGRATION ================ 52967.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52968.2 LDB: Largest compute 1414 load 0.044146 is 14.7% of average load 0.300988 LDB: Average compute 0.010258 is 3.4% of average load 0.300988 LDB: TIME 52968.2 LOAD: AVG 0.300988 MAX 0.324644 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52968.2 LOAD: AVG 0.300988 MAX 0.324644 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52968.2 LOAD: AVG 0.300988 MAX 0.317047 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52968.2 LDB: =============== DONE WITH MIGRATION ================ 52968.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48722000 -20.4264 -9.78737 -8.19234 -9.78737 155.63 -297.752 -8.19234 -297.752 246.679 GPRESSURE: 48722000 32.9889 248.568 -131.006 -134.686 199.307 -414.557 -49.1934 -278.807 134.498 PRESSAVG: 48722000 -59.3141 49.0449 64.057 49.0449 -15.441 79.7637 64.057 79.7637 13.7073 GPRESSAVG: 48722000 -61.3248 50.093 67.2519 45.6019 -16.2127 79.0693 62.1793 79.3849 14.2003 TIMING: 48722000 CPU: 52970.2, 0.00850227/step Wall: 52970.2, 0.00850227/step, 3.01831 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48722000 1866.7741 10306.3553 6863.6715 65.7012 -67797.6237 -623.8287 0.0000 0.0000 21977.5639 -27341.3864 310.6240 -49318.9503 -27168.1260 310.1950 127.2944 122.2646 310744.5627 -20.3492 -21.1124 PRESSURE: 48722500 -223.747 -196.311 -106.145 -196.311 -244.069 72.8915 -106.145 72.8915 -754.933 GPRESSURE: 48722500 -203.04 -330.127 -140.939 -89.1943 -306.443 200.941 -33.939 -133.513 -697.497 PRESSAVG: 48722500 1.58585 78.9462 -1.73678 78.9462 -2.33273 -13.9908 -1.73678 -13.9908 35.6001 GPRESSAVG: 48722500 2.58187 80.2319 -3.1305 79.8924 -4.56883 -16.1887 0.264841 -13.9165 35.7012 TIMING: 48722500 CPU: 52974.4, 0.00841901/step Wall: 52974.4, 0.00841901/step, 2.98758 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48722500 1908.8002 10348.1342 6799.5749 92.7236 -67595.3971 -830.6481 0.0000 0.0000 21919.2919 -27357.5204 309.8004 -49276.8123 -27184.2816 309.8051 -407.5832 -402.3269 312009.7712 11.6177 11.2381 PRESSURE: 48723000 610.688 -256.315 226.586 -256.315 423.999 208.767 226.586 208.767 215.572 GPRESSURE: 48723000 595.843 -209.73 307.803 -217.194 423.005 364.282 103.699 212.962 285.575 PRESSAVG: 48723000 -0.207267 -1.97908 -57.4819 -1.97908 2.83614 -44.6837 -57.4819 -44.6837 -30.9328 GPRESSAVG: 48723000 0.341 -0.112013 -57.5232 -2.9512 1.25279 -44.8849 -58.7987 -44.9055 -31.3946 TIMING: 48723000 CPU: 52978.6, 0.0084495/step Wall: 52978.6, 0.0084495/step, 2.99723 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48723000 1804.9767 10340.6763 6773.5738 87.4153 -67822.6521 -556.1751 0.0000 0.0000 21866.2780 -27505.9071 309.0511 -49372.1851 -27335.3698 309.2564 416.7530 434.8080 311034.5600 -9.4346 -9.9336 LDB: ============= START OF LOAD BALANCING ============== 52981.4 LDB: ============== END OF LOAD BALANCING =============== 52981.4 LDB: =============== DONE WITH MIGRATION ================ 52981.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52981.7 LDB: Largest compute 2865 load 0.041541 is 13.8% of average load 0.300107 LDB: Average compute 0.010231 is 3.4% of average load 0.300107 LDB: TIME 52981.8 LOAD: AVG 0.300107 MAX 0.324247 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52981.8 LOAD: AVG 0.300107 MAX 0.324247 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52981.8 LOAD: AVG 0.300107 MAX 0.316234 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52981.8 LDB: =============== DONE WITH MIGRATION ================ 52981.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48723500 -864.617 342.602 -71.4844 342.602 -489.05 -109.607 -71.4844 -109.607 -100.209 GPRESSURE: 48723500 -851.308 288.261 -72.4502 277.346 -383.142 -71.2909 29.4583 -137.888 -161.381 PRESSAVG: 48723500 -128.315 37.8912 5.53276 37.8912 44.71 -12.5802 5.53276 -12.5802 1.71187 GPRESSAVG: 48723500 -128.934 36.3032 6.42358 40.7502 45.646 -14.7846 6.23243 -11.9426 2.25311 TIMING: 48723500 CPU: 52982.8, 0.00846717/step Wall: 52982.8, 0.00846717/step, 3.00232 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48723500 1862.3467 10359.8168 6852.0434 75.8241 -67854.5157 -603.4221 0.0000 0.0000 22099.8702 -27208.0367 312.3527 -49307.9069 -27036.1748 309.7271 -484.6254 -465.2769 311692.4830 -27.2977 -27.0118 PRESSURE: 48724000 63.6028 -200.652 365.589 -200.652 -148.845 47.3387 365.589 47.3387 -201.91 GPRESSURE: 48724000 38.8717 -101.488 289.612 -80.6766 -112.868 45.5657 352.438 94.8767 -175.637 PRESSAVG: 48724000 -84.1367 19.123 11.5107 19.123 56.998 -42.5588 11.5107 -42.5588 16.3124 GPRESSAVG: 48724000 -85.5207 17.1529 13.4008 18.8008 57.5617 -42.8888 9.8882 -44.1908 16.5407 TIMING: 48724000 CPU: 52987.1, 0.00846337/step Wall: 52987.1, 0.00846337/step, 2.99979 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48724000 1843.0942 10430.5331 6792.1076 81.4226 -67734.4297 -658.7495 0.0000 0.0000 22059.3588 -27186.6628 311.7801 -49246.0216 -27009.5623 311.1567 -95.7171 -83.2110 311317.0986 -3.6088 -3.8061 PRESSURE: 48724500 372.214 -40.662 -58.7209 -40.662 164.842 -215.172 -58.7209 -215.172 123.978 GPRESSURE: 48724500 455.68 40.3196 19.3811 -200.805 260.387 -112.882 43.8723 -50.9813 -11.6156 PRESSAVG: 48724500 -6.55608 -12.4288 16.132 -12.4288 20.895 -14.5197 16.132 -14.5197 -28.1852 GPRESSAVG: 48724500 -5.60081 -9.00143 14.9404 -11.3907 18.3371 -13.0666 16.1274 -14.0071 -27.3635 TIMING: 48724500 CPU: 52991.3, 0.00848902/step Wall: 52991.3, 0.00848902/step, 3.00771 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48724500 1828.6164 10413.2033 6857.3732 86.5559 -67719.6548 -500.7002 0.0000 0.0000 21784.6612 -27249.9450 307.8976 -49034.6062 -27086.9335 311.2228 220.3445 234.8171 312491.2479 -4.6154 -4.8757 LDB: ============= START OF LOAD BALANCING ============== 52995 LDB: ============== END OF LOAD BALANCING =============== 52995 LDB: =============== DONE WITH MIGRATION ================ 52995 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52995.3 LDB: Largest compute 278 load 0.040921 is 13.7% of average load 0.299583 LDB: Average compute 0.010208 is 3.4% of average load 0.299583 LDB: TIME 52995.3 LOAD: AVG 0.299583 MAX 0.325911 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 52995.3 LOAD: AVG 0.299583 MAX 0.325911 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 52995.3 LOAD: AVG 0.299583 MAX 0.316019 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 52995.3 LDB: =============== DONE WITH MIGRATION ================ 52995.3 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 48725000 -125.698 -235.222 -334.558 -235.222 317.302 93.3481 -334.558 93.3481 357.021 GPRESSURE: 48725000 -147.379 -266.54 -313.169 -164.876 326.257 98.5269 -359.052 171.085 435.072 PRESSAVG: 48725000 -77.9 31.0432 28.4975 31.0432 52.7854 -66.4407 28.4975 -66.4407 -14.9897 GPRESSAVG: 48725000 -77.3765 30.9585 28.7625 32.7958 53.272 -68.2072 28.1429 -68.8724 -14.6238 TIMING: 48725000 CPU: 52995.7, 0.00869989/step Wall: 52995.7, 0.00869989/step, 3.08121 hours remaining, 3881.757812 MB of memory 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 1904.6639 10270.8803 6864.6175 75.4269 -67948.0564 -390.4305 0.0000 0.0000 21897.3512 -27325.5472 309.4903 -49222.8983 -27164.5574 310.2014 182.8751 204.6499 311502.3817 -13.3681 -12.9094 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48725000 PRESSURE: 48725500 -959.245 -120.625 60.5224 -120.625 705.886 -323.212 60.5224 -323.212 -91.6406 GPRESSURE: 48725500 -676.845 -92.0079 3.78063 83.8362 530.455 -233.803 -80.8205 -211.753 -106.178 PRESSAVG: 48725500 -104.098 -20.6692 -24.3112 -20.6692 82.108 -72.1163 -24.3112 -72.1163 -9.38619 GPRESSAVG: 48725500 -102.337 -20.6817 -25.9018 -20.2987 83.5947 -73.7177 -25.3366 -74.0797 -9.34637 TIMING: 48725500 CPU: 52999.9, 0.00846344/step Wall: 52999.9, 0.00846343/step, 2.99629 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48725500 1919.7527 10259.2342 6783.8276 87.7943 -67737.7538 -656.2776 0.0000 0.0000 21967.8168 -27375.6058 310.4863 -49343.4226 -27200.0884 310.2261 -114.9997 -84.1890 310502.7906 -10.4587 -9.3629 PRESSURE: 48726000 -316.455 -17.5025 59.7589 -17.5025 -10.7505 95.9328 59.7589 95.9328 -405.013 GPRESSURE: 48726000 -310.041 -173.549 -129.164 60.6807 173.596 -22.5756 -161.913 235.033 -532.301 PRESSAVG: 48726000 -65.6504 42.9716 -7.53371 42.9716 79.4426 38.5217 -7.53371 38.5217 -24.3317 GPRESSAVG: 48726000 -64.8823 42.0003 -8.19718 43.2014 82.9623 36.6027 -8.64166 40.0375 -24.3849 TIMING: 48726000 CPU: 53004.1, 0.00843899/step Wall: 53004.1, 0.00843899/step, 2.98646 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48726000 1878.5142 10373.8023 6835.7648 80.8138 -67514.8464 -847.9034 0.0000 0.0000 21829.8149 -27364.0398 308.5358 -49193.8547 -27198.0614 310.7956 -244.0730 -222.9151 311331.8276 -3.5132 -2.1016 LDB: ============= START OF LOAD BALANCING ============== 53008.6 LDB: ============== END OF LOAD BALANCING =============== 53008.6 LDB: =============== DONE WITH MIGRATION ================ 53008.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53008.9 LDB: Largest compute 2865 load 0.039315 is 13.1% of average load 0.299832 LDB: Average compute 0.010230 is 3.4% of average load 0.299832 LDB: TIME 53008.9 LOAD: AVG 0.299832 MAX 0.326193 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53008.9 LOAD: AVG 0.299832 MAX 0.326193 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53008.9 LOAD: AVG 0.299832 MAX 0.314507 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53008.9 LDB: =============== DONE WITH MIGRATION ================ 53008.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48726500 -171.004 31.3355 329.421 31.3355 -90.3165 97.8454 329.421 97.8454 88.4953 GPRESSURE: 48726500 -126.061 -5.91232 311.014 392.078 -68.8063 9.86467 420.035 88.2293 156.095 PRESSAVG: 48726500 -15.6619 -5.13498 -3.83674 -5.13498 43.628 30.9109 -3.83674 30.9109 17.2098 GPRESSAVG: 48726500 -15.1547 -4.12089 -2.70239 -3.35566 42.9973 32.002 -4.8057 32.0212 17.3507 TIMING: 48726500 CPU: 53008.3, 0.0084366/step Wall: 53008.3, 0.0084366/step, 2.98445 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48726500 1806.9101 10287.1013 6788.3642 80.2773 -67769.8397 -667.5746 0.0000 0.0000 22243.8476 -27230.9137 314.3876 -49474.7613 -27059.3721 310.2717 -57.6084 -12.9243 310620.6864 15.0586 15.0644 PRESSURE: 48727000 -57.9758 -30.3602 83.9702 -30.3602 401.445 -114.185 83.9702 -114.185 43.0192 GPRESSURE: 48727000 68.8636 70.0712 50.7394 -144.233 178.316 13.83 246.317 -213.756 110.593 PRESSAVG: 48727000 -16.1255 0.820894 -46.2922 0.820894 -29.0895 -3.99895 -46.2922 -3.99895 27.8746 GPRESSAVG: 48727000 -17.1583 0.398397 -44.2166 0.332939 -27.4795 -4.58288 -45.5065 -2.11186 27.263 TIMING: 48727000 CPU: 53012.6, 0.0084585/step Wall: 53012.6, 0.0084585/step, 2.99102 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48727000 1884.0304 10358.9274 6849.5884 86.9585 -67944.3801 -376.5376 0.0000 0.0000 21892.7476 -27248.6655 309.4253 -49141.4130 -27072.8973 311.0024 128.8293 119.2574 311268.2568 -5.7801 -5.7916 PRESSURE: 48727500 -80.5048 52.063 141.845 52.063 10.8236 -96.525 141.845 -96.525 23.1541 GPRESSURE: 48727500 8.69518 -43.1951 73.2908 21.8719 73.3987 -106.453 90.0724 -115.318 -111.199 PRESSAVG: 48727500 -20.4802 68.2863 -88.2637 68.2863 24.3878 -39.8793 -88.2637 -39.8793 25.2044 GPRESSAVG: 48727500 -21.78 66.6477 -88.0401 68.8925 25.4776 -39.1502 -87.0343 -39.5103 24.8852 TIMING: 48727500 CPU: 53016.8, 0.00839991/step Wall: 53016.8, 0.00839991/step, 2.96914 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48727500 1878.6448 10349.4849 6826.0964 78.2010 -68078.4462 -495.6090 0.0000 0.0000 21967.8884 -27473.7396 310.4873 -49441.6280 -27301.4016 309.5353 -15.5090 -9.7018 310532.6491 9.7040 9.5276 LDB: ============= START OF LOAD BALANCING ============== 53022.1 LDB: ============== END OF LOAD BALANCING =============== 53022.1 LDB: =============== DONE WITH MIGRATION ================ 53022.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53022.4 LDB: Largest compute 2970 load 0.042277 is 14.0% of average load 0.301409 LDB: Average compute 0.010291 is 3.4% of average load 0.301409 LDB: TIME 53022.4 LOAD: AVG 0.301409 MAX 0.323726 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53022.4 LOAD: AVG 0.301409 MAX 0.323726 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53022.4 LOAD: AVG 0.301409 MAX 0.317964 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53022.4 LDB: =============== DONE WITH MIGRATION ================ 53022.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48728000 240.773 50.8479 -69.4795 50.8479 -227.569 -85.819 -69.4795 -85.819 371.025 GPRESSURE: 48728000 322.6 119.642 -5.77322 96.0456 -230.434 -154.943 -136.727 -78.8599 330.69 PRESSAVG: 48728000 -16.4864 64.0958 -12.8203 64.0958 45.2181 -19.8049 -12.8203 -19.8049 32.6462 GPRESSAVG: 48728000 -16.507 65.4889 -13.3002 63.8464 45.4291 -17.7811 -12.6802 -20.7609 33.9748 TIMING: 48728000 CPU: 53021, 0.0084338/step Wall: 53021, 0.0084338/step, 2.97994 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48728000 1905.9551 10295.2352 6848.4408 86.7311 -67810.0988 -673.5583 0.0000 0.0000 21980.4385 -27366.8564 310.6647 -49347.2948 -27194.2991 310.1542 128.0763 140.9521 309506.4991 20.4593 20.9656 PRESSURE: 48728500 228.084 35.6336 115.426 35.6336 -33.6732 356.954 115.426 356.954 327.242 GPRESSURE: 48728500 234.288 -79.1584 50.7843 13.9591 45.186 309.731 319.092 405.23 351.755 PRESSAVG: 48728500 -4.18746 40.3727 -1.04985 40.3727 -21.9202 -36.8485 -1.04985 -36.8485 11.1244 GPRESSAVG: 48728500 -5.52248 40.537 -0.844858 39.749 -21.7404 -36.5635 -0.5341 -39.8842 10.2487 TIMING: 48728500 CPU: 53025.2, 0.00838561/step Wall: 53025.2, 0.00838561/step, 2.96175 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48728500 1845.5199 10294.6961 6830.3703 80.6445 -67968.6190 -454.8753 0.0000 0.0000 21938.7276 -27433.5359 310.0751 -49372.2635 -27266.6261 310.3953 173.8846 210.4096 310304.2097 -4.9944 -5.6714 PRESSURE: 48729000 -576.879 -233.238 -220.601 -233.238 143.817 132.078 -220.601 132.078 17.7307 GPRESSURE: 48729000 -523.603 -207.903 -320.061 -87.3107 92.2793 188.712 -225.094 -88.8239 160.039 PRESSAVG: 48729000 -6.58278 25.0815 5.66517 25.0815 7.18684 -0.635139 5.66517 -0.635139 -21.4146 GPRESSAVG: 48729000 -6.05598 24.2952 4.52063 24.6966 5.87327 0.343552 2.66307 0.461746 -20.8775 TIMING: 48729000 CPU: 53029.4, 0.00838514/step Wall: 53029.4, 0.00838515/step, 2.96042 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48729000 1888.0971 10324.9285 6869.1495 82.3747 -67868.2887 -512.2718 0.0000 0.0000 21976.3277 -27239.6828 310.6066 -49216.0105 -27064.2608 309.7633 -138.4438 -90.4281 310951.3705 -6.9368 -7.0201 PRESSURE: 48729500 -238.577 -29.2573 -2.65758 -29.2573 21.0783 -304.328 -2.65758 -304.328 277.537 GPRESSURE: 48729500 -28.8281 102.29 41.1545 -16.876 -76.9729 -223.09 -79.9475 -94.0944 244.795 PRESSAVG: 48729500 -54.9535 23.7722 -20.8663 23.7722 -11.2314 -18.31 -20.8663 -18.31 -22.8176 GPRESSAVG: 48729500 -55.127 22.3757 -22.885 24.1342 -12.1573 -20.032 -19.1922 -15.9954 -21.9575 TIMING: 48729500 CPU: 53033.6, 0.00838984/step Wall: 53033.6, 0.00838984/step, 2.96091 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48729500 1923.5206 10330.0020 6875.7678 72.9098 -67532.2486 -840.0315 0.0000 0.0000 22201.6094 -26968.4705 313.7906 -49170.0799 -26787.7430 311.3443 20.0128 46.3314 312357.6008 -29.6675 -29.7473 LDB: ============= START OF LOAD BALANCING ============== 53035.5 LDB: ============== END OF LOAD BALANCING =============== 53035.5 LDB: =============== DONE WITH MIGRATION ================ 53035.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53035.9 LDB: Largest compute 2865 load 0.041502 is 13.8% of average load 0.300420 LDB: Average compute 0.010221 is 3.4% of average load 0.300420 LDB: TIME 53035.9 LOAD: AVG 0.30042 MAX 0.319931 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53035.9 LOAD: AVG 0.30042 MAX 0.319931 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53035.9 LOAD: AVG 0.30042 MAX 0.316841 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53035.9 LDB: =============== DONE WITH MIGRATION ================ 53035.9 Info: useSync: 1 useProxySync: 0 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 473.506 286.476 112.207 286.476 -554.452 68.1131 112.207 68.1131 -116.948 GPRESSURE: 48730000 420.488 265.775 77.3458 353.286 -541.246 70.7079 268.498 158.793 -37.8911 PRESSAVG: 48730000 11.4188 29.7525 -9.29343 29.7525 -8.91207 -1.03511 -9.29343 -1.03511 9.99777 GPRESSAVG: 48730000 11.3483 32.7734 -8.63793 27.7692 -7.6124 -0.916942 -8.49189 -4.18443 11.5297 TIMING: 48730000 CPU: 53037.8, 0.00841684/step Wall: 53037.8, 0.00841684/step, 2.96928 hours remaining, 3881.757812 MB of memory 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 1939.1941 10437.4774 6846.9235 84.2941 -67569.7214 -661.0413 0.0000 0.0000 21927.7555 -26995.1182 309.9201 -48922.8736 -26819.8427 311.9509 -65.9648 -52.8828 312437.5096 4.1681 5.0886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48730000 PRESSURE: 48730500 -574.636 159.559 -377.997 159.559 -101.847 -161.043 -377.997 -161.043 175.052 GPRESSURE: 48730500 -401.548 22.7668 -389.322 265.446 -54.901 -120.261 -364.746 -158.356 22.4732 PRESSAVG: 48730500 -30.5332 32.4422 -11.0772 32.4422 -7.27613 -33.6108 -11.0772 -33.6108 -13.3394 GPRESSAVG: 48730500 -29.1725 30.9723 -10.9835 33.9783 -9.09855 -31.9472 -12.5631 -31.0415 -14.2639 TIMING: 48730500 CPU: 53042, 0.00843791/step Wall: 53042, 0.00843791/step, 2.97554 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48730500 1819.1460 10366.3705 6880.2169 90.8472 -67937.1347 -559.1178 0.0000 0.0000 22093.1124 -27246.5596 312.2572 -49339.6719 -27080.0105 310.3696 -167.1438 -144.6584 311902.4793 -17.0496 -17.5116 PRESSURE: 48731000 186.603 -93.9333 -58.7129 -93.9333 -84.9556 -367.57 -58.7129 -367.57 133.083 GPRESSURE: 48731000 157.437 -47.5825 -41.9162 -71.0114 -23.2264 -349.4 145.483 -350.776 159.613 PRESSAVG: 48731000 -16.4308 27.6886 -18.2226 27.6886 55.105 0.622319 -18.2226 0.622319 17.9519 GPRESSAVG: 48731000 -18.1639 28.954 -20.3334 27.9285 55.1587 0.719848 -16.2471 -1.53243 18.0434 TIMING: 48731000 CPU: 53046.2, 0.00848079/step Wall: 53046.2, 0.00848079/step, 2.98948 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48731000 1916.9440 10258.0258 6871.4794 72.6445 -67806.5615 -447.6418 0.0000 0.0000 22040.7856 -27094.3241 311.5176 -49135.1096 -26922.2386 310.5647 78.2435 97.9411 311339.4259 18.8754 18.3461 LDB: ============= START OF LOAD BALANCING ============== 53049 LDB: ============== END OF LOAD BALANCING =============== 53049 LDB: =============== DONE WITH MIGRATION ================ 53049 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53049.4 LDB: Largest compute 1400 load 0.042569 is 14.1% of average load 0.301266 LDB: Average compute 0.010263 is 3.4% of average load 0.301266 LDB: TIME 53049.4 LOAD: AVG 0.301266 MAX 0.332663 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53049.4 LOAD: AVG 0.301266 MAX 0.332663 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53049.4 LOAD: AVG 0.301266 MAX 0.317258 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53049.4 LDB: =============== DONE WITH MIGRATION ================ 53049.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48731500 120.528 -246.02 -6.25901 -246.02 185.218 -366.17 -6.25901 -366.17 -289.506 GPRESSURE: 48731500 203.768 -193.059 49.3778 44.3639 175.443 -189.79 -32.6327 -419.052 -279.803 PRESSAVG: 48731500 -6.51555 59.3381 77.6379 59.3381 15.8334 0.833945 77.6379 0.833945 11.5463 GPRESSAVG: 48731500 -3.99224 59.9951 77.6693 58.1791 16.867 0.772424 74.2539 0.0971958 10.0546 TIMING: 48731500 CPU: 53050.4, 0.00841157/step Wall: 53050.4, 0.00841157/step, 2.96391 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48731500 1869.0521 10439.1884 6884.2478 90.2171 -67799.8976 -646.6890 0.0000 0.0000 21978.1050 -27185.7761 310.6317 -49163.8812 -27013.9282 310.7544 5.4135 33.1361 310690.7192 6.9547 7.6431 PRESSURE: 48732000 -441.087 -70.3309 67.6983 -70.3309 -114.318 155.011 67.6983 155.011 -43.8896 GPRESSURE: 48732000 -494.039 79.2223 -81.1 -167.698 57.9063 314.376 77.04 270.319 -124.731 PRESSAVG: 48732000 -20.2806 7.06538 2.35323 7.06538 82.6597 -62.0971 2.35323 -62.0971 -11.3525 GPRESSAVG: 48732000 -23.0232 6.40663 3.41811 7.86983 84.9245 -62.6662 1.44777 -61.8023 -12.2826 TIMING: 48732000 CPU: 53054.6, 0.00842069/step Wall: 53054.6, 0.00842069/step, 2.96595 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48732000 1922.7160 10375.6597 6876.7370 81.1113 -67645.5145 -572.1992 0.0000 0.0000 21891.5896 -27069.9002 309.4089 -48961.4897 -26906.5129 310.4555 -199.7649 -186.9547 311767.0729 17.0088 16.5395 PRESSURE: 48732500 -177.647 326.589 -17.8659 326.589 493.167 -239.282 -17.8659 -239.282 104.667 GPRESSURE: 48732500 -192.423 99.7874 43.4017 356.809 680.102 -321.811 78.1788 -106.558 -10.0323 PRESSAVG: 48732500 -28.4324 58.4327 11.8479 58.4327 9.87743 -49.7087 11.8479 -49.7087 -18.6621 GPRESSAVG: 48732500 -26.7232 56.7909 10.5032 60.7283 8.57726 -50.3739 12.9561 -48.6243 -19.0556 TIMING: 48732500 CPU: 53058.8, 0.00837664/step Wall: 53058.8, 0.00837664/step, 2.94927 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48732500 1912.3786 10346.3960 6835.8824 82.0534 -67693.4102 -487.0008 0.0000 0.0000 22020.8027 -26982.8979 311.2352 -49003.7006 -26810.2684 311.4700 140.0625 159.2154 311058.9770 -12.4057 -12.4005 LDB: ============= START OF LOAD BALANCING ============== 53062.5 LDB: ============== END OF LOAD BALANCING =============== 53062.5 LDB: =============== DONE WITH MIGRATION ================ 53062.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53062.8 LDB: Largest compute 140 load 0.044392 is 14.9% of average load 0.298236 LDB: Average compute 0.010206 is 3.4% of average load 0.298236 LDB: TIME 53062.8 LOAD: AVG 0.298236 MAX 0.323568 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53062.8 LOAD: AVG 0.298236 MAX 0.323568 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53062.8 LOAD: AVG 0.298236 MAX 0.314494 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53062.8 LDB: =============== DONE WITH MIGRATION ================ 53062.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48733000 -44.1719 -80.0363 -9.79681 -80.0363 395.239 -426.712 -9.79681 -426.712 159.091 GPRESSURE: 48733000 -29.465 35.4374 -102.818 277.221 392.064 -520.48 -95.3245 -241.654 189.1 PRESSAVG: 48733000 -22.7872 83.2198 -20.3799 83.2198 -11.9402 -64.5388 -20.3799 -64.5388 7.80241 GPRESSAVG: 48733000 -22.5242 82.9982 -19.491 83.5804 -12.2593 -65.4372 -22.9976 -63.6722 9.20745 TIMING: 48733000 CPU: 53063, 0.00842746/step Wall: 53063, 0.00842746/step, 2.966 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48733000 1822.3173 10362.8992 6828.4399 93.5675 -67849.2694 -329.8189 0.0000 0.0000 21765.1139 -27306.7504 307.6213 -49071.8643 -27141.2096 309.8088 170.0528 183.8996 312050.4928 -8.9750 -8.5253 PRESSURE: 48733500 218.254 10.8384 258.965 10.8384 -329.714 -428.164 258.965 -428.164 -686.462 GPRESSURE: 48733500 226.561 134.422 191.03 9.05806 -340.869 -379.081 237.2 -331.534 -717.663 PRESSAVG: 48733500 -16.8718 -9.2204 30.7997 -9.2204 22.1638 2.69994 30.7997 2.69994 9.67156 GPRESSAVG: 48733500 -17.7501 -10.0455 30.489 -6.24832 21.1549 5.6452 28.8248 2.34084 10.823 TIMING: 48733500 CPU: 53067.2, 0.00835698/step Wall: 53067.2, 0.00835698/step, 2.94003 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48733500 1875.3912 10432.4569 6832.0571 82.4258 -67708.4119 -621.5808 0.0000 0.0000 21940.5731 -27167.0885 310.1012 -49107.6616 -26995.5903 309.6441 -265.9741 -277.3237 311078.5038 4.9879 4.7426 PRESSURE: 48734000 127.269 -208.529 297.787 -208.529 -329.11 291.593 297.787 291.593 380.479 GPRESSURE: 48734000 41.2832 -60.3272 23.2718 -105.013 -31.8845 263.119 347.156 157.049 233.586 PRESSAVG: 48734000 -58.9012 58.9823 -26.2433 58.9823 33.6486 -71.1353 -26.2433 -71.1353 -14.7541 GPRESSAVG: 48734000 -60.5734 61.0016 -26.3371 56.29 37.3146 -71.1465 -23.9881 -71.947 -15.8241 TIMING: 48734000 CPU: 53071.4, 0.00836007/step Wall: 53071.4, 0.00836007/step, 2.93996 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48734000 1847.1343 10263.0597 6795.5671 92.1907 -67785.5812 -486.1632 0.0000 0.0000 21916.2589 -27357.5339 309.7576 -49273.7927 -27183.1776 309.4012 59.5462 80.9950 310357.2462 -13.3355 -13.0276 LDB: ============= START OF LOAD BALANCING ============== 53075.9 LDB: ============== END OF LOAD BALANCING =============== 53075.9 LDB: =============== DONE WITH MIGRATION ================ 53075.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53076.2 LDB: Largest compute 1282 load 0.043011 is 14.3% of average load 0.299750 LDB: Average compute 0.010228 is 3.4% of average load 0.299750 LDB: TIME 53076.2 LOAD: AVG 0.29975 MAX 0.318904 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53076.2 LOAD: AVG 0.29975 MAX 0.318904 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53076.2 LOAD: AVG 0.29975 MAX 0.315687 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53076.2 LDB: =============== DONE WITH MIGRATION ================ 53076.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48734500 232.414 -107.685 -94.1801 -107.685 440.112 51.765 -94.1801 51.765 364.629 GPRESSURE: 48734500 217.628 -187.006 -229.476 -229.043 455.711 75.4045 128.879 -10.6878 354.468 PRESSAVG: 48734500 -64.7656 63.2213 26.9238 63.2213 39.6091 7.6777 26.9238 7.6777 -12.7123 GPRESSAVG: 48734500 -64.2116 63.2925 28.7022 64.8427 39.3979 6.82782 26.0954 8.61473 -10.7907 TIMING: 48734500 CPU: 53075.6, 0.00840937/step Wall: 53075.6, 0.00840937/step, 2.95613 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48734500 1871.8809 10439.5009 6836.1025 87.4051 -67724.0574 -463.5202 0.0000 0.0000 21994.4775 -26958.2107 310.8631 -48952.6882 -26794.9516 310.6216 345.7182 342.6023 310894.3511 -12.6229 -11.8681 WRITING COORDINATES TO DCD FILE AT STEP 48735000 WRITING COORDINATES TO RESTART FILE AT STEP 48735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48735000 189.701 35.4011 -76.6758 35.4011 -928.339 312.484 -76.6758 312.484 -199.217 GPRESSURE: 48735000 223.734 109.332 -129.91 52.7429 -842.186 338.088 281.262 473.907 -279.397 PRESSAVG: 48735000 3.95697 53.3628 -3.19712 53.3628 56.7227 -17.0982 -3.19712 -17.0982 8.05452 GPRESSAVG: 48735000 4.61561 53.2919 -2.64594 55.2074 54.7146 -17.7955 -1.18092 -16.5297 8.22025 TIMING: 48735000 CPU: 53079.8, 0.00843868/step Wall: 53079.8, 0.00843868/step, 2.96526 hours remaining, 3881.757812 MB of memory 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 1890.5417 10477.8543 6895.9358 85.8966 -67369.5950 -882.3695 0.0000 0.0000 21877.8482 -27023.8878 309.2147 -48901.7361 -26853.1944 311.5018 -312.6183 -299.2832 312343.2353 22.9114 22.5168 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48735000 PRESSURE: 48735500 -41.1856 -129.163 189.734 -129.163 -309.783 117.59 189.734 117.59 -255.951 GPRESSURE: 48735500 -55.3719 9.90525 40.5049 -87.7021 -231.948 47.3718 240.872 33.2596 -258.096 PRESSAVG: 48735500 -30.4546 5.49157 27.8925 5.49157 -38.7679 10.4097 27.8925 10.4097 10.789 GPRESSAVG: 48735500 -30.6502 5.32508 26.9152 4.81269 -37.1651 11.3679 24.6817 9.41305 10.152 TIMING: 48735500 CPU: 53084, 0.0084249/step Wall: 53084, 0.0084249/step, 2.95925 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48735500 1951.9710 10270.2956 6896.2228 74.0062 -67940.3464 -450.3938 0.0000 0.0000 22191.5874 -27006.6573 313.6490 -49198.2446 -26824.1280 311.5248 -202.3065 -181.8053 311613.1323 -19.4779 -19.2211 LDB: ============= START OF LOAD BALANCING ============== 53089.4 LDB: ============== END OF LOAD BALANCING =============== 53089.4 LDB: =============== DONE WITH MIGRATION ================ 53089.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53089.7 LDB: Largest compute 145 load 0.042474 is 14.2% of average load 0.300163 LDB: Average compute 0.010238 is 3.4% of average load 0.300163 LDB: TIME 53089.7 LOAD: AVG 0.300163 MAX 0.321787 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53089.7 LOAD: AVG 0.300163 MAX 0.321787 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53089.7 LOAD: AVG 0.300163 MAX 0.315898 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53089.7 LDB: =============== DONE WITH MIGRATION ================ 53089.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48736000 231.359 363.194 100.124 363.194 -257.243 -57.414 100.124 -57.414 -238.509 GPRESSURE: 48736000 97.8389 263.772 8.722 399.821 -95.1779 -21.0434 96.0607 -113.269 -291.267 PRESSAVG: 48736000 60.8552 12.9879 35.4488 12.9879 12.657 74.4699 35.4488 74.4699 -21.9711 GPRESSAVG: 48736000 61.2651 14.0577 36.0411 12.5065 12.1728 74.849 36.3287 74.9009 -22.7382 TIMING: 48736000 CPU: 53088.3, 0.00846888/step Wall: 53088.3, 0.00846888/step, 2.97352 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48736000 1868.1731 10457.2829 6823.7742 74.4553 -67593.1860 -791.2822 0.0000 0.0000 22088.4557 -27072.3270 312.1913 -49160.7827 -26909.0681 311.6733 -88.1310 -96.2020 311449.6217 17.1804 16.8999 PRESSURE: 48736500 -288.865 359.083 88.3499 359.083 123.643 -100.586 88.3499 -100.586 -509.053 GPRESSURE: 48736500 -49.979 398.211 119.979 229.021 -32.3402 -182.096 114.527 -213.979 -474.96 PRESSAVG: 48736500 -28.1535 47.0465 23.2382 47.0465 12.627 -32.0131 23.2382 -32.0131 -9.92019 GPRESSAVG: 48736500 -26.9854 46.5163 23.305 47.5226 11.0825 -32.0419 23.0159 -31.7043 -8.40522 TIMING: 48736500 CPU: 53092.5, 0.00844941/step Wall: 53092.5, 0.00844941/step, 2.96551 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48736500 1840.3316 10522.1234 6817.8464 76.7371 -67649.4362 -649.9885 0.0000 0.0000 22111.6355 -26930.7508 312.5190 -49042.3862 -26757.7037 311.1475 -224.7584 -185.7599 310921.4150 -8.4822 -8.1027 PRESSURE: 48737000 -681.119 304.584 -141.715 304.584 -65.1497 -385.241 -141.715 -385.241 -22.7738 GPRESSURE: 48737000 -507.429 431.665 -223.848 98.5127 -156.226 -352.496 -118.237 -401.333 -32.152 PRESSAVG: 48737000 46.6359 56.0265 -10.8161 56.0265 -63.0048 62.2018 -10.8161 62.2018 -15.2638 GPRESSAVG: 48737000 48.146 56.6773 -10.5955 54.1804 -63.6921 62.1113 -9.96598 63.458 -16.9346 TIMING: 48737000 CPU: 53096.7, 0.00839529/step Wall: 53096.7, 0.00839529/step, 2.94535 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48737000 1946.0159 10319.9642 6851.5452 92.2125 -67448.4791 -759.4298 0.0000 0.0000 21940.3981 -27057.7730 310.0987 -48998.1711 -26889.0639 311.4166 -256.3475 -231.9356 312067.4397 -10.5442 -10.8269 PRESSURE: 48737500 -508.782 -134.938 9.41909 -134.938 -604.817 335.454 9.41909 335.454 -508.095 GPRESSURE: 48737500 -556.189 -89.7092 138.918 -311.954 -544.766 331.946 -34.8418 326.715 -478.695 PRESSAVG: 48737500 -25.4207 22.7376 -16.9754 22.7376 89.4225 43.4522 -16.9754 43.4522 22.6353 GPRESSAVG: 48737500 -27.2937 23.7817 -16.4027 21.3785 91.1673 43.9145 -17.8508 44.1622 22.683 TIMING: 48737500 CPU: 53100.9, 0.0084315/step Wall: 53100.9, 0.0084315/step, 2.95688 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48737500 1882.2130 10318.3482 6806.1792 91.9011 -67617.9637 -713.2234 0.0000 0.0000 21944.0685 -27288.4772 310.1506 -49232.5457 -27119.5939 311.3596 -540.5643 -526.5502 310544.8036 28.8791 28.8522 LDB: ============= START OF LOAD BALANCING ============== 53102.9 LDB: ============== END OF LOAD BALANCING =============== 53102.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 53102.9 LDB: ============= START OF LOAD BALANCING ============== 53103.2 LDB: Largest compute 145 load 0.041835 is 13.9% of average load 0.301466 LDB: Average compute 0.010281 is 3.4% of average load 0.301466 LDB: TIME 53103.2 LOAD: AVG 0.301466 MAX 0.324399 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53103.2 LOAD: AVG 0.301466 MAX 0.324399 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53103.2 LOAD: AVG 0.301466 MAX 0.317632 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53103.2 LDB: =============== DONE WITH MIGRATION ================ 53103.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48738000 -48.3273 -306.616 -127.576 -306.616 -140.385 210.615 -127.576 210.615 -639.798 GPRESSURE: 48738000 -148.418 -235.75 -239.683 -335.06 -218.157 272.456 109.589 367.748 -431.592 PRESSAVG: 48738000 -14.9587 -13.4775 41.5711 -13.4775 44.3703 104.638 41.5711 104.638 13.9566 GPRESSAVG: 48738000 -13.8393 -14.9759 39.4851 -12.9513 43.7533 104.362 44.1504 103.39 14.9681 TIMING: 48738000 CPU: 53105.1, 0.00845331/step Wall: 53105.1, 0.00845331/step, 2.96335 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48738000 1896.6591 10286.3875 6852.5276 72.8601 -67368.9686 -757.6907 0.0000 0.0000 22020.6073 -26997.6177 311.2324 -49018.2250 -26821.3698 310.7729 -276.1701 -266.0554 310587.1754 14.4561 14.9607 PRESSURE: 48738500 -185.829 248.921 112.879 248.921 262.726 313.387 112.879 313.387 -13.2535 GPRESSURE: 48738500 -255.837 441.703 53.678 70.1801 261.188 208.755 58.7971 212.657 107.82 PRESSAVG: 48738500 -104.862 32.0422 -31.1631 32.0422 75.9038 71.8064 -31.1631 71.8064 -12.1357 GPRESSAVG: 48738500 -104.27 31.3117 -28.2939 33.7506 76.8518 72.9624 -32.0382 70.4452 -13.7075 TIMING: 48738500 CPU: 53109.4, 0.00848459/step Wall: 53109.4, 0.00848459/step, 2.97314 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48738500 1885.8242 10382.2682 6840.0127 89.0502 -67667.4686 -624.1187 0.0000 0.0000 22128.2098 -26966.2221 312.7532 -49094.4319 -26792.7627 312.0402 21.2144 37.7240 310686.5337 -13.6978 -13.7086 PRESSURE: 48739000 38.3285 -399.987 -124.78 -399.987 -114.137 39.2597 -124.78 39.2597 -274.584 GPRESSURE: 48739000 91.3268 -291.753 -120.454 -75.3257 -127.897 32.021 -259.607 183.836 -265.601 PRESSAVG: 48739000 1.40465 28.3306 -62.2128 28.3306 -47.2407 38.7124 -62.2128 38.7124 39.7269 GPRESSAVG: 48739000 0.82518 29.2009 -61.8591 29.6077 -47.1093 39.88 -60.5942 38.4402 40.1576 TIMING: 48739000 CPU: 53113.6, 0.00843789/step Wall: 53113.6, 0.00843789/step, 2.95561 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48739000 1869.2068 10486.7123 6795.9597 95.4610 -67767.8077 -686.4513 0.0000 0.0000 22050.9649 -27155.9543 311.6615 -49206.9192 -26980.2667 311.0279 -116.7976 -100.7238 310573.8319 -2.0364 -2.0422 LDB: ============= START OF LOAD BALANCING ============== 53116.4 LDB: ============== END OF LOAD BALANCING =============== 53116.4 LDB: =============== DONE WITH MIGRATION ================ 53116.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53116.8 LDB: Largest compute 130 load 0.042001 is 13.9% of average load 0.302061 LDB: Average compute 0.010287 is 3.4% of average load 0.302061 LDB: TIME 53116.8 LOAD: AVG 0.302061 MAX 0.329808 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53116.8 LOAD: AVG 0.302061 MAX 0.329808 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53116.8 LOAD: AVG 0.302061 MAX 0.318502 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53116.8 LDB: =============== DONE WITH MIGRATION ================ 53116.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48739500 -885.891 -234.166 151.766 -234.166 -224.625 -374.869 151.766 -374.869 19.2443 GPRESSURE: 48739500 -893.315 -12.8333 41.6576 -232.737 -155.355 -260.653 138.821 -289.084 31.5305 PRESSAVG: 48739500 19.4244 -48.1406 -44.5635 -48.1406 6.43743 40.8171 -44.5635 40.8171 11.4408 GPRESSAVG: 48739500 20.0856 -47.3281 -43.7684 -46.9494 5.61387 42.6496 -44.5706 39.759 13.4326 TIMING: 48739500 CPU: 53117.8, 0.00850734/step Wall: 53117.8, 0.00850734/step, 2.97875 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48739500 1904.9981 10279.7010 6859.4949 82.6746 -67324.0702 -760.5972 0.0000 0.0000 21724.1009 -27233.6980 307.0417 -48957.7988 -27058.6418 310.2156 -363.7571 -339.0467 311807.0094 12.4342 13.0440 WRITING COORDINATES TO DCD FILE AT STEP 48740000 WRITING COORDINATES TO RESTART FILE AT STEP 48740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48740000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48740000 -151.057 39.4544 277.185 39.4544 25.2518 539.984 277.185 539.984 -429.18 GPRESSURE: 48740000 -150.018 52.2909 207.381 89.3849 -17.5387 566.868 274.651 468.323 -356.331 PRESSAVG: 48740000 22.2412 -4.80684 -63.7948 -4.80684 -20.7272 -28.2899 -63.7948 -28.2899 46.8979 GPRESSAVG: 48740000 24.2312 -4.78857 -62.8363 -1.43157 -19.4288 -28.5354 -62.1839 -29.4044 45.186 TIMING: 48740000 CPU: 53122.1, 0.0085405/step Wall: 53122.1, 0.00854049/step, 2.98917 hours remaining, 3881.757812 MB of memory 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 1894.6018 10232.2656 6854.6858 87.9750 -67799.0456 -702.5662 0.0000 0.0000 21838.2390 -27593.8445 308.6549 -49432.0835 -27413.5731 309.0233 -184.9952 -174.6294 310430.0464 16.1373 16.6628 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48740000 PRESSURE: 48740500 425.596 -321.579 -62.4131 -321.579 382.184 428.436 -62.4131 428.436 184.129 GPRESSURE: 48740500 413.37 -329.461 -58.637 -435.304 478.434 81.8866 -154.16 435.408 210.71 PRESSAVG: 48740500 -56.2105 6.47539 -61.4969 6.47539 4.9046 -45.0299 -61.4969 -45.0299 -2.06444 GPRESSAVG: 48740500 -56.2656 9.08589 -61.3455 5.31646 4.78827 -43.9597 -62.6054 -42.7231 -1.33865 TIMING: 48740500 CPU: 53126.3, 0.00843735/step Wall: 53126.3, 0.00843735/step, 2.9519 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48740500 1857.6872 10281.3195 6850.3980 78.4840 -67769.8430 -547.2382 0.0000 0.0000 21880.1003 -27369.0922 309.2465 -49249.1925 -27190.8245 308.7543 330.6362 367.5049 310497.1746 -17.7901 -17.6053 LDB: ============= START OF LOAD BALANCING ============== 53130 LDB: ============== END OF LOAD BALANCING =============== 53130 LDB: =============== DONE WITH MIGRATION ================ 53130 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53130.4 LDB: Largest compute 145 load 0.045781 is 15.2% of average load 0.301353 LDB: Average compute 0.010256 is 3.4% of average load 0.301353 LDB: TIME 53130.4 LOAD: AVG 0.301353 MAX 0.330029 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53130.4 LOAD: AVG 0.301353 MAX 0.330029 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53130.4 LOAD: AVG 0.301353 MAX 0.317561 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53130.4 LDB: =============== DONE WITH MIGRATION ================ 53130.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48741000 -271.239 -11.6564 14.3927 -11.6564 -680.453 39.3617 14.3927 39.3617 139.195 GPRESSURE: 48741000 -63.3189 97.9822 -8.37502 -45.3348 -775.547 -226.98 90.8695 120.158 215.258 PRESSAVG: 48741000 24.2446 72.9297 -12.945 72.9297 18.3399 -18.9426 -12.945 -18.9426 8.07193 GPRESSAVG: 48741000 23.4957 70.3044 -14.0512 74.2079 20.2715 -21.6215 -12.2241 -20.146 8.17902 TIMING: 48741000 CPU: 53130.6, 0.00850628/step Wall: 53130.6, 0.00850628/step, 2.97483 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48741000 1837.7106 10302.7878 6832.8587 90.1257 -67562.1318 -714.5074 0.0000 0.0000 22206.5719 -27006.5845 313.8608 -49213.1564 -26827.3655 309.3729 -270.8319 -207.8694 311477.5721 16.8855 17.3154 PRESSURE: 48741500 -156.678 247.105 -186.966 247.105 -379.144 -361.025 -186.966 -361.025 -702.539 GPRESSURE: 48741500 -317.863 168.345 -148.242 270.723 -324.782 -466.074 -138.229 -94.2852 -487.491 PRESSAVG: 48741500 22.0541 22.9742 8.20536 22.9742 -9.56297 12.3268 8.20536 12.3268 26.1918 GPRESSAVG: 48741500 20.2629 23.3157 9.59103 24.8886 -9.9908 14.9498 7.98538 11.9024 28.796 TIMING: 48741500 CPU: 53134.8, 0.00844642/step Wall: 53134.8, 0.00844642/step, 2.95273 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48741500 1901.7117 10359.2303 6827.7518 93.3806 -67806.2468 -538.3803 0.0000 0.0000 22100.7211 -27061.8316 312.3647 -49162.5527 -26889.3442 311.3707 -412.7868 -376.7120 311012.4091 12.8943 13.0227 PRESSURE: 48742000 -278.911 -44.679 184.837 -44.679 -385.676 -518.803 184.837 -518.803 270.595 GPRESSURE: 48742000 -374.677 -141.17 245.14 18.635 -254.363 -544.343 77.7732 -418.514 271.731 PRESSAVG: 48742000 52.6306 20.1049 -2.39654 20.1049 -59.344 28.3031 -2.39654 28.3031 21.2183 GPRESSAVG: 48742000 53.4508 20.0117 -2.53841 20.0022 -59.2397 30.9146 -0.79957 27.7596 20.5141 TIMING: 48742000 CPU: 53139, 0.00841535/step Wall: 53139, 0.00841536/step, 2.9407 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48742000 1831.9917 10434.1224 6819.8198 80.2776 -67744.9926 -410.0964 0.0000 0.0000 22004.5405 -26984.3370 311.0053 -48988.8774 -26807.1971 311.2042 -131.3305 -119.1032 311926.2253 4.8350 4.9084 LDB: ============= START OF LOAD BALANCING ============== 53143.5 LDB: ============== END OF LOAD BALANCING =============== 53143.5 LDB: =============== DONE WITH MIGRATION ================ 53143.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53143.9 LDB: Largest compute 145 load 0.044219 is 14.7% of average load 0.301105 LDB: Average compute 0.010242 is 3.4% of average load 0.301105 LDB: TIME 53143.9 LOAD: AVG 0.301105 MAX 0.33241 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53143.9 LOAD: AVG 0.301105 MAX 0.33241 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53143.9 LOAD: AVG 0.301105 MAX 0.31739 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53143.9 LDB: =============== DONE WITH MIGRATION ================ 53143.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48742500 -230.07 -12.7511 -94.7446 -12.7511 -67.2956 -36.8543 -94.7446 -36.8543 -196.373 GPRESSURE: 48742500 -224.573 23.3688 -115.872 120.332 27.5643 -66.9531 -58.7001 -133.497 -185.756 PRESSAVG: 48742500 30.173 56.2977 -9.55941 56.2977 -24.5653 -15.5006 -9.55941 -15.5006 29.4674 GPRESSAVG: 48742500 28.5557 57.1419 -9.00068 56.3526 -20.1463 -16.4359 -10.7285 -17.3482 28.2403 TIMING: 48742500 CPU: 53143.2, 0.00845526/step Wall: 53143.2, 0.00845526/step, 2.95347 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48742500 1864.6931 10345.5601 6880.6694 79.1045 -67759.7866 -564.1819 0.0000 0.0000 22026.6953 -27127.2461 311.3184 -49153.9414 -26962.0928 311.3190 -164.5795 -127.5882 312285.2766 11.6917 12.2165 PRESSURE: 48743000 175.498 -135.865 246.131 -135.865 -9.65606 151.243 246.131 151.243 46.4446 GPRESSURE: 48743000 106.951 -178.045 360.915 -153.868 154.358 226.246 355.182 33.661 19.5945 PRESSAVG: 48743000 -124.676 22.9263 -27.5273 22.9263 15.3914 -28.9739 -27.5273 -28.9739 11.3366 GPRESSAVG: 48743000 -123.203 22.1397 -25.6482 24.0065 13.6948 -27.8232 -26.5058 -28.7926 11.9257 TIMING: 48743000 CPU: 53147.4, 0.00839979/step Wall: 53147.4, 0.00839979/step, 2.93293 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48743000 1908.7132 10295.1380 6852.3652 85.5999 -67693.7341 -618.5459 0.0000 0.0000 21901.4353 -27269.0285 309.5481 -49170.4638 -27090.9594 309.4912 70.7621 93.6344 311698.5348 -32.6494 -32.5274 PRESSURE: 48743500 23.1976 -375.639 351.1 -375.639 26.7859 -90.9191 351.1 -90.9191 142.121 GPRESSURE: 48743500 71.576 -216.448 358.416 -316.786 27.6948 29.2583 235.076 -5.16349 177.4 PRESSAVG: 48743500 10.275 -54.9103 -20.4609 -54.9103 -26.2632 26.7082 -20.4609 26.7082 -12.2677 GPRESSAVG: 48743500 8.96987 -53.8042 -20.4141 -55.7298 -27.274 26.6242 -23.7365 25.3394 -11.3362 TIMING: 48743500 CPU: 53151.6, 0.00840466/step Wall: 53151.6, 0.00840466/step, 2.93346 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48743500 1891.5611 10342.5196 6853.2242 72.9014 -67918.5494 -466.3292 0.0000 0.0000 21934.3737 -27290.2986 310.0136 -49224.6723 -27125.7079 309.7900 64.0349 92.2235 310202.9680 -9.4186 -9.8801 LDB: ============= START OF LOAD BALANCING ============== 53157 LDB: ============== END OF LOAD BALANCING =============== 53157 LDB: =============== DONE WITH MIGRATION ================ 53157 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53157.3 LDB: Largest compute 145 load 0.045502 is 15.2% of average load 0.299710 LDB: Average compute 0.010220 is 3.4% of average load 0.299710 LDB: TIME 53157.4 LOAD: AVG 0.29971 MAX 0.32711 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53157.4 LOAD: AVG 0.29971 MAX 0.32711 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53157.4 LOAD: AVG 0.29971 MAX 0.316023 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53157.4 LDB: =============== DONE WITH MIGRATION ================ 53157.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48744000 77.8817 -66.2352 218.042 -66.2352 -324.85 -80.8467 218.042 -80.8467 250.031 GPRESSURE: 48744000 -29.6808 -73.8064 157.579 -23.8998 -121.152 7.76597 209.327 77.5643 241.752 PRESSAVG: 48744000 -26.9674 27.0416 -16.2091 27.0416 -15.8071 -17.1792 -16.2091 -17.1792 -6.21566 GPRESSAVG: 48744000 -25.6253 25.3261 -17.2143 27.4177 -15.5194 -16.241 -15.1308 -17.8623 -6.02995 TIMING: 48744000 CPU: 53155.9, 0.00849419/step Wall: 53155.9, 0.00849419/step, 2.96353 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48744000 1896.4917 10412.9623 6883.9539 77.8391 -68075.7223 -457.6799 0.0000 0.0000 21893.0484 -27369.1068 309.4295 -49262.1552 -27201.3828 309.8569 1.0207 30.3062 311405.6186 -16.3301 -15.7249 PRESSURE: 48744500 -478.656 161.572 184.052 161.572 265.047 53.1543 184.052 53.1543 90.1646 GPRESSURE: 48744500 -329.61 224.244 393.061 167.964 216.651 128.287 112.292 31.052 42.7925 PRESSAVG: 48744500 -30.1911 28.581 2.66092 28.581 51.3825 42.5271 2.66092 42.5271 -21.5804 GPRESSAVG: 48744500 -29.9758 28.8407 2.72606 28.8441 52.3134 42.0467 5.19531 42.5499 -21.023 TIMING: 48744500 CPU: 53160.1, 0.00846481/step Wall: 53160.1, 0.00846481/step, 2.9521 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48744500 1864.4300 10253.8673 6905.4884 84.3412 -67840.7917 -620.2737 0.0000 0.0000 21979.9668 -27372.9717 310.6580 -49352.9385 -27195.5496 310.1365 -41.1480 -23.3888 311676.5921 -0.1297 0.4382 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 119.188 199.386 -37.4088 199.386 -379.253 -153.349 -37.4088 -153.349 -347.951 GPRESSURE: 48745000 32.1291 210.253 115.834 196.974 -329.158 -62.4903 28.4413 -187.175 -207.391 PRESSAVG: 48745000 50.1734 -27.3394 -45.0999 -27.3394 1.70203 7.48263 -45.0999 7.48263 -3.17513 GPRESSAVG: 48745000 50.5944 -25.698 -44.0988 -26.7155 3.36933 5.72686 -45.9781 7.59065 -2.39313 TIMING: 48745000 CPU: 53164.4, 0.00847038/step Wall: 53164.4, 0.00847038/step, 2.95287 hours remaining, 3881.757812 MB of memory 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 1944.2364 10270.4850 6877.8618 95.2392 -68077.1135 -438.5507 0.0000 0.0000 22217.4965 -27110.3453 314.0152 -49327.8418 -26935.1163 310.0736 -202.6720 -168.1401 310897.1949 16.2334 17.1902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48745000 PRESSURE: 48745500 100.5 71.7016 -26.5609 71.7016 273.568 343.446 -26.5609 343.446 -301.281 GPRESSURE: 48745500 215.803 115.393 -39.4989 -4.27654 135.048 460.943 -42.0014 252.561 -271.198 PRESSAVG: 48745500 -19.8407 -31.2172 -38.1389 -31.2172 58.9113 -15.4923 -38.1389 -15.4923 3.33893 GPRESSAVG: 48745500 -19.9659 -32.4831 -36.9787 -30.0635 59.7121 -14.583 -39.2121 -14.8536 2.51775 TIMING: 48745500 CPU: 53168.6, 0.00851099/step Wall: 53168.6, 0.00851099/step, 2.96584 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48745500 1861.5638 10271.0632 6889.5773 79.9386 -67961.5887 -567.2245 0.0000 0.0000 21920.8702 -27505.8002 309.8227 -49426.6704 -27332.9807 310.0661 24.2621 26.5511 310750.9177 14.1365 14.0880 LDB: ============= START OF LOAD BALANCING ============== 53170.6 LDB: ============== END OF LOAD BALANCING =============== 53170.6 LDB: =============== DONE WITH MIGRATION ================ 53170.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53170.9 LDB: Largest compute 130 load 0.043525 is 14.5% of average load 0.300625 LDB: Average compute 0.010235 is 3.4% of average load 0.300625 LDB: TIME 53170.9 LOAD: AVG 0.300625 MAX 0.319846 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53170.9 LOAD: AVG 0.300625 MAX 0.319846 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53170.9 LOAD: AVG 0.300625 MAX 0.316231 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53170.9 LDB: =============== DONE WITH MIGRATION ================ 53170.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48746000 144.737 76.2834 -158.01 76.2834 231 -116.281 -158.01 -116.281 -261.604 GPRESSURE: 48746000 79.4911 -51.4019 -175.908 4.69043 235.549 -21.6258 -55.5912 -110.77 -141.269 PRESSAVG: 48746000 -24.505 -16.3303 20.2921 -16.3303 44.1781 -15.3347 20.2921 -15.3347 -12.1734 GPRESSAVG: 48746000 -23.5579 -17.7678 17.6008 -15.7743 43.6111 -17.0705 19.5974 -14.966 -12.1294 TIMING: 48746000 CPU: 53172.9, 0.00847144/step Wall: 53172.9, 0.00847143/step, 2.95088 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48746000 1889.7766 10331.0670 6876.8526 83.2420 -67945.7826 -475.5559 0.0000 0.0000 21834.4751 -27405.9252 308.6017 -49240.4003 -27236.7239 309.2104 38.0443 57.9239 310488.7223 2.4999 2.6412 PRESSURE: 48746500 -248.202 435.357 50.4116 435.357 -247.595 -646.97 50.4116 -646.97 -155.593 GPRESSURE: 48746500 -141.884 288.051 -119.022 395.698 -200.534 -584.528 184.381 -690.34 -315.559 PRESSAVG: 48746500 -46.0801 40.4584 29.8435 40.4584 -24.8292 -73.3778 29.8435 -73.3778 -2.50236 GPRESSAVG: 48746500 -45.0042 39.425 30.6047 37.6981 -29.3954 -71.4823 28.1651 -73.4226 -1.14033 TIMING: 48746500 CPU: 53177.1, 0.00842291/step Wall: 53177.1, 0.00842291/step, 2.93281 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48746500 1888.1979 10471.1639 6832.0133 94.8633 -67689.5806 -576.2987 0.0000 0.0000 21880.7158 -27098.9252 309.2552 -48979.6410 -26931.2393 310.1323 -217.1302 -219.3257 312925.9646 -24.4706 -25.1800 PRESSURE: 48747000 -426.9 206.982 -80.1409 206.982 -165.232 345.225 -80.1409 345.225 -96.4214 GPRESSURE: 48747000 -461.713 122.729 -54.9687 184.707 -94.9495 397.314 -223.253 155.615 -87.7787 PRESSAVG: 48747000 2.90201 86.5751 32.9969 86.5751 -63.5466 5.29785 32.9969 5.29785 13.4187 GPRESSAVG: 48747000 1.78242 83.9823 33.6419 89.5301 -61.7367 4.74434 33.9639 4.8133 12.2966 TIMING: 48747000 CPU: 53181.3, 0.00838765/step Wall: 53181.3, 0.00838765/step, 2.91937 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48747000 1835.8709 10197.0499 6924.9560 77.3670 -67761.7748 -551.8275 0.0000 0.0000 21817.7625 -27460.5958 308.3654 -49278.3584 -27289.8467 309.7403 -229.5180 -214.8136 312705.3349 -15.7420 -15.8859 LDB: ============= START OF LOAD BALANCING ============== 53184.1 LDB: ============== END OF LOAD BALANCING =============== 53184.1 LDB: =============== DONE WITH MIGRATION ================ 53184.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53184.4 LDB: Largest compute 140 load 0.041767 is 14.0% of average load 0.299369 LDB: Average compute 0.010198 is 3.4% of average load 0.299369 LDB: TIME 53184.4 LOAD: AVG 0.299369 MAX 0.32573 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53184.4 LOAD: AVG 0.299369 MAX 0.32573 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53184.4 LOAD: AVG 0.299369 MAX 0.315571 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53184.4 LDB: =============== DONE WITH MIGRATION ================ 53184.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48747500 -811.488 39.3222 98.5091 39.3222 -1072.44 -364.989 98.5091 -364.989 -206.599 GPRESSURE: 48747500 -768.538 141.195 140.355 240.098 -881.356 -145.341 224.371 -359.191 -359.249 PRESSAVG: 48747500 -8.07415 22.0871 -33.4927 22.0871 15.3384 -12.7549 -33.4927 -12.7549 0.505325 GPRESSAVG: 48747500 -8.49683 19.9367 -34.1423 20.8074 14.6094 -12.9195 -31.2014 -13.953 -0.512236 TIMING: 48747500 CPU: 53185.5, 0.00842537/step Wall: 53185.5, 0.00842537/step, 2.93133 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48747500 1872.9550 10280.2988 6852.8601 86.2770 -67853.0555 -515.2106 0.0000 0.0000 21907.2596 -27368.6156 309.6304 -49275.8752 -27202.9949 308.6178 -696.8412 -669.7145 312155.3708 2.5899 1.8668 PRESSURE: 48748000 410.275 238.19 -39.7038 238.19 -86.7669 152.761 -39.7038 152.761 57.6261 GPRESSURE: 48748000 446.226 493.116 44.3873 55.3808 -128.371 61.4468 15.0707 227.438 12.9387 PRESSAVG: 48748000 -23.1351 69.8068 -25.6331 69.8068 7.20246 -34.3248 -25.6331 -34.3248 -16.2038 GPRESSAVG: 48748000 -22.0374 69.0816 -23.9259 71.6616 6.30652 -34.2149 -29.0008 -34.3516 -16.6946 TIMING: 48748000 CPU: 53189.7, 0.00836083/step Wall: 53189.7, 0.00836083/step, 2.90771 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48748000 1909.3572 10295.4687 6825.6583 87.0672 -68102.7894 -279.4289 0.0000 0.0000 21781.1177 -27483.5493 307.8475 -49264.6670 -27320.4342 309.1611 127.0446 110.2647 311147.9182 -10.7122 -10.8085 PRESSURE: 48748500 -353.966 378.16 -161.818 378.16 257.644 179.205 -161.818 179.205 -718.856 GPRESSURE: 48748500 -217.819 207.193 -16.6049 445.233 99.7853 272.382 -375.674 81.3585 -640.465 PRESSAVG: 48748500 58.1393 44.1234 -52.4552 44.1234 -18.8671 12.989 -52.4552 12.989 12.0224 GPRESSAVG: 48748500 56.8956 43.8172 -52.6911 44.9671 -16.4517 14.8131 -51.2289 13.774 12.1469 TIMING: 48748500 CPU: 53193.8, 0.00839195/step Wall: 53193.8, 0.00839195/step, 2.91737 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48748500 1869.7331 10342.3032 6865.8494 85.5771 -67651.7297 -519.1770 0.0000 0.0000 21870.0010 -27137.4428 309.1038 -49007.4439 -26966.4221 309.3969 -271.7259 -252.8329 311858.7494 17.0982 17.5303 LDB: ============= START OF LOAD BALANCING ============== 53197.5 LDB: ============== END OF LOAD BALANCING =============== 53197.5 LDB: =============== DONE WITH MIGRATION ================ 53197.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53197.8 LDB: Largest compute 1282 load 0.041786 is 14.0% of average load 0.299142 LDB: Average compute 0.010189 is 3.4% of average load 0.299142 LDB: TIME 53197.8 LOAD: AVG 0.299142 MAX 0.319387 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53197.8 LOAD: AVG 0.299142 MAX 0.319387 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53197.8 LOAD: AVG 0.299142 MAX 0.315506 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53197.8 LDB: =============== DONE WITH MIGRATION ================ 53197.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48749000 527.512 -412.225 -224.128 -412.225 -241.923 -35.8996 -224.128 -35.8996 198.196 GPRESSURE: 48749000 542.986 -311.881 -127.388 -229.712 36.2248 -12.2555 -204.803 -130.553 -24.9325 PRESSAVG: 48749000 -77.0654 28.332 -10.8986 28.332 21.7666 -12.5732 -10.8986 -12.5732 -25.0071 GPRESSAVG: 48749000 -77.9316 27.2654 -12.1985 25.8265 23.2578 -13.4116 -11.4936 -14.3883 -24.2514 TIMING: 48749000 CPU: 53198.1, 0.00840918/step Wall: 53198.1, 0.00840918/step, 2.92219 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48749000 1880.9847 10450.5313 6856.0061 82.7102 -67599.2862 -623.9939 0.0000 0.0000 21887.1513 -27065.8967 309.3462 -48953.0479 -26893.4922 309.9619 161.2617 184.7594 311780.5468 -26.7686 -26.3084 PRESSURE: 48749500 -332.605 -30.059 95.9448 -30.059 -547.258 -182.829 95.9448 -182.829 40.5705 GPRESSURE: 48749500 -320.328 59.2151 90.9817 -82.2914 -405.977 -186.576 106.213 -66.9239 -27.9149 PRESSAVG: 48749500 20.1373 -17.1724 -21.5072 -17.1724 32.6178 -27.9054 -21.5072 -27.9054 34.1018 GPRESSAVG: 48749500 21.665 -19.9111 -20.6411 -17.4984 34.1576 -27.683 -22.0043 -28.2972 32.4905 TIMING: 48749500 CPU: 53202.3, 0.00841031/step Wall: 53202.3, 0.00841032/step, 2.92142 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48749500 1912.6548 10232.6559 6858.7384 76.9785 -67674.3974 -540.7279 0.0000 0.0000 22158.1805 -26975.9173 313.1768 -49134.0978 -26804.4161 310.9220 -279.7642 -251.4064 311728.1973 28.9523 29.4377 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 -163.508 -50.675 -427.83 -50.675 148.213 11.2892 -427.83 11.2892 701.851 GPRESSURE: 48750000 -165.631 6.76525 -186.531 -160.275 251.097 -142.223 -292.694 64.5214 695.372 PRESSAVG: 48750000 -48.8463 -22.1576 -26.8054 -22.1576 46.6698 -24.364 -26.8054 -24.364 7.29983 GPRESSAVG: 48750000 -48.911 -21.9412 -25.8516 -23.4618 46.1585 -23.443 -29.6571 -23.4409 6.82089 TIMING: 48750000 CPU: 53206.5, 0.00842032/step Wall: 53206.5, 0.00842032/step, 2.92372 hours remaining, 3881.757812 MB of memory 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 1847.8233 10433.7221 6869.3682 80.0137 -67769.4863 -479.9400 0.0000 0.0000 22134.9115 -26883.5876 312.8479 -49018.4991 -26706.0240 311.2720 228.8520 260.2796 310675.0611 1.7078 1.3561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48750000 LDB: ============= START OF LOAD BALANCING ============== 53211 LDB: ============== END OF LOAD BALANCING =============== 53211 LDB: =============== DONE WITH MIGRATION ================ 53211 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53211.3 LDB: Largest compute 2865 load 0.042971 is 14.3% of average load 0.300085 LDB: Average compute 0.010240 is 3.4% of average load 0.300085 LDB: TIME 53211.3 LOAD: AVG 0.300085 MAX 0.323644 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53211.3 LOAD: AVG 0.300085 MAX 0.323644 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53211.3 LOAD: AVG 0.300085 MAX 0.316461 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53211.3 LDB: =============== DONE WITH MIGRATION ================ 53211.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48750500 -370.952 -20.1643 238.423 -20.1643 -87.7122 79.3876 238.423 79.3876 88.8011 GPRESSURE: 48750500 -213.315 -73.7601 297.235 -25.5612 -136.635 76.6692 194.685 42.2864 66.8345 PRESSAVG: 48750500 -17.0544 -2.27802 14.6608 -2.27802 42.1802 -17.2657 14.6608 -17.2657 10.0948 GPRESSAVG: 48750500 -16.5933 -1.6079 13.5969 -1.46594 43.3092 -15.8729 13.8357 -18.1498 10.6384 TIMING: 48750500 CPU: 53210.7, 0.00844265/step Wall: 53210.7, 0.00844265/step, 2.9303 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48750500 1896.5551 10327.4266 6898.3463 81.1961 -67653.5970 -565.8407 0.0000 0.0000 21941.0256 -27074.8879 310.1076 -49015.9136 -26907.9073 311.5910 -123.2876 -94.3717 311982.5165 11.7402 12.4514 PRESSURE: 48751000 118.656 39.323 -401.037 39.323 104.715 30.7361 -401.037 30.7361 -394.313 GPRESSURE: 48751000 22.006 142.207 -238.866 -89.8114 128.94 22.3474 -386.393 98.9416 -211.498 PRESSAVG: 48751000 7.63159 59.7258 -33.8374 59.7258 -23.4835 -28.426 -33.8374 -28.426 -25.7948 GPRESSAVG: 48751000 8.12532 59.0247 -34.08 60.5184 -23.4366 -30.9212 -33.9579 -29.0051 -25.0835 TIMING: 48751000 CPU: 53214.9, 0.00841131/step Wall: 53214.9, 0.00841131/step, 2.91826 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48751000 1831.0361 10274.1971 6877.0440 75.5697 -67781.2308 -512.9246 0.0000 0.0000 21885.9244 -27350.3840 309.3288 -49236.3084 -27176.0079 309.8705 -56.9807 -20.1839 311351.3790 -13.8822 -13.4649 PRESSURE: 48751500 -10.0349 -207.21 13.5181 -207.21 48.5609 -88.8166 13.5181 -88.8166 294.8 GPRESSURE: 48751500 144.263 0.254504 25.3483 -99.5782 -9.58479 -202.818 -90.0435 -301.386 246.087 PRESSAVG: 48751500 59.7766 60.0124 -68.1702 60.0124 -1.13116 55.4417 -68.1702 55.4417 -20.4096 GPRESSAVG: 48751500 60.4047 62.6378 -68.4581 60.3563 -1.21361 56.8363 -68.6852 54.8962 -21.6433 TIMING: 48751500 CPU: 53219.1, 0.00843989/step Wall: 53219.1, 0.00843989/step, 2.927 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48751500 1843.5289 10362.0353 6896.4580 80.9341 -67756.0727 -624.7654 0.0000 0.0000 21953.7804 -27244.1015 310.2879 -49197.8819 -27067.0455 309.4437 111.1086 126.9218 311801.2714 12.7453 12.5159 LDB: ============= START OF LOAD BALANCING ============== 53224.5 LDB: ============== END OF LOAD BALANCING =============== 53224.5 LDB: =============== DONE WITH MIGRATION ================ 53224.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53224.8 LDB: Largest compute 1282 load 0.045636 is 15.2% of average load 0.299912 LDB: Average compute 0.010232 is 3.4% of average load 0.299912 LDB: TIME 53224.8 LOAD: AVG 0.299912 MAX 0.330705 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53224.8 LOAD: AVG 0.299912 MAX 0.330705 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53224.8 LOAD: AVG 0.299912 MAX 0.316246 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53224.8 LDB: =============== DONE WITH MIGRATION ================ 53224.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48752000 -246.065 -87.4857 207.595 -87.4857 370.21 278.337 207.595 278.337 -22.0796 GPRESSURE: 48752000 -73.3129 90.0754 398.563 68.7509 280.638 216.277 199.194 339.875 -96.3328 PRESSAVG: 48752000 10.8174 52.9077 -38.6078 52.9077 -29.4591 17.8927 -38.6078 17.8927 6.98298 GPRESSAVG: 48752000 10.6522 50.9813 -38.8683 53.2913 -30.0356 18.8757 -37.2194 15.2685 7.65151 TIMING: 48752000 CPU: 53223.3, 0.00844768/step Wall: 53223.3, 0.00844768/step, 2.92853 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48752000 1890.4658 10391.6417 6864.0793 76.1447 -67997.2070 -429.8688 0.0000 0.0000 21836.2456 -27368.4986 308.6267 -49204.7443 -27198.1998 310.5375 34.0219 36.9976 310935.7504 -3.8862 -3.9106 PRESSURE: 48752500 494.356 274.492 219.092 274.492 -418.536 215.616 219.092 215.616 -241.052 GPRESSURE: 48752500 355.239 356.697 260.08 281.711 -231.599 221.738 154.382 155.963 -256.15 PRESSAVG: 48752500 27.0544 12.7451 -59.6935 12.7451 47.2944 -14.3104 -59.6935 -14.3104 12.5916 GPRESSAVG: 48752500 26.9106 12.8641 -62.0679 11.0445 46.0284 -12.704 -60.2805 -13.7335 12.8263 TIMING: 48752500 CPU: 53227.6, 0.00842346/step Wall: 53227.6, 0.00842346/step, 2.91896 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48752500 1858.4625 10194.4413 6843.4987 72.9597 -67875.1807 -534.8622 0.0000 0.0000 21871.4221 -27569.2586 309.1239 -49440.6807 -27393.3668 308.6124 -55.0773 -44.1701 310824.0479 28.9801 28.5885 PRESSURE: 48753000 255.901 130.492 -212.716 130.492 207.485 374.83 -212.716 374.83 105.533 GPRESSURE: 48753000 287.401 104.693 -181.873 93.9861 65.1545 348.776 -246.496 416.362 254.823 PRESSAVG: 48753000 -105.112 -6.33159 9.88512 -6.33159 91.7842 -12.5084 9.88512 -12.5084 5.49863 GPRESSAVG: 48753000 -105.862 -6.40659 10.2778 -5.19667 93.0926 -12.7028 9.62707 -11.6236 5.8758 TIMING: 48753000 CPU: 53231.8, 0.00843322/step Wall: 53231.8, 0.00843322/step, 2.92117 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48753000 1842.0585 10300.0256 6838.1755 78.5885 -68022.8986 -430.2490 0.0000 0.0000 22130.5300 -27263.7696 312.7860 -49394.2996 -27083.9312 309.5851 189.6399 202.4596 311435.9198 -2.6098 -2.2980 PRESSURE: 48753500 482.223 88.1152 -297.202 88.1152 -18.0352 -85.4149 -297.202 -85.4149 -335.975 GPRESSURE: 48753500 431.925 4.2963 -274.391 114.715 -91.1515 -148.671 -200.725 -69.9731 -225.213 PRESSAVG: 48753500 -6.21544 -6.37227 -36.2337 -6.37227 4.07974 30.5985 -36.2337 30.5985 4.97618 GPRESSAVG: 48753500 -5.25021 -5.3302 -35.8851 -7.49431 6.79528 30.7283 -34.9729 29.458 3.13255 TIMING: 48753500 CPU: 53236, 0.00846476/step Wall: 53236, 0.00846476/step, 2.93092 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48753500 1870.1876 10387.4525 6847.7177 85.2697 -67767.4260 -444.4490 0.0000 0.0000 21968.5806 -27052.6670 310.4971 -49021.2476 -26874.6077 310.6656 42.7377 38.5200 311762.6533 0.9468 1.5592 LDB: ============= START OF LOAD BALANCING ============== 53238 LDB: ============== END OF LOAD BALANCING =============== 53238 LDB: =============== DONE WITH MIGRATION ================ 53238 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53238.3 LDB: Largest compute 145 load 0.045224 is 15.0% of average load 0.300689 LDB: Average compute 0.010227 is 3.4% of average load 0.300689 LDB: TIME 53238.3 LOAD: AVG 0.300689 MAX 0.324832 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53238.3 LOAD: AVG 0.300689 MAX 0.324832 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53238.3 LOAD: AVG 0.300689 MAX 0.317099 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53238.3 LDB: =============== DONE WITH MIGRATION ================ 53238.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48754000 119.402 202.321 -341.833 202.321 -359.796 -141.062 -341.833 -141.062 346.484 GPRESSURE: 48754000 107.268 244.451 -362.157 363.498 -289.388 -302.702 -276.4 -186.916 425.103 PRESSAVG: 48754000 -43.9594 33.6249 -43.7469 33.6249 7.9668 5.31556 -43.7469 5.31556 13.5695 GPRESSAVG: 48754000 -41.8594 32.29 -43.473 36.9465 7.98048 4.42118 -44.9751 4.9188 13.4496 TIMING: 48754000 CPU: 53240.2, 0.00849508/step Wall: 53240.2, 0.00849508/step, 2.94024 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48754000 1867.9287 10411.1101 6856.3781 89.0535 -67788.6666 -643.3187 0.0000 0.0000 22035.6569 -27171.8581 311.4451 -49207.5150 -26993.6921 311.0834 35.3636 80.9947 310236.6538 -7.4744 -6.8098 PRESSURE: 48754500 -91.7654 332.616 -87.0438 332.616 349.587 -185.985 -87.0438 -185.985 653.682 GPRESSURE: 48754500 -17.5248 211.776 -156.522 226.196 381.623 -161.256 86.751 -43.3246 620.437 PRESSAVG: 48754500 26.2345 41.857 -28.6575 41.857 -30.2796 3.62759 -28.6575 3.62759 -14.9005 GPRESSAVG: 48754500 27.714 40.7772 -28.9559 38.6628 -32.6144 2.37477 -24.159 4.65582 -15.0585 TIMING: 48754500 CPU: 53244.5, 0.00851268/step Wall: 53244.5, 0.00851267/step, 2.94515 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48754500 1795.6593 10303.7760 6830.3964 83.4655 -67883.0483 -401.4054 0.0000 0.0000 22025.5346 -27245.6219 311.3020 -49271.1566 -27075.8561 309.8037 303.8347 328.1785 310983.9031 -6.3152 -6.6530 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 -299.538 -55.5707 -153.523 -55.5707 -137.815 -715.657 -153.523 -715.657 484.358 GPRESSURE: 48755000 -215.622 -168.96 29.1118 -40.8261 -123.103 -592.261 -76.7615 -603.289 441.265 PRESSAVG: 48755000 -14.0767 29.6621 5.68274 29.6621 36.3119 -21.7013 5.68274 -21.7013 -25.8406 GPRESSAVG: 48755000 -14.7577 29.6828 7.57532 33.3405 38.2051 -23.1524 3.7446 -21.0082 -26.0261 TIMING: 48755000 CPU: 53248.7, 0.0084588/step Wall: 53248.7, 0.0084588/step, 2.92533 hours remaining, 3881.757812 MB of memory 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 1875.0426 10286.9096 6793.0166 76.7221 -67564.9076 -539.3321 0.0000 0.0000 21881.0467 -27191.5022 309.2599 -49072.5490 -27019.2363 309.5257 15.6685 34.1799 313224.8147 -1.2018 -0.8596 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48755000 LDB: ============= START OF LOAD BALANCING ============== 53251.6 LDB: ============== END OF LOAD BALANCING =============== 53251.6 LDB: =============== DONE WITH MIGRATION ================ 53251.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53251.9 LDB: Largest compute 2865 load 0.042310 is 14.1% of average load 0.299165 LDB: Average compute 0.010218 is 3.4% of average load 0.299165 LDB: TIME 53251.9 LOAD: AVG 0.299165 MAX 0.324531 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53251.9 LOAD: AVG 0.299165 MAX 0.324531 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53251.9 LOAD: AVG 0.299165 MAX 0.31534 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53251.9 LDB: =============== DONE WITH MIGRATION ================ 53251.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48755500 -253.428 -98.1057 431.844 -98.1057 -177.049 71.2082 431.844 71.2082 128.966 GPRESSURE: 48755500 -122.352 -132.534 357.23 25.3174 -212.116 21.3323 417.172 -60.4884 138.789 PRESSAVG: 48755500 -19.5489 34.5118 78.9048 34.5118 37.8477 -42.4839 78.9048 -42.4839 23.5698 GPRESSAVG: 48755500 -18.8008 33.4407 78.9236 36.3134 39.5964 -41.4255 79.3532 -42.4539 24.8173 TIMING: 48755500 CPU: 53253, 0.00849373/step Wall: 53253, 0.00849373/step, 2.93624 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48755500 1842.6510 10311.4925 6852.0150 88.0420 -67219.5127 -777.4624 0.0000 0.0000 21897.3521 -27005.4226 309.4903 -48902.7747 -26827.8691 310.2227 -100.5037 -65.2262 312193.9359 13.9562 15.2043 PRESSURE: 48756000 -583.439 -183.032 -49.7176 -183.032 -516.663 252.708 -49.7176 252.708 232.069 GPRESSURE: 48756000 -574.285 -143.155 -21.7643 -254.065 -481.694 4.66257 -117.214 133.071 234.877 PRESSAVG: 48756000 -2.91934 35.295 2.19171 35.295 -6.68204 10.3118 2.19171 10.3118 -9.95075 GPRESSAVG: 48756000 -2.20618 35.9071 3.75495 32.9523 -6.17621 8.03817 2.52491 8.70207 -7.2209 TIMING: 48756000 CPU: 53257.2, 0.00847585/step Wall: 53257.2, 0.00847585/step, 2.92888 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48756000 1917.2672 10365.2577 6882.4657 90.2196 -67622.8723 -612.5880 0.0000 0.0000 21943.3060 -27036.9441 310.1398 -48980.2501 -26866.7624 310.7958 -289.3444 -273.7009 313092.7924 -6.5174 -5.2011 PRESSURE: 48756500 -3.11463 350.056 -101.839 350.056 16.9797 56.3437 -101.839 56.3437 188.236 GPRESSURE: 48756500 68.706 200.559 -40.061 316.034 98.6451 119.217 -37.7704 197.019 147.471 PRESSAVG: 48756500 15.2584 63.4943 65.4059 63.4943 -34.0713 3.00613 65.4059 3.00613 -11.432 GPRESSAVG: 48756500 16.8762 63.1767 64.2084 63.2174 -34.0694 2.75971 66.4153 3.39156 -10.5227 TIMING: 48756500 CPU: 53261.5, 0.00846854/step Wall: 53261.5, 0.00846854/step, 2.92518 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48756500 1911.6739 10392.7666 6835.9209 72.3470 -67814.1838 -496.5435 0.0000 0.0000 21897.8370 -27200.1820 309.4972 -49098.0190 -27030.6843 310.9386 67.3669 104.9406 311508.7867 -10.0816 -9.2386 LDB: ============= START OF LOAD BALANCING ============== 53265.1 LDB: ============== END OF LOAD BALANCING =============== 53265.1 LDB: =============== DONE WITH MIGRATION ================ 53265.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53265.5 LDB: Largest compute 3236 load 0.044067 is 14.7% of average load 0.299854 LDB: Average compute 0.010206 is 3.4% of average load 0.299854 LDB: TIME 53265.5 LOAD: AVG 0.299854 MAX 0.322325 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53265.5 LOAD: AVG 0.299854 MAX 0.322325 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53265.5 LOAD: AVG 0.299854 MAX 0.316268 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53265.5 LDB: =============== DONE WITH MIGRATION ================ 53265.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48757000 86.8927 -147.373 -114.832 -147.373 -205.343 -83.4341 -114.832 -83.4341 -310.947 GPRESSURE: 48757000 -10.5489 -105.559 -43.8576 -63.336 -243.177 -176.245 7.08953 -30.4535 -129.297 PRESSAVG: 48757000 -33.876 12.9257 -9.71215 12.9257 38.887 -0.0240608 -9.71215 -0.0240608 -42.6098 GPRESSAVG: 48757000 -31.699 10.4017 -6.91341 14.2984 38.8698 0.248458 -10.5797 -1.55797 -42.3369 TIMING: 48757000 CPU: 53265.7, 0.00849395/step Wall: 53265.7, 0.00849395/step, 2.93277 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48757000 1882.0918 10393.5077 6858.1456 87.5803 -67772.6182 -523.1728 0.0000 0.0000 21818.8519 -27255.6136 308.3808 -49074.4655 -27087.8720 309.8467 -143.1323 -127.6742 312110.3744 -12.5329 -11.7220 PRESSURE: 48757500 -220.74 107.571 307.516 107.571 223.462 -22.1579 307.516 -22.1579 -122.825 GPRESSURE: 48757500 -361.92 290.201 202.43 55.2163 231.25 133.486 325.124 -216.516 22.1291 PRESSAVG: 48757500 -10.3537 52.033 32.7042 52.033 23.3294 -56.7682 32.7042 -56.7682 13.7491 GPRESSAVG: 48757500 -8.48016 51.571 32.7512 52.2757 21.4508 -56.6675 33.6626 -54.9268 13.8135 TIMING: 48757500 CPU: 53270, 0.00853405/step Wall: 53270, 0.00853405/step, 2.94543 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48757500 1878.7976 10301.6817 6845.5638 81.8572 -67867.1392 -705.9790 0.0000 0.0000 21787.1328 -27678.0851 307.9325 -49465.2179 -27502.0905 309.2386 -40.0346 -36.1804 309770.0677 8.9082 8.9280 PRESSURE: 48758000 -126.66 46.9082 -95.1163 46.9082 -321.802 123.955 -95.1163 123.955 58.4236 GPRESSURE: 48758000 -68.9964 -20.3519 -111.122 17.7389 -384.873 161.405 -22.8312 92.475 31.0719 PRESSAVG: 48758000 -9.03056 -8.9702 35.2604 -8.9702 32.3203 20.3868 35.2604 20.3868 4.30541 GPRESSAVG: 48758000 -10.1809 -7.64229 33.6849 -10.7695 31.5131 20.1732 38.1494 19.2132 5.15269 TIMING: 48758000 CPU: 53274.2, 0.00852129/step Wall: 53274.2, 0.00852129/step, 2.93984 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48758000 1891.4551 10464.5388 6873.4204 82.8517 -67939.3269 -554.3877 0.0000 0.0000 21774.4121 -27407.0365 307.7527 -49181.4486 -27242.8950 309.0573 -130.0127 -140.9323 310202.6128 9.1984 8.8283 LDB: ============= START OF LOAD BALANCING ============== 53278.7 LDB: ============== END OF LOAD BALANCING =============== 53278.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 53278.8 LDB: ============= START OF LOAD BALANCING ============== 53279.1 LDB: Largest compute 140 load 0.042865 is 14.2% of average load 0.300823 LDB: Average compute 0.010217 is 3.4% of average load 0.300823 LDB: TIME 53279.1 LOAD: AVG 0.300823 MAX 0.331061 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53279.1 LOAD: AVG 0.300823 MAX 0.331061 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53279.1 LOAD: AVG 0.300823 MAX 0.317195 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53279.1 LDB: =============== DONE WITH MIGRATION ================ 53279.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48758500 140.584 -221.447 332.801 -221.447 614.2 -397.735 332.801 -397.735 561.365 GPRESSURE: 48758500 340.915 -151.201 197.941 -214.531 451.234 -368.93 567.246 -386.172 641.569 PRESSAVG: 48758500 -14.1884 43.0693 32.3397 43.0693 40.0556 5.30059 32.3397 5.30059 -37.4048 GPRESSAVG: 48758500 -14.7353 41.9549 33.06 46.1952 40.2962 5.94586 30.5402 6.33116 -38.0537 TIMING: 48758500 CPU: 53278.5, 0.00851177/step Wall: 53278.5, 0.00851177/step, 2.93538 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48758500 1883.3238 10258.3323 6829.2635 71.3472 -67970.4666 -455.0610 0.0000 0.0000 21977.1664 -27406.0944 310.6184 -49383.2608 -27235.5567 308.6892 438.7162 477.9061 311330.9177 -3.8459 -4.1643 PRESSURE: 48759000 26.8745 -7.71329 137.55 -7.71329 682.308 -429.13 137.55 -429.13 536.343 GPRESSURE: 48759000 128.182 -175.28 118.269 -108.359 640.788 -491.644 11.2103 -309.7 562.684 PRESSAVG: 48759000 -29.879 10.9489 49.1094 10.9489 35.279 -48.1782 49.1094 -48.1782 21.5733 GPRESSAVG: 48759000 -29.011 9.81534 49.3145 8.75346 36.4132 -48.7641 50.4781 -50.86 23.8964 TIMING: 48759000 CPU: 53282.7, 0.00851209/step Wall: 53282.7, 0.00851209/step, 2.93431 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48759000 1822.8715 10259.8428 6816.3321 84.7840 -67942.2049 -487.5280 0.0000 0.0000 21840.1930 -27605.7095 308.6825 -49445.9025 -27432.1521 308.9343 415.1753 443.8846 311299.1756 8.9911 10.4329 PRESSURE: 48759500 -254.406 -163.719 70.8551 -163.719 196.81 -377.566 70.8551 -377.566 327.132 GPRESSURE: 48759500 -99.487 -179.72 47.1121 -171.555 236.877 -289.661 -96.6953 -250.361 95.7651 PRESSAVG: 48759500 1.30014 -28.9009 44.5449 -28.9009 -27.137 -12.7778 44.5449 -12.7778 -21.588 GPRESSAVG: 48759500 2.75567 -30.1052 46.7948 -28.8864 -27.1315 -11.5656 43.7789 -13.6365 -21.5152 TIMING: 48759500 CPU: 53287, 0.00851979/step Wall: 53287, 0.00851979/step, 2.93578 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48759500 1826.4427 10404.6493 6859.4208 66.8773 -67679.8268 -680.6832 0.0000 0.0000 21769.3518 -27433.7683 307.6812 -49203.1200 -27260.1300 308.1397 89.8452 77.7185 311176.8524 -15.8083 -15.2970 LDB: ============= START OF LOAD BALANCING ============== 53292.5 LDB: ============== END OF LOAD BALANCING =============== 53292.5 LDB: =============== DONE WITH MIGRATION ================ 53292.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53292.8 LDB: Largest compute 2942 load 0.045019 is 15.0% of average load 0.300655 LDB: Average compute 0.010215 is 3.4% of average load 0.300655 LDB: TIME 53292.8 LOAD: AVG 0.300655 MAX 0.33093 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53292.8 LOAD: AVG 0.300655 MAX 0.33093 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53292.8 LOAD: AVG 0.300655 MAX 0.317142 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53292.8 LDB: =============== DONE WITH MIGRATION ================ 53292.8 Info: useSync: 1 useProxySync: 0 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 -249.734 130.618 211.493 130.618 -24.8286 140.532 211.493 140.532 61.6105 GPRESSURE: 48760000 -157.383 253.635 364.059 72.4022 200.754 -55.506 -17.8276 316.371 -107.041 PRESSAVG: 48760000 2.27142 -8.73878 71.3015 -8.73878 18.4019 12.1856 71.3015 12.1856 10.2042 GPRESSAVG: 48760000 1.1673 -7.772 72.5104 -8.08392 20.2254 11.7148 71.1265 11.8548 10.4453 TIMING: 48760000 CPU: 53291.4, 0.00875968/step Wall: 53291.4, 0.00875968/step, 3.01722 hours remaining, 3881.757812 MB of memory 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 1806.5336 10359.1290 6802.4186 83.2870 -67791.8154 -442.0840 0.0000 0.0000 21782.3167 -27400.2146 307.8645 -49182.5313 -27238.5563 308.5329 -70.9841 -21.2233 313177.5106 10.2925 10.6127 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48760000 PRESSURE: 48760500 -315.883 -2.38654 31.7126 -2.38654 -150.911 22.5197 31.7126 22.5197 -505.547 GPRESSURE: 48760500 -275.516 56.3371 108.476 -113.544 -144.685 -122.91 -79.4593 232.847 -486.613 PRESSAVG: 48760500 -62.4379 -3.62316 2.15243 -3.62316 62.6847 -37.3782 2.15243 -37.3782 -14.4102 GPRESSAVG: 48760500 -63.0728 -3.54513 2.25041 -2.1382 60.4893 -38.7215 4.58647 -34.8292 -14.1233 TIMING: 48760500 CPU: 53295.6, 0.00842351/step Wall: 53295.6, 0.00842351/step, 2.90026 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48760500 1862.2730 10226.1320 6854.3443 84.8673 -67747.3543 -553.0444 0.0000 0.0000 21828.5994 -27444.1827 308.5186 -49272.7821 -27270.7729 308.2641 -324.1139 -302.2712 313737.4570 -4.7211 -5.5689 PRESSURE: 48761000 -170.936 109.357 -199.833 109.357 595.128 223.197 -199.833 223.197 -281.069 GPRESSURE: 48761000 -92.6884 144.688 -162.968 22.3601 516.479 131.852 -200.857 161.202 -279.576 PRESSAVG: 48761000 -13.9651 27.4962 -23.4413 27.4962 29.8877 -3.85106 -23.4413 -3.85106 16.2399 GPRESSAVG: 48761000 -13.5845 24.6796 -21.6139 25.1402 32.4968 -3.38691 -26.3493 -5.68578 17.3296 TIMING: 48761000 CPU: 53299.8, 0.0084194/step Wall: 53299.8, 0.0084194/step, 2.89768 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48761000 1801.0710 10435.9125 6797.2066 76.9340 -67610.3164 -621.9491 0.0000 0.0000 21792.0487 -27329.0926 308.0020 -49121.1414 -27163.7446 309.0575 47.7074 48.0715 311421.4292 10.7208 12.0807 PRESSURE: 48761500 372.896 467.807 29.9536 467.807 -129.579 18.7614 29.9536 18.7614 132.102 GPRESSURE: 48761500 223.122 585.495 71.2041 255.659 62.1051 17.8171 207.874 108.532 192.553 PRESSAVG: 48761500 10.8539 18.8977 -26.2219 18.8977 -5.56686 -36.1634 -26.2219 -36.1634 -4.67734 GPRESSAVG: 48761500 13.2501 17.7996 -25.6334 20.3165 -6.83396 -37.3676 -24.6436 -36.193 -5.54084 TIMING: 48761500 CPU: 53304, 0.00849368/step Wall: 53304, 0.00849368/step, 2.92206 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48761500 1839.0507 10339.2870 6903.2965 86.7938 -67718.9762 -524.9980 0.0000 0.0000 21832.1954 -27243.3508 308.5694 -49075.5463 -27086.3020 309.0306 125.1397 159.2601 312808.6533 0.2032 0.2918 LDB: ============= START OF LOAD BALANCING ============== 53306 LDB: ============== END OF LOAD BALANCING =============== 53306 LDB: =============== DONE WITH MIGRATION ================ 53306 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53306.4 LDB: Largest compute 2942 load 0.043215 is 14.4% of average load 0.299549 LDB: Average compute 0.010208 is 3.4% of average load 0.299549 LDB: TIME 53306.4 LOAD: AVG 0.299549 MAX 0.321231 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53306.4 LOAD: AVG 0.299549 MAX 0.321231 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53306.4 LOAD: AVG 0.299549 MAX 0.315457 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53306.4 LDB: =============== DONE WITH MIGRATION ================ 53306.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48762000 280.867 -202.497 -110.339 -202.497 182.625 22.2491 -110.339 22.2491 -72.9318 GPRESSURE: 48762000 413.528 -94.0465 -116.431 -223.118 115.884 117.256 -45.6029 33.5966 -67.6425 PRESSAVG: 48762000 -18.3382 9.30407 11.4973 9.30407 64.7203 -45.7551 11.4973 -45.7551 -13.865 GPRESSAVG: 48762000 -18.8135 11.0444 11.1934 8.37633 64.6783 -44.0061 9.48468 -45.5363 -13.1163 TIMING: 48762000 CPU: 53308.3, 0.00845854/step Wall: 53308.3, 0.00845853/step, 2.9088 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48762000 1834.1768 10301.2630 6934.9808 77.7889 -68053.4276 -343.2069 0.0000 0.0000 21973.2920 -27275.1329 310.5637 -49248.4248 -27096.1084 310.2217 130.1867 153.9234 311916.8129 10.8390 10.9161 PRESSURE: 48762500 218.35 283.224 486.065 283.224 334.861 -354.923 486.065 -354.923 27.5556 GPRESSURE: 48762500 336.494 142.27 533.823 238.318 356.457 -314.786 316.575 -206.881 -26.5684 PRESSAVG: 48762500 -0.467291 -3.90794 -31.8389 -3.90794 6.15982 -59.1317 -31.8389 -59.1317 25.7702 GPRESSAVG: 48762500 -0.277645 -5.83484 -29.25 -3.0878 4.88891 -58.9566 -31.6577 -58.2456 26.509 TIMING: 48762500 CPU: 53312.5, 0.00844834/step Wall: 53312.5, 0.00844834/step, 2.90412 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48762500 1887.5396 10321.3915 6855.7082 98.6112 -67680.2485 -582.9636 0.0000 0.0000 21858.3726 -27241.5890 308.9394 -49099.9616 -27080.9659 309.3067 193.5890 222.1273 310797.6872 10.4876 10.3734 PRESSURE: 48763000 -144.735 178.427 233.936 178.427 -12.0017 -429.071 233.936 -429.071 -130.522 GPRESSURE: 48763000 -88.6898 82.7289 115.679 370.257 -158.638 -340.578 425.598 -388.309 95.7215 PRESSAVG: 48763000 53.7302 16.6305 -22.8136 16.6305 39.1858 -43.9292 -22.8136 -43.9292 11.5886 GPRESSAVG: 48763000 52.6227 18.7382 -22.3014 17.1915 39.9112 -44.389 -21.2177 -45.2927 11.9155 TIMING: 48763000 CPU: 53316.7, 0.00845907/step Wall: 53316.7, 0.00845907/step, 2.90663 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48763000 1872.2939 10346.2438 6840.6543 84.6831 -67950.2240 -468.2465 0.0000 0.0000 21935.2578 -27339.3376 310.0261 -49274.5954 -27173.9220 309.9256 -95.7530 -50.5354 311495.0640 34.8349 34.8165 LDB: ============= START OF LOAD BALANCING ============== 53319.5 LDB: ============== END OF LOAD BALANCING =============== 53319.5 LDB: =============== DONE WITH MIGRATION ================ 53319.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53319.9 LDB: Largest compute 2942 load 0.045722 is 15.2% of average load 0.300164 LDB: Average compute 0.010247 is 3.4% of average load 0.300164 LDB: TIME 53319.9 LOAD: AVG 0.300164 MAX 0.324758 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53319.9 LOAD: AVG 0.300164 MAX 0.324758 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53319.9 LOAD: AVG 0.300164 MAX 0.316439 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53319.9 LDB: =============== DONE WITH MIGRATION ================ 53319.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48763500 -28.0548 312.305 -12.4497 312.305 -398.511 -140.082 -12.4497 -140.082 -698.247 GPRESSURE: 48763500 6.50217 335.201 99.9261 22.0376 -388.08 -195.504 -154.274 -35.7112 -599.97 PRESSAVG: 48763500 -12.4892 32.5458 3.89079 32.5458 36.3781 -0.699921 3.89079 -0.699921 -32.0592 GPRESSAVG: 48763500 -12.1675 33.8654 5.17389 32.1448 37.6725 0.191383 3.54046 -0.485533 -33.8227 TIMING: 48763500 CPU: 53321, 0.00845658/step Wall: 53321, 0.00845658/step, 2.9046 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48763500 1895.8868 10349.9811 6833.4475 91.8508 -67717.9052 -470.9413 0.0000 0.0000 21850.6215 -27167.0588 308.8299 -49017.6803 -27003.0348 310.0689 -374.9376 -327.1827 310467.3632 -2.7234 -2.7725 PRESSURE: 48764000 378.198 -15.6364 177.404 -15.6364 46.7374 -67.8818 177.404 -67.8818 22.9644 GPRESSURE: 48764000 411.975 -26.862 389.759 26.4015 -0.186446 48.3889 234.813 -282.781 122.373 PRESSAVG: 48764000 11.3074 -44.3299 61.0938 -44.3299 -7.78233 74.3696 61.0938 74.3696 4.21638 GPRESSAVG: 48764000 10.1125 -45.6635 60.8481 -45.5163 -9.5514 73.9906 61.5024 74.4383 4.45789 TIMING: 48764000 CPU: 53325.2, 0.00846254/step Wall: 53325.2, 0.00846255/step, 2.90547 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48764000 1870.2296 10444.3623 6903.6113 89.5059 -67811.6652 -612.5306 0.0000 0.0000 21885.1620 -27231.3247 309.3180 -49116.4867 -27064.4978 310.6889 149.3001 178.0541 310825.9313 2.5805 1.6730 PRESSURE: 48764500 -1504.59 -64.5453 -320.516 -64.5453 -985.39 -127.071 -320.516 -127.071 -306.324 GPRESSURE: 48764500 -1204.86 -161.642 -72.1351 -68.5716 -1040.24 -293.46 -99.739 -51.7061 -418.341 PRESSAVG: 48764500 -87.3892 -21.8682 28.7524 -21.8682 54.245 -18.5243 28.7524 -18.5243 -3.07142 GPRESSAVG: 48764500 -88.2692 -22.7671 29.9909 -21.3374 55.271 -17.1537 28.3676 -17.882 -2.55735 TIMING: 48764500 CPU: 53329.4, 0.00848541/step Wall: 53329.4, 0.00848541/step, 2.91214 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48764500 1915.3919 10433.1134 6846.2941 86.9501 -67462.0674 -749.8550 0.0000 0.0000 22086.2309 -26843.9421 312.1599 -48930.1729 -26681.3285 311.3309 -932.1028 -887.8141 312841.4791 -12.0719 -11.8518 LDB: ============= START OF LOAD BALANCING ============== 53333.1 LDB: ============== END OF LOAD BALANCING =============== 53333.1 LDB: =============== DONE WITH MIGRATION ================ 53333.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53333.4 LDB: Largest compute 2942 load 0.045975 is 15.2% of average load 0.301955 LDB: Average compute 0.010261 is 3.4% of average load 0.301955 LDB: TIME 53333.5 LOAD: AVG 0.301955 MAX 0.333281 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53333.5 LOAD: AVG 0.301955 MAX 0.333281 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53333.5 LOAD: AVG 0.301955 MAX 0.318447 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53333.5 LDB: =============== DONE WITH MIGRATION ================ 53333.5 Info: useSync: 1 useProxySync: 0 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 -246.851 279.502 -233.744 279.502 -145.18 -25.4805 -233.744 -25.4805 774.427 GPRESSURE: 48765000 -153.212 217.375 -163.43 364.467 -139.648 -203.368 -273.492 19.1297 743.834 PRESSAVG: 48765000 -63.8584 21.6421 25.6288 21.6421 13.3909 -22.2648 25.6288 -22.2648 -11.8262 GPRESSAVG: 48765000 -62.1604 21.1028 24.2405 22.3185 12.8178 -24.1763 27.0758 -19.9568 -12.16 TIMING: 48765000 CPU: 53333.7, 0.00851629/step Wall: 53333.7, 0.00851629/step, 2.92156 hours remaining, 3881.757812 MB of memory 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 1885.5550 10516.7319 6881.1297 97.5966 -67662.1038 -529.1237 0.0000 0.0000 21841.6231 -26968.5912 308.7027 -48810.2143 -26799.8375 312.0627 127.4652 150.3246 311227.7857 -20.7646 -20.5009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48765000 PRESSURE: 48765500 -641.673 149.961 -246.747 149.961 427.381 -104.339 -246.747 -104.339 -109.924 GPRESSURE: 48765500 -609.51 219.128 -145.226 -5.49139 337.104 -241.655 95.685 55.4727 17.1036 PRESSAVG: 48765500 -164.881 -11.4463 75.2438 -11.4463 90.0049 -18.1546 75.2438 -18.1546 -8.82381 GPRESSAVG: 48765500 -163.388 -14.1674 76.827 -12.2668 89.7371 -19.397 75.958 -17.6147 -7.11571 TIMING: 48765500 CPU: 53337.9, 0.00848338/step Wall: 53337.9, 0.00848338/step, 2.90909 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48765500 1892.8457 10346.3573 6838.8999 90.2274 -67467.7954 -706.1737 0.0000 0.0000 21995.4219 -27010.2169 310.8764 -49005.6389 -26837.2276 311.0678 -108.0722 -85.1007 311931.0387 -27.8999 -26.9222 PRESSURE: 48766000 144.78 -591.728 185.797 -591.728 65.3094 5.47291 185.797 5.47291 49.8601 GPRESSURE: 48766000 67.3731 -382.528 254.202 -519.954 70.729 -69.0552 211.945 280.04 226.5 PRESSAVG: 48766000 -67.5975 -1.14368 86.6147 -1.14368 16.9516 -1.47365 86.6147 -1.47365 -9.51686 GPRESSAVG: 48766000 -69.7449 -1.38483 84.6118 -0.984828 17.7208 0.0768418 82.4931 -1.85382 -8.34179 TIMING: 48766000 CPU: 53342.2, 0.008493/step Wall: 53342.2, 0.008493/step, 2.91121 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48766000 1861.2950 10325.6117 6906.9422 82.0830 -67836.9872 -620.8467 0.0000 0.0000 22035.4743 -27246.4277 311.4425 -49281.9020 -27075.6447 310.1202 86.6499 121.5341 312004.7747 -20.0543 -20.1220 LDB: ============= START OF LOAD BALANCING ============== 53346.7 LDB: ============== END OF LOAD BALANCING =============== 53346.7 LDB: =============== DONE WITH MIGRATION ================ 53346.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53347 LDB: Largest compute 145 load 0.041828 is 14.0% of average load 0.299000 LDB: Average compute 0.010210 is 3.4% of average load 0.299000 LDB: TIME 53347 LOAD: AVG 0.299 MAX 0.329951 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53347 LOAD: AVG 0.299 MAX 0.329951 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53347 LOAD: AVG 0.299 MAX 0.315201 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53347 LDB: =============== DONE WITH MIGRATION ================ 53347.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48766500 -590.613 10.4044 -97.7789 10.4044 -620.259 -16.5726 -97.7789 -16.5726 -878.131 GPRESSURE: 48766500 -584.546 75.8576 -173.535 -157.714 -603.86 78.5049 -29.7014 -208.23 -790.972 PRESSAVG: 48766500 -63.2412 -0.579929 -100.744 -0.579929 52.0941 20.7763 -100.744 20.7763 10.6131 GPRESSAVG: 48766500 -60.9112 0.524773 -99.6297 -1.23641 50.2812 20.3236 -98.3832 20.4657 9.12982 TIMING: 48766500 CPU: 53346.4, 0.00851093/step Wall: 53346.4, 0.00851093/step, 2.91617 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48766500 1892.1869 10403.0374 6849.6488 82.2402 -67753.8167 -612.0963 0.0000 0.0000 21650.9793 -27487.8204 306.0082 -49138.7997 -27327.2140 308.9109 -696.3344 -659.7927 313504.1044 -0.1780 -0.5001 PRESSURE: 48767000 92.1322 70.1864 -214.544 70.1864 84.452 166.592 -214.544 166.592 3.2345 GPRESSURE: 48767000 69.2356 138.598 -36.4361 325.755 109.967 316.678 -363.9 184.821 37.9821 PRESSAVG: 48767000 -63.451 36.0344 -0.710577 36.0344 -14.0896 9.74584 -0.710577 9.74584 -21.6371 GPRESSAVG: 48767000 -63.2651 36.0903 -1.39963 38.4307 -13.7223 12.1159 -1.31306 10.5609 -20.3701 TIMING: 48767000 CPU: 53350.7, 0.0085103/step Wall: 53350.7, 0.0085103/step, 2.91478 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48767000 1929.6203 10358.4618 6904.8156 77.2759 -68091.5067 -380.1693 0.0000 0.0000 21855.9678 -27345.5345 308.9054 -49201.5023 -27179.4963 309.0931 59.9396 72.3948 310623.2646 -33.0593 -32.4525 PRESSURE: 48767500 -424.395 -384.643 -13.7911 -384.643 -380.723 368.832 -13.7911 368.832 120.986 GPRESSURE: 48767500 -388.268 -202.303 -34.019 -414.498 -252.353 430.429 -80.5485 334.279 -11.5111 PRESSAVG: 48767500 -20.9423 0.417785 -45.0141 0.417786 76.0781 42.8957 -45.0141 42.8957 -5.43016 GPRESSAVG: 48767500 -21.6622 0.408214 -44.143 -2.08307 74.9218 42.9838 -44.9243 42.0444 -4.92054 TIMING: 48767500 CPU: 53354.9, 0.00851308/step Wall: 53354.9, 0.00851308/step, 2.91455 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48767500 1870.3303 10388.1110 6840.0711 80.5122 -67716.8002 -623.5981 0.0000 0.0000 21913.8486 -27247.5252 309.7235 -49161.3738 -27077.4674 309.7754 -228.0439 -217.3776 311005.7379 16.5685 16.1130 LDB: ============= START OF LOAD BALANCING ============== 53360.3 LDB: ============== END OF LOAD BALANCING =============== 53360.3 LDB: =============== DONE WITH MIGRATION ================ 53360.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53360.7 LDB: Largest compute 2942 load 0.048124 is 16.0% of average load 0.300467 LDB: Average compute 0.010219 is 3.4% of average load 0.300467 LDB: TIME 53360.7 LOAD: AVG 0.300467 MAX 0.326185 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53360.7 LOAD: AVG 0.300467 MAX 0.326185 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53360.7 LOAD: AVG 0.300467 MAX 0.316946 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53360.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 53360.7 PRESSURE: 48768000 586.47 201.603 58.895 201.603 -192.171 -97.6199 58.895 -97.6199 743.268 GPRESSURE: 48768000 411.942 218.285 1.56947 186.395 170.783 -73.4501 38.815 24.9932 608.928 PRESSAVG: 48768000 -39.7845 15.5335 -0.575001 15.5335 89.8981 55.956 -0.575001 55.956 43.5021 GPRESSAVG: 48768000 -39.8895 16.2804 -1.81753 16.5677 89.4806 55.4262 1.10908 55.7327 44.9754 TIMING: 48768000 CPU: 53359.2, 0.00856905/step Wall: 53359.2, 0.00856905/step, 2.93252 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48768000 1790.2377 10395.3208 6851.6628 85.3669 -67902.9786 -440.0786 0.0000 0.0000 21971.7783 -27248.6907 310.5423 -49220.4690 -27073.2714 310.5628 379.1890 397.2179 312079.4283 31.2052 31.5222 PRESSURE: 48768500 -464.801 82.1898 410.09 82.1898 141.879 142.397 410.09 142.397 204.987 GPRESSURE: 48768500 -389.587 51.2197 308.147 185.987 201.847 29.3681 334.313 66.9383 135.726 PRESSAVG: 48768500 -93.0692 19.5709 -0.00407993 19.5709 86.1832 0.446642 -0.00407993 0.446642 21.8196 GPRESSAVG: 48768500 -91.4149 20.8564 0.709729 22.6913 86.3924 -0.740265 0.646093 -1.6578 21.8765 TIMING: 48768500 CPU: 53363.4, 0.00839545/step Wall: 53363.4, 0.00839545/step, 2.87194 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48768500 1823.6876 10343.7105 6847.6791 88.6133 -67701.7222 -550.2074 0.0000 0.0000 21910.7036 -27237.5354 309.6790 -49148.2390 -27063.0355 309.7938 -39.3116 -17.3379 312016.1456 4.9779 5.6180 PRESSURE: 48769000 -565.684 57.6913 94.4132 57.6913 -363.272 139.744 94.4132 139.744 -193.968 GPRESSURE: 48769000 -625.289 -28.4733 137.829 -114.016 -205.787 210.162 84.8741 285.415 -170.405 PRESSAVG: 48769000 -41.485 -12.3695 22.9877 -12.3695 3.19599 -25.3668 22.9877 -25.3668 -2.97886 GPRESSAVG: 48769000 -41.4578 -15.8237 20.0004 -8.60627 4.19938 -22.4799 22.7101 -27.2193 -3.2821 TIMING: 48769000 CPU: 53367.6, 0.00842596/step Wall: 53367.6, 0.00842596/step, 2.88121 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48769000 1926.0486 10473.6702 6853.7018 74.0227 -67688.6984 -677.9731 0.0000 0.0000 21828.6805 -27210.5478 308.5198 -49039.2282 -27041.8721 309.6542 -374.3080 -333.8269 311802.4463 -13.7559 -13.5135 PRESSURE: 48769500 -155.694 -139.159 -7.78662 -139.159 -223.534 42.4186 -7.78662 42.4186 -354.868 GPRESSURE: 48769500 -85.1696 -9.95021 -161.436 -237.741 -110.473 2.44286 102.208 -16.9283 -453.243 PRESSAVG: 48769500 9.429 -34.5025 -2.21386 -34.5025 26.1064 -25.2044 -2.21386 -25.2044 -5.40296 GPRESSAVG: 48769500 7.95421 -35.118 -3.61828 -34.4707 27.2389 -25.359 -3.94354 -24.6091 -5.5067 TIMING: 48769500 CPU: 53371.9, 0.0084366/step Wall: 53371.9, 0.0084366/step, 2.88368 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48769500 1891.6728 10423.3097 6878.1012 71.3980 -67637.7741 -631.6055 0.0000 0.0000 22068.9468 -26935.9511 311.9156 -49004.8979 -26764.8371 310.9144 -244.6987 -216.2949 312976.1002 10.0441 9.8955 LDB: ============= START OF LOAD BALANCING ============== 53373.8 LDB: ============== END OF LOAD BALANCING =============== 53373.8 LDB: =============== DONE WITH MIGRATION ================ 53373.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53374.2 LDB: Largest compute 2942 load 0.047372 is 15.8% of average load 0.299177 LDB: Average compute 0.010199 is 3.4% of average load 0.299177 LDB: TIME 53374.2 LOAD: AVG 0.299177 MAX 0.321763 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53374.2 LOAD: AVG 0.299177 MAX 0.321763 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53374.2 LOAD: AVG 0.299177 MAX 0.315452 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53374.2 LDB: =============== DONE WITH MIGRATION ================ 53374.2 Info: useSync: 1 useProxySync: 0 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 55.362 175.431 104.587 175.431 -244.648 -85.7054 104.587 -85.7054 -233.275 GPRESSURE: 48770000 73.748 227.7 -90.0756 78.3772 -231.071 176.528 125.495 -160.474 -178.978 PRESSAVG: 48770000 68.4518 2.2276 78.306 2.2276 -26.0187 33.3464 78.306 33.3464 7.18249 GPRESSAVG: 48770000 67.4787 2.96843 75.3175 6.00859 -25.192 34.0965 79.2414 34.4243 7.61355 TIMING: 48770000 CPU: 53376.1, 0.00847238/step Wall: 53376.1, 0.00847238/step, 2.89473 hours remaining, 3881.757812 MB of memory 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 1867.7866 10291.6427 6827.2503 78.2544 -67732.4976 -571.9214 0.0000 0.0000 21904.5664 -27334.9186 309.5923 -49239.4850 -27157.2205 310.5286 -140.8538 -112.1006 312202.2498 16.5385 16.6334 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48770000 PRESSURE: 48770500 88.0458 236.643 -31.7795 236.643 -200.612 -357.554 -31.7795 -357.554 739.43 GPRESSURE: 48770500 17.1977 89.5619 51.0362 109.673 -143.191 -324.635 -43.9561 -138.147 778.26 PRESSAVG: 48770500 -22.2823 -2.19297 100.432 -2.19297 10.1341 9.67345 100.432 9.67345 -41.3934 GPRESSAVG: 48770500 -21.8346 -0.145471 101.703 -2.48948 8.51964 10.9994 98.4335 10.3715 -41.7317 TIMING: 48770500 CPU: 53380.3, 0.00846786/step Wall: 53380.3, 0.00846786/step, 2.89201 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48770500 1835.5482 10407.6759 6884.6121 88.8473 -67883.8951 -566.2337 0.0000 0.0000 21712.3848 -27521.0605 306.8761 -49233.4453 -27349.8479 308.8641 208.9547 217.4222 310758.3864 -17.8472 -18.3489 PRESSURE: 48771000 -66.9951 17.8751 -131.551 17.8751 25.2739 -26.396 -131.551 -26.396 395.366 GPRESSURE: 48771000 -16.0994 -7.98694 -52.3307 48.9946 19.9262 -21.1701 -69.9911 -177.371 409.367 PRESSAVG: 48771000 -34.1859 -1.20031 49.8504 -1.20031 23.9918 -11.6932 49.8504 -11.6932 15.5934 GPRESSAVG: 48771000 -33.2866 -0.911965 51.357 -1.06518 25.4428 -12.5187 48.3567 -13.7348 15.2826 TIMING: 48771000 CPU: 53384.5, 0.0084182/step Wall: 53384.5, 0.0084182/step, 2.87388 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48771000 1864.5856 10249.0647 6841.3794 83.2167 -67914.9517 -664.7026 0.0000 0.0000 21907.7818 -27633.6260 309.6378 -49541.4079 -27458.0127 309.1334 117.8815 137.7313 310838.3079 1.7998 2.4796 LDB: ============= START OF LOAD BALANCING ============== 53387.4 LDB: ============== END OF LOAD BALANCING =============== 53387.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 53387.4 LDB: ============= START OF LOAD BALANCING ============== 53387.7 LDB: Largest compute 2942 load 0.043970 is 14.6% of average load 0.300338 LDB: Average compute 0.010253 is 3.4% of average load 0.300338 LDB: TIME 53387.7 LOAD: AVG 0.300338 MAX 0.333781 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53387.7 LOAD: AVG 0.300338 MAX 0.333781 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53387.7 LOAD: AVG 0.300338 MAX 0.316331 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53387.7 LDB: =============== DONE WITH MIGRATION ================ 53387.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48771500 -152.722 -243.764 327.604 -243.764 840.521 215.985 327.604 215.985 254.588 GPRESSURE: 48771500 -177.468 -229.331 321.113 -222.573 759.303 211.666 484.406 174.004 324.844 PRESSAVG: 48771500 -49.9426 -39.7757 -2.33913 -39.7757 14.569 -0.498845 -2.33913 -0.498845 33.6709 GPRESSAVG: 48771500 -51.8881 -40.6528 -3.78307 -40.6027 13.9025 -0.488771 -3.12328 -2.48828 32.8961 TIMING: 48771500 CPU: 53388.8, 0.0085066/step Wall: 53388.8, 0.0085066/step, 2.90288 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48771500 1853.0684 10285.7197 6860.4329 99.5051 -68068.0364 -378.3807 0.0000 0.0000 21979.9695 -27367.7216 310.6580 -49347.6911 -27199.1373 309.2076 314.1289 302.2261 311878.8430 -0.5676 -1.6965 PRESSURE: 48772000 194.556 205.389 -65.8726 205.389 -159.408 -164.451 -65.8726 -164.451 -368.598 GPRESSURE: 48772000 245.595 387.087 -63.5093 294.183 -80.2582 -100.686 -217.145 -198.06 -429.38 PRESSAVG: 48772000 41.5981 -18.6002 14.3185 -18.6002 -26.5816 -44.2489 14.3185 -44.2489 -3.61321 GPRESSAVG: 48772000 41.6068 -17.8341 15.2505 -17.8741 -24.8101 -44.9176 13.5589 -46.7705 -1.84758 TIMING: 48772000 CPU: 53393, 0.00839703/step Wall: 53393, 0.00839703/step, 2.86432 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48772000 1840.4923 10448.8236 6879.9983 88.5713 -67729.8630 -761.7112 0.0000 0.0000 21775.9638 -27457.7249 307.7747 -49233.6887 -27285.6080 310.0254 -111.1501 -88.0144 311026.2377 3.8011 4.9831 PRESSURE: 48772500 902.915 -236.308 -229.495 -236.308 -363.878 21.845 -229.495 21.845 -173.267 GPRESSURE: 48772500 784.408 -29.3229 -372.676 -179.626 -140.998 -10.4977 -203.441 67.4013 -282.899 PRESSAVG: 48772500 82.7883 6.7926 14.1189 6.7926 -102.505 5.40609 14.1189 5.40609 -6.1424 GPRESSAVG: 48772500 81.3272 7.89886 14.0041 4.89375 -101.581 4.66545 14.65 5.23155 -6.2631 TIMING: 48772500 CPU: 53397.2, 0.00844963/step Wall: 53397.2, 0.00844963/step, 2.88109 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48772500 1902.3203 10371.2697 6841.4404 82.1102 -67747.7573 -621.3820 0.0000 0.0000 21963.5263 -27208.4723 310.4256 -49171.9986 -27038.1014 310.0572 121.9234 120.1703 312474.3848 -8.6198 -8.8390 LDB: ============= START OF LOAD BALANCING ============== 53400.9 LDB: ============== END OF LOAD BALANCING =============== 53400.9 LDB: =============== DONE WITH MIGRATION ================ 53400.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53401.2 LDB: Largest compute 2942 load 0.047654 is 15.8% of average load 0.301524 LDB: Average compute 0.010246 is 3.4% of average load 0.301524 LDB: TIME 53401.2 LOAD: AVG 0.301524 MAX 0.321959 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53401.2 LOAD: AVG 0.301524 MAX 0.321959 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53401.2 LOAD: AVG 0.301524 MAX 0.318043 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53401.2 LDB: =============== DONE WITH MIGRATION ================ 53401.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48773000 311.406 59.1164 339.214 59.1164 -302.661 19.5453 339.214 19.5453 -284.408 GPRESSURE: 48773000 199.158 252.677 426.254 13.1487 -121.311 -155.483 334.38 -130.206 -265.849 PRESSAVG: 48773000 10.3741 38.4646 -14.6131 38.4646 1.13038 9.41523 -14.6131 9.41523 3.71101 GPRESSAVG: 48773000 9.84356 36.6636 -18.0929 37.5553 1.30374 7.54888 -15.39 6.40694 5.22682 TIMING: 48773000 CPU: 53401.4, 0.00841832/step Wall: 53401.4, 0.00841832/step, 2.86925 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48773000 1830.0540 10361.4319 6885.1670 92.1612 -67754.4460 -702.8989 0.0000 0.0000 22076.7940 -27211.7369 312.0265 -49288.5308 -27033.7120 310.8661 -91.8875 -62.6672 311161.5895 5.0718 5.4580 PRESSURE: 48773500 186.679 239.611 -31.562 239.611 -181.163 -112.663 -31.562 -112.663 305.883 GPRESSURE: 48773500 180.672 224.499 50.3772 115.909 -108.188 -149.946 83.226 -88.7238 262.852 PRESSAVG: 48773500 -61.9315 8.07241 12.6084 8.07241 3.88013 -44.4617 12.6084 -44.4617 4.24753 GPRESSAVG: 48773500 -59.9173 8.98506 15.2784 8.62156 3.44682 -43.1954 13.7401 -40.5955 5.26545 TIMING: 48773500 CPU: 53405.6, 0.00838641/step Wall: 53405.6, 0.00838641/step, 2.8572 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48773500 1873.9769 10439.7579 6852.3464 78.8333 -67706.3572 -597.4297 0.0000 0.0000 21824.2383 -27234.6340 308.4570 -49058.8724 -27054.2207 309.7628 103.7995 111.7787 311088.1759 -17.9346 -17.0683 PRESSURE: 48774000 -540.076 100.933 -177.891 100.933 -162.077 324.122 -177.891 324.122 -567.715 GPRESSURE: 48774000 -332.539 5.60168 -208.27 49.9393 -120.847 241.413 -78.2984 215.262 -722.988 PRESSAVG: 48774000 -35.2421 52.6672 -88.3528 52.6672 40.7863 -44.4385 -88.3528 -44.4385 -19.2669 GPRESSAVG: 48774000 -36.2473 52.1252 -87.9018 50.7954 42.3469 -41.8512 -90.7565 -44.356 -19.7288 TIMING: 48774000 CPU: 53409.8, 0.00841572/step Wall: 53409.8, 0.00841571/step, 2.86602 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48774000 1846.2346 10220.8556 6896.3203 82.3350 -67812.9351 -548.7201 0.0000 0.0000 21758.2098 -27557.7000 307.5237 -49315.9098 -27390.7775 309.2938 -423.2895 -392.1245 311490.6025 -4.5742 -4.5431 LDB: ============= START OF LOAD BALANCING ============== 53414.3 LDB: ============== END OF LOAD BALANCING =============== 53414.3 LDB: =============== DONE WITH MIGRATION ================ 53414.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53414.7 LDB: Largest compute 2942 load 0.044965 is 14.9% of average load 0.300830 LDB: Average compute 0.010215 is 3.4% of average load 0.300830 LDB: TIME 53414.7 LOAD: AVG 0.30083 MAX 0.321017 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53414.7 LOAD: AVG 0.30083 MAX 0.321017 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53414.7 LOAD: AVG 0.30083 MAX 0.316742 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53414.7 LDB: =============== DONE WITH MIGRATION ================ 53414.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48774500 -176.792 275.46 245.241 275.46 -354.625 -473.149 245.241 -473.149 -805.341 GPRESSURE: 48774500 -354.94 268.033 121.253 80.2422 -308.174 -427.714 26.2129 -404.8 -659.335 PRESSAVG: 48774500 -10.8728 12.8963 -25.1224 12.8963 -45.0982 -12.9736 -25.1224 -12.9736 -21.8747 GPRESSAVG: 48774500 -11.4865 13.5475 -25.9948 12.4853 -45.6515 -12.2158 -25.3227 -12.9113 -21.774 TIMING: 48774500 CPU: 53414, 0.00841212/step Wall: 53414, 0.00841212/step, 2.86363 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48774500 1884.2994 10379.3990 6807.7660 98.0343 -67795.7803 -673.8713 0.0000 0.0000 21871.6508 -27428.5020 309.1271 -49300.1528 -27253.9384 308.3879 -445.5860 -440.8163 311105.3906 -25.9486 -26.3040 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 125.248 168.07 -7.30008 168.07 104.492 275.943 -7.30008 275.943 295.012 GPRESSURE: 48775000 45.4964 49.2449 101.264 253.026 202.26 190.952 61.4041 411.892 315.638 PRESSAVG: 48775000 22.7726 15.5587 -36.7637 15.5587 -19.7836 -46.0104 -36.7637 -46.0104 1.71032 GPRESSAVG: 48775000 25.1839 16.1221 -36.5645 13.0063 -18.6293 -46.7709 -36.4689 -44.0235 1.72733 TIMING: 48775000 CPU: 53418.2, 0.0084145/step Wall: 53418.2, 0.0084145/step, 2.86327 hours remaining, 3881.757812 MB of memory 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 1918.1529 10399.8047 6806.3581 98.1487 -67982.6011 -406.6100 0.0000 0.0000 21949.7748 -27216.9718 310.2313 -49166.7466 -27046.1764 309.6162 174.9174 187.7982 312128.1600 1.5664 2.7606 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48775000 PRESSURE: 48775500 -2.64827 59.8991 198.121 59.8991 449.464 -158.399 198.121 -158.399 376.001 GPRESSURE: 48775500 11.0023 -47.6258 272.542 -28.0528 506.189 -274.408 172.574 -13.6568 365.069 PRESSAVG: 48775500 15.8906 -44.8176 -29.0914 -44.8176 -48.7555 2.56493 -29.0914 2.56493 20.0188 GPRESSAVG: 48775500 17.7484 -44.8194 -26.9633 -45.5312 -50.0616 2.79405 -30.3794 2.52405 19.6808 TIMING: 48775500 CPU: 53422.5, 0.00842841/step Wall: 53422.5, 0.00842841/step, 2.86683 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48775500 1891.8075 10513.5156 6817.5684 89.3753 -67773.8190 -556.8057 0.0000 0.0000 21710.4616 -27307.8963 306.8489 -49018.3579 -27143.1987 310.0870 274.2723 294.0867 312555.4881 -4.2820 -4.2108 LDB: ============= START OF LOAD BALANCING ============== 53427.8 LDB: ============== END OF LOAD BALANCING =============== 53427.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 53427.8 LDB: ============= START OF LOAD BALANCING ============== 53428.1 LDB: Largest compute 1194 load 0.042951 is 14.3% of average load 0.300756 LDB: Average compute 0.010229 is 3.4% of average load 0.300756 LDB: TIME 53428.1 LOAD: AVG 0.300756 MAX 0.318601 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53428.1 LOAD: AVG 0.300756 MAX 0.318601 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53428.1 LOAD: AVG 0.300756 MAX 0.317155 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53428.1 LDB: =============== DONE WITH MIGRATION ================ 53428.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48776000 23.3437 0.926151 -144.387 0.926151 -605.758 -192.411 -144.387 -192.411 125.694 GPRESSURE: 48776000 109.762 -98.1997 84.2964 -78.0554 -545.048 -219.118 -197.176 -69.1975 33.4638 PRESSAVG: 48776000 25.6412 20.7831 -51.8787 20.7831 -32.1524 -29.913 -51.8787 -29.913 14.659 GPRESSAVG: 48776000 26.7787 19.3249 -52.4922 21.5165 -32.365 -29.8595 -52.4398 -30.3306 12.5144 TIMING: 48776000 CPU: 53426.7, 0.00842956/step Wall: 53426.7, 0.00842956/step, 2.86605 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48776000 1878.4688 10357.4479 6858.7555 89.8784 -67744.0847 -702.4087 0.0000 0.0000 21633.3760 -27628.5668 305.7594 -49261.9428 -27463.6070 308.6295 -152.2402 -133.9407 311125.8136 2.7159 2.3093 PRESSURE: 48776500 -457.027 6.66486 165.152 6.66486 101.052 -303.362 165.152 -303.362 -403.599 GPRESSURE: 48776500 -339.235 108.42 210.123 -118.179 229.039 -191.654 236.815 -268.341 -609.266 PRESSAVG: 48776500 27.0605 61.465 6.82841 61.465 -23.3664 -47.0452 6.82841 -47.0452 27.9828 GPRESSAVG: 48776500 27.7616 60.7263 7.64151 60.7579 -23.1673 -46.9334 5.89507 -48.8076 27.6325 TIMING: 48776500 CPU: 53430.9, 0.00840621/step Wall: 53430.9, 0.00840621/step, 2.85694 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48776500 1860.5091 10301.9083 6809.7405 77.4204 -67633.7825 -744.6595 0.0000 0.0000 21701.8097 -27627.0539 306.7266 -49328.8637 -27449.7983 308.7311 -253.1914 -239.8205 311592.0052 10.5590 10.7423 PRESSURE: 48777000 384.15 338.114 -70.7744 338.114 -16.2519 76.7877 -70.7744 76.7877 -425.859 GPRESSURE: 48777000 223.735 381.987 -48.3217 261.127 64.1021 207.211 -100.554 -11.0591 -329.477 PRESSAVG: 48777000 9.76044 66.0752 70.9086 66.0752 -46.8527 -17.9529 70.9086 -17.9529 -3.88403 GPRESSAVG: 48777000 11.1022 65.8563 70.4787 65.8565 -46.2062 -16.6871 71.7926 -16.9433 -3.58093 TIMING: 48777000 CPU: 53435.1, 0.00839983/step Wall: 53435.1, 0.00839983/step, 2.85361 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48777000 1894.2030 10375.1884 6819.0001 89.6466 -67818.9354 -580.4231 0.0000 0.0000 21633.2756 -27588.0448 305.7580 -49221.3203 -27418.7689 308.0066 -19.3204 -13.8799 309216.1241 -13.6588 -12.8950 PRESSURE: 48777500 -431.441 229.479 199.187 229.479 541.815 151.632 199.187 151.632 272.052 GPRESSURE: 48777500 -298.858 184.35 350.837 377.518 400.552 177.101 204.965 89.3274 325.079 PRESSAVG: 48777500 30.4061 -9.23068 58.3528 -9.23068 -12.1614 -5.43016 58.3528 -5.43016 23.6839 GPRESSAVG: 48777500 30.3993 -7.43468 59.3214 -7.36497 -11.7492 -5.35665 56.457 -6.9396 20.7731 TIMING: 48777500 CPU: 53439.3, 0.0084214/step Wall: 53439.3, 0.0084214/step, 2.85977 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48777500 1851.1634 10409.0439 6855.5257 88.3068 -67725.8086 -526.5553 0.0000 0.0000 21980.8363 -27067.4877 310.6703 -49048.3240 -26894.9621 310.0283 127.4755 142.2573 310944.2132 13.9762 13.1411 LDB: ============= START OF LOAD BALANCING ============== 53441.3 LDB: ============== END OF LOAD BALANCING =============== 53441.3 LDB: =============== DONE WITH MIGRATION ================ 53441.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53441.6 LDB: Largest compute 145 load 0.043373 is 14.4% of average load 0.300682 LDB: Average compute 0.010255 is 3.4% of average load 0.300682 LDB: TIME 53441.6 LOAD: AVG 0.300682 MAX 0.323523 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53441.6 LOAD: AVG 0.300682 MAX 0.323523 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53441.6 LOAD: AVG 0.300682 MAX 0.317079 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53441.6 LDB: =============== DONE WITH MIGRATION ================ 53441.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48778000 36.7213 13.9988 -352.124 13.9988 46.9383 44.5205 -352.124 44.5205 -48.5248 GPRESSURE: 48778000 40.347 131.645 -353.513 -35.7889 69.3698 226.217 -418.847 -102.501 -27.2231 PRESSAVG: 48778000 21.156 21.8639 64.3997 21.8639 -35.964 30.708 64.3997 30.708 -9.2903 GPRESSAVG: 48778000 18.4311 17.8831 64.1413 21.6747 -35.6438 27.6562 67.3496 32.3636 -9.01135 TIMING: 48778000 CPU: 53443.5, 0.00842301/step Wall: 53443.5, 0.00842301/step, 2.85914 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48778000 1871.0121 10430.1370 6877.8868 79.2184 -67791.0110 -507.5787 0.0000 0.0000 22027.3205 -27013.0149 311.3273 -49040.3354 -26842.2197 310.9638 11.7116 27.4979 312226.4762 -8.0328 -8.7413 PRESSURE: 48778500 415.003 69.3797 265.889 69.3797 -219.373 -321.363 265.889 -321.363 369.735 GPRESSURE: 48778500 407.294 -106.838 257.68 -71.6911 -111.607 -156.633 -1.00889 -185.296 317.851 PRESSAVG: 48778500 -4.42435 17.7807 55.0583 17.7807 -50.7453 -29.9524 55.0583 -29.9524 10.3553 GPRESSAVG: 48778500 -2.88749 19.3942 55.4339 18.9349 -50.4423 -27.7607 55.4978 -33.185 10.1346 TIMING: 48778500 CPU: 53447.7, 0.00839766/step Wall: 53447.7, 0.00839766/step, 2.84937 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48778500 1843.8043 10452.3020 6889.0060 93.4839 -67943.8217 -331.4503 0.0000 0.0000 21933.6760 -27062.9998 310.0037 -48996.6758 -26901.5995 310.2305 188.4550 204.5125 311888.3709 -14.9381 -14.3984 PRESSURE: 48779000 8.23123 -333.987 -93.8707 -333.987 -381.209 -24.9163 -93.8707 -24.9163 -146.72 GPRESSURE: 48779000 30.2406 -179.579 97.1337 -534.15 -368.027 -38.0922 24.466 -73.6228 -86.8961 PRESSAVG: 48779000 -15.2888 22.7691 39.3653 22.7691 -18.5795 -10.9442 39.3653 -10.9442 6.27628 GPRESSAVG: 48779000 -16.0567 22.2238 39.5653 21.9038 -19.596 -11.3418 40.2952 -8.05549 5.45265 TIMING: 48779000 CPU: 53451.9, 0.00841863/step Wall: 53451.9, 0.00841864/step, 2.85532 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48779000 1868.1565 10189.6386 6836.3296 83.3614 -67349.7571 -844.1095 0.0000 0.0000 21868.2459 -27348.1346 309.0790 -49216.3805 -27175.3923 309.7332 -173.2325 -141.5607 311107.4588 -9.1973 -10.0667 LDB: ============= START OF LOAD BALANCING ============== 53454.7 LDB: ============== END OF LOAD BALANCING =============== 53454.7 LDB: =============== DONE WITH MIGRATION ================ 53454.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53455 LDB: Largest compute 1194 load 0.042612 is 14.2% of average load 0.301125 LDB: Average compute 0.010252 is 3.4% of average load 0.301125 LDB: TIME 53455 LOAD: AVG 0.301125 MAX 0.322929 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53455.1 LOAD: AVG 0.301125 MAX 0.322929 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53455.1 LOAD: AVG 0.301125 MAX 0.31731 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53455.1 LDB: =============== DONE WITH MIGRATION ================ 53455.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48779500 -527.713 248.264 259.604 248.264 -57.5678 20.6703 259.604 20.6703 -80.3573 GPRESSURE: 48779500 -432.188 150.737 480.093 110.528 -7.87698 -45.1245 133.612 32.1895 -107.797 PRESSAVG: 48779500 9.2641 67.1448 -26.2572 67.1448 -10.9299 -16.3173 -26.2572 -16.3173 6.10539 GPRESSAVG: 48779500 9.27518 66.5968 -24.6881 68.807 -9.37511 -16.7781 -25.9403 -17.0333 5.539 TIMING: 48779500 CPU: 53456.1, 0.00842317/step Wall: 53456.1, 0.00842317/step, 2.85569 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48779500 1846.5216 10400.4422 6813.4784 74.9737 -67770.8017 -514.0076 0.0000 0.0000 21940.3620 -27209.0315 310.0982 -49149.3935 -27026.2337 309.6545 -221.8794 -182.6208 311950.8001 1.4799 1.8130 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 263.197 167.912 133.65 167.912 653.69 -518.073 133.65 -518.073 -229.866 GPRESSURE: 48780000 133.437 78.8955 14.7334 243.957 527.523 -395 23.6096 -634.655 7.81485 PRESSAVG: 48780000 -25.0957 50.0215 -9.9127 50.0215 3.8637 -60.7881 -9.9127 -60.7881 -10.0458 GPRESSAVG: 48780000 -27.2047 49.9554 -9.3344 48.1717 4.18306 -61.0314 -9.37832 -60.6394 -9.97572 TIMING: 48780000 CPU: 53460.3, 0.00845286/step Wall: 53460.3, 0.00845286/step, 2.86458 hours remaining, 3881.757812 MB of memory 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 1861.6100 10352.7592 6782.3912 79.4241 -68046.6094 -254.8992 0.0000 0.0000 21973.2294 -27252.0948 310.5628 -49225.3242 -27084.5028 309.7983 229.0069 222.9248 311361.8524 -10.4259 -10.9991 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48780000 PRESSURE: 48780500 387.87 -61.6686 -670.783 -61.6686 77.2603 34.7013 -670.783 34.7013 -147.167 GPRESSURE: 48780500 330.383 -49.5106 -585.873 42.5966 173.295 121.957 -624.496 19.7545 -171.786 PRESSAVG: 48780500 -14.5309 22.0386 -23.2383 22.0386 -28.8228 -78.5546 -23.2383 -78.5546 20.5571 GPRESSAVG: 48780500 -14.2085 21.4746 -22.2081 21.4662 -29.8709 -79.2772 -22.9658 -79.394 20.1434 TIMING: 48780500 CPU: 53464.6, 0.0084274/step Wall: 53464.6, 0.00842739/step, 2.85478 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48780500 1833.2896 10441.4182 6842.8376 77.2523 -67379.6180 -748.8679 0.0000 0.0000 21877.8328 -27055.8553 309.2145 -48933.6881 -26889.2469 311.2857 105.9878 110.6306 311346.9192 -7.5989 -7.9787 LDB: ============= START OF LOAD BALANCING ============== 53468.2 LDB: ============== END OF LOAD BALANCING =============== 53468.2 LDB: =============== DONE WITH MIGRATION ================ 53468.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53468.5 LDB: Largest compute 145 load 0.041464 is 13.8% of average load 0.299593 LDB: Average compute 0.010233 is 3.4% of average load 0.299593 LDB: TIME 53468.5 LOAD: AVG 0.299593 MAX 0.320889 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53468.5 LOAD: AVG 0.299593 MAX 0.320889 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53468.5 LOAD: AVG 0.299593 MAX 0.316063 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53468.5 LDB: =============== DONE WITH MIGRATION ================ 53468.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48781000 98.8539 278.536 -150.322 278.536 200.271 232.252 -150.322 232.252 61.6472 GPRESSURE: 48781000 144.337 256.588 -64.3528 23.4396 101.566 110.399 -109.895 18.0517 105.129 PRESSAVG: 48781000 78.2573 109.355 -37.6304 109.355 -86.1293 4.93667 -37.6304 4.93667 -22.7904 GPRESSAVG: 48781000 79.4789 107.996 -35.8502 107.306 -85.9476 4.57076 -40.2549 4.07118 -22.5392 TIMING: 48781000 CPU: 53468.8, 0.00839861/step Wall: 53468.8, 0.00839861/step, 2.84386 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48781000 1859.0899 10293.5496 6851.2444 85.0545 -67710.1739 -622.0435 0.0000 0.0000 21986.3382 -27256.9409 310.7480 -49243.2792 -27087.9390 309.7907 120.2574 117.0109 311376.2396 -10.2208 -9.6693 PRESSURE: 48781500 -504.949 55.8307 308.702 55.8307 -161.847 55.0302 308.702 55.0302 259.343 GPRESSURE: 48781500 -329.087 59.356 314.837 -146.39 -18.6093 -48.9575 193.88 69.0506 25.8209 PRESSAVG: 48781500 33.2433 -2.22878 -49.6098 -2.22878 -5.8119 24.8911 -49.6098 24.8911 -13.144 GPRESSAVG: 48781500 33.6636 -0.422491 -51.4738 -0.825675 -5.14544 25.4258 -50.7722 24.6083 -11.2582 TIMING: 48781500 CPU: 53473, 0.00843861/step Wall: 53473, 0.00843861/step, 2.85624 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48781500 1859.8362 10264.1215 6869.9800 85.2685 -67619.1632 -708.3754 0.0000 0.0000 21838.4718 -27409.8607 308.6581 -49248.3325 -27231.4052 310.2417 -135.8176 -107.2919 310619.5181 4.7625 5.7533 PRESSURE: 48782000 -193.193 -99.2962 60.6821 -99.2962 2.742 155.982 60.6821 155.982 -389.473 GPRESSURE: 48782000 -122.335 38.2143 25.5146 -25.8984 -102.956 319.324 108.333 165.956 -407.189 PRESSAVG: 48782000 6.83307 -79.1318 -69.2431 -79.1318 -49.4348 1.39318 -69.2431 1.39318 10.9087 GPRESSAVG: 48782000 5.58932 -81.4579 -68.7978 -79.1273 -50.9034 -0.348833 -66.9031 2.13296 10.8287 TIMING: 48782000 CPU: 53477.2, 0.00840925/step Wall: 53477.2, 0.00840925/step, 2.84513 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48782000 1829.7261 10330.1044 6822.2807 78.0319 -67636.2714 -709.0664 0.0000 0.0000 21714.3949 -27570.8000 306.9045 -49285.1949 -27395.9821 308.0666 -193.3080 -210.8266 311108.6245 -10.5643 -11.4951 LDB: ============= START OF LOAD BALANCING ============== 53481.7 LDB: ============== END OF LOAD BALANCING =============== 53481.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 53481.7 LDB: ============= START OF LOAD BALANCING ============== 53482 LDB: Largest compute 87 load 0.045107 is 15.0% of average load 0.301631 LDB: Average compute 0.010272 is 3.4% of average load 0.301631 LDB: TIME 53482 LOAD: AVG 0.301631 MAX 0.322896 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53482 LOAD: AVG 0.301631 MAX 0.322896 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53482 LOAD: AVG 0.301631 MAX 0.317924 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53482 LDB: =============== DONE WITH MIGRATION ================ 53482 Info: useSync: 1 useProxySync: 0 PRESSURE: 48782500 138.739 161.983 171.92 161.983 -1.04766 -49.8221 171.92 -49.8221 317.67 GPRESSURE: 48782500 177.957 178.771 -7.18053 45.6447 38.0369 41.4003 111.37 -92.9493 326.802 PRESSAVG: 48782500 6.0538 -8.63984 -44.399 -8.63984 -2.67003 26.0176 -44.399 26.0176 13.5334 GPRESSAVG: 48782500 3.70135 -6.59242 -44.9279 -10.7842 -3.56755 24.3943 -45.3145 27.8466 13.9501 TIMING: 48782500 CPU: 53481.4, 0.00844995/step Wall: 53481.4, 0.00844995/step, 2.85773 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48782500 1918.3324 10344.0280 6851.3366 83.7306 -67861.0306 -588.6806 0.0000 0.0000 21879.3613 -27372.9223 309.2361 -49252.2835 -27202.3624 308.5453 151.7870 180.9319 311113.2849 5.6391 4.6946 PRESSURE: 48783000 -258.757 46.914 26.1811 46.914 332.067 394.331 26.1811 394.331 242.826 GPRESSURE: 48783000 -237.499 64.0003 140.056 63.8931 386.29 214.108 -102.442 401.014 218.727 PRESSAVG: 48783000 -19.8524 47.8431 -32.1377 47.8431 48.4738 11.9448 -32.1377 11.9448 9.81867 GPRESSAVG: 48783000 -18.8425 45.439 -31.3606 50.3471 47.6185 12.4335 -30.1891 12.0105 8.59649 TIMING: 48783000 CPU: 53485.6, 0.00840207/step Wall: 53485.6, 0.00840207/step, 2.84037 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48783000 1908.3110 10270.6467 6858.4277 96.2925 -67990.4090 -397.0204 0.0000 0.0000 21978.1355 -27275.6160 310.6321 -49253.7515 -27110.9958 309.7661 105.3787 122.5060 310757.0859 12.8134 12.4575 PRESSURE: 48783500 43.768 -203.046 143.831 -203.046 -57.3468 -70.1445 143.831 -70.1445 232.157 GPRESSURE: 48783500 163.514 -177.201 -66.9329 -190.024 -142.34 -96.8545 182.791 -101.415 302.061 PRESSAVG: 48783500 -24.7285 -37.0108 -16.6469 -37.0108 5.84327 6.83523 -16.6469 6.83523 22.3934 GPRESSAVG: 48783500 -23.499 -37.237 -15.1189 -37.2781 6.58218 5.41186 -17.7403 7.4231 23.013 TIMING: 48783500 CPU: 53489.8, 0.0084477/step Wall: 53489.8, 0.0084477/step, 2.85462 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48783500 1823.3372 10141.2256 6883.4974 80.3708 -67772.3798 -500.9297 0.0000 0.0000 21891.3798 -27453.4987 309.4059 -49344.8786 -27279.4032 308.7931 72.8593 107.7450 311718.2980 1.1694 2.0321 LDB: ============= START OF LOAD BALANCING ============== 53495.2 LDB: ============== END OF LOAD BALANCING =============== 53495.2 LDB: =============== DONE WITH MIGRATION ================ 53495.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53495.5 LDB: Largest compute 130 load 0.045459 is 15.1% of average load 0.300756 LDB: Average compute 0.010251 is 3.4% of average load 0.300756 LDB: TIME 53495.5 LOAD: AVG 0.300756 MAX 0.324022 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53495.5 LOAD: AVG 0.300756 MAX 0.324022 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53495.5 LOAD: AVG 0.300756 MAX 0.316962 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53495.5 LDB: =============== DONE WITH MIGRATION ================ 53495.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48784000 116.396 -157.764 -269.807 -157.764 -607.066 -30.1052 -269.807 -30.1052 64.7536 GPRESSURE: 48784000 48.0799 -23.1537 -211.866 -117.005 -560.797 -174.339 -458.765 11.3176 135.484 PRESSAVG: 48784000 40.51 43.4529 16.8449 43.4529 22.4596 -22.2023 16.8449 -22.2023 -6.92958 GPRESSAVG: 48784000 38.3269 44.295 16.1494 46.7482 25.0805 -22.3179 15.8757 -21.5045 -7.02496 TIMING: 48784000 CPU: 53494, 0.00843303/step Wall: 53494, 0.00843303/step, 2.84849 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48784000 1816.7113 10408.4448 6818.3500 82.5501 -67734.1427 -587.9329 0.0000 0.0000 22145.2911 -27050.7283 312.9946 -49196.0194 -26885.1388 309.1913 -141.9721 -125.7444 311769.5804 18.6800 18.7941 PRESSURE: 48784500 -283.771 87.932 29.2239 87.932 -343.555 12.8285 29.2239 12.8285 -460.747 GPRESSURE: 48784500 -264.125 88.5728 48.5319 81.4314 -397.52 26.9633 99.9734 77.1287 -380.927 PRESSAVG: 48784500 -11.2441 28.6154 65.7679 28.6154 41.5766 0.284659 65.7679 0.284659 4.63625 GPRESSAVG: 48784500 -11.0812 27.4123 63.7009 29.1767 40.5614 2.153 68.7275 -0.0520494 5.19585 TIMING: 48784500 CPU: 53498.2, 0.00838112/step Wall: 53498.2, 0.00838112/step, 2.82979 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48784500 1904.8115 10551.6533 6803.1036 86.4030 -67742.8262 -487.9238 0.0000 0.0000 22178.2775 -26706.5011 313.4609 -48884.7786 -26539.6710 311.9446 -362.6912 -347.5238 311426.1048 11.6562 11.5587 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: 48785000 -376.885 590.836 76.7981 590.836 -397.682 296.688 76.7981 296.688 -615.853 GPRESSURE: 48785000 -444.781 536.081 -107.299 523.276 -436.422 232.982 139.065 236.866 -493.445 PRESSAVG: 48785000 -64.5715 94.0942 54.456 94.0942 31.1634 -45.581 54.456 -45.581 -6.46248 GPRESSAVG: 48785000 -65.5094 96.2401 55.2746 93.5794 30.4268 -45.2795 55.7757 -46.5261 -7.03377 TIMING: 48785000 CPU: 53502.5, 0.00845401/step Wall: 53502.5, 0.00845401/step, 2.85323 hours remaining, 3881.757812 MB of memory 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 1874.3054 10383.7558 6848.6577 70.6277 -67476.5639 -754.7890 0.0000 0.0000 22133.2176 -26920.7887 312.8240 -49054.0063 -26742.5701 312.2340 -463.4736 -458.2159 311092.0949 -13.2902 -14.0388 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48785000 PRESSURE: 48785500 641.441 -141.716 222.389 -141.716 329.557 -389.811 222.389 -389.811 159.181 GPRESSURE: 48785500 724.442 -134.185 116.998 -344.67 309.338 -441.268 292.588 -393.244 104.246 PRESSAVG: 48785500 -20.4457 59.7778 -11.0099 59.7778 4.64708 -29.2951 -11.0099 -29.2951 -15.1371 GPRESSAVG: 48785500 -20.2665 59.4035 -10.4953 60.7674 5.02542 -28.5592 -12.3986 -28.7545 -13.6557 TIMING: 48785500 CPU: 53506.7, 0.00842851/step Wall: 53506.7, 0.00842851/step, 2.84345 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48785500 1909.1184 10306.5849 6865.3748 78.2319 -67591.0674 -538.5223 0.0000 0.0000 22124.4483 -26845.8315 312.7000 -48970.2798 -26672.2716 312.6802 376.7261 379.3423 311487.5663 -10.3119 -9.6323 LDB: ============= START OF LOAD BALANCING ============== 53508.6 LDB: ============== END OF LOAD BALANCING =============== 53508.6 LDB: =============== DONE WITH MIGRATION ================ 53508.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53509 LDB: Largest compute 130 load 0.040703 is 13.6% of average load 0.299987 LDB: Average compute 0.010233 is 3.4% of average load 0.299987 LDB: TIME 53509 LOAD: AVG 0.299987 MAX 0.321026 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53509 LOAD: AVG 0.299987 MAX 0.321026 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53509 LOAD: AVG 0.299987 MAX 0.316058 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53509 LDB: =============== DONE WITH MIGRATION ================ 53509 Info: useSync: 1 useProxySync: 0 PRESSURE: 48786000 90.5103 202.962 86.8096 202.962 190.411 390.216 86.8096 390.216 204.493 GPRESSURE: 48786000 48.8063 127.138 210.745 76.1133 252.832 205.607 78.3376 457.229 225.81 PRESSAVG: 48786000 -11.3877 5.93642 49.7678 5.93642 -8.0657 17.7958 49.7678 17.7958 10.6016 GPRESSAVG: 48786000 -14.4836 5.4405 49.148 6.51704 -7.03464 17.76 51.1312 17.6545 9.8827 TIMING: 48786000 CPU: 53510.9, 0.00843725/step Wall: 53510.9, 0.00843725/step, 2.84523 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48786000 1847.0304 10404.6246 6845.8583 68.2783 -67786.7562 -528.9643 0.0000 0.0000 21945.6747 -27204.2542 310.1733 -49149.9288 -27032.7946 310.4917 161.8048 175.8163 312577.4103 -2.9506 -3.8785 PRESSURE: 48786500 585.33 309.174 99.2485 309.174 504.924 320.206 99.2485 320.206 -6.08497 GPRESSURE: 48786500 587.147 279.916 -47.2948 102.05 405.67 193.423 261.594 346.874 186.289 PRESSAVG: 48786500 16.7932 58.4742 -13.1677 58.4742 2.62791 53.6468 -13.1677 53.6468 -36.4755 GPRESSAVG: 48786500 17.2154 61.0184 -11.9587 58.7948 1.23144 55.2122 -13.5279 50.268 -35.6623 TIMING: 48786500 CPU: 53515.1, 0.00847162/step Wall: 53515.1, 0.00847162/step, 2.85564 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48786500 1831.9082 10234.5685 6842.6075 78.4210 -67992.2275 -419.1250 0.0000 0.0000 22072.4667 -27351.3806 311.9654 -49423.8473 -27174.7732 309.3960 361.3899 393.0353 311262.3181 -5.6848 -5.7385 PRESSURE: 48787000 -312.04 15.7178 -112.376 15.7178 51.1067 -100.048 -112.376 -100.048 -538.867 GPRESSURE: 48787000 -346.957 15.4682 -193.24 2.66803 10.4301 -80.9418 -110.759 -44.1591 -384.785 PRESSAVG: 48787000 33.7116 58.5228 64.2852 58.5228 -73.9852 12.7435 64.2852 12.7435 6.99483 GPRESSAVG: 48787000 34.4688 59.2617 66.1025 57.8711 -74.2194 13.4387 64.0205 13.4944 5.22033 TIMING: 48787000 CPU: 53519.4, 0.0084647/step Wall: 53519.4, 0.0084647/step, 2.85213 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48787000 1830.2764 10437.5938 6869.3235 67.3679 -67867.7509 -459.9762 0.0000 0.0000 21753.0755 -27370.0899 307.4512 -49123.1654 -27202.4890 309.6917 -266.6003 -240.4374 311933.4792 -11.0929 -11.5101 LDB: ============= START OF LOAD BALANCING ============== 53522.2 LDB: ============== END OF LOAD BALANCING =============== 53522.2 LDB: =============== DONE WITH MIGRATION ================ 53522.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53522.5 LDB: Largest compute 130 load 0.044532 is 14.8% of average load 0.300861 LDB: Average compute 0.010280 is 3.4% of average load 0.300861 LDB: TIME 53522.5 LOAD: AVG 0.300861 MAX 0.327966 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53522.5 LOAD: AVG 0.300861 MAX 0.327966 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53522.5 LOAD: AVG 0.300861 MAX 0.316823 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53522.5 LDB: =============== DONE WITH MIGRATION ================ 53522.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48787500 -214.702 317.406 32.2509 317.406 16.3099 -28.2479 32.2509 -28.2479 -290.371 GPRESSURE: 48787500 -156.833 359.662 -75.8676 -35.2739 104.076 -21.3917 133.17 51.0402 -348.848 PRESSAVG: 48787500 20.2337 49.1758 62.3186 49.1758 -17.6331 30.1137 62.3186 30.1137 16.8715 GPRESSAVG: 48787500 19.2285 50.4585 61.1951 48.5904 -17.2763 30.6822 62.3019 29.7119 17.2198 TIMING: 48787500 CPU: 53523.6, 0.0084313/step Wall: 53523.6, 0.0084313/step, 2.83971 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48787500 1881.7400 10313.3120 6847.3933 87.0115 -67498.6548 -655.4800 0.0000 0.0000 21746.0759 -27278.6022 307.3523 -49024.6781 -27104.4493 311.2980 -162.9210 -133.8683 311514.2554 6.4907 6.3907 PRESSURE: 48788000 589.084 264.016 -122.217 264.016 905.949 163.246 -122.217 163.246 516.088 GPRESSURE: 48788000 459.554 1.55688 -56.2818 77.8673 929.264 108.854 87.0104 303.62 636.598 PRESSAVG: 48788000 6.33163 63.9813 66.5097 63.9813 -2.18487 63.3483 66.5097 63.3483 -33.6098 GPRESSAVG: 48788000 6.98558 62.3558 66.625 64.2693 -3.48772 64.7911 63.7604 62.2008 -32.7375 TIMING: 48788000 CPU: 53527.8, 0.00841029/step Wall: 53527.8, 0.00841029/step, 2.83147 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48788000 1838.9624 10399.8044 6819.5384 73.5047 -67921.0253 -228.7231 0.0000 0.0000 21835.0951 -27182.8434 308.6104 -49017.9385 -27015.8444 309.9249 670.3735 675.1386 311200.4860 -9.8210 -9.7465 PRESSURE: 48788500 202.241 -14.5197 82.7642 -14.5197 -98.1686 146.625 82.7642 146.625 -992.637 GPRESSURE: 48788500 245.797 90.0436 23.5341 28.3985 -168.115 219.751 233.428 134.222 -854.734 PRESSAVG: 48788500 -33.2238 21.4635 -37.0291 21.4635 -31.3121 58.8467 -37.0291 58.8467 -6.0581 GPRESSAVG: 48788500 -32.353 18.5811 -34.8917 21.5689 -30.2491 57.9683 -37.1944 59.3722 -5.43151 TIMING: 48788500 CPU: 53532, 0.00838692/step Wall: 53532, 0.00838692/step, 2.82243 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48788500 1913.6025 10277.7884 6818.6089 74.5971 -67949.6766 -568.7398 0.0000 0.0000 21854.5839 -27579.2356 308.8859 -49433.8195 -27411.2908 309.6000 -296.1884 -259.0177 311831.2580 -23.5313 -22.6779 LDB: ============= START OF LOAD BALANCING ============== 53535.6 LDB: ============== END OF LOAD BALANCING =============== 53535.6 LDB: =============== DONE WITH MIGRATION ================ 53535.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53536 LDB: Largest compute 130 load 0.043067 is 14.3% of average load 0.301162 LDB: Average compute 0.010261 is 3.4% of average load 0.301162 LDB: TIME 53536 LOAD: AVG 0.301162 MAX 0.325078 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53536 LOAD: AVG 0.301162 MAX 0.325078 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53536 LOAD: AVG 0.301162 MAX 0.317396 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53536 LDB: =============== DONE WITH MIGRATION ================ 53536 Info: useSync: 1 useProxySync: 0 PRESSURE: 48789000 728.42 265.597 181.116 265.597 364.418 -76.1513 181.116 -76.1513 937.689 GPRESSURE: 48789000 584.186 300.067 6.16161 223.618 458.541 -255.21 73.8994 73.9327 1024.37 PRESSAVG: 48789000 -39.7408 57.6344 84.0244 57.6344 -10.3403 -43.0001 84.0244 -43.0001 14.0067 GPRESSAVG: 48789000 -38.4604 59.6803 82.5823 58.7474 -9.17534 -41.3916 85.7078 -42.8775 13.6276 TIMING: 48789000 CPU: 53536.2, 0.00845606/step Wall: 53536.2, 0.00845606/step, 2.84453 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48789000 1780.5099 10294.7638 6859.7502 87.9870 -68445.1295 -65.7876 0.0000 0.0000 22054.5023 -27433.4040 311.7115 -49487.9063 -27260.8752 308.0339 676.8424 689.0338 308882.2456 -12.0248 -11.3360 PRESSURE: 48789500 -1090 -88.6036 122.162 -88.6036 -6.2569 57.236 122.162 57.236 78.8373 GPRESSURE: 48789500 -1063.58 -85.6892 82.8183 -71.0168 26.5415 42.7369 88.835 12.5604 128.338 PRESSAVG: 48789500 -49.7169 78.2252 93.9875 78.2252 35.8478 -70.0352 93.9875 -70.0352 -21.9785 GPRESSAVG: 48789500 -49.0673 77.8047 93.3343 78.8333 35.0463 -69.9977 92.7152 -70.5232 -21.5136 TIMING: 48789500 CPU: 53540.4, 0.00848334/step Wall: 53540.4, 0.00848334/step, 2.85252 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48789500 1836.2256 10296.7008 6830.9247 85.7931 -67718.6407 -650.4086 0.0000 0.0000 21735.3977 -27584.0073 307.2013 -49319.4050 -27401.1950 308.7175 -339.1391 -302.9013 310520.1450 -11.9492 -11.8449 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 -510.699 -266.864 -82.1847 -266.864 -268.137 361.838 -82.1847 361.838 717.047 GPRESSURE: 48790000 -404.547 -258.693 -95.5823 -98.0677 -225.069 271.179 -82.0541 326.301 645.827 PRESSAVG: 48790000 -63.5033 56.2928 -54.024 56.2928 79.1152 25.7939 -54.024 25.7939 29.2652 GPRESSAVG: 48790000 -62.8263 57.5383 -55.341 55.8227 79.2749 26.1855 -52.884 23.7785 25.4967 TIMING: 48790000 CPU: 53544.7, 0.00855194/step Wall: 53544.7, 0.00855194/step, 2.8744 hours remaining, 3881.757812 MB of memory 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 1837.7359 10188.7189 6824.6974 82.7410 -67819.3727 -482.4229 0.0000 0.0000 21937.8185 -27430.0839 310.0623 -49367.9024 -27264.3678 308.8599 -20.5966 5.4039 310501.3468 14.9590 13.9818 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48790000 LDB: ============= START OF LOAD BALANCING ============== 53549.2 LDB: ============== END OF LOAD BALANCING =============== 53549.2 LDB: =============== DONE WITH MIGRATION ================ 53549.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53549.6 LDB: Largest compute 130 load 0.041950 is 14.0% of average load 0.300082 LDB: Average compute 0.010237 is 3.4% of average load 0.300082 LDB: TIME 53549.6 LOAD: AVG 0.300082 MAX 0.325273 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53549.6 LOAD: AVG 0.300082 MAX 0.325273 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53549.6 LOAD: AVG 0.300082 MAX 0.316209 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53549.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 53549.6 PRESSURE: 48790500 -633.347 273.671 124.289 273.671 -536.53 206.115 124.289 206.115 -494.744 GPRESSURE: 48790500 -590.277 243.047 30.9001 117.819 -600.52 264.304 87.8227 74.6299 -407.998 PRESSAVG: 48790500 -64.9884 22.6473 -13.0332 22.6473 63.8639 -11.6868 -13.0332 -11.6868 -17.609 GPRESSAVG: 48790500 -64.8811 23.1218 -11.7035 22.7614 64.7948 -12.3479 -14.1628 -10.7588 -16.0142 TIMING: 48790500 CPU: 53549, 0.00847859/step Wall: 53549, 0.00847859/step, 2.84857 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48790500 1884.9979 10305.9870 6835.5802 83.0480 -67999.6478 -495.1873 0.0000 0.0000 21934.4713 -27450.7506 310.0150 -49385.2219 -27279.7973 308.6649 -554.8739 -532.9315 311405.6717 -6.2445 -5.3668 PRESSURE: 48791000 61.8152 134.436 -92.6628 134.436 -479.945 70.0108 -92.6628 70.0108 -92.9237 GPRESSURE: 48791000 71.2075 86.1146 -100.118 33.9706 -400.714 120.165 -41.8258 14.7906 -175.657 PRESSAVG: 48791000 -16.2042 49.4 -12.8892 49.4 24.3927 -44.6638 -12.8892 -44.6638 24.7443 GPRESSAVG: 48791000 -16.4945 49.56 -13.7725 48.8504 23.6707 -42.7313 -14.1995 -44.4318 24.9543 TIMING: 48791000 CPU: 53553.2, 0.00839598/step Wall: 53553.2, 0.00839598/step, 2.81965 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48791000 1879.7490 10225.3290 6864.3264 85.9560 -68029.8626 -336.8632 0.0000 0.0000 21846.7989 -27464.5665 308.7758 -49311.3654 -27290.5221 308.8879 -170.3511 -168.3875 311208.2720 10.9776 10.7102 PRESSURE: 48791500 296.849 -54.8797 -217.073 -54.8797 -34.6554 -295.154 -217.073 -295.154 92.0373 GPRESSURE: 48791500 352.351 125.462 -113.961 18.3781 -256.098 -227.333 -49.4927 -325.258 343.528 PRESSAVG: 48791500 5.01561 35.8648 -19.4809 35.8648 -12.468 -6.77631 -19.4809 -6.77631 4.35915 GPRESSAVG: 48791500 3.26052 36.6169 -16.4616 36.0637 -12.478 -6.47987 -19.8943 -8.78458 5.5547 TIMING: 48791500 CPU: 53557.3, 0.00837638/step Wall: 53557.3, 0.00837638/step, 2.8119 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48791500 1867.9929 10265.9038 6825.1786 82.7145 -67874.4141 -384.4102 0.0000 0.0000 22073.3042 -27143.7303 311.9772 -49217.0345 -26979.8702 309.7802 118.0770 146.5938 310253.6670 -1.0311 -1.2209 LDB: ============= START OF LOAD BALANCING ============== 53562.7 LDB: ============== END OF LOAD BALANCING =============== 53562.7 LDB: =============== DONE WITH MIGRATION ================ 53562.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53563 LDB: Largest compute 130 load 0.042559 is 14.2% of average load 0.300753 LDB: Average compute 0.010234 is 3.4% of average load 0.300753 LDB: TIME 53563 LOAD: AVG 0.300753 MAX 0.323274 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53563 LOAD: AVG 0.300753 MAX 0.323274 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53563 LOAD: AVG 0.300753 MAX 0.316414 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53563 LDB: =============== DONE WITH MIGRATION ================ 53563 Info: useSync: 1 useProxySync: 0 PRESSURE: 48792000 129.865 -140.455 -283.383 -140.455 -121.942 89.815 -283.383 89.815 -95.2047 GPRESSURE: 48792000 174.976 -186.58 -206.443 14.802 153.422 -142.391 269.633 217.827 -317.292 PRESSAVG: 48792000 -49.5208 61.2108 -11.8625 61.2108 62.4463 10.7332 -11.8625 10.7332 22.8729 GPRESSAVG: 48792000 -47.5487 61.2398 -12.7324 61.3309 60.3625 9.58493 -12.459 11.1131 21.4441 TIMING: 48792000 CPU: 53561.6, 0.00840536/step Wall: 53561.6, 0.00840536/step, 2.82046 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48792000 1965.4731 10313.1906 6840.2962 86.1090 -67977.8417 -244.4085 0.0000 0.0000 22009.9114 -27007.2698 311.0812 -49017.1813 -26824.4294 310.8595 -29.0938 3.7020 311428.0482 11.9328 11.4193 PRESSURE: 48792500 998.186 265.882 -157.791 265.882 625.268 -11.2537 -157.791 -11.2537 213.288 GPRESSURE: 48792500 1060.48 129.692 -159.066 247.492 650.091 49.7681 79.4843 -22.3862 148.51 PRESSAVG: 48792500 4.01466 113.158 -20.3452 113.158 -39.589 -46.5892 -20.3452 -46.5892 0.386474 GPRESSAVG: 48792500 1.79021 112.308 -19.8772 112.2 -39.7815 -45.2729 -22.464 -46.2695 1.70597 TIMING: 48792500 CPU: 53565.7, 0.00837179/step Wall: 53565.7, 0.00837179/step, 2.80804 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48792500 1837.0821 10418.3537 6854.7960 68.1395 -67824.5686 -459.5328 0.0000 0.0000 21908.2550 -27197.4752 309.6444 -49105.7302 -27025.6168 310.7258 612.2475 619.6942 312362.7514 -11.7293 -12.0951 PRESSURE: 48793000 -119.603 -66.1886 114.655 -66.1886 -385.832 -49.675 114.655 -49.675 768.761 GPRESSURE: 48793000 -101.402 -94.6702 337.943 -180.041 -206.043 -162.511 47.0807 -39.3951 660.125 PRESSAVG: 48793000 -8.90638 13.3415 -64.9757 13.3415 -5.37479 -40.3902 -64.9757 -40.3902 11.7549 GPRESSAVG: 48793000 -8.56518 11.6387 -66.4534 13.9468 -7.45291 -41.1157 -63.0815 -37.4346 11.0768 TIMING: 48793000 CPU: 53569.9, 0.00840856/step Wall: 53569.9, 0.00840856/step, 2.8192 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48793000 1872.3176 10377.3282 6870.4915 82.7226 -67650.3142 -542.3364 0.0000 0.0000 22030.4100 -26959.3807 311.3709 -48989.7907 -26794.6952 311.2440 87.7753 117.5598 312857.1058 -0.8421 -1.6471 PRESSURE: 48793500 120.295 -195.035 165.664 -195.035 76.7986 -193.681 165.664 -193.681 -48.4492 GPRESSURE: 48793500 114.238 -321.329 193.771 -1.01239 -65.2887 -351.063 -98.9107 -157.626 166.971 PRESSAVG: 48793500 -30.3198 32.6508 -51.239 32.6508 13.1081 21.445 -51.239 21.445 26.3377 GPRESSAVG: 48793500 -32.4382 33.0289 -54.7331 31.5023 11.3597 22.39 -52.2348 21.2378 26.1168 TIMING: 48793500 CPU: 53574.1, 0.0083933/step Wall: 53574.1, 0.0083933/step, 2.81292 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48793500 1835.0530 10336.6995 6880.5038 77.9961 -67758.8183 -530.2863 0.0000 0.0000 21911.5341 -27247.3180 309.6908 -49158.8521 -27076.4682 310.9606 49.5482 71.9735 312068.4625 3.0420 1.6794 LDB: ============= START OF LOAD BALANCING ============== 53576.1 LDB: ============== END OF LOAD BALANCING =============== 53576.1 LDB: =============== DONE WITH MIGRATION ================ 53576.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53576.4 LDB: Largest compute 2865 load 0.044012 is 14.6% of average load 0.301029 LDB: Average compute 0.010259 is 3.4% of average load 0.301029 LDB: TIME 53576.4 LOAD: AVG 0.301029 MAX 0.322435 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53576.5 LOAD: AVG 0.301029 MAX 0.322435 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53576.5 LOAD: AVG 0.301029 MAX 0.316947 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53576.5 LDB: =============== DONE WITH MIGRATION ================ 53576.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48794000 628.488 -81.4207 -345.739 -81.4207 466.39 289.389 -345.739 289.389 34.1798 GPRESSURE: 48794000 644.401 -31.1219 -145.415 133.144 479.244 135.069 -378.424 81.6465 137.307 PRESSAVG: 48794000 38.982 77.0348 -18.1866 77.0348 -22.0534 78.1209 -18.1866 78.1209 -4.08976 GPRESSAVG: 48794000 38.2928 76.7089 -19.1337 77.1148 -20.7308 76.1101 -18.1863 78.769 -1.90829 TIMING: 48794000 CPU: 53578.4, 0.00843072/step Wall: 53578.4, 0.00843072/step, 2.82429 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48794000 1889.1904 10454.9201 6790.7900 79.5666 -67951.8411 -275.5744 0.0000 0.0000 21895.0884 -27117.8600 309.4583 -49012.9485 -26946.3427 310.8515 376.3527 420.3174 311744.2759 4.2796 5.2179 PRESSURE: 48794500 -270.449 -86.1397 461.874 -86.1397 -245.155 336.091 461.874 336.091 -457.747 GPRESSURE: 48794500 -93.2664 -52.2631 254.096 -148.519 -304.871 353.549 172.267 177.372 -566.768 PRESSAVG: 48794500 13.1953 32.2043 27.5138 32.2043 -4.28433 31.3857 27.5138 31.3857 23.8275 GPRESSAVG: 48794500 14.3116 33.7613 28.5773 34.2792 -1.77522 31.5102 27.1217 32.8331 23.1789 TIMING: 48794500 CPU: 53582.6, 0.00842135/step Wall: 53582.6, 0.00842135/step, 2.81998 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48794500 1871.0064 10470.1001 6842.9956 94.6030 -67622.1789 -717.1380 0.0000 0.0000 21940.7260 -27119.8858 310.1034 -49060.6117 -26950.2605 311.6948 -324.4504 -321.6352 310834.1194 10.9128 11.9051 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 -247.996 214.984 -205.308 214.984 241.524 14.5581 -205.308 14.5581 532.447 GPRESSURE: 48795000 -123.722 245.503 -182.165 119.256 105.576 60.7578 -23.8981 -66.0015 657.214 PRESSAVG: 48795000 -66.1985 5.1525 46.48 5.1525 60.2658 54.5059 46.48 54.5059 -0.0609652 GPRESSAVG: 48795000 -67.8171 3.89895 44.9716 4.03189 60.8667 55.3615 48.9038 55.2552 -0.0535334 TIMING: 48795000 CPU: 53586.8, 0.00844975/step Wall: 53586.8, 0.00844975/step, 2.82832 hours remaining, 3881.757812 MB of memory 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 1870.9194 10325.7391 6877.9643 81.1993 -67763.7875 -412.6516 0.0000 0.0000 21960.1364 -27060.4805 310.3777 -49020.6169 -26883.2700 310.8925 175.3250 213.0226 311385.5571 -1.9979 -2.3346 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48795000 LDB: ============= START OF LOAD BALANCING ============== 53589.6 LDB: ============== END OF LOAD BALANCING =============== 53589.6 LDB: =============== DONE WITH MIGRATION ================ 53589.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53589.9 LDB: Largest compute 2865 load 0.043765 is 14.6% of average load 0.300083 LDB: Average compute 0.010210 is 3.4% of average load 0.300083 LDB: TIME 53589.9 LOAD: AVG 0.300083 MAX 0.319105 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53589.9 LOAD: AVG 0.300083 MAX 0.319105 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53589.9 LOAD: AVG 0.300083 MAX 0.316171 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53589.9 LDB: =============== DONE WITH MIGRATION ================ 53590 Info: useSync: 1 useProxySync: 0 PRESSURE: 48795500 824.308 -167.715 -18.0858 -167.715 151.728 224.881 -18.0858 224.881 555.593 GPRESSURE: 48795500 872.869 -413.854 142.452 -137.639 198.377 354.923 35.6123 95.6866 537.21 PRESSAVG: 48795500 4.17258 38.8512 36.4131 38.8512 44.0039 33.7347 36.4131 33.7347 -2.58887 GPRESSAVG: 48795500 5.18078 37.8529 41.1584 40.2954 42.4736 34.517 36.9687 32.5857 -0.452925 TIMING: 48795500 CPU: 53591, 0.00846181/step Wall: 53591, 0.0084618/step, 2.83118 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48795500 1869.1705 10383.5685 6853.6467 86.6025 -67835.9810 -334.6234 0.0000 0.0000 21846.3451 -27131.2712 308.7694 -48977.6162 -26967.4429 309.9382 510.5429 536.1523 311355.8203 15.1959 15.7338 PRESSURE: 48796000 -268.879 236.204 289.611 236.204 -252.949 -13.4807 289.611 -13.4807 639.069 GPRESSURE: 48796000 -168.022 181.66 259.967 262.738 -186.635 -141.259 267.155 -255.885 571.229 PRESSAVG: 48796000 -35.1962 24.1001 -1.13599 24.1001 48.953 32.062 -1.13599 32.062 9.6054 GPRESSAVG: 48796000 -35.918 24.3469 -2.39502 21.3081 50.9977 32.3782 -1.29356 31.1893 7.47967 TIMING: 48796000 CPU: 53595.2, 0.00846256/step Wall: 53595.2, 0.00846256/step, 2.83026 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48796000 1844.8210 10397.0646 6783.1704 77.9175 -67930.5853 -571.3371 0.0000 0.0000 22105.3654 -27293.5836 312.4303 -49398.9490 -27124.1801 311.0477 39.0801 72.1907 310269.4615 7.7874 7.5198 PRESSURE: 48796500 -540.072 -276.093 -1.77481 -276.093 -185.67 -122.53 -1.77481 -122.53 -209.244 GPRESSURE: 48796500 -457.214 38.221 15.5801 -364.666 -171.237 -47.5312 170.273 -488.29 -231.315 PRESSAVG: 48796500 -20.5889 20.7209 21.0207 20.7209 29.5943 31.9061 21.0207 31.9061 -13.5831 GPRESSAVG: 48796500 -21.842 24.6184 19.6882 21.1585 28.6301 33.3334 21.9803 31.4381 -12.5144 TIMING: 48796500 CPU: 53599.5, 0.00846706/step Wall: 53599.5, 0.00846706/step, 2.83059 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48796500 1889.7816 10338.9351 6876.2494 90.6038 -67846.1523 -630.7029 0.0000 0.0000 21856.8059 -27424.4795 308.9173 -49281.2854 -27258.3480 310.1121 -311.6618 -286.5886 310592.1169 -1.5259 -1.9088 LDB: ============= START OF LOAD BALANCING ============== 53603.1 LDB: ============== END OF LOAD BALANCING =============== 53603.1 LDB: =============== DONE WITH MIGRATION ================ 53603.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53603.5 LDB: Largest compute 2961 load 0.043183 is 14.4% of average load 0.300263 LDB: Average compute 0.010271 is 3.4% of average load 0.300263 LDB: TIME 53603.5 LOAD: AVG 0.300263 MAX 0.324313 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53603.5 LOAD: AVG 0.300263 MAX 0.324313 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53603.5 LOAD: AVG 0.300263 MAX 0.31659 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53603.5 LDB: =============== DONE WITH MIGRATION ================ 53603.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48797000 -79.9598 -154.695 15.3737 -154.695 -39.2322 -208.072 15.3737 -208.072 -114.421 GPRESSURE: 48797000 -110.772 161.542 14.0813 55.6832 -128.403 -160.623 223.25 -240.453 -58.8009 PRESSAVG: 48797000 -25.6831 22.6715 -34.709 22.6715 60.7728 -8.83872 -34.709 -8.83872 12.6131 GPRESSAVG: 48797000 -26.6683 22.8772 -35.6815 21.2914 60.8234 -9.52788 -35.454 -7.27272 12.5498 TIMING: 48797000 CPU: 53603.7, 0.00846066/step Wall: 53603.7, 0.00846066/step, 2.82727 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48797000 1828.3463 10377.0476 6815.6726 88.7543 -67805.2272 -633.9532 0.0000 0.0000 22033.9678 -27295.3919 311.4212 -49329.3597 -27125.1263 309.7122 -77.8711 -99.3253 310987.2027 15.9009 15.5683 PRESSURE: 48797500 -61.3063 -18.8603 117.398 -18.8603 -125.923 34.9902 117.398 34.9902 389.333 GPRESSURE: 48797500 -73.6572 -2.30292 166.999 -70.0251 -63.8909 144.284 72.3523 -57.2171 379.096 PRESSAVG: 48797500 106.115 -31.3032 -19.0297 -31.3032 -66.6527 -21.2321 -19.0297 -21.2321 -15.199 GPRESSAVG: 48797500 104.666 -33.0585 -21.4424 -30.229 -68.1193 -20.1141 -19.734 -21.3016 -13.3372 TIMING: 48797500 CPU: 53607.9, 0.00840247/step Wall: 53607.9, 0.00840247/step, 2.80666 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48797500 1849.9486 10242.9943 6813.9968 77.2797 -67834.5073 -627.8956 0.0000 0.0000 21861.1631 -27617.0204 308.9789 -49478.1835 -27443.4955 309.3889 67.3678 80.5159 309695.3970 8.0876 7.7364 PRESSURE: 48798000 189.045 -285.456 73.1117 -285.456 -248.637 -54.9866 73.1117 -54.9866 -62.6757 GPRESSURE: 48798000 88.3123 -130.819 54.0198 -272.535 -219.188 -165.111 -49.5804 -130.311 13.0622 PRESSAVG: 48798000 -30.0543 8.56259 -6.50195 8.56259 15.6163 -84.7632 -6.50195 -84.7632 26.2023 GPRESSAVG: 48798000 -28.3994 7.89913 -4.43911 8.71981 16.5099 -83.2716 -7.8379 -82.9466 23.2711 TIMING: 48798000 CPU: 53612.1, 0.00845178/step Wall: 53612.1, 0.00845178/step, 2.82196 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48798000 1891.0702 10328.5802 6794.6670 83.7966 -67623.3649 -739.2725 0.0000 0.0000 21900.5300 -27363.9935 309.5353 -49264.5235 -27195.7760 308.5769 -40.7558 -39.2711 310723.4273 3.9214 3.7939 LDB: ============= START OF LOAD BALANCING ============== 53616.6 LDB: ============== END OF LOAD BALANCING =============== 53616.6 LDB: =============== DONE WITH MIGRATION ================ 53616.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53617 LDB: Largest compute 89 load 0.045948 is 15.3% of average load 0.300848 LDB: Average compute 0.010246 is 3.4% of average load 0.300848 LDB: TIME 53617 LOAD: AVG 0.300848 MAX 0.323344 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53617 LOAD: AVG 0.300848 MAX 0.323344 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53617 LOAD: AVG 0.300848 MAX 0.317317 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53617 LDB: =============== DONE WITH MIGRATION ================ 53617 Info: useSync: 1 useProxySync: 0 PRESSURE: 48798500 -177.977 -106.389 -198.025 -106.389 550.009 -135.255 -198.025 -135.255 -23.3101 GPRESSURE: 48798500 109.967 -11.2561 -176.879 -54.085 483.906 48.007 -274.15 -23.7619 -228.576 PRESSAVG: 48798500 -16.1283 52.4371 -22.6053 52.4371 -27.06 -45.9074 -22.6053 -45.9074 4.46207 GPRESSAVG: 48798500 -17.9411 53.1575 -23.6524 52.0319 -26.3974 -47.1465 -23.1973 -46.9729 5.07713 TIMING: 48798500 CPU: 53616.4, 0.00847006/step Wall: 53616.4, 0.00847005/step, 2.82688 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48798500 1812.3845 10372.6236 6781.0021 93.1852 -67893.3487 -453.0481 0.0000 0.0000 21912.3507 -27374.8506 309.7023 -49287.2014 -27212.3116 309.1836 116.2406 121.7657 310654.2798 -12.9087 -13.0871 PRESSURE: 48799000 -304.306 -27.9333 70.5885 -27.9333 268.648 -335.279 70.5885 -335.279 726.921 GPRESSURE: 48799000 -345.452 -233.666 149.741 -177.512 483.381 -371.52 14.9473 -380.65 606.786 PRESSAVG: 48799000 -11.3583 13.2171 -27.1388 13.2171 64.8634 -45.9321 -27.1388 -45.9321 6.75779 GPRESSAVG: 48799000 -12.5376 10.3397 -26.3708 14.2396 63.0237 -44.9367 -23.152 -48.2817 8.53655 TIMING: 48799000 CPU: 53620.6, 0.00849399/step Wall: 53620.6, 0.00849399/step, 2.83369 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48799000 1897.2899 10351.7472 6850.8769 98.2671 -67837.4846 -639.1766 0.0000 0.0000 22091.0530 -27187.4270 312.2280 -49278.4800 -27014.5116 310.5339 230.4211 248.2383 310736.3367 20.0876 19.6742 PRESSURE: 48799500 36.4845 -57.7888 640.206 -57.7888 732.581 328.67 640.206 328.67 295.496 GPRESSURE: 48799500 205.022 -50.6411 671.714 -197.965 619.977 281.191 454.214 427.782 288.725 PRESSAVG: 48799500 -64.5229 -37.7522 -7.65219 -37.7522 -11.2697 -16.0147 -7.65219 -16.0147 -14.3491 GPRESSAVG: 48799500 -61.9004 -36.8009 -8.18406 -39.8201 -11.8656 -17.0571 -8.39502 -16.7751 -15.2748 TIMING: 48799500 CPU: 53624.8, 0.00842261/step Wall: 53624.8, 0.00842261/step, 2.80871 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48799500 1894.6173 10217.0284 6835.8935 72.3214 -67794.0551 -532.5392 0.0000 0.0000 21974.5249 -27332.2088 310.5811 -49306.7337 -27159.4990 309.4862 354.8536 371.2412 311224.8885 -30.0472 -29.6803 LDB: ============= START OF LOAD BALANCING ============== 53630.2 LDB: ============== END OF LOAD BALANCING =============== 53630.2 LDB: =============== DONE WITH MIGRATION ================ 53630.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53630.5 LDB: Largest compute 145 load 0.043495 is 14.5% of average load 0.299956 LDB: Average compute 0.010218 is 3.4% of average load 0.299956 LDB: TIME 53630.5 LOAD: AVG 0.299956 MAX 0.323046 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53630.5 LOAD: AVG 0.299956 MAX 0.323046 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53630.6 LOAD: AVG 0.299956 MAX 0.314621 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53630.6 LDB: =============== DONE WITH MIGRATION ================ 53630.6 Info: useSync: 1 useProxySync: 0 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 111.928 216.145 339.68 216.145 -519.111 290.06 339.68 290.06 387.355 GPRESSURE: 48800000 79.2707 81.3722 334.618 138.934 -278.815 217.861 440.403 92.9604 240.727 PRESSAVG: 48800000 11.2976 -59.3077 -16.0691 -59.3077 -18.23 36.9658 -16.0691 36.9658 -23.1462 GPRESSAVG: 48800000 9.78955 -58.65 -13.6798 -60.4516 -17.6084 37.9415 -16.9098 37.1602 -23.5029 TIMING: 48800000 CPU: 53629.1, 0.00854412/step Wall: 53629.1, 0.00854412/step, 2.84804 hours remaining, 3881.757812 MB of memory 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 1803.0395 10415.3689 6883.6365 84.0312 -67791.3959 -539.1006 0.0000 0.0000 21889.1769 -27255.2434 309.3748 -49144.4204 -27079.6947 309.8878 -6.6092 13.7278 311062.1092 -10.0262 -10.4406 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48800000 PRESSURE: 48800500 411.767 -281.706 -397.101 -281.706 -508.611 -32.5344 -397.101 -32.5344 296.136 GPRESSURE: 48800500 323.809 -131.294 -388.863 -417.438 -459.203 8.15601 -432.513 -154.18 447.311 PRESSAVG: 48800500 53.8674 -22.4293 21.1837 -22.4293 -49.8565 3.89497 21.1837 3.89497 7.21406 GPRESSAVG: 48800500 52.402 -23.8492 20.755 -24.0207 -48.6183 3.07807 23.2375 5.52535 5.99353 TIMING: 48800500 CPU: 53633.3, 0.00842108/step Wall: 53633.3, 0.00842108/step, 2.80586 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48800500 1824.4953 10322.2934 6829.9670 87.7885 -67969.7029 -554.4362 0.0000 0.0000 21962.0725 -27497.5222 310.4051 -49459.5947 -27318.0217 308.9826 66.4306 103.9725 310663.1203 3.7417 3.2591 PRESSURE: 48801000 -170.987 -312.14 -221.044 -312.14 313.957 -228.021 -221.044 -228.021 345.452 GPRESSURE: 48801000 -29.7395 -325.892 -298.201 -180.164 379.659 -226.202 -186.441 -121.796 209.819 PRESSAVG: 48801000 9.09255 -39.4717 25.0437 -39.4717 -7.42589 -32.7117 25.0437 -32.7117 -35.0921 GPRESSAVG: 48801000 9.12126 -40.19 25.5615 -37.4925 -8.01964 -32.0711 24.8566 -33.1869 -34.2592 TIMING: 48801000 CPU: 53637.5, 0.0084455/step Wall: 53637.5, 0.0084455/step, 2.81282 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48801000 1913.7022 10374.4175 6935.0507 89.3984 -67875.2440 -470.4435 0.0000 0.0000 21976.7126 -27056.4062 310.6120 -49033.1188 -26882.4259 310.6696 162.8070 186.5794 310690.8106 -11.1418 -11.0525 PRESSURE: 48801500 -261.455 -195.548 206.619 -195.548 10.4187 174.071 206.619 174.071 -250.008 GPRESSURE: 48801500 -244.758 -238.276 92.8898 -199.52 87.567 219.103 297.271 -90.8968 -304.538 PRESSAVG: 48801500 48.7026 -41.319 -13.3217 -41.319 -63.3255 -72.4504 -13.3217 -72.4504 2.38327 GPRESSAVG: 48801500 47.3599 -40.9162 -11.6937 -41.8207 -63.0785 -73.535 -12.6203 -70.653 2.0734 TIMING: 48801500 CPU: 53641.8, 0.00845453/step Wall: 53641.8, 0.00845453/step, 2.81465 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48801500 1892.1056 10406.0535 6783.7968 80.9277 -68045.1140 -476.4223 0.0000 0.0000 22066.5933 -27292.0594 311.8823 -49358.6527 -27121.7916 310.8038 -167.0150 -153.9096 311696.9666 -4.0799 -4.5484 LDB: ============= START OF LOAD BALANCING ============== 53643.7 LDB: ============== END OF LOAD BALANCING =============== 53643.7 LDB: =============== DONE WITH MIGRATION ================ 53643.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53644.1 LDB: Largest compute 145 load 0.043623 is 14.6% of average load 0.299009 LDB: Average compute 0.010205 is 3.4% of average load 0.299009 LDB: TIME 53644.1 LOAD: AVG 0.299009 MAX 0.321768 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53644.1 LOAD: AVG 0.299009 MAX 0.321768 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53644.1 LOAD: AVG 0.299009 MAX 0.315169 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53644.1 LDB: =============== DONE WITH MIGRATION ================ 53644.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48802000 -600.623 558.406 -378.466 558.406 7.61538 94.1857 -378.466 94.1857 -150.902 GPRESSURE: 48802000 -566.511 498.554 -274.742 703.512 -42.0854 57.711 -426.365 80.0638 -177.101 PRESSAVG: 48802000 50.7624 -19.0626 -46.9669 -19.0626 -82.8612 -90.2544 -46.9669 -90.2544 -9.75 GPRESSAVG: 48802000 51.5345 -18.3704 -48.0786 -14.5759 -83.5984 -89.005 -47.9665 -90.8836 -8.8439 TIMING: 48802000 CPU: 53646, 0.00848807/step Wall: 53646, 0.00848807/step, 2.82464 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48802000 1906.7151 10342.9596 6856.5446 86.3978 -67730.8208 -608.6819 0.0000 0.0000 21822.5695 -27324.3161 308.4334 -49146.8856 -27149.0213 310.2143 -247.9698 -261.8993 311388.3518 -13.9496 -13.6359 PRESSURE: 48802500 -158.442 -179.311 -53.1355 -179.311 -39.4423 5.09656 -53.1355 5.09656 -439.011 GPRESSURE: 48802500 -28.0739 -477.051 -15.4198 -199.101 -14.7986 -233.233 -51.8721 100.194 -506.376 PRESSAVG: 48802500 48.0788 -19.7696 5.22971 -19.7696 -18.5569 -74.5153 5.22971 -74.5153 -9.55412 GPRESSAVG: 48802500 47.459 -20.3894 2.65178 -22.7735 -18.2971 -75.6265 6.78819 -73.2491 -8.95863 TIMING: 48802500 CPU: 53650.2, 0.0084599/step Wall: 53650.2, 0.0084599/step, 2.81409 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48802500 1820.9581 10345.4972 6846.2261 70.8868 -67839.2151 -609.2353 0.0000 0.0000 22019.1554 -27345.7269 311.2119 -49364.8823 -27184.9837 310.1189 -212.2984 -183.0830 312467.9158 6.6559 6.7344 PRESSURE: 48803000 -39.6438 -28.5914 -40.0496 -28.5914 523.301 -8.4759 -40.0496 -8.4759 266.975 GPRESSURE: 48803000 97.5429 177.358 -103.061 67.4493 509.088 0.257449 -97.8968 83.0736 193.994 PRESSAVG: 48803000 11.1884 7.45265 -36.6205 7.45265 -50.5396 -73.0474 -36.6205 -73.0474 22.095 GPRESSAVG: 48803000 11.5502 7.4157 -36.4231 8.75366 -51.5339 -71.1423 -35.8168 -76.1738 21.6248 TIMING: 48803000 CPU: 53654.5, 0.00845877/step Wall: 53654.5, 0.00845877/step, 2.81254 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48803000 1885.2905 10473.5275 6812.4713 83.9304 -67729.3094 -492.5123 0.0000 0.0000 21939.8455 -27026.7566 310.0909 -48966.6021 -26857.7716 310.5706 250.2106 266.8751 312217.0836 -5.7521 -6.1196 LDB: ============= START OF LOAD BALANCING ============== 53657.3 LDB: ============== END OF LOAD BALANCING =============== 53657.3 LDB: =============== DONE WITH MIGRATION ================ 53657.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53657.6 LDB: Largest compute 2942 load 0.046900 is 15.6% of average load 0.300534 LDB: Average compute 0.010252 is 3.4% of average load 0.300534 LDB: TIME 53657.6 LOAD: AVG 0.300534 MAX 0.325648 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53657.6 LOAD: AVG 0.300534 MAX 0.325648 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53657.6 LOAD: AVG 0.300534 MAX 0.316424 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53657.6 LDB: =============== DONE WITH MIGRATION ================ 53657.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48803500 -197.372 -173.783 25.5899 -173.783 201.399 -279.551 25.5899 -279.551 -418.118 GPRESSURE: 48803500 -218.356 -137.451 57.4187 -251.12 110.729 -257.113 71.9529 -281.25 -275.07 PRESSAVG: 48803500 52.9041 46.8884 -74.0432 46.8884 -43.1163 -108.572 -74.0432 -108.572 15.2644 GPRESSAVG: 48803500 50.8101 47.3917 -73.6236 45.6369 -42.2648 -109.857 -74.4682 -106.628 15.6202 TIMING: 48803500 CPU: 53658.7, 0.00846881/step Wall: 53658.7, 0.00846881/step, 2.8147 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48803500 1896.0299 10338.1571 6848.9343 83.2629 -68003.7191 -357.8282 0.0000 0.0000 21849.2757 -27345.8874 308.8108 -49195.1630 -27175.6523 310.4855 -138.0306 -127.5655 310868.2616 8.3507 8.0551 PRESSURE: 48804000 -211.405 -225.293 -118.556 -225.293 96.1884 -136.973 -118.556 -136.973 -61.7541 GPRESSURE: 48804000 -221.212 -195.292 -321.716 -356.621 192.724 -114.225 -105.544 83.4336 -44.2969 PRESSAVG: 48804000 37.8761 -30.2611 -67.3148 -30.2611 -42.1825 -19.2307 -67.3148 -19.2307 4.73604 GPRESSAVG: 48804000 38.6966 -30.5521 -65.9864 -28.6428 -41.4976 -19.3547 -64.9868 -17.6566 5.37785 TIMING: 48804000 CPU: 53662.9, 0.0084663/step Wall: 53662.9, 0.0084663/step, 2.81269 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48804000 1837.7998 10438.0387 6838.8635 77.0654 -67941.7098 -540.1523 0.0000 0.0000 21882.0454 -27408.0494 309.2740 -49290.0948 -27231.6543 309.5166 -58.9903 -24.2616 312497.4123 0.1432 0.8589 PRESSURE: 48804500 -385.986 19.4309 -116.175 19.4309 366.934 12.679 -116.175 12.679 310.27 GPRESSURE: 48804500 -147.782 174.655 -47.475 -196.231 118.75 153.407 -95.1355 71.8405 384.639 PRESSAVG: 48804500 65.6218 23.7185 23.3347 23.7185 -79.9607 -7.7347 23.3347 -7.7347 11.6899 GPRESSAVG: 48804500 70.1222 21.6657 24.4972 24.4674 -81.743 -8.06777 22.0509 -5.69279 10.3046 TIMING: 48804500 CPU: 53667.1, 0.00841861/step Wall: 53667.1, 0.00841861/step, 2.79568 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48804500 1889.0612 10382.8187 6871.2134 81.7055 -68244.3135 -425.1432 0.0000 0.0000 22053.8377 -27390.8201 311.7021 -49444.6578 -27209.2415 309.7226 97.0728 118.5355 309762.0572 -0.8830 -0.4387 LDB: ============= START OF LOAD BALANCING ============== 53670.8 LDB: ============== END OF LOAD BALANCING =============== 53670.8 LDB: =============== DONE WITH MIGRATION ================ 53670.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53671.1 LDB: Largest compute 128 load 0.043802 is 14.5% of average load 0.302213 LDB: Average compute 0.010281 is 3.4% of average load 0.302213 LDB: TIME 53671.1 LOAD: AVG 0.302213 MAX 0.324806 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53671.1 LOAD: AVG 0.302213 MAX 0.324806 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53671.1 LOAD: AVG 0.302213 MAX 0.318532 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53671.2 LDB: =============== DONE WITH MIGRATION ================ 53671.2 Info: useSync: 1 useProxySync: 0 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 202.784 -278.11 -157.265 -278.11 -195.14 -55.1562 -157.265 -55.1562 375.502 GPRESSURE: 48805000 228.767 -299.161 -86.2401 -285.546 -205.39 -162.626 -124.43 3.0588 453.756 PRESSAVG: 48805000 87.862 -9.08321 5.29729 -9.08321 -11.2607 -4.52555 5.29729 -4.52555 -25.9543 GPRESSAVG: 48805000 86.5459 -8.16024 5.91631 -9.56224 -9.87089 -6.00909 5.21065 -4.84375 -24.0156 TIMING: 48805000 CPU: 53671.4, 0.00847914/step Wall: 53671.4, 0.00847914/step, 2.8146 hours remaining, 3881.757812 MB of memory 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 1894.2529 10423.7082 6807.1774 70.7858 -67894.2279 -611.1927 0.0000 0.0000 21934.5052 -27374.9910 310.0155 -49309.4962 -27204.8799 309.2500 127.7155 159.0444 309933.2682 16.8823 17.5531 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48805000 PRESSURE: 48805500 63.5171 212.875 -329.082 212.875 299.763 180.878 -329.082 180.878 -12.9731 GPRESSURE: 48805500 136.95 161.64 -237.819 93.0133 278.508 298.334 -157.472 61.6929 16.5587 PRESSAVG: 48805500 -12.2601 3.12147 -49.6228 3.12147 -12.4647 -5.53805 -49.6228 -5.53805 -31.5997 GPRESSAVG: 48805500 -11.0056 3.92986 -50.8365 4.08794 -13.3187 -4.82724 -50.9131 -4.77758 -32.5595 TIMING: 48805500 CPU: 53675.6, 0.00839163/step Wall: 53675.6, 0.00839163/step, 2.78439 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48805500 1863.1087 10331.7209 6860.2067 85.5341 -67829.9967 -567.5045 0.0000 0.0000 22005.4010 -27251.5297 311.0175 -49256.9307 -27076.7500 310.3745 116.7690 144.0053 311132.9860 -18.7748 -18.9613 PRESSURE: 48806000 529.148 196.565 -78.1492 196.565 351.02 130.699 -78.1492 130.699 38.1335 GPRESSURE: 48806000 557.123 328.508 -144.411 416.964 374.401 79.7185 57.6393 171.008 0.213025 PRESSAVG: 48806000 94.496 16.0725 -56.7143 16.0725 -109.726 24.4043 -56.7143 24.4043 -6.43441 GPRESSAVG: 48806000 95.6335 14.6536 -55.6787 16.8195 -110.094 23.0102 -53.7859 25.45 -6.80129 TIMING: 48806000 CPU: 53679.8, 0.00837031/step Wall: 53679.8, 0.00837031/step, 2.77615 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48806000 1893.6120 10393.9892 6878.7375 84.7857 -67797.6869 -594.6996 0.0000 0.0000 22116.2021 -27025.0600 312.5835 -49141.2621 -26852.2330 310.5386 306.1005 310.5790 311658.1879 -7.2216 -7.0874 LDB: ============= START OF LOAD BALANCING ============== 53684.3 LDB: ============== END OF LOAD BALANCING =============== 53684.3 LDB: =============== DONE WITH MIGRATION ================ 53684.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53684.6 LDB: Largest compute 1194 load 0.040120 is 13.4% of average load 0.299377 LDB: Average compute 0.010230 is 3.4% of average load 0.299377 LDB: TIME 53684.6 LOAD: AVG 0.299377 MAX 0.323001 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53684.6 LOAD: AVG 0.299377 MAX 0.323001 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53684.6 LOAD: AVG 0.299377 MAX 0.315431 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53684.6 LDB: =============== DONE WITH MIGRATION ================ 53684.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48806500 -611.038 -158.374 512.286 -158.374 -118.503 634.868 512.286 634.868 -453.855 GPRESSURE: 48806500 -440.182 5.05774 477.041 -134.691 -296.19 386.974 356.769 658.545 -367.035 PRESSAVG: 48806500 29.2241 9.02037 15.5972 9.02037 -7.55676 -75.6843 15.5972 -75.6843 -1.24708 GPRESSAVG: 48806500 28.3346 9.43779 18.0291 9.83738 -7.46821 -76.6198 15.1899 -74.1816 -0.34362 TIMING: 48806500 CPU: 53684, 0.00841974/step Wall: 53684, 0.00841974/step, 2.79138 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48806500 1945.3027 10329.7277 6801.8315 71.0486 -67351.0444 -817.8404 0.0000 0.0000 22119.7319 -26901.2424 312.6334 -49020.9743 -26719.8942 312.5234 -394.4653 -367.8021 311815.5423 6.8068 6.8409 PRESSURE: 48807000 -229.708 -313.782 -16.7482 -313.782 -112.531 -0.320394 -16.7482 -0.320394 -99.8825 GPRESSURE: 48807000 -147.01 -301.219 -128.865 -314.127 -48.0596 -24.7382 -155.612 -13.2835 -229.928 PRESSAVG: 48807000 84.9009 -23.081 -18.506 -23.081 -86.307 11.4572 -18.506 11.4572 6.28266 GPRESSAVG: 48807000 84.238 -21.7809 -20.4431 -23.0684 -84.8698 11.8056 -18.0433 10.3501 3.30131 TIMING: 48807000 CPU: 53688.2, 0.00845622/step Wall: 53688.2, 0.00845622/step, 2.8023 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48807000 1860.1011 10273.3275 6792.7437 81.5009 -67968.7084 -528.4399 0.0000 0.0000 22000.6538 -27488.8215 310.9504 -49489.4752 -27304.8459 310.9085 -147.3738 -141.6660 310609.9176 1.6255 0.8898 PRESSURE: 48807500 339.903 -295.796 -149.073 -295.796 -278.434 459.729 -149.073 459.729 -294.773 GPRESSURE: 48807500 197.878 -328.086 -335.338 -309.725 -204.772 424.83 -270.203 278.097 -188.764 PRESSAVG: 48807500 16.3223 5.77529 7.2433 5.77529 -9.90945 42.3738 7.2433 42.3738 -1.73202 GPRESSAVG: 48807500 16.907 3.26132 8.39852 4.57079 -9.31776 41.7979 8.8019 41.8524 -1.54886 TIMING: 48807500 CPU: 53692.4, 0.00839232/step Wall: 53692.4, 0.00839232/step, 2.77996 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48807500 1830.4842 10428.6815 6832.9573 93.2139 -68050.4811 -573.8355 0.0000 0.0000 21787.2448 -27651.7348 307.9341 -49438.9796 -27482.1143 309.1344 -77.7680 -65.2194 311254.5204 1.5603 2.0135 LDB: ============= START OF LOAD BALANCING ============== 53697.7 LDB: ============== END OF LOAD BALANCING =============== 53697.7 LDB: =============== DONE WITH MIGRATION ================ 53697.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53698.1 LDB: Largest compute 130 load 0.042117 is 14.0% of average load 0.300932 LDB: Average compute 0.010228 is 3.4% of average load 0.300932 LDB: TIME 53698.1 LOAD: AVG 0.300932 MAX 0.326972 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53698.1 LOAD: AVG 0.300932 MAX 0.326972 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53698.1 LOAD: AVG 0.300932 MAX 0.31702 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53698.1 LDB: =============== DONE WITH MIGRATION ================ 53698.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48808000 373.42 -245.519 -124.102 -245.519 82.966 -13.2155 -124.102 -13.2155 -445.817 GPRESSURE: 48808000 509.099 -200.978 -75.1389 -45.464 -55.9547 62.4738 6.98228 -108.385 -379.392 PRESSAVG: 48808000 39.7151 -35.6866 17.4254 -35.6866 -89.3465 -33.2141 17.4254 -33.2141 -10.4817 GPRESSAVG: 48808000 39.8061 -36.9314 18.7162 -33.5022 -87.2302 -33.9149 15.8529 -31.9665 -10.6396 TIMING: 48808000 CPU: 53696.6, 0.00844624/step Wall: 53696.6, 0.00844624/step, 2.79664 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48808000 1897.5227 10289.9023 6789.1715 85.4988 -67827.1652 -612.8133 0.0000 0.0000 21765.3048 -27612.5785 307.6240 -49377.8833 -27448.0165 308.5013 3.5229 24.5842 311921.6365 -20.0377 -19.3546 PRESSURE: 48808500 74.741 162.129 217.267 162.129 -61.5483 -316.108 217.267 -316.108 -306.402 GPRESSURE: 48808500 -23.1198 89.7886 155.157 -114.082 -64.0347 -252.119 252.104 -456.015 -189.164 PRESSAVG: 48808500 56.2152 15.9375 33.6535 15.9375 -46.5233 -80.8902 33.6535 -80.8902 -10.0489 GPRESSAVG: 48808500 57.7925 16.3023 33.9367 17.972 -46.576 -79.3413 34.8907 -83.9632 -9.89105 TIMING: 48808500 CPU: 53700.8, 0.00841638/step Wall: 53700.8, 0.00841638/step, 2.78559 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48808500 1875.3834 10316.4411 6792.7978 86.8668 -67716.2468 -643.9312 0.0000 0.0000 21760.4773 -27528.2115 307.5558 -49288.6888 -27359.9111 308.6726 -97.7364 -92.1063 311476.9793 -0.1190 0.4418 PRESSURE: 48809000 -426.336 -39.7988 -57.033 -39.7988 4.063 -534.052 -57.033 -534.052 433.248 GPRESSURE: 48809000 -422.211 -49.8504 -256.292 45.1701 -77.4521 -445.799 -22.4012 -315.702 533.633 PRESSAVG: 48809000 -0.509658 6.27694 -22.6142 6.27694 -2.14983 -46.4334 -22.6142 -46.4334 9.15449 GPRESSAVG: 48809000 -1.51737 6.92721 -23.3073 5.58988 -2.2193 -45.0757 -23.1365 -46.5531 9.00605 TIMING: 48809000 CPU: 53705.1, 0.00844158/step Wall: 53705.1, 0.00844158/step, 2.79276 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48809000 1857.5190 10380.1288 6787.7486 77.1720 -67736.0161 -575.3933 0.0000 0.0000 21980.7715 -27228.0695 310.6694 -49208.8409 -27058.1742 308.9865 3.6584 11.3232 312755.8111 2.1650 1.7565 PRESSURE: 48809500 -151.285 24.2011 83.1041 24.2011 3.86845 341.172 83.1041 341.172 560.665 GPRESSURE: 48809500 -57.3128 44.2346 -39.8877 56.6808 -9.55342 232.638 143.703 129.541 473.161 PRESSAVG: 48809500 93.3882 27.5006 17.2875 27.5006 -46.1228 -22.0433 17.2875 -22.0433 -5.66983 GPRESSAVG: 48809500 95.9329 27.1228 15.1574 25.5346 -47.2794 -20.7855 18.5276 -21.3897 -5.54671 TIMING: 48809500 CPU: 53709.2, 0.00839034/step Wall: 53709.2, 0.00839034/step, 2.77464 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48809500 1890.2324 10284.1581 6862.8793 86.8905 -67468.0942 -752.5627 0.0000 0.0000 21904.5379 -27191.9587 309.5919 -49096.4966 -27017.8257 310.7062 137.7495 135.4318 312274.9079 13.8652 14.3689 LDB: ============= START OF LOAD BALANCING ============== 53711.2 LDB: ============== END OF LOAD BALANCING =============== 53711.2 LDB: =============== DONE WITH MIGRATION ================ 53711.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53711.6 LDB: Largest compute 145 load 0.043889 is 14.6% of average load 0.300863 LDB: Average compute 0.010240 is 3.4% of average load 0.300863 LDB: TIME 53711.6 LOAD: AVG 0.300863 MAX 0.323824 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53711.6 LOAD: AVG 0.300863 MAX 0.323824 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53711.6 LOAD: AVG 0.300863 MAX 0.317369 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53711.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 53711.6 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 PRESSURE: 48810000 -24.5685 515.747 -95.9525 515.747 0.673226 -240.908 -95.9525 -240.908 -532.018 GPRESSURE: 48810000 -128.148 446.565 -14.8697 264.411 114.593 -330.006 -130.84 -209.851 -500.181 PRESSAVG: 48810000 60.9738 -6.20631 -1.42177 -6.20631 24.9191 -24.8188 -1.42177 -24.8188 -26.193 GPRESSAVG: 48810000 57.7672 -6.1943 -1.00501 -7.30383 26.1184 -26.7838 -1.6595 -26.8088 -26.5264 TIMING: 48810000 CPU: 53713.5, 0.00846131/step Wall: 53713.5, 0.00846132/step, 2.79694 hours remaining, 3881.757812 MB of memory 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 1942.8039 10308.3212 6879.7892 78.2537 -67824.9984 -610.7758 0.0000 0.0000 21927.8575 -27298.7487 309.9215 -49226.6062 -27126.9417 310.3892 -185.3044 -171.2453 311010.0005 19.9000 19.1197 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48810000 PRESSURE: 48810500 -305.904 88.1804 77.709 88.1804 -43.43 190.664 77.709 190.664 -216.008 GPRESSURE: 48810500 -111.032 54.1202 75.761 256.207 -260.376 405.349 128.511 70.9574 -162.923 PRESSAVG: 48810500 -16.28 -22.6998 -27.9615 -22.6998 40.8096 17.989 -27.9615 17.989 0.668069 GPRESSAVG: 48810500 -15.241 -22.2229 -29.3456 -23.1099 39.1687 17.0297 -25.5453 21.4776 -0.694494 TIMING: 48810500 CPU: 53717.8, 0.00854422/step Wall: 53717.8, 0.00854422/step, 2.82315 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48810500 1843.1284 10612.3448 6839.6488 95.8983 -67935.9780 -567.9488 0.0000 0.0000 21998.5261 -27114.3804 310.9203 -49112.9066 -26947.7735 310.5585 -188.4473 -178.1102 311294.2597 8.3992 7.7444 PRESSURE: 48811000 321.269 217.674 -42.2588 217.674 411.453 -93.4751 -42.2588 -93.4751 -6.67931 GPRESSURE: 48811000 265.503 100.096 11.2146 231.068 309.481 -13.4669 -48.5161 78.1895 168.75 PRESSAVG: 48811000 35.3818 -45.3775 -48.7782 -45.3775 -34.7129 59.2685 -48.7782 59.2685 -23.9066 GPRESSAVG: 48811000 34.9905 -48.2004 -48.652 -45.7828 -33.0819 60.6428 -49.1151 58.1808 -22.5673 TIMING: 48811000 CPU: 53722, 0.0084261/step Wall: 53722, 0.0084261/step, 2.78295 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48811000 1925.8213 10408.1587 6870.7019 88.2091 -68018.8283 -397.1927 0.0000 0.0000 21967.3479 -27155.7821 310.4796 -49123.1299 -26982.5152 311.4071 242.0140 247.9111 311110.5276 -7.7459 -6.8862 LDB: ============= START OF LOAD BALANCING ============== 53724.8 LDB: ============== END OF LOAD BALANCING =============== 53724.8 LDB: =============== DONE WITH MIGRATION ================ 53724.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53725.1 LDB: Largest compute 145 load 0.044096 is 14.6% of average load 0.301328 LDB: Average compute 0.010263 is 3.4% of average load 0.301328 LDB: TIME 53725.1 LOAD: AVG 0.301328 MAX 0.322968 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53725.1 LOAD: AVG 0.301328 MAX 0.322968 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53725.1 LOAD: AVG 0.301328 MAX 0.317751 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53725.1 LDB: =============== DONE WITH MIGRATION ================ 53725.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48811500 328.868 -24.8975 95.4891 -24.8975 -185.869 -176.34 95.4891 -176.34 -397.162 GPRESSURE: 48811500 333.187 -13.2783 172.835 -66.1425 -68.949 -253.093 3.22121 -133.235 -468.496 PRESSAVG: 48811500 11.2384 42.8149 25.5139 42.8149 22.9629 -62.4144 25.5139 -62.4144 33.1379 GPRESSAVG: 48811500 12.8106 43.171 24.3437 41.1587 20.9289 -61.6173 23.906 -64.87 33.3708 TIMING: 48811500 CPU: 53726.2, 0.00841336/step Wall: 53726.2, 0.00841336/step, 2.77758 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48811500 1854.7973 10369.8461 6848.6660 99.6224 -67969.6576 -384.7604 0.0000 0.0000 22012.7639 -27168.7223 311.1215 -49181.4862 -27000.6999 311.3845 -84.7211 -68.0860 311172.6587 22.4464 22.3701 PRESSURE: 48812000 212.362 -179.635 -65.1297 -179.635 511.806 -168.386 -65.1297 -168.386 84.2278 GPRESSURE: 48812000 350.95 -304.082 32.4911 -298.924 563.449 -88.4973 -157.885 -251.717 -46.0423 PRESSAVG: 48812000 114.111 -75.995 -51.8462 -75.995 -48.5261 21.1809 -51.8462 21.1809 7.28099 GPRESSAVG: 48812000 113.029 -76.5323 -51.1158 -78.3419 -48.749 18.6593 -51.781 21.8307 7.18386 TIMING: 48812000 CPU: 53730.4, 0.00842615/step Wall: 53730.4, 0.00842615/step, 2.78063 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48812000 1856.1638 10399.7583 6791.2492 73.7274 -67789.3506 -613.1949 0.0000 0.0000 21923.6441 -27358.0027 309.8619 -49281.6468 -27190.5625 310.2515 269.4652 289.4523 311252.3595 24.2888 23.8214 PRESSURE: 48812500 113.118 -368.235 -80.999 -368.235 -530.759 -261.267 -80.999 -261.267 227.344 GPRESSURE: 48812500 161.034 -297.316 117.248 -413.219 -443.198 -172.645 -82.3062 -303.192 152.869 PRESSAVG: 48812500 -81.6491 -46.2656 26.5665 -46.2656 53.9958 23.3834 26.5665 23.3834 -43.1894 GPRESSAVG: 48812500 -79.7359 -44.3379 27.2817 -46.1386 53.4396 22.1977 24.8462 22.9782 -43.8814 TIMING: 48812500 CPU: 53734.6, 0.00845382/step Wall: 53734.6, 0.00845382/step, 2.78859 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48812500 1845.6700 10244.8750 6812.8071 83.6024 -67685.8607 -684.3397 0.0000 0.0000 22049.0480 -27334.1979 311.6344 -49383.2459 -27156.1582 310.0895 -63.4324 -43.0985 310839.5776 -23.6142 -23.3926 LDB: ============= START OF LOAD BALANCING ============== 53738.3 LDB: ============== END OF LOAD BALANCING =============== 53738.3 LDB: =============== DONE WITH MIGRATION ================ 53738.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53738.6 LDB: Largest compute 1378 load 0.042269 is 14.1% of average load 0.300571 LDB: Average compute 0.010234 is 3.4% of average load 0.300571 LDB: TIME 53738.6 LOAD: AVG 0.300571 MAX 0.321886 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53738.6 LOAD: AVG 0.300571 MAX 0.321886 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53738.6 LOAD: AVG 0.300571 MAX 0.316334 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53738.6 LDB: =============== DONE WITH MIGRATION ================ 53738.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48813000 790.644 -178.634 -22.6141 -178.634 -289.515 43.2033 -22.6141 43.2033 99.1397 GPRESSURE: 48813000 637.495 -271.112 44.3504 -184.151 -172.601 146.148 -121.06 -6.48549 164.079 PRESSAVG: 48813000 -12.9818 -89.1412 -48.1028 -89.1412 -5.97819 -25.1421 -48.1028 -25.1421 -9.78073 GPRESSAVG: 48813000 -13.6558 -88.1289 -49.7648 -88.3803 -5.29629 -23.3916 -46.9763 -24.2781 -9.03679 TIMING: 48813000 CPU: 53738.8, 0.00845479/step Wall: 53738.8, 0.00845479/step, 2.78773 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48813000 1907.5980 10296.8658 6862.4368 81.3270 -67865.3492 -464.8995 0.0000 0.0000 21881.6529 -27300.3683 309.2685 -49182.0212 -27127.1301 310.4510 200.0897 209.6578 311062.2803 -9.5802 -9.3296 PRESSURE: 48813500 359.729 -87.0491 211.749 -87.0491 352.045 547.19 211.749 547.19 288.488 GPRESSURE: 48813500 376.526 -206.295 205.502 -85.1305 334.639 465.137 127.059 362.986 362.048 PRESSAVG: 48813500 28.401 -36.1853 58.8888 -36.1853 -64.8636 53.3625 58.8888 53.3625 -30.7347 GPRESSAVG: 48813500 29.0681 -36.277 58.0757 -33.4305 -65.7266 53.5233 57.4953 52.6595 -32.5011 TIMING: 48813500 CPU: 53743, 0.0083922/step Wall: 53743, 0.0083922/step, 2.76593 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48813500 1837.2400 10318.3307 6762.7078 83.3641 -67634.1059 -771.4148 0.0000 0.0000 21965.3078 -27438.5704 310.4508 -49403.8782 -27267.0327 309.7821 333.4207 357.7378 310980.9577 -22.3991 -23.0532 PRESSURE: 48814000 207.232 -151.186 86.6432 -151.186 186.69 -166.81 86.6432 -166.81 805.295 GPRESSURE: 48814000 328.587 -78.4071 55.4028 -76.0756 140.852 -167.823 122.939 -271.737 868.049 PRESSAVG: 48814000 2.71059 -35.2636 11.2581 -35.2636 38.083 -32.9121 11.2581 -32.9121 16.3298 GPRESSAVG: 48814000 2.97607 -36.3899 13.4235 -37.9434 39.8616 -34.307 10.7362 -30.7337 16.8445 TIMING: 48814000 CPU: 53747.2, 0.00839015/step Wall: 53747.2, 0.00839015/step, 2.76409 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48814000 1834.2109 10305.8748 6858.9950 95.8051 -67703.8735 -659.7646 0.0000 0.0000 21885.1971 -27383.5552 309.3185 -49268.7523 -27218.5965 309.7970 399.7388 445.8294 310648.8646 19.0411 19.8940 LDB: ============= START OF LOAD BALANCING ============== 53751.7 LDB: ============== END OF LOAD BALANCING =============== 53751.7 LDB: =============== DONE WITH MIGRATION ================ 53751.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53752.1 LDB: Largest compute 145 load 0.040355 is 13.4% of average load 0.301148 LDB: Average compute 0.010243 is 3.4% of average load 0.301148 LDB: TIME 53752.1 LOAD: AVG 0.301148 MAX 0.32458 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53752.1 LOAD: AVG 0.301148 MAX 0.32458 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53752.1 LOAD: AVG 0.301148 MAX 0.31766 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53752.1 LDB: =============== DONE WITH MIGRATION ================ 53752.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48814500 476.726 448.591 -47.7303 448.591 347.459 57.7137 -47.7303 57.7137 65.5636 GPRESSURE: 48814500 638.321 388.986 26.7754 466.606 202.113 49.4683 -146.826 38.8314 71.5081 PRESSAVG: 48814500 46.1108 -3.77587 -22.5023 -3.77587 -30.1841 -45.4969 -22.5023 -45.4969 12.6611 GPRESSAVG: 48814500 46.1143 -3.2919 -24.4011 -2.00626 -30.3136 -46.8951 -20.4546 -44.3978 12.1287 TIMING: 48814500 CPU: 53751.5, 0.00844282/step Wall: 53751.5, 0.00844281/step, 2.78027 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48814500 1871.1253 10325.8511 6826.1223 91.8525 -67719.8304 -640.3715 0.0000 0.0000 21941.6473 -27303.6034 310.1164 -49245.2507 -27128.1977 309.3750 296.5829 303.9805 310827.8487 9.5293 9.3098 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 154.479 -29.5972 35.3187 -29.5972 202.493 162.489 35.3187 162.489 552.673 GPRESSURE: 48815000 106.296 79.0574 59.6575 -168.408 256.766 96.3077 -100.944 57.1543 543.944 PRESSAVG: 48815000 80.0464 -69.3648 -42.2823 -69.3648 -40.3705 0.610719 -42.2823 0.610719 -3.73937 GPRESSAVG: 48815000 80.2167 -70.7214 -44.5176 -70.0227 -40.538 0.490501 -42.2686 0.806936 -2.53841 TIMING: 48815000 CPU: 53755.7, 0.00843609/step Wall: 53755.7, 0.00843609/step, 2.77688 hours remaining, 3881.757812 MB of memory 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 1838.4348 10368.8710 6819.2908 72.6191 -67932.5945 -548.0353 0.0000 0.0000 22040.7389 -27340.6752 311.5169 -49381.4141 -27167.2790 310.0003 303.2149 302.3351 311067.0384 11.9788 12.3801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48815000 PRESSURE: 48815500 -110.963 313.038 -122.307 313.038 -63.0896 -131.761 -122.307 -131.761 346.112 GPRESSURE: 48815500 -14.735 415.259 -138.743 120.645 -108.158 -102.692 -109.706 -167.149 321.32 PRESSAVG: 48815500 59.0734 14.1429 -10.3313 14.1429 -30.9328 -2.84963 -10.3313 -2.84963 5.84041 GPRESSAVG: 48815500 58.3267 13.6813 -9.95418 14.5633 -29.0672 -2.17604 -10.5157 -2.52078 7.81634 TIMING: 48815500 CPU: 53759.9, 0.00845757/step Wall: 53759.9, 0.00845757/step, 2.78277 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48815500 1823.3701 10342.6271 6866.5705 76.0935 -67568.8394 -853.9406 0.0000 0.0000 21943.7480 -27370.3708 310.1461 -49314.1188 -27196.7602 309.6876 57.3533 66.1424 312335.9542 11.3270 12.3586 LDB: ============= START OF LOAD BALANCING ============== 53765.3 LDB: ============== END OF LOAD BALANCING =============== 53765.3 LDB: =============== DONE WITH MIGRATION ================ 53765.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53765.6 LDB: Largest compute 130 load 0.042174 is 14.1% of average load 0.299531 LDB: Average compute 0.010253 is 3.4% of average load 0.299531 LDB: TIME 53765.6 LOAD: AVG 0.299531 MAX 0.324274 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53765.6 LOAD: AVG 0.299531 MAX 0.324274 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53765.6 LOAD: AVG 0.299531 MAX 0.31594 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53765.6 LDB: =============== DONE WITH MIGRATION ================ 53765.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48816000 165.541 -142.805 158.801 -142.805 352.302 37.7246 158.801 37.7246 1085.73 GPRESSURE: 48816000 345.532 -68.6019 47.8843 39.4882 362.509 -125.099 71.1913 150.024 1036.61 PRESSAVG: 48816000 26.8456 4.27588 9.29505 4.27588 -18.564 -14.0511 9.29505 -14.0511 7.62876 GPRESSAVG: 48816000 28.5101 4.20474 10.7738 1.55378 -18.1875 -15.6204 9.56903 -14.9072 6.1071 TIMING: 48816000 CPU: 53764.1, 0.00849635/step Wall: 53764.1, 0.00849635/step, 2.79436 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48816000 1816.2941 10294.0700 6863.3434 80.0363 -68052.1162 -439.7160 0.0000 0.0000 21864.1761 -27573.9123 309.0214 -49438.0885 -27402.5909 309.2071 534.5254 581.5514 311112.2041 5.3034 5.4766 PRESSURE: 48816500 -115.851 105.113 -373.754 105.113 -228.935 -101.675 -373.754 -101.675 -173.793 GPRESSURE: 48816500 -21.1952 177.843 -434.108 127.534 -208.808 141.061 -371.96 -233.794 -215.167 PRESSAVG: 48816500 -20.1103 19.2773 5.94776 19.2773 2.39148 2.25487 5.94776 2.25487 15.4073 GPRESSAVG: 48816500 -17.7316 20.3775 4.10508 21.4375 3.20814 3.64007 6.29436 -0.213742 14.0626 TIMING: 48816500 CPU: 53768.4, 0.00846228/step Wall: 53768.4, 0.00846228/step, 2.78198 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48816500 1882.1292 10427.3728 6838.7644 88.3125 -67825.0758 -587.6950 0.0000 0.0000 21812.9229 -27363.2689 308.2970 -49176.1918 -27187.1627 310.0280 -172.8599 -148.3900 312211.5446 -0.7705 -0.1536 PRESSURE: 48817000 -3.57667 73.3231 -116.429 73.3231 101.513 -138.352 -116.429 -138.352 -261.56 GPRESSURE: 48817000 -3.73293 328.75 -37.8345 336.224 -42.3145 -35.2211 -11.1068 -155.084 -109.396 PRESSAVG: 48817000 -25.3539 43.6725 -9.29315 43.6725 -11.7824 -56.3327 -9.29315 -56.3327 9.67474 GPRESSAVG: 48817000 -26.9802 42.8897 -7.80873 41.3518 -10.3624 -58.2231 -9.71489 -54.1873 10.1083 TIMING: 48817000 CPU: 53772.6, 0.00840051/step Wall: 53772.6, 0.00840051/step, 2.7605 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48817000 1867.1398 10349.2468 6829.9921 85.5637 -67638.8834 -608.3773 0.0000 0.0000 21976.9135 -27138.4048 310.6148 -49115.3183 -26965.3742 310.4962 -54.5411 -51.8146 311809.5975 -9.1538 -9.0781 PRESSURE: 48817500 520.018 408.286 274.416 408.286 160.163 -212.255 274.416 -212.255 100.32 GPRESSURE: 48817500 629.564 165.865 318.732 395.738 120.122 -327.188 248.406 17.8692 15.5058 PRESSAVG: 48817500 14.7175 30.6927 -27.0134 30.6927 17.4873 -31.1357 -27.0134 -31.1357 -16.9273 GPRESSAVG: 48817500 15.542 29.952 -26.9411 30.5805 18.6702 -31.0765 -27.3011 -31.5443 -17.2782 TIMING: 48817500 CPU: 53776.8, 0.00841738/step Wall: 53776.8, 0.00841738/step, 2.76488 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48817500 1845.8848 10348.4878 6848.8075 76.7468 -67821.1097 -473.0159 0.0000 0.0000 21894.7747 -27279.4239 309.4539 -49174.1987 -27108.9603 310.9965 260.1670 255.0638 311958.5466 5.0925 5.6446 LDB: ============= START OF LOAD BALANCING ============== 53778.8 LDB: ============== END OF LOAD BALANCING =============== 53778.8 LDB: =============== DONE WITH MIGRATION ================ 53778.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53779.1 LDB: Largest compute 130 load 0.041859 is 13.9% of average load 0.300217 LDB: Average compute 0.010233 is 3.4% of average load 0.300217 LDB: TIME 53779.1 LOAD: AVG 0.300217 MAX 0.326124 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53779.1 LOAD: AVG 0.300217 MAX 0.326124 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53779.1 LOAD: AVG 0.300217 MAX 0.31644 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53779.1 LDB: =============== DONE WITH MIGRATION ================ 53779.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48818000 155.675 334.158 -59.3354 334.158 -16.5889 -387.076 -59.3354 -387.076 -44.1593 GPRESSURE: 48818000 217.781 89.7238 -155.439 154.598 -74.5827 -282.39 42.0144 -414.837 3.44375 PRESSAVG: 48818000 30.2024 51.0019 3.638 51.0019 2.85827 -50.44 3.638 -50.44 15.7714 GPRESSAVG: 48818000 29.8057 50.2147 6.63545 50.1037 3.02992 -50.2367 3.13923 -53.2022 15.8338 TIMING: 48818000 CPU: 53781, 0.0084667/step Wall: 53781, 0.0084667/step, 2.7799 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48818000 1866.0134 10392.2409 6841.7821 78.0870 -68028.3831 -366.9053 0.0000 0.0000 21723.9809 -27493.1840 307.0400 -49217.1649 -27327.1155 310.1248 31.6422 48.8806 311819.1654 16.2774 16.2231 PRESSURE: 48818500 9.88346 73.0955 -64.9932 73.0955 -385.582 375.718 -64.9932 375.718 -127.66 GPRESSURE: 48818500 -107.526 -80.4318 7.96583 21.3692 -238.407 561.932 71.8137 168.266 -91.6523 PRESSAVG: 48818500 3.07372 31.5279 33.5679 31.5279 -26.9649 42.666 33.5679 42.666 18.474 GPRESSAVG: 48818500 2.74264 30.4814 31.8582 31.1462 -27.3996 43.3064 34.1676 43.6075 20.62 TIMING: 48818500 CPU: 53785.2, 0.00839194/step Wall: 53785.2, 0.00839194/step, 2.75419 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48818500 1874.2680 10468.0628 6826.6131 79.7027 -67816.1943 -459.9460 0.0000 0.0000 21821.3534 -27206.1403 308.4162 -49027.4937 -27035.5908 310.2186 -167.7862 -145.8618 313121.0250 -1.8057 -1.3457 PRESSURE: 48819000 -118.002 113.33 301.651 113.33 -58.766 -43.2006 301.651 -43.2006 -174.114 GPRESSURE: 48819000 -114.175 89.0672 86.7431 80.7108 -41.3375 145.245 252.627 -239.934 -207.04 PRESSAVG: 48819000 29.3986 -24.3157 -30.7688 -24.3157 0.500185 -26.3708 -30.7688 -26.3708 -5.24441 GPRESSAVG: 48819000 28.7696 -23.0698 -29.5968 -25.2421 0.751095 -26.291 -31.4965 -25.977 -6.59867 TIMING: 48819000 CPU: 53789.4, 0.00839972/step Wall: 53789.4, 0.00839972/step, 2.75557 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48819000 1813.8973 10254.7397 6870.2700 85.9028 -67503.6241 -609.5098 0.0000 0.0000 21908.6488 -27179.6753 309.6500 -49088.3241 -26999.5904 310.7325 -116.9609 -120.8511 313114.9981 8.2181 7.6407 LDB: ============= START OF LOAD BALANCING ============== 53792.2 LDB: ============== END OF LOAD BALANCING =============== 53792.2 LDB: =============== DONE WITH MIGRATION ================ 53792.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53792.6 LDB: Largest compute 2942 load 0.042262 is 14.1% of average load 0.299381 LDB: Average compute 0.010204 is 3.4% of average load 0.299381 LDB: TIME 53792.6 LOAD: AVG 0.299381 MAX 0.327963 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53792.6 LOAD: AVG 0.299381 MAX 0.327963 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53792.6 LOAD: AVG 0.299381 MAX 0.315536 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53792.6 LDB: =============== DONE WITH MIGRATION ================ 53792.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48819500 -444.998 176.457 179.763 176.457 -264.097 4.71949 179.763 4.71949 -324.986 GPRESSURE: 48819500 -521.734 -278.774 145.143 -114.976 -273.543 -55.0472 48.5414 3.75451 -178.931 PRESSAVG: 48819500 -7.76031 24.8688 -62.5632 24.8688 -8.35929 21.6358 -62.5632 21.6358 -6.07753 GPRESSAVG: 48819500 -10.3758 23.5116 -60.1808 26.041 -7.92073 22.7229 -64.1451 21.6311 -4.8574 TIMING: 48819500 CPU: 53793.6, 0.00842967/step Wall: 53793.6, 0.00842966/step, 2.76423 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48819500 1923.6095 10362.2257 6873.1125 90.7529 -67756.5928 -507.9266 0.0000 0.0000 21882.1087 -27132.7101 309.2749 -49014.8189 -26962.4671 311.3595 -344.6937 -324.7359 311893.8327 -7.3990 -7.7180 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 46.3897 106.474 -145.922 106.474 -374.059 -109.765 -145.922 -109.765 309.183 GPRESSURE: 48820000 68.6494 239.595 -222.567 264.887 -284.059 -78.1716 -249.662 -88.5825 279.723 PRESSAVG: 48820000 -0.230636 55.9477 -60.2001 55.9477 11.6419 -15.5363 -60.2001 -15.5363 8.16846 GPRESSAVG: 48820000 -1.83954 55.0536 -61.9577 56.5165 13.0586 -16.0187 -58.0324 -14.1823 8.05151 TIMING: 48820000 CPU: 53797.9, 0.00847255/step Wall: 53797.9, 0.00847256/step, 2.77712 hours remaining, 3881.757812 MB of memory 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 1925.9490 10312.9965 6823.5348 80.6998 -67859.5691 -480.1230 0.0000 0.0000 22005.5068 -27191.0052 311.0190 -49196.5120 -27010.5430 310.8985 -6.1618 21.4380 312590.1020 6.5266 6.4235 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48820000 PRESSURE: 48820500 -459.283 50.2485 -193.006 50.2485 200.815 -304.634 -193.006 -304.634 487.055 GPRESSURE: 48820500 -434.296 -31.1786 -74.9946 -43.5992 234.786 -425.415 -305.399 -269.884 487.449 PRESSAVG: 48820500 3.369 4.83722 -15.3174 4.83722 -74.2733 14.8648 -15.3174 14.8648 -2.94855 GPRESSAVG: 48820500 2.14659 0.879451 -13.9197 6.9056 -74.8177 15.8379 -15.0263 15.0824 -2.27375 TIMING: 48820500 CPU: 53802.1, 0.00845297/step Wall: 53802.1, 0.00845297/step, 2.76952 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48820500 1905.8545 10414.3265 6864.8250 85.0695 -67800.9397 -606.2965 0.0000 0.0000 22024.4676 -27112.6932 311.2870 -49137.1607 -26953.5542 310.4649 76.1956 95.9799 311370.5028 -24.6176 -24.9816 LDB: ============= START OF LOAD BALANCING ============== 53805.7 LDB: ============== END OF LOAD BALANCING =============== 53805.7 LDB: =============== DONE WITH MIGRATION ================ 53805.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53806.1 LDB: Largest compute 2865 load 0.044792 is 14.9% of average load 0.299869 LDB: Average compute 0.010201 is 3.4% of average load 0.299869 LDB: TIME 53806.1 LOAD: AVG 0.299869 MAX 0.324038 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53806.1 LOAD: AVG 0.299869 MAX 0.324038 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53806.1 LOAD: AVG 0.299869 MAX 0.315831 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53806.1 LDB: =============== DONE WITH MIGRATION ================ 53806.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48821000 396.144 -95.6174 -64.716 -95.6174 457.759 -352.381 -64.716 -352.381 429.583 GPRESSURE: 48821000 329.725 -149.363 -112.469 -35.079 580.162 -273.715 -244.609 -85.2344 415.994 PRESSAVG: 48821000 -22.8349 -16.5839 4.09305 -16.5839 33.4457 12.3299 4.09305 12.3299 -6.58566 GPRESSAVG: 48821000 -23.6354 -15.6074 4.11693 -14.5394 31.6453 13.4855 3.89868 11.7615 -7.07707 TIMING: 48821000 CPU: 53806.3, 0.00839448/step Wall: 53806.3, 0.00839448/step, 2.74919 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48821000 1897.7969 10438.9639 6862.6443 77.3863 -67940.0448 -395.7009 0.0000 0.0000 21730.2183 -27328.7360 307.1281 -49058.9542 -27158.3850 310.9104 427.8288 441.9604 311399.8336 1.3417 0.3109 PRESSURE: 48821500 -79.266 193.467 6.68118 193.467 335.926 299.722 6.68118 299.722 17.432 GPRESSURE: 48821500 52.7278 124.826 -70.7326 116.836 279.189 178.071 90.7382 368.728 -23.0541 PRESSAVG: 48821500 32.3277 -11.0255 -11.9681 -11.0255 -7.39337 -6.79269 -11.9681 -6.79269 -2.67636 GPRESSAVG: 48821500 34.5521 -9.57824 -10.4423 -11.6825 -6.32692 -8.10924 -10.8628 -6.294 -2.39294 TIMING: 48821500 CPU: 53810.5, 0.00839405/step Wall: 53810.5, 0.00839405/step, 2.74789 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48821500 1843.3509 10430.8043 6762.9782 98.1078 -67781.9835 -636.4037 0.0000 0.0000 21936.2380 -27346.9080 310.0399 -49283.1460 -27186.0985 310.5363 91.3641 102.9543 313829.8803 7.4193 8.6108 PRESSURE: 48822000 483.338 10.7494 -782.196 10.7494 -115.703 -71.4683 -782.196 -71.4683 -443.026 GPRESSURE: 48822000 310.866 38.2527 -650.421 -130.837 122.085 -111.782 -917.391 -220.695 -458.745 PRESSAVG: 48822000 -103.659 -20.6569 17.0746 -20.6569 116.353 -65.9995 17.0746 -65.9995 -6.6196 GPRESSAVG: 48822000 -103.268 -20.2783 18.761 -17.2967 116.123 -66.8639 15.8487 -67.4881 -6.5982 TIMING: 48822000 CPU: 53814.7, 0.00848283/step Wall: 53814.7, 0.00848283/step, 2.77577 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48822000 1851.4686 10358.3886 6806.5534 94.3681 -67915.1764 -560.9139 0.0000 0.0000 21882.6702 -27482.6415 309.2828 -49365.3116 -27317.3276 309.6500 -25.1303 -8.5981 311658.2026 2.0247 2.0856 LDB: ============= START OF LOAD BALANCING ============== 53819.2 LDB: ============== END OF LOAD BALANCING =============== 53819.2 LDB: =============== DONE WITH MIGRATION ================ 53819.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53819.6 LDB: Largest compute 145 load 0.043568 is 14.5% of average load 0.299742 LDB: Average compute 0.010225 is 3.4% of average load 0.299742 LDB: TIME 53819.6 LOAD: AVG 0.299742 MAX 0.323803 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53819.6 LOAD: AVG 0.299742 MAX 0.323803 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53819.6 LOAD: AVG 0.299742 MAX 0.316113 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53819.6 LDB: =============== DONE WITH MIGRATION ================ 53819.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48822500 46.6277 58.8561 -327.514 58.8561 -346.084 -234.771 -327.514 -234.771 -494.254 GPRESSURE: 48822500 -37.8423 138.107 -231.994 -31.334 -265.257 -245.456 -271.306 -256.545 -419.306 PRESSAVG: 48822500 -36.6002 -22.7018 -56.8724 -22.7018 56.3406 16.1182 -56.8724 16.1182 16.5955 GPRESSAVG: 48822500 -36.062 -23.3414 -56.7719 -22.8293 54.4495 16.1681 -55.4852 16.9898 14.2208 TIMING: 48822500 CPU: 53819, 0.00849495/step Wall: 53819, 0.00849495/step, 2.77856 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48822500 1844.2148 10375.4863 6821.4558 95.9687 -67845.3017 -524.8778 0.0000 0.0000 22120.2773 -27112.7766 312.6411 -49233.0540 -26936.2809 310.3145 -264.5701 -240.8020 312349.7772 12.1120 10.8694 PRESSURE: 48823000 36.1797 -285.383 -4.06218 -285.383 -75.745 7.29899 -4.06218 7.29899 -158.459 GPRESSURE: 48823000 -164.04 -166.19 174.024 -203.876 89.8594 -209.949 -28.2405 168.093 -31.4577 PRESSAVG: 48823000 10.2032 -62.2052 -29.5914 -62.2052 -3.36964 27.7011 -29.5914 27.7011 14.2149 GPRESSAVG: 48823000 10.5324 -61.3463 -30.3056 -61.07 -3.25952 26.6302 -29.1501 25.6208 13.7081 TIMING: 48823000 CPU: 53823.2, 0.00841625/step Wall: 53823.2, 0.00841625/step, 2.75164 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48823000 1854.0523 10339.2576 6889.4700 82.0157 -67791.8698 -430.4733 0.0000 0.0000 22060.6668 -26996.8806 311.7986 -49057.5474 -26821.8737 311.8953 -66.0080 -35.2127 311902.7870 7.0161 6.9936 PRESSURE: 48823500 625.503 242.804 -223.434 242.804 -295.264 -35.133 -223.434 -35.133 22.9038 GPRESSURE: 48823500 526.431 423.581 -411.449 199.134 -159.765 106.444 -7.39526 -13.7944 66.7155 PRESSAVG: 48823500 -25.7082 -51.2111 35.3464 -51.2111 70.0647 -65.9807 35.3464 -65.9807 7.52152 GPRESSAVG: 48823500 -25.4652 -53.3345 33.272 -49.0003 70.2567 -65.2966 37.009 -65.4204 7.15573 TIMING: 48823500 CPU: 53827.4, 0.00846176/step Wall: 53827.4, 0.00846176/step, 2.76535 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48823500 1834.5632 10439.0262 6849.7536 81.6311 -67836.4865 -553.1202 0.0000 0.0000 21956.1239 -27228.5088 310.3210 -49184.6327 -27052.3927 311.2104 117.7142 144.4604 312231.8829 17.2927 17.3157 LDB: ============= START OF LOAD BALANCING ============== 53832.8 LDB: ============== END OF LOAD BALANCING =============== 53832.8 LDB: =============== DONE WITH MIGRATION ================ 53832.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53833.1 LDB: Largest compute 2865 load 0.041482 is 13.8% of average load 0.300041 LDB: Average compute 0.010248 is 3.4% of average load 0.300041 LDB: TIME 53833.1 LOAD: AVG 0.300041 MAX 0.323194 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53833.1 LOAD: AVG 0.300041 MAX 0.323194 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53833.1 LOAD: AVG 0.300041 MAX 0.316489 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53833.1 LDB: =============== DONE WITH MIGRATION ================ 53833.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48824000 479.81 -52.873 -424.945 -52.873 258.088 -270.067 -424.945 -270.067 -26.1249 GPRESSURE: 48824000 518.388 -8.51178 -303.339 90.6707 160.18 -170.146 -63.9348 -149.015 89.5858 PRESSAVG: 48824000 5.69758 -33.9536 -54.1541 -33.9536 -8.01954 -46.9466 -54.1541 -46.9466 -11.8079 GPRESSAVG: 48824000 4.26565 -34.2376 -52.4405 -33.7649 -6.5695 -47.4655 -55.4421 -45.1534 -10.7292 TIMING: 48824000 CPU: 53831.7, 0.00851421/step Wall: 53831.7, 0.00851421/step, 2.78131 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48824000 1842.2312 10358.5094 6819.9789 79.0508 -67738.0466 -620.7487 0.0000 0.0000 21855.2726 -27403.7524 308.8956 -49259.0250 -27233.5557 309.8836 237.2575 256.0513 311564.7605 -4.7100 -4.3443 PRESSURE: 48824500 525.065 -349.311 -380.53 -349.311 -117.022 199.585 -380.53 199.585 155.787 GPRESSURE: 48824500 441.214 -388.528 -443.401 -218.709 -92.3682 66.1025 -441.303 115.468 298.869 PRESSAVG: 48824500 -10.5795 63.0237 -24.6961 63.0237 -6.07974 24.3158 -24.6961 24.3158 -17.2721 GPRESSAVG: 48824500 -10.831 59.9372 -25.8774 60.4017 -5.91913 22.8959 -24.832 22.0208 -16.4345 TIMING: 48824500 CPU: 53835.9, 0.00841702/step Wall: 53835.9, 0.00841702/step, 2.74839 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48824500 1783.1469 10322.2011 6829.2901 78.1516 -67768.0888 -678.6629 0.0000 0.0000 21767.8743 -27666.0876 307.6603 -49433.9620 -27499.0221 309.4503 187.9433 215.9049 309498.6484 -11.3105 -11.0615 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: 48825000 -101.683 -226.999 -287.16 -226.999 117.472 -237.403 -287.16 -237.403 -156.227 GPRESSURE: 48825000 109.706 -263.546 -310.203 -284.358 123.665 -331.975 -342.456 -139.959 -247.373 PRESSAVG: 48825000 22.4966 -7.31245 -68.9456 -7.31245 44.9226 -39.4319 -68.9456 -39.4319 -10.9282 GPRESSAVG: 48825000 23.0653 -8.19892 -67.9827 -8.08307 45.6562 -38.9286 -66.9917 -39.3597 -12.1399 TIMING: 48825000 CPU: 53840.2, 0.00858261/step Wall: 53840.2, 0.00858261/step, 2.80127 hours remaining, 3881.757812 MB of memory 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 1921.6559 10307.0379 6810.9744 85.7032 -67834.5377 -624.3795 0.0000 0.0000 21875.4960 -27458.0498 309.1814 -49333.5458 -27283.6279 309.5750 -46.8129 -4.6674 310982.2103 18.8303 18.8605 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48825000 PRESSURE: 48825500 -531.119 -381.781 265.114 -381.781 -107.258 -198.326 265.114 -198.326 -253.131 GPRESSURE: 48825500 -462.331 -102.887 136.155 -313.678 -155.841 -23.5727 402.992 -70.0888 -290.499 PRESSAVG: 48825500 -14.5448 -72.718 -55.9793 -72.718 30.6077 -109.453 -55.9793 -109.453 -19.9043 GPRESSAVG: 48825500 -14.3574 -71.2265 -56.4624 -72.6959 29.4676 -108.368 -57.236 -109.799 -20.3402 TIMING: 48825500 CPU: 53844.4, 0.00849487/step Wall: 53844.4, 0.00849487/step, 2.77145 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48825500 1830.2788 10322.8957 6811.6510 88.4788 -67925.9530 -496.5993 0.0000 0.0000 21610.0768 -27759.1712 305.4301 -49369.2480 -27596.4411 307.9610 -297.1693 -302.8904 312590.5781 -1.2805 -1.7433 LDB: ============= START OF LOAD BALANCING ============== 53846.4 LDB: ============== END OF LOAD BALANCING =============== 53846.4 LDB: =============== DONE WITH MIGRATION ================ 53846.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53846.7 LDB: Largest compute 145 load 0.042284 is 14.1% of average load 0.299342 LDB: Average compute 0.010200 is 3.4% of average load 0.299342 LDB: TIME 53846.7 LOAD: AVG 0.299342 MAX 0.332591 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53846.7 LOAD: AVG 0.299342 MAX 0.332591 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53846.7 LOAD: AVG 0.299342 MAX 0.315774 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53846.7 LDB: =============== DONE WITH MIGRATION ================ 53846.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48826000 -681.014 -583.227 -128.816 -583.227 -385.411 370.068 -128.816 370.068 -282.758 GPRESSURE: 48826000 -720.885 -480.296 -200.541 -649.617 -270.594 152.149 -51.6963 299.117 -249.069 PRESSAVG: 48826000 9.59769 -14.3212 -14.2493 -14.3212 11.1597 -18.9793 -14.2493 -18.9793 -42.233 GPRESSAVG: 48826000 9.34735 -14.8609 -14.8424 -12.4942 12.7763 -18.573 -13.6108 -18.3928 -40.9352 TIMING: 48826000 CPU: 53848.7, 0.00846236/step Wall: 53848.7, 0.00846236/step, 2.75967 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48826000 1899.0329 10476.2240 6796.9486 71.5614 -67851.0409 -706.1968 0.0000 0.0000 21884.5182 -27428.9527 309.3090 -49313.4709 -27252.7638 308.7181 -449.7276 -413.5160 311233.6119 -7.1585 -6.2705 PRESSURE: 48826500 141.786 -36.4739 -177.99 -36.4739 398.433 -328.107 -177.99 -328.107 318.13 GPRESSURE: 48826500 219.58 45.7347 -254.465 -62.3261 429.728 -134.613 -167.592 -281.275 327.854 PRESSAVG: 48826500 -21.4526 -21.4368 44.2783 -21.4368 66.345 -85.8542 44.2783 -85.8542 23.851 GPRESSAVG: 48826500 -22.9354 -22.8305 45.2408 -21.3663 67.4977 -85.2227 43.7718 -85.9676 23.6704 TIMING: 48826500 CPU: 53852.9, 0.0084764/step Wall: 53852.9, 0.0084764/step, 2.76307 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48826500 1868.6359 10343.6746 6809.4505 86.8439 -68039.4154 -463.4636 0.0000 0.0000 21773.5873 -27620.6869 307.7411 -49394.2742 -27455.3390 309.1519 286.1160 325.7206 310396.6313 22.9145 22.7442 PRESSURE: 48827000 -250.387 68.3304 112.55 68.3304 424.927 519.752 112.55 519.752 734.353 GPRESSURE: 48827000 -308.768 172.252 204.577 -105.676 484.452 468.223 -39.4551 388.561 710.797 PRESSAVG: 48827000 -67.301 -14.9785 -41.717 -14.9785 69.3406 39.5795 -41.717 39.5795 5.39982 GPRESSAVG: 48827000 -68.086 -12.7459 -41.147 -17.1936 68.2228 37.1144 -38.7475 40.5474 5.58322 TIMING: 48827000 CPU: 53857.1, 0.00840797/step Wall: 53857.1, 0.00840797/step, 2.7396 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48827000 1881.6169 10384.5406 6781.9413 84.4203 -68400.6218 -282.7954 0.0000 0.0000 21838.2524 -27712.6457 308.6550 -49550.8980 -27537.0942 308.7951 302.9642 295.4935 310298.4787 2.4798 1.9067 LDB: ============= START OF LOAD BALANCING ============== 53859.9 LDB: ============== END OF LOAD BALANCING =============== 53859.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 53859.9 LDB: ============= START OF LOAD BALANCING ============== 53860.2 LDB: Largest compute 89 load 0.040906 is 13.6% of average load 0.300685 LDB: Average compute 0.010238 is 3.4% of average load 0.300685 LDB: TIME 53860.2 LOAD: AVG 0.300685 MAX 0.327885 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53860.3 LOAD: AVG 0.300685 MAX 0.327885 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53860.3 LOAD: AVG 0.300685 MAX 0.31716 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53860.3 LDB: =============== DONE WITH MIGRATION ================ 53860.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48827500 -1125.16 -142.87 -88.8656 -142.87 -396.071 61.673 -88.8656 61.673 -976.147 GPRESSURE: 48827500 -1135.11 -220.309 15.5267 -73.4726 -280.906 -35.0765 -163.277 234.069 -980.117 PRESSAVG: 48827500 15.8353 8.54709 25.3301 8.54709 29.2604 66.8636 25.3301 66.8636 11.597 GPRESSAVG: 48827500 16.7443 8.84358 25.4698 8.63777 30.0917 66.0815 26.9732 63.5096 10.2296 TIMING: 48827500 CPU: 53861.3, 0.00845526/step Wall: 53861.3, 0.00845526/step, 2.75383 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48827500 1899.0125 10396.8053 6786.9840 83.7312 -67621.0560 -800.3628 0.0000 0.0000 22001.8051 -27253.0808 310.9666 -49254.8858 -27087.7977 309.5062 -832.4583 -798.7111 311631.5875 18.8975 19.0218 PRESSURE: 48828000 -417.705 -114.732 21.0963 -114.732 267.793 261.597 21.0963 261.597 278.918 GPRESSURE: 48828000 -402.977 -86.0969 191.467 65.6479 311.082 229.481 50.3739 248.68 316.257 PRESSAVG: 48828000 -98.7292 -14.2325 8.37168 -14.2325 82.9157 29.3683 8.37168 29.3683 0.685033 GPRESSAVG: 48828000 -98.7183 -13.1477 10.2846 -14.4038 82.8286 33.79 9.58153 31.4565 0.280774 TIMING: 48828000 CPU: 53865.5, 0.00844393/step Wall: 53865.5, 0.00844393/step, 2.74897 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48828000 1863.3220 10328.6631 6833.1006 83.9312 -67795.6451 -617.1520 0.0000 0.0000 21926.3124 -27377.4677 309.8997 -49303.7802 -27206.7450 310.5931 43.0022 74.7875 311512.6774 -5.0428 -5.2030 PRESSURE: 48828500 111.235 -114.193 -295.992 -114.193 -48.0746 78.5862 -295.992 78.5862 -141.987 GPRESSURE: 48828500 142.796 -75.469 -202.138 -139.35 157.29 132.494 -342.741 119.317 -299.36 PRESSAVG: 48828500 47.6161 -53.5789 19.0692 -53.5789 -16.9096 55.5713 19.0692 55.5713 -4.1666 GPRESSAVG: 48828500 48.9308 -54.2061 16.4367 -52.2711 -16.5901 54.8605 18.4741 55.0716 -5.72408 TIMING: 48828500 CPU: 53869.8, 0.00842467/step Wall: 53869.8, 0.00842467/step, 2.74153 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48828500 1883.1991 10353.2334 6792.1212 94.0194 -67991.5003 -426.6931 0.0000 0.0000 21948.9402 -27346.6801 310.2195 -49295.6203 -27173.5995 309.8281 -26.2752 0.2419 311935.1539 8.8466 8.8722 LDB: ============= START OF LOAD BALANCING ============== 53873.4 LDB: ============== END OF LOAD BALANCING =============== 53873.4 LDB: =============== DONE WITH MIGRATION ================ 53873.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53873.8 LDB: Largest compute 140 load 0.044803 is 15.0% of average load 0.299535 LDB: Average compute 0.010199 is 3.4% of average load 0.299535 LDB: TIME 53873.8 LOAD: AVG 0.299535 MAX 0.334757 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53873.8 LOAD: AVG 0.299535 MAX 0.334757 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53873.8 LOAD: AVG 0.299535 MAX 0.315521 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53873.8 LDB: =============== DONE WITH MIGRATION ================ 53873.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48829000 499.788 23.6587 -105.268 23.6587 32.4794 7.66135 -105.268 7.66135 -581.211 GPRESSURE: 48829000 345.3 146.376 -186.825 -188.783 88.48 150.735 44.0362 110.463 -509.517 PRESSAVG: 48829000 -30.4902 10.7134 8.05005 10.7134 37.2731 56.2103 8.05005 56.2103 1.78501 GPRESSAVG: 48829000 -30.8567 11.255 8.50243 10.0015 36.9565 56.1012 9.39071 55.6328 0.714682 TIMING: 48829000 CPU: 53874, 0.00848236/step Wall: 53874, 0.00848236/step, 2.75912 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48829000 1924.1425 10498.2164 6815.9898 78.3227 -67774.1921 -639.7147 0.0000 0.0000 21779.3428 -27317.8926 307.8224 -49097.2355 -27146.8804 310.2259 -16.3144 -25.2455 311990.1103 2.8560 2.2715 PRESSURE: 48829500 -46.0725 -137.578 163.981 -137.578 -509.32 174.004 163.981 174.004 773.911 GPRESSURE: 48829500 42.5884 13.4132 200.3 -186.066 -367.435 -36.208 258.84 264.451 715.127 PRESSAVG: 48829500 -3.33032 -1.34846 10.7841 -1.34846 -65.4638 32.9528 10.7841 32.9528 -2.15729 GPRESSAVG: 48829500 -2.18821 -1.01201 12.3338 0.652856 -66.3517 32.2886 9.98222 32.6064 -0.897786 TIMING: 48829500 CPU: 53878.2, 0.00843841/step Wall: 53878.2, 0.00843841/step, 2.74366 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48829500 1868.8429 10307.2370 6840.5202 88.4650 -67851.3426 -593.7185 0.0000 0.0000 22030.9908 -27309.0053 311.3791 -49339.9961 -27135.6441 309.6178 72.8396 130.0935 312149.2070 -23.6505 -23.1459 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 794.57 -315.931 109.36 -315.931 63.8308 165.273 109.36 165.273 641.828 GPRESSURE: 48830000 505.944 -469.672 -102.094 -241.65 237.182 60.0933 81.9285 274.467 793.933 PRESSAVG: 48830000 -16.3087 -11.7779 -8.85651 -11.7779 -7.15643 70.3293 -8.85651 70.3293 -19.5498 GPRESSAVG: 48830000 -16.9087 -13.2725 -8.31479 -8.63966 -6.57984 71.1878 -9.50063 68.9034 -19.448 TIMING: 48830000 CPU: 53882.4, 0.00845926/step Wall: 53882.4, 0.00845926/step, 2.74926 hours remaining, 3881.757812 MB of memory 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 1891.2966 10480.5253 6818.9003 94.1124 -67972.4390 -346.8046 0.0000 0.0000 21865.8853 -27168.5237 309.0456 -49034.4089 -26991.1270 310.2774 500.0763 512.3533 311371.3682 -14.3383 -14.3122 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48830000 LDB: ============= START OF LOAD BALANCING ============== 53887 LDB: ============== END OF LOAD BALANCING =============== 53887 LDB: =============== DONE WITH MIGRATION ================ 53887 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53887.3 LDB: Largest compute 3196 load 0.041081 is 13.6% of average load 0.301112 LDB: Average compute 0.010253 is 3.4% of average load 0.301112 LDB: TIME 53887.3 LOAD: AVG 0.301112 MAX 0.320971 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53887.3 LOAD: AVG 0.301112 MAX 0.320971 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53887.3 LOAD: AVG 0.301112 MAX 0.31755 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53887.3 LDB: =============== DONE WITH MIGRATION ================ 53887.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48830500 -587.638 59.1255 -35.149 59.1255 -5.55086 -29.6106 -35.149 -29.6106 -581.798 GPRESSURE: 48830500 -477.617 137.454 -66.8939 103.538 -159.794 52.0872 31.3094 43.1817 -437.416 PRESSAVG: 48830500 -45.6766 26.7204 29.7993 26.7204 46.293 66.9694 29.7993 66.9694 -11.8215 GPRESSAVG: 48830500 -45.7452 25.7446 29.0946 26.1237 45.9503 67.99 31.6814 68.7568 -11.2985 TIMING: 48830500 CPU: 53886.7, 0.00848127/step Wall: 53886.7, 0.00848127/step, 2.75523 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48830500 1846.2478 10466.7076 6855.9117 89.6780 -67886.0268 -640.8854 0.0000 0.0000 21884.7771 -27383.5901 309.3126 -49268.3672 -27203.8518 309.9400 -391.6622 -358.2756 311595.0493 -3.7350 -3.6978 PRESSURE: 48831000 69.9049 -49.9118 -18.1569 -49.9118 -521.422 -361.291 -18.1569 -361.291 -252.764 GPRESSURE: 48831000 39.5759 -164.759 61.9827 -61.8936 -580.16 -445.366 -18.873 -195.61 -135.289 PRESSAVG: 48831000 40.7406 -6.95418 20.9957 -6.95418 13.2214 14.0177 20.9957 14.0177 0.863267 GPRESSAVG: 48831000 40.1902 -6.01703 22.2773 -7.4934 15.5666 13.8508 24.643 13.4435 0.477125 TIMING: 48831000 CPU: 53890.9, 0.00842913/step Wall: 53890.9, 0.00842913/step, 2.73713 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48831000 1872.9098 10477.7398 6826.4597 76.8614 -67980.3838 -474.6556 0.0000 0.0000 21908.7916 -27292.2771 309.6520 -49201.0687 -27124.9352 310.1684 -234.7603 -225.2912 311721.6556 18.2751 18.7447 PRESSURE: 48831500 179.986 -48.7664 330.87 -48.7664 283.354 -30.3427 330.87 -30.3427 97.2333 GPRESSURE: 48831500 108.013 -3.49077 311.582 -48.3825 368.951 85.8537 359.38 -20.3436 111.692 PRESSAVG: 48831500 -29.4848 -11.7395 -7.84721 -11.7395 -2.48686 -3.55525 -7.84721 -3.55525 3.38378 GPRESSAVG: 48831500 -28.3707 -10.9971 -10.7803 -13.6612 -5.32433 -4.194 -10.0919 -4.3725 4.34691 TIMING: 48831500 CPU: 53895.1, 0.00840116/step Wall: 53895.1, 0.00840116/step, 2.72688 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48831500 1843.9609 10360.7630 6895.2149 80.0871 -68184.4603 -395.0299 0.0000 0.0000 21928.2900 -27471.1743 309.9276 -49399.4644 -27294.4203 309.5629 186.8578 196.2186 310721.6670 -9.5293 -9.7827 LDB: ============= START OF LOAD BALANCING ============== 53900.4 LDB: ============== END OF LOAD BALANCING =============== 53900.4 LDB: =============== DONE WITH MIGRATION ================ 53900.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53900.8 LDB: Largest compute 3236 load 0.041388 is 13.7% of average load 0.301627 LDB: Average compute 0.010286 is 3.4% of average load 0.301627 LDB: TIME 53900.8 LOAD: AVG 0.301627 MAX 0.324876 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53900.8 LOAD: AVG 0.301627 MAX 0.324876 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53900.8 LOAD: AVG 0.301627 MAX 0.318115 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53900.8 LDB: =============== DONE WITH MIGRATION ================ 53900.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48832000 541.201 -15.4296 -4.11321 -15.4296 110.803 -73.0915 -4.11321 -73.0915 -105.143 GPRESSURE: 48832000 543.897 27.713 124.204 24.9908 162.471 -8.51927 0.266075 17.0638 -90.4141 PRESSAVG: 48832000 11.1978 14.5176 -58.4343 14.5176 62.7342 -3.92416 -58.4343 -3.92416 25.4789 GPRESSAVG: 48832000 9.99619 16.0932 -57.8332 14.1519 62.9072 -7.21445 -60.3989 -5.95683 27.1276 TIMING: 48832000 CPU: 53899.3, 0.00847636/step Wall: 53899.3, 0.00847636/step, 2.75011 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48832000 1853.1885 10373.4104 6857.5670 85.5693 -67835.3803 -700.0771 0.0000 0.0000 21835.5300 -27530.1921 308.6166 -49365.7221 -27354.9831 309.1573 182.2868 205.3180 309984.7563 33.1370 33.3437 PRESSURE: 48832500 143.659 -200.062 53.8126 -200.062 87.5043 -164.003 53.8126 -164.003 -37.1828 GPRESSURE: 48832500 -22.1504 -76.7784 51.4879 20.8884 184.097 -222.522 170.116 -177.485 108.441 PRESSAVG: 48832500 -58.8266 -1.10357 15.6394 -1.10357 104.788 -6.56613 15.6394 -6.56613 -3.67111 GPRESSAVG: 48832500 -57.8714 0.52938 15.306 -0.357502 103.79 -7.05982 17.2496 -6.66814 -2.96817 TIMING: 48832500 CPU: 53903.6, 0.00846386/step Wall: 53903.6, 0.00846386/step, 2.74488 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48832500 1849.4045 10284.3161 6804.6756 82.1641 -67934.6734 -584.3542 0.0000 0.0000 22054.1173 -27444.3499 311.7060 -49498.4672 -27271.9540 310.1409 64.6603 90.1292 310713.0913 14.0969 14.3167 PRESSURE: 48833000 44.444 102.896 -263.445 102.896 364.899 81.3644 -263.445 81.3644 791.815 GPRESSURE: 48833000 157.897 176.442 -140.229 45.9149 280.829 46.2256 -357.245 120.836 820.703 PRESSAVG: 48833000 31.7493 -2.17158 4.58147 -2.17158 -14.2294 75.7812 4.58147 75.7812 0.193175 GPRESSAVG: 48833000 33.2249 -4.82753 5.11382 -1.93036 -14.5083 76.9574 4.60405 75.0553 -1.2363 TIMING: 48833000 CPU: 53907.8, 0.00843602/step Wall: 53907.8, 0.00843602/step, 2.73468 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48833000 1875.0991 10327.0405 6848.7549 78.2537 -67942.0977 -450.2485 0.0000 0.0000 22028.7621 -27234.4359 311.3476 -49263.1980 -27054.2245 310.4021 400.3861 419.8097 310503.0244 5.9043 5.8268 PRESSURE: 48833500 -548.578 193.211 -212.648 193.211 -112.436 63.052 -212.648 63.052 311.784 GPRESSURE: 48833500 -485.849 -60.5151 -87.8575 131.168 9.0711 237.176 -229.16 -73.3939 204.462 PRESSAVG: 48833500 54.3882 -22.2997 -72.9523 -22.2997 14.527 85.3468 -72.9523 85.3468 10.6392 GPRESSAVG: 48833500 53.6148 -18.4715 -74.4851 -22.8812 13.228 82.3719 -73.9176 85.515 11.5526 TIMING: 48833500 CPU: 53912, 0.0084703/step Wall: 53912, 0.0084703/step, 2.74461 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48833500 1856.8134 10433.7119 6838.8589 83.3853 -67756.1916 -642.3335 0.0000 0.0000 21611.0306 -27574.7250 305.4436 -49185.7556 -27400.4381 308.8086 -116.4096 -90.7720 312141.5740 26.5182 26.1318 LDB: ============= START OF LOAD BALANCING ============== 53914 LDB: ============== END OF LOAD BALANCING =============== 53914 LDB: =============== DONE WITH MIGRATION ================ 53914 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53914.3 LDB: Largest compute 1414 load 0.042410 is 14.1% of average load 0.299727 LDB: Average compute 0.010224 is 3.4% of average load 0.299727 LDB: TIME 53914.3 LOAD: AVG 0.299727 MAX 0.320301 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53914.3 LOAD: AVG 0.299727 MAX 0.320301 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53914.3 LOAD: AVG 0.299727 MAX 0.316069 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53914.3 LDB: =============== DONE WITH MIGRATION ================ 53914.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48834000 -182.051 63.4664 182.783 63.4664 487.23 387.141 182.783 387.141 55.3207 GPRESSURE: 48834000 -41.9512 -42.5396 24.7098 188.653 507.193 384.707 -42.4735 428.164 -86.6136 PRESSAVG: 48834000 -79.6166 -46.5987 -38.953 -46.5987 28.3965 -63.2356 -38.953 -63.2356 21.7829 GPRESSAVG: 48834000 -76.601 -46.5095 -39.3945 -46.045 28.3172 -64.3167 -35.788 -63.9071 20.7849 TIMING: 48834000 CPU: 53916.3, 0.00846871/step Wall: 53916.3, 0.00846871/step, 2.74292 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48834000 1850.9341 10401.0330 6891.6459 87.7698 -67963.3421 -395.3623 0.0000 0.0000 21929.8847 -27197.4370 309.9501 -49127.3217 -27030.7709 308.5777 120.1664 126.2096 310813.9403 -9.8124 -9.1663 PRESSURE: 48834500 694.132 237.624 124.487 237.624 -130.052 -162.002 124.487 -162.002 276.494 GPRESSURE: 48834500 660.115 104.757 46.0326 112.805 -92.2221 -85.0645 91.8554 -324.777 296.295 PRESSAVG: 48834500 -83.8738 -89.88 -0.0137484 -89.88 32.0181 14.6536 -0.0137484 14.6536 -4.94091 GPRESSAVG: 48834500 -82.5454 -90.7638 -0.880679 -89.6341 30.3095 14.0948 0.999537 15.5205 -2.73838 TIMING: 48834500 CPU: 53920.5, 0.00844513/step Wall: 53920.5, 0.00844513/step, 2.73411 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48834500 1825.2817 10197.5828 6866.4956 88.2869 -67809.4667 -464.8818 0.0000 0.0000 21862.3106 -27434.3909 308.9951 -49296.7015 -27263.4228 309.3281 280.1913 288.0625 312073.8082 -18.9322 -18.3248 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: 48835000 356.156 -149.745 211.665 -149.745 153.516 -121.657 211.665 -121.657 362.188 GPRESSURE: 48835000 394.904 -136.028 238.956 -116.469 234.749 -105.598 199.19 78.9158 318.06 PRESSAVG: 48835000 -86.8311 -47.064 -7.80468 -47.064 54.1248 6.91409 -7.80468 6.91409 -4.2213 GPRESSAVG: 48835000 -86.3504 -45.1767 -7.83539 -50.8255 53.415 6.46357 -5.90606 6.71584 -1.4092 TIMING: 48835000 CPU: 53924.7, 0.00843142/step Wall: 53924.7, 0.00843142/step, 2.7285 hours remaining, 3881.757812 MB of memory 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 1882.1057 10435.7425 6843.6900 80.6776 -68127.0360 -474.6274 0.0000 0.0000 21950.2344 -27409.2131 310.2378 -49359.4475 -27236.6130 309.6517 290.6199 315.9041 309726.0641 -12.3092 -11.4482 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48835000 LDB: ============= START OF LOAD BALANCING ============== 53927.5 LDB: ============== END OF LOAD BALANCING =============== 53927.5 LDB: =============== DONE WITH MIGRATION ================ 53927.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53927.8 LDB: Largest compute 2961 load 0.044345 is 14.7% of average load 0.301193 LDB: Average compute 0.010255 is 3.4% of average load 0.301193 LDB: TIME 53927.9 LOAD: AVG 0.301193 MAX 0.328023 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53927.9 LOAD: AVG 0.301193 MAX 0.328023 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53927.9 LOAD: AVG 0.301193 MAX 0.317331 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53927.9 LDB: =============== DONE WITH MIGRATION ================ 53927.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48835500 -197.106 -149.226 -419.625 -149.226 -634.866 39.625 -419.625 39.625 -239.894 GPRESSURE: 48835500 -120.245 -73.784 -246.571 -74.0396 -654.983 79.7498 -341.491 1.68862 -265.172 PRESSAVG: 48835500 5.92123 -20.2679 3.09508 -20.2679 26.7313 12.0659 3.09508 12.0659 23.2646 GPRESSAVG: 48835500 6.75572 -21.6648 2.52749 -18.1723 25.322 13.1149 3.72421 10.4102 22.6364 TIMING: 48835500 CPU: 53928.9, 0.00841545/step Wall: 53928.9, 0.00841545/step, 2.72217 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48835500 1869.2430 10381.5227 6870.4837 90.7419 -67996.5446 -581.2394 0.0000 0.0000 21647.5187 -27718.2741 305.9593 -49365.7928 -27550.6529 308.3424 -357.2888 -346.7999 311438.0513 18.6390 18.2380 PRESSURE: 48836000 -280.515 79.4953 520.079 79.4953 69.9144 230.651 520.079 230.651 147.086 GPRESSURE: 48836000 -286.545 -46.4954 454.335 -72.302 76.3712 252.538 468.644 47.6003 175.062 PRESSAVG: 48836000 73.1915 -18.2101 22.9217 -18.2101 -79.6452 -57.8631 22.9217 -57.8631 -2.08939 GPRESSAVG: 48836000 71.6727 -19.444 23.7215 -17.1841 -77.8518 -57.4596 25.2022 -56.6789 -2.63478 TIMING: 48836000 CPU: 53933.1, 0.00840835/step Wall: 53933.1, 0.00840835/step, 2.7187 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48836000 1884.4217 10244.6288 6820.7980 85.8085 -67880.5400 -551.7808 0.0000 0.0000 22097.1441 -27299.5196 312.3141 -49396.6637 -27129.5935 308.8881 -21.1714 -11.7039 312498.4981 -2.8477 -2.9379 PRESSURE: 48836500 -289.25 493.272 -26.1879 493.272 85.2086 55.1252 -26.1879 55.1252 -119.871 GPRESSURE: 48836500 -209.727 318.223 13.6175 417.264 87.8067 116.921 -67.7322 143.776 -126 PRESSAVG: 48836500 21.5149 4.38938 -19.1865 4.38938 -0.969475 -60.6541 -19.1865 -60.6541 0.450162 GPRESSAVG: 48836500 22.0095 2.35301 -19.7978 3.58102 -1.81796 -61.7035 -21.3959 -58.0529 1.00693 TIMING: 48836500 CPU: 53937.3, 0.00837688/step Wall: 53937.3, 0.00837688/step, 2.70736 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48836500 1821.3179 10146.1208 6868.3080 94.8001 -67882.8783 -359.7568 0.0000 0.0000 21823.6822 -27488.4061 308.4491 -49312.0883 -27315.9022 310.4569 -107.9708 -82.6399 312499.3744 6.9985 7.0661 LDB: ============= START OF LOAD BALANCING ============== 53940.9 LDB: ============== END OF LOAD BALANCING =============== 53940.9 LDB: =============== DONE WITH MIGRATION ================ 53940.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53941.3 LDB: Largest compute 89 load 0.041564 is 13.9% of average load 0.300023 LDB: Average compute 0.010235 is 3.4% of average load 0.300023 LDB: TIME 53941.3 LOAD: AVG 0.300023 MAX 0.320895 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53941.3 LOAD: AVG 0.300023 MAX 0.320895 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53941.3 LOAD: AVG 0.300023 MAX 0.316514 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53941.3 LDB: =============== DONE WITH MIGRATION ================ 53941.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48837000 -214.13 312.859 482.606 312.859 -134.773 181.824 482.606 181.824 220.036 GPRESSURE: 48837000 -251.65 585.149 461.241 290.958 -53.8235 164.766 378.027 65.8469 216.393 PRESSAVG: 48837000 -88.531 -8.69742 53.7344 -8.69742 58.4025 26.6142 53.7344 26.6142 -25.3945 GPRESSAVG: 48837000 -88.7932 -7.32799 55.6173 -9.86237 57.8016 27.5649 53.4475 26.5754 -25.214 TIMING: 48837000 CPU: 53941.5, 0.00841278/step Wall: 53941.5, 0.00841278/step, 2.71779 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48837000 1797.2837 10386.2909 6900.9214 79.4117 -67610.5313 -685.5642 0.0000 0.0000 22008.5135 -27123.6743 311.0615 -49132.1878 -26951.5305 309.5236 -42.9556 -29.6934 311979.9601 -18.5077 -18.7352 PRESSURE: 48837500 -101.221 224.489 -185.581 224.489 73.5209 144.576 -185.581 144.576 -500.643 GPRESSURE: 48837500 -186.801 142.9 -113.453 263.954 72.3664 140.503 -19.7198 47.2934 -397.438 PRESSAVG: 48837500 -50.0857 34.3359 53.736 34.3359 64.9469 29.4186 53.736 29.4186 -31.8561 GPRESSAVG: 48837500 -49.0994 33.7462 54.2693 34.9328 63.0633 29.1681 57.2746 29.7115 -32.6923 TIMING: 48837500 CPU: 53945.7, 0.00838205/step Wall: 53945.7, 0.00838205/step, 2.7067 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48837500 1876.7366 10390.2508 6862.7725 80.2015 -67751.4520 -613.6096 0.0000 0.0000 21886.3194 -27268.7808 309.3344 -49155.1002 -27100.7454 311.7285 -176.1144 -170.6245 311634.0808 -5.6650 -6.2428 PRESSURE: 48838000 315.791 124.534 201.335 124.534 784.075 -385.733 201.335 -385.733 -173.768 GPRESSURE: 48838000 430.065 137.301 32.7226 64.8514 715.043 -266.914 -26.8274 -216.884 -187.341 PRESSAVG: 48838000 -62.6925 6.17388 19.6554 6.17388 94.4475 44.6638 19.6554 44.6638 42.3406 GPRESSAVG: 48838000 -65.0679 6.39755 19.1765 5.89289 97.4601 46.0677 20.5614 46.6034 42.2135 TIMING: 48838000 CPU: 53949.9, 0.00845636/step Wall: 53949.9, 0.00845636/step, 2.72953 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48838000 1852.7953 10379.5780 6808.8973 89.8306 -67868.3898 -574.6411 0.0000 0.0000 21969.1614 -27342.7682 310.5053 -49311.9296 -27164.5031 310.3263 308.6993 319.2556 310630.5345 24.6985 24.8686 LDB: ============= START OF LOAD BALANCING ============== 53954.4 LDB: ============== END OF LOAD BALANCING =============== 53954.4 LDB: =============== DONE WITH MIGRATION ================ 53954.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53954.8 LDB: Largest compute 130 load 0.044413 is 14.8% of average load 0.300594 LDB: Average compute 0.010241 is 3.4% of average load 0.300594 LDB: TIME 53954.8 LOAD: AVG 0.300594 MAX 0.332621 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53954.8 LOAD: AVG 0.300594 MAX 0.332621 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53954.8 LOAD: AVG 0.300594 MAX 0.316868 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53954.8 LDB: =============== DONE WITH MIGRATION ================ 53954.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48838500 -516.46 -309.324 154.124 -309.324 -514.649 -96.6128 154.124 -96.6128 -117.295 GPRESSURE: 48838500 -596.03 -95.7507 380.124 -133.424 -385.695 -221.44 164.889 -177.538 -70.0476 PRESSAVG: 48838500 -35.1835 -9.87633 18.9074 -9.87633 1.50901 9.82655 18.9074 9.82655 -26.8494 GPRESSAVG: 48838500 -34.8407 -10.0013 19.8218 -8.1389 0.388177 9.31953 16.7335 9.31081 -28.7325 TIMING: 48838500 CPU: 53954.2, 0.00853349/step Wall: 53954.2, 0.00853349/step, 2.75324 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48838500 1915.2739 10453.3567 6791.7346 76.7553 -67651.3488 -738.7584 0.0000 0.0000 21953.5830 -27199.4036 310.2851 -49152.9866 -27021.0151 310.2706 -382.8014 -350.5912 310319.9193 -20.1746 -21.0617 PRESSURE: 48839000 370.702 -262.82 248.222 -262.82 251.216 54.2386 248.222 54.2386 324.96 GPRESSURE: 48839000 462.149 -417.203 97.8603 -62.2096 231.448 -3.84051 446.892 150.688 256.502 PRESSAVG: 48839000 -53.6111 -57.1166 22.7578 -57.1166 63.2357 36.9841 22.7578 36.9841 5.18651 GPRESSAVG: 48839000 -50.9729 -58.8443 20.8051 -57.8099 62.4971 36.1558 25.3866 37.5112 5.05676 TIMING: 48839000 CPU: 53958.4, 0.00839866/step Wall: 53958.4, 0.00839866/step, 2.70857 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48839000 1930.9809 10293.5038 6799.6659 81.1938 -68064.8980 -348.8936 0.0000 0.0000 22107.9170 -27200.5303 312.4664 -49308.4473 -27023.1672 311.5576 315.6259 316.7000 310016.6592 4.9370 5.5270 PRESSURE: 48839500 -134.453 -326.614 -320.904 -326.614 -516.733 -231.449 -320.904 -231.449 -113.342 GPRESSURE: 48839500 -126.316 -465.173 -260.823 -236.324 -508.631 -165.68 -87.6244 -41.4586 -21.4183 PRESSAVG: 48839500 -12.5189 -31.4208 -4.89254 -31.4208 26.9776 26.125 -4.89254 26.125 50.2808 GPRESSAVG: 48839500 -14.0659 -31.3156 -5.97209 -30.2222 27.5718 26.1109 -1.87259 26.0578 51.3991 TIMING: 48839500 CPU: 53962.6, 0.00837877/step Wall: 53962.6, 0.00837877/step, 2.70099 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48839500 1875.0196 10348.1757 6769.3151 82.8481 -67722.2856 -762.7846 0.0000 0.0000 21794.8505 -27614.8613 308.0416 -49409.7118 -27454.8302 309.7244 -254.8428 -218.7886 311713.3862 21.5799 21.6350 LDB: ============= START OF LOAD BALANCING ============== 53967.9 LDB: ============== END OF LOAD BALANCING =============== 53967.9 LDB: =============== DONE WITH MIGRATION ================ 53967.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53968.2 LDB: Largest compute 2939 load 0.042251 is 14.0% of average load 0.300874 LDB: Average compute 0.010237 is 3.4% of average load 0.300874 LDB: TIME 53968.2 LOAD: AVG 0.300874 MAX 0.323387 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53968.2 LOAD: AVG 0.300874 MAX 0.323387 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53968.2 LOAD: AVG 0.300874 MAX 0.31738 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53968.2 LDB: =============== DONE WITH MIGRATION ================ 53968.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48840000 WRITING COORDINATES TO RESTART FILE AT STEP 48840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48840000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48840000 378.933 -223.605 -76.6556 -223.605 -295.37 -84.6988 -76.6556 -84.6988 462.348 GPRESSURE: 48840000 452.851 -258.938 -56.8448 55.8076 -234.727 -208.554 -122.858 48.1919 398.006 PRESSAVG: 48840000 20.5598 -39.8093 7.59236 -39.8093 2.76488 9.79346 7.59236 9.79346 -10.4942 GPRESSAVG: 48840000 19.2613 -39.5917 8.30585 -37.6066 3.16596 9.79559 4.00498 7.21214 -9.66488 TIMING: 48840000 CPU: 53966.8, 0.0084414/step Wall: 53966.8, 0.0084414/step, 2.72001 hours remaining, 3881.757812 MB of memory 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 1805.7778 10214.5883 6847.9222 86.5772 -67480.4889 -716.3586 0.0000 0.0000 21958.7406 -27283.2414 310.3580 -49241.9820 -27110.4821 308.8883 181.9701 205.3766 311407.8717 4.2768 4.2541 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48840000 PRESSURE: 48840500 758.984 41.1381 7.0538 41.1381 376.249 -25.6318 7.0538 -25.6318 -59.3729 GPRESSURE: 48840500 742.758 -3.60577 90.9821 40.2094 305.09 -25.2933 -89.7939 -179.341 97.6306 PRESSAVG: 48840500 -36.7648 -27.5398 -32.6607 -27.5398 72.1059 12.9433 -32.6607 12.9433 -10.3045 GPRESSAVG: 48840500 -36.0185 -28.0727 -33.4497 -29.3628 71.7372 13.0335 -31.6574 13.7578 -10.8142 TIMING: 48840500 CPU: 53971, 0.00847462/step Wall: 53971, 0.00847462/step, 2.72953 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48840500 1831.5467 10330.5476 6882.8975 91.6928 -67590.2816 -581.7677 0.0000 0.0000 21983.2837 -27052.0810 310.7049 -49035.3646 -26879.8148 310.7290 358.6200 381.8263 310182.9171 8.3455 8.3015 PRESSURE: 48841000 -199.539 -122.089 -274.271 -122.089 522.32 -26.6405 -274.271 -26.6405 -193.552 GPRESSURE: 48841000 -292.665 61.6425 -235.153 -56.2217 503.728 -67.9553 -353.655 -0.315734 -44.6417 PRESSAVG: 48841000 -138.176 0.146473 1.31415 0.146473 106.353 44.4463 1.31415 44.4463 -0.0854692 GPRESSAVG: 48841000 -138.517 0.22602 1.70152 1.2254 106.616 45.499 3.18886 43.0676 -0.416612 TIMING: 48841000 CPU: 53975.2, 0.00840558/step Wall: 53975.2, 0.00840558/step, 2.70613 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48841000 1810.9424 10345.0424 6805.4371 87.4285 -67420.5974 -779.7840 0.0000 0.0000 21787.8488 -27363.6822 307.9427 -49151.5310 -27189.4312 309.6829 43.0762 55.4737 311609.7073 -10.6360 -10.7724 PRESSURE: 48841500 -581.785 -47.1032 -435.666 -47.1032 -2.79169 39.3153 -435.666 39.3153 -637.609 GPRESSURE: 48841500 -667.692 153.114 -436.443 12.2117 16.9486 28.1172 -384.961 -217.612 -496.551 PRESSAVG: 48841500 -19.6182 35.9659 25.2623 35.9659 41.3184 -23.5505 25.2623 -23.5505 -31.1455 GPRESSAVG: 48841500 -19.7859 33.2448 23.6367 33.3919 41.3115 -22.7211 24.8524 -22.2937 -30.5142 TIMING: 48841500 CPU: 53979.5, 0.00843165/step Wall: 53979.5, 0.00843165/step, 2.71335 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48841500 1861.7910 10325.0363 6797.8918 96.3849 -67659.9963 -613.3345 0.0000 0.0000 22012.0182 -27180.2085 311.1110 -49192.2268 -27012.7160 309.8531 -407.3951 -382.4314 310414.6210 -3.1484 -2.9962 LDB: ============= START OF LOAD BALANCING ============== 53981.4 LDB: ============== END OF LOAD BALANCING =============== 53981.4 LDB: =============== DONE WITH MIGRATION ================ 53981.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53981.8 LDB: Largest compute 3196 load 0.041677 is 13.9% of average load 0.300549 LDB: Average compute 0.010238 is 3.4% of average load 0.300549 LDB: TIME 53981.8 LOAD: AVG 0.300549 MAX 0.322651 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53981.8 LOAD: AVG 0.300549 MAX 0.322651 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53981.8 LOAD: AVG 0.300549 MAX 0.316631 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53981.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 53981.8 PRESSURE: 48842000 595.163 345.691 -141.165 345.691 -12.0133 -338.784 -141.165 -338.784 -884.239 GPRESSURE: 48842000 373.43 207.092 -51.2417 140.849 60.9511 -233.084 141.827 -351.339 -701.633 PRESSAVG: 48842000 27.3134 22.943 31.1527 22.943 -17.0914 -42.9596 31.1527 -42.9596 -18.6329 GPRESSAVG: 48842000 28.8903 21.5477 32.8008 24.6899 -18.1152 -43.1627 29.5537 -41.6217 -17.8993 TIMING: 48842000 CPU: 53983.7, 0.00844442/step Wall: 53983.7, 0.00844442/step, 2.71629 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48842000 1871.2411 10332.8971 6883.8236 82.2669 -67970.8658 -498.5220 0.0000 0.0000 21771.8699 -27527.2891 307.7168 -49299.1591 -27359.2185 310.2231 -100.3632 -89.0840 310514.7937 -2.8036 -2.3747 PRESSURE: 48842500 -594.04 76.0418 -78.7302 76.0418 -668.308 -349.239 -78.7302 -349.239 -80.1122 GPRESSURE: 48842500 -664.223 99.139 -10.5985 53.7767 -578.663 -283.301 -45.2428 -56.8974 -81.59 PRESSAVG: 48842500 20.0139 29.9835 12.219 29.9835 11.8899 -51.053 12.219 -51.053 3.23742 GPRESSAVG: 48842500 19.05 31.6059 12.6926 28.3315 10.4088 -50.3392 14.7373 -51.2065 3.85601 TIMING: 48842500 CPU: 53987.9, 0.00841075/step Wall: 53987.9, 0.00841075/step, 2.70429 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48842500 1858.9525 10259.4897 6871.2641 79.3716 -67614.5523 -685.3513 0.0000 0.0000 21898.9462 -27331.8795 309.5129 -49230.8257 -27159.7027 308.4366 -447.4866 -441.4918 311996.4613 11.7137 11.1049 PRESSURE: 48843000 -219.124 172.487 191.191 172.487 73.7185 111.698 191.191 111.698 -406.682 GPRESSURE: 48843000 -127 241.57 74.4883 123.32 100.876 74.3366 147.061 322.578 -576.336 PRESSAVG: 48843000 -38.517 25.8551 46.5185 25.8551 -4.56147 2.71715 46.5185 2.71715 -9.54125 GPRESSAVG: 48843000 -41.0967 26.4406 44.4466 26.5187 -3.6356 3.02078 45.9921 2.96678 -10.3002 TIMING: 48843000 CPU: 53992.1, 0.00842635/step Wall: 53992.1, 0.00842635/step, 2.70814 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48843000 1888.6537 10274.6455 6814.5957 90.2474 -67772.8659 -693.2805 0.0000 0.0000 21923.9686 -27474.0355 309.8665 -49398.0041 -27300.6452 309.6351 -184.0290 -200.8198 311548.2382 -17.5399 -18.3442 LDB: ============= START OF LOAD BALANCING ============== 53994.9 LDB: ============== END OF LOAD BALANCING =============== 53994.9 LDB: =============== DONE WITH MIGRATION ================ 53994.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53995.2 LDB: Largest compute 128 load 0.041999 is 14.0% of average load 0.300499 LDB: Average compute 0.010227 is 3.4% of average load 0.300499 LDB: TIME 53995.2 LOAD: AVG 0.300499 MAX 0.329722 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 53995.2 LOAD: AVG 0.300499 MAX 0.329722 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 53995.2 LOAD: AVG 0.300499 MAX 0.316947 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 53995.3 LDB: =============== DONE WITH MIGRATION ================ 53995.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48843500 -542.05 17.5831 -97.3876 17.5831 -71.209 -26.9537 -97.3876 -26.9537 812.979 GPRESSURE: 48843500 -308.528 47.5872 -205.628 44.941 -57.9393 196.957 5.15603 -125.141 681.493 PRESSAVG: 48843500 13.0334 -0.877753 118.998 -0.877753 10.4491 10.0877 118.998 10.0877 -13.9618 GPRESSAVG: 48843500 11.9751 -2.16524 120.664 -1.15207 10.467 9.83891 119.484 7.62822 -12.1803 TIMING: 48843500 CPU: 53996.3, 0.00842336/step Wall: 53996.3, 0.00842335/step, 2.706 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48843500 1823.8599 10339.2315 6829.4531 86.9136 -67683.7362 -529.8636 0.0000 0.0000 21862.0875 -27272.0542 308.9919 -49134.1417 -27093.6516 308.9780 66.5731 105.0085 311715.8747 3.1736 3.4206 PRESSURE: 48844000 99.8447 -24.1297 -222.943 -24.1297 -492.53 550.802 -222.943 550.802 106.729 GPRESSURE: 48844000 142.417 -92.3024 -96.6783 -101.966 -354.725 470.201 -19.0956 520.054 -77.8613 PRESSAVG: 48844000 72.9621 -20.706 117.368 -20.706 -3.97801 4.26623 117.368 4.26623 11.9172 GPRESSAVG: 48844000 71.682 -21.0261 116.14 -19.3421 -2.78746 5.0568 119.5 3.53672 11.775 TIMING: 48844000 CPU: 54000.5, 0.00842164/step Wall: 54000.5, 0.00842164/step, 2.70428 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48844000 1863.8094 10407.6602 6910.6125 70.0296 -67904.3671 -501.3272 0.0000 0.0000 22018.6620 -27134.9205 311.2049 -49153.5824 -26958.2809 310.9133 -95.3188 -96.7230 311398.6969 26.9671 26.8898 PRESSURE: 48844500 -47.2855 557.505 -21.7793 557.505 -194.064 125.36 -21.7793 125.36 312.813 GPRESSURE: 48844500 -26.3043 628.375 -6.91312 474.777 -125.373 85.2558 151.946 209.214 285.31 PRESSAVG: 48844500 -3.93583 32.5783 83.2863 32.5783 -47.3984 54.6188 83.2863 54.6188 -7.8112 GPRESSAVG: 48844500 -4.81362 29.8433 82.3783 33.2004 -47.184 54.4705 80.6344 55.3324 -8.36942 TIMING: 48844500 CPU: 54004.8, 0.00854992/step Wall: 54004.8, 0.00854992/step, 2.74429 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48844500 1785.7589 10421.2446 6874.4314 79.6791 -68005.4540 -372.9198 0.0000 0.0000 21862.0067 -27355.2531 308.9908 -49217.2599 -27181.3543 309.4259 23.8212 44.5444 311813.6477 -19.7151 -20.1223 LDB: ============= START OF LOAD BALANCING ============== 54008.5 LDB: ============== END OF LOAD BALANCING =============== 54008.5 LDB: =============== DONE WITH MIGRATION ================ 54008.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54008.8 LDB: Largest compute 3033 load 0.041546 is 13.8% of average load 0.300489 LDB: Average compute 0.010270 is 3.4% of average load 0.300489 LDB: TIME 54008.8 LOAD: AVG 0.300489 MAX 0.322258 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54008.8 LOAD: AVG 0.300489 MAX 0.322258 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54008.8 LOAD: AVG 0.300489 MAX 0.316721 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54008.8 LDB: =============== DONE WITH MIGRATION ================ 54008.8 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 48845000 -184.497 90.2474 -3.61451 90.2474 365.563 -235.757 -3.61451 -235.757 453.389 GPRESSURE: 48845000 -230.951 -9.61617 44.082 -151.772 427.148 -263.832 50.0091 -279.838 404.473 PRESSAVG: 48845000 37.9449 22.9223 80.2922 22.9223 16.9951 8.32271 80.2922 8.32271 19.4215 GPRESSAVG: 48845000 39.2024 23.9668 80.3398 22.15 16.8347 7.88697 82.0973 8.80423 17.9981 TIMING: 48845000 CPU: 54009, 0.0084985/step Wall: 54009, 0.0084985/step, 2.7266 hours remaining, 3881.757812 MB of memory 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 1936.2772 10312.4554 6853.7588 86.4092 -67974.1449 -601.9869 0.0000 0.0000 22019.5582 -27367.6730 311.2176 -49387.2312 -27194.7213 309.8897 211.4850 200.2234 310024.6091 24.7872 24.6784 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48845000 PRESSURE: 48845500 -522.085 66.5842 61.8028 66.5842 -504.47 -79.1346 61.8028 -79.1346 -178.21 GPRESSURE: 48845500 -393.123 128.002 148.662 126.908 -495.28 -168.285 -31.0199 -229.154 -335.352 PRESSAVG: 48845500 28.4712 -0.171096 30.9973 -0.171096 -28.8363 47.386 30.9973 47.386 16.7839 GPRESSAVG: 48845500 28.0497 -0.0603007 33.9764 0.468159 -30.0167 45.4232 30.1502 46.2765 17.1818 TIMING: 48845500 CPU: 54013.3, 0.00857731/step Wall: 54013.3, 0.00857731/step, 2.7507 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48845500 1874.7391 10380.3397 6832.6971 90.2621 -67456.7451 -805.2213 0.0000 0.0000 21831.9568 -27251.9715 308.5661 -49083.9283 -27086.2888 309.5074 -401.5881 -407.9181 311783.2737 5.4729 5.0716 PRESSURE: 48846000 48.2888 -37.4991 -411.158 -37.4991 -508.695 -141.83 -411.158 -141.83 89.2511 GPRESSURE: 48846000 -38.9446 -75.5277 -318.521 76.276 -290.14 -96.6161 -494.13 126.291 71.2174 PRESSAVG: 48846000 -44.1386 -25.5194 6.92675 -25.5194 2.44415 20.4777 6.92675 20.4777 -14.268 GPRESSAVG: 48846000 -41.8478 -23.9201 5.92358 -25.5004 1.54436 20.2629 7.53217 22.0744 -14.5136 TIMING: 48846000 CPU: 54017.5, 0.00842352/step Wall: 54017.5, 0.00842352/step, 2.70021 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48846000 1832.0095 10338.1897 6864.9312 82.3892 -67895.0319 -566.2834 0.0000 0.0000 21863.8200 -27479.9760 309.0164 -49343.7959 -27310.5251 309.1121 -123.7184 -85.9559 312577.5996 -18.6542 -18.2724 LDB: ============= START OF LOAD BALANCING ============== 54022 LDB: ============== END OF LOAD BALANCING =============== 54022 LDB: =============== DONE WITH MIGRATION ================ 54022 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54022.4 LDB: Largest compute 89 load 0.040745 is 13.6% of average load 0.300135 LDB: Average compute 0.010223 is 3.4% of average load 0.300135 LDB: TIME 54022.4 LOAD: AVG 0.300135 MAX 0.324532 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54022.4 LOAD: AVG 0.300135 MAX 0.324532 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54022.4 LOAD: AVG 0.300135 MAX 0.31651 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54022.4 LDB: =============== DONE WITH MIGRATION ================ 54022.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48846500 -208.946 278.436 -97.0173 278.436 50.0428 -115.574 -97.0173 -115.574 180.33 GPRESSURE: 48846500 -174.823 75.073 -87.6473 395.951 106.381 -123.769 -100.983 -164.019 114.895 PRESSAVG: 48846500 25.1694 -77.734 -15.9032 -77.734 -3.18876 21.3879 -15.9032 21.3879 14.3419 GPRESSAVG: 48846500 25.1046 -77.5998 -15.1205 -76.6725 -2.87839 22.5505 -17.0275 20.782 15.209 TIMING: 48846500 CPU: 54021.8, 0.00844147/step Wall: 54021.8, 0.00844147/step, 2.70479 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48846500 1813.9579 10327.3868 6910.5958 79.7099 -68024.1523 -456.8913 0.0000 0.0000 21736.7978 -27612.5953 307.2211 -49349.3931 -27445.4460 308.8583 7.1424 15.4842 311999.5928 12.1075 12.4784 PRESSURE: 48847000 -292.966 -355.702 97.5215 -355.702 -351.724 12.208 97.5215 12.208 -346.757 GPRESSURE: 48847000 -146.03 -354.563 114.337 -392.503 -334.217 121.292 180.378 -56.0195 -431.078 PRESSAVG: 48847000 19.3145 -44.8197 3.71665 -44.8197 -16.9406 51.6299 3.71665 51.6299 15.6117 GPRESSAVG: 48847000 20.2921 -44.3437 4.09441 -43.2011 -16.7023 52.0767 4.63325 52.2735 15.3096 TIMING: 48847000 CPU: 54026, 0.00848179/step Wall: 54026, 0.00848179/step, 2.71653 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48847000 1822.5217 10260.2106 6867.8314 72.6259 -67881.2108 -466.4927 0.0000 0.0000 21736.8277 -27587.6861 307.2215 -49324.5138 -27420.6306 308.5677 -330.4826 -303.7751 311410.7998 5.9952 6.2998 PRESSURE: 48847500 204.933 223.277 150.011 223.277 871.795 121.834 150.011 121.834 233.056 GPRESSURE: 48847500 133.057 89.2522 61.5055 252.868 839.718 199.616 223.974 85.4883 329.779 PRESSAVG: 48847500 -17.5963 -73.332 -52.1218 -73.332 -25.8001 17.1791 -52.1218 17.1791 -42.092 GPRESSAVG: 48847500 -17.1955 -73.6294 -54.8124 -73.9812 -23.3348 18.3746 -54.4793 16.5224 -43.2064 TIMING: 48847500 CPU: 54030.3, 0.00854394/step Wall: 54030.3, 0.00854394/step, 2.73525 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48847500 1880.3167 10358.8657 6839.8051 98.8593 -67870.8792 -555.2732 0.0000 0.0000 21950.8992 -27297.4063 310.2472 -49248.3056 -27135.2111 308.7913 436.5949 434.1844 310638.6913 -28.4962 -27.9122 LDB: ============= START OF LOAD BALANCING ============== 54035.7 LDB: ============== END OF LOAD BALANCING =============== 54035.7 LDB: =============== DONE WITH MIGRATION ================ 54035.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54036 LDB: Largest compute 89 load 0.044332 is 14.8% of average load 0.299507 LDB: Average compute 0.010191 is 3.4% of average load 0.299507 LDB: TIME 54036 LOAD: AVG 0.299507 MAX 0.32646 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54036 LOAD: AVG 0.299507 MAX 0.32646 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54036 LOAD: AVG 0.299507 MAX 0.315893 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54036 LDB: =============== DONE WITH MIGRATION ================ 54036 Info: useSync: 1 useProxySync: 0 PRESSURE: 48848000 -320.124 221.279 30.8619 221.279 661.598 148.498 30.8619 148.498 -232.067 GPRESSURE: 48848000 -355.346 101.721 -2.34772 47.3877 574.732 217.161 -25.7845 172.455 -100.196 PRESSAVG: 48848000 -36.9489 -68.2766 47.5299 -68.2766 -15.9273 103.481 47.5299 103.481 -20.5405 GPRESSAVG: 48848000 -37.1819 -69.4311 45.6703 -67.0361 -15.0022 104.488 47.5267 104.043 -20.9952 TIMING: 48848000 CPU: 54034.6, 0.00854809/step Wall: 54034.6, 0.00854809/step, 2.73539 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48848000 1853.0517 10362.8353 6821.6942 84.1172 -68019.8372 -515.4972 0.0000 0.0000 22091.8219 -27321.8140 312.2389 -49413.6359 -27153.7118 310.6177 36.4690 39.7299 311558.9824 -24.4722 -24.3931 PRESSURE: 48848500 55.4574 -252.369 -263.818 -252.369 475.661 129.09 -263.818 129.09 95.6921 GPRESSURE: 48848500 92.414 -158.897 -199.002 -187.718 448.574 -8.24987 -184.245 170.19 205.808 PRESSAVG: 48848500 -33.8681 -43.9789 18.8896 -43.9789 72.6039 16.9506 18.8896 16.9506 4.11887 GPRESSAVG: 48848500 -34.9216 -45.4238 21.1322 -45.0552 74.2762 15.2658 19.1764 16.5092 2.89097 TIMING: 48848500 CPU: 54038.8, 0.00849936/step Wall: 54038.8, 0.00849936/step, 2.71862 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48848500 1859.8611 10238.5278 6765.2752 88.4144 -67938.8937 -515.3209 0.0000 0.0000 22125.1520 -27376.9840 312.7100 -49502.1360 -27209.3149 309.9585 208.9369 248.9320 311961.7907 14.2849 14.0819 PRESSURE: 48849000 553.89 -185.193 140.043 -185.193 -290.642 270.052 140.043 270.052 200.246 GPRESSURE: 48849000 519.555 -270.267 46.4271 -240.307 -103.909 265.469 57.6604 258.027 169.951 PRESSAVG: 48849000 -16.9508 -41.1536 16.0184 -41.1536 -2.05284 -18.1225 16.0184 -18.1225 2.48902 GPRESSAVG: 48849000 -17.6455 -40.4132 15.2501 -40.2681 -3.61321 -17.1138 16.5554 -20.0033 2.65129 TIMING: 48849000 CPU: 54043, 0.00844231/step Wall: 54043, 0.00844231/step, 2.69919 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48849000 1806.2327 10418.1502 6823.1263 90.8059 -67928.1453 -624.6344 0.0000 0.0000 21965.2304 -27449.2341 310.4497 -49414.4645 -27272.3327 309.3662 154.4980 195.1994 310727.9427 -5.5049 -6.2025 PRESSURE: 48849500 239.418 -172.187 131.899 -172.187 154.541 75.8406 131.899 75.8406 -168.635 GPRESSURE: 48849500 157.335 -84.1613 94.2087 -146.87 173.209 116.405 142.394 -29.0018 -117.269 PRESSAVG: 48849500 27.6338 -25.6394 66.2422 -25.6394 -12.3179 -9.50105 66.2422 -9.50105 -31.7011 GPRESSAVG: 48849500 27.4782 -26.1815 66.561 -22.9495 -13.2207 -7.41118 65.6586 -8.0262 -31.2142 TIMING: 48849500 CPU: 54047.3, 0.00847128/step Wall: 54047.3, 0.00847128/step, 2.70728 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48849500 1863.9475 10287.7603 6875.6228 76.8766 -67799.1090 -660.5352 0.0000 0.0000 21793.0259 -27562.4111 308.0158 -49355.4370 -27380.4721 308.6897 75.1080 71.0915 310419.1857 -5.4618 -5.6522 LDB: ============= START OF LOAD BALANCING ============== 54049.2 LDB: ============== END OF LOAD BALANCING =============== 54049.2 LDB: =============== DONE WITH MIGRATION ================ 54049.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54049.6 LDB: Largest compute 2961 load 0.040945 is 13.6% of average load 0.300883 LDB: Average compute 0.010269 is 3.4% of average load 0.300883 LDB: TIME 54049.6 LOAD: AVG 0.300883 MAX 0.324635 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54049.6 LOAD: AVG 0.300883 MAX 0.324635 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54049.6 LOAD: AVG 0.300883 MAX 0.317145 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54049.6 LDB: =============== DONE WITH MIGRATION ================ 54049.6 Info: useSync: 1 useProxySync: 0 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 -402.628 -352.753 -116.254 -352.753 -38.4416 -57.4428 -116.254 -57.4428 -122.246 GPRESSURE: 48850000 -306.246 -178.827 -35.4614 -250.794 -140.956 51.4437 24.8919 218.254 -55.7473 PRESSAVG: 48850000 -64.2756 -19.0553 32.8272 -19.0553 51.0562 34.5842 32.8272 34.5842 3.13505 GPRESSAVG: 48850000 -62.8023 -21.545 31.6942 -20.4186 50.8126 35.8006 34.5276 33.0289 2.61834 TIMING: 48850000 CPU: 54051.5, 0.00850177/step Wall: 54051.5, 0.00850177/step, 2.71584 hours remaining, 3881.757812 MB of memory 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 1878.9090 10536.0614 6829.7991 81.9915 -67970.5383 -545.5796 0.0000 0.0000 21915.3285 -27274.0285 309.7444 -49189.3570 -27104.6862 310.4188 -187.7721 -167.6499 311469.5558 -3.3614 -3.1238 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48850000 PRESSURE: 48850500 205.144 -383.957 163.845 -383.957 203.787 -485.094 163.845 -485.094 94.6565 GPRESSURE: 48850500 311.227 -486.879 263.497 -347.059 123.959 -226.671 315.258 -352.835 90.2144 PRESSAVG: 48850500 8.58921 -23.356 46.4775 -23.356 -15.2774 68.011 46.4775 68.011 -9.62949 GPRESSAVG: 48850500 6.91854 -24.9336 44.9116 -21.4776 -14.0225 68.0071 44.9695 66.7142 -9.53129 TIMING: 48850500 CPU: 54055.7, 0.00842002/step Wall: 54055.7, 0.00842002/step, 2.68856 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48850500 1888.4321 10406.6907 6859.2358 77.3968 -67593.5715 -657.3540 0.0000 0.0000 21897.2083 -27121.9617 309.4883 -49019.1700 -26951.3712 310.4333 167.8623 175.1336 312721.1132 -5.4392 -5.5451 PRESSURE: 48851000 -253.54 -270.432 27.375 -270.432 -91.434 -34.5165 27.375 -34.5165 456.448 GPRESSURE: 48851000 -193.091 -234.984 -72.0705 -402.321 -70.5414 -3.53004 64.3746 -2.92938 355.65 PRESSAVG: 48851000 -30.7478 -32.9786 -31.3159 -32.9786 25.6895 66.0013 -31.3159 66.0013 2.79335 GPRESSAVG: 48851000 -30.014 -31.9858 -30.9913 -33.7087 27.7988 65.625 -29.2207 68.2087 4.45457 TIMING: 48851000 CPU: 54059.9, 0.00841688/step Wall: 54059.9, 0.00841688/step, 2.68639 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48851000 1919.7367 10391.1889 6829.3011 90.8801 -67564.1239 -684.7881 0.0000 0.0000 22066.4132 -26951.3919 311.8798 -49017.8050 -26779.5260 311.6934 37.1579 30.6724 312060.9684 -0.7550 0.7465 LDB: ============= START OF LOAD BALANCING ============== 54062.7 LDB: ============== END OF LOAD BALANCING =============== 54062.7 LDB: =============== DONE WITH MIGRATION ================ 54062.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54063.1 LDB: Largest compute 1392 load 0.041878 is 14.0% of average load 0.300073 LDB: Average compute 0.010212 is 3.4% of average load 0.300073 LDB: TIME 54063.1 LOAD: AVG 0.300073 MAX 0.332331 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54063.1 LOAD: AVG 0.300073 MAX 0.332331 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54063.1 LOAD: AVG 0.300073 MAX 0.31654 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54063.1 LDB: =============== DONE WITH MIGRATION ================ 54063.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48851500 321.074 258.127 -221.678 258.127 514.99 165.133 -221.678 165.133 25.4769 GPRESSURE: 48851500 309.57 214.333 -78.6412 316.334 599.378 224.883 -332.452 266.135 20.3658 PRESSAVG: 48851500 38.606 -21.7402 36.2506 -21.7402 -46.2823 40.3322 36.2506 40.3322 -3.90032 GPRESSAVG: 48851500 38.4459 -21.7434 34.8604 -22.1777 -46.8323 41.0406 36.0531 38.7096 -3.69882 TIMING: 48851500 CPU: 54064.2, 0.00846507/step Wall: 54064.2, 0.00846507/step, 2.70059 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48851500 1868.8676 10337.5995 6897.2399 86.4836 -67975.8123 -408.1718 0.0000 0.0000 21983.7464 -27210.0472 310.7114 -49193.7936 -27025.9789 311.5787 287.1803 309.7710 311666.1729 -3.8589 -4.0284 PRESSURE: 48852000 -60.9744 -78.5342 226.765 -78.5342 -33.5139 -342.763 226.765 -342.763 130.947 GPRESSURE: 48852000 56.7772 -230.091 302.04 0.930999 -133.093 -416.868 326.027 -243.27 211.491 PRESSAVG: 48852000 22.005 -79.9955 -25.2441 -79.9955 -54.3747 81.7526 -25.2441 81.7526 -13.623 GPRESSAVG: 48852000 21.5861 -79.7564 -25.8914 -82.307 -54.0516 83.1496 -23.5617 82.6938 -12.3811 TIMING: 48852000 CPU: 54068.4, 0.00845911/step Wall: 54068.4, 0.00845911/step, 2.69752 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48852000 1849.1449 10355.3957 6833.9917 82.0686 -67823.4879 -579.0485 0.0000 0.0000 22013.4360 -27268.4994 311.1310 -49281.9354 -27106.0294 310.7868 12.1530 45.0584 311224.4414 -15.3309 -14.9488 PRESSURE: 48852500 757.085 146.086 -70.0089 146.086 249.717 75.3911 -70.0089 75.3911 448.176 GPRESSURE: 48852500 824.42 84.0089 -64.4622 112.258 238.949 57.3056 -23.9647 123.788 542.7 PRESSAVG: 48852500 46.4265 -31.2095 34.8525 -31.2095 -53.1055 -7.93596 34.8525 -7.93596 -0.203857 GPRESSAVG: 48852500 45.0396 -29.3987 37.1004 -29.7578 -53.3213 -8.1448 33.5737 -7.31362 -1.25835 TIMING: 48852500 CPU: 54072.6, 0.0084702/step Wall: 54072.6, 0.0084702/step, 2.69988 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48852500 1828.4656 10179.6619 6795.3240 86.4754 -67894.0636 -569.5084 0.0000 0.0000 22100.7060 -27472.9393 312.3645 -49573.6452 -27303.0474 310.1563 484.9924 535.3564 311026.8768 -2.2943 -3.1800 LDB: ============= START OF LOAD BALANCING ============== 54076.3 LDB: ============== END OF LOAD BALANCING =============== 54076.3 LDB: =============== DONE WITH MIGRATION ================ 54076.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54076.6 LDB: Largest compute 3054 load 0.041811 is 13.9% of average load 0.299814 LDB: Average compute 0.010219 is 3.4% of average load 0.299814 LDB: TIME 54076.6 LOAD: AVG 0.299814 MAX 0.327287 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54076.6 LOAD: AVG 0.299814 MAX 0.327287 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54076.6 LOAD: AVG 0.299814 MAX 0.316083 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54076.6 LDB: =============== DONE WITH MIGRATION ================ 54076.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48853000 -237.041 28.7213 -153.073 28.7213 110.307 -75.2804 -153.073 -75.2804 -146.072 GPRESSURE: 48853000 -208.684 -13.1523 -243.509 -13.6676 164.408 -313.755 -191.842 47.3061 -187.578 PRESSAVG: 48853000 8.34506 -33.3002 44.8528 -33.3002 36.0879 48.3218 44.8528 48.3218 -20.7038 GPRESSAVG: 48853000 8.58855 -33.659 44.1489 -30.4797 35.9197 45.9736 42.7242 49.9002 -19.2537 TIMING: 48853000 CPU: 54076.8, 0.00842876/step Wall: 54076.8, 0.00842876/step, 2.6855 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48853000 1902.4105 10408.5283 6845.4498 78.9119 -67870.2053 -564.0708 0.0000 0.0000 21763.8126 -27435.1630 307.6029 -49198.9755 -27262.7610 309.6762 -90.9351 -77.2846 311380.5268 7.9097 8.4182 PRESSURE: 48853500 -373.004 -93.3033 416.596 -93.3033 -1171.37 181.724 416.596 181.724 -1069.59 GPRESSURE: 48853500 -371.467 -76.9703 532.676 -247.173 -1096.34 104.675 377.571 95.1472 -1131.52 PRESSAVG: 48853500 11.0298 44.8559 -8.47611 44.8559 -26.0995 -45.962 -8.47611 -45.962 1.16759 GPRESSAVG: 48853500 12.5133 43.2596 -7.77446 44.6756 -24.8734 -42.1299 -8.21382 -47.7807 -0.613895 TIMING: 48853500 CPU: 54081.1, 0.0084265/step Wall: 54081.1, 0.0084265/step, 2.68361 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48853500 1890.5472 10371.7232 6848.7242 76.5602 -67881.5688 -599.7479 0.0000 0.0000 21853.9180 -27439.8439 308.8765 -49293.7620 -27265.8551 309.7585 -871.3225 -866.4429 311365.7159 -4.6340 -4.3246 PRESSURE: 48854000 -372.696 470.674 -364.185 470.674 -382.163 -143.955 -364.185 -143.955 -667.079 GPRESSURE: 48854000 -496.592 301.931 -227.044 356.539 -311.861 -156.399 -133.19 -369.916 -585.602 PRESSAVG: 48854000 0.820558 11.1104 -12.6255 11.1104 29.0045 5.73833 -12.6255 5.73833 36.5597 GPRESSAVG: 48854000 1.43424 11.8842 -11.9547 11.1851 28.7943 4.11995 -10.7421 6.53356 35.2192 TIMING: 48854000 CPU: 54085.3, 0.00848127/step Wall: 54085.3, 0.00848127/step, 2.69987 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48854000 1874.4798 10408.9625 6853.3997 77.6533 -67824.3499 -696.4488 0.0000 0.0000 21828.6488 -27477.6545 308.5193 -49306.3033 -27306.1254 310.6694 -473.9793 -464.6852 310384.3737 22.1283 21.8159 LDB: ============= START OF LOAD BALANCING ============== 54089.8 LDB: ============== END OF LOAD BALANCING =============== 54089.8 LDB: =============== DONE WITH MIGRATION ================ 54089.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54090.1 LDB: Largest compute 130 load 0.042341 is 14.1% of average load 0.301282 LDB: Average compute 0.010259 is 3.4% of average load 0.301282 LDB: TIME 54090.1 LOAD: AVG 0.301282 MAX 0.326622 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54090.1 LOAD: AVG 0.301282 MAX 0.326622 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54090.1 LOAD: AVG 0.301282 MAX 0.317827 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54090.1 LDB: =============== DONE WITH MIGRATION ================ 54090.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48854500 101.68 -129.303 -23.2852 -129.303 -279.854 -48.248 -23.2852 -48.248 -58.7595 GPRESSURE: 48854500 88.6526 -97.1978 103.488 -211.138 -224.314 -88.1652 -133.749 110.315 8.97084 PRESSAVG: 48854500 -42.0763 12.071 7.27828 12.071 23.4931 -17.9089 7.27828 -17.9089 -13.5102 GPRESSAVG: 48854500 -40.4507 11.9915 7.49248 13.4412 23.4987 -18.9825 7.76331 -19.2678 -13.9845 TIMING: 48854500 CPU: 54089.5, 0.00846761/step Wall: 54089.5, 0.00846761/step, 2.69435 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48854500 1878.0686 10329.5756 6808.4145 82.5387 -67837.5452 -619.6100 0.0000 0.0000 22125.5136 -27233.0442 312.7151 -49358.5578 -27063.4779 310.8577 -78.9778 -42.2301 310941.4549 -10.6978 -10.3122 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 149.61 -409.721 -163.552 -409.721 -134.872 -6.74224 -163.552 -6.74224 130.697 GPRESSURE: 48855000 -14.1631 -461.138 -67.6224 -186.102 -55.3442 -57.2841 94.2087 -17.8882 281.667 PRESSAVG: 48855000 -3.53762 34.0425 -19.5393 34.0425 -12.5686 6.51829 -19.5393 6.51829 4.26028 GPRESSAVG: 48855000 -2.99756 35.4277 -18.2618 33.2701 -14.111 8.36282 -21.2939 7.63743 4.11659 TIMING: 48855000 CPU: 54093.8, 0.00845272/step Wall: 54093.8, 0.00845273/step, 2.68844 hours remaining, 3881.757812 MB of memory 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 1888.4076 10392.2884 6781.3885 96.4721 -68039.8633 -431.3223 0.0000 0.0000 21986.2556 -27326.3734 310.7469 -49312.6290 -27155.5420 311.6716 48.4784 70.7200 310890.5959 -3.9487 -4.3307 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48855000 PRESSURE: 48855500 282.17 -406.338 50.1602 -406.338 213.537 135.86 50.1602 135.86 -56.5355 GPRESSURE: 48855500 174.537 -276.489 -116.069 -360.99 406.611 149.157 204.708 396.874 -104.305 PRESSAVG: 48855500 13.1048 -25.1645 3.49351 -25.1645 -26.7149 56.276 3.49351 56.276 8.71348 GPRESSAVG: 48855500 13.8212 -24.9655 2.4457 -24.3625 -28.5969 55.8055 0.54535 58.2907 8.19171 TIMING: 48855500 CPU: 54098, 0.00842501/step Wall: 54098, 0.00842501/step, 2.67845 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48855500 1868.2355 10307.1091 6812.4428 83.1424 -68133.0134 -515.9362 0.0000 0.0000 21834.2801 -27743.7397 308.5989 -49578.0198 -27575.8527 309.7503 146.3905 158.9475 310359.3933 -1.6322 -2.1947 LDB: ============= START OF LOAD BALANCING ============== 54103.3 LDB: ============== END OF LOAD BALANCING =============== 54103.3 LDB: =============== DONE WITH MIGRATION ================ 54103.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54103.6 LDB: Largest compute 89 load 0.042950 is 14.2% of average load 0.301710 LDB: Average compute 0.010290 is 3.4% of average load 0.301710 LDB: TIME 54103.6 LOAD: AVG 0.30171 MAX 0.323014 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54103.6 LOAD: AVG 0.30171 MAX 0.323014 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54103.7 LOAD: AVG 0.30171 MAX 0.318124 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54103.7 LDB: =============== DONE WITH MIGRATION ================ 54103.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48856000 139.019 -99.5155 24.2271 -99.5155 75.9779 312.651 24.2271 312.651 -157.195 GPRESSURE: 48856000 142.652 48.0869 55.358 15.6018 -53.2635 204.147 33.5937 77.4522 77.4803 PRESSAVG: 48856000 100.456 -44.827 -14.7153 -44.827 -12.2348 52.0758 -14.7153 52.0758 24.4148 GPRESSAVG: 48856000 99.6379 -45.831 -15.1432 -44.8272 -12.9296 49.8842 -13.811 51.2835 23.5234 TIMING: 48856000 CPU: 54102.2, 0.00845891/step Wall: 54102.2, 0.00845891/step, 2.68805 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48856000 1894.8793 10305.5995 6831.1008 89.2485 -68103.9192 -582.2367 0.0000 0.0000 21787.6346 -27777.6932 307.9396 -49565.3279 -27601.5160 308.1750 19.2671 55.6228 308639.3010 37.5452 36.7439 PRESSURE: 48856500 -585.261 273.016 -362.121 273.016 5.57011 -268.557 -362.121 -268.557 -217.123 GPRESSURE: 48856500 -514.739 307.684 -293.068 331.852 -6.76229 -297.562 -397.555 -29.8691 -209.959 PRESSAVG: 48856500 5.15671 27.361 -7.13848 27.361 35.1753 2.52418 -7.13848 2.52418 28.1583 GPRESSAVG: 48856500 1.96817 27.9641 -5.57438 27.3914 37.5946 2.35413 -8.74772 2.77389 28.348 TIMING: 48856500 CPU: 54106.4, 0.00843164/step Wall: 54106.4, 0.00843164/step, 2.67822 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48856500 1905.3129 10398.3922 6819.4914 75.2157 -68308.2298 -378.6837 0.0000 0.0000 22024.2578 -27464.2435 311.2840 -49488.5013 -27284.0536 309.3755 -265.6047 -243.8201 310347.2521 22.8301 22.6369 PRESSURE: 48857000 -408.347 137.924 -182.676 137.924 -336.303 -274.292 -182.676 -274.292 -691.224 GPRESSURE: 48857000 -236.938 457.085 -226.101 247.235 -414.881 -321.464 -375.943 -133.495 -677.246 PRESSAVG: 48857000 52.0353 13.4286 -25.6593 13.4286 -42.8277 21.6293 -25.6593 21.6293 -23.5763 GPRESSAVG: 48857000 53.0667 13.6451 -25.4151 14.887 -42.138 19.304 -25.7964 22.4075 -23.2373 TIMING: 48857000 CPU: 54110.6, 0.00836969/step Wall: 54110.6, 0.00836969/step, 2.65738 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48857000 1855.4650 10296.2810 6801.1175 76.7196 -67793.7544 -662.7024 0.0000 0.0000 21944.5501 -27482.3236 310.1574 -49426.8737 -27308.9668 310.2253 -478.6246 -443.0221 311770.2097 -4.7896 -4.1029 PRESSURE: 48857500 -10.7057 -69.6416 -249.054 -69.6416 195.18 20.5199 -249.054 20.5199 267.597 GPRESSURE: 48857500 -7.83996 78.687 -316.403 77.8174 226.432 -60.9123 -181.369 178.377 256.62 PRESSAVG: 48857500 -8.48893 17.2426 5.63631 17.2426 7.52329 -23.8041 5.63631 -23.8041 -3.23903 GPRESSAVG: 48857500 -7.84913 15.5449 7.68504 18.0611 7.89048 -24.8512 5.39187 -23.9547 -2.76433 TIMING: 48857500 CPU: 54114.8, 0.00839147/step Wall: 54114.8, 0.00839147/step, 2.66312 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48857500 1846.6803 10381.9443 6791.7698 74.8980 -68026.1443 -465.4295 0.0000 0.0000 21998.8546 -27397.4268 310.9249 -49396.2815 -27225.0246 310.6361 150.6903 158.4040 310819.0331 -1.4016 -0.9077 LDB: ============= START OF LOAD BALANCING ============== 54116.8 LDB: ============== END OF LOAD BALANCING =============== 54116.8 LDB: =============== DONE WITH MIGRATION ================ 54116.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54117.1 LDB: Largest compute 128 load 0.043125 is 14.4% of average load 0.299870 LDB: Average compute 0.010237 is 3.4% of average load 0.299870 LDB: TIME 54117.1 LOAD: AVG 0.29987 MAX 0.321064 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54117.1 LOAD: AVG 0.29987 MAX 0.321064 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54117.1 LOAD: AVG 0.29987 MAX 0.316237 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54117.1 LDB: =============== DONE WITH MIGRATION ================ 54117.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48858000 -13.4771 180.713 1.84442 180.713 43.5693 541.364 1.84442 541.364 48.1206 GPRESSURE: 48858000 -35.6523 234.221 120.507 122.71 92.9677 528.758 -101.167 499.512 50.9372 PRESSAVG: 48858000 -27.5471 -6.33247 -27.7565 -6.33247 22.022 18.949 -27.7565 18.949 -31.1543 GPRESSAVG: 48858000 -27.275 -6.13753 -27.0225 -6.52441 21.6839 21.1757 -28.9394 15.4177 -30.9727 TIMING: 48858000 CPU: 54119, 0.00842565/step Wall: 54119, 0.00842565/step, 2.6728 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48858000 1853.8744 10207.3146 6789.1468 89.5301 -67919.3241 -533.8168 0.0000 0.0000 21825.5129 -27687.7622 308.4750 -49513.2751 -27520.4313 309.4729 26.0709 36.0842 312135.8147 -12.2265 -12.1879 PRESSURE: 48858500 201.259 32.5765 -18.4968 32.5765 22.8669 -58.4088 -18.4968 -58.4088 260.826 GPRESSURE: 48858500 286.876 115.865 60.3828 75.782 79.4162 -55.6138 -25.5732 -213.414 191.934 PRESSAVG: 48858500 -43.0519 47.6994 -58.1991 47.6994 39.8487 39.1503 -58.1991 39.1503 7.95757 GPRESSAVG: 48858500 -44.0679 48.5196 -58.0984 48.0967 39.7254 38.6527 -59.2053 41.1325 8.0609 TIMING: 48858500 CPU: 54123.2, 0.00846803/step Wall: 54123.2, 0.00846803/step, 2.68507 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48858500 1899.0297 10386.8624 6806.6708 74.4917 -68089.2183 -484.4114 0.0000 0.0000 21890.6471 -27515.9281 309.3956 -49406.5752 -27345.1449 308.5611 161.6505 186.0755 311044.6998 1.5848 1.2395 PRESSURE: 48859000 -139.603 -84.6357 -192.14 -84.6357 -16.0174 279.009 -192.14 279.009 494.148 GPRESSURE: 48859000 -100.378 35.4129 -65.1567 -24.0987 -20.7083 371.897 -379.802 253.981 467.458 PRESSAVG: 48859000 -0.565746 56.2964 -41.8602 56.2964 -24.4566 22.5921 -41.8602 22.5921 5.31462 GPRESSAVG: 48859000 -1.02068 55.5598 -41.5148 56.1534 -24.5848 22.4882 -40.124 21.1536 7.42673 TIMING: 48859000 CPU: 54127.4, 0.00842207/step Wall: 54127.4, 0.00842207/step, 2.66933 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48859000 1844.4154 10333.7049 6803.2140 79.3468 -67897.0994 -603.9775 0.0000 0.0000 22044.3256 -27396.0702 311.5676 -49440.3958 -27233.5884 310.3957 112.8426 115.4574 311062.1973 -6.5693 -6.0596 LDB: ============= START OF LOAD BALANCING ============== 54130.3 LDB: ============== END OF LOAD BALANCING =============== 54130.3 LDB: =============== DONE WITH MIGRATION ================ 54130.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54130.6 LDB: Largest compute 130 load 0.046106 is 15.4% of average load 0.299949 LDB: Average compute 0.010233 is 3.4% of average load 0.299949 LDB: TIME 54130.6 LOAD: AVG 0.299949 MAX 0.323643 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54130.6 LOAD: AVG 0.299949 MAX 0.323643 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54130.6 LOAD: AVG 0.299949 MAX 0.316158 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54130.6 LDB: =============== DONE WITH MIGRATION ================ 54130.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48859500 395.355 104.909 -285.606 104.909 -583.892 23.6124 -285.606 23.6124 -670.704 GPRESSURE: 48859500 157.142 94.1851 -200.016 170.99 -487.415 -0.00741398 -294.481 202.743 -544.782 PRESSAVG: 48859500 3.71864 31.5923 15.9807 31.5923 -24.8026 9.62005 15.9807 9.62005 -24.5415 GPRESSAVG: 48859500 3.94238 28.4104 15.5796 30.627 -23.7662 12.9372 15.7107 9.8622 -25.2699 TIMING: 48859500 CPU: 54131.7, 0.00843301/step Wall: 54131.7, 0.00843301/step, 2.67162 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48859500 1917.3216 10339.5267 6834.4942 72.7340 -67961.4937 -552.8337 0.0000 0.0000 21878.0553 -27472.1956 309.2176 -49350.2509 -27304.2141 310.6055 -286.4134 -291.6847 311008.6715 -15.2085 -15.0312 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 -557.784 -58.2603 -93.2869 -58.2603 177.831 -229.459 -93.2869 -229.459 -26.7396 GPRESSURE: 48860000 -491.35 -94.004 -157.204 -136.855 253.721 -163.765 -92.7134 -170.285 -124.738 PRESSAVG: 48860000 7.52127 106.826 17.9456 106.826 7.22289 5.28599 17.9456 5.28599 19.8344 GPRESSAVG: 48860000 9.14944 107.657 19.6842 106.664 8.31687 4.23125 17.3272 5.21432 19.9085 TIMING: 48860000 CPU: 54135.9, 0.00843841/step Wall: 54135.9, 0.00843841/step, 2.67216 hours remaining, 3881.757812 MB of memory 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 1809.7860 10402.5150 6902.5974 91.4596 -68203.3538 -496.5815 0.0000 0.0000 21996.4505 -27497.1268 310.8910 -49493.5773 -27316.4895 309.1422 -135.5644 -120.7889 309935.4320 11.5262 12.4583 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48860000 PRESSURE: 48860500 242.685 91.1797 -69.7315 91.1797 -62.0498 -200.952 -69.7315 -200.952 -94.9797 GPRESSURE: 48860500 266.365 179.253 51.8818 118.698 125.57 -218.747 -131.634 -334.799 -147.936 PRESSAVG: 48860500 7.84314 21.2027 48.1237 21.2027 5.54322 34.0987 48.1237 34.0987 -3.68573 GPRESSAVG: 48860500 9.45352 21.4894 46.8924 22.026 5.39928 35.0557 47.5624 31.9738 -2.59645 TIMING: 48860500 CPU: 54140.1, 0.00840375/step Wall: 54140.1, 0.00840375/step, 2.66002 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48860500 1860.4039 10260.5461 6787.4516 64.4098 -68029.9386 -582.0445 0.0000 0.0000 22058.6053 -27580.5664 311.7694 -49639.1717 -27397.3576 309.7923 28.5520 81.3330 311010.7353 3.2335 4.0855 LDB: ============= START OF LOAD BALANCING ============== 54143.7 LDB: ============== END OF LOAD BALANCING =============== 54143.7 LDB: =============== DONE WITH MIGRATION ================ 54143.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54144.1 LDB: Largest compute 130 load 0.047264 is 15.7% of average load 0.300822 LDB: Average compute 0.010263 is 3.4% of average load 0.300822 LDB: TIME 54144.1 LOAD: AVG 0.300822 MAX 0.324303 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54144.1 LOAD: AVG 0.300822 MAX 0.324303 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54144.1 LOAD: AVG 0.300822 MAX 0.31735 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54144.1 LDB: =============== DONE WITH MIGRATION ================ 54144.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48861000 146.822 69.575 -389.599 69.575 -122.56 345.556 -389.599 345.556 318.529 GPRESSURE: 48861000 234.571 242.98 -350.4 225.221 -120.306 374.68 -323.46 230.101 215.341 PRESSAVG: 48861000 -35.2494 59.7872 -27.7114 59.7872 53.2662 17.433 -27.7114 17.433 35.5534 GPRESSAVG: 48861000 -34.5491 57.6072 -30.2474 60.4674 50.0325 17.1522 -26.1398 17.6318 34.9105 TIMING: 48861000 CPU: 54144.3, 0.00843928/step Wall: 54144.3, 0.00843928/step, 2.67009 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48861000 1847.0230 10409.2597 6848.1222 98.2258 -67975.0072 -488.3464 0.0000 0.0000 21855.2539 -27405.4690 308.8953 -49260.7229 -27236.7028 309.7077 114.2639 109.8686 310693.3012 17.8567 16.7980 PRESSURE: 48861500 -175.492 -347.239 -256.149 -347.239 92.6279 -51.3737 -256.149 -51.3737 -245.967 GPRESSURE: 48861500 -300.076 -411.359 -306.935 -251.541 244.251 -61.8561 -301.428 173.367 -271.88 PRESSAVG: 48861500 -61.6591 49.9947 -9.26825 49.9947 38.6501 5.4653 -9.26825 5.4653 21.424 GPRESSAVG: 48861500 -63.3329 49.8446 -9.3201 49.4757 39.6377 7.1198 -10.1904 8.03645 22.3201 TIMING: 48861500 CPU: 54148.5, 0.00836852/step Wall: 54148.5, 0.00836852/step, 2.64654 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48861500 1919.5874 10385.2367 6878.0290 83.5579 -67993.8423 -561.8948 0.0000 0.0000 22033.0583 -27256.2678 311.4084 -49289.3260 -27078.7144 310.8203 -109.6104 -109.2352 310805.5584 -0.5283 -0.4584 PRESSURE: 48862000 -193.071 -116.929 -97.5267 -116.929 42.6082 -18.6572 -97.5267 -18.6572 282.517 GPRESSURE: 48862000 -50.8665 -105.772 8.8049 -123.832 91.7472 22.0519 -110.742 -209.359 143.985 PRESSAVG: 48862000 -51.7659 16.6913 -65.1416 16.6913 90.7397 -44.2611 -65.1416 -44.2611 -4.76628 GPRESSAVG: 48862000 -50.4528 18.1978 -64.8839 18.841 90.8239 -43.6931 -64.7917 -44.3756 -3.59066 TIMING: 48862000 CPU: 54152.7, 0.00841889/step Wall: 54152.7, 0.00841889/step, 2.6613 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48862000 1857.5220 10275.3826 6797.3970 83.7311 -67946.4090 -683.6136 0.0000 0.0000 22015.7601 -27600.2298 311.1639 -49615.9899 -27421.1060 310.7816 44.0181 61.6219 310345.2913 11.4025 12.2602 LDB: ============= START OF LOAD BALANCING ============== 54157.2 LDB: ============== END OF LOAD BALANCING =============== 54157.2 LDB: =============== DONE WITH MIGRATION ================ 54157.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54157.5 LDB: Largest compute 130 load 0.045102 is 15.0% of average load 0.299911 LDB: Average compute 0.010197 is 3.4% of average load 0.299911 LDB: TIME 54157.5 LOAD: AVG 0.299911 MAX 0.324199 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54157.5 LOAD: AVG 0.299911 MAX 0.324199 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54157.5 LOAD: AVG 0.299911 MAX 0.316296 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54157.5 LDB: =============== DONE WITH MIGRATION ================ 54157.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48862500 -203.559 50.6951 122.14 50.6951 415.058 -56.1032 122.14 -56.1032 -27.0695 GPRESSURE: 48862500 -295.589 -89.1619 167.851 5.80803 581.245 35.7348 102.431 -56.6705 87.2734 PRESSAVG: 48862500 -117.348 -17.7935 27.9945 -17.7935 20.6752 17.532 27.9945 17.532 6.8255 GPRESSAVG: 48862500 -117.742 -18.5311 27.1713 -16.3757 21.8324 17.5432 28.7664 18.4074 7.44376 TIMING: 48862500 CPU: 54156.9, 0.00842334/step Wall: 54156.9, 0.00842334/step, 2.66154 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48862500 1886.6576 10235.8324 6813.1176 86.8587 -67852.1436 -450.4553 0.0000 0.0000 21778.3928 -27501.7397 307.8090 -49280.1325 -27325.9509 308.7920 61.4765 124.3096 313172.1223 -29.9491 -29.4888 PRESSURE: 48863000 157.47 44.0636 -167.143 44.0636 134.004 -90.1017 -167.143 -90.1017 -192.482 GPRESSURE: 48863000 104.947 -127.131 -196.831 182.31 123.649 -49.8555 -151.615 -42.628 -96.0061 PRESSAVG: 48863000 -75.2849 -64.4458 -19.9557 -64.4458 69.5983 -36.2859 -19.9557 -36.2859 7.19734 GPRESSAVG: 48863000 -74.4069 -64.1736 -18.2138 -65.9242 69.1147 -34.3489 -21.7084 -38.6528 7.45181 TIMING: 48863000 CPU: 54161.1, 0.00838379/step Wall: 54161.1, 0.00838379/step, 2.64788 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48863000 1846.1059 10311.5705 6799.0928 78.2498 -67751.6100 -601.5246 0.0000 0.0000 21856.9498 -27461.1658 308.9193 -49318.1156 -27286.6764 309.4604 32.9973 44.1967 312171.2081 0.5036 0.7199 PRESSURE: 48863500 -299.17 -116.812 289.031 -116.812 -191.739 50.2674 289.031 50.2674 -418.107 GPRESSURE: 48863500 -81.3672 -60.4587 256.76 -192.522 -140.634 220.95 280.431 54.949 -554.407 PRESSAVG: 48863500 -52.7167 16.7593 -32.5041 16.7593 62.0748 45.9696 -32.5041 45.9696 -12.5871 GPRESSAVG: 48863500 -53.2423 18.8192 -33.4866 16.16 61.6317 44.6822 -32.2783 46.0427 -10.4123 TIMING: 48863500 CPU: 54165.3, 0.00843919/step Wall: 54165.3, 0.00843919/step, 2.66421 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48863500 1848.9611 10404.2129 6843.4613 78.1659 -67719.8341 -732.2305 0.0000 0.0000 22041.2427 -27236.0208 311.5240 -49277.2635 -27062.7988 309.9427 -303.0054 -258.8026 312235.7052 -1.0763 -0.6743 LDB: ============= START OF LOAD BALANCING ============== 54170.7 LDB: ============== END OF LOAD BALANCING =============== 54170.7 LDB: =============== DONE WITH MIGRATION ================ 54170.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54171 LDB: Largest compute 130 load 0.045027 is 15.0% of average load 0.299254 LDB: Average compute 0.010220 is 3.4% of average load 0.299254 LDB: TIME 54171 LOAD: AVG 0.299254 MAX 0.31954 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54171 LOAD: AVG 0.299254 MAX 0.31954 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54171 LOAD: AVG 0.299254 MAX 0.315321 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54171 LDB: =============== DONE WITH MIGRATION ================ 54171 Info: useSync: 1 useProxySync: 0 PRESSURE: 48864000 -226.314 -18.4201 190.927 -18.4201 -6.34422 -225.303 190.927 -225.303 -701.677 GPRESSURE: 48864000 -283.478 -183.639 204.502 -156.201 -20.1701 -34.7727 181.319 -198.031 -598.307 PRESSAVG: 48864000 -105.861 -52.9416 26.2374 -52.9416 90.6006 -10.393 26.2374 -10.393 -2.77003 GPRESSAVG: 48864000 -105.092 -55.1187 27.5205 -52.5618 91.2581 -9.8664 25.7244 -11.8121 -2.60494 TIMING: 48864000 CPU: 54169.6, 0.00849108/step Wall: 54169.6, 0.00849108/step, 2.67941 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48864000 1884.3124 10439.8179 6803.9170 77.3604 -67827.3529 -563.5986 0.0000 0.0000 21858.4341 -27327.1097 308.9403 -49185.5438 -27148.2003 310.3837 -311.4453 -300.6517 312322.4598 -6.0100 -5.4797 PRESSURE: 48864500 384.892 -295.967 225.238 -295.967 -470.304 62.335 225.238 62.335 -659.413 GPRESSURE: 48864500 329.932 -330.596 94.4364 -199.226 -374.176 66.5444 259.11 37.0825 -688.206 PRESSAVG: 48864500 -44.5772 -15.5501 -56.2005 -15.5501 43.0282 44.3684 -56.2005 44.3684 4.22218 GPRESSAVG: 48864500 -43.6473 -14.6631 -58.5271 -16.7854 44.7363 43.9469 -53.8682 45.2043 1.92147 TIMING: 48864500 CPU: 54173.8, 0.00838356/step Wall: 54173.8, 0.00838355/step, 2.64431 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48864500 1905.0224 10306.1555 6854.4383 89.0387 -67844.1177 -640.9194 0.0000 0.0000 21873.7183 -27456.6638 309.1563 -49330.3821 -27283.8250 310.6439 -248.2753 -244.1503 312201.5869 0.8911 1.0035 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 83.6589 -242.65 310.577 -242.65 -165.602 387.091 310.577 387.091 -23.417 GPRESSURE: 48865000 213.183 -231.6 329.953 -264.722 -171.451 426.933 235.758 276.277 -65.0459 PRESSAVG: 48865000 -9.42227 24.2041 0.908766 24.2041 19.4904 7.91861 0.908766 7.91861 14.5633 GPRESSAVG: 48865000 -11.4279 25.008 0.364245 25.0318 20.6582 8.86636 1.03624 5.92339 15.3239 TIMING: 48865000 CPU: 54178, 0.00847942/step Wall: 54178, 0.00847943/step, 2.67337 hours remaining, 3881.757812 MB of memory 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 1846.2191 10368.3861 6793.8424 85.1813 -67755.0604 -401.4972 0.0000 0.0000 21911.3650 -27151.5638 309.6884 -49062.9287 -26979.1953 310.0785 -35.1200 -7.7713 312418.2771 8.2105 8.1847 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48865000 PRESSURE: 48865500 413.739 -56.6461 425.975 -56.6461 -15.6318 168.294 425.975 168.294 -140.471 GPRESSURE: 48865500 431.172 3.69305 335.424 -28.5696 -81.3561 305.851 358.642 178.451 -51.7641 PRESSAVG: 48865500 59.8691 6.84234 24.9334 6.84234 -41.6559 -52.5991 24.9334 -52.5991 -9.004 GPRESSAVG: 48865500 61.727 6.70466 26.6474 9.40724 -41.7194 -52.7389 22.574 -51.5014 -8.33316 TIMING: 48865500 CPU: 54182.2, 0.00844675/step Wall: 54182.2, 0.00844675/step, 2.6619 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48865500 1884.3039 10363.2421 6825.4383 94.3744 -67933.3815 -438.5422 0.0000 0.0000 22028.1610 -27176.4039 311.3392 -49204.5650 -27004.9902 311.5034 85.8788 99.3504 311557.0206 3.0697 3.8915 LDB: ============= START OF LOAD BALANCING ============== 54184.2 LDB: ============== END OF LOAD BALANCING =============== 54184.2 LDB: =============== DONE WITH MIGRATION ================ 54184.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54184.5 LDB: Largest compute 89 load 0.042568 is 14.3% of average load 0.298648 LDB: Average compute 0.010192 is 3.4% of average load 0.298648 LDB: TIME 54184.5 LOAD: AVG 0.298648 MAX 0.315096 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54184.5 LOAD: AVG 0.298648 MAX 0.315096 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54184.5 LOAD: AVG 0.298648 MAX 0.315025 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54184.5 LDB: =============== DONE WITH MIGRATION ================ 54184.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48866000 199.907 136.496 37.7409 136.496 212.965 166.799 37.7409 166.799 85.978 GPRESSURE: 48866000 185.656 60.3926 54.4821 -17.9005 267.255 267.002 68.285 175.889 86.2319 PRESSAVG: 48866000 -7.22326 38.8399 -51.3558 38.8399 38.3427 -45.1145 -51.3558 -45.1145 11.1503 GPRESSAVG: 48866000 -7.85898 39.473 -52.6909 37.2692 39.6493 -45.6869 -51.3777 -46.4179 12.0806 TIMING: 48866000 CPU: 54186.4, 0.00841112/step Wall: 54186.4, 0.00841112/step, 2.6495 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48866000 1878.0169 10336.3269 6818.5111 73.9364 -67753.4156 -517.2323 0.0000 0.0000 22060.7302 -27103.1264 311.7995 -49163.8566 -26928.4230 311.8622 166.2831 179.7141 312539.8412 14.0899 14.6236 PRESSURE: 48866500 -761.156 3.57568 -155.286 3.57568 -538.896 324.837 -155.286 324.837 382.027 GPRESSURE: 48866500 -642.813 -84.382 -7.81602 -12.6121 -457.245 329.132 -185.774 230.597 217.147 PRESSAVG: 48866500 -67.89 27.0049 29.6167 27.0049 59.342 -3.83953 29.6167 -3.83953 1.92904 GPRESSAVG: 48866500 -68.8255 26.2713 28.7488 27.5983 57.9657 -2.17191 30.9857 -3.33117 2.18104 TIMING: 48866500 CPU: 54190.6, 0.00840195/step Wall: 54190.6, 0.00840195/step, 2.64545 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48866500 1896.8071 10362.7105 6823.9924 98.7308 -67994.1805 -592.6081 0.0000 0.0000 21908.8044 -27495.7433 309.6522 -49404.5477 -27319.5706 310.2852 -306.0086 -294.3037 312205.3996 -2.2063 -2.8929 PRESSURE: 48867000 -115.536 308.607 122.901 308.607 690.561 -173.604 122.901 -173.604 107.191 GPRESSURE: 48867000 -219.082 92.7972 47.1541 239.208 787.349 -252.479 122.549 51.5812 210.064 PRESSAVG: 48867000 -48.9676 -10.5253 -20.5503 -10.5253 9.05242 4.70018 -20.5503 4.70018 7.03568 GPRESSAVG: 48867000 -47.7353 -11.0442 -19.6374 -9.938 11.1119 2.35265 -20.7501 2.77227 5.3967 TIMING: 48867000 CPU: 54194.9, 0.008443/step Wall: 54194.9, 0.00844301/step, 2.6572 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48867000 1868.4328 10352.4557 6816.5133 86.1677 -67960.9624 -415.4566 0.0000 0.0000 21856.6579 -27396.1916 308.9152 -49252.8495 -27232.2308 310.4083 227.4052 259.4437 311164.6366 -10.9598 -10.4089 LDB: ============= START OF LOAD BALANCING ============== 54197.7 LDB: ============== END OF LOAD BALANCING =============== 54197.7 LDB: =============== DONE WITH MIGRATION ================ 54197.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54198 LDB: Largest compute 103 load 0.041867 is 13.9% of average load 0.300473 LDB: Average compute 0.010258 is 3.4% of average load 0.300473 LDB: TIME 54198 LOAD: AVG 0.300473 MAX 0.321996 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54198 LOAD: AVG 0.300473 MAX 0.321996 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54198 LOAD: AVG 0.300473 MAX 0.316787 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54198 LDB: =============== DONE WITH MIGRATION ================ 54198 Info: useSync: 1 useProxySync: 0 PRESSURE: 48867500 -472.511 204.12 114.524 204.12 -55.9904 316.584 114.524 316.584 59.1126 GPRESSURE: 48867500 -364.004 152.059 25.3427 166.976 -57.2854 196.844 243.55 151.088 1.00469 PRESSAVG: 48867500 57.9459 -18.1938 4.06098 -18.1938 -54.5126 -19.2811 4.06098 -19.2811 -37.1653 GPRESSAVG: 48867500 57.3949 -18.6154 5.97759 -18.5957 -54.8433 -17.6447 4.96348 -19.0489 -35.2067 TIMING: 48867500 CPU: 54199.1, 0.00843748/step Wall: 54199.1, 0.00843747/step, 2.65429 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48867500 1855.0253 10313.6788 6851.4094 91.9064 -67840.8253 -725.8738 0.0000 0.0000 22023.3801 -27431.2992 311.2716 -49454.6793 -27259.3127 309.4471 -156.4628 -140.0949 309861.7139 -11.2440 -10.8850 PRESSURE: 48868000 243.396 251.591 113.93 251.591 168.081 -101.134 113.93 -101.134 227.228 GPRESSURE: 48868000 446.624 406.146 86.5429 260.747 262.461 -67.1164 -49.4626 -140.545 59.4114 PRESSAVG: 48868000 4.21285 73.0072 45.949 73.0072 29.0494 -10.358 45.949 -10.358 -12.7166 GPRESSAVG: 48868000 6.70336 73.6403 45.3776 73.456 27.6658 -9.74188 44.121 -10.4928 -13.4874 TIMING: 48868000 CPU: 54203.3, 0.008457/step Wall: 54203.3, 0.008457/step, 2.65926 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48868000 1841.1737 10211.5347 6797.8130 89.1686 -67978.3435 -376.9162 0.0000 0.0000 21959.5060 -27456.0637 310.3688 -49415.5696 -27271.4045 309.0530 212.9017 256.1655 310956.7284 6.8486 6.9606 PRESSURE: 48868500 -60.3136 -40.3141 -41.4063 -40.3141 360.152 -269.282 -41.4063 -269.282 587.885 GPRESSURE: 48868500 10.3649 -46.0296 -114.811 106.173 239.778 -224.521 -157.28 -233.791 706.847 PRESSAVG: 48868500 33.8723 45.4403 17.4786 45.4403 2.15828 -25.4779 17.4786 -25.4779 -22.1354 GPRESSAVG: 48868500 35.9713 44.9045 16.4913 45.9714 1.03048 -26.0065 17.3148 -23.1488 -22.0829 TIMING: 48868500 CPU: 54207.5, 0.0084645/step Wall: 54207.5, 0.0084645/step, 2.66044 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48868500 1874.4296 10292.7165 6825.6179 83.7138 -67907.6657 -524.3593 0.0000 0.0000 22002.3135 -27353.2336 310.9738 -49355.5471 -27185.1607 310.4479 295.9076 318.9966 310444.7415 4.6317 4.9730 LDB: ============= START OF LOAD BALANCING ============== 54211.2 LDB: ============== END OF LOAD BALANCING =============== 54211.2 LDB: =============== DONE WITH MIGRATION ================ 54211.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54211.5 LDB: Largest compute 130 load 0.043776 is 14.6% of average load 0.299443 LDB: Average compute 0.010245 is 3.4% of average load 0.299443 LDB: TIME 54211.5 LOAD: AVG 0.299443 MAX 0.326537 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54211.5 LOAD: AVG 0.299443 MAX 0.326537 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54211.5 LOAD: AVG 0.299443 MAX 0.315882 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54211.5 LDB: =============== DONE WITH MIGRATION ================ 54211.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48869000 520.266 254.076 74.8702 254.076 95.8137 67.7487 74.8702 67.7487 398.988 GPRESSURE: 48869000 678.106 260.445 -57.4585 361.932 146.647 50.6127 252.802 131.254 264.213 PRESSAVG: 48869000 36.5375 -4.23699 -23.6252 -4.23699 6.92094 -16.1298 -23.6252 -16.1298 16.4465 GPRESSAVG: 48869000 35.2807 -3.24874 -24.8868 -3.27984 7.66242 -16.7352 -23.4816 -16.7814 16.521 TIMING: 48869000 CPU: 54211.8, 0.00846406/step Wall: 54211.8, 0.00846406/step, 2.65913 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48869000 1915.7381 10382.3463 6852.7960 85.9416 -67951.5904 -457.3553 0.0000 0.0000 21949.3799 -27222.7438 310.2257 -49172.1237 -27056.5408 310.5952 338.3559 362.9884 310658.8362 19.9683 19.8214 PRESSURE: 48869500 698.363 265.11 127.527 265.11 218.892 -108.931 127.527 -108.931 188.606 GPRESSURE: 48869500 655.919 253.845 81.6766 186.084 274.633 -244.477 289.259 31.7574 207.316 PRESSAVG: 48869500 15.5993 54.8431 -18.7296 54.8431 3.25824 18.1442 -18.7296 18.1442 -15.4359 GPRESSAVG: 48869500 16.6707 55.7317 -17.425 55.1684 5.10405 15.6206 -18.8167 18.8143 -17.9282 TIMING: 48869500 CPU: 54216, 0.00842976/step Wall: 54216, 0.00842976/step, 2.64718 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48869500 1814.5743 10456.9616 6827.7838 81.7282 -67888.1848 -497.2068 0.0000 0.0000 21975.2865 -27229.0572 310.5918 -49204.3437 -27055.6382 311.1071 368.6204 379.2891 310969.6919 1.1405 1.2822 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 -34.1387 232.643 173.301 232.643 -114.259 243.079 173.301 243.079 -63.5508 GPRESSURE: 48870000 -130.642 199.484 38.6329 261.652 -16.95 161.658 263.478 -6.4893 39.9487 PRESSAVG: 48870000 2.60626 -54.6956 22.2659 -54.6956 -15.9337 -42.7877 22.2659 -42.7877 -24.6739 GPRESSAVG: 48870000 2.91799 -56.1588 22.3228 -53.737 -17.5133 -43.4492 20.9257 -43.3297 -22.8493 TIMING: 48870000 CPU: 54220.2, 0.00843465/step Wall: 54220.2, 0.00843465/step, 2.64754 hours remaining, 3881.757812 MB of memory 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 1833.0226 10420.1876 6855.3708 83.7569 -67795.0139 -485.7785 0.0000 0.0000 21964.8501 -27123.6045 310.4443 -49088.4546 -26951.0301 309.9446 -70.6493 -35.8811 312898.0503 -12.6671 -12.4815 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48870000 LDB: ============= START OF LOAD BALANCING ============== 54224.7 LDB: ============== END OF LOAD BALANCING =============== 54224.7 LDB: =============== DONE WITH MIGRATION ================ 54224.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54225 LDB: Largest compute 128 load 0.039680 is 13.2% of average load 0.299837 LDB: Average compute 0.010203 is 3.4% of average load 0.299837 LDB: TIME 54225 LOAD: AVG 0.299837 MAX 0.324906 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54225 LOAD: AVG 0.299837 MAX 0.324906 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54225 LOAD: AVG 0.299837 MAX 0.316327 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54225 LDB: =============== DONE WITH MIGRATION ================ 54225 Info: useSync: 1 useProxySync: 0 PRESSURE: 48870500 -30.5132 -199.299 46.6242 -199.299 -92.7284 26.0959 46.6242 26.0959 -57.3198 GPRESSURE: 48870500 -25.9354 -68.9003 50.8693 -261.903 -57.8303 19.7527 54.0263 121.48 -100.628 PRESSAVG: 48870500 61.968 3.87447 47.0842 3.87447 -57.0916 46.9502 47.0842 46.9502 -23.5717 GPRESSAVG: 48870500 62.5291 3.7759 45.7542 4.54762 -57.3971 47.404 48.7236 45.7645 -22.961 TIMING: 48870500 CPU: 54224.4, 0.00843097/step Wall: 54224.4, 0.00843097/step, 2.64522 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48870500 1844.3776 10323.1213 6854.6800 87.1814 -67870.8224 -506.4772 0.0000 0.0000 21948.2102 -27319.7292 310.2092 -49267.9393 -27148.2873 310.8537 -60.1871 -61.4645 311831.2559 -6.2318 -5.9430 PRESSURE: 48871000 -229.541 -69.0263 -98.9984 -69.0263 -211.735 156.617 -98.9984 156.617 -24.0755 GPRESSURE: 48871000 -279.749 -174.967 -86.9394 -396.024 -168.229 254.564 -86.5243 -23.4947 7.99352 PRESSAVG: 48871000 -1.0169 -77.926 8.86603 -77.926 -20.1277 27.8753 8.86603 27.8753 -1.45582 GPRESSAVG: 48871000 1.84579 -77.948 11.4397 -77.4555 -20.9095 30.1058 9.78414 27.7188 0.485614 TIMING: 48871000 CPU: 54228.6, 0.00842762/step Wall: 54228.6, 0.00842762/step, 2.643 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48871000 1906.5555 10430.9048 6842.5191 77.8254 -67689.1687 -658.0848 0.0000 0.0000 22003.7532 -27085.6955 310.9942 -49089.4487 -26909.3229 310.7468 -155.1171 -146.6616 313879.0429 -7.5335 -6.1927 PRESSURE: 48871500 -184.593 -188.286 216.177 -188.286 36.6929 339.987 216.177 339.987 632.816 GPRESSURE: 48871500 -187.211 -137.54 195.61 -189.158 228.72 287.724 181.381 505.102 570.545 PRESSAVG: 48871500 28.0128 -33.1031 12.0514 -33.1031 11.6913 57.9812 12.0514 57.9812 22.0201 GPRESSAVG: 48871500 29.7089 -33.4631 12.2875 -30.7441 12.3418 57.2514 13.4185 58.8494 21.2009 TIMING: 48871500 CPU: 54232.9, 0.00854189/step Wall: 54232.9, 0.00854189/step, 2.67764 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48871500 1842.6404 10410.0410 6823.0230 91.4038 -67688.8062 -620.3781 0.0000 0.0000 21932.2367 -27209.8394 309.9834 -49142.0761 -27045.7810 310.9296 161.6385 204.0178 312205.0992 20.5747 21.0839 LDB: ============= START OF LOAD BALANCING ============== 54238.3 LDB: ============== END OF LOAD BALANCING =============== 54238.3 LDB: =============== DONE WITH MIGRATION ================ 54238.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54238.6 LDB: Largest compute 128 load 0.043457 is 14.5% of average load 0.300515 LDB: Average compute 0.010255 is 3.4% of average load 0.300515 LDB: TIME 54238.6 LOAD: AVG 0.300515 MAX 0.328369 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54238.6 LOAD: AVG 0.300515 MAX 0.328369 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54238.6 LOAD: AVG 0.300515 MAX 0.316595 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54238.6 LDB: =============== DONE WITH MIGRATION ================ 54238.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48872000 -237.977 -83.0264 166.244 -83.0264 -327.01 427.012 166.244 427.012 365.467 GPRESSURE: 48872000 -174.992 -157.295 211.525 41.3723 -204.368 413.016 250.876 177.428 280.787 PRESSAVG: 48872000 33.7928 -38.924 -19.7637 -38.924 -14.6594 40.4762 -19.7637 40.4762 -25.4528 GPRESSAVG: 48872000 34.6813 -38.1561 -19.9459 -39.3724 -13.8382 39.3799 -21.8547 40.9662 -25.3768 TIMING: 48872000 CPU: 54237.2, 0.00855226/step Wall: 54237.2, 0.00855225/step, 2.67971 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48872000 1809.3829 10324.9045 6853.8626 82.8491 -67479.3971 -834.8733 0.0000 0.0000 21958.6927 -27284.5786 310.3573 -49243.2713 -27114.4317 310.4845 -66.5067 -32.8575 311257.6546 -2.1065 -1.5112 PRESSURE: 48872500 226.873 323.624 125.8 323.624 -39.4518 -280.391 125.8 -280.391 -60.9644 GPRESSURE: 48872500 89.1623 278.299 15.1319 318.032 142.972 -217.157 373.696 -301.67 -37.1465 PRESSAVG: 48872500 45.3965 -78.7378 58.5616 -78.7378 -20.5352 16.4447 58.5616 16.4447 9.33144 GPRESSAVG: 48872500 44.95 -80.6601 57.7536 -79.7892 -21.2688 17.6421 57.5978 18.3874 11.5003 TIMING: 48872500 CPU: 54241.4, 0.00843126/step Wall: 54241.4, 0.00843127/step, 2.64063 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48872500 1803.4714 10353.5253 6839.7057 92.5525 -67680.2173 -568.8170 0.0000 0.0000 21953.3541 -27206.4255 310.2819 -49159.7796 -27036.9521 310.9106 42.1524 64.9961 311492.4249 11.3976 11.7271 PRESSURE: 48873000 22.8028 199.733 -108.904 199.733 124.731 -192.605 -108.904 -192.605 -868.909 GPRESSURE: 48873000 -114.193 178.297 -121.12 308.132 56.4605 -219.056 86.01 -49.5023 -651.138 PRESSAVG: 48873000 31.3528 -12.299 41.0664 -12.299 -35.8275 12.2674 41.0664 12.2674 -25.8782 GPRESSAVG: 48873000 32.981 -9.96532 42.3878 -12.3658 -36.2184 12.4635 43.0012 10.9357 -27.6981 TIMING: 48873000 CPU: 54245.6, 0.00845662/step Wall: 54245.6, 0.00845662/step, 2.64739 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48873000 1902.3547 10387.9145 6883.5839 73.1319 -67463.1553 -808.9141 0.0000 0.0000 21961.6512 -27063.4331 310.3991 -49025.0843 -26899.4773 310.6092 -240.4585 -236.2899 312201.1281 -10.1176 -10.3118 PRESSURE: 48873500 50.1064 -305.655 192.609 -305.655 -125.153 -290.691 192.609 -290.691 390.469 GPRESSURE: 48873500 114.177 -176.85 18.2241 -184.969 -165.656 -441.829 92.7502 -404.038 451.728 PRESSAVG: 48873500 -106.461 -3.08403 75.9084 -3.08403 55.3696 11.1591 75.9084 11.1591 -16.8176 GPRESSAVG: 48873500 -106.516 -4.92437 77.1937 -3.78862 55.6606 11.1062 73.6218 12.0391 -14.8439 TIMING: 48873500 CPU: 54249.9, 0.00851651/step Wall: 54249.9, 0.00851651/step, 2.66496 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48873500 1870.4575 10350.8465 6798.5944 81.2299 -67834.0080 -518.7753 0.0000 0.0000 21908.2728 -27343.3821 309.6447 -49251.6549 -27179.8071 310.3719 105.1407 133.4165 311467.6345 -22.6363 -21.8996 LDB: ============= START OF LOAD BALANCING ============== 54251.8 LDB: ============== END OF LOAD BALANCING =============== 54251.8 LDB: =============== DONE WITH MIGRATION ================ 54251.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54252.2 LDB: Largest compute 1392 load 0.043038 is 14.4% of average load 0.299887 LDB: Average compute 0.010246 is 3.4% of average load 0.299887 LDB: TIME 54252.2 LOAD: AVG 0.299887 MAX 0.328333 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54252.2 LOAD: AVG 0.299887 MAX 0.328333 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54252.2 LOAD: AVG 0.299887 MAX 0.314991 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54252.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 54252.2 PRESSURE: 48874000 256.669 -110.816 51.4301 -110.816 170.885 -401.766 51.4301 -401.766 362.827 GPRESSURE: 48874000 245.464 -252.878 -130.929 -110.723 89.481 -552.059 238.763 -427.46 480.125 PRESSAVG: 48874000 -7.40098 -4.29267 -59.3369 -4.29267 25.6817 -5.62646 -59.3369 -5.62646 -8.98936 GPRESSAVG: 48874000 -7.24074 -4.07682 -60.6983 -4.31823 23.4863 -4.61029 -60.6562 -2.47568 -7.17254 TIMING: 48874000 CPU: 54254.1, 0.00849391/step Wall: 54254.1, 0.00849391/step, 2.65671 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48874000 1885.6154 10225.4148 6850.5176 75.2913 -67814.5861 -607.4392 0.0000 0.0000 21776.9907 -27608.1953 307.7892 -49385.1860 -27440.3603 308.7547 263.4604 271.6901 310596.3525 3.0971 3.0243 PRESSURE: 48874500 550.014 257.593 22.1792 257.593 352.279 163.341 22.1792 163.341 -260.2 GPRESSURE: 48874500 538.915 255.885 125.083 247.299 510.564 155.891 4.46114 296.084 -256.033 PRESSAVG: 48874500 -64.9377 -23.9151 -35.554 -23.9151 38.9966 27.2998 -35.554 27.2998 -3.51475 GPRESSAVG: 48874500 -67.2349 -23.3792 -35.8698 -24.2832 40.6348 27.0694 -36.5743 26.1362 -2.15388 TIMING: 48874500 CPU: 54258.4, 0.00847859/step Wall: 54258.4, 0.00847859/step, 2.65074 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48874500 1840.4809 10298.6831 6827.3457 74.7920 -67928.7680 -599.2149 0.0000 0.0000 21888.5916 -27598.0896 309.3665 -49486.6812 -27426.0012 309.6982 214.0310 264.4817 309589.5615 -9.8186 -9.5847 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 -296.002 -167.758 107.052 -167.758 12.4284 118.298 107.052 118.298 -230.596 GPRESSURE: 48875000 -265.41 -275.727 172.161 -84.1536 39.4152 -46.7656 88.1267 228.404 -233.679 PRESSAVG: 48875000 10.2678 -49.8959 36.9747 -49.8959 -9.28457 66.6331 36.9747 66.6331 -13.4731 GPRESSAVG: 48875000 9.80761 -49.8044 36.729 -49.6822 -9.34524 70.0707 37.3899 64.0426 -13.747 TIMING: 48875000 CPU: 54262.6, 0.00848623/step Wall: 54262.6, 0.00848624/step, 2.65195 hours remaining, 3881.757812 MB of memory 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 1808.0688 10189.0306 6884.1810 85.9169 -67919.8982 -591.8954 0.0000 0.0000 21885.7276 -27658.8688 309.3260 -49544.5963 -27485.2228 308.5087 -171.3898 -153.2248 310278.9609 -4.1633 -4.4282 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48875000 LDB: ============= START OF LOAD BALANCING ============== 54265.4 LDB: ============== END OF LOAD BALANCING =============== 54265.4 LDB: =============== DONE WITH MIGRATION ================ 54265.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54265.8 LDB: Largest compute 130 load 0.041656 is 13.9% of average load 0.300361 LDB: Average compute 0.010245 is 3.4% of average load 0.300361 LDB: TIME 54265.8 LOAD: AVG 0.300361 MAX 0.326953 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54265.8 LOAD: AVG 0.300361 MAX 0.326953 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54265.8 LOAD: AVG 0.300361 MAX 0.316066 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54265.8 LDB: =============== DONE WITH MIGRATION ================ 54265.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48875500 -572.094 268.461 133.1 268.461 124.841 165.062 133.1 165.062 424.267 GPRESSURE: 48875500 -613.167 190.949 247.86 69.0604 287.384 194.452 93.7185 35.1375 400.957 PRESSAVG: 48875500 -11.5561 -1.14313 -89.3617 -1.14313 32.8697 -12.6814 -89.3617 -12.6814 33.0343 GPRESSAVG: 48875500 -10.6593 0.618907 -89.513 -3.24862 32.4779 -13.1492 -88.5381 -10.7573 33.4452 TIMING: 48875500 CPU: 54266.8, 0.00848555/step Wall: 54266.8, 0.00848555/step, 2.65056 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48875500 1822.0349 10198.9912 6819.9271 74.5323 -67891.6205 -643.2371 0.0000 0.0000 21974.8778 -27644.4944 310.5861 -49619.3722 -27461.5915 308.8438 -7.6624 25.0579 311014.3448 18.1160 18.4213 PRESSURE: 48876000 98.648 -2.28835 -321.4 -2.28835 589.48 -264.166 -321.4 -264.166 419.201 GPRESSURE: 48876000 63.7613 27.4858 -295.848 143.923 609.629 -64.1805 -515.026 -385.186 450.086 PRESSAVG: 48876000 -10.1758 -45.0726 -38.9483 -45.0726 102.769 -73.8502 -38.9483 -73.8502 -5.01407 GPRESSAVG: 48876000 -9.75879 -44.5051 -39.6992 -45.222 102.534 -74.7207 -36.9231 -73.4959 -4.36625 TIMING: 48876000 CPU: 54271.1, 0.00847956/step Wall: 54271.1, 0.00847956/step, 2.64751 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48876000 1843.2666 10300.8428 6843.9140 94.0231 -68213.6647 -555.6047 0.0000 0.0000 21957.8085 -27729.4144 310.3448 -49687.2229 -27555.9808 307.5411 369.1097 374.4920 309660.4009 29.1932 29.4697 PRESSURE: 48876500 413.198 328.686 -166.033 328.686 190.311 79.3248 -166.033 79.3248 248.997 GPRESSURE: 48876500 377.318 234.518 -171.719 395.996 295.246 90.2564 -65.3155 -72.7298 296.967 PRESSAVG: 48876500 -36.5346 81.6699 -56.4387 81.6699 -30.1378 -2.18467 -56.4387 -2.18467 -1.68636 GPRESSAVG: 48876500 -34.9891 84.0451 -56.1867 81.1942 -30.2085 -2.70798 -57.4352 -1.5864 -2.4577 TIMING: 48876500 CPU: 54275.3, 0.00843587/step Wall: 54275.3, 0.00843587/step, 2.63269 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48876500 1874.0168 10301.2369 6878.9305 87.4320 -67869.1419 -519.0564 0.0000 0.0000 21719.5831 -27526.9989 306.9778 -49246.5821 -27358.4816 308.1176 284.1686 323.1769 311137.0970 -22.7862 -22.5518 LDB: ============= START OF LOAD BALANCING ============== 54279 LDB: ============== END OF LOAD BALANCING =============== 54279 LDB: =============== DONE WITH MIGRATION ================ 54279 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54279.3 LDB: Largest compute 130 load 0.044225 is 14.8% of average load 0.299527 LDB: Average compute 0.010249 is 3.4% of average load 0.299527 LDB: TIME 54279.3 LOAD: AVG 0.299527 MAX 0.328779 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54279.3 LOAD: AVG 0.299527 MAX 0.328779 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54279.3 LOAD: AVG 0.299527 MAX 0.315854 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54279.3 LDB: =============== DONE WITH MIGRATION ================ 54279.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48877000 -199.06 -199.324 -110.706 -199.324 384.334 225.027 -110.706 225.027 -167.939 GPRESSURE: 48877000 -220.835 35.0346 -229.597 -123.348 344.982 327.652 149.937 22.8852 -88.7275 PRESSAVG: 48877000 -24.3937 47.0982 39.6661 47.0982 40.4359 28.3532 39.6661 28.3532 20.5589 GPRESSAVG: 48877000 -24.7929 46.8019 38.4955 45.1935 39.4723 29.3359 41.253 26.9933 20.7851 TIMING: 48877000 CPU: 54279.6, 0.00850987/step Wall: 54279.6, 0.00850987/step, 2.65461 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48877000 1836.7940 10354.9475 6877.5561 91.5953 -67634.3528 -708.6098 0.0000 0.0000 21880.2341 -27301.8358 309.2484 -49182.0699 -27135.2993 310.1425 5.7787 11.8066 310506.9973 12.2004 11.8215 PRESSURE: 48877500 398.286 -325.356 58.6503 -325.356 12.6191 -152.969 58.6503 -152.969 428.859 GPRESSURE: 48877500 338.22 -275.234 92.9193 -435.082 -7.60817 83.9793 46.3837 -249.126 529.511 PRESSAVG: 48877500 -41.2485 59.8253 -79.7086 59.8253 3.79134 -45.6164 -79.7086 -45.6164 21.6965 GPRESSAVG: 48877500 -40.0992 59.2145 -79.0874 59.1978 3.49718 -44.4093 -80.8794 -46.0182 21.7984 TIMING: 48877500 CPU: 54283.8, 0.00841905/step Wall: 54283.8, 0.00841905/step, 2.62511 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48877500 1786.3331 10375.2782 6889.0995 90.1216 -67612.9322 -710.8527 0.0000 0.0000 21968.7948 -27214.1576 310.5001 -49182.9525 -27047.6598 309.9467 279.9214 286.7076 310270.3757 -5.2535 -4.9345 PRESSURE: 48878000 307.934 -120.693 -59.3014 -120.693 361.296 0.839298 -59.3014 0.839298 82.1385 GPRESSURE: 48878000 344.356 -154.432 -118.466 -235.961 377.907 74.0311 163.577 -86.9046 86.29 PRESSAVG: 48878000 -6.99495 67.5962 -72.3393 67.5962 -27.6617 10.8291 -72.3393 10.8291 -12.7566 GPRESSAVG: 48878000 -6.64796 69.5318 -72.4496 65.8832 -26.4843 11.1928 -72.487 9.41476 -11.6109 TIMING: 48878000 CPU: 54288, 0.00844058/step Wall: 54288, 0.00844058/step, 2.63065 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48878000 1835.7349 10287.7086 6888.7962 81.5787 -67614.1446 -738.1604 0.0000 0.0000 21828.8305 -27429.6560 308.5219 -49258.4866 -27264.8715 310.1378 250.4561 269.5177 310927.0726 -15.8044 -14.9144 LDB: ============= START OF LOAD BALANCING ============== 54292.5 LDB: ============== END OF LOAD BALANCING =============== 54292.5 LDB: =============== DONE WITH MIGRATION ================ 54292.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54292.8 LDB: Largest compute 130 load 0.042999 is 14.3% of average load 0.300252 LDB: Average compute 0.010263 is 3.4% of average load 0.300252 LDB: TIME 54292.8 LOAD: AVG 0.300252 MAX 0.321481 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54292.8 LOAD: AVG 0.300252 MAX 0.321481 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54292.8 LOAD: AVG 0.300252 MAX 0.316603 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54292.8 LDB: =============== DONE WITH MIGRATION ================ 54292.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48878500 -475.193 182.305 87.7872 182.305 -101.505 107.807 87.7872 107.807 -274.746 GPRESSURE: 48878500 -424.535 285.805 130.879 397.606 -225.433 154.812 -52.7911 -36.5928 -233.604 PRESSAVG: 48878500 18.6407 -30.3257 37.1674 -30.3257 34.3074 -31.6026 37.1674 -31.6026 -41.901 GPRESSAVG: 48878500 16.9411 -30.5746 36.0792 -30.18 32.1168 -31.5967 39.1985 -32.9515 -39.7118 TIMING: 48878500 CPU: 54292.2, 0.00845589/step Wall: 54292.2, 0.00845589/step, 2.63425 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48878500 1784.6720 10491.1621 6920.1249 89.4609 -67795.8735 -892.2092 0.0000 0.0000 22061.8247 -27340.8382 311.8149 -49402.6629 -27158.6546 309.5606 -283.8147 -294.5240 310842.3487 3.6824 3.1153 PRESSURE: 48879000 -803.26 431.456 161.817 431.456 -194.973 -344.564 161.817 -344.564 -68.2722 GPRESSURE: 48879000 -771.54 307.76 67.2749 176.668 -307.845 -323.601 2.72532 -395.679 50.5817 PRESSAVG: 48879000 -36.7831 -22.736 55.3902 -22.736 23.8292 19.8727 55.3902 19.8727 11.2315 GPRESSAVG: 48879000 -35.6966 -20.4005 56.1071 -22.8546 25.376 19.7449 55.2116 21.6337 11.7646 TIMING: 48879000 CPU: 54296.4, 0.00839086/step Wall: 54296.4, 0.00839086/step, 2.61282 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48879000 1890.1137 10360.0103 6928.3726 77.1205 -67637.4996 -854.6122 0.0000 0.0000 21999.4853 -27237.0093 310.9339 -49236.4947 -27061.2333 310.5144 -355.5017 -342.9343 310701.5465 -0.5741 0.4813 PRESSURE: 48879500 409.315 -301.893 109.482 -301.893 -223.863 -46.3904 109.482 -46.3904 -71.5442 GPRESSURE: 48879500 329.024 -222.333 70.3554 -227.357 -215.396 -83.2106 -64.0221 -61.9723 -2.02359 PRESSAVG: 48879500 -0.20005 -33.2368 -10.6775 -33.2368 -28.7009 13.6022 -10.6775 13.6022 -2.33815 GPRESSAVG: 48879500 -0.706386 -34.4376 -10.4209 -33.0277 -30.605 14.705 -13.6691 11.4382 -2.75328 TIMING: 48879500 CPU: 54300.6, 0.00839084/step Wall: 54300.6, 0.00839084/step, 2.61165 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48879500 1895.0375 10403.6424 6852.1039 77.3933 -67670.4028 -682.6689 0.0000 0.0000 22070.5597 -27054.3349 311.9384 -49124.8946 -26876.0571 311.0353 37.9692 37.2016 312349.4861 -10.4130 -11.3549 LDB: ============= START OF LOAD BALANCING ============== 54305.9 LDB: ============== END OF LOAD BALANCING =============== 54305.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 54305.9 LDB: ============= START OF LOAD BALANCING ============== 54306.3 LDB: Largest compute 145 load 0.041883 is 13.9% of average load 0.301634 LDB: Average compute 0.010236 is 3.4% of average load 0.301634 LDB: TIME 54306.3 LOAD: AVG 0.301634 MAX 0.323047 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54306.3 LOAD: AVG 0.301634 MAX 0.323047 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54306.3 LOAD: AVG 0.301634 MAX 0.317371 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54306.3 LDB: =============== DONE WITH MIGRATION ================ 54306.3 Info: useSync: 1 useProxySync: 0 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 434.072 -501.857 44.4675 -501.857 292.971 -10.3509 44.4675 -10.3509 171.589 GPRESSURE: 48880000 584.63 -600.667 147.803 -368.636 317.823 -46.9321 83.071 -217.218 99.8735 PRESSAVG: 48880000 55.2515 -50.106 0.274381 -50.106 -52.4434 48.3007 0.274381 48.3007 -20.5977 GPRESSAVG: 48880000 55.7778 -49.6478 -0.380927 -50.1655 -51.5238 46.8986 -0.593994 49.4735 -20.9321 TIMING: 48880000 CPU: 54304.8, 0.00842348/step Wall: 54304.8, 0.00842348/step, 2.62064 hours remaining, 3881.757812 MB of memory 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 1875.7671 10254.3930 6856.8146 73.6187 -67995.3203 -344.9803 0.0000 0.0000 21909.3967 -27370.3105 309.6606 -49279.7072 -27193.6014 310.3717 299.5442 334.1089 310476.4747 -5.9298 -5.5594 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48880000 PRESSURE: 48880500 318.985 113.392 387.959 113.392 420.408 112.373 387.959 112.373 758.117 GPRESSURE: 48880500 300.056 -41.5381 396.002 81.5565 435.324 95.3204 66.9132 48.4637 825.24 PRESSAVG: 48880500 84.9581 -36.2987 -26.604 -36.2987 -52.0321 25.3492 -26.604 25.3492 -32.9955 GPRESSAVG: 48880500 83.7867 -33.3312 -26.2011 -37.2948 -50.254 26.0724 -26.6027 27.3754 -32.9193 TIMING: 48880500 CPU: 54309, 0.00842335/step Wall: 54309, 0.00842335/step, 2.61943 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48880500 1829.1879 10320.0455 6831.1801 85.0284 -67994.4508 -403.7422 0.0000 0.0000 21953.7987 -27378.9522 310.2881 -49332.7510 -27200.0838 309.1051 499.1699 520.2066 311853.5994 -0.0232 0.2045 PRESSURE: 48881000 -274.125 -382.941 -114.106 -382.941 -795.263 613.954 -114.106 613.954 -202.287 GPRESSURE: 48881000 -204.639 -241.521 -75.8454 -525.919 -652.284 633.531 139.177 801.117 -294.403 PRESSAVG: 48881000 -34.5054 40.1701 -39.7402 40.1701 56.4916 -12.2862 -39.7402 -12.2862 31.8215 GPRESSAVG: 48881000 -33.7303 40.7915 -39.9427 40.0218 57.0626 -11.9147 -40.3254 -12.0965 31.5692 TIMING: 48881000 CPU: 54313.2, 0.00836603/step Wall: 54313.2, 0.00836603/step, 2.60044 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48881000 1853.4925 10302.6596 6927.8161 74.0569 -67584.5464 -623.7976 0.0000 0.0000 21678.3400 -27371.9790 306.3949 -49050.3190 -27204.6994 308.7317 -423.8916 -383.7754 312432.6533 17.9359 18.3005 PRESSURE: 48881500 -4.25566 91.5876 40.1123 91.5876 121.321 -222.435 40.1123 -222.435 196.274 GPRESSURE: 48881500 31.2027 207.222 133.964 -35.9835 256.323 -196.823 105.433 -80.1599 142.845 PRESSAVG: 48881500 -8.96504 -29.4144 -54.5088 -29.4144 12.9563 -2.30245 -54.5088 -2.30245 2.68523 GPRESSAVG: 48881500 -9.50851 -30.0958 -53.8131 -28.7989 12.4359 -2.60454 -53.9086 -3.92016 1.8214 TIMING: 48881500 CPU: 54317.4, 0.00840284/step Wall: 54317.4, 0.00840284/step, 2.61072 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48881500 1840.3964 10420.1691 6826.8934 65.7007 -67837.4410 -513.7267 0.0000 0.0000 21916.9255 -27281.0826 309.7670 -49198.0081 -27115.8827 309.2100 104.4464 143.4569 312141.4784 2.2255 1.5829 LDB: ============= START OF LOAD BALANCING ============== 54319.4 LDB: ============== END OF LOAD BALANCING =============== 54319.4 LDB: =============== DONE WITH MIGRATION ================ 54319.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54319.7 LDB: Largest compute 130 load 0.043917 is 14.6% of average load 0.300134 LDB: Average compute 0.010220 is 3.4% of average load 0.300134 LDB: TIME 54319.7 LOAD: AVG 0.300134 MAX 0.32022 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54319.7 LOAD: AVG 0.300134 MAX 0.32022 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54319.7 LOAD: AVG 0.300134 MAX 0.316315 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54319.7 LDB: =============== DONE WITH MIGRATION ================ 54319.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48882000 116.035 -215.336 173.723 -215.336 280.121 -21.5731 173.723 -21.5731 366.953 GPRESSURE: 48882000 97.6704 -75.2438 211.514 -37.0606 285.914 -125.223 57.1956 54.3625 409.755 PRESSAVG: 48882000 42.0486 0.25886 -2.32218 0.25886 9.22211 -38.4447 -2.32218 -38.4447 41.7906 GPRESSAVG: 48882000 41.5906 -0.106792 0.491327 1.80477 9.47553 -38.1215 -3.17563 -39.3955 41.4564 TIMING: 48882000 CPU: 54321.6, 0.00845539/step Wall: 54321.6, 0.00845539/step, 2.62587 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48882000 1776.5641 10201.0249 6880.6805 88.5674 -67766.6942 -467.2570 0.0000 0.0000 21839.9052 -27447.2090 308.6784 -49287.1142 -27276.1910 309.8508 254.3697 264.4465 311162.0069 31.0204 30.8408 PRESSURE: 48882500 -442.755 -102.908 -166.45 -102.908 -188.294 377.288 -166.45 377.288 -98.1189 GPRESSURE: 48882500 -388.525 -42.566 -86.1056 -40.916 -139.94 467.607 -146.792 360.165 -66.1958 PRESSAVG: 48882500 13.3889 -46.9825 19.081 -46.9825 -11.2814 -56.5079 19.081 -56.5079 43.8084 GPRESSAVG: 48882500 14.8324 -45.5286 18.518 -48.6699 -10.5011 -57.1331 19.8048 -52.4479 43.297 TIMING: 48882500 CPU: 54325.9, 0.00842769/step Wall: 54325.9, 0.00842769/step, 2.6161 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48882500 1853.5458 10395.4947 6835.6809 85.0832 -67777.3790 -576.3447 0.0000 0.0000 21931.9780 -27251.9412 309.9797 -49183.9192 -27089.9853 308.5361 -243.0561 -198.2201 312619.0697 15.3053 15.8761 PRESSURE: 48883000 773.449 -123.532 -472.135 -123.532 489.545 -342.66 -472.135 -342.66 -312.6 GPRESSURE: 48883000 663.4 -102.708 -455.924 -222.002 637.423 -336.183 -440.189 -361.786 -337.587 PRESSAVG: 48883000 -1.50238 -36.8154 3.1777 -36.8154 50.9275 34.5732 3.1777 34.5732 -4.31715 GPRESSAVG: 48883000 -1.6579 -38.9593 4.36737 -36.2802 51.2745 34.57 1.74099 33.2865 -4.83707 TIMING: 48883000 CPU: 54330.1, 0.00845216/step Wall: 54330.1, 0.00845216/step, 2.62252 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48883000 1866.6326 10317.3761 6879.5275 86.5607 -67505.6379 -536.3954 0.0000 0.0000 21793.0582 -27098.8781 308.0163 -48891.9364 -26933.4693 309.8692 316.7977 321.0785 312419.3836 15.0360 14.9265 LDB: ============= START OF LOAD BALANCING ============== 54332.9 LDB: ============== END OF LOAD BALANCING =============== 54332.9 LDB: =============== DONE WITH MIGRATION ================ 54332.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54333.2 LDB: Largest compute 145 load 0.043540 is 14.6% of average load 0.299144 LDB: Average compute 0.010191 is 3.4% of average load 0.299144 LDB: TIME 54333.2 LOAD: AVG 0.299144 MAX 0.32355 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54333.2 LOAD: AVG 0.299144 MAX 0.32355 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54333.2 LOAD: AVG 0.299144 MAX 0.315341 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54333.2 LDB: =============== DONE WITH MIGRATION ================ 54333.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48883500 -4.60499 -215.154 -120.234 -215.154 -59.9643 -31.7875 -120.234 -31.7875 841.196 GPRESSURE: 48883500 89.2751 -225.484 -40.2207 -209.139 16.3055 -56.6273 -272.22 135.318 847.892 PRESSAVG: 48883500 -6.81964 16.9806 -8.52605 16.9806 -83.5824 -21.7846 -8.52605 -21.7846 -7.35502 GPRESSAVG: 48883500 -8.28332 17.0887 -10.051 17.8315 -82.7293 -24.1544 -9.29106 -20.4211 -7.68174 TIMING: 48883500 CPU: 54334.3, 0.00845886/step Wall: 54334.3, 0.00845886/step, 2.62342 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48883500 1852.0830 10375.2197 6897.5157 77.3706 -67809.1686 -478.2949 0.0000 0.0000 22074.7783 -27010.4962 311.9980 -49085.2745 -26847.8024 310.7491 258.8756 317.8241 312115.6459 -32.5857 -32.8981 PRESSURE: 48884000 832.115 43.4303 116.183 43.4303 330.889 16.972 116.183 16.972 -375.037 GPRESSURE: 48884000 766.382 78.1688 -30.0973 -53.3469 390.622 -80.9361 339.861 126.816 -245.637 PRESSAVG: 48884000 27.8806 -1.52301 40.1106 -1.52301 -6.07748 19.4041 40.1106 19.4041 33.6838 GPRESSAVG: 48884000 29.0471 -0.782849 40.5603 -1.41871 -7.43515 19.4074 40.8318 20.5381 34.4433 TIMING: 48884000 CPU: 54338.5, 0.00834023/step Wall: 54338.5, 0.00834023/step, 2.58547 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48884000 1837.3640 10332.9214 6864.7503 62.4142 -67668.2994 -510.1435 0.0000 0.0000 21924.1400 -27156.8531 309.8690 -49080.9931 -26991.0301 310.4674 262.6557 303.7889 311151.3783 18.4956 18.6851 PRESSURE: 48884500 -442.345 -106.878 86.4575 -106.878 126.733 58.9468 86.4575 58.9468 -121.901 GPRESSURE: 48884500 -526.908 -103.686 -93.4246 -16.343 250.131 68.4434 84.164 -128.216 -70.5556 PRESSAVG: 48884500 46.8529 16.1694 -52.8987 16.1694 -19.8892 -0.992344 -52.8987 -0.992344 14.2524 GPRESSAVG: 48884500 48.6583 16.4406 -53.7548 16.9905 -18.4105 -1.75697 -51.8476 -2.27339 13.2236 TIMING: 48884500 CPU: 54342.7, 0.00835872/step Wall: 54342.7, 0.00835872/step, 2.59004 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48884500 1855.7707 10297.1325 6931.4679 75.6166 -67669.9120 -670.0714 0.0000 0.0000 21864.5460 -27315.4497 309.0267 -49179.9957 -27145.0497 309.5888 -145.8377 -115.7776 313115.6064 13.7387 14.4904 LDB: ============= START OF LOAD BALANCING ============== 54346.3 LDB: ============== END OF LOAD BALANCING =============== 54346.3 LDB: =============== DONE WITH MIGRATION ================ 54346.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54346.6 LDB: Largest compute 1392 load 0.045797 is 15.3% of average load 0.299757 LDB: Average compute 0.010223 is 3.4% of average load 0.299757 LDB: TIME 54346.6 LOAD: AVG 0.299757 MAX 0.319645 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54346.6 LOAD: AVG 0.299757 MAX 0.319645 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54346.6 LOAD: AVG 0.299757 MAX 0.316235 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54346.6 LDB: =============== DONE WITH MIGRATION ================ 54346.7 Info: useSync: 1 useProxySync: 0 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 -330.967 20.1602 248.393 20.1602 -326.722 78.7011 248.393 78.7011 -616.941 GPRESSURE: 48885000 -208.217 21.8111 151.593 -43.5736 -461.318 161.463 266.209 -151.468 -509.875 PRESSAVG: 48885000 -24.667 76.4948 -43.1604 76.4948 -8.2686 22.3983 -43.1604 22.3983 -22.9203 GPRESSAVG: 48885000 -25.6204 77.6923 -42.882 78.0024 -9.15338 21.5081 -45.9641 23.6395 -22.9247 TIMING: 48885000 CPU: 54347, 0.00864554/step Wall: 54347, 0.00864554/step, 2.67772 hours remaining, 3881.757812 MB of memory 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 1861.9738 10288.5291 6917.8489 78.9678 -67934.6395 -520.4781 0.0000 0.0000 21998.2123 -27309.5857 310.9159 -49307.7980 -27125.7134 309.3749 -424.8766 -393.1363 311761.7390 -18.6186 -19.2328 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48885000 PRESSURE: 48885500 -4.97852 3.17156 -33.1069 3.17156 -16.132 -301.359 -33.1069 -301.359 -20.2626 GPRESSURE: 48885500 46.7971 -50.1183 -24.8236 -124.746 -20.3847 -367.269 -13.9208 -154.083 -35.5523 PRESSAVG: 48885500 -113.665 -8.65832 0.661068 -8.65832 83.2637 -70.8802 0.661068 -70.8802 6.00088 GPRESSAVG: 48885500 -112.781 -8.32375 -1.35581 -9.47786 84.321 -69.2125 -2.47659 -71.1466 5.76427 TIMING: 48885500 CPU: 54351.2, 0.00844213/step Wall: 54351.2, 0.00844213/step, 2.61354 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48885500 1878.1015 10351.4042 6938.9390 83.5207 -67946.1059 -558.2926 0.0000 0.0000 22076.5575 -27175.8756 312.0232 -49252.4331 -27010.6603 310.6715 -13.7910 -3.0466 311042.3413 -8.1334 -7.5652 PRESSURE: 48886000 -311.096 -97.1902 187.949 -97.1902 -144.97 -519.932 187.949 -519.932 -340.186 GPRESSURE: 48886000 -110.107 -152.322 56.9188 88.6332 -242.416 -383.937 208.284 -488.574 -370.666 PRESSAVG: 48886000 9.49399 -13.0972 12.1841 -13.0972 57.9411 0.161631 12.1841 0.161631 -33.2469 GPRESSAVG: 48886000 9.28997 -11.1877 11.4914 -9.58202 56.0985 -0.396055 15.1626 -0.153649 -33.7365 TIMING: 48886000 CPU: 54355.4, 0.00841164/step Wall: 54355.4, 0.00841164/step, 2.60294 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48886000 1885.9013 10353.2668 6878.9032 85.9531 -67662.9074 -652.4071 0.0000 0.0000 21907.1778 -27204.1124 309.6292 -49111.2902 -27032.0169 311.3021 -265.4173 -241.0628 312108.6790 11.3961 10.5507 LDB: ============= START OF LOAD BALANCING ============== 54359.9 LDB: ============== END OF LOAD BALANCING =============== 54359.9 LDB: =============== DONE WITH MIGRATION ================ 54359.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54360.2 LDB: Largest compute 1378 load 0.039435 is 13.1% of average load 0.300295 LDB: Average compute 0.010239 is 3.4% of average load 0.300295 LDB: TIME 54360.2 LOAD: AVG 0.300295 MAX 0.330801 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54360.2 LOAD: AVG 0.300295 MAX 0.330801 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54360.3 LOAD: AVG 0.300295 MAX 0.31623 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54360.3 LDB: =============== DONE WITH MIGRATION ================ 54360.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48886500 -173.135 166.845 -134.501 166.845 -209.733 -40.8576 -134.501 -40.8576 428.15 GPRESSURE: 48886500 -143.693 -33.3914 -33.5975 227.941 -198.363 -4.45426 -255.401 -50.6059 441.564 PRESSAVG: 48886500 -25.6119 -43.504 18.6997 -43.504 63.6632 68.9513 18.6997 68.9513 -2.63873 GPRESSAVG: 48886500 -25.7513 -42.987 18.6815 -44.1307 64.8336 68.9077 17.4799 70.0928 -3.46687 TIMING: 48886500 CPU: 54359.6, 0.00842341/step Wall: 54359.6, 0.00842341/step, 2.60541 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48886500 1864.6324 10201.6117 6795.3943 86.5815 -67650.5255 -700.8480 0.0000 0.0000 21993.8032 -27409.3504 310.8535 -49403.1536 -27239.0844 309.2937 15.0938 33.1693 311373.3214 11.8042 11.8718 PRESSURE: 48887000 -434.938 255.231 -206.558 255.231 -255.243 -403.693 -206.558 -403.693 -279.118 GPRESSURE: 48887000 -536.045 261.641 -345.43 215.985 -272.453 -517.078 -106.221 -470.671 -143.316 PRESSAVG: 48887000 0.466342 20.7717 -11.1755 20.7717 58.288 -73.5433 -11.1755 -73.5433 -1.04085 GPRESSAVG: 48887000 -0.246314 18.8345 -9.99405 20.6631 57.0631 -72.7734 -10.4438 -73.2798 -1.25918 TIMING: 48887000 CPU: 54363.8, 0.00845113/step Wall: 54363.8, 0.00845113/step, 2.61281 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48887000 1898.9807 10319.9772 6832.6455 69.3976 -67429.8211 -667.6352 0.0000 0.0000 21854.7070 -27121.7483 308.8876 -48976.4554 -26952.5768 309.8257 -323.0997 -317.2714 313422.4772 19.2378 18.5192 PRESSURE: 48887500 131.183 162.793 49.0573 162.793 113.476 -70.6291 49.0573 -70.6291 123.821 GPRESSURE: 48887500 132.076 314.468 67.3205 275.985 177.575 -11.9926 189.38 -131.081 112.513 PRESSAVG: 48887500 -30.4273 42.9423 -33.1127 42.9423 -62.6191 2.03547 -33.1127 2.03547 9.919 GPRESSAVG: 48887500 -31.1825 43.3858 -33.8667 43.4277 -59.742 0.433118 -32.9182 3.98392 10.0037 TIMING: 48887500 CPU: 54368.1, 0.00841607/step Wall: 54368.1, 0.00841607/step, 2.6008 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48887500 1837.1879 10352.9685 6752.7399 95.7967 -67743.2425 -476.8250 0.0000 0.0000 22182.8822 -26998.4923 313.5259 -49181.3746 -26818.9192 310.7519 122.8268 140.7213 314599.6764 -27.7091 -26.9736 LDB: ============= START OF LOAD BALANCING ============== 54373.4 LDB: ============== END OF LOAD BALANCING =============== 54373.4 LDB: =============== DONE WITH MIGRATION ================ 54373.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54373.7 LDB: Largest compute 130 load 0.045553 is 15.2% of average load 0.299181 LDB: Average compute 0.010155 is 3.4% of average load 0.299181 LDB: TIME 54373.7 LOAD: AVG 0.299181 MAX 0.321428 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54373.7 LOAD: AVG 0.299181 MAX 0.321428 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54373.7 LOAD: AVG 0.299181 MAX 0.315427 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54373.7 LDB: =============== DONE WITH MIGRATION ================ 54373.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48888000 -154.916 93.5747 309.436 93.5747 532.878 76.4873 309.436 76.4873 359.565 GPRESSURE: 48888000 -21.0078 239.562 288.66 84.9077 689.984 189.837 305.075 146.064 187.942 PRESSAVG: 48888000 66.9913 45.3543 -18.8913 45.3543 -40.6836 -7.77025 -18.8913 -7.77025 2.92994 GPRESSAVG: 48888000 67.8911 46.5793 -19.3974 45.1786 -41.4653 -9.17932 -18.5656 -6.9088 3.11402 TIMING: 48888000 CPU: 54372.3, 0.00842273/step Wall: 54372.3, 0.00842273/step, 2.60169 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48888000 1876.8348 10376.6652 6891.8830 88.4147 -67669.5038 -365.5129 0.0000 0.0000 21972.8978 -26828.3211 310.5581 -48801.2190 -26659.8881 311.1129 245.8423 285.6393 313117.6558 9.7459 9.8466 PRESSURE: 48888500 145.201 -270.613 -226.577 -270.613 89.3886 237.972 -226.577 237.972 -78.9795 GPRESSURE: 48888500 69.9601 -420.902 -381.473 -221.66 208.838 246.697 -345.883 337.469 -93.9986 PRESSAVG: 48888500 -24.8808 4.7977 -53.7438 4.7977 31.2045 -23.1805 -53.7438 -23.1805 -41.3029 GPRESSAVG: 48888500 -26.3234 5.34043 -53.962 4.56272 30.6073 -23.2413 -54.9657 -23.7488 -41.9424 TIMING: 48888500 CPU: 54376.5, 0.00840884/step Wall: 54376.5, 0.00840884/step, 2.59623 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48888500 1899.2432 10350.0616 6908.4368 84.1849 -67492.9768 -591.2454 0.0000 0.0000 22173.4506 -26668.8450 313.3926 -48842.2956 -26497.4263 312.8860 51.8699 61.5997 314357.6495 -11.6597 -12.5529 PRESSURE: 48889000 -187.183 -156.261 103.625 -156.261 335.265 -123.963 103.625 -123.963 400.789 GPRESSURE: 48889000 -129.888 -228.833 147.001 -10.32 225.602 -156.227 -137.814 -143.702 495.987 PRESSAVG: 48889000 -23.2312 71.1706 -33.9217 71.1706 37.1645 36.608 -33.9217 36.608 -8.53699 GPRESSAVG: 48889000 -24.4178 70.3964 -37.2864 70.2914 35.9753 36.5911 -35.1259 35.2915 -6.95822 TIMING: 48889000 CPU: 54380.7, 0.00844453/step Wall: 54380.7, 0.00844453/step, 2.60608 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48889000 1846.3269 10409.6380 6908.9666 91.9943 -67638.9463 -541.3233 0.0000 0.0000 21942.3362 -26981.0077 310.1261 -48923.3438 -26803.2518 310.8007 182.9567 197.2337 313082.1100 1.7988 1.5331 PRESSURE: 48889500 -318.452 156.544 -65.123 156.544 175.445 93.0853 -65.123 93.0853 -45.6104 GPRESSURE: 48889500 -446.053 52.3601 -37.8682 116.756 169.97 135.408 -184.933 20.9174 151.129 PRESSAVG: 48889500 -31.9982 12.1356 -25.2108 12.1356 -4.14714 26.6631 -25.2108 26.6631 1.15706 GPRESSAVG: 48889500 -31.5178 11.4795 -24.6829 12.1544 -3.15573 28.8807 -25.7587 27.4217 1.17387 TIMING: 48889500 CPU: 54385, 0.00852183/step Wall: 54385, 0.00852183/step, 2.62875 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48889500 1815.2543 10366.7201 6889.2433 80.8500 -67829.0136 -512.5579 0.0000 0.0000 21988.8386 -27200.6652 310.7834 -49189.5038 -27030.4630 310.6384 -62.8723 -41.6513 312816.0499 -11.6628 -11.1665 LDB: ============= START OF LOAD BALANCING ============== 54386.9 LDB: ============== END OF LOAD BALANCING =============== 54386.9 LDB: =============== DONE WITH MIGRATION ================ 54386.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54387.3 LDB: Largest compute 130 load 0.041125 is 13.8% of average load 0.298871 LDB: Average compute 0.010191 is 3.4% of average load 0.298871 LDB: TIME 54387.3 LOAD: AVG 0.298871 MAX 0.329691 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54387.3 LOAD: AVG 0.298871 MAX 0.329691 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54387.3 LOAD: AVG 0.298871 MAX 0.31426 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54387.3 LDB: =============== DONE WITH MIGRATION ================ 54387.3 Info: useSync: 1 useProxySync: 0 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 539.539 170.135 381.226 170.135 372.895 -358.368 381.226 -358.368 -44.4928 GPRESSURE: 48890000 570.693 82.4157 109.673 89.922 549.33 -232.163 332.481 -359.848 -169.141 PRESSAVG: 48890000 18.2385 -26.2689 29.4752 -26.2689 2.66772 0.506065 29.4752 0.506065 1.83384 GPRESSAVG: 48890000 16.9121 -25.8127 28.7509 -27.4921 1.68408 1.69956 30.2913 -0.292807 3.03395 TIMING: 48890000 CPU: 54389.2, 0.00849915/step Wall: 54389.2, 0.00849915/step, 2.62057 hours remaining, 3881.757812 MB of memory 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 1837.9168 10308.9055 6859.3486 93.8427 -67631.9062 -600.3447 0.0000 0.0000 21849.5682 -27282.6692 308.8150 -49132.2374 -27109.5641 310.8808 289.3138 316.9607 311900.8017 7.5800 7.2101 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48890000 PRESSURE: 48890500 -228.152 139.002 30.4446 139.002 224.26 -86.2976 30.4446 -86.2976 156.319 GPRESSURE: 48890500 -277.382 115.556 41.9609 125.508 332.086 -94.2702 -12.7611 -33.4119 139.973 PRESSAVG: 48890500 26.2469 13.8142 14.1241 13.8142 -25.9196 -37.1526 14.1241 -37.1526 12.5956 GPRESSAVG: 48890500 25.8604 14.4571 11.9618 13.7135 -26.0932 -37.9525 13.2349 -36.6984 11.9756 TIMING: 48890500 CPU: 54393.4, 0.00842409/step Wall: 54393.4, 0.00842409/step, 2.59626 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48890500 1874.8499 10367.4581 6855.6842 85.1205 -67934.6294 -559.4965 0.0000 0.0000 21989.4492 -27321.5641 310.7920 -49311.0132 -27159.1530 309.6102 50.8088 64.8923 310922.9671 4.3077 3.9143 PRESSURE: 48891000 -8.21295 -156.564 -145.856 -156.564 -321.722 87.5121 -145.856 87.5121 -176.612 GPRESSURE: 48891000 -117.777 -63.1003 -81.3332 -46.7764 -227.188 190.986 -208.202 220.322 -152.289 PRESSAVG: 48891000 63.1417 20.3507 -28.0504 20.3507 -39.4132 -38.227 -28.0504 -38.227 26.014 GPRESSAVG: 48891000 61.9536 20.6781 -29.6472 20.2147 -40.5653 -37.9454 -26.4419 -40.2597 24.9032 TIMING: 48891000 CPU: 54397.6, 0.00840796/step Wall: 54397.6, 0.00840796/step, 2.59012 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48891000 1869.1727 10414.0326 6884.2135 84.5851 -67463.7229 -859.7208 0.0000 0.0000 21995.8351 -27075.6047 310.8823 -49071.4398 -26904.6884 310.6229 -168.8489 -165.7516 311747.7604 16.5808 15.4305 LDB: ============= START OF LOAD BALANCING ============== 54400.4 LDB: ============== END OF LOAD BALANCING =============== 54400.4 LDB: =============== DONE WITH MIGRATION ================ 54400.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54400.8 LDB: Largest compute 130 load 0.042246 is 14.0% of average load 0.300835 LDB: Average compute 0.010264 is 3.4% of average load 0.300835 LDB: TIME 54400.8 LOAD: AVG 0.300835 MAX 0.327574 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54400.8 LOAD: AVG 0.300835 MAX 0.327574 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54400.8 LOAD: AVG 0.300835 MAX 0.31696 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54400.8 LDB: =============== DONE WITH MIGRATION ================ 54400.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48891500 435.644 475.157 -36.8976 475.157 158.667 -335.478 -36.8976 -335.478 246.365 GPRESSURE: 48891500 436.132 437.629 -0.0945168 449.869 210.085 -192.474 140.699 -258.058 194.232 PRESSAVG: 48891500 49.5598 33.1961 -63.9001 33.1961 10.9488 21.7516 -63.9001 21.7516 -36.2764 GPRESSAVG: 48891500 48.0144 32.0266 -61.665 36.678 10.3631 20.3295 -63.0321 22.5107 -33.6288 TIMING: 48891500 CPU: 54401.8, 0.00840413/step Wall: 54401.8, 0.00840413/step, 2.58777 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48891500 1893.0605 10412.3462 6867.2350 78.6326 -67849.9121 -511.1109 0.0000 0.0000 21837.0035 -27272.7452 308.6374 -49109.7487 -27105.1164 311.7716 280.2256 280.1496 311878.8539 8.0774 8.2496 PRESSURE: 48892000 221.594 172.865 -240.719 172.865 129.517 -250.11 -240.719 -250.11 128.62 GPRESSURE: 48892000 2.1334 15.1869 -197.048 -44.0304 229.54 -271.04 -176.974 -145.629 223.774 PRESSAVG: 48892000 -16.2363 13.2634 -73.7668 13.2634 44.5621 -34.1151 -73.7668 -34.1151 -25.534 GPRESSAVG: 48892000 -16.7921 12.7767 -74.088 12.0836 43.1704 -31.2656 -71.9611 -34.64 -25.1316 TIMING: 48892000 CPU: 54406, 0.00840216/step Wall: 54406, 0.00840216/step, 2.586 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48892000 1947.7897 10234.1892 6859.6162 63.1075 -67532.8145 -828.9493 0.0000 0.0000 22117.2935 -27139.7676 312.5989 -49257.0612 -26963.1296 310.4504 159.9106 151.8157 311435.8157 0.9306 0.4156 PRESSURE: 48892500 -13.552 -46.2722 -406.942 -46.2722 -911.091 -329.634 -406.942 -329.634 709.84 GPRESSURE: 48892500 54.9471 134.617 -292.457 -166.834 -648.638 -230.588 -321.875 -295.625 516.175 PRESSAVG: 48892500 -19.9094 -1.84674 -31.6628 -1.84674 33.1871 21.0784 -31.6628 21.0784 18.3788 GPRESSAVG: 48892500 -19.2361 -2.52502 -31.8168 -2.45166 33.6027 21.5062 -30.1015 20.9526 16.2524 TIMING: 48892500 CPU: 54410.2, 0.00840473/step Wall: 54410.2, 0.00840473/step, 2.58562 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48892500 1874.8083 10337.5526 6812.0554 84.3352 -67638.3261 -619.8844 0.0000 0.0000 22041.7569 -27107.7021 311.5313 -49149.4590 -26935.6034 311.0145 -71.6011 -25.8384 311528.4901 10.5522 10.2063 LDB: ============= START OF LOAD BALANCING ============== 54413.9 LDB: ============== END OF LOAD BALANCING =============== 54413.9 LDB: =============== DONE WITH MIGRATION ================ 54413.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54414.2 LDB: Largest compute 1392 load 0.044201 is 14.7% of average load 0.301601 LDB: Average compute 0.010247 is 3.4% of average load 0.301601 LDB: TIME 54414.2 LOAD: AVG 0.301601 MAX 0.327484 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54414.2 LOAD: AVG 0.301601 MAX 0.327484 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54414.2 LOAD: AVG 0.301601 MAX 0.318105 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54414.2 LDB: =============== DONE WITH MIGRATION ================ 54414.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48893000 -227.14 -255.747 42.5434 -255.747 -228.015 -22.4276 42.5434 -22.4276 -75.3544 GPRESSURE: 48893000 -92.3081 -146.155 154.868 -406.237 -256.4 -94.305 2.80714 -215.662 -77.9983 PRESSAVG: 48893000 -40.1122 0.228436 -55.5266 0.228436 -36.3589 14.5062 -55.5266 14.5062 -20.5741 GPRESSAVG: 48893000 -39.9098 -2.11309 -55.4115 0.524451 -36.7112 13.8809 -55.652 14.4895 -19.0032 TIMING: 48893000 CPU: 54414.4, 0.00844348/step Wall: 54414.4, 0.00844348/step, 2.59637 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48893000 1848.9268 10291.4917 6855.8436 77.6424 -67658.6791 -710.9356 0.0000 0.0000 22030.4613 -27265.2489 311.3717 -49295.7102 -27083.5628 310.3493 -176.8364 -142.2355 310675.2991 -32.3484 -31.8747 PRESSURE: 48893500 -263.801 152.367 302.944 152.367 -245.202 281.456 302.944 281.456 -23.4486 GPRESSURE: 48893500 -263.2 225.936 146.859 116.978 -199.782 345.119 307.478 150.783 -12.3746 PRESSAVG: 48893500 -13.5417 5.44283 23.4951 5.44283 -45.8714 19.34 23.4951 19.34 -24.9511 GPRESSAVG: 48893500 -12.1301 4.29349 22.6737 3.43047 -47.4217 18.7171 22.2861 19.1365 -25.3174 TIMING: 48893500 CPU: 54418.7, 0.00842749/step Wall: 54418.7, 0.00842749/step, 2.59028 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48893500 1873.7714 10304.8921 6850.1838 92.7690 -67574.3874 -793.0889 0.0000 0.0000 21964.2513 -27281.6087 310.4359 -49245.8599 -27107.0175 309.8961 -177.4838 -158.4524 311155.6262 -28.1214 -28.2898 PRESSURE: 48894000 665.265 -101.84 -91.6381 -101.84 -15.7603 -355.338 -91.6381 -355.338 38.273 GPRESSURE: 48894000 620.926 -252.051 -175.286 -28.9459 50.6761 -444.775 -49.6488 -543.449 75.9295 PRESSAVG: 48894000 -23.7484 26.9693 31.5048 26.9693 -2.59319 32.6698 31.5048 32.6698 19.9561 GPRESSAVG: 48894000 -25.0127 28.3341 32.8874 27.5512 -1.01368 31.9817 30.6907 32.7617 20.4577 TIMING: 48894000 CPU: 54422.9, 0.00847161/step Wall: 54422.9, 0.00847161/step, 2.60267 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48894000 1867.8416 10346.5564 6829.2583 82.9632 -67964.2327 -512.6267 0.0000 0.0000 21927.0638 -27423.1760 309.9103 -49350.2398 -27250.4614 309.7961 229.2593 249.1773 310538.8096 -2.1285 -1.8562 LDB: ============= START OF LOAD BALANCING ============== 54427.4 LDB: ============== END OF LOAD BALANCING =============== 54427.4 LDB: =============== DONE WITH MIGRATION ================ 54427.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54427.7 LDB: Largest compute 1194 load 0.041766 is 13.9% of average load 0.300810 LDB: Average compute 0.010248 is 3.4% of average load 0.300810 LDB: TIME 54427.7 LOAD: AVG 0.30081 MAX 0.329502 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54427.7 LOAD: AVG 0.30081 MAX 0.329502 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54427.7 LOAD: AVG 0.30081 MAX 0.316095 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54427.7 LDB: =============== DONE WITH MIGRATION ================ 54427.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48894500 88.4047 69.8237 188.773 69.8237 -41.943 179.627 188.773 179.627 -90.8793 GPRESSURE: 48894500 199.184 13.0123 230.456 185.415 -119.688 181.003 240.184 97.0062 -58.2247 PRESSAVG: 48894500 -65.6153 64.9147 17.5063 64.9147 -22.7948 29.0069 17.5063 29.0069 -0.837105 GPRESSAVG: 48894500 -64.7032 64.6478 16.9286 67.8193 -23.0901 31.0019 19.1487 29.1543 1.8923 TIMING: 48894500 CPU: 54427.1, 0.00841976/step Wall: 54427.1, 0.00841977/step, 2.58557 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48894500 1845.3342 10364.3059 6829.5644 96.3000 -68101.3587 -441.2367 0.0000 0.0000 21868.5967 -27538.4943 309.0839 -49407.0910 -27359.1977 308.2365 -14.8059 7.0904 310639.6819 -29.7491 -28.6337 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 -143.397 -44.9309 77.3947 -44.9309 417.966 -314.838 77.3947 -314.838 -402.088 GPRESSURE: 48895000 -98.7575 -86.2799 158.899 10.4581 382.33 -359.48 49.5418 -129.635 -354.332 PRESSAVG: 48895000 37.8848 17.7668 -9.97289 17.7668 -29.9488 -40.7333 -9.97289 -40.7333 -2.23812 GPRESSAVG: 48895000 35.5428 17.9838 -10.4122 17.834 -30.9065 -42.4408 -12.5113 -40.1136 -3.48053 TIMING: 48895000 CPU: 54431.3, 0.00845676/step Wall: 54431.3, 0.00845675/step, 2.59575 hours remaining, 3881.757812 MB of memory 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 1841.8087 10274.9998 6776.6223 82.8833 -67538.0693 -800.1604 0.0000 0.0000 21877.7027 -27484.2129 309.2126 -49361.9156 -27309.6300 309.1897 -42.5064 -23.5863 310725.9348 1.8993 0.3852 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48895000 PRESSURE: 48895500 31.5807 -239.961 385.167 -239.961 74.3527 69.3485 385.167 69.3485 -171.005 GPRESSURE: 48895500 41.4294 -266.83 168.826 -388.064 48.6922 72.1118 245.162 166.771 -143.931 PRESSAVG: 48895500 -50.0306 0.819227 -13.1822 0.819227 39.336 -32.1881 -13.1822 -32.1881 -28.0059 GPRESSAVG: 48895500 -49.8767 1.36507 -14.1332 1.58543 38.126 -31.5651 -14.3859 -32.2745 -28.1295 TIMING: 48895500 CPU: 54435.6, 0.00843677/step Wall: 54435.6, 0.00843677/step, 2.58845 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48895500 1872.2698 10343.8013 6885.9194 83.1952 -67843.6275 -583.1306 0.0000 0.0000 21868.9922 -27372.5802 309.0895 -49241.5724 -27203.3310 309.2141 -21.6906 -17.9363 311738.9379 -12.9002 -13.2934 LDB: ============= START OF LOAD BALANCING ============== 54440.9 LDB: ============== END OF LOAD BALANCING =============== 54440.9 LDB: =============== DONE WITH MIGRATION ================ 54440.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54441.3 LDB: Largest compute 1194 load 0.041990 is 14.0% of average load 0.299267 LDB: Average compute 0.010215 is 3.4% of average load 0.299267 LDB: TIME 54441.3 LOAD: AVG 0.299267 MAX 0.32831 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54441.3 LOAD: AVG 0.299267 MAX 0.32831 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54441.3 LOAD: AVG 0.299267 MAX 0.31554 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54441.3 LDB: =============== DONE WITH MIGRATION ================ 54441.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48896000 -150.653 98.4386 -423.202 98.4386 360.64 64.8407 -423.202 64.8407 -123.181 GPRESSURE: 48896000 -118.363 -85.0293 -455.794 4.27995 254.498 37.3633 -552.883 8.49522 -29.8657 PRESSAVG: 48896000 -37.3347 -22.9127 -37.7128 -22.9127 -39.4417 15.6674 -37.7128 15.6674 -7.26118 GPRESSAVG: 48896000 -38.1739 -22.1832 -36.1372 -21.3107 -39.496 14.993 -36.1755 15.0351 -7.43409 TIMING: 48896000 CPU: 54439.8, 0.0085014/step Wall: 54439.8, 0.0085014/step, 2.6071 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48896000 1844.6804 10324.6231 6843.0926 78.3443 -67770.6224 -480.2720 0.0000 0.0000 22026.6052 -27133.5487 311.3172 -49160.1539 -26970.3411 309.7240 28.9353 35.4230 311084.8932 -28.0125 -28.3680 PRESSURE: 48896500 -465.201 437.544 -140.492 437.544 -86.6304 -53.8493 -140.492 -53.8493 -5.29056 GPRESSURE: 48896500 -334.25 297.504 -133.78 212.162 -142.667 28.2927 -145.238 135.139 -50.8639 PRESSAVG: 48896500 40.2187 29.0484 -48.7283 29.0484 -47.415 -41.1137 -48.7283 -41.1137 4.3314 GPRESSAVG: 48896500 39.2605 26.666 -48.5575 28.5574 -48.3701 -39.3579 -52.0317 -41.4221 5.14656 TIMING: 48896500 CPU: 54444, 0.00840073/step Wall: 54444, 0.00840073/step, 2.57506 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48896500 1858.0337 10459.2644 6840.6304 85.8135 -67515.1473 -737.0625 0.0000 0.0000 22036.1571 -26972.3108 311.4522 -49008.4678 -26807.3881 310.3331 -185.7075 -175.9271 312391.3649 -0.9550 -1.3210 PRESSURE: 48897000 333.393 240.004 420.158 240.004 394.481 159.007 420.158 159.007 483.761 GPRESSURE: 48897000 476.625 84.9063 141.698 246.664 423.415 150.581 561.469 242.684 388.715 PRESSAVG: 48897000 29.6649 31.2428 4.07795 31.2428 -39.2551 -37.5762 4.07795 -37.5762 3.308 GPRESSAVG: 48897000 30.7933 30.9421 1.97782 28.8186 -40.614 -37.6777 4.72228 -38.5199 2.64151 TIMING: 48897000 CPU: 54448.2, 0.00838076/step Wall: 54448.2, 0.00838076/step, 2.56777 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48897000 1857.6597 10493.5610 6869.6718 82.9384 -67489.8063 -795.7766 0.0000 0.0000 22038.2962 -26943.4557 311.4824 -48981.7520 -26783.4342 312.4908 403.8782 429.5852 311049.2454 -2.0941 -2.3931 PRESSURE: 48897500 -187.1 -16.4712 -375.601 -16.4712 157.648 91.4967 -375.601 91.4967 -7.45967 GPRESSURE: 48897500 -122.647 9.12496 -297.904 114.047 191.131 28.7114 -318.908 46.51 -19.7686 PRESSAVG: 48897500 90.4509 -21.0967 53.1499 -21.0967 -79.4214 1.67224 53.1499 1.67224 -10.6594 GPRESSAVG: 48897500 88.4704 -21.8759 53.9741 -19.4699 -78.9252 2.23103 54.2457 -0.068629 -9.81165 TIMING: 48897500 CPU: 54452.4, 0.00841366/step Wall: 54452.4, 0.00841366/step, 2.57668 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48897500 1847.3706 10320.2595 6836.0545 76.9123 -67707.8386 -597.3071 0.0000 0.0000 21990.5891 -27233.9597 310.8081 -49224.5487 -27063.0233 311.3724 -12.3038 16.2386 312064.7757 0.1233 -0.0888 LDB: ============= START OF LOAD BALANCING ============== 54454.4 LDB: ============== END OF LOAD BALANCING =============== 54454.4 LDB: =============== DONE WITH MIGRATION ================ 54454.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54454.7 LDB: Largest compute 145 load 0.043445 is 14.4% of average load 0.300985 LDB: Average compute 0.010248 is 3.4% of average load 0.300985 LDB: TIME 54454.7 LOAD: AVG 0.300985 MAX 0.323727 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54454.7 LOAD: AVG 0.300985 MAX 0.323727 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54454.7 LOAD: AVG 0.300985 MAX 0.317326 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54454.7 LDB: =============== DONE WITH MIGRATION ================ 54454.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48898000 283.074 2.00203 -196.078 2.00203 -195.696 -47.3907 -196.078 -47.3907 -24.3684 GPRESSURE: 48898000 348.961 73.3069 -228.466 -46.7467 -187.004 -165.024 16.7028 -143.798 -120.579 PRESSAVG: 48898000 -7.84303 25.1229 17.4035 25.1229 35.19 14.993 17.4035 14.993 7.93825 GPRESSAVG: 48898000 -8.31367 25.938 17.0487 23.0189 36.8726 14.8701 17.9588 16.4588 7.90566 TIMING: 48898000 CPU: 54456.6, 0.0084074/step Wall: 54456.6, 0.0084074/step, 2.5736 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48898000 1797.7380 10380.3397 6893.8284 93.5084 -67697.7844 -709.3107 0.0000 0.0000 22131.6364 -27110.0442 312.8016 -49241.6806 -26930.4367 310.7379 21.0032 13.7929 310939.0628 11.7617 12.1549 PRESSURE: 48898500 -392.824 308.517 442.807 308.517 -349.762 48.5689 442.807 48.5689 -66.1846 GPRESSURE: 48898500 -387.539 233.032 441.911 263.506 -114.916 59.0275 438.893 80.4619 -259.074 PRESSAVG: 48898500 28.4223 -4.25611 45.3679 -4.25611 -21.1922 7.15972 45.3679 7.15972 -23.424 GPRESSAVG: 48898500 27.1539 -2.87269 46.0517 -3.32404 -20.8675 8.63736 45.8236 7.55135 -22.0834 TIMING: 48898500 CPU: 54460.8, 0.00842383/step Wall: 54460.8, 0.00842383/step, 2.57746 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48898500 1883.6336 10417.8512 6841.0470 78.0502 -67831.3524 -627.2341 0.0000 0.0000 22147.0865 -27090.9180 313.0200 -49238.0045 -26926.9835 310.9246 -269.5900 -253.8430 311634.7753 -5.3980 -5.2657 PRESSURE: 48899000 -210.386 6.35618 -535.731 6.35618 25.9923 68.2294 -535.731 68.2294 103.452 GPRESSURE: 48899000 -249.592 -5.13894 -399.05 -22.9033 77.9373 151.501 -582.014 67.2644 155.709 PRESSAVG: 48899000 22.1851 8.78328 -52.4128 8.78328 -58.7817 -20.5494 -52.4128 -20.5494 24.3913 GPRESSAVG: 48899000 19.265 8.7229 -53.3584 9.62484 -59.0156 -20.5628 -51.9934 -19.0802 23.9623 TIMING: 48899000 CPU: 54465, 0.00834507/step Wall: 54465, 0.00834507/step, 2.5522 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48899000 1844.2408 10328.2556 6864.6871 83.7499 -67521.1966 -732.7626 0.0000 0.0000 21855.0919 -27277.9340 308.8930 -49133.0259 -27097.1965 311.0960 -26.9805 -5.3153 311431.8567 -4.0684 -5.2628 LDB: ============= START OF LOAD BALANCING ============== 54467.8 LDB: ============== END OF LOAD BALANCING =============== 54467.8 LDB: =============== DONE WITH MIGRATION ================ 54467.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54468.1 LDB: Largest compute 1136 load 0.040932 is 13.7% of average load 0.299468 LDB: Average compute 0.010193 is 3.4% of average load 0.299468 LDB: TIME 54468.1 LOAD: AVG 0.299468 MAX 0.321124 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54468.1 LOAD: AVG 0.299468 MAX 0.321124 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54468.1 LOAD: AVG 0.299468 MAX 0.315731 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54468.1 LDB: =============== DONE WITH MIGRATION ================ 54468.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48899500 603.203 51.0305 245.275 51.0305 71.1661 -318.94 245.275 -318.94 355.311 GPRESSURE: 48899500 546.476 -72.5122 115.196 145.261 17.4164 -272.906 24.8424 -462.513 451.856 PRESSAVG: 48899500 7.71739 -75.5008 27.5601 -75.5008 -72.8921 -40.6855 27.5601 -40.6855 10.6905 GPRESSAVG: 48899500 7.12581 -76.2721 27.5653 -76.8767 -71.6499 -42.6797 27.3236 -39.6588 11.1211 TIMING: 48899500 CPU: 54469.2, 0.00836454/step Wall: 54469.2, 0.00836454/step, 2.55699 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48899500 1850.4000 10304.7342 6852.4838 104.1321 -67923.0523 -556.1194 0.0000 0.0000 21950.1011 -27417.3204 310.2359 -49367.4216 -27245.4191 309.5935 343.2268 338.5831 310230.2862 -18.1614 -17.8010 WRITING COORDINATES TO DCD FILE AT STEP 48900000 WRITING COORDINATES TO RESTART FILE AT STEP 48900000 FINISHED WRITING RESTART COORDINATES PRESSURE: 48900000 356.279 -213.457 -141.066 -213.457 237.231 -44.8125 -141.066 -44.8125 -173.737 GPRESSURE: 48900000 342.154 -183.119 -305.132 -117.671 278.108 -181.943 -187.989 90.7638 -194.454 PRESSAVG: 48900000 29.3753 -13.0721 -37.342 -13.0721 -39.2357 10.1726 -37.342 10.1726 12.05 GPRESSAVG: 48900000 29.249 -13.8168 -36.5122 -14.7136 -38.7614 10.7267 -38.0884 10.1531 11.5469 TIMING: 48900000 CPU: 54473.4, 0.00842772/step Wall: 54473.4, 0.00842772/step, 2.57514 hours remaining, 3881.757812 MB of memory 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 1874.4100 10370.5641 6759.7972 72.7112 -67565.9965 -669.3515 0.0000 0.0000 22093.9833 -27063.8821 312.2695 -49157.8654 -26885.1000 310.8097 139.9243 141.9358 311319.7851 0.7299 0.6782 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48900000 WRITING VELOCITIES TO RESTART FILE AT STEP 48900000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48900500 -511.87 -308.13 261.669 -308.13 -168.74 -21.5587 261.669 -21.5587 298.674 GPRESSURE: 48900500 -242.812 -313.558 270.464 -181.09 -257.293 -22.3166 329.623 -175.16 164.436 PRESSAVG: 48900500 52.113 -38.8757 17.6042 -38.8757 -18.2391 -19.0287 17.6042 -19.0287 -11.978 GPRESSAVG: 48900500 52.324 -38.9149 16.3873 -38.8216 -17.9033 -18.8448 18.0325 -19.2219 -11.6062 TIMING: 48900500 CPU: 54477.6, 0.00840613/step Wall: 54477.6, 0.00840614/step, 2.56737 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48900500 1857.4185 10398.6735 6863.4013 91.4139 -67885.7686 -700.4751 0.0000 0.0000 21902.0927 -27473.2438 309.5573 -49375.3365 -27307.2173 310.3683 -127.3121 -111.8896 311705.5038 7.2986 7.6048 LDB: ============= START OF LOAD BALANCING ============== 54481.2 LDB: ============== END OF LOAD BALANCING =============== 54481.2 LDB: =============== DONE WITH MIGRATION ================ 54481.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54481.6 LDB: Largest compute 1458 load 0.042669 is 14.2% of average load 0.300493 LDB: Average compute 0.010251 is 3.4% of average load 0.300493 LDB: TIME 54481.6 LOAD: AVG 0.300493 MAX 0.319326 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54481.6 LOAD: AVG 0.300493 MAX 0.319326 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54481.6 LOAD: AVG 0.300493 MAX 0.316769 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54481.6 LDB: =============== DONE WITH MIGRATION ================ 54481.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48901000 -232.242 -289.892 87.4555 -289.892 -221.626 196.375 87.4555 196.375 -508.139 GPRESSURE: 48901000 -205.899 -481.01 127.037 -243.657 -303.554 189.322 -65.0957 137.457 -340.318 PRESSAVG: 48901000 32.5074 -41.4151 -22.8453 -41.4151 -5.25479 -13.0865 -22.8453 -13.0865 -3.18928 GPRESSAVG: 48901000 32.6539 -38.4686 -21.5275 -43.2988 -5.96891 -15.268 -19.7788 -11.8235 -2.04584 TIMING: 48901000 CPU: 54481.8, 0.00839386/step Wall: 54481.8, 0.00839386/step, 2.56246 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48901000 1881.0593 10369.3100 6818.4742 94.2871 -67675.7285 -679.6293 0.0000 0.0000 21830.3396 -27361.8876 308.5432 -49192.2272 -27196.1032 309.6064 -320.6689 -283.2567 311777.6615 8.0211 8.2130 PRESSURE: 48901500 -56.8006 215.965 126.373 215.965 -233.205 -97.7962 126.373 -97.7962 -384.441 GPRESSURE: 48901500 -27.9071 238.981 186.136 18.4683 -242.623 -120.084 129.6 -51.7112 -342.159 PRESSAVG: 48901500 69.3856 6.26722 4.49035 6.26722 -92.9746 42.1262 4.49035 42.1262 19.2382 GPRESSAVG: 48901500 71.5488 4.78835 3.72367 4.46622 -93.249 42.2517 3.97609 42.3343 19.7539 TIMING: 48901500 CPU: 54486, 0.00835605/step Wall: 54486, 0.00835605/step, 2.54976 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48901500 1892.0918 10499.6604 6788.1590 81.7343 -67837.7121 -578.1807 0.0000 0.0000 21883.1141 -27271.1331 309.2891 -49154.2473 -27104.5672 310.1094 -224.8154 -204.2297 312087.5017 -1.4503 -0.6488 PRESSURE: 48902000 136.207 38.7934 -143.231 38.7934 -270.201 -143.681 -143.231 -143.681 -292.087 GPRESSURE: 48902000 186.577 43.478 -118.807 66.1792 -301.88 -90.1813 80.2379 -248.749 -286.858 PRESSAVG: 48902000 121.954 21.4909 -4.38481 21.4909 -119.334 74.5729 -4.38481 74.5729 -9.30725 GPRESSAVG: 48902000 122.437 21.0633 -3.41198 21.6947 -119.092 73.7559 -5.43495 75.5726 -9.52889 TIMING: 48902000 CPU: 54490.2, 0.00839507/step Wall: 54490.2, 0.00839507/step, 2.5605 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48902000 1915.0006 10480.3816 6832.7881 81.2680 -68012.3335 -408.2903 0.0000 0.0000 21955.1831 -27156.0024 310.3077 -49111.1855 -26978.4723 310.3021 -142.0272 -134.0537 311740.6534 -2.2292 -2.0614 LDB: ============= START OF LOAD BALANCING ============== 54494.6 LDB: ============== END OF LOAD BALANCING =============== 54494.6 LDB: =============== DONE WITH MIGRATION ================ 54494.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54495 LDB: Largest compute 2865 load 0.042095 is 14.1% of average load 0.299360 LDB: Average compute 0.010220 is 3.4% of average load 0.299360 LDB: TIME 54495 LOAD: AVG 0.29936 MAX 0.325413 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54495 LOAD: AVG 0.29936 MAX 0.325413 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54495 LOAD: AVG 0.29936 MAX 0.315313 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54495 LDB: =============== DONE WITH MIGRATION ================ 54495 Info: useSync: 1 useProxySync: 0 PRESSURE: 48902500 -198.666 -499.561 -155.114 -499.561 -35.8525 75.0303 -155.114 75.0303 103.092 GPRESSURE: 48902500 -170.703 -420.412 -160.08 -384.184 -28.4892 -18.0488 -16.5776 12.5636 85.7156 PRESSAVG: 48902500 128.622 -0.188297 -87.5659 -0.188297 -130.141 53.7564 -87.5659 53.7564 -12.0064 GPRESSAVG: 48902500 129.775 0.188371 -87.7843 1.37163 -130.531 54.6748 -86.4659 54.2162 -13.0131 TIMING: 48902500 CPU: 54494.3, 0.00836019/step Wall: 54494.3, 0.00836019/step, 2.5487 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48902500 1904.5657 10392.3865 6864.6816 83.9531 -67657.7494 -610.0528 0.0000 0.0000 22054.7529 -26967.4625 311.7150 -49022.2154 -26799.2850 311.2793 -43.8085 -37.8254 311107.7631 -4.5086 -4.5896 PRESSURE: 48903000 335.318 21.2771 45.3662 21.2771 255.315 -196.36 45.3662 -196.36 326.465 GPRESSURE: 48903000 241.143 120.413 223.4 98.279 153.241 -477.134 331.806 -169.126 541.007 PRESSAVG: 48903000 37.2888 -12.5868 75.2778 -12.5868 -28.8171 7.75663 75.2778 7.75663 -23.8477 GPRESSAVG: 48903000 38.579 -13.3841 74.4943 -11.5474 -29.0926 7.35701 73.6577 6.98305 -23.4112 TIMING: 48903000 CPU: 54498.5, 0.00838756/step Wall: 54498.5, 0.00838756/step, 2.55587 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48903000 1871.5217 10391.3773 6816.0783 85.0732 -68012.1633 -492.0542 0.0000 0.0000 22128.2815 -27211.8854 312.7542 -49340.1670 -27029.5709 310.9716 305.6992 311.7972 311066.3230 -5.1253 -4.6416 PRESSURE: 48903500 121.804 -214.525 232.081 -214.525 -372.902 220.65 232.081 220.65 -352.688 GPRESSURE: 48903500 411.97 -159.764 93.984 -329.847 -385.06 91.3814 67.8468 61.7547 -595.408 PRESSAVG: 48903500 105.378 -7.70333 -37.508 -7.70333 -51.1109 17.7536 -37.508 17.7536 5.43873 GPRESSAVG: 48903500 104.223 -6.88492 -35.0798 -9.14591 -51.8284 20.4232 -36.3523 16.227 5.54545 TIMING: 48903500 CPU: 54502.7, 0.00839771/step Wall: 54502.7, 0.00839771/step, 2.5578 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48903500 1879.5124 10204.1355 6845.5801 94.6028 -67707.0836 -683.4003 0.0000 0.0000 21801.6813 -27564.9718 308.1382 -49366.6531 -27393.1787 309.9019 -201.2621 -189.4993 310465.9050 19.9021 19.3132 LDB: ============= START OF LOAD BALANCING ============== 54508.1 LDB: ============== END OF LOAD BALANCING =============== 54508.1 LDB: =============== DONE WITH MIGRATION ================ 54508.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54508.4 LDB: Largest compute 2865 load 0.041098 is 13.7% of average load 0.300058 LDB: Average compute 0.010259 is 3.4% of average load 0.300058 LDB: TIME 54508.4 LOAD: AVG 0.300058 MAX 0.327437 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54508.4 LOAD: AVG 0.300058 MAX 0.327437 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54508.4 LOAD: AVG 0.300058 MAX 0.316546 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54508.5 LDB: =============== DONE WITH MIGRATION ================ 54508.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48904000 -599.462 159.649 95.7045 159.649 -226.428 166.625 95.7045 166.625 118.92 GPRESSURE: 48904000 -451.081 127.648 86.7936 -21.7323 -223.459 143.831 24.6355 420.556 8.37032 PRESSAVG: 48904000 -3.26257 -12.0703 7.89241 -12.0703 12.5902 -17.4848 7.89241 -17.4848 25.416 GPRESSAVG: 48904000 -2.67577 -14.1999 8.56797 -11.6974 11.0612 -19.449 6.07037 -18.4395 24.8676 TIMING: 48904000 CPU: 54507, 0.00850532/step Wall: 54507, 0.00850532/step, 2.5894 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48904000 1849.0781 10387.5006 6785.5190 92.3406 -67694.6166 -786.4962 0.0000 0.0000 21977.7789 -27388.8956 310.6271 -49366.6745 -27224.8891 309.2066 -235.6566 -222.0565 311390.1812 11.5812 11.0843 PRESSURE: 48904500 -272.802 144.221 472.564 144.221 -819.848 -192.95 472.564 -192.95 -220.48 GPRESSURE: 48904500 -315.759 261.829 681.861 282.404 -698.124 -101.491 452.781 -21.7528 -212.525 PRESSAVG: 48904500 16.3156 -29.5185 -1.77047 -29.5185 -45.6998 31.1005 -1.77047 31.1005 14.5115 GPRESSAVG: 48904500 15.1499 -29.3459 -3.98162 -30.9036 -44.9005 32.5865 0.578413 32.0003 14.6454 TIMING: 48904500 CPU: 54511.2, 0.00838383/step Wall: 54511.2, 0.00838383/step, 2.55125 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48904500 1904.5987 10336.4091 6830.5039 91.9689 -67874.9639 -647.0961 0.0000 0.0000 21847.9223 -27510.6570 308.7917 -49358.5793 -27346.1281 310.2448 -437.7097 -408.8028 310877.2053 -4.9576 -5.0351 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 -507.131 186.646 -42.706 186.646 -476.36 -169.719 -42.706 -169.719 251.56 GPRESSURE: 48905000 -570.396 291.916 -38.7169 243.064 -392.835 -122.492 5.98868 -14.6492 284.657 PRESSAVG: 48905000 65.9804 -80.3798 35.5793 -80.3798 -20.6788 23.3118 35.5793 23.3118 -22.0769 GPRESSAVG: 48905000 64.9807 -82.9279 35.3612 -77.9936 -19.9604 22.6613 35.8592 22.0407 -20.9344 TIMING: 48905000 CPU: 54515.4, 0.0084499/step Wall: 54515.4, 0.0084499/step, 2.57018 hours remaining, 3881.757812 MB of memory 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 1911.8899 10511.2446 6764.0265 90.2655 -67964.9344 -572.0294 0.0000 0.0000 22067.6055 -27191.9318 311.8966 -49259.5373 -27021.9905 309.7888 -243.9772 -226.1913 311452.4227 7.7416 8.0286 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48905000 PRESSURE: 48905500 198.759 -175.877 -396.332 -175.877 723.3 152.92 -396.332 152.92 -39.6036 GPRESSURE: 48905500 471.497 118.638 -130.419 -145.724 401.7 168.61 -471.373 186.602 54.9674 PRESSAVG: 48905500 70.7269 70.2594 -3.72891 70.2594 -54.4434 -32.0896 -3.72891 -32.0896 -4.9043 GPRESSAVG: 48905500 70.8169 71.6364 -2.633 68.1102 -57.1417 -32.138 -3.43832 -32.4224 -5.69615 TIMING: 48905500 CPU: 54519.6, 0.00839866/step Wall: 54519.6, 0.00839866/step, 2.55343 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48905500 1861.7645 10384.6775 6731.8263 87.4318 -67984.2213 -422.0499 0.0000 0.0000 22007.9624 -27332.6088 311.0537 -49340.5711 -27161.0591 311.4004 294.1520 309.3881 311894.0616 3.7931 2.6597 LDB: ============= START OF LOAD BALANCING ============== 54521.6 LDB: ============== END OF LOAD BALANCING =============== 54521.6 LDB: =============== DONE WITH MIGRATION ================ 54521.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54521.9 LDB: Largest compute 103 load 0.041127 is 13.7% of average load 0.300054 LDB: Average compute 0.010212 is 3.4% of average load 0.300054 LDB: TIME 54521.9 LOAD: AVG 0.300054 MAX 0.321664 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54521.9 LOAD: AVG 0.300054 MAX 0.321664 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54521.9 LOAD: AVG 0.300054 MAX 0.315916 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54521.9 LDB: =============== DONE WITH MIGRATION ================ 54521.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48906000 635.053 244.177 -150.972 244.177 82.3383 113.429 -150.972 113.429 163.485 GPRESSURE: 48906000 746.021 241.892 -148.112 -113.764 -4.81356 -51.3295 -307.53 102.802 248.389 PRESSAVG: 48906000 13.3582 16.2738 14.7743 16.2738 -71.5813 8.31974 14.7743 8.31974 1.60052 GPRESSAVG: 48906000 11.5726 14.8398 15.559 17.5707 -72.5145 7.03714 13.3416 7.27704 -0.181853 TIMING: 48906000 CPU: 54523.8, 0.00844101/step Wall: 54523.8, 0.00844101/step, 2.56513 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48906000 1938.6079 10256.6733 6775.2579 84.3959 -67926.9649 -503.4719 0.0000 0.0000 21955.7829 -27419.7190 310.3162 -49375.5020 -27244.0329 310.1641 293.6256 329.8654 310801.1916 -18.8742 -20.3746 PRESSURE: 48906500 -199.335 9.08382 198.543 9.08382 -288.879 -42.5159 198.543 -42.5159 567.847 GPRESSURE: 48906500 66.7625 98.0042 38.5898 187.399 -232.034 -179.531 167.445 -76.0944 285.711 PRESSAVG: 48906500 59.402 -32.6455 -20.0517 -32.6455 -107.561 -28.9934 -20.0517 -28.9934 -17.9462 GPRESSAVG: 48906500 60.1681 -33.9657 -20.3919 -30.1464 -109.116 -29.1371 -18.3494 -27.7902 -18.5887 TIMING: 48906500 CPU: 54528, 0.00839199/step Wall: 54528, 0.00839199/step, 2.54907 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48906500 1887.0278 10316.7490 6815.0996 81.9739 -67678.8484 -686.1190 0.0000 0.0000 22077.1985 -27186.9186 312.0322 -49264.1171 -27015.7686 310.4326 26.5443 40.1465 310328.0547 -22.0352 -22.5123 PRESSURE: 48907000 456.422 -74.7425 669.083 -74.7425 -197.151 -280.854 669.083 -280.854 126.522 GPRESSURE: 48907000 523.309 -17.8106 519.402 -158.101 -219.821 -277.709 289.638 -113.861 236.21 PRESSAVG: 48907000 52.3644 5.48936 -64.3931 5.48936 31.9055 22.4074 -64.3931 22.4074 10.556 GPRESSAVG: 48907000 51.2882 5.30513 -66.1386 2.79711 31.6772 22.4205 -63.8796 21.6429 11.5125 TIMING: 48907000 CPU: 54532.2, 0.00837489/step Wall: 54532.2, 0.00837489/step, 2.54271 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48907000 1874.7884 10330.7215 6739.0076 85.5349 -67796.3742 -716.8801 0.0000 0.0000 22059.3704 -27423.8314 311.7803 -49483.2018 -27249.4655 310.7738 128.5978 179.8992 310616.2604 31.6087 31.4926 LDB: ============= START OF LOAD BALANCING ============== 54535 LDB: ============== END OF LOAD BALANCING =============== 54535 LDB: =============== DONE WITH MIGRATION ================ 54535 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54535.3 LDB: Largest compute 278 load 0.042764 is 14.2% of average load 0.300293 LDB: Average compute 0.010252 is 3.4% of average load 0.300293 LDB: TIME 54535.4 LOAD: AVG 0.300293 MAX 0.327683 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54535.4 LOAD: AVG 0.300293 MAX 0.327683 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54535.4 LOAD: AVG 0.300293 MAX 0.316686 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54535.4 LDB: =============== DONE WITH MIGRATION ================ 54535.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48907500 -52.1675 194.201 214.438 194.201 359.684 -224.562 214.438 -224.562 319.721 GPRESSURE: 48907500 -61.5609 318.596 26.0365 121.378 370.117 -68.5091 44.2774 -114.319 419.026 PRESSAVG: 48907500 -18.2039 6.91565 30.2271 6.91565 -2.76228 -42.9692 30.2271 -42.9692 1.60274 GPRESSAVG: 48907500 -16.039 6.70036 30.4665 8.20168 -1.86304 -43.4368 29.3069 -44.6611 1.36973 TIMING: 48907500 CPU: 54536.4, 0.0084363/step Wall: 54536.4, 0.0084363/step, 2.56018 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48907500 1891.1378 10397.0527 6793.0548 82.5007 -67798.0238 -597.7243 0.0000 0.0000 21795.5875 -27436.4145 308.0520 -49232.0020 -27274.8828 309.0195 209.0792 242.5274 310192.7463 -6.4545 -5.5108 PRESSURE: 48908000 -202.532 -19.0361 -243.015 -19.0361 -300.143 -105.998 -243.015 -105.998 -246.541 GPRESSURE: 48908000 -314.054 -11.8796 -174.916 72.3561 -204.844 -175.185 -244.145 -7.37257 -220.201 PRESSAVG: 48908000 -4.5462 34.6708 -31.3399 34.6708 16.0014 -22.9946 -31.3399 -22.9946 -32.8061 GPRESSAVG: 48908000 -7.06804 34.5196 -30.3051 34.4217 16.5889 -25.9424 -30.3979 -21.9706 -32.6298 TIMING: 48908000 CPU: 54540.7, 0.00850056/step Wall: 54540.7, 0.00850056/step, 2.5785 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48908000 1917.3824 10293.4227 6798.1771 82.0888 -67964.1068 -685.7485 0.0000 0.0000 21932.0935 -27626.6909 309.9814 -49558.7844 -27452.6359 309.4079 -249.7386 -246.3667 311355.7103 -7.1170 -7.7030 PRESSURE: 48908500 464.769 -316.8 278.315 -316.8 208.496 217.291 278.315 217.291 572.938 GPRESSURE: 48908500 447.986 -115.717 115.48 -42.1508 396.461 199.984 136.258 28.2256 448.651 PRESSAVG: 48908500 36.175 26.8046 7.12943 26.8046 -26.2053 16.5636 7.12943 16.5636 10.1329 GPRESSAVG: 48908500 36.8074 28.29 7.1663 27.4134 -27.9708 18.8704 6.66368 13.4507 10.4781 TIMING: 48908500 CPU: 54544.9, 0.00843114/step Wall: 54544.9, 0.00843114/step, 2.55627 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48908500 1856.5302 10371.5844 6830.5428 79.0010 -67711.0100 -683.3901 0.0000 0.0000 21909.2851 -27347.4567 309.6590 -49256.7417 -27170.2379 309.9760 415.4009 431.0328 310447.1256 6.7008 6.4383 LDB: ============= START OF LOAD BALANCING ============== 54548.5 LDB: ============== END OF LOAD BALANCING =============== 54548.5 LDB: =============== DONE WITH MIGRATION ================ 54548.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54548.9 LDB: Largest compute 145 load 0.044341 is 14.8% of average load 0.300038 LDB: Average compute 0.010232 is 3.4% of average load 0.300038 LDB: TIME 54548.9 LOAD: AVG 0.300038 MAX 0.324739 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54548.9 LOAD: AVG 0.300038 MAX 0.324739 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54548.9 LOAD: AVG 0.300038 MAX 0.316494 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54548.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 54548.9 PRESSURE: 48909000 73.9851 -83.7596 109.464 -83.7596 -553.589 195.668 109.464 195.668 182.759 GPRESSURE: 48909000 -7.21801 -215.573 124.386 -82.3441 -419.779 64.7016 192.239 85.1159 109.631 PRESSAVG: 48909000 -33.8404 -10.6056 75.0786 -10.6056 -23.1531 31.2537 75.0786 31.2537 -26.9765 GPRESSAVG: 48909000 -33.755 -13.6552 74.0196 -9.6181 -23.467 29.8764 74.9786 31.7011 -26.7951 TIMING: 48909000 CPU: 54549.1, 0.00843423/step Wall: 54549.1, 0.00843423/step, 2.55604 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48909000 1860.9326 10401.9326 6793.3251 87.6661 -67737.6957 -730.6398 0.0000 0.0000 21845.1815 -27479.2977 308.7530 -49324.4792 -27308.9323 309.4967 -98.9484 -105.7888 311109.2467 -27.9900 -28.0057 PRESSURE: 48909500 -244.748 -527.463 44.1172 -527.463 148.211 103.835 44.1172 103.835 223.273 GPRESSURE: 48909500 -135.155 -418.125 126.105 -407.148 191.301 -67.2919 38.9351 57.0581 139.816 PRESSAVG: 48909500 -70.6043 -48.6139 22.4991 -48.6139 41.4976 1.71028 22.4991 1.71028 10.254 GPRESSAVG: 48909500 -71.9498 -47.7868 24.3578 -49.9746 41.3467 1.94714 21.068 3.69716 11.7654 TIMING: 48909500 CPU: 54553.3, 0.00840094/step Wall: 54553.3, 0.00840094/step, 2.54479 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48909500 1837.3839 10333.7428 6851.6769 96.0242 -67997.0917 -649.0433 0.0000 0.0000 21932.7632 -27594.5440 309.9908 -49527.3071 -27418.0877 310.0213 42.2453 65.3204 310773.2726 -6.2842 -6.2792 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 -140.57 110.029 -85.6419 110.029 -566.416 -533.624 -85.6419 -533.624 -192.011 GPRESSURE: 48910000 -177.119 90.3137 -95.2614 123.943 -482.406 -350.759 -140.527 -492.451 -105.11 PRESSAVG: 48910000 -8.63779 -31.5239 -6.24422 -31.5239 -11.3768 41.3313 -6.24422 41.3313 -16.5838 GPRESSAVG: 48910000 -6.47556 -31.3472 -7.0292 -31.2352 -9.9543 40.6109 -7.32877 40.2456 -17.2457 TIMING: 48910000 CPU: 54557.6, 0.00858997/step Wall: 54557.6, 0.00858997/step, 2.60085 hours remaining, 3881.757812 MB of memory 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 1822.9331 10244.4341 6808.1322 83.2696 -67705.4461 -714.6360 0.0000 0.0000 21853.4213 -27607.8918 308.8694 -49461.3131 -27435.0444 309.4386 -299.6656 -254.8782 311417.5206 -12.1995 -11.2252 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48910000 LDB: ============= START OF LOAD BALANCING ============== 54562.1 LDB: ============== END OF LOAD BALANCING =============== 54562.1 LDB: =============== DONE WITH MIGRATION ================ 54562.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54562.4 LDB: Largest compute 1194 load 0.042079 is 14.0% of average load 0.300910 LDB: Average compute 0.010254 is 3.4% of average load 0.300910 LDB: TIME 54562.4 LOAD: AVG 0.30091 MAX 0.32059 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54562.4 LOAD: AVG 0.30091 MAX 0.32059 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54562.4 LOAD: AVG 0.30091 MAX 0.317054 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54562.4 LDB: =============== DONE WITH MIGRATION ================ 54562.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48910500 594.916 -183.42 371.525 -183.42 100.343 -94.1155 371.525 -94.1155 -236.496 GPRESSURE: 48910500 548.67 -27.7978 308.304 -20.1252 139.706 32.1612 442.876 153.49 -54.7809 PRESSAVG: 48910500 -32.6969 2.72026 -4.15331 2.72026 -7.83498 17.9914 -4.15331 17.9914 -18.4918 GPRESSAVG: 48910500 -33.9782 3.40594 -5.99952 3.12723 -6.86124 19.573 -0.0766995 17.1523 -17.684 TIMING: 48910500 CPU: 54561.8, 0.00844607/step Wall: 54561.8, 0.00844607/step, 2.55611 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48910500 1894.7034 10233.4236 6781.0448 94.2024 -68033.9823 -495.1258 0.0000 0.0000 21812.0783 -27713.6557 308.2851 -49525.7340 -27545.3753 308.4176 152.9211 211.1982 310825.8926 -19.6745 -19.5078 PRESSURE: 48911000 375.389 -27.8481 -294.103 -27.8481 -103.87 -136.661 -294.103 -136.661 -476.318 GPRESSURE: 48911000 220.085 -30.3166 -139.604 122.762 -43.3053 -195.78 -380.533 -125.626 -343.657 PRESSAVG: 48911000 -0.756774 10.4204 20.6265 10.4204 -9.13776 -21.3368 20.6265 -21.3368 2.03248 GPRESSAVG: 48911000 -1.32536 10.5074 20.8083 12.8389 -10.8214 -22.4405 19.5275 -19.9739 1.30011 TIMING: 48911000 CPU: 54566, 0.00842486/step Wall: 54566, 0.00842486/step, 2.54852 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48911000 1864.3783 10350.1762 6816.1778 86.5593 -67856.4210 -681.8305 0.0000 0.0000 21665.0483 -27755.9116 306.2070 -49420.9600 -27594.8963 308.5851 -68.2664 -55.6256 310481.1661 -2.6207 -3.6155 PRESSURE: 48911500 659.037 -51.5636 56.117 -51.5636 -320.444 195.35 56.117 195.35 -267.52 GPRESSURE: 48911500 689.8 150.92 8.2804 59.7817 -313.066 266.425 -73.2223 411.362 -217.623 PRESSAVG: 48911500 40.5559 24.3331 13.3938 24.3331 -13.9028 37.4954 13.3938 37.4954 11.9818 GPRESSAVG: 48911500 41.7246 25.3138 11.7447 23.5424 -14.0955 41.5997 12.7812 34.655 13.9477 TIMING: 48911500 CPU: 54570.2, 0.00842055/step Wall: 54570.2, 0.00842055/step, 2.54605 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48911500 1824.4092 10210.1799 6733.9760 74.8219 -67957.9916 -598.7360 0.0000 0.0000 21745.7140 -27967.6266 307.3471 -49713.3406 -27793.7749 307.5236 23.6907 53.0372 310721.4984 12.8783 13.8589 LDB: ============= START OF LOAD BALANCING ============== 54575.6 LDB: ============== END OF LOAD BALANCING =============== 54575.6 LDB: =============== DONE WITH MIGRATION ================ 54575.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54575.9 LDB: Largest compute 130 load 0.042594 is 14.1% of average load 0.302370 LDB: Average compute 0.010283 is 3.4% of average load 0.302370 LDB: TIME 54575.9 LOAD: AVG 0.30237 MAX 0.323987 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54575.9 LOAD: AVG 0.30237 MAX 0.323987 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54576 LOAD: AVG 0.30237 MAX 0.318993 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54576 LDB: =============== DONE WITH MIGRATION ================ 54576 Info: useSync: 1 useProxySync: 0 PRESSURE: 48912000 339.078 35.218 -351.843 35.218 -140.339 231.309 -351.843 231.309 361.26 GPRESSURE: 48912000 433.52 40.5087 -293.508 -53.6278 -187.809 450.162 -150.666 384.303 392.523 PRESSAVG: 48912000 1.91651 27.2472 -4.43406 27.2472 -36.4458 19.4905 -4.43406 19.4905 2.52679 GPRESSAVG: 48912000 0.879511 28.5366 -4.61578 25.3992 -37.1761 19.3917 -4.24179 20.5805 0.48278 TIMING: 48912000 CPU: 54574.5, 0.00848315/step Wall: 54574.5, 0.00848315/step, 2.5638 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48912000 1893.3711 10232.9747 6753.9369 88.5709 -67861.1663 -697.8691 0.0000 0.0000 21828.8762 -27761.3056 308.5225 -49590.1818 -27589.5505 307.0539 186.6663 212.7446 310451.4934 -10.6675 -11.9379 PRESSURE: 48912500 -515.073 353.491 22.1503 353.491 26.7657 -88.0613 22.1503 -88.0613 268.378 GPRESSURE: 48912500 -444.653 336.017 25.8123 475.288 57.8103 -19.5421 -28.7022 -112.982 239.876 PRESSAVG: 48912500 22.6905 6.68848 -2.75522 6.68848 -69.3031 76.0846 -2.75522 76.0846 -23.0125 GPRESSAVG: 48912500 22.5346 8.4367 -3.69508 6.4976 -70.7139 77.1077 -5.2189 75.0787 -22.356 TIMING: 48912500 CPU: 54578.7, 0.00846099/step Wall: 54578.7, 0.00846099/step, 2.55592 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48912500 1890.1218 10253.3726 6797.4130 89.0075 -67932.8711 -540.7661 0.0000 0.0000 21803.5552 -27640.1671 308.1646 -49443.7222 -27465.1191 309.3072 -73.3098 -48.9889 310735.7298 -23.2084 -23.5118 PRESSURE: 48913000 159.324 -34.8832 -162.084 -34.8832 -136.256 -19.673 -162.084 -19.673 90.5899 GPRESSURE: 48913000 146.481 -78.1874 -213.958 -4.16668 -22.9679 -8.10075 48.858 -70.7162 87.2968 PRESSAVG: 48913000 -10.193 17.2716 44.3543 17.2716 -7.58652 60.277 44.3543 60.277 -4.32802 GPRESSAVG: 48913000 -10.2491 17.9906 43.1238 18.3379 -8.15099 59.9044 45.4367 60.9519 -2.15273 TIMING: 48913000 CPU: 54583, 0.00853698/step Wall: 54583, 0.00853699/step, 2.5777 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48913000 1892.7149 10441.3892 6794.7798 83.0254 -67667.1261 -706.5327 0.0000 0.0000 21947.9455 -27213.8040 310.2054 -49161.7495 -27041.5169 309.6846 37.8857 70.2701 310830.1028 -7.3692 -6.8509 PRESSURE: 48913500 -259.887 427.93 -405.589 427.93 365.277 32.174 -405.589 32.174 510.313 GPRESSURE: 48913500 -364.339 378.23 -330.864 438.39 465.084 -90.2255 -135.489 -155.57 585.248 PRESSAVG: 48913500 -14.3229 39.3216 81.5688 39.3216 -25.9821 32.3125 81.5688 32.3125 2.05219 GPRESSAVG: 48913500 -14.2102 37.6181 82.0954 37.838 -24.7919 31.9948 81.8166 29.3404 1.43356 TIMING: 48913500 CPU: 54587.2, 0.00840182/step Wall: 54587.2, 0.00840182/step, 2.53572 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48913500 1865.1855 10380.9341 6855.4286 85.1152 -68162.7747 -353.8166 0.0000 0.0000 21924.2514 -27405.6766 309.8705 -49329.9279 -27233.2180 310.2905 205.2343 228.6643 310904.6347 -12.7509 -12.5229 LDB: ============= START OF LOAD BALANCING ============== 54589.2 LDB: ============== END OF LOAD BALANCING =============== 54589.2 LDB: =============== DONE WITH MIGRATION ================ 54589.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54589.5 LDB: Largest compute 130 load 0.041456 is 13.8% of average load 0.299525 LDB: Average compute 0.010209 is 3.4% of average load 0.299525 LDB: TIME 54589.5 LOAD: AVG 0.299525 MAX 0.322342 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54589.5 LOAD: AVG 0.299525 MAX 0.322342 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54589.5 LOAD: AVG 0.299525 MAX 0.315629 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54589.5 LDB: =============== DONE WITH MIGRATION ================ 54589.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48914000 362.954 -82.2722 287.036 -82.2722 322.948 -111.381 287.036 -111.381 -340.853 GPRESSURE: 48914000 273.356 -153.389 152.654 -119.607 207.319 -163.677 374.195 67.174 -123.953 PRESSAVG: 48914000 24.3594 35.1471 100.021 35.1471 27.3889 1.12913 100.021 1.12913 9.94617 GPRESSAVG: 48914000 24.8368 36.249 99.8888 34.3907 27.552 2.72917 97.1157 4.41627 9.39168 TIMING: 48914000 CPU: 54591.4, 0.0084262/step Wall: 54591.4, 0.0084262/step, 2.5419 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48914000 1881.0521 10375.8432 6837.7318 78.8791 -67795.7433 -713.3577 0.0000 0.0000 21741.1190 -27594.4758 307.2822 -49335.5948 -27414.4814 308.8284 115.0164 118.9075 311214.0837 20.5648 20.5935 PRESSURE: 48914500 -164.501 553.76 30.4521 553.76 215.492 -205.448 30.4521 -205.448 -362.819 GPRESSURE: 48914500 -23.5906 481.702 111.251 661.574 156.866 -146.667 -9.14471 14.2355 -441.636 PRESSAVG: 48914500 4.13278 -28.7381 106.949 -28.7381 -3.535 33.5227 106.949 33.5227 12.2519 GPRESSAVG: 48914500 3.73421 -29.3842 106.628 -29.137 -5.87748 32.841 106.975 34.5303 13.2125 TIMING: 48914500 CPU: 54595.6, 0.00842535/step Wall: 54595.6, 0.00842535/step, 2.54048 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48914500 1886.3538 10421.3921 6747.0035 80.3210 -67712.5590 -705.5786 0.0000 0.0000 21835.4502 -27447.6169 308.6154 -49283.0671 -27279.8869 309.7264 -103.9424 -102.7868 310090.0696 4.2832 3.6898 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 699.42 208.231 102.476 208.231 -175.625 -31.7514 102.476 -31.7514 305.521 GPRESSURE: 48915000 702.546 183.067 35.5728 143.547 17.5846 -145.914 206.243 -23.2869 172.946 PRESSAVG: 48915000 -37.2068 -49.9063 80.8531 -49.9063 -0.914013 0.581351 80.8531 0.581351 20.5861 GPRESSAVG: 48915000 -36.2102 -50.6743 80.8896 -49.3793 0.209387 0.196212 81.2841 -1.64595 20.2432 TIMING: 48915000 CPU: 54599.9, 0.0085223/step Wall: 54599.9, 0.0085223/step, 2.56853 hours remaining, 3881.757812 MB of memory 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 1832.9099 10294.1367 6812.7929 73.8090 -67747.3669 -682.8742 0.0000 0.0000 21966.6441 -27449.9485 310.4697 -49416.5927 -27266.8739 309.0754 276.4388 297.6923 310794.8189 -5.8449 -5.2525 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48915000 LDB: ============= START OF LOAD BALANCING ============== 54602.7 LDB: ============== END OF LOAD BALANCING =============== 54602.7 LDB: =============== DONE WITH MIGRATION ================ 54602.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54603 LDB: Largest compute 145 load 0.043459 is 14.4% of average load 0.300929 LDB: Average compute 0.010251 is 3.4% of average load 0.300929 LDB: TIME 54603 LOAD: AVG 0.300929 MAX 0.322935 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54603 LOAD: AVG 0.300929 MAX 0.322935 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54603 LOAD: AVG 0.300929 MAX 0.317165 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54603 LDB: =============== DONE WITH MIGRATION ================ 54603 Info: useSync: 1 useProxySync: 0 PRESSURE: 48915500 832.007 78.5347 50.9785 78.5347 -142.863 184.844 50.9785 184.844 -272.336 GPRESSURE: 48915500 717.095 -70.4249 32.1415 332.853 56.9406 77.5121 -36.1276 140.851 -316.568 PRESSAVG: 48915500 -1.58554 -14.4892 79.1061 -14.4892 -1.45784 4.51371 79.1061 4.51371 -3.68571 GPRESSAVG: 48915500 -2.89156 -14.8146 77.6855 -12.8899 -2.42017 5.75755 78.5213 3.27413 -4.48099 TIMING: 48915500 CPU: 54604.1, 0.00843784/step Wall: 54604.1, 0.00843784/step, 2.5419 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48915500 1842.8327 10368.9936 6859.1272 79.6153 -67769.0585 -670.5298 0.0000 0.0000 22022.5419 -27266.4775 311.2597 -49289.0194 -27090.8336 310.4860 138.9358 152.4893 309969.2797 -2.2430 -3.2642 PRESSURE: 48916000 402.43 88.1061 -35.8471 88.1061 223.976 258.225 -35.8471 258.225 45.9272 GPRESSURE: 48916000 503.176 184.611 -5.44765 59.8676 83.2332 74.4557 -173.317 345.468 115.125 PRESSAVG: 48916000 23.2359 29.9687 33.6571 29.9687 1.9101 64.9125 33.6571 64.9125 2.5768 GPRESSAVG: 48916000 22.725 30.0248 35.0544 28.9741 0.383284 64.442 32.1501 64.1909 3.28208 TIMING: 48916000 CPU: 54608.3, 0.00848827/step Wall: 54608.3, 0.00848827/step, 2.55591 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48916000 1789.0572 10339.9837 6825.9785 84.8178 -67787.7358 -638.0789 0.0000 0.0000 22045.6596 -27340.3179 311.5865 -49385.9775 -27164.4493 310.1966 224.1113 233.8449 310211.9012 9.2409 8.7968 PRESSURE: 48916500 55.768 5.13843 -73.3708 5.13843 -69.4985 -183.707 -73.3708 -183.707 65.5299 GPRESSURE: 48916500 -53.3971 23.2739 -183.544 14.4076 28.7151 -238.644 -7.87608 -66.9501 90.484 PRESSAVG: 48916500 59.4904 45.054 28.0707 45.054 -28.5979 68.3108 28.0707 68.3108 -16.2139 GPRESSAVG: 48916500 60.072 43.5834 28.3312 46.1958 -29.4572 67.9508 29.9293 69.3132 -15.1777 TIMING: 48916500 CPU: 54612.6, 0.00851944/step Wall: 54612.6, 0.00851944/step, 2.56411 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48916500 1918.8373 10451.3740 6860.0697 83.1163 -67544.2462 -816.2495 0.0000 0.0000 22009.4700 -27037.6285 311.0750 -49047.0985 -26864.3833 310.6303 17.2665 21.9340 311028.9070 4.8929 5.1457 LDB: ============= START OF LOAD BALANCING ============== 54616.3 LDB: ============== END OF LOAD BALANCING =============== 54616.3 LDB: =============== DONE WITH MIGRATION ================ 54616.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54616.6 LDB: Largest compute 2865 load 0.041213 is 13.7% of average load 0.301511 LDB: Average compute 0.010261 is 3.4% of average load 0.301511 LDB: TIME 54616.6 LOAD: AVG 0.301511 MAX 0.328409 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54616.6 LOAD: AVG 0.301511 MAX 0.328409 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54616.6 LOAD: AVG 0.301511 MAX 0.317813 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54616.6 LDB: =============== DONE WITH MIGRATION ================ 54616.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48917000 -562.648 -111.582 4.25827 -111.582 -232.471 213.957 4.25827 213.957 193.021 GPRESSURE: 48917000 -486.973 -87.0594 109.62 84.7142 -157.357 339.957 9.37364 -51.7052 90.2354 PRESSAVG: 48917000 3.73851 -53.9135 15.1162 -53.9135 -2.36343 33.9316 15.1162 33.9316 -11.3079 GPRESSAVG: 48917000 4.36497 -56.5524 15.9929 -55.5498 -3.77725 31.8674 14.9957 33.7361 -13.8786 TIMING: 48917000 CPU: 54616.9, 0.00852895/step Wall: 54616.9, 0.00852895/step, 2.56579 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48917000 1889.0586 10471.1883 6902.8181 88.9969 -67715.5848 -774.7617 0.0000 0.0000 22043.1785 -27095.1060 311.5514 -49138.2845 -26923.9102 311.4296 -200.6991 -184.6981 310050.5716 -3.3109 -4.4303 PRESSURE: 48917500 41.674 195.517 113.314 195.517 98.7144 -121.829 113.314 -121.829 -266.663 GPRESSURE: 48917500 11.1638 181.918 171.331 72.8071 75.003 -100.292 -57.6742 -231.967 -202.634 PRESSAVG: 48917500 4.2803 30.0539 57.2231 30.0539 -70.8819 -24.175 57.2231 -24.175 -5.56259 GPRESSAVG: 48917500 4.41387 31.3214 56.2547 28.0204 -71.0615 -24.7928 58.1431 -25.8807 -5.51642 TIMING: 48917500 CPU: 54621.1, 0.0084778/step Wall: 54621.1, 0.0084778/step, 2.54923 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48917500 1919.1007 10320.7711 6819.0045 79.5340 -67476.2352 -720.6166 0.0000 0.0000 21850.3988 -27208.0428 308.8267 -49058.4416 -27032.7683 311.3248 -42.0915 -38.8224 311735.4978 -24.0547 -24.0547 PRESSURE: 48918000 195.89 361.903 131.462 361.903 -58.4479 -23.1468 131.462 -23.1468 353.097 GPRESSURE: 48918000 308.02 180.532 86.2479 267.555 -112.523 -53.8318 264.918 -12.5725 345.168 PRESSAVG: 48918000 22.5812 83.6303 -6.54764 83.6303 -5.17665 43.9549 -6.54764 43.9549 34.2502 GPRESSAVG: 48918000 24.5697 84.6925 -7.19741 84.1804 -7.0471 44.8542 -5.67707 43.1565 35.0854 TIMING: 48918000 CPU: 54625.3, 0.00846647/step Wall: 54625.3, 0.00846647/step, 2.54464 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48918000 1873.6421 10361.4037 6861.4919 74.3529 -67646.9862 -629.8829 0.0000 0.0000 21962.3265 -27143.6521 310.4087 -49105.9785 -26968.7589 311.2325 163.5130 180.2216 311377.0987 17.2183 17.5360 LDB: ============= START OF LOAD BALANCING ============== 54629.8 LDB: ============== END OF LOAD BALANCING =============== 54629.8 LDB: =============== DONE WITH MIGRATION ================ 54629.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54630.2 LDB: Largest compute 2961 load 0.043978 is 14.6% of average load 0.301099 LDB: Average compute 0.010286 is 3.4% of average load 0.301099 LDB: TIME 54630.2 LOAD: AVG 0.301099 MAX 0.330863 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54630.2 LOAD: AVG 0.301099 MAX 0.330863 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54630.2 LOAD: AVG 0.301099 MAX 0.317444 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54630.2 LDB: =============== DONE WITH MIGRATION ================ 54630.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48918500 25.0515 132.1 126.688 132.1 125.37 -185.771 126.688 -185.771 202.594 GPRESSURE: 48918500 53.667 44.5018 128.929 -42.8782 36.0084 -204.98 249.043 -101.246 338.717 PRESSAVG: 48918500 62.8035 39.9466 64.9231 39.9466 -55.1671 27.4835 64.9231 27.4835 -10.3527 GPRESSAVG: 48918500 64.4923 41.8766 63.7325 39.0967 -53.9608 28.5609 65.935 26.7583 -12.5049 TIMING: 48918500 CPU: 54629.6, 0.00850087/step Wall: 54629.6, 0.00850087/step, 2.5538 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48918500 1902.3293 10433.7761 6863.2034 86.2780 -68050.1549 -479.1265 0.0000 0.0000 22047.9622 -27195.7325 311.6190 -49243.6947 -27029.5235 310.3507 117.6720 142.7975 310639.3664 -0.9055 -0.6578 PRESSURE: 48919000 170.086 189.753 151.613 189.753 375.473 -113.114 151.613 -113.114 387.4 GPRESSURE: 48919000 304.667 74.557 115.385 239.438 435.496 -18.5363 136.915 123.009 271.105 PRESSAVG: 48919000 -23.7744 48.8957 25.7957 48.8957 -45.5139 17.2307 25.7957 17.2307 -7.80343 GPRESSAVG: 48919000 -23.0187 48.4149 22.0973 48.0281 -45.1729 18.9332 25.3046 17.9619 -8.11762 TIMING: 48919000 CPU: 54633.8, 0.00845193/step Wall: 54633.8, 0.00845192/step, 2.53792 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48919000 1875.4454 10473.7750 6885.1578 77.7856 -68011.9224 -315.5963 0.0000 0.0000 22095.5562 -26919.7986 312.2917 -49015.3548 -26747.7211 311.4898 310.9865 337.0892 311263.1545 -25.6972 -25.4364 PRESSURE: 48919500 -715.773 -79.3433 -214.704 -79.3433 -336.198 -310.889 -214.704 -310.889 -285.686 GPRESSURE: 48919500 -700.333 27.9166 32.7163 -1.35144 -271.299 -300.813 -233.624 151.297 -338.663 PRESSAVG: 48919500 -32.6975 -17.0972 87.6275 -17.0972 5.98861 37.7651 87.6275 37.7651 -4.18573 GPRESSAVG: 48919500 -31.4464 -16.5091 88.4328 -18.2231 4.90555 36.7507 87.2014 35.1055 -1.91995 TIMING: 48919500 CPU: 54638, 0.00845852/step Wall: 54638, 0.00845852/step, 2.53873 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48919500 1896.2676 10299.8269 6794.3556 81.8127 -67746.4667 -632.5965 0.0000 0.0000 21900.5426 -27406.2578 309.5354 -49306.8004 -27226.2971 310.6580 -445.8859 -436.7650 311542.2716 -10.2982 -9.4869 LDB: ============= START OF LOAD BALANCING ============== 54643.4 LDB: ============== END OF LOAD BALANCING =============== 54643.4 LDB: =============== DONE WITH MIGRATION ================ 54643.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54643.7 LDB: Largest compute 89 load 0.043251 is 14.4% of average load 0.300304 LDB: Average compute 0.010233 is 3.4% of average load 0.300304 LDB: TIME 54643.7 LOAD: AVG 0.300304 MAX 0.320608 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54643.7 LOAD: AVG 0.300304 MAX 0.320608 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54643.7 LOAD: AVG 0.300304 MAX 0.316586 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54643.7 LDB: =============== DONE WITH MIGRATION ================ 54643.7 Info: useSync: 1 useProxySync: 0 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 -296.795 71.1543 -151.559 71.1543 -73.5289 -164.392 -151.559 -164.392 -114.339 GPRESSURE: 48920000 -320.23 61.9369 123.47 204.72 71.9808 53.8505 -26.6544 -74.9875 -203.866 PRESSAVG: 48920000 -45.6103 32.1657 66.308 32.1657 22.7054 29.1746 66.308 29.1746 -18.211 GPRESSAVG: 48920000 -45.0942 32.9576 69.6086 34.3493 23.1846 30.3031 65.4455 30.4861 -16.7945 TIMING: 48920000 CPU: 54642.3, 0.00843253/step Wall: 54642.3, 0.00843253/step, 2.52976 hours remaining, 3881.757812 MB of memory 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 1927.9901 10296.8390 6842.1602 87.5115 -67780.1969 -620.8211 0.0000 0.0000 21799.0770 -27447.4404 308.1014 -49246.5173 -27281.8854 309.4279 -161.5543 -150.7050 311939.2294 -13.7053 -12.9014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48920000 PRESSURE: 48920500 197.279 -114.41 -294.151 -114.41 186.963 48.9466 -294.151 48.9466 556.3 GPRESSURE: 48920500 316.689 86.8919 -165.804 -54.6728 289.11 -6.10195 -106.222 14.1915 338.754 PRESSAVG: 48920500 5.03341 50.0894 7.44742 50.0894 -33.2361 53.8017 7.44742 53.8017 -6.87027 GPRESSAVG: 48920500 4.83015 51.8741 8.0124 51.495 -30.89 53.6936 6.37426 54.2287 -5.87711 TIMING: 48920500 CPU: 54646.5, 0.00849411/step Wall: 54646.5, 0.00849411/step, 2.54705 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48920500 1840.6055 10351.4288 6851.8461 78.3030 -68001.7335 -430.7418 0.0000 0.0000 21944.2104 -27366.0816 310.1526 -49310.2920 -27201.2344 309.0539 313.5142 314.8512 310609.2612 -11.6910 -10.6457 PRESSURE: 48921000 295.955 -516.619 149.513 -516.619 -732.683 296.543 149.513 296.543 278.404 GPRESSURE: 48921000 291.667 -563.014 351.995 -299.245 -590.534 284.944 241.093 67.9492 217.138 PRESSAVG: 48921000 17.3614 31.5099 40.4843 31.5099 41.2462 -26.5784 40.4843 -26.5784 28.5822 GPRESSAVG: 48921000 18.3629 29.2143 39.0117 33.0316 41.861 -26.8571 40.2657 -25.6747 27.9159 TIMING: 48921000 CPU: 54650.8, 0.00862712/step Wall: 54650.8, 0.00862712/step, 2.58574 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48921000 1800.0138 10269.8163 6792.2438 83.0344 -67811.0568 -517.5934 0.0000 0.0000 22175.2822 -27208.2596 313.4185 -49383.5418 -27027.2192 310.2636 -52.7749 -27.2430 310714.1647 29.0633 29.3799 PRESSURE: 48921500 -156.586 -24.9123 164.023 -24.9123 186.589 169.148 164.023 169.148 -296.532 GPRESSURE: 48921500 5.17902 120.485 28.9282 -384.09 210.413 300.487 50.1117 188.172 -399.204 PRESSAVG: 48921500 -1.64693 26.2526 -25.2282 26.2526 -38.3271 10.7119 -25.2282 10.7119 -28.9376 GPRESSAVG: 48921500 -1.11706 24.2914 -24.8064 25.5263 -38.0241 11.5972 -27.2548 10.9247 -30.9034 TIMING: 48921500 CPU: 54655.1, 0.00854012/step Wall: 54655.1, 0.00854012/step, 2.55848 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48921500 1852.0531 10344.1548 6829.0974 83.7905 -67820.8341 -569.5134 0.0000 0.0000 22088.8491 -27192.4027 312.1969 -49281.2518 -27025.9333 310.6754 -88.8429 -61.2040 310745.0211 -22.9705 -23.3482 LDB: ============= START OF LOAD BALANCING ============== 54657.1 LDB: ============== END OF LOAD BALANCING =============== 54657.1 LDB: =============== DONE WITH MIGRATION ================ 54657.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54657.4 LDB: Largest compute 89 load 0.045182 is 15.1% of average load 0.300155 LDB: Average compute 0.010237 is 3.4% of average load 0.300155 LDB: TIME 54657.4 LOAD: AVG 0.300155 MAX 0.321962 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54657.4 LOAD: AVG 0.300155 MAX 0.321962 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54657.4 LOAD: AVG 0.300155 MAX 0.316357 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54657.4 LDB: =============== DONE WITH MIGRATION ================ 54657.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48922000 114.944 89.5456 415.437 89.5456 131.687 -207.401 415.437 -207.401 121.955 GPRESSURE: 48922000 222.231 -88.5747 338.375 134.646 221.711 -166.161 245.395 24.8101 48.6694 PRESSAVG: 48922000 16.9491 23.7623 72.6254 23.7623 -18.3691 -49.2153 72.6254 -49.2153 11.7278 GPRESSAVG: 48922000 16.4754 24.2643 71.7982 24.966 -19.6113 -49.6041 72.8171 -50.5594 14.1093 TIMING: 48922000 CPU: 54659.4, 0.00852035/step Wall: 54659.4, 0.00852035/step, 2.55137 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48922000 1825.6855 10180.5398 6900.7821 85.6986 -67841.6431 -535.8010 0.0000 0.0000 21965.4804 -27419.2576 310.4532 -49384.7380 -27246.6964 309.9846 122.8618 164.2039 311045.4413 3.4359 3.6578 PRESSURE: 48922500 334.919 -96.7673 418.972 -96.7673 162.8 375.351 418.972 375.351 -104.376 GPRESSURE: 48922500 334.66 -62.7795 321.732 -110.073 213.889 335.657 354.663 360.597 -160.143 PRESSAVG: 48922500 73.6388 -27.9017 35.2341 -27.9017 -18.1701 -46.394 35.2341 -46.394 21.3708 GPRESSAVG: 48922500 72.8267 -27.4686 35.0088 -28.2833 -16.4469 -46.5398 34.4865 -47.0341 21.098 TIMING: 48922500 CPU: 54663.6, 0.0085276/step Wall: 54663.6, 0.0085276/step, 2.55236 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48922500 1846.0795 10312.4208 6841.8359 78.0277 -67733.0069 -548.6833 0.0000 0.0000 22095.7336 -27107.5927 312.2942 -49203.3263 -26938.1850 310.0837 131.1141 129.4686 310840.4446 25.6132 25.8260 PRESSURE: 48923000 110.793 105.699 227.552 105.699 305.864 -202.642 227.552 -202.642 225.171 GPRESSURE: 48923000 273.727 16.9347 200.25 299.445 288.537 -223.295 174.678 -313.932 171.537 PRESSAVG: 48923000 -1.62778 5.9257 -3.36358 5.9257 4.85566 18.6413 -3.36358 18.6413 20.7121 GPRESSAVG: 48923000 -3.24093 5.15684 -3.09264 6.01302 4.48756 18.2276 -1.77005 18.9824 21.238 TIMING: 48923000 CPU: 54667.9, 0.00849649/step Wall: 54667.9, 0.00849649/step, 2.54187 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48923000 1830.7856 10376.3894 6821.5865 89.9870 -67767.7735 -545.1247 0.0000 0.0000 22020.3607 -27173.7891 311.2289 -49194.1498 -26995.0299 310.8672 213.9426 244.6002 311673.9997 7.9800 7.4949 LDB: ============= START OF LOAD BALANCING ============== 54670.7 LDB: ============== END OF LOAD BALANCING =============== 54670.7 LDB: =============== DONE WITH MIGRATION ================ 54670.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54671 LDB: Largest compute 145 load 0.041866 is 14.0% of average load 0.299598 LDB: Average compute 0.010221 is 3.4% of average load 0.299598 LDB: TIME 54671 LOAD: AVG 0.299598 MAX 0.325545 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54671 LOAD: AVG 0.299598 MAX 0.325545 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54671 LOAD: AVG 0.299598 MAX 0.315776 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54671 LDB: =============== DONE WITH MIGRATION ================ 54671 Info: useSync: 1 useProxySync: 0 PRESSURE: 48923500 -296.45 134.236 -164.711 134.236 -95.3013 -103.888 -164.711 -103.888 -457.587 GPRESSURE: 48923500 -371.72 102.508 -35.8991 189.716 12.0205 -185.576 -140.46 -54.1425 -417.046 PRESSAVG: 48923500 8.74593 86.06 51.4777 86.06 44.4014 -19.5966 51.4777 -19.5966 -8.67825 GPRESSAVG: 48923500 7.72394 86.3942 51.7577 86.4247 44.9101 -18.5869 48.7873 -19.5687 -9.36517 TIMING: 48923500 CPU: 54672.1, 0.0085133/step Wall: 54672.1, 0.0085133/step, 2.54571 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48923500 1892.7190 10361.2109 6834.9113 83.3886 -67259.1145 -765.2829 0.0000 0.0000 22014.7840 -26837.3836 311.1501 -48852.1676 -26661.9669 311.5586 -283.1125 -258.9152 312870.4750 14.8230 14.4230 PRESSURE: 48924000 -344.82 -249.277 157.668 -249.277 250.374 -251.659 157.668 -251.659 437.584 GPRESSURE: 48924000 -267.669 -262.289 146.543 -4.03667 197.187 -383.83 194.124 -166.508 411.155 PRESSAVG: 48924000 14.1936 44.5823 17.573 44.5823 -11.0724 5.72486 17.573 5.72486 17.9342 GPRESSAVG: 48924000 13.3164 43.6566 19.9049 47.4213 -10.3262 7.50601 17.6051 6.257 18.2004 TIMING: 48924000 CPU: 54676.3, 0.00840436/step Wall: 54676.3, 0.00840436/step, 2.51197 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48924000 1881.6773 10179.9371 6883.3497 85.9410 -67708.5476 -598.8384 0.0000 0.0000 21906.6066 -27369.8743 309.6211 -49276.4809 -27191.8600 311.8391 114.3794 113.5578 310914.2871 7.0185 7.0635 PRESSURE: 48924500 151.002 -95.4886 -30.7966 -95.4886 148.972 -16.7724 -30.7966 -16.7724 -571.6 GPRESSURE: 48924500 11.0776 8.50575 -80.9538 -240.384 313.7 18.383 164.615 -54.9142 -500.211 PRESSAVG: 48924500 38.5533 -40.9474 -2.24377 -40.9474 -41.7318 -15.9614 -2.24377 -15.9614 -25.205 GPRESSAVG: 48924500 38.4578 -38.195 -2.71798 -42.0979 -41.4803 -16.5925 -1.43111 -16.814 -24.9297 TIMING: 48924500 CPU: 54680.5, 0.00840718/step Wall: 54680.5, 0.00840718/step, 2.51164 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48924500 1818.3205 10287.8116 6836.4564 83.9549 -67602.6725 -754.0369 0.0000 0.0000 22008.1872 -27321.9789 311.0568 -49330.1660 -27157.0468 309.2586 -90.5418 -58.4780 310874.0944 -9.4612 -9.3174 LDB: ============= START OF LOAD BALANCING ============== 54684.2 LDB: ============== END OF LOAD BALANCING =============== 54684.2 LDB: =============== DONE WITH MIGRATION ================ 54684.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54684.5 LDB: Largest compute 145 load 0.042132 is 14.1% of average load 0.299496 LDB: Average compute 0.010244 is 3.4% of average load 0.299496 LDB: TIME 54684.5 LOAD: AVG 0.299496 MAX 0.324558 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54684.5 LOAD: AVG 0.299496 MAX 0.324558 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54684.5 LOAD: AVG 0.299496 MAX 0.315665 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54684.5 LDB: =============== DONE WITH MIGRATION ================ 54684.5 Info: useSync: 1 useProxySync: 0 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 -264.791 -198.45 -41.4487 -198.45 -915.275 -238.972 -41.4487 -238.972 275.169 GPRESSURE: 48925000 -259.674 -109.8 -66.8146 -205.485 -735.946 -480.222 -178.185 -164.661 155.027 PRESSAVG: 48925000 56.5349 -14.9585 34.8778 -14.9585 13.9302 -100.165 34.8778 -100.165 8.22781 GPRESSAVG: 48925000 58.6037 -15.1791 33.8086 -13.3829 11.7389 -99.9418 35.4842 -99.0123 7.67122 TIMING: 48925000 CPU: 54684.8, 0.00851571/step Wall: 54684.8, 0.00851571/step, 2.54289 hours remaining, 3881.757812 MB of memory 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 1802.4476 10336.6587 6852.4484 80.2003 -67484.2230 -819.5931 0.0000 0.0000 21863.7036 -27368.3574 309.0148 -49232.0610 -27202.9885 310.3161 -301.6326 -280.1973 310933.4580 26.2310 26.0046 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48925000 PRESSURE: 48925500 460.575 155.322 42.2382 155.322 350.527 253.39 42.2382 253.39 -210.508 GPRESSURE: 48925500 557.578 204.166 67.9967 67.6605 405.222 250.78 28.1738 -13.3604 -269.291 PRESSAVG: 48925500 -15.9152 2.46444 -23.6504 2.46444 35.7293 -3.22937 -23.6504 -3.22937 35.5663 GPRESSAVG: 48925500 -14.9263 1.59267 -25.0691 1.46288 34.636 -4.96968 -25.9477 -2.48873 34.401 TIMING: 48925500 CPU: 54689, 0.00849051/step Wall: 54689, 0.00849051/step, 2.53418 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48925500 1852.8147 10486.4209 6945.1989 89.8824 -67995.8201 -518.0542 0.0000 0.0000 21837.4821 -27302.0752 308.6442 -49139.5573 -27127.0095 310.1325 200.1981 231.1695 309485.1387 18.4601 18.0369 PRESSURE: 48926000 -447.551 -38.0272 -224.899 -38.0272 -87.3514 -53.0161 -224.899 -53.0161 -67.2785 GPRESSURE: 48926000 -314.743 -66.7075 -130.397 137.54 -76.645 -102.795 -245.782 54.7018 -92.6156 PRESSAVG: 48926000 -0.229206 -54.8593 -0.682108 -54.8593 -30.0346 52.949 -0.682108 52.949 0.269519 GPRESSAVG: 48926000 -0.0535824 -51.3514 0.875409 -54.3326 -30.2749 52.7121 0.183877 52.0451 1.07606 TIMING: 48926000 CPU: 54693.3, 0.00848261/step Wall: 54693.3, 0.00848261/step, 2.53065 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48926000 1858.6771 10523.0835 6844.1813 74.7736 -67721.1701 -612.8274 0.0000 0.0000 21904.0493 -27129.2327 309.5850 -49033.2820 -26964.6528 311.5163 -200.7269 -161.3346 311439.0629 -9.9981 -9.7508 LDB: ============= START OF LOAD BALANCING ============== 54697.8 LDB: ============== END OF LOAD BALANCING =============== 54697.8 LDB: =============== DONE WITH MIGRATION ================ 54697.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54698.1 LDB: Largest compute 145 load 0.042969 is 14.3% of average load 0.300452 LDB: Average compute 0.010243 is 3.4% of average load 0.300452 LDB: TIME 54698.1 LOAD: AVG 0.300452 MAX 0.326559 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54698.1 LOAD: AVG 0.300452 MAX 0.326559 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54698.1 LOAD: AVG 0.300452 MAX 0.316699 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54698.1 LDB: =============== DONE WITH MIGRATION ================ 54698.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48926500 -524.757 78.3509 -6.51664 78.3509 -214.19 -112.841 -6.51664 -112.841 -590.569 GPRESSURE: 48926500 -512.391 120.858 83.9925 -169.926 -167.007 -187.798 67.8462 -46.7459 -562.124 PRESSAVG: 48926500 -90.5845 16.4349 -72.2897 16.4349 74.0954 -15.9843 -72.2897 -15.9843 -20.4905 GPRESSAVG: 48926500 -89.4244 13.8435 -73.0003 16.2038 74.0102 -16.3768 -71.0199 -15.6309 -20.6777 TIMING: 48926500 CPU: 54697.5, 0.00851912/step Wall: 54697.5, 0.00851911/step, 2.54035 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48926500 1899.3920 10297.0337 6856.0614 86.4735 -67794.8987 -745.7862 0.0000 0.0000 21904.7084 -27497.0160 309.5943 -49401.7244 -27317.4052 310.1892 -443.1723 -413.8406 311003.5371 -12.3265 -12.0306 PRESSURE: 48927000 37.946 47.8038 369.262 47.8038 9.44115 297.617 369.262 297.617 473.441 GPRESSURE: 48927000 157.869 -3.9021 206.502 119.007 -107.011 394.245 258.292 338.113 517.965 PRESSAVG: 48927000 -56.5937 7.46746 8.82349 7.46746 47.4693 58.1839 8.82349 58.1839 -9.22637 GPRESSAVG: 48927000 -56.2 8.87878 9.78224 6.56196 47.521 57.1012 8.07764 58.7459 -6.96365 TIMING: 48927000 CPU: 54701.7, 0.00836579/step Wall: 54701.7, 0.0083658/step, 2.49347 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48927000 1886.7261 10282.5639 6882.3819 67.5683 -67916.9717 -471.6697 0.0000 0.0000 21954.1650 -27315.2362 310.2933 -49269.4012 -27142.2515 309.8544 173.6093 189.6078 310696.4864 -6.1169 -5.2142 PRESSURE: 48927500 -88.7973 555.99 60.3032 555.99 -325.215 -287.193 60.3032 -287.193 388.271 GPRESSURE: 48927500 -102.413 243.345 144.248 573.461 -175.297 -29.7898 223.898 -291.375 344.196 PRESSAVG: 48927500 -59.3199 70.4094 53.6973 70.4094 58.376 13.586 53.6973 13.586 -41.0223 GPRESSAVG: 48927500 -59.4544 70.8904 53.1281 71.4878 57.7616 14.8138 54.3115 12.9001 -42.7594 TIMING: 48927500 CPU: 54705.9, 0.00838614/step Wall: 54705.9, 0.00838614/step, 2.49837 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48927500 1877.2584 10473.1747 6843.7754 81.8593 -67647.3458 -673.9486 0.0000 0.0000 21755.6357 -27289.5909 307.4874 -49045.2266 -27126.0329 309.9817 -8.5806 22.1616 310631.6681 -13.9887 -14.8174 LDB: ============= START OF LOAD BALANCING ============== 54711.3 LDB: ============== END OF LOAD BALANCING =============== 54711.3 LDB: =============== DONE WITH MIGRATION ================ 54711.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54711.6 LDB: Largest compute 1260 load 0.042954 is 14.3% of average load 0.300731 LDB: Average compute 0.010248 is 3.4% of average load 0.300731 LDB: TIME 54711.6 LOAD: AVG 0.300731 MAX 0.326302 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54711.6 LOAD: AVG 0.300731 MAX 0.326302 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54711.6 LOAD: AVG 0.300731 MAX 0.317185 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54711.6 LDB: =============== DONE WITH MIGRATION ================ 54711.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48928000 527.572 -268.73 51.0735 -268.73 -402.273 85.2088 51.0735 85.2088 186.592 GPRESSURE: 48928000 434.718 -67.8749 212.127 -192.353 -156.549 -127.743 221.483 206.255 109.767 PRESSAVG: 48928000 25.4536 56.176 -62.8906 56.176 -52.0344 66.8478 -62.8906 66.8478 53.0564 GPRESSAVG: 48928000 23.8629 57.2934 -63.2557 56.1298 -51.7313 66.4117 -62.0908 66.218 55.6589 TIMING: 48928000 CPU: 54710.1, 0.00847038/step Wall: 54710.1, 0.00847039/step, 2.52229 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48928000 1895.7429 10210.7108 6832.5061 75.0512 -67638.4080 -677.0056 0.0000 0.0000 22027.3027 -27274.0999 311.3270 -49301.4026 -27096.3889 310.4727 103.9634 129.3120 311198.1185 8.8252 9.2635 PRESSURE: 48928500 668.761 -224.569 -180.409 -224.569 -872.106 158.759 -180.409 158.759 -140.234 GPRESSURE: 48928500 519.698 -352.829 -289.735 -375.615 -767.711 34.2354 -87.1528 -16.239 -83.6868 PRESSAVG: 48928500 72.8015 -38.8689 16.8134 -38.8689 -23.9836 -11.2359 16.8134 -11.2359 1.68917 GPRESSAVG: 48928500 74.5746 -40.5615 16.2024 -40.2967 -25.6794 -10.9932 17.9643 -10.7665 5.32657 TIMING: 48928500 CPU: 54714.3, 0.0084027/step Wall: 54714.3, 0.0084027/step, 2.50097 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48928500 1851.5659 10493.5052 6824.2709 74.3745 -67776.5489 -658.8060 0.0000 0.0000 21824.3650 -27367.2733 308.4588 -49191.6384 -27204.0400 310.5439 -114.5262 -110.5665 310283.5877 16.8357 18.0739 PRESSURE: 48929000 -294.282 -271.258 311.625 -271.258 -593.775 127.406 311.625 127.406 -73.6596 GPRESSURE: 48929000 -338.578 -374.907 159.975 -173.731 -543.845 162.726 228.708 16.0894 -33.7735 PRESSAVG: 48929000 11.6666 12.1187 -43.1576 12.1187 -66.6257 -8.739 -43.1576 -8.739 50.5029 GPRESSAVG: 48929000 9.46178 13.6489 -42.8319 10.1852 -67.8239 -7.37052 -43.8876 -8.79076 50.5081 TIMING: 48929000 CPU: 54718.5, 0.00838911/step Wall: 54718.5, 0.00838911/step, 2.49576 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48929000 1842.3665 10450.5261 6799.3884 85.0127 -67532.1736 -871.6418 0.0000 0.0000 21764.1542 -27462.3674 307.6078 -49226.5216 -27292.9935 309.7017 -320.5721 -305.3991 311895.7865 -1.4854 -2.6180 PRESSURE: 48929500 83.1663 -239.543 287.054 -239.543 415.174 209.857 287.054 209.857 -276.337 GPRESSURE: 48929500 333.644 -210.533 288.462 -227.058 267.565 145.764 658.089 270.32 -295.311 PRESSAVG: 48929500 -12.912 54.1303 -2.60575 54.1303 -61.7731 -13.1135 -2.60575 -13.1135 4.83796 GPRESSAVG: 48929500 -10.9564 53.8088 -1.72357 53.5357 -62.87 -13.3685 -0.228327 -11.4192 4.32994 TIMING: 48929500 CPU: 54722.7, 0.00838455/step Wall: 54722.7, 0.00838455/step, 2.49324 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48929500 1875.9413 10418.2894 6790.7795 77.1248 -67814.5997 -552.0914 0.0000 0.0000 21850.0232 -27354.5329 308.8214 -49204.5561 -27181.1741 309.1243 74.0012 101.9659 311376.6410 -23.2824 -23.1655 LDB: ============= START OF LOAD BALANCING ============== 54724.7 LDB: ============== END OF LOAD BALANCING =============== 54724.7 LDB: =============== DONE WITH MIGRATION ================ 54724.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54725 LDB: Largest compute 89 load 0.041967 is 14.0% of average load 0.299613 LDB: Average compute 0.010243 is 3.4% of average load 0.299613 LDB: TIME 54725 LOAD: AVG 0.299613 MAX 0.327921 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54725 LOAD: AVG 0.299613 MAX 0.327921 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54725 LOAD: AVG 0.299613 MAX 0.315581 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54725 LDB: =============== DONE WITH MIGRATION ================ 54725.1 Info: useSync: 1 useProxySync: 0 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 -339.136 59.2085 120.636 59.2085 -331.9 220.404 120.636 220.404 -387.385 GPRESSURE: 48930000 -142.398 117.304 205.434 -208.793 -417.82 44.3807 301.044 105.298 -411.096 PRESSAVG: 48930000 -34.6443 -21.6615 -4.37326 -21.6615 67.7854 -25.6853 -4.37326 -25.6853 -20.8837 GPRESSAVG: 48930000 -36.1159 -21.4189 -3.78692 -21.6232 67.2857 -26.9515 -5.65324 -27.125 -22.9924 TIMING: 48930000 CPU: 54727, 0.00847352/step Wall: 54727, 0.00847352/step, 2.51852 hours remaining, 3881.757812 MB of memory 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 1880.5113 10201.5775 6830.0857 82.3176 -67630.2536 -664.4860 0.0000 0.0000 21861.4309 -27438.8167 308.9826 -49300.2476 -27262.2069 310.6031 -352.8069 -323.7713 311055.2003 4.0858 2.7258 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48930000 PRESSURE: 48930500 -272.379 -188.2 110.583 -188.2 -144.942 -216.974 110.583 -216.974 21.3196 GPRESSURE: 48930500 -218.825 -111.614 81.3359 -45.5851 -146.78 -173.506 361.729 -208.91 -2.51325 PRESSAVG: 48930500 -19.7448 53.8252 4.53983 53.8252 63.125 -16.094 4.53983 -16.094 2.42684 GPRESSAVG: 48930500 -20.4724 55.1909 6.12367 54.2256 63.9939 -16.9307 4.2825 -14.4434 0.0815402 TIMING: 48930500 CPU: 54731.2, 0.0084273/step Wall: 54731.2, 0.0084273/step, 2.50361 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48930500 1941.8597 10272.6103 6795.6541 75.5670 -67834.4128 -602.5193 0.0000 0.0000 21916.3981 -27434.8429 309.7595 -49351.2410 -27269.5337 308.9460 -132.0005 -122.7059 310411.1592 15.2690 14.5344 PRESSURE: 48931000 556.03 387.448 -8.25017 387.448 209.046 -551.084 -8.25017 -551.084 405.998 GPRESSURE: 48931000 482.247 58.2345 17.6862 366.198 413.533 -548.949 79.8422 -453.741 389.154 PRESSAVG: 48931000 24.8165 17.0871 -3.02657 17.0871 2.61394 -53.5984 -3.02657 -53.5984 -19.7576 GPRESSAVG: 48931000 25.3486 14.9373 -1.67121 19.7578 3.0303 -51.9155 -1.75086 -55.5453 -21.1556 TIMING: 48931000 CPU: 54735.4, 0.00840505/step Wall: 54735.4, 0.00840505/step, 2.49583 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48931000 1824.7937 10326.9546 6859.9504 72.9910 -67811.9646 -568.2582 0.0000 0.0000 22150.0536 -27145.4794 313.0619 -49295.5331 -26967.7459 310.3582 390.3577 428.3115 309734.5743 2.5576 2.4078 LDB: ============= START OF LOAD BALANCING ============== 54738.2 LDB: ============== END OF LOAD BALANCING =============== 54738.2 LDB: =============== DONE WITH MIGRATION ================ 54738.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54738.5 LDB: Largest compute 1260 load 0.041479 is 13.8% of average load 0.300413 LDB: Average compute 0.010256 is 3.4% of average load 0.300413 LDB: TIME 54738.5 LOAD: AVG 0.300413 MAX 0.326048 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54738.5 LOAD: AVG 0.300413 MAX 0.326048 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54738.5 LOAD: AVG 0.300413 MAX 0.316938 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54738.5 LDB: =============== DONE WITH MIGRATION ================ 54738.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48931500 456.13 160.565 -250.315 160.565 -179.117 -129.757 -250.315 -129.757 -263.581 GPRESSURE: 48931500 558.075 51.8873 -159.598 189.555 -139.775 -67.3536 29.6287 -55.8202 -323.24 PRESSAVG: 48931500 116.555 3.20544 59.3438 3.20544 -73.9818 13.0269 59.3438 13.0269 28.5817 GPRESSAVG: 48931500 116.257 4.53946 60.4135 2.2719 -74.9577 12.0173 56.6133 13.3002 27.4466 TIMING: 48931500 CPU: 54739.6, 0.00843233/step Wall: 54739.6, 0.00843233/step, 2.50276 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48931500 1880.4866 10424.8537 6827.5307 85.5987 -67601.8032 -710.2406 0.0000 0.0000 21906.0340 -27187.5402 309.6130 -49093.5741 -27021.4356 310.4595 4.4774 31.6864 311377.8710 23.7182 22.9153 PRESSURE: 48932000 202.61 17.6374 -161.309 17.6374 70.2347 68.3647 -161.309 68.3647 52.2093 GPRESSURE: 48932000 260.149 55.233 -107.58 120.287 103.054 81.671 -193.668 152.225 18.4149 PRESSAVG: 48932000 -107.655 -46.766 -10.4256 -46.766 7.14292 30.9282 -10.4256 30.9282 8.81979 GPRESSAVG: 48932000 -108.832 -46.3815 -12.4212 -45.9607 7.70964 31.7203 -9.76849 31.3331 9.67687 TIMING: 48932000 CPU: 54743.8, 0.00836609/step Wall: 54743.8, 0.00836609/step, 2.48194 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48932000 1853.2264 10430.7824 6797.8048 75.5225 -67774.1575 -668.3914 0.0000 0.0000 21928.3617 -27356.8511 309.9286 -49285.2128 -27182.6179 310.5735 108.3512 127.2060 311249.4015 -30.5642 -30.4819 PRESSURE: 48932500 709.809 -60.0832 343.483 -60.0832 144.998 18.8206 343.483 18.8206 183.408 GPRESSURE: 48932500 491.917 -265.002 267.227 41.3244 336.552 52.1832 365.638 -37.4648 301.877 PRESSAVG: 48932500 -64.6275 -39.5587 27.0812 -39.5587 60.555 -11.7892 27.0812 -11.7892 -13.9092 GPRESSAVG: 48932500 -61.6842 -39.1023 26.2739 -39.4566 61.7487 -12.6836 26.8407 -11.6461 -14.9974 TIMING: 48932500 CPU: 54748, 0.0083711/step Wall: 54748, 0.0083711/step, 2.48226 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48932500 1849.0278 10429.1385 6862.6520 81.1670 -68194.4491 -323.1923 0.0000 0.0000 21968.8172 -27326.8391 310.5004 -49295.6563 -27155.8845 310.0352 346.0716 376.7820 310083.7800 -5.9939 -4.9776 LDB: ============= START OF LOAD BALANCING ============== 54751.6 LDB: ============== END OF LOAD BALANCING =============== 54751.6 LDB: =============== DONE WITH MIGRATION ================ 54751.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54752 LDB: Largest compute 1260 load 0.046351 is 15.5% of average load 0.299466 LDB: Average compute 0.010247 is 3.4% of average load 0.299466 LDB: TIME 54752 LOAD: AVG 0.299466 MAX 0.322585 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54752 LOAD: AVG 0.299466 MAX 0.322585 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54752 LOAD: AVG 0.299466 MAX 0.315673 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54752 LDB: =============== DONE WITH MIGRATION ================ 54752 Info: useSync: 1 useProxySync: 0 PRESSURE: 48933000 -428.188 124.058 154.177 124.058 -191.397 -180.871 154.177 -180.871 -161.367 GPRESSURE: 48933000 -381.786 -33.3515 196.653 15.615 -161.964 -241.931 206.002 -348.715 -153.091 PRESSAVG: 48933000 -16.5968 20.7534 25.5893 20.7534 54.2368 -75.3082 25.5893 -75.3082 22.0083 GPRESSAVG: 48933000 -15.4382 21.4817 25.1146 20.4067 52.587 -75.1049 24.7687 -75.7758 22.5505 TIMING: 48933000 CPU: 54752.2, 0.00843608/step Wall: 54752.2, 0.00843608/step, 2.50036 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48933000 1786.9355 10331.8514 6859.9085 73.6669 -67959.2249 -565.2396 0.0000 0.0000 22073.4741 -27398.6280 311.9796 -49472.1022 -27222.2950 309.6097 -260.3171 -232.2804 311582.5214 19.8828 19.8998 PRESSURE: 48933500 -64.7764 181.291 -204.905 181.291 161.051 133.516 -204.905 133.516 -113.497 GPRESSURE: 48933500 -38.4664 127.434 -344.077 277.833 152.11 125.575 -250.142 -33.7084 -111.304 PRESSAVG: 48933500 -27.0403 39.4981 10.718 39.4981 -21.0367 6.23759 10.718 6.23759 18.6631 GPRESSAVG: 48933500 -26.9919 42.3014 10.6149 39.6519 -20.8172 6.8186 9.78521 6.88107 21.0319 TIMING: 48933500 CPU: 54756.4, 0.00849674/step Wall: 54756.4, 0.00849674/step, 2.51716 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48933500 1824.9720 10333.4711 6855.0732 79.3967 -67717.0521 -698.3238 0.0000 0.0000 21911.8828 -27410.5801 309.6957 -49322.4629 -27230.5813 309.8271 -5.7408 0.7798 311690.4927 -9.8046 -8.9257 PRESSURE: 48934000 293.369 60.0337 -193.448 60.0337 122.927 82.8987 -193.448 82.8987 -102.274 GPRESSURE: 48934000 286.563 282.521 -182.612 84.2074 61.6382 60.831 -202.207 204.03 -7.20232 PRESSAVG: 48934000 -12.8724 60.5126 20.1959 60.5126 42.7024 -15.0553 20.1959 -15.0553 -5.07649 GPRESSAVG: 48934000 -14.8559 61.81 20.8892 57.8954 42.203 -15.0925 18.3041 -14.4592 -4.35647 TIMING: 48934000 CPU: 54760.6, 0.00842105/step Wall: 54760.6, 0.00842105/step, 2.49357 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48934000 1851.6855 10207.9055 6770.0589 80.7691 -67885.3303 -410.7689 0.0000 0.0000 21905.7916 -27479.8887 309.6096 -49385.6803 -27309.7521 308.7091 104.6740 113.6661 312268.3824 8.2512 7.6635 LDB: ============= START OF LOAD BALANCING ============== 54765.1 LDB: ============== END OF LOAD BALANCING =============== 54765.1 LDB: =============== DONE WITH MIGRATION ================ 54765.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54765.5 LDB: Largest compute 1260 load 0.040161 is 13.4% of average load 0.298995 LDB: Average compute 0.010219 is 3.4% of average load 0.298995 LDB: TIME 54765.5 LOAD: AVG 0.298995 MAX 0.321243 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54765.5 LOAD: AVG 0.298995 MAX 0.321243 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54765.5 LOAD: AVG 0.298995 MAX 0.314934 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54765.5 LDB: =============== DONE WITH MIGRATION ================ 54765.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48934500 297.381 -426.751 -358.829 -426.751 362.015 -385.46 -358.829 -385.46 204.317 GPRESSURE: 48934500 218.458 -324.794 -237.163 -142.424 330.161 -243.679 -397.732 -308.093 333.694 PRESSAVG: 48934500 -33.4693 25.3516 -0.570583 25.3516 60.2449 -25.8751 -0.570583 -25.8751 -28.5189 GPRESSAVG: 48934500 -31.324 24.0436 -1.67639 24.9396 59.3976 -26.5733 1.8346 -26.9294 -30.597 TIMING: 48934500 CPU: 54764.8, 0.00840608/step Wall: 54764.8, 0.00840607/step, 2.48796 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48934500 1852.4596 10254.3417 6814.4377 75.5622 -68115.3993 -330.6055 0.0000 0.0000 21819.9840 -27629.2197 308.3968 -49449.2036 -27454.0145 308.9187 287.9044 294.1044 311868.9272 -0.5811 -0.8411 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 149.019 334.275 -25.1354 334.275 24.5894 -327.601 -25.1354 -327.601 267.423 GPRESSURE: 48935000 144.372 309.561 -141.983 363.284 4.52791 -257.562 122.234 -444.924 314.876 PRESSAVG: 48935000 32.6598 50.2933 18.6935 50.2933 10.0491 -39.7259 18.6935 -39.7259 2.64632 GPRESSAVG: 48935000 32.6317 51.7306 17.1777 52.4144 11.7192 -41.9493 17.8701 -39.5257 2.36876 TIMING: 48935000 CPU: 54769.1, 0.00841289/step Wall: 54769.1, 0.00841289/step, 2.48881 hours remaining, 3881.757812 MB of memory 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 1922.5539 10356.0234 6886.6259 74.4616 -67842.0233 -494.0944 0.0000 0.0000 21979.8389 -27116.6140 310.6562 -49096.4529 -26946.1821 309.3818 147.0105 154.5919 311096.2346 15.1184 15.5732 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48935000 PRESSURE: 48935500 -4.81826 -64.276 -322.54 -64.276 31.3035 -82.6581 -322.54 -82.6581 70.6304 GPRESSURE: 48935500 97.3543 -101.123 -442.302 -247.477 13.3939 -46.5485 -288.895 -107.46 82.8696 PRESSAVG: 48935500 26.2536 62.9073 8.20516 62.9073 9.66232 20.0592 8.20516 20.0592 4.07885 GPRESSAVG: 48935500 27.0952 64.5208 7.29796 63.1811 8.38278 21.6389 9.8101 19.948 4.21165 TIMING: 48935500 CPU: 54773.3, 0.00843971/step Wall: 54773.3, 0.00843971/step, 2.49558 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48935500 1857.6339 10506.6804 6894.8791 90.5684 -67585.3535 -563.0763 0.0000 0.0000 21816.4359 -26982.2321 308.3467 -48798.6680 -26814.5655 310.8610 32.3719 64.5392 311692.4220 13.3316 13.2299 LDB: ============= START OF LOAD BALANCING ============== 54778.6 LDB: ============== END OF LOAD BALANCING =============== 54778.6 LDB: =============== DONE WITH MIGRATION ================ 54778.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54778.9 LDB: Largest compute 145 load 0.040662 is 13.5% of average load 0.300295 LDB: Average compute 0.010236 is 3.4% of average load 0.300295 LDB: TIME 54778.9 LOAD: AVG 0.300295 MAX 0.326638 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54779 LOAD: AVG 0.300295 MAX 0.326638 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54779 LOAD: AVG 0.300295 MAX 0.315772 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54779 LDB: =============== DONE WITH MIGRATION ================ 54779 Info: useSync: 1 useProxySync: 0 PRESSURE: 48936000 -500.743 361.03 -64.868 361.03 -124.167 -472.953 -64.868 -472.953 -36.0364 GPRESSURE: 48936000 -435.853 344.694 -134.028 265.021 -285.824 -319.999 -4.03086 -486.964 81.7327 PRESSAVG: 48936000 33.3024 49.2937 -17.4072 49.2937 -30.8232 11.3524 -17.4072 11.3524 4.9099 GPRESSAVG: 48936000 35.2439 45.781 -17.0026 49.6844 -30.5153 10.9273 -19.0261 10.6673 6.11911 TIMING: 48936000 CPU: 54777.5, 0.00844363/step Wall: 54777.5, 0.00844363/step, 2.49556 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48936000 1853.3910 10356.6629 6892.8903 101.4819 -67617.3101 -669.8916 0.0000 0.0000 21966.9997 -27115.7760 310.4747 -49082.7757 -26953.7175 311.2334 -220.3153 -213.3147 311349.9924 2.4630 3.6159 PRESSURE: 48936500 17.9449 -127.515 99.9061 -127.515 -480.523 -53.1956 99.9061 -53.1956 -508.016 GPRESSURE: 48936500 -24.0169 109.032 218.665 -164.538 -626.056 -31.1257 96.409 -17.7872 -270.066 PRESSAVG: 48936500 30.6207 14.7341 19.0436 14.7341 -78.0654 13.1355 19.0436 13.1355 -13.4 GPRESSAVG: 48936500 31.2592 16.6287 19.6844 14.059 -77.7217 12.0402 17.761 13.1555 -15.0867 TIMING: 48936500 CPU: 54781.7, 0.00844377/step Wall: 54781.7, 0.00844377/step, 2.49443 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48936500 1922.7967 10304.3247 6865.0979 77.1447 -67652.8958 -534.0193 0.0000 0.0000 21672.8298 -27344.7213 306.3170 -49017.5511 -27179.3083 309.8787 -323.5311 -306.7130 311895.3787 -20.2816 -20.5164 PRESSURE: 48937000 -1363.85 575.105 228.369 575.105 -319.057 -195.835 228.369 -195.835 -817.385 GPRESSURE: 48937000 -1304.03 470.201 246.333 649.557 -361.104 -142.508 390.029 72.5561 -751.66 PRESSAVG: 48937000 19.6573 -23.8821 19.9399 -23.8821 -27.5132 33.5716 19.9399 33.5716 20.1529 GPRESSAVG: 48937000 18.9043 -24.5841 17.3791 -23.4765 -27.8682 34.7499 22.0906 33.5015 22.6171 TIMING: 48937000 CPU: 54785.9, 0.00839096/step Wall: 54785.9, 0.00839096/step, 2.47766 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48937000 1852.3720 10285.1202 6846.1878 85.5511 -67311.7676 -980.0493 0.0000 0.0000 21830.2503 -27392.3354 308.5419 -49222.5857 -27221.2203 309.3032 -833.4309 -805.5973 311956.9443 4.0990 4.5511 PRESSURE: 48937500 158.085 -151.812 -181.912 -151.812 -234.413 305.698 -181.912 305.698 -85.0747 GPRESSURE: 48937500 159.171 -131.735 -97.3204 116.765 -158.093 413.949 -150.834 383.795 -120.279 PRESSAVG: 48937500 -10.309 -0.218526 22.4222 -0.218526 -5.93627 41.7242 22.4222 41.7242 29.9031 GPRESSAVG: 48937500 -10.0449 1.43956 24.5466 0.119325 -4.15671 40.9509 23.8685 43.2369 28.5056 TIMING: 48937500 CPU: 54790.1, 0.00844132/step Wall: 54790.1, 0.00844132/step, 2.49136 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48937500 1867.3974 10363.9694 6892.5131 80.8878 -68048.0929 -519.0453 0.0000 0.0000 22033.5775 -27328.7929 311.4157 -49362.3704 -27154.9144 310.7152 -53.8007 -39.7337 311136.0622 4.5526 4.7680 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 ============== 54792.4 LDB: Largest compute 145 load 0.041531 is 13.8% of average load 0.300638 LDB: Average compute 0.010249 is 3.4% of average load 0.300638 LDB: TIME 54792.4 LOAD: AVG 0.300638 MAX 0.321313 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54792.4 LOAD: AVG 0.300638 MAX 0.321313 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54792.4 LOAD: AVG 0.300638 MAX 0.316997 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54792.5 LDB: =============== DONE WITH MIGRATION ================ 54792.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48938000 72.5192 -53.5296 11.9662 -53.5296 -556.099 -65.2627 11.9662 -65.2627 -438.648 GPRESSURE: 48938000 -4.87037 -240.929 157.253 -135.738 -451.509 -66.8121 10.1584 -87.2011 -408.656 PRESSAVG: 48938000 44.3455 -4.3096 10.4656 -4.3096 1.43035 13.2602 10.4656 13.2602 4.28969 GPRESSAVG: 48938000 44.4632 -4.0704 11.2983 -3.88416 0.102717 13.9703 9.07241 13.1327 4.72624 TIMING: 48938000 CPU: 54794.3, 0.00842081/step Wall: 54794.3, 0.00842081/step, 2.48414 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48938000 1885.4189 10360.6177 6834.4006 73.7600 -67716.9988 -580.9357 0.0000 0.0000 21926.2916 -27217.4458 309.8994 -49143.7373 -27053.6946 310.8102 -307.4094 -288.3449 312543.5377 16.6885 16.4307 PRESSURE: 48938500 -309.171 247.147 -179.148 247.147 -375.245 122.399 -179.148 122.399 -50.8682 GPRESSURE: 48938500 -231.664 109.21 -130.241 172.127 -428.794 203.5 -38.6324 120.364 -20.2233 PRESSAVG: 48938500 6.77388 -48.3601 43.3192 -48.3601 -32.1068 -14.028 43.3192 -14.028 -14.7961 GPRESSAVG: 48938500 5.60605 -46.0675 41.7045 -50.1728 -31.4367 -15.9488 44.9681 -12.8569 -13.9439 TIMING: 48938500 CPU: 54798.5, 0.00840094/step Wall: 54798.5, 0.00840094/step, 2.47711 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48938500 1826.6112 10312.0863 6875.4097 90.2080 -67537.2936 -721.3860 0.0000 0.0000 21727.4504 -27426.9140 307.0890 -49154.3644 -27256.2489 309.0687 -245.0946 -226.8937 310979.7354 -13.3763 -13.2582 PRESSURE: 48939000 335.955 -156.839 234.074 -156.839 -50.335 6.61229 234.074 6.61229 -401.436 GPRESSURE: 48939000 282.725 -22.5644 265.835 1.25347 93.3584 70.0908 214.23 -27.3275 -418.657 PRESSAVG: 48939000 101.056 -41.5543 63.501 -41.5543 -101.263 -0.676968 63.501 -0.676968 -9.06413 GPRESSAVG: 48939000 99.9015 -43.9591 63.2755 -41.343 -98.0255 -0.666778 61.3276 0.72731 -9.62502 TIMING: 48939000 CPU: 54802.8, 0.00842655/step Wall: 54802.8, 0.00842655/step, 2.48349 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48939000 1854.3415 10469.7398 6848.2278 80.1409 -67483.7271 -756.1751 0.0000 0.0000 21909.6598 -27077.7924 309.6643 -48987.4522 -26905.7448 309.8466 -38.6053 -14.1912 310193.1887 -3.0904 -2.5830 LDB: ============= START OF LOAD BALANCING ============== 54805.6 LDB: ============== END OF LOAD BALANCING =============== 54805.6 LDB: =============== DONE WITH MIGRATION ================ 54805.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54805.9 LDB: Largest compute 1194 load 0.043218 is 14.4% of average load 0.299700 LDB: Average compute 0.010229 is 3.4% of average load 0.299700 LDB: TIME 54805.9 LOAD: AVG 0.2997 MAX 0.323311 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54805.9 LOAD: AVG 0.2997 MAX 0.323311 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54805.9 LOAD: AVG 0.2997 MAX 0.316115 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54805.9 LDB: =============== DONE WITH MIGRATION ================ 54805.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48939500 -264.876 -47.0785 -525.835 -47.0785 -477.727 -121.475 -525.835 -121.475 -326.752 GPRESSURE: 48939500 -371.512 -223.758 -475.52 -280.461 -316.634 -91.1591 -396.581 121.386 -300.167 PRESSAVG: 48939500 25.1573 9.01563 44.7731 9.01563 -2.10694 -23.7427 44.7731 -23.7427 0.577628 GPRESSAVG: 48939500 25.87 8.14057 45.1735 11.1576 -1.43721 -22.8303 44.865 -24.5237 -0.0973996 TIMING: 48939500 CPU: 54807, 0.00842608/step Wall: 54807, 0.00842608/step, 2.48218 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48939500 1888.5263 10396.7012 6825.9352 92.9633 -67516.5269 -772.5193 0.0000 0.0000 21969.9689 -27114.9514 310.5167 -49084.9202 -26930.4252 311.2152 -356.4521 -329.4375 311682.7313 7.8760 8.1118 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 214.32 67.9939 -228.69 67.9939 8.33511 103.163 -228.69 103.163 -50.6222 GPRESSURE: 48940000 227.349 175.849 -86.7157 43.7781 235.655 84.6678 -265.071 109.496 -215.214 PRESSAVG: 48940000 39.4166 -56.2048 27.6407 -56.2048 -14.4493 -34.596 27.6407 -34.596 21.4168 GPRESSAVG: 48940000 40.1936 -54.3009 26.4965 -54.831 -16.071 -33.4087 28.2982 -33.2333 21.3818 TIMING: 48940000 CPU: 54811.2, 0.00838302/step Wall: 54811.2, 0.00838303/step, 2.46834 hours remaining, 3881.757812 MB of memory 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 1832.2899 10306.4437 6812.3881 84.3185 -67718.2654 -686.7911 0.0000 0.0000 21904.6187 -27464.9976 309.5930 -49369.6163 -27292.8771 310.1166 57.3444 82.5965 311083.8950 15.4614 15.1681 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48940000 PRESSURE: 48940500 405.399 181.953 71.9041 181.953 -665.908 12.049 71.9041 12.049 -105.127 GPRESSURE: 48940500 373.065 136.329 150.774 300.674 -540.372 40.6524 65.8046 7.16073 -174.31 PRESSAVG: 48940500 -2.16723 -27.3488 36.501 -27.3488 55.8267 -22.2474 36.501 -22.2474 22.8299 GPRESSAVG: 48940500 -0.419643 -28.3628 36.8258 -28.9952 54.9877 -21.3246 35.4383 -22.1298 22.4395 TIMING: 48940500 CPU: 54815.3, 0.00835853/step Wall: 54815.3, 0.00835853/step, 2.45996 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48940500 1871.6550 10238.4815 6789.2219 87.1841 -67207.3141 -725.9081 0.0000 0.0000 21698.6875 -27247.9923 306.6825 -48946.6797 -27073.6762 309.7287 -121.8788 -113.8724 312619.9646 25.4965 25.6692 LDB: ============= START OF LOAD BALANCING ============== 54819 LDB: ============== END OF LOAD BALANCING =============== 54819 LDB: =============== DONE WITH MIGRATION ================ 54819 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54819.3 LDB: Largest compute 145 load 0.042016 is 14.0% of average load 0.300537 LDB: Average compute 0.010259 is 3.4% of average load 0.300537 LDB: TIME 54819.3 LOAD: AVG 0.300537 MAX 0.324646 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54819.3 LOAD: AVG 0.300537 MAX 0.324646 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54819.3 LOAD: AVG 0.300537 MAX 0.316998 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54819.3 LDB: =============== DONE WITH MIGRATION ================ 54819.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48941000 187.155 -185.312 -19.6774 -185.312 -436.179 -340.494 -19.6774 -340.494 313.019 GPRESSURE: 48941000 198.42 -233 90.76 -179.172 -207.813 -474.987 -26.3271 -287.83 170.027 PRESSAVG: 48941000 64.8699 -63.1131 -4.35831 -63.1131 -5.52889 -24.5538 -4.35831 -24.5538 -21.0699 GPRESSAVG: 48941000 66.9875 -60.2544 -2.78311 -62.4634 -2.74485 -25.4005 -4.02465 -23.0137 -20.6344 TIMING: 48941000 CPU: 54819.6, 0.00844488/step Wall: 54819.6, 0.00844488/step, 2.4842 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48941000 1842.2326 10340.0430 6774.0117 87.3145 -67805.8357 -670.0289 0.0000 0.0000 22032.0559 -27400.2070 311.3942 -49432.2629 -27229.1571 310.1642 21.3314 53.5448 312153.3970 12.7570 14.5361 PRESSURE: 48941500 750.632 -56.2994 692.905 -56.2994 466.633 280.782 692.905 280.782 -312.443 GPRESSURE: 48941500 731.203 131.166 617.461 -137.619 541.297 318.921 430.821 153.762 -252.303 PRESSAVG: 48941500 -18.5887 -18.4436 -2.37935 -18.4436 -15.4415 11.1875 -2.37935 11.1875 -6.47629 GPRESSAVG: 48941500 -19.5501 -19.638 -4.41523 -16.2167 -17.2152 11.653 -3.76713 10.4735 -4.08657 TIMING: 48941500 CPU: 54823.7, 0.00834944/step Wall: 54823.7, 0.00834944/step, 2.45497 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48941500 1876.5783 10458.2913 6843.8095 73.6601 -68132.3358 -369.7649 0.0000 0.0000 21865.2153 -27384.5464 309.0361 -49249.7617 -27225.3783 309.3271 301.6075 340.0658 310537.7391 -13.5022 -13.6173 PRESSURE: 48942000 -433.817 61.4402 102.703 61.4402 34.8495 319.359 102.703 319.359 -185.429 GPRESSURE: 48942000 -309.845 214.486 106.902 61.1514 41.2654 240.29 78.5047 114.776 -237.212 PRESSAVG: 48942000 16.4098 -13.9417 -0.703971 -13.9417 -54.2286 25.4789 -0.703971 25.4789 -26.9745 GPRESSAVG: 48942000 15.2646 -13.6643 -0.476579 -15.1853 -54.4729 26.7802 -1.24552 25.7145 -27.5801 TIMING: 48942000 CPU: 54827.9, 0.0083839/step Wall: 54827.9, 0.0083839/step, 2.46394 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48942000 1897.1129 10357.3608 6846.9778 80.2038 -67828.8545 -670.9281 0.0000 0.0000 21938.9498 -27379.1776 310.0783 -49318.1274 -27205.3151 309.5526 -194.7989 -168.5973 312735.6779 -21.5978 -22.2628 LDB: ============= START OF LOAD BALANCING ============== 54832.4 LDB: ============== END OF LOAD BALANCING =============== 54832.4 LDB: =============== DONE WITH MIGRATION ================ 54832.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54832.7 LDB: Largest compute 89 load 0.041456 is 13.9% of average load 0.298523 LDB: Average compute 0.010222 is 3.4% of average load 0.298523 LDB: TIME 54832.7 LOAD: AVG 0.298523 MAX 0.31854 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54832.7 LOAD: AVG 0.298523 MAX 0.31854 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54832.7 LOAD: AVG 0.298523 MAX 0.31476 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54832.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 54832.7 PRESSURE: 48942500 -279.041 181.654 -72.9781 181.654 -886.942 476.2 -72.9781 476.2 220.391 GPRESSURE: 48942500 -247.259 231.547 31.1128 296.507 -761.53 589.811 120.013 489.779 129.099 PRESSAVG: 48942500 18.2141 -8.26035 -2.05314 -8.26035 -107.023 29.798 -2.05314 29.798 27.3068 GPRESSAVG: 48942500 17.3278 -6.84904 -0.419337 -10.5424 -106.867 30.0727 -2.56678 34.2928 26.6902 TIMING: 48942500 CPU: 54832.1, 0.00838276/step Wall: 54832.1, 0.00838276/step, 2.46244 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48942500 1923.1745 10326.6766 6852.5274 83.5912 -67850.6378 -515.7274 0.0000 0.0000 22097.4276 -27082.9679 312.3181 -49180.3955 -26908.5579 310.1132 -315.1972 -293.2300 312120.2563 -20.5007 -20.9497 PRESSURE: 48943000 -53.9541 8.06253 -55.176 8.06253 -337.645 65.0669 -55.176 65.0669 -426.509 GPRESSURE: 48943000 -23.8976 32.8199 50.64 22.9501 -282.146 47.9221 -104.612 191.419 -438.571 PRESSAVG: 48943000 60.4339 23.8138 -5.34679 23.8138 -98.2406 57.7764 -5.34679 57.7764 16.8308 GPRESSAVG: 48943000 60.6015 23.713 -5.68095 24.3332 -98.8179 58.6333 -4.49105 56.2852 18.4572 TIMING: 48943000 CPU: 54836.3, 0.00836692/step Wall: 54836.3, 0.00836692/step, 2.45662 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48943000 1831.1118 10396.4223 6879.1224 80.1383 -67474.9685 -645.8984 0.0000 0.0000 21824.1680 -27109.9041 308.4560 -48934.0721 -26942.8421 310.8080 -272.7028 -248.2048 312601.3075 -6.9920 -6.5864 PRESSURE: 48943500 569.446 97.4096 -14.5858 97.4096 -115.477 116.914 -14.5858 116.914 -459.561 GPRESSURE: 48943500 472.95 134.577 -16.8864 161.297 -139.6 276.425 133.798 39.1858 -321.212 PRESSAVG: 48943500 21.6908 -26.5093 27.0565 -26.5093 -13.1446 22.6131 27.0565 22.6131 -6.32333 GPRESSAVG: 48943500 21.9673 -26.7485 28.1413 -25.0905 -12.3576 24.3681 28.8111 22.6453 -7.69871 TIMING: 48943500 CPU: 54840.5, 0.00836726/step Wall: 54840.5, 0.00836726/step, 2.45556 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48943500 1842.9237 10330.5011 6843.4567 84.6662 -67340.6700 -793.0103 0.0000 0.0000 22016.8787 -27015.2538 311.1797 -49032.1326 -26847.6803 310.9291 -1.8639 4.0459 311452.2290 0.7410 0.6370 LDB: ============= START OF LOAD BALANCING ============== 54845.8 LDB: ============== END OF LOAD BALANCING =============== 54845.8 LDB: =============== DONE WITH MIGRATION ================ 54845.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54846.2 LDB: Largest compute 145 load 0.040500 is 13.5% of average load 0.300597 LDB: Average compute 0.010260 is 3.4% of average load 0.300597 LDB: TIME 54846.2 LOAD: AVG 0.300597 MAX 0.323953 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54846.2 LOAD: AVG 0.300597 MAX 0.323953 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54846.2 LOAD: AVG 0.300597 MAX 0.316655 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54846.2 LDB: =============== DONE WITH MIGRATION ================ 54846.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48944000 80.5728 53.7122 -333.008 53.7122 108.608 -112.317 -333.008 -112.317 37.5825 GPRESSURE: 48944000 182.707 -189.482 -360.596 -8.19068 167.712 -136.755 -150.945 -117.023 -43.4064 PRESSAVG: 48944000 -40.2784 -63.3955 60.8615 -63.3955 5.00931 14.4208 60.8615 14.4208 -1.38104 GPRESSAVG: 48944000 -38.5931 -62.9504 60.4918 -64.0292 2.57105 15.7895 61.5676 14.9667 -1.96384 TIMING: 48944000 CPU: 54844.7, 0.00843228/step Wall: 54844.7, 0.00843228/step, 2.47347 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48944000 1859.2522 10369.4016 6897.4588 78.0966 -67842.0760 -593.9783 0.0000 0.0000 22170.5432 -27061.3020 313.3515 -49231.8452 -26888.4897 310.6168 75.5878 102.3377 310654.6096 -12.2167 -12.6620 PRESSURE: 48944500 263.919 23.6254 315.563 23.6254 -317.092 149.549 315.563 149.549 -566.52 GPRESSURE: 48944500 224.616 55.2819 175.133 -161.021 -341.716 154.722 95.7351 31.5707 -431.969 PRESSAVG: 48944500 36.8079 -29.0121 -3.7942 -29.0121 23.7038 -77.9155 -3.7942 -77.9155 9.03467 GPRESSAVG: 48944500 36.6281 -30.2294 -2.8166 -29.1545 24.1076 -79.0525 -4.90159 -78.9373 8.82825 TIMING: 48944500 CPU: 54848.9, 0.00840216/step Wall: 54848.9, 0.00840216/step, 2.46347 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48944500 1921.3005 10361.9521 6895.1359 90.3216 -67624.2698 -670.7004 0.0000 0.0000 21881.2259 -27145.0342 309.2624 -49026.2601 -26972.3204 310.9254 -206.5641 -183.0229 311669.6525 23.1821 23.1880 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 -438.907 -229.845 -121.01 -229.845 -130.468 -36.2053 -121.01 -36.2053 -99.8907 GPRESSURE: 48945000 -306.051 -323.925 -181.58 -241.641 -90.7741 -105.4 -206.902 -111.14 -198.649 PRESSAVG: 48945000 -17.4878 -56.2833 52.2568 -56.2833 18.6433 32.9788 52.2568 32.9788 34.4608 GPRESSAVG: 48945000 -16.0869 -55.4806 52.1176 -56.7579 16.2625 35.391 52.8096 33.8101 33.2999 TIMING: 48945000 CPU: 54853.2, 0.00854819/step Wall: 54853.2, 0.00854819/step, 2.50509 hours remaining, 3881.757812 MB of memory 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 1862.3268 10388.7641 6903.3048 69.5672 -67494.6096 -830.5794 0.0000 0.0000 22152.9412 -26948.2849 313.1028 -49101.2261 -26765.7603 311.9536 -223.0886 -198.4915 311582.3928 11.8721 11.1585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48945000 PRESSURE: 48945500 -109.793 -354.754 90.5508 -354.754 -454.126 292.007 90.5508 292.007 -339.82 GPRESSURE: 48945500 -51.3911 -477.725 177.785 -190.266 -471.238 296.552 188.271 295.127 -308.116 PRESSAVG: 48945500 39.1494 -0.525971 12.3933 -0.525971 -16.5982 -75.9842 12.3933 -75.9842 -6.0796 GPRESSAVG: 48945500 36.6812 -0.894139 10.9012 -1.20091 -17.3704 -76.4287 14.903 -78.8945 -6.97021 TIMING: 48945500 CPU: 54857.4, 0.00839577/step Wall: 54857.4, 0.00839577/step, 2.45926 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48945500 1886.1826 10339.7817 6855.9843 92.7467 -67689.7889 -625.6654 0.0000 0.0000 21898.4299 -27242.3290 309.5056 -49140.7589 -27059.9249 311.5169 -301.2461 -276.9150 312537.3682 5.4905 4.1135 LDB: ============= START OF LOAD BALANCING ============== 54859.3 LDB: ============== END OF LOAD BALANCING =============== 54859.3 LDB: =============== DONE WITH MIGRATION ================ 54859.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54859.7 LDB: Largest compute 145 load 0.047293 is 15.8% of average load 0.299782 LDB: Average compute 0.010237 is 3.4% of average load 0.299782 LDB: TIME 54859.7 LOAD: AVG 0.299782 MAX 0.32209 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54859.7 LOAD: AVG 0.299782 MAX 0.32209 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54859.7 LOAD: AVG 0.299782 MAX 0.315606 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54859.7 LDB: =============== DONE WITH MIGRATION ================ 54859.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48946000 -362.017 -30.2419 -300.189 -30.2419 80.7148 123.557 -300.189 123.557 480.124 GPRESSURE: 48946000 -411.385 -121.614 -312.324 -157.598 243.495 191.334 -236.36 -70.4713 416.225 PRESSAVG: 48946000 48.8136 52.1511 34.0157 52.1511 -88.105 0.963296 34.0157 0.963296 3.03493 GPRESSAVG: 48946000 47.1628 50.6308 34.2831 51.8499 -88.8021 0.697233 33.6198 -1.70322 3.23532 TIMING: 48946000 CPU: 54861.6, 0.00843584/step Wall: 54861.6, 0.00843584/step, 2.46983 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48946000 1836.7431 10345.3343 6856.8492 80.7610 -67839.1931 -617.8711 0.0000 0.0000 22185.7530 -27151.6237 313.5665 -49337.3767 -26984.7404 311.4045 66.2740 82.7785 311197.0833 -12.0855 -12.8013 PRESSURE: 48946500 412.608 115.929 -8.11224 115.929 548.127 -23.071 -8.11224 -23.071 394.475 GPRESSURE: 48946500 361.885 39.221 110.761 125.483 500.921 -200.982 -17.9283 97.6369 515.108 PRESSAVG: 48946500 12.0775 -2.85071 42.9624 -2.85071 13.7113 -26.9716 42.9624 -26.9716 11.2758 GPRESSAVG: 48946500 11.9897 -3.98239 41.7828 -4.70235 14.3991 -26.9244 42.024 -28.2349 10.488 TIMING: 48946500 CPU: 54865.8, 0.00842985/step Wall: 54865.8, 0.00842985/step, 2.4669 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48946500 1836.2099 10368.2995 6873.3542 82.9497 -67791.3267 -613.8189 0.0000 0.0000 21842.4315 -27401.9008 308.7141 -49244.3323 -27221.4869 311.2943 451.7364 459.3045 310895.8607 12.3549 12.2923 PRESSURE: 48947000 719.812 44.3911 -128.819 44.3911 -0.750214 15.1806 -128.819 15.1806 305.751 GPRESSURE: 48947000 758.673 50.5082 -0.450529 189.742 -60.1613 -59.4694 116.026 13.4307 411.398 PRESSAVG: 48947000 -13.1609 8.04457 -10.0134 8.04457 -19.1914 -103.955 -10.0134 -103.955 34.9479 GPRESSAVG: 48947000 -13.2983 7.75556 -9.48957 7.32868 -19.0138 -103.705 -7.51864 -104.364 35.3011 TIMING: 48947000 CPU: 54870, 0.00845386/step Wall: 54870, 0.00845386/step, 2.47276 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48947000 1832.2660 10403.6089 6875.8453 81.1934 -67593.1301 -644.0907 0.0000 0.0000 21966.0218 -27078.2855 310.4609 -49044.3072 -26911.2815 310.2757 341.6044 369.9699 309629.5125 0.8652 0.9963 LDB: ============= START OF LOAD BALANCING ============== 54872.8 LDB: ============== END OF LOAD BALANCING =============== 54872.8 LDB: =============== DONE WITH MIGRATION ================ 54872.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54873.2 LDB: Largest compute 130 load 0.042150 is 14.0% of average load 0.301164 LDB: Average compute 0.010286 is 3.4% of average load 0.301164 LDB: TIME 54873.2 LOAD: AVG 0.301164 MAX 0.324931 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54873.2 LOAD: AVG 0.301164 MAX 0.324931 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54873.2 LOAD: AVG 0.301164 MAX 0.31711 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54873.2 LDB: =============== DONE WITH MIGRATION ================ 54873.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48947500 538.546 -122.67 -8.98266 -122.67 54.7551 -484.384 -8.98266 -484.384 -389.999 GPRESSURE: 48947500 579.802 -53.5579 116.954 -228.346 73.8352 -351.524 7.70318 -264.795 -448.578 PRESSAVG: 48947500 -1.66702 5.36073 98.2555 5.36073 22.5253 23.018 98.2555 23.018 10.842 GPRESSAVG: 48947500 -1.95588 5.25304 98.3746 6.18335 24.9579 23.9908 96.4053 23.7862 10.6618 TIMING: 48947500 CPU: 54874.3, 0.00845587/step Wall: 54874.3, 0.00845587/step, 2.47217 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48947500 1913.1515 10284.1385 6851.3328 86.0097 -67592.2111 -701.7350 0.0000 0.0000 22150.8518 -27008.4619 313.0732 -49159.3137 -26840.3958 312.0453 67.7675 68.3529 310607.6914 10.5668 11.2213 PRESSURE: 48948000 696.051 489.12 -97.0928 489.12 391.394 71.9475 -97.0928 71.9475 -111.136 GPRESSURE: 48948000 462.777 365.572 -115.017 522.565 670.437 33.4945 -75.9151 -33.7968 -90.3869 PRESSAVG: 48948000 44.8797 6.4727 -40.8278 6.4727 18.848 19.3678 -40.8278 19.3678 -14.3517 GPRESSAVG: 48948000 44.3759 5.98313 -39.7774 3.5376 18.3699 17.2196 -39.8057 18.6454 -13.1143 TIMING: 48948000 CPU: 54878.5, 0.00840064/step Wall: 54878.5, 0.00840064/step, 2.45485 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48948000 1858.1100 10358.0930 6865.1758 83.7338 -67701.4007 -690.0348 0.0000 0.0000 22265.2893 -26961.0336 314.6907 -49226.3229 -26784.1473 312.1200 325.4362 347.6090 310671.7573 16.4587 16.5438 PRESSURE: 48948500 -113.655 268.767 -123.728 268.767 -254.08 -150.675 -123.728 -150.675 205.19 GPRESSURE: 48948500 69.8947 141.491 -57.3226 137.13 -327.478 -208.925 -237.916 -61.1574 128.905 PRESSAVG: 48948500 -53.8314 41.8793 -23.4536 41.8793 74.2621 -2.09804 -23.4536 -2.09804 -21.7144 GPRESSAVG: 48948500 -52.759 39.9567 -22.309 42.2189 73.567 -2.27599 -26.6147 -2.93724 -22.8501 TIMING: 48948500 CPU: 54882.7, 0.00850489/step Wall: 54882.7, 0.00850489/step, 2.48414 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48948500 1919.5415 10395.1149 6887.3901 85.9683 -67801.7208 -604.3085 0.0000 0.0000 21864.0123 -27254.0023 309.0191 -49118.0146 -27089.7163 311.4317 -54.1818 -42.8928 311458.4055 -0.4279 -0.6807 LDB: ============= START OF LOAD BALANCING ============== 54886.4 LDB: ============== END OF LOAD BALANCING =============== 54886.4 LDB: =============== DONE WITH MIGRATION ================ 54886.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54886.7 LDB: Largest compute 1194 load 0.041356 is 13.8% of average load 0.300149 LDB: Average compute 0.010273 is 3.4% of average load 0.300149 LDB: TIME 54886.7 LOAD: AVG 0.300149 MAX 0.321529 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54886.7 LOAD: AVG 0.300149 MAX 0.321529 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54886.7 LOAD: AVG 0.300149 MAX 0.316629 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54886.7 LDB: =============== DONE WITH MIGRATION ================ 54886.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48949000 -287.076 392.682 79.1835 392.682 -14.191 -302.026 79.1835 -302.026 1070.25 GPRESSURE: 48949000 -317.9 296.744 196.207 471.63 77.283 -247.873 -79.693 -406.417 994.436 PRESSAVG: 48949000 11.8505 -31.5631 30.5054 -31.5631 -4.39839 -69.681 30.5054 -69.681 -5.13061 GPRESSAVG: 48949000 10.4571 -30.6981 30.2265 -32.8598 -4.6457 -70.0192 32.0303 -68.9277 -4.74053 TIMING: 48949000 CPU: 54887, 0.00847114/step Wall: 54887, 0.00847114/step, 2.4731 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48949000 1864.6352 10220.0933 6859.4192 91.3564 -67781.2122 -561.4919 0.0000 0.0000 21961.2719 -27345.9281 310.3938 -49307.1999 -27165.8236 309.9092 256.3263 251.2729 310876.9147 0.7738 0.3569 PRESSURE: 48949500 531.533 254.745 198.201 254.745 75.5189 305.204 198.201 305.204 -429.631 GPRESSURE: 48949500 345.886 269.642 26.0083 200.601 87.3296 314.817 281.572 308.847 -277.446 PRESSAVG: 48949500 -38.3815 -15.1359 -73.3933 -15.1359 39.7964 -71.2177 -73.3933 -71.2177 -5.34325 GPRESSAVG: 48949500 -37.7189 -13.4012 -71.5537 -14.4283 39.3814 -73.0439 -74.1553 -68.6783 -3.11743 TIMING: 48949500 CPU: 54891.2, 0.00840725/step Wall: 54891.2, 0.00840725/step, 2.45328 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48949500 1852.5632 10257.7352 6792.2845 80.2335 -67672.7377 -598.6738 0.0000 0.0000 21853.3469 -27435.2482 308.8684 -49288.5951 -27267.6273 308.6469 59.1403 51.9232 310696.6921 -1.3094 -0.4850 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 -63.4008 -220.23 617.864 -220.23 -854.882 -324.903 617.864 -324.903 -308.788 GPRESSURE: 48950000 49.7692 -233 533.902 -330.225 -835.657 -334.866 642.234 -201.209 -395.946 PRESSAVG: 48950000 -37.7598 -38.0718 -59.4662 -38.0718 3.19623 0.313036 -59.4662 0.313036 -7.36363 GPRESSAVG: 48950000 -35.884 -40.3577 -61.7913 -37.4194 4.00469 3.51735 -62.25 -1.03931 -9.88169 TIMING: 48950000 CPU: 54895.4, 0.0084389/step Wall: 54895.4, 0.0084389/step, 2.46135 hours remaining, 3881.757812 MB of memory 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 1847.3957 10424.9890 6811.0998 85.2363 -67470.4387 -879.0009 0.0000 0.0000 21778.1581 -27402.5605 307.8057 -49180.7187 -27233.6713 308.8188 -409.0235 -393.9444 312217.3761 -13.9757 -13.9203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48950000 LDB: ============= START OF LOAD BALANCING ============== 54899.9 LDB: ============== END OF LOAD BALANCING =============== 54899.9 LDB: =============== DONE WITH MIGRATION ================ 54899.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54900.2 LDB: Largest compute 1458 load 0.044670 is 14.9% of average load 0.299412 LDB: Average compute 0.010214 is 3.4% of average load 0.299412 LDB: TIME 54900.2 LOAD: AVG 0.299412 MAX 0.3238 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54900.2 LOAD: AVG 0.299412 MAX 0.3238 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54900.2 LOAD: AVG 0.299412 MAX 0.315806 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54900.2 LDB: =============== DONE WITH MIGRATION ================ 54900.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48950500 -233.167 -54.3638 10.8385 -54.3638 -358.896 147.619 10.8385 147.619 -477.504 GPRESSURE: 48950500 -141.892 69.0046 47.305 -198.818 -362.2 279.231 -57.4712 21.2192 -613.611 PRESSAVG: 48950500 49.853 -27.8278 -39.2031 -27.8278 -36.8956 -63.718 -39.2031 -63.718 2.65798 GPRESSAVG: 48950500 50.0489 -27.1109 -38.0945 -28.8044 -36.4774 -61.9443 -37.6241 -64.1722 4.45051 TIMING: 48950500 CPU: 54899.6, 0.0084336/step Wall: 54899.6, 0.0084336/step, 2.45863 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48950500 1908.0494 10346.0399 6852.7087 88.2490 -67467.1987 -702.0775 0.0000 0.0000 21910.5707 -27063.6585 309.6772 -48974.2292 -26884.2223 308.8346 -356.5223 -372.5678 311663.6805 5.2052 6.0073 PRESSURE: 48951000 -559.773 252.318 -87.2793 252.318 -343.894 187.311 -87.2793 187.311 -208.941 GPRESSURE: 48951000 -350.866 247.3 -175.705 360.372 -485.71 35.0287 -275.32 -119.535 -274.019 PRESSAVG: 48951000 15.4494 20.8594 -34.7268 20.8594 -30.455 26.4624 -34.7268 26.4624 -15.5828 GPRESSAVG: 48951000 15.8506 19.744 -35.1738 21.9876 -31.3238 25.3937 -33.2739 28.2101 -14.6719 TIMING: 48951000 CPU: 54903.8, 0.00842087/step Wall: 54903.8, 0.00842087/step, 2.45375 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48951000 1850.1380 10172.6530 6895.5859 95.8434 -67321.9904 -719.9943 0.0000 0.0000 22037.8839 -26989.8804 311.4766 -49027.7644 -26811.8314 310.4184 -370.8692 -370.1980 312571.9447 -10.1962 -10.0483 PRESSURE: 48951500 8.93432 144.819 -98.0819 144.819 -327.132 15.7805 -98.0819 15.7805 -329.084 GPRESSURE: 48951500 50.5989 341.623 -43.302 73.9808 -258.27 -35.1912 36.8028 -29.9053 -416.736 PRESSAVG: 48951500 8.65165 10.8854 -34.9769 10.8854 -98.1565 13.8671 -34.9769 13.8671 0.604763 GPRESSAVG: 48951500 8.98383 10.5301 -34.6693 9.20282 -98.4455 14.5525 -36.0502 15.4917 0.0674479 TIMING: 48951500 CPU: 54908, 0.0083675/step Wall: 54908, 0.0083675/step, 2.43704 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48951500 1910.2723 10167.7911 6865.8575 89.2003 -67643.3472 -423.3681 0.0000 0.0000 22050.3578 -26983.2364 311.6529 -49033.5942 -26816.2058 310.8078 -215.7603 -208.1355 313108.6417 -29.6333 -29.7981 LDB: ============= START OF LOAD BALANCING ============== 54913.3 LDB: ============== END OF LOAD BALANCING =============== 54913.3 LDB: =============== DONE WITH MIGRATION ================ 54913.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54913.6 LDB: Largest compute 2970 load 0.040650 is 13.6% of average load 0.299820 LDB: Average compute 0.010245 is 3.4% of average load 0.299820 LDB: TIME 54913.7 LOAD: AVG 0.29982 MAX 0.321317 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54913.7 LOAD: AVG 0.29982 MAX 0.321317 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54913.7 LOAD: AVG 0.29982 MAX 0.315765 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54913.7 LDB: =============== DONE WITH MIGRATION ================ 54913.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48952000 242.259 179.674 -56.7043 179.674 51.3941 198.989 -56.7043 198.989 521.443 GPRESSURE: 48952000 316.42 -30.8509 -164.477 220.094 -38.4008 292.912 112.807 176.387 614.553 PRESSAVG: 48952000 28.9713 19.3345 29.4791 19.3345 -22.6129 44.7628 29.4791 44.7628 2.68553 GPRESSAVG: 48952000 28.4756 21.6099 30.2984 18.9303 -22.8231 45.4928 28.5537 45.8457 3.34607 TIMING: 48952000 CPU: 54912.2, 0.00841302/step Wall: 54912.2, 0.00841302/step, 2.44912 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48952000 1931.7385 10260.1166 6878.0100 75.1113 -67716.9416 -512.6788 0.0000 0.0000 22025.6390 -27059.0049 311.3035 -49084.6439 -26898.2375 310.4965 271.6987 297.5241 310571.8608 3.0146 2.9995 PRESSURE: 48952500 322.094 -93.9473 326.715 -93.9473 572.052 -146.197 326.715 -146.197 538.182 GPRESSURE: 48952500 287.123 -75.1024 227.744 28.6478 702.617 -132.658 408.298 -44.6222 426.245 PRESSAVG: 48952500 56.354 -48.7648 -18.6105 -48.7648 -41.8758 -13.3738 -18.6105 -13.3738 2.20817 GPRESSAVG: 48952500 57.9761 -48.4875 -18.0212 -45.8076 -41.5378 -12.7089 -19.2703 -12.6581 2.09761 TIMING: 48952500 CPU: 54916.4, 0.00841355/step Wall: 54916.4, 0.00841355/step, 2.44811 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48952500 1903.9322 10353.9236 6832.3006 87.3873 -67690.3777 -563.6449 0.0000 0.0000 22041.5511 -27034.9278 311.5284 -49076.4789 -26868.1398 310.8589 477.4429 471.9950 310851.8080 5.5621 6.1786 PRESSURE: 48953000 -223.088 -128.763 -36.0852 -128.763 -534.762 -60.5333 -36.0852 -60.5333 194.968 GPRESSURE: 48953000 -86.6976 -30.6812 49.9849 -66.6797 -540.764 -143.889 -136.091 -288.441 182.227 PRESSAVG: 48953000 29.0205 59.3245 13.4141 59.3245 -75.0942 49.2111 13.4141 49.2111 25.2476 GPRESSAVG: 48953000 31.7535 58.0041 14.2407 59.548 -75.8248 47.1581 14.0869 51.424 25.1534 TIMING: 48953000 CPU: 54920.6, 0.00842064/step Wall: 54920.6, 0.00842064/step, 2.449 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48953000 1880.2023 10365.7801 6863.1577 81.8004 -67604.0918 -768.3783 0.0000 0.0000 22002.3135 -27179.2161 310.9738 -49181.5296 -27004.0804 310.5216 -187.6274 -148.4117 311664.2925 -6.9420 -6.3059 PRESSURE: 48953500 -421.402 -157.852 -16.4026 -157.852 426.282 141.655 -16.4026 141.655 200.463 GPRESSURE: 48953500 -290.256 -283.496 -141.924 -112.923 384.071 6.0073 240.783 302.138 216.159 PRESSAVG: 48953500 0.567345 -15.6153 -49.9715 -15.6153 55.9847 -1.18937 -49.9715 -1.18937 31.1383 GPRESSAVG: 48953500 0.853516 -15.1282 -49.7522 -16.6487 57.1955 -0.452121 -51.5874 0.312784 31.8488 TIMING: 48953500 CPU: 54924.8, 0.00845493/step Wall: 54924.8, 0.00845493/step, 2.4578 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48953500 1874.1191 10230.5959 6901.6490 80.0972 -67566.4459 -598.2538 0.0000 0.0000 21760.6743 -27317.5641 307.5586 -49078.2384 -27134.4607 309.8307 68.4478 103.3246 310604.9283 29.2301 29.9659 LDB: ============= START OF LOAD BALANCING ============== 54926.8 LDB: ============== END OF LOAD BALANCING =============== 54926.8 LDB: =============== DONE WITH MIGRATION ================ 54926.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54927.2 LDB: Largest compute 2970 load 0.046385 is 15.4% of average load 0.300626 LDB: Average compute 0.010268 is 3.4% of average load 0.300626 LDB: TIME 54927.2 LOAD: AVG 0.300626 MAX 0.328668 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.76 MB LDB: TIME 54927.2 LOAD: AVG 0.300626 MAX 0.328668 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: TIME 54927.2 LOAD: AVG 0.300626 MAX 0.316657 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.76 MB LDB: ============== END OF LOAD BALANCING =============== 54927.2 LDB: =============== DONE WITH MIGRATION ================ 54927.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48954000 -291.992 196.237 137.053 196.237 -291.784 -339.218 137.053 -339.218 494.709 GPRESSURE: 48954000 -187.925 165.548 274.775 274.434 -201.599 -240.549 -4.71611 -148.731 413.58 PRESSAVG: 48954000 19.4039 14.5691 37.6248 14.5691 -45.2778 53.1756 37.6248 53.1756 -1.26798 GPRESSAVG: 48954000 19.0292 14.9051 37.7917 12.8343 -46.7192 53.9806 38.2512 52.1726 -2.16148 TIMING: 48954000 CPU: 54929.1, 0.0084434/step Wall: 54929.1, 0.0084434/step, 2.45328 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48954000 1907.7094 10257.0523 6835.1450 76.8188 -67699.5456 -702.7243 0.0000 0.0000 21751.3000 -27574.2444 307.4261 -49325.5443 -27401.0905 309.7509 -29.6889 8.0185 310272.2615 -9.0473 -9.9505 PRESSURE: 48954500 -363.119 -528.27 -210.988 -528.27 -343.467 -377.099 -210.988 -377.099 -257.402 GPRESSURE: 48954500 -345.322 -463.113 -28.3248 -661.666 -359.997 -230.95 -163.459 -577.355 -178.877 PRESSAVG: 48954500 34.455 -45.1784 9.84362 -45.1784 -68.4904 -9.11037 9.84362 -9.11037 -24.4176 GPRESSAVG: 48954500 33.6743 -45.2569 8.37331 -42.7129 -68.1055 -8.01755 8.32999 -11.2441 -23.6403 TIMING: 48954500 CPU: 54933.3, 0.00839757/step Wall: 54933.3, 0.00839757/step, 2.4388 hours remaining, 3881.757812 MB of memory in use. ENERGY: 48954500 1906.1684 10314.1387 6831.6220 85.7272 -68049.2180 -502.8143 0.0000 0.0000 21828.7158 -27585.6602 308.5203 -49414.3760 -27421.1969 308.9326 -321.3296 -294.7319 309671.5279 -19.4844 -19.3572 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 78.4435 -1.86544 97.437 -1.86544 54.1889 -179.951 97.437 -179.951 -876.858 GPRESSURE: 48955000 116.859 53.0896 215.682 -194.316 -194.272 -271.177 135.93 -71.5303 -621.513 PRESSAVG: 48955000 -14.3548 16.2002 -29.7603 16.2002 40.4052 -42.5096 -29.7603 -42.5096 -28.2757 GPRESSAVG: 48955000 -16.2068 14.9582 -30.9147 16.1145 42.6136 -45.5076 -28.7245 -40.2793 -28.0632 TIMING: 48955000 CPU: 54937.5, 0.00850087/step Wall: 54937.5, 0.00850087/step, 2.46761 hours remaining, 3881.890625 MB of memory 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 1931.0522 10553.6648 6827.0045 88.5624 -67736.2617 -712.8582 0.0000 0.0000 21818.4302 -27230.4057 308.3749 -49048.8360 -27065.7221 309.8879 -248.0753 -232.9754 311992.2506 -0.7418 -0.5521 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48955000 LDB: ============= START OF LOAD BALANCING ============== 54940.3 LDB: ============== END OF LOAD BALANCING =============== 54940.3 LDB: =============== DONE WITH MIGRATION ================ 54940.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54940.7 LDB: Largest compute 2865 load 0.041610 is 13.9% of average load 0.300279 LDB: Average compute 0.010272 is 3.4% of average load 0.300279 LDB: TIME 54940.7 LOAD: AVG 0.300279 MAX 0.328359 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 54940.7 LOAD: AVG 0.300279 MAX 0.328359 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 54940.7 LOAD: AVG 0.300279 MAX 0.316618 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 54940.7 LDB: =============== DONE WITH MIGRATION ================ 54940.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48955500 -785.859 -70.2104 131.665 -70.2104 166.588 16.9658 131.665 16.9658 -525.445 GPRESSURE: 48955500 -651.553 -207.456 146.634 38.7595 33.3376 -99.3468 89.4377 22.2818 -532.486 PRESSAVG: 48955500 45.0053 7.03865 -18.9665 7.03865 -24.2014 12.3274 -18.9665 12.3274 -22.1632 GPRESSAVG: 48955500 45.6423 9.01689 -19.2982 5.47029 -23.6757 13.2677 -18.6347 10.4071 -22.2474 TIMING: 48955500 CPU: 54941.7, 0.00844467/step Wall: 54941.7, 0.00844467/step, 2.45013 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48955500 1902.6263 10307.4253 6842.3928 86.0037 -67733.8990 -628.1840 0.0000 0.0000 21984.6209 -27239.0139 310.7238 -49223.6347 -27065.6279 310.2663 -381.5722 -383.5671 311296.6848 -0.4531 -0.0936 PRESSURE: 48956000 -467.055 501.335 -91.0094 501.335 -31.7512 165.614 -91.0094 165.614 -429.109 GPRESSURE: 48956000 -374.708 200.498 -138.02 545.225 -129.735 232.722 -362.842 15.5431 -419.452 PRESSAVG: 48956000 23.1977 80.1951 -10.0505 80.1951 -29.9399 -19.1793 -10.0505 -19.1793 -24.0319 GPRESSAVG: 48956000 21.77 79.9897 -8.86309 79.5082 -31.1719 -18.8282 -11.9656 -19.64 -25.043 TIMING: 48956000 CPU: 54945.9, 0.0084212/step Wall: 54945.9, 0.0084212/step, 2.44215 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48956000 1846.9213 10333.0401 6839.4267 84.9070 -67292.5556 -947.3530 0.0000 0.0000 22050.4649 -27085.1486 311.6544 -49135.6136 -26921.2688 310.5499 -309.3052 -307.9648 311059.9477 -10.2580 -11.4816 PRESSURE: 48956500 -177.719 -215.739 -335.219 -215.739 -660.7 -84.3302 -335.219 -84.3302 6.31831 GPRESSURE: 48956500 -99.3096 -218.553 -296.639 -230.868 -487.501 -60.7727 -339.951 -121.609 -156.873 PRESSAVG: 48956500 87.7208 40.8397 18.8504 40.8397 -104.35 -3.17606 18.8504 -3.17606 9.72903 GPRESSAVG: 48956500 87.0949 41.3485 18.9221 37.7842 -104.782 -2.90136 19.3404 -1.24238 8.18189 TIMING: 48956500 CPU: 54950.2, 0.00844749/step Wall: 54950.2, 0.00844749/step, 2.4486 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48956500 1884.1961 10347.2008 6890.9045 87.3686 -67419.7734 -699.2773 0.0000 0.0000 21891.6162 -27017.7645 309.4093 -48909.3807 -26842.1682 311.4751 -277.3670 -247.8944 312093.9276 -2.3000 -3.1685 LDB: ============= START OF LOAD BALANCING ============== 54953.8 LDB: ============== END OF LOAD BALANCING =============== 54953.8 LDB: =============== DONE WITH MIGRATION ================ 54953.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54954.2 LDB: Largest compute 2865 load 0.041326 is 13.8% of average load 0.299538 LDB: Average compute 0.010235 is 3.4% of average load 0.299538 LDB: TIME 54954.2 LOAD: AVG 0.299538 MAX 0.32882 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 54954.2 LOAD: AVG 0.299538 MAX 0.32882 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 54954.2 LOAD: AVG 0.299538 MAX 0.315986 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 54954.2 LDB: =============== DONE WITH MIGRATION ================ 54954.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48957000 559.626 -20.6361 -107.457 -20.6361 -347.31 -336.693 -107.457 -336.693 -84.1679 GPRESSURE: 48957000 502.69 -46.3876 -160.397 -127.341 -289.779 -203.889 -275.393 -318.747 -108.375 PRESSAVG: 48957000 120.971 -44.4885 27.9637 -44.4885 -115.397 -47.3291 27.9637 -47.3291 22.0372 GPRESSAVG: 48957000 121.485 -48.2629 27.322 -41.7785 -116.204 -46.7952 28.0584 -46.7547 23.7724 TIMING: 48957000 CPU: 54954.4, 0.00849013/step Wall: 54954.4, 0.00849013/step, 2.45978 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48957000 1874.3292 10398.8022 6862.8498 79.1489 -67686.7363 -639.7427 0.0000 0.0000 21934.6316 -27176.7174 310.0172 -49111.3490 -27014.1675 310.9436 42.7159 34.8455 312437.9097 9.2038 9.6848 PRESSURE: 48957500 380.072 -68.6249 31.9321 -68.6249 -360.219 -542.888 31.9321 -542.888 -568.702 GPRESSURE: 48957500 227.126 60.4017 -149.631 -94.2503 -291.093 -642.582 142.22 -689.994 -437.979 PRESSAVG: 48957500 70.5561 -13.8689 -43.9217 -13.8689 -62.8451 29.8818 -43.9217 29.8818 -10.8999 GPRESSAVG: 48957500 70.8478 -12.9533 -42.6565 -12.3205 -62.4004 29.6879 -42.4486 30.8705 -11.5217 TIMING: 48957500 CPU: 54958.6, 0.0084239/step Wall: 54958.6, 0.0084239/step, 2.43942 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48957500 1877.3164 10321.0087 6857.2690 87.9251 -67631.6080 -658.2724 0.0000 0.0000 22054.4895 -27091.8717 311.7113 -49146.3613 -26924.4807 310.1112 -182.9499 -167.3153 312914.4321 -1.0630 -1.0248 PRESSURE: 48958000 133.894 127.309 369.853 127.309 547.739 47.9259 369.853 47.9259 -90.4959 GPRESSURE: 48958000 170.233 348.078 208.083 -76.7392 482.576 23.4035 385.882 115.125 -1.34854 PRESSAVG: 48958000 61.8236 -7.59041 18.3677 -7.59041 -77.7048 -6.72086 18.3677 -6.72086 10.7243 GPRESSAVG: 48958000 62.0074 -9.64166 18.8252 -6.10191 -77.1442 -6.25792 19.8558 -7.52162 10.5877 TIMING: 48958000 CPU: 54962.8, 0.00839435/step Wall: 54962.8, 0.00839435/step, 2.4297 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48958000 1853.0274 10452.7742 6900.7843 77.4281 -67682.4011 -714.2090 0.0000 0.0000 22163.0220 -26949.5740 313.2452 -49112.5961 -26775.8397 311.4674 197.0456 217.1533 311596.3705 -1.7190 -1.5163 LDB: ============= START OF LOAD BALANCING ============== 54967.3 LDB: ============== END OF LOAD BALANCING =============== 54967.3 LDB: =============== DONE WITH MIGRATION ================ 54967.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54967.7 LDB: Largest compute 145 load 0.040503 is 13.5% of average load 0.299797 LDB: Average compute 0.010232 is 3.4% of average load 0.299797 LDB: TIME 54967.7 LOAD: AVG 0.299797 MAX 0.326973 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 54967.7 LOAD: AVG 0.299797 MAX 0.326973 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 54967.7 LOAD: AVG 0.299797 MAX 0.315824 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 54967.7 LDB: =============== DONE WITH MIGRATION ================ 54967.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48958500 335.993 263.826 85.3565 263.826 15.882 49.9202 85.3565 49.9202 842.001 GPRESSURE: 48958500 398.241 301.039 14.6912 221.677 -53.4359 50.4123 -83.4186 181.724 929.844 PRESSAVG: 48958500 49.7712 -15.0743 23.3534 -15.0743 -86.6437 -6.76512 23.3534 -6.76512 -11.3408 GPRESSAVG: 48958500 49.6154 -13.0347 23.2247 -17.2402 -86.9263 -8.00389 23.1665 -5.59558 -12.5913 TIMING: 48958500 CPU: 54967, 0.00843318/step Wall: 54967, 0.00843318/step, 2.43976 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48958500 1887.2105 10381.2343 6891.5607 73.3778 -67844.4367 -484.7870 0.0000 0.0000 22116.9286 -26978.9118 312.5938 -49095.8404 -26805.9152 311.6942 397.9587 424.8832 311076.8096 -16.0711 -16.6340 PRESSURE: 48959000 243.482 -242.748 89.3133 -242.748 247.997 201.852 89.3133 201.852 650.109 GPRESSURE: 48959000 342.458 7.69361 -62.5952 -126.928 435.32 126.711 3.33438 114.389 516.964 PRESSAVG: 48959000 39.9497 15.1974 7.57159 15.1974 -44.0387 -38.2292 7.57159 -38.2292 21.1195 GPRESSAVG: 48959000 41.0137 12.9801 9.97673 16.1153 -43.9637 -37.5792 3.94022 -38.8705 21.0141 TIMING: 48959000 CPU: 54971.3, 0.00844282/step Wall: 54971.3, 0.00844282/step, 2.44138 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48959000 1862.9394 10293.4515 6828.3948 84.2963 -67472.4597 -637.3968 0.0000 0.0000 22185.4960 -26855.2785 313.5629 -49040.7745 -26678.8401 312.3727 380.5295 431.5805 311831.2610 5.6769 6.0213 PRESSURE: 48959500 501.688 266.13 55.3944 266.13 443.9 169.681 55.3944 169.681 139.958 GPRESSURE: 48959500 475.996 222.086 -21.7976 168.279 539.217 215.198 -55.0162 -53.8578 178.902 PRESSAVG: 48959500 -10.9944 4.53973 0.433528 4.53973 -16.2729 -30.3881 0.433528 -30.3881 -8.13515 GPRESSAVG: 48959500 -10.3786 4.13835 -0.111881 4.60229 -15.484 -33.3673 1.34272 -27.4113 -7.99234 TIMING: 48959500 CPU: 54975.5, 0.0084479/step Wall: 54975.5, 0.0084479/step, 2.44168 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48959500 1911.3357 10240.7365 6884.6212 85.2645 -67934.4997 -291.2494 0.0000 0.0000 21975.4152 -27128.3760 310.5937 -49103.7912 -26964.2289 311.9601 361.8489 398.0386 310750.5719 -11.8008 -11.2850 LDB: ============= START OF LOAD BALANCING ============== 54980.8 LDB: ============== END OF LOAD BALANCING =============== 54980.8 LDB: =============== DONE WITH MIGRATION ================ 54980.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54981.1 LDB: Largest compute 2961 load 0.039526 is 13.1% of average load 0.300959 LDB: Average compute 0.010249 is 3.4% of average load 0.300959 LDB: TIME 54981.1 LOAD: AVG 0.300959 MAX 0.321515 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 54981.1 LOAD: AVG 0.300959 MAX 0.321515 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 54981.1 LOAD: AVG 0.300959 MAX 0.317199 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 54981.1 LDB: =============== DONE WITH MIGRATION ================ 54981.2 Info: useSync: 1 useProxySync: 0 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 -54.9053 22.2939 -83.8732 22.2939 582.615 72.1565 -83.8732 72.1565 416.553 GPRESSURE: 48960000 16.385 -1.11 -148.279 29.9509 678.829 -9.10513 45.2771 -72.2814 322.238 PRESSAVG: 48960000 33.9546 9.97504 -22.694 9.97504 -33.8885 -10.3832 -22.694 -10.3832 20.5109 GPRESSAVG: 48960000 33.4998 11.4463 -21.7457 10.3282 -34.631 -9.57847 -24.0364 -9.52237 19.6203 TIMING: 48960000 CPU: 54979.7, 0.00844928/step Wall: 54979.7, 0.00844928/step, 2.4409 hours remaining, 3881.890625 MB of memory 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 1887.1527 10335.3075 6844.6426 95.9192 -67720.3990 -594.7879 0.0000 0.0000 21954.2475 -27197.9174 310.2945 -49152.1649 -27018.2492 310.3070 314.7541 339.1509 310334.4982 6.8590 6.1630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48960000 PRESSURE: 48960500 -59.4514 -97.8304 286.538 -97.8304 -620.196 -21.1743 286.538 -21.1743 348.858 GPRESSURE: 48960500 -164.512 12.1419 289.792 -119.684 -515.34 -22.6854 135.184 -277.876 351.876 PRESSAVG: 48960500 -58.089 -78.0091 11.025 -78.0091 -3.18263 -6.04889 11.025 -6.04889 2.41542 GPRESSAVG: 48960500 -56.9127 -77.4598 9.41067 -76.6636 -2.25471 -5.61873 10.9083 -6.73051 3.6218 TIMING: 48960500 CPU: 54983.9, 0.00843689/step Wall: 54983.9, 0.00843689/step, 2.43615 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48960500 1871.3117 10287.4886 6775.0127 84.6237 -67766.9366 -579.6753 0.0000 0.0000 22117.5027 -27210.6726 312.6019 -49328.1753 -27034.0195 310.1870 -110.2630 -109.3252 311259.4351 -19.6187 -18.5152 PRESSURE: 48961000 -577.208 -23.3699 -259.173 -23.3699 -281.276 243.858 -259.173 243.858 -263.425 GPRESSURE: 48961000 -397.615 19.4766 -147.577 -64.4475 -473.262 256.626 -55.4644 186.156 -122.322 PRESSAVG: 48961000 -24.7728 5.01504 -36.0524 5.01504 23.8199 -94.1666 -36.0524 -94.1666 -13.3314 GPRESSAVG: 48961000 -23.9906 5.53872 -35.1276 4.90529 22.6305 -96.0379 -34.4533 -91.4966 -14.0483 TIMING: 48961000 CPU: 54988.2, 0.00845778/step Wall: 54988.2, 0.00845778/step, 2.44101 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48961000 1852.7266 10417.6376 6844.4070 87.6621 -67625.4464 -556.3036 0.0000 0.0000 21861.4933 -27117.8234 308.9835 -48979.3167 -26943.7743 310.6600 -373.9699 -331.0665 313337.1185 -4.7614 -5.1361 PRESSURE: 48961500 -680.17 329.646 -98.2412 329.646 -263.345 -99.2254 -98.2412 -99.2254 52.3555 GPRESSURE: 48961500 -632.317 291.84 -66.5441 291.806 -197.302 230.087 -39.7251 1.4645 33.4173 PRESSAVG: 48961500 -10.5673 -17.9552 38.0255 -17.9552 -9.78151 1.25096 38.0255 1.25096 5.4187 GPRESSAVG: 48961500 -11.2227 -19.0086 36.1566 -18.5102 -9.80475 2.42954 36.2841 1.22839 5.1937 TIMING: 48961500 CPU: 54992.4, 0.00850675/step Wall: 54992.4, 0.00850674/step, 2.45396 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48961500 1903.6528 10356.5289 6844.5979 81.6875 -67457.1425 -850.5678 0.0000 0.0000 21813.0640 -27308.1793 308.2990 -49121.2433 -27147.2157 309.8435 -297.0532 -265.4007 312317.4052 -4.9767 -5.2779 LDB: ============= START OF LOAD BALANCING ============== 54994.4 LDB: ============== END OF LOAD BALANCING =============== 54994.4 LDB: =============== DONE WITH MIGRATION ================ 54994.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54994.7 LDB: Largest compute 145 load 0.046650 is 15.5% of average load 0.300360 LDB: Average compute 0.010230 is 3.4% of average load 0.300360 LDB: TIME 54994.7 LOAD: AVG 0.30036 MAX 0.327449 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 54994.7 LOAD: AVG 0.30036 MAX 0.327449 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 54994.7 LOAD: AVG 0.30036 MAX 0.316749 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 54994.7 LDB: =============== DONE WITH MIGRATION ================ 54994.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48962000 132.995 148.095 142.844 148.095 588.637 234.06 142.844 234.06 423.847 GPRESSURE: 48962000 115.206 -241.667 89.9044 335.931 650.746 242.939 217.435 375.367 473.946 PRESSAVG: 48962000 -1.74915 24.5828 43.2149 24.5828 27.2155 4.1364 43.2149 4.1364 27.3503 GPRESSAVG: 48962000 -0.912431 25.1834 43.7956 25.4009 26.9736 3.01116 43.7368 3.50482 27.9953 TIMING: 48962000 CPU: 54996.6, 0.00846217/step Wall: 54996.6, 0.00846217/step, 2.43993 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48962000 1845.6536 10373.0280 6808.6474 90.4052 -67931.9504 -517.4513 0.0000 0.0000 21727.3496 -27604.3179 307.0876 -49331.6675 -27431.0751 309.3523 381.8265 413.2992 310671.2903 17.6055 18.0188 PRESSURE: 48962500 -265.99 181.219 306.306 181.219 -272.46 280.895 306.306 280.895 -292.168 GPRESSURE: 48962500 -285.347 244.056 277.686 133.748 -283.345 146.924 73.1888 377.945 -246.873 PRESSAVG: 48962500 -21.4042 23.1313 50.0364 23.1313 24.6714 -14.839 50.0364 -14.839 -14.8607 GPRESSAVG: 48962500 -22.7625 24.0608 47.0396 22.3269 25.7924 -16.3766 50.3474 -14.1946 -17.0945 TIMING: 48962500 CPU: 55000.8, 0.00839733/step Wall: 55000.8, 0.00839733/step, 2.42006 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48962500 1910.2499 10262.0065 6831.9404 90.9147 -67883.9002 -656.4332 0.0000 0.0000 21786.7475 -27658.4744 307.9271 -49445.2219 -27485.4415 307.9292 -276.8725 -271.8552 311827.1971 -3.8645 -4.6882 PRESSURE: 48963000 -373.929 166.326 -127.622 166.326 107.095 -49.1533 -127.622 -49.1533 202.901 GPRESSURE: 48963000 -192.154 154.54 -206.231 -24.8264 68.6488 87.6677 -290.303 -62.0988 198.903 PRESSAVG: 48963000 -19.7416 -31.2675 15.9954 -31.2675 41.0552 17.199 15.9954 17.199 -14.2734 GPRESSAVG: 48963000 -19.4797 -30.0117 16.5529 -30.3322 39.0485 16.6736 13.2658 17.5434 -12.5342 TIMING: 48963000 CPU: 55005, 0.00839671/step Wall: 55005, 0.00839671/step, 2.41872 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48963000 1873.8693 10302.5426 6850.1909 69.1274 -67751.5761 -611.0889 0.0000 0.0000 21970.2500 -27296.6847 310.5207 -49266.9347 -27126.3705 309.0851 -21.3110 25.1327 310337.8546 2.3467 2.3448 LDB: ============= START OF LOAD BALANCING ============== 55007.9 LDB: ============== END OF LOAD BALANCING =============== 55007.9 LDB: =============== DONE WITH MIGRATION ================ 55007.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55008.2 LDB: Largest compute 145 load 0.042919 is 14.3% of average load 0.299478 LDB: Average compute 0.010231 is 3.4% of average load 0.299478 LDB: TIME 55008.2 LOAD: AVG 0.299478 MAX 0.32671 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55008.2 LOAD: AVG 0.299478 MAX 0.32671 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55008.2 LOAD: AVG 0.299478 MAX 0.315436 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55008.2 LDB: =============== DONE WITH MIGRATION ================ 55008.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48963500 378.488 -169.171 -326.149 -169.171 62.188 306.833 -326.149 306.833 258.237 GPRESSURE: 48963500 310.653 -163.257 -324.719 106.234 140.198 90.1264 -119.348 300.498 302.677 PRESSAVG: 48963500 32.6625 0.574484 12.6755 0.574484 -33.9327 -37.4328 12.6755 -37.4328 -27.0634 GPRESSAVG: 48963500 32.3582 1.17972 11.0444 1.81107 -31.488 -38.7662 14.6746 -36.4107 -26.8946 TIMING: 48963500 CPU: 55009.3, 0.00844234/step Wall: 55009.3, 0.00844234/step, 2.43069 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48963500 1828.0744 10316.9868 6811.6292 84.6582 -68019.2773 -431.2723 0.0000 0.0000 22061.3205 -27347.8806 311.8078 -49409.2011 -27165.0386 310.1042 232.9709 251.1761 310020.8489 -9.4446 -8.6748 PRESSURE: 48964000 26.1364 208.77 -16.4907 208.77 -147.428 13.0569 -16.4907 13.0569 -122.655 GPRESSURE: 48964000 -117.578 -57.4855 53.1293 179.456 51.8624 -26.2265 -71.4208 191.541 -160.613 PRESSAVG: 48964000 4.33932 1.5536 -11.3549 1.5536 55.7577 132.05 -11.3549 132.05 -19.8991 GPRESSAVG: 48964000 5.43826 2.16106 -10.7085 1.72452 55.6027 129.826 -11.388 130.728 -19.061 TIMING: 48964000 CPU: 55013.4, 0.0083642/step Wall: 55013.4, 0.0083642/step, 2.40703 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48964000 1858.3986 10415.6782 6745.4849 72.4078 -67816.0090 -695.4199 0.0000 0.0000 22043.4314 -27376.0280 311.5550 -49419.4594 -27200.0854 309.6444 -81.3153 -75.4427 311469.0156 13.3993 13.9933 PRESSURE: 48964500 199.237 144.007 -68.2015 144.007 -190.033 26.1381 -68.2015 26.1381 156.66 GPRESSURE: 48964500 175.386 -65.8359 -40.4101 47.2271 -265.575 -147.006 -9.65667 230.159 323.601 PRESSAVG: 48964500 10.8079 25.2654 -12.9585 25.2654 0.0725968 69.0422 -12.9585 69.0422 7.99103 GPRESSAVG: 48964500 9.52515 26.1652 -10.6428 28.6309 0.912437 68.4916 -12.2174 70.5428 8.76328 TIMING: 48964500 CPU: 55017.6, 0.00840754/step Wall: 55017.6, 0.00840754/step, 2.41834 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48964500 1924.1492 10297.5945 6805.1887 80.8474 -67608.7268 -774.7353 0.0000 0.0000 21925.3457 -27350.3367 309.8860 -49275.6824 -27182.1259 309.0910 55.2879 77.8041 310411.9626 6.2905 6.4003 LDB: ============= START OF LOAD BALANCING ============== 55021.3 LDB: ============== END OF LOAD BALANCING =============== 55021.3 LDB: =============== DONE WITH MIGRATION ================ 55021.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55021.6 LDB: Largest compute 3195 load 0.041973 is 14.0% of average load 0.300592 LDB: Average compute 0.010248 is 3.4% of average load 0.300592 LDB: TIME 55021.6 LOAD: AVG 0.300592 MAX 0.329771 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55021.6 LOAD: AVG 0.300592 MAX 0.329771 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55021.6 LOAD: AVG 0.300592 MAX 0.317101 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55021.6 LDB: =============== DONE WITH MIGRATION ================ 55021.6 Info: useSync: 1 useProxySync: 0 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 660.747 310.584 -11.2568 310.584 400.213 -503.314 -11.2568 -503.314 252.164 GPRESSURE: 48965000 494.808 160.689 208.461 290.917 373.158 -483.808 -67.1291 -354.601 467.854 PRESSAVG: 48965000 -18.6316 24.2692 23.825 24.2692 16.5864 29.03 23.825 29.03 -15.3824 GPRESSAVG: 48965000 -20.7298 20.8317 24.6901 22.7772 17.2128 28.1908 22.1758 30.6777 -16.516 TIMING: 48965000 CPU: 55021.9, 0.00848932/step Wall: 55021.9, 0.00848931/step, 2.44068 hours remaining, 3881.890625 MB of memory 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 1818.3749 10267.7813 6803.6737 85.1517 -67497.4961 -660.5837 0.0000 0.0000 21919.5578 -27263.5404 309.8042 -49183.0982 -27095.9767 309.8808 437.7082 445.2733 310969.4023 -5.8092 -6.6776 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48965000 PRESSURE: 48965500 549.933 533.625 -9.14307 533.625 466.203 162.709 -9.14307 162.709 16.345 GPRESSURE: 48965500 576.696 412.097 16.2822 495.194 290.841 61.9158 66.1884 135.011 247.087 PRESSAVG: 48965500 14.8806 45.5111 15.0097 45.5111 -43.2062 5.11991 15.0097 5.11991 -15.2847 GPRESSAVG: 48965500 13.7223 46.1616 13.5223 43.3365 -41.7742 4.50641 16.1071 2.33975 -14.9775 TIMING: 48965500 CPU: 55026.1, 0.00841313/step Wall: 55026.1, 0.00841313/step, 2.41761 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48965500 1820.5627 10328.9182 6847.6538 92.4408 -67819.2241 -621.4690 0.0000 0.0000 22033.9003 -27317.2172 311.4203 -49351.1175 -27142.3863 310.4726 344.1603 371.5412 309067.9271 -14.5367 -14.3431 PRESSURE: 48966000 -379.967 13.6762 -111.584 13.6762 -102.331 -254.856 -111.584 -254.856 272.228 GPRESSURE: 48966000 -60.1229 -88.0303 -180.474 7.59804 -410.481 -220.993 -82.6059 -289.729 305.223 PRESSAVG: 48966000 59.2738 -8.24023 -16.6932 -8.24023 -20.8586 55.9605 -16.6932 55.9605 17.7656 GPRESSAVG: 48966000 60.9057 -10.5998 -16.8028 -6.91704 -20.9275 56.2392 -15.9072 54.8236 18.8676 TIMING: 48966000 CPU: 55030.3, 0.00847644/step Wall: 55030.3, 0.00847644/step, 2.43462 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48966000 1856.4498 10455.3791 6846.0090 87.5978 -67729.8145 -774.7658 0.0000 0.0000 21955.0646 -27304.0799 310.3060 -49259.1445 -27122.3611 310.1272 -70.0234 -55.1269 309875.8746 18.7269 19.6153 LDB: ============= START OF LOAD BALANCING ============== 55034.8 LDB: ============== END OF LOAD BALANCING =============== 55034.8 LDB: =============== DONE WITH MIGRATION ================ 55034.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55035.2 LDB: Largest compute 2961 load 0.043948 is 14.7% of average load 0.298612 LDB: Average compute 0.010232 is 3.4% of average load 0.298612 LDB: TIME 55035.2 LOAD: AVG 0.298612 MAX 0.33247 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55035.2 LOAD: AVG 0.298612 MAX 0.33247 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55035.2 LOAD: AVG 0.298612 MAX 0.31497 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55035.2 LDB: =============== DONE WITH MIGRATION ================ 55035.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48966500 365.974 -293.036 238.731 -293.036 -57.4716 61.1246 238.731 61.1246 7.40131 GPRESSURE: 48966500 385.97 -328.355 129.926 -269.1 41.355 -61.8439 149.989 -53.7238 -77.2151 PRESSAVG: 48966500 51.7407 0.955301 -9.90435 0.955301 -7.51737 -0.991357 -9.90435 -0.991357 -16.1446 GPRESSAVG: 48966500 53.5975 0.0113199 -9.40694 0.976323 -6.00556 0.392768 -9.90364 -1.5833 -16.5609 TIMING: 48966500 CPU: 55034.6, 0.0085124/step Wall: 55034.6, 0.0085124/step, 2.44377 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48966500 1894.4585 10425.4347 6862.1513 76.1440 -67757.5657 -587.2108 0.0000 0.0000 22060.5555 -27026.0325 311.7970 -49086.5881 -26860.5734 310.7243 105.3013 116.7032 310548.4137 9.3596 10.3437 PRESSURE: 48967000 190.584 140.038 -106.835 140.038 955.228 -148.964 -106.835 -148.964 -234.073 GPRESSURE: 48967000 168.666 98.75 -211.817 203.953 935.031 -142.627 18.6441 -93.2303 -201.784 PRESSAVG: 48967000 11.074 30.0424 -39.3282 30.0424 -30.0017 53.7879 -39.3282 53.7879 22.0392 GPRESSAVG: 48967000 11.3321 31.2887 -38.0809 29.6238 -29.8593 54.0892 -39.9251 56.7457 21.7417 TIMING: 48967000 CPU: 55038.8, 0.0084037/step Wall: 55038.8, 0.0084037/step, 2.4114 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48967000 1871.4361 10437.0269 6809.4729 73.1921 -67704.9110 -614.3637 0.0000 0.0000 22024.7166 -27103.4301 311.2905 -49128.1467 -26931.5020 312.2308 303.9129 300.6376 310472.3991 1.0372 1.0715 PRESSURE: 48967500 -289.592 -189.813 -37.7222 -189.813 -185.735 116.434 -37.7222 116.434 -494.919 GPRESSURE: 48967500 -256.08 -19.9406 -31.1114 -239.767 -178.153 -99.7614 -15.1004 -54.0802 -464.853 PRESSAVG: 48967500 68.0688 88.1585 -45.5145 88.1585 3.64112 -32.0708 -45.5145 -32.0708 2.16642 GPRESSAVG: 48967500 68.1625 88.7261 -47.1555 85.7262 0.651027 -31.7308 -44.1147 -30.8991 3.41422 TIMING: 48967500 CPU: 55043, 0.00840867/step Wall: 55043, 0.00840867/step, 2.41165 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48967500 1803.5608 10433.9429 6924.3882 74.2070 -67401.7071 -828.9986 0.0000 0.0000 21937.4916 -27057.1153 310.0577 -48994.6069 -26879.3525 311.9459 -323.4153 -299.6955 309397.9142 24.6255 24.0759 LDB: ============= START OF LOAD BALANCING ============== 55048.3 LDB: ============== END OF LOAD BALANCING =============== 55048.3 LDB: =============== DONE WITH MIGRATION ================ 55048.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55048.7 LDB: Largest compute 2942 load 0.043374 is 14.4% of average load 0.301368 LDB: Average compute 0.010290 is 3.4% of average load 0.301368 LDB: TIME 55048.7 LOAD: AVG 0.301368 MAX 0.331758 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55048.7 LOAD: AVG 0.301368 MAX 0.331758 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55048.7 LOAD: AVG 0.301368 MAX 0.31765 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55048.7 LDB: =============== DONE WITH MIGRATION ================ 55048.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48968000 -142.506 16.4508 271.814 16.4508 9.66302 81.031 271.814 81.031 625.281 GPRESSURE: 48968000 -142.019 65.9256 326.696 -104.018 137.126 -38.1191 117.873 1.38339 599.113 PRESSAVG: 48968000 101.313 32.9221 -16.2937 32.9221 -24.6338 34.4443 -16.2937 34.4443 7.47648 GPRESSAVG: 48968000 100.514 33.1449 -18.1811 31.9119 -24.6325 34.3486 -18.0492 33.3929 6.83508 TIMING: 48968000 CPU: 55047.2, 0.00847057/step Wall: 55047.2, 0.00847057/step, 2.42823 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48968000 1853.4796 10322.1084 6824.5009 93.1826 -67386.3906 -798.3380 0.0000 0.0000 21785.8668 -27305.5904 307.9146 -49091.4572 -27142.4555 310.7341 164.1460 198.0732 310231.4848 28.0518 27.5723 PRESSURE: 48968500 107.007 -90.5214 -17.4289 -90.5214 324.56 94.8136 -17.4289 94.8136 -288.635 GPRESSURE: 48968500 -26.841 -158.334 -60.0666 -160.868 342.188 -155.838 -91.3756 112.457 -118.632 PRESSAVG: 48968500 -44.4023 60.0218 -38.5563 60.0218 30.2548 -43.5161 -38.5563 -43.5161 -24.7972 GPRESSAVG: 48968500 -43.8254 58.3054 -36.9933 62.2219 29.8225 -42.5821 -39.1019 -41.9137 -23.8194 TIMING: 48968500 CPU: 55051.5, 0.0084922/step Wall: 55051.5, 0.0084922/step, 2.43325 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48968500 1873.1815 10487.3123 6810.5996 68.0108 -67258.1379 -915.0663 0.0000 0.0000 21782.8814 -27151.2186 307.8724 -48934.1000 -26982.5095 310.0514 47.6439 65.5720 310490.3954 -12.9816 -12.6074 PRESSURE: 48969000 123.332 225.503 111.407 225.503 -394.338 398.491 111.407 398.491 -666.787 GPRESSURE: 48969000 143.713 229.208 281.116 52.0901 -517.829 289.987 295.619 459.492 -581.627 PRESSAVG: 48969000 23.0027 26.6433 -18.1336 26.6433 -59.5526 14.4169 -18.1336 14.4169 -7.97712 GPRESSAVG: 48969000 20.8132 25.6358 -18.2129 25.1742 -58.1292 13.2163 -19.8413 14.7055 -7.93736 TIMING: 48969000 CPU: 55055.7, 0.00846533/step Wall: 55055.7, 0.00846533/step, 2.42438 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48969000 1875.3173 10504.0343 6869.2714 84.4882 -67394.6577 -625.2786 0.0000 0.0000 22091.9895 -26594.8356 312.2413 -48686.8251 -26420.6544 312.4621 -312.5978 -318.5810 312397.7946 -14.8424 -15.0844 PRESSURE: 48969500 -736.051 -304.848 -75.0638 -304.848 -51.6302 -94.1933 -75.0638 -94.1933 193.633 GPRESSURE: 48969500 -875.557 -374.922 183.124 -312.53 65.181 -185.857 35.6343 60.372 242.266 PRESSAVG: 48969500 22.6669 -18.0106 -46.2734 -18.0106 26.323 -3.2331 -46.2734 -3.2331 15.4996 GPRESSAVG: 48969500 23.9673 -16.257 -47.4966 -16.8514 26.6192 -0.921479 -45.9224 -3.25949 15.4971 TIMING: 48969500 CPU: 55059.9, 0.00847568/step Wall: 55059.9, 0.00847568/step, 2.42616 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48969500 1846.3326 10372.8619 6845.3627 73.3641 -67718.7879 -640.9966 0.0000 0.0000 22239.6879 -26982.1752 314.3288 -49221.8631 -26810.2788 312.9097 -198.0161 -189.3701 311001.6665 21.4965 22.0279 LDB: ============= START OF LOAD BALANCING ============== 55061.9 LDB: ============== END OF LOAD BALANCING =============== 55061.9 LDB: =============== DONE WITH MIGRATION ================ 55061.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55062.3 LDB: Largest compute 1392 load 0.043124 is 14.4% of average load 0.299686 LDB: Average compute 0.010261 is 3.4% of average load 0.299686 LDB: TIME 55062.3 LOAD: AVG 0.299686 MAX 0.331021 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55062.3 LOAD: AVG 0.299686 MAX 0.331021 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55062.3 LOAD: AVG 0.299686 MAX 0.315589 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55062.3 LDB: =============== DONE WITH MIGRATION ================ 55062.3 Info: useSync: 1 useProxySync: 0 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 -112.597 487.44 241.648 487.44 -248.461 84.4683 241.648 84.4683 62.9266 GPRESSURE: 48970000 -109.919 552.208 206.898 470.549 -154.465 -6.0843 242.53 -39.7349 -45.4147 PRESSAVG: 48970000 -18.5718 9.14338 47.6292 9.14338 31.6251 -26.0768 47.6292 -26.0768 15.7438 GPRESSAVG: 48970000 -18.169 10.2644 46.9969 9.12332 32.6334 -27.8279 49.6391 -26.7347 16.9021 TIMING: 48970000 CPU: 55064.2, 0.00851814/step Wall: 55064.2, 0.00851814/step, 2.43713 hours remaining, 3881.890625 MB of memory 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 1915.6301 10445.8911 6920.4168 83.8247 -67600.8983 -755.8432 0.0000 0.0000 21921.4714 -27069.5074 309.8312 -48990.9789 -26888.0893 312.3502 -99.3772 -103.2662 310426.7965 9.5990 10.4555 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48970000 PRESSURE: 48970500 -285.206 378.713 -9.46685 378.713 382.341 -14.6691 -9.46685 -14.6691 -357.755 GPRESSURE: 48970500 -379.046 545.954 130.083 495.622 268.344 97.0782 -2.35358 -54.2511 -143.818 PRESSAVG: 48970500 23.1873 64.3955 -13.7181 64.3955 43.6173 12.8771 -13.7181 12.8771 29.2542 GPRESSAVG: 48970500 24.7043 64.1486 -12.4242 63.7349 43.7126 12.0886 -12.8964 15.1558 29.9938 TIMING: 48970500 CPU: 55068.4, 0.00836952/step Wall: 55068.4, 0.00836952/step, 2.39345 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48970500 1925.2476 10365.3776 6867.5786 79.0918 -67674.0485 -723.6739 0.0000 0.0000 22002.2183 -27158.2084 310.9725 -49160.4267 -26997.0334 310.2209 -86.8736 -84.8403 310089.0445 32.0196 32.8036 PRESSURE: 48971000 -434.18 125.549 7.29043 125.549 321.611 41.096 7.29043 41.096 -309.497 GPRESSURE: 48971000 -392.891 -85.2743 -124.256 94.8375 338.548 203.911 -110.819 68.6651 -341.884 PRESSAVG: 48971000 51.989 18.6717 50.2126 18.6717 -2.79582 32.2061 50.2126 32.2061 33.3449 GPRESSAVG: 48971000 51.6976 17.7531 51.0296 19.2689 -2.01858 31.5805 50.1694 29.0502 34.748 TIMING: 48971000 CPU: 55072.6, 0.00844034/step Wall: 55072.6, 0.00844035/step, 2.41253 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48971000 1881.5475 10382.6304 6853.6036 71.4466 -67608.5280 -810.8984 0.0000 0.0000 21928.4530 -27301.7454 309.9299 -49230.1984 -27128.3386 310.0426 -140.6885 -132.0758 309488.7576 27.5127 28.1423 LDB: ============= START OF LOAD BALANCING ============== 55075.4 LDB: ============== END OF LOAD BALANCING =============== 55075.4 LDB: =============== DONE WITH MIGRATION ================ 55075.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55075.8 LDB: Largest compute 2865 load 0.042201 is 14.0% of average load 0.301791 LDB: Average compute 0.010307 is 3.4% of average load 0.301791 LDB: TIME 55075.8 LOAD: AVG 0.301791 MAX 0.329663 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55075.8 LOAD: AVG 0.301791 MAX 0.329663 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55075.8 LOAD: AVG 0.301791 MAX 0.318098 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55075.8 LDB: =============== DONE WITH MIGRATION ================ 55075.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48971500 -240.716 -79.8236 -158.975 -79.8236 -213.179 155.434 -158.975 155.434 -564.496 GPRESSURE: 48971500 -41.0595 -33.9525 -12.6039 83.6715 -294.995 249.786 -36.3507 81.4125 -630.615 PRESSAVG: 48971500 64.8859 -25.0432 33.7115 -25.0432 -54.5415 30.9306 33.7115 30.9306 4.30296 GPRESSAVG: 48971500 64.6345 -24.5312 34.0504 -25.7334 -54.0523 31.241 34.9933 30.7855 4.09601 TIMING: 48971500 CPU: 55076.8, 0.0084264/step Wall: 55076.8, 0.0084264/step, 2.40738 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48971500 1940.5556 10377.5327 6881.9977 97.9933 -67973.6750 -644.9003 0.0000 0.0000 22066.5936 -27253.9024 311.8823 -49320.4960 -27081.6158 310.5725 -339.4638 -322.2232 309911.0233 4.8824 4.8927 PRESSURE: 48972000 -191.422 146.025 39.5529 146.025 69.8389 80.1373 39.5529 80.1373 -419.583 GPRESSURE: 48972000 -211.043 33.2793 129.554 109.227 -48.4729 141.047 184.273 280.81 -216.359 PRESSAVG: 48972000 -1.71782 50.5402 40.0931 50.5402 32.1167 40.8105 40.0931 40.8105 -2.28097 GPRESSAVG: 48972000 0.0219253 51.6749 41.0501 53.6951 30.3217 40.6626 39.636 41.0763 -1.22048 TIMING: 48972000 CPU: 55081, 0.00838972/step Wall: 55081, 0.00838972/step, 2.39573 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48972000 1878.7463 10385.8527 6929.6943 87.3226 -67573.4779 -802.7950 0.0000 0.0000 21885.8935 -27208.7634 309.3284 -49094.6569 -27044.5541 310.4496 -180.3885 -158.6250 311368.2908 9.3726 9.7077 PRESSURE: 48972500 -49.247 138.997 353.201 138.997 50.5245 278.279 353.201 278.279 956.46 GPRESSURE: 48972500 84.1456 6.86774 317.204 410.077 61.5782 215.081 219.27 232.868 909.721 PRESSAVG: 48972500 51.7123 55.9542 71.9681 55.9542 -21.2164 36.9209 71.9681 36.9209 16.7091 GPRESSAVG: 48972500 52.4171 57.1673 72.9072 56.168 -20.2757 39.7017 73.0412 35.9704 16.8733 TIMING: 48972500 CPU: 55085.3, 0.00847946/step Wall: 55085.3, 0.00847947/step, 2.42018 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48972500 1814.8317 10243.0760 6877.8731 97.3564 -67615.2434 -782.8442 0.0000 0.0000 21930.6647 -27434.2858 309.9612 -49364.9504 -27255.8359 309.9861 319.2460 351.8148 310411.4313 15.7350 16.3382 LDB: ============= START OF LOAD BALANCING ============== 55088.9 LDB: ============== END OF LOAD BALANCING =============== 55088.9 LDB: =============== DONE WITH MIGRATION ================ 55088.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55089.3 LDB: Largest compute 1260 load 0.041691 is 13.8% of average load 0.301945 LDB: Average compute 0.010292 is 3.4% of average load 0.301945 LDB: TIME 55089.3 LOAD: AVG 0.301945 MAX 0.325973 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55089.3 LOAD: AVG 0.301945 MAX 0.325973 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55089.3 LOAD: AVG 0.301945 MAX 0.318426 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55089.3 LDB: =============== DONE WITH MIGRATION ================ 55089.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48973000 -1123.81 -208.753 385.606 -208.753 -761.608 -107.272 385.606 -107.272 -189.949 GPRESSURE: 48973000 -1032.85 -188.224 317.416 -116.616 -606.218 -159.196 349.896 -56.7277 -324.104 PRESSAVG: 48973000 -9.28192 67.728 31.3671 67.728 2.96761 39.5971 31.3671 39.5971 -4.98264 GPRESSAVG: 48973000 -9.29805 67.2431 32.2034 65.7575 1.88126 39.4598 28.3572 39.8489 -4.70718 TIMING: 48973000 CPU: 55089.5, 0.00850265/step Wall: 55089.5, 0.00850265/step, 2.42562 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48973000 1898.2001 10250.0643 6803.5719 79.4293 -67643.8226 -746.4219 0.0000 0.0000 21984.9194 -27374.0594 310.7280 -49358.9788 -27199.6060 309.6218 -691.7873 -654.3892 311567.5863 -3.7656 -4.0413 PRESSURE: 48973500 -294.802 118.455 169.746 118.455 -1007.5 -338.908 169.746 -338.908 -157.32 GPRESSURE: 48973500 -310.288 229.343 278.947 74.2323 -953.605 -289.06 107.258 -520.807 -98.1919 PRESSAVG: 48973500 -0.288268 14.8923 86.8139 14.8923 25.0458 -14.4751 86.8139 -14.4751 -0.554621 GPRESSAVG: 48973500 -1.54123 15.2791 85.7781 15.5809 25.3951 -13.7724 86.9466 -16.1839 -0.677355 TIMING: 48973500 CPU: 55093.7, 0.00845124/step Wall: 55093.7, 0.00845124/step, 2.40978 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48973500 1857.5484 10344.2972 6911.4429 95.4881 -67557.9899 -675.6667 0.0000 0.0000 21789.1733 -27235.7067 307.9614 -49024.8800 -27070.1196 309.2051 -486.5410 -454.0282 311624.8145 8.0676 7.7255 PRESSURE: 48974000 -160.873 -155.235 380.252 -155.235 969.333 -102.76 380.252 -102.76 139.927 GPRESSURE: 48974000 124.194 -85.5285 333.482 -45.4427 890.49 -150.003 275.931 -38.147 57.6023 PRESSAVG: 48974000 -85.9907 -4.80478 -8.98595 -4.80478 52.4789 26.4343 -8.98595 26.4343 -14.4366 GPRESSAVG: 48974000 -84.4032 -4.37504 -8.69136 -4.12515 51.0501 25.455 -7.75099 26.1117 -13.9524 TIMING: 48974000 CPU: 55097.9, 0.00842351/step Wall: 55097.9, 0.00842351/step, 2.4007 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48974000 1847.4171 10317.3899 6847.5895 80.8326 -67839.8553 -488.8796 0.0000 0.0000 21928.4966 -27307.0092 309.9305 -49235.5058 -27139.5748 310.3243 316.1293 357.4285 310113.1608 -15.9828 -15.7685 LDB: ============= START OF LOAD BALANCING ============== 55102.4 LDB: ============== END OF LOAD BALANCING =============== 55102.4 LDB: =============== DONE WITH MIGRATION ================ 55102.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55102.8 LDB: Largest compute 130 load 0.041904 is 13.9% of average load 0.301119 LDB: Average compute 0.010284 is 3.4% of average load 0.301119 LDB: TIME 55102.8 LOAD: AVG 0.301119 MAX 0.328913 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55102.8 LOAD: AVG 0.301119 MAX 0.328913 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55102.8 LOAD: AVG 0.301119 MAX 0.317169 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55102.8 LDB: =============== DONE WITH MIGRATION ================ 55102.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48974500 -535.75 351.924 20.4731 351.924 -329.313 -323.756 20.4731 -323.756 -101.753 GPRESSURE: 48974500 -406.191 210.323 97.4195 390.439 -442.624 -210.423 -110.562 21.4972 -44.5472 PRESSAVG: 48974500 8.4726 67.472 -5.75393 67.472 -18.5454 -15.9674 -5.75393 -15.9674 17.4036 GPRESSAVG: 48974500 6.20117 68.2197 -6.00384 66.3084 -17.5636 -15.1747 -4.10804 -15.0463 17.3227 TIMING: 48974500 CPU: 55102.1, 0.00840044/step Wall: 55102.1, 0.00840044/step, 2.39296 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48974500 1777.3531 10417.7840 6852.8251 88.2523 -67951.0536 -626.0444 0.0000 0.0000 22054.6019 -27386.2815 311.7129 -49440.8834 -27206.5242 309.7639 -322.2723 -297.7875 310826.8501 2.4436 1.9868 PRESSURE: 48975000 121.816 89.384 -125.221 89.384 58.7808 263.896 -125.221 263.896 410.285 GPRESSURE: 48975000 19.7017 26.1549 -18.7372 -74.536 156.427 171.556 -32.5672 361.834 474.404 PRESSAVG: 48975000 36.2932 57.8022 -29.7927 57.8022 8.41061 46.1826 -29.7927 46.1826 -21.0303 GPRESSAVG: 48975000 36.0861 56.4258 -29.6968 58.5011 7.81126 45.5843 -30.4431 45.56 -22.8619 TIMING: 48975000 CPU: 55106.4, 0.00840935/step Wall: 55106.4, 0.00840935/step, 2.39433 hours remaining, 3881.890625 MB of memory 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 1846.3073 10330.9798 6872.3852 91.4854 -67695.2275 -702.4497 0.0000 0.0000 21800.2774 -27456.2421 308.1183 -49256.5195 -27286.2443 309.2833 196.9604 216.8441 309714.5464 7.8912 7.0118 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48975000 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: 48975500 -308.478 209.325 -179.993 209.325 -258.293 -15.4869 -179.993 -15.4869 181.55 GPRESSURE: 48975500 -214.978 198.549 -258.644 178.108 -304.909 136.022 -86.9526 -182.437 219.776 PRESSAVG: 48975500 38.7846 68.8 -59.1983 68.8 -72.0267 -19.6092 -59.1983 -19.6092 23.8323 GPRESSAVG: 48975500 38.3382 68.6379 -59.8709 70.5599 -72.1417 -19.9203 -57.9573 -20.5257 23.8345 TIMING: 48975500 CPU: 55110.7, 0.00862132/step Wall: 55110.7, 0.00862132/step, 2.45349 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48975500 1881.8528 10277.6639 6902.7964 78.4129 -67993.3264 -526.7118 0.0000 0.0000 22046.7218 -27332.5906 311.6015 -49379.3124 -27170.9216 309.5606 -128.4072 -100.0366 310720.9509 -3.1366 -3.3230 LDB: ============= START OF LOAD BALANCING ============== 55116 LDB: ============== END OF LOAD BALANCING =============== 55116 LDB: =============== DONE WITH MIGRATION ================ 55116 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55116.4 LDB: Largest compute 1194 load 0.039437 is 13.1% of average load 0.300991 LDB: Average compute 0.010288 is 3.4% of average load 0.300991 LDB: TIME 55116.4 LOAD: AVG 0.300991 MAX 0.324713 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55116.4 LOAD: AVG 0.300991 MAX 0.324713 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55116.4 LOAD: AVG 0.300991 MAX 0.31728 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55116.4 LDB: =============== DONE WITH MIGRATION ================ 55116.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48976000 -512.231 182.894 -53.2828 182.894 -353.424 -42.5076 -53.2828 -42.5076 -395.33 GPRESSURE: 48976000 -576.065 81.3726 48.8217 252.448 -224.733 52.2245 -161.618 9.31341 -403.301 PRESSAVG: 48976000 34.8057 24.7176 -15.5507 24.7176 -38.2968 3.25018 -15.5507 3.25018 -1.12631 GPRESSAVG: 48976000 33.6569 25.5682 -16.2572 23.3039 -37.0859 1.90764 -15.4981 3.14523 0.158485 TIMING: 48976000 CPU: 55114.9, 0.00851401/step Wall: 55114.9, 0.00851401/step, 2.42176 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48976000 1927.3655 10412.7261 6878.1137 79.8316 -67631.1098 -786.0778 0.0000 0.0000 21773.4020 -27345.7487 307.7385 -49119.1506 -27176.0601 309.9061 -420.3285 -401.3661 311081.4260 -1.5391 -1.0902 PRESSURE: 48976500 -414.241 130.065 -105.296 130.065 -658.463 82.6714 -105.296 82.6714 -70.7641 GPRESSURE: 48976500 -243.81 151.072 -59.6364 -50.6159 -756.764 127.17 -9.27796 170.056 -160.001 PRESSAVG: 48976500 53.2158 0.64441 -40.3047 0.64441 -5.75833 27.2128 -40.3047 27.2128 -8.15406 GPRESSAVG: 48976500 53.0399 0.765987 -40.7706 -1.21888 -5.57215 29.006 -39.7382 25.6243 -7.73138 TIMING: 48976500 CPU: 55119.1, 0.00838059/step Wall: 55119.1, 0.00838059/step, 2.38265 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48976500 1874.1386 10309.7428 6846.0125 79.2979 -67689.8958 -771.7174 0.0000 0.0000 22069.7469 -27282.6745 311.9269 -49352.4214 -27115.9463 310.3682 -381.1561 -386.8583 311541.7569 13.1011 13.2454 PRESSURE: 48977000 146.157 202.861 143.468 202.861 431.223 -113.887 143.468 -113.887 120.285 GPRESSURE: 48977000 218.519 384.147 244.364 247.969 287.646 -204.594 82.6875 -287.331 278.737 PRESSAVG: 48977000 -11.2014 -40.22 22.1995 -40.22 -24.6807 -1.25195 22.1995 -1.25195 1.04495 GPRESSAVG: 48977000 -12.5192 -42.1317 22.0031 -36.5301 -24.3768 -1.65386 23.5277 -1.91164 3.1565 TIMING: 48977000 CPU: 55123.3, 0.00842187/step Wall: 55123.3, 0.00842187/step, 2.39322 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48977000 1887.2619 10363.0370 6847.7522 85.7755 -67827.1575 -567.6158 0.0000 0.0000 21957.0707 -27253.8759 310.3344 -49210.9466 -27082.8792 310.5362 232.5547 261.6340 311289.0718 -11.6124 -11.2465 PRESSURE: 48977500 -176.676 123.053 -5.45732 123.053 -134.85 160.868 -5.45732 160.868 -361.634 GPRESSURE: 48977500 -238.002 185.152 -14.1861 183.734 -40.9046 -100.243 -40.3619 288.973 -398.714 PRESSAVG: 48977500 21.9477 0.872916 -18.7262 0.872916 -62.3681 -70.9216 -18.7262 -70.9216 -6.68345 GPRESSAVG: 48977500 21.6576 2.10011 -19.1277 -3.12272 -61.9839 -71.8362 -17.4151 -71.6023 -5.9924 TIMING: 48977500 CPU: 55127.6, 0.00851514/step Wall: 55127.6, 0.00851514/step, 2.41854 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48977500 1834.2494 10352.5771 6847.2745 89.8087 -67882.9587 -772.0979 0.0000 0.0000 21989.8530 -27541.2938 310.7977 -49531.1469 -27373.8670 309.9326 -224.3866 -225.8734 310516.2405 -15.7013 -15.4396 LDB: ============= START OF LOAD BALANCING ============== 55129.5 LDB: ============== END OF LOAD BALANCING =============== 55129.5 LDB: =============== DONE WITH MIGRATION ================ 55129.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55129.9 LDB: Largest compute 145 load 0.042388 is 14.1% of average load 0.300110 LDB: Average compute 0.010266 is 3.4% of average load 0.300110 LDB: TIME 55129.9 LOAD: AVG 0.30011 MAX 0.326649 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55129.9 LOAD: AVG 0.30011 MAX 0.326649 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55129.9 LOAD: AVG 0.30011 MAX 0.316503 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55129.9 LDB: =============== DONE WITH MIGRATION ================ 55129.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48978000 -357.894 155.234 -172.221 155.234 -105.031 224.421 -172.221 224.421 -245.331 GPRESSURE: 48978000 -239.922 -69.8207 -196.075 164.51 -82.8154 274.344 -179.02 238.475 -308.287 PRESSAVG: 48978000 -28.4221 40.9037 -12.7102 40.9037 44.7367 -29.2678 -12.7102 -29.2678 -17.1163 GPRESSAVG: 48978000 -27.8158 41.7763 -11.8114 41.5243 45.6486 -28.1809 -14.3151 -29.5717 -16.9899 TIMING: 48978000 CPU: 55131.8, 0.00842693/step Wall: 55131.8, 0.00842693/step, 2.39231 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48978000 1879.1435 10408.0381 6795.6096 73.7738 -67767.9101 -626.1587 0.0000 0.0000 21861.4891 -27376.0147 308.9835 -49237.5038 -27214.3984 309.7609 -236.0855 -210.3414 311102.3999 -0.2672 0.2810 PRESSURE: 48978500 387.832 -424.737 -59.351 -424.737 296.818 213.211 -59.351 213.211 -359.21 GPRESSURE: 48978500 405.69 -378.391 -4.06425 -383.851 327.279 90.7962 19.1179 248.546 -304.503 PRESSAVG: 48978500 9.49313 -14.1447 31.0508 -14.1447 -25.4822 37.056 31.0508 37.056 -23.3836 GPRESSAVG: 48978500 10.3487 -13.5754 30.0581 -13.5582 -25.9734 38.1919 33.6517 36.0808 -23.7229 TIMING: 48978500 CPU: 55136, 0.00841288/step Wall: 55136, 0.00841288/step, 2.38715 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48978500 1857.7328 10295.2770 6851.3161 88.4879 -67694.9517 -610.7562 0.0000 0.0000 21905.3859 -27307.5082 309.6039 -49212.8941 -27132.4188 309.4639 108.4801 142.8219 311239.1181 -13.1242 -13.1159 PRESSURE: 48979000 -678.612 214.765 163.863 214.765 -26.0223 349.933 163.863 349.933 -452.082 GPRESSURE: 48979000 -725.672 302.856 180.225 -41.1445 45.0139 423.08 -13.7807 204.426 -440.581 PRESSAVG: 48979000 -48.8171 3.56462 58.4901 3.56462 -38.1823 0.749092 58.4901 0.749092 7.55117 GPRESSAVG: 48979000 -50.605 3.48176 58.5029 3.91696 -37.7603 -0.829255 57.5899 1.68551 7.19813 TIMING: 48979000 CPU: 55140.2, 0.00844137/step Wall: 55140.2, 0.00844137/step, 2.39407 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48979000 1885.6454 10317.3073 6781.0144 86.7260 -67588.9211 -785.2440 0.0000 0.0000 22041.3988 -27262.0733 311.5263 -49303.4720 -27091.9037 310.7314 -385.5721 -373.7463 311247.8699 -26.4827 -27.0557 LDB: ============= START OF LOAD BALANCING ============== 55143 LDB: ============== END OF LOAD BALANCING =============== 55143 LDB: =============== DONE WITH MIGRATION ================ 55143 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55143.4 LDB: Largest compute 2942 load 0.041329 is 13.7% of average load 0.300741 LDB: Average compute 0.010282 is 3.4% of average load 0.300741 LDB: TIME 55143.4 LOAD: AVG 0.300741 MAX 0.337737 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55143.4 LOAD: AVG 0.300741 MAX 0.337737 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55143.4 LOAD: AVG 0.300741 MAX 0.317126 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55143.4 LDB: =============== DONE WITH MIGRATION ================ 55143.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48979500 -472.669 -212.31 -177.018 -212.31 -564.987 85.5887 -177.018 85.5887 -517.068 GPRESSURE: 48979500 -365.934 -390.104 -118.19 -157.627 -526.684 277.326 -563.039 303.053 -526.504 PRESSAVG: 48979500 -14.1362 46.2242 68.4055 46.2242 12.0356 -8.39006 68.4055 -8.39006 -19.1986 GPRESSAVG: 48979500 -12.1316 43.6414 65.9794 47.8805 12.3263 -7.40042 66.1343 -6.10414 -18.8058 TIMING: 48979500 CPU: 55144.4, 0.00845633/step Wall: 55144.4, 0.00845633/step, 2.39713 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48979500 1908.1562 10215.8044 6807.5438 80.5695 -67522.5869 -680.7383 0.0000 0.0000 21973.1398 -27218.1114 310.5615 -49191.2512 -27046.0412 310.5185 -518.2412 -473.0409 311776.6471 -7.0997 -6.2037 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 -76.3176 151.255 9.16794 151.255 -341.146 -189.579 9.16794 -189.579 186.337 GPRESSURE: 48980000 -149.149 353.495 -33.668 190.794 -272.169 -260.06 -199.476 11.0074 205.932 PRESSAVG: 48980000 -13.2095 -14.0901 -37.3155 -14.0901 3.26491 20.1179 -37.3155 20.1179 -2.92827 GPRESSAVG: 48980000 -13.4774 -13.8557 -37.0543 -14.476 3.72139 20.763 -38.9189 18.781 -2.61879 TIMING: 48980000 CPU: 55148.7, 0.0084322/step Wall: 55148.7, 0.0084322/step, 2.38912 hours remaining, 3881.890625 MB of memory 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 1849.9765 10439.8303 6826.1120 83.0878 -67594.4873 -694.7537 0.0000 0.0000 22078.5674 -27011.6670 312.0516 -49090.2344 -26832.2554 311.2698 -77.0424 -71.7953 310403.9521 -4.2909 -4.1249 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48980000 PRESSURE: 48980500 -373.01 361.034 181.815 361.034 181.509 231.195 181.815 231.195 408.687 GPRESSURE: 48980500 -348.113 352.786 20.4862 192.432 148.814 56.5407 117.287 189.124 494.549 PRESSAVG: 48980500 -19.1081 -1.15669 -34.3048 -1.15669 50.8497 26.0625 -34.3048 26.0625 43.1534 GPRESSAVG: 48980500 -17.3143 1.00792 -34.1907 -3.3307 49.1647 25.1325 -35.9885 26.1949 42.8893 TIMING: 48980500 CPU: 55152.9, 0.00841351/step Wall: 55152.9, 0.00841351/step, 2.38266 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48980500 1840.7152 10309.7119 6813.6198 78.0858 -67448.4507 -745.4906 0.0000 0.0000 21892.5766 -27259.2321 309.4228 -49151.8087 -27087.9960 310.5592 72.3954 98.4163 309061.2437 24.9650 24.9132 LDB: ============= START OF LOAD BALANCING ============== 55156.5 LDB: ============== END OF LOAD BALANCING =============== 55156.5 LDB: =============== DONE WITH MIGRATION ================ 55156.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55156.9 LDB: Largest compute 2942 load 0.043689 is 14.6% of average load 0.299867 LDB: Average compute 0.010263 is 3.4% of average load 0.299867 LDB: TIME 55156.9 LOAD: AVG 0.299867 MAX 0.321815 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55156.9 LOAD: AVG 0.299867 MAX 0.321815 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55156.9 LOAD: AVG 0.299867 MAX 0.316225 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55156.9 LDB: =============== DONE WITH MIGRATION ================ 55156.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48981000 -280.395 388.733 -345.835 388.733 -34.4456 154.698 -345.835 154.698 220.309 GPRESSURE: 48981000 -276.834 365.361 -262.656 483.991 -28.9581 299.487 -291.314 -67.4504 212.111 PRESSAVG: 48981000 1.4335 13.0189 -30.6846 13.0189 40.0319 7.84223 -30.6846 7.84223 7.65893 GPRESSAVG: 48981000 -0.273406 9.8197 -32.9764 15.1962 43.1795 10.5214 -29.6445 8.12109 7.29163 TIMING: 48981000 CPU: 55157.1, 0.00847172/step Wall: 55157.1, 0.00847172/step, 2.39797 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48981000 1896.4953 10319.9632 6848.3620 73.6207 -67717.0136 -667.8066 0.0000 0.0000 21813.5470 -27432.8320 308.3059 -49246.3790 -27262.6835 310.7798 -31.5104 -31.2270 311018.6042 16.3748 16.7326 PRESSURE: 48981500 523.686 142.082 17.371 142.082 -240.617 -178.416 17.371 -178.416 -139.573 GPRESSURE: 48981500 481.632 113.403 28.4314 231.709 -327.826 -103.336 -88.5651 -308.734 68.404 PRESSAVG: 48981500 -50.9608 1.47396 32.3258 1.47396 23.3083 -10.3947 32.3258 -10.3947 -0.0472065 GPRESSAVG: 48981500 -51.2966 1.45769 32.1848 0.0203226 23.911 -11.1851 32.2627 -8.8224 1.47964 TIMING: 48981500 CPU: 55161.3, 0.00839368/step Wall: 55161.3, 0.00839368/step, 2.37471 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48981500 1869.3556 10305.1285 6855.6587 88.0039 -67983.3940 -462.2002 0.0000 0.0000 21802.3122 -27525.1353 308.1471 -49327.4475 -27356.3391 309.3938 47.8320 74.0702 312205.8919 -9.2332 -8.6353 PRESSURE: 48982000 -972.72 134.429 -0.152288 134.429 -57.2365 -416.474 -0.152288 -416.474 160.982 GPRESSURE: 48982000 -854.046 -9.38064 -148.761 330.026 -227.269 -331.719 21.3995 -158.637 256.408 PRESSAVG: 48982000 -31.3918 113.149 5.59757 113.149 -9.06703 17.3554 5.59757 17.3554 -21.4113 GPRESSAVG: 48982000 -30.3263 112.459 6.35614 112.36 -10.5777 16.5507 6.35121 14.2138 -22.168 TIMING: 48982000 CPU: 55165.5, 0.00836175/step Wall: 55165.5, 0.00836175/step, 2.36452 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48982000 1907.2793 10329.5175 6850.6635 80.3124 -67798.0844 -548.3707 0.0000 0.0000 21912.6630 -27266.0194 309.7067 -49178.6824 -27097.4868 310.1620 -289.6580 -274.9689 311495.2440 -20.6234 -21.0240 LDB: ============= START OF LOAD BALANCING ============== 55170 LDB: ============== END OF LOAD BALANCING =============== 55170 LDB: =============== DONE WITH MIGRATION ================ 55170 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55170.3 LDB: Largest compute 1378 load 0.043113 is 14.4% of average load 0.300178 LDB: Average compute 0.010234 is 3.4% of average load 0.300178 LDB: TIME 55170.3 LOAD: AVG 0.300178 MAX 0.321254 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55170.3 LOAD: AVG 0.300178 MAX 0.321254 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55170.3 LOAD: AVG 0.300178 MAX 0.316408 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55170.3 LDB: =============== DONE WITH MIGRATION ================ 55170.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48982500 36.9542 94.3979 147.304 94.3979 -380.225 -237.044 147.304 -237.044 -547.583 GPRESSURE: 48982500 -133.049 199.716 219.287 90.4537 -415.991 -269.401 70.9409 -174.218 -279.334 PRESSAVG: 48982500 11.0883 38.3123 -95.4084 38.3123 -77.687 -47.5468 -95.4084 -47.5468 13.2063 GPRESSAVG: 48982500 8.99877 37.9372 -94.6164 38.3902 -76.8417 -47.0723 -96.885 -48.9297 12.4427 TIMING: 48982500 CPU: 55169.7, 0.00842811/step Wall: 55169.7, 0.0084281/step, 2.38211 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48982500 1860.4674 10430.2564 6817.6763 89.8802 -67687.9321 -656.6925 0.0000 0.0000 21950.2965 -27196.0479 310.2386 -49146.3443 -27029.4704 311.4422 -296.9513 -276.1250 310887.5527 -17.7975 -18.4667 PRESSURE: 48983000 -14.6278 488.773 -147.611 488.773 -297.159 462.143 -147.611 462.143 357.643 GPRESSURE: 48983000 121.121 190.3 -45.0846 286.463 -385.393 245.266 49.0883 471.231 376.097 PRESSAVG: 48983000 -29.5648 23.6221 -50.4219 23.6221 -61.7401 49.2221 -50.4219 49.2221 -8.60656 GPRESSAVG: 48983000 -29.0913 22.8444 -50.8118 22.6399 -62.9289 49.7731 -48.2543 49.617 -7.55584 TIMING: 48983000 CPU: 55173.9, 0.00839167/step Wall: 55173.9, 0.00839167/step, 2.37065 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48983000 1851.3451 10438.4738 6788.0792 84.0255 -67690.3881 -707.3720 0.0000 0.0000 21972.7845 -27263.0520 310.5565 -49235.8365 -27096.7197 310.4046 15.2853 37.2746 311541.9264 -33.3038 -33.1920 PRESSURE: 48983500 -25.1433 -413.831 58.5616 -413.831 150.387 -259.212 58.5616 -259.212 23.2227 GPRESSURE: 48983500 54.2714 -323.817 -187.506 -273.594 155.162 -165.418 95.4783 -317.319 45.3351 PRESSAVG: 48983500 43.8968 71.8225 -48.6475 71.8225 -21.0902 -79.9888 -48.6475 -79.9888 8.66786 GPRESSAVG: 48983500 45.0122 70.8137 -50.4465 72.3593 -22.8125 -79.3911 -49.4584 -82.0109 8.38798 TIMING: 48983500 CPU: 55178.1, 0.0083776/step Wall: 55178.1, 0.0083776/step, 2.36551 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48983500 1828.1089 10377.9126 6799.2668 90.9004 -67837.9730 -659.1754 0.0000 0.0000 21896.1424 -27504.8173 309.4732 -49400.9597 -27334.3778 309.3953 49.4889 84.9227 310730.0032 10.4915 10.1959 LDB: ============= START OF LOAD BALANCING ============== 55183.4 LDB: ============== END OF LOAD BALANCING =============== 55183.4 LDB: =============== DONE WITH MIGRATION ================ 55183.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55183.8 LDB: Largest compute 140 load 0.040319 is 13.4% of average load 0.300386 LDB: Average compute 0.010267 is 3.4% of average load 0.300386 LDB: TIME 55183.8 LOAD: AVG 0.300386 MAX 0.328113 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55183.8 LOAD: AVG 0.300386 MAX 0.328113 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55183.8 LOAD: AVG 0.300386 MAX 0.31644 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55183.8 LDB: =============== DONE WITH MIGRATION ================ 55183.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48984000 -476.969 -171.856 -5.55319 -171.856 -376.225 94.8989 -5.55319 94.8989 -210.454 GPRESSURE: 48984000 -387.905 -78.7138 -31.5075 -230.735 -410.962 98.5704 -134.932 122.788 -258.411 PRESSAVG: 48984000 71.3327 -33.8114 36.8786 -33.8114 -6.46894 -37.9191 36.8786 -37.9191 19.3758 GPRESSAVG: 48984000 72.435 -31.2091 39.0522 -34.1944 -7.95884 -40.5736 34.5817 -36.435 18.3128 TIMING: 48984000 CPU: 55182.3, 0.0084482/step Wall: 55182.3, 0.0084482/step, 2.38427 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48984000 1836.6445 10270.4406 6840.1030 71.5586 -67589.6632 -833.1476 0.0000 0.0000 21925.2124 -27478.8517 309.8841 -49404.0641 -27304.8745 309.1489 -354.5493 -352.4263 311564.1028 28.0798 27.5963 PRESSURE: 48984500 330.537 471.382 4.5556 471.382 254.319 531.563 4.5556 531.563 -58.1343 GPRESSURE: 48984500 377.382 206.122 -42.1664 483.279 200.594 425.701 -130.981 531.441 32.9867 PRESSAVG: 48984500 -26.9219 -10.3214 9.62276 -10.3214 4.78425 -55.7686 9.62276 -55.7686 22.3754 GPRESSAVG: 48984500 -26.7491 -10.7443 10.8835 -9.37605 3.30685 -55.0959 9.23651 -56.6002 22.438 TIMING: 48984500 CPU: 55186.5, 0.00838002/step Wall: 55186.5, 0.00838001/step, 2.36386 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48984500 1829.3987 10173.9982 6850.1922 82.2949 -67915.3675 -448.9238 0.0000 0.0000 22134.5355 -27293.8719 312.8426 -49428.4073 -27119.3560 309.3655 175.5741 203.6543 311271.8490 0.0793 -0.3348 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 -520.658 37.8799 214.824 37.8799 -539.108 19.5093 214.824 19.5093 244.221 GPRESSURE: 48985000 -500.637 59.6285 269.093 142.282 -460.527 -86.8143 91.6463 -9.89556 230.807 PRESSAVG: 48985000 -57.8875 -19.6381 -11.6301 -19.6381 38.1094 -27.3589 -11.6301 -27.3589 -48.9803 GPRESSAVG: 48985000 -57.8642 -21.6918 -11.6382 -20.1047 38.747 -26.365 -10.1196 -29.3479 -49.0624 TIMING: 48985000 CPU: 55190.7, 0.0084445/step Wall: 55190.7, 0.0084445/step, 2.38088 hours remaining, 3881.890625 MB of memory 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 1909.9763 10390.2251 6858.6340 87.7077 -67775.8919 -598.1845 0.0000 0.0000 21943.5845 -27183.9489 310.1438 -49127.5333 -27000.5660 312.0084 -271.8484 -243.4523 312195.8910 -22.9195 -22.7266 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48985000 PRESSURE: 48985500 313.023 -180.598 47.5287 -180.598 442.754 -9.09415 47.5287 -9.09415 232.041 GPRESSURE: 48985500 361.175 -155.193 -22.7395 -236.978 381.798 -214.091 -45.9512 -46.5183 304.528 PRESSAVG: 48985500 18.7605 8.5834 -26.5231 8.5834 -39.8422 26.7115 -26.5231 26.7115 16.4324 GPRESSAVG: 48985500 17.936 9.35216 -26.2395 8.30723 -40.2421 26.4809 -26.1999 26.4368 18.6184 TIMING: 48985500 CPU: 55194.9, 0.00841222/step Wall: 55194.9, 0.00841222/step, 2.37061 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48985500 1892.7753 10385.4352 6831.2635 83.6318 -68176.8118 -306.5357 0.0000 0.0000 21893.2476 -27396.9942 309.4323 -49290.2418 -27228.8890 310.2455 329.2726 349.1668 310530.1990 -1.5498 -1.2292 LDB: ============= START OF LOAD BALANCING ============== 55196.9 LDB: ============== END OF LOAD BALANCING =============== 55196.9 LDB: =============== DONE WITH MIGRATION ================ 55196.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55197.2 LDB: Largest compute 140 load 0.043103 is 14.4% of average load 0.299367 LDB: Average compute 0.010240 is 3.4% of average load 0.299367 LDB: TIME 55197.2 LOAD: AVG 0.299367 MAX 0.324416 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55197.2 LOAD: AVG 0.299367 MAX 0.324416 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55197.2 LOAD: AVG 0.299367 MAX 0.315113 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55197.2 LDB: =============== DONE WITH MIGRATION ================ 55197.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48986000 64.2398 341.492 20.3035 341.492 -577.049 31.3744 20.3035 31.3744 2.45289 GPRESSURE: 48986000 208.075 423.995 16.9097 64.1983 -495.693 43.9269 -12.5055 32.5673 -191.108 PRESSAVG: 48986000 -23.8924 14.5474 -61.7132 14.5474 -16.9475 3.08407 -61.7132 3.08407 -11.5986 GPRESSAVG: 48986000 -24.1179 15.9504 -62.7737 15.7652 -16.9742 3.04877 -61.2693 3.33183 -11.2267 TIMING: 48986000 CPU: 55199.1, 0.00840099/step Wall: 55199.1, 0.00840099/step, 2.36628 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48986000 1852.4006 10390.6608 6801.2541 89.6270 -67769.7994 -636.2698 0.0000 0.0000 21787.7283 -27484.3985 307.9410 -49272.1267 -27306.9816 310.0670 -170.1186 -159.5756 311161.8617 -17.4795 -17.4396 PRESSURE: 48986500 -725.715 -204.67 98.3032 -204.67 37.2587 268.73 98.3032 268.73 -104.581 GPRESSURE: 48986500 -587.268 -239.386 143.456 -254.133 -150.321 56.6793 100.78 260.464 -21.2759 PRESSAVG: 48986500 -7.46599 69.4271 30.9836 69.4271 30.819 -27.8111 30.9836 -27.8111 8.34519 GPRESSAVG: 48986500 -7.04691 68.4127 31.795 69.7362 29.8434 -28.7216 28.7773 -28.1133 7.22391 TIMING: 48986500 CPU: 55203.4, 0.00845234/step Wall: 55203.4, 0.00845234/step, 2.37957 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48986500 1883.8786 10517.6169 6822.5917 86.5245 -67817.3771 -695.2754 0.0000 0.0000 22028.1307 -27173.9102 311.3387 -49202.0409 -26999.6113 311.5479 -264.3459 -252.9551 310921.6712 10.5661 10.0068 PRESSURE: 48987000 17.8466 59.7589 -16.8459 59.7589 10.6371 -155.641 -16.8459 -155.641 -383.352 GPRESSURE: 48987000 -36.8782 -10.0556 -63.7383 54.927 -21.1036 -114.782 10.9568 -60.4598 -294.676 PRESSAVG: 48987000 -1.00821 19.1633 41.9756 19.1633 5.31169 -49.0563 41.9756 -49.0563 14.7999 GPRESSAVG: 48987000 -0.640855 19.118 43.0939 18.2268 6.89195 -46.785 42.9283 -47.8338 16.2281 TIMING: 48987000 CPU: 55207.5, 0.00838982/step Wall: 55207.5, 0.00838982/step, 2.3608 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48987000 1865.7338 10427.9359 6865.0564 87.4365 -67878.0865 -612.3830 0.0000 0.0000 21837.9678 -27406.3390 308.6510 -49244.3068 -27240.2568 310.5273 -118.2896 -117.5527 310967.3434 6.3678 7.4931 LDB: ============= START OF LOAD BALANCING ============== 55210.4 LDB: ============== END OF LOAD BALANCING =============== 55210.4 LDB: =============== DONE WITH MIGRATION ================ 55210.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55210.7 LDB: Largest compute 1378 load 0.042064 is 14.0% of average load 0.300481 LDB: Average compute 0.010250 is 3.4% of average load 0.300481 LDB: TIME 55210.7 LOAD: AVG 0.300481 MAX 0.3199 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55210.7 LOAD: AVG 0.300481 MAX 0.3199 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55210.7 LOAD: AVG 0.300481 MAX 0.31673 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55210.7 LDB: =============== DONE WITH MIGRATION ================ 55210.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48987500 60.6326 -58.1216 87.7671 -58.1216 339.139 281.908 87.7671 281.908 -229.714 GPRESSURE: 48987500 152.688 -409.145 49.4632 -53.6087 328.421 188.553 -45.4312 379.439 -296.941 PRESSAVG: 48987500 39.1975 45.9946 -42.5291 45.9946 7.36475 31.3155 -42.5291 31.3155 -4.06103 GPRESSAVG: 48987500 38.6116 46.7809 -42.7328 45.5352 5.59959 31.0665 -43.5398 31.3717 -4.6386 TIMING: 48987500 CPU: 55211.8, 0.00843697/step Wall: 55211.8, 0.00843697/step, 2.3729 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48987500 1847.9239 10379.5523 6790.5624 74.5309 -67795.4794 -552.6157 0.0000 0.0000 21941.3095 -27314.2160 310.1116 -49255.5256 -27133.8644 310.2533 56.6860 61.3892 311103.3137 14.1671 13.1909 PRESSURE: 48988000 -103.592 34.0507 -162.532 34.0507 -514.461 66.3003 -162.532 66.3003 -313.382 GPRESSURE: 48988000 -39.5189 -71.8067 88.3463 -106.785 -541.299 -142.489 -2.37073 135.42 -234.578 PRESSAVG: 48988000 28.1152 -0.6424 -29.5932 -0.6424 50.4618 -26.5155 -29.5932 -26.5155 -23.4623 GPRESSAVG: 48988000 26.9241 -2.7306 -32.2083 0.0499262 50.0692 -26.6897 -27.9538 -27.8611 -22.9564 TIMING: 48988000 CPU: 55216, 0.0084327/step Wall: 55216, 0.0084327/step, 2.37053 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48988000 1840.6748 10283.1128 6832.0070 85.6288 -67663.7734 -769.9030 0.0000 0.0000 21876.1611 -27516.0919 309.1908 -49392.2531 -27340.0613 309.5950 -310.4784 -271.7988 311612.6385 18.3716 18.0123 PRESSURE: 48988500 321.363 -148.313 -37.8854 -148.313 -122.397 -87.5736 -37.8854 -87.5736 513.944 GPRESSURE: 48988500 148.177 -111.11 181.769 -232.727 69.5061 -251.548 -55.4934 -144.865 591.259 PRESSAVG: 48988500 13.2883 -11.2009 16.5611 -11.2009 -24.5615 28.8243 16.5611 28.8243 -11.4525 GPRESSAVG: 48988500 13.6733 -10.7192 17.5308 -10.9695 -23.8298 29.163 16.2584 28.3136 -12.0721 TIMING: 48988500 CPU: 55220.2, 0.00840377/step Wall: 55220.2, 0.00840377/step, 2.36123 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48988500 1839.8147 10414.7687 6867.1074 88.5448 -68112.4166 -423.4443 0.0000 0.0000 22075.3353 -27250.2901 312.0059 -49325.6254 -27091.5324 309.2317 237.6368 269.6473 310812.8014 -7.5752 -7.4095 LDB: ============= START OF LOAD BALANCING ============== 55223.8 LDB: ============== END OF LOAD BALANCING =============== 55223.8 LDB: =============== DONE WITH MIGRATION ================ 55223.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55224.2 LDB: Largest compute 89 load 0.045716 is 15.3% of average load 0.298796 LDB: Average compute 0.010218 is 3.4% of average load 0.298796 LDB: TIME 55224.2 LOAD: AVG 0.298796 MAX 0.324147 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55224.2 LOAD: AVG 0.298796 MAX 0.324147 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55224.2 LOAD: AVG 0.298796 MAX 0.314914 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55224.2 LDB: =============== DONE WITH MIGRATION ================ 55224.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48989000 327.608 9.03607 65.6936 9.03607 -463.436 160.366 65.6936 160.366 -733.98 GPRESSURE: 48989000 307.193 147.187 74.1412 -35.618 -338.654 194.196 47.0416 -128.814 -823.507 PRESSAVG: 48989000 13.4689 -23.2591 -27.0715 -23.2591 5.96099 -16.62 -27.0715 -16.62 -46.1827 GPRESSAVG: 48989000 10.6643 -23.3474 -26.6604 -24.4919 5.31722 -18.5063 -30.5889 -16.275 -45.6206 TIMING: 48989000 CPU: 55224.4, 0.00845445/step Wall: 55224.4, 0.00845445/step, 2.37429 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48989000 1925.9422 10312.9952 6884.8160 76.3544 -67562.2876 -683.7851 0.0000 0.0000 21919.0188 -27126.9461 309.7966 -49045.9649 -26965.7819 310.5856 -289.9362 -284.9891 313156.3952 -8.9176 -9.8797 PRESSURE: 48989500 122.84 235.947 -60.8669 235.947 -14.376 -239.893 -60.8669 -239.893 381.742 GPRESSURE: 48989500 44.0997 161.272 -216.826 382.305 -4.11031 -170.317 -11.4327 -228.036 471.06 PRESSAVG: 48989500 47.7551 1.15851 -45.4362 1.15851 -66.0079 -22.21 -45.4362 -22.21 13.4917 GPRESSAVG: 48989500 50.7201 0.95519 -47.4337 1.03197 -67.0726 -23.083 -40.3629 -21.0104 12.5365 TIMING: 48989500 CPU: 55228.6, 0.0083662/step Wall: 55228.6, 0.0083662/step, 2.34835 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48989500 1853.5952 10436.2477 6867.7608 93.0171 -67712.8073 -573.4523 0.0000 0.0000 21999.5015 -27036.1372 310.9341 -49035.6387 -26871.6531 311.2271 163.4019 170.3499 311498.4643 -1.5870 -1.2720 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 355.579 -64.0215 163.943 -64.0215 -398.561 33.6656 163.943 33.6656 177.899 GPRESSURE: 48990000 399.168 7.75532 210.292 -178.271 -338.307 -8.38441 110.213 -69.4852 154.572 PRESSAVG: 48990000 62.5075 -20.5501 10.6809 -20.5501 -67.9796 12.3323 10.6809 12.3323 -26.3899 GPRESSAVG: 48990000 61.0366 -22.1951 13.8107 -17.7946 -67.7568 12.494 8.59235 11.7318 -26.0496 TIMING: 48990000 CPU: 55232.8, 0.00847807/step Wall: 55232.8, 0.00847807/step, 2.37857 hours remaining, 3881.890625 MB of memory 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 1898.3782 10305.5497 6845.5224 73.8230 -67690.0578 -490.7154 0.0000 0.0000 21936.6466 -27120.8533 310.0457 -49057.4999 -26948.2008 311.3760 44.9721 71.8113 311197.7223 -10.6207 -10.9233 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48990000 LDB: ============= START OF LOAD BALANCING ============== 55237.3 LDB: ============== END OF LOAD BALANCING =============== 55237.3 LDB: =============== DONE WITH MIGRATION ================ 55237.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55237.7 LDB: Largest compute 89 load 0.041903 is 14.0% of average load 0.299138 LDB: Average compute 0.010204 is 3.4% of average load 0.299138 LDB: TIME 55237.7 LOAD: AVG 0.299138 MAX 0.324917 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55237.7 LOAD: AVG 0.299138 MAX 0.324917 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55237.7 LOAD: AVG 0.299138 MAX 0.315521 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55237.7 LDB: =============== DONE WITH MIGRATION ================ 55237.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48990500 201.233 197.232 -108.474 197.232 -116.677 -242.425 -108.474 -242.425 -429.202 GPRESSURE: 48990500 158.784 59.8121 18.3785 321.539 -172.204 -130.58 -61.4344 -291.064 -273.507 PRESSAVG: 48990500 29.6762 -50.6029 -64.9339 -50.6029 12.2496 -40.4582 -64.9339 -40.4582 3.73401 GPRESSAVG: 48990500 29.5428 -49.7697 -66.5278 -50.9446 11.9075 -37.4841 -63.7001 -38.9629 4.49404 TIMING: 48990500 CPU: 55237.1, 0.00847359/step Wall: 55237.1, 0.00847359/step, 2.37614 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48990500 1873.9855 10566.3231 6816.3216 76.8960 -67556.8534 -778.5736 0.0000 0.0000 21916.2075 -27085.6934 309.7568 -49001.9009 -26913.4754 312.1090 -114.8818 -95.6423 312336.3274 15.2200 15.3148 PRESSURE: 48991000 -118.439 -169.134 24.0906 -169.134 -196.527 -85.1897 24.0906 -85.1897 31.5347 GPRESSURE: 48991000 42.5946 -77.2582 86.3424 -68.7465 -285.422 -107.907 88.8356 -142.036 87.7027 PRESSAVG: 48991000 -37.1412 8.46929 109.454 8.46929 -14.56 -14.5064 109.454 -14.5064 -28.81 GPRESSAVG: 48991000 -36.6088 7.76021 110.886 10.0782 -13.3362 -15.7681 108.187 -13.4618 -29.3681 TIMING: 48991000 CPU: 55241.3, 0.00839362/step Wall: 55241.3, 0.00839362/step, 2.35255 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48991000 1842.5847 10271.4998 6816.3656 85.2729 -67756.0867 -730.7942 0.0000 0.0000 22027.0056 -27444.1523 311.3228 -49471.1579 -27270.8810 311.2768 -94.4770 -51.7083 310603.8378 -26.8371 -26.4377 PRESSURE: 48991500 -280.598 111.239 -78.2048 111.239 -213.925 6.41958 -78.2048 6.41958 -172.188 GPRESSURE: 48991500 -252.197 254.054 -116.732 107.702 -196.662 -12.5113 -179.966 180.72 -147.344 PRESSAVG: 48991500 3.31212 -20.922 5.28613 -20.922 -28.8555 -15.3899 5.28613 -15.3899 -4.935 GPRESSAVG: 48991500 2.05887 -19.7723 5.54666 -22.9486 -29.7933 -13.6263 5.47545 -18.3011 -4.14812 TIMING: 48991500 CPU: 55245.5, 0.00838302/step Wall: 55245.5, 0.00838302/step, 2.34841 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48991500 1879.9818 10340.9386 6761.4926 96.6272 -68018.5186 -320.9862 0.0000 0.0000 21801.0579 -27459.4067 308.1293 -49260.4646 -27294.3950 310.4053 -222.2372 -198.7347 310547.8203 -10.1595 -10.6275 LDB: ============= START OF LOAD BALANCING ============== 55250.8 LDB: ============== END OF LOAD BALANCING =============== 55250.8 LDB: =============== DONE WITH MIGRATION ================ 55250.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55251.1 LDB: Largest compute 1378 load 0.041803 is 14.0% of average load 0.299565 LDB: Average compute 0.010245 is 3.4% of average load 0.299565 LDB: TIME 55251.1 LOAD: AVG 0.299565 MAX 0.324294 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55251.1 LOAD: AVG 0.299565 MAX 0.324294 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55251.1 LOAD: AVG 0.299565 MAX 0.315877 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55251.1 LDB: =============== DONE WITH MIGRATION ================ 55251.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48992000 484.379 -154.364 -28.4249 -154.364 -246.682 -117.697 -28.4249 -117.697 239.863 GPRESSURE: 48992000 409.284 -40.2873 38.9814 -271.268 -251.411 -229.365 151.161 -189.476 349.539 PRESSAVG: 48992000 41.7094 -74.3929 26.3191 -74.3929 -19.7068 36.3645 26.3191 36.3645 -11.3461 GPRESSAVG: 48992000 41.6938 -75.6392 26.8668 -74.9369 -19.2338 37.8835 25.9076 34.4463 -10.1342 TIMING: 48992000 CPU: 55249.7, 0.00840464/step Wall: 55249.7, 0.00840464/step, 2.3533 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48992000 1846.2707 10468.0070 6861.5714 84.9552 -68071.3290 -447.8331 0.0000 0.0000 21881.7816 -27376.5762 309.2703 -49258.3578 -27205.4841 309.9026 159.1867 169.1371 310454.0462 3.5521 4.1086 PRESSURE: 48992500 -259.668 1.85346 -59.3852 1.85346 -614.124 125.428 -59.3852 125.428 34.5529 GPRESSURE: 48992500 -249.986 -44.8846 -11.3834 -0.88157 -596.987 149.701 16.0327 248.064 -2.95977 PRESSAVG: 48992500 33.9744 -49.9851 42.9949 -49.9851 -6.47177 7.55354 42.9949 7.55354 15.0128 GPRESSAVG: 48992500 34.0356 -51.3568 42.3184 -50.4138 -6.56732 5.92124 40.9092 8.24097 15.2478 TIMING: 48992500 CPU: 55253.9, 0.00842939/step Wall: 55253.9, 0.00842939/step, 2.35906 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48992500 1887.2629 10374.9672 6790.6729 75.7141 -67713.0540 -675.4581 0.0000 0.0000 21857.6063 -27402.2886 308.9286 -49259.8949 -27232.9341 311.1297 -279.7462 -283.3108 311663.8713 14.1718 14.2387 PRESSURE: 48993000 -540.313 75.0054 -95.9639 75.0054 -276.098 96.6423 -95.9639 96.6423 -9.51015 GPRESSURE: 48993000 -404.812 116.914 -193.151 -0.39745 -285.468 112.857 -22.7883 100.083 -53.5717 PRESSAVG: 48993000 18.8145 -22.9524 50.3601 -22.9524 25.765 56.2492 50.3601 56.2492 -6.86697 GPRESSAVG: 48993000 18.9465 -22.9218 49.6435 -21.7605 25.6957 56.9622 49.5751 54.0806 -6.85879 TIMING: 48993000 CPU: 55258.1, 0.00839355/step Wall: 55258.1, 0.00839355/step, 2.34786 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48993000 1864.0364 10426.8513 6791.9315 76.6025 -67533.9027 -740.7472 0.0000 0.0000 21765.6352 -27349.5929 307.6287 -49115.2282 -27170.8104 311.0590 -275.3072 -247.9506 311483.2045 12.5708 12.5945 PRESSURE: 48993500 -278.528 282.461 84.9291 282.461 -576.947 -42.2256 84.9291 -42.2256 230.213 GPRESSURE: 48993500 -181.434 391.21 62.6001 221.273 -419.393 21.0028 -21.3731 -48.1818 28.2366 PRESSAVG: 48993500 26.9948 -35.5781 6.45294 -35.5781 -6.87809 15.7283 6.45294 15.7283 19.2864 GPRESSAVG: 48993500 26.8134 -34.859 4.67391 -34.7997 -5.79322 15.6736 6.86687 14.7042 17.5623 TIMING: 48993500 CPU: 55262.3, 0.00843326/step Wall: 55262.3, 0.00843326/step, 2.3578 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48993500 1884.3113 10442.5743 6853.3785 82.4715 -67696.4965 -617.9738 0.0000 0.0000 21934.0911 -27117.6436 310.0096 -49051.7347 -26948.1391 311.1621 -208.4207 -190.8633 311610.6205 13.1344 12.8608 LDB: ============= START OF LOAD BALANCING ============== 55264.3 LDB: ============== END OF LOAD BALANCING =============== 55264.3 LDB: =============== DONE WITH MIGRATION ================ 55264.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55264.6 LDB: Largest compute 1194 load 0.043986 is 14.7% of average load 0.298816 LDB: Average compute 0.010247 is 3.4% of average load 0.298816 LDB: TIME 55264.6 LOAD: AVG 0.298816 MAX 0.324277 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55264.6 LOAD: AVG 0.298816 MAX 0.324277 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55264.6 LOAD: AVG 0.298816 MAX 0.314764 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55264.6 LDB: =============== DONE WITH MIGRATION ================ 55264.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48994000 -14.2027 -559.192 49.1304 -559.192 -573.671 45.9802 49.1304 45.9802 -878.167 GPRESSURE: 48994000 -44.5376 -320.881 132.706 -388.415 -706.403 -44.3839 239.163 -48.4084 -683.663 PRESSAVG: 48994000 71.7458 -19.2389 38.5454 -19.2389 -27.4049 22.2591 38.5454 22.2591 23.4448 GPRESSAVG: 48994000 70.98 -19.9315 39.3 -19.991 -29.1423 22.9894 38.4268 20.4152 25.0915 TIMING: 48994000 CPU: 55266.5, 0.00849158/step Wall: 55266.5, 0.00849158/step, 2.37293 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48994000 1914.2328 10413.4043 6752.0005 77.2341 -67809.7392 -747.8597 0.0000 0.0000 21982.1436 -27418.5834 310.6888 -49400.7270 -27239.7784 311.3167 -488.6804 -478.2013 312249.7707 22.5952 22.3097 PRESSURE: 48994500 -36.2281 48.819 -200.468 48.819 463.827 -27.7235 -200.468 -27.7235 326.452 GPRESSURE: 48994500 -36.0084 27.0534 -196.728 34.2534 685.255 -137.356 -307.624 -148.847 172.904 PRESSAVG: 48994500 -22.0234 -34.7677 -25.0701 -34.7677 -7.74298 -18.8138 -25.0701 -18.8138 -0.597834 GPRESSAVG: 48994500 -20.5296 -33.7949 -23.7241 -36.9092 -7.57 -21.3688 -24.8381 -20.993 -1.39055 TIMING: 48994500 CPU: 55270.8, 0.00849193/step Wall: 55270.8, 0.00849193/step, 2.37184 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48994500 1870.5322 10359.0123 6837.0275 90.3261 -68040.8639 -442.6471 0.0000 0.0000 22065.7886 -27260.8241 311.8710 -49326.6128 -27084.0420 309.9810 251.3504 274.0500 310664.6190 -10.1214 -9.8301 PRESSURE: 48995000 -479.648 -30.8506 42.2898 -30.8506 158.577 219.162 42.2898 219.162 -192.373 GPRESSURE: 48995000 -338.959 40.5678 69.3623 -78.2527 174.153 227.81 -34.0374 328.608 -234.592 PRESSAVG: 48995000 62.1292 -30.0319 20.3201 -30.0319 -3.46793 16.7212 20.3201 16.7212 5.78945 GPRESSAVG: 48995000 61.174 -30.5108 19.345 -29.5464 -2.91151 16.4559 19.5026 19.4026 5.68445 TIMING: 48995000 CPU: 55275, 0.00848307/step Wall: 55275, 0.00848307/step, 2.36819 hours remaining, 3881.890625 MB of memory 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 1909.3872 10337.6652 6846.8959 77.7258 -67922.7411 -610.8669 0.0000 0.0000 21861.0584 -27500.8755 308.9774 -49361.9339 -27329.8337 309.4303 -171.1480 -133.1326 311932.7097 21.4836 21.3157 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48995000 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 LDB: ============= START OF LOAD BALANCING ============== 55277.9 LDB: ============== END OF LOAD BALANCING =============== 55277.9 LDB: =============== DONE WITH MIGRATION ================ 55277.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55278.2 LDB: Largest compute 2942 load 0.040692 is 13.6% of average load 0.300113 LDB: Average compute 0.010295 is 3.4% of average load 0.300113 LDB: TIME 55278.2 LOAD: AVG 0.300113 MAX 0.322125 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55278.2 LOAD: AVG 0.300113 MAX 0.322125 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55278.2 LOAD: AVG 0.300113 MAX 0.316383 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55278.2 LDB: =============== DONE WITH MIGRATION ================ 55278.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48995500 -394.186 44.2056 126.358 44.2056 -465.859 115.016 126.358 115.016 -1067.49 GPRESSURE: 48995500 -414.874 -146.907 184.202 40.5685 -448.456 61.9804 303.342 -14.8262 -984.585 PRESSAVG: 48995500 46.6221 -2.53807 15.8184 -2.53807 -22.6962 -14.1022 15.8184 -14.1022 -9.87542 GPRESSAVG: 48995500 48.4209 -2.27606 15.1402 -2.75218 -23.3351 -13.8626 16.377 -16.4991 -8.50877 TIMING: 48995500 CPU: 55279.3, 0.00857834/step Wall: 55279.3, 0.00857834/step, 2.39359 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48995500 1912.1159 10378.2839 6815.8290 93.1778 -67713.8600 -769.2035 0.0000 0.0000 21813.9255 -27469.7314 308.3112 -49283.6569 -27297.8856 310.1032 -642.5124 -615.9715 313167.3650 4.6835 5.5256 PRESSURE: 48996000 116.664 -234.91 95.9132 -234.91 -495.939 -353.712 95.9132 -353.712 548.425 GPRESSURE: 48996000 103.882 -126.527 18.1667 -253.524 -437.728 -334.331 144.505 -265.709 555.918 PRESSAVG: 48996000 35.3945 -8.41407 -19.0602 -8.41407 -61.8059 -24.291 -19.0602 -24.291 -12.5848 GPRESSAVG: 48996000 33.2101 -7.64591 -19.1273 -8.49548 -58.3471 -22.9834 -18.9445 -25.5843 -13.2035 TIMING: 48996000 CPU: 55283.6, 0.0085588/step Wall: 55283.6, 0.0085588/step, 2.38695 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48996000 1868.7187 10457.3971 6780.4518 78.9235 -67760.0991 -770.3844 0.0000 0.0000 22000.5544 -27344.4380 310.9490 -49344.9924 -27168.7710 309.0988 56.3835 74.0240 310798.2929 -12.9987 -12.7802 PRESSURE: 48996500 282.845 -48.1331 -241.061 -48.1331 415.376 258.427 -241.061 258.427 97.3257 GPRESSURE: 48996500 79.9486 -112.83 -227.821 -190.465 494.617 210.901 -376.343 173.958 231.863 PRESSAVG: 48996500 2.22989 24.8918 -18.3772 24.8918 -54.4931 -54.2628 -18.3772 -54.2628 20.7021 GPRESSAVG: 48996500 3.36465 23.9893 -18.496 20.6595 -55.889 -53.7002 -18.3687 -50.4968 20.5073 TIMING: 48996500 CPU: 55287.8, 0.00843438/step Wall: 55287.8, 0.00843438/step, 2.35108 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48996500 1869.4403 10438.5146 6795.0257 83.3946 -68189.3868 -293.7993 0.0000 0.0000 21934.0420 -27362.7688 310.0089 -49296.8108 -27189.5708 311.2061 265.1823 268.8094 311763.6656 -10.5204 -10.6724 LDB: ============= START OF LOAD BALANCING ============== 55291.5 LDB: ============== END OF LOAD BALANCING =============== 55291.5 LDB: =============== DONE WITH MIGRATION ================ 55291.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55291.8 LDB: Largest compute 1194 load 0.042269 is 14.1% of average load 0.300168 LDB: Average compute 0.010239 is 3.4% of average load 0.300168 LDB: TIME 55291.8 LOAD: AVG 0.300168 MAX 0.330298 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55291.8 LOAD: AVG 0.300168 MAX 0.330298 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55291.8 LOAD: AVG 0.300168 MAX 0.316503 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55291.8 LDB: =============== DONE WITH MIGRATION ================ 55291.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48997000 -111.385 179.824 60.4767 179.824 80.863 -6.28448 60.4767 -6.28448 -315.107 GPRESSURE: 48997000 -44.2241 263.945 -18.6043 110.291 -5.55909 -46.7623 -86.0485 30.6963 -366.439 PRESSAVG: 48997000 11.1103 -35.952 -67.2816 -35.952 -14.4936 -16.2589 -67.2816 -16.2589 18.8991 GPRESSAVG: 48997000 12.1284 -35.6312 -68.9296 -35.9464 -14.2314 -15.1814 -65.6872 -16.6881 17.5193 TIMING: 48997000 CPU: 55292, 0.00842309/step Wall: 55292, 0.00842309/step, 2.34677 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48997000 1875.2352 10369.8147 6793.5323 85.0113 -67799.2677 -616.1429 0.0000 0.0000 22123.0975 -27168.7195 312.6810 -49291.8170 -26993.2821 311.1086 -115.2099 -138.7407 311181.5023 5.1719 5.1388 PRESSURE: 48997500 -555.659 -322.717 -489.926 -322.717 -173.46 94.7505 -489.926 94.7505 -542.585 GPRESSURE: 48997500 -541.849 -64.4113 -449.162 -388.695 -154.498 3.62922 -561.399 3.26788 -558.178 PRESSAVG: 48997500 3.45575 41.7574 -14.565 41.7574 -21.3928 -57.1192 -14.565 -57.1192 17.7529 GPRESSAVG: 48997500 4.78686 42.5228 -13.7692 41.3324 -21.3523 -58.7905 -12.6469 -57.2506 17.6211 TIMING: 48997500 CPU: 55296.2, 0.00840727/step Wall: 55296.2, 0.00840727/step, 2.34119 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48997500 1816.8787 10368.7709 6846.2499 87.6762 -67716.3237 -730.8203 0.0000 0.0000 22036.3703 -27291.1981 311.4552 -49327.5683 -27121.7504 311.4476 -423.9014 -418.1749 312674.1817 -0.0614 0.3519 PRESSURE: 48998000 187.788 177.942 214.162 177.942 617.597 -462.765 214.162 -462.765 -171.342 GPRESSURE: 48998000 309.948 118.311 155.299 106.488 597.464 -300.583 254.621 -415.879 -113.591 PRESSAVG: 48998000 -40.8902 -29.6275 -19.0852 -29.6275 6.54156 -63.2219 -19.0852 -63.2219 -3.42297 GPRESSAVG: 48998000 -39.8346 -30.0147 -19.9601 -28.8723 4.80495 -61.7873 -19.5872 -62.7244 -2.71921 TIMING: 48998000 CPU: 55300.4, 0.00838139/step Wall: 55300.4, 0.00838139/step, 2.33282 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48998000 1851.6423 10298.4890 6812.0624 96.8236 -67997.9258 -526.8972 0.0000 0.0000 21853.0614 -27612.7442 308.8643 -49465.8056 -27446.3595 308.8103 211.3477 264.6069 311128.9165 -12.5905 -12.5830 LDB: ============= START OF LOAD BALANCING ============== 55304.9 LDB: ============== END OF LOAD BALANCING =============== 55304.9 LDB: =============== DONE WITH MIGRATION ================ 55304.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55305.2 LDB: Largest compute 2942 load 0.041747 is 14.0% of average load 0.299174 LDB: Average compute 0.010210 is 3.4% of average load 0.299174 LDB: TIME 55305.2 LOAD: AVG 0.299174 MAX 0.32233 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55305.2 LOAD: AVG 0.299174 MAX 0.32233 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55305.2 LOAD: AVG 0.299174 MAX 0.315493 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55305.2 LDB: =============== DONE WITH MIGRATION ================ 55305.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48998500 -291.452 -150.969 -125.6 -150.969 -233.025 245.545 -125.6 245.545 -196.112 GPRESSURE: 48998500 -231.541 112.995 53.2488 -147.232 -142.618 245.707 -74.5622 129.833 -322.814 PRESSAVG: 48998500 -98.9201 10.8496 6.42612 10.8496 63.2042 -24.9279 6.42612 -24.9279 19.228 GPRESSAVG: 48998500 -99.5496 9.76065 6.5116 9.80678 63.25 -24.842 8.29809 -24.9226 18.2069 TIMING: 48998500 CPU: 55304.6, 0.00841812/step Wall: 55304.6, 0.00841812/step, 2.34188 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48998500 1884.2072 10248.1895 6839.6081 92.9924 -67793.6299 -511.9101 0.0000 0.0000 21928.5956 -27311.9471 309.9319 -49240.5428 -27148.7034 309.0722 -240.1963 -232.3243 312300.8026 -5.4960 -6.0309 PRESSURE: 48999000 71.3386 286.207 131.24 286.207 -204.225 22.1627 131.24 22.1627 -58.9264 GPRESSURE: 48999000 62.944 174.331 215.734 85.246 -150.848 70.6229 181.244 23.709 -89.305 PRESSAVG: 48999000 26.5914 18.5106 45.1714 18.5106 -56.6959 -48.5496 45.1714 -48.5496 -2.47297 GPRESSAVG: 48999000 28.3575 17.5287 46.478 16.8845 -57.359 -48.3499 46.5338 -46.8191 -3.10363 TIMING: 48999000 CPU: 55308.9, 0.00847588/step Wall: 55308.9, 0.00847588/step, 2.35677 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48999000 1882.0866 10251.9626 6777.7875 93.3698 -67453.1881 -719.5150 0.0000 0.0000 21906.4518 -27261.0448 309.6190 -49167.4966 -27090.0224 309.4062 -63.9376 -59.0696 311559.4885 -10.8592 -10.7017 PRESSURE: 48999500 475.372 -131.972 161.23 -131.972 -45.019 -287.515 161.23 -287.515 338.778 GPRESSURE: 48999500 324.254 13.2824 244.173 -169.161 110.817 -155.651 -12.9995 -307.256 392.747 PRESSAVG: 48999500 9.17416 -29.7252 -15.1533 -29.7252 -19.7289 6.78521 -15.1533 6.78521 0.048647 GPRESSAVG: 48999500 9.054 -30.1903 -12.5105 -30.554 -21.5079 6.16638 -16.1913 6.05444 -0.205281 TIMING: 48999500 CPU: 55313.1, 0.00838487/step Wall: 55313.1, 0.00838487/step, 2.33029 hours remaining, 3881.890625 MB of memory in use. ENERGY: 48999500 1864.1776 10245.3444 6803.2834 95.0261 -67582.9014 -620.2956 0.0000 0.0000 21971.3186 -27224.0467 310.5358 -49195.3654 -27057.2262 310.4064 256.3771 275.9392 311982.2107 -3.5020 -4.2197 LDB: ============= START OF LOAD BALANCING ============== 55318.4 LDB: ============== END OF LOAD BALANCING =============== 55318.4 LDB: =============== DONE WITH MIGRATION ================ 55318.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55318.7 LDB: Largest compute 2942 load 0.044780 is 14.8% of average load 0.301593 LDB: Average compute 0.010263 is 3.4% of average load 0.301593 LDB: TIME 55318.7 LOAD: AVG 0.301593 MAX 0.328373 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55318.7 LOAD: AVG 0.301593 MAX 0.328373 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55318.7 LOAD: AVG 0.301593 MAX 0.318116 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55318.7 LDB: =============== DONE WITH MIGRATION ================ 55318.7 Info: useSync: 1 useProxySync: 0 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 315.261 489.174 -43.9489 489.174 279.836 312.093 -43.9489 312.093 236.519 GPRESSURE: 49000000 489.668 354.873 83.928 415.301 275.364 314.876 145.005 480.78 98.1739 PRESSAVG: 49000000 0.461097 -49.7064 11.7771 -49.7064 35.1566 14.0638 11.7771 14.0638 21.7128 GPRESSAVG: 49000000 1.46452 -47.8246 10.6638 -48.9989 34.8026 15.6646 13.7738 15.8521 20.6321 TIMING: 49000000 CPU: 55317.3, 0.00843749/step Wall: 55317.3, 0.00843749/step, 2.34375 hours remaining, 3881.890625 MB of memory 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 1865.2640 10266.6748 6811.2416 80.8429 -67570.2235 -632.7030 0.0000 0.0000 21959.9660 -27218.9372 310.3753 -49178.9032 -27048.5066 311.2466 277.2054 287.7352 311395.4117 19.1102 18.9664 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000000 PRESSURE: 49000500 147.299 -451.679 -16.9695 -451.679 583.547 -101.208 -16.9695 -101.208 83.6588 GPRESSURE: 49000500 287.066 -517.944 -206.527 -381.958 506.925 -19.4335 -57.3852 -174.981 92.9323 PRESSAVG: 49000500 5.58522 -37.7996 10.1177 -37.7996 -19.5811 -64.9751 10.1177 -64.9751 36.4306 GPRESSAVG: 49000500 5.12624 -36.7434 10.1827 -35.6035 -20.5076 -64.4421 8.03236 -67.5834 36.4189 TIMING: 49000500 CPU: 55321.5, 0.0084368/step Wall: 55321.5, 0.0084368/step, 2.34238 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49000500 1894.0851 10413.1601 6826.7960 77.4071 -67856.0344 -519.9291 0.0000 0.0000 21925.9312 -27238.5840 309.8943 -49164.5153 -27073.4250 310.3438 271.5017 295.6412 311593.7840 7.4782 7.0125 PRESSURE: 49001000 41.6476 30.3128 -68.4895 30.3128 -350.738 77.5605 -68.4895 77.5605 404.755 GPRESSURE: 49001000 127.234 163.556 7.08865 -7.70983 -201.58 226.213 -30.9025 25.9278 287.094 PRESSAVG: 49001000 -22.7515 -37.7503 32.5512 -37.7503 47.3326 -4.38341 32.5512 -4.38341 12.3378 GPRESSAVG: 49001000 -20.0088 -35.9819 31.1213 -37.9531 47.5975 -6.45995 32.1359 -5.15928 11.8215 TIMING: 49001000 CPU: 55325.7, 0.00843291/step Wall: 55325.7, 0.00843291/step, 2.34013 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49001000 1880.3448 10331.0988 6875.5320 67.1441 -67980.6685 -448.8621 0.0000 0.0000 22027.0372 -27248.3737 311.3233 -49275.4109 -27075.6773 310.6480 31.8879 70.9160 311430.8675 12.3063 13.1367 PRESSURE: 49001500 528.841 120.831 262.299 120.831 -97.553 -327.913 262.299 -327.913 -60.6061 GPRESSURE: 49001500 520.541 303.969 320.885 -21.8466 -80.7077 -190.065 235.446 -316.703 -38.2425 PRESSAVG: 49001500 -6.99723 -58.9709 43.3855 -58.9709 14.0251 -17.6248 43.3855 -17.6248 -10.9244 GPRESSAVG: 49001500 -7.25669 -58.5944 43.5144 -61.9144 14.2939 -17.4293 42.2883 -15.795 -10.22 TIMING: 49001500 CPU: 55329.9, 0.00841042/step Wall: 55329.9, 0.00841042/step, 2.33272 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49001500 1856.9913 10297.8680 6828.1490 86.2890 -67893.6853 -543.9995 0.0000 0.0000 22032.0036 -27336.3840 311.3935 -49368.3876 -27151.7422 310.2745 123.5608 133.8637 311196.1562 -1.2989 -1.0609 LDB: ============= START OF LOAD BALANCING ============== 55331.9 LDB: ============== END OF LOAD BALANCING =============== 55331.9 LDB: =============== DONE WITH MIGRATION ================ 55331.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55332.2 LDB: Largest compute 2961 load 0.043593 is 14.5% of average load 0.300344 LDB: Average compute 0.010245 is 3.4% of average load 0.300344 LDB: TIME 55332.2 LOAD: AVG 0.300344 MAX 0.324993 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55332.2 LOAD: AVG 0.300344 MAX 0.324993 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55332.2 LOAD: AVG 0.300344 MAX 0.316717 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55332.2 LDB: =============== DONE WITH MIGRATION ================ 55332.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49002000 -435.156 -261.195 94.4215 -261.195 -679.11 -734.099 94.4215 -734.099 -208.845 GPRESSURE: 49002000 -347.238 -411.732 188.363 -284.34 -637.397 -605.963 145.433 -612.543 -250.44 PRESSAVG: 49002000 -8.31219 -11.5085 51.3325 -11.5085 30.5233 -14.1271 51.3325 -14.1271 -8.16798 GPRESSAVG: 49002000 -8.2485 -11.8335 50.6099 -8.26442 29.4273 -13.1279 51.7959 -13.6564 -9.64722 TIMING: 49002000 CPU: 55334.2, 0.00848842/step Wall: 55334.2, 0.00848842/step, 2.35318 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49002000 1858.7908 10298.5288 6809.5156 68.7795 -67463.9061 -828.7769 0.0000 0.0000 21922.1255 -27334.9428 309.8405 -49257.0683 -27155.4824 310.0740 -441.0371 -411.6916 312409.5445 4.6810 3.8439 PRESSURE: 49002500 -88.047 475.626 -74.024 475.626 -154.69 -246.016 -74.024 -246.016 1019.2 GPRESSURE: 49002500 -36.7265 498.473 -126.986 444.199 -110.301 -20.422 -1.97798 -361.422 1014 PRESSAVG: 49002500 -53.6018 -11.4799 5.70106 -11.4799 13.5521 1.66229 5.70106 1.66229 6.85599 GPRESSAVG: 49002500 -52.7074 -11.2882 6.32979 -11.3937 14.5993 0.394607 5.09549 3.24353 5.59415 TIMING: 49002500 CPU: 55338.4, 0.00846104/step Wall: 55338.4, 0.00846104/step, 2.34441 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49002500 1903.7331 10418.6297 6821.0623 80.2245 -67841.5630 -643.7905 0.0000 0.0000 21909.0496 -27352.6544 309.6557 -49261.7040 -27187.6628 310.3530 258.8200 288.9913 310764.9062 -11.0646 -10.8380 PRESSURE: 49003000 -876.488 -171.807 156.257 -171.807 -491.839 -209.023 156.257 -209.023 -387.955 GPRESSURE: 49003000 -879.936 -106.092 71.6925 -260.477 -472.769 -223.32 196.213 -171.484 -300.893 PRESSAVG: 49003000 -73.2658 -15.4398 -54.2919 -15.4398 27.1679 -4.55201 -54.2919 -4.55201 -16.1869 GPRESSAVG: 49003000 -70.6868 -15.4157 -54.5626 -16.3175 29.2785 -4.51075 -55.188 -4.37127 -17.2988 TIMING: 49003000 CPU: 55342.6, 0.00841375/step Wall: 55342.6, 0.00841375/step, 2.33014 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49003000 1858.3098 10462.3007 6816.2110 89.5480 -67899.5893 -724.1097 0.0000 0.0000 21885.1478 -27512.1817 309.3178 -49397.3295 -27343.4237 309.6580 -585.4271 -551.1993 312265.9113 -20.7616 -19.5690 LDB: ============= START OF LOAD BALANCING ============== 55345.4 LDB: ============== END OF LOAD BALANCING =============== 55345.4 LDB: =============== DONE WITH MIGRATION ================ 55345.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55345.8 LDB: Largest compute 130 load 0.041945 is 14.0% of average load 0.300217 LDB: Average compute 0.010259 is 3.4% of average load 0.300217 LDB: TIME 55345.8 LOAD: AVG 0.300217 MAX 0.33066 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55345.8 LOAD: AVG 0.300217 MAX 0.33066 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55345.8 LOAD: AVG 0.300217 MAX 0.316148 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55345.8 LDB: =============== DONE WITH MIGRATION ================ 55345.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49003500 4.50201 -0.138506 -55.3641 -0.138506 -56.7723 330.814 -55.3641 330.814 -173.178 GPRESSURE: 49003500 -150.414 -65.4149 159.894 64.382 -70.1958 445.031 -79.6646 471.526 24.5078 PRESSAVG: 49003500 23.4856 -34.2303 33.2709 -34.2303 3.43153 -57.8831 33.2709 -57.8831 16.5395 GPRESSAVG: 49003500 23.8361 -35.8984 34.3075 -33.2975 3.68461 -56.822 34.1506 -59.8194 16.4737 TIMING: 49003500 CPU: 55346.8, 0.00847966/step Wall: 55346.8, 0.00847966/step, 2.34722 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49003500 1895.8430 10333.8502 6848.7426 77.9009 -67878.0425 -532.8413 0.0000 0.0000 21969.2837 -27285.2634 310.5070 -49254.5471 -27103.9792 309.8357 -75.1496 -65.3674 312260.0187 14.4856 14.6648 PRESSURE: 49004000 484.68 80.8691 -226.877 80.8691 -14.9462 -323.13 -226.877 -323.13 197.381 GPRESSURE: 49004000 658.39 32.0274 -132.461 38.458 -102.19 -220.581 -43.2146 -316.348 218.071 PRESSAVG: 49004000 41.24 -26.5423 -2.32061 -26.5423 30.5097 55.6347 -2.32061 55.6347 7.47348 GPRESSAVG: 49004000 41.7825 -24.2993 -2.65662 -27.5151 30.0773 54.4549 -2.37444 56.3467 6.42877 TIMING: 49004000 CPU: 55351, 0.00837524/step Wall: 55351, 0.00837524/step, 2.31715 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49004000 1911.3701 10371.7908 6890.5243 89.1138 -67847.7853 -571.8434 0.0000 0.0000 21769.9166 -27386.9133 307.6892 -49156.8298 -27216.3883 309.6807 222.3718 258.0904 312848.0932 26.4077 26.0962 PRESSURE: 49004500 -96.2527 -290.986 -177.326 -290.986 -64.7609 -81.4517 -177.326 -81.4517 -616.85 GPRESSURE: 49004500 -286.578 -219.114 -540.286 -218.3 54.447 3.15702 -110.283 -79.07 -506.487 PRESSAVG: 49004500 50.5437 9.52755 -19.19 9.52755 -56.4855 3.81075 -19.19 3.81075 -24.3859 GPRESSAVG: 49004500 50.8621 10.6645 -19.9033 8.99054 -54.8034 3.99509 -20.6036 4.57403 -25.2998 TIMING: 49004500 CPU: 55355.2, 0.00833566/step Wall: 55355.2, 0.00833566/step, 2.30504 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49004500 1912.0619 10559.0421 6778.0044 80.1975 -67680.3448 -567.4388 0.0000 0.0000 21874.1718 -27044.3059 309.1627 -48918.4777 -26873.5830 310.6927 -259.2879 -246.2060 312806.7317 -10.1092 -9.7470 LDB: ============= START OF LOAD BALANCING ============== 55358.8 LDB: ============== END OF LOAD BALANCING =============== 55358.8 LDB: =============== DONE WITH MIGRATION ================ 55358.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55359.2 LDB: Largest compute 3238 load 0.041580 is 13.8% of average load 0.300549 LDB: Average compute 0.010225 is 3.4% of average load 0.300549 LDB: TIME 55359.2 LOAD: AVG 0.300549 MAX 0.318181 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55359.2 LOAD: AVG 0.300549 MAX 0.318181 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55359.2 LOAD: AVG 0.300549 MAX 0.316563 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55359.2 LDB: =============== DONE WITH MIGRATION ================ 55359.2 Info: useSync: 1 useProxySync: 0 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 425.94 -236.957 192.276 -236.957 -458.574 -182.91 192.276 -182.91 278.978 GPRESSURE: 49005000 406.218 -276.509 188.385 -32.7631 -434.66 -322.759 115.415 -280.317 274.009 PRESSAVG: 49005000 -5.67066 13.2441 -32.8912 13.2441 34.9119 -15.5073 -32.8912 -15.5073 4.88533 GPRESSAVG: 49005000 -5.98943 10.1851 -34.3816 15.3432 36.4425 -13.5899 -32.3687 -16.7852 5.06331 TIMING: 49005000 CPU: 55359.4, 0.0083817/step Wall: 55359.4, 0.0083817/step, 2.31661 hours remaining, 3881.890625 MB of memory 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 1879.8663 10339.6867 6800.5352 81.0726 -67882.6979 -590.4256 0.0000 0.0000 21953.9671 -27417.9954 310.2905 -49371.9626 -27250.0827 310.6656 82.1149 81.8555 311434.6988 11.3755 11.8388 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49005000 PRESSURE: 49005500 -266.525 -146.776 93.9786 -146.776 -536.485 201.652 93.9786 201.652 83.527 GPRESSURE: 49005500 -42.5584 1.89484 59.6752 -199.852 -680.304 323.92 103.938 115.06 41.7058 PRESSAVG: 49005500 77.2876 60.0455 -15.1337 60.0455 -102.765 -12.9242 -15.1337 -12.9242 -9.29976 GPRESSAVG: 49005500 78.0511 62.045 -15.5025 60.1822 -104.151 -12.8188 -15.6455 -16.2519 -10.0552 TIMING: 49005500 CPU: 55363.6, 0.00840017/step Wall: 55363.6, 0.00840017/step, 2.32055 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49005500 1885.9182 10380.8440 6792.0991 84.5864 -67910.4853 -600.1506 0.0000 0.0000 22007.5412 -27359.6470 311.0477 -49367.1882 -27183.8927 310.2008 -239.8277 -227.0522 312123.1435 -11.5925 -12.0516 PRESSURE: 49006000 -230.77 90.6369 332.459 90.6369 -236.125 -202.773 332.459 -202.773 -101.947 GPRESSURE: 49006000 -304.014 2.06251 466.539 272.166 -405.458 -298.553 348.01 -347.665 94.2175 PRESSAVG: 49006000 -78.808 101.26 -8.40039 101.26 137.059 30.8541 -8.40039 30.8541 44.0553 GPRESSAVG: 49006000 -78.9161 101.155 -6.55353 100.695 137.908 32.2716 -4.33944 30.7529 42.8564 TIMING: 49006000 CPU: 55367.8, 0.00847124/step Wall: 55367.8, 0.00847124/step, 2.339 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49006000 1839.3163 10374.8036 6895.6366 79.9109 -68087.3284 -678.7730 0.0000 0.0000 22088.6519 -27487.7820 312.1941 -49576.4340 -27314.1389 310.6070 -189.6137 -205.0847 310167.5515 34.1022 33.9494 LDB: ============= START OF LOAD BALANCING ============== 55372.3 LDB: ============== END OF LOAD BALANCING =============== 55372.3 LDB: =============== DONE WITH MIGRATION ================ 55372.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55372.7 LDB: Largest compute 2865 load 0.040364 is 13.4% of average load 0.300726 LDB: Average compute 0.010275 is 3.4% of average load 0.300726 LDB: TIME 55372.7 LOAD: AVG 0.300726 MAX 0.322613 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55372.7 LOAD: AVG 0.300726 MAX 0.322613 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55372.7 LOAD: AVG 0.300726 MAX 0.316418 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55372.7 LDB: =============== DONE WITH MIGRATION ================ 55372.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49006500 -666.017 45.5008 12.2656 45.5008 -114.253 91.2215 12.2656 91.2215 -572.072 GPRESSURE: 49006500 -575.977 12.0772 -15.5158 -55.6098 -258.49 34.1088 318.139 -124.328 -543.347 PRESSAVG: 49006500 26.3726 72.8227 -20.5108 72.8227 -38.9238 -52.166 -20.5108 -52.166 -5.9679 GPRESSAVG: 49006500 27.6836 73.425 -21.5425 69.8465 -39.811 -53.4936 -19.5738 -53.3172 -6.59379 TIMING: 49006500 CPU: 55372, 0.00843874/step Wall: 55372, 0.00843874/step, 2.32886 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49006500 1874.4981 10440.4958 6786.2571 71.8562 -68057.5830 -566.9428 0.0000 0.0000 21892.3506 -27559.0680 309.4197 -49451.4186 -27381.4798 309.8093 -450.7806 -459.2713 310910.7273 -6.1730 -6.2404 PRESSURE: 49007000 -172.565 -111.336 -46.6835 -111.336 -14.5625 -205.293 -46.6835 -205.293 -125.945 GPRESSURE: 49007000 -60.5577 -124.328 -147.762 -338.533 26.086 -79.015 21.961 -18.9056 -190.125 PRESSAVG: 49007000 -6.56156 16.5546 6.22941 16.5546 -45.3566 -75.5481 6.22941 -75.5481 6.14416 GPRESSAVG: 49007000 -6.07074 15.8935 7.93175 18.4971 -44.8713 -77.097 6.66646 -75.7579 7.014 TIMING: 49007000 CPU: 55376.2, 0.00841412/step Wall: 55376.2, 0.00841412/step, 2.32089 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49007000 1835.9726 10360.8188 6858.5025 106.6773 -68008.6158 -540.6328 0.0000 0.0000 21986.6907 -27400.5866 310.7530 -49387.2772 -27231.6568 310.5145 -104.3577 -74.8656 311707.0662 -15.2580 -14.6427 PRESSURE: 49007500 461.82 233.064 -18.1707 233.064 -15.8929 27.1735 -18.1707 27.1735 83.5022 GPRESSURE: 49007500 324.708 57.4596 -127.371 105.849 38.8776 184.4 125.77 -41.5731 248.838 PRESSAVG: 49007500 -0.503211 -15.6826 -32.2635 -15.6826 55.9903 -4.56219 -32.2635 -4.56219 -9.42015 GPRESSAVG: 49007500 -0.774305 -15.0124 -31.7038 -15.6035 56.4407 -5.54349 -35.1867 -2.78199 -7.79151 TIMING: 49007500 CPU: 55380.5, 0.00843375/step Wall: 55380.5, 0.00843375/step, 2.32514 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49007500 1833.8605 10463.3897 6719.0475 87.0853 -68062.3601 -387.0170 0.0000 0.0000 21800.0335 -27545.9606 308.1149 -49345.9941 -27375.7087 309.8674 176.4765 204.1410 311252.2124 15.3557 15.9583 LDB: ============= START OF LOAD BALANCING ============== 55385.8 LDB: ============== END OF LOAD BALANCING =============== 55385.8 LDB: =============== DONE WITH MIGRATION ================ 55385.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55386.1 LDB: Largest compute 140 load 0.039792 is 13.3% of average load 0.299706 LDB: Average compute 0.010250 is 3.4% of average load 0.299706 LDB: TIME 55386.1 LOAD: AVG 0.299706 MAX 0.327718 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55386.2 LOAD: AVG 0.299706 MAX 0.327718 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55386.2 LOAD: AVG 0.299706 MAX 0.31587 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55386.2 LDB: =============== DONE WITH MIGRATION ================ 55386.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49008000 -692.235 -288.055 -257.154 -288.055 -404.223 -252.509 -257.154 -252.509 -171.395 GPRESSURE: 49008000 -747.014 -149.411 -313.114 -157.433 -306.725 -220.911 -112.331 -330.73 -162.713 PRESSAVG: 49008000 14.9624 -29.9497 -24.2938 -29.9497 -3.71544 16.1284 -24.2938 16.1284 7.31302 GPRESSAVG: 49008000 15.1305 -29.3378 -23.8168 -29.4994 -3.47676 15.0519 -23.8157 18.3179 7.83765 TIMING: 49008000 CPU: 55384.7, 0.00847697/step Wall: 55384.7, 0.00847697/step, 2.33588 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49008000 1855.6006 10344.5347 6801.3126 79.9820 -67676.6339 -726.0039 0.0000 0.0000 21918.3324 -27402.8755 309.7869 -49321.2079 -27227.4347 309.5557 -422.6177 -405.4842 311740.3453 6.1867 6.4971 PRESSURE: 49008500 -353.739 54.5844 70.042 54.5844 -78.9817 348.899 70.042 348.899 306.971 GPRESSURE: 49008500 -367.69 60.3707 217.537 11.9954 79.5452 403.328 46.7652 137.406 275.454 PRESSAVG: 49008500 99.4289 -23.1909 12.4703 -23.1909 -86.8988 41.254 12.4703 41.254 5.67625 GPRESSAVG: 49008500 98.2057 -25.3537 13.7478 -21.2552 -86.6613 40.7354 13.3208 39.7777 6.29134 TIMING: 49008500 CPU: 55388.9, 0.00848093/step Wall: 55388.9, 0.00848093/step, 2.33579 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49008500 1833.4411 10377.8315 6842.4898 94.8243 -67716.9685 -556.3444 0.0000 0.0000 21820.2887 -27304.4375 308.4011 -49124.7262 -27135.6394 310.3672 -41.9168 -4.2301 310716.7392 6.0688 5.9452 PRESSURE: 49009000 -102.314 -152.56 109.303 -152.56 -165.132 419.878 109.303 419.878 -174.008 GPRESSURE: 49009000 -148.934 -137.481 23.1626 -194.954 -58.5039 472.905 175.886 575.796 -164.838 PRESSAVG: 49009000 9.82231 -24.9548 29.0778 -24.9548 -14.5412 100.48 29.0778 100.48 -31.1386 GPRESSAVG: 49009000 10.2451 -24.3802 29.4242 -27.577 -14.5178 101.704 27.9242 101.784 -33.0006 TIMING: 49009000 CPU: 55393.2, 0.00850198/step Wall: 55393.2, 0.00850198/step, 2.34041 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49009000 1849.6862 10343.1934 6799.0831 81.2086 -67740.8748 -853.2211 0.0000 0.0000 21986.8371 -27534.0875 310.7551 -49520.9246 -27365.0567 308.8959 -147.1513 -124.0920 310562.8072 -11.9525 -12.4244 PRESSURE: 49009500 49.282 183.807 -209.465 183.807 -13.0307 -249.782 -209.465 -249.782 63.4493 GPRESSURE: 49009500 -42.9721 92.547 -292.165 12.4823 80.6249 -292.174 -228.571 -259.701 129.564 PRESSAVG: 49009500 18.2527 27.7163 -75.8479 27.7163 -17.0515 -17.092 -75.8479 -17.092 12.9219 GPRESSAVG: 49009500 20.0775 29.2604 -75.7955 29.4186 -15.2961 -18.4565 -76.0071 -16.0999 12.5336 TIMING: 49009500 CPU: 55397.4, 0.00849478/step Wall: 55397.4, 0.00849478/step, 2.33724 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49009500 1860.5583 10302.2195 6767.7201 80.6440 -67860.8762 -664.0056 0.0000 0.0000 21979.9238 -27533.8162 310.6574 -49513.7400 -27363.0119 309.9280 33.2335 55.7390 310515.8418 4.7077 5.7716 LDB: ============= START OF LOAD BALANCING ============== 55399.4 LDB: ============== END OF LOAD BALANCING =============== 55399.4 LDB: =============== DONE WITH MIGRATION ================ 55399.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55399.7 LDB: Largest compute 2942 load 0.042666 is 14.2% of average load 0.301289 LDB: Average compute 0.010276 is 3.4% of average load 0.301289 LDB: TIME 55399.8 LOAD: AVG 0.301289 MAX 0.325053 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55399.8 LOAD: AVG 0.301289 MAX 0.325053 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55399.8 LOAD: AVG 0.301289 MAX 0.317564 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55399.8 LDB: =============== DONE WITH MIGRATION ================ 55399.8 Info: useSync: 1 useProxySync: 0 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 -427.504 -108.692 332.728 -108.692 -163.113 -185.461 332.728 -185.461 70.5044 GPRESSURE: 49010000 -281.276 -213.991 184.586 -129.504 -147.75 -160.311 303.562 -34.0265 -57.0609 PRESSAVG: 49010000 -74.7085 31.9268 -17.1316 31.9268 10.3151 -31.4003 -17.1316 -31.4003 6.13939 GPRESSAVG: 49010000 -75.6688 29.4826 -17.7044 33.0016 10.2733 -31.4088 -16.3223 -32.5216 6.112 TIMING: 49010000 CPU: 55401.7, 0.00848453/step Wall: 55401.7, 0.00848453/step, 2.33325 hours remaining, 3881.890625 MB of memory 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 1846.3168 10419.5487 6849.7071 81.4674 -67774.3219 -721.8827 0.0000 0.0000 22048.6185 -27250.5460 311.6283 -49299.1646 -27084.4944 309.8494 -173.3710 -162.0289 310476.7849 -19.4180 -19.7612 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49010000 PRESSURE: 49010500 380.769 -361.17 310.278 -361.17 40.2317 -54.5129 310.278 -54.5129 63.5663 GPRESSURE: 49010500 316.726 -302.89 270.3 -227.322 114.584 -49.9457 295.802 43.8868 117.122 PRESSAVG: 49010500 30.3745 -10.1995 37.3949 -10.1995 -22.8467 -9.48764 37.3949 -9.48764 13.6155 GPRESSAVG: 49010500 29.3946 -10.189 37.0327 -5.83731 -22.4331 -9.70547 37.0598 -9.60974 13.7675 TIMING: 49010500 CPU: 55405.9, 0.0084864/step Wall: 55405.9, 0.0084864/step, 2.33258 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49010500 1877.4334 10351.4317 6841.0946 89.8084 -67835.4759 -813.6094 0.0000 0.0000 22007.6618 -27481.6554 311.0494 -49489.3172 -27307.0369 310.0976 161.5224 182.8104 309627.5224 7.0478 6.9097 PRESSURE: 49011000 80.829 -31.4438 -130.735 -31.4438 -256.737 107.463 -130.735 107.463 -168.755 GPRESSURE: 49011000 103.983 -126.046 -236.026 56.2619 -283.999 271.638 -141.272 86.0453 -108.951 PRESSAVG: 49011000 41.1936 -0.300296 35.8702 -0.300296 -6.19346 6.53132 35.8702 6.53132 0.569625 GPRESSAVG: 49011000 41.1434 -0.0648949 35.7139 -0.231992 -8.0847 5.52056 36.2036 6.66668 -0.673425 TIMING: 49011000 CPU: 55410.2, 0.00852495/step Wall: 55410.2, 0.00852496/step, 2.34199 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49011000 1899.2486 10472.8630 6785.7740 72.9053 -68168.7016 -590.3183 0.0000 0.0000 21838.0785 -27690.1504 308.6526 -49528.2289 -27527.7682 309.6435 -114.8877 -96.3225 309268.6488 11.8566 10.7951 LDB: ============= START OF LOAD BALANCING ============== 55413 LDB: ============== END OF LOAD BALANCING =============== 55413 LDB: =============== DONE WITH MIGRATION ================ 55413 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55413.3 LDB: Largest compute 140 load 0.042648 is 14.2% of average load 0.301261 LDB: Average compute 0.010295 is 3.4% of average load 0.301261 LDB: TIME 55413.3 LOAD: AVG 0.301261 MAX 0.327946 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55413.3 LOAD: AVG 0.301261 MAX 0.327946 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55413.3 LOAD: AVG 0.301261 MAX 0.317783 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55413.3 LDB: =============== DONE WITH MIGRATION ================ 55413.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49011500 325.579 7.14191 118.607 7.14191 210.749 282.86 118.607 282.86 109.168 GPRESSURE: 49011500 260.766 -175.414 120.751 103.902 190.766 184.655 208.238 -15.3749 198.047 PRESSAVG: 49011500 89.2818 66.6658 -23.1154 66.6658 -52.28 46.3668 -23.1154 46.3668 15.8506 GPRESSAVG: 49011500 87.6201 64.9283 -23.7638 67.2863 -53.0118 45.0761 -24.3726 46.8584 17.0286 TIMING: 49011500 CPU: 55414.4, 0.00843092/step Wall: 55414.4, 0.00843092/step, 2.31499 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49011500 1820.6836 10257.0875 6822.7142 79.4492 -68044.2826 -592.0577 0.0000 0.0000 21928.1640 -27728.2417 309.9258 -49656.4058 -27541.9142 309.2032 215.1655 216.5261 310607.2780 17.6175 17.2123 PRESSURE: 49012000 -245.96 -137.295 -333.741 -137.295 216.773 136.814 -333.741 136.814 -297.608 GPRESSURE: 49012000 -293.41 9.14538 -347.869 -264.048 283.236 104.336 -287.171 -82.0623 -245.181 PRESSAVG: 49012000 20.9946 13.5766 -57.0209 13.5766 -58.8185 27.8554 -57.0209 27.8554 -5.79212 GPRESSAVG: 49012000 21.1595 13.6492 -57.3377 12.4714 -58.5609 29.3338 -55.7025 26.0688 -4.81717 TIMING: 49012000 CPU: 55418.6, 0.00846297/step Wall: 55418.6, 0.00846297/step, 2.32262 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49012000 1871.5898 10318.5446 6815.7492 100.0636 -67711.8485 -719.2426 0.0000 0.0000 21934.2449 -27390.8989 310.0118 -49325.1438 -27215.4589 309.7953 -108.9316 -85.1186 310394.4030 -14.5387 -14.0729 PRESSURE: 49012500 -353.618 -165.585 -250.09 -165.585 150.269 -12.1228 -250.09 -12.1228 -157.125 GPRESSURE: 49012500 -359.642 -245.618 -361.785 -144.61 194.075 84.9924 11.9215 -178.043 -157.718 PRESSAVG: 49012500 13.711 -10.0739 34.0109 -10.0739 -3.08839 -11.5014 34.0109 -11.5014 -19.383 GPRESSAVG: 49012500 14.8554 -10.8006 32.4938 -9.69197 -3.56721 -11.2479 35.1962 -11.044 -20.9403 TIMING: 49012500 CPU: 55422.8, 0.00842987/step Wall: 55422.8, 0.00842987/step, 2.31236 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49012500 1891.6802 10334.6081 6807.9075 91.0553 -67785.3853 -570.5245 0.0000 0.0000 22104.9690 -27125.6897 312.4247 -49230.6587 -26953.2780 310.7733 -120.1580 -107.7617 311807.3561 -2.9201 -3.2174 LDB: ============= START OF LOAD BALANCING ============== 55426.5 LDB: ============== END OF LOAD BALANCING =============== 55426.5 LDB: =============== DONE WITH MIGRATION ================ 55426.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55426.8 LDB: Largest compute 2942 load 0.043059 is 14.4% of average load 0.299346 LDB: Average compute 0.010226 is 3.4% of average load 0.299346 LDB: TIME 55426.8 LOAD: AVG 0.299346 MAX 0.325656 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55426.8 LOAD: AVG 0.299346 MAX 0.325656 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55426.8 LOAD: AVG 0.299346 MAX 0.315462 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55426.8 LDB: =============== DONE WITH MIGRATION ================ 55426.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49013000 422.047 -249.019 300.729 -249.019 -279.98 -62.3054 300.729 -62.3054 374.038 GPRESSURE: 49013000 476.815 -324.293 345.908 -87.2599 -313.501 -24.1393 410.815 -128.088 391.768 PRESSAVG: 49013000 -70.6296 -8.33075 -7.29708 -8.33075 -25.3419 36.4588 -7.29708 36.4588 33.8975 GPRESSAVG: 49013000 -69.4706 -7.00916 -8.43569 -9.524 -25.1032 36.6954 -4.56724 35.8802 34.0008 TIMING: 49013000 CPU: 55427.1, 0.00843636/step Wall: 55427.1, 0.00843636/step, 2.31297 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49013000 1857.3985 10485.5227 6846.0032 67.0945 -67674.2834 -587.3232 0.0000 0.0000 22054.4846 -26951.1031 311.7112 -49005.5877 -26786.1822 312.5194 172.0350 185.0274 311004.6510 -20.6913 -20.1910 PRESSURE: 49013500 -21.3824 242.698 -112.804 242.698 184.659 208.655 -112.804 208.655 101.492 GPRESSURE: 49013500 27.8459 185.915 -6.10611 232.006 135.42 121.923 3.7165 -60.1052 186.539 PRESSAVG: 49013500 -18.8296 3.27831 -5.08201 3.27831 41.5153 41.784 -5.08201 41.784 -15.9461 GPRESSAVG: 49013500 -18.0362 4.28111 -4.05469 3.98942 39.7021 42.5456 -6.65448 43.1783 -14.1991 TIMING: 49013500 CPU: 55431.3, 0.00846341/step Wall: 55431.3, 0.00846341/step, 2.31921 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49013500 1890.4140 10526.7394 6859.3605 83.9442 -67939.8318 -511.3579 0.0000 0.0000 21874.7641 -27215.9676 309.1711 -49090.7317 -27048.8529 310.7576 88.2562 116.6018 310617.5064 2.2466 2.4889 PRESSURE: 49014000 -506.274 35.2654 -38.1001 35.2654 -442.239 217.772 -38.1001 217.772 -381.193 GPRESSURE: 49014000 -415.474 159.154 0.988868 133.384 -405.149 265.942 -179.862 164.387 -463.746 PRESSAVG: 49014000 78.4155 26.9717 -19.4848 26.9717 -27.0627 99.1937 -19.4848 99.1937 -4.78779 GPRESSAVG: 49014000 78.7963 28.3375 -17.4651 27.3881 -25.3801 98.1027 -19.6003 98.907 -5.98734 TIMING: 49014000 CPU: 55435.5, 0.00845342/step Wall: 55435.5, 0.00845342/step, 2.3153 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49014000 1838.7419 10329.8725 6801.7591 90.8125 -67600.8824 -733.7445 0.0000 0.0000 21937.5527 -27335.8882 310.0585 -49273.4409 -27165.2846 310.3069 -443.2351 -428.1229 310953.0460 15.5217 15.8096 LDB: ============= START OF LOAD BALANCING ============== 55440 LDB: ============== END OF LOAD BALANCING =============== 55440.1 LDB: =============== DONE WITH MIGRATION ================ 55440.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55440.4 LDB: Largest compute 89 load 0.041794 is 13.9% of average load 0.300091 LDB: Average compute 0.010269 is 3.4% of average load 0.300091 LDB: TIME 55440.4 LOAD: AVG 0.300091 MAX 0.327337 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55440.4 LOAD: AVG 0.300091 MAX 0.327337 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55440.4 LOAD: AVG 0.300091 MAX 0.316593 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55440.4 LDB: =============== DONE WITH MIGRATION ================ 55440.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49014500 -299.676 140.929 -89.0675 140.929 -278.402 -194.699 -89.0675 -194.699 75.9942 GPRESSURE: 49014500 -141.272 188.313 -62.5036 82.5354 -206.178 -159.33 -63.6078 -212.336 -80.0726 PRESSAVG: 49014500 21.3546 -20.7712 41.3029 -20.7712 -12.0411 108.351 41.3029 108.351 16.8244 GPRESSAVG: 49014500 21.5093 -22.7646 42.487 -19.8374 -11.1832 109.105 39.5202 108.156 17.6988 TIMING: 49014500 CPU: 55439.8, 0.00852925/step Wall: 55439.8, 0.00852924/step, 2.33488 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49014500 1913.0779 10294.5045 6795.4092 84.8187 -67359.0943 -855.0817 0.0000 0.0000 21891.6239 -27234.7419 309.4094 -49126.3658 -27064.4598 309.4927 -167.3611 -142.5075 311227.5459 8.7126 9.3416 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 123.017 -28.6364 169.92 -28.6364 -404.906 450.086 169.92 450.086 548.401 GPRESSURE: 49015000 249.965 -241.575 301.448 -235.769 -300.708 446.507 239.219 429.435 452.415 PRESSAVG: 49015000 44.4072 -3.21698 31.0566 -3.21698 -13.8283 31.4779 31.0566 31.4779 -16.6908 GPRESSAVG: 49015000 43.7996 -3.01861 31.6842 -4.56943 -13.8864 28.2131 32.7396 33.3304 -16.7387 TIMING: 49015000 CPU: 55444, 0.00846781/step Wall: 55444, 0.00846781/step, 2.31689 hours remaining, 3881.890625 MB of memory 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 1839.2524 10220.8671 6773.0818 95.4681 -67678.1419 -747.5001 0.0000 0.0000 21940.9031 -27556.0696 310.1059 -49496.9727 -27381.3770 310.4150 88.8374 133.8908 310349.0241 4.6294 4.3915 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49015000 PRESSURE: 49015500 292.752 -65.7118 89.5105 -65.7118 263.401 481.2 89.5105 481.2 50.7448 GPRESSURE: 49015500 392.839 -44.4538 147.984 -81.9463 197.361 447.887 65.0503 383.357 145.499 PRESSAVG: 49015500 26.5607 58.9728 7.59863 58.9728 -60.5792 5.18408 7.59863 5.18408 -5.75059 GPRESSAVG: 49015500 27.2451 57.8894 6.73187 57.5421 -59.5432 7.89079 8.19153 5.02761 -4.29217 TIMING: 49015500 CPU: 55448.2, 0.00843333/step Wall: 55448.2, 0.00843333/step, 2.30628 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49015500 1921.0840 10194.1729 6774.1057 70.2090 -67728.1029 -557.9633 0.0000 0.0000 22045.0342 -27281.4605 311.5776 -49326.4947 -27113.3144 309.1971 202.2992 245.2330 311744.4509 -13.2564 -12.1968 LDB: ============= START OF LOAD BALANCING ============== 55453.6 LDB: ============== END OF LOAD BALANCING =============== 55453.6 LDB: =============== DONE WITH MIGRATION ================ 55453.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55453.9 LDB: Largest compute 89 load 0.046863 is 15.6% of average load 0.300764 LDB: Average compute 0.010272 is 3.4% of average load 0.300764 LDB: TIME 55453.9 LOAD: AVG 0.300764 MAX 0.329093 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55453.9 LOAD: AVG 0.300764 MAX 0.329093 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55453.9 LOAD: AVG 0.300764 MAX 0.317279 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55453.9 LDB: =============== DONE WITH MIGRATION ================ 55453.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49016000 702.372 -102.182 -403.566 -102.182 187.239 2.4641 -403.566 2.4641 -152.925 GPRESSURE: 49016000 716.066 -228.971 -280.539 -148.915 264.492 52.5632 -396.63 109.397 -96.0398 PRESSAVG: 49016000 97.435 28.3065 5.25757 28.3065 -105.544 -29.7469 5.25757 -29.7469 24.0089 GPRESSAVG: 49016000 99.4055 27.7868 4.67835 27.5354 -103.615 -29.5237 5.66052 -29.9437 24.3256 TIMING: 49016000 CPU: 55452.5, 0.00846724/step Wall: 55452.5, 0.00846724/step, 2.31438 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49016000 1849.6355 10244.1760 6776.2181 79.9361 -67885.4328 -548.8568 0.0000 0.0000 21945.8462 -27538.4777 310.1757 -49484.3239 -27368.1111 308.7789 245.5622 294.8393 310270.6645 5.3000 6.7054 PRESSURE: 49016500 -830.967 302.492 386 302.492 -150.893 -136.542 386 -136.542 -28.5899 GPRESSURE: 49016500 -686.283 278.132 418.57 299.036 -243.913 -202.254 506.789 -39.5264 -29.511 PRESSAVG: 49016500 17.7394 14.5218 58.9131 14.5218 -48.2405 -41.7085 58.9131 -41.7085 -4.1245 GPRESSAVG: 49016500 17.8052 16.5588 59.5964 16.8227 -47.5987 -42.5157 57.922 -40.2777 -6.16584 TIMING: 49016500 CPU: 55456.7, 0.00839816/step Wall: 55456.7, 0.00839816/step, 2.29433 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49016500 1883.0475 10414.4154 6791.0633 98.0699 -67559.7388 -765.2347 0.0000 0.0000 21924.5424 -27213.8349 309.8746 -49138.3774 -27041.2964 310.1510 -336.8166 -319.9023 310654.5554 -11.5418 -11.9865 PRESSURE: 49017000 -732.735 21.9132 -208.11 21.9132 105.871 185.521 -208.11 185.521 -127.776 GPRESSURE: 49017000 -379.686 -8.16305 -74.1401 -69.3289 -87.3006 165.017 -170.655 56.7194 -178.315 PRESSAVG: 49017000 48.0994 52.311 15.6898 52.311 -28.0633 -41.5598 15.6898 -41.5598 -23.5599 GPRESSAVG: 49017000 48.1277 51.2862 14.6367 51.3268 -28.3258 -40.7687 14.13 -38.3641 -21.8944 TIMING: 49017000 CPU: 55460.9, 0.00837977/step Wall: 55460.9, 0.00837977/step, 2.28814 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49017000 1879.6813 10480.9538 6809.9160 79.0807 -67935.5713 -504.8716 0.0000 0.0000 22072.3406 -27118.4706 311.9636 -49190.8112 -26952.2971 310.4219 -251.5470 -215.1005 311308.5749 -1.1746 -0.6975 PRESSURE: 49017500 147.539 -76.0855 -36.8466 -76.0855 71.4993 -182.735 -36.8466 -182.735 140.925 GPRESSURE: 49017500 191.165 -76.49 -74.5125 4.04055 120.715 -89.0152 92.7897 -235.098 33.7609 PRESSAVG: 49017500 -15.0567 22.3121 52.5319 22.3121 -5.87052 4.75067 52.5319 4.75067 25.0421 GPRESSAVG: 49017500 -16.1677 23.1774 52.714 24.8034 -5.61314 4.74282 52.3584 5.19382 24.6443 TIMING: 49017500 CPU: 55465.1, 0.00842709/step Wall: 55465.1, 0.00842709/step, 2.29989 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49017500 1879.8582 10302.2627 6873.7181 80.6035 -67419.5656 -689.1560 0.0000 0.0000 21776.7114 -27195.5677 307.7852 -48972.2791 -27022.5837 309.3675 119.9876 115.2137 311969.5129 1.3716 0.9545 LDB: ============= START OF LOAD BALANCING ============== 55467 LDB: ============== END OF LOAD BALANCING =============== 55467 LDB: =============== DONE WITH MIGRATION ================ 55467 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55467.4 LDB: Largest compute 89 load 0.045319 is 15.1% of average load 0.299859 LDB: Average compute 0.010246 is 3.4% of average load 0.299859 LDB: TIME 55467.4 LOAD: AVG 0.299859 MAX 0.327134 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55467.4 LOAD: AVG 0.299859 MAX 0.327134 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55467.4 LOAD: AVG 0.299859 MAX 0.316177 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55467.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 55467.4 PRESSURE: 49018000 368.732 -30.7116 5.4265 -30.7116 -418.99 294.308 5.4265 294.308 -673.482 GPRESSURE: 49018000 344.749 218.568 -55.9001 45.0153 -331.922 368.336 91.1163 226.665 -624.336 PRESSAVG: 49018000 15.7189 17.5983 -48.4692 17.5983 -45.6872 -12.5542 -48.4692 -12.5542 11.8867 GPRESSAVG: 49018000 15.9192 19.8595 -47.0922 15.6696 -45.7894 -14.7573 -50.624 -13.2622 10.0796 TIMING: 49018000 CPU: 55469.3, 0.00841994/step Wall: 55469.3, 0.00841994/step, 2.29677 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49018000 1850.6918 10346.6331 6823.6051 80.6754 -67828.1561 -703.8227 0.0000 0.0000 22159.9606 -27270.4129 313.2020 -49430.3735 -27110.5275 310.4256 -241.2466 -203.8363 311183.6016 -6.0272 -6.5969 PRESSURE: 49018500 126.062 60.4239 -525.712 60.4239 325.24 -245.933 -525.712 -245.933 -289.069 GPRESSURE: 49018500 96.2634 32.5311 -590.661 58.227 342.502 -230.277 -535.248 -238.383 -145.778 PRESSAVG: 49018500 41.1018 10.0731 -45.5863 10.0731 10.5127 -22.3784 -45.5863 -22.3784 -1.19843 GPRESSAVG: 49018500 41.5882 8.40081 -45.3185 10.0866 7.99241 -20.9331 -44.4644 -20.5212 -1.08357 TIMING: 49018500 CPU: 55473.5, 0.00842562/step Wall: 55473.5, 0.00842562/step, 2.29715 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49018500 1853.9436 10385.5994 6820.3811 73.3578 -67792.9445 -553.6241 0.0000 0.0000 21882.7654 -27330.5212 309.2842 -49213.2866 -27155.8366 309.8219 54.0778 97.6624 311425.7008 16.8054 16.1657 PRESSURE: 49019000 -498.784 179.817 -68.038 179.817 -677.979 -5.35038 -68.038 -5.35038 -1084.93 GPRESSURE: 49019000 -501.37 186.027 -223.166 111.098 -714.828 163.114 46.5959 -95.463 -923.473 PRESSAVG: 49019000 -23.7346 -1.66286 44.3923 -1.66286 22.3994 -38.5381 44.3923 -38.5381 -3.15719 GPRESSAVG: 49019000 -26.7938 -1.7476 46.703 -2.32166 21.9257 -40.7502 42.2801 -39.4974 -1.62245 TIMING: 49019000 CPU: 55477.7, 0.00837022/step Wall: 55477.7, 0.00837023/step, 2.28089 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49019000 1886.1352 10441.7323 6790.2347 85.1952 -67597.4486 -715.2754 0.0000 0.0000 21835.9527 -27273.4739 308.6225 -49109.4266 -27107.1077 309.5130 -753.8974 -713.2236 311249.7307 -1.4975 -2.1635 LDB: ============= START OF LOAD BALANCING ============== 55480.5 LDB: ============== END OF LOAD BALANCING =============== 55480.5 LDB: =============== DONE WITH MIGRATION ================ 55480.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55480.8 LDB: Largest compute 89 load 0.042797 is 14.3% of average load 0.299272 LDB: Average compute 0.010244 is 3.4% of average load 0.299272 LDB: TIME 55480.8 LOAD: AVG 0.299272 MAX 0.320993 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55480.8 LOAD: AVG 0.299272 MAX 0.320993 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55480.8 LOAD: AVG 0.299272 MAX 0.315698 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55480.8 LDB: =============== DONE WITH MIGRATION ================ 55480.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49019500 368.233 -59.6865 -26.3632 -59.6865 433.936 -147.28 -26.3632 -147.28 -49.7056 GPRESSURE: 49019500 268.593 140.032 -86.7223 1.4814 546.299 -36.6492 78.1381 25.7061 -39.2736 PRESSAVG: 49019500 34.3889 -0.29625 5.88763 -0.29625 -24.3805 -37.9231 5.88763 -37.9231 8.47124 GPRESSAVG: 49019500 34.116 -2.46916 5.26761 -0.192384 -24.253 -37.7589 5.04392 -37.3075 8.9446 TIMING: 49019500 CPU: 55481.9, 0.00839317/step Wall: 55481.9, 0.00839317/step, 2.28597 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49019500 1814.5940 10356.0067 6826.6456 86.3641 -67791.7103 -650.9902 0.0000 0.0000 22069.9466 -27289.1436 311.9297 -49359.0902 -27106.9142 310.2009 250.8210 258.5396 310115.3822 6.1599 6.2692 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 206.202 116.548 402.163 116.548 353.099 53.1321 402.163 53.1321 346.846 GPRESSURE: 49020000 183.361 258.594 190.405 -79.3098 243.583 -0.0702107 147.558 27.3104 456.872 PRESSAVG: 49020000 -13.0626 46.2973 -33.8453 46.2973 15.2813 -70.8777 -33.8453 -70.8777 16.5456 GPRESSAVG: 49020000 -13.094 46.7028 -35.1961 44.165 15.4638 -70.2124 -32.1613 -72.2522 17.152 TIMING: 49020000 CPU: 55486.1, 0.00844047/step Wall: 55486.1, 0.00844047/step, 2.29768 hours remaining, 3881.890625 MB of memory 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 1869.6216 10354.2445 6844.4577 104.8815 -67795.4304 -633.8895 0.0000 0.0000 21762.6345 -27493.4800 307.5863 -49256.1146 -27328.7903 309.4583 302.0493 294.6057 311177.5435 6.2548 6.5073 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49020000 PRESSURE: 49020500 265.572 -327.212 -138.307 -327.212 -515.772 -85.0016 -138.307 -85.0016 58.6072 GPRESSURE: 49020500 293.06 -282.563 -156.358 -235.405 -366.087 -151.393 -69.2707 -159.568 22.7913 PRESSAVG: 49020500 -22.3584 19.1291 -10.4515 19.1291 11.3305 30.5636 -10.4515 30.5636 -7.83009 GPRESSAVG: 49020500 -21.8422 17.8945 -11.2518 18.9418 11.6054 28.2992 -11.3996 32.7836 -6.9667 TIMING: 49020500 CPU: 55490.3, 0.0084684/step Wall: 55490.3, 0.00846841/step, 2.30411 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49020500 1886.0003 10346.4928 6903.4299 91.0029 -67799.0172 -545.6040 0.0000 0.0000 21895.2172 -27222.4781 309.4602 -49117.6954 -27047.4067 309.2546 -63.8643 -16.7454 311290.5438 -6.2860 -5.7345 LDB: ============= START OF LOAD BALANCING ============== 55494 LDB: ============== END OF LOAD BALANCING =============== 55494 LDB: =============== DONE WITH MIGRATION ================ 55494 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55494.3 LDB: Largest compute 2970 load 0.041721 is 13.9% of average load 0.299654 LDB: Average compute 0.010239 is 3.4% of average load 0.299654 LDB: TIME 55494.3 LOAD: AVG 0.299654 MAX 0.320741 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55494.3 LOAD: AVG 0.299654 MAX 0.320741 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55494.3 LOAD: AVG 0.299654 MAX 0.315263 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55494.3 LDB: =============== DONE WITH MIGRATION ================ 55494.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49021000 -37.9789 -100.52 524.846 -100.52 48.0006 23.1906 524.846 23.1906 -682.067 GPRESSURE: 49021000 -89.7286 -110.242 548.054 -231.493 -99.8196 15.3128 436.01 -34.0612 -468.2 PRESSAVG: 49021000 -8.61548 -39.8018 30.5604 -39.8018 -33.3755 -33.4115 30.5604 -33.4115 -30.4907 GPRESSAVG: 49021000 -9.24606 -36.852 31.0755 -41.7498 -36.3883 -34.0861 29.5973 -35.4134 -29.2293 TIMING: 49021000 CPU: 55494.5, 0.00841287/step Wall: 55494.5, 0.00841287/step, 2.28783 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49021000 1857.1942 10398.7965 6826.2666 88.6796 -67685.8958 -809.1169 0.0000 0.0000 21961.0230 -27363.0529 310.3902 -49324.0760 -27189.0665 310.4182 -224.0153 -219.2493 311005.9595 -24.1606 -24.9546 PRESSURE: 49021500 92.259 213.154 -119.845 213.154 -349.848 44.385 -119.845 44.385 -219.184 GPRESSURE: 49021500 89.4213 72.9439 -55.9094 263.387 -406.757 2.53332 -124.68 22.6681 -76.8529 PRESSAVG: 49021500 -80.9553 20.0563 34.0239 20.0563 23.4553 -93.3342 34.0239 -93.3342 -21.2682 GPRESSAVG: 49021500 -80.4667 18.2281 34.5229 23.1486 25.1973 -93.321 35.0753 -95.4299 -20.8986 TIMING: 49021500 CPU: 55498.7, 0.00835678/step Wall: 55498.7, 0.00835678/step, 2.27142 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49021500 1850.9079 10223.7863 6890.7121 91.0749 -67681.6523 -641.3379 0.0000 0.0000 22097.0156 -27169.4934 312.3123 -49266.5090 -26993.8620 310.6524 -158.9242 -131.3960 311965.9194 -26.2561 -25.3893 PRESSURE: 49022000 -362.231 -68.1352 144.966 -68.1352 -62.6451 -191.787 144.966 -191.787 -101.805 GPRESSURE: 49022000 -211.52 132.853 51.4625 -133.793 -107.075 -118.367 38.8125 -86.3614 -182.876 PRESSAVG: 49022000 -48.2531 42.8874 -51.1961 42.8874 48.9546 -31.5409 -51.1961 -31.5409 -22.1732 GPRESSAVG: 49022000 -45.9891 45.2629 -50.7754 41.3783 45.5323 -30.4464 -52.0432 -28.4581 -21.6995 TIMING: 49022000 CPU: 55502.9, 0.0083714/step Wall: 55502.9, 0.0083714/step, 2.27423 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49022000 1883.9760 10419.3028 6818.6232 81.4274 -67925.6246 -635.0967 0.0000 0.0000 21991.4665 -27365.9254 310.8205 -49357.3918 -27192.4105 310.1585 -175.5604 -167.1572 311060.7618 -7.1572 -7.3854 LDB: ============= START OF LOAD BALANCING ============== 55507.4 LDB: ============== END OF LOAD BALANCING =============== 55507.4 LDB: =============== DONE WITH MIGRATION ================ 55507.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55507.7 LDB: Largest compute 89 load 0.045673 is 15.1% of average load 0.302209 LDB: Average compute 0.010288 is 3.4% of average load 0.302209 LDB: TIME 55507.7 LOAD: AVG 0.302209 MAX 0.328581 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55507.7 LOAD: AVG 0.302209 MAX 0.328581 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55507.7 LOAD: AVG 0.302209 MAX 0.318694 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55507.7 LDB: =============== DONE WITH MIGRATION ================ 55507.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49022500 -246.863 -156.053 -362.205 -156.053 -74.7346 85.7219 -362.205 85.7219 -358.685 GPRESSURE: 49022500 -268.918 -153.796 -187.172 13.2899 -23.2718 215.742 -331.24 51.0634 -386.977 PRESSAVG: 49022500 -36.2641 -20.8183 -91.2767 -20.8183 62.7097 -43.1268 -91.2767 -43.1268 18.8173 GPRESSAVG: 49022500 -34.2563 -22.2738 -90.7172 -19.3588 62.9578 -42.632 -90.9339 -44.93 19.4362 TIMING: 49022500 CPU: 55507.1, 0.00840253/step Wall: 55507.1, 0.00840253/step, 2.28152 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49022500 1922.7473 10250.0108 6876.9640 78.4679 -67956.5198 -517.9496 0.0000 0.0000 21868.9204 -27477.3589 309.0885 -49346.2793 -27306.6637 309.4666 -226.7608 -226.3892 311589.0175 15.0876 16.0459 PRESSURE: 49023000 -688.219 -309.735 -231.909 -309.735 -90.7406 399.754 -231.909 399.754 334.942 GPRESSURE: 49023000 -603.569 -242.686 -157.451 -219.458 106.281 515.532 -340.979 405.268 167.631 PRESSAVG: 49023000 7.7049 37.862 -22.6639 37.862 -11.9725 37.9149 -22.6639 37.9149 20.5461 GPRESSAVG: 49023000 7.08032 37.5064 -25.8588 37.3852 -12.9374 37.5854 -21.825 39.1872 21.4769 TIMING: 49023000 CPU: 55511.3, 0.00837107/step Wall: 55511.3, 0.00837107/step, 2.27182 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49023000 1934.6541 10373.7531 6825.2698 83.9529 -67797.0070 -601.5673 0.0000 0.0000 21669.5568 -27511.3876 306.2708 -49180.9445 -27342.9693 308.7786 -148.0058 -109.8856 311719.8477 5.4262 5.2066 PRESSURE: 49023500 659.902 287.061 -533.47 287.061 339.55 -671.66 -533.47 -671.66 1374.41 GPRESSURE: 49023500 730.601 236.289 -342.642 97.9271 374.483 -495.43 -550.015 -383.85 1274.24 PRESSAVG: 49023500 1.98324 0.376859 -65.3226 0.376859 -9.58987 -10.9034 -65.3226 -10.9034 -29.8119 GPRESSAVG: 49023500 3.95813 1.60622 -63.1107 0.250831 -8.1803 -9.61375 -63.1955 -13.949 -29.8697 TIMING: 49023500 CPU: 55515.5, 0.00839021/step Wall: 55515.5, 0.00839021/step, 2.27584 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49023500 1849.5226 10378.0305 6817.7815 85.2239 -68102.6972 -422.4576 0.0000 0.0000 21723.1178 -27671.4785 307.0278 -49394.5964 -27509.9838 307.5418 791.2857 793.1079 311983.6885 -12.4729 -11.3640 LDB: ============= START OF LOAD BALANCING ============== 55520.8 LDB: ============== END OF LOAD BALANCING =============== 55520.8 LDB: =============== DONE WITH MIGRATION ================ 55520.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55521.2 LDB: Largest compute 145 load 0.043779 is 14.6% of average load 0.300488 LDB: Average compute 0.010263 is 3.4% of average load 0.300488 LDB: TIME 55521.2 LOAD: AVG 0.300488 MAX 0.325522 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55521.2 LOAD: AVG 0.300488 MAX 0.325522 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55521.2 LOAD: AVG 0.300488 MAX 0.316955 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55521.2 LDB: =============== DONE WITH MIGRATION ================ 55521.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49024000 -301.76 170.982 -280.552 170.982 122.786 -176.617 -280.552 -176.617 -325.835 GPRESSURE: 49024000 -163.42 88.15 -365.883 269.715 63.23 -280.267 -114.691 -240.326 -261.683 PRESSAVG: 49024000 40.0673 65.0377 -87.1296 65.0377 11.1369 10.1301 -87.1296 10.1301 16.8607 GPRESSAVG: 49024000 38.0328 64.5035 -86.0834 63.8856 10.2063 8.93619 -86.7683 9.97826 18.9723 TIMING: 49024000 CPU: 55519.7, 0.00851118/step Wall: 55519.7, 0.00851118/step, 2.30747 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49024000 1850.0603 10364.3651 6872.3313 90.0079 -68064.6639 -355.7481 0.0000 0.0000 21965.6596 -27277.9878 310.4558 -49243.6474 -27104.8708 309.9291 -168.2694 -120.6242 310597.1223 22.6883 22.4038 PRESSURE: 49024500 496.071 14.0967 528.578 14.0967 -53.5674 -194.173 528.578 -194.173 602.983 GPRESSURE: 49024500 443.175 -136.423 315.025 306.876 8.61232 -164.415 563.338 -169.658 571.182 PRESSAVG: 49024500 47.0871 -18.7744 28.1912 -18.7744 -32.7408 -68.4684 28.1912 -68.4684 1.86318 GPRESSAVG: 49024500 46.6127 -20.0057 27.4903 -16.816 -34.2874 -68.7647 26.2676 -69.5765 0.320795 TIMING: 49024500 CPU: 55523.9, 0.00838354/step Wall: 55523.9, 0.00838354/step, 2.27171 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49024500 1885.3396 10336.8193 6817.4755 89.8918 -68087.4033 -439.7671 0.0000 0.0000 22002.6226 -27395.0216 310.9782 -49397.6443 -27219.6497 310.1742 348.4953 340.9898 312898.6176 5.4032 4.2154 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 149.306 305.704 -258.348 305.704 -225.452 407.945 -258.348 407.945 -188.902 GPRESSURE: 49025000 93.3294 390.944 -200.78 134.128 -163.194 364.274 -96.3171 467.329 -110.281 PRESSAVG: 49025000 47.8993 -11.4793 79.5674 -11.4793 -59.451 -89.572 79.5674 -89.572 7.90899 GPRESSAVG: 49025000 48.5509 -9.57565 80.1734 -12.823 -59.7768 -89.8019 78.7798 -88.6512 7.2369 TIMING: 49025000 CPU: 55528.2, 0.00844984/step Wall: 55528.2, 0.00844984/step, 2.2885 hours remaining, 3881.890625 MB of memory 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 1851.5280 10411.3536 6842.2567 90.2031 -68038.0476 -586.6732 0.0000 0.0000 21951.8798 -27477.4995 310.2610 -49429.3794 -27307.5030 309.4100 -88.3494 -60.0487 312058.3691 -1.2142 -1.3297 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49025000 PRESSURE: 49025500 23.6688 -68.32 156.054 -68.32 -423.073 -12.5863 156.054 -12.5863 -572.379 GPRESSURE: 49025500 28.6233 44.233 214.972 -143.004 -405.832 -72.3881 70.8016 -114.284 -556.408 PRESSAVG: 49025500 33.6705 -32.6894 19.8559 -32.6894 -11.8568 -39.012 19.8559 -39.012 4.57468 GPRESSAVG: 49025500 32.7594 -31.7783 20.1621 -31.7407 -12.5488 -39.0641 19.5816 -39.9869 3.48979 TIMING: 49025500 CPU: 55532.4, 0.00844279/step Wall: 55532.4, 0.00844279/step, 2.28542 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49025500 1879.8958 10463.0935 6872.4540 70.3783 -68106.5794 -566.1756 0.0000 0.0000 21947.9849 -27438.9485 310.2060 -49386.9334 -27276.2561 310.0240 -323.9275 -311.2056 309641.2030 8.7961 7.9001 LDB: ============= START OF LOAD BALANCING ============== 55534.3 LDB: ============== END OF LOAD BALANCING =============== 55534.3 LDB: =============== DONE WITH MIGRATION ================ 55534.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55534.7 LDB: Largest compute 140 load 0.042059 is 14.0% of average load 0.301127 LDB: Average compute 0.010274 is 3.4% of average load 0.301127 LDB: TIME 55534.7 LOAD: AVG 0.301127 MAX 0.324843 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55534.7 LOAD: AVG 0.301127 MAX 0.324843 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55534.7 LOAD: AVG 0.301127 MAX 0.31724 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55534.7 LDB: =============== DONE WITH MIGRATION ================ 55534.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49026000 204.965 -122.295 -79.0713 -122.295 675.349 123.669 -79.0713 123.669 190.821 GPRESSURE: 49026000 157.761 35.7023 -72.6518 26.5062 770.05 124.168 -223.765 116.842 239.727 PRESSAVG: 49026000 2.09742 -16.0951 -27.0046 -16.0951 -1.25652 -5.32051 -27.0046 -5.32051 4.17633 GPRESSAVG: 49026000 2.46949 -19.2948 -26.3861 -17.6602 -2.60607 -7.09129 -27.8221 -3.07513 5.60717 TIMING: 49026000 CPU: 55536.6, 0.00841468/step Wall: 55536.6, 0.00841467/step, 2.27664 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49026000 1819.4521 10365.7181 6884.1765 91.9180 -67780.6342 -681.1031 0.0000 0.0000 21821.4309 -27479.0417 308.4173 -49300.4726 -27305.9744 309.7874 357.0448 389.1796 310748.7034 1.6724 1.8235 PRESSURE: 49026500 -331.588 4.29106 112.969 4.29106 -192.723 36.9089 112.969 36.9089 294.719 GPRESSURE: 49026500 -275.457 -5.77808 95.987 -176.565 -68.5256 -53.7623 338.268 67.5926 202.053 PRESSAVG: 49026500 14.6223 -50.054 0.0760621 -50.054 28.3718 60.9369 0.0760621 60.9369 10.9939 GPRESSAVG: 49026500 14.6227 -46.9792 -0.505555 -52.2025 29.1421 59.939 0.720515 59.7507 11.2885 TIMING: 49026500 CPU: 55540.8, 0.00837709/step Wall: 55540.8, 0.0083771/step, 2.26531 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49026500 1950.4893 10339.8850 6881.3023 80.8780 -67818.8178 -626.0908 0.0000 0.0000 21910.0210 -27282.3331 309.6694 -49192.3541 -27105.8248 309.7694 -76.5309 -47.3099 310374.4760 17.9960 18.3511 PRESSURE: 49027000 -139.125 252.45 24.8106 252.45 -539.033 -13.7282 24.8106 -13.7282 119.819 GPRESSURE: 49027000 -86.4341 191.018 -169.201 296.911 -377.897 57.3336 150.751 -222.616 21.1316 PRESSAVG: 49027000 18.6778 -25.3175 27.738 -25.3175 6.30778 0.319807 27.738 0.319807 -1.0522 GPRESSAVG: 49027000 18.9728 -25.3452 27.1992 -24.1381 5.7907 1.65418 25.578 2.12541 -1.92341 TIMING: 49027000 CPU: 55545, 0.00840404/step Wall: 55545, 0.00840404/step, 2.27143 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49027000 1873.8435 10441.3523 6889.1652 83.1687 -67804.0528 -800.3982 0.0000 0.0000 21994.0638 -27322.8575 310.8572 -49316.9213 -27150.8299 309.8091 -186.1134 -147.7333 310956.2520 7.9778 7.6134 LDB: ============= START OF LOAD BALANCING ============== 55547.8 LDB: ============== END OF LOAD BALANCING =============== 55547.8 LDB: =============== DONE WITH MIGRATION ================ 55547.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55548.1 LDB: Largest compute 145 load 0.041229 is 13.7% of average load 0.301421 LDB: Average compute 0.010264 is 3.4% of average load 0.301421 LDB: TIME 55548.1 LOAD: AVG 0.301421 MAX 0.326433 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55548.1 LOAD: AVG 0.301421 MAX 0.326433 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55548.1 LOAD: AVG 0.301421 MAX 0.316601 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55548.1 LDB: =============== DONE WITH MIGRATION ================ 55548.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49027500 -89.1002 70.2996 8.0632 70.2996 -1.29545 139.868 8.0632 139.868 311.509 GPRESSURE: 49027500 -121.895 19.7981 -57.2958 -14.2508 188.302 95.7487 37.6095 28.4224 193.1 PRESSAVG: 49027500 -17.8904 12.3163 46.4227 12.3163 73.3308 15.7887 46.4227 15.7887 -4.16371 GPRESSAVG: 49027500 -16.1402 11.6714 46.8675 12.3924 72.7904 14.5706 47.6787 14.3259 -4.1717 TIMING: 49027500 CPU: 55549.2, 0.00842933/step Wall: 55549.2, 0.00842933/step, 2.27709 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49027500 1847.8633 10351.9632 6906.6745 88.4280 -67893.4547 -566.7932 0.0000 0.0000 21862.5159 -27402.8030 308.9980 -49265.3189 -27228.8469 310.0643 73.7044 86.5022 310319.9613 17.0922 17.4928 PRESSURE: 49028000 65.4486 202.221 -210.04 202.221 191.012 -387.028 -210.04 -387.028 -6.27818 GPRESSURE: 49028000 144.627 320.387 -155.846 69.4521 294.274 -391.978 -162.091 -182.3 -113.579 PRESSAVG: 49028000 32.5397 -2.28675 -3.58042 -2.28675 -31.276 52.5977 -3.58042 52.5977 9.36683 GPRESSAVG: 49028000 33.7776 -4.22471 -4.11138 -0.914202 -30.9662 53.6705 -0.740526 53.5672 11.2134 TIMING: 49028000 CPU: 55553.4, 0.00841303/step Wall: 55553.4, 0.00841303/step, 2.27152 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49028000 1887.9595 10318.0258 6875.3070 79.0428 -67867.7029 -518.1242 0.0000 0.0000 21814.6189 -27410.8731 308.3210 -49225.4920 -27237.3331 310.0361 83.3941 108.4406 311036.1870 3.5435 4.6749 PRESSURE: 49028500 18.6819 -67.4955 145.071 -67.4955 73.2091 -91.4532 145.071 -91.4532 813.556 GPRESSURE: 49028500 85.7441 -2.76057 36.5793 159.859 105.592 36.2464 169.986 -247.649 770.081 PRESSAVG: 49028500 -10.4781 12.4446 72.3239 12.4446 32.0716 -22.2177 72.3239 -22.2177 -1.85836 GPRESSAVG: 49028500 -9.20725 14.1038 73.5323 11.7034 29.6313 -22.4748 72.2506 -25.0235 -1.31902 TIMING: 49028500 CPU: 55557.6, 0.00841715/step Wall: 55557.6, 0.00841715/step, 2.27146 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49028500 1844.0199 10271.6718 6892.2530 95.9148 -67883.3575 -493.5466 0.0000 0.0000 21966.5415 -27306.5029 310.4682 -49273.0445 -27135.4954 309.7571 301.8158 320.4722 310442.4257 6.5784 6.3683 LDB: ============= START OF LOAD BALANCING ============== 55561.3 LDB: ============== END OF LOAD BALANCING =============== 55561.3 LDB: =============== DONE WITH MIGRATION ================ 55561.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55561.6 LDB: Largest compute 3237 load 0.040824 is 13.6% of average load 0.300549 LDB: Average compute 0.010236 is 3.4% of average load 0.300549 LDB: TIME 55561.6 LOAD: AVG 0.300549 MAX 0.323808 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55561.6 LOAD: AVG 0.300549 MAX 0.323808 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55561.6 LOAD: AVG 0.300549 MAX 0.316146 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55561.6 LDB: =============== DONE WITH MIGRATION ================ 55561.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49029000 -110.86 -233.537 -209.951 -233.537 -333.35 434.807 -209.951 434.807 418.974 GPRESSURE: 49029000 -115.117 -206.534 -164.721 -319.773 -146.861 458.123 -414.884 470.989 284.988 PRESSAVG: 49029000 4.0954 24.9535 44.8419 24.9535 -7.58642 4.78181 44.8419 4.78181 33.9068 GPRESSAVG: 49029000 2.15399 22.8775 43.4552 29.4605 -6.74264 3 44.565 2.75373 34.0701 TIMING: 49029000 CPU: 55561.8, 0.00847076/step Wall: 55561.8, 0.00847076/step, 2.28475 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49029000 1841.2337 10368.1968 6862.4585 82.7322 -67800.1454 -679.7906 0.0000 0.0000 21942.4693 -27382.8456 310.1280 -49325.3149 -27218.8083 310.2198 -8.4117 7.6701 310936.6677 10.1386 9.8271 PRESSURE: 49029500 188.715 80.1765 277.895 80.1765 320.217 126.959 277.895 126.959 -427.026 GPRESSURE: 49029500 239.649 157.232 344.213 93.4894 251.885 19.5681 232.121 124.994 -334.77 PRESSAVG: 49029500 14.1737 51.2441 35.0557 51.2441 8.87835 62.1473 35.0557 62.1473 -12.6954 GPRESSAVG: 49029500 13.1817 51.7677 33.5967 51.1943 9.69861 64.0064 35.6566 61.6448 -11.3155 TIMING: 49029500 CPU: 55566, 0.0084123/step Wall: 55566, 0.0084123/step, 2.26782 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49029500 1909.4049 10294.2814 6859.3462 86.8882 -67885.1842 -652.0037 0.0000 0.0000 21944.5562 -27442.7109 310.1575 -49387.2671 -27279.6617 310.2841 27.3018 52.2546 310914.5543 3.4522 3.8550 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 149.911 -319.511 -232.112 -319.511 -126.745 89.6681 -232.112 89.6681 -167.472 GPRESSURE: 49030000 216.329 -185.889 -182.025 -473.758 -145.768 181.22 -316.395 -162.998 -139.444 PRESSAVG: 49030000 73.6008 -4.32618 64.3597 -4.32618 -72.4877 98.0638 64.3597 98.0638 22.0964 GPRESSAVG: 49030000 74.3369 -4.67047 63.46 -4.69185 -70.5375 98.6615 63.7512 98.6014 21.0629 TIMING: 49030000 CPU: 55570.3, 0.00851877/step Wall: 55570.3, 0.00851877/step, 2.29533 hours remaining, 3881.890625 MB of memory 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 1903.4754 10365.4147 6869.4070 74.0998 -68064.1559 -577.6356 0.0000 0.0000 21917.8265 -27511.5680 309.7797 -49429.3945 -27340.3157 309.9823 -48.1018 -22.9611 311356.3264 7.7365 8.2874 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49030000 LDB: ============= START OF LOAD BALANCING ============== 55574.8 LDB: ============== END OF LOAD BALANCING =============== 55574.8 LDB: =============== DONE WITH MIGRATION ================ 55574.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55575.2 LDB: Largest compute 3192 load 0.040372 is 13.4% of average load 0.300847 LDB: Average compute 0.010286 is 3.4% of average load 0.300847 LDB: TIME 55575.2 LOAD: AVG 0.300847 MAX 0.327354 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55575.2 LOAD: AVG 0.300847 MAX 0.327354 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55575.2 LOAD: AVG 0.300847 MAX 0.31694 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55575.2 LDB: =============== DONE WITH MIGRATION ================ 55575.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49030500 -666.247 380.928 -55.6438 380.928 73.7442 -261.828 -55.6438 -261.828 -355.243 GPRESSURE: 49030500 -614.4 259.89 -196.316 319.992 140.287 -372.731 -14.1825 -67.6806 -393.443 PRESSAVG: 49030500 10.0667 -4.56466 -1.01123 -4.56466 4.9247 35.6937 -1.01123 35.6937 -14.9354 GPRESSAVG: 49030500 10.1853 -3.72334 -0.9649 -6.59662 3.81493 35.1105 -0.757484 37.238 -13.2409 TIMING: 49030500 CPU: 55574.6, 0.00849047/step Wall: 55574.6, 0.00849048/step, 2.28653 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49030500 1881.5087 10382.3965 6862.7311 88.5135 -68298.8826 -485.5651 0.0000 0.0000 21896.5732 -27672.7247 309.4793 -49569.2979 -27495.4018 309.1891 -315.9152 -289.1854 311123.4677 0.0187 0.2531 PRESSURE: 49031000 284.836 62.2169 -25.6058 62.2169 -122.099 223.914 -25.6058 223.914 99.9935 GPRESSURE: 49031000 280.704 -34.4047 19.7899 -3.14545 -90.4155 187.846 390.97 154.696 140.539 PRESSAVG: 49031000 16.4756 66.0436 22.2703 66.0436 -29.9185 -19.1312 22.2703 -19.1312 -22.5341 GPRESSAVG: 49031000 16.8157 63.7789 22.7631 66.829 -29.1501 -19.3972 23.7301 -20.4111 -22.4668 TIMING: 49031000 CPU: 55578.8, 0.00843375/step Wall: 55578.8, 0.00843375/step, 2.27009 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49031000 1859.7987 10371.9265 6921.8413 91.1216 -68089.2311 -565.8796 0.0000 0.0000 21842.8817 -27567.5409 308.7205 -49410.4226 -27396.1964 308.0115 87.5769 110.2757 311492.3672 -11.9923 -11.6004 PRESSURE: 49031500 183.299 200.14 38.0713 200.14 -39.2826 29.9441 38.0713 29.9441 -95.4234 GPRESSURE: 49031500 241.869 280.387 -57.8591 140.198 -60.8255 38.3621 149.773 72.2168 -105.965 PRESSAVG: 49031500 -33.1165 53.5735 31.8309 53.5735 38.6993 5.11971 31.8309 5.11971 -1.89791 GPRESSAVG: 49031500 -32.8318 51.7378 31.5703 54.1756 37.8268 5.1945 32.2435 3.25606 -3.00034 TIMING: 49031500 CPU: 55583, 0.00843389/step Wall: 55583, 0.00843389/step, 2.26895 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49031500 1845.9820 10326.3428 6859.6228 85.3957 -67974.8861 -665.3675 0.0000 0.0000 21959.1158 -27563.7945 310.3633 -49522.9103 -27386.5703 309.1879 16.1978 25.0263 311171.8305 1.2283 0.6649 LDB: ============= START OF LOAD BALANCING ============== 55588.3 LDB: ============== END OF LOAD BALANCING =============== 55588.3 LDB: =============== DONE WITH MIGRATION ================ 55588.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55588.7 LDB: Largest compute 1260 load 0.041304 is 13.8% of average load 0.300148 LDB: Average compute 0.010267 is 3.4% of average load 0.300148 LDB: TIME 55588.7 LOAD: AVG 0.300148 MAX 0.320775 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55588.7 LOAD: AVG 0.300148 MAX 0.320775 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55588.7 LOAD: AVG 0.300148 MAX 0.316517 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55588.7 LDB: =============== DONE WITH MIGRATION ================ 55588.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49032000 -34.1012 14.551 -455.181 14.551 -370.076 249.319 -455.181 249.319 330.029 GPRESSURE: 49032000 112.247 62.0044 -418.394 -38.5382 -393.01 371.579 -384.449 356.411 206.04 PRESSAVG: 49032000 3.90256 14.9861 26.7353 14.9861 -20.1461 -21.2585 26.7353 -21.2585 8.09491 GPRESSAVG: 49032000 3.60387 16.0601 29.0972 16.5702 -21.6222 -24.3193 27.4465 -22.2791 9.27737 TIMING: 49032000 CPU: 55587.2, 0.00843624/step Wall: 55587.2, 0.00843624/step, 2.26841 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49032000 1860.8562 10237.2042 6819.6641 81.1606 -67814.9902 -618.2629 0.0000 0.0000 21909.7730 -27524.5950 309.6659 -49434.3679 -27347.5294 309.0996 -24.7161 -24.9074 311059.2407 -2.7162 -2.9137 PRESSURE: 49032500 160.162 278.355 283.957 278.355 7.98222 -8.40112 283.957 -8.40112 -35.69 GPRESSURE: 49032500 139.154 292.889 208.384 363.589 40.2033 -110.938 61.1991 88.8857 -1.64416 PRESSAVG: 49032500 35.3763 5.69535 21.3892 5.69535 -46.5018 -10.6876 21.3892 -10.6876 5.16091 GPRESSAVG: 49032500 33.7946 6.37425 19.8575 3.50056 -45.7921 -10.9414 23.0422 -9.28093 3.93623 TIMING: 49032500 CPU: 55591.4, 0.00844086/step Wall: 55591.4, 0.00844086/step, 2.26848 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49032500 1843.3024 10266.7749 6870.9385 91.3458 -68175.9182 -364.4593 0.0000 0.0000 22012.3184 -27455.6976 311.1152 -49468.0160 -27274.6249 309.0748 44.1515 59.2376 310434.2122 -1.9882 -2.6871 PRESSURE: 49033000 -346.124 117.407 321.274 117.407 -320.943 88.7597 321.274 88.7597 312.776 GPRESSURE: 49033000 -344.889 205.242 272.558 40.1332 -204.239 86.7857 198.991 -105.908 219.063 PRESSAVG: 49033000 72.8748 20.8709 49.6651 20.8709 -99.6111 -42.0553 49.6651 -42.0552 15.4082 GPRESSAVG: 49033000 74.0071 20.8575 50.4731 18.5562 -100.472 -44.741 48.7047 -43.2375 15.5454 TIMING: 49033000 CPU: 55595.6, 0.00842698/step Wall: 55595.6, 0.00842698/step, 2.26358 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49033000 1910.1073 10399.8299 6859.5863 85.6010 -67794.3031 -587.8616 0.0000 0.0000 22024.5197 -27102.5204 311.2877 -49127.0402 -26927.4913 310.3048 -118.0972 -110.0217 310388.9624 -3.7760 -3.6400 PRESSURE: 49033500 98.4965 91.4193 -100.449 91.4193 -169.186 269.352 -100.449 269.352 -481.313 GPRESSURE: 49033500 71.8123 105.546 -102.723 30.6473 -181.187 403.718 -182.009 351.689 -383.116 PRESSAVG: 49033500 10.424 24.6138 21.4561 24.6138 -27.4218 17.5452 21.4561 17.5452 -3.13779 GPRESSAVG: 49033500 10.6363 24.5425 19.1396 25.6107 -28.0953 18.2721 21.5677 19.4698 -2.80193 TIMING: 49033500 CPU: 55599.8, 0.00842563/step Wall: 55599.8, 0.00842563/step, 2.26205 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49033500 1882.7975 10200.5340 6864.9240 74.5025 -67491.5156 -811.6997 0.0000 0.0000 22092.8220 -27187.6353 312.2531 -49280.4573 -27011.3016 311.7128 -184.0007 -164.1637 311109.1939 -6.7119 -6.7536 LDB: ============= START OF LOAD BALANCING ============== 55601.8 LDB: ============== END OF LOAD BALANCING =============== 55601.8 LDB: =============== DONE WITH MIGRATION ================ 55601.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55602.2 LDB: Largest compute 2961 load 0.046266 is 15.4% of average load 0.300115 LDB: Average compute 0.010257 is 3.4% of average load 0.300115 LDB: TIME 55602.2 LOAD: AVG 0.300115 MAX 0.330845 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55602.2 LOAD: AVG 0.300115 MAX 0.330845 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55602.2 LOAD: AVG 0.300115 MAX 0.316441 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55602.2 LDB: =============== DONE WITH MIGRATION ================ 55602.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49034000 33.1488 68.1112 214.858 68.1112 432.279 250.939 214.858 250.939 703.604 GPRESSURE: 49034000 126.424 -93.6635 169.304 -114.553 499.557 278.657 -16.0007 165.698 560.444 PRESSAVG: 49034000 25.4947 -45.2867 47.1356 -45.2867 -35.2417 13.6782 47.1356 13.6782 9.95814 GPRESSAVG: 49034000 24.0743 -44.3469 49.8054 -45.9913 -34.3961 16.6165 47.1032 11.9088 11.6249 TIMING: 49034000 CPU: 55604.1, 0.00847947/step Wall: 55604.1, 0.00847948/step, 2.27533 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49034000 1874.1676 10319.9290 6810.0587 90.0151 -67892.7358 -459.8686 0.0000 0.0000 21997.5203 -27260.9137 310.9061 -49258.4340 -27085.2212 310.6733 389.6772 395.4749 310071.2093 0.0704 0.4344 PRESSURE: 49034500 321.458 221.427 80.6793 221.427 -181.167 71.318 80.6793 71.318 396.896 GPRESSURE: 49034500 238.172 30.7936 52.8414 200.423 -85.5552 -184.254 140.571 100.166 458.167 PRESSAVG: 49034500 3.0592 -12.7751 -31.7562 -12.7751 19.754 21.7878 -31.7562 21.7878 -21.3678 GPRESSAVG: 49034500 4.03986 -12.955 -33.6173 -13.0086 19.2134 21.6916 -31.3057 23.1611 -21.5314 TIMING: 49034500 CPU: 55608.3, 0.00845113/step Wall: 55608.3, 0.00845113/step, 2.26655 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49034500 1801.7905 10278.9824 6801.1025 90.9279 -67958.4922 -494.5517 0.0000 0.0000 21987.0139 -27493.2267 310.7576 -49480.2407 -27321.4135 309.6681 179.0622 203.5947 310563.8768 0.4818 0.5740 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 -492.37 166.254 423.583 166.254 -692.349 189.419 423.583 189.419 -441.496 GPRESSURE: 49035000 -493.573 190.118 249.96 97.0498 -752.452 -28.8465 578.907 452.256 -362.005 PRESSAVG: 49035000 6.32538 21.1491 -8.98575 21.1491 13.8745 34.4506 -8.98575 34.4506 19.0154 GPRESSAVG: 49035000 4.12862 20.4241 -10.1076 22.7911 13.0526 32.9616 -8.42019 34.4454 18.6042 TIMING: 49035000 CPU: 55612.5, 0.00844681/step Wall: 55612.5, 0.00844681/step, 2.26421 hours remaining, 3881.890625 MB of memory 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 1867.1281 10443.1329 6837.7216 83.2640 -67789.3535 -879.3046 0.0000 0.0000 21934.0017 -27503.4097 310.0083 -49437.4114 -27335.7972 308.6117 -542.0716 -536.0100 311007.0077 13.0717 11.9285 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49035000 LDB: ============= START OF LOAD BALANCING ============== 55615.4 LDB: ============== END OF LOAD BALANCING =============== 55615.4 LDB: =============== DONE WITH MIGRATION ================ 55615.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55615.7 LDB: Largest compute 2961 load 0.044665 is 14.8% of average load 0.300867 LDB: Average compute 0.010294 is 3.4% of average load 0.300867 LDB: TIME 55615.7 LOAD: AVG 0.300867 MAX 0.327728 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55615.7 LOAD: AVG 0.300867 MAX 0.327728 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55615.7 LOAD: AVG 0.300867 MAX 0.317018 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55615.7 LDB: =============== DONE WITH MIGRATION ================ 55615.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49035500 614.901 204.532 -13.5138 204.532 -12.0594 209.654 -13.5138 209.654 562.542 GPRESSURE: 49035500 499.146 266.687 65.6235 135.479 127.746 83.6617 -43.2928 143.98 624.354 PRESSAVG: 49035500 -2.02956 -22.6659 1.14922 -22.6659 -33.938 -1.81083 1.14922 -1.81083 0.738835 GPRESSAVG: 49035500 -2.79852 -22.2699 2.76815 -18.9848 -33.2538 -0.6871 -0.280194 -3.0276 0.865678 TIMING: 49035500 CPU: 55616.8, 0.00843123/step Wall: 55616.8, 0.00843123/step, 2.25887 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49035500 1828.6606 10252.2948 6801.6898 88.0423 -67815.6346 -566.1945 0.0000 0.0000 21842.4832 -27568.6585 308.7148 -49411.1417 -27392.6482 308.7151 388.4612 417.0822 310209.9661 -11.7429 -11.7289 PRESSURE: 49036000 15.7236 25.0388 151.146 25.0388 -18.4872 285.222 151.146 285.222 -52.5092 GPRESSURE: 49036000 82.405 207.03 92.7821 87.7361 99.2103 284.393 34.7594 303.027 -97.8166 PRESSAVG: 49036000 -2.83166 -40.9684 7.2558 -40.9684 38.0655 -27.039 7.2558 -27.039 -11.7389 GPRESSAVG: 49036000 -4.59535 -41.0528 6.79559 -41.967 36.4585 -28.3673 9.35969 -27.4358 -11.7957 TIMING: 49036000 CPU: 55621, 0.00844344/step Wall: 55621, 0.00844344/step, 2.26097 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49036000 1837.2060 10340.1917 6843.5142 80.4829 -67508.8678 -695.9163 0.0000 0.0000 21833.5321 -27269.8573 308.5883 -49103.3894 -27100.7119 309.9326 -18.4243 27.9329 311723.1744 7.8317 6.6891 PRESSURE: 49036500 191.713 255.806 -100.548 255.806 -228.845 -229.995 -100.548 -229.995 -357.943 GPRESSURE: 49036500 81.7505 226.801 -92.5508 224.6 -248.653 -216.541 -109.842 -383.079 -164.387 PRESSAVG: 49036500 -32.7175 -73.6124 15.5667 -73.6124 20.1513 -100.147 15.5667 -100.147 4.15526 GPRESSAVG: 49036500 -33.7403 -74.242 14.8356 -74.1914 20.7349 -98.9464 14.9505 -98.6861 5.95074 TIMING: 49036500 CPU: 55625.2, 0.00846374/step Wall: 55625.2, 0.00846374/step, 2.26523 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49036500 1860.1076 10495.6779 6833.1796 87.2612 -67834.5090 -601.2652 0.0000 0.0000 21980.7166 -27178.8312 310.6686 -49159.5479 -27012.1423 310.6793 -131.6916 -110.4298 309898.3302 -2.8036 -2.3516 LDB: ============= START OF LOAD BALANCING ============== 55628.9 LDB: ============== END OF LOAD BALANCING =============== 55628.9 LDB: =============== DONE WITH MIGRATION ================ 55628.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55629.2 LDB: Largest compute 140 load 0.041924 is 14.0% of average load 0.300281 LDB: Average compute 0.010260 is 3.4% of average load 0.300281 LDB: TIME 55629.2 LOAD: AVG 0.300281 MAX 0.324138 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55629.2 LOAD: AVG 0.300281 MAX 0.324138 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55629.2 LOAD: AVG 0.300281 MAX 0.316721 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55629.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 55629.2 PRESSURE: 49037000 -75.7168 15.8689 138.164 15.8689 -572.171 -444.935 138.164 -444.935 388.258 GPRESSURE: 49037000 -54.5971 -120.101 147.845 107.875 -404.016 -429.024 98.8227 -156.273 266.55 PRESSAVG: 49037000 20.4429 -66.2807 -3.12507 -66.2807 -26.0462 -15.8804 -3.12507 -15.8804 -11.5376 GPRESSAVG: 49037000 21.5684 -67.1531 -2.23563 -63.6617 -27.8159 -17.9978 -1.36191 -17.2209 -12.3751 TIMING: 49037000 CPU: 55629.4, 0.00840981/step Wall: 55629.4, 0.00840981/step, 2.24962 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49037000 1864.2100 10311.3445 6862.0867 79.3459 -67906.3707 -571.0793 0.0000 0.0000 21884.0384 -27476.4244 309.3022 -49360.4628 -27315.8263 310.3156 -86.5434 -64.0211 311326.2238 -5.7136 -6.2075 PRESSURE: 49037500 -464.456 300.397 -366.89 300.397 394.637 282.556 -366.89 282.556 321.755 GPRESSURE: 49037500 -446.862 326.844 -293.019 167.075 422.063 193.757 -213.782 193.978 401.996 PRESSAVG: 49037500 77.4869 3.24615 63.9812 3.24615 -20.3187 -48.8065 63.9812 -48.8065 -2.30964 GPRESSAVG: 49037500 77.7443 2.66812 63.7578 3.42377 -19.6853 -49.2357 62.0342 -48.194 -3.25713 TIMING: 49037500 CPU: 55633.6, 0.00839344/step Wall: 55633.6, 0.00839344/step, 2.24408 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49037500 1871.7450 10364.3212 6853.1157 89.0692 -67982.1063 -498.2530 0.0000 0.0000 22024.1589 -27277.9492 311.2826 -49302.1081 -27110.0885 310.0319 83.9790 125.7323 309752.8667 18.2862 18.2673 PRESSURE: 49038000 -174.35 -145.346 -384.945 -145.346 284.16 -44.7237 -384.945 -44.7237 -337.473 GPRESSURE: 49038000 -246.026 -130.127 -306.045 -72.4916 275.84 -81.5669 -330.468 -108.527 -146.104 PRESSAVG: 49038000 -65.8644 -17.9978 57.2854 -17.9978 52.9992 -22.8948 57.2854 -22.8948 -9.78575 GPRESSAVG: 49038000 -65.7242 -18.3651 55.8765 -15.7987 53.797 -21.8623 57.8386 -23.3574 -10.6851 TIMING: 49038000 CPU: 55637.8, 0.00839688/step Wall: 55637.8, 0.00839688/step, 2.24383 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49038000 1846.6419 10381.9245 6781.1470 84.4034 -67658.1539 -668.9470 0.0000 0.0000 21952.1322 -27280.8520 310.2646 -49232.9842 -27110.5001 310.4884 -75.8876 -38.7631 312032.1862 -7.5503 -7.5375 LDB: ============= START OF LOAD BALANCING ============== 55642.3 LDB: ============== END OF LOAD BALANCING =============== 55642.3 LDB: =============== DONE WITH MIGRATION ================ 55642.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55642.6 LDB: Largest compute 3033 load 0.043075 is 14.3% of average load 0.300671 LDB: Average compute 0.010244 is 3.4% of average load 0.300671 LDB: TIME 55642.6 LOAD: AVG 0.300671 MAX 0.32249 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55642.6 LOAD: AVG 0.300671 MAX 0.32249 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55642.6 LOAD: AVG 0.300671 MAX 0.317068 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55642.6 LDB: =============== DONE WITH MIGRATION ================ 55642.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49038500 144.237 -12.006 -21.6036 -12.006 -461.802 199.979 -21.6036 199.979 -103.053 GPRESSURE: 49038500 319.984 -126 224.202 147.425 -431.279 45.8963 -266.378 217.971 -211.635 PRESSAVG: 49038500 39.2712 -28.4751 2.37476 -28.4751 -49.1096 3.82624 2.37476 3.82624 -7.90945 GPRESSAVG: 49038500 39.3811 -26.4943 3.78661 -27.8514 -50.2551 1.60744 1.54392 4.98519 -7.06291 TIMING: 49038500 CPU: 55642, 0.00841512/step Wall: 55642, 0.00841512/step, 2.24754 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49038500 1900.2639 10230.4808 6863.0751 80.8753 -67396.5456 -752.8533 0.0000 0.0000 22032.0748 -27042.6290 311.3945 -49074.7038 -26875.8791 311.3413 -140.2062 -107.6435 311199.7576 -5.9160 -5.9790 PRESSURE: 49039000 -409.593 -272.244 173.416 -272.244 103.948 -189.187 173.416 -189.187 -293.805 GPRESSURE: 49039000 -373.703 -201.345 69.9754 -266.627 201.45 -236.245 126.063 -279.659 -348.432 PRESSAVG: 49039000 26.0176 -13.0127 -30.1403 -13.0127 -38.3633 -2.99237 -30.1403 -2.99237 0.0740167 GPRESSAVG: 49039000 24.6257 -13.1438 -30.599 -11.2523 -37.6563 -2.15799 -28.2475 -3.57239 -0.422379 TIMING: 49039000 CPU: 55646.2, 0.00844881/step Wall: 55646.2, 0.00844881/step, 2.25536 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49039000 1869.7732 10260.0727 6788.4012 76.3485 -67848.6082 -682.4187 0.0000 0.0000 22162.1448 -27374.2866 313.2328 -49536.4314 -27200.8420 310.7803 -199.8166 -173.5616 309990.6562 -4.0906 -4.4843 PRESSURE: 49039500 427.885 -6.32599 -32.5713 -6.32599 170.571 114.304 -32.5713 114.304 -5.09403 GPRESSURE: 49039500 457.889 -200.906 -121.417 123.383 260.939 43.031 -147.372 154.381 -70.9474 PRESSAVG: 49039500 13.4182 -68.1056 12.1073 -68.1056 0.657806 6.88644 12.1073 6.88644 -8.10712 GPRESSAVG: 49039500 14.5911 -68.8958 10.0398 -69.7797 -0.473267 4.76168 12.827 9.72835 -6.34459 TIMING: 49039500 CPU: 55650.5, 0.00842484/step Wall: 55650.5, 0.00842483/step, 2.24779 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49039500 1849.3404 10382.2541 6839.8600 80.3137 -67745.4031 -655.2740 0.0000 0.0000 21872.2825 -27376.6264 309.1360 -49248.9089 -27204.0015 309.4363 197.7872 215.9603 309927.8401 1.9896 2.5911 LDB: ============= START OF LOAD BALANCING ============== 55655.8 LDB: ============== END OF LOAD BALANCING =============== 55655.8 LDB: =============== DONE WITH MIGRATION ================ 55655.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55656.2 LDB: Largest compute 1194 load 0.042550 is 14.2% of average load 0.300639 LDB: Average compute 0.010254 is 3.4% of average load 0.300639 LDB: TIME 55656.2 LOAD: AVG 0.300639 MAX 0.323619 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55656.2 LOAD: AVG 0.300639 MAX 0.323619 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55656.2 LOAD: AVG 0.300639 MAX 0.317093 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55656.2 LDB: =============== DONE WITH MIGRATION ================ 55656.2 Info: useSync: 1 useProxySync: 0 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 -140.486 28.936 37.0506 28.936 -131.467 -184.851 37.0506 -184.851 -192.199 GPRESSURE: 49040000 -168.674 -240.583 -70.7267 -68.948 -217.507 -40.2789 -4.55591 -130.83 -31.4781 PRESSAVG: 49040000 -19.5893 5.18086 -90.4929 5.18086 -44.0066 -2.05076 -90.4929 -2.05076 9.54954 GPRESSAVG: 49040000 -16.7844 4.57066 -91.8748 5.13553 -43.5615 -0.348666 -90.6297 -5.4675 9.29231 TIMING: 49040000 CPU: 55654.8, 0.00866156/step Wall: 55654.8, 0.00866156/step, 2.30975 hours remaining, 3881.890625 MB of memory 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 1863.4203 10349.8056 6861.1761 86.5519 -67733.3769 -504.2292 0.0000 0.0000 22064.0291 -27012.6232 311.8461 -49076.6524 -26831.1226 310.6296 -154.7173 -139.2197 310681.7373 -18.0154 -17.0179 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49040000 PRESSURE: 49040500 -172.475 70.0066 350.314 70.0066 220.286 38.3082 350.314 38.3082 257.917 GPRESSURE: 49040500 -33.0634 270.129 381.605 89.9767 185.174 -31.043 438.279 236.557 167.718 PRESSAVG: 49040500 1.09938 2.54337 -84.7562 2.54337 0.920268 -17.4811 -84.7562 -17.4811 1.16005 GPRESSAVG: 49040500 0.433085 1.24194 -83.535 2.51097 -0.684816 -17.8629 -82.5817 -19.8513 3.00077 TIMING: 49040500 CPU: 55659, 0.00850102/step Wall: 55659, 0.00850102/step, 2.26576 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49040500 1876.0822 10360.6914 6813.5907 93.0120 -67783.2013 -593.4360 0.0000 0.0000 21998.3484 -27234.9126 310.9178 -49233.2610 -27061.9565 310.8557 101.9092 106.6095 310937.4457 1.0599 0.9163 PRESSURE: 49041000 382.104 -614.13 -4.91247 -614.13 -143.6 23.7912 -4.91247 23.7912 357.364 GPRESSURE: 49041000 380.953 -654.678 -101.13 -338.604 -61.0472 -36.1793 239.564 153.295 326.715 PRESSAVG: 49041000 44.6674 -23.9986 -11.6944 -23.9986 -45.2944 50.6559 -11.6943 50.6559 -0.546604 GPRESSAVG: 49041000 45.015 -24.2271 -9.79396 -21.7944 -44.9926 52.1123 -13.7169 50.7881 -0.497343 TIMING: 49041000 CPU: 55663.2, 0.00841373/step Wall: 55663.2, 0.00841373/step, 2.24132 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49041000 1866.2086 10348.8376 6848.1081 82.7555 -67852.0267 -514.8438 0.0000 0.0000 22046.9055 -27174.0551 311.6041 -49220.9606 -27008.2751 311.2813 198.6225 215.5403 310707.3042 -0.3912 -0.1583 PRESSURE: 49041500 270.592 137.048 -260.597 137.048 -101.398 -152.542 -260.597 -152.542 71.1329 GPRESSURE: 49041500 182.379 73.9165 -29.1749 128.499 -119.153 -329.583 -508.585 -86.5649 260.507 PRESSAVG: 49041500 48.2418 -38.4519 -1.1807 -38.4519 34.1796 53.9749 -1.1807 53.9749 23.0634 GPRESSAVG: 49041500 49.5195 -37.4198 -0.0847031 -37.1471 34.9902 52.6258 -2.48502 54.9444 22.9246 TIMING: 49041500 CPU: 55667.4, 0.00839432/step Wall: 55667.4, 0.00839432/step, 2.23499 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49041500 1798.5152 10371.7035 6809.8024 84.0176 -67703.9526 -566.1162 0.0000 0.0000 21687.9349 -27518.0953 306.5305 -49206.0302 -27347.8075 310.1852 80.1090 107.9111 310830.6100 35.1616 35.8114 LDB: ============= START OF LOAD BALANCING ============== 55669.4 LDB: ============== END OF LOAD BALANCING =============== 55669.4 LDB: =============== DONE WITH MIGRATION ================ 55669.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55669.7 LDB: Largest compute 1150 load 0.042044 is 14.0% of average load 0.300633 LDB: Average compute 0.010251 is 3.4% of average load 0.300633 LDB: TIME 55669.7 LOAD: AVG 0.300633 MAX 0.321975 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55669.7 LOAD: AVG 0.300633 MAX 0.321975 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55669.7 LOAD: AVG 0.300633 MAX 0.317131 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55669.7 LDB: =============== DONE WITH MIGRATION ================ 55669.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49042000 -667.925 -508.994 -220.927 -508.994 -71.0363 -391.191 -220.927 -391.191 -404.275 GPRESSURE: 49042000 -501.569 -504.161 -275.755 -433.058 -148.077 -373.207 -34.3116 -188.543 -389.768 PRESSAVG: 49042000 -34.1901 -52.1408 -74.2534 -52.1408 5.44538 -6.91405 -74.2534 -6.91405 7.10759 GPRESSAVG: 49042000 -35.8675 -50.9646 -75.2971 -50.6935 5.59221 -7.33659 -72.11 -7.39705 6.88554 TIMING: 49042000 CPU: 55671.7, 0.00844074/step Wall: 55671.7, 0.00844074/step, 2.24617 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49042000 1871.1376 10301.7715 6839.0392 76.4406 -67970.3338 -522.3642 0.0000 0.0000 21740.2372 -27664.0720 307.2697 -49404.3092 -27492.0795 308.6278 -381.0785 -346.4713 310670.8474 -7.2124 -7.7966 PRESSURE: 49042500 -581.019 199.661 24.5021 199.661 -69.5582 411.945 24.5021 411.945 -344.164 GPRESSURE: 49042500 -545.631 178.536 45.0017 205.982 -257.535 371.68 120.615 309.274 -166.553 PRESSAVG: 49042500 -3.183 -59.1659 2.20762 -59.1659 43.7925 -22.242 2.20762 -22.242 4.45725 GPRESSAVG: 49042500 -2.76839 -60.6716 1.47799 -59.9069 43.8335 -22.7766 0.601458 -23.5687 3.95793 TIMING: 49042500 CPU: 55675.9, 0.00842039/step Wall: 55675.9, 0.00842039/step, 2.23959 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49042500 1924.2918 10326.5270 6799.7617 88.8336 -67590.8482 -749.4661 0.0000 0.0000 21831.0545 -27369.8458 308.5533 -49200.9003 -27198.6955 309.6942 -331.5806 -323.2395 309747.7957 15.0223 15.0077 PRESSURE: 49043000 -122.403 -91.4083 143.872 -91.4083 -119.148 95.2733 143.872 95.2733 -285.911 GPRESSURE: 49043000 -227.154 -164.292 118.589 48.8151 -21.9241 269.212 282.466 134.51 -172.502 PRESSAVG: 49043000 57.2317 -84.7647 -39.2266 -84.7647 8.33183 20.3412 -39.2266 20.3412 -48.3284 GPRESSAVG: 49043000 57.1251 -85.3636 -39.6828 -81.757 9.05365 22.812 -38.3957 20.4018 -46.4741 TIMING: 49043000 CPU: 55680.1, 0.00846199/step Wall: 55680.1, 0.00846199/step, 2.24948 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49043000 1865.1568 10413.6188 6822.4163 95.7616 -67604.2476 -710.1488 0.0000 0.0000 22099.9669 -27017.4760 312.3540 -49117.4429 -26852.3479 311.3264 -175.8205 -140.5268 309747.3284 5.7450 6.5682 LDB: ============= START OF LOAD BALANCING ============== 55682.9 LDB: ============== END OF LOAD BALANCING =============== 55682.9 LDB: =============== DONE WITH MIGRATION ================ 55682.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55683.3 LDB: Largest compute 1282 load 0.043473 is 14.5% of average load 0.299752 LDB: Average compute 0.010286 is 3.4% of average load 0.299752 LDB: TIME 55683.3 LOAD: AVG 0.299752 MAX 0.321086 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55683.3 LOAD: AVG 0.299752 MAX 0.321086 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55683.3 LOAD: AVG 0.299752 MAX 0.315962 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55683.3 LDB: =============== DONE WITH MIGRATION ================ 55683.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49043500 29.7542 130.068 -392.3 130.068 68.2063 -105.118 -392.3 -105.118 -532.287 GPRESSURE: 49043500 -83.1905 32.7646 -365.558 164.003 95.5941 -49.9649 -304.648 43.6967 -369.795 PRESSAVG: 49043500 -22.3603 -44.4396 -16.991 -44.4396 -7.62956 48.5495 -16.991 48.5495 6.09826 GPRESSAVG: 49043500 -23.0926 -43.9885 -16.1782 -46.8156 -8.79306 46.7017 -18.3634 48.853 7.16613 TIMING: 49043500 CPU: 55684.3, 0.00849201/step Wall: 55684.3, 0.008492/step, 2.25628 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49043500 1892.9172 10346.8160 6758.2515 92.6939 -67436.0980 -725.9150 0.0000 0.0000 22068.4493 -27002.8851 311.9086 -49071.3344 -26830.3009 311.6781 -144.7756 -119.1305 310519.5135 -7.9639 -8.2398 PRESSURE: 49044000 857.059 24.0506 122.623 24.0506 33.7836 -539.188 122.623 -539.188 -80.9877 GPRESSURE: 49044000 815.942 -273.152 133.612 -154.101 201.216 -416.211 -78.1319 -387.902 -71.0279 PRESSAVG: 49044000 -59.5555 58.6087 4.7801 58.6087 82.4334 22.5943 4.7801 22.5943 3.31318 GPRESSAVG: 49044000 -59.1654 61.0619 3.98143 58.2076 81.7426 22.3294 4.78462 22.3486 3.8483 TIMING: 49044000 CPU: 55688.6, 0.00852328/step Wall: 55688.6, 0.00852328/step, 2.2634 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49044000 1825.5774 10205.8606 6821.9184 82.9298 -67559.6562 -629.0009 0.0000 0.0000 22132.9447 -27119.4260 312.8201 -49252.3708 -26949.5707 311.5572 269.9517 315.3767 310446.4843 8.7304 8.8085 PRESSURE: 49044500 114.609 247.28 127.943 247.28 -337.25 40.6893 127.943 40.6893 17.6006 GPRESSURE: 49044500 207.579 337.543 3.51743 282.86 -291.487 216.735 102.583 -49.812 -106.663 PRESSAVG: 49044500 -10.3432 13.3659 18.0191 13.3659 25.6872 4.30184 18.0191 4.30184 -4.3296 GPRESSAVG: 49044500 -9.11958 10.9806 17.4439 13.7679 25.1937 4.00179 19.0844 3.91667 -5.86853 TIMING: 49044500 CPU: 55692.8, 0.00848691/step Wall: 55692.8, 0.00848691/step, 2.25257 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49044500 1862.6933 10349.0927 6813.7365 97.6503 -67611.8269 -819.8559 0.0000 0.0000 21971.4323 -27337.0777 310.5374 -49308.5100 -27165.4413 311.0394 -68.3465 -63.5239 310499.7332 3.6715 3.4019 LDB: ============= START OF LOAD BALANCING ============== 55696.5 LDB: ============== END OF LOAD BALANCING =============== 55696.5 LDB: =============== DONE WITH MIGRATION ================ 55696.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55696.9 LDB: Largest compute 1194 load 0.041843 is 14.0% of average load 0.299054 LDB: Average compute 0.010230 is 3.4% of average load 0.299054 LDB: TIME 55696.9 LOAD: AVG 0.299054 MAX 0.32539 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55696.9 LOAD: AVG 0.299054 MAX 0.32539 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55696.9 LOAD: AVG 0.299054 MAX 0.315433 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55696.9 LDB: =============== DONE WITH MIGRATION ================ 55696.9 Info: useSync: 1 useProxySync: 0 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 394.875 45.7868 -84.6602 45.7868 -172.573 -213.169 -84.6602 -213.169 81.2481 GPRESSURE: 49045000 386.725 167.626 29.363 224.171 -29.6408 -235.173 -23.3699 43.4943 12.3512 PRESSAVG: 49045000 -65.5684 -50.4255 50.958 -50.4255 22.2031 -9.95482 50.958 -9.95482 7.97994 GPRESSAVG: 49045000 -67.0436 -46.9302 52.4077 -52.1789 22.9438 -8.67015 52.636 -7.06213 8.38649 TIMING: 49045000 CPU: 55697.1, 0.00851554/step Wall: 55697.1, 0.00851555/step, 2.25899 hours remaining, 3881.890625 MB of memory 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 1841.7895 10351.6165 6877.3282 86.3956 -67496.4579 -575.2598 0.0000 0.0000 21836.2554 -27078.3325 308.6268 -48914.5879 -26910.4065 310.0956 101.1832 123.1453 311782.4245 -11.7951 -11.9044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49045000 PRESSURE: 49045500 -431.207 230.862 -1.51615 230.862 -209.616 -51.1779 -1.51615 -51.1779 161.863 GPRESSURE: 49045500 -462.053 338.672 40.0142 208.404 -155.375 -113.465 -179.926 -137.499 254.665 PRESSAVG: 49045500 50.604 -1.05494 -25.5633 -1.05494 51.3312 36.0757 -25.5633 36.0757 -1.75551 GPRESSAVG: 49045500 49.7246 -2.33119 -23.4662 -1.50423 51.3178 35.3727 -28.6601 36.6024 -1.94797 TIMING: 49045500 CPU: 55701.3, 0.00845601/step Wall: 55701.3, 0.00845601/step, 2.24202 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49045500 1944.9568 10391.4701 6847.8824 74.6025 -67722.2941 -485.1849 0.0000 0.0000 21964.1855 -26984.3819 310.4349 -48948.5673 -26823.9677 311.8676 -159.6533 -120.9207 311120.6511 33.3932 33.0315 PRESSURE: 49046000 779.515 386.48 267.856 386.48 326.309 472.319 267.856 472.319 1059.62 GPRESSURE: 49046000 940.601 256.811 171.672 452.988 285.988 342.946 350.753 140.723 1033.37 PRESSAVG: 49046000 36.3673 7.29161 21.9685 7.29161 51.7286 62.3965 21.9685 62.3965 10.3264 GPRESSAVG: 49046000 35.0214 8.18825 19.5024 4.47902 52.1518 62.4325 23.1334 60.343 8.62653 TIMING: 49046000 CPU: 55705.6, 0.00847964/step Wall: 55705.6, 0.00847964/step, 2.2471 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49046000 1871.5249 10439.1895 6892.9898 84.5601 -68007.1370 -457.1645 0.0000 0.0000 21896.8280 -27279.2090 309.4829 -49176.0370 -27099.1998 311.6605 721.8150 753.3199 307266.9279 32.8074 31.9333 LDB: ============= START OF LOAD BALANCING ============== 55710.1 LDB: ============== END OF LOAD BALANCING =============== 55710.1 LDB: =============== DONE WITH MIGRATION ================ 55710.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55710.4 LDB: Largest compute 1194 load 0.042545 is 14.1% of average load 0.301567 LDB: Average compute 0.010305 is 3.4% of average load 0.301567 LDB: TIME 55710.4 LOAD: AVG 0.301567 MAX 0.321115 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55710.4 LOAD: AVG 0.301567 MAX 0.321115 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55710.4 LOAD: AVG 0.301567 MAX 0.318136 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55710.4 LDB: =============== DONE WITH MIGRATION ================ 55710.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49046500 -19.7122 -101.015 186.724 -101.015 61.3363 32.8352 186.724 32.8352 77.6593 GPRESSURE: 49046500 -128.786 -234.361 167.654 -220.451 90.1876 -2.20383 146.361 30.5191 134.966 PRESSAVG: 49046500 15.8912 -11.7841 27.2767 -11.7841 16.49 15.5275 27.2767 15.5275 36.922 GPRESSAVG: 49046500 15.4861 -14.0675 26.8177 -10.4014 16.3289 16.8005 27.5939 18.9282 36.836 TIMING: 49046500 CPU: 55709.8, 0.00849838/step Wall: 55709.8, 0.00849838/step, 2.25089 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49046500 1923.0382 10315.7606 6832.8442 79.2989 -67941.7968 -595.9228 0.0000 0.0000 21911.9445 -27474.8331 309.6966 -49386.7776 -27300.4048 310.3892 39.7611 32.1222 309798.0598 23.1011 22.8837 PRESSURE: 49047000 317.256 534.481 -206.448 534.481 -21.2803 311.769 -206.448 311.769 -83.6842 GPRESSURE: 49047000 364.868 175.453 -169.687 683.11 99.406 30.4225 -137.542 517.868 -236.556 PRESSAVG: 49047000 4.74694 46.4883 20.4103 46.4883 29.0966 32.8868 20.4103 32.8868 41.2445 GPRESSAVG: 49047000 5.37766 47.1999 18.7439 45.3627 28.5586 34.8199 21.3102 34.462 41.7357 TIMING: 49047000 CPU: 55714.1, 0.00848714/step Wall: 55714.1, 0.00848714/step, 2.24673 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49047000 1880.8516 10337.7789 6885.2513 78.6730 -67767.4281 -599.0206 0.0000 0.0000 21848.6519 -27335.2419 308.8020 -49183.8938 -27152.8253 309.3381 70.7639 75.9061 310115.8943 25.0293 25.2240 PRESSURE: 49047500 307.607 -88.7607 -168.424 -88.7607 -490.039 94.7844 -168.424 94.7844 663.182 GPRESSURE: 49047500 384.372 103.876 -47.2976 14.4123 -376.257 116.892 -24.5894 -2.0381 524.958 PRESSAVG: 49047500 -11.8508 14.5341 -14.2049 14.5341 3.30343 9.89317 -14.2049 9.89317 1.62075 GPRESSAVG: 49047500 -11.5764 14.7144 -15.2308 13.733 4.74436 8.73336 -11.7281 6.28338 2.05573 TIMING: 49047500 CPU: 55718.3, 0.00845979/step Wall: 55718.3, 0.00845979/step, 2.23832 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49047500 1828.6021 10405.0046 6887.1977 74.4901 -67681.7001 -683.3607 0.0000 0.0000 21881.2608 -27288.5055 309.2629 -49169.7662 -27110.0691 310.4214 160.2500 177.6911 310077.4028 -2.3089 -1.5921 LDB: ============= START OF LOAD BALANCING ============== 55723.7 LDB: ============== END OF LOAD BALANCING =============== 55723.7 LDB: =============== DONE WITH MIGRATION ================ 55723.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55724 LDB: Largest compute 1194 load 0.044614 is 14.9% of average load 0.299882 LDB: Average compute 0.010258 is 3.4% of average load 0.299882 LDB: TIME 55724 LOAD: AVG 0.299882 MAX 0.326248 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55724 LOAD: AVG 0.299882 MAX 0.326248 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55724 LOAD: AVG 0.299882 MAX 0.316215 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55724 LDB: =============== DONE WITH MIGRATION ================ 55724 Info: useSync: 1 useProxySync: 0 PRESSURE: 49048000 894.024 232.988 61.1752 232.988 453.519 172.383 61.1752 172.383 403.134 GPRESSURE: 49048000 852.066 247.147 240.417 234.591 437.579 273.414 -13.9397 181.102 455.937 PRESSAVG: 49048000 10.9438 14.0471 51.3074 14.0471 43.231 -3.57939 51.3074 -3.57939 4.98185 GPRESSAVG: 49048000 11.4745 13.1861 51.4683 14.9936 42.6057 -3.23533 48.9999 -0.750895 4.80384 TIMING: 49048000 CPU: 55722.6, 0.00855512/step Wall: 55722.6, 0.00855512/step, 2.26235 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49048000 1827.7812 10345.1626 6850.8922 77.5862 -68024.6618 -358.9357 0.0000 0.0000 22004.5102 -27277.6651 311.0049 -49282.1753 -27103.6759 310.0197 583.5589 581.8607 309878.5525 19.7189 19.6280 PRESSURE: 49048500 88.6018 303.217 -75.5127 303.217 -486.534 75.8121 -75.5127 75.8121 -174.827 GPRESSURE: 49048500 67.6661 217.699 36.8963 183.013 -376.291 138.687 166.649 -257.094 -188.756 PRESSAVG: 49048500 44.538 16.6863 31.7934 16.6863 -33.1219 32.7533 31.7934 32.7533 -2.49573 GPRESSAVG: 49048500 42.4064 17.9239 30.4034 18.0141 -31.5812 34.4386 35.036 31.2975 -2.01781 TIMING: 49048500 CPU: 55726.8, 0.00849112/step Wall: 55726.8, 0.00849112/step, 2.24425 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49048500 1894.6486 10501.5026 6839.0166 83.6578 -67628.9874 -785.2452 0.0000 0.0000 22011.2658 -27084.1413 311.1004 -49095.4071 -26910.2567 311.6775 -190.9196 -165.7935 310441.9780 2.9734 2.9358 PRESSURE: 49049000 245.084 -32.5791 -164.113 -32.5791 31.842 -176.755 -164.113 -176.755 -89.7669 GPRESSURE: 49049000 434.293 23.0881 -277.484 -244.289 -3.74273 -209.023 -105.047 -357.973 -173.723 PRESSAVG: 49049000 -5.41293 3.97175 19.6681 3.97175 -45.3523 -59.4728 19.6681 -59.4728 7.82088 GPRESSAVG: 49049000 -4.8929 4.88319 19.4531 6.06264 -46.6959 -63.2714 20.4543 -58.0219 5.64759 TIMING: 49049000 CPU: 55731, 0.0084416/step Wall: 55731, 0.0084416/step, 2.22999 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49049000 1839.9846 10306.5719 6837.8386 89.1291 -67509.9014 -737.3002 0.0000 0.0000 21942.1147 -27231.5627 310.1230 -49173.6774 -27064.2534 311.4853 62.3864 85.6092 310872.1913 -14.3148 -15.3137 PRESSURE: 49049500 354.278 -283.108 -12.3087 -283.108 -108.273 -175.017 -12.3087 -175.017 -599.1 GPRESSURE: 49049500 189.099 -169.759 210.327 -403.262 71.8541 -208.197 183.773 -230.837 -561.441 PRESSAVG: 49049500 -18.0259 -64.8171 46.6911 -64.8171 31.9553 -75.6261 46.6911 -75.6261 13.3037 GPRESSAVG: 49049500 -19.0961 -66.6083 46.3952 -65.0671 29.3597 -75.9749 45.9072 -75.4492 13.5326 TIMING: 49049500 CPU: 55735.3, 0.00845575/step Wall: 55735.3, 0.00845575/step, 2.23255 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49049500 1851.4042 10422.3090 6839.2246 83.2004 -67796.6044 -600.4429 0.0000 0.0000 21818.8134 -27382.0957 308.3803 -49200.9091 -27217.9011 310.1287 -117.6988 -100.1628 310200.4046 9.0777 7.9321 LDB: ============= START OF LOAD BALANCING ============== 55737.2 LDB: ============== END OF LOAD BALANCING =============== 55737.2 LDB: =============== DONE WITH MIGRATION ================ 55737.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55737.6 LDB: Largest compute 128 load 0.042586 is 14.1% of average load 0.301736 LDB: Average compute 0.010300 is 3.4% of average load 0.301736 LDB: TIME 55737.6 LOAD: AVG 0.301736 MAX 0.329436 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55737.6 LOAD: AVG 0.301736 MAX 0.329436 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55737.6 LOAD: AVG 0.301736 MAX 0.317983 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55737.6 LDB: =============== DONE WITH MIGRATION ================ 55737.6 Info: useSync: 1 useProxySync: 0 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 -312.434 -342.046 55.8851 -342.046 -72.1017 232.436 55.8851 232.436 -131.731 GPRESSURE: 49050000 -136.999 -504.428 -26.4954 -117.655 -262.035 211.116 -45.2761 163.078 -18.538 PRESSAVG: 49050000 -36.6098 -35.7582 27.5324 -35.7582 1.4205 54.6928 27.5324 54.6928 2.7498 GPRESSAVG: 49050000 -36.3934 -35.0907 25.0763 -33.0544 2.39682 56.57 26.349 56.6516 2.0807 TIMING: 49050000 CPU: 55739.6, 0.00860282/step Wall: 55739.6, 0.00860282/step, 2.27019 hours remaining, 3881.890625 MB of memory 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 1843.2749 10458.3805 6817.4084 84.4853 -67780.0535 -668.5002 0.0000 0.0000 22113.5499 -27131.4547 312.5460 -49245.0046 -26967.4872 310.7449 -172.0891 -139.1906 310733.7712 -10.8132 -10.6386 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49050000 PRESSURE: 49050500 -467.66 -194.78 413.876 -194.78 -284.478 -181.316 413.876 -181.316 -215.081 GPRESSURE: 49050500 -477.476 -125.16 420.635 -88.7314 -216.532 -174.622 253.025 -43.5217 -214.946 PRESSAVG: 49050500 -69.2692 6.66778 22.7853 6.66778 56.9036 6.87634 22.7853 6.87634 -21.537 GPRESSAVG: 49050500 -70.4712 7.27629 21.9345 5.65973 56.8974 6.66572 24.7923 8.0281 -18.6423 TIMING: 49050500 CPU: 55743.8, 0.00840052/step Wall: 55743.8, 0.00840052/step, 2.21564 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49050500 1895.9146 10257.7656 6812.7206 93.3998 -67817.9578 -772.2820 0.0000 0.0000 21914.8840 -27615.5552 309.7381 -49530.4392 -27443.3187 309.4958 -322.4066 -302.9849 309385.9861 -11.3008 -10.7387 PRESSURE: 49051000 -210.318 -77.4024 -41.9408 -77.4024 51.6097 -342.6 -41.9408 -342.6 64.0445 GPRESSURE: 49051000 -309.171 -120.219 -115.525 -193.384 97.9695 -241.492 -151.895 -369.454 110.936 PRESSAVG: 49051000 -67.2855 28.9217 19.4992 28.9217 52.3308 -36.4253 19.4992 -36.4253 4.1816 GPRESSAVG: 49051000 -67.0313 30.1004 18.449 29.7119 53.4336 -34.1697 18.5222 -37.7444 3.55715 TIMING: 49051000 CPU: 55748, 0.00839758/step Wall: 55748, 0.00839758/step, 2.2137 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49051000 1839.5865 10272.4659 6837.6067 78.4500 -67790.7661 -627.7129 0.0000 0.0000 21834.0145 -27556.3554 308.5951 -49390.3699 -27389.5554 308.8814 -31.5545 -33.4216 311736.0207 -3.5911 -3.3468 LDB: ============= START OF LOAD BALANCING ============== 55750.8 LDB: ============== END OF LOAD BALANCING =============== 55750.8 LDB: =============== DONE WITH MIGRATION ================ 55750.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55751.1 LDB: Largest compute 1194 load 0.041487 is 13.8% of average load 0.301159 LDB: Average compute 0.010228 is 3.4% of average load 0.301159 LDB: TIME 55751.1 LOAD: AVG 0.301159 MAX 0.32487 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55751.1 LOAD: AVG 0.301159 MAX 0.32487 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55751.1 LOAD: AVG 0.301159 MAX 0.317682 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55751.1 LDB: =============== DONE WITH MIGRATION ================ 55751.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49051500 -333.579 352.717 -184.835 352.717 -327.904 -390.995 -184.835 -390.995 54.7219 GPRESSURE: 49051500 -336.319 403.598 -76.8917 264.886 -172.258 -310.676 -96.5427 -215.719 -65.4955 PRESSAVG: 49051500 -36.9061 -54.5622 5.48629 -54.5622 15.0131 8.47976 5.48629 8.47976 -44.0221 GPRESSAVG: 49051500 -39.0293 -58.38 5.51135 -52.6013 12.2902 7.32613 6.12995 8.14279 -42.6347 TIMING: 49051500 CPU: 55752.2, 0.00841735/step Wall: 55752.2, 0.00841735/step, 2.21774 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49051500 1912.0986 10163.0346 6823.1013 84.0161 -67755.7202 -687.7870 0.0000 0.0000 21963.8018 -27497.4549 310.4295 -49461.2567 -27322.1673 309.2225 -202.2537 -191.3574 311041.7861 -21.9717 -23.1246 PRESSURE: 49052000 -482.551 -50.66 -175.356 -50.66 50.8357 -166.251 -175.356 -166.251 -51.6248 GPRESSURE: 49052000 -384.047 -2.4233 -6.47406 -111.953 28.476 -81.8852 -52.8829 -361.805 2.60171 PRESSAVG: 49052000 -39.9086 -49.4481 12.8242 -49.4481 44.4069 67.1698 12.8242 67.1698 -3.49202 GPRESSAVG: 49052000 -39.075 -47.9192 9.46175 -51.4607 44.3984 67.2655 15.2291 66.4124 -5.43259 TIMING: 49052000 CPU: 55756.4, 0.00842251/step Wall: 55756.4, 0.00842251/step, 2.21793 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49052000 1806.4594 10243.9735 6850.2243 82.5989 -67642.8411 -728.4728 0.0000 0.0000 21901.8958 -27486.1620 309.5546 -49388.0578 -27320.5361 308.9942 -161.1134 -117.6566 311146.7162 0.3354 -0.0364 PRESSURE: 49052500 -488.669 290.973 -224.516 290.973 250.084 -235.154 -224.516 -235.154 221.846 GPRESSURE: 49052500 -516.619 121.519 -177.167 118.199 317.013 -246.734 -6.51602 -275.738 222.86 PRESSAVG: 49052500 -16.0299 -1.48259 -26.4149 -1.48259 46.8422 19.0414 -26.4149 19.0414 9.18452 GPRESSAVG: 49052500 -18.0633 -1.50103 -24.0567 -1.86894 45.7317 19.7251 -28.155 19.9271 11.6629 TIMING: 49052500 CPU: 55760.6, 0.00845374/step Wall: 55760.6, 0.00845375/step, 2.22498 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49052500 1877.8489 10266.0364 6830.1591 92.5450 -67669.4010 -807.2602 0.0000 0.0000 21879.9261 -27530.1458 309.2440 -49410.0719 -27361.4031 308.4060 -5.5796 7.7512 311655.1882 13.3323 13.1104 LDB: ============= START OF LOAD BALANCING ============== 55764.3 LDB: ============== END OF LOAD BALANCING =============== 55764.3 LDB: =============== DONE WITH MIGRATION ================ 55764.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55764.6 LDB: Largest compute 140 load 0.041537 is 13.8% of average load 0.300413 LDB: Average compute 0.010264 is 3.4% of average load 0.300413 LDB: TIME 55764.6 LOAD: AVG 0.300413 MAX 0.324322 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55764.6 LOAD: AVG 0.300413 MAX 0.324322 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55764.6 LOAD: AVG 0.300413 MAX 0.316911 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55764.6 LDB: =============== DONE WITH MIGRATION ================ 55764.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49053000 -312.741 41.5837 29.5625 41.5837 -282.348 189.023 29.5625 189.023 -874.977 GPRESSURE: 49053000 -321.993 182.781 -26.7277 -62.7434 -352.659 392.068 148.437 25.5684 -820.041 PRESSAVG: 49053000 -12.2607 20.2955 3.37252 20.2955 60.0905 -3.25286 3.37252 -3.25286 -16.4117 GPRESSAVG: 49053000 -10.3208 23.5967 1.41017 19.8022 59.453 -2.17131 4.05715 -4.56005 -15.834 TIMING: 49053000 CPU: 55764.8, 0.00842331/step Wall: 55764.8, 0.00842331/step, 2.2158 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49053000 1872.2326 10286.5188 6813.0656 79.7702 -67902.9840 -503.3484 0.0000 0.0000 21881.4643 -27473.2810 309.2658 -49354.7453 -27307.0034 309.4221 -490.0220 -498.2309 311315.3163 10.4727 11.0994 PRESSURE: 49053500 -37.1044 98.3567 -80.8563 98.3567 -288.391 -44.3075 -80.8563 -44.3075 -16.3192 GPRESSURE: 49053500 -86.6767 91.2795 -214.599 -10.9019 -164.595 -136.22 -42.3903 -66.5426 -82.7553 PRESSAVG: 49053500 6.84941 39.2864 27.0223 39.2864 1.93569 80.7186 27.0223 80.7186 -10.3109 GPRESSAVG: 49053500 7.70016 40.7123 28.372 36.4682 0.367632 80.663 28.2534 81.8135 -10.3787 TIMING: 49053500 CPU: 55769, 0.00842714/step Wall: 55769, 0.00842714/step, 2.21564 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49053500 1916.8622 10256.3106 6819.0875 84.5133 -67891.8838 -703.2736 0.0000 0.0000 21971.5060 -27546.8778 310.5384 -49518.3838 -27362.9477 309.6273 -113.9382 -111.3423 311048.1771 -0.5086 -0.7703 PRESSURE: 49054000 -599.481 169.004 -181.987 169.004 249.236 -447.36 -181.987 -447.36 352.069 GPRESSURE: 49054000 -685.531 317.5 -210.754 126.522 252.491 -471.987 30.4721 -359.714 413.038 PRESSAVG: 49054000 19.2946 -53.1965 8.64664 -53.1965 -22.3483 9.63396 8.64664 9.63396 -21.3466 GPRESSAVG: 49054000 18.9487 -51.9525 6.25186 -53.2228 -20.1315 9.29048 7.9952 8.65857 -21.2458 TIMING: 49054000 CPU: 55773.2, 0.00837484/step Wall: 55773.2, 0.00837483/step, 2.20072 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49054000 1873.9824 10321.2873 6798.4162 79.3788 -67761.7418 -627.3077 0.0000 0.0000 21732.0483 -27583.9365 307.1540 -49315.9848 -27416.2483 308.7692 0.6083 -6.6673 310540.1728 -8.1334 -7.4762 LDB: ============= START OF LOAD BALANCING ============== 55777.7 LDB: ============== END OF LOAD BALANCING =============== 55777.7 LDB: =============== DONE WITH MIGRATION ================ 55777.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55778 LDB: Largest compute 1194 load 0.041747 is 13.9% of average load 0.300878 LDB: Average compute 0.010251 is 3.4% of average load 0.300878 LDB: TIME 55778 LOAD: AVG 0.300878 MAX 0.323533 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55778 LOAD: AVG 0.300878 MAX 0.323533 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55778 LOAD: AVG 0.300878 MAX 0.316067 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55778 LDB: =============== DONE WITH MIGRATION ================ 55778 Info: useSync: 1 useProxySync: 0 PRESSURE: 49054500 -299.038 -226.42 -240.835 -226.42 -68.4753 233.288 -240.835 233.288 -140.677 GPRESSURE: 49054500 -293.261 -56.3763 -269.487 -55.0852 -70.8835 390.144 -355.408 331.283 -131.697 PRESSAVG: 49054500 -19.8118 22.5203 -56.5705 22.5203 40.3813 -6.64204 -56.5705 -6.64204 -7.31893 GPRESSAVG: 49054500 -20.3617 20.8008 -56.9146 22.8478 41.246 -7.04901 -56.9335 -8.26837 -6.3706 TIMING: 49054500 CPU: 55777.4, 0.00835881/step Wall: 55777.4, 0.00835881/step, 2.19535 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49054500 1904.3050 10250.8490 6856.3368 86.1980 -67969.0709 -591.4908 0.0000 0.0000 22017.2261 -27445.6468 311.1846 -49462.8729 -27265.6029 309.3307 -169.3968 -165.2806 312411.6564 4.4169 4.8379 PRESSURE: 49055000 -175.23 245.203 -408.754 245.203 -284.792 -3.42381 -408.754 -3.42381 -255.361 GPRESSURE: 49055000 -35.8936 292.961 -278.799 297.922 -364.175 162.998 -178.422 -94.592 -221.963 PRESSAVG: 49055000 2.88871 21.6222 -35.2109 21.6222 16.1294 12.9514 -35.2109 12.9514 2.8814 GPRESSAVG: 49055000 1.92785 24.3468 -33.891 19.7699 15.3202 13.0479 -35.7561 13.2719 1.5874 TIMING: 49055000 CPU: 55781.6, 0.00834458/step Wall: 55781.6, 0.00834458/step, 2.19045 hours remaining, 3881.890625 MB of memory 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 1833.9547 10327.1050 6825.4163 75.6158 -67970.0198 -546.0703 0.0000 0.0000 22084.6591 -27369.3392 312.1377 -49453.9983 -27186.7214 309.6273 -238.4609 -207.3437 312249.9149 7.2998 6.2785 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49055000 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: 49055500 -17.8819 152.216 -339.617 152.216 387.345 -313.925 -339.617 -313.925 -41.1938 GPRESSURE: 49055500 105.654 196.169 -109.553 84.9474 232.279 -126.031 -225.215 -403.641 -32.3371 PRESSAVG: 49055500 -32.6559 73.443 -19.6723 73.443 -0.549082 72.5098 -19.6723 72.5098 19.233 GPRESSAVG: 49055500 -34.0178 72.6362 -22.0987 73.4379 0.134747 73.4521 -19.9043 73.551 20.5271 TIMING: 49055500 CPU: 55785.9, 0.00857359/step Wall: 55785.9, 0.00857359/step, 2.24938 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49055500 1813.2061 10280.7338 6817.9741 99.5059 -67856.7889 -557.5702 0.0000 0.0000 22018.1312 -27384.8081 311.1974 -49402.9393 -27214.5468 310.0237 109.4232 101.8653 310135.3196 -4.6574 -4.4520 LDB: ============= START OF LOAD BALANCING ============== 55791.2 LDB: ============== END OF LOAD BALANCING =============== 55791.2 LDB: =============== DONE WITH MIGRATION ================ 55791.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55791.5 LDB: Largest compute 103 load 0.041267 is 13.7% of average load 0.301070 LDB: Average compute 0.010241 is 3.4% of average load 0.301070 LDB: TIME 55791.5 LOAD: AVG 0.30107 MAX 0.325239 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55791.5 LOAD: AVG 0.30107 MAX 0.325239 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55791.5 LOAD: AVG 0.30107 MAX 0.31607 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55791.5 LDB: =============== DONE WITH MIGRATION ================ 55791.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49056000 255.545 181.369 125.154 181.369 550.188 391.558 125.154 391.558 456.847 GPRESSURE: 49056000 301.546 165.309 108.559 29.4719 553.826 385.96 168.514 408.788 441.922 PRESSAVG: 49056000 -4.54258 -13.2111 -11.1986 -13.2111 44.857 42.3892 -11.1986 42.3892 20.718 GPRESSAVG: 49056000 -4.97704 -12.5135 -12.3729 -13.8628 45.8658 43.2788 -10.5479 42.5282 20.7118 TIMING: 49056000 CPU: 55790.1, 0.00844238/step Wall: 55790.1, 0.00844238/step, 2.21378 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49056000 1861.0206 10482.1039 6822.3986 99.6526 -67949.2825 -669.2153 0.0000 0.0000 21782.7334 -27570.5887 307.8704 -49353.3221 -27401.9087 309.4532 420.8601 432.4311 311069.9894 20.3441 20.5335 PRESSURE: 49056500 -267.929 -77.97 -220.431 -77.97 -441.721 86.6561 -220.431 86.6561 206.01 GPRESSURE: 49056500 -261.64 57.6965 -251.386 -177.226 -506.803 325.074 -49.081 98.1461 286.417 PRESSAVG: 49056500 -22.5812 -23.1832 15.1389 -23.1832 -4.3943 24.6807 15.1389 24.6807 -20.9111 GPRESSAVG: 49056500 -22.3699 -23.2495 14.2731 -23.5133 -7.23351 24.5027 12.6177 25.4892 -21.2302 TIMING: 49056500 CPU: 55794.3, 0.00846477/step Wall: 55794.3, 0.00846477/step, 2.21847 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49056500 1919.0358 10242.7757 6827.3072 94.5857 -67897.6909 -519.7448 0.0000 0.0000 21839.0008 -27494.7305 308.6656 -49333.7313 -27327.5309 310.4108 -167.8798 -160.6752 313002.6786 -15.9622 -16.9445 PRESSURE: 49057000 540.351 56.375 341.268 56.375 17.6083 242.84 341.268 242.84 48.0322 GPRESSURE: 49057000 547.671 100.944 308.355 100.968 47.4302 280.962 251.863 232.994 98.4275 PRESSAVG: 49057000 74.9694 25.0547 -11.6796 25.0547 -100.957 2.30241 -11.6796 2.30241 -19.0648 GPRESSAVG: 49057000 72.3562 24.4415 -9.56123 25.3573 -100.747 2.99382 -6.79081 1.6319 -17.0327 TIMING: 49057000 CPU: 55798.5, 0.00839856/step Wall: 55798.5, 0.00839856/step, 2.19996 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49057000 1849.0358 10293.5371 6843.5218 89.3272 -67994.1734 -507.2786 0.0000 0.0000 22039.3152 -27386.7149 311.4968 -49426.0301 -27215.0389 309.1718 201.9973 231.1762 310733.8232 -15.0175 -15.1413 PRESSURE: 49057500 67.6007 61.7637 -283.12 61.7637 619.078 126.978 -283.12 126.978 -575.54 GPRESSURE: 49057500 229.507 -146.437 -111.195 -1.57146 527.758 165.844 -142.521 -7.66454 -447.997 PRESSAVG: 49057500 -60.0672 48.7352 34.9533 48.7352 20.7229 -20.6998 34.9533 -20.6998 43.4879 GPRESSAVG: 49057500 -59.402 49.0603 35.1151 48.4846 21.5404 -23.8064 32.3002 -20.1342 41.7834 TIMING: 49057500 CPU: 55802.8, 0.00847402/step Wall: 55802.8, 0.00847402/step, 2.21855 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49057500 1877.1160 10279.3258 6819.7374 88.7885 -68180.2941 -301.5008 0.0000 0.0000 22079.0346 -27337.7927 312.0582 -49416.8273 -27167.2289 310.9187 37.0462 103.0897 311120.7580 1.3812 1.3073 LDB: ============= START OF LOAD BALANCING ============== 55804.7 LDB: ============== END OF LOAD BALANCING =============== 55804.7 LDB: =============== DONE WITH MIGRATION ================ 55804.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55805.1 LDB: Largest compute 1194 load 0.041882 is 14.0% of average load 0.300117 LDB: Average compute 0.010237 is 3.4% of average load 0.300117 LDB: TIME 55805.1 LOAD: AVG 0.300117 MAX 0.325518 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55805.1 LOAD: AVG 0.300117 MAX 0.325518 PROXIES: TOTAL 1091 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55805.1 LOAD: AVG 0.300117 MAX 0.316027 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55805.1 LDB: =============== DONE WITH MIGRATION ================ 55805.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49058000 -768.531 -398.25 66.5674 -398.25 -461.725 237.53 66.5674 237.53 -354.745 GPRESSURE: 49058000 -693.188 -440.38 85.1241 -347.372 -318.174 264.077 14.3537 305.368 -473.949 PRESSAVG: 49058000 27.4309 -51.8676 57.4077 -51.8676 25.9929 -0.998575 57.4077 -0.998575 12.3319 GPRESSAVG: 49058000 27.3627 -52.471 58.0416 -53.8973 25.0547 1.43573 57.2853 -1.5984 10.3182 TIMING: 49058000 CPU: 55807, 0.00840349/step Wall: 55807, 0.00840349/step, 2.19891 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49058000 1842.1874 10479.6813 6899.1539 91.3052 -67869.2566 -712.6637 0.0000 0.0000 21723.9118 -27545.6806 307.0390 -49269.5924 -27384.1484 310.2990 -528.3338 -495.1040 312125.4869 21.9186 20.9119 PRESSURE: 49058500 -164.651 91.7117 217.736 91.7117 160.113 270.051 217.736 270.051 -188.702 GPRESSURE: 49058500 134.813 -54.6692 121.101 12.0057 71.4941 230.826 171.436 572.736 -326.813 PRESSAVG: 49058500 26.5266 -48.3413 23.9229 -48.3413 30.4265 3.21654 23.9229 3.21654 -14.2374 GPRESSAVG: 49058500 25.1053 -47.4211 21.6153 -48.9368 30.078 2.98617 23.9668 0.160856 -13.6446 TIMING: 49058500 CPU: 55811.1, 0.00833892/step Wall: 55811.1, 0.00833892/step, 2.18086 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49058500 1870.9786 10369.1959 6801.2068 82.9074 -67930.2525 -633.3369 0.0000 0.0000 21691.3658 -27747.9349 306.5790 -49439.3007 -27569.8005 308.8919 -64.4131 -40.1685 313326.5790 14.2386 13.8462 PRESSURE: 49059000 369.627 207.28 -326.006 207.28 290.9 -365.603 -326.006 -365.603 -354.047 GPRESSURE: 49059000 270.976 352.551 -262.324 -41.0793 303.776 -166.731 -260.299 -303.033 -234.27 PRESSAVG: 49059000 -54.1805 -67.157 29.0137 -67.157 36.745 10.1188 29.0137 10.1188 -38.2224 GPRESSAVG: 49059000 -52.3318 -68.022 29.2077 -67.2061 36.5087 9.99594 26.452 13.2052 -38.0517 TIMING: 49059000 CPU: 55815.3, 0.00835424/step Wall: 55815.3, 0.00835424/step, 2.1837 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49059000 1848.0220 10218.5475 6796.4455 83.2032 -67859.5946 -467.6622 0.0000 0.0000 21829.6728 -27551.3660 308.5338 -49381.0387 -27382.3652 308.4678 102.1602 113.4939 311813.6623 -18.5526 -17.9583 LDB: ============= START OF LOAD BALANCING ============== 55818.1 LDB: ============== END OF LOAD BALANCING =============== 55818.1 LDB: =============== DONE WITH MIGRATION ================ 55818.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55818.4 LDB: Largest compute 1194 load 0.041902 is 14.0% of average load 0.299431 LDB: Average compute 0.010199 is 3.4% of average load 0.299431 LDB: TIME 55818.5 LOAD: AVG 0.299431 MAX 0.322162 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55818.5 LOAD: AVG 0.299431 MAX 0.322162 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55818.5 LOAD: AVG 0.299431 MAX 0.315571 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55818.5 LDB: =============== DONE WITH MIGRATION ================ 55818.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49059500 -178.973 -468.096 348.721 -468.096 234.181 151.502 348.721 151.502 -179.335 GPRESSURE: 49059500 -63.6956 -415.002 144.803 -283.794 92.2046 141.943 312.027 274.733 -69.9016 PRESSAVG: 49059500 -4.72899 -32.8564 29.2486 -32.8564 -46.3857 -9.51373 29.2486 -9.51373 18.3858 GPRESSAVG: 49059500 -4.796 -32.1048 29.0853 -32.7331 -46.4305 -8.41015 29.6656 -8.47358 19.1496 TIMING: 49059500 CPU: 55819.5, 0.0084129/step Wall: 55819.5, 0.0084129/step, 2.19787 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49059500 1883.8276 10328.9839 6793.7041 84.1524 -67785.4484 -562.7053 0.0000 0.0000 22014.5206 -27242.9651 311.1464 -49257.4857 -27073.0165 309.7313 -41.3758 -13.7975 312367.5580 -10.9096 -10.6923 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 119.707 -390.494 47.3528 -390.494 -135.325 -75.5775 47.3528 -75.5775 271.743 GPRESSURE: 49060000 317.008 -240.175 -35.8867 -190.14 -317.593 -76.1537 -58.2421 90.0756 286.157 PRESSAVG: 49060000 -0.605256 -8.8079 49.5465 -8.8079 8.44726 -26.6136 49.5465 -26.6136 0.191974 GPRESSAVG: 49060000 0.0817989 -10.1458 50.5697 -6.36012 10.173 -28.8461 46.6413 -27.6719 1.83383 TIMING: 49060000 CPU: 55823.7, 0.00841389/step Wall: 55823.7, 0.00841389/step, 2.19696 hours remaining, 3881.890625 MB of memory 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 1874.7407 10275.9628 6833.0974 79.6072 -67801.8498 -529.3113 0.0000 0.0000 21747.7283 -27520.0247 307.3756 -49267.7530 -27347.3274 310.4603 85.3749 95.1907 311977.9718 2.6780 4.0296 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49060000 PRESSURE: 49060500 -69.6209 38.8675 -52.4138 38.8675 278.334 404.501 -52.4138 404.501 -342.331 GPRESSURE: 49060500 116.669 225.069 -134.8 171.864 276.437 326.756 -302.881 542.949 -432.775 PRESSAVG: 49060500 -2.78522 -64.4571 -84.0462 -64.4571 -30.303 -21.2694 -84.0462 -21.2694 2.89121 GPRESSAVG: 49060500 -3.97467 -63.3324 -86.1718 -63.5511 -30.3648 -20.5005 -85.5808 -20.6022 3.64446 TIMING: 49060500 CPU: 55827.9, 0.00843061/step Wall: 55827.9, 0.00843061/step, 2.20016 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49060500 1834.2513 10338.0325 6794.2321 75.4552 -68124.2065 -424.0005 0.0000 0.0000 22006.0182 -27500.2176 311.0262 -49506.2358 -27325.9817 308.6518 -44.5396 -13.2233 311968.5717 -10.0657 -10.2317 LDB: ============= START OF LOAD BALANCING ============== 55831.6 LDB: ============== END OF LOAD BALANCING =============== 55831.6 LDB: =============== DONE WITH MIGRATION ================ 55831.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55831.9 LDB: Largest compute 1194 load 0.040502 is 13.5% of average load 0.299933 LDB: Average compute 0.010239 is 3.4% of average load 0.299933 LDB: TIME 55831.9 LOAD: AVG 0.299933 MAX 0.33688 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55831.9 LOAD: AVG 0.299933 MAX 0.33688 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55832 LOAD: AVG 0.299933 MAX 0.31549 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55832 LDB: =============== DONE WITH MIGRATION ================ 55832 Info: useSync: 1 useProxySync: 0 PRESSURE: 49061000 268.921 -284.914 -8.05545 -284.914 -281.019 69.8348 -8.05545 69.8348 474.794 GPRESSURE: 49061000 147.638 9.39022 -15.4419 -372.499 -209.27 182.925 -27.2716 95.911 645.219 PRESSAVG: 49061000 31.8567 -16.9684 -80.8062 -16.9684 -32.2429 20.4104 -80.8062 20.4104 2.10089 GPRESSAVG: 49061000 30.5624 -18.7505 -82.7431 -17.0667 -32.7356 20.2856 -79.6176 21.1303 3.22188 TIMING: 49061000 CPU: 55832.2, 0.00848379/step Wall: 55832.2, 0.00848379/step, 2.21286 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49061000 1870.9652 10318.2874 6851.6485 99.6937 -68111.9711 -395.6316 0.0000 0.0000 22054.1627 -27312.8452 311.7067 -49367.0078 -27137.6089 310.2262 154.2321 194.5287 311032.5988 0.5716 0.3495 PRESSURE: 49061500 -44.0123 315.725 -167.71 315.725 533.318 62.0435 -167.71 62.0435 -735.104 GPRESSURE: 49061500 16.1231 175.477 -182.077 8.88297 455.748 -49.607 -85.3827 -31.6561 -609.99 PRESSAVG: 49061500 11.6325 -55.318 26.5529 -55.318 22.9209 -15.4316 26.5529 -15.4316 5.60157 GPRESSAVG: 49061500 12.7413 -55.6147 28.9027 -54.2063 21.5171 -16.5308 27.2792 -15.6973 3.63804 TIMING: 49061500 CPU: 55836.4, 0.00835932/step Wall: 55836.4, 0.00835932/step, 2.17923 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49061500 1883.0980 10360.2287 6854.0767 92.0121 -67944.1199 -595.5498 0.0000 0.0000 22004.6218 -27345.6324 311.0065 -49350.2542 -27166.5994 309.2174 -81.9331 -46.0398 312445.3233 13.3850 12.6321 PRESSURE: 49062000 -34.1743 312.87 262.093 312.87 372.001 -190.163 262.093 -190.163 -20.0534 GPRESSURE: 49062000 62.9321 212.938 94.259 132.972 256.073 -154.528 345.443 -121.49 15.9505 PRESSAVG: 49062000 -2.60437 -31.2379 5.38945 -31.2379 7.79306 -31.3634 5.38945 -31.3634 31.5013 GPRESSAVG: 49062000 -3.29517 -28.9637 5.19452 -32.652 7.17127 -31.3954 6.81908 -30.7019 30.7227 TIMING: 49062000 CPU: 55840.6, 0.00840323/step Wall: 55840.6, 0.00840324/step, 2.18951 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49062000 1864.0514 10312.8189 6851.6988 93.0764 -67937.4838 -538.9707 0.0000 0.0000 21877.2865 -27477.5224 309.2067 -49354.8089 -27306.7464 309.3038 105.9245 111.6520 311498.5217 12.2300 11.5329 LDB: ============= START OF LOAD BALANCING ============== 55845 LDB: ============== END OF LOAD BALANCING =============== 55845 LDB: =============== DONE WITH MIGRATION ================ 55845 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55845.4 LDB: Largest compute 3191 load 0.041016 is 13.6% of average load 0.301299 LDB: Average compute 0.010249 is 3.4% of average load 0.301299 LDB: TIME 55845.4 LOAD: AVG 0.301299 MAX 0.325321 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55845.4 LOAD: AVG 0.301299 MAX 0.325321 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55845.4 LOAD: AVG 0.301299 MAX 0.317362 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55845.4 LDB: =============== DONE WITH MIGRATION ================ 55845.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49062500 513.664 28.0065 228.293 28.0065 -540.048 -10.5566 228.293 -10.5566 -278.668 GPRESSURE: 49062500 436.814 109.108 28.8738 -17.0447 -397.983 -160.933 295.129 -192.648 -178.046 PRESSAVG: 49062500 -12.8305 24.0575 -58.8202 24.0575 17.0998 5.20297 -58.8202 5.20297 10.0258 GPRESSAVG: 49062500 -12.5134 25.9109 -59.4475 25.7676 18.2313 4.6932 -58.3723 5.0647 10.3701 TIMING: 49062500 CPU: 55844.8, 0.00844089/step Wall: 55844.8, 0.00844089/step, 2.19815 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49062500 1830.2721 10365.0669 6866.2127 81.6824 -67826.4106 -681.1330 0.0000 0.0000 21872.2911 -27492.0183 309.1361 -49364.3095 -27323.8106 309.1690 -101.6841 -46.4050 311603.1059 4.7650 5.3626 PRESSURE: 49063000 -532.03 447.888 -190.412 447.888 -684.358 -266.83 -190.412 -266.83 -217.352 GPRESSURE: 49063000 -517.437 444.854 -351.846 376.243 -611.714 -239.292 -162.964 -235.845 -250.15 PRESSAVG: 49063000 -18.5651 -22.5233 -52.5872 -22.5233 2.74789 -40.3319 -52.5872 -40.3319 53.2259 GPRESSAVG: 49063000 -16.8716 -21.3855 -52.4927 -23.2671 4.52058 -40.1387 -53.9679 -40.1019 52.0712 TIMING: 49063000 CPU: 55849, 0.00837654/step Wall: 55849, 0.00837654/step, 2.18023 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49063000 1856.2909 10414.4979 6765.7266 90.2216 -67799.9773 -589.0138 0.0000 0.0000 21808.0496 -27454.2045 308.2282 -49262.2541 -27283.4664 309.4483 -477.9134 -459.7672 312390.4599 12.4696 13.2401 PRESSURE: 49063500 512.079 -110.937 56.186 -110.937 120.962 -137.98 56.186 -137.98 390.169 GPRESSURE: 49063500 595.803 -313.201 164.147 -133.102 173.026 -150.83 -1.97011 -140.147 318.634 PRESSAVG: 49063500 7.4728 -8.35757 -62.4888 -8.35757 34.7825 -48.3641 -62.4888 -48.3641 27.6915 GPRESSAVG: 49063500 8.5076 -9.8322 -62.7892 -6.19595 33.959 -47.969 -62.4968 -50.1125 27.7374 TIMING: 49063500 CPU: 55853.2, 0.00843142/step Wall: 55853.2, 0.00843142/step, 2.19334 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49063500 1822.3138 10389.6764 6872.2687 90.9847 -67835.6483 -468.9791 0.0000 0.0000 21898.6343 -27230.7494 309.5085 -49129.3837 -27065.8915 310.1988 341.0702 362.4876 310153.3447 23.3156 23.4013 LDB: ============= START OF LOAD BALANCING ============== 55858.5 LDB: ============== END OF LOAD BALANCING =============== 55858.5 LDB: =============== DONE WITH MIGRATION ================ 55858.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55858.9 LDB: Largest compute 1392 load 0.040694 is 13.6% of average load 0.299516 LDB: Average compute 0.010240 is 3.4% of average load 0.299516 LDB: TIME 55858.9 LOAD: AVG 0.299516 MAX 0.327821 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55858.9 LOAD: AVG 0.299516 MAX 0.327821 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55858.9 LOAD: AVG 0.299516 MAX 0.315708 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55858.9 LDB: =============== DONE WITH MIGRATION ================ 55858.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49064000 -114.525 -116.705 -9.92786 -116.705 126.239 142.78 -9.92786 142.78 750.098 GPRESSURE: 49064000 112.288 -43.7241 38.1877 -57.4137 129.84 127.295 -48.0806 154.742 618.399 PRESSAVG: 49064000 90.7167 -43.5319 -84.8457 -43.5319 -34.941 -20.8428 -84.8457 -20.8428 10.0255 GPRESSAVG: 49064000 91.5297 -46.0462 -84.2868 -46.9574 -36.3157 -20.9876 -85.4246 -21.0199 9.07614 TIMING: 49064000 CPU: 55857.4, 0.00847332/step Wall: 55857.4, 0.00847332/step, 2.20306 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49064000 1871.7502 10301.0603 6823.0927 89.7472 -67797.6227 -686.0150 0.0000 0.0000 21963.0262 -27434.9612 310.4186 -49397.9874 -27259.0940 309.7940 253.9370 286.8422 310817.2988 21.9337 21.4300 PRESSURE: 49064500 -37.1363 36.5848 431.762 36.5848 241.616 239.072 431.762 239.072 724.949 GPRESSURE: 49064500 58.7422 -102.159 369.69 260.54 280.731 127.018 162.708 236.749 614.818 PRESSAVG: 49064500 36.7001 -48.2325 -54.8489 -48.2325 -1.61557 84.2669 -54.8489 84.2669 17.9883 GPRESSAVG: 49064500 36.3597 -46.9968 -56.8086 -46.515 -2.38871 82.3046 -52.579 81.8944 17.2073 TIMING: 49064500 CPU: 55861.7, 0.00847719/step Wall: 55861.7, 0.00847719/step, 2.20289 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49064500 1813.5959 10276.0479 6797.0817 78.7880 -67952.0332 -598.3737 0.0000 0.0000 21883.9719 -27700.9214 309.3012 -49584.8933 -27526.5550 308.6656 309.8095 318.0972 310083.0555 17.6909 17.0595 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 -413.337 -566.657 253.378 -566.657 -484.607 228.089 253.378 228.089 -53.2425 GPRESSURE: 49065000 -392.847 -496.285 289.442 -515.885 -307.277 141.229 220.156 112.806 -156.148 PRESSAVG: 49065000 43.6446 7.44681 -35.3361 7.44681 -54.5881 76.5913 -35.3361 76.5913 4.5649 GPRESSAVG: 49065000 43.5787 6.7286 -34.6938 6.99322 -54.8988 78.9182 -37.3172 75.1743 3.30514 TIMING: 49065000 CPU: 55865.9, 0.00846533/step Wall: 55865.9, 0.00846533/step, 2.19863 hours remaining, 3881.890625 MB of memory 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 1903.1571 10259.1028 6854.7758 80.7007 -68194.8469 -414.3749 0.0000 0.0000 22126.1677 -27385.3177 312.7243 -49511.4854 -27213.2388 308.7902 -317.0619 -285.4240 311668.8187 -2.1262 -2.6717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49065000 PRESSURE: 49065500 233.91 59.7466 125.193 59.7466 485.063 20.0037 125.193 20.0037 735.834 GPRESSURE: 49065500 249.714 85.7052 152.803 197.51 473.012 103.03 132.009 271.17 697.511 PRESSAVG: 49065500 82.8855 -28.8843 13.2307 -28.8843 -4.52807 61.927 13.2307 61.927 8.65008 GPRESSAVG: 49065500 82.6564 -28.6615 12.9795 -30.0161 -5.8353 61.6372 15.0342 63.2638 8.34958 TIMING: 49065500 CPU: 55870.1, 0.00841501/step Wall: 55870.1, 0.00841501/step, 2.1844 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49065500 1857.0882 10410.0426 6848.1974 92.0019 -68029.0244 -433.2938 0.0000 0.0000 21918.3059 -27336.6823 309.7865 -49254.9881 -27162.5495 309.5990 484.9358 473.4121 312003.3467 29.0025 28.3902 LDB: ============= START OF LOAD BALANCING ============== 55872.1 LDB: ============== END OF LOAD BALANCING =============== 55872.1 LDB: =============== DONE WITH MIGRATION ================ 55872.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55872.4 LDB: Largest compute 103 load 0.040370 is 13.5% of average load 0.299697 LDB: Average compute 0.010223 is 3.4% of average load 0.299697 LDB: TIME 55872.4 LOAD: AVG 0.299697 MAX 0.324322 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55872.4 LOAD: AVG 0.299697 MAX 0.324322 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55872.4 LOAD: AVG 0.299697 MAX 0.31604 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55872.4 LDB: =============== DONE WITH MIGRATION ================ 55872.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49066000 -418.725 -271.651 136.555 -271.651 -665.301 167.237 136.555 167.237 -640.607 GPRESSURE: 49066000 -561.741 -158.056 125.099 -114.237 -635.766 -9.19112 221.193 57.811 -559.865 PRESSAVG: 49066000 22.6744 16.0953 -5.81172 16.0953 -8.91974 -33.4408 -5.81172 -33.4408 -18.4489 GPRESSAVG: 49066000 21.4292 16.6178 -4.44932 17.4367 -9.24142 -33.9897 -5.79367 -34.012 -17.1635 TIMING: 49066000 CPU: 55874.3, 0.00845332/step Wall: 55874.3, 0.00845331/step, 2.19317 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49066000 1916.4595 10364.9395 6783.5853 84.2248 -67920.9062 -611.0378 0.0000 0.0000 21684.1395 -27698.5954 306.4769 -49382.7349 -27528.0761 309.2833 -574.8779 -585.7907 311840.9528 -1.5648 -1.6586 PRESSURE: 49066500 -0.885777 109.636 67.0183 109.636 -704.859 7.48316 67.0183 7.48316 -489.933 GPRESSURE: 49066500 -93.9362 108.264 55.1666 54.1349 -600.183 -81.1178 160.241 -133.698 -509.45 PRESSAVG: 49066500 10.479 30.1834 14.2869 30.1834 -8.90382 -34.1189 14.2869 -34.1189 -2.71429 GPRESSAVG: 49066500 9.6643 29.4333 15.269 29.6545 -9.46614 -31.4421 15.3652 -34.3764 -2.05325 TIMING: 49066500 CPU: 55878.5, 0.00844279/step Wall: 55878.5, 0.0084428/step, 2.18926 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49066500 1884.6104 10352.1426 6819.3018 79.0081 -67938.8633 -734.2171 0.0000 0.0000 22139.4841 -27398.5334 312.9126 -49538.0175 -27218.5536 308.4601 -398.5593 -401.1895 309336.5186 -0.3797 -0.6184 PRESSURE: 49067000 415.855 -46.5983 436.688 -46.5983 -239.261 -170.032 436.688 -170.032 196.222 GPRESSURE: 49067000 238.056 113.064 437.963 123.254 5.60091 8.78519 352.739 28.9042 209.702 PRESSAVG: 49067000 17.5025 -28.2336 27.4689 -28.2336 -19.6146 3.37978 27.4689 3.37978 -12.3841 GPRESSAVG: 49067000 14.9115 -29.4253 26.3315 -27.4103 -20.1709 1.42852 26.2261 3.77274 -11.4812 TIMING: 49067000 CPU: 55882.8, 0.00846084/step Wall: 55882.8, 0.00846084/step, 2.19277 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49067000 1913.2116 10358.6030 6770.7685 82.1599 -67826.8843 -550.2602 0.0000 0.0000 21717.2049 -27535.1966 306.9442 -49252.4015 -27359.8860 309.2551 124.2719 151.1196 311983.3090 -4.8321 -5.5802 LDB: ============= START OF LOAD BALANCING ============== 55885.6 LDB: ============== END OF LOAD BALANCING =============== 55885.6 LDB: =============== DONE WITH MIGRATION ================ 55885.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55885.9 LDB: Largest compute 89 load 0.041637 is 13.9% of average load 0.298858 LDB: Average compute 0.010196 is 3.4% of average load 0.298858 LDB: TIME 55885.9 LOAD: AVG 0.298858 MAX 0.325682 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55885.9 LOAD: AVG 0.298858 MAX 0.325682 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55885.9 LOAD: AVG 0.298858 MAX 0.31512 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55886 LDB: =============== DONE WITH MIGRATION ================ 55886 Info: useSync: 1 useProxySync: 0 PRESSURE: 49067500 150.005 -125.732 -64.8109 -125.732 979.532 353.264 -64.8109 353.264 147.189 GPRESSURE: 49067500 215.407 -204.336 10.9105 -16.4523 755.152 355.737 -42.9427 178.053 321.149 PRESSAVG: 49067500 -60.6191 -11.2663 -4.79893 -11.2663 13.4182 -28.2556 -4.79893 -28.2556 -20.791 GPRESSAVG: 49067500 -60.3646 -12.0584 -5.7718 -11.3663 12.953 -28.3047 -4.97759 -27.3534 -20.738 TIMING: 49067500 CPU: 55887, 0.00851318/step Wall: 55887, 0.00851318/step, 2.20515 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49067500 1891.9471 10406.8961 6859.4215 91.9372 -68327.6358 -345.7606 0.0000 0.0000 21917.0137 -27506.1808 309.7682 -49423.1945 -27333.0677 308.7411 425.5754 430.5693 311048.6940 -22.6640 -22.7165 PRESSURE: 49068000 -645.038 -8.28674 165.33 -8.28674 -425.179 -320.586 165.33 -320.586 31.1155 GPRESSURE: 49068000 -552.524 47.38 83.3733 116.796 -473.94 -326.501 -2.45187 -101.247 87.48 PRESSAVG: 49068000 -42.4335 17.1564 -66.6983 17.1564 2.53015 19.543 -66.6983 19.543 -5.12896 GPRESSAVG: 49068000 -39.9213 17.638 -66.0139 18.0728 3.35586 19.3601 -66.5975 17.4717 -4.57297 TIMING: 49068000 CPU: 55891.2, 0.00842267/step Wall: 55891.2, 0.00842267/step, 2.18053 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49068000 1828.3545 10372.9043 6861.2251 82.6729 -67724.0302 -761.5260 0.0000 0.0000 22074.5337 -27265.8657 311.9946 -49340.3994 -27094.5586 310.4873 -346.3671 -312.9946 311389.3713 -15.0108 -13.7128 PRESSURE: 49068500 -27.8326 34.8784 287.083 34.8784 -1008.78 -171.803 287.083 -171.803 267.786 GPRESSURE: 49068500 5.26846 14.1466 238.399 127.791 -846.971 -150.54 379.944 -131.014 147.637 PRESSAVG: 49068500 -20.0949 -34.5807 19.4514 -34.5807 47.9841 24.3131 19.4514 24.3131 -12.9539 GPRESSAVG: 49068500 -20.1965 -33.5602 20.2209 -33.6641 49.6635 25.8955 19.3578 24.2158 -12.6514 TIMING: 49068500 CPU: 55895.5, 0.00842499/step Wall: 55895.5, 0.00842499/step, 2.17997 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49068500 1838.4076 10280.8203 6889.4243 90.6758 -67872.0333 -691.6038 0.0000 0.0000 22246.0517 -27218.2574 314.4188 -49464.3091 -27038.8257 310.8679 -256.2744 -231.3551 310256.7980 4.9784 5.6052 LDB: ============= START OF LOAD BALANCING ============== 55899.1 LDB: ============== END OF LOAD BALANCING =============== 55899.1 LDB: =============== DONE WITH MIGRATION ================ 55899.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55899.4 LDB: Largest compute 2961 load 0.040282 is 13.4% of average load 0.301482 LDB: Average compute 0.010288 is 3.4% of average load 0.301482 LDB: TIME 55899.4 LOAD: AVG 0.301482 MAX 0.327296 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55899.4 LOAD: AVG 0.301482 MAX 0.327296 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55899.5 LOAD: AVG 0.301482 MAX 0.317738 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55899.5 LDB: =============== DONE WITH MIGRATION ================ 55899.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49069000 211.399 294.553 -177.078 294.553 -18.1561 268.381 -177.078 268.381 -395.025 GPRESSURE: 49069000 259.622 251.77 -277.511 213.759 -233.493 130.998 -86.4844 297.585 -117.668 PRESSAVG: 49069000 -57.9634 -15.763 38.4411 -15.763 67.1566 -3.25232 38.4411 -3.25232 2.55153 GPRESSAVG: 49069000 -58.9762 -17.1029 35.4001 -16.258 67.1587 -2.99616 38.2689 -2.73322 2.6573 TIMING: 49069000 CPU: 55899.7, 0.00843566/step Wall: 55899.7, 0.00843567/step, 2.18156 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49069000 1931.2689 10302.0530 6784.3901 81.1522 -67516.9402 -742.2495 0.0000 0.0000 22076.0381 -27084.2874 312.0158 -49160.3254 -26912.2206 310.7971 -67.2607 -30.5131 310532.3170 3.9149 3.6133 PRESSURE: 49069500 -155.361 -371.53 -38.073 -371.53 -216.612 125.31 -38.073 125.31 47.0409 GPRESSURE: 49069500 -47.6799 -226.994 -148.552 -193.091 -256.537 87.7159 -91.1541 104.433 108.82 PRESSAVG: 49069500 25.0281 -99.5554 -52.769 -99.5554 -17.1901 10.9103 -52.769 10.9103 7.79117 GPRESSAVG: 49069500 25.0493 -99.8347 -51.7355 -99.6434 -17.0286 8.19623 -49.679 11.1607 7.30037 TIMING: 49069500 CPU: 55903.9, 0.00845525/step Wall: 55903.9, 0.00845525/step, 2.18545 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49069500 1893.4947 10320.3017 6906.3933 89.1904 -67623.9202 -744.1534 0.0000 0.0000 21867.0514 -27291.6422 309.0621 -49158.6936 -27130.3882 310.8592 -108.3106 -65.1326 310414.6742 5.2097 5.1070 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 -671.111 -25.7904 301.117 -25.7904 143.712 24.7971 301.117 24.7971 -311.364 GPRESSURE: 49070000 -559.96 79.3124 154.292 57.5353 124.915 43.9575 242.892 75.0033 -378.593 PRESSAVG: 49070000 -42.4142 -37.5567 39.9032 -37.5567 41.1849 -24.0963 39.9032 -24.0963 2.41505 GPRESSAVG: 49070000 -40.7316 -37.9387 40.6494 -36.5784 41.6961 -23.1255 40.1962 -24.5295 1.64443 TIMING: 49070000 CPU: 55908.1, 0.00845638/step Wall: 55908.1, 0.00845638/step, 2.18457 hours remaining, 3881.890625 MB of memory 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 1857.2936 10376.6260 6853.8646 63.5721 -67689.9013 -635.3599 0.0000 0.0000 21878.5564 -27295.3485 309.2247 -49173.9049 -27126.9069 309.9024 -279.5878 -271.2129 311492.3446 0.3952 0.8697 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49070000 LDB: ============= START OF LOAD BALANCING ============== 55912.6 LDB: ============== END OF LOAD BALANCING =============== 55912.6 LDB: =============== DONE WITH MIGRATION ================ 55912.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55913 LDB: Largest compute 2961 load 0.042719 is 14.2% of average load 0.300433 LDB: Average compute 0.010248 is 3.4% of average load 0.300433 LDB: TIME 55913 LOAD: AVG 0.300433 MAX 0.322128 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55913 LOAD: AVG 0.300433 MAX 0.322128 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55913 LOAD: AVG 0.300433 MAX 0.316559 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55913 LDB: =============== DONE WITH MIGRATION ================ 55913 Info: useSync: 1 useProxySync: 0 PRESSURE: 49070500 219.426 464.041 339.232 464.041 260.375 -109.237 339.232 -109.237 200.597 GPRESSURE: 49070500 302.49 224.812 312.354 287.156 258.668 -233.452 302.487 -10.9197 102.948 PRESSAVG: 49070500 -50.7211 -44.035 46.3318 -44.035 93.7621 2.11279 46.3318 2.11279 30.4699 GPRESSAVG: 49070500 -50.3596 -45.1067 45.2586 -43.8599 93.853 -1.62387 46.5747 1.39383 30.1515 TIMING: 49070500 CPU: 55912.4, 0.00846652/step Wall: 55912.4, 0.00846652/step, 2.18601 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49070500 1829.1201 10409.1772 6784.6815 90.5553 -67943.8585 -559.7288 0.0000 0.0000 22041.6125 -27348.4408 311.5293 -49390.0533 -27176.4928 308.7586 226.7993 221.3689 310401.3380 24.5036 24.5483 PRESSURE: 49071000 -663.417 180.748 -289.861 180.748 -491.842 -260.927 -289.861 -260.927 370.683 GPRESSURE: 49071000 -718.687 334.764 -424.707 226.586 -323.725 -338.86 -286.401 -47.201 354.671 PRESSAVG: 49071000 20.7596 -28.1038 1.02071 -28.1038 33.8736 15.6339 1.02071 15.6339 25.0719 GPRESSAVG: 49071000 19.5186 -26.9735 1.0427 -33.3417 35.7578 14.5896 0.854622 15.2367 25.1707 TIMING: 49071000 CPU: 55916.6, 0.00843284/step Wall: 55916.6, 0.00843284/step, 2.17614 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49071000 1861.2623 10411.2396 6836.2395 82.1118 -67698.6871 -667.1027 0.0000 0.0000 21896.8712 -27278.0655 309.4835 -49174.9366 -27108.3475 309.9992 -261.5255 -229.2470 310137.4492 26.5684 26.8157 PRESSURE: 49071500 -261.624 191.98 307.249 191.98 337.176 -19.9404 307.249 -19.9404 377.519 GPRESSURE: 49071500 -187.182 131.483 179.59 4.17667 304.077 3.60196 179.716 -122.02 368.792 PRESSAVG: 49071500 -71.2177 -4.83315 -9.66604 -4.83315 25.2147 18.1217 -9.66604 18.1217 -40.2826 GPRESSAVG: 49071500 -70.5417 -5.6818 -11.6939 -5.24358 23.8711 17.3169 -9.33939 19.6135 -42.0876 TIMING: 49071500 CPU: 55920.8, 0.0084112/step Wall: 55920.8, 0.0084112/step, 2.16939 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49071500 1866.9451 10461.7668 6816.0196 74.4060 -67828.0684 -656.1969 0.0000 0.0000 22186.2985 -27078.8292 313.5742 -49265.1277 -26902.1940 310.5830 151.0237 161.8957 310879.0431 -28.7619 -29.5861 LDB: ============= START OF LOAD BALANCING ============== 55926.1 LDB: ============== END OF LOAD BALANCING =============== 55926.1 LDB: =============== DONE WITH MIGRATION ================ 55926.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55926.4 LDB: Largest compute 1378 load 0.041360 is 13.8% of average load 0.299029 LDB: Average compute 0.010218 is 3.4% of average load 0.299029 LDB: TIME 55926.4 LOAD: AVG 0.299029 MAX 0.323483 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55926.4 LOAD: AVG 0.299029 MAX 0.323483 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55926.4 LOAD: AVG 0.299029 MAX 0.315275 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55926.4 LDB: =============== DONE WITH MIGRATION ================ 55926.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49072000 81.5623 129.137 -129.866 129.137 183.162 96.8384 -129.866 96.8384 -260.02 GPRESSURE: 49072000 -92.1865 -11.0494 -113.158 -5.02639 320.406 207.753 -15.6462 75.1159 -133.555 PRESSAVG: 49072000 -80.8834 -3.02538 31.5904 -3.02538 13.8306 -26.2051 31.5904 -26.2051 10.5678 GPRESSAVG: 49072000 -82.3755 -4.90841 31.7144 -2.13566 14.7634 -27.4751 31.3799 -27.3454 9.89615 TIMING: 49072000 CPU: 55925, 0.00840376/step Wall: 55925, 0.00840376/step, 2.1663 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49072000 1858.5693 10315.3397 6815.7974 88.3188 -67830.7304 -581.4003 0.0000 0.0000 22183.6353 -27150.4702 313.5366 -49334.1054 -26971.9585 311.0885 1.5680 31.5550 311182.0542 -18.8284 -19.2387 PRESSURE: 49072500 40.0894 297.591 -498.152 297.591 462.552 -502.434 -498.152 -502.434 -195.603 GPRESSURE: 49072500 -95.3348 147.344 -512.822 166.128 518.801 -497.17 -314.635 -383.724 -134.548 PRESSAVG: 49072500 -49.3831 -72.5912 -8.28498 -72.5912 50.9269 -34.9315 -8.28498 -34.9315 -11.732 GPRESSAVG: 49072500 -47.2491 -71.7184 -7.62967 -74.0216 49.2288 -33.0203 -9.29564 -33.3873 -12.6554 TIMING: 49072500 CPU: 55929.2, 0.00841907/step Wall: 55929.2, 0.00841906/step, 2.16908 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49072500 1871.4073 10309.5602 6836.1966 93.9881 -67662.9519 -625.8931 0.0000 0.0000 22066.3156 -27111.3772 311.8784 -49177.6928 -26934.1249 310.6550 102.3462 96.3061 311725.2054 -3.3960 -3.5586 PRESSURE: 49073000 -495.722 285.557 -437.679 285.557 -377.547 -22.9133 -437.679 -22.9133 -799.036 GPRESSURE: 49073000 -422.964 168.92 -421.806 307.353 -391.278 -22.3014 -300.265 102.522 -820.395 PRESSAVG: 49073000 0.431801 -2.25064 -15.6269 -2.25064 -23.1431 39.6183 -15.6269 39.6183 4.63859 GPRESSAVG: 49073000 0.337692 -2.34633 -16.9711 -0.551773 -22.975 38.8279 -15.7821 37.8231 3.57668 TIMING: 49073000 CPU: 55933.4, 0.00845664/step Wall: 55933.4, 0.00845665/step, 2.17759 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49073000 1910.5857 10359.4715 6822.6675 78.2660 -67842.9695 -732.9929 0.0000 0.0000 21847.4287 -27557.5430 308.7847 -49404.9717 -27387.8220 310.3767 -557.4350 -544.8789 311720.8452 -6.0242 -6.3535 PRESSURE: 49073500 -414.694 -115.947 128.262 -115.947 -9.91746 65.521 128.262 65.521 -354.109 GPRESSURE: 49073500 -381.211 -84.6715 161.31 -154.895 16.0537 -110.481 212.833 120.131 -309.959 PRESSAVG: 49073500 -11.7163 24.0172 1.97793 24.0172 57.9117 58.5244 1.97793 58.5244 3.5246 GPRESSAVG: 49073500 -11.7664 23.1456 1.57902 25.1455 58.5509 58.868 3.14674 60.4678 3.04187 TIMING: 49073500 CPU: 55937.7, 0.00854157/step Wall: 55937.7, 0.00854157/step, 2.19827 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49073500 1888.5046 10360.9712 6870.1529 84.4536 -67862.9431 -531.8565 0.0000 0.0000 21966.0622 -27224.6550 310.4615 -49190.7172 -27056.5382 310.0133 -259.5734 -225.0387 309624.0692 16.5733 16.6088 LDB: ============= START OF LOAD BALANCING ============== 55939.7 LDB: ============== END OF LOAD BALANCING =============== 55939.7 LDB: =============== DONE WITH MIGRATION ================ 55939.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55940 LDB: Largest compute 2961 load 0.042403 is 14.1% of average load 0.301436 LDB: Average compute 0.010295 is 3.4% of average load 0.301436 LDB: TIME 55940 LOAD: AVG 0.301436 MAX 0.329613 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55940 LOAD: AVG 0.301436 MAX 0.329613 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55940 LOAD: AVG 0.301436 MAX 0.317959 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55940 LDB: =============== DONE WITH MIGRATION ================ 55940 Info: useSync: 1 useProxySync: 0 PRESSURE: 49074000 88.1881 40.18 127.646 40.18 135.024 -57.8149 127.646 -57.8149 -177.279 GPRESSURE: 49074000 97.6266 -115.719 135.241 101.285 124.431 66.2678 82.1926 -72.2656 -148.441 PRESSAVG: 49074000 -35.1135 17.8766 19.944 17.8766 27.174 31.4972 19.944 31.4972 -7.93749 GPRESSAVG: 49074000 -33.9503 20.1049 21.483 17.4715 25.9009 32.1359 19.4634 32.3864 -6.42766 TIMING: 49074000 CPU: 55941.9, 0.00848719/step Wall: 55941.9, 0.00848719/step, 2.18309 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49074000 1875.3852 10429.3087 6856.5504 93.1256 -67923.8357 -569.9110 0.0000 0.0000 22077.8271 -27161.5497 312.0411 -49239.3768 -26997.9243 310.2402 15.3109 24.5386 310662.1209 -5.2923 -4.8257 PRESSURE: 49074500 -410.697 -171.954 -249.618 -171.954 -216.144 -169.729 -249.618 -169.729 132.239 GPRESSURE: 49074500 -405.551 -129.016 -226.406 -280.395 -226.395 -219.295 -205.262 -141.072 133.391 PRESSAVG: 49074500 -3.10873 10.9365 5.39338 10.9365 8.47533 -61.0358 5.39338 -61.0358 28.4186 GPRESSAVG: 49074500 -2.17894 10.897 6.23173 12.2064 7.74473 -62.6602 5.50476 -60.7642 27.4506 TIMING: 49074500 CPU: 55946.1, 0.00839662/step Wall: 55946.1, 0.00839662/step, 2.15863 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49074500 1823.4646 10369.0958 6861.7652 83.6012 -67481.4529 -789.2432 0.0000 0.0000 21840.5398 -27292.2294 308.6874 -49132.7693 -27115.2297 310.3284 -164.8674 -166.1850 311558.4752 11.2617 11.0055 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 -112.374 -218.886 153.401 -218.886 -308.885 58.7742 153.401 58.7742 -386.872 GPRESSURE: 49075000 -106.17 -76.1783 -46.7326 -208.833 -327.867 114.355 170.846 24.1923 -377.472 PRESSAVG: 49075000 -42.5514 6.52352 -0.99545 6.52352 43.4121 10.619 -0.99545 10.619 12.1129 GPRESSAVG: 49075000 -42.7172 7.30595 1.6257 8.30204 42.7966 12.111 -0.67899 12.1426 12.2634 TIMING: 49075000 CPU: 55950.4, 0.00849094/step Wall: 55950.4, 0.00849094/step, 2.1817 hours remaining, 3881.890625 MB of memory 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 1884.4529 10196.4202 6861.0350 81.1846 -67930.3729 -666.5133 0.0000 0.0000 21952.6030 -27621.1904 310.2712 -49573.7934 -27446.5263 309.3589 -269.3772 -270.5029 311220.8866 4.3245 4.1143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49075000 LDB: ============= START OF LOAD BALANCING ============== 55953.2 LDB: ============== END OF LOAD BALANCING =============== 55953.2 LDB: =============== DONE WITH MIGRATION ================ 55953.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55953.5 LDB: Largest compute 167 load 0.044037 is 14.7% of average load 0.300085 LDB: Average compute 0.010222 is 3.4% of average load 0.300085 LDB: TIME 55953.6 LOAD: AVG 0.300085 MAX 0.330259 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55953.6 LOAD: AVG 0.300085 MAX 0.330259 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55953.6 LOAD: AVG 0.300085 MAX 0.316559 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55953.6 LDB: =============== DONE WITH MIGRATION ================ 55953.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49075500 -230.378 -134.123 471.529 -134.123 396.153 66.8103 471.529 66.8103 -535.816 GPRESSURE: 49075500 -149.125 -244.078 385.428 -21.8491 360.555 -69.8199 331.297 108.685 -506.917 PRESSAVG: 49075500 13.8897 -35.5112 61.9216 -35.5112 30.8191 54.9063 61.9216 54.9063 -12.4692 GPRESSAVG: 49075500 13.1762 -35.1148 57.8512 -34.8095 30.2931 54.0345 62.7821 56.4096 -11.3668 TIMING: 49075500 CPU: 55954.6, 0.00847068/step Wall: 55954.6, 0.00847068/step, 2.17532 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49075500 1861.5166 10245.8996 6831.0552 86.5505 -68148.8337 -509.8299 0.0000 0.0000 22008.1400 -27625.5016 311.0562 -49633.6416 -27463.0296 308.8135 -123.3467 -98.4958 311060.7431 10.7465 10.7008 PRESSURE: 49076000 -361.745 -385.601 -72.6666 -385.601 -353.635 -360.446 -72.6666 -360.446 -0.994596 GPRESSURE: 49076000 -355.965 -174.911 -34.9511 -317.475 -369.989 -290.121 -337.34 -379.427 41.1459 PRESSAVG: 49076000 -32.1899 -8.41108 25.141 -8.41108 29.3819 4.46709 25.141 4.46709 1.48417 GPRESSAVG: 49076000 -32.147 -8.33065 26.7479 -7.28276 29.0663 5.46848 23.6476 3.37888 -0.556958 TIMING: 49076000 CPU: 55958.9, 0.00849204/step Wall: 55958.9, 0.00849204/step, 2.17962 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49076000 1924.3121 10277.0332 6784.8758 81.4350 -67795.1453 -484.8689 0.0000 0.0000 21983.9522 -27228.4061 310.7143 -49212.3582 -27049.0071 308.9381 -238.7913 -228.2693 312466.3880 -0.4413 -1.2126 PRESSURE: 49076500 231.402 -456.758 -234.501 -456.758 359.983 137.872 -234.501 137.872 456.367 GPRESSURE: 49076500 229.986 -269.938 -159.407 -457.047 320.905 302.559 -181.028 135.586 573.674 PRESSAVG: 49076500 -18.9028 -19.0928 16.3032 -19.0928 31.0524 25.5849 16.3032 25.5849 1.05339 GPRESSAVG: 49076500 -20.1231 -19.395 18.0613 -19.4512 32.3566 25.9954 18.6912 26.6107 0.562588 TIMING: 49076500 CPU: 55963.1, 0.00849227/step Wall: 55963.1, 0.00849227/step, 2.1785 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49076500 1826.3663 10307.1027 6811.4352 89.5155 -67844.7060 -609.8420 0.0000 0.0000 22111.1502 -27308.9781 312.5121 -49420.1282 -27126.7959 311.0697 349.2508 374.8550 310212.0838 4.4010 4.2654 LDB: ============= START OF LOAD BALANCING ============== 55966.8 LDB: ============== END OF LOAD BALANCING =============== 55966.8 LDB: =============== DONE WITH MIGRATION ================ 55966.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55967.1 LDB: Largest compute 2942 load 0.042685 is 14.2% of average load 0.301509 LDB: Average compute 0.010257 is 3.4% of average load 0.301509 LDB: TIME 55967.1 LOAD: AVG 0.301509 MAX 0.323974 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55967.1 LOAD: AVG 0.301509 MAX 0.323974 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55967.1 LOAD: AVG 0.301509 MAX 0.318054 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55967.1 LDB: =============== DONE WITH MIGRATION ================ 55967.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49077000 299.916 -239.767 69.4138 -239.767 -199.499 526.726 69.4138 526.726 106.399 GPRESSURE: 49077000 191.624 -125.503 172.772 -283.915 -40.0288 416.016 383.523 423.181 121.725 PRESSAVG: 49077000 29.1169 -4.89675 4.57145 -4.89675 41.4435 6.83464 4.57145 6.83464 -0.322172 GPRESSAVG: 49077000 30.7164 -5.64727 5.82388 -4.1731 41.6559 5.28881 4.31169 4.84127 0.0858996 TIMING: 49077000 CPU: 55967.4, 0.00850228/step Wall: 55967.4, 0.00850228/step, 2.17989 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49077000 1898.9175 10209.2829 6853.0830 89.0556 -67745.0357 -695.8015 0.0000 0.0000 22100.9156 -27289.5824 312.3674 -49390.4981 -27107.6346 310.5134 68.9384 91.1064 310732.2451 23.4127 24.1527 PRESSURE: 49077500 148.822 270.253 -65.5107 270.253 826.904 -64.4646 -65.5107 -64.4646 641.131 GPRESSURE: 49077500 337.724 233.911 73.3997 16.1484 677.343 126.148 13.2217 -24.7202 741.354 PRESSAVG: 49077500 49.8291 -32.9547 45.1535 -32.9547 1.60258 87.4761 45.1535 87.4761 5.50137 GPRESSAVG: 49077500 50.4271 -32.2054 46.1827 -34.4407 2.32011 90.4058 44.0133 88.8284 6.0326 TIMING: 49077500 CPU: 55971.6, 0.00841542/step Wall: 55971.6, 0.00841542/step, 2.15645 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49077500 1861.3531 10431.6469 6850.0776 96.7767 -67729.7053 -557.3692 0.0000 0.0000 22104.6950 -26942.5253 312.4209 -49047.2202 -26777.1200 311.6725 538.9521 585.4738 311924.1019 18.9777 19.5933 PRESSURE: 49078000 -359.794 -119.548 113.18 -119.548 -48.2873 -248.125 113.18 -248.125 -526.552 GPRESSURE: 49078000 -422.676 -223.645 -100.146 -76.4254 112.247 -155.712 124.21 -111.595 -538.32 PRESSAVG: 49078000 -3.78332 -22.7889 43.932 -22.7889 31.3914 62.1024 43.932 62.1024 2.61506 GPRESSAVG: 49078000 -2.83793 -24.4985 44.732 -20.4941 30.7367 61.5932 43.5439 62.016 3.94783 TIMING: 49078000 CPU: 55975.8, 0.00855802/step Wall: 55975.8, 0.00855802/step, 2.1918 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49078000 1915.3904 10581.9002 6820.4701 81.8858 -67723.6375 -776.6851 0.0000 0.0000 22049.9299 -27050.7462 311.6468 -49100.6761 -26882.1350 311.9234 -311.5446 -282.9163 310951.1615 10.0744 10.6155 LDB: ============= START OF LOAD BALANCING ============== 55980.4 LDB: ============== END OF LOAD BALANCING =============== 55980.4 LDB: =============== DONE WITH MIGRATION ================ 55980.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55980.7 LDB: Largest compute 128 load 0.040624 is 13.5% of average load 0.299979 LDB: Average compute 0.010241 is 3.4% of average load 0.299979 LDB: TIME 55980.7 LOAD: AVG 0.299979 MAX 0.320295 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55980.7 LOAD: AVG 0.299979 MAX 0.320295 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55980.7 LOAD: AVG 0.299979 MAX 0.315943 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55980.7 LDB: =============== DONE WITH MIGRATION ================ 55980.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49078500 69.1468 -58.8233 41.2714 -58.8233 298.578 122.17 41.2714 122.17 -88.3448 GPRESSURE: 49078500 -15.7495 -182.441 90.7885 -163.17 307.41 -68.9269 -65.0393 165.974 -14.1986 PRESSAVG: 49078500 -74.6933 -42.3073 -42.5586 -42.3073 91.5154 -30.5791 -42.5586 -30.5791 24.7496 GPRESSAVG: 49078500 -76.0008 -40.4915 -44.6639 -42.1755 91.6483 -31.2527 -42.7729 -30.3696 26.0346 TIMING: 49078500 CPU: 55980.1, 0.00844521/step Wall: 55980.1, 0.00844521/step, 2.16174 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49078500 1859.6568 10331.7956 6819.4826 80.4130 -67680.5863 -640.3282 0.0000 0.0000 22070.2628 -27159.3039 311.9342 -49229.5667 -26992.8603 311.2500 93.1265 92.4874 312739.8641 13.8572 13.8940 PRESSURE: 49079000 -167.621 200.429 -86.1266 200.429 722.078 -137.88 -86.1266 -137.88 852.552 GPRESSURE: 49079000 -194.494 92.6176 -48.0512 141.238 735.043 -70.494 33.3269 -174.565 913.726 PRESSAVG: 49079000 -93.7925 -12.7421 2.98191 -12.7421 89.8693 24.9465 2.98191 24.9465 -8.75803 GPRESSAVG: 49079000 -94.4308 -12.1273 2.50194 -12.407 90.0576 26.1547 2.46506 26.7362 -9.57826 TIMING: 49079000 CPU: 55984.3, 0.00843028/step Wall: 55984.3, 0.00843028/step, 2.15675 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49079000 1869.3495 10357.4337 6806.4958 89.9697 -67563.1665 -633.9444 0.0000 0.0000 21908.3457 -27165.5166 309.6457 -49073.8622 -26998.6711 310.7084 469.0030 484.7583 312624.3933 -4.2271 -4.6505 PRESSURE: 49079500 -77.6382 -74.667 -284.622 -74.667 -424.83 5.04258 -284.622 5.04258 97.7956 GPRESSURE: 49079500 -235.965 -313.753 -132.192 -37.5305 -357.631 -160.993 -378.494 -26.6146 190.32 PRESSAVG: 49079500 -40.1966 12.3776 -22.7548 12.3776 15.3446 21.9215 -22.7548 21.9215 6.47468 GPRESSAVG: 49079500 -42.641 13.3436 -21.6254 11.3458 16.1909 20.3814 -20.0035 23.2373 5.7878 TIMING: 49079500 CPU: 55988.5, 0.00842595/step Wall: 55988.5, 0.00842595/step, 2.15447 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49079500 1887.5710 10307.1077 6795.4612 87.3870 -67573.1738 -735.8992 0.0000 0.0000 21837.9211 -27393.6250 308.6504 -49231.5461 -27222.4853 309.0539 -134.8907 -134.4255 312629.1721 -6.1258 -6.8874 LDB: ============= START OF LOAD BALANCING ============== 55993.8 LDB: ============== END OF LOAD BALANCING =============== 55993.8 LDB: =============== DONE WITH MIGRATION ================ 55993.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55994.2 LDB: Largest compute 2942 load 0.042993 is 14.4% of average load 0.299163 LDB: Average compute 0.010245 is 3.4% of average load 0.299163 LDB: TIME 55994.2 LOAD: AVG 0.299163 MAX 0.325303 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 55994.2 LOAD: AVG 0.299163 MAX 0.325303 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 55994.2 LOAD: AVG 0.299163 MAX 0.314866 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 55994.2 LDB: =============== DONE WITH MIGRATION ================ 55994.2 Info: useSync: 1 useProxySync: 0 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 114.165 3.82825 -0.485297 3.82825 -187.633 -44.3654 -0.485297 -44.3654 365.906 GPRESSURE: 49080000 166.15 54.542 108.762 119.179 -212.318 -19.8291 -186.047 90.3615 422.003 PRESSAVG: 49080000 -8.95394 15.2946 31.6175 15.2946 -31.0472 -0.45436 31.6175 -0.45436 -26.3605 GPRESSAVG: 49080000 -10.0659 15.4859 31.2798 14.9234 -29.9943 1.86797 30.4098 -0.73489 -25.0029 TIMING: 49080000 CPU: 55992.7, 0.00846929/step Wall: 55992.7, 0.00846929/step, 2.16437 hours remaining, 3881.890625 MB of memory 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 1890.9316 10321.2401 6821.7158 78.7615 -68085.6391 -336.5393 0.0000 0.0000 21879.1495 -27430.3799 309.2331 -49309.5294 -27266.2635 309.5038 97.4795 125.2784 312096.4992 -22.1206 -21.6877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49080000 PRESSURE: 49080500 -672.774 -44.7602 -269.971 -44.7602 173.324 66.3457 -269.971 66.3457 164.35 GPRESSURE: 49080500 -513.994 -243.061 -230.274 -79.9 44.5472 -11.6762 -287.311 77.8604 249.128 PRESSAVG: 49080500 55.0974 -7.99204 33.2254 -7.99204 11.4701 31.3666 33.2254 31.3666 -30.5148 GPRESSAVG: 49080500 57.9172 -10.8173 34.5135 -8.08756 12.5378 30.6286 34.3216 31.3424 -30.5623 TIMING: 49080500 CPU: 55996.9, 0.00837104/step Wall: 55996.9, 0.00837104/step, 2.1381 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49080500 1880.4175 10405.1188 6901.2699 76.2326 -67782.2322 -639.1842 0.0000 0.0000 21921.8673 -27236.5103 309.8368 -49158.3776 -27069.4888 309.4747 -111.7001 -73.4399 312810.0504 12.0176 13.2976 PRESSURE: 49081000 -489.046 238.747 171.138 238.747 519.011 230.5 171.138 230.5 408.72 GPRESSURE: 49081000 -517.386 260.956 190.909 86.8222 543.832 156.625 259.611 163.064 483.586 PRESSAVG: 49081000 21.0893 28.6014 -24.6703 28.6014 -16.7668 -19.371 -24.6703 -19.371 -13.4453 GPRESSAVG: 49081000 20.3331 28.5385 -22.9936 30.1379 -15.1805 -18.1207 -23.3089 -18.3539 -13.091 TIMING: 49081000 CPU: 56001.1, 0.00838745/step Wall: 56001.1, 0.00838745/step, 2.14113 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49081000 1850.9579 10517.6716 6856.1042 74.9697 -67824.7778 -551.7339 0.0000 0.0000 21815.1761 -27261.6322 308.3289 -49076.8083 -27083.6542 310.9080 146.2282 170.0103 311915.9291 -3.0409 -2.6461 PRESSURE: 49081500 -88.2425 83.5963 -108.259 83.5963 -352.089 263.134 -108.259 263.134 -90.8401 GPRESSURE: 49081500 -83.2782 44.1142 25.3733 -24.1472 -201.6 282.235 -215.664 68.1346 -189.866 PRESSAVG: 49081500 8.60224 26.3374 3.7648 26.3374 7.63513 13.6577 3.7648 13.6577 14.2503 GPRESSAVG: 49081500 8.49968 25.6467 4.77133 26.3541 7.30277 12.5093 2.03824 11.6708 14.1762 TIMING: 49081500 CPU: 56005.3, 0.00833911/step Wall: 56005.3, 0.00833911/step, 2.12763 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49081500 1882.0374 10360.8868 6816.9394 86.0676 -67705.7453 -717.9797 0.0000 0.0000 22068.0430 -27209.7508 311.9028 -49277.7939 -27032.3853 310.8901 -177.0571 -158.2480 312004.5594 10.1625 9.9929 LDB: ============= START OF LOAD BALANCING ============== 56007.3 LDB: ============== END OF LOAD BALANCING =============== 56007.3 LDB: =============== DONE WITH MIGRATION ================ 56007.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56007.6 LDB: Largest compute 98 load 0.040814 is 13.6% of average load 0.299239 LDB: Average compute 0.010234 is 3.4% of average load 0.299239 LDB: TIME 56007.6 LOAD: AVG 0.299239 MAX 0.322335 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56007.6 LOAD: AVG 0.299239 MAX 0.322335 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56007.6 LOAD: AVG 0.299239 MAX 0.315699 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56007.6 LDB: =============== DONE WITH MIGRATION ================ 56007.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49082000 -429.451 424.539 -30.8872 424.539 305.798 23.3043 -30.8872 23.3043 -29.8965 GPRESSURE: 49082000 -174.127 352.278 -130.101 540.509 39.127 -82.8974 63.5603 188.257 44.1258 PRESSAVG: 49082000 -12.1956 20.9786 74.9411 20.9786 -12.3104 29.5313 74.9411 29.5313 -18.2832 GPRESSAVG: 49082000 -13.3541 20.7558 70.952 21.459 -13.485 28.8139 76.8426 30.5819 -16.4771 TIMING: 49082000 CPU: 56009.5, 0.00840547/step Wall: 56009.5, 0.00840547/step, 2.1434 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49082000 1836.1371 10311.8698 6878.6569 87.2130 -68068.9526 -485.6209 0.0000 0.0000 22023.1754 -27417.5213 311.2687 -49440.6967 -27238.6166 310.1553 -51.1832 -30.2915 311590.5265 -14.2631 -14.4387 PRESSURE: 49082500 -2.73583 -24.4663 -121.993 -24.4663 -224.761 -195.531 -121.993 -195.531 -600.967 GPRESSURE: 49082500 -131.898 110.698 -47.6897 -125.926 -175.654 -158.185 -60.2466 -113.779 -462.413 PRESSAVG: 49082500 47.9624 14.5627 -13.2727 14.5627 -105.912 -20.5041 -13.2727 -20.5041 -4.81035 GPRESSAVG: 49082500 48.7596 13.6986 -13.9983 15.5362 -106.205 -21.1229 -13.2261 -21.5163 -5.75129 TIMING: 49082500 CPU: 56013.7, 0.00837068/step Wall: 56013.7, 0.00837068/step, 2.13336 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49082500 1854.3306 10378.3028 6895.0446 79.2083 -68023.3718 -506.6744 0.0000 0.0000 22012.5070 -27310.6530 311.1179 -49323.1599 -27141.0136 309.7668 -276.1546 -256.6548 310007.0757 -20.9198 -21.0657 PRESSURE: 49083000 526.2 0.312583 109.345 0.312583 219.212 -111.048 109.345 -111.048 251.338 GPRESSURE: 49083000 397.018 77.5631 86.9952 -68.0977 290.508 -207.021 249.917 -283.098 325.64 PRESSAVG: 49083000 26.486 -47.3061 40.2456 -47.3061 -32.7044 -64.6651 40.2456 -64.6651 -2.63996 GPRESSAVG: 49083000 25.1571 -48.6746 38.5413 -48.8676 -32.5256 -63.132 38.8015 -66.8581 -2.12815 TIMING: 49083000 CPU: 56017.9, 0.00841251/step Wall: 56017.9, 0.0084125/step, 2.14285 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49083000 1795.9876 10453.7539 6842.3908 100.9068 -68120.9149 -571.0596 0.0000 0.0000 22023.7708 -27475.1646 311.2771 -49498.9354 -27303.2279 310.1238 332.2499 337.7219 310225.8811 -2.9528 -3.1655 LDB: ============= START OF LOAD BALANCING ============== 56020.7 LDB: ============== END OF LOAD BALANCING =============== 56020.7 LDB: =============== DONE WITH MIGRATION ================ 56020.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56021 LDB: Largest compute 103 load 0.041666 is 13.9% of average load 0.299973 LDB: Average compute 0.010251 is 3.4% of average load 0.299973 LDB: TIME 56021 LOAD: AVG 0.299973 MAX 0.322399 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56021 LOAD: AVG 0.299973 MAX 0.322399 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56021 LOAD: AVG 0.299973 MAX 0.316053 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56021 LDB: =============== DONE WITH MIGRATION ================ 56021 Info: useSync: 1 useProxySync: 0 PRESSURE: 49083500 204.52 -82.5149 -173.188 -82.5149 -410.159 117.677 -173.188 117.677 -380.252 GPRESSURE: 49083500 132.142 62.7721 -214.31 -67.734 -228.274 178.329 -191.262 57.4531 -456.472 PRESSAVG: 49083500 11.666 -17.159 -9.04474 -17.159 -32.2645 30.9223 -9.04474 30.9223 19.326 GPRESSAVG: 49083500 10.8316 -16.7109 -8.02116 -13.9972 -31.5826 31.9009 -8.88209 33.5474 20.3616 TIMING: 49083500 CPU: 56022.1, 0.00839156/step Wall: 56022.1, 0.00839156/step, 2.13635 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49083500 1850.0007 10288.9773 6838.3946 87.2797 -68124.8940 -494.0644 0.0000 0.0000 22001.7341 -27552.5721 310.9656 -49554.3061 -27374.0192 310.0045 -195.2971 -184.2016 311141.2938 -0.4241 -0.1298 PRESSURE: 49084000 -126.21 -262.297 -26.8473 -262.297 -1056.71 242.385 -26.8473 242.385 -208.744 GPRESSURE: 49084000 -95.8907 -388.269 145.693 -291.727 -907.416 210.823 86.1957 52.495 -314.731 PRESSAVG: 49084000 21.7437 -17.9726 6.4334 -17.9726 -40.2594 -8.22781 6.4334 -8.22781 33.7869 GPRESSAVG: 49084000 23.2189 -15.1081 6.65451 -20.924 -40.9028 -9.45453 4.7355 -6.73834 33.9357 TIMING: 49084000 CPU: 56026.3, 0.00836812/step Wall: 56026.3, 0.00836812/step, 2.12922 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49084000 1909.4525 10232.8276 6902.9327 83.5220 -67946.0100 -649.7893 0.0000 0.0000 21952.2982 -27514.7664 310.2669 -49467.0646 -27334.1102 309.3701 -463.8882 -439.3461 312219.4494 5.0904 5.4173 PRESSURE: 49084500 75.4912 85.6191 -96.9012 85.6191 389.5 -23.3355 -96.9012 -23.3355 565.192 GPRESSURE: 49084500 5.21154 155.427 -129.614 -84.9131 387.899 42.3464 24.4349 58.1274 667.961 PRESSAVG: 49084500 52.4555 -14.5894 27.5612 -14.5894 22.1793 79.7212 27.5612 79.7212 0.155546 GPRESSAVG: 49084500 51.1095 -13.2713 27.3247 -17.5012 20.0911 79.5179 28.0378 79.2349 0.522297 TIMING: 49084500 CPU: 56030.5, 0.00843718/step Wall: 56030.5, 0.00843718/step, 2.14562 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49084500 1860.3570 10364.6181 6830.7978 93.0927 -68271.5877 -342.6357 0.0000 0.0000 21797.5100 -27667.8479 308.0792 -49465.3579 -27499.4086 308.4843 343.3946 353.6906 311457.5222 24.9301 23.9076 LDB: ============= START OF LOAD BALANCING ============== 56034.1 LDB: ============== END OF LOAD BALANCING =============== 56034.1 LDB: =============== DONE WITH MIGRATION ================ 56034.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56034.5 LDB: Largest compute 1378 load 0.041447 is 13.7% of average load 0.302302 LDB: Average compute 0.010286 is 3.4% of average load 0.302302 LDB: TIME 56034.5 LOAD: AVG 0.302302 MAX 0.321462 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56034.5 LOAD: AVG 0.302302 MAX 0.321462 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56034.5 LOAD: AVG 0.302302 MAX 0.318692 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56034.5 LDB: =============== DONE WITH MIGRATION ================ 56034.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49085000 WRITING COORDINATES TO RESTART FILE AT STEP 49085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49085000 476.161 -7.38165 -10.9248 -7.38165 8.07824 -54.6608 -10.9248 -54.6608 278.888 GPRESSURE: 49085000 635.342 138.714 161.746 3.36422 -45.1383 -87.5849 91.6564 -20.2892 285.422 PRESSAVG: 49085000 44.5725 -24.9367 4.53531 -24.9367 -20.3852 99.8633 4.53531 99.8633 26.1169 GPRESSAVG: 49085000 46.3581 -28.6822 5.67845 -22.7728 -19.5246 97.8846 4.32798 100.643 23.7318 TIMING: 49085000 CPU: 56034.7, 0.00843919/step Wall: 56034.7, 0.00843919/step, 2.14496 hours remaining, 3881.890625 MB of memory 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 1862.6550 10252.7296 6836.9070 85.2147 -68141.1603 -405.0904 0.0000 0.0000 21739.2659 -27769.4785 307.2560 -49508.7444 -27603.1567 308.4917 254.3759 291.8751 311508.8916 16.7681 16.8551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49085000 PRESSURE: 49085500 -217.375 144.824 352.48 144.824 -19.3838 -165.071 352.48 -165.071 -267.428 GPRESSURE: 49085500 -187.026 43.2316 209.094 31.5926 -54.8527 -266.853 301.756 -125.988 -227.443 PRESSAVG: 49085500 38.3163 -11.0203 53.5735 -11.0203 -71.5738 62.7411 53.5735 62.7411 -16.0596 GPRESSAVG: 49085500 36.7283 -8.6383 55.8408 -8.23894 -69.973 65.3192 52.4385 62.0541 -16.1656 TIMING: 49085500 CPU: 56038.9, 0.00844809/step Wall: 56038.9, 0.00844809/step, 2.14605 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49085500 1891.0308 10281.3831 6948.9705 97.8666 -67825.1117 -704.8345 0.0000 0.0000 21623.8263 -27686.8689 305.6244 -49310.6952 -27522.3766 308.8977 -168.0623 -156.4406 311564.1066 -16.4390 -16.4701 PRESSURE: 49086000 -51.8976 -268.769 171.85 -268.769 -192.275 -104.263 171.85 -104.263 -40.7744 GPRESSURE: 49086000 25.4337 -302.182 121.247 -262.179 -272.818 -179.599 201.645 -222.835 -5.43496 PRESSAVG: 49086000 -48.9067 8.3842 14.6768 8.3842 44.7105 39.8319 14.6768 39.8319 1.91845 GPRESSAVG: 49086000 -48.1192 6.73656 13.2666 9.34979 44.6329 38.6739 15.5714 38.4585 1.58861 TIMING: 49086000 CPU: 56043.1, 0.00838926/step Wall: 56043.1, 0.00838925/step, 2.12994 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49086000 1909.7656 10272.0538 6852.1985 78.5337 -67843.5962 -569.6666 0.0000 0.0000 21865.9467 -27434.7646 309.0465 -49300.7113 -27273.8752 310.0258 -94.9822 -84.2732 311165.1688 -0.7593 -0.6325 LDB: ============= START OF LOAD BALANCING ============== 56047.6 LDB: ============== END OF LOAD BALANCING =============== 56047.6 LDB: =============== DONE WITH MIGRATION ================ 56047.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56047.9 LDB: Largest compute 248 load 0.040299 is 13.4% of average load 0.300142 LDB: Average compute 0.010260 is 3.4% of average load 0.300142 LDB: TIME 56047.9 LOAD: AVG 0.300142 MAX 0.32658 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56048 LOAD: AVG 0.300142 MAX 0.32658 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56048 LOAD: AVG 0.300142 MAX 0.316486 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56048 LDB: =============== DONE WITH MIGRATION ================ 56048 Info: useSync: 1 useProxySync: 0 PRESSURE: 49086500 -433.268 216.954 170.628 216.954 187.251 153.46 170.628 153.46 -213.934 GPRESSURE: 49086500 -323.087 -15.7592 115.101 137.316 157.788 154.497 221.175 27.7578 -261.919 PRESSAVG: 49086500 25.3787 -57.1991 62.2352 -57.1991 -42.1172 16.9217 62.2352 16.9217 25.9539 GPRESSAVG: 49086500 27.0973 -55.7028 61.9184 -57.4312 -41.5122 16.2628 60.0038 17.1859 26.7775 TIMING: 49086500 CPU: 56047.3, 0.00841424/step Wall: 56047.3, 0.00841425/step, 2.13511 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49086500 1914.6187 10374.5006 6868.7572 84.0546 -67810.8675 -537.6195 0.0000 0.0000 21827.1389 -27279.4170 308.4980 -49106.5559 -27107.1188 310.4338 -153.3171 -142.4061 311851.6008 3.0718 4.1208 PRESSURE: 49087000 488.347 22.3808 267.243 22.3808 815.042 303.072 267.243 303.072 25.4428 GPRESSURE: 49087000 714.188 -129.864 100.644 59.2581 783.725 104.387 202.627 354.25 -91.0858 PRESSAVG: 49087000 34.1739 -31.8564 28.6787 -31.8564 -0.806165 57.6657 28.6787 57.6657 19.3706 GPRESSAVG: 49087000 34.035 -31.6941 28.807 -30.9853 0.314102 57.7006 31.75 56.2252 18.4809 TIMING: 49087000 CPU: 56051.5, 0.00841291/step Wall: 56051.5, 0.00841291/step, 2.13361 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49087000 1890.4221 10348.8364 6910.2332 74.8559 -68162.6090 -390.4358 0.0000 0.0000 21993.6375 -27335.0597 310.8512 -49328.6972 -27165.9117 310.0662 442.9439 468.9427 310856.8993 17.5795 17.6100 PRESSURE: 49087500 325.665 -37.2079 352.968 -37.2079 251.199 -268.851 352.968 -268.851 -166.704 GPRESSURE: 49087500 343.116 -11.0165 350.754 44.7083 216.583 -106.211 226.297 -284.28 -49.1675 PRESSAVG: 49087500 -28.1228 47.3098 21.0822 47.3098 37.939 23.1808 21.0822 23.1808 -3.71082 GPRESSAVG: 49087500 -28.0151 47.4507 22.9857 47.4917 38.9177 21.7058 20.4449 20.7667 -5.64358 TIMING: 49087500 CPU: 56055.7, 0.00839191/step Wall: 56055.7, 0.00839191/step, 2.12712 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49087500 1886.1934 10397.6055 6854.6349 75.2812 -67978.6150 -527.8344 0.0000 0.0000 21876.7072 -27416.0271 309.1986 -49292.7344 -27246.8644 310.5579 136.7199 170.1770 311937.1069 2.0351 1.7530 LDB: ============= START OF LOAD BALANCING ============== 56061.1 LDB: ============== END OF LOAD BALANCING =============== 56061.1 LDB: =============== DONE WITH MIGRATION ================ 56061.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56061.4 LDB: Largest compute 586 load 0.041351 is 13.8% of average load 0.299787 LDB: Average compute 0.010263 is 3.4% of average load 0.299787 LDB: TIME 56061.4 LOAD: AVG 0.299787 MAX 0.325068 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56061.4 LOAD: AVG 0.299787 MAX 0.325068 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56061.4 LOAD: AVG 0.299787 MAX 0.316212 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56061.4 LDB: =============== DONE WITH MIGRATION ================ 56061.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49088000 813.002 298.594 -76.1031 298.594 483.188 -369.588 -76.1031 -369.588 222.559 GPRESSURE: 49088000 732.354 323.399 -66.8054 190.937 438.166 -452.315 -174.858 -223.696 462.804 PRESSAVG: 49088000 -0.43448 -58.8453 -35.6668 -58.8453 45.2171 -12.8028 -35.6668 -12.8028 -12.0815 GPRESSAVG: 49088000 0.046989 -57.9858 -34.7914 -58.8336 44.4328 -12.3251 -36.977 -13.0449 -13.2607 TIMING: 49088000 CPU: 56060, 0.00848234/step Wall: 56060, 0.00848234/step, 2.14886 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49088000 1855.3913 10305.4309 6872.7251 84.4066 -67718.7456 -633.1675 0.0000 0.0000 21891.7023 -27342.2568 309.4105 -49233.9592 -27170.0271 310.2725 506.2498 544.4414 311110.0556 10.9004 10.4064 PRESSURE: 49088500 226.453 -215.684 -46.0474 -215.684 447.983 -285.703 -46.0474 -285.703 -768.343 GPRESSURE: 49088500 248.001 -314.078 -162.505 -109.769 378.838 -363.539 77.7194 -268.219 -614.966 PRESSAVG: 49088500 -21.8321 -3.16026 -31.4052 -3.16026 7.07507 -13.6856 -31.4052 -13.6856 19.3981 GPRESSAVG: 49088500 -22.8857 -3.18366 -33.2885 -1.9532 6.81256 -15.3573 -31.5935 -14.2256 20.7554 TIMING: 49088500 CPU: 56064.1, 0.00836358/step Wall: 56064.1, 0.00836358/step, 2.11761 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49088500 1948.4629 10347.1874 6862.6511 71.6210 -67923.4796 -427.2014 0.0000 0.0000 22162.5969 -26958.1619 313.2392 -49120.7588 -26783.8626 311.4131 -31.3026 3.9578 313200.2441 1.5470 1.5607 PRESSURE: 49089000 -199.266 -387.531 164.255 -387.531 493.59 78.46 164.255 78.46 156.694 GPRESSURE: 49089000 -54.4835 -384.716 44.72 -340.801 494.062 72.9036 75.739 1.09128 87.1626 PRESSAVG: 49089000 33.3198 16.9251 -10.1709 16.9251 34.8169 -17.7883 -10.1709 -17.7883 12.2791 GPRESSAVG: 49089000 33.9022 17.8699 -9.55906 18.4376 33.8852 -17.4431 -10.3786 -17.6117 12.1871 TIMING: 49089000 CPU: 56068.3, 0.00838586/step Wall: 56068.3, 0.00838586/step, 2.12209 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49089000 1861.5506 10287.7196 6883.7453 73.7372 -67841.6109 -410.2085 0.0000 0.0000 22136.7378 -27008.3288 312.8737 -49145.0667 -26826.4744 312.2942 150.3394 175.5805 312478.8601 26.8053 26.6582 PRESSURE: 49089500 512.389 416.567 -298.643 416.567 -599.066 138.715 -298.643 138.715 -82.0493 GPRESSURE: 49089500 447.217 542.106 -173.245 284.614 -473.879 168.211 -353.865 -200.26 -80.2924 PRESSAVG: 49089500 -35.9591 27.623 -74.6007 27.623 -1.39607 63.627 -74.6007 63.627 -8.47078 GPRESSAVG: 49089500 -34.3696 27.5866 -75.4952 25.8902 -2.02423 61.8206 -75.6829 62.898 -7.64551 TIMING: 49089500 CPU: 56072.5, 0.0083718/step Wall: 56072.5, 0.0083718/step, 2.11737 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49089500 1903.9600 10445.2809 6866.0051 83.6182 -67851.0358 -494.4826 0.0000 0.0000 21924.0105 -27122.6437 309.8671 -49046.6543 -26955.5125 311.5718 -56.2422 -35.6515 311551.3407 -15.2753 -14.6798 LDB: ============= START OF LOAD BALANCING ============== 56074.5 LDB: ============== END OF LOAD BALANCING =============== 56074.5 LDB: =============== DONE WITH MIGRATION ================ 56074.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56074.8 LDB: Largest compute 1106 load 0.039957 is 13.3% of average load 0.301381 LDB: Average compute 0.010233 is 3.4% of average load 0.301381 LDB: TIME 56074.8 LOAD: AVG 0.301381 MAX 0.321191 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56074.8 LOAD: AVG 0.301381 MAX 0.321191 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56074.8 LOAD: AVG 0.301381 MAX 0.317611 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56074.8 LDB: =============== DONE WITH MIGRATION ================ 56074.8 Info: useSync: 1 useProxySync: 0 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 -12.6756 -1.68896 87.2611 -1.68896 293.695 -200.948 87.2611 -200.948 -535.34 GPRESSURE: 49090000 276.514 -191.267 23.1881 -167.377 125.143 -85.6826 -35.6947 -47.3965 -556.747 PRESSAVG: 49090000 29.3373 6.20649 -8.85319 6.20649 -3.11858 -28.6796 -8.85319 -28.6796 27.5298 GPRESSAVG: 49090000 29.3502 4.6909 -9.36392 5.21027 -5.57069 -29.8886 -8.36607 -27.3859 26.4455 TIMING: 49090000 CPU: 56076.7, 0.00843663/step Wall: 56076.7, 0.00843663/step, 2.13259 hours remaining, 3881.890625 MB of memory 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 1854.6656 10323.9373 6905.5625 93.0698 -67977.6567 -426.8910 0.0000 0.0000 22112.6048 -27114.7077 312.5327 -49227.3124 -26955.4353 311.7955 -84.7738 -51.6966 311469.8870 17.9162 16.7417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49090000 PRESSURE: 49090500 -327.392 -273.023 160.46 -273.023 -306.262 91.9981 160.46 91.9981 -626.516 GPRESSURE: 49090500 -160.895 -350.752 136.81 -309.983 -374.557 49.3199 114.507 -26.8708 -670.122 PRESSAVG: 49090500 39.7935 -18.7183 24.0532 -18.7183 -34.9966 -7.71359 24.0532 -7.71359 -10.0988 GPRESSAVG: 49090500 39.9556 -18.7136 22.3382 -19.9515 -34.6927 -8.28454 21.1523 -7.19585 -13.0235 TIMING: 49090500 CPU: 56081, 0.00842313/step Wall: 56081, 0.00842313/step, 2.12801 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49090500 1922.7275 10219.6751 6887.6201 85.7203 -67771.6504 -729.8557 0.0000 0.0000 22134.7320 -27251.0312 312.8454 -49385.7632 -27076.9864 311.0536 -420.0568 -401.8580 310630.1216 -1.7673 -2.5868 PRESSURE: 49091000 -167.193 21.7103 -69.094 21.7103 338.147 -16.8833 -69.094 -16.8833 -213.285 GPRESSURE: 49091000 82.5129 7.73776 -17.0676 -32.1979 204.057 172.446 -8.62437 -220.844 -336.069 PRESSAVG: 49091000 90.178 5.26714 18.3636 5.26714 -60.8387 55.6668 18.3636 55.6668 -36.2964 GPRESSAVG: 49091000 89.3333 5.88674 18.8584 4.49365 -62.8717 55.0742 18.2102 55.4399 -34.5422 TIMING: 49091000 CPU: 56085.2, 0.00845591/step Wall: 56085.2, 0.00845591/step, 2.13512 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49091000 1879.9626 10372.1636 6838.1797 76.3520 -68022.9701 -498.2572 0.0000 0.0000 22037.3146 -27317.2548 311.4685 -49354.5694 -27142.1263 310.6866 -14.1105 -16.4995 311276.4634 -2.3190 -2.6935 LDB: ============= START OF LOAD BALANCING ============== 56088 LDB: ============== END OF LOAD BALANCING =============== 56088 LDB: =============== DONE WITH MIGRATION ================ 56088 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56088.3 LDB: Largest compute 145 load 0.040864 is 13.5% of average load 0.301818 LDB: Average compute 0.010291 is 3.4% of average load 0.301818 LDB: TIME 56088.3 LOAD: AVG 0.301818 MAX 0.324469 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56088.3 LOAD: AVG 0.301818 MAX 0.324469 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56088.3 LOAD: AVG 0.301818 MAX 0.318147 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56088.3 LDB: =============== DONE WITH MIGRATION ================ 56088.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49091500 -370.579 -10.2297 -236.912 -10.2297 -970.699 -180.581 -236.912 -180.581 -670.7 GPRESSURE: 49091500 -237.942 65.4232 -270.024 -73.8568 -992.772 -241.637 -426.445 0.990288 -725.038 PRESSAVG: 49091500 58.3714 28.6699 -2.01075 28.6699 3.36008 -17.2204 -2.01075 -17.2204 -1.08211 GPRESSAVG: 49091500 60.9045 29.0491 -1.80119 29.1823 4.12925 -17.908 -4.61328 -17.0182 -0.666571 TIMING: 49091500 CPU: 56089.4, 0.0084298/step Wall: 56089.4, 0.0084298/step, 2.12735 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49091500 1896.0664 10384.9861 6842.3513 96.0393 -67910.2849 -624.3979 0.0000 0.0000 22008.6822 -27306.5575 311.0638 -49315.2397 -27138.8373 310.2565 -670.6594 -651.9173 311865.2969 20.2165 21.4557 PRESSURE: 49092000 542.587 -31.5015 -181.488 -31.5015 18.6926 -163.653 -181.488 -163.653 484.08 GPRESSURE: 49092000 381.256 -55.4855 -176.673 82.5586 202.134 -21.1496 -173.692 -478.832 497.072 PRESSAVG: 49092000 -3.1964 -3.76806 -52.6359 -3.76806 1.72992 68.4988 -52.6359 68.4988 5.48466 GPRESSAVG: 49092000 -3.01425 -4.50487 -51.8426 -0.859915 1.28623 68.7184 -53.5214 68.1473 5.92281 TIMING: 49092000 CPU: 56093.6, 0.00837685/step Wall: 56093.6, 0.00837685/step, 2.11283 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49092000 1831.8493 10444.6637 6892.6757 88.6429 -67871.2782 -703.5383 0.0000 0.0000 22076.2938 -27240.6912 312.0194 -49316.9850 -27067.4099 310.3306 348.4534 360.1540 311127.2999 1.3394 1.3983 PRESSURE: 49092500 -596.398 177.228 -273.296 177.228 -446.414 161.528 -273.296 161.528 -384.102 GPRESSURE: 49092500 -660.916 137.638 -284.336 267.03 -477.838 211.198 -157.313 92.7902 -303.08 PRESSAVG: 49092500 47.3173 -49.3326 -42.0894 -49.3326 37.0488 44.8282 -42.0894 44.8282 -20.9672 GPRESSAVG: 49092500 45.8069 -49.9075 -42.0098 -49.5172 37.8995 47.2418 -40.9077 44.3663 -19.359 TIMING: 49092500 CPU: 56097.8, 0.00840924/step Wall: 56097.8, 0.00840924/step, 2.11983 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49092500 1847.5269 10300.0593 6870.7432 89.3660 -67595.1670 -839.3460 0.0000 0.0000 21808.8809 -27517.9367 308.2399 -49326.8176 -27349.9240 309.5909 -475.6379 -480.6115 311310.2408 21.1330 21.4492 LDB: ============= START OF LOAD BALANCING ============== 56101.4 LDB: ============== END OF LOAD BALANCING =============== 56101.4 LDB: =============== DONE WITH MIGRATION ================ 56101.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56101.8 LDB: Largest compute 586 load 0.040487 is 13.5% of average load 0.300622 LDB: Average compute 0.010280 is 3.4% of average load 0.300622 LDB: TIME 56101.8 LOAD: AVG 0.300622 MAX 0.328643 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56101.8 LOAD: AVG 0.300622 MAX 0.328643 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56101.8 LOAD: AVG 0.300622 MAX 0.317029 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56101.8 LDB: =============== DONE WITH MIGRATION ================ 56101.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49093000 -449.452 -136.61 -137.008 -136.61 -169.574 -238.796 -137.008 -238.796 -231.587 GPRESSURE: 49093000 -259.641 83.369 -13.5265 -130.429 -194.011 -363.489 -338.472 -171.337 -338.642 PRESSAVG: 49093000 34.4006 30.0662 -69.9545 30.0662 6.32525 -4.55666 -69.9545 -4.55666 -11.1232 GPRESSAVG: 49093000 33.8767 29.7424 -70.4991 29.5643 6.42826 -2.15641 -70.21 -3.54829 -11.6595 TIMING: 49093000 CPU: 56102, 0.00842266/step Wall: 56102, 0.00842266/step, 2.12204 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49093000 1847.7445 10298.8141 6863.5523 81.8170 -67839.9649 -636.1268 0.0000 0.0000 21965.7572 -27418.4066 310.4572 -49384.1638 -27256.1923 308.2503 -283.5378 -264.0983 310859.5889 9.8676 9.5485 PRESSURE: 49093500 -262.731 -265.229 174.01 -265.229 -185.436 30.9096 174.01 30.9096 -332.401 GPRESSURE: 49093500 -63.3301 -351.187 292.335 -227.569 -233.736 6.83043 96.8142 6.11481 -402.902 PRESSAVG: 49093500 48.1745 16.8987 -2.7295 16.8987 8.89274 24.0721 -2.7295 24.0721 -1.83519 GPRESSAVG: 49093500 49.4683 18.8988 -2.60735 13.2607 9.081 22.5643 -1.26859 25.8382 -2.2323 TIMING: 49093500 CPU: 56106.2, 0.00838512/step Wall: 56106.2, 0.00838512/step, 2.11142 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49093500 1886.9217 10317.5875 6846.4411 84.5300 -67719.7528 -747.1304 0.0000 0.0000 22137.1891 -27194.2139 312.8801 -49331.4030 -27020.7018 310.5274 -260.1896 -233.3227 310298.5474 18.4107 18.7723 PRESSURE: 49094000 884.049 -218.877 68.3245 -218.877 575.223 184.866 68.3245 184.866 -512.579 GPRESSURE: 49094000 763.987 -331.123 131.879 -262.009 555.288 287.855 -24.5752 -69.0475 -361.458 PRESSAVG: 49094000 84.1433 -13.0954 -16.4041 -13.0954 -20.8864 -9.32197 -16.4041 -9.32197 13.3743 GPRESSAVG: 49094000 82.5002 -12.5218 -17.7205 -12.6293 -20.0045 -9.78083 -14.4996 -9.27139 13.7874 TIMING: 49094000 CPU: 56110.4, 0.00838311/step Wall: 56110.4, 0.00838311/step, 2.10975 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49094000 1915.9193 10301.7287 6863.7468 85.8002 -67886.4112 -593.4141 0.0000 0.0000 22079.8663 -27232.7640 312.0699 -49312.6303 -27056.5758 310.7758 315.5643 319.2723 310112.2851 25.5437 25.4277 LDB: ============= START OF LOAD BALANCING ============== 56114.9 LDB: ============== END OF LOAD BALANCING =============== 56114.9 LDB: =============== DONE WITH MIGRATION ================ 56114.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56115.2 LDB: Largest compute 3273 load 0.041636 is 13.9% of average load 0.299549 LDB: Average compute 0.010250 is 3.4% of average load 0.299549 LDB: TIME 56115.2 LOAD: AVG 0.299549 MAX 0.31941 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56115.2 LOAD: AVG 0.299549 MAX 0.31941 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56115.2 LOAD: AVG 0.299549 MAX 0.315866 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56115.2 LDB: =============== DONE WITH MIGRATION ================ 56115.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49094500 -61.471 127.893 9.29081 127.893 319.987 25.6148 9.29081 25.6148 -175.331 GPRESSURE: 49094500 146.348 126.32 69.0933 123.62 -27.6263 26.0971 -109.354 25.5532 -96.2708 PRESSAVG: 49094500 39.182 56.309 -73.5089 56.309 -8.1786 76.5542 -73.5089 76.5542 -9.22911 GPRESSAVG: 49094500 40.6364 55.6706 -71.927 55.3876 -8.14956 77.1749 -76.8896 75.2906 -9.01457 TIMING: 49094500 CPU: 56114.6, 0.00844752/step Wall: 56114.6, 0.00844752/step, 2.12479 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49094500 1881.3557 10488.2081 6846.9448 91.0180 -67789.5621 -583.2051 0.0000 0.0000 21939.7400 -27125.5007 310.0894 -49065.2407 -26963.8372 309.9264 27.7283 7.4835 311495.9259 7.2581 7.8241 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 127.688 -159.132 -377.454 -159.132 -117.377 165.776 -377.454 165.776 573.716 GPRESSURE: 49095000 41.3106 -40.1998 -356.712 -67.1191 -56.3421 147.603 -338.735 101.193 542.955 PRESSAVG: 49095000 41.4767 42.6937 -28.5384 42.6937 -57.9411 22.4449 -28.5384 22.4449 -9.98551 GPRESSAVG: 49095000 39.3586 43.8137 -27.2114 42.8074 -58.0256 23.504 -27.8514 21.0498 -9.61402 TIMING: 49095000 CPU: 56118.8, 0.00840708/step Wall: 56118.8, 0.00840708/step, 2.11345 hours remaining, 3881.890625 MB of memory 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 1921.0594 10352.9887 6870.4877 81.8578 -67850.4441 -571.5826 0.0000 0.0000 22085.7643 -27109.8689 312.1533 -49195.6332 -26932.9413 312.2963 194.6760 175.9744 312399.9429 -8.8166 -9.4270 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49095000 PRESSURE: 49095500 -1.96135 -87.8096 -46.7583 -87.8096 -88.9926 103.704 -46.7583 103.704 339.755 GPRESSURE: 49095500 -65.8377 64.1403 -90.2934 28.9785 34.7644 128.726 -16.8636 90.3595 338.32 PRESSAVG: 49095500 -8.5963 33.4156 -26.2354 33.4156 -27.599 -9.81713 -26.2354 -9.81713 -6.36879 GPRESSAVG: 49095500 -9.45506 33.1753 -27.4255 31.6259 -25.925 -9.03247 -24.6402 -10.4981 -6.61012 TIMING: 49095500 CPU: 56123, 0.00840937/step Wall: 56123, 0.00840937/step, 2.11286 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49095500 1861.5085 10519.4151 6888.7152 90.1089 -67854.9774 -653.5699 0.0000 0.0000 21772.6808 -27376.1189 307.7283 -49148.7997 -27212.1231 312.1022 82.9338 102.4154 311777.8237 -14.1880 -13.9967 LDB: ============= START OF LOAD BALANCING ============== 56128.4 LDB: ============== END OF LOAD BALANCING =============== 56128.4 LDB: =============== DONE WITH MIGRATION ================ 56128.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56128.7 LDB: Largest compute 1106 load 0.039257 is 13.1% of average load 0.299473 LDB: Average compute 0.010218 is 3.4% of average load 0.299473 LDB: TIME 56128.7 LOAD: AVG 0.299473 MAX 0.327225 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56128.7 LOAD: AVG 0.299473 MAX 0.327225 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56128.7 LOAD: AVG 0.299473 MAX 0.315862 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56128.7 LDB: =============== DONE WITH MIGRATION ================ 56128.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49096000 -459.366 -174.402 -285.288 -174.402 398.767 130.313 -285.288 130.313 641.87 GPRESSURE: 49096000 -480.464 -369.635 -108.378 -71.9269 494.559 63.3244 -179.53 189.226 598.658 PRESSAVG: 49096000 4.43716 -33.3433 -22.4084 -33.3433 3.61893 44.2825 -22.4084 44.2825 -12.4305 GPRESSAVG: 49096000 2.1838 -31.8933 -23.0639 -31.0097 5.62073 45.4889 -24.5886 43.295 -11.284 TIMING: 49096000 CPU: 56127.2, 0.00843234/step Wall: 56127.2, 0.00843234/step, 2.11746 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49096000 1867.8766 10314.7130 6889.5841 77.2013 -68116.9115 -346.9487 0.0000 0.0000 21982.2564 -27332.2288 310.6904 -49314.4852 -27149.2147 310.5636 193.7571 204.2510 312230.4694 -1.4581 -1.1598 PRESSURE: 49096500 116.293 -226.425 108.28 -226.425 -153.706 -185.753 108.28 -185.753 594.989 GPRESSURE: 49096500 239.285 -134.718 44.8652 -385.017 -47.7887 -28.9789 32.3808 -60.6738 379.229 PRESSAVG: 49096500 62.6393 -1.73215 -29.0298 -1.73215 -40.2104 5.19182 -29.0298 5.19182 19.6416 GPRESSAVG: 49096500 61.8873 -2.6773 -31.8779 -3.1716 -41.1138 3.29727 -27.8494 8.71181 19.6279 TIMING: 49096500 CPU: 56131.4, 0.00839792/step Wall: 56131.4, 0.00839791/step, 2.10764 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49096500 1850.2289 10422.5767 6852.3369 80.9280 -67685.8529 -581.8679 0.0000 0.0000 21865.8367 -27195.8135 309.0449 -49061.6502 -27035.4688 310.5173 185.8585 190.2419 311444.9233 14.0235 13.4672 PRESSURE: 49097000 -35.1074 -542.351 234.634 -542.351 -22.0433 -444.98 234.634 -444.98 199.197 GPRESSURE: 49097000 33.6356 -565.803 256.484 -489.244 -77.0418 -317.974 35.5239 -293.63 163.49 PRESSAVG: 49097000 29.7604 -0.758672 9.05764 -0.758672 -13.5399 -49.9942 9.05764 -49.9942 3.19873 GPRESSAVG: 49097000 30.4482 -0.0229836 8.26186 -1.21645 -13.2047 -49.3913 10.4803 -51.7971 1.93783 TIMING: 49097000 CPU: 56135.6, 0.00840424/step Wall: 56135.6, 0.00840425/step, 2.10807 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49097000 1887.4821 10350.3776 6851.0265 79.9636 -67868.8779 -623.2471 0.0000 0.0000 22009.4859 -27313.7892 311.0752 -49323.2751 -27141.5804 310.8840 47.3488 40.0279 311146.7749 6.4731 6.3938 PRESSURE: 49097500 -263.754 258.889 145.608 258.889 405.888 -242.244 145.608 -242.244 -32.3686 GPRESSURE: 49097500 -251.361 256.007 74.4562 190.097 367.815 -70.8617 369.172 -224.607 19.9506 PRESSAVG: 49097500 -15.5995 -16.8726 5.13547 -16.8726 29.2137 0.253024 5.13547 0.253024 -21.0596 GPRESSAVG: 49097500 -15.0238 -15.9208 5.68565 -16.0686 29.3671 0.222292 8.65112 1.12725 -21.5753 TIMING: 49097500 CPU: 56139.8, 0.00842166/step Wall: 56139.8, 0.00842166/step, 2.11126 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49097500 1869.4426 10373.6387 6802.4020 89.8231 -67824.0000 -666.7421 0.0000 0.0000 22023.4925 -27331.9432 311.2732 -49355.4357 -27152.4594 309.9313 36.5883 45.4682 309806.8054 -2.4818 -2.4107 LDB: ============= START OF LOAD BALANCING ============== 56141.8 LDB: ============== END OF LOAD BALANCING =============== 56141.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 56141.8 LDB: ============= START OF LOAD BALANCING ============== 56142.2 LDB: Largest compute 2942 load 0.039620 is 13.2% of average load 0.301180 LDB: Average compute 0.010305 is 3.4% of average load 0.301180 LDB: TIME 56142.2 LOAD: AVG 0.30118 MAX 0.326654 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56142.2 LOAD: AVG 0.30118 MAX 0.326654 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56142.2 LOAD: AVG 0.30118 MAX 0.317437 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56142.2 LDB: =============== DONE WITH MIGRATION ================ 56142.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49098000 -198.389 -129.905 -388.908 -129.905 102.888 507.818 -388.908 507.818 -545.467 GPRESSURE: 49098000 -282.046 -209.09 -334.385 37.584 153.269 604.763 -415.895 390.511 -484.398 PRESSAVG: 49098000 -38.1793 -5.67048 1.26928 -5.67048 -7.96715 5.86979 1.26928 5.86979 3.84419 GPRESSAVG: 49098000 -36.9765 -3.98926 1.07476 -6.08881 -8.65161 6.2468 0.0462398 7.75466 3.71458 TIMING: 49098000 CPU: 56144.1, 0.00846018/step Wall: 56144.1, 0.00846018/step, 2.11975 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49098000 1874.5487 10263.8578 6844.3460 77.9530 -67476.5962 -776.7816 0.0000 0.0000 21875.9254 -27316.7469 309.1875 -49192.6723 -27150.6415 309.5739 -213.6561 -204.3915 311166.9943 -14.1008 -13.9712 PRESSURE: 49098500 467.991 -331.437 -547.492 -331.437 -256.575 327.346 -547.492 327.346 331.132 GPRESSURE: 49098500 288.414 -195.751 -499.365 -231.609 152.31 255.051 -566.161 450.04 106.367 PRESSAVG: 49098500 -64.729 7.74849 -15.3884 7.74849 30.7505 32.411 -15.3884 32.411 -5.6677 GPRESSAVG: 49098500 -61.721 6.63964 -15.542 8.45 30.7424 31.4878 -13.9362 34.2857 -5.078 TIMING: 49098500 CPU: 56148.3, 0.00837406/step Wall: 56148.3, 0.00837406/step, 2.09701 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49098500 1876.6286 10438.5226 6841.5701 89.5555 -67584.3099 -643.8827 0.0000 0.0000 21915.7654 -27066.1503 309.7506 -48981.9157 -26896.1084 310.4908 180.8496 182.3636 311217.5624 -13.2154 -12.0188 PRESSURE: 49099000 261.233 -121.574 234.382 -121.574 59.7399 -73.5808 234.382 -73.5808 215.466 GPRESSURE: 49099000 365.43 -270.607 98.0444 -94.2704 52.5672 -196.898 172.334 156.52 197.953 PRESSAVG: 49099000 -16.1738 10.4968 67.2555 10.4968 16.0192 23.0506 67.2555 23.0506 27.9701 GPRESSAVG: 49099000 -16.2477 8.43946 68.6154 10.8902 16.1136 22.8534 64.8742 24.5956 28.442 TIMING: 49099000 CPU: 56152.4, 0.00836903/step Wall: 56152.4, 0.00836903/step, 2.09458 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49099000 1851.3495 10236.2844 6840.0725 85.4480 -67957.3069 -474.9462 0.0000 0.0000 22061.3835 -27357.7152 311.8087 -49419.0987 -27181.2112 310.4515 178.8131 205.3167 310257.8161 9.2718 9.4360 LDB: ============= START OF LOAD BALANCING ============== 56155.3 LDB: ============== END OF LOAD BALANCING =============== 56155.3 LDB: =============== DONE WITH MIGRATION ================ 56155.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56155.6 LDB: Largest compute 2942 load 0.042505 is 14.2% of average load 0.299669 LDB: Average compute 0.010239 is 3.4% of average load 0.299669 LDB: TIME 56155.6 LOAD: AVG 0.299669 MAX 0.325144 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56155.6 LOAD: AVG 0.299669 MAX 0.325144 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56155.6 LOAD: AVG 0.299669 MAX 0.314443 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56155.6 LDB: =============== DONE WITH MIGRATION ================ 56155.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49099500 -22.4957 189.096 96.9899 189.096 -474.012 454.512 96.9899 454.512 -239.181 GPRESSURE: 49099500 -63.4495 348.981 205.256 34.1977 -378.595 481.871 219.472 359.832 -242.874 PRESSAVG: 49099500 -61.5052 70.8089 -29.1839 70.8089 18.8027 -35.2175 -29.1839 -35.2175 17.4316 GPRESSAVG: 49099500 -60.333 72.8988 -28.8416 71.7743 18.3917 -33.4962 -28.7491 -33.2142 17.0849 TIMING: 49099500 CPU: 56156.7, 0.00842862/step Wall: 56156.7, 0.00842862/step, 2.10833 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49099500 1873.7874 10277.0381 6814.0999 88.2760 -67754.1631 -553.4915 0.0000 0.0000 21952.9613 -27301.4919 310.2763 -49254.4532 -27133.9893 310.1907 -245.2294 -228.3059 311608.9155 -8.4236 -8.2855 WRITING COORDINATES TO DCD FILE AT STEP 49100000 WRITING COORDINATES TO RESTART FILE AT STEP 49100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49100000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49100000 -103.767 -211.457 -200.267 -211.457 92.3304 -60.1107 -200.267 -60.1107 -197.386 GPRESSURE: 49100000 35.8093 -1.79575 -82.5817 -296.433 59.6367 -164.913 -237.303 -80.6898 -239.636 PRESSAVG: 49100000 1.50287 62.6063 -87.9607 62.6063 13.116 19.1681 -87.9607 19.1681 -1.0697 GPRESSAVG: 49100000 -1.15171 62.7984 -88.5917 61.5063 13.1552 19.0774 -88.4744 17.3847 1.30844 TIMING: 49100000 CPU: 56160.9, 0.0084664/step Wall: 56160.9, 0.0084664/step, 2.1166 hours remaining, 3881.890625 MB of memory 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 1885.8568 10467.9911 6840.7553 85.9462 -68049.9259 -582.4991 0.0000 0.0000 22027.9768 -27323.8988 311.3365 -49351.8756 -27143.3803 310.5447 -69.6077 -48.0634 311513.9890 4.5164 4.4373 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49100000 PRESSURE: 49100500 237.473 -42.7124 -52.9013 -42.7124 -510.039 24.3317 -52.9013 24.3317 424.775 GPRESSURE: 49100500 137.158 44.3343 -18.8134 -181.542 -381.714 115.847 -49.915 147.728 496.792 PRESSAVG: 49100500 31.7854 86.0031 3.89218 86.0031 -36.5766 18.183 3.89218 18.183 2.55369 GPRESSAVG: 49100500 30.6884 85.1619 2.57702 86.9503 -34.4086 19.4904 3.99477 20.3941 1.833 TIMING: 49100500 CPU: 56165.1, 0.00839222/step Wall: 56165.1, 0.00839222/step, 2.09689 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49100500 1838.9334 10433.0850 6856.7294 80.5052 -68037.3534 -340.0285 0.0000 0.0000 21879.9487 -27288.1801 309.2444 -49168.1288 -27122.4185 310.4869 50.7364 84.0786 311263.1168 -0.7458 -0.6291 LDB: ============= START OF LOAD BALANCING ============== 56168.7 LDB: ============== END OF LOAD BALANCING =============== 56168.7 LDB: =============== DONE WITH MIGRATION ================ 56168.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56169.1 LDB: Largest compute 2942 load 0.042258 is 14.1% of average load 0.299945 LDB: Average compute 0.010279 is 3.4% of average load 0.299945 LDB: TIME 56169.1 LOAD: AVG 0.299945 MAX 0.32731 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56169.1 LOAD: AVG 0.299945 MAX 0.32731 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56169.1 LOAD: AVG 0.299945 MAX 0.3162 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56169.1 LDB: =============== DONE WITH MIGRATION ================ 56169.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49101000 259.799 -155.346 -132.852 -155.346 121.822 472.472 -132.852 472.472 -242.172 GPRESSURE: 49101000 188.546 23.9555 -211.489 -255.592 91.6751 458.453 -67.2946 162.534 -67.8279 PRESSAVG: 49101000 98.5409 11.5377 -19.1786 11.5377 -69.8544 70.335 -19.1786 70.335 11.4486 GPRESSAVG: 49101000 99.4528 14.1862 -22.3327 12.4698 -71.0448 67.9712 -18.4145 70.2629 12.3484 TIMING: 49101000 CPU: 56169.3, 0.00840471/step Wall: 56169.3, 0.00840471/step, 2.09884 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49101000 1931.8189 10315.0548 6807.0830 97.3261 -67729.5762 -581.6872 0.0000 0.0000 21892.9535 -27267.0271 309.4282 -49159.9806 -27096.3104 310.8249 46.4831 70.7979 311109.8606 13.3784 13.5855 PRESSURE: 49101500 -43.4023 109.634 -40.6952 109.634 123.507 64.2014 -40.6952 64.2014 588.321 GPRESSURE: 49101500 -165.997 24.1922 -58.9636 161.937 229.151 118.246 -1.73431 -54.0347 613.707 PRESSAVG: 49101500 -38.449 1.9338 -49.5784 1.9338 16.567 15.0857 -49.5784 15.0857 -9.44047 GPRESSAVG: 49101500 -39.3705 -0.151797 -48.4007 3.26155 17.3088 16.3534 -49.1794 15.0351 -10.4501 TIMING: 49101500 CPU: 56173.5, 0.00842045/step Wall: 56173.5, 0.00842045/step, 2.1016 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49101500 1885.6479 10309.6855 6871.6828 82.0697 -67539.7206 -677.9921 0.0000 0.0000 21917.3280 -27151.2989 309.7727 -49068.6268 -26984.0978 310.8321 222.8086 225.6202 310889.2524 -10.4408 -10.8373 PRESSURE: 49102000 182.623 224.298 60.3733 224.298 81.9945 -214.066 60.3733 -214.066 -309.778 GPRESSURE: 49102000 31.7975 160.354 140.151 266.946 252.859 -187.796 -223.432 -58.1248 -288.48 PRESSAVG: 49102000 -32.3386 96.3558 -87.201 96.3558 -58.9496 26.9859 -87.201 26.9859 -17.5687 GPRESSAVG: 49102000 -32.5426 99.5921 -86.3677 94.3648 -56.6968 27.1171 -88.8411 26.7769 -17.5128 TIMING: 49102000 CPU: 56177.7, 0.00844541/step Wall: 56177.7, 0.00844541/step, 2.10666 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49102000 1844.7191 10294.6365 6839.3805 76.3451 -67655.5878 -628.7934 0.0000 0.0000 21943.7169 -27285.5831 310.1456 -49229.3000 -27114.5619 310.4585 -15.0536 -1.2746 310811.4717 -36.2857 -35.5841 LDB: ============= START OF LOAD BALANCING ============== 56182.2 LDB: ============== END OF LOAD BALANCING =============== 56182.2 LDB: =============== DONE WITH MIGRATION ================ 56182.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56182.6 LDB: Largest compute 2970 load 0.043474 is 14.5% of average load 0.300082 LDB: Average compute 0.010266 is 3.4% of average load 0.300082 LDB: TIME 56182.6 LOAD: AVG 0.300082 MAX 0.329661 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56182.6 LOAD: AVG 0.300082 MAX 0.329661 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56182.6 LOAD: AVG 0.300082 MAX 0.316327 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56182.6 LDB: =============== DONE WITH MIGRATION ================ 56182.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49102500 266.233 244.888 -84.3788 244.888 307.759 -257.288 -84.3788 -257.288 127.051 GPRESSURE: 49102500 301.8 37.2506 -86.0781 130.932 202.511 -193.578 -62.4571 -107.769 154.632 PRESSAVG: 49102500 -10.3055 131.109 -54.9481 131.109 46.4479 23.6381 -54.9481 23.6381 19.5697 GPRESSAVG: 49102500 -11.5522 128.616 -54.2172 130.346 45.3991 24.2325 -52.4864 24.6021 19.2518 TIMING: 49102500 CPU: 56182, 0.00850261/step Wall: 56182, 0.00850261/step, 2.11975 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49102500 1822.7843 10329.1848 6802.9687 86.5261 -67861.8038 -582.8645 0.0000 0.0000 22152.1067 -27251.0977 313.0910 -49403.2044 -27076.4951 311.2146 233.6811 219.6474 310470.6806 18.5707 17.6996 PRESSURE: 49103000 291.144 -17.8936 76.5518 -17.8936 51.555 -311.875 76.5518 -311.875 792.96 GPRESSURE: 49103000 324.142 62.7331 65.0092 -22.4529 100.109 -282.165 6.88502 1.55709 707.769 PRESSAVG: 49103000 35.2726 -66.3013 47.1342 -66.3013 -21.3256 -18.2967 47.1342 -18.2967 -4.68151 GPRESSAVG: 49103000 34.8941 -63.6728 48.923 -68.3253 -18.0052 -17.6545 45.3019 -17.5451 -4.72207 TIMING: 49103000 CPU: 56186.2, 0.0084283/step Wall: 56186.2, 0.0084283/step, 2.10005 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49103000 1897.7704 10325.8038 6817.9913 82.7612 -67869.8783 -545.4336 0.0000 0.0000 21930.3680 -27360.6172 309.9570 -49290.9852 -27185.8264 310.8805 378.5529 377.3400 311020.5863 3.0885 4.0556 PRESSURE: 49103500 42.2871 206.429 -147.178 206.429 216.323 -279.975 -147.178 -279.975 128.297 GPRESSURE: 49103500 83.1361 94.498 -192.315 146.576 130.3 -135.136 -88.1188 -477.101 184.947 PRESSAVG: 49103500 -16.0102 15.7194 -123.554 15.7194 -26.9381 -23.0566 -123.554 -23.0566 -7.50145 GPRESSAVG: 49103500 -16.3529 15.4708 -125.8 15.0878 -26.5917 -22.0262 -121.645 -22.669 -6.21972 TIMING: 49103500 CPU: 56190.4, 0.00851229/step Wall: 56190.4, 0.00851229/step, 2.1198 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49103500 1858.3119 10268.6735 6814.8123 79.0525 -67898.4535 -627.3502 0.0000 0.0000 21936.7030 -27568.2505 310.0465 -49504.9535 -27387.2206 308.9608 128.9692 132.7944 310371.6979 -16.8166 -16.3881 LDB: ============= START OF LOAD BALANCING ============== 56195.8 LDB: ============== END OF LOAD BALANCING =============== 56195.8 LDB: =============== DONE WITH MIGRATION ================ 56195.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56196.2 LDB: Largest compute 98 load 0.040533 is 13.5% of average load 0.300937 LDB: Average compute 0.010304 is 3.4% of average load 0.300937 LDB: TIME 56196.2 LOAD: AVG 0.300937 MAX 0.329304 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56196.2 LOAD: AVG 0.300937 MAX 0.329304 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56196.2 LOAD: AVG 0.300937 MAX 0.317286 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56196.2 LDB: =============== DONE WITH MIGRATION ================ 56196.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49104000 -289.571 103.844 -372.725 103.844 197.681 170.482 -372.725 170.482 -493.617 GPRESSURE: 49104000 -279.769 -148.869 -375.618 159.478 302.005 38.5028 -158.73 454.316 -546.879 PRESSAVG: 49104000 -18.4597 -8.18387 -21.4164 -8.18387 30.9373 24.7948 -21.4164 24.7948 -14.3349 GPRESSAVG: 49104000 -16.1737 -8.80456 -19.6466 -8.08242 32.8595 22.9355 -21.8338 24.3071 -15.684 TIMING: 49104000 CPU: 56194.7, 0.00857444/step Wall: 56194.7, 0.00857444/step, 2.13408 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49104000 1862.8804 10382.7804 6841.8755 73.4212 -67534.8626 -901.2467 0.0000 0.0000 21932.4123 -27342.7397 309.9859 -49275.1519 -27165.7500 309.2701 -195.1692 -174.8811 309978.2305 -0.6191 0.3340 PRESSURE: 49104500 -588.521 -129.145 -136.267 -129.145 -23.4908 -275.84 -136.267 -275.84 65.9567 GPRESSURE: 49104500 -427.104 -94.44 -179.08 54.7515 -79.2921 -78.2174 -169.293 -110.784 39.1247 PRESSAVG: 49104500 8.12613 -30.3475 -33.4644 -30.3475 7.75291 13.1733 -33.4644 13.1733 -6.66761 GPRESSAVG: 49104500 8.25355 -28.6657 -35.0914 -30.5328 7.81306 14.6445 -34.3711 13.0309 -5.51612 TIMING: 49104500 CPU: 56198.9, 0.00839204/step Wall: 56198.9, 0.00839204/step, 2.08752 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49104500 1893.9665 10316.0765 6779.4913 88.2524 -67712.2663 -700.6440 0.0000 0.0000 22061.9845 -27273.1391 311.8172 -49335.1236 -27103.3485 310.6514 -182.0183 -155.7572 310584.9441 3.0705 3.5168 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 -239.556 200.562 8.17709 200.562 220.474 300.214 8.17709 300.214 49.702 GPRESSURE: 49105000 -168.393 106.324 -97.0917 237.796 179.214 257.543 3.56999 317.131 46.6304 PRESSAVG: 49105000 -16.7823 -8.82172 2.39688 -8.82172 -5.22026 34.1781 2.39688 34.1781 7.29179 GPRESSAVG: 49105000 -16.6246 -10.5296 1.30162 -4.67245 -4.2606 34.3472 1.9949 34.9915 8.79842 TIMING: 49105000 CPU: 56203.1, 0.00839729/step Wall: 56203.1, 0.00839729/step, 2.08766 hours remaining, 3881.890625 MB of memory 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 1895.2319 10333.4454 6828.9010 84.8647 -67853.6344 -596.7672 0.0000 0.0000 21682.2731 -27625.6855 306.4505 -49307.9586 -27455.3837 310.2385 10.2068 19.1506 310158.6526 -4.9036 -4.0289 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49105000 PRESSURE: 49105500 217.11 17.76 31.9454 17.76 -180.292 224.276 31.9454 224.276 456.627 GPRESSURE: 49105500 257.397 35.1055 165.835 168.888 -84.1847 134.651 111.975 203.767 367.635 PRESSAVG: 49105500 -10.1171 -54.9441 -12.5112 -54.9441 -8.12344 -57.3479 -12.5112 -57.3479 46.8326 GPRESSAVG: 49105500 -8.96069 -53.2167 -13.8605 -55.9009 -6.34287 -56.0572 -11.4912 -58.0485 48.3307 TIMING: 49105500 CPU: 56207.4, 0.00845776/step Wall: 56207.4, 0.00845776/step, 2.10152 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49105500 1892.7347 10388.6305 6850.0390 72.7179 -67984.2638 -571.3361 0.0000 0.0000 21881.8471 -27469.6306 309.2712 -49351.4778 -27299.3631 309.4549 164.4815 180.2825 309173.8106 9.5307 11.0091 LDB: ============= START OF LOAD BALANCING ============== 56209.3 LDB: ============== END OF LOAD BALANCING =============== 56209.3 LDB: =============== DONE WITH MIGRATION ================ 56209.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56209.7 LDB: Largest compute 1392 load 0.040921 is 13.6% of average load 0.300819 LDB: Average compute 0.010321 is 3.4% of average load 0.300819 LDB: TIME 56209.7 LOAD: AVG 0.300819 MAX 0.327717 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56209.7 LOAD: AVG 0.300819 MAX 0.327717 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56209.7 LOAD: AVG 0.300819 MAX 0.316916 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56209.7 LDB: =============== DONE WITH MIGRATION ================ 56209.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49106000 487.222 -192.284 252.215 -192.284 559.017 203.707 252.215 203.707 629.859 GPRESSURE: 49106000 730.861 -152.158 197.048 -165.092 477.177 239.625 287.424 195.7 534.188 PRESSAVG: 49106000 -20.603 -59.94 29.3929 -59.94 16.1042 -39.3801 29.3929 -39.3801 -5.628 GPRESSAVG: 49106000 -22.5054 -56.8928 30.1066 -61.1749 14.7463 -38.1125 29.3268 -37.9966 -5.23102 TIMING: 49106000 CPU: 56211.6, 0.00845911/step Wall: 56211.6, 0.00845911/step, 2.10068 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49106000 1880.4394 10457.3471 6893.4220 79.8121 -67777.6078 -647.7626 0.0000 0.0000 21733.4836 -27380.8661 307.1743 -49114.3498 -27228.0094 309.8603 558.6995 580.7419 308717.3129 -3.3756 -4.3300 PRESSURE: 49106500 -125.131 -151.621 -174.964 -151.621 309.126 -10.9305 -174.964 -10.9305 750.154 GPRESSURE: 49106500 -147.376 -115.942 -199.673 -198.049 349.11 69.7219 -262.417 -63.8094 814.936 PRESSAVG: 49106500 -32.1637 -35.1048 -33.3219 -35.1048 32.116 24.4081 -33.3219 24.4081 -14.209 GPRESSAVG: 49106500 -30.972 -34.3288 -34.7352 -35.8292 31.8735 23.1353 -34.0446 21.1162 -15.0972 TIMING: 49106500 CPU: 56215.8, 0.0084628/step Wall: 56215.8, 0.0084628/step, 2.10042 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49106500 1805.1344 10279.2120 6853.9241 104.6306 -67791.1409 -663.4458 0.0000 0.0000 21910.8150 -27500.8705 309.6806 -49411.6856 -27331.2730 310.3957 311.3828 338.8902 310515.6881 -4.7523 -4.7319 PRESSURE: 49107000 -178.131 -13.1244 356.605 -13.1244 -292.123 -59.9435 356.605 -59.9435 -182.041 GPRESSURE: 49107000 -52.1284 -24.0941 269.264 -186.586 -297.265 7.43021 248.743 -3.61428 -189.308 PRESSAVG: 49107000 -54.4634 -74.5083 18.0215 -74.5083 43.4529 -31.1455 18.0215 -31.1455 -29.2461 GPRESSAVG: 49107000 -52.6651 -79.0333 17.2888 -75.1363 44.3293 -30.6479 19.5906 -30.0775 -30.609 TIMING: 49107000 CPU: 56220.1, 0.00850918/step Wall: 56220.1, 0.00850918/step, 2.11075 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49107000 1872.8421 10398.5141 6845.5171 73.0162 -67881.9911 -701.7695 0.0000 0.0000 21980.6913 -27413.1798 310.6682 -49393.8711 -27238.8770 310.3515 -217.4315 -179.5673 309829.6621 -13.4189 -12.9816 LDB: ============= START OF LOAD BALANCING ============== 56222.9 LDB: ============== END OF LOAD BALANCING =============== 56222.9 LDB: =============== DONE WITH MIGRATION ================ 56222.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56223.2 LDB: Largest compute 145 load 0.041446 is 13.8% of average load 0.300877 LDB: Average compute 0.010275 is 3.4% of average load 0.300877 LDB: TIME 56223.2 LOAD: AVG 0.300877 MAX 0.32256 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56223.3 LOAD: AVG 0.300877 MAX 0.32256 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56223.3 LOAD: AVG 0.300877 MAX 0.31738 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56223.3 LDB: =============== DONE WITH MIGRATION ================ 56223.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49107500 -87.3905 -322.692 -34.5851 -322.692 -72.3228 19.4499 -34.5851 19.4499 -600.964 GPRESSURE: 49107500 8.2026 -213.713 -92.0715 -201.889 -108.555 35.6784 80.939 -165.668 -573.551 PRESSAVG: 49107500 40.1232 8.10861 -5.17397 8.10861 -13.208 45.6115 -5.17397 45.6115 -8.42706 GPRESSAVG: 49107500 39.8204 9.24903 -6.05485 8.33151 -12.491 47.5487 -6.1414 46.2237 -6.82693 TIMING: 49107500 CPU: 56224.3, 0.00850939/step Wall: 56224.3, 0.00850939/step, 2.10962 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49107500 1885.6295 10361.8070 6810.4308 77.1629 -67981.2139 -526.5766 0.0000 0.0000 21890.2257 -27482.5344 309.3896 -49372.7601 -27301.2095 311.1081 -253.5590 -224.6345 310573.5760 6.1627 6.8341 PRESSURE: 49108000 34.4477 -298.154 143.65 -298.154 196.285 348.942 143.65 348.942 -355.431 GPRESSURE: 49108000 9.08688 92.482 30.8743 -273.828 224.495 337.927 104.333 557.98 -369.918 PRESSAVG: 49108000 14.4926 1.8093 63.9611 1.8093 -48.2229 94.7968 63.9611 94.7968 -16.3899 GPRESSAVG: 49108000 12.8391 1.99851 64.3729 2.2583 -47.4908 95.2855 65.7023 94.8224 -16.8061 TIMING: 49108000 CPU: 56228.5, 0.00842155/step Wall: 56228.5, 0.00842155/step, 2.08667 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49108000 1904.9068 10388.9425 6869.1645 78.2609 -67824.7336 -712.0313 0.0000 0.0000 21965.6648 -27329.8255 310.4559 -49295.4902 -27158.3996 310.6865 -41.5660 -45.4452 309466.0685 -16.7068 -17.1526 PRESSURE: 49108500 -592.112 -230.692 -147.1 -230.692 -336.574 -84.7096 -147.1 -84.7096 -118.382 GPRESSURE: 49108500 -428.575 -207.818 -320.444 -248.81 -241.41 -141.218 -117.107 -185.228 -282.031 PRESSAVG: 49108500 22.3806 17.6235 3.55621 17.6235 24.5022 -31.7579 3.55621 -31.7579 -20.8941 GPRESSAVG: 49108500 19.9128 16.8524 5.33993 18.1067 24.2387 -29.8751 5.31476 -32.1778 -20.1835 TIMING: 49108500 CPU: 56232.7, 0.0084122/step Wall: 56232.7, 0.0084122/step, 2.08319 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49108500 1871.3423 10499.8094 6784.3005 86.2856 -67781.4142 -672.1060 0.0000 0.0000 21894.9721 -27316.8104 309.4567 -49211.7825 -27144.0885 310.7816 -349.0227 -317.3386 311802.1399 8.6629 7.9893 LDB: ============= START OF LOAD BALANCING ============== 56236.4 LDB: ============== END OF LOAD BALANCING =============== 56236.4 LDB: =============== DONE WITH MIGRATION ================ 56236.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56236.7 LDB: Largest compute 140 load 0.041141 is 13.7% of average load 0.300968 LDB: Average compute 0.010257 is 3.4% of average load 0.300968 LDB: TIME 56236.7 LOAD: AVG 0.300968 MAX 0.322932 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56236.7 LOAD: AVG 0.300968 MAX 0.322932 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56236.7 LOAD: AVG 0.300968 MAX 0.317314 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56236.7 LDB: =============== DONE WITH MIGRATION ================ 56236.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49109000 -61.62 -186.943 -21.1435 -186.943 -113.431 -363.045 -21.1435 -363.045 -242.702 GPRESSURE: 49109000 27.1561 -298.272 10.0654 -186.28 -234.031 -167.381 -90.7265 -24.4526 -166.559 PRESSAVG: 49109000 -31.7214 32.011 13.3089 32.011 35.5571 56.6626 13.3089 56.6626 -32.0564 GPRESSAVG: 49109000 -31.8375 33.7515 9.35204 32.9015 35.1623 56.2015 12.432 57.5074 -30.7688 TIMING: 49109000 CPU: 56236.9, 0.00839232/step Wall: 56236.9, 0.00839232/step, 2.0771 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49109000 1874.9083 10429.0045 6847.3335 72.4258 -67766.5478 -756.9706 0.0000 0.0000 21877.0827 -27422.7636 309.2039 -49299.8463 -27261.1907 309.4616 -139.2509 -124.4781 311043.4400 -9.4069 -9.1480 PRESSURE: 49109500 79.5004 -82.6138 107.054 -82.6138 193.399 223.928 107.054 223.928 256.23 GPRESSURE: 49109500 204.88 41.7543 187.543 -269.303 0.966984 192.187 10.6974 107.826 393.218 PRESSAVG: 49109500 -29.4499 47.5737 -75.5725 47.5737 -27.796 -38.5023 -75.5725 -38.5023 -0.0302479 GPRESSAVG: 49109500 -28.5317 47.9127 -73.2393 47.053 -29.7336 -36.9189 -74.8674 -39.9507 -0.830044 TIMING: 49109500 CPU: 56241.1, 0.00837498/step Wall: 56241.1, 0.00837498/step, 2.07165 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49109500 1840.8623 10431.1011 6798.5677 80.6925 -67964.3502 -632.9206 0.0000 0.0000 21857.8627 -27588.1845 308.9322 -49446.0472 -27421.5554 309.6446 176.3765 199.6884 310589.1258 -19.0921 -19.6985 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 247.642 -199.44 20.1842 -199.44 62.9805 106.059 20.1842 106.059 403.25 GPRESSURE: 49110000 209.068 -187.094 -83.0581 -282.31 20.0461 -78.2179 54.676 -54.522 482.163 PRESSAVG: 49110000 -24.0711 41.935 58.9396 41.935 -29.8466 -25.8651 58.9396 -25.8651 19.7379 GPRESSAVG: 49110000 -25.2926 42.799 57.5404 40.2117 -28.8435 -26.7533 58.1967 -24.4194 20.0655 TIMING: 49110000 CPU: 56245.4, 0.00850198/step Wall: 56245.4, 0.00850198/step, 2.10188 hours remaining, 3881.890625 MB of memory 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 1764.5339 10400.6102 6804.1641 82.4329 -67856.0331 -601.1383 0.0000 0.0000 21923.6253 -27481.8050 309.8617 -49405.4303 -27312.1560 309.0318 237.9575 237.0926 311337.6623 -11.3933 -11.3569 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49110000 LDB: ============= START OF LOAD BALANCING ============== 56249.9 LDB: ============== END OF LOAD BALANCING =============== 56249.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 56249.9 LDB: ============= START OF LOAD BALANCING ============== 56250.2 LDB: Largest compute 3236 load 0.041008 is 13.7% of average load 0.299533 LDB: Average compute 0.010239 is 3.4% of average load 0.299533 LDB: TIME 56250.2 LOAD: AVG 0.299533 MAX 0.325789 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56250.2 LOAD: AVG 0.299533 MAX 0.325789 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56250.2 LOAD: AVG 0.299533 MAX 0.315284 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56250.2 LDB: =============== DONE WITH MIGRATION ================ 56250.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49110500 -538.409 70.8318 -8.41456 70.8318 353.822 -74.3775 -8.41456 -74.3775 -161.596 GPRESSURE: 49110500 -495.277 151.42 -93.0803 59.6724 372.382 -211.26 40.6692 -28.3093 -115.631 PRESSAVG: 49110500 20.7548 71.8026 -37.4558 71.8026 -24.2005 -49.0075 -37.4558 -49.0075 -19.3692 GPRESSAVG: 49110500 21.661 71.7078 -34.9732 73.1739 -24.2623 -49.9209 -37.4877 -48.7923 -17.5922 TIMING: 49110500 CPU: 56249.6, 0.00847599/step Wall: 56249.6, 0.00847599/step, 2.09428 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49110500 1865.1635 10332.3460 6816.9147 92.8283 -68041.5146 -482.9834 0.0000 0.0000 22042.4966 -27374.7488 311.5418 -49417.2454 -27203.3066 310.4691 -115.3941 -79.5084 310942.3269 -7.6050 -6.7312 PRESSURE: 49111000 292.248 105.082 198.264 105.082 -303.066 -0.869651 198.264 -0.869651 -492.07 GPRESSURE: 49111000 148.82 184.134 48.3941 253.787 -127.192 241.984 179.132 -47.8838 -450.643 PRESSAVG: 49111000 -32.7584 -10.3859 18.2309 -10.3859 59.6511 -47.9854 18.2309 -47.9854 52.2857 GPRESSAVG: 49111000 -34.481 -10.1241 16.2161 -9.9327 58.7982 -46.3897 20.2062 -49.6024 51.7523 TIMING: 49111000 CPU: 56253.8, 0.00845884/step Wall: 56253.8, 0.00845884/step, 2.08886 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49111000 1883.8787 10300.2713 6839.8080 70.9076 -67914.8909 -634.6095 0.0000 0.0000 22243.2168 -27211.4180 314.3787 -49454.6348 -27034.5834 310.2429 -167.6291 -143.0052 309339.0546 26.3928 25.3565 PRESSURE: 49111500 -28.0506 -56.3628 -43.2465 -56.3628 -270.281 -99.8077 -43.2465 -99.8077 17.3906 GPRESSURE: 49111500 -67.5478 -111.089 -74.4264 -93.8232 -152.82 -120.492 65.2461 -172.48 68.6282 PRESSAVG: 49111500 91.3484 -49.2153 -23.1917 -49.2153 -3.28086 -13.1845 -23.1917 -13.1845 4.35198 GPRESSAVG: 49111500 90.5067 -51.4376 -20.1715 -48.3235 -5.02973 -14.0333 -22.3402 -13.1719 3.40335 TIMING: 49111500 CPU: 56258.1, 0.00855557/step Wall: 56258.1, 0.00855557/step, 2.11156 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49111500 1864.2010 10327.3422 6895.3478 94.2379 -67958.7201 -612.7069 0.0000 0.0000 22106.2246 -27284.0735 312.4425 -49390.2981 -27122.8001 311.0780 -93.6470 -50.5800 311894.0248 30.8065 29.6268 LDB: ============= START OF LOAD BALANCING ============== 56263.5 LDB: ============== END OF LOAD BALANCING =============== 56263.5 LDB: =============== DONE WITH MIGRATION ================ 56263.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56263.8 LDB: Largest compute 1392 load 0.041595 is 13.9% of average load 0.299881 LDB: Average compute 0.010249 is 3.4% of average load 0.299881 LDB: TIME 56263.8 LOAD: AVG 0.299881 MAX 0.320155 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56263.8 LOAD: AVG 0.299881 MAX 0.320155 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56263.8 LOAD: AVG 0.299881 MAX 0.316138 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56263.8 LDB: =============== DONE WITH MIGRATION ================ 56263.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49112000 506.368 43.5817 -235.902 43.5817 770.242 -292.769 -235.902 -292.769 242.706 GPRESSURE: 49112000 345.606 64.4086 -291.244 32.9603 724.091 -187.9 -116.148 -80.0026 502.093 PRESSAVG: 49112000 1.70545 40.5476 -5.80358 40.5476 -16.5848 -72.7213 -5.80358 -72.7213 -6.98409 GPRESSAVG: 49112000 2.2415 41.4527 -5.20797 40.8838 -17.8472 -71.5963 -6.44056 -74.1953 -6.32175 TIMING: 49112000 CPU: 56262.4, 0.00850921/step Wall: 56262.4, 0.00850921/step, 2.09894 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49112000 1901.6430 10466.3784 6844.8708 89.0929 -68132.8391 -363.1436 0.0000 0.0000 22137.0772 -27056.9204 312.8785 -49193.9976 -26885.9376 310.8877 506.4387 523.9298 311639.5029 -7.2878 -7.3092 PRESSURE: 49112500 689.122 46.6851 243.25 46.6851 916.621 -56.2125 243.25 -56.2125 376.478 GPRESSURE: 49112500 692.808 10.1814 286.291 13.0818 918.723 62.8183 128.155 -23.2106 495.891 PRESSAVG: 49112500 0.86796 20.3612 9.05791 20.3612 28.2016 -13.1696 9.05791 -13.1696 7.61978 GPRESSAVG: 49112500 1.35864 19.9986 8.97793 20.3893 28.1639 -14.0003 9.47508 -14.105 6.28402 TIMING: 49112500 CPU: 56266.6, 0.00852164/step Wall: 56266.6, 0.00852164/step, 2.10082 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49112500 1846.5283 10299.1304 6900.6196 90.7340 -67619.4099 -755.6648 0.0000 0.0000 21833.4084 -27404.6540 308.5866 -49238.0623 -27234.2597 311.2107 660.7403 702.4738 310332.9643 12.2298 11.9355 PRESSURE: 49113000 131.409 -181.509 -103.242 -181.509 360.552 -510.701 -103.242 -510.701 497.943 GPRESSURE: 49113000 73.0992 -115.393 38.465 -34.6312 313.181 -323.54 -408.133 -462.878 651.09 PRESSAVG: 49113000 41.0271 -64.7238 -60.3102 -64.7238 26.783 -31.6575 -60.3102 -31.6575 24.1328 GPRESSAVG: 49113000 40.4411 -65.3486 -61.2113 -64.2932 26.9369 -32.0655 -58.8811 -31.5091 23.3456 TIMING: 49113000 CPU: 56270.9, 0.00853793/step Wall: 56270.9, 0.00853793/step, 2.10365 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49113000 1846.8769 10404.4788 6873.3088 81.6708 -67825.4911 -635.8858 0.0000 0.0000 21997.8644 -27257.1772 310.9109 -49255.0416 -27094.0728 310.9763 329.9680 345.7901 311307.7450 30.6477 30.2412 PRESSURE: 49113500 70.2134 -178.351 -59.2442 -178.351 467.502 -299.185 -59.2442 -299.185 -281.88 GPRESSURE: 49113500 85.9018 -167.224 -296.524 -270.503 493.704 -432.495 9.41943 -193.99 -256.531 PRESSAVG: 49113500 -83.2973 -19.9548 17.8246 -19.9548 48.8886 -20.2564 17.8246 -20.2564 4.33475 GPRESSAVG: 49113500 -86.0146 -18.7222 15.8071 -18.2594 49.9577 -21.9846 19.0614 -22.082 1.97219 TIMING: 49113500 CPU: 56275.2, 0.00848684/step Wall: 56275.2, 0.00848684/step, 2.08988 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49113500 1888.9765 10184.1631 6836.1852 78.1056 -67704.3996 -576.6110 0.0000 0.0000 21892.3834 -27401.1968 309.4201 -49293.5802 -27226.3733 310.0511 85.2784 107.6916 311421.5221 -10.0246 -11.3616 LDB: ============= START OF LOAD BALANCING ============== 56277.1 LDB: ============== END OF LOAD BALANCING =============== 56277.1 LDB: =============== DONE WITH MIGRATION ================ 56277.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56277.5 LDB: Largest compute 2942 load 0.041288 is 13.8% of average load 0.299837 LDB: Average compute 0.010242 is 3.4% of average load 0.299837 LDB: TIME 56277.5 LOAD: AVG 0.299837 MAX 0.32035 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56277.5 LOAD: AVG 0.299837 MAX 0.32035 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56277.5 LOAD: AVG 0.299837 MAX 0.316319 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56277.5 LDB: =============== DONE WITH MIGRATION ================ 56277.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49114000 -426.793 -256.115 -512.761 -256.115 402.8 -446.641 -512.761 -446.641 640.23 GPRESSURE: 49114000 -291.097 -342.523 -376.203 -112.757 567.186 -555.347 -608.009 -524.068 386.941 PRESSAVG: 49114000 -47.1901 -80.399 4.13336 -80.399 96.5066 2.80541 4.13336 2.80541 15.3732 GPRESSAVG: 49114000 -48.4168 -80.5891 6.50785 -78.5769 96.7517 -0.857429 6.06366 4.50883 16.9178 TIMING: 49114000 CPU: 56279.4, 0.00846628/step Wall: 56279.4, 0.00846628/step, 2.08365 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49114000 1815.8345 10234.3509 6898.6946 93.1587 -67864.9907 -576.7821 0.0000 0.0000 21889.5157 -27510.2185 309.3796 -49399.7341 -27337.3773 309.8157 205.4123 221.0099 311554.3732 21.5632 21.7509 PRESSURE: 49114500 114.331 123.182 -182.58 123.182 -684.472 146.884 -182.58 146.884 595.659 GPRESSURE: 49114500 109.847 33.7985 4.74159 140.314 -398.483 191.182 -484.688 5.46301 284.8 PRESSAVG: 49114500 -7.98622 -81.5057 47.7585 -81.5057 -30.4601 16.3958 47.7585 16.3958 4.95233 GPRESSAVG: 49114500 -8.08553 -79.3247 49.2044 -81.653 -31.5971 18.0941 47.194 15.7711 5.70254 TIMING: 49114500 CPU: 56283.6, 0.00849012/step Wall: 56283.6, 0.00849012/step, 2.08833 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49114500 1843.8347 10346.4827 6909.2395 76.9528 -67523.4584 -709.2028 0.0000 0.0000 21811.0100 -27245.1415 308.2700 -49056.1515 -27072.2455 309.8143 8.5059 -1.2788 311629.0474 -11.1647 -11.3267 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 178.042 148.04 149.11 148.04 299.013 -227.773 149.11 -227.773 136.897 GPRESSURE: 49115000 230.299 17.3312 56.2037 192.055 168.414 -166.011 130.015 -124.502 205.077 PRESSAVG: 49115000 20.2583 -73.884 -74.2286 -73.884 -51.3316 75.6635 -74.2286 75.6635 -5.15845 GPRESSAVG: 49115000 18.998 -73.897 -75.0931 -75.0734 -49.5939 75.601 -74.9692 75.7472 -4.91882 TIMING: 49115000 CPU: 56287.9, 0.00843461/step Wall: 56287.9, 0.00843461/step, 2.07351 hours remaining, 3881.890625 MB of memory 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 1872.6310 10413.2187 6807.7747 80.5849 -67484.0255 -858.4573 0.0000 0.0000 22084.7328 -27083.5406 312.1387 -49168.2734 -26907.9536 310.4125 204.6506 201.2631 311425.5681 -12.0772 -11.8382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49115000 LDB: ============= START OF LOAD BALANCING ============== 56290.7 LDB: ============== END OF LOAD BALANCING =============== 56290.7 LDB: =============== DONE WITH MIGRATION ================ 56290.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56291 LDB: Largest compute 1480 load 0.041999 is 14.0% of average load 0.299914 LDB: Average compute 0.010214 is 3.4% of average load 0.299914 LDB: TIME 56291 LOAD: AVG 0.299914 MAX 0.323269 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56291 LOAD: AVG 0.299914 MAX 0.323269 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56291 LOAD: AVG 0.299914 MAX 0.316359 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56291 LDB: =============== DONE WITH MIGRATION ================ 56291 Info: useSync: 1 useProxySync: 0 PRESSURE: 49115500 25.1062 309.634 -37.0469 309.634 -16.467 382.306 -37.0469 382.306 -426.654 GPRESSURE: 49115500 120.143 289.796 108.906 258.255 -152.581 352.497 -18.4747 321.261 -335.105 PRESSAVG: 49115500 56.7125 29.6079 12.9452 29.6079 -50.3788 11.89 12.9452 11.89 20.6748 GPRESSAVG: 49115500 55.6786 30.8046 15.5196 30.4319 -52.6416 11.5178 11.7466 12.279 21.6839 TIMING: 49115500 CPU: 56292.1, 0.00850033/step Wall: 56292.1, 0.00850033/step, 2.08848 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49115500 1902.6862 10435.2755 6832.9382 92.8532 -67517.2682 -707.1664 0.0000 0.0000 21891.5653 -27069.1162 309.4086 -48960.6815 -26897.0094 311.6475 -139.3383 -122.5141 312127.8649 9.0028 8.2403 PRESSURE: 49116000 61.0188 138.906 437.612 138.906 -401.028 81.185 437.612 81.185 266.527 GPRESSURE: 49116000 212.416 -25.2878 154.019 183.028 -557.641 45.9597 315.22 -4.12174 231.341 PRESSAVG: 49116000 -14.1587 -28.6369 48.0905 -28.6369 19.2893 75.9738 48.0905 75.9738 40.999 GPRESSAVG: 49116000 -13.2025 -27.4033 44.7996 -29.9873 18.33 74.0788 49.4362 77.5528 41.1406 TIMING: 49116000 CPU: 56296.3, 0.00846499/step Wall: 56296.3, 0.00846499/step, 2.07862 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49116000 1971.9318 10362.9209 6841.6073 84.7927 -67993.7717 -512.8381 0.0000 0.0000 21984.0326 -27261.3246 310.7155 -49245.3571 -27086.0292 312.5319 -24.4941 -37.9612 311570.5116 15.3765 15.4227 PRESSURE: 49116500 195.924 53.7448 -59.0161 53.7448 -168.024 274.598 -59.0161 274.598 345.926 GPRESSURE: 49116500 219.385 -77.8852 -94.8366 32.5896 -27.1589 122.402 -64.0917 247.742 384.113 PRESSAVG: 49116500 5.27772 -15.889 44.6063 -15.889 27.1758 -7.64769 44.6063 -7.64769 24.3354 GPRESSAVG: 49116500 5.17848 -18.1992 46.794 -17.3998 29.5811 -8.03297 43.9406 -10.2634 23.9256 TIMING: 49116500 CPU: 56300.6, 0.00850304/step Wall: 56300.6, 0.00850304/step, 2.08679 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49116500 1869.7912 10390.3844 6873.7231 91.8589 -67826.0530 -738.1271 0.0000 0.0000 22175.7940 -27162.6285 313.4258 -49338.4225 -26985.5169 311.5940 124.6084 192.1130 309521.1086 18.9296 19.5617 LDB: ============= START OF LOAD BALANCING ============== 56304.3 LDB: ============== END OF LOAD BALANCING =============== 56304.3 LDB: =============== DONE WITH MIGRATION ================ 56304.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56304.6 LDB: Largest compute 2970 load 0.040841 is 13.6% of average load 0.301203 LDB: Average compute 0.010291 is 3.4% of average load 0.301203 LDB: TIME 56304.6 LOAD: AVG 0.301203 MAX 0.329407 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56304.6 LOAD: AVG 0.301203 MAX 0.329407 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56304.6 LOAD: AVG 0.301203 MAX 0.317673 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56304.6 LDB: =============== DONE WITH MIGRATION ================ 56304.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49117000 649.197 -306.784 -389.26 -306.784 -104.705 -63.9187 -389.26 -63.9187 -315.321 GPRESSURE: 49117000 616.291 -230.641 -212.113 -350.129 8.90547 66.7074 -108.24 -56.9917 -302.743 PRESSAVG: 49117000 -92.0542 34.5565 24.0984 34.5565 55.0057 -15.7734 24.0984 -15.7734 -45.1199 GPRESSAVG: 49117000 -91.9395 34.918 22.3447 33.2756 55.8003 -14.4511 23.968 -15.517 -44.2326 TIMING: 49117000 CPU: 56304.8, 0.00847126/step Wall: 56304.8, 0.00847126/step, 2.07781 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49117000 1853.4955 10284.6535 6821.0353 84.8656 -68079.5099 -486.1673 0.0000 0.0000 21909.3729 -27612.2544 309.6602 -49521.6273 -27425.2451 310.6944 76.3905 107.4844 311248.0765 -27.3895 -26.7906 PRESSURE: 49117500 -130.218 211.686 349.089 211.686 -460.986 -5.47117 349.089 -5.47117 -1148.89 GPRESSURE: 49117500 -200.123 243.788 347.677 180.244 -396.465 49.3255 309.184 72.586 -1149.17 PRESSAVG: 49117500 -58.1152 30.0526 6.40462 30.0526 86.6705 75.4394 6.40462 75.4394 -9.96228 GPRESSAVG: 49117500 -58.419 27.5201 6.28795 29.7846 85.7787 76.1309 3.91097 75.6239 -9.98503 TIMING: 49117500 CPU: 56309, 0.00843464/step Wall: 56309, 0.00843464/step, 2.06766 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49117500 1866.0482 10361.1246 6877.7932 78.8855 -67724.3551 -740.1349 0.0000 0.0000 21945.7185 -27334.9200 310.1739 -49280.6385 -27166.1252 309.8880 -580.0307 -581.9207 309797.8183 6.1977 5.7915 PRESSURE: 49118000 -534.059 62.5586 -316.554 62.5586 540.704 -314.697 -316.554 -314.697 108.929 GPRESSURE: 49118000 -610.734 19.7694 -203.208 89.2045 529.438 -281.714 -304.596 -268.49 283.587 PRESSAVG: 49118000 -34.7403 34.8622 4.03433 34.8622 94.6201 -43.9229 4.03433 -43.9229 16.4751 GPRESSAVG: 49118000 -35.2407 36.0364 5.10569 34.1125 93.333 -43.5581 4.42546 -44.1112 17.1159 TIMING: 49118000 CPU: 56313.3, 0.00848571/step Wall: 56313.3, 0.00848571/step, 2.079 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49118000 1910.2452 10504.7162 6810.6272 85.5840 -67614.1444 -802.1834 0.0000 0.0000 22074.8684 -27030.2868 311.9993 -49105.1552 -26855.3548 311.0240 38.5247 67.4302 309184.8630 25.4516 25.0694 LDB: ============= START OF LOAD BALANCING ============== 56317.8 LDB: ============== END OF LOAD BALANCING =============== 56317.8 LDB: =============== DONE WITH MIGRATION ================ 56317.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56318.1 LDB: Largest compute 2942 load 0.042424 is 14.1% of average load 0.300826 LDB: Average compute 0.010296 is 3.4% of average load 0.300826 LDB: TIME 56318.1 LOAD: AVG 0.300826 MAX 0.327263 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56318.1 LOAD: AVG 0.300826 MAX 0.327263 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56318.1 LOAD: AVG 0.300826 MAX 0.315882 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56318.1 LDB: =============== DONE WITH MIGRATION ================ 56318.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49118500 -12.1697 -22.2791 -338.392 -22.2791 -96.6714 336.328 -338.392 336.328 64.6024 GPRESSURE: 49118500 114.481 -64.5311 -272.148 -119.257 -129.885 247.669 -189.76 129.139 -66.1044 PRESSAVG: 49118500 31.548 0.264264 26.9084 0.264264 11.1377 -5.63798 26.9084 -5.63798 -20.035 GPRESSAVG: 49118500 30.9833 -1.08971 27.5026 1.21312 8.97458 -9.55154 26.8359 -5.34617 -18.7975 TIMING: 49118500 CPU: 56317.5, 0.0084579/step Wall: 56317.5, 0.0084579/step, 2.07101 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49118500 1903.9860 10375.9550 6812.8512 72.9456 -67918.3554 -697.7326 0.0000 0.0000 21831.9855 -27618.3647 308.5665 -49450.3502 -27433.9973 311.3777 -14.7462 -27.1695 309421.8910 7.5502 7.0535 PRESSURE: 49119000 456.428 215.651 1.48521 215.651 -563.151 -144.156 1.48521 -144.156 109.108 GPRESSURE: 49119000 333.684 258.874 90.7959 260.734 -449.299 -158.836 75.4178 222.344 198.6 PRESSAVG: 49119000 -64.1603 48.9859 37.4345 48.9859 -21.5289 26.1797 37.4345 26.1797 -17.3265 GPRESSAVG: 49119000 -65.0198 48.2569 35.2134 49.1001 -22.4719 25.993 39.7891 25.6363 -17.6333 TIMING: 49119000 CPU: 56321.7, 0.00838057/step Wall: 56321.7, 0.00838057/step, 2.05091 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49119000 1818.3354 10310.2310 6840.2337 69.8125 -67730.7542 -687.8547 0.0000 0.0000 21989.0896 -27390.9068 310.7869 -49379.9963 -27217.9385 309.6560 0.7952 27.6617 311429.5742 -34.3385 -35.0417 PRESSURE: 49119500 133.068 -240.99 142.907 -240.99 -53.2269 26.7988 142.907 26.7988 383.499 GPRESSURE: 49119500 148.064 -82.2574 323.325 -219.814 15.2932 -30.8815 -47.122 19.8622 386.698 PRESSAVG: 49119500 82.8379 -44.0919 0.131104 -44.0919 -2.31733 37.4094 0.131104 37.4094 18.496 GPRESSAVG: 49119500 81.6303 -43.838 -0.604645 -43.9597 -0.831281 36.5224 -1.21792 38.2993 17.3857 TIMING: 49119500 CPU: 56325.9, 0.0084178/step Wall: 56325.9, 0.00841779/step, 2.05885 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49119500 1899.0322 10253.6136 6874.1864 76.7314 -67997.4428 -597.3113 0.0000 0.0000 22054.4141 -27436.7762 311.7102 -49491.1903 -27265.9847 311.3388 154.4468 183.3516 309300.4394 33.0055 32.7282 LDB: ============= START OF LOAD BALANCING ============== 56331.2 LDB: ============== END OF LOAD BALANCING =============== 56331.2 LDB: =============== DONE WITH MIGRATION ================ 56331.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56331.6 LDB: Largest compute 1260 load 0.041109 is 13.6% of average load 0.301703 LDB: Average compute 0.010322 is 3.4% of average load 0.301703 LDB: TIME 56331.6 LOAD: AVG 0.301703 MAX 0.322382 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56331.6 LOAD: AVG 0.301703 MAX 0.322382 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56331.6 LOAD: AVG 0.301703 MAX 0.317874 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56331.6 LDB: =============== DONE WITH MIGRATION ================ 56331.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49120000 -161.877 -99.9773 -135.711 -99.9773 -658.376 78.289 -135.711 78.289 -145.197 GPRESSURE: 49120000 -176.265 -106.205 -59.9047 -186.109 -475.303 69.2881 28.3657 67.5084 -265.104 PRESSAVG: 49120000 31.7213 69.5865 19.8801 69.5865 20.0669 37.158 19.8801 37.158 26.8043 GPRESSAVG: 49120000 31.3894 70.4925 19.178 72.1212 18.7153 35.8154 19.7853 37.8145 25.9869 TIMING: 49120000 CPU: 56330.1, 0.00845182/step Wall: 56330.1, 0.00845182/step, 2.066 hours remaining, 3881.890625 MB of memory 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 1914.4215 10420.9780 6812.9697 88.9629 -67735.8794 -689.0502 0.0000 0.0000 21795.0011 -27392.5965 308.0437 -49187.5976 -27228.2741 309.8183 -321.8168 -305.5575 309883.7086 26.1975 25.3639 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49120000 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: 49120500 -68.9502 200.296 262.102 200.296 158.692 -57.0033 262.102 -57.0033 523.233 GPRESSURE: 49120500 159.119 51.3651 229.211 154.527 142.146 -160.43 210 -61.4176 405.164 PRESSAVG: 49120500 14.6639 -6.3739 32.9615 -6.3739 -22.5964 -35.8468 32.9615 -35.8468 -18.6911 GPRESSAVG: 49120500 15.5218 -6.90578 34.5132 -7.24309 -24.8767 -34.5693 33.2284 -36.8548 -17.8196 TIMING: 49120500 CPU: 56334.4, 0.00843559/step Wall: 56334.4, 0.00843559/step, 2.06086 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49120500 1816.3466 10325.8874 6812.6812 86.1891 -67752.4633 -663.4267 0.0000 0.0000 21928.9217 -27445.8640 309.9365 -49374.7857 -27284.6959 309.8667 204.3248 235.4762 310684.1715 -8.8745 -9.0582 PRESSURE: 49121000 630.197 25.5727 56.7809 25.5727 313.552 664.297 56.7809 664.297 -141.789 GPRESSURE: 49121000 584.182 119.931 105.79 217.127 327.001 546.273 27.3608 463.612 -30.0294 PRESSAVG: 49121000 20.7736 64.082 78.4429 64.082 -38.4436 -14.8869 78.4429 -14.8869 -2.56873 GPRESSAVG: 49121000 19.0003 63.2826 80.12 61.0472 -38.9441 -14.4527 77.0906 -14.8526 -3.01995 TIMING: 49121000 CPU: 56338.6, 0.00843309/step Wall: 56338.6, 0.00843309/step, 2.05908 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49121000 1782.1256 10392.9492 6781.5729 95.1412 -67617.2375 -676.5087 0.0000 0.0000 21831.2871 -27410.6701 308.5566 -49241.9573 -27246.9627 309.9419 267.3198 293.7176 309955.2114 -6.7462 -7.6546 PRESSURE: 49121500 80.1475 66.6642 -103.484 66.6642 -198.235 -40.5002 -103.484 -40.5002 -171.302 GPRESSURE: 49121500 -8.90963 45.6712 -86.7666 284.878 -135.122 -53.2794 54.6182 -132.93 -66.3103 PRESSAVG: 49121500 30.5547 46.9598 107.139 46.9598 -54.0384 26.838 107.139 26.838 -19.5385 GPRESSAVG: 49121500 28.1492 46.759 105.782 48.4611 -52.3104 25.7891 107.048 24.1614 -19.3326 TIMING: 49121500 CPU: 56342.8, 0.00838679/step Wall: 56342.8, 0.00838678/step, 2.04661 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49121500 1862.2774 10220.3456 6821.4032 88.1477 -67517.5443 -793.4909 0.0000 0.0000 22008.5396 -27310.3218 311.0618 -49318.8614 -27141.9096 310.2947 -96.4630 -70.1141 310603.0315 -14.3407 -14.4979 LDB: ============= START OF LOAD BALANCING ============== 56344.7 LDB: ============== END OF LOAD BALANCING =============== 56344.7 LDB: =============== DONE WITH MIGRATION ================ 56344.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56345.1 LDB: Largest compute 2865 load 0.041422 is 13.7% of average load 0.301606 LDB: Average compute 0.010304 is 3.4% of average load 0.301606 LDB: TIME 56345.1 LOAD: AVG 0.301606 MAX 0.32264 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56345.1 LOAD: AVG 0.301606 MAX 0.32264 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56345.1 LOAD: AVG 0.301606 MAX 0.317615 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56345.1 LDB: =============== DONE WITH MIGRATION ================ 56345.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49122000 -147.034 -2.81028 199.656 -2.81028 515.591 388.895 199.656 388.895 800.258 GPRESSURE: 49122000 135.199 -70.9933 172.637 -132.954 434.491 353.51 111.469 436.672 645.315 PRESSAVG: 49122000 -18.7865 63.9961 -41.0026 63.9961 31.3424 -41.9058 -41.0026 -41.9058 28.2561 GPRESSAVG: 49122000 -18.0505 63.7644 -40.1573 62.7142 31.9324 -43.0478 -42.7534 -39.7935 27.3436 TIMING: 49122000 CPU: 56347, 0.00846959/step Wall: 56347, 0.00846959/step, 2.06564 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49122000 1806.4637 10399.3044 6860.6541 92.2818 -67912.4836 -593.1824 0.0000 0.0000 21883.8626 -27463.0993 309.2997 -49346.9619 -27294.6328 309.9878 389.6048 405.0013 308549.1384 13.6040 13.7418 PRESSURE: 49122500 -756.799 416.077 -213.072 416.077 -96.5031 -28.5724 -213.072 -28.5724 -412.174 GPRESSURE: 49122500 -826.673 311.298 -277.632 217.314 70.9492 72.1844 -160.243 -247.833 -377.732 PRESSAVG: 49122500 -1.34776 -14.0919 -9.25265 -14.0919 -4.4027 14.6516 -9.25265 14.6516 2.49948 GPRESSAVG: 49122500 -3.7901 -10.7206 -8.58219 -16.4247 -2.26245 16.7163 -7.83222 11.8706 2.24617 TIMING: 49122500 CPU: 56351.2, 0.00841334/step Wall: 56351.2, 0.00841334/step, 2.05075 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49122500 1844.7740 10365.9853 6802.2267 85.1340 -67842.5872 -734.4743 0.0000 0.0000 22038.7220 -27440.2195 311.4884 -49478.9415 -27268.7466 309.9967 -421.8256 -377.8185 309247.8721 -1.0837 -1.2688 PRESSURE: 49123000 -330.909 -414.33 -429.198 -414.33 503.218 -151.284 -429.198 -151.284 -578.87 GPRESSURE: 49123000 -153.088 -281.363 -468.372 -101.477 311.12 41.8188 -366.287 -195.582 -483.277 PRESSAVG: 49123000 -4.7743 14.3997 24.9959 14.3997 19.2394 -53.9852 24.9959 -53.9852 14.8288 GPRESSAVG: 49123000 -5.47479 14.8779 26.9331 13.9888 17.383 -55.0676 24.8714 -50.0915 14.0495 TIMING: 49123000 CPU: 56355.4, 0.00846224/step Wall: 56355.4, 0.00846224/step, 2.06149 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49123000 1825.7760 10322.8977 6796.2796 74.2977 -67831.9578 -575.7966 0.0000 0.0000 21814.7548 -27573.7486 308.3229 -49388.5034 -27404.7045 310.0314 -135.5202 -108.4150 309704.9407 9.7646 8.6526 LDB: ============= START OF LOAD BALANCING ============== 56358.2 LDB: ============== END OF LOAD BALANCING =============== 56358.2 LDB: =============== DONE WITH MIGRATION ================ 56358.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56358.6 LDB: Largest compute 145 load 0.043054 is 14.3% of average load 0.301488 LDB: Average compute 0.010303 is 3.4% of average load 0.301488 LDB: TIME 56358.6 LOAD: AVG 0.301488 MAX 0.326285 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56358.6 LOAD: AVG 0.301488 MAX 0.326285 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56358.6 LOAD: AVG 0.301488 MAX 0.317863 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56358.6 LDB: =============== DONE WITH MIGRATION ================ 56358.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49123500 67.0591 -34.819 -245.186 -34.819 -457.715 24.1819 -245.186 24.1819 60.6043 GPRESSURE: 49123500 218.104 -28.724 -249.768 -72.9862 -478.717 126.194 31.1464 141.387 -42.2247 PRESSAVG: 49123500 -1.7901 29.8838 -7.3518 29.8838 -29.5236 79.0001 -7.3518 79.0001 19.7083 GPRESSAVG: 49123500 -0.0568407 27.5678 -6.36365 28.3863 -29.6358 79.781 -4.31536 77.0338 19.6517 TIMING: 49123500 CPU: 56359.6, 0.00841577/step Wall: 56359.6, 0.00841577/step, 2.04901 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49123500 1816.1232 10357.8088 6825.8032 70.0946 -67899.3101 -549.1584 0.0000 0.0000 21842.2546 -27536.3840 308.7116 -49378.6386 -27369.7241 308.7184 -110.0172 -100.9461 311191.6413 -3.8685 -3.3470 PRESSURE: 49124000 -362.207 -28.9278 21.9037 -28.9278 173.093 10.8142 21.9037 10.8142 213.567 GPRESSURE: 49124000 -304.385 -18.8225 -50.5752 71.581 102.773 105.164 125.587 -283.046 285.352 PRESSAVG: 49124000 21.9153 -43.0336 23.0237 -43.0336 -4.56627 -48.5969 23.0237 -48.5969 11.8495 GPRESSAVG: 49124000 22.098 -41.1077 22.9681 -43.0311 -5.30922 -47.8379 20.9631 -51.14 11.6271 TIMING: 49124000 CPU: 56363.9, 0.00843125/step Wall: 56363.9, 0.00843125/step, 2.05161 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49124000 1873.9463 10335.5791 6851.2663 82.9541 -67512.7517 -659.1121 0.0000 0.0000 21870.2502 -27157.8677 309.1073 -49028.1179 -26993.9422 309.4703 8.1510 27.9132 311499.7127 9.7329 9.4720 PRESSURE: 49124500 -531.079 251.089 -110.53 251.089 -455.925 135.33 -110.53 135.33 479.724 GPRESSURE: 49124500 -353.457 151.405 6.55972 205.125 -443.006 50.0096 -274.681 22.6346 372.963 PRESSAVG: 49124500 47.3313 31.9986 54.4545 31.9986 -15.6583 14.9559 54.4545 14.9559 -14.0286 GPRESSAVG: 49124500 48.1592 28.2112 54.9917 35.3289 -14.795 15.7156 54.6179 15.8243 -12.8992 TIMING: 49124500 CPU: 56368.1, 0.00843376/step Wall: 56368.1, 0.00843376/step, 2.05104 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49124500 1818.7685 10454.3040 6830.5224 82.4641 -67460.2706 -965.4792 0.0000 0.0000 21971.2535 -27268.4373 310.5348 -49239.6908 -27097.7656 311.3328 -169.0935 -141.1667 310340.6948 5.8815 6.8217 LDB: ============= START OF LOAD BALANCING ============== 56371.7 LDB: ============== END OF LOAD BALANCING =============== 56371.7 LDB: =============== DONE WITH MIGRATION ================ 56371.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56372.1 LDB: Largest compute 2862 load 0.042123 is 14.0% of average load 0.301921 LDB: Average compute 0.010313 is 3.4% of average load 0.301921 LDB: TIME 56372.1 LOAD: AVG 0.301921 MAX 0.327307 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56372.1 LOAD: AVG 0.301921 MAX 0.327307 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56372.1 LOAD: AVG 0.301921 MAX 0.318216 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56372.1 LDB: =============== DONE WITH MIGRATION ================ 56372.1 Info: useSync: 1 useProxySync: 0 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 -206.055 -134.52 295.712 -134.52 224.563 -469.374 295.712 -469.374 270.939 GPRESSURE: 49125000 -78.2036 -11.6932 135.309 -112.698 223.888 -542.363 449.214 -268.857 147.421 PRESSAVG: 49125000 -16.4667 2.37867 16.2939 2.37867 -1.05532 46.4647 16.2939 46.4647 3.07664 GPRESSAVG: 49125000 -17.6883 3.17994 16.3706 -0.150281 0.759479 47.8034 16.9712 49.9714 4.70892 TIMING: 49125000 CPU: 56372.3, 0.00844648/step Wall: 56372.3, 0.00844648/step, 2.05296 hours remaining, 3881.890625 MB of memory 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 1860.0745 10420.1936 6790.7747 91.2778 -67903.1727 -656.9981 0.0000 0.0000 22001.8466 -27396.0036 310.9672 -49397.8502 -27226.5552 310.1270 96.4825 97.7018 309966.1907 -4.8151 -4.0733 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49125000 PRESSURE: 49125500 169.912 -83.7189 -14.7739 -83.7189 170.345 -309.135 -14.7739 -309.135 376.581 GPRESSURE: 49125500 219.993 3.2943 -43.164 -251.205 41.2083 -295.099 71.507 -387.223 457.332 PRESSAVG: 49125500 46.6651 8.7672 19.0634 8.7672 -54.3269 18.7412 19.0634 18.7412 -42.8065 GPRESSAVG: 49125500 45.2392 8.60504 19.69 11.7893 -56.0927 16.6093 19.3422 19.8179 -42.1957 TIMING: 49125500 CPU: 56376.5, 0.00835859/step Wall: 56376.5, 0.00835859/step, 2.03044 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49125500 1816.0874 10374.7016 6820.7797 103.8914 -67804.2991 -537.2960 0.0000 0.0000 21758.6017 -27467.5333 307.5293 -49226.1349 -27294.3957 310.7000 238.9461 239.5110 312295.9820 -16.8227 -17.6831 PRESSURE: 49126000 11.2148 -140.049 270.304 -140.049 -325.426 -206.603 270.304 -206.603 -133.697 GPRESSURE: 49126000 99.8424 -274.758 309.325 -93.6932 -276.872 -148.274 493.156 -193.72 -171.938 PRESSAVG: 49126000 45.6875 -21.2912 -22.8951 -21.2912 -52.332 51.7713 -22.8951 51.7713 -10.3221 GPRESSAVG: 49126000 47.1248 -21.3722 -22.7377 -20.5037 -53.2999 53.5453 -23.0246 49.9528 -9.69917 TIMING: 49126000 CPU: 56380.7, 0.00840522/step Wall: 56380.7, 0.00840522/step, 2.0406 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49126000 1834.6835 10385.2311 6764.3418 79.2206 -67743.2433 -559.7523 0.0000 0.0000 21890.0331 -27349.4855 309.3869 -49239.5186 -27171.8395 309.4053 -149.3027 -116.3227 310854.5613 -5.6555 -5.2914 LDB: ============= START OF LOAD BALANCING ============== 56385.2 LDB: ============== END OF LOAD BALANCING =============== 56385.2 LDB: =============== DONE WITH MIGRATION ================ 56385.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56385.5 LDB: Largest compute 1400 load 0.041299 is 13.8% of average load 0.300315 LDB: Average compute 0.010249 is 3.4% of average load 0.300315 LDB: TIME 56385.5 LOAD: AVG 0.300315 MAX 0.322312 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56385.5 LOAD: AVG 0.300315 MAX 0.322312 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56385.5 LOAD: AVG 0.300315 MAX 0.316524 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56385.5 LDB: =============== DONE WITH MIGRATION ================ 56385.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49126500 59.8926 -172.806 104.758 -172.806 286.472 -152.862 104.758 -152.862 84.9235 GPRESSURE: 49126500 159.207 -281.763 50.371 1.78199 184.186 -172.463 14.4655 -86.0098 124.545 PRESSAVG: 49126500 51.9624 -7.50329 49.4393 -7.50329 -37.4443 11.287 49.4393 11.287 -34.7565 GPRESSAVG: 49126500 52.0442 -6.69357 50.9884 -6.91629 -37.7525 10.4483 48.7765 10.722 -32.3241 TIMING: 49126500 CPU: 56384.9, 0.00843977/step Wall: 56384.9, 0.00843977/step, 2.04782 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49126500 1903.6912 10509.8996 6902.0687 90.1284 -67984.7639 -501.7420 0.0000 0.0000 21835.5062 -27245.2116 308.6162 -49080.7179 -27067.2580 310.8476 143.7627 155.9794 311451.1254 -6.7461 -6.0108 PRESSURE: 49127000 3.82446 -489.549 -51.3163 -489.549 -355.826 306.248 -51.3163 306.248 -520.653 GPRESSURE: 49127000 7.51406 -300.027 -79.5009 -343.558 -358.571 194.207 58.7668 229.233 -503.866 PRESSAVG: 49127000 -14.6674 -13.9092 -27.7848 -13.9092 46.0758 11.2662 -27.7848 11.2662 25.2666 GPRESSAVG: 49127000 -15.0597 -13.4336 -25.2275 -12.755 46.3687 11.7495 -26.6668 11.3509 23.7741 TIMING: 49127000 CPU: 56389.1, 0.00836722/step Wall: 56389.1, 0.00836722/step, 2.02905 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49127000 1884.2682 10364.2457 6799.5152 87.7164 -67940.8318 -456.2827 0.0000 0.0000 21903.6036 -27357.7654 309.5787 -49261.3690 -27184.6689 310.0638 -290.8847 -284.9745 310913.8580 18.8917 18.3611 PRESSURE: 49127500 713.932 -61.6362 -259.015 -61.6362 427.786 -76.5955 -259.015 -76.5955 1254.91 GPRESSURE: 49127500 815.188 -114.404 -211.464 41.637 450.966 -185.651 -309.481 -154.039 1217.84 PRESSAVG: 49127500 -36.2802 13.6765 -27.7124 13.6765 13.6694 26.0461 -27.7124 26.0461 0.159134 GPRESSAVG: 49127500 -35.7274 13.8747 -26.5177 13.2793 15.407 26.6443 -26.0312 26.898 1.26082 TIMING: 49127500 CPU: 56393.3, 0.00838957/step Wall: 56393.3, 0.00838957/step, 2.0333 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49127500 1802.9233 10381.9849 6795.1662 83.3012 -67868.6518 -381.7376 0.0000 0.0000 21764.9380 -27422.0758 307.6188 -49187.0138 -27255.1430 309.3567 798.8750 827.9972 310454.8541 -7.4839 -6.3532 LDB: ============= START OF LOAD BALANCING ============== 56398.6 LDB: ============== END OF LOAD BALANCING =============== 56398.6 LDB: =============== DONE WITH MIGRATION ================ 56398.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56399 LDB: Largest compute 1194 load 0.043263 is 14.4% of average load 0.300135 LDB: Average compute 0.010271 is 3.4% of average load 0.300135 LDB: TIME 56399 LOAD: AVG 0.300135 MAX 0.324625 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56399 LOAD: AVG 0.300135 MAX 0.324625 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56399 LOAD: AVG 0.300135 MAX 0.316202 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56399 LDB: =============== DONE WITH MIGRATION ================ 56399 Info: useSync: 1 useProxySync: 0 PRESSURE: 49128000 354.738 42.8434 -19.489 42.8434 624.499 4.96033 -19.489 4.96033 332.59 GPRESSURE: 49128000 369.858 -48.0794 -6.76878 -143.819 573.58 -18.7701 -25.4839 206.965 369.53 PRESSAVG: 49128000 45.7646 -3.77261 -37.2204 -3.77261 -35.1622 21.5057 -37.2204 21.5057 6.14266 GPRESSAVG: 49128000 47.5925 -3.68626 -35.9135 -5.31884 -35.4243 19.884 -36.2251 21.2391 8.10157 TIMING: 49128000 CPU: 56397.5, 0.00844933/step Wall: 56397.5, 0.00844933/step, 2.04662 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49128000 1858.5683 10231.8260 6828.6365 83.8105 -67809.6172 -592.6244 0.0000 0.0000 22049.6219 -27349.7784 311.6425 -49399.4003 -27170.8869 309.6414 437.2758 437.6560 311586.2367 5.5817 6.7566 PRESSURE: 49128500 -800.085 -56.6261 196.949 -56.6261 -199.738 0.659066 196.949 0.659066 -367.628 GPRESSURE: 49128500 -592.59 -158.022 109.066 259.453 -273.711 -99.7247 161.738 32.2856 -364.806 PRESSAVG: 49128500 33.8045 -59.1164 -16.3136 -59.1164 -16.3515 56.611 -16.3136 56.611 -1.84608 GPRESSAVG: 49128500 36.1657 -58.3989 -16.4071 -56.5848 -15.4242 55.4474 -16.0382 54.2453 -1.3906 TIMING: 49128500 CPU: 56401.7, 0.00841055/step Wall: 56401.7, 0.00841055/step, 2.03605 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49128500 1853.7886 10342.1702 6852.4724 74.5022 -67703.2277 -568.8148 0.0000 0.0000 21956.0441 -27193.0651 310.3199 -49149.1091 -27013.8221 309.9907 -455.8170 -410.3690 310896.9645 5.2023 6.4503 PRESSURE: 49129000 26.6881 -205.555 -516.311 -205.555 -259.645 -326.674 -516.311 -326.674 165.586 GPRESSURE: 49129000 110.1 -163.335 -471.104 -247.563 -211.45 -393.692 -573.241 -222.337 127.864 PRESSAVG: 49129000 105.15 -0.273059 -31.3279 -0.273059 -79.4365 26.6456 -31.3279 26.6456 -25.827 GPRESSAVG: 49129000 105.774 2.31379 -34.3828 -0.270576 -80.2614 25.9947 -30.0463 28.241 -24.3737 TIMING: 49129000 CPU: 56405.9, 0.00845988/step Wall: 56405.9, 0.00845988/step, 2.04682 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49129000 1812.0731 10431.9972 6781.4432 76.4939 -67351.8210 -716.0047 0.0000 0.0000 22033.0016 -26932.8166 311.4076 -48965.8182 -26764.8188 311.1248 -22.4568 8.8381 313128.9176 -0.0378 0.3795 PRESSURE: 49129500 31.3044 547.621 153.031 547.621 57.0016 84.7788 153.031 84.7788 -224 GPRESSURE: 49129500 -58.0738 465.986 119.737 456.875 196.602 -27.1646 59.4924 -63.4629 -147.988 PRESSAVG: 49129500 8.97131 1.99787 4.58349 1.99787 -9.5597 45.6325 4.58349 45.6325 4.13339 GPRESSAVG: 49129500 8.75022 1.35624 7.11237 3.07026 -8.00066 45.5156 4.93606 44.6285 6.1443 TIMING: 49129500 CPU: 56410.1, 0.0083988/step Wall: 56410.1, 0.0083988/step, 2.03088 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49129500 1902.0276 10359.0549 6805.5240 76.9647 -68103.8209 -447.7649 0.0000 0.0000 22026.8455 -27381.1690 311.3206 -49408.0145 -27207.1278 311.4483 -45.2314 -3.1532 310783.1540 1.1817 2.2980 LDB: ============= START OF LOAD BALANCING ============== 56412.1 LDB: ============== END OF LOAD BALANCING =============== 56412.1 LDB: =============== DONE WITH MIGRATION ================ 56412.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56412.4 LDB: Largest compute 89 load 0.040916 is 13.6% of average load 0.299860 LDB: Average compute 0.010246 is 3.4% of average load 0.299860 LDB: TIME 56412.4 LOAD: AVG 0.29986 MAX 0.322998 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56412.5 LOAD: AVG 0.29986 MAX 0.322998 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56412.5 LOAD: AVG 0.29986 MAX 0.316312 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56412.5 LDB: =============== DONE WITH MIGRATION ================ 56412.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49130000 213.055 20.4521 -199.421 20.4521 341.128 -195.799 -199.421 -195.799 447.504 GPRESSURE: 49130000 181.545 -57.2614 -146.142 17.6346 232.784 -148.49 -212.908 -197.861 611.248 PRESSAVG: 49130000 15.3044 43.793 -34.3644 43.793 71.6306 -13.4054 -34.3644 -13.4054 8.72264 GPRESSAVG: 49130000 16.9178 45.4791 -34.9323 44.6411 69.8005 -14.9338 -34.4571 -13.803 9.35486 TIMING: 49130000 CPU: 56414.3, 0.00841843/step Wall: 56414.3, 0.00841843/step, 2.03445 hours remaining, 3881.890625 MB of memory 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 1851.1264 10362.7191 6824.9775 96.8408 -67937.7244 -495.5415 0.0000 0.0000 21806.4564 -27491.1457 308.2056 -49297.6021 -27324.3129 309.3908 333.8954 341.8591 311010.9070 31.8859 32.0244 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49130000 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: 49130500 -90.7624 53.534 -59.0876 53.534 -2.15025 162.583 -59.0876 162.583 46.2029 GPRESSURE: 49130500 -76.2597 -1.41731 17.609 -113.914 61.1775 166.527 89.5805 140.628 31.8021 PRESSAVG: 49130500 16.0306 43.9941 -34.6926 43.9941 7.38514 37.0225 -34.6926 37.0225 -10.9266 GPRESSAVG: 49130500 15.1878 44.5577 -34.1566 42.6069 10.2473 37.5232 -36.5769 37.5074 -11.4826 TIMING: 49130500 CPU: 56418.6, 0.00856969/step Wall: 56418.6, 0.00856969/step, 2.06982 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49130500 1868.6483 10384.8183 6846.6750 93.5410 -67996.4818 -569.0760 0.0000 0.0000 21853.4622 -27518.4130 308.8700 -49371.8752 -27340.0823 310.4653 -15.5699 5.5733 310829.3059 4.1630 4.6508 PRESSURE: 49131000 -188.783 73.0759 -395.483 73.0759 90.9727 -196.257 -395.483 -196.257 -568.957 GPRESSURE: 49131000 -76.2554 163.526 -275.393 -0.284811 -39.1313 -254.955 -438.235 -290.917 -509.026 PRESSAVG: 49131000 -5.06593 47.0642 -35.897 47.0642 -14.5659 -69.5786 -35.897 -69.5786 -1.07178 GPRESSAVG: 49131000 -5.58202 47.4071 -36.8299 44.8654 -14.7879 -68.4018 -35.731 -69.6 0.41195 TIMING: 49131000 CPU: 56422.9, 0.0084872/step Wall: 56422.9, 0.0084872/step, 2.04872 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49131000 1891.2974 10474.9134 6850.6203 86.7712 -68156.3668 -421.6564 0.0000 0.0000 21832.8633 -27441.5578 308.5789 -49274.4211 -27276.9988 309.6780 -222.2559 -208.1377 311087.9255 -6.9012 -6.6527 LDB: ============= START OF LOAD BALANCING ============== 56425.7 LDB: ============== END OF LOAD BALANCING =============== 56425.7 LDB: =============== DONE WITH MIGRATION ================ 56425.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56426 LDB: Largest compute 89 load 0.040987 is 13.7% of average load 0.299749 LDB: Average compute 0.010268 is 3.4% of average load 0.299749 LDB: TIME 56426 LOAD: AVG 0.299749 MAX 0.332852 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56426 LOAD: AVG 0.299749 MAX 0.332852 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56426 LOAD: AVG 0.299749 MAX 0.315671 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56426 LDB: =============== DONE WITH MIGRATION ================ 56426 Info: useSync: 1 useProxySync: 0 PRESSURE: 49131500 251.498 118.371 186.778 118.371 -42.7089 80.2421 186.778 80.2421 -507.808 GPRESSURE: 49131500 308.355 149.434 234.784 114.209 -67.067 46.5525 59.4822 97.1118 -502.577 PRESSAVG: 49131500 -64.7052 44.5175 -43.1556 44.5175 76.0017 -23.8247 -43.1556 -23.8247 11.7392 GPRESSAVG: 49131500 -63.4872 46.101 -44.0689 43.6608 74.2151 -25.4174 -41.2026 -23.4667 12.6175 TIMING: 49131500 CPU: 56427.1, 0.00845475/step Wall: 56427.1, 0.00845475/step, 2.03971 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49131500 1883.3063 10460.4028 6835.4092 89.3075 -68052.1020 -412.6983 0.0000 0.0000 21936.0866 -27260.2877 310.0378 -49196.3744 -27085.7459 311.0501 -99.6730 -87.0964 311821.3129 7.6786 7.7818 PRESSURE: 49132000 -730.082 184.579 -136.075 184.579 -335.205 -0.593011 -136.075 -0.593011 -54.1425 GPRESSURE: 49132000 -564.588 103.488 -181.777 148.464 -335.345 82.5632 86.8262 -222.862 -208.505 PRESSAVG: 49132000 -4.29568 -26.7397 -42.2041 -26.7397 -4.83365 -23.9475 -42.2041 -23.9475 -8.51945 GPRESSAVG: 49132000 -5.2117 -28.6568 -41.654 -27.3307 -5.34573 -23.4659 -41.6549 -24.5434 -7.85016 TIMING: 49132000 CPU: 56431.3, 0.0084278/step Wall: 56431.3, 0.0084278/step, 2.03204 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49132000 1877.2042 10286.0003 6874.5157 80.7324 -67860.8669 -644.3704 0.0000 0.0000 21754.8716 -27631.9131 307.4766 -49386.7847 -27463.6105 309.5825 -373.1431 -369.4793 310109.7835 -5.8829 -6.1359 PRESSURE: 49132500 -146.083 -67.2263 394.586 -67.2263 -241.121 -171.459 394.586 -171.459 -28.9074 GPRESSURE: 49132500 -216.456 -61.1657 554.713 -59.4019 -110.835 -217.461 218.864 -60.7402 -6.55422 PRESSAVG: 49132500 -22.8737 -19.8107 24.852 -19.8107 -28.2021 -27.2593 24.852 -27.2593 8.469 GPRESSAVG: 49132500 -24.1144 -19.9411 24.6048 -20.1484 -27.326 -28.5866 27.3911 -25.8055 6.8993 TIMING: 49132500 CPU: 56435.5, 0.0084471/step Wall: 56435.5, 0.0084471/step, 2.03552 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49132500 1875.7687 10317.3398 6796.7273 68.5807 -67944.4376 -580.7157 0.0000 0.0000 21805.7687 -27660.9680 308.1959 -49466.7367 -27497.5011 308.3250 -138.7039 -111.2820 311239.1160 -14.2023 -14.8470 LDB: ============= START OF LOAD BALANCING ============== 56439.2 LDB: ============== END OF LOAD BALANCING =============== 56439.2 LDB: =============== DONE WITH MIGRATION ================ 56439.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56439.5 LDB: Largest compute 2942 load 0.040740 is 13.6% of average load 0.300498 LDB: Average compute 0.010246 is 3.4% of average load 0.300498 LDB: TIME 56439.5 LOAD: AVG 0.300498 MAX 0.332047 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56439.5 LOAD: AVG 0.300498 MAX 0.332047 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56439.5 LOAD: AVG 0.300498 MAX 0.316152 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56439.5 LDB: =============== DONE WITH MIGRATION ================ 56439.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49133000 -119.936 546.319 -4.6701 546.319 -33.1856 -151.667 -4.6701 -151.667 -395.555 GPRESSURE: 49133000 -132.003 502.943 -19.9283 458.262 -66.2102 -196.691 250.965 -67.6808 -286.375 PRESSAVG: 49133000 -64.046 -54.5299 -67.4311 -54.5299 77.9668 -15.194 -67.4311 -15.194 11.5434 GPRESSAVG: 49133000 -63.7045 -52.0895 -65.105 -54.1211 77.9163 -13.0336 -66.1533 -15.9535 13.331 TIMING: 49133000 CPU: 56439.8, 0.00845873/step Wall: 56439.8, 0.00845873/step, 2.03714 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49133000 1831.4354 10203.3266 6816.1792 78.5774 -67712.9621 -701.8631 0.0000 0.0000 21832.1416 -27653.1650 308.5687 -49485.3067 -27480.2950 308.3639 -182.8920 -161.5294 311835.5387 8.4881 9.1809 PRESSURE: 49133500 339.619 451.493 -253.064 451.493 257.344 -179.622 -253.064 -179.622 73.6989 GPRESSURE: 49133500 255.52 420.206 -183.472 440.459 404.126 -261.431 -1.3258 -131.919 16.5814 PRESSAVG: 49133500 41.3896 -22.178 -19.1659 -22.178 -41.9173 17.21 -19.1659 17.21 31.2816 GPRESSAVG: 49133500 40.7761 -22.0648 -18.8407 -23.0363 -41.3774 15.8944 -18.5513 17.1661 31.615 TIMING: 49133500 CPU: 56444, 0.00842656/step Wall: 56444, 0.00842656/step, 2.02823 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49133500 1832.3198 10327.0547 6798.4733 78.8509 -67873.8136 -544.1912 0.0000 0.0000 21961.5888 -27419.7174 310.3982 -49381.3062 -27253.1886 308.8647 223.5539 225.4091 309370.1869 10.2513 10.3379 PRESSURE: 49134000 506.184 69.6302 -117.029 69.6302 148.427 336.148 -117.029 336.148 590.673 GPRESSURE: 49134000 348.906 144.067 55.4159 -56.7623 196.171 308.641 -53.6948 342.988 756.176 PRESSAVG: 49134000 61.073 -56.3468 -29.6147 -56.3468 -19.2575 3.46962 -29.6147 3.46962 19.6571 GPRESSAVG: 49134000 61.9026 -56.8866 -30.2267 -58.219 -19.2528 4.08042 -29.6081 4.83197 21.4832 TIMING: 49134000 CPU: 56448.2, 0.00842677/step Wall: 56448.2, 0.00842677/step, 2.02711 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49134000 1827.2635 10452.7968 6836.9175 99.4494 -67858.8348 -448.9538 0.0000 0.0000 21942.3919 -27148.9697 310.1269 -49091.3615 -26989.7204 310.8591 415.0946 433.7509 311305.3130 20.4909 21.3777 LDB: ============= START OF LOAD BALANCING ============== 56452.7 LDB: ============== END OF LOAD BALANCING =============== 56452.7 LDB: =============== DONE WITH MIGRATION ================ 56452.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56453 LDB: Largest compute 89 load 0.040421 is 13.4% of average load 0.300745 LDB: Average compute 0.010282 is 3.4% of average load 0.300745 LDB: TIME 56453 LOAD: AVG 0.300745 MAX 0.325904 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56453 LOAD: AVG 0.300745 MAX 0.325904 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56453 LOAD: AVG 0.300745 MAX 0.316988 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56453 LDB: =============== DONE WITH MIGRATION ================ 56453 Info: useSync: 1 useProxySync: 0 PRESSURE: 49134500 19.525 -382.965 -171.817 -382.965 -107.449 -403.244 -171.817 -403.244 -101.108 GPRESSURE: 49134500 51.9434 -398.614 -14.2293 -299.498 -166.614 -439.492 55.6495 -262.898 -65.8203 PRESSAVG: 49134500 32.1498 25.8337 12.473 25.8337 -39.0132 -5.15896 12.473 -5.15896 24.4303 GPRESSAVG: 49134500 31.7721 27.34 11.5567 25.2221 -39.2858 -5.6567 12.8452 -6.33114 23.2228 TIMING: 49134500 CPU: 56452.4, 0.00844277/step Wall: 56452.4, 0.00844277/step, 2.02978 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49134500 1848.2949 10438.5680 6831.2448 81.5697 -67792.4349 -493.7155 0.0000 0.0000 22102.4214 -26984.0516 312.3887 -49086.4730 -26809.5388 311.3652 -63.0108 -60.1635 310595.2642 5.8556 5.2364 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 183.871 293.187 334.137 293.187 38.3325 -187.326 334.137 -187.326 -381.385 GPRESSURE: 49135000 294.568 137.582 313.266 175.224 -48.6251 -284.066 89.1911 -295.823 -363.733 PRESSAVG: 49135000 87.934 -30.1201 -18.7503 -30.1201 -133.183 -44.2653 -18.7503 -44.2653 1.54156 GPRESSAVG: 49135000 92.2287 -30.6549 -19.8883 -31.2355 -134.897 -46.9812 -18.9828 -43.3249 1.74379 TIMING: 49135000 CPU: 56456.6, 0.00845065/step Wall: 56456.6, 0.00845065/step, 2.0305 hours remaining, 3881.890625 MB of memory 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 1882.0940 10400.1474 6793.0994 94.0540 -67772.2149 -575.2462 0.0000 0.0000 21785.1979 -27392.8685 307.9052 -49178.0665 -27229.8284 310.6280 -53.0605 -39.2634 310698.7538 -14.5693 -13.6416 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49135000 PRESSURE: 49135500 -109.608 96.1266 239.181 96.1266 -35.3826 372.848 239.181 372.848 460.845 GPRESSURE: 49135500 -120.462 112.779 101.344 217.378 85.0366 233.725 286.422 226.892 344.506 PRESSAVG: 49135500 90.4724 72.7231 26.1663 72.7231 -66.5968 -34.2344 26.1663 -34.2344 0.689894 GPRESSAVG: 49135500 91.0726 76.0939 27.6648 71.9593 -66.6392 -32.2717 24.182 -33.9009 1.53711 TIMING: 49135500 CPU: 56460.8, 0.00840981/step Wall: 56460.8, 0.00840981/step, 2.01952 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49135500 1851.1525 10326.8197 6787.2072 89.4170 -67791.6333 -603.9676 0.0000 0.0000 21766.9880 -27574.0165 307.6478 -49341.0045 -27408.5923 308.8526 105.2848 103.0268 311314.3686 8.1885 8.6568 LDB: ============= START OF LOAD BALANCING ============== 56466.2 LDB: ============== END OF LOAD BALANCING =============== 56466.2 LDB: =============== DONE WITH MIGRATION ================ 56466.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56466.5 LDB: Largest compute 3191 load 0.040541 is 13.5% of average load 0.300158 LDB: Average compute 0.010278 is 3.4% of average load 0.300158 LDB: TIME 56466.5 LOAD: AVG 0.300158 MAX 0.323292 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56466.5 LOAD: AVG 0.300158 MAX 0.323292 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56466.5 LOAD: AVG 0.300158 MAX 0.316546 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56466.5 LDB: =============== DONE WITH MIGRATION ================ 56466.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49136000 -362.707 19.1749 -89.1581 19.1749 -254.655 179.676 -89.1581 179.676 193.001 GPRESSURE: 49136000 -443.212 86.202 49.4964 169.186 52.208 279.743 -110.237 147.519 91.5636 PRESSAVG: 49136000 50.8191 60.9385 6.43423 60.9385 -37.4197 -38.2534 6.43423 -38.2534 6.04352 GPRESSAVG: 49136000 49.006 61.61 6.85759 59.6251 -37.5365 -37.2409 5.76524 -37.0735 8.03318 TIMING: 49136000 CPU: 56465.1, 0.0084445/step Wall: 56465.1, 0.0084445/step, 2.02668 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49136000 1851.3555 10370.1782 6849.7984 75.3498 -67579.7608 -765.1337 0.0000 0.0000 21900.1107 -27298.1019 309.5293 -49198.2126 -27122.6977 309.6938 -141.4535 -99.8135 311431.3355 6.4810 6.5009 PRESSURE: 49136500 -439.954 -46.0814 -110.526 -46.0814 -1002.08 451.979 -110.526 451.979 -188.069 GPRESSURE: 49136500 -430.428 -104.147 -122.006 -66.292 -966.794 411.524 -86.4791 104.542 -152.982 PRESSAVG: 49136500 44.8624 14.3724 -3.56598 14.3724 -65.8489 -8.70371 -3.56598 -8.70371 28.9978 GPRESSAVG: 49136500 43.3656 13.8404 -1.20221 14.6537 -65.6779 -9.3368 -3.70797 -9.60952 30.1977 TIMING: 49136500 CPU: 56469.3, 0.00842856/step Wall: 56469.3, 0.00842856/step, 2.02168 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49136500 1897.0675 10323.9257 6801.2141 82.7042 -67814.7535 -734.4734 0.0000 0.0000 21957.5854 -27486.7301 310.3417 -49444.3155 -27312.7818 310.2831 -543.3665 -516.7345 310940.9502 2.6704 2.6285 PRESSURE: 49137000 33.3466 95.5307 288.31 95.5307 292.995 172.406 288.31 172.406 138.865 GPRESSURE: 49137000 -34.6611 -15.5495 392.674 150.592 383.504 324.534 250.35 -87.4069 182.836 PRESSAVG: 49137000 19.9094 -35.1062 38.1122 -35.1062 -2.70202 -17.5855 38.1122 -17.5855 34.6669 GPRESSAVG: 49137000 21.187 -33.5096 38.3202 -34.5226 -2.68483 -15.3792 40.2087 -18.6319 33.8671 TIMING: 49137000 CPU: 56473.5, 0.00838139/step Wall: 56473.5, 0.0083814/step, 2.00921 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49137000 1785.5713 10276.4720 6807.3656 82.4344 -68080.9947 -415.9558 0.0000 0.0000 22029.9268 -27515.1805 311.3641 -49545.1073 -27344.9210 309.6155 155.0688 177.2264 310913.5300 17.2914 17.4564 PRESSURE: 49137500 273.773 -418.576 -261.105 -418.576 245.538 -185.106 -261.105 -185.106 268.12 GPRESSURE: 49137500 348.024 -335.557 -190.961 -363.115 169.718 -142.017 -103.218 -219.062 273.985 PRESSAVG: 49137500 36.8215 2.03807 -39.3555 2.03807 -72.0727 -12.7984 -39.3555 -12.7984 -12.8141 GPRESSAVG: 49137500 36.6606 2.56291 -39.6177 5.28678 -72.1643 -12.65 -40.6569 -11.9486 -13.1884 TIMING: 49137500 CPU: 56477.7, 0.00836239/step Wall: 56477.7, 0.00836239/step, 2.00349 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49137500 1875.3966 10276.6865 6825.1706 99.2496 -67931.0727 -595.7540 0.0000 0.0000 21803.1069 -27647.2164 308.1583 -49450.3234 -27479.9859 308.8087 262.4769 263.9090 311165.0891 -16.0218 -16.2307 LDB: ============= START OF LOAD BALANCING ============== 56479.6 LDB: ============== END OF LOAD BALANCING =============== 56479.6 LDB: =============== DONE WITH MIGRATION ================ 56479.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56480 LDB: Largest compute 89 load 0.042426 is 14.2% of average load 0.299685 LDB: Average compute 0.010229 is 3.4% of average load 0.299685 LDB: TIME 56480 LOAD: AVG 0.299685 MAX 0.326332 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56480 LOAD: AVG 0.299685 MAX 0.326332 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56480 LOAD: AVG 0.299685 MAX 0.315553 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56480 LDB: =============== DONE WITH MIGRATION ================ 56480 Info: useSync: 1 useProxySync: 0 PRESSURE: 49138000 427.043 -157.036 -189.946 -157.036 103.934 120.707 -189.946 120.707 -34.4251 GPRESSURE: 49138000 412.621 -27.1054 -294.567 -143.907 73.8695 138.046 -149.916 80.426 104.91 PRESSAVG: 49138000 25.2508 25.7219 13.6428 25.7219 -32.432 -65.8992 13.6428 -65.8992 -12.583 GPRESSAVG: 49138000 24.1995 25.5572 14.7951 22.594 -31.0652 -66.9118 12.8094 -63.599 -12.7438 TIMING: 49138000 CPU: 56481.9, 0.0084172/step Wall: 56481.9, 0.0084172/step, 2.01545 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49138000 1874.9640 10354.3626 6828.5022 85.2615 -67976.4630 -515.4308 0.0000 0.0000 21832.1294 -27516.6742 308.5685 -49348.8036 -27351.4311 309.0073 165.5171 197.1334 311800.1099 -6.5881 -6.5365 PRESSURE: 49138500 -691.789 189.882 -92.0267 189.882 -193.242 138.745 -92.0267 138.745 -70.5916 GPRESSURE: 49138500 -594.419 72.9156 38.2328 150.301 -181.827 132.556 170.904 -97.6835 -82.9536 PRESSAVG: 49138500 5.15498 -14.4731 -44.1118 -14.4731 -16.8494 -78.5161 -44.1118 -78.5161 10.3296 GPRESSAVG: 49138500 6.50299 -15.7221 -45.5581 -13.3285 -17.2384 -80.5884 -40.1951 -79.256 9.52289 TIMING: 49138500 CPU: 56486.1, 0.00837796/step Wall: 56486.1, 0.00837796/step, 2.00489 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49138500 1853.6217 10354.6584 6809.7329 76.0880 -67810.0280 -635.5747 0.0000 0.0000 22010.3948 -27341.1070 311.0881 -49351.5018 -27167.5130 309.3645 -318.5407 -286.3997 312005.1202 -0.4549 -0.4042 PRESSURE: 49139000 -79.7391 60.2971 -158.988 60.2971 4.59571 -283.01 -158.988 -283.01 51.8821 GPRESSURE: 49139000 -85.4761 55.2989 -254.89 -32.9849 -42.8907 -291.754 -120.387 -218.941 143.839 PRESSAVG: 49139000 46.4611 42.9972 -64.3794 42.9972 8.52473 -12.5196 -64.3794 -12.5196 -12.3658 GPRESSAVG: 49139000 42.6192 42.106 -63.4985 43.016 8.75401 -12.6445 -64.4711 -14.0197 -11.4296 TIMING: 49139000 CPU: 56490.3, 0.00840644/step Wall: 56490.3, 0.00840644/step, 2.01054 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49139000 1844.5812 10324.2345 6775.4773 82.1810 -67859.2379 -514.5493 0.0000 0.0000 21824.7509 -27522.5623 308.4642 -49347.3132 -27357.4551 309.6190 -7.7538 5.1574 311128.6650 14.2067 13.3145 LDB: ============= START OF LOAD BALANCING ============== 56493.1 LDB: ============== END OF LOAD BALANCING =============== 56493.1 LDB: =============== DONE WITH MIGRATION ================ 56493.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56493.4 LDB: Largest compute 2942 load 0.042789 is 14.3% of average load 0.299957 LDB: Average compute 0.010255 is 3.4% of average load 0.299957 LDB: TIME 56493.4 LOAD: AVG 0.299957 MAX 0.323737 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56493.4 LOAD: AVG 0.299957 MAX 0.323737 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56493.4 LOAD: AVG 0.299957 MAX 0.316343 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56493.4 LDB: =============== DONE WITH MIGRATION ================ 56493.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49139500 255.557 -165.11 -152.407 -165.11 650.115 448.17 -152.407 448.17 687.642 GPRESSURE: 49139500 189.176 32.9129 -242.6 -226.082 590.431 307.734 -70.2015 206.067 841.865 PRESSAVG: 49139500 -46.1006 20.7049 -2.17412 20.7049 49.1481 -25.713 -2.17412 -25.713 25.8741 GPRESSAVG: 49139500 -45.9353 23.3805 0.113198 19.5992 46.1167 -25.6692 -5.38801 -21.8467 26.5703 TIMING: 49139500 CPU: 56494.5, 0.00842184/step Wall: 56494.5, 0.00842184/step, 2.01305 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49139500 1914.1870 10334.2805 6804.5239 81.5973 -67999.8486 -377.1294 0.0000 0.0000 21966.6371 -27275.7522 310.4696 -49242.3893 -27108.8175 309.8463 531.1048 540.4905 311225.5318 9.6406 8.9172 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 377.041 -88.9739 24.9776 -88.9739 -47.9375 92.1746 24.9776 92.1746 -361.191 GPRESSURE: 49140000 322.643 -174.225 2.87132 120.842 53.4238 122.195 -129.639 106.028 -403.824 PRESSAVG: 49140000 -26.4623 -11.5023 -90.7769 -11.5023 12.2572 -33.7295 -90.7769 -33.7295 29.5611 GPRESSAVG: 49140000 -26.1198 -11.2825 -91.2741 -8.24126 12.6487 -33.2534 -88.9941 -36.5513 30.2601 TIMING: 49140000 CPU: 56498.7, 0.00844429/step Wall: 56498.7, 0.00844429/step, 2.01725 hours remaining, 3881.890625 MB of memory 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 1838.9022 10318.7933 6830.5691 72.6403 -67891.9996 -648.3121 0.0000 0.0000 22145.9944 -27333.4125 313.0046 -49479.4068 -27148.2786 309.9147 -10.6957 -9.2526 310160.9572 5.1187 5.5963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49140000 PRESSURE: 49140500 74.6551 -57.3221 139.829 -57.3221 -229.253 104.035 139.829 104.035 679.928 GPRESSURE: 49140500 -27.8636 23.9166 184.806 -36.0289 -91.9367 173.82 260.112 134.868 665.292 PRESSAVG: 49140500 36.9435 -25.346 1.56562 -25.346 -18.3159 -30.1651 1.56562 -30.1651 24.7367 GPRESSAVG: 49140500 37.0774 -26.3497 0.756993 -27.0487 -18.9428 -29.6073 -0.834386 -29.7027 24.0739 TIMING: 49140500 CPU: 56502.9, 0.00843031/step Wall: 56502.9, 0.00843031/step, 2.01274 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49140500 1850.5109 10236.6957 6814.4707 80.7761 -67868.3003 -641.9587 0.0000 0.0000 22016.1768 -27511.6287 311.1698 -49527.8056 -27333.3298 309.3157 175.1100 181.8306 312092.5568 14.4548 14.0695 LDB: ============= START OF LOAD BALANCING ============== 56506.6 LDB: ============== END OF LOAD BALANCING =============== 56506.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 56506.6 LDB: ============= START OF LOAD BALANCING ============== 56506.9 LDB: Largest compute 2942 load 0.041942 is 13.9% of average load 0.300990 LDB: Average compute 0.010313 is 3.4% of average load 0.300990 LDB: TIME 56506.9 LOAD: AVG 0.30099 MAX 0.334689 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56506.9 LOAD: AVG 0.30099 MAX 0.334689 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56506.9 LOAD: AVG 0.30099 MAX 0.317356 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56506.9 LDB: =============== DONE WITH MIGRATION ================ 56506.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49141000 64.7708 -220.275 321.289 -220.275 75.4867 332.872 321.289 332.872 442.614 GPRESSURE: 49141000 51.0622 -154.373 422.346 -354.554 50.7098 255.699 194.569 205.615 506.844 PRESSAVG: 49141000 -94.4141 -64.1882 8.83244 -64.1882 74.8651 -2.44966 8.83244 -2.44966 4.91104 GPRESSAVG: 49141000 -94.6134 -60.8384 7.81324 -66.6131 74.659 -1.83735 10.1915 -0.55085 4.34608 TIMING: 49141000 CPU: 56507.1, 0.00847766/step Wall: 56507.1, 0.00847766/step, 2.02286 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49141000 1915.3659 10361.0197 6820.9009 79.3791 -67920.5394 -539.0154 0.0000 0.0000 21879.2756 -27403.6136 309.2349 -49282.8892 -27236.6172 309.7090 194.2903 202.8719 310788.6934 -4.8793 -5.2028 PRESSURE: 49141500 691.613 -477.616 -239.633 -477.616 815.963 -38.5373 -239.633 -38.5373 558.518 GPRESSURE: 49141500 711.117 -379.863 -285.15 -236.861 783.666 -210.533 15.0723 43.5544 621.944 PRESSAVG: 49141500 19.5552 9.60871 52.4082 9.60871 10.0248 30.9112 52.4082 30.9112 11.7192 GPRESSAVG: 49141500 19.141 8.97229 49.4447 11.1995 8.61666 32.4858 49.5144 29.2786 12.153 TIMING: 49141500 CPU: 56511.4, 0.00847919/step Wall: 56511.4, 0.00847919/step, 2.02205 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49141500 1859.0277 10407.1673 6850.6291 85.3479 -67885.7195 -561.9770 0.0000 0.0000 21873.1015 -27372.4230 309.1476 -49245.5245 -27203.3062 310.2983 688.6982 705.5756 310511.6088 13.7664 13.3036 PRESSURE: 49142000 3.36068 -180.878 44.2452 -180.878 -285.847 386.936 44.2452 386.936 -3.72776 GPRESSURE: 49142000 -31.7765 -48.6193 88.8652 8.68402 -220.311 435.396 -39.9266 354.69 -33.2456 PRESSAVG: 49142000 -43.0932 -24.5961 9.21667 -24.5961 1.53031 33.9959 9.21667 33.9959 -4.01518 GPRESSAVG: 49142000 -42.9072 -24.3523 7.91236 -24.462 2.16652 31.3136 8.51221 33.3623 -4.2631 TIMING: 49142000 CPU: 56515.6, 0.00848781/step Wall: 56515.6, 0.0084878/step, 2.02293 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49142000 1840.9740 10424.2419 6841.4724 81.5479 -67892.2701 -629.8084 0.0000 0.0000 22003.3684 -27330.4738 310.9887 -49333.8422 -27162.2144 310.1106 -95.4049 -95.1109 310727.5272 -15.1927 -15.0013 LDB: ============= START OF LOAD BALANCING ============== 56520.1 LDB: ============== END OF LOAD BALANCING =============== 56520.1 LDB: =============== DONE WITH MIGRATION ================ 56520.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56520.5 LDB: Largest compute 3237 load 0.042283 is 14.1% of average load 0.300185 LDB: Average compute 0.010293 is 3.4% of average load 0.300185 LDB: TIME 56520.5 LOAD: AVG 0.300185 MAX 0.323642 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56520.5 LOAD: AVG 0.300185 MAX 0.323642 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56520.5 LOAD: AVG 0.300185 MAX 0.316417 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56520.5 LDB: =============== DONE WITH MIGRATION ================ 56520.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49142500 -519.834 -85.8368 -255.178 -85.8368 254.917 141.99 -255.178 141.99 393.336 GPRESSURE: 49142500 -334.822 55.6131 -194.909 -330.964 191.277 185.099 -185.57 95.9687 347.391 PRESSAVG: 49142500 -33.0656 -59.3889 18.9805 -59.3889 62.5401 -17.5598 18.9805 -17.5598 -10.4682 GPRESSAVG: 49142500 -31.1791 -59.7123 19.6742 -60.8591 62.6634 -18.7472 16.8572 -18.0113 -9.94571 TIMING: 49142500 CPU: 56519.9, 0.00845694/step Wall: 56519.9, 0.00845694/step, 2.0144 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49142500 1918.7760 10383.5845 6845.9645 72.1978 -67958.4623 -614.2435 0.0000 0.0000 21796.2108 -27555.9721 308.0608 -49352.1829 -27387.6329 310.1205 42.8062 67.9486 310934.6142 6.3354 7.1795 PRESSURE: 49143000 -24.4957 -139.402 -332.686 -139.402 73.8067 -153.551 -332.686 -153.551 -387.963 GPRESSURE: 49143000 -36.8684 2.54476 -313.42 -101.963 97.7522 -117.898 -255.817 -274.972 -397.688 PRESSAVG: 49143000 39.5859 18.2446 -59.352 18.2446 24.7188 -7.56588 -59.352 -7.56588 -8.13399 GPRESSAVG: 49143000 39.3115 15.6204 -59.6183 19.7301 23.4072 -7.30684 -60.207 -7.01871 -7.49572 TIMING: 49143000 CPU: 56524.1, 0.00844908/step Wall: 56524.1, 0.00844908/step, 2.01135 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49143000 1886.1238 10323.1872 6886.7142 89.5024 -67832.6621 -569.2987 0.0000 0.0000 21850.0977 -27366.3357 308.8225 -49216.4334 -27199.0731 309.2423 -112.8841 -112.2680 309901.4283 18.7236 18.4077 PRESSURE: 49143500 -227.198 336.73 441.466 336.73 -143.926 60.1077 441.466 60.1077 80.0079 GPRESSURE: 49143500 -297.635 273.316 515.478 348.157 39.4 309.043 360.698 -50.2996 18.5945 PRESSAVG: 49143500 -40.9898 -63.541 -31.74 -63.541 -26.0224 93.2766 -31.74 93.2766 -40.5096 GPRESSAVG: 49143500 -40.7686 -62.3156 -28.5102 -63.0833 -27.5129 93.8053 -28.365 93.7112 -39.5801 TIMING: 49143500 CPU: 56528.3, 0.00844663/step Wall: 56528.3, 0.00844663/step, 2.00959 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49143500 1939.4607 10365.4570 6806.6435 71.4363 -68057.7046 -351.4366 0.0000 0.0000 22180.4303 -27045.7135 313.4913 -49226.1437 -26871.7403 311.8266 -97.0387 -79.8802 311156.1735 -35.8406 -35.9539 LDB: ============= START OF LOAD BALANCING ============== 56533.7 LDB: ============== END OF LOAD BALANCING =============== 56533.7 LDB: =============== DONE WITH MIGRATION ================ 56533.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56534 LDB: Largest compute 3088 load 0.041655 is 13.9% of average load 0.300211 LDB: Average compute 0.010255 is 3.4% of average load 0.300211 LDB: TIME 56534 LOAD: AVG 0.300211 MAX 0.32335 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56534 LOAD: AVG 0.300211 MAX 0.32335 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56534 LOAD: AVG 0.300211 MAX 0.315939 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56534 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 56534 PRESSURE: 49144000 258.257 185.424 281.118 185.424 522.407 -464.704 281.118 -464.704 592.026 GPRESSURE: 49144000 220.981 226.674 266.972 191.832 741.57 -451.745 120.93 -372.682 441.646 PRESSAVG: 49144000 -4.98553 -30.881 11.7045 -30.881 15.0277 -33.0818 11.7045 -33.0818 -10.6609 GPRESSAVG: 49144000 -6.51105 -31.8344 10.5076 -29.8893 13.1286 -33.1349 12.0734 -32.4611 -9.95838 TIMING: 49144000 CPU: 56532.6, 0.00849261/step Wall: 56532.6, 0.00849261/step, 2.01935 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49144000 1825.8205 10361.0285 6809.8959 86.3300 -68105.5380 -299.7023 0.0000 0.0000 22170.3293 -27151.8360 313.3485 -49322.1654 -26966.5002 312.0475 457.5633 468.0658 310806.4397 -0.2063 -1.1136 PRESSURE: 49144500 -163.818 -146.673 93.4919 -146.673 528.884 402.162 93.4919 402.162 763.446 GPRESSURE: 49144500 -131.118 -79.8658 268.695 91.299 541.235 631.861 130.991 350.737 720.355 PRESSAVG: 49144500 -12.6479 -8.50672 23.2528 -8.50672 14.0928 6.83839 23.2528 6.83839 25.2998 GPRESSAVG: 49144500 -12.2725 -7.31179 23.8565 -8.87096 12.9384 8.8236 23.722 6.65627 25.2353 TIMING: 49144500 CPU: 56536.8, 0.00843192/step Wall: 56536.8, 0.00843192/step, 2.00375 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49144500 1854.0972 10371.8413 6843.8580 76.7428 -68380.1121 -261.3644 0.0000 0.0000 21934.0657 -27560.8715 310.0092 -49494.9373 -27383.9869 310.2634 376.1707 376.8244 311460.6748 8.9149 8.6337 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 -839.952 -190.936 130.003 -190.936 -933.611 -79.6261 130.003 -79.6261 -224.886 GPRESSURE: 49145000 -645.328 -211.077 -3.42549 -105.704 -972.263 -121.112 133.356 18.3389 -339.151 PRESSAVG: 49145000 -70.5828 -30.7331 1.52505 -30.7331 26.4823 1.4246 1.52505 1.4246 -12.1509 GPRESSAVG: 49145000 -70.3859 -28.3564 1.25811 -29.8579 26.942 1.90209 2.15175 3.35954 -11.9416 TIMING: 49145000 CPU: 56541, 0.00845805/step Wall: 56541, 0.00845806/step, 2.00879 hours remaining, 3881.890625 MB of memory 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 1915.1899 10330.8087 6839.3943 89.3696 -67837.8847 -628.6096 0.0000 0.0000 21895.6917 -27396.0400 309.4669 -49291.7317 -27218.1188 309.7608 -666.1496 -652.2474 313423.6227 -18.7505 -18.4618 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49145000 PRESSURE: 49145500 750.292 225.394 -123.594 225.394 222.844 -236.533 -123.594 -236.533 92.4436 GPRESSURE: 49145500 772.188 172.802 -69.5608 -45.7571 193.571 -206.615 72.6521 -245.352 93.9288 PRESSAVG: 49145500 -28.3544 -7.23384 23.4949 -7.23384 20.6387 -66.4528 23.4949 -66.4528 -10.8071 GPRESSAVG: 49145500 -29.4532 -7.13041 23.3927 -7.46397 21.0531 -65.9597 25.1233 -66.5766 -10.1433 TIMING: 49145500 CPU: 56545.2, 0.00840659/step Wall: 56545.2, 0.00840659/step, 1.9954 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49145500 1841.2108 10216.4565 6791.9653 77.5294 -68103.4881 -462.9569 0.0000 0.0000 22035.1015 -27604.1816 311.4372 -49639.2831 -27419.0207 309.5639 355.1931 353.2291 312287.1844 -6.1742 -6.1811 LDB: ============= START OF LOAD BALANCING ============== 56547.2 LDB: ============== END OF LOAD BALANCING =============== 56547.2 LDB: =============== DONE WITH MIGRATION ================ 56547.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56547.5 LDB: Largest compute 1480 load 0.040015 is 13.3% of average load 0.299868 LDB: Average compute 0.010206 is 3.4% of average load 0.299868 LDB: TIME 56547.5 LOAD: AVG 0.299868 MAX 0.331683 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56547.5 LOAD: AVG 0.299868 MAX 0.331683 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56547.5 LOAD: AVG 0.299868 MAX 0.315804 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56547.5 LDB: =============== DONE WITH MIGRATION ================ 56547.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49146000 1005.02 587.939 59.6957 587.939 -51.3468 -47.8533 59.6957 -47.8533 -197.082 GPRESSURE: 49146000 860.517 582.825 -73.9384 457.172 33.7603 -50.6864 71.7449 103.979 -53.3261 PRESSAVG: 49146000 24.8922 -9.8663 -14.0174 -9.8663 -17.4048 -2.35621 -14.0174 -2.35621 -16.5299 GPRESSAVG: 49146000 23.6869 -9.72406 -13.8418 -9.39981 -17.8578 0.155881 -14.44 -0.212843 -18.1815 TIMING: 49146000 CPU: 56549.4, 0.00843366/step Wall: 56549.4, 0.00843366/step, 2.00065 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49146000 1901.6524 10340.9377 6924.0099 82.2466 -68189.7967 -510.7954 0.0000 0.0000 22037.4002 -27414.3453 311.4697 -49451.7455 -27244.2560 309.3445 252.1981 280.3171 310285.8319 -3.0142 -4.1174 PRESSURE: 49146500 -1121.71 166.724 158.009 166.724 -452.937 405.043 158.009 405.043 -56.1579 GPRESSURE: 49146500 -1101.75 235.024 -12.014 66.6356 -316.938 231.779 -107.396 432.091 -191.207 PRESSAVG: 49146500 28.0105 90.4779 19.3483 90.4779 -68.6615 52.0313 19.3483 52.0313 -34.6785 GPRESSAVG: 49146500 28.1646 91.8721 20.0543 87.5385 -70.1387 51.1293 20.5516 54.036 -34.5816 TIMING: 49146500 CPU: 56553.6, 0.00842594/step Wall: 56553.6, 0.00842594/step, 1.99765 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49146500 1875.8193 10309.9807 6846.2680 87.2880 -67680.3284 -702.8865 0.0000 0.0000 21837.9028 -27425.9561 308.6501 -49263.8589 -27241.5751 309.7807 -543.6020 -536.6307 311280.7120 -25.1098 -25.5186 PRESSURE: 49147000 -7.2307 321.217 345.808 321.217 22.1729 393.281 345.808 393.281 214.048 GPRESSURE: 49147000 -42.9508 432.434 217.831 382.614 130.515 212.373 302.415 358.587 218.266 PRESSAVG: 49147000 57.7911 -11.7141 -38.0449 -11.7141 -35.5815 -29.5344 -38.0449 -29.5344 13.6736 GPRESSAVG: 49147000 59.0909 -11.9223 -37.9839 -12.8403 -35.5612 -31.8578 -36.7396 -30.7152 13.0304 TIMING: 49147000 CPU: 56557.9, 0.00849307/step Wall: 56557.9, 0.00849307/step, 2.01239 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49147000 1863.3611 10319.6206 6821.2198 71.6223 -67792.3322 -751.6413 0.0000 0.0000 22177.8076 -27290.3421 313.4542 -49468.1497 -27111.9317 310.7293 76.3301 101.9433 310936.8603 11.9610 12.1867 LDB: ============= START OF LOAD BALANCING ============== 56560.7 LDB: ============== END OF LOAD BALANCING =============== 56560.7 LDB: =============== DONE WITH MIGRATION ================ 56560.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56561.1 LDB: Largest compute 1136 load 0.041020 is 13.7% of average load 0.299488 LDB: Average compute 0.010238 is 3.4% of average load 0.299488 LDB: TIME 56561.1 LOAD: AVG 0.299488 MAX 0.329889 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56561.1 LOAD: AVG 0.299488 MAX 0.329889 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56561.1 LOAD: AVG 0.299488 MAX 0.31596 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56561.1 LDB: =============== DONE WITH MIGRATION ================ 56561.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49147500 -85.1387 184.158 4.25792 184.158 -739.892 154.855 4.25792 154.855 247.862 GPRESSURE: 49147500 -158.719 97.8411 -49.1695 50.2141 -647.144 157.933 0.990548 125.164 329.933 PRESSAVG: 49147500 9.02735 17.6753 -24.5713 17.6753 5.22125 39.8055 -24.5713 39.8055 -6.57541 GPRESSAVG: 49147500 8.13466 16.2618 -26.8104 16.3878 5.85715 42.1171 -27.2587 36.214 -6.49978 TIMING: 49147500 CPU: 56562.1, 0.00849435/step Wall: 56562.1, 0.00849435/step, 2.01151 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49147500 1858.5429 10327.8721 6845.4773 82.3063 -67810.3520 -546.1969 0.0000 0.0000 21931.0638 -27311.2865 309.9668 -49242.3503 -27143.5036 310.9371 -192.3893 -158.6433 311426.5090 2.5577 2.4973 PRESSURE: 49148000 -498.435 -164.347 -518.452 -164.347 41.7969 -34.8702 -518.452 -34.8702 521.467 GPRESSURE: 49148000 -330.811 -71.2192 -449.697 -183.577 124.712 -50.5791 -408.017 -153.232 301.89 PRESSAVG: 49148000 39.2408 49.0516 -16.1845 49.0516 19.579 -38.5918 -16.1845 -38.5918 6.69385 GPRESSAVG: 49148000 42.3082 49.8318 -16.915 50.9091 18.1164 -39.2167 -13.927 -37.159 6.61643 TIMING: 49148000 CPU: 56566.4, 0.00845771/step Wall: 56566.4, 0.00845771/step, 2.00166 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49148000 1836.9511 10252.9881 6886.2620 80.9958 -67835.0746 -619.6020 0.0000 0.0000 21896.5604 -27500.9192 309.4792 -49397.4797 -27327.9187 309.3178 21.6096 31.9305 310859.4175 21.8379 22.3470 PRESSURE: 49148500 -594.106 -304.948 -193.655 -304.948 -122.814 14.3001 -193.655 14.3001 -108.524 GPRESSURE: 49148500 -390.305 -225.93 -191.902 -98.5319 -170.797 89.0359 -266.951 -122.458 -119.784 PRESSAVG: 49148500 -0.163122 11.0773 -8.42175 11.0773 -19.0678 6.36653 -8.42175 6.36653 23.4899 GPRESSAVG: 49148500 -0.256777 10.9777 -8.42796 9.52409 -16.7435 6.82 -8.58329 7.2847 25.2368 TIMING: 49148500 CPU: 56570.6, 0.00841366/step Wall: 56570.6, 0.00841365/step, 1.99006 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49148500 1872.3827 10326.2961 6880.4566 85.0025 -67845.6418 -668.7459 0.0000 0.0000 22063.6240 -27286.6257 311.8404 -49350.2497 -27110.6043 310.4495 -275.1481 -226.9624 313675.3701 1.4197 2.7455 LDB: ============= START OF LOAD BALANCING ============== 56574.2 LDB: ============== END OF LOAD BALANCING =============== 56574.2 LDB: =============== DONE WITH MIGRATION ================ 56574.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56574.5 LDB: Largest compute 2942 load 0.039700 is 13.3% of average load 0.299141 LDB: Average compute 0.010228 is 3.4% of average load 0.299141 LDB: TIME 56574.5 LOAD: AVG 0.299141 MAX 0.318351 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56574.5 LOAD: AVG 0.299141 MAX 0.318351 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56574.5 LOAD: AVG 0.299141 MAX 0.315401 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56574.5 LDB: =============== DONE WITH MIGRATION ================ 56574.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49149000 393.945 -14.6671 -208.601 -14.6671 696.933 -79.985 -208.601 -79.985 370.559 GPRESSURE: 49149000 336.288 17.459 -215.312 -49.0559 802.433 -123.751 -264.363 -17.8967 365.942 PRESSAVG: 49149000 7.64162 2.09187 -5.01961 2.09187 24.3865 3.04533 -5.01961 3.04533 13.892 GPRESSAVG: 49149000 8.24154 1.58416 -6.80772 3.97975 24.8234 4.97828 -1.53157 1.79955 14.9393 TIMING: 49149000 CPU: 56574.8, 0.00842593/step Wall: 56574.8, 0.00842593/step, 1.9918 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49149000 1844.1843 10465.9347 6865.0301 88.7128 -67860.2543 -455.0424 0.0000 0.0000 22122.2007 -26929.2342 312.6683 -49051.4349 -26750.7960 311.1651 487.1457 501.5542 311955.5211 15.3067 16.0014 PRESSURE: 49149500 -3.91438 295.572 103.628 295.572 49.6063 25.7753 103.628 25.7753 252.199 GPRESSURE: 49149500 47.8468 201.574 304.996 164.46 73.3784 142.449 -6.59271 -65.8625 211.427 PRESSAVG: 49149500 -38.6722 22.7078 -91.0535 22.7078 -9.93751 -10.1788 -91.0535 -10.1788 33.9622 GPRESSAVG: 49149500 -40.6812 23.4628 -89.3042 23.7631 -9.19644 -8.72924 -94.2338 -10.562 34.4282 TIMING: 49149500 CPU: 56579, 0.00840983/step Wall: 56579, 0.00840984/step, 1.98682 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49149500 1866.3006 10321.8065 6895.7006 74.4833 -67690.8680 -499.6401 0.0000 0.0000 21933.8552 -27098.3618 310.0063 -49032.2170 -26933.3519 311.4932 99.2971 110.8842 312994.9359 -4.8825 -5.1498 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 -239.673 203.66 -328.573 203.66 -95.7944 -24.8281 -328.573 -24.8281 317.285 GPRESSURE: 49150000 -51.6978 108.553 -474.443 290.685 12.112 -19.3473 -61.8272 -72.9594 186.599 PRESSAVG: 49150000 18.0817 -9.89534 16.5897 -9.89534 13.8421 83.77 16.5897 83.77 30.1259 GPRESSAVG: 49150000 19.1548 -8.52762 15.9986 -11.3117 14.1842 82.7103 19.0101 81.7854 29.2349 TIMING: 49150000 CPU: 56583.2, 0.00844912/step Wall: 56583.2, 0.00844912/step, 1.99493 hours remaining, 3881.890625 MB of memory 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 1862.8400 10357.9961 6865.5096 84.6980 -67829.4967 -521.9210 0.0000 0.0000 22042.2394 -27138.1346 311.5381 -49180.3740 -26961.7629 310.4829 -6.0606 49.0045 311358.0324 20.6832 20.8580 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49150000 LDB: ============= START OF LOAD BALANCING ============== 56587.7 LDB: ============== END OF LOAD BALANCING =============== 56587.7 LDB: =============== DONE WITH MIGRATION ================ 56587.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56588 LDB: Largest compute 140 load 0.041963 is 14.0% of average load 0.299857 LDB: Average compute 0.010248 is 3.4% of average load 0.299857 LDB: TIME 56588 LOAD: AVG 0.299857 MAX 0.328288 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56588 LOAD: AVG 0.299857 MAX 0.328288 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56588 LOAD: AVG 0.299857 MAX 0.316336 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56588.1 LDB: =============== DONE WITH MIGRATION ================ 56588.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49150500 -319.399 202.565 132.834 202.565 411.496 -84.4626 132.834 -84.4626 301.026 GPRESSURE: 49150500 -413.671 256.874 50.7393 191.921 515.7 -185.775 -153.688 -149.382 380.051 PRESSAVG: 49150500 -17.5895 44.2631 -53.8405 44.2631 -8.36509 12.6879 -53.8405 12.6879 28.5794 GPRESSAVG: 49150500 -17.5107 44.7552 -53.4462 41.853 -8.52001 12.4888 -54.8599 13.0794 30.0293 TIMING: 49150500 CPU: 56587.4, 0.00845335/step Wall: 56587.4, 0.00845335/step, 1.99476 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49150500 1877.9230 10357.9153 6830.9465 82.7688 -68036.5491 -482.2573 0.0000 0.0000 21787.1719 -27582.0809 307.9331 -49369.2528 -27411.8794 309.7041 131.0412 160.6935 312136.5933 0.8749 1.3329 PRESSURE: 49151000 361.764 290.793 -147.023 290.793 -281.877 -30.2664 -147.023 -30.2664 470.83 GPRESSURE: 49151000 327.046 182.51 -210.301 265.602 -262.875 -70.8528 -21.0359 106.756 519.422 PRESSAVG: 49151000 -19.5709 22.0718 -46.5591 22.0718 25.2401 -42.2875 -46.5591 -42.2875 30.9121 GPRESSAVG: 49151000 -20.9814 18.1074 -47.5409 23.0725 26.9968 -42.4579 -46.0103 -42.7137 29.8834 TIMING: 49151000 CPU: 56591.6, 0.00842436/step Wall: 56591.6, 0.00842436/step, 1.98674 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49151000 1896.0672 10419.5758 6828.0631 80.2309 -67902.4712 -524.5818 0.0000 0.0000 21806.1537 -27396.9622 308.2014 -49203.1159 -27227.0720 308.9224 183.5725 194.5310 310590.8276 12.1938 11.9663 PRESSURE: 49151500 400.346 -183.76 290.19 -183.76 111.636 -24.371 290.19 -24.371 349.998 GPRESSURE: 49151500 371.62 -135.204 129.952 -280.94 213.894 32.6341 330.836 -30.8147 273.219 PRESSAVG: 49151500 8.28082 0.905592 -71.888 0.905592 41.1102 -125.149 -71.888 -125.149 22.7835 GPRESSAVG: 49151500 7.72884 1.1739 -73.5659 0.80005 41.1212 -124.061 -71.6414 -125.836 22.1014 TIMING: 49151500 CPU: 56595.8, 0.008417/step Wall: 56595.8, 0.008417/step, 1.98384 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49151500 1984.5255 10370.5022 6802.0372 94.8931 -68126.0149 -330.4666 0.0000 0.0000 21778.9599 -27425.5635 307.8170 -49204.5235 -27264.7610 309.9046 287.3266 286.2443 311657.1911 24.0582 23.6505 LDB: ============= START OF LOAD BALANCING ============== 56601.2 LDB: ============== END OF LOAD BALANCING =============== 56601.2 LDB: =============== DONE WITH MIGRATION ================ 56601.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56601.5 LDB: Largest compute 2862 load 0.041266 is 13.7% of average load 0.301070 LDB: Average compute 0.010258 is 3.4% of average load 0.301070 LDB: TIME 56601.5 LOAD: AVG 0.30107 MAX 0.330176 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56601.5 LOAD: AVG 0.30107 MAX 0.330176 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56601.5 LOAD: AVG 0.30107 MAX 0.317537 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56601.5 LDB: =============== DONE WITH MIGRATION ================ 56601.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49152000 -280.905 -70.3455 -336.773 -70.3455 -238.484 43.774 -336.773 43.774 35.92 GPRESSURE: 49152000 -314.037 156.376 -126.643 -309.835 -212.339 -23.712 -315.978 -42.9801 85.52 PRESSAVG: 49152000 75.0078 -49.4979 -53.0555 -49.4979 -81.7965 -79.2319 -53.0555 -79.2319 -35.0085 GPRESSAVG: 49152000 75.8859 -51.7629 -51.876 -50.2326 -81.488 -78.8483 -54.1869 -77.1433 -34.5497 TIMING: 49152000 CPU: 56600.1, 0.00841805/step Wall: 56600.1, 0.00841805/step, 1.98292 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49152000 1849.9629 10344.9174 6759.4924 81.9302 -67826.2397 -441.2460 0.0000 0.0000 22034.2166 -27196.9662 311.4247 -49231.1828 -27018.9272 310.3682 -161.1563 -146.9521 311707.6138 -13.9324 -13.3840 PRESSURE: 49152500 878.037 -66.0742 489.047 -66.0742 63.6489 174.197 489.047 174.197 69.7014 GPRESSURE: 49152500 842.353 6.02349 549.745 28.3374 180.158 108.672 444.978 85.0304 26.1237 PRESSAVG: 49152500 95.7409 -58.4539 -10.7445 -58.4539 -18.4336 -8.07418 -10.7445 -8.07418 -0.200747 GPRESSAVG: 49152500 97.7733 -58.2505 -10.6124 -59.4855 -19.8222 -8.15719 -10.4571 -7.82661 1.02993 TIMING: 49152500 CPU: 56604.3, 0.00840301/step Wall: 56604.3, 0.00840301/step, 1.97821 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49152500 1895.1429 10425.1137 6864.3673 90.7667 -67892.2139 -540.1528 0.0000 0.0000 22212.5452 -26944.4309 313.9452 -49156.9761 -26772.6723 312.2163 337.1292 349.5452 310955.4663 25.7022 26.3270 PRESSURE: 49153000 432.779 -100.032 -239.303 -100.032 153.824 -143.054 -239.303 -143.054 -9.99434 GPRESSURE: 49153000 320.278 -9.0127 -149.074 142.663 323.666 -196.654 -159.154 101.04 37.8552 PRESSAVG: 49153000 36.122 51.4272 -40.2274 51.4272 -27.8472 -47.4633 -40.2274 -47.4633 -54.4996 GPRESSAVG: 49153000 34.4336 50.8318 -40.6913 51.1733 -29.1585 -47.4055 -39.6586 -47.0355 -52.9392 TIMING: 49153000 CPU: 56608.4, 0.00835616/step Wall: 56608.4, 0.00835616/step, 1.96602 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49153000 1887.2543 10378.4895 6819.7694 81.0779 -67663.6758 -683.3967 0.0000 0.0000 22038.4193 -27142.0622 311.4841 -49180.4815 -26973.3064 311.2501 192.2030 227.2662 311645.3773 -15.4083 -15.8880 PRESSURE: 49153500 -631.301 377.663 -441.421 377.663 -628.831 -325.175 -441.421 -325.175 -553.556 GPRESSURE: 49153500 -592.005 314.241 -325.956 257.697 -742.158 -344.407 -352.862 -216.284 -390.902 PRESSAVG: 49153500 21.9787 27.2225 13.7943 27.2225 -63.0271 -24.5933 13.7943 -24.5933 11.6481 GPRESSAVG: 49153500 23.4749 26.4447 13.4761 26.6712 -63.5247 -22.9423 13.0211 -24.1155 11.607 TIMING: 49153500 CPU: 56612.6, 0.00838648/step Wall: 56612.6, 0.00838648/step, 1.97199 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49153500 1906.3042 10411.6830 6835.0578 82.0299 -67588.8092 -714.3962 0.0000 0.0000 22075.0166 -26993.1140 312.0014 -49068.1306 -26827.6061 311.1536 -604.5628 -575.0214 312411.7240 -9.8001 -9.4810 LDB: ============= START OF LOAD BALANCING ============== 56614.6 LDB: ============== END OF LOAD BALANCING =============== 56614.6 LDB: =============== DONE WITH MIGRATION ================ 56614.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56614.9 LDB: Largest compute 89 load 0.040848 is 13.6% of average load 0.300141 LDB: Average compute 0.010238 is 3.4% of average load 0.300141 LDB: TIME 56614.9 LOAD: AVG 0.300141 MAX 0.325373 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56614.9 LOAD: AVG 0.300141 MAX 0.325373 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56614.9 LOAD: AVG 0.300141 MAX 0.316163 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56614.9 LDB: =============== DONE WITH MIGRATION ================ 56614.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49154000 479.477 -460.444 313.754 -460.444 -95.7581 -427.044 313.754 -427.044 -25.3497 GPRESSURE: 49154000 563.136 -541.575 299.699 -463.113 -116.197 -493.247 206.384 -355.01 -104.193 PRESSAVG: 49154000 57.884 10.7212 -71.0389 10.7212 -42.365 -31.9476 -71.0389 -31.9476 13.913 GPRESSAVG: 49154000 55.5394 10.7122 -69.7606 11.85 -41.0962 -34.031 -70.774 -29.7619 14.9967 TIMING: 49154000 CPU: 56616.8, 0.00841957/step Wall: 56616.8, 0.00841957/step, 1.9786 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49154000 1884.4432 10454.2120 6880.9643 93.6979 -67810.8178 -541.4375 0.0000 0.0000 22019.2626 -27019.6753 311.2134 -49038.9379 -26851.7438 311.5314 119.4563 114.2485 310773.9501 9.8107 9.8133 PRESSURE: 49154500 -668.482 -150.165 -14.9975 -150.165 -224.86 -151.338 -14.9975 -151.338 35.0724 GPRESSURE: 49154500 -439.246 -29.353 195.035 -162.153 -369.182 -108.254 69.2433 -268.314 -35.0008 PRESSAVG: 49154500 58.7814 -39.3309 -31.8287 -39.3309 -2.28148 19.6828 -31.8287 19.6828 24.738 GPRESSAVG: 49154500 60.008 -39.9877 -31.7653 -39.8126 -4.19831 19.6019 -34.0154 17.776 21.9709 TIMING: 49154500 CPU: 56621.1, 0.00844737/step Wall: 56621.1, 0.00844737/step, 1.98396 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49154500 1859.6989 10250.1221 6856.1806 90.2068 -67434.1744 -772.6248 0.0000 0.0000 21876.9988 -27273.5919 309.2027 -49150.5907 -27101.9686 311.7536 -286.0897 -281.1431 311922.5371 27.0793 25.9269 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 71.209 -202.783 233.739 -202.783 -540.395 302.66 233.739 302.66 -494.149 GPRESSURE: 49155000 9.70364 -202.231 163.944 -380.098 -274.799 301.653 113.94 308.656 -648.198 PRESSAVG: 49155000 -22.653 -23.1184 -79.1518 -23.1184 33.7918 0.883483 -79.1518 0.883483 -21.476 GPRESSAVG: 49155000 -25.922 -24.3437 -78.905 -22.4192 33.9582 2.00404 -81.2309 1.34518 -20.5907 TIMING: 49155000 CPU: 56625.3, 0.00844714/step Wall: 56625.3, 0.00844714/step, 1.98273 hours remaining, 3881.890625 MB of memory 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 1806.4293 10334.2017 6798.6260 81.4785 -67845.4249 -553.0221 0.0000 0.0000 21862.2925 -27515.4189 308.9948 -49377.7114 -27340.1419 310.1752 -321.1119 -304.4313 312860.4133 -3.4458 -4.1848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49155000 LDB: ============= START OF LOAD BALANCING ============== 56628.1 LDB: ============== END OF LOAD BALANCING =============== 56628.1 LDB: =============== DONE WITH MIGRATION ================ 56628.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56628.4 LDB: Largest compute 1194 load 0.039915 is 13.3% of average load 0.299432 LDB: Average compute 0.010213 is 3.4% of average load 0.299432 LDB: TIME 56628.4 LOAD: AVG 0.299432 MAX 0.321944 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56628.4 LOAD: AVG 0.299432 MAX 0.321944 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56628.5 LOAD: AVG 0.299432 MAX 0.315515 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56628.5 LDB: =============== DONE WITH MIGRATION ================ 56628.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49155500 -472.552 -83.1425 -190.572 -83.1425 378.725 266.07 -190.572 266.07 -277.937 GPRESSURE: 49155500 -447.357 -168.127 -161.522 -126.445 414.434 157.565 -280.498 -38.8692 -262.661 PRESSAVG: 49155500 -16.6086 -63.6905 -59.9859 -63.6905 56.1181 -12.2907 -59.9859 -12.2907 6.2293 GPRESSAVG: 49155500 -15.8554 -63.4752 -58.9467 -64.6745 55.7604 -13.1356 -57.6507 -13.3184 6.44432 TIMING: 49155500 CPU: 56629.5, 0.0084418/step Wall: 56629.5, 0.0084418/step, 1.98031 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49155500 1846.4851 10283.9276 6847.1583 82.7624 -67985.2459 -583.2892 0.0000 0.0000 21969.0374 -27539.1643 310.5035 -49508.2017 -27354.7496 308.9939 -123.9212 -98.5281 312120.5602 15.2463 15.4498 PRESSURE: 49156000 26.4883 630.106 165.707 630.106 117.78 47.4265 165.707 47.4265 139.655 GPRESSURE: 49156000 -51.212 465.587 170.366 690.739 224.289 -74.1366 193.454 30.7999 139.374 PRESSAVG: 49156000 -32.6153 -21.4741 -52.0495 -21.4741 -10.2294 66.1908 -52.0495 66.1908 -18.3279 GPRESSAVG: 49156000 -33.3219 -20.2884 -54.2533 -20.9664 -9.94774 65.3009 -55.1659 65.4722 -18.1105 TIMING: 49156000 CPU: 56633.7, 0.00842185/step Wall: 56633.7, 0.00842185/step, 1.97446 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49156000 1841.2886 10393.1817 6788.1662 80.3850 -68062.1381 -663.4351 0.0000 0.0000 22059.6053 -27562.9464 311.7836 -49622.5517 -27382.0736 309.0205 94.6409 104.1504 310420.4376 -20.3908 -20.4600 PRESSURE: 49156500 -303.358 90.2905 -125.817 90.2905 -380.015 124.295 -125.817 124.295 -50.912 GPRESSURE: 49156500 -347.411 205.072 -199.59 32.7059 -409.603 197.9 42.1206 329.518 105.595 PRESSAVG: 49156500 -37.0105 -16.3851 -56.3773 -16.3851 47.8397 -14.641 -56.3773 -14.641 -5.76541 GPRESSAVG: 49156500 -39.1249 -18.8427 -57.9592 -15.2125 49.3341 -15.5014 -56.4261 -16.5804 -5.89049 TIMING: 49156500 CPU: 56637.9, 0.00840261/step Wall: 56637.9, 0.00840261/step, 1.96878 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49156500 1858.5037 10473.3264 6826.3015 89.5878 -68219.0928 -509.5940 0.0000 0.0000 22053.0043 -27427.9630 311.6903 -49480.9673 -27249.1003 309.5610 -244.7615 -217.1398 310770.2542 1.6879 1.4396 LDB: ============= START OF LOAD BALANCING ============== 56641.6 LDB: ============== END OF LOAD BALANCING =============== 56641.6 LDB: =============== DONE WITH MIGRATION ================ 56641.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56641.9 LDB: Largest compute 1194 load 0.042241 is 14.0% of average load 0.301425 LDB: Average compute 0.010274 is 3.4% of average load 0.301425 LDB: TIME 56641.9 LOAD: AVG 0.301425 MAX 0.321076 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56641.9 LOAD: AVG 0.301425 MAX 0.321076 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56641.9 LOAD: AVG 0.301425 MAX 0.317926 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56641.9 LDB: =============== DONE WITH MIGRATION ================ 56641.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49157000 -643.268 -8.89795 -183.216 -8.89795 -96.9039 341.839 -183.216 341.839 -678.109 GPRESSURE: 49157000 -440.306 11.481 -111.362 121.404 -269.396 277.149 -392.659 147.234 -659.385 PRESSAVG: 49157000 27.5549 32.0047 -57.6079 32.0047 2.86923 49.1581 -57.6079 49.1581 37.7069 GPRESSAVG: 49157000 27.6888 32.1713 -57.1135 34.8896 3.41748 48.2207 -60.1523 49.3552 35.6303 TIMING: 49157000 CPU: 56642.1, 0.00842265/step Wall: 56642.1, 0.00842265/step, 1.9723 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49157000 1859.7708 10380.5954 6833.5544 83.9870 -67793.1545 -604.2701 0.0000 0.0000 22102.6248 -27136.8923 312.3916 -49239.5171 -26960.6025 311.1080 -472.7603 -456.3625 310998.2688 22.7103 22.2455 PRESSURE: 49157500 -369.932 -207.097 257.385 -207.097 538.957 -316.149 257.385 -316.149 852.227 GPRESSURE: 49157500 -288.277 -292.018 357.056 -17.3817 499.832 -234.025 214.537 -324.077 848.626 PRESSAVG: 49157500 -82.9176 -26.9509 -38.61 -26.9509 85.6761 25.3664 -38.61 25.3664 -11.9735 GPRESSAVG: 49157500 -81.8294 -27.775 -39.4926 -28.0589 85.3945 26.1789 -36.1518 25.9072 -12.4332 TIMING: 49157500 CPU: 56646.3, 0.00841724/step Wall: 56646.3, 0.00841724/step, 1.96987 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49157500 1848.1794 10299.9929 6847.6926 76.3575 -67975.8869 -586.6983 0.0000 0.0000 21929.6254 -27560.7375 309.9465 -49490.3629 -27376.3569 309.8731 340.4171 353.3936 310838.4785 -3.0717 -2.9560 PRESSURE: 49158000 -774.866 99.3877 -14.8066 99.3877 -433.56 -189.814 -14.8066 -189.814 16.3944 GPRESSURE: 49158000 -624.185 -139.56 11.8191 54.2034 -434.481 -118.345 203.481 -15.1465 -32.9718 PRESSAVG: 49158000 -31.9345 -14.3888 -52.1396 -14.3888 77.9146 67.8093 -52.1396 67.8093 34.7676 GPRESSAVG: 49158000 -31.5066 -15.1813 -50.7089 -11.7053 77.9496 63.7368 -51.69 68.1707 35.9227 TIMING: 49158000 CPU: 56650.5, 0.00841538/step Wall: 56650.5, 0.00841538/step, 1.96826 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49158000 1930.4401 10382.2911 6881.3218 83.1956 -68038.3365 -635.2759 0.0000 0.0000 21995.0700 -27401.2937 310.8715 -49396.3637 -27230.2896 310.0099 -397.3439 -363.8791 310116.4177 26.9159 27.4552 LDB: ============= START OF LOAD BALANCING ============== 56655.1 LDB: ============== END OF LOAD BALANCING =============== 56655.1 LDB: =============== DONE WITH MIGRATION ================ 56655.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56655.4 LDB: Largest compute 3192 load 0.043733 is 14.6% of average load 0.300396 LDB: Average compute 0.010264 is 3.4% of average load 0.300396 LDB: TIME 56655.4 LOAD: AVG 0.300396 MAX 0.323074 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56655.4 LOAD: AVG 0.300396 MAX 0.323074 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56655.4 LOAD: AVG 0.300396 MAX 0.316689 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56655.4 LDB: =============== DONE WITH MIGRATION ================ 56655.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49158500 -19.641 -269.303 -288.054 -269.303 422.895 76.1471 -288.054 76.1471 -477.988 GPRESSURE: 49158500 37.936 -239.585 -345.686 -197.336 388.626 147.196 -160.127 117.022 -354.22 PRESSAVG: 49158500 -56.907 -30.4886 7.23288 -30.4886 132.182 67.1654 7.23288 67.1654 19.2981 GPRESSAVG: 49158500 -56.9659 -28.9812 7.16849 -30.9243 131.308 66.9054 8.64207 65.0411 19.3234 TIMING: 49158500 CPU: 56654.8, 0.00846942/step Wall: 56654.8, 0.00846942/step, 1.97973 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49158500 1865.2522 10348.6587 6798.3905 67.3709 -68225.6739 -417.5085 0.0000 0.0000 21901.8482 -27661.6619 309.5539 -49563.5101 -27489.8683 309.6658 -24.9111 24.1140 309214.7527 31.5244 31.2217 PRESSURE: 49159000 -23.1705 -489.198 -2.67395 -489.198 585.043 229.546 -2.67395 229.546 633.843 GPRESSURE: 49159000 95.3222 -366.431 -172.756 -414.49 448.808 58.876 -83.5502 204.467 739.74 PRESSAVG: 49159000 -20.5816 -20.4366 -81.3785 -20.4366 53.3618 94.1758 -81.3785 94.1758 -29.7554 GPRESSAVG: 49159000 -19.2982 -17.6937 -82.4145 -20.0581 53.1236 93.152 -82.2347 95.9693 -30.8038 TIMING: 49159000 CPU: 56659, 0.00841614/step Wall: 56659, 0.00841614/step, 1.9661 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49159000 1919.0591 10274.6445 6753.7308 84.6461 -68299.2931 -430.9044 0.0000 0.0000 21813.3432 -27884.7738 308.3030 -49698.1170 -27719.8073 308.7148 398.5719 427.9567 309289.3483 1.0083 1.0072 PRESSURE: 49159500 -375.228 15.4468 34.1474 15.4468 -125.603 -271.855 34.1474 -271.855 -207.56 GPRESSURE: 49159500 -321.234 126.365 4.64062 157.676 -39.2118 -272.941 26.2977 -145.062 -275.149 PRESSAVG: 49159500 -1.87845 28.2521 10.2299 28.2521 32.024 -64.5753 10.2299 -64.5753 16.2504 GPRESSAVG: 49159500 -1.55633 29.242 10.2031 28.5544 34.726 -63.232 9.5304 -65.0995 16.5854 TIMING: 49159500 CPU: 56663.2, 0.00844044/step Wall: 56663.2, 0.00844044/step, 1.97061 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49159500 1850.7869 10392.1048 6920.3213 88.1454 -68197.3527 -451.3324 0.0000 0.0000 21578.8664 -27818.4604 304.9890 -49397.3267 -27656.5969 308.2398 -236.1304 -211.8650 310603.5909 15.4653 16.5850 LDB: ============= START OF LOAD BALANCING ============== 56668.6 LDB: ============== END OF LOAD BALANCING =============== 56668.6 LDB: =============== DONE WITH MIGRATION ================ 56668.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56668.9 LDB: Largest compute 1392 load 0.043394 is 14.4% of average load 0.301368 LDB: Average compute 0.010287 is 3.4% of average load 0.301368 LDB: TIME 56668.9 LOAD: AVG 0.301368 MAX 0.327694 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56668.9 LOAD: AVG 0.301368 MAX 0.327694 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56668.9 LOAD: AVG 0.301368 MAX 0.317516 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56668.9 LDB: =============== DONE WITH MIGRATION ================ 56668.9 Info: useSync: 1 useProxySync: 0 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 -440.276 27.9859 -331.783 27.9859 -124.854 -221.518 -331.783 -221.518 -26.0722 GPRESSURE: 49160000 -301.074 -34.499 -314.095 -81.0201 -130.95 -111.622 -364.213 -113.097 -109.239 PRESSAVG: 49160000 11.0493 8.80925 -66.2358 8.80925 -4.94345 31.2688 -66.2358 31.2688 -11.34 GPRESSAVG: 49160000 11.1332 6.43178 -65.2382 7.6842 -6.70968 29.0547 -64.5712 30.9956 -9.47496 TIMING: 49160000 CPU: 56667.5, 0.00848107/step Wall: 56667.5, 0.00848107/step, 1.97892 hours remaining, 3881.890625 MB of memory 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 1928.2965 10357.1233 6841.1595 90.6759 -68013.4731 -651.1421 0.0000 0.0000 21730.6789 -27716.6811 307.1346 -49447.3600 -27556.1407 308.5700 -197.0675 -180.4212 310023.0570 -1.7447 -1.6838 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49160000 PRESSURE: 49160500 -259.379 103.902 -119.653 103.902 507.185 -276.309 -119.653 -276.309 43.2724 GPRESSURE: 49160500 -197.329 6.69327 -103.311 316.759 476.876 -428.609 -125.045 -111.983 62.6215 PRESSAVG: 49160500 73.4111 43.2698 -89.8559 43.2698 20.0265 63.4241 -89.8559 63.4241 -11.1958 GPRESSAVG: 49160500 72.377 45.2065 -89.0894 41.6211 20.3498 64.5935 -92.4345 64.4159 -10.2848 TIMING: 49160500 CPU: 56671.7, 0.00840691/step Wall: 56671.7, 0.00840691/step, 1.96044 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49160500 1849.3999 10324.2005 6826.3690 81.1437 -68110.4073 -595.6598 0.0000 0.0000 22017.8692 -27607.0849 311.1937 -49624.9540 -27429.2289 308.9767 97.0263 114.0562 309836.8131 27.4139 27.4807 PRESSURE: 49161000 -561.884 50.5906 142.095 50.5906 18.7717 -31.9256 142.095 -31.9256 -559.9 GPRESSURE: 49161000 -381.376 -44.974 137.971 223.94 -14.2297 -107.378 258.119 121.231 -547.724 PRESSAVG: 49161000 30.9769 21.9148 -100.554 21.9148 -41.093 40.0407 -100.554 40.0407 -27.541 GPRESSAVG: 49161000 30.8033 20.5023 -101.029 20.9009 -40.525 40.052 -99.6133 43.092 -29.1126 TIMING: 49161000 CPU: 56675.9, 0.00842563/step Wall: 56675.9, 0.00842563/step, 1.96364 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49161000 1937.1924 10348.7919 6856.0663 83.1869 -67902.5293 -511.3187 0.0000 0.0000 21740.6269 -27447.9836 307.2752 -49188.6106 -27280.8313 309.0845 -367.6708 -314.4433 312947.0605 -12.5524 -12.9448 PRESSURE: 49161500 187.104 -69.8676 -5.13458 -69.8676 217.632 317.067 -5.13458 317.067 -147.824 GPRESSURE: 49161500 343.112 41.784 149.882 -20.09 141.52 354.518 -168.903 106.047 -141.695 PRESSAVG: 49161500 21.4329 39.7579 -6.05759 39.7579 -44.5813 34.0711 -6.05759 34.0711 -4.03072 GPRESSAVG: 49161500 18.8323 40.8711 -3.56444 40.1457 -43.1978 33.843 -8.10791 30.5632 -1.4482 TIMING: 49161500 CPU: 56680.1, 0.00845717/step Wall: 56680.1, 0.00845717/step, 1.96981 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49161500 1907.6472 10254.6261 6827.2251 83.3335 -67977.4516 -500.3115 0.0000 0.0000 21949.0281 -27455.9031 310.2207 -49404.9312 -27280.2625 309.6122 85.6374 114.3123 311386.2674 -9.0597 -8.6046 LDB: ============= START OF LOAD BALANCING ============== 56682.1 LDB: ============== END OF LOAD BALANCING =============== 56682.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 56682.1 LDB: ============= START OF LOAD BALANCING ============== 56682.4 LDB: Largest compute 1392 load 0.039301 is 13.1% of average load 0.299225 LDB: Average compute 0.010251 is 3.4% of average load 0.299225 LDB: TIME 56682.4 LOAD: AVG 0.299225 MAX 0.326803 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56682.4 LOAD: AVG 0.299225 MAX 0.326803 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56682.4 LOAD: AVG 0.299225 MAX 0.31554 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56682.4 LDB: =============== DONE WITH MIGRATION ================ 56682.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49162000 367.17 -20.4815 -32.3104 -20.4815 16.4939 6.23858 -32.3104 6.23858 952.343 GPRESSURE: 49162000 437.079 -101.479 -96.7003 -7.57119 -12.8311 53.9627 -29.8237 -204.611 1072.9 PRESSAVG: 49162000 -24.794 6.14141 -17.3658 6.14141 -56.4953 31.2938 -17.3658 31.2938 -16.6052 GPRESSAVG: 49162000 -25.4421 6.54371 -19.703 7.03903 -57.7279 32.581 -17.5535 31.5446 -16.4098 TIMING: 49162000 CPU: 56684.3, 0.00841054/step Wall: 56684.3, 0.00841054/step, 1.95779 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49162000 1870.6739 10438.6042 6803.0046 80.9044 -67952.7504 -466.9851 0.0000 0.0000 21869.4082 -27357.1402 309.0954 -49226.5484 -27182.9542 310.5332 445.3357 499.0482 311059.9416 -32.6315 -33.1933 PRESSURE: 49162500 -384.122 -166.213 -197.977 -166.213 474.764 -224.757 -197.977 -224.757 20.2984 GPRESSURE: 49162500 -260.606 10.6681 -177.288 -56.4798 461.463 -187.034 -340.469 -306.474 -82.9601 PRESSAVG: 49162500 34.9144 -18.9468 -3.43706 -18.9468 -19.3139 -17.6643 -3.43706 -17.6643 -11.1856 GPRESSAVG: 49162500 36.5418 -19.0933 -3.40935 -17.7422 -16.8613 -17.7854 -2.72248 -17.859 -10.4348 TIMING: 49162500 CPU: 56688.5, 0.00836589/step Wall: 56688.5, 0.00836589/step, 1.94623 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49162500 1848.0423 10597.1368 6770.3458 86.5066 -67886.1793 -643.7613 0.0000 0.0000 21950.7878 -27277.1214 310.2456 -49227.9091 -27104.8051 310.7805 36.9800 39.2987 312320.4360 1.4716 3.0819 PRESSURE: 49163000 -348.521 275.159 27.1855 275.159 -388.75 101.634 27.1855 101.634 -92.1906 GPRESSURE: 49163000 -243.348 191.11 52.7 177.815 -294.76 196.928 137.632 -105.981 -217.109 PRESSAVG: 49163000 -19.4924 -2.23996 -36.8748 -2.23996 12.2979 -57.1321 -36.8748 -57.1321 16.7237 GPRESSAVG: 49163000 -21.2448 -1.55839 -36.9091 -4.17595 12.8034 -53.9195 -39.249 -58.219 16.8856 TIMING: 49163000 CPU: 56692.7, 0.00837619/step Wall: 56692.7, 0.00837619/step, 1.94746 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49163000 1847.7947 10381.3753 6827.4426 81.2903 -67665.8423 -668.6297 0.0000 0.0000 21955.1822 -27241.3868 310.3077 -49196.5690 -27066.4912 310.7602 -276.4873 -251.7389 312463.0680 3.1764 2.8147 LDB: ============= START OF LOAD BALANCING ============== 56695.5 LDB: ============== END OF LOAD BALANCING =============== 56695.5 LDB: =============== DONE WITH MIGRATION ================ 56695.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56695.8 LDB: Largest compute 278 load 0.042083 is 14.1% of average load 0.299495 LDB: Average compute 0.010242 is 3.4% of average load 0.299495 LDB: TIME 56695.8 LOAD: AVG 0.299495 MAX 0.330814 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56695.8 LOAD: AVG 0.299495 MAX 0.330814 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56695.8 LOAD: AVG 0.299495 MAX 0.315152 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56695.8 LDB: =============== DONE WITH MIGRATION ================ 56695.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49163500 -75.1893 -55.1169 31.2883 -55.1169 -482.468 104.395 31.2883 104.395 -220.163 GPRESSURE: 49163500 -107.438 -201.394 73.931 -102.676 -393.323 15.3119 -37.1886 -79.6074 -137.465 PRESSAVG: 49163500 -75.4333 -62.1308 2.55232 -62.1308 35.4354 0.340827 2.55232 0.340827 -5.04395 GPRESSAVG: 49163500 -74.0898 -60.0206 2.69117 -61.0081 34.9523 -2.09797 2.04435 1.3549 -3.90267 TIMING: 49163500 CPU: 56696.9, 0.00841566/step Wall: 56696.9, 0.00841566/step, 1.95547 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49163500 1881.0779 10297.7255 6821.0793 75.5154 -67765.2070 -599.3585 0.0000 0.0000 21904.9536 -27384.2137 309.5978 -49289.1673 -27212.7156 310.8466 -259.2735 -212.7421 311658.5108 -15.0140 -14.3467 PRESSURE: 49164000 330.397 47.984 216.845 47.984 167.253 213.967 216.845 213.967 154.786 GPRESSURE: 49164000 229.048 -23.1361 367.215 110.658 169.096 215.414 227.715 232.766 261.727 PRESSAVG: 49164000 -16.1185 -19.8337 7.46138 -19.8337 32.013 17.2621 7.46138 17.2621 -34.1416 GPRESSAVG: 49164000 -17.3103 -20.8432 9.47139 -20.2719 31.8921 18.7828 8.60787 18.6398 -35.5702 TIMING: 49164000 CPU: 56701.1, 0.00842952/step Wall: 56701.1, 0.00842951/step, 1.95752 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49164000 1842.8915 10247.1559 6847.2078 85.5247 -67923.2780 -466.1073 0.0000 0.0000 21830.3164 -27536.2889 308.5429 -49366.6054 -27366.1842 309.5984 217.4788 219.9570 311561.1495 -6.0824 -6.9961 PRESSURE: 49164500 -664.47 75.6759 -119.406 75.6759 -371.228 32.8603 -119.406 32.8603 -256.193 GPRESSURE: 49164500 -599.417 68.8744 -107.248 81.752 -440.682 98.8264 -158.278 25.517 -186.047 PRESSAVG: 49164500 1.95968 -32.9787 -18.8243 -32.9787 -13.4521 -2.89531 -18.8243 -2.89531 15.5028 GPRESSAVG: 49164500 1.97068 -34.0863 -21.4956 -32.7218 -13.2835 -6.11049 -19.3877 -1.13682 16.7409 TIMING: 49164500 CPU: 56705.3, 0.00847011/step Wall: 56705.3, 0.00847012/step, 1.96577 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49164500 1876.0191 10303.8538 6867.4664 85.7624 -67753.6966 -721.6316 0.0000 0.0000 22070.7742 -27271.4523 311.9414 -49342.2265 -27095.9106 309.9350 -430.6301 -408.7156 312521.5181 1.3368 1.8093 LDB: ============= START OF LOAD BALANCING ============== 56709 LDB: ============== END OF LOAD BALANCING =============== 56709 LDB: =============== DONE WITH MIGRATION ================ 56709 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56709.3 LDB: Largest compute 1400 load 0.039251 is 13.2% of average load 0.298142 LDB: Average compute 0.010192 is 3.4% of average load 0.298142 LDB: TIME 56709.3 LOAD: AVG 0.298142 MAX 0.320224 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56709.3 LOAD: AVG 0.298142 MAX 0.320224 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56709.3 LOAD: AVG 0.298142 MAX 0.31442 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56709.3 LDB: =============== DONE WITH MIGRATION ================ 56709.3 Info: useSync: 1 useProxySync: 0 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 120.672 155.589 -220.286 155.589 135.896 394.871 -220.286 394.871 739.613 GPRESSURE: 49165000 231.536 134.19 -256.137 39.4161 73.3606 235.685 -235.925 481.95 757.878 PRESSAVG: 49165000 -37.9673 -87.5961 -21.6729 -87.5961 4.80074 26.9626 -21.6729 26.9626 18.863 GPRESSAVG: 49165000 -38.0283 -86.9735 -20.3701 -87.9683 5.35612 29.6441 -19.6666 22.9893 18.1619 TIMING: 49165000 CPU: 56709.5, 0.00840948/step Wall: 56709.5, 0.00840948/step, 1.95053 hours remaining, 3881.890625 MB of memory 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 1895.3590 10304.3762 6863.1363 76.7565 -67818.4486 -451.2073 0.0000 0.0000 21947.0691 -27182.9588 310.1930 -49130.0279 -27011.5429 310.7930 332.0604 354.2580 311931.5478 -4.7678 -4.8367 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49165000 PRESSURE: 49165500 -312.241 93.304 37.5955 93.304 -723.071 137.149 37.5955 137.149 272.875 GPRESSURE: 49165500 -257.569 148.03 106.694 3.61683 -631.785 101.628 -4.28117 68.5027 145.827 PRESSAVG: 49165500 -9.85947 -41.2927 -55.7847 -41.2927 -22.0505 -71.326 -55.7847 -71.326 -13.0261 GPRESSAVG: 49165500 -9.43624 -42.8834 -58.207 -41.5791 -21.192 -71.6887 -54.7672 -72.8094 -12.9352 TIMING: 49165500 CPU: 56713.7, 0.0083753/step Wall: 56713.7, 0.0083753/step, 1.94144 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49165500 1884.2085 10319.3468 6895.7385 89.1355 -67807.6678 -513.5818 0.0000 0.0000 21898.8846 -27233.9357 309.5120 -49132.8203 -27064.6166 311.1107 -254.1457 -247.8425 312983.5671 -14.9787 -14.5211 PRESSURE: 49166000 211.887 -179.244 -225.065 -179.244 -745.357 -18.6874 -225.065 -18.6874 190.124 GPRESSURE: 49166000 124.79 -244.347 -153.593 -178.614 -405.864 -97.9182 -479.152 61.5606 0.819864 PRESSAVG: 49166000 14.4672 -23.3576 -32.3363 -23.3576 -41.8666 -13.8661 -32.3363 -13.8661 11.1169 GPRESSAVG: 49166000 14.1332 -24.0623 -29.818 -23.5623 -42.8135 -14.1753 -31.5241 -14.7782 10.058 TIMING: 49166000 CPU: 56717.9, 0.00837662/step Wall: 56717.9, 0.00837662/step, 1.94058 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49166000 1878.9766 10396.1309 6870.6644 88.0595 -67750.6454 -636.9051 0.0000 0.0000 21890.2399 -27263.4791 309.3898 -49153.7190 -27096.7046 311.0836 -114.4489 -93.4182 311346.0747 -5.4275 -6.2074 LDB: ============= START OF LOAD BALANCING ============== 56722.4 LDB: ============== END OF LOAD BALANCING =============== 56722.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 56722.4 LDB: ============= START OF LOAD BALANCING ============== 56722.8 LDB: Largest compute 89 load 0.040819 is 13.6% of average load 0.299811 LDB: Average compute 0.010221 is 3.4% of average load 0.299811 LDB: TIME 56722.8 LOAD: AVG 0.299811 MAX 0.327468 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56722.8 LOAD: AVG 0.299811 MAX 0.327468 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56722.8 LOAD: AVG 0.299811 MAX 0.316042 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56722.8 LDB: =============== DONE WITH MIGRATION ================ 56722.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49166500 -198.63 194.61 -30.2406 194.61 -58.1376 -261.112 -30.2406 -261.112 -211.03 GPRESSURE: 49166500 -120.739 208.608 79.4551 230.365 -146.586 -101.206 155.165 -202.494 -91.801 PRESSAVG: 49166500 59.6824 3.78875 29.3325 3.78875 -17.4693 -34.3832 29.3325 -34.3832 6.66966 GPRESSAVG: 49166500 61.1355 2.51285 29.4936 4.37236 -17.2591 -33.9925 27.3413 -32.048 7.10087 TIMING: 49166500 CPU: 56722.1, 0.00845922/step Wall: 56722.1, 0.00845922/step, 1.95854 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49166500 1845.7908 10383.1175 6857.3584 83.2137 -67902.2759 -534.7282 0.0000 0.0000 21955.7506 -27311.7730 310.3157 -49267.5236 -27140.2408 310.1544 -155.9325 -119.7087 311504.1484 16.2943 16.9924 PRESSURE: 49167000 -255.882 -236.373 -55.5643 -236.373 -11.2478 22.3233 -55.5643 22.3233 572.696 GPRESSURE: 49167000 -161.833 -71.6264 -27.7947 -364.484 177.115 139.652 -94.3991 -195.441 363.35 PRESSAVG: 49167000 66.0253 8.97927 -41.627 8.97927 -70.7911 -99.6632 -41.627 -99.6632 27.8435 GPRESSAVG: 49167000 64.5815 8.29694 -41.3161 8.46873 -70.9531 -98.2912 -42.9575 -100.463 26.3379 TIMING: 49167000 CPU: 56726.4, 0.00842983/step Wall: 56726.4, 0.00842983/step, 1.95057 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49167000 1856.9338 10281.5250 6832.1104 83.3336 -67801.7971 -665.7752 0.0000 0.0000 21953.3862 -27460.2833 310.2823 -49413.6695 -27288.9131 310.6633 101.8554 126.2104 311018.9219 7.6926 6.6554 PRESSURE: 49167500 -531.356 -304.018 -14.2208 -304.018 -422.974 112.99 -14.2208 112.99 -402.121 GPRESSURE: 49167500 -403.265 -266.671 29.5956 -131.879 -407.552 -53.3125 -94.8759 56.2051 -546.61 PRESSAVG: 49167500 -42.8277 26.8996 5.95692 26.8996 -2.96984 -38.8457 5.95692 -38.8457 -11.3799 GPRESSAVG: 49167500 -42.0104 26.7877 5.9752 25.4789 -0.924432 -40.5957 5.45068 -39.2144 -12.5975 TIMING: 49167500 CPU: 56730.6, 0.00841412/step Wall: 56730.6, 0.00841411/step, 1.94576 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49167500 1900.5778 10458.3038 6901.5309 75.0675 -67966.5661 -530.9597 0.0000 0.0000 21764.6424 -27397.4033 307.6147 -49162.0457 -27227.3736 309.7063 -452.1504 -452.4755 311755.2857 -19.0592 -18.5108 LDB: ============= START OF LOAD BALANCING ============== 56735.9 LDB: ============== END OF LOAD BALANCING =============== 56735.9 LDB: =============== DONE WITH MIGRATION ================ 56735.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56736.2 LDB: Largest compute 2970 load 0.040648 is 13.6% of average load 0.299882 LDB: Average compute 0.010253 is 3.4% of average load 0.299882 LDB: TIME 56736.2 LOAD: AVG 0.299882 MAX 0.329414 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56736.2 LOAD: AVG 0.299882 MAX 0.329414 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56736.2 LOAD: AVG 0.299882 MAX 0.315898 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56736.2 LDB: =============== DONE WITH MIGRATION ================ 56736.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49168000 181.938 -336.4 150.632 -336.4 63.2305 -85.2898 150.632 -85.2898 57.0939 GPRESSURE: 49168000 199.524 -459.526 19.7918 -323.867 37.6812 -189.042 84.8917 -76.0974 58.4207 PRESSAVG: 49168000 -23.9392 -8.08645 1.89145 -8.08644 23.7948 -0.164402 1.89145 -0.164402 28.2352 GPRESSAVG: 49168000 -24.7116 -9.68238 2.75702 -5.87029 22.4495 0.0915917 1.39464 -1.20451 29.9423 TIMING: 49168000 CPU: 56734.8, 0.00842039/step Wall: 56734.8, 0.00842039/step, 1.94605 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49168000 1825.4895 10448.1716 6858.8523 104.7769 -68086.9919 -456.1566 0.0000 0.0000 21886.1093 -27419.7488 309.3314 -49305.8582 -27255.8370 309.4359 100.7541 98.5419 310328.9586 9.3636 9.2267 PRESSURE: 49168500 -39.1344 -430.103 66.0456 -430.103 -53.8268 -82.7495 66.0456 -82.7495 8.58443 GPRESSURE: 49168500 52.2066 -291.997 77.7197 -434.693 -72.8854 3.94016 -29.1915 51.9787 -64.4061 PRESSAVG: 49168500 -41.3894 -35.8719 -33.9831 -35.8719 12.7463 -22.0246 -33.9831 -22.0246 18.9506 GPRESSAVG: 49168500 -42.5407 -36.392 -34.4416 -36.187 11.2407 -22.6388 -30.6269 -24.0188 19.9873 TIMING: 49168500 CPU: 56739, 0.00837914/step Wall: 56739, 0.00837914/step, 1.93535 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49168500 1829.6646 10333.4751 6894.5598 84.9996 -68012.7235 -758.6652 0.0000 0.0000 21897.9555 -27730.7341 309.4989 -49628.6896 -27551.9822 310.0670 -28.1256 -28.3616 310463.7360 -3.2308 -3.7709 PRESSURE: 49169000 -12.6372 216.82 127.321 216.82 111.409 -480.745 127.321 -480.745 -143.588 GPRESSURE: 49169000 -56.0124 91.1065 98.7344 130.181 174.598 -409.573 57.7251 -524.857 -109.208 PRESSAVG: 49169000 38.6859 -8.71672 -46.2961 -8.71672 -69.0198 26.7939 -46.2961 26.7939 8.17774 GPRESSAVG: 49169000 38.2713 -8.53307 -45.6073 -9.38913 -65.8197 26.202 -46.8393 28.7924 8.59932 TIMING: 49169000 CPU: 56743.2, 0.00843934/step Wall: 56743.2, 0.00843935/step, 1.94808 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49169000 1828.4132 10294.3774 6848.0571 68.9566 -67783.6594 -718.0399 0.0000 0.0000 21801.5715 -27660.3235 308.1366 -49461.8950 -27481.5670 309.5191 -14.9390 3.1257 311517.8323 -7.3854 -6.3164 PRESSURE: 49169500 -52.3903 212.827 607.024 212.827 291.699 364.715 607.024 364.715 577.61 GPRESSURE: 49169500 -49.0326 137.021 582.331 210.392 199.126 172.559 315.854 -21.896 707.951 PRESSAVG: 49169500 -19.742 5.26614 -10.8771 5.26614 42.8445 -6.07725 -10.8771 -6.07725 -13.714 GPRESSAVG: 49169500 -18.9169 3.91787 -11.5259 4.75156 42.7887 -7.09695 -10.8766 -6.39437 -14.8815 TIMING: 49169500 CPU: 56747.4, 0.00846381/step Wall: 56747.4, 0.00846381/step, 1.95255 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49169500 1832.6851 10344.8602 6809.0425 96.7247 -68220.8338 -399.5753 0.0000 0.0000 21779.5790 -27757.5176 307.8258 -49537.0966 -27590.3947 308.3394 272.3062 286.0148 310228.5506 3.1295 2.9967 LDB: ============= START OF LOAD BALANCING ============== 56749.4 LDB: ============== END OF LOAD BALANCING =============== 56749.4 LDB: =============== DONE WITH MIGRATION ================ 56749.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56749.7 LDB: Largest compute 1194 load 0.039943 is 13.3% of average load 0.300456 LDB: Average compute 0.010287 is 3.4% of average load 0.300456 LDB: TIME 56749.7 LOAD: AVG 0.300456 MAX 0.327851 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56749.7 LOAD: AVG 0.300456 MAX 0.327851 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56749.7 LOAD: AVG 0.300456 MAX 0.316759 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56749.7 LDB: =============== DONE WITH MIGRATION ================ 56749.7 Info: useSync: 1 useProxySync: 0 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 -293.145 339.076 1.93894 339.076 59.9843 184.452 1.93894 184.452 -278.082 GPRESSURE: 49170000 -295.262 297.156 -152.182 164.95 21.8357 168.584 113.489 178.417 -154.479 PRESSAVG: 49170000 4.70005 34.427 -64.8568 34.427 -41.7718 -7.50095 -64.8568 -7.50095 0.957162 GPRESSAVG: 49170000 6.03902 35.1395 -63.6614 35.1991 -40.8883 -4.92213 -63.7068 -7.36663 2.72361 TIMING: 49170000 CPU: 56751.6, 0.00846047/step Wall: 56751.6, 0.00846047/step, 1.95061 hours remaining, 3881.890625 MB of memory 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 1892.0431 10316.0222 6815.8627 85.5774 -67937.7703 -649.5519 0.0000 0.0000 21994.0239 -27483.7928 310.8567 -49477.8167 -27311.5307 308.5811 -170.4145 -142.6354 310735.1285 -12.0382 -10.7086 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49170000 PRESSURE: 49170500 -189.293 190.908 -115.189 190.908 117.748 -202.907 -115.189 -202.907 436.531 GPRESSURE: 49170500 -105.344 119.559 -114.41 180.401 139.46 -221.518 34.2623 -313.568 383.053 PRESSAVG: 49170500 -37.9251 52.0394 18.9486 52.0394 96.1586 -9.05194 18.9486 -9.05194 4.37511 GPRESSAVG: 49170500 -38.2309 53.0641 20.1868 50.847 96.2915 -9.49541 17.6212 -9.68663 4.77781 TIMING: 49170500 CPU: 56755.9, 0.00842385/step Wall: 56755.9, 0.00842385/step, 1.941 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49170500 1936.3490 10287.9715 6839.5143 86.3500 -67981.9064 -499.2186 0.0000 0.0000 21956.6602 -27374.2800 310.3286 -49330.9402 -27209.5760 310.1726 121.6622 139.0564 310751.9699 20.8695 20.9462 PRESSURE: 49171000 109.644 -107.508 -139.083 -107.508 -568.741 292.474 -139.083 292.474 -165.134 GPRESSURE: 49171000 176.852 -184.302 64.0948 -209.637 -624.384 202.625 -230.415 137.203 -190.498 PRESSAVG: 49171000 -27.4499 43.1155 14.6441 43.1155 23.1734 -42.8603 14.6441 -42.8603 13.1293 GPRESSAVG: 49171000 -26.2045 41.1059 14.9842 45.276 22.4115 -43.3687 14.2698 -43.8629 12.969 TIMING: 49171000 CPU: 56760.1, 0.00845333/step Wall: 56760.1, 0.00845333/step, 1.94661 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49171000 1881.5736 10257.1060 6851.4570 67.1428 -67875.0658 -502.4363 0.0000 0.0000 21988.3033 -27331.9194 310.7758 -49320.2227 -27158.1947 310.6228 -208.0769 -212.6769 310997.2467 2.9509 3.0586 LDB: ============= START OF LOAD BALANCING ============== 56762.9 LDB: ============== END OF LOAD BALANCING =============== 56762.9 LDB: =============== DONE WITH MIGRATION ================ 56762.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56763.2 LDB: Largest compute 89 load 0.039342 is 13.1% of average load 0.299278 LDB: Average compute 0.010245 is 3.4% of average load 0.299278 LDB: TIME 56763.2 LOAD: AVG 0.299278 MAX 0.322675 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56763.2 LOAD: AVG 0.299278 MAX 0.322675 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56763.2 LOAD: AVG 0.299278 MAX 0.315356 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56763.2 LDB: =============== DONE WITH MIGRATION ================ 56763.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49171500 -192.772 355.882 -136.444 355.882 -273.863 -202.51 -136.444 -202.51 -190.337 GPRESSURE: 49171500 -128.41 562.302 -214.936 344.655 -134.11 -42.0698 -104.1 -432.234 -358.43 PRESSAVG: 49171500 -38.5621 45.475 -35.5976 45.475 25.1115 -28.3837 -35.5976 -28.3837 -36.0746 GPRESSAVG: 49171500 -41.3226 47.2402 -38.9606 45.4718 26.5522 -27.9143 -33.9205 -28.5739 -36.886 TIMING: 49171500 CPU: 56764.3, 0.00840795/step Wall: 56764.3, 0.00840795/step, 1.935 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49171500 1838.9969 10388.0834 6839.1386 76.4735 -67485.2703 -775.3784 0.0000 0.0000 21691.4308 -27426.5256 306.5799 -49117.9564 -27259.7395 309.7991 -218.9908 -206.9835 311643.8016 -16.5084 -17.2188 PRESSURE: 49172000 986.469 313.409 -161.173 313.409 231.736 -36.9723 -161.173 -36.9723 57.7442 GPRESSURE: 49172000 760.593 520.893 -171.605 152.109 356.419 -61.524 -297.341 -36.6836 133.742 PRESSAVG: 49172000 -8.89862 -9.22547 -44.4092 -9.22547 47.7117 -10.8986 -44.4092 -10.8986 4.3556 GPRESSAVG: 49172000 -8.56684 -12.8683 -42.3556 -5.93754 46.3183 -11.7767 -44.2786 -11.0029 4.39597 TIMING: 49172000 CPU: 56768.5, 0.0083976/step Wall: 56768.5, 0.0083976/step, 1.93145 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49172000 1816.0465 10466.3892 6832.8719 95.6180 -68034.6912 -498.9933 0.0000 0.0000 21895.4374 -27427.3214 309.4633 -49322.7589 -27253.8500 309.2752 425.3163 416.9180 310444.4064 14.3896 14.0491 PRESSURE: 49172500 -447.657 309.282 -252.695 309.282 349.225 -117.273 -252.695 -117.273 591.841 GPRESSURE: 49172500 -348.391 257.62 -328.321 229.998 382.587 186.463 -181.835 -246.323 495.901 PRESSAVG: 49172500 -18.8497 13.0421 -68.3157 13.0421 63.4397 19.3526 -68.3157 19.3526 -0.899055 GPRESSAVG: 49172500 -20.1382 13.0483 -70.7846 12.7637 64.4669 19.8101 -67.1841 19.6655 0.849452 TIMING: 49172500 CPU: 56772.7, 0.00838583/step Wall: 56772.7, 0.00838583/step, 1.92758 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49172500 1838.2394 10244.4467 6832.3950 80.5616 -68186.6561 -539.2014 0.0000 0.0000 22138.5401 -27591.6747 312.8992 -49730.2148 -27414.6096 309.3501 164.4694 176.6989 310645.1820 14.5637 15.0594 LDB: ============= START OF LOAD BALANCING ============== 56776.3 LDB: ============== END OF LOAD BALANCING =============== 56776.3 LDB: =============== DONE WITH MIGRATION ================ 56776.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56776.7 LDB: Largest compute 2942 load 0.040964 is 13.6% of average load 0.300350 LDB: Average compute 0.010261 is 3.4% of average load 0.300350 LDB: TIME 56776.7 LOAD: AVG 0.30035 MAX 0.327193 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56776.7 LOAD: AVG 0.30035 MAX 0.327193 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56776.7 LOAD: AVG 0.30035 MAX 0.315794 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56776.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 56776.7 PRESSURE: 49173000 -574.022 -292.827 129.856 -292.827 2.20084 -106.241 129.856 -106.241 192.223 GPRESSURE: 49173000 -629.074 -358.541 -123.526 -214.073 -74.4759 -208.932 25.7842 -21.4214 316.098 PRESSAVG: 49173000 25.2552 24.0836 -32.0727 24.0836 -21.9806 -16.3805 -32.0727 -16.3805 14.2822 GPRESSAVG: 49173000 27.253 23.4169 -29.5903 24.1208 -23.5979 -15.8055 -33.0075 -17.9286 15.687 TIMING: 49173000 CPU: 56776.9, 0.00845708/step Wall: 56776.9, 0.00845707/step, 1.94278 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49173000 1835.4110 10291.6219 6875.5860 79.8179 -68220.8129 -343.3801 0.0000 0.0000 21813.1162 -27668.6401 308.2998 -49481.7562 -27503.1813 308.6286 -126.5328 -129.1507 311476.1113 5.8523 6.4474 PRESSURE: 49173500 679.289 198.036 116.492 198.036 -129.272 -321.984 116.492 -321.984 472.24 GPRESSURE: 49173500 559.83 68.7294 142.345 258.217 155.152 -266.114 122.456 -386.042 382.063 PRESSAVG: 49173500 2.9634 -43.8002 -61.4016 -43.8002 -30.1363 -29.1313 -61.4016 -29.1313 -29.4863 GPRESSAVG: 49173500 1.69543 -43.1411 -60.1918 -44.4153 -29.1126 -29.5608 -60.5793 -27.2638 -28.2313 TIMING: 49173500 CPU: 56781.1, 0.00840527/step Wall: 56781.1, 0.00840527/step, 1.92971 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49173500 1844.8181 10202.6557 6888.5198 81.3754 -67935.7300 -363.0076 0.0000 0.0000 21930.2675 -27351.1012 309.9556 -49281.3687 -27186.1923 310.0974 340.7524 365.6817 312415.9185 -18.8864 -18.5495 PRESSURE: 49174000 -409.742 -138.922 -20.2994 -138.922 -117.488 -130.53 -20.2994 -130.53 -67.484 GPRESSURE: 49174000 -138.984 -337.618 229.955 74.7671 -67.6251 -295.087 50.2011 -41.0531 -178.743 PRESSAVG: 49174000 17.5587 -32.1734 -90.7335 -32.1734 8.55297 -47.2379 -90.7335 -47.2379 -16.2339 GPRESSAVG: 49174000 18.7758 -30.7991 -90.1106 -31.4416 8.66275 -46.7032 -90.4661 -48.0104 -16.8605 TIMING: 49174000 CPU: 56785.3, 0.00840872/step Wall: 56785.3, 0.00840872/step, 1.92933 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49174000 1828.0185 10283.8110 6816.3611 81.1272 -67766.2771 -529.1364 0.0000 0.0000 21918.1332 -27367.9624 309.7841 -49286.0956 -27192.6959 309.9807 -198.2378 -128.4509 312455.3517 3.2926 3.5260 LDB: ============= START OF LOAD BALANCING ============== 56789.8 LDB: ============== END OF LOAD BALANCING =============== 56789.8 LDB: =============== DONE WITH MIGRATION ================ 56789.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56790.2 LDB: Largest compute 2961 load 0.042727 is 14.3% of average load 0.298957 LDB: Average compute 0.010219 is 3.4% of average load 0.298957 LDB: TIME 56790.2 LOAD: AVG 0.298957 MAX 0.320827 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56790.2 LOAD: AVG 0.298957 MAX 0.320827 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56790.2 LOAD: AVG 0.298957 MAX 0.31486 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56790.2 LDB: =============== DONE WITH MIGRATION ================ 56790.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49174500 192.146 -337.472 -155.435 -337.472 120.004 309.512 -155.435 309.512 -552.179 GPRESSURE: 49174500 81.6819 -277.809 -43.6772 -384.854 186.42 574.661 -11.627 362.722 -486.397 PRESSAVG: 49174500 -12.4387 17.1884 -46.1332 17.1884 33.1281 23.7586 -46.1332 23.7586 16.4946 GPRESSAVG: 49174500 -13.4892 17.763 -47.8349 18.6136 33.6775 25.2769 -44.5265 23.2425 17.2819 TIMING: 49174500 CPU: 56789.5, 0.0084699/step Wall: 56789.5, 0.0084699/step, 1.94219 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49174500 1867.5745 10289.0699 6838.5538 89.6315 -67676.4365 -679.5767 0.0000 0.0000 21793.8917 -27477.2917 308.0281 -49271.1834 -27309.8666 309.2357 -80.0097 -72.7651 311845.1735 12.3947 12.4901 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 352.356 -176.91 458.371 -176.91 -218.024 -343.242 458.371 -343.242 -136.868 GPRESSURE: 49175000 370.806 -243.418 345.58 -164.399 -318.671 -322.55 449.3 -151.723 -71.9691 PRESSAVG: 49175000 -68.7813 -46.7373 -62.8405 -46.7373 6.62544 13.1456 -62.8405 13.1456 -3.99411 GPRESSAVG: 49175000 -67.4619 -47.8523 -63.2945 -44.2174 4.56177 12.7851 -62.7254 15.3023 -4.57772 TIMING: 49175000 CPU: 56793.8, 0.00850153/step Wall: 56793.8, 0.00850153/step, 1.94827 hours remaining, 3881.890625 MB of memory 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 1863.3707 10297.7775 6853.8979 85.1313 -67840.8367 -601.8412 0.0000 0.0000 21897.3401 -27445.1602 309.4902 -49342.5004 -27283.6988 308.6191 -0.8452 -6.6115 310858.3025 -22.0500 -22.4926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49175000 PRESSURE: 49175500 -265.212 -19.256 -192.655 -19.256 561.427 15.4749 -192.655 15.4749 -38.2953 GPRESSURE: 49175500 -253.134 -92.4061 -210.618 103.04 496.304 75.2961 -360.735 113.708 -4.85528 PRESSAVG: 49175500 -18.1453 -6.49521 28.2558 -6.49521 -10.3956 -25.8707 28.2558 -25.8707 -10.4148 GPRESSAVG: 49175500 -19.0694 -6.73916 26.8614 -7.03221 -9.57476 -25.8271 29.6617 -25.395 -9.88638 TIMING: 49175500 CPU: 56798, 0.0084444/step Wall: 56798, 0.0084444/step, 1.934 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49175500 1829.7797 10348.4716 6856.5171 80.1666 -67521.7380 -614.1501 0.0000 0.0000 22011.9601 -27008.9931 311.1102 -49020.9532 -26833.8543 309.8318 85.9732 79.4383 312088.0450 -12.9852 -12.8435 LDB: ============= START OF LOAD BALANCING ============== 56803.4 LDB: ============== END OF LOAD BALANCING =============== 56803.4 LDB: =============== DONE WITH MIGRATION ================ 56803.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56803.7 LDB: Largest compute 1400 load 0.042355 is 14.2% of average load 0.299108 LDB: Average compute 0.010244 is 3.4% of average load 0.299108 LDB: TIME 56803.7 LOAD: AVG 0.299108 MAX 0.322886 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56803.7 LOAD: AVG 0.299108 MAX 0.322886 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56803.7 LOAD: AVG 0.299108 MAX 0.314972 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56803.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 56803.7 PRESSURE: 49176000 33.0427 0.0508643 384.724 0.0508643 230.888 121.738 384.724 121.738 -371.443 GPRESSURE: 49176000 -14.7323 41.8873 389.296 -16.7071 298.223 134.547 468.218 118.836 -291.306 PRESSAVG: 49176000 -53.5311 -53.6733 22.7758 -53.6733 82.3901 40.4944 22.7758 40.4944 -14.5913 GPRESSAVG: 49176000 -55.6007 -53.7939 24.0302 -54.7954 83.4005 40.3814 23.4832 41.1938 -16.06 TIMING: 49176000 CPU: 56802.3, 0.00847352/step Wall: 56802.3, 0.00847352/step, 1.93949 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49176000 1848.2592 10318.2509 6864.8291 88.1050 -67826.0873 -446.1872 0.0000 0.0000 22019.5000 -27133.3302 311.2167 -49152.8302 -26952.1133 311.2722 -35.8374 -2.6053 311324.8693 4.7559 3.9133 PRESSURE: 49176500 87.3842 -41.8216 -217.936 -41.8216 -67.4688 162.879 -217.936 162.879 -21.2769 GPRESSURE: 49176500 7.9309 -20.3645 -323.282 -19.4967 -8.02831 -39.1041 -126.068 238.687 93.6872 PRESSAVG: 49176500 -38.6276 -79.9217 -66.8024 -79.9217 32.8065 35.2099 -66.8024 35.2099 -9.15258 GPRESSAVG: 49176500 -40.0175 -80.728 -66.1141 -76.9047 32.9062 33.0382 -68.3292 36.0318 -5.88044 TIMING: 49176500 CPU: 56806.5, 0.00843752/step Wall: 56806.5, 0.00843752/step, 1.93008 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49176500 1901.5446 10392.4555 6870.0619 83.6478 -67655.0853 -632.1588 0.0000 0.0000 21956.8731 -27082.6613 310.3316 -49039.5344 -26921.7419 311.6238 -0.4538 31.1966 311470.0688 -4.9912 -4.3306 PRESSURE: 49177000 83.6933 -458.78 -78.5466 -458.78 334.754 -76.6006 -78.5466 -76.6006 -147.329 GPRESSURE: 49177000 320.953 -264.442 -162.97 -350.33 159.259 -151.419 -86.4834 -75.315 -175.872 PRESSAVG: 49177000 -4.83116 0.315942 20.4306 0.315942 35.7327 51.2859 20.4306 51.2859 -5.48188 GPRESSAVG: 49177000 -4.03873 0.226525 20.4952 -0.710391 36.6962 50.41 21.8114 50.9165 -5.80543 TIMING: 49177000 CPU: 56810.7, 0.00842501/step Wall: 56810.7, 0.00842501/step, 1.92605 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49177000 1906.8574 10387.2371 6759.3369 67.3859 -67905.5277 -425.2430 0.0000 0.0000 22185.5941 -27024.3592 313.5643 -49209.9533 -26844.6274 311.7808 90.3729 101.4466 310245.5738 8.4732 8.9507 PRESSURE: 49177500 -125.779 464.661 -399.806 464.661 -116.328 37.3425 -399.806 37.3425 -10.2712 GPRESSURE: 49177500 -170.23 288.665 -330.514 392.302 -54.7115 -184.692 -277.599 210.429 12.0555 PRESSAVG: 49177500 4.37886 -77.7214 51.8849 -77.7214 40.3078 -10.6487 51.8849 -10.6487 -4.94716 GPRESSAVG: 49177500 5.87478 -78.6833 51.2097 -78.2114 39.4124 -10.2438 52.4383 -11.1827 -5.56564 TIMING: 49177500 CPU: 56814.9, 0.00840416/step Wall: 56814.9, 0.00840416/step, 1.92012 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49177500 1880.7576 10306.3662 6785.8887 81.8322 -67347.6448 -714.9625 0.0000 0.0000 21898.9559 -27108.8067 309.5130 -49007.7626 -26935.1436 311.0555 -84.1263 -70.9620 311342.8463 13.2465 13.2405 LDB: ============= START OF LOAD BALANCING ============== 56816.9 LDB: ============== END OF LOAD BALANCING =============== 56816.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 56816.9 LDB: ============= START OF LOAD BALANCING ============== 56817.2 LDB: Largest compute 1260 load 0.043172 is 14.4% of average load 0.300658 LDB: Average compute 0.010259 is 3.4% of average load 0.300658 LDB: TIME 56817.2 LOAD: AVG 0.300658 MAX 0.328075 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56817.2 LOAD: AVG 0.300658 MAX 0.328075 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56817.2 LOAD: AVG 0.300658 MAX 0.317032 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56817.2 LDB: =============== DONE WITH MIGRATION ================ 56817.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49178000 -123.285 -188.895 241.432 -188.895 -215.54 227.05 241.432 227.05 49.6009 GPRESSURE: 49178000 -159.065 -485.253 160.349 -216.941 -76.9473 206.035 0.116367 329.131 -10.1243 PRESSAVG: 49178000 63.0362 -22.4851 23.149 -22.4851 -36.9037 42.3671 23.149 42.3671 31.8705 GPRESSAVG: 49178000 63.9876 -23.2474 23.3355 -22.3943 -36.354 41.2714 21.9466 41.2295 31.052 TIMING: 49178000 CPU: 56819.1, 0.00848766/step Wall: 56819.1, 0.00848766/step, 1.93801 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49178000 1816.3849 10267.4283 6797.0943 88.4934 -67314.2287 -707.2026 0.0000 0.0000 21823.8590 -27228.1714 308.4516 -49052.0304 -27040.9952 310.6049 -96.4081 -82.0455 311879.8563 19.3343 19.5619 PRESSURE: 49178500 -593.921 36.4212 303.823 36.4212 56.0823 271.872 303.823 271.872 -242.559 GPRESSURE: 49178500 -625.986 -43.4701 360.685 117.802 165.345 186.457 246.438 260.142 -249.269 PRESSAVG: 49178500 -7.42212 5.99004 1.3022 5.99004 6.36988 -10.0226 1.3022 -10.0226 7.46315 GPRESSAVG: 49178500 -7.41538 6.41071 1.61942 5.34752 6.33479 -7.92748 1.54356 -11.6203 7.63843 TIMING: 49178500 CPU: 56823.4, 0.00848971/step Wall: 56823.4, 0.00848971/step, 1.93731 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49178500 1872.3695 10298.6842 6862.0308 87.4091 -67534.4484 -649.8682 0.0000 0.0000 21828.2838 -27235.5393 308.5142 -49063.8231 -27072.2220 309.4286 -260.1325 -236.6364 311950.6154 2.1370 2.1859 PRESSURE: 49179000 41.2351 187.003 -171.758 187.003 518.316 -12.3924 -171.758 -12.3924 754.47 GPRESSURE: 49179000 122.739 156.754 -116.377 185.979 564.487 -20.8674 -155.122 -9.09398 641.04 PRESSAVG: 49179000 -49.0762 36.5469 16.1638 36.5469 33.859 62.6741 16.1638 62.6741 10.1951 GPRESSAVG: 49179000 -48.0379 36.6454 13.6818 35.0821 33.1492 59.7214 18.3692 65.9959 10.5899 TIMING: 49179000 CPU: 56827.6, 0.00844388/step Wall: 56827.6, 0.00844387/step, 1.92567 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49179000 1905.8541 10258.5815 6909.0882 79.2615 -67792.5902 -482.6582 0.0000 0.0000 22062.4276 -27060.0354 311.8235 -49122.4630 -26894.4015 309.9736 438.0071 442.7554 311291.9058 -1.6740 -1.4330 LDB: ============= START OF LOAD BALANCING ============== 56830.4 LDB: ============== END OF LOAD BALANCING =============== 56830.4 LDB: =============== DONE WITH MIGRATION ================ 56830.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56830.7 LDB: Largest compute 155 load 0.039621 is 13.3% of average load 0.298576 LDB: Average compute 0.010214 is 3.4% of average load 0.298576 LDB: TIME 56830.7 LOAD: AVG 0.298576 MAX 0.322334 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56830.8 LOAD: AVG 0.298576 MAX 0.322334 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56830.8 LOAD: AVG 0.298576 MAX 0.314208 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56830.8 LDB: =============== DONE WITH MIGRATION ================ 56830.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49179500 502.985 96.0288 665.178 96.0288 876.008 30.8314 665.178 30.8314 -46.5613 GPRESSURE: 49179500 660.59 108.457 650.728 -81.4194 585.027 -60.5762 667.325 126.026 153.021 PRESSAVG: 49179500 -5.35406 29.6631 27.7616 29.6631 -7.53657 14.8327 27.7616 14.8327 26.7424 GPRESSAVG: 49179500 -4.60604 27.6716 29.1967 29.9848 -8.49374 14.6262 24.6766 15.1507 27.5306 TIMING: 49179500 CPU: 56831.8, 0.0084269/step Wall: 56831.8, 0.0084269/step, 1.92063 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49179500 1779.5372 10382.7284 6852.7671 84.3737 -67937.4006 -392.0598 0.0000 0.0000 22174.1066 -27055.9473 313.4019 -49230.0539 -26878.2641 310.9574 444.1441 466.2125 311834.9694 4.6173 4.8103 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 286.349 149.02 -272.171 149.02 180.379 17.4176 -272.171 17.4176 301.869 GPRESSURE: 49180000 408.002 241.22 -306.981 213.25 245.019 -44.5708 -477.391 -93.9812 154.179 PRESSAVG: 49180000 25.997 -54.4329 29.1418 -54.4329 22.681 17.845 29.1418 17.845 17.4165 GPRESSAVG: 49180000 28.2001 -55.8917 27.9856 -54.3713 21.3256 19.0243 32.4363 17.8012 16.7135 TIMING: 49180000 CPU: 56836, 0.00839726/step Wall: 56836, 0.00839726/step, 1.91271 hours remaining, 3881.890625 MB of memory 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 1826.3040 10277.8037 6839.2882 85.0909 -67480.0241 -727.9952 0.0000 0.0000 21965.5253 -27214.0073 310.4539 -49179.5326 -27040.6335 310.1890 256.1989 269.0664 311468.1556 22.0315 22.0798 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49180000 PRESSURE: 49180500 85.6407 24.0489 -346.538 24.0489 161.966 4.4823 -346.538 4.4823 -414.873 GPRESSURE: 49180500 -18.5253 138.658 -431.76 -253.921 209.249 106.081 -374.248 -169.341 -269.06 PRESSAVG: 49180500 -12.6447 -70.6778 -9.62417 -70.6778 3.85485 75.9943 -9.62417 75.9943 20.2076 GPRESSAVG: 49180500 -13.9819 -70.4813 -9.3069 -70.9843 4.07721 78.1156 -9.15995 75.3525 20.956 TIMING: 49180500 CPU: 56840.2, 0.00841393/step Wall: 56840.2, 0.00841392/step, 1.91534 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49180500 1847.8465 10376.2599 6855.3284 74.5041 -67551.7272 -723.4858 0.0000 0.0000 22085.8638 -27035.4104 312.1547 -49121.2741 -26861.6335 310.8544 -55.7554 -26.1120 311527.9527 3.8059 3.6838 LDB: ============= START OF LOAD BALANCING ============== 56843.9 LDB: ============== END OF LOAD BALANCING =============== 56843.9 LDB: =============== DONE WITH MIGRATION ================ 56843.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56844.2 LDB: Largest compute 1136 load 0.042175 is 14.0% of average load 0.300782 LDB: Average compute 0.010237 is 3.4% of average load 0.300782 LDB: TIME 56844.2 LOAD: AVG 0.300782 MAX 0.322991 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56844.2 LOAD: AVG 0.300782 MAX 0.322991 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56844.2 LOAD: AVG 0.300782 MAX 0.317121 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56844.2 LDB: =============== DONE WITH MIGRATION ================ 56844.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49181000 -584.772 212.434 -57.4837 212.434 -217.708 172.044 -57.4837 172.044 -498.714 GPRESSURE: 49181000 -536.055 144.395 -105.753 117.251 -238.06 256.823 92.4157 165.541 -445.815 PRESSAVG: 49181000 -25.4354 -49.9447 -7.08005 -49.9447 0.465228 38.3177 -7.08005 38.3177 1.42533 GPRESSAVG: 49181000 -25.1913 -49.4966 -6.64459 -50.7141 1.5376 36.9609 -5.18143 39.1109 1.11913 TIMING: 49181000 CPU: 56844.5, 0.00848502/step Wall: 56844.5, 0.00848502/step, 1.93034 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49181000 1895.3003 10330.7275 6832.0587 79.8510 -67537.4719 -754.5205 0.0000 0.0000 21883.5929 -27270.4621 309.2959 -49154.0550 -27105.0994 310.5827 -433.7314 -406.6433 311886.0453 -7.8483 -7.5115 PRESSURE: 49181500 -537.495 4.84013 -541.283 4.84013 -216.029 295.007 -541.283 295.007 112.499 GPRESSURE: 49181500 -514.752 -99.526 -524.679 78.6229 -58.0697 273.82 -539.172 262.044 -1.9894 PRESSAVG: 49181500 -63.0552 -18.1103 46.5219 -18.1103 15.8417 44.5536 46.5219 44.5536 31.9222 GPRESSAVG: 49181500 -62.711 -16.9164 47.7354 -17.4627 14.3222 43.6412 45.6384 43.537 33.2385 TIMING: 49181500 CPU: 56848.7, 0.00844173/step Wall: 56848.7, 0.00844173/step, 1.91932 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49181500 1864.6982 10407.1412 6860.7675 79.2963 -67748.6038 -642.7957 0.0000 0.0000 21946.8682 -27232.6281 310.1902 -49179.4963 -27065.4020 310.0011 -213.6751 -191.6037 311563.8162 -5.0971 -5.0501 PRESSURE: 49182000 367.175 -68.6361 -112.26 -68.6361 304.547 -138.877 -112.26 -138.877 58.8247 GPRESSURE: 49182000 203.386 -58.9378 -219.764 -31.619 541.491 -273.708 -260.923 3.02872 21.1237 PRESSAVG: 49182000 -20.9766 -24.6837 -9.50573 -24.6837 22.0963 18.5977 -9.50573 18.5977 -19.633 GPRESSAVG: 49182000 -21.5739 -25.4646 -10.372 -23.6706 22.9653 18.129 -10.2401 19.9998 -18.8217 TIMING: 49182000 CPU: 56852.9, 0.00837427/step Wall: 56852.9, 0.00837427/step, 1.90282 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49182000 1869.4692 10430.3325 6863.1764 79.5627 -67882.9096 -499.4189 0.0000 0.0000 21963.8562 -27175.9316 310.4303 -49139.7877 -27015.2078 310.3655 243.5158 255.3337 312523.7091 -6.1711 -5.8101 LDB: ============= START OF LOAD BALANCING ============== 56857.4 LDB: ============== END OF LOAD BALANCING =============== 56857.4 LDB: =============== DONE WITH MIGRATION ================ 56857.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56857.7 LDB: Largest compute 2942 load 0.042714 is 14.2% of average load 0.300402 LDB: Average compute 0.010262 is 3.4% of average load 0.300402 LDB: TIME 56857.7 LOAD: AVG 0.300402 MAX 0.330511 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56857.7 LOAD: AVG 0.300402 MAX 0.330511 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56857.7 LOAD: AVG 0.300402 MAX 0.316851 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56857.7 LDB: =============== DONE WITH MIGRATION ================ 56857.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49182500 368.742 -226.434 -84.0225 -226.434 351.666 183.013 -84.0225 183.013 -46.2903 GPRESSURE: 49182500 384.166 -125.83 -134.164 17.0371 383.022 325.686 -53.0248 86.4836 -61.9984 PRESSAVG: 49182500 15.5951 21.0788 -54.443 21.0788 -50.4169 -11.8664 -54.443 -11.8664 -5.34663 GPRESSAVG: 49182500 15.477 21.8785 -53.8871 21.0402 -51.6037 -10.1696 -55.0201 -13.4642 -4.86422 TIMING: 49182500 CPU: 56857.1, 0.00846369/step Wall: 56857.1, 0.00846369/step, 1.92196 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49182500 1880.8843 10417.2836 6864.6335 79.3232 -67751.0188 -629.8212 0.0000 0.0000 21883.2911 -27255.4244 309.2916 -49138.7154 -27086.0753 309.7245 224.7059 235.0633 311020.1391 -13.3895 -13.6636 PRESSURE: 49183000 -119.948 -433.798 5.69577 -433.798 -176.692 70.4951 5.69577 70.4951 495.599 GPRESSURE: 49183000 -49.676 -446.247 -248.727 -437.661 -105.186 -88.0029 67.0976 -118.937 419.201 PRESSAVG: 49183000 0.176007 -59.5028 -24.215 -59.5028 -13.4297 -14.7277 -24.215 -14.7277 10.9319 GPRESSAVG: 49183000 1.34866 -58.9924 -25.4869 -58.4172 -12.1463 -16.7137 -23.2271 -14.133 10.3894 TIMING: 49183000 CPU: 56861.3, 0.00844129/step Wall: 56861.3, 0.00844129/step, 1.9157 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49183000 1844.7116 10326.6119 6876.6207 78.4567 -67867.8148 -605.5646 0.0000 0.0000 21961.9761 -27385.0026 310.4037 -49346.9787 -27215.3208 310.6469 66.3200 88.1130 310565.2195 -0.7739 -0.1361 PRESSURE: 49183500 254.756 255.078 213.825 255.078 -116.62 -148.676 213.825 -148.676 368.07 GPRESSURE: 49183500 278.775 156.582 143.576 198.592 -1.79638 -222.405 28.5126 -61.5335 319.764 PRESSAVG: 49183500 -87.7275 -10.5006 -36.048 -10.5006 48.5261 2.1126 -36.048 2.1126 -5.93443 GPRESSAVG: 49183500 -87.7775 -11.0004 -36.0675 -12.1754 47.4879 3.77331 -37.2287 2.23942 -5.30664 TIMING: 49183500 CPU: 56865.6, 0.00848285/step Wall: 56865.6, 0.00848284/step, 1.92396 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49183500 1782.2157 10251.2357 6876.4985 86.9545 -67554.9578 -780.9145 0.0000 0.0000 21890.4743 -27448.4935 309.3931 -49338.9678 -27282.0015 308.6906 168.7354 198.9145 311701.7473 -15.0453 -15.1987 LDB: ============= START OF LOAD BALANCING ============== 56870.9 LDB: ============== END OF LOAD BALANCING =============== 56870.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 56870.9 LDB: ============= START OF LOAD BALANCING ============== 56871.2 LDB: Largest compute 2961 load 0.042562 is 14.2% of average load 0.299758 LDB: Average compute 0.010238 is 3.4% of average load 0.299758 LDB: TIME 56871.2 LOAD: AVG 0.299758 MAX 0.329917 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56871.2 LOAD: AVG 0.299758 MAX 0.329917 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56871.2 LOAD: AVG 0.299758 MAX 0.31601 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56871.2 LDB: =============== DONE WITH MIGRATION ================ 56871.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49184000 -740.976 234.236 -17.6153 234.236 360.511 -408.725 -17.6153 -408.725 -128.233 GPRESSURE: 49184000 -534.487 -117.221 27.6867 172.282 218.161 -318.843 56.9002 -426.319 -116.209 PRESSAVG: 49184000 -73.728 -60.5786 -23.1861 -60.5786 24.2105 57.9279 -23.1861 57.9279 -1.45052 GPRESSAVG: 49184000 -73.4138 -59.8361 -23.2115 -59.8238 24.0126 58.1673 -23.0426 57.9548 0.474418 TIMING: 49184000 CPU: 56869.8, 0.00842551/step Wall: 56869.8, 0.00842551/step, 1.90978 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49184000 1826.6471 10386.6206 6854.9601 96.9783 -67591.1800 -805.3769 0.0000 0.0000 21870.4861 -27360.8648 309.1106 -49231.3508 -27192.4743 309.9105 -169.5661 -144.1779 311560.6793 -16.9893 -16.3090 PRESSURE: 49184500 -93.9728 343.5 -77.6436 343.5 563.743 -69.2043 -77.6436 -69.2043 382.92 GPRESSURE: 49184500 -90.6712 320.155 -83.1302 191.173 598.731 -21.3216 -56.0046 45.7701 384.392 PRESSAVG: 49184500 11.0276 -34.2588 -19.6921 -34.2588 23.5715 26.4979 -19.6921 26.4979 33.8189 GPRESSAVG: 49184500 11.7561 -34.887 -20.5337 -35.539 24.349 24.9358 -20.3979 31.6865 32.9384 TIMING: 49184500 CPU: 56874, 0.00840093/step Wall: 56874, 0.00840093/step, 1.90304 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49184500 1858.5068 10249.3829 6877.6780 97.0509 -67893.2086 -494.3370 0.0000 0.0000 21944.7512 -27360.1759 310.1603 -49304.9270 -27186.4658 310.2009 284.2301 297.4837 311361.1682 22.8060 23.0145 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 919.861 -6.45492 476.664 -6.45492 387.443 -31.7704 476.664 -31.7704 -17.2076 GPRESSURE: 49185000 799.021 28.654 293.469 11.3287 551.424 43.1938 210.592 -245.999 -35.2478 PRESSAVG: 49185000 11.5838 -17.4392 48.1969 -17.4392 -9.83451 58.0777 48.1969 58.0777 4.67157 GPRESSAVG: 49185000 10.9203 -18.9126 50.0971 -16.9712 -9.36253 59.5827 48.5771 56.7063 5.02759 TIMING: 49185000 CPU: 56878.2, 0.00842352/step Wall: 56878.2, 0.00842352/step, 1.90699 hours remaining, 3881.890625 MB of memory 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 1860.5701 10402.1246 6865.3963 89.7782 -67818.4096 -672.9030 0.0000 0.0000 22090.1231 -27183.3204 312.2149 -49273.4435 -27007.4067 310.7023 430.0323 438.3990 312017.3308 2.1403 2.1951 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49185000 PRESSURE: 49185500 -182.727 -68.7603 415.443 -68.7603 -285.583 -36.6083 415.443 -36.6083 130.131 GPRESSURE: 49185500 -143.47 28.8683 215.193 -14.6653 -93.6741 -22.8554 393.731 -120.889 -38.4061 PRESSAVG: 49185500 -30.4681 25.5812 -12.1145 25.5812 28.6321 47.2368 -12.1145 47.2368 17.4471 GPRESSAVG: 49185500 -28.5761 26.1116 -12.8111 24.5171 26.3106 48.0706 -10.9855 47.0362 18.3324 TIMING: 49185500 CPU: 56882.4, 0.00838435/step Wall: 56882.4, 0.00838435/step, 1.89696 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49185500 1906.3727 10348.4082 6821.6381 89.4284 -67614.6073 -672.3155 0.0000 0.0000 21976.8807 -27144.1947 310.6144 -49121.0753 -26990.3596 311.7186 -112.7265 -91.8500 311450.7607 5.2037 5.3556 LDB: ============= START OF LOAD BALANCING ============== 56884.4 LDB: ============== END OF LOAD BALANCING =============== 56884.4 LDB: =============== DONE WITH MIGRATION ================ 56884.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56884.7 LDB: Largest compute 3191 load 0.041878 is 13.9% of average load 0.300832 LDB: Average compute 0.010260 is 3.4% of average load 0.300832 LDB: TIME 56884.7 LOAD: AVG 0.300832 MAX 0.324825 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56884.7 LOAD: AVG 0.300832 MAX 0.324825 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56884.7 LOAD: AVG 0.300832 MAX 0.316718 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56884.7 LDB: =============== DONE WITH MIGRATION ================ 56884.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49186000 440.119 -484.449 76.1712 -484.449 761.625 -399.85 76.1712 -399.85 1032.47 GPRESSURE: 49186000 569.098 -399.635 -25.697 -493.428 655.695 -453.087 210.489 -121.22 1047.65 PRESSAVG: 49186000 48.4246 -13.7543 19.7779 -13.7543 8.21381 2.62461 19.7779 2.62461 17.7987 GPRESSAVG: 49186000 47.8243 -14.6392 18.2579 -13.4337 7.15129 4.12289 21.4822 1.81261 16.6785 TIMING: 49186000 CPU: 56886.6, 0.00845317/step Wall: 56886.6, 0.00845316/step, 1.91135 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49186000 1841.4695 10318.6104 6892.3148 86.5475 -67939.8314 -421.8586 0.0000 0.0000 21978.7912 -27243.9567 310.6414 -49222.7479 -27067.7436 312.1149 744.7363 757.4796 311203.8847 24.8124 23.8847 PRESSURE: 49186500 88.2572 -97.0009 16.817 -97.0009 -136.038 510.32 16.817 510.32 107.224 GPRESSURE: 49186500 -8.67502 -117.997 16.37 -146.351 -76.0305 621.771 41.0825 362.889 173.822 PRESSAVG: 49186500 22.7716 -6.71287 -6.12301 -6.71287 43.5523 4.48183 -6.12301 4.48183 20.1976 GPRESSAVG: 49186500 21.4067 -6.90434 -6.72036 -9.1944 44.3937 6.81425 -4.32105 4.06389 20.3791 TIMING: 49186500 CPU: 56890.8, 0.00843531/step Wall: 56890.8, 0.00843531/step, 1.90615 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49186500 1944.5659 10370.1038 6908.9833 82.6212 -67745.0158 -558.6615 0.0000 0.0000 21904.7184 -27092.6847 309.5945 -48997.4031 -26925.1063 311.2759 19.8146 29.7054 311024.7114 28.8405 28.7265 PRESSURE: 49187000 -269.143 120.081 14.0345 120.081 317.017 166.831 14.0345 166.831 148.446 GPRESSURE: 49187000 -174.523 -14.1733 77.4833 23.9323 157.388 152.698 160.719 163.648 166.491 PRESSAVG: 49187000 23.5511 31.9987 6.13356 31.9987 40.7114 51.1425 6.13356 51.1425 33.2743 GPRESSAVG: 49187000 25.7555 31.5846 4.26056 32.8034 42.0875 47.325 7.2929 51.5595 33.3544 TIMING: 49187000 CPU: 56895, 0.00840895/step Wall: 56895, 0.00840895/step, 1.89902 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49187000 1847.6876 10384.4149 6791.7826 73.0106 -67645.5315 -737.3957 0.0000 0.0000 22139.7452 -27146.2863 312.9162 -49286.0315 -26980.6281 311.4097 65.4396 49.7853 310433.2191 32.5123 33.7325 LDB: ============= START OF LOAD BALANCING ============== 56897.8 LDB: ============== END OF LOAD BALANCING =============== 56897.8 LDB: =============== DONE WITH MIGRATION ================ 56897.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56898.2 LDB: Largest compute 128 load 0.041815 is 13.9% of average load 0.300512 LDB: Average compute 0.010257 is 3.4% of average load 0.300512 LDB: TIME 56898.2 LOAD: AVG 0.300512 MAX 0.324941 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56898.2 LOAD: AVG 0.300512 MAX 0.324941 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56898.2 LOAD: AVG 0.300512 MAX 0.31657 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56898.2 LDB: =============== DONE WITH MIGRATION ================ 56898.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49187500 -130.282 55.1493 -286.668 55.1493 211.966 -228.489 -286.668 -228.489 -206.794 GPRESSURE: 49187500 -16.2683 191.36 -159.469 153.617 321.366 -145.541 -229.562 -283.734 -302.963 PRESSAVG: 49187500 27.7862 68.7895 34.7099 68.7895 -24.0091 -39.1102 34.7099 -39.1102 24.4583 GPRESSAVG: 49187500 26.1822 69.2406 36.7923 68.7663 -22.5909 -37.5511 34.6576 -37.4985 22.282 TIMING: 49187500 CPU: 56899.3, 0.0084822/step Wall: 56899.3, 0.0084822/step, 1.91439 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49187500 1827.6244 10306.4318 6824.5755 72.0406 -67719.5963 -576.9126 0.0000 0.0000 21809.8465 -27455.9902 308.2536 -49265.8367 -27283.8342 309.7771 -41.7035 0.7116 310710.3032 9.4118 8.6244 PRESSURE: 49188000 -200.1 98.9945 63.7924 98.9945 127.975 -217.329 63.7924 -217.329 240.679 GPRESSURE: 49188000 -56.14 90.3834 61.4395 293.543 166.562 -319.892 71.8117 -186.612 78.3781 PRESSAVG: 49188000 -71.831 19.9633 20.5339 19.9633 28.1901 -31.6046 20.5339 -31.6046 -23.0176 GPRESSAVG: 49188000 -71.182 18.2539 21.0164 18.2949 28.2523 -33.0817 18.589 -33.5275 -24.0647 TIMING: 49188000 CPU: 56903.5, 0.00842655/step Wall: 56903.5, 0.00842655/step, 1.90066 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49188000 1839.3470 10188.8383 6874.4736 74.9618 -67725.1851 -740.7077 0.0000 0.0000 22020.7566 -27467.5157 311.2345 -49488.2723 -27299.6539 308.9176 56.1848 62.9332 310825.3031 -22.2195 -22.3315 PRESSURE: 49188500 -492.491 -2.3741 -133.591 -2.3741 -341.73 -208.147 -133.591 -208.147 -672.052 GPRESSURE: 49188500 -384.262 127.734 -15.8882 59.8398 -295.014 -126.624 -54.8796 -142.541 -766.369 PRESSAVG: 49188500 -6.08572 29.6408 6.34079 29.6408 -33.4223 -12.7751 6.34079 -12.7751 -6.82451 GPRESSAVG: 49188500 -6.62611 31.166 3.89331 29.7125 -33.501 -11.8565 7.45563 -13.9326 -5.65292 TIMING: 49188500 CPU: 56907.7, 0.00840355/step Wall: 56907.7, 0.00840355/step, 1.8943 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49188500 1861.9895 10475.1856 6768.9175 76.5720 -67811.9582 -686.8285 0.0000 0.0000 22116.8930 -27199.2290 312.5933 -49316.1220 -27029.6013 310.0283 -502.0910 -481.8816 311559.1493 -15.4442 -15.2600 LDB: ============= START OF LOAD BALANCING ============== 56911.3 LDB: ============== END OF LOAD BALANCING =============== 56911.3 LDB: =============== DONE WITH MIGRATION ================ 56911.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56911.7 LDB: Largest compute 1194 load 0.042567 is 14.2% of average load 0.299626 LDB: Average compute 0.010263 is 3.4% of average load 0.299626 LDB: TIME 56911.7 LOAD: AVG 0.299626 MAX 0.327688 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56911.7 LOAD: AVG 0.299626 MAX 0.327688 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56911.7 LOAD: AVG 0.299626 MAX 0.314996 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56911.7 LDB: =============== DONE WITH MIGRATION ================ 56911.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49189000 434.919 -157.133 325.736 -157.133 171.04 110.089 325.736 110.089 -558.371 GPRESSURE: 49189000 379.068 -79.0737 285.853 -169.266 270.869 148.965 133.493 252.688 -489.328 PRESSAVG: 49189000 -44.2646 37.8195 28.4676 37.8195 23.2057 -0.602965 28.4676 -0.602965 -1.91251 GPRESSAVG: 49189000 -43.9868 39.774 28.8507 37.5344 24.475 -1.57618 30.2846 0.938416 -3.40962 TIMING: 49189000 CPU: 56911.9, 0.00841122/step Wall: 56911.9, 0.00841121/step, 1.89486 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49189000 1862.1260 10409.4923 6798.3597 78.5668 -67877.3694 -522.4665 0.0000 0.0000 21897.0368 -27354.2544 309.4859 -49251.2912 -27176.4167 310.6971 15.8627 53.5365 311326.4960 -7.6571 -7.6405 PRESSURE: 49189500 -58.5577 -261.412 21.8328 -261.412 -240.559 -132.502 21.8328 -132.502 268.688 GPRESSURE: 49189500 -61.9899 -331.179 27.0019 -285.007 -222.164 -11.675 233.009 -87.724 336.467 PRESSAVG: 49189500 -68.2407 7.80227 117.66 7.80227 55.3254 5.85748 117.66 5.85748 18.6053 GPRESSAVG: 49189500 -66.9682 7.40118 118.859 10.2335 55.5993 5.1306 119.542 5.87533 19.2128 TIMING: 49189500 CPU: 56916.1, 0.00837324/step Wall: 56916.1, 0.00837324/step, 1.88514 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49189500 1858.1250 10408.6183 6876.4789 80.7571 -68062.1325 -400.0113 0.0000 0.0000 22043.2073 -27194.9573 311.5518 -49238.1646 -27023.4775 311.3267 -10.1427 17.4376 310819.2861 1.8967 2.6146 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 282.095 -9.82754 -168.809 -9.82754 63.8387 292.703 -168.809 292.703 -250.179 GPRESSURE: 49190000 248.302 -146.675 -300.499 -274.716 122.584 224.748 -65.4314 220.697 -216.92 PRESSAVG: 49190000 6.1293 -11.2513 62.0561 -11.2513 -48.1384 11.4734 62.0561 11.4734 -8.18545 GPRESSAVG: 49190000 7.25334 -11.7285 60.3897 -13.5275 -49.2647 11.5991 61.5787 11.9976 -7.02582 TIMING: 49190000 CPU: 56920.3, 0.00846418/step Wall: 56920.3, 0.00846418/step, 1.90444 hours remaining, 3881.890625 MB of memory 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 1820.2310 10451.8181 6899.1023 69.3957 -67941.4441 -626.8742 0.0000 0.0000 21796.4262 -27531.3450 308.0639 -49327.7712 -27361.5810 311.0593 31.9181 51.3219 310512.2991 -16.7315 -16.3457 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49190000 LDB: ============= START OF LOAD BALANCING ============== 56924.8 LDB: ============== END OF LOAD BALANCING =============== 56924.8 LDB: =============== DONE WITH MIGRATION ================ 56924.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56925.2 LDB: Largest compute 248 load 0.039109 is 13.0% of average load 0.300856 LDB: Average compute 0.010273 is 3.4% of average load 0.300856 LDB: TIME 56925.2 LOAD: AVG 0.300856 MAX 0.330831 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56925.2 LOAD: AVG 0.300856 MAX 0.330831 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56925.2 LOAD: AVG 0.300856 MAX 0.317108 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56925.2 LDB: =============== DONE WITH MIGRATION ================ 56925.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49190500 858.365 -317.569 438.511 -317.569 316.695 -124.369 438.511 -124.369 -167.281 GPRESSURE: 49190500 741.5 -317.543 396.865 -248.011 355.549 -1.4081 271.015 -134.187 -50.5122 PRESSAVG: 49190500 54.3706 -10.5162 39.8325 -10.5162 -52.0226 56.3539 39.8325 56.3539 -0.485138 GPRESSAVG: 49190500 53.2338 -8.95375 40.5755 -8.77477 -51.5638 56.7186 40.3904 55.1938 -0.57464 TIMING: 49190500 CPU: 56924.6, 0.00849117/step Wall: 56924.6, 0.00849118/step, 1.90934 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49190500 1840.2416 10415.0340 6869.3926 78.3281 -68029.2968 -478.1456 0.0000 0.0000 22045.7287 -27258.7174 311.5874 -49304.4460 -27079.4640 310.5845 335.9264 348.8457 310502.9100 0.6210 0.3651 PRESSURE: 49191000 -116.273 -183.78 -16.9289 -183.78 -317.678 -127.812 -16.9289 -127.812 101.133 GPRESSURE: 49191000 -100.538 -433.576 -93.4237 -206.652 -225.925 -120.821 131.972 -2.6644 -19.2852 PRESSAVG: 49191000 -18.3528 34.6318 17.3117 34.6318 30.1584 44.8912 17.3117 44.8912 4.30283 GPRESSAVG: 49191000 -16.0699 36.8595 17.8277 34.7502 29.3259 43.8055 17.3834 46.1781 3.50054 TIMING: 49191000 CPU: 56928.8, 0.0084236/step Wall: 56928.8, 0.0084236/step, 1.89297 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49191000 1869.2581 10314.8989 6880.7116 85.8207 -68042.0096 -534.9235 0.0000 0.0000 21921.0366 -27505.2072 309.8251 -49426.2438 -27338.2071 310.4367 -110.9391 -115.2491 311437.7362 5.3695 5.5855 PRESSURE: 49191500 61.2634 136.946 196.832 136.946 -615.75 110.3 196.832 110.3 -224.693 GPRESSURE: 49191500 27.2962 91.9885 203.777 -81.7472 -448.245 20.1577 100.358 -129.229 -319.083 PRESSAVG: 49191500 -14.4149 41.3986 5.68414 41.3986 -22.7579 -7.14146 5.68414 -7.14146 -18.7683 GPRESSAVG: 49191500 -16.0596 40.0075 6.91516 42.5963 -21.5853 -5.27599 5.23599 -7.39347 -17.4149 TIMING: 49191500 CPU: 56933, 0.00844402/step Wall: 56933, 0.00844402/step, 1.89639 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49191500 1906.9150 10284.6411 6888.3691 82.5773 -67884.4540 -673.7500 0.0000 0.0000 21925.9844 -27469.7169 309.8950 -49395.7014 -27303.2413 309.3803 -259.7265 -246.6773 310978.4729 -18.6470 -18.3532 LDB: ============= START OF LOAD BALANCING ============== 56938.3 LDB: ============== END OF LOAD BALANCING =============== 56938.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 56938.3 LDB: ============= START OF LOAD BALANCING ============== 56938.7 LDB: Largest compute 2865 load 0.039350 is 13.1% of average load 0.299913 LDB: Average compute 0.010199 is 3.4% of average load 0.299913 LDB: TIME 56938.7 LOAD: AVG 0.299913 MAX 0.321385 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56938.7 LOAD: AVG 0.299913 MAX 0.321385 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56938.7 LOAD: AVG 0.299913 MAX 0.315613 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56938.7 LDB: =============== DONE WITH MIGRATION ================ 56938.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49192000 -657.852 -97.9794 -47.8498 -97.9794 82.1784 -255.517 -47.8498 -255.517 -491.041 GPRESSURE: 49192000 -422.227 -39.261 83.1411 -288.506 18.612 -90.8691 -18.8725 -407.77 -568.222 PRESSAVG: 49192000 13.799 16.6143 55.2895 16.6143 -31.7469 80.7413 55.2895 80.7413 36.4995 GPRESSAVG: 49192000 13.5681 18.2573 53.6911 16.0668 -31.6005 79.112 56.785 80.5367 36.52 TIMING: 49192000 CPU: 56937.2, 0.00841718/step Wall: 56937.2, 0.00841718/step, 1.88919 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49192000 1898.9841 10334.8327 6885.4242 80.8674 -68323.7803 -421.9714 0.0000 0.0000 21843.4502 -27702.1932 308.7285 -49545.6434 -27538.1204 308.8641 -355.5716 -323.9455 312143.0972 6.1839 6.1625 PRESSURE: 49192500 442.446 229.651 -191.708 229.651 98.4521 165.144 -191.708 165.144 80.3288 GPRESSURE: 49192500 593.959 34.6565 -75.1809 424.629 24.099 92.6351 34.246 290.904 82.6813 PRESSAVG: 49192500 115.217 -13.6965 30.5676 -13.6965 -57.6292 62.5053 30.5676 62.5053 2.0571 GPRESSAVG: 49192500 113.578 -12.5479 33.1354 -13.8506 -56.9794 63.246 30.909 61.6766 1.50159 TIMING: 49192500 CPU: 56941.4, 0.00848441/step Wall: 56941.4, 0.00848441/step, 1.9031 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49192500 1863.3069 10258.0934 6911.6657 75.9959 -67851.7520 -566.3306 0.0000 0.0000 22109.7494 -27199.2713 312.4923 -49309.0207 -27017.4252 309.7463 207.0756 233.5797 309343.4005 19.8815 19.3666 PRESSURE: 49193000 -474.267 80.9586 -44.7324 80.9586 -262.715 153.895 -44.7324 153.895 639.829 GPRESSURE: 49193000 -446.696 84.3721 208.56 134.231 -303.751 98.8732 6.64679 -54.9581 714.707 PRESSAVG: 49193000 51.9759 17.4783 14.2622 17.4783 -92.8873 -2.37133 14.2622 -2.37133 9.01069 GPRESSAVG: 49193000 53.6863 16.8233 14.2643 16.9298 -93.3406 -1.0136 13.7482 -1.84249 8.17811 TIMING: 49193000 CPU: 56945.7, 0.00846287/step Wall: 56945.7, 0.00846287/step, 1.89709 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49193000 1859.2368 10276.2193 6843.4269 80.5147 -68039.5183 -445.7460 0.0000 0.0000 21960.2926 -27465.5739 310.3799 -49425.8666 -27294.3057 310.9134 -32.3842 -11.9133 311286.8613 -10.6336 -10.4921 PRESSURE: 49193500 132.33 -577.782 -417.183 -577.782 -118.989 -137.672 -417.183 -137.672 158.254 GPRESSURE: 49193500 198.514 -287.9 -363.188 -539.803 -16.3524 -161.274 -182.425 138.468 82.2443 PRESSAVG: 49193500 32.3222 -60.0531 64.2119 -60.0531 -50.7604 9.25137 64.2119 9.25137 22.5392 GPRESSAVG: 49193500 32.3269 -60.9259 64.8476 -59.1762 -50.1233 9.33282 65.2969 11.4366 22.7333 TIMING: 49193500 CPU: 56949.9, 0.00843364/step Wall: 56949.9, 0.00843364/step, 1.88937 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49193500 1812.7254 10331.5416 6891.8499 91.5069 -67955.0703 -562.1424 0.0000 0.0000 21905.4505 -27484.1384 309.6048 -49389.5889 -27316.8340 309.6717 57.1982 88.1352 310745.5615 1.3670 1.6457 LDB: ============= START OF LOAD BALANCING ============== 56951.9 LDB: ============== END OF LOAD BALANCING =============== 56951.9 LDB: =============== DONE WITH MIGRATION ================ 56951.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56952.2 LDB: Largest compute 3195 load 0.041687 is 13.9% of average load 0.300273 LDB: Average compute 0.010285 is 3.4% of average load 0.300273 LDB: TIME 56952.2 LOAD: AVG 0.300273 MAX 0.322925 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56952.2 LOAD: AVG 0.300273 MAX 0.322925 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56952.2 LOAD: AVG 0.300273 MAX 0.316753 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56952.2 LDB: =============== DONE WITH MIGRATION ================ 56952.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49194000 328.642 218.675 111.923 218.675 472.738 326.578 111.923 326.578 473.308 GPRESSURE: 49194000 343.738 345.431 -2.83233 161.218 469.327 323.361 -110.174 245.177 547.043 PRESSAVG: 49194000 48.9972 -44.4881 -24.3265 -44.4881 -1.66361 -37.0663 -24.3265 -37.0663 16.777 GPRESSAVG: 49194000 47.2476 -46.9078 -25.7465 -45.3621 -3.39749 -38.1089 -23.5041 -37.0911 16.7122 TIMING: 49194000 CPU: 56954.1, 0.00848303/step Wall: 56954.1, 0.00848303/step, 1.89926 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49194000 1883.7386 10307.5359 6932.6643 80.5851 -67892.2065 -523.1542 0.0000 0.0000 21819.5413 -27391.2955 308.3906 -49210.8367 -27224.5416 309.7127 424.8962 453.3689 310702.8061 21.3702 20.1875 PRESSURE: 49194500 -273.141 46.2629 356.699 46.2629 -205.159 -466.013 356.699 -466.013 97.6037 GPRESSURE: 49194500 -334.124 -30.5198 344.066 267.993 -215.945 -537.032 199.387 -558.302 201.578 PRESSAVG: 49194500 10.2281 -29.5339 17.6917 -29.5339 -1.90214 -48.4588 17.6917 -48.4588 -21.1476 GPRESSAVG: 49194500 8.6528 -28.4676 18.0237 -30.4457 -0.386845 -46.4889 16.1417 -50.1535 -22.0442 TIMING: 49194500 CPU: 56958.4, 0.00848804/step Wall: 56958.4, 0.00848804/step, 1.8992 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49194500 1849.3491 10402.2042 6906.9054 83.2710 -67519.8899 -915.1452 0.0000 0.0000 21954.7076 -27238.5978 310.3010 -49193.3054 -27071.7091 309.9644 -126.8988 -116.1639 311327.0915 -4.2739 -4.5927 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 -249.389 82.3959 159.629 82.3959 171.54 -111.059 159.629 -111.059 -524.542 GPRESSURE: 49195000 -268.863 162.306 241.074 96.1485 39.4884 -29.1088 -86.2348 -7.93268 -399.774 PRESSAVG: 49195000 9.78821 27.4303 36.476 27.4303 -6.37126 -5.62604 36.476 -5.62604 4.3449 GPRESSAVG: 49195000 11.1542 27.0087 38.5133 29.2803 -8.6951 -5.29163 36.2871 -6.48731 3.4266 TIMING: 49195000 CPU: 56962.6, 0.00852887/step Wall: 56962.6, 0.00852887/step, 1.90715 hours remaining, 3881.890625 MB of memory 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 1913.6765 10322.8358 6868.1197 86.8759 -67668.6040 -673.8615 0.0000 0.0000 22040.6628 -27110.2948 311.5158 -49150.9576 -26951.1770 310.1002 -200.7970 -209.7161 311079.9001 2.5873 1.9619 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49195000 LDB: ============= START OF LOAD BALANCING ============== 56965.5 LDB: ============== END OF LOAD BALANCING =============== 56965.5 LDB: =============== DONE WITH MIGRATION ================ 56965.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56965.9 LDB: Largest compute 128 load 0.040958 is 13.7% of average load 0.299153 LDB: Average compute 0.010246 is 3.4% of average load 0.299153 LDB: TIME 56965.9 LOAD: AVG 0.299153 MAX 0.331908 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56965.9 LOAD: AVG 0.299153 MAX 0.331908 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56965.9 LOAD: AVG 0.299153 MAX 0.315377 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56965.9 LDB: =============== DONE WITH MIGRATION ================ 56965.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49195500 45.164 0.62027 -316.395 0.62027 250.843 108.078 -316.395 108.078 -425.005 GPRESSURE: 49195500 109.548 -98.5746 -322.662 -10.1706 286.402 315.846 -399.409 -136.945 -438.094 PRESSAVG: 49195500 35.7973 -15.2329 -36.2487 -15.2329 -13.8355 30.4089 -36.2487 30.4089 10.9617 GPRESSAVG: 49195500 34.549 -17.2349 -36.0412 -16.0331 -14.7928 32.2622 -34.478 31.1765 11.0918 TIMING: 49195500 CPU: 56967, 0.00863227/step Wall: 56967, 0.00863227/step, 1.92907 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49195500 1891.1233 10201.9388 6888.0040 78.9687 -67645.2435 -548.6599 0.0000 0.0000 21977.7781 -27156.0906 310.6271 -49133.8687 -26982.7390 311.4273 -42.9992 -14.0478 310960.7843 10.9745 10.2827 PRESSURE: 49196000 -449.607 222.299 275.262 222.299 12.2707 -377.4 275.262 -377.4 -216.586 GPRESSURE: 49196000 -391.294 130.038 189.055 -6.68533 -4.97789 -394.079 365.457 -151.774 -230.751 PRESSAVG: 49196000 -87.8619 12.776 -20.7049 12.776 71.4586 16.9829 -20.7049 16.9829 -17.2413 GPRESSAVG: 49196000 -87.455 13.1514 -21.754 12.2641 72.0298 18.2042 -22.47 16.0235 -18.329 TIMING: 49196000 CPU: 56971.2, 0.00851394/step Wall: 56971.2, 0.00851394/step, 1.90145 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49196000 1866.7898 10292.7553 6858.1243 83.5100 -67814.1271 -581.2640 0.0000 0.0000 21951.4872 -27342.7244 310.2555 -49294.2116 -27173.9234 310.1465 -217.9743 -209.0076 311915.4486 -11.2148 -11.2514 PRESSURE: 49196500 131.34 -15.5491 242.624 -15.5491 -402.347 334.94 242.624 334.94 565.127 GPRESSURE: 49196500 101.727 51.9529 168.023 57.4368 -220.469 385.849 151.078 218.777 474.745 PRESSAVG: 49196500 -44.2366 -24.7522 36.2426 -24.7522 76.1433 31.0926 36.2426 31.0926 3.7402 GPRESSAVG: 49196500 -42.0315 -24.351 35.3076 -23.9223 77.2838 29.7928 36.7464 30.9175 2.94652 TIMING: 49196500 CPU: 56975.5, 0.00848488/step Wall: 56975.5, 0.00848488/step, 1.89378 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49196500 1851.3086 10223.5521 6929.2822 84.3330 -67774.8943 -546.7832 0.0000 0.0000 21862.7555 -27370.4461 309.0014 -49233.2016 -27195.3675 309.7256 98.0398 118.6677 310601.2529 11.8823 12.7329 LDB: ============= START OF LOAD BALANCING ============== 56979.1 LDB: ============== END OF LOAD BALANCING =============== 56979.1 LDB: =============== DONE WITH MIGRATION ================ 56979.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56979.5 LDB: Largest compute 3191 load 0.039813 is 13.3% of average load 0.300206 LDB: Average compute 0.010247 is 3.4% of average load 0.300206 LDB: TIME 56979.5 LOAD: AVG 0.300206 MAX 0.329889 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56979.5 LOAD: AVG 0.300206 MAX 0.329889 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56979.5 LOAD: AVG 0.300206 MAX 0.316643 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56979.5 LDB: =============== DONE WITH MIGRATION ================ 56979.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49197000 -5.36969 125.388 -194.243 125.388 -71.6092 -45.9069 -194.243 -45.9069 -462.848 GPRESSURE: 49197000 -309.038 -133.6 5.79488 245.383 144.983 -69.2131 -503.273 -49.4903 -362.413 PRESSAVG: 49197000 -48.4713 24.5578 16.9594 24.5578 11.9212 46.4721 16.9594 46.4721 -23.1112 GPRESSAVG: 49197000 -47.4854 23.9661 17.6606 22.6944 11.8758 47.5845 18.1307 48.0867 -22.2207 TIMING: 49197000 CPU: 56979.7, 0.00848833/step Wall: 56979.7, 0.00848833/step, 1.89337 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49197000 1838.5005 10313.2976 6855.8953 82.5998 -67706.2981 -619.1494 0.0000 0.0000 21756.7989 -27478.3555 307.5038 -49235.1544 -27309.8766 309.5148 -179.9423 -175.4892 311007.3917 -19.8871 -19.2768 PRESSURE: 49197500 -342.996 29.3555 159.649 29.3555 -103.543 -276.52 159.649 -276.52 -609.276 GPRESSURE: 49197500 -348.395 -39.1558 288.324 -55.0995 -103.602 -258.066 36.4811 -433.519 -563.062 PRESSAVG: 49197500 43.5881 -2.68211 -19.8607 -2.68211 2.59232 -74.5372 -19.8607 -74.5372 -26.9005 GPRESSAVG: 49197500 42.877 -1.10658 -18.9476 -2.34131 1.38068 -76.0134 -19.0084 -72.9667 -27.3232 TIMING: 49197500 CPU: 56983.9, 0.00846317/step Wall: 56983.9, 0.00846317/step, 1.88658 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49197500 1915.7527 10376.9587 6887.6139 73.0427 -67846.1317 -732.1880 0.0000 0.0000 22003.0509 -27321.9008 310.9843 -49324.9517 -27154.7598 309.6816 -351.9382 -338.3530 310990.3766 6.4266 5.6448 PRESSURE: 49198000 455.81 192.468 -197.693 192.468 591.176 -232.94 -197.693 -232.94 311.495 GPRESSURE: 49198000 335.804 210.922 -293.047 13.0546 665.394 -110.81 -218.353 -370.069 339.729 PRESSAVG: 49198000 -11.7427 9.49726 -66.2552 9.49726 -7.03849 -41.2459 -66.2552 -41.2459 -12.934 GPRESSAVG: 49198000 -11.832 9.89307 -66.7767 8.55411 -5.90993 -41.6401 -66.738 -41.26 -14.7405 TIMING: 49198000 CPU: 56988.1, 0.00840396/step Wall: 56988.1, 0.00840396/step, 1.87222 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49198000 1898.5744 10371.0589 6865.1135 87.7332 -68257.2575 -360.6406 0.0000 0.0000 21930.1026 -27465.3154 309.9532 -49395.4180 -27291.8498 309.8070 452.8270 446.9756 310722.4571 -10.5717 -10.8275 LDB: ============= START OF LOAD BALANCING ============== 56992.6 LDB: ============== END OF LOAD BALANCING =============== 56992.6 LDB: =============== DONE WITH MIGRATION ================ 56992.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56993 LDB: Largest compute 2961 load 0.043916 is 14.6% of average load 0.299812 LDB: Average compute 0.010250 is 3.4% of average load 0.299812 LDB: TIME 56993 LOAD: AVG 0.299812 MAX 0.32403 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 56993 LOAD: AVG 0.299812 MAX 0.32403 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 56993 LOAD: AVG 0.299812 MAX 0.316077 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 56993 LDB: =============== DONE WITH MIGRATION ================ 56993 Info: useSync: 1 useProxySync: 0 PRESSURE: 49198500 -90.4353 295.772 -267.122 295.772 -788.122 -477.928 -267.122 -477.928 258.075 GPRESSURE: 49198500 -3.00721 92.472 -227.837 196.844 -724.946 -638.97 -58.7546 -413.401 197.867 PRESSAVG: 49198500 -15.7812 32.599 -12.4238 32.599 34.3511 27.629 -12.4238 27.629 21.993 GPRESSAVG: 49198500 -15.9044 31.7378 -13.2227 31.455 33.1481 26.9332 -11.0292 28.0215 22.3833 TIMING: 49198500 CPU: 56992.4, 0.00844585/step Wall: 56992.4, 0.00844584/step, 1.88037 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49198500 1891.7746 10364.0208 6867.9279 77.7282 -68364.1263 -430.1562 0.0000 0.0000 21967.0531 -27625.7779 310.4755 -49592.8310 -27453.3306 309.1589 -206.8274 -176.6953 310058.6182 13.5210 13.2090 PRESSURE: 49199000 5.29042 217.673 -98.4416 217.673 -54.669 -254.594 -98.4416 -254.594 42.2158 GPRESSURE: 49199000 116.243 304.633 -137.694 175.293 -61.9679 -128.482 143.604 -265.95 -19.9103 PRESSAVG: 49199000 -14.2836 4.80372 22.1604 4.80372 52.6805 66.7708 22.1604 66.7708 25.7631 GPRESSAVG: 49199000 -14.8188 5.12002 22.9757 4.88714 54.3613 66.3077 22.161 65.6673 25.8071 TIMING: 49199000 CPU: 56996.6, 0.00839135/step Wall: 56996.6, 0.00839135/step, 1.86708 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49199000 1871.6547 10317.8161 6824.7125 74.7752 -68053.3781 -572.9936 0.0000 0.0000 21763.6183 -27773.7948 307.6002 -49537.4131 -27598.1076 309.1869 -2.3876 11.4550 310453.4539 21.3867 21.7832 PRESSURE: 49199500 -63.0142 14.8529 124.671 14.8529 -267.226 160.342 124.671 160.342 -308.449 GPRESSURE: 49199500 -22.0298 30.2616 91.8404 21.9324 -237.837 118.469 271.216 170.656 -335 PRESSAVG: 49199500 -15.3412 -11.2959 65.967 -11.2959 36.9655 5.84985 65.967 5.84985 -17.9293 GPRESSAVG: 49199500 -14.6451 -10.9589 66.6483 -9.64926 37.083 7.27758 67.332 6.39955 -17.9504 TIMING: 49199500 CPU: 57000.8, 0.00844694/step Wall: 57000.8, 0.00844694/step, 1.87827 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49199500 1868.8119 10314.6385 6883.9991 77.8820 -68167.5150 -609.0477 0.0000 0.0000 21728.1620 -27903.0692 307.0991 -49631.2312 -27735.8334 307.1531 -212.8967 -198.2891 311025.3040 1.2317 1.4958 LDB: ============= START OF LOAD BALANCING ============== 57006.1 LDB: ============== END OF LOAD BALANCING =============== 57006.1 LDB: =============== DONE WITH MIGRATION ================ 57006.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57006.4 LDB: Largest compute 1194 load 0.041193 is 13.7% of average load 0.299644 LDB: Average compute 0.010271 is 3.4% of average load 0.299644 LDB: TIME 57006.4 LOAD: AVG 0.299644 MAX 0.320669 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 57006.4 LOAD: AVG 0.299644 MAX 0.320669 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 57006.4 LOAD: AVG 0.299644 MAX 0.315554 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 57006.5 LDB: =============== DONE WITH MIGRATION ================ 57006.5 Info: useSync: 1 useProxySync: 0 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 -83.6373 -64.4415 -70.4218 -64.4415 337.714 203.681 -70.4218 203.681 418.486 GPRESSURE: 49200000 -131.573 -109.802 -71.4499 -93.387 378.304 344.63 -179.581 166.616 498.697 PRESSAVG: 49200000 -49.9597 12.9036 -84.8846 12.9036 67.2749 16.8091 -84.8846 16.8091 3.0611 GPRESSAVG: 49200000 -49.5443 14.3215 -84.6268 11.5713 68.5313 16.9925 -85.9457 16.2102 2.87358 TIMING: 49200000 CPU: 57005, 0.00844828/step Wall: 57005, 0.00844828/step, 1.8774 hours remaining, 3881.890625 MB of memory 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 1863.5280 10420.3486 6879.0837 92.8458 -68367.1421 -345.0946 0.0000 0.0000 22120.8265 -27335.6041 312.6489 -49456.4306 -27159.7896 309.1526 224.1875 248.4759 310809.4551 6.7921 7.2869 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49200000 PRESSURE: 49200500 467.565 258.947 -101.629 258.947 340.404 -123.152 -101.629 -123.152 -274.407 GPRESSURE: 49200500 466.913 359.019 -50.9306 100.977 418.584 15.3963 -274.153 -78.1429 -302.537 PRESSAVG: 49200500 -49.1018 50.1423 -84.4695 50.1423 63.0546 -34.5862 -84.4695 -34.5862 -4.80603 GPRESSAVG: 49200500 -48 51.2175 -83.1785 51.1798 64.6961 -37.0703 -86.7111 -36.2246 -4.71652 TIMING: 49200500 CPU: 57009.4, 0.00870097/step Wall: 57009.4, 0.00870097/step, 1.93234 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49200500 1893.5674 10482.4069 6896.0532 90.5958 -68151.5757 -412.8867 0.0000 0.0000 22117.1594 -27084.6796 312.5970 -49201.8390 -26922.6626 311.2061 177.8540 194.3199 310008.8935 3.0489 3.9932 PRESSURE: 49201000 -369.755 -132.829 90.4189 -132.829 -95.8517 -260.886 90.4189 -260.886 339.969 GPRESSURE: 49201000 -320.612 -48.5946 -35.9051 -321.614 41.8802 -143.822 -128.374 -125.24 265.629 PRESSAVG: 49201000 -52.8969 85.8674 -36.5381 85.8674 58.0288 23.055 -36.5381 23.055 -6.79713 GPRESSAVG: 49201000 -53.0733 83.8724 -37.9335 87.1426 57.6697 23.1573 -36.9651 23.0658 -5.88799 TIMING: 49201000 CPU: 57013.6, 0.00842478/step Wall: 57013.6, 0.00842478/step, 1.86983 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49201000 1868.2573 10371.8448 6888.4427 73.2479 -67567.1274 -716.9327 0.0000 0.0000 21974.8405 -27107.4269 310.5855 -49082.2674 -26940.0691 311.3745 -41.8792 -4.3679 311278.1510 -0.5551 -0.4305 PRESSURE: 49201500 30.4039 -193.501 405.153 -193.501 -288.575 440.233 405.153 440.233 -5.59761 GPRESSURE: 49201500 43.0514 -204.888 384.074 -410.326 -85.171 424.857 383.471 477.237 -142.435 PRESSAVG: 49201500 27.207 37.4544 -14.3401 37.4544 21.0732 -17.9694 -14.3401 -17.9694 -7.17005 GPRESSAVG: 49201500 29.6751 36.2057 -13.2979 35.2259 20.5771 -18.5523 -14.4344 -18.2541 -6.52451 TIMING: 49201500 CPU: 57017.8, 0.00840162/step Wall: 57017.8, 0.00840162/step, 1.86353 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49201500 1911.4461 10406.7159 6866.6272 87.4555 -67676.0011 -679.6804 0.0000 0.0000 21906.3522 -27177.0847 309.6175 -49083.4368 -27006.5223 311.7686 -87.9230 -61.5181 310668.7375 13.7034 14.5759 LDB: ============= START OF LOAD BALANCING ============== 57019.7 LDB: ============== END OF LOAD BALANCING =============== 57019.7 LDB: =============== DONE WITH MIGRATION ================ 57019.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57020.1 LDB: Largest compute 1106 load 0.042116 is 14.0% of average load 0.300149 LDB: Average compute 0.010254 is 3.4% of average load 0.300149 LDB: TIME 57020.1 LOAD: AVG 0.300149 MAX 0.323992 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 57020.1 LOAD: AVG 0.300149 MAX 0.323992 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 57020.1 LOAD: AVG 0.300149 MAX 0.316557 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 57020.1 LDB: =============== DONE WITH MIGRATION ================ 57020.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49202000 246.968 10.3099 -12.266 10.3099 -270.549 -268.58 -12.266 -268.58 298.73 GPRESSURE: 49202000 166.554 57.2321 -81.8529 -178.26 -70.6961 -276.067 66.9171 -247.866 261.139 PRESSAVG: 49202000 -87.0651 -2.20265 -65.4051 -2.20265 24.3369 -1.433 -65.4051 -1.433 14.7931 GPRESSAVG: 49202000 -88.9055 -1.30606 -64.2225 -1.29315 24.5191 -0.448874 -63.3412 -2.52975 16.0585 TIMING: 49202000 CPU: 57022, 0.00843036/step Wall: 57022, 0.00843036/step, 1.86873 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49202000 1884.8915 10335.1736 6816.1909 75.2958 -67779.6803 -629.9011 0.0000 0.0000 22111.1607 -27186.8689 312.5122 -49298.0296 -27016.2479 311.7776 91.7166 118.9989 310703.3822 -15.9784 -16.1093 PRESSURE: 49202500 -126.415 -165.711 277.837 -165.711 161.988 15.601 277.837 15.601 -377.459 GPRESSURE: 49202500 -122.26 -284.953 226.754 3.73172 92.6566 -64.3419 486.897 129.468 -249.778 PRESSAVG: 49202500 -92.3818 -81.0115 13.8599 -81.0115 86.687 -11.3224 13.8599 -11.3224 -8.17764 GPRESSAVG: 49202500 -91.4869 -82.3283 12.2308 -81.0786 88.3419 -11.2739 13.6474 -11.3789 -8.6622 TIMING: 49202500 CPU: 57026.2, 0.00840873/step Wall: 57026.2, 0.00840873/step, 1.86277 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49202500 1904.4555 10470.5890 6802.9443 89.8000 -67783.3098 -625.6335 0.0000 0.0000 22048.6761 -27092.4784 311.6291 -49141.1545 -26919.1710 310.8450 -113.9619 -93.1269 309740.4095 -4.6241 -3.9357 PRESSURE: 49203000 111.972 -97.4894 79.6477 -97.4894 238.777 76.4795 79.6477 76.4795 61.0342 GPRESSURE: 49203000 161.304 -111.725 48.4503 163.494 248.801 28.2017 156.841 329.726 -2.86141 PRESSAVG: 49203000 -58.2154 29.24 -8.69413 29.24 85.9506 -81.2704 -8.69413 -81.2704 4.20048 GPRESSAVG: 49203000 -58.5287 29.6024 -8.64807 27.0208 86.1241 -80.0573 -9.2688 -79.2073 3.18642 TIMING: 49203000 CPU: 57030.4, 0.00846717/step Wall: 57030.4, 0.00846717/step, 1.87454 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49203000 1843.5572 10382.9359 6948.4189 89.5396 -67680.4961 -750.4403 0.0000 0.0000 21828.3887 -27338.0960 308.5156 -49166.4847 -27174.2727 310.5144 137.2612 135.7481 310710.3695 10.6452 10.2606 LDB: ============= START OF LOAD BALANCING ============== 57033.2 LDB: ============== END OF LOAD BALANCING =============== 57033.2 LDB: =============== DONE WITH MIGRATION ================ 57033.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57033.6 LDB: Largest compute 586 load 0.039916 is 13.3% of average load 0.300411 LDB: Average compute 0.010262 is 3.4% of average load 0.300411 LDB: TIME 57033.6 LOAD: AVG 0.300411 MAX 0.327683 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 57033.6 LOAD: AVG 0.300411 MAX 0.327683 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 57033.6 LOAD: AVG 0.300411 MAX 0.316844 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 57033.6 LDB: =============== DONE WITH MIGRATION ================ 57033.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49203500 5.37434 -105.862 340.751 -105.862 720.292 -122.037 340.751 -122.037 -320.865 GPRESSURE: 49203500 49.1018 75.5044 169.085 -132.314 609.962 -223.444 396.678 -77.981 -205.551 PRESSAVG: 49203500 -53.7588 8.26655 -16.5729 8.26655 77.6951 39.3595 -16.5729 39.3595 -27.3538 GPRESSAVG: 49203500 -53.9484 8.24529 -15.6812 10.6427 76.0889 39.5948 -15.7 39.3722 -25.8781 TIMING: 49203500 CPU: 57034.6, 0.00845806/step Wall: 57034.6, 0.00845807/step, 1.87135 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49203500 1870.2447 10228.3255 6896.8122 87.5068 -67603.0942 -804.2126 0.0000 0.0000 22010.1695 -27314.2482 311.0849 -49324.4176 -27147.0581 309.4355 134.9339 151.1709 310652.3448 -1.1392 -1.2459 PRESSURE: 49204000 -283.789 -227.205 7.2672 -227.205 -538.005 106.729 7.2672 106.729 199.463 GPRESSURE: 49204000 -267.496 -139.714 -51.2288 -186.541 -356.82 46.7394 -77.5579 93.9739 90.501 PRESSAVG: 49204000 -22.1842 48.1981 -8.18815 48.1981 22.0503 7.24292 -8.18815 7.24293 -27.887 GPRESSAVG: 49204000 -23.8556 47.9422 -8.28968 47.1097 22.1646 8.60768 -7.82729 8.14936 -27.3494 TIMING: 49204000 CPU: 57038.9, 0.00844073/step Wall: 57038.9, 0.00844073/step, 1.86634 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49204000 1846.2946 10308.2454 6907.7515 76.6884 -67594.0937 -684.7400 0.0000 0.0000 21913.7167 -27226.1370 309.7216 -49139.8537 -27042.8187 311.0189 -207.4436 -177.9384 311556.1113 -9.3403 -9.6801 PRESSURE: 49204500 -428.958 198.721 123.454 198.721 164.758 -3.84149 123.454 -3.84149 -145.135 GPRESSURE: 49204500 -417.026 306.61 151.48 68.2512 126.122 -18.4391 141.882 6.57866 -62.8018 PRESSAVG: 49204500 -53.1405 23.7944 14.7745 23.7944 2.57265 59.5497 14.7745 59.5497 26.9875 GPRESSAVG: 49204500 -51.8855 22.7642 14.6857 23.0857 2.83219 61.2363 13.6456 58.9263 26.095 TIMING: 49204500 CPU: 57043.1, 0.00844538/step Wall: 57043.1, 0.00844538/step, 1.86619 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49204500 1873.5086 10380.8490 6908.2226 80.7032 -67903.6074 -469.9685 0.0000 0.0000 21853.0710 -27277.2215 308.8645 -49130.2925 -27112.1170 309.6713 -136.4453 -117.9018 311489.0730 -7.8601 -7.6528 LDB: ============= START OF LOAD BALANCING ============== 57046.8 LDB: ============== END OF LOAD BALANCING =============== 57046.8 LDB: =============== DONE WITH MIGRATION ================ 57046.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57047.1 LDB: Largest compute 2970 load 0.041131 is 13.7% of average load 0.300740 LDB: Average compute 0.010271 is 3.4% of average load 0.300740 LDB: TIME 57047.1 LOAD: AVG 0.30074 MAX 0.324807 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 57047.1 LOAD: AVG 0.30074 MAX 0.324807 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 57047.1 LOAD: AVG 0.30074 MAX 0.316739 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 57047.1 LDB: =============== DONE WITH MIGRATION ================ 57047.1 Info: useSync: 1 useProxySync: 0 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 76.7225 -6.98191 339.395 -6.98191 -492.104 -123.009 339.395 -123.009 436.318 GPRESSURE: 49205000 -116.66 -84.696 263.3 16.3953 -124.237 -172.741 196.672 -290.458 472.085 PRESSAVG: 49205000 -26.8072 16.2805 78.2741 16.2805 72.6914 19.8908 78.2741 19.8908 -22.5175 GPRESSAVG: 49205000 -26.8584 20.7279 76.2507 17.7863 73.1424 18.4643 77.3796 19.312 -22.6266 TIMING: 49205000 CPU: 57047.4, 0.00855974/step Wall: 57047.4, 0.00855974/step, 1.89028 hours remaining, 3881.890625 MB of memory 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 1890.2820 10341.7958 6910.2416 81.9673 -68134.9877 -510.3231 0.0000 0.0000 21770.4259 -27650.5981 307.6964 -49421.0240 -27472.2280 309.5700 6.9789 77.0626 308877.6364 7.7889 7.8858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49205000 PRESSURE: 49205500 163.495 169.296 -373.35 169.296 -205.648 20.5215 -373.35 20.5215 -353.157 GPRESSURE: 49205500 193.073 261.507 -277.301 165.971 -88.4343 150.591 -328.142 18.6031 -363.831 PRESSAVG: 49205500 -28.2362 -33.7575 -34.7969 -33.7575 -19.8765 -36.48 -34.7969 -36.48 8.37599 GPRESSAVG: 49205500 -26.6911 -32.963 -33.4634 -32.8792 -21.0555 -37.1325 -34.7297 -37.6858 7.36538 TIMING: 49205500 CPU: 57051.6, 0.00843323/step Wall: 57051.6, 0.00843323/step, 1.86117 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49205500 1870.8195 10332.2916 6854.9607 78.7176 -67926.2464 -722.1937 0.0000 0.0000 21972.0975 -27539.5531 310.5468 -49511.6507 -27377.2479 308.9543 -131.7699 -86.3973 308554.0255 -13.2456 -13.4604 PRESSURE: 49206000 -387.125 -128.987 236.054 -128.987 -366.842 6.0634 236.054 6.0634 -590.551 GPRESSURE: 49206000 -483.603 -183.268 204.388 -244.345 -287.23 152.628 146.003 -104.709 -471.85 PRESSAVG: 49206000 -34.3655 -11.0467 -42.417 -11.0467 -4.83041 -61.1748 -42.417 -61.1748 -8.3479 GPRESSAVG: 49206000 -33.7517 -11.6151 -40.8845 -10.9045 -7.81423 -62.212 -41.2471 -61.0264 -8.1322 TIMING: 49206000 CPU: 57055.8, 0.00848187/step Wall: 57055.8, 0.00848187/step, 1.87072 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49206000 1933.4060 10388.3056 6822.5843 74.3326 -67960.0741 -625.5344 0.0000 0.0000 21886.3329 -27480.6471 309.3346 -49366.9800 -27315.2743 309.7076 -448.1725 -414.2275 309757.8996 -15.8479 -16.5660 LDB: ============= START OF LOAD BALANCING ============== 57060.3 LDB: ============== END OF LOAD BALANCING =============== 57060.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 57060.3 LDB: ============= START OF LOAD BALANCING ============== 57060.7 LDB: Largest compute 98 load 0.042653 is 14.2% of average load 0.301079 LDB: Average compute 0.010289 is 3.4% of average load 0.301079 LDB: TIME 57060.7 LOAD: AVG 0.301079 MAX 0.331595 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 57060.7 LOAD: AVG 0.301079 MAX 0.331595 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 57060.7 LOAD: AVG 0.301079 MAX 0.317345 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 57060.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 57060.7 PRESSURE: 49206500 -207.882 -54.9375 204.284 -54.9375 -220.043 -546.473 204.284 -546.473 -358.625 GPRESSURE: 49206500 -244.02 -60.9267 330.283 -294.822 -250.507 -661.355 -2.84226 -283.734 -238.193 PRESSAVG: 49206500 -11.7546 25.4946 -21.2388 25.4946 20.7929 -2.61491 -21.2388 -2.61491 -21.9072 GPRESSAVG: 49206500 -10.8363 27.5058 -20.0444 23.6209 17.4938 -3.38709 -20.1136 -4.18787 -21.3304 TIMING: 49206500 CPU: 57060.1, 0.00846245/step Wall: 57060.1, 0.00846245/step, 1.86526 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49206500 1872.9315 10295.8287 6849.6947 90.5837 -67970.0702 -541.1081 0.0000 0.0000 21892.8174 -27509.3224 309.4262 -49402.1398 -27331.7708 309.3989 -262.1835 -244.2400 310602.3862 -4.2896 -4.8910 PRESSURE: 49207000 -236.426 447.044 16.379 447.044 -313.58 -158.193 16.379 -158.193 -89.6228 GPRESSURE: 49207000 -350.727 452.626 -80.8841 190.855 -151.973 -86.138 -36.2024 -58.554 -51.8848 PRESSAVG: 49207000 60.7088 18.105 -15.2547 18.105 0.297764 -0.572091 -15.2547 -0.572091 19.1621 GPRESSAVG: 49207000 59.9408 19.6821 -16.1921 21.5649 0.470916 -0.00667555 -16.9041 1.48679 19.7295 TIMING: 49207000 CPU: 57064.3, 0.00838721/step Wall: 57064.3, 0.00838722/step, 1.84752 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49207000 1850.7095 10330.7892 6857.2639 88.9063 -67848.4819 -571.2804 0.0000 0.0000 21779.5865 -27512.5068 307.8259 -49292.0933 -27348.9702 309.4521 -213.2096 -184.8617 310669.0071 26.7229 26.7137 PRESSURE: 49207500 -104.306 -12.0473 114.555 -12.0473 55.9971 550.337 114.555 550.337 267.588 GPRESSURE: 49207500 -102.211 -245.405 26.7483 -167.867 270.496 549.399 153.514 348.177 84.5526 PRESSAVG: 49207500 -15.9451 23.5553 -42.4717 23.5553 -1.36083 62.3299 -42.4717 62.3299 -39.1017 GPRESSAVG: 49207500 -17.1673 22.0832 -42.7774 25.2375 -1.94411 61.3104 -40.9489 62.2263 -39.0922 TIMING: 49207500 CPU: 57068.5, 0.00851069/step Wall: 57068.5, 0.00851069/step, 1.87353 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49207500 1856.3377 10405.0936 6880.4893 78.2527 -67894.1902 -601.4463 0.0000 0.0000 21783.7054 -27491.7578 307.8841 -49275.4632 -27327.2630 309.1702 73.0930 84.2792 310423.2284 -18.8025 -19.4012 LDB: ============= START OF LOAD BALANCING ============== 57073.9 LDB: ============== END OF LOAD BALANCING =============== 57073.9 LDB: =============== DONE WITH MIGRATION ================ 57073.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57074.2 LDB: Largest compute 2970 load 0.043369 is 14.4% of average load 0.301422 LDB: Average compute 0.010315 is 3.4% of average load 0.301422 LDB: TIME 57074.2 LOAD: AVG 0.301422 MAX 0.324894 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 57074.2 LOAD: AVG 0.301422 MAX 0.324894 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 57074.2 LOAD: AVG 0.301422 MAX 0.317689 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 57074.2 LDB: =============== DONE WITH MIGRATION ================ 57074.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49208000 -347.759 60.1174 236.621 60.1174 -18.5493 -53.5486 236.621 -53.5486 -601.381 GPRESSURE: 49208000 -296.923 -89.5595 206.2 -44.3568 34.8352 -103.077 81.7622 37.0989 -664.121 PRESSAVG: 49208000 -41.9587 14.5565 54.8869 14.5565 46.8645 21.7937 54.8869 21.7937 -9.14403 GPRESSAVG: 49208000 -43.7462 16.2244 53.5426 12.9891 47.5733 19.3699 55.8226 21.7927 -9.70303 TIMING: 49208000 CPU: 57072.8, 0.00852396/step Wall: 57072.8, 0.00852396/step, 1.87527 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49208000 1813.1226 10356.9478 6874.2164 95.4864 -67776.2511 -786.0833 0.0000 0.0000 21947.1936 -27475.3674 310.1948 -49422.5610 -27322.9952 310.1364 -322.5629 -308.7361 309674.0981 -1.4127 -1.9586 PRESSURE: 49208500 -189.843 172.713 100.757 172.713 -368.221 -178.141 100.757 -178.141 213.19 GPRESSURE: 49208500 -192.269 433.529 124.017 -44.8542 -282.802 -179.652 -55.7712 -173.936 187.595 PRESSAVG: 49208500 -3.28263 -20.2214 -13.7955 -20.2214 0.717876 -27.5158 -13.7955 -27.5158 -12.2016 GPRESSAVG: 49208500 -2.50869 -19.2639 -12.4802 -21.6733 -0.131837 -25.786 -14.9297 -26.5712 -12.7266 TIMING: 49208500 CPU: 57077, 0.00845515/step Wall: 57077, 0.00845515/step, 1.85896 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49208500 1892.7378 10357.5805 6910.5148 86.7589 -67731.6790 -818.2596 0.0000 0.0000 21809.5458 -27492.8007 308.2493 -49302.3465 -27315.8096 308.8763 -114.9579 -95.8253 309605.0479 -4.9221 -5.1224 PRESSURE: 49209000 322.611 -38.8937 252.839 -38.8937 315.353 -370.661 252.839 -370.661 442.139 GPRESSURE: 49209000 234.739 32.4276 253.732 -55.9115 445.833 -242.25 297.982 -347.825 485.886 PRESSAVG: 49209000 -41.6017 25.7962 -3.31606 25.7962 79.4741 -2.90698 -3.31606 -2.90698 4.40642 GPRESSAVG: 49209000 -41.044 25.49 -2.68025 26.3554 80.8122 -4.64401 -3.37928 -4.51928 4.1128 TIMING: 49209000 CPU: 57081.2, 0.00846284/step Wall: 57081.2, 0.00846284/step, 1.85947 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49209000 1879.6829 10335.0733 6889.5473 76.6133 -68112.4895 -615.1377 0.0000 0.0000 21660.7610 -27885.9493 306.1464 -49546.7104 -27711.5364 309.3871 360.0342 388.8193 309541.9533 14.0930 14.6270 PRESSURE: 49209500 -257.287 280.363 -238.527 280.363 192.251 143.329 -238.527 143.329 -346.727 GPRESSURE: 49209500 -85.5553 313.56 -167.092 265.151 184.681 247.874 -318.768 -127.376 -405.084 PRESSAVG: 49209500 -5.91771 12.6335 25.0858 12.6335 97.2676 -39.7299 25.0858 -39.7299 2.69255 GPRESSAVG: 49209500 -4.27562 13.0104 24.9505 13.7899 95.448 -39.7123 24.2611 -38.1085 3.39428 TIMING: 49209500 CPU: 57085.5, 0.00845558/step Wall: 57085.5, 0.00845557/step, 1.8567 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49209500 1878.5561 10239.3720 6924.1924 82.0219 -67957.8477 -635.3131 0.0000 0.0000 21722.9630 -27746.0553 307.0256 -49469.0183 -27576.6610 307.7276 -137.2545 -101.9863 310528.7510 31.3475 31.5222 LDB: ============= START OF LOAD BALANCING ============== 57087.4 LDB: ============== END OF LOAD BALANCING =============== 57087.4 LDB: =============== DONE WITH MIGRATION ================ 57087.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57087.8 LDB: Largest compute 1260 load 0.040004 is 13.3% of average load 0.301508 LDB: Average compute 0.010283 is 3.4% of average load 0.301508 LDB: TIME 57087.8 LOAD: AVG 0.301508 MAX 0.327475 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 57087.8 LOAD: AVG 0.301508 MAX 0.327475 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 57087.8 LOAD: AVG 0.301508 MAX 0.317861 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 57087.8 LDB: =============== DONE WITH MIGRATION ================ 57087.8 Info: useSync: 1 useProxySync: 0 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 -6.13913 -13.8904 226.579 -13.8904 -170.029 78.2539 226.579 78.2539 -420.575 GPRESSURE: 49210000 46.5458 -67.9213 232.255 -56.4937 -212.463 -20.8187 177.352 58.732 -356.439 PRESSAVG: 49210000 -70.5318 0.848844 -38.0132 0.848844 27.5667 -8.4294 -38.0132 -8.4294 -3.82741 GPRESSAVG: 49210000 -70.5247 -0.421091 -38.254 1.88308 28.9316 -8.75903 -38.9578 -11.0888 -7.41594 TIMING: 49210000 CPU: 57089.7, 0.00849986/step Wall: 57089.7, 0.00849987/step, 1.86525 hours remaining, 3881.890625 MB of memory 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 1823.5596 10352.6772 6838.4071 83.7296 -68200.8372 -544.0720 0.0000 0.0000 21834.8760 -27811.6596 308.6073 -49646.5356 -27634.7510 307.9979 -198.9141 -174.1185 310662.5757 -15.5975 -16.3363 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49210000 PRESSURE: 49210500 155.621 -160.996 -33.5306 -160.996 521.674 -220.371 -33.5306 -220.371 90.6504 GPRESSURE: 49210500 182.8 -170.781 -33.1806 -26.3084 559.701 -409.181 -46.003 -349.997 112.004 PRESSAVG: 49210500 -49.7519 5.97066 -30.8041 5.97066 11.9954 14.6085 -30.8041 14.6085 -15.598 GPRESSAVG: 49210500 -51.404 5.47429 -31.5037 7.46961 13.0958 15.2146 -26.9717 14.0375 -15.4919 TIMING: 49210500 CPU: 57093.9, 0.00844791/step Wall: 57093.9, 0.00844791/step, 1.85267 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49210500 1869.7626 10386.7085 6825.9451 85.2189 -67706.4294 -683.7992 0.0000 0.0000 21772.9487 -27449.6448 307.7321 -49222.5935 -27280.3395 309.1256 255.9818 284.8352 310751.6190 -17.7848 -17.9334 PRESSURE: 49211000 -197.784 -201.857 296.578 -201.857 -226.261 133.645 296.578 133.645 -726.467 GPRESSURE: 49211000 -73.8237 -131.786 224.429 -221.392 -289.056 226.018 91.0445 -45.7862 -757.003 PRESSAVG: 49211000 -88.3848 -46.903 23.0499 -46.903 27.6713 -5.99604 23.0499 -5.99604 5.21304 GPRESSAVG: 49211000 -86.9195 -44.815 23.0077 -49.9469 27.1796 -6.78549 23.4818 -6.88588 6.34127 TIMING: 49211000 CPU: 57098.1, 0.00840077/step Wall: 57098.1, 0.00840077/step, 1.84117 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49211000 1903.3864 10392.2914 6846.3974 72.9384 -68113.9052 -472.8411 0.0000 0.0000 21923.4472 -27448.2855 309.8592 -49371.7327 -27278.0606 309.6409 -383.5044 -373.2944 310955.5648 -18.5001 -17.7995 LDB: ============= START OF LOAD BALANCING ============== 57100.9 LDB: ============== END OF LOAD BALANCING =============== 57100.9 LDB: =============== DONE WITH MIGRATION ================ 57100.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57101.3 LDB: Largest compute 103 load 0.042877 is 14.2% of average load 0.301239 LDB: Average compute 0.010291 is 3.4% of average load 0.301239 LDB: TIME 57101.3 LOAD: AVG 0.301239 MAX 0.323704 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 57101.3 LOAD: AVG 0.301239 MAX 0.323704 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 57101.3 LOAD: AVG 0.301239 MAX 0.317738 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 57101.3 LDB: =============== DONE WITH MIGRATION ================ 57101.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49211500 198.672 -219.821 166.77 -219.821 350.649 -154.776 166.77 -154.776 187.183 GPRESSURE: 49211500 198.39 -325.237 147.686 -77.5913 429.49 -373.653 49.0479 -58.5761 112.089 PRESSAVG: 49211500 -61.5174 -15.1764 -38.0714 -15.1764 86.9516 -10.4106 -38.0714 -10.4106 -13.9776 GPRESSAVG: 49211500 -62.665 -14.3972 -37.3934 -14.449 86.7262 -10.9988 -38.7604 -10.691 -14.7089 TIMING: 49211500 CPU: 57102.3, 0.00841963/step Wall: 57102.3, 0.00841963/step, 1.84413 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49211500 1813.4189 10310.4841 6879.5156 78.7190 -68174.9937 -431.4130 0.0000 0.0000 21824.3722 -27699.8968 308.4589 -49524.2690 -27533.5219 309.1279 245.5013 246.6566 310355.0641 3.8189 3.1175 PRESSURE: 49212000 621.655 -244.152 110.02 -244.152 258.086 -242.937 110.02 -242.937 -37.5002 GPRESSURE: 49212000 616.714 -306.45 -102.242 -190.908 301.132 -219.151 137.149 44.2783 -49.2534 PRESSAVG: 49212000 -56.4208 2.23357 22.7958 2.23357 71.7472 -64.1612 22.7958 -64.1612 -11.0883 GPRESSAVG: 49212000 -55.4764 1.75604 21.8822 2.59472 72.0852 -63.1354 23.7664 -64.385 -9.81566 TIMING: 49212000 CPU: 57106.5, 0.00840066/step Wall: 57106.5, 0.00840066/step, 1.83881 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49212000 1856.5076 10322.3292 6825.7254 74.3840 -68218.6220 -429.8193 0.0000 0.0000 21827.3239 -27742.1713 308.5006 -49569.4952 -27561.2717 309.2522 280.7471 289.5309 310819.3336 1.4127 2.2644 PRESSURE: 49212500 -77.1624 -20.5314 -318.793 -20.5314 -411.183 364.854 -318.793 364.854 657.784 GPRESSURE: 49212500 -119.118 -283.562 -288.149 169.212 -258.612 437.915 -194.38 263.235 602.766 PRESSAVG: 49212500 -51.8353 -29.8301 -27.0156 -29.8301 68.4396 13.9183 -27.0156 13.9183 -31.8485 GPRESSAVG: 49212500 -50.9462 -31.8339 -25.0913 -28.9122 70.555 15.4975 -28.6782 13.5994 -32.4084 TIMING: 49212500 CPU: 57110.7, 0.0083986/step Wall: 57110.7, 0.0083986/step, 1.83719 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49212500 1862.0068 10291.2242 6814.9281 72.6896 -67927.8499 -521.1693 0.0000 0.0000 21913.9936 -27494.1768 309.7255 -49408.1704 -27321.1907 308.2999 56.4795 75.0120 310597.6155 -5.0814 -4.2665 LDB: ============= START OF LOAD BALANCING ============== 57114.4 LDB: ============== END OF LOAD BALANCING =============== 57114.4 LDB: =============== DONE WITH MIGRATION ================ 57114.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57114.7 LDB: Largest compute 1378 load 0.041879 is 13.9% of average load 0.301093 LDB: Average compute 0.010293 is 3.4% of average load 0.301093 LDB: TIME 57114.7 LOAD: AVG 0.301093 MAX 0.332582 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 57114.7 LOAD: AVG 0.301093 MAX 0.332582 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 57114.7 LOAD: AVG 0.301093 MAX 0.31726 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 57114.7 LDB: =============== DONE WITH MIGRATION ================ 57114.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49213000 -1072.02 268.111 -199.342 268.111 159.985 187.747 -199.342 187.747 -766.902 GPRESSURE: 49213000 -950.619 143.834 -176.963 203.159 -95.7461 220.332 -165.663 134.918 -612.431 PRESSAVG: 49213000 55.0821 -17.674 -8.95709 -17.674 -1.21316 41.2493 -8.95709 41.2493 -4.51363 GPRESSAVG: 49213000 51.479 -17.8089 -11.4029 -17.6834 -1.13943 40.0308 -9.05866 44.0198 -3.654 TIMING: 49213000 CPU: 57115, 0.00843821/step Wall: 57115, 0.00843821/step, 1.84469 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49213000 1898.2225 10296.4023 6860.8998 88.9027 -67634.4201 -706.5693 0.0000 0.0000 21897.7874 -27298.7748 309.4965 -49196.5621 -27118.7332 310.1023 -559.6452 -552.9321 311311.5488 16.4518 15.5618 PRESSURE: 49213500 -477.345 -48.721 -10.6529 -48.721 -57.7947 -27.7431 -10.6529 -27.7431 -334.045 GPRESSURE: 49213500 -169.589 -185.277 -38.4773 -116.154 -154.723 -22.4524 -65.4478 41.5556 -494.466 PRESSAVG: 49213500 -15.9918 -35.0606 71.4192 -35.0606 26.9051 -0.0112132 71.4192 -0.0112132 -0.997268 GPRESSAVG: 49213500 -17.1221 -34.0771 70.9368 -36.606 25.3373 1.68453 68.6499 -0.337903 0.189631 TIMING: 49213500 CPU: 57119.2, 0.00839586/step Wall: 57119.2, 0.00839586/step, 1.83426 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49213500 1903.0642 10317.2636 6859.6277 73.7706 -67995.6735 -637.4467 0.0000 0.0000 21981.4815 -27497.9127 310.6794 -49479.3941 -27323.8619 310.2080 -289.7281 -272.9260 311368.2894 3.3054 2.8016 PRESSURE: 49214000 -698.006 330.704 -80.4806 330.704 19.9516 -181.089 -80.4806 -181.089 257.376 GPRESSURE: 49214000 -653.39 10.2093 -6.36426 382.218 129.465 -175.768 88.0919 -251.537 122.583 PRESSAVG: 49214000 15.8189 16.9131 -41.9227 16.9131 9.19449 -38.3369 -41.9227 -38.3369 32.6026 GPRESSAVG: 49214000 14.2476 18.3103 -40.3469 17.2641 10.2496 -36.6551 -41.4459 -37.6637 32.1636 TIMING: 49214000 CPU: 57123.4, 0.0084166/step Wall: 57123.4, 0.0084166/step, 1.83763 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49214000 1895.8485 10365.2898 6912.2531 76.2763 -68154.1737 -383.2071 0.0000 0.0000 21866.4608 -27421.2523 309.0537 -49287.7131 -27257.4371 309.1747 -140.2264 -133.7806 310886.0897 19.2053 18.8870 LDB: ============= START OF LOAD BALANCING ============== 57127.8 LDB: ============== END OF LOAD BALANCING =============== 57127.8 LDB: =============== DONE WITH MIGRATION ================ 57127.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57128.2 LDB: Largest compute 1282 load 0.040513 is 13.5% of average load 0.300151 LDB: Average compute 0.010240 is 3.4% of average load 0.300151 LDB: TIME 57128.2 LOAD: AVG 0.300151 MAX 0.318354 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 57128.2 LOAD: AVG 0.300151 MAX 0.318354 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 57128.2 LOAD: AVG 0.300151 MAX 0.316365 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 57128.2 LDB: =============== DONE WITH MIGRATION ================ 57128.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49214500 -197.688 -246.7 111.208 -246.7 -246.408 -121.088 111.208 -121.088 -52.7095 GPRESSURE: 49214500 -199.538 -79.5221 51.9219 -53.8452 -49.2899 -107.012 340.302 -93.7726 -155.695 PRESSAVG: 49214500 -59.3354 27.9903 30.2602 27.9903 65.3787 -114.469 30.2602 -114.469 -6.55156 GPRESSAVG: 49214500 -59.548 25.0287 27.7508 27.2472 65.5547 -114.266 30.8584 -116.173 -7.9536 TIMING: 49214500 CPU: 57127.6, 0.00838622/step Wall: 57127.6, 0.00838622/step, 1.82983 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49214500 1942.0286 10413.1768 6903.4714 79.1339 -67921.9602 -567.3779 0.0000 0.0000 22123.4181 -27028.1092 312.6855 -49151.5274 -26855.3785 310.3714 -165.6017 -134.8410 309889.2483 -0.1694 -0.6490 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 355.802 50.3692 266.877 50.3692 -420.094 29.2991 266.877 29.2991 -305.404 GPRESSURE: 49215000 159.446 67.7593 136.023 136.836 -348.566 -11.5441 126.223 -80.1287 -213.955 PRESSAVG: 49215000 -53.1591 -84.4301 19.2867 -84.4301 114.297 32.2142 19.2867 32.2142 22.0614 GPRESSAVG: 49215000 -53.3622 -82.3418 20.0364 -82.5586 112.673 33.3286 18.06 32.21 21.5303 TIMING: 49215000 CPU: 57131.8, 0.00846594/step Wall: 57131.8, 0.00846594/step, 1.84605 hours remaining, 3881.890625 MB of memory 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 1937.7265 10371.4118 6835.1816 78.5209 -67702.9115 -583.1933 0.0000 0.0000 22137.1807 -26926.0834 312.8800 -49063.2640 -26761.6345 312.2051 -123.2319 -134.3583 311655.0904 27.7331 26.9472 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49215000 PRESSURE: 49215500 -131.426 -234.567 184.879 -234.567 -169.05 5.46197 184.879 5.46197 177.602 GPRESSURE: 49215500 74.2775 -187.566 354.453 -278.422 -374.149 -64.1155 6.43857 -164.651 288.897 PRESSAVG: 49215500 -77.9791 -56.0777 18.3824 -56.0777 81.8555 6.92017 18.3824 6.92017 20.0507 GPRESSAVG: 49215500 -77.9762 -55.9927 18.3304 -54.339 82.4308 6.58911 17.8043 5.70456 20.4271 TIMING: 49215500 CPU: 57136.2, 0.00874778/step Wall: 57136.2, 0.00874778/step, 1.90629 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49215500 1877.5079 10403.6453 6850.3363 94.2180 -68109.7099 -390.6706 0.0000 0.0000 21935.8423 -27338.8306 310.0343 -49274.6729 -27169.5534 310.6349 -40.9583 -3.6581 311133.7773 7.9757 8.2939 LDB: ============= START OF LOAD BALANCING ============== 57141.5 LDB: ============== END OF LOAD BALANCING =============== 57141.5 LDB: =============== DONE WITH MIGRATION ================ 57141.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57141.9 LDB: Largest compute 1260 load 0.042058 is 14.0% of average load 0.300758 LDB: Average compute 0.010260 is 3.4% of average load 0.300758 LDB: TIME 57141.9 LOAD: AVG 0.300758 MAX 0.328777 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 57141.9 LOAD: AVG 0.300758 MAX 0.328777 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 57141.9 LOAD: AVG 0.300758 MAX 0.317158 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 57141.9 LDB: =============== DONE WITH MIGRATION ================ 57141.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49216000 475.363 -364.514 146.607 -364.514 39.367 -4.77187 146.607 -4.77187 434.983 GPRESSURE: 49216000 419.243 -356.172 25.3325 -328.473 183.327 22.5579 290.835 176.624 363.004 PRESSAVG: 49216000 -60.3437 -78.8116 18.9586 -78.8116 101.338 16.4066 18.9586 16.4066 -1.63101 GPRESSAVG: 49216000 -57.9364 -77.9301 20.5761 -81.5983 101.11 14.9889 18.3942 16.8015 -2.39829 TIMING: 49216000 CPU: 57140.4, 0.008483/step Wall: 57140.4, 0.008483/step, 1.84741 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49216000 1851.2866 10397.8248 6842.2098 69.9268 -67657.1155 -589.0814 0.0000 0.0000 21958.6347 -27126.3140 310.3565 -49084.9487 -26955.0933 310.6176 316.5708 321.8583 310837.8294 13.1212 13.5918 PRESSURE: 49216500 91.4898 -316.641 124.171 -316.641 49.4476 -174.277 124.171 -174.277 347.832 GPRESSURE: 49216500 153.414 -366.931 1.41056 -248.028 83.6454 -201.628 39.5805 -226.505 311.648 PRESSAVG: 49216500 9.48752 -87.7314 34.8109 -87.7314 60.1941 -12.2273 34.8109 -12.2273 13.5715 GPRESSAVG: 49216500 10.009 -91.3097 32.8386 -88.0928 61.7923 -13.2562 36.0123 -13.8256 13.2652 TIMING: 49216500 CPU: 57144.6, 0.00842231/step Wall: 57144.6, 0.00842231/step, 1.83302 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49216500 1866.1227 10325.0174 6896.2258 87.2663 -67875.0956 -363.0939 0.0000 0.0000 21895.9609 -27167.5964 309.4707 -49063.5573 -27003.5317 311.0898 162.9233 182.9025 311539.4190 27.7511 28.3555 PRESSURE: 49217000 -219.763 19.9753 -30.0491 19.9753 383.913 -3.66643 -30.0491 -3.66643 457.565 GPRESSURE: 49217000 -219.886 -121.01 -166.671 -190.681 410.004 -7.85081 57.4592 -49.364 522.2 PRESSAVG: 49217000 -49.918 -101.453 0.195165 -101.453 52.5324 -22.3616 0.195165 -22.3616 14.4449 GPRESSAVG: 49217000 -48.9653 -98.6573 1.28354 -101.466 52.3948 -22.8015 -1.61092 -25.0382 13.2318 TIMING: 49217000 CPU: 57148.8, 0.00837353/step Wall: 57148.8, 0.00837353/step, 1.82124 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49217000 1805.9445 10377.6231 6821.8635 87.4868 -67895.2894 -535.6344 0.0000 0.0000 21955.9648 -27382.0411 310.3188 -49338.0059 -27207.9820 311.0641 207.2380 237.4395 311322.6599 5.6864 5.5538 PRESSURE: 49217500 -229.771 -375.345 -132.489 -375.345 199.438 136.502 -132.489 136.502 195.405 GPRESSURE: 49217500 -182.296 -435.84 -136.906 -301.022 313.395 44.0246 -110.955 136.414 103.603 PRESSAVG: 49217500 -100.374 -71.6252 36.035 -71.6252 112.542 -99.8094 36.035 -99.8094 22.4035 GPRESSAVG: 49217500 -103.259 -72.7461 33.7131 -70.4486 113.328 -98.3335 38.4974 -100.779 23.4 TIMING: 49217500 CPU: 57153, 0.00845655/step Wall: 57153, 0.00845655/step, 1.83813 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49217500 1862.1401 10178.5921 6808.7911 94.3546 -67946.0425 -457.6354 0.0000 0.0000 21967.4835 -27492.3164 310.4816 -49459.7999 -27325.3599 309.8743 55.0240 78.2339 311188.5682 11.5237 11.1564 LDB: ============= START OF LOAD BALANCING ============== 57155 LDB: ============== END OF LOAD BALANCING =============== 57155 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 57155 LDB: ============= START OF LOAD BALANCING ============== 57155.3 LDB: Largest compute 1282 load 0.039089 is 13.1% of average load 0.299039 LDB: Average compute 0.010252 is 3.4% of average load 0.299039 LDB: TIME 57155.3 LOAD: AVG 0.299039 MAX 0.334963 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 57155.4 LOAD: AVG 0.299039 MAX 0.334963 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 57155.4 LOAD: AVG 0.299039 MAX 0.315006 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 57155.4 LDB: =============== DONE WITH MIGRATION ================ 57155.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49218000 11.7795 282.181 -306.693 282.181 -3.67651 508.01 -306.693 508.01 235.462 GPRESSURE: 49218000 -81.7221 247.559 -355.303 75.9008 340.537 487.584 -282.811 422.085 73.161 PRESSAVG: 49218000 -74.8337 -15.3314 -12.015 -15.3314 47.0752 -40.1967 -12.015 -40.1967 12.2131 GPRESSAVG: 49218000 -74.6179 -14.3353 -11.638 -14.349 49.8409 -39.458 -11.9641 -40.5225 11.4897 TIMING: 49218000 CPU: 57157.3, 0.00846094/step Wall: 57157.3, 0.00846094/step, 1.8379 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49218000 1837.3343 10275.8272 6877.7556 75.9299 -67758.7749 -589.9006 0.0000 0.0000 22067.6055 -27214.2230 311.8966 -49281.8285 -27046.1946 309.6786 81.1884 110.6587 310751.6762 -5.1818 -4.4291 PRESSURE: 49218500 -496.26 -143.099 219.069 -143.099 520.254 -512.813 219.069 -512.813 -929.355 GPRESSURE: 49218500 -440.222 -41.5479 363.792 -21.6196 450.497 -530.966 60.1495 -386.436 -834.739 PRESSAVG: 49218500 3.69509 0.0971533 -36.2224 0.0971534 31.1682 -39.2893 -36.2224 -39.2893 27.7928 GPRESSAVG: 49218500 3.73389 1.42928 -36.3653 0.782957 28.4256 -38.8178 -34.613 -38.7916 30.0116 TIMING: 49218500 CPU: 57161.5, 0.00844447/step Wall: 57161.5, 0.00844447/step, 1.83315 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49218500 1846.0520 10405.8129 6881.4017 89.4141 -67691.7268 -772.1829 0.0000 0.0000 21976.4587 -27264.7702 310.6084 -49241.2289 -27095.8138 309.7860 -301.7871 -274.8214 310878.4091 20.8854 20.7237 PRESSURE: 49219000 -440.204 141.163 35.151 141.163 -291.02 83.2101 35.151 83.2101 48.9544 GPRESSURE: 49219000 -299.549 78.2755 51.1974 76.5204 -338.965 81.3332 -108.922 120.82 -14.3488 PRESSAVG: 49219000 -43.1536 28.2692 1.01566 28.2692 51.7803 15.6639 1.01566 15.6639 -0.673234 GPRESSAVG: 49219000 -42.8078 26.3633 1.14464 27.6982 50.3908 17.0368 0.859303 14.7337 -0.137295 TIMING: 49219000 CPU: 57165.7, 0.00848087/step Wall: 57165.7, 0.00848087/step, 1.83988 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49219000 1805.4992 10465.4161 6832.3174 79.8463 -67517.9641 -727.7881 0.0000 0.0000 21991.6587 -27071.0146 310.8232 -49062.6733 -26901.5715 310.0230 -227.4229 -217.6209 311860.9659 2.6512 2.4819 LDB: ============= START OF LOAD BALANCING ============== 57168.5 LDB: ============== END OF LOAD BALANCING =============== 57168.5 LDB: =============== DONE WITH MIGRATION ================ 57168.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57168.9 LDB: Largest compute 1414 load 0.039263 is 13.1% of average load 0.300026 LDB: Average compute 0.010241 is 3.4% of average load 0.300026 LDB: TIME 57168.9 LOAD: AVG 0.300026 MAX 0.325438 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 57168.9 LOAD: AVG 0.300026 MAX 0.325438 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 57168.9 LOAD: AVG 0.300026 MAX 0.315913 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 57168.9 LDB: =============== DONE WITH MIGRATION ================ 57168.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49219500 770.484 467.715 -60.3128 467.715 167.836 174.473 -60.3128 174.473 817.466 GPRESSURE: 49219500 615.529 252.818 -32.9622 350.072 247.918 164.938 -142.4 114.465 835.133 PRESSAVG: 49219500 -40.2164 48.3295 38.732 48.3295 80.3706 4.03566 38.732 4.03566 8.58457 GPRESSAVG: 49219500 -40.3126 47.5728 37.8215 48.3872 78.9085 3.45032 39.2035 3.7469 9.40448 TIMING: 49219500 CPU: 57170, 0.00846291/step Wall: 57170, 0.00846291/step, 1.83481 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49219500 1854.9453 10370.4435 6877.8891 79.5890 -67940.0167 -318.7586 0.0000 0.0000 21893.5295 -27182.3790 309.4363 -49075.9084 -27007.1389 310.1097 585.2621 566.1936 312132.7623 16.2462 16.0001 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 120.269 415.122 -2.26085 415.122 -262.644 -569.075 -2.26085 -569.075 573.291 GPRESSURE: 49220000 229.228 592.941 -83.3907 320.252 -307.79 -610.349 -66.9931 -361.493 548.656 PRESSAVG: 49220000 3.54652 41.5088 -8.26709 41.5088 20.4835 16.596 -8.26709 16.596 -11.7101 GPRESSAVG: 49220000 1.31925 41.0531 -8.88971 41.4753 21.9664 15.7249 -7.64491 16.3873 -12.0685 TIMING: 49220000 CPU: 57174.2, 0.00847815/step Wall: 57174.2, 0.00847815/step, 1.83693 hours remaining, 3881.890625 MB of memory 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 1850.5150 10413.6925 6883.2013 90.9981 -67592.1454 -724.6390 0.0000 0.0000 21796.4007 -27281.9767 308.0635 -49078.3774 -27113.5626 309.2125 143.6385 156.6981 310458.5628 4.1067 3.7390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49220000 PRESSURE: 49220500 428.638 -112.354 -209.431 -112.354 484.76 84.7959 -209.431 84.7959 38.3742 GPRESSURE: 49220500 498.454 -50.7485 -163.953 -103.798 462.205 87.4814 -217.09 26.2213 49.5723 PRESSAVG: 49220500 -77.2721 54.9466 -16.0184 54.9466 58.6159 19.7246 -16.0184 19.7246 -17.176 GPRESSAVG: 49220500 -74.2352 58.8406 -15.165 52.9554 57.9503 20.2657 -16.2285 18.2166 -16.1437 TIMING: 49220500 CPU: 57178.4, 0.00849958/step Wall: 57178.4, 0.00849958/step, 1.8404 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49220500 1834.4795 10331.9321 6862.3865 82.4865 -68046.9301 -374.6253 0.0000 0.0000 21868.6150 -27441.6558 309.0842 -49310.2708 -27276.7541 309.9237 317.2574 336.7436 311274.2315 -11.9441 -10.8095 LDB: ============= START OF LOAD BALANCING ============== 57182.1 LDB: ============== END OF LOAD BALANCING =============== 57182.1 LDB: =============== DONE WITH MIGRATION ================ 57182.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57182.4 LDB: Largest compute 1106 load 0.040539 is 13.5% of average load 0.299747 LDB: Average compute 0.010241 is 3.4% of average load 0.299747 LDB: TIME 57182.4 LOAD: AVG 0.299747 MAX 0.32234 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 57182.4 LOAD: AVG 0.299747 MAX 0.32234 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 57182.4 LOAD: AVG 0.299747 MAX 0.316154 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 57182.4 LDB: =============== DONE WITH MIGRATION ================ 57182.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49221000 69.3388 81.7835 180.567 81.7835 71.2493 -114.008 180.567 -114.008 264.669 GPRESSURE: 49221000 111.358 124.818 145.585 -86.5589 151.841 -135.576 22.3469 107.883 179.909 PRESSAVG: 49221000 -42.5086 55.5957 -30.9414 55.5957 -13.1803 -2.17963 -30.9414 -2.17963 10.0133 GPRESSAVG: 49221000 -41.907 56.3143 -33.0512 56.2662 -12.8758 -0.182025 -32.0332 -4.90716 10.1215 TIMING: 49221000 CPU: 57182.7, 0.00842586/step Wall: 57182.7, 0.00842586/step, 1.82326 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49221000 1884.7832 10329.8247 6821.1663 71.9563 -67842.5621 -390.8750 0.0000 0.0000 21998.8657 -27126.8409 310.9251 -49125.7066 -26958.6978 309.9740 135.0857 147.7026 312120.6938 -15.2252 -14.8871 PRESSURE: 49221500 564.567 -24.8378 -133.171 -24.8378 -515.189 -158.933 -133.171 -158.933 306.431 GPRESSURE: 49221500 508.308 29.129 -185.787 142.957 -322.507 -227.407 -177.435 49.9221 211.132 PRESSAVG: 49221500 -12.7723 -1.63383 3.4208 -1.63383 39.3245 30.3542 3.4208 30.3542 0.334082 GPRESSAVG: 49221500 -14.273 -1.21193 2.90414 -3.29932 41.1743 28.8178 0.294555 30.3979 0.411974 TIMING: 49221500 CPU: 57186.9, 0.00838672/step Wall: 57186.9, 0.00838672/step, 1.81363 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49221500 1852.5836 10295.0503 6857.4716 78.4307 -67840.3128 -435.9426 0.0000 0.0000 21839.2036 -27353.5156 308.6685 -49192.7192 -27181.5171 310.0793 118.6028 132.3109 311574.7384 8.9621 9.1044 PRESSURE: 49222000 -46.836 -265.334 91.9113 -265.334 464.998 -76.5174 91.9113 -76.5174 102.492 GPRESSURE: 49222000 -101.823 -288.729 163.671 -188.269 383.629 -47.7984 51.3835 69.0935 310.293 PRESSAVG: 49222000 -38.8107 2.18025 35.1818 2.18025 38.8492 -21.313 35.1818 -21.313 -7.52725 GPRESSAVG: 49222000 -37.5281 2.65101 32.7228 1.96016 38.4907 -21.4178 34.5376 -20.1047 -7.48536 TIMING: 49222000 CPU: 57191, 0.00837543/step Wall: 57191, 0.00837543/step, 1.81002 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49222000 1865.6452 10280.9114 6858.9300 69.2040 -67839.6057 -388.9114 0.0000 0.0000 21994.1272 -27159.6994 310.8581 -49153.8266 -26979.5081 309.9321 173.5514 197.3662 312372.0697 -2.4963 -2.1743 LDB: ============= START OF LOAD BALANCING ============== 57195.5 LDB: ============== END OF LOAD BALANCING =============== 57195.5 LDB: =============== DONE WITH MIGRATION ================ 57195.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57195.9 LDB: Largest compute 1392 load 0.040489 is 13.5% of average load 0.299420 LDB: Average compute 0.010226 is 3.4% of average load 0.299420 LDB: TIME 57195.9 LOAD: AVG 0.29942 MAX 0.321624 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 57195.9 LOAD: AVG 0.29942 MAX 0.321624 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 57195.9 LOAD: AVG 0.29942 MAX 0.315711 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 57195.9 LDB: =============== DONE WITH MIGRATION ================ 57195.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49222500 465.717 193.753 204.101 193.753 954.812 188.057 204.101 188.057 455.551 GPRESSURE: 49222500 351.556 47.0348 195.445 94.502 1088.23 83.8938 -59.5913 268.492 494.269 PRESSAVG: 49222500 -12.6985 -40.6896 -55.5077 -40.6896 -32.5157 7.94217 -55.5077 7.94217 -6.98132 GPRESSAVG: 49222500 -13.6354 -39.855 -56.2261 -40.7828 -29.7847 6.11883 -55.8604 7.08393 -9.61661 TIMING: 49222500 CPU: 57195.2, 0.0084175/step Wall: 57195.2, 0.0084175/step, 1.81795 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49222500 1846.6515 10287.5401 6845.4323 88.3321 -68017.2326 -393.8443 0.0000 0.0000 21993.1955 -27349.9254 310.8450 -49343.1210 -27177.6668 310.9169 625.3601 644.6841 310893.5290 -17.3985 -17.6789 PRESSURE: 49223000 91.6111 29.0215 245.666 29.0215 263.872 141.258 245.666 141.258 227.469 GPRESSURE: 49223000 254.953 71.0761 151.214 36.2916 162.301 250.947 238.427 116.223 134.205 PRESSAVG: 49223000 -63.6126 26.6179 23.3978 26.6179 69.3238 102.875 23.3978 102.875 -23.0844 GPRESSAVG: 49223000 -65.089 25.1633 22.5475 23.8073 67.278 101.715 23.191 104.255 -21.6675 TIMING: 49223000 CPU: 57199.5, 0.00844595/step Wall: 57199.5, 0.00844595/step, 1.82292 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49223000 1818.9635 10546.0958 6902.3775 80.9947 -68058.9015 -378.4886 0.0000 0.0000 21921.9547 -27167.0038 309.8381 -49088.9585 -26996.1079 309.4852 194.3173 183.8196 312516.6160 -5.7911 -6.4928 PRESSURE: 49223500 153.299 -587.013 74.0767 -587.013 -416.899 -28.3486 74.0767 -28.3486 177.194 GPRESSURE: 49223500 107.032 -532.127 269.049 -360.937 -359.738 -252.065 -41.6099 109.309 157.94 PRESSAVG: 49223500 -39.0212 -42.8416 28.4307 -42.8416 30.4313 58.0289 28.4307 58.0289 -4.18708 GPRESSAVG: 49223500 -41.0343 -43.4388 28.738 -38.7858 31.1676 58.3866 29.4161 56.4981 -2.3724 TIMING: 49223500 CPU: 57203.7, 0.00842796/step Wall: 57203.7, 0.00842796/step, 1.81786 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49223500 1878.0968 10394.8072 6869.3793 70.6764 -67981.8714 -446.9502 0.0000 0.0000 21932.1641 -27283.6977 309.9824 -49215.8618 -27117.0423 310.5291 -28.8019 -31.5887 311234.8774 -4.2590 -4.0797 LDB: ============= START OF LOAD BALANCING ============== 57209.1 LDB: ============== END OF LOAD BALANCING =============== 57209.1 LDB: =============== DONE WITH MIGRATION ================ 57209.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57209.4 LDB: Largest compute 388 load 0.041034 is 13.7% of average load 0.299791 LDB: Average compute 0.010248 is 3.4% of average load 0.299791 LDB: TIME 57209.4 LOAD: AVG 0.299791 MAX 0.328395 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 57209.4 LOAD: AVG 0.299791 MAX 0.328395 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 57209.4 LOAD: AVG 0.299791 MAX 0.316102 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 57209.4 LDB: =============== DONE WITH MIGRATION ================ 57209.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49224000 -397.347 171.799 278.832 171.799 -76.9314 108.671 278.832 108.671 17.8153 GPRESSURE: 49224000 -198.855 245.488 298.47 157.831 -104.063 -14.0602 236.197 12.8969 -84.7404 PRESSAVG: 49224000 59.9239 -12.6314 24.0259 -12.6314 -52.1127 45.2715 24.0259 45.2715 -1.20365 GPRESSAVG: 49224000 61.3933 -10.8119 23.6701 -14.7215 -50.7616 46.3041 23.6775 45.7388 -1.38473 TIMING: 49224000 CPU: 57208, 0.00857237/step Wall: 57208, 0.00857237/step, 1.84782 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49224000 1870.1220 10361.8667 6888.4137 92.8581 -67643.5524 -726.8595 0.0000 0.0000 21829.5910 -27327.5604 308.5326 -49157.1514 -27147.9273 310.1708 -152.1544 -129.2195 311205.4239 2.2025 3.0823 PRESSURE: 49224500 -292.915 194.976 -162.573 194.976 -339.478 -84.4573 -162.573 -84.4573 -226.332 GPRESSURE: 49224500 -221.126 139.268 -42.5827 107.413 -257.567 -33.5859 -192.667 -114.11 -265.282 PRESSAVG: 49224500 -15.1462 88.4311 57.6472 88.4311 42.7426 27.3927 57.6472 27.3927 10.3834 GPRESSAVG: 49224500 -14.0641 87.6855 57.8463 88.0085 43.3958 26.1591 58.4486 27.9491 10.6004 TIMING: 49224500 CPU: 57212.2, 0.0083825/step Wall: 57212.2, 0.0083825/step, 1.80573 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49224500 1922.2591 10317.5822 6853.1565 79.5864 -67995.1017 -580.0159 0.0000 0.0000 21971.3983 -27431.1351 310.5369 -49402.5334 -27261.0959 310.0772 -286.2416 -247.9914 311171.1008 12.6599 13.3107 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 228.999 350.589 320.247 350.589 -383.531 -322.071 320.247 -322.071 -32.5307 GPRESSURE: 49225000 205.981 342.717 294.069 325.756 -333.698 -142.224 191.485 -168.957 79.7476 PRESSAVG: 49225000 -20.5538 33.016 49.4302 33.016 70.3795 54.7301 49.4302 54.7301 -25.1615 GPRESSAVG: 49225000 -21.841 34.0892 52.911 32.0267 70.5694 54.02 50.0545 57.2085 -24.4246 TIMING: 49225000 CPU: 57216.5, 0.00871489/step Wall: 57216.5, 0.00871489/step, 1.87612 hours remaining, 3881.890625 MB of memory 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 1858.2526 10259.0533 6857.1219 68.4506 -67739.8382 -644.6759 0.0000 0.0000 22013.8817 -27327.7539 311.1373 -49341.6356 -27147.6284 309.9419 -62.3541 -15.9898 312629.0208 8.2214 8.1013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49225000 PRESSURE: 49225500 -683.785 146.082 464.808 146.082 -349.016 -323.504 464.808 -323.504 -12.4373 GPRESSURE: 49225500 -527.819 63.4325 341.536 168.447 -359.707 -303.647 186.805 -166.394 -103.473 PRESSAVG: 49225500 -1.85491 -21.3734 27.2192 -21.3734 83.6533 5.36769 27.2192 5.36769 13.5334 GPRESSAVG: 49225500 -2.34804 -22.1004 26.7397 -22.8308 82.5374 5.51474 26.4804 6.29435 13.9032 TIMING: 49225500 CPU: 57220.8, 0.00851693/step Wall: 57220.8, 0.00851693/step, 1.83232 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49225500 1888.2407 10219.0099 6847.2732 75.5167 -67551.9894 -795.2742 0.0000 0.0000 22180.4171 -27136.8060 313.4911 -49317.2231 -26958.9747 310.1535 -348.4129 -330.3330 311759.7991 31.7773 31.3642 LDB: ============= START OF LOAD BALANCING ============== 57222.7 LDB: ============== END OF LOAD BALANCING =============== 57222.7 LDB: =============== DONE WITH MIGRATION ================ 57222.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57223.1 LDB: Largest compute 468 load 0.038939 is 13.0% of average load 0.299081 LDB: Average compute 0.010241 is 3.4% of average load 0.299081 LDB: TIME 57223.1 LOAD: AVG 0.299081 MAX 0.326874 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 57223.1 LOAD: AVG 0.299081 MAX 0.326874 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 57223.1 LOAD: AVG 0.299081 MAX 0.315305 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 57223.1 LDB: =============== DONE WITH MIGRATION ================ 57223.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49226000 97.0543 187.026 465.186 187.026 -413.709 86.5048 465.186 86.5048 -52.3007 GPRESSURE: 49226000 63.3137 185.009 590.377 276.352 -350.225 -29.713 294.59 175.314 -41.6468 PRESSAVG: 49226000 -42.0054 23.6049 69.4734 23.6049 44.663 52.5587 69.4734 52.5587 -22.7346 GPRESSAVG: 49226000 -43.6458 23.7736 68.0819 23.17 46.8858 50.6802 69.978 52.4556 -22.2802 TIMING: 49226000 CPU: 57225, 0.00839577/step Wall: 57225, 0.00839577/step, 1.80509 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49226000 1862.1730 10351.2831 6913.4056 89.5667 -67525.0715 -681.6335 0.0000 0.0000 21844.0183 -27146.2581 308.7365 -48990.2764 -26981.2853 310.9065 -122.9850 -109.5192 311780.2900 -6.6923 -6.3468 PRESSURE: 49226500 -175.024 21.3596 -100.773 21.3596 -385.463 -19.4721 -100.773 -19.4721 -132.644 GPRESSURE: 49226500 -101.048 145.805 -48.8785 137.795 -405.405 209.341 -7.65247 -27.4376 -128.68 PRESSAVG: 49226500 -85.7282 86.2298 57.8203 86.2298 13.0739 90.3451 57.8203 90.3451 14.753 GPRESSAVG: 49226500 -83.1066 86.5327 57.6927 87.466 13.1044 91.7556 55.9338 92.6039 16.5816 TIMING: 49226500 CPU: 57229.2, 0.00838296/step Wall: 57229.2, 0.00838296/step, 1.80117 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49226500 1855.3538 10369.1614 6870.8886 82.0260 -67676.5958 -716.5109 0.0000 0.0000 22000.3834 -27215.2935 310.9466 -49215.6769 -27029.5716 311.1837 -231.0435 -211.7108 312329.9765 -19.3004 -17.8069 PRESSURE: 49227000 -489.23 -288.064 -18.0671 -288.064 -741.266 -184.234 -18.0671 -184.234 -613.273 GPRESSURE: 49227000 -349.598 -45.3029 -176.739 -348.187 -558.903 -193.91 -79.6825 18.3789 -792.296 PRESSAVG: 49227000 -121.693 28.7763 32.2715 28.7763 94.2065 9.39564 32.2715 9.39564 9.32028 GPRESSAVG: 49227000 -122.229 29.0328 33.2106 29.2759 95.8879 7.55229 33.7659 8.05608 7.10995 TIMING: 49227000 CPU: 57233.4, 0.00843597/step Wall: 57233.4, 0.00843597/step, 1.81139 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49227000 1953.3999 10257.0115 6896.5804 72.3288 -68151.0185 -399.8958 0.0000 0.0000 22086.2310 -27285.3627 312.1599 -49371.5937 -27118.0515 309.8182 -614.5899 -566.9323 312402.0235 -6.0556 -6.4104 LDB: ============= START OF LOAD BALANCING ============== 57236.2 LDB: ============== END OF LOAD BALANCING =============== 57236.2 LDB: =============== DONE WITH MIGRATION ================ 57236.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57236.5 LDB: Largest compute 1194 load 0.039476 is 13.1% of average load 0.300367 LDB: Average compute 0.010261 is 3.4% of average load 0.300367 LDB: TIME 57236.5 LOAD: AVG 0.300367 MAX 0.331491 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 57236.5 LOAD: AVG 0.300367 MAX 0.331491 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 57236.5 LOAD: AVG 0.300367 MAX 0.316412 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 57236.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 57236.6 PRESSURE: 49227500 373.829 -377.746 -372.043 -377.746 -249.204 92.0726 -372.043 92.0726 281.972 GPRESSURE: 49227500 391.995 -133.612 -414.505 -335.234 -191.087 156.026 -406.844 -98.3754 297.915 PRESSAVG: 49227500 48.809 10.9263 32.631 10.9263 -17.1375 -20.1056 32.631 -20.1056 -36.0509 GPRESSAVG: 49227500 50.2372 10.6411 31.7509 11.3067 -16.1818 -18.2542 34.9245 -20.1394 -34.4902 TIMING: 49227500 CPU: 57237.6, 0.00843002/step Wall: 57237.6, 0.00843002/step, 1.80894 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49227500 1868.3265 10314.0351 6871.9630 76.6345 -68052.4339 -424.2823 0.0000 0.0000 21991.8639 -27353.8932 310.8261 -49345.7571 -27188.3579 309.9084 135.5327 166.2743 311104.4420 -1.4598 -0.1449 PRESSURE: 49228000 495.1 58.1455 359.24 58.1455 892.094 -284.602 359.24 -284.602 612.607 GPRESSURE: 49228000 602.846 90.6396 156.48 133.43 687.616 -73.0385 231.403 -488.84 768.812 PRESSAVG: 49228000 35.6311 11.4357 2.56311 11.4357 -12.1775 34.9576 2.56311 34.9576 8.16594 GPRESSAVG: 49228000 32.9029 12.8794 2.38705 12.7566 -11.9306 32.4703 3.33247 35.8672 7.20464 TIMING: 49228000 CPU: 57241.8, 0.00840848/step Wall: 57241.8, 0.00840848/step, 1.80315 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49228000 1907.3973 10336.3074 6876.8908 75.2965 -68249.7713 -333.2981 0.0000 0.0000 22081.1314 -27306.0459 312.0878 -49387.1774 -27136.6790 310.8519 666.6003 686.4249 311317.4808 10.5398 9.3923 PRESSURE: 49228500 30.2205 157.751 108.466 157.751 370.682 -19.9817 108.466 -19.9817 -492.316 GPRESSURE: 49228500 113.105 14.1974 141.337 43.0929 266.283 -54.775 72.2588 9.4834 -462.565 PRESSAVG: 49228500 -78.5362 23.3566 -44.2812 23.3566 72.9551 -42.4655 -44.2812 -42.4655 2.75583 GPRESSAVG: 49228500 -76.5205 22.1301 -44.0371 23.1245 71.2894 -42.5397 -43.6479 -43.7038 2.95565 TIMING: 49228500 CPU: 57246, 0.00844866/step Wall: 57246, 0.00844866/step, 1.8106 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49228500 1836.5045 10355.2639 6893.7777 82.9553 -68018.5486 -495.5146 0.0000 0.0000 21903.3316 -27442.2301 309.5749 -49345.5616 -27276.4793 309.1168 -30.4714 -27.7253 311335.3145 -0.9417 -0.7585 LDB: ============= START OF LOAD BALANCING ============== 57249.7 LDB: ============== END OF LOAD BALANCING =============== 57249.7 LDB: =============== DONE WITH MIGRATION ================ 57249.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57250 LDB: Largest compute 1114 load 0.042681 is 14.3% of average load 0.298785 LDB: Average compute 0.010223 is 3.4% of average load 0.298785 LDB: TIME 57250 LOAD: AVG 0.298785 MAX 0.329271 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 57250 LOAD: AVG 0.298785 MAX 0.329271 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 57250 LOAD: AVG 0.298785 MAX 0.315164 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 57250 LDB: =============== DONE WITH MIGRATION ================ 57250 Info: useSync: 1 useProxySync: 0 PRESSURE: 49229000 465.068 -103.472 118.829 -103.472 -114.419 89.7206 118.829 89.7206 2.26055 GPRESSURE: 49229000 464.014 -56.1287 204.105 -97.4406 -171.674 235.437 162.605 130.759 146.889 PRESSAVG: 49229000 -25.539 -26.3845 9.79317 -26.3845 -14.9632 -26.0351 9.79317 -26.0351 3.74754 GPRESSAVG: 49229000 -24.7884 -29.1482 8.97036 -25.3273 -14.7147 -26.3089 7.50734 -24.1316 5.05977 TIMING: 49229000 CPU: 57250.2, 0.0084032/step Wall: 57250.2, 0.0084032/step, 1.79968 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49229000 1849.0840 10275.0902 6846.1646 80.5596 -67859.4140 -354.5950 0.0000 0.0000 21833.1953 -27329.9154 308.5836 -49163.1107 -27153.0617 308.4339 117.6364 146.4098 313335.2252 -12.2515 -11.4811 PRESSURE: 49229500 276.909 -50.6603 -41.4009 -50.6603 -696.244 29.404 -41.4009 29.404 238.419 GPRESSURE: 49229500 159.998 -133.853 -336.138 -44.8772 -543.028 -216.36 -49.3118 209.104 256.483 PRESSAVG: 49229500 100.872 -3.56807 7.71331 -3.56807 -46.2733 8.06504 7.71331 8.06504 -34.1719 GPRESSAVG: 49229500 101.77 -2.65325 5.4281 -6.14655 -46.0692 7.96267 9.64687 9.17441 -34.607 TIMING: 49229500 CPU: 57254.4, 0.00840701/step Wall: 57254.4, 0.00840701/step, 1.79933 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49229500 1868.3840 10228.3905 6875.5903 76.0868 -67734.3401 -680.0785 0.0000 0.0000 21900.1243 -27465.8426 309.5295 -49365.9669 -27290.7736 310.0262 -60.3052 -42.1823 311955.0616 6.8089 7.0312 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 -223.256 29.0344 -106.239 29.0344 -81.4772 -43.8966 -106.239 -43.8966 -499.609 GPRESSURE: 49230000 -214.415 172.493 -114.601 -118.291 -119.757 -62.1862 -77.8699 52.2735 -414.637 PRESSAVG: 49230000 -27.3671 -8.28644 -10.6072 -8.28644 -32.6772 52.2975 -10.6072 52.2975 -16.6942 GPRESSAVG: 49230000 -27.1673 -8.7866 -10.1257 -6.78359 -33.0463 53.6185 -9.949 52.5835 -15.9831 TIMING: 49230000 CPU: 57258.7, 0.00843661/step Wall: 57258.7, 0.00843661/step, 1.8045 hours remaining, 3881.890625 MB of memory 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 1876.3239 10301.0642 6843.1848 76.3211 -67920.5729 -778.6426 0.0000 0.0000 22090.5388 -27511.7828 312.2208 -49602.3216 -27333.1592 309.2436 -268.1141 -249.6031 311367.9352 -25.5795 -25.3989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49230000 LDB: ============= START OF LOAD BALANCING ============== 57263.1 LDB: ============== END OF LOAD BALANCING =============== 57263.1 LDB: =============== DONE WITH MIGRATION ================ 57263.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57263.5 LDB: Largest compute 1392 load 0.040646 is 13.5% of average load 0.300685 LDB: Average compute 0.010236 is 3.4% of average load 0.300685 LDB: TIME 57263.5 LOAD: AVG 0.300685 MAX 0.329101 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 57263.5 LOAD: AVG 0.300685 MAX 0.329101 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 57263.5 LOAD: AVG 0.300685 MAX 0.316682 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 57263.5 LDB: =============== DONE WITH MIGRATION ================ 57263.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49230500 -105.56 68.8262 -235.78 68.8262 -209.695 54.1991 -235.78 54.1991 56.9824 GPRESSURE: 49230500 -88.0899 37.904 -254.231 1.67842 -89.7192 -265.818 -123.759 -76.1636 3.48002 PRESSAVG: 49230500 -35.7646 -19.3573 73.899 -19.3573 35.2621 6.8935 73.899 6.8935 15.1711 GPRESSAVG: 49230500 -34.0614 -19.1507 73.7952 -21.1082 36.3029 8.74124 72.1415 5.48583 14.4147 TIMING: 49230500 CPU: 57262.9, 0.00844514/step Wall: 57262.9, 0.00844514/step, 1.80515 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49230500 1832.4542 10408.0751 6868.8380 81.6183 -67812.7549 -632.7784 0.0000 0.0000 21950.8879 -27303.6598 310.2470 -49254.5477 -27141.7948 310.1424 -86.0911 -58.1097 310673.9453 4.8895 5.5521 PRESSURE: 49231000 -383.967 -18.5851 376.855 -18.5851 -523.813 13.8771 376.855 13.8771 -201.576 GPRESSURE: 49231000 -113.172 49.0147 260.791 -143.095 -759.899 -27.0971 77.8907 54.5983 -206.428 PRESSAVG: 49231000 -65.8881 -35.7858 28.66 -35.7858 56.8605 -24.3324 28.66 -24.3324 -8.73684 GPRESSAVG: 49231000 -64.292 -35.0913 27.2678 -36.7815 55.7345 -25.2962 27.276 -22.5842 -8.98777 TIMING: 49231000 CPU: 57267.1, 0.00838294/step Wall: 57267.1, 0.00838294/step, 1.79069 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49231000 1845.0226 10261.1458 6871.3560 92.0091 -67894.2070 -623.2354 0.0000 0.0000 21939.7563 -27508.1526 310.0897 -49447.9089 -27331.9701 309.3537 -369.7854 -359.8330 312008.3913 -5.9215 -5.8484 PRESSURE: 49231500 -201.186 114.436 -43.4875 114.436 603.272 -88.0288 -43.4875 -88.0288 -319.024 GPRESSURE: 49231500 -190.248 62.8573 -132.902 34.8311 593.455 -26.5817 -234.961 10.7994 -285.943 PRESSAVG: 49231500 -72.4146 1.78809 13.4084 1.78809 42.5807 -40.1076 13.4084 -40.1076 9.36421 GPRESSAVG: 49231500 -74.6753 0.970045 14.7428 1.02596 42.5738 -42.1791 14.6272 -40.693 11.3215 TIMING: 49231500 CPU: 57271.3, 0.00838486/step Wall: 57271.3, 0.00838486/step, 1.78993 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49231500 1892.2650 10318.8930 6858.5063 87.7764 -67801.0466 -529.6771 0.0000 0.0000 21987.0233 -27186.2597 310.7577 -49173.2831 -27007.9377 309.1473 27.6874 39.0882 311531.6165 -6.8232 -6.9267 LDB: ============= START OF LOAD BALANCING ============== 57276.6 LDB: ============== END OF LOAD BALANCING =============== 57276.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 57276.6 LDB: ============= START OF LOAD BALANCING ============== 57277 LDB: Largest compute 1392 load 0.043127 is 14.4% of average load 0.300117 LDB: Average compute 0.010237 is 3.4% of average load 0.300117 LDB: TIME 57277 LOAD: AVG 0.300117 MAX 0.330643 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 57277 LOAD: AVG 0.300117 MAX 0.330643 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 57277 LOAD: AVG 0.300117 MAX 0.316341 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 57277 LDB: =============== DONE WITH MIGRATION ================ 57277 Info: useSync: 1 useProxySync: 0 PRESSURE: 49232000 642.358 167.726 -206.787 167.726 36.996 -77.9371 -206.787 -77.9371 615.209 GPRESSURE: 49232000 677.282 152.109 -359.936 211.618 41.0779 89.3535 -223.691 20.398 665.971 PRESSAVG: 49232000 -60.2209 -33.2334 -59.1219 -33.2334 101.411 -37.483 -59.1219 -37.483 -35.588 GPRESSAVG: 49232000 -61.1586 -34.4095 -59.1998 -32.9329 101.648 -36.1669 -58.7292 -38.454 -35.1706 TIMING: 49232000 CPU: 57275.5, 0.00851291/step Wall: 57275.5, 0.00851291/step, 1.81609 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49232000 1841.1454 10335.0749 6950.1031 87.9604 -67787.5367 -532.0381 0.0000 0.0000 21945.1447 -27160.1463 310.1658 -49105.2910 -26990.2810 310.5547 431.5212 461.4436 310588.2662 1.8674 1.7728 PRESSURE: 49232500 -471.694 -100.46 -149.89 -100.46 69.4214 33.1958 -149.89 33.1958 -386.817 GPRESSURE: 49232500 -389.955 77.434 -177.472 -234.096 26.9503 92.8404 -54.8865 139.645 -302.042 PRESSAVG: 49232500 13.3206 26.1843 30.9518 26.1843 -9.35539 23.2846 30.9518 23.2846 9.45077 GPRESSAVG: 49232500 12.9229 28.7681 30.627 25.7179 -8.7355 22.6275 30.2979 23.2875 9.53941 TIMING: 49232500 CPU: 57279.7, 0.00841127/step Wall: 57279.7, 0.00841127/step, 1.79324 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49232500 1919.8861 10330.5137 6839.0049 73.6817 -67849.8821 -645.7254 0.0000 0.0000 21898.6682 -27433.8528 309.5089 -49332.5210 -27269.6429 308.6266 -263.0297 -221.6824 311254.4337 4.4720 4.5756 PRESSURE: 49233000 -251.197 -106.555 -47.4273 -106.555 -35.2863 139.916 -47.4273 139.916 -200.993 GPRESSURE: 49233000 -206.737 -73.3894 -116.542 -118.254 -165.174 55.2961 -251.669 68.8793 -37.7527 PRESSAVG: 49233000 -64.8243 15.3473 84.2264 15.3473 13.333 16.1218 84.2264 16.1218 -9.49641 GPRESSAVG: 49233000 -66.2411 14.8209 85.2359 16.0697 12.0904 15.0255 82.2609 18.7699 -8.43286 TIMING: 49233000 CPU: 57283.9, 0.00840494/step Wall: 57283.9, 0.00840494/step, 1.79072 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49233000 1848.6356 10480.0199 6925.2060 79.2505 -67338.3790 -775.3971 0.0000 0.0000 21764.7883 -27015.8758 307.6167 -48780.6641 -26847.1815 308.9312 -162.4919 -136.5546 310098.3522 -20.3292 -20.8612 PRESSURE: 49233500 502.056 151.024 -247.554 151.024 692.507 -196.748 -247.554 -196.748 -263.417 GPRESSURE: 49233500 564.973 263.069 -234.358 -64.2214 547.157 -434.016 -1.17618 -53.5095 -138.719 PRESSAVG: 49233500 -19.5594 24.013 21.1464 24.013 -10.1297 36.689 21.1464 36.689 -16.3767 GPRESSAVG: 49233500 -19.88 24.6151 20.9391 20.0465 -9.04571 36.457 21.6382 36.527 -16.9722 TIMING: 49233500 CPU: 57288.1, 0.00843936/step Wall: 57288.1, 0.00843936/step, 1.79688 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49233500 1846.8980 10317.0999 6876.3893 87.5899 -67869.4462 -489.6800 0.0000 0.0000 21841.1343 -27390.0148 308.6958 -49231.1491 -27224.7230 309.8581 310.3820 324.4706 310460.8523 -15.3553 -15.2993 LDB: ============= START OF LOAD BALANCING ============== 57290.1 LDB: ============== END OF LOAD BALANCING =============== 57290.1 LDB: =============== DONE WITH MIGRATION ================ 57290.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57290.5 LDB: Largest compute 2942 load 0.040738 is 13.6% of average load 0.300578 LDB: Average compute 0.010256 is 3.4% of average load 0.300578 LDB: TIME 57290.5 LOAD: AVG 0.300578 MAX 0.325557 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 57290.5 LOAD: AVG 0.300578 MAX 0.325557 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 57290.5 LOAD: AVG 0.300578 MAX 0.317051 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 57290.5 LDB: =============== DONE WITH MIGRATION ================ 57290.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49234000 -134.076 -11.5623 -191.997 -11.5623 -8.87974 190.56 -191.997 190.56 -559.237 GPRESSURE: 49234000 -312.852 -124.074 -238.439 -65.7089 131.045 236.764 -151.86 130.714 -514.297 PRESSAVG: 49234000 15.2147 -29.645 -0.0512845 -29.645 -10.6047 63.6505 -0.0512844 63.6505 -7.51204 GPRESSAVG: 49234000 14.9929 -27.0175 -0.257129 -25.6396 -8.83123 66.0484 -0.762602 61.9959 -7.75545 TIMING: 49234000 CPU: 57292.4, 0.00849542/step Wall: 57292.4, 0.00849542/step, 1.80764 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49234000 1881.2520 10379.9092 6893.2115 85.4894 -67649.0812 -758.7165 0.0000 0.0000 21985.6955 -27182.2401 310.7390 -49167.9356 -27016.8858 309.9378 -234.0642 -232.0350 309807.1494 -0.9674 -0.5313 PRESSURE: 49234500 -334.908 245.469 69.2514 245.469 -568.365 -215.543 69.2514 -215.543 -506.21 GPRESSURE: 49234500 -169.131 121.813 37.9772 198.829 -547.393 -23.437 74.7912 -133.897 -549.68 PRESSAVG: 49234500 34.6543 10.4478 14.5204 10.4478 27.963 48.4742 14.5204 48.4742 -0.9153 GPRESSAVG: 49234500 34.9938 10.5876 16.2903 8.62399 27.9971 48.4001 13.6285 50.4911 -1.92707 TIMING: 49234500 CPU: 57296.6, 0.00845621/step Wall: 57296.6, 0.00845621/step, 1.79812 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49234500 1819.7749 10402.3360 6883.5216 77.4024 -67577.3031 -769.6639 0.0000 0.0000 21877.1970 -27286.7351 309.2055 -49163.9321 -27120.2996 310.5587 -469.8277 -422.0677 312011.9378 20.5673 20.3546 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 112.623 -194.847 252.783 -194.847 -13.3777 -168.166 252.783 -168.166 -269.067 GPRESSURE: 49235000 307.121 -123.969 330.137 -63.9826 -228.322 -129.129 231.184 -98.0215 -212.259 PRESSAVG: 49235000 43.2147 29.5867 15.357 29.5867 -44.7555 22.4414 15.357 22.4414 4.52756 GPRESSAVG: 49235000 44.1105 28.7521 13.2705 31.281 -45.0893 24.5815 13.4464 21.4798 3.86242 TIMING: 49235000 CPU: 57300.8, 0.0084119/step Wall: 57300.8, 0.0084119/step, 1.78753 hours remaining, 3881.890625 MB of memory 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 1882.9343 10352.8111 6845.7240 81.9919 -67583.2523 -699.9619 0.0000 0.0000 21958.1973 -27161.5555 310.3503 -49119.7529 -26986.1583 310.3293 -56.6070 -44.4870 310412.0403 0.9956 0.9612 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49235000 LDB: ============= START OF LOAD BALANCING ============== 57303.6 LDB: ============== END OF LOAD BALANCING =============== 57303.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 57303.7 LDB: ============= START OF LOAD BALANCING ============== 57304 LDB: Largest compute 1392 load 0.043044 is 14.3% of average load 0.300555 LDB: Average compute 0.010261 is 3.4% of average load 0.300555 LDB: TIME 57304 LOAD: AVG 0.300555 MAX 0.323181 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 57304 LOAD: AVG 0.300555 MAX 0.323181 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 57304 LOAD: AVG 0.300555 MAX 0.316364 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 57304 LDB: =============== DONE WITH MIGRATION ================ 57304 Info: useSync: 1 useProxySync: 0 PRESSURE: 49235500 -12.9047 29.3813 -192.138 29.3813 70.8397 68.021 -192.138 68.021 -270.395 GPRESSURE: 49235500 -20.3367 -7.42251 -84.366 -64.9843 93.3063 -14.1819 -50.23 -66.044 -170.058 PRESSAVG: 49235500 5.60486 -2.52572 28.3703 -2.52572 25.5651 0.693947 28.3703 0.693947 -20.1639 GPRESSAVG: 49235500 4.46633 -4.444 28.154 -1.56187 25.2211 -0.145865 29.9272 0.623745 -20.4739 TIMING: 49235500 CPU: 57305.1, 0.00846546/step Wall: 57305.1, 0.00846546/step, 1.79774 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49235500 1880.0868 10363.2372 6893.0069 85.2573 -67952.4465 -705.0881 0.0000 0.0000 21833.7925 -27602.1539 308.5920 -49435.9464 -27433.4495 309.9951 -70.8199 -32.3629 309181.0556 3.6687 3.0712 PRESSURE: 49236000 65.4543 3.43928 113.646 3.43928 320.496 -193.656 113.646 -193.656 -488.272 GPRESSURE: 49236000 135.713 197.44 48.8838 68.6597 253.619 -234.187 -2.42267 -141.387 -395.566 PRESSAVG: 49236000 -71.8028 -37.7661 -22.7372 -37.7661 41.649 -6.7121 -22.7372 -6.7121 4.78242 GPRESSAVG: 49236000 -72.4095 -37.1705 -22.788 -37.2539 42.7851 -6.61548 -23.2635 -6.20707 4.11957 TIMING: 49236000 CPU: 57309.3, 0.00845317/step Wall: 57309.3, 0.00845317/step, 1.79395 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49236000 1852.1411 10387.7926 6891.4453 78.9539 -67856.8954 -606.7053 0.0000 0.0000 21840.3093 -27412.9585 308.6841 -49253.2678 -27237.8959 309.6257 -34.1072 -2.0781 309276.5330 -8.4571 -8.5016 PRESSURE: 49236500 34.4809 -279.992 -240.153 -279.992 -471.225 105.824 -240.153 105.824 -635.321 GPRESSURE: 49236500 101.049 -389.956 -288.803 -88.8034 -490.41 19.0578 -366.25 -99.1284 -558.678 PRESSAVG: 49236500 -10.1532 -6.20403 31.3683 -6.20403 26.4491 -3.17668 31.3683 -3.17668 -2.35792 GPRESSAVG: 49236500 -10.8149 -6.18632 30.668 -6.42747 27.3364 -1.21305 30.9674 -4.34896 -1.7495 TIMING: 49236500 CPU: 57313.6, 0.00853668/step Wall: 57313.6, 0.00853668/step, 1.81049 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49236500 1904.8433 10191.0444 6900.5069 89.9346 -67878.2506 -675.4800 0.0000 0.0000 21885.8582 -27581.5432 309.3279 -49467.4013 -27400.3362 308.7385 -357.3548 -316.0131 310543.0315 4.6460 4.9240 LDB: ============= START OF LOAD BALANCING ============== 57317.2 LDB: ============== END OF LOAD BALANCING =============== 57317.2 LDB: =============== DONE WITH MIGRATION ================ 57317.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57317.5 LDB: Largest compute 1106 load 0.041636 is 13.8% of average load 0.300978 LDB: Average compute 0.010288 is 3.4% of average load 0.300978 LDB: TIME 57317.6 LOAD: AVG 0.300978 MAX 0.322315 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 57317.6 LOAD: AVG 0.300978 MAX 0.322315 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 57317.6 LOAD: AVG 0.300978 MAX 0.31753 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 57317.6 LDB: =============== DONE WITH MIGRATION ================ 57317.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49237000 -209.111 -28.3761 93.0908 -28.3761 -229.903 24.421 93.0908 24.421 -455.742 GPRESSURE: 49237000 -360.924 12.5794 193.977 45.5083 -133.549 257.12 66.851 135.168 -328.018 PRESSAVG: 49237000 -67.4993 20.7453 22.659 20.7453 49.0014 -34.8765 22.659 -34.8765 -14.3 GPRESSAVG: 49237000 -67.2433 20.6962 24.8151 20.8088 49.6911 -33.6714 21.4059 -31.7074 -15.2879 TIMING: 49237000 CPU: 57317.8, 0.00846301/step Wall: 57317.8, 0.00846302/step, 1.79369 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49237000 1844.6530 10210.8354 6819.0984 84.0392 -67588.0550 -750.1897 0.0000 0.0000 21935.5056 -27444.1132 310.0296 -49379.6188 -27269.6246 308.7499 -298.2517 -274.1636 310195.6565 -10.9326 -10.9467 PRESSURE: 49237500 -186.043 202.486 -349.675 202.486 -542.069 -330.47 -349.675 -330.47 106.397 GPRESSURE: 49237500 -203.606 218.401 -161.881 198.377 -519.909 -401.138 -406.976 -265.817 113.669 PRESSAVG: 49237500 -73.0397 -42.9986 34.1762 -42.9986 82.9407 25.4775 34.1762 25.4775 3.0332 GPRESSAVG: 49237500 -72.4632 -45.2346 33.6042 -43.7272 81.8951 26.5644 33.9687 24.1765 2.68705 TIMING: 49237500 CPU: 57322, 0.00840863/step Wall: 57322, 0.00840863/step, 1.781 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49237500 1841.8768 10372.6219 6844.1230 75.4813 -67601.2605 -780.0069 0.0000 0.0000 21957.3585 -27289.8060 310.3385 -49247.1645 -27116.1279 309.6517 -207.2382 -203.2820 310354.0137 4.3114 4.0397 PRESSURE: 49238000 -598.898 -66.7259 116.832 -66.7259 -98.0205 19.4143 116.832 19.4143 -290.258 GPRESSURE: 49238000 -581.436 -146.148 34.4356 -245.705 -75.1295 -51.4778 -23.6223 -67.6645 -295.507 PRESSAVG: 49238000 -43.9521 -31.8432 65.2371 -31.8432 61.5191 -27.958 65.2371 -27.958 6.01334 GPRESSAVG: 49238000 -44.0346 -30.0185 64.0144 -33.5768 62.828 -29.4083 64.6469 -26.889 7.51046 TIMING: 49238000 CPU: 57326.2, 0.00838835/step Wall: 57326.2, 0.00838835/step, 1.77553 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49238000 1887.7024 10405.7771 6884.0355 92.6202 -67726.6470 -754.5994 0.0000 0.0000 21983.2160 -27227.8952 310.7039 -49211.1112 -27057.2476 310.8588 -329.0590 -317.3573 311106.1537 7.8601 8.7680 LDB: ============= START OF LOAD BALANCING ============== 57330.7 LDB: ============== END OF LOAD BALANCING =============== 57330.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 57330.7 LDB: ============= START OF LOAD BALANCING ============== 57331 LDB: Largest compute 1480 load 0.041877 is 14.0% of average load 0.299345 LDB: Average compute 0.010228 is 3.4% of average load 0.299345 LDB: TIME 57331 LOAD: AVG 0.299345 MAX 0.329576 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 57331 LOAD: AVG 0.299345 MAX 0.329576 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 57331 LOAD: AVG 0.299345 MAX 0.315176 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 57331 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 57331 PRESSURE: 49238500 -273.242 -233.953 -69.1445 -233.953 -426.108 -73.6545 -69.1445 -73.6545 -250.878 GPRESSURE: 49238500 -107.663 -218.066 -273.218 -247.245 -535.431 -120.378 -185.867 -3.57443 -311.505 PRESSAVG: 49238500 -31.503 8.42894 1.54799 8.42894 51.9552 -54.1417 1.54799 -54.1417 -16.0742 GPRESSAVG: 49238500 -31.8781 7.14403 1.18896 9.4707 50.4366 -52.4915 2.50193 -53.5652 -16.3612 TIMING: 49238500 CPU: 57330.4, 0.00843391/step Wall: 57330.4, 0.00843391/step, 1.78401 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49238500 1859.4254 10401.4022 6889.2850 85.9394 -67996.8885 -582.9326 0.0000 0.0000 21767.3093 -27576.4599 307.6524 -49343.7692 -27405.9521 309.7161 -316.7428 -318.1999 310960.4797 1.4593 0.7324 PRESSURE: 49239000 143.609 290.351 -314.05 290.351 476.911 111.623 -314.05 111.623 -113.228 GPRESSURE: 49239000 189.592 241.499 -346.739 15.0836 443.751 83.1493 -235.602 237.369 -116.082 PRESSAVG: 49239000 -88.4543 52.7558 -11.4407 52.7558 65.2232 15.0064 -11.4407 15.0064 17.4563 GPRESSAVG: 49239000 -87.4262 53.6804 -13.4383 52.5016 64.6263 15.694 -9.94001 16.1885 17.6083 TIMING: 49239000 CPU: 57334.6, 0.00845806/step Wall: 57334.6, 0.00845806/step, 1.78794 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49239000 1932.8007 10310.8539 6823.0560 75.5658 -67943.0067 -436.6379 0.0000 0.0000 21910.7902 -27326.5779 309.6803 -49237.3681 -27162.0133 310.0849 169.0973 172.4201 311331.4212 -1.9249 -1.7306 PRESSURE: 49239500 274.945 -339.343 -111.43 -339.343 -189.24 72.9017 -111.43 72.9017 -112.2 GPRESSURE: 49239500 308.136 -216.239 8.67903 -340.645 -165.565 35.4195 -245.211 7.44833 -150.21 PRESSAVG: 49239500 22.6218 15.8944 84.0078 15.8944 -6.06382 52.7474 84.0078 52.7474 -20.879 GPRESSAVG: 49239500 23.4106 17.9949 84.4609 18.7102 -5.61497 52.6432 83.7416 53.6372 -20.5624 TIMING: 49239500 CPU: 57338.8, 0.00843188/step Wall: 57338.8, 0.00843189/step, 1.78124 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49239500 1896.1700 10416.2741 6863.6726 76.1999 -67823.1110 -685.7175 0.0000 0.0000 22004.1536 -27252.3582 310.9998 -49256.5118 -27078.4399 310.4714 -8.8319 -2.5463 310106.2923 -1.4403 -0.9222 LDB: ============= START OF LOAD BALANCING ============== 57344.2 LDB: ============== END OF LOAD BALANCING =============== 57344.2 LDB: =============== DONE WITH MIGRATION ================ 57344.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57344.5 LDB: Largest compute 3033 load 0.041970 is 14.0% of average load 0.299916 LDB: Average compute 0.010236 is 3.4% of average load 0.299916 LDB: TIME 57344.5 LOAD: AVG 0.299916 MAX 0.322745 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 57344.5 LOAD: AVG 0.299916 MAX 0.322745 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 57344.5 LOAD: AVG 0.299916 MAX 0.316106 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 57344.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 57344.5 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 244.133 -15.2225 149.949 -15.2225 -42.5029 65.7401 149.949 65.7401 703.742 GPRESSURE: 49240000 394.275 -64.289 169.679 32.3903 26.5655 42.3667 187.943 177.388 545.237 PRESSAVG: 49240000 -56.3634 6.57522 -18.381 6.57522 30.7839 -66.7119 -18.381 -66.7119 2.08281 GPRESSAVG: 49240000 -56.9065 6.20175 -18.0988 8.27638 30.8365 -65.9857 -18.6819 -67.4424 0.0471734 TIMING: 49240000 CPU: 57343.1, 0.00842656/step Wall: 57343.1, 0.00842656/step, 1.77894 hours remaining, 3881.890625 MB of memory 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 1845.1795 10249.0505 6829.5195 83.7635 -67884.2938 -410.9102 0.0000 0.0000 21948.6552 -27339.0357 310.2154 -49287.6909 -27167.8205 310.5159 301.7906 322.0257 311403.0485 -7.8322 -8.6743 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49240000 PRESSURE: 49240500 -871.751 -213.284 -50.0474 -213.284 578.937 -30.1168 -50.0474 -30.1168 127.577 GPRESSURE: 49240500 -636.23 -165.243 -232.428 -211.69 708.254 28.3335 -106.086 -391.477 -145.62 PRESSAVG: 49240500 26.4982 31.5335 60.9872 31.5335 43.3035 16.8721 60.9872 16.8721 20.1838 GPRESSAVG: 49240500 25.0637 32.8206 60.9046 31.5221 42.6021 15.8196 63.6063 17.6484 21.1256 TIMING: 49240500 CPU: 57347.3, 0.00839587/step Wall: 57347.3, 0.00839587/step, 1.7713 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49240500 1847.7486 10321.5187 6838.9277 69.0981 -67686.9276 -545.0775 0.0000 0.0000 22098.0623 -27056.6497 312.3271 -49154.7120 -26876.1220 310.3371 -55.0791 -24.5320 311721.4776 29.9951 29.5971 PRESSURE: 49241000 509.651 112.153 -127.067 112.153 -235.461 406.295 -127.067 406.295 203.258 GPRESSURE: 49241000 404.38 120.655 -124.467 108.502 -132.682 414.144 19.1457 410.612 246.893 PRESSAVG: 49241000 -46.8396 43.683 42.6911 43.683 61.6258 67.9843 42.6911 67.9843 31.0956 GPRESSAVG: 49241000 -46.658 43.5548 41.7829 43.6198 63.4333 66.5303 44.5406 66.8741 30.8193 TIMING: 49241000 CPU: 57351.5, 0.0084049/step Wall: 57351.5, 0.0084049/step, 1.77203 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49241000 1885.3266 10235.3842 6824.3251 82.1854 -67809.0221 -611.4779 0.0000 0.0000 22161.9756 -27231.3031 313.2304 -49393.2787 -27056.7827 310.9507 159.1492 172.8635 311790.1559 15.2939 15.8648 PRESSURE: 49241500 -84.2748 -5.34119 278.065 -5.34119 -124.195 68.1697 278.065 68.1697 196.635 GPRESSURE: 49241500 42.8507 44.5263 128.331 -214.288 -13.7106 -59.051 77.1574 -92.2207 49.0124 PRESSAVG: 49241500 62.7481 16.1782 -2.78435 16.1782 -13.716 45.3847 -2.78435 45.3847 -0.13622 GPRESSAVG: 49241500 61.1903 15.7425 -5.36536 16.9755 -11.662 43.3595 -3.07027 46.0163 -1.31059 TIMING: 49241500 CPU: 57355.7, 0.00844421/step Wall: 57355.7, 0.00844421/step, 1.77915 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49241500 1837.1255 10403.5936 6914.0861 92.8401 -67668.3740 -646.8584 0.0000 0.0000 22033.1060 -27034.4812 311.4090 -49067.5871 -26862.0844 310.6882 -3.9449 26.0508 311821.4474 16.2986 16.0726 LDB: ============= START OF LOAD BALANCING ============== 57357.6 LDB: ============== END OF LOAD BALANCING =============== 57357.6 LDB: =============== DONE WITH MIGRATION ================ 57357.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57358 LDB: Largest compute 2942 load 0.042442 is 14.1% of average load 0.299989 LDB: Average compute 0.010258 is 3.4% of average load 0.299989 LDB: TIME 57358 LOAD: AVG 0.299989 MAX 0.324086 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 57358 LOAD: AVG 0.299989 MAX 0.324086 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 57358 LOAD: AVG 0.299989 MAX 0.316432 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 57358 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 57358 PRESSURE: 49242000 358.879 -75.2961 -443.821 -75.2961 71.7081 1.64421 -443.821 1.64421 -174.607 GPRESSURE: 49242000 393.367 -96.7175 -477.609 -7.03798 -3.95134 -27.7374 -419.366 -28.0367 -158.579 PRESSAVG: 49242000 2.11515 4.47217 39.6985 4.47217 -11.2291 -6.84739 39.6985 -6.84739 1.1992 GPRESSAVG: 49242000 2.69306 6.07261 40.5178 4.02407 -11.4581 -6.8935 38.4193 -6.76467 4.05673 TIMING: 49242000 CPU: 57359.9, 0.00844003/step Wall: 57359.9, 0.00844003/step, 1.77709 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49242000 1985.9301 10425.2681 6865.6904 82.5063 -67631.6302 -571.1514 0.0000 0.0000 21980.5964 -26862.7902 310.6669 -48843.3866 -26698.5991 312.2599 85.3270 76.9455 311947.7413 -2.6382 -1.5694 PRESSURE: 49242500 -101.552 36.1185 -192.538 36.1185 409.789 -176.947 -192.538 -176.947 105.932 GPRESSURE: 49242500 -37.9141 166.534 -223.804 260.119 371.616 -34.833 -142.772 -226.381 142.158 PRESSAVG: 49242500 -8.70122 35.8476 -38.5806 35.8476 -14.466 18.9851 -38.5806 18.9851 0.134097 GPRESSAVG: 49242500 -9.34898 35.7674 -38.018 34.1046 -13.3611 15.1087 -39.2848 21.1503 0.532573 TIMING: 49242500 CPU: 57364.2, 0.00850385/step Wall: 57364.2, 0.00850385/step, 1.78935 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49242500 1897.6864 10253.9128 6897.6273 85.2207 -67915.8827 -439.5923 0.0000 0.0000 21965.7378 -27255.2901 310.4569 -49221.0278 -27089.9034 311.6911 138.0566 158.6200 311645.9456 -7.6777 -7.3925 PRESSURE: 49243000 145.166 400.934 21.0374 400.934 -735.11 54.8581 21.0374 54.8581 63.7051 GPRESSURE: 49243000 219.355 259.96 -166.373 335.54 -648.984 253.045 -37.3761 133.795 42.8087 PRESSAVG: 49243000 22.4763 44.956 -25.9111 44.956 -45.2121 -42.1214 -25.9111 -42.1214 7.94774 GPRESSAVG: 49243000 22.9872 44.121 -25.6809 45.0701 -47.0914 -38.3802 -27.2478 -42.4912 5.71724 TIMING: 49243000 CPU: 57368.4, 0.00845361/step Wall: 57368.4, 0.00845361/step, 1.77761 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49243000 1829.0462 10356.1874 6829.7282 87.2053 -67598.8367 -676.1435 0.0000 0.0000 22027.0834 -27145.7297 311.3239 -49172.8130 -26981.0934 310.0340 -175.4131 -128.9403 310875.2429 -4.9294 -6.1290 LDB: ============= START OF LOAD BALANCING ============== 57371.2 LDB: ============== END OF LOAD BALANCING =============== 57371.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 57371.2 LDB: ============= START OF LOAD BALANCING ============== 57371.5 LDB: Largest compute 2970 load 0.042571 is 14.2% of average load 0.300459 LDB: Average compute 0.010252 is 3.4% of average load 0.300459 LDB: TIME 57371.5 LOAD: AVG 0.300459 MAX 0.323944 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 57371.5 LOAD: AVG 0.300459 MAX 0.323944 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 57371.5 LOAD: AVG 0.300459 MAX 0.316985 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 57371.5 LDB: =============== DONE WITH MIGRATION ================ 57371.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49243500 179.273 26.5941 1.28809 26.5941 -184.509 201.734 1.28809 201.734 -291.899 GPRESSURE: 49243500 250.691 142.3 -141.717 48.2908 -179.547 125.404 137.975 292.344 -255.22 PRESSAVG: 49243500 34.0967 14.5865 55.7838 14.5865 -52.4141 52.8511 55.7838 52.8511 -10.7409 GPRESSAVG: 49243500 33.9988 14.2974 56.972 14.269 -53.3688 50.6142 56.2138 53.2441 -10.5542 TIMING: 49243500 CPU: 57372.6, 0.00846962/step Wall: 57372.6, 0.00846962/step, 1.7798 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49243500 1862.8026 10252.0008 6889.2295 89.8039 -67662.7725 -495.0235 0.0000 0.0000 22072.7214 -26991.2379 311.9690 -49063.9593 -26803.8796 310.5095 -99.0449 -61.3587 310562.3129 -9.6861 -9.9747 PRESSURE: 49244000 -193.229 -139.915 -391.543 -139.915 -487.589 -87.5864 -391.543 -87.5864 79.0365 GPRESSURE: 49244000 -69.5612 -245.349 -418.505 -102.031 -500.135 -142.215 -277.639 -167.535 32.2785 PRESSAVG: 49244000 64.2786 42.4039 -3.70784 42.4039 -44.651 6.92278 -3.70784 6.92278 17.0629 GPRESSAVG: 49244000 63.9438 42.3355 -4.37118 41.139 -43.7757 6.00603 -3.44793 7.54282 17.2694 TIMING: 49244000 CPU: 57376.9, 0.00853098/step Wall: 57376.9, 0.00853098/step, 1.79151 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49244000 1898.2611 10415.5296 6844.5689 85.1593 -67608.6035 -580.8902 0.0000 0.0000 21934.2037 -27011.7711 310.0112 -48945.9748 -26842.9876 310.8511 -200.5939 -179.1393 312791.8572 12.2302 12.4792 PRESSURE: 49244500 93.1409 416.71 32.0212 416.71 -644.101 -1.90005 32.0212 -1.90005 314.467 GPRESSURE: 49244500 82.3898 130.231 -15.6982 361.232 -574.441 -53.6684 79.8926 34.9951 264.347 PRESSAVG: 49244500 4.10257 23.4496 -8.99256 23.4496 -69.0397 -6.42106 -8.99256 -6.42106 -7.39979 GPRESSAVG: 49244500 4.26328 23.6194 -10.8824 23.2979 -69.9933 -8.79628 -9.86576 -5.86734 -7.72925 TIMING: 49244500 CPU: 57381.1, 0.00843669/step Wall: 57381.1, 0.00843669/step, 1.77053 hours remaining, 3881.890625 MB of memory in use. ENERGY: 49244500 1882.3054 10376.4707 6909.5146 81.7819 -67459.7318 -602.1024 0.0000 0.0000 21921.8093 -26889.9522 309.8360 -48811.7616 -26722.2955 310.5918 -78.8308 -75.9013 312310.7180 -24.1123 -24.4864 LDB: ============= START OF LOAD BALANCING ============== 57384.7 LDB: ============== END OF LOAD BALANCING =============== 57384.7 LDB: =============== DONE WITH MIGRATION ================ 57384.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57385.1 LDB: Largest compute 1106 load 0.041965 is 14.0% of average load 0.298916 LDB: Average compute 0.010171 is 3.4% of average load 0.298916 LDB: TIME 57385.1 LOAD: AVG 0.298916 MAX 0.323814 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.89 MB LDB: TIME 57385.1 LOAD: AVG 0.298916 MAX 0.323814 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: TIME 57385.1 LOAD: AVG 0.298916 MAX 0.31527 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3881.89 MB LDB: ============== END OF LOAD BALANCING =============== 57385.1 LDB: =============== DONE WITH MIGRATION ================ 57385.1 Info: useSync: 1 useProxySync: 0 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 -472.172 -391.892 -60.5221 -391.892 105.851 285.797 -60.5221 285.797 -327.592 GPRESSURE: 49245000 -500.83 -253.042 -101.584 -266.333 118.113 300.44 -238.104 10.8912 -246.074 PRESSAVG: 49245000 -45.3487 25.273 47.5524 25.273 48.5718 38.464 47.5524 38.464 7.67387 GPRESSAVG: 49245000 -46.8276 26.4519 46.5923 24.7624 48.0419 39.0742 47.5377 38.8353 6.71302 TIMING: 49245000 CPU: 57385.3, 0.00843362/step Wall: 57385.3, 0.00843362/step, 1.76872 hours remaining, 3882.019531 MB of memory 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 1813.3648 10337.0939 6924.7806 93.4879 -67779.1753 -497.7641 0.0000 0.0000 21957.4147 -27150.7974 310.3392 -49108.2121 -26977.0509 311.9152 -231.3043 -209.5970 312397.6840 3.6323 2.6425 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49245000 PRESSURE: 49245500 -145.8 -204.149 56.1536 -204.149 -618.296 113.662 56.1536 113.662 -615.75 GPRESSURE: 49245500 -328.097 -180.038 -39.4619 -201.984 -499.89 116.639 94.7127 149.758 -465.649 PRESSAVG: 49245500 -51.3398 20.6164 -4.50798 20.6164 75.2677 -11.3924 -4.50798 -11.3924 -10.9884 GPRESSAVG: 49245500 -50.0076 21.042 -4.2441 21.3234 76.7998 -13.1011 -7.00371 -12.2477 -10.7101 TIMING: 49245500 CPU: 57389.5, 0.00843295/step Wall: 57389.5, 0.00843295/step, 1.76741 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49245500 1880.7267 10483.4634 6914.1848 87.1838 -67541.4052 -740.2763 0.0000 0.0000 21905.7352 -27010.3877 309.6088 -48916.1229 -26840.7299 311.4307 -459.9485 -431.2121 311634.5096 4.3132 5.3607 PRESSURE: 49246000 385.149 451.484 109.207 451.484 17.0862 151.633 109.207 151.633 504.901 GPRESSURE: 49246000 233.216 400.298 73.101 614.986 173.891 261.756 -143.02 -77.6429 459.368 PRESSAVG: 49246000 -42.3304 35.3328 -39.199 35.3328 9.25912 -19.0382 -39.199 -19.0382 10.517 GPRESSAVG: 49246000 -42.1266 36.8911 -40.1818 36.6146 9.00679 -20.8194 -38.9349 -19.7884 10.544 TIMING: 49246000 CPU: 57393.8, 0.00851396/step Wall: 57393.8, 0.00851396/step, 1.7832 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49246000 1870.1323 10394.2851 6891.5362 72.2912 -67995.9266 -269.6761 0.0000 0.0000 22169.1215 -26868.2363 313.3314 -49037.3579 -26700.9005 312.1283 302.3788 288.8248 310870.1679 -7.5181 -7.5253 LDB: ============= START OF LOAD BALANCING ============== 57398.3 LDB: ============== END OF LOAD BALANCING =============== 57398.3 LDB: =============== DONE WITH MIGRATION ================ 57398.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57398.6 LDB: Largest compute 1392 load 0.043136 is 14.3% of average load 0.300954 LDB: Average compute 0.010241 is 3.4% of average load 0.300954 LDB: TIME 57398.6 LOAD: AVG 0.300954 MAX 0.327247 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 57398.6 LOAD: AVG 0.300954 MAX 0.327247 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 57398.7 LOAD: AVG 0.300954 MAX 0.317401 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 57398.7 LDB: =============== DONE WITH MIGRATION ================ 57398.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49246500 -517.472 -107.119 -43.2109 -107.119 -156.59 137.393 -43.2109 137.393 -161.308 GPRESSURE: 49246500 -512.522 -183.101 -190.643 -19.4523 -201.897 61.7165 88.303 -36.7079 -26.6068 PRESSAVG: 49246500 25.1514 10.0668 -17.3373 10.0668 6.28211 -36.5104 -17.3373 -36.5104 22.6411 GPRESSAVG: 49246500 27.2969 11.6686 -16.688 9.83585 5.82769 -36.045 -17.4168 -36.5992 24.6341 TIMING: 49246500 CPU: 57398, 0.00849937/step Wall: 57398, 0.00849937/step, 1.77897 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49246500 1876.1267 10435.0399 6912.6004 91.0414 -67816.9275 -620.0519 0.0000 0.0000 21864.5655 -27257.6056 309.0269 -49122.1711 -27080.8858 311.6368 -278.4565 -247.0084 312916.3505 18.0249 19.2529 PRESSURE: 49247000 90.3094 34.8192 -503.296 34.8192 412.355 -522.396 -503.296 -522.396 539.303 GPRESSURE: 49247000 5.73289 194.618 -661.367 -23.495 537.464 -589.118 -629.038 -500.45 593.984 PRESSAVG: 49247000 -58.2868 19.6296 -53.4826 19.6296 57.2541 -6.95145 -53.4826 -6.95145 0.734462 GPRESSAVG: 49247000 -58.8474 19.4271 -55.618 22.0504 57.8702 -8.43757 -54.5016 -7.17064 -0.748122 TIMING: 49247000 CPU: 57402.3, 0.00847544/step Wall: 57402.3, 0.00847544/step, 1.77278 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49247000 1859.7090 10337.8044 6923.8169 80.2161 -68041.8726 -532.9209 0.0000 0.0000 21923.0533 -27450.1938 309.8536 -49373.2471 -27278.5340 309.1610 347.3226 379.0602 311378.9212 -0.0994 -0.5751 PRESSURE: 49247500 -322.659 684.943 -8.96757 684.943 650.579 -42.079 -8.96757 -42.079 -316.725 GPRESSURE: 49247500 -148.057 590.438 -130.049 581.581 433.307 -96.9891 -154.726 -174.207 -230.173 PRESSAVG: 49247500 34.2538 41.9396 -59.6892 41.9396 28.642 -33.9613 -59.6892 -33.9613 -0.0478749 GPRESSAVG: 49247500 34.5044 41.0976 -57.8442 41.9485 28.1319 -34.8903 -59.134 -34.4664 -0.186776 TIMING: 49247500 CPU: 57406.5, 0.00842696/step Wall: 57406.5, 0.00842696/step, 1.76147 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49247500 1814.9670 10338.7234 6878.1081 89.8381 -67848.2282 -615.1319 0.0000 0.0000 21891.3648 -27450.3586 309.4057 -49341.7234 -27276.5638 309.2258 3.7315 18.3589 312217.1633 20.9493 20.8165 LDB: ============= START OF LOAD BALANCING ============== 57411.8 LDB: ============== END OF LOAD BALANCING =============== 57411.8 LDB: =============== DONE WITH MIGRATION ================ 57411.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57412.2 LDB: Largest compute 1392 load 0.040244 is 13.4% of average load 0.299449 LDB: Average compute 0.010238 is 3.4% of average load 0.299449 LDB: TIME 57412.2 LOAD: AVG 0.299449 MAX 0.323426 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 57412.2 LOAD: AVG 0.299449 MAX 0.323426 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 57412.2 LOAD: AVG 0.299449 MAX 0.315695 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 57412.2 LDB: =============== DONE WITH MIGRATION ================ 57412.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49248000 -323.798 23.5652 -448.708 23.5652 -173.054 106.215 -448.708 106.215 146.796 GPRESSURE: 49248000 -506.324 -179.058 -523.572 -18.5757 -79.0098 172.83 -399.241 -47.148 307.772 PRESSAVG: 49248000 -34.8113 -22.6728 -31.681 -22.6728 18.8539 -33.5081 -31.681 -33.5081 2.75201 GPRESSAVG: 49248000 -35.1786 -23.8112 -32.6809 -25.3146 17.4624 -33.1892 -31.8259 -35.2963 3.22064 TIMING: 49248000 CPU: 57410.7, 0.00845935/step Wall: 57410.7, 0.00845935/step, 1.76706 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49248000 1813.5724 10251.8169 6880.3625 75.0110 -67648.6325 -576.7429 0.0000 0.0000 21770.3206 -27434.2920 307.6949 -49204.6126 -27274.8888 308.3471 -116.6855 -92.5208 312637.1556 -4.4018 -4.8318 PRESSURE: 49248500 213.354 418.068 147.616 418.068 309.122 -518.532 147.616 -518.532 425.747 GPRESSURE: 49248500 163.376 442.021 15.2719 453.987 333.85 -449.032 410.062 -487.74 539.644 PRESSAVG: 49248500 -16.8117 4.49837 -11.4986 4.49837 93.1944 -75.6767 -11.4986 -75.6767 3.36723 GPRESSAVG: 49248500 -17.0858 3.54003 -11.0488 9.09421 93.9263 -76.764 -11.986 -75.1745 0.724626 TIMING: 49248500 CPU: 57415, 0.00849321/step Wall: 57415, 0.00849321/step, 1.77296 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49248500 1907.4126 10403.0457 6929.8186 77.8818 -67869.3578 -554.2430 0.0000 0.0000 22159.3697 -26946.0725 313.1936 -49105.4422 -26768.8758 310.3970 316.0743 345.6233 310840.2382 26.5833 25.8551 PRESSURE: 49249000 -54.6826 85.4798 -243.518 85.4798 -544.782 -263.5 -243.518 -263.5 -133.345 GPRESSURE: 49249000 -34.1422 161.205 -169.732 142.317 -421.022 -316.519 -335.213 -277.958 -239.055 PRESSAVG: 49249000 -24.6319 19.5224 7.60912 19.5224 7.52727 -55.6037 7.60912 -55.6037 12.372 GPRESSAVG: 49249000 -24.934 20.2267 8.9222 17.3672 7.36982 -55.9022 7.72223 -54.7255 13.9165 TIMING: 49249000 CPU: 57419.2, 0.00841573/step Wall: 57419.2, 0.00841572/step, 1.75561 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49249000 1885.7253 10341.5910 6865.3824 90.0745 -67878.3183 -417.6859 0.0000 0.0000 21946.5134 -27166.7175 310.1852 -49113.2310 -26988.7767 311.2616 -244.2699 -231.4063 311784.6112 -1.5775 -1.2159 PRESSURE: 49249500 -265.293 86.218 119.762 86.218 -51.3532 334.8 119.762 334.8 288.064 GPRESSURE: 49249500 -96.6516 115.444 120.595 257.403 -145.356 354.236 296.988 294.1 272.557 PRESSAVG: 49249500 21.5805 19.6641 -57.359 19.6641 8.80066 -0.414255 -57.359 -0.414255 -14.5487 GPRESSAVG: 49249500 23.6129 21.0939 -58.3836 18.1217 7.93853 1.59409 -56.3854 -1.24353 -15.1166 TIMING: 49249500 CPU: 57423.4, 0.00843352/step Wall: 57423.4, 0.00843352/step, 1.75816 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49249500 1922.0733 10280.8030 6862.1342 93.6647 -67646.8935 -491.9758 0.0000 0.0000 21832.5592 -27147.6349 308.5746 -48980.1941 -26963.3405 310.7576 -9.5274 10.1831 311856.9470 5.2775 5.4783 LDB: ============= START OF LOAD BALANCING ============== 57425.4 LDB: ============== END OF LOAD BALANCING =============== 57425.4 LDB: =============== DONE WITH MIGRATION ================ 57425.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57425.7 LDB: Largest compute 1392 load 0.042109 is 14.1% of average load 0.298686 LDB: Average compute 0.010198 is 3.4% of average load 0.298686 LDB: TIME 57425.7 LOAD: AVG 0.298686 MAX 0.323456 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 57425.7 LOAD: AVG 0.298686 MAX 0.323456 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 57425.7 LOAD: AVG 0.298686 MAX 0.314867 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 57425.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 57425.7 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 -447.334 -371.937 196.924 -371.937 -332.179 -92.2511 196.924 -92.2511 -164.555 GPRESSURE: 49250000 -373.097 -326.617 159.961 -317.672 -270.325 -197.438 182.078 -308.278 -227.703 PRESSAVG: 49250000 -78.3563 25.4315 34.9908 25.4315 90.8967 -26.4602 34.9908 -26.4602 16.1419 GPRESSAVG: 49250000 -81.3204 23.9545 34.0029 26.9309 92.0976 -28.3668 36.5414 -25.0447 16.3837 TIMING: 49250000 CPU: 57427.6, 0.00847331/step Wall: 57427.6, 0.0084733/step, 1.76527 hours remaining, 3882.019531 MB of memory 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 1838.6862 10407.1738 6853.4831 76.5971 -67734.8548 -698.9751 0.0000 0.0000 22031.1283 -27226.7614 311.3811 -49257.8897 -27046.2855 311.0709 -314.6894 -290.3751 310912.6614 9.5608 9.0536 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49250000 PRESSURE: 49250500 -346.446 -4.84896 -79.3299 -4.84896 -820.434 -473.955 -79.3299 -473.955 299.081 GPRESSURE: 49250500 -238.012 -303.907 26.2197 -76.7961 -822.046 -619.322 -131.45 -319.291 284.857 PRESSAVG: 49250500 -28.2573 -27.6292 5.79036 -27.6292 2.23884 -0.752196 5.79036 -0.752196 2.37659 GPRESSAVG: 49250500 -28.3962 -25.7344 6.27641 -25.5891 1.02311 0.896569 4.03694 0.157396 1.7541 TIMING: 49250500 CPU: 57431.9, 0.00845345/step Wall: 57431.9, 0.00845345/step, 1.75996 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49250500 1882.4760 10398.9175 6888.7978 82.7341 -67866.3680 -548.1266 0.0000 0.0000 21944.0193 -27217.5499 310.1499 -49161.5692 -27062.1865 309.8091 -289.2664 -258.4002 311385.3172 -7.8806 -8.5397 PRESSURE: 49251000 493.588 -159.329 -119.499 -159.329 254.786 201.725 -119.499 201.725 -131.419 GPRESSURE: 49251000 624.215 -148.691 -19.2221 -172.794 208.828 -57.043 -111.556 312.998 -102.805 PRESSAVG: 49251000 -28.9256 42.5199 -50.072 42.5199 57.379 44.9859 -50.072 44.9859 -3.30404 GPRESSAVG: 49251000 -28.8859 43.3224 -51.1543 42.9225 57.4515 45.6506 -46.1337 45.9582 -2.17585 TIMING: 49251000 CPU: 57436.1, 0.00841917/step Wall: 57436.1, 0.00841917/step, 1.75166 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49251000 1868.3922 10373.8864 6843.3872 82.2687 -67811.4286 -575.6376 0.0000 0.0000 21807.9244 -27411.2073 308.2264 -49219.1317 -27247.7779 310.2207 205.6519 243.4126 310092.5558 8.3831 8.7966 LDB: ============= START OF LOAD BALANCING ============== 57438.9 LDB: ============== END OF LOAD BALANCING =============== 57438.9 LDB: =============== DONE WITH MIGRATION ================ 57438.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57439.2 LDB: Largest compute 468 load 0.042936 is 14.2% of average load 0.301323 LDB: Average compute 0.010294 is 3.4% of average load 0.301323 LDB: TIME 57439.2 LOAD: AVG 0.301323 MAX 0.32725 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 57439.2 LOAD: AVG 0.301323 MAX 0.32725 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 57439.2 LOAD: AVG 0.301323 MAX 0.317454 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 57439.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 57439.2 PRESSURE: 49251500 -342.13 48.3353 -362.247 48.3353 -134.469 233.666 -362.247 233.666 73.8883 GPRESSURE: 49251500 -217.749 5.29209 -283.472 197.753 -112.95 235.864 -397.139 363.01 -44.8139 PRESSAVG: 49251500 -14.8377 6.18288 -26.4593 6.18288 16.7076 -19.5151 -26.4593 -19.5151 -17.9887 GPRESSAVG: 49251500 -13.0019 4.72059 -26.0242 7.21175 16.3647 -20.4945 -26.7251 -20.3563 -17.4764 TIMING: 49251500 CPU: 57440.3, 0.00845967/step Wall: 57440.3, 0.00845967/step, 1.75891 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49251500 1867.9944 10293.0483 6932.7328 79.8931 -67879.6927 -556.1250 0.0000 0.0000 22026.7916 -27235.3575 311.3198 -49262.1491 -27064.3805 310.0901 -134.2369 -125.1710 309625.5874 -5.3730 -4.7045 PRESSURE: 49252000 -341.464 266.152 -204.366 266.152 439.113 -181.856 -204.366 -181.856 -611.552 GPRESSURE: 49252000 -312.211 258.81 -242.388 326.179 357.059 -86.778 -191.799 -105.567 -569.845 PRESSAVG: 49252000 -48.1807 1.02273 -53.3347 1.02273 9.36226 6.90768 -53.3347 6.90768 3.7243 GPRESSAVG: 49252000 -49.0821 -0.140861 -54.6831 0.913764 9.16085 7.57002 -53.0606 6.91675 2.31367 TIMING: 49252000 CPU: 57444.5, 0.00841073/step Wall: 57444.5, 0.00841073/step, 1.74756 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49252000 1840.8199 10239.6525 6919.6550 96.1724 -67653.2532 -691.2902 0.0000 0.0000 21736.8958 -27511.3476 307.2225 -49248.2435 -27347.0910 309.6972 -171.3011 -174.9991 310908.6651 -11.6980 -12.5359 PRESSURE: 49252500 428.636 78.7513 -111.992 78.7513 69.3599 78.472 -111.992 78.472 376.299 GPRESSURE: 49252500 496.425 117.905 -53.7955 15.9678 144.97 187.904 -136.902 152.118 326.309 PRESSAVG: 49252500 8.816 17.2099 -70.9368 17.2099 -21.4205 47.2318 -70.9368 47.2318 -12.7224 GPRESSAVG: 49252500 8.8992 17.7936 -66.7163 17.7025 -21.0118 45.8198 -72.9882 46.4885 -11.8504 TIMING: 49252500 CPU: 57448.7, 0.00839523/step Wall: 57448.7, 0.00839523/step, 1.74318 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49252500 1852.7406 10300.9415 6926.8157 79.3923 -68083.5388 -471.2259 0.0000 0.0000 21866.0405 -27528.8340 309.0478 -49394.8746 -27357.6972 309.6945 291.4315 322.5679 309693.8524 -8.4423 -7.9877 LDB: ============= START OF LOAD BALANCING ============== 57452.4 LDB: ============== END OF LOAD BALANCING =============== 57452.4 LDB: =============== DONE WITH MIGRATION ================ 57452.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57452.7 LDB: Largest compute 1414 load 0.044108 is 14.7% of average load 0.300962 LDB: Average compute 0.010262 is 3.4% of average load 0.300962 LDB: TIME 57452.7 LOAD: AVG 0.300962 MAX 0.323841 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 57452.7 LOAD: AVG 0.300962 MAX 0.323841 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 57452.7 LOAD: AVG 0.300962 MAX 0.317436 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 57452.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 57452.7 PRESSURE: 49253000 -239.308 102.144 101.196 102.144 -273.063 -249.944 101.196 -249.944 352.559 GPRESSURE: 49253000 -271.793 17.7484 310.026 -75.2322 -187.801 -247.401 223.797 -254.162 381.966 PRESSAVG: 49253000 52.3861 25.0443 14.7203 25.0443 -47.2991 0.280919 14.7203 0.280919 -9.34347 GPRESSAVG: 49253000 52.9276 25.1901 13.9103 25.3684 -47.5983 2.61213 15.2716 0.869079 -9.5653 TIMING: 49253000 CPU: 57452.9, 0.00845187/step Wall: 57452.9, 0.00845187/step, 1.75376 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49253000 1859.7605 10307.1516 6914.3444 82.5422 -68035.2872 -570.8333 0.0000 0.0000 22039.5554 -27402.7664 311.5002 -49442.3218 -27233.1966 310.2088 -53.2708 -25.8760 310681.6135 -1.4188 -1.4120 PRESSURE: 49253500 52.2909 -318.655 -60.0015 -318.655 -948.134 -42.1157 -60.0015 -42.1157 -1.64305 GPRESSURE: 49253500 -134.63 -304.101 -31.5899 -516.92 -816.582 144.705 -58.9415 -106.275 74.0669 PRESSAVG: 49253500 49.9533 17.1303 18.4344 17.1303 42.4612 -34.9668 18.4344 -34.9668 5.11363 GPRESSAVG: 49253500 51.3562 18.1393 17.8172 16.7541 42.9155 -35.7801 18.3906 -34.5855 5.62192 TIMING: 49253500 CPU: 57457.1, 0.00839181/step Wall: 57457.1, 0.00839181/step, 1.74014 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49253500 1864.6142 10309.3754 6930.0752 79.9960 -67456.2151 -842.5087 0.0000 0.0000 22074.4532 -27040.2099 311.9934 -49114.6631 -26860.6300 310.6021 -299.1619 -292.3816 311818.7457 32.5094 33.2979 PRESSURE: 49254000 -438.888 257.849 -43.3162 257.849 -54.09 79.8664 -43.3162 79.8664 319.975 GPRESSURE: 49254000 -318.222 62.639 -139.747 221.409 33.8082 121.937 -142.31 227.071 160.096 PRESSAVG: 49254000 31.1241 29.0109 28.7356 29.0109 -11.3764 27.801 28.7356 27.801 20.7495 GPRESSAVG: 49254000 31.7386 29.9527 32.7614 30.3854 -11.2769 27.1248 30.9147 28.1517 19.7881 TIMING: 49254000 CPU: 57461.3, 0.00840447/step Wall: 57461.3, 0.00840447/step, 1.74159 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49254000 1843.5312 10250.8725 6838.7883 90.3391 -67766.6304 -541.6038 0.0000 0.0000 22238.9348 -27045.7683 314.3182 -49284.7030 -26859.7992 311.5941 -57.6678 -41.4393 310817.9679 13.4991 13.4166 LDB: ============= START OF LOAD BALANCING ============== 57465.8 LDB: ============== END OF LOAD BALANCING =============== 57465.8 LDB: =============== DONE WITH MIGRATION ================ 57465.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57466.1 LDB: Largest compute 2989 load 0.041943 is 14.0% of average load 0.299380 LDB: Average compute 0.010228 is 3.4% of average load 0.299380 LDB: TIME 57466.1 LOAD: AVG 0.29938 MAX 0.322003 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 57466.1 LOAD: AVG 0.29938 MAX 0.322003 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 57466.1 LOAD: AVG 0.29938 MAX 0.315656 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 57466.1 LDB: =============== DONE WITH MIGRATION ================ 57466.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49254500 -246.612 31.524 -219.018 31.524 -187.72 180.395 -219.018 180.395 -69.4093 GPRESSURE: 49254500 -266.223 -133.039 -437.053 -53.8996 -97.5057 241.543 -148.841 241.251 -80.6882 PRESSAVG: 49254500 14.2321 7.67641 31.0854 7.67641 22.7743 33.4268 31.0854 33.4268 15.9374 GPRESSAVG: 49254500 14.6104 8.34694 30.2438 7.98051 22.7771 31.8628 32.2455 34.7309 15.971 TIMING: 49254500 CPU: 57465.5, 0.00838881/step Wall: 57465.5, 0.00838881/step, 1.73718 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49254500 1900.6447 10335.1865 6905.1818 70.8001 -67849.7396 -635.2022 0.0000 0.0000 21955.0211 -27318.1075 310.3054 -49273.1286 -27142.0598 310.6249 -167.9139 -148.1389 311906.7155 17.6479 17.7862 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 -99.4253 -103.568 -181.463 -103.568 299.868 -502.221 -181.463 -502.221 -357.535 GPRESSURE: 49255000 -161.856 159.78 -133.536 -132.42 337.196 -547.366 -145.322 -498.981 -225.383 PRESSAVG: 49255000 -4.57793 -32.8965 -66.5677 -32.8965 -6.53404 22.5163 -66.5677 22.5163 -4.5666 GPRESSAVG: 49255000 -2.77013 -34.2438 -62.4814 -32.1943 -6.93941 23.4387 -67.3816 21.6786 -5.64722 TIMING: 49255000 CPU: 57469.8, 0.00849242/step Wall: 57469.8, 0.00849242/step, 1.75746 hours remaining, 3882.019531 MB of memory 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 1867.4418 10378.7111 6888.2929 84.6624 -68108.9296 -435.2741 0.0000 0.0000 22028.1144 -27296.9810 311.3385 -49325.0954 -27124.1403 310.5736 -52.3641 -16.6810 311172.8850 -5.2262 -5.1189 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49255000 PRESSURE: 49255500 72.2649 29.8764 12.1896 29.8764 233.643 -274.699 12.1896 -274.699 883.907 GPRESSURE: 49255500 69.8936 200.408 18.3925 -88.1472 390.741 -19.106 95.2206 -36.1751 756.751 PRESSAVG: 49255500 35.4386 9.67248 -62.2582 9.67248 -14.9386 -47.3776 -62.2582 -47.3776 2.84901 GPRESSAVG: 49255500 36.4448 10.4756 -62.4985 7.64714 -14.6157 -48.0383 -59.9744 -46.9057 4.21598 TIMING: 49255500 CPU: 57474, 0.00845809/step Wall: 57474, 0.00845809/step, 1.74918 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49255500 1917.5917 10406.9372 6899.7429 89.7306 -68123.8238 -421.6756 0.0000 0.0000 22040.8039 -27190.6930 311.5178 -49231.4970 -27021.1140 310.8582 396.6050 405.7953 310393.3928 7.7830 8.6817 LDB: ============= START OF LOAD BALANCING ============== 57479.3 LDB: ============== END OF LOAD BALANCING =============== 57479.3 LDB: =============== DONE WITH MIGRATION ================ 57479.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57479.7 LDB: Largest compute 1414 load 0.040884 is 13.6% of average load 0.299768 LDB: Average compute 0.010245 is 3.4% of average load 0.299768 LDB: TIME 57479.7 LOAD: AVG 0.299768 MAX 0.332117 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 57479.7 LOAD: AVG 0.299768 MAX 0.332117 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 57479.7 LOAD: AVG 0.299768 MAX 0.3159 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 57479.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 57479.7 PRESSURE: 49256000 -19.633 308.963 -63.0279 308.963 703.553 -101.735 -63.0279 -101.735 -483.747 GPRESSURE: 49256000 72.5861 266.486 -24.0427 94.9272 600.73 -53.2428 16.6426 -122.105 -428.827 PRESSAVG: 49256000 -43.7849 -65.3388 -33.7367 -65.3388 51.4158 32.5764 -33.7367 32.5764 5.55798 GPRESSAVG: 49256000 -45.1747 -66.1792 -32.94 -65.8356 49.3379 30.8041 -34.337 32.3559 5.08632 TIMING: 49256000 CPU: 57478.2, 0.00847187/step Wall: 57478.2, 0.00847187/step, 1.75085 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49256000 1905.3629 10311.3421 6874.9054 84.2165 -68096.5344 -489.1371 0.0000 0.0000 21775.4085 -27634.4361 307.7668 -49409.8447 -27463.0422 309.7383 66.7241 81.4964 310529.1634 4.3963 3.0832 PRESSURE: 49256500 -340.097 -160.973 416.66 -160.973 -152.799 29.1837 416.66 29.1837 -130.96 GPRESSURE: 49256500 -368.719 -69.3155 428.56 -52.9235 -201.038 -124.932 332.042 137.342 -21.7282 PRESSAVG: 49256500 -12.1103 -12.3679 -26.972 -12.3679 18.6373 91.3095 -26.972 91.3095 -13.0848 GPRESSAVG: 49256500 -10.4148 -12.3662 -26.6549 -13.7196 18.9041 90.9004 -24.7043 91.1401 -11.539 TIMING: 49256500 CPU: 57482.4, 0.00836105/step Wall: 57482.4, 0.00836106/step, 1.72679 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49256500 1867.0315 10368.5364 6884.4445 105.0685 -67938.8986 -441.5829 0.0000 0.0000 21915.1791 -27240.2213 309.7423 -49155.4005 -27065.9752 309.7172 -207.9519 -197.1614 311570.3962 -2.1859 -1.0166 PRESSURE: 49257000 383.691 160.967 157.036 160.967 305.227 -87.5483 157.036 -87.5483 -261.977 GPRESSURE: 49257000 456.944 -168.389 369.101 -96.7877 278.536 -141.885 99.194 22.6526 -225.744 PRESSAVG: 49257000 -3.21146 55.9335 15.9834 55.9335 -20.4592 54.8426 15.9834 54.8426 2.23374 GPRESSAVG: 49257000 -1.95159 54.3953 16.9487 57.7067 -20.2718 53.2452 14.4011 53.7663 1.61211 TIMING: 49257000 CPU: 57486.6, 0.0084698/step Wall: 57486.6, 0.0084698/step, 1.74807 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49257000 1914.8745 10358.1514 6924.8881 78.9738 -68022.2888 -445.8615 0.0000 0.0000 22014.1994 -27177.0630 311.1418 -49191.2624 -27013.5662 310.4843 142.3137 169.9120 310867.0972 -7.1457 -6.8704 PRESSURE: 49257500 1.0346 -552.45 201.078 -552.45 -579.981 127.426 201.078 127.426 168.61 GPRESSURE: 49257500 97.5862 -531.557 62.0955 -238.58 -583.794 270.723 175.212 5.42711 265.489 PRESSAVG: 49257500 43.5297 10.7943 -43.5336 10.7943 -43.041 61.1438 -43.5336 61.1438 -22.941 GPRESSAVG: 49257500 43.0948 11.2437 -45.3925 10.2208 -43.2327 61.9951 -43.8227 61.0784 -22.4753 TIMING: 49257500 CPU: 57490.8, 0.00840324/step Wall: 57490.8, 0.00840324/step, 1.73317 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49257500 1847.3847 10429.2700 6861.0366 90.9898 -68015.9090 -603.2427 0.0000 0.0000 21950.9377 -27439.5329 310.2477 -49390.4706 -27265.3478 311.1127 -136.7790 -73.5729 311924.9259 -7.4841 -7.5377 LDB: ============= START OF LOAD BALANCING ============== 57492.8 LDB: ============== END OF LOAD BALANCING =============== 57492.8 LDB: =============== DONE WITH MIGRATION ================ 57492.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57493.1 LDB: Largest compute 140 load 0.040554 is 13.5% of average load 0.299778 LDB: Average compute 0.010225 is 3.4% of average load 0.299778 LDB: TIME 57493.2 LOAD: AVG 0.299778 MAX 0.318105 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 57493.2 LOAD: AVG 0.299778 MAX 0.318105 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 57493.2 LOAD: AVG 0.299778 MAX 0.315772 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 57493.2 LDB: =============== DONE WITH MIGRATION ================ 57493.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49258000 -753.72 336.672 361.309 336.672 168.556 49.5711 361.309 49.5711 545.15 GPRESSURE: 49258000 -573.398 197.868 329.987 300.052 80.0453 196.926 321.212 -52.0332 437.078 PRESSAVG: 49258000 -62.303 17.8842 18.5103 17.8842 47.6258 -6.75336 18.5103 -6.75336 -15.5819 GPRESSAVG: 49258000 -62.1622 17.0407 22.04 17.7912 47.5581 -7.94486 15.8785 -5.72468 -15.9109 TIMING: 49258000 CPU: 57495.1, 0.00844004/step Wall: 57495.1, 0.00844004/step, 1.73959 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49258000 1878.6713 10340.8312 6892.0401 81.6483 -68061.1634 -441.7350 0.0000 0.0000 21695.0164 -27614.6912 306.6306 -49309.7075 -27453.9359 308.6748 -13.3381 -18.7582 310466.5364 -10.0863 -10.1716 PRESSURE: 49258500 -214.361 -235.851 168.567 -235.851 254.356 93.7206 168.567 93.7206 24.0894 GPRESSURE: 49258500 -197.214 -100.468 111.575 -140.77 200.576 93.5152 -8.03728 63.9697 84.7403 PRESSAVG: 49258500 1.78415 63.9169 -32.191 63.9169 14.2054 20.3484 -32.191 20.3484 2.38044 GPRESSAVG: 49258500 0.980123 65.0276 -32.8378 62.9085 13.584 22.8202 -33.8542 19.2649 2.70882 TIMING: 49258500 CPU: 57499.3, 0.00844214/step Wall: 57499.3, 0.00844214/step, 1.73885 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49258500 1884.0914 10336.9091 6830.6860 80.7573 -67877.2006 -447.0035 0.0000 0.0000 21839.6134 -27352.1469 308.6743 -49191.7603 -27183.8612 309.1708 21.3616 29.3672 312176.3892 6.1233 5.7576 PRESSURE: 49259000 -447.595 -237.824 -145.445 -237.824 -544.602 391.288 -145.445 391.288 231.479 GPRESSURE: 49259000 -398.235 -138.889 -197.378 33.222 -424.62 345.724 -85.5058 413.416 121.489 PRESSAVG: 49259000 -59.7486 15.6369 -38.6635 15.6369 63.1452 9.81654 -38.6635 9.81654 -3.61431 GPRESSAVG: 49259000 -58.2962 16.0841 -38.1088 17.6961 60.5985 7.85025 -38.4743 9.49048 -4.57998 TIMING: 49259000 CPU: 57503.5, 0.00852997/step Wall: 57503.5, 0.00852997/step, 1.75575 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49259000 1864.1649 10335.1946 6924.5919 77.0883 -67569.6252 -648.5366 0.0000 0.0000 21868.9971 -27148.1250 309.0896 -49017.1221 -26975.9491 310.9627 -253.5728 -233.7885 311675.7188 -0.0726 -0.7592 LDB: ============= START OF LOAD BALANCING ============== 57506.4 LDB: ============== END OF LOAD BALANCING =============== 57506.4 LDB: =============== DONE WITH MIGRATION ================ 57506.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57506.7 LDB: Largest compute 1392 load 0.043686 is 14.5% of average load 0.300680 LDB: Average compute 0.010231 is 3.4% of average load 0.300680 LDB: TIME 57506.7 LOAD: AVG 0.30068 MAX 0.331023 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 57506.7 LOAD: AVG 0.30068 MAX 0.331023 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 57506.7 LOAD: AVG 0.30068 MAX 0.316638 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 57506.7 LDB: =============== DONE WITH MIGRATION ================ 57506.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49259500 -214.443 114.665 139.354 114.665 -772.452 130.481 139.354 130.481 365.424 GPRESSURE: 49259500 -159.57 10.573 395.022 86.163 -739.966 112.298 8.09897 -27.0012 386.667 PRESSAVG: 49259500 38.4483 35.4723 -13.7412 35.4723 7.75025 62.9576 -13.7412 62.9576 7.06972 GPRESSAVG: 49259500 40.3451 35.4283 -12.2545 35.3507 6.71551 62.9387 -12.3193 63.9703 6.15065 TIMING: 49259500 CPU: 57507.8, 0.00857616/step Wall: 57507.8, 0.00857616/step, 1.76407 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49259500 1841.3507 10296.8394 6937.5342 73.3336 -67462.4840 -715.7900 0.0000 0.0000 22065.7351 -26963.4809 311.8702 -49029.2160 -26790.2943 310.6529 -207.1572 -170.9562 311738.4770 17.7561 17.7371 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 -131.01 129.089 95.72 129.089 37.5264 429.994 95.72 429.994 -764.431 GPRESSURE: 49260000 -120.945 -122.781 -45.6944 126.253 103.245 351.426 239.481 407.684 -753.06 PRESSAVG: 49260000 8.17033 17.4677 -14.0381 17.4677 -24.7293 4.75429 -14.0381 4.75429 17.6738 GPRESSAVG: 49260000 7.9123 14.9936 -14.4497 15.8344 -24.7101 4.55342 -14.3395 6.88724 17.2985 TIMING: 49260000 CPU: 57512.2, 0.00864418/step Wall: 57512.2, 0.00864418/step, 1.77686 hours remaining, 3882.019531 MB of memory 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 1854.1792 10354.9454 6873.8569 91.4858 -67793.7442 -580.8469 0.0000 0.0000 21951.8977 -27248.2262 310.2613 -49200.1239 -27076.6914 311.0823 -285.9715 -256.9200 312750.6125 0.3716 0.1669 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49260000 PRESSURE: 49260500 -502.951 -54.0307 -102.041 -54.0307 50.6763 -63.6798 -102.041 -63.6798 -219.069 GPRESSURE: 49260500 -547.106 -27.1993 -129.34 -51.1115 -10.3285 -92.6402 -151.096 -269.849 -150.161 PRESSAVG: 49260500 1.10588 -37.6477 -28.4587 -37.6477 68.6101 42.7995 -28.4587 42.7995 24.0837 GPRESSAVG: 49260500 0.277674 -35.8341 -29.7453 -36.9624 68.0387 41.486 -27.821 42.157 24.3776 TIMING: 49260500 CPU: 57516.4, 0.00853001/step Wall: 57516.4, 0.00853001/step, 1.75221 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49260500 1854.3933 10264.4134 6946.6634 94.3503 -67796.6298 -603.3717 0.0000 0.0000 22005.9338 -27234.2473 311.0250 -49240.1810 -27067.5632 309.9585 -223.7812 -235.8653 311595.0649 31.2666 30.8980 LDB: ============= START OF LOAD BALANCING ============== 57520.1 LDB: ============== END OF LOAD BALANCING =============== 57520.1 LDB: =============== DONE WITH MIGRATION ================ 57520.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57520.4 LDB: Largest compute 1458 load 0.042026 is 14.0% of average load 0.299285 LDB: Average compute 0.010238 is 3.4% of average load 0.299285 LDB: TIME 57520.5 LOAD: AVG 0.299285 MAX 0.325752 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 57520.5 LOAD: AVG 0.299285 MAX 0.325752 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 57520.5 LOAD: AVG 0.299285 MAX 0.315344 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 57520.5 LDB: =============== DONE WITH MIGRATION ================ 57520.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49261000 -528.589 -154.336 -261.868 -154.336 -383.253 204.269 -261.868 204.269 -142.599 GPRESSURE: 49261000 -636.287 -198.259 -203.886 93.4748 -143.251 275.066 -101.446 -35.0237 -226.535 PRESSAVG: 49261000 -44.3302 41.3817 -64.645 41.3817 -29.6899 41.6053 -64.645 41.6053 -19.0951 GPRESSAVG: 49261000 -43.8653 40.5559 -63.4084 40.2258 -28.9042 42.2509 -62.9581 43.1734 -19.4561 TIMING: 49261000 CPU: 57520.7, 0.00847162/step Wall: 57520.7, 0.00847162/step, 1.73904 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49261000 1949.9359 10330.0848 6956.2129 74.6354 -67633.8553 -579.0398 0.0000 0.0000 22061.5534 -26840.4726 311.8111 -48902.0261 -26665.5041 310.5737 -351.4801 -335.3579 312329.5878 -31.0384 -30.7419 PRESSURE: 49261500 243.691 -1.98799 -94.7715 -1.98799 -750.195 -357.778 -94.7715 -357.778 -506.058 GPRESSURE: 49261500 94.5668 -28.9814 -191.632 228.476 -715.983 -360.07 -108.12 -372.057 -420.224 PRESSAVG: 49261500 115.746 15.6138 -1.86422 15.6138 -109.381 -11.744 -1.86422 -11.744 -22.7396 GPRESSAVG: 49261500 116.579 16.8676 0.237378 15.4012 -106.442 -11.1158 -0.369132 -12.0163 -23.6586 TIMING: 49261500 CPU: 57524.9, 0.00841398/step Wall: 57524.9, 0.00841398/step, 1.72603 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49261500 1859.0810 10333.5819 6991.2081 78.3766 -67751.3818 -538.6997 0.0000 0.0000 22036.9224 -26990.9114 311.4630 -49027.8338 -26813.7950 310.6085 -337.5208 -347.2133 311582.9218 -5.4581 -4.5072 PRESSURE: 49262000 221.542 -117.101 -398.673 -117.101 -102.561 -282.941 -398.673 -282.941 46.0415 GPRESSURE: 49262000 58.7381 58.6549 -255.942 -38.6262 -50.0863 -320.576 -259.963 -256.617 225.49 PRESSAVG: 49262000 34.9988 -15.5977 -57.5597 -15.5977 -53.5736 -21.1358 -57.5597 -21.1358 4.28478 GPRESSAVG: 49262000 33.0688 -15.4351 -57.8464 -15.0574 -53.2295 -20.689 -56.4064 -20.0496 5.37899 TIMING: 49262000 CPU: 57529.1, 0.00849957/step Wall: 57529.1, 0.00849957/step, 1.74241 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49262000 1847.7366 10419.2660 6915.8443 84.4229 -67841.7489 -429.1056 0.0000 0.0000 21998.1863 -27005.3984 310.9155 -49003.5848 -26836.3937 310.7259 55.0076 78.0473 311719.4073 -4.7633 -4.9272 LDB: ============= START OF LOAD BALANCING ============== 57533.7 LDB: ============== END OF LOAD BALANCING =============== 57533.7 LDB: =============== DONE WITH MIGRATION ================ 57533.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57534 LDB: Largest compute 140 load 0.039788 is 13.2% of average load 0.300908 LDB: Average compute 0.010254 is 3.4% of average load 0.300908 LDB: TIME 57534 LOAD: AVG 0.300908 MAX 0.323552 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 57534 LOAD: AVG 0.300908 MAX 0.323552 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 57534 LOAD: AVG 0.300908 MAX 0.317295 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 57534 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 57534 PRESSURE: 49262500 -636.688 30.8742 -72.2697 30.8742 501.324 230.232 -72.2697 230.232 351.261 GPRESSURE: 49262500 -414.763 40.4032 -64.8898 127.843 511.504 180.681 38.9551 287.702 225.004 PRESSAVG: 49262500 25.6975 -20.4872 -22.6394 -20.4872 -17.3021 25.2004 -22.6394 25.2004 -38.3567 GPRESSAVG: 49262500 23.3665 -22.5729 -24.2235 -20.1377 -16.4304 26.0905 -22.2889 24.9348 -36.4118 TIMING: 49262500 CPU: 57533.4, 0.00854107/step Wall: 57533.4, 0.00854107/step, 1.74973 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49262500 1858.9779 10335.7677 6916.4318 77.0453 -67859.1441 -401.3122 0.0000 0.0000 22105.0583 -26967.1753 312.4260 -49072.2336 -26793.6796 311.6763 71.9659 107.2484 311320.0067 -9.9871 -9.8252 PRESSURE: 49263000 -100.479 52.8938 -450.117 52.8938 200.237 168.476 -450.117 168.476 631.766 GPRESSURE: 49263000 0.282186 227.658 -258.357 5.37632 315.753 47.687 -494.211 302.81 444.068 PRESSAVG: 49263000 57.5131 6.63631 20.6954 6.63631 20.0636 -50.7534 20.6954 -50.7534 10.2776 GPRESSAVG: 49263000 59.8988 5.39542 21.0743 7.92793 18.8179 -48.5542 18.1261 -51.8755 10.1273 TIMING: 49263000 CPU: 57537.6, 0.00837636/step Wall: 57537.6, 0.00837636/step, 1.71483 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49263000 1826.4433 10364.1474 6836.3954 78.4166 -67736.6039 -482.6256 0.0000 0.0000 22067.3107 -27046.5161 311.8925 -49113.8268 -26873.0279 311.3263 243.8412 253.3676 311952.3036 29.2847 29.6147 PRESSURE: 49263500 718.439 -165.221 -278.187 -165.221 -88.6543 218.37 -278.187 218.37 -293.697 GPRESSURE: 49263500 710.291 30.9898 -371.749 -283.005 -26.879 225.238 -84.7296 200.054 -278.143 PRESSAVG: 49263500 -30.1402 -3.4121 8.85709 -3.4121 36.2367 -9.67012 8.85709 -9.67012 -17.3785 GPRESSAVG: 49263500 -31.0881 -2.34153 7.71503 -5.03481 36.5147 -12.0403 10.2462 -11.4841 -16.5136 TIMING: 49263500 CPU: 57541.8, 0.00835985/step Wall: 57541.8, 0.00835985/step, 1.71029 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49263500 1866.5288 10454.1513 6861.4288 78.3735 -68000.4560 -462.6963 0.0000 0.0000 22081.1163 -27121.5536 312.0876 -49202.6699 -26954.5308 311.1189 112.0294 135.0894 310191.9714 -3.7607 -3.6957 LDB: ============= START OF LOAD BALANCING ============== 57547.1 LDB: ============== END OF LOAD BALANCING =============== 57547.1 LDB: =============== DONE WITH MIGRATION ================ 57547.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57547.4 LDB: Largest compute 1458 load 0.045758 is 15.3% of average load 0.299219 LDB: Average compute 0.010234 is 3.4% of average load 0.299219 LDB: TIME 57547.4 LOAD: AVG 0.299219 MAX 0.325494 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 57547.4 LOAD: AVG 0.299219 MAX 0.325494 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 57547.4 LOAD: AVG 0.299219 MAX 0.315657 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 57547.4 LDB: =============== DONE WITH MIGRATION ================ 57547.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49264000 -830.439 119.463 -145.672 119.463 -154.005 106.213 -145.672 106.213 414.164 GPRESSURE: 49264000 -579.202 -85.4944 -210.103 107.558 -262.697 62.0127 -180.665 255.773 285.894 PRESSAVG: 49264000 -23.2359 -10.0865 -11.4105 -10.0865 29.3606 42.0649 -11.4105 42.0649 4.71038 GPRESSAVG: 49264000 -21.996 -10.1722 -11.5268 -10.4753 30.0361 41.429 -10.7154 40.5344 6.73506 TIMING: 49264000 CPU: 57546, 0.00840376/step Wall: 57546, 0.00840376/step, 1.7181 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49264000 1898.3888 10441.5069 6888.0366 77.7231 -67830.5561 -534.7209 0.0000 0.0000 22007.7724 -27051.8491 311.0510 -49059.6215 -26890.3886 311.7752 -190.0930 -185.3349 311134.2790 3.6117 4.9251 PRESSURE: 49264500 35.3161 -356.472 98.7408 -356.472 45.3898 -137.329 98.7408 -137.329 -233.599 GPRESSURE: 49264500 94.8622 -307.918 225.565 -235.686 36.4525 9.49277 -40.7475 -209.393 -276.989 PRESSAVG: 49264500 38.0397 19.0712 47.4842 19.0712 22.4665 21.2142 47.4842 21.2142 31.2568 GPRESSAVG: 49264500 38.1418 19.2049 48.9046 19.0484 20.492 23.3876 45.9492 22.5289 31.6759 TIMING: 49264500 CPU: 57550.1, 0.00836093/step Wall: 57550.1, 0.00836093/step, 1.70818 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49264500 1867.4984 10364.0514 6835.5986 93.0413 -68110.9138 -455.0876 0.0000 0.0000 22030.9195 -27374.8920 311.3781 -49405.8116 -27205.6480 309.8913 -50.9644 -48.5581 309756.6333 30.5877 30.1032 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 306.358 -80.9541 326.338 -80.9541 -279.008 96.9334 326.338 96.9334 -182.153 GPRESSURE: 49265000 306.677 -250.065 339.84 44.3153 -275.185 281.096 344.932 -128.473 -86.2281 PRESSAVG: 49265000 13.329 -8.89248 56.4201 -8.89248 -5.88488 40.306 56.4201 40.306 9.25458 GPRESSAVG: 49265000 14.3858 -7.97838 56.166 -7.65957 -4.01772 41.8331 58.477 41.9228 9.05426 TIMING: 49265000 CPU: 57554.3, 0.00838908/step Wall: 57554.3, 0.00838908/step, 1.71277 hours remaining, 3882.019531 MB of memory 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 1865.2703 10345.3610 6806.6290 86.4192 -67816.3754 -613.5587 0.0000 0.0000 22054.8477 -27271.4068 311.7163 -49326.2545 -27100.9193 309.6937 -51.6012 -18.2451 310762.5708 5.5662 6.4741 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49265000 PRESSURE: 49265500 28.2831 -62.1398 285.873 -62.1398 -1032.05 164.897 285.873 164.897 -527.608 GPRESSURE: 49265500 80.0922 -3.41708 214.515 82.6633 -1051.9 200.513 339.877 130.477 -450.961 PRESSAVG: 49265500 16.853 -24.0151 112.303 -24.0151 -27.7486 -23.6258 112.303 -23.6258 1.21592 GPRESSAVG: 49265500 16.2947 -24.2964 110.529 -24.7725 -27.6141 -23.5181 111.611 -23.0095 1.01579 TIMING: 49265500 CPU: 57558.5, 0.00838618/step Wall: 57558.5, 0.00838618/step, 1.71101 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49265500 1842.0574 10339.1911 6895.0379 82.8664 -67230.5555 -898.6091 0.0000 0.0000 22183.1158 -26786.8959 313.5292 -48970.0118 -26617.4448 311.1504 -510.4578 -474.2570 311797.6825 -3.2265 -3.4345 LDB: ============= START OF LOAD BALANCING ============== 57560.5 LDB: ============== END OF LOAD BALANCING =============== 57560.5 LDB: =============== DONE WITH MIGRATION ================ 57560.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57560.8 LDB: Largest compute 1458 load 0.045447 is 15.2% of average load 0.299649 LDB: Average compute 0.010235 is 3.4% of average load 0.299649 LDB: TIME 57560.8 LOAD: AVG 0.299649 MAX 0.319625 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 57560.8 LOAD: AVG 0.299649 MAX 0.319625 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 57560.8 LOAD: AVG 0.299649 MAX 0.315941 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 57560.8 LDB: =============== DONE WITH MIGRATION ================ 57560.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49266000 -472.359 39.8601 -188.731 39.8601 -24.5474 -95.4859 -188.731 -95.4859 337.258 GPRESSURE: 49266000 -228.376 8.92881 -146.607 110.634 1.34998 -75.9047 -202.407 30.306 151.405 PRESSAVG: 49266000 -10.1356 -4.82594 52.7505 -4.82594 -31.3043 20.2307 52.7505 20.2307 -24.851 GPRESSAVG: 49266000 -10.8463 -2.34244 54.338 -4.30797 -31.2594 20.7188 51.9085 19.2795 -26.8042 TIMING: 49266000 CPU: 57562.7, 0.0084152/step Wall: 57562.7, 0.0084152/step, 1.71577 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49266000 1893.7761 10418.0917 6924.9682 92.2741 -67721.4606 -559.1047 0.0000 0.0000 22146.6033 -26804.8519 313.0132 -48951.4551 -26647.0092 312.1915 -53.2160 -25.2070 310607.8695 -22.0970 -22.9700 PRESSURE: 49266500 126.555 -18.0287 -180.563 -18.0287 159.456 49.2213 -180.563 49.2213 826.251 GPRESSURE: 49266500 279.132 -169.777 -242.265 -163.538 80.8541 121.245 -163.073 -105.421 799.618 PRESSAVG: 49266500 -48.8731 59.0192 -46.2269 59.0192 60.937 93.7008 -46.2269 93.7008 1.33155 GPRESSAVG: 49266500 -48.0822 59.4864 -46.5874 59.7737 61.2135 94.6896 -46.9983 93.4122 1.83223 TIMING: 49266500 CPU: 57566.9, 0.00835083/step Wall: 57566.9, 0.00835083/step, 1.70148 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49266500 1863.6945 10349.9533 6911.0220 77.7143 -68121.3115 -357.3933 0.0000 0.0000 22171.7831 -27104.5375 313.3691 -49276.3207 -26936.4258 311.0279 370.7542 386.5344 310545.2771 4.4652 4.9878 PRESSURE: 49267000 57.5546 112.886 105.011 112.886 24.4493 1.50461 105.011 1.50461 589.555 GPRESSURE: 49267000 -10.8628 -25.8094 151.435 50.8371 127.659 -70.8109 168.956 25.3019 573.482 PRESSAVG: 49267000 13.6028 22.8022 -2.54885 22.8022 -49.4557 -10.8567 -2.54885 -10.8567 4.58209 GPRESSAVG: 49267000 15.4951 21.7467 -1.71066 22.3246 -49.7696 -10.9401 -2.81878 -10.4386 2.39219 TIMING: 49267000 CPU: 57571.1, 0.00842991/step Wall: 57571.1, 0.00842991/step, 1.71642 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49267000 1845.4830 10293.0582 6838.1418 87.0311 -68041.3705 -442.9353 0.0000 0.0000 22060.0080 -27360.5837 311.7893 -49420.5917 -27183.9163 311.0168 223.8530 230.0928 310925.2799 -10.4236 -10.6274 LDB: ============= START OF LOAD BALANCING ============== 57573.9 LDB: ============== END OF LOAD BALANCING =============== 57573.9 LDB: =============== DONE WITH MIGRATION ================ 57573.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57574.3 LDB: Largest compute 130 load 0.040428 is 13.5% of average load 0.299639 LDB: Average compute 0.010254 is 3.4% of average load 0.299639 LDB: TIME 57574.3 LOAD: AVG 0.299639 MAX 0.326846 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 57574.3 LOAD: AVG 0.299639 MAX 0.326846 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 57574.3 LOAD: AVG 0.299639 MAX 0.316009 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 57574.3 LDB: =============== DONE WITH MIGRATION ================ 57574.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49267500 1053.67 49.0017 352.783 49.0017 61.2583 -244.506 352.783 -244.506 382.273 GPRESSURE: 49267500 941.108 1.71867 369.627 -33.2604 93.9761 -119.327 366.737 -227.561 544.217 PRESSAVG: 49267500 55.9533 41.3986 18.4813 41.3986 -23.0923 -21.5814 18.4813 -21.5814 12.9542 GPRESSAVG: 49267500 52.9855 41.0278 20.1668 42.3806 -22.3971 -20.4031 15.4907 -20.6601 15.7631 TIMING: 49267500 CPU: 57575.3, 0.00839803/step Wall: 57575.3, 0.00839803/step, 1.70877 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49267500 1860.8072 10440.9094 6847.9190 83.3918 -68316.3028 -264.7588 0.0000 0.0000 21974.7800 -27373.2542 310.5847 -49348.0342 -27203.7703 310.4866 499.0665 526.4335 310151.3730 15.2718 15.4505 PRESSURE: 49268000 -309.557 -240.577 114.189 -240.577 -433.843 179.31 114.189 179.31 -427.35 GPRESSURE: 49268000 -279.29 -384.825 6.26791 -199.855 -416.565 -38.1753 62.8827 182.787 -438.619 PRESSAVG: 49268000 108.077 -41.9546 -31.0866 -41.9546 -72.3505 -4.57549 -31.0866 -4.57549 16.8399 GPRESSAVG: 49268000 107.25 -40.9079 -29.4427 -40.952 -72.0433 -6.15444 -31.4406 -4.72757 16.3622 TIMING: 49268000 CPU: 57579.5, 0.00836275/step Wall: 57579.5, 0.00836275/step, 1.70043 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49268000 1903.2781 10282.1308 6882.5130 80.6774 -67852.8617 -649.8352 0.0000 0.0000 21917.5918 -27436.5058 309.7764 -49354.0977 -27269.2789 309.8035 -390.2500 -378.1578 310052.6458 17.5221 17.1897 PRESSURE: 49268500 225.491 -180.637 245.222 -180.637 -96.0526 273.119 245.222 273.119 500.261 GPRESSURE: 49268500 -25.3123 -383.19 215.056 -161.775 64.8059 174.254 547.386 207.565 584.979 PRESSAVG: 49268500 15.7776 11.8466 -63.5837 11.8466 21.536 -16.4235 -63.5837 -16.4235 2.27265 GPRESSAVG: 49268500 14.7246 12.249 -64.1908 12.1679 19.7176 -14.8854 -64.7552 -15.0736 4.47692 TIMING: 49268500 CPU: 57583.7, 0.00838295/step Wall: 57583.7, 0.00838295/step, 1.70337 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49268500 1863.7944 10388.0103 6832.2586 73.2263 -67864.9417 -502.7316 0.0000 0.0000 21985.2665 -27225.1172 310.7329 -49210.3837 -27055.2000 310.1762 209.8998 208.1575 310337.0264 13.1954 12.9731 LDB: ============= START OF LOAD BALANCING ============== 57587.3 LDB: ============== END OF LOAD BALANCING =============== 57587.3 LDB: =============== DONE WITH MIGRATION ================ 57587.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57587.7 LDB: Largest compute 1458 load 0.042204 is 14.1% of average load 0.300182 LDB: Average compute 0.010235 is 3.4% of average load 0.300182 LDB: TIME 57587.7 LOAD: AVG 0.300182 MAX 0.321054 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 57587.7 LOAD: AVG 0.300182 MAX 0.321054 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 57587.7 LOAD: AVG 0.300182 MAX 0.316622 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 57587.7 LDB: =============== DONE WITH MIGRATION ================ 57587.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49269000 -447.444 -85.5911 -282.086 -85.5911 14.2881 -349.434 -282.086 -349.434 -607.343 GPRESSURE: 49269000 -479.328 -202.559 -121.095 -77.1557 -69.0105 -365.329 -433.876 62.7263 -456.471 PRESSAVG: 49269000 -2.02244 23.2054 6.38446 23.2054 -59.4255 -29.0841 6.38446 -29.0841 7.20713 GPRESSAVG: 49269000 -3.57317 22.7153 5.73837 24.4157 -60.6489 -28.5105 6.5006 -28.571 8.12505 TIMING: 49269000 CPU: 57587.9, 0.00836882/step Wall: 57587.9, 0.00836882/step, 1.69934 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49269000 1877.8445 10360.8578 6895.1126 90.2780 -67666.2063 -619.7806 0.0000 0.0000 21905.1648 -27156.7293 309.6008 -49061.8941 -26982.7262 310.6568 -346.8329 -334.9365 312529.9465 -18.0803 -18.6990 PRESSURE: 49269500 -108.064 -62.622 212.834 -62.622 -419.522 -61.5009 212.834 -61.5009 45.3359 GPRESSURE: 49269500 -151.078 -195.627 -34.1987 184.185 -244.871 12.1816 -11.4564 73.7097 -39.1892 PRESSAVG: 49269500 35.7567 12.0858 -31.4238 12.0858 2.54282 -27.0709 -31.4238 -27.0709 8.65504 GPRESSAVG: 49269500 33.239 10.304 -31.7545 13.2381 1.91689 -26.6351 -33.4658 -31.0437 7.48915 TIMING: 49269500 CPU: 57592.1, 0.008393/step Wall: 57592.1, 0.008393/step, 1.70308 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49269500 1895.1514 10404.9246 6826.2031 80.1270 -67432.1617 -811.3718 0.0000 0.0000 22014.8790 -27022.2484 311.1514 -49037.1274 -26843.6963 311.0467 -160.7502 -145.0460 311300.0349 15.6515 14.2150 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 -529.533 232.85 188.582 232.85 307.984 18.0053 188.582 18.0053 102.843 GPRESSURE: 49270000 -475.368 152.601 118.531 327.402 373.509 -25.6324 173.442 305.926 -41.2297 PRESSAVG: 49270000 43.5277 -13.4696 34.4669 -13.4696 -1.1245 -26.8878 34.4669 -26.8878 -22.7015 GPRESSAVG: 49270000 45.1858 -12.3652 34.4939 -14.5421 -1.36978 -27.7704 36.8781 -23.4939 -22.1263 TIMING: 49270000 CPU: 57596.3, 0.0084346/step Wall: 57596.3, 0.0084346/step, 1.71035 hours remaining, 3882.019531 MB of memory 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 1886.1744 10551.6187 6857.5884 82.0130 -67811.5386 -509.1809 0.0000 0.0000 22184.8628 -26758.4621 313.5539 -48943.3249 -26596.5896 312.5666 -39.5688 -47.6962 311070.7982 6.5672 7.2299 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49270000 LDB: ============= START OF LOAD BALANCING ============== 57600.8 LDB: ============== END OF LOAD BALANCING =============== 57600.8 LDB: =============== DONE WITH MIGRATION ================ 57600.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57601.1 LDB: Largest compute 1260 load 0.042308 is 14.1% of average load 0.300562 LDB: Average compute 0.010237 is 3.4% of average load 0.300562 LDB: TIME 57601.1 LOAD: AVG 0.300562 MAX 0.323199 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 57601.1 LOAD: AVG 0.300562 MAX 0.323199 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 57601.1 LOAD: AVG 0.300562 MAX 0.316406 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 57601.1 LDB: =============== DONE WITH MIGRATION ================ 57601.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49270500 -309.793 395.86 311.187 395.86 -669.185 227.299 311.187 227.299 -248.685 GPRESSURE: 49270500 -253.132 253.036 249.03 186.951 -656.285 -9.10126 130.595 142.786 -283.691 PRESSAVG: 49270500 44.5402 -53.949 64.0809 -53.949 -55.9884 -74.3663 64.0809 -74.3663 8.53421 GPRESSAVG: 49270500 45.4348 -55.4688 64.5652 -52.5658 -56.3859 -74.5094 65.4039 -74.8547 7.40207 TIMING: 49270500 CPU: 57600.5, 0.00841395/step Wall: 57600.5, 0.00841395/step, 1.70499 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49270500 1861.8201 10313.0296 6862.3404 84.5410 -67563.6799 -683.8145 0.0000 0.0000 22168.8207 -26956.9426 313.3272 -49125.7633 -26790.2039 311.7463 -409.2211 -397.7027 311810.7668 -0.9713 -1.1830 PRESSURE: 49271000 -210.695 -41.6551 -110.116 -41.6551 566.368 285.858 -110.116 285.858 90.2087 GPRESSURE: 49271000 -138.438 -197.268 -182.986 -142.113 532.934 211.691 210.569 -8.29435 108.362 PRESSAVG: 49271000 23.3946 2.46129 40.6308 2.46129 27.601 -59.3834 40.6308 -59.3834 -3.08029 GPRESSAVG: 49271000 23.5859 3.06956 42.5513 0.743728 27.3337 -58.3707 40.4804 -58.0896 -1.25066 TIMING: 49271000 CPU: 57604.7, 0.00833214/step Wall: 57604.7, 0.00833214/step, 1.68726 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49271000 1855.6679 10427.3304 6870.3854 84.7343 -67518.4438 -766.2140 0.0000 0.0000 21927.9389 -27118.6008 309.9226 -49046.5397 -26945.9371 311.0151 148.6272 167.6195 310867.3940 15.9717 16.5563 PRESSURE: 49271500 244.2 -146.432 -21.4774 -146.432 98.3083 -75.3352 -21.4774 -75.3352 -276.935 GPRESSURE: 49271500 502.911 -169.019 -48.169 47.9194 44.7356 91.3349 -56.1077 -90.4742 -402.775 PRESSAVG: 49271500 -53.2358 56.6378 -7.86247 56.6378 57.6032 -47.1358 -7.86247 -47.1358 28.0997 GPRESSAVG: 49271500 -54.312 56.3735 -6.52091 59.4117 59.1351 -46.7251 -9.02799 -45.294 27.6082 TIMING: 49271500 CPU: 57608.8, 0.00836432/step Wall: 57608.8, 0.00836432/step, 1.69261 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49271500 1888.4830 10201.3403 6901.7451 77.2844 -67732.7008 -648.5051 0.0000 0.0000 21937.7574 -27374.5957 310.0614 -49312.3530 -27201.2707 310.5741 21.8577 48.2904 312327.5768 10.8224 10.8104 LDB: ============= START OF LOAD BALANCING ============== 57614.2 LDB: ============== END OF LOAD BALANCING =============== 57614.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 57614.2 LDB: ============= START OF LOAD BALANCING ============== 57614.5 LDB: Largest compute 1458 load 0.043944 is 14.7% of average load 0.299053 LDB: Average compute 0.010226 is 3.4% of average load 0.299053 LDB: TIME 57614.5 LOAD: AVG 0.299053 MAX 0.32147 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 57614.5 LOAD: AVG 0.299053 MAX 0.32147 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 57614.5 LOAD: AVG 0.299053 MAX 0.31548 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 57614.5 LDB: =============== DONE WITH MIGRATION ================ 57614.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49272000 205.465 -61.1544 1.56769 -61.1544 352.824 -290.017 1.56769 -290.017 -29.5817 GPRESSURE: 49272000 143.934 57.0317 -11.4371 -63.0732 432.615 -148.335 -44.9635 -415.283 10.4282 PRESSAVG: 49272000 -34.4312 46.5952 22.4164 46.5952 50.8746 56.1896 22.4164 56.1896 -3.04971 GPRESSAVG: 49272000 -33.6569 48.0984 21.8121 46.4778 50.9227 55.6657 24.3852 55.7245 -3.73293 TIMING: 49272000 CPU: 57613.1, 0.00841119/step Wall: 57613.1, 0.00841119/step, 1.70093 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49272000 1866.2872 10352.3854 6863.4954 86.2239 -68066.1335 -389.9252 0.0000 0.0000 21893.0464 -27394.6204 309.4295 -49287.6668 -27223.9208 310.0868 176.2360 195.6591 311938.1267 4.4646 4.5110 PRESSURE: 49272500 100.231 -391.686 341.173 -391.686 -188.066 -125.443 341.173 -125.443 37.505 GPRESSURE: 49272500 201.16 -496.043 199.822 -135.161 -227.578 38.0387 432.732 -275.677 31.827 PRESSAVG: 49272500 12.1789 -20.6689 10.3107 -20.6689 34.9854 -10.8865 10.3107 -10.8865 -18.3205 GPRESSAVG: 49272500 13.7138 -17.999 10.2085 -21.9789 35.1976 -11.0956 11.2493 -12.1597 -20.7486 TIMING: 49272500 CPU: 57617.2, 0.00837928/step Wall: 57617.2, 0.00837928/step, 1.69331 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49272500 1902.8379 10252.8208 6895.3851 82.5806 -67740.7312 -424.1481 0.0000 0.0000 22048.3057 -26982.9490 311.6239 -49031.2548 -26803.4226 310.0864 -16.7767 1.8030 312886.3412 9.6146 9.3876 PRESSURE: 49273000 -439.245 -119.804 284.086 -119.804 -129.788 105.613 284.086 105.613 -182.993 GPRESSURE: 49273000 -216.109 -126.811 187.04 25.369 -232.094 18.645 166.655 118.992 -232.472 PRESSAVG: 49273000 -16.5847 -102.399 22.0201 -102.399 11.0439 -14.0693 22.0201 -14.0693 19.1806 GPRESSAVG: 49273000 -16.8481 -104.752 21.9022 -102.367 10.0929 -13.0306 22.5607 -13.118 19.1436 TIMING: 49273000 CPU: 57621.4, 0.00837705/step Wall: 57621.4, 0.00837705/step, 1.6917 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49273000 1810.2262 10357.5545 6931.0721 89.3117 -67576.8137 -833.3434 0.0000 0.0000 21926.4730 -27295.5197 309.9019 -49221.9927 -27116.7588 310.8806 -250.6754 -226.8917 311221.6025 4.5466 4.1295 PRESSURE: 49273500 -182.918 34.8846 252.495 34.8846 18.5709 382.367 252.495 382.367 -523.899 GPRESSURE: 49273500 -319.527 210.639 285.403 58.4636 97.8104 380.91 466.254 350.198 -393.071 PRESSAVG: 49273500 -64.7478 -37.8889 -31.1259 -37.8889 80.3564 40.4936 -31.1259 40.4936 -4.99113 GPRESSAVG: 49273500 -66.7727 -37.253 -31.1287 -40.5336 81.0529 40.2965 -31.1306 40.9687 -2.48126 TIMING: 49273500 CPU: 57625.6, 0.00836394/step Wall: 57625.6, 0.00836394/step, 1.68789 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49273500 1917.7279 10367.5348 6863.1066 80.6532 -67727.5361 -532.9268 0.0000 0.0000 22082.6433 -26948.7971 312.1092 -49031.4405 -26782.3885 311.7229 -229.4156 -204.9293 312566.7714 3.5391 3.9330 LDB: ============= START OF LOAD BALANCING ============== 57627.6 LDB: ============== END OF LOAD BALANCING =============== 57627.6 LDB: =============== DONE WITH MIGRATION ================ 57627.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57627.9 LDB: Largest compute 1194 load 0.042735 is 14.3% of average load 0.299790 LDB: Average compute 0.010215 is 3.4% of average load 0.299790 LDB: TIME 57627.9 LOAD: AVG 0.29979 MAX 0.322488 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 57627.9 LOAD: AVG 0.29979 MAX 0.322488 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 57627.9 LOAD: AVG 0.29979 MAX 0.316053 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 57627.9 LDB: =============== DONE WITH MIGRATION ================ 57627.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49274000 23.2993 210.214 322.775 210.214 51.5955 -187.786 322.775 -187.786 165.697 GPRESSURE: 49274000 -17.0564 209.142 310.679 142.669 75.6803 3.30397 236.012 -2.17233 199.286 PRESSAVG: 49274000 -49.8765 -55.8228 -28.4944 -55.8228 63.0609 62.5692 -28.4944 62.5692 11.6315 GPRESSAVG: 49274000 -49.5471 -57.9936 -28.2141 -53.6612 63.9237 64.3082 -30.026 64.277 11.6254 TIMING: 49274000 CPU: 57629.8, 0.00841139/step Wall: 57629.8, 0.00841139/step, 1.6963 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49274000 1831.9191 10415.3910 6892.4804 85.1994 -67818.6399 -618.3128 0.0000 0.0000 21985.0833 -27226.8795 310.7303 -49211.9628 -27049.1110 310.6455 80.1974 85.9698 311952.2910 8.2719 8.6673 PRESSURE: 49274500 21.7797 -471.328 407.51 -471.328 -198.739 152.989 407.51 152.989 918.457 GPRESSURE: 49274500 141.082 -324.193 244.03 -277.173 -243.825 232.919 463.504 14.2745 888.262 PRESSAVG: 49274500 -70.2028 -28.881 12.94 -28.881 83.8417 -36.7473 12.94 -36.7473 4.6615 GPRESSAVG: 49274500 -71.4053 -28.3909 12.4641 -28.7532 83.8186 -36.478 14.4969 -38.41 5.00918 TIMING: 49274500 CPU: 57634, 0.00840513/step Wall: 57634, 0.00840513/step, 1.69387 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49274500 1835.7847 10335.4861 6904.9670 99.9833 -67804.7975 -413.2106 0.0000 0.0000 21948.4442 -27093.3427 310.2125 -49041.7870 -26925.1325 309.7730 247.1661 261.8396 312320.4929 6.1001 5.8075 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 -30.6104 502.061 329.468 502.061 -110.923 20.031 329.468 20.031 -348.348 GPRESSURE: 49275000 -93.8977 337.474 312.988 399.327 -45.2039 -234.115 238.278 103.216 -361.035 PRESSAVG: 49275000 -66.1975 -11.6329 -6.36658 -11.6329 89.5126 36.7795 -6.36658 36.7795 -28.9459 GPRESSAVG: 49275000 -66.4762 -12.8002 -7.39005 -11.305 90.4483 37.1291 -4.09248 37.2442 -28.7094 TIMING: 49275000 CPU: 57638.2, 0.00842396/step Wall: 57638.2, 0.00842396/step, 1.69649 hours remaining, 3882.019531 MB of memory 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 1900.1978 10358.8894 6850.1055 85.0372 -67679.4668 -591.8845 0.0000 0.0000 21907.8728 -27169.2487 309.6390 -49077.1214 -26992.6926 310.4941 -163.2941 -166.7121 312518.1538 -1.8769 -1.5791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49275000 LDB: ============= START OF LOAD BALANCING ============== 57641 LDB: ============== END OF LOAD BALANCING =============== 57641 LDB: =============== DONE WITH MIGRATION ================ 57641 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57641.4 LDB: Largest compute 1414 load 0.040618 is 13.5% of average load 0.299951 LDB: Average compute 0.010248 is 3.4% of average load 0.299951 LDB: TIME 57641.4 LOAD: AVG 0.299951 MAX 0.320884 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 57641.4 LOAD: AVG 0.299951 MAX 0.320884 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 57641.4 LOAD: AVG 0.299951 MAX 0.315807 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 57641.4 LDB: =============== DONE WITH MIGRATION ================ 57641.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49275500 -168.733 202.86 145.917 202.86 -164.076 -83.4784 145.917 -83.4784 31.8084 GPRESSURE: 49275500 -27.2909 171.961 339.387 180.205 -221.915 -153.905 145.619 -87.4529 49.701 PRESSAVG: 49275500 -11.0734 -50.6872 -12.3614 -50.6872 41.1541 -35.9448 -12.3614 -35.9448 -0.890349 GPRESSAVG: 49275500 -11.917 -51.1936 -12.3466 -52.6516 40.0552 -35.4172 -12.5834 -34.8274 0.658421 TIMING: 49275500 CPU: 57642.4, 0.00840751/step Wall: 57642.4, 0.00840751/step, 1.69201 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49275500 1905.3549 10347.1852 6844.6018 79.4813 -67719.3377 -509.5498 0.0000 0.0000 22017.2784 -27034.9859 311.1853 -49052.2643 -26854.5270 310.8051 -100.3335 -66.5015 311953.5216 9.7301 9.5988 PRESSURE: 49276000 -46.0144 -172.753 -574.697 -172.753 -546.186 -6.30437 -574.697 -6.30437 74.3603 GPRESSURE: 49276000 -185.093 -205.013 -386.226 -196.318 -343.119 -224.414 -557.192 -125.87 18.3688 PRESSAVG: 49276000 -63.1313 12.2929 36.9708 12.2929 49.2137 -38.7283 36.9708 -38.7283 0.966361 GPRESSAVG: 49276000 -62.5631 12.4122 34.7038 11.8368 49.9768 -40.3363 37.7079 -40.2747 0.785568 TIMING: 49276000 CPU: 57646.6, 0.00838831/step Wall: 57646.6, 0.00838831/step, 1.68698 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49276000 1828.0048 10402.3672 6851.9065 86.8082 -67787.1380 -513.6561 0.0000 0.0000 22020.1100 -27111.5973 311.2254 -49131.7073 -26948.0925 311.0174 -172.6134 -169.9480 312061.3786 -4.3171 -3.9336 PRESSURE: 49276500 -962.057 -92.7643 66.6463 -92.7643 -607.839 382.14 66.6463 382.14 61.9908 GPRESSURE: 49276500 -937.995 24.4318 83.9446 -99.8229 -665.596 471.582 -64.3343 260.242 116.043 PRESSAVG: 49276500 -92.6393 37.4682 -15.4984 37.4682 102.789 29.7446 -15.4984 29.7446 -31.4472 GPRESSAVG: 49276500 -93.4968 36.9964 -14.4218 38.6368 104.443 32.4011 -14.4044 28.4155 -31.2003 TIMING: 49276500 CPU: 57650.8, 0.00836892/step Wall: 57650.8, 0.00836892/step, 1.68192 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49276500 1866.4328 10397.2048 6810.4247 93.6704 -67727.4031 -566.3667 0.0000 0.0000 21945.7378 -27180.2994 310.1742 -49126.0371 -27006.8116 310.7233 -502.6349 -495.8492 311952.8064 -7.0991 -6.7512 LDB: ============= START OF LOAD BALANCING ============== 57654.5 LDB: ============== END OF LOAD BALANCING =============== 57654.5 LDB: =============== DONE WITH MIGRATION ================ 57654.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57654.8 LDB: Largest compute 1458 load 0.042086 is 14.1% of average load 0.299040 LDB: Average compute 0.010237 is 3.4% of average load 0.299040 LDB: TIME 57654.8 LOAD: AVG 0.29904 MAX 0.326821 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 57654.8 LOAD: AVG 0.29904 MAX 0.326821 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 57654.8 LOAD: AVG 0.29904 MAX 0.315095 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 57654.8 LDB: =============== DONE WITH MIGRATION ================ 57654.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49277000 -405.819 -27.9878 -191.346 -27.9878 -67.9272 200.38 -191.346 200.38 -654.359 GPRESSURE: 49277000 -315.656 -103.205 -110.569 71.101 -264.263 67.1452 -379.173 180.391 -523.354 PRESSAVG: 49277000 -57.791 -32.9381 69.9243 -32.9381 35.853 -44.0484 69.9243 -44.0484 0.283216 GPRESSAVG: 49277000 -58.5784 -31.8691 67.6144 -32.6416 35.9039 -44.8057 68.9064 -45.1644 -0.67928 TIMING: 49277000 CPU: 57655, 0.0084148/step Wall: 57655, 0.0084148/step, 1.68997 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49277000 1894.2388 10291.4162 6829.6701 76.6350 -67874.4255 -512.3241 0.0000 0.0000 21870.8459 -27423.9435 309.1157 -49294.7894 -27259.1087 311.2236 -376.0349 -367.7578 312545.2139 -7.2183 -7.7846 PRESSURE: 49277500 -133.271 -267.836 -45.2218 -267.836 -134.056 620.091 -45.2218 620.091 -472.276 GPRESSURE: 49277500 -223.371 -46.7672 18.5423 -313.324 -37.3513 666.753 -401.769 438.542 -422.36 PRESSAVG: 49277500 -8.58033 -32.7412 13.4997 -32.7412 -16.972 -8.69061 13.4997 -8.69061 10.2525 GPRESSAVG: 49277500 -9.69147 -31.4355 13.3265 -31.2437 -15.1871 -8.93094 11.6804 -9.75657 9.27014 TIMING: 49277500 CPU: 57659.2, 0.00837339/step Wall: 57659.2, 0.00837339/step, 1.68049 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49277500 1835.0727 10331.1061 6787.0919 83.2633 -67722.2951 -635.5998 0.0000 0.0000 22155.2328 -27166.1282 313.1351 -49321.3610 -26993.2495 310.4198 -246.5343 -227.6939 312590.8940 -5.1000 -5.2028 PRESSURE: 49278000 -449.565 -179.06 -9.52366 -179.06 11.654 557.442 -9.52366 557.442 159.661 GPRESSURE: 49278000 -493.756 -122.252 -106.59 -83.5614 13.842 425.687 130.276 489.019 234.814 PRESSAVG: 49278000 -43.8219 -23.5022 87.3144 -23.5022 78.2406 60.3768 87.3144 60.3768 -10.9341 GPRESSAVG: 49278000 -43.9767 -23.1858 86.8906 -23.3377 78.7002 61.3591 88.8511 60.1511 -10.2952 TIMING: 49278000 CPU: 57663.4, 0.00838497/step Wall: 57663.4, 0.00838497/step, 1.68165 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49278000 1883.0776 10354.5530 6855.6784 75.5272 -67646.2578 -589.9887 0.0000 0.0000 22045.5082 -27021.9021 311.5843 -49067.4103 -26845.8164 311.0666 -92.7498 -81.7000 310443.7218 7.8282 8.1428 LDB: ============= START OF LOAD BALANCING ============== 57667.9 LDB: ============== END OF LOAD BALANCING =============== 57667.9 LDB: =============== DONE WITH MIGRATION ================ 57667.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57668.2 LDB: Largest compute 2961 load 0.039250 is 13.1% of average load 0.299648 LDB: Average compute 0.010217 is 3.4% of average load 0.299648 LDB: TIME 57668.2 LOAD: AVG 0.299648 MAX 0.328618 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 57668.2 LOAD: AVG 0.299648 MAX 0.328618 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 57668.3 LOAD: AVG 0.299648 MAX 0.316073 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 57668.3 LDB: =============== DONE WITH MIGRATION ================ 57668.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49278500 313.903 -163.1 -330.616 -163.1 214.198 -382.93 -330.616 -382.93 253.176 GPRESSURE: 49278500 346.731 -150.707 -218.525 -122.137 144.142 -449.248 -373.117 -349.442 392.199 PRESSAVG: 49278500 8.69535 -33.1143 -2.45345 -33.1143 3.85821 15.3208 -2.45345 15.3208 10.869 GPRESSAVG: 49278500 9.74755 -35.0318 -1.77187 -32.4031 4.66271 15.7466 -2.55573 15.3092 11.1021 TIMING: 49278500 CPU: 57667.6, 0.00843965/step Wall: 57667.6, 0.00843965/step, 1.69145 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49278500 1832.7330 10241.2909 6794.2350 78.6017 -67778.8852 -422.6980 0.0000 0.0000 21719.6907 -27535.0319 306.9793 -49254.7226 -27369.3071 310.4203 260.4255 294.3571 311538.0117 7.8075 8.5041 PRESSURE: 49279000 135.631 158.293 -71.8778 158.293 143.01 212.092 -71.8778 212.092 -338.308 GPRESSURE: 49279000 -37.146 373.708 -161.554 331.912 76.9399 141.5 -52.1717 209.139 -71.8789 PRESSAVG: 49279000 -47.8153 -3.9098 41.0113 -3.9098 42.3139 -42.4671 41.0113 -42.4671 -4.53905 GPRESSAVG: 49279000 -47.0895 -4.70158 39.49 -4.89602 42.7131 -42.2676 41.2158 -43.5381 -3.24578 TIMING: 49279000 CPU: 57671.8, 0.00837236/step Wall: 57671.8, 0.00837236/step, 1.6768 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49279000 1817.2181 10253.2688 6852.9556 85.1770 -67612.5993 -614.1868 0.0000 0.0000 21752.7966 -27465.3700 307.4472 -49218.1666 -27297.2623 308.7493 -19.8891 -10.6950 310425.8620 -3.3468 -2.5407 PRESSURE: 49279500 -237.964 -465.715 -459.82 -465.715 197.443 115.116 -459.82 115.116 893.647 GPRESSURE: 49279500 -5.19399 -471.234 -282.223 -392.216 191.919 -29.2484 -489.41 -9.66062 697.227 PRESSAVG: 49279500 -88.4644 32.408 -0.0667702 32.408 75.0914 42.0116 -0.0667702 42.0116 18.0124 GPRESSAVG: 49279500 -90.1281 33.6515 -1.74459 31.6743 75.0135 41.8456 2.12523 41.7304 16.3579 TIMING: 49279500 CPU: 57676, 0.00840316/step Wall: 57676, 0.00840316/step, 1.6818 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49279500 1864.0879 10282.5882 6824.9731 73.5731 -67566.4087 -698.5106 0.0000 0.0000 21929.8855 -27289.8115 309.9502 -49219.6971 -27113.6104 308.8089 284.3753 294.6507 309610.1113 1.5465 0.4144 LDB: ============= START OF LOAD BALANCING ============== 57681.4 LDB: ============== END OF LOAD BALANCING =============== 57681.4 LDB: =============== DONE WITH MIGRATION ================ 57681.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57681.7 LDB: Largest compute 468 load 0.039686 is 13.2% of average load 0.300330 LDB: Average compute 0.010297 is 3.4% of average load 0.300330 LDB: TIME 57681.7 LOAD: AVG 0.30033 MAX 0.320308 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 57681.7 LOAD: AVG 0.30033 MAX 0.320308 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 57681.7 LOAD: AVG 0.30033 MAX 0.316533 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 57681.7 LDB: =============== DONE WITH MIGRATION ================ 57681.7 Info: useSync: 1 useProxySync: 0 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 270.749 253.295 16.0892 253.295 172.042 72.0962 16.0892 72.0962 317.059 GPRESSURE: 49280000 307.754 250.542 -106.419 245.334 275.372 -23.776 -98.3636 38.9893 225.699 PRESSAVG: 49280000 11.8664 -23.4412 28.0728 -23.4412 16.4244 62.4784 28.0728 62.4784 -12.2996 GPRESSAVG: 49280000 11.7308 -24.1679 29.2269 -21.8023 14.9532 62.9261 27.1715 61.7464 -10.2767 TIMING: 49280000 CPU: 57680.3, 0.00849697/step Wall: 57680.3, 0.00849697/step, 1.69939 hours remaining, 3882.019531 MB of memory 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 1786.3700 10382.7457 6872.1673 82.9048 -67832.5348 -541.6950 0.0000 0.0000 21862.9545 -27387.0876 309.0042 -49250.0421 -27216.4499 310.2769 253.2834 269.6086 309903.0185 5.3304 5.4691 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49280000 PRESSURE: 49280500 569.679 173.276 -286.79 173.276 755.57 -209.911 -286.79 -209.911 272.689 GPRESSURE: 49280500 424.477 73.0337 -430.792 218.329 653.109 -245.821 -322.684 -67.4502 520.303 PRESSAVG: 49280500 20.0629 -60.1185 -31.4691 -60.1185 -18.69 54.4683 -31.4691 54.4683 12.429 GPRESSAVG: 49280500 20.4596 -58.2776 -31.1854 -61.4843 -18.6437 54.0933 -30.4885 55.1082 12.9513 TIMING: 49280500 CPU: 57684.5, 0.00842161/step Wall: 57684.5, 0.00842161/step, 1.68315 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49280500 1833.7744 10413.9227 6867.6185 75.9074 -67777.7665 -534.3948 0.0000 0.0000 22127.9861 -26992.9522 312.7501 -49120.9383 -26815.2470 311.1368 532.6460 532.6298 311818.4354 4.6006 4.9224 PRESSURE: 49281000 -682.046 55.1712 13.803 55.1712 632.254 -97.8599 13.803 -97.8599 82.3603 GPRESSURE: 49281000 -521.978 -116.258 11.3621 -46.4553 511.362 -120.482 -37.2392 -282.451 109.24 PRESSAVG: 49281000 22.0179 -54.8474 -29.4143 -54.8474 6.03288 -8.95823 -29.4143 -8.95823 -0.770078 GPRESSAVG: 49281000 19.5222 -54.8358 -29.2753 -54.7424 8.59201 -9.33477 -27.6511 -8.33642 -1.439 TIMING: 49281000 CPU: 57688.7, 0.00839574/step Wall: 57688.7, 0.00839574/step, 1.67682 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49281000 1911.4048 10287.1388 6870.1750 90.3731 -67781.0823 -507.5766 0.0000 0.0000 22003.4446 -27126.1226 310.9898 -49129.5672 -26942.5012 312.3515 10.8561 32.8745 311654.2136 9.0935 8.8917 PRESSURE: 49281500 72.2263 -105.734 81.9731 -105.734 10.5089 163.857 81.9731 163.857 302.905 GPRESSURE: 49281500 142.659 -95.4808 123.067 -111.067 35.0677 -71.2629 23.4873 333.997 257.028 PRESSAVG: 49281500 -106.948 -0.664976 -21.693 -0.664976 69.5452 68.4318 -21.693 68.4318 25.093 GPRESSAVG: 49281500 -105.196 -0.140663 -21.4741 0.978508 68.7764 69.2496 -22.9504 69.2549 26.1652 TIMING: 49281500 CPU: 57692.8, 0.00835269/step Wall: 57692.8, 0.00835269/step, 1.66706 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49281500 1858.9653 10305.5789 6872.9224 82.2578 -67993.4860 -389.2334 0.0000 0.0000 22166.4603 -27096.5347 313.2938 -49262.9949 -26920.2537 310.8601 128.5467 144.9182 310613.0270 -4.1031 -3.4180 LDB: ============= START OF LOAD BALANCING ============== 57694.8 LDB: ============== END OF LOAD BALANCING =============== 57694.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 57694.8 LDB: ============= START OF LOAD BALANCING ============== 57695.1 LDB: Largest compute 1458 load 0.043605 is 14.6% of average load 0.298985 LDB: Average compute 0.010248 is 3.4% of average load 0.298985 LDB: TIME 57695.2 LOAD: AVG 0.298985 MAX 0.320576 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 57695.2 LOAD: AVG 0.298985 MAX 0.320576 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 57695.2 LOAD: AVG 0.298985 MAX 0.315429 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 57695.2 LDB: =============== DONE WITH MIGRATION ================ 57695.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49282000 446.31 -59.2343 106.862 -59.2343 569.399 33.2597 106.862 33.2597 -60.7733 GPRESSURE: 49282000 514.384 63.5954 -34.7753 -33.36 474.374 11.4348 -90.8642 191.64 41.8926 PRESSAVG: 49282000 -79.7108 -78.188 -33.3806 -78.188 96.4511 -27.5436 -33.3806 -27.5436 -1.19631 GPRESSAVG: 49282000 -77.0372 -77.752 -32.7679 -80.0994 97.0456 -27.399 -31.1612 -25.8313 -1.33441 TIMING: 49282000 CPU: 57697, 0.00836199/step Wall: 57697, 0.00836199/step, 1.66775 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49282000 1845.8175 10334.8917 6849.7535 88.6772 -67879.6726 -382.1966 0.0000 0.0000 22136.0909 -27006.6384 312.8646 -49142.7292 -26834.6391 311.5732 318.3118 343.5504 310263.4918 5.1813 6.2247 PRESSURE: 49282500 -665.432 410.837 246.919 410.837 -92.8074 206.811 246.919 206.811 23.3901 GPRESSURE: 49282500 -502.035 190.462 159.421 211.513 -15.6337 297.643 334.372 79.4215 -93.276 PRESSAVG: 49282500 -67.9033 9.89629 70.4761 9.89629 13.6126 -13.233 70.4761 -13.233 11.2252 GPRESSAVG: 49282500 -65.3614 9.15097 69.8928 9.62426 14.7798 -10.7088 68.7108 -12.8739 9.95184 TIMING: 49282500 CPU: 57701.2, 0.00835096/step Wall: 57701.2, 0.00835096/step, 1.66439 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49282500 1945.7555 10157.0562 6837.2477 89.7320 -67862.9487 -401.0283 0.0000 0.0000 21917.1728 -27317.0129 309.7705 -49234.1857 -27145.4991 310.5065 -244.9497 -203.6483 311681.5373 -14.3552 -13.5433 PRESSURE: 49283000 -192.784 141.222 384.581 141.222 -361.069 -4.17219 384.581 -4.17219 -286.436 GPRESSURE: 49283000 -296.533 126.817 457.838 80.6202 -170.784 49.2413 389.234 -125.241 -268.158 PRESSAVG: 49283000 6.74889 -37.9894 -38.8812 -37.9894 82.6203 22.5452 -38.8812 22.5452 -44.1656 GPRESSAVG: 49283000 5.16269 -37.303 -39.6077 -36.7181 83.3635 22.0382 -38.2105 22.5406 -43.3964 TIMING: 49283000 CPU: 57705.4, 0.0084224/step Wall: 57705.4, 0.0084224/step, 1.67746 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49283000 1920.6664 10268.2009 6885.0890 86.8192 -67622.9382 -788.0668 0.0000 0.0000 21993.9540 -27256.2756 310.8557 -49250.2296 -27093.8449 309.9695 -280.0963 -245.1580 310641.7538 15.0679 15.0433 LDB: ============= START OF LOAD BALANCING ============== 57708.2 LDB: ============== END OF LOAD BALANCING =============== 57708.2 LDB: =============== DONE WITH MIGRATION ================ 57708.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57708.6 LDB: Largest compute 1392 load 0.041702 is 13.9% of average load 0.299611 LDB: Average compute 0.010259 is 3.4% of average load 0.299611 LDB: TIME 57708.6 LOAD: AVG 0.299611 MAX 0.322865 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 57708.6 LOAD: AVG 0.299611 MAX 0.322865 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 57708.6 LOAD: AVG 0.299611 MAX 0.315928 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 57708.6 LDB: =============== DONE WITH MIGRATION ================ 57708.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49283500 -36.1387 205.719 381.108 205.719 142.159 -21.4805 381.108 -21.4805 192.455 GPRESSURE: 49283500 -7.30843 276.642 212.925 219.464 179.524 -140.287 263.895 187.991 252.067 PRESSAVG: 49283500 3.26649 -30.5259 38.2134 -30.5259 37.3946 -24.9183 38.2134 -24.9183 4.42206 GPRESSAVG: 49283500 2.79235 -30.6745 38.733 -29.616 37.4037 -24.0609 40.3416 -24.9619 4.32243 TIMING: 49283500 CPU: 57709.6, 0.00842782/step Wall: 57709.6, 0.00842782/step, 1.67737 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49283500 1865.4295 10307.3140 6810.1050 88.2283 -67788.6184 -500.8176 0.0000 0.0000 22137.5028 -27080.8565 312.8846 -49218.3593 -26911.2403 311.0420 99.4918 141.4275 311458.2021 15.0277 14.8395 PRESSURE: 49284000 155.974 -1.59095 -212.19 -1.59095 191.381 264.55 -212.19 264.55 -113.521 GPRESSURE: 49284000 279.454 -115.501 -142.113 19.1537 145.389 433.398 -37.3786 -32.9033 -131.865 PRESSAVG: 49284000 -56.8637 13.6371 11.9055 13.6371 16.9492 19.7689 11.9055 19.7689 6.11943 GPRESSAVG: 49284000 -54.2435 15.6092 10.999 15.7145 15.9461 18.5006 10.6177 18.0228 6.34217 TIMING: 49284000 CPU: 57713.8, 0.00841177/step Wall: 57713.8, 0.00841177/step, 1.67301 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49284000 1922.6764 10344.7536 6829.9320 84.4872 -67945.4126 -530.5902 0.0000 0.0000 22007.8540 -27286.2996 311.0521 -49294.1536 -27120.1146 311.3878 77.9444 97.6594 310115.1202 -11.2650 -10.6517 PRESSURE: 49284500 -585.823 272.186 -211.389 272.186 -216.145 608.309 -211.389 608.309 621.411 GPRESSURE: 49284500 -428.925 299.744 -194.145 268.985 -255.213 671.473 -63.3399 280.805 553.021 PRESSAVG: 49284500 -37.8717 30.4626 -48.0795 30.4626 20.1019 4.77764 -48.0795 4.77764 18.9463 GPRESSAVG: 49284500 -36.5214 29.4097 -48.0354 32.2291 20.9475 3.89214 -49.9754 4.79753 18.3011 TIMING: 49284500 CPU: 57718, 0.00840165/step Wall: 57718, 0.00840164/step, 1.66983 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49284500 1841.8625 10338.5921 6872.8935 71.2685 -67670.6899 -627.3902 0.0000 0.0000 21858.0114 -27315.4520 308.9343 -49173.4634 -27153.3717 310.4122 -60.1855 -43.7054 310563.7716 0.3922 0.9091 LDB: ============= START OF LOAD BALANCING ============== 57721.7 LDB: ============== END OF LOAD BALANCING =============== 57721.7 LDB: =============== DONE WITH MIGRATION ================ 57721.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57722 LDB: Largest compute 468 load 0.040895 is 13.6% of average load 0.301343 LDB: Average compute 0.010309 is 3.4% of average load 0.301343 LDB: TIME 57722 LOAD: AVG 0.301343 MAX 0.322121 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 57722 LOAD: AVG 0.301343 MAX 0.322121 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 57722 LOAD: AVG 0.301343 MAX 0.316447 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 57722 LDB: =============== DONE WITH MIGRATION ================ 57722 Info: useSync: 1 useProxySync: 0 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 -464.591 162.284 -367.637 162.284 -41.0926 120.148 -367.637 120.148 27.9581 GPRESSURE: 49285000 -300.054 177.229 -460.456 166.941 -140.991 228.889 -222.193 232.367 -30.5001 PRESSAVG: 49285000 4.65849 -26.401 -25.4989 -26.401 18.9965 55.3569 -25.4989 55.3569 10.1773 GPRESSAVG: 49285000 5.27252 -26.1439 -24.3896 -22.8305 20.0854 55.926 -25.7776 54.5546 10.0716 TIMING: 49285000 CPU: 57722.3, 0.00849725/step Wall: 57722.3, 0.00849725/step, 1.68765 hours remaining, 3882.019531 MB of memory 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 1915.1847 10210.5709 6846.1938 89.6003 -67984.5024 -532.8118 0.0000 0.0000 22001.8698 -27453.8947 310.9676 -49455.7645 -27270.8956 310.5773 -159.2419 -157.1817 311155.1071 11.2774 11.8098 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49285000 PRESSURE: 49285500 1064.9 8.79794 301.49 8.79794 192.346 -260.263 301.49 -260.263 655.067 GPRESSURE: 49285500 985.986 72.3273 329.972 225.064 240.461 -136.548 152.907 -74.7349 767.388 PRESSAVG: 49285500 8.1088 95.1384 -18.0946 95.1384 -17.6894 25.1161 -18.0946 25.1161 -7.22431 GPRESSAVG: 49285500 7.54832 94.5069 -17.5014 92.7125 -18.6678 24.8689 -18.6447 26.104 -6.07205 TIMING: 49285500 CPU: 57726.5, 0.00841064/step Wall: 57726.5, 0.00841064/step, 1.66928 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49285500 1874.8575 10342.8523 6829.9991 82.3185 -67770.8497 -503.7360 0.0000 0.0000 22104.7941 -27039.7641 312.4223 -49144.5583 -26862.4700 311.1117 637.4363 664.6117 311022.4996 -5.6016 -5.7305 PRESSURE: 49286000 294.244 -185.325 -84.9012 -185.325 -539.283 126.28 -84.9012 126.28 294.689 GPRESSURE: 49286000 259.344 -235.944 -38.1409 -159.035 -417.458 163.352 -109.487 241.004 273.133 PRESSAVG: 49286000 28.3861 66.9262 -65.9358 66.9262 22.5684 -8.69115 -65.9358 -8.69115 10.391 GPRESSAVG: 49286000 27.3217 66.5058 -66.2836 65.6779 23.285 -7.27941 -64.615 -9.34503 10.4374 TIMING: 49286000 CPU: 57730.7, 0.00841858/step Wall: 57730.7, 0.00841858/step, 1.66968 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49286000 1855.6022 10322.6073 6868.6713 68.3901 -68000.6183 -527.3057 0.0000 0.0000 22164.7088 -27247.9443 313.2691 -49412.6531 -27069.3330 311.4005 16.5498 38.3395 312110.4695 20.4485 20.3480 LDB: ============= START OF LOAD BALANCING ============== 57735.2 LDB: ============== END OF LOAD BALANCING =============== 57735.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 57735.2 LDB: ============= START OF LOAD BALANCING ============== 57735.5 LDB: Largest compute 1414 load 0.041996 is 14.0% of average load 0.299258 LDB: Average compute 0.010228 is 3.4% of average load 0.299258 LDB: TIME 57735.5 LOAD: AVG 0.299258 MAX 0.32987 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 57735.5 LOAD: AVG 0.299258 MAX 0.32987 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 57735.5 LOAD: AVG 0.299258 MAX 0.315348 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 57735.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 57735.5 PRESSURE: 49286500 121.889 84.8788 115.892 84.8788 1.0578 232.028 115.892 232.028 595.456 GPRESSURE: 49286500 191.165 150.039 70.5289 -34.6273 89.5327 236.71 76.0784 236.615 551.032 PRESSAVG: 49286500 7.76595 -16.3645 -38.061 -16.3645 69.2537 54.3896 -38.061 54.3896 -9.01995 GPRESSAVG: 49286500 8.02396 -18.2866 -38.9623 -14.0227 69.4389 53.4689 -39.5629 55.8349 -7.98802 TIMING: 49286500 CPU: 57734.9, 0.0084429/step Wall: 57734.9, 0.0084429/step, 1.67334 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49286500 1863.7543 10397.9408 6863.5257 87.3026 -67689.7870 -626.2874 0.0000 0.0000 21872.6830 -27230.8680 309.1417 -49103.5510 -27062.8664 311.0993 239.4675 277.2434 312009.2513 22.6666 23.1583 PRESSURE: 49287000 -131.115 -187.091 10.9831 -187.091 -293.823 62.8882 10.9831 62.8882 -538.803 GPRESSURE: 49287000 -144.677 -145.178 52.1678 -225.954 -369.331 106.481 -95.474 43.3531 -374.28 PRESSAVG: 49287000 -20.4939 29.6058 -58.6616 29.6058 23.5861 49.2836 -58.6616 49.2836 -16.5888 GPRESSAVG: 49287000 -19.7984 27.9633 -58.6075 26.0452 22.6838 49.5484 -58.5449 49.5557 -14.8242 TIMING: 49287000 CPU: 57739.1, 0.00840071/step Wall: 57739.1, 0.00840071/step, 1.66381 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49287000 1905.1544 10379.2082 6865.6989 85.5838 -67769.6201 -660.4878 0.0000 0.0000 21789.8810 -27404.5817 307.9714 -49194.4627 -27227.5580 309.9838 -321.2467 -296.0959 312568.4227 -4.4989 -3.9796 PRESSURE: 49287500 -474.678 24.139 -73.1105 24.139 -400.292 -31.1739 -73.1105 -31.1739 73.2858 GPRESSURE: 49287500 -530.201 13.6003 -240.051 -17.4801 -265.825 -105.707 69.6395 11.9299 56.6969 PRESSAVG: 49287500 18.8462 17.0152 -44.3348 17.0152 83.2745 9.72031 -44.3348 9.72031 -12.6449 GPRESSAVG: 49287500 17.6229 16.549 -43.4347 16.1446 83.3213 11.471 -45.3735 11.462 -14.4822 TIMING: 49287500 CPU: 57743.3, 0.00838604/step Wall: 57743.3, 0.00838604/step, 1.65974 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49287500 1849.6318 10308.8047 6902.8256 86.5501 -67816.5710 -673.0523 0.0000 0.0000 21827.0755 -27514.7357 308.4971 -49341.8111 -27341.2243 309.5094 -267.2280 -246.4430 312204.4447 29.8253 28.8207 LDB: ============= START OF LOAD BALANCING ============== 57748.7 LDB: ============== END OF LOAD BALANCING =============== 57748.7 LDB: =============== DONE WITH MIGRATION ================ 57748.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57749 LDB: Largest compute 128 load 0.041373 is 13.8% of average load 0.300672 LDB: Average compute 0.010286 is 3.4% of average load 0.300672 LDB: TIME 57749 LOAD: AVG 0.300672 MAX 0.332084 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 57749 LOAD: AVG 0.300672 MAX 0.332084 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 57749 LOAD: AVG 0.300672 MAX 0.317128 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 57749 LDB: =============== DONE WITH MIGRATION ================ 57749 Info: useSync: 1 useProxySync: 0 PRESSURE: 49288000 107.181 -465.337 135.232 -465.337 555.205 262.606 135.232 262.606 -107.287 GPRESSURE: 49288000 179.133 -454.645 277.512 -293.899 605.093 289.454 204.584 261.706 -140.252 PRESSAVG: 49288000 -32.2443 27.2271 -24.8473 27.2271 65.5519 41.4743 -24.8473 41.4743 -6.05479 GPRESSAVG: 49288000 -31.5081 26.8779 -24.7435 29.9254 66.6536 41.7765 -26.8082 39.0925 -7.23879 TIMING: 49288000 CPU: 57747.6, 0.00848464/step Wall: 57747.6, 0.00848464/step, 1.67807 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49288000 1852.3338 10307.5063 6741.4960 65.8126 -67952.0327 -447.5767 0.0000 0.0000 21946.0244 -27486.4364 310.1783 -49432.4607 -27302.3772 309.0226 185.0330 214.6580 310660.7587 9.0843 9.3022 PRESSURE: 49288500 -60.6437 -0.720855 -71.572 -0.720855 -223.238 -81.9501 -71.572 -81.9501 134.497 GPRESSURE: 49288500 -79.5858 123.461 69.3337 -38.0995 -141.211 -231.041 83.9024 -37.9415 170.306 PRESSAVG: 49288500 -50.6342 24.244 36.1016 24.244 48.511 11.2977 36.1016 11.2977 -11.0596 GPRESSAVG: 49288500 -51.2266 25.25 36.1103 22.1108 46.5667 12.1281 38.8604 12.0372 -12.488 TIMING: 49288500 CPU: 57751.8, 0.00849607/step Wall: 57751.8, 0.00849607/step, 1.67915 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49288500 1845.6107 10270.5068 6831.7566 80.9434 -67916.1132 -653.6016 0.0000 0.0000 21937.8839 -27603.0134 310.0632 -49540.8972 -27434.0033 309.5237 -49.7947 -16.8302 312346.3128 -4.3943 -5.7159 PRESSURE: 49289000 17.805 -434.899 269.521 -434.899 -569.034 -94.1278 269.521 -94.1278 181.708 GPRESSURE: 49289000 58.4456 -295.13 161.631 -173.455 -617.742 -35.6028 265.076 70.7857 266.362 PRESSAVG: 49289000 54.788 -50.0935 29.5228 -50.0935 -69.8378 -14.2573 29.5228 -14.2573 0.665751 GPRESSAVG: 49289000 53.6557 -49.9823 28.5514 -49.7721 -69.9988 -12.6929 27.6259 -12.5357 -0.0456748 TIMING: 49289000 CPU: 57756, 0.00846491/step Wall: 57756, 0.00846491/step, 1.67182 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49289000 1882.6681 10383.4385 6854.8042 80.1740 -67749.1302 -715.6979 0.0000 0.0000 21805.8683 -27457.8750 308.1973 -49263.7433 -27289.3563 308.3239 -123.1738 -97.6451 311134.8211 -4.7947 -5.4629 PRESSURE: 49289500 -644.377 115.827 -251.27 115.827 -1062.62 89.3792 -251.27 89.3792 -1257.94 GPRESSURE: 49289500 -608.093 123.972 -224.755 2.93488 -1070.47 -6.34765 -274.451 53.5145 -1198.68 PRESSAVG: 49289500 -19.7296 29.1175 59.6922 29.1175 -3.84902 3.74623 59.6922 3.74623 21.5753 GPRESSAVG: 49289500 -20.6501 28.0313 59.6977 28.993 -4.83968 2.81693 58.9222 4.08127 22.2402 TIMING: 49289500 CPU: 57760.2, 0.00843232/step Wall: 57760.2, 0.00843231/step, 1.66421 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49289500 1961.7833 10324.5266 6836.2376 68.7000 -67517.7670 -871.6901 0.0000 0.0000 21858.0959 -27340.1136 308.9355 -49198.2095 -27168.0583 309.4538 -988.3123 -959.0791 310687.2577 -0.6678 -1.0832 LDB: ============= START OF LOAD BALANCING ============== 57762.2 LDB: ============== END OF LOAD BALANCING =============== 57762.2 LDB: =============== DONE WITH MIGRATION ================ 57762.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57762.6 LDB: Largest compute 3191 load 0.044477 is 14.8% of average load 0.300553 LDB: Average compute 0.010310 is 3.4% of average load 0.300553 LDB: TIME 57762.6 LOAD: AVG 0.300553 MAX 0.331548 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 57762.6 LOAD: AVG 0.300553 MAX 0.331548 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 57762.6 LOAD: AVG 0.300553 MAX 0.316869 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 57762.6 LDB: =============== DONE WITH MIGRATION ================ 57762.6 Info: useSync: 1 useProxySync: 0 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 -143.242 66.8781 318.086 66.8781 275.275 120.276 318.086 120.276 109.084 GPRESSURE: 49290000 39.7391 -46.0442 224.84 157.808 150.667 32.9533 539.187 -271.31 197.213 PRESSAVG: 49290000 6.02511 -48.7911 72.0143 -48.7911 36.1674 35.8786 72.0143 35.8786 -32.6482 GPRESSAVG: 49290000 6.82539 -50.3726 70.9297 -46.4609 37.5888 35.1009 72.6904 35.359 -32.3453 TIMING: 49290000 CPU: 57764.5, 0.00846133/step Wall: 57764.5, 0.00846133/step, 1.66876 hours remaining, 3882.019531 MB of memory 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 1868.4595 10311.7075 6856.4083 74.8661 -67554.9700 -657.7591 0.0000 0.0000 21837.6124 -27263.6753 308.6460 -49101.2877 -27097.0967 310.3371 80.3724 129.2063 311299.6719 3.1814 4.0230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49290000 PRESSURE: 49290500 -222.948 169.149 235.95 169.149 296.773 416.785 235.95 416.785 25.7267 GPRESSURE: 49290500 -195.618 120.834 265.208 218.858 265.529 517.348 121.549 147.359 42.5923 PRESSAVG: 49290500 -55.3959 15.9544 34.0776 15.9544 -12.3801 -27.6972 34.0776 -27.6972 -6.82938 GPRESSAVG: 49290500 -56.0623 14.5882 34.7268 14.6831 -12.092 -25.3484 34.5067 -27.9483 -6.60475 TIMING: 49290500 CPU: 57768.7, 0.00840118/step Wall: 57768.7, 0.00840118/step, 1.65573 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49290500 1903.5499 10422.1642 6870.3529 71.5118 -67768.1459 -560.2726 0.0000 0.0000 21804.4178 -27256.4218 308.1768 -49060.8396 -27093.4089 309.1092 33.1842 37.5012 311146.9056 -24.8685 -24.9197 PRESSURE: 49291000 236.284 19.777 341.815 19.777 -630.364 -168.954 341.815 -168.954 -168.582 GPRESSURE: 49291000 166.277 -108.753 385.725 110.897 -540.253 -220.64 653.079 -202.512 -100.293 PRESSAVG: 49291000 -78.3866 24.7267 38.203 24.7267 57.9258 14.3577 38.203 14.3577 44.5073 GPRESSAVG: 49291000 -79.5806 25.5848 38.7699 25.2787 59.1203 11.6879 39.8831 14.8414 43.7324 TIMING: 49291000 CPU: 57772.9, 0.0084102/step Wall: 57772.9, 0.0084102/step, 1.65634 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49291000 1871.6418 10513.0184 6864.2381 89.9803 -67606.5009 -579.7160 0.0000 0.0000 21886.3398 -26960.9985 309.3347 -48847.3384 -26798.5975 311.1521 -187.5539 -158.0898 311135.4043 8.0155 7.7574 LDB: ============= START OF LOAD BALANCING ============== 57775.7 LDB: ============== END OF LOAD BALANCING =============== 57775.7 LDB: =============== DONE WITH MIGRATION ================ 57775.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57776 LDB: Largest compute 1392 load 0.042139 is 14.1% of average load 0.299024 LDB: Average compute 0.010234 is 3.4% of average load 0.299024 LDB: TIME 57776 LOAD: AVG 0.299024 MAX 0.320445 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 57776 LOAD: AVG 0.299024 MAX 0.320445 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 57776 LOAD: AVG 0.299024 MAX 0.314339 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 57776 LDB: =============== DONE WITH MIGRATION ================ 57776 Info: useSync: 1 useProxySync: 0 PRESSURE: 49291500 -112.089 305.241 -319.748 305.241 -3.63831 585.096 -319.748 585.096 462.923 GPRESSURE: 49291500 -3.06737 145.643 -40.7818 152.672 71.1993 448.747 -356.961 342.575 357.099 PRESSAVG: 49291500 -67.47 65.5261 39.4046 65.5261 76.5109 51.7672 39.4046 51.7672 15.184 GPRESSAVG: 49291500 -66.7192 65.928 41.4943 66.3523 75.6748 51.0923 38.3248 49.6886 14.3217 TIMING: 49291500 CPU: 57777.1, 0.00840697/step Wall: 57777.1, 0.00840697/step, 1.65454 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49291500 1822.6379 10189.5741 6837.2159 68.8898 -67671.3732 -546.6109 0.0000 0.0000 21915.7976 -27383.8688 309.7510 -49299.6665 -27214.5508 310.6591 115.7319 141.7436 309699.8582 8.0749 7.7591 PRESSURE: 49292000 157.151 14.9692 -154.932 14.9692 -187.016 158.711 -154.932 158.711 -188.417 GPRESSURE: 49292000 119.734 -139.767 -83.3098 26.9857 -26.803 223.378 -68.6162 160.486 -227.91 PRESSAVG: 49292000 -26.9891 -2.01897 -6.19491 -2.01897 35.9145 9.77635 -6.19491 9.77635 39.1455 GPRESSAVG: 49292000 -28.8525 -1.80504 -7.26005 -4.36476 37.1902 9.47571 -5.98364 9.44271 40.4401 TIMING: 49292000 CPU: 57781.3, 0.0083936/step Wall: 57781.3, 0.0083936/step, 1.65074 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49292000 1838.0724 10421.6358 6845.0955 83.0179 -67602.0913 -573.9930 0.0000 0.0000 21840.2338 -27148.0290 308.6830 -48988.2628 -26975.2998 309.5711 -72.7605 -44.9929 311063.6686 16.0236 16.2593 PRESSURE: 49292500 -395.344 86.9659 94.1996 86.9659 327.838 -146.118 94.1996 -146.118 151.615 GPRESSURE: 49292500 -294.09 60.2929 -31.4183 57.3164 287.088 -207.975 248.787 -147.849 167.25 PRESSAVG: 49292500 -52.7613 -11.1146 -35.1756 -11.1146 35.1315 47.8315 -35.1756 47.8315 5.59642 GPRESSAVG: 49292500 -52.5108 -12.618 -34.1104 -10.4002 33.758 48.5293 -33.1024 49.2992 7.88469 TIMING: 49292500 CPU: 57785.5, 0.00835168/step Wall: 57785.5, 0.00835168/step, 1.64134 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49292500 1880.8031 10301.3036 6825.9822 81.5190 -67605.1914 -534.6522 0.0000 0.0000 21905.1496 -27145.0862 309.6005 -49050.2357 -26970.5073 310.4252 28.0363 53.4158 312783.0943 -4.0111 -3.6227 LDB: ============= START OF LOAD BALANCING ============== 57789.1 LDB: ============== END OF LOAD BALANCING =============== 57789.1 LDB: =============== DONE WITH MIGRATION ================ 57789.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57789.5 LDB: Largest compute 278 load 0.039948 is 13.4% of average load 0.298488 LDB: Average compute 0.010208 is 3.4% of average load 0.298488 LDB: TIME 57789.5 LOAD: AVG 0.298488 MAX 0.32499 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 57789.5 LOAD: AVG 0.298488 MAX 0.32499 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 57789.5 LOAD: AVG 0.298488 MAX 0.314454 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 57789.5 LDB: =============== DONE WITH MIGRATION ================ 57789.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49293000 -69.1766 272.723 -161.085 272.723 -401.902 -51.1804 -161.085 -51.1804 -298.593 GPRESSURE: 49293000 -205.252 254.932 -98.3214 417.337 -185.785 33.9839 -188.619 22.9759 -330.931 PRESSAVG: 49293000 -7.89769 30.7011 -17.8791 30.7011 51.9239 -25.6573 -17.8791 -25.6573 7.75761 GPRESSAVG: 49293000 -6.96611 30.2253 -19.1615 29.4626 52.0456 -27.149 -17.656 -25.4569 7.05737 TIMING: 49293000 CPU: 57789.7, 0.0084748/step Wall: 57789.7, 0.00847479/step, 1.66436 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49293000 1883.2262 10233.7331 6850.7803 83.2232 -67540.5858 -621.8030 0.0000 0.0000 21965.1213 -27146.3047 310.4482 -49111.4260 -26973.2054 311.3928 -256.5571 -240.6560 312096.6451 17.2613 17.3790 PRESSURE: 49293500 -199.961 26.5957 -253.464 26.5957 -622.544 -85.9236 -253.464 -85.9236 26.0408 GPRESSURE: 49293500 -150.27 -103.865 -123.161 -66.2671 -521.681 -12.8255 -120.852 -218.374 -106.053 PRESSAVG: 49293500 -23.5615 53.42 33.4322 53.42 -36.1912 -45.606 33.4322 -45.606 -5.23866 GPRESSAVG: 49293500 -23.0595 54.2478 33.595 52.5233 -35.3278 -46.6195 32.0178 -45.8271 -5.12037 TIMING: 49293500 CPU: 57793.9, 0.0083524/step Wall: 57793.9, 0.0083524/step, 1.63916 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49293500 1860.0022 10319.5425 6889.8065 85.2898 -67816.8293 -505.3915 0.0000 0.0000 21721.6117 -27445.9683 307.0065 -49167.5799 -27270.1655 309.9899 -265.4879 -259.3346 312055.5070 -21.6638 -21.1692 PRESSURE: 49294000 382.601 -220.89 92.2119 -220.89 816.496 -229.413 92.2119 -229.413 -43.9386 GPRESSURE: 49294000 253.955 -123.331 36.5611 -316.024 846.589 -204.194 -48.8112 -102.648 27.434 PRESSAVG: 49294000 51.2026 -23.1362 33.9753 -23.1362 2.71923 -32.7586 33.9753 -32.7586 -9.73869 GPRESSAVG: 49294000 53.2959 -22.7317 33.9619 -23.3108 1.80046 -32.0457 34.6316 -34.079 -11.3125 TIMING: 49294000 CPU: 57798.1, 0.00838677/step Wall: 57798.1, 0.00838677/step, 1.64474 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49294000 1886.4528 10203.3169 6855.4318 84.0950 -67685.1518 -613.1018 0.0000 0.0000 21987.3548 -27281.6023 310.7624 -49268.9571 -27105.6473 309.6052 385.0528 375.9929 310736.9592 14.7277 14.5946 LDB: ============= START OF LOAD BALANCING ============== 57802.6 LDB: ============== END OF LOAD BALANCING =============== 57802.6 LDB: =============== DONE WITH MIGRATION ================ 57802.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57802.9 LDB: Largest compute 1392 load 0.040022 is 13.3% of average load 0.300618 LDB: Average compute 0.010280 is 3.4% of average load 0.300618 LDB: TIME 57802.9 LOAD: AVG 0.300618 MAX 0.326783 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 57802.9 LOAD: AVG 0.300618 MAX 0.326783 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 57802.9 LOAD: AVG 0.300618 MAX 0.316632 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 57802.9 LDB: =============== DONE WITH MIGRATION ================ 57802.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49294500 -264.53 44.7059 488.612 44.7059 -220.573 -165.911 488.612 -165.911 -127.892 GPRESSURE: 49294500 -56.4944 29.2145 515.288 150.484 -329.709 -66.5511 468.285 -72.1439 -50.2443 PRESSAVG: 49294500 46.8546 -14.0574 26.1466 -14.0574 -118.039 76.8181 26.1466 76.8181 -25.1448 GPRESSAVG: 49294500 44.6717 -14.4242 26.5539 -13.4299 -117.243 77.769 27.4251 77.9363 -24.5911 TIMING: 49294500 CPU: 57802.3, 0.00847588/step Wall: 57802.3, 0.00847588/step, 1.66104 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49294500 1896.9471 10186.4034 6820.5641 72.0595 -67953.2375 -551.6464 0.0000 0.0000 22013.8849 -27515.0249 311.1374 -49528.9097 -27340.3282 309.4196 -204.3317 -145.4825 310521.6990 -32.1098 -32.3876 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 -49.7827 78.9937 -138.444 78.9937 -775.037 386.049 -138.444 386.049 113.008 GPRESSURE: 49295000 -228.357 32.4941 -51.1616 -140.221 -550.794 361.69 -263.098 155.623 130.577 PRESSAVG: 49295000 17.995 31.7571 28.4384 31.7571 10.5252 23.5903 28.4384 23.5903 -23.5424 GPRESSAVG: 49295000 18.6193 30.8047 29.0079 33.5634 10.2498 22.1428 29.2677 22.6148 -24.1757 TIMING: 49295000 CPU: 57806.5, 0.00840117/step Wall: 57806.5, 0.00840117/step, 1.64523 hours remaining, 3882.019531 MB of memory 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 1830.9656 10259.2865 6930.8511 87.7227 -68084.2550 -565.9907 0.0000 0.0000 21860.1120 -27681.3079 308.9640 -49541.4199 -27514.4213 308.2071 -237.2703 -216.1913 310088.9045 1.6592 1.5645 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49295000 PRESSURE: 49295500 -1.83656 -202.759 114.106 -202.759 598.464 -749.774 114.106 -749.774 -77.3405 GPRESSURE: 49295500 -29.525 -99.6279 199.102 -276.129 690.796 -640.703 -53.2592 -642.553 -120.432 PRESSAVG: 49295500 -12.7457 -1.30616 23.4739 -1.30616 26.7578 7.14107 23.4739 7.14107 -16.2517 GPRESSAVG: 49295500 -12.5287 -1.65376 22.4913 -1.33039 26.2398 8.72311 20.6763 7.0966 -15.2728 TIMING: 49295500 CPU: 57810.7, 0.00839139/step Wall: 57810.7, 0.00839139/step, 1.64215 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49295500 1839.2343 10324.6524 6840.9615 91.2948 -68080.6445 -475.7096 0.0000 0.0000 21931.0313 -27529.1799 309.9664 -49460.2112 -27360.6562 309.5140 173.0957 180.2797 309933.4955 -0.7465 -0.5206 LDB: ============= START OF LOAD BALANCING ============== 57816 LDB: ============== END OF LOAD BALANCING =============== 57816 LDB: =============== DONE WITH MIGRATION ================ 57816 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57816.4 LDB: Largest compute 1392 load 0.040466 is 13.5% of average load 0.298962 LDB: Average compute 0.010218 is 3.4% of average load 0.298962 LDB: TIME 57816.4 LOAD: AVG 0.298962 MAX 0.319113 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 57816.4 LOAD: AVG 0.298962 MAX 0.319113 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 57816.4 LOAD: AVG 0.298962 MAX 0.314587 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 57816.4 LDB: =============== DONE WITH MIGRATION ================ 57816.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49296000 408.703 -18.9724 332.402 -18.9724 -108.628 178.73 332.402 178.73 511.472 GPRESSURE: 49296000 375.817 -46.2845 318.205 -231.965 -107.265 200.626 292 217.353 560.79 PRESSAVG: 49296000 -44.0664 -44.799 30.6177 -44.799 57.6876 41.1631 30.6177 41.1631 -6.82751 GPRESSAVG: 49296000 -42.2328 -45.1337 30.5494 -46.8412 57.5113 42.6426 30.776 40.0918 -7.33746 TIMING: 49296000 CPU: 57814.9, 0.00839642/step Wall: 57814.9, 0.00839642/step, 1.64197 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49296000 1917.6848 10340.5394 6889.4921 82.0441 -67736.1838 -534.5478 0.0000 0.0000 22011.2577 -27029.7135 311.1002 -49040.9712 -26863.2908 310.0703 270.5155 276.4474 311873.3387 2.2646 2.6470 PRESSURE: 49296500 -481.95 -343.945 -419.914 -343.945 66.8916 -192.931 -419.914 -192.931 -5.18335 GPRESSURE: 49296500 -519.871 -227.971 -245.347 -238.939 153.816 -224.245 -511.883 -193.469 -4.86275 PRESSAVG: 49296500 8.95111 -10.2986 -23.5209 -10.2986 5.3869 -4.14115 -23.5209 -4.14115 -7.4227 GPRESSAVG: 49296500 7.81438 -10.7681 -23.8065 -8.66993 5.83027 -3.78774 -22.2441 -4.05362 -7.55529 TIMING: 49296500 CPU: 57819.1, 0.00845801/step Wall: 57819.1, 0.00845801/step, 1.65284 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49296500 1852.1873 10427.7128 6888.9313 89.3320 -67869.0068 -515.0734 0.0000 0.0000 22009.6299 -27116.2869 311.0772 -49125.9168 -26951.1955 311.4771 -140.0806 -123.6391 311364.2062 2.3051 2.0298 PRESSURE: 49297000 63.4151 65.0387 -170.921 65.0387 536.451 23.1132 -170.921 23.1132 485.407 GPRESSURE: 49297000 63.8551 129.704 13.2116 143.534 619.754 72.4841 -157.926 -184.585 372.7 PRESSAVG: 49297000 -32.2579 -74.2516 -24.2809 -74.2516 73.5211 91.2906 -24.2809 91.2906 4.60416 GPRESSAVG: 49297000 -29.9725 -71.5096 -23.2101 -73.3701 71.0718 89.9035 -25.5654 90.9344 3.80152 TIMING: 49297000 CPU: 57823.3, 0.00840472/step Wall: 57823.3, 0.00840472/step, 1.64126 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49297000 1845.0015 10336.8176 6924.9535 76.6730 -67730.4360 -615.9719 0.0000 0.0000 21857.3385 -27305.6238 308.9248 -49162.9623 -27137.7448 311.1149 361.7576 352.1031 310934.3902 15.2891 14.9669 PRESSURE: 49297500 -176.748 260.244 291.46 260.244 -520.095 147.738 291.46 147.738 216.472 GPRESSURE: 49297500 -28.717 249.991 216.56 227.771 -387.722 184.453 311.312 144.562 13.9235 PRESSAVG: 49297500 -10.8809 -15.7588 29.1117 -15.7588 -18.682 3.44951 29.1117 3.44951 17.4272 GPRESSAVG: 49297500 -11.2403 -16.4517 26.2906 -12.7486 -19.3752 5.67539 30.5822 3.09767 16.8998 TIMING: 49297500 CPU: 57827.5, 0.00838481/step Wall: 57827.5, 0.00838481/step, 1.6362 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49297500 1901.9744 10305.2493 6922.9398 83.7256 -67731.5983 -537.4034 0.0000 0.0000 22139.5380 -26915.5746 312.9133 -49055.1126 -26752.3209 311.4090 -160.1238 -134.1719 311064.8127 -4.0452 -4.5719 LDB: ============= START OF LOAD BALANCING ============== 57829.5 LDB: ============== END OF LOAD BALANCING =============== 57829.5 LDB: =============== DONE WITH MIGRATION ================ 57829.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57829.8 LDB: Largest compute 1392 load 0.040138 is 13.4% of average load 0.300109 LDB: Average compute 0.010261 is 3.4% of average load 0.300109 LDB: TIME 57829.8 LOAD: AVG 0.300109 MAX 0.323205 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 57829.8 LOAD: AVG 0.300109 MAX 0.323205 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 57829.8 LOAD: AVG 0.300109 MAX 0.31623 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 57829.8 LDB: =============== DONE WITH MIGRATION ================ 57829.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49298000 6.69203 -175.895 91.3871 -175.895 -464.003 246.278 91.3871 246.278 -230.062 GPRESSURE: 49298000 -38.3191 -194.801 78.6517 -346.463 -294.148 36.9863 122.124 209.99 -288.292 PRESSAVG: 49298000 -70.3377 -20.7113 68.7981 -20.7113 24.9507 105.945 68.7981 105.945 27.5807 GPRESSAVG: 49298000 -70.1991 -20.6451 69.805 -21.3943 24.7684 106.524 70.5686 105.173 28.3695 TIMING: 49298000 CPU: 57831.7, 0.00843268/step Wall: 57831.7, 0.00843268/step, 1.64437 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49298000 1924.6987 10255.6792 6907.3826 73.3707 -67735.1837 -655.7461 0.0000 0.0000 22033.2648 -27196.5339 311.4113 -49229.7987 -27023.1753 311.5311 -229.1241 -206.9197 311414.5537 -5.9354 -5.6871 PRESSURE: 49298500 325.115 -84.2806 -275.15 -84.2806 1.19238 414.669 -275.15 414.669 -102.074 GPRESSURE: 49298500 328.414 -90.6093 -352.457 -72.8959 26.789 366.196 -312.699 323.63 -131.255 PRESSAVG: 49298500 7.78745 -27.4204 -1.02446 -27.4204 5.1098 61.1945 -1.02446 61.1945 -19.9625 GPRESSAVG: 49298500 7.19525 -26.5329 -0.233257 -27.5019 5.33109 62.4114 -0.196416 62.319 -20.3349 TIMING: 49298500 CPU: 57836, 0.00843431/step Wall: 57836, 0.0084343/step, 1.64352 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49298500 1800.7520 10222.0054 6861.2561 89.6813 -67789.3814 -602.9883 0.0000 0.0000 21864.9864 -27553.6885 309.0329 -49418.6749 -27380.5740 309.7763 74.7445 74.6495 310942.4101 -2.3551 -2.6028 PRESSURE: 49299000 475.263 471.145 -75.3181 471.145 -406.349 214.583 -75.3181 214.583 -1011.32 GPRESSURE: 49299000 457.074 482.414 4.61782 381.338 -385.143 129.468 -90.5463 116.654 -898.129 PRESSAVG: 49299000 28.7446 63.0504 -3.54979 63.0504 14.8447 3.82505 -3.54979 3.82505 -7.17395 GPRESSAVG: 49299000 26.2223 62.0118 -4.99051 62.0046 16.7462 2.55321 -5.18855 0.039789 -5.82145 TIMING: 49299000 CPU: 57840.2, 0.00843554/step Wall: 57840.2, 0.00843555/step, 1.64259 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49299000 1822.9185 10351.6580 6812.0332 90.1044 -67968.7851 -481.4909 0.0000 0.0000 21744.0005 -27629.5613 307.3229 -49373.5618 -27461.6063 307.7610 -314.1348 -275.3994 311125.5470 12.1384 12.3823 LDB: ============= START OF LOAD BALANCING ============== 57843 LDB: ============== END OF LOAD BALANCING =============== 57843 LDB: =============== DONE WITH MIGRATION ================ 57843 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57843.3 LDB: Largest compute 3032 load 0.043080 is 14.4% of average load 0.299910 LDB: Average compute 0.010278 is 3.4% of average load 0.299910 LDB: TIME 57843.3 LOAD: AVG 0.29991 MAX 0.325493 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 57843.3 LOAD: AVG 0.29991 MAX 0.325493 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 57843.3 LOAD: AVG 0.29991 MAX 0.316233 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 57843.3 LDB: =============== DONE WITH MIGRATION ================ 57843.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49299500 322.938 165.026 18.3344 165.026 -253.87 229.058 18.3344 229.058 -168.144 GPRESSURE: 49299500 236.731 336.179 130.751 209.396 -246.62 267.594 184.205 299.026 -48.1737 PRESSAVG: 49299500 11.5764 2.6629 24.514 2.6629 -10.1595 126.373 24.514 126.373 -21.3611 GPRESSAVG: 49299500 12.3677 2.15526 23.1463 3.31969 -11.5832 126.549 26.3113 128.562 -21.3077 TIMING: 49299500 CPU: 57844.4, 0.00839588/step Wall: 57844.4, 0.00839588/step, 1.6337 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49299500 1824.0312 10461.9979 6846.9977 87.3563 -67861.5656 -566.0246 0.0000 0.0000 21741.5373 -27465.6696 307.2881 -49207.2069 -27295.9436 309.0175 -33.0258 -19.3539 309264.1874 -6.6481 -6.8411 WRITING COORDINATES TO DCD FILE AT STEP 49300000 WRITING COORDINATES TO RESTART FILE AT STEP 49300000 FINISHED WRITING RESTART COORDINATES PRESSURE: 49300000 -212.279 -148.742 371.038 -148.742 -218.923 60.6581 371.038 60.6581 -355.702 GPRESSURE: 49300000 -187.741 -146.212 169.574 -147.473 -280.954 117.418 446.191 19.5907 -314.202 PRESSAVG: 49300000 75.3937 -24.9848 -3.78823 -24.9848 -45.3404 6.91549 -3.78823 6.91549 -1.55835 GPRESSAVG: 49300000 73.9993 -24.087 -3.18132 -27.0049 -46.7891 8.79972 -3.9906 5.76183 -2.57801 TIMING: 49300000 CPU: 57848.6, 0.00838447/step Wall: 57848.6, 0.00838447/step, 1.63031 hours remaining, 3882.019531 MB of memory 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 1890.9429 10274.5414 6878.7739 81.1239 -68203.0483 -395.5580 0.0000 0.0000 21860.6362 -27612.5879 308.9714 -49473.2241 -27439.3837 308.5175 -262.3013 -260.9655 310123.2464 9.4983 8.2107 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49300000 WRITING VELOCITIES TO RESTART FILE AT STEP 49300000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49300500 -202.753 -33.3762 -252.112 -33.3762 334.519 284.073 -252.112 284.073 485.636 GPRESSURE: 49300500 -51.8916 -58.3409 -132.9 -64.7869 260.95 248.763 -166.196 171.468 426.735 PRESSAVG: 49300500 -24.7743 -88.0405 37.9507 -88.0405 34.8514 -16.8777 37.9507 -16.8777 -2.26321 GPRESSAVG: 49300500 -25.2835 -86.7474 38.1263 -86.5269 33.5839 -18.4576 39.7951 -16.8335 -2.1696 TIMING: 49300500 CPU: 57852.8, 0.00840254/step Wall: 57852.8, 0.00840254/step, 1.63266 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49300500 1891.1155 10342.8866 6827.6125 71.5101 -67699.8467 -652.7305 0.0000 0.0000 22089.3719 -27130.0806 312.2043 -49219.4525 -26962.6739 310.2718 205.8011 211.9311 311031.0208 2.6046 2.0436 LDB: ============= START OF LOAD BALANCING ============== 57856.4 LDB: ============== END OF LOAD BALANCING =============== 57856.4 LDB: =============== DONE WITH MIGRATION ================ 57856.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57856.8 LDB: Largest compute 1392 load 0.041974 is 14.0% of average load 0.300317 LDB: Average compute 0.010281 is 3.4% of average load 0.300317 LDB: TIME 57856.8 LOAD: AVG 0.300317 MAX 0.323391 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 57856.8 LOAD: AVG 0.300317 MAX 0.323391 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 57856.8 LOAD: AVG 0.300317 MAX 0.316607 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 57856.8 LDB: =============== DONE WITH MIGRATION ================ 57856.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49301000 49.8368 -128.944 -120.389 -128.944 505.4 -97.0796 -120.389 -97.0796 -92.9394 GPRESSURE: 49301000 79.1023 -149.305 -8.6827 -307.088 319.716 92.3967 -196.91 -21.5291 88.4208 PRESSAVG: 49301000 -36.9796 -54.9933 48.7055 -54.9933 0.727463 44.1867 48.7055 44.1867 8.05975 GPRESSAVG: 49301000 -36.0123 -59.5504 47.6692 -53.8351 -0.915958 46.3633 48.9731 44.6766 6.98295 TIMING: 49301000 CPU: 57857, 0.00840293/step Wall: 57857, 0.00840293/step, 1.63157 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49301000 1924.9293 10430.4688 6789.0380 93.7391 -67853.6629 -480.0836 0.0000 0.0000 21993.3497 -27102.2217 310.8471 -49095.5713 -26932.3656 311.6202 154.0993 162.4132 310452.5626 -9.3974 -9.9818 PRESSURE: 49301500 323.699 -6.16912 -139.028 -6.16912 -41.2732 -213.496 -139.028 -213.496 720.49 GPRESSURE: 49301500 137.588 -49.0594 -40.7559 34.793 235.648 -243.273 -188.791 -185.939 639.067 PRESSAVG: 49301500 18.0405 -64.9264 0.44979 -64.9264 1.16522 34.6507 0.44979 34.6507 -25.5198 GPRESSAVG: 49301500 15.7169 -64.6298 -0.823875 -64.466 1.2526 30.6799 1.1412 34.4701 -26.9529 TIMING: 49301500 CPU: 57861.1, 0.0083504/step Wall: 57861.1, 0.0083504/step, 1.62021 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49301500 1883.1329 10430.8481 6878.7752 80.7609 -67984.2867 -491.1992 0.0000 0.0000 22129.6044 -27072.3645 312.7729 -49201.9689 -26903.2736 311.9729 334.3051 337.4345 308521.7431 -2.1047 -3.3278 PRESSURE: 49302000 -823.636 1.49341 -299.514 1.49341 -941.244 -108.53 -299.514 -108.53 -302.623 GPRESSURE: 49302000 -828.383 187.878 -175.86 151.388 -856.104 -139.676 -272.044 -83.5352 -295.223 PRESSAVG: 49302000 56.5803 -19.5647 41.7786 -19.5647 -46.4282 -54.38 41.7786 -54.38 -22.2847 GPRESSAVG: 49302000 55.7895 -20.131 41.5103 -20.1914 -46.6951 -51.1832 43.4151 -55.5852 -21.3482 TIMING: 49302000 CPU: 57865.3, 0.00834618/step Wall: 57865.3, 0.00834618/step, 1.61823 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49302000 1918.5853 10377.5293 6897.7153 97.4393 -67865.1509 -631.4837 0.0000 0.0000 22018.5549 -27186.8105 311.2034 -49205.3654 -27010.0986 311.9421 -689.1674 -659.9033 311335.7165 -4.0442 -4.0846 LDB: ============= START OF LOAD BALANCING ============== 57869.8 LDB: ============== END OF LOAD BALANCING =============== 57869.8 LDB: =============== DONE WITH MIGRATION ================ 57869.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57870.1 LDB: Largest compute 3258 load 0.041100 is 13.7% of average load 0.299406 LDB: Average compute 0.010229 is 3.4% of average load 0.299406 LDB: TIME 57870.1 LOAD: AVG 0.299406 MAX 0.323358 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 57870.1 LOAD: AVG 0.299406 MAX 0.323358 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 57870.1 LOAD: AVG 0.299406 MAX 0.315811 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 57870.2 LDB: =============== DONE WITH MIGRATION ================ 57870.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49302500 -228.329 -72.4033 11.5964 -72.4033 -193.738 206.112 11.5964 206.112 -314.574 GPRESSURE: 49302500 -192.813 181.547 -130.739 -307.983 -133.436 249.204 26.0526 165.07 -306.422 PRESSAVG: 49302500 -30.6677 5.28933 -19.389 5.28933 -19.4315 0.669092 -19.389 0.669092 -12.7338 GPRESSAVG: 49302500 -32.0735 5.7813 -19.8391 8.26611 -19.7657 -0.104965 -19.4873 3.76874 -11.9844 TIMING: 49302500 CPU: 57869.5, 0.0084178/step Wall: 57869.5, 0.00841779/step, 1.63095 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49302500 1852.5719 10332.4447 6820.1518 73.6927 -67786.9931 -531.9226 0.0000 0.0000 21880.4190 -27359.6357 309.2510 -49240.0547 -27180.9787 311.5477 -245.5469 -210.8901 310938.9238 -20.9443 -21.2745 PRESSURE: 49303000 299.894 -189.741 -47.8667 -189.741 -209.709 -25.5929 -47.8667 -25.5929 204.267 GPRESSURE: 49303000 176.225 -184.945 -48.0443 -274.287 -185.891 -27.2112 -12.2585 -66.196 470.237 PRESSAVG: 49303000 -51.0587 -67.8809 17.0694 -67.8809 123.395 35.5261 17.0694 35.5261 18.8378 GPRESSAVG: 49303000 -49.7357 -67.1032 18.4593 -65.6952 121.831 37.0297 17.676 34.1407 18.328 TIMING: 49303000 CPU: 57873.7, 0.00837949/step Wall: 57873.7, 0.00837949/step, 1.62236 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49303000 1858.3225 10232.1953 6785.6679 72.4827 -67508.6814 -542.9754 0.0000 0.0000 21984.7257 -27118.2627 310.7253 -49102.9884 -26947.8553 310.6477 98.1505 153.5236 311706.9755 30.3913 30.1411 PRESSURE: 49303500 -76.2742 96.1123 344.297 96.1123 -319.285 283.899 344.297 283.899 297.822 GPRESSURE: 49303500 -84.2207 74.9782 511.892 313.281 -155.293 215.012 174.706 15.2375 155.655 PRESSAVG: 49303500 17.9714 -61.9025 29.3641 -61.9025 26.5217 -41.2274 29.3641 -41.2274 18.0737 GPRESSAVG: 49303500 17.8686 -62.0318 26.8612 -63.913 27.952 -42.4246 28.2881 -42.146 18.7288 TIMING: 49303500 CPU: 57877.9, 0.00841672/step Wall: 57877.9, 0.00841671/step, 1.6284 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49303500 1888.5017 10291.6210 6765.2406 74.2184 -67886.4398 -464.8366 0.0000 0.0000 22112.9880 -27218.7067 312.5381 -49331.6947 -27041.0454 310.8606 -32.5792 -27.9530 310638.5201 20.8556 21.5164 LDB: ============= START OF LOAD BALANCING ============== 57883.3 LDB: ============== END OF LOAD BALANCING =============== 57883.3 LDB: =============== DONE WITH MIGRATION ================ 57883.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57883.6 LDB: Largest compute 1392 load 0.041881 is 14.0% of average load 0.299083 LDB: Average compute 0.010232 is 3.4% of average load 0.299083 LDB: TIME 57883.6 LOAD: AVG 0.299083 MAX 0.32064 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 57883.6 LOAD: AVG 0.299083 MAX 0.32064 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 57883.6 LOAD: AVG 0.299083 MAX 0.315282 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 57883.6 LDB: =============== DONE WITH MIGRATION ================ 57883.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49304000 -238.581 -355.541 325.906 -355.541 -443.344 91.8168 325.906 91.8168 -878.9 GPRESSURE: 49304000 -402.951 -248.329 505.571 -465.409 -391.949 -144.247 169.092 117.961 -756.684 PRESSAVG: 49304000 35.7329 -72.5229 41.0841 -72.5229 25.9902 -29.4359 41.0841 -29.4359 25.3679 GPRESSAVG: 49304000 35.753 -73.3448 40.1972 -71.4008 26.1813 -31.4391 43.1449 -28.7988 24.8809 TIMING: 49304000 CPU: 57882.1, 0.00842979/step Wall: 57882.1, 0.00842979/step, 1.62976 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49304000 1849.6703 10251.1707 6792.6549 81.6468 -67801.8902 -479.0642 0.0000 0.0000 22062.7080 -27243.1037 311.8274 -49305.8116 -27069.9533 310.9168 -520.2749 -517.1949 311777.1026 29.0303 28.9384 PRESSURE: 49304500 -55.0291 287.938 -67.3188 287.938 -8.63232 172.967 -67.3188 172.967 -90.0886 GPRESSURE: 49304500 73.1586 310.71 -131.995 291.934 -54.6487 82.6258 -156.67 218.939 -145.23 PRESSAVG: 49304500 67.3441 -38.4362 63.3367 -38.4362 -49.5208 50.2994 63.3367 50.2994 -27.9237 GPRESSAVG: 49304500 67.4888 -39.486 65.1823 -39.8096 -49.1182 49.7883 61.187 50.113 -28.3085 TIMING: 49304500 CPU: 57886.3, 0.00836386/step Wall: 57886.3, 0.00836386/step, 1.61585 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49304500 1861.6202 10277.2149 6868.3405 87.9311 -67846.5425 -519.3148 0.0000 0.0000 21858.4252 -27412.3254 308.9402 -49270.7506 -27242.8484 308.9956 -51.2500 -42.2400 311564.6710 -3.3668 -3.3126 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 -35.4179 -148.127 -198.113 -148.127 -780.73 -29.4556 -198.113 -29.4556 369.51 GPRESSURE: 49305000 18.8889 -207.626 -207.153 -86.9628 -651.073 -94.174 -153.263 -91.1989 276.384 PRESSAVG: 49305000 17.4477 -33.2164 -43.8589 -33.2164 -33.2649 30.2743 -43.8589 30.2743 -18.3669 GPRESSAVG: 49305000 19.3653 -31.5902 -44.7297 -35.1279 -31.9456 31.0425 -39.849 32.7403 -20.3916 TIMING: 49305000 CPU: 57890.5, 0.00839467/step Wall: 57890.5, 0.00839467/step, 1.62064 hours remaining, 3882.019531 MB of memory 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 1865.4676 10439.6402 6850.7855 76.8979 -67939.5900 -643.0131 0.0000 0.0000 21901.3665 -27448.4453 309.5471 -49349.8118 -27275.4194 309.7341 -148.8792 -118.6001 311205.0894 -11.3947 -10.9906 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49305000 PRESSURE: 49305500 964.017 -227.805 252.166 -227.805 317.662 -233.638 252.166 -233.638 297.493 GPRESSURE: 49305500 895.951 -236.961 193.566 -80.1538 345.873 -344.27 162.554 -266.607 344.239 PRESSAVG: 49305500 16.2329 18.9135 -35.3142 18.9135 5.93647 22.5654 -35.3142 22.5654 -20.2474 GPRESSAVG: 49305500 16.0535 17.1753 -33.5576 20.4343 5.77268 25.0471 -36.8527 22.3113 -17.9359 TIMING: 49305500 CPU: 57894.7, 0.00843843/step Wall: 57894.7, 0.00843843/step, 1.62791 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49305500 1895.2914 10335.3573 6850.2228 94.0491 -68008.6878 -440.5606 0.0000 0.0000 21791.4258 -27482.9021 307.9932 -49274.3279 -27312.7292 309.9696 526.3909 528.6878 311463.6519 0.6407 1.2968 LDB: ============= START OF LOAD BALANCING ============== 57896.7 LDB: ============== END OF LOAD BALANCING =============== 57896.7 LDB: =============== DONE WITH MIGRATION ================ 57896.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57897 LDB: Largest compute 2961 load 0.043121 is 14.4% of average load 0.299167 LDB: Average compute 0.010229 is 3.4% of average load 0.299167 LDB: TIME 57897 LOAD: AVG 0.299167 MAX 0.328342 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 57897.1 LOAD: AVG 0.299167 MAX 0.328342 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 57897.1 LOAD: AVG 0.299167 MAX 0.315458 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 57897.1 LDB: =============== DONE WITH MIGRATION ================ 57897.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49306000 475.878 137.841 -63.1194 137.841 11.7218 34.173 -63.1194 34.173 -307.186 GPRESSURE: 49306000 472.899 85.4804 66.746 156.614 10.6532 68.9637 -228.226 20.1977 -252.25 PRESSAVG: 49306000 38.6727 -26.6954 5.26397 -26.6954 26.8259 2.34614 5.26397 2.34614 -0.59928 GPRESSAVG: 49306000 39.9833 -25.4297 2.39506 -26.9662 26.8154 0.214329 5.0624 2.70328 0.784153 TIMING: 49306000 CPU: 57898.9, 0.00841315/step Wall: 57898.9, 0.00841315/step, 1.62187 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49306000 1883.2351 10297.5107 6819.8415 82.8453 -67920.4290 -334.4124 0.0000 0.0000 21720.7076 -27450.7012 306.9937 -49171.4089 -27285.2295 308.8359 60.1379 77.1005 311296.7573 21.6331 22.5276 PRESSURE: 49306500 -710.176 -237.132 153.121 -237.132 -677.242 380.986 153.121 380.986 -892.45 GPRESSURE: 49306500 -569.999 -233.251 205.344 -301.195 -642.293 248.987 50.6173 75.1652 -1006.15 PRESSAVG: 49306500 87.6831 -21.3266 -6.53121 -21.3266 -47.1164 -22.5114 -6.53121 -22.5114 -9.74375 GPRESSAVG: 49306500 88.071 -21.2659 -6.45901 -20.5239 -45.6597 -21.352 -6.89226 -21.4913 -8.19063 TIMING: 49306500 CPU: 57903.1, 0.00834046/step Wall: 57903.1, 0.00834046/step, 1.6067 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49306500 1900.0209 10348.2242 6814.9762 98.8363 -67624.7080 -694.6640 0.0000 0.0000 21990.8148 -27166.4996 310.8113 -49157.3144 -26989.4187 309.8783 -759.9558 -739.4801 312621.5738 10.2743 11.4069 PRESSURE: 49307000 350.745 -277.43 -88.5185 -277.43 -49.9779 46.1412 -88.5185 46.1412 -201.112 GPRESSURE: 49307000 302.289 -289.575 -11.9983 -217.322 17.306 10.3476 -120.52 17.2047 -175.365 PRESSAVG: 49307000 25.4723 -69.5598 -30.7272 -69.5598 -7.64607 -91.4563 -30.7272 -91.4563 4.94002 GPRESSAVG: 49307000 23.7333 -69.5245 -29.4589 -70.7783 -8.07828 -91.8375 -28.1471 -91.6817 6.63418 TIMING: 49307000 CPU: 57907.3, 0.00835911/step Wall: 57907.3, 0.00835911/step, 1.60913 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49307000 1871.6516 10357.9265 6898.4362 96.8420 -67873.0854 -516.3711 0.0000 0.0000 22154.8967 -27009.7036 313.1304 -49164.6003 -26838.0653 311.0497 33.2186 48.0765 311993.3235 7.5888 7.4297 LDB: ============= START OF LOAD BALANCING ============== 57910.1 LDB: ============== END OF LOAD BALANCING =============== 57910.1 LDB: =============== DONE WITH MIGRATION ================ 57910.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57910.4 LDB: Largest compute 2882 load 0.041934 is 14.0% of average load 0.300373 LDB: Average compute 0.010262 is 3.4% of average load 0.300373 LDB: TIME 57910.4 LOAD: AVG 0.300373 MAX 0.322737 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 57910.4 LOAD: AVG 0.300373 MAX 0.322737 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 57910.4 LOAD: AVG 0.300373 MAX 0.316438 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 57910.5 LDB: =============== DONE WITH MIGRATION ================ 57910.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49307500 -241.703 445.129 -173.714 445.129 -261.813 -159.29 -173.714 -159.29 -200.284 GPRESSURE: 49307500 -80.3438 424.566 -25.6541 462.839 -222.167 -185.288 -197.223 -151.725 -333.069 PRESSAVG: 49307500 -14.8155 -14.8896 -5.0697 -14.8896 -51.8412 -45.399 -5.0697 -45.399 17.7544 GPRESSAVG: 49307500 -15.072 -16.6903 -5.91434 -16.5086 -52.2064 -46.8202 -4.79398 -45.5217 16.4619 TIMING: 49307500 CPU: 57911.5, 0.00837529/step Wall: 57911.5, 0.00837529/step, 1.61108 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49307500 1891.2973 10373.7200 6832.8836 101.0664 -67804.7158 -649.4637 0.0000 0.0000 21994.2767 -27260.9356 310.8602 -49255.2122 -27090.6065 312.1938 -234.6003 -211.8602 311792.5284 -16.3008 -16.9388 PRESSURE: 49308000 -241.572 145.092 359.884 145.092 -132.043 344.871 359.884 344.871 -387.692 GPRESSURE: 49308000 -246.052 -69.3424 464.683 52.5658 -135.025 346.123 188.782 374.795 -301.331 PRESSAVG: 49308000 -7.70562 -49.575 -13.1869 -49.575 17.4747 44.4589 -13.1869 44.4589 9.64603 GPRESSAVG: 49308000 -6.9286 -49.2194 -12.3071 -50.0449 17.4568 42.5537 -13.6731 46.5026 11.038 TIMING: 49308000 CPU: 57915.7, 0.00836732/step Wall: 57915.7, 0.00836732/step, 1.60839 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49308000 1903.9549 10445.4146 6856.1618 87.8670 -67572.4620 -493.6431 0.0000 0.0000 21866.5269 -26906.1799 309.0547 -48772.7068 -26731.7255 312.0041 -253.7690 -227.4692 312745.3669 6.4717 7.1887 PRESSURE: 49308500 98.4844 -89.5213 91.0475 -89.5213 -188.793 -248.107 91.0475 -248.107 -275.106 GPRESSURE: 49308500 -59.074 -155.397 128.712 -230.774 -22.9229 -294.001 32.0595 -296.125 -251.882 PRESSAVG: 49308500 -52.1621 -17.9753 -65.9362 -17.9753 31.4299 44.7745 -65.9362 44.7745 2.83488 GPRESSAVG: 49308500 -50.0644 -19.1348 -65.5552 -20.2705 30.7065 45.7199 -62.8691 44.8064 1.50672 TIMING: 49308500 CPU: 57919.9, 0.00842621/step Wall: 57919.9, 0.00842621/step, 1.61853 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49308500 1908.4088 10420.0287 6811.8198 80.1359 -68059.4757 -501.8085 0.0000 0.0000 22000.9663 -27339.9247 310.9548 -49340.8911 -27169.5687 311.4369 -121.8047 -111.2931 310332.8179 -5.9657 -5.9504 LDB: ============= START OF LOAD BALANCING ============== 57923.5 LDB: ============== END OF LOAD BALANCING =============== 57923.5 LDB: =============== DONE WITH MIGRATION ================ 57923.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57923.9 LDB: Largest compute 3033 load 0.040878 is 13.6% of average load 0.299989 LDB: Average compute 0.010269 is 3.4% of average load 0.299989 LDB: TIME 57923.9 LOAD: AVG 0.299989 MAX 0.324279 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 57923.9 LOAD: AVG 0.299989 MAX 0.324279 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 57923.9 LOAD: AVG 0.299989 MAX 0.316271 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 57923.9 LDB: =============== DONE WITH MIGRATION ================ 57923.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49309000 641.47 -14.7805 133.598 -14.7805 -226.218 -96.5977 133.598 -96.5977 -176.533 GPRESSURE: 49309000 581.037 -82.5974 1.95629 -66.2792 -187.604 -78.887 272.842 -64.0114 -190.555 PRESSAVG: 49309000 1.66428 24.7507 -0.170859 24.7507 -32.0782 -16.0872 -0.170859 -16.0872 -5.05779 GPRESSAVG: 49309000 0.15135 28.0636 -0.259766 22.0308 -31.4445 -16.9281 -1.88134 -14.8271 -4.5521 TIMING: 49309000 CPU: 57924.1, 0.00842528/step Wall: 57924.1, 0.00842528/step, 1.61719 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49309000 1856.0957 10336.4651 6838.9025 85.0400 -67871.8822 -550.6193 0.0000 0.0000 21866.1445 -27439.8537 309.0493 -49305.9982 -27272.1881 309.5979 79.5733 67.6261 312196.5009 -11.8239 -11.9484 PRESSURE: 49309500 -319.704 97.2495 -208.981 97.2495 -7.81582 14.8935 -208.981 14.8935 -94.0466 GPRESSURE: 49309500 -170.219 49.124 -392.977 18.5665 -45.1085 110.515 -269.733 106.193 -150.894 PRESSAVG: 49309500 -8.5588 -21.9857 -25.1949 -21.9857 -11.037 0.565841 -25.1949 0.565841 19.9566 GPRESSAVG: 49309500 -10.8441 -22.9777 -23.9077 -22.2971 -10.9937 0.904056 -27.5115 1.48132 20.5422 TIMING: 49309500 CPU: 57928.3, 0.00835108/step Wall: 57928.3, 0.00835108/step, 1.60178 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49309500 1893.9968 10380.5012 6904.9235 91.7160 -68192.8101 -438.9880 0.0000 0.0000 22013.3829 -27347.2775 311.1303 -49360.6604 -27180.7306 309.6700 -140.5220 -122.0737 311856.3656 0.1202 -0.4318 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 -675.375 163.901 441.774 163.901 -68.0314 445.214 441.774 445.214 89.8078 GPRESSURE: 49310000 -552.483 186.578 509.579 199.927 -164.122 249.661 314.858 499.709 119.043 PRESSAVG: 49310000 3.31833 -16.2286 12.7914 -16.2286 3.68396 -9.10889 12.7914 -9.10889 13.4227 GPRESSAVG: 49310000 4.66964 -18.6614 14.4496 -15.1289 3.90273 -9.42047 11.5637 -9.44059 13.7708 TIMING: 49310000 CPU: 57932.5, 0.00846008/step Wall: 57932.5, 0.00846008/step, 1.62151 hours remaining, 3882.019531 MB of memory 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 1900.5977 10368.6809 6869.0733 84.7614 -68151.0583 -516.4740 0.0000 0.0000 22126.3636 -27318.0555 312.7271 -49444.4191 -27139.9758 310.2217 -217.8663 -199.1872 311228.7190 6.8083 7.4477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49310000 LDB: ============= START OF LOAD BALANCING ============== 57937 LDB: ============== END OF LOAD BALANCING =============== 57937 LDB: =============== DONE WITH MIGRATION ================ 57937 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57937.3 LDB: Largest compute 2961 load 0.040705 is 13.6% of average load 0.298869 LDB: Average compute 0.010228 is 3.4% of average load 0.298869 LDB: TIME 57937.3 LOAD: AVG 0.298869 MAX 0.323557 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 57937.3 LOAD: AVG 0.298869 MAX 0.323557 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 57937.3 LOAD: AVG 0.298869 MAX 0.314874 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 57937.3 LDB: =============== DONE WITH MIGRATION ================ 57937.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49310500 685.067 390.756 -43.7087 390.756 257.342 -423.028 -43.7087 -423.028 311.815 GPRESSURE: 49310500 722.833 474.212 -93.9462 553.979 275.532 -225.967 -62.6078 -208.709 292.771 PRESSAVG: 49310500 38.2373 -32.6581 10.0419 -32.6581 -19.2053 18.6181 10.0419 18.6181 8.57886 GPRESSAVG: 49310500 37.2814 -32.0586 8.614 -31.0345 -19.0336 18.1034 12.0292 19.7431 8.78956 TIMING: 49310500 CPU: 57936.7, 0.00839997/step Wall: 57936.7, 0.00839997/step, 1.60883 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49310500 1836.8153 10305.4114 6895.2980 79.9162 -68019.7480 -383.4293 0.0000 0.0000 21937.5473 -27348.1891 310.0584 -49285.7364 -27170.0741 310.2305 418.0748 430.3786 310254.8720 9.2036 9.0124 PRESSURE: 49311000 -591.644 -55.3416 14.7405 -55.3416 -278.68 -25.9805 14.7405 -25.9805 283.585 GPRESSURE: 49311000 -595.115 -126.428 -90.7446 -62.1848 -189.082 -54.8711 -121.255 85.0677 212.366 PRESSAVG: 49311000 6.51524 -45.0192 23.3014 -45.0192 49.6979 -37.8917 23.3014 -37.8917 -12.7653 GPRESSAVG: 49311000 5.76315 -45.3653 22.981 -44.7059 50.278 -36.509 23.6602 -39.0588 -11.8044 TIMING: 49311000 CPU: 57940.9, 0.00847414/step Wall: 57940.9, 0.00847414/step, 1.62186 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49311000 1893.7464 10441.2643 6858.5368 84.5252 -67895.5850 -400.3005 0.0000 0.0000 21805.3006 -27212.5122 308.1893 -49017.8128 -27044.5780 310.1769 -195.5798 -190.6103 311187.5763 14.4826 14.7456 PRESSURE: 49311500 -439.273 -8.06296 33.6477 -8.06296 -220.842 260.492 33.6477 260.492 -734.323 GPRESSURE: 49311500 -350.481 -90.0689 -82.1238 -97.8283 -166.076 360.524 76.6408 300.062 -845.607 PRESSAVG: 49311500 -5.0213 4.31045 20.5127 4.31045 53.4746 26.732 20.5127 26.732 27.9756 GPRESSAVG: 49311500 -5.82602 4.60008 21.7929 3.54635 52.2318 26.3025 19.1558 27.6834 28.0992 TIMING: 49311500 CPU: 57945.2, 0.00860265/step Wall: 57945.2, 0.00860265/step, 1.64526 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49311500 1896.8223 10319.1411 6853.7743 78.7961 -67907.7942 -661.4761 0.0000 0.0000 22045.9802 -27374.7563 311.5910 -49420.7366 -27202.9600 310.9026 -464.8124 -454.0546 310153.3503 25.4763 24.8350 LDB: ============= START OF LOAD BALANCING ============== 57950.6 LDB: ============== END OF LOAD BALANCING =============== 57950.6 LDB: =============== DONE WITH MIGRATION ================ 57950.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57950.9 LDB: Largest compute 1392 load 0.040871 is 13.6% of average load 0.300763 LDB: Average compute 0.010288 is 3.4% of average load 0.300763 LDB: TIME 57950.9 LOAD: AVG 0.300763 MAX 0.330275 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 57951 LOAD: AVG 0.300763 MAX 0.330275 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 57951 LOAD: AVG 0.300763 MAX 0.317105 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 57951 LDB: =============== DONE WITH MIGRATION ================ 57951 Info: useSync: 1 useProxySync: 0 PRESSURE: 49312000 210.221 -66.465 62.4636 -66.465 -442.759 13.2597 62.4636 13.2597 663.207 GPRESSURE: 49312000 132.746 -177.287 38.2705 -10.5695 -177.909 -22.1843 244.986 -101.984 554.292 PRESSAVG: 49312000 -51.5201 6.40566 27.5892 6.40566 7.92759 42.929 27.5892 42.929 -21.8865 GPRESSAVG: 49312000 -49.9846 5.32099 29.3457 9.60074 7.88932 41.8181 29.4559 42.0723 -22.7759 TIMING: 49312000 CPU: 57949.5, 0.00852397/step Wall: 57949.5, 0.00852397/step, 1.62902 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49312000 1841.3001 10412.7768 6824.5706 77.3135 -68062.3121 -752.2932 0.0000 0.0000 21926.3690 -27732.2752 309.9005 -49658.6442 -27571.0824 310.1438 143.5562 169.7097 309184.6300 -21.8263 -21.6237 PRESSURE: 49312500 273.438 -121.134 105.401 -121.134 -198.826 -248.926 105.401 -248.926 -101.74 GPRESSURE: 49312500 114.714 -20.4564 139.739 -111.603 -77.1885 -319.277 83.612 -420.559 -32.1445 PRESSAVG: 49312500 28.751 1.45445 6.24562 1.45445 -5.34615 4.33939 6.24562 4.33939 -5.15175 GPRESSAVG: 49312500 27.8518 1.53723 3.87735 0.54064 -5.11385 4.74814 6.68069 4.47612 -5.51643 TIMING: 49312500 CPU: 57953.7, 0.00841264/step Wall: 57953.7, 0.00841264/step, 1.60658 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49312500 1853.6614 10361.8472 6815.8661 70.4288 -67985.2125 -560.1249 0.0000 0.0000 21914.5226 -27529.0114 309.7330 -49443.5339 -27352.6502 309.2012 -9.0425 1.7936 310894.2843 6.0844 5.7405 PRESSURE: 49313000 -110.337 -25.9609 -112.373 -25.9609 -7.49755 17.638 -112.373 17.638 294.814 GPRESSURE: 49313000 -49.0126 11.7664 -224.134 -56.3958 -79.8744 260.359 -182.169 -223.723 274.404 PRESSAVG: 49313000 26.6316 40.9322 -24.344 40.9322 -29.6455 42.3052 -24.344 42.3052 8.22715 GPRESSAVG: 49313000 27.3291 40.5364 -22.1141 42.1901 -30.9382 43.257 -25.8957 42.6924 6.16974 TIMING: 49313000 CPU: 57957.9, 0.00835033/step Wall: 57957.9, 0.00835033/step, 1.59352 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49313000 1862.2989 10403.0731 6844.5414 85.8318 -67948.8104 -627.0120 0.0000 0.0000 22075.2514 -27304.8258 312.0047 -49380.0772 -27123.3546 310.1379 58.9930 48.5056 310290.7625 1.7378 0.8536 PRESSURE: 49313500 68.7313 287.04 188.752 287.04 -379.134 73.5359 188.752 73.5359 382.154 GPRESSURE: 49313500 -51.1359 57.7954 29.9148 307.465 -167.601 121.441 510.821 -127.885 376.144 PRESSAVG: 49313500 81.1945 13.6765 39.5536 13.6765 -89.1145 35.5567 39.5536 35.5567 2.30491 GPRESSAVG: 49313500 78.4314 11.4349 39.6582 14.3685 -89.0231 35.734 39.0817 36.5357 2.26395 TIMING: 49313500 CPU: 57962.1, 0.00838224/step Wall: 57962.1, 0.00838224/step, 1.59845 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49313500 1907.2880 10290.3031 6854.6367 80.9138 -67675.6730 -623.5537 0.0000 0.0000 21948.9232 -27217.1619 310.2192 -49166.0851 -27038.7758 310.5684 23.9171 52.4691 311875.9954 -1.8717 -2.7759 LDB: ============= START OF LOAD BALANCING ============== 57964 LDB: ============== END OF LOAD BALANCING =============== 57964 LDB: =============== DONE WITH MIGRATION ================ 57964 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57964.4 LDB: Largest compute 145 load 0.038983 is 13.0% of average load 0.299546 LDB: Average compute 0.010225 is 3.4% of average load 0.299546 LDB: TIME 57964.4 LOAD: AVG 0.299546 MAX 0.31847 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 57964.4 LOAD: AVG 0.299546 MAX 0.31847 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 57964.4 LOAD: AVG 0.299546 MAX 0.315841 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 57964.4 LDB: =============== DONE WITH MIGRATION ================ 57964.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49314000 -352.255 325.788 190.979 325.788 392.627 14.9375 190.979 14.9375 -140.602 GPRESSURE: 49314000 -397.66 172.129 154.199 240.842 350.058 -40.026 -119.525 -152.306 -65.9031 PRESSAVG: 49314000 -15.5933 10.9438 36.5141 10.9438 -56.3859 54.5262 36.5141 54.5262 -3.67176 GPRESSAVG: 49314000 -15.7553 10.7776 35.8442 9.99926 -57.0266 53.3666 35.1078 55.6864 -3.69267 TIMING: 49314000 CPU: 57966.3, 0.00841166/step Wall: 57966.3, 0.00841166/step, 1.60289 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49314000 1820.7065 10274.7804 6830.5549 69.6958 -68046.2245 -440.4952 0.0000 0.0000 21809.2274 -27681.7546 308.2448 -49490.9821 -27504.9575 309.6203 -33.4100 -37.8350 311148.5195 -25.2170 -25.4915 PRESSURE: 49314500 -445.472 452.603 -257.485 452.603 -521.514 -435.863 -257.485 -435.863 -471.083 GPRESSURE: 49314500 -296.749 74.6993 -445.035 468.823 -527.898 -322.629 -238.008 -468.044 -532.813 PRESSAVG: 49314500 12.8253 36.8236 13.2924 36.8236 -33.8764 7.88454 13.2924 7.88454 -22.8976 GPRESSAVG: 49314500 12.3848 39.3124 14.9301 36.0849 -31.9211 7.52863 11.2972 8.73344 -24.3831 TIMING: 49314500 CPU: 57970.5, 0.00839954/step Wall: 57970.5, 0.00839955/step, 1.59941 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49314500 1900.7776 10414.1747 6822.1650 77.1532 -68030.6610 -518.0194 0.0000 0.0000 21958.0455 -27376.3645 310.3482 -49334.4100 -27206.2960 310.0123 -479.3563 -452.4864 311206.4643 -14.6495 -14.6398 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 -22.593 136.047 188.706 136.047 -161.836 -263.265 188.706 -263.265 199.087 GPRESSURE: 49315000 -118.471 132.444 97.7765 58.8284 -52.0845 -396.215 195.025 -117.411 337.153 PRESSAVG: 49315000 69.2114 -15.6314 0.011876 -15.6314 -52.3318 -37.2492 0.011876 -37.2492 7.0547 GPRESSAVG: 49315000 67.4058 -15.636 2.01483 -15.9351 -50.0704 -36.6223 -0.674998 -37.1193 7.40553 TIMING: 49315000 CPU: 57974.7, 0.00851492/step Wall: 57974.7, 0.00851492/step, 1.6202 hours remaining, 3882.019531 MB of memory 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 1875.9905 10363.7285 6885.4898 87.4135 -67851.0034 -604.3393 0.0000 0.0000 21814.6259 -27428.0945 308.3211 -49242.7204 -27257.7453 309.7064 4.8860 55.5324 310520.8768 7.9781 8.2470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49315000 LDB: ============= START OF LOAD BALANCING ============== 57977.5 LDB: ============== END OF LOAD BALANCING =============== 57977.5 LDB: =============== DONE WITH MIGRATION ================ 57977.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57977.9 LDB: Largest compute 1392 load 0.041295 is 13.8% of average load 0.298973 LDB: Average compute 0.010232 is 3.4% of average load 0.298973 LDB: TIME 57977.9 LOAD: AVG 0.298973 MAX 0.324103 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 57977.9 LOAD: AVG 0.298973 MAX 0.324103 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 57977.9 LOAD: AVG 0.298973 MAX 0.315355 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 57977.9 LDB: =============== DONE WITH MIGRATION ================ 57977.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49315500 442.656 -311.399 20.197 -311.399 342.968 -84.6851 20.197 -84.6851 143.99 GPRESSURE: 49315500 586.841 -151.689 -116.231 -367.35 375.205 -84.3369 33.8596 -268.435 -24.8804 PRESSAVG: 49315500 39.1511 -7.94336 -32.911 -7.94336 0.973038 -28.7284 -32.911 -28.7284 2.90037 GPRESSAVG: 49315500 39.2451 -8.1658 -35.4067 -6.55106 -0.53594 -28.4596 -28.9445 -28.5775 3.62385 TIMING: 49315500 CPU: 57978.9, 0.00839442/step Wall: 57978.9, 0.00839442/step, 1.59611 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49315500 1908.1507 10369.4553 6863.0920 82.3094 -67778.0652 -534.2124 0.0000 0.0000 21809.2888 -27279.9813 308.2457 -49089.2701 -27110.8395 309.7966 309.8716 312.3887 310038.6206 14.3415 14.1110 PRESSURE: 49316000 84.5412 110.12 34.2009 110.12 -56.3486 -30.2712 34.2009 -30.2712 526.007 GPRESSURE: 49316000 143.229 173.915 -101.034 -35.9635 -28.2755 124.083 -112.479 250.847 446.787 PRESSAVG: 49316000 47.0921 15.9473 -36.4752 15.9473 -34.1656 -37.4941 -36.4752 -37.4941 5.76277 GPRESSAVG: 49316000 47.6004 14.9614 -37.2588 15.2929 -33.8207 -38.5395 -37.4791 -35.2051 4.77684 TIMING: 49316000 CPU: 57983.1, 0.00841998/step Wall: 57983.1, 0.00841998/step, 1.5998 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49316000 1904.8030 10446.3667 6848.8059 95.8808 -68007.6974 -342.3533 0.0000 0.0000 21873.7841 -27180.4102 309.1572 -49054.1943 -27014.0118 310.1895 184.7333 187.2468 310849.1467 6.2298 6.1855 PRESSURE: 49316500 -501.035 100.57 -0.362667 100.57 -654.362 -155.615 -0.362667 -155.615 -63.0137 GPRESSURE: 49316500 -536.475 62.4416 73.3402 255.418 -591.995 -38.5858 50.599 -147.237 9.11331 PRESSAVG: 49316500 24.2449 -10.1931 -24.4042 -10.1931 -39.7528 -12.3918 -24.4042 -12.3918 1.42731 GPRESSAVG: 49316500 25.5079 -10.088 -23.6231 -10.6846 -41.492 -13.7192 -24.0619 -12.3735 1.40197 TIMING: 49316500 CPU: 57987.3, 0.00838683/step Wall: 57987.3, 0.00838683/step, 1.59233 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49316500 1853.8719 10311.5848 6881.1982 82.9876 -67872.0436 -617.6552 0.0000 0.0000 22037.1359 -27322.9205 311.4660 -49360.0564 -27152.3780 310.1498 -406.1368 -373.1188 310992.4587 -4.6935 -4.8607 LDB: ============= START OF LOAD BALANCING ============== 57991 LDB: ============== END OF LOAD BALANCING =============== 57991 LDB: =============== DONE WITH MIGRATION ================ 57991 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57991.3 LDB: Largest compute 1392 load 0.041934 is 14.0% of average load 0.299213 LDB: Average compute 0.010277 is 3.4% of average load 0.299213 LDB: TIME 57991.3 LOAD: AVG 0.299213 MAX 0.325608 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 57991.4 LOAD: AVG 0.299213 MAX 0.325608 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 57991.4 LOAD: AVG 0.299213 MAX 0.315509 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 57991.4 LDB: =============== DONE WITH MIGRATION ================ 57991.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49317000 -15.8653 -207.033 -97.9421 -207.033 -736.928 -219.262 -97.9421 -219.262 -84.8705 GPRESSURE: 49317000 -62.3839 -179.61 -80.1492 -27.3525 -533.923 -122.934 -37.8354 -77.2291 -123.802 PRESSAVG: 49317000 14.0959 -44.149 13.6105 -44.149 -21.1485 2.36642 13.6105 2.36642 2.85884 GPRESSAVG: 49317000 13.328 -46.0634 13.9977 -42.8537 -20.4681 1.34179 14.2283 0.217124 2.79223 TIMING: 49317000 CPU: 57991.6, 0.00850035/step Wall: 57991.6, 0.00850035/step, 1.6127 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49317000 1857.7533 10281.1006 6871.0197 101.1466 -68005.6186 -563.7483 0.0000 0.0000 21931.9541 -27526.3928 309.9794 -49458.3468 -27343.6235 309.8376 -279.2213 -240.0364 310675.4527 -1.3979 -1.4493 PRESSURE: 49317500 918.315 25.0731 73.5981 25.0731 333.614 164.861 73.5981 164.861 832.086 GPRESSURE: 49317500 989.042 23.2336 148.147 40.8475 294.251 301.425 -22.4184 -63.8193 872.221 PRESSAVG: 49317500 63.4518 -17.1117 8.94372 -17.1117 -44.7205 15.1953 8.94372 15.1953 6.26111 GPRESSAVG: 49317500 63.7021 -15.5232 9.9274 -17.1968 -45.0355 17.6552 6.18365 15.0696 7.25243 TIMING: 49317500 CPU: 57995.8, 0.0084215/step Wall: 57995.8, 0.0084215/step, 1.59658 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49317500 1915.6890 10365.0386 6859.9753 90.7980 -68104.3444 -420.2588 0.0000 0.0000 21775.7955 -27517.3068 307.7723 -49293.1023 -27357.4120 309.0909 694.6716 718.5048 309980.8678 8.3308 8.6397 PRESSURE: 49318000 -343.021 -259.116 124.177 -259.116 358.132 45.9722 124.177 45.9722 -182.45 GPRESSURE: 49318000 -208.236 -206.793 95.1654 -174.761 275.629 35.9665 161.943 76.4698 -115.772 PRESSAVG: 49318000 16.7557 -39.1983 22.9085 -39.1983 -10.4857 -5.87753 22.9085 -5.87753 0.367671 GPRESSAVG: 49318000 15.4439 -39.4216 23.3165 -40.0324 -9.51681 -7.53769 24.6847 -6.31361 -0.435967 TIMING: 49318000 CPU: 58000, 0.00844258/step Wall: 58000, 0.00844258/step, 1.5994 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49318000 1918.1546 10372.1192 6879.0360 79.6994 -67762.1310 -752.0960 0.0000 0.0000 22028.1006 -27237.1174 311.3383 -49265.2180 -27061.1160 309.4636 -55.7795 -16.1264 310380.8826 2.2126 1.8304 LDB: ============= START OF LOAD BALANCING ============== 58004.5 LDB: ============== END OF LOAD BALANCING =============== 58004.5 LDB: =============== DONE WITH MIGRATION ================ 58004.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58004.8 LDB: Largest compute 3033 load 0.040718 is 13.6% of average load 0.300018 LDB: Average compute 0.010259 is 3.4% of average load 0.300018 LDB: TIME 58004.8 LOAD: AVG 0.300018 MAX 0.326869 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58004.9 LOAD: AVG 0.300018 MAX 0.326869 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58004.9 LOAD: AVG 0.300018 MAX 0.316478 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58004.9 LDB: =============== DONE WITH MIGRATION ================ 58004.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49318500 205.334 187.252 -70.3885 187.252 -399.308 -47.5171 -70.3885 -47.5171 -229.328 GPRESSURE: 49318500 31.2829 29.143 -192.957 93.6846 -144.893 -174.312 -113.01 66.0287 -269.562 PRESSAVG: 49318500 34.5132 103.505 26.5539 103.505 36.6114 -48.7878 26.5539 -48.7878 24.5042 GPRESSAVG: 49318500 33.5267 105.48 25.2853 104.458 37.7664 -49.7798 26.7604 -45.3519 24.0531 TIMING: 49318500 CPU: 58004.2, 0.00840005/step Wall: 58004.2, 0.00840005/step, 1.59018 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49318500 1918.5827 10477.0861 6882.8534 101.9371 -67755.7029 -634.1615 0.0000 0.0000 22151.4653 -26857.9398 313.0819 -49009.4052 -26677.6921 311.7201 -141.1005 -127.7240 312073.6838 31.8763 31.7821 PRESSURE: 49319000 234.795 -126.732 215.406 -126.732 682.971 -117.557 215.406 -117.557 233.176 GPRESSURE: 49319000 180.896 -6.46698 235.625 -31.0365 744.701 -348.341 165.568 13.9065 287.171 PRESSAVG: 49319000 72.8791 -30.9757 -11.2507 -30.9757 11.1258 18.7014 -11.2507 18.7014 12.0415 GPRESSAVG: 49319000 72.5611 -32.7764 -9.76999 -32.5541 9.79938 20.6946 -13.2218 16.9808 13.2991 TIMING: 49319000 CPU: 58008.4, 0.00839269/step Wall: 58008.4, 0.00839269/step, 1.58762 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49319000 1881.9843 10347.7029 6891.1994 89.4610 -67780.4420 -688.0265 0.0000 0.0000 22144.7382 -27113.3828 312.9868 -49258.1210 -26943.5279 312.2523 383.6474 404.2559 310673.7782 32.0155 31.8865 PRESSURE: 49319500 -368.047 1.3203 32.6327 1.3203 161.968 17.7624 32.6327 17.7625 99.2371 GPRESSURE: 49319500 -461.908 -53.6543 34.9534 76.9609 229.543 -144.774 -35.689 -37.4894 145.857 PRESSAVG: 49319500 57.2055 63.7235 -12.0479 63.7235 -104.056 1.31445 -12.0479 1.31445 -10.4434 GPRESSAVG: 49319500 58.54 64.2026 -12.044 65.4232 -106.423 -0.603427 -11.8705 3.0023 -10.5059 TIMING: 49319500 CPU: 58012.6, 0.0083572/step Wall: 58012.6, 0.0083572/step, 1.57974 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49319500 1893.1901 10458.7290 6792.0890 86.7961 -68050.5463 -497.1440 0.0000 0.0000 21963.0317 -27353.8543 310.4186 -49316.8860 -27184.0304 311.0281 -35.6141 -28.8358 310601.9102 -19.0979 -19.4629 LDB: ============= START OF LOAD BALANCING ============== 58017.9 LDB: ============== END OF LOAD BALANCING =============== 58017.9 LDB: =============== DONE WITH MIGRATION ================ 58017.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58018.2 LDB: Largest compute 1392 load 0.041282 is 13.7% of average load 0.300232 LDB: Average compute 0.010289 is 3.4% of average load 0.300232 LDB: TIME 58018.2 LOAD: AVG 0.300232 MAX 0.323274 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58018.3 LOAD: AVG 0.300232 MAX 0.323274 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58018.3 LOAD: AVG 0.300232 MAX 0.316248 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58018.3 LDB: =============== DONE WITH MIGRATION ================ 58018.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49320000 -332.677 -287.909 294.18 -287.909 25.7704 -408.285 294.18 -408.285 -323.531 GPRESSURE: 49320000 -425.748 -317.384 94.0122 -412.102 91.0011 -417.348 210.197 -375.884 -243.366 PRESSAVG: 49320000 41.362 12.2654 -16.4284 12.2654 -6.6696 -46.5629 -16.4284 -46.5629 5.59871 GPRESSAVG: 49320000 41.4986 12.1146 -17.3781 12.017 -5.61553 -47.5987 -13.0998 -46.5918 4.49411 TIMING: 49320000 CPU: 58016.8, 0.00841132/step Wall: 58016.8, 0.00841132/step, 1.58881 hours remaining, 3882.019531 MB of memory 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 1860.0394 10315.9067 6893.3187 87.8918 -67806.5864 -656.3909 0.0000 0.0000 21981.3879 -27324.4328 310.6781 -49305.8207 -27145.4901 309.7948 -210.1459 -192.7045 311612.4069 13.4304 13.4591 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49320000 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: 49320500 610.687 -105.908 -61.2846 -105.908 -38.7079 -26.8261 -61.2846 -26.8261 -462.768 GPRESSURE: 49320500 588.146 -145.585 19.174 -227.631 198.171 -7.9724 34.6891 -193.957 -647.877 PRESSAVG: 49320500 100.176 -17.182 -76.9607 -17.182 -136.997 3.33835 -76.9607 3.33835 -23.8306 GPRESSAVG: 49320500 100.124 -16.117 -73.114 -19.2346 -135.617 4.07949 -75.0892 0.00201109 -23.6956 TIMING: 49320500 CPU: 58021, 0.00835068/step Wall: 58021, 0.00835068/step, 1.57619 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49320500 1938.2507 10443.7098 6894.2844 80.9517 -68328.4784 -360.6902 0.0000 0.0000 21827.3446 -27504.6275 308.5009 -49331.9720 -27333.2426 309.5388 36.4038 46.1467 310212.1298 -20.2171 -19.7295 PRESSURE: 49321000 -91.5024 -356.848 -238.692 -356.848 127.835 -31.4713 -238.692 -31.4713 435.582 GPRESSURE: 49321000 107.749 -295.982 -186.469 -313.553 -7.2754 -94.8626 -39.428 -27.867 333.553 PRESSAVG: 49321000 100.069 -5.81724 8.62218 -5.81724 -123.417 13.1693 8.62218 13.1693 27.6139 GPRESSAVG: 49321000 101.217 -6.02763 7.0698 -6.37802 -124.335 15.6418 6.49968 14.4512 27.6325 TIMING: 49321000 CPU: 58025.2, 0.0083934/step Wall: 58025.2, 0.0083934/step, 1.58309 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49321000 1877.1026 10249.1850 6863.7091 86.9675 -67895.8676 -620.5042 0.0000 0.0000 21778.6337 -27660.7740 307.8124 -49439.4077 -27489.5864 308.8177 157.3047 144.6756 310168.7537 1.4219 1.5049 PRESSURE: 49321500 -169.567 -62.2524 444.572 -62.2524 145.519 -3.08298 444.572 -3.08298 293.103 GPRESSURE: 49321500 -94.9995 -88.6987 500.382 40.8561 42.3677 -115.998 187.516 -85.4146 396.743 PRESSAVG: 49321500 32.7893 -18.2767 -9.49702 -18.2767 -66.8876 3.90585 -9.49702 3.90585 -10.0223 GPRESSAVG: 49321500 32.8777 -18.4285 -7.70531 -16.8227 -66.1989 2.50852 -6.89431 4.0886 -9.7424 TIMING: 49321500 CPU: 58029.4, 0.00842203/step Wall: 58029.4, 0.00842203/step, 1.58732 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49321500 1827.1967 10531.9546 6801.6945 92.1524 -68412.4763 -312.1041 0.0000 0.0000 21920.2104 -27551.3717 309.8134 -49471.5822 -27385.9928 309.2588 89.6849 114.7036 310061.9752 -14.7068 -14.3545 LDB: ============= START OF LOAD BALANCING ============== 58031.3 LDB: ============== END OF LOAD BALANCING =============== 58031.3 LDB: =============== DONE WITH MIGRATION ================ 58031.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58031.7 LDB: Largest compute 2961 load 0.043959 is 14.7% of average load 0.299189 LDB: Average compute 0.010242 is 3.4% of average load 0.299189 LDB: TIME 58031.7 LOAD: AVG 0.299189 MAX 0.325604 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58031.7 LOAD: AVG 0.299189 MAX 0.325604 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58031.7 LOAD: AVG 0.299189 MAX 0.31511 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58031.7 LDB: =============== DONE WITH MIGRATION ================ 58031.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49322000 311.676 -364.033 -231.919 -364.033 -70.7182 329.559 -231.919 329.559 85.5098 GPRESSURE: 49322000 294.159 -354.808 -238.13 -257.878 17.5523 218.34 -376.794 225.004 -22.3305 PRESSAVG: 49322000 58.492 -95.9611 -25.6219 -95.9611 -9.19366 -9.12945 -25.6219 -9.12945 -9.35333 GPRESSAVG: 49322000 58.3873 -94.5039 -28.1485 -97.509 -7.47069 -7.42868 -27.8188 -8.7978 -10.2551 TIMING: 49322000 CPU: 58033.6, 0.00844557/step Wall: 58033.6, 0.00844557/step, 1.59058 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49322000 1818.4281 10380.5596 6890.8924 74.5835 -68217.7831 -545.9454 0.0000 0.0000 21766.8937 -27832.3713 307.6465 -49599.2650 -27657.5530 308.1507 108.8224 96.4604 310685.6290 13.3150 13.5538 PRESSURE: 49322500 9.14965 151.145 -324.793 151.145 100.521 -212.564 -324.793 -212.564 -723.008 GPRESSURE: 49322500 8.89577 141.758 -9.77193 95.3714 195.899 -45.9174 -346.813 -344.94 -749.898 PRESSAVG: 49322500 26.6144 -4.27862 -3.36125 -4.27862 -75.2698 31.3024 -3.36125 31.3024 -34.4813 GPRESSAVG: 49322500 27.59 -3.08416 -4.37162 -4.84924 -73.1192 31.3776 -2.74993 31.6027 -34.5271 TIMING: 49322500 CPU: 58037.8, 0.00839174/step Wall: 58037.8, 0.00839174/step, 1.57928 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49322500 1867.2097 10535.6525 6832.2094 79.3033 -68082.5522 -602.6919 0.0000 0.0000 22069.0944 -27301.7748 311.9177 -49370.8692 -27129.7840 309.4335 -204.4457 -181.7011 311044.3570 -27.7122 -26.6854 PRESSURE: 49323000 -640.288 233.057 -41.6182 233.057 -478.762 107.249 -41.6182 107.249 96.8551 GPRESSURE: 49323000 -508.868 200.588 -28.9259 251.931 -451.965 193.938 -144.456 -139.315 -33.6609 PRESSAVG: 49323000 29.8223 -15.0805 -40.1382 -15.0805 -25.4916 80.3631 -40.1382 80.3631 -35.5466 GPRESSAVG: 49323000 29.5802 -13.3654 -40.4962 -16.435 -25.1289 80.5514 -39.6353 79.4168 -34.4758 TIMING: 49323000 CPU: 58042, 0.00836037/step Wall: 58042, 0.00836037/step, 1.57221 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49323000 1902.4622 10288.9507 6795.6197 85.7531 -67707.9078 -629.2515 0.0000 0.0000 22012.8556 -27251.5180 311.1228 -49264.3736 -27076.6587 310.8966 -340.7316 -331.4980 312985.2232 -10.4053 -10.0082 LDB: ============= START OF LOAD BALANCING ============== 58044.8 LDB: ============== END OF LOAD BALANCING =============== 58044.8 LDB: =============== DONE WITH MIGRATION ================ 58044.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58045.1 LDB: Largest compute 2961 load 0.042895 is 14.4% of average load 0.297624 LDB: Average compute 0.010196 is 3.4% of average load 0.297624 LDB: TIME 58045.1 LOAD: AVG 0.297624 MAX 0.324126 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58045.1 LOAD: AVG 0.297624 MAX 0.324126 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58045.1 LOAD: AVG 0.297624 MAX 0.312924 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58045.1 LDB: =============== DONE WITH MIGRATION ================ 58045.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49323500 -227.856 -14.3659 -147.944 -14.3659 378.571 78.3129 -147.944 78.3129 -287.238 GPRESSURE: 49323500 -197.783 -32.6514 -201.92 -260.359 283.551 5.20661 25.0564 208.544 -92.1317 PRESSAVG: 49323500 -8.92512 23.1248 21.5182 23.1248 38.9101 1.34688 21.5182 1.34688 20.1952 GPRESSAVG: 49323500 -8.65995 22.5225 23.2825 22.8902 40.2184 0.839256 23.2355 1.10257 21.1823 TIMING: 49323500 CPU: 58046.2, 0.00835011/step Wall: 58046.2, 0.00835011/step, 1.56913 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49323500 1901.1527 10307.8128 6860.9534 80.1433 -67844.6206 -446.1853 0.0000 0.0000 21689.1683 -27451.5755 306.5479 -49140.7438 -27282.6478 309.5612 -45.5076 -2.1211 311712.6872 16.7267 17.5802 PRESSURE: 49324000 6.73933 -393.896 -32.1246 -393.896 428.591 22.1014 -32.1246 22.1014 150.06 GPRESSURE: 49324000 134.416 -404.619 90.38 -343.429 278.21 94.8924 -139.359 -32.4039 150.467 PRESSAVG: 49324000 -39.2632 -28.5295 -48.5784 -28.5295 26.1905 43.5493 -48.5784 43.5493 11.478 GPRESSAVG: 49324000 -38.6549 -28.3466 -47.5637 -28.5507 24.9888 45.4699 -50.7208 43.7961 10.715 TIMING: 49324000 CPU: 58050.3, 0.00836095/step Wall: 58050.3, 0.00836095/step, 1.57 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49324000 1854.5821 10455.8879 6873.7484 84.1757 -67786.3852 -554.1006 0.0000 0.0000 21972.4283 -27099.6635 310.5514 -49072.0918 -26919.2705 309.9362 195.1303 187.6977 311695.6848 -0.5316 -0.9837 PRESSURE: 49324500 739.518 -32.2103 351.936 -32.2103 329.965 451.058 351.936 451.058 -230.508 GPRESSURE: 49324500 788.472 -56.6093 458.384 38.1589 296.423 519.498 253.457 243.044 -182.052 PRESSAVG: 49324500 -3.4242 -7.26891 -20.6884 -7.26891 6.92374 -7.39428 -20.6884 -7.39428 14.0361 GPRESSAVG: 49324500 -3.72829 -7.45325 -20.3306 -6.32283 6.6937 -7.55289 -18.3759 -5.56341 15.7103 TIMING: 49324500 CPU: 58054.5, 0.00839962/step Wall: 58054.5, 0.00839962/step, 1.57609 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49324500 1946.8837 10431.4931 6810.3356 83.3831 -67867.1745 -461.9384 0.0000 0.0000 22138.6031 -26918.4144 312.9001 -49057.0175 -26748.3081 311.4072 279.6583 300.9474 311829.6028 5.8452 6.2253 LDB: ============= START OF LOAD BALANCING ============== 58058.2 LDB: ============== END OF LOAD BALANCING =============== 58058.2 LDB: =============== DONE WITH MIGRATION ================ 58058.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58058.5 LDB: Largest compute 1392 load 0.041562 is 13.9% of average load 0.298278 LDB: Average compute 0.010199 is 3.4% of average load 0.298278 LDB: TIME 58058.5 LOAD: AVG 0.298278 MAX 0.325244 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58058.5 LOAD: AVG 0.298278 MAX 0.325244 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58058.5 LOAD: AVG 0.298278 MAX 0.314646 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58058.5 LDB: =============== DONE WITH MIGRATION ================ 58058.5 Info: useSync: 1 useProxySync: 0 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 -18.7346 -114.3 -34.9924 -114.3 33.1551 -96.643 -34.9924 -96.643 241.982 GPRESSURE: 49325000 -57.7657 -291.357 -122.514 -82.4432 3.45405 -146.36 -260.432 -199.237 331.522 PRESSAVG: 49325000 97.5495 -6.51523 -17.2726 -6.51523 -54.2334 33.7209 -17.2726 33.7209 11.5619 GPRESSAVG: 49325000 96.4371 -6.9642 -17.9094 -5.32298 -52.9129 34.3745 -18.3064 34.1874 12.0703 TIMING: 49325000 CPU: 58058.8, 0.00844252/step Wall: 58058.8, 0.00844252/step, 1.58297 hours remaining, 3882.019531 MB of memory 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 1886.9607 10570.6804 6832.7407 76.2342 -67688.3566 -540.2391 0.0000 0.0000 21876.7715 -26985.2082 309.1995 -48861.9797 -26820.8750 311.6142 85.4676 92.4035 313010.1821 18.2927 18.5315 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49325000 PRESSURE: 49325500 376.918 196.748 622.801 196.748 492.316 -211.364 622.801 -211.364 247.108 GPRESSURE: 49325500 384.444 381.021 613.203 -73.2792 597.939 -155.941 530.012 -154.346 235.992 PRESSAVG: 49325500 -45.7376 -0.0977145 -5.60499 -0.0977145 40.884 43.2424 -5.60499 43.2424 5.95311 GPRESSAVG: 49325500 -46.3994 0.0687098 -6.96699 -1.01065 41.1677 45.153 -4.46601 42.377 4.8175 TIMING: 49325500 CPU: 58063, 0.00843387/step Wall: 58063, 0.00843387/step, 1.58018 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49325500 1843.0636 10509.7851 6881.9353 81.0411 -67949.8617 -378.6770 0.0000 0.0000 22015.7940 -26996.9198 311.1644 -49012.7137 -26828.0068 311.7463 372.1140 406.1250 312221.4482 0.3665 -0.1381 PRESSURE: 49326000 -637.564 68.2713 -192.987 68.2713 -186.073 -56.861 -192.987 -56.861 105.945 GPRESSURE: 49326000 -487.89 122.741 -180.383 255.231 -261.031 47.2805 -152.308 -7.10852 -15.5217 PRESSAVG: 49326000 19.6623 14.135 -2.76843 14.135 -33.8535 -29.3181 -2.76843 -29.3181 -28.0624 GPRESSAVG: 49326000 18.2178 14.6849 -1.15029 14.8677 -33.1239 -29.6097 -1.26284 -27.7883 -26.2595 TIMING: 49326000 CPU: 58067.2, 0.00843436/step Wall: 58067.2, 0.00843436/step, 1.5791 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49326000 1918.2707 10328.6017 6824.9702 69.9420 -67786.4965 -559.6133 0.0000 0.0000 21962.6255 -27241.6996 310.4129 -49204.3251 -27069.9962 311.2969 -239.2309 -254.8143 312545.1644 -14.0845 -13.7219 LDB: ============= START OF LOAD BALANCING ============== 58071.7 LDB: ============== END OF LOAD BALANCING =============== 58071.7 LDB: =============== DONE WITH MIGRATION ================ 58071.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58072 LDB: Largest compute 3088 load 0.040966 is 13.7% of average load 0.298318 LDB: Average compute 0.010236 is 3.4% of average load 0.298318 LDB: TIME 58072 LOAD: AVG 0.298318 MAX 0.317106 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58072 LOAD: AVG 0.298318 MAX 0.317106 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58072 LOAD: AVG 0.298318 MAX 0.314626 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58072 LDB: =============== DONE WITH MIGRATION ================ 58072 Info: useSync: 1 useProxySync: 0 PRESSURE: 49326500 -560.58 -79.0553 -36.1441 -79.0553 -389.991 -133.422 -36.1441 -133.422 286.146 GPRESSURE: 49326500 -531.413 -162.741 -124.837 104.145 -346.136 -45.0025 105.399 -189.831 238.423 PRESSAVG: 49326500 -58.8866 5.93538 8.09855 5.93538 65.6172 28.0916 8.09855 28.0916 -8.66432 GPRESSAVG: 49326500 -58.7161 5.96873 6.04822 6.34316 67.0284 27.1946 8.68874 27.6106 -9.1654 TIMING: 49326500 CPU: 58071.4, 0.0083537/step Wall: 58071.4, 0.0083537/step, 1.56284 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49326500 1814.1639 10400.4296 6880.5458 91.5967 -67585.0731 -562.8603 0.0000 0.0000 21868.2912 -27092.9063 309.0796 -48961.1975 -26920.1329 310.2195 -221.4749 -213.0421 312308.6320 -0.6446 -0.2844 PRESSURE: 49327000 -154.453 -36.5218 129.421 -36.5218 -638.66 195.08 129.421 195.08 -305.866 GPRESSURE: 49327000 -274.294 -27.118 69.624 -1.01764 -587.383 247.109 247.725 214.655 -176.192 PRESSAVG: 49327000 -79.1249 14.1391 -2.66449 14.1391 57.605 8.0132 -2.66449 8.0132 -33.1666 GPRESSAVG: 49327000 -79.1191 16.4748 -3.66101 14.7776 56.5439 11.1743 -1.6493 9.30349 -32.257 TIMING: 49327000 CPU: 58075.6, 0.00837114/step Wall: 58075.6, 0.00837114/step, 1.56494 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49327000 1909.7165 10313.5060 6853.3564 79.8871 -67375.8544 -734.4223 0.0000 0.0000 21838.7311 -27115.0797 308.6618 -48953.8108 -26945.2158 310.8717 -366.3266 -345.9562 313110.4089 -18.2288 -18.2774 PRESSURE: 49327500 -264.072 -266.19 -260.118 -266.19 -158.935 0.546402 -260.118 0.546403 -116.511 GPRESSURE: 49327500 -199.337 42.8673 -271.02 -268.165 -159.046 163.163 -289.167 6.3932 -132.331 PRESSAVG: 49327500 9.1381 8.37688 -34.0344 8.37688 -6.58149 28.6291 -34.0344 28.6291 26.1587 GPRESSAVG: 49327500 9.24082 8.19206 -30.7563 8.69282 -6.13459 28.5112 -37.5934 30.6208 24.7697 TIMING: 49327500 CPU: 58079.7, 0.00835047/step Wall: 58079.7, 0.00835047/step, 1.55991 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49327500 1884.8364 10494.3154 6819.6733 71.6898 -67555.0431 -626.6282 0.0000 0.0000 22055.3052 -26855.8512 311.7228 -48911.1564 -26682.0628 310.8932 -179.8393 -163.5715 311905.4821 9.5718 9.2920 LDB: ============= START OF LOAD BALANCING ============== 58085.1 LDB: ============== END OF LOAD BALANCING =============== 58085.1 LDB: =============== DONE WITH MIGRATION ================ 58085.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58085.4 LDB: Largest compute 2961 load 0.041739 is 14.0% of average load 0.297928 LDB: Average compute 0.010175 is 3.4% of average load 0.297928 LDB: TIME 58085.4 LOAD: AVG 0.297928 MAX 0.318557 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58085.4 LOAD: AVG 0.297928 MAX 0.318557 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58085.4 LOAD: AVG 0.297928 MAX 0.31394 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58085.4 LDB: =============== DONE WITH MIGRATION ================ 58085.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49328000 -314.06 -52.1785 474.141 -52.1785 -268.179 -214.226 474.141 -214.226 -603.775 GPRESSURE: 49328000 -384.771 -17.3654 455.418 -63.7398 -147.811 -101.878 657.109 -86.8682 -532.637 PRESSAVG: 49328000 33.6741 3.77298 3.19962 3.77298 -0.902985 26.6695 3.19962 26.6695 9.99359 GPRESSAVG: 49328000 34.7023 3.92298 4.41015 8.59449 -0.838979 26.4022 2.66394 25.4176 9.36204 TIMING: 49328000 CPU: 58083.9, 0.00843278/step Wall: 58083.9, 0.00843278/step, 1.57412 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49328000 1888.1428 10415.9633 6819.6012 93.2400 -67966.7310 -461.5145 0.0000 0.0000 21917.0861 -27294.2122 309.7693 -49211.2982 -27119.2746 310.7900 -395.3379 -355.0732 312046.6362 14.2549 14.4085 PRESSURE: 49328500 273.664 -2.49295 -86.2995 -2.49295 -728.16 50.0809 -86.2995 50.0809 -13.7879 GPRESSURE: 49328500 121.125 1.80442 -148.84 -131.939 -611.061 208.01 -323.429 196.6 32.2613 PRESSAVG: 49328500 -12.6679 -3.9303 33.1896 -3.9303 33.0442 -19.9693 33.1896 -19.9693 -20.4792 GPRESSAVG: 49328500 -13.8529 -2.99796 34.8036 -4.06489 33.702 -20.3323 33.8168 -18.303 -19.103 TIMING: 49328500 CPU: 58088.1, 0.00834329/step Wall: 58088.1, 0.00834329/step, 1.55626 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49328500 1895.1522 10308.1895 6773.2339 79.5514 -67880.5714 -492.0695 0.0000 0.0000 21716.0865 -27600.4273 306.9284 -49316.5138 -27419.8351 308.7565 -156.0948 -152.5585 310829.7043 -0.0343 0.2487 PRESSURE: 49329000 -581.12 -492.045 -80.1458 -492.045 -330.613 -217.666 -80.1458 -217.666 389.708 GPRESSURE: 49329000 -460.555 -43.6386 -56.0582 -376.825 -337.113 -295.397 -151.28 -241.65 310.959 PRESSAVG: 49329000 -44.921 -36.8351 35.362 -36.8351 16.162 1.04249 35.362 1.04249 18.8806 GPRESSAVG: 49329000 -43.4466 -37.6031 35.1544 -36.9386 17.0261 2.39221 34.4723 0.180012 18.1533 TIMING: 49329000 CPU: 58092.3, 0.00836108/step Wall: 58092.3, 0.00836108/step, 1.55841 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49329000 1831.4508 10489.2912 6890.9141 81.2546 -67751.5768 -598.2421 0.0000 0.0000 21913.9641 -27142.9440 309.7251 -49056.9081 -26972.8810 309.8262 -174.0080 -162.2362 311168.8058 -3.2928 -2.7557 PRESSURE: 49329500 -221.686 -84.5379 -395.652 -84.5379 -686.64 33.7672 -395.652 33.7672 -676.398 GPRESSURE: 49329500 -7.87593 28.1654 -392.504 -224.385 -600.178 15.8655 -226.729 33.7622 -798.754 PRESSAVG: 49329500 -103.556 -6.14515 39.2117 -6.14515 51.0693 102.838 39.2117 102.838 -16.4592 GPRESSAVG: 49329500 -105.042 -6.79291 39.6382 -8.0534 51.8782 101.975 39.2223 104.272 -17.4324 TIMING: 49329500 CPU: 58096.5, 0.00837567/step Wall: 58096.5, 0.00837567/step, 1.55997 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49329500 1878.7512 10364.4129 6889.8860 80.8709 -67926.9359 -406.8141 0.0000 0.0000 21995.0173 -27124.8117 310.8707 -49119.8290 -26954.2605 310.1970 -528.2413 -468.9359 311856.8839 -22.9820 -23.5319 LDB: ============= START OF LOAD BALANCING ============== 58098.5 LDB: ============== END OF LOAD BALANCING =============== 58098.5 LDB: =============== DONE WITH MIGRATION ================ 58098.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58098.8 LDB: Largest compute 468 load 0.042308 is 14.2% of average load 0.298993 LDB: Average compute 0.010212 is 3.4% of average load 0.298993 LDB: TIME 58098.8 LOAD: AVG 0.298993 MAX 0.320118 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58098.8 LOAD: AVG 0.298993 MAX 0.320118 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58098.8 LOAD: AVG 0.298993 MAX 0.315352 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58098.8 LDB: =============== DONE WITH MIGRATION ================ 58098.8 Info: useSync: 1 useProxySync: 0 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 -245.408 -181.55 235.839 -181.55 128.548 -102.287 235.839 -102.287 409.743 GPRESSURE: 49330000 -144.526 -163.867 324.527 125.522 205.451 -84.1368 105.139 56.3612 341.553 PRESSAVG: 49330000 -37.0533 35.7959 -46.9966 35.7959 31.4398 -17.5342 -46.9966 -17.5342 0.336728 GPRESSAVG: 49330000 -36.9837 37.5507 -46.7529 38.7127 30.837 -17.0303 -45.9552 -16.3084 0.452772 TIMING: 49330000 CPU: 58100.7, 0.0084463/step Wall: 58100.7, 0.0084463/step, 1.57195 hours remaining, 3882.019531 MB of memory 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 1901.4344 10344.0929 6796.2192 81.1479 -67728.6865 -481.0184 0.0000 0.0000 21922.0974 -27164.7130 309.8401 -49086.8104 -26992.3663 311.3382 97.6278 134.1594 310504.8685 -1.7589 -1.8980 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49330000 PRESSURE: 49330500 -14.8743 -202.512 187.247 -202.512 -242.112 -256.221 187.247 -256.221 472.631 GPRESSURE: 49330500 -17.9204 -239.924 83.4791 -353.995 -42.5082 -139.347 82.6856 -261.883 331.071 PRESSAVG: 49330500 -2.50821 4.7073 -57.0324 4.7073 37.3733 24.6905 -57.0324 24.6905 5.102 GPRESSAVG: 49330500 -2.33122 2.94197 -58.0871 4.83866 36.3495 27.1144 -56.9727 22.6418 3.82019 TIMING: 49330500 CPU: 58104.9, 0.00839984/step Wall: 58104.9, 0.00839984/step, 1.56214 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49330500 1865.0472 10262.3574 6917.1049 86.3682 -67629.8491 -523.9270 0.0000 0.0000 22035.8641 -26987.0344 311.4480 -49022.8985 -26797.7958 310.5879 71.8815 90.2142 312989.3210 13.3224 12.6128 PRESSURE: 49331000 389.858 360.903 38.7581 360.903 742.941 291.13 38.7581 291.13 177.996 GPRESSURE: 49331000 546.216 249.416 98.9671 172.885 544.467 267.463 43.524 11.1781 242.14 PRESSAVG: 49331000 -28.6167 58.6365 31.614 58.6365 72.0489 -19.767 31.614 -19.767 -9.87845 GPRESSAVG: 49331000 -29.2219 57.576 32.839 57.0206 72.8107 -18.6933 30.9073 -16.5139 -8.40672 TIMING: 49331000 CPU: 58109.1, 0.00838426/step Wall: 58109.1, 0.00838426/step, 1.55807 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49331000 1828.8375 10324.3171 6828.6196 84.3489 -67604.5235 -439.9966 0.0000 0.0000 21864.3833 -27114.0137 309.0244 -48978.3970 -26951.5155 310.7258 436.9316 444.2744 311953.5198 11.1846 11.7274 LDB: ============= START OF LOAD BALANCING ============== 58111.9 LDB: ============== END OF LOAD BALANCING =============== 58111.9 LDB: =============== DONE WITH MIGRATION ================ 58111.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58112.2 LDB: Largest compute 1392 load 0.044336 is 14.8% of average load 0.299615 LDB: Average compute 0.010228 is 3.4% of average load 0.299615 LDB: TIME 58112.2 LOAD: AVG 0.299615 MAX 0.32233 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58112.2 LOAD: AVG 0.299615 MAX 0.32233 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58112.2 LOAD: AVG 0.299615 MAX 0.315845 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58112.2 LDB: =============== DONE WITH MIGRATION ================ 58112.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49331500 -132.192 -105.003 -385.84 -105.003 -1106.39 102.203 -385.84 102.203 -345.431 GPRESSURE: 49331500 -125.448 64.9109 -342.763 -102.258 -1113.02 82.0304 -349.551 146.294 -220.841 PRESSAVG: 49331500 58.821 99.5536 -12.5895 99.5536 -33.6978 -4.54981 -12.5895 -4.54981 14.0085 GPRESSAVG: 49331500 60.2566 100.723 -12.428 96.8555 -33.436 -5.74315 -13.3109 -2.63458 12.7122 TIMING: 49331500 CPU: 58113.3, 0.00847139/step Wall: 58113.3, 0.00847139/step, 1.57309 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49331500 1893.3389 10385.8234 6879.0292 78.2634 -67535.6793 -715.2633 0.0000 0.0000 21905.3741 -27109.1137 309.6037 -49014.4878 -26942.8138 309.7676 -528.0048 -486.4361 312253.6648 13.0439 13.1776 PRESSURE: 49332000 317.141 122.835 242.74 122.835 355.079 -491.706 242.74 -491.706 61.5025 GPRESSURE: 49332000 316.809 -10.2573 38.4892 -1.58306 560.862 -465.175 110.241 -526.774 13.6011 PRESSAVG: 49332000 -11.7134 8.49418 1.33895 8.49418 -8.5501 0.605202 1.33895 0.605202 -29.918 GPRESSAVG: 49332000 -12.3869 6.45793 1.73655 8.59807 -8.29067 2.00749 -1.28342 1.67647 -29.1369 TIMING: 49332000 CPU: 58117.5, 0.00842186/step Wall: 58117.5, 0.00842186/step, 1.56272 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49332000 1882.9887 10495.7013 6913.5587 73.5288 -67796.9284 -355.0027 0.0000 0.0000 21954.4716 -26831.6819 310.2976 -48786.1535 -26658.6214 311.5991 244.5742 297.0908 312590.8925 -16.7272 -16.6048 PRESSURE: 49332500 -105.968 -13.0582 168.259 -13.0582 -264.384 240.12 168.259 240.12 -113.561 GPRESSURE: 49332500 -69.7768 51.68 143.391 -122.457 -357.243 51.1911 246.501 396.19 -33.4398 PRESSAVG: 49332500 -38.3082 -23.9544 30.0599 -23.9544 -42.746 -42.4861 30.0599 -42.4861 12.4958 GPRESSAVG: 49332500 -35.9265 -24.5015 29.5153 -23.2722 -44.0833 -42.1027 31.0601 -41.127 13.9387 TIMING: 49332500 CPU: 58121.8, 0.00841499/step Wall: 58121.8, 0.00841499/step, 1.56028 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49332500 1949.2227 10364.5957 6878.4678 93.0228 -67807.1568 -570.8951 0.0000 0.0000 21996.1507 -27096.5922 310.8867 -49092.7430 -26927.5282 312.2993 -161.3044 -153.4866 312445.6317 -22.8528 -22.0237 LDB: ============= START OF LOAD BALANCING ============== 58125.4 LDB: ============== END OF LOAD BALANCING =============== 58125.4 LDB: =============== DONE WITH MIGRATION ================ 58125.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58125.7 LDB: Largest compute 1392 load 0.045071 is 15.1% of average load 0.298094 LDB: Average compute 0.010202 is 3.4% of average load 0.298094 LDB: TIME 58125.7 LOAD: AVG 0.298094 MAX 0.320957 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58125.8 LOAD: AVG 0.298094 MAX 0.320957 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58125.8 LOAD: AVG 0.298094 MAX 0.314306 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58125.8 LDB: =============== DONE WITH MIGRATION ================ 58125.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49333000 10.5855 23.7353 402.218 23.7353 400.871 -149.456 402.218 -149.456 177.991 GPRESSURE: 49333000 7.24537 -10.7816 368.679 -108.078 271.042 -225.146 288.397 42.1706 292.955 PRESSAVG: 49333000 24.8933 -58.1872 -20.7911 -58.1872 2.47829 18.8659 -20.7911 18.8659 28.2092 GPRESSAVG: 49333000 23.1439 -56.5954 -21.3675 -57.5635 2.12522 17.4846 -18.1574 18.6828 28.365 TIMING: 49333000 CPU: 58126, 0.00842437/step Wall: 58126, 0.00842437/step, 1.56085 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49333000 1867.4121 10263.0574 6878.1231 89.6945 -68042.0459 -272.4287 0.0000 0.0000 22006.9418 -27209.2458 311.0392 -49216.1876 -27026.1809 310.7677 196.4827 190.4143 310871.3463 18.5270 17.8780 PRESSURE: 49333500 314.386 168.236 -7.61643 168.236 -342.416 156.382 -7.61643 156.382 57.1749 GPRESSURE: 49333500 349.842 144.621 134.244 -29.2345 -132.019 7.47539 -65.6866 334.774 -73.9404 PRESSAVG: 49333500 -2.49673 44.4114 50.0583 44.4114 11.0136 50.4532 50.0583 50.4532 -13.2879 GPRESSAVG: 49333500 -2.50052 41.6981 52.2829 41.1947 9.45827 51.0185 49.8593 49.6235 -11.9341 TIMING: 49333500 CPU: 58130.1, 0.00836336/step Wall: 58130.1, 0.00836336/step, 1.54838 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49333500 1885.2621 10327.5906 6871.0986 72.5709 -67826.0944 -615.0302 0.0000 0.0000 21884.1379 -27400.4644 309.3036 -49284.6023 -27237.7812 309.7238 9.7149 47.9606 311677.0353 -1.5903 -1.6588 PRESSURE: 49334000 540.146 146.786 -228.118 146.786 -397.438 128.118 -228.118 128.118 58.4688 GPRESSURE: 49334000 417.379 210.856 -119.537 239.94 -352.06 208.405 -279.784 173.383 164.017 PRESSAVG: 49334000 24.1147 -27.3053 -21.1609 -27.3053 50.3171 59.3815 -21.1609 59.3815 -18.6406 GPRESSAVG: 49334000 26.0883 -27.5176 -21.8749 -26.7186 51.7319 59.9295 -19.0784 58.6564 -20.9053 TIMING: 49334000 CPU: 58134.3, 0.00837469/step Wall: 58134.3, 0.00837469/step, 1.54932 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49334000 1877.1526 10397.5822 6849.9986 78.1933 -67621.6081 -770.1233 0.0000 0.0000 21964.2601 -27224.5446 310.4360 -49188.8047 -27049.6857 310.4721 67.0588 76.4451 311091.5187 18.5970 18.9716 LDB: ============= START OF LOAD BALANCING ============== 58138.8 LDB: ============== END OF LOAD BALANCING =============== 58138.8 LDB: =============== DONE WITH MIGRATION ================ 58138.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58139.2 LDB: Largest compute 103 load 0.041408 is 13.8% of average load 0.299511 LDB: Average compute 0.010278 is 3.4% of average load 0.299511 LDB: TIME 58139.2 LOAD: AVG 0.299511 MAX 0.327769 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58139.2 LOAD: AVG 0.299511 MAX 0.327769 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58139.2 LOAD: AVG 0.299511 MAX 0.315668 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58139.2 LDB: =============== DONE WITH MIGRATION ================ 58139.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49334500 -650.106 -234.246 223.108 -234.246 -660.245 379.403 223.108 379.403 -55.4274 GPRESSURE: 49334500 -649.925 -190.981 100.806 -256.936 -534.114 442.936 370.547 303.624 -163.796 PRESSAVG: 49334500 -11.6394 -11.5508 -21.4837 -11.5508 17.0974 93.7028 -21.4837 93.7028 -4.3228 GPRESSAVG: 49334500 -13.0049 -10.4248 -19.7658 -11.151 17.2244 92.8183 -23.3048 94.3712 -5.17758 TIMING: 49334500 CPU: 58138.6, 0.00845382/step Wall: 58138.6, 0.00845382/step, 1.56278 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49334500 1872.9128 10240.8913 6867.3001 79.9724 -67798.8380 -695.4062 0.0000 0.0000 21859.9818 -27573.1859 308.9622 -49433.1677 -27405.5116 309.2044 -455.2596 -449.2781 311614.1231 0.3784 -0.3193 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 -392.381 186.25 -99.4326 186.25 -125.734 125.102 -99.4326 125.102 -125.298 GPRESSURE: 49335000 -424.109 70.9301 -5.50939 37.373 -207.375 41.1822 22.8937 68.6975 14.2733 PRESSAVG: 49335000 -1.07059 35.7854 -56.1522 35.7854 -2.85168 25.156 -56.1522 25.156 8.0044 GPRESSAVG: 49335000 -1.81909 36.1928 -57.2214 34.7233 -2.89434 26.4675 -57.2307 26.4535 7.99148 TIMING: 49335000 CPU: 58142.8, 0.00841437/step Wall: 58142.8, 0.00841438/step, 1.55432 hours remaining, 3882.019531 MB of memory 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 1853.0672 10296.7205 6867.7971 71.6863 -67688.8446 -619.9367 0.0000 0.0000 21744.6669 -27474.8433 307.3323 -49219.5102 -27297.3673 308.3855 -214.4708 -205.7369 310519.4928 1.3607 1.0927 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49335000 PRESSURE: 49335500 -135.452 -240.569 13.7163 -240.569 -99.7154 -207.949 13.7163 -207.949 -436.979 GPRESSURE: 49335500 -156.705 -269.999 -23.3817 -145.005 -73.4472 -45.552 269.802 22.0945 -423.816 PRESSAVG: 49335500 -0.391277 20.0957 21.5386 20.0957 45.4944 49.6626 21.5386 49.6626 -5.34079 GPRESSAVG: 49335500 -3.31189 20.3998 21.7904 22.4856 45.5932 46.1095 22.3076 48.5669 -5.65513 TIMING: 49335500 CPU: 58147, 0.00850333/step Wall: 58147, 0.00850333/step, 1.56957 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49335500 1853.2273 10384.2463 6878.2187 85.5334 -67897.2545 -674.3895 0.0000 0.0000 21811.8186 -27558.5997 308.2814 -49370.4183 -27387.5452 309.1558 -224.0488 -217.9894 310417.9960 13.2541 12.2087 LDB: ============= START OF LOAD BALANCING ============== 58152.4 LDB: ============== END OF LOAD BALANCING =============== 58152.4 LDB: =============== DONE WITH MIGRATION ================ 58152.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58152.7 LDB: Largest compute 2891 load 0.040795 is 13.6% of average load 0.299116 LDB: Average compute 0.010233 is 3.4% of average load 0.299116 LDB: TIME 58152.7 LOAD: AVG 0.299116 MAX 0.328573 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58152.7 LOAD: AVG 0.299116 MAX 0.328573 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58152.7 LOAD: AVG 0.299116 MAX 0.315567 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58152.7 LDB: =============== DONE WITH MIGRATION ================ 58152.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49336000 635.161 -125.197 11.8827 -125.197 560.512 419.229 11.8827 419.229 579.229 GPRESSURE: 49336000 619.305 -71.3562 64.2957 -124.909 605.843 377.024 150.458 447.077 588.637 PRESSAVG: 49336000 35.3738 -4.4096 36.9789 -4.4096 -51.0601 -58.5074 36.9789 -58.5074 22.106 GPRESSAVG: 49336000 35.923 -1.95602 35.4076 -5.52001 -51.474 -58.0861 36.638 -57.4289 19.9711 TIMING: 49336000 CPU: 58151.2, 0.00845373/step Wall: 58151.2, 0.00845373/step, 1.55924 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49336000 1823.6454 10349.6525 6916.9196 89.5442 -67963.0334 -505.0414 0.0000 0.0000 21808.5069 -27479.8062 308.2346 -49288.3131 -27305.0380 308.0684 591.6340 604.5950 311004.9420 2.1399 1.4734 PRESSURE: 49336500 -586.546 -167.878 -101.454 -167.878 420.549 11.1422 -101.454 11.1422 -1106.08 GPRESSURE: 49336500 -664.259 -113.19 -157.032 -286.656 402.943 107.669 2.03865 256.307 -905.047 PRESSAVG: 49336500 -16.0818 -1.92494 44.7039 -1.92494 30.9132 -8.27982 44.7039 -8.27982 2.49398 GPRESSAVG: 49336500 -17.182 -2.33781 43.2933 -3.44737 30.3321 -5.69631 42.8444 -7.13225 4.90418 TIMING: 49336500 CPU: 58155.5, 0.00848278/step Wall: 58155.5, 0.00848278/step, 1.56342 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49336500 1887.7902 10376.6874 6890.5175 75.1920 -67541.4496 -781.3853 0.0000 0.0000 21981.8089 -27110.8389 310.6840 -49092.6478 -26931.7784 309.9460 -424.0265 -388.7875 310137.2614 5.7752 6.0181 PRESSURE: 49337000 124.882 -191.297 134.299 -191.297 -13.0045 -62.812 134.299 -62.812 -217.763 GPRESSURE: 49337000 232.23 -282.142 61.7931 -47.6764 -44.8491 -165.244 61.6694 49.4348 -311.281 PRESSAVG: 49337000 34.2379 -57.4363 -33.0264 -57.4363 25.6919 1.77207 -33.0264 1.77207 -8.27943 GPRESSAVG: 49337000 35.2745 -56.8049 -31.8852 -53.4851 25.2175 3.19536 -34.0644 2.87145 -8.23438 TIMING: 49337000 CPU: 58159.7, 0.00840458/step Wall: 58159.7, 0.00840458/step, 1.54784 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49337000 1913.3315 10469.9063 6860.1990 86.4278 -67960.0272 -423.6875 0.0000 0.0000 22110.5909 -26943.2591 312.5042 -49053.8500 -26779.6937 312.4319 -35.2951 -41.3001 310755.8739 17.2168 17.4192 PRESSURE: 49337500 -462.996 4.03826 -284.889 4.03826 -200.596 -309.203 -284.889 -309.203 144.591 GPRESSURE: 49337500 -323.211 138.037 -223.632 -198.13 -283.566 -366.712 -308.327 -170.803 87.5003 PRESSAVG: 49337500 10.491 -10.6527 41.1619 -10.6527 -35.0445 26.0721 41.1619 26.0721 14.4393 GPRESSAVG: 49337500 10.8021 -8.35092 39.2968 -12.9196 -35.3735 23.6991 40.4881 23.981 15.2961 TIMING: 49337500 CPU: 58163.9, 0.00840587/step Wall: 58163.9, 0.00840587/step, 1.54691 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49337500 1894.7506 10441.1522 6825.1578 100.4507 -67727.3562 -607.2357 0.0000 0.0000 21888.4879 -27184.5928 309.3651 -49073.0806 -27011.7738 310.9600 -173.0004 -173.0922 311768.2581 -3.3714 -3.0918 LDB: ============= START OF LOAD BALANCING ============== 58165.9 LDB: ============== END OF LOAD BALANCING =============== 58165.9 LDB: =============== DONE WITH MIGRATION ================ 58165.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58166.2 LDB: Largest compute 278 load 0.040211 is 13.4% of average load 0.299507 LDB: Average compute 0.010228 is 3.4% of average load 0.299507 LDB: TIME 58166.2 LOAD: AVG 0.299507 MAX 0.324675 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58166.2 LOAD: AVG 0.299507 MAX 0.324675 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58166.2 LOAD: AVG 0.299507 MAX 0.31595 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58166.2 LDB: =============== DONE WITH MIGRATION ================ 58166.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49338000 -178.823 199.384 -133.346 199.384 311.329 -78.4997 -133.346 -78.4997 795.652 GPRESSURE: 49338000 -107.016 262.048 -60.5006 269.166 427.307 154.559 -90.8909 -235.92 652.565 PRESSAVG: 49338000 54.3928 -48.0923 52.7101 -48.0923 -30.5552 -31.8697 52.7101 -31.8697 -16.3993 GPRESSAVG: 49338000 55.1231 -49.2591 52.6653 -46.1808 -28.8165 -29.9465 53.2747 -35.4152 -17.6022 TIMING: 49338000 CPU: 58168.1, 0.00845786/step Wall: 58168.1, 0.00845786/step, 1.55531 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49338000 1878.0601 10405.3766 6908.8974 90.6050 -67728.8022 -425.7746 0.0000 0.0000 21769.7244 -27101.9133 307.6865 -48871.6377 -26938.1564 310.8654 309.3860 324.2852 312229.7031 2.4794 2.9015 PRESSURE: 49338500 430.951 -52.8219 -138.778 -52.8219 398.857 -265.715 -138.778 -265.715 400.808 GPRESSURE: 49338500 574.725 0.853307 42.4281 -32.5011 532.358 -317.729 35.4211 -342.672 243.675 PRESSAVG: 49338500 41.3294 -5.67972 44.8044 -5.67972 -18.7498 8.14816 44.8044 8.14816 17.2436 GPRESSAVG: 49338500 41.8191 -5.85159 45.7548 -3.07071 -21.0885 8.30999 42.9949 11.1257 15.3098 TIMING: 49338500 CPU: 58172.4, 0.00848582/step Wall: 58172.4, 0.00848582/step, 1.55927 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49338500 1900.8498 10352.6412 6899.2241 83.0156 -68174.4630 -483.1785 0.0000 0.0000 22089.1109 -27332.7999 312.2006 -49421.9108 -27158.2675 310.8361 410.2055 450.2528 310381.4358 13.2744 12.0135 PRESSURE: 49339000 357.157 30.6486 -7.09291 30.6486 23.7845 298.092 -7.09291 298.092 735.014 GPRESSURE: 49339000 571.278 91.6068 -162.881 82.6956 -0.0081458 388.521 -34.6622 235.2 571.008 PRESSAVG: 49339000 26.2445 10.4667 -0.330108 10.4667 14.9503 8.07639 -0.330108 8.07639 -14.0977 GPRESSAVG: 49339000 27.0072 10.9436 -0.616025 9.41514 16.085 8.50574 2.28294 5.49949 -14.4577 TIMING: 49339000 CPU: 58176.6, 0.00844183/step Wall: 58176.6, 0.00844183/step, 1.55001 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49339000 1906.1704 10605.3183 6915.1954 91.9898 -68041.4505 -481.2143 0.0000 0.0000 21780.4414 -27223.5496 307.8380 -49003.9910 -27052.1401 311.0030 371.9852 380.7594 310929.2494 9.0324 9.5448 LDB: ============= START OF LOAD BALANCING ============== 58179.4 LDB: ============== END OF LOAD BALANCING =============== 58179.4 LDB: =============== DONE WITH MIGRATION ================ 58179.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58179.7 LDB: Largest compute 1392 load 0.041847 is 14.0% of average load 0.298543 LDB: Average compute 0.010238 is 3.4% of average load 0.298543 LDB: TIME 58179.7 LOAD: AVG 0.298543 MAX 0.322629 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58179.7 LOAD: AVG 0.298543 MAX 0.322629 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58179.7 LOAD: AVG 0.298543 MAX 0.314464 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58179.7 LDB: =============== DONE WITH MIGRATION ================ 58179.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49339500 -516.29 7.43963 66.0347 7.43963 536.505 -41.4936 66.0347 -41.4936 -218.299 GPRESSURE: 49339500 -504.088 101.897 105.534 39.3413 442.747 -99.9504 135.451 -9.58172 -141.474 PRESSAVG: 49339500 -21.2205 -25.3683 15.1691 -25.3683 -18.9777 -18.0232 15.1691 -18.0232 3.62437 GPRESSAVG: 49339500 -24.1253 -24.8096 16.664 -26.0909 -18.683 -18.0012 12.1212 -19.7424 2.91042 TIMING: 49339500 CPU: 58180.8, 0.00844276/step Wall: 58180.8, 0.00844276/step, 1.54901 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49339500 1856.1749 10449.6023 6868.9705 83.0325 -67803.3064 -555.4704 0.0000 0.0000 21928.3341 -27172.6625 309.9282 -49100.9966 -27006.1141 309.1824 -66.0281 -67.6051 310666.8653 -12.1913 -13.2993 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 -224.701 -363.001 175.246 -363.001 -70.5245 -131.929 175.246 -131.929 708.648 GPRESSURE: 49340000 -89.7275 -217.344 66.8375 -119.759 13.224 -171.355 176.024 34.9025 537.549 PRESSAVG: 49340000 59.1651 -72.6486 37.6515 -72.6486 -9.71551 11.0842 37.6515 11.0842 2.62557 GPRESSAVG: 49340000 60.8005 -70.9869 37.3133 -75.6319 -10.8125 12.7068 38.6209 8.51743 2.90175 TIMING: 49340000 CPU: 58185, 0.00848237/step Wall: 58185, 0.00848238/step, 1.5551 hours remaining, 3882.019531 MB of memory 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 1906.9271 10390.8519 6860.7550 80.1853 -68209.9736 -399.4147 0.0000 0.0000 22230.8618 -27139.8073 314.2041 -49370.6691 -26954.9755 311.5198 137.8074 153.6819 311258.6950 17.3584 17.6299 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49340000 PRESSURE: 49340500 -654.037 -55.0563 40.4444 -55.0563 -280.964 83.865 40.4444 83.865 -424.491 GPRESSURE: 49340500 -652.732 -102.742 56.1026 77.8815 -306.003 11.8256 -18.1513 11.8763 -345.443 PRESSAVG: 49340500 14.7638 28.3625 -41.0906 28.3625 -37.3603 8.1742 -41.0906 8.1742 -10.9484 GPRESSAVG: 49340500 15.8351 27.9525 -40.6134 28.2232 -37.7206 6.30511 -39.181 8.93134 -11.985 TIMING: 49340500 CPU: 58189.3, 0.00845818/step Wall: 58189.3, 0.00845817/step, 1.54949 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49340500 1882.3615 10395.4730 6868.1774 81.5552 -67602.4543 -614.1571 0.0000 0.0000 21741.2769 -27247.7675 307.2844 -48989.0443 -27081.9422 310.2477 -453.1642 -434.7261 312713.0270 -11.1816 -11.2902 LDB: ============= START OF LOAD BALANCING ============== 58192.9 LDB: ============== END OF LOAD BALANCING =============== 58192.9 LDB: =============== DONE WITH MIGRATION ================ 58192.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58193.3 LDB: Largest compute 1414 load 0.041428 is 13.9% of average load 0.298764 LDB: Average compute 0.010236 is 3.4% of average load 0.298764 LDB: TIME 58193.3 LOAD: AVG 0.298764 MAX 0.330402 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58193.3 LOAD: AVG 0.298764 MAX 0.330402 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58193.3 LOAD: AVG 0.298764 MAX 0.31508 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58193.3 LDB: =============== DONE WITH MIGRATION ================ 58193.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49341000 161.649 -291.531 -160.11 -291.531 -410.622 167.574 -160.11 167.574 -154.51 GPRESSURE: 49341000 83.2439 -258.063 -196.994 -230.138 -388.215 69.4838 -315.939 25.3661 -74.1865 PRESSAVG: 49341000 62.1362 -48.1019 18.1153 -48.1019 32.8395 33.4808 18.1153 33.4808 -6.04103 GPRESSAVG: 49341000 60.3196 -46.3004 18.0717 -47.0228 32.1336 33.6681 18.0645 36.9205 -5.65889 TIMING: 49341000 CPU: 58193.5, 0.00844993/step Wall: 58193.5, 0.00844994/step, 1.54681 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49341000 1850.6062 10359.9009 6892.8490 83.8522 -67824.5880 -568.4233 0.0000 0.0000 21990.8510 -27214.9520 310.8118 -49205.8029 -27039.9274 309.7949 -134.4944 -126.3858 310765.9656 29.6449 28.9314 PRESSURE: 49341500 -402.585 -289.144 43.2213 -289.144 326.017 -307.195 43.2213 -307.195 93.5405 GPRESSURE: 49341500 -256.929 -128.57 -83.2245 -223.472 306.717 -263.559 195.261 -364.016 9.01769 PRESSAVG: 49341500 -37.5232 2.92124 44.8171 2.92124 16.9073 -37.5373 44.8171 -37.5373 -12.1816 GPRESSAVG: 49341500 -34.3838 2.99209 43.7003 2.53311 17.3666 -36.5127 42.0342 -37.6472 -12.3234 TIMING: 49341500 CPU: 58197.7, 0.00838742/step Wall: 58197.7, 0.00838742/step, 1.5342 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49341500 1880.4850 10396.1824 6868.5496 92.9165 -68173.6907 -408.9209 0.0000 0.0000 22124.3062 -27220.1720 312.6980 -49344.4781 -27052.4123 310.4657 5.6575 19.6019 310863.6489 -10.9325 -9.7802 PRESSURE: 49342000 124.879 -206.296 223.707 -206.296 466.087 -270.726 223.707 -270.726 254.158 GPRESSURE: 49342000 143.935 -139.871 88.2586 16.3034 521.125 -273.151 201.517 -166.52 268.532 PRESSAVG: 49342000 67.3016 -43.1671 7.71462 -43.1671 1.71802 -3.80689 7.71462 -3.80689 10.9606 GPRESSAVG: 49342000 68.0282 -44.7326 8.75458 -41.8374 2.19462 -3.57746 5.50345 -4.64701 12.5808 TIMING: 49342000 CPU: 58201.9, 0.00846396/step Wall: 58201.9, 0.00846396/step, 1.54702 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49342000 1882.1184 10510.2500 6877.5498 103.3960 -68063.8252 -573.6272 0.0000 0.0000 21850.0775 -27414.0607 308.8222 -49264.1382 -27239.1033 310.6406 281.7080 311.1975 309472.6824 26.6601 27.6012 LDB: ============= START OF LOAD BALANCING ============== 58206.4 LDB: ============== END OF LOAD BALANCING =============== 58206.4 LDB: =============== DONE WITH MIGRATION ================ 58206.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58206.8 LDB: Largest compute 1194 load 0.041097 is 13.7% of average load 0.299627 LDB: Average compute 0.010245 is 3.4% of average load 0.299627 LDB: TIME 58206.8 LOAD: AVG 0.299627 MAX 0.325795 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58206.8 LOAD: AVG 0.299627 MAX 0.325795 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58206.8 LOAD: AVG 0.299627 MAX 0.315674 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58206.8 LDB: =============== DONE WITH MIGRATION ================ 58206.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49342500 -79.4168 -579.624 -347.114 -579.624 -543.33 -155.001 -347.114 -155.001 241.99 GPRESSURE: 49342500 -80.8639 -516.972 -183.204 -608.834 -523.614 -189.145 -125.793 -283.436 283.302 PRESSAVG: 49342500 -12.2378 -61.4203 -26.2043 -61.4203 -40.7471 37.3474 -26.2043 37.3474 1.16137 GPRESSAVG: 49342500 -12.0966 -61.6755 -27.2483 -62.0392 -38.5736 39.8222 -26.9891 35.7429 1.19446 TIMING: 49342500 CPU: 58206.1, 0.00843892/step Wall: 58206.1, 0.00843892/step, 1.54128 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49342500 1836.4753 10430.8196 6860.5101 80.0971 -67841.6530 -628.1346 0.0000 0.0000 21756.7430 -27505.1425 307.5030 -49261.8855 -27341.0191 309.3079 -126.9189 -107.0586 309719.6700 -17.2745 -16.4919 PRESSURE: 49343000 273.276 -219.142 65.1776 -219.142 39.9838 -78.2011 65.1776 -78.2011 62.4756 GPRESSURE: 49343000 398.24 -285.428 70.4228 64.2088 181.795 -58.9775 -25.2053 -22.212 -123.357 PRESSAVG: 49343000 -13.5178 -33.2521 26.3466 -33.2521 14.4184 75.4934 26.3466 75.4934 -5.56851 GPRESSAVG: 49343000 -13.2663 -31.4213 26.2705 -31.9972 16.5035 74.0415 26.2343 77.0947 -6.03309 TIMING: 49343000 CPU: 58210.4, 0.00843588/step Wall: 58210.4, 0.00843588/step, 1.53955 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49343000 1887.3749 10310.8662 6863.3735 86.3255 -68084.9178 -399.4222 0.0000 0.0000 21986.8255 -27349.5744 310.7549 -49336.3999 -27181.4561 308.8753 125.2450 152.2258 310373.7863 -1.5560 -0.9320 PRESSURE: 49343500 -29.793 -266.563 169.375 -266.563 -356.684 93.8218 169.375 93.8218 -232.236 GPRESSURE: 49343500 -33.7857 -468.885 71.3684 -36.1484 -412.536 17.1321 210.687 184.02 -173.42 PRESSAVG: 49343500 44.9704 -34.3171 64.9397 -34.3171 -59.3938 68.864 64.9397 68.864 0.266195 GPRESSAVG: 49343500 45.5683 -34.2536 64.9237 -32.3863 -60.3093 68.5171 66.3631 67.5218 0.595129 TIMING: 49343500 CPU: 58214.6, 0.00843761/step Wall: 58214.6, 0.00843761/step, 1.53869 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49343500 1850.7963 10288.4078 6889.7501 85.1571 -67793.7638 -740.2938 0.0000 0.0000 21957.4865 -27462.4597 310.3403 -49419.9462 -27287.3623 309.7539 -206.2376 -206.5803 313075.7144 -4.7191 -4.7153 LDB: ============= START OF LOAD BALANCING ============== 58220 LDB: ============== END OF LOAD BALANCING =============== 58220 LDB: =============== DONE WITH MIGRATION ================ 58220 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58220.3 LDB: Largest compute 1194 load 0.045237 is 15.1% of average load 0.299865 LDB: Average compute 0.010236 is 3.4% of average load 0.299865 LDB: TIME 58220.3 LOAD: AVG 0.299865 MAX 0.330186 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58220.3 LOAD: AVG 0.299865 MAX 0.330186 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58220.3 LOAD: AVG 0.299865 MAX 0.316316 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58220.3 LDB: =============== DONE WITH MIGRATION ================ 58220.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49344000 111.295 -330.657 228.801 -330.657 -343.282 -142.297 228.801 -142.297 -40.1083 GPRESSURE: 49344000 223.964 -308.267 232.865 -370.409 -375.633 -143.249 190.141 41.4119 -10.2166 PRESSAVG: 49344000 -7.46415 -64.2506 4.84679 -64.2506 -3.08582 29.6203 4.84679 29.6203 21.5595 GPRESSAVG: 49344000 -6.80735 -64.6735 4.04569 -65.0972 -3.49901 26.7719 4.95699 27.7042 21.6541 TIMING: 49344000 CPU: 58218.9, 0.00857572/step Wall: 58218.9, 0.00857572/step, 1.56269 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49344000 1881.8807 10399.0882 6837.8169 81.9691 -67788.4986 -573.4084 0.0000 0.0000 22062.3197 -27098.8324 311.8219 -49161.1521 -26915.0936 310.9273 -90.6986 -53.9622 311012.8715 3.6698 3.7826 PRESSURE: 49344500 -434.46 209.651 -89.9919 209.651 -669.088 418.076 -89.9919 418.076 191.055 GPRESSURE: 49344500 -311.383 27.4887 -112.462 234.312 -617.774 367.257 -184.082 393.506 90.0151 PRESSAVG: 49344500 3.17563 8.98634 -0.525648 8.98634 -3.12011 -17.4457 -0.525648 -17.4457 -10.5177 GPRESSAVG: 49344500 0.765807 10.0755 -1.5393 10.7598 -3.25427 -16.5778 1.94827 -18.6298 -9.89413 TIMING: 49344500 CPU: 58223.1, 0.00840281/step Wall: 58223.1, 0.00840281/step, 1.53001 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49344500 1911.9272 10416.9169 6871.7992 77.7400 -67649.5884 -748.5316 0.0000 0.0000 22003.9440 -27115.7927 310.9969 -49119.7367 -26946.9604 311.4487 -304.1644 -279.7138 311171.8112 -3.4874 -4.1275 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 -616.856 141.471 -226.58 141.471 -287.517 -211.45 -226.58 -211.45 -515.087 GPRESSURE: 49345000 -685.895 166.781 -178.707 184.92 -109.012 -261.853 -54.9854 -145.022 -547.303 PRESSAVG: 49345000 -7.85194 -21.0007 -63.7823 -21.0007 -9.43403 -17.5984 -63.7823 -17.5984 -29.5616 GPRESSAVG: 49345000 -7.12497 -19.7802 -62.8998 -20.399 -7.36949 -14.7261 -64.6952 -18.9552 -29.2389 TIMING: 49345000 CPU: 58227.3, 0.00839706/step Wall: 58227.3, 0.00839706/step, 1.5278 hours remaining, 3882.019531 MB of memory 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 1914.8987 10403.0534 6897.9749 83.9169 -67492.7773 -833.8518 0.0000 0.0000 21967.2499 -27059.5352 310.4783 -49026.7852 -26889.0881 311.6924 -473.1532 -447.4034 312050.3070 -15.6159 -14.5778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49345000 PRESSURE: 49345500 -1010.4 31.0018 232.668 31.0018 -703.74 -177.847 232.668 -177.847 -178.984 GPRESSURE: 49345500 -853.878 0.383471 244.035 106.754 -760.228 -97.3248 143.706 -100.422 -196.537 PRESSAVG: 49345500 -28.1204 4.54253 57.3538 4.54253 19.2141 32.4014 57.3538 32.4014 24.0559 GPRESSAVG: 49345500 -27.6143 1.88526 55.4751 4.82494 18.6911 33.8095 57.631 33.5117 21.9905 TIMING: 49345500 CPU: 58231.5, 0.00839115/step Wall: 58231.5, 0.00839115/step, 1.52556 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49345500 1895.3467 10528.6834 6849.5283 89.3909 -67739.1240 -775.6367 0.0000 0.0000 22056.0582 -27095.7531 311.7334 -49151.8114 -26922.1496 311.6367 -631.0413 -603.5478 310467.7254 5.0499 4.3558 LDB: ============= START OF LOAD BALANCING ============== 58233.4 LDB: ============== END OF LOAD BALANCING =============== 58233.4 LDB: =============== DONE WITH MIGRATION ================ 58233.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58233.8 LDB: Largest compute 1194 load 0.044594 is 14.8% of average load 0.301246 LDB: Average compute 0.010290 is 3.4% of average load 0.301246 LDB: TIME 58233.8 LOAD: AVG 0.301246 MAX 0.318531 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58233.8 LOAD: AVG 0.301246 MAX 0.318531 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58233.8 LOAD: AVG 0.301246 MAX 0.317561 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58233.8 LDB: =============== DONE WITH MIGRATION ================ 58233.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49346000 211.877 -83.3489 594.63 -83.3489 97.7944 7.59469 594.63 7.59469 88.1957 GPRESSURE: 49346000 162.748 -62.352 618.033 -102.34 173.413 1.5217 488.143 -208.63 155.421 PRESSAVG: 49346000 -47.1657 29.7642 -7.28492 29.7642 5.48312 23.6477 -7.28492 23.6477 5.85396 GPRESSAVG: 49346000 -47.6147 30.1443 -7.13743 30.1698 5.82485 21.7292 -7.25406 23.3906 5.91662 TIMING: 49346000 CPU: 58235.7, 0.00841799/step Wall: 58235.7, 0.00841799/step, 1.52927 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49346000 1850.3386 10495.4320 6858.6269 84.6821 -67852.3998 -612.3208 0.0000 0.0000 21865.1440 -27310.4971 309.0351 -49175.6411 -27130.7514 312.0404 132.6223 163.8608 310423.7229 -11.9429 -11.9577 PRESSURE: 49346500 105.77 -120.285 -272.491 -120.285 71.8837 116.417 -272.491 116.417 481.432 GPRESSURE: 49346500 139.787 -124.459 -93.0823 110.393 50.3829 22.7022 -458.141 158.012 462.61 PRESSAVG: 49346500 10.1362 8.8923 25.5945 8.8923 7.53221 13.9054 25.5945 13.9054 -32.8488 GPRESSAVG: 49346500 8.63424 7.14703 26.2935 9.0038 9.37732 14.9149 27.5448 13.9721 -33.7608 TIMING: 49346500 CPU: 58239.9, 0.00846698/step Wall: 58239.9, 0.00846698/step, 1.53699 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49346500 1880.9675 10454.8225 6906.6887 80.7183 -67907.0664 -484.4576 0.0000 0.0000 21968.8948 -27099.4323 310.5015 -49068.3271 -26933.6058 311.0564 219.6954 217.5931 310706.3563 -5.0602 -5.2497 PRESSURE: 49347000 -358.895 20.4893 -164.387 20.4893 165.852 -353.666 -164.387 -353.666 30.4798 GPRESSURE: 49347000 -246.612 65.2152 -107.41 -74.6283 129.099 -100.042 -303.859 -147.951 86.0583 PRESSAVG: 49347000 27.4 -7.00025 62.8642 -7.00025 -33.9839 -26.4929 62.8642 -26.4929 -5.13565 GPRESSAVG: 49347000 28.3163 -8.69554 62.3304 -7.10592 -32.61 -27.3137 64.9837 -26.1541 -4.26828 TIMING: 49347000 CPU: 58244.1, 0.00841584/step Wall: 58244.1, 0.00841584/step, 1.52654 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49347000 1862.2508 10221.3036 6888.4426 89.9656 -67738.4099 -787.8497 0.0000 0.0000 22160.2802 -27304.0168 313.2065 -49464.2970 -27131.2797 310.1734 -54.1876 -10.4850 311117.4337 -3.9065 -2.8540 LDB: ============= START OF LOAD BALANCING ============== 58246.9 LDB: ============== END OF LOAD BALANCING =============== 58246.9 LDB: =============== DONE WITH MIGRATION ================ 58246.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58247.3 LDB: Largest compute 1194 load 0.042277 is 14.1% of average load 0.299712 LDB: Average compute 0.010261 is 3.4% of average load 0.299712 LDB: TIME 58247.3 LOAD: AVG 0.299712 MAX 0.325583 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58247.3 LOAD: AVG 0.299712 MAX 0.325583 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58247.3 LOAD: AVG 0.299712 MAX 0.316068 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58247.3 LDB: =============== DONE WITH MIGRATION ================ 58247.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49347500 282.665 62.6934 296.155 62.6934 -473.671 -2.26616 296.155 -2.26616 -255.501 GPRESSURE: 49347500 323.591 -5.28442 210.32 65.0899 -317.445 -58.4165 257.288 18.0191 -342.662 PRESSAVG: 49347500 46.6034 -37.7684 29.9039 -37.7684 -48.7756 -15.4461 29.9039 -15.4461 0.392102 GPRESSAVG: 49347500 47.5238 -40.1578 32.4071 -39.1642 -50.3007 -14.3624 30.4582 -13.5275 0.465541 TIMING: 49347500 CPU: 58248.4, 0.00849987/step Wall: 58248.4, 0.00849987/step, 1.5406 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49347500 1826.2780 10305.4388 6883.8253 72.9411 -67672.3370 -649.5130 0.0000 0.0000 21946.8681 -27286.4987 310.1902 -49233.3668 -27112.1754 311.1691 -148.8356 -112.1720 311158.8868 -0.5934 -0.7704 PRESSURE: 49348000 -541.121 -215.723 -93.6465 -215.723 -506.409 99.9496 -93.6465 99.9496 -245.582 GPRESSURE: 49348000 -612.607 -29.8021 -94.1312 -102.299 -423.498 -7.13091 -200.04 57.8008 -260.613 PRESSAVG: 49348000 -11.7508 22.8987 10.9173 22.8987 -55.2201 -37.1722 10.9173 -37.1722 -4.05003 GPRESSAVG: 49348000 -10.7001 24.0278 10.8897 22.2648 -55.2952 -39.1873 9.23065 -36.8215 -4.42263 TIMING: 49348000 CPU: 58252.6, 0.00845276/step Wall: 58252.6, 0.00845276/step, 1.53089 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49348000 1889.6563 10345.4816 6947.2062 101.0218 -67584.1707 -544.8514 0.0000 0.0000 22133.6138 -26712.0424 312.8296 -48845.6562 -26531.8772 312.2543 -431.0371 -432.2393 312597.5177 -23.6736 -23.4726 PRESSURE: 49348500 -305.689 296.107 -508.116 296.107 -313.054 -129.473 -508.116 -129.473 220.161 GPRESSURE: 49348500 -230.33 233.943 -204.829 332.964 -302.4 -91.4982 -447.258 32.2487 184.154 PRESSAVG: 49348500 -7.33378 38.5895 -12.4315 38.5895 17.2133 47.2746 -12.4315 47.2746 -6.58003 GPRESSAVG: 49348500 -8.22803 39.3461 -12.8523 37.4825 15.5881 47.7381 -13.8394 48.0895 -7.43737 TIMING: 49348500 CPU: 58256.8, 0.00842214/step Wall: 58256.8, 0.00842214/step, 1.52417 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49348500 1876.5054 10413.7073 6894.2058 93.1884 -68029.7939 -316.0221 0.0000 0.0000 22008.2198 -27059.9893 311.0573 -49068.2091 -26891.4554 311.9665 -132.8606 -116.1919 312227.0837 1.0998 -0.0258 LDB: ============= START OF LOAD BALANCING ============== 58260.4 LDB: ============== END OF LOAD BALANCING =============== 58260.4 LDB: =============== DONE WITH MIGRATION ================ 58260.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58260.8 LDB: Largest compute 2942 load 0.043524 is 14.6% of average load 0.297996 LDB: Average compute 0.010217 is 3.4% of average load 0.297996 LDB: TIME 58260.8 LOAD: AVG 0.297996 MAX 0.323719 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58260.8 LOAD: AVG 0.297996 MAX 0.323719 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58260.8 LOAD: AVG 0.297996 MAX 0.314124 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58260.8 LDB: =============== DONE WITH MIGRATION ================ 58260.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49349000 -120.356 -11.9 -25.8682 -11.9 125.484 114.947 -25.8682 114.947 88.8563 GPRESSURE: 49349000 32.437 -131.049 -13.2038 -146.108 45.0096 173.213 -267.643 56.861 57.745 PRESSAVG: 49349000 -8.24867 5.15916 -23.5108 5.15916 20.7741 33.1244 -23.5108 33.1244 -12.7034 GPRESSAVG: 49349000 -7.35485 4.39261 -23.3456 3.81116 19.1894 33.4342 -23.5761 30.6643 -12.888 TIMING: 49349000 CPU: 58261, 0.0084395/step Wall: 58261, 0.00843949/step, 1.52614 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49349000 1832.9948 10286.9725 6836.0300 78.3393 -67655.1799 -477.6232 0.0000 0.0000 21849.7892 -27248.6772 308.8181 -49098.4665 -27078.3127 310.7606 31.3279 45.0639 312146.1493 -0.0593 -0.3512 PRESSURE: 49349500 338.865 252.74 -221.934 252.74 -378.448 -150.102 -221.934 -150.102 65.3787 GPRESSURE: 49349500 237.984 228.914 -260.529 312.126 -225.284 -157.619 -360.625 -92.6971 44.3096 PRESSAVG: 49349500 24.3904 32.3006 10.1584 32.3006 -23.9914 -14.2953 10.1584 -14.2953 -8.45296 GPRESSAVG: 49349500 22.8492 31.6058 10.9991 31.4593 -22.8893 -13.8718 11.1242 -13.7899 -7.29257 TIMING: 49349500 CPU: 58265.2, 0.00839657/step Wall: 58265.2, 0.00839657/step, 1.51721 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49349500 1863.0818 10277.4798 6859.0975 87.8231 -67640.9805 -558.3388 0.0000 0.0000 21952.2032 -27159.6340 310.2656 -49111.8371 -26986.0604 310.3978 8.5984 19.0032 312399.2794 -2.6846 -2.4442 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 84.9872 141.128 -103.451 141.128 -204.085 263.144 -103.451 263.144 -484.341 GPRESSURE: 49350000 -62.8739 -38.4221 -205.443 -135.933 -88.3363 105.701 103.593 340.559 -419.462 PRESSAVG: 49350000 -56.6461 -5.14011 0.0660466 -5.14011 17.5123 16.7293 0.0660466 16.7293 44.6115 GPRESSAVG: 49350000 -54.1947 -5.1607 -1.08969 -5.73875 16.5275 15.6303 0.815619 17.2555 43.2543 TIMING: 49350000 CPU: 58269.4, 0.00840883/step Wall: 58269.4, 0.00840883/step, 1.51826 hours remaining, 3882.019531 MB of memory 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 1962.1717 10321.9189 6926.6514 81.4998 -67564.6925 -654.5384 0.0000 0.0000 22015.1232 -26911.8659 311.1549 -48926.9890 -26738.6223 310.9591 -201.1461 -190.2241 311718.6194 1.8259 1.8623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49350000 LDB: ============= START OF LOAD BALANCING ============== 58273.9 LDB: ============== END OF LOAD BALANCING =============== 58273.9 LDB: =============== DONE WITH MIGRATION ================ 58273.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58274.3 LDB: Largest compute 98 load 0.040002 is 13.3% of average load 0.300147 LDB: Average compute 0.010268 is 3.4% of average load 0.300147 LDB: TIME 58274.3 LOAD: AVG 0.300147 MAX 0.322829 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58274.3 LOAD: AVG 0.300147 MAX 0.322829 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58274.3 LOAD: AVG 0.300147 MAX 0.316606 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58274.3 LDB: =============== DONE WITH MIGRATION ================ 58274.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49350500 402.917 -373.809 252.927 -373.809 -384.096 1.89032 252.927 1.89032 -229.909 GPRESSURE: 49350500 207.26 -236.214 399.588 -325.782 -149.679 31.6307 274.236 39.3607 -194.513 PRESSAVG: 49350500 -27.9896 24.4068 -27.0204 24.4068 19.3637 10.6634 -27.0204 10.6634 17.7928 GPRESSAVG: 49350500 -28.5062 26.5985 -27.4273 23.4456 20.8355 10.2921 -26.3382 10.8097 16.4222 TIMING: 49350500 CPU: 58273.6, 0.00842349/step Wall: 58273.6, 0.00842349/step, 1.51974 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49350500 1857.0246 10327.3706 6911.5114 78.7300 -67732.3127 -540.0249 0.0000 0.0000 22251.3507 -26846.3503 314.4936 -49097.7010 -26664.3765 312.2036 -70.3631 -45.6439 311303.7878 3.0556 2.9172 PRESSURE: 49351000 -104.619 6.37665 -293.049 6.37665 -101.227 -116.385 -293.049 -116.385 705.544 GPRESSURE: 49351000 -12.6464 168.078 -208.971 189.584 -37.1668 3.03037 -247.803 -140.856 531.019 PRESSAVG: 49351000 29.5484 -19.7781 -25.69 -19.7781 -10.7931 8.2066 -25.69 8.2066 21.3695 GPRESSAVG: 49351000 31.6908 -23.3638 -26.1915 -19.0482 -11.7692 8.41906 -26.9525 7.94077 21.2259 TIMING: 49351000 CPU: 58277.8, 0.00838822/step Wall: 58277.8, 0.00838822/step, 1.51221 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49351000 1888.3121 10450.8583 6905.4976 75.6671 -67899.4448 -561.0869 0.0000 0.0000 21986.3633 -27153.8333 310.7484 -49140.1966 -26979.1718 312.1279 166.5660 160.4018 311478.3776 13.3749 13.7158 PRESSURE: 49351500 880.497 -192.606 53.183 -192.606 -150.791 -88.3698 53.183 -88.3698 212.037 GPRESSURE: 49351500 837.597 -116.899 106.813 -186.626 -96.4759 -147.579 11.2931 217.725 141.465 PRESSAVG: 49351500 75.5366 -35.118 -62.6703 -35.118 7.89381 -30.0245 -62.6703 -30.0245 35.8813 GPRESSAVG: 49351500 76.3532 -36.0624 -62.4775 -35.9975 6.28077 -31.9108 -64.4422 -29.4033 36.6202 TIMING: 49351500 CPU: 58282, 0.0083648/step Wall: 58282, 0.0083648/step, 1.50683 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49351500 1871.4331 10411.1037 6848.6728 86.8147 -67919.5372 -487.9485 0.0000 0.0000 21992.7611 -27196.7004 310.8388 -49189.4615 -27029.0367 310.7148 313.9140 294.1954 310870.7613 39.7706 39.7514 LDB: ============= START OF LOAD BALANCING ============== 58287.3 LDB: ============== END OF LOAD BALANCING =============== 58287.3 LDB: =============== DONE WITH MIGRATION ================ 58287.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58287.7 LDB: Largest compute 1282 load 0.040012 is 13.4% of average load 0.299410 LDB: Average compute 0.010199 is 3.4% of average load 0.299410 LDB: TIME 58287.7 LOAD: AVG 0.29941 MAX 0.32216 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58287.7 LOAD: AVG 0.29941 MAX 0.32216 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58287.7 LOAD: AVG 0.29941 MAX 0.315822 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58287.7 LDB: =============== DONE WITH MIGRATION ================ 58287.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49352000 -429.032 -133.505 18.9119 -133.505 100.232 -186.374 18.9119 -186.374 -215.378 GPRESSURE: 49352000 -429.952 66.6091 27.3498 -120.735 35.6331 -182.812 -75.1519 -408.518 -81.6732 PRESSAVG: 49352000 -36.4499 0.970665 41.2 0.970665 -28.5031 -22.8677 41.2 -22.8677 -22.5864 GPRESSAVG: 49352000 -36.6986 -0.685992 40.8549 1.12989 -29.9221 -22.4854 41.9883 -24.3602 -23.6632 TIMING: 49352000 CPU: 58286.2, 0.00840858/step Wall: 58286.2, 0.00840858/step, 1.51354 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49352000 1920.9455 10289.9681 6931.3030 86.1216 -67920.9763 -498.7062 0.0000 0.0000 21928.9057 -27262.4385 309.9363 -49191.3442 -27085.2024 310.5216 -181.3926 -158.6642 312632.3151 -29.1798 -30.0946 PRESSURE: 49352500 -476.241 58.8262 -44.6254 58.8262 -129.169 -175.529 -44.6254 -175.529 -77.6103 GPRESSURE: 49352500 -502.895 132.205 -1.72955 122.396 -62.7836 -64.202 101.339 -167.198 -89.1841 PRESSAVG: 49352500 -16.1611 7.67634 -12.5169 7.67634 18.2603 -51.7436 -12.5169 -51.7436 9.32819 GPRESSAVG: 49352500 -17.9882 7.72702 -14.5684 6.93928 21.0078 -51.1016 -13.4429 -51.9464 8.9999 TIMING: 49352500 CPU: 58290.4, 0.00834358/step Wall: 58290.4, 0.00834358/step, 1.50068 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49352500 1864.4663 10344.6663 6847.4091 94.4090 -67617.6130 -699.9101 0.0000 0.0000 21950.0019 -27216.5705 310.2345 -49166.5723 -27040.1926 310.4432 -227.6736 -218.2875 312497.9366 3.8091 4.0065 PRESSURE: 49353000 -140.615 345.69 -211.971 345.69 -415.268 -95.8247 -211.971 -95.8247 251.725 GPRESSURE: 49353000 -215.662 344.459 -223.67 145.639 -216.906 75.2282 -209.213 -313.058 173.664 PRESSAVG: 49353000 -60.9363 -67.1988 10.8774 -67.1988 47.1064 -24.3619 10.8774 -24.3619 -19.9671 GPRESSAVG: 49353000 -60.2377 -65.8574 12.4282 -65.5884 45.1354 -24.8778 6.49022 -25.0172 -20.1708 TIMING: 49353000 CPU: 58294.6, 0.00838702/step Wall: 58294.6, 0.00838702/step, 1.50733 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49353000 1858.7627 10348.9824 6882.4432 76.9278 -67748.0596 -712.7144 0.0000 0.0000 22127.5629 -27166.0951 312.7441 -49293.6580 -26992.9355 310.9791 -101.3863 -86.3014 312696.3014 -11.2657 -11.7577 PRESSURE: 49353500 40.7856 -171.17 -198.05 -171.17 28.7047 70.6511 -198.05 70.6511 -21.6221 GPRESSURE: 49353500 137.151 -185.45 -294.164 -131.472 63.1673 85.4035 -57.7357 -161.022 -52.5276 PRESSAVG: 49353500 11.1071 -77.5839 37.3657 -77.5839 12.9914 -22.1046 37.3657 -22.1046 14.9007 GPRESSAVG: 49353500 10.9008 -78.99 34.936 -77.0683 12.0903 -22.295 37.6144 -22.5212 15.4955 TIMING: 49353500 CPU: 58298.8, 0.00841994/step Wall: 58298.8, 0.00841995/step, 1.51208 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49353500 1881.1355 10377.2177 6887.3770 91.8181 -67668.9037 -667.0815 0.0000 0.0000 22132.6202 -26965.8167 312.8155 -49098.4369 -26788.3117 311.1774 15.9561 49.2635 310679.0062 12.9997 12.8288 LDB: ============= START OF LOAD BALANCING ============== 58300.8 LDB: ============== END OF LOAD BALANCING =============== 58300.8 LDB: =============== DONE WITH MIGRATION ================ 58300.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58301.1 LDB: Largest compute 2942 load 0.043131 is 14.4% of average load 0.299670 LDB: Average compute 0.010267 is 3.4% of average load 0.299670 LDB: TIME 58301.1 LOAD: AVG 0.29967 MAX 0.323541 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58301.1 LOAD: AVG 0.29967 MAX 0.323541 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58301.1 LOAD: AVG 0.29967 MAX 0.315973 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58301.1 LDB: =============== DONE WITH MIGRATION ================ 58301.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49354000 178.768 -370.976 -5.75731 -370.976 -221.503 374.446 -5.75731 374.446 -282.808 GPRESSURE: 49354000 190.028 -192.787 -24.5032 -323.326 -275.913 357.358 -200.621 261.71 -197.765 PRESSAVG: 49354000 28.6621 -62.5799 37.3318 -62.5799 -24.3257 3.46647 37.3318 3.46647 9.30533 GPRESSAVG: 49354000 29.5556 -61.8086 37.03 -61.7478 -25.3605 1.86426 36.506 2.9041 10.2864 TIMING: 49354000 CPU: 58303, 0.00848993/step Wall: 58303, 0.00848993/step, 1.52347 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49354000 1879.8275 10317.8094 6927.8348 76.2184 -67554.0994 -656.9004 0.0000 0.0000 21875.7551 -27133.5546 309.1851 -49009.3097 -26964.9146 311.7588 -108.5143 -94.5499 310775.4652 4.5473 4.8272 PRESSURE: 49354500 346.388 159.097 125.825 159.097 -42.1195 -220.787 125.825 -220.787 -569.419 GPRESSURE: 49354500 304.616 155.564 65.9591 220.986 1.58052 -199.242 -83.7573 -365.616 -531.848 PRESSAVG: 49354500 -35.5417 -44.2304 36.586 -44.2304 -3.79596 29.5307 36.586 29.5307 49.937 GPRESSAVG: 49354500 -37.4613 -46.9115 37.1484 -43.5594 -2.27346 29.8445 35.795 27.41 50.9182 TIMING: 49354500 CPU: 58307.3, 0.00845712/step Wall: 58307.3, 0.00845712/step, 1.51641 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49354500 1892.2478 10306.4222 6889.5433 91.0300 -67953.4164 -536.9446 0.0000 0.0000 21773.1721 -27537.9457 307.7352 -49311.1178 -27376.3242 309.5935 -88.3835 -75.2170 310396.7959 3.5331 3.7278 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 -330.919 136.453 -12.0332 136.453 -469.046 40.7338 -12.0332 40.7338 -590.084 GPRESSURE: 49355000 -190.893 -11.1782 -105.336 47.5245 -526.221 -43.9726 92.8386 -173.376 -572.348 PRESSAVG: 49355000 -58.0789 -16.4156 14.415 -16.4156 26.1491 -53.3174 14.415 -53.3174 15.5109 GPRESSAVG: 49355000 -58.5519 -15.7865 14.3177 -17.9721 26.9071 -53.553 16.346 -56.2347 14.2255 TIMING: 49355000 CPU: 58311.5, 0.00845005/step Wall: 58311.5, 0.00845005/step, 1.51397 hours remaining, 3882.019531 MB of memory 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 1885.8969 10252.6102 6875.8578 76.3425 -67881.8983 -593.6443 0.0000 0.0000 21826.6973 -27558.1379 308.4917 -49384.8352 -27385.8456 309.4114 -463.3495 -429.8204 311313.1781 -5.4730 -5.8064 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49355000 LDB: ============= START OF LOAD BALANCING ============== 58314.3 LDB: ============== END OF LOAD BALANCING =============== 58314.3 LDB: =============== DONE WITH MIGRATION ================ 58314.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58314.7 LDB: Largest compute 3088 load 0.040909 is 13.6% of average load 0.300817 LDB: Average compute 0.010258 is 3.4% of average load 0.300817 LDB: TIME 58314.7 LOAD: AVG 0.300817 MAX 0.334924 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58314.7 LOAD: AVG 0.300817 MAX 0.334924 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58314.7 LOAD: AVG 0.300817 MAX 0.316661 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58314.7 LDB: =============== DONE WITH MIGRATION ================ 58314.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49355500 291.712 -16.2958 -36.6109 -16.2958 177.459 381.427 -36.6109 381.427 -139.677 GPRESSURE: 49355500 276.119 15.7811 -265.271 -154.099 164.45 328.013 144.755 370.095 -86.0184 PRESSAVG: 49355500 -49.9213 -76.7744 17.2853 -76.7744 67.1343 -26.6583 17.2853 -26.6583 -0.795292 GPRESSAVG: 49355500 -51.423 -75.6614 16.8786 -77.5135 67.099 -25.6243 16.8786 -27.5401 -0.678704 TIMING: 49355500 CPU: 58315.8, 0.0085291/step Wall: 58315.8, 0.0085291/step, 1.52695 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49355500 1827.3845 10452.4108 6820.9131 80.4919 -68025.7896 -523.9558 0.0000 0.0000 21949.3283 -27419.2167 310.2250 -49368.5451 -27248.2152 309.2852 109.8314 118.1837 310557.7770 5.4726 4.9991 PRESSURE: 49356000 -629.292 299.981 -113.349 299.981 -403.607 -25.3472 -113.349 -25.3472 -662.522 GPRESSURE: 49356000 -491.458 289.315 -32.6505 480.095 -443.283 -22.9193 -252.9 125.19 -656.543 PRESSAVG: 49356000 -47.4418 -73.3555 -54.9851 -73.3555 59.2684 -22.7216 -54.9851 -22.7216 -5.15566 GPRESSAVG: 49356000 -45.0287 -72.2024 -57.9138 -73.1217 59.9913 -24.6306 -53.0098 -21.8506 -6.20743 TIMING: 49356000 CPU: 58320, 0.00839044/step Wall: 58320, 0.00839044/step, 1.50096 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49356000 1871.2807 10255.4910 6872.2730 75.1428 -67672.5969 -914.7242 0.0000 0.0000 22027.9072 -27485.2263 311.3356 -49513.1336 -27316.9419 309.8785 -565.1401 -530.4280 311220.8252 2.2237 2.9184 PRESSURE: 49356500 441.759 290.078 -245.288 290.078 -55.1605 -203.932 -245.288 -203.932 613.155 GPRESSURE: 49356500 475.854 240.252 -264.004 275.007 91.0841 -105.901 -298.417 34.7549 545.968 PRESSAVG: 49356500 10.639 -14.7747 20.4604 -14.7747 -10.7851 -42.0195 20.4604 -42.0195 -27.3087 GPRESSAVG: 49356500 11.371 -13.3771 23.3357 -15.7106 -10.7344 -40.2065 18.6347 -42.5334 -25.7754 TIMING: 49356500 CPU: 58324.1, 0.00839018/step Wall: 58324.1, 0.00839018/step, 1.49975 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49356500 1836.6056 10345.6336 6824.1495 75.9910 -67790.6025 -493.9527 0.0000 0.0000 21850.4618 -27351.7138 308.8276 -49202.1756 -27177.0463 309.0592 333.2509 370.9688 309788.3479 -9.1516 -8.3796 LDB: ============= START OF LOAD BALANCING ============== 58327.8 LDB: ============== END OF LOAD BALANCING =============== 58327.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58327.8 LDB: ============= START OF LOAD BALANCING ============== 58328.1 LDB: Largest compute 1194 load 0.040110 is 13.3% of average load 0.300658 LDB: Average compute 0.010267 is 3.4% of average load 0.300658 LDB: TIME 58328.1 LOAD: AVG 0.300658 MAX 0.32477 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58328.1 LOAD: AVG 0.300658 MAX 0.32477 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58328.1 LOAD: AVG 0.300658 MAX 0.31664 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58328.1 LDB: =============== DONE WITH MIGRATION ================ 58328.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49357000 204.951 -148.389 -45.0442 -148.389 -345.821 26.6934 -45.0442 26.6934 -283.679 GPRESSURE: 49357000 206.181 -97.6234 -11.1161 -93.3468 -183.722 11.4499 78.6651 -38.3632 -351.719 PRESSAVG: 49357000 -26.8874 -9.51117 -8.83077 -9.51117 44.1075 -30.9402 -8.83077 -30.9402 4.70033 GPRESSAVG: 49357000 -28.6636 -11.6989 -9.79826 -11.257 43.5389 -29.135 -9.95338 -32.2404 7.71623 TIMING: 49357000 CPU: 58328.4, 0.00844717/step Wall: 58328.4, 0.00844717/step, 1.50876 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49357000 1897.3012 10265.5768 6832.7539 83.1028 -67949.7843 -500.4475 0.0000 0.0000 21913.8871 -27457.6100 309.7240 -49371.4971 -27279.2119 309.6250 -141.5165 -109.7536 309499.8602 7.3068 7.5305 PRESSURE: 49357500 -242.405 -2.16007 -141.387 -2.16007 81.3594 50.6282 -141.387 50.6282 -118.044 GPRESSURE: 49357500 -252.4 -36.5204 -147.445 1.82567 150.467 69.4961 -242.301 -173.93 -105.496 PRESSAVG: 49357500 -65.1194 -60.0036 21.7778 -60.0036 32.5736 -55.2429 21.7778 -55.2429 -3.25577 GPRESSAVG: 49357500 -64.9005 -59.1372 21.9587 -61.3029 33.7691 -56.88 21.9897 -53.328 -4.19787 TIMING: 49357500 CPU: 58332.6, 0.00837998/step Wall: 58332.6, 0.00837998/step, 1.49559 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49357500 1866.2285 10491.0822 6854.9881 89.6161 -68171.5477 -535.5276 0.0000 0.0000 21961.7791 -27443.3813 310.4009 -49405.1604 -27272.4240 309.0979 -93.0298 -69.1428 310148.8460 -11.9338 -11.7764 PRESSURE: 49358000 -140.06 534.233 -69.55 534.233 66.8659 -318.81 -69.55 -318.81 -177.042 GPRESSURE: 49358000 -55.0414 530.207 -57.7121 461.658 31.344 -372.743 -228.644 -45.0244 -97.4054 PRESSAVG: 49358000 9.32155 60.6995 49.9965 60.6995 -6.21586 -18.2054 49.9965 -18.2054 26.5885 GPRESSAVG: 49358000 11.2074 62.4719 49.5317 60.4192 -9.29925 -18.8446 50.6488 -16.0839 27.5247 TIMING: 49358000 CPU: 58336.8, 0.00842479/step Wall: 58336.8, 0.00842479/step, 1.50242 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49358000 1854.2233 10355.4120 6799.2455 97.3275 -68021.0876 -548.1909 0.0000 0.0000 22036.7004 -27426.3698 311.4598 -49463.0702 -27248.3531 310.1442 -83.4120 -40.3676 309698.4182 9.8981 9.8110 LDB: ============= START OF LOAD BALANCING ============== 58341.3 LDB: ============== END OF LOAD BALANCING =============== 58341.3 LDB: =============== DONE WITH MIGRATION ================ 58341.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58341.6 LDB: Largest compute 1194 load 0.044285 is 14.7% of average load 0.301166 LDB: Average compute 0.010295 is 3.4% of average load 0.301166 LDB: TIME 58341.6 LOAD: AVG 0.301166 MAX 0.32433 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58341.6 LOAD: AVG 0.301166 MAX 0.32433 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58341.6 LOAD: AVG 0.301166 MAX 0.316912 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58341.6 LDB: =============== DONE WITH MIGRATION ================ 58341.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49358500 43.8717 346.822 195.282 346.822 55.4582 -662.618 195.282 -662.618 368.52 GPRESSURE: 49358500 67.1792 281.501 330.152 97.0331 250.19 -705.354 161.35 -376.406 201.661 PRESSAVG: 49358500 11.239 42.4505 18.2248 42.4505 32.9584 3.99554 18.2248 3.99554 0.524218 GPRESSAVG: 49358500 9.25475 41.2428 19.0642 42.3197 32.6446 4.22388 16.5523 3.68087 -0.123992 TIMING: 49358500 CPU: 58341, 0.00842918/step Wall: 58341, 0.00842918/step, 1.50203 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49358500 1905.4659 10455.9529 6851.3068 91.8890 -67754.7527 -700.5878 0.0000 0.0000 21816.8001 -27333.9257 308.3518 -49150.7258 -27160.4511 310.3340 155.9498 173.0098 311089.9659 14.9072 13.9251 PRESSURE: 49359000 -167.051 14.461 48.0943 14.461 -350.657 -52.7034 48.0943 -52.7034 65.2876 GPRESSURE: 49359000 -161.145 -144.365 35.886 23.938 -213.406 -156.62 16.0857 -186.696 18.7198 PRESSAVG: 49359000 6.58247 36.3776 13.5712 36.3776 -45.3935 -42.7628 13.5712 -42.7628 2.55076 GPRESSAVG: 49359000 7.62494 38.2124 14.4076 36.1456 -44.1931 -40.7024 15.6384 -44.8478 5.60158 TIMING: 49359000 CPU: 58345.2, 0.00845567/step Wall: 58345.2, 0.00845567/step, 1.50558 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49359000 1882.0191 10336.8529 6840.9462 77.8722 -67766.7704 -616.8713 0.0000 0.0000 21893.4340 -27352.5176 309.4350 -49245.9515 -27188.6177 310.6314 -150.8069 -118.6103 310444.0283 -12.0868 -10.3222 PRESSURE: 49359500 163.366 538.137 207.798 538.137 160.957 -85.3878 207.798 -85.3878 787.09 GPRESSURE: 49359500 316.247 670.843 111.999 621.082 69.7626 -228.756 77.6744 84.5617 686.703 PRESSAVG: 49359500 16.1245 25.2171 -77.0166 25.2171 -57.7978 -2.43206 -77.0166 -2.43206 -4.92123 GPRESSAVG: 49359500 16.2037 24.0076 -75.3841 25.7327 -58.9768 -3.83797 -76.0655 0.113072 -5.75638 TIMING: 49359500 CPU: 58349.4, 0.0083851/step Wall: 58349.4, 0.0083851/step, 1.49185 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49359500 1834.8442 10287.8872 6819.3448 82.8448 -67430.4239 -799.3372 0.0000 0.0000 22027.7468 -27177.0934 311.3333 -49204.8401 -26997.8556 310.8325 370.4712 357.5708 311483.6807 -15.5315 -16.1765 LDB: ============= START OF LOAD BALANCING ============== 58354.7 LDB: ============== END OF LOAD BALANCING =============== 58354.7 LDB: =============== DONE WITH MIGRATION ================ 58354.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58355.1 LDB: Largest compute 490 load 0.042328 is 14.1% of average load 0.299502 LDB: Average compute 0.010251 is 3.4% of average load 0.299502 LDB: TIME 58355.1 LOAD: AVG 0.299502 MAX 0.324475 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58355.1 LOAD: AVG 0.299502 MAX 0.324475 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58355.1 LOAD: AVG 0.299502 MAX 0.314747 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58355.1 LDB: =============== DONE WITH MIGRATION ================ 58355.1 Info: useSync: 1 useProxySync: 0 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 -758.222 -285.698 -86.3794 -285.698 -217.006 -30.2086 -86.3794 -30.2086 -359.427 GPRESSURE: 49360000 -505.337 -208.412 -38.9509 -455.717 -131.023 -77.0834 40.131 93.477 -631.952 PRESSAVG: 49360000 -25.2581 -13.1104 24.7968 -13.1104 -19.4488 -36.4379 24.7968 -36.4379 -0.907066 GPRESSAVG: 49360000 -26.8356 -13.1063 24.6325 -16.3545 -21.2184 -37.6649 24.938 -38.7179 -1.34955 TIMING: 49360000 CPU: 58353.6, 0.00846064/step Wall: 58353.6, 0.00846064/step, 1.50411 hours remaining, 3882.019531 MB of memory 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 1854.9814 10416.8276 6850.5932 79.2017 -67580.1500 -750.6681 0.0000 0.0000 21733.7174 -27395.4967 307.1776 -49129.2141 -27225.2245 310.7429 -444.8847 -422.7707 311841.4318 -15.2047 -16.4678 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49360000 PRESSURE: 49360500 -99.7043 392.769 147.656 392.769 -357.256 230.219 147.656 230.219 -59.754 GPRESSURE: 49360500 -20.6278 212.273 318.331 246.297 -296.858 247.873 -27.3673 102.896 -181.993 PRESSAVG: 49360500 -7.71019 2.82837 17.8305 2.82837 63.0266 -5.53337 17.8305 -5.53337 23.7349 GPRESSAVG: 49360500 -6.2956 2.15781 16.7976 5.45643 64.1329 -5.88722 17.1982 -5.44108 23.4175 TIMING: 49360500 CPU: 58357.8, 0.00839379/step Wall: 58357.8, 0.00839379/step, 1.49106 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49360500 1843.2465 10496.7530 6846.0474 85.0626 -67909.9422 -489.8567 0.0000 0.0000 21900.4386 -27228.2509 309.5340 -49128.6895 -27044.5629 310.7212 -172.2381 -166.4931 312126.3766 26.3504 27.0850 PRESSURE: 49361000 -240.601 38.4457 -345.498 38.4457 18.9979 249.043 -345.498 249.043 15.9423 GPRESSURE: 49361000 -307.055 -64.8192 -250.114 -44.6928 21.3407 300.693 -220.699 296.183 152.369 PRESSAVG: 49361000 22.4977 -7.6635 58.7419 -7.6635 28.0163 56.1992 58.7419 56.1992 16.2848 GPRESSAVG: 49361000 22.3387 -8.35804 58.7768 -8.24953 26.2416 54.5041 58.5237 56.0984 18.2398 TIMING: 49361000 CPU: 58362.1, 0.00843565/step Wall: 58362.1, 0.00843565/step, 1.49733 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49361000 1901.4172 10389.7543 6834.9331 82.1924 -67814.6132 -623.7980 0.0000 0.0000 22033.3782 -27196.7361 311.4129 -49230.1143 -27022.4856 311.3618 -68.5537 -44.4484 310990.8143 22.2663 22.2734 PRESSURE: 49361500 253.075 -97.3696 195.406 -97.3696 234.849 92.4007 195.406 92.4007 -135.749 GPRESSURE: 49361500 78.5377 -74.5021 294.457 -23.0931 397.122 30.9263 336.888 343.916 -82.2479 PRESSAVG: 49361500 5.04266 -22.0499 -10.5925 -22.0499 -47.7342 -67.4258 -10.5925 -67.4258 -6.45831 GPRESSAVG: 49361500 4.56 -22.2528 -11.2388 -19.7162 -44.7135 -66.919 -9.93433 -68.2456 -5.416 TIMING: 49361500 CPU: 58366.3, 0.00842931/step Wall: 58366.3, 0.00842931/step, 1.49503 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49361500 1887.7357 10451.8232 6786.2896 84.3475 -67788.7761 -778.1669 0.0000 0.0000 22065.1814 -27291.5657 311.8624 -49356.7471 -27121.8462 311.3907 117.3917 131.1374 310436.9589 -16.3833 -15.1898 LDB: ============= START OF LOAD BALANCING ============== 58368.2 LDB: ============== END OF LOAD BALANCING =============== 58368.2 LDB: =============== DONE WITH MIGRATION ================ 58368.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58368.6 LDB: Largest compute 2942 load 0.043156 is 14.4% of average load 0.300193 LDB: Average compute 0.010270 is 3.4% of average load 0.300193 LDB: TIME 58368.6 LOAD: AVG 0.300193 MAX 0.33021 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58368.6 LOAD: AVG 0.300193 MAX 0.33021 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58368.6 LOAD: AVG 0.300193 MAX 0.316219 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58368.6 LDB: =============== DONE WITH MIGRATION ================ 58368.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49362000 148.315 220.122 103.434 220.122 36.1658 -453.496 103.434 -453.496 881.019 GPRESSURE: 49362000 292.945 110.924 -18.0739 92.0394 57.8886 -517.958 137.315 -222.71 758.373 PRESSAVG: 49362000 -18.7004 -22.2796 55.0474 -22.2796 60.5044 -7.36638 55.0474 -7.36638 18.1341 GPRESSAVG: 49362000 -15.6264 -23.8986 57.2624 -23.7235 58.9873 -7.76461 54.788 -6.10187 19.995 TIMING: 49362000 CPU: 58370.5, 0.00844934/step Wall: 58370.5, 0.00844934/step, 1.49741 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49362000 1830.6414 10399.3694 6814.4765 89.0673 -67670.6774 -655.5055 0.0000 0.0000 22039.8858 -27152.7426 311.5049 -49192.6284 -26989.2820 310.7746 355.1665 369.7356 310800.9624 19.9794 21.1186 PRESSURE: 49362500 -151.429 574.288 -38.3503 574.288 -342.493 -321.113 -38.3503 -321.113 -330.202 GPRESSURE: 49362500 -252.392 520.625 83.5263 440.224 -125.646 -330.856 -218.025 -252.694 -395.636 PRESSAVG: 49362500 98.3138 16.9087 49.0405 16.9087 -58.7692 20.2043 49.0405 20.2043 -8.23137 GPRESSAVG: 49362500 95.1855 14.3659 47.3125 17.9472 -56.8179 19.8022 49.7127 20.8491 -7.99694 TIMING: 49362500 CPU: 58374.7, 0.00838741/step Wall: 58374.7, 0.00838741/step, 1.48527 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49362500 1845.9285 10332.7587 6862.6333 95.4660 -67464.2396 -823.2938 0.0000 0.0000 21917.4062 -27233.3406 309.7738 -49150.7468 -27060.9684 310.2580 -274.7081 -257.8914 310839.1030 10.4377 10.1235 PRESSURE: 49363000 -636.214 -4.07 -15.4289 -4.07 393.077 -124.434 -15.4289 -124.434 -16.6855 GPRESSURE: 49363000 -690.813 -94.3827 -56.2042 26.6942 403.464 -197.552 -25.7521 -20.9836 101.126 PRESSAVG: 49363000 -32.143 41.6176 -14.417 41.6176 23.9334 -21.2938 -14.417 -21.2938 -1.63185 GPRESSAVG: 49363000 -33.563 44.5358 -14.6569 41.6079 24.2528 -22.9338 -14.5269 -23.5693 -2.67513 TIMING: 49363000 CPU: 58378.9, 0.00839452/step Wall: 58378.9, 0.00839452/step, 1.48536 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49363000 1866.7745 10347.5253 6804.6868 91.0625 -67959.1193 -460.2779 0.0000 0.0000 21820.0217 -27489.3265 308.3974 -49309.3482 -27319.8724 310.2966 -86.6074 -62.0744 310737.5293 -3.2805 -3.9951 LDB: ============= START OF LOAD BALANCING ============== 58381.7 LDB: ============== END OF LOAD BALANCING =============== 58381.7 LDB: =============== DONE WITH MIGRATION ================ 58381.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58382 LDB: Largest compute 2942 load 0.045137 is 15.0% of average load 0.300204 LDB: Average compute 0.010251 is 3.4% of average load 0.300204 LDB: TIME 58382 LOAD: AVG 0.300204 MAX 0.323029 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58382 LOAD: AVG 0.300204 MAX 0.323029 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58382 LOAD: AVG 0.300204 MAX 0.316507 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58382 LDB: =============== DONE WITH MIGRATION ================ 58382 Info: useSync: 1 useProxySync: 0 PRESSURE: 49363500 -505.383 -283.33 -110.981 -283.33 -254.793 -0.914324 -110.981 -0.914324 -240.46 GPRESSURE: 49363500 -488.701 -147.83 -216.895 -323.045 -179.891 23.3364 79.9138 -304.992 -282.727 PRESSAVG: 49363500 -5.26502 18.2201 54.9418 18.2201 12.3741 -5.51245 54.9418 -5.51245 17.8431 GPRESSAVG: 49363500 -5.43918 17.6832 55.4427 17.4893 10.9768 -3.66178 53.2689 -6.47858 16.7591 TIMING: 49363500 CPU: 58383.1, 0.00846205/step Wall: 58383.1, 0.00846205/step, 1.49614 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49363500 1848.4508 10323.7932 6826.2656 78.5815 -67803.4314 -584.8096 0.0000 0.0000 22038.5804 -27272.5696 311.4864 -49311.1500 -27104.0892 309.2726 -333.5453 -317.1063 311380.0894 8.3174 7.4322 PRESSURE: 49364000 369.176 -16.4931 58.8833 -16.4931 -200.123 -10.0815 58.8833 -10.0815 -866.551 GPRESSURE: 49364000 271.073 126.847 140.474 -281.554 -309.472 -158.545 -63.563 -117.66 -638.932 PRESSAVG: 49364000 0.0776445 -13.1662 30.1232 -13.1662 18.9755 -34.5726 30.1232 -34.5726 13.6344 GPRESSAVG: 49364000 1.24187 -14.4326 28.3342 -12.5777 18.1263 -33.894 31.1866 -34.9604 14.5444 TIMING: 49364000 CPU: 58387.3, 0.00835812/step Wall: 58387.3, 0.00835812/step, 1.4766 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49364000 1823.4427 10262.8974 6849.5531 79.1060 -67809.1708 -608.1255 0.0000 0.0000 21968.8812 -27433.4159 310.5013 -49402.2971 -27259.5299 310.2948 -232.4995 -225.7769 311612.3912 10.8959 11.3042 PRESSURE: 49364500 -217.486 -20.9381 -22.8769 -20.9381 445.916 -252.618 -22.8769 -252.618 262.4 GPRESSURE: 49364500 81.1645 85.168 -15.1015 -208.349 349.749 -234.586 169.93 -433.917 269.273 PRESSAVG: 49364500 6.13307 -12.9141 47.4607 -12.9141 26.2425 -92.9886 47.4607 -92.9886 -10.0797 GPRESSAVG: 49364500 4.71017 -13.4938 48.1728 -11.3009 26.994 -93.9034 51.1847 -93.8201 -11.6718 TIMING: 49364500 CPU: 58391.5, 0.00844067/step Wall: 58391.5, 0.00844067/step, 1.49001 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49364500 1828.2745 10238.8235 6859.6636 94.4234 -67476.1689 -781.5836 0.0000 0.0000 21951.2730 -27285.2946 310.2524 -49236.5675 -27119.2375 309.4417 163.6101 233.3957 310670.0583 7.4319 6.6774 LDB: ============= START OF LOAD BALANCING ============== 58395.2 LDB: ============== END OF LOAD BALANCING =============== 58395.2 LDB: =============== DONE WITH MIGRATION ================ 58395.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58395.5 LDB: Largest compute 128 load 0.043204 is 14.4% of average load 0.300838 LDB: Average compute 0.010274 is 3.4% of average load 0.300838 LDB: TIME 58395.5 LOAD: AVG 0.300838 MAX 0.332632 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58395.5 LOAD: AVG 0.300838 MAX 0.332632 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58395.5 LOAD: AVG 0.300838 MAX 0.317208 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58395.5 LDB: =============== DONE WITH MIGRATION ================ 58395.5 Info: useSync: 1 useProxySync: 0 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 -776.029 -50.6545 401.059 -50.6545 -616.466 48.3443 401.059 48.3443 298.295 GPRESSURE: 49365000 -659.901 -51.8377 317.499 82.5063 -581.039 102.134 313.913 14.9216 221.548 PRESSAVG: 49365000 -56.6212 6.36315 34.3064 6.36315 80.5113 -68.4153 34.3064 -68.4153 20.3951 GPRESSAVG: 49365000 -58.9656 6.7303 33.3319 4.07985 80.2208 -70.2546 34.0736 -67.8801 19.736 TIMING: 49365000 CPU: 58395.8, 0.00847381/step Wall: 58395.8, 0.00847381/step, 1.49469 hours remaining, 3882.019531 MB of memory 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 1876.3110 10394.6380 6867.7320 88.9928 -67788.2377 -665.7324 0.0000 0.0000 21795.9348 -27430.3615 308.0569 -49226.2963 -27253.1226 310.6011 -364.7332 -339.7973 310960.7490 14.7617 13.6637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49365000 PRESSURE: 49365500 418.176 58.0205 217.445 58.0205 -29.3073 31.6995 217.445 31.6995 132.038 GPRESSURE: 49365500 302.081 116.76 356.943 88.3144 165.33 82.5601 219.635 -39.7205 116.862 PRESSAVG: 49365500 -86.8818 21.4262 38.8919 21.4262 39.7063 -20.591 38.8919 -20.591 -18.8182 GPRESSAVG: 49365500 -88.5739 20.2169 39.1434 22.4576 41.0059 -21.6814 37.9917 -21.3261 -18.7628 TIMING: 49365500 CPU: 58400, 0.0084271/step Wall: 58400, 0.0084271/step, 1.48528 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49365500 1897.9572 10347.9719 6823.7218 81.9598 -67905.5501 -400.8611 0.0000 0.0000 21861.0161 -27293.7843 308.9768 -49154.8004 -27117.0714 310.3834 173.6357 194.7575 309548.2929 -21.9979 -22.1103 PRESSURE: 49366000 -428.274 -196.373 -99.215 -196.373 -572.743 -72.8008 -99.215 -72.8008 174.661 GPRESSURE: 49366000 -459.535 -105.958 29.4381 -180.373 -463.028 4.06875 21.2099 -170.811 145.866 PRESSAVG: 49366000 -69.3597 2.76358 43.5923 2.76358 44.7714 9.11041 43.5923 9.11041 16.2901 GPRESSAVG: 49366000 -69.8591 4.64616 46.427 3.02687 44.7395 8.26056 42.4907 8.48072 16.9541 TIMING: 49366000 CPU: 58404.1, 0.00834344/step Wall: 58404.1, 0.00834344/step, 1.46937 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49366000 1829.7852 10354.3695 6848.3486 93.0108 -67612.0168 -693.5285 0.0000 0.0000 22061.9777 -27118.0535 311.8171 -49180.0312 -26936.3688 311.4616 -275.4520 -258.8989 311164.5597 -2.7661 -2.7218 LDB: ============= START OF LOAD BALANCING ============== 58408.6 LDB: ============== END OF LOAD BALANCING =============== 58408.6 LDB: =============== DONE WITH MIGRATION ================ 58408.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58408.9 LDB: Largest compute 1282 load 0.041288 is 13.7% of average load 0.300305 LDB: Average compute 0.010242 is 3.4% of average load 0.300305 LDB: TIME 58408.9 LOAD: AVG 0.300305 MAX 0.32381 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58408.9 LOAD: AVG 0.300305 MAX 0.32381 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58408.9 LOAD: AVG 0.300305 MAX 0.316352 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58408.9 LDB: =============== DONE WITH MIGRATION ================ 58408.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49366500 299.184 -117.588 -49.4449 -117.588 -471.349 -414.905 -49.4449 -414.905 109.929 GPRESSURE: 49366500 303.238 -279.793 -15.1028 -346.918 -378.609 -140.256 -126.562 -468.554 62.8547 PRESSAVG: 49366500 -24.2112 -57.7992 -6.60096 -57.7992 9.06846 -24.7528 -6.60096 -24.7528 12.2702 GPRESSAVG: 49366500 -25.6975 -58.4113 -7.44487 -58.8457 10.9278 -20.3936 -5.55092 -21.7047 12.9965 TIMING: 49366500 CPU: 58408.3, 0.00836024/step Wall: 58408.3, 0.00836024/step, 1.47117 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49366500 1901.4797 10274.0355 6797.6052 82.5416 -67966.1922 -475.1268 0.0000 0.0000 22098.5172 -27287.1399 312.3335 -49385.6570 -27110.9991 311.0574 -20.7455 -4.1722 309910.2785 -0.9575 -0.5911 PRESSURE: 49367000 -721.499 31.9249 -18.5267 31.9249 -676.724 -150.31 -18.5267 -150.31 -124.318 GPRESSURE: 49367000 -616.872 11.825 -265.117 -143.275 -757.803 21.7798 -67.4375 -51.8158 -85.271 PRESSAVG: 49367000 53.2655 -3.56581 90.2653 -3.56581 -37.3361 -43.5894 90.2653 -43.5894 -12.3832 GPRESSAVG: 49367000 52.2982 -4.51283 89.3147 -3.20583 -38.3673 -45.173 92.1995 -44.1573 -11.7904 TIMING: 49367000 CPU: 58412.5, 0.00840285/step Wall: 58412.5, 0.00840285/step, 1.4775 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49367000 1842.7064 10423.0358 6849.0094 89.9923 -67898.6866 -728.3533 0.0000 0.0000 21929.5613 -27492.7347 309.9456 -49422.2960 -27317.0667 309.8806 -507.5136 -486.6487 311088.9590 1.1821 0.7135 PRESSURE: 49367500 -565.135 -55.8367 226.787 -55.8367 -342.471 162.181 226.787 162.181 -677.886 GPRESSURE: 49367500 -535.544 -138.255 144.051 -16.0441 -304.732 138.285 1.30326 199.968 -673.538 PRESSAVG: 49367500 -21.1145 -30.1993 13.9476 -30.1993 16.4109 1.45464 13.9476 1.45464 -9.70141 GPRESSAVG: 49367500 -19.7645 -28.0991 16.1639 -30.0677 16.3776 1.98209 13.3286 -0.217132 -11.5965 TIMING: 49367500 CPU: 58416.7, 0.00834848/step Wall: 58416.7, 0.00834848/step, 1.46678 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49367500 1909.4951 10364.3222 6815.2617 78.7099 -67839.0565 -731.1280 0.0000 0.0000 21828.1136 -27574.2820 308.5117 -49402.3956 -27399.4853 309.3438 -528.4973 -504.6047 310358.3146 -4.8017 -4.9945 LDB: ============= START OF LOAD BALANCING ============== 58422 LDB: ============== END OF LOAD BALANCING =============== 58422 LDB: =============== DONE WITH MIGRATION ================ 58422.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58422.4 LDB: Largest compute 1194 load 0.039728 is 13.3% of average load 0.299398 LDB: Average compute 0.010245 is 3.4% of average load 0.299398 LDB: TIME 58422.4 LOAD: AVG 0.299398 MAX 0.327244 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58422.4 LOAD: AVG 0.299398 MAX 0.327244 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58422.4 LOAD: AVG 0.299398 MAX 0.315337 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58422.4 LDB: =============== DONE WITH MIGRATION ================ 58422.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49368000 -275.629 -443.776 321.408 -443.776 308.698 348.692 321.408 348.692 196.833 GPRESSURE: 49368000 -82.6396 -462.794 89.2646 -524.1 239.164 248.356 523.359 44.0462 175.709 PRESSAVG: 49368000 15.5157 -30.4923 -21.0907 -30.4923 27.3546 16.5379 -21.0907 16.5379 16.9228 GPRESSAVG: 49368000 12.6896 -33.8052 -23.1556 -26.5458 26.4218 16.7139 -18.5793 18.8389 16.7567 TIMING: 49368000 CPU: 58420.9, 0.00847535/step Wall: 58420.9, 0.00847535/step, 1.48789 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49368000 1912.2666 10176.0355 6872.6029 76.1098 -67984.3532 -414.9684 0.0000 0.0000 21835.7936 -27526.5131 308.6203 -49362.3067 -27357.2828 308.7488 76.6342 110.7445 311130.4447 19.9310 18.6227 PRESSURE: 49368500 -172.379 11.6607 -186.7 11.6607 386.618 438.923 -186.7 438.923 -309.213 GPRESSURE: 49368500 81.6528 62.7746 -216.11 236.872 219.988 376.922 -142.611 153.991 -345.343 PRESSAVG: 49368500 -13.0818 -42.3659 -49.9277 -42.3659 -18.266 46.4045 -49.9277 46.4045 11.3865 GPRESSAVG: 49368500 -11.9413 -42.0834 -47.9313 -41.4818 -19.2047 47.2173 -48.7221 44.59 10.1782 TIMING: 49368500 CPU: 58425.1, 0.00839165/step Wall: 58425.1, 0.00839165/step, 1.47203 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49368500 1890.1422 10481.5552 6839.1980 76.3111 -67888.5526 -490.3828 0.0000 0.0000 21920.5685 -27171.1603 309.8185 -49091.7289 -27004.8041 310.3386 -31.6580 -14.5675 312818.2291 -6.6538 -6.9893 PRESSURE: 49369000 27.0429 172.132 -188.645 172.132 10.9774 73.927 -188.645 73.927 -749.198 GPRESSURE: 49369000 -85.8368 68.1735 -44.3376 176.945 -2.06363 98.484 -32.0766 101.749 -647.549 PRESSAVG: 49369000 -35.6396 9.54079 -34.4702 9.54079 4.3208 -64.2951 -34.4702 -64.2951 14.0143 GPRESSAVG: 49369000 -36.3399 10.7837 -34.2962 8.81593 4.37158 -63.7446 -34.3315 -61.9611 13.2119 TIMING: 49369000 CPU: 58429.3, 0.00840334/step Wall: 58429.3, 0.00840335/step, 1.47292 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49369000 1843.3292 10363.9216 6907.8938 83.0199 -68096.6612 -496.6762 0.0000 0.0000 21977.6124 -27417.5605 310.6247 -49395.1729 -27239.7152 310.7537 -237.0592 -245.1497 311767.2844 -5.7682 -6.2521 PRESSURE: 49369500 40.9346 -102.413 -147.474 -102.413 -381.664 291.025 -147.474 291.025 -59.272 GPRESSURE: 49369500 126.053 -390.18 -41.8737 -135.958 -343.482 124.275 -95.7356 209.231 -102.601 PRESSAVG: 49369500 38.0874 -58.3776 27.4856 -58.3776 -35.3965 -4.83795 27.4856 -4.83795 -24.9725 GPRESSAVG: 49369500 37.2869 -58.966 29.5479 -58.7523 -36.1944 -5.03358 28.1347 -5.86035 -24.5694 TIMING: 49369500 CPU: 58433.5, 0.00842907/step Wall: 58433.5, 0.00842907/step, 1.47626 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49369500 1855.4708 10220.5158 6859.2286 81.3235 -67834.6486 -536.0919 0.0000 0.0000 22018.2148 -27335.9870 311.1986 -49354.2018 -27159.7076 309.7265 -133.3337 -106.6767 310865.2032 -7.4272 -7.8256 LDB: ============= START OF LOAD BALANCING ============== 58435.5 LDB: ============== END OF LOAD BALANCING =============== 58435.5 LDB: =============== DONE WITH MIGRATION ================ 58435.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58435.8 LDB: Largest compute 128 load 0.041985 is 14.1% of average load 0.298380 LDB: Average compute 0.010231 is 3.4% of average load 0.298380 LDB: TIME 58435.9 LOAD: AVG 0.29838 MAX 0.32404 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58435.9 LOAD: AVG 0.29838 MAX 0.32404 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58435.9 LOAD: AVG 0.29838 MAX 0.314359 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58435.9 LDB: =============== DONE WITH MIGRATION ================ 58435.9 Info: useSync: 1 useProxySync: 0 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 183.264 60.1618 55.6079 60.1618 -367.296 -233.963 55.6079 -233.963 -175.832 GPRESSURE: 49370000 119.64 90.0648 63.8715 47.6411 -396.55 -297.918 -30.0829 94.3121 -9.96786 PRESSAVG: 49370000 9.49998 -15.7939 -56.5663 -15.7939 -61.9435 49.1678 -56.5663 49.1678 1.6586 GPRESSAVG: 49370000 9.42896 -14.807 -56.9672 -15.5092 -61.7031 50.4517 -56.111 49.307 3.83125 TIMING: 49370000 CPU: 58437.8, 0.00849414/step Wall: 58437.8, 0.00849414/step, 1.48648 hours remaining, 3882.019531 MB of memory 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 1828.4569 10369.7674 6838.7963 88.5396 -67702.0435 -829.6213 0.0000 0.0000 22077.1070 -27328.9976 312.0309 -49406.1046 -27165.5937 310.2826 -119.9548 -95.6260 310347.9745 -16.9283 -16.1476 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49370000 PRESSURE: 49370500 -132.258 62.0202 838.413 62.0202 -340.96 -114.749 838.413 -114.749 -107.828 GPRESSURE: 49370500 -54.7745 46.1735 656.27 79.0022 -368.673 -316.611 622.189 112.88 -35.0076 PRESSAVG: 49370500 35.9065 -27.8101 -45.8132 -27.8101 -14.7731 19.9197 -45.8132 19.9197 -6.98394 GPRESSAVG: 49370500 35.8282 -26.1576 -46.4406 -29.3848 -14.3705 18.1735 -45.3489 18.9307 -5.66069 TIMING: 49370500 CPU: 58442, 0.00839006/step Wall: 58442, 0.00839006/step, 1.46709 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49370500 1912.4051 10260.9220 6872.5591 80.9005 -67792.3230 -645.3626 0.0000 0.0000 21746.6941 -27564.2047 307.3610 -49310.8989 -27393.2967 308.7379 -193.6821 -152.8183 311177.5531 4.7165 5.2657 PRESSURE: 49371000 140.806 -126.537 123.303 -126.537 -962.892 118.222 123.303 118.222 -68.6337 GPRESSURE: 49371000 232.732 -164.884 180.018 -97.6832 -714.246 186.613 228.515 184.483 -305.33 PRESSAVG: 49371000 62.7597 -26.7212 -34.1671 -26.7212 -46.8985 6.41768 -34.1671 6.41768 20.8423 GPRESSAVG: 49371000 61.2116 -27.6458 -32.9371 -24.2594 -46.4315 5.88524 -35.6218 4.60776 20.9904 TIMING: 49371000 CPU: 58446.2, 0.00837235/step Wall: 58446.2, 0.00837235/step, 1.46284 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49371000 1862.1868 10263.5640 6856.4484 77.2826 -67898.0187 -477.0912 0.0000 0.0000 21959.7905 -27355.8375 310.3728 -49315.6280 -27180.8717 309.3508 -296.9066 -262.2812 310476.3558 12.2345 11.9235 LDB: ============= START OF LOAD BALANCING ============== 58449 LDB: ============== END OF LOAD BALANCING =============== 58449 LDB: =============== DONE WITH MIGRATION ================ 58449 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58449.3 LDB: Largest compute 2942 load 0.045376 is 15.2% of average load 0.299332 LDB: Average compute 0.010272 is 3.4% of average load 0.299332 LDB: TIME 58449.3 LOAD: AVG 0.299332 MAX 0.318452 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58449.3 LOAD: AVG 0.299332 MAX 0.318452 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58449.3 LOAD: AVG 0.299332 MAX 0.315749 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58449.3 LDB: =============== DONE WITH MIGRATION ================ 58449.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49371500 94.9052 137.222 42.4882 137.222 -68.8053 202.5 42.4882 202.5 -488.036 GPRESSURE: 49371500 120.223 157.652 134.413 216.367 -124.077 188.136 24.8209 13.1044 -362.889 PRESSAVG: 49371500 94.3488 -6.10373 61.1947 -6.10373 -3.19601 1.77827 61.1947 1.77827 17.3823 GPRESSAVG: 49371500 92.7595 -4.85237 61.127 -6.47077 -2.70015 -1.07718 62.342 1.29447 16.4558 TIMING: 49371500 CPU: 58450.4, 0.00844687/step Wall: 58450.4, 0.00844687/step, 1.47468 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49371500 1880.1925 10286.4795 6797.1203 74.8226 -67514.8650 -626.4213 0.0000 0.0000 22056.4778 -27046.1935 311.7394 -49102.6713 -26872.8915 310.1077 -153.9789 -122.2476 311957.2194 36.1784 35.5050 PRESSURE: 49372000 -480.451 -83.9473 -253.358 -83.9473 -293.352 217.013 -253.358 217.013 237.899 GPRESSURE: 49372000 -477.592 -212.712 -311.137 -179.208 -257.231 219.359 -478.279 -43.6643 341.32 PRESSAVG: 49372000 53.9901 0.584726 -10.3898 0.584726 -16.0565 60.1745 -10.3898 60.1745 -4.23141 GPRESSAVG: 49372000 53.717 -0.685112 -12.1674 1.43196 -13.8287 61.3405 -12.5283 62.6757 -5.21995 TIMING: 49372000 CPU: 58454.6, 0.00840897/step Wall: 58454.6, 0.00840897/step, 1.4669 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49372000 1801.9051 10316.3713 6799.3567 77.7413 -67537.6602 -762.6603 0.0000 0.0000 22209.9596 -27094.9864 313.9086 -49304.9460 -26925.6637 311.3597 -178.6350 -131.1680 311369.2233 11.2341 11.5561 PRESSURE: 49372500 496.224 457.299 258.968 457.299 -174.559 54.2049 258.968 54.2049 80.2516 GPRESSURE: 49372500 280.857 269.162 248.455 288.995 -27.0211 58.0067 229.782 151.956 164.497 PRESSAVG: 49372500 59.9746 2.94803 27.5535 2.94803 -20.8299 20.1698 27.5535 20.1698 4.8895 GPRESSAVG: 49372500 57.9834 3.78192 26.9851 3.21973 -20.2165 20.7173 26.6295 20.1315 6.01287 TIMING: 49372500 CPU: 58458.9, 0.00851117/step Wall: 58458.9, 0.00851117/step, 1.48354 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49372500 1874.4217 10322.7672 6807.8332 84.5986 -67399.6508 -770.3960 0.0000 0.0000 22061.4629 -27018.9632 311.8098 -49080.4261 -26848.7441 312.1572 133.9723 139.4442 311260.0876 14.6781 14.5933 LDB: ============= START OF LOAD BALANCING ============== 58462.6 LDB: ============== END OF LOAD BALANCING =============== 58462.6 LDB: =============== DONE WITH MIGRATION ================ 58462.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58462.9 LDB: Largest compute 128 load 0.045735 is 15.3% of average load 0.299346 LDB: Average compute 0.010256 is 3.4% of average load 0.299346 LDB: TIME 58462.9 LOAD: AVG 0.299346 MAX 0.326431 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58462.9 LOAD: AVG 0.299346 MAX 0.326431 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58462.9 LOAD: AVG 0.299346 MAX 0.315675 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58462.9 LDB: =============== DONE WITH MIGRATION ================ 58462.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49373000 -174.979 45.886 -216.281 45.886 -190.89 -155.136 -216.281 -155.136 -590.059 GPRESSURE: 49373000 -228.676 -63.9968 -267.054 -90.0577 -96.6302 -129.481 -127.859 -268.008 -531.62 PRESSAVG: 49373000 8.44902 -18.9432 58.5642 -18.9432 2.77794 28.9434 58.5642 28.9434 -8.98938 GPRESSAVG: 49373000 7.95959 -16.5563 56.7061 -18.5141 3.25359 29.8888 59.5697 26.2038 -8.37244 TIMING: 49373000 CPU: 58463.1, 0.00855103/step Wall: 58463.1, 0.00855104/step, 1.48931 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49373000 1868.9677 10234.0415 6805.7773 85.1547 -67586.0592 -681.7467 0.0000 0.0000 21842.1183 -27431.7463 308.7097 -49273.8646 -27254.4386 311.0548 -318.6427 -285.6422 310998.2720 0.7459 0.9469 PRESSURE: 49373500 -97.0646 81.6217 365.365 81.6217 -233.719 130.261 365.365 130.261 -444.231 GPRESSURE: 49373500 20.7773 102.16 429.004 -161.916 -419.735 265.917 277.354 193.266 -298.403 PRESSAVG: 49373500 26.8537 -43.0714 76.2904 -43.0714 -48.3238 -19.9058 76.2904 -19.9058 34.4588 GPRESSAVG: 49373500 27.1667 -43.4809 76.764 -42.9488 -47.4945 -21.5312 76.8198 -16.4945 33.2236 TIMING: 49373500 CPU: 58467.3, 0.00840218/step Wall: 58467.3, 0.00840218/step, 1.46221 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49373500 1875.3213 10249.6848 6827.5224 87.2426 -67604.6435 -838.6158 0.0000 0.0000 21869.9925 -27533.4958 309.1036 -49403.4883 -27360.7082 308.5640 -258.3382 -232.4536 309608.2537 4.3296 4.2986 PRESSURE: 49374000 178.276 99.7093 77.9627 99.7093 -227.736 -63.9721 77.9627 -63.9721 -781.857 GPRESSURE: 49374000 249.671 123.479 138.276 175.023 -280.833 -230.069 59.391 116.245 -688.307 PRESSAVG: 49374000 21.9984 -27.6605 16.851 -27.6605 -17.2421 -6.98521 16.851 -6.98521 15.2247 GPRESSAVG: 49374000 21.3904 -29.8124 16.8373 -25.4187 -19.1828 -6.94885 16.1501 -8.10843 14.2194 TIMING: 49374000 CPU: 58471.6, 0.00846512/step Wall: 58471.6, 0.00846512/step, 1.47199 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49374000 1865.7586 10382.5182 6824.6749 83.3917 -67603.1588 -803.6673 0.0000 0.0000 21721.2450 -27529.2378 307.0013 -49250.4828 -27358.8042 309.0713 -277.1055 -239.8231 310844.4248 6.6604 5.4757 LDB: ============= START OF LOAD BALANCING ============== 58476.1 LDB: ============== END OF LOAD BALANCING =============== 58476.1 LDB: =============== DONE WITH MIGRATION ================ 58476.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58476.4 LDB: Largest compute 2942 load 0.044639 is 14.9% of average load 0.300577 LDB: Average compute 0.010275 is 3.4% of average load 0.300577 LDB: TIME 58476.4 LOAD: AVG 0.300577 MAX 0.32654 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58476.4 LOAD: AVG 0.300577 MAX 0.32654 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58476.4 LOAD: AVG 0.300577 MAX 0.317061 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58476.4 LDB: =============== DONE WITH MIGRATION ================ 58476.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49374500 69.5714 155.694 -106.127 155.694 397.048 -105.266 -106.127 -105.266 327.985 GPRESSURE: 49374500 66.9156 154.9 -148.375 79.0354 428.96 -153.351 -319.637 46.2296 352.459 PRESSAVG: 49374500 21.5422 -12.3074 41.403 -12.3074 -41.8216 -73.7955 41.403 -73.7955 -21.6329 GPRESSAVG: 49374500 20.7879 -11.146 41.6465 -14.033 -40.6405 -74.1601 40.0852 -71.9022 -21.3614 TIMING: 49374500 CPU: 58475.8, 0.00852704/step Wall: 58475.8, 0.00852704/step, 1.48157 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49374500 1811.5071 10242.8564 6822.3821 81.5069 -68168.9854 -474.0568 0.0000 0.0000 21872.8099 -27811.9798 309.1435 -49684.7897 -27646.2655 308.2746 264.8683 282.7784 309312.7782 -13.9708 -13.7380 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 -458.448 385.526 -134.662 385.526 -655.5 147.913 -134.662 147.913 -309.081 GPRESSURE: 49375000 -361.907 297.891 -56.7102 360.64 -600.064 108.68 -186.948 155.923 -408.992 PRESSAVG: 49375000 50.8596 -24.8187 10.2119 -24.8187 -45.7033 49.7418 10.2119 49.7418 -17.8296 GPRESSAVG: 49375000 50.3142 -25.9774 11.3291 -23.3371 -43.9135 48.7995 8.95177 50.8396 -16.9323 TIMING: 49375000 CPU: 58480, 0.00841334/step Wall: 58480, 0.00841334/step, 1.46065 hours remaining, 3882.019531 MB of memory 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 1918.3613 10413.1005 6849.2272 88.5662 -67813.8195 -745.2170 0.0000 0.0000 21784.9897 -27504.7917 307.9022 -49289.7814 -27341.4304 308.3132 -474.3429 -456.9878 310632.5749 -4.2244 -3.5105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49375000 PRESSURE: 49375500 -226.86 3.7024 23.9489 3.7024 -270.509 -401.004 23.9489 -401.004 94.8311 GPRESSURE: 49375500 -237.137 -92.5532 20.4032 4.62348 -251.726 -414.37 18.4756 -280.832 45.3864 PRESSAVG: 49375500 -16.1924 -26.0647 -64.743 -26.0647 16.4159 -33.6681 -64.743 -33.6681 13.7597 GPRESSAVG: 49375500 -17.2896 -26.0472 -64.3918 -28.0801 16.2191 -34.1995 -64.8567 -35.0855 15.6886 TIMING: 49375500 CPU: 58484.2, 0.00841632/step Wall: 58484.2, 0.00841632/step, 1.46 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49375500 1874.5323 10321.4697 6831.9256 86.5369 -68088.6586 -497.2270 0.0000 0.0000 21785.6845 -27685.7366 307.9121 -49471.4212 -27509.7770 308.8689 -134.1793 -147.8255 310276.4950 4.6611 4.8727 LDB: ============= START OF LOAD BALANCING ============== 58489.6 LDB: ============== END OF LOAD BALANCING =============== 58489.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58489.6 LDB: ============= START OF LOAD BALANCING ============== 58489.9 LDB: Largest compute 145 load 0.040547 is 13.5% of average load 0.300011 LDB: Average compute 0.010282 is 3.4% of average load 0.300011 LDB: TIME 58489.9 LOAD: AVG 0.300011 MAX 0.325631 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58489.9 LOAD: AVG 0.300011 MAX 0.325631 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58489.9 LOAD: AVG 0.300011 MAX 0.31649 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58489.9 LDB: =============== DONE WITH MIGRATION ================ 58489.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49376000 166.901 -112.258 336.589 -112.258 -152.834 418.66 336.589 418.66 776.408 GPRESSURE: 49376000 323.797 -44.0104 156.75 -136.924 -52.1728 299.631 219.362 276.382 539.839 PRESSAVG: 49376000 13.5681 -55.5992 1.22187 -55.5992 -34.851 -50.1644 1.22187 -50.1644 22.1018 GPRESSAVG: 49376000 13.6985 -58.4654 0.0680861 -54.3987 -35.2952 -50.9665 -0.402265 -50.559 22.6903 TIMING: 49376000 CPU: 58488.5, 0.00847754/step Wall: 58488.5, 0.00847754/step, 1.46944 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49376000 1881.1003 10339.2243 6821.7464 75.5385 -68130.1397 -632.8597 0.0000 0.0000 22005.3514 -27640.0385 311.0168 -49645.3900 -27472.5967 308.5504 263.4918 270.4878 309370.7288 0.2729 0.3645 PRESSURE: 49376500 85.5587 102.988 -357.361 102.988 0.481642 147.139 -357.361 147.139 113.703 GPRESSURE: 49376500 136.639 -185.765 -232.666 53.6576 -11.0077 85.77 -148.109 4.50755 153.349 PRESSAVG: 49376500 26.448 38.1461 9.93924 38.1461 -34.5702 50.0876 9.93924 50.0876 13.9433 GPRESSAVG: 49376500 26.6031 37.1518 9.66464 39.2264 -36.9772 52.4141 10.2365 46.9578 13.7177 TIMING: 49376500 CPU: 58492.7, 0.00839959/step Wall: 58492.7, 0.00839959/step, 1.45476 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49376500 1879.3279 10427.9175 6821.1145 85.1662 -67939.7680 -671.3384 0.0000 0.0000 21793.7866 -27603.7937 308.0266 -49397.5803 -27445.5924 308.9023 66.5811 92.9933 309079.6607 1.9404 1.1145 PRESSURE: 49377000 7.9102 -129.324 482.446 -129.324 -399.119 -64.1162 482.446 -64.1162 281.679 GPRESSURE: 49377000 14.6147 -328.998 450.976 -24.6537 -474.812 -26.6449 391.835 -63.7366 368.428 PRESSAVG: 49377000 19.9675 20.1235 11.9767 20.1235 -41.0104 18.2626 11.9767 18.2626 9.93264 GPRESSAVG: 49377000 20.7724 18.7975 12.1529 17.8693 -44.0003 17.4514 11.9718 20.194 9.44821 TIMING: 49377000 CPU: 58496.9, 0.0083719/step Wall: 58496.9, 0.0083719/step, 1.4488 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49377000 1865.0008 10446.8473 6805.9882 84.3064 -67920.4675 -636.7007 0.0000 0.0000 21938.2855 -27416.7399 310.0689 -49355.0255 -27244.7368 309.3325 -36.5099 -30.5897 310591.1638 -3.7034 -4.5932 PRESSURE: 49377500 -294.495 -43.4578 113.49 -43.4578 673.782 75.1687 113.49 75.1687 558.212 GPRESSURE: 49377500 -121.451 -219.994 180.123 125.906 638.024 -25.4762 227.958 -77.2188 508.246 PRESSAVG: 49377500 -5.50859 31.3139 28.4198 31.3139 -58.6956 -12.408 28.4198 -12.408 -18.5371 GPRESSAVG: 49377500 -5.70854 31.7027 27.2273 30.6779 -59.8224 -11.4294 28.8409 -14.7492 -18.8164 TIMING: 49377500 CPU: 58501.1, 0.00839162/step Wall: 58501.1, 0.00839162/step, 1.45105 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49377500 1885.9030 10329.4415 6864.0607 77.0597 -67808.0809 -543.0557 0.0000 0.0000 22046.9052 -27147.7664 311.6041 -49194.6716 -26978.0035 311.0367 312.4997 341.6065 310199.2857 -27.5804 -28.1158 LDB: ============= START OF LOAD BALANCING ============== 58503 LDB: ============== END OF LOAD BALANCING =============== 58503 LDB: =============== DONE WITH MIGRATION ================ 58503 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58503.4 LDB: Largest compute 2939 load 0.045652 is 15.2% of average load 0.300320 LDB: Average compute 0.010273 is 3.4% of average load 0.300320 LDB: TIME 58503.4 LOAD: AVG 0.30032 MAX 0.329375 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58503.4 LOAD: AVG 0.30032 MAX 0.329375 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58503.4 LOAD: AVG 0.30032 MAX 0.316811 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58503.4 LDB: =============== DONE WITH MIGRATION ================ 58503.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49378000 230.053 -65.5552 206.664 -65.5552 21.4542 150.196 206.664 150.196 140.246 GPRESSURE: 49378000 279.4 -113.762 149.867 -87.1258 73.4472 85.8363 -7.27349 153.643 151.199 PRESSAVG: 49378000 53.1922 29.3453 -9.38124 29.3453 -125.772 -54.6022 -9.38124 -54.6022 8.54601 GPRESSAVG: 49378000 51.2859 28.7848 -9.03512 28.4084 -125.202 -56.1871 -10.8098 -52.9427 8.63127 TIMING: 49378000 CPU: 58505.3, 0.00842059/step Wall: 58505.3, 0.00842059/step, 1.45489 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49378000 1838.6387 10297.2426 6844.3783 79.8224 -67733.1102 -565.6070 0.0000 0.0000 21915.8387 -27322.7964 309.7516 -49238.6351 -27152.4872 310.5382 130.5845 168.0153 311104.0474 -21.3444 -21.7617 PRESSURE: 49378500 343.229 -369.452 -62.5081 -369.452 -459.571 -434.22 -62.5081 -434.22 145.858 GPRESSURE: 49378500 213.561 -251.165 89.7496 -361.518 -166.787 -513.78 -152.706 -566.587 120.817 PRESSAVG: 49378500 59.7141 17.9571 -4.23218 17.9571 -102.612 -43.9993 -4.23218 -43.9993 -5.09183 GPRESSAVG: 49378500 57.5526 18.4333 -5.09671 19.776 -100.65 -44.5646 -1.75649 -43.4551 -6.91741 TIMING: 49378500 CPU: 58509.5, 0.00837214/step Wall: 58509.5, 0.00837214/step, 1.44536 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49378500 1908.5822 10241.9833 6813.2102 87.4427 -68224.9040 -449.8220 0.0000 0.0000 21806.7821 -27816.7256 308.2103 -49623.5077 -27648.3851 308.1239 9.8385 55.8634 310957.1084 -15.9965 -16.6715 PRESSURE: 49379000 -11.8287 -374.249 302.874 -374.249 -788.875 -56.46 302.874 -56.46 377.325 GPRESSURE: 49379000 -86.7502 -315.799 89.7209 -121.694 -630.505 -142.486 374.065 7.80394 292.551 PRESSAVG: 49379000 47.246 22.2876 42.5097 22.2876 -46.1463 41.7806 42.5097 41.7806 3.09561 GPRESSAVG: 49379000 49.4314 24.2817 45.416 22.9248 -46.0209 42.196 41.416 40.6863 1.70748 TIMING: 49379000 CPU: 58513.7, 0.00841599/step Wall: 58513.7, 0.00841599/step, 1.45176 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49379000 1869.8139 10362.2918 6865.1686 88.6771 -67815.6225 -607.1442 0.0000 0.0000 21864.3936 -27372.4218 309.0245 -49236.8153 -27205.1049 308.7159 -141.1264 -141.5679 311546.5309 1.3984 1.7060 LDB: ============= START OF LOAD BALANCING ============== 58516.5 LDB: ============== END OF LOAD BALANCING =============== 58516.5 LDB: =============== DONE WITH MIGRATION ================ 58516.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58516.8 LDB: Largest compute 2942 load 0.046770 is 15.6% of average load 0.299933 LDB: Average compute 0.010273 is 3.4% of average load 0.299933 LDB: TIME 58516.8 LOAD: AVG 0.299933 MAX 0.326638 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58516.8 LOAD: AVG 0.299933 MAX 0.326638 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58516.8 LOAD: AVG 0.299933 MAX 0.316104 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58516.8 LDB: =============== DONE WITH MIGRATION ================ 58516.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49379500 -95.6235 94.9833 -56.4614 94.9833 488.106 -206.343 -56.4614 -206.343 -209.993 GPRESSURE: 49379500 -150.094 27.8538 -123.816 117.959 569.708 -28.9433 -107.969 -271.089 -106.616 PRESSAVG: 49379500 88.9157 -8.47972 -4.53768 -8.47972 -37.3072 -55.3343 -4.53768 -55.3343 2.4775 GPRESSAVG: 49379500 89.2081 -7.31428 -4.52855 -10.9638 -38.0994 -55.7331 -3.8924 -54.9657 2.86005 TIMING: 49379500 CPU: 58517.9, 0.00844167/step Wall: 58517.9, 0.00844167/step, 1.45501 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49379500 1933.4749 10335.8316 6824.1566 82.2406 -67960.2691 -452.9827 0.0000 0.0000 21903.7750 -27333.7732 309.5811 -49237.5481 -27167.1954 309.8754 60.8298 104.3330 311218.0873 18.0287 17.9896 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 -130.83 277.753 -89.4327 277.753 5.38838 -212.171 -89.4327 -212.171 54.2224 GPRESSURE: 49380000 -320.341 304.819 -208.288 285.282 128.599 -121.439 319.749 -157.431 212.796 PRESSAVG: 49380000 19.1991 18.9046 -25.5407 18.9046 -3.75153 -43.9665 -25.5407 -43.9665 18.7758 GPRESSAVG: 49380000 17.7565 17.1809 -28.5946 21.2002 -3.15441 -42.999 -26.5942 -43.7608 16.998 TIMING: 49380000 CPU: 58522.1, 0.00840374/step Wall: 58522.1, 0.00840374/step, 1.44731 hours remaining, 3882.019531 MB of memory 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 1864.0555 10242.2494 6875.1400 75.4519 -67531.1407 -703.6283 0.0000 0.0000 21665.9953 -27511.8769 306.2204 -49177.8722 -27340.8738 308.5922 -23.7396 7.0180 311198.3605 11.4078 10.5334 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49380000 PRESSURE: 49380500 -142.863 -123.293 391.188 -123.293 -292.508 -207.464 391.188 -207.464 -404.508 GPRESSURE: 49380500 -188.42 -3.7668 340.259 -106.254 -151.038 -157.806 406.711 -206.875 -458.585 PRESSAVG: 49380500 -12.1606 106.581 -9.95326 106.581 7.15346 -36.5839 -9.95326 -36.5839 -28.3681 GPRESSAVG: 49380500 -13.7112 107.98 -12.373 106.776 7.90944 -36.0629 -7.15983 -36.5753 -29.6774 TIMING: 49380500 CPU: 58526.4, 0.00862106/step Wall: 58526.4, 0.00862106/step, 1.48354 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49380500 1862.9273 10291.3387 6876.2493 81.5679 -67837.7916 -648.7140 0.0000 0.0000 21822.4423 -27551.9800 308.4316 -49374.4223 -27381.0667 308.0604 -279.9595 -266.0143 309998.7903 -11.1251 -11.8264 LDB: ============= START OF LOAD BALANCING ============== 58530 LDB: ============== END OF LOAD BALANCING =============== 58530 LDB: =============== DONE WITH MIGRATION ================ 58530 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58530.4 LDB: Largest compute 2942 load 0.041304 is 13.8% of average load 0.299520 LDB: Average compute 0.010268 is 3.4% of average load 0.299520 LDB: TIME 58530.4 LOAD: AVG 0.29952 MAX 0.317392 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58530.4 LOAD: AVG 0.29952 MAX 0.317392 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58530.4 LOAD: AVG 0.29952 MAX 0.315571 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58530.4 LDB: =============== DONE WITH MIGRATION ================ 58530.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49381000 1011.81 274.118 162.242 274.118 -132.107 39.3202 162.242 39.3202 349.867 GPRESSURE: 49381000 904.843 316.199 174.644 308.628 -89.8533 103.579 26.1235 -20.9756 452.453 PRESSAVG: 49381000 -0.873969 38.0214 -27.686 38.0214 -24.3446 21.8919 -27.686 21.8919 -22.3491 GPRESSAVG: 49381000 -1.62515 40.5975 -28.4972 38.4252 -24.5581 22.938 -28.8538 22.7021 -20.3441 TIMING: 49381000 CPU: 58530.6, 0.00836727/step Wall: 58530.6, 0.00836728/step, 1.43871 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49381000 1843.5890 10247.9117 6870.2683 71.5513 -67790.6401 -702.1779 0.0000 0.0000 21853.8414 -27605.6564 308.8754 -49459.4978 -27430.1856 308.6881 409.8568 422.4807 310440.8440 -15.8559 -15.5091 PRESSURE: 49381500 -237.52 -76.9965 266.06 -76.9965 -742.039 -284.892 266.06 -284.892 118.561 GPRESSURE: 49381500 -192.31 -189.763 114.939 50.2462 -731.956 -301.152 -0.993003 -403.857 178.033 PRESSAVG: 49381500 21.959 80.5339 -19.5635 80.5339 29.5141 -24.4687 -19.5635 -24.4687 35.7927 GPRESSAVG: 49381500 22.8729 78.2034 -19.7352 80.1254 29.6533 -25.4942 -20.0617 -23.8978 34.8453 TIMING: 49381500 CPU: 58534.8, 0.00841865/step Wall: 58534.8, 0.00841865/step, 1.44637 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49381500 1877.5817 10287.3462 6852.6370 75.3470 -68051.8733 -476.1448 0.0000 0.0000 21841.9988 -27593.1074 308.7080 -49435.1062 -27419.9738 308.9961 -286.9992 -248.7443 310714.2408 29.0886 29.1238 PRESSURE: 49382000 -22.3651 447.586 20.6054 447.586 576.491 59.1395 20.6054 59.1395 74.7316 GPRESSURE: 49382000 -26.5854 304.486 92.4009 381.963 468.322 50.7655 98.2378 145.523 170.687 PRESSAVG: 49382000 -81.9331 76.789 20.9893 76.789 50.7072 -9.65925 20.9893 -9.65925 14.1125 GPRESSAVG: 49382000 -83.2699 75.5585 20.5397 76.0369 50.9998 -10.5554 21.5355 -9.71195 14.9435 TIMING: 49382000 CPU: 58539, 0.00839003/step Wall: 58539, 0.00839003/step, 1.44029 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49382000 1922.7296 10410.0328 6856.9610 80.0864 -68063.1075 -495.9340 0.0000 0.0000 21972.6738 -27316.5578 310.5549 -49289.2316 -27142.7921 309.2660 209.6192 204.1411 310521.0393 -5.7044 -5.7755 LDB: ============= START OF LOAD BALANCING ============== 58543.5 LDB: ============== END OF LOAD BALANCING =============== 58543.5 LDB: =============== DONE WITH MIGRATION ================ 58543.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58543.8 LDB: Largest compute 140 load 0.043787 is 14.7% of average load 0.298653 LDB: Average compute 0.010229 is 3.4% of average load 0.298653 LDB: TIME 58543.8 LOAD: AVG 0.298653 MAX 0.321927 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58543.8 LOAD: AVG 0.298653 MAX 0.321927 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58543.8 LOAD: AVG 0.298653 MAX 0.315004 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58543.8 LDB: =============== DONE WITH MIGRATION ================ 58543.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49382500 200.219 242.919 -3.93563 242.919 -55.0643 220.599 -3.93563 220.599 -25.7547 GPRESSURE: 49382500 434.807 355.392 99.5748 206.994 -87.8771 140.033 95.4284 134.049 -153.266 PRESSAVG: 49382500 40.1909 38.5801 18.8266 38.5801 -15.7563 -79.1589 18.8266 -79.1589 26.8639 GPRESSAVG: 49382500 39.4422 39.7509 18.084 39.6086 -15.0852 -78.9469 19.9246 -76.9264 28.0459 TIMING: 49382500 CPU: 58543.2, 0.00836705/step Wall: 58543.2, 0.00836706/step, 1.43518 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49382500 1923.0163 10357.1808 6841.6280 77.4677 -67866.7542 -585.2658 0.0000 0.0000 21943.0626 -27309.6646 310.1364 -49252.7273 -27143.2462 310.0981 39.8002 64.5546 310856.0665 17.0995 17.4676 PRESSURE: 49383000 117.261 -157.234 -21.9712 -157.234 -647.617 307.452 -21.9712 307.452 -169.419 GPRESSURE: 49383000 132.478 -415.776 -8.09279 -88.8262 -555.821 230.048 -1.78717 336.46 -237.184 PRESSAVG: 49383000 -11.0541 13.657 73.3223 13.657 6.57805 -16.4624 73.3223 -16.4624 -8.39727 GPRESSAVG: 49383000 -11.1386 11.0059 73.1512 13.8843 8.89364 -17.7467 73.7435 -18.2737 -9.01041 TIMING: 49383000 CPU: 58547.4, 0.00837097/step Wall: 58547.4, 0.00837097/step, 1.43469 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49383000 1938.9814 10323.5525 6864.5206 90.1751 -67722.9418 -684.8488 0.0000 0.0000 21944.5970 -27245.9640 310.1581 -49190.5610 -27072.8512 310.4779 -233.2584 -220.1754 310896.9116 -4.2911 -3.7518 PRESSURE: 49383500 -457.621 228.012 -342.502 228.012 -833.933 -85.1729 -342.502 -85.1729 359.552 GPRESSURE: 49383500 -554.587 59.616 -337.175 62.2962 -656.724 -58.5809 -442.774 -19.6167 250.449 PRESSAVG: 49383500 -23.1549 6.63281 49.8241 6.63281 42.7915 62.6946 49.8241 62.6946 20.4142 GPRESSAVG: 49383500 -21.0507 7.10461 49.8158 8.55955 42.3648 62.7804 49.4737 59.721 21.5817 TIMING: 49383500 CPU: 58551.6, 0.00841098/step Wall: 58551.6, 0.00841098/step, 1.44038 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49383500 1924.4767 10323.4522 6960.8799 81.2537 -67655.5467 -783.7345 0.0000 0.0000 22104.4549 -27044.7637 312.4175 -49149.2186 -26873.2324 311.6312 -310.6674 -320.2876 310172.5576 13.3502 14.2986 LDB: ============= START OF LOAD BALANCING ============== 58556.9 LDB: ============== END OF LOAD BALANCING =============== 58556.9 LDB: =============== DONE WITH MIGRATION ================ 58556.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58557.2 LDB: Largest compute 468 load 0.041136 is 13.8% of average load 0.297564 LDB: Average compute 0.010230 is 3.4% of average load 0.297564 LDB: TIME 58557.2 LOAD: AVG 0.297564 MAX 0.317824 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58557.2 LOAD: AVG 0.297564 MAX 0.317824 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58557.2 LOAD: AVG 0.297564 MAX 0.312804 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58557.2 LDB: =============== DONE WITH MIGRATION ================ 58557.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49384000 767.54 -88.7225 -342.271 -88.7225 502.409 8.99499 -342.271 8.99499 -222.789 GPRESSURE: 49384000 601.404 16.085 -78.2738 -95.9734 702.371 123.789 -244.616 -171.357 -168.669 PRESSAVG: 49384000 23.5878 46.0012 2.04904 46.0012 22.4801 64.7646 2.04904 64.7646 18.3861 GPRESSAVG: 49384000 23.9726 45.9211 2.15714 45.5336 21.5598 62.2557 1.16271 63.9696 19.4401 TIMING: 49384000 CPU: 58555.8, 0.00840778/step Wall: 58555.8, 0.00840778/step, 1.43866 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49384000 1881.5704 10375.4294 6832.7515 87.5104 -67995.8612 -394.5697 0.0000 0.0000 22120.0686 -27093.1006 312.6381 -49213.1692 -26935.7664 311.7719 349.0534 378.3685 310643.5982 21.4847 21.6575 PRESSURE: 49384500 -102.165 216.775 415.693 216.775 285.91 -45.9342 415.693 -45.9342 710.257 GPRESSURE: 49384500 66.2522 244.085 293.907 301.831 238.695 -108.141 358.227 0.675208 641.701 PRESSAVG: 49384500 -3.10439 -12.1125 -86.0267 -12.1125 35.1573 -35.1262 -86.0267 -35.1262 1.57503 GPRESSAVG: 49384500 -1.48256 -13.8973 -87.7769 -10.6888 35.1881 -33.8324 -82.0024 -35.3058 -0.500678 TIMING: 49384500 CPU: 58560, 0.00837311/step Wall: 58560, 0.00837311/step, 1.43157 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49384500 1827.2200 10466.8637 6860.9567 71.7820 -68019.6995 -479.0127 0.0000 0.0000 22012.4722 -27259.4176 311.1174 -49271.8898 -27086.2023 310.9619 298.0007 315.5494 310280.6716 11.2093 11.0683 PRESSURE: 49385000 -102.484 398.756 100.926 398.756 -520.849 266.727 100.926 266.727 -596.516 GPRESSURE: 49385000 -107.266 251.751 10.7307 497.427 -436.382 303.524 214.434 511.551 -643.909 PRESSAVG: 49385000 -59.4144 2.50395 -4.02286 2.50395 42.1399 25.3461 -4.02286 25.3461 -8.4632 GPRESSAVG: 49385000 -61.8095 4.83219 -4.15836 0.512357 44.2128 24.7907 -4.63335 25.5012 -6.56861 TIMING: 49385000 CPU: 58564.2, 0.00841667/step Wall: 58564.2, 0.00841667/step, 1.43785 hours remaining, 3882.019531 MB of memory 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 1874.1896 10492.3628 6890.4221 82.5112 -67449.8585 -813.9401 0.0000 0.0000 22052.5573 -26871.7556 311.6840 -48924.3129 -26694.3317 311.4681 -406.6163 -395.8520 311509.4661 -8.5792 -8.0551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49385000 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: 49385500 -294.873 315.451 -86.311 315.451 -322.957 131.897 -86.311 131.897 -230.801 GPRESSURE: 49385500 -162.596 380.299 -100.062 237.185 -357.801 167.268 -3.30238 160.29 -265.709 PRESSAVG: 49385500 50.2477 71.375 -4.88563 71.375 -31.0114 22.2327 -4.88563 22.2327 31.7274 GPRESSAVG: 49385500 49.7554 70.7181 -5.06967 73.6111 -30.2753 20.7376 -4.33975 20.3614 30.4133 TIMING: 49385500 CPU: 58568.4, 0.00840972/step Wall: 58568.4, 0.00840971/step, 1.43549 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49385500 1839.1431 10414.5957 6866.8651 83.3944 -67620.5857 -715.1566 0.0000 0.0000 22005.3189 -27126.4251 311.0163 -49131.7440 -26950.5844 312.1049 -282.8769 -262.0353 311075.8963 16.9879 16.6311 LDB: ============= START OF LOAD BALANCING ============== 58570.3 LDB: ============== END OF LOAD BALANCING =============== 58570.3 LDB: =============== DONE WITH MIGRATION ================ 58570.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58570.7 LDB: Largest compute 1194 load 0.042500 is 14.1% of average load 0.300358 LDB: Average compute 0.010256 is 3.4% of average load 0.300358 LDB: TIME 58570.7 LOAD: AVG 0.300358 MAX 0.322803 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58570.7 LOAD: AVG 0.300358 MAX 0.322803 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58570.7 LOAD: AVG 0.300358 MAX 0.316803 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58570.7 LDB: =============== DONE WITH MIGRATION ================ 58570.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49386000 -30.8656 183.558 -4.09629 183.558 -36.4456 14.1635 -4.09629 14.1635 153.4 GPRESSURE: 49386000 -55.9218 303.842 -15.1253 207.766 -20.56 -140.085 -88.3135 115.505 221.213 PRESSAVG: 49386000 44.5746 38.9243 41.1492 38.9243 -22.4445 28.2389 41.1492 28.2389 8.99999 GPRESSAVG: 49386000 44.1654 36.122 40.8136 37.4902 -21.596 27.468 41.448 27.8593 10.0475 TIMING: 49386000 CPU: 58572.5, 0.00835194/step Wall: 58572.5, 0.00835194/step, 1.42447 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49386000 1895.8388 10398.1544 6886.8737 78.7473 -67842.0786 -579.1948 0.0000 0.0000 21983.2310 -27178.4282 310.7041 -49161.6592 -26995.5149 311.1930 28.6963 48.2436 310772.4462 10.3767 10.8723 PRESSURE: 49386500 -244.583 -103.487 -123.371 -103.487 -820.059 260.34 -123.371 260.34 -107.534 GPRESSURE: 49386500 -305.497 -136.062 216.078 -18.6062 -808.883 -48.1319 -300.436 120.743 -66.0574 PRESSAVG: 49386500 13.9433 72.4725 43.7857 72.4725 -73.2554 -10.7351 43.7857 -10.7351 -27.3197 GPRESSAVG: 49386500 13.3827 72.9561 45.8495 73.2194 -72.438 -11.887 40.5358 -12.0951 -26.8731 TIMING: 49386500 CPU: 58576.7, 0.00841312/step Wall: 58576.7, 0.00841312/step, 1.43374 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49386500 1830.2418 10323.8385 6833.8223 87.7638 -67406.8078 -853.9760 0.0000 0.0000 22031.6901 -27153.4273 311.3890 -49185.1174 -26981.1182 311.7012 -390.7255 -393.4792 311077.0133 -28.8773 -28.6428 PRESSURE: 49387000 73.1983 -23.4475 -199.62 -23.4475 124.27 -288.188 -199.62 -288.188 89.9542 GPRESSURE: 49387000 120.931 193.068 -11.7575 -165.02 96.3524 -310.592 -224.168 -359.946 99.3629 PRESSAVG: 49387000 14.1464 -18.4419 -62.7579 -18.4419 -47.2956 -5.97674 -62.7579 -5.97674 -0.393318 GPRESSAVG: 49387000 14.7759 -16.601 -63.3335 -18.0508 -46.3835 -6.09264 -60.165 -6.73345 -1.02078 TIMING: 49387000 CPU: 58580.9, 0.00839464/step Wall: 58580.9, 0.00839464/step, 1.42942 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49387000 1874.1977 10390.1091 6862.0243 82.4261 -67842.6676 -568.6924 0.0000 0.0000 21953.3789 -27249.2240 310.2822 -49202.6029 -27078.2508 311.3294 95.8075 105.5488 309795.5693 -11.1808 -10.8761 LDB: ============= START OF LOAD BALANCING ============== 58583.8 LDB: ============== END OF LOAD BALANCING =============== 58583.8 LDB: =============== DONE WITH MIGRATION ================ 58583.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58584.1 LDB: Largest compute 2939 load 0.042362 is 14.2% of average load 0.298815 LDB: Average compute 0.010266 is 3.4% of average load 0.298815 LDB: TIME 58584.1 LOAD: AVG 0.298815 MAX 0.322771 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58584.1 LOAD: AVG 0.298815 MAX 0.322771 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58584.1 LOAD: AVG 0.298815 MAX 0.314835 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58584.1 LDB: =============== DONE WITH MIGRATION ================ 58584.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49387500 -373.836 -554.265 518.505 -554.265 195.393 432.185 518.505 432.185 -941.5 GPRESSURE: 49387500 -391.959 -436.415 470.034 -478.102 -30.5503 238.367 469.057 393.921 -648.075 PRESSAVG: 49387500 -1.68189 12.7598 32.6345 12.7598 -15.659 26.8708 32.6345 26.8708 -10.3018 GPRESSAVG: 49387500 -0.0258513 13.4072 33.0962 12.3971 -15.017 27.3501 32.2372 25.97 -9.86358 TIMING: 49387500 CPU: 58585.2, 0.00844049/step Wall: 58585.2, 0.00844049/step, 1.43606 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49387500 1879.4859 10338.7106 6846.2697 74.8352 -67764.3151 -602.3569 0.0000 0.0000 22140.6495 -27086.7212 312.9290 -49227.3707 -26916.2109 311.5992 -373.3146 -356.8615 310959.7270 -9.2142 -8.3021 PRESSURE: 49388000 -772.475 3.86901 -104.982 3.86901 14.8827 56.6294 -104.982 56.6294 155.189 GPRESSURE: 49388000 -607.644 5.86959 -156.498 47.3662 143.654 32.5955 -162.768 -89.8032 -57.9582 PRESSAVG: 49388000 5.54228 14.8275 38.8004 14.8275 -13.2854 -19.4018 38.8004 -19.4018 1.09974 GPRESSAVG: 49388000 5.59407 14.0428 38.6819 15.7288 -13.2188 -17.8869 37.441 -18.7744 0.326013 TIMING: 49388000 CPU: 58589.4, 0.00846958/step Wall: 58589.4, 0.00846958/step, 1.43983 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49388000 1895.4772 10391.9407 6936.4695 86.8878 -67740.0964 -782.2822 0.0000 0.0000 22032.0387 -27179.5646 311.3940 -49211.6033 -27014.0342 311.1120 -200.8011 -173.9830 309854.7958 -2.2144 -2.4329 PRESSURE: 49388500 -688.292 -386.753 134.881 -386.753 -590.698 154.985 134.881 154.985 -75.534 GPRESSURE: 49388500 -557.909 -95.1394 77.1396 -228.39 -546.38 55.2219 173.769 229.811 -196.257 PRESSAVG: 49388500 -27.8232 50.609 28.4533 50.609 12.2595 8.80871 28.4533 8.80871 -3.33439 GPRESSAVG: 49388500 -30.009 51.2468 29.8645 47.8108 11.4849 10.5885 29.9088 6.90154 -3.52673 TIMING: 49388500 CPU: 58593.6, 0.00849333/step Wall: 58593.6, 0.00849333/step, 1.44269 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49388500 1882.4415 10317.2394 6884.3885 93.1411 -67888.5291 -941.3168 0.0000 0.0000 22067.1918 -27585.4436 311.8908 -49652.6354 -27415.2624 310.1334 -451.5080 -433.5152 308649.5283 -6.2993 -7.3503 LDB: ============= START OF LOAD BALANCING ============== 58597.3 LDB: ============== END OF LOAD BALANCING =============== 58597.3 LDB: =============== DONE WITH MIGRATION ================ 58597.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58597.7 LDB: Largest compute 490 load 0.039548 is 13.2% of average load 0.300089 LDB: Average compute 0.010293 is 3.4% of average load 0.300089 LDB: TIME 58597.7 LOAD: AVG 0.300089 MAX 0.331038 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58597.7 LOAD: AVG 0.300089 MAX 0.331038 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58597.7 LOAD: AVG 0.300089 MAX 0.316319 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58597.7 LDB: =============== DONE WITH MIGRATION ================ 58597.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49389000 -274.129 -36.2908 12.0846 -36.2908 308.654 6.00583 12.0846 6.00583 -149.399 GPRESSURE: 49389000 -193.974 19.6823 -8.62134 117.287 297.698 118.478 201.024 122.715 -156.758 PRESSAVG: 49389000 43.3618 12.2478 54.8055 12.2478 -64.4997 57.6831 54.8055 57.6831 24.216 GPRESSAVG: 49389000 43.6711 13.9995 54.3446 13.2109 -64.7602 56.2659 52.687 60.5306 23.4312 TIMING: 49389000 CPU: 58597.9, 0.00851439/step Wall: 58597.9, 0.00851439/step, 1.44508 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49389000 1909.0759 10263.1214 6898.9623 78.5805 -67757.6272 -612.8941 0.0000 0.0000 21962.8195 -27257.9619 310.4156 -49220.7813 -27093.9514 310.5197 -38.2911 -17.6779 309952.1581 1.0260 0.7807 PRESSURE: 49389500 401.815 196.836 -554.848 196.836 -13.1262 94.0495 -554.848 94.0495 113.179 GPRESSURE: 49389500 407.402 197.596 -378.439 8.67422 143.985 226.604 -606.806 30.4415 100.503 PRESSAVG: 49389500 0.763696 25.9432 36.423 25.9432 17.069 -13.9229 36.423 -13.9229 -14.1796 GPRESSAVG: 49389500 -0.198872 23.2462 34.5113 24.801 16.423 -14.1062 38.0039 -14.3419 -12.8449 TIMING: 49389500 CPU: 58602.1, 0.00845746/step Wall: 58602.1, 0.00845746/step, 1.43424 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49389500 1847.0431 10411.4163 6835.5845 83.4835 -67867.1102 -620.3812 0.0000 0.0000 21925.6465 -27384.3176 309.8902 -49309.9641 -27209.9926 310.1760 167.2893 217.2965 308924.9578 1.2177 1.1264 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 -339.872 24.403 151.184 24.403 -267.259 106.408 151.184 106.408 -82.191 GPRESSURE: 49390000 -182.819 -5.14969 229.307 357.202 -331.72 101.76 284.129 -58.8903 -120.066 PRESSAVG: 49390000 92.4334 21.0896 9.68819 21.0896 -37.499 11.1957 9.68819 11.1957 15.9086 GPRESSAVG: 49390000 91.0192 20.2905 11.3614 23.168 -36.5791 10.4454 12.144 13.4903 15.8161 TIMING: 49390000 CPU: 58606.4, 0.00848282/step Wall: 58606.4, 0.00848282/step, 1.43737 hours remaining, 3882.019531 MB of memory 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 1944.6045 10348.3824 6833.8739 89.0421 -67937.6805 -645.3106 0.0000 0.0000 21862.0877 -27505.0006 308.9919 -49367.0883 -27324.8090 310.0660 -229.7741 -211.5348 309538.9843 23.6143 23.4188 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49390000 LDB: ============= START OF LOAD BALANCING ============== 58610.9 LDB: ============== END OF LOAD BALANCING =============== 58610.9 LDB: =============== DONE WITH MIGRATION ================ 58610.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58611.2 LDB: Largest compute 1260 load 0.042202 is 14.0% of average load 0.300930 LDB: Average compute 0.010259 is 3.4% of average load 0.300930 LDB: TIME 58611.2 LOAD: AVG 0.30093 MAX 0.326604 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58611.2 LOAD: AVG 0.30093 MAX 0.326604 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58611.2 LOAD: AVG 0.30093 MAX 0.317133 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58611.2 LDB: =============== DONE WITH MIGRATION ================ 58611.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49390500 -254.649 100.344 -20.5768 100.344 -404.515 310.244 -20.5768 310.244 -510.814 GPRESSURE: 49390500 -347.659 11.4993 44.5663 55.6671 -309.671 235.358 198.159 82.0789 -482.489 PRESSAVG: 49390500 20.6096 58.0184 5.32529 58.0184 -72.3415 -57.457 5.32529 -57.457 -21.3031 GPRESSAVG: 49390500 21.3306 58.1873 5.5876 60.8753 -72.1783 -59.1757 6.55482 -55.4024 -20.3086 TIMING: 49390500 CPU: 58610.6, 0.00846381/step Wall: 58610.6, 0.0084638/step, 1.43297 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49390500 1910.3541 10439.3350 6874.5430 78.1401 -67800.3682 -681.2815 0.0000 0.0000 22016.0083 -27163.2692 311.1674 -49179.2775 -26989.4277 310.4666 -389.9928 -379.9398 312001.6053 -24.3450 -23.7188 PRESSURE: 49391000 -623.043 -36.7677 140.836 -36.7677 208.759 147.464 140.836 147.464 -121.041 GPRESSURE: 49391000 -493.876 -50.369 179.321 -134.481 194.961 -29.4443 203.148 111.432 -144.359 PRESSAVG: 49391000 -34.6021 0.370032 15.023 0.370032 18.9878 1.53114 15.023 1.53114 -28.0424 GPRESSAVG: 49391000 -34.6565 3.13562 13.0276 -0.453261 19.8474 2.11221 17.9423 0.851181 -28.8034 TIMING: 49391000 CPU: 58614.8, 0.00842511/step Wall: 58614.8, 0.00842511/step, 1.42525 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49391000 1889.0706 10367.8050 6862.9660 92.8224 -67925.4028 -511.1966 0.0000 0.0000 21907.1998 -27316.7357 309.6295 -49223.9355 -27149.5564 310.7534 -178.4419 -147.7579 311668.6562 -14.5522 -14.5375 PRESSURE: 49391500 -472.58 -252.693 420.276 -252.693 -776.77 -527.61 420.276 -527.61 -131.572 GPRESSURE: 49391500 -501.278 -167.879 284.89 -320.126 -678.706 -426.574 255.321 -242.215 -104.969 PRESSAVG: 49391500 1.29373 36.9137 39.6094 36.9137 10.9698 36.9315 39.6094 36.9315 7.4609 GPRESSAVG: 49391500 2.39152 35.6736 39.0481 35.8516 7.53316 35.9811 41.98 35.9785 7.08866 TIMING: 49391500 CPU: 58619, 0.00842794/step Wall: 58619, 0.00842794/step, 1.42456 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49391500 1828.9396 10410.6594 6876.5315 82.5855 -67606.9990 -725.0131 0.0000 0.0000 21991.7557 -27141.5404 310.8246 -49133.2961 -26966.5058 309.8733 -460.3070 -428.3176 312763.8996 6.5748 5.6711 LDB: ============= START OF LOAD BALANCING ============== 58624.4 LDB: ============== END OF LOAD BALANCING =============== 58624.4 LDB: =============== DONE WITH MIGRATION ================ 58624.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58624.7 LDB: Largest compute 140 load 0.042833 is 14.2% of average load 0.301861 LDB: Average compute 0.010297 is 3.4% of average load 0.301861 LDB: TIME 58624.7 LOAD: AVG 0.301861 MAX 0.329963 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58624.7 LOAD: AVG 0.301861 MAX 0.329963 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58624.7 LOAD: AVG 0.301861 MAX 0.31837 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58624.7 LDB: =============== DONE WITH MIGRATION ================ 58624.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49392000 -105.917 37.1907 304.126 37.1907 -472.093 34.5837 304.126 34.5837 -183.948 GPRESSURE: 49392000 8.49649 19.7728 296.884 118.145 -392.569 129.129 250.124 -79.4373 -294.659 PRESSAVG: 49392000 -38.0216 47.4426 17.4075 47.4426 40.5967 -45.8906 17.4075 -45.8906 4.55755 GPRESSAVG: 49392000 -37.3388 47.1052 20.1164 45.5798 39.788 -47.0488 16.1467 -46.6684 2.58237 TIMING: 49392000 CPU: 58623.3, 0.00849777/step Wall: 58623.3, 0.00849777/step, 1.43518 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49392000 1861.3693 10256.9162 6859.2769 87.3371 -67628.2175 -692.3862 0.0000 0.0000 21790.5356 -27465.1686 307.9806 -49255.7042 -27288.2210 309.7136 -253.9860 -226.2439 310162.4871 2.3776 1.6772 PRESSURE: 49392500 -591.645 -72.4063 42.6347 -72.4063 482.222 -46.4635 42.6347 -46.4635 324.718 GPRESSURE: 49392500 -592.042 -147.298 60.4972 -106.596 530.67 -210.483 64.7315 36.4171 296.609 PRESSAVG: 49392500 -32.3898 -33.6151 8.82571 -33.6151 36.2094 5.02256 8.82571 5.02256 10.3047 GPRESSAVG: 49392500 -29.8736 -31.9788 8.33565 -35.4647 35.363 6.3138 9.37704 5.36804 8.40563 TIMING: 49392500 CPU: 58627.5, 0.00840519/step Wall: 58627.5, 0.00840519/step, 1.41838 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49392500 1859.3008 10257.5678 6826.6192 68.7025 -67782.6618 -587.1634 0.0000 0.0000 21927.9687 -27429.6662 309.9231 -49357.6349 -27264.3050 308.6140 71.7652 78.4122 310690.7910 4.7081 4.6317 PRESSURE: 49393000 -196.323 -294.057 -71.0904 -294.057 -798.246 115.997 -71.0904 115.997 -750.665 GPRESSURE: 49393000 -287.037 -84.951 -100.437 -421.516 -715.428 15.8942 -197.975 -59.4303 -691.718 PRESSAVG: 49393000 -54.4373 41.0035 97.9689 41.0035 63.8953 -32.8483 97.9689 -32.8483 -14.9065 GPRESSAVG: 49393000 -57.8406 39.4984 97.7088 40.9071 64.8682 -33.5413 95.2704 -33.2121 -15.7374 TIMING: 49393000 CPU: 58631.7, 0.0084053/step Wall: 58631.7, 0.0084053/step, 1.41723 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49393000 1872.6968 10412.6086 6892.2821 88.2362 -67908.8280 -734.6856 0.0000 0.0000 21808.7674 -27568.9225 308.2383 -49377.6899 -27390.7133 308.4556 -581.7449 -564.7277 310997.5642 -1.8162 -2.9032 PRESSURE: 49393500 -101.061 35.6423 23.9137 35.6423 284.725 0.241796 23.9137 0.241796 293.909 GPRESSURE: 49393500 -112.355 -190.482 21.9482 -51.1195 118.189 -152.811 -163.473 -160.708 529.025 PRESSAVG: 49393500 5.31255 -10.2808 27.9933 -10.2808 -7.55789 6.25862 27.9933 6.25862 -16.9632 GPRESSAVG: 49393500 5.9252 -11.419 29.3412 -10.1117 -8.3645 5.9082 28.2891 7.79771 -14.8759 TIMING: 49393500 CPU: 58635.9, 0.00837668/step Wall: 58635.9, 0.00837668/step, 1.41124 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49393500 1865.8393 10287.8663 6862.4549 78.3272 -68214.4958 -492.4092 0.0000 0.0000 22166.6238 -27445.7934 313.2961 -49612.4172 -27275.8665 308.8629 159.1908 178.2866 309417.9110 -6.4028 -5.7717 LDB: ============= START OF LOAD BALANCING ============== 58637.8 LDB: ============== END OF LOAD BALANCING =============== 58637.8 LDB: =============== DONE WITH MIGRATION ================ 58637.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58638.2 LDB: Largest compute 130 load 0.041034 is 13.7% of average load 0.299954 LDB: Average compute 0.010267 is 3.4% of average load 0.299954 LDB: TIME 58638.2 LOAD: AVG 0.299954 MAX 0.322306 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58638.2 LOAD: AVG 0.299954 MAX 0.322306 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58638.2 LOAD: AVG 0.299954 MAX 0.315583 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58638.2 LDB: =============== DONE WITH MIGRATION ================ 58638.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49394000 -56.9868 93.1589 465.374 93.1589 -855.609 176.207 465.374 176.207 61.182 GPRESSURE: 49394000 -82.475 173.89 315.478 103.117 -797.934 41.457 421.57 32.1141 96.1568 PRESSAVG: 49394000 -28.0438 10.7846 76.4078 10.7846 11.9532 -2.33255 76.4078 -2.33255 19.5149 GPRESSAVG: 49394000 -27.4409 13.4773 77.2224 9.62843 9.54218 -0.971523 77.0903 -3.38321 21.071 TIMING: 49394000 CPU: 58640.1, 0.00838452/step Wall: 58640.1, 0.00838452/step, 1.41139 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49394000 1903.5713 10355.6127 6886.4827 80.6251 -67829.8500 -624.2846 0.0000 0.0000 21864.0716 -27363.7712 309.0200 -49227.8428 -27192.6319 309.3397 -283.8044 -261.4175 309760.9745 1.1414 1.0574 PRESSURE: 49394500 176.916 -16.1663 275.618 -16.1663 -371.967 537.667 275.618 537.667 -230.182 GPRESSURE: 49394500 84.8566 -51.4066 246.162 62.6569 -298.764 377.798 258.768 477.279 -190.849 PRESSAVG: 49394500 -27.1015 -42.7333 50.9876 -42.7333 89.0303 20.8906 50.9876 20.8906 18.5726 GPRESSAVG: 49394500 -27.3238 -47.1105 51.0341 -43.0168 91.3279 21.15 50.2232 19.3012 15.6961 TIMING: 49394500 CPU: 58644.3, 0.00840019/step Wall: 58644.3, 0.00840019/step, 1.41287 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49394500 1906.3982 10496.9222 6876.5313 79.0179 -68012.2264 -650.1482 0.0000 0.0000 21972.6214 -27330.8837 310.5542 -49303.5051 -27166.1894 310.8173 -141.7442 -134.9188 309895.1009 26.8338 26.5667 WRITING COORDINATES TO DCD FILE AT STEP 49395000 WRITING COORDINATES TO RESTART FILE AT STEP 49395000 FINISHED WRITING RESTART COORDINATES PRESSURE: 49395000 234.741 -122.594 47.1982 -122.594 -33.163 131.818 47.1982 131.818 288.022 GPRESSURE: 49395000 170.132 76.0763 148.403 -177.884 19.8421 205.878 49.2804 42.2115 323.286 PRESSAVG: 49395000 -65.8944 -29.8319 105.588 -29.8319 69.5554 12.0936 105.588 12.0936 -10.0199 GPRESSAVG: 49395000 -67.6336 -29.3494 103.961 -31.7533 68.1934 10.9816 105.257 11.3186 -8.83233 TIMING: 49395000 CPU: 58648.5, 0.00843812/step Wall: 58648.5, 0.00843812/step, 1.41807 hours remaining, 3882.019531 MB of memory 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 1867.3507 10377.2248 6895.7599 85.1114 -67873.8400 -677.7575 0.0000 0.0000 21960.8695 -27365.2812 310.3881 -49326.1506 -27190.0611 310.3380 163.1999 171.0867 310314.3516 -2.1197 -2.7575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49395000 WRITING VELOCITIES TO RESTART FILE AT STEP 49395000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 58651.3 LDB: ============== END OF LOAD BALANCING =============== 58651.3 LDB: =============== DONE WITH MIGRATION ================ 58651.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58651.6 LDB: Largest compute 140 load 0.041918 is 13.9% of average load 0.301212 LDB: Average compute 0.010294 is 3.4% of average load 0.301212 LDB: TIME 58651.6 LOAD: AVG 0.301212 MAX 0.323533 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58651.6 LOAD: AVG 0.301212 MAX 0.323533 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58651.6 LOAD: AVG 0.301212 MAX 0.317529 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58651.6 LDB: =============== DONE WITH MIGRATION ================ 58651.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49395500 -407.338 -211.442 40.7057 -211.442 -803.656 313.236 40.7057 313.236 -70.7496 GPRESSURE: 49395500 -392.658 -119.425 -18.7695 -420.157 -646.171 384.544 92.5701 -51.3065 -154.459 PRESSAVG: 49395500 29.1871 -22.5859 -5.27979 -22.5859 54.6386 17.6527 -5.27979 17.6527 10.695 GPRESSAVG: 49395500 30.3421 -23.4584 -6.89287 -21.3478 55.5037 15.5265 -5.1715 16.0489 11.1606 TIMING: 49395500 CPU: 58652.7, 0.00848354/step Wall: 58652.7, 0.00848354/step, 1.42453 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49395500 1846.7132 10436.6521 6853.3653 85.1033 -67938.4719 -778.3597 0.0000 0.0000 22194.2182 -27300.7795 313.6862 -49494.9977 -27122.3775 311.3637 -427.2479 -397.7628 311377.9684 31.5069 32.3355 PRESSURE: 49396000 -629.448 -35.5616 20.266 -35.5616 176.201 -10.0713 20.266 -10.0713 -288.115 GPRESSURE: 49396000 -563.083 78.488 193.732 -159.178 202.46 29.0576 5.15584 43.5946 -425.239 PRESSAVG: 49396000 -52.5209 -20.7907 64.3883 -20.7907 55.6639 25.8591 64.3883 25.8591 -29.1415 GPRESSAVG: 49396000 -54.3155 -18.5132 65.5187 -21.6224 53.5401 25.5532 60.6426 24.2324 -27.9393 TIMING: 49396000 CPU: 58657, 0.0084831/step Wall: 58657, 0.0084831/step, 1.42328 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49396000 1896.8270 10540.0093 6856.9330 92.1924 -67866.5946 -664.5115 0.0000 0.0000 21907.8152 -27237.3293 309.6382 -49145.1444 -27064.5944 310.7206 -247.1205 -261.9545 310467.4211 -8.6662 -9.5715 PRESSURE: 49396500 -241.368 -296.915 -292.756 -296.915 11.2943 136.114 -292.756 136.114 -380.716 GPRESSURE: 49396500 -203.777 -271.452 -205.593 -363.793 211.791 302.161 -225.587 -25.7903 -533.503 PRESSAVG: 49396500 -45.7433 -15.9439 -25.054 -15.9439 47.6687 52.9508 -25.054 52.9508 -8.52359 GPRESSAVG: 49396500 -45.6772 -13.7564 -24.0793 -15.6449 50.5803 52.4237 -25.3775 54.0389 -8.91414 TIMING: 49396500 CPU: 58661.2, 0.00848745/step Wall: 58661.2, 0.00848745/step, 1.42283 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49396500 1858.4135 10362.7476 6872.4882 84.7515 -67936.9047 -682.0582 0.0000 0.0000 21914.1043 -27526.4578 309.7271 -49440.5620 -27342.4311 310.6060 -203.5966 -175.1627 309698.1916 -2.1994 -1.3370 LDB: ============= START OF LOAD BALANCING ============== 58664.9 LDB: ============== END OF LOAD BALANCING =============== 58664.9 LDB: =============== DONE WITH MIGRATION ================ 58664.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58665.2 LDB: Largest compute 128 load 0.043733 is 14.5% of average load 0.300672 LDB: Average compute 0.010279 is 3.4% of average load 0.300672 LDB: TIME 58665.2 LOAD: AVG 0.300672 MAX 0.327826 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58665.2 LOAD: AVG 0.300672 MAX 0.327826 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58665.2 LOAD: AVG 0.300672 MAX 0.317181 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58665.2 LDB: =============== DONE WITH MIGRATION ================ 58665.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49397000 422.407 166.714 -138.603 166.714 645.927 -57.5147 -138.603 -57.5147 511.846 GPRESSURE: 49397000 290.045 20.4353 -210.06 225.237 715.669 -48.4887 -55.6885 -152.681 552.258 PRESSAVG: 49397000 -9.23041 69.4351 56.6436 69.4351 -22.0721 55.6146 56.6436 55.6146 2.23169 GPRESSAVG: 49397000 -9.83463 67.8777 54.3958 70.5583 -23.756 54.5553 56.954 56.898 2.55852 TIMING: 49397000 CPU: 58665.5, 0.0084748/step Wall: 58665.5, 0.0084748/step, 1.41953 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49397000 1848.7137 10318.6849 6869.3910 83.2601 -68116.4623 -553.7549 0.0000 0.0000 22052.5669 -27497.6006 311.6841 -49550.1675 -27325.4748 309.2902 526.7265 519.3242 310523.9067 -9.6903 -10.3440 PRESSURE: 49397500 219.732 26.1726 -363.762 26.1726 494.749 -608.771 -363.762 -608.771 221.93 GPRESSURE: 49397500 390.511 39.5539 -273.681 -177.425 585.924 -510.246 -444.353 -424.664 62.0322 PRESSAVG: 49397500 -1.27534 16.566 -26.0615 16.566 32.9834 -35.533 -26.0615 -35.533 10.9742 GPRESSAVG: 49397500 -3.07297 18.1549 -25.8388 17.3009 30.8755 -35.2252 -27.2284 -34.8656 10.5644 TIMING: 49397500 CPU: 58669.7, 0.00841209/step Wall: 58669.7, 0.00841209/step, 1.40786 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49397500 1877.9752 10288.6246 6814.0771 84.2022 -67912.0455 -624.2776 0.0000 0.0000 22001.1327 -27470.3113 310.9571 -49471.4440 -27297.8547 309.5516 312.1369 346.1554 310761.9998 14.2274 12.7890 PRESSURE: 49398000 824.04 -348.1 94.1042 -348.1 50.0278 -12.4627 94.1042 -12.4627 -236.623 GPRESSURE: 49398000 728.636 -371.268 130.662 -273.172 199.482 -1.3152 115.205 93.2215 -243.29 PRESSAVG: 49398000 57.2071 13.7418 56.2726 13.7418 10.0462 23.4184 56.2726 23.4184 -3.40318 GPRESSAVG: 49398000 57.9917 12.6124 57.5973 13.1075 8.37422 22.2492 58.232 25.4525 -2.1526 TIMING: 49398000 CPU: 58673.9, 0.00848495/step Wall: 58673.9, 0.00848495/step, 1.41887 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49398000 1855.4322 10268.0601 6835.0463 89.9883 -67874.8041 -648.4452 0.0000 0.0000 22041.7893 -27432.9330 311.5318 -49474.7224 -27263.8859 309.3189 212.4817 228.2764 309821.1465 21.2834 21.4044 LDB: ============= START OF LOAD BALANCING ============== 58678.5 LDB: ============== END OF LOAD BALANCING =============== 58678.5 LDB: =============== DONE WITH MIGRATION ================ 58678.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58678.8 LDB: Largest compute 140 load 0.042988 is 14.3% of average load 0.301436 LDB: Average compute 0.010288 is 3.4% of average load 0.301436 LDB: TIME 58678.8 LOAD: AVG 0.301436 MAX 0.333859 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58678.8 LOAD: AVG 0.301436 MAX 0.333859 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58678.8 LOAD: AVG 0.301436 MAX 0.317896 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58678.8 LDB: =============== DONE WITH MIGRATION ================ 58678.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49398500 -258.297 -151.741 -49.2945 -151.741 19.2027 -327.796 -49.2945 -327.796 -398.062 GPRESSURE: 49398500 -222.565 -31.3595 -17.466 -81.8464 64.0933 -271.33 -4.85622 -215.139 -348.961 PRESSAVG: 49398500 64.322 61.1616 -18.3515 61.1616 10.3034 0.536452 -18.3515 0.536452 18.7607 GPRESSAVG: 49398500 65.0717 62.0897 -17.4396 62.328 9.86808 0.0601858 -18.8923 -0.752209 17.626 TIMING: 49398500 CPU: 58678.2, 0.00861204/step Wall: 58678.2, 0.00861205/step, 1.43893 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49398500 1839.1482 10356.6777 6854.6647 75.5131 -67618.8469 -745.7933 0.0000 0.0000 21855.0499 -27383.5867 308.8925 -49238.6366 -27217.3448 310.3491 -212.3856 -169.1440 309980.9692 31.1287 30.8552 PRESSURE: 49399000 -1044.64 -75.5243 321.533 -75.5243 306.191 -33.3074 321.533 -33.3074 -864.529 GPRESSURE: 49399000 -977.77 -79.5209 304.291 -236.876 166.754 41.3736 102.742 61.3234 -846.111 PRESSAVG: 49399000 28.0764 39.9092 -17.9827 39.9092 40.4019 -14.3505 -17.9827 -14.3505 7.24932 GPRESSAVG: 49399000 28.8154 39.9529 -18.4661 39.2378 40.0173 -13.6297 -19.8686 -15.9614 6.42257 TIMING: 49399000 CPU: 58682.5, 0.00854666/step Wall: 58682.5, 0.00854666/step, 1.42682 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49399000 1937.4944 10209.4044 6893.3850 86.0268 -68217.8608 -603.3411 0.0000 0.0000 22181.2025 -27513.6888 313.5022 -49694.8913 -27343.6674 309.9140 -534.3250 -552.3758 308760.0368 25.2426 25.0851 PRESSURE: 49399500 572.104 134.186 -57.7688 134.186 -381.659 -225.487 -57.7688 -225.487 -144.611 GPRESSURE: 49399500 620.256 -16.9432 170.845 68.5984 -371.682 -296.443 -103.32 -74.027 -181.657 PRESSAVG: 49399500 -37.1205 13.4913 15.8163 13.4913 9.69151 -25.9708 15.8163 -25.9708 -7.087 GPRESSAVG: 49399500 -36.2101 12.1489 15.5931 12.7143 12.3977 -26.0171 16.216 -28.3032 -7.69287 TIMING: 49399500 CPU: 58686.7, 0.00850477/step Wall: 58686.7, 0.00850477/step, 1.41864 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49399500 1873.4400 10326.2139 6861.1097 98.5449 -67820.7867 -715.6998 0.0000 0.0000 22015.6198 -27361.5582 311.1619 -49377.1780 -27201.2264 310.5437 15.2780 22.3058 310181.9389 -11.5053 -10.5018 LDB: ============= START OF LOAD BALANCING ============== 58692.1 LDB: ============== END OF LOAD BALANCING =============== 58692.1 LDB: =============== DONE WITH MIGRATION ================ 58692.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58692.4 LDB: Largest compute 2939 load 0.043611 is 14.5% of average load 0.300026 LDB: Average compute 0.010256 is 3.4% of average load 0.300026 LDB: TIME 58692.4 LOAD: AVG 0.300026 MAX 0.323553 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58692.4 LOAD: AVG 0.300026 MAX 0.323553 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58692.4 LOAD: AVG 0.300026 MAX 0.316009 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58692.4 LDB: =============== DONE WITH MIGRATION ================ 58692.4 Info: useSync: 1 useProxySync: 0 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 492.611 -26.9011 -169.893 -26.9011 185.928 335.338 -169.893 335.338 154.421 GPRESSURE: 49400000 415.89 24.9891 -236.6 67.8898 273.756 222.174 -121.71 408.225 209.285 PRESSAVG: 49400000 -3.07932 1.57525 23.1288 1.57525 22.6351 37.5151 23.1288 37.5151 1.66059 GPRESSAVG: 49400000 -3.65598 0.554073 21.9069 0.551171 23.722 36.8679 22.3225 38.6845 1.61471 TIMING: 49400000 CPU: 58691, 0.00855138/step Wall: 58691, 0.00855138/step, 1.42523 hours remaining, 3882.019531 MB of memory 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 1876.6652 10393.1182 6877.7320 79.5508 -67863.7520 -641.8647 0.0000 0.0000 22073.9296 -27204.6208 311.9860 -49278.5504 -27040.0799 310.8905 277.6533 299.6433 310908.2316 7.0721 7.2269 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49400000 PRESSURE: 49400500 457.905 304.734 166.794 304.734 -134.034 316.274 166.794 316.274 66.8061 GPRESSURE: 49400500 465.503 77.9075 227.008 307.997 -140.929 167.178 104.584 456.156 141.519 PRESSAVG: 49400500 25.5988 -14.3298 -35.2017 -14.3298 24.9512 26.5589 -35.2017 26.5589 -36.6938 GPRESSAVG: 49400500 26.806 -12.1242 -34.1581 -14.2412 26.3935 28.6387 -34.7726 27.2233 -38.7144 TIMING: 49400500 CPU: 58695.2, 0.00845024/step Wall: 58695.2, 0.00845024/step, 1.4072 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49400500 1782.1620 10292.9715 6871.1207 78.8750 -67703.4289 -592.4377 0.0000 0.0000 21999.6991 -27271.0383 310.9369 -49270.7374 -27098.1693 310.6035 130.2254 155.3642 311481.0554 4.6187 4.8284 PRESSURE: 49401000 41.9009 139.703 -74.7806 139.703 -246.099 800.288 -74.7806 800.288 263.974 GPRESSURE: 49401000 12.8884 70.7447 -119.816 82.2409 -249.767 693.316 -22.4567 410.015 332.946 PRESSAVG: 49401000 -6.77135 -30.5519 79.0858 -30.5519 7.12393 9.71959 79.0858 9.71959 17.6199 GPRESSAVG: 49401000 -5.83652 -28.7566 77.8092 -29.4451 7.93843 9.04333 77.6715 10.0932 18.5174 TIMING: 49401000 CPU: 58699.5, 0.00845512/step Wall: 58699.5, 0.00845511/step, 1.40684 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49401000 1843.3485 10386.4760 6817.1949 91.9650 -67745.8421 -581.7224 0.0000 0.0000 22040.8094 -27147.7707 311.5179 -49188.5801 -26976.1761 310.7103 19.9254 32.0223 310938.2703 5.9908 6.8731 PRESSURE: 49401500 951.048 117.904 -92.1331 117.904 364.895 93.9779 -92.1331 93.9779 5.1869 GPRESSURE: 49401500 966.914 98.0192 21.7885 271.732 389.504 43.3741 -231.692 189.138 73.5355 PRESSAVG: 49401500 -47.7871 -3.61702 34.3764 -3.61702 28.5476 -5.4691 34.3764 -5.4691 5.54537 GPRESSAVG: 49401500 -48.2537 -3.07072 34.3939 -2.98264 30.6706 -6.35116 32.2005 -2.12961 4.82009 TIMING: 49401500 CPU: 58703.7, 0.00843682/step Wall: 58703.7, 0.00843682/step, 1.40262 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49401500 1854.0886 10323.4223 6823.4606 82.9035 -67894.7524 -532.4410 0.0000 0.0000 22101.0800 -27242.2385 312.3698 -49343.3184 -27073.2162 310.5168 440.3768 476.6511 311101.6559 -4.5647 -4.2543 LDB: ============= START OF LOAD BALANCING ============== 58705.6 LDB: ============== END OF LOAD BALANCING =============== 58705.6 LDB: =============== DONE WITH MIGRATION ================ 58705.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58706 LDB: Largest compute 1194 load 0.042538 is 14.2% of average load 0.300242 LDB: Average compute 0.010272 is 3.4% of average load 0.300242 LDB: TIME 58706 LOAD: AVG 0.300242 MAX 0.324472 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58706 LOAD: AVG 0.300242 MAX 0.324472 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58706 LOAD: AVG 0.300242 MAX 0.316525 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58706 LDB: =============== DONE WITH MIGRATION ================ 58706 Info: useSync: 1 useProxySync: 0 PRESSURE: 49402000 -517.338 88.7117 -91.8606 88.7117 311.995 42.2091 -91.8606 42.2091 116.904 GPRESSURE: 49402000 -476.85 -115.961 31.1126 102.291 312.898 -26.2961 -151.833 -41.4454 75.8449 PRESSAVG: 49402000 -4.20945 -19.0478 -38.0878 -19.0478 13.0961 12.9281 -38.0878 12.9281 18.6798 GPRESSAVG: 49402000 -5.00422 -19.5883 -39.7939 -19.5946 12.92 12.6546 -36.6359 12.5164 18.4462 TIMING: 49402000 CPU: 58707.9, 0.00848997/step Wall: 58707.9, 0.00848997/step, 1.41028 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49402000 1868.3884 10320.3177 6905.0280 77.1204 -67928.8882 -536.9491 0.0000 0.0000 21929.0241 -27365.9585 309.9380 -49294.9826 -27193.6734 309.8417 -29.4796 -29.3692 309990.2030 9.1888 8.7873 PRESSURE: 49402500 -362.29 -173.236 -367.51 -173.236 -453.43 -526.404 -367.51 -526.404 139.048 GPRESSURE: 49402500 -290.629 -293.09 -355.205 -287.316 -442.373 -567.017 -360.498 -296.249 155.891 PRESSAVG: 49402500 -32.5248 26.6202 -15.5173 26.6202 45.6132 -41.9175 -15.5173 -41.9175 -21.3721 GPRESSAVG: 49402500 -34.3291 25.5032 -14.633 27.1195 44.6698 -42.6318 -17.5291 -40.3783 -21.7508 TIMING: 49402500 CPU: 58712.2, 0.0084711/step Wall: 58712.2, 0.0084711/step, 1.40597 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49402500 1813.9400 10267.0735 6861.7894 91.0362 -67919.6717 -617.4540 0.0000 0.0000 21997.3752 -27505.9114 310.9040 -49503.2866 -27335.6805 309.6807 -225.5572 -192.3702 310028.0945 -2.7612 -3.8034 PRESSURE: 49403000 -68.2992 -166.362 -525.09 -166.362 -272.562 -483.348 -525.09 -483.348 -612.42 GPRESSURE: 49403000 80.4038 -263.512 -514.605 -53.4485 -346.499 -490.835 -561.79 -324.376 -648.776 PRESSAVG: 49403000 36.6448 37.3448 -13.5961 37.3448 -25.3516 -17.8542 -13.5961 -17.8542 9.38845 GPRESSAVG: 49403000 34.9238 38.3574 -14.3707 38.3335 -23.7368 -18.0924 -10.8328 -17.5905 8.2686 TIMING: 49403000 CPU: 58716.4, 0.00842266/step Wall: 58716.4, 0.00842266/step, 1.39676 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49403000 1846.7061 10439.8834 6824.3596 72.9778 -67765.0663 -873.5297 0.0000 0.0000 21968.8748 -27485.7945 310.5012 -49454.6692 -27310.5906 308.8431 -317.7605 -304.9569 312178.1206 6.8939 6.4852 LDB: ============= START OF LOAD BALANCING ============== 58719.2 LDB: ============== END OF LOAD BALANCING =============== 58719.2 LDB: =============== DONE WITH MIGRATION ================ 58719.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58719.5 LDB: Largest compute 128 load 0.045569 is 15.2% of average load 0.299009 LDB: Average compute 0.010229 is 3.4% of average load 0.299009 LDB: TIME 58719.5 LOAD: AVG 0.299009 MAX 0.324968 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58719.5 LOAD: AVG 0.299009 MAX 0.324968 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58719.5 LOAD: AVG 0.299009 MAX 0.315172 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58719.5 LDB: =============== DONE WITH MIGRATION ================ 58719.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49403500 123.35 -114.284 186.218 -114.284 -255.906 58.3695 186.218 58.3695 -52.1107 GPRESSURE: 49403500 -30.4347 -38.1514 189.402 -174.836 -189.426 -51.0594 72.8721 58.8668 61.8173 PRESSAVG: 49403500 13.0048 3.20791 -44.9216 3.20791 -14.1152 -52.8097 -44.9216 -52.8097 -10.7888 GPRESSAVG: 49403500 10.8924 0.797629 -43.2274 2.06057 -15.3963 -51.7866 -43.1913 -52.216 -10.3734 TIMING: 49403500 CPU: 58720.6, 0.00842773/step Wall: 58720.6, 0.00842773/step, 1.39643 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49403500 1897.4613 10314.9440 6852.2385 73.4818 -68046.8785 -530.1182 0.0000 0.0000 21860.2179 -27578.6533 308.9655 -49438.8711 -27405.8741 309.6649 -61.5556 -52.6810 311151.2501 -3.9664 -4.9591 PRESSURE: 49404000 304.987 98.5571 -263.025 98.5571 -57.9125 -176.84 -263.025 -176.84 15.6927 GPRESSURE: 49404000 346.323 -5.06657 -361.338 141.94 63.6984 -102.501 -134.82 -76.7675 -50.7316 PRESSAVG: 49404000 63.02 -7.05851 1.20826 -7.05851 -70.9486 -64.9361 1.20826 -64.9361 15.0835 GPRESSAVG: 49404000 62.6313 -6.03867 1.18773 -6.87373 -71.6903 -64.2202 1.29181 -66.1019 14.6786 TIMING: 49404000 CPU: 58724.8, 0.00848015/step Wall: 58724.8, 0.00848015/step, 1.40394 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49404000 1841.0907 10290.4905 6850.2012 79.4834 -68108.0476 -513.6139 0.0000 0.0000 22131.0689 -27429.3266 312.7936 -49560.3956 -27255.5272 309.4143 87.5890 119.7634 309852.3379 2.3849 1.8732 PRESSURE: 49404500 419.469 -196.811 -176.657 -196.811 -469.286 -245.925 -176.657 -245.925 -433.731 GPRESSURE: 49404500 413.596 -142.933 -65.1582 -128.366 -501.265 -77.2904 -209.125 -166.743 -341.93 PRESSAVG: 49404500 -51.8532 30.115 -74.4117 30.115 -2.43947 -43.5195 -74.4117 -43.5195 19.5998 GPRESSAVG: 49404500 -52.6388 29.9061 -71.9933 27.5027 -3.69443 -44.6701 -73.5613 -43.8129 20.241 TIMING: 49404500 CPU: 58729, 0.00842329/step Wall: 58729, 0.00842329/step, 1.39335 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49404500 1824.1198 10371.6714 6872.7114 85.8501 -67749.0357 -735.7012 0.0000 0.0000 21889.9239 -27440.4602 309.3854 -49330.3841 -27274.1942 310.3178 -161.1828 -143.1993 310114.2800 -11.5643 -12.0307 LDB: ============= START OF LOAD BALANCING ============== 58732.7 LDB: ============== END OF LOAD BALANCING =============== 58732.7 LDB: =============== DONE WITH MIGRATION ================ 58732.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58733 LDB: Largest compute 128 load 0.042675 is 14.3% of average load 0.298972 LDB: Average compute 0.010235 is 3.4% of average load 0.298972 LDB: TIME 58733 LOAD: AVG 0.298972 MAX 0.320942 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58733 LOAD: AVG 0.298972 MAX 0.320942 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58733 LOAD: AVG 0.298972 MAX 0.315399 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58733 LDB: =============== DONE WITH MIGRATION ================ 58733 Info: useSync: 1 useProxySync: 0 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 -297.911 -403.988 -680.739 -403.988 -282 -297.987 -680.739 -297.987 -423.086 GPRESSURE: 49405000 -465.845 -360.307 -704.093 -150.074 -268.704 -218.346 -482.825 -141.72 -197.362 PRESSAVG: 49405000 -18.532 3.90345 -43.9141 3.90345 40.5869 -21.1442 -43.9141 -21.1442 1.6589 GPRESSAVG: 49405000 -16.792 3.98254 -44.7319 4.33463 39.8583 -20.8387 -45.1677 -21.4357 2.52001 TIMING: 49405000 CPU: 58733.3, 0.00843029/step Wall: 58733.3, 0.00843029/step, 1.39334 hours remaining, 3882.019531 MB of memory 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 1831.3224 10321.5910 6882.0662 87.4777 -67320.5583 -904.1969 0.0000 0.0000 22014.3810 -27087.9169 311.1444 -49102.2979 -26917.7166 310.0445 -334.3323 -310.6370 312642.0231 7.9046 8.5288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49405000 PRESSURE: 49405500 -194.792 -112.139 -377.476 -112.139 25.5961 23.8438 -377.476 23.8438 -854.148 GPRESSURE: 49405500 -86.8447 -87.897 -292.444 -198.067 -54.2404 116.594 -408.681 -249.624 -852.673 PRESSAVG: 49405500 6.73487 -39.765 8.63204 -39.765 15.8029 -45.4187 8.63204 -45.4187 -51.4336 GPRESSAVG: 49405500 6.22615 -39.1138 9.20627 -40.0472 15.3945 -44.9405 8.60395 -46.0997 -52.8985 TIMING: 49405500 CPU: 58737.4, 0.00835929/step Wall: 58737.4, 0.00835929/step, 1.38044 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49405500 1841.9340 10344.8029 6839.8766 79.6634 -67524.9234 -718.8683 0.0000 0.0000 21898.6028 -27238.9121 309.5080 -49137.5149 -27072.7062 310.1619 -341.1146 -331.2526 311370.3807 -9.6319 -10.4259 PRESSURE: 49406000 551.997 18.7298 -178.604 18.7298 85.0614 277.901 -178.604 277.901 -448.253 GPRESSURE: 49406000 573.126 33.1163 -127.398 -63.3054 120.683 206.074 -317.437 242.723 -492.339 PRESSAVG: 49406000 25.2853 -16.8152 -6.46275 -16.8152 -0.100336 31.5451 -6.46275 31.5451 20.9913 GPRESSAVG: 49406000 26.7933 -16.974 -5.93685 -18.3574 -1.32838 32.5219 -8.09784 28.9109 21.3316 TIMING: 49406000 CPU: 58741.6, 0.00843716/step Wall: 58741.6, 0.00843716/step, 1.39213 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49406000 1923.1305 10366.3560 6889.8097 76.1801 -67904.5335 -645.7606 0.0000 0.0000 22072.1997 -27222.6181 311.9616 -49294.8177 -27050.0368 310.6790 62.9352 67.1566 309018.5660 15.3921 15.5989 LDB: ============= START OF LOAD BALANCING ============== 58746.2 LDB: ============== END OF LOAD BALANCING =============== 58746.2 LDB: =============== DONE WITH MIGRATION ================ 58746.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58746.5 LDB: Largest compute 128 load 0.042795 is 14.2% of average load 0.300434 LDB: Average compute 0.010278 is 3.4% of average load 0.300434 LDB: TIME 58746.5 LOAD: AVG 0.300434 MAX 0.329514 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58746.5 LOAD: AVG 0.300434 MAX 0.329514 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58746.5 LOAD: AVG 0.300434 MAX 0.316511 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58746.5 LDB: =============== DONE WITH MIGRATION ================ 58746.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49406500 390.155 -189.186 614.809 -189.186 -63.9246 -77.9195 614.809 -77.9195 731.528 GPRESSURE: 49406500 363.415 -236.468 792.472 14.8125 51.3628 -37.2487 494.184 -100.939 734.473 PRESSAVG: 49406500 62.2316 -34.4309 -12.2738 -34.4309 -24.156 -12.4021 -12.2738 -12.4021 1.36694 GPRESSAVG: 49406500 62.127 -33.8789 -12.4021 -35.8743 -24.5113 -12.938 -12.2683 -12.6162 1.77124 TIMING: 49406500 CPU: 58745.9, 0.00853775/step Wall: 58745.9, 0.00853775/step, 1.40754 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49406500 1884.8615 10437.1187 6895.8052 90.5263 -68104.4316 -367.1093 0.0000 0.0000 21701.4446 -27461.7847 306.7214 -49163.2293 -27288.2361 310.6384 352.5862 383.0834 310130.2454 13.1475 13.1290 PRESSURE: 49407000 -926.908 224.093 20.5065 224.093 -638.521 215.492 20.5065 215.492 97.4325 GPRESSURE: 49407000 -736.489 349.064 92.7308 130.185 -793.27 307.966 80.3131 258.66 119.768 PRESSAVG: 49407000 44.1603 9.1239 -34.1099 9.1239 -16.3893 10.191 -34.1099 10.191 3.68914 GPRESSAVG: 49407000 43.804 9.46488 -34.2891 11.1069 -17.6158 10.2108 -33.1028 11.5741 3.62782 TIMING: 49407000 CPU: 58750.1, 0.0083769/step Wall: 58750.1, 0.0083769/step, 1.37986 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49407000 1893.2572 10239.8860 6905.5747 87.6160 -67608.2391 -783.2191 0.0000 0.0000 22053.0311 -27212.0933 311.6907 -49265.1244 -27039.5379 310.3391 -489.3323 -469.9969 310218.2893 10.4867 9.9387 PRESSURE: 49407500 244.177 -104.786 -11.4137 -104.786 258.275 -195.872 -11.4137 -195.872 163.583 GPRESSURE: 49407500 369.919 -88.779 -187.721 -248.567 64.6133 -290.144 114.469 -158.702 237.04 PRESSAVG: 49407500 -95.333 77.3695 -77.4424 77.3695 47.7622 -3.09729 -77.4424 -3.09729 37.8457 GPRESSAVG: 49407500 -96.3927 74.301 -77.6036 78.313 50.2062 -3.58031 -76.2427 -4.53244 38.6345 TIMING: 49407500 CPU: 58754.3, 0.00834829/step Wall: 58754.3, 0.00834829/step, 1.37399 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49407500 1887.9899 10178.9854 6893.6289 93.2167 -67655.0820 -583.2408 0.0000 0.0000 21662.5745 -27521.9274 306.1721 -49184.5019 -27352.9651 309.6331 222.0115 223.8574 311464.6800 -3.2417 -2.5173 LDB: ============= START OF LOAD BALANCING ============== 58759.6 LDB: ============== END OF LOAD BALANCING =============== 58759.6 LDB: =============== DONE WITH MIGRATION ================ 58759.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58759.9 LDB: Largest compute 1480 load 0.042483 is 14.2% of average load 0.299657 LDB: Average compute 0.010232 is 3.4% of average load 0.299657 LDB: TIME 58759.9 LOAD: AVG 0.299657 MAX 0.320502 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58759.9 LOAD: AVG 0.299657 MAX 0.320502 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58759.9 LOAD: AVG 0.299657 MAX 0.316055 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58759.9 LDB: =============== DONE WITH MIGRATION ================ 58759.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49408000 176.13 45.6299 -90.681 45.6299 -422.039 104.973 -90.681 104.973 176.355 GPRESSURE: 49408000 223.503 24.9039 -149.418 -331.611 -427.053 8.77157 -35.122 -26.0088 173.632 PRESSAVG: 49408000 -30.5467 74.6447 -8.95249 74.6447 3.32396 34.6619 -8.95249 34.6619 22.6355 GPRESSAVG: 49408000 -30.1357 73.5567 -9.12148 75.0013 3.46557 33.4133 -9.61114 35.3902 21.8491 TIMING: 49408000 CPU: 58758.5, 0.00840063/step Wall: 58758.5, 0.00840063/step, 1.38144 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49408000 1811.1939 10122.7721 6872.0881 82.3917 -67879.3523 -515.7659 0.0000 0.0000 21814.1304 -27692.5420 308.3141 -49506.6724 -27525.7389 307.4561 -23.1845 -9.9729 311819.4421 -1.5291 -1.6070 PRESSURE: 49408500 464.725 89.8489 33.5362 89.8489 -159.057 -277.607 33.5362 -277.607 394.649 GPRESSURE: 49408500 628.624 -180.151 114.022 71.715 -267.488 -123.242 6.65541 -100.912 373.656 PRESSAVG: 49408500 -28.4771 -26.0952 -36.8421 -26.0952 65.8713 -27.242 -36.8421 -27.242 -4.6057 GPRESSAVG: 49408500 -29.5919 -26.0923 -36.318 -23.3343 64.1421 -26.4985 -35.8157 -26.0607 -1.75837 TIMING: 49408500 CPU: 58762.7, 0.00838486/step Wall: 58762.7, 0.00838486/step, 1.37768 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49408500 1901.2622 10287.2320 6881.2799 76.7926 -67918.4768 -514.6227 0.0000 0.0000 22026.5058 -27260.0270 311.3158 -49286.5329 -27088.6859 308.9862 233.4394 244.9307 312043.4967 10.9295 10.9306 PRESSURE: 49409000 -317.84 -425.773 16.5835 -425.773 -814.072 91.7379 16.5835 91.7379 -684.271 GPRESSURE: 49409000 -295.153 -266.879 50.7342 -162.937 -726.297 61.2129 -130.857 -8.73751 -733.954 PRESSAVG: 49409000 -35.6677 5.76403 17.7634 5.76403 -3.92705 -3.35415 17.7634 -3.35415 -12.8174 GPRESSAVG: 49409000 -36.8743 5.1005 16.5997 2.8284 -4.90161 -2.30933 17.3552 -4.72232 -12.7248 TIMING: 49409000 CPU: 58766.9, 0.00837308/step Wall: 58766.9, 0.00837308/step, 1.37458 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49409000 1863.0852 10419.1706 6856.4021 94.4762 -67505.6395 -726.2694 0.0000 0.0000 21913.2616 -27085.5133 309.7152 -48998.7749 -26911.9258 309.6758 -605.3942 -585.1350 311860.7696 -17.4707 -18.1669 PRESSURE: 49409500 -168.531 342.095 186.703 342.095 514.849 267.603 186.703 267.603 18.6665 GPRESSURE: 49409500 6.77269 455.532 207.802 -51.8063 368.566 186.404 313.305 448.601 -57.4429 PRESSAVG: 49409500 -58.1412 -20.2955 3.15048 -20.2955 9.67866 -50.5805 3.15048 -50.5805 20.2476 GPRESSAVG: 49409500 -59.4801 -19.4147 4.19893 -23.647 8.02158 -51.5874 3.75144 -48.3717 19.1586 TIMING: 49409500 CPU: 58771.1, 0.00838532/step Wall: 58771.1, 0.00838532/step, 1.37543 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49409500 1880.1836 10390.1848 6833.1148 81.7103 -67898.7699 -522.3817 0.0000 0.0000 21995.0548 -27240.9033 310.8712 -49235.9581 -27071.9075 310.4147 121.6615 105.9652 310963.0151 -9.4050 -10.7666 LDB: ============= START OF LOAD BALANCING ============== 58773 LDB: ============== END OF LOAD BALANCING =============== 58773 LDB: =============== DONE WITH MIGRATION ================ 58773 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58773.4 LDB: Largest compute 130 load 0.041895 is 14.0% of average load 0.298354 LDB: Average compute 0.010237 is 3.4% of average load 0.298354 LDB: TIME 58773.4 LOAD: AVG 0.298354 MAX 0.322258 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58773.4 LOAD: AVG 0.298354 MAX 0.322258 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58773.4 LOAD: AVG 0.298354 MAX 0.314666 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58773.4 LDB: =============== DONE WITH MIGRATION ================ 58773.4 Info: useSync: 1 useProxySync: 0 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 398.09 169.072 410.286 169.072 99.8425 47.0798 410.286 47.0798 208.288 GPRESSURE: 49410000 332.339 91.0269 258.08 281.76 106.831 27.0708 466.736 189.523 401.297 PRESSAVG: 49410000 25.6145 11.3551 12.0002 11.3551 -43.5643 15.693 12.0002 15.693 0.15671 GPRESSAVG: 49410000 24.5365 11.4239 11.1715 13.1161 -45.2817 14.2659 10.7913 13.5129 -0.602892 TIMING: 49410000 CPU: 58775.3, 0.00846792/step Wall: 58775.3, 0.00846792/step, 1.3878 hours remaining, 3882.019531 MB of memory 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 1861.9975 10375.3758 6782.6104 84.0184 -67501.0948 -827.1248 0.0000 0.0000 22011.6443 -27212.5732 311.1057 -49224.2174 -27033.4914 310.5458 235.4067 280.1555 309811.0381 -5.9310 -7.1160 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49410000 PRESSURE: 49410500 145.426 -250.521 20.666 -250.521 485.975 103.823 20.666 103.823 -213.195 GPRESSURE: 49410500 177.268 -206.621 -29.87 -37.3628 476.928 199.124 180.14 11.0303 -121.336 PRESSAVG: 49410500 -24.383 -24.5162 3.75363 -24.5162 37.6228 20.3373 3.75363 20.3373 13.0075 GPRESSAVG: 49410500 -22.8083 -24.3901 2.25173 -24.0783 39.7967 20.3764 3.7657 19.5019 11.0832 TIMING: 49410500 CPU: 58779.5, 0.00839923/step Wall: 58779.5, 0.00839923/step, 1.37537 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49410500 1823.3147 10325.5528 6836.4823 78.3481 -67845.7269 -525.3311 0.0000 0.0000 21956.3947 -27350.9654 310.3248 -49307.3601 -27183.1127 310.4358 139.4020 177.6200 310727.9097 8.7491 9.3572 PRESSURE: 49411000 -169.423 6.65412 -89.1921 6.65412 -429.874 112.334 -89.1921 112.334 -609.175 GPRESSURE: 49411000 -260.602 -67.9161 1.00665 42.051 -345.067 103.552 38.9693 8.23568 -589.033 PRESSAVG: 49411000 48.1797 0.186426 47.4041 0.186426 -54.2011 -51.5128 47.4041 -51.5128 32.8978 GPRESSAVG: 49411000 46.9052 -1.23835 48.668 -1.09247 -55.2815 -51.4033 47.6676 -52.1506 34.769 TIMING: 49411000 CPU: 58783.7, 0.00836926/step Wall: 58783.7, 0.00836926/step, 1.3693 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49411000 1809.2531 10141.3024 6961.0705 87.4549 -67265.2828 -934.8453 0.0000 0.0000 22007.8456 -27193.2016 311.0520 -49201.0472 -27016.6359 310.9966 -402.8236 -398.2342 311660.6855 8.9588 8.7976 LDB: ============= START OF LOAD BALANCING ============== 58786.5 LDB: ============== END OF LOAD BALANCING =============== 58786.5 LDB: =============== DONE WITH MIGRATION ================ 58786.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58786.8 LDB: Largest compute 1458 load 0.040584 is 13.5% of average load 0.300360 LDB: Average compute 0.010241 is 3.4% of average load 0.300360 LDB: TIME 58786.8 LOAD: AVG 0.30036 MAX 0.323743 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58786.8 LOAD: AVG 0.30036 MAX 0.323743 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58786.8 LOAD: AVG 0.30036 MAX 0.316429 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58786.8 LDB: =============== DONE WITH MIGRATION ================ 58786.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49411500 828.651 -180.7 84.3741 -180.7 315.943 -150.883 84.3741 -150.883 -574.612 GPRESSURE: 49411500 829.197 -217.157 171.385 -121.771 213.944 -6.05117 -13.4258 -82.7674 -428.036 PRESSAVG: 49411500 -53.1587 8.25284 -0.537378 8.25284 43.16 63.0938 -0.537378 63.0938 37.025 GPRESSAVG: 49411500 -53.5669 9.86344 -1.40742 9.09822 43.4973 63.1973 -2.28267 62.9315 37.222 TIMING: 49411500 CPU: 58787.9, 0.00844786/step Wall: 58787.9, 0.00844787/step, 1.38099 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49411500 1820.2548 10191.4304 6904.2146 93.9942 -67519.2625 -726.8272 0.0000 0.0000 22039.6528 -27196.5429 311.5016 -49236.1957 -27026.5925 310.6681 189.9939 205.0350 310887.3799 9.0088 9.0508 PRESSURE: 49412000 -97.7496 -101.527 47.486 -101.527 383.919 -459.224 47.486 -459.224 83.0902 GPRESSURE: 49412000 -115.538 47.5148 131.565 -91.0037 331.12 -468.141 -95.3478 -342.66 160.327 PRESSAVG: 49412000 -57.9184 -11.4933 6.68501 -11.4933 47.99 16.2288 6.68501 16.2288 37.7758 GPRESSAVG: 49412000 -58.2176 -10.4187 6.28551 -12.3153 47.9136 17.4544 7.8102 16.8671 37.8958 TIMING: 49412000 CPU: 58792.1, 0.00843158/step Wall: 58792.1, 0.00843158/step, 1.37716 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49412000 1806.9861 10293.3929 6910.7404 82.0106 -67683.1892 -559.3608 0.0000 0.0000 21857.1252 -27292.2949 308.9218 -49149.4201 -27131.9597 310.0653 123.0865 125.3030 310529.8558 9.2825 9.1973 PRESSURE: 49412500 -124.916 160.229 50.8524 160.229 222.549 40.0208 50.8524 40.0208 257.568 GPRESSURE: 49412500 -118.789 147.189 44.0821 279.793 184.157 98.3979 -23.5556 93.5966 363.41 PRESSAVG: 49412500 -77.4548 41.4251 35.6507 41.4251 60.7189 -20.5827 35.6507 -20.5827 -40.4696 GPRESSAVG: 49412500 -76.1767 41.3155 35.1723 39.9502 61.4912 -20.843 36.9436 -19.9412 -40.3053 TIMING: 49412500 CPU: 58796.3, 0.00843518/step Wall: 58796.3, 0.00843518/step, 1.37657 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49412500 1842.4401 10459.9539 6883.4288 80.8896 -67435.5239 -748.3086 0.0000 0.0000 22083.6696 -26833.4504 312.1237 -48917.1201 -26654.9916 310.9615 118.4000 142.9257 311871.7470 -19.0685 -18.3302 LDB: ============= START OF LOAD BALANCING ============== 58800 LDB: ============== END OF LOAD BALANCING =============== 58800 LDB: =============== DONE WITH MIGRATION ================ 58800 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58800.3 LDB: Largest compute 130 load 0.043266 is 14.5% of average load 0.299275 LDB: Average compute 0.010246 is 3.4% of average load 0.299275 LDB: TIME 58800.3 LOAD: AVG 0.299275 MAX 0.321763 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58800.3 LOAD: AVG 0.299275 MAX 0.321763 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58800.3 LOAD: AVG 0.299275 MAX 0.315197 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58800.3 LDB: =============== DONE WITH MIGRATION ================ 58800.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49413000 95.9933 41.5533 388.51 41.5533 -138.575 256.161 388.51 256.161 -482.2 GPRESSURE: 49413000 -104.16 49.6306 249.281 115.222 -61.824 302.713 437.273 260.039 -276.044 PRESSAVG: 49413000 -85.4768 66.1568 18.0388 66.1568 63.5842 31.0894 18.0388 31.0894 2.45668 GPRESSAVG: 49413000 -86.3202 65.5924 17.8249 64.6055 65.1305 33.2519 15.5347 31.9347 2.41748 TIMING: 49413000 CPU: 58800.6, 0.00844241/step Wall: 58800.6, 0.00844241/step, 1.37658 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49413000 1925.0446 10378.6328 6862.6807 80.2542 -67813.6673 -540.2875 0.0000 0.0000 22001.4602 -27105.8822 310.9618 -49107.3425 -26937.1102 310.5507 -174.9272 -147.3427 311150.2223 -6.4786 -6.2574 PRESSURE: 49413500 -505.663 -319.3 415.246 -319.3 -210.895 133.833 415.246 133.833 -256.774 GPRESSURE: 49413500 -526.493 -154.447 258.676 -364.788 -32.709 85.0131 247.243 214.486 -385.512 PRESSAVG: 49413500 -44.3423 28.7188 18.7104 28.7188 15.4281 -42.0362 18.7104 -42.0362 -2.43318 GPRESSAVG: 49413500 -43.7053 29.9069 19.8156 29.1838 15.4132 -43.1232 17.844 -42.0066 -3.43252 TIMING: 49413500 CPU: 58804.8, 0.00846863/step Wall: 58804.8, 0.00846863/step, 1.37968 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49413500 1848.6810 10339.3095 6909.2337 73.0486 -67793.9937 -760.1576 0.0000 0.0000 22145.7117 -27238.1667 313.0006 -49383.8784 -27066.0048 310.6569 -324.4441 -314.9046 312246.8678 -10.4491 -10.5749 PRESSURE: 49414000 -13.6357 247.993 -49.259 247.993 212.585 372.443 -49.259 372.443 80.1447 GPRESSURE: 49414000 80.3621 192.347 1.48251 232.125 137.985 380.707 45.7576 48.4592 193.898 PRESSAVG: 49414000 -11.7811 43.0907 41.4079 43.0907 44.6897 15.1818 41.4079 15.1818 -1.08467 GPRESSAVG: 49414000 -10.4854 43.4445 43.4332 40.1217 42.5976 17.2536 41.0796 13.773 -1.67402 TIMING: 49414000 CPU: 58809, 0.0083906/step Wall: 58809, 0.0083906/step, 1.3658 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49414000 1833.9470 10368.8823 6851.6172 88.2223 -67951.4250 -443.4805 0.0000 0.0000 21926.7397 -27325.4971 309.9057 -49252.2368 -27152.6033 310.3716 93.0315 137.4149 311434.8380 10.6080 10.1461 LDB: ============= START OF LOAD BALANCING ============== 58813.5 LDB: ============== END OF LOAD BALANCING =============== 58813.5 LDB: =============== DONE WITH MIGRATION ================ 58813.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58813.8 LDB: Largest compute 2882 load 0.045290 is 15.1% of average load 0.299269 LDB: Average compute 0.010253 is 3.4% of average load 0.299269 LDB: TIME 58813.8 LOAD: AVG 0.299269 MAX 0.327977 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58813.8 LOAD: AVG 0.299269 MAX 0.327977 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58813.8 LOAD: AVG 0.299269 MAX 0.315172 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58813.8 LDB: =============== DONE WITH MIGRATION ================ 58813.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49414500 448.309 130.253 162.42 130.253 -32.2442 -187.081 162.42 -187.081 418.177 GPRESSURE: 49414500 401.926 73.4322 242.913 28.6047 230.506 -237.977 26.3586 -129.614 342.406 PRESSAVG: 49414500 3.88494 39.8176 28.5543 39.8176 23.4231 76.4395 28.5543 76.4395 32.811 GPRESSAVG: 49414500 4.56795 39.1414 27.8296 37.1409 22.1914 76.3587 27.1173 76.2694 32.0331 TIMING: 49414500 CPU: 58813.2, 0.00842417/step Wall: 58813.2, 0.00842417/step, 1.3701 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49414500 1907.2925 10339.3255 6823.4182 83.8393 -67947.3903 -411.0473 0.0000 0.0000 21998.2790 -27206.2830 310.9168 -49204.5621 -27031.5638 311.1648 278.0805 324.9458 310777.3764 20.0397 19.5975 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 716.181 297.883 88.6646 297.883 494.846 29.3358 88.6646 29.3358 282.099 GPRESSURE: 49415000 661.102 340.381 160.607 441.052 443.889 170.746 176.063 -56.0896 500.924 PRESSAVG: 49415000 10.9275 38.0362 46.1681 38.0362 27.7465 40.1589 46.1681 40.1589 26.4993 GPRESSAVG: 49415000 10.7287 37.697 47.0512 38.2705 26.9138 40.8879 44.5077 39.1259 25.9573 TIMING: 49415000 CPU: 58817.4, 0.00839272/step Wall: 58817.4, 0.00839273/step, 1.36382 hours remaining, 3882.019531 MB of memory 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 1788.2650 10562.2057 6850.1169 75.3281 -68099.8227 -441.8553 0.0000 0.0000 21809.1080 -27456.6542 308.2431 -49265.7622 -27283.4543 309.7889 497.7085 535.3049 310019.6468 21.7244 21.2000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49415000 PRESSURE: 49415500 215.168 15.2879 -181.427 15.2879 390.007 -28.2207 -181.427 -28.2207 202.306 GPRESSURE: 49415500 213.817 205.487 -96.3428 42.7744 373.509 -122.759 -162.439 -111.463 256.524 PRESSAVG: 49415500 91.0552 36.9961 -36.3074 36.9961 -66.117 26.7079 -36.3074 26.7079 56.4624 GPRESSAVG: 49415500 90.0409 37.6467 -36.4509 35.8172 -66.0007 27.0141 -36.5078 24.9081 57.2694 TIMING: 49415500 CPU: 58821.6, 0.00839143/step Wall: 58821.6, 0.00839143/step, 1.36244 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49415500 1842.7107 10175.0313 6843.7703 69.3765 -67979.7997 -475.8395 0.0000 0.0000 21762.9113 -27761.8391 307.5902 -49524.7504 -27595.3624 308.8252 269.1602 281.2833 311690.2272 27.1335 27.1032 LDB: ============= START OF LOAD BALANCING ============== 58826.9 LDB: ============== END OF LOAD BALANCING =============== 58826.9 LDB: =============== DONE WITH MIGRATION ================ 58826.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58827.3 LDB: Largest compute 2942 load 0.041335 is 13.8% of average load 0.298983 LDB: Average compute 0.010220 is 3.4% of average load 0.298983 LDB: TIME 58827.3 LOAD: AVG 0.298983 MAX 0.326874 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58827.3 LOAD: AVG 0.298983 MAX 0.326874 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58827.3 LOAD: AVG 0.298983 MAX 0.314972 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58827.3 LDB: =============== DONE WITH MIGRATION ================ 58827.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49416000 365.965 84.9096 157.612 84.9096 310.523 -309.284 157.612 -309.284 -95.1795 GPRESSURE: 49416000 244.781 -8.365 229.535 47.1164 430.498 -359.294 204.017 -225.129 -129.169 PRESSAVG: 49416000 -9.69056 2.21578 16.8293 2.21578 1.12984 13.1983 16.8293 13.1983 -12.7677 GPRESSAVG: 49416000 -10.9594 3.0508 14.201 3.62509 1.80733 13.3023 18.5906 15.1721 -11.4051 TIMING: 49416000 CPU: 58825.8, 0.00847679/step Wall: 58825.8, 0.00847679/step, 1.37512 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49416000 1814.3701 10424.3724 6827.8519 74.4853 -67977.4593 -416.1470 0.0000 0.0000 21992.4196 -27260.1070 310.8340 -49252.5266 -27094.8857 308.8538 193.7695 182.0367 310905.8775 -7.1095 -6.8524 PRESSURE: 49416500 -253.67 139.039 -325.957 139.039 -379.476 90.0113 -325.957 90.0113 -609.758 GPRESSURE: 49416500 -208.035 110.131 -324.428 31.9794 -413.105 137.985 -107.605 54.6982 -626.588 PRESSAVG: 49416500 1.07633 63.3762 -49.1993 63.3762 27.4948 10.2195 -49.1993 10.2195 40.5324 GPRESSAVG: 49416500 0.57486 63.1499 -49.1168 62.8724 27.3192 9.60159 -48.3445 10.9977 40.0772 TIMING: 49416500 CPU: 58830, 0.00837113/step Wall: 58830, 0.00837113/step, 1.35682 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49416500 1938.4773 10277.6628 6863.5484 93.0512 -67868.6221 -574.6995 0.0000 0.0000 21936.1441 -27334.4377 310.0386 -49270.5819 -27159.4853 310.4880 -414.3010 -415.9091 310484.1817 23.0345 22.6571 PRESSURE: 49417000 59.7222 -127.56 103.987 -127.56 207.62 80.561 103.987 80.561 362.183 GPRESSURE: 49417000 50.725 -127.392 117.091 -62.878 144.586 78.6851 -99.0636 -47.0691 448.153 PRESSAVG: 49417000 -14.6545 47.4634 -5.23576 47.4634 37.1478 -6.45406 -5.23576 -6.45406 -14.3252 GPRESSAVG: 49417000 -14.0673 46.4275 -5.40334 47.0298 37.9828 -8.27586 -5.6178 -5.6193 -12.9025 TIMING: 49417000 CPU: 58834.2, 0.0084464/step Wall: 58834.2, 0.0084464/step, 1.36785 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49417000 1792.7374 10450.8749 6834.7075 79.5016 -67710.9404 -549.7885 0.0000 0.0000 21949.6503 -27153.2571 310.2295 -49102.9074 -26984.3099 310.3524 209.8416 214.4878 311431.0340 2.7227 3.6710 PRESSURE: 49417500 187.919 -88.5791 49.8054 -88.5791 272.316 -179.426 49.8054 -179.426 -110.667 GPRESSURE: 49417500 247.041 60.643 97.089 -217.488 314.47 -151.328 56.2782 -229.335 -202.003 PRESSAVG: 49417500 55.0253 38.6812 -69.2926 38.6812 -52.2499 1.34781 -69.2926 1.34781 -28.7778 GPRESSAVG: 49417500 57.2749 38.5265 -68.5954 39.3385 -51.0915 1.86407 -69.0883 1.18798 -27.1323 TIMING: 49417500 CPU: 58838.4, 0.00836528/step Wall: 58838.4, 0.00836528/step, 1.35355 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49417500 1883.7349 10243.8819 6856.1386 85.0421 -67975.9601 -385.6814 0.0000 0.0000 21902.5944 -27390.2496 309.5644 -49292.8440 -27229.3495 310.2509 116.5227 119.8362 311243.1380 -8.6675 -6.9830 LDB: ============= START OF LOAD BALANCING ============== 58840.4 LDB: ============== END OF LOAD BALANCING =============== 58840.4 LDB: =============== DONE WITH MIGRATION ================ 58840.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58840.7 LDB: Largest compute 1414 load 0.043156 is 14.4% of average load 0.298994 LDB: Average compute 0.010223 is 3.4% of average load 0.298994 LDB: TIME 58840.7 LOAD: AVG 0.298994 MAX 0.325317 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58840.7 LOAD: AVG 0.298994 MAX 0.325317 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58840.7 LOAD: AVG 0.298994 MAX 0.315072 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58840.7 LDB: =============== DONE WITH MIGRATION ================ 58840.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49418000 -609.58 -374.615 69.3863 -374.615 12.0147 -202.017 69.3863 -202.017 -485.491 GPRESSURE: 49418000 -598.04 -342.387 -30.8879 -234.051 -79.1887 -297.262 49.2788 -152.079 -314.145 PRESSAVG: 49418000 -2.81369 -14.9516 4.54279 -14.9516 -6.66577 -15.5568 4.54279 -15.5568 21.8319 GPRESSAVG: 49418000 -3.54576 -13.7234 3.01882 -17.6737 -3.31062 -15.8138 4.60667 -15.8336 22.3125 TIMING: 49418000 CPU: 58842.6, 0.0083928/step Wall: 58842.6, 0.0083928/step, 1.35684 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49418000 1905.0978 10258.9776 6870.8879 87.1968 -67721.4045 -666.7395 0.0000 0.0000 22117.2897 -27148.6943 312.5989 -49265.9839 -26975.2818 310.1626 -361.0188 -330.4579 309921.4008 4.1175 5.1520 PRESSURE: 49418500 103.022 -11.6378 411.607 -11.6378 -272.458 -51.1591 411.607 -51.1591 27.7097 GPRESSURE: 49418500 -60.0765 278.867 492.732 -161.024 -111.387 148.174 256.369 -94.6072 34.6609 PRESSAVG: 49418500 3.99893 13.4326 66.8494 13.4326 11.3493 -16.5197 66.8494 -16.5197 32.6991 GPRESSAVG: 49418500 4.39901 13.253 66.8592 13.7444 10.2489 -17.8785 68.7625 -17.317 33.6844 TIMING: 49418500 CPU: 58846.8, 0.0083869/step Wall: 58846.8, 0.0083869/step, 1.35472 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49418500 1855.0024 10395.0331 6830.1795 82.1603 -67600.3837 -816.2031 0.0000 0.0000 21965.7953 -27288.4163 310.4577 -49254.2115 -27112.4740 310.9983 -47.2419 -45.6009 310531.1919 16.0158 16.1107 PRESSURE: 49419000 532.713 196.435 316.577 196.435 -141.01 -0.544346 316.577 -0.544346 -220.398 GPRESSURE: 49419000 509.068 161.567 331.285 202.442 -175.527 72.0869 203.01 -36.0871 -134.657 PRESSAVG: 49419000 12.4759 19.9737 87.947 19.9737 10.6375 62.8735 87.947 62.8735 7.87912 GPRESSAVG: 49419000 15.8722 21.0144 85.2305 19.6767 8.70647 62.942 86.7045 60.9016 7.86939 TIMING: 49419000 CPU: 58851, 0.00843817/step Wall: 58851, 0.00843817/step, 1.36183 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49419000 1900.8676 10340.4599 6894.5163 81.9989 -67795.0610 -653.0111 0.0000 0.0000 22074.5024 -27155.7270 311.9941 -49230.2293 -26988.7137 310.3185 57.1016 66.2948 311395.1372 10.3309 10.8160 LDB: ============= START OF LOAD BALANCING ============== 58853.8 LDB: ============== END OF LOAD BALANCING =============== 58853.8 LDB: =============== DONE WITH MIGRATION ================ 58853.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58854.2 LDB: Largest compute 2961 load 0.043473 is 14.6% of average load 0.298602 LDB: Average compute 0.010237 is 3.4% of average load 0.298602 LDB: TIME 58854.2 LOAD: AVG 0.298602 MAX 0.32322 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58854.2 LOAD: AVG 0.298602 MAX 0.32322 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58854.2 LOAD: AVG 0.298602 MAX 0.314932 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58854.2 LDB: =============== DONE WITH MIGRATION ================ 58854.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49419500 586.929 -87.1535 -46.8153 -87.1535 24.4063 -89.8226 -46.8153 -89.8226 362.789 GPRESSURE: 49419500 550.513 8.76136 19.552 -206.069 154.164 -49.4426 87.7106 -87.362 314.217 PRESSAVG: 49419500 18.3509 -18.1025 15.689 -18.1025 -66.8353 -4.99685 15.689 -4.99685 2.44182 GPRESSAVG: 49419500 17.0777 -18.4966 17.4534 -17.4342 -66.2317 -5.75167 17.002 -3.11383 3.33809 TIMING: 49419500 CPU: 58855.2, 0.00839417/step Wall: 58855.2, 0.00839417/step, 1.35356 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49419500 1860.0170 10400.9519 6859.2621 90.5687 -67966.6373 -511.0027 0.0000 0.0000 22160.2693 -27106.5711 313.2063 -49266.8403 -26928.3334 310.5207 324.7080 339.6312 310175.5448 -15.3475 -15.2720 PRESSURE: 49420000 -176.23 369.207 163.731 369.207 -259.576 -58.0448 163.731 -58.0448 -19.6199 GPRESSURE: 49420000 -110.309 297.163 93.444 477.198 -156.432 20.3895 239.465 -120.442 -114.46 PRESSAVG: 49420000 -16.9867 52.9937 -8.84865 52.9937 -20.8797 -20.094 -8.84865 -20.094 -8.10574 GPRESSAVG: 49420000 -15.1039 52.43 -8.69841 51.9287 -19.5412 -19.3315 -9.97336 -20.0409 -10.6591 TIMING: 49420000 CPU: 58859.4, 0.00836259/step Wall: 58859.4, 0.00836259/step, 1.34731 hours remaining, 3882.019531 MB of memory 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 1865.9544 10359.8523 6864.8037 80.7203 -67488.5771 -742.6477 0.0000 0.0000 21967.8163 -27092.0778 310.4863 -49059.8941 -26916.5041 310.3329 -151.8084 -127.0668 311333.8620 -15.3241 -15.1014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49420000 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: 49420500 185.34 364.185 -27.7977 364.185 368.21 -172.311 -27.7977 -172.311 392.351 GPRESSURE: 49420500 290.17 341.14 -154.666 338.808 361.7 -214.099 49.5084 -317.475 286.395 PRESSAVG: 49420500 -101.385 34.7873 16.893 34.7873 82.6061 -12.3536 16.893 -12.3536 40.3904 GPRESSAVG: 49420500 -102.05 35.3712 15.5685 36.4645 81.6325 -12.2104 17.8908 -12.6078 41.4066 TIMING: 49420500 CPU: 58863.6, 0.00842692/step Wall: 58863.6, 0.00842693/step, 1.3565 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49420500 1900.7847 10438.3070 6829.1370 88.0883 -67902.6692 -597.3068 0.0000 0.0000 22069.9468 -27173.7121 311.9297 -49243.6590 -27004.1791 310.1496 315.3004 312.7550 309449.0931 7.2039 6.9963 LDB: ============= START OF LOAD BALANCING ============== 58867.3 LDB: ============== END OF LOAD BALANCING =============== 58867.3 LDB: =============== DONE WITH MIGRATION ================ 58867.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58867.6 LDB: Largest compute 1414 load 0.045646 is 15.2% of average load 0.299425 LDB: Average compute 0.010241 is 3.4% of average load 0.299425 LDB: TIME 58867.6 LOAD: AVG 0.299425 MAX 0.325173 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58867.6 LOAD: AVG 0.299425 MAX 0.325173 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58867.6 LOAD: AVG 0.299425 MAX 0.3157 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58867.6 LDB: =============== DONE WITH MIGRATION ================ 58867.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49421000 217.119 127.398 -62.5269 127.398 -113.829 177.489 -62.5269 177.489 -155.993 GPRESSURE: 49421000 163.602 154.425 -111.226 135.041 73.9474 227.079 25.3476 170.745 -214.629 PRESSAVG: 49421000 -14.0626 38.0886 7.92615 38.0886 50.7406 -7.90956 7.92615 -7.90956 -20.4733 GPRESSAVG: 49421000 -15.1906 35.8018 8.51145 37.4875 51.0535 -8.71616 7.63637 -6.92251 -19.8698 TIMING: 49421000 CPU: 58867.8, 0.00843242/step Wall: 58867.8, 0.00843242/step, 1.35621 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49421000 1868.7591 10358.7283 6843.5348 70.1002 -67558.6879 -712.2062 0.0000 0.0000 21715.8151 -27413.9567 306.9246 -49129.7718 -27248.8192 309.9171 -17.5678 7.6401 311874.7434 5.4016 5.3310 PRESSURE: 49421500 589.082 -314.28 -526.084 -314.28 190.057 87.0335 -526.084 87.0335 104.329 GPRESSURE: 49421500 610.732 -192.626 -653.305 -306.448 212.863 26.5998 -242.347 19.5956 121.549 PRESSAVG: 49421500 -84.6247 32.7509 33.7003 32.7509 81.1825 -39.6991 33.7003 -39.6991 -14.761 GPRESSAVG: 49421500 -84.0498 34.6119 31.1681 35.9998 80.7825 -39.3022 33.8465 -41.2697 -15.2219 TIMING: 49421500 CPU: 58872, 0.00838945/step Wall: 58872, 0.00838945/step, 1.34814 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49421500 1808.1714 10298.6825 6830.9273 91.3712 -68047.0539 -399.5527 0.0000 0.0000 21836.7019 -27580.7524 308.6331 -49417.4543 -27404.6167 308.9855 294.4894 315.0481 312199.9247 -6.0678 -6.1630 PRESSURE: 49422000 -143.046 81.015 120.8 81.015 340.999 -449.917 120.8 -449.917 314.34 GPRESSURE: 49422000 -37.9281 19.0344 180.263 78.275 263.778 -413.964 212.917 -269.899 339.096 PRESSAVG: 49422000 -5.06828 -1.27816 10.7583 -1.27816 -12.0283 -18.783 10.7583 -18.783 16.4726 GPRESSAVG: 49422000 -6.25498 -2.92185 9.36488 -2.39256 -11.0132 -16.4638 11.1852 -18.6533 17.8162 TIMING: 49422000 CPU: 58876.2, 0.00837563/step Wall: 58876.2, 0.00837563/step, 1.34475 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49422000 1900.6063 10217.9964 6797.5046 87.7952 -67787.3514 -611.0539 0.0000 0.0000 21881.7281 -27512.7748 309.2695 -49394.5029 -27345.1540 308.8354 170.7641 188.3152 310898.1208 -0.2080 0.1827 LDB: ============= START OF LOAD BALANCING ============== 58880.7 LDB: ============== END OF LOAD BALANCING =============== 58880.7 LDB: =============== DONE WITH MIGRATION ================ 58880.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58881 LDB: Largest compute 130 load 0.043108 is 14.4% of average load 0.298720 LDB: Average compute 0.010232 is 3.4% of average load 0.298720 LDB: TIME 58881 LOAD: AVG 0.29872 MAX 0.320693 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58881 LOAD: AVG 0.29872 MAX 0.320693 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58881 LOAD: AVG 0.29872 MAX 0.315062 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58881 LDB: =============== DONE WITH MIGRATION ================ 58881 Info: useSync: 1 useProxySync: 0 PRESSURE: 49422500 105.108 359.709 145.1 359.709 -635.778 13.2504 145.1 13.2504 146.14 GPRESSURE: 49422500 91.7943 260.689 -83.9385 312.083 -625.994 -48.4999 66.4733 10.3331 156.765 PRESSAVG: 49422500 7.9411 9.98902 -14.8963 9.98902 8.52059 63.8247 -14.8963 63.8247 13.0316 GPRESSAVG: 49422500 7.00814 9.64222 -16.035 10.5731 8.61337 64.1685 -17.8798 63.5157 11.9326 TIMING: 49422500 CPU: 58880.4, 0.00841428/step Wall: 58880.4, 0.00841428/step, 1.34979 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49422500 1892.0113 10252.7526 6823.8904 71.3379 -67773.3915 -610.3640 0.0000 0.0000 21862.4620 -27481.3014 308.9972 -49343.7633 -27307.8464 309.6869 -128.1768 -125.8117 311290.9378 9.8311 9.1847 PRESSURE: 49423000 -422.885 -36.6653 56.8001 -36.6653 -1.85947 288.054 56.8001 288.054 892.63 GPRESSURE: 49423000 -325.736 -110.603 153.328 -28.8327 62.3025 207.349 119.955 363.926 763.689 PRESSAVG: 49423000 -35.3567 47.9699 -40.0125 47.9699 -48.1003 48.8292 -40.0125 48.8292 -15.3337 GPRESSAVG: 49423000 -33.6724 48.8912 -41.2643 48.8172 -49.0717 50.4751 -39.221 49.4632 -16.1917 TIMING: 49423000 CPU: 58884.6, 0.00842861/step Wall: 58884.6, 0.00842862/step, 1.35092 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49423000 1831.6591 10360.5134 6783.4042 83.5105 -67856.3017 -563.6947 0.0000 0.0000 21931.3341 -27429.5750 309.9706 -49360.9091 -27266.3793 309.0778 155.9620 166.7516 311528.6480 -32.9303 -32.9786 PRESSURE: 49423500 -375.714 129.082 -191.165 129.082 -495.038 78.927 -191.165 78.927 35.7293 GPRESSURE: 49423500 -370.266 162.588 -104.752 240.26 -508.36 186.809 -138.845 -30.8541 159.589 PRESSAVG: 49423500 18.3698 111.84 14.3387 111.84 -2.7374 1.842 14.3387 1.842 1.87146 GPRESSAVG: 49423500 19.7189 110.592 13.399 112.887 -1.89297 1.54169 15.2573 4.2058 1.29348 TIMING: 49423500 CPU: 58888.8, 0.00840372/step Wall: 58888.8, 0.00840372/step, 1.34576 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49423500 1874.5139 10281.4308 6862.4286 77.1005 -67898.3033 -677.5266 0.0000 0.0000 21835.5205 -27644.8357 308.6164 -49480.3562 -27475.6255 308.9172 -278.3409 -239.6792 309703.0721 5.8346 6.3731 LDB: ============= START OF LOAD BALANCING ============== 58894.2 LDB: ============== END OF LOAD BALANCING =============== 58894.2 LDB: =============== DONE WITH MIGRATION ================ 58894.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58894.5 LDB: Largest compute 87 load 0.042654 is 14.2% of average load 0.299384 LDB: Average compute 0.010252 is 3.4% of average load 0.299384 LDB: TIME 58894.5 LOAD: AVG 0.299384 MAX 0.326445 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58894.5 LOAD: AVG 0.299384 MAX 0.326445 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58894.5 LOAD: AVG 0.299384 MAX 0.31572 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58894.5 LDB: =============== DONE WITH MIGRATION ================ 58894.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49424000 209.3 429.142 182.226 429.142 487.634 378.261 182.226 378.261 313.858 GPRESSURE: 49424000 270.24 359.751 148.505 478.537 487.564 155.101 166.467 443.851 343.983 PRESSAVG: 49424000 3.06099 35.1376 55.6159 35.1376 -4.71861 30.4723 55.6159 30.4723 -21.6986 GPRESSAVG: 49424000 2.03707 35.9091 56.538 34.8669 -4.24553 28.7193 52.4346 28.1789 -21.8017 TIMING: 49424000 CPU: 58893, 0.00842454/step Wall: 58893, 0.00842454/step, 1.34793 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49424000 1904.9023 10500.2856 6819.4483 86.5475 -67903.0436 -406.3769 0.0000 0.0000 21884.0895 -27114.1473 309.3029 -48998.2368 -26942.3742 309.5505 336.9310 367.2622 310456.0616 -7.7854 -8.0034 PRESSURE: 49424500 -12.0646 609.843 -470.992 609.843 301.732 -57.2344 -470.992 -57.2344 -392.694 GPRESSURE: 49424500 -8.06081 320.399 -476.609 579.339 253.936 -129.109 -349.375 -48.0139 -354.997 PRESSAVG: 49424500 -6.06303 61.1493 27.4972 61.1493 -8.69667 -9.85385 27.4972 -9.85385 -6.05257 GPRESSAVG: 49424500 -4.75482 60.3791 26.8433 61.7354 -9.16744 -8.69761 27.5277 -9.63553 -5.44509 TIMING: 49424500 CPU: 58897.2, 0.00832734/step Wall: 58897.2, 0.00832733/step, 1.33122 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49424500 1816.5519 10376.4140 6879.3008 93.6373 -67857.6487 -631.5267 0.0000 0.0000 21840.2412 -27483.0302 308.6832 -49323.2714 -27308.5487 310.5461 -34.3424 -36.3739 311912.5985 -6.9374 -6.4558 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 -114.333 -153.173 -130.436 -153.173 -212.493 160.051 -130.436 160.051 103.934 GPRESSURE: 49425000 -116.931 -190.345 -312.708 -53.7399 -64.03 -24.9649 -190.062 119.617 -23.3672 PRESSAVG: 49425000 16.8863 35.9253 0.960521 35.9253 -55.3322 19.5165 0.960521 19.5165 -20.0774 GPRESSAVG: 49425000 14.8763 36.2675 1.05971 33.7205 -53.5692 21.1441 1.45118 19.7143 -20.5963 TIMING: 49425000 CPU: 58901.4, 0.00832614/step Wall: 58901.4, 0.00832614/step, 1.32987 hours remaining, 3882.019531 MB of memory 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 1912.8153 10399.2916 6868.6579 81.0829 -67683.5481 -685.0165 0.0000 0.0000 21944.3877 -27162.3292 310.1551 -49106.7170 -26993.0229 310.5633 -74.2972 -68.1095 312794.9992 -19.5078 -19.7631 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49425000 PRESSURE: 49425500 22.8587 66.9399 -213.199 66.9399 -54.0804 -164.743 -213.199 -164.743 -92.6288 GPRESSURE: 49425500 29.8772 236.945 -141.348 -74.3756 -183.568 97.1506 -200.568 -2.32186 37.3323 PRESSAVG: 49425500 50.7431 44.391 -22.4281 44.391 -8.44025 -20.4026 -22.4281 -20.4026 -24.0529 GPRESSAVG: 49425500 52.357 44.6737 -21.6013 46.4022 -9.58132 -20.1393 -23.834 -20.3512 -22.7079 TIMING: 49425500 CPU: 58905.5, 0.0083329/step Wall: 58905.5, 0.0083329/step, 1.32979 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49425500 1899.6665 10345.4340 6883.3039 85.9667 -67838.5361 -657.3796 0.0000 0.0000 21988.0592 -27293.4853 310.7724 -49281.5445 -27119.1661 311.0255 -41.2835 -38.7860 312045.4003 6.0833 6.6892 LDB: ============= START OF LOAD BALANCING ============== 58907.5 LDB: ============== END OF LOAD BALANCING =============== 58907.5 LDB: =============== DONE WITH MIGRATION ================ 58907.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58907.8 LDB: Largest compute 2939 load 0.043092 is 14.4% of average load 0.298668 LDB: Average compute 0.010190 is 3.4% of average load 0.298668 LDB: TIME 58907.8 LOAD: AVG 0.298668 MAX 0.320481 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58907.8 LOAD: AVG 0.298668 MAX 0.320481 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58907.8 LOAD: AVG 0.298668 MAX 0.31454 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58907.9 LDB: =============== DONE WITH MIGRATION ================ 58907.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49426000 543.816 405.628 178.708 405.628 -273.65 129.449 178.708 129.449 305.28 GPRESSURE: 49426000 573.128 235.889 73.7617 613.151 -175.842 58.3143 146.014 -7.82395 316.294 PRESSAVG: 49426000 -95.2945 -36.6522 -27.3461 -36.6522 126.425 9.14989 -27.3461 9.14989 -13.1377 GPRESSAVG: 49426000 -95.7315 -37.4741 -27.9756 -34.1048 127.508 11.3551 -28.7028 7.2979 -12.5916 TIMING: 49426000 CPU: 58909.8, 0.00841817/step Wall: 58909.8, 0.00841817/step, 1.34223 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49426000 1849.1126 10328.0961 6820.2359 77.2935 -67979.3939 -429.5895 0.0000 0.0000 22036.0745 -27298.1708 311.4510 -49334.2453 -27121.4098 310.2865 191.8155 237.8602 310778.2615 5.9975 6.3951 PRESSURE: 49426500 -250.973 292.814 -31.1098 292.814 87.2671 -157.526 -31.1098 -157.526 -83.3578 GPRESSURE: 49426500 -419.695 142.555 47.4665 152.825 181.396 -189.239 69.6636 -253.273 20.8703 PRESSAVG: 49426500 -119.966 56.6088 -53.6114 56.6088 69.9291 39.2295 -53.6114 39.2295 6.17748 GPRESSAVG: 49426500 -119.261 56.9039 -53.9422 55.9455 70.6321 38.4184 -51.8251 39.5291 4.81059 TIMING: 49426500 CPU: 58913.9, 0.00835539/step Wall: 58913.9, 0.00835539/step, 1.33106 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49426500 1863.0114 10320.3468 6839.5905 75.6803 -67641.3746 -611.2766 0.0000 0.0000 21954.9353 -27199.0869 310.3042 -49154.0222 -27023.3726 311.1188 -82.3547 -72.4762 310547.4413 -14.6198 -14.6061 PRESSURE: 49427000 332.328 -8.27091 -144.234 -8.27091 522.416 -87.966 -144.234 -87.966 -469.53 GPRESSURE: 49427000 399.305 -92.1957 71.567 -223.509 544.175 -92.1873 -345.271 63.1935 -525.315 PRESSAVG: 49427000 -64.097 31.9165 -11.4827 31.9165 73.0883 -22.0817 -11.4827 -22.0817 45.3626 GPRESSAVG: 49427000 -64.0043 30.7763 -9.74227 30.3503 73.5926 -21.6762 -10.9174 -22.7754 46.6714 TIMING: 49427000 CPU: 58918.1, 0.00835106/step Wall: 58918.1, 0.00835106/step, 1.32921 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49427000 1863.5761 10198.7486 6829.3514 85.2770 -67568.0484 -725.5388 0.0000 0.0000 21832.4271 -27484.2069 308.5727 -49316.6341 -27311.7772 309.1214 128.4048 139.3885 311160.5061 18.1179 18.7532 LDB: ============= START OF LOAD BALANCING ============== 58920.9 LDB: ============== END OF LOAD BALANCING =============== 58920.9 LDB: =============== DONE WITH MIGRATION ================ 58920.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58921.2 LDB: Largest compute 1194 load 0.043663 is 14.6% of average load 0.298649 LDB: Average compute 0.010217 is 3.4% of average load 0.298649 LDB: TIME 58921.2 LOAD: AVG 0.298649 MAX 0.324425 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58921.2 LOAD: AVG 0.298649 MAX 0.324425 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58921.2 LOAD: AVG 0.298649 MAX 0.314562 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58921.2 LDB: =============== DONE WITH MIGRATION ================ 58921.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49427500 265.3 -100.785 -128.05 -100.785 330.65 134.976 -128.05 134.976 377.885 GPRESSURE: 49427500 294.478 -92.2825 -64.2244 9.80118 403.131 203.861 -159.287 215.058 277.064 PRESSAVG: 49427500 -52.115 4.29142 1.90523 4.29142 25.9003 -35.3736 1.90523 -35.3736 5.64843 GPRESSAVG: 49427500 -52.8378 3.44732 0.29723 4.38968 23.0553 -37.1215 0.243512 -34.919 4.30166 TIMING: 49427500 CPU: 58922.3, 0.00837529/step Wall: 58922.3, 0.00837529/step, 1.3319 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49427500 1851.5069 10184.6481 6863.2744 81.7255 -67643.9041 -592.8603 0.0000 0.0000 21928.1994 -27327.4102 309.9263 -49255.6095 -27148.6038 308.9688 324.6117 324.8911 310647.1433 -6.8554 -8.4936 PRESSURE: 49428000 82.6884 -89.4997 -379.367 -89.4997 480.128 104.432 -379.367 104.432 343.479 GPRESSURE: 49428000 188.398 -199.435 -135.296 -84.8795 433.945 150.249 -300.945 81.2284 343.531 PRESSAVG: 49428000 21.3723 27.4476 1.46158 27.4476 -29.0197 -6.544 1.46158 -6.544 23.0748 GPRESSAVG: 49428000 21.5652 28.617 2.21568 24.6632 -29.6587 -7.32168 2.49755 -5.63541 22.5644 TIMING: 49428000 CPU: 58926.5, 0.00835673/step Wall: 58926.5, 0.00835673/step, 1.32779 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49428000 1827.4660 10216.2451 6875.6516 80.0011 -67782.4973 -520.5047 0.0000 0.0000 22035.4957 -27268.1426 311.4428 -49303.6382 -27094.5401 309.2823 302.0984 321.9577 311944.0408 5.1424 4.8236 PRESSURE: 49428500 -33.9424 232.239 385.5 232.239 -324.303 298.048 385.5 298.048 51.2998 GPRESSURE: 49428500 75.1002 181.034 340.001 162.935 -210.144 221.033 503.801 143.174 -175.96 PRESSAVG: 49428500 -32.2773 35.6195 -57.3143 35.6195 30.6237 -28.4618 -57.3143 -28.4618 -13.0006 GPRESSAVG: 49428500 -31.7401 33.1015 -56.4884 36.3116 29.4701 -27.9688 -58.5788 -28.2465 -13.343 TIMING: 49428500 CPU: 58930.6, 0.00835711/step Wall: 58930.6, 0.00835711/step, 1.32669 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49428500 1897.2155 10372.9946 6895.2821 86.4380 -67873.2796 -539.1178 0.0000 0.0000 21923.9720 -27236.4953 309.8666 -49160.4673 -27069.4253 309.7659 -102.3151 -103.6679 311496.5055 -4.8847 -5.2043 LDB: ============= START OF LOAD BALANCING ============== 58934.3 LDB: ============== END OF LOAD BALANCING =============== 58934.3 LDB: =============== DONE WITH MIGRATION ================ 58934.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58934.6 LDB: Largest compute 140 load 0.044469 is 14.9% of average load 0.298706 LDB: Average compute 0.010219 is 3.4% of average load 0.298706 LDB: TIME 58934.6 LOAD: AVG 0.298706 MAX 0.322011 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58934.6 LOAD: AVG 0.298706 MAX 0.322011 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58934.6 LOAD: AVG 0.298706 MAX 0.314466 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58934.6 LDB: =============== DONE WITH MIGRATION ================ 58934.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49429000 -101.603 247.102 -41.9203 247.102 206.471 -135.438 -41.9203 -135.438 -53.6115 GPRESSURE: 49429000 -71.8456 107.65 -101.648 468.405 195.487 -2.69845 21.7913 -235.362 -4.20323 PRESSAVG: 49429000 -18.4924 39.2816 -52.6509 39.2816 -24.6802 -25.7364 -52.6509 -25.7364 18.3464 GPRESSAVG: 49429000 -17.5295 40.7471 -52.95 38.7661 -26.6013 -25.8189 -51.3871 -25.5247 17.9858 TIMING: 49429000 CPU: 58934.8, 0.00837713/step Wall: 58934.8, 0.00837713/step, 1.32871 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49429000 1796.5065 10320.5519 6895.9050 81.5968 -67890.1971 -444.8931 0.0000 0.0000 22182.5683 -27057.9617 313.5215 -49240.5300 -26888.1224 311.3748 17.0855 39.8127 311329.2832 -8.2754 -8.7150 PRESSURE: 49429500 -116.877 260.942 -306.511 260.942 29.8582 -75.5528 -306.511 -75.5528 128.734 GPRESSURE: 49429500 65.2714 255.363 -258.851 337.439 12.749 -35.6376 -323.94 -279.503 13.5419 PRESSAVG: 49429500 0.0457516 47.8289 -26.2659 47.8289 13.3894 -31.6712 -26.2659 -31.6712 -18.9762 GPRESSAVG: 49429500 1.22661 46.9882 -25.0564 44.8707 14.8452 -32.2374 -28.5291 -31.2866 -19.1317 TIMING: 49429500 CPU: 58939, 0.00832877/step Wall: 58939, 0.00832877/step, 1.31988 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49429500 1897.8766 10323.6604 6907.3662 96.4361 -67716.8746 -569.3239 0.0000 0.0000 21834.3213 -27226.5379 308.5995 -49060.8592 -27063.7959 311.3399 13.9051 30.5208 311304.2210 -1.8470 -1.0199 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 40.0242 208.632 -261.301 208.632 603.188 -49.5781 -261.301 -49.5781 -210.935 GPRESSURE: 49430000 175.035 88.0843 -320.814 161.864 551.388 6.21192 -282.855 -8.72685 -198.485 PRESSAVG: 49430000 8.82301 6.25699 -31.8531 6.25699 24.174 -33.2877 -31.8531 -33.2877 11.2187 GPRESSAVG: 49430000 8.25988 4.88324 -33.6608 9.22036 23.0731 -32.8806 -29.8162 -34.1784 11.8316 TIMING: 49430000 CPU: 58943.2, 0.00839572/step Wall: 58943.2, 0.00839572/step, 1.32932 hours remaining, 3882.019531 MB of memory 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 1906.4495 10479.6534 6816.2148 83.9877 -68019.6441 -275.9280 0.0000 0.0000 22040.5047 -26968.7620 311.5136 -49009.2668 -26787.2871 311.1851 144.0924 175.9791 311374.4384 14.7386 14.3882 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49430000 LDB: ============= START OF LOAD BALANCING ============== 58947.7 LDB: ============== END OF LOAD BALANCING =============== 58947.7 LDB: =============== DONE WITH MIGRATION ================ 58947.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58948 LDB: Largest compute 2939 load 0.043812 is 14.6% of average load 0.299527 LDB: Average compute 0.010216 is 3.4% of average load 0.299527 LDB: TIME 58948 LOAD: AVG 0.299527 MAX 0.321738 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58948 LOAD: AVG 0.299527 MAX 0.321738 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58948 LOAD: AVG 0.299527 MAX 0.315977 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58948 LDB: =============== DONE WITH MIGRATION ================ 58948 Info: useSync: 1 useProxySync: 0 PRESSURE: 49430500 -446.282 72.5933 20.4423 72.5933 81.7699 -0.194079 20.4423 -0.194079 -38.0869 GPRESSURE: 49430500 -356.813 77.0317 146.191 235.003 157.585 -68.6568 -135.88 85.774 -67.5265 PRESSAVG: 49430500 -63.3184 72.8332 -36.2405 72.8332 24.6831 -26.1975 -36.2405 -26.1975 17.7975 GPRESSAVG: 49430500 -62.0655 73.1907 -34.4134 70.8982 24.3743 -25.8945 -36.0272 -26.6016 15.6478 TIMING: 49430500 CPU: 58947.4, 0.0083948/step Wall: 58947.4, 0.0083948/step, 1.32801 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49430500 1857.5192 10399.5824 6900.3438 92.9640 -67528.8225 -869.1259 0.0000 0.0000 21953.4617 -27194.0773 310.2834 -49147.5390 -27014.7897 311.0198 -134.1997 -88.9181 311766.3431 -6.9459 -7.3478 PRESSURE: 49431000 181.318 73.415 142.27 73.415 149.021 88.9475 142.27 88.9475 804.367 GPRESSURE: 49431000 296.863 -148.588 100.729 -62.2576 283.337 -15.8037 101.037 284.53 547.792 PRESSAVG: 49431000 -17.961 -27.616 14.7164 -27.616 -43.396 -7.32628 14.7164 -7.32628 19.2674 GPRESSAVG: 49431000 -16.8941 -29.968 13.4214 -28.2451 -42.7191 -8.58396 13.1351 -5.21182 19.4994 TIMING: 49431000 CPU: 58951.6, 0.00835822/step Wall: 58951.6, 0.00835822/step, 1.32106 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49431000 1835.9453 10353.1661 6921.7993 83.7030 -68407.8567 -248.0423 0.0000 0.0000 22134.0360 -27327.2493 312.8356 -49461.2853 -27154.0770 310.6593 378.2354 375.9973 310305.4047 -14.0299 -13.3713 PRESSURE: 49431500 -218.169 259.606 264.992 259.606 -151.328 -227.172 264.992 -227.172 -73.1631 GPRESSURE: 49431500 -193.217 276.018 176.031 279.379 -143.77 -158.307 323.628 -212.928 -150.844 PRESSAVG: 49431500 -79.6839 -32.6162 100.23 -32.6162 56.9953 -26.3171 100.23 -26.3171 19.8843 GPRESSAVG: 49431500 -78.4902 -32.7833 99.7342 -34.817 56.5112 -27.2027 97.1621 -25.7259 20.1501 TIMING: 49431500 CPU: 58955.8, 0.00835904/step Wall: 58955.8, 0.00835904/step, 1.32003 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49431500 1806.9079 10443.9246 6850.0106 76.0110 -67987.3554 -555.8799 0.0000 0.0000 21606.5328 -27759.8483 305.3800 -49366.3811 -27595.2228 308.1447 -147.5530 -162.6106 310676.3324 -0.9348 -0.6096 LDB: ============= START OF LOAD BALANCING ============== 58961.1 LDB: ============== END OF LOAD BALANCING =============== 58961.1 LDB: =============== DONE WITH MIGRATION ================ 58961.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58961.4 LDB: Largest compute 3196 load 0.042828 is 14.4% of average load 0.297355 LDB: Average compute 0.010196 is 3.4% of average load 0.297355 LDB: TIME 58961.4 LOAD: AVG 0.297355 MAX 0.318063 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58961.4 LOAD: AVG 0.297355 MAX 0.318063 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58961.4 LOAD: AVG 0.297355 MAX 0.312689 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58961.4 LDB: =============== DONE WITH MIGRATION ================ 58961.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49432000 342.348 -117.398 123.235 -117.398 -457.303 -224.933 123.235 -224.933 188.608 GPRESSURE: 49432000 366.634 96.9715 -15.5326 -275.017 -318.989 -204.226 29.9533 -189.037 102.102 PRESSAVG: 49432000 -25.0365 21.5869 60.2559 21.5869 7.01971 9.32186 60.2559 9.32186 7.47935 GPRESSAVG: 49432000 -24.918 23.3301 61.8694 23.6367 6.1085 10.8793 60.6142 7.1375 7.62127 TIMING: 49432000 CPU: 58959.9, 0.00838051/step Wall: 58959.9, 0.00838051/step, 1.32226 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49432000 1801.9312 10305.8042 6875.7561 79.9483 -67786.2117 -542.1359 0.0000 0.0000 22037.7810 -27227.1267 311.4751 -49264.9077 -27044.4729 308.4901 24.5510 49.9156 311581.6912 -3.5125 -3.7294 PRESSURE: 49432500 126.499 403.5 110.06 403.5 -350.193 -313.962 110.06 -313.962 -217.654 GPRESSURE: 49432500 169.762 321.452 78.279 519.025 -419 -350.722 74.8394 -214.358 -77.4897 PRESSAVG: 49432500 25.8063 37.9955 42.0926 37.9955 -31.4125 -15.4356 42.0926 -15.4356 -2.10246 GPRESSAVG: 49432500 27.3994 35.5392 41.2547 36.4164 -32.6704 -14.4984 44.6191 -17.782 -2.75183 TIMING: 49432500 CPU: 58964.1, 0.00835267/step Wall: 58964.1, 0.00835267/step, 1.3167 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49432500 1858.3597 10322.0492 6907.4969 87.4682 -67527.9560 -673.1579 0.0000 0.0000 21983.0852 -27042.6547 310.7021 -49025.7398 -26863.7998 310.7050 -147.1159 -108.9092 310785.2232 -2.5695 -2.6743 PRESSURE: 49433000 129.855 96.7261 -103.798 96.7261 412.488 -20.0251 -103.798 -20.0251 217.667 GPRESSURE: 49433000 96.2544 -142.763 -53.1371 -72.1032 453.855 44.5811 9.05102 -352.204 323.733 PRESSAVG: 49433000 -3.16656 48.7288 9.49032 48.7288 -7.3671 -8.42265 9.49032 -8.42265 6.98073 GPRESSAVG: 49433000 -1.60822 51.0085 9.53039 46.5663 -5.73568 -7.28079 9.48963 -8.32142 6.79029 TIMING: 49433000 CPU: 58968.3, 0.00840069/step Wall: 58968.3, 0.00840069/step, 1.32311 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49433000 1826.3847 10261.6230 6909.8726 81.8595 -67830.0086 -387.9447 0.0000 0.0000 21946.2064 -27192.0071 310.1808 -49138.2135 -27009.2966 311.7135 253.3368 291.2807 311614.7805 -1.1843 -0.1845 PRESSURE: 49433500 -78.7107 -163.551 -215.397 -163.551 -48.8702 237.538 -215.397 237.538 184.739 GPRESSURE: 49433500 53.752 -270.464 -282.238 -102.841 -85.6303 14.481 -199.855 170.944 83.3969 PRESSAVG: 49433500 -30.1857 -18.8413 16.9781 -18.8413 14.9385 21.7726 16.9781 21.7726 10.6132 GPRESSAVG: 49433500 -30.2892 -20.8831 17.1073 -17.3105 14.9693 18.4907 17.1375 22.7315 11.0203 TIMING: 49433500 CPU: 58972.6, 0.00846705/step Wall: 58972.6, 0.00846705/step, 1.33239 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49433500 1901.5107 10399.7942 6850.9297 90.1320 -68151.5397 -284.6189 0.0000 0.0000 22084.9544 -27108.8376 312.1419 -49193.7920 -26937.4679 311.0250 19.0526 17.1729 311241.2360 -1.5447 -1.4332 LDB: ============= START OF LOAD BALANCING ============== 58974.5 LDB: ============== END OF LOAD BALANCING =============== 58974.5 LDB: =============== DONE WITH MIGRATION ================ 58974.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58974.9 LDB: Largest compute 140 load 0.043892 is 14.7% of average load 0.299387 LDB: Average compute 0.010245 is 3.4% of average load 0.299387 LDB: TIME 58974.9 LOAD: AVG 0.299387 MAX 0.32059 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58974.9 LOAD: AVG 0.299387 MAX 0.32059 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58974.9 LOAD: AVG 0.299387 MAX 0.315485 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58974.9 LDB: =============== DONE WITH MIGRATION ================ 58974.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49434000 197.909 -44.8474 280.497 -44.8474 77.7128 -71.3326 280.497 -71.3326 -95.4259 GPRESSURE: 49434000 191.948 35.9387 195.244 17.9977 97.978 -150.72 77.8639 44.6184 -21.8591 PRESSAVG: 49434000 7.09726 12.5127 0.429095 12.5127 -31.8697 48.2003 0.429095 48.2003 14.4222 GPRESSAVG: 49434000 5.57259 14.6172 -0.197873 12.459 -31.9105 49.4623 0.778493 51.4534 14.3188 TIMING: 49434000 CPU: 58976.8, 0.00846602/step Wall: 58976.8, 0.00846602/step, 1.33105 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49434000 1866.3848 10493.5708 6822.5689 91.8631 -67997.9946 -579.7547 0.0000 0.0000 21974.0594 -27329.3023 310.5745 -49303.3617 -27165.3231 310.5117 60.0654 89.3557 311068.9013 -3.4501 -4.0064 PRESSURE: 49434500 -113.688 212.831 440.434 212.831 426.918 59.4976 440.434 59.4976 -149.538 GPRESSURE: 49434500 83.4441 208.789 405.986 315.051 160.93 133.836 513.755 84.2732 33.2262 PRESSAVG: 49434500 32.1673 19.4785 -10.3751 19.4785 -2.45815 -23.5062 -10.3751 -23.5062 -62.6371 GPRESSAVG: 49434500 33.043 18.3243 -10.6209 21.1496 -4.6247 -24.9886 -8.76026 -22.7761 -61.3626 TIMING: 49434500 CPU: 58981, 0.008415/step Wall: 58981, 0.008415/step, 1.32186 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49434500 1774.8615 10304.7231 6869.0496 85.5294 -67873.1303 -731.6819 0.0000 0.0000 21914.8280 -27655.8206 309.7373 -49570.6486 -27472.9869 309.3091 54.5639 92.5333 310807.1438 -10.9760 -10.9815 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 440.151 510.558 131.526 510.558 -45.0292 148.664 131.526 148.664 -498 GPRESSURE: 49435000 512.821 306.802 151.576 351.336 -47.7124 164.536 132.539 331.953 -481.971 PRESSAVG: 49435000 9.49583 33.7467 34.2512 33.7467 14.7984 -0.0997915 34.2512 -0.0997915 39.1177 GPRESSAVG: 49435000 9.30802 34.5401 35.0981 30.1906 15.8061 0.378539 35.322 -0.88666 39.2847 TIMING: 49435000 CPU: 58985.2, 0.00841482/step Wall: 58985.2, 0.00841482/step, 1.32066 hours remaining, 3882.019531 MB of memory 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 1888.7540 10390.0417 6766.0147 82.2970 -67515.6768 -779.2907 0.0000 0.0000 21900.8127 -27267.0473 309.5393 -49167.8600 -27092.7400 309.6945 -34.2930 -5.6207 310440.1037 21.1373 21.4663 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49435000 LDB: ============= START OF LOAD BALANCING ============== 58988 LDB: ============== END OF LOAD BALANCING =============== 58988 LDB: =============== DONE WITH MIGRATION ================ 58988 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58988.4 LDB: Largest compute 1194 load 0.044062 is 14.7% of average load 0.299642 LDB: Average compute 0.010252 is 3.4% of average load 0.299642 LDB: TIME 58988.4 LOAD: AVG 0.299642 MAX 0.324872 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 58988.4 LOAD: AVG 0.299642 MAX 0.324872 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 58988.4 LOAD: AVG 0.299642 MAX 0.315728 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 58988.4 LDB: =============== DONE WITH MIGRATION ================ 58988.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49435500 -186.186 527.743 564.703 527.743 -318.516 129.141 564.703 129.141 436.179 GPRESSURE: 49435500 -120.074 361.819 565.756 330.442 -446.746 355.146 709.386 3.33419 427.354 PRESSAVG: 49435500 -14.6722 26.0946 89.3564 26.0946 24.1488 -86.0116 89.3564 -86.0116 5.19903 GPRESSAVG: 49435500 -14.654 26.123 88.0471 25.5923 24.7884 -85.0381 88.1269 -86.7419 6.3116 TIMING: 49435500 CPU: 58989.4, 0.00846124/step Wall: 58989.4, 0.00846124/step, 1.32677 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49435500 1808.8120 10293.1315 6821.7724 83.8572 -67879.3854 -688.9008 0.0000 0.0000 22164.3258 -27396.3872 313.2637 -49560.7130 -27215.6275 310.9442 -22.8410 -46.4886 309797.5123 4.8919 5.4820 PRESSURE: 49436000 -865.312 -147.974 -54.9474 -147.974 -416.315 374.846 -54.9474 374.846 -425.449 GPRESSURE: 49436000 -758.554 -217.409 -40.7362 -148.885 -483.853 275.993 191.339 248.914 -398.486 PRESSAVG: 49436000 2.03505 -45.7312 5.75492 -45.7312 69.3908 -57.5331 5.75492 -57.5331 34.7607 GPRESSAVG: 49436000 2.51624 -46.761 8.53171 -44.2524 68.9374 -58.4301 6.07657 -58.5579 34.523 TIMING: 49436000 CPU: 58993.7, 0.00850134/step Wall: 58993.7, 0.00850134/step, 1.33188 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49436000 1883.8531 10467.8930 6880.1346 82.7316 -67486.1662 -996.9555 0.0000 0.0000 21913.0391 -27255.4703 309.7121 -49168.5094 -27083.5883 310.9847 -569.0255 -546.9645 309886.2259 35.3955 35.3255 PRESSURE: 49436500 480.999 421.621 616.342 421.621 -163.864 321.806 616.342 321.806 167.757 GPRESSURE: 49436500 598.725 499.621 569.201 388.331 -256.807 326.027 631.463 28.6488 236.392 PRESSAVG: 49436500 -62.7973 19.407 61.9692 19.407 5.17612 9.46533 61.9692 9.46533 -36.2574 GPRESSAVG: 49436500 -63.3535 19.7536 60.7881 19.0083 4.79922 10.0275 61.2363 8.68713 -36.1985 TIMING: 49436500 CPU: 58997.9, 0.00852551/step Wall: 58997.9, 0.00852551/step, 1.33448 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49436500 1867.3121 10466.8447 6858.8586 100.0751 -67824.0234 -541.9706 0.0000 0.0000 21966.6752 -27106.2282 310.4701 -49072.9035 -26935.2185 311.2819 161.6307 192.7699 309848.1808 -31.2929 -31.5842 LDB: ============= START OF LOAD BALANCING ============== 59001.6 LDB: ============== END OF LOAD BALANCING =============== 59001.6 LDB: =============== DONE WITH MIGRATION ================ 59001.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59002 LDB: Largest compute 1458 load 0.042994 is 14.3% of average load 0.300399 LDB: Average compute 0.010279 is 3.4% of average load 0.300399 LDB: TIME 59002 LOAD: AVG 0.300399 MAX 0.336806 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59002 LOAD: AVG 0.300399 MAX 0.336806 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59002 LOAD: AVG 0.300399 MAX 0.316913 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59002 LDB: =============== DONE WITH MIGRATION ================ 59002 Info: useSync: 1 useProxySync: 0 PRESSURE: 49437000 452.215 -175.673 123.801 -175.673 -157.392 -150.814 123.801 -150.814 0.945248 GPRESSURE: 49437000 553.135 -166.273 65.8476 -47.6523 -195.062 -151.756 92.2975 -322.731 -80.9264 PRESSAVG: 49437000 33.3252 10.2 50.0577 10.2 -2.81775 26.6644 50.0577 26.6644 -30.8135 GPRESSAVG: 49437000 33.059 11.3742 49.6271 7.3232 -1.994 28.5638 50.9177 25.2148 -31.7262 TIMING: 49437000 CPU: 59002.2, 0.00849715/step Wall: 59002.2, 0.00849715/step, 1.32886 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49437000 1877.3220 10338.1236 6939.0012 80.9087 -67785.4637 -604.7327 0.0000 0.0000 22020.5013 -27134.3395 311.2309 -49154.8408 -26967.0732 311.3869 98.5896 92.3822 309721.8313 -0.1020 -0.2204 PRESSURE: 49437500 291.66 69.674 -22.5512 69.674 -373.753 348.491 -22.5512 348.491 -196.041 GPRESSURE: 49437500 207.17 111.457 9.58045 261.923 -271.416 245.708 -30.0986 315.692 -201.579 PRESSAVG: 49437500 -17.3513 50.6783 45.7439 50.6783 -31.957 -0.68419 45.7439 -0.68419 16.1708 GPRESSAVG: 49437500 -16.6752 50.6696 43.6269 51.9931 -33.0706 -2.36267 43.2178 2.85454 16.6374 TIMING: 49437500 CPU: 59006.4, 0.0084152/step Wall: 59006.4, 0.0084152/step, 1.31487 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49437500 1883.4078 10383.1384 6894.9068 79.3127 -67737.0616 -709.4168 0.0000 0.0000 21964.8930 -27240.8196 310.4449 -49205.7126 -27068.8516 311.2559 -92.7114 -88.6083 310255.0127 -11.0458 -11.0362 PRESSURE: 49438000 805.465 -51.2664 -395.742 -51.2664 -111.82 209.556 -395.742 209.556 221.975 GPRESSURE: 49438000 732.205 -40.1308 -390.824 -70.8496 89.3342 217.805 -139.949 131.918 249.621 PRESSAVG: 49438000 -10.3038 21.9272 -19.3396 21.9272 -32.4341 33.0032 -19.3396 33.0032 -9.22652 GPRESSAVG: 49438000 -12.9991 21.3959 -18.8403 24.4399 -32.2771 35.1087 -18.4348 29.7316 -9.94078 TIMING: 49438000 CPU: 59010.6, 0.00843695/step Wall: 59010.6, 0.00843695/step, 1.3171 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49438000 1886.9422 10287.1908 6862.8461 69.0106 -67770.6012 -552.1184 0.0000 0.0000 21938.8539 -27277.8760 310.0769 -49216.7300 -27106.4171 309.9108 305.2069 357.0535 310924.2299 -17.3214 -18.4056 LDB: ============= START OF LOAD BALANCING ============== 59015.1 LDB: ============== END OF LOAD BALANCING =============== 59015.1 LDB: =============== DONE WITH MIGRATION ================ 59015.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59015.5 LDB: Largest compute 1194 load 0.040884 is 13.7% of average load 0.298776 LDB: Average compute 0.010234 is 3.4% of average load 0.298776 LDB: TIME 59015.5 LOAD: AVG 0.298776 MAX 0.32321 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59015.5 LOAD: AVG 0.298776 MAX 0.32321 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59015.5 LOAD: AVG 0.298776 MAX 0.314872 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59015.5 LDB: =============== DONE WITH MIGRATION ================ 59015.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49438500 9.25892 202.763 258.751 202.763 -183.038 330.656 258.751 330.656 -113.084 GPRESSURE: 49438500 -105.478 185.316 345.983 187.76 -197.689 -14.2481 225.825 223.315 1.6894 PRESSAVG: 49438500 -5.24185 -22.2264 11.0303 -22.2264 17.6862 -1.6092 11.0303 -1.6092 36.2265 GPRESSAVG: 49438500 -4.50831 -23.0996 11.6137 -21.5312 19.3043 -1.35825 12.0986 -1.77901 36.1234 TIMING: 49438500 CPU: 59014.8, 0.00843073/step Wall: 59014.8, 0.00843073/step, 1.31496 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49438500 1910.5895 10455.6193 6853.5121 85.1170 -67899.2627 -540.8121 0.0000 0.0000 21956.0889 -27179.1479 310.3205 -49135.2368 -27006.5271 310.7074 -95.6209 -100.4925 311293.1834 16.2236 16.9731 PRESSURE: 49439000 -308.787 68.9454 -305.798 68.9454 -308.532 -240.082 -305.798 -240.082 -210.868 GPRESSURE: 49439000 -295.825 -94.499 -344.612 88.94 -227.427 -330.172 -446.288 -325.251 -227.233 PRESSAVG: 49439000 2.53781 19.4175 -24.009 19.4175 -44.8778 24.0844 -24.009 24.0844 -11.1991 GPRESSAVG: 49439000 3.9549 21.5887 -24.9789 16.6683 -43.7342 25.6695 -24.2632 24.3026 -11.6841 TIMING: 49439000 CPU: 59019, 0.00837526/step Wall: 59019, 0.00837526/step, 1.30514 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49439000 1886.7931 10336.2783 6866.0920 88.6063 -67902.5969 -472.9826 0.0000 0.0000 22145.1406 -27052.6691 312.9925 -49197.8097 -26879.2193 310.7660 -276.0625 -250.1615 311651.3666 -17.8463 -17.1545 PRESSURE: 49439500 -34.7605 -19.9502 -745.199 -19.9502 107.425 34.6853 -745.199 34.6853 -396.758 GPRESSURE: 49439500 7.5524 -99.0118 -893.013 -128.986 200.576 -94.9655 -774.587 81.5008 -430.229 PRESSAVG: 49439500 14.6827 -40.5446 -53.273 -40.5446 -32.2595 -44.0952 -53.273 -44.0952 -18.5759 GPRESSAVG: 49439500 13.2526 -39.2798 -53.143 -38.3659 -29.2034 -45.8962 -55.2027 -44.0576 -17.714 TIMING: 49439500 CPU: 59023.2, 0.0083817/step Wall: 59023.2, 0.0083817/step, 1.30498 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49439500 1877.4132 10353.8962 6869.3594 74.5419 -67749.6590 -516.8190 0.0000 0.0000 22138.0216 -26953.2456 312.8919 -49091.2672 -26784.6234 311.4498 -108.0311 -74.0337 311360.5725 -12.0509 -11.2216 LDB: ============= START OF LOAD BALANCING ============== 59028.5 LDB: ============== END OF LOAD BALANCING =============== 59028.5 LDB: =============== DONE WITH MIGRATION ================ 59028.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59028.9 LDB: Largest compute 1414 load 0.039963 is 13.3% of average load 0.299391 LDB: Average compute 0.010209 is 3.4% of average load 0.299391 LDB: TIME 59028.9 LOAD: AVG 0.299391 MAX 0.32912 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59028.9 LOAD: AVG 0.299391 MAX 0.32912 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59028.9 LOAD: AVG 0.299391 MAX 0.315477 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59028.9 LDB: =============== DONE WITH MIGRATION ================ 59028.9 Info: useSync: 1 useProxySync: 0 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 -430.129 -169.513 -190.854 -169.513 -491.71 -144.636 -190.854 -144.636 57.0802 GPRESSURE: 49440000 -406.396 -99.4367 -132.638 -223.251 -536.068 -152.239 -166.588 43.8169 155.07 PRESSAVG: 49440000 -40.1486 -135.285 -57.0705 -135.285 43.7643 1.46226 -57.0705 1.46226 9.04497 GPRESSAVG: 49440000 -39.0998 -135.997 -58.4592 -135.016 43.6294 1.01291 -54.983 -2.4676 11.3193 TIMING: 49440000 CPU: 59027.4, 0.00841612/step Wall: 59027.4, 0.00841612/step, 1.30917 hours remaining, 3882.019531 MB of memory 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 1844.2595 10239.9756 6927.6803 76.5894 -67618.6306 -593.4358 0.0000 0.0000 21893.5243 -27230.0373 309.4362 -49123.5617 -27058.4131 310.8319 -288.2528 -262.4646 312816.7237 4.2202 5.2830 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49440000 PRESSURE: 49440500 73.8483 -138.582 -31.0991 -138.582 16.8099 500.486 -31.0991 500.486 -653.1 GPRESSURE: 49440500 103.399 -126.508 -51.289 -175.049 -5.69487 371.829 112.979 406.097 -580.907 PRESSAVG: 49440500 -46.0453 -30.5787 -18.0243 -30.5787 -24.3761 -6.84712 -18.0243 -6.84712 -3.23037 GPRESSAVG: 49440500 -48.7841 -31.0333 -17.6354 -29.5931 -22.704 -6.65247 -17.6201 -6.11048 -1.07123 TIMING: 49440500 CPU: 59031.6, 0.00843046/step Wall: 59031.6, 0.00843046/step, 1.31023 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49440500 1901.0203 10260.9593 6894.4918 78.8378 -67662.2719 -555.4627 0.0000 0.0000 21865.3302 -27217.0952 309.0378 -49082.4254 -27043.3414 310.0581 -187.4806 -161.0673 313236.7086 -24.5506 -24.1865 PRESSURE: 49441000 669.951 -255.297 -200.118 -255.297 258.038 -0.541978 -200.118 -0.541978 563.108 GPRESSURE: 49441000 710.941 -143.365 -67.3088 -136.477 334.831 18.9751 -280.478 99.6352 500.564 PRESSAVG: 49441000 -42.6903 -7.18132 25.0653 -7.18132 20.9383 30.7368 25.0653 30.7368 -24.9132 GPRESSAVG: 49441000 -41.1075 -7.26959 26.2523 -6.24169 19.5926 30.9719 24.207 30.8797 -23.244 TIMING: 49441000 CPU: 59035.8, 0.00839181/step Wall: 59035.8, 0.00839181/step, 1.30306 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49441000 1854.5588 10306.4234 6881.8672 89.0155 -67666.8077 -485.4388 0.0000 0.0000 22027.7784 -26992.6032 311.3337 -49020.3816 -26816.1624 311.0681 497.0324 515.4453 311421.6983 -15.5551 -14.9196 PRESSURE: 49441500 268.499 143.101 -80.3492 143.101 241.359 239.896 -80.3492 239.896 543.993 GPRESSURE: 49441500 389.234 -75.0719 -42.5286 -23.5841 146.906 253.811 -244.696 162.866 654.284 PRESSAVG: 49441500 23.2878 18.65 3.21156 18.65 -48.3458 44.2316 3.21156 44.2316 -13.5075 GPRESSAVG: 49441500 22.4359 15.6701 2.64441 18.1021 -46.0863 45.2587 4.04474 44.7839 -12.5015 TIMING: 49441500 CPU: 59040, 0.00841125/step Wall: 59040, 0.00841125/step, 1.30491 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49441500 1835.2112 10474.5512 6942.6939 80.8348 -67958.7959 -439.7814 0.0000 0.0000 21945.6764 -27119.6098 310.1733 -49065.2862 -26954.2451 311.3011 351.2836 396.8079 311222.6741 -12.8552 -12.0506 LDB: ============= START OF LOAD BALANCING ============== 59042 LDB: ============== END OF LOAD BALANCING =============== 59042 LDB: =============== DONE WITH MIGRATION ================ 59042 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59042.4 LDB: Largest compute 87 load 0.041085 is 13.7% of average load 0.299179 LDB: Average compute 0.010231 is 3.4% of average load 0.299179 LDB: TIME 59042.4 LOAD: AVG 0.299179 MAX 0.323701 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59042.4 LOAD: AVG 0.299179 MAX 0.323701 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59042.4 LOAD: AVG 0.299179 MAX 0.315131 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59042.4 LDB: =============== DONE WITH MIGRATION ================ 59042.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49442000 326.994 152.787 28.1527 152.787 -36.5756 6.57482 28.1527 6.57482 -0.17176 GPRESSURE: 49442000 452.388 157.592 47.2055 46.4272 -103.477 33.7311 76.3626 -157.535 23.7563 PRESSAVG: 49442000 109.132 18.2744 2.25219 18.2744 -53.2138 12.4987 2.25219 12.4987 8.04484 GPRESSAVG: 49442000 109.481 19.5492 3.44165 19.6347 -54.5304 13.5623 2.32198 12.5747 8.15467 TIMING: 49442000 CPU: 59044.3, 0.00842628/step Wall: 59044.3, 0.00842629/step, 1.30607 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49442000 1902.0535 10385.4640 6900.9294 75.7789 -67883.9416 -710.7728 0.0000 0.0000 22076.2622 -27254.2263 312.0190 -49330.4885 -27071.0080 310.9978 96.7490 124.2224 311068.2428 21.3210 21.0351 PRESSURE: 49442500 -544.422 -3.72906 222.466 -3.72906 143 -67.7732 222.466 -67.7732 -79.9885 GPRESSURE: 49442500 -446.121 58.7512 179.35 73.76 206.561 -117.315 316.774 52.061 -152.698 PRESSAVG: 49442500 24.3633 39.7496 -0.55458 39.7496 19.4868 -7.32351 -0.55458 -7.32351 -16.7389 GPRESSAVG: 49442500 24.3626 39.643 -2.33828 39.8351 19.7607 -10.8249 1.55184 -8.07893 -17.4121 TIMING: 49442500 CPU: 59048.5, 0.00841434/step Wall: 59048.5, 0.00841434/step, 1.30305 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49442500 1906.4017 10342.7880 6845.8542 76.7326 -67886.3556 -510.2022 0.0000 0.0000 21952.1988 -27272.5825 310.2655 -49224.7813 -27105.8245 310.2409 -160.4703 -130.7527 312627.9718 9.0370 8.9037 PRESSURE: 49443000 160.59 -191.95 181.107 -191.95 -370.74 -117.34 181.107 -117.34 -16.6178 GPRESSURE: 49443000 260.764 60.2711 276.034 -176.826 -321.24 -74.3408 125.865 -44.5322 -75.3616 PRESSAVG: 49443000 -64.6198 40.4121 69.0253 40.4121 -27.1868 -39.2698 69.0253 -39.2698 65.2636 GPRESSAVG: 49443000 -64.2788 39.1559 69.5204 39.9951 -26.0373 -38.9533 70.0598 -39.3357 65.0754 TIMING: 49443000 CPU: 59052.6, 0.00835256/step Wall: 59052.6, 0.00835256/step, 1.29233 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49443000 1905.9800 10440.1945 6928.1370 85.9401 -67995.1207 -386.2618 0.0000 0.0000 21946.1443 -27074.9866 310.1800 -49021.1310 -26898.7231 310.9211 -75.5894 -45.2793 311297.2837 -8.8477 -8.4136 LDB: ============= START OF LOAD BALANCING ============== 59055.4 LDB: ============== END OF LOAD BALANCING =============== 59055.4 LDB: =============== DONE WITH MIGRATION ================ 59055.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59055.8 LDB: Largest compute 1106 load 0.040873 is 13.7% of average load 0.298352 LDB: Average compute 0.010202 is 3.4% of average load 0.298352 LDB: TIME 59055.8 LOAD: AVG 0.298352 MAX 0.32478 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59055.8 LOAD: AVG 0.298352 MAX 0.32478 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59055.8 LOAD: AVG 0.298352 MAX 0.314362 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59055.8 LDB: =============== DONE WITH MIGRATION ================ 59055.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49443500 27.0188 -30.637 121.212 -30.637 238.596 -115.927 121.212 -115.927 16.8213 GPRESSURE: 49443500 21.535 -34.1944 212.243 -209.145 274.531 38.8043 240.318 -166.909 25.318 PRESSAVG: 49443500 76.8309 82.5562 51.7535 82.5562 -78.1693 10.8502 51.7535 10.8502 -5.79692 GPRESSAVG: 49443500 74.6742 81.4809 50.6197 82.5918 -77.0648 10.0724 51.7588 12.9194 -5.43355 TIMING: 49443500 CPU: 59056.8, 0.00840391/step Wall: 59056.8, 0.00840391/step, 1.2991 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49443500 1866.1404 10338.2712 6859.2754 86.8275 -67896.8482 -476.4009 0.0000 0.0000 21923.1525 -27299.5820 309.8550 -49222.7346 -27131.3813 310.2817 94.1453 107.1280 311910.2968 -2.3784 -2.6080 PRESSURE: 49444000 278.322 -123.736 -97.4542 -123.736 469.715 134.473 -97.4542 134.473 -99.337 GPRESSURE: 49444000 157.675 -112.933 37.8939 -126.948 492.607 20.0247 -18.7991 99.4929 36.2388 PRESSAVG: 49444000 50.7169 38.0006 2.1182 38.0006 -26.4321 -35.2724 2.1182 -35.2724 36.6645 GPRESSAVG: 49444000 51.7523 38.3382 1.61708 36.7516 -25.1347 -34.9666 3.48994 -35.1579 37.9686 TIMING: 49444000 CPU: 59061, 0.00840192/step Wall: 59061, 0.00840192/step, 1.29763 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49444000 1844.9357 10400.0191 6919.4290 88.5587 -67953.9092 -343.9478 0.0000 0.0000 21932.1454 -27112.7692 309.9821 -49044.9146 -26942.9926 309.8520 216.2333 228.8402 312599.7768 20.3165 21.5287 PRESSURE: 49444500 -58.6835 271.043 92.268 271.043 86.601 369.998 92.268 369.998 740.768 GPRESSURE: 49444500 -41.2914 113.47 105.323 452.065 162.765 332.451 46.9706 160.315 693.701 PRESSAVG: 49444500 -58.7079 11.3574 36.9232 11.3574 10.4923 -7.94716 36.9232 -7.94716 -5.71622 GPRESSAVG: 49444500 -55.3593 10.8875 34.9278 11.8894 11.5668 -8.65941 32.2489 -8.50835 -6.66982 TIMING: 49444500 CPU: 59065.2, 0.0084131/step Wall: 59065.2, 0.0084131/step, 1.29819 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49444500 1880.3303 10456.9949 6906.1514 78.0041 -68069.4240 -527.3978 0.0000 0.0000 22178.1612 -27097.1799 313.4592 -49275.3411 -26918.7732 311.5228 256.2284 271.7247 311249.7427 -17.9773 -16.8208 LDB: ============= START OF LOAD BALANCING ============== 59068.9 LDB: ============== END OF LOAD BALANCING =============== 59068.9 LDB: =============== DONE WITH MIGRATION ================ 59068.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59069.2 LDB: Largest compute 1106 load 0.044053 is 14.7% of average load 0.299409 LDB: Average compute 0.010236 is 3.4% of average load 0.299409 LDB: TIME 59069.2 LOAD: AVG 0.299409 MAX 0.320773 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59069.2 LOAD: AVG 0.299409 MAX 0.320773 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59069.2 LOAD: AVG 0.299409 MAX 0.315723 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59069.2 LDB: =============== DONE WITH MIGRATION ================ 59069.2 Info: useSync: 1 useProxySync: 0 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 -191.639 310.937 -2.76399 310.937 -195.517 -527.132 -2.76399 -527.132 -261.429 GPRESSURE: 49445000 -153.472 336.264 79.3757 439.19 -184.019 -348.695 -292.57 -474.939 -247.787 PRESSAVG: 49445000 -20.064 -2.17421 14.5694 -2.17421 41.6148 -22.9482 14.5694 -22.9482 -14.8893 GPRESSAVG: 49445000 -19.7109 -2.78379 14.0102 -2.477 40.4016 -23.9646 15.9333 -21.8577 -15.4242 TIMING: 49445000 CPU: 59069.5, 0.00844842/step Wall: 59069.5, 0.00844842/step, 1.30246 hours remaining, 3882.019531 MB of memory 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 1866.8797 10374.6246 6932.9969 91.2460 -68025.1676 -439.2179 0.0000 0.0000 21881.9836 -27316.6547 309.2731 -49198.6383 -27151.5252 310.9884 -216.1948 -195.0926 311321.9479 2.2205 1.7555 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49445000 PRESSURE: 49445500 -7.47373 94.9029 -132.169 94.9029 -556.531 126.35 -132.169 126.35 280.321 GPRESSURE: 49445500 -106.353 49.7699 -56.1965 -19.3575 -457.58 224.71 26.6679 84.9127 310.1 PRESSAVG: 49445500 -65.5603 -38.111 19.3576 -38.111 96.0246 17.5581 19.3576 17.5581 -22.2694 GPRESSAVG: 49445500 -64.3899 -36.3412 20.3023 -37.2666 97.7872 17.035 19.4813 16.4117 -20.7709 TIMING: 49445500 CPU: 59073.7, 0.00843132/step Wall: 59073.7, 0.00843132/step, 1.29866 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49445500 1831.5897 10375.9775 6919.6005 109.1246 -67970.6790 -570.6248 0.0000 0.0000 21838.4566 -27466.5549 308.6579 -49305.0115 -27289.1930 310.0003 -94.5613 -84.6112 310871.6630 2.7316 4.2088 PRESSURE: 49446000 401.284 39.7697 56.546 39.7697 256.903 -254.373 56.546 -254.373 115.105 GPRESSURE: 49446000 478.074 -33.7887 26.6485 20.0029 317.229 -259.202 7.4191 -463.715 30.9256 PRESSAVG: 49446000 -20.4442 38.0368 -8.68457 38.0368 27.7865 -13.2039 -8.68457 -13.2039 27.4585 GPRESSAVG: 49446000 -19.0758 38.8994 -9.81987 40.3053 28.9432 -12.408 -9.79094 -13.5417 26.7743 TIMING: 49446000 CPU: 59077.9, 0.00840301/step Wall: 59077.9, 0.00840301/step, 1.29313 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49446000 1879.0359 10468.6834 6873.0890 96.4304 -68022.7811 -541.8777 0.0000 0.0000 22119.4294 -27127.9908 312.6291 -49247.4201 -26957.0719 310.5330 257.7641 275.4096 310325.4234 11.6003 12.2139 LDB: ============= START OF LOAD BALANCING ============== 59082.4 LDB: ============== END OF LOAD BALANCING =============== 59082.4 LDB: =============== DONE WITH MIGRATION ================ 59082.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59082.7 LDB: Largest compute 1106 load 0.041063 is 13.8% of average load 0.298236 LDB: Average compute 0.010198 is 3.4% of average load 0.298236 LDB: TIME 59082.7 LOAD: AVG 0.298236 MAX 0.320978 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59082.7 LOAD: AVG 0.298236 MAX 0.320978 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59082.7 LOAD: AVG 0.298236 MAX 0.313552 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59082.7 LDB: =============== DONE WITH MIGRATION ================ 59082.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49446500 111.292 -263.694 -68.3535 -263.694 -548.389 -586.086 -68.3535 -586.086 -63.9058 GPRESSURE: 49446500 81.6699 -131.793 97.115 58.7981 -487.11 -567.549 141.549 -577.391 -15.8849 PRESSAVG: 49446500 -10.7754 44.0543 8.015 44.0543 7.61639 0.852575 8.015 0.852575 7.17163 GPRESSAVG: 49446500 -9.69725 43.234 9.9154 44.3501 7.61266 0.990663 9.51027 0.0752063 8.1903 TIMING: 49446500 CPU: 59082.1, 0.00836964/step Wall: 59082.1, 0.00836964/step, 1.28683 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49446500 1918.9391 10389.1725 6913.4970 73.7985 -68000.5022 -482.3385 0.0000 0.0000 21809.8328 -27377.6008 308.2534 -49187.4337 -27203.9559 309.5742 -167.0008 -140.4417 311217.1917 1.3375 2.0352 PRESSURE: 49447000 227.655 86.738 -424.922 86.738 -172.16 259.547 -424.922 259.547 -223.158 GPRESSURE: 49447000 69.4511 16.7565 -450.838 36.2853 -240.896 221.791 -237.543 222.824 48.2913 PRESSAVG: 49447000 16.4474 -14.1979 19.2783 -14.1979 -17.9492 -14.0594 19.2783 -14.0594 -22.955 GPRESSAVG: 49447000 14.9454 -14.4646 18.8371 -15.8807 -18.0792 -11.1653 18.2784 -14.0691 -22.5256 TIMING: 49447000 CPU: 59086.3, 0.00843178/step Wall: 59086.3, 0.00843178/step, 1.29522 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49447000 1900.1032 10478.7084 6862.1430 78.5850 -67951.3391 -510.1307 0.0000 0.0000 21989.0482 -27152.8820 310.7863 -49141.9302 -26980.7619 310.3102 -55.8874 -41.0513 310599.4454 -8.1523 -8.5531 PRESSURE: 49447500 761.742 28.0693 420.505 28.0693 315.63 -362.01 420.505 -362.01 451.282 GPRESSURE: 49447500 767.995 -69.4721 399.041 -54.0168 313.157 -338.957 275.353 -306.182 465.759 PRESSAVG: 49447500 48.2955 -49.9318 -16.0215 -49.9318 -21.9557 -36.2752 -16.0215 -36.2752 -42.511 GPRESSAVG: 49447500 46.6747 -48.0388 -16.4101 -48.2634 -20.4568 -36.3849 -14.5793 -35.7336 -42.1683 TIMING: 49447500 CPU: 59090.5, 0.00842497/step Wall: 59090.5, 0.00842497/step, 1.293 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49447500 1788.3224 10318.0933 6903.2356 75.7045 -67995.0989 -369.1271 0.0000 0.0000 21979.6433 -27299.2269 310.6534 -49278.8702 -27133.8084 309.9694 509.5515 515.6372 311031.3330 -5.3904 -5.3168 LDB: ============= START OF LOAD BALANCING ============== 59095.8 LDB: ============== END OF LOAD BALANCING =============== 59095.8 LDB: =============== DONE WITH MIGRATION ================ 59095.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59096.2 LDB: Largest compute 1194 load 0.044360 is 14.8% of average load 0.298742 LDB: Average compute 0.010218 is 3.4% of average load 0.298742 LDB: TIME 59096.2 LOAD: AVG 0.298742 MAX 0.323653 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59096.2 LOAD: AVG 0.298742 MAX 0.323653 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59096.2 LOAD: AVG 0.298742 MAX 0.315155 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59096.2 LDB: =============== DONE WITH MIGRATION ================ 59096.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49448000 -230.398 302.887 -261.908 302.887 159.981 -450.173 -261.908 -450.173 633.048 GPRESSURE: 49448000 -173.822 315.729 -248.677 314.144 187.445 -433.707 -332.995 -384.558 536.711 PRESSAVG: 49448000 21.4694 -53.5144 -11.0085 -53.5144 3.48393 -29.0825 -11.0085 -29.0825 30.1958 GPRESSAVG: 49448000 22.7336 -52.9984 -11.8405 -57.2076 2.93726 -27.5333 -11.6828 -27.9903 29.1868 TIMING: 49448000 CPU: 59094.7, 0.00840278/step Wall: 59094.7, 0.00840278/step, 1.28843 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49448000 1870.6153 10436.8890 6853.4148 69.5282 -67879.7101 -542.9952 0.0000 0.0000 21984.9379 -27207.3201 310.7283 -49192.2580 -27031.7019 309.7205 187.5436 183.4447 311982.6199 18.3830 18.2859 PRESSURE: 49448500 154.861 -305.999 408.334 -305.999 -374.783 4.70548 408.334 4.70548 93.3301 GPRESSURE: 49448500 116.042 -250.067 454.709 -154.584 -277.685 206.048 250.798 5.4521 96.4568 PRESSAVG: 49448500 8.68663 15.4796 46.7121 15.4796 12.4864 -39.8815 46.7121 -39.8815 19.8818 GPRESSAVG: 49448500 7.48514 13.744 47.4486 19.1167 11.4396 -39.7348 46.4979 -39.7834 21.0016 TIMING: 49448500 CPU: 59098.9, 0.00836359/step Wall: 59098.9, 0.00836359/step, 1.28125 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49448500 1848.8393 10470.4353 6897.9478 82.4319 -67711.0430 -638.2176 0.0000 0.0000 21998.5669 -27051.0395 310.9209 -49049.6063 -26888.6019 311.0339 -42.1974 -21.7289 311223.4162 13.6849 13.3087 PRESSURE: 49449000 -382.61 89.2988 -137.654 89.2988 246.824 74.6144 -137.654 74.6144 -565.126 GPRESSURE: 49449000 -267.436 17.6815 -52.0837 134.021 74.3978 111.098 -64.8686 -121.101 -486.294 PRESSAVG: 49449000 -2.84817 -2.63291 35.867 -2.63291 -3.0029 -14.9093 35.867 -14.9093 -7.75174 GPRESSAVG: 49449000 -1.22014 -4.74507 37.54 -1.64615 -3.14425 -14.3427 36.5932 -15.8707 -7.32499 TIMING: 49449000 CPU: 59103.1, 0.00838478/step Wall: 59103.1, 0.00838478/step, 1.28334 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49449000 1871.3906 10373.5222 6896.7320 73.5272 -67827.4031 -461.9858 0.0000 0.0000 22033.1884 -27041.0285 311.4102 -49074.2169 -26869.1157 311.3453 -233.6376 -226.4440 312923.9179 -4.5343 -3.8965 PRESSURE: 49449500 -369.901 -364.024 -68.1489 -364.024 575.193 -100.166 -68.1489 -100.166 271.196 GPRESSURE: 49449500 -181.604 -228.333 16.2305 -304.316 509.469 -254.031 -275.828 -78.7993 206.154 PRESSAVG: 49449500 20.2833 9.60921 8.0401 9.60921 -40.2895 -48.9526 8.0401 -48.9526 20.0744 GPRESSAVG: 49449500 20.1523 8.54057 5.86198 9.92373 -41.5334 -50.7174 7.26958 -48.8036 18.9727 TIMING: 49449500 CPU: 59107.3, 0.00836961/step Wall: 59107.3, 0.00836961/step, 1.27985 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49449500 1911.9418 10330.8762 6894.7773 76.8652 -67683.8761 -629.0357 0.0000 0.0000 21942.2690 -27156.1823 310.1252 -49098.4513 -26989.2629 310.1046 158.8294 178.0064 311217.1116 0.0227 -0.8028 LDB: ============= START OF LOAD BALANCING ============== 59109.2 LDB: ============== END OF LOAD BALANCING =============== 59109.2 LDB: =============== DONE WITH MIGRATION ================ 59109.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59109.6 LDB: Largest compute 1194 load 0.040847 is 13.6% of average load 0.299705 LDB: Average compute 0.010212 is 3.4% of average load 0.299705 LDB: TIME 59109.6 LOAD: AVG 0.299705 MAX 0.323748 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59109.6 LOAD: AVG 0.299705 MAX 0.323748 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59109.6 LOAD: AVG 0.299705 MAX 0.315151 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59109.6 LDB: =============== DONE WITH MIGRATION ================ 59109.6 Info: useSync: 1 useProxySync: 0 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 310.477 -194.267 -405.666 -194.267 429.904 -235.246 -405.666 -235.246 487.404 GPRESSURE: 49450000 268.288 -114.245 -397.991 -57.8747 466.199 -180.869 -318.805 -142.104 418.966 PRESSAVG: 49450000 48.4785 -28.0015 -16.7365 -28.0015 -35.5136 -45.4372 -16.7365 -45.4372 -19.385 GPRESSAVG: 49450000 47.3392 -26.9289 -16.4651 -29.5601 -34.4621 -45.3137 -15.9241 -48.0294 -20.2939 TIMING: 49450000 CPU: 59111.5, 0.00843163/step Wall: 59111.5, 0.00843163/step, 1.28817 hours remaining, 3882.019531 MB of memory 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 1858.7262 10397.8984 6868.1841 73.0119 -67708.9574 -530.3066 0.0000 0.0000 22085.0040 -26956.4395 312.1426 -49041.4434 -26779.7772 310.9165 409.2619 384.4845 311954.9662 -2.1400 -2.4722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49450000 PRESSURE: 49450500 -272.264 -317.061 -32.0084 -317.061 -336.742 -46.151 -32.0084 -46.151 -252.716 GPRESSURE: 49450500 -239.203 35.2317 -54.7021 -163.934 -318.938 -39.5119 -171.152 -88.4935 -186.995 PRESSAVG: 49450500 41.29 -10.5093 10.2057 -10.5093 -80.314 44.5256 10.2057 44.5256 -12.4097 GPRESSAVG: 49450500 41.387 -8.56199 8.34593 -9.52183 -79.1395 46.5033 8.81639 45.3763 -11.6569 TIMING: 49450500 CPU: 59115.7, 0.00844127/step Wall: 59115.7, 0.00844127/step, 1.28847 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49450500 1846.9548 10281.9436 6877.2392 82.7328 -67920.7294 -518.5479 0.0000 0.0000 22151.0524 -27199.3544 313.0761 -49350.4068 -27015.0410 311.4126 -287.2403 -248.3786 312012.6761 -17.1446 -16.4698 PRESSURE: 49451000 344.27 -45.9389 268.087 -45.9389 28.7672 321.04 268.087 321.04 -286.093 GPRESSURE: 49451000 249.031 118.508 368.714 115.894 174.103 335.172 -128.504 73.8682 -291.174 PRESSAVG: 49451000 16.1011 -12.642 1.72725 -12.642 -11.7466 -4.62975 1.72725 -4.62975 13.6212 GPRESSAVG: 49451000 17.2527 -14.6212 1.76878 -13.8422 -11.145 -4.20633 1.59096 -4.92206 12.5506 TIMING: 49451000 CPU: 59119.9, 0.00842494/step Wall: 59119.9, 0.00842495/step, 1.2848 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49451000 1807.8868 10386.6504 6828.2812 78.0447 -67788.1299 -514.3158 0.0000 0.0000 22048.5528 -27153.0299 311.6274 -49201.5826 -26980.8939 310.5357 28.9813 43.9867 311343.1272 5.9919 6.2194 LDB: ============= START OF LOAD BALANCING ============== 59122.7 LDB: ============== END OF LOAD BALANCING =============== 59122.7 LDB: =============== DONE WITH MIGRATION ================ 59122.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59123.1 LDB: Largest compute 1194 load 0.041745 is 13.9% of average load 0.299369 LDB: Average compute 0.010232 is 3.4% of average load 0.299369 LDB: TIME 59123.1 LOAD: AVG 0.299369 MAX 0.323466 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59123.1 LOAD: AVG 0.299369 MAX 0.323466 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59123.1 LOAD: AVG 0.299369 MAX 0.315139 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59123.1 LDB: =============== DONE WITH MIGRATION ================ 59123.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49451500 -60.6112 165.751 362.958 165.751 279.478 -4.12407 362.958 -4.12407 73.2494 GPRESSURE: 49451500 -180.288 82.9705 107.857 92.4879 293.834 128.626 534.453 151.139 166.878 PRESSAVG: 49451500 -58.5875 34.1208 24.4493 34.1208 108.931 -13.6704 24.4493 -13.6704 46.4634 GPRESSAVG: 49451500 -58.8914 32.4432 24.5319 34.6787 108.092 -14.7181 24.5505 -11.2065 46.5639 TIMING: 49451500 CPU: 59124.1, 0.0084246/step Wall: 59124.1, 0.0084246/step, 1.28358 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49451500 1871.5648 10361.0562 6899.0447 80.5951 -67846.5899 -568.7992 0.0000 0.0000 22103.9896 -27099.1387 312.4109 -49203.1283 -26916.2832 310.3026 97.3719 93.4745 311838.0550 32.2689 31.9216 PRESSURE: 49452000 -627.301 -202.625 129.416 -202.625 -877.509 54.574 129.416 54.574 381.031 GPRESSURE: 49452000 -527.191 -118.513 52.1395 -5.47855 -903.153 -13.8498 65.2193 34.1826 336.188 PRESSAVG: 49452000 -7.63848 5.43945 60.5984 5.43945 31.7788 -19.1052 60.5984 -19.1052 -28.2985 GPRESSAVG: 49452000 -6.71977 3.70234 60.8684 6.11802 30.4543 -19.0601 61.6738 -18.5873 -28.1528 TIMING: 49452000 CPU: 59128.3, 0.00839816/step Wall: 59128.3, 0.00839816/step, 1.27839 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49452000 1886.0079 10258.3449 6945.1703 85.2568 -67653.8699 -647.5237 0.0000 0.0000 21948.8714 -27177.7422 310.2185 -49126.6136 -27011.9190 310.1249 -374.5930 -364.7188 312221.5545 -1.3861 -1.4728 PRESSURE: 49452500 -16.1053 -201.791 -44.0531 -201.791 -92.7159 221.506 -44.0531 221.506 757.037 GPRESSURE: 49452500 188.263 -216.577 -95.0696 -204.316 -129.608 234.145 59.4793 193.187 660.658 PRESSAVG: 49452500 59.7095 -24.1765 38.894 -24.1765 -37.7619 -54.7395 38.894 -54.7395 -27.1523 GPRESSAVG: 49452500 59.0355 -22.9836 38.4028 -23.6152 -35.6936 -55.9646 39.3707 -53.0027 -27.2159 TIMING: 49452500 CPU: 59132.5, 0.00838962/step Wall: 59132.5, 0.00838962/step, 1.27592 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49452500 1882.5034 10365.2643 6934.0652 84.8441 -67731.6741 -726.6442 0.0000 0.0000 22061.4933 -27130.1481 311.8103 -49191.6414 -26959.2374 310.0084 216.0718 239.7707 310561.1874 -1.7349 -1.2913 LDB: ============= START OF LOAD BALANCING ============== 59136.2 LDB: ============== END OF LOAD BALANCING =============== 59136.2 LDB: =============== DONE WITH MIGRATION ================ 59136.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59136.5 LDB: Largest compute 1194 load 0.043855 is 14.6% of average load 0.299932 LDB: Average compute 0.010274 is 3.4% of average load 0.299932 LDB: TIME 59136.5 LOAD: AVG 0.299932 MAX 0.325912 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59136.5 LOAD: AVG 0.299932 MAX 0.325912 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59136.5 LOAD: AVG 0.299932 MAX 0.316166 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59136.5 LDB: =============== DONE WITH MIGRATION ================ 59136.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49453000 -458.297 111.296 -54.2755 111.296 -314.866 -392.046 -54.2755 -392.046 -769.437 GPRESSURE: 49453000 -393.632 227.958 70.4318 133.543 -341.903 -549.128 -81.0226 -290.397 -788.39 PRESSAVG: 49453000 -6.02003 6.89413 26.8548 6.89413 79.4454 -96.8991 26.8548 -96.8991 -2.00357 GPRESSAVG: 49453000 -5.42802 6.86277 27.1644 7.96505 78.77 -95.2221 27.5958 -97.6511 -2.77217 TIMING: 49453000 CPU: 59136.7, 0.00839827/step Wall: 59136.7, 0.00839827/step, 1.27607 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49453000 1869.8435 10383.1208 6869.1088 78.9316 -67984.0031 -520.9987 0.0000 0.0000 21771.1856 -27532.8115 307.7071 -49303.9971 -27360.8207 310.0081 -514.2002 -507.9751 310864.6458 23.8073 23.5233 PRESSURE: 49453500 -714.29 363.266 70.1754 363.266 25.6176 -576.626 70.1754 -576.626 -69.1567 GPRESSURE: 49453500 -570.32 392.291 22.5034 309.607 -110.961 -631.342 233.642 -430.393 -31.2586 PRESSAVG: 49453500 -29.8639 1.52872 29.6071 1.52872 -41.9247 -93.0661 29.6071 -93.0661 -0.281049 GPRESSAVG: 49453500 -31.8441 2.8156 30.7773 1.89363 -42.4141 -93.3643 28.4414 -94.6652 1.89359 TIMING: 49453500 CPU: 59140.9, 0.00835635/step Wall: 59140.9, 0.00835635/step, 1.26854 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49453500 1862.7876 10241.5735 6879.8858 90.0866 -67705.3085 -602.4592 0.0000 0.0000 21994.3810 -27239.0533 310.8617 -49233.4343 -27061.2877 308.9471 -252.6096 -237.5132 310963.8790 -24.0232 -24.1215 PRESSURE: 49454000 493.836 186.005 -219.686 186.005 -114.788 -257.843 -219.686 -257.843 -604.501 GPRESSURE: 49454000 343.552 332.449 -203.404 279.465 142.66 -373.82 -253.261 -313.144 -610.204 PRESSAVG: 49454000 -69.5335 -13.5478 5.76754 -13.5478 39.3553 -72.2357 5.76754 -72.2357 13.0191 GPRESSAVG: 49454000 -68.8834 -11.9012 6.09649 -12.6883 41.9254 -72.2046 5.01122 -72.2056 13.7429 TIMING: 49454000 CPU: 59145.1, 0.00838457/step Wall: 59145.1, 0.00838457/step, 1.27166 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49454000 1881.8793 10356.1922 6874.8351 82.0071 -67970.7191 -609.3500 0.0000 0.0000 21962.3813 -27422.7741 310.4094 -49385.1554 -27242.5781 309.9800 -75.1506 -41.3310 310222.2456 -5.7197 -4.4050 LDB: ============= START OF LOAD BALANCING ============== 59149.6 LDB: ============== END OF LOAD BALANCING =============== 59149.6 LDB: =============== DONE WITH MIGRATION ================ 59149.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59149.9 LDB: Largest compute 145 load 0.039693 is 13.2% of average load 0.300425 LDB: Average compute 0.010240 is 3.4% of average load 0.300425 LDB: TIME 59149.9 LOAD: AVG 0.300425 MAX 0.331937 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59149.9 LOAD: AVG 0.300425 MAX 0.331937 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59149.9 LOAD: AVG 0.300425 MAX 0.316648 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59149.9 LDB: =============== DONE WITH MIGRATION ================ 59149.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49454500 -561.024 -106.196 -64.1299 -106.196 -346.298 -178.629 -64.1299 -178.629 -28.0375 GPRESSURE: 49454500 -430.549 -174.682 -240.093 45.2225 -253.828 -72.7415 -154.225 -201.264 -149.862 PRESSAVG: 49454500 -23.2822 13.0624 44.7171 13.0624 33.0744 -59.0951 44.7171 -59.0951 -32.8203 GPRESSAVG: 49454500 -22.9407 11.9593 45.7052 13.1275 34.7163 -58.7699 44.0155 -59.3066 -32.6528 TIMING: 49454500 CPU: 59149.3, 0.00841746/step Wall: 59149.3, 0.00841746/step, 1.27548 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49454500 1925.6176 10319.6952 6845.9788 87.4283 -67845.3969 -661.9659 0.0000 0.0000 22203.7168 -27124.9261 313.8204 -49328.6430 -26946.8177 310.3061 -311.7863 -278.0797 311359.4344 -7.6761 -6.9591 WRITING COORDINATES TO DCD FILE AT STEP 49455000 WRITING COORDINATES TO RESTART FILE AT STEP 49455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49455000 -380.475 -313.584 -169.442 -313.584 381.974 348.86 -169.442 348.86 345.221 GPRESSURE: 49455000 -253.279 -231.332 -285.987 -207.147 376.61 454.276 -102.54 65.2762 268.753 PRESSAVG: 49455000 -31.5309 3.31346 -0.687209 3.31346 51.4929 -35.7002 -0.687209 -35.7002 -12.7716 GPRESSAVG: 49455000 -32.588 0.732328 -1.49788 2.69419 50.8115 -34.7571 0.590868 -38.301 -12.3487 TIMING: 49455000 CPU: 59153.5, 0.00843582/step Wall: 59153.5, 0.00843582/step, 1.27709 hours remaining, 3882.019531 MB of memory 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 1818.0956 10332.8195 6892.6722 92.9946 -67802.1785 -636.3499 0.0000 0.0000 21723.0132 -27578.9334 307.0263 -49301.9466 -27403.9715 309.8173 115.5733 130.6945 311368.9592 2.3968 1.9582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49455000 PRESSURE: 49455500 -149.975 -320.111 -47.0491 -320.111 324.035 -463.947 -47.0491 -463.947 -29.5675 GPRESSURE: 49455500 -112.281 -205.326 -48.1626 -175.577 310.772 -592.671 103.764 -410.889 -20.3397 PRESSAVG: 49455500 8.52538 -27.1602 -61.5448 -27.1602 -57.4371 -1.61949 -61.5448 -1.61949 -3.12688 GPRESSAVG: 49455500 8.21307 -28.8255 -60.6147 -24.7887 -57.1497 -2.58983 -62.2042 -1.19723 -2.59879 TIMING: 49455500 CPU: 59157.7, 0.00846682/step Wall: 59157.7, 0.00846682/step, 1.28061 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49455500 1846.5649 10283.7273 6854.8119 82.4706 -67852.0852 -630.5635 0.0000 0.0000 21843.6163 -27571.4576 308.7309 -49415.0739 -27402.0737 308.1463 48.1641 59.3840 310841.2266 -17.3462 -17.1785 LDB: ============= START OF LOAD BALANCING ============== 59163.1 LDB: ============== END OF LOAD BALANCING =============== 59163.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59163.1 LDB: ============= START OF LOAD BALANCING ============== 59163.4 LDB: Largest compute 1282 load 0.042685 is 14.3% of average load 0.299206 LDB: Average compute 0.010183 is 3.4% of average load 0.299206 LDB: TIME 59163.4 LOAD: AVG 0.299206 MAX 0.324997 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59163.4 LOAD: AVG 0.299206 MAX 0.324997 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59163.4 LOAD: AVG 0.299206 MAX 0.315243 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59163.4 LDB: =============== DONE WITH MIGRATION ================ 59163.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49456000 -327.959 -69.6578 19.8476 -69.6578 -42.5545 -105.221 19.8476 -105.221 292.337 GPRESSURE: 49456000 -295.633 139.642 59.178 -188.985 -61.4021 -70.8672 -53.7043 -199.054 330.4 PRESSAVG: 49456000 -27.2145 49.7864 2.46935 49.7864 1.34134 26.2926 2.46935 26.2926 12.1974 GPRESSAVG: 49456000 -26.7763 50.0715 2.55098 47.6096 0.102428 26.3771 2.33748 24.2579 11.7442 TIMING: 49456000 CPU: 59162, 0.00842947/step Wall: 59162, 0.00842947/step, 1.27379 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49456000 1855.8998 10395.5623 6843.6324 77.6284 -67860.8608 -612.3902 0.0000 0.0000 21711.6927 -27588.8354 306.8663 -49300.5281 -27412.3580 308.0633 -26.0591 -8.8784 312792.4528 -4.5586 -4.9766 PRESSURE: 49456500 -843.892 127.564 -146.561 127.564 -1052.03 150.158 -146.561 150.158 -425.629 GPRESSURE: 49456500 -715.612 230.564 -44.4426 77.0436 -928.468 164.149 -154.233 154.19 -562.148 PRESSAVG: 49456500 47.6257 48.3505 -30.1507 48.3505 -35.9472 -20.4972 -30.1507 -20.4972 -29.255 GPRESSAVG: 49456500 48.581 47.2539 -29.5485 46.8437 -35.8983 -19.2193 -31.1699 -22.5574 -28.9907 TIMING: 49456500 CPU: 59166.2, 0.00840743/step Wall: 59166.2, 0.00840743/step, 1.26929 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49456500 1930.7710 10413.8140 6924.4313 90.1126 -67969.8331 -549.5034 0.0000 0.0000 21940.5881 -27219.6195 310.1014 -49160.2076 -27051.4140 309.3680 -773.8511 -735.4098 311298.4097 -5.8588 -5.4360 PRESSURE: 49457000 416.427 14.1428 -452.092 14.1428 -312.351 -123.864 -452.092 -123.864 442.45 GPRESSURE: 49457000 438.311 112.957 -459.869 -85.0239 -322.091 55.612 -209.264 -120.822 429.894 PRESSAVG: 49457000 32.9156 70.0155 -129.399 70.0155 14.3485 -33.836 -129.399 -33.836 19.5622 GPRESSAVG: 49457000 31.4234 69.4327 -128.274 68.4257 14.222 -33.5049 -128.892 -32.6819 21.5815 TIMING: 49457000 CPU: 59170.4, 0.00846953/step Wall: 59170.4, 0.00846953/step, 1.27749 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49457000 1856.3649 10364.3069 6845.1260 81.0350 -67791.5951 -471.3995 0.0000 0.0000 21934.3628 -27181.7990 310.0134 -49116.1618 -27005.8948 310.5604 182.1755 182.0381 312069.5029 22.2754 22.4090 PRESSURE: 49457500 -300.754 -223.112 -193.49 -223.112 -625.898 -122.751 -193.49 -122.751 -388.207 GPRESSURE: 49457500 -331.532 -188.943 -248.786 -311.463 -470.456 -129.11 -121.305 18.2372 -492.432 PRESSAVG: 49457500 33.3895 57.6808 -18.0954 57.6808 46.2776 24.0621 -18.0954 24.0621 -7.53306 GPRESSAVG: 49457500 34.2841 57.7889 -16.8885 57.7819 46.8807 24.2205 -20.2037 25.7808 -6.47757 TIMING: 49457500 CPU: 59174.6, 0.00842384/step Wall: 59174.6, 0.00842384/step, 1.26943 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49457500 1895.3807 10235.5106 6918.5520 85.1673 -67558.3220 -851.3918 0.0000 0.0000 21758.9393 -27516.1639 307.5341 -49275.1032 -27358.1583 308.9525 -438.2866 -431.4736 310825.9757 24.0447 24.8957 LDB: ============= START OF LOAD BALANCING ============== 59176.6 LDB: ============== END OF LOAD BALANCING =============== 59176.6 LDB: =============== DONE WITH MIGRATION ================ 59176.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59176.9 LDB: Largest compute 145 load 0.041487 is 13.8% of average load 0.300723 LDB: Average compute 0.010270 is 3.4% of average load 0.300723 LDB: TIME 59176.9 LOAD: AVG 0.300723 MAX 0.326692 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59176.9 LOAD: AVG 0.300723 MAX 0.326692 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59176.9 LOAD: AVG 0.300723 MAX 0.317175 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59176.9 LDB: =============== DONE WITH MIGRATION ================ 59176.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49458000 -744.665 -267.266 -467.866 -267.266 61.6435 -105.904 -467.866 -105.904 -636.814 GPRESSURE: 49458000 -601.309 -40.0176 -353.726 -311.918 113.39 -123.279 -371.752 -128.561 -761.237 PRESSAVG: 49458000 -31.1155 47.9582 72.316 47.9582 -11.8374 17.2889 72.316 17.2889 6.90609 GPRESSAVG: 49458000 -30.3866 47.5633 72.29 48.2457 -12.144 17.8263 72.1356 16.9889 4.38031 TIMING: 49458000 CPU: 59178.9, 0.00848243/step Wall: 59178.9, 0.00848243/step, 1.27708 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49458000 1877.3539 10235.7278 6938.0223 77.8651 -67617.3036 -704.6458 0.0000 0.0000 21780.1206 -27412.8597 307.8334 -49192.9803 -27234.9367 308.5151 -439.9454 -416.3852 311215.4653 -12.0156 -12.7168 PRESSURE: 49458500 154.607 75.137 156.703 75.137 68.7127 -73.6698 156.703 -73.6698 -35.7104 GPRESSURE: 49458500 181.367 90.9675 242.464 175.812 1.72652 11.1913 352.01 36.1444 24.7595 PRESSAVG: 49458500 37.7145 3.4484 58.8452 3.4484 -32.3236 57.8786 58.8452 57.8786 24.1865 GPRESSAVG: 49458500 36.3678 3.19052 60.3398 3.80253 -32.9444 58.4083 56.0838 57.6658 25.3882 TIMING: 49458500 CPU: 59183.1, 0.00843741/step Wall: 59183.1, 0.00843741/step, 1.26913 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49458500 1890.2619 10265.9377 6905.5396 89.6714 -67811.8065 -553.6754 0.0000 0.0000 22101.0802 -27112.9911 312.3698 -49214.0713 -26936.0449 310.0225 62.5365 69.2843 310399.3529 9.8592 9.6039 PRESSURE: 49459000 -392.243 184.342 160.383 184.342 136.61 -152.459 160.383 -152.459 -301.775 GPRESSURE: 49459000 -394.482 432.336 160.588 44.3361 177.816 -73.2082 -163.246 -222.856 -239.34 PRESSAVG: 49459000 25.4475 -23.6106 75.3814 -23.6106 19.4332 -31.9186 75.3814 -31.9186 4.21503 GPRESSAVG: 49459000 27.4569 -23.7879 75.9104 -22.3069 19.6203 -32.3898 73.7011 -34.7426 3.06801 TIMING: 49459000 CPU: 59187.3, 0.00844152/step Wall: 59187.3, 0.00844152/step, 1.26857 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49459000 1910.7157 10352.9412 6943.5753 85.2241 -67495.0389 -846.3693 0.0000 0.0000 22021.9776 -27026.9742 311.2518 -49048.9518 -26854.9881 311.4001 -185.8028 -152.0021 310184.8758 16.3653 16.7151 LDB: ============= START OF LOAD BALANCING ============== 59190.1 LDB: ============== END OF LOAD BALANCING =============== 59190.1 LDB: =============== DONE WITH MIGRATION ================ 59190.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59190.4 LDB: Largest compute 1282 load 0.043664 is 14.5% of average load 0.300608 LDB: Average compute 0.010316 is 3.4% of average load 0.300608 LDB: TIME 59190.4 LOAD: AVG 0.300608 MAX 0.325604 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59190.4 LOAD: AVG 0.300608 MAX 0.325604 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59190.4 LOAD: AVG 0.300608 MAX 0.316866 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59190.4 LDB: =============== DONE WITH MIGRATION ================ 59190.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49459500 -736.531 -269.736 29.1258 -269.736 -449.052 -375.04 29.1258 -375.04 -582.967 GPRESSURE: 49459500 -729.666 -312.059 60.9482 -135.65 -466.761 -536.563 -7.60706 -259.405 -566.087 PRESSAVG: 49459500 -4.8675 10.0627 72.0247 10.0627 73.9025 -60.0218 72.0247 -60.0218 15.3762 GPRESSAVG: 49459500 -5.80245 8.22037 72.717 11.7205 73.109 -60.1441 72.5358 -59.5498 15.1088 TIMING: 49459500 CPU: 59191.5, 0.008448/step Wall: 59191.5, 0.008448/step, 1.26837 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49459500 1860.4069 10321.0069 6929.3653 77.7993 -67509.2783 -888.8363 0.0000 0.0000 21960.1186 -27249.4176 310.3775 -49209.5362 -27069.5327 311.0470 -589.5167 -587.5046 312901.1044 28.1371 27.4718 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 -1023.22 310.073 121.305 310.073 -135.954 -316.862 121.305 -316.862 67.7449 GPRESSURE: 49460000 -959.616 317.429 79.4626 66.8881 -167.007 -241.794 109.937 -72.3145 124.086 PRESSAVG: 49460000 -12.3315 -17.5274 -17.6756 -17.5274 39.2362 23.6268 -17.6756 23.6268 -4.5816 GPRESSAVG: 49460000 -12.3785 -17.4756 -18.8555 -19.9335 40.072 21.8546 -16.6486 22.0143 -1.76235 TIMING: 49460000 CPU: 59195.7, 0.00839939/step Wall: 59195.7, 0.00839939/step, 1.25991 hours remaining, 3882.019531 MB of memory 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 1915.0119 10270.5224 6929.8686 86.6057 -67624.2556 -692.6444 0.0000 0.0000 22056.3360 -27058.5554 311.7374 -49114.8914 -26887.1721 309.7312 -363.8109 -334.1789 311230.5774 7.4410 8.6437 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49460000 PRESSURE: 49460500 -45.3294 90.2517 45.6132 90.2517 69.1043 -93.9367 45.6132 -93.9367 -519.054 GPRESSURE: 49460500 4.71661 -68.9599 19.0045 7.20733 141.951 38.0507 -95.4462 -50.1697 -552.102 PRESSAVG: 49460500 80.0584 2.26989 -18.7851 2.26989 -23.4912 -16.9322 -18.7851 -16.9322 22.9419 GPRESSAVG: 49460500 80.1495 3.6121 -18.8325 3.91282 -23.5895 -15.3306 -20.1481 -16.1153 21.9082 TIMING: 49460500 CPU: 59199.9, 0.00844211/step Wall: 59199.9, 0.00844211/step, 1.26514 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49460500 1897.2187 10431.2637 6876.6030 76.4415 -67749.1624 -529.4788 0.0000 0.0000 21851.9201 -27145.1943 308.8482 -48997.1143 -26979.1490 310.6718 -165.0930 -135.1449 311010.2537 26.5030 26.1561 LDB: ============= START OF LOAD BALANCING ============== 59203.6 LDB: ============== END OF LOAD BALANCING =============== 59203.6 LDB: =============== DONE WITH MIGRATION ================ 59203.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59203.9 LDB: Largest compute 130 load 0.045156 is 15.1% of average load 0.299852 LDB: Average compute 0.010267 is 3.4% of average load 0.299852 LDB: TIME 59203.9 LOAD: AVG 0.299852 MAX 0.326234 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59203.9 LOAD: AVG 0.299852 MAX 0.326234 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59203.9 LOAD: AVG 0.299852 MAX 0.31634 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59203.9 LDB: =============== DONE WITH MIGRATION ================ 59203.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49461000 -346.555 81.661 -112.859 81.661 -136.527 -416.096 -112.859 -416.096 44.05 GPRESSURE: 49461000 -362.243 61.4816 -69.8656 53.4186 -15.3001 -288.521 -92.2674 -350.874 11.1069 PRESSAVG: 49461000 -21.1463 -7.35562 12.8527 -7.35562 1.65861 25.5948 12.8527 25.5948 -20.7618 GPRESSAVG: 49461000 -20.7879 -5.53194 13.1942 -6.63508 1.61925 23.9508 16.6444 26.5775 -20.8479 TIMING: 49461000 CPU: 59204.2, 0.00846623/step Wall: 59204.2, 0.00846623/step, 1.26758 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49461000 1828.7949 10393.9324 6968.6765 88.8703 -67787.0922 -720.0088 0.0000 0.0000 22168.3249 -27058.5019 313.3202 -49226.8268 -26893.0691 310.0923 -146.3441 -122.1452 310435.5136 -13.4165 -13.3388 PRESSURE: 49461500 309.16 53.0101 -205.266 53.0101 666.204 -211.025 -205.266 -211.025 288.751 GPRESSURE: 49461500 366.729 -154.025 -121.927 18.5123 542.345 -318.837 -289.25 -180.682 373.153 PRESSAVG: 49461500 -42.9161 -8.23157 -39.9099 -8.23157 60.4271 28.5515 -39.9099 28.5515 -26.7184 GPRESSAVG: 49461500 -41.397 -10.3635 -40.6435 -8.51957 59.4234 28.0189 -39.2707 28.4406 -26.4321 TIMING: 49461500 CPU: 59208.4, 0.00844295/step Wall: 59208.4, 0.00844295/step, 1.26292 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49461500 1855.9530 10393.9924 6936.5520 85.5911 -67646.3721 -601.1888 0.0000 0.0000 22127.8006 -26847.6719 312.7474 -48975.4725 -26679.0470 311.4480 421.3718 427.4088 312042.2448 -3.0691 -2.8019 PRESSURE: 49462000 71.6897 -17.8375 -29.5242 -17.8375 29.3683 225.885 -29.5242 225.885 500.225 GPRESSURE: 49462000 88.4456 -100.713 -73.1485 -64.7283 30.3351 132.05 6.34122 185.79 556.173 PRESSAVG: 49462000 -36.1018 -20.6668 28.6925 -20.6668 -17.4414 0.20591 28.6925 0.20591 -39.3416 GPRESSAVG: 49462000 -36.5689 -20.5088 27.6702 -21.7494 -17.1587 -0.483994 29.9111 1.07801 -39.0499 TIMING: 49462000 CPU: 59212.6, 0.00841812/step Wall: 59212.6, 0.00841812/step, 1.25804 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49462000 1873.2465 10342.7271 6928.2695 82.8824 -67717.3666 -607.2580 0.0000 0.0000 21803.8686 -27293.6305 308.1691 -49097.4991 -27125.3062 311.7292 200.4278 224.9847 312343.4574 -30.9616 -30.9258 LDB: ============= START OF LOAD BALANCING ============== 59217.1 LDB: ============== END OF LOAD BALANCING =============== 59217.1 LDB: =============== DONE WITH MIGRATION ================ 59217.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59217.4 LDB: Largest compute 89 load 0.040833 is 13.6% of average load 0.299886 LDB: Average compute 0.010230 is 3.4% of average load 0.299886 LDB: TIME 59217.4 LOAD: AVG 0.299886 MAX 0.32274 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59217.4 LOAD: AVG 0.299886 MAX 0.32274 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59217.4 LOAD: AVG 0.299886 MAX 0.316364 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59217.5 LDB: =============== DONE WITH MIGRATION ================ 59217.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49462500 -163.123 -205.85 45.7089 -205.85 66.7544 280.659 45.7089 280.659 32.1687 GPRESSURE: 49462500 -107.805 -125.404 -68.362 -126.747 61.0651 177.062 -73.1914 562.563 129.332 PRESSAVG: 49462500 -6.81705 -40.5587 -4.06013 -40.5587 50.5135 -49.6055 -4.06013 -49.6055 -1.23028 GPRESSAVG: 49462500 -7.48345 -41.1669 -4.80321 -40.0928 51.436 -50.2869 -3.87139 -51.2536 -1.10947 TIMING: 49462500 CPU: 59216.8, 0.00846567/step Wall: 59216.8, 0.00846567/step, 1.26397 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49462500 1863.3478 10288.1359 6925.5306 86.4749 -67688.5433 -627.3503 0.0000 0.0000 21763.5532 -27388.8513 307.5993 -49152.4045 -27212.7253 309.5742 -21.3999 27.5305 311892.1722 14.1554 14.2810 PRESSURE: 49463000 -373.734 -52.063 -172.377 -52.063 614.983 288.472 -172.377 288.472 344.005 GPRESSURE: 49463000 -414.599 -43.647 -134.975 -103.447 696.372 467.213 -32.1721 307.59 384.213 PRESSAVG: 49463000 -5.37285 8.52156 16.7418 8.52156 -25.02 -15.594 16.7418 -15.594 -2.90568 GPRESSAVG: 49463000 -3.94533 6.61162 18.3485 9.66177 -25.4554 -16.2734 17.767 -16.116 -1.89311 TIMING: 49463000 CPU: 59221, 0.00841266/step Wall: 59221, 0.00841267/step, 1.25489 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49463000 1824.8368 10217.0678 6898.9080 90.0732 -67844.6723 -383.3106 0.0000 0.0000 21839.1612 -27357.9359 308.6679 -49197.0971 -27182.3128 309.4156 195.0845 221.9953 312738.7890 -11.0995 -10.4313 PRESSURE: 49463500 176.436 -221.324 -264.819 -221.324 -341.994 -165.117 -264.819 -165.117 -269.111 GPRESSURE: 49463500 254.71 -245.681 -252.629 -205.658 -448.749 -36.0651 -164.326 43.5988 -170.066 PRESSAVG: 49463500 -22.5294 -3.92064 -24.3573 -3.92064 -10.7949 19.074 -24.3573 19.074 -10.0755 GPRESSAVG: 49463500 -22.5968 -2.62274 -26.5327 -2.37292 -9.47307 18.2282 -21.3058 18.1731 -9.72181 TIMING: 49463500 CPU: 59225.3, 0.00852621/step Wall: 59225.3, 0.00852621/step, 1.27064 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49463500 1853.1937 10400.5201 6878.3836 88.4964 -67643.0209 -641.5151 0.0000 0.0000 21821.1679 -27242.7742 308.4136 -49063.9421 -27077.9131 309.8914 -144.8896 -121.3684 310883.4895 -14.4666 -13.9305 LDB: ============= START OF LOAD BALANCING ============== 59230.7 LDB: ============== END OF LOAD BALANCING =============== 59230.7 LDB: =============== DONE WITH MIGRATION ================ 59230.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59231 LDB: Largest compute 87 load 0.041180 is 13.8% of average load 0.299132 LDB: Average compute 0.010197 is 3.4% of average load 0.299132 LDB: TIME 59231 LOAD: AVG 0.299132 MAX 0.324408 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59231 LOAD: AVG 0.299132 MAX 0.324408 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59231 LOAD: AVG 0.299132 MAX 0.315006 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59231 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59231 PRESSURE: 49464000 -1138.59 41.8178 -276.931 41.8178 -149.291 287.508 -276.931 287.508 -83.1015 GPRESSURE: 49464000 -1008.75 37.6155 -241.152 -35.3763 -227.508 252.711 -406.819 154.189 -166.715 PRESSAVG: 49464000 -56.6842 5.56729 -53.965 5.56729 87.2211 -8.01581 -53.965 -8.01581 32.0612 GPRESSAVG: 49464000 -56.0886 6.94961 -52.4489 5.11601 86.7462 -5.24241 -55.5371 -6.69598 31.6669 TIMING: 49464000 CPU: 59229.5, 0.00848357/step Wall: 59229.5, 0.00848357/step, 1.26311 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49464000 1830.0706 10283.6828 6874.5463 90.3587 -67396.8406 -882.6275 0.0000 0.0000 21921.5249 -27279.2848 309.8320 -49200.8097 -27108.1780 310.2896 -456.9952 -467.6576 313226.1912 20.8660 20.7749 PRESSURE: 49464500 -10.1245 -141.698 -213.3 -141.698 -448.152 -121.941 -213.3 -121.941 -910.906 GPRESSURE: 49464500 -79.6254 123.996 -267.879 -198.928 -371.351 -38.9325 -378.372 -266.741 -857.363 PRESSAVG: 49464500 -25.6835 26.4187 -59.3173 26.4187 36.8439 -61.0603 -59.3173 -61.0603 45.7021 GPRESSAVG: 49464500 -26.4773 25.613 -60.6607 25.975 38.4663 -60.7676 -60.5527 -62.7744 44.8563 TIMING: 49464500 CPU: 59233.8, 0.00841177/step Wall: 59233.8, 0.00841176/step, 1.25125 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49464500 1890.5639 10359.6026 6937.4332 89.1894 -67886.4617 -599.2779 0.0000 0.0000 21958.1273 -27250.8233 310.3493 -49208.9506 -27072.2785 309.8453 -456.3942 -436.1132 312064.1893 18.9542 18.9484 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 541.324 -305.179 29.706 -305.179 -317.038 66.4922 29.706 66.4922 -25.9022 GPRESSURE: 49465000 611.334 -253.317 -66.7341 -181.388 -341.133 123.172 162.688 -8.99847 -158.565 PRESSAVG: 49465000 -51.0208 38.1831 -54.1833 38.1831 68.1771 16.0006 -54.1833 16.0006 47.7522 GPRESSAVG: 49465000 -50.8066 40.8695 -54.0302 36.8955 65.9449 15.2741 -52.9742 15.7509 48.049 TIMING: 49465000 CPU: 59238, 0.00848095/step Wall: 59238, 0.00848095/step, 1.26036 hours remaining, 3882.019531 MB of memory 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 1858.8739 10456.2924 6923.7197 82.5792 -67867.9513 -580.1411 0.0000 0.0000 21966.9150 -27159.7121 310.4735 -49126.6272 -26989.4194 310.4313 66.1279 37.2120 310947.4563 21.6362 21.0625 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49465000 PRESSURE: 49465500 -301.25 483.104 -330.572 483.104 96.0292 -273.495 -330.572 -273.495 -55.8774 GPRESSURE: 49465500 -147.761 275.608 -264.661 430.692 -35.8574 -420.032 -496.802 -219.72 -22.3437 PRESSAVG: 49465500 27.8921 22.067 -2.99553 22.067 -34.4805 -31.2577 -2.99553 -31.2577 13.6632 GPRESSAVG: 49465500 27.0349 20.9542 -2.97137 23.3235 -33.2887 -32.5046 -5.66794 -28.3471 13.0492 TIMING: 49465500 CPU: 59242.2, 0.00849586/step Wall: 59242.2, 0.00849586/step, 1.2614 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49465500 1935.6035 10347.1674 6943.2972 97.2941 -67896.8695 -503.8604 0.0000 0.0000 21825.6993 -27251.6685 308.4776 -49077.3679 -27078.7907 310.2781 -87.0329 -68.6540 310869.2128 2.3583 2.2651 LDB: ============= START OF LOAD BALANCING ============== 59244.2 LDB: ============== END OF LOAD BALANCING =============== 59244.2 LDB: =============== DONE WITH MIGRATION ================ 59244.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59244.5 LDB: Largest compute 87 load 0.042237 is 14.1% of average load 0.299507 LDB: Average compute 0.010223 is 3.4% of average load 0.299507 LDB: TIME 59244.5 LOAD: AVG 0.299507 MAX 0.326197 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59244.6 LOAD: AVG 0.299507 MAX 0.326197 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59244.6 LOAD: AVG 0.299507 MAX 0.315629 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59244.6 LDB: =============== DONE WITH MIGRATION ================ 59244.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49466000 -379.812 45.1126 -136.764 45.1126 407.445 -95.9073 -136.764 -95.9073 -644.892 GPRESSURE: 49466000 -351.926 89.1262 -63.5288 12.8703 283.422 -75.0594 -316.185 -180.619 -541.445 PRESSAVG: 49466000 10.2392 30.9881 -24.6765 30.9881 79.3021 21.9655 -24.6765 21.9655 -15.5915 GPRESSAVG: 49466000 10.178 31.7505 -24.0174 30.5588 77.532 20.8459 -23.4337 24.0251 -15.0958 TIMING: 49466000 CPU: 59246.5, 0.00848359/step Wall: 59246.5, 0.00848359/step, 1.2584 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49466000 1852.7237 10257.5297 6953.2600 76.9376 -67700.1095 -819.0655 0.0000 0.0000 21761.0727 -27617.6512 307.5642 -49378.7239 -27445.4446 309.2532 -205.7529 -203.3165 312079.8163 24.6499 24.2047 PRESSURE: 49466500 -252.268 125.286 107.101 125.286 -44.9275 -52.7237 107.101 -52.7237 50.8881 GPRESSURE: 49466500 -148.983 -124.534 141.003 121.375 -90.8674 73.6298 149.9 -42.2525 21.268 PRESSAVG: 49466500 -28.4482 19.2678 -12.6386 19.2678 52.1647 32.4534 -12.6386 32.4534 17.2517 GPRESSAVG: 49466500 -27.7361 19.8485 -13.333 20.6266 53.2857 34.6736 -11.48 31.1752 15.2018 TIMING: 49466500 CPU: 59250.8, 0.00855019/step Wall: 59250.8, 0.00855019/step, 1.26709 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49466500 1853.1491 10408.5957 6921.4694 80.7945 -68006.3176 -440.3646 0.0000 0.0000 21946.0530 -27236.6205 310.1787 -49182.6735 -27059.2107 308.7874 -82.1023 -72.8607 311005.0311 13.6561 13.5838 PRESSURE: 49467000 -50.1954 -192.375 -156.6 -192.375 -115.667 -100.741 -156.6 -100.741 239.208 GPRESSURE: 49467000 1.44353 -139.809 11.0482 -221.969 -336.526 -128.707 -72.079 -123.954 430.403 PRESSAVG: 49467000 -54.5314 39.0151 -9.24284 39.0151 51.8579 -14.4787 -9.24284 -14.4787 -1.05571 GPRESSAVG: 49467000 -54.2731 39.1519 -7.74437 39.7741 51.9634 -14.9283 -9.77541 -14.0656 -0.610012 TIMING: 49467000 CPU: 59255, 0.00853273/step Wall: 59255, 0.00853273/step, 1.26332 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49467000 1801.9059 10281.5898 6961.1612 80.1214 -67528.2601 -654.6588 0.0000 0.0000 21978.5290 -27079.6116 310.6377 -49058.1406 -26903.9915 311.1135 24.4485 31.7734 311032.1230 -1.2431 -0.9733 LDB: ============= START OF LOAD BALANCING ============== 59257.9 LDB: ============== END OF LOAD BALANCING =============== 59257.9 LDB: =============== DONE WITH MIGRATION ================ 59257.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59258.2 LDB: Largest compute 89 load 0.045045 is 15.1% of average load 0.298696 LDB: Average compute 0.010212 is 3.4% of average load 0.298696 LDB: TIME 59258.2 LOAD: AVG 0.298696 MAX 0.332049 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59258.2 LOAD: AVG 0.298696 MAX 0.332049 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59258.2 LOAD: AVG 0.298696 MAX 0.315012 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59258.2 LDB: =============== DONE WITH MIGRATION ================ 59258.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49467500 -21.0592 -86.8112 -110.12 -86.8112 -545.618 312.049 -110.12 312.049 -617.018 GPRESSURE: 49467500 83.4784 -132.847 84.2027 -145.37 -545.678 297.788 -249.863 169.215 -649.859 PRESSAVG: 49467500 54.7904 44.03 -56.4785 44.03 -36.3805 -12.2349 -56.4785 -12.2349 0.729504 GPRESSAVG: 49467500 54.8866 47.214 -54.4694 43.9873 -34.9551 -11.4963 -57.7557 -12.6667 0.262233 TIMING: 49467500 CPU: 59259.3, 0.00850275/step Wall: 59259.3, 0.00850275/step, 1.2577 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49467500 1897.6629 10193.5935 6920.1620 86.0961 -67555.8643 -798.8070 0.0000 0.0000 21974.7522 -27282.4047 310.5843 -49257.1568 -27112.1198 310.0695 -394.5651 -370.6862 311589.1434 6.3798 6.7313 PRESSURE: 49468000 518.297 -208.751 188.432 -208.751 -124.012 -313.49 188.432 -313.49 163.45 GPRESSURE: 49468000 344.265 -205.55 102.8 -170.686 160.155 -262.3 204.754 -342.89 66.0919 PRESSAVG: 49468000 4.94233 2.04051 -55.8018 2.04051 -6.74727 7.36473 -55.8018 7.36473 -13.1082 GPRESSAVG: 49468000 3.7187 4.43851 -59.06 0.526372 -5.97005 8.33931 -55.9569 7.54589 -12.4655 TIMING: 49468000 CPU: 59263.5, 0.00843887/step Wall: 59263.5, 0.00843887/step, 1.24708 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49468000 1839.8275 10316.0642 6926.7710 87.2593 -67799.5364 -533.2515 0.0000 0.0000 21659.5903 -27503.2757 306.1299 -49162.8660 -27334.7323 308.7063 185.9117 190.1704 311577.9346 -4.9710 -4.9056 PRESSURE: 49468500 -198.606 159.632 -131.923 159.632 121.524 -303.31 -131.923 -303.31 -123.711 GPRESSURE: 49468500 -113.206 214.894 -248.776 292.19 73.1116 -220.706 -84.6067 -334.522 -126.285 PRESSAVG: 49468500 -49.2052 44.5943 -18.6312 44.5943 -7.01077 -33.1016 -18.6312 -33.1016 -5.35258 GPRESSAVG: 49468500 -46.1564 43.8866 -15.4208 43.1649 -6.62608 -32.9759 -18.2767 -35.6855 -4.85416 TIMING: 49468500 CPU: 59267.7, 0.00841661/step Wall: 59267.7, 0.00841661/step, 1.24262 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49468500 1863.7693 10320.5542 6917.0943 70.4080 -67779.7723 -608.7096 0.0000 0.0000 21906.0991 -27310.5569 309.6140 -49216.6560 -27143.7905 308.2440 -66.9309 -55.4599 311106.8471 -20.5228 -19.2122 LDB: ============= START OF LOAD BALANCING ============== 59271.4 LDB: ============== END OF LOAD BALANCING =============== 59271.4 LDB: =============== DONE WITH MIGRATION ================ 59271.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59271.7 LDB: Largest compute 1194 load 0.043558 is 14.5% of average load 0.299547 LDB: Average compute 0.010263 is 3.4% of average load 0.299547 LDB: TIME 59271.7 LOAD: AVG 0.299547 MAX 0.320996 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59271.7 LOAD: AVG 0.299547 MAX 0.320996 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59271.7 LOAD: AVG 0.299547 MAX 0.31531 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59271.7 LDB: =============== DONE WITH MIGRATION ================ 59271.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49469000 -560.815 38.2771 290.68 38.2771 -284.983 273.206 290.68 273.206 -128.935 GPRESSURE: 49469000 -478.145 -62.8532 371.703 -34.0584 -312.294 362.33 361.396 239.282 -125.483 PRESSAVG: 49469000 -40.5717 17.221 -4.98932 17.221 87.9513 -31.0179 -4.98932 -31.0179 9.45505 GPRESSAVG: 49469000 -41.1851 15.6413 -5.6019 18.4064 88.392 -30.6899 -5.50996 -32.5513 8.86914 TIMING: 49469000 CPU: 59271.9, 0.00849578/step Wall: 59271.9, 0.00849578/step, 1.25313 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49469000 1840.5306 10348.4388 6958.4009 91.4259 -67500.8078 -810.8840 0.0000 0.0000 21941.5670 -27131.3286 310.1153 -49072.8956 -26953.2616 309.7717 -324.9108 -305.3073 311673.5964 18.9449 18.6920 PRESSURE: 49469500 -544.618 132.595 252.976 132.595 -23.9871 -183.236 252.976 -183.236 -267.08 GPRESSURE: 49469500 -412.697 261.063 327.302 0.866671 -93.1774 -187.121 370.122 -265.391 -212.048 PRESSAVG: 49469500 40.5346 40.9666 21.5928 40.9666 -8.15627 -88.0111 21.5928 -88.0111 4.20305 GPRESSAVG: 49469500 41.2407 41.5488 21.2816 38.712 -8.6228 -85.564 19.9455 -86.6626 4.55153 TIMING: 49469500 CPU: 59276.2, 0.0084381/step Wall: 59276.2, 0.0084381/step, 1.24345 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49469500 1853.8875 10418.1958 6913.6692 81.6414 -67713.1469 -753.8097 0.0000 0.0000 22011.8872 -27187.6755 311.1091 -49199.5627 -27011.4031 310.1781 -278.5616 -239.3076 310276.9756 12.1938 12.3898 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 282.442 77.0021 -745.528 77.0021 126.73 -73.1055 -745.528 -73.1055 -324.357 GPRESSURE: 49470000 321.644 -19.6585 -887.665 62.746 116.773 86.1402 -490.427 66.1417 -327.392 PRESSAVG: 49470000 29.119 -19.9598 8.50535 -19.9598 50.5579 -33.1423 8.50535 -33.1423 25.2851 GPRESSAVG: 49470000 28.5692 -18.1912 8.54638 -21.2771 52.782 -33.052 8.16968 -34.6785 25.7666 TIMING: 49470000 CPU: 59280.4, 0.00848184/step Wall: 59280.4, 0.00848184/step, 1.24872 hours remaining, 3882.019531 MB of memory 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 1902.6358 10273.3187 6901.8454 81.2371 -67716.3561 -681.3708 0.0000 0.0000 21965.7252 -27272.9647 310.4567 -49238.6899 -27090.8797 310.0075 28.2718 37.0082 311183.1422 34.9873 35.7060 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49470000 LDB: ============= START OF LOAD BALANCING ============== 59284.9 LDB: ============== END OF LOAD BALANCING =============== 59284.9 LDB: =============== DONE WITH MIGRATION ================ 59284.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59285.2 LDB: Largest compute 1194 load 0.042938 is 14.3% of average load 0.299226 LDB: Average compute 0.010198 is 3.4% of average load 0.299226 LDB: TIME 59285.2 LOAD: AVG 0.299226 MAX 0.322979 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59285.2 LOAD: AVG 0.299226 MAX 0.322979 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59285.2 LOAD: AVG 0.299226 MAX 0.315007 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59285.2 LDB: =============== DONE WITH MIGRATION ================ 59285.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49470500 -85.5563 22.8384 33.4133 22.8384 -192.956 -95.4054 33.4133 -95.4054 206.911 GPRESSURE: 49470500 15.2187 52.6602 12.4219 169.546 -258.946 -144.04 -204.615 -175.695 204.197 PRESSAVG: 49470500 19.4259 -50.4342 69.016 -50.4342 -4.09643 3.65751 69.016 3.65751 -19.6736 GPRESSAVG: 49470500 18.3904 -50.6646 68.1801 -48.5461 -3.27841 2.12284 68.1982 4.81519 -21.5229 TIMING: 49470500 CPU: 59284.6, 0.00841675/step Wall: 59284.6, 0.00841675/step, 1.23796 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49470500 1862.8518 10249.9815 7009.0518 86.2915 -67865.0425 -667.2140 0.0000 0.0000 22114.1484 -27209.9315 312.5545 -49324.0799 -27049.6763 309.6940 -23.8673 -13.1766 311514.3487 -1.4480 -2.1370 PRESSURE: 49471000 454.759 -92.8715 292.451 -92.8715 -693.295 -145.886 292.451 -145.886 -84.4457 GPRESSURE: 49471000 497.261 -97.3511 351.554 -86.4853 -519.73 19.35 50.5383 -114.845 -170.773 PRESSAVG: 49471000 28.3096 32.0103 75.0718 32.0103 5.52406 -34.8094 75.0718 -34.8094 4.23817 GPRESSAVG: 49471000 29.2587 31.356 76.4361 29.7149 6.42614 -34.4673 73.5411 -34.0313 3.17013 TIMING: 49471000 CPU: 59288.8, 0.00838409/step Wall: 59288.8, 0.0083841/step, 1.232 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49471000 1876.6179 10400.8429 6932.4330 77.7846 -67615.5953 -626.5913 0.0000 0.0000 21786.4940 -27168.0139 307.9235 -48954.5080 -26999.1201 310.3566 -107.6603 -64.4139 311653.3421 12.6906 12.9516 PRESSURE: 49471500 88.8669 -149.269 218.328 -149.269 -296.891 -251.21 218.328 -251.21 -209.28 GPRESSURE: 49471500 87.7615 147.831 187.782 -228.721 -136.572 -87.2867 361.188 -374.914 -286.885 PRESSAVG: 49471500 37.9884 3.75928 47.7004 3.75928 -77.1444 -16.7506 47.7004 -16.7506 -14.4508 GPRESSAVG: 49471500 36.4241 2.76699 45.5892 1.45921 -76.3469 -16.4684 47.4525 -17.0703 -14.8265 TIMING: 49471500 CPU: 59293, 0.00840722/step Wall: 59293, 0.00840722/step, 1.23423 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49471500 1909.5762 10363.4298 6883.6414 78.1152 -67655.0552 -570.7830 0.0000 0.0000 22067.8676 -26923.2079 311.9004 -48991.0755 -26741.4796 311.6549 -139.1014 -111.8985 311719.7375 -17.8689 -18.2498 LDB: ============= START OF LOAD BALANCING ============== 59298.4 LDB: ============== END OF LOAD BALANCING =============== 59298.4 LDB: =============== DONE WITH MIGRATION ================ 59298.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59298.7 LDB: Largest compute 98 load 0.041977 is 14.0% of average load 0.299390 LDB: Average compute 0.010225 is 3.4% of average load 0.299390 LDB: TIME 59298.7 LOAD: AVG 0.29939 MAX 0.322679 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59298.7 LOAD: AVG 0.29939 MAX 0.322679 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59298.7 LOAD: AVG 0.29939 MAX 0.315667 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59298.7 LDB: =============== DONE WITH MIGRATION ================ 59298.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49472000 -525.366 614.014 118.251 614.014 -191.4 -39.5062 118.251 -39.5062 446.826 GPRESSURE: 49472000 -361.45 659.023 0.0170831 505.603 -173.988 -67.2404 224.239 -155.543 341.399 PRESSAVG: 49472000 16.6196 103.35 60.574 103.35 -40.3915 -84.0955 60.574 -84.0955 -2.84894 GPRESSAVG: 49472000 21.286 103.221 60.4413 104.4 -41.9026 -85.9844 60.516 -85.3511 -4.79284 TIMING: 49472000 CPU: 59297.2, 0.00845267/step Wall: 59297.2, 0.00845268/step, 1.23973 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49472000 1874.0686 10299.1902 6913.0806 85.2158 -67905.7351 -458.4518 0.0000 0.0000 21989.7265 -27202.9051 310.7959 -49192.6316 -27032.4521 310.1886 -89.9802 -64.6794 312091.1484 -8.8736 -8.4698 PRESSURE: 49472500 -202.604 -49.1729 96.6084 -49.1729 90.6111 -208.316 96.6084 -208.316 -226.645 GPRESSURE: 49472500 -130.965 -227.68 130.634 -192.381 -82.6158 -36.8996 -61.5388 42.3969 -174.578 PRESSAVG: 49472500 18.4236 12.3162 -22.7825 12.3162 -33.2027 -1.66858 -22.7825 -1.66858 33.2463 GPRESSAVG: 49472500 17.6774 12.2752 -24.101 10.2987 -33.5382 -0.631123 -21.9331 -0.202693 33.3262 TIMING: 49472500 CPU: 59301.5, 0.00841954/step Wall: 59301.5, 0.00841954/step, 1.2337 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49472500 1891.2308 10316.7040 6932.2584 78.7273 -67906.6387 -567.2455 0.0000 0.0000 21887.8033 -27367.1603 309.3554 -49254.9636 -27194.4021 310.6505 -112.8792 -129.3864 310506.7813 6.1557 5.8218 PRESSURE: 49473000 -575.321 148.418 239.911 148.418 188.605 -229.056 239.911 -229.056 -30.4183 GPRESSURE: 49473000 -310.138 208.146 228.63 200.06 56.6939 -269.103 450.771 -293.165 -50.5709 PRESSAVG: 49473000 -1.12373 -84.1019 59.8785 -84.1019 -12.8282 -23.3988 59.8785 -23.3988 2.75139 GPRESSAVG: 49473000 -0.42699 -84.2516 59.509 -83.4654 -11.2821 -22.5131 57.2951 -22.2977 3.31905 TIMING: 49473000 CPU: 59305.6, 0.00838767/step Wall: 59305.6, 0.00838767/step, 1.22786 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49473000 1929.3830 10345.4322 6921.3182 79.0277 -67806.9424 -645.6684 0.0000 0.0000 21927.2620 -27250.1876 309.9131 -49177.4497 -27077.0379 309.9328 -139.0447 -101.3384 310289.1852 -3.7335 -2.7967 PRESSURE: 49473500 -196.283 -71.1779 72.7057 -71.1779 308.315 -258.429 72.7057 -258.429 364.107 GPRESSURE: 49473500 -142.922 24.8128 129.608 -140.57 312.879 -146.594 -54.1325 -110.694 351.47 PRESSAVG: 49473500 -47.9215 72.5259 53.9684 72.5259 5.25022 34.1046 53.9684 34.1046 22.0764 GPRESSAVG: 49473500 -46.9582 71.3095 55.9618 72.0215 5.02284 34.7359 52.1999 32.9305 22.054 TIMING: 49473500 CPU: 59309.9, 0.00843543/step Wall: 59309.9, 0.00843543/step, 1.23368 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49473500 1906.0075 10289.7307 6935.8243 83.2816 -67528.0533 -644.8328 0.0000 0.0000 21895.4739 -27062.5681 309.4638 -48958.0420 -26889.5047 310.6926 158.7131 173.8088 311168.8537 -6.8650 -6.6271 LDB: ============= START OF LOAD BALANCING ============== 59311.8 LDB: ============== END OF LOAD BALANCING =============== 59311.8 LDB: =============== DONE WITH MIGRATION ================ 59311.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59312.2 LDB: Largest compute 130 load 0.042122 is 14.0% of average load 0.300041 LDB: Average compute 0.010263 is 3.4% of average load 0.300041 LDB: TIME 59312.2 LOAD: AVG 0.300041 MAX 0.320038 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59312.2 LOAD: AVG 0.300041 MAX 0.320038 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59312.2 LOAD: AVG 0.300041 MAX 0.31608 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59312.2 LDB: =============== DONE WITH MIGRATION ================ 59312.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49474000 290.225 -43.5827 147.753 -43.5827 -771.498 -153.001 147.753 -153.001 563.164 GPRESSURE: 49474000 338.634 -117.49 148.209 27.5113 -678.538 75.9465 251.549 53.0769 476.457 PRESSAVG: 49474000 112.423 -45.4096 -25.2346 -45.4096 -93.9994 40.8393 -25.2346 40.8393 27.5405 GPRESSAVG: 49474000 111.51 -45.0112 -26.7538 -43.4691 -94.1593 41.8866 -27.0703 41.7986 28.9351 TIMING: 49474000 CPU: 59314.1, 0.00844605/step Wall: 59314.1, 0.00844605/step, 1.23406 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49474000 1887.9816 10320.3295 6918.9714 83.7184 -68032.5375 -526.1301 0.0000 0.0000 22041.5954 -27306.0713 311.5290 -49347.6667 -27135.1847 310.9116 27.2972 45.5176 309361.2753 15.3213 15.4287 PRESSURE: 49474500 95.5026 -91.1903 392.615 -91.1903 -308.881 -333.939 392.615 -333.939 -801.415 GPRESSURE: 49474500 -19.5352 -212.659 214.04 -68.906 -187.182 -339.379 442.503 -256.4 -744.787 PRESSAVG: 49474500 23.9918 -13.2612 102.942 -13.2612 29.6037 6.63992 102.942 6.63992 49.9651 GPRESSAVG: 49474500 22.6685 -12.7675 104.235 -13.7079 30.3626 6.05443 103.806 4.00269 48.592 TIMING: 49474500 CPU: 59318.3, 0.00842865/step Wall: 59318.3, 0.00842865/step, 1.23035 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49474500 1858.1893 10338.2639 6908.5520 86.1872 -67869.0365 -724.1643 0.0000 0.0000 22063.0374 -27338.9710 311.8321 -49402.0084 -27166.9425 309.9818 -338.2644 -317.1680 310492.1165 34.5202 33.8743 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 -289.102 55.3395 -2.2259 55.3395 -372.362 108.923 -2.2259 108.923 -340.422 GPRESSURE: 49475000 -251.654 71.4418 -32.6678 264.829 -395.349 200.112 85.7485 45.1992 -309.438 PRESSAVG: 49475000 34.3103 -73.4902 -6.18559 -73.4902 -4.41595 4.76059 -6.18559 4.76059 6.185 GPRESSAVG: 49475000 33.7423 -71.0978 -6.32016 -75.7481 -4.38822 5.68814 -4.45826 3.34199 6.29283 TIMING: 49475000 CPU: 59322.5, 0.00843954/step Wall: 59322.5, 0.00843954/step, 1.23077 hours remaining, 3882.019531 MB of memory 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 1869.5578 10252.1417 6883.9136 88.1149 -67661.2796 -696.5168 0.0000 0.0000 21721.1930 -27542.8754 307.0006 -49264.0684 -27372.0326 308.6396 -333.9618 -318.8134 311919.5924 12.0264 11.8823 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49475000 LDB: ============= START OF LOAD BALANCING ============== 59325.4 LDB: ============== END OF LOAD BALANCING =============== 59325.4 LDB: =============== DONE WITH MIGRATION ================ 59325.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59325.8 LDB: Largest compute 87 load 0.039774 is 13.3% of average load 0.299775 LDB: Average compute 0.010226 is 3.4% of average load 0.299775 LDB: TIME 59325.8 LOAD: AVG 0.299775 MAX 0.324757 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59325.8 LOAD: AVG 0.299775 MAX 0.324757 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59325.8 LOAD: AVG 0.299775 MAX 0.316167 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59325.8 LDB: =============== DONE WITH MIGRATION ================ 59325.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49475500 -949.345 -156.055 140.596 -156.055 356.422 53.3485 140.596 53.3485 -952.4 GPRESSURE: 49475500 -792.613 -162.978 158.695 31.8652 196.045 109.482 188.16 -67.2959 -898.889 PRESSAVG: 49475500 19.9587 -1.65277 5.73679 -1.65277 -2.67446 41.3061 5.73679 41.3061 -31.1626 GPRESSAVG: 49475500 20.378 -0.585403 6.10068 -0.108465 -0.88477 42.5789 3.70425 41.9512 -31.9388 TIMING: 49475500 CPU: 59326.9, 0.008664/step Wall: 59326.9, 0.008664/step, 1.2623 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49475500 1907.0767 10308.6535 6853.1487 88.4527 -67808.3342 -669.8758 0.0000 0.0000 22073.0196 -27247.8587 311.9732 -49320.8783 -27078.1351 309.4992 -515.1077 -498.4858 311758.9160 -4.6261 -4.1485 PRESSURE: 49476000 260.309 226.511 152.247 226.511 -119.852 -47.2544 152.247 -47.2544 124.552 GPRESSURE: 49476000 393.293 141.816 144.157 49.4527 -147.419 -127.066 162.482 271.531 71.0557 PRESSAVG: 49476000 -41.1647 19.6651 44.1565 19.6651 38.9628 37.0696 44.1565 37.0696 15.2077 GPRESSAVG: 49476000 -40.0076 19.5514 44.4421 20.5501 38.835 37.8785 42.7645 35.0645 14.2463 TIMING: 49476000 CPU: 59331.1, 0.00846585/step Wall: 59331.1, 0.00846585/step, 1.23225 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49476000 1874.7497 10281.5511 6840.9859 82.3765 -67765.3754 -619.9892 0.0000 0.0000 21897.9616 -27407.7398 309.4990 -49305.7014 -27241.8162 310.1813 88.3362 105.6435 310030.5816 4.3353 4.3579 PRESSURE: 49476500 158.463 -227.555 -185.659 -227.555 -667.389 589.13 -185.659 589.13 -444.196 GPRESSURE: 49476500 -46.0264 0.710906 -241.21 -257.125 -561.12 631.426 -228.044 536.885 -335.72 PRESSAVG: 49476500 -30.6625 -66.3649 4.83718 -66.3649 39.6079 24.1051 4.83718 24.1051 -23.7129 GPRESSAVG: 49476500 -30.2128 -65.3172 2.70477 -67.3655 38.6461 23.2052 6.17881 25.1219 -23.733 TIMING: 49476500 CPU: 59335.3, 0.00846194/step Wall: 59335.3, 0.00846194/step, 1.23051 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49476500 1906.4200 10384.3444 6902.5910 77.2365 -67753.3464 -922.6676 0.0000 0.0000 21743.8020 -27661.6200 307.3201 -49405.4220 -27492.8189 308.9284 -317.7074 -314.2889 310646.4804 -4.9225 -5.0999 LDB: ============= START OF LOAD BALANCING ============== 59339 LDB: ============== END OF LOAD BALANCING =============== 59339 LDB: =============== DONE WITH MIGRATION ================ 59339 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59339.3 LDB: Largest compute 87 load 0.042880 is 14.2% of average load 0.301721 LDB: Average compute 0.010259 is 3.4% of average load 0.301721 LDB: TIME 59339.3 LOAD: AVG 0.301721 MAX 0.331043 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59339.3 LOAD: AVG 0.301721 MAX 0.331043 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59339.3 LOAD: AVG 0.301721 MAX 0.318187 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59339.3 LDB: =============== DONE WITH MIGRATION ================ 59339.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49477000 -39.9453 72.1291 -84.8069 72.1291 -195.97 -62.0663 -84.8069 -62.0663 93.9438 GPRESSURE: 49477000 -108.291 172.463 86.0389 141.549 -103.157 -8.81269 -87.9563 -85.0293 119.344 PRESSAVG: 49477000 11.9711 -101.946 1.39561 -101.946 -17.1456 31.1573 1.39561 31.1573 26.3424 GPRESSAVG: 49477000 12.1922 -101.865 2.26986 -101.238 -16.1512 32.6613 1.49632 30.1353 23.7529 TIMING: 49477000 CPU: 59339.6, 0.00852006/step Wall: 59339.6, 0.00852006/step, 1.23777 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49477000 1864.1530 10257.9853 6837.3410 89.2683 -68023.2258 -524.2371 0.0000 0.0000 21943.0056 -27555.7097 310.1356 -49498.7153 -27374.7290 309.2479 -47.3238 -30.7010 311514.8899 7.0560 6.5979 PRESSURE: 49477500 -82.4655 231.604 106.371 231.604 107.399 15.7452 106.371 15.7452 110.671 GPRESSURE: 49477500 -178.3 149.769 159.409 271.815 264.933 61.3892 -64.7478 28.9011 70.9261 PRESSAVG: 49477500 -90.8297 -21.5885 -9.04174 -21.5885 79.1681 -0.873332 -9.04174 -0.873332 -2.4885 GPRESSAVG: 49477500 -91.8888 -22.7427 -10.6505 -22.984 80.5648 -1.56319 -9.79034 1.35986 -2.76228 TIMING: 49477500 CPU: 59343.8, 0.00842035/step Wall: 59343.8, 0.00842035/step, 1.22212 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49477500 1861.0599 10275.4842 6919.3653 83.6166 -67804.7397 -652.7450 0.0000 0.0000 21984.5751 -27333.3836 310.7231 -49317.9587 -27157.3308 310.2966 45.2015 52.5196 311090.3963 -4.7167 -4.6954 PRESSURE: 49478000 -641.4 -366.486 -28.7339 -366.486 -666.184 449.945 -28.7339 449.945 -385.71 GPRESSURE: 49478000 -466.058 -460.481 -87.6325 -539.47 -698.914 469.146 -241.364 362.65 -449.043 PRESSAVG: 49478000 -49.3687 -31.0999 -0.515737 -31.0999 48.8712 81.5197 -0.515737 81.5197 -18.7284 GPRESSAVG: 49478000 -50.1611 -29.7728 1.97287 -31.0881 48.6847 82.4511 -2.80183 79.758 -18.8614 TIMING: 49478000 CPU: 59348, 0.00838483/step Wall: 59348, 0.00838483/step, 1.2158 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49478000 1897.7216 10295.3429 6869.9937 78.8273 -67318.7916 -1003.2748 0.0000 0.0000 21772.3536 -27407.8272 307.7237 -49180.1808 -27242.0618 310.7782 -564.4315 -538.0048 311215.8556 -6.4086 -6.7792 LDB: ============= START OF LOAD BALANCING ============== 59352.5 LDB: ============== END OF LOAD BALANCING =============== 59352.5 LDB: =============== DONE WITH MIGRATION ================ 59352.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59352.8 LDB: Largest compute 1106 load 0.043691 is 14.5% of average load 0.300514 LDB: Average compute 0.010267 is 3.4% of average load 0.300514 LDB: TIME 59352.8 LOAD: AVG 0.300514 MAX 0.327047 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59352.8 LOAD: AVG 0.300514 MAX 0.327047 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59352.8 LOAD: AVG 0.300514 MAX 0.316775 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59352.8 LDB: =============== DONE WITH MIGRATION ================ 59352.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49478500 -2.39446 16.3234 709.335 16.3234 586.669 -309.034 709.335 -309.034 67.2132 GPRESSURE: 49478500 67.1751 -137.448 564.089 2.59071 538.042 -130.764 828.652 -394.81 228.735 PRESSAVG: 49478500 3.00366 -15.8829 32.6994 -15.8829 12.1779 89.5698 32.6994 89.5698 -14.2162 GPRESSAVG: 49478500 0.074824 -15.4748 31.7279 -16.0696 10.3657 89.3755 32.4915 89.1291 -12.6905 TIMING: 49478500 CPU: 59352.2, 0.00845357/step Wall: 59352.2, 0.00845357/step, 1.22459 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49478500 1855.5626 10309.0200 6833.6631 75.6383 -67713.3328 -729.8311 0.0000 0.0000 21918.0240 -27451.2559 309.7825 -49369.2799 -27276.6017 310.3560 217.1625 277.9840 310027.1342 0.3218 -0.7500 PRESSURE: 49479000 284.587 -135.974 35.4115 -135.974 -131.192 -269.483 35.4115 -269.483 -218.119 GPRESSURE: 49479000 212.679 -59.5261 126.4 -50.0257 11.5649 -112.953 -35.1581 -139.332 -123.083 PRESSAVG: 49479000 -11.979 7.6972 -59.856 7.6972 -11.6404 66.2351 -59.856 66.2351 -5.72372 GPRESSAVG: 49479000 -13.4255 6.67046 -60.2966 7.04679 -12.2952 67.2922 -59.8106 65.8444 -6.18022 TIMING: 49479000 CPU: 59356.4, 0.008387/step Wall: 59356.4, 0.008387/step, 1.21379 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49479000 1896.5045 10261.5343 6834.2426 93.3645 -67905.6215 -709.1785 0.0000 0.0000 21786.5212 -27742.6330 307.9239 -49529.1542 -27562.8432 309.1122 -21.5746 33.7204 311433.5020 -9.7810 -10.6337 PRESSURE: 49479500 -342.764 -85.9311 -331.085 -85.9311 -292.954 -6.40946 -331.085 -6.40946 -99.2408 GPRESSURE: 49479500 -377.033 72.9868 -351.35 -113.004 -241.085 -46.9407 -203.803 85.5797 -122.558 PRESSAVG: 49479500 -19.0556 8.95682 -62.8423 8.95682 64.1165 17.0124 -62.8423 17.0124 -8.0431 GPRESSAVG: 49479500 -22.4303 7.74767 -61.5016 11.0683 63.4433 16.2826 -62.9183 15.4109 -9.21751 TIMING: 49479500 CPU: 59360.6, 0.00843246/step Wall: 59360.6, 0.00843246/step, 1.21919 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49479500 1874.7965 10279.1136 6918.0228 85.1648 -67807.8585 -771.2070 0.0000 0.0000 21876.7856 -27545.1821 309.1997 -49421.9677 -27363.5005 308.6280 -244.9863 -246.8923 311044.2104 12.3393 10.5985 LDB: ============= START OF LOAD BALANCING ============== 59366 LDB: ============== END OF LOAD BALANCING =============== 59366 LDB: =============== DONE WITH MIGRATION ================ 59366 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59366.3 LDB: Largest compute 388 load 0.039475 is 13.1% of average load 0.300572 LDB: Average compute 0.010255 is 3.4% of average load 0.300572 LDB: TIME 59366.3 LOAD: AVG 0.300572 MAX 0.336297 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59366.3 LOAD: AVG 0.300572 MAX 0.336297 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59366.3 LOAD: AVG 0.300572 MAX 0.31685 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59366.3 LDB: =============== DONE WITH MIGRATION ================ 59366.3 Info: useSync: 1 useProxySync: 0 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 7.46837 263.675 -145.499 263.675 -271.504 -45.4005 -145.499 -45.4005 -439.119 GPRESSURE: 49480000 68.9516 280.616 -220.417 142.658 -223.66 -131.751 -117.069 -101.018 -516.601 PRESSAVG: 49480000 -46.7095 -28.7444 -76.2961 -28.7444 -13.0763 -29.4376 -76.2961 -29.4376 -10.7238 GPRESSAVG: 49480000 -46.1495 -26.9943 -78.1752 -27.3683 -13.0155 -30.184 -74.7622 -29.9353 -11.6113 TIMING: 49480000 CPU: 59364.9, 0.00848894/step Wall: 59364.9, 0.00848894/step, 1.22618 hours remaining, 3882.019531 MB of memory 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 1875.2761 10249.5677 6872.5865 85.7409 -67869.2423 -532.0359 0.0000 0.0000 21804.6957 -27513.4113 308.1808 -49318.1070 -27340.4262 308.7155 -234.3850 -223.7699 311385.5243 -23.5032 -23.5921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49480000 PRESSURE: 49480500 36.3389 65.5251 206.74 65.5251 103.473 69.8489 206.74 69.8489 -719.322 GPRESSURE: 49480500 57.463 -43.5782 118.421 96.6996 4.52484 -29.7758 222.105 -79.8756 -607.23 PRESSAVG: 49480500 11.0226 -28.8158 -71.8216 -28.8158 -14.4581 -15.5217 -71.8216 -15.5217 -9.37236 GPRESSAVG: 49480500 8.73951 -28.5824 -72.2984 -30.2755 -13.8481 -13.6879 -72.1271 -15.5122 -8.8675 TIMING: 49480500 CPU: 59369.1, 0.00839386/step Wall: 59369.1, 0.00839386/step, 1.21128 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49480500 1873.9428 10372.1723 6921.5024 90.4971 -67754.0728 -730.7943 0.0000 0.0000 21973.3976 -27253.3548 310.5651 -49226.7523 -27080.7267 308.8833 -193.1700 -181.7473 311929.5340 -4.2693 -4.6587 PRESSURE: 49481000 455.919 -311.726 387.398 -311.726 271.532 46.0108 387.398 46.0108 919.778 GPRESSURE: 49481000 375.018 -218.849 233.009 -376.356 402.72 72.6984 455.327 0.0773329 916.725 PRESSAVG: 49481000 29.7133 37.3965 6.95377 37.3965 -10.6404 -20.9321 6.95377 -20.9321 0.296307 GPRESSAVG: 49481000 27.8735 38.4873 7.19865 35.4628 -13.1831 -21.6903 6.3718 -20.8963 0.973415 TIMING: 49481000 CPU: 59373.3, 0.00840771/step Wall: 59373.3, 0.00840771/step, 1.21211 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49481000 1842.6577 10364.9196 6895.1625 83.5108 -68115.9110 -409.2137 0.0000 0.0000 22042.1658 -27296.7081 311.5371 -49338.8739 -27128.8440 309.2868 549.0763 564.8211 311501.0925 6.4564 5.2213 PRESSURE: 49481500 180.849 -112.464 -157.887 -112.464 -660.569 76.4072 -157.887 76.4072 -228.38 GPRESSURE: 49481500 199.791 7.06444 -126.554 -269.446 -672.336 214.117 -133.511 206.837 -210.226 PRESSAVG: 49481500 -13.953 -1.1606 67.7284 -1.1606 -78.8057 0.352356 67.7284 0.352356 4.65871 GPRESSAVG: 49481500 -12.2913 0.389439 68.2707 0.26875 -76.9834 -0.632858 66.6549 0.810121 3.77073 TIMING: 49481500 CPU: 59377.5, 0.0084049/step Wall: 59377.5, 0.0084049/step, 1.21054 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49481500 1892.5055 10173.8245 6860.6812 84.9438 -68194.2813 -311.9593 0.0000 0.0000 22035.2104 -27459.0752 311.4388 -49494.2855 -27280.9637 309.0052 -236.0334 -227.5903 311819.6919 -29.3667 -28.5013 LDB: ============= START OF LOAD BALANCING ============== 59379.4 LDB: ============== END OF LOAD BALANCING =============== 59379.4 LDB: =============== DONE WITH MIGRATION ================ 59379.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59379.8 LDB: Largest compute 89 load 0.041074 is 13.7% of average load 0.299420 LDB: Average compute 0.010210 is 3.4% of average load 0.299420 LDB: TIME 59379.8 LOAD: AVG 0.29942 MAX 0.324885 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59379.8 LOAD: AVG 0.29942 MAX 0.324885 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59379.8 LOAD: AVG 0.29942 MAX 0.315871 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59379.8 LDB: =============== DONE WITH MIGRATION ================ 59379.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49482000 544.92 -168.583 434.142 -168.583 186.557 27.1009 434.142 27.1009 198.379 GPRESSURE: 49482000 544.663 131.981 447.273 -150.37 384.238 -3.90435 253.439 -28.7316 135.49 PRESSAVG: 49482000 36.969 50.0156 43.938 50.0156 -5.87413 73.4805 43.938 73.4805 34.7671 GPRESSAVG: 49482000 37.8243 49.5033 40.8228 49.5378 -6.05923 71.6168 46.1626 74.7827 33.5112 TIMING: 49482000 CPU: 59381.7, 0.00845337/step Wall: 59381.7, 0.00845336/step, 1.21635 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49482000 1891.9742 10322.5976 6945.0064 82.3180 -67503.5103 -703.1908 0.0000 0.0000 21717.0540 -27247.7509 306.9421 -48964.8049 -27079.6193 309.3982 309.9520 354.7969 310123.1987 21.9540 21.7588 PRESSURE: 49482500 406.975 -75.4008 -391.504 -75.4008 4.25307 100.179 -391.504 100.179 -94.3032 GPRESSURE: 49482500 541.352 -139.245 -476.464 -188.086 14.572 105.699 -466.539 20.2655 -193.124 PRESSAVG: 49482500 30.0344 55.1894 15.6916 55.1894 -35.9121 25.1983 15.6916 25.1983 36.0174 GPRESSAVG: 49482500 30.5167 53.2363 16.0791 53.0344 -35.42 26.8518 15.7652 21.6074 37.1657 TIMING: 49482500 CPU: 59385.9, 0.00841504/step Wall: 59385.9, 0.00841504/step, 1.20966 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49482500 1858.2638 10398.8276 6852.5999 96.6677 -67944.3651 -580.4020 0.0000 0.0000 21936.3790 -27382.0291 310.0419 -49318.4081 -27202.1710 309.7451 105.6417 120.9334 309986.0965 10.0466 10.7541 PRESSURE: 49483000 371.482 -217.085 -320.228 -217.085 662.888 -293.228 -320.228 -293.228 -328.461 GPRESSURE: 49483000 327.556 -15.4836 -209.642 25.9021 623.834 -216.896 -452.372 -311.485 -217.026 PRESSAVG: 49483000 -1.5222 64.0464 -30.2813 64.0464 55.0353 -9.0734 -30.2813 -9.0734 8.93314 GPRESSAVG: 49483000 -2.78102 64.0612 -30.1047 65.4838 53.5254 -7.62848 -31.7578 -6.50591 8.5043 TIMING: 49483000 CPU: 59390.1, 0.00837645/step Wall: 59390.1, 0.00837645/step, 1.20295 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49483000 1852.1076 10411.5547 6923.9948 81.8867 -67593.1346 -759.4229 0.0000 0.0000 21845.9201 -27237.0935 308.7634 -49083.0136 -27053.2616 309.5514 235.3031 244.7882 309878.3123 20.8154 19.7495 LDB: ============= START OF LOAD BALANCING ============== 59392.9 LDB: ============== END OF LOAD BALANCING =============== 59392.9 LDB: =============== DONE WITH MIGRATION ================ 59392.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59393.2 LDB: Largest compute 145 load 0.040743 is 13.6% of average load 0.299522 LDB: Average compute 0.010232 is 3.4% of average load 0.299522 LDB: TIME 59393.2 LOAD: AVG 0.299522 MAX 0.324616 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59393.2 LOAD: AVG 0.299522 MAX 0.324616 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59393.2 LOAD: AVG 0.299522 MAX 0.315198 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59393.2 LDB: =============== DONE WITH MIGRATION ================ 59393.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49483500 -91.7718 4.70973 295.833 4.70973 -200.397 240.218 295.833 240.218 531.902 GPRESSURE: 49483500 86.5287 -14.7774 291.554 96.4597 -248.68 166.87 64.0304 123.921 515.923 PRESSAVG: 49483500 -4.88774 36.6372 -54.236 36.6372 26.8369 -5.71064 -54.236 -5.71064 -17.8348 GPRESSAVG: 49483500 -3.89107 37.4825 -54.6849 38.0608 27.4572 -6.93571 -54.0206 -5.04917 -16.7238 TIMING: 49483500 CPU: 59394.3, 0.00844229/step Wall: 59394.3, 0.00844229/step, 1.21123 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49483500 1839.1886 10288.2503 6886.6930 82.0602 -67440.8984 -689.6838 0.0000 0.0000 21899.4206 -27134.9693 309.5196 -49034.3899 -26965.4069 310.3383 79.9111 117.9239 310818.5632 1.3715 2.2808 PRESSURE: 49484000 -720.78 273.908 -74.8564 273.908 -636.252 -131.727 -74.8564 -131.727 -623.124 GPRESSURE: 49484000 -658.581 358.513 90.3097 278.301 -556.557 -110.321 -163.062 7.65171 -718.913 PRESSAVG: 49484000 35.7439 -11.6 5.87201 -11.6 -26.5726 -15.2845 5.87201 -15.2845 37.4731 GPRESSAVG: 49484000 35.2767 -9.25944 7.05154 -11.8094 -25.8932 -14.4431 3.99165 -15.1648 38.123 TIMING: 49484000 CPU: 59398.5, 0.00840451/step Wall: 59398.5, 0.00840451/step, 1.20465 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49484000 1869.5495 10341.4107 6875.9429 82.6756 -67511.3927 -726.7949 0.0000 0.0000 21874.1517 -27194.4574 309.1624 -49068.6090 -27029.9024 310.1512 -660.0519 -644.6835 311442.2734 15.5481 15.8355 PRESSURE: 49484500 -58.647 113.434 92.9806 113.434 577.656 -345.947 92.9806 -345.947 151.981 GPRESSURE: 49484500 121.509 62.1378 -36.5209 100.316 492.775 -296.832 179.94 -290.061 99.6813 PRESSAVG: 49484500 33.045 58.4205 -33.2602 58.4205 -1.18714 -3.82686 -33.2602 -3.82686 27.1807 GPRESSAVG: 49484500 33.5309 57.2592 -34.3893 57.5493 -3.12603 -2.9599 -35.5861 -5.29819 27.8697 TIMING: 49484500 CPU: 59402.7, 0.00841643/step Wall: 59402.7, 0.00841643/step, 1.20519 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49484500 1868.0581 10270.3849 6907.5523 82.9863 -67551.2949 -564.1437 0.0000 0.0000 22004.2057 -26982.2513 311.0006 -48986.4570 -26808.8225 310.4972 223.6633 237.9886 311695.7317 19.6795 19.4248 LDB: ============= START OF LOAD BALANCING ============== 59406.4 LDB: ============== END OF LOAD BALANCING =============== 59406.4 LDB: =============== DONE WITH MIGRATION ================ 59406.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59406.7 LDB: Largest compute 1378 load 0.042520 is 14.1% of average load 0.300570 LDB: Average compute 0.010241 is 3.4% of average load 0.300570 LDB: TIME 59406.7 LOAD: AVG 0.30057 MAX 0.323078 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59406.7 LOAD: AVG 0.30057 MAX 0.323078 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59406.7 LOAD: AVG 0.30057 MAX 0.31705 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59406.7 LDB: =============== DONE WITH MIGRATION ================ 59406.7 Info: useSync: 1 useProxySync: 0 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 444.838 -467.108 -70.8753 -467.108 -253.937 14.9149 -70.8753 14.9149 -667.627 GPRESSURE: 49485000 453.713 -605.677 -277.575 -511.169 -9.37514 -13.7624 -31.5546 136.416 -837.721 PRESSAVG: 49485000 -3.80696 58.3513 -15.0783 58.3513 9.93593 -61.5786 -15.0783 -61.5786 -20.9122 GPRESSAVG: 49485000 -4.80643 59.7563 -15.1439 55.8685 10.8741 -63.1893 -14.3049 -59.3539 -20.1333 TIMING: 49485000 CPU: 59407, 0.00847254/step Wall: 59407, 0.00847254/step, 1.21204 hours remaining, 3882.019531 MB of memory 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 1961.5885 10334.3484 6910.8055 84.4741 -67599.8613 -672.5294 0.0000 0.0000 22158.2046 -26822.9697 313.1771 -48981.1743 -26656.8539 311.0618 -158.9088 -131.1276 312953.5023 -4.9277 -4.6886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49485000 PRESSURE: 49485500 -127.042 -270.498 -37.823 -270.498 318.844 37.8975 -37.823 37.8975 123.867 GPRESSURE: 49485500 -44.8767 -275.418 238.683 -224.821 208.154 53.0556 -45.0935 249.483 284.858 PRESSAVG: 49485500 -6.45783 -1.13906 7.4221 -1.13906 15.3755 -27.8575 7.4221 -27.8575 -14.0374 GPRESSAVG: 49485500 -5.55026 -3.33633 7.40001 1.58944 12.7619 -27.6226 7.17772 -27.6324 -14.6904 TIMING: 49485500 CPU: 59411.2, 0.00840359/step Wall: 59411.2, 0.00840359/step, 1.20101 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49485500 1908.5642 10332.2805 6880.1973 90.9519 -67725.3122 -538.7802 0.0000 0.0000 21894.8149 -27157.2837 309.4545 -49052.0985 -26996.0932 311.6571 105.2230 149.3787 310088.9697 -1.7066 -2.4929 PRESSURE: 49486000 316.503 -387.615 -40.1853 -387.615 -135.608 -129.524 -40.1853 -129.524 31.0536 GPRESSURE: 49486000 197.139 -500.847 -122.367 -318.542 49.5624 -96.2988 161.872 -182.759 116.203 PRESSAVG: 49486000 -13.0657 12.8989 -15.9979 12.8989 -13.5832 2.60608 -15.9979 2.60608 4.0501 GPRESSAVG: 49486000 -12.4431 12.3798 -18.151 12.7067 -14.4451 3.91091 -14.6237 3.57483 3.62087 TIMING: 49486000 CPU: 59415.4, 0.00849839/step Wall: 59415.4, 0.00849839/step, 1.21338 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49486000 1855.1383 10369.8847 6853.3656 87.1741 -67383.7963 -876.8801 0.0000 0.0000 21995.6581 -27099.4555 310.8798 -49095.1136 -26926.3451 311.0295 70.6494 120.9683 311562.1323 -7.5329 -7.7558 LDB: ============= START OF LOAD BALANCING ============== 59419.9 LDB: ============== END OF LOAD BALANCING =============== 59419.9 LDB: =============== DONE WITH MIGRATION ================ 59419.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59420.3 LDB: Largest compute 1194 load 0.041604 is 13.9% of average load 0.300078 LDB: Average compute 0.010259 is 3.4% of average load 0.300078 LDB: TIME 59420.3 LOAD: AVG 0.300078 MAX 0.323402 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59420.3 LOAD: AVG 0.300078 MAX 0.323402 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59420.3 LOAD: AVG 0.300078 MAX 0.316528 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59420.3 LDB: =============== DONE WITH MIGRATION ================ 59420.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49486500 160.965 268.172 344.842 268.172 444.122 257.573 344.842 257.573 204.15 GPRESSURE: 49486500 187.382 198.448 202.658 -6.80347 640.386 302.671 269.618 403.148 128.645 PRESSAVG: 49486500 -45.4639 -19.8431 4.90695 -19.8431 36.5892 -17.2176 4.90695 -17.2176 -25.982 GPRESSAVG: 49486500 -47.628 -20.284 5.6447 -18.074 35.164 -17.5526 5.36143 -14.7184 -24.8225 TIMING: 49486500 CPU: 59419.7, 0.00850967/step Wall: 59419.7, 0.00850966/step, 1.21381 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49486500 1917.5299 10296.4665 6888.2517 79.0243 -67832.0266 -527.9079 0.0000 0.0000 22031.9592 -27146.7028 311.3928 -49178.6620 -26971.4966 310.6722 269.7456 318.8043 309442.5750 -11.6189 -12.4288 PRESSURE: 49487000 -84.5999 -14.8403 94.7742 -14.8403 167.996 171.731 94.7742 171.731 -179.403 GPRESSURE: 49487000 70.0898 229.228 198.191 106.015 9.78319 328.516 17.3403 -62.5533 -86.9703 PRESSAVG: 49487000 -32.9256 -37.9174 55.2116 -37.9174 7.27427 10.747 55.2116 10.747 -5.82013 GPRESSAVG: 49487000 -31.3537 -38.2253 57.8698 -38.139 7.70182 13.4643 55.6333 7.21364 -7.61414 TIMING: 49487000 CPU: 59423.9, 0.00842452/step Wall: 59423.9, 0.00842453/step, 1.20049 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49487000 1829.1538 10346.5953 6865.4783 72.9942 -67726.9066 -582.5783 0.0000 0.0000 22038.1556 -27157.1076 311.4804 -49195.2632 -26980.6785 310.9954 -32.0023 -2.3658 311081.9340 -10.4905 -10.4220 PRESSURE: 49487500 303.422 231.08 -48.6121 231.08 470.244 10.5426 -48.6121 10.5426 -136.174 GPRESSURE: 49487500 260.887 20.5949 -37.366 93.7532 419.226 211.665 -160.296 163.072 33.425 PRESSAVG: 49487500 -4.45667 -48.221 -46.8482 -48.221 -1.32536 24.8566 -46.8482 24.8566 -9.6186 GPRESSAVG: 49487500 -3.57031 -46.7678 -46.2099 -49.7451 -1.54143 23.7254 -47.2239 27.2412 -8.2988 TIMING: 49487500 CPU: 59428.1, 0.00842986/step Wall: 59428.1, 0.00842986/step, 1.20008 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49487500 1912.2378 10334.0864 6900.8203 82.9799 -68033.1033 -468.8034 0.0000 0.0000 22170.0599 -27101.7224 313.3447 -49271.7823 -26924.3867 311.3229 212.4972 237.8462 309095.1277 -5.1335 -4.4702 LDB: ============= START OF LOAD BALANCING ============== 59433.4 LDB: ============== END OF LOAD BALANCING =============== 59433.4 LDB: =============== DONE WITH MIGRATION ================ 59433.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59433.8 LDB: Largest compute 1282 load 0.043286 is 14.5% of average load 0.299028 LDB: Average compute 0.010268 is 3.4% of average load 0.299028 LDB: TIME 59433.8 LOAD: AVG 0.299028 MAX 0.324883 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59433.8 LOAD: AVG 0.299028 MAX 0.324883 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59433.8 LOAD: AVG 0.299028 MAX 0.315368 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59433.8 LDB: =============== DONE WITH MIGRATION ================ 59433.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49488000 -186.759 -178.938 38.5905 -178.938 409.276 189.134 38.5905 189.134 -190.152 GPRESSURE: 49488000 -161.006 41.6121 -1.57495 -481.494 284.718 178.318 -135.703 89.7281 -84.2439 PRESSAVG: 49488000 -10.073 -31.3613 28.2084 -31.3613 50.0038 38.5537 28.2084 38.5537 -1.67692 GPRESSAVG: 49488000 -9.81457 -32.7782 26.9917 -31.0497 51.3653 37.1997 28.7467 39.8449 -2.77833 TIMING: 49488000 CPU: 59432.3, 0.00848627/step Wall: 59432.3, 0.00848627/step, 1.20694 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49488000 1891.0682 10359.2318 6885.0538 90.6387 -67763.4523 -670.8745 0.0000 0.0000 21853.0552 -27355.2790 308.8643 -49208.3343 -27186.5488 310.9578 10.7886 13.1560 310396.2671 12.7513 12.9241 PRESSURE: 49488500 151.946 -55.239 47.2461 -55.239 31.3941 -206.68 47.2461 -206.68 -147.787 GPRESSURE: 49488500 97.8148 -93.3604 115.401 -271.578 -69.4806 -362.533 52.3466 -46.9867 28.2917 PRESSAVG: 49488500 -45.8483 49.2727 -23.3833 49.2727 31.7439 -40.5525 -23.3833 -40.5525 -22.3616 GPRESSAVG: 49488500 -44.3076 49.5055 -19.4967 50.5652 30.7978 -41.9971 -21.1681 -42.1291 -23.1478 TIMING: 49488500 CPU: 59436.6, 0.00845245/step Wall: 59436.6, 0.00845245/step, 1.20095 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49488500 1851.8001 10401.6592 6943.8260 105.7680 -67520.1243 -742.1614 0.0000 0.0000 21935.0021 -27024.2302 310.0225 -48959.2323 -26854.9716 310.9876 11.8508 18.8753 310357.3723 -12.1553 -12.2192 PRESSURE: 49489000 293.92 -275.029 34.0488 -275.029 -393.968 259.305 34.0488 259.305 -665.939 GPRESSURE: 49489000 100.565 -292.43 25.1929 -156.883 -295.374 174.61 235.097 107.136 -507.348 PRESSAVG: 49489000 -73.3937 6.1239 -5.48269 6.1239 53.9603 21.117 -5.48269 21.117 -5.05035 GPRESSAVG: 49489000 -75.3373 3.71783 -3.99046 9.19215 52.8453 21.0866 -4.18251 18.1474 -5.24876 TIMING: 49489000 CPU: 59440.8, 0.00843209/step Wall: 59440.8, 0.00843209/step, 1.19689 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49489000 1861.5784 10311.4613 6888.4819 93.3731 -67729.8974 -654.0332 0.0000 0.0000 21819.7795 -27409.2564 308.3940 -49229.0359 -27229.6981 310.1948 -255.3288 -234.0522 310909.7016 -8.1613 -9.2469 PRESSURE: 49489500 -1018.77 -210.649 14.3088 -210.649 -360.68 38.5324 14.3088 38.5324 -462.994 GPRESSURE: 49489500 -943.355 -37.0449 15.9861 -70.2308 -320.173 54.6575 -10.7738 -30.5237 -495.266 PRESSAVG: 49489500 -94.513 4.83978 -2.75277 4.83978 55.0352 -31.2668 -2.75277 -31.2668 -13.7577 GPRESSAVG: 49489500 -92.0741 5.28298 -1.18902 5.02239 53.9271 -31.0637 -5.1742 -30.6841 -14.3953 TIMING: 49489500 CPU: 59445, 0.00849158/step Wall: 59445, 0.00849158/step, 1.20415 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49489500 1957.7743 10358.3769 6882.8908 78.7038 -67818.6769 -667.1083 0.0000 0.0000 21849.0504 -27358.9889 308.8077 -49208.0393 -27185.1501 308.7945 -614.1486 -586.2649 310931.7696 -17.7452 -17.5141 LDB: ============= START OF LOAD BALANCING ============== 59447 LDB: ============== END OF LOAD BALANCING =============== 59447 LDB: =============== DONE WITH MIGRATION ================ 59447 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59447.3 LDB: Largest compute 2882 load 0.043156 is 14.4% of average load 0.300567 LDB: Average compute 0.010238 is 3.4% of average load 0.300567 LDB: TIME 59447.3 LOAD: AVG 0.300567 MAX 0.325157 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59447.3 LOAD: AVG 0.300567 MAX 0.325157 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59447.3 LOAD: AVG 0.300567 MAX 0.316929 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59447.3 LDB: =============== DONE WITH MIGRATION ================ 59447.3 Info: useSync: 1 useProxySync: 0 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 300.071 166.976 -352.554 166.976 78.3204 -210.001 -352.554 -210.001 -198.141 GPRESSURE: 49490000 247.703 27.0292 -366.378 -121.857 166.109 -76.6206 -319.072 -357.301 -183.582 PRESSAVG: 49490000 -46.2081 -83.3509 39.1333 -83.3509 41.4241 30.0901 39.1333 30.0901 28.6022 GPRESSAVG: 49490000 -46.9572 -81.4721 40.1909 -84.52 44.1341 31.4441 41.0766 30.4303 28.7462 TIMING: 49490000 CPU: 59449.3, 0.00851841/step Wall: 59449.3, 0.00851841/step, 1.20677 hours remaining, 3882.019531 MB of memory 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 1923.8144 10415.4097 6875.5739 90.4445 -67826.8230 -713.3861 0.0000 0.0000 21882.2563 -27352.7103 309.2770 -49234.9666 -27181.6969 309.8444 60.0835 76.7434 310432.8333 7.9394 8.6410 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49490000 PRESSURE: 49490500 124.136 134.806 257.286 134.806 -355.403 203.475 257.286 203.475 676.915 GPRESSURE: 49490500 79.0221 109.139 189.112 151.249 -285.42 89.9332 353.341 216.294 689.276 PRESSAVG: 49490500 -39.7746 45.4191 34.0359 45.4191 58.8657 -25.1421 34.0359 -25.1421 1.48833 GPRESSAVG: 49490500 -40.0227 46.5156 34.4211 47.9134 61.6486 -28.2434 34.3181 -24.2706 1.80522 TIMING: 49490500 CPU: 59453.5, 0.00852087/step Wall: 59453.5, 0.00852087/step, 1.20594 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49490500 1859.0287 10475.1945 6890.4396 80.1241 -67753.5868 -646.5067 0.0000 0.0000 22004.2942 -27091.0123 311.0018 -49095.3065 -26919.9155 310.1351 148.5494 160.9593 310628.8117 6.8598 7.8104 PRESSURE: 49491000 -103.48 -301.522 -208.438 -301.522 -136.185 162.491 -208.438 162.491 123.539 GPRESSURE: 49491000 -30.7184 -217.285 -253.615 -368.662 -160.845 339.705 -236.827 202.825 109.347 PRESSAVG: 49491000 -52.4288 31.9441 38.4879 31.9441 52.2785 5.47408 38.4879 5.47408 -3.91946 GPRESSAVG: 49491000 -52.3222 31.3906 38.8421 32.4467 53.6724 5.67817 37.3778 5.72639 -4.81419 TIMING: 49491000 CPU: 59457.8, 0.00851132/step Wall: 59457.8, 0.00851132/step, 1.20341 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49491000 1871.7525 10444.3124 6877.8899 81.8309 -67760.0084 -733.2580 0.0000 0.0000 22023.1724 -27194.3083 311.2686 -49217.4807 -27022.2784 311.2607 -38.7088 -27.4053 309807.0622 -1.3566 -1.1546 LDB: ============= START OF LOAD BALANCING ============== 59460.6 LDB: ============== END OF LOAD BALANCING =============== 59460.6 LDB: =============== DONE WITH MIGRATION ================ 59460.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59461 LDB: Largest compute 140 load 0.043453 is 14.5% of average load 0.299352 LDB: Average compute 0.010266 is 3.4% of average load 0.299352 LDB: TIME 59461 LOAD: AVG 0.299352 MAX 0.327763 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59461 LOAD: AVG 0.299352 MAX 0.327763 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59461 LOAD: AVG 0.299352 MAX 0.315226 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59461 LDB: =============== DONE WITH MIGRATION ================ 59461 Info: useSync: 1 useProxySync: 0 PRESSURE: 49491500 111.31 -8.15985 22.6531 -8.15985 169.912 252.41 22.6531 252.41 910.621 GPRESSURE: 49491500 -82.4538 -69.3114 -122.957 162.341 347.64 211.49 150.648 68.3454 976.366 PRESSAVG: 49491500 0.539394 -15.7359 -0.169973 -15.7359 -2.8211 -23.2728 -0.169973 -23.2728 -3.75159 GPRESSAVG: 49491500 1.6129 -15.9297 0.551437 -16.1113 -2.21437 -23.5607 1.97751 -22.7765 -5.06452 TIMING: 49491500 CPU: 59462.1, 0.00856051/step Wall: 59462.1, 0.00856051/step, 1.20917 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49491500 1879.3968 10362.2494 6861.5813 70.8568 -67963.3999 -556.6963 0.0000 0.0000 21919.7357 -27426.2762 309.8067 -49346.0119 -27245.1066 310.7032 397.2806 413.8507 309885.5911 -2.0111 -1.8887 PRESSURE: 49492000 -421.708 -4.31661 186.429 -4.31661 452.255 -166.999 186.429 -166.999 -622.571 GPRESSURE: 49492000 -401.305 190.59 192.99 174.286 463.115 -158.75 108.121 -213.546 -528.49 PRESSAVG: 49492000 -29.5679 75.1216 148.592 75.1216 12.6962 -62.8166 148.592 -62.8166 -23.3307 GPRESSAVG: 49492000 -29.8355 77.0477 148.445 74.3859 13.1448 -61.7237 145.351 -59.9634 -23.0376 TIMING: 49492000 CPU: 59466.3, 0.00846854/step Wall: 59466.3, 0.00846854/step, 1.19501 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49492000 1891.0988 10360.6448 6860.8233 86.3993 -67747.4476 -783.1996 0.0000 0.0000 21832.3020 -27499.3791 308.5709 -49331.6811 -27333.1552 309.6482 -197.3417 -155.5599 310868.2470 -13.4008 -13.2428 PRESSURE: 49492500 -262.074 -27.2678 121.554 -27.2678 -62.3876 -485.231 121.554 -485.231 307.829 GPRESSURE: 49492500 -171.752 -70.6711 138.086 27.4128 50.0234 -496.288 48.5994 -162.194 294.009 PRESSAVG: 49492500 -17.3438 35.2192 22.813 35.2192 35.1056 -55.3887 22.813 -55.3887 -14.3026 GPRESSAVG: 49492500 -15.8801 35.4672 22.9438 33.8897 34.5449 -57.3295 22.8317 -52.521 -12.1885 TIMING: 49492500 CPU: 59470.6, 0.00852726/step Wall: 59470.6, 0.00852726/step, 1.20211 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49492500 1891.8892 10316.9807 6883.9688 87.7181 -67697.9649 -738.4221 0.0000 0.0000 21731.8129 -27524.0174 307.1507 -49255.8303 -27353.8543 308.8662 -5.5443 57.4268 310668.3535 1.1531 2.1588 LDB: ============= START OF LOAD BALANCING ============== 59474.2 LDB: ============== END OF LOAD BALANCING =============== 59474.2 LDB: =============== DONE WITH MIGRATION ================ 59474.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59474.6 LDB: Largest compute 156 load 0.041873 is 13.9% of average load 0.300216 LDB: Average compute 0.010262 is 3.4% of average load 0.300216 LDB: TIME 59474.6 LOAD: AVG 0.300216 MAX 0.324795 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59474.6 LOAD: AVG 0.300216 MAX 0.324795 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59474.6 LOAD: AVG 0.300216 MAX 0.31655 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59474.6 LDB: =============== DONE WITH MIGRATION ================ 59474.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49493000 -458.973 -197.568 471.539 -197.568 -460.86 210.205 471.539 210.205 429.396 GPRESSURE: 49493000 -545.39 -212.769 370.656 -299.397 -254.083 132.362 337.011 379.855 372.576 PRESSAVG: 49493000 39.1913 59.1171 -11.769 59.1171 30.0776 -45.1362 -11.769 -45.1362 13.2111 GPRESSAVG: 49493000 39.4334 59.3015 -11.0523 57.6687 31.2251 -45.5151 -11.2294 -44.8255 12.7372 TIMING: 49493000 CPU: 59474.8, 0.00853178/step Wall: 59474.8, 0.00853179/step, 1.20156 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49493000 1886.4462 10300.1385 6910.0077 75.6077 -67528.4928 -895.7933 0.0000 0.0000 21766.0653 -27486.0207 307.6348 -49252.0860 -27310.9701 308.4313 -163.4791 -142.2992 311221.4937 27.4933 27.7986 PRESSURE: 49493500 -596.666 -406.27 -93.8425 -406.27 -516.951 -246.213 -93.8425 -246.213 -106.284 GPRESSURE: 49493500 -602.052 -138.32 -55.754 -454.615 -462.65 -253.339 -284.36 -240.463 -98.9577 PRESSAVG: 49493500 -39.9636 -52.9642 0.550173 -52.9642 33.9048 -59.5601 0.550173 -59.5601 11.8728 GPRESSAVG: 49493500 -39.8589 -52.9788 1.2336 -51.566 34.3217 -59.3021 0.503291 -59.4417 10.2183 TIMING: 49493500 CPU: 59479.1, 0.00851852/step Wall: 59479.1, 0.00851852/step, 1.19851 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49493500 1880.5843 10458.5361 6880.8690 89.8994 -67712.2815 -776.8419 0.0000 0.0000 21782.3495 -27396.8851 307.8649 -49179.2345 -27231.4078 309.3197 -406.6335 -387.8865 310283.8763 1.9380 1.5604 PRESSURE: 49494000 694.174 30.5456 -300.143 30.5456 203.057 -362.947 -300.143 -362.947 558.165 GPRESSURE: 49494000 701.86 132.831 -181.359 32.3341 422.463 -414.59 -248.933 -232.986 396.074 PRESSAVG: 49494000 -47.7811 40.1643 -13.6895 40.1643 10.0578 -14.2115 -13.6895 -14.2115 -3.89475 GPRESSAVG: 49494000 -47.5356 39.5921 -13.642 39.3076 9.55099 -12.9881 -12.562 -13.5803 -4.24521 TIMING: 49494000 CPU: 59483.3, 0.00850436/step Wall: 59483.3, 0.00850436/step, 1.19534 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49494000 1837.7208 10413.6091 6937.4454 87.7682 -67869.4883 -550.5033 0.0000 0.0000 22013.0686 -27130.3796 311.1258 -49143.4481 -26955.6775 310.6090 485.1320 506.7991 309317.0773 -13.8727 -14.0766 LDB: ============= START OF LOAD BALANCING ============== 59487.8 LDB: ============== END OF LOAD BALANCING =============== 59487.8 LDB: =============== DONE WITH MIGRATION ================ 59487.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59488.2 LDB: Largest compute 87 load 0.040011 is 13.3% of average load 0.299762 LDB: Average compute 0.010244 is 3.4% of average load 0.299762 LDB: TIME 59488.2 LOAD: AVG 0.299762 MAX 0.325548 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59488.2 LOAD: AVG 0.299762 MAX 0.325548 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59488.2 LOAD: AVG 0.299762 MAX 0.315895 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59488.2 LDB: =============== DONE WITH MIGRATION ================ 59488.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49494500 119.367 118.406 -29.1016 118.406 392.771 -87.7725 -29.1016 -87.7725 627.53 GPRESSURE: 49494500 46.8647 203.715 -70.3729 21.9246 341.898 -84.5056 87.0449 -29.4217 860.739 PRESSAVG: 49494500 -16.3549 -19.6259 -3.18605 -19.6259 -34.0055 19.1324 -3.18605 19.1324 -43.0075 GPRESSAVG: 49494500 -16.1428 -20.0711 -3.7109 -18.5403 -35.1273 18.2579 -4.48266 18.794 -41.2967 TIMING: 49494500 CPU: 59487.6, 0.00845326/step Wall: 59487.6, 0.00845326/step, 1.18698 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49494500 1831.2912 10563.9726 6831.3835 77.9881 -67554.8147 -721.4339 0.0000 0.0000 21989.3450 -26982.2682 310.7905 -48971.6132 -26811.6019 311.2163 379.8894 416.5004 310785.1365 -31.1227 -30.8556 PRESSURE: 49495000 -47.436 -113.908 96.9728 -113.908 716.076 46.0399 96.9728 46.0399 -87.6424 GPRESSURE: 49495000 -84.9773 -119.586 -53.9792 -269.362 771.881 47.9445 -136.358 226.016 -133.769 PRESSAVG: 49495000 5.0657 -34.7507 7.43125 -34.7507 28.5276 37.0347 7.43125 37.0347 -9.72964 GPRESSAVG: 49495000 5.34721 -32.5688 9.81788 -34.6138 29.2166 40.6435 8.64442 38.1466 -12.4262 TIMING: 49495000 CPU: 59491.8, 0.00847551/step Wall: 59491.8, 0.00847551/step, 1.18893 hours remaining, 3882.019531 MB of memory 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 1870.7824 10415.3179 6944.4527 97.3273 -67543.4706 -762.5253 0.0000 0.0000 22126.5128 -26851.6028 312.7292 -48978.1157 -26688.2601 311.6768 193.6657 184.3781 310744.4299 7.9546 7.3792 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49495000 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: 49495500 41.8551 374.986 145.744 374.986 -158.489 -53.7655 145.744 -53.7655 -122.935 GPRESSURE: 49495500 158.316 585.509 60.7277 343.429 -291.989 -79.1865 175.667 -129.17 -78.4059 PRESSAVG: 49495500 2.77055 29.2658 23.6156 29.2658 8.94579 31.0158 23.6156 31.0158 2.68681 GPRESSAVG: 49495500 3.00303 28.4091 22.3744 28.9939 8.90858 30.679 23.5624 31.0507 3.91066 TIMING: 49495500 CPU: 59496, 0.00845157/step Wall: 59496, 0.00845156/step, 1.18439 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49495500 1889.7485 10384.9001 6911.9152 95.0633 -67513.7237 -687.3042 0.0000 0.0000 21770.3019 -27149.0988 307.6947 -48919.4008 -26984.0435 311.6044 -79.8563 -70.6929 312250.2266 4.8010 5.2741 LDB: ============= START OF LOAD BALANCING ============== 59501.4 LDB: ============== END OF LOAD BALANCING =============== 59501.4 LDB: =============== DONE WITH MIGRATION ================ 59501.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59501.7 LDB: Largest compute 2882 load 0.042040 is 14.1% of average load 0.299007 LDB: Average compute 0.010205 is 3.4% of average load 0.299007 LDB: TIME 59501.7 LOAD: AVG 0.299007 MAX 0.326015 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59501.7 LOAD: AVG 0.299007 MAX 0.326015 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59501.7 LOAD: AVG 0.299007 MAX 0.314648 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59501.7 LDB: =============== DONE WITH MIGRATION ================ 59501.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49496000 16.4941 -39.984 23.5674 -39.984 -149.42 -256.501 23.5674 -256.501 -228.126 GPRESSURE: 49496000 -12.9329 -80.1963 242.411 -167.897 -89.342 -293.555 -122.76 -98.8743 -255.294 PRESSAVG: 49496000 -13.8499 50.6007 40.5537 50.6007 -40.307 -1.40615 40.5537 -1.40615 -6.8506 GPRESSAVG: 49496000 -12.9921 50.8346 42.2985 51.8208 -40.4314 -0.925584 41.2471 0.282577 -7.58057 TIMING: 49496000 CPU: 59500.2, 0.00839445/step Wall: 59500.2, 0.00839446/step, 1.17522 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49496000 1884.1079 10375.6434 6902.7926 84.5694 -67516.8922 -731.6122 0.0000 0.0000 21876.7313 -27124.6599 309.1989 -49001.3911 -26959.7538 310.1838 -120.3507 -119.1897 312258.0249 -20.3358 -20.3347 PRESSURE: 49496500 286.181 18.0953 -152.326 18.0953 43.7914 176.956 -152.326 176.956 -9.1514 GPRESSURE: 49496500 300.51 -36.4058 -179.365 -171.811 -27.7128 177.588 -311.788 362.128 50.7482 PRESSAVG: 49496500 7.66574 -61.2675 24.2646 -61.2675 16.6485 57.3414 24.2646 57.3414 -1.69759 GPRESSAVG: 49496500 7.03328 -61.9072 23.5334 -64.8909 16.5725 61.0287 21.9742 58.6923 -1.41362 TIMING: 49496500 CPU: 59504.4, 0.00837697/step Wall: 59504.4, 0.00837697/step, 1.17161 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49496500 1780.4416 10465.9676 6937.1295 92.5121 -67831.4787 -482.4653 0.0000 0.0000 21859.5158 -27178.3775 308.9556 -49037.8933 -27015.7927 310.7043 106.9403 107.8484 310221.6166 7.5389 7.3974 PRESSURE: 49497000 -487.221 -187.736 -6.00701 -187.736 -613.372 -17.1576 -6.00701 -17.1576 1066.87 GPRESSURE: 49497000 -389.126 143.22 213.508 -430.462 -489.222 11.3413 -26.9934 -193.281 895.704 PRESSAVG: 49497000 -70.2016 4.5492 1.8671 4.5492 -10.0116 -4.21944 1.8671 -4.21944 20.1507 GPRESSAVG: 49497000 -70.2062 2.93574 3.61518 4.53149 -9.13455 -3.88041 1.9114 -4.02998 19.9599 TIMING: 49497000 CPU: 59508.6, 0.00836694/step Wall: 59508.6, 0.00836694/step, 1.16905 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49497000 1887.7960 10339.9023 6872.1656 80.2534 -67927.7481 -424.2091 0.0000 0.0000 21759.2589 -27412.5810 307.5386 -49171.8399 -27245.7106 309.6332 -11.2397 5.7854 311821.7043 -20.0208 -19.7936 PRESSURE: 49497500 -314.331 -23.193 114.726 -23.193 324.696 15.4972 114.726 15.4972 62.7733 GPRESSURE: 49497500 -377.135 -129.632 62.6156 -16.4797 323.48 53.7814 117.881 147.046 192.068 PRESSAVG: 49497500 -40.0335 24.1855 16.8994 24.1855 105.006 -62.3395 16.8994 -62.3395 -9.99422 GPRESSAVG: 49497500 -40.9927 23.856 16.5524 26.3825 105.337 -62.723 19.1544 -61.1012 -10.0454 TIMING: 49497500 CPU: 59512.8, 0.00838596/step Wall: 59512.8, 0.00838596/step, 1.17054 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49497500 1882.9809 10335.3323 6904.7070 85.9272 -67704.7349 -609.8113 0.0000 0.0000 21806.9473 -27298.6514 308.2126 -49105.5987 -27131.1178 309.3327 24.3795 46.1375 311392.9458 18.3260 18.0995 LDB: ============= START OF LOAD BALANCING ============== 59514.8 LDB: ============== END OF LOAD BALANCING =============== 59514.8 LDB: =============== DONE WITH MIGRATION ================ 59514.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59515.1 LDB: Largest compute 3259 load 0.042450 is 14.2% of average load 0.298619 LDB: Average compute 0.010200 is 3.4% of average load 0.298619 LDB: TIME 59515.1 LOAD: AVG 0.298619 MAX 0.330643 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59515.1 LOAD: AVG 0.298619 MAX 0.330643 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59515.1 LOAD: AVG 0.298619 MAX 0.314623 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59515.1 LDB: =============== DONE WITH MIGRATION ================ 59515.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49498000 -392.62 -280.309 -287.875 -280.309 -155.427 319.032 -287.875 319.032 73.6831 GPRESSURE: 49498000 -354.117 -191.79 -239.784 -143.093 -22.8722 307.026 -246.648 393.426 -84.0874 PRESSAVG: 49498000 -50.9338 37.2164 -30.2302 37.2164 20.8007 34.9066 -30.2302 34.9066 -2.40153 GPRESSAVG: 49498000 -49.6301 37.3233 -30.6995 36.7939 21.0511 34.323 -32.8154 34.0814 -4.4376 TIMING: 49498000 CPU: 59517, 0.00840992/step Wall: 59517, 0.00840992/step, 1.17272 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49498000 1869.3789 10199.8760 6952.5445 88.6201 -67528.1289 -661.0335 0.0000 0.0000 21816.5177 -27262.2251 308.3479 -49078.7428 -27092.7097 309.3913 -158.1211 -153.6920 312310.9623 -10.8449 -11.0056 PRESSURE: 49498500 -503.599 -136.422 213.442 -136.422 32.5546 114.317 213.442 114.317 256.515 GPRESSURE: 49498500 -655.777 -34.4867 219.841 -7.78882 71.639 166.015 122.158 -0.402286 404.986 PRESSAVG: 49498500 -47.9736 41.9505 2.31228 41.9505 73.1809 11.5188 2.31228 11.5188 22.4104 GPRESSAVG: 49498500 -47.5409 41.5393 2.37969 42.552 72.2581 11.8918 1.35581 10.493 21.873 TIMING: 49498500 CPU: 59521.2, 0.00835644/step Wall: 59521.2, 0.00835644/step, 1.1641 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49498500 1832.8931 10210.2427 6877.0706 88.8938 -67532.4457 -718.6902 0.0000 0.0000 21916.7467 -27325.2890 309.7645 -49242.0356 -27151.3644 309.5793 -71.5096 -59.7174 312404.1948 15.8726 15.5301 PRESSURE: 49499000 151.611 330.778 671.694 330.778 -598.402 482.878 671.694 482.878 -859.313 GPRESSURE: 49499000 113.161 219.342 548.491 376.105 -525.553 410.33 479.445 456.13 -882.078 PRESSAVG: 49499000 -21.9309 79.7226 6.61576 79.7226 34.8859 34.6735 6.61576 34.6735 -18.3873 GPRESSAVG: 49499000 -23.0355 78.4632 5.43099 78.5817 34.9311 34.8545 9.75204 34.1372 -16.993 TIMING: 49499000 CPU: 59525.4, 0.00837667/step Wall: 59525.4, 0.00837667/step, 1.16575 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49499000 1885.5126 10284.4982 6867.2488 80.6352 -67597.5315 -683.4606 0.0000 0.0000 21818.4735 -27344.6238 308.3755 -49163.0973 -27169.1170 309.5883 -435.3681 -431.4900 310837.3536 -1.8108 -1.6992 LDB: ============= START OF LOAD BALANCING ============== 59528.2 LDB: ============== END OF LOAD BALANCING =============== 59528.2 LDB: =============== DONE WITH MIGRATION ================ 59528.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59528.5 LDB: Largest compute 1194 load 0.040914 is 13.6% of average load 0.300266 LDB: Average compute 0.010222 is 3.4% of average load 0.300266 LDB: TIME 59528.5 LOAD: AVG 0.300266 MAX 0.319418 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59528.5 LOAD: AVG 0.300266 MAX 0.319418 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59528.5 LOAD: AVG 0.300266 MAX 0.316668 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59528.5 LDB: =============== DONE WITH MIGRATION ================ 59528.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49499500 101.551 102.242 -143.429 102.242 -71.5355 -106.165 -143.429 -106.165 -272.816 GPRESSURE: 49499500 116.125 0.544117 -251.001 308.017 -75.3895 -301.951 -206.145 -135.907 -201.596 PRESSAVG: 49499500 -44.0763 53.0341 -10.149 53.0341 7.28442 -7.71664 -10.149 -7.71664 -26.4026 GPRESSAVG: 49499500 -43.844 53.5484 -10.7221 54.6249 5.7761 -8.586 -7.58621 -8.60953 -24.3572 TIMING: 49499500 CPU: 59529.6, 0.00842216/step Wall: 59529.6, 0.00842216/step, 1.17091 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49499500 1870.6970 10282.0511 6896.7118 87.7732 -67560.2641 -588.2270 0.0000 0.0000 21827.6804 -27183.5775 308.5056 -49011.2579 -27021.1149 309.9634 -80.9335 -53.6202 312411.4527 -21.0648 -20.8084 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 -304.801 -183.33 -241.722 -183.33 140.348 42.4107 -241.722 42.4107 -425.079 GPRESSURE: 49500000 -213.47 -233.712 -287.983 -356.033 44.8397 6.84087 -458.805 -212.94 -414.373 PRESSAVG: 49500000 10.5745 3.85926 -60.5509 3.85926 -9.05143 5.7552 -60.5509 5.7552 -3.3482 GPRESSAVG: 49500000 11.6417 5.66415 -60.4094 2.18849 -9.02275 4.53973 -64.3406 6.463 -2.85014 TIMING: 49500000 CPU: 59533.8, 0.00845245/step Wall: 59533.8, 0.00845245/step, 1.17395 hours remaining, 3882.019531 MB of memory 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 1876.8502 10384.0444 6899.8968 81.2578 -67638.4868 -686.6978 0.0000 0.0000 22033.1813 -27049.9542 311.4101 -49083.1355 -26872.4713 310.3965 -196.5108 -194.3346 311945.8401 -0.6084 -0.0771 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49500000 PRESSURE: 49500500 148.599 -73.7989 24.3001 -73.7989 -329.583 -202.762 24.3001 -202.762 111.761 GPRESSURE: 49500500 182.018 -42.8917 104.256 -292.722 -284.303 -110.218 130.143 -194.327 57.5938 PRESSAVG: 49500500 10.187 14.8705 -46.7986 14.8705 46.0065 59.9012 -46.7986 59.9012 2.06405 GPRESSAVG: 49500500 9.67611 15.0472 -46.2991 15.7698 46.3351 59.868 -46.1595 60.9527 3.0103 TIMING: 49500500 CPU: 59538, 0.00835023/step Wall: 59538, 0.00835023/step, 1.15859 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49500500 1888.4173 10273.6147 6893.4203 82.8725 -67760.0878 -687.4110 0.0000 0.0000 22343.1295 -26966.0444 315.7908 -49309.1739 -26794.1003 311.9317 -23.0743 -14.8969 310325.4511 19.4192 19.6738 LDB: ============= START OF LOAD BALANCING ============== 59541.6 LDB: ============== END OF LOAD BALANCING =============== 59541.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59541.6 LDB: ============= START OF LOAD BALANCING ============== 59542 LDB: Largest compute 1378 load 0.046411 is 15.5% of average load 0.299515 LDB: Average compute 0.010205 is 3.4% of average load 0.299515 LDB: TIME 59542 LOAD: AVG 0.299515 MAX 0.327241 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59542 LOAD: AVG 0.299515 MAX 0.327241 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59542 LOAD: AVG 0.299515 MAX 0.315872 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59542 LDB: =============== DONE WITH MIGRATION ================ 59542 Info: useSync: 1 useProxySync: 0 PRESSURE: 49501000 559.545 -173.652 40.5419 -173.652 -79.2088 34.8535 40.5419 34.8535 1022.17 GPRESSURE: 49501000 704.559 -368.84 31.1976 174.941 -99.5867 111.506 -119.621 229.76 973.136 PRESSAVG: 49501000 41.3949 -24.1214 -2.77836 -24.1214 26.3512 53.6483 -2.77836 53.6483 -3.91126 GPRESSAVG: 49501000 42.5579 -23.1398 -3.93085 -23.6718 25.6729 54.0868 -4.16085 51.3451 -4.20835 TIMING: 49501000 CPU: 59542.2, 0.0083838/step Wall: 59542.2, 0.0083838/step, 1.16209 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49501000 1875.9845 10229.8714 6871.2248 74.4001 -67869.2086 -450.7064 0.0000 0.0000 21952.8031 -27315.6311 310.2741 -49268.4342 -27151.1304 310.7583 500.8365 526.0361 310518.1712 21.2783 21.3408 PRESSURE: 49501500 -452.852 -8.54025 84.1992 -8.54025 -449.122 -89.7992 84.1992 -89.7992 -30.1065 GPRESSURE: 49501500 -384.993 94.9994 74.4626 -14.2013 -507.101 44.5002 -63.7543 88.4194 -4.95522 PRESSAVG: 49501500 72.6343 29.9119 -1.61752 29.9119 24.7394 -4.0357 -1.61752 -4.0357 13.2399 GPRESSAVG: 49501500 73.4655 31.291 -3.36914 32.8368 25.732 -3.83326 -1.50496 -1.54567 15.4613 TIMING: 49501500 CPU: 59546.4, 0.00837525/step Wall: 59546.4, 0.00837525/step, 1.15974 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49501500 1889.6715 10314.1737 6873.7005 78.5272 -67624.9002 -675.5064 0.0000 0.0000 21854.9942 -27289.3394 308.8917 -49144.3336 -27112.7266 309.7402 -310.6935 -299.0164 311671.6387 36.8712 38.2196 PRESSURE: 49502000 -347.447 71.6163 47.708 71.6163 -623.85 221.271 47.708 221.271 323.407 GPRESSURE: 49502000 -367.932 202.985 94.812 178.786 -586.336 300.979 53.391 143.825 211.81 PRESSAVG: 49502000 16.159 28.6922 -45.0698 28.6922 1.37978 -27.1109 -45.0698 -27.1109 -16.783 GPRESSAVG: 49502000 16.6867 25.858 -45.3106 28.1629 2.49019 -27.316 -47.8159 -28.849 -17.0634 TIMING: 49502000 CPU: 59550.5, 0.00836792/step Wall: 59550.5, 0.00836792/step, 1.15756 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49502000 1885.2960 10380.3183 6869.8563 72.3020 -67657.3987 -650.7706 0.0000 0.0000 21948.3277 -27152.0690 310.2108 -49100.3967 -26985.3179 309.6457 -215.9632 -247.4857 311652.6642 0.2519 0.7045 LDB: ============= START OF LOAD BALANCING ============== 59555 LDB: ============== END OF LOAD BALANCING =============== 59555 LDB: =============== DONE WITH MIGRATION ================ 59555 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59555.4 LDB: Largest compute 89 load 0.040875 is 13.7% of average load 0.298216 LDB: Average compute 0.010161 is 3.4% of average load 0.298216 LDB: TIME 59555.4 LOAD: AVG 0.298216 MAX 0.321333 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59555.4 LOAD: AVG 0.298216 MAX 0.321333 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59555.4 LOAD: AVG 0.298216 MAX 0.314528 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59555.4 LDB: =============== DONE WITH MIGRATION ================ 59555.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49502500 548.382 -181.889 -39.7114 -181.889 55.265 69.2072 -39.7114 69.2072 118.799 GPRESSURE: 49502500 452.494 -361.806 14.8665 -147.39 234.337 232.97 -50.9949 27.4297 155.922 PRESSAVG: 49502500 -4.46674 16.7929 -8.80696 16.7929 -30.2691 38.5023 -8.80696 38.5023 5.9923 GPRESSAVG: 49502500 -3.9936 17.099 -10.352 16.5051 -32.8712 39.9589 -8.73574 37.9788 6.76255 TIMING: 49502500 CPU: 59554.7, 0.00839858/step Wall: 59554.7, 0.00839858/step, 1.16064 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49502500 1855.3064 10310.1843 6846.6004 83.8270 -67771.8270 -436.9763 0.0000 0.0000 21968.5333 -27144.3519 310.4964 -49112.8852 -26972.0694 310.5256 240.8154 280.9177 312675.0155 -9.5812 -10.0341 PRESSURE: 49503000 -322.431 12.071 18.0968 12.071 -416.712 -463.09 18.0968 -463.09 -654.302 GPRESSURE: 49503000 -247.333 78.8366 94.2935 -71.1831 -424.303 -594.404 50.364 -441.865 -705.686 PRESSAVG: 49503000 -6.574 68.5566 -41.5418 68.5566 4.73742 73.1014 -41.5418 73.1014 -5.33739 GPRESSAVG: 49503000 -7.13442 69.6836 -39.3632 65.288 3.93939 74.0268 -41.5719 75.0299 -7.39465 TIMING: 49503000 CPU: 59558.9, 0.00838124/step Wall: 59558.9, 0.00838125/step, 1.15708 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49503000 1874.7241 10276.2805 6920.3897 70.5744 -67636.8895 -672.5508 0.0000 0.0000 22011.5487 -27155.9230 311.1044 -49167.4716 -26977.2857 310.6116 -464.4818 -459.1071 311719.7809 -2.3913 -3.5299 PRESSURE: 49503500 227.459 148.899 -428.442 148.899 176.916 34.4595 -428.442 34.4595 374.755 GPRESSURE: 49503500 337.227 191.388 -293.343 72.1554 301.505 31.7857 -375.761 -208.064 278.776 PRESSAVG: 49503500 -25.0995 15.2615 -41.3006 15.2615 53.0376 -38.3331 -41.3006 -38.3331 -7.74702 GPRESSAVG: 49503500 -26.0144 14.582 -39.2442 15.9934 52.2377 -38.2684 -39.4375 -38.4722 -7.24641 TIMING: 49503500 CPU: 59563.1, 0.00840087/step Wall: 59563.1, 0.00840087/step, 1.15862 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49503500 1887.1359 10303.4309 6918.4034 86.0317 -67895.5273 -471.3104 0.0000 0.0000 21810.9960 -27360.8400 308.2698 -49171.8359 -27204.3867 309.1564 259.7099 305.8360 311851.0670 6.7304 6.3256 LDB: ============= START OF LOAD BALANCING ============== 59568.5 LDB: ============== END OF LOAD BALANCING =============== 59568.5 LDB: =============== DONE WITH MIGRATION ================ 59568.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59568.8 LDB: Largest compute 2882 load 0.040716 is 13.6% of average load 0.298938 LDB: Average compute 0.010195 is 3.4% of average load 0.298938 LDB: TIME 59568.8 LOAD: AVG 0.298938 MAX 0.32319 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59568.8 LOAD: AVG 0.298938 MAX 0.32319 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59568.8 LOAD: AVG 0.298938 MAX 0.31493 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59568.8 LDB: =============== DONE WITH MIGRATION ================ 59568.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49504000 -260.341 0.249564 -398.7 0.249565 109.118 262.062 -398.7 262.062 -311.972 GPRESSURE: 49504000 -125.304 21.8484 -351.248 -239.032 111.122 300.147 -434.718 109.015 -405.062 PRESSAVG: 49504000 -45.9622 20.677 -3.25687 20.677 47.2901 -31.2712 -3.25687 -31.2712 1.30376 GPRESSAVG: 49504000 -47.7677 21.2043 -1.88961 20.1701 49.2168 -30.2106 -2.76151 -31.9086 -1.34159 TIMING: 49504000 CPU: 59567.4, 0.00849594/step Wall: 59567.4, 0.00849594/step, 1.17055 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49504000 1841.6185 10328.5192 6830.4007 75.4400 -67743.4044 -678.2583 0.0000 0.0000 21936.1370 -27409.5473 310.0385 -49345.6844 -27239.1971 309.1735 -154.3985 -139.7478 311520.1954 0.8772 0.0358 PRESSURE: 49504500 -23.4332 373.591 -495.209 373.591 456.352 68.1017 -495.209 68.1017 24.7076 GPRESSURE: 49504500 158.239 468.1 -440.062 420.191 368.468 -208.499 -423.125 48.4347 -31.7368 PRESSAVG: 49504500 -77.5575 77.8614 -78.4402 77.8614 76.1438 22.0136 -78.4402 22.0136 -10.3856 GPRESSAVG: 49504500 -76.7347 79.6005 -79.3458 77.3858 74.0812 22.3432 -76.6308 21.2199 -9.40994 TIMING: 49504500 CPU: 59571.6, 0.00841504/step Wall: 59571.6, 0.00841504/step, 1.15824 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49504500 1886.2090 10369.2694 6822.2523 85.6387 -67791.8643 -487.7600 0.0000 0.0000 21810.8649 -27305.3900 308.2680 -49116.2550 -27133.2038 309.6064 152.5420 164.9898 311674.1300 -3.9331 -4.0211 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 26.1866 23.5256 249.315 23.5256 509.224 42.809 249.315 42.809 191.839 GPRESSURE: 49505000 -21.8216 -68.7323 107.629 -179.591 471.069 52.2968 283.932 5.32641 295.35 PRESSAVG: 49505000 -42.186 55.9833 37.7084 55.9833 4.83003 -26.2026 37.7084 -26.2026 17.5269 GPRESSAVG: 49505000 -44.0608 55.7442 35.6723 53.3238 4.95883 -27.2461 36.9635 -27.243 18.1533 TIMING: 49505000 CPU: 59575.8, 0.00848712/step Wall: 59575.8, 0.00848712/step, 1.16698 hours remaining, 3882.019531 MB of memory 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 1892.9955 10352.8402 6851.2651 82.8249 -68373.4807 -159.1601 0.0000 0.0000 22015.4183 -27337.2968 311.1591 -49352.7151 -27152.7886 310.0074 242.4164 248.1989 311831.1114 -6.6097 -6.9829 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49505000 PRESSURE: 49505500 -38.7905 179.279 -306.683 179.279 -369.113 -160.117 -306.683 -160.117 369.213 GPRESSURE: 49505500 15.8091 319.577 -300.545 129.996 -331.666 -236.966 -412.404 -322.041 352.38 PRESSAVG: 49505500 -17.8873 39.9346 -35.4882 39.9346 93.266 22.7227 -35.4882 22.7227 19.775 GPRESSAVG: 49505500 -19.0619 42.1395 -35.4113 39.8645 93.4 22.7602 -37.4519 23.8213 19.1211 TIMING: 49505500 CPU: 59580.1, 0.00843157/step Wall: 59580.1, 0.00843157/step, 1.15817 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49505500 1878.6182 10345.8381 6880.0948 76.0576 -68008.4019 -597.6906 0.0000 0.0000 21905.2475 -27520.2363 309.6019 -49425.4838 -27341.8950 310.5020 -12.8971 12.1743 310863.4062 31.7179 31.1531 LDB: ============= START OF LOAD BALANCING ============== 59582 LDB: ============== END OF LOAD BALANCING =============== 59582 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59582 LDB: ============= START OF LOAD BALANCING ============== 59582.4 LDB: Largest compute 2882 load 0.040391 is 13.5% of average load 0.299535 LDB: Average compute 0.010234 is 3.4% of average load 0.299535 LDB: TIME 59582.4 LOAD: AVG 0.299535 MAX 0.335603 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59582.4 LOAD: AVG 0.299535 MAX 0.335603 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59582.4 LOAD: AVG 0.299535 MAX 0.315598 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59582.4 LDB: =============== DONE WITH MIGRATION ================ 59582.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49506000 -46.7132 -76.8312 92.2061 -76.8312 -336.625 -209.606 92.2061 -209.606 -584.282 GPRESSURE: 49506000 38.9102 -20.2112 113.929 -21.2096 -438.111 -95.2324 62.3698 -402.329 -527.759 PRESSAVG: 49506000 54.5699 39.0173 -0.362379 39.0173 -31.3763 17.0012 -0.362379 17.0012 -21.2862 GPRESSAVG: 49506000 54.5022 37.9512 -1.55662 40.3333 -32.1929 16.2836 1.15061 17.5104 -19.8002 TIMING: 49506000 CPU: 59584.3, 0.00840795/step Wall: 59584.3, 0.00840795/step, 1.15376 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49506000 1867.5820 10341.8414 6846.9851 84.6110 -67786.5439 -628.5514 0.0000 0.0000 22008.5040 -27265.5718 311.0613 -49274.0757 -27092.6612 310.0904 -322.5403 -308.9868 311673.7332 0.6358 0.8363 PRESSURE: 49506500 -287.517 273.018 -185.013 273.018 -146.333 294.76 -185.013 294.76 -267.855 GPRESSURE: 49506500 -275.185 385.962 -211.56 251.202 -158.175 206.579 -59.7968 237.843 -102.357 PRESSAVG: 49506500 -11.1654 44.699 -28.5461 44.699 35.2694 13.9586 -28.5461 13.9586 12.6582 GPRESSAVG: 49506500 -9.12582 43.6658 -27.7403 42.84 35.0274 14.9758 -31.4449 11.5881 12.0824 TIMING: 49506500 CPU: 59588.5, 0.00841492/step Wall: 59588.5, 0.00841493/step, 1.15355 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49506500 1878.2499 10258.4671 6910.3303 95.8450 -67745.3320 -494.7952 0.0000 0.0000 21683.5016 -27413.7332 306.4678 -49097.2348 -27254.2031 310.4585 -233.9016 -178.5722 311999.7387 12.2541 12.6613 PRESSURE: 49507000 313.817 2.82883 97.2495 2.82883 -204.899 -57.7805 97.2495 -57.7805 -581.191 GPRESSURE: 49507000 396.593 17.0783 368.791 -64.8608 -338.785 -213.122 142.089 -110.859 -535.407 PRESSAVG: 49507000 -44.4718 30.3395 14.9745 30.3395 40.3174 21.8244 14.9745 21.8244 -6.79088 GPRESSAVG: 49507000 -44.6514 31.6076 14.9776 29.2199 41.0181 23.0039 12.0292 20.2406 -8.14211 TIMING: 49507000 CPU: 59592.7, 0.00845142/step Wall: 59592.7, 0.00845142/step, 1.15738 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49507000 1896.1305 10338.4724 6864.0372 82.3621 -67724.9120 -652.1196 0.0000 0.0000 22028.4262 -27167.6031 311.3429 -49196.0294 -27001.0601 310.0531 -157.4243 -159.1998 310347.9517 -3.6484 -3.9251 LDB: ============= START OF LOAD BALANCING ============== 59595.5 LDB: ============== END OF LOAD BALANCING =============== 59595.5 LDB: =============== DONE WITH MIGRATION ================ 59595.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59595.8 LDB: Largest compute 1392 load 0.043484 is 14.5% of average load 0.299349 LDB: Average compute 0.010263 is 3.4% of average load 0.299349 LDB: TIME 59595.8 LOAD: AVG 0.299349 MAX 0.321034 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59595.9 LOAD: AVG 0.299349 MAX 0.321034 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59595.9 LOAD: AVG 0.299349 MAX 0.315523 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59595.9 LDB: =============== DONE WITH MIGRATION ================ 59595.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49507500 263.381 -316.379 -266.623 -316.379 -427.759 396.035 -266.623 396.035 216.75 GPRESSURE: 49507500 201.42 -127.521 -156.406 -470.851 -382.183 293.528 -238.611 156.932 280.204 PRESSAVG: 49507500 17.573 23.8757 10.912 23.8757 -47.4808 19.1849 10.912 19.1849 2.03223 GPRESSAVG: 49507500 15.2699 23.0157 12.6124 23.1993 -46.0131 19.7064 8.07658 20.164 1.925 TIMING: 49507500 CPU: 59596.9, 0.008461/step Wall: 59596.9, 0.008461/step, 1.15751 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49507500 1887.8608 10356.8052 6865.0779 92.6472 -67937.1309 -565.1281 0.0000 0.0000 21941.0368 -27358.8310 310.1078 -49299.8678 -27173.6856 311.1398 17.4574 33.1472 310477.7214 -9.2919 -9.6061 PRESSURE: 49508000 -745.556 -19.4826 -328.056 -19.4826 128.453 -5.58866 -328.056 -5.58866 -170.639 GPRESSURE: 49508000 -453.933 300.328 -285.971 28.6356 -30.5522 88.8984 -238.645 25.9073 -220.605 PRESSAVG: 49508000 -2.33929 -3.95399 -2.0195 -3.95399 0.792615 60.8489 -2.0195 60.8489 -5.04444 GPRESSAVG: 49508000 0.034729 -2.87755 -2.64104 -5.66419 1.64664 59.9526 -0.866931 64.6513 -4.88264 TIMING: 49508000 CPU: 59601.1, 0.00839743/step Wall: 59601.1, 0.00839743/step, 1.14765 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49508000 1926.5848 10227.6126 6816.3068 90.2359 -67941.5754 -487.8044 0.0000 0.0000 22032.2138 -27336.4259 311.3964 -49368.6397 -27157.1416 309.3790 -262.5808 -235.0300 311284.5500 -2.1970 -1.0671 PRESSURE: 49508500 -600.613 9.61314 -73.4263 9.61314 -261.934 -267.661 -73.4263 -267.661 -315.152 GPRESSURE: 49508500 -472.303 134.045 -273.137 -81.5207 -334.658 -297.018 -14.0647 -192.609 -337.959 PRESSAVG: 49508500 -63.3823 -13.501 69.1504 -13.501 32.8243 -57.9265 69.1504 -57.9265 -17.2334 GPRESSAVG: 49508500 -64.2185 -12.7006 68.9078 -14.3556 33.9268 -58.1528 69.7704 -59.6886 -16.614 TIMING: 49508500 CPU: 59605.3, 0.00837619/step Wall: 59605.3, 0.00837619/step, 1.14358 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49508500 1863.4905 10340.9352 6860.7317 88.1274 -67790.8813 -625.6707 0.0000 0.0000 21960.8133 -27302.4539 310.3873 -49263.2673 -27131.4646 310.7296 -392.5664 -381.6404 310846.9108 -15.9305 -15.6352 LDB: ============= START OF LOAD BALANCING ============== 59608.9 LDB: ============== END OF LOAD BALANCING =============== 59608.9 LDB: =============== DONE WITH MIGRATION ================ 59609 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59609.3 LDB: Largest compute 1282 load 0.040583 is 13.5% of average load 0.300735 LDB: Average compute 0.010267 is 3.4% of average load 0.300735 LDB: TIME 59609.3 LOAD: AVG 0.300735 MAX 0.325047 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59609.3 LOAD: AVG 0.300735 MAX 0.325047 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59609.3 LOAD: AVG 0.300735 MAX 0.316632 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59609.3 LDB: =============== DONE WITH MIGRATION ================ 59609.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49509000 5.1337 157.554 -363.647 157.554 -42.4222 -41.932 -363.647 -41.932 -659.519 GPRESSURE: 49509000 -81.7445 168.619 -488.323 70.5659 -192.094 -64.9433 -311.616 -134.065 -339.583 PRESSAVG: 49509000 45.0953 2.84319 21.11 2.84319 38.4353 -42.993 21.11 -42.993 -10.2371 GPRESSAVG: 49509000 45.6211 2.41644 22.9367 3.02582 37.7851 -43.7875 20.9059 -43.4974 -10.3667 TIMING: 49509000 CPU: 59609.5, 0.0084248/step Wall: 59609.5, 0.0084248/step, 1.14905 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49509000 1901.3468 10389.6029 6899.5287 85.1976 -67957.0379 -656.4681 0.0000 0.0000 21937.8039 -27400.0260 310.0621 -49337.8300 -27228.5804 310.9045 -232.2693 -204.4738 311073.6787 24.4312 24.3465 PRESSURE: 49509500 195.452 304.625 -441.544 304.625 125.736 -389.822 -441.544 -389.822 -18.9759 GPRESSURE: 49509500 -0.164591 180.291 -86.8355 152.139 242.907 -433.521 -412.446 -286.544 76.1576 PRESSAVG: 49509500 31.4735 40.7396 -55.14 40.7396 27.7603 6.43177 -55.14 6.43177 -1.4604 GPRESSAVG: 49509500 31.9069 39.7499 -52.5183 41.5143 28.8873 6.02246 -56.0984 7.71018 -2.55341 TIMING: 49509500 CPU: 59613.7, 0.00842901/step Wall: 59613.7, 0.00842901/step, 1.14845 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49509500 1839.0894 10384.9880 6819.2605 87.4567 -67867.6343 -665.3305 0.0000 0.0000 22115.7228 -27286.4474 312.5767 -49402.1702 -27111.1311 310.1800 100.7375 106.3001 310175.4836 19.2578 19.4136 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 -428.614 -116.422 -49.0795 -116.422 -49.4305 -67.8952 -49.0795 -67.8952 430.919 GPRESSURE: 49510000 -227.76 -87.1832 -102.441 -19.0749 -148.378 39.0139 -141.246 -232.618 402.094 PRESSAVG: 49510000 20.3672 29.0101 11.6607 29.0101 4.39269 -0.37294 11.6607 -0.37294 19.6681 GPRESSAVG: 49510000 19.9412 28.7485 11.4605 30.5679 2.91223 0.20696 11.0221 -2.48232 20.46 TIMING: 49510000 CPU: 59617.9, 0.00840977/step Wall: 59617.9, 0.00840977/step, 1.14466 hours remaining, 3882.019531 MB of memory 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 1857.3970 10407.7394 6830.6316 79.1360 -67642.4332 -748.0515 0.0000 0.0000 21834.2356 -27381.3450 308.5983 -49215.5807 -27208.4425 310.2579 -15.7083 8.6518 310710.1810 14.8093 14.4378 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49510000 LDB: ============= START OF LOAD BALANCING ============== 59622.4 LDB: ============== END OF LOAD BALANCING =============== 59622.4 LDB: =============== DONE WITH MIGRATION ================ 59622.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59622.8 LDB: Largest compute 140 load 0.041628 is 13.9% of average load 0.300386 LDB: Average compute 0.010270 is 3.4% of average load 0.300386 LDB: TIME 59622.8 LOAD: AVG 0.300386 MAX 0.323168 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59622.8 LOAD: AVG 0.300386 MAX 0.323168 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59622.8 LOAD: AVG 0.300386 MAX 0.316508 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59622.8 LDB: =============== DONE WITH MIGRATION ================ 59622.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49510500 -65.1081 88.8216 -185.169 88.8216 -310.518 36.5827 -185.169 36.5827 165.348 GPRESSURE: 49510500 -81.0069 104.073 -111.071 92.0996 -223.733 100.405 -137.229 -182.278 135.048 PRESSAVG: 49510500 16.7093 42.8599 -110.038 42.8599 5.0475 -23.3824 -110.038 -23.3824 1.85777 GPRESSAVG: 49510500 16.0581 41.8059 -109.421 44.3423 3.65256 -24.271 -108.913 -21.2469 3.38653 TIMING: 49510500 CPU: 59622.2, 0.008463/step Wall: 59622.2, 0.008463/step, 1.15073 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49510500 1886.3329 10451.8595 6866.3852 81.9649 -67838.9906 -517.8225 0.0000 0.0000 21735.8501 -27334.4206 307.2077 -49070.2707 -27170.2564 309.7504 -70.0928 -56.5641 310328.9330 7.8715 7.6990 PRESSURE: 49511000 708.352 311.395 135.505 311.395 -326.396 -83.3275 135.505 -83.3275 -185.598 GPRESSURE: 49511000 590.574 64.8924 162.212 393.636 -246.388 -232.518 133.882 -76.7317 -110.731 PRESSAVG: 49511000 -26.3395 65.6581 -60.695 65.6581 65.195 -36.5952 -60.695 -36.5952 10.4652 GPRESSAVG: 49511000 -26.6845 66.9271 -60.8212 65.3853 66.6956 -37.4428 -59.1674 -36.714 9.77851 TIMING: 49511000 CPU: 59626.4, 0.00845043/step Wall: 59626.4, 0.00845043/step, 1.14785 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49511000 1852.5268 10212.1256 6820.3390 77.3578 -67952.6501 -435.4348 0.0000 0.0000 21921.0605 -27504.6753 309.8254 -49425.7358 -27328.4665 309.0709 65.4525 77.8185 311443.3829 16.4402 16.5966 PRESSURE: 49511500 -267.106 81.5205 758.203 81.5205 278.864 265.848 758.203 265.848 -540.119 GPRESSURE: 49511500 -204.32 30.0162 497.536 78.6379 202.146 161.953 539.327 384.172 -475.375 PRESSAVG: 49511500 -51.6495 11.2553 10.4481 11.2553 -3.29264 -5.76935 10.4481 -5.76935 -17.4162 GPRESSAVG: 49511500 -51.3686 11.588 12.9304 13.0893 -1.67857 -4.79379 11.0741 -5.79424 -17.2472 TIMING: 49511500 CPU: 59630.6, 0.00844124/step Wall: 59630.6, 0.00844124/step, 1.14543 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49511500 1868.7542 10285.1060 6798.6776 93.3149 -67704.5492 -779.8433 0.0000 0.0000 21962.3790 -27476.1608 310.4094 -49438.5399 -27310.9010 308.3022 -176.1205 -159.1830 312133.7444 -24.1194 -23.4315 LDB: ============= START OF LOAD BALANCING ============== 59635.9 LDB: ============== END OF LOAD BALANCING =============== 59635.9 LDB: =============== DONE WITH MIGRATION ================ 59635.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59636.3 LDB: Largest compute 2942 load 0.042923 is 14.3% of average load 0.299621 LDB: Average compute 0.010228 is 3.4% of average load 0.299621 LDB: TIME 59636.3 LOAD: AVG 0.299621 MAX 0.328881 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59636.3 LOAD: AVG 0.299621 MAX 0.328881 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59636.3 LOAD: AVG 0.299621 MAX 0.315852 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59636.3 LDB: =============== DONE WITH MIGRATION ================ 59636.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49512000 243.238 333.338 -346.587 333.338 459.409 -36.5186 -346.587 -36.5186 351.147 GPRESSURE: 49512000 369.189 254.126 -136.311 255.889 384.206 -178.358 -291.467 -121.639 334.72 PRESSAVG: 49512000 -62.8071 36.0362 61.9406 36.0362 4.88286 8.39665 61.9406 8.39665 -35.112 GPRESSAVG: 49512000 -61.1632 34.7184 61.5589 36.3516 3.02802 7.886 60.904 6.89398 -35.9786 TIMING: 49512000 CPU: 59634.8, 0.00842027/step Wall: 59634.8, 0.00842027/step, 1.14141 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49512000 1842.6666 10314.5352 6858.4108 85.4944 -68184.8748 -388.0412 0.0000 0.0000 21967.2506 -27504.5584 310.4783 -49471.8090 -27331.3314 309.5948 351.2649 362.7049 310281.3688 -31.0121 -31.3713 PRESSURE: 49512500 63.3054 372.906 -332.107 372.906 139.528 -108.708 -332.107 -108.708 -104.78 GPRESSURE: 49512500 187.994 339.763 -389.579 503.084 1.05828 -210.542 -202.641 244.754 -66.9526 PRESSAVG: 49512500 24.2027 23.0677 -17.0246 23.0677 -28.7295 16.0724 -17.0246 16.0724 -25.7894 GPRESSAVG: 49512500 23.3394 25.484 -20.3917 20.7894 -29.937 19.1094 -20.2022 16.497 -26.571 TIMING: 49512500 CPU: 59639, 0.00840755/step Wall: 59639, 0.00840755/step, 1.13852 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49512500 1835.7497 10385.5375 6799.2798 79.7933 -68097.0349 -484.8324 0.0000 0.0000 21707.2220 -27774.2849 306.8031 -49481.5069 -27597.1187 309.1788 32.6845 40.6998 310644.5894 -10.1054 -11.0562 PRESSURE: 49513000 -400.156 6.54103 82.1299 6.54103 289.657 -434.308 82.1299 -434.308 -164.552 GPRESSURE: 49513000 -216.956 -257.91 31.263 -38.4186 277.401 -376.935 200.899 -572.031 -288.789 PRESSAVG: 49513000 9.73652 12.92 8.35521 12.92 25.0537 -39.3188 8.35521 -39.3188 7.01048 GPRESSAVG: 49513000 9.19879 11.1038 8.03812 13.7742 24.3581 -40.3696 6.24977 -38.4752 5.76012 TIMING: 49513000 CPU: 59643.2, 0.00843884/step Wall: 59643.2, 0.00843884/step, 1.14159 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49513000 1883.9083 10182.2643 6837.4457 87.7890 -68038.2103 -437.2309 0.0000 0.0000 21900.3285 -27583.7053 309.5324 -49484.0338 -27405.5291 307.9273 -91.6840 -76.1146 310925.1573 13.9336 13.1057 PRESSURE: 49513500 -354.558 66.3903 305.575 66.3903 -129.257 -278.608 305.575 -278.608 -356.159 GPRESSURE: 49513500 -365.14 370.433 146.476 68.2899 -17.3151 -208.219 228.103 -150.291 -391.155 PRESSAVG: 49513500 -14.4878 38.1321 -15.1918 38.1321 23.9041 -89.2048 -15.1918 -89.2048 13.0345 GPRESSAVG: 49513500 -15.4375 42.4682 -15.7663 36.4653 25.2787 -88.0446 -16.3139 -86.9999 14.5567 TIMING: 49513500 CPU: 59647.5, 0.00847276/step Wall: 59647.5, 0.00847276/step, 1.145 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49513500 1861.4710 10285.4283 6936.3726 89.3489 -67781.1008 -661.7508 0.0000 0.0000 21941.9153 -27328.3153 310.1202 -49270.2307 -27148.7310 308.8584 -279.9914 -257.8699 312686.5142 7.4836 8.1327 LDB: ============= START OF LOAD BALANCING ============== 59649.5 LDB: ============== END OF LOAD BALANCING =============== 59649.5 LDB: =============== DONE WITH MIGRATION ================ 59649.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59649.8 LDB: Largest compute 3259 load 0.042634 is 14.3% of average load 0.299091 LDB: Average compute 0.010208 is 3.4% of average load 0.299091 LDB: TIME 59649.8 LOAD: AVG 0.299091 MAX 0.330268 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59649.8 LOAD: AVG 0.299091 MAX 0.330268 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59649.8 LOAD: AVG 0.299091 MAX 0.314932 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59649.8 LDB: =============== DONE WITH MIGRATION ================ 59649.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49514000 37.5337 125.395 -125.087 125.395 451.772 -252.911 -125.087 -252.911 -56.9737 GPRESSURE: 49514000 4.42088 50.9503 -80.9207 8.57467 586.518 -283.82 -290.233 -251.03 -87.4507 PRESSAVG: 49514000 -39.6081 71.3766 -19.866 71.3766 31.9399 -72.9839 -19.866 -72.9839 5.95797 GPRESSAVG: 49514000 -39.5775 68.2795 -17.9427 74.0252 33.2288 -71.2877 -21.2822 -71.6895 6.48001 TIMING: 49514000 CPU: 59651.7, 0.00843593/step Wall: 59651.7, 0.00843593/step, 1.13885 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49514000 1833.5125 10466.7675 6859.1241 87.1654 -67765.7896 -544.7203 0.0000 0.0000 22003.1571 -27060.7832 310.9858 -49063.9404 -26882.1878 311.0402 144.1106 167.8294 312140.9801 -0.5701 0.0438 PRESSURE: 49514500 -648.615 31.1336 -180.655 31.1336 35.2501 160.872 -180.655 160.872 -51.0332 GPRESSURE: 49514500 -532.933 4.9159 -186.071 -36.1262 105.704 14.2601 -63.3546 364.711 -198.228 PRESSAVG: 49514500 -21.706 -6.70492 27.0258 -6.70492 -1.49373 -63.8491 27.0258 -63.8491 11.7457 GPRESSAVG: 49514500 -21.6816 -7.07658 27.672 -7.07134 0.163973 -64.1271 25.1501 -63.106 12.6592 TIMING: 49514500 CPU: 59655.9, 0.00842688/step Wall: 59655.9, 0.00842688/step, 1.13646 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49514500 1910.3100 10412.8136 6826.7720 101.7595 -67749.1548 -629.4742 0.0000 0.0000 21766.5473 -27360.4266 307.6416 -49126.9740 -27180.1209 309.8412 -221.4661 -208.4859 313038.6623 -3.8180 -2.9528 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 -425.505 177.399 72.8964 177.399 -36.1795 161.124 72.8964 161.124 -528.991 GPRESSURE: 49515000 -330.437 217.557 121.326 278.571 39.618 38.7399 160.052 119.503 -612.562 PRESSAVG: 49515000 10.1983 32.5843 22.6751 32.5843 39.8696 43.8295 22.6751 43.8295 17.0322 GPRESSAVG: 49515000 10.2741 32.9371 23.1845 32.6925 40.2546 42.8996 23.3985 42.2486 17.9351 TIMING: 49515000 CPU: 59660.2, 0.00847259/step Wall: 59660.2, 0.00847259/step, 1.14145 hours remaining, 3882.019531 MB of memory 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 1845.5363 10283.5531 6843.4797 84.5963 -67731.6086 -752.7206 0.0000 0.0000 21965.8046 -27461.3593 310.4578 -49427.1639 -27288.4591 309.6431 -330.2252 -301.1270 311207.3602 22.3667 22.8213 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49515000 LDB: ============= START OF LOAD BALANCING ============== 59663 LDB: ============== END OF LOAD BALANCING =============== 59663 LDB: =============== DONE WITH MIGRATION ================ 59663 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59663.3 LDB: Largest compute 2942 load 0.041451 is 13.9% of average load 0.298954 LDB: Average compute 0.010244 is 3.4% of average load 0.298954 LDB: TIME 59663.3 LOAD: AVG 0.298954 MAX 0.320725 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59663.3 LOAD: AVG 0.298954 MAX 0.320725 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59663.3 LOAD: AVG 0.298954 MAX 0.315267 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59663.3 LDB: =============== DONE WITH MIGRATION ================ 59663.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49515500 -58.3429 411.984 7.47101 411.984 508.214 311.138 7.47101 311.138 938.796 GPRESSURE: 49515500 29.2515 141.17 -94.8261 337.268 454.819 249.48 -4.33986 350.158 1028.18 PRESSAVG: 49515500 56.0277 11.7611 -36.3479 11.7611 3.59372 -26.5576 -36.3479 -26.5576 -0.221709 GPRESSAVG: 49515500 57.326 11.5798 -33.7434 12.8419 3.15482 -27.3507 -37.4213 -25.9126 -0.9426 TIMING: 49515500 CPU: 59664.4, 0.00847629/step Wall: 59664.4, 0.00847629/step, 1.14077 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49515500 1836.0214 10355.9717 6800.3500 80.8304 -68066.9284 -333.2127 0.0000 0.0000 21941.4956 -27385.4720 310.1143 -49326.9676 -27215.9908 308.9360 462.8891 504.0818 311149.4234 19.7999 19.8461 PRESSURE: 49516000 482.709 125.802 -205.419 125.802 51.0577 -32.6975 -205.419 -32.6975 410.95 GPRESSURE: 49516000 576.841 5.22052 -28.2997 -35.4495 -3.71643 48.2224 -378.713 -100.648 456.343 PRESSAVG: 49516000 15.5005 23.1879 -12.7019 23.1879 -2.54865 25.8254 -12.7019 25.8254 3.53307 GPRESSAVG: 49516000 15.4293 23.9134 -15.9784 22.2644 0.0735831 27.3228 -11.8951 27.3717 3.41167 TIMING: 49516000 CPU: 59668.6, 0.00841877/step Wall: 59668.6, 0.00841877/step, 1.13186 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49516000 1874.6468 10361.7374 6839.3115 80.3196 -67746.5239 -688.8310 0.0000 0.0000 22005.3068 -27274.0329 311.0161 -49279.3396 -27094.4135 309.7700 314.9056 343.1557 310493.4897 5.4950 6.3049 PRESSURE: 49516500 -34 -29.0713 64.7992 -29.0713 495.032 -341.291 64.7992 -341.291 -107.716 GPRESSURE: 49516500 57.1333 -135.377 15.0093 116.096 450.717 -218.089 46.2921 -290.038 -172.701 PRESSAVG: 49516500 -17.3105 2.30833 1.53764 2.30833 73.9695 15.1102 1.53764 15.1102 -12.6519 GPRESSAVG: 49516500 -15.8467 4.06417 1.27768 3.66034 72.3328 16.3828 3.82595 15.6777 -11.7505 TIMING: 49516500 CPU: 59672.8, 0.00843033/step Wall: 59672.8, 0.00843033/step, 1.13224 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49516500 1902.8193 10303.0248 6884.9665 75.7422 -68184.4692 -266.9189 0.0000 0.0000 21771.7330 -27513.1024 307.7149 -49284.8353 -27333.3274 309.8254 117.7721 111.7162 310266.5061 14.6690 14.9119 LDB: ============= START OF LOAD BALANCING ============== 59676.5 LDB: ============== END OF LOAD BALANCING =============== 59676.5 LDB: =============== DONE WITH MIGRATION ================ 59676.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59676.8 LDB: Largest compute 89 load 0.044098 is 14.7% of average load 0.299509 LDB: Average compute 0.010232 is 3.4% of average load 0.299509 LDB: TIME 59676.8 LOAD: AVG 0.299509 MAX 0.323209 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59676.8 LOAD: AVG 0.299509 MAX 0.323209 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59676.8 LOAD: AVG 0.299509 MAX 0.315977 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59676.8 LDB: =============== DONE WITH MIGRATION ================ 59676.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49517000 412.621 104.94 406.331 104.94 -53.2333 253.854 406.331 253.854 181.389 GPRESSURE: 49517000 413.869 107.83 258.348 132.165 -8.63855 99.6129 162.04 431.531 243.759 PRESSAVG: 49517000 -0.450979 9.2004 -6.09865 9.2004 -10.8506 -46.7757 -6.09865 -46.7757 5.75006 GPRESSAVG: 49517000 -1.04314 10.4602 -6.06936 9.61093 -10.9759 -45.0206 -7.66351 -46.8297 4.82638 TIMING: 49517000 CPU: 59677.1, 0.0084795/step Wall: 59677.1, 0.0084795/step, 1.13767 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49517000 1840.6541 10320.6833 6878.5529 88.3921 -68005.7353 -637.4382 0.0000 0.0000 21883.8853 -27631.0058 309.3000 -49514.8911 -27465.8967 308.9089 180.2588 216.3300 311370.4116 -1.8505 -2.3976 PRESSURE: 49517500 -366.444 -50.7664 453.763 -50.7664 345.521 -51.2135 453.763 -51.2135 95.0957 GPRESSURE: 49517500 -117.388 123.658 274.969 -300.332 176.084 -37.1292 200.317 164.367 85.8461 PRESSAVG: 49517500 -65.4261 41.2085 45.807 41.2085 0.797894 -38.0903 45.807 -38.0903 -2.41913 GPRESSAVG: 49517500 -65.4376 42.077 45.9995 41.5868 1.43655 -37.5072 44.8418 -36.9972 -2.80111 TIMING: 49517500 CPU: 59681.3, 0.00843658/step Wall: 59681.3, 0.00843659/step, 1.13074 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49517500 1881.8423 10392.2215 6803.8675 77.6804 -68143.5577 -537.1413 0.0000 0.0000 21793.6670 -27731.4203 308.0249 -49525.0873 -27559.9658 309.4955 24.7241 48.1808 309766.0210 -22.3491 -22.2674 PRESSURE: 49518000 376.836 189.717 236.225 189.717 286.056 217.266 236.225 217.266 316.528 GPRESSURE: 49518000 368.184 67.6984 545.6 315.027 276.414 164.896 62.8193 1.33799 390.364 PRESSAVG: 49518000 -11.9795 76.6706 -8.79986 76.6706 102.929 -5.03028 -8.79986 -5.03028 -9.88341 GPRESSAVG: 49518000 -13.0183 76.8747 -7.85578 76.6113 102.283 -7.0788 -9.07957 -3.86763 -9.74193 TIMING: 49518000 CPU: 59685.5, 0.00842268/step Wall: 59685.5, 0.00842268/step, 1.1277 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49518000 1834.2919 10261.8311 6841.6021 97.6287 -67931.8852 -432.8167 0.0000 0.0000 21807.4677 -27521.8803 308.2199 -49329.3480 -27358.4179 308.6279 326.4733 344.9875 311897.5816 27.0221 26.5077 LDB: ============= START OF LOAD BALANCING ============== 59690 LDB: ============== END OF LOAD BALANCING =============== 59690 LDB: =============== DONE WITH MIGRATION ================ 59690 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59690.3 LDB: Largest compute 1282 load 0.042968 is 14.4% of average load 0.299416 LDB: Average compute 0.010235 is 3.4% of average load 0.299416 LDB: TIME 59690.3 LOAD: AVG 0.299416 MAX 0.321526 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59690.3 LOAD: AVG 0.299416 MAX 0.321526 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59690.3 LOAD: AVG 0.299416 MAX 0.315808 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59690.3 LDB: =============== DONE WITH MIGRATION ================ 59690.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49518500 -475.664 -57.2415 183.931 -57.2415 -422.762 376.607 183.931 376.607 -293.082 GPRESSURE: 49518500 -381.051 -258.182 233.68 -39.9224 -437.273 329.12 3.3851 291.9 -291.503 PRESSAVG: 49518500 59.9769 47.282 5.31889 47.282 -46.7308 -13.86 5.31889 -13.86 23.2907 GPRESSAVG: 49518500 58.9508 46.1883 2.90811 46.9961 -45.6165 -12.3043 5.4079 -13.995 22.5479 TIMING: 49518500 CPU: 59689.7, 0.00844022/step Wall: 59689.7, 0.00844022/step, 1.12888 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49518500 1899.1908 10251.1258 6848.6386 75.6337 -67673.7746 -727.6368 0.0000 0.0000 21766.6077 -27560.2147 307.6424 -49326.8224 -27388.0274 308.5571 -397.1695 -369.9425 312129.7183 12.1790 11.9607 PRESSURE: 49519000 -452.722 -111.099 -103.48 -111.099 -526.604 240.396 -103.48 240.396 -442.86 GPRESSURE: 49519000 -419.57 -11.7556 -70.2081 -16.4749 -392.64 184.403 37.5737 275.123 -522.491 PRESSAVG: 49519000 14.1621 6.9757 -4.36654 6.9757 14.7467 30.4999 -4.36654 30.4999 -23.8218 GPRESSAVG: 49519000 14.5599 5.76994 -3.53774 7.31289 14.1232 29.3066 -2.05932 31.8699 -24.6633 TIMING: 49519000 CPU: 59693.9, 0.00842411/step Wall: 59693.9, 0.00842411/step, 1.12555 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49519000 1904.9375 10322.1616 6846.3959 73.4522 -67657.6287 -768.6724 0.0000 0.0000 21978.6753 -27300.6786 310.6397 -49279.3539 -27130.7216 309.4873 -474.0618 -444.9004 311710.9356 1.6957 1.3399 PRESSURE: 49519500 -616.481 151.002 45.6646 151.002 -163.045 419.473 45.6646 419.473 -516.069 GPRESSURE: 49519500 -542.65 81.1314 44.6048 -6.0721 -117.611 317.471 98.8555 418.376 -574.308 PRESSAVG: 49519500 -7.1761 79.2326 23.1014 79.2326 29.8327 -33.4617 23.1014 -33.4617 6.86292 GPRESSAVG: 49519500 -10.1899 80.1365 24.6643 77.7832 29.8295 -32.1887 23.4421 -33.5866 6.59543 TIMING: 49519500 CPU: 59698.1, 0.00844872/step Wall: 59698.1, 0.00844872/step, 1.12767 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49519500 1881.2830 10293.3863 6840.7348 89.8124 -67735.4135 -646.5591 0.0000 0.0000 21888.1813 -27388.5748 309.3607 -49276.7562 -27224.1130 309.8253 -431.8652 -411.5230 311959.1175 9.8398 8.7450 LDB: ============= START OF LOAD BALANCING ============== 59703.5 LDB: ============== END OF LOAD BALANCING =============== 59703.5 LDB: =============== DONE WITH MIGRATION ================ 59703.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59703.8 LDB: Largest compute 89 load 0.042367 is 14.1% of average load 0.300652 LDB: Average compute 0.010259 is 3.4% of average load 0.300652 LDB: TIME 59703.8 LOAD: AVG 0.300652 MAX 0.324494 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59703.8 LOAD: AVG 0.300652 MAX 0.324494 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59703.8 LOAD: AVG 0.300652 MAX 0.317163 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59703.8 LDB: =============== DONE WITH MIGRATION ================ 59703.9 Info: useSync: 1 useProxySync: 0 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 340.038 555.837 -137.08 555.837 -244.637 31.6501 -137.08 31.6501 -14.5884 GPRESSURE: 49520000 327.925 483.027 -163.684 555.055 -118.386 -33.0807 -109.735 -60.1273 -126.369 PRESSAVG: 49520000 13.0603 102.26 43.0823 102.26 5.77454 -4.22729 43.0823 -4.22729 -23.974 GPRESSAVG: 49520000 11.8748 103.34 43.3943 101.309 4.32191 -4.59982 41.6658 -4.96077 -24.4042 TIMING: 49520000 CPU: 59702.4, 0.00852088/step Wall: 59702.4, 0.00852088/step, 1.13612 hours remaining, 3882.019531 MB of memory 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 1908.7610 10224.9083 6784.7313 81.2329 -67661.4948 -613.4523 0.0000 0.0000 21905.4873 -27369.8264 309.6053 -49275.3136 -27193.5091 309.2619 26.9376 27.7233 311500.6085 -1.7131 -2.7358 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49520000 PRESSURE: 49520500 164.932 73.7617 -387.058 73.7617 -66.5269 145.389 -387.058 145.389 -286.172 GPRESSURE: 49520500 -9.41687 137.892 -406.255 10.9713 57.9435 122.093 -395.392 140.542 -184.885 PRESSAVG: 49520500 31.7836 -0.810163 53.7524 -0.810163 14.6823 -3.78811 53.7524 -3.78811 17.5739 GPRESSAVG: 49520500 32.7862 -3.4869 54.3116 1.23866 13.3863 -3.36793 52.8796 -2.93151 17.7409 TIMING: 49520500 CPU: 59706.6, 0.00844375/step Wall: 59706.6, 0.00844375/step, 1.12466 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49520500 1888.3842 10255.8531 6772.5919 76.8544 -67606.2815 -523.1831 0.0000 0.0000 21998.0914 -27137.6896 310.9142 -49135.7810 -26960.4133 310.2772 -62.5891 -45.4526 312612.4425 21.3466 21.3045 PRESSURE: 49521000 -334.19 85.0021 -102.238 85.0021 -380.933 -414.516 -102.238 -414.516 -32.7248 GPRESSURE: 49521000 -230.07 229.336 -39.7626 123.497 -434.594 -510.227 -123.038 -290.572 3.71484 PRESSAVG: 49521000 -6.50868 71.1409 5.7408 71.1409 -25.4652 13.636 5.7408 13.636 -36.0418 GPRESSAVG: 49521000 -5.44524 73.3687 4.29815 73.5914 -25.725 14.1911 5.95071 13.1588 -36.3143 TIMING: 49521000 CPU: 59710.8, 0.00840816/step Wall: 59710.8, 0.00840817/step, 1.11875 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49521000 1874.8546 10365.9663 6839.9615 86.4132 -67694.1562 -617.0259 0.0000 0.0000 21899.0894 -27244.8971 309.5149 -49143.9864 -27079.3611 309.8969 -249.2827 -220.3166 310906.2330 -22.6719 -22.4949 PRESSURE: 49521500 102.58 124.153 -1.74506 124.153 32.2794 -2.55752 -1.74506 -2.55752 -510.616 GPRESSURE: 49521500 -155.659 284.795 -41.3276 171.178 175.478 -11.2682 -50.4533 -211.586 -336.315 PRESSAVG: 49521500 -36.3609 121.426 6.98956 121.426 7.33024 -71.0714 6.98956 -71.0714 5.86159 GPRESSAVG: 49521500 -37.607 119.483 6.2996 120.879 8.57416 -71.1084 7.31974 -70.903 7.5943 TIMING: 49521500 CPU: 59715, 0.0084372/step Wall: 59715, 0.0084372/step, 1.12144 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49521500 1850.3877 10371.9840 6797.9128 81.0836 -67911.9221 -505.8143 0.0000 0.0000 21965.1475 -27351.2207 310.4485 -49316.3682 -27168.9993 310.2671 -125.2524 -105.4989 311716.9007 -7.7230 -7.1462 LDB: ============= START OF LOAD BALANCING ============== 59717 LDB: ============== END OF LOAD BALANCING =============== 59717 LDB: =============== DONE WITH MIGRATION ================ 59717 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59717.4 LDB: Largest compute 1194 load 0.041409 is 13.9% of average load 0.298118 LDB: Average compute 0.010216 is 3.4% of average load 0.298118 LDB: TIME 59717.4 LOAD: AVG 0.298118 MAX 0.320661 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59717.4 LOAD: AVG 0.298118 MAX 0.320661 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59717.4 LOAD: AVG 0.298118 MAX 0.314304 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59717.4 LDB: =============== DONE WITH MIGRATION ================ 59717.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49522000 -251.012 376.279 328.424 376.279 25.8018 242.655 328.424 242.655 249.326 GPRESSURE: 49522000 -207.395 259.596 163.374 440.183 82.4017 161.395 213.083 252.754 189.756 PRESSAVG: 49522000 3.20919 110.058 82.8489 110.058 20.6708 -22.9743 82.8489 -22.9743 38.7121 GPRESSAVG: 49522000 3.44721 108.745 82.245 109.764 20.9061 -23.3445 84.1192 -23.2638 37.4418 TIMING: 49522000 CPU: 59719.2, 0.00840603/step Wall: 59719.2, 0.00840603/step, 1.11613 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49522000 1808.6338 10463.9987 6842.3835 93.5725 -67906.7683 -579.4973 0.0000 0.0000 22154.4219 -27123.2553 313.1237 -49277.6772 -26946.2225 310.3579 8.0386 21.5876 309839.5786 20.8640 20.5984 PRESSURE: 49522500 184.844 82.9317 -99.5452 82.9317 -144.111 270.451 -99.5452 270.451 -371.132 GPRESSURE: 49522500 151.115 122.565 -165.012 42.1881 -110.768 337.181 9.31608 201.886 -306.3 PRESSAVG: 49522500 17.6311 104.268 109.631 104.268 14.1794 -33.7674 109.631 -33.7674 26.0427 GPRESSAVG: 49522500 17.9005 105.283 108.372 105.36 17.1275 -33.005 109.7 -34.8641 25.6025 TIMING: 49522500 CPU: 59723.5, 0.00841104/step Wall: 59723.5, 0.00841105/step, 1.11563 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49522500 1840.3435 10492.9628 6828.2404 80.8344 -67645.7507 -798.1957 0.0000 0.0000 21864.6688 -27336.8965 309.0284 -49201.5653 -27163.4372 310.8932 -110.1331 -88.6511 312483.3464 19.2844 20.2102 PRESSURE: 49523000 309.642 -3.63462 -168.444 -3.63462 431.232 304.437 -168.444 304.437 259.32 GPRESSURE: 49523000 216.449 69.5834 -305.454 25.7574 549.733 393.017 -341.422 87.3851 245.61 PRESSAVG: 49523000 -16.2523 9.41176 7.97609 9.41176 66.2394 -10.8985 7.97609 -10.8985 21.2723 GPRESSAVG: 49523000 -16.8616 7.67876 7.8631 9.72161 63.6336 -11.5994 9.10266 -8.65201 22.401 TIMING: 49523000 CPU: 59727.7, 0.00842041/step Wall: 59727.7, 0.00842041/step, 1.1157 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49523000 1861.7450 10366.2474 6842.7385 89.9722 -67702.2960 -649.0976 0.0000 0.0000 21908.2745 -27282.4160 309.6447 -49190.6905 -27112.0194 310.0745 333.3977 337.2643 311275.7792 23.7531 23.0577 LDB: ============= START OF LOAD BALANCING ============== 59730.5 LDB: ============== END OF LOAD BALANCING =============== 59730.5 LDB: =============== DONE WITH MIGRATION ================ 59730.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59730.8 LDB: Largest compute 89 load 0.044302 is 14.8% of average load 0.298868 LDB: Average compute 0.010230 is 3.4% of average load 0.298868 LDB: TIME 59730.8 LOAD: AVG 0.298868 MAX 0.323928 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59730.8 LOAD: AVG 0.298868 MAX 0.323928 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59730.8 LOAD: AVG 0.298868 MAX 0.315164 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59730.8 LDB: =============== DONE WITH MIGRATION ================ 59730.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49523500 158.723 262.666 -204.111 262.666 594.465 -140.023 -204.111 -140.023 -113.013 GPRESSURE: 49523500 65.0532 123.256 -183.56 229.952 627.538 -61.78 -282.143 -251.207 14.7228 PRESSAVG: 49523500 -8.04497 18.4913 10.1484 18.4913 0.970725 0.541811 10.1484 0.541811 -13.9296 GPRESSAVG: 49523500 -9.65698 17.6416 11.4288 16.8205 1.76837 1.46315 9.16025 0.126168 -14.3417 TIMING: 49523500 CPU: 59731.9, 0.0083959/step Wall: 59731.9, 0.00839589/step, 1.11129 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49523500 1894.8672 10419.6428 6869.1796 97.7901 -67648.1981 -540.0643 0.0000 0.0000 22027.8027 -26878.9799 311.3341 -48906.7826 -26704.1631 311.3703 213.3915 235.7713 310684.3571 -7.0013 -7.4101 PRESSURE: 49524000 -440.098 250.938 -272.396 250.938 209.851 -4.89399 -272.396 -4.89399 -965.841 GPRESSURE: 49524000 -457.277 200.335 -354.383 281.177 239.075 -103.27 -263.551 -211.381 -939.723 PRESSAVG: 49524000 -17.2194 43.9528 48.7625 43.9528 74.9584 -32.3322 48.7625 -32.3322 -0.970432 GPRESSAVG: 49524000 -17.4452 46.1617 48.6686 44.6311 75.4038 -33.339 47.1173 -31.0772 -1.55866 TIMING: 49524000 CPU: 59736.1, 0.00839852/step Wall: 59736.1, 0.00839852/step, 1.11047 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49524000 1919.5865 10480.2666 6822.5498 64.9654 -67437.7444 -749.7631 0.0000 0.0000 22164.1876 -26735.9516 313.2617 -48900.1391 -26565.1588 312.7986 -398.6959 -385.9752 312799.7504 18.9229 18.8000 PRESSURE: 49524500 -853.899 -142.567 283.513 -142.567 128.727 -199.251 283.513 -199.251 -18.8175 GPRESSURE: 49524500 -863.825 -103.995 131.226 -184.132 160.669 -325.149 305.011 -47.9496 -16.9546 PRESSAVG: 49524500 -111.723 55.0463 41.9432 55.0463 66.3628 -45.3696 41.9432 -45.3696 -23.1887 GPRESSAVG: 49524500 -109.829 54.4188 42.9563 55.2088 65.9064 -45.0187 44.2181 -45.5038 -22.5982 TIMING: 49524500 CPU: 59740.3, 0.00838922/step Wall: 59740.3, 0.00838922/step, 1.10808 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49524500 1828.3436 10405.7145 6815.1874 82.2543 -67264.2998 -776.5002 0.0000 0.0000 22062.8917 -26846.4084 311.8300 -48909.3001 -26672.4643 312.0788 -247.9966 -240.0367 313177.4571 -22.8497 -22.1736 LDB: ============= START OF LOAD BALANCING ============== 59743.9 LDB: ============== END OF LOAD BALANCING =============== 59743.9 LDB: =============== DONE WITH MIGRATION ================ 59743.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59744.2 LDB: Largest compute 1378 load 0.040329 is 13.5% of average load 0.298266 LDB: Average compute 0.010226 is 3.4% of average load 0.298266 LDB: TIME 59744.2 LOAD: AVG 0.298266 MAX 0.324558 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59744.2 LOAD: AVG 0.298266 MAX 0.324558 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59744.2 LOAD: AVG 0.298266 MAX 0.314106 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59744.2 LDB: =============== DONE WITH MIGRATION ================ 59744.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49525000 WRITING COORDINATES TO RESTART FILE AT STEP 49525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49525000 122.22 385.685 474.546 385.685 289.666 34.7544 474.546 34.7544 169.015 GPRESSURE: 49525000 114.048 209.276 320.613 261.122 367.473 239.626 420.74 183.961 99.0462 PRESSAVG: 49525000 -104.654 60.4827 11.3533 60.4827 91.1436 -36.2126 11.3533 -36.2126 1.82123 GPRESSAVG: 49525000 -102.162 61.3333 10.6271 61.2053 90.1368 -36.8299 10.8772 -35.0673 -0.16122 TIMING: 49525000 CPU: 59744.5, 0.00842789/step Wall: 59744.5, 0.00842789/step, 1.11201 hours remaining, 3882.019531 MB of memory 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 1875.7089 10407.2847 6799.0631 82.3606 -67929.5723 -436.0818 0.0000 0.0000 21916.0874 -27285.1494 309.7551 -49201.2368 -27126.4512 310.8193 193.6337 193.5224 309326.5778 -3.8962 -4.0623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49525000 PRESSURE: 49525500 149.478 -140.473 -54.5752 -140.473 27.0502 -33.0704 -54.5752 -33.0704 180.759 GPRESSURE: 49525500 106.527 24.0577 -239.241 -231.035 86.9956 -26.4398 -79.235 -92.7091 211.904 PRESSAVG: 49525500 -81.3892 50.7037 -24.4604 50.7037 82.8972 22.9006 -24.4604 22.9006 31.1089 GPRESSAVG: 49525500 -81.7313 52.3969 -23.8337 49.2784 83.024 20.3132 -24.1396 24.3905 31.4687 TIMING: 49525500 CPU: 59748.7, 0.00839729/step Wall: 59748.7, 0.00839728/step, 1.10681 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49525500 1917.3107 10261.5411 6845.7237 83.6329 -67637.1312 -764.9722 0.0000 0.0000 21953.4512 -27340.4438 310.2832 -49293.8950 -27166.1757 309.4510 119.0956 135.1422 309627.6110 10.8723 10.9205 PRESSURE: 49526000 -512.842 262.992 176.913 262.992 105.023 84.033 176.913 84.033 -390.912 GPRESSURE: 49526000 -498.766 136.41 261.628 258.567 16.1849 397.407 3.44074 37.3483 -338.808 PRESSAVG: 49526000 -67.2765 44.3626 0.47771 44.3626 105.341 -24.0979 0.47771 -24.0979 -4.05284 GPRESSAVG: 49526000 -67.3217 43.5145 0.0827539 45.8096 103.793 -21.1229 2.93538 -28.3986 -4.91243 TIMING: 49526000 CPU: 59752.9, 0.00840084/step Wall: 59752.9, 0.00840084/step, 1.10611 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49526000 1873.2852 10330.1400 6840.9397 86.1259 -67743.4773 -718.7209 0.0000 0.0000 21980.1733 -27351.5340 310.6609 -49331.7074 -27173.6110 310.5037 -266.2436 -273.7961 310444.4063 11.3371 10.5196 LDB: ============= START OF LOAD BALANCING ============== 59757.4 LDB: ============== END OF LOAD BALANCING =============== 59757.4 LDB: =============== DONE WITH MIGRATION ================ 59757.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59757.7 LDB: Largest compute 2989 load 0.042502 is 14.2% of average load 0.299985 LDB: Average compute 0.010255 is 3.4% of average load 0.299985 LDB: TIME 59757.7 LOAD: AVG 0.299985 MAX 0.324035 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59757.7 LOAD: AVG 0.299985 MAX 0.324035 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59757.7 LOAD: AVG 0.299985 MAX 0.315784 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59757.7 LDB: =============== DONE WITH MIGRATION ================ 59757.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49526500 574.043 495.769 -392.026 495.769 -80.5592 3.20593 -392.026 3.20593 -438.827 GPRESSURE: 49526500 530.929 406.406 -508.28 477.366 -16.347 189.735 -138.656 130.456 -428.106 PRESSAVG: 49526500 -20.0093 -35.1303 46.0881 -35.1303 46.6238 32.5512 46.0881 32.5512 4.18571 GPRESSAVG: 49526500 -19.137 -33.6594 46.7876 -33.8457 47.1898 31.0056 46.1505 35.1114 4.72378 TIMING: 49526500 CPU: 59757.1, 0.00840272/step Wall: 59757.1, 0.00840272/step, 1.10519 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49526500 1866.8422 10274.8414 6809.5418 94.2308 -67700.4004 -661.7534 0.0000 0.0000 21613.9502 -27702.7474 305.4848 -49316.6976 -27531.9857 308.6519 18.2191 28.8252 311259.3460 10.2667 10.9256 PRESSURE: 49527000 -349.87 212.769 134.304 212.769 361.277 -103.55 134.304 -103.55 -853.096 GPRESSURE: 49527000 -225.625 224.055 22.3633 219.153 149.622 -72.7042 346.986 1.64239 -681.524 PRESSAVG: 49527000 -49.0836 14.9023 66.2611 14.9023 64.8773 31.5504 66.2611 31.5504 -14.1476 GPRESSAVG: 49527000 -46.0176 14.2447 64.7281 14.4449 64.3639 29.1164 67.9081 32.2306 -15.166 TIMING: 49527000 CPU: 59761.2, 0.0083518/step Wall: 59761.2, 0.0083518/step, 1.09733 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49527000 1898.2189 10375.9282 6822.3406 73.0901 -67822.9671 -605.8769 0.0000 0.0000 21885.2592 -27374.0071 309.3194 -49259.2663 -27203.3215 308.4573 -280.5630 -252.5089 311224.1669 0.5487 1.0601 PRESSURE: 49527500 -328.341 358.716 51.8162 358.716 -437.652 -197.889 51.8162 -197.889 3.97145 GPRESSURE: 49527500 -219.839 591.36 45.5279 272.539 -525.524 -232.578 56.0658 -295.37 -4.25437 PRESSAVG: 49527500 -49.3947 7.01324 31.3612 7.01324 38.5553 -7.50349 31.3612 -7.50349 26.314 GPRESSAVG: 49527500 -49.0158 7.80571 31.1478 8.1321 40.5558 -6.46642 32.0675 -7.32773 26.9713 TIMING: 49527500 CPU: 59765.5, 0.00845419/step Wall: 59765.5, 0.00845419/step, 1.10961 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49527500 1889.5436 10453.9809 6847.4127 75.7908 -67885.6145 -621.7965 0.0000 0.0000 21988.7466 -27251.9363 310.7821 -49240.6829 -27079.2515 310.1803 -254.0074 -249.8726 311256.2930 5.1582 6.1704 LDB: ============= START OF LOAD BALANCING ============== 59770.8 LDB: ============== END OF LOAD BALANCING =============== 59770.8 LDB: =============== DONE WITH MIGRATION ================ 59770.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59771.1 LDB: Largest compute 1106 load 0.041608 is 13.8% of average load 0.300903 LDB: Average compute 0.010305 is 3.4% of average load 0.300903 LDB: TIME 59771.1 LOAD: AVG 0.300903 MAX 0.320523 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59771.1 LOAD: AVG 0.300903 MAX 0.320523 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59771.1 LOAD: AVG 0.300903 MAX 0.315868 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59771.1 LDB: =============== DONE WITH MIGRATION ================ 59771.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49528000 -270.182 101.797 108.175 101.797 484.518 436.991 108.175 436.991 358.769 GPRESSURE: 49528000 -182.355 101.188 56.3657 -13.2767 404.704 268.692 -18.0692 260.692 394.265 PRESSAVG: 49528000 -165.969 21.8397 59.1621 21.8397 155.158 18.9268 59.1621 18.9268 -7.65447 GPRESSAVG: 49528000 -166.297 22.8897 59.7057 21.5981 152.649 18.5956 58.094 18.6514 -4.82115 TIMING: 49528000 CPU: 59769.7, 0.00839783/step Wall: 59769.7, 0.00839783/step, 1.10105 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49528000 1863.6238 10435.1521 6811.3511 87.5609 -67625.3948 -812.6570 0.0000 0.0000 22074.9585 -27165.4053 312.0006 -49240.3638 -26998.2146 311.0125 191.0350 205.5381 309066.7581 -6.1550 -6.1566 PRESSURE: 49528500 -553.211 38.42 -59.3339 38.42 426.147 430.561 -59.3339 430.561 295.714 GPRESSURE: 49528500 -482.72 215.062 -166.212 14.1542 363.816 390.015 -105.827 556.337 379.018 PRESSAVG: 49528500 -45.3316 -11.7303 63.1069 -11.7303 131.081 1.18192 63.1069 1.18192 43.9258 GPRESSAVG: 49528500 -44.7083 -11.4585 62.2697 -12.635 128.577 1.79144 61.9267 1.93862 43.6203 TIMING: 49528500 CPU: 59773.9, 0.00837739/step Wall: 59773.9, 0.00837739/step, 1.09721 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49528500 1861.2629 10321.6221 6809.3867 98.0209 -67503.5607 -736.0512 0.0000 0.0000 21926.7427 -27222.5764 309.9057 -49149.3191 -27064.9657 311.4381 56.2169 86.7049 311378.3109 43.2252 42.4964 PRESSURE: 49529000 220.093 -129.2 -188.356 -129.2 354.11 101.195 -188.356 101.195 9.59761 GPRESSURE: 49529000 188.79 -1.24047 -230.066 -85.9109 436.938 170.375 -46.9119 40.4374 55.5691 PRESSAVG: 49529000 -63.9079 19.9688 -22.3873 19.9688 55.7525 35.7364 -22.3873 35.7364 27.802 GPRESSAVG: 49529000 -64.1329 18.4014 -22.5722 21.1625 55.4563 35.6298 -21.8851 34.8754 25.9016 TIMING: 49529000 CPU: 59778.1, 0.00839325/step Wall: 59778.1, 0.00839325/step, 1.09812 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49529000 1830.2447 10310.6902 6813.9452 94.0225 -67758.5285 -682.1772 0.0000 0.0000 21751.9284 -27639.8748 307.4350 -49391.8032 -27473.2804 309.2883 194.6001 227.0988 309039.0684 6.5489 5.7417 PRESSURE: 49529500 272.531 -359.112 39.0898 -359.112 -614.583 99.924 39.0898 99.924 326.091 GPRESSURE: 49529500 279.468 -375.418 -59.7105 -209.512 -455.991 0.856751 221.579 21.569 200.756 PRESSAVG: 49529500 -30.7752 26.4645 -81.3241 26.4645 23.7168 -13.2627 -81.3241 -13.2627 -23.4405 GPRESSAVG: 49529500 -31.4467 25.4681 -83.3405 27.2982 26.0515 -14.2929 -80.845 -12.426 -23.335 TIMING: 49529500 CPU: 59782.3, 0.00838659/step Wall: 59782.3, 0.00838659/step, 1.09608 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49529500 1857.4159 10228.5983 6908.6969 86.7772 -67742.3518 -824.0792 0.0000 0.0000 21886.1758 -27598.7670 309.3324 -49484.9428 -27417.5991 308.4043 -5.3202 8.0780 310278.7027 -10.1663 -9.5768 LDB: ============= START OF LOAD BALANCING ============== 59784.2 LDB: ============== END OF LOAD BALANCING =============== 59784.2 LDB: =============== DONE WITH MIGRATION ================ 59784.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59784.6 LDB: Largest compute 1194 load 0.043988 is 14.6% of average load 0.300285 LDB: Average compute 0.010260 is 3.4% of average load 0.300285 LDB: TIME 59784.6 LOAD: AVG 0.300285 MAX 0.321065 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59784.6 LOAD: AVG 0.300285 MAX 0.321065 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59784.6 LOAD: AVG 0.300285 MAX 0.316692 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59784.6 LDB: =============== DONE WITH MIGRATION ================ 59784.6 Info: useSync: 1 useProxySync: 0 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 434.457 -356.327 164.107 -356.327 419.302 115.259 164.107 115.259 105.1 GPRESSURE: 49530000 574.614 -271.612 301.904 -240.376 324.939 91.4437 188.892 123.416 87.3493 PRESSAVG: 49530000 -94.4407 27.9802 11.5124 27.9802 78.2434 148.222 11.5124 148.222 -15.0988 GPRESSAVG: 49530000 -94.717 32.4115 12.4263 27.5436 77.6322 148.41 10.9117 147.838 -15.3611 TIMING: 49530000 CPU: 59786.6, 0.00859982/step Wall: 59786.6, 0.00859982/step, 1.12275 hours remaining, 3882.019531 MB of memory 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 1828.2289 10213.5073 6818.7671 80.3154 -67990.9580 -750.4973 0.0000 0.0000 21798.8121 -28001.8244 308.0976 -49800.6366 -27826.0733 307.5385 319.6196 328.9674 308604.5022 -10.4320 -10.8153 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49530000 PRESSURE: 49530500 252.661 -64.4304 -518.742 -64.4304 -286.48 19.7319 -518.742 19.7319 -279.062 GPRESSURE: 49530500 171.496 -40.201 -438.447 -193.766 -140.16 -116.601 -417.647 -1.074 -320.138 PRESSAVG: 49530500 -70.9683 -23.6548 -17.0681 -23.6548 88.2649 75.7478 -17.0681 75.7478 9.32938 GPRESSAVG: 49530500 -70.6333 -24.5851 -17.719 -19.8703 88.1792 75.0624 -18.6726 75.8513 11.7347 TIMING: 49530500 CPU: 59790.7, 0.00837927/step Wall: 59790.7, 0.00837927/step, 1.0928 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49530500 1854.9370 10134.7289 6797.3129 83.3060 -67978.3001 -652.5780 0.0000 0.0000 22013.4624 -27747.1309 311.1314 -49760.5933 -27570.2764 307.2645 -104.2939 -96.2674 310403.6463 8.8754 9.7602 PRESSURE: 49531000 110.77 -449.655 -123.344 -449.655 -98.035 355.507 -123.344 355.507 -866.827 GPRESSURE: 49531000 122.304 -568.405 -186.526 -320.996 -34.8047 236.244 -157.344 162.084 -752.119 PRESSAVG: 49531000 -2.14091 -6.00852 30.403 -6.00852 60.2082 57.3419 30.403 57.3419 -4.25488 GPRESSAVG: 49531000 -2.54409 -5.86533 30.7443 -7.81672 60.4684 57.8949 32.7876 56.9704 -4.40704 TIMING: 49531000 CPU: 59794.9, 0.00840445/step Wall: 59794.9, 0.00840445/step, 1.09491 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49531000 1830.5075 10274.5273 6883.3880 84.8754 -67785.9928 -890.9345 0.0000 0.0000 21842.7673 -27760.8618 308.7189 -49603.6291 -27588.7192 307.9944 -284.6974 -221.5400 308492.6897 17.9375 17.8391 LDB: ============= START OF LOAD BALANCING ============== 59797.8 LDB: ============== END OF LOAD BALANCING =============== 59797.8 LDB: =============== DONE WITH MIGRATION ================ 59797.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59798.1 LDB: Largest compute 2942 load 0.042639 is 14.1% of average load 0.301639 LDB: Average compute 0.010322 is 3.4% of average load 0.301639 LDB: TIME 59798.1 LOAD: AVG 0.301639 MAX 0.321001 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59798.1 LOAD: AVG 0.301639 MAX 0.321001 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59798.1 LOAD: AVG 0.301639 MAX 0.318076 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59798.1 LDB: =============== DONE WITH MIGRATION ================ 59798.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49531500 -97.2058 -420.571 -260.767 -420.571 93.2984 159.672 -260.767 159.672 399.904 GPRESSURE: 49531500 86.5035 -260.869 -279.862 -414.431 214.752 -17.335 8.08234 -23.1486 232.113 PRESSAVG: 49531500 14.919 -5.58776 36.3059 -5.58776 44.2636 33.232 36.3059 33.232 8.78267 GPRESSAVG: 49531500 16.3211 -3.90918 36.8442 -5.17146 42.3928 32.4772 35.6839 35.3061 10.2753 TIMING: 49531500 CPU: 59799.1, 0.00840007/step Wall: 59799.1, 0.00840007/step, 1.09318 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49531500 1852.8054 10333.6911 6867.7929 96.4372 -67811.3901 -712.0586 0.0000 0.0000 21834.5246 -27538.1975 308.6024 -49372.7220 -27362.5445 309.2073 131.9990 177.7894 308564.9178 22.6551 22.9964 PRESSURE: 49532000 -217.309 -23.0058 191.617 -23.0058 -277.712 -91.5971 191.617 -91.5971 -244.257 GPRESSURE: 49532000 -186.098 -19.4346 195.51 -1.63953 -260.465 -118.73 150.395 32.2368 -240.145 PRESSAVG: 49532000 -16.6709 34.5531 29.0139 34.5531 -16.4577 49.5179 29.0139 49.5179 14.2054 GPRESSAVG: 49532000 -16.0816 34.6848 28.6619 34.1826 -17.1561 48.5188 28.6417 50.7845 14.5458 TIMING: 49532000 CPU: 59803.3, 0.00836191/step Wall: 59803.3, 0.0083619/step, 1.08705 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49532000 1857.3221 10419.2891 6853.3634 76.6658 -67525.0244 -876.4481 0.0000 0.0000 22019.6415 -27175.1907 311.2187 -49194.8322 -27002.1274 309.9970 -246.4260 -228.9023 311250.1970 -6.3077 -6.2306 PRESSURE: 49532500 -108.941 -46.6413 -99.339 -46.6413 -147.435 -187.812 -99.339 -187.812 -191.827 GPRESSURE: 49532500 -31.9129 -57.6525 -205.172 61.5082 -28.5965 -150.242 -253.875 -297.497 -357.727 PRESSAVG: 49532500 -1.85981 -70.7092 -16.3824 -70.7092 -23.701 60.7889 -16.3824 60.7889 16.8789 GPRESSAVG: 49532500 -1.34305 -71.4904 -18.0056 -69.4302 -23.3657 62.6434 -17.716 59.5581 16.2629 TIMING: 49532500 CPU: 59807.5, 0.00839421/step Wall: 59807.5, 0.00839421/step, 1.09008 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49532500 1853.8737 10296.3354 6853.0383 93.8434 -67971.8437 -619.2690 0.0000 0.0000 21990.6629 -27503.3590 310.8092 -49494.0219 -27328.5069 310.2481 -149.4011 -139.4120 310478.8059 -2.8940 -2.8153 LDB: ============= START OF LOAD BALANCING ============== 59811.2 LDB: ============== END OF LOAD BALANCING =============== 59811.2 LDB: =============== DONE WITH MIGRATION ================ 59811.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59811.5 LDB: Largest compute 87 load 0.043585 is 14.5% of average load 0.299635 LDB: Average compute 0.010243 is 3.4% of average load 0.299635 LDB: TIME 59811.5 LOAD: AVG 0.299635 MAX 0.321516 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59811.5 LOAD: AVG 0.299635 MAX 0.321516 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59811.5 LOAD: AVG 0.299635 MAX 0.315596 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59811.5 LDB: =============== DONE WITH MIGRATION ================ 59811.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49533000 -445.525 72.4041 614.896 72.4041 -204.167 213.78 614.896 213.78 310.152 GPRESSURE: 49533000 -374.192 21.887 554.483 322.003 -191.079 162.554 391.557 276.537 279.76 PRESSAVG: 49533000 28.3745 -9.38633 63.99 -9.38633 -23.8493 43.4862 63.99 43.4862 6.00055 GPRESSAVG: 49533000 28.459 -8.58061 64.8419 -10.0815 -22.9788 44.0299 64.4626 43.7747 6.51864 TIMING: 49533000 CPU: 59811.7, 0.00840806/step Wall: 59811.7, 0.00840806/step, 1.09071 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49533000 1852.6542 10409.5749 6785.8383 72.7308 -67726.5382 -638.3757 0.0000 0.0000 21867.2831 -27376.8326 309.0654 -49244.1157 -27203.8108 309.1428 -113.1802 -95.1705 311248.5102 3.5086 3.9996 PRESSURE: 49533500 -410.792 143.571 26.6715 143.571 -124.005 -62.8997 26.6715 -62.8997 218.58 GPRESSURE: 49533500 -451.657 50.7808 81.9209 78.0931 -100.969 -89.6482 -36.5729 -300.982 338.76 PRESSAVG: 49533500 -75.2281 -55.0418 46.7298 -55.0418 -11.9386 58.8234 46.7298 58.8234 21.005 GPRESSAVG: 49533500 -74.5056 -56.3008 48.232 -54.67 -14.5749 57.9409 47.8109 59.5213 22.8394 TIMING: 49533500 CPU: 59815.9, 0.00839927/step Wall: 59815.9, 0.00839927/step, 1.08841 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49533500 1818.8004 10273.7837 6791.0213 78.0132 -67875.4333 -578.8461 0.0000 0.0000 21964.5638 -27528.0971 310.4403 -49492.6608 -27357.3165 308.4906 -105.4054 -71.2887 310742.6200 -22.0539 -22.0804 PRESSURE: 49534000 -213.52 -341.636 424.751 -341.636 40.2393 143.986 424.751 143.986 150.897 GPRESSURE: 49534000 -43.2971 -294.652 581.155 -197.188 -25.7158 338.691 361.385 87.8499 78.0351 PRESSAVG: 49534000 -18.9344 -7.17552 8.91611 -7.17552 58.6436 38.4142 8.91611 38.4142 0.271356 GPRESSAVG: 49534000 -18.8637 -7.69769 5.56154 -10.9226 57.938 39.7186 10.5338 38.6332 -0.968945 TIMING: 49534000 CPU: 59820.1, 0.00840645/step Wall: 59820.1, 0.00840644/step, 1.08817 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49534000 1932.1685 10278.7895 6885.0803 94.3744 -67685.7912 -733.6742 0.0000 0.0000 21697.8296 -27531.2231 306.6704 -49229.0527 -27359.8661 308.1394 -7.4610 3.0074 309716.3102 13.3268 12.7018 LDB: ============= START OF LOAD BALANCING ============== 59824.6 LDB: ============== END OF LOAD BALANCING =============== 59824.6 LDB: =============== DONE WITH MIGRATION ================ 59824.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59824.9 LDB: Largest compute 1150 load 0.042958 is 14.3% of average load 0.299506 LDB: Average compute 0.010226 is 3.4% of average load 0.299506 LDB: TIME 59825 LOAD: AVG 0.299506 MAX 0.326298 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59825 LOAD: AVG 0.299506 MAX 0.326298 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59825 LOAD: AVG 0.299506 MAX 0.315879 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59825 LDB: =============== DONE WITH MIGRATION ================ 59825 Info: useSync: 1 useProxySync: 0 PRESSURE: 49534500 -641.539 -25.9662 329.921 -25.9662 -164.094 -62.0185 329.921 -62.0185 -50.7161 GPRESSURE: 49534500 -501.995 -118.398 203.426 -139.233 -77.4361 57.6786 277.787 -93.3321 -223.759 PRESSAVG: 49534500 -35.6631 -51.9841 -39.3302 -51.9841 -28.5106 58.0234 -39.3302 58.0234 10.1813 GPRESSAVG: 49534500 -36.2734 -50.8397 -37.9946 -51.3493 -26.7625 58.185 -39.2961 58.319 10.9491 TIMING: 49534500 CPU: 59824.3, 0.00841126/step Wall: 59824.3, 0.00841126/step, 1.08762 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49534500 1907.1443 10352.5319 6862.6914 81.0030 -67790.8197 -635.9981 0.0000 0.0000 22095.0221 -27128.4250 312.2841 -49223.4471 -26953.5717 310.5283 -285.4496 -267.7303 310507.7615 -17.9975 -17.3622 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 -11.8367 -132.47 50.079 -132.47 290.63 219.634 50.079 219.634 -595.376 GPRESSURE: 49535000 -45.5545 -190.41 111.002 -260.831 232.864 161.952 70.549 202.452 -448.36 PRESSAVG: 49535000 -25.976 -0.836998 51.9895 -0.836998 0.487579 -1.91162 51.9895 -1.91162 2.24171 GPRESSAVG: 49535000 -25.9131 -0.831041 49.6199 -1.297 -0.626542 -2.42982 53.3268 -3.07033 2.44095 TIMING: 49535000 CPU: 59828.6, 0.00850696/step Wall: 59828.6, 0.00850696/step, 1.09882 hours remaining, 3882.019531 MB of memory 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 1929.3711 10277.1456 6832.1577 97.9033 -67622.5623 -733.3912 0.0000 0.0000 21842.4567 -27376.9190 308.7145 -49219.3757 -27202.5754 310.5993 -105.5274 -87.0168 309161.6334 -7.7489 -8.0329 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49535000 PRESSURE: 49535500 -425.38 -125.743 -377.197 -125.743 -162.629 -40.946 -377.197 -40.946 -282.478 GPRESSURE: 49535500 -295.165 -36.1806 -179.305 -43.1354 -399.062 72.95 -315.993 71.2021 -167.654 PRESSAVG: 49535500 -14.4181 -36.5941 51.4365 -36.5941 37.0517 12.3278 51.4365 12.3278 18.0681 GPRESSAVG: 49535500 -11.4449 -34.7727 52.8456 -36.8293 35.6668 10.3152 50.1196 12.2731 17.3993 TIMING: 49535500 CPU: 59832.8, 0.0084845/step Wall: 59832.8, 0.0084845/step, 1.09474 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49535500 1865.9380 10272.4889 6840.0631 91.6930 -67616.5956 -792.0864 0.0000 0.0000 21900.9486 -27437.5504 309.5412 -49338.4990 -27262.0620 309.8873 -290.1620 -287.2940 310718.9596 13.5672 13.8737 LDB: ============= START OF LOAD BALANCING ============== 59838.2 LDB: ============== END OF LOAD BALANCING =============== 59838.2 LDB: =============== DONE WITH MIGRATION ================ 59838.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59838.5 LDB: Largest compute 87 load 0.041111 is 13.6% of average load 0.302200 LDB: Average compute 0.010289 is 3.4% of average load 0.302200 LDB: TIME 59838.5 LOAD: AVG 0.3022 MAX 0.326389 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59838.5 LOAD: AVG 0.3022 MAX 0.326389 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59838.5 LOAD: AVG 0.3022 MAX 0.318652 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59838.5 LDB: =============== DONE WITH MIGRATION ================ 59838.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49536000 -128.504 261.88 -293.316 261.88 -21.5732 72.7062 -293.316 72.7062 -204.643 GPRESSURE: 49536000 -231.652 365.485 -144.639 351.003 133.5 54.4733 -53.8822 93.5419 -178.523 PRESSAVG: 49536000 -43.7583 -2.52421 -0.953754 -2.52422 18.5865 45.2167 -0.953754 45.2167 13.7519 GPRESSAVG: 49536000 -42.3212 -0.267054 -1.23031 -1.31053 20.9204 43.9057 -2.32936 42.7224 12.4331 TIMING: 49536000 CPU: 59837.1, 0.00850858/step Wall: 59837.1, 0.00850858/step, 1.09666 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49536000 1884.7875 10276.6726 6814.2708 99.8571 -67894.7730 -720.0692 0.0000 0.0000 21885.7439 -27653.5103 309.3263 -49539.2541 -27492.2491 309.5689 -118.2399 -92.2251 309630.8449 -3.8066 -2.9893 PRESSURE: 49536500 273.239 169.118 -89.7587 169.118 394.469 33.1323 -89.7587 33.1323 91.2012 GPRESSURE: 49536500 189.118 124.909 68.5053 37.5847 502.587 52.1439 -174.198 18.9987 152.007 PRESSAVG: 49536500 -11.5028 -42.2053 11.7805 -42.2053 52.6829 52.4023 11.7805 52.4023 16.3547 GPRESSAVG: 49536500 -13.9007 -44.0127 11.9167 -44.0964 54.971 51.8583 11.9198 53.3802 16.4866 TIMING: 49536500 CPU: 59841.3, 0.00849562/step Wall: 59841.3, 0.00849562/step, 1.09381 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49536500 1857.3400 10330.8481 6863.4428 77.1027 -67882.2439 -588.8755 0.0000 0.0000 21644.8322 -27697.5537 305.9213 -49342.3858 -27544.5778 308.5990 252.9699 281.2375 308771.3473 19.1783 19.1857 PRESSURE: 49537000 -12.5224 -81.3277 -112.08 -81.3277 50.6435 -226.437 -112.08 -226.437 676.728 GPRESSURE: 49537000 112.045 194.282 -22.7133 72.3338 99.1629 -246.248 -251.193 -50.4253 570.545 PRESSAVG: 49537000 -11.9487 -84.4266 -3.723 -84.4266 -9.79973 13.346 -3.723 13.346 15.7039 GPRESSAVG: 49537000 -10.5526 -83.6067 -4.85467 -84.3319 -12.5431 15.2269 -2.42062 12.3155 15.3442 TIMING: 49537000 CPU: 59845.6, 0.00845365/step Wall: 59845.6, 0.00845365/step, 1.08723 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49537000 1844.2488 10309.9482 6801.1860 81.9874 -67499.6213 -705.8335 0.0000 0.0000 21811.7569 -27356.3275 308.2806 -49168.0844 -27175.4786 309.1690 238.2831 260.5843 310263.9624 -2.0148 -2.5838 PRESSURE: 49537500 -100.4 -193.808 206.05 -193.808 189.148 49.6674 206.05 49.6674 -319.436 GPRESSURE: 49537500 -104.063 11.9717 245.229 -59.4316 82.9842 -94.085 363.001 -54.319 -209.168 PRESSAVG: 49537500 -49.1073 -41.0489 21.7837 -41.0489 30.5419 -7.63601 21.7837 -7.63601 26.3135 GPRESSAVG: 49537500 -49.4803 -41.7099 22.056 -40.1949 32.678 -7.28731 20.9618 -8.08353 26.4952 TIMING: 49537500 CPU: 59849.8, 0.00846021/step Wall: 59849.8, 0.00846021/step, 1.0869 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49537500 1862.9343 10418.4154 6801.8173 81.2791 -67632.4600 -900.1521 0.0000 0.0000 21923.3986 -27444.7674 309.8585 -49368.1660 -27279.3659 309.5174 -76.8959 -76.7490 309572.1318 2.5827 3.2310 LDB: ============= START OF LOAD BALANCING ============== 59851.8 LDB: ============== END OF LOAD BALANCING =============== 59851.8 LDB: =============== DONE WITH MIGRATION ================ 59851.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59852.1 LDB: Largest compute 1282 load 0.045994 is 15.3% of average load 0.301444 LDB: Average compute 0.010289 is 3.4% of average load 0.301444 LDB: TIME 59852.1 LOAD: AVG 0.301444 MAX 0.32234 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59852.1 LOAD: AVG 0.301444 MAX 0.32234 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59852.1 LOAD: AVG 0.301444 MAX 0.317039 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59852.1 LDB: =============== DONE WITH MIGRATION ================ 59852.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49538000 -340.251 117.909 -38.2716 117.909 106.481 -117.185 -38.2716 -117.185 49.6433 GPRESSURE: 49538000 -246.516 145.796 42.5404 154.74 203.65 -100.974 -240.208 -54.2371 -6.35169 PRESSAVG: 49538000 -29.8714 -49.3477 3.73513 -49.3477 46.8237 -0.743621 3.73513 -0.743621 3.96246 GPRESSAVG: 49538000 -27.546 -47.1856 4.30929 -50.6384 46.7112 0.713246 2.2049 0.533096 2.21826 TIMING: 49538000 CPU: 59854, 0.00845987/step Wall: 59854, 0.00845987/step, 1.08568 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49538000 1880.2964 10417.0860 6762.0379 80.4835 -67681.1557 -630.7041 0.0000 0.0000 21976.6218 -27195.3342 310.6107 -49171.9560 -27021.3285 310.5257 -61.3754 -16.4059 310589.0663 6.9716 7.1278 PRESSURE: 49538500 327.873 293.245 -10.0011 293.245 112.95 88.6985 -10.0011 88.6985 403.648 GPRESSURE: 49538500 409.114 291.071 29.9682 217.066 128.784 -134.711 88.7312 93.6269 326.762 PRESSAVG: 49538500 -59.4023 -72.2031 39.1047 -72.2031 -16.2219 66.3079 39.1047 66.3079 -34.4123 GPRESSAVG: 49538500 -58.373 -71.8949 37.1253 -74.7598 -16.5677 63.7533 38.5106 68.2535 -33.0055 TIMING: 49538500 CPU: 59858.2, 0.00839923/step Wall: 59858.2, 0.00839923/step, 1.07673 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49538500 1838.9774 10409.0963 6817.1998 90.6171 -67672.8085 -690.0358 0.0000 0.0000 21988.1282 -27218.8256 310.7733 -49206.9538 -27055.1155 309.7470 281.4905 288.2201 310350.1059 -36.6788 -35.9821 PRESSURE: 49539000 -165.893 -92.2935 -22.6759 -92.2935 314.006 138.615 -22.6759 138.615 -72.6184 GPRESSURE: 49539000 -87.4078 -65.4413 111.278 -124.272 180.532 98.8875 -28.6852 95.3473 26.5707 PRESSAVG: 49539000 -3.66202 -16.5481 -42.4783 -16.5481 59.2047 51.6476 -42.4783 51.6476 -5.24135 GPRESSAVG: 49539000 -2.24922 -17.0843 -42.2465 -14.9989 59.1482 53.6297 -40.2189 50.7667 -5.42987 TIMING: 49539000 CPU: 59862.4, 0.0084251/step Wall: 59862.4, 0.00842509/step, 1.07888 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49539000 1840.7602 10309.8907 6858.5985 68.6498 -67615.0002 -738.2604 0.0000 0.0000 22130.9068 -27144.4546 312.7913 -49275.3614 -26975.2964 310.5915 25.1649 39.8982 311033.1293 16.7671 17.1564 LDB: ============= START OF LOAD BALANCING ============== 59865.2 LDB: ============== END OF LOAD BALANCING =============== 59865.2 LDB: =============== DONE WITH MIGRATION ================ 59865.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59865.6 LDB: Largest compute 1282 load 0.041994 is 14.0% of average load 0.299703 LDB: Average compute 0.010222 is 3.4% of average load 0.299703 LDB: TIME 59865.6 LOAD: AVG 0.299703 MAX 0.323795 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59865.6 LOAD: AVG 0.299703 MAX 0.323795 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59865.6 LOAD: AVG 0.299703 MAX 0.315526 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59865.6 LDB: =============== DONE WITH MIGRATION ================ 59865.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49539500 15.946 75.179 415.263 75.179 -66.7809 -154.215 415.263 -154.215 -129.089 GPRESSURE: 49539500 -58.2619 143.143 285.773 -88.0038 -2.68942 -216.486 474.575 -27.234 -33.5872 PRESSAVG: 49539500 -64.3562 4.70681 41.8172 4.70681 46.8414 6.61858 41.8172 6.61858 26.7953 GPRESSAVG: 49539500 -65.34 6.05918 40.3949 3.00664 45.5482 5.10984 42.3893 9.17436 26.3165 TIMING: 49539500 CPU: 59866.6, 0.00839222/step Wall: 59866.6, 0.00839223/step, 1.07351 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49539500 1853.3822 10313.2803 6819.6246 79.4007 -67306.3571 -873.5361 0.0000 0.0000 22112.9361 -27001.2693 312.5373 -49114.2054 -26827.0902 311.4945 -59.9746 -31.5129 311273.0032 3.0935 2.1749 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 35.9792 109.429 145.011 109.429 423.91 -281.366 145.011 -281.366 202.352 GPRESSURE: 49540000 88.2568 149.773 152.479 237.293 434.096 -349.959 341.138 -212.357 124.226 PRESSAVG: 49540000 -64.2601 -41.8362 90.6277 -41.8362 81.8179 -40.8635 90.6277 -40.8635 -27.073 GPRESSAVG: 49540000 -65.6143 -44.0013 93.3079 -42.2406 83.6166 -41.1069 89.2136 -42.7736 -26.3714 TIMING: 49540000 CPU: 59870.8, 0.00836915/step Wall: 59870.8, 0.00836915/step, 1.06939 hours remaining, 3882.019531 MB of memory 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 1884.5349 10369.3718 6801.7786 85.5344 -67821.7024 -550.7858 0.0000 0.0000 21947.0555 -27284.2131 310.1928 -49231.2686 -27113.2870 311.7028 220.7470 215.5264 310475.7864 -3.1717 -2.7897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49540000 PRESSURE: 49540500 -91.2318 -17.0827 303.24 -17.0827 -322.497 -215.538 303.24 -215.538 -977.34 GPRESSURE: 49540500 -17.4404 140.471 367.281 -59.7147 -442.319 -36.6683 305.799 -265.175 -883.764 PRESSAVG: 49540500 -96.8803 -20.2572 72.4552 -20.2572 99.2786 61.2314 72.4552 61.2314 -1.96538 GPRESSAVG: 49540500 -96.0065 -21.4265 70.9664 -23.3674 98.5371 63.2411 72.3148 62.152 -2.61451 TIMING: 49540500 CPU: 59875, 0.00840764/step Wall: 59875, 0.00840764/step, 1.07314 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49540500 1848.9316 10292.6589 6878.6681 94.3697 -67738.2977 -630.8688 0.0000 0.0000 21838.2559 -27416.2823 308.6551 -49254.5381 -27231.4353 310.0973 -463.6896 -447.8410 311386.5652 0.1443 -0.0280 LDB: ============= START OF LOAD BALANCING ============== 59878.7 LDB: ============== END OF LOAD BALANCING =============== 59878.7 LDB: =============== DONE WITH MIGRATION ================ 59878.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59879 LDB: Largest compute 130 load 0.043392 is 14.5% of average load 0.300199 LDB: Average compute 0.010251 is 3.4% of average load 0.300199 LDB: TIME 59879 LOAD: AVG 0.300199 MAX 0.320881 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59879 LOAD: AVG 0.300199 MAX 0.320881 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59879 LOAD: AVG 0.300199 MAX 0.316479 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59879 LDB: =============== DONE WITH MIGRATION ================ 59879 Info: useSync: 1 useProxySync: 0 PRESSURE: 49541000 478.599 -318.341 288.206 -318.341 441.985 -78.9898 288.206 -78.9898 -312.467 GPRESSURE: 49541000 344.038 -303.065 241.951 -225.022 424.479 -185.334 233.357 -264.895 -135.267 PRESSAVG: 49541000 -79.7254 -37.5435 0.509346 -37.5435 35.7719 -0.176346 0.509346 -0.176346 11.8681 GPRESSAVG: 49541000 -79.6089 -38.3785 3.42501 -36.4424 36.3297 -1.5022 -1.49905 -0.291223 11.501 TIMING: 49541000 CPU: 59879.2, 0.00840134/step Wall: 59879.2, 0.00840134/step, 1.07117 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49541000 1911.7532 10251.4363 6849.6309 86.8008 -68135.6479 -347.6957 0.0000 0.0000 21808.8184 -27574.9040 308.2390 -49383.7224 -27411.6740 309.2190 202.7059 211.0835 309754.4642 -10.6951 -10.5927 PRESSURE: 49541500 142.869 -109.793 -196.287 -109.793 -288.971 609.291 -196.287 609.291 405.385 GPRESSURE: 49541500 69.3911 -39.699 -236.54 -263.152 -252.531 334.46 -37.0055 417.672 428.106 PRESSAVG: 49541500 11.708 4.29292 65.1945 4.29292 45.9155 31.6003 65.1945 31.6003 45.4313 GPRESSAVG: 49541500 9.50583 5.61568 67.4915 1.7429 46.1917 33.2629 67.5483 30.5514 45.1503 TIMING: 49541500 CPU: 59883.4, 0.00839574/step Wall: 59883.4, 0.00839574/step, 1.06929 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49541500 1864.6525 10309.4371 6834.6725 88.5649 -67687.4591 -735.1027 0.0000 0.0000 21914.2626 -27410.9722 309.7293 -49325.2348 -27236.3330 309.4143 86.4275 81.6551 310566.6191 34.3516 33.6159 PRESSURE: 49542000 561.17 -155.956 -116.207 -155.956 16.3346 145.741 -116.207 145.741 207.608 GPRESSURE: 49542000 406.288 23.7954 -97.7331 -264.011 102.915 157.757 -128.363 227.443 326.88 PRESSAVG: 49542000 -32.8143 -28.6537 -38.988 -28.6537 15.0152 -25.6229 -38.988 -25.6229 14.2338 GPRESSAVG: 49542000 -32.5124 -29.0016 -40.3334 -32.2287 14.7242 -26.6653 -38.7697 -24.9776 14.925 TIMING: 49542000 CPU: 59887.6, 0.00834299/step Wall: 59887.6, 0.008343/step, 1.06141 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49542000 1892.9807 10394.5668 6793.6868 80.6328 -67660.7522 -825.8328 0.0000 0.0000 22055.7886 -27268.9292 311.7296 -49324.7178 -27091.1171 309.1367 261.7043 278.6945 310481.0489 -1.1884 -0.9544 LDB: ============= START OF LOAD BALANCING ============== 59892.1 LDB: ============== END OF LOAD BALANCING =============== 59892.1 LDB: =============== DONE WITH MIGRATION ================ 59892.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59892.4 LDB: Largest compute 1150 load 0.043526 is 14.5% of average load 0.300936 LDB: Average compute 0.010268 is 3.4% of average load 0.300936 LDB: TIME 59892.4 LOAD: AVG 0.300936 MAX 0.326483 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59892.4 LOAD: AVG 0.300936 MAX 0.326483 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59892.4 LOAD: AVG 0.300936 MAX 0.316874 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59892.4 LDB: =============== DONE WITH MIGRATION ================ 59892.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49542500 390.594 -116.28 -29.8766 -116.28 250.496 -207.19 -29.8766 -207.19 226.684 GPRESSURE: 49542500 476.518 -69.9084 52.9062 12.5076 186.483 -329.218 -140.936 -322.79 307.922 PRESSAVG: 49542500 -123.145 -44.0391 -14.8843 -44.0391 43.2413 24.4974 -14.8843 24.4974 12.4947 GPRESSAVG: 49542500 -121.996 -40.9585 -13.7698 -43.1713 43.9697 21.4742 -12.0057 23.9679 11.7326 TIMING: 49542500 CPU: 59891.8, 0.00841085/step Wall: 59891.8, 0.00841085/step, 1.06888 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49542500 1915.8812 10341.8352 6813.4548 85.5130 -67834.5969 -538.2694 0.0000 0.0000 22051.3621 -27164.8201 311.6671 -49216.1822 -26986.6757 311.5803 289.2579 323.6410 310805.8871 -22.4696 -22.0979 PRESSURE: 49543000 501.717 474.714 432.053 474.714 -150.152 163.409 432.053 163.409 -182.799 GPRESSURE: 49543000 454.753 489.837 298.95 561.099 -11.0329 135.997 407.564 145.656 -194.277 PRESSAVG: 49543000 -55.4991 -43.9203 32.4738 -43.9203 80.3316 -14.7288 32.4738 -14.7288 14.0346 GPRESSAVG: 49543000 -54.1905 -45.6275 32.1401 -42.7234 81.7209 -13.3617 30.2724 -17.1585 13.7116 TIMING: 49543000 CPU: 59896, 0.00843737/step Wall: 59896, 0.00843737/step, 1.07108 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49543000 1842.1822 10263.1373 6894.2659 72.7273 -67552.0063 -690.4148 0.0000 0.0000 21756.6064 -27413.5020 307.5011 -49170.1084 -27237.6938 310.5689 56.2554 83.1476 310006.0763 12.9557 13.7473 PRESSURE: 49543500 32.9162 -363.317 -158.29 -363.317 577.969 165.929 -158.29 165.929 54.5486 GPRESSURE: 49543500 109.756 -363.736 -263.099 -264.416 610.578 86.6177 -213.488 296.527 -16.3968 PRESSAVG: 49543500 -27.0362 -26.587 5.59502 -26.587 57.7955 74.4652 5.59502 74.4652 29.7944 GPRESSAVG: 49543500 -25.8584 -26.5186 5.08549 -25.367 57.896 73.4417 6.09899 75.1961 29.8985 TIMING: 49543500 CPU: 59900.2, 0.00841161/step Wall: 59900.2, 0.00841162/step, 1.06664 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49543500 1869.0742 10324.6828 6825.1311 88.6137 -67869.2184 -425.2591 0.0000 0.0000 21853.2418 -27333.7339 308.8669 -49186.9758 -27160.4045 309.5141 221.8114 234.6456 309797.6238 20.1846 20.6454 LDB: ============= START OF LOAD BALANCING ============== 59905.6 LDB: ============== END OF LOAD BALANCING =============== 59905.6 LDB: =============== DONE WITH MIGRATION ================ 59905.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59905.9 LDB: Largest compute 130 load 0.043144 is 14.3% of average load 0.300890 LDB: Average compute 0.010260 is 3.4% of average load 0.300890 LDB: TIME 59905.9 LOAD: AVG 0.30089 MAX 0.326847 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59905.9 LOAD: AVG 0.30089 MAX 0.326847 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59905.9 LOAD: AVG 0.30089 MAX 0.316876 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59905.9 LDB: =============== DONE WITH MIGRATION ================ 59905.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49544000 174.045 120.843 353.636 120.843 11.5075 -30.8865 353.636 -30.8865 190.887 GPRESSURE: 49544000 348.216 383.093 326.053 110.535 56.2097 63.2054 270.94 86.4014 87.2533 PRESSAVG: 49544000 -48.6148 -41.2285 46.8242 -41.2285 53.0165 84.277 46.8242 84.277 21.5908 GPRESSAVG: 49544000 -50.5742 -40.9226 44.3781 -43.1096 54.6058 86.1329 49.634 82.7538 20.7916 TIMING: 49544000 CPU: 59904.5, 0.00849438/step Wall: 59904.5, 0.00849438/step, 1.07595 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49544000 1896.6344 10256.1608 6909.1001 83.7832 -67954.1392 -535.0709 0.0000 0.0000 22114.0876 -27229.4439 312.5536 -49343.5315 -27057.4700 309.9573 125.4797 163.8931 308883.8080 8.6642 8.2744 PRESSURE: 49544500 -138.549 50.6603 176.155 50.6603 -488.875 -234.525 176.155 -234.525 -42.603 GPRESSURE: 49544500 -221.445 93.0178 -23.0044 90.1956 -330.41 -187.065 253.048 -251.283 -41.9644 PRESSAVG: 49544500 -17.1809 8.96802 -8.95215 8.96802 49.4051 11.2468 -8.95215 11.2468 -37.1608 GPRESSAVG: 49544500 -21.2486 9.75855 -10.0058 6.79908 50.4419 10.9025 -8.66756 14.3578 -35.6078 TIMING: 49544500 CPU: 59908.7, 0.00841358/step Wall: 59908.7, 0.00841358/step, 1.06455 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49544500 1885.6365 10309.7598 6796.5738 72.4798 -67737.0379 -625.0719 0.0000 0.0000 22050.7163 -27246.9435 311.6579 -49297.6598 -27069.0923 310.9976 -223.3424 -197.9400 310594.4492 -1.6455 -2.1382 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 303.786 396.334 -97.0446 396.334 408.531 64.4435 -97.0446 64.4435 -666.66 GPRESSURE: 49545000 159.226 393.177 -128.66 361.189 477.508 -13.6463 -225.6 -44.2433 -522.94 PRESSAVG: 49545000 -73.8089 10.119 -42.0557 10.119 63.5103 36.0983 -42.0557 36.0983 -11.8099 GPRESSAVG: 49545000 -74.3847 9.00378 -41.4784 10.7791 62.5116 36.3483 -45.3717 32.5644 -10.5983 TIMING: 49545000 CPU: 59912.9, 0.00848252/step Wall: 59912.9, 0.00848252/step, 1.0721 hours remaining, 3882.019531 MB of memory 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 1958.4351 10331.9522 6825.4418 81.1938 -67953.1356 -520.7196 0.0000 0.0000 22052.7914 -27224.0410 311.6873 -49276.8324 -27055.6422 309.8498 15.2189 37.9316 309829.8236 -7.3695 -7.4905 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49545000 PRESSURE: 49545500 -399.992 -478.086 375.477 -478.086 -267.254 -30.7912 375.477 -30.7912 -544.701 GPRESSURE: 49545500 -528.753 -386.803 562.519 -371.056 -186.343 86.6299 360.641 -428.277 -434.332 PRESSAVG: 49545500 -34.5565 -1.20154 -13.7857 -1.20154 91.9535 -21.4077 -13.7857 -21.4077 18.2902 GPRESSAVG: 49545500 -34.3347 1.0623 -11.3704 -1.83608 92.7721 -20.5151 -13.3143 -19.181 19.0332 TIMING: 49545500 CPU: 59917.1, 0.00841863/step Wall: 59917.1, 0.00841863/step, 1.06285 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49545500 1848.9477 10412.2474 6785.5067 72.2759 -67729.2471 -704.5368 0.0000 0.0000 21938.5790 -27376.2273 310.0730 -49314.8063 -27189.5864 309.8307 -403.9823 -383.1426 311551.5005 25.2291 25.8235 LDB: ============= START OF LOAD BALANCING ============== 59919.1 LDB: ============== END OF LOAD BALANCING =============== 59919.1 LDB: =============== DONE WITH MIGRATION ================ 59919.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59919.4 LDB: Largest compute 89 load 0.040398 is 13.5% of average load 0.299145 LDB: Average compute 0.010221 is 3.4% of average load 0.299145 LDB: TIME 59919.4 LOAD: AVG 0.299145 MAX 0.320868 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59919.4 LOAD: AVG 0.299145 MAX 0.320868 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59919.4 LOAD: AVG 0.299145 MAX 0.315581 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59919.4 LDB: =============== DONE WITH MIGRATION ================ 59919.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49546000 609.44 -47.9369 100.633 -47.9369 726.073 438.634 100.633 438.634 -102.16 GPRESSURE: 49546000 587.54 -245.476 105.131 7.32379 703.654 445.008 113.183 396.604 5.91305 PRESSAVG: 49546000 18.2751 21.0431 4.54227 21.0431 -19.4314 69.7942 4.54227 69.7942 -39.8873 GPRESSAVG: 49546000 15.3168 20.3212 5.00252 18.7325 -18.4801 71.214 4.31161 70.4363 -38.6298 TIMING: 49546000 CPU: 59921.3, 0.00836544/step Wall: 59921.3, 0.00836544/step, 1.05498 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49546000 1938.6667 10437.4641 6832.2716 82.6744 -67749.9826 -545.7104 0.0000 0.0000 21875.6745 -27128.9417 309.1840 -49004.6162 -26960.4289 310.5036 411.1176 432.3689 310740.4174 -13.6812 -13.9310 PRESSURE: 49546500 101.432 107.865 -207.303 107.865 6.66757 12.514 -207.303 12.514 -354.771 GPRESSURE: 49546500 248.549 236.592 -116.616 110.034 -24.836 -33.4905 -35.2514 -28.6166 -367.715 PRESSAVG: 49546500 -11.4314 -2.19227 -30.6313 -2.19227 29.5313 7.8839 -30.6313 7.8839 15.5833 GPRESSAVG: 49546500 -10.4353 -2.57454 -27.7854 -2.26068 30.2721 7.56352 -28.8633 9.77744 16.3239 TIMING: 49546500 CPU: 59925.5, 0.00833778/step Wall: 59925.5, 0.00833778/step, 1.05033 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49546500 1863.5310 10340.2845 6786.7557 85.2080 -67688.8431 -775.6558 0.0000 0.0000 22032.6436 -27356.0761 311.4025 -49388.7197 -27182.2857 309.9858 -82.2240 -48.0005 310241.2274 11.2277 12.0536 PRESSURE: 49547000 840.049 -359.594 309.522 -359.594 543.174 -42.0333 309.522 -42.0333 278.7 GPRESSURE: 49547000 761.758 -136.334 359.208 -258.668 640.069 38.4422 264.641 -165.218 256.314 PRESSAVG: 49547000 -39.3475 -34.2183 13.068 -34.2183 31.6931 31.5678 13.068 31.5678 5.55673 GPRESSAVG: 49547000 -41.1854 -31.6605 13.1398 -34.4064 33.0276 33.1953 12.1216 30.8678 5.7633 TIMING: 49547000 CPU: 59929.7, 0.00841954/step Wall: 59929.7, 0.00841954/step, 1.05946 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49547000 1856.4621 10318.9707 6817.8496 77.6898 -67761.1478 -532.5334 0.0000 0.0000 21673.7335 -27548.9754 306.3298 -49222.7090 -27384.6902 309.0909 553.9746 552.7133 310789.9563 -0.6992 -0.7982 LDB: ============= START OF LOAD BALANCING ============== 59932.5 LDB: ============== END OF LOAD BALANCING =============== 59932.5 LDB: =============== DONE WITH MIGRATION ================ 59932.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59932.8 LDB: Largest compute 3238 load 0.041481 is 13.9% of average load 0.298999 LDB: Average compute 0.010239 is 3.4% of average load 0.298999 LDB: TIME 59932.8 LOAD: AVG 0.298999 MAX 0.326116 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59932.8 LOAD: AVG 0.298999 MAX 0.326116 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59932.8 LOAD: AVG 0.298999 MAX 0.315139 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59932.8 LDB: =============== DONE WITH MIGRATION ================ 59932.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49547500 -51.8242 -265.237 -86.8137 -265.237 -250.422 85.9632 -86.8137 85.9632 422.562 GPRESSURE: 49547500 -189.011 -152.357 -109.929 -256.598 -3.66967 89.0169 -82.8916 265.446 398.363 PRESSAVG: 49547500 -62.7862 -4.89368 60.2712 -4.89368 15.1278 -4.03917 60.2712 -4.03917 -10.9883 GPRESSAVG: 49547500 -62.0565 -4.62229 57.7129 -4.77193 13.4576 -5.25394 58.706 -2.7762 -10.013 TIMING: 49547500 CPU: 59933.9, 0.00839388/step Wall: 59933.9, 0.00839388/step, 1.05506 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49547500 1838.3586 10391.8773 6858.5963 94.5640 -67838.6425 -512.8150 0.0000 0.0000 21786.9821 -27381.0792 307.9304 -49168.0613 -27218.9410 308.5446 40.1053 68.5608 311118.4242 -19.5489 -19.5373 PRESSURE: 49548000 -490.048 -24.674 -291.285 -24.674 414.022 -109.105 -291.285 -109.105 -131.06 GPRESSURE: 49548000 -297.599 227.443 -265.606 -137.163 223.032 -25.9288 -460.192 39.6363 -80.8014 PRESSAVG: 49548000 -15.5773 -12.9779 12.7383 -12.9779 32.1279 -9.09612 12.7383 -9.09612 -6.08644 GPRESSAVG: 49548000 -14.7109 -10.8239 13.3646 -15.3293 32.5548 -8.21566 14.8565 -10.2636 -6.01039 TIMING: 49548000 CPU: 59938.1, 0.00836403/step Wall: 59938.1, 0.00836403/step, 1.05015 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49548000 1878.4445 10313.2216 6810.0289 87.2627 -67926.4779 -464.1346 0.0000 0.0000 21780.4173 -27521.2377 307.8376 -49301.6549 -27352.7926 309.4263 -69.0283 -51.7892 311733.4474 3.4880 3.9445 PRESSURE: 49548500 -5.49498 -34.8399 275.887 -34.8399 -316.079 144.046 275.887 144.046 -120.095 GPRESSURE: 49548500 -32.147 -55.0016 255.628 91.4444 -256.633 -81.2476 303.654 123.807 -127.892 PRESSAVG: 49548500 36.1574 27.9859 0.67462 27.9859 13.7636 -38.061 0.67462 -38.061 -3.49541 GPRESSAVG: 49548500 34.9936 26.5651 0.822395 27.1496 14.0534 -39.832 -0.916968 -35.4909 -2.27474 TIMING: 49548500 CPU: 59942.3, 0.00840572/step Wall: 59942.3, 0.00840572/step, 1.05422 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49548500 1898.2471 10339.4242 6792.5052 78.9342 -67977.2155 -600.4730 0.0000 0.0000 22164.1718 -27304.4060 313.2615 -49468.5778 -27117.9465 309.5117 -147.2232 -138.8906 310724.1911 15.4752 15.5908 LDB: ============= START OF LOAD BALANCING ============== 59945.9 LDB: ============== END OF LOAD BALANCING =============== 59945.9 LDB: =============== DONE WITH MIGRATION ================ 59945.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59946.3 LDB: Largest compute 140 load 0.044264 is 14.8% of average load 0.299614 LDB: Average compute 0.010203 is 3.4% of average load 0.299614 LDB: TIME 59946.3 LOAD: AVG 0.299614 MAX 0.333217 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59946.3 LOAD: AVG 0.299614 MAX 0.333217 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59946.3 LOAD: AVG 0.299614 MAX 0.315389 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59946.3 LDB: =============== DONE WITH MIGRATION ================ 59946.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49549000 -354.518 123.638 -189.397 123.638 -390.383 -56.6216 -189.397 -56.6216 296.452 GPRESSURE: 49549000 -215.242 110.776 -175.877 206.811 -359.615 -90.0456 -130.888 18.2115 267.557 PRESSAVG: 49549000 -71.3717 -45.5792 2.30458 -45.5792 -25.4264 -4.10913 2.30458 -4.10913 8.69625 GPRESSAVG: 49549000 -71.4317 -45.3941 3.10715 -42.8803 -25.469 -2.82303 3.13821 -9.59665 7.46283 TIMING: 49549000 CPU: 59946.5, 0.00842406/step Wall: 59946.5, 0.00842406/step, 1.05535 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49549000 1912.9622 10355.9520 6843.0779 89.3379 -67726.4133 -606.1055 0.0000 0.0000 21930.1086 -27201.0801 309.9533 -49131.1887 -27037.2380 310.2142 -149.4830 -102.4334 312397.2330 -29.3673 -29.8126 PRESSURE: 49549500 9.23917 -266.065 216.223 -266.065 160.134 158.214 216.223 158.214 -611.434 GPRESSURE: 49549500 137.184 -33.9367 150.379 -124.683 104.138 238.806 113.872 31.8213 -654.909 PRESSAVG: 49549500 -37.795 -42.6007 6.664 -42.6007 55.4985 50.0496 6.664 50.0496 0.704696 GPRESSAVG: 49549500 -36.617 -41.5817 5.69711 -46.6131 55.901 51.4626 5.95469 51.7925 1.36935 TIMING: 49549500 CPU: 59950.7, 0.00836898/step Wall: 59950.7, 0.00836898/step, 1.04728 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49549500 1886.0586 10337.6215 6864.1208 74.7592 -67695.1139 -632.2082 0.0000 0.0000 22003.5098 -27161.2523 310.9907 -49164.7621 -26987.1725 310.6528 -147.3535 -137.8624 310941.8849 6.1361 6.8844 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 189.511 14.3106 -33.5437 14.3106 111.169 214.46 -33.5437 214.46 24.7769 GPRESSURE: 49550000 45.7716 48.8128 -55.0467 -58.4741 362.821 98.7597 -175.197 231.98 0.361857 PRESSAVG: 49550000 11.4402 16.5289 -45.9106 16.5289 20.9634 -2.65127 -45.9106 -2.65127 19.5902 GPRESSAVG: 49550000 10.2156 16.1809 -48.6654 15.9027 21.5549 -3.38112 -43.4318 -3.07843 22.4335 TIMING: 49550000 CPU: 59954.9, 0.00840444/step Wall: 59954.9, 0.00840445/step, 1.05056 hours remaining, 3882.019531 MB of memory 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 1838.0354 10358.9612 6824.9290 86.1571 -67731.4823 -687.1223 0.0000 0.0000 21954.7199 -27355.8019 310.3012 -49310.5219 -27181.7718 309.8027 108.4856 136.3181 310653.2998 17.3313 18.0680 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49550000 LDB: ============= START OF LOAD BALANCING ============== 59959.4 LDB: ============== END OF LOAD BALANCING =============== 59959.4 LDB: =============== DONE WITH MIGRATION ================ 59959.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59959.7 LDB: Largest compute 490 load 0.042912 is 14.4% of average load 0.298281 LDB: Average compute 0.010220 is 3.4% of average load 0.298281 LDB: TIME 59959.7 LOAD: AVG 0.298281 MAX 0.333632 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59959.7 LOAD: AVG 0.298281 MAX 0.333632 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59959.7 LOAD: AVG 0.298281 MAX 0.314275 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59959.7 LDB: =============== DONE WITH MIGRATION ================ 59959.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49550500 61.2734 279.915 8.67955 279.915 140.687 225.575 8.67955 225.575 81.6384 GPRESSURE: 49550500 166.998 189.868 -55.2654 193.374 257.535 299.86 23.7195 78.1062 -21.9074 PRESSAVG: 49550500 20.4632 8.80082 -10.8821 8.80082 59.4402 -39.5521 -10.8821 -39.5521 -1.71349 GPRESSAVG: 49550500 20.8804 10.0032 -8.35458 8.06701 59.8807 -37.9544 -13.107 -38.851 -2.99416 TIMING: 49550500 CPU: 59959.1, 0.00842847/step Wall: 59959.1, 0.00842847/step, 1.05239 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49550500 1851.6409 10341.3135 6842.1230 89.6427 -67335.9810 -733.2385 0.0000 0.0000 21857.7082 -27086.7912 308.9300 -48944.4994 -26908.9904 310.2137 94.5330 134.2083 311661.6345 26.0633 25.9223 PRESSURE: 49551000 70.9656 -110.255 -167.096 -110.255 -567.09 -41.2195 -167.096 -41.2195 -123.838 GPRESSURE: 49551000 175.382 -145.991 -295.772 -148.922 -488.229 27.0168 -148.847 -205.077 -268.728 PRESSAVG: 49551000 -8.96301 8.56537 -24.124 8.56537 23.8217 -31.3016 -24.124 -31.3016 16.7676 GPRESSAVG: 49551000 -7.98073 8.35368 -25.2623 11.7378 22.5272 -30.2788 -25.7479 -29.6337 19.4827 TIMING: 49551000 CPU: 59963.3, 0.00835342/step Wall: 59963.3, 0.00835342/step, 1.04186 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49551000 1891.9616 10369.3636 6863.4105 90.3565 -67774.5186 -581.0148 0.0000 0.0000 22088.9172 -27051.5241 312.1979 -49140.4413 -26877.8126 311.1626 -206.6539 -193.8581 310936.0295 10.5421 11.3431 PRESSURE: 49551500 -64.193 -139.621 -67.5706 -139.621 -274.65 62.5556 -67.5706 62.5556 -717.238 GPRESSURE: 49551500 -237.704 -28.4116 -10.3765 -144.407 -99.1251 -88.8907 -52.818 -70.6089 -651.167 PRESSAVG: 49551500 -25.2273 45.7665 -13.6002 45.7665 -18.2157 8.03354 -13.6002 8.03354 -12.92 GPRESSAVG: 49551500 -26.9872 47.8919 -12.2323 43.1945 -19.9137 8.26076 -14.2928 8.82397 -13.5344 TIMING: 49551500 CPU: 59967.5, 0.00842356/step Wall: 59967.5, 0.00842356/step, 1.04944 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49551500 1860.9680 10424.6461 6829.6918 83.1203 -67556.7626 -745.3607 0.0000 0.0000 21947.7903 -27155.9068 310.2032 -49103.6971 -26978.1541 311.2993 -352.0269 -329.3321 311419.8419 -18.7877 -20.1451 LDB: ============= START OF LOAD BALANCING ============== 59972.8 LDB: ============== END OF LOAD BALANCING =============== 59972.8 LDB: =============== DONE WITH MIGRATION ================ 59972.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59973.1 LDB: Largest compute 2882 load 0.041517 is 13.9% of average load 0.298422 LDB: Average compute 0.010219 is 3.4% of average load 0.298422 LDB: TIME 59973.1 LOAD: AVG 0.298422 MAX 0.32102 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59973.1 LOAD: AVG 0.298422 MAX 0.32102 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59973.1 LOAD: AVG 0.298422 MAX 0.314833 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59973.1 LDB: =============== DONE WITH MIGRATION ================ 59973.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49552000 -409.963 -176.066 381.804 -176.066 -96.071 -508.3 381.804 -508.3 -185.025 GPRESSURE: 49552000 -278.227 -275.236 276.672 -228.077 -88.0502 -233.19 303.027 -343.17 -283.258 PRESSAVG: 49552000 -61.7779 2.18449 30.7603 2.18449 -13.8214 87.4548 30.7603 87.4548 37.5788 GPRESSAVG: 49552000 -61.3669 0.323408 27.6355 2.27657 -15.124 87.781 30.6408 88.3517 39.2949 TIMING: 49552000 CPU: 59971.7, 0.00842876/step Wall: 59971.7, 0.00842876/step, 1.04891 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49552000 1861.4650 10481.5313 6794.4511 86.9248 -67946.9678 -568.4997 0.0000 0.0000 21877.0429 -27414.0524 309.2033 -49291.0954 -27238.7011 310.8729 -230.3533 -216.5117 311625.2932 -12.6735 -12.3987 PRESSURE: 49552500 -172.254 144.233 -114.535 144.233 529.174 -95.4585 -114.535 -95.4585 106.258 GPRESSURE: 49552500 -61.6285 122.143 -105.061 389.664 422.998 -168.225 72.5093 130.28 147.018 PRESSAVG: 49552500 -12.1344 2.43718 -11.2073 2.43718 -2.76891 -17.3569 -11.2073 -17.3569 17.2683 GPRESSAVG: 49552500 -14.5146 2.79072 -11.428 1.7418 -2.35828 -18.9515 -10.8269 -18.2801 18.7062 TIMING: 49552500 CPU: 59975.9, 0.00841061/step Wall: 59975.9, 0.00841061/step, 1.04549 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49552500 1901.9920 10346.6655 6778.4027 78.5891 -68090.4671 -398.8124 0.0000 0.0000 21885.2981 -27498.3319 309.3200 -49383.6301 -27327.7199 309.6462 154.3923 169.4627 310528.9208 0.7884 0.6111 PRESSURE: 49553000 -106.497 -222.715 178.851 -222.715 389.644 -95.9702 178.851 -95.9702 -175.763 GPRESSURE: 49553000 -131.437 -42.3455 107.475 -53.6012 553.686 8.26277 247.93 -55.7691 -276.507 PRESSAVG: 49553000 -1.69185 -33.7234 24.3862 -33.7234 50.3392 18.5185 24.3862 18.5185 4.62961 GPRESSAVG: 49553000 -2.28413 -33.4851 25.2401 -33.518 49.2395 18.3053 24.1858 17.0293 6.81809 TIMING: 49553000 CPU: 59980.1, 0.00837459/step Wall: 59980.1, 0.00837459/step, 1.03984 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49553000 1870.3169 10383.7665 6870.2716 79.0705 -67946.8163 -499.2260 0.0000 0.0000 21966.4153 -27276.2016 310.4665 -49242.6169 -27102.7114 309.4153 35.7945 48.5806 311248.6447 17.7590 17.9245 PRESSURE: 49553500 -256.679 59.9784 -160.819 59.9784 -166.49 236.08 -160.819 236.08 -63.3354 GPRESSURE: 49553500 -74.2035 95.7004 -111.617 86.3535 -146.411 287.953 162.195 161.74 -257.448 PRESSAVG: 49553500 -29.4973 -12.2868 -76.6175 -12.2868 62.0289 33.2791 -76.6175 33.2791 36.4105 GPRESSAVG: 49553500 -29.4161 -15.4085 -77.3717 -11.1012 64.2145 32.5201 -74.8115 34.4561 35.3183 TIMING: 49553500 CPU: 59984.3, 0.0083607/step Wall: 59984.3, 0.0083607/step, 1.03696 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49553500 1880.6732 10186.2928 6816.2400 83.0634 -67867.2260 -721.9382 0.0000 0.0000 22139.4609 -27483.4339 312.9122 -49622.8948 -27298.9371 310.4860 -162.1681 -159.3544 309559.0251 22.9807 23.3722 LDB: ============= START OF LOAD BALANCING ============== 59986.2 LDB: ============== END OF LOAD BALANCING =============== 59986.2 LDB: =============== DONE WITH MIGRATION ================ 59986.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59986.6 LDB: Largest compute 3191 load 0.043713 is 14.6% of average load 0.300249 LDB: Average compute 0.010261 is 3.4% of average load 0.300249 LDB: TIME 59986.6 LOAD: AVG 0.300249 MAX 0.32032 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 59986.6 LOAD: AVG 0.300249 MAX 0.32032 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 59986.6 LOAD: AVG 0.300249 MAX 0.316279 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 59986.6 LDB: =============== DONE WITH MIGRATION ================ 59986.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49554000 -447.548 22.0664 -253.108 22.0664 29.3578 288.29 -253.108 288.29 -29.7727 GPRESSURE: 49554000 -331.985 -46.5497 -221.09 141.535 24.4527 146.106 42.3809 126.3 -97.1022 PRESSAVG: 49554000 -27.1467 28.3549 -1.78687 28.3549 17.8636 16.7226 -1.78687 16.7226 14.1126 GPRESSAVG: 49554000 -26.7495 28.999 -2.80282 30.4792 16.3826 16.1613 -0.644719 17.882 14.8683 TIMING: 49554000 CPU: 59988.5, 0.00840094/step Wall: 59988.5, 0.00840094/step, 1.04078 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49554000 1845.7325 10336.7288 6785.4266 74.4398 -67802.6877 -564.8361 0.0000 0.0000 21976.3766 -27348.8195 310.6072 -49325.1961 -27184.8959 309.2299 -149.3211 -134.8782 310523.5267 1.6099 1.5005 PRESSURE: 49554500 -158.221 29.283 -87.588 29.283 -542.216 140.404 -87.588 140.404 -444.462 GPRESSURE: 49554500 -118.6 -147.259 -55.9231 -5.94572 -503.028 25.4097 -127.532 94.2931 -383.605 PRESSAVG: 49554500 6.84904 4.69485 11.0931 4.69485 -50.1324 45.6655 11.0931 45.6655 2.96232 GPRESSAVG: 49554500 8.01327 7.20721 10.7086 6.12137 -51.5438 45.9104 8.27241 42.6492 2.21094 TIMING: 49554500 CPU: 59992.7, 0.00841517/step Wall: 59992.7, 0.00841517/step, 1.04138 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49554500 1833.9799 10232.3290 6799.0210 79.1348 -67788.4485 -560.3589 0.0000 0.0000 22018.9071 -27385.4356 311.2084 -49404.3427 -27211.8538 309.5206 -381.6331 -335.0776 311697.5778 -13.4403 -13.7732 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: 49555000 184.765 356.295 -322.281 356.295 389.388 27.5446 -322.281 27.5446 62.9934 GPRESSURE: 49555000 110.607 285.974 -448.038 330.439 375.134 70.2319 -214.935 33.976 214.071 PRESSAVG: 49555000 -51.8337 27.4932 -21.056 27.4932 51.3782 11.2017 -21.056 11.2017 8.17845 GPRESSAVG: 49555000 -52.3341 29.1523 -22.1033 26.4906 52.6695 13.1683 -21.37 10.6187 7.43841 TIMING: 49555000 CPU: 59996.9, 0.0084161/step Wall: 59996.9, 0.0084161/step, 1.04032 hours remaining, 3882.019531 MB of memory 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 1855.3216 10218.1319 6760.4006 89.1794 -67769.8578 -577.1707 0.0000 0.0000 22060.5429 -27363.4521 311.7968 -49423.9950 -27189.3682 310.2759 212.3821 233.2706 311296.8067 2.5743 2.5913 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49555000 LDB: ============= START OF LOAD BALANCING ============== 59999.7 LDB: ============== END OF LOAD BALANCING =============== 59999.7 LDB: =============== DONE WITH MIGRATION ================ 59999.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60000 LDB: Largest compute 87 load 0.041867 is 13.9% of average load 0.301117 LDB: Average compute 0.010266 is 3.4% of average load 0.301117 LDB: TIME 60000 LOAD: AVG 0.301117 MAX 0.324689 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 60000 LOAD: AVG 0.301117 MAX 0.324689 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 60000 LOAD: AVG 0.301117 MAX 0.317246 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 60000 LDB: =============== DONE WITH MIGRATION ================ 60000 Info: useSync: 1 useProxySync: 0 PRESSURE: 49555500 -663.821 200.106 -319.904 200.106 -283.875 -136.624 -319.904 -136.624 -18.4227 GPRESSURE: 49555500 -566.934 -7.87676 -339.305 337.827 -307.887 -17.0001 -365.945 -89.0692 -26.1867 PRESSAVG: 49555500 -28.5532 26.583 -4.57359 26.583 19.6565 57.6447 -4.57359 57.6447 10.011 GPRESSAVG: 49555500 -25.7941 24.2419 -3.7202 28.0416 20.3783 55.2151 -2.4522 59.0769 11.7429 TIMING: 49555500 CPU: 60001.1, 0.00842613/step Wall: 60001.1, 0.00842612/step, 1.04039 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49555500 1872.0943 10316.2276 6835.1946 89.5400 -67860.4232 -632.0250 0.0000 0.0000 21915.2267 -27464.1649 309.7430 -49379.3916 -27291.6582 309.5417 -322.0397 -300.3360 312158.2234 0.3714 2.1090 PRESSURE: 49556000 -383.5 32.9392 -62.2238 32.9392 -183.575 -125.346 -62.2238 -125.346 -265.87 GPRESSURE: 49556000 -268.975 35.1656 -40.7721 232.97 -234.399 60.6017 86.311 -75.5563 -261.834 PRESSAVG: 49556000 -16.9972 40.1721 -7.08027 40.1721 13.0765 17.7792 -7.08027 17.7792 30.2825 GPRESSAVG: 49556000 -15.9254 41.1795 -7.08297 40.0287 13.3734 16.0431 -9.32177 18.2605 29.0157 TIMING: 49556000 CPU: 60005.3, 0.00838721/step Wall: 60005.3, 0.00838721/step, 1.03442 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49556000 1894.2085 10279.1888 6836.6452 86.0719 -67773.0505 -515.3821 0.0000 0.0000 21936.9787 -27255.3396 310.0504 -49192.3183 -27079.4882 309.9086 -277.6484 -255.0693 312171.1008 8.7873 8.8213 PRESSURE: 49556500 249.713 109.965 -17.0407 109.965 -101.914 -24.3211 -17.0407 -24.3211 387.981 GPRESSURE: 49556500 152.564 -36.297 153.961 -16.7865 -26.4242 234.917 -72.0179 13.6166 464.161 PRESSAVG: 49556500 -28.6064 8.98675 37.8385 8.98675 -6.62837 -23.6421 37.8385 -23.6421 -9.38071 GPRESSAVG: 49556500 -27.6305 8.66946 37.1957 10.1278 -5.0667 -22.4753 36.3104 -26.3999 -9.90371 TIMING: 49556500 CPU: 60009.5, 0.00839244/step Wall: 60009.5, 0.00839244/step, 1.0339 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49556500 1834.6487 10308.6687 6859.9142 75.6497 -67971.0797 -314.7963 0.0000 0.0000 22013.9784 -27193.0164 311.1387 -49206.9948 -27017.7072 310.2752 178.5934 196.7667 311277.5331 -14.8718 -14.2003 LDB: ============= START OF LOAD BALANCING ============== 60013.1 LDB: ============== END OF LOAD BALANCING =============== 60013.1 LDB: =============== DONE WITH MIGRATION ================ 60013.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60013.5 LDB: Largest compute 87 load 0.042731 is 14.3% of average load 0.299182 LDB: Average compute 0.010183 is 3.4% of average load 0.299182 LDB: TIME 60013.5 LOAD: AVG 0.299182 MAX 0.321581 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 60013.5 LOAD: AVG 0.299182 MAX 0.321581 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 60013.5 LOAD: AVG 0.299182 MAX 0.315485 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 60013.5 LDB: =============== DONE WITH MIGRATION ================ 60013.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49557000 -356.107 424.4 162.468 424.4 -347.525 195.744 162.468 195.744 -128.574 GPRESSURE: 49557000 -371.294 398.448 104.16 445.613 -397.27 220.954 210.688 -92.794 -4.04613 PRESSAVG: 49557000 -16.935 -33.1487 32.9841 -33.1487 31.9879 1.28733 32.9841 1.28733 -8.54327 GPRESSAVG: 49557000 -16.3094 -33.65 30.8471 -34.4986 30.3216 1.36503 32.9217 0.180019 -8.50612 TIMING: 49557000 CPU: 60013.7, 0.00842013/step Wall: 60013.7, 0.00842013/step, 1.03614 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49557000 1871.8786 10416.7518 6852.4199 80.7449 -68052.7274 -491.3038 0.0000 0.0000 21904.7276 -27417.5084 309.5946 -49322.2359 -27244.0900 310.4448 -277.4019 -257.5368 310691.7574 2.1699 1.8354 PRESSURE: 49557500 76.9853 78.1604 1.20639 78.1604 194.75 -311.723 1.20639 -311.723 -370.373 GPRESSURE: 49557500 221.701 26.7206 -75.6238 134.313 133.304 -360.966 -65.4911 -253.443 -395.899 PRESSAVG: 49557500 -34.0946 60.5947 -12.1328 60.5947 3.008 -4.76242 -12.1328 -4.76242 7.73735 GPRESSAVG: 49557500 -34.4046 60.2543 -13.1056 59.9015 0.0165217 -5.67715 -10.4909 -3.63603 8.18714 TIMING: 49557500 CPU: 60017.9, 0.00836719/step Wall: 60017.9, 0.00836719/step, 1.02847 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49557500 1837.3261 10128.4021 6838.2614 74.2245 -67935.5070 -631.4408 0.0000 0.0000 21978.7713 -27709.9624 310.6411 -49688.7337 -27532.1395 309.1927 -32.8790 -13.6313 311153.6618 -7.7831 -8.7336 PRESSURE: 49558000 103.489 -66.5703 777.107 -66.5703 382.505 -274.988 777.107 -274.988 286.63 GPRESSURE: 49558000 165.4 37.1417 719.871 63.9923 423.191 -247.967 695.404 -123.23 282.724 PRESSAVG: 49558000 -79.5 10.0721 -55.107 10.0721 51.72 0.777232 -55.107 0.777232 4.1454 GPRESSAVG: 49558000 -78.9714 12.9401 -52.9661 10.0384 49.5771 0.476009 -55.6545 -0.332308 1.65671 TIMING: 49558000 CPU: 60022.1, 0.00837308/step Wall: 60022.1, 0.00837308/step, 1.02803 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49558000 1823.9467 10307.4745 6812.2314 95.4638 -67769.5059 -667.3917 0.0000 0.0000 21818.0010 -27579.7803 308.3688 -49397.7813 -27403.3317 308.8825 257.5412 290.4382 311042.2956 -7.8782 -9.2459 LDB: ============= START OF LOAD BALANCING ============== 60026.5 LDB: ============== END OF LOAD BALANCING =============== 60026.5 LDB: =============== DONE WITH MIGRATION ================ 60026.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60026.9 LDB: Largest compute 3191 load 0.041883 is 14.0% of average load 0.299354 LDB: Average compute 0.010257 is 3.4% of average load 0.299354 LDB: TIME 60026.9 LOAD: AVG 0.299354 MAX 0.322508 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 60026.9 LOAD: AVG 0.299354 MAX 0.322508 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 60026.9 LOAD: AVG 0.299354 MAX 0.315344 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 60026.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 60026.9 PRESSURE: 49558500 -176.47 -83.1744 -253.182 -83.1744 -191.099 396.852 -253.182 396.852 -176.092 GPRESSURE: 49558500 -318.315 102.561 -162.883 -141.061 -94.2636 441.819 -239.326 197.74 -9.38584 PRESSAVG: 49558500 -57.0354 78.0718 -67.1267 78.0718 54.2815 -0.866398 -67.1267 -0.866398 4.4265 GPRESSAVG: 49558500 -57.733 77.8867 -68.38 76.6189 53.5221 -0.742176 -67.7875 -1.0939 5.00802 TIMING: 49558500 CPU: 60026.2, 0.0083818/step Wall: 60026.2, 0.00838179/step, 1.02793 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49558500 1858.3879 10453.9986 6801.6908 89.0908 -67518.8900 -917.0278 0.0000 0.0000 21991.7249 -27241.0249 310.8242 -49232.7498 -27064.2240 309.4695 -181.2205 -140.6547 310372.5357 0.5575 0.2657 PRESSURE: 49559000 153.824 -272.312 40.1994 -272.312 255.287 424.776 40.1994 424.776 1010.06 GPRESSURE: 49559000 93.5659 -205.233 -10.7512 -142.577 317.644 332.087 139.268 529.921 1034.56 PRESSAVG: 49559000 -49.7592 35.3097 -9.80458 35.3097 17.9076 49.3251 -9.80458 49.3251 43.3025 GPRESSAVG: 49559000 -47.8717 34.2663 -11.055 35.7631 16.4701 48.192 -10.0277 51.0074 40.378 TIMING: 49559000 CPU: 60030.4, 0.00839441/step Wall: 60030.4, 0.00839441/step, 1.02832 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49559000 1841.4694 10318.4858 6832.7484 88.8275 -67594.9870 -663.0473 0.0000 0.0000 22061.3998 -27115.1034 311.8089 -49176.5032 -26944.7802 310.4690 473.0562 481.9227 308645.8091 3.8170 2.9921 PRESSURE: 49559500 -119.666 159.558 125.792 159.558 -577.072 30.6607 125.792 30.6607 345.99 GPRESSURE: 49559500 -137.794 149.301 62.5686 11.2341 -389.695 -58.5395 98.2871 -27.5369 253.115 PRESSAVG: 49559500 -133.41 15.8922 51.7864 15.8922 70.806 -36.3024 51.7864 -36.3024 45.783 GPRESSAVG: 49559500 -133.471 14.6574 52.2634 15.4632 72.8162 -34.9987 48.8343 -33.932 46.0572 TIMING: 49559500 CPU: 60034.6, 0.00841329/step Wall: 60034.6, 0.00841329/step, 1.02946 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49559500 1889.5526 10338.6165 6847.8747 89.9585 -67729.4162 -633.1162 0.0000 0.0000 22013.9913 -27182.5387 311.1389 -49196.5300 -27012.7788 311.2387 -116.9161 -91.4579 311448.2872 -5.6071 -4.8658 LDB: ============= START OF LOAD BALANCING ============== 60040 LDB: ============== END OF LOAD BALANCING =============== 60040 LDB: =============== DONE WITH MIGRATION ================ 60040 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60040.3 LDB: Largest compute 3236 load 0.041495 is 13.8% of average load 0.301342 LDB: Average compute 0.010265 is 3.4% of average load 0.301342 LDB: TIME 60040.3 LOAD: AVG 0.301342 MAX 0.325207 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 60040.3 LOAD: AVG 0.301342 MAX 0.325207 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 60040.3 LOAD: AVG 0.301342 MAX 0.317868 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 60040.3 LDB: =============== DONE WITH MIGRATION ================ 60040.3 Info: useSync: 1 useProxySync: 0 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: 49560000 534.185 96.5834 -53.2965 96.5834 388.329 215.765 -53.2965 215.765 333.705 GPRESSURE: 49560000 567.022 9.4898 -45.6969 -48.9062 379.612 107.622 -73.3722 94.2077 339.281 PRESSAVG: 49560000 -83.5491 40.4865 48.3057 40.4865 43.8316 -12.5926 48.3057 -12.5926 19.6098 GPRESSAVG: 49560000 -85.0171 42.1242 47.1297 42.1285 44.5229 -12.7448 49.4025 -14.9677 21.1731 TIMING: 49560000 CPU: 60039, 0.00872281/step Wall: 60039, 0.00872281/step, 1.06612 hours remaining, 3882.019531 MB of memory 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 1834.5848 10443.8774 6858.0120 81.9203 -67952.9866 -595.8851 0.0000 0.0000 22093.9065 -27236.5705 312.2684 -49330.4771 -27061.7261 310.9633 418.7395 428.6385 310472.3161 -6.7026 -6.4404 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49560000 PRESSURE: 49560500 210.541 205.223 -25.9413 205.223 -590.217 -172.177 -25.9413 -172.177 -218.719 GPRESSURE: 49560500 215.836 376.568 25.2715 251.086 -482.436 -132.175 -125.454 54.8125 -236.314 PRESSAVG: 49560500 -17.8493 14.9869 -70.6992 14.9869 7.01191 -2.58619 -70.6992 -2.58619 -1.77244 GPRESSAVG: 49560500 -17.2669 13.104 -68.772 15.0106 6.43267 -2.42988 -71.1552 -2.47801 -2.20529 TIMING: 49560500 CPU: 60043.2, 0.00834257/step Wall: 60043.2, 0.00834257/step, 1.01849 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49560500 1873.6698 10431.5637 6828.0541 83.4098 -67780.6170 -681.6879 0.0000 0.0000 22011.6326 -27233.9749 311.1055 -49245.6075 -27060.1423 310.3727 -199.4650 -167.6383 310544.8719 -4.2033 -4.3465 PRESSURE: 49561000 -753.915 -13.5207 -108.813 -13.5207 257.186 -324.683 -108.813 -324.683 -653.944 GPRESSURE: 49561000 -616.158 -73.519 -113.165 -82.4037 122.119 -424.1 -96.7747 -207.808 -563.171 PRESSAVG: 49561000 -9.86321 -42.5643 -20.4792 -42.5643 9.59712 48.6253 -20.4792 48.6253 27.9739 GPRESSAVG: 49561000 -8.58735 -42.5183 -20.4724 -44.4849 9.97337 50.1151 -21.1046 48.6936 28.6361 TIMING: 49561000 CPU: 60047.4, 0.00835194/step Wall: 60047.4, 0.00835194/step, 1.01847 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49561000 1877.9889 10494.2631 6900.6905 80.9464 -67927.9676 -762.8827 0.0000 0.0000 22108.7609 -27228.2005 312.4783 -49336.9614 -27053.2687 311.3880 -383.5578 -352.4033 310647.6071 9.2359 10.0074 PRESSURE: 49561500 -985.092 8.73996 238.886 8.73996 -764.837 113.12 238.886 113.12 -716.228 GPRESSURE: 49561500 -1008.08 -29.6199 285.287 -23.6297 -656.807 -16.6546 220.989 -4.6553 -736.608 PRESSAVG: 49561500 -24.5127 18.5761 -34.8543 18.5761 40.312 -34.5189 -34.8543 -34.5189 15.3245 GPRESSAVG: 49561500 -24.5916 19.9855 -37.0994 18.5673 38.7466 -35.8232 -33.23 -35.7114 16.3411 TIMING: 49561500 CPU: 60051.6, 0.0083979/step Wall: 60051.6, 0.0083979/step, 1.02291 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49561500 1901.5644 10457.2349 6864.5143 84.7200 -67985.3606 -706.6368 0.0000 0.0000 22116.0531 -27267.9108 312.5814 -49383.9639 -27089.9188 312.6132 -822.0521 -800.4971 309482.8144 10.3746 10.1654 LDB: ============= START OF LOAD BALANCING ============== 60053.5 LDB: ============== END OF LOAD BALANCING =============== 60053.5 LDB: =============== DONE WITH MIGRATION ================ 60053.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60053.9 LDB: Largest compute 87 load 0.042091 is 14.0% of average load 0.299613 LDB: Average compute 0.010282 is 3.4% of average load 0.299613 LDB: TIME 60053.9 LOAD: AVG 0.299613 MAX 0.320353 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 60053.9 LOAD: AVG 0.299613 MAX 0.320353 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 60053.9 LOAD: AVG 0.299613 MAX 0.315838 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 60053.9 LDB: =============== DONE WITH MIGRATION ================ 60053.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49562000 -261.473 130.246 -79.6824 130.246 -230.522 -181.177 -79.6824 -181.177 311.716 GPRESSURE: 49562000 -250.328 -55.6292 -199.842 125.096 -120.947 -66.7299 -21.2818 -49.4657 250.183 PRESSAVG: 49562000 0.702444 38.6483 5.86951 38.6483 5.55601 -2.8623 5.86951 -2.8623 38.887 GPRESSAVG: 49562000 0.526952 38.1885 6.36964 40.4563 5.2555 -2.63288 6.02847 -2.46959 39.6422 TIMING: 49562000 CPU: 60055.8, 0.00845441/step Wall: 60055.8, 0.00845442/step, 1.02862 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49562000 1896.3632 10355.2951 6852.1813 99.0552 -67949.0735 -578.4900 0.0000 0.0000 22054.5949 -27270.0738 311.7128 -49324.6687 -27090.4799 311.5788 -60.0928 -40.3639 310045.7458 15.0485 15.1416 PRESSURE: 49562500 -376.704 16.5147 78.5695 16.5147 -652.361 34.0748 78.5695 34.0748 -111.348 GPRESSURE: 49562500 -429.033 24.91 -189.226 -47.5601 -446.809 46.4222 65.986 -55.9361 -197.533 PRESSAVG: 49562500 36.5837 6.91384 38.163 6.91384 61.6889 -20.9206 38.163 -20.9206 34.5088 GPRESSAVG: 49562500 38.0086 7.03743 36.0041 6.88361 63.8989 -21.6278 37.7359 -21.2566 34.3678 TIMING: 49562500 CPU: 60060, 0.00839181/step Wall: 60060, 0.00839181/step, 1.01984 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49562500 1852.6692 10508.8882 6882.0473 77.0556 -67352.8684 -1019.7666 0.0000 0.0000 21995.2817 -27056.6931 310.8744 -49051.9748 -26897.5094 311.0404 -380.1376 -357.7915 310088.6147 44.2605 45.4251 PRESSURE: 49563000 271.047 -31.9582 17.181 -31.9582 322.044 -294.463 17.181 -294.463 -1.9162 GPRESSURE: 49563000 42.3485 85.1615 -94.3754 -68.7566 444.181 -339.595 -165.921 -217.001 68.4306 PRESSAVG: 49563000 -4.71749 -23.6972 46 -23.6972 -20.5291 -5.2736 46 -5.2736 10.9882 GPRESSAVG: 49563000 -4.84203 -24.9173 46.1362 -25.5162 -19.117 -5.45203 43.2163 -3.40941 11.6053 TIMING: 49563000 CPU: 60064.2, 0.00837/step Wall: 60064.2, 0.00837/step, 1.01602 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49563000 1851.4653 10343.4800 6877.1734 96.0506 -67498.2659 -708.0952 0.0000 0.0000 21874.3312 -27163.8605 309.1650 -49038.1917 -26994.8846 310.9580 197.0583 184.9866 309514.6641 -4.7528 -4.1179 LDB: ============= START OF LOAD BALANCING ============== 60067 LDB: ============== END OF LOAD BALANCING =============== 60067 LDB: =============== DONE WITH MIGRATION ================ 60067 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60067.3 LDB: Largest compute 2882 load 0.042934 is 14.3% of average load 0.300292 LDB: Average compute 0.010284 is 3.4% of average load 0.300292 LDB: TIME 60067.3 LOAD: AVG 0.300292 MAX 0.320004 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 60067.3 LOAD: AVG 0.300292 MAX 0.320004 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 60067.3 LOAD: AVG 0.300292 MAX 0.316728 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 60067.3 LDB: =============== DONE WITH MIGRATION ================ 60067.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49563500 -51.2056 -50.9865 113.876 -50.9865 72.1302 -465.066 113.876 -465.066 -325.019 GPRESSURE: 49563500 -15.356 -87.2053 -49.5653 -52.9059 31.8818 -331.287 -18.5216 -384.673 -281.743 PRESSAVG: 49563500 -11.2659 -12.2885 35.725 -12.2885 36.1024 -30.8623 35.725 -30.8623 7.86096 GPRESSAVG: 49563500 -11.6658 -13.232 36.3249 -11.2366 37.0589 -30.3752 34.4583 -31.5522 7.05687 TIMING: 49563500 CPU: 60068.4, 0.008463/step Wall: 60068.4, 0.008463/step, 1.02614 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49563500 1862.5330 10275.2142 6900.9951 80.6836 -67710.2251 -828.8285 0.0000 0.0000 22022.8272 -27396.8005 311.2638 -49419.6277 -27221.5956 310.8961 -101.3647 -88.4059 310036.3993 10.8991 10.8167 PRESSURE: 49564000 222.91 -148.729 -15.5105 -148.729 769.2 191.743 -15.5105 191.743 -210.891 GPRESSURE: 49564000 288.032 -55.1955 -7.84847 -188.203 599.971 74.432 44.723 134.747 -36.8264 PRESSAVG: 49564000 81.371 -25.7152 -16.6609 -25.7152 -41.0485 23.9258 -16.6609 23.9258 -20.4378 GPRESSAVG: 49564000 81.1936 -23.525 -17.0222 -27.7505 -40.0335 24.5057 -15.7322 22.712 -19.1585 TIMING: 49564000 CPU: 60072.6, 0.00847756/step Wall: 60072.6, 0.00847756/step, 1.02673 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49564000 1896.8243 10329.1598 6872.3393 81.7131 -67705.4307 -583.7999 0.0000 0.0000 21808.5931 -27300.6010 308.2358 -49109.1941 -27128.9266 310.3280 260.4061 283.7254 309346.7432 6.6282 7.3339 PRESSURE: 49564500 -451.928 333.16 217.423 333.16 43.9932 50.0572 217.423 50.0572 -489.74 GPRESSURE: 49564500 -429.416 158.157 234.07 127.418 118.801 35.7183 -30.9757 188.762 -547.479 PRESSAVG: 49564500 -1.02137 -72.2339 -8.55536 -72.2339 -1.62757 5.42395 -8.55536 5.42395 17.6632 GPRESSAVG: 49564500 -1.46797 -73.5878 -9.35552 -72.4203 -0.650808 6.31179 -7.6497 3.59289 18.3921 TIMING: 49564500 CPU: 60076.9, 0.00853565/step Wall: 60076.9, 0.00853565/step, 1.03258 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49564500 1856.5250 10356.8236 6863.4576 84.6251 -67549.5190 -824.6385 0.0000 0.0000 22030.3550 -27182.3710 311.3702 -49212.7260 -27005.7904 310.0063 -299.2249 -286.0314 309869.3848 5.0047 5.4244 LDB: ============= START OF LOAD BALANCING ============== 60080.6 LDB: ============== END OF LOAD BALANCING =============== 60080.6 LDB: =============== DONE WITH MIGRATION ================ 60080.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60080.9 LDB: Largest compute 2989 load 0.043252 is 14.5% of average load 0.299239 LDB: Average compute 0.010250 is 3.4% of average load 0.299239 LDB: TIME 60080.9 LOAD: AVG 0.299239 MAX 0.324947 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 60080.9 LOAD: AVG 0.299239 MAX 0.324947 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 60080.9 LOAD: AVG 0.299239 MAX 0.315488 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 60080.9 LDB: =============== DONE WITH MIGRATION ================ 60080.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49565000 WRITING COORDINATES TO RESTART FILE AT STEP 49565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49565000 105.281 50.6105 -91.1977 50.6105 292.224 334.671 -91.1977 334.671 -323.964 GPRESSURE: 49565000 134.469 -16.1691 -61.2938 -217.582 265.668 298.756 -181.262 290.059 -286.804 PRESSAVG: 49565000 -37.6321 -20.2277 11.8568 -20.2277 42.2986 38.7897 11.8568 38.7897 6.5331 GPRESSAVG: 49565000 -39.0266 -20.9318 11.7788 -19.3918 43.0718 39.2698 9.86308 39.737 7.62655 TIMING: 49565000 CPU: 60081.1, 0.00849372/step Wall: 60081.1, 0.00849372/step, 1.02633 hours remaining, 3882.019531 MB of memory 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 1917.3069 10447.7962 6927.3098 87.8460 -67731.4730 -684.6979 0.0000 0.0000 21823.9025 -27212.0094 308.4522 -49035.9119 -27043.2837 310.7102 24.5133 37.7776 311177.5790 3.7332 3.8906 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49565000 PRESSURE: 49565500 18.8597 -469.18 48.3868 -469.18 56.9936 -6.92976 48.3868 -6.92976 758.246 GPRESSURE: 49565500 52.1533 -606.779 -27.9071 -345.224 147.554 133.605 42.054 111.948 722.193 PRESSAVG: 49565500 -10.2999 60.5835 -64.7443 60.5835 -5.31432 -15.4859 -64.7443 -15.4859 -22.743 GPRESSAVG: 49565500 -8.36554 58.5499 -63.66 60.0272 -5.46352 -16.2906 -65.5752 -13.9147 -23.6423 TIMING: 49565500 CPU: 60085.4, 0.00845231/step Wall: 60085.4, 0.00845231/step, 1.02015 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49565500 1865.4281 10333.8352 6863.2706 77.3467 -67694.7887 -669.7467 0.0000 0.0000 21942.1435 -27282.5113 310.1234 -49224.6548 -27104.2904 309.4961 278.0330 307.3001 310616.8949 -12.7857 -12.4904 PRESSURE: 49566000 45.9815 -193.603 -68.2606 -193.603 -347.153 -57.0619 -68.2606 -57.0619 397.748 GPRESSURE: 49566000 125.644 -205.303 -15.1369 -104.569 -261.937 -13.4577 -110.203 -148.77 289.478 PRESSAVG: 49566000 -67.6182 -8.06004 8.22919 -8.06004 7.00181 -10.256 8.22919 -10.256 11.0258 GPRESSAVG: 49566000 -69.9292 -8.09078 7.59102 -6.46188 7.13348 -10.2619 7.82953 -10.341 11.2753 TIMING: 49566000 CPU: 60089.6, 0.0084919/step Wall: 60089.6, 0.0084919/step, 1.02375 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49566000 1856.2998 10317.2317 6870.2074 86.3358 -67667.2276 -742.5020 0.0000 0.0000 21991.1771 -27288.4779 310.8164 -49279.6550 -27111.8703 310.5317 32.1921 51.0614 311544.1162 -16.5302 -17.1735 LDB: ============= START OF LOAD BALANCING ============== 60094.1 LDB: ============== END OF LOAD BALANCING =============== 60094.1 LDB: =============== DONE WITH MIGRATION ================ 60094.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60094.4 LDB: Largest compute 3191 load 0.043722 is 14.6% of average load 0.298933 LDB: Average compute 0.010237 is 3.4% of average load 0.298933 LDB: TIME 60094.4 LOAD: AVG 0.298933 MAX 0.324292 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 60094.5 LOAD: AVG 0.298933 MAX 0.324292 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 60094.5 LOAD: AVG 0.298933 MAX 0.315065 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 60094.5 LDB: =============== DONE WITH MIGRATION ================ 60094.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49566500 -539.858 207.608 -20.8165 207.608 -362.808 -87.4546 -20.8165 -87.4546 160.869 GPRESSURE: 49566500 -496.119 100.209 -93.9421 335.38 -266.498 -140.008 -179.518 -228.325 113.373 PRESSAVG: 49566500 -40.6602 65.97 -8.63199 65.97 42.3404 3.85843 -8.63199 3.85843 28.5544 GPRESSAVG: 49566500 -40.9705 66.2916 -9.50582 63.1547 42.7236 2.85233 -6.8409 1.53947 27.7386 TIMING: 49566500 CPU: 60093.8, 0.00841609/step Wall: 60093.8, 0.00841609/step, 1.01344 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49566500 1886.5865 10359.7918 6890.8246 85.0041 -67945.1546 -666.0307 0.0000 0.0000 22088.2184 -27300.7599 312.1880 -49388.9783 -27134.9829 309.9056 -247.2657 -216.4146 310681.1009 10.0782 9.8305 PRESSURE: 49567000 -584.42 -426.545 -317.752 -426.545 198.932 -26.1976 -317.752 -26.1976 69.0087 GPRESSURE: 49567000 -434.245 -229.303 -250.947 -393.899 118.078 56.3806 -161.586 131.174 27.3719 PRESSAVG: 49567000 -83.2161 -45.2948 -42.9523 -45.2948 91.733 -58.8033 -42.9523 -58.8033 4.60291 GPRESSAVG: 49567000 -83.2673 -45.767 -42.8974 -43.4814 92.562 -57.7009 -43.0099 -57.9968 5.75949 TIMING: 49567000 CPU: 60098, 0.00841583/step Wall: 60098, 0.00841583/step, 1.01224 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49567000 1901.2082 10389.1308 6908.7404 90.0007 -68125.4705 -521.0890 0.0000 0.0000 21924.7720 -27432.7076 309.8779 -49357.4796 -27261.3026 311.0615 -105.4932 -96.2651 310169.9141 4.3733 5.0181 PRESSURE: 49567500 187.127 -53.2961 -5.88977 -53.2961 409.092 -90.1358 -5.88977 -90.1358 -170.55 GPRESSURE: 49567500 296.949 12.2593 -24.32 157.053 405.154 -112.986 -71.4201 -65.6413 -223.195 PRESSAVG: 49567500 14.5109 -18.6471 -43.3536 -18.6471 35.2529 -57.5199 -43.3536 -57.5199 0.383336 GPRESSAVG: 49567500 13.8317 -19.7221 -41.8398 -17.6253 36.1517 -59.0235 -43.7218 -57.7493 1.527 TIMING: 49567500 CPU: 60102.2, 0.00838937/step Wall: 60102.2, 0.00838937/step, 1.00789 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49567500 1882.8025 10189.7269 6828.7386 90.4786 -67938.2306 -528.7776 0.0000 0.0000 21928.8637 -27546.3980 309.9357 -49475.2617 -27374.0260 309.4077 141.8901 159.6360 310597.3093 16.7157 17.1701 LDB: ============= START OF LOAD BALANCING ============== 60107.6 LDB: ============== END OF LOAD BALANCING =============== 60107.6 LDB: =============== DONE WITH MIGRATION ================ 60107.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60107.9 LDB: Largest compute 3191 load 0.044085 is 14.7% of average load 0.299165 LDB: Average compute 0.010243 is 3.4% of average load 0.299165 LDB: TIME 60107.9 LOAD: AVG 0.299165 MAX 0.32055 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 60107.9 LOAD: AVG 0.299165 MAX 0.32055 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 60107.9 LOAD: AVG 0.299165 MAX 0.315468 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 60107.9 LDB: =============== DONE WITH MIGRATION ================ 60107.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49568000 -439.905 91.6841 120.652 91.6841 -42.9986 -387.962 120.652 -387.962 -214.442 GPRESSURE: 49568000 -334.953 84.0948 170.365 261.929 -41.1634 -448.758 100.381 -178.656 -178.086 PRESSAVG: 49568000 -45.4771 -42.8124 -16.8297 -42.8124 32.5067 -14.2152 -16.8297 -14.2152 -10.6382 GPRESSAVG: 49568000 -46.1523 -40.1122 -16.7565 -44.2015 33.6462 -13.2863 -18.2676 -14.5025 -9.45941 TIMING: 49568000 CPU: 60106.4, 0.00840241/step Wall: 60106.4, 0.00840241/step, 1.00829 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49568000 1891.5053 10448.2734 6844.4040 89.8474 -67677.3541 -747.1713 0.0000 0.0000 21831.0518 -27319.4435 308.5533 -49150.4953 -27144.0714 309.8667 -232.4487 -184.7339 310997.6764 -7.8696 -7.3219 PRESSURE: 49568500 -408.449 100.331 390.646 100.331 249.083 63.6772 390.646 63.6772 57.2104 GPRESSURE: 49568500 -222.836 -13.975 145.692 202.966 50.7015 26.6499 387.687 41.2207 75.9121 PRESSAVG: 49568500 -2.26761 -8.88308 17.4401 -8.88308 -11.0227 -20.1973 17.4401 -20.1973 -19.2263 GPRESSAVG: 49568500 -1.37651 -12.1528 16.7979 -8.90539 -10.9184 -20.5343 19.7008 -20.8288 -17.2448 TIMING: 49568500 CPU: 60110.6, 0.00836966/step Wall: 60110.6, 0.00836966/step, 1.0032 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49568500 1814.1711 10374.0262 6887.9712 94.1609 -67485.7694 -775.3664 0.0000 0.0000 21883.4028 -27207.4037 309.2932 -49090.8064 -27035.3343 310.3196 -34.0516 -32.0741 310765.2713 -10.8389 -9.8465 PRESSURE: 49569000 -600.21 -19.5511 115.198 -19.5511 57.672 3.77202 115.198 3.77202 -305.574 GPRESSURE: 49569000 -492.458 -323.318 -18.7631 -203.795 44.3242 63.392 178.317 -121.91 -326.031 PRESSAVG: 49569000 -51.4294 -22.6267 -40.0182 -22.6267 36.7286 22.7647 -40.0182 22.7647 -7.28833 GPRESSAVG: 49569000 -51.9734 -22.6581 -39.2863 -22.3331 37.6863 21.6652 -42.6368 22.8972 -8.55264 TIMING: 49569000 CPU: 60114.8, 0.00837286/step Wall: 60114.8, 0.00837286/step, 1.00242 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49569000 1889.4382 10307.0531 6867.9787 99.2537 -67885.3415 -614.2352 0.0000 0.0000 22119.3296 -27216.5235 312.6277 -49335.8531 -27043.0236 309.6629 -282.7041 -258.0549 310813.9608 -7.3297 -7.6132 PRESSURE: 49569500 -175.728 304.102 -511.038 304.102 -125.344 20.593 -511.038 20.593 316.953 GPRESSURE: 49569500 -167.164 176.312 -504.353 229.51 -53.6403 -86.5074 -249.959 267.185 322.17 PRESSAVG: 49569500 -45.0575 33.3247 6.45089 33.3247 14.002 -26.8841 6.45089 -26.8841 -16.1543 GPRESSAVG: 49569500 -44.7792 35.1842 6.36619 32.4743 13.301 -27.1485 8.75204 -25.9633 -16.0247 TIMING: 49569500 CPU: 60119, 0.00834027/step Wall: 60119, 0.00834026/step, 0.997357 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49569500 1872.1901 10298.6902 6814.1145 82.1082 -67776.9962 -604.1137 0.0000 0.0000 22067.9559 -27246.0510 311.9016 -49314.0069 -27075.2047 310.7939 5.2940 33.7888 310956.2077 -15.7366 -15.8343 LDB: ============= START OF LOAD BALANCING ============== 60120.9 LDB: ============== END OF LOAD BALANCING =============== 60120.9 LDB: =============== DONE WITH MIGRATION ================ 60120.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60121.3 LDB: Largest compute 130 load 0.042198 is 14.1% of average load 0.299675 LDB: Average compute 0.010230 is 3.4% of average load 0.299675 LDB: TIME 60121.3 LOAD: AVG 0.299675 MAX 0.32044 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 60121.3 LOAD: AVG 0.299675 MAX 0.32044 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 60121.3 LOAD: AVG 0.299675 MAX 0.316039 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 60121.3 LDB: =============== DONE WITH MIGRATION ================ 60121.3 Info: useSync: 1 useProxySync: 0 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 -198.113 -19.2829 -81.5344 -19.2829 -529.086 217.794 -81.5344 217.794 -693.422 GPRESSURE: 49570000 -299.928 -80.1886 -6.47987 107.728 -484.332 -83.5541 -93.8371 60.8327 -527.477 PRESSAVG: 49570000 -33.5499 54.9563 38.1245 54.9563 34.0312 -18.1888 38.1245 -18.1888 43.458 GPRESSAVG: 49570000 -35.2849 53.4561 37.798 54.902 35.0061 -20.4015 38.5435 -17.2508 44.7346 TIMING: 49570000 CPU: 60123.2, 0.00838188/step Wall: 60123.2, 0.00838188/step, 1.00117 hours remaining, 3882.019531 MB of memory 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 1836.7237 10286.5109 6863.4763 83.4995 -67655.9754 -699.9833 0.0000 0.0000 22083.7179 -27202.0304 312.1244 -49285.7484 -27019.5155 310.3897 -473.5400 -437.2456 310640.9881 14.6464 14.8186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49570000 PRESSURE: 49570500 116.413 41.6288 195.253 41.6288 360.633 -475.553 195.253 -475.553 183.709 GPRESSURE: 49570500 255.098 37.6275 302.156 14.9659 381.047 -346.858 -39.0922 -234.801 77.4458 PRESSAVG: 49570500 -76.8939 -45.1851 -21.7683 -45.1851 44.3218 -19.6333 -21.7683 -19.6333 24.4934 GPRESSAVG: 49570500 -76.6304 -43.0169 -21.3327 -44.1701 44.923 -19.4547 -23.6322 -21.8448 24.0099 TIMING: 49570500 CPU: 60127.4, 0.00838218/step Wall: 60127.4, 0.00838218/step, 1.00004 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49570500 1824.4735 10327.8890 6792.1406 90.9415 -68047.6290 -513.1729 0.0000 0.0000 21862.9879 -27662.3695 309.0046 -49525.3574 -27489.7004 309.5266 220.2517 237.8635 309285.3804 -2.6929 -2.5658 PRESSURE: 49571000 -38.3948 358.585 -219.664 358.585 -68.3854 -234.998 -219.664 -234.998 -219.414 GPRESSURE: 49571000 -69.3382 331.221 -210.92 343.105 -95.0446 -85.236 -188.553 -183.943 -87.8655 PRESSAVG: 49571000 5.87322 -23.1281 33.2251 -23.1281 36.1059 59.374 33.2251 59.374 13.0168 GPRESSAVG: 49571000 4.53034 -22.5863 32.7916 -22.0306 37.0087 59.3127 32.81 58.4263 13.8043 TIMING: 49571000 CPU: 60131.6, 0.00843052/step Wall: 60131.6, 0.00843052/step, 1.00464 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49571000 1911.3602 10293.8046 6828.0721 73.2155 -67921.9458 -636.6093 0.0000 0.0000 21867.0324 -27585.0703 309.0618 -49452.1027 -27405.0883 308.7975 -108.7315 -84.0828 309870.5118 18.3320 18.4478 LDB: ============= START OF LOAD BALANCING ============== 60134.4 LDB: ============== END OF LOAD BALANCING =============== 60134.4 LDB: =============== DONE WITH MIGRATION ================ 60134.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60134.7 LDB: Largest compute 1282 load 0.044206 is 14.7% of average load 0.300792 LDB: Average compute 0.010271 is 3.4% of average load 0.300792 LDB: TIME 60134.7 LOAD: AVG 0.300792 MAX 0.320267 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 60134.7 LOAD: AVG 0.300792 MAX 0.320267 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 60134.7 LOAD: AVG 0.300792 MAX 0.317154 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 60134.7 LDB: =============== DONE WITH MIGRATION ================ 60134.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49571500 869.76 -202.744 78.6854 -202.744 68.957 58.8112 78.6854 58.8112 686.249 GPRESSURE: 49571500 748.294 -211.25 22.8878 -136.44 218.726 169.908 116.644 98.2851 658.757 PRESSAVG: 49571500 -50.4032 -13.5535 30.945 -13.5535 27.5658 -24.4366 30.945 -24.4366 -13.6317 GPRESSAVG: 49571500 -50.6986 -15.3898 30.2494 -16.6843 28.0854 -25.3013 33.1725 -24.0531 -13.2493 TIMING: 49571500 CPU: 60135.8, 0.00845064/step Wall: 60135.8, 0.00845064/step, 1.00586 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49571500 1854.0809 10263.9738 6842.7139 73.3806 -67904.2111 -643.6945 0.0000 0.0000 21794.2436 -27719.5128 308.0330 -49513.7564 -27549.2669 309.1338 541.6554 541.9256 309678.1448 -12.1563 -11.9541 PRESSURE: 49572000 -62.684 -273.784 509.9 -273.784 -288.095 -22.1066 509.9 -22.1066 -55.0453 GPRESSURE: 49572000 -188.406 -217.773 472.56 -321.457 -199.923 49.744 502.567 41.8373 13.0673 PRESSAVG: 49572000 -12.9522 -5.87644 72.6721 -5.87644 37.0797 -8.17041 72.6721 -8.17041 19.7026 GPRESSAVG: 49572000 -13.5785 -5.99419 71.5534 -3.93539 38.7383 -7.40769 71.2593 -9.08904 19.6293 TIMING: 49572000 CPU: 60140, 0.00840633/step Wall: 60140, 0.00840633/step, 0.999419 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49572000 1885.0502 10442.0618 6806.5498 82.8473 -67997.6512 -596.5822 0.0000 0.0000 21715.8484 -27661.8760 306.9250 -49377.7244 -27498.7767 308.4212 -135.2748 -125.0873 309064.1069 14.6100 14.9297 PRESSURE: 49572500 -318.236 389.664 178.046 389.664 -20.8473 -221.846 178.046 -221.846 647.751 GPRESSURE: 49572500 -209.639 499.774 14.0068 -35.871 -41.2848 -206.54 126.197 -232.387 641.841 PRESSAVG: 49572500 -131.367 14.1834 23.3297 14.1834 131.381 5.67019 23.3297 5.67019 19.3973 GPRESSAVG: 49572500 -128.93 15.1325 24.1672 12.1705 131.278 5.86658 20.5259 7.09626 20.7961 TIMING: 49572500 CPU: 60144.2, 0.00839874/step Wall: 60144.2, 0.00839873/step, 0.99735 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49572500 1873.3144 10369.2171 6841.2977 72.6800 -67635.2046 -842.8417 0.0000 0.0000 22071.3221 -27250.2152 311.9492 -49321.5373 -27085.4317 309.1155 102.8895 130.3058 309668.6279 6.4706 7.7147 LDB: ============= START OF LOAD BALANCING ============== 60147.8 LDB: ============== END OF LOAD BALANCING =============== 60147.8 LDB: =============== DONE WITH MIGRATION ================ 60147.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60148.2 LDB: Largest compute 2882 load 0.043261 is 14.4% of average load 0.301220 LDB: Average compute 0.010276 is 3.4% of average load 0.301220 LDB: TIME 60148.2 LOAD: AVG 0.30122 MAX 0.328383 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 60148.2 LOAD: AVG 0.30122 MAX 0.328383 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 60148.2 LOAD: AVG 0.30122 MAX 0.317481 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 60148.2 LDB: =============== DONE WITH MIGRATION ================ 60148.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49573000 771.666 -121.719 -158.45 -121.719 67.3338 -52.2473 -158.45 -52.2473 140.803 GPRESSURE: 49573000 676.794 62.5622 -9.57757 -114.359 106.355 -251.868 -92.2734 -80.5139 230.348 PRESSAVG: 49573000 -73.36 -34.5172 15.905 -34.5172 90.2215 20.5738 15.905 20.5738 13.9823 GPRESSAVG: 49573000 -72.435 -34.059 16.7247 -32.1226 92.4631 19.521 15.438 21.2812 13.2385 TIMING: 49573000 CPU: 60148.4, 0.00844057/step Wall: 60148.4, 0.00844057/step, 1.00115 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49573000 1856.8235 10397.4874 6799.3836 85.3437 -67672.1211 -740.0142 0.0000 0.0000 21857.8524 -27415.2446 308.9321 -49273.0970 -27239.4245 310.4734 326.6010 337.8327 310135.6369 10.2813 11.0889 PRESSURE: 49573500 -251.547 303.498 451.026 303.498 -49.1922 -297.874 451.026 -297.874 480.067 GPRESSURE: 49573500 -234.339 181.695 376.881 15.3667 21.9156 -169.67 347.771 -387.517 438.989 PRESSAVG: 49573500 -7.28525 -30.7682 42.7147 -30.7682 33.4622 -41.5253 42.7147 -41.5253 32.9416 GPRESSAVG: 49573500 -3.82895 -30.2715 42.6274 -31.7695 33.678 -41.496 41.4497 -42.4248 31.13 TIMING: 49573500 CPU: 60152.6, 0.0084566/step Wall: 60152.6, 0.00845659/step, 1.00187 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49573500 1872.8036 10384.6585 6848.9093 92.9008 -67832.3962 -766.3538 0.0000 0.0000 21996.9388 -27402.5390 310.8979 -49399.4778 -27221.4453 309.7634 59.7762 75.5217 309674.2324 19.7062 20.3263 PRESSURE: 49574000 175.393 259.315 -206.683 259.315 -875.981 -134.681 -206.683 -134.681 -621.298 GPRESSURE: 49574000 -191.76 252.242 -211.495 36.2629 -604.736 -317.564 -78.1083 -142.321 -413.09 PRESSAVG: 49574000 16.7439 -51.1666 29.5612 -51.1666 -41.7731 27.6828 29.5612 27.6828 8.75131 GPRESSAVG: 49574000 15.6985 -50.7917 29.8148 -53.3024 -42.0633 26.4608 30.418 26.3403 10.8966 TIMING: 49574000 CPU: 60156.9, 0.00841145/step Wall: 60156.9, 0.00841145/step, 0.995355 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49574000 1893.6866 10427.3087 6813.9748 79.4560 -67708.7484 -800.7989 0.0000 0.0000 21854.5330 -27440.5883 308.8851 -49295.1212 -27277.9517 310.1190 -440.6290 -403.1957 309438.1850 -5.4260 -5.1561 LDB: ============= START OF LOAD BALANCING ============== 60161.3 LDB: ============== END OF LOAD BALANCING =============== 60161.3 LDB: =============== DONE WITH MIGRATION ================ 60161.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60161.7 LDB: Largest compute 1378 load 0.043072 is 14.3% of average load 0.300254 LDB: Average compute 0.010280 is 3.4% of average load 0.300254 LDB: TIME 60161.7 LOAD: AVG 0.300254 MAX 0.31949 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 60161.7 LOAD: AVG 0.300254 MAX 0.31949 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 60161.7 LOAD: AVG 0.300254 MAX 0.316141 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 60161.7 LDB: =============== DONE WITH MIGRATION ================ 60161.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49574500 -116.216 25.0334 144.721 25.0334 -94.9674 -199.127 144.721 -199.127 -72.2798 GPRESSURE: 49574500 -27.3134 54.7673 218.021 80.7131 -220.579 -167.191 154.436 -20.3687 -74.5358 PRESSAVG: 49574500 57.6865 20.1234 -11.5221 20.1234 -14.1184 -12.2679 -11.5221 -12.2679 5.75767 GPRESSAVG: 49574500 55.4535 21.557 -11.5784 19.5557 -15.9508 -11.9644 -12.4963 -10.2575 5.15405 TIMING: 49574500 CPU: 60161.1, 0.00840744/step Wall: 60161.1, 0.00840744/step, 0.993713 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49574500 1947.9795 10310.1718 6830.2281 84.3458 -68011.1056 -582.0464 0.0000 0.0000 21873.0127 -27547.4140 309.1463 -49420.4267 -27379.0859 309.1969 -94.4876 -107.4761 309675.4841 16.4419 14.8856 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: 49575000 -354.512 -342.29 -237.9 -342.29 -397.987 145.13 -237.9 145.13 -418.627 GPRESSURE: 49575000 -242.973 -70.5422 -241.11 -239.68 -242.064 327.005 -114.001 134.84 -529.534 PRESSAVG: 49575000 15.6047 5.3981 -30.3655 5.3981 -2.44218 -64.5219 -30.3655 -64.5219 3.51874 GPRESSAVG: 49575000 15.1819 4.89903 -31.5018 8.84312 -2.80434 -65.4097 -30.7924 -64.3028 4.07694 TIMING: 49575000 CPU: 60165.4, 0.00861755/step Wall: 60165.4, 0.00861755/step, 1.01735 hours remaining, 3882.019531 MB of memory 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 1934.4322 10193.0960 6788.1043 80.6584 -67743.3248 -772.1347 0.0000 0.0000 21849.5904 -27669.5784 308.8153 -49519.1687 -27490.5215 307.8463 -390.3754 -338.1904 310114.2395 5.5604 5.4848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49575000 PRESSURE: 49575500 -811.191 2.06485 484.307 2.06485 -417.392 -148.788 484.307 -148.788 -29.2444 GPRESSURE: 49575500 -697.633 -28.475 186.425 -289.87 -435.565 -70.0977 304.217 -174.845 -52.8452 PRESSAVG: 49575500 -91.9824 -53.7618 -17.1772 -53.7618 101.483 -23.2777 -17.1772 -23.2777 2.65302 GPRESSAVG: 49575500 -91.5516 -55.246 -18.413 -54.4807 102.86 -22.1039 -17.2807 -21.7074 3.72638 TIMING: 49575500 CPU: 60169.6, 0.00845306/step Wall: 60169.6, 0.00845306/step, 0.996757 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49575500 1802.9041 10244.4831 6883.5142 79.6199 -67565.3805 -761.5207 0.0000 0.0000 21767.1126 -27549.2673 307.6496 -49316.3799 -27375.0053 309.0417 -419.2759 -395.3477 312056.7501 4.0513 5.0116 LDB: ============= START OF LOAD BALANCING ============== 60174.9 LDB: ============== END OF LOAD BALANCING =============== 60174.9 LDB: =============== DONE WITH MIGRATION ================ 60174.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60175.3 LDB: Largest compute 130 load 0.041936 is 14.0% of average load 0.299695 LDB: Average compute 0.010231 is 3.4% of average load 0.299695 LDB: TIME 60175.3 LOAD: AVG 0.299695 MAX 0.319169 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 60175.3 LOAD: AVG 0.299695 MAX 0.319169 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 60175.3 LOAD: AVG 0.299695 MAX 0.315224 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 60175.3 LDB: =============== DONE WITH MIGRATION ================ 60175.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49576000 836.555 254.918 -390.068 254.918 70.4728 -24.6408 -390.068 -24.6408 -541.672 GPRESSURE: 49576000 722.29 256.007 -326.086 302.567 -17.0794 -86.3562 -496.472 -167.114 -305.539 PRESSAVG: 49576000 -40.8834 11.4571 -26.6094 11.4571 82.6851 14.4075 -26.6094 14.4075 -6.34561 GPRESSAVG: 49576000 -40.0873 15.2376 -27.0049 10.6112 82.793 14.4567 -27.406 14.1102 -6.40352 TIMING: 49576000 CPU: 60173.8, 0.00844587/step Wall: 60173.8, 0.00844587/step, 0.994736 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49576000 1938.4395 10417.0231 6846.1155 97.0013 -67811.9948 -538.7070 0.0000 0.0000 21974.0897 -27078.0325 310.5749 -49052.1223 -26906.0026 310.2584 121.7853 133.2240 310487.4936 11.8187 12.1007 PRESSURE: 49576500 32.1612 369.197 -479.385 369.197 421.697 -106.681 -479.385 -106.681 168.74 GPRESSURE: 49576500 1.37732 654.823 -387.88 351.647 426.626 -189.691 -498.828 -242.332 255.525 PRESSAVG: 49576500 -45.0286 17.0214 -8.70348 17.0214 54.4482 -13.7302 -8.70348 -13.7302 21.0256 GPRESSAVG: 49576500 -47.1009 17.9963 -10.2213 16.8939 53.4683 -14.6765 -8.73599 -14.4821 19.0307 TIMING: 49576500 CPU: 60178, 0.00838481/step Wall: 60178, 0.00838481/step, 0.98638 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49576500 1856.6482 10233.5124 6794.5032 75.4631 -67658.0302 -545.7899 0.0000 0.0000 21786.5711 -27457.1221 307.9246 -49243.6932 -27288.6777 310.8208 207.5328 227.8427 309807.8951 10.1484 8.4661 PRESSURE: 49577000 370.455 195.636 56.9212 195.636 475.434 307.56 56.9212 307.56 -552.125 GPRESSURE: 49577000 348.014 192.35 43.6481 110.617 444.172 115.211 -175.604 76.2713 -463.306 PRESSAVG: 49577000 -69.635 -55.4121 -25.9652 -55.4121 52.6791 50.3405 -25.9652 50.3405 8.94656 GPRESSAVG: 49577000 -69.3219 -58.293 -27.2223 -55.8541 53.1127 51.5845 -27.1628 51.2741 8.9572 TIMING: 49577000 CPU: 60182.2, 0.00844365/step Wall: 60182.2, 0.00844365/step, 0.992129 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49577000 1827.5528 10316.5141 6878.9783 82.9600 -67737.9670 -829.6729 0.0000 0.0000 22066.9556 -27394.6791 311.8875 -49461.6346 -27215.7190 309.5392 97.9217 109.6264 310410.6487 -2.6698 -2.4173 PRESSURE: 49577500 -300.111 -326.7 -316.42 -326.7 177.657 -164.417 -316.42 -164.417 -277.444 GPRESSURE: 49577500 -73.2991 -363.476 -593.138 -410.168 71.6422 -169.482 -177.348 -101.132 -261.715 PRESSAVG: 49577500 -16.9352 -12.7287 -20.3833 -12.7287 84.0096 5.97304 -20.3833 5.97304 2.39152 GPRESSAVG: 49577500 -15.5536 -14.307 -20.7811 -12.7168 83.7706 4.66022 -20.8544 5.36836 0.52433 TIMING: 49577500 CPU: 60186.5, 0.00846877/step Wall: 60186.5, 0.00846877/step, 0.993905 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49577500 1860.7082 10366.2051 6838.3350 71.4806 -67809.9255 -632.8748 0.0000 0.0000 21804.0945 -27501.9769 308.1723 -49306.0714 -27333.2478 309.3737 -133.2995 -87.7907 309991.2703 23.1553 22.9138 LDB: ============= START OF LOAD BALANCING ============== 60188.4 LDB: ============== END OF LOAD BALANCING =============== 60188.4 LDB: =============== DONE WITH MIGRATION ================ 60188.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60188.8 LDB: Largest compute 1282 load 0.041517 is 13.8% of average load 0.300344 LDB: Average compute 0.010255 is 3.4% of average load 0.300344 LDB: TIME 60188.8 LOAD: AVG 0.300344 MAX 0.328241 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 60188.8 LOAD: AVG 0.300344 MAX 0.328241 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 60188.8 LOAD: AVG 0.300344 MAX 0.316792 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 60188.8 LDB: =============== DONE WITH MIGRATION ================ 60188.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49578000 395.697 275.67 -380.18 275.67 466.724 9.22154 -380.18 9.22154 27.9444 GPRESSURE: 49578000 433.132 160.606 -343.084 104.045 476.648 -133.971 -261.803 19.1472 -17.4532 PRESSAVG: 49578000 2.24693 -12.6866 6.69256 -12.6866 -52.6544 20.9296 6.69256 20.9296 -22.9727 GPRESSAVG: 49578000 1.93626 -9.69006 6.04407 -14.7867 -53.6875 20.5173 6.90175 19.5917 -20.6716 TIMING: 49578000 CPU: 60190.7, 0.0085142/step Wall: 60190.7, 0.0085142/step, 0.998054 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49578000 1887.9050 10427.3624 6757.1235 82.0946 -67822.6460 -612.5356 0.0000 0.0000 22036.3219 -27244.3743 311.4545 -49280.6962 -27065.2413 309.3650 296.7882 297.4421 309153.2157 -24.4601 -24.1409 PRESSURE: 49578500 255.373 -0.78822 -237.3 -0.78822 196.788 182.251 -237.3 182.251 90.3017 GPRESSURE: 49578500 271.116 -97.9667 -186.421 -25.9895 223.295 66.4688 -217.388 320.529 60.5776 PRESSAVG: 49578500 -15.6277 -31.3127 -43.6563 -31.3127 55.0476 72.6767 -43.6563 72.6767 23.3694 GPRESSAVG: 49578500 -16.4188 -31.738 -41.6963 -30.0883 54.7967 73.0573 -43.3468 72.7243 22.3411 TIMING: 49578500 CPU: 60194.9, 0.00844487/step Wall: 60194.9, 0.00844487/step, 0.988754 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49578500 1858.0200 10400.0547 6809.4354 85.6258 -67875.4976 -758.7470 0.0000 0.0000 21978.9023 -27502.2064 310.6429 -49481.1087 -27330.8034 309.6162 180.8210 184.9963 309382.2175 20.9298 20.2397 PRESSURE: 49579000 -412.766 -92.4918 131.323 -92.4918 -56.2224 -379.783 131.323 -379.783 -292.201 GPRESSURE: 49579000 -480.041 -232.214 220.865 -32.8407 66.7092 -363.88 54.7204 -234.961 -303.371 PRESSAVG: 49579000 -61.5124 -15.4123 -4.5675 -15.4123 100.424 -51.3726 -4.5675 -51.3726 24.12 GPRESSAVG: 49579000 -59.0479 -15.7025 -5.32923 -16.4024 100.95 -51.7201 -4.32782 -51.9438 23.255 TIMING: 49579000 CPU: 60199.2, 0.00844015/step Wall: 60199.2, 0.00844015/step, 0.987029 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49579000 1856.2879 10351.6485 6808.1465 83.6279 -67898.5020 -595.7618 0.0000 0.0000 22001.4581 -27393.0949 310.9617 -49394.5530 -27224.5340 309.7375 -253.7299 -238.9010 310573.8051 21.0106 21.7191 LDB: ============= START OF LOAD BALANCING ============== 60202 LDB: ============== END OF LOAD BALANCING =============== 60202 LDB: =============== DONE WITH MIGRATION ================ 60202 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60202.3 LDB: Largest compute 1106 load 0.040309 is 13.4% of average load 0.300153 LDB: Average compute 0.010285 is 3.4% of average load 0.300153 LDB: TIME 60202.3 LOAD: AVG 0.300153 MAX 0.320661 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 60202.3 LOAD: AVG 0.300153 MAX 0.320661 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 60202.3 LOAD: AVG 0.300153 MAX 0.315939 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 60202.3 LDB: =============== DONE WITH MIGRATION ================ 60202.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49579500 460.143 -102.287 25.7023 -102.287 394.165 -223.986 25.7023 -223.986 520.504 GPRESSURE: 49579500 443.352 14.2065 -70.3999 -129.449 510.312 -195.28 117.353 -299.855 432.002 PRESSAVG: 49579500 -46.0222 -14.1818 4.28416 -14.1818 99.1842 1.29379 4.28416 1.29379 -17.1198 GPRESSAVG: 49579500 -47.4527 -12.6494 3.30778 -15.8971 101.077 3.27193 4.40261 -0.387583 -16.2463 TIMING: 49579500 CPU: 60203.4, 0.00847476/step Wall: 60203.4, 0.00847476/step, 0.9899 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49579500 1898.3914 10338.5952 6861.1969 87.2715 -68078.1419 -364.7481 0.0000 0.0000 22059.5389 -27197.8962 311.7826 -49257.4350 -27032.6194 310.5925 458.2706 461.8886 310370.4884 12.0141 12.4594 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 134.093 -146.508 -141.059 -146.508 348.058 267.272 -141.059 267.272 720.436 GPRESSURE: 49580000 187.452 -263.959 -148.161 -128.607 428.205 436.735 -143.488 113.625 609.804 PRESSAVG: 49580000 -10.3083 -3.64146 -67.0744 -3.64146 71.4836 51.2706 -67.0744 51.2706 -2.71549 GPRESSAVG: 49580000 -8.88612 -6.08481 -66.7463 -2.74075 71.0982 50.2421 -66.1743 51.5473 -1.81275 TIMING: 49580000 CPU: 60207.7, 0.00851047/step Wall: 60207.7, 0.00851047/step, 0.992888 hours remaining, 3882.019531 MB of memory 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 1873.4881 10304.9120 6924.0167 75.1385 -67607.1269 -763.2155 0.0000 0.0000 22109.5902 -27083.1970 312.4900 -49192.7872 -26904.5172 311.1870 400.8625 408.4870 308723.7017 19.4866 20.1331 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49580000 PRESSURE: 49580500 -940.109 124.701 -49.4047 124.701 -794.101 -80.3295 -49.4047 -80.3295 103.983 GPRESSURE: 49580500 -866.841 153.931 100.382 105.807 -684.647 134.226 -215.765 -226.905 38.7512 PRESSAVG: 49580500 12.2603 -109.655 -6.15856 -109.655 36.9966 46.6531 -6.15856 46.6531 -7.72016 GPRESSAVG: 49580500 12.9685 -108.193 -7.37985 -111.177 37.0368 48.9797 -5.03737 46.198 -8.69458 TIMING: 49580500 CPU: 60211.9, 0.00840307/step Wall: 60211.9, 0.00840307/step, 0.979191 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49580500 1867.8232 10400.5969 6857.0860 91.0739 -67862.0689 -693.6208 0.0000 0.0000 21907.4582 -27431.6514 309.6332 -49339.1096 -27258.8020 311.2129 -543.4089 -504.2456 311368.2753 13.8456 13.7702 LDB: ============= START OF LOAD BALANCING ============== 60215.5 LDB: ============== END OF LOAD BALANCING =============== 60215.5 LDB: =============== DONE WITH MIGRATION ================ 60215.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60215.9 LDB: Largest compute 1194 load 0.041824 is 13.9% of average load 0.300324 LDB: Average compute 0.010244 is 3.4% of average load 0.300324 LDB: TIME 60215.9 LOAD: AVG 0.300324 MAX 0.323537 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 60215.9 LOAD: AVG 0.300324 MAX 0.323537 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 60215.9 LOAD: AVG 0.300324 MAX 0.316607 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 60215.9 LDB: =============== DONE WITH MIGRATION ================ 60215.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49581000 -215.562 49.774 330.414 49.774 695.477 -18.5213 330.414 -18.5213 -888.124 GPRESSURE: 49581000 -136.06 37.1692 389.542 37.9956 447.582 -149.226 231.442 -46.6081 -766.688 PRESSAVG: 49581000 -7.5834 -43.1624 -48.3993 -43.1624 32.3399 30.6781 -48.3993 30.6781 12.7757 GPRESSAVG: 49581000 -6.28002 -42.6635 -48.0984 -43.2865 32.9832 27.3003 -48.1771 30.6038 13.9654 TIMING: 49581000 CPU: 60216.1, 0.00845755/step Wall: 60216.1, 0.00845755/step, 0.984365 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49581000 1913.4681 10401.2215 6820.9272 80.7972 -67945.1461 -493.6166 0.0000 0.0000 22008.5863 -27213.7624 311.0625 -49222.3487 -27040.8105 310.6506 -136.0694 -151.7219 310905.2191 12.5107 13.5562 PRESSURE: 49581500 -220.377 231.182 -154.776 231.182 -124.175 22.0634 -154.776 22.0634 -647.168 GPRESSURE: 49581500 -403.346 185.833 -188.728 197.716 -41.7584 126.03 -139.433 33.1916 -531.05 PRESSAVG: 49581500 -19.1168 0.262409 -2.75084 0.26241 61.0374 88.8616 -2.75084 88.8616 -46.751 GPRESSAVG: 49581500 -19.6612 -0.416814 -2.82369 -0.760544 64.0209 89.451 -5.35466 87.3689 -46.5934 TIMING: 49581500 CPU: 60220.3, 0.00845557/step Wall: 60220.3, 0.00845557/step, 0.98296 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49581500 1871.5496 10306.4503 6816.9330 81.6835 -67874.9571 -600.8911 0.0000 0.0000 22027.9978 -27371.2340 311.3368 -49399.2318 -27181.7299 310.5382 -330.5734 -325.3848 309797.3160 -1.6101 -0.7446 PRESSURE: 49582000 -590.991 379.097 -21.616 379.097 -44.5839 -257.466 -21.616 -257.466 293.004 GPRESSURE: 49582000 -624.383 235.794 -222.38 373.522 -4.73269 -110.765 205.407 -269.204 332.353 PRESSAVG: 49582000 -71.7636 -1.36371 -14.2316 -1.36371 23.3051 49.1208 -14.2316 49.1208 24.1407 GPRESSAVG: 49582000 -71.2146 -2.91037 -15.3361 0.653131 21.8108 48.7691 -12.4754 49.0501 23.9699 TIMING: 49582000 CPU: 60224.5, 0.00837548/step Wall: 60224.5, 0.00837548/step, 0.972486 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49582000 1899.9944 10205.4962 6790.1861 76.6640 -67920.1201 -609.7015 0.0000 0.0000 21868.8287 -27688.6523 309.0872 -49557.4810 -27517.3183 308.5146 -114.1904 -98.9209 311234.6876 -8.1060 -8.4780 LDB: ============= START OF LOAD BALANCING ============== 60229 LDB: ============== END OF LOAD BALANCING =============== 60229 LDB: =============== DONE WITH MIGRATION ================ 60229 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60229.3 LDB: Largest compute 1378 load 0.045480 is 15.2% of average load 0.299585 LDB: Average compute 0.010247 is 3.4% of average load 0.299585 LDB: TIME 60229.3 LOAD: AVG 0.299585 MAX 0.320166 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 60229.3 LOAD: AVG 0.299585 MAX 0.320166 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 60229.3 LOAD: AVG 0.299585 MAX 0.31561 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 60229.3 LDB: =============== DONE WITH MIGRATION ================ 60229.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49582500 380.42 -407.573 -284.427 -407.573 -50.0553 -37.2202 -284.427 -37.2202 186.484 GPRESSURE: 49582500 256.992 -308.626 -259.177 -360.219 122.182 10.0722 -5.29836 -111.212 163.363 PRESSAVG: 49582500 -62.8015 -15.6697 -24.7191 -15.6697 40.2128 40.5152 -24.7191 40.5152 -8.80573 GPRESSAVG: 49582500 -60.4036 -14.9436 -23.0643 -13.3673 38.95 38.5809 -24.339 41.7512 -6.08518 TIMING: 49582500 CPU: 60228.7, 0.00844611/step Wall: 60228.7, 0.00844611/step, 0.979514 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49582500 1813.0288 10245.9142 6884.5302 87.8241 -67774.8215 -636.8080 0.0000 0.0000 21744.4335 -27635.8988 307.3290 -49380.3323 -27458.4139 308.3423 172.2830 180.8457 310101.9948 -10.4648 -9.1796 PRESSURE: 49583000 -512.649 -288.117 7.20023 -288.117 408.342 63.1195 7.20023 63.1195 -9.32195 GPRESSURE: 49583000 -423.764 -414.803 7.14123 -134.272 467.611 84.5086 -9.64562 46.4594 -85.0504 PRESSAVG: 49583000 -26.5446 -11.2433 -52.9284 -11.2433 50.5553 60.7279 -52.9284 60.7279 -1.26844 GPRESSAVG: 49583000 -27.6207 -9.94426 -53.5296 -12.2032 49.887 63.6119 -52.4676 59.6778 -2.08968 TIMING: 49583000 CPU: 60232.9, 0.00841281/step Wall: 60232.9, 0.00841281/step, 0.974484 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49583000 1863.5750 10223.8234 6794.8382 82.4881 -67782.8460 -542.3111 0.0000 0.0000 21800.1323 -27560.3000 308.1163 -49360.4323 -27387.1669 309.2233 -37.8764 -13.7342 311882.5915 7.5808 6.7255 PRESSURE: 49583500 467.237 -177.131 -317.03 -177.131 535.046 -189.024 -317.03 -189.024 268.863 GPRESSURE: 49583500 352.668 -105.2 -292.646 -160.227 671.627 -206.019 -237.47 -236.656 227.904 PRESSAVG: 49583500 -59.2231 12.6572 -54.9058 12.6572 70.0551 -5.93501 -54.9058 -5.93501 -24.4462 GPRESSAVG: 49583500 -57.1627 13.3383 -54.6954 11.1789 70.1795 -7.54504 -55.2903 -7.12473 -24.2447 TIMING: 49583500 CPU: 60237.2, 0.00850139/step Wall: 60237.2, 0.00850139/step, 0.983564 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49583500 1850.0139 10278.3000 6847.5367 81.0455 -67873.1165 -556.5693 0.0000 0.0000 21813.5900 -27559.1996 308.3065 -49372.7896 -27385.0296 309.2039 423.7152 417.3996 310262.8788 -4.5381 -3.7426 LDB: ============= START OF LOAD BALANCING ============== 60242.5 LDB: ============== END OF LOAD BALANCING =============== 60242.5 LDB: =============== DONE WITH MIGRATION ================ 60242.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60242.9 LDB: Largest compute 89 load 0.041069 is 13.7% of average load 0.298765 LDB: Average compute 0.010217 is 3.4% of average load 0.298765 LDB: TIME 60242.9 LOAD: AVG 0.298765 MAX 0.317929 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 60242.9 LOAD: AVG 0.298765 MAX 0.317929 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 60242.9 LOAD: AVG 0.298765 MAX 0.315083 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 60242.9 LDB: =============== DONE WITH MIGRATION ================ 60242.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49584000 64.5682 -93.0979 10.6157 -93.0979 -254.759 291.635 10.6157 291.635 435.134 GPRESSURE: 49584000 253.816 -4.29918 33.6418 0.756686 -210.405 170.665 53.4193 565.189 283.659 PRESSAVG: 49584000 -55.4348 27.8836 -39.7132 27.8836 71.5087 -14.8359 -39.7132 -14.8359 6.04299 GPRESSAVG: 49584000 -55.003 29.1208 -38.9826 27.8864 70.8948 -15.6907 -43.0065 -15.7205 7.60391 TIMING: 49584000 CPU: 60241.4, 0.00848685/step Wall: 60241.4, 0.00848685/step, 0.980702 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49584000 1817.7343 10244.7528 6801.5078 63.0392 -67907.8128 -580.9579 0.0000 0.0000 22026.9649 -27534.7717 311.3222 -49561.7365 -27366.5186 308.2334 81.6476 109.0235 310793.4589 7.3723 7.8319 PRESSURE: 49584500 -930.084 -52.7022 142.08 -52.7022 -12.7485 -91.1532 142.08 -91.1532 -278.516 GPRESSURE: 49584500 -830.99 -96.7561 71.3462 28.3007 -19.6335 -70.0343 87.8854 -195.906 -331.001 PRESSAVG: 49584500 -53.2319 13.5233 -72.8856 13.5233 51.8063 -1.53611 -72.8856 -1.53611 -0.931658 GPRESSAVG: 49584500 -54.6955 13.2644 -73.0318 13.359 50.2263 -3.11454 -72.3023 1.16129 1.0573 TIMING: 49584500 CPU: 60245.6, 0.00838798/step Wall: 60245.6, 0.00838798/step, 0.968112 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49584500 1837.6055 10425.7396 6882.7711 88.0871 -67567.6430 -853.2322 0.0000 0.0000 21782.4927 -27404.1791 307.8670 -49186.6719 -27246.9206 308.8242 -407.1162 -393.8750 311660.1652 -0.7858 -1.1373 WRITING COORDINATES TO DCD FILE AT STEP 49585000 WRITING COORDINATES TO RESTART FILE AT STEP 49585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49585000 286.187 -131.108 111.267 -131.108 -32.8388 -388.514 111.267 -388.514 271.472 GPRESSURE: 49585000 250.712 -31.373 188.343 6.71027 66.8805 -340.992 22.3657 -309.571 239.423 PRESSAVG: 49585000 -88.697 26.6308 -47.0654 26.6308 70.8649 -56.7965 -47.0654 -56.7965 22.7914 GPRESSAVG: 49585000 -89.6033 26.662 -47.5425 27.1071 70.9868 -56.4562 -46.4288 -58.8584 22.0936 TIMING: 49585000 CPU: 60249.8, 0.00845107/step Wall: 60249.8, 0.00845107/step, 0.974221 hours remaining, 3882.019531 MB of memory 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 1816.6540 10311.2047 6845.5783 85.6153 -67943.1391 -486.0526 0.0000 0.0000 21920.1554 -27449.9842 309.8126 -49370.1396 -27284.3978 308.9174 174.9399 185.6718 311012.7555 1.6531 1.1591 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49585000 PRESSURE: 49585500 568.306 -363.377 109.643 -363.377 -42.0095 225.868 109.643 225.868 -345.471 GPRESSURE: 49585500 617.528 -427.551 17.7808 -426.285 -146.169 98.3831 -90.247 67.1475 -261.696 PRESSAVG: 49585500 -18.3562 -60.9815 -37.5934 -60.9815 0.085627 -69.5553 -37.5934 -69.5553 -10.7284 GPRESSAVG: 49585500 -17.1176 -61.6747 -38.0947 -62.9126 -0.387882 -69.3657 -38.6068 -69.8682 -11.7791 TIMING: 49585500 CPU: 60254.1, 0.00852883/step Wall: 60254.1, 0.00852883/step, 0.982 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49585500 1839.9654 10451.8650 6901.8015 96.5019 -68207.0648 -409.8705 0.0000 0.0000 21943.5667 -27383.2348 310.1435 -49326.8014 -27215.2548 309.7568 60.2752 69.8874 309045.1622 -9.6663 -9.7615 LDB: ============= START OF LOAD BALANCING ============== 60256.1 LDB: ============== END OF LOAD BALANCING =============== 60256.1 LDB: =============== DONE WITH MIGRATION ================ 60256.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60256.4 LDB: Largest compute 1282 load 0.043806 is 14.6% of average load 0.299642 LDB: Average compute 0.010279 is 3.4% of average load 0.299642 LDB: TIME 60256.4 LOAD: AVG 0.299642 MAX 0.323143 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 60256.4 LOAD: AVG 0.299642 MAX 0.323143 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 60256.4 LOAD: AVG 0.299642 MAX 0.315985 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 60256.4 LDB: =============== DONE WITH MIGRATION ================ 60256.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49586000 734.608 -146.664 138.499 -146.664 245.048 136.646 138.499 136.646 96.9955 GPRESSURE: 49586000 622.753 -146.825 90.1132 -83.7914 280.756 46.6174 -149.811 120.097 149.005 PRESSAVG: 49586000 35.2126 19.1355 -71.4244 19.1355 16.169 -60.1175 -71.4244 -60.1175 -15.0808 GPRESSAVG: 49586000 36.7958 19.5188 -72.603 19.9606 17.0489 -58.2101 -70.5911 -59.6477 -15.2944 TIMING: 49586000 CPU: 60258.3, 0.00845232/step Wall: 60258.3, 0.00845232/step, 0.972017 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49586000 1877.0485 10528.3645 6823.6821 79.6074 -67955.4640 -498.0893 0.0000 0.0000 22009.1474 -27135.7034 311.0704 -49144.8508 -26969.5313 311.1991 358.8838 350.8377 309795.4248 12.1002 12.8501 PRESSURE: 49586500 126.132 -86.5979 -163.055 -86.5979 -95.0622 -215.591 -163.055 -215.591 147.344 GPRESSURE: 49586500 172.288 -84.2126 -293.351 -8.32686 -303.286 -252.769 -253.974 -108.702 360.483 PRESSAVG: 49586500 39.8226 25.6277 -43.6148 25.6277 6.27415 -5.67478 -43.6148 -5.67478 1.6459 GPRESSAVG: 49586500 39.9872 25.536 -43.9065 25.2311 5.65255 -4.04236 -44.3436 -3.98377 2.25574 TIMING: 49586500 CPU: 60262.6, 0.00848611/step Wall: 60262.6, 0.00848611/step, 0.974724 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49586500 1847.8529 10317.3724 6901.8543 79.1990 -67719.4872 -731.6078 0.0000 0.0000 21863.1762 -27441.6402 309.0073 -49304.8164 -27270.1519 309.5839 59.4714 76.4949 311013.0509 15.9142 15.9652 PRESSURE: 49587000 -398.113 -373.197 10.2106 -373.197 -362.641 -149.025 10.2106 -149.025 521.695 GPRESSURE: 49587000 -501.968 -207.693 32.1437 -284.249 -196.115 -252.709 153.91 -77.6088 459.339 PRESSAVG: 49587000 -46.7005 14.0318 18.9486 14.0318 36.7017 -3.09386 18.9486 -3.09386 5.0502 GPRESSAVG: 49587000 -47.3323 12.9673 19.5072 15.0953 37.0823 -3.43872 18.8107 -5.77878 3.92091 TIMING: 49587000 CPU: 60266.8, 0.00843128/step Wall: 60266.8, 0.00843129/step, 0.967256 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49587000 1828.1865 10347.8072 6846.9612 83.7745 -67670.2090 -812.1048 0.0000 0.0000 22111.2979 -27264.2865 312.5142 -49375.5844 -27080.3967 309.9990 -79.6864 -79.5812 310594.2796 -1.6495 -2.1097 LDB: ============= START OF LOAD BALANCING ============== 60269.6 LDB: ============== END OF LOAD BALANCING =============== 60269.6 LDB: =============== DONE WITH MIGRATION ================ 60269.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60269.9 LDB: Largest compute 1458 load 0.045985 is 15.4% of average load 0.298216 LDB: Average compute 0.010243 is 3.4% of average load 0.298216 LDB: TIME 60270 LOAD: AVG 0.298216 MAX 0.323555 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 60270 LOAD: AVG 0.298216 MAX 0.323555 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 60270 LOAD: AVG 0.298216 MAX 0.314599 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 60270 LDB: =============== DONE WITH MIGRATION ================ 60270 Info: useSync: 1 useProxySync: 0 PRESSURE: 49587500 -34.3186 135.078 -259.537 135.078 90.6044 214.43 -259.537 214.43 225.83 GPRESSURE: 49587500 -36.5073 246.504 -163.585 162.771 56.4384 251.22 -104.198 122.218 307.838 PRESSAVG: 49587500 -79.1587 6.51346 -1.74794 6.51346 122.356 -8.94374 -1.74794 -8.94374 28.21 GPRESSAVG: 49587500 -79.9894 6.11057 -1.75378 5.06488 124.883 -8.30212 0.985308 -7.84971 29.7451 TIMING: 49587500 CPU: 60271, 0.00848922/step Wall: 60271, 0.00848922/step, 0.972723 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49587500 1856.7279 10309.0903 6802.2239 76.2933 -67754.0924 -607.0356 0.0000 0.0000 22112.2865 -27204.5060 312.5282 -49316.7925 -27029.7640 312.2340 94.0385 109.2564 309760.1122 23.8025 24.8796 PRESSURE: 49588000 -253.241 -320.034 28.2518 -320.034 313.368 -32.4346 28.2518 -32.4346 145.467 GPRESSURE: 49588000 -291.741 -347.733 -26.1048 -348.054 336.02 175.788 73.183 -67.3117 292.207 PRESSAVG: 49588000 -25.6568 -16.2834 57.1787 -16.2834 88.5174 -12.4124 57.1787 -12.4124 4.23012 GPRESSAVG: 49588000 -26.2981 -18.8675 56.9058 -16.5701 89.9443 -13.6399 56.8073 -11.9002 5.52043 TIMING: 49588000 CPU: 60275.3, 0.00847349/step Wall: 60275.3, 0.00847349/step, 0.969744 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49588000 1845.8257 10428.5265 6866.8335 88.9781 -67838.1552 -568.8432 0.0000 0.0000 21864.5216 -27312.3130 309.0263 -49176.8346 -27133.6839 310.2188 68.5316 112.1620 311805.9061 22.3636 23.0555 PRESSURE: 49588500 105.002 172.59 -193.962 172.59 761.737 214.497 -193.962 214.497 262.056 GPRESSURE: 49588500 250.263 126.035 27.8559 85.1061 790.99 55.9124 -116.689 359.265 128.001 PRESSAVG: 49588500 26.3961 -45.4154 43.9329 -45.4154 -11.0426 6.39557 43.9329 6.39557 2.9752 GPRESSAVG: 49588500 26.5579 -44.8628 44.5836 -47.1928 -11.8764 6.94965 42.8081 9.89792 0.260472 TIMING: 49588500 CPU: 60279.6, 0.00860008/step Wall: 60279.6, 0.00860008/step, 0.983037 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49588500 1874.6058 10325.0827 6870.5119 79.0613 -67869.5384 -500.4201 0.0000 0.0000 21991.5405 -27229.1564 310.8216 -49220.6969 -27062.0447 310.6814 376.2650 389.7512 309732.1522 6.1096 4.9806 LDB: ============= START OF LOAD BALANCING ============== 60283.2 LDB: ============== END OF LOAD BALANCING =============== 60283.2 LDB: =============== DONE WITH MIGRATION ================ 60283.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60283.6 LDB: Largest compute 1282 load 0.042529 is 14.1% of average load 0.301383 LDB: Average compute 0.010283 is 3.4% of average load 0.301383 LDB: TIME 60283.6 LOAD: AVG 0.301383 MAX 0.327335 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 60283.6 LOAD: AVG 0.301383 MAX 0.327335 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 60283.6 LOAD: AVG 0.301383 MAX 0.317583 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 60283.6 LDB: =============== DONE WITH MIGRATION ================ 60283.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49589000 304.067 -10.0939 75.9189 -10.0939 -6.00719 -293.071 75.9189 -293.071 -244.149 GPRESSURE: 49589000 199.899 -33.8805 123.238 -159.964 100.417 -448.603 -77.3827 -243.925 -226.419 PRESSAVG: 49589000 -1.25614 15.2056 48.3244 15.2056 17.7623 -19.5243 48.3244 -19.5243 43.3435 GPRESSAVG: 49589000 0.695595 17.2861 49.3496 16.893 14.7743 -19.0314 48.7617 -21.9285 43.3484 TIMING: 49589000 CPU: 60283.8, 0.00845913/step Wall: 60283.8, 0.00845913/step, 0.965751 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49589000 1876.1327 10407.7309 6872.6375 71.8261 -67453.7107 -857.3796 0.0000 0.0000 22047.8742 -27034.8889 311.6178 -49082.7632 -26867.4902 311.2301 17.9700 24.6324 310439.1052 19.9499 19.6061 PRESSURE: 49589500 -410.65 -10.3667 271.598 -10.3667 -173.267 -449.744 271.598 -449.744 -105.11 GPRESSURE: 49589500 -427.543 175.195 344.711 121.393 -63.233 -395.853 168.171 -376.404 -207.012 PRESSAVG: 49589500 -9.57896 -7.66953 65.5853 -7.66953 -1.5454 -68.3457 65.5853 -68.3457 15.5208 GPRESSAVG: 49589500 -10.9768 -7.05672 63.6985 -9.38808 0.0180079 -69.363 63.7676 -68.3823 16.3556 TIMING: 49589500 CPU: 60288, 0.00838976/step Wall: 60288, 0.00838976/step, 0.956665 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49589500 1935.0681 10288.0683 6860.2131 80.4558 -67719.9345 -719.8973 0.0000 0.0000 21905.9687 -27370.0579 309.6121 -49276.0266 -27193.2360 310.6161 -229.6758 -232.5959 308941.3354 1.4655 1.7989 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 -499.548 35.7033 -1.31028 35.7033 17.4946 -336.432 -1.31028 -336.432 154.343 GPRESSURE: 49590000 -482.252 -60.6344 -109.58 -91.1707 148.724 -312.051 -88.1083 -241.91 76.8505 PRESSAVG: 49590000 -66.5798 54.4173 3.36486 54.4173 67.1759 -99.0655 3.36486 -99.0655 -10.2136 GPRESSAVG: 49590000 -67.9291 54.8647 2.2801 54.7624 68.486 -97.6107 2.87523 -99.169 -9.34515 TIMING: 49590000 CPU: 60292.2, 0.00846758/step Wall: 60292.2, 0.00846758/step, 0.964364 hours remaining, 3882.019531 MB of memory 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 1822.1266 10266.6486 6831.4769 92.6536 -67934.5692 -508.2892 0.0000 0.0000 22180.9632 -27248.9894 313.4988 -49429.9526 -27074.8375 310.1347 -109.2369 -85.5592 310471.7757 -3.2058 -2.9294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49590000 LDB: ============= START OF LOAD BALANCING ============== 60296.7 LDB: ============== END OF LOAD BALANCING =============== 60296.7 LDB: =============== DONE WITH MIGRATION ================ 60296.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60297.1 LDB: Largest compute 1282 load 0.042530 is 14.2% of average load 0.299589 LDB: Average compute 0.010270 is 3.4% of average load 0.299589 LDB: TIME 60297.1 LOAD: AVG 0.299589 MAX 0.324605 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 60297.1 LOAD: AVG 0.299589 MAX 0.324605 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 60297.1 LOAD: AVG 0.299589 MAX 0.315796 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 60297.1 LDB: =============== DONE WITH MIGRATION ================ 60297.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49590500 761.55 180.153 322.39 180.153 -106.08 -154.553 322.39 -154.553 55.3893 GPRESSURE: 49590500 625.505 91.9769 467.283 152.886 82.568 53.8644 316.784 -231.604 3.34798 PRESSAVG: 49590500 3.17707 -14.3146 3.36344 -14.3146 19.0294 -33.2285 3.36344 -33.2285 -6.20361 GPRESSAVG: 49590500 4.59708 -16.1456 3.97666 -14.8541 19.0755 -32.4204 6.7622 -34.7508 -6.4025 TIMING: 49590500 CPU: 60296.5, 0.00847428/step Wall: 60296.5, 0.00847428/step, 0.963949 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49590500 1861.4287 10206.9035 6888.8009 81.0815 -67460.3568 -722.9699 0.0000 0.0000 22017.8611 -27127.2512 311.1936 -49145.1123 -26951.0881 310.9419 236.9531 237.1404 311079.4230 5.3343 5.7567 PRESSURE: 49591000 326.175 -132.083 -139.07 -132.083 464.284 265.237 -139.07 265.237 888.57 GPRESSURE: 49591000 343.406 -220.863 -230.285 -119.008 645.76 140.411 -144.643 101.656 677.325 PRESSAVG: 49591000 -0.332126 -29.3618 5.81062 -29.3618 -36.6649 -46.3906 5.81062 -46.3906 8.42146 GPRESSAVG: 49591000 -1.68157 -29.6485 5.87321 -29.2863 -37.2377 -47.4637 5.5639 -45.7203 7.59886 TIMING: 49591000 CPU: 60300.7, 0.00841674/step Wall: 60300.7, 0.00841674/step, 0.956235 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49591000 1844.8459 10286.5022 6802.7192 75.1098 -67707.7000 -483.5878 0.0000 0.0000 21965.0810 -27217.0298 310.4476 -49182.1108 -27036.4331 310.1641 559.6763 555.4969 311002.1717 -9.5252 -10.4401 PRESSURE: 49591500 9.71886 -32.9428 -362.191 -32.9428 -28.941 73.2938 -362.191 73.2938 -471.15 GPRESSURE: 49591500 -17.6044 7.74181 -223.48 -214.673 160.001 170.84 -428.119 -141.913 -558.585 PRESSAVG: 49591500 19.587 -48.3984 -32.0705 -48.3984 24.7387 -14.4731 -32.0705 -14.4731 19.6609 GPRESSAVG: 49591500 20.8025 -46.8448 -34.3256 -47.2416 24.4882 -15.6246 -29.37 -13.8797 20.1696 TIMING: 49591500 CPU: 60304.9, 0.00841421/step Wall: 60304.9, 0.00841421/step, 0.95478 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49591500 1840.5684 10332.5992 6831.0878 79.8754 -67631.1810 -812.6832 0.0000 0.0000 21944.5459 -27415.1876 310.1574 -49359.7335 -27242.7966 309.6355 -163.4573 -138.7295 311164.3071 21.3288 21.8201 LDB: ============= START OF LOAD BALANCING ============== 60310.2 LDB: ============== END OF LOAD BALANCING =============== 60310.2 LDB: =============== DONE WITH MIGRATION ================ 60310.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60310.6 LDB: Largest compute 1458 load 0.044153 is 14.8% of average load 0.299152 LDB: Average compute 0.010277 is 3.4% of average load 0.299152 LDB: TIME 60310.6 LOAD: AVG 0.299152 MAX 0.321588 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 60310.6 LOAD: AVG 0.299152 MAX 0.321588 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 60310.6 LOAD: AVG 0.299152 MAX 0.315388 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 60310.6 LDB: =============== DONE WITH MIGRATION ================ 60310.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49592000 -799.227 -220.097 -365.333 -220.097 -802.153 -250.425 -365.333 -250.425 164.491 GPRESSURE: 49592000 -711.62 -208.278 -266.258 -403.075 -676.265 -282.612 -364.864 -208.057 12.9729 PRESSAVG: 49592000 21.5349 1.01546 -73.1156 1.01546 -5.13142 -22.4359 -73.1156 -22.4359 7.22993 GPRESSAVG: 49592000 22.9936 1.42664 -72.826 2.38896 -4.86838 -22.257 -74.1193 -25.2425 7.95373 TIMING: 49592000 CPU: 60309.1, 0.00846988/step Wall: 60309.1, 0.00846988/step, 0.959919 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49592000 1934.1029 10446.5620 6807.5051 83.8549 -67573.5770 -785.4751 0.0000 0.0000 21923.4899 -27163.5374 309.8598 -49087.0273 -27003.5292 310.3571 -478.9633 -458.3038 309722.0277 7.8778 8.6930 PRESSURE: 49592500 119.758 -152.214 193.999 -152.214 -102.661 -189.33 193.999 -189.33 123.544 GPRESSURE: 49592500 224.697 -148.999 272.757 -204.71 -203.116 -194.95 103.88 -163.632 179.991 PRESSAVG: 49592500 21.4608 49.5875 21.3535 49.5875 -39.4563 39.6052 21.3535 39.6052 8.85566 GPRESSAVG: 49592500 22.9894 50.2757 19.3084 50.1435 -40.2609 40.2051 22.9508 43.2326 8.93519 TIMING: 49592500 CPU: 60313.3, 0.00840462/step Wall: 60313.3, 0.00840462/step, 0.951357 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49592500 1866.5513 10486.0601 6841.9898 83.9946 -67771.8888 -541.0076 0.0000 0.0000 22088.3704 -26945.9301 312.1901 -49034.3005 -26776.0186 311.2607 46.8803 67.1908 310427.5894 -3.0466 -2.7788 PRESSURE: 49593000 268.721 203.54 -326.421 203.54 485.081 -68.5733 -326.421 -68.5733 -435.957 GPRESSURE: 49593000 282.704 232.021 -145.607 56.4391 358.958 -27.033 -250.828 -70.2688 -374.788 PRESSAVG: 49593000 -4.73371 -30.1341 6.49308 -30.1341 -9.81328 39.9418 6.49308 39.9418 -2.00815 GPRESSAVG: 49593000 -5.98068 -31.7946 7.18716 -31.2189 -11.1127 39.8357 5.49255 40.6476 0.803449 TIMING: 49593000 CPU: 60317.5, 0.00841552/step Wall: 60317.5, 0.00841552/step, 0.951421 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49593000 1913.3952 10332.7535 6877.9151 79.5086 -67717.2622 -538.8003 0.0000 0.0000 22036.9345 -27015.5557 311.4632 -49052.4902 -26845.8512 311.4220 105.9482 88.9579 309327.5977 -5.5184 -5.4300 PRESSURE: 49593500 133.4 232.481 -269.402 232.481 730.586 432.637 -269.402 432.637 -184.662 GPRESSURE: 49593500 119.6 114.274 -320.289 180.015 746.388 207.499 -396.965 504.176 -165.794 PRESSAVG: 49593500 31.3129 -17.7281 -4.23416 -17.7281 -11.4971 2.697 -4.23416 2.697 -2.40108 GPRESSAVG: 49593500 32.8921 -19.5254 -4.26034 -18.1058 -10.1715 2.34082 -4.2706 1.63137 -5.44782 TIMING: 49593500 CPU: 60321.7, 0.00842111/step Wall: 60321.7, 0.00842111/step, 0.950884 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49593500 1870.1657 10403.9980 6894.7420 77.6409 -67667.7132 -638.7166 0.0000 0.0000 21815.8137 -27244.0695 308.3379 -49059.8832 -27077.0982 310.5377 226.4413 233.3977 309382.7139 5.8049 5.7576 LDB: ============= START OF LOAD BALANCING ============== 60323.7 LDB: ============== END OF LOAD BALANCING =============== 60323.7 LDB: =============== DONE WITH MIGRATION ================ 60323.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60324 LDB: Largest compute 3236 load 0.043086 is 14.3% of average load 0.300388 LDB: Average compute 0.010286 is 3.4% of average load 0.300388 LDB: TIME 60324.1 LOAD: AVG 0.300388 MAX 0.324519 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 60324.1 LOAD: AVG 0.300388 MAX 0.324519 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 60324.1 LOAD: AVG 0.300388 MAX 0.316567 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 60324.1 LDB: =============== DONE WITH MIGRATION ================ 60324.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49594000 -77.7785 -13.9663 -320.733 -13.9663 391.356 261.198 -320.733 261.198 15.3368 GPRESSURE: 49594000 -213.52 -155.678 -144.395 48.4096 438.043 243.328 -228.193 299.375 142.717 PRESSAVG: 49594000 -39.4706 -3.61054 5.15572 -3.61054 52.7578 46.9935 5.15572 46.9935 -3.42128 GPRESSAVG: 49594000 -43.0356 -0.218064 5.22823 -4.8209 52.8458 46.9941 5.0814 48.6035 -0.373047 TIMING: 49594000 CPU: 60326, 0.00843824/step Wall: 60326, 0.00843824/step, 0.951646 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49594000 1915.8320 10249.0941 6867.9402 80.1773 -67703.6674 -663.9968 0.0000 0.0000 22021.1190 -27233.5017 311.2396 -49254.6206 -27062.7828 310.1807 109.6383 122.4134 310690.6347 3.2887 3.1457 PRESSURE: 49594500 183.557 356.364 63.3573 356.364 313.398 -275.572 63.3573 -275.572 -177.003 GPRESSURE: 49594500 176.319 389.649 61.5279 326.478 276.137 -366.685 12.1842 -89.3645 -33.1068 PRESSAVG: 49594500 -2.44088 -59.5857 -30.5854 -59.5857 16.1005 -75.2877 -30.5854 -75.2877 -1.54367 GPRESSAVG: 49594500 -2.3418 -61.0023 -32.0207 -60.0703 15.4687 -74.0472 -31.3431 -73.7433 -3.41246 TIMING: 49594500 CPU: 60330.2, 0.00841856/step Wall: 60330.2, 0.00841856/step, 0.948257 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49594500 1847.8061 10390.0041 6876.7577 86.4369 -67830.8509 -579.9469 0.0000 0.0000 21885.9236 -27323.8695 309.3288 -49209.7931 -27157.3322 309.8752 106.6505 139.7833 309770.5483 4.0387 3.2382 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 -67.3567 -247.285 -81.8823 -247.285 -220.964 226.675 -81.8823 226.675 -358.885 GPRESSURE: 49595000 -95.0541 -217.37 -61.9281 -75.9676 -189.016 126.219 28.2023 319.455 -325.657 PRESSAVG: 49595000 -3.3254 -52.6451 -41.8393 -52.6451 39.5427 27.8244 -41.8393 27.8244 17.2021 GPRESSAVG: 49595000 -4.86368 -54.7114 -39.9974 -52.6509 38.5552 29.4164 -40.4069 28.3036 17.915 TIMING: 49595000 CPU: 60334.4, 0.00846379/step Wall: 60334.4, 0.00846379/step, 0.952176 hours remaining, 3882.019531 MB of memory 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 1820.8920 10223.8241 6858.5487 87.5110 -67744.4554 -788.7989 0.0000 0.0000 22030.0798 -27512.3987 311.3663 -49542.4785 -27332.4747 310.8001 -215.7353 -203.2425 309245.6728 17.8065 17.2022 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49595000 LDB: ============= START OF LOAD BALANCING ============== 60337.2 LDB: ============== END OF LOAD BALANCING =============== 60337.2 LDB: =============== DONE WITH MIGRATION ================ 60337.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60337.6 LDB: Largest compute 1106 load 0.044926 is 14.9% of average load 0.301172 LDB: Average compute 0.010290 is 3.4% of average load 0.301172 LDB: TIME 60337.6 LOAD: AVG 0.301172 MAX 0.319554 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 60337.6 LOAD: AVG 0.301172 MAX 0.319554 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 60337.6 LOAD: AVG 0.301172 MAX 0.317647 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 60337.6 LDB: =============== DONE WITH MIGRATION ================ 60337.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49595500 -677.768 53.1362 146.978 53.1362 144.683 -4.199 146.978 -4.199 160.889 GPRESSURE: 49595500 -591.144 121.65 -36.1441 97.8574 113.418 -59.8466 79.9343 -40.7891 164.655 PRESSAVG: 49595500 -72.2288 -42.7726 35.5053 -42.7726 46.7077 20.3863 35.5053 20.3863 15.3801 GPRESSAVG: 49595500 -69.7229 -42.5942 34.7209 -42.1233 46.5537 21.3966 37.4972 19.4442 15.136 TIMING: 49595500 CPU: 60338.7, 0.00851754/step Wall: 60338.7, 0.00851754/step, 0.95704 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49595500 1869.0996 10337.8952 6847.0600 76.2783 -67964.1472 -512.4957 0.0000 0.0000 22202.0314 -27144.2783 313.7966 -49346.3098 -26973.5127 309.8046 -124.0654 -104.3569 309796.8648 -3.3803 -2.6777 PRESSURE: 49596000 512.178 -19.585 15.3738 -19.585 162.817 -301.921 15.3738 -301.921 549.126 GPRESSURE: 49596000 540.891 -65.3404 -69.1219 -70.4572 154.422 -260.139 -236.043 -369.676 556.35 PRESSAVG: 49596000 38.7276 -37.657 37.4598 -37.657 45.2353 52.0473 37.4598 52.0473 21.2692 GPRESSAVG: 49596000 38.7564 -38.2748 37.4158 -38.3026 46.8863 54.1782 37.0877 51.7728 22.2314 TIMING: 49596000 CPU: 60342.9, 0.00849958/step Wall: 60342.9, 0.00849958/step, 0.953842 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49596000 1822.8853 10430.2422 6886.1839 83.7670 -67893.0736 -492.6628 0.0000 0.0000 21987.8127 -27174.8455 310.7689 -49162.6581 -27002.8115 311.7859 408.0405 417.2206 309703.9313 35.0773 35.9580 PRESSURE: 49596500 418.426 260.009 50.4982 260.009 406.842 21.3049 50.4982 21.3049 462.364 GPRESSURE: 49596500 369.643 169.862 -42.7813 444.236 256.213 -12.9753 -107.25 -14.7944 672.367 PRESSAVG: 49596500 -39.0945 -29.8115 50.5339 -29.8115 60.1075 11.4978 50.5339 11.4978 -14.2855 GPRESSAVG: 49596500 -41.8927 -29.9264 50.3643 -28.6576 60.67 12.0341 50.1643 9.96419 -13.1954 TIMING: 49596500 CPU: 60347.1, 0.00840129/step Wall: 60347.1, 0.00840129/step, 0.941644 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49596500 1849.4134 10451.5928 6762.1687 90.9967 -67752.9308 -552.4715 0.0000 0.0000 21880.8706 -27270.3602 309.2574 -49151.2308 -27111.2446 309.8821 429.2106 432.7410 311293.1076 2.2425 1.8606 LDB: ============= START OF LOAD BALANCING ============== 60350.8 LDB: ============== END OF LOAD BALANCING =============== 60350.8 LDB: =============== DONE WITH MIGRATION ================ 60350.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60351.1 LDB: Largest compute 2865 load 0.041845 is 14.0% of average load 0.299090 LDB: Average compute 0.010253 is 3.4% of average load 0.299090 LDB: TIME 60351.1 LOAD: AVG 0.29909 MAX 0.324544 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 60351.1 LOAD: AVG 0.29909 MAX 0.324544 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 60351.1 LOAD: AVG 0.29909 MAX 0.315506 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 60351.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 60351.1 PRESSURE: 49597000 169.449 -17.1039 243.943 -17.1039 39.2806 38.616 243.943 38.616 11.9931 GPRESSURE: 49597000 281.976 75.4546 75.2357 -112.526 67.8832 -99.5495 217.852 75.3519 -154.544 PRESSAVG: 49597000 22.8148 15.4774 -31.411 15.4774 53.6386 -63.3409 -31.411 -63.3409 -23.5066 GPRESSAVG: 49597000 24.4578 15.4242 -32.548 12.938 52.9133 -64.5454 -29.0137 -61.6093 -24.2542 TIMING: 49597000 CPU: 60351.3, 0.00844763/step Wall: 60351.3, 0.00844763/step, 0.945665 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49597000 1824.4949 10404.5331 6872.0495 79.6392 -67924.3789 -525.7397 0.0000 0.0000 21984.1396 -27285.2622 310.7170 -49269.4019 -27107.0553 309.9288 73.5744 65.1050 311245.4635 17.6489 17.7057 PRESSURE: 49597500 -209.665 -107.97 57.3207 -107.97 -506.233 -254.327 57.3207 -254.327 3.30441 GPRESSURE: 49597500 -230.39 -142.608 195.897 -183.193 -288.757 -87.2542 64.8136 -425.397 -91.2434 PRESSAVG: 49597500 -27.0761 -50.4196 20.2548 -50.4196 23.367 30.2408 20.2548 30.2408 8.56573 GPRESSAVG: 49597500 -26.9368 -50.9966 21.5849 -49.2822 24.4463 32.4841 19.3299 29.8137 10.1048 TIMING: 49597500 CPU: 60355.5, 0.00838788/step Wall: 60355.5, 0.00838788/step, 0.937812 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49597500 1871.5688 10338.5144 6873.4099 83.4845 -67420.3156 -708.7640 0.0000 0.0000 21947.2988 -27014.8032 310.1963 -48962.1020 -26846.4041 310.3157 -237.5312 -203.4636 311338.8399 1.6189 2.5381 PRESSURE: 49598000 -125.234 86.2736 -82.3842 86.2736 413.873 263.997 -82.3842 263.997 -85.3877 GPRESSURE: 49598000 164.609 111.604 -0.924389 188.705 354.47 299.323 -36.7814 211.946 -311.588 PRESSAVG: 49598000 -9.59297 -10.7904 -51.0497 -10.7904 -2.53414 -16.7509 -51.0497 -16.7509 28.6241 GPRESSAVG: 49598000 -7.52999 -9.60327 -53.1741 -8.40761 -4.67457 -17.75 -52.8172 -16.1987 27.3968 TIMING: 49598000 CPU: 60359.8, 0.0084468/step Wall: 60359.8, 0.0084468/step, 0.943226 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49598000 1887.8439 10309.0068 6880.7060 85.0870 -67584.9532 -610.9593 0.0000 0.0000 22000.7177 -27032.5511 310.9513 -49033.2689 -26869.3825 310.7511 67.7504 69.1639 310708.4807 5.4990 5.0641 LDB: ============= START OF LOAD BALANCING ============== 60364.3 LDB: ============== END OF LOAD BALANCING =============== 60364.3 LDB: =============== DONE WITH MIGRATION ================ 60364.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60364.6 LDB: Largest compute 89 load 0.042016 is 14.0% of average load 0.299934 LDB: Average compute 0.010256 is 3.4% of average load 0.299934 LDB: TIME 60364.6 LOAD: AVG 0.299934 MAX 0.32139 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 60364.6 LOAD: AVG 0.299934 MAX 0.32139 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 60364.6 LOAD: AVG 0.299934 MAX 0.315837 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 60364.6 LDB: =============== DONE WITH MIGRATION ================ 60364.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49598500 -147.126 191.361 412.322 191.361 -503.042 -201.058 412.322 -201.058 -147.979 GPRESSURE: 49598500 -231.729 -93.6474 374.912 211.969 -494.229 -153.633 175.866 -256.261 -48.5359 PRESSAVG: 49598500 -47.3666 -6.40638 -25.2471 -6.40638 -6.02653 13.1852 -25.2471 13.1852 22.8136 GPRESSAVG: 49598500 -47.7468 -7.4957 -27.1443 -7.82161 -4.53779 13.5743 -24.9645 13.8271 23.5756 TIMING: 49598500 CPU: 60364, 0.00845271/step Wall: 60364, 0.00845271/step, 0.942712 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49598500 1860.7712 10355.2970 6823.7725 72.1850 -67631.5666 -636.7335 0.0000 0.0000 21938.4023 -27217.8721 310.0705 -49156.2744 -27049.1285 310.7652 -266.0490 -258.1647 311314.1466 -10.1932 -9.5697 PRESSURE: 49599000 109.42 -193.064 423.838 -193.064 186.671 39.317 423.838 39.317 -129.003 GPRESSURE: 49599000 156.275 -32.079 439.259 -192.629 137.422 -34.8207 243.051 124.765 -15.0468 PRESSAVG: 49599000 -22.5128 -60.026 -12.5452 -60.026 -29.5993 -5.84554 -12.5452 -5.84554 -16.8368 GPRESSAVG: 49599000 -22.1397 -60.1705 -11.9479 -59.4163 -31.2336 -4.50978 -12.6043 -6.86296 -17.198 TIMING: 49599000 CPU: 60368.2, 0.00847208/step Wall: 60368.2, 0.00847208/step, 0.943695 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49599000 1831.1546 10323.0091 6857.8737 82.6035 -67647.2259 -608.0674 0.0000 0.0000 22013.1706 -27147.4817 311.1273 -49160.6523 -26973.9690 310.5526 55.6959 92.8833 310745.3459 -22.9829 -23.5238 PRESSURE: 49599500 250.705 -52.5195 129.097 -52.5195 424.458 -86.1288 129.097 -86.1288 488.764 GPRESSURE: 49599500 468.335 -5.33212 223.676 -238.793 327.543 -97.3877 -53.4004 45.3165 474.289 PRESSAVG: 49599500 0.364586 -33.6721 52.5952 -33.6721 -3.77224 -22.5809 52.5952 -22.5809 9.62521 GPRESSAVG: 49599500 0.833333 -35.1442 53.5939 -33.5203 -2.44717 -22.2779 53.5219 -21.4085 9.85232 TIMING: 49599500 CPU: 60372.4, 0.008455/step Wall: 60372.4, 0.008455/step, 0.940619 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49599500 1830.6216 10523.5474 6835.0094 82.8253 -67759.3195 -531.8882 0.0000 0.0000 22047.9908 -26971.2133 311.6194 -49019.2041 -26797.2475 311.4601 387.9756 423.3891 310725.4369 2.0725 2.7462 LDB: ============= START OF LOAD BALANCING ============== 60377.7 LDB: ============== END OF LOAD BALANCING =============== 60377.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 60377.8 LDB: ============= START OF LOAD BALANCING ============== 60378.1 LDB: Largest compute 1260 load 0.041191 is 13.7% of average load 0.300234 LDB: Average compute 0.010269 is 3.4% of average load 0.300234 LDB: TIME 60378.1 LOAD: AVG 0.300234 MAX 0.327718 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 60378.1 LOAD: AVG 0.300234 MAX 0.327718 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 60378.1 LOAD: AVG 0.300234 MAX 0.316683 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 60378.1 LDB: =============== DONE WITH MIGRATION ================ 60378.1 Info: useSync: 1 useProxySync: 0 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: 49600000 33.6277 213.058 -186.424 213.058 289.44 114.734 -186.424 114.734 -79.7319 GPRESSURE: 49600000 33.0103 159.531 -259.695 69.6016 306.795 -50.3927 -237.869 204.456 -57.5367 PRESSAVG: 49600000 37.9203 -102.56 -71.8669 -102.56 1.5926 -38.3563 -71.8669 -38.3563 8.87398 GPRESSAVG: 49600000 37.5821 -101.615 -72.3031 -101.207 1.76984 -37.4828 -71.4775 -39.1396 9.66697 TIMING: 49600000 CPU: 60376.6, 0.00841173/step Wall: 60376.6, 0.00841173/step, 0.934637 hours remaining, 3882.019531 MB of memory 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 1841.6451 10401.1758 6833.7311 78.3839 -67651.4278 -579.8869 0.0000 0.0000 22043.6200 -27032.7588 311.5576 -49076.3788 -26855.2678 311.9555 81.1119 94.0895 310451.0716 16.1290 16.3396 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49600000 PRESSURE: 49600500 -83.4265 -261.466 76.9545 -261.466 80.5871 116.238 76.9545 116.238 -210.563 GPRESSURE: 49600500 -80.0558 -216.126 132.531 -296.153 224.878 125.145 130.122 182.787 -251.809 PRESSAVG: 49600500 -52.3191 -88.0736 -27.5842 -88.0736 39.2041 65.4505 -27.5842 65.4505 6.14799 GPRESSAVG: 49600500 -51.6149 -88.6007 -27.1433 -88.6942 39.6247 68.0302 -26.9624 65.8369 5.6051 TIMING: 49600500 CPU: 60380.8, 0.00838204/step Wall: 60380.8, 0.00838203/step, 0.930173 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49600500 1864.2477 10330.2790 6802.2454 78.0921 -67646.7754 -507.6984 0.0000 0.0000 22167.6776 -26911.9320 313.3110 -49079.6096 -26740.8970 311.7530 -71.1340 -35.6626 311416.5311 -2.3223 -2.1284 PRESSURE: 49601000 397.871 136.087 403.739 136.087 356.177 -147.906 403.739 -147.906 732.203 GPRESSURE: 49601000 466.068 12.6494 307.304 37.0928 505.642 -155.635 345.094 -167.316 630.34 PRESSAVG: 49601000 -12.1366 -41.8284 -16.9467 -41.8284 69.562 24.3697 -16.9467 24.3697 -10.7801 GPRESSAVG: 49601000 -11.198 -41.3774 -16.7564 -40.5776 68.438 24.2301 -16.729 24.2447 -10.7085 TIMING: 49601000 CPU: 60385, 0.00841164/step Wall: 60385, 0.00841164/step, 0.93229 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49601000 1810.1261 10430.2603 6817.7749 80.8334 -67617.9732 -452.8390 0.0000 0.0000 21970.7182 -26961.0994 310.5273 -48931.8175 -26797.7636 311.4180 495.4169 534.0166 309847.8913 15.5484 15.5105 PRESSURE: 49601500 -205.695 -375.768 -427.507 -375.768 534.958 -152.921 -427.507 -152.921 444.505 GPRESSURE: 49601500 -123.803 -350.117 -656.315 -460.113 432.209 -150.474 -258.957 -15.3186 512.934 PRESSAVG: 49601500 1.16302 4.71621 9.67569 4.71621 -24.1086 29.2118 9.67569 29.2118 23.1866 GPRESSAVG: 49601500 1.07349 4.65676 10.0415 2.92928 -24.8084 29.777 6.98511 28.8493 22.4815 TIMING: 49601500 CPU: 60389.2, 0.00837038/step Wall: 60389.2, 0.00837038/step, 0.926555 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49601500 1888.3288 10440.8820 6824.1518 79.0619 -67753.6692 -498.3061 0.0000 0.0000 21761.0814 -27258.4693 307.5643 -49019.5507 -27085.6588 310.5875 257.9229 273.7800 310699.4865 0.0803 -0.4178 LDB: ============= START OF LOAD BALANCING ============== 60391.2 LDB: ============== END OF LOAD BALANCING =============== 60391.2 LDB: =============== DONE WITH MIGRATION ================ 60391.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60391.5 LDB: Largest compute 1150 load 0.040850 is 13.6% of average load 0.300594 LDB: Average compute 0.010271 is 3.4% of average load 0.300594 LDB: TIME 60391.5 LOAD: AVG 0.300594 MAX 0.326099 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 60391.5 LOAD: AVG 0.300594 MAX 0.326099 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 60391.5 LOAD: AVG 0.300594 MAX 0.317119 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 60391.5 LDB: =============== DONE WITH MIGRATION ================ 60391.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49602000 -411.224 187.971 -345.901 187.971 -74.2833 63.454 -345.901 63.454 -545.193 GPRESSURE: 49602000 -268.114 206.811 -372.669 61.6121 -76.4316 63.7672 -360.127 132.082 -617.822 PRESSAVG: 49602000 30.9108 -55.2205 -50.14 -55.2205 -69.006 -15.7944 -50.14 -15.7944 0.395944 GPRESSAVG: 49602000 28.4445 -53.8697 -50.4766 -53.8637 -67.8635 -15.2144 -50.2814 -13.098 1.03039 TIMING: 49602000 CPU: 60393.4, 0.00840333/step Wall: 60393.4, 0.00840332/step, 0.929034 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49602000 1842.2787 10426.2195 6800.2703 73.8215 -67833.5771 -661.7597 0.0000 0.0000 21929.7238 -27423.0231 309.9479 -49352.7468 -27244.6697 309.6136 -343.5666 -320.7891 310854.3833 -12.5664 -12.7962 PRESSURE: 49602500 -149.821 339.497 -21.6278 339.497 -142.294 -273.433 -21.6278 -273.433 89.6449 GPRESSURE: 49602500 -162.07 299.212 -66.3075 286.258 -38.1391 -175.752 -121.117 -146.701 33.9038 PRESSAVG: 49602500 -43.0799 -21.1 -9.13616 -21.1 56.5451 37.4377 -9.13616 37.4377 4.6545 GPRESSAVG: 49602500 -42.0669 -21.704 -9.46457 -20.5573 57.3908 37.0513 -7.78473 38.3106 3.64348 TIMING: 49602500 CPU: 60397.6, 0.00843286/step Wall: 60397.6, 0.00843286/step, 0.931128 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49602500 1840.2558 10302.3549 6892.9777 75.0865 -67783.4630 -633.4524 0.0000 0.0000 21832.5713 -27473.6690 308.5747 -49306.2404 -27294.1291 309.6994 -67.4899 -55.4350 311299.8765 6.0399 6.3225 PRESSURE: 49603000 -123.534 57.2071 -157.786 57.2071 -276.007 -235.8 -157.786 -235.8 12.2521 GPRESSURE: 49603000 -105.517 17.7349 -343.842 198.654 -219.36 -264.908 -108.293 -211.831 23.1649 PRESSAVG: 49603000 -6.14599 -19.3761 18.6072 -19.3761 -0.921096 -65.8246 18.6072 -65.8246 30.7609 GPRESSAVG: 49603000 -6.6217 -20.7451 16.7807 -19.5023 0.104204 -65.4859 19.9656 -70.4141 29.071 TIMING: 49603000 CPU: 60401.8, 0.00838204/step Wall: 60401.8, 0.00838204/step, 0.924353 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49603000 1898.3238 10357.4327 6803.6905 79.5804 -67900.5199 -458.7414 0.0000 0.0000 21800.9891 -27419.2448 308.1284 -49220.2339 -27248.7310 309.1978 -129.0964 -100.5707 310569.0523 7.8979 7.5178 LDB: ============= START OF LOAD BALANCING ============== 60404.6 LDB: ============== END OF LOAD BALANCING =============== 60404.6 LDB: =============== DONE WITH MIGRATION ================ 60404.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60405 LDB: Largest compute 1106 load 0.042179 is 14.1% of average load 0.299273 LDB: Average compute 0.010254 is 3.4% of average load 0.299273 LDB: TIME 60405 LOAD: AVG 0.299273 MAX 0.321595 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 60405 LOAD: AVG 0.299273 MAX 0.321595 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 60405 LOAD: AVG 0.299273 MAX 0.314782 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 60405 LDB: =============== DONE WITH MIGRATION ================ 60405 Info: useSync: 1 useProxySync: 0 PRESSURE: 49603500 -654.235 171.55 -134.992 171.55 -432.007 -153.73 -134.992 -153.73 -281.872 GPRESSURE: 49603500 -469.932 69.5903 -22.428 -73.675 -433.094 -192.239 35.7505 -26.2217 -418.072 PRESSAVG: 49603500 -14.0335 1.8901 -16.6594 1.8901 33.606 -26.0085 -16.6594 -26.0085 -10.5513 GPRESSAVG: 49603500 -13.7544 3.513 -14.6118 0.0382011 34.0619 -24.2585 -19.4066 -23.6885 -10.6576 TIMING: 49603500 CPU: 60406, 0.00837578/step Wall: 60406, 0.00837578/step, 0.922499 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49603500 1881.8812 10459.1072 6806.0767 92.2595 -67774.1508 -645.7064 0.0000 0.0000 21828.0433 -27352.4893 308.5108 -49180.5326 -27174.1518 308.8521 -456.0381 -440.3659 311979.6985 3.0070 3.2166 PRESSURE: 49604000 72.0774 -47.994 85.3238 -47.994 147.056 -68.1355 85.3238 -68.1355 555.132 GPRESSURE: 49604000 110.29 0.688324 54.431 3.52532 17.4026 -30.7378 96.5859 -22.3235 624.501 PRESSAVG: 49604000 -10.4322 11.6019 -50.4743 11.6019 18.0487 -34.4521 -50.4743 -34.4521 1.07741 GPRESSAVG: 49604000 -13.1617 11.8477 -52.1931 13.2697 18.3425 -34.9945 -47.7357 -35.9785 1.69758 TIMING: 49604000 CPU: 60410.2, 0.00841113/step Wall: 60410.2, 0.00841113/step, 0.925224 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49604000 1863.0622 10299.3379 6839.7016 83.9192 -67746.8445 -548.4944 0.0000 0.0000 21889.4447 -27319.8733 309.3786 -49209.3179 -27138.8921 310.4280 258.0883 250.7313 311874.0977 2.8980 2.2928 PRESSURE: 49604500 -409.492 534.345 -33.3326 534.345 -228.7 229.284 -33.3326 229.284 680.1 GPRESSURE: 49604500 -290.156 542.576 -212.238 517.779 -164.329 78.5206 -227.978 184.299 608.102 PRESSAVG: 49604500 -41.9841 -36.9009 -5.79021 -36.9009 48.6557 -11.3727 -5.79021 -11.3727 4.14293 GPRESSAVG: 49604500 -43.288 -38.2006 -7.42095 -38.4653 49.269 -12.0936 -5.9873 -10.83 4.93729 TIMING: 49604500 CPU: 60414.5, 0.00844169/step Wall: 60414.5, 0.00844169/step, 0.927413 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49604500 1856.9252 10429.3093 6886.7410 84.4959 -67863.1751 -455.2585 0.0000 0.0000 21974.2063 -27086.7558 310.5766 -49060.9621 -26912.9627 310.8071 13.9692 51.2059 310982.5231 3.6048 3.6394 LDB: ============= START OF LOAD BALANCING ============== 60418.1 LDB: ============== END OF LOAD BALANCING =============== 60418.1 LDB: =============== DONE WITH MIGRATION ================ 60418.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60418.4 LDB: Largest compute 1106 load 0.040992 is 13.7% of average load 0.298840 LDB: Average compute 0.010231 is 3.4% of average load 0.298840 LDB: TIME 60418.4 LOAD: AVG 0.29884 MAX 0.331254 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 60418.4 LOAD: AVG 0.29884 MAX 0.331254 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 60418.4 LOAD: AVG 0.29884 MAX 0.315053 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 60418.4 LDB: =============== DONE WITH MIGRATION ================ 60418.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49605000 -107.462 188.687 -287.727 188.687 141.861 -9.7904 -287.727 -9.7904 465.094 GPRESSURE: 49605000 -8.49838 77.7204 -262.996 103.338 185.22 -10.925 -363.814 -42.2769 501.78 PRESSAVG: 49605000 40.9833 -36.9333 44.637 -36.9333 -5.30433 72.5675 44.637 72.5675 -4.64057 GPRESSAVG: 49605000 39.4716 -37.0799 46.222 -37.3661 -6.46596 71.4303 43.5314 71.1807 -5.23279 TIMING: 49605000 CPU: 60418.7, 0.00844482/step Wall: 60418.7, 0.00844482/step, 0.926584 hours remaining, 3882.019531 MB of memory 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 1852.3502 10426.7143 6840.7085 87.4259 -67800.7497 -634.7049 0.0000 0.0000 21931.0801 -27297.1755 309.9670 -49228.2556 -27128.2227 311.0735 166.4979 226.1670 309282.9716 10.3461 9.2576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49605000 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: 49605500 307.197 -99.342 260.208 -99.342 210.381 25.2579 260.208 25.2579 -17.2449 GPRESSURE: 49605500 204.442 -104.676 235.853 -127.028 254.798 34.1495 214.408 100.984 133.865 PRESSAVG: 49605500 -102.309 20.7027 -15.7092 20.7027 53.6913 -17.0362 -15.7092 -17.0362 -7.25952 GPRESSAVG: 49605500 -99.8342 21.7501 -16.0706 19.2795 52.5563 -17.8038 -14.4815 -17.9313 -7.11496 TIMING: 49605500 CPU: 60422.9, 0.00841106/step Wall: 60422.9, 0.00841106/step, 0.921712 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49605500 1902.2688 10356.1153 6878.5210 89.3445 -67856.7893 -670.4537 0.0000 0.0000 21996.5301 -27304.4634 310.8921 -49300.9935 -27132.1260 310.7860 166.7776 197.7018 309730.3265 -18.6258 -18.1310 PRESSURE: 49606000 -17.9421 -466.232 212.19 -466.232 170.886 -187.089 212.19 -187.089 725.174 GPRESSURE: 49606000 64.8082 -463.737 202.025 -471.925 36.8995 -363.242 430.062 -87.3137 817.437 PRESSAVG: 49606000 12.7698 11.8489 29.9713 11.8489 40.5533 27.2636 29.9713 27.2636 15.4143 GPRESSAVG: 49606000 14.2348 7.21834 30.513 11.2073 39.3099 27.0159 30.9277 26.8288 15.062 TIMING: 49606000 CPU: 60427.1, 0.00837919/step Wall: 60427.1, 0.00837919/step, 0.917056 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49606000 1853.5758 10373.1695 6832.5610 99.9508 -67779.7641 -661.5570 0.0000 0.0000 22110.5733 -27171.4907 312.5039 -49282.0640 -26994.0843 311.2435 292.7060 306.3814 310351.5864 22.9125 22.8689 LDB: ============= START OF LOAD BALANCING ============== 60431.6 LDB: ============== END OF LOAD BALANCING =============== 60431.6 LDB: =============== DONE WITH MIGRATION ================ 60431.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60431.9 LDB: Largest compute 1114 load 0.041986 is 14.0% of average load 0.299191 LDB: Average compute 0.010230 is 3.4% of average load 0.299191 LDB: TIME 60431.9 LOAD: AVG 0.299191 MAX 0.326542 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 60431.9 LOAD: AVG 0.299191 MAX 0.326542 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 60431.9 LOAD: AVG 0.299191 MAX 0.315539 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 60431.9 LDB: =============== DONE WITH MIGRATION ================ 60431.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49606500 -301.644 348.426 39.6525 348.426 -290.708 -149.319 39.6525 -149.319 -406.2 GPRESSURE: 49606500 -369.106 321.913 72.2966 350.21 -287.416 -134.77 -97.2257 37.5974 -267.569 PRESSAVG: 49606500 13.6147 41.3616 15.038 41.3616 37.2319 -0.203969 15.038 -0.203969 -28.6324 GPRESSAVG: 49606500 10.8012 41.6259 15.2493 41.3692 38.7347 -0.824552 14.7677 -0.243072 -29.1108 TIMING: 49606500 CPU: 60431.3, 0.00840534/step Wall: 60431.3, 0.00840534/step, 0.918751 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49606500 1890.9977 10359.5433 6832.4665 77.3237 -67650.8415 -745.5943 0.0000 0.0000 21994.3509 -27241.7537 310.8613 -49236.1046 -27067.5299 310.3873 -332.8509 -308.0303 311114.3152 7.4048 6.8083 PRESSURE: 49607000 -496.503 -88.6091 -307.242 -88.6091 -495.912 241.848 -307.242 241.848 -236.615 GPRESSURE: 49607000 -497.434 -97.0207 -273.06 -4.23272 -267.956 294.56 -151.518 214.133 -360.339 PRESSAVG: 49607000 2.45897 -2.30918 -5.28437 -2.30918 30.4812 7.08756 -5.28437 7.08756 -49.395 GPRESSAVG: 49607000 1.35637 -3.01843 -5.56526 -1.39484 29.3924 8.31487 -6.10945 6.63958 -49.105 TIMING: 49607000 CPU: 60435.5, 0.00841831/step Wall: 60435.5, 0.00841831/step, 0.918999 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49607000 1904.2855 10410.3016 6847.6841 92.2670 -67819.7117 -645.3634 0.0000 0.0000 21938.3693 -27272.1675 310.0701 -49210.5369 -27099.4076 310.2875 -409.6767 -375.2427 310616.7322 -5.4850 -6.1188 PRESSURE: 49607500 -890.708 -189.076 45.5373 -189.076 -135.71 -241.568 45.5373 -241.568 71.6312 GPRESSURE: 49607500 -672.062 -114.976 -37.7174 -126.646 -200.479 -207.626 215.988 -69.0428 -26.5023 PRESSAVG: 49607500 38.2241 -63.1551 26.5645 -63.1551 54.6123 -57.042 26.5645 -57.042 26.4948 GPRESSAVG: 49607500 38.3214 -63.0142 26.2099 -68.1946 54.469 -57.7844 27.2721 -57.6524 25.1024 TIMING: 49607500 CPU: 60439.7, 0.00849051/step Wall: 60439.7, 0.00849051/step, 0.925701 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49607500 1861.0212 10487.2513 6835.5654 87.1690 -67806.7121 -648.2110 0.0000 0.0000 21894.1886 -27289.7276 309.4456 -49183.9162 -27118.7060 310.0672 -318.2624 -299.6811 310821.5719 39.7771 39.2976 LDB: ============= START OF LOAD BALANCING ============== 60445.1 LDB: ============== END OF LOAD BALANCING =============== 60445.1 LDB: =============== DONE WITH MIGRATION ================ 60445.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60445.4 LDB: Largest compute 1414 load 0.042393 is 14.2% of average load 0.299139 LDB: Average compute 0.010253 is 3.4% of average load 0.299139 LDB: TIME 60445.4 LOAD: AVG 0.299139 MAX 0.329968 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 60445.4 LOAD: AVG 0.299139 MAX 0.329968 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 60445.4 LOAD: AVG 0.299139 MAX 0.315246 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 60445.4 LDB: =============== DONE WITH MIGRATION ================ 60445.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49608000 377.615 158.443 -148.609 158.443 -247.134 -47.251 -148.609 -47.251 -129.175 GPRESSURE: 49608000 357.939 199.945 -223.725 106.382 -246.469 -112.117 -45.9288 -90.4045 -42.0989 PRESSAVG: 49608000 -53.9626 -0.637109 -37.287 -0.637109 31.117 43.7079 -37.287 43.7079 9.96405 GPRESSAVG: 49608000 -52.8919 -0.791899 -35.6826 -1.71658 30.9314 45.2527 -38.0836 43.7963 10.5168 TIMING: 49608000 CPU: 60444, 0.00845655/step Wall: 60444, 0.00845655/step, 0.920825 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49608000 1907.1992 10441.1309 6844.1734 83.9140 -67756.8266 -650.7297 0.0000 0.0000 21931.5106 -27199.6283 309.9731 -49131.1388 -27026.9297 309.6923 0.4353 23.1238 310978.7002 -4.2938 -3.8146 PRESSURE: 49608500 175.248 245.277 23.3312 245.277 -265.188 -48.6669 23.3312 -48.6669 -562.595 GPRESSURE: 49608500 214.291 83.5059 7.16095 268.019 -215.764 65.244 -94.6907 48.6054 -636.353 PRESSAVG: 49608500 -21.4579 -24.5022 18.2222 -24.5022 75.025 78.2898 18.2222 78.2898 1.83497 GPRESSAVG: 49608500 -23.1852 -25.8519 19.9121 -23.4239 75.4249 76.9923 15.4158 77.9877 2.2769 TIMING: 49608500 CPU: 60448.2, 0.00840462/step Wall: 60448.2, 0.00840462/step, 0.914002 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49608500 1891.5064 10380.3430 6864.6614 79.7697 -67491.8046 -806.4409 0.0000 0.0000 21974.7495 -27107.2156 310.5843 -49081.9651 -26930.2811 310.5391 -217.5117 -212.6085 311336.0651 18.4674 18.1722 PRESSURE: 49609000 -281.277 -190.075 -243.374 -190.075 241.389 31.1344 -243.374 31.1344 -385.642 GPRESSURE: 49609000 -82.9049 -233.978 -246.29 -277.698 150.959 33.0138 -231.305 -93.6205 -407.691 PRESSAVG: 49609000 -99.1327 43.6009 25.6976 43.6009 34.1871 47.259 25.6976 47.259 -38.7769 GPRESSAVG: 49609000 -97.9414 42.3998 25.9787 44.3372 36.4706 46.9974 25.7643 46.8049 -36.649 TIMING: 49609000 CPU: 60452.4, 0.00838927/step Wall: 60452.4, 0.00838927/step, 0.911168 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49609000 1882.8431 10396.3696 6822.5978 86.5030 -67798.8083 -529.7718 0.0000 0.0000 21940.7729 -27199.4937 310.1040 -49140.2666 -27036.0459 309.6532 -141.8433 -113.2124 311779.1523 -34.5742 -32.7066 PRESSURE: 49609500 -743.283 205.521 -236.693 205.521 -556.199 188.666 -236.693 188.666 -885.648 GPRESSURE: 49609500 -584.029 314.08 -276.422 73.3034 -598.062 39.7986 -373.521 120.1 -993.066 PRESSAVG: 49609500 -98.3137 -29.4327 45.5072 -29.4327 20.6205 83.9782 45.5072 83.9782 -19.4266 GPRESSAVG: 49609500 -97.7264 -29.0159 44.6883 -32.6286 21.8812 83.0904 44.891 84.9593 -19.5462 TIMING: 49609500 CPU: 60456.5, 0.00835916/step Wall: 60456.5, 0.00835916/step, 0.906737 hours remaining, 3882.019531 MB of memory in use. ENERGY: 49609500 1901.6321 10382.2598 6867.7133 90.5723 -67507.2721 -687.0974 0.0000 0.0000 21862.8501 -27089.3420 309.0027 -48952.1921 -26918.6569 310.0070 -728.3766 -725.0524 312362.7772 -32.3733 -31.7971 LDB: ============= START OF LOAD BALANCING ============== 60458.5 LDB: ============== END OF LOAD BALANCING =============== 60458.5 LDB: =============== DONE WITH MIGRATION ================ 60458.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60458.8 LDB: Largest compute 3191 load 0.040609 is 13.6% of average load 0.299608 LDB: Average compute 0.010232 is 3.4% of average load 0.299608 LDB: TIME 60458.8 LOAD: AVG 0.299608 MAX 0.322841 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3882.02 MB LDB: TIME 60458.8 LOAD: AVG 0.299608 MAX 0.322841 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: TIME 60458.9 LOAD: AVG 0.299608 MAX 0.315571 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3882.02 MB LDB: ============== END OF LOAD BALANCING =============== 60458.9 LDB: =============== DONE WITH MIGRATION ================ 60458.9 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 49610000 648.423 256.684 26.3873 256.684 149.435 -89.9908 26.3873 -89.9908 -27.3582 GPRESSURE: 49610000 709.87 252.866 78.621 313.794 -39.7722 -98.6228 -53.7166 -159.923 85.9952 PRESSAVG: 49610000 59.6101 -53.1614 6.91966 -53.1614 -37.9119 31.4371 6.91966 31.4371 35.4616 GPRESSAVG: 49610000 58.7887 -54.7343 7.48365 -51.4504 -35.9163 32.3863 5.60001 31.5345 37.2327 TIMING: 49610000 CPU: 60460.7, 0.00842119/step Wall: 60460.7, 0.00842119/step, 0.912296 hours remaining, 3888.019531 MB of memory 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 1858.2723 10296.0088 6861.9939 77.6715 -67681.3969 -498.5468 0.0000 0.0000 21805.0287 -27280.9685 308.1855 -49085.9972 -27109.8900 310.1682 256.8331 252.0309 310575.1993 19.0533 20.0350 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49610000 PRESSURE: 49610500 10.1507 427.965 233.766 427.965 -207.407 -338.338 233.766 -338.338 298.906 GPRESSURE: 49610500 63.6464 300.15 174.865 148.127 -202.61 -305.806 178.075 -341.237 285.09 PRESSAVG: 49610500 -3.9068 -13.2396 0.916723 -13.2396 94.3296 49.9064 0.916723 49.9064 -13.1261 GPRESSAVG: 49610500 -6.64925 -11.8524 0.246963 -16.193 94.9484 50.4963 0.236407 50.9323 -11.4727 TIMING: 49610500 CPU: 60464.9, 0.00840114/step Wall: 60464.9, 0.00840114/step, 0.908956 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49610500 1790.0789 10358.6079 6847.1405 87.2764 -67682.2737 -582.8340 0.0000 0.0000 21961.1298 -27220.8741 310.3918 -49182.0039 -27058.7060 309.2620 33.8834 48.7088 311274.2750 25.7656 25.6088 PRESSURE: 49611000 303.453 348.489 -260.636 348.489 -80.199 -288.92 -260.636 -288.92 34.5907 GPRESSURE: 49611000 219.184 151.261 -443.56 408.271 -46.7397 -100.3 -221.369 -263.037 110.655 PRESSAVG: 49611000 26.3245 -66.6897 20.5766 -66.6897 -9.45392 11.6886 20.5766 11.6886 16.3238 GPRESSAVG: 49611000 24.4787 -68.1343 19.1451 -65.063 -9.04263 12.9291 20.9653 11.7739 16.6559 TIMING: 49611000 CPU: 60469.1, 0.00836653/step Wall: 60469.1, 0.00836653/step, 0.90405 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49611000 1884.9431 10360.1437 6851.2739 85.3780 -67606.8194 -645.4218 0.0000 0.0000 21941.0805 -27129.4220 310.1084 -49070.5025 -26964.0490 309.9034 85.9481 94.3665 311082.5907 11.0648 10.6973 LDB: ============= START OF LOAD BALANCING ============== 60471.9 LDB: ============== END OF LOAD BALANCING =============== 60471.9 LDB: =============== DONE WITH MIGRATION ================ 60471.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60472.3 LDB: Largest compute 1106 load 0.045265 is 15.1% of average load 0.300095 LDB: Average compute 0.010276 is 3.4% of average load 0.300095 LDB: TIME 60472.3 LOAD: AVG 0.300095 MAX 0.322924 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.02 MB LDB: TIME 60472.3 LOAD: AVG 0.300095 MAX 0.322924 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: TIME 60472.3 LOAD: AVG 0.300095 MAX 0.316312 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: ============== END OF LOAD BALANCING =============== 60472.3 LDB: =============== DONE WITH MIGRATION ================ 60472.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49611500 577.124 -12.5676 56.9149 -12.5676 457.57 -142.11 56.9149 -142.11 11.8188 GPRESSURE: 49611500 381.853 91.969 9.89617 -81.0265 571.585 -168.323 91.8145 -111.009 118.459 PRESSAVG: 49611500 -43.5613 -45.3749 -23.5958 -45.3749 34.7012 -22.8686 -23.5958 -22.8686 -32.9025 GPRESSAVG: 49611500 -42.6507 -42.6946 -24.1561 -43.1665 34.4993 -24.3494 -24.4612 -23.4526 -32.0216 TIMING: 49611500 CPU: 60473.3, 0.00841804/step Wall: 60473.3, 0.00841804/step, 0.908447 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49611500 1811.2847 10383.4249 6776.0392 78.9104 -67893.1810 -487.3694 0.0000 0.0000 22287.0938 -27043.7974 314.9988 -49330.8912 -26859.8616 311.6577 348.8377 357.2990 310234.8706 -13.9209 -13.3910 PRESSURE: 49612000 -205.39 -282.202 253.903 -282.202 170.42 -199.886 253.903 -199.886 -150.829 GPRESSURE: 49612000 30.3289 -247.291 227.655 -212.505 118.771 -353.281 373.389 -232.997 -233.113 PRESSAVG: 49612000 -17.4633 -14.485 -54.824 -14.485 57.312 -7.95635 -54.824 -7.95635 -3.55384 GPRESSAVG: 49612000 -17.563 -16.0848 -55.3185 -15.1405 57.765 -8.7328 -54.8287 -12.8803 -5.00034 TIMING: 49612000 CPU: 60477.5, 0.00840972/step Wall: 60477.5, 0.00840972/step, 0.906381 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49612000 1889.6643 10535.1590 6830.8598 89.0497 -67811.9382 -703.5109 0.0000 0.0000 21937.6499 -27233.0664 310.0599 -49170.7164 -27067.6871 311.1356 -61.9329 -28.0043 310657.4753 12.0983 11.7339 PRESSURE: 49612500 507.323 -197.392 409.48 -197.392 538.904 -38.604 409.48 -38.604 379.209 GPRESSURE: 49612500 625.296 -194.079 422.112 32.1744 472.301 -22.438 547.775 26.6839 390.804 PRESSAVG: 49612500 -89.3358 -35.622 18.8756 -35.622 1.13241 -27.9412 18.8756 -27.9412 -5.15183 GPRESSAVG: 49612500 -90.3618 -35.4093 19.8129 -37.7814 1.61304 -28.3215 16.6215 -25.961 -6.06069 TIMING: 49612500 CPU: 60481.7, 0.00836298/step Wall: 60481.7, 0.00836298/step, 0.900182 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49612500 1809.0527 10391.9716 6844.2493 82.4379 -67807.9935 -590.3995 0.0000 0.0000 22127.6861 -27142.9955 312.7458 -49270.6815 -26972.8147 310.7061 475.1454 496.1335 309686.4290 -31.1184 -31.6032 LDB: ============= START OF LOAD BALANCING ============== 60485.4 LDB: ============== END OF LOAD BALANCING =============== 60485.4 LDB: =============== DONE WITH MIGRATION ================ 60485.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60485.7 LDB: Largest compute 2961 load 0.042957 is 14.3% of average load 0.300910 LDB: Average compute 0.010266 is 3.4% of average load 0.300910 LDB: TIME 60485.7 LOAD: AVG 0.30091 MAX 0.322815 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.02 MB LDB: TIME 60485.7 LOAD: AVG 0.30091 MAX 0.322815 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: TIME 60485.7 LOAD: AVG 0.30091 MAX 0.316951 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: ============== END OF LOAD BALANCING =============== 60485.7 LDB: =============== DONE WITH MIGRATION ================ 60485.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49613000 -192.226 96.0421 45.6279 96.0421 -317.753 13.7493 45.6279 13.7493 363.292 GPRESSURE: 49613000 -110.397 186.624 -43.3095 -94.5538 -313.206 7.72316 11.1367 -0.0243678 326.543 PRESSAVG: 49613000 -17.0649 -51.493 -17.7491 -51.493 -33.9959 -5.40093 -17.7491 -5.40093 15.124 GPRESSAVG: 49613000 -15.6508 -51.2314 -20.506 -50.9167 -34.1886 -5.07314 -19.2121 -7.58203 15.5799 TIMING: 49613000 CPU: 60485.9, 0.00844618/step Wall: 60485.9, 0.00844618/step, 0.907964 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49613000 1832.4182 10254.4034 6885.6478 93.0178 -67588.6185 -721.3038 0.0000 0.0000 22004.1767 -27240.2584 311.0002 -49244.4351 -27060.6997 309.7000 -48.8958 -32.3530 309763.5274 -11.9789 -11.4198 PRESSURE: 49613500 -13.3932 203.055 -56.5196 203.055 -413.767 -22.2362 -56.5196 -22.2362 -266.987 GPRESSURE: 49613500 -138.909 18.4242 -4.03403 120.825 -322.58 37.0291 -47.9572 39.4645 -192.808 PRESSAVG: 49613500 -13.1675 -57.0112 -23.5637 -57.0112 17.5428 -76.1354 -23.5637 -76.1354 -1.88656 GPRESSAVG: 49613500 -12.508 -57.5586 -23.3019 -55.7049 16.577 -75.2625 -22.922 -75.4597 -1.50197 TIMING: 49613500 CPU: 60490.2, 0.00846208/step Wall: 60490.2, 0.00846208/step, 0.908498 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49613500 1852.4014 10299.5979 6846.6756 69.9299 -67715.2830 -730.4175 0.0000 0.0000 21933.0003 -27444.0954 309.9942 -49377.0957 -27278.4022 309.4965 -231.3824 -218.0989 310013.3094 0.8296 0.8557 PRESSURE: 49614000 -882.505 -97.198 -64.5114 -97.198 -258.265 207.608 -64.5114 207.608 58.9055 GPRESSURE: 49614000 -664.671 -107.149 -149.122 146.939 -270.371 39.6425 -50.5105 298.302 -41.8668 PRESSAVG: 49614000 -10.9876 -42.6016 -28.2152 -42.6016 3.48938 1.5882 -28.2152 1.5882 0.704766 GPRESSAVG: 49614000 -12.6695 -40.9121 -27.4932 -43.2558 5.80627 1.70057 -27.8815 0.506024 0.583931 TIMING: 49614000 CPU: 60494.4, 0.00845167/step Wall: 60494.4, 0.00845167/step, 0.906207 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49614000 1890.2968 10365.8516 6825.7659 93.3486 -67604.9014 -898.5774 0.0000 0.0000 22061.1026 -27267.1132 311.8047 -49328.2158 -27093.2524 310.0157 -360.6216 -325.6363 310367.6770 -2.2645 -2.0931 LDB: ============= START OF LOAD BALANCING ============== 60498.9 LDB: ============== END OF LOAD BALANCING =============== 60498.9 LDB: =============== DONE WITH MIGRATION ================ 60498.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60499.2 LDB: Largest compute 388 load 0.042603 is 14.2% of average load 0.300085 LDB: Average compute 0.010272 is 3.4% of average load 0.300085 LDB: TIME 60499.2 LOAD: AVG 0.300085 MAX 0.327775 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.02 MB LDB: TIME 60499.2 LOAD: AVG 0.300085 MAX 0.327775 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: TIME 60499.2 LOAD: AVG 0.300085 MAX 0.316353 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: ============== END OF LOAD BALANCING =============== 60499.2 LDB: =============== DONE WITH MIGRATION ================ 60499.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49614500 225.759 -258.64 -302.25 -258.64 281.659 350.122 -302.25 350.122 373.557 GPRESSURE: 49614500 277.415 -236.62 -206.068 -342.722 342.813 292.339 -222.993 214.812 356.296 PRESSAVG: 49614500 32.0113 -28.7752 16.2228 -28.7752 16.2297 10.9377 16.2228 10.9377 9.88917 GPRESSAVG: 49614500 31.6396 -31.4553 16.4559 -27.1277 16.9833 12.3596 16.8043 12.3764 9.27981 TIMING: 49614500 CPU: 60498.6, 0.0084499/step Wall: 60498.6, 0.0084499/step, 0.904844 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49614500 1934.4146 10370.2274 6883.5815 85.1763 -67757.0380 -654.7532 0.0000 0.0000 21881.1075 -27257.2839 309.2607 -49138.3914 -27093.9873 311.0979 293.6584 325.5076 310386.6174 19.3768 19.3009 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 34.7474 -32.1749 435.075 -32.1749 -60.9573 -97.5699 435.075 -97.5699 -77.9387 GPRESSURE: 49615000 73.3519 -72.6598 349.624 0.337742 102.658 132.696 419.352 -27.6428 -257.019 PRESSAVG: 49615000 -46.5086 -15.6 24.5768 -15.6 -14.7462 59.0916 24.5768 59.0916 11.9488 GPRESSAVG: 49615000 -48.7583 -15.2128 23.5183 -15.0839 -11.5029 56.794 23.9174 57.8105 10.6791 TIMING: 49615000 CPU: 60502.8, 0.00840345/step Wall: 60502.8, 0.00840345/step, 0.898702 hours remaining, 3888.019531 MB of memory 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 1877.3298 10363.2619 6907.4952 84.6276 -67599.5806 -698.7041 0.0000 0.0000 22103.2484 -26962.3219 312.4004 -49065.5703 -26790.0604 309.7363 -34.7162 -27.0029 310684.4532 -16.4353 -16.5273 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49615000 PRESSURE: 49615500 18.306 -81.1019 26.9824 -81.1019 812.293 507.366 26.9824 507.366 348.099 GPRESSURE: 49615500 81.1893 -138.601 82.9904 24.6721 733.63 330.553 92.3277 432.828 367.389 PRESSAVG: 49615500 -99.8157 7.65562 6.26835 7.65562 65.03 75.9959 6.26835 75.9959 -39.873 GPRESSAVG: 49615500 -99.5794 9.65042 7.69517 9.39796 63.7468 75.1506 6.27055 76.4994 -41.0347 TIMING: 49615500 CPU: 60507, 0.00839123/step Wall: 60507, 0.00839123/step, 0.89623 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49615500 1810.1992 10211.2796 6824.3737 81.0555 -67690.5255 -605.4078 0.0000 0.0000 22161.4149 -27207.6104 313.2225 -49369.0252 -27029.1508 311.3022 392.8993 394.0694 311399.7802 -24.8863 -25.6224 LDB: ============= START OF LOAD BALANCING ============== 60512.4 LDB: ============== END OF LOAD BALANCING =============== 60512.4 LDB: =============== DONE WITH MIGRATION ================ 60512.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60512.7 LDB: Largest compute 140 load 0.042152 is 14.1% of average load 0.299563 LDB: Average compute 0.010250 is 3.4% of average load 0.299563 LDB: TIME 60512.7 LOAD: AVG 0.299563 MAX 0.326928 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.02 MB LDB: TIME 60512.7 LOAD: AVG 0.299563 MAX 0.326928 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: TIME 60512.7 LOAD: AVG 0.299563 MAX 0.31568 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: ============== END OF LOAD BALANCING =============== 60512.7 LDB: =============== DONE WITH MIGRATION ================ 60512.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49616000 475.584 97.1701 142.447 97.1701 256.187 -159.553 142.447 -159.553 408.724 GPRESSURE: 49616000 571.948 -25.8356 212.015 315.625 287.309 -39.9785 94.4711 -17.3123 359.604 PRESSAVG: 49616000 -35.9774 4.25449 30.0804 4.25449 -14.5052 -5.82231 30.0804 -5.82231 33.8165 GPRESSAVG: 49616000 -35.1968 5.44615 30.4793 3.60781 -15.0833 -5.31691 30.4783 -4.62494 34.9574 TIMING: 49616000 CPU: 60511.3, 0.00845887/step Wall: 60511.3, 0.00845887/step, 0.90228 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49616000 1867.0855 10302.3171 6832.0114 76.1133 -67952.8827 -434.5755 0.0000 0.0000 22153.7613 -27156.1696 313.1143 -49309.9309 -26988.2349 309.5548 380.1649 406.2869 310139.1855 -5.5554 -5.1076 PRESSURE: 49616500 386.893 273.739 192.809 273.739 -133.267 -236.093 192.809 -236.093 -286.584 GPRESSURE: 49616500 255.222 138.666 173.634 116.395 -30.7278 -83.3378 89.6273 -358.166 -239.442 PRESSAVG: 49616500 -13.1048 -8.07037 17.0695 -8.07037 -0.211452 6.61663 17.0695 6.61663 -3.19033 GPRESSAVG: 49616500 -13.7678 -8.88186 16.3499 -5.5635 -1.00324 7.45547 16.4729 4.98485 -3.65329 TIMING: 49616500 CPU: 60515.4, 0.00832915/step Wall: 60515.4, 0.00832915/step, 0.887285 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49616500 1876.0634 10274.8779 6856.1316 83.2180 -67740.0475 -556.6631 0.0000 0.0000 22118.9935 -27087.4263 312.6230 -49206.4197 -26915.1113 311.4289 -10.9862 -4.9825 311692.2641 -5.5022 -6.1414 PRESSURE: 49617000 -88.1491 -122.304 -155.478 -122.304 -671.058 154.241 -155.478 154.241 -428.088 GPRESSURE: 49617000 -146.748 -307.09 -1.98542 -259.962 -654.313 13.9925 -163.429 173.17 -375.396 PRESSAVG: 49617000 -36.5444 24.7449 -22.2861 24.7449 36.9252 42.131 -22.2861 42.131 22.6578 GPRESSAVG: 49617000 -36.6972 24.5058 -23.1555 22.6473 35.3297 39.5279 -22.2163 43.0967 23.7194 TIMING: 49617000 CPU: 60519.6, 0.00839114/step Wall: 60519.6, 0.00839114/step, 0.892724 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49617000 1864.9568 10334.6720 6819.1995 81.4879 -67606.6171 -687.4427 0.0000 0.0000 22091.0026 -27102.7410 312.2273 -49193.7435 -26931.2860 311.1705 -395.7652 -392.1524 310301.3627 7.6795 7.4506 PRESSURE: 49617500 -145.953 162.996 -36.5267 162.996 164.982 208.904 -36.5267 208.904 560.998 GPRESSURE: 49617500 -61.7414 193.825 12.4741 172.762 193.908 215.34 -177.702 182.741 512.109 PRESSAVG: 49617500 53.054 11.088 -65.0395 11.088 -38.6379 -10.9808 -65.0395 -10.9808 -1.73157 GPRESSAVG: 49617500 54.0226 9.08924 -66.8161 13.2893 -39.2763 -12.6947 -66.6104 -10.3099 -2.02102 TIMING: 49617500 CPU: 60523.8, 0.00843186/step Wall: 60523.8, 0.00843186/step, 0.895885 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49617500 1940.2999 10242.2225 6849.9065 75.4614 -67817.1267 -693.3273 0.0000 0.0000 22003.3968 -27399.1669 310.9891 -49402.5637 -27219.2932 310.6189 193.3423 214.7584 309053.7818 4.2282 4.2417 LDB: ============= START OF LOAD BALANCING ============== 60525.8 LDB: ============== END OF LOAD BALANCING =============== 60525.8 LDB: =============== DONE WITH MIGRATION ================ 60525.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60526.1 LDB: Largest compute 3236 load 0.041468 is 13.7% of average load 0.301703 LDB: Average compute 0.010302 is 3.4% of average load 0.301703 LDB: TIME 60526.1 LOAD: AVG 0.301703 MAX 0.32598 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.02 MB LDB: TIME 60526.1 LOAD: AVG 0.301703 MAX 0.32598 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: TIME 60526.1 LOAD: AVG 0.301703 MAX 0.318166 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: ============== END OF LOAD BALANCING =============== 60526.2 LDB: =============== DONE WITH MIGRATION ================ 60526.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49618000 191.397 101.213 61.3579 101.213 268.525 76.1972 61.3579 76.1972 -19.1997 GPRESSURE: 49618000 294.401 79.5776 -113.7 115.064 68.3611 89.0916 271.333 100.319 69.6597 PRESSAVG: 49618000 10.9546 0.324288 -19.9203 0.324288 15.9358 -154.584 -19.9203 -154.584 40.7071 GPRESSAVG: 49618000 10.3895 -0.683526 -19.4975 -2.9064 15.168 -156.267 -20.6502 -151.844 40.0608 TIMING: 49618000 CPU: 60528.1, 0.00845164/step Wall: 60528.1, 0.00845164/step, 0.896812 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49618000 1870.7007 10433.1219 6797.6989 67.8796 -67909.8424 -725.8263 0.0000 0.0000 21935.2513 -27531.0165 310.0260 -49466.2678 -27357.5141 310.9251 146.9075 144.1405 307834.8345 22.5325 21.8728 PRESSURE: 49618500 -287.333 -64.8209 195.636 -64.8209 37.0176 157.645 195.636 157.645 178.858 GPRESSURE: 49618500 -233.902 -38.5216 204.451 -104.452 -185.14 217.942 164.744 270.976 357.931 PRESSAVG: 49618500 -27.8723 28.5838 -49.6359 28.5838 59.5405 7.71959 -49.6359 7.71959 1.39546 GPRESSAVG: 49618500 -28.6058 27.6091 -49.3772 27.1448 58.5153 6.66197 -49.4233 8.75696 0.813927 TIMING: 49618500 CPU: 60532.3, 0.00843117/step Wall: 60532.3, 0.00843117/step, 0.89347 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49618500 1894.5036 10366.0026 6851.6061 77.7249 -67895.2015 -745.1739 0.0000 0.0000 21841.7485 -27608.7898 308.7045 -49450.5382 -27440.5738 310.8032 -23.8192 -20.3704 308139.0421 11.0212 10.2412 PRESSURE: 49619000 -149.466 84.2851 115.04 84.2851 -120.23 -415.242 115.04 -415.242 394.366 GPRESSURE: 49619000 -220.377 80.9901 55.6585 22.8436 58.4114 -326.128 235.21 -273.927 290.332 PRESSAVG: 49619000 -57.7583 0.216712 -25.96 0.216712 70.2893 -7.80156 -25.96 -7.80156 1.75365 GPRESSAVG: 49619000 -55.946 1.1853 -23.4627 -0.304941 71.1432 -8.29602 -26.6482 -7.73245 -0.0715502 TIMING: 49619000 CPU: 60536.5, 0.00841194/step Wall: 60536.5, 0.00841194/step, 0.890264 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49619000 1906.5207 10298.7511 6906.8022 84.4523 -68324.5760 -458.9920 0.0000 0.0000 22038.4799 -27548.5618 311.4850 -49587.0417 -27380.5540 309.8965 41.5566 42.7889 309689.3742 4.7615 5.0419 LDB: ============= START OF LOAD BALANCING ============== 60539.3 LDB: ============== END OF LOAD BALANCING =============== 60539.3 LDB: =============== DONE WITH MIGRATION ================ 60539.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60539.6 LDB: Largest compute 3236 load 0.043283 is 14.4% of average load 0.300632 LDB: Average compute 0.010304 is 3.4% of average load 0.300632 LDB: TIME 60539.6 LOAD: AVG 0.300632 MAX 0.322264 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.02 MB LDB: TIME 60539.6 LOAD: AVG 0.300632 MAX 0.322264 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: TIME 60539.6 LOAD: AVG 0.300632 MAX 0.317151 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: ============== END OF LOAD BALANCING =============== 60539.6 LDB: =============== DONE WITH MIGRATION ================ 60539.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49619500 -43.4711 -95.8054 192.614 -95.8054 -13.5041 -488.496 192.614 -488.496 438.526 GPRESSURE: 49619500 -132.691 -137.608 149.01 -49.7858 180.811 -500.941 114.219 -510.667 409.989 PRESSAVG: 49619500 -37.3805 30.9406 24.6128 30.9406 66.8031 -24.4895 24.6128 -24.4895 9.98339 GPRESSAVG: 49619500 -36.6349 29.7561 23.7222 31.536 66.4151 -21.8216 24.5419 -24.7903 9.98574 TIMING: 49619500 CPU: 60540.7, 0.00842293/step Wall: 60540.7, 0.00842293/step, 0.890257 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49619500 1910.8434 10406.0407 6826.9802 86.7452 -67989.9619 -599.7738 0.0000 0.0000 21894.4819 -27464.6443 309.4498 -49359.1262 -27290.2230 309.6322 127.1837 152.7032 309647.8120 13.1353 13.2553 WRITING COORDINATES TO DCD FILE AT STEP 49620000 WRITING COORDINATES TO RESTART FILE AT STEP 49620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49620000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49620000 17.9052 144.072 59.0307 144.072 242.482 293.672 59.0307 293.672 142.33 GPRESSURE: 49620000 166.831 -86.3295 -22.6465 174.844 133.412 404.634 -61.0387 82.4281 170.585 PRESSAVG: 49620000 -23.4024 42.0887 -3.23383 42.0887 40.4005 -54.8798 -3.23383 -54.8798 14.2946 GPRESSAVG: 49620000 -22.8207 41.5082 -4.12178 43.028 39.8464 -54.1151 -3.98086 -55.5396 13.5029 TIMING: 49620000 CPU: 60544.9, 0.00838201/step Wall: 60544.9, 0.00838201/step, 0.884768 hours remaining, 3888.019531 MB of memory 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 1861.0016 10366.6507 6805.0073 78.5169 -67884.8297 -583.2468 0.0000 0.0000 21886.2215 -27470.6786 309.3330 -49356.9001 -27298.7985 310.7281 134.2393 156.9425 309369.4429 10.4309 10.1762 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49620000 PRESSURE: 49620500 -43.0729 158.931 -45.5056 158.931 9.58565 -118.238 -45.5056 -118.238 -118.571 GPRESSURE: 49620500 24.9166 147.229 39.1026 219.574 55.1554 -258.885 -48.9026 -158.716 -144.819 PRESSAVG: 49620500 -15.6439 57.961 -6.68579 57.961 15.2026 23.2086 -6.68579 23.2086 -10.9189 GPRESSAVG: 49620500 -16.1001 59.3833 -7.29289 57.4569 13.0382 21.2715 -5.14436 23.0971 -11.2164 TIMING: 49620500 CPU: 60549.1, 0.00834822/step Wall: 60549.1, 0.00834822/step, 0.880042 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49620500 1853.7568 10479.3322 6816.8379 88.7586 -68006.0401 -504.9456 0.0000 0.0000 22001.8606 -27270.4396 310.9674 -49272.3002 -27095.1048 309.5969 -50.6862 -21.5822 310930.9357 -3.7867 -4.7594 LDB: ============= START OF LOAD BALANCING ============== 60552.7 LDB: ============== END OF LOAD BALANCING =============== 60552.7 LDB: =============== DONE WITH MIGRATION ================ 60552.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60553 LDB: Largest compute 3089 load 0.040303 is 13.5% of average load 0.298960 LDB: Average compute 0.010262 is 3.4% of average load 0.298960 LDB: TIME 60553 LOAD: AVG 0.29896 MAX 0.32536 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.02 MB LDB: TIME 60553 LOAD: AVG 0.29896 MAX 0.32536 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: TIME 60553 LOAD: AVG 0.29896 MAX 0.315365 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: ============== END OF LOAD BALANCING =============== 60553 LDB: =============== DONE WITH MIGRATION ================ 60553 Info: useSync: 1 useProxySync: 0 PRESSURE: 49621000 -235.815 43.2131 285.288 43.2131 423.39 213.466 285.288 213.466 -141.559 GPRESSURE: 49621000 -256.053 42.7503 168.448 -27.8593 417.788 176.268 375.048 230.459 -116.852 PRESSAVG: 49621000 -4.17671 60.9201 -2.54261 60.9201 -2.34538 63.9595 -2.54261 63.9595 -17.865 GPRESSAVG: 49621000 -4.36767 62.6558 -3.69322 59.7398 -2.80424 62.207 -0.420971 63.4447 -17.4636 TIMING: 49621000 CPU: 60553.2, 0.00836778/step Wall: 60553.2, 0.00836778/step, 0.880941 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49621000 1790.7700 10469.3676 6850.8535 72.3841 -68132.3446 -453.9701 0.0000 0.0000 21952.5351 -27450.4043 310.2703 -49402.9394 -27285.9997 310.6237 15.3384 14.9609 309680.8632 -8.1290 -8.2118 PRESSURE: 49621500 217.89 -108.702 -157.84 -108.702 551.722 148.396 -157.84 148.396 583.549 GPRESSURE: 49621500 340.945 -185.604 -34.0869 28.0413 408.78 200.896 -200.398 358.331 653.416 PRESSAVG: 49621500 -72.7655 111.706 2.06358 111.706 76.3606 -16.2193 2.06358 -16.2193 -2.39425 GPRESSAVG: 49621500 -72.7346 109.659 4.50573 111.927 75.0571 -16.12 1.3545 -18.2782 -3.66549 TIMING: 49621500 CPU: 60557.4, 0.00842545/step Wall: 60557.4, 0.00842546/step, 0.885843 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49621500 1800.8104 10284.8307 6773.4577 83.9268 -67560.0432 -800.0823 0.0000 0.0000 21888.2046 -27528.8953 309.3611 -49417.0999 -27343.8671 309.8389 451.0536 467.7138 310735.1737 0.4003 -0.4477 PRESSURE: 49622000 572.98 -47.3148 -269.945 -47.3148 263.382 -247.895 -269.945 -247.895 915.03 GPRESSURE: 49622000 568.28 -72.2589 -295.248 72.5981 285.339 -222.905 -248.488 -355.68 887.235 PRESSAVG: 49622000 22.3005 110.963 -35.9583 110.963 31.0185 -29.9884 -35.9583 -29.9884 3.7163 GPRESSAVG: 49622000 23.0457 112.525 -38.3584 113.493 31.8942 -32.0408 -36.0852 -29.8915 3.1016 TIMING: 49622000 CPU: 60561.7, 0.00842502/step Wall: 60561.7, 0.00842502/step, 0.884627 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49622000 1791.4861 10332.0542 6815.3887 89.2708 -67744.9836 -674.3838 0.0000 0.0000 21828.4881 -27562.6796 308.5170 -49391.1676 -27388.6602 309.4679 583.7973 580.2845 309431.3882 19.0118 19.3472 LDB: ============= START OF LOAD BALANCING ============== 60566.2 LDB: ============== END OF LOAD BALANCING =============== 60566.2 LDB: =============== DONE WITH MIGRATION ================ 60566.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60566.5 LDB: Largest compute 1106 load 0.044989 is 15.0% of average load 0.300500 LDB: Average compute 0.010304 is 3.4% of average load 0.300500 LDB: TIME 60566.5 LOAD: AVG 0.3005 MAX 0.327348 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.02 MB LDB: TIME 60566.5 LOAD: AVG 0.3005 MAX 0.327348 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: TIME 60566.5 LOAD: AVG 0.3005 MAX 0.316854 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: ============== END OF LOAD BALANCING =============== 60566.5 LDB: =============== DONE WITH MIGRATION ================ 60566.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49622500 -111.651 -249.021 -85.1629 -249.021 -154.904 -81.6316 -85.1629 -81.6316 -632.749 GPRESSURE: 49622500 -132.337 -333.235 -239.759 -155.961 -178.165 -171.544 -49.2353 131.898 -593.092 PRESSAVG: 49622500 1.06704 41.3538 1.82403 41.3538 25.7833 21.9785 1.82403 21.9785 -17.0092 GPRESSAVG: 49622500 3.28688 42.6644 1.8215 39.9831 23.83 20.3774 0.886561 21.8718 -17.6782 TIMING: 49622500 CPU: 60565.9, 0.00842835/step Wall: 60565.9, 0.00842835/step, 0.883807 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49622500 1870.7572 10340.1664 6802.5805 67.5700 -67849.0795 -752.7271 0.0000 0.0000 21825.4537 -27695.2788 308.4742 -49520.7325 -27522.5678 309.8689 -299.7679 -301.1978 309392.9103 3.2804 3.1462 PRESSURE: 49623000 136.481 -272.825 68.1819 -272.825 327.078 425.179 68.1819 425.179 187.772 GPRESSURE: 49623000 346.886 -180.44 165.381 -232.146 305.348 368.56 -59.9142 427.678 28.0675 PRESSAVG: 49623000 -62.4941 53.1509 -65.4538 53.1509 29.4733 33.4163 -65.4538 33.4163 29.3129 GPRESSAVG: 49623000 -64.315 53.3959 -63.6607 53.3603 30.8758 33.2817 -63.4975 33.3393 30.5307 TIMING: 49623000 CPU: 60570.1, 0.00845821/step Wall: 60570.1, 0.00845821/step, 0.885762 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49623000 1865.1422 10407.4288 6792.1257 84.2300 -68014.1409 -503.1538 0.0000 0.0000 21807.4155 -27560.9524 308.2192 -49368.3679 -27393.8161 307.9807 217.1100 226.7671 309373.7902 -1.2360 -0.9695 PRESSURE: 49623500 99.0208 -131.545 -235.226 -131.545 111.852 -115.338 -235.226 -115.338 36.9007 GPRESSURE: 49623500 158.151 -315.415 -194.948 -155.564 244.154 -156.691 -76.7135 -88.3552 -53.837 PRESSAVG: 49623500 27.5224 49.1682 26.4346 49.1682 -62.0388 22.5052 26.4346 22.5052 16.7616 GPRESSAVG: 49623500 26.4678 48.7025 27.0532 48.6738 -61.1762 21.995 25.5224 20.5772 18.6536 TIMING: 49623500 CPU: 60574.3, 0.00841351/step Wall: 60574.3, 0.0084135/step, 0.879912 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49623500 1855.4634 10326.3824 6806.0648 77.1644 -68004.1171 -547.8952 0.0000 0.0000 22022.9518 -27463.9854 311.2655 -49486.9372 -27297.2032 308.1078 82.5913 116.1562 310520.9279 -5.9182 -5.3516 LDB: ============= START OF LOAD BALANCING ============== 60579.6 LDB: ============== END OF LOAD BALANCING =============== 60579.6 LDB: =============== DONE WITH MIGRATION ================ 60579.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60580 LDB: Largest compute 1106 load 0.041615 is 13.9% of average load 0.299590 LDB: Average compute 0.010249 is 3.4% of average load 0.299590 LDB: TIME 60580 LOAD: AVG 0.29959 MAX 0.321839 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.02 MB LDB: TIME 60580 LOAD: AVG 0.29959 MAX 0.321839 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: TIME 60580 LOAD: AVG 0.29959 MAX 0.315271 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: ============== END OF LOAD BALANCING =============== 60580 LDB: =============== DONE WITH MIGRATION ================ 60580 Info: useSync: 1 useProxySync: 0 PRESSURE: 49624000 13.5592 570.069 446.681 570.069 -73.9464 93.7514 446.681 93.7514 291.275 GPRESSURE: 49624000 177.691 538.845 372.001 542.039 -110.995 174.623 448.718 154.598 234.799 PRESSAVG: 49624000 39.9991 10.0846 101.009 10.0846 -4.19821 70.1972 101.009 70.1972 19.805 GPRESSAVG: 49624000 41.5131 11.836 101.272 9.72257 -5.07615 69.2583 101.072 71.5348 19.9923 TIMING: 49624000 CPU: 60578.5, 0.00844068/step Wall: 60578.5, 0.00844068/step, 0.881583 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49624000 1866.5100 10444.2522 6831.5250 78.3847 -67868.0991 -545.3569 0.0000 0.0000 21933.1516 -27259.6326 309.9963 -49192.7842 -27088.0248 309.5892 76.9625 100.4982 309824.8887 18.5353 18.8097 PRESSURE: 49624500 -269.029 219.113 255.551 219.113 -627.857 46.6639 255.551 46.6639 -276.974 GPRESSURE: 49624500 -126.748 355.706 107.461 76.2571 -631.043 -135.525 339.279 86.2314 -313.299 PRESSAVG: 49624500 -43.7321 19.5397 -19.9802 19.5397 42.267 -21.7076 -19.9802 -21.7076 9.42647 GPRESSAVG: 49624500 -44.1233 16.6854 -19.7741 19.6842 40.8539 -22.3326 -20.7113 -21.5625 8.75791 TIMING: 49624500 CPU: 60582.7, 0.00843244/step Wall: 60582.7, 0.00843243/step, 0.87955 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49624500 1914.7375 10292.6565 6875.4440 73.6352 -68231.3375 -497.0232 0.0000 0.0000 22004.7199 -27567.1676 311.0078 -49571.8875 -27390.0379 309.4873 -391.2865 -357.0297 309821.1139 2.6538 1.8295 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 -128.586 27.5226 175.833 27.5226 253.182 303.387 175.833 303.387 -551.424 GPRESSURE: 49625000 -89.6209 -145.264 99.219 7.92256 177.934 446.426 128.69 140.822 -494.218 PRESSAVG: 49625000 -134.429 59.7772 3.24714 59.7772 89.0252 -12.6988 3.24714 -12.6988 27.177 GPRESSAVG: 49625000 -135.896 59.0876 4.08616 60.7923 88.9742 -13.296 2.9943 -14.9762 28.7463 TIMING: 49625000 CPU: 60586.9, 0.00839978/step Wall: 60586.9, 0.00839978/step, 0.874977 hours remaining, 3888.019531 MB of memory 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 1889.1475 10153.8089 6852.0751 76.2382 -68163.9988 -425.3632 0.0000 0.0000 21831.7784 -27786.3138 308.5635 -49618.0922 -27612.9607 309.1549 -142.2761 -135.3016 309083.3609 -6.0755 -6.0587 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49625000 PRESSURE: 49625500 -187.292 9.97438 92.5839 9.97438 -307.621 304.857 92.5839 304.857 66.7752 GPRESSURE: 49625500 -327.179 -213.941 149.872 -144.387 -97.3648 267.218 110.626 218.88 41.2406 PRESSAVG: 49625500 -20.3844 24.6427 25.3168 24.6427 4.12803 25.5691 25.3168 25.5691 11.3323 GPRESSAVG: 49625500 -21.0913 25.7965 25.7427 25.7003 7.58304 24.4956 25.2069 26.7305 11.2538 TIMING: 49625500 CPU: 60591.2, 0.00844273/step Wall: 60591.2, 0.00844273/step, 0.878278 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49625500 1874.2887 10308.5742 6877.0405 88.2721 -68094.6356 -616.0024 0.0000 0.0000 21927.5090 -27634.9534 309.9166 -49562.4625 -27468.0925 309.0442 -142.7123 -127.7678 310417.5589 -1.6414 -0.7515 LDB: ============= START OF LOAD BALANCING ============== 60593.1 LDB: ============== END OF LOAD BALANCING =============== 60593.1 LDB: =============== DONE WITH MIGRATION ================ 60593.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60593.5 LDB: Largest compute 1194 load 0.041077 is 13.8% of average load 0.298640 LDB: Average compute 0.010245 is 3.4% of average load 0.298640 LDB: TIME 60593.5 LOAD: AVG 0.29864 MAX 0.324364 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.02 MB LDB: TIME 60593.5 LOAD: AVG 0.29864 MAX 0.324364 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: TIME 60593.5 LOAD: AVG 0.29864 MAX 0.315046 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: ============== END OF LOAD BALANCING =============== 60593.5 LDB: =============== DONE WITH MIGRATION ================ 60593.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49626000 -580.651 201.545 293.697 201.545 437.234 -360.086 293.697 -360.086 -302.881 GPRESSURE: 49626000 -450.857 84.9 311.005 205.683 302.277 -303.025 175.647 -71.3725 -244.525 PRESSAVG: 49626000 9.62204 -33.9538 31.9938 -33.9538 -10.3459 -66.5871 31.9938 -66.5871 3.09542 GPRESSAVG: 49626000 10.2486 -35.047 33.1002 -34.2381 -10.7619 -67.2576 28.9637 -66.2933 2.91859 TIMING: 49626000 CPU: 60595.4, 0.0083843/step Wall: 60595.4, 0.0083843/step, 0.871036 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49626000 1875.6479 10354.1151 6838.1466 75.1579 -67843.7080 -698.7851 0.0000 0.0000 22037.7510 -27361.6747 311.4747 -49399.4257 -27192.7449 309.8336 -148.7661 -131.0349 309575.6580 0.7905 0.8018 PRESSURE: 49626500 184.31 48.473 -41.8241 48.473 375.118 201.405 -41.8241 201.405 -9.2344 GPRESSURE: 49626500 276.663 188.824 -31.782 0.97699 315.632 332.631 10.5717 180.309 23.9788 PRESSAVG: 49626500 -31.6009 -11.2714 37.0506 -11.2714 33.955 -5.42038 37.0506 -5.42038 35.229 GPRESSAVG: 49626500 -30.7011 -10.7304 36.6582 -12.4556 34.2138 -5.03316 38.9313 -4.46834 33.9042 TIMING: 49626500 CPU: 60599.6, 0.00839359/step Wall: 60599.6, 0.00839359/step, 0.870835 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49626500 1897.4972 10373.7911 6899.8650 89.7363 -68011.2508 -398.5682 0.0000 0.0000 21814.4101 -27334.5193 308.3181 -49148.9294 -27170.5813 309.6154 183.3977 205.4246 311080.2937 12.5277 12.4723 PRESSURE: 49627000 -505.457 -84.3885 337.573 -84.3885 -996.127 137.627 337.573 137.627 -360.931 GPRESSURE: 49627000 -452.861 -100.067 399.203 -85.2853 -758.3 2.79233 236.799 225.065 -582.119 PRESSAVG: 49627000 -32.3564 17.4685 -52.7106 17.4685 60.1806 -31.7561 -52.7106 -31.7561 4.30962 GPRESSAVG: 49627000 -33.1859 18.9328 -51.2321 17.8906 58.5244 -31.6176 -52.7181 -30.9177 6.49848 TIMING: 49627000 CPU: 60603.8, 0.00839376/step Wall: 60603.8, 0.00839376/step, 0.869686 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49627000 1951.2361 10282.7140 6912.8832 85.7993 -67646.6913 -728.4584 0.0000 0.0000 21928.4254 -27214.0917 309.9295 -49142.5171 -27041.7911 311.1763 -620.8383 -597.7600 311046.1366 10.7113 10.6123 LDB: ============= START OF LOAD BALANCING ============== 60606.6 LDB: ============== END OF LOAD BALANCING =============== 60606.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 60606.6 LDB: ============= START OF LOAD BALANCING ============== 60606.9 LDB: Largest compute 130 load 0.043489 is 14.6% of average load 0.298798 LDB: Average compute 0.010234 is 3.4% of average load 0.298798 LDB: TIME 60606.9 LOAD: AVG 0.298798 MAX 0.322506 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.02 MB LDB: TIME 60606.9 LOAD: AVG 0.298798 MAX 0.322506 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: TIME 60606.9 LOAD: AVG 0.298798 MAX 0.31512 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: ============== END OF LOAD BALANCING =============== 60606.9 LDB: =============== DONE WITH MIGRATION ================ 60606.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49627500 -462.514 -11.1091 -287.993 -11.1091 332.734 -181.968 -287.993 -181.968 161.346 GPRESSURE: 49627500 -403.165 130.534 -340.022 -133.748 441.978 -65.0347 -606.763 -196.637 76.496 PRESSAVG: 49627500 -32.935 0.535353 7.74172 0.535353 12.9779 29.0239 7.74172 29.0239 8.62151 GPRESSAVG: 49627500 -31.2543 0.205121 6.5391 0.167237 11.5516 29.7481 7.19836 25.7033 9.33292 TIMING: 49627500 CPU: 60607.9, 0.00836143/step Wall: 60607.9, 0.00836143/step, 0.865176 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49627500 1858.8176 10471.0141 6884.5761 85.9770 -67878.9490 -552.6572 0.0000 0.0000 21810.7452 -27320.4763 308.2663 -49131.2214 -27149.4342 310.4685 10.5220 38.4365 311635.4157 -3.7785 -3.4566 PRESSURE: 49628000 -5.96325 105.184 46.1954 105.184 -634.145 -179.804 46.1954 -179.804 444.317 GPRESSURE: 49628000 26.4884 62.5559 -199.012 131.52 -432.226 26.1528 83.3081 -142.189 334.454 PRESSAVG: 49628000 -45.4157 21.2846 -18.7966 21.2846 -16.7087 -22.0183 -18.7966 -22.0183 -17.4144 GPRESSAVG: 49628000 -46.4645 21.7973 -18.565 22.3504 -16.6281 -24.2989 -19.2461 -21.3173 -17.1429 TIMING: 49628000 CPU: 60612.1, 0.00836084/step Wall: 60612.1, 0.00836083/step, 0.863953 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49628000 1899.3628 10430.3798 6856.8969 84.8409 -68050.2176 -299.6699 0.0000 0.0000 21907.0779 -27171.3293 309.6278 -49078.4072 -26997.2689 310.0066 -65.2638 -23.7611 312421.3797 -26.5129 -26.7452 PRESSURE: 49628500 -521.88 240.834 323.268 240.834 6.2875 95.534 323.268 95.534 138.804 GPRESSURE: 49628500 -377.562 134.614 164.744 218.435 -55.6333 71.8736 290.232 -108.162 117.636 PRESSAVG: 49628500 3.2573 -26.736 -17.3799 -26.736 12.6447 -57.3775 -17.3799 -57.3775 4.93555 GPRESSAVG: 49628500 4.16891 -25.5135 -17.0787 -25.8418 12.1427 -56.8152 -18.6716 -58.13 3.89792 TIMING: 49628500 CPU: 60616.3, 0.00843053/step Wall: 60616.3, 0.00843053/step, 0.869984 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49628500 1876.3013 10312.5590 6835.9625 74.7682 -67609.3349 -723.6010 0.0000 0.0000 21998.1693 -27235.1756 310.9153 -49233.3449 -27063.8614 310.4314 -125.5961 -105.1865 310472.3853 6.9459 6.7365 LDB: ============= START OF LOAD BALANCING ============== 60620 LDB: ============== END OF LOAD BALANCING =============== 60620 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 60620 LDB: ============= START OF LOAD BALANCING ============== 60620.3 LDB: Largest compute 3236 load 0.040028 is 13.3% of average load 0.300435 LDB: Average compute 0.010253 is 3.4% of average load 0.300435 LDB: TIME 60620.3 LOAD: AVG 0.300435 MAX 0.325805 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.02 MB LDB: TIME 60620.3 LOAD: AVG 0.300435 MAX 0.325805 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: TIME 60620.3 LOAD: AVG 0.300435 MAX 0.316448 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: ============== END OF LOAD BALANCING =============== 60620.3 LDB: =============== DONE WITH MIGRATION ================ 60620.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49629000 374.778 135.939 -157.572 135.939 609.247 -425.679 -157.572 -425.679 117.705 GPRESSURE: 49629000 374.788 282.558 -51.1404 116.841 476.731 -358.654 -35.8803 -384.988 243.277 PRESSAVG: 49629000 -63.8704 56.6753 30.5721 56.6753 122.802 -43.4263 30.5721 -43.4263 -3.40529 GPRESSAVG: 49629000 -63.0921 57.4988 30.8079 55.9273 122.002 -43.7433 28.4154 -42.7753 -3.43446 TIMING: 49629000 CPU: 60620.5, 0.00842816/step Wall: 60620.5, 0.00842816/step, 0.868569 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49629000 1843.0904 10479.5952 6890.2476 79.9763 -68047.6962 -487.7036 0.0000 0.0000 21931.7456 -27310.7447 309.9764 -49242.4903 -27136.0413 310.7637 367.2434 364.9317 308642.8968 18.5086 18.4917 PRESSURE: 49629500 -208.539 161.405 -83.6683 161.405 -703.958 140.863 -83.6683 140.863 -254.169 GPRESSURE: 49629500 -228.369 211.834 -171.42 98.4422 -672.356 -35.7596 -284.115 191.53 -197.163 PRESSAVG: 49629500 -69.6109 54.2332 -33.4126 54.2332 108.107 -28.693 -33.4126 -28.693 9.55043 GPRESSAVG: 49629500 -69.6947 55.0843 -33.5598 51.3407 108.969 -29.718 -33.0106 -27.9934 8.33883 TIMING: 49629500 CPU: 60624.8, 0.008413/step Wall: 60624.8, 0.008413/step, 0.865838 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49629500 1855.4130 10401.5127 6910.5973 86.2066 -68015.0736 -596.0953 0.0000 0.0000 21865.4526 -27491.9866 309.0395 -49357.4392 -27320.3888 309.4797 -388.8886 -365.9628 309522.1187 16.0157 15.8711 PRESSURE: 49630000 -230.825 3.89126 -306.138 3.89126 -243.604 -54.1791 -306.138 -54.1791 -206.234 GPRESSURE: 49630000 -163.606 138.548 -310.247 65.7945 -212.53 -213.879 -266.074 85.735 -167.62 PRESSAVG: 49630000 -48.6725 54.4176 20.4681 54.4176 50.0085 -31.4986 20.4681 -31.4986 -3.8115 GPRESSAVG: 49630000 -47.5468 51.9429 18.6081 55.868 49.9381 -32.4365 21.4634 -30.3308 -4.04214 TIMING: 49630000 CPU: 60629, 0.00843031/step Wall: 60629, 0.00843031/step, 0.866449 hours remaining, 3888.019531 MB of memory 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 1904.7419 10229.2204 6907.0541 79.3764 -67915.5401 -412.0208 0.0000 0.0000 21774.5211 -27432.6470 307.7543 -49207.1681 -27264.6631 309.1857 -226.8877 -181.2522 312248.8665 -0.8251 -0.5503 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49630000 WRITING COORDINATES TO DCD FILE AT STEP 49630000 WRITING COORDINATES TO RESTART FILE AT STEP 49630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49630000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 60633.5 LDB: ============== END OF LOAD BALANCING =============== 60633.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 60633.5 LDB: ============= START OF LOAD BALANCING ============== 60633.8 LDB: Largest compute 1150 load 0.039746 is 13.3% of average load 0.299968 LDB: Average compute 0.010273 is 3.4% of average load 0.299968 LDB: TIME 60633.8 LOAD: AVG 0.299968 MAX 0.324326 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.02 MB LDB: TIME 60633.8 LOAD: AVG 0.299968 MAX 0.324326 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: TIME 60633.8 LOAD: AVG 0.299968 MAX 0.316001 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: ============== END OF LOAD BALANCING =============== 60633.8 LDB: =============== DONE WITH MIGRATION ================ 60633.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49630500 -652.151 384.085 159.225 384.085 -1001.96 295.516 159.225 295.516 -1073.91 GPRESSURE: 49630500 -647.428 82.3893 95.7296 332.131 -942.105 421.217 161.843 140.804 -1096.31 PRESSAVG: 49630500 -2.75579 73.9305 28.3382 73.9305 18.4148 8.58116 28.3382 8.58116 -16.3937 GPRESSAVG: 49630500 -3.0315 73.3489 30.4315 74.1688 18.4284 9.93646 31.4073 9.51705 -18.0934 TIMING: 49630500 CPU: 60633.2, 0.00846328/step Wall: 60633.2, 0.00846328/step, 0.868661 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49630500 1947.4998 10504.5322 6865.3357 88.5739 -67791.3108 -718.6618 0.0000 0.0000 21907.3073 -27196.7237 309.6310 -49104.0310 -27024.6768 309.6640 -909.3411 -895.2814 310681.4535 -0.2449 -0.8988 PRESSURE: 49631000 -379.08 -317.004 244.05 -317.004 521.541 262.973 244.05 262.973 434.789 GPRESSURE: 49631000 -305.578 -408.198 145.781 -112.088 550.308 289.882 181.051 101.333 353.3 PRESSAVG: 49631000 -13.2939 -3.57298 -34.5429 -3.57298 34.4916 -8.46233 -34.5429 -8.46233 36.7726 GPRESSAVG: 49631000 -14.4062 -1.19851 -36.7712 -3.56065 34.0024 -8.49699 -37.6977 -10.3144 34.6686 TIMING: 49631000 CPU: 60637.4, 0.00836589/step Wall: 60637.4, 0.00836589/step, 0.857504 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49631000 1826.2953 10428.6612 6914.2306 76.4461 -68020.4412 -528.4844 0.0000 0.0000 21798.8691 -27504.4233 308.0984 -49303.2924 -27332.6305 310.5380 192.4165 199.3435 309347.1925 19.3235 18.0882 PRESSURE: 49631500 -313.862 258.672 192.831 258.672 334.586 265.94 192.831 265.94 -345.993 GPRESSURE: 49631500 -239.76 193.646 159.818 390.303 289.552 156.123 265.247 161.197 -301.786 PRESSAVG: 49631500 -4.75293 47.3429 10.6207 47.3429 30.3398 81.7243 10.6207 81.7243 -16.1734 GPRESSAVG: 49631500 -7.03072 47.2861 8.80621 47.0097 30.759 81.3578 12.0989 84.9054 -14.463 TIMING: 49631500 CPU: 60641.6, 0.00839836/step Wall: 60641.6, 0.00839836/step, 0.859665 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49631500 1853.3539 10297.1254 6834.0382 76.5231 -67604.2871 -774.7329 0.0000 0.0000 21898.5669 -27419.4125 309.5075 -49317.9794 -27248.6778 309.5001 -108.4231 -83.9978 310322.4654 3.1378 3.0884 LDB: ============= START OF LOAD BALANCING ============== 60646.9 LDB: ============== END OF LOAD BALANCING =============== 60646.9 LDB: =============== DONE WITH MIGRATION ================ 60646.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60647.3 LDB: Largest compute 163 load 0.040977 is 13.7% of average load 0.300090 LDB: Average compute 0.010278 is 3.4% of average load 0.300090 LDB: TIME 60647.3 LOAD: AVG 0.30009 MAX 0.326472 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.02 MB LDB: TIME 60647.3 LOAD: AVG 0.30009 MAX 0.326472 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: TIME 60647.3 LOAD: AVG 0.30009 MAX 0.316453 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: ============== END OF LOAD BALANCING =============== 60647.3 LDB: =============== DONE WITH MIGRATION ================ 60647.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49632000 136.955 315.593 66.1097 315.593 274.967 89.6855 66.1097 89.6855 173.496 GPRESSURE: 49632000 286.585 226.037 8.98384 56.898 92.9486 432.652 21.8492 21.2518 204.668 PRESSAVG: 49632000 -32.0024 13.8432 7.58053 13.8432 24.3484 37.4654 7.58053 37.4654 21.3619 GPRESSAVG: 49632000 -29.6508 11.665 6.15175 13.6479 22.2286 38.2482 9.62166 36.5068 20.2607 TIMING: 49632000 CPU: 60645.8, 0.00848257/step Wall: 60645.8, 0.00848257/step, 0.867107 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49632000 1932.7371 10344.2604 6866.4991 87.6932 -68006.7445 -502.6152 0.0000 0.0000 21964.3131 -27313.8568 310.4367 -49278.1699 -27148.1293 310.3082 195.1394 194.7337 309370.6650 4.5693 4.2795 PRESSURE: 49632500 -412.734 -366.347 253.313 -366.347 -428.407 291.618 253.313 291.618 27.7709 GPRESSURE: 49632500 -333.044 -379.167 497.805 -283.706 -345.92 263.407 25.8386 283.873 9.98617 PRESSAVG: 49632500 -68.2731 -59.4738 7.89648 -59.4738 64.6344 16.0112 7.89648 16.0112 30.56 GPRESSAVG: 49632500 -70.7824 -58.5197 9.16663 -60.2963 64.1996 15.1603 7.00969 17.0145 31.9232 TIMING: 49632500 CPU: 60650, 0.00844582/step Wall: 60650, 0.00844582/step, 0.862178 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49632500 1937.6054 10338.8897 6871.7055 87.1118 -67802.4420 -516.1273 0.0000 0.0000 21967.1535 -27116.1035 310.4769 -49083.2570 -26947.7359 311.2014 -271.1233 -222.9928 311129.6161 8.9738 8.4468 PRESSURE: 49633000 -185.621 -49.9606 131.487 -49.9606 17.4346 -601.22 131.487 -601.22 534.225 GPRESSURE: 49633000 -64.6867 -196.979 154.957 -100.809 59.2023 -626.08 23.3266 -588.526 432.602 PRESSAVG: 49633000 -42.8179 -27.1471 85.0667 -27.1471 49.58 -5.20075 85.0667 -5.20075 19.8273 GPRESSAVG: 49633000 -43.1076 -28.9197 84.3591 -28.0541 51.1225 -5.60968 86.4053 -6.47109 19.3284 TIMING: 49633000 CPU: 60654.2, 0.00838212/step Wall: 60654.2, 0.00838212/step, 0.85451 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49633000 1842.2089 10274.1323 6879.7661 80.0495 -67643.5661 -758.1959 0.0000 0.0000 22065.1781 -27260.4271 311.8623 -49325.6053 -27094.0725 309.8830 122.0130 142.3726 309901.7002 8.8632 9.1144 PRESSURE: 49633500 -310.189 -71.4398 -412.366 -71.4398 62.6325 -145.202 -412.366 -145.202 -120.206 GPRESSURE: 49633500 -155.101 29.077 -317.656 229.171 -110.314 -313.223 -366.496 -301.709 -101.287 PRESSAVG: 49633500 -40.6397 13.1028 37.5982 13.1028 78.3867 -31.3279 37.5982 -31.3279 44.0907 GPRESSAVG: 49633500 -40.3281 15.6801 39.0854 12.0009 78.5196 -32.7728 38.139 -29.1888 43.5459 TIMING: 49633500 CPU: 60658.4, 0.00840762/step Wall: 60658.4, 0.00840762/step, 0.855943 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49633500 1948.1432 10324.8506 6847.4254 75.9025 -67847.6268 -499.7443 0.0000 0.0000 21996.9161 -27154.1332 310.8975 -49151.0493 -26986.5538 310.4715 -122.5877 -122.2339 309720.7745 27.2792 27.2458 LDB: ============= START OF LOAD BALANCING ============== 60660.4 LDB: ============== END OF LOAD BALANCING =============== 60660.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 60660.4 LDB: ============= START OF LOAD BALANCING ============== 60660.8 LDB: Largest compute 468 load 0.041450 is 13.8% of average load 0.299827 LDB: Average compute 0.010270 is 3.4% of average load 0.299827 LDB: TIME 60660.8 LOAD: AVG 0.299827 MAX 0.327 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.02 MB LDB: TIME 60660.8 LOAD: AVG 0.299827 MAX 0.327 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: TIME 60660.8 LOAD: AVG 0.299827 MAX 0.315311 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: ============== END OF LOAD BALANCING =============== 60660.8 LDB: =============== DONE WITH MIGRATION ================ 60660.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49634000 -638.794 -125.525 -208.727 -125.525 -329.14 -284.257 -208.727 -284.257 -183.31 GPRESSURE: 49634000 -693.466 -53.4749 -43.141 -172.951 -262.763 -89.4827 -321.354 -293.816 -231.74 PRESSAVG: 49634000 -84.7975 -3.28863 7.25631 -3.28863 81.0111 20.191 7.25631 20.191 14.3739 GPRESSAVG: 49634000 -85.0558 -2.97068 6.28631 -3.33291 79.4629 21.4082 7.90973 19.6139 14.9535 TIMING: 49634000 CPU: 60662.7, 0.00847928/step Wall: 60662.7, 0.00847928/step, 0.86206 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49634000 1854.5367 10420.5164 6843.4008 93.9508 -67622.3217 -679.9977 0.0000 0.0000 21803.0894 -27286.8252 308.1581 -49089.9146 -27120.9232 310.3026 -383.7482 -395.9895 310555.4598 3.5292 3.1202 PRESSURE: 49634500 128.324 -378.689 -324.802 -378.689 -79.0892 92.3012 -324.802 92.3012 -147.975 GPRESSURE: 49634500 160.895 -494.864 -206.145 -429.948 -17.816 137.332 -464.377 -67.1051 -165.451 PRESSAVG: 49634500 -53.4226 13.7223 -5.59809 13.7223 -6.53815 -26.2893 -5.59809 -26.2893 7.2868 GPRESSAVG: 49634500 -52.6311 12.4865 -5.86511 14.5068 -6.27235 -24.4766 -6.24319 -27.5764 5.70391 TIMING: 49634500 CPU: 60666.9, 0.00840308/step Wall: 60666.9, 0.00840308/step, 0.853146 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49634500 1875.1989 10300.3913 6870.9550 79.0111 -67582.8638 -692.1571 0.0000 0.0000 22043.8281 -27105.6365 311.5606 -49149.4646 -26928.3356 309.6020 -32.9135 -7.4576 310572.2860 -17.5580 -17.7332 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 348.54 -140.742 189.598 -140.742 371.686 212.408 189.598 212.408 -680.805 GPRESSURE: 49635000 300.491 -115.674 309.296 132.807 426.78 381.483 63.1712 97.2963 -591.136 PRESSAVG: 49635000 -24.0806 31.2361 -32.1999 31.2361 39.2274 13.6117 -32.1999 13.6117 2.52402 GPRESSAVG: 49635000 -22.8246 32.8085 -32.9782 31.7229 39.5313 13.2808 -32.1597 11.1657 1.09194 TIMING: 49635000 CPU: 60671.1, 0.00847776/step Wall: 60671.1, 0.00847776/step, 0.859551 hours remaining, 3888.019531 MB of memory 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 1843.1971 10557.8078 6916.3445 74.9581 -67710.3056 -572.2727 0.0000 0.0000 21769.5364 -27120.7344 307.6838 -48890.2708 -26953.3914 310.9951 13.1404 45.3783 309097.4620 5.8903 5.9329 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49635000 LDB: ============= START OF LOAD BALANCING ============== 60673.9 LDB: ============== END OF LOAD BALANCING =============== 60673.9 LDB: =============== DONE WITH MIGRATION ================ 60673.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60674.3 LDB: Largest compute 140 load 0.042873 is 14.3% of average load 0.299007 LDB: Average compute 0.010264 is 3.4% of average load 0.299007 LDB: TIME 60674.3 LOAD: AVG 0.299007 MAX 0.324906 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.02 MB LDB: TIME 60674.3 LOAD: AVG 0.299007 MAX 0.324906 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: TIME 60674.3 LOAD: AVG 0.299007 MAX 0.315378 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: ============== END OF LOAD BALANCING =============== 60674.3 LDB: =============== DONE WITH MIGRATION ================ 60674.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49635500 -432.688 135.2 -390.497 135.2 -188.745 -40.5796 -390.497 -40.5796 -409.502 GPRESSURE: 49635500 -340.55 11.9655 -434.642 -66.2813 -317.575 212.89 -364.293 -53.0307 -378.745 PRESSAVG: 49635500 -82.0956 12.5915 50.0005 12.5915 57.432 27.8541 50.0005 27.8541 -9.08474 GPRESSAVG: 49635500 -81.4849 14.9689 50.0565 12.1087 56.5897 28.1627 49.3702 31.2386 -9.58855 TIMING: 49635500 CPU: 60675.4, 0.00846232/step Wall: 60675.4, 0.00846232/step, 0.85681 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49635500 1864.9502 10437.5380 6865.5788 80.0382 -67512.2690 -989.8713 0.0000 0.0000 21923.9741 -27330.0609 309.8666 -49254.0350 -27167.1891 309.9021 -343.6453 -345.6233 309931.7077 -11.2495 -11.4946 PRESSURE: 49636000 667.545 -0.30223 -261.726 -0.302231 1007.69 -210.865 -261.726 -210.865 504.874 GPRESSURE: 49636000 660.974 -32.1375 -183.864 -35.1437 937.804 -179.42 -188.648 -249.29 580.382 PRESSAVG: 49636000 -27.5643 70.2407 -21.0116 70.2407 25.2435 82.3646 -21.0116 82.3646 17.688 GPRESSAVG: 49636000 -27.4417 69.043 -18.59 69.3836 25.1635 82.5096 -19.3521 81.5694 16.9635 TIMING: 49636000 CPU: 60679.5, 0.00838689/step Wall: 60679.5, 0.00838689/step, 0.848008 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49636000 1868.3030 10526.3879 6846.9248 74.6600 -68102.6229 -299.1256 0.0000 0.0000 21943.3573 -27142.1157 310.1406 -49085.4730 -26981.1438 311.1470 726.7015 726.3868 308488.0611 5.1224 4.8951 PRESSURE: 49636500 -814.359 -70.8122 93.1081 -70.8122 162.149 190.498 93.1081 190.498 -950.951 GPRESSURE: 49636500 -1001.73 -195.315 -100.814 32.5972 140.996 303.985 21.8132 196.289 -761.664 PRESSAVG: 49636500 -56.6372 15.1889 37.0606 15.1889 66.2203 51.9681 37.0606 51.9681 -10.0029 GPRESSAVG: 49636500 -56.0173 14.3237 36.1647 14.4102 68.2125 50.9426 37.2054 53.576 -12.376 TIMING: 49636500 CPU: 60683.8, 0.00841886/step Wall: 60683.8, 0.00841886/step, 0.850071 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49636500 1900.8501 10354.0289 6919.0901 96.3323 -67783.3821 -728.8683 0.0000 0.0000 22027.0593 -27214.8896 311.3236 -49241.9489 -27044.5804 310.8352 -534.3869 -540.8004 309496.1441 -0.1399 -0.0603 LDB: ============= START OF LOAD BALANCING ============== 60687.4 LDB: ============== END OF LOAD BALANCING =============== 60687.4 LDB: =============== DONE WITH MIGRATION ================ 60687.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60687.7 LDB: Largest compute 490 load 0.040921 is 13.6% of average load 0.301091 LDB: Average compute 0.010295 is 3.4% of average load 0.301091 LDB: TIME 60687.8 LOAD: AVG 0.301091 MAX 0.325079 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.02 MB LDB: TIME 60687.8 LOAD: AVG 0.301091 MAX 0.325079 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: TIME 60687.8 LOAD: AVG 0.301091 MAX 0.317468 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: ============== END OF LOAD BALANCING =============== 60687.8 LDB: =============== DONE WITH MIGRATION ================ 60687.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49637000 -561.992 -140.469 -135.939 -140.469 322.044 154.241 -135.939 154.241 -103.96 GPRESSURE: 49637000 -418.71 -86.9466 -152.822 108.115 293.375 -34.5181 -18.7314 318.067 -138.819 PRESSAVG: 49637000 14.8178 53.6614 0.860974 53.6614 -10.4874 89.5424 0.860974 89.5424 5.63175 GPRESSAVG: 49637000 14.8653 54.4274 -0.454927 55.1798 -11.5519 90.5335 3.26584 87.3148 5.70081 TIMING: 49637000 CPU: 60688, 0.00846318/step Wall: 60688, 0.00846318/step, 0.853371 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49637000 1875.4532 10249.6409 6848.6859 92.0768 -67746.2357 -654.5763 0.0000 0.0000 22048.6167 -27286.3385 311.6283 -49334.9552 -27110.5637 310.8052 -114.6361 -88.0514 311105.1144 3.3207 3.0047 PRESSURE: 49637500 572.017 119.288 -265.199 119.288 204.072 8.59663 -265.199 8.59663 -473.81 GPRESSURE: 49637500 499.816 71.9805 -196.045 158.213 309.849 -279.222 -238.998 177.077 -455.254 PRESSAVG: 49637500 53.1357 43.5599 -42.7417 43.5599 33.2075 41.6514 -42.7417 41.6514 -44.5882 GPRESSAVG: 49637500 53.1788 43.7978 -41.065 42.2717 31.7222 41.1533 -44.0796 42.305 -42.8352 TIMING: 49637500 CPU: 60692.2, 0.00847279/step Wall: 60692.2, 0.00847279/step, 0.853163 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49637500 1900.0223 10260.7444 6850.2458 92.0889 -67780.6181 -618.1498 0.0000 0.0000 21914.8997 -27380.7668 309.7384 -49295.6665 -27207.7986 310.0590 100.7596 118.1370 310577.9651 13.9183 14.0219 PRESSURE: 49638000 -614.285 -242.14 -144.087 -242.14 -479.22 12.2588 -144.087 12.2588 -315.311 GPRESSURE: 49638000 -757.829 -127.231 -41.3546 -208.018 -394.011 315.391 -57.0159 -24.8259 -241.31 PRESSAVG: 49638000 -96.8679 -32.1457 22.6273 -32.1457 37.2893 -51.8371 22.6273 -51.8371 -16.7242 GPRESSAVG: 49638000 -95.9954 -34.6199 20.5363 -32.2134 36.3682 -50.5312 22.6797 -51.0269 -17.9254 TIMING: 49638000 CPU: 60696.5, 0.00846492/step Wall: 60696.5, 0.00846491/step, 0.851194 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49638000 1906.2257 10400.9197 6866.2879 71.2882 -67943.9464 -626.7601 0.0000 0.0000 21823.8908 -27502.0943 308.4521 -49325.9851 -27332.1775 308.6292 -469.6053 -464.3833 310276.0899 -25.4343 -25.8509 LDB: ============= START OF LOAD BALANCING ============== 60701 LDB: ============== END OF LOAD BALANCING =============== 60701 LDB: =============== DONE WITH MIGRATION ================ 60701 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60701.3 LDB: Largest compute 490 load 0.041733 is 13.9% of average load 0.300393 LDB: Average compute 0.010273 is 3.4% of average load 0.300393 LDB: TIME 60701.3 LOAD: AVG 0.300393 MAX 0.321305 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.02 MB LDB: TIME 60701.3 LOAD: AVG 0.300393 MAX 0.321305 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: TIME 60701.3 LOAD: AVG 0.300393 MAX 0.316795 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: ============== END OF LOAD BALANCING =============== 60701.3 LDB: =============== DONE WITH MIGRATION ================ 60701.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49638500 901.424 -109.968 174.708 -109.968 342.086 77.1927 174.708 77.1927 159.982 GPRESSURE: 49638500 766.909 -18.6605 171.368 4.23012 334.886 -47.1302 288.666 188.184 297.65 PRESSAVG: 49638500 32.4632 -5.23247 58.6604 -5.23247 15.5397 -35.7423 58.6604 -35.7423 -12.4252 GPRESSAVG: 49638500 34.0011 -4.14726 60.1426 -5.77366 16.8918 -35.352 57.8321 -33.5329 -12.3183 TIMING: 49638500 CPU: 60700.7, 0.00848272/step Wall: 60700.7, 0.00848272/step, 0.851807 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49638500 1851.7230 10342.8848 6875.7982 81.9059 -67979.6037 -503.5447 0.0000 0.0000 22017.0338 -27313.8028 311.1819 -49330.8366 -27153.1941 309.9414 467.8308 466.4815 309875.3955 11.8592 12.8582 PRESSURE: 49639000 -359.706 -281.841 157.798 -281.841 -534.7 -350.581 157.798 -350.581 -322.982 GPRESSURE: 49639000 -388.583 -155.287 152.866 -171.148 -486.609 -564.706 79.9491 -313.966 -268.55 PRESSAVG: 49639000 36.8389 -31.8356 31.4538 -31.8356 18.576 -75.7622 31.4538 -75.7622 -15.6605 GPRESSAVG: 49639000 35.3304 -32.229 29.9921 -33.3211 19.4383 -76.6001 34.8442 -74.9921 -16.8534 TIMING: 49639000 CPU: 60704.9, 0.00842085/step Wall: 60704.9, 0.00842085/step, 0.844424 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49639000 1927.0010 10441.7126 6889.9405 91.4967 -67882.4018 -707.2410 0.0000 0.0000 22045.1478 -27194.3443 311.5792 -49239.4921 -27025.6728 310.6768 -405.7963 -381.2477 310280.8642 13.2515 12.6385 PRESSURE: 49639500 -333.633 -320.596 -374.276 -320.596 118.281 -75.5947 -374.276 -75.5947 277.616 GPRESSURE: 49639500 -353.674 -99.3344 -499.866 -371.015 205.128 -161.758 -301.829 -250.633 196.135 PRESSAVG: 49639500 -34.7013 -10.3331 46.03 -10.3331 10.9201 -49.8386 46.03 -49.8386 18.0767 GPRESSAVG: 49639500 -33.2117 -11.1016 46.2647 -7.91284 9.73373 -50.1885 45.6099 -49.3783 18.0158 TIMING: 49639500 CPU: 60709.1, 0.0084024/step Wall: 60709.1, 0.0084024/step, 0.841407 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49639500 1885.1632 10315.3881 6825.5407 78.5870 -67691.7861 -633.5653 0.0000 0.0000 21800.2569 -27420.4155 308.1180 -49220.6724 -27251.3682 310.2313 20.7549 15.8631 310974.0581 -1.9015 -1.8207 LDB: ============= START OF LOAD BALANCING ============== 60714.5 LDB: ============== END OF LOAD BALANCING =============== 60714.5 LDB: =============== DONE WITH MIGRATION ================ 60714.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60714.8 LDB: Largest compute 89 load 0.039544 is 13.2% of average load 0.299959 LDB: Average compute 0.010245 is 3.4% of average load 0.299959 LDB: TIME 60714.8 LOAD: AVG 0.299959 MAX 0.323879 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.02 MB LDB: TIME 60714.8 LOAD: AVG 0.299959 MAX 0.323879 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: TIME 60714.8 LOAD: AVG 0.299959 MAX 0.316192 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: ============== END OF LOAD BALANCING =============== 60714.8 LDB: =============== DONE WITH MIGRATION ================ 60714.8 Info: useSync: 1 useProxySync: 0 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 82.8159 8.89957 -107.419 8.89957 51.3739 -232.929 -107.419 -232.929 233.553 GPRESSURE: 49640000 81.198 76.6711 -30.5374 148.807 2.22898 -221.833 59.9083 -411.327 295.492 PRESSAVG: 49640000 18.5601 31.1782 -55.2009 31.1782 33.6027 -37.8782 -55.2009 -37.8782 -7.64716 GPRESSAVG: 49640000 18.7098 32.3454 -57.1647 30.5162 33.5614 -36.1181 -54.881 -36.5165 -8.80568 TIMING: 49640000 CPU: 60713.4, 0.00854204/step Wall: 60713.4, 0.00854204/step, 0.854204 hours remaining, 3888.019531 MB of memory 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 1868.2425 10405.2616 6847.6264 94.1753 -67961.0074 -483.6726 0.0000 0.0000 21859.8367 -27369.5376 308.9601 -49229.3743 -27202.1960 309.6063 122.5809 126.3064 311063.7515 14.8386 14.4885 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49640000 PRESSURE: 49640500 -123.351 -253.877 -441.183 -253.877 -262.028 316.447 -441.183 316.447 62.7835 GPRESSURE: 49640500 -89.4741 -206.308 -371.834 -390.865 -299.391 238.899 -194.104 226.385 53.8873 PRESSAVG: 49640500 -64.9223 16.2144 12.5799 16.2144 35.7935 -11.4378 12.5799 -11.4378 5.10611 GPRESSAVG: 49640500 -63.7831 16.6231 13.1617 17.936 33.7331 -12.457 11.8805 -11.1354 5.94738 TIMING: 49640500 CPU: 60717.6, 0.0083495/step Wall: 60717.6, 0.0083495/step, 0.833791 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49640500 1855.7193 10270.2168 6826.4822 80.6757 -67964.0167 -487.9802 0.0000 0.0000 21879.5121 -27539.3908 309.2382 -49418.9029 -27370.2468 309.2948 -107.5316 -111.6593 310352.7668 -8.0076 -8.0342 PRESSURE: 49641000 -69.4737 287.405 145.139 287.405 179.032 -260.562 145.139 -260.562 36.6238 GPRESSURE: 49641000 -62.8415 168.332 209.049 154.958 357.031 -392.075 129.424 -131.803 -76.7433 PRESSAVG: 49641000 14.6188 -60.4047 -0.243499 -60.4047 3.02081 9.30271 -0.243499 9.30271 -10.0291 GPRESSAVG: 49641000 14.601 -59.9739 -1.09788 -58.9432 5.38262 10.345 -3.33932 8.30272 -9.9686 TIMING: 49641000 CPU: 60721.8, 0.00841578/step Wall: 60721.8, 0.00841578/step, 0.83924 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49641000 1851.4201 10210.5208 6853.2014 87.8332 -67912.8311 -584.3040 0.0000 0.0000 21959.5540 -27534.6057 310.3695 -49494.1597 -27352.6711 309.2352 48.7273 72.4821 309956.4918 2.5368 3.3383 PRESSURE: 49641500 384.793 -174.011 -46.4199 -174.011 494.14 115.586 -46.4199 115.586 167.565 GPRESSURE: 49641500 518.454 -265.015 -49.8323 -132.282 355.967 116.406 -212.446 -131.98 182.667 PRESSAVG: 49641500 34.4166 17.8976 -47.3861 17.8976 26.0841 89.3575 -47.3861 89.3575 -15.8305 GPRESSAVG: 49641500 32.4625 17.7301 -48.0021 16.724 25.3081 90.5504 -46.8146 88.9053 -14.1845 TIMING: 49641500 CPU: 60726, 0.00838226/step Wall: 60726, 0.00838226/step, 0.834733 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49641500 1842.6578 10222.8251 6812.9743 80.5199 -67899.6699 -601.8852 0.0000 0.0000 21860.5152 -27682.0628 308.9697 -49542.5780 -27500.4119 308.8379 348.8324 352.3625 309705.9240 14.8901 14.5287 LDB: ============= START OF LOAD BALANCING ============== 60727.9 LDB: ============== END OF LOAD BALANCING =============== 60727.9 LDB: =============== DONE WITH MIGRATION ================ 60727.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60728.3 LDB: Largest compute 98 load 0.043077 is 14.3% of average load 0.300505 LDB: Average compute 0.010262 is 3.4% of average load 0.300505 LDB: TIME 60728.3 LOAD: AVG 0.300505 MAX 0.32561 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.02 MB LDB: TIME 60728.3 LOAD: AVG 0.300505 MAX 0.32561 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: TIME 60728.3 LOAD: AVG 0.300505 MAX 0.316568 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: ============== END OF LOAD BALANCING =============== 60728.3 LDB: =============== DONE WITH MIGRATION ================ 60728.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49642000 -85.6483 12.6085 225.796 12.6085 216.963 35.657 225.796 35.657 -505.828 GPRESSURE: 49642000 2.6212 -58.9811 291.057 -14.1082 166.796 40.3195 220.444 -155.014 -424.236 PRESSAVG: 49642000 -4.12834 -18.1693 44.844 -18.1693 -30.7884 30.5677 44.844 30.5677 3.36771 GPRESSAVG: 49642000 -3.87395 -14.9574 44.8221 -19.5871 -30.4116 28.8348 42.6808 31.1114 3.19479 TIMING: 49642000 CPU: 60730.2, 0.00841849/step Wall: 60730.2, 0.00841849/step, 0.837172 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49642000 1911.9593 10327.8111 6816.3107 74.8913 -67919.0830 -616.9260 0.0000 0.0000 21947.4861 -27457.5504 310.1989 -49405.0365 -27289.9296 308.6601 -124.8379 -84.9395 309613.0581 -10.5163 -10.3636 PRESSURE: 49642500 -153.197 115.018 -171.869 115.018 -750.65 -55.3944 -171.869 -55.3944 341.831 GPRESSURE: 49642500 -146.034 60.2397 -99.1496 173.863 -768.588 -139.403 -452.113 -14.121 351.168 PRESSAVG: 49642500 54.6993 43.0347 -10.0071 43.0347 -70.7635 83.1873 -10.0071 83.1873 10.6558 GPRESSAVG: 49642500 54.3746 43.4735 -9.95691 45.4584 -70.0208 83.7392 -7.04894 82.7154 9.36829 TIMING: 49642500 CPU: 60734.4, 0.00840017/step Wall: 60734.4, 0.00840017/step, 0.834184 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49642500 1864.2867 10324.1608 6833.3093 76.8856 -67570.0244 -707.6444 0.0000 0.0000 21888.2596 -27290.7668 309.3618 -49179.0263 -27114.5703 309.4210 -187.3390 -187.8178 311777.2787 -1.8028 -2.0926 PRESSURE: 49643000 42.7187 169.752 325.147 169.752 -765.023 -184.315 325.147 -184.315 -458.695 GPRESSURE: 49643000 47.1122 145.614 183.932 128.126 -856.723 -283.856 51.1065 -207.659 -257.319 PRESSAVG: 49643000 32.5554 -23.5521 41.9863 -23.5521 -5.95735 32.8802 41.9863 32.8802 9.02455 GPRESSAVG: 49643000 31.8421 -21.8766 42.3467 -26.8791 -6.94631 33.1012 40.4689 32.0808 8.98972 TIMING: 49643000 CPU: 60738.6, 0.00846505/step Wall: 60738.6, 0.00846505/step, 0.83945 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49643000 1872.3766 10384.6295 6841.6980 91.8582 -67534.2953 -775.5030 0.0000 0.0000 22071.4721 -27047.7637 311.9513 -49119.2359 -26876.9053 310.7236 -393.6663 -355.6432 310629.2837 11.8742 11.2952 LDB: ============= START OF LOAD BALANCING ============== 60741.4 LDB: ============== END OF LOAD BALANCING =============== 60741.4 LDB: =============== DONE WITH MIGRATION ================ 60741.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60741.7 LDB: Largest compute 3236 load 0.043284 is 14.4% of average load 0.300084 LDB: Average compute 0.010284 is 3.4% of average load 0.300084 LDB: TIME 60741.7 LOAD: AVG 0.300084 MAX 0.327249 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.02 MB LDB: TIME 60741.8 LOAD: AVG 0.300084 MAX 0.327249 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: TIME 60741.8 LOAD: AVG 0.300084 MAX 0.316423 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: ============== END OF LOAD BALANCING =============== 60741.8 LDB: =============== DONE WITH MIGRATION ================ 60741.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49643500 -6.30978 -252.362 -309.996 -252.362 78.3215 2.77833 -309.996 2.77833 -127.125 GPRESSURE: 49643500 34.4565 -88.0201 -265.024 -277.003 148.207 -48.1025 -267.621 130.785 -244.527 PRESSAVG: 49643500 48.5643 -27.8829 -52.711 -27.8829 -2.26217 17.4437 -52.711 17.4437 -17.2836 GPRESSAVG: 49643500 48.747 -26.1129 -51.0667 -27.5619 -1.71397 16.4983 -53.6058 18.5697 -17.2936 TIMING: 49643500 CPU: 60742.8, 0.00845585/step Wall: 60742.8, 0.00845585/step, 0.837364 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49643500 1876.4805 10446.3658 6850.7565 94.9584 -68124.1233 -495.7873 0.0000 0.0000 22120.7977 -27230.5517 312.6485 -49351.3495 -27052.9577 311.8105 -18.3711 -20.6214 308412.2761 9.6728 9.9132 PRESSURE: 49644000 -181.047 -204.432 3.02652 -204.432 22.2825 305.775 3.02652 305.775 470.424 GPRESSURE: 49644000 -26.0453 25.8155 110.915 -229.614 -130.024 274.898 130.044 136.75 541.897 PRESSAVG: 49644000 -3.28916 -27.4004 26.5625 -27.4004 81.6815 -9.93473 26.5625 -9.93473 24.0744 GPRESSAVG: 49644000 -3.89464 -30.1296 24.9666 -25.1705 79.8667 -8.85768 28.0143 -13.3989 25.0965 TIMING: 49644000 CPU: 60747.1, 0.00847756/step Wall: 60747.1, 0.00847756/step, 0.838336 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49644000 1878.3861 10267.2871 6828.5094 79.6942 -67812.0711 -585.8686 0.0000 0.0000 21902.0864 -27441.9765 309.5573 -49344.0629 -27275.9410 310.6076 103.8865 128.6092 308972.2516 34.1556 33.6895 PRESSURE: 49644500 225.06 -31.6017 57.5259 -31.6017 -2.37149 -214.404 57.5259 -214.404 -684.924 GPRESSURE: 49644500 170.834 -130.078 94.7424 -2.31529 126.123 -227.548 9.15505 -357.347 -670.93 PRESSAVG: 49644500 -5.07343 -34.4451 -50.4013 -34.4451 40.861 -1.39102 -50.4013 -1.39102 18.0816 GPRESSAVG: 49644500 -5.88691 -32.1912 -49.191 -34.2104 43.0589 -0.465168 -52.955 -0.360144 16.8611 TIMING: 49644500 CPU: 60751.3, 0.00844305/step Wall: 60751.3, 0.00844305/step, 0.833751 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49644500 1857.7783 10361.1609 6816.2934 84.7791 -67856.1602 -699.6810 0.0000 0.0000 22021.7625 -27414.0669 311.2487 -49435.8294 -27252.5489 310.0805 -154.0783 -124.6576 308953.7166 17.9564 18.0110 LDB: ============= START OF LOAD BALANCING ============== 60754.9 LDB: ============== END OF LOAD BALANCING =============== 60754.9 LDB: =============== DONE WITH MIGRATION ================ 60754.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60755.3 LDB: Largest compute 1106 load 0.045403 is 15.0% of average load 0.301883 LDB: Average compute 0.010318 is 3.4% of average load 0.301883 LDB: TIME 60755.3 LOAD: AVG 0.301883 MAX 0.32811 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.02 MB LDB: TIME 60755.3 LOAD: AVG 0.301883 MAX 0.32811 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: TIME 60755.3 LOAD: AVG 0.301883 MAX 0.318357 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: ============== END OF LOAD BALANCING =============== 60755.3 LDB: =============== DONE WITH MIGRATION ================ 60755.3 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 49645000 -448.449 -120.86 -179.028 -120.86 -276.772 19.6615 -179.028 19.6615 -226.036 GPRESSURE: 49645000 -277.223 26.3801 -352.189 -104.799 -346.734 39.8775 -13.7304 173.999 -286.722 PRESSAVG: 49645000 43.8642 8.54655 -29.3463 8.54655 -8.59502 -23.0878 -29.3463 -23.0878 26.3142 GPRESSAVG: 49645000 44.1138 5.65936 -28.2379 8.72368 -8.82967 -24.1046 -25.188 -22.3773 26.2215 TIMING: 49645000 CPU: 60755.5, 0.00847931/step Wall: 60755.5, 0.00847931/step, 0.836154 hours remaining, 3888.019531 MB of memory 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 1889.4839 10243.1854 6818.2192 86.5662 -67947.1423 -670.2412 0.0000 0.0000 21863.5921 -27716.3367 309.0132 -49579.9288 -27538.7069 310.0437 -317.0859 -303.5599 309214.7610 20.5278 20.5019 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49645000 PRESSURE: 49645500 -597.049 107.412 110.17 107.412 -930.838 -277.688 110.17 -277.688 258.706 GPRESSURE: 49645500 -695.771 117.409 50.436 -43.9816 -777.134 -238.801 -76.7885 -391.572 274.799 PRESSAVG: 49645500 -15.2925 23.4625 37.8047 23.4625 65.4375 37.9528 37.8047 37.9528 3.7508 GPRESSAVG: 49645500 -14.1044 24.8244 36.8305 22.5947 66.8178 41.0925 38.2251 36.2249 2.84821 TIMING: 49645500 CPU: 60759.8, 0.00851786/step Wall: 60759.8, 0.00851786/step, 0.838773 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49645500 1914.2967 10265.3456 6823.5343 77.6661 -67942.0505 -609.9101 0.0000 0.0000 21905.7550 -27565.3630 309.6091 -49471.1180 -27393.0194 309.5590 -423.0601 -399.3688 310720.4803 17.9652 18.5205 PRESSURE: 49646000 -102.112 -206.551 -120.043 -206.551 120.173 -68.5399 -120.043 -68.5399 -237.045 GPRESSURE: 49646000 -115.763 -422.328 -216.062 -290.963 196.431 20.3043 66.7516 181.391 -246.473 PRESSAVG: 49646000 7.65512 7.12242 -30.5795 7.12242 11.0409 20.7629 -30.5795 20.7629 -18.1221 GPRESSAVG: 49646000 8.93229 5.99205 -30.7797 7.42352 9.40021 18.7806 -29.0029 21.2971 -18.9647 TIMING: 49646000 CPU: 60764, 0.0085319/step Wall: 60764, 0.0085319/step, 0.83897 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49646000 1887.6538 10402.8022 6784.7814 84.6307 -67430.3186 -890.9220 0.0000 0.0000 21703.0708 -27458.3017 306.7444 -49161.3725 -27283.7071 309.3410 -72.9944 -55.2682 309862.0632 0.1913 -0.2107 LDB: ============= START OF LOAD BALANCING ============== 60768.6 LDB: ============== END OF LOAD BALANCING =============== 60768.6 LDB: =============== DONE WITH MIGRATION ================ 60768.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60768.9 LDB: Largest compute 2939 load 0.041888 is 13.9% of average load 0.300387 LDB: Average compute 0.010295 is 3.4% of average load 0.300387 LDB: TIME 60768.9 LOAD: AVG 0.300387 MAX 0.335043 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.02 MB LDB: TIME 60768.9 LOAD: AVG 0.300387 MAX 0.335043 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: TIME 60768.9 LOAD: AVG 0.300387 MAX 0.316909 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: ============== END OF LOAD BALANCING =============== 60768.9 LDB: =============== DONE WITH MIGRATION ================ 60768.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49646500 -553.636 177.477 -431.58 177.477 -555.307 9.70304 -431.58 9.70304 116.229 GPRESSURE: 49646500 -508.933 -2.12452 -485.319 248.266 -444.972 -143.173 -267.596 268.044 -11.2814 PRESSAVG: 49646500 36.8258 -17.6268 -24.343 -17.6268 -30.8347 -51.2093 -24.343 -51.2093 -3.68793 GPRESSAVG: 49646500 35.241 -18.1941 -22.5628 -15.7261 -29.5608 -51.4112 -25.907 -51.5284 -2.52813 TIMING: 49646500 CPU: 60768.3, 0.00857692/step Wall: 60768.3, 0.00857692/step, 0.842205 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49646500 1936.2240 10295.0627 6816.7965 70.9283 -67973.7049 -527.2642 0.0000 0.0000 21718.2365 -27663.7211 306.9588 -49381.9576 -27497.6962 308.0548 -330.9046 -321.7289 311410.5958 0.7677 1.0507 PRESSURE: 49647000 438.434 228.72 105.387 228.72 461.534 -200.749 105.387 -200.749 414.903 GPRESSURE: 49647000 460.639 25.4638 6.51696 350.26 470.693 -107.475 143.69 -258.989 434.377 PRESSAVG: 49647000 15.486 2.7025 -1.62665 2.7025 -22.5519 -74.8385 -1.62665 -74.8385 -25.0417 GPRESSAVG: 49647000 17.0985 1.66478 -3.22866 1.73539 -23.581 -75.2921 1.34171 -73.6813 -25.1838 TIMING: 49647000 CPU: 60772.6, 0.00843517/step Wall: 60772.6, 0.00843517/step, 0.827115 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49647000 1878.2800 10201.5422 6819.1661 84.7847 -67705.6418 -542.0565 0.0000 0.0000 22001.7860 -27262.1392 310.9664 -49263.9253 -27085.9799 309.9920 438.2903 455.2360 310626.2238 -10.7025 -10.5554 PRESSURE: 49647500 -130.831 -30.0971 -171.165 -30.0971 -337.154 257.954 -171.165 257.954 -312.253 GPRESSURE: 49647500 66.8315 -121.234 -50.584 -138.393 -479.03 10.2888 -351.354 254.706 -236.308 PRESSAVG: 49647500 -5.16145 11.4999 20.3005 11.4999 -26.0897 -56.6266 20.3005 -56.6266 35.0126 GPRESSAVG: 49647500 -6.42442 11.1969 21.592 11.7258 -26.709 -56.7235 15.8865 -56.4464 36.3304 TIMING: 49647500 CPU: 60776.8, 0.00842084/step Wall: 60776.8, 0.00842084/step, 0.82454 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49647500 1836.4817 10376.1880 6805.2865 85.7385 -67894.0370 -734.1636 0.0000 0.0000 21905.7143 -27618.7916 309.6085 -49524.5058 -27459.7562 309.8698 -260.0795 -216.1689 310027.8390 1.2538 1.0657 LDB: ============= START OF LOAD BALANCING ============== 60782.1 LDB: ============== END OF LOAD BALANCING =============== 60782.1 LDB: =============== DONE WITH MIGRATION ================ 60782.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60782.5 LDB: Largest compute 1194 load 0.042443 is 14.2% of average load 0.299121 LDB: Average compute 0.010256 is 3.4% of average load 0.299121 LDB: TIME 60782.5 LOAD: AVG 0.299121 MAX 0.326367 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.02 MB LDB: TIME 60782.5 LOAD: AVG 0.299121 MAX 0.326367 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: TIME 60782.5 LOAD: AVG 0.299121 MAX 0.315104 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: ============== END OF LOAD BALANCING =============== 60782.5 LDB: =============== DONE WITH MIGRATION ================ 60782.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49648000 360.157 213.627 -40.1214 213.627 -368.104 -304.567 -40.1214 -304.567 101.234 GPRESSURE: 49648000 336.499 117.814 -122.384 105.227 -300.399 -288.119 169.289 -160.561 60.7029 PRESSAVG: 49648000 -53.2856 -24.1019 -11.3366 -24.1019 23.8061 -55.5748 -11.3366 -55.5748 -4.16961 GPRESSAVG: 49648000 -52.343 -24.4369 -11.5815 -24.4234 23.0272 -55.1665 -10.9964 -55.8104 -3.78106 TIMING: 49648000 CPU: 60781, 0.00853631/step Wall: 60781, 0.00853631/step, 0.834661 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49648000 1785.3639 10416.4426 6898.3832 73.1815 -68006.6987 -538.0565 0.0000 0.0000 21919.3411 -27452.0430 309.8011 -49371.3840 -27280.7469 309.6511 31.0955 32.2677 311310.6306 -11.2164 -11.0323 PRESSURE: 49648500 -624.957 1.48234 158.698 1.48234 119.298 43.8111 158.698 43.8111 -30.2082 GPRESSURE: 49648500 -368.066 48.0594 224.725 -41.2347 92.3073 -106.706 363.01 -127.794 -193.574 PRESSAVG: 49648500 -2.74345 -8.19911 -4.99905 -8.19911 1.53998 -62.3853 -4.99905 -62.3853 -0.0310922 GPRESSAVG: 49648500 -1.92933 -8.63821 -6.29516 -8.72928 3.17914 -63.2385 -2.4327 -61.747 0.76176 TIMING: 49648500 CPU: 60785.3, 0.00843743/step Wall: 60785.3, 0.00843743/step, 0.823822 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49648500 1811.9640 10337.4469 6831.4992 81.3638 -67926.5211 -672.0991 0.0000 0.0000 21869.5154 -27666.8310 309.0969 -49536.3463 -27499.2709 309.7119 -178.6224 -156.4441 310096.2229 -0.4115 0.6705 PRESSURE: 49649000 -1008.59 288.749 -43.564 288.749 21.7854 253.128 -43.564 253.128 -841.778 GPRESSURE: 49649000 -734.605 332.067 -242.504 85.4345 -142.381 255.088 117.674 219.452 -958.592 PRESSAVG: 49649000 -1.80086 -45.1212 -52.8696 -45.1212 41.3149 15.1634 -52.8696 15.1634 -21.3525 GPRESSAVG: 49649000 -2.2067 -46.1342 -56.514 -43.0395 41.5566 13.1477 -52.5966 16.8155 -20.9042 TIMING: 49649000 CPU: 60789.5, 0.00845504/step Wall: 60789.5, 0.00845504/step, 0.824366 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49649000 1889.5721 10500.6741 6811.0031 83.3428 -68185.4574 -549.7004 0.0000 0.0000 21830.6063 -27619.9594 308.5470 -49450.5657 -27445.4877 308.8433 -609.5262 -611.8592 310650.6995 6.0538 6.1486 PRESSURE: 49649500 -26.5585 -117.974 -16.7007 -117.974 101.384 -96.2004 -16.7007 -96.2004 -78.1722 GPRESSURE: 49649500 101.187 -212.751 123.404 -156.928 1.86217 -141.442 -36.6279 55.012 -46.5624 PRESSAVG: 49649500 19.1421 59.7625 -40.5763 59.7625 -21.1711 -37.4836 -40.5763 -37.4836 -21.1094 GPRESSAVG: 49649500 20.3377 57.9773 -41.3463 62.0095 -21.1069 -37.0356 -39.2229 -37.9933 -20.7185 TIMING: 49649500 CPU: 60793.7, 0.00841188/step Wall: 60793.7, 0.00841187/step, 0.818989 hours remaining, 3888.019531 MB of memory in use. ENERGY: 49649500 1815.4418 10383.0124 6789.3954 85.4984 -67851.1847 -661.3303 0.0000 0.0000 22047.1269 -27392.0401 311.6072 -49439.1670 -27205.7312 309.9147 -1.1155 18.8288 310399.2150 -7.7128 -7.1626 LDB: ============= START OF LOAD BALANCING ============== 60795.7 LDB: ============== END OF LOAD BALANCING =============== 60795.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 60795.7 LDB: ============= START OF LOAD BALANCING ============== 60796 LDB: Largest compute 1194 load 0.042070 is 14.1% of average load 0.298785 LDB: Average compute 0.010249 is 3.4% of average load 0.298785 LDB: TIME 60796 LOAD: AVG 0.298785 MAX 0.326951 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.02 MB LDB: TIME 60796 LOAD: AVG 0.298785 MAX 0.326951 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: TIME 60796 LOAD: AVG 0.298785 MAX 0.31516 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.02 MB LDB: ============== END OF LOAD BALANCING =============== 60796 LDB: =============== DONE WITH MIGRATION ================ 60796 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 49650000 -247.269 126.897 -73.0733 126.897 -562.891 378.632 -73.0733 378.632 99.8771 GPRESSURE: 49650000 -287.201 102.461 -108.524 53.06 -325.469 430.178 59.5928 253.613 -44.3171 PRESSAVG: 49650000 1.07667 16.0821 -27.7307 16.0821 9.86367 7.86825 -27.7307 7.86825 9.61191 GPRESSAVG: 49650000 1.34695 16.1223 -27.8555 15.1242 11.6191 7.3312 -31.0313 6.85976 9.9848 TIMING: 49650000 CPU: 60797.9, 0.00847034/step Wall: 60797.9, 0.00847034/step, 0.823505 hours remaining, 3888.156250 MB of memory 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 1904.3041 10393.7007 6816.0813 96.9504 -67683.0945 -729.4887 0.0000 0.0000 21992.5375 -27209.0092 310.8357 -49201.5467 -27044.8817 309.8497 -236.7610 -218.9957 309502.5006 6.8507 7.6503 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49650000 PRESSURE: 49650500 435.009 -203.396 185.414 -203.396 -329.83 53.4193 185.414 53.4193 156.427 GPRESSURE: 49650500 427.791 -210.699 21.9582 -32.4741 -308.74 1.95404 269.408 -85.4876 111.049 PRESSAVG: 49650500 -42.3753 -3.83091 -63.5106 -3.83091 81.0288 9.98327 -63.5106 9.98327 44.3576 GPRESSAVG: 49650500 -43.34 -2.97826 -63.8158 -3.73768 82.3015 8.51022 -61.9757 10.3455 44.8472 TIMING: 49650500 CPU: 60802.2, 0.00847849/step Wall: 60802.2, 0.00847849/step, 0.82312 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49650500 1875.3810 10319.9828 6867.8187 76.8200 -67904.6067 -496.5457 0.0000 0.0000 21898.2474 -27362.9023 309.5030 -49261.1498 -27190.6802 310.1210 87.2019 76.6999 309924.9636 27.6704 27.9362 PRESSURE: 49651000 -61.2902 -251.175 -397.898 -251.175 254.955 32.3168 -397.898 32.3168 -286.143 GPRESSURE: 49651000 47.1317 -488.233 -462.471 -197.746 193.583 -96.4151 -329.369 197.414 -280.243 PRESSAVG: 49651000 -4.65154 -5.29912 -59.3053 -5.29912 50.7363 -33.0353 -59.3053 -33.0353 -0.610967 GPRESSAVG: 49651000 -3.83894 -4.59183 -58.5144 -6.64169 51.6542 -31.8661 -61.1814 -34.8232 -1.50239 TIMING: 49651000 CPU: 60806.4, 0.00847419/step Wall: 60806.4, 0.00847419/step, 0.821525 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49651000 1825.3669 10164.5138 6842.9498 72.2398 -67640.9824 -693.3425 0.0000 0.0000 21886.0109 -27543.2437 309.3300 -49429.2546 -27374.6675 310.4192 -30.8263 -13.1759 310035.6192 15.1579 15.4376 LDB: ============= START OF LOAD BALANCING ============== 60809.2 LDB: ============== END OF LOAD BALANCING =============== 60809.2 LDB: =============== DONE WITH MIGRATION ================ 60809.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60809.6 LDB: Largest compute 2939 load 0.041884 is 14.0% of average load 0.299730 LDB: Average compute 0.010249 is 3.4% of average load 0.299730 LDB: TIME 60809.6 LOAD: AVG 0.29973 MAX 0.323295 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 60809.6 LOAD: AVG 0.29973 MAX 0.323295 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 60809.6 LOAD: AVG 0.29973 MAX 0.31595 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 60809.6 LDB: =============== DONE WITH MIGRATION ================ 60809.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49651500 506.111 -22.1008 109.688 -22.1008 -214.151 -10.8272 109.688 -10.8272 370.642 GPRESSURE: 49651500 561.433 318.888 196.568 -93.6753 -160.274 1.55659 163.123 -235.13 325.642 PRESSAVG: 49651500 13.3538 -49.6268 -25.6908 -49.6268 -1.87123 -70.737 -25.6908 -70.737 17.8001 GPRESSAVG: 49651500 12.1948 -50.493 -25.8643 -50.5588 -0.667576 -71.1513 -23.8691 -69.5451 17.842 TIMING: 49651500 CPU: 60810.6, 0.00845714/step Wall: 60810.6, 0.00845714/step, 0.818698 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49651500 1824.3669 10263.8905 6794.9959 74.5695 -67790.6688 -632.5110 0.0000 0.0000 21720.9934 -27744.3636 306.9977 -49465.3571 -27573.4667 308.0547 220.8671 242.2671 311009.8838 9.7609 9.7897 PRESSURE: 49652000 -152.744 -344.315 -84.7166 -344.315 669.12 -45.0571 -84.7166 -45.0571 -83.734 GPRESSURE: 49652000 -62.1967 -362.677 -93.6126 -266.91 572.692 -52.3037 -45.134 -2.74718 -69.8964 PRESSAVG: 49652000 -48.7055 19.6222 -43.7278 19.6222 57.0398 -17.0596 -43.7278 -17.0596 -0.811856 GPRESSAVG: 49652000 -50.312 18.6504 -41.47 20.6648 55.7267 -16.9802 -42.4318 -18.7705 -1.69964 TIMING: 49652000 CPU: 60814.9, 0.00850364/step Wall: 60814.9, 0.00850364/step, 0.822019 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49652000 1875.7258 10346.2178 6805.5767 80.0805 -67775.6841 -666.8462 0.0000 0.0000 21917.6274 -27417.3021 309.7769 -49334.9295 -27236.2378 308.5790 144.2139 146.8664 309758.5083 2.5075 1.2384 PRESSURE: 49652500 49.9675 -271.67 52.9404 -271.67 548.266 334.016 52.9404 334.016 -52.1353 GPRESSURE: 49652500 -5.62102 -63.092 21.1546 -494.521 452.465 177.984 19.8077 319.674 96.9286 PRESSAVG: 49652500 -60.5414 29.5552 22.9708 29.5552 67.3763 -42.7086 22.9708 -42.7086 5.32951 GPRESSAVG: 49652500 -59.8592 30.0772 23.3501 28.095 68.1398 -43.0288 24.6439 -42.6468 4.23042 TIMING: 49652500 CPU: 60819.1, 0.00845444/step Wall: 60819.1, 0.00845444/step, 0.816089 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49652500 1864.8289 10199.8151 6782.0487 96.7451 -68169.6864 -384.0391 0.0000 0.0000 21961.7284 -27648.5594 310.4002 -49610.2878 -27474.2856 309.5509 182.0327 181.2574 309694.3712 4.0548 4.1703 LDB: ============= START OF LOAD BALANCING ============== 60822.8 LDB: ============== END OF LOAD BALANCING =============== 60822.8 LDB: =============== DONE WITH MIGRATION ================ 60822.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60823.1 LDB: Largest compute 3236 load 0.042061 is 14.0% of average load 0.299867 LDB: Average compute 0.010266 is 3.4% of average load 0.299867 LDB: TIME 60823.1 LOAD: AVG 0.299867 MAX 0.321295 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 60823.1 LOAD: AVG 0.299867 MAX 0.321295 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 60823.1 LOAD: AVG 0.299867 MAX 0.316324 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 60823.1 LDB: =============== DONE WITH MIGRATION ================ 60823.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49653000 -108.062 101.877 354.482 101.877 -24.832 -37.0946 354.482 -37.0946 -270.901 GPRESSURE: 49653000 -267.65 -15.6912 227.309 -160.569 116.016 -53.7995 312.682 -226.819 -255.27 PRESSAVG: 49653000 -19.8483 -6.80457 28.3199 -6.80457 77.6597 -73.488 28.3199 -73.488 28.4943 GPRESSAVG: 49653000 -18.4632 -5.47195 27.9422 -5.98906 76.8746 -70.2366 28.5244 -73.5514 28.6103 TIMING: 49653000 CPU: 60823.3, 0.00845281/step Wall: 60823.3, 0.00845281/step, 0.814757 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49653000 1872.0995 10321.5673 6861.0975 86.2153 -67774.2526 -653.9515 0.0000 0.0000 21758.0413 -27529.1833 307.5214 -49287.2245 -27349.3964 309.3352 -134.5983 -135.6348 311220.4232 28.7686 29.0072 PRESSURE: 49653500 -177.309 199.089 -13.4816 199.089 39.1793 106.342 -13.4816 106.342 208.723 GPRESSURE: 49653500 -300.855 145.823 4.06748 61.8321 141.308 104.783 172.847 6.00729 277.249 PRESSAVG: 49653500 -10.615 -19.3296 29.4969 -19.3296 40.6458 -60.2549 29.4969 -60.2549 12.3421 GPRESSAVG: 49653500 -10.2024 -20.2928 28.7121 -20.9861 39.9777 -61.4391 30.2064 -60.3433 11.7843 TIMING: 49653500 CPU: 60827.5, 0.00842051/step Wall: 60827.5, 0.00842051/step, 0.810474 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49653500 1909.0933 10324.5029 6870.3052 90.7747 -67801.1298 -537.6340 0.0000 0.0000 22180.0436 -26964.0440 313.4858 -49144.0877 -26791.3750 311.3103 23.5313 39.2341 311720.3656 14.1243 13.8532 PRESSURE: 49654000 -215.997 -377.296 -452.057 -377.296 -84.928 199.231 -452.057 199.231 -634.574 GPRESSURE: 49654000 -206.782 -316.23 -263 -411.099 -169.093 -1.46221 -453.39 277.063 -506.582 PRESSAVG: 49654000 -29.5224 -19.3942 -44.3208 -19.3942 29.8163 -0.838748 -44.3208 -0.838748 6.58105 GPRESSAVG: 49654000 -28.4401 -19.3892 -42.7058 -17.8659 27.2509 -1.13353 -44.2358 -0.637024 6.93349 TIMING: 49654000 CPU: 60831.7, 0.00841439/step Wall: 60831.7, 0.00841439/step, 0.808716 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49654000 1867.2537 10274.3775 6859.0561 75.4905 -67786.8526 -683.7977 0.0000 0.0000 21968.3487 -27426.1238 310.4938 -49394.4724 -27255.5165 310.9535 -311.8330 -294.1520 310328.2365 2.2917 1.9148 LDB: ============= START OF LOAD BALANCING ============== 60836.2 LDB: ============== END OF LOAD BALANCING =============== 60836.2 LDB: =============== DONE WITH MIGRATION ================ 60836.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60836.6 LDB: Largest compute 1282 load 0.041679 is 13.9% of average load 0.300519 LDB: Average compute 0.010269 is 3.4% of average load 0.300519 LDB: TIME 60836.6 LOAD: AVG 0.300519 MAX 0.327564 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 60836.6 LOAD: AVG 0.300519 MAX 0.327564 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 60836.6 LOAD: AVG 0.300519 MAX 0.316911 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 60836.6 LDB: =============== DONE WITH MIGRATION ================ 60836.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49654500 245.69 -58.585 -115.821 -58.585 133.614 -79.6261 -115.821 -79.6261 176.09 GPRESSURE: 49654500 455.901 -3.79577 18.4747 21.6268 109.299 -177.138 -381.578 -93.0079 71.7764 PRESSAVG: 49654500 -60.4388 5.38103 -48.2645 5.38103 57.8812 53.9718 -48.2645 53.9718 -8.6186 GPRESSAVG: 49654500 -61.5372 3.53318 -49.048 5.96873 58.4745 54.8831 -48.6023 54.3229 -9.64624 TIMING: 49654500 CPU: 60836, 0.00844916/step Wall: 60836, 0.00844916/step, 0.810885 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49654500 1856.8179 10319.1240 6885.5383 82.9440 -67824.6114 -610.0897 0.0000 0.0000 21793.0255 -27497.2515 308.0158 -49290.2770 -27332.7754 308.8476 185.1317 212.3256 309679.2924 -3.7254 -4.2363 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 -365.579 299.989 276.39 299.989 1.21525 -135.938 276.39 -135.938 601.528 GPRESSURE: 49655000 -360.114 403.269 345.931 318.634 82.2513 -65.6058 385.427 -62.4035 601.299 PRESSAVG: 49655000 -38.9213 10.2732 -41.4256 10.2732 14.3539 -39.1542 -41.4256 -39.1542 -11.8894 GPRESSAVG: 49655000 -39.392 10.8092 -40.1728 10.8355 13.9181 -40.3298 -43.4494 -39.0518 -12.8277 TIMING: 49655000 CPU: 60840.2, 0.00847337/step Wall: 60840.2, 0.00847337/step, 0.812032 hours remaining, 3888.156250 MB of memory 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 1810.0003 10375.4311 6869.8025 86.3982 -67932.5168 -647.5390 0.0000 0.0000 21907.4317 -27530.9921 309.6328 -49438.4237 -27370.8328 310.1606 79.0550 107.8121 309190.7257 -12.1523 -12.7672 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49655000 PRESSURE: 49655500 -147.237 -252.163 -27.9646 -252.163 -124.775 -77.6336 -27.9646 -77.6336 -524.626 GPRESSURE: 49655500 -218.302 -174.384 -46.3276 -115.602 -31.0746 -236.29 -198.342 -11.8582 -460.985 PRESSAVG: 49655500 -4.62653 5.78886 22.9054 5.78886 -2.86255 -58.4581 22.9054 -58.4581 30.3398 GPRESSAVG: 49655500 -6.46459 4.23942 20.9603 8.62434 -2.77664 -57.3364 22.0618 -59.23 29.9715 TIMING: 49655500 CPU: 60844.4, 0.00847756/step Wall: 60844.4, 0.00847756/step, 0.811255 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49655500 1885.9810 10367.4951 6858.6768 77.2749 -67706.0731 -728.1995 0.0000 0.0000 21841.3555 -27403.4893 308.6989 -49244.8448 -27246.1245 310.3329 -265.5457 -236.7870 310639.8957 7.6169 6.9101 LDB: ============= START OF LOAD BALANCING ============== 60849.8 LDB: ============== END OF LOAD BALANCING =============== 60849.8 LDB: =============== DONE WITH MIGRATION ================ 60849.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60850.1 LDB: Largest compute 1282 load 0.040141 is 13.4% of average load 0.299467 LDB: Average compute 0.010255 is 3.4% of average load 0.299467 LDB: TIME 60850.1 LOAD: AVG 0.299467 MAX 0.321772 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 60850.1 LOAD: AVG 0.299467 MAX 0.321772 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 60850.1 LOAD: AVG 0.299467 MAX 0.315518 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 60850.1 LDB: =============== DONE WITH MIGRATION ================ 60850.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49656000 -37.5569 185.006 254.506 185.006 249.003 -59.5766 254.506 -59.5766 252.606 GPRESSURE: 49656000 217.586 409.181 89.6718 199.989 169.411 142.883 251.952 -399.225 149.366 PRESSAVG: 49656000 -62.1434 26.5818 -45.64 26.5818 52.8579 7.94799 -45.64 7.94799 40.251 GPRESSAVG: 49656000 -59.94 26.4289 -44.0682 27.9906 52.249 8.13672 -45.2687 6.77347 39.587 TIMING: 49656000 CPU: 60848.7, 0.00846508/step Wall: 60848.7, 0.00846508/step, 0.808885 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49656000 1865.1621 10286.3731 6777.3507 93.4415 -67700.7538 -603.8736 0.0000 0.0000 21987.7283 -27294.5716 310.7677 -49282.2999 -27113.0539 310.3052 154.6839 178.7878 309443.6249 10.3218 10.6320 PRESSURE: 49656500 293.192 52.7548 -440.654 52.7548 -82.0309 -251.53 -440.654 -251.53 -481.018 GPRESSURE: 49656500 325.441 -127.508 -329.623 167.425 7.99998 -192.291 -455.041 -431.66 -542.362 PRESSAVG: 49656500 -19.2198 11.96 15.8649 11.96 26.1105 12.5737 15.8649 12.5737 8.95291 GPRESSAVG: 49656500 -18.7822 15.1079 16.598 10.2973 26.9053 14.0824 12.4199 15.4885 8.66565 TIMING: 49656500 CPU: 60852.9, 0.00847881/step Wall: 60852.9, 0.00847881/step, 0.80902 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49656500 1832.4038 10341.0347 6832.7154 80.8491 -67868.2940 -628.5496 0.0000 0.0000 22171.3350 -27238.5056 313.3627 -49409.8406 -27057.0912 311.4865 -89.9525 -69.6404 310472.0727 5.2812 5.5963 PRESSURE: 49657000 -330.656 152.476 -290.01 152.476 -128.529 16.9592 -290.01 16.9592 -5.92341 GPRESSURE: 49657000 -237.081 269.229 -183.689 201.704 -117.553 198.311 -324.761 -186.334 40.5031 PRESSAVG: 49657000 -12.2636 57.3245 47.8486 57.3245 57.9028 -25.409 47.8486 -25.409 12.7385 GPRESSAVG: 49657000 -10.8679 57.1898 44.2396 57.4522 56.7181 -24.6588 48.4496 -26.6279 15.2016 TIMING: 49657000 CPU: 60857.2, 0.00846628/step Wall: 60857.2, 0.00846628/step, 0.806648 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49657000 1876.4447 10412.6083 6802.4391 74.2264 -67868.9551 -656.4900 0.0000 0.0000 21861.5777 -27498.1489 308.9847 -49359.7266 -27328.3661 310.7355 -155.0362 -104.7104 309891.5807 19.4592 20.3506 PRESSURE: 49657500 -743.599 336.858 691.35 336.858 -421.121 -193.615 691.35 -193.615 -1056.52 GPRESSURE: 49657500 -764.44 336.304 570.953 385.139 -396.088 -251.032 525.254 -232.245 -1044.75 PRESSAVG: 49657500 -35.8243 48.1285 46.2275 48.1285 90.4396 -19.8435 46.2275 -19.8435 8.76204 GPRESSAVG: 49657500 -36.4042 49.5769 46.5234 48.0746 88.3884 -22.6841 47.9385 -19.4614 9.15508 TIMING: 49657500 CPU: 60861.4, 0.00843754/step Wall: 60861.4, 0.00843754/step, 0.802738 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49657500 1864.5747 10410.0282 6801.9590 75.3424 -67597.2042 -843.3922 0.0000 0.0000 21824.7200 -27463.9721 308.4638 -49288.6921 -27294.2430 309.2427 -740.4119 -735.0925 310183.5438 21.1258 20.3798 LDB: ============= START OF LOAD BALANCING ============== 60863.3 LDB: ============== END OF LOAD BALANCING =============== 60863.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 60863.3 LDB: ============= START OF LOAD BALANCING ============== 60863.7 LDB: Largest compute 1282 load 0.040792 is 13.6% of average load 0.300309 LDB: Average compute 0.010258 is 3.4% of average load 0.300309 LDB: TIME 60863.7 LOAD: AVG 0.300309 MAX 0.322968 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 60863.7 LOAD: AVG 0.300309 MAX 0.322968 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 60863.7 LOAD: AVG 0.300309 MAX 0.316447 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 60863.7 LDB: =============== DONE WITH MIGRATION ================ 60863.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49658000 -194.572 -77.0989 171.299 -77.0989 -113.653 -539.316 171.299 -539.316 -5.92924 GPRESSURE: 49658000 -138.751 18.7356 24.3437 -19.2142 -214.061 -462.576 59.3309 -391.34 52.1955 PRESSAVG: 49658000 -61.3967 -8.122 13.4083 -8.122 29.7 -30.7729 13.4083 -30.7729 34.0518 GPRESSAVG: 49658000 -59.5784 -7.72556 12.305 -9.12125 28.2763 -31.8272 12.0351 -30.4596 32.2275 TIMING: 49658000 CPU: 60865.6, 0.00845136/step Wall: 60865.6, 0.00845136/step, 0.802879 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49658000 1877.2080 10367.9598 6831.9690 82.7039 -67922.8307 -584.9249 0.0000 0.0000 21947.3089 -27400.6060 310.1964 -49347.9149 -27229.8755 309.3225 -104.7178 -100.2056 309878.8143 0.7850 0.3085 PRESSURE: 49658500 364.184 -28.3464 -254.409 -28.3464 -0.660864 -11.5659 -254.409 -11.5659 31.5824 GPRESSURE: 49658500 250.87 143.413 -142.533 -11.9409 83.0275 -136.248 -327.96 -94.823 82.2086 PRESSAVG: 49658500 4.97056 7.97065 13.3245 7.97065 -52.0455 -42.7813 13.3245 -42.7813 -2.79873 GPRESSAVG: 49658500 3.8818 5.56909 14.2278 8.42851 -50.5466 -42.7879 14.5557 -43.3851 -1.39422 TIMING: 49658500 CPU: 60869.8, 0.00839409/step Wall: 60869.8, 0.00839409/step, 0.796273 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49658500 1817.5384 10370.1474 6817.1381 80.1963 -67740.1185 -845.8934 0.0000 0.0000 22132.1182 -27368.8736 312.8085 -49500.9918 -27189.6313 309.9998 131.7018 138.7020 309453.7258 -16.6246 -16.0197 PRESSURE: 49659000 -359.793 22.492 -383.236 22.492 508.117 -154.218 -383.236 -154.218 -248.723 GPRESSURE: 49659000 -301.4 133.207 -380 -18.0055 577.682 -153.982 -264.416 -0.853773 -339.117 PRESSAVG: 49659000 -46.5117 5.16461 -35.7831 5.16461 -35.3012 -33.9033 -35.7831 -33.9033 -25.176 GPRESSAVG: 49659000 -45.7766 5.73451 -35.6168 5.74433 -37.0851 -31.827 -37.3733 -35.2192 -26.7704 TIMING: 49659000 CPU: 60874, 0.00839481/step Wall: 60874, 0.00839481/step, 0.795175 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49659000 1874.0376 10261.1896 6853.6210 82.2218 -67957.5724 -549.7071 0.0000 0.0000 21929.0189 -27507.1905 309.9379 -49436.2094 -27340.2686 309.7824 -33.4662 -20.9451 310189.6901 -35.6630 -36.5440 LDB: ============= START OF LOAD BALANCING ============== 60876.8 LDB: ============== END OF LOAD BALANCING =============== 60876.8 LDB: =============== DONE WITH MIGRATION ================ 60876.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60877.1 LDB: Largest compute 1282 load 0.043455 is 14.5% of average load 0.299305 LDB: Average compute 0.010256 is 3.4% of average load 0.299305 LDB: TIME 60877.1 LOAD: AVG 0.299305 MAX 0.320039 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 60877.1 LOAD: AVG 0.299305 MAX 0.320039 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 60877.1 LOAD: AVG 0.299305 MAX 0.315562 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 60877.1 LDB: =============== DONE WITH MIGRATION ================ 60877.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49659500 541.257 -29.7287 209.91 -29.7287 514.095 -56.4371 209.91 -56.4371 786.604 GPRESSURE: 49659500 774.572 -173.731 253.466 103.582 358.623 -16.0419 148.756 24.9255 667.547 PRESSAVG: 49659500 12.3964 -20.0414 -11.4829 -20.0414 5.26456 -45.3596 -11.4829 -45.3596 -5.41877 GPRESSAVG: 49659500 11.3473 -19.8684 -10.4242 -20.7241 5.52239 -42.9219 -11.166 -45.8301 -5.43641 TIMING: 49659500 CPU: 60878.2, 0.00843778/step Wall: 60878.2, 0.00843778/step, 0.798074 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49659500 1848.1763 10476.7463 6911.0128 88.7083 -67872.5563 -547.4063 0.0000 0.0000 21770.5854 -27324.7335 307.6987 -49095.3189 -27159.8374 309.2656 613.9855 600.2473 311305.3164 4.0807 3.8111 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 -136.276 316.37 -155.023 316.37 -179.056 120.315 -155.023 120.315 -286.329 GPRESSURE: 49660000 19.6338 219.929 -284.094 228.947 -294.943 118.793 -207.092 -46.4063 -367.804 PRESSAVG: 49660000 -0.565419 42.8865 50.986 42.8865 -16.6464 43.1197 50.986 43.1197 23.6627 GPRESSAVG: 49660000 -1.35364 43.9829 48.7643 41.6886 -14.3301 42.815 52.1251 42.1593 25.3639 TIMING: 49660000 CPU: 60882.4, 0.00846485/step Wall: 60882.4, 0.00846485/step, 0.799458 hours remaining, 3888.156250 MB of memory 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 1966.1983 10492.7525 6808.0212 74.0451 -67858.1913 -512.8507 0.0000 0.0000 21956.0366 -27073.9882 310.3198 -49030.0249 -26899.3297 310.9778 -200.5535 -214.3710 311744.3369 2.1503 3.2267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49660000 PRESSURE: 49660500 189.502 -9.83066 -57.0273 -9.83066 453.658 -177.174 -57.0273 -177.174 117.002 GPRESSURE: 49660500 178.751 -3.45132 -119.073 5.88006 386.805 -143.171 175.549 -320.326 216.662 PRESSAVG: 49660500 9.21303 12.0462 7.88797 12.0462 -12.9983 10.2687 7.88797 10.2687 21.829 GPRESSAVG: 49660500 6.83812 13.2418 6.31843 9.74159 -13.7445 11.3155 6.20746 13.9888 21.0312 TIMING: 49660500 CPU: 60886.7, 0.00846135/step Wall: 60886.7, 0.00846135/step, 0.797952 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49660500 1863.7095 10377.2582 6804.9441 91.8237 -68129.7417 -420.8002 0.0000 0.0000 22104.6830 -27308.1234 312.4207 -49412.8064 -27129.8061 312.0466 253.3876 260.7395 311168.0357 6.0146 4.7083 LDB: ============= START OF LOAD BALANCING ============== 60890.3 LDB: ============== END OF LOAD BALANCING =============== 60890.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 60890.3 LDB: ============= START OF LOAD BALANCING ============== 60890.7 LDB: Largest compute 140 load 0.042004 is 14.0% of average load 0.299517 LDB: Average compute 0.010250 is 3.4% of average load 0.299517 LDB: TIME 60890.7 LOAD: AVG 0.299517 MAX 0.328663 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 60890.7 LOAD: AVG 0.299517 MAX 0.328663 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 60890.7 LOAD: AVG 0.299517 MAX 0.315922 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 60890.7 LDB: =============== DONE WITH MIGRATION ================ 60890.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49661000 -414.469 -28.5167 146.575 -28.5167 -347.729 472.709 146.575 472.709 89.2264 GPRESSURE: 49661000 -401.052 -110.922 121.519 -175.993 -250.825 601.354 252.504 315.007 45.5315 PRESSAVG: 49661000 54.2506 21.0535 40.6146 21.0535 -43.8076 49.8252 40.6146 49.8252 -25.0396 GPRESSAVG: 49661000 53.1122 20.8743 42.4817 21.0588 -43.4489 48.3435 41.1877 50.1135 -24.5346 TIMING: 49661000 CPU: 60890.9, 0.00844009/step Wall: 60890.9, 0.00844009/step, 0.794775 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49661000 1913.4467 10282.5013 6808.6051 86.1230 -67916.8602 -551.7549 0.0000 0.0000 21967.3743 -27410.5647 310.4800 -49377.9390 -27242.3152 310.8455 -224.3239 -202.1152 311245.6287 -4.8655 -4.9571 PRESSURE: 49661500 -932.291 126.521 -134.876 126.521 -535.891 223.74 -134.876 223.74 48.0266 GPRESSURE: 49661500 -786.573 -57.2826 -317.155 65.3237 -641.372 269.983 -86.153 254.913 24.96 PRESSAVG: 49661500 -10.065 -19.5249 -59.7855 -19.5249 21.3251 77.0782 -59.7855 77.0782 -33.1921 GPRESSAVG: 49661500 -8.5144 -20.4904 -60.5424 -18.4033 19.0741 78.9584 -59.9426 75.8861 -31.9264 TIMING: 49661500 CPU: 60895.1, 0.00835434/step Wall: 60895.1, 0.00835434/step, 0.78554 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49661500 1892.7366 10395.0645 6850.3490 87.8135 -67579.9779 -749.7976 0.0000 0.0000 22026.6654 -27077.1464 311.3180 -49103.8119 -26903.5491 311.1542 -473.3851 -467.6617 311347.6574 -7.3107 -7.1223 PRESSURE: 49662000 315.065 234.303 -89.5137 234.303 -56.9551 463.734 -89.5137 463.734 236.085 GPRESSURE: 49662000 260.571 29.2056 -67.7727 32.829 -138.98 405.622 -33.6422 269.282 368.857 PRESSAVG: 49662000 25.7442 13.3581 -56.8303 13.3581 28.268 38.4356 -56.8303 38.4356 -5.02387 GPRESSAVG: 49662000 24.9652 16.1589 -56.9001 12.9158 29.1574 38.3204 -57.0943 38.423 -4.59471 TIMING: 49662000 CPU: 60899.3, 0.00839477/step Wall: 60899.3, 0.00839477/step, 0.788176 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49662000 1871.3694 10404.2238 6849.7903 78.3039 -67704.5296 -691.9822 0.0000 0.0000 21949.7049 -27243.1195 310.2303 -49192.8244 -27075.1672 310.3582 164.7319 163.4825 309711.3949 16.3294 16.5093 LDB: ============= START OF LOAD BALANCING ============== 60903.7 LDB: ============== END OF LOAD BALANCING =============== 60903.7 LDB: =============== DONE WITH MIGRATION ================ 60903.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60904.1 LDB: Largest compute 468 load 0.042245 is 14.1% of average load 0.299279 LDB: Average compute 0.010231 is 3.4% of average load 0.299279 LDB: TIME 60904.1 LOAD: AVG 0.299279 MAX 0.32387 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 60904.1 LOAD: AVG 0.299279 MAX 0.32387 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 60904.1 LOAD: AVG 0.299279 MAX 0.315543 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 60904.1 LDB: =============== DONE WITH MIGRATION ================ 60904.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49662500 -45.9808 254.045 406.25 254.045 407.011 154.524 406.25 154.524 17.209 GPRESSURE: 49662500 59.6411 244.422 193.672 163.813 319.94 99.8375 402.091 25.9072 33.5471 PRESSAVG: 49662500 55.4113 10.1794 -5.5789 10.1794 -38.5827 54.4328 -5.5789 54.4328 -13.9992 GPRESSAVG: 49662500 56.4715 9.10901 -6.14877 9.78549 -39.4244 53.6459 -5.07218 57.1379 -10.7732 TIMING: 49662500 CPU: 60903.5, 0.00839542/step Wall: 60903.5, 0.00839542/step, 0.787071 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49662500 1852.5283 10453.7325 6834.7830 99.1469 -67698.5181 -691.3626 0.0000 0.0000 21790.3854 -27359.3047 307.9785 -49149.6901 -27178.0704 310.3055 126.0797 137.7095 311115.2829 0.9431 2.0913 PRESSURE: 49663000 46.2395 95.4633 -203.335 95.4633 19.3504 252.84 -203.335 252.84 37.8253 GPRESSURE: 49663000 -113.801 118.367 -146.696 79.0069 126.415 296.947 -312.888 47.3663 125.841 PRESSAVG: 49663000 -10.5408 -58.1588 -15.3574 -58.1588 -14.2014 -5.61621 -15.3574 -5.61621 -10.6252 GPRESSAVG: 49663000 -12.7382 -55.1472 -16.7017 -59.0886 -13.4272 -4.13586 -15.7554 -7.59637 -10.9033 TIMING: 49663000 CPU: 60907.7, 0.00846458/step Wall: 60907.7, 0.00846458/step, 0.792379 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49663000 1901.2299 10362.0773 6759.2985 97.7382 -68000.3093 -589.4389 0.0000 0.0000 21928.1864 -27541.2181 309.9261 -49469.4045 -27374.2786 309.6900 34.4717 46.1516 309124.5294 -11.7892 -12.3562 PRESSURE: 49663500 -238.619 139.041 -10.6419 139.041 -111.466 -63.4424 -10.6419 -63.4424 -499.462 GPRESSURE: 49663500 -318.837 77.011 50.82 -82.3445 156.418 89.6099 187.89 73.1206 -660.63 PRESSAVG: 49663500 -47.0742 12.4854 6.86075 12.4854 40.348 -3.9016 6.86075 -3.9016 30.4019 GPRESSAVG: 49663500 -47.3108 12.3222 6.12123 15.2794 40.8734 -5.00838 7.32076 -4.59946 31.5815 TIMING: 49663500 CPU: 60911.9, 0.00845538/step Wall: 60911.9, 0.00845538/step, 0.790343 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49663500 1865.9669 10452.7472 6809.6459 89.1460 -67618.6543 -734.8954 0.0000 0.0000 21761.6485 -27374.3953 307.5723 -49136.0438 -27206.2983 309.6131 -283.1823 -274.3498 310148.4910 7.8919 8.3814 LDB: ============= START OF LOAD BALANCING ============== 60917.3 LDB: ============== END OF LOAD BALANCING =============== 60917.3 LDB: =============== DONE WITH MIGRATION ================ 60917.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60917.6 LDB: Largest compute 140 load 0.043261 is 14.4% of average load 0.300168 LDB: Average compute 0.010277 is 3.4% of average load 0.300168 LDB: TIME 60917.6 LOAD: AVG 0.300168 MAX 0.325278 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 60917.6 LOAD: AVG 0.300168 MAX 0.325278 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 60917.6 LOAD: AVG 0.300168 MAX 0.316061 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 60917.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 60917.7 PRESSURE: 49664000 -373.735 -28.6276 114.051 -28.6276 -41.5306 200.955 114.051 200.955 -54.9125 GPRESSURE: 49664000 -352.977 -28.9598 134.43 152.889 -24.2799 122.677 261.383 303.794 -56.8624 PRESSAVG: 49664000 -7.0342 7.05265 -18.2718 7.05265 21.2691 26.0365 -18.2718 26.0365 -2.81041 GPRESSAVG: 49664000 -6.22382 8.91099 -18.7268 5.17823 22.1253 25.4651 -17.0802 26.8404 -2.23992 TIMING: 49664000 CPU: 60916.2, 0.00852251/step Wall: 60916.2, 0.00852251/step, 0.795434 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49664000 1867.6455 10425.8625 6820.9119 87.8141 -67822.7156 -641.8250 0.0000 0.0000 21958.6443 -27303.6625 310.3566 -49262.3067 -27133.2434 309.7308 -156.7260 -144.7064 310467.3943 3.8082 4.5538 PRESSURE: 49664500 -398.393 -102.263 530.858 -102.263 -65.8214 -376.156 530.858 -376.156 -122.746 GPRESSURE: 49664500 -279.995 -179.287 465.856 -105.892 -4.75988 -233.397 539.34 -323.66 -323.26 PRESSAVG: 49664500 -59.292 -35.9572 14.084 -35.9572 -3.66963 7.58999 14.084 7.58999 7.86866 GPRESSAVG: 49664500 -59.8866 -37.37 14.9645 -36.9765 -3.55379 7.63262 15.7983 4.53297 6.05605 TIMING: 49664500 CPU: 60920.4, 0.00832647/step Wall: 60920.4, 0.00832647/step, 0.775981 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49664500 1892.5665 10339.3010 6788.8301 86.1070 -67622.9568 -582.3166 0.0000 0.0000 21905.5711 -27192.8977 309.6065 -49098.4688 -27011.9415 310.8187 -195.6535 -202.6717 311751.6813 -18.3643 -19.1281 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: 49665000 -418.301 21.4251 -72.733 21.4251 228.749 -201.954 -72.733 -201.954 -50.5905 GPRESSURE: 49665000 -321.47 361.445 -52.3069 9.29973 320.114 -210.293 278.063 -167.851 -134.362 PRESSAVG: 49665000 -18.1043 13.6046 35.9419 13.6046 57.5942 -8.78931 35.9419 -8.78931 -17.7805 GPRESSAVG: 49665000 -17.9058 12.7144 36.538 14.5533 59.4995 -7.28127 36.021 -8.72482 -18.3619 TIMING: 49665000 CPU: 60924.5, 0.00838357/step Wall: 60924.5, 0.00838357/step, 0.780137 hours remaining, 3888.156250 MB of memory 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 1835.8951 10403.4343 6877.0245 82.5834 -68036.2363 -451.7510 0.0000 0.0000 21826.3706 -27462.6796 308.4871 -49289.0501 -27295.2676 310.4178 -80.0477 -45.2397 309954.2349 7.2365 7.7439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49665000 PRESSURE: 49665500 580.257 -117.646 7.24841 -117.646 133.562 -348.994 7.24841 -348.994 -340.339 GPRESSURE: 49665500 526.172 -105.35 -119.49 -11.4281 209.025 -189.943 -201.632 -363.614 -304.252 PRESSAVG: 49665500 -56.5278 -22.5106 9.69463 -22.5106 51.9768 -60.149 9.69463 -60.149 -1.27013 GPRESSAVG: 49665500 -56.9448 -23.4061 9.4444 -22.3717 51.2998 -62.3174 10.5742 -61.6366 -1.8609 TIMING: 49665500 CPU: 60928.7, 0.00839593/step Wall: 60928.7, 0.00839593/step, 0.780122 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49665500 1864.7506 10396.5979 6831.5096 70.1401 -67999.1692 -580.8783 0.0000 0.0000 22189.0998 -27227.9495 313.6138 -49417.0493 -27062.5031 309.8952 124.4935 143.6483 310249.0334 -1.9404 -2.5019 LDB: ============= START OF LOAD BALANCING ============== 60930.7 LDB: ============== END OF LOAD BALANCING =============== 60930.7 LDB: =============== DONE WITH MIGRATION ================ 60930.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60931 LDB: Largest compute 98 load 0.040548 is 13.5% of average load 0.299944 LDB: Average compute 0.010265 is 3.4% of average load 0.299944 LDB: TIME 60931 LOAD: AVG 0.299944 MAX 0.318244 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 60931 LOAD: AVG 0.299944 MAX 0.318244 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 60931 LOAD: AVG 0.299944 MAX 0.316303 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 60931.1 LDB: =============== DONE WITH MIGRATION ================ 60931.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49666000 79.0997 -1.0269 273.628 -1.0269 -121.082 218.539 273.628 218.539 -308.339 GPRESSURE: 49666000 -58.7112 -63.646 283.938 51.7999 62.0162 188.383 239.174 141.164 -253.944 PRESSAVG: 49666000 43.3642 -44.28 -10.2802 -44.28 -61.3583 -25.7841 -10.2802 -25.7841 -40.4677 GPRESSAVG: 49666000 44.5054 -43.4559 -12.0385 -43.5842 -60.2557 -26.0301 -8.22797 -24.7883 -39.388 TIMING: 49666000 CPU: 60932.9, 0.00839873/step Wall: 60932.9, 0.00839873/step, 0.779216 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49666000 1855.8907 10225.4066 6768.6630 82.1503 -67914.7444 -529.1382 0.0000 0.0000 21998.1771 -27513.5948 310.9154 -49511.7719 -27337.3516 309.9593 -116.7737 -83.5464 310980.8940 -19.4873 -18.3795 PRESSURE: 49666500 115.572 -355.86 3.16322 -355.86 247.957 -25.112 3.16322 -25.112 423.03 GPRESSURE: 49666500 16.3939 -307.455 -96.7586 -299.34 351.339 -88.8913 35.695 -218.326 409.07 PRESSAVG: 49666500 -6.17138 -0.00384319 26.1617 -0.00384316 17.6201 67.1999 26.1617 67.1999 3.92059 GPRESSAVG: 49666500 -5.73505 -2.89175 27.7855 -1.44205 17.2755 66.1913 26.2383 66.3341 2.54647 TIMING: 49666500 CPU: 60937.1, 0.00839223/step Wall: 60937.1, 0.00839223/step, 0.777447 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49666500 1850.2938 10399.4740 6837.2841 89.5182 -67642.3737 -632.5738 0.0000 0.0000 21876.0722 -27222.3052 309.1896 -49098.3774 -27055.1887 309.8054 262.1862 258.9342 310589.4565 5.1231 4.6956 PRESSURE: 49667000 322.204 503.122 -57.1706 503.122 8.43833 -49.5935 -57.1706 -49.5935 96.8667 GPRESSURE: 49667000 419.714 268.705 42.1017 466.556 -64.4016 -32.1426 -211.977 -84.9394 138.721 PRESSAVG: 49667000 -32.9886 -41.6791 6.38421 -41.6791 86.7302 -39.3195 6.38421 -39.3195 10.295 GPRESSAVG: 49667000 -34.3545 -41.3403 5.72901 -41.1956 86.308 -37.5941 6.77303 -40.371 12.5273 TIMING: 49667000 CPU: 60941.3, 0.00834003/step Wall: 60941.3, 0.00834003/step, 0.771453 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49667000 1845.9449 10460.1616 6857.3626 95.8980 -67724.7945 -573.1885 0.0000 0.0000 21899.6295 -27138.9865 309.5225 -49038.6160 -26969.3442 311.3110 142.5031 164.6778 310705.6550 21.3455 21.4936 LDB: ============= START OF LOAD BALANCING ============== 60944.1 LDB: ============== END OF LOAD BALANCING =============== 60944.1 LDB: =============== DONE WITH MIGRATION ================ 60944.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60944.4 LDB: Largest compute 1282 load 0.040712 is 13.6% of average load 0.299801 LDB: Average compute 0.010225 is 3.4% of average load 0.299801 LDB: TIME 60944.5 LOAD: AVG 0.299801 MAX 0.323675 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 60944.5 LOAD: AVG 0.299801 MAX 0.323675 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 60944.5 LOAD: AVG 0.299801 MAX 0.316275 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 60944.5 LDB: =============== DONE WITH MIGRATION ================ 60944.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49667500 285.721 242.882 208.86 242.882 -668.529 106.16 208.86 106.16 27.4419 GPRESSURE: 49667500 335.794 285.428 77.8983 380.749 -620.346 66.2943 256.376 8.27979 32.0551 PRESSAVG: 49667500 26.4602 11.4449 -28.2527 11.4449 -29.811 -39.6977 -28.2527 -39.6977 12.8348 GPRESSAVG: 49667500 26.7569 10.2524 -30.0802 11.5868 -28.8776 -41.0838 -27.5395 -38.4117 13.3286 TIMING: 49667500 CPU: 60945.5, 0.00840262/step Wall: 60945.5, 0.00840262/step, 0.776075 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49667500 1844.7436 10449.8105 6825.7051 87.6572 -67894.8363 -460.5891 0.0000 0.0000 22051.4185 -27096.0905 311.6679 -49147.5090 -26933.7407 310.1507 -118.4556 -84.1656 312283.2368 3.1613 3.7360 PRESSURE: 49668000 -162.114 -65.115 183.744 -65.115 576.296 71.3214 183.744 71.3214 132.569 GPRESSURE: 49668000 32.1583 -30.9291 110.55 130.861 465.334 147.542 120.136 -51.9537 155.565 PRESSAVG: 49668000 18.8681 83.8482 70.2339 83.8482 -55.5615 -20.431 70.2339 -20.431 5.92097 GPRESSAVG: 49668000 19.9595 82.7449 73.7375 87.1846 -55.0742 -21.2063 68.4228 -17.7453 6.75586 TIMING: 49668000 CPU: 60949.7, 0.00835956/step Wall: 60949.7, 0.00835956/step, 0.770938 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49668000 1852.6288 10229.5258 6803.7523 89.4261 -67849.9388 -499.4750 0.0000 0.0000 22194.4867 -27179.5940 313.6899 -49374.0807 -26999.7839 311.0016 182.2502 217.6856 311332.9435 -10.2575 -9.4529 PRESSURE: 49668500 710.434 53.3059 168.8 53.3059 -293.114 407.36 168.8 407.36 -506.048 GPRESSURE: 49668500 647.811 -58.2504 144.666 9.92363 -200.841 430.538 134.966 378.27 -432.885 PRESSAVG: 49668500 12.2577 -22.6529 101.198 -22.6529 10.6309 -59.6354 101.198 -59.6354 18.652 GPRESSAVG: 49668500 10.6182 -22.4184 99.3905 -23.7046 10.8874 -58.2244 103.096 -60.305 20.6846 TIMING: 49668500 CPU: 60953.9, 0.00836476/step Wall: 60953.9, 0.00836476/step, 0.770255 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49668500 1929.5484 10495.8535 6785.7229 95.1871 -67772.1729 -573.8048 0.0000 0.0000 22028.0179 -27011.6480 311.3371 -49039.6659 -26845.7671 310.6955 -29.5757 4.6949 309596.4786 13.8468 14.0634 LDB: ============= START OF LOAD BALANCING ============== 60957.5 LDB: ============== END OF LOAD BALANCING =============== 60957.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 60957.5 LDB: ============= START OF LOAD BALANCING ============== 60957.9 LDB: Largest compute 1282 load 0.042224 is 14.1% of average load 0.298709 LDB: Average compute 0.010250 is 3.4% of average load 0.298709 LDB: TIME 60957.9 LOAD: AVG 0.298709 MAX 0.318876 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 60957.9 LOAD: AVG 0.298709 MAX 0.318876 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 60957.9 LOAD: AVG 0.298709 MAX 0.314924 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 60957.9 LDB: =============== DONE WITH MIGRATION ================ 60957.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49669000 -171.516 -8.85913 189.231 -8.85913 -7.41868 -280.254 189.231 -280.254 -410.725 GPRESSURE: 49669000 -90.9874 26.8441 125.709 -103.058 -20.9355 -323.544 84.1588 -280.085 -441.033 PRESSAVG: 49669000 -49.6171 -31.1405 -2.72261 -31.1405 22.6791 1.90404 -2.72261 1.90404 -11.1853 GPRESSAVG: 49669000 -50.113 -31.6866 -2.21219 -32.8249 21.5712 2.94225 -2.63921 4.33005 -10.7719 TIMING: 49669000 CPU: 60958.1, 0.00844119/step Wall: 60958.1, 0.00844119/step, 0.776121 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49669000 1954.1105 10323.4892 6840.0487 78.1752 -67796.2595 -629.2162 0.0000 0.0000 21859.5508 -27370.1014 308.9561 -49229.6522 -27197.2267 311.0890 -196.5530 -184.3186 310710.9017 -12.7077 -13.1046 PRESSURE: 49669500 -150.84 332.411 -205.473 332.411 -116.963 -187.21 -205.473 -187.21 142.91 GPRESSURE: 49669500 8.70894 353.306 -70.5876 264.111 18.858 59.4343 -174.582 -22.038 -71.254 PRESSAVG: 49669500 -29.2757 -9.62352 75.9484 -9.62352 -5.56704 -27.9919 75.9484 -27.9919 -0.856352 GPRESSAVG: 49669500 -30.4952 -8.06437 74.5717 -9.54389 -4.45979 -27.1338 77.8632 -30.0436 -1.32311 TIMING: 49669500 CPU: 60962.3, 0.00840919/step Wall: 60962.3, 0.00840919/step, 0.77201 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49669500 1871.6896 10391.9204 6796.8291 79.2413 -67358.9161 -855.1404 0.0000 0.0000 22016.1816 -27058.1946 311.1698 -49074.3762 -26879.0202 310.4922 -41.6309 -14.5624 312446.1877 -11.8997 -12.0927 WRITING COORDINATES TO DCD FILE AT STEP 49670000 WRITING COORDINATES TO RESTART FILE AT STEP 49670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49670000 474.597 272.042 237.082 272.042 510.462 145.673 237.082 145.673 127.918 GPRESSURE: 49670000 367.044 180.469 303.238 171.873 558.496 61.7694 117.853 7.21024 220.834 PRESSAVG: 49670000 49.3929 -11.0935 -54.395 -11.0935 -5.92012 -57.2592 -54.395 -57.2592 -21.128 GPRESSAVG: 49670000 48.189 -11.334 -52.3913 -11.2223 -6.29853 -57.9121 -56.2386 -59.993 -19.2186 TIMING: 49670000 CPU: 60966.5, 0.00837739/step Wall: 60966.5, 0.00837739/step, 0.767928 hours remaining, 3888.156250 MB of memory 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 1836.5925 10283.6748 6855.4416 91.8043 -67447.5520 -862.9373 0.0000 0.0000 22026.5051 -27216.4710 311.3157 -49242.9761 -27041.5053 310.8390 370.9923 382.1247 311282.8353 7.4483 7.5573 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49670000 LDB: ============= START OF LOAD BALANCING ============== 60971 LDB: ============== END OF LOAD BALANCING =============== 60971 LDB: =============== DONE WITH MIGRATION ================ 60971 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60971.3 LDB: Largest compute 1282 load 0.043851 is 14.7% of average load 0.299197 LDB: Average compute 0.010233 is 3.4% of average load 0.299197 LDB: TIME 60971.3 LOAD: AVG 0.299197 MAX 0.31943 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 60971.3 LOAD: AVG 0.299197 MAX 0.31943 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 60971.3 LOAD: AVG 0.299197 MAX 0.315083 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 60971.3 LDB: =============== DONE WITH MIGRATION ================ 60971.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49670500 -80.6724 -311.943 8.33144 -311.943 152.833 -49.4437 8.33144 -49.4437 532.912 GPRESSURE: 49670500 -38.9194 -191.074 139.857 -213.693 225.267 -14.7802 -88.3091 5.89822 516.417 PRESSAVG: 49670500 9.64561 -59.813 2.18459 -59.813 6.01705 -40.2657 2.18459 -40.2657 -13.9551 GPRESSAVG: 49670500 9.24751 -62.1371 2.88336 -55.9483 6.20628 -41.8145 2.31774 -38.6404 -12.5786 TIMING: 49670500 CPU: 60970.7, 0.00838137/step Wall: 60970.7, 0.00838137/step, 0.767129 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49670500 1800.9478 10325.5534 6793.8030 81.6315 -67782.4353 -633.2116 0.0000 0.0000 21979.7233 -27433.9880 310.6545 -49413.7113 -27253.6366 310.2906 201.6907 234.2550 310174.2366 0.5692 0.9584 PRESSURE: 49671000 138.823 147.268 -171.071 147.268 536.741 174.052 -171.071 174.052 -231.514 GPRESSURE: 49671000 301.125 283.606 -227.103 -5.2816 188.456 123.308 -370.936 29.5008 -47.2888 PRESSAVG: 49671000 13.8296 36.1835 -20.8568 36.1835 30.7861 43.1214 -20.8568 43.1214 -16.8613 GPRESSAVG: 49671000 14.1937 36.3942 -18.795 35.6576 28.8583 41.7013 -20.0867 44.4804 -16.7181 TIMING: 49671000 CPU: 60974.9, 0.00841952/step Wall: 60974.9, 0.00841952/step, 0.769451 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49671000 1850.4730 10388.1773 6751.2126 74.0100 -67760.8067 -595.2154 0.0000 0.0000 22209.1460 -27083.0032 313.8971 -49292.1492 -26910.8357 310.7339 148.0164 147.4307 309670.5040 9.2515 8.7780 PRESSURE: 49671500 -789.328 -155.126 -28.8119 -155.126 -483.531 226.669 -28.8119 226.669 -437.822 GPRESSURE: 49671500 -800.466 -58.3458 24.6766 -96.8417 -373.452 215.417 71.7018 240.662 -516.399 PRESSAVG: 49671500 26.6081 -28.1745 -2.83537 -28.1745 -6.47906 21.8391 -2.83537 21.8391 -1.79312 GPRESSAVG: 49671500 27.4783 -28.4728 -2.24943 -27.3012 -7.50089 23.3266 -2.46116 20.5822 -2.59171 TIMING: 49671500 CPU: 60979.1, 0.00837507/step Wall: 60979.1, 0.00837507/step, 0.764225 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49671500 1889.3849 10262.0766 6762.8159 95.5792 -67204.8411 -935.8030 0.0000 0.0000 22116.9319 -27013.8555 312.5938 -49130.7874 -26831.0605 311.0117 -570.2271 -563.4391 312136.9508 6.1120 5.7952 LDB: ============= START OF LOAD BALANCING ============== 60984.4 LDB: ============== END OF LOAD BALANCING =============== 60984.4 LDB: =============== DONE WITH MIGRATION ================ 60984.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60984.7 LDB: Largest compute 98 load 0.042470 is 14.2% of average load 0.299358 LDB: Average compute 0.010259 is 3.4% of average load 0.299358 LDB: TIME 60984.7 LOAD: AVG 0.299358 MAX 0.32555 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 60984.7 LOAD: AVG 0.299358 MAX 0.32555 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 60984.7 LOAD: AVG 0.299358 MAX 0.315621 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 60984.7 LDB: =============== DONE WITH MIGRATION ================ 60984.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49672000 113.39 -85.389 250.268 -85.389 45.6804 -32.5466 250.268 -32.5466 1039.55 GPRESSURE: 49672000 291.785 68.6269 127.173 -71.6017 -1.18187 -62.1692 231.567 -56.1397 1030.73 PRESSAVG: 49672000 -4.64639 28.2404 35.9997 28.2404 11.0953 5.28081 35.9997 5.28081 2.48247 GPRESSAVG: 49672000 -5.57874 29.2679 35.9892 28.9591 10.9337 4.23909 35.8129 6.33321 3.71658 TIMING: 49672000 CPU: 60983.3, 0.0084274/step Wall: 60983.3, 0.0084274/step, 0.76783 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49672000 1888.2787 10297.0338 6804.1992 90.2219 -67464.8703 -592.4345 0.0000 0.0000 21964.9970 -27012.5741 310.4464 -48977.5712 -26842.2441 311.3608 399.5393 440.4439 309889.6420 2.9771 3.0238 PRESSURE: 49672500 153.744 -222.228 -232.675 -222.228 105.36 30.9299 -232.675 30.9299 115.187 GPRESSURE: 49672500 198.753 -275.601 -266.121 -325.422 136.187 20.9396 -373.323 11.0851 83.4852 PRESSAVG: 49672500 -21.9295 -28.2357 -10.7849 -28.2357 51.613 37.6008 -10.7849 37.6008 -1.82326 GPRESSAVG: 49672500 -23.2526 -28.1089 -11.4568 -28.709 52.6649 36.0756 -11.4091 37.6476 -1.26225 TIMING: 49672500 CPU: 60987.5, 0.00839285/step Wall: 60987.5, 0.00839285/step, 0.763516 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49672500 1947.8560 10319.1486 6822.2782 78.3984 -67465.2700 -682.4337 0.0000 0.0000 21951.2782 -27028.7444 310.2525 -48980.0226 -26854.4502 311.5702 124.7636 139.4751 310689.0722 9.2867 9.3834 PRESSURE: 49673000 -406.484 -346.461 -80.2319 -346.461 259.991 300.285 -80.2319 300.285 313.572 GPRESSURE: 49673000 -248.248 -100.886 36.1436 -263.824 287.804 325.281 16.8787 157.512 239.854 PRESSAVG: 49673000 19.9122 -47.1829 24.177 -47.1829 -8.65357 -69.66 24.177 -69.66 43.7501 GPRESSAVG: 49673000 19.4186 -47.0486 23.6431 -46.4483 -7.90675 -69.999 24.1133 -71.6749 41.7935 TIMING: 49673000 CPU: 60991.7, 0.00847181/step Wall: 60991.7, 0.00847181/step, 0.769523 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49673000 1869.0479 10346.7220 6826.9380 80.2780 -67894.2875 -495.7468 0.0000 0.0000 21875.5762 -27391.4723 309.1826 -49267.0485 -27217.7474 310.7778 55.6928 93.1366 310590.7650 18.3362 17.7684 PRESSURE: 49673500 823.559 -320.102 -87.0579 -320.102 36.3614 182.628 -87.0579 182.628 374.15 GPRESSURE: 49673500 845.496 -282.166 24.9024 -411.007 200.039 94.1904 83.6353 -57.5874 234.547 PRESSAVG: 49673500 7.18336 -46.8217 12.4421 -46.8217 -1.9814 12.9564 12.4421 12.9564 -31.117 GPRESSAVG: 49673500 7.81318 -45.5676 15.0237 -47.6345 -1.05451 12.5442 10.31 13.2227 -29.5613 TIMING: 49673500 CPU: 60995.9, 0.00843979/step Wall: 60995.9, 0.00843979/step, 0.765442 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49673500 1827.3845 10491.0992 6804.2465 80.0946 -67661.1123 -605.9612 0.0000 0.0000 21940.5544 -27123.6942 310.1009 -49064.2486 -26943.6870 310.2354 411.3571 426.6939 310900.4973 -8.6384 -7.6009 LDB: ============= START OF LOAD BALANCING ============== 60997.9 LDB: ============== END OF LOAD BALANCING =============== 60997.9 LDB: =============== DONE WITH MIGRATION ================ 60997.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60998.2 LDB: Largest compute 1106 load 0.042951 is 14.3% of average load 0.300822 LDB: Average compute 0.010280 is 3.4% of average load 0.300822 LDB: TIME 60998.2 LOAD: AVG 0.300822 MAX 0.323798 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 60998.3 LOAD: AVG 0.300822 MAX 0.323798 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 60998.3 LOAD: AVG 0.300822 MAX 0.317203 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 60998.3 LDB: =============== DONE WITH MIGRATION ================ 60998.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49674000 -37.0842 40.7205 4.51622 40.7205 224.231 31.6041 4.51622 31.6041 640.24 GPRESSURE: 49674000 181.671 -91.1921 -59.5813 2.61019 207.708 -1.91756 -102.558 19.5715 504.622 PRESSAVG: 49674000 -80.2883 -101.977 -49.4228 -101.977 27.3382 -10.4704 -49.4228 -10.4704 17.3485 GPRESSAVG: 49674000 -80.3668 -104.358 -50.0703 -101.336 26.0246 -11.6546 -49.6741 -9.19012 18.6018 TIMING: 49674000 CPU: 61000.1, 0.00842243/step Wall: 61000.1, 0.00842243/step, 0.762697 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49674000 1851.0705 10428.3598 6807.9700 77.5950 -67751.6654 -558.5725 0.0000 0.0000 22103.1733 -27042.0694 312.3994 -49145.2426 -26861.5850 312.1536 275.7954 298.0002 311139.1634 -11.8672 -11.9135 PRESSURE: 49674500 72.9255 -44.142 -292.412 -44.142 663.152 -209.998 -292.412 -209.998 375.521 GPRESSURE: 49674500 66.8513 -62.2293 -274.138 -244.713 712.141 -109.021 -212.981 -42.7972 392.492 PRESSAVG: 49674500 -69.797 -88.4333 26.8483 -88.4333 86.4476 -6.55767 26.8483 -6.55767 5.91232 GPRESSAVG: 49674500 -71.2677 -88.8521 27.5594 -85.4207 88.1689 -7.35744 26.8853 -3.94293 5.20829 TIMING: 49674500 CPU: 61004.4, 0.00841924/step Wall: 61004.4, 0.00841924/step, 0.761239 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49674500 1867.4643 10366.5093 6841.4808 91.5108 -68203.9169 -484.9466 0.0000 0.0000 22138.7658 -27383.1325 312.9024 -49521.8983 -27200.2440 311.3552 370.5329 390.4948 308432.5922 7.5210 7.3698 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: 49675000 569.781 -218.815 290.541 -218.815 535.409 266.446 290.541 266.446 238.757 GPRESSURE: 49675000 727.991 -174.796 316.286 -25.9936 423.693 108.092 115.577 450.59 215.636 PRESSAVG: 49675000 10.6454 10.6247 53.3081 10.6247 5.22147 42.4875 53.3081 42.4875 -1.99171 GPRESSAVG: 49675000 10.3314 10.7056 52.5951 8.21297 5.97889 42.1722 55.0655 44.1191 0.384405 TIMING: 49675000 CPU: 61008.6, 0.00842867/step Wall: 61008.6, 0.00842868/step, 0.760922 hours remaining, 3888.156250 MB of memory 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 1829.3338 10420.3774 6806.7018 88.1832 -67917.0361 -585.0919 0.0000 0.0000 22003.4271 -27354.1047 310.9896 -49357.5318 -27187.8345 310.3715 447.9824 455.7732 309609.0620 4.6250 5.5649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49675000 LDB: ============= START OF LOAD BALANCING ============== 61011.4 LDB: ============== END OF LOAD BALANCING =============== 61011.4 LDB: =============== DONE WITH MIGRATION ================ 61011.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61011.7 LDB: Largest compute 140 load 0.042777 is 14.2% of average load 0.300219 LDB: Average compute 0.010255 is 3.4% of average load 0.300219 LDB: TIME 61011.7 LOAD: AVG 0.300219 MAX 0.32135 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 61011.7 LOAD: AVG 0.300219 MAX 0.32135 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 61011.7 LOAD: AVG 0.300219 MAX 0.316682 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 61011.7 LDB: =============== DONE WITH MIGRATION ================ 61011.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49675500 -140.959 -161.521 -33.3072 -161.521 20.2198 -76.3833 -33.3072 -76.3833 107.412 GPRESSURE: 49675500 -0.287559 -175.904 -150.461 -204.763 41.9885 -167.205 42.1566 103.085 11.6781 PRESSAVG: 49675500 -101.573 -86.1801 19.1779 -86.1801 62.8825 -65.4167 19.1779 -65.4167 -1.36695 GPRESSAVG: 49675500 -99.592 -84.7959 18.3049 -82.5444 63.3782 -62.428 18.3961 -65.4433 -4.68793 TIMING: 49675500 CPU: 61012.8, 0.00847257/step Wall: 61012.8, 0.00847257/step, 0.763708 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49675500 1830.2297 10443.7257 6828.3067 80.9524 -67698.7666 -618.3762 0.0000 0.0000 22035.4653 -27098.4630 311.4424 -49133.9283 -26921.5377 311.7503 -4.4423 17.7930 310918.0494 -13.3524 -13.6339 PRESSURE: 49676000 -772.979 -346.947 61.4509 -346.947 -934.046 -297.951 61.4509 -297.951 -435.118 GPRESSURE: 49676000 -718.125 -83.8347 50.9462 -340.005 -708.264 -79.3418 2.72953 -277.536 -645.856 PRESSAVG: 49676000 31.6844 -0.119393 17.0916 -0.119392 -22.9945 -5.88196 17.0916 -5.88196 4.42546 GPRESSAVG: 49676000 31.3294 -1.36751 17.8323 -2.34867 -23.0952 -5.45435 16.8504 -4.05037 3.99348 TIMING: 49676000 CPU: 61017, 0.00846297/step Wall: 61017, 0.00846298/step, 0.761668 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49676000 1927.2168 10217.2503 6812.0538 88.1495 -67722.7476 -753.6067 0.0000 0.0000 22082.6768 -27349.0071 312.1097 -49431.6839 -27167.7090 311.6398 -714.0474 -690.7482 311216.9108 4.3718 4.0759 PRESSURE: 49676500 -312.378 330.671 -98.1204 330.671 51.2583 -127.636 -98.1204 -127.636 -54.6151 GPRESSURE: 49676500 -234.951 301.381 -27.1554 70.4588 125.449 -281.677 -64.5347 34.8355 -143.211 PRESSAVG: 49676500 6.04958 -36.1914 -30.2869 -36.1914 -12.805 -97.5276 -30.2869 -97.5276 28.2084 GPRESSAVG: 49676500 4.12946 -35.884 -31.8226 -37.2097 -11.2556 -98.5083 -30.0512 -97.5739 28.1468 TIMING: 49676500 CPU: 61021.2, 0.00840462/step Wall: 61021.2, 0.00840462/step, 0.755248 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49676500 1844.2870 10428.1435 6815.5076 90.3206 -67864.4878 -504.8891 0.0000 0.0000 22056.3063 -27134.8119 311.7369 -49191.1181 -26971.7120 310.8812 -105.2449 -84.2377 310690.1814 7.1510 7.0069 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 ============== 61025.2 LDB: Largest compute 3237 load 0.041594 is 13.9% of average load 0.299644 LDB: Average compute 0.010260 is 3.4% of average load 0.299644 LDB: TIME 61025.2 LOAD: AVG 0.299644 MAX 0.320179 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 61025.2 LOAD: AVG 0.299644 MAX 0.320179 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 61025.2 LOAD: AVG 0.299644 MAX 0.315695 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 61025.2 LDB: =============== DONE WITH MIGRATION ================ 61025.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49677000 -62.4619 -86.5808 -366.793 -86.5808 -828.913 10.4054 -366.793 10.4054 263.882 GPRESSURE: 49677000 -64.2308 -70.0467 -345.422 -106.189 -853.698 28.8611 -376.823 26.0408 271.117 PRESSAVG: 49677000 -53.5909 -31.9867 4.87247 -31.9867 45.8727 3.07746 4.87247 3.07746 -52.6622 GPRESSAVG: 49677000 -54.3136 -34.1879 7.24578 -32.4522 46.1377 2.59015 5.08122 4.04263 -53.5304 TIMING: 49677000 CPU: 61025.4, 0.00840911/step Wall: 61025.4, 0.00840911/step, 0.754484 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49677000 1894.5010 10296.9939 6773.4729 79.5635 -67758.4496 -642.1949 0.0000 0.0000 22051.9851 -27304.1281 311.6759 -49356.1131 -27135.8782 311.2945 -209.1643 -215.6039 310101.7683 -20.1268 -20.5687 PRESSURE: 49677500 400.719 -136.152 -372.87 -136.152 863.462 276.877 -372.87 276.877 0.546118 GPRESSURE: 49677500 437.446 -159.212 -114.85 -263.438 813.309 177.351 -210.026 175.654 63.7514 PRESSAVG: 49677500 -16.6634 69.1662 17.2421 69.1662 61.9498 -19.2765 17.2421 -19.2765 -20.6952 GPRESSAVG: 49677500 -19.2719 68.0843 17.4585 67.4458 61.5768 -20.6042 18.7013 -19.0966 -22.032 TIMING: 49677500 CPU: 61029.7, 0.00845938/step Wall: 61029.7, 0.00845938/step, 0.757819 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49677500 1875.5202 10337.4804 6775.0807 79.6418 -68098.4283 -341.4121 0.0000 0.0000 22043.0489 -27329.0684 311.5496 -49372.1174 -27158.5558 310.6659 421.5754 438.1686 309839.4503 8.1971 6.7576 PRESSURE: 49678000 430.113 -26.1117 -231.301 -26.1117 17.5506 -262.313 -231.301 -262.313 -69.7342 GPRESSURE: 49678000 385.96 -138.991 -430.816 264.594 39.628 -263.411 -31.5332 -184.284 88.3621 PRESSAVG: 49678000 13.1768 -71.8851 -2.05562 -71.8851 19.5426 -49.5612 -2.05562 -49.5612 -25.4869 GPRESSAVG: 49678000 12.1386 -72.8532 0.37908 -71.2315 18.9593 -48.861 0.497904 -48.4617 -26.3818 TIMING: 49678000 CPU: 61033.9, 0.00843835/step Wall: 61033.9, 0.00843835/step, 0.754764 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49678000 1871.3896 10277.3758 6756.7864 81.5414 -67690.3527 -540.6094 0.0000 0.0000 22033.8091 -27210.0599 311.4190 -49243.8690 -27038.2552 311.8594 125.9764 171.3165 311694.0438 2.4108 1.5720 LDB: ============= START OF LOAD BALANCING ============== 61038.4 LDB: ============== END OF LOAD BALANCING =============== 61038.4 LDB: =============== DONE WITH MIGRATION ================ 61038.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61038.7 LDB: Largest compute 1282 load 0.044233 is 14.8% of average load 0.298758 LDB: Average compute 0.010208 is 3.4% of average load 0.298758 LDB: TIME 61038.7 LOAD: AVG 0.298758 MAX 0.327408 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 61038.7 LOAD: AVG 0.298758 MAX 0.327408 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 61038.7 LOAD: AVG 0.298758 MAX 0.314467 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 61038.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 61038.7 PRESSURE: 49678500 199.449 51.5846 -27.1498 51.5846 -129.525 -499.805 -27.1498 -499.805 77.7583 GPRESSURE: 49678500 204.669 -7.73558 -86.3512 2.55029 53.026 -563.578 45.1353 -302.738 15.3221 PRESSAVG: 49678500 40.9936 -53.26 24.8177 -53.26 -0.913648 -27.6781 24.8177 -27.6781 2.98427 GPRESSAVG: 49678500 41.317 -54.4534 21.9747 -50.6968 0.769005 -29.7795 26.7271 -27.8744 1.06138 TIMING: 49678500 CPU: 61038.1, 0.00845549/step Wall: 61038.1, 0.00845549/step, 0.755123 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49678500 1883.2194 10364.1688 6793.3655 85.7855 -67881.9113 -330.7966 0.0000 0.0000 22095.4317 -26990.7371 312.2899 -49086.1688 -26822.0892 311.0564 49.2277 91.0058 311835.8535 14.3548 14.3824 PRESSURE: 49679000 116.428 14.7217 -110.414 14.7217 67.4618 39.0447 -110.414 39.0447 99.3486 GPRESSURE: 49679000 201.823 -214.333 -86.59 77.1619 13.1443 39.5539 -140.132 -202.267 74.8322 PRESSAVG: 49679000 -3.63277 31.8049 46.9738 31.8049 11.6433 -16.8088 46.9738 -16.8088 23.2931 GPRESSAVG: 49679000 -2.62885 31.1062 46.0087 32.0585 11.303 -16.7386 48.9849 -15.3713 21.712 TIMING: 49679000 CPU: 61042.3, 0.00840661/step Wall: 61042.3, 0.00840661/step, 0.74959 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49679000 1833.7617 10439.5995 6797.3023 86.1668 -68041.5474 -590.4691 0.0000 0.0000 22157.7020 -27317.4843 313.1700 -49475.1862 -27141.4317 311.4486 94.4128 96.5998 310742.3133 10.4345 10.1287 PRESSURE: 49679500 281.454 52.0588 51.4137 52.0588 3.70487 -492.15 51.4137 -492.15 -389.608 GPRESSURE: 49679500 284.783 67.5429 40.3573 33.8729 -84.6149 -410.855 -87.2975 -278.587 -286.165 PRESSAVG: 49679500 -14.4832 -58.7558 3.30427 -58.7558 20.2353 31.1112 3.30427 31.1112 24.2993 GPRESSAVG: 49679500 -15 -58.524 3.88636 -59.1169 20.33 29.466 0.712784 31.5901 24.206 TIMING: 49679500 CPU: 61046.5, 0.00838074/step Wall: 61046.5, 0.00838074/step, 0.746119 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49679500 1908.3573 10371.7656 6872.5451 82.3952 -67868.6723 -534.7828 0.0000 0.0000 21720.6181 -27447.7739 306.9924 -49168.3920 -27279.0807 309.9414 -34.8163 -28.6654 310594.9416 10.0171 9.8453 LDB: ============= START OF LOAD BALANCING ============== 61051.8 LDB: ============== END OF LOAD BALANCING =============== 61051.8 LDB: =============== DONE WITH MIGRATION ================ 61051.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61052.2 LDB: Largest compute 1282 load 0.046367 is 15.4% of average load 0.300162 LDB: Average compute 0.010276 is 3.4% of average load 0.300162 LDB: TIME 61052.2 LOAD: AVG 0.300162 MAX 0.321847 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 61052.2 LOAD: AVG 0.300162 MAX 0.321847 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 61052.2 LOAD: AVG 0.300162 MAX 0.31653 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 61052.2 LDB: =============== DONE WITH MIGRATION ================ 61052.2 Info: useSync: 1 useProxySync: 0 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: 49680000 -618.537 222.385 -55.1642 222.385 384.985 -251.082 -55.1642 -251.082 322.158 GPRESSURE: 49680000 -528.159 377.607 -95.5427 68.2876 421.907 -516.855 25.7478 -128.961 278.047 PRESSAVG: 49680000 -41.1363 -29.9301 35.071 -29.9301 17.6588 -7.68405 35.071 -7.68405 -7.64065 GPRESSAVG: 49680000 -41.9172 -29.222 34.5943 -29.7048 19.2984 -7.54726 35.5263 -9.39919 -7.8013 TIMING: 49680000 CPU: 61050.7, 0.00844344/step Wall: 61050.7, 0.00844344/step, 0.750528 hours remaining, 3888.156250 MB of memory 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 1809.3604 10273.1623 6748.3862 90.7072 -67434.2671 -895.4929 0.0000 0.0000 22011.5602 -27396.5836 311.1045 -49408.1438 -27225.9194 309.7809 29.5351 57.2649 311356.4047 -10.3727 -10.1400 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49680000 PRESSURE: 49680500 -179.668 -87.0971 -171.832 -87.0971 584.416 -4.61332 -171.832 -4.61332 328.525 GPRESSURE: 49680500 -42.3616 -10.4956 -318.476 -74.0573 425.854 156.231 -252.668 -138.441 389.505 PRESSAVG: 49680500 -142.153 -50.6991 -46.2815 -50.6991 64.9639 -22.5569 -46.2815 -22.5569 -12.3176 GPRESSAVG: 49680500 -140.673 -51.637 -45.6198 -51.4724 65.0383 -19.4907 -47.0728 -22.951 -12.3206 TIMING: 49680500 CPU: 61055, 0.00844115/step Wall: 61055, 0.00844115/step, 0.749152 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49680500 1818.2239 10421.1017 6760.9660 92.9281 -67839.8739 -555.7016 0.0000 0.0000 21931.3442 -27371.0115 309.9708 -49302.3557 -27199.7180 310.4295 244.4243 257.6658 311293.3980 -29.8355 -29.3184 PRESSURE: 49681000 486.699 -106.966 79.4047 -106.966 836.615 -167.957 79.4047 -167.957 -178.367 GPRESSURE: 49681000 559.658 4.97098 59.616 31.6636 829.087 -202.831 -83.2708 -194.464 -198.013 PRESSAVG: 49681000 5.76048 -20.4492 -53.3723 -20.4492 7.34388 -25.032 -53.3723 -25.032 51.9285 GPRESSAVG: 49681000 6.16226 -21.1878 -53.0695 -19.3454 10.0856 -23.7523 -52.4057 -25.5453 49.7565 TIMING: 49681000 CPU: 61059.2, 0.008425/step Wall: 61059.2, 0.008425/step, 0.746548 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49681000 1897.2834 10271.3465 6781.5573 86.1929 -67983.3696 -462.1251 0.0000 0.0000 21871.0870 -27538.0277 309.1191 -49409.1147 -27371.0712 310.5908 381.6488 396.9107 311641.6382 21.6776 22.0015 PRESSURE: 49681500 -544.551 251.636 -284.72 251.636 -300.253 -70.1528 -284.72 -70.1528 -448.796 GPRESSURE: 49681500 -496.076 40.2141 -187.906 64.3697 -189.289 -50.1565 -353.414 -220.483 -516.44 PRESSAVG: 49681500 4.49946 -51.0348 -9.74354 -51.0348 8.51922 -58.265 -9.74354 -58.265 18.2863 GPRESSAVG: 49681500 5.0016 -50.3414 -10.4771 -52.1657 6.47284 -54.718 -10.6241 -58.8476 18.4581 TIMING: 49681500 CPU: 61063.4, 0.00836788/step Wall: 61063.4, 0.00836788/step, 0.740325 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49681500 1916.1718 10357.3270 6756.5255 94.6220 -67836.2722 -710.5656 0.0000 0.0000 21932.8610 -27489.3306 309.9922 -49422.1915 -27320.0252 309.6806 -431.1999 -400.6018 312027.6372 10.4350 9.9775 LDB: ============= START OF LOAD BALANCING ============== 61065.3 LDB: ============== END OF LOAD BALANCING =============== 61065.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 61065.3 LDB: ============= START OF LOAD BALANCING ============== 61065.7 LDB: Largest compute 1282 load 0.045948 is 15.3% of average load 0.299842 LDB: Average compute 0.010254 is 3.4% of average load 0.299842 LDB: TIME 61065.7 LOAD: AVG 0.299842 MAX 0.321545 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 61065.7 LOAD: AVG 0.299842 MAX 0.321545 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 61065.7 LOAD: AVG 0.299842 MAX 0.316095 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 61065.7 LDB: =============== DONE WITH MIGRATION ================ 61065.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49682000 -396.189 26.1385 -561.281 26.1385 -50.2596 -7.66052 -561.281 -7.66052 -67.9826 GPRESSURE: 49682000 -392.733 5.2055 -452.509 -157.357 54.3315 46.7677 -153.456 58.0167 -155.315 PRESSAVG: 49682000 -77.6856 -21.3992 -35.1728 -21.3992 23.7851 -42.2188 -35.1728 -42.2188 7.0795 GPRESSAVG: 49682000 -80.6679 -21.4521 -34.9167 -21.545 24.9904 -43.8861 -33.7683 -40.7421 5.16298 TIMING: 49682000 CPU: 61067.5, 0.00837385/step Wall: 61067.5, 0.00837386/step, 0.739691 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49682000 1878.3103 10372.8196 6745.3128 88.5358 -67642.5400 -825.2289 0.0000 0.0000 21940.4911 -27442.2993 310.1001 -49382.7904 -27262.2383 309.4534 -171.4771 -164.5721 310900.7517 -15.6070 -16.8382 PRESSURE: 49682500 -603.617 -106.247 -108.106 -106.247 -630.012 51.116 -108.106 51.116 184.304 GPRESSURE: 49682500 -496.36 -164.109 -116.226 6.40675 -623.142 59.2359 -19.7868 110.301 202.725 PRESSAVG: 49682500 41.3054 -38.4016 -36.3657 -38.4016 -18.2568 -64.6057 -36.3657 -64.6057 35.0496 GPRESSAVG: 49682500 43.0094 -38.9908 -36.1339 -35.9825 -18.0088 -65.6666 -35.8361 -64.2221 32.3062 TIMING: 49682500 CPU: 61071.8, 0.00843985/step Wall: 61071.8, 0.00843985/step, 0.744348 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49682500 1907.2523 10415.3736 6794.3525 90.5452 -67959.8798 -522.2072 0.0000 0.0000 21843.0740 -27431.4893 308.7232 -49274.5633 -27260.0003 310.6905 -349.7748 -305.5923 310274.0556 19.3661 19.1023 PRESSURE: 49683000 -347.242 -196.445 -174.874 -196.445 256.305 -267.602 -174.874 -267.602 -68.3328 GPRESSURE: 49683000 -305.973 -205.673 -121.347 -186.706 274.413 -393.79 -20.9669 -105.594 -39.9792 PRESSAVG: 49683000 67.7835 -65.5198 39.2356 -65.5198 -73.3747 38.3108 39.2356 38.3108 -8.22153 GPRESSAVG: 49683000 65.5279 -64.4092 39.0352 -64.6856 -73.7097 37.5788 39.7535 41.0246 -6.2086 TIMING: 49683000 CPU: 61076, 0.00842112/step Wall: 61076, 0.00842112/step, 0.741527 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49683000 1888.8548 10360.1149 6757.3998 78.4964 -67860.2201 -541.0069 0.0000 0.0000 21776.0528 -27540.3084 307.7759 -49316.3612 -27369.8823 310.3503 -53.0902 -23.8461 311024.7425 -4.6043 -4.7968 LDB: ============= START OF LOAD BALANCING ============== 61078.8 LDB: ============== END OF LOAD BALANCING =============== 61078.8 LDB: =============== DONE WITH MIGRATION ================ 61078.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61079.1 LDB: Largest compute 1282 load 0.041492 is 13.8% of average load 0.299995 LDB: Average compute 0.010225 is 3.4% of average load 0.299995 LDB: TIME 61079.1 LOAD: AVG 0.299995 MAX 0.323588 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 61079.1 LOAD: AVG 0.299995 MAX 0.323588 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 61079.1 LOAD: AVG 0.299995 MAX 0.316236 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 61079.1 LDB: =============== DONE WITH MIGRATION ================ 61079.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49683500 74.8375 190.794 182.106 190.794 340.287 518.466 182.106 518.466 -562.854 GPRESSURE: 49683500 -131.67 135.179 66.5515 180.342 333.941 536.204 39.959 505.87 -319.241 PRESSAVG: 49683500 -9.6964 -15.7334 -63.1874 -15.7334 -22.5424 -25.8008 -63.1874 -25.8008 3.02713 GPRESSAVG: 49683500 -10.5758 -16.4343 -62.6352 -16.1514 -21.7746 -23.5907 -63.7846 -26.5857 3.21588 TIMING: 49683500 CPU: 61080.2, 0.00838746/step Wall: 61080.2, 0.00838746/step, 0.737398 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49683500 1835.3225 10425.7710 6806.0773 92.3216 -67789.8146 -688.0586 0.0000 0.0000 21886.0641 -27432.3168 309.3308 -49318.3808 -27260.3143 309.4486 -49.2432 -38.9902 311168.2666 -9.7372 -9.7115 PRESSURE: 49684000 -459.553 77.9141 -220.486 77.9141 -131.215 -240.815 -220.486 -240.815 -598.221 GPRESSURE: 49684000 -333.9 -9.80159 -188.289 87.6424 -226.098 -140.564 -145.496 -183.463 -535.285 PRESSAVG: 49684000 -1.61633 4.90947 -51.7158 4.90947 53.8621 8.92006 -51.7158 8.92006 21.2448 GPRESSAVG: 49684000 -0.182819 3.31191 -51.7218 1.53741 52.5522 7.47681 -51.0407 10.3564 23.4037 TIMING: 49684000 CPU: 61084.4, 0.00839266/step Wall: 61084.4, 0.00839266/step, 0.736689 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49684000 1892.8143 10290.6581 6731.8627 85.7864 -67929.1097 -637.8199 0.0000 0.0000 22036.4090 -27529.3991 311.4557 -49565.8081 -27353.6060 310.1987 -396.3295 -365.0944 310519.3311 24.4968 25.2577 PRESSURE: 49684500 22.2773 21.1541 272.206 21.1541 34.739 216.473 272.206 216.473 133.54 GPRESSURE: 49684500 -98.8696 -71.6726 240.841 -93.1151 286.934 214.266 314.356 355.074 147.588 PRESSAVG: 49684500 26.5517 -14.7751 -53.7607 -14.7751 38.6007 63.6202 -53.7607 63.6202 38.4479 GPRESSAVG: 49684500 26.113 -14.3804 -55.7057 -14.9456 39.5314 62.5815 -52.7706 62.8473 36.911 TIMING: 49684500 CPU: 61088.6, 0.0084162/step Wall: 61088.6, 0.0084162/step, 0.737586 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49684500 1870.5947 10348.0666 6746.6334 89.1151 -67655.4444 -854.4180 0.0000 0.0000 21814.5678 -27640.8848 308.3203 -49455.4526 -27476.3712 309.4776 63.5188 111.8841 310057.4828 34.5335 34.1851 LDB: ============= START OF LOAD BALANCING ============== 61092.2 LDB: ============== END OF LOAD BALANCING =============== 61092.2 LDB: =============== DONE WITH MIGRATION ================ 61092.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61092.6 LDB: Largest compute 1106 load 0.041906 is 14.0% of average load 0.298937 LDB: Average compute 0.010228 is 3.4% of average load 0.298937 LDB: TIME 61092.6 LOAD: AVG 0.298937 MAX 0.326663 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 61092.6 LOAD: AVG 0.298937 MAX 0.326663 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 61092.6 LOAD: AVG 0.298937 MAX 0.315289 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 61092.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 61092.6 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 PRESSURE: 49685000 643.473 -60.5871 -75.6496 -60.5871 336.54 17.6636 -75.6496 17.6636 260.554 GPRESSURE: 49685000 582.852 -225.604 -76.715 14.9315 436.1 -105.133 -43.0725 -43.857 289.135 PRESSAVG: 49685000 34.2108 16.5841 -9.52632 16.5841 -7.68541 15.3214 -9.52632 15.3214 -0.82285 GPRESSAVG: 49685000 33.9086 17.6838 -6.49603 15.1004 -6.00747 17.4706 -9.11097 17.2631 -0.0518878 TIMING: 49685000 CPU: 61092.8, 0.00848873/step Wall: 61092.8, 0.00848873/step, 0.742764 hours remaining, 3888.156250 MB of memory 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 1887.1612 10367.8931 6782.7596 85.5205 -67810.2726 -558.6720 0.0000 0.0000 21943.3695 -27302.2407 310.1407 -49245.6102 -27132.5694 309.6944 413.5221 436.0288 310121.6871 8.5675 9.2831 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49685000 PRESSURE: 49685500 28.1625 -227.234 -161.477 -227.234 337.692 20.3956 -161.477 20.3956 -9.59344 GPRESSURE: 49685500 14.0172 -483.409 -116.674 -72.8007 254.831 62.0057 -109.618 -26.7556 194.133 PRESSAVG: 49685500 -36.417 -50.5911 -4.41821 -50.5911 57.6245 19.4902 -4.41821 19.4902 -2.98986 GPRESSAVG: 49685500 -38.2144 -50.3388 -4.62505 -51.0901 58.4998 17.8759 -3.43018 17.7614 -5.18393 TIMING: 49685500 CPU: 61097, 0.00838158/step Wall: 61097, 0.00838158/step, 0.732225 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49685500 1900.1174 10345.4307 6836.6808 75.3542 -67618.4885 -737.6960 0.0000 0.0000 21978.0071 -27220.5942 310.6303 -49198.6013 -27051.6832 310.7672 118.7536 154.3273 310044.4316 6.0726 5.0338 PRESSURE: 49686000 -117.712 17.3055 -94.5696 17.3055 -50.9626 413.905 -94.5696 413.905 -173.884 GPRESSURE: 49686000 -89.481 -40.7692 -93.042 107.738 -154.289 382.864 -115.825 197.348 -64.6858 PRESSAVG: 49686000 -38.0459 -42.1644 53.2899 -42.1644 57.5954 54.4027 53.2899 54.4027 1.22376 GPRESSAVG: 49686000 -39.5506 -42.3718 52.6014 -41.2688 57.9064 54.6181 51.8978 54.6523 0.787399 TIMING: 49686000 CPU: 61101.2, 0.00838215/step Wall: 61101.2, 0.00838215/step, 0.73111 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49686000 1891.5812 10243.9486 6787.2041 88.4089 -67928.5710 -527.0955 0.0000 0.0000 21935.4022 -27509.1216 310.0281 -49444.5238 -27344.5984 309.8234 -114.1862 -102.8186 310939.9999 6.9244 6.3811 LDB: ============= START OF LOAD BALANCING ============== 61105.7 LDB: ============== END OF LOAD BALANCING =============== 61105.7 LDB: =============== DONE WITH MIGRATION ================ 61105.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61106 LDB: Largest compute 1282 load 0.041452 is 13.9% of average load 0.298632 LDB: Average compute 0.010247 is 3.4% of average load 0.298632 LDB: TIME 61106 LOAD: AVG 0.298632 MAX 0.323766 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 61106 LOAD: AVG 0.298632 MAX 0.323766 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 61106 LOAD: AVG 0.298632 MAX 0.314887 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 61106 LDB: =============== DONE WITH MIGRATION ================ 61106 Info: useSync: 1 useProxySync: 0 PRESSURE: 49686500 -456.286 344.711 382.351 344.711 459.863 -71.0219 382.351 -71.0219 92.4995 GPRESSURE: 49686500 -253.892 265.673 386.545 -15.4073 380.478 12.4099 330.388 -130.611 33.7535 PRESSAVG: 49686500 -27.2859 -40.1557 52.4938 -40.1557 9.6247 26.4435 52.4938 26.4435 -17.9639 GPRESSAVG: 49686500 -28.4564 -40.0046 54.8087 -41.2703 6.7497 27.9858 53.9497 24.6015 -18.3346 TIMING: 49686500 CPU: 61105.4, 0.00841081/step Wall: 61105.4, 0.00841081/step, 0.732441 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49686500 1870.1287 10232.6571 6822.6992 84.4412 -67776.3224 -613.2338 0.0000 0.0000 21773.4996 -27606.1304 307.7398 -49379.6300 -27433.1662 309.4089 32.0253 53.4465 311783.3036 -11.8750 -13.3471 PRESSURE: 49687000 -108.79 79.6671 212.381 79.6671 -39.8696 168.847 212.381 168.847 -343.158 GPRESSURE: 49687000 -195.181 185.497 319.615 -115.639 -3.40621 345.798 83.0864 115.963 -254.524 PRESSAVG: 49687000 -46.0106 -8.75871 14.6534 -8.75871 23.5347 12.3716 14.6534 12.3716 13.6406 GPRESSAVG: 49687000 -46.989 -8.09142 14.7318 -7.79521 25.1494 12.4531 13.5618 12.3952 12.6043 TIMING: 49687000 CPU: 61109.6, 0.00833132/step Wall: 61109.6, 0.00833132/step, 0.724362 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49687000 1908.3561 10402.3817 6805.1654 70.1401 -67896.4358 -535.8590 0.0000 0.0000 21946.1810 -27300.0704 310.1805 -49246.2514 -27135.3828 309.3942 -163.9394 -151.0373 311640.5276 -2.9451 -3.0784 PRESSURE: 49687500 -236.228 -16.4344 43.7213 -16.4344 -144.801 61.1641 43.7213 61.1641 -515.643 GPRESSURE: 49687500 -225.501 -141.428 136.822 -76.613 -21.97 49.7213 -215.873 -50.8733 -621.087 PRESSAVG: 49687500 -47.5748 -44.7048 -58.7447 -44.7048 43.8071 26.2407 -58.7447 26.2407 -18.2605 GPRESSAVG: 49687500 -48.6102 -46.9874 -58.0101 -44.8971 43.6317 25.5027 -57.8272 26.9294 -18.5718 TIMING: 49687500 CPU: 61113.8, 0.00836752/step Wall: 61113.8, 0.00836751/step, 0.726347 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49687500 1831.0834 10340.3234 6804.8534 80.4724 -67887.0054 -607.1449 0.0000 0.0000 21822.5974 -27614.8202 308.4338 -49437.4176 -27442.7864 309.8268 -298.8910 -289.5193 310817.5806 -7.3427 -7.8501 LDB: ============= START OF LOAD BALANCING ============== 61119.1 LDB: ============== END OF LOAD BALANCING =============== 61119.1 LDB: =============== DONE WITH MIGRATION ================ 61119.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61119.4 LDB: Largest compute 490 load 0.041675 is 13.9% of average load 0.298941 LDB: Average compute 0.010222 is 3.4% of average load 0.298941 LDB: TIME 61119.4 LOAD: AVG 0.298941 MAX 0.32065 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 61119.4 LOAD: AVG 0.298941 MAX 0.32065 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 61119.4 LOAD: AVG 0.298941 MAX 0.314652 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 61119.4 LDB: =============== DONE WITH MIGRATION ================ 61119.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49688000 269.162 34.8772 -317.428 34.8772 -53.7153 72.9724 -317.428 72.9724 448.635 GPRESSURE: 49688000 189.136 -131.524 -202.027 99.1533 132.714 -62.348 -264.013 131.342 350.338 PRESSAVG: 49688000 -12.0101 5.02316 -37.2949 5.02316 47.4518 26.1298 -37.2949 26.1298 33.3261 GPRESSAVG: 49688000 -12.9463 7.12093 -36.2346 5.78411 49.7335 28.5994 -33.1588 25.1832 32.6273 TIMING: 49688000 CPU: 61118, 0.00840047/step Wall: 61118, 0.00840048/step, 0.728041 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49688000 1819.4462 10377.9899 6844.0385 91.2862 -67994.6653 -605.0221 0.0000 0.0000 21976.4471 -27490.4796 310.6082 -49466.9267 -27313.8038 309.8753 221.3605 224.0626 310140.1143 22.9226 23.1382 PRESSURE: 49688500 -143.209 -117.537 382.879 -117.537 -274.895 -466.061 382.879 -466.061 -343.472 GPRESSURE: 49688500 -136.861 23.7788 289.115 -216.845 -109.87 -466.137 582.664 -188.039 -393.432 PRESSAVG: 49688500 -38.7142 6.65299 -16.941 6.65299 -29.5827 44.9569 -16.941 44.9569 -30.311 GPRESSAVG: 49688500 -38.1318 7.46878 -16.3934 4.41061 -30.1258 46.0343 -17.9384 40.6098 -31.7818 TIMING: 49688500 CPU: 61122.1, 0.0083833/step Wall: 61122.1, 0.0083833/step, 0.725388 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49688500 1907.1072 10388.3489 6793.4348 90.4923 -67853.7156 -704.9191 0.0000 0.0000 22055.2388 -27324.0127 311.7219 -49379.2515 -27150.5452 310.1724 -253.8587 -213.3875 310320.5510 -32.8693 -33.3465 PRESSURE: 49689000 -98.9084 -330.476 -9.8661 -330.476 -358.172 -115.181 -9.8661 -115.181 -245.781 GPRESSURE: 49689000 -92.9961 -356.612 -53.7345 -348.843 -149.599 -184.461 -175.572 -105.44 -309.475 PRESSAVG: 49689000 -59.2316 -22.6766 -11.8873 -22.6766 21.0008 -19.1994 -11.8873 -19.1994 -1.26212 GPRESSAVG: 49689000 -58.8293 -23.4471 -11.1861 -21.4431 19.7933 -20.2641 -11.9519 -16.8556 -2.92686 TIMING: 49689000 CPU: 61126.3, 0.00838174/step Wall: 61126.3, 0.00838174/step, 0.724089 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49689000 1890.5576 10349.6018 6804.8349 73.9094 -67882.5347 -650.6287 0.0000 0.0000 22026.7521 -27387.5077 311.3192 -49414.2598 -27214.8952 310.3980 -234.2871 -184.0233 310337.8811 -13.1643 -13.9876 PRESSURE: 49689500 -167.119 164.37 -298.055 164.37 114.337 -219.931 -298.055 -219.931 -360.475 GPRESSURE: 49689500 -122.281 173.724 -76.5063 222.711 68.2378 -7.22722 -377.655 -82.9995 -287.637 PRESSAVG: 49689500 -45.6099 39.2126 10.1861 39.2126 117.06 -27.5423 10.1861 -27.5423 -14.4221 GPRESSAVG: 49689500 -46.1485 40.4071 10.8379 39.5359 119.258 -28.5257 10.5905 -27.3549 -14.0799 TIMING: 49689500 CPU: 61130.5, 0.00838273/step Wall: 61130.5, 0.00838274/step, 0.723011 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49689500 1851.4259 10317.1183 6839.3630 92.4773 -67874.0236 -604.1530 0.0000 0.0000 21913.1747 -27464.6174 309.7140 -49377.7921 -27290.1770 310.9045 -137.7523 -113.8932 310008.1523 19.0093 19.6765 LDB: ============= START OF LOAD BALANCING ============== 61132.5 LDB: ============== END OF LOAD BALANCING =============== 61132.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 61132.5 LDB: ============= START OF LOAD BALANCING ============== 61132.8 LDB: Largest compute 1282 load 0.041757 is 13.9% of average load 0.300162 LDB: Average compute 0.010260 is 3.4% of average load 0.300162 LDB: TIME 61132.8 LOAD: AVG 0.300162 MAX 0.328367 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 61132.8 LOAD: AVG 0.300162 MAX 0.328367 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 61132.8 LOAD: AVG 0.300162 MAX 0.314931 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 61132.8 LDB: =============== DONE WITH MIGRATION ================ 61132.8 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 49690000 509.559 671.75 61.8305 671.75 484.877 -17.7631 61.8305 -17.7631 -80.9887 GPRESSURE: 49690000 477.024 456.808 -6.68388 490.748 531.103 37.2622 40.8772 -92.1238 -127.264 PRESSAVG: 49690000 -3.69415 42.9103 -41.7291 42.9103 22.8598 48.1846 -41.7291 48.1846 -12.6933 GPRESSAVG: 49690000 -2.92024 41.5857 -42.7451 42.7677 23.6388 49.0481 -39.3752 47.4175 -13.7736 TIMING: 49690000 CPU: 61134.8, 0.00844788/step Wall: 61134.8, 0.00844788/step, 0.727457 hours remaining, 3888.156250 MB of memory 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 1857.2685 10421.6089 6850.2085 90.6563 -67852.1412 -473.7166 0.0000 0.0000 21898.4518 -27207.6638 309.5059 -49106.1156 -27038.5836 310.1892 304.4825 293.6209 311301.6423 2.1574 2.3150 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49690000 PRESSURE: 49690500 -191.857 -41.8651 38.9912 -41.8651 282.778 -389.621 38.9912 -389.621 209.875 GPRESSURE: 49690500 -134.818 -66.1348 -40.0131 94.527 187.833 -435.34 181.955 -145.066 306.48 PRESSAVG: 49690500 -21.2541 42.6092 14.2485 42.6092 39.5379 -19.6554 14.2485 -19.6554 8.27234 GPRESSAVG: 49690500 -22.1225 44.1212 14.2134 43.2183 39.2555 -19.3767 14.0787 -18.3126 9.84853 TIMING: 49690500 CPU: 61138.9, 0.008382/step Wall: 61138.9, 0.008382/step, 0.720619 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49690500 1817.8954 10375.3456 6814.8351 80.6839 -67959.1480 -506.9141 0.0000 0.0000 22116.9082 -27260.3939 312.5935 -49377.3021 -27088.8161 311.4154 100.2653 119.8316 311908.9758 8.8520 8.9938 PRESSURE: 49691000 -197.124 -84.1739 248.311 -84.1739 -665.857 -99.3487 248.311 -99.3487 -361.728 GPRESSURE: 49691000 -124.169 -104.888 225.531 59.0242 -694.44 -89.2318 245.717 -147.35 -363.431 PRESSAVG: 49691000 -92.8138 47.2614 19.4792 47.2614 94.2726 41.9263 19.4792 41.9263 -6.56553 GPRESSAVG: 49691000 -92.3767 45.6304 20.7772 44.9753 92.8042 41.4131 18.8408 41.5638 -7.16895 TIMING: 49691000 CPU: 61143.2, 0.00842853/step Wall: 61143.2, 0.00842853/step, 0.723449 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49691000 1889.9975 10470.4046 6791.2225 85.6010 -67703.3683 -765.0500 0.0000 0.0000 22067.0765 -27164.1162 311.8892 -49231.1926 -26984.4575 311.3183 -408.2362 -394.0134 310643.8278 -1.7023 -2.2472 LDB: ============= START OF LOAD BALANCING ============== 61146 LDB: ============== END OF LOAD BALANCING =============== 61146 LDB: =============== DONE WITH MIGRATION ================ 61146 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61146.3 LDB: Largest compute 2942 load 0.045150 is 15.0% of average load 0.300186 LDB: Average compute 0.010282 is 3.4% of average load 0.300186 LDB: TIME 61146.3 LOAD: AVG 0.300186 MAX 0.319991 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 61146.3 LOAD: AVG 0.300186 MAX 0.319991 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 61146.3 LOAD: AVG 0.300186 MAX 0.316331 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 61146.3 LDB: =============== DONE WITH MIGRATION ================ 61146.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49691500 -921.214 241.981 259.418 241.981 -390.209 -132.137 259.418 -132.137 -245.316 GPRESSURE: 49691500 -974.083 53.2419 284.292 95.961 -366.921 -261.612 98.3974 -13.0643 -168.465 PRESSAVG: 49691500 -7.8014 35.7864 -54.4615 35.7864 62.2642 12.0882 -54.4615 12.0882 -11.1899 GPRESSAVG: 49691500 -9.08849 35.7608 -53.6887 37.6105 62.3982 12.3033 -55.2336 11.0596 -11.7151 TIMING: 49691500 CPU: 61147.4, 0.00839154/step Wall: 61147.4, 0.00839154/step, 0.719108 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49691500 1884.2453 10506.1431 6803.7272 89.5484 -67632.0010 -778.1077 0.0000 0.0000 21953.4786 -27172.9660 310.2836 -49126.4446 -26996.9016 311.8942 -518.9132 -503.1563 310809.5627 14.4243 13.8649 PRESSURE: 49692000 -616.651 -168.462 -153.774 -168.462 -265.447 140.137 -153.774 140.137 550.572 GPRESSURE: 49692000 -553.434 -18.8139 -150.292 -147.763 -233.008 255.37 -210.763 42.799 569.78 PRESSAVG: 49692000 -10.175 -31.3164 -29.6158 -31.3164 41.0721 9.18536 -29.6158 9.18536 4.2588 GPRESSAVG: 49692000 -9.3591 -30.2062 -28.9873 -30.0557 40.7351 10.73 -28.7787 10.4458 4.77716 TIMING: 49692000 CPU: 61151.5, 0.00839296/step Wall: 61151.5, 0.00839296/step, 0.718064 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49692000 1908.1736 10392.8898 6817.1759 75.6963 -67721.5181 -607.6394 0.0000 0.0000 22105.2891 -27029.9327 312.4293 -49135.2218 -26849.1412 312.1606 -110.5085 -72.2205 310262.1045 11.7186 12.0511 PRESSURE: 49692500 106.083 -351.658 163.252 -351.658 -209.213 348.879 163.252 348.879 226.022 GPRESSURE: 49692500 184.459 -265.339 211.189 -277.831 -189.233 260.841 97.4569 180.806 195.203 PRESSAVG: 49692500 32.9846 -5.58357 -45.0515 -5.58357 -3.92999 62.0996 -45.0515 62.0996 2.80406 GPRESSAVG: 49692500 34.0755 -4.94259 -44.7491 -5.09628 -5.16606 60.8085 -44.2336 62.2262 2.63292 TIMING: 49692500 CPU: 61155.7, 0.00839652/step Wall: 61155.7, 0.00839652/step, 0.717202 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49692500 1829.3835 10244.6803 6849.2280 76.9488 -67641.6826 -679.6519 0.0000 0.0000 21928.2159 -27392.8779 309.9266 -49321.0938 -27224.9107 311.5829 40.9638 63.4765 311159.9085 10.6196 10.5141 LDB: ============= START OF LOAD BALANCING ============== 61159.4 LDB: ============== END OF LOAD BALANCING =============== 61159.4 LDB: =============== DONE WITH MIGRATION ================ 61159.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61159.7 LDB: Largest compute 3237 load 0.041683 is 13.9% of average load 0.299500 LDB: Average compute 0.010226 is 3.4% of average load 0.299500 LDB: TIME 61159.7 LOAD: AVG 0.2995 MAX 0.322415 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 61159.7 LOAD: AVG 0.2995 MAX 0.322415 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 61159.7 LOAD: AVG 0.2995 MAX 0.315429 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 61159.7 LDB: =============== DONE WITH MIGRATION ================ 61159.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49693000 -209.662 -294.332 66.5686 -294.332 -63.9276 63.2823 66.5686 63.2823 -62.5332 GPRESSURE: 49693000 -213.764 -349.4 155.321 -110.616 97.772 140.089 -27.6924 251.515 -197.701 PRESSAVG: 49693000 14.6837 1.22197 3.46203 1.22197 2.70198 18.5425 3.46203 18.5425 11.2241 GPRESSAVG: 49693000 14.8041 3.16883 3.44678 1.18668 4.85089 18.6656 1.68173 19.8431 9.42222 TIMING: 49693000 CPU: 61159.9, 0.00835287/step Wall: 61159.9, 0.00835287/step, 0.712314 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49693000 1885.7055 10215.6558 6761.6102 97.6284 -67557.9687 -670.6085 0.0000 0.0000 21856.6143 -27411.3630 308.9146 -49267.9772 -27236.2974 309.8029 -112.0408 -104.5644 311611.4277 9.5366 9.6924 PRESSURE: 49693500 -365.272 -155.228 -17.3057 -155.228 353.098 207.953 -17.3057 207.953 4.63851 GPRESSURE: 49693500 -133.804 -222.717 177.043 -162.273 189.45 220.902 -193.497 16.7689 -31.7569 PRESSAVG: 49693500 -51.7968 -70.0735 3.9565 -70.0735 127.24 15.4744 3.9565 15.4744 -7.8634 GPRESSAVG: 49693500 -51.4992 -71.8454 4.1001 -70.6581 125.977 17.7535 4.57429 16.012 -6.24335 TIMING: 49693500 CPU: 61164.1, 0.00839566/step Wall: 61164.1, 0.00839566/step, 0.714797 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49693500 1878.6503 10408.2344 6790.3907 93.8149 -67940.8947 -638.2630 0.0000 0.0000 22087.7818 -27320.2855 312.1818 -49408.0673 -27147.8838 310.0511 -2.5118 7.9630 309200.5384 22.5266 22.7448 PRESSURE: 49694000 334.736 -33.0076 -172.617 -33.0076 141.257 -31.6024 -172.617 -31.6024 -58.2637 GPRESSURE: 49694000 390.957 -45.8349 -289.515 -13.208 119.408 46.6263 -5.03581 -71.6439 -89.2803 PRESSAVG: 49694000 -22.06 3.22356 -14.2212 3.22356 72.1735 59.595 -14.2212 59.595 11.6375 GPRESSAVG: 49694000 -21.711 0.291343 -17.2199 1.6047 71.7437 60.2036 -12.1611 57.0457 12.251 TIMING: 49694000 CPU: 61168.3, 0.00840331/step Wall: 61168.3, 0.00840331/step, 0.714282 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49694000 1775.4900 10377.3395 6779.7896 78.8375 -67816.9793 -660.5750 0.0000 0.0000 22071.6440 -27394.4537 311.9537 -49466.0977 -27226.1997 310.7879 139.2433 140.3615 310770.0049 20.5837 20.7612 LDB: ============= START OF LOAD BALANCING ============== 61172.8 LDB: ============== END OF LOAD BALANCING =============== 61172.8 LDB: =============== DONE WITH MIGRATION ================ 61172.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61173.1 LDB: Largest compute 2942 load 0.042366 is 14.2% of average load 0.299304 LDB: Average compute 0.010245 is 3.4% of average load 0.299304 LDB: TIME 61173.1 LOAD: AVG 0.299304 MAX 0.326141 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 61173.1 LOAD: AVG 0.299304 MAX 0.326141 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 61173.1 LOAD: AVG 0.299304 MAX 0.315728 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 61173.1 LDB: =============== DONE WITH MIGRATION ================ 61173.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49694500 -29.6429 130.589 481.863 130.589 -198.785 -123.676 481.863 -123.676 -438.122 GPRESSURE: 49694500 -16.5981 95.3196 415.237 71.9021 -143.419 -156.644 389.914 -19.611 -406.034 PRESSAVG: 49694500 4.28094 46.846 56.9051 46.846 -16.7224 51.3643 56.9051 51.3643 -18.6921 GPRESSAVG: 49694500 6.24264 48.1316 56.2079 47.7129 -15.5793 51.9402 57.6593 51.2962 -20.3148 TIMING: 49694500 CPU: 61172.5, 0.00839088/step Wall: 61172.5, 0.00839088/step, 0.712059 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49694500 1880.1872 10455.0316 6767.1217 88.2971 -67675.0627 -661.0526 0.0000 0.0000 22081.1403 -27064.3374 312.0879 -49145.4777 -26887.5168 311.5918 -222.1833 -188.6836 311399.0802 -10.3778 -9.8838 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 -54.8381 110.938 -307.129 110.938 284.262 -95.0521 -307.129 -95.0521 -308.512 GPRESSURE: 49695000 -145.689 -82.8229 -354.092 68.3866 327.541 -35.4394 -453.422 90.6661 -236.453 PRESSAVG: 49695000 -45.5091 -32.3446 34.3015 -32.3446 34.8861 -1.43126 34.3015 -1.43126 -41.2343 GPRESSAVG: 49695000 -47.1466 -31.5405 33.7642 -32.1182 35.9257 -1.18375 31.3568 1.19018 -41.5461 TIMING: 49695000 CPU: 61176.7, 0.00838212/step Wall: 61176.7, 0.00838213/step, 0.710152 hours remaining, 3888.156250 MB of memory 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 1840.8026 10484.8762 6814.3871 90.8679 -67860.7561 -590.9331 0.0000 0.0000 22017.0353 -27203.7202 311.1819 -49220.7555 -27037.0088 312.1746 -26.3626 -18.2005 310936.3138 -17.2858 -17.5890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49695000 PRESSURE: 49695500 312.762 0.853689 -72.0026 0.853689 -362.015 207.235 -72.0026 207.235 -363.594 GPRESSURE: 49695500 308.183 112.94 53.3087 24.7768 -226.211 67.8223 -197.388 85.1403 -328.097 PRESSAVG: 49695500 -118.738 -7.13659 30.1985 -7.13659 39.8812 88.0599 30.1985 88.0599 -30.0719 GPRESSAVG: 49695500 -119.046 -4.68621 30.2373 -8.519 39.0944 87.2698 30.0102 87.9407 -29.9601 TIMING: 49695500 CPU: 61180.9, 0.00842064/step Wall: 61180.9, 0.00842064/step, 0.712245 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49695500 1836.8891 10503.6658 6831.5855 89.4994 -67982.7803 -551.2803 0.0000 0.0000 22067.8523 -27204.5686 311.9001 -49272.4209 -27022.6283 310.9641 -137.6156 -82.0417 311563.1474 -36.3097 -36.6373 LDB: ============= START OF LOAD BALANCING ============== 61186.2 LDB: ============== END OF LOAD BALANCING =============== 61186.3 LDB: =============== DONE WITH MIGRATION ================ 61186.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61186.6 LDB: Largest compute 1414 load 0.041664 is 13.9% of average load 0.300380 LDB: Average compute 0.010255 is 3.4% of average load 0.300380 LDB: TIME 61186.6 LOAD: AVG 0.30038 MAX 0.330822 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 61186.6 LOAD: AVG 0.30038 MAX 0.330822 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 61186.6 LOAD: AVG 0.30038 MAX 0.316196 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 61186.6 LDB: =============== DONE WITH MIGRATION ================ 61186.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49696000 247.721 -93.7772 -234.339 -93.7772 -69.2008 -98.0301 -234.339 -98.0301 -21.6851 GPRESSURE: 49696000 227.329 -75.7581 -230.69 -161.368 -33.4146 -196.631 -195.865 -100.122 -6.73317 PRESSAVG: 49696000 -81.0409 29.4946 44.2975 29.4946 69.92 67.2858 44.2975 67.2858 2.02067 GPRESSAVG: 49696000 -80.0029 28.7524 44.6388 29.0118 68.9637 67.4236 42.5287 68.4256 2.83426 TIMING: 49696000 CPU: 61185.1, 0.00845779/step Wall: 61185.1, 0.00845779/step, 0.714214 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49696000 1853.0049 10344.3616 6823.4651 81.7422 -68010.5111 -529.1284 0.0000 0.0000 22157.5752 -27279.4905 313.1683 -49437.0657 -27093.4788 310.3352 52.2785 62.3936 311619.9081 -3.0334 -2.7350 PRESSURE: 49696500 -296.756 -385.64 85.4332 -385.64 124.009 316.226 85.4332 316.226 279.686 GPRESSURE: 49696500 -223.166 -273.649 77.6691 -395.283 178.534 225.254 -17.8944 283.371 259.149 PRESSAVG: 49696500 -46.0317 4.79755 27.5311 4.79755 31.8641 8.20722 27.5311 8.20722 -4.21432 GPRESSAVG: 49696500 -45.801 3.84932 24.5251 4.35961 32.6439 8.02098 27.9662 10.9704 -5.791 TIMING: 49696500 CPU: 61189.4, 0.00842322/step Wall: 61189.4, 0.00842322/step, 0.710124 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49696500 1917.9121 10350.1928 6851.4917 91.0798 -67847.9565 -464.8324 0.0000 0.0000 22010.9238 -27091.1886 311.0955 -49102.1125 -26918.5833 311.3017 35.6464 71.5058 310443.9841 -6.1273 -6.3160 PRESSURE: 49697000 -718.037 -305.273 93.6662 -305.273 -250.462 -254.235 93.6662 -254.235 -103.354 GPRESSURE: 49697000 -463.052 -180.579 -54.9017 -360.328 -325.604 -397.552 274.684 -134.422 -140.719 PRESSAVG: 49697000 4.28016 -29.2211 31.6218 -29.2211 62.0143 24.8938 31.6218 24.8938 16.9943 GPRESSAVG: 49697000 3.79778 -26.4847 31.4264 -31.0578 62.227 23.3282 35.0183 24.8394 16.0757 TIMING: 49697000 CPU: 61193.5, 0.00836038/step Wall: 61193.5, 0.00836038/step, 0.703666 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49697000 1925.8604 10380.9966 6821.5794 89.0597 -67786.2124 -585.7459 0.0000 0.0000 22046.6626 -27107.7996 311.6006 -49154.4623 -26939.0486 312.2577 -357.2842 -309.7918 310842.8217 27.7629 27.3668 PRESSURE: 49697500 234.482 -70.2065 -191.321 -70.2065 233.121 47.3568 -191.321 47.3568 168.965 GPRESSURE: 49697500 237.698 -49.8938 -137.173 97.6253 230.221 -11.4388 -135.032 -36.7671 203.012 PRESSAVG: 49697500 -3.69519 -27.1644 -9.27642 -27.1644 28.4681 115.198 -9.27642 115.198 -35.758 GPRESSAVG: 49697500 -3.49439 -27.161 -9.64915 -27.271 31.9983 114.407 -9.83745 115.024 -34.5037 TIMING: 49697500 CPU: 61197.7, 0.00838687/step Wall: 61197.7, 0.00838687/step, 0.70473 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49697500 1896.9165 10490.5321 6807.3936 79.3870 -67775.1845 -591.3267 0.0000 0.0000 21814.7662 -27277.5157 308.3231 -49092.2819 -27104.7365 311.1109 212.1894 223.6436 309752.3062 -3.6617 -1.9999 LDB: ============= START OF LOAD BALANCING ============== 61199.7 LDB: ============== END OF LOAD BALANCING =============== 61199.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 61199.7 LDB: ============= START OF LOAD BALANCING ============== 61200 LDB: Largest compute 98 load 0.042031 is 14.0% of average load 0.299937 LDB: Average compute 0.010253 is 3.4% of average load 0.299937 LDB: TIME 61200.1 LOAD: AVG 0.299937 MAX 0.329444 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 61200.1 LOAD: AVG 0.299937 MAX 0.329444 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 61200.1 LOAD: AVG 0.299937 MAX 0.316152 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 61200.1 LDB: =============== DONE WITH MIGRATION ================ 61200.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49698000 27.0678 -239.875 6.67504 -239.875 -187.97 314.721 6.67504 314.721 -701.317 GPRESSURE: 49698000 125.47 -15.3113 -111.127 -113.925 -253.403 454.163 -167.619 352.124 -692.738 PRESSAVG: 49698000 -51.2883 -7.7874 -50.1275 -7.7874 58.2746 67.1159 -50.1275 67.1159 -5.00955 GPRESSAVG: 49698000 -50.2363 -9.0849 -50.7039 -7.06059 59.8306 67.4209 -49.0931 65.7505 -4.97053 TIMING: 49698000 CPU: 61201.9, 0.00840162/step Wall: 61201.9, 0.00840162/step, 0.704802 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49698000 1844.4350 10385.2374 6827.9435 75.2049 -67869.6311 -575.2442 0.0000 0.0000 21851.3150 -27460.7394 308.8397 -49312.0544 -27289.9643 309.2512 -287.4066 -273.5574 310854.3107 0.6589 1.5413 PRESSURE: 49698500 86.6201 -113.367 471.873 -113.367 -76.1858 -43.5628 471.873 -43.5628 24.6886 GPRESSURE: 49698500 178.731 -2.08701 483.405 -16.4632 68.4649 -67.8788 504.38 -179.445 -92.9905 PRESSAVG: 49698500 -60.056 -55.301 62.1489 -55.301 44.9788 -14.0183 62.1489 -14.0183 -13.9731 GPRESSAVG: 49698500 -58.6174 -54.9088 62.6031 -56.716 44.8052 -14.4963 61.7055 -15.6752 -13.6912 TIMING: 49698500 CPU: 61206.1, 0.00835853/step Wall: 61206.1, 0.00835853/step, 0.700027 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49698500 1872.6871 10280.8422 6845.9339 80.3204 -67849.8384 -517.2090 0.0000 0.0000 21779.7083 -27507.5556 307.8276 -49287.2639 -27342.6660 309.1118 11.7076 51.4019 310161.4774 -9.6834 -9.1678 PRESSURE: 49699000 -267.32 -196.513 -107.5 -196.513 113.555 -49.5934 -107.5 -49.5934 -382.889 GPRESSURE: 49699000 -314.091 -283.933 -77.468 -332.029 218.395 15.5186 -199.044 56.0085 -356.576 PRESSAVG: 49699000 6.89545 -73.1708 0.164865 -73.1708 31.2808 58.3045 0.164865 58.3045 -0.42121 GPRESSAVG: 49699000 7.0425 -72.3785 1.4931 -74.844 32.1672 59.2414 -0.697207 58.7581 0.408603 TIMING: 49699000 CPU: 61210.3, 0.00839274/step Wall: 61210.3, 0.00839274/step, 0.701727 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49699000 1848.9149 10392.1607 6850.1061 77.6247 -67584.0873 -789.4923 0.0000 0.0000 21666.6481 -27538.1250 306.2296 -49204.7732 -27370.9167 309.4215 -178.8849 -150.7575 310246.1336 12.5850 13.2061 LDB: ============= START OF LOAD BALANCING ============== 61213.1 LDB: ============== END OF LOAD BALANCING =============== 61213.1 LDB: =============== DONE WITH MIGRATION ================ 61213.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61213.5 LDB: Largest compute 89 load 0.041547 is 13.8% of average load 0.300712 LDB: Average compute 0.010268 is 3.4% of average load 0.300712 LDB: TIME 61213.5 LOAD: AVG 0.300712 MAX 0.321043 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 61213.5 LOAD: AVG 0.300712 MAX 0.321043 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 61213.5 LOAD: AVG 0.300712 MAX 0.317119 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 61213.5 LDB: =============== DONE WITH MIGRATION ================ 61213.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49699500 232.294 -3.32349 -7.17025 -3.32349 -74.014 -29.4034 -7.17025 -29.4034 229.271 GPRESSURE: 49699500 199.855 -158.382 21.3489 4.80102 14.9602 13.8989 61.0917 12.7849 207.716 PRESSAVG: 49699500 56.2271 22.7827 -22.9656 22.7827 10.3499 73.1922 -22.9656 73.1922 -0.782711 GPRESSAVG: 49699500 55.7217 23.3369 -23.654 20.1284 12.3543 72.5585 -22.7569 74.1505 -1.62558 TIMING: 49699500 CPU: 61214.5, 0.00842656/step Wall: 61214.5, 0.00842656/step, 0.703384 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49699500 1873.8946 10241.4650 6815.8019 82.7724 -67886.8546 -580.4573 0.0000 0.0000 22123.4324 -27329.9456 312.6857 -49453.3780 -27153.3545 310.0951 129.1837 140.8438 309435.1507 21.9314 22.1501 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 8.80904 79.0327 114.771 79.0327 -363.208 -205.202 114.771 -205.202 -234.155 GPRESSURE: 49700000 139.726 -17.456 92.0099 127.519 -308.651 -132.129 69.6621 149.968 -377.283 PRESSAVG: 49700000 -5.54135 11.8149 -4.62836 11.8149 40.4438 45.0763 -4.62836 45.0763 -2.06489 GPRESSAVG: 49700000 -6.05775 12.8564 -4.52694 11.0011 40.3513 45.4066 -4.58023 45.8647 -1.61991 TIMING: 49700000 CPU: 61218.8, 0.00845881/step Wall: 61218.8, 0.00845881/step, 0.704901 hours remaining, 3888.156250 MB of memory 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 1882.7727 10416.8888 6832.3706 85.5316 -67746.3118 -782.4700 0.0000 0.0000 22096.3901 -27214.8280 312.3035 -49311.2181 -27052.4918 310.3841 -196.1847 -182.0696 310358.1657 10.9458 10.8912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49700000 PRESSURE: 49700500 290.948 39.0242 -165.257 39.0242 730.892 28.2556 -165.257 28.2556 691.365 GPRESSURE: 49700500 400.26 226.003 -106.705 -77.1677 591.908 114.635 -209.935 -144.688 753.029 PRESSAVG: 49700500 -0.807718 28.3082 8.9204 28.3082 -28.1133 3.76103 8.9204 3.76103 -4.81092 GPRESSAVG: 49700500 -2.61678 27.6106 7.71146 27.6909 -29.9611 9.40536 7.31831 -0.503747 -2.61672 TIMING: 49700500 CPU: 61223, 0.00839911/step Wall: 61223, 0.00839911/step, 0.698759 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49700500 1834.6820 10442.8229 6831.7224 81.0861 -68129.1984 -481.1824 0.0000 0.0000 22098.3954 -27321.6719 312.3318 -49420.0674 -27148.2900 311.2778 571.0684 581.7325 308936.2729 -11.2440 -11.7315 LDB: ============= START OF LOAD BALANCING ============== 61226.6 LDB: ============== END OF LOAD BALANCING =============== 61226.6 LDB: =============== DONE WITH MIGRATION ================ 61226.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61226.9 LDB: Largest compute 248 load 0.042267 is 14.1% of average load 0.299808 LDB: Average compute 0.010241 is 3.4% of average load 0.299808 LDB: TIME 61226.9 LOAD: AVG 0.299808 MAX 0.319262 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 61226.9 LOAD: AVG 0.299808 MAX 0.319262 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 61226.9 LOAD: AVG 0.299808 MAX 0.316216 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 61226.9 LDB: =============== DONE WITH MIGRATION ================ 61226.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49701000 4.0596 -262.512 197.477 -262.512 273.307 174.395 197.477 174.395 519.787 GPRESSURE: 49701000 45.9694 -323.284 169.808 -210.192 273.609 154.548 87.3424 243.043 509.583 PRESSAVG: 49701000 -7.99397 -14.5294 22.0481 -14.5294 -9.26442 47.2648 22.0481 47.2648 15.4747 GPRESSAVG: 49701000 -7.85266 -16.5884 20.2919 -12.4418 -10.7833 45.6422 23.6936 48.0788 14.4839 TIMING: 49701000 CPU: 61227.1, 0.00836427/step Wall: 61227.1, 0.00836427/step, 0.694699 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49701000 1902.4989 10447.6866 6786.2903 81.7956 -67943.5743 -521.2942 0.0000 0.0000 21815.4850 -27431.1120 308.3333 -49246.5970 -27265.7936 310.7294 265.7176 276.3873 308828.0560 -0.5946 -1.3840 PRESSURE: 49701500 -350.239 36.2123 358.648 36.2123 -402.407 373.898 358.648 373.898 458.927 GPRESSURE: 49701500 -255.95 209.316 271.745 172.716 -495.939 496.664 443.555 447.917 438.397 PRESSAVG: 49701500 1.97148 40.1645 36.0104 40.1645 23.6346 36.337 36.0104 36.337 8.45857 GPRESSAVG: 49701500 1.16314 39.5587 38.7669 39.98 25.9657 36.4534 33.5729 37.75 6.92661 TIMING: 49701500 CPU: 61231.3, 0.0083675/step Wall: 61231.3, 0.0083675/step, 0.693806 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49701500 1853.0989 10277.2252 6796.0691 74.5204 -68043.8996 -572.6699 0.0000 0.0000 21813.5075 -27802.1483 308.3053 -49615.6559 -27634.0752 309.5470 -97.9063 -104.4976 309348.5320 11.3549 11.3518 PRESSURE: 49702000 183.89 -7.13512 -94.5887 -7.13512 496.383 17.4742 -94.5887 17.4742 -18.0521 GPRESSURE: 49702000 370.164 -244.708 -222.096 43.4038 302.052 29.3665 -352.977 -48.5094 76.659 PRESSAVG: 49702000 34.3505 -17.8975 28.8243 -17.8975 -24.4637 40.6756 28.8243 40.6756 -10.3919 GPRESSAVG: 49702000 34.671 -18.5981 27.3755 -18.3969 -26.6567 40.8147 28.6948 40.9278 -11.5744 TIMING: 49702000 CPU: 61235.5, 0.00836691/step Wall: 61235.5, 0.00836691/step, 0.692594 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49702000 1868.8008 10293.7987 6803.9758 84.8814 -68234.4500 -552.7452 0.0000 0.0000 22109.9786 -27625.7600 312.4955 -49735.7386 -27452.6528 308.7662 220.7404 249.6251 308102.6677 -0.1684 -1.1867 LDB: ============= START OF LOAD BALANCING ============== 61240 LDB: ============== END OF LOAD BALANCING =============== 61240 LDB: =============== DONE WITH MIGRATION ================ 61240 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61240.3 LDB: Largest compute 1400 load 0.041805 is 14.0% of average load 0.299297 LDB: Average compute 0.010263 is 3.4% of average load 0.299297 LDB: TIME 61240.3 LOAD: AVG 0.299297 MAX 0.326652 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 61240.3 LOAD: AVG 0.299297 MAX 0.326652 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 61240.3 LOAD: AVG 0.299297 MAX 0.314766 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 61240.3 LDB: =============== DONE WITH MIGRATION ================ 61240.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49702500 559.457 80.9706 -134.639 80.9706 314.231 -53.027 -134.639 -53.027 -212.515 GPRESSURE: 49702500 665.308 184.413 -91.6606 207.471 290.983 -67.1755 -280.636 -220.531 -198.678 PRESSAVG: 49702500 -5.18333 7.87512 30.7624 7.87512 62.7088 62.4487 30.7624 62.4487 -1.52725 GPRESSAVG: 49702500 -4.73199 8.33282 28.5859 9.69746 63.1694 61.6416 32.9551 63.0016 -0.560539 TIMING: 49702500 CPU: 61239.7, 0.00842492/step Wall: 61239.7, 0.00842492/step, 0.696226 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49702500 1846.7151 10528.2865 6810.8414 84.2819 -68073.0390 -599.0550 0.0000 0.0000 22076.8688 -27325.1004 312.0276 -49401.9692 -27160.8943 310.2766 220.3911 252.5379 308904.2543 18.6661 19.2923 PRESSURE: 49703000 23.7018 -276.581 -2.49872 -276.581 -446.845 -114.819 -2.49872 -114.819 148.56 GPRESSURE: 49703000 26.4566 -122.396 -82.2348 -210.223 -295.479 -208.285 162.596 -82.5097 17.3489 PRESSAVG: 49703000 30.6976 40.0698 42.7431 40.0698 -26.338 -37.2496 42.7431 -37.2496 28.7305 GPRESSAVG: 49703000 28.8093 40.0723 42.8838 40.4587 -25.437 -39.9797 42.3305 -37.9925 29.8085 TIMING: 49703000 CPU: 61243.9, 0.00841404/step Wall: 61243.9, 0.00841404/step, 0.694158 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49703000 1922.4360 10333.5328 6810.9882 93.6657 -67863.9188 -569.8279 0.0000 0.0000 21836.9421 -27436.1818 308.6365 -49273.1239 -27263.2276 311.5166 -91.5277 -83.8911 309505.4653 11.0300 11.0603 PRESSURE: 49703500 -204.166 -29.4425 -77.025 -29.4425 -52.9197 322.015 -77.025 322.015 44.3059 GPRESSURE: 49703500 -219.337 -128.702 -107.132 -236.661 68.0987 235.771 -82.3659 101.504 11.3022 PRESSAVG: 49703500 64.3173 47.8836 -5.44786 47.8836 -17.1783 17.7745 -5.44786 17.7745 27.0599 GPRESSAVG: 49703500 66.1868 46.9457 -3.1519 46.4748 -17.1222 18.1444 -6.21064 16.2695 26.7671 TIMING: 49703500 CPU: 61248.1, 0.00841683/step Wall: 61248.1, 0.00841683/step, 0.693219 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49703500 1868.4026 10410.4241 6781.4287 74.7202 -67728.8605 -554.4052 0.0000 0.0000 21645.2177 -27503.0725 305.9268 -49148.2902 -27332.8082 310.0542 -70.9266 -46.6454 311116.5738 24.7330 25.2772 LDB: ============= START OF LOAD BALANCING ============== 61253.5 LDB: ============== END OF LOAD BALANCING =============== 61253.5 LDB: =============== DONE WITH MIGRATION ================ 61253.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61253.8 LDB: Largest compute 1150 load 0.042708 is 14.3% of average load 0.299538 LDB: Average compute 0.010219 is 3.4% of average load 0.299538 LDB: TIME 61253.8 LOAD: AVG 0.299538 MAX 0.318268 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 61253.8 LOAD: AVG 0.299538 MAX 0.318268 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 61253.8 LOAD: AVG 0.299538 MAX 0.315705 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 61253.8 LDB: =============== DONE WITH MIGRATION ================ 61253.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49704000 -700.014 78.7315 292.186 78.7315 -688.34 5.07561 292.186 5.07561 -342.225 GPRESSURE: 49704000 -602.084 101.218 315.188 -8.34151 -751.627 -33.6337 403.272 -63.7302 -376.817 PRESSAVG: 49704000 -67.6825 -41.9059 54.4503 -41.9059 11.7637 -14.0624 54.4503 -14.0624 -16.0221 GPRESSAVG: 49704000 -69.6188 -42.8816 56.6632 -39.4819 12.0671 -14.7842 53.1422 -14.1435 -15.1402 TIMING: 49704000 CPU: 61252.3, 0.0084009/step Wall: 61252.3, 0.00840091/step, 0.690741 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49704000 1894.7031 10316.8539 6784.3708 79.1875 -67873.0234 -673.3311 0.0000 0.0000 21998.3280 -27472.9112 310.9175 -49471.2392 -27305.9206 308.9097 -576.8594 -576.8425 310930.4886 -23.9803 -24.2306 PRESSURE: 49704500 -661.761 3.44583 -19.8312 3.44583 -513.687 -113.775 -19.8312 -113.775 -557.764 GPRESSURE: 49704500 -647.922 -149.694 3.46381 -173.322 -584.537 -195.583 -64.1324 -194.527 -414.357 PRESSAVG: 49704500 -23.2951 -14.2045 19.7262 -14.2045 15.6021 12.5244 19.7262 12.5244 -8.89068 GPRESSAVG: 49704500 -23.9045 -15.5469 19.2531 -12.951 12.4523 9.62022 19.9835 13.1759 -8.40153 TIMING: 49704500 CPU: 61256.5, 0.00833979/step Wall: 61256.5, 0.00833979/step, 0.684558 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49704500 1874.2161 10353.9276 6802.9413 76.0322 -67807.9266 -569.5981 0.0000 0.0000 22079.3880 -27191.0195 312.0632 -49270.4074 -27017.4367 310.5119 -577.7372 -548.9387 311621.1170 -5.5279 -6.6179 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 -51.5946 98.5308 -10.0907 98.5308 35.2001 -120.324 -10.0907 -120.324 -679.461 GPRESSURE: 49705000 -108.915 113.17 4.3099 65.2437 90.4479 -115.117 170.781 -163.951 -650.852 PRESSAVG: 49705000 0.0760481 58.9094 -25.6667 58.9094 17.4258 -40.423 -25.6667 -40.423 39.5165 GPRESSAVG: 49705000 2.28054 57.6934 -24.4465 58.4366 16.5933 -41.2902 -24.5234 -39.9614 41.1697 TIMING: 49705000 CPU: 61260.7, 0.00837478/step Wall: 61260.7, 0.00837478/step, 0.686267 hours remaining, 3888.156250 MB of memory 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 1853.8210 10302.0182 6801.6823 91.2759 -67770.1716 -594.9475 0.0000 0.0000 21917.4485 -27398.8732 309.7744 -49316.3216 -27222.4764 309.8815 -231.9518 -223.1063 311048.2625 19.0061 20.0145 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49705000 PRESSURE: 49705500 -107.907 -172.249 168.669 -172.249 -1140.94 -102.137 168.669 -102.137 204.118 GPRESSURE: 49705500 -111.161 -261.919 91.4698 -201.847 -1021.52 61.6845 25.9542 -162.354 177.831 PRESSAVG: 49705500 -11.6378 -40.581 15.0225 -40.581 -9.41329 -0.393669 15.0225 -0.393669 30.1303 GPRESSAVG: 49705500 -13.5087 -41.9492 13.0796 -40.1778 -7.74708 -0.461438 14.3864 -2.47153 30.3501 TIMING: 49705500 CPU: 61264.9, 0.00836155/step Wall: 61264.9, 0.00836155/step, 0.684022 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49705500 1888.1603 10335.6624 6822.2214 78.9047 -67646.2982 -628.8611 0.0000 0.0000 22114.3695 -27035.8410 312.5576 -49150.2105 -26860.2215 310.5703 -348.2419 -318.2824 311410.1808 3.0264 3.0314 LDB: ============= START OF LOAD BALANCING ============== 61266.8 LDB: ============== END OF LOAD BALANCING =============== 61266.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 61266.8 LDB: ============= START OF LOAD BALANCING ============== 61267.2 LDB: Largest compute 2942 load 0.043926 is 14.7% of average load 0.299232 LDB: Average compute 0.010223 is 3.4% of average load 0.299232 LDB: TIME 61267.2 LOAD: AVG 0.299232 MAX 0.318406 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 61267.2 LOAD: AVG 0.299232 MAX 0.318406 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 61267.2 LOAD: AVG 0.299232 MAX 0.315645 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 61267.2 LDB: =============== DONE WITH MIGRATION ================ 61267.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49706000 -196.024 105.604 213.569 105.604 -308.107 89.2419 213.569 89.2419 198.612 GPRESSURE: 49706000 -324.417 -68.0136 127.136 135.831 -278.802 178.108 171.072 -111.616 344.033 PRESSAVG: 49706000 -39.1786 -1.63699 -5.08551 -1.63699 12.1898 8.3242 -5.08551 8.3242 -16.3389 GPRESSAVG: 49706000 -36.6823 -1.78425 -4.20378 -0.784717 12.4486 9.58445 -1.20532 9.05954 -17.1093 TIMING: 49706000 CPU: 61269.1, 0.00837493/step Wall: 61269.1, 0.00837493/step, 0.683953 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49706000 1852.1921 10362.9625 6817.1125 69.5268 -67535.4392 -730.3798 0.0000 0.0000 21853.1927 -27310.8325 308.8662 -49164.0252 -27139.9045 311.2840 -101.8395 -86.3952 312065.5978 -14.4426 -13.7810 PRESSURE: 49706500 502.027 209.656 18.9206 209.656 192.834 53.2916 18.9206 53.2916 -296.471 GPRESSURE: 49706500 671.883 215.455 -104.94 -95.536 84.6405 -0.800885 93.2874 127.881 -319.435 PRESSAVG: 49706500 -46.518 21.7914 75.9139 21.7914 74.9007 -8.82451 75.9139 -8.82451 8.2606 GPRESSAVG: 49706500 -45.7265 22.1579 75.1656 21.0486 74.9096 -9.86037 75.206 -10.0246 7.91733 TIMING: 49706500 CPU: 61273.2, 0.00835717/step Wall: 61273.2, 0.00835717/step, 0.681342 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49706500 1845.3851 10417.3612 6794.6457 75.2025 -67863.6730 -532.6222 0.0000 0.0000 22090.1125 -27173.5881 312.2148 -49263.7006 -27009.8589 310.3520 132.7967 145.6963 310897.9076 12.2144 12.3668 PRESSURE: 49707000 138.211 -334.284 13.0724 -334.284 972.626 162.849 13.0724 162.849 305.27 GPRESSURE: 49707000 244.138 -199.473 -108.013 -362.538 1082.25 134.337 90.953 218.525 166.268 PRESSAVG: 49707000 -75.4058 -2.99335 14.8681 -2.99335 92.4137 -5.41893 14.8681 -5.41893 19.7436 GPRESSAVG: 49707000 -75.7548 -4.43402 15.5117 -4.7956 92.1113 -4.93857 14.079 -5.21981 19.5292 TIMING: 49707000 CPU: 61277.4, 0.00839814/step Wall: 61277.4, 0.00839814/step, 0.683515 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49707000 1909.2350 10450.8989 6837.1298 81.6972 -68061.5776 -390.6617 0.0000 0.0000 21991.4235 -27181.8549 310.8199 -49173.2784 -27012.2828 310.8938 472.0357 497.5530 311260.5119 12.2505 11.9619 LDB: ============= START OF LOAD BALANCING ============== 61280.2 LDB: ============== END OF LOAD BALANCING =============== 61280.2 LDB: =============== DONE WITH MIGRATION ================ 61280.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61280.6 LDB: Largest compute 2942 load 0.041506 is 13.9% of average load 0.299589 LDB: Average compute 0.010264 is 3.4% of average load 0.299589 LDB: TIME 61280.6 LOAD: AVG 0.299589 MAX 0.323827 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 61280.6 LOAD: AVG 0.299589 MAX 0.323827 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 61280.6 LOAD: AVG 0.299589 MAX 0.315648 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 61280.6 LDB: =============== DONE WITH MIGRATION ================ 61280.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49707500 -431.485 -190.414 32.6118 -190.414 -314.818 -158.882 32.6118 -158.882 -554.36 GPRESSURE: 49707500 -413.381 -278.763 -32.861 -134.135 -307.601 -196.649 -158.449 -259.742 -541.1 PRESSAVG: 49707500 -15.8978 -55.7202 -32.5183 -55.7202 6.49733 24.3333 -32.5183 24.3333 -7.73828 GPRESSAVG: 49707500 -17.737 -55.145 -30.7616 -54.626 7.40892 23.515 -32.3492 25.9042 -9.33656 TIMING: 49707500 CPU: 61281.6, 0.0084247/step Wall: 61281.6, 0.0084247/step, 0.684507 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49707500 1909.7751 10349.4605 6826.7716 112.8313 -67839.8169 -739.4164 0.0000 0.0000 22181.0197 -27199.3752 313.4996 -49380.3949 -27029.4723 311.2643 -433.5544 -420.6940 310455.9035 -5.7129 -6.5549 PRESSURE: 49708000 -276.328 -393.449 532.833 -393.449 420.342 -340.356 532.833 -340.356 -824.31 GPRESSURE: 49708000 -227.745 -503.1 648.29 -288.263 285.551 -457.683 511.278 -178.286 -660.121 PRESSAVG: 49708000 -21.1825 -28.2807 7.41897 -28.2807 40.2995 24.927 7.41897 24.927 -1.7316 GPRESSAVG: 49708000 -20.5387 -30.38 7.68686 -26.4319 40.0562 25.1507 11.9986 27.5788 -1.65261 TIMING: 49708000 CPU: 61285.9, 0.008475/step Wall: 61285.9, 0.008475/step, 0.687417 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49708000 1894.3569 10421.8132 6760.9356 73.0796 -67878.1690 -522.5062 0.0000 0.0000 21872.3932 -27378.0968 309.1376 -49250.4900 -27210.0342 310.3271 -226.7654 -200.7716 311209.8636 5.7951 5.9550 PRESSURE: 49708500 400.91 90.4005 -75.4979 90.4005 273.342 125.897 -75.4979 125.897 487.081 GPRESSURE: 49708500 454.202 -25.2439 -86.3421 199.757 273.465 -9.04115 -114.574 173.653 463.776 PRESSAVG: 49708500 8.00032 -32.3801 -15.9189 -32.3801 5.8721 -10.2272 -15.9189 -10.2272 -7.40558 GPRESSAVG: 49708500 7.70958 -33.3179 -14.7514 -32.8426 5.98714 -10.5581 -15.8916 -9.96872 -7.18117 TIMING: 49708500 CPU: 61290.1, 0.00844633/step Wall: 61290.1, 0.00844633/step, 0.683918 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49708500 1905.2800 10355.5390 6822.1869 86.5378 -67857.5767 -438.6792 0.0000 0.0000 22087.0862 -27039.6259 312.1720 -49126.7122 -26867.4242 311.0008 387.1109 397.1476 311085.5156 2.1556 2.1718 LDB: ============= START OF LOAD BALANCING ============== 61293.8 LDB: ============== END OF LOAD BALANCING =============== 61293.8 LDB: =============== DONE WITH MIGRATION ================ 61293.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61294.1 LDB: Largest compute 89 load 0.040240 is 13.4% of average load 0.299838 LDB: Average compute 0.010211 is 3.4% of average load 0.299838 LDB: TIME 61294.1 LOAD: AVG 0.299838 MAX 0.3238 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 61294.1 LOAD: AVG 0.299838 MAX 0.3238 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 61294.1 LOAD: AVG 0.299838 MAX 0.315198 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 61294.1 LDB: =============== DONE WITH MIGRATION ================ 61294.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49709000 -659.965 -164.675 524.166 -164.675 -282.589 -103.939 524.166 -103.939 -306.227 GPRESSURE: 49709000 -499.256 -190.696 425.43 -145.438 -271.712 -9.23421 491.117 -366.955 -386.432 PRESSAVG: 49709000 27.1373 35.955 -27.4775 35.955 14.0501 24.8044 -27.4775 24.8044 -11.8707 GPRESSAVG: 49709000 25.9291 36.0442 -28.0523 33.3235 15.171 25.1137 -29.0496 23.7403 -12.4019 TIMING: 49709000 CPU: 61294.3, 0.00846359/step Wall: 61294.3, 0.00846359/step, 0.68414 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49709000 1885.4602 10471.1767 6823.2089 79.6749 -67919.6790 -538.3896 0.0000 0.0000 22054.4382 -27144.1098 311.7105 -49198.5480 -26985.7014 311.7757 -416.2606 -385.8002 310813.4426 9.7722 9.5661 PRESSURE: 49709500 129.327 170.4 -217.577 170.4 396.738 74.6778 -217.577 74.6778 -199.172 GPRESSURE: 49709500 120.061 207.275 -34.4821 275.511 340.958 -89.3668 -205.099 2.53621 -129.744 PRESSAVG: 49709500 11.6248 -0.964999 30.2813 -0.964999 -19.7994 59.1524 30.2813 59.1524 -21.9385 GPRESSAVG: 49709500 14.1012 -1.33257 33.6463 0.526662 -20.6977 60.0024 29.5824 59.4991 -21.0683 TIMING: 49709500 CPU: 61298.5, 0.00835948/step Wall: 61298.5, 0.00835948/step, 0.674563 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49709500 1866.1707 10421.0848 6899.8171 81.2677 -67932.8820 -534.2192 0.0000 0.0000 22009.1004 -27189.6605 311.0698 -49198.7609 -27025.5811 311.9475 108.9642 110.4249 311159.5671 -10.0377 -9.2216 WRITING COORDINATES TO DCD FILE AT STEP 49710000 WRITING COORDINATES TO RESTART FILE AT STEP 49710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49710000 -311.636 -42.254 -67.3654 -42.254 -370.234 330.288 -67.3654 330.288 -377.195 GPRESSURE: 49710000 -509.844 -116.88 17.1051 24.3788 -248.04 454.816 -20.8255 283.959 -263.198 PRESSAVG: 49710000 1.02525 -49.3332 -20.8685 -49.3332 26.1563 6.32878 -20.8685 6.32878 30.5361 GPRESSAVG: 49710000 -0.0434472 -49.2013 -24.967 -48.8209 26.5184 8.20375 -20.5542 1.48355 29.2082 TIMING: 49710000 CPU: 61302.7, 0.00839791/step Wall: 61302.7, 0.00839791/step, 0.676498 hours remaining, 3888.156250 MB of memory 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 1865.8310 10328.1926 6812.2522 81.7332 -67626.8741 -741.9365 0.0000 0.0000 21985.4038 -27295.3977 310.7348 -49280.8016 -27123.6131 311.2471 -353.0218 -340.3606 311823.2065 19.2392 18.5610 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49710000 LDB: ============= START OF LOAD BALANCING ============== 61307.2 LDB: ============== END OF LOAD BALANCING =============== 61307.2 LDB: =============== DONE WITH MIGRATION ================ 61307.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61307.5 LDB: Largest compute 1282 load 0.041954 is 14.0% of average load 0.299074 LDB: Average compute 0.010228 is 3.4% of average load 0.299074 LDB: TIME 61307.5 LOAD: AVG 0.299074 MAX 0.324311 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 61307.5 LOAD: AVG 0.299074 MAX 0.324311 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 61307.5 LOAD: AVG 0.299074 MAX 0.315145 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 61307.5 LDB: =============== DONE WITH MIGRATION ================ 61307.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49710500 -138.359 -335.43 119.56 -335.43 -77.4748 260.743 119.56 260.743 -116.914 GPRESSURE: 49710500 -81.5068 -392.514 88.0308 -261.24 -27.3196 181.157 137.004 452.633 -173.465 PRESSAVG: 49710500 -7.58649 68.5716 5.54431 68.5716 36.7312 56.9646 5.54431 56.9646 3.90868 GPRESSAVG: 49710500 -7.23539 67.2679 6.49685 69.082 35.7657 54.2286 6.45652 54.733 4.69851 TIMING: 49710500 CPU: 61306.9, 0.00841858/step Wall: 61306.9, 0.00841858/step, 0.676994 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49710500 1846.7759 10470.7693 6874.2567 101.9844 -67990.2977 -524.6196 0.0000 0.0000 21993.3422 -27227.7888 310.8470 -49221.1310 -27052.0271 310.8586 -110.9157 -94.0970 311217.8687 11.0178 11.0763 PRESSURE: 49711000 599.518 -186.308 10.2907 -186.308 -228.35 -119.086 10.2907 -119.086 -427.09 GPRESSURE: 49711000 544.125 -197.405 -160.247 -220.72 -115.792 -90.6647 79.5916 -104.007 -335.405 PRESSAVG: 49711000 51.9194 -35.3259 -22.348 -35.3259 -6.1902 122.347 -22.348 122.347 -18.2767 GPRESSAVG: 49711000 51.8112 -33.0592 -23.3912 -35.3364 -5.51522 122.539 -22.103 122.331 -20.0219 TIMING: 49711000 CPU: 61311.1, 0.00841651/step Wall: 61311.1, 0.00841651/step, 0.675659 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49711000 1874.3651 10338.0633 6817.2129 82.1747 -67913.4032 -448.4627 0.0000 0.0000 22075.5817 -27174.4681 312.0094 -49250.0498 -27004.2555 310.8139 -18.6409 30.9759 310418.4120 9.1508 8.7580 PRESSURE: 49711500 -97.8322 94.0973 -103.819 94.0973 50.2196 -318.215 -103.819 -318.215 -291.477 GPRESSURE: 49711500 -91.4327 149.642 -16.1839 -32.1869 183.033 -315.06 -21.0577 -338.604 -355.256 PRESSAVG: 49711500 -15.7364 -7.13831 15.6284 -7.13831 43.0275 9.88493 15.6284 9.88493 23.9256 GPRESSAVG: 49711500 -14.5681 -7.83245 15.737 -9.0899 42.299 9.49649 15.9842 10.9989 22.9216 TIMING: 49711500 CPU: 61315.3, 0.00841541/step Wall: 61315.3, 0.00841541/step, 0.674401 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49711500 1905.9400 10430.4040 6885.3094 84.0365 -67639.3075 -627.8387 0.0000 0.0000 21879.2582 -27082.1982 309.2346 -48961.4564 -26917.9110 310.6371 -113.0299 -87.8853 311859.4150 17.0722 16.8842 LDB: ============= START OF LOAD BALANCING ============== 61320.7 LDB: ============== END OF LOAD BALANCING =============== 61320.7 LDB: =============== DONE WITH MIGRATION ================ 61320.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61321 LDB: Largest compute 1414 load 0.041343 is 13.9% of average load 0.298333 LDB: Average compute 0.010201 is 3.4% of average load 0.298333 LDB: TIME 61321 LOAD: AVG 0.298333 MAX 0.317787 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 61321 LOAD: AVG 0.298333 MAX 0.317787 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 61321 LOAD: AVG 0.298333 MAX 0.314481 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 61321 LDB: =============== DONE WITH MIGRATION ================ 61321 Info: useSync: 1 useProxySync: 0 PRESSURE: 49712000 -517.054 454.242 -240.745 454.242 -210.926 85.6106 -240.745 85.6106 -413.449 GPRESSURE: 49712000 -326.722 289.089 -242.576 390.987 -449.231 236.057 -204.377 73.0814 -343.848 PRESSAVG: 49712000 -29.2199 10.0138 37.6482 10.0138 23.1369 -30.9772 37.6482 -30.9772 -5.16538 GPRESSAVG: 49712000 -29.4779 8.58686 35.8024 9.68447 24.1884 -32.7084 38.2334 -32.3183 -5.17265 TIMING: 49712000 CPU: 61319.5, 0.00839305/step Wall: 61319.5, 0.00839305/step, 0.671444 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49712000 1894.3494 10309.3740 6830.8862 81.2565 -67445.7174 -727.3588 0.0000 0.0000 21886.8940 -27170.3161 309.3425 -49057.2101 -26992.6172 311.2274 -380.4763 -373.2673 312253.6769 -3.7495 -3.4874 PRESSURE: 49712500 248.912 -125.048 397.935 -125.048 441.887 431.798 397.935 431.798 59.0013 GPRESSURE: 49712500 297.438 -239.255 353.613 30.0669 334.786 313.414 321.162 528.659 130.719 PRESSAVG: 49712500 52.1623 -34.1971 -36.8221 -34.1971 -9.28057 -25.2019 -36.8221 -25.2019 -7.4177 GPRESSAVG: 49712500 50.9858 -35.1839 -36.7082 -34.2547 -10.7107 -25.9859 -38.8286 -23.5996 -8.07123 TIMING: 49712500 CPU: 61323.7, 0.00838035/step Wall: 61323.7, 0.00838035/step, 0.669264 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49712500 1848.0937 10404.0420 6937.0504 88.7461 -67815.8101 -534.8849 0.0000 0.0000 21830.0715 -27242.6913 308.5394 -49072.7628 -27073.9064 309.4612 249.9336 254.3148 310918.9397 11.8214 10.7346 PRESSURE: 49713000 173.211 -140.565 -49.1635 -140.565 466.427 151.375 -49.1635 151.375 937.833 GPRESSURE: 49713000 280.989 -1.37162 -46.4651 -79.4835 337.121 -153.615 -23.9724 235.546 1031.62 PRESSAVG: 49713000 38.602 -40.1853 11.688 -40.1853 2.20067 62.6661 11.688 62.6661 -10.0805 GPRESSAVG: 49713000 39.7584 -38.2573 11.4423 -43.2283 3.30568 62.7415 12.1003 62.6021 -11.5695 TIMING: 49713000 CPU: 61327.9, 0.00841425/step Wall: 61327.9, 0.00841425/step, 0.670803 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49713000 1902.5295 10311.9979 6848.2969 81.8743 -67811.6888 -503.7855 0.0000 0.0000 22202.7724 -26968.0033 313.8071 -49170.7757 -26793.1645 311.7508 525.8236 549.9116 310157.4349 10.2407 10.4982 PRESSURE: 49713500 751.752 -8.92827 -152.302 -8.92827 -302.774 -374.012 -152.302 -374.012 20.377 GPRESSURE: 49713500 748.301 -25.2943 -227.199 -54.106 -166.002 -120.413 -62.0934 -243.741 -61.1074 PRESSAVG: 49713500 -53.3841 -2.40612 17.019 -2.40612 20.6069 19.4518 17.019 19.4518 4.14004 GPRESSAVG: 49713500 -54.2778 -3.88157 17.1425 -0.391953 21.0721 19.2905 18.5174 21.6836 3.56956 TIMING: 49713500 CPU: 61332.1, 0.0083558/step Wall: 61332.1, 0.0083558/step, 0.664982 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49713500 1889.4665 10276.0809 6811.6260 85.3634 -67757.1042 -508.4656 0.0000 0.0000 22192.9035 -27010.1295 313.6676 -49203.0330 -26834.3334 311.6384 156.4518 173.7306 311752.4221 -9.5457 -9.8787 LDB: ============= START OF LOAD BALANCING ============== 61334.1 LDB: ============== END OF LOAD BALANCING =============== 61334.1 LDB: =============== DONE WITH MIGRATION ================ 61334.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61334.4 LDB: Largest compute 89 load 0.042297 is 14.1% of average load 0.299021 LDB: Average compute 0.010223 is 3.4% of average load 0.299021 LDB: TIME 61334.4 LOAD: AVG 0.299021 MAX 0.321264 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 61334.4 LOAD: AVG 0.299021 MAX 0.321264 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 61334.4 LOAD: AVG 0.299021 MAX 0.315039 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 61334.4 LDB: =============== DONE WITH MIGRATION ================ 61334.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49714000 444.502 221.009 -318.146 221.009 190.653 9.23914 -318.146 9.23914 -267.708 GPRESSURE: 49714000 433.967 297.982 -529.847 82.7278 151.894 32.863 -323.223 170.032 -172.505 PRESSAVG: 49714000 -25.6348 -27.4548 25.4039 -27.4548 0.246159 5.50036 25.4039 5.50036 14.8846 GPRESSAVG: 49714000 -25.0502 -26.7462 26.2071 -26.2395 -2.76151 4.69513 22.8847 4.58015 16.1498 TIMING: 49714000 CPU: 61336.3, 0.00843771/step Wall: 61336.3, 0.00843771/step, 0.67033 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49714000 1876.2587 10538.2161 6800.3526 81.1452 -67767.1099 -548.3826 0.0000 0.0000 21883.0297 -27136.4903 309.2879 -49019.5201 -26961.2608 310.8267 122.4823 137.7856 312049.8237 -3.5014 -3.8873 PRESSURE: 49714500 -120.227 74.4656 -481.879 74.4656 -511.287 195.406 -481.879 195.406 426.483 GPRESSURE: 49714500 -74.0071 157.814 -340.725 1.97218 -356.587 75.254 -575.685 192.407 349.905 PRESSAVG: 49714500 -59.372 26.4602 28.3439 26.4602 26.5533 -40.8595 28.3439 -40.8595 -3.21242 GPRESSAVG: 49714500 -58.4437 26.0954 29.7494 27.8305 27.7451 -42.5078 28.579 -43.5847 -3.10207 TIMING: 49714500 CPU: 61340.5, 0.00838209/step Wall: 61340.5, 0.00838209/step, 0.664746 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49714500 1814.9137 10457.1652 6791.1041 77.6491 -67941.7762 -447.0436 0.0000 0.0000 22136.7717 -27111.2160 312.8742 -49247.9877 -26943.8823 311.7257 -68.3439 -26.8963 311098.5494 -12.0104 -11.2669 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 282.082 -51.5474 -105.62 -51.5474 487.833 -2.21888 -105.62 -2.21888 676.837 GPRESSURE: 49715000 285.204 -230.914 -309.807 -192.441 597.622 57.9495 -8.00308 -81.005 664.513 PRESSAVG: 49715000 -47.4841 -23.8398 -20.8878 -23.8398 34.5854 35.4777 -20.8878 35.4777 5.59578 GPRESSAVG: 49715000 -47.4636 -25.1396 -21.6341 -25.4078 34.8969 35.1691 -19.4986 33.8815 4.74059 TIMING: 49715000 CPU: 61344.7, 0.00843593/step Wall: 61344.7, 0.00843593/step, 0.667845 hours remaining, 3888.156250 MB of memory 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 1921.0761 10262.4747 6843.8107 85.8155 -67846.7810 -427.4256 0.0000 0.0000 21839.4228 -27321.6066 308.6716 -49161.0295 -27151.3130 310.4197 482.2509 515.7795 309790.2120 -2.4343 -2.6087 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49715000 LDB: ============= START OF LOAD BALANCING ============== 61347.6 LDB: ============== END OF LOAD BALANCING =============== 61347.6 LDB: =============== DONE WITH MIGRATION ================ 61347.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61347.9 LDB: Largest compute 140 load 0.046405 is 15.4% of average load 0.300674 LDB: Average compute 0.010248 is 3.4% of average load 0.300674 LDB: TIME 61347.9 LOAD: AVG 0.300674 MAX 0.33025 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 61347.9 LOAD: AVG 0.300674 MAX 0.33025 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 61347.9 LOAD: AVG 0.300674 MAX 0.316909 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 61347.9 LDB: =============== DONE WITH MIGRATION ================ 61347.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49715500 -244.223 261.018 358.813 261.018 43.9693 -429.314 358.813 -429.314 -397.9 GPRESSURE: 49715500 -226.266 245.454 420.999 271.711 69.2182 -236.505 554.226 -309.829 -433.973 PRESSAVG: 49715500 -3.37369 -33.4578 25.2299 -33.4578 8.69817 29.1583 25.2299 29.1583 14.2539 GPRESSAVG: 49715500 -2.61249 -30.9753 25.4586 -32.2696 8.93534 30.3815 26.7025 29.0478 14.4699 TIMING: 49715500 CPU: 61349, 0.00844035/step Wall: 61349, 0.00844035/step, 0.667022 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49715500 1904.6447 10316.9249 6781.6374 81.5239 -67654.1132 -603.1717 0.0000 0.0000 21955.3468 -27217.2073 310.3100 -49172.5541 -27048.6246 309.9556 -199.3844 -197.0068 310783.9350 6.5261 6.9309 PRESSURE: 49716000 436.441 104.395 298.661 104.395 385.99 208.739 298.661 208.739 132.162 GPRESSURE: 49716000 408.697 -43.8887 64.8884 171.82 329.075 148.216 224.356 146.668 332.93 PRESSAVG: 49716000 -48.7994 -51.7591 31.2732 -51.7591 44.6786 -21.0958 31.2732 -21.0958 -11.3444 GPRESSAVG: 49716000 -48.7731 -51.9189 29.2777 -51.5257 41.8415 -21.7099 30.8049 -24.6244 -10.7187 TIMING: 49716000 CPU: 61353.2, 0.00845305/step Wall: 61353.2, 0.00845305/step, 0.666852 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49716000 1889.7564 10272.3515 6817.3181 84.4116 -67788.8961 -415.0276 0.0000 0.0000 21960.7813 -27179.3049 310.3868 -49140.0862 -27013.6152 310.8382 318.1975 356.9007 310768.1016 -5.1551 -5.8834 PRESSURE: 49716500 865.911 86.4693 -68.0053 86.4693 309.369 236.007 -68.0053 236.007 -490.029 GPRESSURE: 49716500 703.129 175.086 60.4828 109.424 258.987 -10.1277 -396.808 210.492 -282.141 PRESSAVG: 49716500 -47.7593 -59.1168 9.4881 -59.1168 18.2274 -25.8816 9.4881 -25.8816 39.2253 GPRESSAVG: 49716500 -48.0319 -59.2266 11.0565 -59.2119 17.8104 -28.4155 8.4097 -22.8123 38.8713 TIMING: 49716500 CPU: 61357.4, 0.00845612/step Wall: 61357.4, 0.00845612/step, 0.66592 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49716500 1868.8779 10214.9819 6808.7654 90.6769 -68069.6734 -323.7030 0.0000 0.0000 21832.1823 -27577.8919 308.5693 -49410.0742 -27406.5362 310.1083 228.4173 226.6584 309968.7416 3.2312 2.8833 LDB: ============= START OF LOAD BALANCING ============== 61361.1 LDB: ============== END OF LOAD BALANCING =============== 61361.1 LDB: =============== DONE WITH MIGRATION ================ 61361.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61361.4 LDB: Largest compute 1458 load 0.040702 is 13.6% of average load 0.299590 LDB: Average compute 0.010245 is 3.4% of average load 0.299590 LDB: TIME 61361.4 LOAD: AVG 0.29959 MAX 0.32187 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 61361.4 LOAD: AVG 0.29959 MAX 0.32187 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 61361.4 LOAD: AVG 0.29959 MAX 0.315392 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 61361.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 61361.4 PRESSURE: 49717000 324.608 -49.59 348.718 -49.59 -564.032 241.947 348.718 241.947 665.264 GPRESSURE: 49717000 243.815 -195.948 185.057 -362.343 -386.612 356.581 294.646 225.361 640.459 PRESSAVG: 49717000 -37.8396 -1.23918 46.6234 -1.23918 45.8596 55.6437 46.6234 55.6437 8.53383 GPRESSAVG: 49717000 -37.5202 -1.79439 43.5024 -0.952775 47.0983 56.9916 46.7687 54.8354 8.7187 TIMING: 49717000 CPU: 61361.6, 0.00841979/step Wall: 61361.6, 0.00841979/step, 0.661889 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49717000 1851.1007 10499.4292 6794.8313 86.7219 -67800.6470 -605.4274 0.0000 0.0000 21831.6011 -27342.3903 308.5610 -49173.9914 -27178.7603 309.7123 141.9467 165.8873 311072.8717 5.5179 6.0989 PRESSURE: 49717500 -224.384 99.0562 413.19 99.0562 142.988 -252.706 413.19 -252.706 196.3 GPRESSURE: 49717500 -138.317 -13.2512 454.163 170.686 119.28 -235.777 434.277 -172.784 128.136 PRESSAVG: 49717500 25.2422 18.9 43.6513 18.9 -12.9948 0.954435 43.6513 0.954435 -20.7631 GPRESSAVG: 49717500 23.5522 22.1281 43.5584 17.14 -13.7478 3.63233 42.4018 1.54899 -20.3959 TIMING: 49717500 CPU: 61365.9, 0.00847299/step Wall: 61365.9, 0.00847299/step, 0.664895 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49717500 1842.9898 10323.3434 6803.6373 83.6599 -67947.1063 -359.1358 0.0000 0.0000 21876.2543 -27376.3574 309.1922 -49252.6117 -27198.4195 309.7325 38.3014 36.3664 312190.0219 -2.8386 -3.5305 PRESSURE: 49718000 486.988 -35.7336 83.8109 -35.7336 -56.3607 -146.225 83.8109 -146.225 439.161 GPRESSURE: 49718000 490.27 65.3151 117.666 -25.9429 46.0632 -116.759 87.0851 -87.7512 451.063 PRESSAVG: 49718000 32.0482 -20.6327 28.6274 -20.6327 34.1235 -23.3125 28.6274 -23.3125 7.00275 GPRESSAVG: 49718000 31.6022 -20.9758 28.0148 -23.2276 34.1275 -25.4096 30.4038 -21.9129 8.54032 TIMING: 49718000 CPU: 61370.1, 0.0084556/step Wall: 61370.1, 0.0084556/step, 0.662355 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49718000 1878.4225 10368.4840 6827.2941 110.2088 -67874.0442 -439.0260 0.0000 0.0000 21834.8985 -27293.7624 308.6076 -49128.6608 -27123.5914 310.1686 289.9294 329.1319 311341.0184 24.3915 24.7567 LDB: ============= START OF LOAD BALANCING ============== 61374.6 LDB: ============== END OF LOAD BALANCING =============== 61374.6 LDB: =============== DONE WITH MIGRATION ================ 61374.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61374.9 LDB: Largest compute 128 load 0.042739 is 14.3% of average load 0.298868 LDB: Average compute 0.010205 is 3.4% of average load 0.298868 LDB: TIME 61374.9 LOAD: AVG 0.298868 MAX 0.319155 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 61374.9 LOAD: AVG 0.298868 MAX 0.319155 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 61374.9 LOAD: AVG 0.298868 MAX 0.31519 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 61374.9 LDB: =============== DONE WITH MIGRATION ================ 61375 Info: useSync: 1 useProxySync: 0 PRESSURE: 49718500 -34.7792 181.738 -53.5416 181.738 -349.265 30.4132 -53.5416 30.4132 -324.288 GPRESSURE: 49718500 -6.63639 302.428 -68.464 37.9294 -312.267 -38.2469 170.11 42.1414 -256.498 PRESSAVG: 49718500 -60.6355 -7.64129 2.50454 -7.64129 47.7561 -39.6575 2.50454 -39.6575 2.47457 GPRESSAVG: 49718500 -60.6049 -9.19735 0.421495 -5.87706 48.0296 -39.0138 0.732769 -39.6443 1.03179 TIMING: 49718500 CPU: 61374.3, 0.00848144/step Wall: 61374.3, 0.00848144/step, 0.663202 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49718500 1867.0182 10483.4160 6760.1025 93.5097 -67683.3675 -662.2626 0.0000 0.0000 21986.8501 -27154.7336 310.7553 -49141.5837 -26982.7230 311.0324 -236.1110 -191.8004 312499.4139 -3.4683 -3.8478 PRESSURE: 49719000 -534.401 -102.682 117.021 -102.682 101.387 33.3912 117.021 33.3912 240.757 GPRESSURE: 49719000 -309.433 -239.633 180.402 -264.881 -3.47203 -76.3219 30.0864 18.8191 181.796 PRESSAVG: 49719000 -46.4694 -13.4872 29.7151 -13.4872 6.53965 -49.2414 29.7151 -49.2414 6.20418 GPRESSAVG: 49719000 -44.8385 -12.1396 31.7925 -17.1113 4.32684 -48.8436 28.3794 -48.9881 5.76113 TIMING: 49719000 CPU: 61378.6, 0.00845848/step Wall: 61378.6, 0.00845849/step, 0.660232 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49719000 1862.6603 10286.3029 6796.3362 84.5547 -67646.2278 -555.1332 0.0000 0.0000 22087.3470 -27084.1599 312.1757 -49171.5069 -26902.2598 310.9068 -64.0854 -43.7033 311268.5373 -11.2419 -11.5835 PRESSURE: 49719500 -213.762 89.3743 79.575 89.3743 4.0024 -107.212 79.575 -107.212 -141.579 GPRESSURE: 49719500 -145.677 130.518 33.2551 158.736 -55.2454 -77.6525 -34.3651 -201.165 -176.854 PRESSAVG: 49719500 15.3234 -4.15674 -17.0614 -4.15674 1.71962 -19.3884 -17.0614 -19.3884 -0.3838 GPRESSAVG: 49719500 14.436 -2.90356 -18.1652 -3.81126 -0.0137405 -21.531 -17.0053 -19.2093 0.90784 TIMING: 49719500 CPU: 61382.8, 0.0084235/step Wall: 61382.8, 0.0084235/step, 0.656331 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49719500 1900.7873 10433.7874 6804.7297 78.5120 -67479.1275 -666.6913 0.0000 0.0000 22055.4882 -26872.5142 311.7254 -48928.0024 -26689.6819 312.2420 -117.1129 -125.9254 312012.2142 5.5531 5.1100 LDB: ============= START OF LOAD BALANCING ============== 61388.1 LDB: ============== END OF LOAD BALANCING =============== 61388.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 61388.2 LDB: ============= START OF LOAD BALANCING ============== 61388.5 LDB: Largest compute 128 load 0.042914 is 14.3% of average load 0.299765 LDB: Average compute 0.010234 is 3.4% of average load 0.299765 LDB: TIME 61388.5 LOAD: AVG 0.299765 MAX 0.33311 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 61388.5 LOAD: AVG 0.299765 MAX 0.33311 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 61388.5 LOAD: AVG 0.299765 MAX 0.316059 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 61388.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 61388.5 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 187.86 240.957 334.081 240.957 159.717 -76.1939 334.081 -76.1939 -118.349 GPRESSURE: 49720000 221.627 220.771 338.43 112.538 124.44 35.847 275.36 -72.3119 -76.5085 PRESSAVG: 49720000 -23.5693 33.733 -45.8534 33.733 6.3071 8.6184 -45.8534 8.6184 -23.5078 GPRESSAVG: 49720000 -23.246 33.3753 -46.6352 32.0265 6.19739 9.95915 -45.7091 6.89863 -25.0683 TIMING: 49720000 CPU: 61387.1, 0.00856084/step Wall: 61387.1, 0.00856084/step, 0.665843 hours remaining, 3888.156250 MB of memory 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 1894.4981 10292.7879 6780.7172 82.8027 -67845.1236 -399.6696 0.0000 0.0000 22020.6883 -27173.2990 311.2335 -49193.9873 -27004.3957 311.3086 76.4091 89.8526 311428.1816 -13.5900 -14.0390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49720000 PRESSURE: 49720500 -308.663 211.348 47.8679 211.348 63.8474 37.5543 47.8679 37.5543 -73.2244 GPRESSURE: 49720500 -260.928 163.09 -1.64941 79.0932 35.845 7.89236 70.7322 -92.2293 -51.4357 PRESSAVG: 49720500 33.5885 38.6658 -2.69582 38.6658 -32.8991 -22.8015 -2.69582 -22.8015 20.611 GPRESSAVG: 49720500 32.0575 38.2658 -2.73235 37.8844 -31.1959 -24.5595 -1.01833 -23.5168 21.4283 TIMING: 49720500 CPU: 61391.2, 0.00839605/step Wall: 61391.2, 0.00839605/step, 0.65186 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49720500 1829.2319 10351.7877 6784.0204 88.1067 -67686.4056 -622.8798 0.0000 0.0000 21869.4010 -27386.7376 309.0953 -49256.1386 -27214.8029 309.5379 -106.0132 -92.1729 311531.0553 7.1001 7.4300 PRESSURE: 49721000 578.195 196.232 27.3055 196.232 342.695 73.4672 27.3055 73.4672 -652.618 GPRESSURE: 49721000 446.86 330.145 -199.228 76.5167 393.405 -15.5179 103.283 -132.885 -497.122 PRESSAVG: 49721000 -64.8082 -16.5371 -43.6628 -16.5371 44.92 -56.3156 -43.6628 -56.3156 -12.1735 GPRESSAVG: 49721000 -62.8695 -16.9343 -47.292 -14.3515 43.0016 -56.1107 -43.1034 -57.3384 -13.6311 TIMING: 49721000 CPU: 61395.5, 0.00841845/step Wall: 61395.5, 0.00841845/step, 0.65243 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49721000 1842.9586 10230.8684 6864.4225 80.4001 -67671.4853 -624.3842 0.0000 0.0000 21676.2396 -27600.9803 306.3652 -49277.2200 -27434.3905 308.6907 89.4242 114.3809 310412.8070 -10.6872 -11.1664 PRESSURE: 49721500 992.4 -111.77 71.2265 -111.77 -7.99996 -407.392 71.2265 -407.392 106.062 GPRESSURE: 49721500 943.362 -83.1425 7.01102 -21.9341 71.8677 -215.769 121.99 -148.728 162.317 PRESSAVG: 49721500 33.8652 13.0459 -18.126 13.0459 -12.8009 -52.1919 -18.126 -52.1919 9.10204 GPRESSAVG: 49721500 34.6442 10.7463 -14.5334 16.5521 -14.5304 -51.7864 -20.7179 -50.5546 8.52363 TIMING: 49721500 CPU: 61399.7, 0.00842053/step Wall: 61399.7, 0.00842052/step, 0.651421 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49721500 1869.8957 10309.5960 6825.7178 75.8839 -67844.2836 -597.9559 0.0000 0.0000 21988.3605 -27372.7857 310.7766 -49361.1462 -27204.1984 309.4640 363.4875 392.5155 309777.7103 10.0555 9.5458 LDB: ============= START OF LOAD BALANCING ============== 61401.6 LDB: ============== END OF LOAD BALANCING =============== 61401.6 LDB: =============== DONE WITH MIGRATION ================ 61401.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61402 LDB: Largest compute 468 load 0.042178 is 14.1% of average load 0.298846 LDB: Average compute 0.010245 is 3.4% of average load 0.298846 LDB: TIME 61402 LOAD: AVG 0.298846 MAX 0.326252 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 61402 LOAD: AVG 0.298846 MAX 0.326252 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 61402 LOAD: AVG 0.298846 MAX 0.315255 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 61402 LDB: =============== DONE WITH MIGRATION ================ 61402 Info: useSync: 1 useProxySync: 0 PRESSURE: 49722000 -449.346 444.766 51.2733 444.766 -287.401 206.972 51.2733 206.972 124.65 GPRESSURE: 49722000 -321.726 263.22 -27.5903 357.19 -200.539 122.798 -55.951 52.9514 -30.8003 PRESSAVG: 49722000 -33.2123 23.5137 -38.4526 23.5137 21.8072 -27.4809 -38.4526 -27.4809 19.0456 GPRESSAVG: 49722000 -32.1815 23.4353 -38.7707 20.4275 20.7551 -29.6037 -39.4945 -27.3038 20.0729 TIMING: 49722000 CPU: 61403.9, 0.00839595/step Wall: 61403.9, 0.00839596/step, 0.648354 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49722000 1838.4198 10279.2867 6874.5860 73.6873 -68108.1752 -485.5650 0.0000 0.0000 22148.9560 -27378.8044 313.0464 -49527.7604 -27205.9876 310.2248 -204.0320 -184.3549 311016.0875 2.5468 2.8822 PRESSURE: 49722500 -245.866 -269.436 252.568 -269.436 169.714 112.796 252.568 112.796 -452.57 GPRESSURE: 49722500 -116.953 -180.261 208.201 -340.852 4.45865 159.354 58.3686 -35.5301 -351.109 PRESSAVG: 49722500 -14.545 37.071 29.9057 37.071 37.8212 30.3989 29.9057 30.3989 14.5374 GPRESSAVG: 49722500 -13.9347 37.9832 29.203 35.8081 37.2426 30.5535 29.2431 30.6767 14.1922 TIMING: 49722500 CPU: 61408.1, 0.00841925/step Wall: 61408.1, 0.00841925/step, 0.648984 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49722500 1880.8791 10419.2254 6825.0647 83.7696 -68136.7823 -496.4205 0.0000 0.0000 21860.1939 -27564.0700 308.9652 -49424.2639 -27399.6684 309.7769 -176.2409 -154.5343 311111.3698 12.6045 12.5000 PRESSURE: 49723000 -462.742 181.328 9.62348 181.328 -138.626 -153.805 9.62348 -153.805 -502.628 GPRESSURE: 49723000 -402.197 60.3417 -154.24 109.169 -134.554 -172.807 -57.259 -54.8649 -533.195 PRESSAVG: 49723000 -10.2579 63.2434 25.499 63.2434 11.339 8.96929 25.499 8.96929 26.9692 GPRESSAVG: 49723000 -11.625 62.6457 25.5771 62.8024 13.5514 8.78348 28.0736 9.70898 26.2897 TIMING: 49723000 CPU: 61412.3, 0.00842235/step Wall: 61412.3, 0.00842235/step, 0.648053 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49723000 1872.3363 10262.5797 6793.6656 79.1358 -67683.0223 -768.6762 0.0000 0.0000 21989.6800 -27454.3010 310.7953 -49443.9810 -27290.7642 309.1904 -367.9983 -356.6490 311934.1650 9.3501 9.4054 LDB: ============= START OF LOAD BALANCING ============== 61415.1 LDB: ============== END OF LOAD BALANCING =============== 61415.1 LDB: =============== DONE WITH MIGRATION ================ 61415.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61415.4 LDB: Largest compute 128 load 0.047016 is 15.7% of average load 0.298797 LDB: Average compute 0.010210 is 3.4% of average load 0.298797 LDB: TIME 61415.4 LOAD: AVG 0.298797 MAX 0.326672 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 61415.4 LOAD: AVG 0.298797 MAX 0.326672 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 61415.4 LOAD: AVG 0.298797 MAX 0.315156 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 61415.4 LDB: =============== DONE WITH MIGRATION ================ 61415.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49723500 210.584 154.649 230.821 154.649 190.812 210.643 230.821 210.643 270.619 GPRESSURE: 49723500 225.421 47.958 194.994 134.291 271.901 259.864 301.239 146.45 201.307 PRESSAVG: 49723500 42.6182 2.82731 0.211425 2.82731 7.27573 45.5735 0.211425 45.5735 -14.0455 GPRESSAVG: 49723500 45.0788 5.08125 -0.332376 4.53481 9.03653 46.2894 0.856371 45.4441 -14.6622 TIMING: 49723500 CPU: 61416.5, 0.00842845/step Wall: 61416.5, 0.00842845/step, 0.647352 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49723500 1885.8576 10270.1188 6873.3409 82.3213 -67532.5644 -722.0370 0.0000 0.0000 21787.4483 -27355.5144 307.9370 -49142.9627 -27195.1707 309.2968 224.0047 232.8765 310312.0798 11.9495 13.1510 PRESSURE: 49724000 605.491 -75.3878 -285.211 -75.3878 -206.502 46.3929 -285.211 46.3929 537.715 GPRESSURE: 49724000 561.259 -23.3551 -263.505 -127.821 -187.85 114.551 -221.849 -110.822 638.24 PRESSAVG: 49724000 -4.94579 41.5787 20.0457 41.5787 -34.1769 37.8513 20.0457 37.8513 -10.6376 GPRESSAVG: 49724000 -4.32878 39.6478 19.7749 39.4305 -34.9929 38.2101 19.1014 39.0333 -9.46388 TIMING: 49724000 CPU: 61420.7, 0.0083922/step Wall: 61420.7, 0.0083922/step, 0.643402 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49724000 1807.6852 10318.9146 6788.2880 82.6475 -67700.9903 -570.8295 0.0000 0.0000 22137.2167 -27137.0680 312.8805 -49274.2847 -26962.3425 310.1670 312.2345 337.2165 311280.7824 -16.5868 -16.2618 PRESSURE: 49724500 343.514 -110.581 146.877 -110.581 -72.7914 77.2246 146.877 77.2246 455.48 GPRESSURE: 49724500 200.311 -56.7745 20.1648 -65.1965 41.7707 -92.0315 257.465 -29.9927 409.54 PRESSAVG: 49724500 10.9544 22.5626 -23.1073 22.5626 2.40967 -30.6558 -23.1073 -30.6558 6.12502 GPRESSAVG: 49724500 11.9238 23.809 -24.604 22.6092 2.20805 -30.2314 -25.0269 -29.2859 5.13887 TIMING: 49724500 CPU: 61424.9, 0.00838057/step Wall: 61424.9, 0.00838057/step, 0.641346 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49724500 1864.9900 10292.5496 6858.7281 86.5798 -67479.2807 -860.2328 0.0000 0.0000 21974.1417 -27262.5243 310.5757 -49236.6659 -27084.4438 310.1637 242.0675 217.2073 311923.5597 6.4964 6.4236 LDB: ============= START OF LOAD BALANCING ============== 61428.5 LDB: ============== END OF LOAD BALANCING =============== 61428.5 LDB: =============== DONE WITH MIGRATION ================ 61428.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61428.9 LDB: Largest compute 128 load 0.044411 is 14.9% of average load 0.298997 LDB: Average compute 0.010217 is 3.4% of average load 0.298997 LDB: TIME 61428.9 LOAD: AVG 0.298997 MAX 0.319803 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 61428.9 LOAD: AVG 0.298997 MAX 0.319803 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 61428.9 LOAD: AVG 0.298997 MAX 0.315237 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 61428.9 LDB: =============== DONE WITH MIGRATION ================ 61428.9 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 49725000 -447.06 145.168 461.806 145.168 -50.1743 -224.342 461.806 -224.342 565.85 GPRESSURE: 49725000 -354.022 182.194 461.646 277.982 -192.211 -493.59 562.629 -281.244 699.384 PRESSAVG: 49725000 23.4285 -7.32654 63.8584 -7.32654 -7.17122 -27.179 63.8584 -27.179 8.29407 GPRESSAVG: 49725000 21.9313 -9.7477 64.5471 -7.93388 -4.01529 -26.3268 62.5717 -30.485 7.65741 TIMING: 49725000 CPU: 61429.1, 0.00842967/step Wall: 61429.1, 0.00842967/step, 0.643933 hours remaining, 3888.156250 MB of memory 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 1841.7674 10521.0495 6808.8442 81.2132 -67732.7789 -679.7303 0.0000 0.0000 22007.3465 -27152.2884 311.0450 -49159.6349 -26978.2434 310.7083 22.8716 51.0505 310899.7878 8.1838 8.5245 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49725000 PRESSURE: 49725500 -5.35319 263.714 186.262 263.714 295.416 126.527 186.262 126.527 141.746 GPRESSURE: 49725500 5.94103 209.265 255.915 349.117 324.715 181.566 -74.4942 -2.87317 206.692 PRESSAVG: 49725500 5.5496 -11.6442 24.9543 -11.6442 -40.6458 -65.4168 24.9543 -65.4168 26.9201 GPRESSAVG: 49725500 5.47933 -11.9654 27.6394 -10.6368 -41.0793 -64.5591 25.5068 -64.0034 26.9191 TIMING: 49725500 CPU: 61433.3, 0.00838429/step Wall: 61433.3, 0.00838429/step, 0.639302 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49725500 1835.4014 10370.6961 6809.7234 87.2632 -67571.4886 -811.0277 0.0000 0.0000 22044.9967 -27234.4355 311.5771 -49279.4322 -27052.8083 311.1392 143.9361 179.1161 310398.0773 -2.7254 -2.8937 PRESSURE: 49726000 -183.357 -199.381 -106.634 -199.381 -34.2181 -204.113 -106.634 -204.113 -97.8548 GPRESSURE: 49726000 -124.637 -121.959 -56.4125 -548.303 -88.9474 -269.121 -17.0828 -243.587 -44.5851 PRESSAVG: 49726000 -32.1537 -15.9986 -40.4267 -15.9986 -7.42243 -54.3661 -40.4267 -54.3661 33.2733 GPRESSAVG: 49726000 -29.977 -15.9467 -41.981 -16.7961 -6.30873 -53.0917 -37.9767 -51.4801 32.1358 TIMING: 49726000 CPU: 61437.5, 0.00837937/step Wall: 61437.5, 0.00837937/step, 0.637763 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49726000 1919.4581 10316.6459 6781.7098 72.5118 -67462.7726 -769.4405 0.0000 0.0000 21971.4937 -27170.3939 310.5382 -49141.8876 -27002.3782 311.4245 -105.1434 -86.0566 311483.4329 -2.1010 -1.3833 LDB: ============= START OF LOAD BALANCING ============== 61442 LDB: ============== END OF LOAD BALANCING =============== 61442 LDB: =============== DONE WITH MIGRATION ================ 61442 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61442.3 LDB: Largest compute 2942 load 0.044232 is 14.7% of average load 0.300795 LDB: Average compute 0.010248 is 3.4% of average load 0.300795 LDB: TIME 61442.3 LOAD: AVG 0.300795 MAX 0.322252 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 61442.3 LOAD: AVG 0.300795 MAX 0.322252 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 61442.3 LOAD: AVG 0.300795 MAX 0.316564 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 61442.3 LDB: =============== DONE WITH MIGRATION ================ 61442.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49726500 -74.515 -40.733 175.944 -40.733 -386.861 235.911 175.944 235.911 -787.032 GPRESSURE: 49726500 -87.7186 -162.858 371.739 -219.159 -308.66 93.6171 185.787 14.5192 -788.037 PRESSAVG: 49726500 46.5109 -47.9719 14.5626 -47.9719 4.20794 -48.5851 14.5626 -48.5851 9.79306 GPRESSAVG: 49726500 45.6045 -50.1546 13.1623 -46.5275 5.42578 -49.4327 15.9971 -48.1156 9.53398 TIMING: 49726500 CPU: 61441.7, 0.00841546/step Wall: 61441.7, 0.00841546/step, 0.639341 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49726500 1898.7072 10372.7343 6846.4463 89.3530 -67772.1880 -769.0114 0.0000 0.0000 22077.7497 -27256.2088 312.0400 -49333.9585 -27081.7915 311.1096 -416.1362 -394.8053 309902.1733 20.1706 20.1881 PRESSURE: 49727000 -523.396 149.798 95.0569 149.798 -158.714 181.233 95.0569 181.233 150.265 GPRESSURE: 49727000 -482.974 138.041 35.7301 -4.65668 -107.384 88.2989 217.317 265.922 49.4364 PRESSAVG: 49727000 29.0229 -5.70834 11.9223 -5.70834 -14.8273 -45.2478 11.9223 -45.2478 4.67392 GPRESSAVG: 49727000 27.1134 -3.81408 11.1226 -6.7316 -15.9054 -47.877 11.1441 -44.6497 5.62658 TIMING: 49727000 CPU: 61445.9, 0.00837804/step Wall: 61445.9, 0.00837804/step, 0.635335 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49727000 1827.4480 10447.2115 6847.1478 79.2919 -67727.6390 -542.8169 0.0000 0.0000 21744.7046 -27324.6519 307.3329 -49069.3566 -27156.2041 310.2826 -177.2820 -180.3072 312113.7613 6.2899 5.6115 PRESSURE: 49727500 -97.8457 37.8281 27.9135 37.8281 303.719 115.129 27.9135 115.129 -107.584 GPRESSURE: 49727500 -48.1578 -26.6348 11.5089 -79.2056 387.22 153.966 -6.88583 63.9519 -147.185 PRESSAVG: 49727500 -16.1858 20.1514 -8.14385 20.1514 61.9365 56.1944 -8.14385 56.1944 -12.4819 GPRESSAVG: 49727500 -15.909 22.4413 -7.59592 19.1659 62.4508 58.1415 -7.67845 55.0388 -12.5179 TIMING: 49727500 CPU: 61450.1, 0.0083795/step Wall: 61450.1, 0.0083795/step, 0.634282 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49727500 1869.9237 10354.6485 6788.5373 70.6278 -67803.1977 -623.2727 0.0000 0.0000 21935.7825 -27406.9508 310.0335 -49342.7333 -27231.0062 309.2882 32.7634 63.9592 310387.7711 11.0896 11.3413 LDB: ============= START OF LOAD BALANCING ============== 61455.4 LDB: ============== END OF LOAD BALANCING =============== 61455.4 LDB: =============== DONE WITH MIGRATION ================ 61455.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61455.7 LDB: Largest compute 1106 load 0.045048 is 15.0% of average load 0.301315 LDB: Average compute 0.010264 is 3.4% of average load 0.301315 LDB: TIME 61455.7 LOAD: AVG 0.301315 MAX 0.326154 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 61455.7 LOAD: AVG 0.301315 MAX 0.326154 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 61455.7 LOAD: AVG 0.301315 MAX 0.317818 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 61455.7 LDB: =============== DONE WITH MIGRATION ================ 61455.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49728000 -31.5618 437.834 -89.8314 437.834 -93.5916 -7.64817 -89.8314 -7.64817 206.174 GPRESSURE: 49728000 61.8821 123.486 108.301 317.187 -122.984 136.891 -292.109 -141.905 163.015 PRESSAVG: 49728000 7.73735 -2.66225 -7.77597 -2.66225 11.258 -2.73224 -7.77597 -2.73224 -8.15393 GPRESSAVG: 49728000 7.29569 -2.62994 -6.41543 -2.87992 11.2747 -0.872118 -7.12206 -1.44683 -8.73295 TIMING: 49728000 CPU: 61454.3, 0.00842591/step Wall: 61454.3, 0.00842591/step, 0.636624 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49728000 1841.4086 10391.7181 6818.9011 79.8077 -67968.2756 -518.3287 0.0000 0.0000 21859.2795 -27495.4894 308.9522 -49354.7689 -27327.1711 309.4876 27.0067 33.9710 311255.3930 3.6138 3.2792 PRESSURE: 49728500 -192.027 197.191 153.117 197.191 176.624 34.8694 153.117 34.8694 468.017 GPRESSURE: 49728500 -110.029 263.845 329.032 315.722 137.856 72.6804 196.44 -7.03948 496.056 PRESSAVG: 49728500 -16.1834 7.72068 -1.93109 7.72068 57.6086 -79.1682 -1.93109 -79.1682 28.058 GPRESSAVG: 49728500 -16.0757 7.50671 -0.782415 8.05275 56.1173 -80.9164 0.4877 -75.6446 28.1433 TIMING: 49728500 CPU: 61458.5, 0.00841572/step Wall: 61458.5, 0.00841572/step, 0.634685 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49728500 1967.7096 10438.3801 6846.6647 79.8510 -67857.1764 -519.8433 0.0000 0.0000 22250.0786 -26794.3357 314.4757 -49044.4143 -26625.1571 311.0754 150.8712 174.6277 309765.5056 23.1611 22.7283 PRESSURE: 49729000 178.515 45.3806 -230.612 45.3806 366.3 -368.429 -230.612 -368.429 -34.8089 GPRESSURE: 49729000 187.233 -29.2113 -221.471 -157.441 274.756 -200.245 -244.323 -407.567 112.886 PRESSAVG: 49729000 -9.94375 -8.8434 54.4028 -8.8434 -0.643792 -57.0141 54.4028 -57.0141 -8.1938 GPRESSAVG: 49729000 -11.3399 -8.50468 54.5197 -9.23363 -1.45793 -55.8509 55.37 -56.9057 -8.03062 TIMING: 49729000 CPU: 61462.7, 0.00845785/step Wall: 61462.7, 0.00845785/step, 0.636688 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49729000 1906.0088 10412.1815 6839.2966 90.3766 -67505.1672 -555.4582 0.0000 0.0000 21902.8291 -26909.9327 309.5678 -48812.7618 -26739.8501 312.8111 170.0019 191.6252 311947.7684 -6.2604 -6.9428 PRESSURE: 49729500 -359.383 221.127 83.7854 221.127 -275.055 -553.006 83.7854 -553.006 -166.889 GPRESSURE: 49729500 -278.897 208.153 14.0074 -109.703 -51.8893 -457.467 122.015 -540.602 -391.07 PRESSAVG: 49729500 9.41546 18.9711 -14.0789 18.9711 -24.8409 -43.7318 -14.0789 -43.7318 -2.60604 GPRESSAVG: 49729500 11.2139 17.2636 -14.9436 16.1664 -26.1093 -43.4401 -12.3721 -46.7376 -1.68118 TIMING: 49729500 CPU: 61466.9, 0.0084382/step Wall: 61466.9, 0.0084382/step, 0.634037 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49729500 1882.9819 10342.6063 6901.0069 66.3782 -67713.0944 -621.2769 0.0000 0.0000 22046.6338 -27094.7642 311.6002 -49141.3980 -26910.6480 312.4160 -267.1093 -240.6185 311063.2638 -6.0105 -5.5255 LDB: ============= START OF LOAD BALANCING ============== 61468.9 LDB: ============== END OF LOAD BALANCING =============== 61468.9 LDB: =============== DONE WITH MIGRATION ================ 61468.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61469.2 LDB: Largest compute 98 load 0.041828 is 13.9% of average load 0.299897 LDB: Average compute 0.010222 is 3.4% of average load 0.299897 LDB: TIME 61469.3 LOAD: AVG 0.299897 MAX 0.319544 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 61469.3 LOAD: AVG 0.299897 MAX 0.319544 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 61469.3 LOAD: AVG 0.299897 MAX 0.316181 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 61469.3 LDB: =============== DONE WITH MIGRATION ================ 61469.3 Info: useSync: 1 useProxySync: 0 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 516.681 -43.259 175.244 -43.259 -703.258 -469.435 175.244 -469.435 -571.296 GPRESSURE: 49730000 502.457 -61.8558 195.393 63.621 -598.779 -407.109 -159.151 -537.659 -599.5 PRESSAVG: 49730000 17.9548 83.739 -73.9486 83.739 -9.30856 -11.8695 -73.9486 -11.8695 -17.0867 GPRESSAVG: 49730000 17.4659 84.6995 -70.4064 85.0689 -6.50197 -11.234 -73.7059 -11.9743 -18.0004 TIMING: 49730000 CPU: 61471.2, 0.00844448/step Wall: 61471.2, 0.00844448/step, 0.633336 hours remaining, 3888.156250 MB of memory 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 1917.8613 10341.1309 6809.0340 76.9590 -67899.3169 -605.8068 0.0000 0.0000 21889.4606 -27470.6780 309.3788 -49360.1385 -27304.8209 311.1474 -252.6240 -231.9406 310446.4394 -2.8135 -2.3455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49730000 PRESSURE: 49730500 -243.606 113.812 172.671 113.812 343.628 -187.01 172.671 -187.01 246.597 GPRESSURE: 49730500 0.732739 285.475 103.069 118.691 82.3275 -216.952 28.0991 -382.51 273.678 PRESSAVG: 49730500 -2.7316 67.4282 -71.4995 67.4282 8.46895 -22.7567 -71.4995 -22.7567 -31.6845 GPRESSAVG: 49730500 -1.30814 67.6177 -72.5844 68.4246 6.9862 -20.9227 -70.8552 -22.779 -32.5385 TIMING: 49730500 CPU: 61475.4, 0.00844284/step Wall: 61475.4, 0.00844284/step, 0.632041 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49730500 1909.5544 10445.7229 6776.7366 86.7333 -67916.3425 -598.4440 0.0000 0.0000 21998.5159 -27297.5233 310.9202 -49296.0392 -27137.1799 309.2987 115.5397 118.9127 311103.4955 -8.6490 -8.9535 PRESSURE: 49731000 -268.774 -201.131 -167.048 -201.131 -619.612 -65.1274 -167.048 -65.1274 151.832 GPRESSURE: 49731000 -312.171 -132.07 -70.016 -13.1323 -512.646 58.4732 -122.493 -101.067 193.117 PRESSAVG: 49731000 -46.1035 0.926728 -96.9868 0.926728 45.2027 -39.213 -96.9868 -39.213 10.4005 GPRESSAVG: 49731000 -48.4477 0.536613 -96.1962 2.30005 43.5874 -40.3746 -98.3413 -38.1796 10.2331 TIMING: 49731000 CPU: 61479.6, 0.00841465/step Wall: 61479.6, 0.00841465/step, 0.628761 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49731000 1899.8678 10269.6300 6793.8071 81.9912 -67631.9376 -753.4891 0.0000 0.0000 22014.6952 -27325.4354 311.1488 -49340.1306 -27150.8643 310.0898 -245.5179 -210.5666 311815.9734 3.1666 1.7909 LDB: ============= START OF LOAD BALANCING ============== 61482.4 LDB: ============== END OF LOAD BALANCING =============== 61482.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 61482.4 LDB: ============= START OF LOAD BALANCING ============== 61482.7 LDB: Largest compute 1194 load 0.042488 is 14.2% of average load 0.299305 LDB: Average compute 0.010230 is 3.4% of average load 0.299305 LDB: TIME 61482.8 LOAD: AVG 0.299305 MAX 0.323438 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 61482.8 LOAD: AVG 0.299305 MAX 0.323438 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 61482.8 LOAD: AVG 0.299305 MAX 0.315614 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 61482.8 LDB: =============== DONE WITH MIGRATION ================ 61482.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49731500 40.8971 -62.8871 -116.466 -62.8871 -234.882 453.06 -116.466 453.06 395.402 GPRESSURE: 49731500 187.621 29.748 114.232 -136.882 -204.926 531.388 -144.01 451.501 307.229 PRESSAVG: 49731500 -65.3982 -9.93213 -16.3243 -9.93213 42.6809 21.2382 -16.3243 21.2382 38.9043 GPRESSAVG: 49731500 -64.2479 -12.6713 -16.8014 -9.25347 40.5907 21.8807 -16.0994 21.1946 38.7239 TIMING: 49731500 CPU: 61483.8, 0.00847275/step Wall: 61483.8, 0.00847275/step, 0.631926 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49731500 1818.9256 10358.7963 6809.7552 67.0791 -67715.5004 -608.6518 0.0000 0.0000 21915.4140 -27354.1819 309.7456 -49269.5960 -27177.3945 310.2828 67.1392 96.6410 310735.8435 5.3956 5.0222 PRESSURE: 49732000 -227.192 -136.544 171.311 -136.544 282.3 -139.659 171.311 -139.659 -223.561 GPRESSURE: 49732000 -295.91 -241.686 215.731 -92.6309 301.778 -143.812 288.021 -185.76 -85.1911 PRESSAVG: 49732000 -93.7237 -21.4215 -0.67766 -21.4215 110.884 -7.15432 -0.67766 -7.15432 -6.77712 GPRESSAVG: 49732000 -93.4336 -19.5605 -1.56351 -23.8347 110.181 -8.49145 -1.83887 -8.86976 -4.08779 TIMING: 49732000 CPU: 61488.1, 0.00848288/step Wall: 61488.1, 0.00848288/step, 0.631503 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49732000 1863.1675 10327.7896 6856.3737 85.4292 -67971.0223 -553.5557 0.0000 0.0000 21931.3709 -27460.4472 309.9712 -49391.8181 -27287.4502 310.3804 -56.1513 -26.4412 310423.9248 3.4609 4.2199 PRESSURE: 49732500 456.285 -168.865 -386.688 -168.865 448.888 -253.352 -386.688 -253.352 146.195 GPRESSURE: 49732500 486.81 -242.088 -387.79 -129.951 473.597 -426.929 -371.707 8.79737 110.931 PRESSAVG: 49732500 -83.4689 -41.4701 -21.8128 -41.4701 50.3665 23.8509 -21.8128 23.8509 -6.78435 GPRESSAVG: 49732500 -82.4397 -41.6316 -22.0704 -42.2794 51.2424 26.3496 -20.4998 25.2966 -7.06709 TIMING: 49732500 CPU: 61492.3, 0.0084132/step Wall: 61492.3, 0.00841321/step, 0.625148 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49732500 1882.8021 10308.1294 6809.7154 76.8939 -68052.0821 -483.1707 0.0000 0.0000 21929.9297 -27527.7823 309.9508 -49457.7120 -27354.1754 310.3901 350.4559 357.1124 310831.2747 -13.2956 -12.7548 LDB: ============= START OF LOAD BALANCING ============== 61495.9 LDB: ============== END OF LOAD BALANCING =============== 61495.9 LDB: =============== DONE WITH MIGRATION ================ 61495.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61496.3 LDB: Largest compute 2939 load 0.041888 is 13.9% of average load 0.300411 LDB: Average compute 0.010258 is 3.4% of average load 0.300411 LDB: TIME 61496.3 LOAD: AVG 0.300411 MAX 0.329373 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 61496.3 LOAD: AVG 0.300411 MAX 0.329373 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 61496.3 LOAD: AVG 0.300411 MAX 0.316924 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 61496.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 61496.3 PRESSURE: 49733000 37.6081 -245.74 -149.242 -245.74 -389.291 151.998 -149.242 151.998 -1142.39 GPRESSURE: 49733000 38.9228 -296.479 -224.171 -202.735 -300.113 162.844 161.582 174.229 -1200.32 PRESSAVG: 49733000 26.8753 0.46387 18.5106 0.46387 0.756506 42.5959 18.5106 42.5959 9.69757 GPRESSAVG: 49733000 26.7372 0.230784 19.539 -1.28797 2.29598 41.3893 17.5787 43.0024 9.49305 TIMING: 49733000 CPU: 61496.5, 0.00840865/step Wall: 61496.5, 0.00840865/step, 0.623642 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49733000 1885.2914 10316.4937 6829.5787 78.3942 -67947.9506 -761.2378 0.0000 0.0000 21942.2170 -27657.2135 310.1244 -49599.4305 -27485.8322 309.2064 -498.0226 -487.1688 310594.2012 12.4431 12.8421 PRESSURE: 49733500 412.884 -106.395 410.776 -106.395 385.582 -166.864 410.776 -166.864 -613.101 GPRESSURE: 49733500 440.738 -17.5993 386.537 -233.151 253.178 -24.1535 369.237 -209.305 -416.991 PRESSAVG: 49733500 -5.58163 -32.0886 18.5844 -32.0886 21.6249 -4.72013 18.5844 -4.72013 -13.6174 GPRESSAVG: 49733500 -4.94899 -32.2878 17.9132 -32.5513 23.485 -4.66005 20.8368 -4.56817 -14.8954 TIMING: 49733500 CPU: 61500.7, 0.00839155/step Wall: 61500.7, 0.00839155/step, 0.621208 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49733500 1882.3187 10327.6397 6839.2042 88.9514 -68152.5515 -572.0492 0.0000 0.0000 22134.1932 -27452.2935 312.8378 -49586.4867 -27276.9976 309.5556 61.7883 92.3083 310609.9947 0.8086 1.2135 PRESSURE: 49734000 -200.591 -16.9405 3.67229 -16.9405 104.824 220.77 3.67229 220.77 -459.004 GPRESSURE: 49734000 -136.972 206.55 210.328 -205.678 138.114 90.8985 -110.642 174.39 -491.555 PRESSAVG: 49734000 45.8643 -11.02 46.9998 -11.02 2.14818 -101.763 46.9998 -101.763 24.5417 GPRESSAVG: 49734000 45.9211 -11.6731 50.1897 -9.03378 0.602846 -101.589 45.8108 -101.368 24.091 TIMING: 49734000 CPU: 61504.9, 0.00843445/step Wall: 61504.9, 0.00843445/step, 0.623212 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49734000 1880.8566 10476.1966 6870.6855 85.5966 -68134.7841 -507.5940 0.0000 0.0000 21868.2777 -27460.7651 309.0794 -49329.0428 -27298.6604 310.1311 -184.9237 -163.4708 310358.0892 24.1847 23.5383 LDB: ============= START OF LOAD BALANCING ============== 61509.4 LDB: ============== END OF LOAD BALANCING =============== 61509.4 LDB: =============== DONE WITH MIGRATION ================ 61509.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61509.7 LDB: Largest compute 490 load 0.045102 is 15.0% of average load 0.300154 LDB: Average compute 0.010254 is 3.4% of average load 0.300154 LDB: TIME 61509.7 LOAD: AVG 0.300154 MAX 0.329789 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3888.16 MB LDB: TIME 61509.7 LOAD: AVG 0.300154 MAX 0.329789 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: TIME 61509.7 LOAD: AVG 0.300154 MAX 0.316451 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3888.16 MB LDB: ============== END OF LOAD BALANCING =============== 61509.8 LDB: =============== DONE WITH MIGRATION ================ 61509.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49734500 -148.07 -124.962 88.7476 -124.962 329.046 -282.179 88.7476 -282.179 -339.777 GPRESSURE: 49734500 30.8336 -101.858 141.375 -150.712 378.855 -213.742 -55.959 -185.793 -480.628 PRESSAVG: 49734500 -32.8831 22.7085 -23.3934 22.7085 21.3876 -42.2206 -23.3934 -42.2206 -49.4004 GPRESSAVG: 49734500 -29.8508 23.3425 -23.3211 22.1344 20.395 -42.5488 -21.6575 -42.1382 -50.0497 TIMING: 49734500 CPU: 61509.1, 0.00844965/step Wall: 61509.1, 0.00844965/step, 0.623162 hours remaining, 3888.156250 MB of memory in use. ENERGY: 49734500 1834.1744 10244.6407 6838.2132 77.5534 -67953.1324 -702.8285 0.0000 0.0000 22048.8928 -27612.4864 311.6322 -49661.3792 -27431.9705 309.7637 -52.9335 -23.6464 310307.1805 -20.2986 -19.8352 WRITING COORDINATES TO DCD FILE AT STEP 49735000 WRITING COORDINATES TO RESTART FILE AT STEP 49735000 FINISHED WRITING RESTART COORDINATES PRESSURE: 49735000 750.031 -98.2227 119.199 -98.2227 17.8529 -141.596 119.199 -141.596 149.651 GPRESSURE: 49735000 877.764 -126.692 41.7725 -128.732 -15.434 -14.8459 238.111 -30.9461 114.493 PRESSAVG: 49735000 2.60252 -54.6221 -10.3812 -54.6221 42.0953 16.1428 -10.3812 16.1428 18.506 GPRESSAVG: 49735000 3.04596 -54.7038 -10.5257 -55.3557 42.6631 18.6854 -9.09247 15.3285 18.4654 TIMING: 49735000 CPU: 61513.3, 0.00832423/step Wall: 61513.3, 0.00832423/step, 0.612756 hours remaining, 3894.156250 MB of memory 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 1836.1123 10322.7979 6786.3280 84.1294 -68310.8845 -527.2569 0.0000 0.0000 21907.1085 -27901.6653 309.6282 -49808.7738 -27726.1200 308.2648 305.8449 325.6079 310103.8600 21.0679 21.3915 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49735000 WRITING VELOCITIES TO RESTART FILE AT STEP 49735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49735500 177.076 -91.8896 156.96 -91.8896 -14.115 405.833 156.96 405.833 -699.62 GPRESSURE: 49735500 233.465 115.006 82.8458 77.5632 -58.4013 453.588 -18.2524 431.821 -624.776 PRESSAVG: 49735500 -3.28597 4.6099 23.2125 4.6099 -9.03408 -1.28448 23.2125 -1.28448 -7.37006 GPRESSAVG: 49735500 -4.94414 7.54308 23.2935 1.81821 -9.18513 -0.364536 23.2577 -0.793705 -7.83071 TIMING: 49735500 CPU: 61517.5, 0.00836785/step Wall: 61517.5, 0.00836785/step, 0.614805 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49735500 1960.4610 10394.6446 6821.5245 85.3484 -68021.9252 -600.5059 0.0000 0.0000 22087.2119 -27273.2407 312.1738 -49360.4526 -27100.4187 309.3265 -178.8863 -149.9041 309233.4065 -6.5634 -7.3200 LDB: ============= START OF LOAD BALANCING ============== 61522.8 LDB: ============== END OF LOAD BALANCING =============== 61522.8 LDB: =============== DONE WITH MIGRATION ================ 61522.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61523.1 LDB: Largest compute 2939 load 0.045965 is 15.2% of average load 0.301688 LDB: Average compute 0.010287 is 3.4% of average load 0.301688 LDB: TIME 61523.1 LOAD: AVG 0.301688 MAX 0.323817 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 61523.1 LOAD: AVG 0.301688 MAX 0.323817 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 61523.1 LOAD: AVG 0.301688 MAX 0.318274 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 61523.1 LDB: =============== DONE WITH MIGRATION ================ 61523.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49736000 229.446 383.369 193.148 383.369 335.409 539.718 193.148 539.718 380.685 GPRESSURE: 49736000 277.8 303.186 104.463 489.746 316.329 681.577 104.524 569.881 447.898 PRESSAVG: 49736000 -36.5542 84.6388 9.50921 84.6388 60.4307 -24.3398 9.50921 -24.3398 -18.6493 GPRESSAVG: 49736000 -37.0428 85.2484 10.1288 83.7337 58.8875 -23.1271 6.52563 -24.9157 -20.0593 TIMING: 49736000 CPU: 61521.7, 0.00842292/step Wall: 61521.7, 0.00842292/step, 0.617681 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49736000 1824.1938 10262.2909 6858.4615 88.5453 -67761.9402 -738.5661 0.0000 0.0000 21785.3704 -27681.6445 307.9076 -49467.0149 -27507.0749 310.1466 315.1800 347.3423 309818.1040 1.7424 0.5951 PRESSURE: 49736500 -180.443 83.7001 -330.086 83.7001 -43.0005 155.043 -330.086 155.043 -203.464 GPRESSURE: 49736500 -113.72 88.6028 -199.616 191.345 -139.005 142.733 -378.883 -65.3888 -225.425 PRESSAVG: 49736500 -30.99 49.7846 -35.6844 49.7846 70.6834 29.3965 -35.6844 29.3965 -2.12012 GPRESSAVG: 49736500 -30.4644 50.5832 -36.4081 51.3488 70.5921 29.4974 -34.2245 27.4394 -2.18052 TIMING: 49736500 CPU: 61525.9, 0.0083781/step Wall: 61525.9, 0.0083781/step, 0.61323 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49736500 1847.7292 10342.1623 6837.7154 75.0333 -67731.3953 -690.8573 0.0000 0.0000 21867.8974 -27451.7150 309.0740 -49319.6124 -27287.8545 309.0921 -142.3023 -159.3834 310950.8194 12.5244 12.6491 PRESSURE: 49737000 -80.108 -75.3839 12.6131 -75.3839 305.157 -230.201 12.6131 -230.201 199.461 GPRESSURE: 49737000 -14.1531 -39.7241 -91.4571 -68.1103 286.977 -136.424 156.444 -189.871 161.659 PRESSAVG: 49737000 -18.9534 -35.7867 -62.327 -35.7867 16.8343 0.388632 -62.327 0.388632 16.3923 GPRESSAVG: 49737000 -20.492 -36.6329 -60.084 -36.9158 18.0812 -1.73149 -60.8017 1.66528 16.3377 TIMING: 49737000 CPU: 61530.1, 0.00839108/step Wall: 61530.1, 0.00839108/step, 0.613015 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49737000 1869.6090 10285.0147 6851.0830 77.0812 -68124.1602 -369.7166 0.0000 0.0000 21822.4682 -27588.6208 308.4320 -49411.0890 -27421.7394 309.5042 141.5034 144.8276 310699.3449 4.7577 4.6423 PRESSURE: 49737500 267.278 13.8933 81.4312 13.8933 213.718 47.3623 81.4312 47.3623 -123.931 GPRESSURE: 49737500 378.559 35.5732 110.049 -133.938 201.824 -107.554 -6.88874 150.206 -239.226 PRESSAVG: 49737500 -36.5551 29.4371 -5.07295 29.4371 1.01337 -68.9782 -5.07295 -68.9782 9.59088 GPRESSAVG: 49737500 -35.0512 30.8459 -5.7119 27.8918 -0.366164 -69.2742 -6.52402 -68.61 8.81844 TIMING: 49737500 CPU: 61534.3, 0.0083979/step Wall: 61534.3, 0.0083979/step, 0.612347 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49737500 1853.8431 10337.7682 6782.8015 85.2677 -68154.9740 -320.4748 0.0000 0.0000 21845.3958 -27570.3726 308.7560 -49415.7684 -27391.2462 308.7613 119.0218 113.7188 310957.0395 -8.6503 -8.8663 LDB: ============= START OF LOAD BALANCING ============== 61536.2 LDB: ============== END OF LOAD BALANCING =============== 61536.2 LDB: =============== DONE WITH MIGRATION ================ 61536.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61536.6 LDB: Largest compute 140 load 0.040729 is 13.6% of average load 0.299496 LDB: Average compute 0.010211 is 3.4% of average load 0.299496 LDB: TIME 61536.6 LOAD: AVG 0.299496 MAX 0.319906 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 61536.6 LOAD: AVG 0.299496 MAX 0.319906 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 61536.6 LOAD: AVG 0.299496 MAX 0.315964 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 61536.6 LDB: =============== DONE WITH MIGRATION ================ 61536.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49738000 -86.2008 143.636 -295.166 143.636 -506.708 120.811 -295.166 120.811 421.864 GPRESSURE: 49738000 -135.532 23.7446 -198.132 -7.53427 -413.28 -39.6271 -235.844 30.3082 460.76 PRESSAVG: 49738000 3.16699 19.4592 -33.3231 19.4592 41.151 10.6707 -33.3231 10.6707 12.6504 GPRESSAVG: 49738000 2.15704 19.5065 -34.3592 18.601 42.5082 10.628 -35.0574 10.9599 14.0518 TIMING: 49738000 CPU: 61538.4, 0.00835352/step Wall: 61538.4, 0.00835352/step, 0.60795 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49738000 1878.2692 10351.6933 6791.0778 86.8059 -67980.5702 -633.4573 0.0000 0.0000 22085.8337 -27420.3475 312.1543 -49506.1811 -27237.9159 310.1638 -57.0149 -29.3504 310702.6698 18.9895 19.5724 PRESSURE: 49738500 -883.891 -85.4667 226.542 -85.4667 -192.39 146.947 226.542 146.947 65.7938 GPRESSURE: 49738500 -846.616 -9.02429 210.857 98.2596 -229.839 200.822 106.355 56.5185 161.978 PRESSAVG: 49738500 -24.7285 26.6608 -63.7325 26.6608 86.9674 55.3927 -63.7325 55.3927 -27.3804 GPRESSAVG: 49738500 -24.0183 27.0202 -65.8014 31.4899 87.3807 56.3814 -63.5672 57.707 -28.6975 TIMING: 49738500 CPU: 61542.6, 0.00836333/step Wall: 61542.6, 0.00836333/step, 0.607503 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49738500 1894.1464 10405.9571 6778.0098 79.6350 -67513.3153 -820.3636 0.0000 0.0000 21665.1336 -27510.7971 306.2082 -49175.9307 -27336.3095 309.3877 -336.8292 -304.8254 311279.9769 11.6195 11.5550 PRESSURE: 49739000 -76.2078 73.9751 346.941 73.9751 -337.787 154.549 346.941 154.549 -264.957 GPRESSURE: 49739000 -102.614 120.62 112.462 -168.759 -230.075 77.857 409.323 125.083 -309.503 PRESSAVG: 49739000 -40.8428 55.6343 -0.557455 55.6343 -31.7011 12.2621 -0.557455 12.2621 14.9564 GPRESSAVG: 49739000 -42.2334 55.152 0.130239 53.0872 -30.1383 11.1603 2.13415 11.9914 16.6546 TIMING: 49739000 CPU: 61546.8, 0.00836671/step Wall: 61546.8, 0.00836671/step, 0.606586 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49739000 1849.5464 10291.2818 6772.0995 83.7829 -67623.5692 -833.4058 0.0000 0.0000 22156.3953 -27303.8692 313.1516 -49460.2644 -27126.5959 310.0110 -226.3171 -214.0639 311201.2809 -19.1958 -18.5724 LDB: ============= START OF LOAD BALANCING ============== 61549.6 LDB: ============== END OF LOAD BALANCING =============== 61549.6 LDB: =============== DONE WITH MIGRATION ================ 61549.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61549.9 LDB: Largest compute 2939 load 0.044627 is 14.9% of average load 0.299568 LDB: Average compute 0.010238 is 3.4% of average load 0.299568 LDB: TIME 61549.9 LOAD: AVG 0.299568 MAX 0.322447 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 61549.9 LOAD: AVG 0.299568 MAX 0.322447 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 61549.9 LOAD: AVG 0.299568 MAX 0.315901 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 61550 LDB: =============== DONE WITH MIGRATION ================ 61550 Info: useSync: 1 useProxySync: 0 PRESSURE: 49739500 -244.099 -105.586 643.18 -105.586 -93.93 86.3235 643.18 86.3235 135.898 GPRESSURE: 49739500 -155.949 82.8676 542.298 -209.969 -55.441 102.947 414.271 51.4684 56.8095 PRESSAVG: 49739500 -32.2881 31.9232 30.2582 31.9232 7.96997 -36.9883 30.2582 -36.9883 -30.0896 GPRESSAVG: 49739500 -32.0323 33.4618 29.542 31.242 6.00031 -35.6 30.0371 -38.6783 -30.8055 TIMING: 49739500 CPU: 61551, 0.00842092/step Wall: 61551, 0.00842092/step, 0.609347 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49739500 1902.4816 10408.0590 6831.3929 80.2824 -67673.0572 -577.0424 0.0000 0.0000 22104.2656 -26923.6180 312.4148 -49027.8836 -26752.1322 311.4778 -67.3770 -51.5270 312776.2416 -18.1359 -18.9459 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 -243.801 -11.4924 54.1159 -11.4924 -51.2858 -72.786 54.1159 -72.786 -79.5842 GPRESSURE: 49740000 -219.403 0.00740118 34.3418 48.2438 19.5443 -196.849 -225.188 76.4165 -153.189 PRESSAVG: 49740000 -40.8874 -0.472045 20.3226 -0.472045 32.3317 21.5971 20.3226 21.5971 -39.5478 GPRESSAVG: 49740000 -40.0664 -0.942771 19.7559 -0.532561 31.4041 21.8639 19.361 21.6196 -39.122 TIMING: 49740000 CPU: 61555.2, 0.00841627/step Wall: 61555.2, 0.00841628/step, 0.607842 hours remaining, 3894.156250 MB of memory 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 1839.0015 10334.8448 6826.1851 72.7175 -67454.8821 -756.6883 0.0000 0.0000 22000.1427 -27138.6788 310.9432 -49138.8216 -26966.3790 311.4462 -124.8903 -117.6827 311780.5376 -16.0345 -15.9281 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49740000 PRESSURE: 49740500 282.423 -36.623 414.195 -36.623 382.501 416.826 414.195 416.826 196.335 GPRESSURE: 49740500 285.426 30.4861 293.516 87.5011 411.464 461.924 440.419 424.814 225.371 PRESSAVG: 49740500 -35.2533 11.2109 47.5362 11.2109 18.5105 1.51057 47.5362 1.51057 -0.700768 GPRESSAVG: 49740500 -34.736 11.3486 47.8357 12.1568 17.575 -1.09231 48.1469 0.308581 -0.965646 TIMING: 49740500 CPU: 61559.5, 0.00848769/step Wall: 61559.5, 0.00848769/step, 0.611821 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49740500 1817.0316 10206.2897 6819.0211 75.8195 -67846.6544 -398.7206 0.0000 0.0000 21993.6424 -27333.5708 310.8513 -49327.2131 -27170.7641 309.9292 287.0862 307.4205 310584.3731 -5.8145 -6.0422 LDB: ============= START OF LOAD BALANCING ============== 61563.1 LDB: ============== END OF LOAD BALANCING =============== 61563.1 LDB: =============== DONE WITH MIGRATION ================ 61563.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61563.4 LDB: Largest compute 1392 load 0.045925 is 15.4% of average load 0.298651 LDB: Average compute 0.010237 is 3.4% of average load 0.298651 LDB: TIME 61563.4 LOAD: AVG 0.298651 MAX 0.321918 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 61563.5 LOAD: AVG 0.298651 MAX 0.321918 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 61563.5 LOAD: AVG 0.298651 MAX 0.314271 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 61563.5 LDB: =============== DONE WITH MIGRATION ================ 61563.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49741000 -153.059 -122.587 371.817 -122.587 11.5079 -321.912 371.817 -321.912 346.465 GPRESSURE: 49741000 -95.287 29.9122 230.069 -132.797 9.00625 -251.78 218.805 -59.8201 326.864 PRESSAVG: 49741000 -25.3792 -6.56658 21.0992 -6.56658 72.1987 89.8834 21.0992 89.8834 -19.9347 GPRESSAVG: 49741000 -25.4266 -5.20801 21.7435 -3.70542 73.792 91.792 21.4872 91.958 -21.5125 TIMING: 49741000 CPU: 61563.7, 0.00839116/step Wall: 61563.7, 0.00839116/step, 0.603698 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49741000 1860.1259 10455.7753 6783.9507 74.6712 -67789.4116 -594.0551 0.0000 0.0000 21894.8272 -27314.1164 309.4547 -49208.9436 -27152.3833 310.9509 68.3047 80.1943 310931.3361 8.9616 8.9510 PRESSURE: 49741500 -277.413 -60.1078 -76.3761 -60.1078 -434.11 -93.7138 -76.3761 -93.7138 -119.486 GPRESSURE: 49741500 -225.48 267.176 -66.0602 18.1144 -339.11 -33.5164 -33.2949 39.446 -213.293 PRESSAVG: 49741500 -10.8771 5.52918 -28.1768 5.52918 -20.3853 81.4831 -28.1768 81.4831 19.0202 GPRESSAVG: 49741500 -10.4004 7.92287 -28.8726 5.61858 -20.9526 81.1644 -25.4329 80.1386 20.2574 TIMING: 49741500 CPU: 61567.8, 0.00836157/step Wall: 61567.8, 0.00836156/step, 0.600407 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49741500 1880.0964 10312.2038 6820.1703 98.5312 -67938.0407 -694.7970 0.0000 0.0000 21959.3688 -27562.4672 310.3669 -49521.8360 -27391.9915 310.2964 -277.0030 -259.2942 310104.6572 -4.0807 -3.6985 PRESSURE: 49742000 34.3181 -296.646 37.3997 -296.646 197.804 -146.596 37.3997 -146.596 -25.617 GPRESSURE: 49742000 -17.8365 -267.463 55.9692 -265.994 346.03 -78.8606 -66.6198 -122.636 -15.6996 PRESSAVG: 49742000 1.51092 -13.5467 -30.5726 -13.5467 5.55953 -12.2022 -30.5726 -12.2022 -14.392 GPRESSAVG: 49742000 2.02354 -15.243 -30.4127 -14.3164 4.12058 -13.5274 -33.364 -15.0178 -14.7691 TIMING: 49742000 CPU: 61572, 0.00840668/step Wall: 61572, 0.00840668/step, 0.602479 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49742000 1854.4211 10338.2831 6824.7968 85.3804 -67869.2509 -552.9866 0.0000 0.0000 21870.8587 -27448.4975 309.1159 -49319.3562 -27279.5681 309.1581 68.8351 104.1647 309673.1410 -2.4405 -2.8750 LDB: ============= START OF LOAD BALANCING ============== 61576.5 LDB: ============== END OF LOAD BALANCING =============== 61576.5 LDB: =============== DONE WITH MIGRATION ================ 61576.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61576.9 LDB: Largest compute 2939 load 0.042605 is 14.3% of average load 0.298821 LDB: Average compute 0.010214 is 3.4% of average load 0.298821 LDB: TIME 61576.9 LOAD: AVG 0.298821 MAX 0.322783 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 61576.9 LOAD: AVG 0.298821 MAX 0.322783 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 61576.9 LOAD: AVG 0.298821 MAX 0.315113 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 61576.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 61576.9 PRESSURE: 49742500 -550 221.397 -61.3392 221.397 243.881 216.693 -61.3392 216.693 382.444 GPRESSURE: 49742500 -382.788 298.129 -130.564 75.7804 316.576 -10.2515 -131.157 195.647 227.598 PRESSAVG: 49742500 16.4496 -57.9323 -27.8762 -57.9323 -18.0046 46.2461 -27.8762 46.2461 11.7928 GPRESSAVG: 49742500 17.335 -59.0531 -27.6513 -58.9486 -16.6884 45.2524 -30.0641 44.9661 12.4543 TIMING: 49742500 CPU: 61576.2, 0.00840466/step Wall: 61576.2, 0.00840466/step, 0.601167 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49742500 1822.8738 10318.8236 6768.4726 73.5778 -67946.7562 -530.3726 0.0000 0.0000 21918.2421 -27575.1390 309.7856 -49493.3811 -27411.6771 309.1641 25.4418 53.7957 310389.2851 3.4126 4.3670 PRESSURE: 49743000 -481.576 72.0031 -45.1511 72.0031 -89.7957 68.4095 -45.1511 68.4095 -33.0539 GPRESSURE: 49743000 -517.85 82.0793 77.5803 304.358 -131.99 66.7002 -156.3 127.132 -35.5891 PRESSAVG: 49743000 -67.1124 -24.4439 15.2921 -24.4439 87.9734 -14.4745 15.2921 -14.4745 6.15911 GPRESSAVG: 49743000 -65.7392 -24.7619 17.156 -23.7653 88.1215 -12.5925 16.8676 -12.5168 6.69212 TIMING: 49743000 CPU: 61580.4, 0.00831556/step Wall: 61580.4, 0.00831556/step, 0.593638 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49743000 1912.8848 10367.9031 6865.3378 81.8816 -67758.0550 -572.0550 0.0000 0.0000 22065.2955 -27036.8072 311.8640 -49102.1027 -26864.5452 310.1882 -201.4750 -228.4765 311307.3869 9.0067 9.6915 PRESSURE: 49743500 442.028 51.359 17.2043 51.359 584.11 -241.895 17.2043 -241.895 503.542 GPRESSURE: 49743500 551.55 5.88968 -20.9714 -60.6394 465.519 -316.974 -64.475 122.413 537.822 PRESSAVG: 49743500 64.0372 -66.0842 -39.1992 -66.0842 11.114 -4.50819 -39.1992 -4.50819 20.936 GPRESSAVG: 49743500 61.5342 -63.2093 -40.2972 -67.4126 12.4346 -4.38418 -37.4142 -3.47935 19.9817 TIMING: 49743500 CPU: 61584.6, 0.00837006/step Wall: 61584.6, 0.00837006/step, 0.596367 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49743500 1771.5749 10258.2564 6843.1948 87.8401 -67528.4656 -707.1764 0.0000 0.0000 22158.7766 -27115.9992 313.1852 -49274.7759 -26944.6823 311.3736 509.8932 518.2970 309497.3054 32.0291 31.3168 LDB: ============= START OF LOAD BALANCING ============== 61589.9 LDB: ============== END OF LOAD BALANCING =============== 61589.9 LDB: =============== DONE WITH MIGRATION ================ 61589.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61590.2 LDB: Largest compute 103 load 0.039816 is 13.4% of average load 0.298153 LDB: Average compute 0.010216 is 3.4% of average load 0.298153 LDB: TIME 61590.2 LOAD: AVG 0.298153 MAX 0.323907 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 61590.2 LOAD: AVG 0.298153 MAX 0.323907 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 61590.2 LOAD: AVG 0.298153 MAX 0.313401 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 61590.2 LDB: =============== DONE WITH MIGRATION ================ 61590.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49744000 228.462 44.0118 -295.271 44.0118 172.583 50.2122 -295.271 50.2122 586.322 GPRESSURE: 49744000 209.593 359.734 -243.422 -165.695 107.718 167.793 -340.809 -235.936 711.215 PRESSAVG: 49744000 74.9154 -23.2174 31.6489 -23.2174 37.9449 -9.55036 31.6489 -9.55036 -13.1694 GPRESSAVG: 49744000 76.9819 -23.4472 32.2182 -23.7699 37.0194 -8.67769 30.2832 -10.5678 -13.4891 TIMING: 49744000 CPU: 61588.8, 0.008371/step Wall: 61588.8, 0.008371/step, 0.595271 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49744000 1828.5626 10289.0597 6852.3807 95.9996 -68102.6160 -301.3564 0.0000 0.0000 21964.4693 -27373.5006 310.4390 -49337.9698 -27201.4443 310.6524 329.1226 342.8422 310120.8588 33.2303 33.5041 PRESSURE: 49744500 -177.585 10.7289 -369.044 10.7289 -168.317 117.705 -369.044 117.705 100.21 GPRESSURE: 49744500 -124.392 -141.126 -418.016 -67.9739 -197.297 139.209 -355.067 27.1701 140.714 PRESSAVG: 49744500 66.6976 -56.0016 -17.4992 -56.0016 -9.44638 -41.1233 -17.4992 -41.1233 3.91853 GPRESSAVG: 49744500 65.2365 -54.3926 -18.9626 -54.9908 -10.1899 -40.7293 -17.1364 -42.2927 3.43286 TIMING: 49744500 CPU: 61593, 0.00839127/step Wall: 61593, 0.00839127/step, 0.595547 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49744500 1890.6772 10207.0670 6828.0449 93.5256 -67572.9179 -810.0990 0.0000 0.0000 21860.9946 -27502.7077 308.9765 -49363.7022 -27329.2763 310.2836 -81.8970 -60.3249 311132.2326 20.3899 19.4932 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 -40.7414 87.6575 68.0796 87.6575 -0.562497 36.6063 68.0796 36.6063 -638.938 GPRESSURE: 49745000 17.868 217.414 104.268 -95.4844 43.2547 -40.0722 -163.803 65.9886 -637.154 PRESSAVG: 49745000 -72.7707 -20.4003 25.6442 -20.4003 72.958 -60.4573 25.6442 -60.4573 36.3082 GPRESSAVG: 49745000 -71.5371 -21.5155 26.3297 -19.4218 73.0028 -60.5011 25.302 -59.678 36.1586 TIMING: 49745000 CPU: 61597.2, 0.00842695/step Wall: 61597.2, 0.00842695/step, 0.596909 hours remaining, 3894.156250 MB of memory 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 1913.3103 10322.1047 6807.0623 86.2888 -67866.2925 -492.2298 0.0000 0.0000 21927.2954 -27302.4607 309.9135 -49229.7561 -27136.1531 309.7625 -226.7471 -192.0103 311397.7159 12.1652 12.5414 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49745000 PRESSURE: 49745500 756.617 449.909 167.036 449.909 733.181 77.668 167.036 77.668 72.2503 GPRESSURE: 49745500 869.273 372.184 218.004 269.986 646.204 72.915 160.297 64.6361 127.47 PRESSAVG: 49745500 15.567 -78.8461 4.7452 -78.8461 70.9968 -6.33815 4.7452 -6.33815 -18.8231 GPRESSAVG: 49745500 14.033 -80.0694 6.33048 -80.4342 70.7983 -6.74899 4.62485 -8.0252 -16.2533 TIMING: 49745500 CPU: 61601.4, 0.00845059/step Wall: 61601.4, 0.00845059/step, 0.59741 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49745500 1876.0687 10446.2573 6868.9036 74.4038 -67932.4139 -569.6555 0.0000 0.0000 21817.2300 -27419.2061 308.3579 -49236.4360 -27251.3452 311.0067 520.6829 547.6491 309623.9722 22.5803 22.8593 LDB: ============= START OF LOAD BALANCING ============== 61603.4 LDB: ============== END OF LOAD BALANCING =============== 61603.4 LDB: =============== DONE WITH MIGRATION ================ 61603.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61603.7 LDB: Largest compute 140 load 0.045630 is 15.2% of average load 0.300600 LDB: Average compute 0.010272 is 3.4% of average load 0.300600 LDB: TIME 61603.7 LOAD: AVG 0.3006 MAX 0.323518 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 61603.7 LOAD: AVG 0.3006 MAX 0.323518 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 61603.7 LOAD: AVG 0.3006 MAX 0.317075 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 61603.7 LDB: =============== DONE WITH MIGRATION ================ 61603.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49746000 27.245 91.7833 -114.476 91.7833 1020.51 26.5369 -114.476 26.5369 824.982 GPRESSURE: 49746000 72.4673 172.453 -193.747 45.85 1002.32 136.901 -55.6311 105.497 756.46 PRESSAVG: 49746000 -79.6154 -53.959 -21.621 -53.959 85.2389 24.2319 -21.621 24.2319 7.38772 GPRESSAVG: 49746000 -79.0551 -53.7623 -23.0544 -55.5394 85.8806 25.1402 -20.3523 24.1713 6.37302 TIMING: 49746000 CPU: 61605.6, 0.00842427/step Wall: 61605.6, 0.00842427/step, 0.594379 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49746000 1815.3640 10282.6728 6857.3169 89.6140 -68112.0784 -330.2831 0.0000 0.0000 21960.0773 -27437.3166 310.3769 -49397.3939 -27268.0510 309.6377 624.2449 610.4151 310125.3570 4.3371 4.3995 PRESSURE: 49746500 74.095 -205.022 -201.854 -205.022 -245.683 41.6429 -201.854 41.6429 609.248 GPRESSURE: 49746500 -37.4289 -135.638 -437.032 -141.781 -222.076 76.0094 -370.432 25.2634 803.778 PRESSAVG: 49746500 -68.3563 -33.92 -13.9058 -33.92 85.411 15.7442 -13.9058 15.7442 -1.54891 GPRESSAVG: 49746500 -66.5984 -35.7439 -12.9926 -33.5225 86.9831 14.4575 -13.2258 14.275 -0.120566 TIMING: 49746500 CPU: 61609.8, 0.00838887/step Wall: 61609.8, 0.00838887/step, 0.590716 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49746500 1896.1396 10355.6594 6856.3448 83.9549 -67838.2134 -589.4321 0.0000 0.0000 21945.0414 -27290.5053 310.1644 -49235.5467 -27119.4867 310.5424 145.8868 181.4244 310575.7542 5.1686 6.7547 PRESSURE: 49747000 -250.147 29.1976 442.468 29.1976 -289.472 -1.35522 442.468 -1.35522 219.176 GPRESSURE: 49747000 -272.48 -24.8825 199.451 110.604 -136.308 -37.2303 348.945 143.64 101.409 PRESSAVG: 49747000 -32.4674 -34.1544 -62.4316 -34.1544 94.2031 -40.7769 -62.4316 -40.7769 9.49037 GPRESSAVG: 49747000 -30.854 -34.1252 -62.3873 -32.4332 93.3633 -40.3018 -63.7545 -40.1401 9.89084 TIMING: 49747000 CPU: 61614, 0.00838641/step Wall: 61614, 0.00838641/step, 0.589378 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49747000 1857.2098 10412.2875 6836.1006 78.3933 -67541.8922 -684.7523 0.0000 0.0000 21831.2321 -27211.4212 308.5558 -49042.6533 -27044.0647 310.8364 -106.8141 -102.4595 312459.1387 23.7420 24.1334 LDB: ============= START OF LOAD BALANCING ============== 61616.8 LDB: ============== END OF LOAD BALANCING =============== 61616.8 LDB: =============== DONE WITH MIGRATION ================ 61616.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61617.1 LDB: Largest compute 1150 load 0.044926 is 15.1% of average load 0.298271 LDB: Average compute 0.010206 is 3.4% of average load 0.298271 LDB: TIME 61617.1 LOAD: AVG 0.298271 MAX 0.320283 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 61617.2 LOAD: AVG 0.298271 MAX 0.320283 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 61617.2 LOAD: AVG 0.298271 MAX 0.313346 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 61617.2 LDB: =============== DONE WITH MIGRATION ================ 61617.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49747500 -290.24 163.936 258.72 163.936 -524.289 -223.259 258.72 -223.259 658.331 GPRESSURE: 49747500 -298.513 176.159 254.726 115.485 -487.49 -215.009 258.388 -204.386 609.576 PRESSAVG: 49747500 -25.2927 -28.6756 -24.7269 -28.6756 38.2135 0.571832 -24.7269 0.571832 -21.0884 GPRESSAVG: 49747500 -25.7445 -28.751 -24.9967 -28.0135 37.8543 1.30734 -24.4978 -0.3735 -21.1452 TIMING: 49747500 CPU: 61618.2, 0.0084254/step Wall: 61618.2, 0.0084254/step, 0.590948 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49747500 1894.0832 10314.8054 6792.7407 76.7574 -67562.7142 -620.0562 0.0000 0.0000 21962.3234 -27142.0604 310.4086 -49104.3837 -26980.3442 310.4588 -52.0662 -58.8089 312446.7200 -2.7226 -3.0118 PRESSURE: 49748000 -140.386 -349.14 56.1977 -349.14 -49.5601 59.3486 56.1977 59.3486 47.9655 GPRESSURE: 49748000 59.7364 -301.2 74.4847 -394.348 -134.353 -22.6106 423.28 41.349 -51.9172 PRESSAVG: 49748000 -23.4349 -39.1117 106.232 -39.1117 -6.12806 14.4617 106.232 14.4617 -1.50295 GPRESSAVG: 49748000 -21.9138 -40.4094 105.971 -38.4092 -8.03352 14.8145 107.413 15.5505 -1.69603 TIMING: 49748000 CPU: 61622.5, 0.00849912/step Wall: 61622.5, 0.00849912/step, 0.594939 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49748000 1828.7303 10280.1629 6848.7955 74.0813 -67819.1292 -701.2895 0.0000 0.0000 21971.4693 -27517.1793 310.5379 -49488.6486 -27339.7374 310.2041 -47.3267 -42.1781 311667.5782 -10.3553 -10.5478 PRESSURE: 49748500 -688.74 -76.0036 -169.816 -76.0036 251.853 39.7956 -169.816 39.7956 -125.478 GPRESSURE: 49748500 -444.927 31.7341 -323.78 5.77496 109.005 -84.8539 -56.3751 87.4878 -104.976 PRESSAVG: 49748500 -69.7378 -42.2575 2.05156 -42.2575 59.4843 -5.56281 2.05156 -5.56281 -10.8047 GPRESSAVG: 49748500 -70.4991 -40.7166 3.13582 -42.3282 59.8026 -6.54348 0.19142 -6.18122 -10.8092 TIMING: 49748500 CPU: 61626.7, 0.00850843/step Wall: 61626.7, 0.00850843/step, 0.594408 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49748500 1877.0731 10370.7382 6864.1847 80.2852 -67522.7205 -911.1146 0.0000 0.0000 22076.2916 -27165.2622 312.0194 -49241.5539 -26992.1407 310.8656 -187.4550 -146.9660 312748.3611 -7.0194 -7.1686 LDB: ============= START OF LOAD BALANCING ============== 61630.4 LDB: ============== END OF LOAD BALANCING =============== 61630.4 LDB: =============== DONE WITH MIGRATION ================ 61630.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61630.7 LDB: Largest compute 1106 load 0.041571 is 13.9% of average load 0.298241 LDB: Average compute 0.010228 is 3.4% of average load 0.298241 LDB: TIME 61630.7 LOAD: AVG 0.298241 MAX 0.321135 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 61630.7 LOAD: AVG 0.298241 MAX 0.321135 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 61630.7 LOAD: AVG 0.298241 MAX 0.314334 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 61630.7 LDB: =============== DONE WITH MIGRATION ================ 61630.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49749000 -221.268 52.8767 -163.657 52.8767 -601.879 250.752 -163.657 250.752 387.373 GPRESSURE: 49749000 -185.061 24.4285 -182.599 15.183 -440.972 47.5466 -211.67 326.359 276.164 PRESSAVG: 49749000 -70.4014 13.8244 -27.8735 13.8244 70.0206 24.8435 -27.8735 24.8435 -5.40816 GPRESSAVG: 49749000 -71.3044 12.0594 -26.8311 12.7718 70.6696 24.9944 -28.0257 24.318 -7.7764 TIMING: 49749000 CPU: 61631, 0.00845423/step Wall: 61631, 0.00845423/step, 0.589448 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49749000 1859.0775 10348.9851 6803.9969 91.8138 -67861.3398 -502.4245 0.0000 0.0000 22048.5984 -27211.2926 311.6280 -49259.8910 -27032.0234 310.9436 -145.2582 -116.6229 311243.6342 -1.9296 -2.8038 PRESSURE: 49749500 -672.271 20.4001 411.285 20.4001 28.6622 47.2584 411.285 47.2584 -670.228 GPRESSURE: 49749500 -573.552 -5.09067 231.376 -128.801 49.6627 74.9705 415.024 -107.855 -681.568 PRESSAVG: 49749500 -67.017 -79.1826 49.5501 -79.1826 93.9662 35.0486 49.5501 35.0486 -10.0247 GPRESSAVG: 49749500 -67.1933 -79.0041 50.8093 -77.5807 94.2698 34.2419 50.3827 35.7482 -12.3259 TIMING: 49749500 CPU: 61635.2, 0.00842843/step Wall: 61635.2, 0.00842843/step, 0.586478 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49749500 1941.3670 10469.8627 6819.6248 89.2985 -67649.4673 -634.9419 0.0000 0.0000 22020.7325 -26943.5237 311.2342 -48964.2562 -26776.5341 311.3600 -437.9455 -401.8194 311379.6221 5.6415 4.9169 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 -144.377 -136.246 -173.85 -136.246 -293.272 79.3959 -173.85 79.3959 -145.557 GPRESSURE: 49750000 -201.454 -52.4997 -258.062 -173.049 -220.075 232.05 23.6637 -34.1128 -158.81 PRESSAVG: 49750000 -14.3683 -106.947 0.782852 -106.947 68.883 6.15024 0.782852 6.15024 35.1561 GPRESSAVG: 49750000 -14.231 -103.566 1.35805 -106.573 67.5515 7.77683 0.0877748 8.99265 32.6752 TIMING: 49750000 CPU: 61639.4, 0.00849888/step Wall: 61639.4, 0.00849888/step, 0.5902 hours remaining, 3894.156250 MB of memory 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 1874.9398 10415.2036 6818.4857 84.4622 -67492.2298 -742.6929 0.0000 0.0000 21996.3530 -27045.4785 310.8896 -49041.8315 -26878.4366 311.8729 -194.4020 -193.4464 312700.5057 29.8903 28.6652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49750000 LDB: ============= START OF LOAD BALANCING ============== 61643.9 LDB: ============== END OF LOAD BALANCING =============== 61643.9 LDB: =============== DONE WITH MIGRATION ================ 61643.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61644.3 LDB: Largest compute 3033 load 0.041999 is 14.0% of average load 0.299585 LDB: Average compute 0.010217 is 3.4% of average load 0.299585 LDB: TIME 61644.3 LOAD: AVG 0.299585 MAX 0.330199 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 61644.3 LOAD: AVG 0.299585 MAX 0.330199 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 61644.3 LOAD: AVG 0.299585 MAX 0.315969 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 61644.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 61644.3 PRESSURE: 49750500 -114.774 35.306 193.094 35.306 257.918 66.9622 193.094 66.9622 -213.214 GPRESSURE: 49750500 -113.289 117.609 331.166 106.943 304.481 31.3274 182.365 29.5609 -228.114 PRESSAVG: 49750500 10.3587 -39.0866 -3.11921 -39.0866 -41.6066 -34.4009 -3.11921 -34.4009 2.8191 GPRESSAVG: 49750500 9.76462 -42.2128 -1.45375 -38.6887 -41.6838 -34.0078 -3.44172 -35.9109 3.02792 TIMING: 49750500 CPU: 61643.7, 0.00849038/step Wall: 61643.7, 0.00849038/step, 0.58843 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49750500 1853.7899 10388.9441 6876.2964 94.9547 -67912.6723 -526.5624 0.0000 0.0000 21947.8395 -27277.4101 310.2039 -49225.2496 -27104.5728 310.1298 -23.3566 -12.3072 311494.5730 -9.4762 -9.6304 PRESSURE: 49751000 -512.063 147.904 460.423 147.904 18.0265 -99.9611 460.423 -99.9611 -194.838 GPRESSURE: 49751000 -425.762 196.879 229.556 -41.9658 -166.954 -56.3397 290.096 -50.0652 -2.46276 PRESSAVG: 49751000 -64.5499 -64.8805 5.46774 -64.8805 23.0579 -136.4 5.46774 -136.4 4.35989 GPRESSAVG: 49751000 -65.6071 -63.5137 3.11392 -66.2786 23.3611 -137.201 6.66851 -136.125 4.26315 TIMING: 49751000 CPU: 61647.9, 0.0084316/step Wall: 61647.9, 0.0084316/step, 0.583186 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49751000 1870.4382 10372.5967 6872.1182 110.6115 -67824.5633 -607.2281 0.0000 0.0000 21751.5609 -27454.4659 307.4298 -49206.0268 -27294.6283 310.2479 -229.6249 -198.3927 311807.1548 -12.3773 -12.6609 PRESSURE: 49751500 -433.669 -31.1736 486.33 -31.1736 -42.3651 94.7388 486.33 94.7388 72.6946 GPRESSURE: 49751500 -358.74 -45.2432 369.655 -108.357 -31.1482 -84.2089 540.674 128.003 -39.2093 PRESSAVG: 49751500 -13.6201 14.1607 -54.0612 14.1607 21.3704 7.55703 -54.0612 7.55703 40.9298 GPRESSAVG: 49751500 -15.599 12.3992 -51.6613 17.2167 19.5036 7.39882 -55.4778 5.83416 42.0633 TIMING: 49751500 CPU: 61652, 0.00834151/step Wall: 61652, 0.00834151/step, 0.575796 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49751500 1861.9456 10342.0403 6800.1799 96.7225 -67892.4080 -644.3855 0.0000 0.0000 21959.7437 -27476.1614 310.3722 -49435.9051 -27290.5169 308.9801 -134.4466 -143.0325 311236.9799 16.2267 15.3226 LDB: ============= START OF LOAD BALANCING ============== 61657.3 LDB: ============== END OF LOAD BALANCING =============== 61657.3 LDB: =============== DONE WITH MIGRATION ================ 61657.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61657.7 LDB: Largest compute 1282 load 0.042168 is 14.1% of average load 0.298826 LDB: Average compute 0.010191 is 3.4% of average load 0.298826 LDB: TIME 61657.7 LOAD: AVG 0.298826 MAX 0.321414 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 61657.7 LOAD: AVG 0.298826 MAX 0.321414 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 61657.7 LOAD: AVG 0.298826 MAX 0.315142 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 61657.7 LDB: =============== DONE WITH MIGRATION ================ 61657.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49752000 556.811 -163.108 -337.375 -163.108 461.877 66.8427 -337.375 66.8427 219.414 GPRESSURE: 49752000 470.922 -88.6139 -176.208 -131.372 621.443 77.8869 -224.174 140.797 217.347 PRESSAVG: 49752000 -38.5488 -40.2906 -18.3326 -40.2906 28.2473 -35.7221 -18.3326 -35.7221 -11.9068 GPRESSAVG: 49752000 -38.6773 -41.4065 -17.9616 -42.4557 26.704 -34.7211 -16.6751 -35.6224 -12.283 TIMING: 49752000 CPU: 61656.2, 0.00834935/step Wall: 61656.2, 0.00834935/step, 0.575177 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49752000 1772.7350 10356.2539 6816.7088 89.6180 -67901.6823 -441.4191 0.0000 0.0000 22045.7121 -27262.0735 311.5872 -49307.7856 -27092.7329 309.1388 412.7008 436.5708 310759.2199 -7.4027 -8.0854 PRESSURE: 49752500 -145.865 272.823 114.716 272.823 481.649 627.887 114.716 627.887 139.2 GPRESSURE: 49752500 -56.568 -123.518 98.3905 154.207 385.686 385.605 178.099 418.443 237.312 PRESSAVG: 49752500 17.8529 -74.9037 61.7463 -74.9037 -69.8102 -37.2518 61.7463 -37.2518 -41.288 GPRESSAVG: 49752500 19.0704 -76.8513 59.5844 -74.4661 -70.653 -37.8856 59.6128 -39.8313 -42.0512 TIMING: 49752500 CPU: 61660.4, 0.00837408/step Wall: 61660.4, 0.00837408/step, 0.575718 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49752500 1828.8857 10510.7109 6848.1279 93.8490 -67733.9662 -688.7608 0.0000 0.0000 21892.2073 -27248.9462 309.4176 -49141.1535 -27076.0571 310.8265 158.3279 188.8100 310617.8106 -31.0818 -31.2113 PRESSURE: 49753000 365.781 33.2843 -94.9055 33.2843 249.186 137.72 -94.9055 137.72 -463.833 GPRESSURE: 49753000 379.693 -28.3065 -178.303 77.2425 291.495 218.053 9.59542 286.086 -460.514 PRESSAVG: 49753000 19.5042 -74.3941 60.7097 -74.3941 35.1012 8.26112 60.7097 8.26112 1.93684 GPRESSAVG: 49753000 19.1071 -73.0969 60.3674 -71.5742 34.9748 9.62689 60.5053 10.0651 1.79322 TIMING: 49753000 CPU: 61664.6, 0.00838378/step Wall: 61664.6, 0.00838378/step, 0.57522 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49753000 1898.2591 10448.1241 6829.5366 91.3023 -67440.0634 -628.2496 0.0000 0.0000 21990.9422 -26810.1487 310.8131 -48801.0909 -26645.6526 312.5293 50.3780 70.2246 311429.8868 18.8474 18.6250 PRESSURE: 49753500 382.189 -364.645 -303.364 -364.645 -125.86 -77.123 -303.364 -77.123 -367.308 GPRESSURE: 49753500 415.137 -345.44 -230.603 -303.997 -150.525 -48.4751 -88.0268 260.781 -346.681 PRESSAVG: 49753500 47.4739 -72.0058 41.5935 -72.0058 -62.9953 -73.8648 41.5935 -73.8648 -7.86352 GPRESSAVG: 49753500 47.8548 -72.2013 43.7472 -74.694 -63.1905 -75.2013 41.6255 -73.3935 -9.43291 TIMING: 49753500 CPU: 61668.8, 0.00840998/step Wall: 61668.8, 0.00840998/step, 0.57585 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49753500 1887.3958 10278.4423 6885.1496 93.6951 -67704.4047 -616.9859 0.0000 0.0000 22049.1970 -27127.5107 311.6365 -49176.7078 -26958.0821 312.2692 -36.9929 -27.3562 310636.3435 -7.7950 -8.2562 LDB: ============= START OF LOAD BALANCING ============== 61670.8 LDB: ============== END OF LOAD BALANCING =============== 61670.8 LDB: =============== DONE WITH MIGRATION ================ 61670.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61671.1 LDB: Largest compute 140 load 0.042913 is 14.3% of average load 0.299493 LDB: Average compute 0.010237 is 3.4% of average load 0.299493 LDB: TIME 61671.1 LOAD: AVG 0.299493 MAX 0.327281 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 61671.1 LOAD: AVG 0.299493 MAX 0.327281 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 61671.1 LOAD: AVG 0.299493 MAX 0.315919 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 61671.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 61671.1 PRESSURE: 49754000 668.65 -291.207 282.279 -291.207 -33.5345 364.036 282.279 364.036 -81.0801 GPRESSURE: 49754000 775.589 -429.349 348.7 -325.98 40.7803 362.138 60.3186 197.524 -178.309 PRESSAVG: 49754000 -32.2588 -75.1674 -36.0722 -75.1674 42.7909 -2.71762 -36.0722 -2.71762 2.28991 GPRESSAVG: 49754000 -31.4656 -75.2079 -37.3083 -77.3975 42.8642 -3.45463 -37.9503 -6.28371 2.221 TIMING: 49754000 CPU: 61673, 0.00840507/step Wall: 61673, 0.00840507/step, 0.574347 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49754000 1849.9599 10342.8676 6904.5005 85.0453 -67730.8252 -550.6665 0.0000 0.0000 21990.7896 -27108.3289 310.8110 -49099.1185 -26940.5668 311.1482 184.6785 212.6868 311379.7431 4.2740 4.5399 PRESSURE: 49754500 240.191 -565.434 -16.9412 -565.434 -555.702 -145.108 -16.9412 -145.108 32.6427 GPRESSURE: 49754500 120.278 -604.559 -82.8245 -329.637 -534.747 3.83739 230.866 4.08597 204.557 PRESSAVG: 49754500 -20.2909 -50.299 -39.2845 -50.299 37.5825 -15.5574 -39.2845 -15.5574 -14.2267 GPRESSAVG: 49754500 -18.756 -49.9809 -39.809 -49.7241 37.3757 -15.0009 -39.6989 -17.2735 -14.7153 TIMING: 49754500 CPU: 61677.2, 0.00834014/step Wall: 61677.2, 0.00834014/step, 0.568751 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49754500 1811.0991 10270.4295 6816.1382 88.3077 -67576.5316 -581.8293 0.0000 0.0000 22049.7266 -27122.6599 311.6440 -49172.3865 -26944.6840 311.1086 -94.2897 -69.9707 311719.3846 1.0216 1.3014 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 360.939 -154.452 -341.273 -154.452 43.0476 92.0704 -341.273 92.0704 -160.591 GPRESSURE: 49755000 356.314 -118.253 -430.073 -133.088 71.2672 178.89 -177.197 5.09409 -114.039 PRESSAVG: 49755000 43.428 -3.61886 -11.8266 -3.61886 -37.7027 6.94763 -11.8266 6.94763 -8.06296 GPRESSAVG: 49755000 45.5414 -4.02971 -10.1397 -3.72897 -38.3825 7.29219 -12.4218 5.88883 -10.3334 TIMING: 49755000 CPU: 61681.4, 0.00836867/step Wall: 61681.4, 0.00836867/step, 0.569534 hours remaining, 3894.156250 MB of memory 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 1875.4168 10372.9062 6865.3371 89.8846 -67933.7278 -423.0059 0.0000 0.0000 21979.6302 -27173.5588 310.6532 -49153.1890 -27005.6310 310.4868 81.1320 104.5141 310633.7401 -0.7792 -1.0582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49755000 LDB: ============= START OF LOAD BALANCING ============== 61684.2 LDB: ============== END OF LOAD BALANCING =============== 61684.2 LDB: =============== DONE WITH MIGRATION ================ 61684.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61684.5 LDB: Largest compute 140 load 0.042586 is 14.2% of average load 0.299221 LDB: Average compute 0.010260 is 3.4% of average load 0.299221 LDB: TIME 61684.5 LOAD: AVG 0.299221 MAX 0.320742 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 61684.5 LOAD: AVG 0.299221 MAX 0.320742 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 61684.5 LOAD: AVG 0.299221 MAX 0.315323 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 61684.5 LDB: =============== DONE WITH MIGRATION ================ 61684.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49755500 -13.0194 406.857 257.421 406.857 -432.938 346.264 257.421 346.264 -281.171 GPRESSURE: 49755500 -148.86 376.131 148.984 481.842 -366.891 488.406 330.596 353.71 -164.857 PRESSAVG: 49755500 18.8838 59.7202 44.278 59.7202 2.39539 33.5933 44.278 33.5933 -0.788773 GPRESSAVG: 49755500 17.1604 60.4811 43.206 59.462 3.45788 33.8751 44.2465 32.6348 0.321832 TIMING: 49755500 CPU: 61685.5, 0.00837083/step Wall: 61685.5, 0.00837082/step, 0.568518 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49755500 1879.0691 10303.5451 6834.6979 76.0633 -67666.1179 -524.2631 0.0000 0.0000 22082.2062 -27014.7993 312.1030 -49097.0055 -26849.7053 311.0980 -242.3759 -226.8690 311738.3406 6.8301 6.9801 PRESSURE: 49756000 288.729 -110.938 -80.3738 -110.938 374.612 -111.62 -80.3738 -111.62 423.946 GPRESSURE: 49756000 394.486 -12.8071 -120.964 -101.235 290.387 -222.443 35.094 -120.639 438.705 PRESSAVG: 49756000 12.7626 -19.2825 -19.6256 -19.2825 7.69415 -11.4853 -19.6256 -11.4853 -11.0047 GPRESSAVG: 49756000 12.6014 -18.27 -18.5074 -22.5468 5.59955 -12.0422 -18.7049 -11.3885 -10.3469 TIMING: 49756000 CPU: 61689.7, 0.00840349/step Wall: 61689.7, 0.00840349/step, 0.56957 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49756000 1843.4202 10297.6109 6825.8857 85.7328 -67585.2383 -586.9031 0.0000 0.0000 22135.3890 -26984.1028 312.8547 -49119.4918 -26818.3326 311.3335 362.4293 374.5261 311431.6654 3.1507 2.6180 PRESSURE: 49756500 -443.761 12.2914 170.466 12.2914 211.35 18.3049 170.466 18.3049 257.399 GPRESSURE: 49756500 -335.608 -207.152 333.692 -54.4693 92.9047 -176.546 210.821 -118.001 307.73 PRESSAVG: 49756500 -79.4205 -49.3265 -19.9693 -49.3265 11.3299 -67.4773 -19.9693 -67.4773 19.9623 GPRESSAVG: 49756500 -80.3799 -51.8541 -20.1325 -49.8466 14.0087 -67.3263 -19.9147 -67.5427 21.2645 TIMING: 49756500 CPU: 61694, 0.00843656/step Wall: 61694, 0.00843656/step, 0.570639 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49756500 1806.3116 10404.9433 6831.2125 81.7351 -67704.9552 -768.3403 0.0000 0.0000 22145.8207 -27203.2722 313.0021 -49349.0929 -27030.0512 311.4710 8.3292 21.6755 309322.4119 -16.0428 -15.0356 LDB: ============= START OF LOAD BALANCING ============== 61697.6 LDB: ============== END OF LOAD BALANCING =============== 61697.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 61697.6 LDB: ============= START OF LOAD BALANCING ============== 61698 LDB: Largest compute 1150 load 0.042558 is 14.2% of average load 0.300196 LDB: Average compute 0.010257 is 3.4% of average load 0.300196 LDB: TIME 61698 LOAD: AVG 0.300196 MAX 0.324977 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 61698 LOAD: AVG 0.300196 MAX 0.324977 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 61698 LOAD: AVG 0.300196 MAX 0.316503 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 61698 LDB: =============== DONE WITH MIGRATION ================ 61698 Info: useSync: 1 useProxySync: 0 PRESSURE: 49757000 379.718 -45.9093 -92.2929 -45.9093 848.734 -336.2 -92.2929 -336.2 428.307 GPRESSURE: 49757000 261.621 123.539 -102.796 54.0226 948.732 -346.06 -19.3416 -281.792 551.887 PRESSAVG: 49757000 -46.9795 -62.7176 -44.3414 -62.7176 73.6237 6.88953 -44.3414 6.88953 5.01491 GPRESSAVG: 49757000 -47.6837 -62.8173 -45.7922 -63.4286 72.8615 8.16139 -42.9427 4.97276 4.56804 TIMING: 49757000 CPU: 61698.2, 0.00845578/step Wall: 61698.2, 0.00845578/step, 0.570765 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49757000 1834.5628 10250.8303 6868.4256 76.7173 -67898.7056 -345.7485 0.0000 0.0000 21847.6206 -27366.2975 308.7875 -49213.9181 -27194.6841 310.7625 552.2532 587.4133 311142.5791 10.5530 9.9153 PRESSURE: 49757500 774.794 -169.641 208.94 -169.641 -203.457 161.27 208.94 161.27 -437.873 GPRESSURE: 49757500 566.07 -68.9714 -30.2134 -45.801 18.4352 122.95 94.0224 182.387 -336.666 PRESSAVG: 49757500 59.4594 -0.193946 29.9743 -0.193946 36.8401 -41.2148 29.9743 -41.2148 -13.86 GPRESSAVG: 49757500 57.6916 0.11482 29.4907 0.482037 38.3361 -41.6629 29.3965 -42.1222 -14.4189 TIMING: 49757500 CPU: 61702.4, 0.00837937/step Wall: 61702.4, 0.00837937/step, 0.564444 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49757500 1852.2369 10131.3799 6842.5913 78.0306 -67925.8534 -527.6238 0.0000 0.0000 22102.3256 -27446.9128 312.3874 -49549.2385 -27264.5627 309.3394 44.4881 82.6133 311334.6502 27.4798 27.2029 PRESSURE: 49758000 845.703 -145.404 541.823 -145.404 1126.11 45.5996 541.823 45.5996 488.684 GPRESSURE: 49758000 844.188 -53.5378 566.414 -285.88 1189.16 -113.584 279.383 -58.2186 526.661 PRESSAVG: 49758000 -100.104 10.3066 6.83766 10.3066 56.9116 15.9148 6.83766 15.9148 2.80822 GPRESSAVG: 49758000 -97.994 11.0687 9.8572 8.85561 57.3528 13.77 4.02938 17.2673 4.49566 TIMING: 49758000 CPU: 61706.6, 0.00843511/step Wall: 61706.6, 0.00843511/step, 0.567027 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49758000 1828.5719 10324.1195 6780.6110 76.3553 -67850.8122 -532.9108 0.0000 0.0000 21919.3251 -27454.7401 309.8009 -49374.0653 -27286.9335 310.2979 820.1648 853.3364 309505.3213 -13.4613 -12.0485 LDB: ============= START OF LOAD BALANCING ============== 61711.1 LDB: ============== END OF LOAD BALANCING =============== 61711.1 LDB: =============== DONE WITH MIGRATION ================ 61711.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61711.4 LDB: Largest compute 1378 load 0.043612 is 14.6% of average load 0.299067 LDB: Average compute 0.010211 is 3.4% of average load 0.299067 LDB: TIME 61711.4 LOAD: AVG 0.299067 MAX 0.32412 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 61711.4 LOAD: AVG 0.299067 MAX 0.32412 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 61711.4 LOAD: AVG 0.299067 MAX 0.315263 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 61711.4 LDB: =============== DONE WITH MIGRATION ================ 61711.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49758500 -94.9057 96.1928 -98.2097 96.1928 644.235 -165.737 -98.2097 -165.737 -436.647 GPRESSURE: 49758500 -166.013 -71.6497 -50.2111 114.329 593.195 -209.258 -24.8344 72.0336 -281.265 PRESSAVG: 49758500 -3.78795 10.5347 25.3764 10.5347 45.0355 16.7469 25.3764 16.7469 -5.34615 GPRESSAVG: 49758500 -3.15905 12.2534 23.1111 13.4453 42.8693 16.0081 28.4227 16.7941 -5.64234 TIMING: 49758500 CPU: 61710.8, 0.00844501/step Wall: 61710.8, 0.00844501/step, 0.56652 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49758500 1878.1627 10130.5935 6829.3098 79.1222 -67970.4542 -597.5372 0.0000 0.0000 22055.9715 -27594.8317 311.7322 -49650.8032 -27417.7391 309.9025 37.5608 48.6394 311398.2966 11.9671 11.3560 PRESSURE: 49759000 -238.966 -118.647 70.2905 -118.647 -256.454 378.32 70.2905 378.32 325.133 GPRESSURE: 49759000 -359.904 -108.513 208.668 -30.6781 -227.202 258.001 -163.132 392.479 436.769 PRESSAVG: 49759000 -41.0313 4.1907 17.3288 4.1907 93.5052 40.5692 17.3288 40.5692 29.051 GPRESSAVG: 49759000 -40.9781 5.64854 17.0046 5.37165 92.2595 39.7193 17.6734 39.0292 29.0992 TIMING: 49759000 CPU: 61715, 0.00840942/step Wall: 61715, 0.00840942/step, 0.562964 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49759000 1839.4809 10397.9445 6845.2171 84.4862 -67706.4632 -721.5269 0.0000 0.0000 21971.7736 -27289.0879 310.5422 -49260.8616 -27111.0859 309.9570 -56.7623 -50.1124 311788.1596 27.1750 26.7935 PRESSURE: 49759500 -16.4446 551.075 205.062 551.075 -122.633 294.805 205.062 294.805 -210.518 GPRESSURE: 49759500 -64.2485 533.874 221.155 489.324 -120.139 319.735 195.568 -68.3241 -116.523 PRESSAVG: 49759500 -8.01458 40.9411 -12.4222 40.9411 78.7015 6.69344 -12.4222 6.69344 22.3696 GPRESSAVG: 49759500 -8.0429 37.9075 -13.4461 42.7532 78.565 5.65265 -12.7366 8.03347 20.0008 TIMING: 49759500 CPU: 61719.2, 0.0083816/step Wall: 61719.2, 0.00838159/step, 0.559937 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49759500 1968.8194 10294.6431 6900.2030 90.6254 -67832.2559 -699.9878 0.0000 0.0000 22320.0941 -26957.8586 315.4652 -49277.9528 -26778.9887 311.3952 -116.5321 -100.3037 310399.5489 31.0188 30.1743 LDB: ============= START OF LOAD BALANCING ============== 61724.5 LDB: ============== END OF LOAD BALANCING =============== 61724.5 LDB: =============== DONE WITH MIGRATION ================ 61724.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61724.9 LDB: Largest compute 1106 load 0.042506 is 14.2% of average load 0.300282 LDB: Average compute 0.010255 is 3.4% of average load 0.300282 LDB: TIME 61724.9 LOAD: AVG 0.300282 MAX 0.320423 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 61724.9 LOAD: AVG 0.300282 MAX 0.320423 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 61724.9 LOAD: AVG 0.300282 MAX 0.31677 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 61724.9 LDB: =============== DONE WITH MIGRATION ================ 61724.9 Info: useSync: 1 useProxySync: 0 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: 49760000 -377.247 -248.913 -294.963 -248.913 -70.6491 -89.3524 -294.963 -89.3524 613.266 GPRESSURE: 49760000 -211.732 93.9874 -78.7978 -177.541 -26.483 0.967498 -256.259 -231.119 516.038 PRESSAVG: 49760000 -54.1733 41.4063 19.1301 41.4063 13.3552 32.5696 19.1301 32.5696 1.12745 GPRESSAVG: 49760000 -53.519 43.1847 19.4692 43.5023 13.9376 31.3004 18.8865 30.9654 2.57548 TIMING: 49760000 CPU: 61723.4, 0.00842917/step Wall: 61723.4, 0.00842917/step, 0.561945 hours remaining, 3894.156250 MB of memory 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 1904.8745 10450.4815 6835.3572 98.3936 -67720.8318 -686.0210 0.0000 0.0000 21947.0104 -27170.7356 310.1922 -49117.7460 -27006.2763 312.1810 55.1231 92.6077 310495.2879 -13.2302 -12.3353 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49760000 PRESSURE: 49760500 667.762 -15.5577 91.0074 -15.5577 -143.246 -39.8741 91.0074 -39.8741 766.843 GPRESSURE: 49760500 570.452 -20.9769 139.977 68.6354 -257.306 -109.716 78.4075 70.7315 1009.06 PRESSAVG: 49760500 -65.0342 -8.00602 -22.9431 -8.00602 31.2382 -2.03106 -22.9431 -2.03106 12.5257 GPRESSAVG: 49760500 -63.7312 -8.487 -22.368 -7.34897 31.6627 -0.634626 -22.8027 -2.59868 12.9649 TIMING: 49760500 CPU: 61727.6, 0.00839687/step Wall: 61727.6, 0.00839687/step, 0.558625 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49760500 1863.0406 10324.0700 6842.0062 74.8873 -67989.6803 -541.6939 0.0000 0.0000 21856.8530 -27570.5172 308.9179 -49427.3701 -27396.5016 309.9234 430.4529 440.7358 310815.0630 -7.0901 -6.3679 PRESSURE: 49761000 217.02 54.2754 -88.2741 54.2754 -275.777 138.162 -88.2741 138.162 267.709 GPRESSURE: 49761000 227.395 40.7956 -100.838 75.7046 -297.341 107.101 -191.074 237.02 260.82 PRESSAVG: 49761000 1.60605 18.627 80.0069 18.627 13.4445 -67.3868 80.0069 -67.3868 21.903 GPRESSAVG: 49761000 1.88467 19.8026 78.5959 17.0092 12.88 -68.7301 79.6262 -68.3621 22.4085 TIMING: 49761000 CPU: 61731.8, 0.00837713/step Wall: 61731.8, 0.00837713/step, 0.556148 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49761000 1914.0667 10469.3731 6857.4909 84.0219 -67880.0194 -516.7219 0.0000 0.0000 21714.7917 -27356.9970 306.9101 -49071.7887 -27198.0986 308.7197 69.6509 63.6246 309374.6178 12.3178 12.3911 PRESSURE: 49761500 -29.4009 475.058 -141.201 475.058 -384.354 18.3516 -141.201 18.3516 945.413 GPRESSURE: 49761500 135.846 209.938 -186.703 321.917 -279.275 72.3848 -112.328 -117.899 764.376 PRESSAVG: 49761500 -78.3328 29.3516 26.0519 29.3516 71.6915 -20.7923 26.0519 -20.7923 27.7004 GPRESSAVG: 49761500 -79.2385 26.7975 26.007 28.6715 72.4793 -22.6493 27.0336 -21.5266 26.1448 TIMING: 49761500 CPU: 61736, 0.0084276/step Wall: 61736, 0.0084276/step, 0.558328 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49761500 1908.7405 10452.2913 6896.3870 88.4839 -67817.9132 -685.4358 0.0000 0.0000 21936.0445 -27221.4017 310.0372 -49157.4463 -27063.3629 310.8565 177.2194 206.9827 309292.7767 7.0197 6.4619 LDB: ============= START OF LOAD BALANCING ============== 61738 LDB: ============== END OF LOAD BALANCING =============== 61738 LDB: =============== DONE WITH MIGRATION ================ 61738 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61738.3 LDB: Largest compute 1260 load 0.040778 is 13.5% of average load 0.301539 LDB: Average compute 0.010303 is 3.4% of average load 0.301539 LDB: TIME 61738.3 LOAD: AVG 0.301539 MAX 0.326447 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 61738.4 LOAD: AVG 0.301539 MAX 0.326447 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 61738.4 LOAD: AVG 0.301539 MAX 0.317324 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 61738.4 LDB: =============== DONE WITH MIGRATION ================ 61738.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49762000 -228.833 -132.076 -167.957 -132.076 359.299 -34.7538 -167.957 -34.7538 -22.7906 GPRESSURE: 49762000 -149.723 -169.028 -238.638 -121.288 455.232 -79.1906 -35.369 -83.7272 -64.1251 PRESSAVG: 49762000 -48.1389 16.3611 19.8852 16.3611 67.9611 51.9173 19.8852 51.9173 38.4088 GPRESSAVG: 49762000 -49.4886 18.3487 18.4837 16.036 66.9112 54.5808 20.7583 49.0529 38.1738 TIMING: 49762000 CPU: 61740.3, 0.00847828/step Wall: 61740.3, 0.00847828/step, 0.560509 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49762000 1881.9075 10345.7608 6889.9902 81.0408 -67969.2438 -528.9973 0.0000 0.0000 22016.8281 -27282.7137 311.1790 -49299.5418 -27114.4902 311.0860 35.8918 80.4613 309103.6109 19.4104 18.5321 PRESSURE: 49762500 83.9963 144.287 231.611 144.287 -1.80857 41.51 231.611 41.51 -470.663 GPRESSURE: 49762500 166.979 220.004 144.947 -104.593 -82.8633 48.969 334.852 -49.8014 -502.91 PRESSAVG: 49762500 -82.6074 66.2347 2.91749 66.2347 39.1837 17.2804 2.91749 17.2804 10.3638 GPRESSAVG: 49762500 -80.9634 65.9733 3.99176 64.695 39.6731 16.4765 1.24688 21.5856 11.9159 TIMING: 49762500 CPU: 61744.5, 0.00849322/step Wall: 61744.5, 0.00849322/step, 0.560316 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49762500 1800.5690 10288.1705 6848.2099 83.0876 -67910.9870 -680.2134 0.0000 0.0000 21968.4445 -27602.7189 310.4951 -49571.1634 -27428.7419 309.3584 -129.4916 -139.5980 310884.9915 -11.0200 -9.7915 PRESSURE: 49763000 276.054 -130.968 245.556 -130.968 224.722 -343.497 245.556 -343.497 76.5675 GPRESSURE: 49763000 332.754 -211.434 234.809 -65.4302 211.992 -397.661 156.909 -264.179 27.9291 PRESSAVG: 49763000 -21.3143 34.6575 -34.7127 34.6575 1.74148 36.709 -34.7127 36.709 -1.50577 GPRESSAVG: 49763000 -22.1679 33.5207 -32.6599 37.328 1.52043 36.4493 -34.5781 37.0342 -0.931279 TIMING: 49763000 CPU: 61748.7, 0.00840467/step Wall: 61748.7, 0.00840467/step, 0.553307 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49763000 1872.1040 10442.1285 6822.4075 95.1285 -67962.2836 -536.8960 0.0000 0.0000 22089.7934 -27177.6176 312.2102 -49267.4111 -27008.3649 310.4842 192.4481 190.8920 309784.8913 -7.0262 -7.1929 LDB: ============= START OF LOAD BALANCING ============== 61751.5 LDB: ============== END OF LOAD BALANCING =============== 61751.5 LDB: =============== DONE WITH MIGRATION ================ 61751.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61751.9 LDB: Largest compute 1282 load 0.040327 is 13.4% of average load 0.300826 LDB: Average compute 0.010279 is 3.4% of average load 0.300826 LDB: TIME 61751.9 LOAD: AVG 0.300826 MAX 0.323314 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 61751.9 LOAD: AVG 0.300826 MAX 0.323314 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 61751.9 LOAD: AVG 0.300826 MAX 0.31734 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 61751.9 LDB: =============== DONE WITH MIGRATION ================ 61751.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49763500 -635.225 -118.191 -81.9241 -118.191 78.6979 -376.376 -81.9241 -376.376 -48.4228 GPRESSURE: 49763500 -421.991 -129.108 -61.6471 -136.037 -25.9658 -308.863 -80.083 -342.177 -60.3887 PRESSAVG: 49763500 0.12641 46.7079 -43.4124 46.7079 15.8139 42.6339 -43.4124 42.6339 40.0234 GPRESSAVG: 49763500 -0.791907 46.5622 -43.3697 46.7954 15.122 42.5747 -44.4868 42.0782 39.8037 TIMING: 49763500 CPU: 61752.9, 0.00844928/step Wall: 61752.9, 0.00844928/step, 0.555071 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49763500 1871.9197 10354.2709 6865.7282 88.0363 -67926.3065 -703.6334 0.0000 0.0000 22177.0003 -27272.9846 313.4428 -49449.9849 -27100.2191 311.6935 -201.6499 -169.4486 309713.9577 18.6546 18.0446 PRESSURE: 49764000 -565.971 52.6557 -55.7626 52.6557 -456.271 -160.406 -55.7626 -160.406 -463.549 GPRESSURE: 49764000 -385.311 -120.024 -320.077 -70.8238 -581.797 -152.428 -8.4059 -39.9469 -454.806 PRESSAVG: 49764000 43.0239 26.8225 -55.1508 26.8225 -14.5852 69.7523 -55.1508 69.7523 -14.5571 GPRESSAVG: 49764000 42.3674 25.6942 -57.7846 26.5817 -15.2973 72.4347 -54.1254 69.4545 -13.5087 TIMING: 49764000 CPU: 61757.2, 0.0084497/step Wall: 61757.2, 0.0084497/step, 0.553925 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49764000 1852.7844 10436.1317 6841.5647 82.7398 -67754.9753 -750.7824 0.0000 0.0000 22086.9640 -27205.5730 312.1703 -49292.5369 -27029.2959 311.3306 -495.2637 -473.9713 310113.6042 4.6272 4.5205 PRESSURE: 49764500 505.813 -24.1154 -241.876 -24.1154 113.257 -197.479 -241.876 -197.479 -100.748 GPRESSURE: 49764500 581.66 -147.048 -107.934 -82.8173 153.618 -93.7242 -247.354 -22.0628 -103.815 PRESSAVG: 49764500 29.4231 35.1951 -48.8252 35.1951 -46.1178 -38.2369 -48.8252 -38.2369 34.9565 GPRESSAVG: 49764500 28.9373 36.1477 -47.7268 37.0234 -46.263 -38.0208 -48.1283 -37.224 34.426 TIMING: 49764500 CPU: 61761.4, 0.00835799/step Wall: 61761.4, 0.00835799/step, 0.546752 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49764500 1861.7173 10167.6272 6873.3689 83.9117 -67776.3441 -589.5565 0.0000 0.0000 22084.4078 -27294.8677 312.1341 -49379.2754 -27119.8168 310.2521 172.7742 210.4878 310407.8417 6.0873 5.7001 LDB: ============= START OF LOAD BALANCING ============== 61765 LDB: ============== END OF LOAD BALANCING =============== 61765 LDB: =============== DONE WITH MIGRATION ================ 61765 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61765.3 LDB: Largest compute 1400 load 0.041446 is 13.8% of average load 0.300347 LDB: Average compute 0.010243 is 3.4% of average load 0.300347 LDB: TIME 61765.3 LOAD: AVG 0.300347 MAX 0.326189 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 61765.3 LOAD: AVG 0.300347 MAX 0.326189 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 61765.3 LOAD: AVG 0.300347 MAX 0.316804 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 61765.3 LDB: =============== DONE WITH MIGRATION ================ 61765.3 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 49765000 -670.528 -47.4266 -106.851 -47.4266 -96.5807 410.735 -106.851 410.735 -81.2841 GPRESSURE: 49765000 -480.078 -147.819 52.962 -42.4839 -170.624 471.613 -251.28 423.387 -47.0891 PRESSAVG: 49765000 18.1471 8.03939 -46.7275 8.03939 13.4273 73.6481 -46.7275 73.6481 -18.4465 GPRESSAVG: 49765000 18.6866 7.22933 -48.029 10.2526 11.6806 74.174 -47.1571 73.2457 -18.4313 TIMING: 49765000 CPU: 61765.5, 0.0083869/step Wall: 61765.5, 0.0083869/step, 0.547478 hours remaining, 3894.156250 MB of memory 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 1915.1726 10339.4053 6864.8816 86.0018 -67653.6180 -759.5224 0.0000 0.0000 21911.1549 -27296.5242 309.6854 -49207.6791 -27131.9476 309.7466 -282.7977 -232.5969 309712.9890 4.3760 3.9786 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49765000 PRESSURE: 49765500 -674.268 218.451 20.9524 218.451 -989.433 155.764 20.9524 155.764 -188.419 GPRESSURE: 49765500 -529.789 40.7057 97.0094 296.039 -898.661 162.489 -32.2404 255.465 -335.696 PRESSAVG: 49765500 43.0901 27.6168 -41.0142 27.6168 1.18391 42.9599 -41.0142 42.9599 -8.15228 GPRESSAVG: 49765500 44.2981 26.7803 -39.9309 25.4017 1.07416 42.3085 -40.3368 43.1031 -7.90074 TIMING: 49765500 CPU: 61769.8, 0.00843297/step Wall: 61769.8, 0.00843297/step, 0.549314 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49765500 1915.9562 10270.0700 6823.3508 87.1070 -67734.8411 -853.0234 0.0000 0.0000 22133.5244 -27357.8561 312.8283 -49491.3805 -27184.5730 310.9201 -617.3736 -588.0485 310187.6686 12.0406 12.4905 PRESSURE: 49766000 887.697 233.628 -134.603 233.628 746.789 35.4883 -134.603 35.4883 -661.111 GPRESSURE: 49766000 960.765 112.328 6.21144 155.234 622.372 63.2088 2.48824 -20.9809 -518.964 PRESSAVG: 49766000 1.21059 -20.0597 -78.9194 -20.0597 -14.4957 -18.6742 -78.9194 -18.6742 16.0371 GPRESSAVG: 49766000 1.39368 -21.078 -80.4962 -21.1747 -12.4575 -17.7944 -80.1808 -19.7493 16.3843 TIMING: 49766000 CPU: 61774, 0.00846714/step Wall: 61774, 0.00846714/step, 0.550364 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49766000 1914.0756 10417.1952 6857.0157 73.2716 -67731.0894 -523.8598 0.0000 0.0000 21830.9974 -27162.3937 308.5525 -48993.3911 -26992.1775 310.6192 324.4587 354.7242 310007.4005 0.9173 1.7735 LDB: ============= START OF LOAD BALANCING ============== 61778.5 LDB: ============== END OF LOAD BALANCING =============== 61778.5 LDB: =============== DONE WITH MIGRATION ================ 61778.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61778.8 LDB: Largest compute 2942 load 0.043001 is 14.3% of average load 0.300970 LDB: Average compute 0.010276 is 3.4% of average load 0.300970 LDB: TIME 61778.8 LOAD: AVG 0.30097 MAX 0.318023 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 61778.8 LOAD: AVG 0.30097 MAX 0.318023 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 61778.8 LOAD: AVG 0.30097 MAX 0.316912 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 61778.8 LDB: =============== DONE WITH MIGRATION ================ 61778.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49766500 -527.346 -56.1517 380.286 -56.1517 -733.018 162.276 380.286 162.276 -606.336 GPRESSURE: 49766500 -402.209 -96.7981 294.179 -131.542 -694.376 71.0584 275.387 -205.948 -711.479 PRESSAVG: 49766500 -10.1908 16.0165 -10.5119 16.0165 39.3333 -1.84134 -10.5119 -1.84134 33.231 GPRESSAVG: 49766500 -9.00845 17.9764 -9.77837 17.2198 38.8625 -3.4175 -12.3683 -1.68926 32.6795 TIMING: 49766500 CPU: 61778.2, 0.00841234/step Wall: 61778.2, 0.00841234/step, 0.545634 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49766500 1927.5036 10180.6321 6739.7446 94.8424 -67835.9740 -702.7401 0.0000 0.0000 21907.3534 -27688.6379 309.6317 -49595.9914 -27513.4264 310.1925 -622.2334 -602.6879 311492.3740 20.7912 20.8445 PRESSURE: 49767000 17.2189 -124.379 -68.345 -124.379 318.674 205.75 -68.345 205.75 -450.321 GPRESSURE: 49767000 132.495 -153.874 122.477 -349.657 215.001 174.992 8.09264 181.565 -399.369 PRESSAVG: 49767000 -38.6496 77.7461 -23.337 77.7461 109.644 -5.24743 -23.337 -5.24743 -16.8234 GPRESSAVG: 49767000 -36.2552 76.8112 -23.4173 78.895 109.27 -5.95692 -23.2955 -6.79077 -16.5057 TIMING: 49767000 CPU: 61782.4, 0.00844583/step Wall: 61782.4, 0.00844583/step, 0.546633 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49767000 1927.0805 10177.4718 6847.8430 76.5480 -67943.6360 -488.3986 0.0000 0.0000 21692.8544 -27710.2369 306.6000 -49403.0914 -27554.7532 308.8529 -38.1427 -17.2909 309798.1322 18.0570 18.8365 PRESSURE: 49767500 -115.077 -291.596 402.547 -291.596 301.861 248.427 402.547 248.427 -238.847 GPRESSURE: 49767500 -184.115 -250.63 333.324 -347.175 395.117 303.853 360.295 183.556 -220.556 PRESSAVG: 49767500 -69.7221 -58.8979 -61.8942 -58.8979 80.0558 89.9405 -61.8942 89.9405 13.4379 GPRESSAVG: 49767500 -69.988 -58.7652 -60.1347 -58.7814 79.9248 90.1885 -62.8502 91.1507 11.6111 TIMING: 49767500 CPU: 61786.7, 0.00847262/step Wall: 61786.7, 0.00847262/step, 0.54719 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49767500 1829.7419 10278.8075 6851.2758 83.3473 -67737.3395 -776.5116 0.0000 0.0000 22065.2638 -27405.4148 311.8636 -49470.6786 -27229.1895 308.5419 -17.3546 -3.1848 310833.0004 7.9239 7.1826 LDB: ============= START OF LOAD BALANCING ============== 61792 LDB: ============== END OF LOAD BALANCING =============== 61792 LDB: =============== DONE WITH MIGRATION ================ 61792 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61792.4 LDB: Largest compute 1106 load 0.041458 is 13.8% of average load 0.300130 LDB: Average compute 0.010290 is 3.4% of average load 0.300130 LDB: TIME 61792.4 LOAD: AVG 0.30013 MAX 0.319187 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 61792.4 LOAD: AVG 0.30013 MAX 0.319187 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 61792.4 LOAD: AVG 0.30013 MAX 0.316534 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 61792.4 LDB: =============== DONE WITH MIGRATION ================ 61792.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49768000 -626.79 -137.191 94.2762 -137.191 -414.102 34.3355 94.2762 34.3355 -303.178 GPRESSURE: 49768000 -705.467 -243.568 56.5372 -42.4573 -263.291 2.54363 164.153 -50.6563 -286.653 PRESSAVG: 49768000 -14.361 67.35 -7.24306 67.35 22.3577 10.2863 -7.24306 10.2863 -11.4978 GPRESSAVG: 49768000 -14.2222 68.0796 -5.97987 66.3712 22.642 9.95634 -5.91832 11.7337 -11.4885 TIMING: 49768000 CPU: 61790.9, 0.00847631/step Wall: 61790.9, 0.00847631/step, 0.546251 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49768000 1897.8615 10321.1161 6812.6011 101.9524 -67667.3997 -762.2516 0.0000 0.0000 21814.2430 -27481.8772 308.3157 -49296.1202 -27316.6329 309.8015 -448.0236 -418.4702 309402.1158 -1.1670 -1.0229 PRESSURE: 49768500 -152.978 -72.7119 -228.911 -72.7119 640.08 -75.6809 -228.911 -75.6809 670.905 GPRESSURE: 49768500 36.2813 6.86612 -110.637 -172.705 645.679 -89.0774 -306.853 -123.551 568.505 PRESSAVG: 49768500 -68.4053 -7.05911 58.8454 -7.05911 44.9748 -7.95853 58.8454 -7.95853 23.6875 GPRESSAVG: 49768500 -68.3441 -6.49338 57.6173 -8.38833 44.3634 -8.99231 57.8589 -7.86887 23.2113 TIMING: 49768500 CPU: 61795.1, 0.00844912/step Wall: 61795.1, 0.00844911/step, 0.543325 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49768500 1885.2505 10402.3013 6803.7936 77.3715 -67819.3433 -552.5749 0.0000 0.0000 22122.9396 -27080.2617 312.6787 -49203.2013 -26912.9793 311.2604 386.0023 416.8218 309749.7416 0.0856 -0.2565 PRESSURE: 49769000 265.904 228.161 -245.058 228.161 -133.371 227.988 -245.058 227.988 139.942 GPRESSURE: 49769000 327.872 174.995 -262.424 280.649 -131.726 235.993 -269.158 312.16 126.847 PRESSAVG: 49769000 -48.1814 -50.7009 7.65775 -50.7009 77.1704 -15.2993 7.65775 -15.2993 31.0393 GPRESSAVG: 49769000 -49.4653 -52.3193 7.38739 -51.5276 77.2861 -13.6367 7.02856 -14.5648 30.1663 TIMING: 49769000 CPU: 61799.3, 0.00844129/step Wall: 61799.3, 0.00844129/step, 0.541649 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49769000 1831.1615 10330.6184 6824.9770 69.5922 -67940.8732 -553.2095 0.0000 0.0000 21824.2250 -27613.5087 308.4568 -49437.7337 -27449.1768 309.9546 90.8249 107.6643 309680.2254 20.0094 19.3290 PRESSURE: 49769500 -510.418 16.7899 -305.287 16.7899 1.36779 -250.05 -305.287 -250.05 220.363 GPRESSURE: 49769500 -600.22 -87.2352 -90.4328 22.2891 115.587 -139.549 -423.672 -170.592 301.727 PRESSAVG: 49769500 -71.661 42.9027 -48.673 42.9027 11.478 18.4458 -48.673 18.4458 12.5111 GPRESSAVG: 49769500 -72.3169 43.5888 -48.8895 42.2678 11.4258 18.9646 -46.4345 16.3436 13.0082 TIMING: 49769500 CPU: 61803.6, 0.008433/step Wall: 61803.6, 0.00843299/step, 0.539946 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49769500 1928.5022 10272.5180 6815.7761 84.2997 -67768.9611 -751.8949 0.0000 0.0000 21763.4023 -27656.3577 307.5971 -49419.7600 -27490.0662 308.8159 -96.2290 -60.9689 309994.9428 -15.8906 -15.9610 LDB: ============= START OF LOAD BALANCING ============== 61805.5 LDB: ============== END OF LOAD BALANCING =============== 61805.5 LDB: =============== DONE WITH MIGRATION ================ 61805.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61805.9 LDB: Largest compute 1260 load 0.043594 is 14.5% of average load 0.300847 LDB: Average compute 0.010303 is 3.4% of average load 0.300847 LDB: TIME 61805.9 LOAD: AVG 0.300847 MAX 0.321673 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 61805.9 LOAD: AVG 0.300847 MAX 0.321673 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 61805.9 LOAD: AVG 0.300847 MAX 0.317028 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 61805.9 LDB: =============== DONE WITH MIGRATION ================ 61805.9 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 49770000 165.012 -223.817 380.666 -223.817 182.969 60.6691 380.666 60.6691 -49.5188 GPRESSURE: 49770000 207.999 -53.4732 296.86 -294.183 128.922 198.69 293.441 -42.0659 8.88514 PRESSAVG: 49770000 -26.1836 51.919 -19.2079 51.919 -14.7303 63.9514 -19.2079 63.9514 16.9031 GPRESSAVG: 49770000 -25.0203 49.1081 -17.7835 52.29 -14.0227 61.3398 -20.5971 61.5925 17.7448 TIMING: 49770000 CPU: 61807.8, 0.00846099/step Wall: 61807.8, 0.00846099/step, 0.540563 hours remaining, 3894.156250 MB of memory 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 1858.9608 10217.0303 6812.0462 84.7214 -68065.9718 -554.6708 0.0000 0.0000 21828.1806 -27819.7033 308.5127 -49647.8839 -27650.7212 308.2261 99.4874 115.2690 311202.6969 -8.0036 -7.0994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49770000 PRESSURE: 49770500 397.853 -45.8044 196.842 -45.8044 -25.754 100.73 196.842 100.73 577.83 GPRESSURE: 49770500 328.063 -160.183 358.705 89.1747 115.751 28.199 -77.8483 -8.31972 492.568 PRESSAVG: 49770500 37.5397 -40.0368 -28.7339 -40.0368 -36.2858 29.4143 -28.7339 29.4143 9.15149 GPRESSAVG: 49770500 35.4042 -40.3588 -27.4497 -38.9386 -35.5734 32.3187 -25.4418 31.1605 8.40531 TIMING: 49770500 CPU: 61812, 0.008389/step Wall: 61812, 0.008389/step, 0.534799 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49770500 1860.5509 10297.1937 6813.5825 84.9411 -68129.3674 -486.7156 0.0000 0.0000 22189.8199 -27369.9947 313.6240 -49559.8146 -27202.1498 309.2242 316.6429 312.1276 310596.9210 3.4685 2.7454 PRESSURE: 49771000 14.6518 97.611 353.13 97.611 522.179 -70.0993 353.13 -70.0993 703.561 GPRESSURE: 49771000 176.834 -64.391 207.365 131.651 589.286 -209.393 262.933 51.0294 541.663 PRESSAVG: 49771000 14.5284 4.55089 37.1453 4.55089 -15.6261 -62.9972 37.1453 -62.9972 -6.10418 GPRESSAVG: 49771000 14.1427 5.61049 36.2028 4.07837 -16.9175 -63.3606 35.9319 -63.5499 -6.8632 TIMING: 49771000 CPU: 61816.2, 0.00845446/step Wall: 61816.2, 0.00845446/step, 0.537797 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49771000 1884.8823 10350.2528 6861.1377 88.2883 -68093.2666 -453.1667 0.0000 0.0000 21989.8377 -27372.0344 310.7975 -49361.8721 -27203.1660 310.9480 413.4640 435.9277 308922.0515 -2.4006 -3.2127 LDB: ============= START OF LOAD BALANCING ============== 61819 LDB: ============== END OF LOAD BALANCING =============== 61819 LDB: =============== DONE WITH MIGRATION ================ 61819 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61819.4 LDB: Largest compute 1106 load 0.043886 is 14.5% of average load 0.301640 LDB: Average compute 0.010308 is 3.4% of average load 0.301640 LDB: TIME 61819.4 LOAD: AVG 0.30164 MAX 0.326865 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 61819.4 LOAD: AVG 0.30164 MAX 0.326865 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 61819.4 LOAD: AVG 0.30164 MAX 0.31812 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 61819.4 LDB: =============== DONE WITH MIGRATION ================ 61819.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49771500 405.315 -2.57205 -162.422 -2.57205 139.036 210.104 -162.422 210.104 424.459 GPRESSURE: 49771500 389.33 -49.7059 -102.346 -134.631 147.351 295.416 -88.1338 255.532 434.426 PRESSAVG: 49771500 36.3864 1.35995 28.952 1.35995 37.0929 -22.1123 28.952 -22.1123 -11.5185 GPRESSAVG: 49771500 38.9573 1.89423 30.2689 0.791488 35.0773 -21.3464 30.0624 -23.4685 -11.428 TIMING: 49771500 CPU: 61820.4, 0.00845006/step Wall: 61820.4, 0.00845006/step, 0.536344 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49771500 1826.3025 10311.5456 6832.7122 98.4956 -67869.5133 -725.9140 0.0000 0.0000 21883.4747 -27642.8966 309.2942 -49526.3713 -27468.0056 310.4521 322.9367 323.7019 309309.3198 20.6536 20.8689 PRESSURE: 49772000 -5.53108 -4.55134 216.9 -4.55134 300.348 -129.624 216.9 -129.624 196.49 GPRESSURE: 49772000 -11.6057 -3.811 358.429 75.2271 277.064 -175.716 103.482 0.115676 226.105 PRESSAVG: 49772000 -50.423 4.84842 50.6944 4.84842 83.7711 22.7653 50.6944 22.7653 -37.1448 GPRESSAVG: 49772000 -50.9116 5.53112 49.7939 6.86676 83.7038 24.6474 50.8127 23.9033 -39.239 TIMING: 49772000 CPU: 61824.6, 0.00842119/step Wall: 61824.6, 0.00842119/step, 0.533342 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49772000 1886.3592 10304.8702 6845.3155 89.9730 -67813.0191 -667.8137 0.0000 0.0000 21945.4680 -27408.8469 310.1704 -49354.3148 -27234.1396 309.7501 163.7689 163.8543 309893.1707 -1.2656 -2.1489 PRESSURE: 49772500 -426.106 -31.1124 -22.5679 -31.1124 -173.483 -301.741 -22.5679 -301.741 381.792 GPRESSURE: 49772500 -324.6 -5.50597 56.9035 -221.292 -180.367 -328.661 -23.527 -166.39 345.329 PRESSAVG: 49772500 -54.0472 -14.087 -2.30491 -14.087 68.134 -23.9864 -2.30491 -23.9864 17.2005 GPRESSAVG: 49772500 -52.7913 -15.6467 -3.26988 -14.1143 67.7757 -24.8748 -2.22937 -23.8898 17.1005 TIMING: 49772500 CPU: 61828.9, 0.00841972/step Wall: 61828.9, 0.00841972/step, 0.53208 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49772500 1861.4320 10397.4635 6895.4443 86.1990 -68002.7745 -575.4574 0.0000 0.0000 21899.5463 -27438.1468 309.5214 -49337.6931 -27267.4023 310.2548 -72.5990 -53.2130 310644.3480 10.4291 10.6950 LDB: ============= START OF LOAD BALANCING ============== 61832.5 LDB: ============== END OF LOAD BALANCING =============== 61832.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 61832.5 LDB: ============= START OF LOAD BALANCING ============== 61832.8 LDB: Largest compute 140 load 0.040518 is 13.4% of average load 0.301281 LDB: Average compute 0.010257 is 3.4% of average load 0.301281 LDB: TIME 61832.9 LOAD: AVG 0.301281 MAX 0.319401 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 61832.9 LOAD: AVG 0.301281 MAX 0.319401 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 61832.9 LOAD: AVG 0.301281 MAX 0.315987 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 61832.9 LDB: =============== DONE WITH MIGRATION ================ 61832.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49773000 -459.759 507.575 153.528 507.575 -212.987 -261.15 153.528 -261.15 -240.097 GPRESSURE: 49773000 -296.929 444.028 218.436 270.37 -323.081 -239.451 157.919 -360.795 -284.224 PRESSAVG: 49773000 2.6405 1.30007 -41.138 1.30007 -24.6792 41.6113 -41.138 41.6113 -10.3115 GPRESSAVG: 49773000 4.16197 -0.870777 -41.8252 1.6454 -24.3139 40.8403 -40.55 40.8883 -10.3723 TIMING: 49773000 CPU: 61833.1, 0.00840685/step Wall: 61833.1, 0.00840685/step, 0.530099 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49773000 1811.3597 10413.5694 6814.9364 78.9533 -67674.1777 -767.4438 0.0000 0.0000 21919.5430 -27403.2598 309.8040 -49322.8027 -27228.6753 310.1164 -304.2809 -301.4113 311191.6544 -10.7834 -10.1748 PRESSURE: 49773500 -152.313 363.718 279.982 363.718 -591.526 39.8584 279.982 39.8584 671.955 GPRESSURE: 49773500 -110.215 421.625 294.719 201.365 -524.404 -47.6412 373.552 -100.012 645.773 PRESSAVG: 49773500 21.5672 30.8252 9.7301 30.8252 -1.31054 -18.2034 9.7301 -18.2034 12.994 GPRESSAVG: 49773500 21.8595 30.7996 8.6371 29.5604 -3.45362 -17.3584 10.0122 -19.1738 14.582 TIMING: 49773500 CPU: 61837.3, 0.00841253/step Wall: 61837.3, 0.00841253/step, 0.529288 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49773500 1832.4251 10170.8909 6819.6900 88.1128 -67994.0683 -628.5686 0.0000 0.0000 21980.8142 -27730.7039 310.6700 -49711.5180 -27556.8840 309.0675 -23.9614 3.7183 309226.9697 11.0836 10.9960 PRESSURE: 49774000 675.561 82.3228 24.3235 82.3228 619.923 178.139 24.3235 178.139 471.637 GPRESSURE: 49774000 695.483 112.367 24.8416 76.0298 715.567 202.484 -88.9231 -61.2301 426.581 PRESSAVG: 49774000 -22.8436 23.9683 16.3248 23.9683 -11.9436 3.0247 16.3248 3.0247 -11.053 GPRESSAVG: 49774000 -23.5701 24.115 18.0137 23.7786 -11.113 1.48532 15.3796 4.69223 -9.86852 TIMING: 49774000 CPU: 61841.5, 0.00839075/step Wall: 61841.5, 0.00839075/step, 0.526752 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49774000 1846.3487 10349.3491 6818.4604 83.5399 -67972.7603 -503.1085 0.0000 0.0000 21981.8799 -27396.2907 310.6850 -49378.1706 -27227.6185 309.2684 589.0405 612.5438 309082.2029 -15.2800 -14.8505 LDB: ============= START OF LOAD BALANCING ============== 61846 LDB: ============== END OF LOAD BALANCING =============== 61846 LDB: =============== DONE WITH MIGRATION ================ 61846 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61846.3 LDB: Largest compute 2942 load 0.040255 is 13.4% of average load 0.300134 LDB: Average compute 0.010255 is 3.4% of average load 0.300134 LDB: TIME 61846.3 LOAD: AVG 0.300134 MAX 0.322096 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 61846.3 LOAD: AVG 0.300134 MAX 0.322096 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 61846.3 LOAD: AVG 0.300134 MAX 0.316344 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 61846.3 LDB: =============== DONE WITH MIGRATION ================ 61846.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49774500 -492.31 279.121 -169.811 279.121 -68.1899 -64.8557 -169.811 -64.8557 12.5909 GPRESSURE: 49774500 -411.182 221.37 -190.157 342.976 -83.3681 6.64228 -349.325 -110.638 28.4519 PRESSAVG: 49774500 -16.7062 96.3071 68.1649 96.3071 30.4287 -1.36686 68.1649 -1.36686 -4.27727 GPRESSAVG: 49774500 -14.7759 96.8289 70.6792 95.1304 29.077 -2.28517 68.9421 -1.12539 -3.11067 TIMING: 49774500 CPU: 61845.7, 0.00843266/step Wall: 61845.7, 0.00843266/step, 0.528213 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49774500 1857.2277 10308.9552 6866.2279 81.7506 -67624.3113 -714.8807 0.0000 0.0000 21976.9745 -27248.0561 310.6157 -49225.0306 -27060.5592 310.5469 -182.6364 -155.3661 311157.9139 3.1484 3.7302 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: 49775000 406.423 122.378 172.187 122.378 98.092 425.077 172.187 425.077 259.745 GPRESSURE: 49775000 273.963 133.979 64.1923 -87.7346 204.34 413.446 291.24 186.548 293.609 PRESSAVG: 49775000 -68.3602 25.1705 34.5265 25.1705 103.117 29.3717 34.5265 29.3717 -2.06108 GPRESSAVG: 49775000 -67.9634 23.8258 32.0011 24.7979 101.652 28.8628 35.2601 29.2842 0.0618145 TIMING: 49775000 CPU: 61849.9, 0.00845996/step Wall: 61849.9, 0.00845996/step, 0.528747 hours remaining, 3894.156250 MB of memory 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 1884.8683 10110.0718 6862.9748 83.3821 -67842.9326 -397.2382 0.0000 0.0000 21919.9079 -27378.9659 309.8091 -49298.8737 -27201.1686 310.2704 254.7532 257.3041 311901.0402 10.8986 11.2501 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49775000 PRESSURE: 49775500 26.9938 90.1982 349.183 90.1982 526.915 -38.7021 349.183 -38.7021 559.915 GPRESSURE: 49775500 178.641 -138.076 481.538 216.002 578.777 117.91 328.108 42.4241 425.669 PRESSAVG: 49775500 -7.38244 16.4291 79.3327 16.4291 44.2536 51.9543 79.3327 51.9543 30.1558 GPRESSAVG: 49775500 -6.74338 16.66 79.1667 16.9531 46.3859 55.1145 77.8952 50.3756 27.3446 TIMING: 49775500 CPU: 61854.1, 0.00835641/step Wall: 61854.1, 0.00835641/step, 0.521115 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49775500 1872.8056 10160.5482 6871.1989 87.5587 -67877.6427 -478.7927 0.0000 0.0000 21949.5223 -27414.8017 310.2277 -49364.3240 -27232.7500 309.2605 371.2748 394.3626 311425.7003 22.3423 22.3291 LDB: ============= START OF LOAD BALANCING ============== 61859.4 LDB: ============== END OF LOAD BALANCING =============== 61859.4 LDB: =============== DONE WITH MIGRATION ================ 61859.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61859.7 LDB: Largest compute 3033 load 0.041020 is 13.7% of average load 0.299869 LDB: Average compute 0.010219 is 3.4% of average load 0.299869 LDB: TIME 61859.7 LOAD: AVG 0.299869 MAX 0.32095 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 61859.7 LOAD: AVG 0.299869 MAX 0.32095 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 61859.8 LOAD: AVG 0.299869 MAX 0.316232 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 61859.8 LDB: =============== DONE WITH MIGRATION ================ 61859.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49776000 809.255 -138.522 -78.4193 -138.522 644.903 -3.25593 -78.4193 -3.25593 650.024 GPRESSURE: 49776000 763.89 -248.329 -72.9947 131.442 635.618 13.6423 -13.4529 -133.629 702.139 PRESSAVG: 49776000 -22.7341 -5.73785 27.5024 -5.73785 31.2891 -19.3839 27.5024 -19.3839 29.6962 GPRESSAVG: 49776000 -22.4702 -5.14866 27.2342 -6.31432 30.53 -19.1077 27.4321 -18.5043 31.1869 TIMING: 49776000 CPU: 61858.3, 0.00840582/step Wall: 61858.3, 0.00840582/step, 0.523029 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49776000 1840.6257 10443.1632 6801.4313 92.9880 -68156.8367 -365.5490 0.0000 0.0000 21951.6650 -27392.5124 310.2580 -49344.1774 -27220.3329 309.8046 701.3942 700.5489 309332.2619 12.7504 13.0822 PRESSURE: 49776500 -17.4667 285.292 309.304 285.292 485.884 -136.755 309.304 -136.755 346.331 GPRESSURE: 49776500 -20.8039 254.989 74.9787 221.77 545.102 -307.271 143.279 -153.229 328.674 PRESSAVG: 49776500 -11.6601 2.93018 1.87573 2.93018 56.826 24.8997 1.87573 24.8997 -1.72932 GPRESSAVG: 49776500 -11.1131 4.09724 4.6976 1.5463 58.6323 24.4032 3.76768 22.8339 -0.586914 TIMING: 49776500 CPU: 61862.5, 0.00848126/step Wall: 61862.5, 0.00848126/step, 0.526545 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49776500 1976.4824 10221.2530 6840.4836 90.2463 -67864.9202 -418.2425 0.0000 0.0000 21707.9969 -27446.7005 306.8141 -49154.6974 -27284.1717 309.7701 271.5825 284.3239 309760.6120 14.4789 15.6441 PRESSURE: 49777000 -149.957 -11.0529 -2.37521 -11.0529 -434.747 460.679 -2.37521 460.679 588.21 GPRESSURE: 49777000 -41.316 -5.63607 122.928 -19.8803 -504.804 240.548 116.696 496.082 555.579 PRESSAVG: 49777000 12.4259 -7.04163 -1.09453 -7.04163 -9.91048 -54.7573 -1.09453 -54.7573 9.7057 GPRESSAVG: 49777000 14.105 -7.61071 0.568126 -6.78156 -9.89229 -53.8879 -0.382714 -54.119 9.15852 TIMING: 49777000 CPU: 61866.8, 0.00844327/step Wall: 61866.8, 0.00844327/step, 0.523014 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49777000 1880.6152 10303.9189 6844.5741 88.7850 -67791.1926 -604.7617 0.0000 0.0000 22104.7395 -27173.3214 312.4215 -49278.0609 -27005.3922 310.0049 1.1687 3.1529 310902.0997 4.0737 4.4571 PRESSURE: 49777500 -194.613 142.385 -504.046 142.385 324.393 211.686 -504.046 211.686 -242.948 GPRESSURE: 49777500 -214.92 23.9346 -312.487 165.972 318.847 180.674 -445.641 228.807 -90.2918 PRESSAVG: 49777500 -76.3135 -30.6492 13.9697 -30.6492 58.8638 -29.8037 13.9697 -29.8037 -6.32467 GPRESSAVG: 49777500 -76.2983 -31.1995 13.1607 -31.1627 57.4767 -29.5206 15.2101 -30.1994 -7.19131 TIMING: 49777500 CPU: 61870.9, 0.00838942/step Wall: 61870.9, 0.00838942/step, 0.518513 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49777500 1896.6192 10218.2214 6858.2768 84.8634 -67897.2241 -411.1250 0.0000 0.0000 21829.2169 -27421.1514 308.5273 -49250.3684 -27257.6521 310.0780 -37.7224 4.5451 311969.2615 -7.9248 -8.6710 LDB: ============= START OF LOAD BALANCING ============== 61872.9 LDB: ============== END OF LOAD BALANCING =============== 61872.9 LDB: =============== DONE WITH MIGRATION ================ 61872.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61873.3 LDB: Largest compute 140 load 0.045318 is 15.2% of average load 0.298007 LDB: Average compute 0.010194 is 3.4% of average load 0.298007 LDB: TIME 61873.3 LOAD: AVG 0.298007 MAX 0.330274 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 61873.3 LOAD: AVG 0.298007 MAX 0.330274 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 61873.3 LOAD: AVG 0.298007 MAX 0.313869 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 61873.3 LDB: =============== DONE WITH MIGRATION ================ 61873.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49778000 -325.418 179.069 108.4 179.069 -21.2743 642.243 108.4 642.243 -156.369 GPRESSURE: 49778000 -6.36738 247.157 91.8896 53.3926 -102.824 484.444 139.665 335.6 -313.82 PRESSAVG: 49778000 47.325 -9.83432 75.2882 -9.83432 -7.54362 -45.3822 75.2882 -45.3822 26.5262 GPRESSAVG: 49778000 48.549 -11.6691 73.3775 -9.00723 -6.06039 -46.7585 73.6982 -43.8699 27.4275 TIMING: 49778000 CPU: 61875.2, 0.0084071/step Wall: 61875.2, 0.0084071/step, 0.518438 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49778000 1928.8662 10509.3357 6839.5132 88.1981 -68010.0636 -534.5037 0.0000 0.0000 21892.3835 -27286.2706 309.4201 -49178.6541 -27120.9394 310.3541 -167.6871 -141.0038 310653.4196 22.1025 23.3054 PRESSURE: 49778500 -566.152 118.396 -81.8064 118.396 -337.953 24.3453 -81.8064 24.3453 -120.989 GPRESSURE: 49778500 -487.322 -62.5887 -303.68 89.7855 -325.288 126.844 123.225 -7.98293 -146.749 PRESSAVG: 49778500 -20.7728 17.9992 8.75782 17.9992 -24.4094 31.6475 8.75782 31.6475 12.5628 GPRESSAVG: 49778500 -23.486 19.7404 7.77909 18.2476 -23.7911 31.9051 11.1563 32.2199 11.2045 TIMING: 49778500 CPU: 61879.3, 0.00839227/step Wall: 61879.3, 0.00839228/step, 0.516358 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49778500 1833.1385 10337.2398 6818.6231 78.6574 -67573.2537 -775.5790 0.0000 0.0000 22064.9369 -27216.2371 311.8589 -49281.1740 -27047.8142 310.3222 -341.6979 -319.7862 311263.5998 -10.8731 -12.0242 PRESSURE: 49779000 123.754 57.1291 326.407 57.1291 -975.155 -81.5979 326.407 -81.5979 -168.371 GPRESSURE: 49779000 186.92 120.686 168.152 210.398 -908.521 -78.3405 171.804 -75.5973 -192.368 PRESSAVG: 49779000 -38.5096 -27.6085 0.144115 -27.6085 17.8464 30.3074 0.144115 30.3074 -16.8461 GPRESSAVG: 49779000 -38.283 -27.1931 -0.828968 -27.4976 17.5982 30.9562 0.881194 30.4601 -16.0351 TIMING: 49779000 CPU: 61883.5, 0.00838517/step Wall: 61883.5, 0.00838517/step, 0.514756 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49779000 1856.7770 10348.1662 6867.9621 91.4296 -67541.5635 -725.9736 0.0000 0.0000 21979.3699 -27123.8323 310.6496 -49103.2022 -26951.3123 311.1420 -339.9242 -304.6562 311949.0441 -12.5031 -12.2400 LDB: ============= START OF LOAD BALANCING ============== 61886.3 LDB: ============== END OF LOAD BALANCING =============== 61886.3 LDB: =============== DONE WITH MIGRATION ================ 61886.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61886.7 LDB: Largest compute 2942 load 0.043056 is 14.4% of average load 0.298464 LDB: Average compute 0.010228 is 3.4% of average load 0.298464 LDB: TIME 61886.7 LOAD: AVG 0.298464 MAX 0.319659 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 61886.7 LOAD: AVG 0.298464 MAX 0.319659 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 61886.7 LOAD: AVG 0.298464 MAX 0.31464 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 61886.7 LDB: =============== DONE WITH MIGRATION ================ 61886.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49779500 234.845 -260.799 219.184 -260.799 -354.789 106.881 219.184 106.881 282.391 GPRESSURE: 49779500 198.167 -364.482 268.288 -185.972 -173.701 251.08 251.885 96.6113 141.625 PRESSAVG: 49779500 25.0367 2.26363 16.4126 2.26363 0.537111 2.81448 16.4126 2.81448 -7.00622 GPRESSAVG: 49779500 25.215 3.68943 15.5497 3.54983 -0.489701 2.34599 16.055 2.25621 -6.46725 TIMING: 49779500 CPU: 61887.8, 0.00844584/step Wall: 61887.8, 0.00844584/step, 0.517307 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49779500 1898.9641 10417.6725 6852.0401 94.5895 -67945.0454 -581.6808 0.0000 0.0000 21959.3058 -27304.1543 310.3660 -49263.4600 -27136.9983 311.1350 54.1491 55.3637 311304.2746 6.1892 6.0860 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: 49780000 816.935 247.84 -40.0095 247.84 243.255 -31.5882 -40.0095 -31.5882 420.504 GPRESSURE: 49780000 606.712 256.066 157.293 311.064 360.632 -115.999 19.3874 77.8431 518.344 PRESSAVG: 49780000 -45.388 6.65554 11.2723 6.65554 5.23552 -18.9839 11.2723 -18.9839 -26.3235 GPRESSAVG: 49780000 -44.6261 4.65148 10.0074 7.15748 4.58411 -20.3821 12.7525 -16.4675 -25.0533 TIMING: 49780000 CPU: 61892, 0.0084432/step Wall: 61892, 0.0084432/step, 0.515973 hours remaining, 3894.156250 MB of memory 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 1883.3741 10347.1574 6872.0826 81.0466 -67853.5851 -484.6874 0.0000 0.0000 21854.3571 -27300.2547 308.8827 -49154.6118 -27139.3968 310.7082 493.5646 495.2297 311236.1615 -22.1587 -21.6984 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49780000 PRESSURE: 49780500 3.16519 324.203 80.4656 324.203 -118.118 -21.0659 80.4656 -21.0659 217.528 GPRESSURE: 49780500 199.459 -23.038 30.1986 330.08 -324.312 135.216 113.121 -33.1227 266.812 PRESSAVG: 49780500 -58.3815 -53.607 -21.9039 -53.607 41.5656 15.1957 -21.9039 15.1957 4.66042 GPRESSAVG: 49780500 -57.4112 -55.49 -21.9495 -51.6055 40.8179 15.0403 -23.5823 14.9706 4.30201 TIMING: 49780500 CPU: 61896.2, 0.00843092/step Wall: 61896.2, 0.00843092/step, 0.514052 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49780500 1829.3156 10294.5319 6832.9478 85.1581 -67816.8944 -540.2268 0.0000 0.0000 21799.4692 -27515.6986 308.1069 -49315.1679 -27344.7428 309.7688 34.1914 47.3196 311486.6233 -4.0518 -4.0971 LDB: ============= START OF LOAD BALANCING ============== 61899.9 LDB: ============== END OF LOAD BALANCING =============== 61899.9 LDB: =============== DONE WITH MIGRATION ================ 61899.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61900.2 LDB: Largest compute 2942 load 0.041944 is 14.0% of average load 0.299944 LDB: Average compute 0.010243 is 3.4% of average load 0.299944 LDB: TIME 61900.2 LOAD: AVG 0.299944 MAX 0.324048 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 61900.2 LOAD: AVG 0.299944 MAX 0.324048 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 61900.2 LOAD: AVG 0.299944 MAX 0.316405 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 61900.2 LDB: =============== DONE WITH MIGRATION ================ 61900.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49781000 -101.505 -129.663 306.206 -129.663 -65.0135 -157.905 306.206 -157.905 38.2151 GPRESSURE: 49781000 -117.105 74.9698 377.692 -35.5858 77.7938 -165.839 296.69 -131.921 -96.4316 PRESSAVG: 49781000 -5.68348 -32.5791 -5.27338 -32.5791 -20.6602 -13.3272 -5.27338 -13.3272 31.5212 GPRESSAVG: 49781000 -5.76233 -32.7554 -6.93598 -35.2315 -19.158 -13.9823 -7.58712 -13.329 30.9825 TIMING: 49781000 CPU: 61900.4, 0.00847424/step Wall: 61900.4, 0.00847424/step, 0.515516 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49781000 1870.1607 10337.3890 6811.5332 84.4128 -67805.6543 -593.4943 0.0000 0.0000 21997.2548 -27298.3981 310.9023 -49295.6528 -27125.9912 309.9346 -42.7678 -45.2475 309996.3453 1.7258 2.0207 PRESSURE: 49781500 -342.697 366.694 113.092 366.694 -423.935 -249.006 113.092 -249.006 285.26 GPRESSURE: 49781500 -325.041 385.99 54.1298 377.887 -230.873 -147.004 66.6783 -208.559 79.7839 PRESSAVG: 49781500 2.67184 50.5669 10.4383 50.5669 34.507 -47.0957 10.4383 -47.0957 21.8561 GPRESSAVG: 49781500 5.15864 48.6643 10.7569 50.9402 35.3024 -44.3555 13.237 -46.001 22.3566 TIMING: 49781500 CPU: 61904.7, 0.00850306/step Wall: 61904.7, 0.00850306/step, 0.516088 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49781500 1827.6781 10368.0306 6872.7092 88.2277 -67924.9123 -739.4232 0.0000 0.0000 22103.1142 -27404.5755 312.3985 -49507.6897 -27226.3658 310.3780 -160.4572 -158.7100 309775.9364 19.6783 20.9392 PRESSURE: 49782000 -130.037 251.435 219.997 251.435 -323.2 -205.399 219.997 -205.399 271.367 GPRESSURE: 49782000 -150.735 31.4631 307.849 293.734 -308.341 -226.853 33.6847 -107.637 296.779 PRESSAVG: 49782000 44.4779 39.8044 -57.8045 39.8044 46.5025 -11.8552 -57.8045 -11.8552 10.7065 GPRESSAVG: 49782000 45.3065 38.5573 -57.4466 41.5641 45.7706 -12.8081 -58.0757 -13.1663 10.0172 TIMING: 49782000 CPU: 61908.9, 0.00848554/step Wall: 61908.9, 0.00848554/step, 0.513846 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49782000 1872.4470 10302.4282 6903.3109 86.0132 -67569.8554 -886.0385 0.0000 0.0000 22064.3559 -27227.3386 311.8507 -49291.6946 -27052.4936 310.8591 -60.6237 -54.0990 309883.2911 33.8956 33.6981 LDB: ============= START OF LOAD BALANCING ============== 61913.4 LDB: ============== END OF LOAD BALANCING =============== 61913.4 LDB: =============== DONE WITH MIGRATION ================ 61913.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61913.8 LDB: Largest compute 1106 load 0.041075 is 13.7% of average load 0.300834 LDB: Average compute 0.010290 is 3.4% of average load 0.300834 LDB: TIME 61913.8 LOAD: AVG 0.300834 MAX 0.322549 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 61913.8 LOAD: AVG 0.300834 MAX 0.322549 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 61913.8 LOAD: AVG 0.300834 MAX 0.317124 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 61913.8 LDB: =============== DONE WITH MIGRATION ================ 61913.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49782500 49.4284 417.271 155.728 417.271 -52.513 -139.57 155.728 -139.57 -77.4816 GPRESSURE: 49782500 -59.9528 87.5172 155.564 458.888 112.805 -105.552 120.177 214.82 -57.0684 PRESSAVG: 49782500 -1.36766 44.6151 25.4421 44.6151 -28.6207 30.5075 25.4421 30.5075 15.6904 GPRESSAVG: 49782500 -1.90114 43.1027 25.2631 43.8772 -29.0515 29.3349 26.484 32.5324 14.2998 TIMING: 49782500 CPU: 61913.2, 0.00849267/step Wall: 61913.2, 0.00849267/step, 0.513099 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49782500 1924.7251 10449.0608 6861.4888 77.5875 -67859.4516 -556.0024 0.0000 0.0000 21957.1426 -27145.4494 310.3354 -49102.5920 -26979.8973 310.2931 -26.8554 -1.4055 309410.9754 -4.7660 -5.5509 PRESSURE: 49783000 597.48 -256.001 -152.426 -256.001 613.946 20.176 -152.426 20.176 542.274 GPRESSURE: 49783000 739.162 -124.257 -167.847 -278.523 583.147 253.117 -153.213 -222.373 467.593 PRESSAVG: 49783000 -96.4057 48.0687 52.954 48.0687 24.5137 -46.6753 52.954 -46.6753 23.5911 GPRESSAVG: 49783000 -94.9415 49.4367 52.762 46.5943 22.6692 -47.9927 53.8929 -46.4322 24.0377 TIMING: 49783000 CPU: 61917.4, 0.00850011/step Wall: 61917.4, 0.00850011/step, 0.512368 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49783000 1822.3441 10443.9872 6919.3689 79.3526 -68008.9528 -510.0141 0.0000 0.0000 22046.9019 -27207.0122 311.6040 -49253.9141 -27031.4289 311.5356 584.5666 596.6340 308952.3939 -16.1003 -16.0782 PRESSURE: 49783500 807.683 -36.3009 -100.984 -36.3009 -23.0968 272.5 -100.984 272.5 733.521 GPRESSURE: 49783500 707.269 -109.36 47.7665 -24.7204 152.319 169.95 77.8047 351.573 694.015 PRESSAVG: 49783500 -44.2657 40.7049 4.39743 40.7049 80.8917 65.7782 4.39743 65.7782 0.623985 GPRESSAVG: 49783500 -45.6069 41.1416 2.89804 39.3496 81.1699 65.7761 3.11241 67.6456 3.52702 TIMING: 49783500 CPU: 61921.7, 0.008453/step Wall: 61921.7, 0.008453/step, 0.508354 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49783500 1822.9523 10381.9225 6832.3836 73.7752 -67756.8346 -658.7778 0.0000 0.0000 22002.2208 -27302.3580 310.9725 -49304.5788 -27130.3574 310.8750 506.0355 517.8674 309561.8092 12.4167 13.0300 LDB: ============= START OF LOAD BALANCING ============== 61927 LDB: ============== END OF LOAD BALANCING =============== 61927 LDB: =============== DONE WITH MIGRATION ================ 61927 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61927.4 LDB: Largest compute 3054 load 0.042688 is 14.3% of average load 0.299191 LDB: Average compute 0.010250 is 3.4% of average load 0.299191 LDB: TIME 61927.4 LOAD: AVG 0.299191 MAX 0.325711 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 61927.4 LOAD: AVG 0.299191 MAX 0.325711 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 61927.4 LOAD: AVG 0.299191 MAX 0.314769 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 61927.4 LDB: =============== DONE WITH MIGRATION ================ 61927.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49784000 -62.2758 69.8669 -215.18 69.8669 -103.472 121.952 -215.18 121.952 335.591 GPRESSURE: 49784000 46.2474 -123.989 -54.9402 -10.4028 -141.317 173.871 -234.418 -138.712 226.936 PRESSAVG: 49784000 -46.178 38.1185 -39.2434 38.1185 66.2117 6.80725 -39.2434 6.80726 7.1778 GPRESSAVG: 49784000 -46.4124 37.9828 -38.3754 36.1304 66.146 8.4124 -39.8275 4.21123 7.01862 TIMING: 49784000 CPU: 61925.9, 0.00849108/step Wall: 61925.9, 0.00849108/step, 0.509465 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49784000 1846.4695 10299.1446 6857.6139 82.4194 -67329.4846 -883.4157 0.0000 0.0000 22083.6605 -27043.5923 312.1236 -49127.2528 -26874.9275 311.2252 56.6144 43.9554 310534.5036 9.0705 8.9174 PRESSURE: 49784500 177.08 88.7728 -99.8021 88.7728 302.176 111.092 -99.8021 111.092 -376.473 GPRESSURE: 49784500 321.558 15.7051 -106.037 221.634 214.876 75.7511 -35.458 63.7116 -287.105 PRESSAVG: 49784500 -5.0118 -5.9742 -33.6978 -5.9742 62.2905 -29.714 -33.6978 -29.714 -40.1871 GPRESSAVG: 49784500 -4.66175 -6.05732 -34.7619 -4.85852 61.0751 -29.6127 -33.798 -29.882 -40.6199 TIMING: 49784500 CPU: 61930.1, 0.00841789/step Wall: 61930.1, 0.00841789/step, 0.503904 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49784500 1844.7314 10310.3794 6950.5569 88.4130 -67797.5766 -621.7731 0.0000 0.0000 22264.7152 -26960.5537 314.6825 -49225.2689 -26777.5163 311.8429 34.2609 83.1097 309685.4960 5.6972 5.2645 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: 49785000 -415.677 -4.10251 165.028 -4.10251 325.945 226.82 165.028 226.82 -150.631 GPRESSURE: 49785000 -285.665 -63.8128 163.69 -7.28333 354.558 190.354 336.398 426.129 -200.811 PRESSAVG: 49785000 -22.9123 -13.3239 -37.1414 -13.3239 -12.4016 51.5592 -37.1414 51.5592 -1.71788 GPRESSAVG: 49785000 -22.3984 -11.9851 -33.9826 -13.7056 -11.1364 52.4601 -37.1172 51.2141 0.366551 TIMING: 49785000 CPU: 61934.5, 0.00883728/step Wall: 61934.5, 0.00883728/step, 0.527782 hours remaining, 3894.156250 MB of memory 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 1892.0132 10413.3089 6856.9647 83.8625 -67905.4730 -530.0901 0.0000 0.0000 22201.1363 -26988.2775 313.7839 -49189.4138 -26815.3902 311.8469 -80.1210 -43.9727 310587.1200 -12.3439 -11.0561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49785000 PRESSURE: 49785500 -594.137 387.562 198.46 387.562 -344.139 -271.213 198.46 -271.213 -762.618 GPRESSURE: 49785500 -462.357 248.88 300.386 340.339 -410.242 -233.133 277.738 -128.168 -721.196 PRESSAVG: 49785500 -58.9741 -15.934 -70.3061 -15.934 72.4951 -24.2294 -70.3061 -24.2294 -0.813399 GPRESSAVG: 49785500 -57.9168 -17.0661 -70.6601 -15.3177 71.2073 -24.2373 -70.4626 -24.2797 -0.381173 TIMING: 49785500 CPU: 61938.8, 0.00850604/step Wall: 61938.8, 0.00850604/step, 0.506818 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49785500 1936.5352 10411.0541 6831.5978 83.1559 -67535.7229 -827.8088 0.0000 0.0000 22170.9348 -26930.2537 313.3571 -49101.1885 -26748.6083 313.0685 -566.9646 -531.2651 310699.3782 4.2359 4.3031 LDB: ============= START OF LOAD BALANCING ============== 61940.8 LDB: ============== END OF LOAD BALANCING =============== 61940.8 LDB: =============== DONE WITH MIGRATION ================ 61940.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61941.1 LDB: Largest compute 1194 load 0.042709 is 14.2% of average load 0.299922 LDB: Average compute 0.010234 is 3.4% of average load 0.299922 LDB: TIME 61941.1 LOAD: AVG 0.299922 MAX 0.323181 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 61941.1 LOAD: AVG 0.299922 MAX 0.323181 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 61941.1 LOAD: AVG 0.299922 MAX 0.316181 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 61941.1 LDB: =============== DONE WITH MIGRATION ================ 61941.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49786000 17.809 227.142 -41.4728 227.142 -121.282 -353.05 -41.4728 -353.05 75.1201 GPRESSURE: 49786000 39.7133 348.304 19.6051 121.845 -204.319 -326.709 137.472 -356.341 199.781 PRESSAVG: 49786000 -7.93129 18.5351 -24.6857 18.5351 40.7023 -30.3713 -24.6857 -30.3713 -11.342 GPRESSAVG: 49786000 -7.4784 20.9186 -24.0665 14.4034 42.3564 -30.5414 -24.3437 -32.4296 -11.5474 TIMING: 49786000 CPU: 61943, 0.00845209/step Wall: 61943, 0.00845209/step, 0.50243 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49786000 1860.3094 10292.2334 6846.5749 76.5920 -67736.0334 -678.8053 0.0000 0.0000 22141.1985 -27197.9305 312.9368 -49339.1290 -27026.1318 312.2029 -9.4511 11.7252 311881.9140 7.1430 7.7769 PRESSURE: 49786500 -184.119 -61.7288 227.66 -61.7288 253.843 42.9858 227.66 42.9858 403.088 GPRESSURE: 49786500 -100.121 92.4042 146.832 33.7126 239.231 -36.1614 302.902 86.572 417.32 PRESSAVG: 49786500 3.50103 69.1947 -80.3815 69.1947 1.49018 35.9556 -80.3815 35.9556 -9.6149 GPRESSAVG: 49786500 2.82998 68.6653 -79.8314 68.2146 -1.01785 37.2537 -78.8677 36.5092 -9.59279 TIMING: 49786500 CPU: 61947.3, 0.00849345/step Wall: 61947.3, 0.00849345/step, 0.503709 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49786500 1859.5535 10354.2515 6869.6881 86.4388 -67632.4025 -708.4581 0.0000 0.0000 22006.1741 -27164.7545 311.0284 -49170.9286 -27000.3345 311.5832 157.6042 185.4767 310432.4433 -1.5412 -2.5936 PRESSURE: 49787000 -82.6958 -111.544 20.3975 -111.544 -613.92 -58.9109 20.3975 -58.9109 135.053 GPRESSURE: 49787000 -93.8505 -163.243 -28.554 -101.527 -590.287 -174.491 11.4779 39.6917 187.199 PRESSAVG: 49787000 -6.7401 81.8533 12.6939 81.8533 89.6728 18.6823 12.6939 18.6823 20.833 GPRESSAVG: 49787000 -8.35941 79.4196 11.2481 81.6289 90.8633 19.4969 12.7468 18.9887 20.0868 TIMING: 49787000 CPU: 61951.5, 0.00843514/step Wall: 61951.5, 0.00843514/step, 0.499079 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49787000 1854.8449 10329.0906 6824.8470 78.6646 -68037.1108 -504.9878 0.0000 0.0000 21890.1075 -27564.5440 309.3879 -49454.6515 -27387.4910 310.1154 -187.1874 -165.6461 310935.7318 34.5886 34.1969 LDB: ============= START OF LOAD BALANCING ============== 61954.3 LDB: ============== END OF LOAD BALANCING =============== 61954.3 LDB: =============== DONE WITH MIGRATION ================ 61954.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61954.6 LDB: Largest compute 2939 load 0.041797 is 14.0% of average load 0.299595 LDB: Average compute 0.010254 is 3.4% of average load 0.299595 LDB: TIME 61954.6 LOAD: AVG 0.299595 MAX 0.320573 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 61954.6 LOAD: AVG 0.299595 MAX 0.320573 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 61954.6 LOAD: AVG 0.299595 MAX 0.315853 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 61954.6 LDB: =============== DONE WITH MIGRATION ================ 61954.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49787500 -486.046 -3.48656 -94.5602 -3.48656 338.729 -186.444 -94.5602 -186.444 -103.982 GPRESSURE: 49787500 -442.643 2.33026 192.608 -19.8727 207.45 -98.065 -232.238 -194.393 -43.3685 PRESSAVG: 49787500 -26.5062 68.2008 -4.84359 68.2008 5.11585 -10.725 -4.84359 -10.725 -6.36545 GPRESSAVG: 49787500 -25.21 68.8457 -5.09172 70.9371 4.2037 -10.9817 -5.19826 -11.0431 -6.48448 TIMING: 49787500 CPU: 61955.7, 0.00848659/step Wall: 61955.7, 0.00848659/step, 0.500944 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49787500 1892.3188 10367.1286 6865.5486 83.6076 -68183.5250 -493.8159 0.0000 0.0000 22003.0147 -27465.7227 310.9837 -49468.7374 -27301.9115 308.8859 -83.7663 -92.8536 309783.5956 -9.2519 -9.1636 PRESSURE: 49788000 4.4706 -204.845 -196.897 -204.845 109.978 348.858 -196.897 348.858 -283.594 GPRESSURE: 49788000 96.7814 -221.382 -111.571 -45.3934 72.6601 254.303 -397.505 394.046 -219.044 PRESSAVG: 49788000 -39.6246 20.7148 17.9325 20.7148 12.541 -44.9958 17.9325 -44.9958 4.48418 GPRESSAVG: 49788000 -38.5207 19.4073 17.5472 19.3239 12.0083 -45.9148 17.823 -43.5584 3.35863 TIMING: 49788000 CPU: 61959.9, 0.00837903/step Wall: 61959.9, 0.00837903/step, 0.493432 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49788000 1831.2413 10456.8282 6852.8307 89.7237 -67968.7803 -578.0017 0.0000 0.0000 21778.2346 -27537.9234 307.8068 -49316.1580 -27367.5983 309.2000 -56.3819 -16.5343 308882.3806 -7.5332 -7.7179 PRESSURE: 49788500 860.168 -99.2097 -290.471 -99.2097 484.077 137.628 -290.471 137.628 98.7891 GPRESSURE: 49788500 749.795 92.1798 -370.196 -71.2753 732.756 140.876 -227.4 69.5238 -9.55006 PRESSAVG: 49788500 19.3743 48.9881 3.89042 48.9881 -0.287789 -35.885 3.89042 -35.885 28.3862 GPRESSAVG: 49788500 17.6617 50.7507 4.65444 48.5927 0.977159 -32.8239 2.60125 -35.5701 28.4361 TIMING: 49788500 CPU: 61964.2, 0.00850053/step Wall: 61964.2, 0.00850053/step, 0.499406 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49788500 1803.7441 10341.5613 6837.2072 70.5162 -68045.8796 -448.0445 0.0000 0.0000 21890.5813 -27550.3140 309.3946 -49440.8954 -27375.7446 309.9317 481.0114 491.0003 310388.0224 15.8242 15.6917 LDB: ============= START OF LOAD BALANCING ============== 61967.8 LDB: ============== END OF LOAD BALANCING =============== 61967.8 LDB: =============== DONE WITH MIGRATION ================ 61967.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61968.2 LDB: Largest compute 98 load 0.042854 is 14.2% of average load 0.300907 LDB: Average compute 0.010278 is 3.4% of average load 0.300907 LDB: TIME 61968.2 LOAD: AVG 0.300907 MAX 0.32583 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 61968.2 LOAD: AVG 0.300907 MAX 0.32583 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 61968.2 LOAD: AVG 0.300907 MAX 0.317187 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 61968.2 LDB: =============== DONE WITH MIGRATION ================ 61968.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49789000 2.999 -170.48 -102.264 -170.48 -229.99 -373.008 -102.264 -373.008 -223.186 GPRESSURE: 49789000 -63.7553 -146.061 -283.757 -76.0059 7.61606 -311.995 -201.355 -268.579 -302.989 PRESSAVG: 49789000 0.560785 50.9337 -15.2051 50.9337 -9.44124 -54.3715 -15.2051 -54.3715 1.63259 GPRESSAVG: 49789000 1.44415 51.6811 -12.9248 50.5674 -8.72168 -54.6636 -15.9798 -53.3703 1.24763 TIMING: 49789000 CPU: 61968.4, 0.00851331/step Wall: 61968.4, 0.00851331/step, 0.498974 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49789000 1843.0242 10244.2641 6852.8758 81.3432 -67857.9068 -718.6922 0.0000 0.0000 22028.0622 -27527.0294 311.3378 -49555.0916 -27354.6666 308.5953 -150.0589 -119.7095 310297.8949 -2.4160 -2.0100 PRESSURE: 49789500 -136.797 -237.934 -64.7744 -237.934 -15.9445 -740.912 -64.7744 -740.912 42.2056 GPRESSURE: 49789500 53.4739 -359.101 -54.7443 -76.6417 -34.2302 -512.385 -218.778 -574.755 -54.1717 PRESSAVG: 49789500 -23.4919 -23.5924 3.47895 -23.5924 41.604 -82.0698 3.47895 -82.0698 2.28042 GPRESSAVG: 49789500 -21.9739 -27.1508 1.42845 -26.0481 43.127 -80.9121 3.84231 -81.1944 0.879393 TIMING: 49789500 CPU: 61972.6, 0.00846437/step Wall: 61972.6, 0.00846437/step, 0.494931 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49789500 1918.9137 10306.9190 6842.0993 80.8357 -68029.1852 -480.4969 0.0000 0.0000 21864.2388 -27496.6755 309.0223 -49360.9144 -27329.8190 308.7181 -36.8453 -11.6427 310887.2099 6.7975 7.3442 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 -426.014 -122.347 42.4884 -122.347 -38.8506 -18.7484 42.4884 -18.7484 -295.097 GPRESSURE: 49790000 -288.463 -131.354 -15.6779 -202.259 -225.586 -109.569 66.9419 99.4215 -310.468 PRESSAVG: 49790000 -7.37475 28.8917 -35.0812 28.8917 9.17086 -76.6132 -35.0812 -76.6132 22.0235 GPRESSAVG: 49790000 -8.2957 29.2773 -34.734 29.1202 8.16994 -76.8325 -35.6227 -77.7463 22.2473 TIMING: 49790000 CPU: 61976.9, 0.00846641/step Wall: 61976.9, 0.00846641/step, 0.493874 hours remaining, 3894.156250 MB of memory 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 1908.2196 10462.4979 6855.9417 87.7935 -67844.8226 -698.7845 0.0000 0.0000 21778.2215 -27450.9329 307.8066 -49229.1544 -27281.8514 309.5611 -253.3206 -274.8389 309895.8542 7.9399 7.3739 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49790000 LDB: ============= START OF LOAD BALANCING ============== 61981.4 LDB: ============== END OF LOAD BALANCING =============== 61981.4 LDB: =============== DONE WITH MIGRATION ================ 61981.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61981.7 LDB: Largest compute 1106 load 0.041816 is 13.9% of average load 0.299776 LDB: Average compute 0.010240 is 3.4% of average load 0.299776 LDB: TIME 61981.7 LOAD: AVG 0.299776 MAX 0.328821 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 61981.7 LOAD: AVG 0.299776 MAX 0.328821 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 61981.7 LOAD: AVG 0.299776 MAX 0.31563 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 61981.7 LDB: =============== DONE WITH MIGRATION ================ 61981.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49790500 -810.54 101.698 -104.979 101.698 85.5382 24.2493 -104.979 24.2493 -260.829 GPRESSURE: 49790500 -746.077 -74.7713 -16.0231 125.264 111.284 159.591 21.129 -123.716 -292.078 PRESSAVG: 49790500 -77.1901 65.2182 54.0555 65.2182 66.0276 0.345277 54.0555 0.345277 -0.144216 GPRESSAVG: 49790500 -75.2093 63.8683 56.6022 64.3098 64.8249 1.31845 54.3105 0.823225 0.653809 TIMING: 49790500 CPU: 61981.1, 0.0085212/step Wall: 61981.1, 0.0085212/step, 0.495887 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49790500 1864.1582 10369.5064 6842.2615 75.2450 -67752.8064 -623.5918 0.0000 0.0000 21819.4397 -27405.7874 308.3892 -49225.2271 -27228.7819 309.7892 -328.6102 -308.9571 311250.7592 -3.7689 -3.2435 PRESSURE: 49791000 477.685 -57.7947 -188.173 -57.7947 -291.79 301.339 -188.173 301.339 516.303 GPRESSURE: 49791000 520.725 -130.12 -190.718 -129.305 -153.34 203.568 -184.903 148.64 393.584 PRESSAVG: 49791000 -44.7675 41.1775 16.5988 41.1775 102.036 -45.1002 16.5988 -45.1002 -9.80818 GPRESSAVG: 49791000 -49.7326 38.2641 15.6177 42.5095 101.573 -41.926 15.9881 -43.4154 -8.12296 TIMING: 49791000 CPU: 61985.4, 0.00847488/step Wall: 61985.4, 0.00847488/step, 0.492014 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49791000 1797.4774 10314.9132 6850.3331 83.1871 -67952.5143 -422.4700 0.0000 0.0000 21874.5856 -27454.4880 309.1686 -49329.0736 -27276.4837 309.3879 234.0663 253.6565 311015.9115 15.8201 14.5726 PRESSURE: 49791500 140.41 200.966 -134.074 200.966 139.796 343.463 -134.074 343.463 -523.506 GPRESSURE: 49791500 263.491 179.702 -243.276 120.153 125.43 342.911 -190.152 105.894 -572.319 PRESSAVG: 49791500 58.8396 53.685 36.8791 53.685 -53.9683 13.9641 36.8791 13.9641 11.2724 GPRESSAVG: 49791500 57.8301 54.4169 34.5987 53.6004 -54.4853 14.0204 39.0163 13.0464 11.1296 TIMING: 49791500 CPU: 61989.6, 0.00846756/step Wall: 61989.6, 0.00846756/step, 0.490413 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49791500 1920.4602 10201.9468 6755.8805 85.2812 -67774.9457 -586.9590 0.0000 0.0000 21959.9927 -27438.3434 310.3757 -49398.3361 -27275.4329 309.2805 -81.1001 -61.1326 310738.0684 5.3813 4.8248 LDB: ============= START OF LOAD BALANCING ============== 61994.9 LDB: ============== END OF LOAD BALANCING =============== 61994.9 LDB: =============== DONE WITH MIGRATION ================ 61994.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61995.3 LDB: Largest compute 1106 load 0.043070 is 14.3% of average load 0.300581 LDB: Average compute 0.010234 is 3.4% of average load 0.300581 LDB: TIME 61995.3 LOAD: AVG 0.300581 MAX 0.322598 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 61995.3 LOAD: AVG 0.300581 MAX 0.322598 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 61995.3 LOAD: AVG 0.300581 MAX 0.316795 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 61995.3 LDB: =============== DONE WITH MIGRATION ================ 61995.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49792000 -513.102 418.181 168.713 418.181 -186.351 -48.8786 168.713 -48.8786 37.9626 GPRESSURE: 49792000 -512.559 188.799 144.035 303.765 -181.606 -26.2893 112.206 -76.6226 123.72 PRESSAVG: 49792000 -20.9613 22.7743 10.9731 22.7743 -27.2368 59.3956 10.9731 59.3956 1.41759 GPRESSAVG: 49792000 -19.49 21.0136 10.2743 23.7099 -27.1441 57.8527 12.2776 61.4425 1.07174 TIMING: 49792000 CPU: 61993.8, 0.00844767/step Wall: 61993.8, 0.00844767/step, 0.488088 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49792000 1884.4334 10263.6269 6822.7550 85.9114 -67907.1985 -658.0776 0.0000 0.0000 21908.7868 -27599.7627 309.6520 -49508.5494 -27418.0025 309.1582 -220.4968 -190.1485 310568.5715 -15.5935 -15.1875 PRESSURE: 49792500 -348.732 204.102 395.537 204.102 -46.007 205.294 395.537 205.294 -261.603 GPRESSURE: 49792500 -216.698 26.2226 403.768 248.427 -128.428 308.452 329.087 219.933 -269.76 PRESSAVG: 49792500 -11.8979 35.8137 23.7986 35.8137 26.7406 -2.56163 23.7986 -2.56163 -11.1352 GPRESSAVG: 49792500 -10.0823 37.1153 24.516 34.8934 26.9655 -1.87295 25.2682 -1.82473 -12.7911 TIMING: 49792500 CPU: 61998, 0.00842221/step Wall: 61998, 0.00842221/step, 0.485447 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49792500 1858.6937 10312.1163 6801.2228 82.9416 -67728.1196 -730.4392 0.0000 0.0000 21916.1129 -27487.4714 309.7555 -49403.5843 -27317.6559 309.3550 -218.7806 -204.9622 310600.7773 1.2358 1.3640 PRESSURE: 49793000 -186.224 2.11237 32.1212 2.11237 -23.8324 -217.077 32.1212 -217.077 -127.764 GPRESSURE: 49793000 -236.713 -92.9968 244.874 33.96 -17.8265 -281.415 -26.3038 -172.378 71.0873 PRESSAVG: 49793000 5.92596 -21.8827 -0.815232 -21.8827 13.1762 24.0342 -0.815232 24.0342 -0.141945 GPRESSAVG: 49793000 4.59935 -22.2442 0.0566154 -21.9932 14.3387 23.4968 0.581533 21.822 0.344415 TIMING: 49793000 CPU: 62002.2, 0.00840607/step Wall: 62002.2, 0.00840607/step, 0.483349 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49793000 1871.8353 10188.5081 6864.1744 80.5855 -67591.4795 -735.7546 0.0000 0.0000 21924.8147 -27397.3162 309.8785 -49322.1308 -27223.4036 308.9707 -112.6066 -61.1507 310332.0113 6.3201 6.4275 PRESSURE: 49793500 125.326 -343.096 209.989 -343.096 38.1318 275.956 209.989 275.956 85.6462 GPRESSURE: 49793500 148.15 -537.408 100.675 -374.112 67.0422 250.419 8.20367 272.16 116.98 PRESSAVG: 49793500 68.0263 -35.6695 49.4679 -35.6695 -27.5608 -38.406 49.4679 -38.406 -8.73216 GPRESSAVG: 49793500 68.0781 -37.2276 50.3397 -35.8152 -28.7245 -38.5954 45.1939 -38.4231 -5.56371 TIMING: 49793500 CPU: 62006.4, 0.00839058/step Wall: 62006.4, 0.00839058/step, 0.481293 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49793500 1877.4152 10382.7749 6875.1588 75.0977 -67693.6964 -625.5983 0.0000 0.0000 21860.4767 -27248.3714 308.9692 -49108.8481 -27096.0248 310.1155 83.0346 110.7239 310822.2714 10.5778 11.2633 LDB: ============= START OF LOAD BALANCING ============== 62008.4 LDB: ============== END OF LOAD BALANCING =============== 62008.4 LDB: =============== DONE WITH MIGRATION ================ 62008.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62008.8 LDB: Largest compute 1414 load 0.041801 is 13.9% of average load 0.300136 LDB: Average compute 0.010241 is 3.4% of average load 0.300136 LDB: TIME 62008.8 LOAD: AVG 0.300136 MAX 0.321406 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62008.8 LOAD: AVG 0.300136 MAX 0.321406 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62008.8 LOAD: AVG 0.300136 MAX 0.316427 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62008.8 LDB: =============== DONE WITH MIGRATION ================ 62008.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49794000 -731.645 -326.592 221.939 -326.592 -444.737 532.249 221.939 532.249 -75.5096 GPRESSURE: 49794000 -670.795 -399.784 101.669 -456.357 -351.742 453.166 -44.6613 444.301 -168.942 PRESSAVG: 49794000 -37.918 -0.964136 23.4595 -0.964136 58.8658 15.0741 23.4595 15.0741 36.1893 GPRESSAVG: 49794000 -35.3003 -0.791819 24.464 -0.297073 58.3395 15.1385 22.89 14.0714 35.2875 TIMING: 49794000 CPU: 62010.7, 0.0084739/step Wall: 62010.7, 0.0084739/step, 0.484895 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49794000 1852.9152 10248.8891 6886.5336 91.3161 -67649.4521 -675.7535 0.0000 0.0000 21941.6756 -27303.8760 310.1168 -49245.5517 -27134.2022 309.9767 -417.2973 -397.1598 311057.6851 19.0457 19.4422 PRESSURE: 49794500 382.966 -145.066 -141.633 -145.066 66.3801 -139.811 -141.633 -139.811 -524.785 GPRESSURE: 49794500 219.144 78.1085 -274.348 -40.3259 99.17 -88.8624 -183.212 -153.9 -395.013 PRESSAVG: 49794500 19.1271 -20.8109 -23.7271 -20.8109 36.7703 -52.6842 -23.7271 -52.6842 17.712 GPRESSAVG: 49794500 18.4445 -21.5279 -24.8872 -21.3864 39.8345 -51.386 -23.8886 -51.9757 18.4126 TIMING: 49794500 CPU: 62014.9, 0.00842565/step Wall: 62014.9, 0.00842565/step, 0.480964 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49794500 1817.5492 10359.4526 6852.6631 86.9083 -67856.1745 -559.2008 0.0000 0.0000 21690.3545 -27608.4477 306.5647 -49298.8022 -27433.8683 309.5598 -25.1464 -25.5661 309468.3517 24.5365 25.5639 WRITING COORDINATES TO DCD FILE AT STEP 49795000 WRITING COORDINATES TO RESTART FILE AT STEP 49795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49795000 71.2135 -107.589 257.315 -107.589 -53.0041 146.42 257.315 146.42 348.671 GPRESSURE: 49795000 105.664 -106.057 324.955 -261.175 -83.6346 188.954 -5.73408 333.538 343.925 PRESSAVG: 49795000 -15.5237 37.9534 -22.3691 37.9534 35.4002 7.28251 -22.3691 7.28251 4.2258 GPRESSAVG: 49795000 -15.648 40.8157 -23.3162 37.4015 34.6306 7.39533 -21.4181 7.91954 4.79051 TIMING: 49795000 CPU: 62019.1, 0.00843265/step Wall: 62019.1, 0.00843265/step, 0.480192 hours remaining, 3894.156250 MB of memory 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 1893.4904 10400.8875 6852.6901 88.6863 -67851.2323 -427.9589 0.0000 0.0000 21851.7531 -27191.6838 308.8459 -49043.4369 -27025.6983 309.0785 122.2936 121.9848 311404.3467 8.0341 7.9244 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49795000 LDB: ============= START OF LOAD BALANCING ============== 62021.9 LDB: ============== END OF LOAD BALANCING =============== 62021.9 LDB: =============== DONE WITH MIGRATION ================ 62021.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62022.3 LDB: Largest compute 1414 load 0.042048 is 14.0% of average load 0.299605 LDB: Average compute 0.010240 is 3.4% of average load 0.299605 LDB: TIME 62022.3 LOAD: AVG 0.299605 MAX 0.32537 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62022.3 LOAD: AVG 0.299605 MAX 0.32537 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62022.3 LOAD: AVG 0.299605 MAX 0.316047 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62022.3 LDB: =============== DONE WITH MIGRATION ================ 62022.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49795500 23.3835 235.012 -275.441 235.012 1201.06 -201.21 -275.441 -201.21 496.429 GPRESSURE: 49795500 144.727 142.537 -330.281 223.609 1240.45 -191.71 -151.806 -162.192 480.019 PRESSAVG: 49795500 -42.7461 30.7183 -38.6528 30.7183 65.2177 -10.6654 -38.6528 -10.6654 -24.0773 GPRESSAVG: 49795500 -41.8455 30.5965 -36.4818 32.3422 67.7904 -13.1842 -39.8144 -8.85432 -26.5071 TIMING: 49795500 CPU: 62023.3, 0.0084662/step Wall: 62023.3, 0.0084662/step, 0.480927 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49795500 1853.5132 10257.1758 6897.1884 80.9910 -67493.6313 -608.8885 0.0000 0.0000 21829.0513 -27184.6000 308.5250 -49013.6514 -27016.8206 310.1892 573.6247 621.7327 310903.3137 -0.5352 -0.1874 PRESSURE: 49796000 487.756 -341.86 -168.09 -341.86 34.5133 115.967 -168.09 115.967 40.0433 GPRESSURE: 49796000 365.226 -221.225 -42.3196 -537.765 27.0416 222.477 -154.151 137.611 293.824 PRESSAVG: 49796000 -47.6695 -31.4297 -13.9815 -31.4297 -18.634 2.85169 -13.9815 2.85169 -13.5113 GPRESSAVG: 49796000 -50.4611 -34.1684 -14.975 -30.5222 -18.5037 3.87155 -13.8331 1.73461 -12.1684 TIMING: 49796000 CPU: 62027.5, 0.00836715/step Wall: 62027.5, 0.00836715/step, 0.474139 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49796000 1836.9105 10426.7437 6904.9434 84.0328 -67977.7145 -384.7032 0.0000 0.0000 21955.5481 -27154.2391 310.3129 -49109.7872 -26979.0818 309.2728 187.4375 228.6971 311813.9709 -26.6049 -27.0444 PRESSURE: 49796500 -679.388 -289.791 -17.7938 -289.791 107.68 -120.565 -17.7938 -120.565 -104.854 GPRESSURE: 49796500 -650.94 -242.398 -33.7018 -139.759 103.15 -85.8003 -103.221 -257.383 -50.255 PRESSAVG: 49796500 -43.8587 8.28558 16.6864 8.28558 7.95861 -8.9022 16.6864 -8.9022 12.7841 GPRESSAVG: 49796500 -44.0827 7.20002 15.6994 8.85602 7.21965 -7.19882 15.7876 -10.3464 12.7778 TIMING: 49796500 CPU: 62031.7, 0.00837267/step Wall: 62031.7, 0.00837267/step, 0.473288 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49796500 1864.0371 10277.3257 6837.8248 88.8864 -67885.7196 -577.2642 0.0000 0.0000 21733.4358 -27661.4741 307.1736 -49394.9099 -27495.6961 309.6151 -225.5206 -199.3483 311915.7148 -7.7053 -8.0284 LDB: ============= START OF LOAD BALANCING ============== 62035.4 LDB: ============== END OF LOAD BALANCING =============== 62035.4 LDB: =============== DONE WITH MIGRATION ================ 62035.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62035.7 LDB: Largest compute 103 load 0.042089 is 14.1% of average load 0.299039 LDB: Average compute 0.010222 is 3.4% of average load 0.299039 LDB: TIME 62035.7 LOAD: AVG 0.299039 MAX 0.320293 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62035.7 LOAD: AVG 0.299039 MAX 0.320293 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62035.7 LOAD: AVG 0.299039 MAX 0.315327 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62035.7 LDB: =============== DONE WITH MIGRATION ================ 62035.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49797000 -534.997 -208.757 22.5382 -208.757 -658.939 -86.6343 22.5382 -86.6343 -171.376 GPRESSURE: 49797000 -356.097 -71.3288 177.871 -335.25 -695.307 2.72206 80.7561 128.087 -211.637 PRESSAVG: 49797000 -60.7927 -4.66409 5.38709 -4.66409 39.4964 28.1469 5.38709 28.1469 -1.90434 GPRESSAVG: 49797000 -61.1118 -4.07393 4.8768 -4.45193 39.3399 27.5438 8.35415 28.1896 -2.00284 TIMING: 49797000 CPU: 62035.9, 0.00839822/step Wall: 62035.9, 0.00839822/step, 0.473567 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49797000 1931.8167 10259.9930 6904.7879 86.0105 -67727.3237 -646.2921 0.0000 0.0000 21752.9723 -27438.0355 307.4497 -49191.0078 -27269.4958 309.1267 -455.1038 -421.0137 311598.0729 -7.7336 -7.9249 PRESSURE: 49797500 -100.504 190.9 -136.689 190.9 -408.955 186.704 -136.689 186.704 700.649 GPRESSURE: 49797500 -32.2482 82.6423 -230.993 113.84 -258.983 264.403 85.7906 175.82 601.998 PRESSAVG: 49797500 -9.34355 -2.5909 -18.5727 -2.5909 -6.09716 31.8078 -18.5727 31.8078 -0.917584 GPRESSAVG: 49797500 -9.79616 -1.318 -19.6598 -2.88977 -7.53899 32.4048 -18.8057 29.6746 -0.892367 TIMING: 49797500 CPU: 62040.1, 0.00837155/step Wall: 62040.1, 0.00837155/step, 0.470899 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49797500 1884.3923 10429.1752 6856.8054 82.6209 -68002.9329 -420.6309 0.0000 0.0000 21917.4133 -27253.1567 309.7739 -49170.5700 -27088.3931 309.1184 63.7296 103.5890 311688.0269 -5.4528 -6.0758 PRESSURE: 49798000 132.926 -180.421 -38.5687 -180.421 601.606 -367.554 -38.5687 -367.554 624.013 GPRESSURE: 49798000 65.6131 -221.664 73.6945 -77.3061 573.565 -456.109 -57.1245 -313.602 815.87 PRESSAVG: 49798000 -71.0935 95.0149 -13.8714 95.0149 -6.42374 30.9518 -13.8714 30.9518 12.549 GPRESSAVG: 49798000 -71.8397 93.815 -11.4092 96.7421 -5.77677 30.8056 -14.3778 33.8721 11.4538 TIMING: 49798000 CPU: 62044.3, 0.00839321/step Wall: 62044.3, 0.00839321/step, 0.470952 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49798000 1811.8169 10348.2224 6787.9607 93.9015 -67894.0004 -361.3211 0.0000 0.0000 22107.6679 -27105.7521 312.4629 -49213.4199 -26941.4421 310.4150 452.8483 485.0162 311700.7287 -21.6561 -22.0543 LDB: ============= START OF LOAD BALANCING ============== 62048.8 LDB: ============== END OF LOAD BALANCING =============== 62048.8 LDB: =============== DONE WITH MIGRATION ================ 62048.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62049.1 LDB: Largest compute 103 load 0.043728 is 14.6% of average load 0.298535 LDB: Average compute 0.010203 is 3.4% of average load 0.298535 LDB: TIME 62049.1 LOAD: AVG 0.298535 MAX 0.326559 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62049.1 LOAD: AVG 0.298535 MAX 0.326559 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62049.1 LOAD: AVG 0.298535 MAX 0.314783 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62049.1 LDB: =============== DONE WITH MIGRATION ================ 62049.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49798500 -32.4665 39.3846 117.121 39.3846 616.781 15.7586 117.121 15.7586 157.888 GPRESSURE: 49798500 53.6118 41.5269 56.0156 -114.585 728.245 1.87925 -13.8444 126.759 96.3899 PRESSAVG: 49798500 -33.4642 47.489 -19.0829 47.489 50.5862 -61.5556 -19.0829 -61.5556 -4.50545 GPRESSAVG: 49798500 -31.6065 45.3538 -19.5674 46.2675 51.6678 -60.9031 -18.966 -61.0633 -5.87163 TIMING: 49798500 CPU: 62048.5, 0.00837032/step Wall: 62048.5, 0.00837032/step, 0.468505 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49798500 1796.3384 10410.6256 6865.6854 80.0620 -67731.7241 -652.7826 0.0000 0.0000 22053.3006 -27178.4947 311.6945 -49231.7953 -27006.5305 310.4976 247.4008 292.7488 311907.4085 4.2055 4.7299 PRESSURE: 49799000 -640.23 94.7985 121.642 94.7985 -389.323 159.391 121.642 159.391 -451.616 GPRESSURE: 49799000 -592.442 48.4835 145.153 170.873 -395.91 170.462 246.544 223.616 -437.77 PRESSAVG: 49799000 -57.7882 0.0853169 33.4682 0.0853169 -58.6329 -6.57398 33.4682 -6.57398 9.4697 GPRESSAVG: 49799000 -57.6103 0.253394 33.8273 -0.023707 -58.5524 -5.76947 33.0191 -3.53394 7.28272 TIMING: 49799000 CPU: 62052.7, 0.00836043/step Wall: 62052.7, 0.00836043/step, 0.466791 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49799000 1801.3117 10277.3757 6817.8111 74.9717 -67567.2089 -721.7450 0.0000 0.0000 21932.4678 -27385.0159 309.9867 -49317.4837 -27214.6783 310.2383 -493.7230 -475.3740 312429.1229 -35.6504 -36.2933 PRESSURE: 49799500 127.764 -274.604 128.633 -274.604 -327.602 -412.922 128.633 -412.922 -96.4151 GPRESSURE: 49799500 87.6239 -168.534 198.745 -190.226 -231.478 -547.291 92.9148 -31.5141 -106.669 PRESSAVG: 49799500 -38.5473 56.6737 48.1813 56.6737 40.3875 -64.9553 48.1813 -64.9553 6.7651 GPRESSAVG: 49799500 -38.388 56.437 48.4605 56.6838 40.6038 -65.069 48.3366 -63.2286 7.08209 TIMING: 49799500 CPU: 62056.8, 0.00833462/step Wall: 62056.8, 0.00833462/step, 0.464192 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49799500 1828.3894 10379.2974 6772.5303 80.7859 -67908.0235 -493.1001 0.0000 0.0000 21938.4688 -27401.6517 310.0715 -49340.1205 -27235.5831 308.9610 -98.7510 -83.5078 312739.8501 2.8684 3.0993 LDB: ============= START OF LOAD BALANCING ============== 62062.2 LDB: ============== END OF LOAD BALANCING =============== 62062.2 LDB: =============== DONE WITH MIGRATION ================ 62062.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62062.5 LDB: Largest compute 1106 load 0.044828 is 14.9% of average load 0.300060 LDB: Average compute 0.010271 is 3.4% of average load 0.300060 LDB: TIME 62062.5 LOAD: AVG 0.30006 MAX 0.325986 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62062.5 LOAD: AVG 0.30006 MAX 0.325986 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62062.5 LOAD: AVG 0.30006 MAX 0.316279 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62062.5 LDB: =============== DONE WITH MIGRATION ================ 62062.5 Info: useSync: 1 useProxySync: 0 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: 49800000 -367.202 7.79924 348.169 7.79924 -15.1556 230.044 348.169 230.044 218.809 GPRESSURE: 49800000 -63.4717 79.517 189.246 39.0301 -98.745 158.089 363.2 116.452 80.0529 PRESSAVG: 49800000 -52.1766 41.1311 -27.108 41.1311 56.1457 -46.1404 -27.108 -46.1404 15.3011 GPRESSAVG: 49800000 -52.3533 42.2516 -25.681 42.4835 55.9304 -45.6828 -26.6394 -47.4601 14.3449 TIMING: 49800000 CPU: 62061.1, 0.0084695/step Wall: 62061.1, 0.0084695/step, 0.470528 hours remaining, 3894.156250 MB of memory 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 1888.7337 10287.6565 6836.9538 87.1244 -67989.8359 -445.8353 0.0000 0.0000 21738.8753 -27596.3275 307.2505 -49335.2027 -27421.8299 309.4205 -54.5162 -27.3879 310390.7938 6.4234 5.9740 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49800000 PRESSURE: 49800500 -228.898 -34.2786 -166.198 -34.2786 66.633 125.131 -166.198 125.131 -134.33 GPRESSURE: 49800500 -294.796 158.55 -369.774 -118.812 190.048 217.402 -0.48004 85.2525 -126.803 PRESSAVG: 49800500 -7.49211 42.4493 27.9001 42.4493 94.2753 -45.4182 27.9001 -45.4182 -36.8763 GPRESSAVG: 49800500 -8.07097 43.1033 28.1194 43.5197 97.8498 -45.0254 29.4547 -47.5859 -36.0064 TIMING: 49800500 CPU: 62065.3, 0.00840861/step Wall: 62065.3, 0.00840861/step, 0.465977 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49800500 1863.4088 10263.8556 6835.0671 95.3037 -67796.2942 -742.0359 0.0000 0.0000 21816.7302 -27663.9647 308.3509 -49480.6949 -27487.3002 309.0817 -98.8650 -77.1837 309842.2997 16.6356 17.9241 PRESSURE: 49801000 77.1196 -160.588 314.052 -160.588 -42.6546 153.359 314.052 153.359 507.932 GPRESSURE: 49801000 126.872 -54.8636 294.904 -155.649 192.15 132.717 162 76.6586 321.459 PRESSAVG: 49801000 -44.1784 84.4416 77.8641 84.4416 17.7592 -49.6238 77.8641 -49.6238 8.50341 GPRESSAVG: 49801000 -44.3886 82.9165 77.5275 85.5109 15.6298 -50.461 76.1685 -51.2276 9.14814 TIMING: 49801000 CPU: 62069.5, 0.00839479/step Wall: 62069.5, 0.00839479/step, 0.464045 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49801000 1820.6538 10184.6115 6844.6799 72.5237 -67827.6301 -623.7123 0.0000 0.0000 21739.0467 -27789.8267 307.2529 -49528.8735 -27619.9039 306.8052 180.7991 213.4933 309755.1838 -5.9719 -6.5369 PRESSURE: 49801500 473.311 495.161 -7.22869 495.161 130.213 -258.659 -7.22869 -258.659 474.554 GPRESSURE: 49801500 607.303 425.508 125.728 431.627 205.903 -199.235 -126.181 -319.876 365.498 PRESSAVG: 49801500 -73.8221 55.7183 14.3685 55.7183 45.8035 -6.10874 14.3685 -6.10874 3.27946 GPRESSAVG: 49801500 -72.5608 56.5356 15.5851 53.764 46.5312 -4.35635 14.7124 -7.57712 3.68141 TIMING: 49801500 CPU: 62073.7, 0.00844333/step Wall: 62073.7, 0.00844333/step, 0.465556 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49801500 1851.1890 10209.6607 6808.3346 87.1412 -67848.5037 -508.5372 0.0000 0.0000 21667.6337 -27733.0817 306.2436 -49400.7154 -27559.6534 308.0019 359.3593 392.9014 310242.0937 -8.2464 -7.4494 LDB: ============= START OF LOAD BALANCING ============== 62075.7 LDB: ============== END OF LOAD BALANCING =============== 62075.7 LDB: =============== DONE WITH MIGRATION ================ 62075.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62076 LDB: Largest compute 1106 load 0.043638 is 14.6% of average load 0.299277 LDB: Average compute 0.010250 is 3.4% of average load 0.299277 LDB: TIME 62076 LOAD: AVG 0.299277 MAX 0.323117 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62076 LOAD: AVG 0.299277 MAX 0.323117 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62076 LOAD: AVG 0.299277 MAX 0.315701 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62076 LDB: =============== DONE WITH MIGRATION ================ 62076 Info: useSync: 1 useProxySync: 0 PRESSURE: 49802000 326.043 -12.7879 -34.1566 -12.7879 221.753 -7.41878 -34.1566 -7.41878 -452.138 GPRESSURE: 49802000 301.214 -83.3515 -133.257 -325.631 202.709 80.0823 50.2761 291.752 -345.34 PRESSAVG: 49802000 7.63072 49.3668 28.867 49.3668 35.6033 27.0951 28.867 27.0951 41.7329 GPRESSAVG: 49802000 6.7158 49.5394 27.8845 50.7482 35.7685 26.478 29.2122 27.5983 41.9496 TIMING: 49802000 CPU: 62077.9, 0.008465/step Wall: 62077.9, 0.008465/step, 0.465575 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49802000 1926.9287 10262.6295 6900.5559 86.3799 -67929.1487 -496.5532 0.0000 0.0000 21726.7319 -27522.4760 307.0788 -49249.2079 -27361.7626 308.6427 31.8860 52.8610 310728.4879 28.3223 28.1446 PRESSURE: 49802500 303.467 73.4579 -194.542 73.4579 98.6309 -348.417 -194.542 -348.417 539.276 GPRESSURE: 49802500 311.704 -186.724 -172.056 254.71 75.0548 -297.359 -160.892 -266.288 649.582 PRESSAVG: 49802500 -36.9806 74.6121 29.072 74.6121 105.117 -14.5458 29.072 -14.5458 -2.81406 GPRESSAVG: 49802500 -38.1662 76.1635 28.2254 73.279 105.6 -14.021 29.1751 -16.233 -2.57324 TIMING: 49802500 CPU: 62082.1, 0.00839861/step Wall: 62082.1, 0.00839861/step, 0.460757 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49802500 1847.5688 10235.4984 6923.7972 83.2095 -67824.4080 -572.7582 0.0000 0.0000 22066.3958 -27240.6965 311.8796 -49307.0923 -27054.4049 309.7475 313.7913 345.4469 310060.0289 21.7741 21.6202 PRESSURE: 49803000 519.755 68.7344 96.123 68.7344 392.088 -44.7552 96.123 -44.7552 737.157 GPRESSURE: 49803000 596.973 -53.2029 140.067 40.4066 480.916 73.8911 96.8671 -182.867 704.296 PRESSAVG: 49803000 -87.3183 42.6725 2.1319 42.6725 42.6894 57.0359 2.1319 57.0359 3.64777 GPRESSAVG: 49803000 -86.5115 39.4717 3.05567 44.0273 43.3338 57.4375 2.52894 56.7019 3.00234 TIMING: 49803000 CPU: 62086.3, 0.0083897/step Wall: 62086.3, 0.0083897/step, 0.459103 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49803000 1829.3371 10404.6054 6915.0882 81.5362 -67847.3063 -504.4360 0.0000 0.0000 22054.9907 -27066.1847 311.7184 -49121.1754 -26882.3146 310.0033 549.6666 594.0620 309606.1978 -13.6604 -13.3918 LDB: ============= START OF LOAD BALANCING ============== 62089.1 LDB: ============== END OF LOAD BALANCING =============== 62089.1 LDB: =============== DONE WITH MIGRATION ================ 62089.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62089.5 LDB: Largest compute 1106 load 0.041628 is 13.9% of average load 0.299503 LDB: Average compute 0.010261 is 3.4% of average load 0.299503 LDB: TIME 62089.5 LOAD: AVG 0.299503 MAX 0.324575 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62089.5 LOAD: AVG 0.299503 MAX 0.324575 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62089.5 LOAD: AVG 0.299503 MAX 0.315626 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62089.5 LDB: =============== DONE WITH MIGRATION ================ 62089.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49803500 -357.445 302.17 65.8567 302.17 440.477 -130.471 65.8567 -130.471 -315.995 GPRESSURE: 49803500 -221.064 17.5361 151.283 142.03 438.63 51.7023 156.665 -238.018 -393.646 PRESSAVG: 49803500 -110.2 46.7596 17.1143 46.7596 63.5757 35.054 17.1143 35.054 -5.47122 GPRESSAVG: 49803500 -109.591 45.9058 16.0993 46.177 60.275 33.6193 16.8981 34.6291 -5.82101 TIMING: 49803500 CPU: 62090.5, 0.0084093/step Wall: 62090.5, 0.0084093/step, 0.459007 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49803500 1815.4673 10381.6410 6914.2515 83.2636 -67676.2870 -620.8651 0.0000 0.0000 21906.2960 -27196.2327 309.6168 -49102.5287 -27012.4503 310.4761 -77.6544 -58.6934 312516.7146 -17.3652 -18.3790 PRESSURE: 49804000 -369.79 457.784 -420.73 457.784 -196.883 190.124 -420.73 190.124 -219.704 GPRESSURE: 49804000 -273.945 439.082 -441.509 228.21 -274.154 101.61 -203.108 103.688 -157.881 PRESSAVG: 49804000 -64.3773 30.9241 69.4958 30.9241 50.436 -14.7341 69.4958 -14.7341 -24.573 GPRESSAVG: 49804000 -65.9371 31.8144 70.9354 31.7397 53.4147 -15.4342 67.7041 -12.172 -25.6915 TIMING: 49804000 CPU: 62094.7, 0.00839075/step Wall: 62094.7, 0.00839075/step, 0.45683 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49804000 1919.5234 10298.3130 6863.1263 87.9289 -67512.8600 -787.7486 0.0000 0.0000 22119.0557 -27012.6613 312.6238 -49131.7170 -26837.9296 311.8325 -262.1258 -235.3263 310663.4561 -12.8381 -12.7379 PRESSURE: 49804500 101.707 -27.4623 41.7519 -27.4623 37.4279 -127.291 41.7519 -127.291 450.316 GPRESSURE: 49804500 104.93 -140.916 31.8139 -27.3977 -90.9174 -55.5126 -35.9557 -97.0191 577.273 PRESSAVG: 49804500 5.30586 69.6543 29.9437 69.6543 12.6256 -3.0889 29.9437 -3.0889 -10.149 GPRESSAVG: 49804500 4.57034 68.6794 27.1371 71.2096 12.5229 -4.82884 27.3929 -2.0866 -8.69666 TIMING: 49804500 CPU: 62098.9, 0.00842851/step Wall: 62098.9, 0.0084285/step, 0.457715 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49804500 1886.7307 10394.6270 6775.0498 79.8879 -67647.9780 -624.1934 0.0000 0.0000 21958.9067 -27176.9692 310.3603 -49135.8759 -27009.7592 311.2278 196.4837 197.0951 311041.2672 2.5941 2.7989 LDB: ============= START OF LOAD BALANCING ============== 62102.6 LDB: ============== END OF LOAD BALANCING =============== 62102.6 LDB: =============== DONE WITH MIGRATION ================ 62102.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62102.9 LDB: Largest compute 98 load 0.043232 is 14.4% of average load 0.299266 LDB: Average compute 0.010245 is 3.4% of average load 0.299266 LDB: TIME 62102.9 LOAD: AVG 0.299266 MAX 0.331781 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62102.9 LOAD: AVG 0.299266 MAX 0.331781 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62102.9 LOAD: AVG 0.299266 MAX 0.31571 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62102.9 LDB: =============== DONE WITH MIGRATION ================ 62102.9 Info: useSync: 1 useProxySync: 0 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 -46.1946 120.053 255.816 120.053 352.315 156.656 255.816 156.656 -147.982 GPRESSURE: 49805000 -115.87 90.5843 193.643 -56.0092 452.184 62.211 456.97 215.353 -83.7385 PRESSAVG: 49805000 -4.70875 55.8936 25.6337 55.8936 15.7808 43.5186 25.6337 43.5186 11.3693 GPRESSAVG: 49805000 -7.28768 55.594 25.7918 55.9809 15.985 44.601 27.719 41.9017 9.98389 TIMING: 49805000 CPU: 62103.2, 0.00851015/step Wall: 62103.2, 0.00851015/step, 0.460966 hours remaining, 3894.156250 MB of memory 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 1913.9654 10276.1468 6759.9300 91.3076 -67535.2252 -725.8235 0.0000 0.0000 21801.1855 -27418.5134 308.1312 -49219.6989 -27240.9568 310.5636 52.7129 84.1919 310152.9041 7.4805 6.2271 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49805000 PRESSURE: 49805500 204.309 38.5248 -78.2645 38.5248 248.851 63.9603 -78.2645 63.9603 249.051 GPRESSURE: 49805500 69.9953 49.0084 47.0826 66.5637 223.923 52.7764 25.3457 82.3491 409.171 PRESSAVG: 49805500 -28.7328 72.2973 59.987 72.2973 29.0273 -3.86723 59.987 -3.86723 -13.3566 GPRESSAVG: 49805500 -27.5157 76.292 60.8946 72.7533 26.1938 -4.7333 59.5145 -5.38481 -12.4282 TIMING: 49805500 CPU: 62107.4, 0.00844678/step Wall: 62107.4, 0.00844678/step, 0.456361 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49805500 1870.2018 10350.5144 6745.9243 75.1099 -67772.1642 -544.6158 0.0000 0.0000 21726.2532 -27548.7764 307.0721 -49275.0296 -27378.3779 309.2366 234.0704 234.3632 310702.0237 -4.3540 -4.5833 PRESSURE: 49806000 -449.411 -78.5776 70.0221 -78.5776 434.495 249.75 70.0221 249.75 68.5213 GPRESSURE: 49806000 -274.626 -375.177 88.0691 2.2011 210.859 186.122 155.999 226.153 189.154 PRESSAVG: 49806000 13.5446 96.7574 13.3485 96.7574 -26.1923 19.153 13.3485 19.153 -29.8678 GPRESSAVG: 49806000 11.9938 95.8531 12.5943 96.0992 -24.902 19.5306 14.739 18.5226 -29.6527 TIMING: 49806000 CPU: 62111.6, 0.00845506/step Wall: 62111.6, 0.00845506/step, 0.455634 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49806000 1875.3473 10386.3143 6831.6990 87.1631 -67706.3374 -618.6434 0.0000 0.0000 21941.4522 -27203.0050 310.1136 -49144.4572 -27038.0825 309.7241 17.8684 41.7956 310032.5279 -14.1718 -14.1870 LDB: ============= START OF LOAD BALANCING ============== 62116.1 LDB: ============== END OF LOAD BALANCING =============== 62116.1 LDB: =============== DONE WITH MIGRATION ================ 62116.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62116.5 LDB: Largest compute 89 load 0.043572 is 14.6% of average load 0.298767 LDB: Average compute 0.010227 is 3.4% of average load 0.298767 LDB: TIME 62116.5 LOAD: AVG 0.298767 MAX 0.320369 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62116.5 LOAD: AVG 0.298767 MAX 0.320369 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62116.5 LOAD: AVG 0.298767 MAX 0.314689 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62116.5 LDB: =============== DONE WITH MIGRATION ================ 62116.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49806500 -936.31 295.637 -170.997 295.637 -918.582 173.949 -170.997 173.949 -341.886 GPRESSURE: 49806500 -1016.58 62.9937 -150.811 408.937 -944.524 280.388 -216.573 -2.72453 -288.558 PRESSAVG: 49806500 -19.5721 71.499 35.9618 71.499 -13.8502 39.0872 35.9618 39.0872 14.7902 GPRESSAVG: 49806500 -19.8901 70.5831 35.6431 70.6366 -11.6991 38.7264 34.0676 40.406 13.4557 TIMING: 49806500 CPU: 62115.9, 0.00843897/step Wall: 62115.9, 0.00843896/step, 0.453594 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49806500 1896.6031 10357.1370 6848.9499 90.4591 -67683.9692 -767.5665 0.0000 0.0000 21922.5501 -27335.8366 309.8465 -49258.3867 -27170.9384 311.2513 -732.2593 -749.8884 310611.4820 -6.2107 -6.0445 PRESSURE: 49807000 109.828 311.276 -451.23 311.276 -343.283 166.475 -451.23 166.475 414.929 GPRESSURE: 49807000 235.504 409.853 -257.74 439.045 -362.409 235.606 -339.186 309.349 328.381 PRESSAVG: 49807000 44.8064 31.7269 71.6084 31.7269 8.03753 0.0766189 71.6084 0.076619 -1.42159 GPRESSAVG: 49807000 46.9789 32.2398 72.4113 31.0522 9.81707 0.713769 73.9063 -0.393601 -0.542824 TIMING: 49807000 CPU: 62120.1, 0.0084544/step Wall: 62120.1, 0.0084544/step, 0.45325 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49807000 1883.9499 10359.4028 6821.2216 74.6794 -67810.9781 -653.0129 0.0000 0.0000 21872.9961 -27451.7412 309.1461 -49324.7373 -27285.2899 309.9447 60.4913 67.1586 308330.7378 17.1408 18.7511 PRESSURE: 49807500 -252.657 -158.257 -98.3665 -158.257 -129.578 160.712 -98.3665 160.712 -400.253 GPRESSURE: 49807500 -213.436 -146.986 -264.386 -290.809 -100.258 190.461 -96.0463 190.762 -396.879 PRESSAVG: 49807500 -26.3231 38.4218 34.7498 38.4218 83.9921 60.6911 34.7498 60.6911 -22.2751 GPRESSAVG: 49807500 -27.6243 38.5339 36.1885 37.4501 85.91 59.6798 35.1097 61.5353 -21.1867 TIMING: 49807500 CPU: 62124.3, 0.00844853/step Wall: 62124.3, 0.00844853/step, 0.451762 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49807500 1844.5991 10339.0730 6833.7868 82.4917 -68056.4666 -516.2471 0.0000 0.0000 21871.8392 -27600.9239 309.1297 -49472.7631 -27430.3629 309.2116 -260.8295 -236.8578 310914.9091 11.7980 12.3663 LDB: ============= START OF LOAD BALANCING ============== 62129.6 LDB: ============== END OF LOAD BALANCING =============== 62129.6 LDB: =============== DONE WITH MIGRATION ================ 62129.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62130 LDB: Largest compute 1106 load 0.041786 is 14.0% of average load 0.298505 LDB: Average compute 0.010246 is 3.4% of average load 0.298505 LDB: TIME 62130 LOAD: AVG 0.298505 MAX 0.32212 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62130 LOAD: AVG 0.298505 MAX 0.32212 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62130 LOAD: AVG 0.298505 MAX 0.313539 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62130 LDB: =============== DONE WITH MIGRATION ================ 62130 Info: useSync: 1 useProxySync: 0 PRESSURE: 49808000 80.8328 -104.871 -143.31 -104.871 28.7191 -298.488 -143.31 -298.488 455.056 GPRESSURE: 49808000 200.6 -5.19334 -69.4675 -246.478 -101.117 -361.371 6.5615 -36.7153 527.599 PRESSAVG: 49808000 -18.607 -34.0258 98.1916 -34.0258 26.6707 33.1075 98.1916 33.1075 1.78576 GPRESSAVG: 49808000 -19.5737 -33.5233 96.171 -35.5907 27.5814 31.3825 97.8224 33.0694 3.50792 TIMING: 49808000 CPU: 62128.5, 0.0084077/step Wall: 62128.5, 0.0084077/step, 0.448411 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49808000 1861.2401 10343.8117 6786.4125 77.4182 -67928.8947 -607.8011 0.0000 0.0000 21810.7667 -27657.0467 308.2666 -49467.8134 -27474.6073 309.6202 188.2025 209.0276 310547.6322 3.2832 3.8385 PRESSURE: 49808500 -10.3758 28.7484 -299.053 28.7484 436.562 -357.821 -299.053 -357.821 -67.0991 GPRESSURE: 49808500 189.156 117.702 -289.143 226.978 316.054 -247.612 -71.7408 -211.322 -61.5384 PRESSAVG: 49808500 -10.9392 26.4898 -26.8808 26.4898 -2.39501 5.19703 -26.8808 5.19703 8.42493 GPRESSAVG: 49808500 -11.3978 26.0982 -29.2779 27.542 -2.20169 5.15243 -26.5836 5.07821 7.80248 TIMING: 49808500 CPU: 62132.7, 0.0083862/step Wall: 62132.7, 0.0083862/step, 0.446099 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49808500 1894.6559 10316.0427 6815.2058 88.9355 -67938.1050 -604.8998 0.0000 0.0000 21877.9980 -27550.1669 309.2168 -49428.1649 -27375.0725 308.3819 119.6957 147.8905 309920.7811 -1.6364 -1.9323 PRESSURE: 49809000 -86.7439 343.395 437.221 343.395 132.332 610.326 437.221 610.326 -460.966 GPRESSURE: 49809000 14.6355 403.195 383.452 378.508 91.5867 548.265 538.219 673.955 -538.795 PRESSAVG: 49809000 33.7744 27.2052 -28.8545 27.2052 21.2916 -33.6752 -28.8545 -33.6752 8.70818 GPRESSAVG: 49809000 34.1281 28.8306 -29.2081 25.8301 21.4804 -36.0276 -29.6127 -35.0339 8.05842 TIMING: 49809000 CPU: 62136.9, 0.00841363/step Wall: 62136.9, 0.00841363/step, 0.44639 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49809000 1875.2870 10336.2274 6754.0289 81.9247 -67832.7028 -647.9329 0.0000 0.0000 22000.1500 -27433.0177 310.9433 -49433.1677 -27266.0598 310.6476 -138.4595 -144.1909 311008.3057 21.2581 21.2223 PRESSURE: 49809500 -412.518 124.43 -84.3926 124.43 -1.27592 -165.907 -84.3926 -165.907 -184.874 GPRESSURE: 49809500 -450.825 202.556 -112.887 132.981 56.3735 -81.4812 182.818 -111.509 -182.736 PRESSAVG: 49809500 64.0943 49.4298 28.2248 49.4298 -17.1006 -43.6426 28.2248 -43.6426 -24.4701 GPRESSAVG: 49809500 62.2406 48.1981 25.8334 50.9568 -18.1531 -42.3797 29.5208 -42.6538 -23.3353 TIMING: 49809500 CPU: 62141.1, 0.00845732/step Wall: 62141.1, 0.00845732/step, 0.447533 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49809500 1859.6697 10438.7259 6790.9138 75.7332 -68078.6984 -478.2494 0.0000 0.0000 21815.9232 -27575.9820 308.3394 -49391.9052 -27403.2997 309.3766 -199.5558 -192.3957 311781.6577 7.5079 6.9174 LDB: ============= START OF LOAD BALANCING ============== 62143.1 LDB: ============== END OF LOAD BALANCING =============== 62143.1 LDB: =============== DONE WITH MIGRATION ================ 62143.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62143.4 LDB: Largest compute 1106 load 0.042160 is 14.1% of average load 0.298173 LDB: Average compute 0.010209 is 3.4% of average load 0.298173 LDB: TIME 62143.5 LOAD: AVG 0.298173 MAX 0.329097 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62143.5 LOAD: AVG 0.298173 MAX 0.329097 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62143.5 LOAD: AVG 0.298173 MAX 0.314446 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62143.5 LDB: =============== DONE WITH MIGRATION ================ 62143.5 Info: useSync: 1 useProxySync: 0 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 14.9039 32.9542 248.177 32.9542 -348.648 93.6807 248.177 93.6807 -94.9766 GPRESSURE: 49810000 99.2072 5.47286 232.91 103.468 -322.326 -27.5438 48.6811 143.604 -184.591 PRESSAVG: 49810000 -34.2378 27.1612 -8.01438 27.1612 -4.26821 -15.2391 -8.01438 -15.2391 -7.97755 GPRESSAVG: 49810000 -32.788 27.9375 -6.57697 22.4108 -2.88618 -15.9305 -6.45148 -16.2598 -7.7958 TIMING: 49810000 CPU: 62145.4, 0.00851042/step Wall: 62145.4, 0.00851042/step, 0.449161 hours remaining, 3894.156250 MB of memory 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 1891.7403 10357.5738 6808.4001 80.3996 -67716.3366 -545.6752 0.0000 0.0000 21942.7892 -27181.1088 310.1325 -49123.8980 -27013.9184 310.9716 -142.9070 -135.9033 311855.8494 -15.4945 -14.4900 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49810000 PRESSURE: 49810500 22.5781 246.267 63.134 246.267 17.8033 -36.9067 63.134 -36.9067 -68.1821 GPRESSURE: 49810500 120.209 182.048 207.049 278.946 -117.423 42.5628 118.553 120.673 -54.1402 PRESSAVG: 49810500 -18.8124 25.5411 75.8759 25.5411 26.8936 -29.3643 75.8759 -29.3643 -45.3368 GPRESSAVG: 49810500 -18.7107 27.1269 78.1499 25.9583 26.7689 -27.4732 75.7016 -30.1412 -46.6229 TIMING: 49810500 CPU: 62149.6, 0.00843586/step Wall: 62149.6, 0.00843585/step, 0.444054 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49810500 1848.7070 10365.1016 6890.2051 83.1965 -67689.2652 -743.0639 0.0000 0.0000 21995.5367 -27249.5822 310.8781 -49245.1189 -27078.9216 311.1572 -9.2669 -17.1181 309719.7520 -12.4185 -12.8549 PRESSURE: 49811000 296.067 -75.8747 -97.0361 -75.8747 514.045 -352.885 -97.0361 -352.885 494.461 GPRESSURE: 49811000 312.199 -71.6582 -305.617 206.938 584.827 -393.495 -9.7623 -22.3127 456.875 PRESSAVG: 49811000 -38.1179 80.6983 25.5059 80.6983 19.6704 -4.54705 25.5059 -4.54705 -37.2404 GPRESSAVG: 49811000 -37.4121 81.0541 22.4905 79.2874 17.4227 -3.6004 25.4713 -6.17048 -38.8091 TIMING: 49811000 CPU: 62153.9, 0.00849412/step Wall: 62153.9, 0.00849412/step, 0.445941 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49811000 1879.6388 10266.8634 6768.6114 81.9652 -67906.1826 -490.8048 0.0000 0.0000 21970.4489 -27429.4598 310.5235 -49399.9086 -27264.2655 310.0678 434.8574 451.3005 310287.4368 -18.5626 -19.5995 LDB: ============= START OF LOAD BALANCING ============== 62156.7 LDB: ============== END OF LOAD BALANCING =============== 62156.7 LDB: =============== DONE WITH MIGRATION ================ 62156.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62157 LDB: Largest compute 98 load 0.043971 is 14.7% of average load 0.299946 LDB: Average compute 0.010242 is 3.4% of average load 0.299946 LDB: TIME 62157 LOAD: AVG 0.299946 MAX 0.321474 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62157 LOAD: AVG 0.299946 MAX 0.321474 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62157 LOAD: AVG 0.299946 MAX 0.316403 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62157 LDB: =============== DONE WITH MIGRATION ================ 62157 Info: useSync: 1 useProxySync: 0 PRESSURE: 49811500 417.253 -22.1721 467.737 -22.1721 413.802 -203.659 467.737 -203.659 -55.1438 GPRESSURE: 49811500 420.9 -76.973 560.168 89.854 370.75 -175.532 343.184 -231.968 87.4156 PRESSAVG: 49811500 -16.7524 74.0452 9.1916 74.0452 61.8761 -28.992 9.1916 -28.992 3.19582 GPRESSAVG: 49811500 -18.5318 72.0976 9.52754 72.5543 64.0068 -27.4697 8.19202 -29.8118 3.02769 TIMING: 49811500 CPU: 62158.1, 0.00847778/step Wall: 62158.1, 0.00847778/step, 0.443906 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49811500 1888.8479 10272.9835 6878.9331 90.7317 -67585.0494 -701.0052 0.0000 0.0000 21793.4365 -27361.1218 308.0216 -49154.5583 -27189.1044 309.7851 258.6369 293.0218 310354.3452 16.1065 16.1676 PRESSURE: 49812000 -304.936 250.901 34.8136 250.901 336.104 -488.97 34.8136 -488.97 -34.0166 GPRESSURE: 49812000 -179.013 293.887 -27.1744 186.714 225.236 -271.168 51.5989 -325.249 14.4429 PRESSAVG: 49812000 -28.7193 -27.1505 49.4761 -27.1505 6.47814 15.4129 49.4761 15.4129 -7.37067 GPRESSAVG: 49812000 -29.198 -26.2082 51.1156 -26.2865 7.43161 16.802 52.0429 13.5995 -8.4346 TIMING: 49812000 CPU: 62162.3, 0.00844264/step Wall: 62162.3, 0.00844264/step, 0.440893 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49812000 1834.4504 10319.3585 6880.4947 82.0015 -67800.5097 -455.9901 0.0000 0.0000 22030.9178 -27109.2769 311.3781 -49140.1947 -26930.1144 311.4279 -0.9496 20.2222 311538.5530 -9.8706 -10.0670 PRESSURE: 49812500 -95.7786 -1.73019 -116.225 -1.73019 -385.173 -466.842 -116.225 -466.842 -293.31 GPRESSURE: 49812500 -204.123 -22.2845 -67.1467 -36.3781 -293.274 -538.87 55.2443 -600.559 -228.71 PRESSAVG: 49812500 -27.3196 7.61486 -22.0318 7.61486 -30.8771 -30.2643 -22.0318 -30.2643 -0.924555 GPRESSAVG: 49812500 -27.9318 9.51504 -23.9202 7.14347 -32.1263 -29.187 -19.6163 -29.0224 -0.441046 TIMING: 49812500 CPU: 62166.5, 0.00843841/step Wall: 62166.5, 0.0084384/step, 0.4395 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49812500 1861.3692 10402.2314 6806.1530 85.8553 -67603.5701 -682.7126 0.0000 0.0000 21960.1957 -27170.4782 310.3786 -49130.6739 -26998.8679 310.8643 -258.0871 -242.0357 311557.8418 -19.7071 -20.1664 LDB: ============= START OF LOAD BALANCING ============== 62170.2 LDB: ============== END OF LOAD BALANCING =============== 62170.2 LDB: =============== DONE WITH MIGRATION ================ 62170.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62170.5 LDB: Largest compute 490 load 0.045175 is 15.1% of average load 0.299216 LDB: Average compute 0.010237 is 3.4% of average load 0.299216 LDB: TIME 62170.5 LOAD: AVG 0.299216 MAX 0.324339 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62170.5 LOAD: AVG 0.299216 MAX 0.324339 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62170.5 LOAD: AVG 0.299216 MAX 0.31519 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62170.5 LDB: =============== DONE WITH MIGRATION ================ 62170.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49813000 -286.241 26.4588 260.105 26.4588 -389.314 496.284 260.105 496.284 -607.796 GPRESSURE: 49813000 -383.984 72.1755 368.782 114.092 -327.555 343.482 175.187 495.587 -487.791 PRESSAVG: 49813000 -29.8983 -4.17713 -21.0483 -4.17713 16.3524 -19.7 -21.0483 -19.7 14.6096 GPRESSAVG: 49813000 -30.9097 -0.336913 -22.084 -5.07646 16.9294 -21.9129 -21.4446 -20.897 15.2855 TIMING: 49813000 CPU: 62170.8, 0.00845362/step Wall: 62170.8, 0.00845362/step, 0.439119 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49813000 1903.4887 10311.9904 6804.6063 92.4893 -67786.3052 -531.3926 0.0000 0.0000 21959.3810 -27245.7421 310.3670 -49205.1231 -27073.5660 309.3090 -427.7835 -399.7767 311770.2708 0.3546 0.4351 PRESSURE: 49813500 -1.3593 300.209 476.169 300.209 9.228 219.224 476.169 219.224 -456.677 GPRESSURE: 49813500 74.6767 201.562 479.356 89.6628 27.4617 341.793 371.895 217.678 -507.193 PRESSAVG: 49813500 1.78485 20.2451 -4.85091 20.2451 34.0561 -30.0864 -4.85091 -30.0864 1.71552 GPRESSAVG: 49813500 2.63234 19.0948 -1.99216 20.4749 35.8369 -28.2931 -4.78106 -29.8442 2.30932 TIMING: 49813500 CPU: 62175, 0.00843335/step Wall: 62175, 0.00843335/step, 0.436894 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49813500 1881.1768 10365.8275 6819.2043 83.0445 -67578.4054 -696.8954 0.0000 0.0000 21890.5877 -27235.4600 309.3947 -49126.0477 -27072.8451 311.2221 -149.6029 -135.0181 311264.6777 12.5188 13.5929 PRESSURE: 49814000 -162.382 -94.8799 -820.779 -94.8799 -395.584 65.2443 -820.779 65.2443 -302.659 GPRESSURE: 49814000 -124.839 -59.4555 -755.748 -387.761 -368.22 -62.8603 -505.506 130.133 -321.272 PRESSAVG: 49814000 48.6562 35.1474 30.5676 35.1474 -48.5512 5.9759 30.5676 5.9759 -2.13204 GPRESSAVG: 49814000 47.3415 32.8697 29.8291 33.8953 -46.6307 6.87395 33.2727 6.49444 -0.942009 TIMING: 49814000 CPU: 62179.2, 0.00850771/step Wall: 62179.2, 0.00850771/step, 0.439565 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49814000 1895.8087 10309.2648 6837.1591 79.8088 -67653.4239 -672.3506 0.0000 0.0000 21838.5520 -27365.1811 308.6593 -49203.7331 -27184.3457 310.6218 -286.8749 -271.4438 312308.3350 -0.6757 -0.0770 LDB: ============= START OF LOAD BALANCING ============== 62183.7 LDB: ============== END OF LOAD BALANCING =============== 62183.7 LDB: =============== DONE WITH MIGRATION ================ 62183.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62184.1 LDB: Largest compute 490 load 0.045485 is 15.2% of average load 0.298922 LDB: Average compute 0.010202 is 3.4% of average load 0.298922 LDB: TIME 62184.1 LOAD: AVG 0.298922 MAX 0.328787 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62184.1 LOAD: AVG 0.298922 MAX 0.328787 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62184.1 LOAD: AVG 0.298922 MAX 0.314734 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62184.1 LDB: =============== DONE WITH MIGRATION ================ 62184.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49814500 -577.67 -222.934 289.279 -222.934 -72.299 -300.638 289.279 -300.638 278.92 GPRESSURE: 49814500 -340.597 -231.968 324.859 -67.3525 -196.677 -377.428 338.106 -239.753 132.825 PRESSAVG: 49814500 15.028 75.8299 42.8903 75.8299 -57.3057 -6.01818 42.8903 -6.01818 -8.58669 GPRESSAVG: 49814500 15.1211 76.0773 44.8372 76.4892 -57.9624 -6.55007 43.1899 -6.8393 -10.05 TIMING: 49814500 CPU: 62183.5, 0.00845808/step Wall: 62183.5, 0.00845808/step, 0.435826 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49814500 1904.6063 10279.4621 6872.1572 82.6949 -67322.4573 -747.0109 0.0000 0.0000 21663.0496 -27267.4981 306.1788 -48930.5477 -27100.4481 309.6039 -123.6829 -134.8163 311779.8105 -16.9548 -17.6304 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 577.234 113.294 36.3028 113.294 -34.2082 289.363 36.3028 289.363 -155.204 GPRESSURE: 49815000 538.993 -49.938 2.35875 99.4798 50.2002 298.013 45.1794 246.84 -114.712 PRESSAVG: 49815000 -53.7481 105.076 51.5458 105.076 25.8464 -69.2936 51.5458 -69.2936 8.27138 GPRESSAVG: 49815000 -54.2335 106.561 51.3864 106.956 26.7444 -68.8707 51.7842 -67.2612 8.91751 TIMING: 49815000 CPU: 62187.7, 0.00844083/step Wall: 62187.7, 0.00844083/step, 0.433765 hours remaining, 3894.156250 MB of memory 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 1892.3081 10346.6990 6881.3433 75.6826 -67692.8369 -542.4989 0.0000 0.0000 21923.7089 -27115.5939 309.8629 -49039.3028 -26944.0051 310.0797 129.2738 158.1605 310559.2924 -6.5434 -6.1905 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49815000 PRESSURE: 49815500 304.584 121.2 -152.455 121.2 456.436 102.974 -152.455 102.974 512.8 GPRESSURE: 49815500 258.355 250.632 -178.517 -38.5825 510.292 28.8622 95.9069 17.9307 467.192 PRESSAVG: 49815500 27.525 2.18228 -25.3066 2.18228 -5.79643 -47.6604 -25.3066 -47.6604 24.9835 GPRESSAVG: 49815500 25.477 3.88601 -23.0221 1.81031 -4.00846 -50.1091 -23.238 -48.6333 23.6853 TIMING: 49815500 CPU: 62191.9, 0.00840894/step Wall: 62191.9, 0.00840894/step, 0.430958 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49815500 1859.9497 10289.3107 6816.9714 89.2851 -67759.1153 -451.5971 0.0000 0.0000 21926.0994 -27229.0960 309.8966 -49155.1954 -27063.0852 309.9779 424.6066 411.9463 311657.4427 15.5707 15.0513 LDB: ============= START OF LOAD BALANCING ============== 62197.2 LDB: ============== END OF LOAD BALANCING =============== 62197.2 LDB: =============== DONE WITH MIGRATION ================ 62197.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62197.6 LDB: Largest compute 3054 load 0.043486 is 14.5% of average load 0.298920 LDB: Average compute 0.010241 is 3.4% of average load 0.298920 LDB: TIME 62197.6 LOAD: AVG 0.29892 MAX 0.330768 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62197.6 LOAD: AVG 0.29892 MAX 0.330768 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62197.6 LOAD: AVG 0.29892 MAX 0.314896 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62197.6 LDB: =============== DONE WITH MIGRATION ================ 62197.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49816000 121.068 41.9338 3.56179 41.9338 290.657 -2.87261 3.56179 -2.87261 -173.046 GPRESSURE: 49816000 174.66 67.2816 -15.4076 392.248 417.948 -240.562 100.846 4.78995 -230.123 PRESSAVG: 49816000 71.5691 -29.179 -24.0998 -29.179 -63.6823 -37.5236 -24.0998 -37.5236 11.0653 GPRESSAVG: 49816000 70.8846 -30.1561 -23.1606 -27.4109 -63.0676 -35.0983 -24.7052 -38.6999 11.3831 TIMING: 49816000 CPU: 62196.1, 0.00843733/step Wall: 62196.1, 0.00843733/step, 0.431241 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49816000 1892.0868 10428.4365 6822.4839 78.9686 -67903.5345 -625.7839 0.0000 0.0000 21939.1386 -27368.2040 310.0809 -49307.3427 -27197.2231 310.0900 79.5598 120.8283 311272.1336 6.3173 6.4000 PRESSURE: 49816500 343.858 -201.325 331.82 -201.325 243.82 -153.488 331.82 -153.488 594.813 GPRESSURE: 49816500 429.489 -349.856 198.723 -56.6447 230.504 -233.397 334.504 73.3644 566.695 PRESSAVG: 49816500 13.9283 -5.39089 23.8301 -5.39089 -48.3223 11.3813 23.8301 11.3813 -22.6914 GPRESSAVG: 49816500 15.2677 -7.14746 23.4039 -5.57326 -48.0358 12.3498 23.7533 13.8897 -22.2179 TIMING: 49816500 CPU: 62200.3, 0.00839966/step Wall: 62200.3, 0.00839966/step, 0.428149 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49816500 1866.1552 10401.0415 6795.5876 80.8031 -67910.1822 -563.5043 0.0000 0.0000 22127.1856 -27202.9135 312.7387 -49330.0991 -27023.1444 311.3537 394.1636 408.8961 309424.7006 -19.0285 -18.3287 PRESSURE: 49817000 231.457 550.544 255.881 550.544 -292.189 -437.782 255.881 -437.782 67.9239 GPRESSURE: 49817000 396.332 718.595 342.861 316.908 -335.373 -450.306 -52.4676 -520.36 20.1595 PRESSAVG: 49817000 -0.641166 69.1574 -33.6048 69.1574 -0.146012 2.11064 -33.6048 2.11064 -13.421 GPRESSAVG: 49817000 -1.27686 68.4854 -31.7118 67.3183 -0.509712 4.72799 -33.4407 -0.886215 -13.0912 TIMING: 49817000 CPU: 62204.5, 0.00836784/step Wall: 62204.5, 0.00836784/step, 0.425365 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49817000 1871.3653 10311.6651 6825.3352 98.1639 -67891.1133 -642.6931 0.0000 0.0000 22122.2408 -27305.0361 312.6688 -49427.2768 -27131.6820 311.5271 2.3973 27.0395 310325.4828 -4.7361 -4.9593 PRESSURE: 49817500 -34.1271 -275.486 362.6 -275.486 -207.165 55.108 362.6 55.108 -102.755 GPRESSURE: 49817500 6.18363 -213.435 168.401 -316.773 -102.095 105.059 269.996 -53.3263 -191.517 PRESSAVG: 49817500 -33.6427 87.4941 -45.373 87.4941 49.0934 55.0214 -45.373 55.0214 -5.33764 GPRESSAVG: 49817500 -33.0275 85.2204 -46.155 87.5861 50.0328 53.9055 -46.9564 56.5777 -6.58617 TIMING: 49817500 CPU: 62208.7, 0.00836431/step Wall: 62208.7, 0.00836431/step, 0.424024 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49817500 1835.2218 10380.0370 6764.2381 77.1177 -67901.4627 -551.5829 0.0000 0.0000 22076.2526 -27320.1783 312.0189 -49396.4310 -27153.6062 310.0610 -114.6825 -95.8094 312007.2646 3.3710 3.4731 LDB: ============= START OF LOAD BALANCING ============== 62210.6 LDB: ============== END OF LOAD BALANCING =============== 62210.6 LDB: =============== DONE WITH MIGRATION ================ 62210.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62211 LDB: Largest compute 2865 load 0.042371 is 14.2% of average load 0.298486 LDB: Average compute 0.010215 is 3.4% of average load 0.298486 LDB: TIME 62211 LOAD: AVG 0.298486 MAX 0.32092 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62211 LOAD: AVG 0.298486 MAX 0.32092 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62211 LOAD: AVG 0.298486 MAX 0.314904 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62211 LDB: =============== DONE WITH MIGRATION ================ 62211 Info: useSync: 1 useProxySync: 0 PRESSURE: 49818000 -190.919 78.1606 -1.43182 78.1606 240.86 -62.5768 -1.43182 -62.5768 473.527 GPRESSURE: 49818000 -220.344 -87.0108 -8.28098 55.2908 365.684 -14.8309 -190.491 -114.072 400.112 PRESSAVG: 49818000 27.5155 -10.1446 2.21422 -10.1446 -52.3269 51.5482 2.21422 51.5482 4.22196 GPRESSAVG: 49818000 27.7895 -8.88117 0.872859 -10.7768 -53.5494 51.9088 2.78064 50.4269 4.40106 TIMING: 49818000 CPU: 62212.9, 0.00846068/step Wall: 62212.9, 0.00846069/step, 0.427735 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49818000 1828.8700 10340.6676 6855.9525 81.1927 -67648.9442 -733.0903 0.0000 0.0000 21916.5164 -27358.8353 309.7612 -49275.3517 -27185.5130 309.6854 174.4890 181.8175 310936.8449 -6.8632 -7.1196 PRESSURE: 49818500 -178.455 -21.0741 -131.234 -21.0741 140.478 237.727 -131.234 237.727 -447.672 GPRESSURE: 49818500 -264.133 116.833 -177.327 -80.9571 168.696 143.57 -49.1307 231.274 -317.586 PRESSAVG: 49818500 -20.729 48.8376 -38.9912 48.8376 17.0728 53.7457 -38.9912 53.7457 7.98687 GPRESSAVG: 49818500 -20.4497 47.5825 -38.3474 49.5151 16.8173 54.0131 -37.142 55.2502 9.76634 TIMING: 49818500 CPU: 62217.1, 0.00845067/step Wall: 62217.1, 0.00845067/step, 0.426055 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49818500 1847.9764 10401.5638 6809.6563 82.1206 -67792.1693 -721.4233 0.0000 0.0000 21821.9915 -27550.2839 308.4252 -49372.2755 -27380.5508 308.6379 -161.8833 -137.6743 310098.1842 1.4436 2.0447 PRESSURE: 49819000 -193.425 -37.0196 19.529 -37.0196 -226.448 -221.893 19.529 -221.893 7.85344 GPRESSURE: 49819000 -65.8907 -128.532 176.402 -4.73106 -324.259 -249.755 145.687 -179.66 17.567 PRESSAVG: 49819000 -19.7362 -4.57825 -27.3884 -4.57825 36.8408 20.6816 -27.3884 20.6816 -3.99281 GPRESSAVG: 49819000 -17.8903 -3.48664 -27.4782 -5.19843 37.0042 20.8752 -27.7637 19.8777 -3.57379 TIMING: 49819000 CPU: 62221.4, 0.00846053/step Wall: 62221.4, 0.00846054/step, 0.425377 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49819000 1862.5082 10409.7970 6811.1130 80.8392 -67927.4510 -590.6934 0.0000 0.0000 21990.1205 -27363.7666 310.8015 -49353.8871 -27197.1604 309.2991 -137.3398 -124.1942 310395.5340 4.3706 5.1800 LDB: ============= START OF LOAD BALANCING ============== 62224.2 LDB: ============== END OF LOAD BALANCING =============== 62224.2 LDB: =============== DONE WITH MIGRATION ================ 62224.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62224.5 LDB: Largest compute 1106 load 0.045581 is 15.2% of average load 0.299689 LDB: Average compute 0.010255 is 3.4% of average load 0.299689 LDB: TIME 62224.5 LOAD: AVG 0.299689 MAX 0.3215 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62224.5 LOAD: AVG 0.299689 MAX 0.3215 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62224.5 LOAD: AVG 0.299689 MAX 0.315579 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62224.5 LDB: =============== DONE WITH MIGRATION ================ 62224.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49819500 -194.751 183.493 264.681 183.493 -230.129 -401.266 264.681 -401.266 -450.037 GPRESSURE: 49819500 -240.619 125.781 386.854 199.748 -185.565 -116.189 180.072 -260.027 -377.1 PRESSAVG: 49819500 -9.08049 73.7806 -45.6238 73.7806 5.0892 -29.2897 -45.6238 -29.2897 -9.04035 GPRESSAVG: 49819500 -6.53407 73.9671 -45.1329 74.3221 2.73086 -27.8292 -44.5003 -32.6573 -9.07651 TIMING: 49819500 CPU: 62225.6, 0.00843652/step Wall: 62225.6, 0.00843652/step, 0.422998 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49819500 1912.3395 10426.2669 6855.5628 80.3927 -67523.1138 -806.5255 0.0000 0.0000 21811.2312 -27243.8463 308.2731 -49055.0774 -27073.3682 310.2833 -291.6389 -267.7613 310565.6766 -4.3439 -4.2932 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 -51.5996 -108.649 74.4037 -108.649 150.985 16.7396 74.4037 16.7396 288.517 GPRESSURE: 49820000 116.486 -77.3219 93.6067 68.2367 16.8334 -113.693 66.5291 4.70706 374.891 PRESSAVG: 49820000 -25.6806 33.624 -52.8396 33.624 22.0119 41.478 -52.8396 41.478 2.95878 GPRESSAVG: 49820000 -26.6856 33.0714 -53.7137 34.3098 22.221 40.3695 -52.9434 41.4466 2.22361 TIMING: 49820000 CPU: 62229.8, 0.00843473/step Wall: 62229.8, 0.00843473/step, 0.421737 hours remaining, 3894.156250 MB of memory 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 1863.9448 10280.6713 6873.1924 80.5563 -67973.1576 -465.4891 0.0000 0.0000 22101.3391 -27238.9429 312.3734 -49340.2820 -27067.9893 310.9431 129.3010 169.4033 311809.0093 -0.2367 -0.7470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49820000 PRESSURE: 49820500 562.208 -51.8979 200.028 -51.8979 611.373 205.095 200.028 205.095 -32.9667 GPRESSURE: 49820500 678.741 -179.109 198.489 138.943 463.032 0.615706 220.909 -12.9866 63.993 PRESSAVG: 49820500 -20.0934 -27.8866 -35.5723 -27.8866 11.3607 -27.6997 -35.5723 -27.6997 18.1809 GPRESSAVG: 49820500 -19.6586 -28.714 -35.1126 -27.3496 10.6371 -26.5577 -36.5691 -26.1852 18.7387 TIMING: 49820500 CPU: 62234, 0.00834791/step Wall: 62234, 0.00834791/step, 0.416236 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49820500 1898.0237 10328.7046 6847.2351 98.1118 -68079.9733 -438.8948 0.0000 0.0000 22006.3753 -27340.4175 311.0312 -49346.7929 -27176.6234 309.6155 380.2047 401.9220 310121.5896 3.1494 3.2391 LDB: ============= START OF LOAD BALANCING ============== 62237.6 LDB: ============== END OF LOAD BALANCING =============== 62237.6 LDB: =============== DONE WITH MIGRATION ================ 62237.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62237.9 LDB: Largest compute 3054 load 0.044877 is 15.0% of average load 0.299213 LDB: Average compute 0.010219 is 3.4% of average load 0.299213 LDB: TIME 62237.9 LOAD: AVG 0.299213 MAX 0.3209 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62237.9 LOAD: AVG 0.299213 MAX 0.3209 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62237.9 LOAD: AVG 0.299213 MAX 0.315295 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62237.9 LDB: =============== DONE WITH MIGRATION ================ 62238 Info: useSync: 1 useProxySync: 0 PRESSURE: 49821000 -19.6395 252.4 -208.917 252.4 -305.122 121.615 -208.917 121.615 -639.051 GPRESSURE: 49821000 91.8737 340.597 -235.202 241.364 -238.482 205.642 -167.103 104.495 -750.877 PRESSAVG: 49821000 -9.12198 -16.4821 -61.5207 -16.4821 20.1844 -30.4484 -61.5207 -30.4484 -16.077 GPRESSAVG: 49821000 -9.85783 -16.2422 -61.2317 -15.1839 21.0125 -30.3419 -62.8802 -30.7618 -15.8223 TIMING: 49821000 CPU: 62238.2, 0.00837589/step Wall: 62238.2, 0.0083759/step, 0.416468 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49821000 1871.3853 10248.8393 6858.4580 85.4892 -67932.6752 -518.4442 0.0000 0.0000 21855.8915 -27531.0562 308.9043 -49386.9476 -27369.1149 309.8627 -321.2707 -299.1618 310597.3347 -1.6715 -1.5559 PRESSURE: 49821500 81.1856 -279.397 294.585 -279.397 -74.1571 159.057 294.585 159.057 -811.456 GPRESSURE: 49821500 57.6483 -162.257 329.084 -310.632 24.8814 268.925 128.638 101.048 -774.426 PRESSAVG: 49821500 -80.7203 84.5898 -60.1524 84.5898 13.9003 65.5324 -60.1524 65.5324 -19.3471 GPRESSAVG: 49821500 -82.303 84.9695 -58.7662 85.6613 13.7379 64.0322 -59.0912 66.2758 -18.3822 TIMING: 49821500 CPU: 62242.3, 0.00836059/step Wall: 62242.3, 0.00836059/step, 0.414546 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49821500 1913.3286 10284.6938 6813.5834 88.7238 -67857.6042 -549.7636 0.0000 0.0000 21809.8863 -27497.1519 308.2541 -49307.0382 -27328.6792 309.0848 -268.1424 -230.6321 311031.7287 -28.7223 -28.9824 PRESSURE: 49822000 163.328 -156.879 -71.5687 -156.879 -300.386 -0.531629 -71.5687 -0.531629 342.267 GPRESSURE: 49822000 101.718 -62.6835 -88.7124 -331.196 -135.765 -5.32049 -34.1164 -195.03 318.289 PRESSAVG: 49822000 -6.64516 20.9364 -36.5706 20.9364 12.3207 -9.61831 -36.5706 -9.61831 4.81193 GPRESSAVG: 49822000 -7.34746 22.9953 -37.0149 20.6296 12.0698 -8.7063 -36.0951 -11.5152 4.09923 TIMING: 49822000 CPU: 62246.5, 0.00837899/step Wall: 62246.5, 0.00837899/step, 0.414294 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49822000 1861.0420 10264.7145 6894.7224 82.8478 -68104.4999 -423.3813 0.0000 0.0000 21740.0186 -27684.5359 307.2666 -49424.5544 -27516.4082 308.7790 68.4028 94.7473 311155.5242 3.4958 2.9405 LDB: ============= START OF LOAD BALANCING ============== 62251 LDB: ============== END OF LOAD BALANCING =============== 62251 LDB: =============== DONE WITH MIGRATION ================ 62251 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62251.3 LDB: Largest compute 130 load 0.044567 is 14.9% of average load 0.299300 LDB: Average compute 0.010240 is 3.4% of average load 0.299300 LDB: TIME 62251.3 LOAD: AVG 0.2993 MAX 0.318257 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62251.3 LOAD: AVG 0.2993 MAX 0.318257 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62251.3 LOAD: AVG 0.2993 MAX 0.315115 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62251.3 LDB: =============== DONE WITH MIGRATION ================ 62251.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49822500 -32.9857 240.79 17.095 240.79 -269.02 -3.44257 17.095 -3.44257 144.525 GPRESSURE: 49822500 -6.03042 249.871 -112.366 180.05 -143.191 -192.993 -192.023 20.7948 53.8834 PRESSAVG: 49822500 -33.0498 49.5279 -1.1402 49.5279 75.744 -22.1608 -1.1402 -22.1608 -22.4028 GPRESSAVG: 49822500 -33.2825 46.691 0.197633 49.988 74.5164 -22.1887 -1.04485 -22.1925 -21.9854 TIMING: 49822500 CPU: 62250.7, 0.00837308/step Wall: 62250.7, 0.00837308/step, 0.412839 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49822500 1847.5125 10253.4386 6837.6210 82.0517 -67875.0889 -608.3448 0.0000 0.0000 21785.5112 -27677.2988 307.9096 -49462.8100 -27510.1559 308.0195 -52.4936 -31.7793 310075.3372 6.7638 6.4162 PRESSURE: 49823000 371.021 -31.2931 -4.66448 -31.2931 -124.554 46.7213 -4.66448 46.7213 -220.919 GPRESSURE: 49823000 210.216 -150.614 36.5919 170.099 95.6798 171.045 85.0316 -61.2076 -204.167 PRESSAVG: 49823000 -34.3356 28.2058 -88.5055 28.2058 15.6631 -15.3781 -88.5055 -15.3781 13.5849 GPRESSAVG: 49823000 -33.7818 27.8025 -88.8038 28.4324 16.2208 -15.448 -88.921 -14.8563 12.0661 TIMING: 49823000 CPU: 62254.9, 0.00838778/step Wall: 62254.9, 0.00838778/step, 0.412399 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49823000 1919.8922 10308.3894 6876.9269 83.5189 -68083.4034 -504.6674 0.0000 0.0000 21929.6789 -27469.6645 309.9472 -49399.3434 -27300.4119 308.9703 8.5160 33.9099 309708.9904 -1.6959 -1.8316 PRESSURE: 49823500 14.98 -198.964 -267.036 -198.964 -118.556 -1.83433 -267.036 -1.83433 189.167 GPRESSURE: 49823500 -73.8645 -89.509 -205.723 -320.138 17.5993 155.194 -139.626 126.471 199.241 PRESSAVG: 49823500 -31.2895 49.5112 4.44052 49.5112 50.7293 -54.2412 4.44052 -54.2412 -11.0603 GPRESSAVG: 49823500 -30.307 49.3686 5.53349 48.474 50.6932 -54.0029 3.69098 -52.6927 -12.3697 TIMING: 49823500 CPU: 62259.1, 0.00836977/step Wall: 62259.1, 0.00836977/step, 0.410351 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49823500 1856.4855 10276.1532 6800.5692 82.9461 -68115.9778 -553.8114 0.0000 0.0000 22139.6475 -27513.9877 312.9149 -49653.6352 -27335.6609 309.9970 28.5304 47.6586 310436.7782 2.7932 2.6722 LDB: ============= START OF LOAD BALANCING ============== 62264.4 LDB: ============== END OF LOAD BALANCING =============== 62264.4 LDB: =============== DONE WITH MIGRATION ================ 62264.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62264.8 LDB: Largest compute 89 load 0.044131 is 14.7% of average load 0.299468 LDB: Average compute 0.010233 is 3.4% of average load 0.299468 LDB: TIME 62264.8 LOAD: AVG 0.299468 MAX 0.318098 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62264.8 LOAD: AVG 0.299468 MAX 0.318098 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62264.8 LOAD: AVG 0.299468 MAX 0.315921 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62264.8 LDB: =============== DONE WITH MIGRATION ================ 62264.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49824000 205.072 56.9837 -18.5172 56.9837 -321.787 -156.887 -18.5172 -156.887 -307.479 GPRESSURE: 49824000 181.715 -21.0765 -38.0508 119.596 -332.202 -225.664 -52.8992 -174.368 -268.705 PRESSAVG: 49824000 -34.36 78.2716 -27.8425 78.2716 35.9685 -7.94762 -27.8425 -7.94762 1.8102 GPRESSAVG: 49824000 -35.1199 80.2212 -30.6363 78.7148 34.1319 -7.05519 -24.7043 -6.96139 1.8392 TIMING: 49824000 CPU: 62263.3, 0.00844653/step Wall: 62263.3, 0.00844653/step, 0.412941 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49824000 1865.0052 10348.0672 6845.8774 88.8173 -68013.6125 -458.8322 0.0000 0.0000 22018.0449 -27306.6328 311.1962 -49324.6776 -27131.8692 310.1161 -141.3982 -139.7305 310610.0764 1.1396 0.2837 PRESSURE: 49824500 -246.542 52.3966 -227.867 52.3966 198.353 117.117 -227.867 117.117 -784.558 GPRESSURE: 49824500 -226.765 230.496 -292.154 103.051 250.041 34.5288 116.188 350.992 -797.1 PRESSAVG: 49824500 -77.0483 21.8756 22.1658 21.8756 43.8924 -23.0546 22.1658 -23.0546 1.66576 GPRESSAVG: 49824500 -78.1463 23.5806 23.22 22.2878 47.2631 -22.1765 20.8639 -21.907 1.78091 TIMING: 49824500 CPU: 62267.5, 0.00845263/step Wall: 62267.5, 0.00845263/step, 0.412066 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49824500 1867.2788 10316.2691 6802.5284 77.7000 -67792.2118 -648.3223 0.0000 0.0000 22048.8910 -27327.8669 311.6321 -49376.7579 -27148.6331 310.9171 -277.5826 -257.9413 309963.2170 -10.4967 -9.7008 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 -263.692 -132.949 -463.281 -132.949 -216.133 -252.546 -463.281 -252.546 285.207 GPRESSURE: 49825000 -193.109 60.1977 -151.785 -49.6621 -69.5388 -359.876 -552.682 -131.83 206.791 PRESSAVG: 49825000 -104.779 26.7354 -13.5798 26.7354 81.5115 -8.25634 -13.5798 -8.25634 14.3388 GPRESSAVG: 49825000 -104.408 28.0059 -12.6762 27.0124 80.6447 -6.4801 -12.4022 -8.20839 14.017 TIMING: 49825000 CPU: 62271.8, 0.00845595/step Wall: 62271.8, 0.00845595/step, 0.411053 hours remaining, 3894.156250 MB of memory 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 1894.1089 10346.2256 6726.7812 78.9843 -67660.5793 -644.9717 0.0000 0.0000 21835.2996 -27424.1515 308.6133 -49259.4511 -27243.6833 310.1381 -64.8727 -18.6191 310350.4923 -2.9763 -3.2489 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49825000 PRESSURE: 49825500 -549.67 127.604 -52.521 127.604 -429.1 584.168 -52.521 584.168 658.276 GPRESSURE: 49825500 -424.605 234.443 -210.637 122.085 -331.111 699.551 19.0217 661.885 500.06 PRESSAVG: 49825500 -94.4377 8.76406 11.3047 8.76406 -19.0961 -6.38674 11.3047 -6.38674 3.11112 GPRESSAVG: 49825500 -94.9355 9.75743 10.7637 6.52176 -16.0622 -9.23078 9.05598 -4.8612 2.61813 TIMING: 49825500 CPU: 62276, 0.00840197/step Wall: 62276, 0.00840196/step, 0.407262 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49825500 1886.4042 10326.4212 6841.7775 81.2011 -67841.7572 -568.7361 0.0000 0.0000 21868.8577 -27405.8317 309.0876 -49274.6894 -27240.9796 309.0127 -106.8309 -85.2186 311066.5985 -36.8075 -36.1265 LDB: ============= START OF LOAD BALANCING ============== 62277.9 LDB: ============== END OF LOAD BALANCING =============== 62277.9 LDB: =============== DONE WITH MIGRATION ================ 62277.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62278.3 LDB: Largest compute 130 load 0.043090 is 14.4% of average load 0.299495 LDB: Average compute 0.010241 is 3.4% of average load 0.299495 LDB: TIME 62278.3 LOAD: AVG 0.299495 MAX 0.318789 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62278.3 LOAD: AVG 0.299495 MAX 0.318789 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62278.3 LOAD: AVG 0.299495 MAX 0.315756 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62278.3 LDB: =============== DONE WITH MIGRATION ================ 62278.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49826000 179.898 -190.733 405.969 -190.733 -189.91 3.00627 405.969 3.00627 -40.7217 GPRESSURE: 49826000 346.668 -270.562 289.988 -178.622 -156.943 -24.9515 395.767 -52.5914 -137.615 PRESSAVG: 49826000 -41.2641 41.4045 -24.7899 41.4045 53.7807 -19.9035 -24.7899 -19.9035 11.6623 GPRESSAVG: 49826000 -40.7827 39.8905 -25.6916 41.8284 53.5888 -19.2885 -24.179 -22.5866 12.7782 TIMING: 49826000 CPU: 62280.2, 0.00846993/step Wall: 62280.2, 0.00846993/step, 0.40938 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49826000 1869.6232 10308.5921 6815.8784 94.3936 -67672.8671 -742.7825 0.0000 0.0000 22084.4166 -27242.7457 312.1343 -49327.1623 -27076.2848 310.6271 -16.9112 17.3700 310932.9682 8.0597 8.5281 PRESSURE: 49826500 -211.048 152.824 202.407 152.824 -175.187 -29.8153 202.407 -29.8153 617.156 GPRESSURE: 49826500 -166.215 195.744 410.326 -74.5032 -150.015 -83.707 228.085 -56.3281 585.629 PRESSAVG: 49826500 6.43318 17.93 4.56132 17.93 42.7344 0.6141 4.56132 0.6141 20.7121 GPRESSAVG: 49826500 5.47105 20.2814 4.4508 18.5441 42.4509 0.406439 2.57863 1.53109 19.8396 TIMING: 49826500 CPU: 62284.4, 0.00844237/step Wall: 62284.4, 0.00844237/step, 0.406875 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49826500 1885.4754 10471.9106 6824.5524 76.8615 -67896.0810 -474.6993 0.0000 0.0000 21872.0391 -27239.9414 309.1326 -49111.9805 -27076.0167 310.8916 76.9734 89.7996 311591.5090 23.2932 22.5872 PRESSURE: 49827000 222.914 -184.189 -96.3272 -184.189 -123.996 -157.041 -96.3272 -157.041 -111.594 GPRESSURE: 49827000 249.028 -113.547 -193.704 29.3942 -14.3721 -108.115 -6.5996 -291.849 -207.4 PRESSAVG: 49827000 -25.4595 44.9727 -14.5553 44.9727 -2.59608 18.3199 -14.5553 18.3199 -9.972 GPRESSAVG: 49827000 -25.6675 44.8443 -13.7602 47.8833 -3.89116 16.1532 -12.5236 19.594 -11.807 TIMING: 49827000 CPU: 62288.7, 0.0084652/step Wall: 62288.7, 0.0084652/step, 0.4068 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49827000 1850.0270 10440.3022 6793.0304 89.6352 -67886.8525 -550.9203 0.0000 0.0000 21990.6078 -27274.1703 310.8084 -49264.7780 -27104.7208 310.8014 -4.2252 9.0851 311166.2371 -12.6759 -13.7886 LDB: ============= START OF LOAD BALANCING ============== 62291.5 LDB: ============== END OF LOAD BALANCING =============== 62291.5 LDB: =============== DONE WITH MIGRATION ================ 62291.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62291.8 LDB: Largest compute 3054 load 0.042914 is 14.4% of average load 0.298719 LDB: Average compute 0.010227 is 3.4% of average load 0.298719 LDB: TIME 62291.8 LOAD: AVG 0.298719 MAX 0.323837 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62291.8 LOAD: AVG 0.298719 MAX 0.323837 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62291.8 LOAD: AVG 0.298719 MAX 0.315007 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62291.8 LDB: =============== DONE WITH MIGRATION ================ 62291.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49827500 68.8762 130.084 -171.108 130.084 -73.332 -87.7937 -171.108 -87.7937 -124.693 GPRESSURE: 49827500 -54.7797 56.0998 -161.946 193.632 -21.569 -23.7503 -177.053 41.0222 29.3236 PRESSAVG: 49827500 -90.3991 5.19731 -34.8547 5.19731 35.057 32.6777 -34.8547 32.6777 19.8823 GPRESSAVG: 49827500 -92.5067 6.16528 -35.3576 4.15597 34.4284 33.9951 -35.5707 32.4473 22.0137 TIMING: 49827500 CPU: 62292.9, 0.00845238/step Wall: 62292.9, 0.00845238/step, 0.40501 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49827500 1853.8038 10321.6512 6835.7846 91.0605 -67992.8345 -503.0919 0.0000 0.0000 22085.7079 -27307.9184 312.1525 -49393.6262 -27141.1688 310.3818 -43.0494 -15.6750 310581.5641 -11.8200 -12.0215 PRESSURE: 49828000 -558.845 -102.102 288.639 -102.102 -377.112 -180.791 288.639 -180.791 -168.998 GPRESSURE: 49828000 -368.121 42.2349 423.651 175.866 -450.9 -30.6933 241.058 -285.336 -213.836 PRESSAVG: 49828000 -58.9758 31.0615 20.0902 31.0615 32.6664 -3.36301 20.0902 -3.36301 45.7379 GPRESSAVG: 49828000 -58.0417 30.677 20.2017 34.6799 33.5169 -3.62084 20.4457 -4.0955 44.0915 TIMING: 49828000 CPU: 62297.1, 0.00845277/step Wall: 62297.1, 0.00845277/step, 0.403854 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49828000 1905.8808 10430.7638 6838.4651 97.1098 -67458.9768 -890.3777 0.0000 0.0000 21904.8982 -27172.2368 309.5970 -49077.1350 -27000.1385 309.8593 -368.3182 -344.2859 311067.2138 6.4761 6.5223 PRESSURE: 49828500 -23.3707 -90.8625 -176.223 -90.8625 -315.844 140.773 -176.223 140.773 -201.069 GPRESSURE: 49828500 4.10483 -119.653 -177.693 -300.657 -254.941 226.506 -97.3758 363.049 -272.361 PRESSAVG: 49828500 -44.7365 23.2165 -50.8652 23.2165 38.7599 -38.9873 -50.8652 -38.9873 -0.913464 GPRESSAVG: 49828500 -46.4427 23.4614 -52.3206 22.506 36.9166 -38.8294 -52.6055 -38.1655 -0.217229 TIMING: 49828500 CPU: 62301.3, 0.00847517/step Wall: 62301.3, 0.00847517/step, 0.403748 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49828500 1880.5149 10374.9942 6781.7800 95.4218 -67767.1658 -681.4201 0.0000 0.0000 22034.4726 -27281.4024 311.4284 -49315.8751 -27116.5237 311.0663 -180.0946 -174.3991 311317.0431 -2.2967 -3.2478 LDB: ============= START OF LOAD BALANCING ============== 62305 LDB: ============== END OF LOAD BALANCING =============== 62305 LDB: =============== DONE WITH MIGRATION ================ 62305 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62305.3 LDB: Largest compute 2891 load 0.044246 is 14.7% of average load 0.300892 LDB: Average compute 0.010298 is 3.4% of average load 0.300892 LDB: TIME 62305.3 LOAD: AVG 0.300892 MAX 0.323503 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62305.3 LOAD: AVG 0.300892 MAX 0.323503 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62305.4 LOAD: AVG 0.300892 MAX 0.317403 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62305.4 LDB: =============== DONE WITH MIGRATION ================ 62305.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49829000 -225.08 -47.5137 -221.918 -47.5137 345.963 -2.79379 -221.918 -2.79379 -363.704 GPRESSURE: 49829000 -333.861 -7.04334 -69.1475 -148.626 445.085 -47.4306 -147.995 226.927 -333.78 PRESSAVG: 49829000 39.9027 -31.9436 -20.8244 -31.9436 -14.9619 -19.6045 -20.8244 -19.6045 -9.88748 GPRESSAVG: 49829000 41.0709 -30.3141 -20.1045 -31.1662 -14.9262 -19.8639 -20.9669 -17.2721 -9.74031 TIMING: 49829000 CPU: 62305.6, 0.00845705/step Wall: 62305.6, 0.00845705/step, 0.40171 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49829000 1889.7189 10417.7241 6819.2702 84.2471 -67816.9267 -707.5458 0.0000 0.0000 22048.3499 -27265.1624 311.6245 -49313.5123 -27095.0990 311.0241 -80.9403 -74.1853 310819.7077 5.0178 5.4681 PRESSURE: 49829500 -742.434 345.29 -213.999 345.29 213.253 -209.567 -213.999 -209.567 -214.428 GPRESSURE: 49829500 -803.994 385.075 -332.1 322.77 333.602 -228.195 -382.035 -27.2018 -202.908 PRESSAVG: 49829500 -18.7084 2.16054 21.3236 2.16054 50.5658 -15.8768 21.3236 -15.8768 -25.5913 GPRESSAVG: 49829500 -20.4627 0.792944 20.0598 1.82147 47.7108 -11.3717 19.1465 -15.93 -25.6296 TIMING: 49829500 CPU: 62309.8, 0.0084296/step Wall: 62309.8, 0.0084296/step, 0.399235 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49829500 1898.3011 10452.7617 6777.9829 85.7854 -67950.2909 -620.4263 0.0000 0.0000 21932.4136 -27423.4726 309.9859 -49355.8861 -27245.9421 310.8249 -247.8696 -224.4330 310782.4065 2.0887 0.5395 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 -1247.05 -44.088 134.282 -44.088 -495.513 186.129 134.282 186.129 -381.057 GPRESSURE: 49830000 -1043.35 74.4483 -109.145 1.12435 -583.541 168.807 143.92 205.749 -430.875 PRESSAVG: 49830000 -12.3718 42.9226 46.4289 42.9226 85.4711 -47.1032 46.4289 -47.1032 -7.85176 GPRESSAVG: 49830000 -13.0939 42.5981 47.8402 44.0707 85.3331 -48.8983 47.5371 -44.8797 -7.58755 TIMING: 49830000 CPU: 62314, 0.00846401/step Wall: 62314, 0.00846401/step, 0.39969 hours remaining, 3894.156250 MB of memory 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 1851.4231 10258.6440 6836.7920 87.0797 -67708.2661 -771.6881 0.0000 0.0000 21907.5619 -27538.4535 309.6346 -49446.0154 -27370.6537 309.4424 -707.8734 -685.9214 311146.0901 21.7492 21.5505 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49830000 LDB: ============= START OF LOAD BALANCING ============== 62318.5 LDB: ============== END OF LOAD BALANCING =============== 62318.5 LDB: =============== DONE WITH MIGRATION ================ 62318.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62318.9 LDB: Largest compute 3258 load 0.044132 is 14.8% of average load 0.298820 LDB: Average compute 0.010233 is 3.4% of average load 0.298820 LDB: TIME 62318.9 LOAD: AVG 0.29882 MAX 0.318679 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62318.9 LOAD: AVG 0.29882 MAX 0.318679 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62318.9 LOAD: AVG 0.29882 MAX 0.314761 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62318.9 LDB: =============== DONE WITH MIGRATION ================ 62318.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49830500 28.1426 285.823 -534.642 285.823 -260.849 259.314 -534.642 259.314 -77.91 GPRESSURE: 49830500 34.1204 541.698 -466.096 60.9139 -417.629 217.753 -537.549 302.897 172.221 PRESSAVG: 49830500 -48.1697 66.9408 17.3431 66.9408 105.796 25.692 17.3431 25.692 5.33926 GPRESSAVG: 49830500 -46.6837 68.9169 16.3079 66.7417 105.958 27.4608 14.5686 26.8884 5.55986 TIMING: 49830500 CPU: 62318.3, 0.00848086/step Wall: 62318.3, 0.00848086/step, 0.399307 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49830500 1836.4595 10330.0114 6836.1826 77.9394 -67771.3379 -590.2999 0.0000 0.0000 21765.3323 -27515.7125 307.6244 -49281.0448 -27353.7405 309.1520 -103.5387 -70.4293 310671.1517 20.9885 21.6115 PRESSURE: 49831000 200.255 155.595 316.378 155.595 86.978 -230.974 316.378 -230.974 64.9622 GPRESSURE: 49831000 106.961 79.9511 194.52 126.701 122.294 -244.26 439.704 -143.556 136.019 PRESSAVG: 49831000 -85.1274 37.4641 27.15 37.4641 72.1726 -23.8877 27.15 -23.8877 18.6501 GPRESSAVG: 49831000 -85.0488 38.0283 28.6693 38.336 72.6403 -23.6849 26.3815 -26.347 19.1002 TIMING: 49831000 CPU: 62322.4, 0.00836578/step Wall: 62322.4, 0.00836578/step, 0.392727 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49831000 1802.8903 10367.3263 6819.0267 94.3167 -67835.5164 -580.6334 0.0000 0.0000 22100.8405 -27231.7493 312.3664 -49332.5898 -27058.0723 309.5018 117.3984 121.7582 311046.6513 1.8984 2.2306 PRESSURE: 49831500 -113.955 -74.8735 123.174 -74.8735 -321.509 26.7001 123.174 26.7001 -251.509 GPRESSURE: 49831500 -42.5046 -90.4299 -17.9282 -324.519 -340.438 129.981 108.181 175.91 -209.484 PRESSAVG: 49831500 23.2885 12.0823 -13.5735 12.0823 0.942157 7.01719 -13.5735 7.01719 -6.71071 GPRESSAVG: 49831500 23.5987 12.6723 -14.6627 10.1624 -0.358293 5.20422 -14.2755 9.42724 -6.54941 TIMING: 49831500 CPU: 62326.6, 0.00835008/step Wall: 62326.6, 0.00835007/step, 0.39083 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49831500 1872.0275 10444.3276 6796.2431 86.4827 -67820.5284 -480.4533 0.0000 0.0000 21979.8175 -27122.0833 310.6559 -49101.9008 -26943.7300 311.5358 -228.9910 -197.4758 310284.7131 5.8400 5.5637 LDB: ============= START OF LOAD BALANCING ============== 62331.9 LDB: ============== END OF LOAD BALANCING =============== 62331.9 LDB: =============== DONE WITH MIGRATION ================ 62331.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62332.3 LDB: Largest compute 1400 load 0.043798 is 14.6% of average load 0.299011 LDB: Average compute 0.010239 is 3.4% of average load 0.299011 LDB: TIME 62332.3 LOAD: AVG 0.299011 MAX 0.325798 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62332.3 LOAD: AVG 0.299011 MAX 0.325798 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62332.3 LOAD: AVG 0.299011 MAX 0.315254 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62332.3 LDB: =============== DONE WITH MIGRATION ================ 62332.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49832000 674.9 221.684 71.7338 221.684 198.674 104.438 71.7338 104.438 501.239 GPRESSURE: 49832000 682.903 161.442 -195.61 293.539 272.92 77.7218 49.6376 119.841 507.794 PRESSAVG: 49832000 73.5626 46.8601 6.39148 46.8601 -58.3 24.3097 6.39148 24.3097 -20.5808 GPRESSAVG: 49832000 71.3806 45.8558 5.50294 47.1055 -57.3381 24.1497 5.8353 25.9809 -20.9117 TIMING: 49832000 CPU: 62330.8, 0.00840032/step Wall: 62330.8, 0.00840032/step, 0.392015 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49832000 1869.6168 10375.4158 6797.4796 85.1496 -67956.4401 -468.3330 0.0000 0.0000 21965.7957 -27331.3155 310.4577 -49297.1111 -27164.8092 311.1488 458.2709 487.8723 310529.7788 -1.7728 -2.2897 PRESSURE: 49832500 130.183 272.976 -180.6 272.976 354.594 95.25 -180.6 95.25 631.934 GPRESSURE: 49832500 144.09 340.998 -162.592 370.021 420.927 84.5926 -207.346 -25.7706 596.311 PRESSAVG: 49832500 -16.5552 8.25031 8.26014 8.25031 25.8947 8.57725 8.26014 8.57725 33.585 GPRESSAVG: 49832500 -15.7739 8.86706 8.52042 7.84811 26.0022 9.39126 8.98587 6.88321 34.601 TIMING: 49832500 CPU: 62335, 0.00836908/step Wall: 62335, 0.00836908/step, 0.389395 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49832500 1839.8985 10282.0781 6772.7358 90.3078 -67965.4208 -473.1151 0.0000 0.0000 21923.1546 -27530.3611 309.8550 -49453.5156 -27353.6229 310.4738 372.2369 387.1094 309807.9915 14.3082 14.9431 PRESSURE: 49833000 559.29 397.193 -103.247 397.193 -103.891 -249.935 -103.247 -249.935 372.073 GPRESSURE: 49833000 678.281 275.207 -87.4021 377.426 -141.033 -272.805 -26.7914 -258.04 359.139 PRESSAVG: 49833000 47.0092 -0.62309 -25.8314 -0.62309 -1.34615 -8.8947 -25.8314 -8.8947 -17.4996 GPRESSAVG: 49833000 48.7739 0.89953 -25.732 -1.59571 -3.67117 -9.65579 -26.983 -7.34727 -20.0158 TIMING: 49833000 CPU: 62339.2, 0.00847428/step Wall: 62339.2, 0.00847428/step, 0.393112 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49833000 1830.1414 10396.0381 6816.2541 70.7798 -67874.1659 -561.7112 0.0000 0.0000 21911.9078 -27410.7558 309.6961 -49322.6636 -27250.9832 309.5812 275.8240 298.7958 310911.4726 9.3878 8.3623 PRESSURE: 49833500 354.234 -87.9453 -222.991 -87.9453 -429.401 -13.5233 -222.991 -13.5233 -82.057 GPRESSURE: 49833500 300.784 -240.934 -219.448 -107.029 -174.589 50.7148 -343.227 -107.315 -216.74 PRESSAVG: 49833500 40.0543 -11.9359 5.155 -11.9359 -17.4548 -5.32415 5.155 -5.32415 -27.1934 GPRESSAVG: 49833500 40.873 -10.292 4.47725 -12.4083 -18.337 -3.92212 6.31333 -8.40792 -29.103 TIMING: 49833500 CPU: 62343.5, 0.00848018/step Wall: 62343.5, 0.00848018/step, 0.392209 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49833500 1887.1913 10341.1790 6821.9639 81.3804 -67873.9113 -730.5132 0.0000 0.0000 21917.0410 -27555.6690 309.7686 -49472.7100 -27379.0477 310.0340 -52.4078 -30.1820 310293.4448 -1.5313 -2.1890 LDB: ============= START OF LOAD BALANCING ============== 62345.5 LDB: ============== END OF LOAD BALANCING =============== 62345.5 LDB: =============== DONE WITH MIGRATION ================ 62345.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62345.8 LDB: Largest compute 1106 load 0.042407 is 14.1% of average load 0.299944 LDB: Average compute 0.010260 is 3.4% of average load 0.299944 LDB: TIME 62345.8 LOAD: AVG 0.299944 MAX 0.331626 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62345.8 LOAD: AVG 0.299944 MAX 0.331626 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62345.8 LOAD: AVG 0.299944 MAX 0.316405 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62345.8 LDB: =============== DONE WITH MIGRATION ================ 62345.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49834000 113.91 -264.684 -126.916 -264.684 572.981 -124.607 -126.916 -124.607 -412.081 GPRESSURE: 49834000 169.559 -405.068 -81.2807 -26.1985 663.205 -52.3992 -281.981 -139.655 -475.021 PRESSAVG: 49834000 -1.29253 -65.9807 -7.90573 -65.9807 -28.4764 6.78708 -7.90573 6.78708 -2.80508 GPRESSAVG: 49834000 -0.403393 -65.9847 -8.05665 -66.577 -32.708 9.05803 -9.0241 4.43386 -2.20486 TIMING: 49834000 CPU: 62347.7, 0.00840631/step Wall: 62347.7, 0.00840631/step, 0.387624 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49834000 1903.7140 10394.5772 6815.3957 82.4342 -68047.0559 -483.1211 0.0000 0.0000 21838.2054 -27495.8506 308.6544 -49334.0560 -27332.3345 309.9012 91.6034 119.2477 309145.9300 -10.8580 -11.7721 PRESSURE: 49834500 193.546 11.7413 342.224 11.7413 -79.0117 192.454 342.224 192.454 267.412 GPRESSURE: 49834500 153.909 -66.0505 397.176 156.655 38.3995 63.3124 302.62 -42.7485 232.511 PRESSAVG: 49834500 -15.1409 -47.6428 22.6341 -47.6428 -1.66523 -10.7998 22.6341 -10.7998 0.697265 GPRESSAVG: 49834500 -15.3528 -47.0998 23.0734 -47.4068 -0.959469 -10.9831 23.7687 -12.1585 1.05374 TIMING: 49834500 CPU: 62351.9, 0.00840895/step Wall: 62351.9, 0.00840895/step, 0.386578 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49834500 1852.0039 10306.8281 6784.3569 100.2250 -67917.1865 -464.4989 0.0000 0.0000 22010.8778 -27327.3936 311.0949 -49338.2715 -27166.0372 310.1355 127.3156 141.6067 309940.3322 -5.3696 -5.0862 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 172.62 -152.62 -355.017 -152.62 -35.4151 -79.4868 -355.017 -79.4868 159.176 GPRESSURE: 49835000 47.3762 -316.262 -281.633 -4.75068 194.413 -58.6807 -440.812 -30.0492 132.678 PRESSAVG: 49835000 13.2136 -2.50754 -64.6355 -2.50754 37.5884 14.8694 -64.6355 14.8694 19.3182 GPRESSAVG: 49835000 13.474 -4.33671 -64.5338 -3.98606 40.2149 15.657 -65.8543 15.6101 17.1293 TIMING: 49835000 CPU: 62356.1, 0.00843801/step Wall: 62356.1, 0.00843801/step, 0.386742 hours remaining, 3894.156250 MB of memory 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 1846.2412 10265.4429 6762.6054 77.6354 -67755.9141 -610.5207 0.0000 0.0000 21958.1085 -27456.4015 310.3491 -49414.5100 -27276.5861 310.4164 98.7938 124.8226 310568.7577 23.3734 23.6060 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49835000 LDB: ============= START OF LOAD BALANCING ============== 62358.9 LDB: ============== END OF LOAD BALANCING =============== 62358.9 LDB: =============== DONE WITH MIGRATION ================ 62358.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62359.3 LDB: Largest compute 1194 load 0.040766 is 13.6% of average load 0.299512 LDB: Average compute 0.010234 is 3.4% of average load 0.299512 LDB: TIME 62359.3 LOAD: AVG 0.299512 MAX 0.321819 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62359.3 LOAD: AVG 0.299512 MAX 0.321819 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62359.3 LOAD: AVG 0.299512 MAX 0.314949 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62359.3 LDB: =============== DONE WITH MIGRATION ================ 62359.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49835500 23.5424 64.1776 -208.256 64.1776 229.933 -36.6041 -208.256 -36.6041 52.4593 GPRESSURE: 49835500 63.2369 -78.0888 -141.843 115.013 141.889 -61.6377 -292.666 -162.025 75.0761 PRESSAVG: 49835500 5.23752 -18.3953 23.5651 -18.3953 -30.4334 -67.057 23.5651 -67.057 29.2622 GPRESSAVG: 49835500 6.65806 -18.065 22.737 -19.4876 -28.6676 -65.5993 23.5535 -68.522 29.5529 TIMING: 49835500 CPU: 62360.4, 0.00848732/step Wall: 62360.4, 0.00848732/step, 0.387823 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49835500 1889.3216 10430.3927 6810.9681 84.8223 -68026.9729 -319.0175 0.0000 0.0000 21967.2225 -27163.2632 310.4779 -49130.4857 -26992.5604 309.8333 101.9784 93.4006 310511.8937 1.3554 2.5144 PRESSURE: 49836000 489.109 -257.466 212.445 -257.466 11.3753 -250.145 212.445 -250.145 599.474 GPRESSURE: 49836000 613.452 -158.681 105.581 -214.048 83.08 -205.807 223.22 -227.472 488.264 PRESSAVG: 49836000 43.3228 -24.9795 23.8481 -24.9795 -41.7481 -13.9471 23.8481 -13.9471 15.6542 GPRESSAVG: 49836000 44.0222 -27.4429 24.0805 -24.7441 -40.648 -13.4769 24.023 -12.6278 16.4095 TIMING: 49836000 CPU: 62364.6, 0.00847361/step Wall: 62364.6, 0.00847361/step, 0.38602 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49836000 1848.7701 10267.2658 6836.0209 88.1607 -67883.1665 -563.4916 0.0000 0.0000 22105.0773 -27301.3633 312.4263 -49406.4406 -27114.7680 311.3735 366.6527 394.9321 309824.4597 5.7430 6.5946 PRESSURE: 49836500 119.538 50.617 240.585 50.617 -214.059 208.891 240.585 208.891 254.981 GPRESSURE: 49836500 98.8853 108.775 78.9179 -61.7886 -161.012 149.094 -48.8007 268.685 303.002 PRESSAVG: 49836500 46.8852 -32.5363 34.6884 -32.5363 -41.3841 -3.12686 34.6884 -3.12686 -1.87019 GPRESSAVG: 49836500 49.0399 -31.7497 35.1482 -34.5386 -42.0953 -2.82145 34.3673 -2.51505 -3.85458 TIMING: 49836500 CPU: 62368.8, 0.00849309/step Wall: 62368.8, 0.00849308/step, 0.385728 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49836500 1821.0218 10255.6995 6799.8518 85.9514 -67354.5051 -832.7297 0.0000 0.0000 21930.7605 -27293.9498 309.9625 -49224.7104 -27119.5828 310.3940 53.4867 80.2917 311436.9985 1.2103 1.0300 LDB: ============= START OF LOAD BALANCING ============== 62372.5 LDB: ============== END OF LOAD BALANCING =============== 62372.5 LDB: =============== DONE WITH MIGRATION ================ 62372.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62372.8 LDB: Largest compute 2882 load 0.044294 is 14.8% of average load 0.299525 LDB: Average compute 0.010241 is 3.4% of average load 0.299525 LDB: TIME 62372.8 LOAD: AVG 0.299525 MAX 0.325796 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62372.8 LOAD: AVG 0.299525 MAX 0.325796 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62372.8 LOAD: AVG 0.299525 MAX 0.3158 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62372.8 LDB: =============== DONE WITH MIGRATION ================ 62372.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49837000 512.436 72.1042 -3.63746 72.1042 111.646 -587.037 -3.63746 -587.037 -10.6731 GPRESSURE: 49837000 431.623 29.2179 105.487 -168.731 292.155 -379.639 -59.9668 -346.313 -37.1869 PRESSAVG: 49837000 32.8774 -34.8164 7.45966 -34.8164 8.36661 29.4017 7.45966 29.4017 8.54588 GPRESSAVG: 49837000 30.7352 -35.4301 7.09885 -36.8035 10.0737 30.6471 8.88311 27.9455 8.23405 TIMING: 49837000 CPU: 62373.1, 0.0084761/step Wall: 62373.1, 0.0084761/step, 0.383779 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49837000 1844.5658 10324.4044 6772.9365 71.8349 -67268.3013 -880.7702 0.0000 0.0000 21905.0814 -27230.2485 309.5996 -49135.3299 -27064.8993 309.6623 204.4695 228.8639 310711.3946 16.5966 16.3477 PRESSURE: 49837500 -649.604 -41.6691 101.688 -41.6691 -388.023 279.444 101.688 279.444 122.927 GPRESSURE: 49837500 -491.407 69.9473 51.3914 -52.9649 -468.803 256.342 170.069 45.5973 130.912 PRESSAVG: 49837500 15.9346 -9.6926 -11.9914 -9.6926 18.737 48.7291 -11.9914 48.7291 14.4221 GPRESSAVG: 49837500 16.1853 -9.97292 -11.0234 -7.97861 18.6476 49.0076 -16.079 48.2863 14.752 TIMING: 49837500 CPU: 62377.4, 0.00856311/step Wall: 62377.4, 0.00856311/step, 0.386529 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49837500 1848.0464 10426.2277 6797.8000 74.4455 -67644.7434 -771.4882 0.0000 0.0000 21864.3826 -27405.3294 309.0244 -49269.7120 -27240.6162 309.7424 -304.9002 -276.4326 310127.0495 16.3645 16.5283 PRESSURE: 49838000 -181.303 256.936 149.785 256.936 30.003 301.07 149.785 301.07 -38.4979 GPRESSURE: 49838000 -83.0933 214.865 197.968 218.898 -25.1938 427.522 6.31508 322.027 -56.0752 PRESSAVG: 49838000 -28.062 63.9108 39.1433 63.9108 71.3084 36.5305 39.1433 36.5305 -3.4686 GPRESSAVG: 49838000 -27.7076 63.283 38.746 61.9973 69.3063 37.4033 41.49 37.0932 -4.53396 TIMING: 49838000 CPU: 62381.6, 0.00853432/step Wall: 62381.6, 0.00853432/step, 0.384044 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49838000 1876.8690 10271.3292 6805.3389 83.3094 -67887.4811 -616.2741 0.0000 0.0000 21828.8573 -27638.0514 308.5223 -49466.9087 -27464.4120 309.0510 -63.2661 -54.7874 310373.9520 13.2593 12.3549 LDB: ============= START OF LOAD BALANCING ============== 62386.1 LDB: ============== END OF LOAD BALANCING =============== 62386.1 LDB: =============== DONE WITH MIGRATION ================ 62386.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62386.4 LDB: Largest compute 140 load 0.042272 is 14.0% of average load 0.301507 LDB: Average compute 0.010284 is 3.4% of average load 0.301507 LDB: TIME 62386.4 LOAD: AVG 0.301507 MAX 0.321705 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62386.5 LOAD: AVG 0.301507 MAX 0.321705 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62386.5 LOAD: AVG 0.301507 MAX 0.317758 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62386.5 LDB: =============== DONE WITH MIGRATION ================ 62386.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49838500 87.9486 -162.627 -178.605 -162.627 -259.2 -41.2569 -178.605 -41.2569 175.783 GPRESSURE: 49838500 189.459 -70.3007 -105.794 -280.588 -340.524 60.7541 -250.435 92.0035 141.687 PRESSAVG: 49838500 -49.1195 34.7472 93.7746 34.7472 72.3261 -105.58 93.7746 -105.58 -1.51953 GPRESSAVG: 49838500 -49.8618 37.0874 94.9418 35.708 73.0853 -106.472 91.471 -105.27 -1.8374 TIMING: 49838500 CPU: 62385.8, 0.00843985/step Wall: 62385.8, 0.00843985/step, 0.378621 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49838500 1852.0474 10400.6560 6773.4600 82.4955 -67888.4622 -503.3119 0.0000 0.0000 22035.8636 -27247.2515 311.4480 -49283.1152 -27073.1169 308.9022 1.5107 -3.1261 310149.5944 7.2290 7.1287 PRESSURE: 49839000 -179.747 201.118 -355.433 201.118 536.035 -475.947 -355.433 -475.947 -583.527 GPRESSURE: 49839000 -264.347 184.629 -241.596 318.634 525.093 -416.038 -107.892 -424.031 -439.872 PRESSAVG: 49839000 -0.239765 56.6884 6.82588 56.6884 1.01238 -57.4119 6.82588 -57.4119 13.5936 GPRESSAVG: 49839000 -0.710856 54.6506 6.97536 57.1003 2.28226 -56.5115 7.93233 -58.7675 12.2429 TIMING: 49839000 CPU: 62390.1, 0.00847622/step Wall: 62390.1, 0.00847622/step, 0.379076 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49839000 1878.2410 10365.8636 6831.8505 78.0061 -67774.4340 -495.9021 0.0000 0.0000 21917.4744 -27198.9005 309.7747 -49116.3749 -27029.8126 310.8775 -75.7461 -59.7084 312001.9332 4.7887 4.6048 PRESSURE: 49839500 -382.936 -41.3398 -260.277 -41.3398 -217.987 96.0382 -260.277 96.0382 -441.171 GPRESSURE: 49839500 -459.385 -63.9257 -227.537 37.1962 -105.223 89.2223 -386.986 120.48 -519.149 PRESSAVG: 49839500 12.498 19.1471 -27.6307 19.1471 -7.01146 -91.7659 -27.6307 -91.7659 14.9836 GPRESSAVG: 49839500 12.1248 20.1598 -26.8229 19.0614 -5.30928 -92.9453 -29.6564 -88.6892 15.4797 TIMING: 49839500 CPU: 62394.3, 0.008488/step Wall: 62394.3, 0.008488/step, 0.378423 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49839500 1920.6874 10336.2045 6815.7637 94.9734 -67628.8410 -779.5505 0.0000 0.0000 21863.0743 -27377.6882 309.0059 -49240.7625 -27212.9206 310.0384 -347.3647 -361.2525 310157.9366 6.8234 7.4317 LDB: ============= START OF LOAD BALANCING ============== 62399.7 LDB: ============== END OF LOAD BALANCING =============== 62399.7 LDB: =============== DONE WITH MIGRATION ================ 62399.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62400 LDB: Largest compute 140 load 0.042217 is 14.1% of average load 0.298763 LDB: Average compute 0.010226 is 3.4% of average load 0.298763 LDB: TIME 62400 LOAD: AVG 0.298763 MAX 0.326397 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62400 LOAD: AVG 0.298763 MAX 0.326397 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62400 LOAD: AVG 0.298763 MAX 0.314899 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62400 LDB: =============== DONE WITH MIGRATION ================ 62400 Info: useSync: 1 useProxySync: 0 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 439.504 -208.512 373.473 -208.512 143.392 -500.749 373.473 -500.749 471.684 GPRESSURE: 49840000 417.701 -183.82 484.681 -79.987 251.115 -439.012 268.868 -311.493 441.315 PRESSAVG: 49840000 -12.5573 8.57549 -13.6582 8.57549 47.545 -13.3447 -13.6582 -13.3447 -5.2307 GPRESSAVG: 49840000 -10.2121 6.34256 -14.9708 8.75771 47.5998 -15.295 -9.87925 -15.5031 -6.36946 TIMING: 49840000 CPU: 62398.6, 0.0085092/step Wall: 62398.6, 0.0085092/step, 0.378187 hours remaining, 3894.156250 MB of memory 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 1842.1267 10400.1417 6801.3223 82.7718 -67611.6461 -510.9987 0.0000 0.0000 21709.3781 -27286.9042 306.8336 -48996.2823 -27119.6168 309.7247 351.5265 370.0436 311659.5593 9.9190 10.3394 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49840000 PRESSURE: 49840500 -81.8629 142.085 7.83182 142.085 150.123 117.686 7.83182 117.686 276.677 GPRESSURE: 49840500 -173.214 204.331 -12.8965 254.359 124.127 259.037 29.3578 -74.4153 430.686 PRESSAVG: 49840500 -79.8622 -8.91237 5.78874 -8.91237 73.2819 -6.65848 5.78874 -6.65848 -22.0205 GPRESSAVG: 49840500 -79.0047 -6.19481 8.94335 -8.23684 72.9228 -3.10225 4.43022 -6.65088 -20.5544 TIMING: 49840500 CPU: 62402.8, 0.00842816/step Wall: 62402.8, 0.00842816/step, 0.373414 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49840500 1837.8137 10496.3515 6863.0437 94.6997 -67985.0870 -432.7586 0.0000 0.0000 22049.9436 -27075.9934 311.6470 -49125.9370 -26910.7793 310.6432 114.9790 127.1999 311467.4775 -9.5336 -8.8788 PRESSURE: 49841000 384.795 -124.053 195.488 -124.053 -629.472 -153.802 195.488 -153.802 59.5869 GPRESSURE: 49841000 330.626 -86.0109 212.254 -88.981 -499.736 -97.2317 150.9 126.866 -15.4008 PRESSAVG: 49841000 19.1506 -26.7299 61.312 -26.7299 25.5336 5.55854 61.312 5.55855 1.67759 GPRESSAVG: 49841000 20.3826 -28.3564 60.7143 -25.286 25.8608 6.60444 59.6502 6.1428 0.165132 TIMING: 49841000 CPU: 62407, 0.00844926/step Wall: 62407, 0.00844926/step, 0.373176 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49841000 1895.5750 10273.2009 6817.6127 73.6944 -67575.5800 -752.3343 0.0000 0.0000 22112.9090 -27154.9223 312.5370 -49267.8313 -26983.3872 311.3775 -61.6968 -61.5036 310064.3019 15.4539 15.4695 PRESSURE: 49841500 -73.6759 80.293 -123.741 80.293 -360.665 -35.4784 -123.741 -35.4784 -145.397 GPRESSURE: 49841500 -187.613 -12.0222 -183.496 55.6467 -199.673 -80.3718 -219.986 -163.429 -169.113 PRESSAVG: 49841500 -30.3986 43.6733 11.6372 43.6733 58.199 -18.4845 11.6372 -18.4845 -1.42825 GPRESSAVG: 49841500 -29.6818 41.3621 10.0964 43.2643 57.4406 -18.2885 11.6619 -18.5494 -1.33001 TIMING: 49841500 CPU: 62411.3, 0.00853812/step Wall: 62411.3, 0.00853812/step, 0.375914 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49841500 1872.5926 10339.4236 6821.1899 86.6885 -67642.9228 -676.1339 0.0000 0.0000 22005.7332 -27193.4290 311.0222 -49199.1622 -27024.2553 310.2066 -193.2457 -185.4663 310500.4287 8.7907 8.8096 LDB: ============= START OF LOAD BALANCING ============== 62413.3 LDB: ============== END OF LOAD BALANCING =============== 62413.3 LDB: =============== DONE WITH MIGRATION ================ 62413.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62413.6 LDB: Largest compute 490 load 0.044648 is 14.9% of average load 0.300395 LDB: Average compute 0.010273 is 3.4% of average load 0.300395 LDB: TIME 62413.6 LOAD: AVG 0.300395 MAX 0.332301 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62413.6 LOAD: AVG 0.300395 MAX 0.332301 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62413.6 LOAD: AVG 0.300395 MAX 0.316663 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62413.6 LDB: =============== DONE WITH MIGRATION ================ 62413.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49842000 -371.383 -105.488 162.12 -105.488 -416.585 608.646 162.12 608.646 10.3576 GPRESSURE: 49842000 -147.775 -111.523 -54.5845 -200.058 -411.864 636.35 88.296 537.319 -177.36 PRESSAVG: 49842000 22.4254 8.26447 -59.5019 8.26447 31.7778 -45.0929 -59.5019 -45.0929 2.83499 GPRESSAVG: 49842000 23.2324 8.58204 -60.486 9.19855 30.2562 -47.6788 -58.0791 -45.0723 1.51729 TIMING: 49842000 CPU: 62415.5, 0.00846896/step Wall: 62415.5, 0.00846896/step, 0.371693 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49842000 1932.6538 10305.7719 6821.7263 85.3362 -67908.6374 -487.1844 0.0000 0.0000 21919.4479 -27330.8856 309.8026 -49250.3335 -27164.2068 309.2237 -259.2037 -245.6662 310722.3964 19.0127 18.3353 PRESSURE: 49842500 239.314 280.623 -267.209 280.623 -419.881 -112.981 -267.209 -112.981 449.707 GPRESSURE: 49842500 141.474 158.928 -326.79 189.267 -243.767 -113.737 -316.069 -173.555 402.34 PRESSAVG: 49842500 65.6158 26.1492 9.185 26.1492 13.7857 -52.5881 9.185 -52.5881 2.34687 GPRESSAVG: 49842500 64.4498 26.9657 9.47227 23.9872 14.3089 -51.1396 9.35714 -53.0958 3.2813 TIMING: 49842500 CPU: 62419.8, 0.00849693/step Wall: 62419.8, 0.00849693/step, 0.371741 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49842500 1913.4474 10347.6130 6906.4256 84.6042 -67714.3347 -686.4981 0.0000 0.0000 21992.1617 -27156.5808 310.8304 -49148.7425 -26987.1798 310.6432 89.7136 100.0158 311325.9857 27.2495 27.3467 PRESSURE: 49843000 -261.189 373.04 185.776 373.04 433.019 11.2983 185.776 11.2983 -95.8979 GPRESSURE: 49843000 -202.515 236.5 -92.9057 292.975 315.014 -130.013 105.731 21.0669 -6.8713 PRESSAVG: 49843000 -45.0053 9.46044 25.421 9.46044 19.265 -41.2393 25.421 -41.2393 -7.95609 GPRESSAVG: 49843000 -45.4945 5.52838 23.5399 9.65428 19.2709 -41.0074 26.4383 -41.2382 -7.89378 TIMING: 49843000 CPU: 62424, 0.00846279/step Wall: 62424, 0.00846279/step, 0.369072 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49843000 1918.5840 10260.4292 6821.3706 90.5632 -67772.9305 -461.3032 0.0000 0.0000 22040.6848 -27102.6020 311.5162 -49143.2867 -26933.8016 311.2844 25.3108 35.2092 312569.2241 -11.2321 -11.3725 LDB: ============= START OF LOAD BALANCING ============== 62426.8 LDB: ============== END OF LOAD BALANCING =============== 62426.8 LDB: =============== DONE WITH MIGRATION ================ 62426.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62427.2 LDB: Largest compute 130 load 0.041134 is 13.7% of average load 0.299463 LDB: Average compute 0.010228 is 3.4% of average load 0.299463 LDB: TIME 62427.2 LOAD: AVG 0.299463 MAX 0.321535 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62427.2 LOAD: AVG 0.299463 MAX 0.321535 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62427.2 LOAD: AVG 0.299463 MAX 0.315727 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62427.2 LDB: =============== DONE WITH MIGRATION ================ 62427.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49843500 -365.358 -200.791 -217.634 -200.791 -332.36 -71.7982 -217.634 -71.7982 -234.834 GPRESSURE: 49843500 -433.311 -123.931 -365.108 -291.948 -340.324 77.6438 -117.391 -49.8011 -197.548 PRESSAVG: 49843500 -44.5602 16.968 -22.1871 16.968 27.2792 -64.6735 -22.1871 -64.6735 4.71088 GPRESSAVG: 49843500 -43.6327 18.1439 -18.0171 17.4419 27.1273 -63.1121 -21.653 -67.9723 3.49636 TIMING: 49843500 CPU: 62428.2, 0.00840963/step Wall: 62428.2, 0.00840963/step, 0.365585 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49843500 1874.0463 10301.7932 6798.4837 64.2275 -67534.6685 -837.9457 0.0000 0.0000 21877.1430 -27456.9207 309.2047 -49334.0637 -27282.6240 309.2442 -310.8507 -323.7273 312280.5592 -4.1901 -4.3363 PRESSURE: 49844000 224.799 -175.177 86.8719 -175.177 58.3543 -282.365 86.8719 -282.365 -238.364 GPRESSURE: 49844000 149.025 -250.886 -141.159 -153.182 134.755 -352.554 144.335 -93.0642 -265.558 PRESSAVG: 49844000 -18.7384 7.25184 -46.1946 7.25184 27.0913 -56.3036 -46.1946 -56.3036 12.9094 GPRESSAVG: 49844000 -20.9747 6.36901 -49.018 6.19787 26.4432 -55.4555 -46.6791 -55.3312 12.4763 TIMING: 49844000 CPU: 62432.4, 0.0083318/step Wall: 62432.4, 0.0083318/step, 0.361045 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49844000 1829.1647 10415.0340 6836.4543 80.0204 -67745.7524 -560.9799 0.0000 0.0000 22138.2638 -27007.7951 312.8953 -49146.0589 -26830.5825 310.5497 14.9297 6.0740 312464.0442 7.0874 5.9816 PRESSURE: 49844500 -548.129 -266.783 345.498 -266.783 -494.373 13.476 345.498 13.476 -115.046 GPRESSURE: 49844500 -267.507 -125.344 250.726 -339.103 -675.132 -109.488 357.072 47.9656 -210.298 PRESSAVG: 49844500 44.7236 -16.0446 15.4578 -16.0446 -48.8564 -73.8834 15.4578 -73.8834 -1.28718 GPRESSAVG: 49844500 45.4455 -16.799 14.1321 -15.6973 -49.6204 -74.8716 15.1978 -73.5771 -1.124 TIMING: 49844500 CPU: 62436.6, 0.00839833/step Wall: 62436.6, 0.00839833/step, 0.362761 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49844500 1873.6821 10389.0953 6813.7163 81.8032 -67724.8999 -615.0686 0.0000 0.0000 21893.2008 -27288.4707 309.4317 -49181.6715 -27121.7410 310.9814 -385.8493 -384.3122 312026.4057 -1.8067 -1.7663 LDB: ============= START OF LOAD BALANCING ============== 62440.2 LDB: ============== END OF LOAD BALANCING =============== 62440.2 LDB: =============== DONE WITH MIGRATION ================ 62440.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62440.6 LDB: Largest compute 89 load 0.044428 is 14.8% of average load 0.299344 LDB: Average compute 0.010256 is 3.4% of average load 0.299344 LDB: TIME 62440.6 LOAD: AVG 0.299344 MAX 0.325914 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62440.6 LOAD: AVG 0.299344 MAX 0.325914 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62440.6 LOAD: AVG 0.299344 MAX 0.315524 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62440.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 62440.6 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 -455.696 228.506 -175.585 228.506 -470.817 413.588 -175.585 413.588 -68.348 GPRESSURE: 49845000 -529.462 64.3163 -158.532 318.88 -448.875 489.13 -112.661 335.868 -18.9216 PRESSAVG: 49845000 35.221 -8.89734 71.5218 -8.89734 6.26533 -28.3349 71.5218 -28.3349 36.5136 GPRESSAVG: 49845000 34.969 -12.2327 70.8583 -8.31688 6.68725 -27.6522 71.5973 -27.8374 34.3081 TIMING: 49845000 CPU: 62440.8, 0.00844532/step Wall: 62440.8, 0.00844532/step, 0.363618 hours remaining, 3894.156250 MB of memory 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 1898.9588 10263.2078 6813.3824 82.2433 -67526.6142 -868.2435 0.0000 0.0000 22007.4800 -27329.5855 311.0469 -49337.0655 -27159.4404 310.0817 -331.6205 -332.4197 311262.3908 26.0000 25.3215 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49845000 PRESSURE: 49845500 -385.052 261.906 -62.6423 261.906 -129.659 245.406 -62.6423 245.406 -401.145 GPRESSURE: 49845500 -293.437 175.918 1.06605 227.739 -171.304 199.433 57.6004 303.353 -316.515 PRESSAVG: 49845500 -45.1698 -19.7746 62.8077 -19.7746 58.7572 11.2745 62.8077 11.2745 -8.59044 GPRESSAVG: 49845500 -43.6303 -19.7552 60.9575 -17.629 58.8096 13.1876 62.9388 11.11 -7.2994 TIMING: 49845500 CPU: 62445, 0.00840986/step Wall: 62445, 0.00840986/step, 0.360923 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49845500 1892.0765 10374.7604 6786.4976 87.4948 -67923.8225 -532.6414 0.0000 0.0000 21980.4027 -27335.2318 310.6642 -49315.6346 -27156.9768 310.6228 -305.2856 -260.4188 310590.8248 1.6657 2.6266 PRESSURE: 49846000 424.277 -2.92689 201.168 -2.92689 -58.3618 387.154 201.168 387.154 -36.2134 GPRESSURE: 49846000 449.178 88.461 114.417 247.964 -178.157 166.342 238.721 397.56 136.349 PRESSAVG: 49846000 -39.6444 -41.2508 43.474 -41.2508 -64.4472 8.1496 43.474 8.1496 23.6381 GPRESSAVG: 49846000 -40.2524 -39.0772 45.0099 -41.7983 -66.1304 8.57016 41.0897 8.39221 25.3789 TIMING: 49846000 CPU: 62449.2, 0.00842023/step Wall: 62449.2, 0.00842023/step, 0.360199 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49846000 1878.9377 10406.3400 6809.7920 79.3532 -67862.4177 -379.8121 0.0000 0.0000 22020.0561 -27047.7508 311.2246 -49067.8069 -26878.4484 310.0847 109.9006 135.7899 313172.0214 -26.8178 -27.0013 LDB: ============= START OF LOAD BALANCING ============== 62453.7 LDB: ============== END OF LOAD BALANCING =============== 62453.7 LDB: =============== DONE WITH MIGRATION ================ 62453.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62454 LDB: Largest compute 89 load 0.046196 is 15.5% of average load 0.298691 LDB: Average compute 0.010225 is 3.4% of average load 0.298691 LDB: TIME 62454 LOAD: AVG 0.298691 MAX 0.324138 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62454 LOAD: AVG 0.298691 MAX 0.324138 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62454 LOAD: AVG 0.298691 MAX 0.314253 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62454 LDB: =============== DONE WITH MIGRATION ================ 62454 Info: useSync: 1 useProxySync: 0 PRESSURE: 49846500 -97.9703 -162.863 457.727 -162.863 -158.801 -129.826 457.727 -129.826 -39.4023 GPRESSURE: 49846500 188.781 -207.855 295.37 -127.625 -337.061 -112.44 510.961 132.848 -72.1602 PRESSAVG: 49846500 -0.848868 -48.7433 43.07 -48.7433 3.68577 -36.0894 43.07 -36.0894 9.03226 GPRESSAVG: 49846500 -0.817691 -48.8801 42.2057 -50.6366 4.42302 -34.0036 42.9147 -37.02 7.27046 TIMING: 49846500 CPU: 62453.4, 0.00841968/step Wall: 62453.4, 0.00841968/step, 0.359006 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49846500 1956.9923 10302.5279 6765.8325 81.4258 -67955.2230 -323.7645 0.0000 0.0000 22059.7715 -27112.4376 311.7859 -49172.2090 -26943.4315 311.6004 -98.7245 -73.4800 311443.3478 3.9564 3.6253 PRESSURE: 49847000 402.39 -279.603 -197.762 -279.603 -326.067 106.874 -197.762 106.874 -459.785 GPRESSURE: 49847000 464.848 -338.334 -336.652 -147.325 -437.849 210.342 -140.622 55.098 -418.573 PRESSAVG: 49847000 12.9262 23.2425 -9.90021 23.2425 -37.5119 19.6833 -9.90021 19.6833 -20.5433 GPRESSAVG: 49847000 12.8761 21.689 -9.70066 23.631 -38.1553 17.1414 -11.2795 20.328 -17.431 TIMING: 49847000 CPU: 62457.6, 0.00837412/step Wall: 62457.6, 0.00837412/step, 0.3559 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49847000 1901.8195 10267.6717 6792.0378 89.7803 -67846.4480 -575.2526 0.0000 0.0000 21917.4568 -27452.9346 309.7745 -49370.3915 -27275.9262 310.1869 -127.8207 -130.5248 310655.7441 -15.0430 -14.2367 PRESSURE: 49847500 600.245 -73.182 208.222 -73.182 764.801 190.33 208.222 190.33 280.178 GPRESSURE: 49847500 652.447 -107.182 170.707 -63.1191 759.824 261.438 164.492 244.572 249.974 PRESSAVG: 49847500 48.9753 -14.4828 -12.0577 -14.4828 -19.7701 15.008 -12.0577 15.008 33.2764 GPRESSAVG: 49847500 49.6931 -14.7348 -10.2762 -13.6919 -19.3048 16.6283 -12.6304 14.2999 34.5991 TIMING: 49847500 CPU: 62461.8, 0.00838932/step Wall: 62461.8, 0.00838932/step, 0.355381 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49847500 1899.6016 10379.4111 6826.9173 81.5034 -68163.9300 -457.7008 0.0000 0.0000 21969.2969 -27464.9004 310.5072 -49434.1974 -27283.3255 310.0758 548.4080 554.0816 308752.2848 20.8272 21.6625 LDB: ============= START OF LOAD BALANCING ============== 62467.1 LDB: ============== END OF LOAD BALANCING =============== 62467.1 LDB: =============== DONE WITH MIGRATION ================ 62467.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62467.5 LDB: Largest compute 98 load 0.043789 is 14.5% of average load 0.301022 LDB: Average compute 0.010252 is 3.4% of average load 0.301022 LDB: TIME 62467.5 LOAD: AVG 0.301022 MAX 0.321497 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62467.5 LOAD: AVG 0.301022 MAX 0.321497 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62467.5 LOAD: AVG 0.301022 MAX 0.316863 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62467.5 LDB: =============== DONE WITH MIGRATION ================ 62467.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49848000 -190.829 -253.32 10.4219 -253.32 -425.132 290.05 10.4219 290.05 -438.5 GPRESSURE: 49848000 -64.9725 -208.974 48.5503 -200.284 -535.065 203.823 -132.467 164.456 -442.932 PRESSAVG: 49848000 109.503 -10.313 28.9542 -10.313 -50.2546 -18.9332 28.9542 -18.9332 8.64509 GPRESSAVG: 49848000 107.565 -10.3141 28.8866 -9.29239 -49.949 -20.5704 28.9635 -17.2629 8.19093 TIMING: 49848000 CPU: 62466, 0.00844197/step Wall: 62466, 0.00844197/step, 0.356439 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49848000 1866.6346 10470.7881 6823.4351 89.7919 -67764.4265 -787.4808 0.0000 0.0000 21746.5567 -27554.7011 307.3590 -49301.2578 -27378.0386 309.7124 -351.4873 -347.6563 311051.9926 22.6312 21.9355 PRESSURE: 49848500 204.584 14.7402 -141.128 14.7402 -689.46 97.6332 -141.128 97.6332 121.462 GPRESSURE: 49848500 173.411 -15.0333 -211.946 -61.9803 -689.08 20.6449 -31.0591 123.449 161.985 PRESSAVG: 49848500 42.7784 -72.8568 4.88529 -72.8568 -87.0691 -37.1667 4.88529 -37.1667 -19.9451 GPRESSAVG: 49848500 43.9067 -72.7061 2.45165 -73.7257 -87.8825 -35.827 5.41165 -37.2638 -19.8255 TIMING: 49848500 CPU: 62470.2, 0.008386/step Wall: 62470.2, 0.00838599/step, 0.352911 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49848500 1890.6973 10230.9063 6822.7497 81.3603 -68113.2769 -381.9358 0.0000 0.0000 21710.6971 -27758.8022 306.8522 -49469.4992 -27601.0996 308.3719 -121.1379 -117.8946 310938.2950 -21.4119 -21.2671 PRESSURE: 49849000 -763.93 -176.057 -210.006 -176.057 -26.1761 90.0493 -210.006 90.0493 -60.1108 GPRESSURE: 49849000 -562.678 -74.4195 -337.518 -106.103 -142.568 54.271 -112.159 -67.2881 -85.5562 PRESSAVG: 49849000 24.2786 -18.6431 40.3515 -18.6431 -33.5885 -11.8904 40.3515 -11.8904 -9.07364 GPRESSAVG: 49849000 23.6316 -19.1868 38.7465 -19.3548 -33.3616 -13.3122 40.7794 -11.8683 -9.49231 TIMING: 49849000 CPU: 62474.4, 0.00836823/step Wall: 62474.4, 0.00836823/step, 0.351001 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49849000 1891.2008 10337.2370 6780.6166 75.6733 -67797.0019 -748.7739 0.0000 0.0000 21960.5750 -27500.4730 310.3839 -49461.0480 -27333.1747 308.0528 -283.4057 -263.6008 310765.1654 -6.1279 -6.4074 PRESSURE: 49849500 127.007 -225.595 281.436 -225.595 -295.597 113.96 281.436 113.96 -451.084 GPRESSURE: 49849500 51.0974 -254.992 -91.0459 -288.498 -116.84 134.802 146.117 257.302 -474.342 PRESSAVG: 49849500 35.6867 42.3832 49.0243 42.3832 -2.072 -73.3308 49.0243 -73.3308 19.1601 GPRESSAVG: 49849500 35.9242 41.5647 49.9013 41.7121 -0.0418327 -75.4295 48.283 -74.0303 18.4475 TIMING: 49849500 CPU: 62478.6, 0.00841582/step Wall: 62478.6, 0.00841582/step, 0.351828 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49849500 1829.6044 10396.6012 6855.3629 99.0923 -68022.5837 -537.1781 0.0000 0.0000 21979.7659 -27399.3351 310.6552 -49379.1010 -27219.3467 309.4151 -206.5576 -180.0280 309982.9728 17.5916 18.1100 LDB: ============= START OF LOAD BALANCING ============== 62480.6 LDB: ============== END OF LOAD BALANCING =============== 62480.6 LDB: =============== DONE WITH MIGRATION ================ 62480.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62480.9 LDB: Largest compute 140 load 0.044335 is 14.8% of average load 0.299346 LDB: Average compute 0.010257 is 3.4% of average load 0.299346 LDB: TIME 62480.9 LOAD: AVG 0.299346 MAX 0.320523 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62480.9 LOAD: AVG 0.299346 MAX 0.320523 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62480.9 LOAD: AVG 0.299346 MAX 0.315806 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62480.9 LDB: =============== DONE WITH MIGRATION ================ 62480.9 Info: useSync: 1 useProxySync: 0 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 -329.938 -18.8397 -213.182 -18.8397 -217.758 -208.09 -213.182 -208.09 115.284 GPRESSURE: 49850000 -379.75 -48.2281 -140.765 -83.312 -234.471 -111.47 -155.519 -242.448 164.549 PRESSAVG: 49850000 15.3961 -25.9991 -62.1902 -25.9991 -43.8177 -8.55971 -62.1902 -8.55971 -14.7504 GPRESSAVG: 49850000 15.7081 -25.6125 -60.5762 -28.921 -45.5056 -6.51991 -62.4308 -8.76609 -16.8746 TIMING: 49850000 CPU: 62482.8, 0.0083878/step Wall: 62482.8, 0.0083878/step, 0.349491 hours remaining, 3894.156250 MB of memory 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 1860.6034 10291.5333 6823.8038 80.2714 -67623.7581 -655.1754 0.0000 0.0000 21977.6359 -27245.0859 310.6250 -49222.7217 -27078.9940 310.6589 -144.1372 -149.8905 310961.9726 -14.3906 -15.5573 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49850000 PRESSURE: 49850500 -71.52 343.862 248.834 343.862 243.354 -305.019 248.834 -305.019 -349.541 GPRESSURE: 49850500 -18.6317 306.226 382.349 100.865 150.402 -303.455 182.88 -146.353 -180.263 PRESSAVG: 49850500 -67.2313 -29.959 79.1651 -29.959 25.3869 1.94929 79.1651 1.94929 -18.1685 GPRESSAVG: 49850500 -67.6248 -32.1606 79.0464 -29.6034 26.3446 4.10237 78.2724 2.9236 -17.5106 TIMING: 49850500 CPU: 62487, 0.00844843/step Wall: 62487, 0.00844843/step, 0.350845 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49850500 1859.3861 10347.8737 6806.1940 87.1308 -67825.6230 -578.6568 0.0000 0.0000 21842.5780 -27461.1173 308.7162 -49303.6953 -27296.5369 310.0115 -59.2357 -16.1639 309974.6429 -20.0043 -19.5969 PRESSURE: 49851000 -396.073 -238.748 -273.952 -238.748 502.125 122.374 -273.952 122.374 24.5085 GPRESSURE: 49851000 -214.694 -234.192 -197.522 -341.597 438.936 299.616 -319.989 186.668 -61.6137 PRESSAVG: 49851000 7.16433 -24.1686 -8.96564 -24.1686 11.288 -42.1612 -8.96564 -42.1612 -3.39244 GPRESSAVG: 49851000 7.30062 -25.213 -8.48442 -23.757 11.2165 -42.9452 -10.1256 -42.6861 -4.58793 TIMING: 49851000 CPU: 62491.3, 0.00851853/step Wall: 62491.3, 0.00851853/step, 0.352572 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49851000 1844.8062 10338.6742 6800.4446 77.1834 -67875.4838 -709.1394 0.0000 0.0000 21967.0383 -27556.4765 310.4753 -49523.5148 -27395.1934 308.6212 43.5203 54.2094 310018.7658 5.0200 4.6431 LDB: ============= START OF LOAD BALANCING ============== 62494.1 LDB: ============== END OF LOAD BALANCING =============== 62494.1 LDB: =============== DONE WITH MIGRATION ================ 62494.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62494.4 LDB: Largest compute 140 load 0.042505 is 14.2% of average load 0.300245 LDB: Average compute 0.010267 is 3.4% of average load 0.300245 LDB: TIME 62494.4 LOAD: AVG 0.300245 MAX 0.324937 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62494.4 LOAD: AVG 0.300245 MAX 0.324937 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62494.4 LOAD: AVG 0.300245 MAX 0.316674 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62494.4 LDB: =============== DONE WITH MIGRATION ================ 62494.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49851500 -428.325 111.977 221.367 111.977 -75.1721 29.3235 221.367 29.3235 7.62903 GPRESSURE: 49851500 -342.396 61.2954 168.372 214.735 -107.776 -159.95 270.027 215.95 -14.5694 PRESSAVG: 49851500 -24.1063 -15.8364 -44.0505 -15.8364 19.2715 -124.067 -44.0505 -124.067 12.7685 GPRESSAVG: 49851500 -23.771 -15.8015 -45.4553 -14.75 18.3859 -124.305 -45.2801 -122.582 12.3302 TIMING: 49851500 CPU: 62495.5, 0.00842973/step Wall: 62495.5, 0.00842973/step, 0.347727 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49851500 1845.2476 10281.4005 6822.8686 92.2501 -67684.9502 -855.2868 0.0000 0.0000 22207.8826 -27290.5876 313.8793 -49498.4702 -27109.9662 310.3525 -165.2892 -154.9135 309810.4319 2.6446 2.3150 PRESSURE: 49852000 -227.674 -3.97052 385.157 -3.97052 287.151 82.5471 385.157 82.5471 197.711 GPRESSURE: 49852000 -113.292 -48.017 246.899 -57.8152 140.438 143 322.726 6.77074 256.918 PRESSAVG: 49852000 47.0604 -20.5796 -12.7702 -20.5796 -47.4597 -4.34711 -12.7702 -4.34711 7.71276 GPRESSAVG: 49852000 49.1063 -20.982 -13.5748 -21.0725 -47.5971 -1.79398 -13.4959 -5.1214 6.98325 TIMING: 49852000 CPU: 62499.7, 0.00838599/step Wall: 62499.7, 0.00838599/step, 0.344757 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49852000 1879.1468 10356.5715 6832.0965 76.1187 -67717.2846 -492.2910 0.0000 0.0000 21849.0664 -27216.5757 308.8079 -49065.6421 -27046.7319 311.3713 85.7291 94.6879 312175.3221 2.4378 2.8308 PRESSURE: 49852500 334.597 -18.2271 221.431 -18.2271 -181.448 267.359 221.431 267.359 -81.7752 GPRESSURE: 49852500 407.56 -7.34259 401.953 66.0592 -234.704 433.091 128.229 154.56 -14.9937 PRESSAVG: 49852500 -9.1231 59.5685 19.3336 59.5685 -38.425 41.6981 19.3336 41.6981 -13.6152 GPRESSAVG: 49852500 -7.69204 59.5136 19.7772 61.0295 -41.0509 42.1733 21.6843 42.3737 -13.452 TIMING: 49852500 CPU: 62503.9, 0.00845126/step Wall: 62503.9, 0.00845126/step, 0.346267 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49852500 1882.6143 10425.8801 6812.3488 75.8330 -67835.6842 -568.5530 0.0000 0.0000 22012.1859 -27195.3750 311.1134 -49207.5609 -27020.9486 310.7239 23.7914 52.6208 310760.8081 -20.3877 -20.7317 LDB: ============= START OF LOAD BALANCING ============== 62507.6 LDB: ============== END OF LOAD BALANCING =============== 62507.6 LDB: =============== DONE WITH MIGRATION ================ 62507.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62507.9 LDB: Largest compute 586 load 0.042059 is 14.1% of average load 0.299266 LDB: Average compute 0.010219 is 3.4% of average load 0.299266 LDB: TIME 62507.9 LOAD: AVG 0.299266 MAX 0.327126 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62507.9 LOAD: AVG 0.299266 MAX 0.327126 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62507.9 LOAD: AVG 0.299266 MAX 0.315299 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62507.9 LDB: =============== DONE WITH MIGRATION ================ 62507.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49853000 -67.1211 -474.355 508.699 -474.355 186.14 146.221 508.699 146.221 -101.439 GPRESSURE: 49853000 -93.7105 -431.119 258.942 -438.629 261.677 47.2137 403.375 -16.5041 -159.631 PRESSAVG: 49853000 62.0329 12.7183 -49.1359 12.7183 -27.813 -76.0496 -49.1359 -76.0496 29.7152 GPRESSAVG: 49853000 61.3208 11.7068 -50.2512 12.5936 -25.8491 -76.6327 -49.6344 -75.2269 29.2932 TIMING: 49853000 CPU: 62508.1, 0.00845159/step Wall: 62508.1, 0.00845159/step, 0.345106 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49853000 1919.5790 10402.0433 6781.2995 75.5704 -67900.9705 -404.7602 0.0000 0.0000 21908.5825 -27218.6561 309.6491 -49127.2386 -27052.7691 310.7495 5.8601 2.7787 311520.9207 21.3117 21.5883 PRESSURE: 49853500 304.507 -392.365 -444.538 -392.365 165.38 234.747 -444.538 234.747 -122.021 GPRESSURE: 49853500 331.207 -369.145 -405.193 -147.092 251.159 136.933 -526.873 81.8057 -157.291 PRESSAVG: 49853500 55.95 -14.7124 4.1379 -14.7124 -30.2569 -1.00697 4.1379 -1.00697 20.8131 GPRESSAVG: 49853500 55.4013 -14.036 2.97977 -13.2326 -31.7488 -1.81692 4.07099 -0.14716 19.8867 TIMING: 49853500 CPU: 62512.3, 0.00840875/step Wall: 62512.3, 0.00840875/step, 0.342189 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49853500 1897.7582 10537.0547 6813.6414 85.0496 -67797.1180 -586.8711 0.0000 0.0000 21941.7676 -27108.7177 310.1181 -49050.4852 -26944.0087 311.0253 115.9556 141.6919 312889.7453 15.5021 14.5131 PRESSURE: 49854000 438.174 48.4916 -83.1159 48.4916 651.373 -146.091 -83.1159 -146.091 39.6761 GPRESSURE: 49854000 397.1 97.7648 -128.818 213.618 524.231 -168.828 161.944 -279.928 276.005 PRESSAVG: 49854000 46.4298 62.9671 -33.1565 62.9671 -61.6244 -35.1626 -33.1565 -35.1626 29.3137 GPRESSAVG: 49854000 44.988 61.0997 -35.2303 63.8938 -59.3741 -36.65 -32.0714 -35.147 29.1208 TIMING: 49854000 CPU: 62516.6, 0.00851684/step Wall: 62516.6, 0.00851684/step, 0.345405 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49854000 1783.0029 10453.9378 6866.1364 80.8068 -67859.7995 -625.7233 0.0000 0.0000 21901.4450 -27400.1940 309.5482 -49301.6389 -27227.8322 309.4925 376.4075 399.1120 310616.9115 4.7063 4.9116 LDB: ============= START OF LOAD BALANCING ============== 62521.2 LDB: ============== END OF LOAD BALANCING =============== 62521.2 LDB: =============== DONE WITH MIGRATION ================ 62521.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62521.5 LDB: Largest compute 89 load 0.042398 is 14.1% of average load 0.300938 LDB: Average compute 0.010281 is 3.4% of average load 0.300938 LDB: TIME 62521.5 LOAD: AVG 0.300938 MAX 0.326692 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62521.5 LOAD: AVG 0.300938 MAX 0.326692 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62521.5 LOAD: AVG 0.300938 MAX 0.317148 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62521.5 LDB: =============== DONE WITH MIGRATION ================ 62521.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49854500 152.455 54.6588 -3.20141 54.6588 460.068 241.621 -3.20141 241.621 -270.108 GPRESSURE: 49854500 148.36 90.2732 195.294 125.52 568.383 252.676 35.3406 293.865 -252.908 PRESSAVG: 49854500 -21.5506 42.0359 13.3966 42.0359 46.9234 25.8089 13.3966 25.8089 4.13224 GPRESSAVG: 49854500 -19.2845 42.8956 14.0984 44.4216 45.3603 25.6777 12.248 22.7768 1.96458 TIMING: 49854500 CPU: 62520.9, 0.00859469/step Wall: 62520.9, 0.00859469/step, 0.347369 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49854500 1860.6713 10345.2598 6901.2184 82.9670 -67971.1907 -580.2338 0.0000 0.0000 21760.9696 -27600.3382 307.5628 -49361.3078 -27441.0287 309.7182 114.1383 154.6115 310529.9455 9.8350 9.3468 WRITING COORDINATES TO DCD FILE AT STEP 49855000 WRITING COORDINATES TO RESTART FILE AT STEP 49855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49855000 34.8514 317.946 112.676 317.946 188.199 -235.589 112.676 -235.589 -37.5144 GPRESSURE: 49855000 128.665 188.201 -101.025 157.169 259.511 -282.332 -9.39435 14.5782 -136.147 PRESSAVG: 49855000 -43.9157 37.8952 22.3784 37.8952 77.3937 -29.1955 22.3784 -29.1955 -20.4574 GPRESSAVG: 49855000 -44.2036 35.2997 23.7451 37.6165 77.9356 -30.4553 21.0284 -28.7551 -20.2509 TIMING: 49855000 CPU: 62525.1, 0.00846359/step Wall: 62525.1, 0.0084636/step, 0.340895 hours remaining, 3894.156250 MB of memory 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 1901.9451 10459.6686 6839.5678 92.4758 -68176.7262 -450.1740 0.0000 0.0000 22119.0227 -27214.2201 312.6234 -49333.2428 -27037.7567 310.0280 61.8454 84.0095 310389.4323 4.3402 4.4937 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49855000 PRESSURE: 49855500 424.849 -101.076 -145.593 -101.076 -285.14 -192.073 -145.593 -192.073 -140.02 GPRESSURE: 49855500 331.604 -33.2098 -165.796 -146.803 -293.147 -9.56807 -180.864 -89.5011 17.7524 PRESSAVG: 49855500 -24.7652 89.7699 10.5271 89.7699 23.6937 -47.8632 10.5271 -47.8632 -11.0517 GPRESSAVG: 49855500 -24.3262 86.6547 10.5716 87.6216 22.7373 -47.7102 8.38109 -51.1963 -10.7218 TIMING: 49855500 CPU: 62529.3, 0.00837377/step Wall: 62529.3, 0.00837377/step, 0.336114 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49855500 1910.2264 10382.9502 6838.5687 77.6919 -68079.1836 -564.6458 0.0000 0.0000 22052.8150 -27381.5771 311.6876 -49434.3921 -27215.5124 310.7771 -0.1038 18.7364 310133.5242 -4.0411 -4.1036 LDB: ============= START OF LOAD BALANCING ============== 62534.6 LDB: ============== END OF LOAD BALANCING =============== 62534.6 LDB: =============== DONE WITH MIGRATION ================ 62534.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62535 LDB: Largest compute 3258 load 0.041831 is 14.0% of average load 0.299749 LDB: Average compute 0.010261 is 3.4% of average load 0.299749 LDB: TIME 62535 LOAD: AVG 0.299749 MAX 0.324727 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62535 LOAD: AVG 0.299749 MAX 0.324727 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62535 LOAD: AVG 0.299749 MAX 0.31614 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62535 LDB: =============== DONE WITH MIGRATION ================ 62535 Info: useSync: 1 useProxySync: 0 PRESSURE: 49856000 200.03 18.7802 17.1351 18.7802 102.772 4.82179 17.1351 4.82179 751.548 GPRESSURE: 49856000 315.51 45.9562 130.221 -142.167 180.217 -89.0964 -101.526 -146.17 627.177 PRESSAVG: 49856000 10.6803 44.4039 -32.9771 44.4039 -15.986 -55.1017 -32.9771 -55.1017 19.8227 GPRESSAVG: 49856000 11.5921 45.6538 -32.6501 44.7309 -15.7199 -58.2335 -33.8292 -52.9023 18.6881 TIMING: 49856000 CPU: 62533.5, 0.00843083/step Wall: 62533.5, 0.00843083/step, 0.337233 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49856000 1806.5781 10348.8412 6815.4250 85.3794 -67881.8314 -614.6212 0.0000 0.0000 22144.4605 -27295.7685 312.9829 -49440.2289 -27125.9561 310.3498 351.4502 374.3014 310812.7880 4.8390 4.8534 PRESSURE: 49856500 -97.6915 -101.956 -91.0434 -101.956 121.683 -114.615 -91.0434 -114.615 -63.4619 GPRESSURE: 49856500 -181.832 -49.1628 7.87607 -181.856 340.161 -185.237 -42.8349 -144.139 -93.2201 PRESSAVG: 49856500 -43.6628 32.655 -0.463352 32.655 20.318 -111.174 -0.463352 -111.174 -6.52848 GPRESSAVG: 49856500 -44.0191 30.4441 0.0973265 33.6548 21.7651 -111.002 2.07591 -113.062 -5.80638 TIMING: 49856500 CPU: 62537.7, 0.00841676/step Wall: 62537.7, 0.00841676/step, 0.335501 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49856500 1897.8545 10262.7596 6854.9431 90.1359 -67747.1218 -702.5432 0.0000 0.0000 21933.0862 -27410.8857 309.9954 -49343.9718 -27236.4435 309.1784 -13.1569 21.7029 311320.6597 -9.9578 -9.3535 PRESSURE: 49857000 364.955 71.7138 41.1818 71.7138 -125.18 25.1996 41.1818 25.1996 122.799 GPRESSURE: 49857000 451.965 51.1806 -175.823 28.9602 -70.4032 82.1315 8.33995 61.7902 10.2878 PRESSAVG: 49857000 43.8454 30.3108 5.40448 30.3108 -58.4322 20.0028 5.40448 20.0028 -35.5823 GPRESSAVG: 49857000 42.1678 31.396 4.72533 29.4971 -58.8602 20.4613 4.49414 21.9935 -36.3996 TIMING: 49857000 CPU: 62542, 0.00841081/step Wall: 62542, 0.00841081/step, 0.334096 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49857000 1839.5946 10491.4399 6855.2457 84.7304 -67843.7297 -528.9849 0.0000 0.0000 21850.8186 -27250.8853 308.8327 -49101.7040 -27083.1356 310.3421 120.8579 130.6166 311494.8953 -16.7230 -17.6974 PRESSURE: 49857500 -528.352 -606.331 -57.57 -606.331 -279.699 184.924 -57.57 184.924 -482.38 GPRESSURE: 49857500 -434.594 -424.56 -116.677 -821.787 -324.213 169.87 -67.4396 -49.7184 -453.843 PRESSAVG: 49857500 24.1103 48.9202 13.1072 48.9202 9.65335 -33.8489 13.1072 -33.8489 -9.65076 GPRESSAVG: 49857500 23.5572 48.417 10.9119 47.6142 10.153 -30.6297 13.5036 -33.5886 -9.69558 TIMING: 49857500 CPU: 62546.2, 0.00844748/step Wall: 62546.2, 0.00844748/step, 0.334379 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49857500 1926.2234 10204.7769 6866.0840 75.0230 -67866.2186 -631.6464 0.0000 0.0000 21985.5127 -27440.2449 310.7364 -49425.7576 -27256.8146 309.2512 -430.1439 -404.2166 311352.9403 8.0376 8.0049 LDB: ============= START OF LOAD BALANCING ============== 62548.1 LDB: ============== END OF LOAD BALANCING =============== 62548.1 LDB: =============== DONE WITH MIGRATION ================ 62548.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62548.5 LDB: Largest compute 1414 load 0.042609 is 14.3% of average load 0.298902 LDB: Average compute 0.010230 is 3.4% of average load 0.298902 LDB: TIME 62548.5 LOAD: AVG 0.298902 MAX 0.331609 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62548.5 LOAD: AVG 0.298902 MAX 0.331609 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62548.5 LOAD: AVG 0.298902 MAX 0.314644 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62548.5 LDB: =============== DONE WITH MIGRATION ================ 62548.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49858000 230.638 284.39 166.985 284.39 213.726 -168.424 166.985 -168.424 -422.233 GPRESSURE: 49858000 289.129 142.594 53.2882 8.89139 197.762 -62.3159 -104.932 -365.582 -439.236 PRESSAVG: 49858000 -8.74972 79.3952 -0.0120066 79.3952 -16.6358 -18.1998 -0.0120066 -18.1998 19.7875 GPRESSAVG: 49858000 -9.18052 79.6265 1.37505 76.292 -14.8964 -19.1168 -1.65376 -17.8907 16.8297 TIMING: 49858000 CPU: 62550.4, 0.00843678/step Wall: 62550.4, 0.00843679/step, 0.332784 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49858000 1870.6791 10361.8993 6903.2769 76.4395 -67842.4248 -638.2198 0.0000 0.0000 21893.0631 -27375.2867 309.4297 -49268.3498 -27197.6760 310.1727 7.3769 15.8851 310826.3662 -1.8660 -2.4157 PRESSURE: 49858500 -87.6309 -337.771 260.151 -337.771 -803.283 -107.132 260.151 -107.132 -451.051 GPRESSURE: 49858500 -167.372 -304.779 188.775 -597.5 -728.758 -200.555 218.936 -104.869 -393.304 PRESSAVG: 49858500 1.34068 37.611 13.0329 37.611 2.25418 -39.8784 13.0329 -39.8784 -16.9301 GPRESSAVG: 49858500 2.38659 36.504 13.3573 39.0413 -0.172366 -38.7763 12.9616 -40.8897 -19.3337 TIMING: 49858500 CPU: 62554.6, 0.00842599/step Wall: 62554.6, 0.00842599/step, 0.331188 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49858500 1857.1811 10338.9776 6862.3671 86.2058 -67909.1061 -642.0794 0.0000 0.0000 21705.2133 -27701.2406 306.7747 -49406.4539 -27533.8656 309.9395 -447.3219 -429.8112 311647.0245 -4.4451 -5.7065 PRESSURE: 49859000 305.737 15.3465 37.9256 15.3465 318.369 337.362 37.9256 337.362 -118.593 GPRESSURE: 49859000 238.126 -135.823 -77.7712 191.34 286.072 424.715 178.439 187.239 -26.2802 PRESSAVG: 49859000 77.8511 84.7681 46.0405 84.7681 -57.7261 -7.75257 46.0405 -7.75257 3.39861 GPRESSAVG: 49859000 77.2244 84.1112 44.9516 87.0205 -57.3525 -7.10911 45.3196 -10.7234 5.08635 TIMING: 49859000 CPU: 62558.9, 0.00852739/step Wall: 62558.9, 0.0085274/step, 0.33399 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49859000 1846.1044 10316.1786 6862.0834 81.1929 -68035.3065 -477.7498 0.0000 0.0000 21838.4720 -27569.0249 308.6581 -49407.4969 -27391.3581 308.4412 168.5043 165.9724 309896.0755 7.8412 8.3194 LDB: ============= START OF LOAD BALANCING ============== 62561.7 LDB: ============== END OF LOAD BALANCING =============== 62561.7 LDB: =============== DONE WITH MIGRATION ================ 62561.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62562 LDB: Largest compute 1150 load 0.041979 is 14.0% of average load 0.299998 LDB: Average compute 0.010262 is 3.4% of average load 0.299998 LDB: TIME 62562 LOAD: AVG 0.299998 MAX 0.325952 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62562 LOAD: AVG 0.299998 MAX 0.325952 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62562 LOAD: AVG 0.299998 MAX 0.316407 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62562 LDB: =============== DONE WITH MIGRATION ================ 62562 Info: useSync: 1 useProxySync: 0 PRESSURE: 49859500 41.482 204.994 266.821 204.994 870.689 184.934 266.821 184.934 707.005 GPRESSURE: 49859500 85.3447 296.671 323.264 139.063 948.644 238.829 264.209 233.423 672.746 PRESSAVG: 49859500 26.8572 64.5366 15.0072 64.5366 10.4531 -40.9213 15.0072 -40.9213 2.46624 GPRESSAVG: 49859500 29.703 66.7493 14.939 63.6986 8.97998 -40.5997 11.5431 -40.3972 2.76599 TIMING: 49859500 CPU: 62563.1, 0.00844227/step Wall: 62563.1, 0.00844227/step, 0.329483 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49859500 1865.7385 10330.0692 6840.3472 94.5264 -68002.5411 -356.8180 0.0000 0.0000 21700.6044 -27528.0735 306.7096 -49228.6778 -27355.7194 308.9177 539.7252 568.9115 311241.2882 13.2588 13.8163 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 296.63 -205.01 -103.886 -205.01 -352.946 342.465 -103.886 342.465 -39.2599 GPRESSURE: 49860000 179.697 -155.425 -63.0009 -78.9037 -285.457 278.064 -74.5121 467.98 46.5751 PRESSAVG: 49860000 20.9951 45.7909 -0.797087 45.7909 -38.2437 1.0029 -0.797087 1.0029 20.0846 GPRESSAVG: 49860000 20.2209 45.2779 1.21496 45.2989 -39.7079 0.787893 -1.3821 3.20669 21.0753 TIMING: 49860000 CPU: 62567.3, 0.0084325/step Wall: 62567.3, 0.0084325/step, 0.327931 hours remaining, 3894.156250 MB of memory 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 1882.0453 10332.3440 6840.8979 90.5558 -67986.6243 -510.4180 0.0000 0.0000 21718.2829 -27632.9164 306.9594 -49351.1993 -27469.0813 308.8681 -31.8584 -19.7285 311748.5536 0.9453 0.5294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49860000 PRESSURE: 49860500 45.6474 -54.7721 56.7308 -54.7721 -246.944 -218.603 56.7308 -218.603 394.457 GPRESSURE: 49860500 140.248 -97.4119 23.4288 -44.3947 -151.496 -59.9488 76.9278 -177.844 203.086 PRESSAVG: 49860500 -2.97282 86.6859 -23.6021 86.6859 25.8561 19.5408 -23.6021 19.5408 -1.18781 GPRESSAVG: 49860500 -3.94609 86.4948 -23.8722 86.5362 25.1206 18.02 -22.775 18.7984 -1.63021 TIMING: 49860500 CPU: 62571.5, 0.00845706/step Wall: 62571.5, 0.00845706/step, 0.327711 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49860500 1869.5331 10378.8451 6823.9989 86.3020 -68055.4696 -469.9332 0.0000 0.0000 21777.2489 -27589.4747 307.7928 -49366.7237 -27417.7052 308.5529 64.3867 63.9460 310736.6844 7.2318 6.5148 LDB: ============= START OF LOAD BALANCING ============== 62575.2 LDB: ============== END OF LOAD BALANCING =============== 62575.2 LDB: =============== DONE WITH MIGRATION ================ 62575.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62575.5 LDB: Largest compute 89 load 0.043353 is 14.5% of average load 0.299299 LDB: Average compute 0.010236 is 3.4% of average load 0.299299 LDB: TIME 62575.5 LOAD: AVG 0.299299 MAX 0.327437 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62575.5 LOAD: AVG 0.299299 MAX 0.327437 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62575.5 LOAD: AVG 0.299299 MAX 0.315648 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62575.6 LDB: =============== DONE WITH MIGRATION ================ 62575.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49861000 -272.948 -289.385 -52.5859 -289.385 -118.356 162.387 -52.5859 162.387 514.095 GPRESSURE: 49861000 -122.093 -283.293 -232.236 -525.449 -291.336 202.542 139.031 131.06 557.463 PRESSAVG: 49861000 -33.9179 16.1835 28.8847 16.1835 21.2296 -89.2645 28.8847 -89.2645 5.99039 GPRESSAVG: 49861000 -31.9293 14.6381 28.8692 17.3728 20.9559 -86.0715 30.7139 -88.8011 7.82387 TIMING: 49861000 CPU: 62575.8, 0.0084614/step Wall: 62575.8, 0.0084614/step, 0.326704 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49861000 1862.5220 10330.4303 6892.7139 79.8288 -67793.6877 -637.5860 0.0000 0.0000 21843.6158 -27422.1628 308.7308 -49265.7786 -27257.2682 308.7878 40.9304 48.0110 311528.6603 -2.2326 -1.0498 PRESSURE: 49861500 4.22512 61.3381 -164.609 61.3381 909.277 -254.341 -164.609 -254.341 126.929 GPRESSURE: 49861500 3.08382 3.74081 -172.233 -54.7767 988.739 -185.693 82.3132 -458.129 76.4532 PRESSAVG: 49861500 -10.5809 -6.11885 -44.1327 -6.11885 -2.50654 7.7694 -44.1327 7.7694 17.038 GPRESSAVG: 49861500 -9.1844 -6.76283 -43.4496 -5.40736 -2.45042 6.14494 -41.3526 7.08509 16.9706 TIMING: 49861500 CPU: 62580, 0.00838637/step Wall: 62580, 0.00838637/step, 0.322642 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49861500 1918.3035 10367.3430 6823.3423 86.9211 -67995.4354 -505.5972 0.0000 0.0000 21977.7359 -27327.3869 310.6265 -49305.1227 -27154.5582 310.0729 346.8102 356.0920 310486.5070 1.3168 1.7786 PRESSURE: 49862000 -165.086 313.06 130.179 313.06 66.9063 102.013 130.179 102.013 -273.926 GPRESSURE: 49862000 -31.5643 267.408 205.857 336.389 44.3337 128.025 56.4329 117.787 -317.469 PRESSAVG: 49862000 47.4738 -2.21769 -86.4067 -2.21769 28.4576 -24.3853 -86.4067 -24.3853 0.311447 GPRESSAVG: 49862000 47.2862 -2.7576 -86.1023 -0.233681 29.6415 -23.0654 -89.3599 -23.771 0.565214 TIMING: 49862000 CPU: 62584.2, 0.00840544/step Wall: 62584.2, 0.00840544/step, 0.322209 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49862000 1831.9351 10422.1462 6757.0769 86.1293 -67912.3503 -643.7062 0.0000 0.0000 21939.5609 -27519.2079 310.0869 -49458.7689 -27351.6129 308.9075 -124.0352 -101.5664 310997.3664 25.4143 25.8310 LDB: ============= START OF LOAD BALANCING ============== 62588.6 LDB: ============== END OF LOAD BALANCING =============== 62588.6 LDB: =============== DONE WITH MIGRATION ================ 62588.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62589 LDB: Largest compute 89 load 0.043433 is 14.6% of average load 0.298219 LDB: Average compute 0.010230 is 3.4% of average load 0.298219 LDB: TIME 62589 LOAD: AVG 0.298219 MAX 0.32304 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62589 LOAD: AVG 0.298219 MAX 0.32304 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62589 LOAD: AVG 0.298219 MAX 0.314209 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62589 LDB: =============== DONE WITH MIGRATION ================ 62589 Info: useSync: 1 useProxySync: 0 PRESSURE: 49862500 -462.304 -595.371 164.551 -595.371 -389.225 -152.517 164.551 -152.517 -287.871 GPRESSURE: 49862500 -322.399 -502.076 -49.7734 -645.611 -401.85 -127.904 -142.968 -3.64673 -375.536 PRESSAVG: 49862500 -9.6276 1.07701 -74.8035 1.07701 7.48562 51.8302 -74.8035 51.8302 -30.8133 GPRESSAVG: 49862500 -10.9696 -0.380133 -75.5101 1.19118 8.30921 52.6187 -76.4867 50.9333 -32.9266 TIMING: 49862500 CPU: 62588.4, 0.00840933/step Wall: 62588.4, 0.00840933/step, 0.32119 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49862500 1875.5339 10293.4111 6763.5062 81.6738 -67819.7975 -503.1252 0.0000 0.0000 21900.4753 -27408.3224 309.5345 -49308.7977 -27238.7046 309.2433 -379.8003 -366.5953 311940.5129 -10.9851 -11.8623 PRESSURE: 49863000 -356.149 -47.9971 -222.478 -47.9971 263.957 -74.0162 -222.478 -74.0162 371.894 GPRESSURE: 49863000 -142.522 -128.638 -141.16 -87.1696 123.639 -45.0808 -215.826 -188.931 327.955 PRESSAVG: 49863000 3.7768 15.7121 -61.1401 15.7121 49.7799 40.2481 -61.1401 40.2481 8.86377 GPRESSAVG: 49863000 3.11845 15.0196 -60.4757 15.6886 49.9289 40.3593 -61.4583 41.0273 9.64743 TIMING: 49863000 CPU: 62592.6, 0.00853124/step Wall: 62592.6, 0.00853124/step, 0.324661 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49863000 1891.3892 10320.6273 6825.0651 85.1420 -68013.4613 -486.0536 0.0000 0.0000 21928.2782 -27449.0131 309.9274 -49377.2912 -27273.4160 309.8753 93.2341 103.0238 310481.0391 20.8068 20.8983 PRESSURE: 49863500 -228.759 190.122 -176.994 190.122 183.02 -115.313 -176.994 -115.313 -266.215 GPRESSURE: 49863500 -234.047 273.482 -290.685 -0.381437 262.406 26.4467 -328.546 -149.576 -243.553 PRESSAVG: 49863500 -18.6401 12.5746 4.8881 12.5746 38.7653 6.95736 4.8881 6.95736 20.8547 GPRESSAVG: 49863500 -20.1686 12.0337 4.97265 12.3559 36.7727 7.93312 5.47963 9.07668 23.0535 TIMING: 49863500 CPU: 62596.9, 0.00848873/step Wall: 62596.9, 0.00848873/step, 0.321864 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49863500 1861.7545 10251.2783 6769.2543 90.1139 -67696.7827 -665.9863 0.0000 0.0000 21891.3026 -27499.0654 309.4048 -49390.3681 -27324.1902 309.1479 -103.9845 -71.7313 310750.3276 13.6600 13.2192 LDB: ============= START OF LOAD BALANCING ============== 62602.2 LDB: ============== END OF LOAD BALANCING =============== 62602.2 LDB: =============== DONE WITH MIGRATION ================ 62602.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62602.6 LDB: Largest compute 89 load 0.042435 is 14.2% of average load 0.299057 LDB: Average compute 0.010238 is 3.4% of average load 0.299057 LDB: TIME 62602.6 LOAD: AVG 0.299057 MAX 0.324831 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62602.6 LOAD: AVG 0.299057 MAX 0.324831 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62602.6 LOAD: AVG 0.299057 MAX 0.31538 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62602.6 LDB: =============== DONE WITH MIGRATION ================ 62602.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49864000 -269.294 -407.608 -138.252 -407.608 -195.809 -200.444 -138.252 -200.444 -297.486 GPRESSURE: 49864000 -172.154 -574.912 -8.53749 -405.909 -158.023 -159.188 -318.425 -4.50162 -388.664 PRESSAVG: 49864000 14.1775 32.6166 -42.1323 32.6166 22.7745 15.3529 -42.1323 15.3529 24.7959 GPRESSAVG: 49864000 13.8187 33.0237 -41.8323 32.6995 25.5644 14.9328 -39.7876 14.1782 25.149 TIMING: 49864000 CPU: 62601.1, 0.00850228/step Wall: 62601.1, 0.00850228/step, 0.321197 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49864000 1842.5445 10370.6731 6847.9377 71.8399 -67731.9717 -627.5130 0.0000 0.0000 21923.8942 -27302.5952 309.8655 -49226.4894 -27133.1538 309.2141 -254.1962 -239.6140 310788.8368 20.5826 21.5107 PRESSURE: 49864500 -257.904 -277.188 130.96 -277.188 -28.3658 31.9782 130.96 31.9782 -82.9172 GPRESSURE: 49864500 -6.70747 -112.803 93.4536 -110.284 -179.153 22.0412 -57.1015 28.5595 -129.718 PRESSAVG: 49864500 43.4262 -0.416814 -99.2079 -0.416814 -46.0223 -69.653 -99.2079 -69.653 30.329 GPRESSAVG: 49864500 43.2671 -1.36776 -99.0258 -2.52555 -47.4011 -69.6651 -100.899 -67.9369 31.2223 TIMING: 49864500 CPU: 62605.4, 0.00848047/step Wall: 62605.4, 0.00848047/step, 0.319195 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49864500 1806.0909 10381.1079 6826.5360 80.3471 -67531.0622 -736.2432 0.0000 0.0000 21817.0614 -27356.1621 308.3555 -49173.2235 -27198.6002 309.7870 -123.0623 -105.1930 311659.8226 9.2443 9.0294 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 -208.076 -284.254 228.167 -284.254 -824.14 0.592789 228.167 0.592789 9.21288 GPRESSURE: 49865000 -135.069 -526.412 196.381 -135.573 -889.914 92.4015 350.496 -26.6715 102.749 PRESSAVG: 49865000 33.2492 35.3561 7.3202 35.3561 -3.52915 -44.452 7.3202 -44.452 6.11877 GPRESSAVG: 49865000 32.9331 34.7624 7.9571 36.5648 -5.51292 -46.4338 6.86657 -43.8548 8.2571 TIMING: 49865000 CPU: 62609.6, 0.00851879/step Wall: 62609.6, 0.00851879/step, 0.319455 hours remaining, 3894.156250 MB of memory 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 1839.6083 10267.9993 6906.1181 82.0442 -67799.0282 -624.3353 0.0000 0.0000 21806.1362 -27521.4574 308.2011 -49327.5936 -27348.2901 309.6791 -341.0009 -307.4113 312473.4910 11.9463 11.8924 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49865000 PRESSURE: 49865500 -475.471 21.8062 109.276 21.8062 94.9173 97.6368 109.276 97.6368 184.084 GPRESSURE: 49865500 -483.26 167.281 315.287 42.1114 131.469 -17.6121 104.806 280.03 257.808 PRESSAVG: 49865500 72.2251 28.7525 18.4047 28.7525 5.83218 -10.8302 18.4047 -10.8302 22.7604 GPRESSAVG: 49865500 72.3757 31.1752 17.7376 30.36 5.94445 -11.7792 18.9658 -11.17 24.1516 TIMING: 49865500 CPU: 62613.9, 0.00854341/step Wall: 62613.9, 0.00854341/step, 0.319191 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49865500 1897.4367 10299.7854 6852.8503 71.3651 -67765.4183 -580.4595 0.0000 0.0000 21999.6836 -27224.7569 310.9367 -49224.4405 -27050.5394 309.1599 -65.4901 -31.3278 310284.0462 33.6059 34.1573 LDB: ============= START OF LOAD BALANCING ============== 62615.9 LDB: ============== END OF LOAD BALANCING =============== 62615.9 LDB: =============== DONE WITH MIGRATION ================ 62615.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62616.2 LDB: Largest compute 103 load 0.043486 is 14.5% of average load 0.299566 LDB: Average compute 0.010262 is 3.4% of average load 0.299566 LDB: TIME 62616.2 LOAD: AVG 0.299566 MAX 0.329656 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62616.2 LOAD: AVG 0.299566 MAX 0.329656 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62616.2 LOAD: AVG 0.299566 MAX 0.315449 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62616.2 LDB: =============== DONE WITH MIGRATION ================ 62616.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49866000 16.366 -379.727 -65.1082 -379.727 -209.914 39.7928 -65.1082 39.7928 -348.227 GPRESSURE: 49866000 -56.892 -319.139 -98.9396 -338.728 -76.1798 147.635 -2.32102 151.607 -368.752 PRESSAVG: 49866000 -76.3664 56.7378 81.1287 56.7378 28.7954 12.4589 81.1287 12.4589 28.497 GPRESSAVG: 49866000 -75.9346 56.7679 81.6751 53.6507 28.858 14.832 79.2715 11.7341 28.4183 TIMING: 49866000 CPU: 62618.1, 0.00843931/step Wall: 62618.1, 0.00843931/step, 0.31413 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49866000 1943.0104 10239.7073 6849.6100 87.5015 -68037.9944 -198.7663 0.0000 0.0000 21874.9056 -27242.0260 309.1731 -49116.9316 -27075.8617 310.7527 -180.5916 -167.2747 312188.9264 -6.3580 -6.2194 PRESSURE: 49866500 770.538 -282.71 -189.66 -282.71 750.097 -246.859 -189.66 -246.859 504.756 GPRESSURE: 49866500 662.142 -241.596 -216.719 -87.7217 836.164 -129.191 101.199 -69.0488 574.119 PRESSAVG: 49866500 16.2308 38.4323 -6.12524 38.4323 4.46264 -41.6608 -6.12524 -41.6608 -7.96583 GPRESSAVG: 49866500 17.4262 38.8389 -7.60923 39.9479 5.93912 -41.7312 -6.1197 -39.1611 -7.35377 TIMING: 49866500 CPU: 62622.3, 0.00842111/step Wall: 62622.3, 0.00842111/step, 0.312283 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49866500 1809.3048 10380.3940 6873.4904 99.4648 -67801.0905 -422.5896 0.0000 0.0000 21726.4006 -27334.6255 307.0742 -49061.0261 -27163.8751 309.3830 675.1303 690.8084 310636.4921 4.2425 5.3372 PRESSURE: 49867000 -280.325 232.669 -282.551 232.669 28.6257 112.176 -282.551 112.176 140.961 GPRESSURE: 49867000 -310.169 30.4688 -226.594 315.753 47.4512 38.4741 -173.957 130.416 123.496 PRESSAVG: 49867000 25.8355 48.0786 15.7338 48.0786 48.6851 -23.2909 15.7338 -23.2909 5.81373 GPRESSAVG: 49867000 23.8265 46.7532 17.6676 49.0949 48.6784 -23.3167 12.5913 -23.626 5.19182 TIMING: 49867000 CPU: 62626.6, 0.00844572/step Wall: 62626.6, 0.00844572/step, 0.312023 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49867000 1910.7109 10427.3211 6868.0952 88.8328 -68141.4384 -553.4332 0.0000 0.0000 21710.9262 -27688.9855 306.8555 -49399.9117 -27511.3185 309.7327 -36.9125 -46.4073 309415.4656 26.7781 25.8989 LDB: ============= START OF LOAD BALANCING ============== 62629.4 LDB: ============== END OF LOAD BALANCING =============== 62629.4 LDB: =============== DONE WITH MIGRATION ================ 62629.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62629.7 LDB: Largest compute 1150 load 0.040993 is 13.7% of average load 0.299571 LDB: Average compute 0.010245 is 3.4% of average load 0.299571 LDB: TIME 62629.7 LOAD: AVG 0.299571 MAX 0.324575 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62629.7 LOAD: AVG 0.299571 MAX 0.324575 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62629.7 LOAD: AVG 0.299571 MAX 0.315583 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62629.7 LDB: =============== DONE WITH MIGRATION ================ 62629.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49867500 195.57 -164.443 60.5136 -164.443 -114.838 248.663 60.5136 248.663 709.213 GPRESSURE: 49867500 186.631 -0.997726 209.159 -122.265 61.7517 241.525 -42.3204 211.686 569.295 PRESSAVG: 49867500 6.53468 43.438 -23.5319 43.438 -24.9644 -25.9395 -23.5319 -25.9395 -3.88616 GPRESSAVG: 49867500 7.62908 44.8865 -23.3565 42.8329 -23.7716 -26.5739 -21.3075 -25.7461 -4.49453 TIMING: 49867500 CPU: 62630.8, 0.00844018/step Wall: 62630.8, 0.00844018/step, 0.310646 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49867500 1870.6352 10323.4149 6840.1309 77.5308 -67686.7316 -682.1726 0.0000 0.0000 21808.3394 -27448.8530 308.2323 -49257.1924 -27284.3573 308.5381 263.3152 272.5593 310590.0448 -7.4386 -6.8790 PRESSURE: 49868000 389.224 40.1292 -152.973 40.1292 378.843 145.117 -152.973 145.117 -159.537 GPRESSURE: 49868000 437.692 -161.992 -134.997 109.106 111.267 96.2888 -104.706 194.695 89.2574 PRESSAVG: 49868000 64.9867 -14.5821 49.7132 -14.5821 -16.5956 -40.162 49.7132 -40.162 23.5184 GPRESSAVG: 49868000 64.927 -13.5455 48.7731 -14.6204 -18.8758 -40.0213 51.5767 -41.1181 22.7518 TIMING: 49868000 CPU: 62635, 0.00844771/step Wall: 62635, 0.00844771/step, 0.309749 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49868000 1872.4264 10224.6068 6815.8547 79.4936 -68170.1035 -359.0302 0.0000 0.0000 21911.9436 -27624.8086 309.6966 -49536.7522 -27452.5218 309.3081 202.8433 212.7390 309901.6101 23.9698 22.9343 PRESSURE: 49868500 -473.901 -32.5579 95.5011 -32.5579 -255.32 -91.6098 95.5011 -91.6098 482.261 GPRESSURE: 49868500 -406.303 106.214 30.0387 69.0842 -339.44 -38.218 14.2355 -253.667 518.365 PRESSAVG: 49868500 33.1683 53.9587 56.7187 53.9587 -46.989 -27.445 56.7187 -27.445 3.05696 GPRESSAVG: 49868500 31.7557 56.5001 58.3817 54.5855 -46.9929 -27.6663 56.1361 -28.2112 3.31373 TIMING: 49868500 CPU: 62639.2, 0.0083832/step Wall: 62639.2, 0.0083832/step, 0.30622 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49868500 1854.4374 10352.7305 6808.1338 80.7317 -68081.6092 -396.1229 0.0000 0.0000 22060.2643 -27321.4343 311.7929 -49381.6986 -27155.6455 308.8055 -82.3202 -75.7926 310630.0627 -3.5879 -3.9745 LDB: ============= START OF LOAD BALANCING ============== 62642.8 LDB: ============== END OF LOAD BALANCING =============== 62642.8 LDB: =============== DONE WITH MIGRATION ================ 62642.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62643.2 LDB: Largest compute 1282 load 0.043411 is 14.5% of average load 0.298619 LDB: Average compute 0.010258 is 3.4% of average load 0.298619 LDB: TIME 62643.2 LOAD: AVG 0.298619 MAX 0.332646 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62643.2 LOAD: AVG 0.298619 MAX 0.332646 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62643.2 LOAD: AVG 0.298619 MAX 0.314738 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62643.2 LDB: =============== DONE WITH MIGRATION ================ 62643.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49869000 302.41 2.82327 113.145 2.82327 414.23 470.426 113.145 470.426 556.732 GPRESSURE: 49869000 329.914 -53.7406 165.576 15.8191 478.89 470.04 295.036 256.115 547.859 PRESSAVG: 49869000 11.9218 31.5942 16.2426 31.5942 3.92373 5.91038 16.2426 5.91038 5.37047 GPRESSAVG: 49869000 13.4539 32.8114 14.6034 28.3803 5.04144 5.44095 16.3044 5.92902 5.86667 TIMING: 49869000 CPU: 62643.4, 0.00845728/step Wall: 62643.4, 0.00845728/step, 0.307751 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49869000 1881.4223 10339.4082 6837.3311 87.4073 -67820.5341 -408.4165 0.0000 0.0000 22038.3534 -27045.0282 311.4832 -49083.3816 -26870.1754 311.3685 424.4574 452.2209 309664.8462 7.0720 8.1207 PRESSURE: 49869500 -399.808 -278.637 -293.835 -278.637 3.72547 -207.868 -293.835 -207.868 -81.946 GPRESSURE: 49869500 -343.366 -375.598 -74.5222 -231.624 -60.4548 -262.85 -369.23 -238.297 60.2562 PRESSAVG: 49869500 -31.129 -24.8632 40.7692 -24.8632 17.9652 68.9102 40.7692 68.9102 17.3413 GPRESSAVG: 49869500 -31.1905 -24.7096 39.1162 -23.5787 17.3712 68.941 39.3926 69.696 16.4937 TIMING: 49869500 CPU: 62647.7, 0.0084826/step Wall: 62647.7, 0.0084826/step, 0.307494 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49869500 1903.6425 10404.0331 6850.4549 100.0119 -67555.0622 -605.9923 0.0000 0.0000 21965.0259 -26937.8863 310.4468 -48902.9122 -26765.0435 311.9282 -159.3429 -114.5214 311429.4790 1.3925 0.8915 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 293.382 129.803 -479.281 129.803 -1098.22 287.582 -479.281 287.582 -332.525 GPRESSURE: 49870000 189.208 -40.382 -340.286 173.999 -890.892 251.092 -291.193 215.426 -350.676 PRESSAVG: 49870000 -6.90099 10.0527 40.5921 10.0527 -8.29755 47.9638 40.5921 47.9638 -8.52988 GPRESSAVG: 49870000 -6.8253 10.3632 39.3048 9.03035 -8.7784 48.2766 39.908 49.1842 -7.50016 TIMING: 49870000 CPU: 62651.9, 0.0085007/step Wall: 62651.9, 0.0085007/step, 0.30697 hours remaining, 3894.156250 MB of memory 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 1853.0025 10418.8767 6797.3742 80.7086 -67565.2902 -660.4410 0.0000 0.0000 22038.3870 -27037.3822 311.4837 -49075.7692 -26850.7528 312.6917 -379.1217 -350.7868 310988.9820 -7.9095 -7.7013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49870000 LDB: ============= START OF LOAD BALANCING ============== 62656.4 LDB: ============== END OF LOAD BALANCING =============== 62656.4 LDB: =============== DONE WITH MIGRATION ================ 62656.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62656.7 LDB: Largest compute 1150 load 0.047938 is 16.0% of average load 0.299937 LDB: Average compute 0.010244 is 3.4% of average load 0.299937 LDB: TIME 62656.8 LOAD: AVG 0.299937 MAX 0.321833 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62656.8 LOAD: AVG 0.299937 MAX 0.321833 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62656.8 LOAD: AVG 0.299937 MAX 0.316262 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62656.8 LDB: =============== DONE WITH MIGRATION ================ 62656.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49870500 -276.277 -360.547 -336.999 -360.547 193.967 -92.9753 -336.999 -92.9753 301.477 GPRESSURE: 49870500 -237.354 -452.061 -337.53 -267.674 227.343 -143.75 -461.287 -23.5838 300.819 PRESSAVG: 49870500 45.843 -33.5425 -40.8362 -33.5425 -7.90108 -24.0235 -40.8362 -24.0235 -17.0137 GPRESSAVG: 49870500 45.6616 -34.8864 -42.1771 -33.3322 -7.86138 -23.9571 -39.5387 -23.1742 -16.2697 TIMING: 49870500 CPU: 62656.1, 0.0084569/step Wall: 62656.1, 0.0084569/step, 0.304214 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49870500 1858.2101 10376.2674 6867.4654 85.8422 -67791.0910 -635.9487 0.0000 0.0000 21962.0482 -27277.2064 310.4047 -49239.2546 -27093.5428 311.6474 73.0556 96.9360 310131.9341 6.9761 7.1769 PRESSURE: 49871000 -571.322 -101.151 38.2073 -101.151 -70.1249 146.711 38.2073 146.711 -488.873 GPRESSURE: 49871000 -539.203 -77.0006 253.839 -250.575 -43.823 220.7 89.5131 -33.5978 -539.71 PRESSAVG: 49871000 7.85769 13.545 1.82515 13.545 -20.0828 -2.89702 1.82515 -2.89702 45.256 GPRESSAVG: 49871000 7.87035 16.4812 2.23958 12.1595 -19.067 -2.10466 1.1936 -5.77996 45.8303 TIMING: 49871000 CPU: 62660.4, 0.00843235/step Wall: 62660.4, 0.00843235/step, 0.302159 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49871000 1886.9531 10437.5399 6818.6302 93.5190 -67619.8916 -793.2427 0.0000 0.0000 21795.0582 -27381.4339 308.0446 -49176.4921 -27201.9484 309.7467 -376.7733 -374.2454 309879.5187 11.0103 11.5446 PRESSURE: 49871500 142.928 192.04 191.266 192.04 344.046 -199.507 191.266 -199.507 -86.8673 GPRESSURE: 49871500 18.2245 105.178 92.906 314.311 376.793 -290.066 -78.3043 -277.108 28.9572 PRESSAVG: 49871500 8.26496 55.1002 -2.45169 55.1002 14.756 24.6496 -2.45169 24.6496 7.81586 GPRESSAVG: 49871500 9.81317 53.1028 -3.42972 54.1918 15.0834 24.077 -2.49903 25.6071 6.62702 TIMING: 49871500 CPU: 62664.6, 0.00849986/step Wall: 62664.6, 0.00849986/step, 0.303398 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49871500 1859.5239 10452.9586 6844.5402 85.3278 -67622.7377 -727.3553 0.0000 0.0000 21892.4966 -27215.2460 309.4217 -49107.7425 -27040.8054 310.4296 133.3688 141.3248 310837.7860 10.2789 10.5079 LDB: ============= START OF LOAD BALANCING ============== 62670 LDB: ============== END OF LOAD BALANCING =============== 62670 LDB: =============== DONE WITH MIGRATION ================ 62670 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62670.3 LDB: Largest compute 1150 load 0.043588 is 14.6% of average load 0.299363 LDB: Average compute 0.010215 is 3.4% of average load 0.299363 LDB: TIME 62670.3 LOAD: AVG 0.299363 MAX 0.323333 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62670.3 LOAD: AVG 0.299363 MAX 0.323333 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62670.3 LOAD: AVG 0.299363 MAX 0.31529 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62670.3 LDB: =============== DONE WITH MIGRATION ================ 62670.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49872000 -572.017 38.8991 464.074 38.8991 -214.246 332.726 464.074 332.726 -418.395 GPRESSURE: 49872000 -417.959 -159.471 484.89 -83.2848 -270.51 275.055 425.133 255.605 -470.806 PRESSAVG: 49872000 36.1237 9.25161 55.2157 9.25161 -47.0802 4.55572 55.2157 4.55572 4.04008 GPRESSAVG: 49872000 37.7615 7.77469 56.5113 9.48263 -46.5832 4.98857 56.749 6.67864 4.34871 TIMING: 49872000 CPU: 62668.9, 0.00849667/step Wall: 62668.9, 0.00849667/step, 0.302104 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49872000 1846.2404 10375.8375 6824.6948 87.6314 -67822.5675 -582.6608 0.0000 0.0000 22053.2889 -27217.5353 311.6943 -49270.8242 -27040.2208 310.4756 -401.5525 -386.4248 311527.6843 -2.3055 -1.4910 PRESSURE: 49872500 150.181 166.58 -9.73512 166.58 -1065.27 111.945 -9.73512 111.945 -145.461 GPRESSURE: 49872500 143.986 326.707 71.4124 29.6881 -941.436 40.4383 -97.0349 121.702 -195.099 PRESSAVG: 49872500 36.4626 3.64828 28.0262 3.64828 -16.0906 -88.9889 28.0262 -88.9889 29.9258 GPRESSAVG: 49872500 38.2872 4.89517 26.5103 4.56213 -14.1298 -88.9522 26.9353 -87.6709 29.8539 TIMING: 49872500 CPU: 62673.1, 0.00841349/step Wall: 62673.1, 0.00841349/step, 0.297978 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49872500 1882.6790 10358.5871 6843.3566 77.1520 -67903.4889 -560.4100 0.0000 0.0000 21972.3784 -27329.7458 310.5507 -49302.1242 -27154.9028 310.4144 -353.5150 -330.8499 310102.3527 16.7659 18.0038 PRESSURE: 49873000 -494.932 -40.79 453.195 -40.79 -96.5857 -263.272 453.195 -263.272 -486.58 GPRESSURE: 49873000 -484.692 -53.9028 347.982 76.7874 -174.593 -341.531 361.514 -247.028 -331.794 PRESSAVG: 49873000 -12.577 -7.40061 -21.1993 -7.40061 -1.44733 -95.094 -21.1993 -95.094 4.47937 GPRESSAVG: 49873000 -11.1918 -8.0585 -19.6521 -8.58714 -3.17956 -96.0039 -19.1212 -95.3869 5.03792 TIMING: 49873000 CPU: 62677.2, 0.00838318/step Wall: 62677.2, 0.00838318/step, 0.29574 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49873000 1855.0560 10356.3400 6842.5302 92.3531 -67784.4267 -615.6651 0.0000 0.0000 21844.5277 -27409.2849 308.7437 -49253.8126 -27239.5622 309.8304 -359.3658 -330.3600 310054.2856 -3.1816 -3.1111 PRESSURE: 49873500 460.152 -260.494 146.264 -260.494 -74.8123 185.117 146.264 185.117 132.49 GPRESSURE: 49873500 459.514 186.329 307.114 -152.069 11.9484 230.49 257.887 13.598 173.368 PRESSAVG: 49873500 -10.2139 62.5101 10.742 62.5101 -24.4291 -22.7863 10.742 -22.7863 1.16172 GPRESSAVG: 49873500 -7.44057 63.3676 13.0001 62.9319 -22.6314 -21.7582 10.4465 -22.0885 -0.267242 TIMING: 49873500 CPU: 62681.5, 0.00842614/step Wall: 62681.5, 0.00842614/step, 0.296085 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49873500 1870.2348 10399.5039 6760.3648 90.5976 -67847.2027 -574.0781 0.0000 0.0000 21860.9053 -27439.6744 308.9752 -49300.5797 -27267.2548 309.3893 172.6098 214.9433 309651.1485 -11.1604 -10.1131 LDB: ============= START OF LOAD BALANCING ============== 62683.4 LDB: ============== END OF LOAD BALANCING =============== 62683.4 LDB: =============== DONE WITH MIGRATION ================ 62683.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62683.8 LDB: Largest compute 1414 load 0.042533 is 14.2% of average load 0.300423 LDB: Average compute 0.010268 is 3.4% of average load 0.300423 LDB: TIME 62683.8 LOAD: AVG 0.300423 MAX 0.323617 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62683.8 LOAD: AVG 0.300423 MAX 0.323617 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62683.8 LOAD: AVG 0.300423 MAX 0.316885 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62683.8 LDB: =============== DONE WITH MIGRATION ================ 62683.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49874000 114.028 208.21 -162.162 208.21 -428.209 -75.4153 -162.162 -75.4153 158.441 GPRESSURE: 49874000 111.788 433.82 -236.004 182.707 -310.267 99.311 -279.229 26.4607 135.54 PRESSAVG: 49874000 -4.32817 64.7234 8.87026 64.7234 36.6408 -32.8735 8.87026 -32.8735 12.8732 GPRESSAVG: 49874000 -5.3513 65.2644 8.49492 64.8948 34.8994 -35.0763 8.34615 -31.0537 13.6615 TIMING: 49874000 CPU: 62685.7, 0.0084512/step Wall: 62685.7, 0.0084512/step, 0.295792 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49874000 1904.3265 10336.1251 6814.4150 83.1069 -67553.6723 -852.0250 0.0000 0.0000 21978.5495 -27289.1743 310.6380 -49267.7238 -27125.3806 309.5199 -51.9131 -20.9796 310747.3347 15.0619 14.4032 PRESSURE: 49874500 -681.928 192.544 58.9822 192.544 -132.613 -620.358 58.9822 -620.358 38.5239 GPRESSURE: 49874500 -504.697 364.978 62.2335 111.203 -249.923 -443.816 11.6587 -639.812 36.7217 PRESSAVG: 49874500 -52.6378 13.9794 39.5129 13.9794 64.5223 -62.2455 39.5129 -62.2455 -2.01622 GPRESSAVG: 49874500 -51.926 12.6764 39.5535 13.4933 67.5176 -60.8115 40.091 -63.0715 -3.27448 TIMING: 49874500 CPU: 62689.9, 0.00840155/step Wall: 62689.9, 0.00840155/step, 0.292888 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49874500 1832.0541 10385.6209 6835.8574 99.1967 -67472.9367 -793.5198 0.0000 0.0000 21835.4955 -27278.2318 308.6161 -49113.7274 -27108.2331 309.7642 -258.6722 -239.2995 311826.2013 3.2894 4.1057 PRESSURE: 49875000 81.4138 -210.79 -50.0564 -210.79 -13.0282 -253.328 -50.0564 -253.328 16.556 GPRESSURE: 49875000 107.32 -196.558 117.367 -196.039 -60.2335 -317.972 57.6084 -175.288 116.092 PRESSAVG: 49875000 -25.7542 -23.0699 63.0616 -23.0699 -14.9013 2.69096 63.0616 2.69096 19.8452 GPRESSAVG: 49875000 -25.74 -23.3573 64.4076 -22.925 -15.3437 2.34591 60.3319 2.63227 20.0262 TIMING: 49875000 CPU: 62694.1, 0.00839756/step Wall: 62694.1, 0.00839756/step, 0.291582 hours remaining, 3894.156250 MB of memory 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 1877.7279 10389.1915 6842.3838 87.8257 -67515.7250 -703.0687 0.0000 0.0000 21777.0270 -27244.6379 307.7897 -49021.6649 -27076.1680 309.0936 28.3139 54.3928 311824.5122 -6.9367 -7.0192 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49875000 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 LDB: ============= START OF LOAD BALANCING ============== 62696.9 LDB: ============== END OF LOAD BALANCING =============== 62696.9 LDB: =============== DONE WITH MIGRATION ================ 62696.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62697.3 LDB: Largest compute 2882 load 0.042130 is 14.1% of average load 0.299065 LDB: Average compute 0.010234 is 3.4% of average load 0.299065 LDB: TIME 62697.3 LOAD: AVG 0.299065 MAX 0.3194 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62697.3 LOAD: AVG 0.299065 MAX 0.3194 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62697.3 LOAD: AVG 0.299065 MAX 0.314727 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62697.3 LDB: =============== DONE WITH MIGRATION ================ 62697.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49875500 -141.185 214.444 -209.076 214.444 827.602 119.472 -209.076 119.472 228.545 GPRESSURE: 49875500 -43.5758 179.633 -277.676 78.9826 710.703 195.97 -64.0317 95.3914 287.7 PRESSAVG: 49875500 74.6588 -16.6176 25.2123 -16.6176 -51.4882 27.1384 25.2123 27.1384 -8.00507 GPRESSAVG: 49875500 75.7422 -18.1254 24.3405 -16.436 -53.5545 25.2761 26.3762 29.2821 -7.53709 TIMING: 49875500 CPU: 62698.3, 0.00848769/step Wall: 62698.3, 0.00848769/step, 0.293533 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49875500 1860.8133 10324.0573 6860.0911 79.6251 -67621.1739 -706.7911 0.0000 0.0000 21905.7838 -27297.5945 309.6095 -49203.3783 -27127.6751 310.1651 304.9875 318.2756 309728.6044 5.0552 4.8835 PRESSURE: 49876000 208.111 139.648 -322.562 139.648 -429.935 -12.8484 -322.562 -12.8484 206.651 GPRESSURE: 49876000 253.898 168.278 -307.222 86.7255 -348.479 -120.668 -187.268 18.1267 139.829 PRESSAVG: 49876000 -43.2349 -26.2981 43.8316 -26.2981 13.1937 -5.86726 43.8316 -5.86726 6.05437 GPRESSAVG: 49876000 -42.6983 -26.2952 42.3203 -26.3789 14.0066 -6.40455 45.9899 -4.9467 7.9193 TIMING: 49876000 CPU: 62702.6, 0.00844027/step Wall: 62702.6, 0.00844027/step, 0.29072 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49876000 1795.3020 10402.8847 6884.4386 87.4512 -67467.8733 -739.2706 0.0000 0.0000 21706.6042 -27330.4631 306.7944 -49037.0673 -27174.4132 309.0035 -5.0581 15.0826 311290.8671 -7.9956 -6.9241 PRESSURE: 49876500 -784.105 148.091 70.5596 148.091 -59.0298 -49.2482 70.5596 -49.2482 237.186 GPRESSURE: 49876500 -648.019 61.0005 -65.615 14.0829 -26.3596 -21.2702 43.7632 -71.7197 141.423 PRESSAVG: 49876500 18.5843 5.07494 46.4539 5.07494 8.68174 -18.9193 46.4539 -18.9193 -1.97694 GPRESSAVG: 49876500 19.1565 6.06703 47.6285 6.49709 9.38986 -18.1477 46.9171 -17.799 -0.495892 TIMING: 49876500 CPU: 62706.8, 0.00846829/step Wall: 62706.8, 0.00846829/step, 0.290509 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49876500 1855.3946 10432.0875 6911.6098 75.3403 -67689.6541 -560.3740 0.0000 0.0000 21986.7910 -26988.8050 310.7544 -48975.5960 -26813.7534 310.3570 -201.9831 -177.6518 312818.1540 8.4297 9.3501 LDB: ============= START OF LOAD BALANCING ============== 62710.4 LDB: ============== END OF LOAD BALANCING =============== 62710.4 LDB: =============== DONE WITH MIGRATION ================ 62710.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62710.8 LDB: Largest compute 1114 load 0.043422 is 14.7% of average load 0.296056 LDB: Average compute 0.010156 is 3.4% of average load 0.296056 LDB: TIME 62710.8 LOAD: AVG 0.296056 MAX 0.316864 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62710.8 LOAD: AVG 0.296056 MAX 0.316864 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62710.8 LOAD: AVG 0.296056 MAX 0.311954 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62710.8 LDB: =============== DONE WITH MIGRATION ================ 62710.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49877000 -389.211 282.808 298.711 282.808 -170.982 -40.2401 298.711 -40.2401 -201.409 GPRESSURE: 49877000 -72.4105 33.7324 164.684 340.03 -412.254 190.058 247.213 78.0324 -229.705 PRESSAVG: 49877000 -24.825 -34.4611 27.9534 -34.4611 -5.80233 3.88598 27.9534 3.88598 -13.4481 GPRESSAVG: 49877000 -25.2946 -37.2343 28.8657 -32.838 -5.15944 4.62128 29.5457 3.76371 -11.4147 TIMING: 49877000 CPU: 62711, 0.00834647/step Wall: 62711, 0.00834647/step, 0.285171 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49877000 1898.6013 10391.3513 6846.4181 92.5044 -67803.0701 -585.9696 0.0000 0.0000 21890.4918 -27269.6729 309.3934 -49160.1647 -27104.4710 310.4600 -253.8671 -238.1231 311636.5749 -14.6918 -13.9563 PRESSURE: 49877500 415.689 -351.176 -22.7708 -351.176 182.421 -207.73 -22.7708 -207.73 609.69 GPRESSURE: 49877500 552.305 -224.401 -11.7176 -272.951 59.1902 -310.402 -36.1623 -72.6962 627.321 PRESSAVG: 49877500 22.9917 -48.2123 -28.8433 -48.2123 4.38116 41.6601 -28.8433 41.6601 14.9359 GPRESSAVG: 49877500 23.8249 -48.3984 -30.1273 -49.4305 5.03414 41.6388 -30.1791 39.2762 14.8604 TIMING: 49877500 CPU: 62715.1, 0.00837869/step Wall: 62715.1, 0.00837869/step, 0.285108 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49877500 1827.3987 10372.6356 6840.6955 93.9076 -67812.3934 -490.7545 0.0000 0.0000 21908.6524 -27259.8581 309.6501 -49168.5105 -27085.7669 310.1355 402.6000 412.9386 311592.0011 14.1029 14.5732 PRESSURE: 49878000 523.294 -30.7378 316.583 -30.7378 481.111 -91.4824 316.583 -91.4824 649.857 GPRESSURE: 49878000 526.159 -19.5478 365.056 -192.596 376.086 -93.7771 377.598 -249.231 849.589 PRESSAVG: 49878000 -37.7802 0.433445 -19.5249 0.433445 -20.0651 64.5156 -19.5249 64.5156 -10.9849 GPRESSAVG: 49878000 -39.119 0.46977 -20.3039 0.574643 -20.4002 63.9252 -20.356 64.5797 -11.8224 TIMING: 49878000 CPU: 62719.3, 0.00837481/step Wall: 62719.3, 0.00837481/step, 0.283813 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49878000 1805.8146 10229.3236 6831.9556 87.4464 -68003.6681 -272.2849 0.0000 0.0000 22165.3219 -27156.0908 313.2777 -49321.4128 -26976.4642 310.3628 551.4207 583.9446 311037.7658 -22.9434 -23.7805 LDB: ============= START OF LOAD BALANCING ============== 62723.8 LDB: ============== END OF LOAD BALANCING =============== 62723.8 LDB: =============== DONE WITH MIGRATION ================ 62723.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62724.1 LDB: Largest compute 140 load 0.042206 is 14.1% of average load 0.299661 LDB: Average compute 0.010233 is 3.4% of average load 0.299661 LDB: TIME 62724.1 LOAD: AVG 0.299661 MAX 0.322191 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62724.2 LOAD: AVG 0.299661 MAX 0.322191 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62724.2 LOAD: AVG 0.299661 MAX 0.316021 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62724.2 LDB: =============== DONE WITH MIGRATION ================ 62724.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49878500 66.5349 66.0264 -336.907 66.0264 -114.105 22.5207 -336.907 22.5207 194.588 GPRESSURE: 49878500 194.123 152.32 -88.7464 157.333 3.63057 -54.4772 -257.309 -128.402 91.0163 PRESSAVG: 49878500 50.1673 -27.8989 -65.3517 -27.8989 -21.0092 20.695 -65.3517 20.695 4.01445 GPRESSAVG: 49878500 47.6898 -27.6626 -64.5028 -28.498 -20.7429 22.133 -64.2449 19.7332 5.10734 TIMING: 49878500 CPU: 62723.5, 0.00837528/step Wall: 62723.5, 0.00837528/step, 0.282666 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49878500 1850.1521 10395.1708 6831.7448 87.5076 -67534.0989 -629.9605 0.0000 0.0000 22024.7822 -26974.7019 311.2914 -48999.4842 -26792.1150 312.1488 49.0062 96.2565 312220.2340 11.0575 10.6847 PRESSURE: 49879000 -26.5321 194.522 265.95 194.522 9.1841 213.754 265.95 213.754 85.1323 GPRESSURE: 49879000 41.2779 33.23 200.342 168.152 281.718 281.361 230.075 293.577 -190.531 PRESSAVG: 49879000 13.2112 13.7073 -40.6719 13.7073 24.5139 44.5872 -40.6719 44.5872 15.9227 GPRESSAVG: 49879000 11.4943 15.1384 -41.131 12.2538 25.6796 43.4909 -41.2725 44.117 14.3712 TIMING: 49879000 CPU: 62727.7, 0.00836516/step Wall: 62727.7, 0.00836516/step, 0.281162 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49879000 1890.9323 10381.1786 6859.4604 87.1781 -67522.2546 -640.1252 0.0000 0.0000 21986.0332 -26957.5971 310.7437 -48943.6303 -26783.3607 311.6997 22.5948 44.1550 311673.2961 17.8826 17.1817 PRESSURE: 49879500 168.919 340.042 260.748 340.042 -97.3848 -44.8629 260.748 -44.8629 348.249 GPRESSURE: 49879500 97.7769 275.717 412.184 387.848 -61.1165 37.4681 225.77 -194.119 481.835 PRESSAVG: 49879500 -12.2917 2.49008 -24.1831 2.49008 18.7534 80.0244 -24.1831 80.0244 6.49061 GPRESSAVG: 49879500 -13.6171 1.2832 -24.5791 5.9044 20.4112 81.526 -22.5917 79.3932 5.94463 TIMING: 49879500 CPU: 62731.9, 0.008444/step Wall: 62731.9, 0.008444/step, 0.282639 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49879500 1850.7524 10361.1857 6785.5590 79.3350 -67568.4859 -728.9984 0.0000 0.0000 22062.4018 -27158.2503 311.8231 -49220.6521 -26980.4593 311.2872 139.9276 172.8319 311607.5188 4.3174 4.2463 LDB: ============= START OF LOAD BALANCING ============== 62737.3 LDB: ============== END OF LOAD BALANCING =============== 62737.3 LDB: =============== DONE WITH MIGRATION ================ 62737.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62737.6 LDB: Largest compute 140 load 0.040709 is 13.6% of average load 0.298860 LDB: Average compute 0.010239 is 3.4% of average load 0.298860 LDB: TIME 62737.6 LOAD: AVG 0.29886 MAX 0.329522 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62737.6 LOAD: AVG 0.29886 MAX 0.329522 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62737.6 LOAD: AVG 0.29886 MAX 0.314992 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62737.6 LDB: =============== DONE WITH MIGRATION ================ 62737.6 Info: useSync: 1 useProxySync: 0 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: 49880000 62.245 242.014 -282.213 242.014 130.508 -124.187 -282.213 -124.187 -47.65 GPRESSURE: 49880000 76.7631 278.072 -322.631 68.8161 48.4536 -160.886 -221.983 -25.7307 70.7512 PRESSAVG: 49880000 -33.1006 -2.26984 24.5328 -2.26984 46.162 -9.55983 24.5328 -9.55983 10.8091 GPRESSAVG: 49880000 -31.8675 -4.04948 25.0643 -2.30776 44.3249 -10.5106 23.6183 -6.88039 11.8953 TIMING: 49880000 CPU: 62736.2, 0.00848996/step Wall: 62736.2, 0.00848996/step, 0.282999 hours remaining, 3894.156250 MB of memory 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 1887.0132 10286.4995 6884.3357 84.9092 -67530.6194 -831.3100 0.0000 0.0000 21900.4321 -27318.7398 309.5339 -49219.1719 -27153.7880 310.6379 48.3677 65.3226 310962.0978 7.9568 8.1175 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49880000 PRESSURE: 49880500 -77.8846 -108.181 -101.917 -108.181 153.439 -401.061 -101.917 -401.061 -123.609 GPRESSURE: 49880500 -62.1266 -220.351 -18.9425 14.0314 132.966 -415.614 -141.216 -308.705 -38.5211 PRESSAVG: 49880500 -37.9252 2.88191 -20.0988 2.88191 80.2926 28.6026 -20.0988 28.6026 -18.5988 GPRESSAVG: 49880500 -38.1648 4.97125 -18.8997 2.82909 81.7784 26.6098 -20.6027 30.7028 -20.2596 TIMING: 49880500 CPU: 62740.4, 0.00837665/step Wall: 62740.4, 0.00837665/step, 0.278058 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49880500 1914.7607 10356.7237 6819.9068 86.3929 -67656.8564 -630.9268 0.0000 0.0000 22215.1965 -26894.8026 313.9827 -49109.9991 -26718.0561 310.0963 -16.0183 10.7728 311136.5075 7.9229 7.7847 PRESSURE: 49881000 298.397 -40.2344 -140.657 -40.2344 518.935 -265.179 -140.657 -265.179 690.75 GPRESSURE: 49881000 237.187 -155.427 -246.558 157.52 544.983 -81.3768 -157.648 -329.776 816.274 PRESSAVG: 49881000 -59.7137 69.6302 30.9424 69.6302 38.6572 -75.1162 30.9424 -75.1162 -12.6255 GPRESSAVG: 49881000 -60.7359 68.2713 30.0629 69.7737 37.9848 -71.788 31.5203 -76.2703 -11.3032 TIMING: 49881000 CPU: 62744.6, 0.00839594/step Wall: 62744.6, 0.00839594/step, 0.277533 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49881000 1894.0131 10393.3442 6811.4235 88.1682 -67829.1556 -510.2226 0.0000 0.0000 22005.2410 -27147.1881 311.0152 -49152.4291 -26964.5770 312.1091 502.6940 532.8146 311196.6731 -11.2274 -11.3515 PRESSURE: 49881500 84.0104 249.059 3.81831 249.059 14.8859 393.903 3.81831 393.903 816.343 GPRESSURE: 49881500 190.854 229.366 6.02782 335.838 -38.9039 416.557 80.3975 183.223 800.091 PRESSAVG: 49881500 -36.9599 -44.7534 8.34086 -44.7534 60.792 -36.7817 8.34086 -36.7817 13.0977 GPRESSAVG: 49881500 -36.9883 -41.675 9.60999 -47.4057 61.8711 -38.0806 10.5442 -36.9924 12.1999 TIMING: 49881500 CPU: 62748.7, 0.00837517/step Wall: 62748.7, 0.00837517/step, 0.275683 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49881500 1877.0193 10370.1431 6820.2593 77.5232 -67640.1906 -677.3713 0.0000 0.0000 21752.0504 -27420.5666 307.4367 -49172.6170 -27244.8334 310.6084 305.0797 317.3470 310388.7713 12.3099 12.3609 LDB: ============= START OF LOAD BALANCING ============== 62750.7 LDB: ============== END OF LOAD BALANCING =============== 62750.7 LDB: =============== DONE WITH MIGRATION ================ 62750.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62751.1 LDB: Largest compute 2882 load 0.042447 is 14.1% of average load 0.300191 LDB: Average compute 0.010273 is 3.4% of average load 0.300191 LDB: TIME 62751.1 LOAD: AVG 0.300191 MAX 0.323182 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62751.1 LOAD: AVG 0.300191 MAX 0.323182 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62751.1 LOAD: AVG 0.300191 MAX 0.316615 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62751.1 LDB: =============== DONE WITH MIGRATION ================ 62751.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49882000 -276.608 3.57883 103.145 3.57883 51.9466 178.413 103.145 178.413 -1159.04 GPRESSURE: 49882000 -158.416 -107.99 287.252 18.2487 110.049 109.808 -84.255 154.94 -1233.64 PRESSAVG: 49882000 -16.6236 -7.9329 30.6596 -7.9329 3.57148 -65.6696 30.6596 -65.6696 -17.7444 GPRESSAVG: 49882000 -15.7446 -11.3248 30.7712 -6.37513 4.7517 -67.0456 31.2599 -64.7741 -19.1042 TIMING: 49882000 CPU: 62753, 0.00846363/step Wall: 62753, 0.00846363/step, 0.277419 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49882000 1852.7121 10309.5725 6803.2135 76.2916 -67723.1714 -750.6432 0.0000 0.0000 21751.7320 -27680.2930 307.4322 -49432.0250 -27509.4423 308.6548 -461.2331 -427.3367 312079.2526 -10.2655 -10.0324 PRESSURE: 49882500 -389.498 -339.919 141.772 -339.919 -152.547 16.7268 141.772 16.7268 -170.638 GPRESSURE: 49882500 -398.143 -350.928 95.462 -82.9155 -133.392 -78.2765 84.9016 54.6142 -116.456 PRESSAVG: 49882500 -44.6388 21.5799 33.8047 21.5799 2.57356 -39.9751 33.8047 -39.9751 -5.17015 GPRESSAVG: 49882500 -47.1611 21.4918 34.3522 21.2518 1.56532 -38.9917 32.6612 -42.2532 -3.79767 TIMING: 49882500 CPU: 62757.2, 0.00850412/step Wall: 62757.2, 0.00850412/step, 0.277565 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49882500 1825.7960 10339.6509 6794.0838 92.1517 -67447.8709 -788.0314 0.0000 0.0000 21693.6007 -27490.6193 306.6106 -49184.2200 -27320.2789 308.3716 -237.5610 -215.9974 310896.5114 -15.7451 -16.4645 PRESSURE: 49883000 176.385 278.808 90.3168 278.808 -134.288 -70.73 90.3168 -70.73 226.566 GPRESSURE: 49883000 249.644 221.149 156.888 228.558 -237.42 31.5246 36.1253 36.5351 301.042 PRESSAVG: 49883000 8.99409 11.0829 99.7913 11.0829 -47.8273 -8.54448 99.7913 -8.54448 19.8082 GPRESSAVG: 49883000 8.68177 10.4225 101.384 11.3835 -48.4624 -8.2532 101.159 -10.4549 20.6085 TIMING: 49883000 CPU: 62761.5, 0.00849223/step Wall: 62761.5, 0.00849223/step, 0.275997 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49883000 1838.7480 10431.9805 6837.7165 100.8211 -67892.5608 -520.5944 0.0000 0.0000 21925.7734 -27278.1156 309.8920 -49203.8890 -27108.2669 309.3801 89.5545 104.4219 311175.0122 -6.3417 -6.3907 LDB: ============= START OF LOAD BALANCING ============== 62764.3 LDB: ============== END OF LOAD BALANCING =============== 62764.3 LDB: =============== DONE WITH MIGRATION ================ 62764.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62764.6 LDB: Largest compute 140 load 0.043899 is 14.7% of average load 0.299444 LDB: Average compute 0.010222 is 3.4% of average load 0.299444 LDB: TIME 62764.6 LOAD: AVG 0.299444 MAX 0.320193 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62764.6 LOAD: AVG 0.299444 MAX 0.320193 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62764.6 LOAD: AVG 0.299444 MAX 0.315883 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62764.6 LDB: =============== DONE WITH MIGRATION ================ 62764.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49883500 -232.853 -66.1479 13.0068 -66.1479 -176.254 -299.526 13.0068 -299.526 -282.612 GPRESSURE: 49883500 -123.796 139.223 100.652 19.351 -133.772 -68.9175 -53.4085 -198.005 -368.761 PRESSAVG: 49883500 -28.8606 22.2881 -1.01222 22.2881 21.0888 -16.0545 -1.01222 -16.0545 -25.3513 GPRESSAVG: 49883500 -27.8794 19.6874 -0.369348 22.2381 21.0674 -16.4767 -0.939899 -14.4726 -24.8908 TIMING: 49883500 CPU: 62765.7, 0.00847007/step Wall: 62765.7, 0.00847007/step, 0.274101 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49883500 1909.8160 10204.9470 6846.9855 81.1569 -68064.1369 -491.7041 0.0000 0.0000 21836.1405 -27676.7951 308.6252 -49512.9356 -27501.1370 308.9919 -230.5731 -208.7761 311980.1534 -11.0411 -10.5676 PRESSURE: 49884000 -464.623 152.88 35.0539 152.88 -200.985 124.21 35.0539 124.21 223.484 GPRESSURE: 49884000 -346.417 280.038 89.5641 328.831 -217.114 -66.1812 -146.11 -134.116 131.661 PRESSAVG: 49884000 35.6893 50.7613 37.352 50.7613 15.9103 -8.87883 37.352 -8.87883 15.5815 GPRESSAVG: 49884000 34.9425 51.3702 38.9729 52.3677 15.0655 -9.49197 37.2776 -10.4988 16.285 TIMING: 49884000 CPU: 62770, 0.00850917/step Wall: 62770, 0.00850917/step, 0.274184 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49884000 1897.5053 10371.1329 6879.1065 80.0160 -68044.4755 -537.5427 0.0000 0.0000 21867.5513 -27486.7063 309.0691 -49354.2576 -27314.5523 309.8578 -147.3746 -143.9565 310565.5531 22.3937 22.0977 PRESSURE: 49884500 -207.408 40.5966 225.331 40.5966 -79.0431 422.443 225.331 422.443 388.845 GPRESSURE: 49884500 -162.238 13.7634 243.897 28.2102 -38.8137 210.971 108.86 236.355 462.463 PRESSAVG: 49884500 18.3034 12.8151 -32.0419 12.8151 -0.738271 -5.37808 -32.0419 -5.37808 2.81366 GPRESSAVG: 49884500 16.8104 11.7922 -33.8652 13.2368 -2.06979 -5.9127 -30.1958 -2.65133 3.47314 TIMING: 49884500 CPU: 62774.3, 0.00857072/step Wall: 62774.3, 0.00857072/step, 0.274977 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49884500 1905.6809 10374.2211 6810.0436 76.7482 -67644.6613 -648.0145 0.0000 0.0000 21938.4058 -27187.5762 310.0706 -49125.9820 -27021.0783 309.9614 34.1313 87.1372 310812.1736 6.7929 6.0712 LDB: ============= START OF LOAD BALANCING ============== 62778 LDB: ============== END OF LOAD BALANCING =============== 62778 LDB: =============== DONE WITH MIGRATION ================ 62778 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62778.4 LDB: Largest compute 3088 load 0.042790 is 14.2% of average load 0.300416 LDB: Average compute 0.010264 is 3.4% of average load 0.300416 LDB: TIME 62778.4 LOAD: AVG 0.300416 MAX 0.339649 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62778.4 LOAD: AVG 0.300416 MAX 0.339649 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62778.4 LOAD: AVG 0.300416 MAX 0.316893 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62778.4 LDB: =============== DONE WITH MIGRATION ================ 62778.4 Info: useSync: 1 useProxySync: 0 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 576.017 -64.2974 -220.002 -64.2974 119.773 -4.55272 -220.002 -4.55272 237.952 GPRESSURE: 49885000 705.058 167.698 -111.734 -17.2619 98.3018 -38.5685 -137.669 -238.854 217.805 PRESSAVG: 49885000 -28.8775 55.6868 -7.99788 55.6868 16.4801 -92.6322 -7.99788 -92.6322 25.5753 GPRESSAVG: 49885000 -28.618 55.477 -8.10712 54.1556 16.4055 -91.9085 -7.72128 -94.1895 25.1416 TIMING: 49885000 CPU: 62778.6, 0.00872195/step Wall: 62778.6, 0.00872195/step, 0.278618 hours remaining, 3894.156250 MB of memory 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 1844.8253 10450.3497 6799.4169 90.6408 -67561.2131 -727.2297 0.0000 0.0000 21915.1407 -27188.0694 309.7418 -49103.2101 -27024.7694 311.5954 311.2472 340.3882 310334.9270 4.3927 4.3097 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49885000 PRESSURE: 49885500 522.036 -45.9504 264.002 -45.9504 714.866 -229.997 264.002 -229.997 -149.681 GPRESSURE: 49885500 585.77 -195.882 171.008 -24.6957 745.331 -359.7 348.25 -20.0585 -215.773 PRESSAVG: 49885500 20.6762 37.2241 -2.94076 37.2241 3.14365 1.86548 -2.94076 1.86548 13.335 GPRESSAVG: 49885500 19.5188 34.9601 -2.32866 39.9501 3.49656 0.768411 -4.86997 3.93169 13.3171 TIMING: 49885500 CPU: 62782.9, 0.00857548/step Wall: 62782.9, 0.00857548/step, 0.272748 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49885500 1881.3713 10301.0054 6764.7075 85.8003 -67865.1143 -526.8041 0.0000 0.0000 21974.3159 -27384.7181 310.5781 -49359.0341 -27217.1174 310.0832 362.4073 371.7763 309780.3138 12.3849 12.1108 PRESSURE: 49886000 -150.336 391.538 -144.604 391.538 -516.987 86.7876 -144.604 86.7876 274.848 GPRESSURE: 49886000 -170.91 70.1391 -8.96258 260.592 -297.853 126.467 -131.645 43.0114 102.061 PRESSAVG: 49886000 13.2699 33.4179 -0.741016 33.4179 19.1854 0.494222 -0.741016 0.494222 6.57407 GPRESSAVG: 49886000 11.8695 32.3001 -5.02768 30.8949 17.6797 1.64241 1.57351 0.724556 6.26674 TIMING: 49886000 CPU: 62787.1, 0.00846558/step Wall: 62787.1, 0.00846558/step, 0.268077 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49886000 1872.0173 10241.0486 6815.0636 83.1731 -67683.2772 -773.7501 0.0000 0.0000 21823.0743 -27622.6503 308.4405 -49445.7246 -27452.4053 309.0695 -130.8247 -122.2339 311064.6187 13.0098 11.9386 LDB: ============= START OF LOAD BALANCING ============== 62791.6 LDB: ============== END OF LOAD BALANCING =============== 62791.7 LDB: =============== DONE WITH MIGRATION ================ 62791.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62792 LDB: Largest compute 1150 load 0.044417 is 14.8% of average load 0.299312 LDB: Average compute 0.010248 is 3.4% of average load 0.299312 LDB: TIME 62792 LOAD: AVG 0.299312 MAX 0.327632 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62792 LOAD: AVG 0.299312 MAX 0.327632 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62792 LOAD: AVG 0.299312 MAX 0.315554 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62792 LDB: =============== DONE WITH MIGRATION ================ 62792 Info: useSync: 1 useProxySync: 0 PRESSURE: 49886500 108.627 34.2323 330.22 34.2323 328.183 192.773 330.22 192.773 -95.1438 GPRESSURE: 49886500 126.324 138.671 308.584 114.352 258.891 294.97 325.385 131.046 27.52 PRESSAVG: 49886500 -36.1591 65.3809 43.2532 65.3809 17.1117 30.6999 43.2532 30.6999 -11.9448 GPRESSAVG: 49886500 -37.6342 68.0641 43.654 62.5584 16.5611 31.4217 41.6048 30.2411 -12.5671 TIMING: 49886500 CPU: 62791.4, 0.00848292/step Wall: 62791.4, 0.00848292/step, 0.267448 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49886500 1908.2692 10324.7815 6800.8244 75.2927 -68025.8041 -445.9086 0.0000 0.0000 21887.0780 -27475.4669 309.3451 -49362.5449 -27306.1392 308.4984 113.8888 137.5782 309769.4957 -10.3307 -11.2134 PRESSURE: 49887000 -230.736 20.5752 -3.26617 20.5752 297.694 192.796 -3.26617 192.796 108.18 GPRESSURE: 49887000 -281.432 -135.488 -132.579 52.3784 366.143 121.187 57.003 206.697 128.732 PRESSAVG: 49887000 -71.6281 13.1573 20.9445 13.1573 46.6782 31.9071 20.9445 31.9071 28.3138 GPRESSAVG: 49887000 -71.6153 14.3354 18.9379 12.6043 46.0513 29.8456 21.3404 31.1896 27.0227 TIMING: 49887000 CPU: 62795.6, 0.00839541/step Wall: 62795.6, 0.00839541/step, 0.263522 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49887000 1923.8183 10344.8828 6811.6824 81.5500 -67905.4403 -617.9883 0.0000 0.0000 21951.5597 -27409.9355 310.2565 -49361.4951 -27238.5894 310.1485 58.3791 71.1479 309318.1923 1.1213 0.4862 PRESSURE: 49887500 -141.712 147.236 271.748 147.236 335.875 23.7985 271.748 23.7985 319.502 GPRESSURE: 49887500 -150.682 219.613 258.228 54.7478 381.149 12.3217 219.082 245.644 353.376 PRESSAVG: 49887500 2.23243 44.0003 17.9593 44.0003 74.4023 -13.0685 17.9593 -13.0685 -27.7324 GPRESSAVG: 49887500 2.80526 41.6596 16.7883 45.7479 75.4602 -14.6627 18.19 -13.7528 -27.9747 TIMING: 49887500 CPU: 62799.8, 0.00839169/step Wall: 62799.8, 0.00839169/step, 0.26224 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49887500 1841.9447 10357.7057 6844.2679 81.4484 -67958.9908 -482.4322 0.0000 0.0000 21827.4117 -27488.6445 308.5018 -49316.0562 -27319.3021 309.8711 171.2217 194.6144 308543.7666 16.3008 16.7636 LDB: ============= START OF LOAD BALANCING ============== 62805.1 LDB: ============== END OF LOAD BALANCING =============== 62805.1 LDB: =============== DONE WITH MIGRATION ================ 62805.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62805.4 LDB: Largest compute 1150 load 0.046536 is 15.5% of average load 0.300531 LDB: Average compute 0.010269 is 3.4% of average load 0.300531 LDB: TIME 62805.4 LOAD: AVG 0.300531 MAX 0.326772 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62805.4 LOAD: AVG 0.300531 MAX 0.326772 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62805.4 LOAD: AVG 0.300531 MAX 0.316748 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62805.5 LDB: =============== DONE WITH MIGRATION ================ 62805.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49888000 -146.203 -21.5236 -183.159 -21.5236 -563.352 -63.4934 -183.159 -63.4934 243.024 GPRESSURE: 49888000 -109.45 -215.416 -145.657 98.938 -473.157 -283.666 -416.89 -124.286 171.274 PRESSAVG: 49888000 56.073 24.7273 -22.0197 24.7273 -52.7412 -1.53882 -22.0197 -1.53882 6.23902 GPRESSAVG: 49888000 56.3929 25.7143 -22.2881 23.6156 -54.0485 -1.46153 -23.7134 -4.73073 6.87431 TIMING: 49888000 CPU: 62804, 0.00843559/step Wall: 62804, 0.00843559/step, 0.262441 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49888000 1915.0085 10209.9519 6803.7706 73.8481 -67780.1332 -634.9416 0.0000 0.0000 21761.2703 -27651.2256 307.5670 -49412.4958 -27484.8160 308.7058 -155.5103 -137.1106 310196.8118 3.1902 3.0729 PRESSURE: 49888500 -388.684 -190.584 -279.885 -190.584 -28.4919 -199.526 -279.885 -199.526 34.1796 GPRESSURE: 49888500 -273.121 -44.6446 -66.5868 -278.35 53.513 -248.66 -123.106 -285.551 -80.2763 PRESSAVG: 49888500 2.86499 -20.1738 -7.77334 -20.1738 20.9288 -22.5464 -7.77334 -22.5464 0.320187 GPRESSAVG: 49888500 2.69798 -18.3788 -8.17205 -20.8959 20.0436 -21.3119 -5.87467 -23.3686 0.09088 TIMING: 49888500 CPU: 62808.2, 0.00848433/step Wall: 62808.2, 0.00848433/step, 0.262778 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49888500 1911.5857 10426.2831 6822.5976 88.1993 -67931.9366 -581.7953 0.0000 0.0000 21735.5417 -27529.5246 307.2034 -49265.0663 -27363.4607 309.1847 -127.6654 -99.9613 310751.2319 8.0380 7.6108 PRESSURE: 49889000 -12.5534 287.29 -195.937 287.29 -361.656 317.419 -195.937 317.419 289.702 GPRESSURE: 49889000 -1.69632 246.499 -311.559 87.2052 -430.902 299.719 -261.419 244.809 393.146 PRESSAVG: 49889000 24.403 54.7311 92.6673 54.7311 12.7436 50.9154 92.6673 50.9154 -8.77866 GPRESSAVG: 49889000 25.1024 55.4125 92.3152 55.2144 12.09 51.1392 94.5174 51.4996 -6.56333 TIMING: 49889000 CPU: 62812.5, 0.00848858/step Wall: 62812.5, 0.00848858/step, 0.261731 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49889000 1854.4652 10449.7685 6779.0752 76.2560 -67996.0278 -466.7350 0.0000 0.0000 21846.9965 -27456.2014 308.7786 -49303.1979 -27296.9468 309.2539 -28.1690 -13.1508 309309.1232 9.4560 10.2097 PRESSURE: 49889500 -121.38 81.1771 -80.6178 81.1771 -31.3442 55.68 -80.6178 55.68 1028.09 GPRESSURE: 49889500 -26.1121 49.0489 -355.883 -141.146 75.0897 42.969 -275.976 86.1656 924.227 PRESSAVG: 49889500 -35.1088 30.6999 7.10528 30.6999 63.5014 -12.459 7.10528 -12.459 40.6186 GPRESSAVG: 49889500 -35.0376 31.1959 7.66349 30.3018 62.2504 -13.0007 6.42846 -13.0106 40.7968 TIMING: 49889500 CPU: 62816.7, 0.00840635/step Wall: 62816.7, 0.00840635/step, 0.258028 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49889500 1818.3211 10344.3266 6809.4194 86.0887 -67888.9065 -588.7272 0.0000 0.0000 21918.8890 -27500.5889 309.7947 -49419.4779 -27327.7197 308.9858 291.7890 324.4015 311237.4643 23.0037 22.6699 LDB: ============= START OF LOAD BALANCING ============== 62818.6 LDB: ============== END OF LOAD BALANCING =============== 62818.6 LDB: =============== DONE WITH MIGRATION ================ 62818.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62819 LDB: Largest compute 490 load 0.041460 is 13.8% of average load 0.299363 LDB: Average compute 0.010210 is 3.4% of average load 0.299363 LDB: TIME 62819 LOAD: AVG 0.299363 MAX 0.326108 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62819 LOAD: AVG 0.299363 MAX 0.326108 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62819 LOAD: AVG 0.299363 MAX 0.31565 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62819 LDB: =============== DONE WITH MIGRATION ================ 62819 Info: useSync: 1 useProxySync: 0 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 -105.191 -75.4104 131.412 -75.4104 418.962 -192.268 131.412 -192.268 175.497 GPRESSURE: 49890000 -58.281 18.2522 229.063 -50.0858 450.856 -41.634 -25.853 -107.675 94.4257 PRESSAVG: 49890000 -46.4298 -5.03836 -18.9242 -5.03836 66.8043 7.0383 -18.9242 7.0383 40.5554 GPRESSAVG: 49890000 -46.7947 -4.29406 -18.826 -2.75956 67.4465 7.4969 -20.3086 5.95095 40.4658 TIMING: 49890000 CPU: 62820.9, 0.00847362/step Wall: 62820.9, 0.00847362/step, 0.258916 hours remaining, 3894.156250 MB of memory 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 1859.5057 10478.1724 6832.5023 92.4600 -68116.9640 -523.7602 0.0000 0.0000 21927.7978 -27450.2861 309.9206 -49378.0839 -27274.0689 308.5587 163.0892 162.3334 309915.1679 20.3100 20.3725 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49890000 PRESSURE: 49890500 299.26 -235.265 -422.105 -235.265 479.388 236.854 -422.105 236.854 -361.291 GPRESSURE: 49890500 312.703 -214.971 -576.776 -237.927 464.744 152.34 -150.073 163.772 -349.151 PRESSAVG: 49890500 41.2968 8.01228 43.2963 8.01228 -15.7154 32.4382 43.2963 32.4382 -16.876 GPRESSAVG: 49890500 41.1962 7.26242 41.1374 6.44038 -16.7475 32.0616 45.0561 32.3222 -17.5335 TIMING: 49890500 CPU: 62825.2, 0.00849817/step Wall: 62825.2, 0.00849817/step, 0.258486 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49890500 1860.1223 10320.7558 6796.0731 92.3144 -67740.2649 -665.8789 0.0000 0.0000 21887.2514 -27449.6268 309.3476 -49336.8782 -27286.2960 309.2077 139.1191 142.7651 310554.0123 2.9018 2.3051 PRESSURE: 49891000 754.949 -135.722 98.0271 -135.722 829.604 -9.64491 98.0271 -9.64491 654.093 GPRESSURE: 49891000 739.165 -288.934 107.592 118.168 730.074 3.97524 118.493 90.0935 855.563 PRESSAVG: 49891000 36.0882 49.9283 52.7038 49.9283 -7.60721 -10.6133 52.7038 -10.6133 16.1354 GPRESSAVG: 49891000 38.1858 50.3855 52.6015 50.1647 -8.77934 -10.307 55.1119 -9.37582 15.8635 TIMING: 49891000 CPU: 62829.4, 0.00847232/step Wall: 62829.4, 0.00847232/step, 0.256523 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49891000 1852.5876 10364.2750 6767.3141 94.0786 -67834.2186 -607.1139 0.0000 0.0000 22002.6762 -27360.4010 310.9790 -49363.0772 -27181.8034 310.0051 746.2152 774.9338 310389.4076 14.8721 15.0900 LDB: ============= START OF LOAD BALANCING ============== 62832.2 LDB: ============== END OF LOAD BALANCING =============== 62832.2 LDB: =============== DONE WITH MIGRATION ================ 62832.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62832.6 LDB: Largest compute 3191 load 0.045675 is 15.3% of average load 0.298956 LDB: Average compute 0.010234 is 3.4% of average load 0.298956 LDB: TIME 62832.6 LOAD: AVG 0.298956 MAX 0.323933 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62832.6 LOAD: AVG 0.298956 MAX 0.323933 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62832.6 LOAD: AVG 0.298956 MAX 0.315164 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62832.6 LDB: =============== DONE WITH MIGRATION ================ 62832.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49891500 -210.372 32.4959 341.879 32.4959 149.861 -64.6682 341.879 -64.6682 149.301 GPRESSURE: 49891500 -197.519 142.843 424.743 23.0447 274.243 -23.8542 330.645 -80.6394 160.206 PRESSAVG: 49891500 -9.77182 -47.6058 70.6082 -47.6058 11.269 19.7969 70.6082 19.7969 -0.0313972 GPRESSAVG: 49891500 -10.4639 -47.2207 71.6266 -47.4206 12.4748 21.5504 67.7646 19.6498 -0.382255 TIMING: 49891500 CPU: 62833.6, 0.00843388/step Wall: 62833.6, 0.00843388/step, 0.254188 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49891500 1947.0830 10410.6426 6780.2166 90.1469 -67920.2422 -652.3814 0.0000 0.0000 22012.8689 -27331.6657 311.1230 -49344.5345 -27160.4333 310.3876 29.5965 78.9767 309708.8617 0.4886 0.5429 PRESSURE: 49892000 -371.161 -359.819 355.401 -359.819 -201.231 -444.805 355.401 -444.805 -485.359 GPRESSURE: 49892000 -198.917 -413.235 403.496 -171.399 -160.502 -512.798 163.199 -239.941 -645.917 PRESSAVG: 49892000 26.6263 0.447261 81.8498 0.447261 13.5626 36.9156 81.8498 36.9156 -4.68195 GPRESSAVG: 49892000 27.5826 2.90961 82.7647 -2.40069 14.0656 33.6111 82.1337 38.9424 -5.83826 TIMING: 49892000 CPU: 62837.8, 0.00845772/step Wall: 62837.8, 0.00845772/step, 0.253731 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49892000 1835.2029 10312.1677 6791.4588 74.9698 -67582.9328 -731.3951 0.0000 0.0000 21960.6360 -27339.8927 310.3848 -49300.5287 -27166.8838 310.0737 -352.5838 -335.1122 311063.1174 11.8357 11.9367 PRESSURE: 49892500 778.823 274.506 -115.344 274.506 18.6831 -25.1177 -115.344 -25.1177 -473.382 GPRESSURE: 49892500 729.308 148.229 -347.86 121.9 157.915 -5.83274 121.241 144.033 -495.567 PRESSAVG: 49892500 35.7225 -44.7507 9.85018 -44.7507 4.69992 -17.2257 9.85018 -17.2257 -1.00279 GPRESSAVG: 49892500 34.2696 -44.1082 11.4434 -44.5974 4.07213 -16.9077 10.6881 -16.2532 -0.267706 TIMING: 49892500 CPU: 62842.1, 0.00843728/step Wall: 62842.1, 0.00843728/step, 0.251947 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49892500 1885.4143 10410.0064 6830.8925 89.0986 -67634.7114 -748.0369 0.0000 0.0000 22075.0469 -27092.2896 312.0018 -49167.3365 -26919.3229 310.3936 108.0416 130.5520 311393.8105 13.1399 12.6913 LDB: ============= START OF LOAD BALANCING ============== 62845.7 LDB: ============== END OF LOAD BALANCING =============== 62845.7 LDB: =============== DONE WITH MIGRATION ================ 62845.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62846.1 LDB: Largest compute 145 load 0.043605 is 14.5% of average load 0.300332 LDB: Average compute 0.010268 is 3.4% of average load 0.300332 LDB: TIME 62846.1 LOAD: AVG 0.300332 MAX 0.336101 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62846.1 LOAD: AVG 0.300332 MAX 0.336101 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62846.1 LOAD: AVG 0.300332 MAX 0.316722 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62846.1 LDB: =============== DONE WITH MIGRATION ================ 62846.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49893000 351.201 -226.122 207.686 -226.122 559.989 73.2657 207.686 73.2657 491.171 GPRESSURE: 49893000 422.758 -159.066 261.169 -265.305 640.238 -1.46284 152.886 93.5356 399.128 PRESSAVG: 49893000 -31.7229 3.17724 21.1911 3.17724 -8.41596 8.12485 21.1911 8.12485 21.3174 GPRESSAVG: 49893000 -34.0372 4.76819 21.7369 4.61061 -8.86218 8.06273 19.8612 8.05562 21.9056 TIMING: 49893000 CPU: 62846.3, 0.0084859/step Wall: 62846.3, 0.0084859/step, 0.25222 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49893000 1884.7951 10400.4389 6825.4059 86.6279 -67692.1080 -552.8825 0.0000 0.0000 21866.9508 -27180.7720 309.0607 -49047.7228 -27013.0357 311.0115 467.4536 487.3744 310788.7285 -6.2738 -6.9979 PRESSURE: 49893500 -182.979 -140.322 370.806 -140.322 102.16 -48.905 370.806 -48.905 -793.616 GPRESSURE: 49893500 -84.4975 -116.139 396.526 -318.95 55.9972 -132.815 397.158 46.9553 -789.586 PRESSAVG: 49893500 -27.1714 -46.6592 17.2483 -46.6592 -43.0624 1.61822 17.2483 1.61822 1.42907 GPRESSAVG: 49893500 -25.8891 -47.6724 17.9603 -46.9926 -41.4546 -0.68442 16.8132 1.86438 2.59463 TIMING: 49893500 CPU: 62850.5, 0.00842801/step Wall: 62850.5, 0.00842801/step, 0.249329 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49893500 1862.8089 10319.1042 6826.5115 75.6644 -67443.5291 -844.0025 0.0000 0.0000 21923.5877 -27279.8549 309.8611 -49203.4426 -27094.4810 309.9573 -291.4784 -272.6956 311312.5018 -22.9349 -21.5830 PRESSURE: 49894000 787.71 -0.745175 -157.612 -0.745175 484.618 477.68 -157.612 477.68 -356.186 GPRESSURE: 49894000 920.896 121.107 -65.8472 45.0188 351.121 355.454 -84.5203 348.735 -307.046 PRESSAVG: 49894000 24.4914 48.8043 23.9681 48.8043 -19.6373 62.6872 23.9681 62.6872 -12.274 GPRESSAVG: 49894000 24.6962 48.4395 23.2553 46.6927 -21.5192 61.5906 24.8035 61.8851 -11.758 TIMING: 49894000 CPU: 62854.7, 0.00838559/step Wall: 62854.7, 0.00838559/step, 0.246909 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49894000 1831.8777 10307.6016 6794.4786 95.5452 -67692.8416 -597.4199 0.0000 0.0000 21882.2946 -27378.4637 309.2775 -49260.7584 -27204.5006 309.5779 305.3808 321.6570 312206.3693 -2.4733 -2.8603 LDB: ============= START OF LOAD BALANCING ============== 62859.2 LDB: ============== END OF LOAD BALANCING =============== 62859.2 LDB: =============== DONE WITH MIGRATION ================ 62859.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62859.5 LDB: Largest compute 98 load 0.042009 is 14.1% of average load 0.298672 LDB: Average compute 0.010210 is 3.4% of average load 0.298672 LDB: TIME 62859.6 LOAD: AVG 0.298672 MAX 0.32371 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62859.6 LOAD: AVG 0.298672 MAX 0.32371 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62859.6 LOAD: AVG 0.298672 MAX 0.314931 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62859.6 LDB: =============== DONE WITH MIGRATION ================ 62859.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49894500 253.663 4.97814 -83.8868 4.97814 151.566 149.015 -83.8868 149.015 101.821 GPRESSURE: 49894500 262.641 27.8596 -15.7265 80.7061 104.54 31.4477 104.068 204.564 151.814 PRESSAVG: 49894500 -47.4318 34.1269 -0.80435 34.1269 19.8255 -14.9783 -0.80435 -14.9783 17.1266 GPRESSAVG: 49894500 -46.4272 36.0118 -2.69156 35.7137 20.4791 -17.2604 -0.528073 -13.5159 18.9873 TIMING: 49894500 CPU: 62858.9, 0.00846353/step Wall: 62858.9, 0.00846353/step, 0.248029 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49894500 1846.5143 10250.5374 6858.8050 91.5806 -67915.5422 -485.3465 0.0000 0.0000 22175.5683 -27177.8830 313.4226 -49353.4513 -27006.4609 309.7459 169.0166 172.9987 310519.7764 -3.4932 -2.3203 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 275.069 4.55254 57.6111 4.55254 -98.0721 160.412 57.6111 160.412 278.658 GPRESSURE: 49895000 382.35 31.0082 146.493 -118.212 7.22105 173.293 -82.3142 191.805 150.363 PRESSAVG: 49895000 15.8904 -9.39821 79.2951 -9.39821 -64.5441 -19.9386 79.2951 -19.9386 11.7612 GPRESSAVG: 49895000 15.2401 -9.19474 80.241 -8.63767 -63.7455 -19.1131 78.7529 -20.8855 13.0164 TIMING: 49895000 CPU: 62863.2, 0.0084254/step Wall: 62863.2, 0.0084254/step, 0.245741 hours remaining, 3894.156250 MB of memory 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 1886.5773 10371.9150 6798.6052 70.8213 -67921.5351 -459.7296 0.0000 0.0000 21802.2242 -27451.1218 308.1458 -49253.3460 -27280.7909 309.4406 151.8849 179.9778 311312.6400 -12.2975 -11.8297 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49895000 PRESSURE: 49895500 403.712 -27.267 4.62029 -27.267 -281.732 -41.8366 4.62029 -41.8366 -45.7934 GPRESSURE: 49895500 347.826 -55.5808 35.8571 -354.96 -214.465 93.2786 114.424 -211.236 -15.9811 PRESSAVG: 49895500 136.084 1.56497 12.9888 1.56497 -72.7668 9.53929 12.9888 9.53929 12.5582 GPRESSAVG: 49895500 134.877 2.30309 12.1358 1.71301 -72.9209 6.76397 14.6131 8.46154 11.8425 TIMING: 49895500 CPU: 62867.4, 0.00846005/step Wall: 62867.4, 0.00846005/step, 0.245577 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49895500 1855.4083 10290.2001 6818.9445 86.8945 -67854.5352 -414.3367 0.0000 0.0000 21869.8238 -27347.6007 309.1013 -49217.4244 -27173.7229 309.1439 25.3954 39.1269 311408.2870 25.2917 24.5995 LDB: ============= START OF LOAD BALANCING ============== 62872.7 LDB: ============== END OF LOAD BALANCING =============== 62872.7 LDB: =============== DONE WITH MIGRATION ================ 62872.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62873.1 LDB: Largest compute 130 load 0.043058 is 14.4% of average load 0.299069 LDB: Average compute 0.010236 is 3.4% of average load 0.299069 LDB: TIME 62873.1 LOAD: AVG 0.299069 MAX 0.328932 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62873.1 LOAD: AVG 0.299069 MAX 0.328932 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62873.1 LOAD: AVG 0.299069 MAX 0.314393 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62873.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 62873.1 PRESSURE: 49896000 -570.653 219.264 -125.341 219.264 -504.775 62.3367 -125.341 62.3367 -49.808 GPRESSURE: 49896000 -640.572 201.725 -78.4617 201.4 -492.081 71.6477 -45.2105 -153.837 36.5095 PRESSAVG: 49896000 86.8038 42.4158 26.5653 42.4158 -104.956 -57.815 26.5653 -57.815 9.93356 GPRESSAVG: 49896000 86.8643 45.0881 28.1001 42.8091 -103.298 -58.9113 27.5075 -58.2983 10.1235 TIMING: 49896000 CPU: 62871.6, 0.00846569/step Wall: 62871.6, 0.00846569/step, 0.244564 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49896000 1836.3070 10270.2354 6825.2072 93.9503 -67836.6989 -534.5263 0.0000 0.0000 22028.4937 -27317.0317 311.3439 -49345.5254 -27139.6388 309.9029 -375.0788 -365.3811 312182.9847 -2.7397 -2.1035 PRESSURE: 49896500 -378.566 202.415 155.065 202.415 -17.586 -207.01 155.065 -207.01 257.338 GPRESSURE: 49896500 -46.4732 71.1931 245.348 240.361 -95.9183 -76.3863 19.5868 -119.77 59.629 PRESSAVG: 49896500 18.7558 -58.4216 -26.1395 -58.4216 -39.3852 -14.1039 -26.1395 -14.1039 -10.7375 GPRESSAVG: 49896500 19.8044 -61.0816 -27.7395 -56.2535 -39.7383 -14.066 -25.6428 -13.0132 -9.16686 TIMING: 49896500 CPU: 62875.8, 0.00838579/step Wall: 62875.8, 0.00838579/step, 0.241091 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49896500 1850.3528 10479.5932 6851.4548 97.7712 -67737.2620 -534.4935 0.0000 0.0000 22047.7091 -26944.8743 311.6154 -48992.5835 -26776.5406 311.4839 -46.2714 -27.5875 311430.1420 -10.4556 -9.7003 PRESSURE: 49897000 -44.2167 371.395 0.0518914 371.395 -328.383 213.361 0.0518914 213.361 353.265 GPRESSURE: 49897000 54.4919 183.201 -81.505 273.656 -378.895 27.5982 91.8937 220.655 322.925 PRESSAVG: 49897000 69.6522 31.5437 -39.7019 31.5437 -31.7832 2.7092 -39.7019 2.7092 8.87293 GPRESSAVG: 49897000 68.4784 32.6089 -38.8197 30.7191 -30.8896 0.732219 -41.9391 3.25963 8.88411 TIMING: 49897000 CPU: 62880, 0.00844346/step Wall: 62880, 0.00844346/step, 0.241577 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49897000 1923.4755 10421.3659 6822.4120 85.8015 -67871.0601 -600.8898 0.0000 0.0000 22084.8599 -27134.0349 312.1405 -49218.8948 -26960.8346 311.5935 -6.4447 -0.4928 309604.3263 15.5807 15.4910 PRESSURE: 49897500 -636.363 170.876 107.081 170.876 -905.067 286.318 107.081 286.318 498.791 GPRESSURE: 49897500 -571.382 249.209 -53.0937 164.296 -687.726 369.9 -52.1 296.098 284.569 PRESSAVG: 49897500 12.8002 -6.90952 -4.10669 -6.90952 50.0209 -16.7467 -4.10669 -16.7467 12.3913 GPRESSAVG: 49897500 12.4127 -7.10099 -4.28446 -6.09474 50.3378 -19.3352 -2.36293 -17.0316 14.4558 TIMING: 49897500 CPU: 62884.3, 0.00847584/step Wall: 62884.3, 0.00847584/step, 0.241326 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49897500 1898.8246 10574.6590 6852.9677 83.3557 -67621.6828 -616.3401 0.0000 0.0000 21852.8100 -26975.4060 308.8608 -48828.2160 -26800.4938 312.3635 -347.5465 -324.8465 311245.7582 25.0708 25.7355 LDB: ============= START OF LOAD BALANCING ============== 62886.2 LDB: ============== END OF LOAD BALANCING =============== 62886.2 LDB: =============== DONE WITH MIGRATION ================ 62886.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62886.6 LDB: Largest compute 490 load 0.044679 is 14.9% of average load 0.299052 LDB: Average compute 0.010250 is 3.4% of average load 0.299052 LDB: TIME 62886.6 LOAD: AVG 0.299052 MAX 0.32529 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62886.6 LOAD: AVG 0.299052 MAX 0.32529 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62886.6 LOAD: AVG 0.299052 MAX 0.31491 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62886.6 LDB: =============== DONE WITH MIGRATION ================ 62886.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49898000 -212.274 193.245 60.5315 193.245 75.8854 -55.5228 60.5315 -55.5228 112.981 GPRESSURE: 49898000 -151.471 190.154 190.269 203.56 119.565 38.4941 69.3037 24.5176 83.9921 PRESSAVG: 49898000 12.3586 39.0345 44.1425 39.0345 19.9081 7.41675 44.1425 7.41675 6.33767 GPRESSAVG: 49898000 11.3955 39.1933 43.7856 38.403 22.1218 6.79789 42.7561 9.00484 5.88637 TIMING: 49898000 CPU: 62888.5, 0.00843137/step Wall: 62888.5, 0.00843137/step, 0.238889 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49898000 1872.2239 10446.3209 6835.3747 77.3629 -67921.4459 -576.2853 0.0000 0.0000 21928.4498 -27337.9991 309.9299 -49266.4489 -27164.1914 310.5582 -7.8026 17.3620 310350.5014 12.8681 13.1345 PRESSURE: 49898500 -355.019 5.24309 -301.302 5.24309 -451.037 383.623 -301.302 383.623 -78.6595 GPRESSURE: 49898500 -311.193 79.1191 -331.566 65.9435 -401.386 490.098 -259.69 428.872 -119.461 PRESSAVG: 49898500 1.85167 66.0704 14.0213 66.0704 57.346 56.8266 14.0213 56.8266 -36.4629 GPRESSAVG: 49898500 0.930397 64.1216 14.5414 66.4946 56.9178 57.7441 13.8928 56.907 -35.7354 TIMING: 49898500 CPU: 62892.7, 0.00839495/step Wall: 62892.7, 0.00839495/step, 0.236691 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49898500 1828.5304 10406.6178 6802.2058 75.6278 -67544.4916 -771.7268 0.0000 0.0000 22139.1541 -27064.0825 312.9079 -49203.2366 -26902.0814 311.0237 -294.9051 -277.3466 311706.5045 7.5783 7.3710 PRESSURE: 49899000 -54.2297 5.23955 -160.635 5.23955 -745.59 -37.0579 -160.635 -37.0579 -140.103 GPRESSURE: 49899000 -147.957 175.436 -194.21 -129.087 -559.677 -181.535 -15.2386 101.393 -189.578 PRESSAVG: 49899000 -8.40182 67.6954 -65.2779 67.6954 90.1553 61.4836 -65.2779 61.4836 18.8679 GPRESSAVG: 49899000 -6.87145 68.3022 -64.378 67.6074 90.267 60.1293 -67.6231 60.4195 18.6535 TIMING: 49899000 CPU: 62896.9, 0.00839245/step Wall: 62896.9, 0.00839244/step, 0.235455 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49899000 1885.9467 10465.7181 6852.8022 89.9514 -67519.4799 -804.6765 0.0000 0.0000 21958.8393 -27070.8987 310.3594 -49029.7380 -26899.3598 310.9128 -313.3077 -299.0705 311008.0152 33.5405 34.0163 LDB: ============= START OF LOAD BALANCING ============== 62899.7 LDB: ============== END OF LOAD BALANCING =============== 62899.7 LDB: =============== DONE WITH MIGRATION ================ 62899.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62900 LDB: Largest compute 1106 load 0.043752 is 14.6% of average load 0.298983 LDB: Average compute 0.010211 is 3.4% of average load 0.298983 LDB: TIME 62900 LOAD: AVG 0.298983 MAX 0.321972 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62900 LOAD: AVG 0.298983 MAX 0.321972 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62900 LOAD: AVG 0.298983 MAX 0.315029 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62900 LDB: =============== DONE WITH MIGRATION ================ 62900 Info: useSync: 1 useProxySync: 0 PRESSURE: 49899500 473.544 324.575 -104.148 324.575 632.678 -73.2558 -104.148 -73.2558 27.4206 GPRESSURE: 49899500 505.554 402.692 -123.308 548.671 540.014 19.2603 -109.618 66.2501 76.8828 PRESSAVG: 49899500 78.6846 20.9675 21.3884 20.9675 21.3025 78.6605 21.3884 78.6605 7.63251 GPRESSAVG: 49899500 78.5912 17.5491 22.1984 21.7907 20.988 79.63 22.7614 82.4177 7.66581 TIMING: 49899500 CPU: 62901.1, 0.00838188/step Wall: 62901.1, 0.00838188/step, 0.233994 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49899500 1874.5649 10427.5876 6832.9694 77.1818 -67985.1974 -495.6040 0.0000 0.0000 21948.7519 -27319.7458 310.2168 -49268.4976 -27158.7014 310.5240 377.8809 374.1505 310857.9573 35.8732 35.7483 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: 49900000 -304.056 -177.686 -116.168 -177.686 -276.052 -133.83 -116.168 -133.83 -330.923 GPRESSURE: 49900000 -243.67 -110.445 -41.4373 -154.218 -385.63 -147.201 -190.342 97.7354 -228.372 PRESSAVG: 49900000 18.25 71.7603 8.85626 71.7603 -45.5057 84.9956 8.85626 84.9956 -18.6612 GPRESSAVG: 49900000 18.0863 73.4054 8.39355 68.6868 -44.1299 86.6163 8.3127 83.973 -17.6896 TIMING: 49900000 CPU: 62905.3, 0.00839449/step Wall: 62905.3, 0.00839449/step, 0.23318 hours remaining, 3894.156250 MB of memory 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 1815.0491 10352.7200 6877.6720 83.8884 -67704.4641 -613.8392 0.0000 0.0000 21992.3719 -27196.6021 310.8333 -49188.9740 -27033.4141 310.2472 -303.6770 -285.8908 310366.4353 -15.3056 -14.5778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49900000 PRESSURE: 49900500 25.158 -75.6698 72.9701 -75.6698 -477.108 404.288 72.9701 404.288 -168.244 GPRESSURE: 49900500 -90.2957 -254.701 68.9498 -72.2447 -417.556 534.43 18.8782 363.135 48.5764 PRESSAVG: 49900500 -39.159 50.7985 8.13136 50.7985 15.968 38.0644 8.13136 38.0644 0.622568 GPRESSAVG: 49900500 -38.8188 51.1575 8.02392 49.9267 18.1241 38.4782 5.51676 36.8659 0.734982 TIMING: 49900500 CPU: 62909.5, 0.00838856/step Wall: 62909.5, 0.00838856/step, 0.231851 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49900500 1864.1454 10480.7794 6937.6511 89.7034 -67419.2395 -696.2617 0.0000 0.0000 21866.7384 -26876.4836 309.0577 -48743.2219 -26705.2864 312.2936 -206.7315 -153.0919 311728.5540 -7.5228 -6.6532 LDB: ============= START OF LOAD BALANCING ============== 62913.1 LDB: ============== END OF LOAD BALANCING =============== 62913.1 LDB: =============== DONE WITH MIGRATION ================ 62913.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62913.5 LDB: Largest compute 145 load 0.044588 is 14.9% of average load 0.298726 LDB: Average compute 0.010216 is 3.4% of average load 0.298726 LDB: TIME 62913.5 LOAD: AVG 0.298726 MAX 0.327116 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62913.5 LOAD: AVG 0.298726 MAX 0.327116 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62913.5 LOAD: AVG 0.298726 MAX 0.315155 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62913.5 LDB: =============== DONE WITH MIGRATION ================ 62913.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49901000 222.011 261.759 203.907 261.759 -536.407 -241.964 203.907 -241.964 -307.251 GPRESSURE: 49901000 182.193 344.195 281.541 82.1691 -551.204 -93.6777 287.144 -192.087 -193.646 PRESSAVG: 49901000 55.4646 -3.30413 16.197 -3.30413 -36.6438 65.2874 16.197 65.2874 3.75614 GPRESSAVG: 49901000 55.683 -1.31631 15.0461 -2.13141 -36.07 63.9825 17.8195 64.5665 2.78062 TIMING: 49901000 CPU: 62913.7, 0.00845029/step Wall: 62913.7, 0.00845029/step, 0.232383 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49901000 1932.8869 10395.1443 6808.0703 90.5992 -67601.6271 -537.3411 0.0000 0.0000 22017.9887 -26894.2788 311.1954 -48912.2675 -26717.4065 311.6882 -207.2155 -187.5526 311927.0354 7.5256 7.4645 PRESSURE: 49901500 -501.985 -315.566 143.131 -315.566 -319.995 286.657 143.131 286.657 -46.5534 GPRESSURE: 49901500 -353.398 -322.46 45.8649 -91.5453 -257.193 139.804 260.973 163.972 -204.186 PRESSAVG: 49901500 -45.864 19.7314 15.9124 19.7314 8.4073 -19.4623 15.9124 -19.4623 -10.2754 GPRESSAVG: 49901500 -44.4305 20.7002 17.1232 18.5173 9.01006 -19.3964 14.5078 -20.3606 -7.93958 TIMING: 49901500 CPU: 62917.9, 0.00840336/step Wall: 62917.9, 0.00840336/step, 0.229925 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49901500 1868.1589 10290.5462 6805.3706 85.7753 -67667.4185 -535.5737 0.0000 0.0000 22036.8477 -27116.2933 311.4619 -49153.1410 -26933.7162 312.2756 -289.5109 -271.5922 313083.9250 -15.9107 -14.4533 PRESSURE: 49902000 107.385 -141.039 -73.3779 -141.039 232.438 200.966 -73.3779 200.966 -73.5778 GPRESSURE: 49902000 114.261 -34.1303 -61.8569 -213.304 191.243 50.4103 144.23 440.099 36.6369 PRESSAVG: 49902000 18.2428 -4.06659 12.1905 -4.06659 -22.3848 27.3577 12.1905 27.3577 6.91908 GPRESSAVG: 49902000 17.3324 -2.95205 14.2702 -0.851427 -21.0524 27.0657 12.1269 27.6074 5.71616 TIMING: 49902000 CPU: 62922.1, 0.00838791/step Wall: 62922.1, 0.00838791/step, 0.228337 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49902000 1852.8561 10351.9752 6840.2566 77.9519 -67790.3354 -404.0876 0.0000 0.0000 21789.7674 -27281.6156 307.9698 -49071.3831 -27108.7365 310.9302 88.7483 114.0467 312395.8120 0.9257 0.6654 LDB: ============= START OF LOAD BALANCING ============== 62926.6 LDB: ============== END OF LOAD BALANCING =============== 62926.6 LDB: =============== DONE WITH MIGRATION ================ 62926.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62926.9 LDB: Largest compute 1414 load 0.045397 is 15.2% of average load 0.299609 LDB: Average compute 0.010244 is 3.4% of average load 0.299609 LDB: TIME 62926.9 LOAD: AVG 0.299609 MAX 0.322586 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62926.9 LOAD: AVG 0.299609 MAX 0.322586 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62926.9 LOAD: AVG 0.299609 MAX 0.315119 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62926.9 LDB: =============== DONE WITH MIGRATION ================ 62926.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49902500 334.101 -44.2943 73.9681 -44.2943 -145.701 80.2608 73.9681 80.2608 354.065 GPRESSURE: 49902500 471.425 -109.707 34.8992 -174.742 -57.5581 -23.6907 -126.273 104.896 249.747 PRESSAVG: 49902500 89.7614 2.91562 31.4684 2.91562 -76.0618 31.0274 31.4684 31.0274 -12.3614 GPRESSAVG: 49902500 88.6447 1.63997 30.3876 1.65109 -75.8287 31.9938 33.3828 31.6075 -14.7721 TIMING: 49902500 CPU: 62926.3, 0.00840379/step Wall: 62926.3, 0.00840379/step, 0.227603 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49902500 1858.5492 10475.1382 6849.8406 89.2746 -67871.8251 -513.2594 0.0000 0.0000 22097.6624 -27014.6195 312.3215 -49112.2819 -26839.6178 310.4521 180.8218 221.2045 310030.2307 0.4461 -0.6520 PRESSURE: 49903000 -294.554 -55.9144 -41.204 -55.9144 -147.388 -391.713 -41.204 -391.713 -532.564 GPRESSURE: 49903000 -395.485 -56.7232 -57.097 45.6623 -93.7251 -283.623 -146.748 -523.436 -443.538 PRESSAVG: 49903000 40.6199 11.7835 -3.40087 11.7835 -4.72564 3.53441 -3.40087 3.53441 18.8072 GPRESSAVG: 49903000 40.7287 10.9669 -1.78596 10.8802 -7.00375 3.19549 -4.81061 3.75585 19.4585 TIMING: 49903000 CPU: 62930.5, 0.00849408/step Wall: 62930.5, 0.00849408/step, 0.228868 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49903000 1886.4859 10413.6413 6823.0084 80.7741 -67964.1581 -598.7957 0.0000 0.0000 22087.8606 -27271.1835 312.1829 -49359.0441 -27092.1057 311.5959 -324.8351 -310.9160 310678.9410 18.2338 17.7278 PRESSURE: 49903500 317.112 349.902 323.297 349.902 -287.13 291.469 323.297 291.469 794.315 GPRESSURE: 49903500 310.737 380.401 281.38 310.356 -218.254 257.574 217.382 313.985 814.043 PRESSAVG: 49903500 38.6872 4.30858 86.8729 4.30858 5.76236 31.7881 86.8729 31.7881 7.21921 GPRESSAVG: 49903500 40.7699 5.66226 87.3116 3.65927 6.39578 31.1676 89.421 32.8236 7.39667 TIMING: 49903500 CPU: 62934.8, 0.00846852/step Wall: 62934.8, 0.00846852/step, 0.227003 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49903500 1884.3310 10332.1968 6827.0394 83.7194 -67617.1703 -789.2410 0.0000 0.0000 21885.0637 -27394.0610 309.3167 -49279.1247 -27211.0852 309.9063 274.7654 302.1754 310887.4789 17.2229 18.1875 LDB: ============= START OF LOAD BALANCING ============== 62940.1 LDB: ============== END OF LOAD BALANCING =============== 62940.1 LDB: =============== DONE WITH MIGRATION ================ 62940.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62940.5 LDB: Largest compute 1392 load 0.041291 is 13.9% of average load 0.297839 LDB: Average compute 0.010228 is 3.4% of average load 0.297839 LDB: TIME 62940.5 LOAD: AVG 0.297839 MAX 0.322123 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62940.5 LOAD: AVG 0.297839 MAX 0.322123 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62940.5 LOAD: AVG 0.297839 MAX 0.314209 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62940.5 LDB: =============== DONE WITH MIGRATION ================ 62940.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49904000 -113.399 121.885 417.162 121.885 421.938 70.9576 417.162 70.9576 840.783 GPRESSURE: 49904000 -12.0144 115.903 304.324 326.408 480.715 96.1187 409.95 -151.739 701.017 PRESSAVG: 49904000 42.2636 9.89645 24.3142 9.89645 -64.6428 20.0646 24.3142 20.0646 13.2904 GPRESSAVG: 49904000 41.4012 8.03061 25.268 10.7048 -64.6432 18.3862 24.6957 19.6306 13.9779 TIMING: 49904000 CPU: 62939, 0.00846403/step Wall: 62939, 0.00846403/step, 0.225707 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49904000 1862.9949 10275.6108 6855.2338 92.3860 -68030.0074 -470.9592 0.0000 0.0000 21821.9153 -27592.8258 308.4241 -49414.7410 -27430.8972 309.2983 383.1076 389.9060 311024.6959 -3.0296 -3.0880 PRESSURE: 49904500 538.556 131.903 493.229 131.903 958.907 31.3925 493.229 31.3925 181.799 GPRESSURE: 49904500 600.603 -63.8211 651.92 120.984 779.544 7.72268 337.032 -8.33891 320.176 PRESSAVG: 49904500 15.7186 45.3039 11.146 45.3039 33.0423 96.0397 11.146 96.0397 -6.98126 GPRESSAVG: 49904500 14.4202 44.5247 11.6994 43.9986 34.0932 95.6652 10.9439 98.2897 -6.81912 TIMING: 49904500 CPU: 62943.2, 0.00836138/step Wall: 62943.2, 0.00836138/step, 0.221809 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49904500 1863.3762 10280.5742 6908.7611 94.9228 -68105.5885 -362.2189 0.0000 0.0000 22028.0920 -27292.0811 311.3382 -49320.1732 -27114.1639 309.7304 559.7541 566.7742 310508.7818 13.9265 13.8981 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 -60.9747 -325.845 -109.77 -325.845 214.333 352.219 -109.77 352.219 55.8411 GPRESSURE: 49905000 165.171 -262.366 -372.251 -263.748 53.3784 343.084 -83.8698 241.944 57.9401 PRESSAVG: 49905000 -37.2427 17.1522 33.2586 17.1522 -32.6983 -9.84367 33.2586 -9.84367 40.4524 GPRESSAVG: 49905000 -34.0755 19.3146 33.3232 17.0884 -32.5772 -8.41706 33.3901 -12.2229 41.2969 TIMING: 49905000 CPU: 62947.4, 0.00841291/step Wall: 62947.4, 0.00841292/step, 0.222008 hours remaining, 3894.156250 MB of memory 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 1804.7379 10442.6782 6849.6307 85.6462 -67923.8560 -611.3391 0.0000 0.0000 22013.7837 -27338.7184 311.1359 -49352.5021 -27162.7362 310.4153 69.7331 92.1631 311198.6523 -9.8295 -8.4519 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49905000 PRESSURE: 49905500 -157.106 51.7968 -86.2247 51.7968 -173.533 169.743 -86.2247 169.743 428.59 GPRESSURE: 49905500 41.1147 22.6066 -178.173 22.3891 -136.917 68.3478 -162.4 -4.72056 233.364 PRESSAVG: 49905500 15.5827 -107.607 93.4594 -107.607 3.20214 -61.1313 93.4594 -61.1313 -9.33067 GPRESSAVG: 49905500 13.948 -108.302 94.0949 -107.749 3.34236 -62.7497 92.6624 -59.9629 -9.97596 TIMING: 49905500 CPU: 62951.6, 0.00847618/step Wall: 62951.6, 0.00847618/step, 0.2225 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49905500 1864.4248 10416.7159 6857.3986 90.8628 -67735.1884 -530.7514 0.0000 0.0000 21920.7610 -27115.7767 309.8212 -49036.5377 -26943.6153 310.0962 32.6503 45.8537 310616.4536 3.1514 2.4381 LDB: ============= START OF LOAD BALANCING ============== 62953.6 LDB: ============== END OF LOAD BALANCING =============== 62953.6 LDB: =============== DONE WITH MIGRATION ================ 62953.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62953.9 LDB: Largest compute 89 load 0.043516 is 14.6% of average load 0.298595 LDB: Average compute 0.010237 is 3.4% of average load 0.298595 LDB: TIME 62953.9 LOAD: AVG 0.298595 MAX 0.317335 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62953.9 LOAD: AVG 0.298595 MAX 0.317335 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62953.9 LOAD: AVG 0.298595 MAX 0.314993 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62953.9 LDB: =============== DONE WITH MIGRATION ================ 62953.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49906000 24.3904 26.7195 176.432 26.7195 -96.2816 215.428 176.432 215.428 176.786 GPRESSURE: 49906000 72.1715 77.5676 193.235 -92.9374 13.0271 400.323 233.131 -17.0735 42.7368 PRESSAVG: 49906000 -35.6771 5.62439 31.1448 5.62439 22.0083 -5.255 31.1448 -5.255 39.5441 GPRESSAVG: 49906000 -34.8321 3.73043 30.6866 3.24286 21.0778 -5.75253 31.6392 -5.92448 38.9277 TIMING: 49906000 CPU: 62955.8, 0.00840565/step Wall: 62955.8, 0.00840565/step, 0.219481 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49906000 1852.3315 10292.1121 6855.2310 81.2851 -67724.1047 -533.2495 0.0000 0.0000 22035.0764 -27141.3180 311.4369 -49176.3944 -26974.0589 309.9131 34.9650 42.6452 312713.2107 8.6251 8.3911 PRESSURE: 49906500 -1.23354 425.499 55.6494 425.499 179.314 30.1891 55.6494 30.1891 -1344.61 GPRESSURE: 49906500 -209.512 219.243 -39.9856 609.351 97.5616 9.94349 39.3147 65.2981 -979.07 PRESSAVG: 49906500 -30.7279 57.8846 -7.94166 57.8846 -26.2352 28.1269 -7.94166 28.1269 21.5711 GPRESSAVG: 49906500 -31.486 59.5019 -7.97547 58.6827 -26.276 27.3908 -11.9265 30.502 21.845 TIMING: 49906500 CPU: 62960, 0.00836411/step Wall: 62960, 0.00836411/step, 0.217235 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49906500 1879.0737 10443.1628 6803.6074 79.9824 -67975.3973 -628.2814 0.0000 0.0000 21935.8447 -27462.0077 310.0344 -49397.8524 -27301.4169 309.6151 -388.8446 -363.6734 311674.3573 -11.7973 -11.9724 PRESSURE: 49907000 12.3867 21.5926 133.881 21.5926 468.988 296.001 133.881 296.001 61.2112 GPRESSURE: 49907000 15.9752 45.3226 -64.2136 168.167 494.912 348.157 162.925 491.146 80.1364 PRESSAVG: 49907000 -3.20448 93.5649 -10.5022 93.5649 -1.86883 -7.08909 -10.5022 -7.08909 34.1758 GPRESSAVG: 49907000 -2.70311 95.2838 -12.7352 93.5579 -1.38836 -5.48318 -9.02774 -7.43675 32.9855 TIMING: 49907000 CPU: 62964.2, 0.00839568/step Wall: 62964.2, 0.00839568/step, 0.216888 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49907000 1882.2658 10303.8474 6874.9094 92.4904 -68309.5017 -216.9361 0.0000 0.0000 21936.9005 -27436.0243 310.0493 -49372.9248 -27257.8464 308.9941 180.8621 197.0078 310839.9027 9.7008 9.6313 LDB: ============= START OF LOAD BALANCING ============== 62967 LDB: ============== END OF LOAD BALANCING =============== 62967 LDB: =============== DONE WITH MIGRATION ================ 62967 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62967.4 LDB: Largest compute 103 load 0.045338 is 15.1% of average load 0.299401 LDB: Average compute 0.010235 is 3.4% of average load 0.299401 LDB: TIME 62967.4 LOAD: AVG 0.299401 MAX 0.324389 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62967.4 LOAD: AVG 0.299401 MAX 0.324389 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62967.4 LOAD: AVG 0.299401 MAX 0.315562 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62967.4 LDB: =============== DONE WITH MIGRATION ================ 62967.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49907500 -768.185 -90.1269 75.2112 -90.1269 -97.0163 39.8669 75.2112 39.8669 47.8356 GPRESSURE: 49907500 -545.844 -80.5679 9.94433 -54.8284 -189.047 2.98856 -68.1876 27.3119 -60.4231 PRESSAVG: 49907500 -73.8601 32.0693 -17.7561 32.0693 46.1861 24.4365 -17.7561 24.4365 11.7759 GPRESSAVG: 49907500 -72.665 32.669 -18.4255 32.4788 47.5089 23.4701 -16.7869 25.2644 12.4953 TIMING: 49907500 CPU: 62968.4, 0.00839007/step Wall: 62968.4, 0.00839006/step, 0.215578 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49907500 1876.6580 10427.9150 6863.7512 95.1501 -67952.6896 -513.4618 0.0000 0.0000 21930.1744 -27272.5028 309.9542 -49202.6772 -27100.5472 309.0583 -272.4551 -265.1046 312951.3473 -5.2993 -4.2203 PRESSURE: 49908000 235.435 -47.3914 133.265 -47.3914 507.404 202.911 133.265 202.911 234.004 GPRESSURE: 49908000 207.335 -11.6213 173.489 -41.3986 607.993 298.253 217.597 235.546 178.305 PRESSAVG: 49908000 41.9949 -29.0206 67.9339 -29.0206 -23.6929 7.95572 67.9339 7.95572 -18.3651 GPRESSAVG: 49908000 41.9714 -27.5597 68.604 -30.0649 -21.8925 6.04669 67.5083 8.28402 -17.9143 TIMING: 49908000 CPU: 62972.6, 0.00837928/step Wall: 62972.6, 0.00837929/step, 0.214137 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49908000 1934.2226 10390.9724 6833.1776 100.3111 -67845.9594 -368.4362 0.0000 0.0000 21870.9627 -27084.7491 309.1174 -48955.7118 -26911.5882 310.3006 325.6144 331.2110 312215.0459 -0.0210 0.7215 PRESSURE: 49908500 695.223 -76.3632 -328.97 -76.3632 939.801 124.034 -328.97 124.034 646.301 GPRESSURE: 49908500 559.303 -95.6516 -319.484 -116.937 1044.7 150.362 -299.13 92.2338 749.818 PRESSAVG: 49908500 -16.0639 -52.7786 -27.9165 -52.7786 41.5434 0.656214 -27.9165 0.656214 25.1195 GPRESSAVG: 49908500 -15.7932 -54.1515 -28.2957 -55.2135 43.2958 0.365661 -23.4577 -1.05894 25.1124 TIMING: 49908500 CPU: 62976.8, 0.00839429/step Wall: 62976.8, 0.00839429/step, 0.213355 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49908500 1823.9881 10297.0200 6825.3083 76.8608 -67733.0007 -546.4910 0.0000 0.0000 21865.7361 -27390.5783 309.0435 -49256.3145 -27223.6876 309.3763 760.4418 784.6077 309736.0083 16.8663 17.5383 LDB: ============= START OF LOAD BALANCING ============== 62980.4 LDB: ============== END OF LOAD BALANCING =============== 62980.4 LDB: =============== DONE WITH MIGRATION ================ 62980.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62980.8 LDB: Largest compute 89 load 0.041889 is 14.0% of average load 0.299391 LDB: Average compute 0.010238 is 3.4% of average load 0.299391 LDB: TIME 62980.8 LOAD: AVG 0.299391 MAX 0.316307 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62980.8 LOAD: AVG 0.299391 MAX 0.316307 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62980.8 LOAD: AVG 0.299391 MAX 0.315197 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62980.8 LDB: =============== DONE WITH MIGRATION ================ 62980.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49909000 115.407 164.616 -39.0055 164.616 9.60885 224.675 -39.0055 224.675 -336.141 GPRESSURE: 49909000 56.9751 59.2901 -70.1431 167.352 38.7093 176.534 -112.489 238.182 -339.664 PRESSAVG: 49909000 23.0039 8.36926 7.92172 8.36926 -4.74668 -30.4953 7.92172 -30.4953 -5.99039 GPRESSAVG: 49909000 23.5745 5.36809 6.68992 7.73685 -3.74946 -31.0264 6.00631 -30.8476 -4.09028 TIMING: 49909000 CPU: 62981, 0.00848615/step Wall: 62981, 0.00848615/step, 0.214511 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49909000 1862.6158 10360.5323 6911.0187 89.4636 -67661.9304 -586.3113 0.0000 0.0000 21854.9438 -27169.6674 308.8910 -49024.6113 -26993.4746 309.1945 -70.3750 -81.3265 312475.8406 4.0889 5.2449 PRESSURE: 49909500 -130.29 152.117 -217.835 152.117 391.586 -20.2063 -217.835 -20.2063 -583.589 GPRESSURE: 49909500 -204.401 157.784 -96.5547 14.7362 427.56 48.836 -118.79 -177.658 -484.968 PRESSAVG: 49909500 30.893 8.88089 58.5146 8.88089 -84.2884 -28.7069 58.5146 -28.7069 -11.9161 GPRESSAVG: 49909500 31.1314 11.0166 59.2791 8.64989 -85.6804 -29.9093 59.2271 -28.4076 -13.884 TIMING: 49909500 CPU: 62985.2, 0.00843026/step Wall: 62985.2, 0.00843026/step, 0.211927 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49909500 1869.0312 10336.9024 6796.4772 75.7567 -67789.5657 -663.4891 0.0000 0.0000 22087.7337 -27287.1536 312.1811 -49374.8873 -27109.5794 310.9231 -107.4309 -87.2697 311897.8911 -21.7705 -22.8110 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 -303.963 -21.2378 -244.916 -21.2378 -671.388 -68.7407 -244.916 -68.7407 -688.583 GPRESSURE: 49910000 -353.308 -68.8718 -107.723 -46.4417 -677.003 -107.697 -185.572 -3.0406 -611.257 PRESSAVG: 49910000 -2.07954 -64.2889 -16.3464 -64.2889 17.3433 -40.4296 -16.3464 -40.4296 29.4598 GPRESSAVG: 49910000 -0.767372 -63.4359 -16.1681 -63.6246 16.5839 -38.8308 -14.0047 -41.7923 28.9593 TIMING: 49910000 CPU: 62989.5, 0.00855184/step Wall: 62989.5, 0.00855184/step, 0.213796 hours remaining, 3894.156250 MB of memory 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 1901.4864 10501.3328 6853.0830 81.4473 -67719.5521 -797.3745 0.0000 0.0000 22016.2267 -27163.3504 311.1705 -49179.5771 -26987.4297 311.3218 -554.6445 -547.1891 310543.6426 14.9079 14.9253 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49910000 LDB: ============= START OF LOAD BALANCING ============== 62994 LDB: ============== END OF LOAD BALANCING =============== 62994 LDB: =============== DONE WITH MIGRATION ================ 62994 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62994.4 LDB: Largest compute 140 load 0.043314 is 14.5% of average load 0.298813 LDB: Average compute 0.010232 is 3.4% of average load 0.298813 LDB: TIME 62994.4 LOAD: AVG 0.298813 MAX 0.330996 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 62994.4 LOAD: AVG 0.298813 MAX 0.330996 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 62994.4 LOAD: AVG 0.298813 MAX 0.314871 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 62994.4 LDB: =============== DONE WITH MIGRATION ================ 62994.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49910500 -542.544 289.264 59.9004 289.264 -628.018 -215.593 59.9004 -215.593 -173.775 GPRESSURE: 49910500 -512.251 -9.50926 -50.2376 248.019 -422.551 -176.881 313.532 -287.317 -329.78 PRESSAVG: 49910500 8.67528 -37.2912 24.0137 -37.2912 53.5758 -5.02663 24.0137 -5.02663 -17.1736 GPRESSAVG: 49910500 8.56085 -36.5174 25.3834 -38.9695 53.2142 -5.9565 22.3148 -5.69425 -16.9474 TIMING: 49910500 CPU: 62993.8, 0.00849703/step Wall: 62993.8, 0.00849703/step, 0.211246 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49910500 1903.4949 10420.8968 6864.9779 84.9846 -67852.2592 -574.7420 0.0000 0.0000 22026.3305 -27126.3166 311.3133 -49152.6471 -26961.1323 311.9683 -448.1123 -421.5274 310841.5412 15.0258 14.9426 PRESSURE: 49911000 262.674 98.5277 -1.67582 98.5277 -333.062 -48.3637 -1.67582 -48.3637 -267.794 GPRESSURE: 49911000 329.446 42.1783 -203.083 49.1712 -176.026 13.552 -110.489 -15.293 -372.368 PRESSAVG: 49911000 16.8797 12.2181 58.353 12.2181 -38.8614 -3.0985 58.353 -3.0985 -19.0608 GPRESSAVG: 49911000 17.5507 12.8012 57.9807 14.5534 -38.9716 -2.39605 59.5455 -4.27351 -18.2001 TIMING: 49911000 CPU: 62998, 0.00845565/step Wall: 62998, 0.00845565/step, 0.209042 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49911000 1849.4214 10314.2790 6835.7877 83.5940 -67788.1932 -648.0793 0.0000 0.0000 21997.5076 -27355.6828 310.9059 -49353.1905 -27173.7126 310.7329 -112.7274 -72.9827 310996.5824 -13.6808 -13.2070 PRESSURE: 49911500 83.2679 -427.493 375.716 -427.493 334.913 339.844 375.716 339.844 229.273 GPRESSURE: 49911500 100.948 -368.883 262.574 -306.127 243.709 213.825 427.464 478.803 402.374 PRESSAVG: 49911500 -77.9517 19.3151 -35.6129 19.3151 82.0099 44.0364 -35.6129 44.0364 -37.8514 GPRESSAVG: 49911500 -75.5404 20.1886 -34.533 20.5677 80.8909 42.6592 -35.8174 43.8395 -37.9072 TIMING: 49911500 CPU: 63002.2, 0.00842121/step Wall: 63002.2, 0.00842121/step, 0.207021 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49911500 1862.3819 10270.0511 6859.6704 85.8041 -67931.8098 -513.0017 0.0000 0.0000 21949.4900 -27417.4140 310.2272 -49366.9040 -27245.9221 310.0865 215.8180 249.0102 311822.2563 -11.2644 -10.8522 LDB: ============= START OF LOAD BALANCING ============== 63007.5 LDB: ============== END OF LOAD BALANCING =============== 63007.5 LDB: =============== DONE WITH MIGRATION ================ 63007.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63007.9 LDB: Largest compute 3055 load 0.041573 is 13.9% of average load 0.299941 LDB: Average compute 0.010255 is 3.4% of average load 0.299941 LDB: TIME 63007.9 LOAD: AVG 0.299941 MAX 0.322119 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63007.9 LOAD: AVG 0.299941 MAX 0.322119 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63007.9 LOAD: AVG 0.299941 MAX 0.316425 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63007.9 LDB: =============== DONE WITH MIGRATION ================ 63007.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49912000 -366.783 -4.39178 -42.0173 -4.39178 58.416 52.7323 -42.0173 52.7323 403.157 GPRESSURE: 49912000 -222.146 -62.154 -55.9768 -1.09014 -63.3912 -57.5001 -5.85052 -154.199 437.28 PRESSAVG: 49912000 -13.7364 9.32896 -77.2776 9.32896 70.1619 24.564 -77.2776 24.564 6.97804 GPRESSAVG: 49912000 -12.4868 12.7132 -78.7567 10.1918 70.3174 26.3496 -79.3214 24.742 5.08445 TIMING: 49912000 CPU: 63006.4, 0.00840169/step Wall: 63006.4, 0.00840169/step, 0.205375 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49912000 1822.3311 10220.2807 6812.1338 85.2015 -67732.4204 -549.4069 0.0000 0.0000 21935.5137 -27406.3665 310.0297 -49341.8802 -27234.2584 308.9449 31.5968 50.5809 310698.5791 21.1345 20.9717 PRESSURE: 49912500 481.234 -305.26 59.2034 -305.26 242.917 -257.24 59.2034 -257.24 405.914 GPRESSURE: 49912500 687.203 -193.365 17.8349 -306.267 132.047 -32.7633 74.3165 -369.042 294.248 PRESSAVG: 49912500 7.73951 8.69926 14.646 8.69926 -34.6247 -7.88134 14.646 -7.88134 16.8132 GPRESSAVG: 49912500 8.29325 9.94149 14.2409 8.56881 -34.1899 -7.42227 14.839 -9.2852 15.5906 TIMING: 49912500 CPU: 63010.6, 0.00842445/step Wall: 63010.6, 0.00842445/step, 0.204761 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49912500 1831.3215 10396.8274 6877.1775 77.6164 -68034.3950 -609.5840 0.0000 0.0000 21938.2445 -27522.7918 310.0683 -49461.0362 -27356.1804 309.7644 376.6881 371.1661 309006.9278 -3.3573 -3.4354 PRESSURE: 49913000 470.559 278.185 -108.067 278.185 -323.581 213.262 -108.067 213.262 444.149 GPRESSURE: 49913000 559.619 185.291 -127.231 224.545 -315.035 262.216 138.202 102.234 426.9 PRESSAVG: 49913000 99.9246 106.315 24.612 106.315 -89.0417 42.9422 24.612 42.9422 0.528905 GPRESSAVG: 49913000 99.491 105.535 26.2774 108.732 -89.5187 41.2105 26.2402 47.3508 1.53719 TIMING: 49913000 CPU: 63014.8, 0.00841046/step Wall: 63014.8, 0.00841046/step, 0.203253 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49913000 1870.1579 10265.0468 6880.1291 85.8737 -67836.9570 -506.6950 0.0000 0.0000 22132.7132 -27109.7314 312.8169 -49242.4446 -26942.7813 310.5957 197.0424 223.8280 311751.7074 3.8039 3.8365 PRESSURE: 49913500 150.663 237.029 -357.875 237.029 -43.667 -37.7614 -357.875 -37.7614 353.043 GPRESSURE: 49913500 149.521 83.2029 -312.841 208.293 -160.922 -164.464 -374.184 204.118 509.369 PRESSAVG: 49913500 83.5081 56.2639 50.6823 56.2639 -51.7008 -3.3544 50.6823 -3.3544 6.695 GPRESSAVG: 49913500 83.014 55.9075 50.9944 56.6809 -53.1566 -3.67526 48.1928 -4.01676 7.45901 TIMING: 49913500 CPU: 63019.1, 0.00849687/step Wall: 63019.1, 0.00849687/step, 0.204161 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49913500 1848.5716 10315.4122 6836.4118 72.3334 -67657.8812 -694.5424 0.0000 0.0000 21926.0571 -27353.6376 309.8960 -49279.6947 -27168.6437 310.4875 153.3465 165.9893 311842.4890 12.8341 12.4388 LDB: ============= START OF LOAD BALANCING ============== 63021 LDB: ============== END OF LOAD BALANCING =============== 63021 LDB: =============== DONE WITH MIGRATION ================ 63021 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63021.4 LDB: Largest compute 1194 load 0.040421 is 13.5% of average load 0.300021 LDB: Average compute 0.010237 is 3.4% of average load 0.300021 LDB: TIME 63021.4 LOAD: AVG 0.300021 MAX 0.322369 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63021.4 LOAD: AVG 0.300021 MAX 0.322369 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63021.4 LOAD: AVG 0.300021 MAX 0.316334 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63021.4 LDB: =============== DONE WITH MIGRATION ================ 63021.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49914000 -50.9517 14.0261 -17.1203 14.0261 -432.932 177.58 -17.1203 177.58 389.281 GPRESSURE: 49914000 27.5306 -113.253 -104.963 65.2567 -359.43 210.297 -86.7004 224.173 266.323 PRESSAVG: 49914000 91.5374 50.4363 -1.56765 50.4363 -69.6147 41.7313 -1.56765 41.7313 12.4099 GPRESSAVG: 49914000 89.998 49.9451 -2.13579 49.9695 -69.2736 40.7538 -3.24643 40.8517 11.8158 TIMING: 49914000 CPU: 63023.3, 0.00847494/step Wall: 63023.3, 0.00847494/step, 0.202457 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49914000 1836.5121 10273.4460 6811.2261 83.1524 -67522.0415 -696.6586 0.0000 0.0000 22013.3091 -27201.0543 311.1292 -49214.3634 -27029.7422 310.3393 -31.5344 -21.8588 311946.9468 11.4442 10.8468 PRESSURE: 49914500 213.407 -162.958 -165.988 -162.958 601.257 -380.795 -165.988 -380.795 72.8021 GPRESSURE: 49914500 316.548 -172.669 -275.074 -102.436 421.261 -391.541 -174.377 -444.77 268.134 PRESSAVG: 49914500 38.9069 23.3861 4.41808 23.3861 -3.65718 11.1472 4.41808 11.1472 8.75193 GPRESSAVG: 49914500 39.3719 24.3863 4.14919 23.9626 -3.68806 9.97596 1.77592 8.99746 9.23508 TIMING: 49914500 CPU: 63027.6, 0.0085016/step Wall: 63027.6, 0.0085016/step, 0.201913 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49914500 1836.1583 10344.8639 6853.4336 81.4581 -67670.8928 -610.6168 0.0000 0.0000 21898.8668 -27266.7288 309.5117 -49165.5956 -27091.1355 309.8065 295.8220 335.3143 310171.0887 14.6672 14.9730 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: 49915000 40.762 40.3085 144.209 40.3085 -537.938 214.736 144.209 214.736 -32.7674 GPRESSURE: 49915000 58.7595 -256.266 105.186 14.8852 -436.465 265.237 210.611 419.41 -64.1556 PRESSAVG: 49915000 25.3531 20.8575 -18.1761 20.8575 18.2714 26.2164 -18.1761 26.2164 -54.0844 GPRESSAVG: 49915000 23.8757 18.3851 -19.7893 19.0552 19.0603 26.8004 -18.1191 24.3862 -55.1494 TIMING: 49915000 CPU: 63031.9, 0.00869769/step Wall: 63031.9, 0.00869769/step, 0.205362 hours remaining, 3894.156250 MB of memory 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 1873.1657 10290.1769 6834.5657 88.3737 -67747.9181 -556.9647 0.0000 0.0000 21808.0328 -27410.5679 308.2279 -49218.6008 -27243.0626 309.9182 -176.6477 -147.2871 310527.5458 -3.4866 -4.0712 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49915000 LDB: ============= START OF LOAD BALANCING ============== 63034.7 LDB: ============== END OF LOAD BALANCING =============== 63034.7 LDB: =============== DONE WITH MIGRATION ================ 63034.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63035.1 LDB: Largest compute 140 load 0.043694 is 14.6% of average load 0.299599 LDB: Average compute 0.010258 is 3.4% of average load 0.299599 LDB: TIME 63035.1 LOAD: AVG 0.299599 MAX 0.323279 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63035.1 LOAD: AVG 0.299599 MAX 0.323279 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63035.1 LOAD: AVG 0.299599 MAX 0.316064 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63035.1 LDB: =============== DONE WITH MIGRATION ================ 63035.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49915500 -318.047 -225.276 -227.945 -225.276 32.5805 -182.424 -227.945 -182.424 -236.057 GPRESSURE: 49915500 -332.66 -165.004 -232.862 -65.2487 68.8544 -255.566 -321.036 -136.668 -174.495 PRESSAVG: 49915500 71.1368 14.0747 -31.5123 14.0747 38.1554 56.4697 -31.5123 56.4697 0.376485 GPRESSAVG: 49915500 71.3852 16.2265 -29.8246 12.9021 37.3563 53.5339 -34.6518 57.4964 1.01653 TIMING: 49915500 CPU: 63036.2, 0.00849212/step Wall: 63036.2, 0.00849212/step, 0.199329 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49915500 1860.1688 10412.7286 6889.7213 82.2579 -67598.5261 -793.7639 0.0000 0.0000 21858.8443 -27288.5691 308.9461 -49147.4134 -27118.4265 310.1743 -173.8412 -146.1004 310422.0611 36.5562 36.5860 PRESSURE: 49916000 -591.685 154.551 -404.605 154.551 -417.834 -150.41 -404.605 -150.41 -1177.57 GPRESSURE: 49916000 -635.352 83.9535 -402.724 143.596 -587.109 -67.3987 -262.659 -0.120218 -930.027 PRESSAVG: 49916000 0.367871 -58.6304 30.8194 -58.6304 25.8701 22.3971 30.8194 22.3971 -8.06658 GPRESSAVG: 49916000 2.75738 -58.5505 30.9026 -58.6546 25.216 23.7312 30.7494 21.8873 -8.52609 TIMING: 49916000 CPU: 63040.4, 0.00843499/step Wall: 63040.4, 0.00843499/step, 0.196816 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49916000 1913.6168 10320.3279 6803.0658 81.4091 -67795.0016 -642.7705 0.0000 0.0000 21891.6189 -27427.7336 309.4093 -49319.3525 -27261.3847 309.8545 -729.0307 -717.4962 310596.1663 6.0571 6.4824 PRESSURE: 49916500 91.6337 -168.388 72.8314 -168.388 -481.38 121.415 72.8314 121.415 -442.387 GPRESSURE: 49916500 -40.9057 -234.821 17.1665 -167.802 -565.523 -8.53735 93.8048 -65.491 -224.411 PRESSAVG: 49916500 -14.4668 -22.4018 -35.9759 -22.4018 -6.72523 28.5129 -35.9759 28.5129 -21.6166 GPRESSAVG: 49916500 -16.6825 -23.1692 -38.4217 -24.3711 -6.04311 27.8453 -36.4581 30.3258 -21.4362 TIMING: 49916500 CPU: 63044.6, 0.00844489/step Wall: 63044.6, 0.00844489/step, 0.195875 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49916500 1835.8061 10354.4311 6765.5719 81.9394 -67851.8658 -673.5851 0.0000 0.0000 22026.3867 -27461.3157 311.3141 -49487.7024 -27283.0762 309.5074 -277.3776 -276.9467 310740.0535 -14.2695 -14.7206 LDB: ============= START OF LOAD BALANCING ============== 63048.3 LDB: ============== END OF LOAD BALANCING =============== 63048.3 LDB: =============== DONE WITH MIGRATION ================ 63048.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63048.6 LDB: Largest compute 89 load 0.044557 is 14.9% of average load 0.299722 LDB: Average compute 0.010253 is 3.4% of average load 0.299722 LDB: TIME 63048.6 LOAD: AVG 0.299722 MAX 0.322311 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63048.6 LOAD: AVG 0.299722 MAX 0.322311 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63048.6 LOAD: AVG 0.299722 MAX 0.316092 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63048.6 LDB: =============== DONE WITH MIGRATION ================ 63048.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49917000 -714.01 -155.201 206.784 -155.201 -489.394 409.279 206.784 409.279 -230.695 GPRESSURE: 49917000 -676.921 -227.735 36.3583 -16.8282 -517.758 290.61 -30.923 273.034 -189.715 PRESSAVG: 49917000 46.7884 -14.5272 74.2178 -14.5272 46.7847 -44.0217 74.2178 -44.0217 -16.8546 GPRESSAVG: 49917000 44.9625 -14.8138 74.3891 -15.338 45.7464 -46.5282 75.0483 -42.0797 -15.929 TIMING: 49917000 CPU: 63048.8, 0.00846058/step Wall: 63048.8, 0.00846058/step, 0.195063 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49917000 1895.2415 10345.0798 6835.8062 76.9898 -67667.9242 -776.5661 0.0000 0.0000 21824.8745 -27466.4986 308.4660 -49291.3731 -27301.9774 308.3709 -478.0333 -461.4647 311361.8684 25.5728 24.9266 PRESSURE: 49917500 -324.699 -32.3277 -198.031 -32.3277 -366.04 175.329 -198.031 175.329 -230.955 GPRESSURE: 49917500 -119.7 -10.0204 -93.3832 41.6212 -411.253 213.716 -201.961 88.8184 -330.505 PRESSAVG: 49917500 46.2714 13.0626 26.3649 13.0626 -0.135423 7.47665 26.3649 7.47665 8.95635 GPRESSAVG: 49917500 47.9587 14.964 26.3484 12.3979 -0.800833 8.69177 25.3155 5.00835 9.3877 TIMING: 49917500 CPU: 63053, 0.0084044/step Wall: 63053, 0.0084044/step, 0.192601 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49917500 1870.6188 10351.5372 6837.5658 81.6116 -67886.5318 -575.0172 0.0000 0.0000 21925.5849 -27394.6307 309.8894 -49320.2156 -27224.2557 309.2209 -307.2314 -287.1529 310348.1570 18.3641 18.8485 PRESSURE: 49918000 -455.404 -349.501 -295.855 -349.501 -3.63961 173.015 -295.855 173.015 169.564 GPRESSURE: 49918000 -521.489 -596.186 -183.926 -163.698 -52.9411 99.8724 -165.478 165.88 306.372 PRESSAVG: 49918000 9.4414 27.6482 41.7774 27.6482 -25.3737 46.0637 41.7774 46.0637 40.1597 GPRESSAVG: 49918000 10.1976 25.9966 39.9136 25.4876 -24.9242 46.3596 44.5437 46.286 38.8388 TIMING: 49918000 CPU: 63057.2, 0.00841416/step Wall: 63057.2, 0.00841416/step, 0.191656 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49918000 1915.2052 10268.0132 6823.9542 91.9177 -67892.9794 -613.5078 0.0000 0.0000 21965.6780 -27441.7188 310.4560 -49407.3968 -27270.7137 310.0160 -96.4930 -89.3528 311324.3223 8.0758 8.0374 LDB: ============= START OF LOAD BALANCING ============== 63061.7 LDB: ============== END OF LOAD BALANCING =============== 63061.7 LDB: =============== DONE WITH MIGRATION ================ 63061.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63062.1 LDB: Largest compute 103 load 0.045180 is 15.1% of average load 0.298414 LDB: Average compute 0.010210 is 3.4% of average load 0.298414 LDB: TIME 63062.1 LOAD: AVG 0.298414 MAX 0.32772 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63062.1 LOAD: AVG 0.298414 MAX 0.32772 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63062.1 LOAD: AVG 0.298414 MAX 0.314596 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63062.1 LDB: =============== DONE WITH MIGRATION ================ 63062.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49918500 -486.556 103.968 -284.361 103.968 725.275 140.033 -284.361 140.033 -512.031 GPRESSURE: 49918500 -310.54 45.3087 -202.544 86.6523 644.859 108.74 -277.137 142.215 -513.916 PRESSAVG: 49918500 17.6673 32.4367 6.25735 32.4367 -3.41696 42.1945 6.25735 42.1945 20.6454 GPRESSAVG: 49918500 18.3523 35.0767 6.62331 33.1343 -2.29226 42.5646 5.53505 45.1108 20.932 TIMING: 49918500 CPU: 63061.5, 0.00843655/step Wall: 63061.5, 0.00843655/step, 0.190994 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49918500 1853.7336 10390.5300 6866.6917 78.3915 -68167.5741 -347.6512 0.0000 0.0000 21992.8289 -27333.0497 310.8398 -49325.8786 -27159.8250 310.0613 -91.1037 -59.8655 310125.7040 11.6319 12.3307 PRESSURE: 49919000 466.303 156.465 42.6376 156.465 -330.075 113.861 42.6376 113.861 -171.782 GPRESSURE: 49919000 413.549 -22.05 -88.0817 422.187 -268.124 203.612 77.4355 98.9309 -75.416 PRESSAVG: 49919000 37.7754 13.3633 27.6234 13.3633 14.4653 53.696 27.6234 53.696 9.73176 GPRESSAVG: 49919000 35.8075 11.7017 26.2154 13.426 14.3466 53.2581 26.687 52.7042 9.785 TIMING: 49919000 CPU: 63065.7, 0.0084308/step Wall: 63065.7, 0.0084308/step, 0.189693 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49919000 1874.3004 10403.5581 6803.0782 84.8562 -68030.4186 -559.4681 0.0000 0.0000 21863.1051 -27560.9887 309.0063 -49424.0939 -27390.2415 309.4910 -11.8513 23.3361 310064.2619 20.6575 19.9797 PRESSURE: 49919500 -42.5666 70.7589 21.7497 70.7589 297.903 303.864 21.7497 303.864 321.265 GPRESSURE: 49919500 71.0705 13.6481 -77.0248 111.891 387.514 324.211 -79.4912 294.242 182.323 PRESSAVG: 49919500 -13.7591 53.1548 -48.6386 53.1548 -14.1247 -3.90954 -48.6386 -3.90954 2.30618 GPRESSAVG: 49919500 -13.6542 51.96 -47.6429 55.5059 -15.7904 -2.33434 -52.6942 -3.34474 2.32789 TIMING: 49919500 CPU: 63069.9, 0.00838281/step Wall: 63069.9, 0.00838281/step, 0.187449 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49919500 1818.7311 10420.3858 6886.7345 84.3930 -68105.9954 -484.1877 0.0000 0.0000 22045.7784 -27334.1602 311.5882 -49379.9387 -27159.8727 310.2358 192.2005 213.6356 311474.9828 -8.5259 -9.0389 LDB: ============= START OF LOAD BALANCING ============== 63075.2 LDB: ============== END OF LOAD BALANCING =============== 63075.2 LDB: =============== DONE WITH MIGRATION ================ 63075.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63075.5 LDB: Largest compute 1282 load 0.043191 is 14.5% of average load 0.298666 LDB: Average compute 0.010243 is 3.4% of average load 0.298666 LDB: TIME 63075.5 LOAD: AVG 0.298666 MAX 0.320784 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63075.5 LOAD: AVG 0.298666 MAX 0.320784 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63075.5 LOAD: AVG 0.298666 MAX 0.314926 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63075.6 LDB: =============== DONE WITH MIGRATION ================ 63075.6 Info: useSync: 1 useProxySync: 0 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 40.1581 202.769 463.161 202.769 194.299 -9.60421 463.161 -9.60421 -99.7482 GPRESSURE: 49920000 12.1653 112.054 344.675 257.722 206.727 -196.155 542.924 -3.19777 -45.4039 PRESSAVG: 49920000 -28.688 33.9102 -58.2837 33.9102 28.8947 -18.4189 -58.2837 -18.4189 10.4468 GPRESSAVG: 49920000 -28.9931 35.2327 -59.0907 33.0191 29.1345 -17.0372 -57.0751 -15.7358 9.99304 TIMING: 49920000 CPU: 63074.1, 0.00847503/step Wall: 63074.1, 0.00847503/step, 0.188334 hours remaining, 3894.156250 MB of memory 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 1901.5901 10368.3468 6860.2368 83.2795 -68065.6725 -342.4325 0.0000 0.0000 21858.2704 -27336.3814 308.9380 -49194.6518 -27165.3768 310.2243 44.9029 57.8295 310810.1023 3.5512 3.3781 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49920000 PRESSURE: 49920500 -239.549 277.676 240.171 277.676 -37.9698 197.204 240.171 197.204 -140.662 GPRESSURE: 49920500 -211.549 194.609 -5.07271 103.299 47.2475 100.327 48.4215 174.474 -145.512 PRESSAVG: 49920500 -30.8113 24.7622 -40.2879 24.7622 6.20413 -35.6622 -40.2879 -35.6622 -4.03109 GPRESSAVG: 49920500 -30.0269 25.9122 -41.3153 25.0501 7.40865 -37.383 -40.8449 -36.1603 -5.19527 TIMING: 49920500 CPU: 63078.3, 0.00832482/step Wall: 63078.3, 0.00832482/step, 0.18384 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49920500 1880.9942 10440.2899 6809.0959 78.4186 -68162.2194 -379.8567 0.0000 0.0000 21702.0313 -27631.2462 306.7297 -49333.2775 -27471.7613 309.2882 -139.3937 -103.2711 310414.6583 -9.5461 -9.2712 PRESSURE: 49921000 -304.082 -78.9096 252.14 -78.9096 -334.853 -231.746 252.14 -231.746 131.067 GPRESSURE: 49921000 -167.397 -43.5996 322.689 23.8512 -279.468 -176.14 127.046 -59.4846 52.2621 PRESSAVG: 49921000 -43.3656 36.4845 -59.1492 36.4845 52.5151 -22.0021 -59.1492 -22.0021 -30.8463 GPRESSAVG: 49921000 -40.875 36.6532 -56.0119 36.9901 51.9663 -22.561 -59.9441 -20.2932 -30.856 TIMING: 49921000 CPU: 63082.4, 0.00833051/step Wall: 63082.4, 0.00833051/step, 0.182808 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49921000 1852.8214 10413.5180 6785.8487 89.6692 -67732.2668 -597.6334 0.0000 0.0000 21975.0839 -27212.9590 310.5890 -49188.0428 -27036.8945 309.6168 -169.2894 -131.5343 311758.4657 -7.2323 -6.5882 PRESSURE: 49921500 476.015 -150.138 -41.3666 -150.138 460.697 84.0972 -41.3666 84.0972 160.55 GPRESSURE: 49921500 414.663 -59.1306 112.644 -167.343 527.709 113.877 -97.6687 -1.98595 196.668 PRESSAVG: 49921500 -47.4023 21.0215 -27.5688 21.0215 16.3729 -21.291 -27.5688 -21.291 6.05369 GPRESSAVG: 49921500 -46.3002 21.1798 -25.0124 18.1072 17.2622 -21.3656 -25.9243 -21.1367 6.19152 TIMING: 49921500 CPU: 63086.6, 0.00834813/step Wall: 63086.6, 0.00834813/step, 0.182036 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49921500 1892.8016 10361.7142 6788.1513 78.7395 -67731.3002 -504.6716 0.0000 0.0000 22089.9654 -27024.5999 312.2127 -49114.5653 -26851.7009 310.9787 365.7539 379.6801 311169.5200 -8.3253 -7.6155 LDB: ============= START OF LOAD BALANCING ============== 63088.6 LDB: ============== END OF LOAD BALANCING =============== 63088.6 LDB: =============== DONE WITH MIGRATION ================ 63088.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63088.9 LDB: Largest compute 3033 load 0.043907 is 14.6% of average load 0.299975 LDB: Average compute 0.010265 is 3.4% of average load 0.299975 LDB: TIME 63088.9 LOAD: AVG 0.299975 MAX 0.323452 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63088.9 LOAD: AVG 0.299975 MAX 0.323452 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63088.9 LOAD: AVG 0.299975 MAX 0.315779 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63088.9 LDB: =============== DONE WITH MIGRATION ================ 63088.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49922000 -619.588 -215.019 17.1669 -215.019 65.541 187.023 17.1669 187.023 51.7469 GPRESSURE: 49922000 -471.621 -105.289 -38.4775 -147.189 -12.2514 198.26 109.35 332.432 68.1017 PRESSAVG: 49922000 21.5598 61.0158 -124.789 61.0158 -16.4684 48.7131 -124.789 48.7131 16.1748 GPRESSAVG: 49922000 19.8797 61.8012 -124.065 61.8957 -14.1242 47.9681 -125.856 47.634 17.1327 TIMING: 49922000 CPU: 63090.8, 0.00840565/step Wall: 63090.8, 0.00840566/step, 0.182123 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49922000 1869.4112 10451.8612 6747.5891 80.7516 -67562.2909 -655.4421 0.0000 0.0000 22072.9921 -26995.1279 311.9728 -49068.1199 -26830.0436 311.2986 -167.4333 -138.5901 311947.8011 7.0887 7.6294 PRESSURE: 49922500 -65.4852 140.07 -386.486 140.07 293.903 395.978 -386.486 395.978 443.817 GPRESSURE: 49922500 -9.6149 51.8884 -263.914 219.21 422.257 489.324 -388.719 423.398 454.881 PRESSAVG: 49922500 20.9851 57.8391 -37.2285 57.8391 46.7932 -2.07212 -37.2285 -2.07212 -17.9709 GPRESSAVG: 49922500 18.9228 57.1906 -39.439 58.5639 47.9144 -3.29436 -36.776 -2.97806 -18.9837 TIMING: 49922500 CPU: 63095, 0.00835618/step Wall: 63095, 0.00835618/step, 0.17989 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49922500 1859.9013 10323.4970 6816.6944 89.1406 -68019.5456 -353.5810 0.0000 0.0000 21996.5005 -27287.3928 310.8917 -49283.8933 -27111.8641 310.3575 224.0782 289.1742 310535.1103 16.6025 15.9512 PRESSURE: 49923000 -173.746 -211.462 -61.9548 -211.462 -428.077 -180.159 -61.9548 -180.159 288.169 GPRESSURE: 49923000 -242.014 -22.5507 -69.9824 -463.954 -204.172 -260.303 -157.396 -265.397 142.937 PRESSAVG: 49923000 -25.852 28.8198 -106.523 28.8198 13.727 38.2349 -106.523 38.2349 25.9621 GPRESSAVG: 49923000 -23.7631 28.5821 -106.9 25.4523 13.7105 38.9574 -103.151 39.5589 26.5061 TIMING: 49923000 CPU: 63099.2, 0.0084086/step Wall: 63099.2, 0.0084086/step, 0.179851 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49923000 1850.7318 10274.8037 6855.6061 82.5279 -68068.7847 -472.5558 0.0000 0.0000 21909.0743 -27568.5968 309.6560 -49477.6711 -27397.2523 309.5157 -104.5513 -101.0829 311657.3469 4.6124 5.4845 LDB: ============= START OF LOAD BALANCING ============== 63102 LDB: ============== END OF LOAD BALANCING =============== 63102 LDB: =============== DONE WITH MIGRATION ================ 63102 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63102.3 LDB: Largest compute 2942 load 0.044289 is 14.8% of average load 0.299878 LDB: Average compute 0.010245 is 3.4% of average load 0.299878 LDB: TIME 63102.3 LOAD: AVG 0.299878 MAX 0.324506 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63102.3 LOAD: AVG 0.299878 MAX 0.324506 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63102.3 LOAD: AVG 0.299878 MAX 0.316344 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63102.3 LDB: =============== DONE WITH MIGRATION ================ 63102.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49923500 -177.014 82.9593 384.382 82.9593 -121.591 268.606 384.382 268.606 370.977 GPRESSURE: 49923500 -233.46 212.957 457.131 84.5672 -81.5312 448.675 264.907 168.402 412.086 PRESSAVG: 49923500 -19.6173 -11.6627 -32.2173 -11.6627 12.3444 38.8255 -32.2173 38.8255 7.00406 GPRESSAVG: 49923500 -20.219 -11.211 -32.0579 -11.6098 12.7061 39.3324 -30.8376 41.8063 7.44821 TIMING: 49923500 CPU: 63103.4, 0.00836122/step Wall: 63103.4, 0.00836122/step, 0.177676 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49923500 1882.5129 10353.8280 6841.0722 75.9119 -67817.1618 -573.9359 0.0000 0.0000 21632.5116 -27605.2612 305.7472 -49237.7728 -27436.7658 308.7231 24.1240 32.3648 310737.7922 -0.0896 -0.0216 PRESSURE: 49924000 276.906 -135.339 -132.882 -135.339 179.537 -269.628 -132.882 -269.628 248.635 GPRESSURE: 49924000 281.023 -50.0586 -45.915 -223.678 143.705 -188.131 -38.1609 -322.021 314.332 PRESSAVG: 49924000 -48.0066 22.8907 -15.6473 22.8907 51.9027 72.7997 -15.6473 72.7997 -12.8787 GPRESSAVG: 49924000 -46.8395 23.8927 -15.6119 22.4395 52.5365 72.3172 -17.5039 74.2192 -12.6035 TIMING: 49924000 CPU: 63107.6, 0.00845619/step Wall: 63107.6, 0.00845619/step, 0.17852 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49924000 1861.7277 10424.3858 6897.7300 73.8724 -68152.9225 -240.8672 0.0000 0.0000 21997.5000 -27138.5738 310.9058 -49136.0738 -26974.2243 309.7378 235.0261 246.3535 310289.6789 -2.9942 -2.3021 PRESSURE: 49924500 -717.312 -100.018 24.4041 -100.018 66.8025 -95.1962 24.4041 -95.1962 203.409 GPRESSURE: 49924500 -864.5 -43.1798 -105.684 -270.989 111.358 -127.35 -62.2596 123.564 370.746 PRESSAVG: 49924500 -91.0731 -81.2597 -14.5161 -81.2597 61.2753 33.1944 -14.5161 33.1944 37.9393 GPRESSAVG: 49924500 -92.0985 -79.606 -15.7038 -80.4768 60.9278 33.2717 -11.2333 31.1817 35.6718 TIMING: 49924500 CPU: 63111.8, 0.00839332/step Wall: 63111.8, 0.00839332/step, 0.176027 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49924500 1924.7036 10528.3380 6857.7200 85.6544 -67776.1553 -561.9454 0.0000 0.0000 21941.4252 -27000.2595 310.1133 -48941.6847 -26832.4318 310.9571 -149.0333 -127.4653 313493.8894 2.7138 1.5004 LDB: ============= START OF LOAD BALANCING ============== 63115.4 LDB: ============== END OF LOAD BALANCING =============== 63115.4 LDB: =============== DONE WITH MIGRATION ================ 63115.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63115.8 LDB: Largest compute 2942 load 0.042174 is 14.2% of average load 0.297534 LDB: Average compute 0.010203 is 3.4% of average load 0.297534 LDB: TIME 63115.8 LOAD: AVG 0.297534 MAX 0.321878 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63115.8 LOAD: AVG 0.297534 MAX 0.321878 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63115.8 LOAD: AVG 0.297534 MAX 0.313704 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63115.8 LDB: =============== DONE WITH MIGRATION ================ 63115.8 Info: useSync: 1 useProxySync: 0 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 -644.288 -145.085 -171.94 -145.085 -640.099 404.272 -171.94 404.272 -817.292 GPRESSURE: 49925000 -575.099 3.58784 -148.852 -188.734 -628.732 273.491 11.9669 426.349 -869.224 PRESSAVG: 49925000 -57.3187 -38.3898 5.31321 -38.3898 31.5767 40.1846 5.31321 40.1846 -7.21053 GPRESSAVG: 49925000 -56.8914 -37.5366 6.54991 -40.2053 31.1366 39.2041 6.98193 43.2093 -6.61201 TIMING: 49925000 CPU: 63116, 0.00846639/step Wall: 63116, 0.00846639/step, 0.176383 hours remaining, 3894.156250 MB of memory 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 1901.7130 10391.9367 6835.5498 84.2773 -67555.7658 -764.4028 0.0000 0.0000 22066.7273 -27039.9645 311.8842 -49106.6918 -26854.0215 311.7095 -700.5601 -691.0184 311797.8215 -10.9842 -10.7889 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49925000 PRESSURE: 49925500 726.457 354.026 -203.949 354.026 10.5185 117.949 -203.949 117.949 173.81 GPRESSURE: 49925500 626.335 280.954 -187.202 305.432 104.089 89.2519 -264.828 91.0625 278.584 PRESSAVG: 49925500 -22.9193 -7.45973 -46.5155 -7.45973 0.261246 41.7047 -46.5155 41.7047 35.9096 GPRESSAVG: 49925500 -23.4225 -5.06682 -48.3847 -7.28509 0.670696 42.0804 -49.4905 41.1412 35.8168 TIMING: 49925500 CPU: 63120.3, 0.00852579/step Wall: 63120.3, 0.00852578/step, 0.176436 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49925500 1895.9279 10376.9338 6842.1370 82.9425 -67877.9912 -398.3301 0.0000 0.0000 21916.6458 -27161.7343 309.7630 -49078.3801 -26997.8620 311.4090 303.5952 336.3362 310353.2935 4.4172 4.3550 PRESSURE: 49926000 246.872 1.65991 220.282 1.65991 60.9912 -305.159 220.282 -305.159 29.6512 GPRESSURE: 49926000 339.718 -101.953 221.961 57.6825 104.266 -190.115 335.977 -179.097 -64.1796 PRESSAVG: 49926000 13.9568 10.1982 27.4543 10.1982 9.84581 -51.4662 27.4543 -51.4662 20.0428 GPRESSAVG: 49926000 15.2744 11.2098 27.3364 11.6739 10.3173 -53.3349 27.7117 -50.0425 18.7076 TIMING: 49926000 CPU: 63124.5, 0.00851756/step Wall: 63124.5, 0.00851756/step, 0.175083 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49926000 1852.8620 10359.4172 6857.7287 83.7922 -68082.4634 -569.0586 0.0000 0.0000 21989.6617 -27508.0601 310.7950 -49497.7218 -27331.0422 310.4313 112.5048 126.6016 310485.7056 14.6151 14.7664 LDB: ============= START OF LOAD BALANCING ============== 63129.1 LDB: ============== END OF LOAD BALANCING =============== 63129.1 LDB: =============== DONE WITH MIGRATION ================ 63129.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63129.4 LDB: Largest compute 1150 load 0.042262 is 14.1% of average load 0.298813 LDB: Average compute 0.010266 is 3.4% of average load 0.298813 LDB: TIME 63129.4 LOAD: AVG 0.298813 MAX 0.329866 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63129.4 LOAD: AVG 0.298813 MAX 0.329866 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63129.4 LOAD: AVG 0.298813 MAX 0.314584 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63129.4 LDB: =============== DONE WITH MIGRATION ================ 63129.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49926500 -440.854 -328.058 -141.441 -328.058 -757.025 -108.772 -141.441 -108.772 -582.269 GPRESSURE: 49926500 -405.914 -153.534 -52.9019 -189.785 -691.477 -79.5643 61.6427 -79.1786 -718.699 PRESSAVG: 49926500 -63.9972 45.4354 16.9911 45.4354 41.6549 3.86055 16.9911 3.86055 7.64003 GPRESSAVG: 49926500 -63.6406 42.5129 17.4058 45.5666 41.2247 3.8356 17.2982 2.71214 8.31191 TIMING: 49926500 CPU: 63128.8, 0.00852216/step Wall: 63128.8, 0.00852216/step, 0.173994 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49926500 1903.4019 10375.8161 6810.3346 88.0316 -67703.3151 -714.7862 0.0000 0.0000 22068.0252 -27172.4919 311.9026 -49240.5171 -26998.7417 309.6938 -593.3827 -605.3633 311908.9020 -4.9008 -4.7013 PRESSURE: 49927000 143.614 -194.586 388.036 -194.586 237.532 -201.987 388.036 -201.987 149.084 GPRESSURE: 49927000 -68.6291 -414.225 138.215 -186.908 590.696 -26.2089 290.453 -120.383 89.7467 PRESSAVG: 49927000 -56.1997 6.24218 -21.2818 6.24218 44.3702 -6.83742 -21.2818 -6.83742 7.45906 GPRESSAVG: 49927000 -58.5147 6.79027 -20.4022 8.18103 45.9758 -6.0328 -20.5937 -5.91217 7.60439 TIMING: 49927000 CPU: 63133, 0.00840348/step Wall: 63133, 0.00840349/step, 0.170404 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49927000 1824.9237 10292.4013 6867.5182 78.0122 -67851.4831 -469.7620 0.0000 0.0000 21862.0006 -27396.3891 308.9907 -49258.3897 -27226.5566 309.9472 176.7434 203.9377 311481.5569 -1.4568 -1.6448 PRESSURE: 49927500 666.19 202.62 144.724 202.62 353.667 -296.942 144.724 -296.942 889.616 GPRESSURE: 49927500 690.29 199.567 -36.2296 189.715 561.072 -280.545 147.551 -284.153 661.865 PRESSAVG: 49927500 -81.4217 -7.63193 -23.208 -7.63193 61.1102 0.257875 -23.208 0.257875 22.066 GPRESSAVG: 49927500 -80.3177 -9.58918 -23.8374 -6.92603 59.8875 0.193539 -25.0788 0.729995 22.6164 TIMING: 49927500 CPU: 63137.2, 0.00844857/step Wall: 63137.2, 0.00844857/step, 0.170145 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49927500 1893.9769 10357.7173 6824.8064 80.3851 -67873.4028 -443.6368 0.0000 0.0000 21928.4932 -27231.6607 309.9305 -49160.1539 -27065.9929 309.3648 636.4912 637.7425 309955.6385 0.5849 0.7287 LDB: ============= START OF LOAD BALANCING ============== 63142.6 LDB: ============== END OF LOAD BALANCING =============== 63142.6 LDB: =============== DONE WITH MIGRATION ================ 63142.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63143 LDB: Largest compute 1414 load 0.043635 is 14.5% of average load 0.300104 LDB: Average compute 0.010268 is 3.4% of average load 0.300104 LDB: TIME 63143 LOAD: AVG 0.300104 MAX 0.329758 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63143 LOAD: AVG 0.300104 MAX 0.329758 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63143 LOAD: AVG 0.300104 MAX 0.316534 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63143 LDB: =============== DONE WITH MIGRATION ================ 63143 Info: useSync: 1 useProxySync: 0 PRESSURE: 49928000 -55.4286 -171.928 426.464 -171.928 380.182 293.154 426.464 293.154 161.963 GPRESSURE: 49928000 95.358 -6.84325 369.098 -295.822 348.915 208.51 300.339 122.869 156.019 PRESSAVG: 49928000 25.2927 34.734 -10.225 34.734 3.20245 -2.81694 -10.225 -2.81694 -4.13098 GPRESSAVG: 49928000 26.5929 36.8907 -9.19345 33.2855 2.8386 -4.27579 -11.336 -1.86466 -3.78667 TIMING: 49928000 CPU: 63141.5, 0.00857066/step Wall: 63141.5, 0.00857066/step, 0.171413 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49928000 1850.4185 10470.9034 6831.4024 66.6334 -68045.9883 -519.3331 0.0000 0.0000 22142.4458 -27203.5179 312.9544 -49345.9638 -27031.1373 309.8673 162.2389 200.0973 310515.1898 8.1214 8.5483 PRESSURE: 49928500 642.528 292.589 79.708 292.589 75.7013 -7.32223 79.708 -7.32223 364.727 GPRESSURE: 49928500 665.634 190.477 -8.28847 153.773 158.083 94.5954 -254.634 90.5483 342.085 PRESSAVG: 49928500 26.8418 -34.9043 -36.5353 -34.9043 -54.0223 27.0596 -36.5353 27.0596 -28.3071 GPRESSAVG: 49928500 28.1494 -35.7901 -36.7314 -33.7075 -54.8562 27.5963 -36.1983 27.0636 -27.2054 TIMING: 49928500 CPU: 63145.7, 0.00839831/step Wall: 63145.7, 0.00839831/step, 0.1668 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49928500 1897.2632 10306.7014 6867.5490 90.6015 -67836.6679 -666.4645 0.0000 0.0000 21989.6736 -27351.3438 310.7952 -49341.0174 -27187.1759 310.3679 360.9856 388.6006 308393.9218 -18.4959 -17.9707 PRESSURE: 49929000 109.775 142.667 -353.85 142.667 327.103 -329.212 -353.85 -329.212 784.399 GPRESSURE: 49929000 185.835 148.339 -361.868 254.981 310.205 -422.446 -275.883 -351.666 738.935 PRESSAVG: 49929000 43.8603 48.9141 -65.7194 48.9141 -10.2532 -5.4317 -65.7194 -5.4317 10.437 GPRESSAVG: 49929000 42.7644 49.3159 -66.876 46.6074 -10.0625 -4.15906 -65.0921 -3.16611 10.1214 TIMING: 49929000 CPU: 63149.9, 0.00843063/step Wall: 63149.9, 0.00843063/step, 0.166271 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49929000 1826.2615 10310.8354 6842.0093 81.9588 -67939.1575 -492.7832 0.0000 0.0000 22000.6445 -27370.2313 310.9502 -49370.8757 -27197.7663 310.2158 407.0924 411.6586 310319.6245 14.6814 14.2744 PRESSURE: 49929500 -94.7598 38.1367 -3.53106 38.1367 -369.03 -51.3207 -3.53106 -51.3207 22.4779 GPRESSURE: 49929500 -162.059 -170.171 -82.5587 18.6325 -266.801 -86.3789 80.8279 33.3718 -39.3378 PRESSAVG: 49929500 9.93028 36.6971 -112.737 36.6971 90.1636 -18.1579 -112.737 -18.1579 -6.38814 GPRESSAVG: 49929500 9.60009 35.7677 -110.292 36.6535 89.7732 -19.5714 -117.187 -18.5108 -6.01045 TIMING: 49929500 CPU: 63154.1, 0.00842519/step Wall: 63154.1, 0.00842519/step, 0.164993 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49929500 1920.6086 10355.6626 6819.1065 80.8256 -68056.4831 -553.1943 0.0000 0.0000 21756.9900 -27676.4841 307.5065 -49433.4741 -27509.6117 309.3477 -147.1041 -156.0660 309579.2907 31.2352 31.1210 LDB: ============= START OF LOAD BALANCING ============== 63156.1 LDB: ============== END OF LOAD BALANCING =============== 63156.1 LDB: =============== DONE WITH MIGRATION ================ 63156.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63156.5 LDB: Largest compute 1106 load 0.043031 is 14.3% of average load 0.301474 LDB: Average compute 0.010289 is 3.4% of average load 0.301474 LDB: TIME 63156.5 LOAD: AVG 0.301474 MAX 0.325487 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63156.5 LOAD: AVG 0.301474 MAX 0.325487 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63156.5 LOAD: AVG 0.301474 MAX 0.317861 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63156.5 LDB: =============== DONE WITH MIGRATION ================ 63156.5 Info: useSync: 1 useProxySync: 0 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 -6.20779 -48.4612 -94.3653 -48.4612 -568.448 27.72 -94.3653 27.72 -478.163 GPRESSURE: 49930000 -75.4834 6.37391 208.49 -318.81 -576.928 57.7046 -208.852 -90.7422 -347.331 PRESSAVG: 49930000 -78.1353 23.9495 -35.5297 23.9495 82.3589 -39.0401 -35.5297 -39.0401 -6.12353 GPRESSAVG: 49930000 -78.0064 20.4466 -36.5081 23.3489 82.5983 -37.912 -35.3253 -39.5266 -4.46976 TIMING: 49930000 CPU: 63158.5, 0.00870845/step Wall: 63158.5, 0.00870845/step, 0.169331 hours remaining, 3894.156250 MB of memory 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 1935.7945 10356.8211 6870.8184 89.8847 -67808.2228 -728.3821 0.0000 0.0000 21856.6942 -27426.5920 308.9157 -49283.2862 -27259.9043 308.8804 -350.9396 -333.2474 310487.1815 -0.6333 0.0407 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49930000 PRESSURE: 49930500 -819.202 -332.462 6.41585 -332.462 417.359 117.076 6.41585 117.076 85.4702 GPRESSURE: 49930500 -748.117 -365.535 -148.373 -184.391 464.882 143.852 134.734 250.209 33.6528 PRESSAVG: 49930500 38.5149 5.87053 -3.27061 5.87053 -0.298957 37.8239 -3.27061 37.8239 -4.26278 GPRESSAVG: 49930500 42.5173 8.72067 -5.45499 6.42753 -1.64814 39.0648 -2.23397 37.5229 -3.94738 TIMING: 49930500 CPU: 63162.8, 0.00855374/step Wall: 63162.8, 0.00855374/step, 0.165135 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49930500 1864.3791 10353.5412 6882.0826 83.1141 -68015.7400 -695.5374 0.0000 0.0000 21857.6483 -27670.5121 308.9292 -49528.1604 -27499.8979 308.7693 -105.4574 -83.1939 309193.6055 11.3177 12.3073 PRESSURE: 49931000 405.177 -221.325 307 -221.325 -393.846 391.715 307 391.715 -13.0709 GPRESSURE: 49931000 446.427 -279.279 389.641 -173.071 -308.877 213.54 369.091 313.707 -117.145 PRESSAVG: 49931000 36.4001 64.4374 -13.6715 64.4374 -6.69628 68.0347 -13.6715 68.0347 -4.33674 GPRESSAVG: 49931000 36.4856 64.9682 -12.3877 63.986 -6.91551 66.7674 -16.2685 66.9961 -2.7308 TIMING: 49931000 CPU: 63167, 0.00842215/step Wall: 63167, 0.00842215/step, 0.161425 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49931000 1935.8490 10304.8264 6851.9284 89.5210 -67898.0823 -633.3386 0.0000 0.0000 21913.7712 -27435.5249 309.7224 -49349.2962 -27266.8299 310.1813 -0.5801 6.8019 309905.2158 8.4557 8.9464 LDB: ============= START OF LOAD BALANCING ============== 63169.8 LDB: ============== END OF LOAD BALANCING =============== 63169.8 LDB: =============== DONE WITH MIGRATION ================ 63169.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63170.1 LDB: Largest compute 1106 load 0.041807 is 14.0% of average load 0.299080 LDB: Average compute 0.010251 is 3.4% of average load 0.299080 LDB: TIME 63170.1 LOAD: AVG 0.29908 MAX 0.329072 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63170.1 LOAD: AVG 0.29908 MAX 0.329072 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63170.1 LOAD: AVG 0.29908 MAX 0.3155 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63170.1 LDB: =============== DONE WITH MIGRATION ================ 63170.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49931500 706.491 -114.411 -92.7395 -114.411 -12.2499 -200.821 -92.7395 -200.821 -618.728 GPRESSURE: 49931500 612.65 -6.77551 86.3689 -249.241 -73.313 -124.232 -141.973 -148.35 -439.076 PRESSAVG: 49931500 10.5197 37.9258 -30.6854 37.9258 -8.30512 22.13 -30.6854 22.13 45.9164 GPRESSAVG: 49931500 11.1269 36.0691 -32.4944 39.3497 -6.62925 22.1251 -29.3636 22.3051 47.4462 TIMING: 49931500 CPU: 63171.2, 0.00842408/step Wall: 63171.2, 0.00842408/step, 0.160292 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49931500 1941.9887 10401.0496 6849.7015 80.5266 -67678.7377 -772.8940 0.0000 0.0000 21916.0052 -27262.3601 309.7540 -49178.3653 -27081.0386 310.7354 25.1710 33.4205 310472.3756 16.0437 17.3146 PRESSURE: 49932000 -344.1 -127.533 325.74 -127.533 1.82393 310.546 325.74 310.546 83.4504 GPRESSURE: 49932000 -336.181 -119.434 374.19 -94.1723 -107.403 260.334 232.593 467.818 221.914 PRESSAVG: 49932000 -28.282 -34.7621 -4.13815 -34.7621 -25.9949 0.0522194 -4.13815 0.0522194 -16.2342 GPRESSAVG: 49932000 -29.6553 -34.7187 -2.18598 -35.5475 -26.6127 -0.225687 -7.28111 1.59983 -17.0831 TIMING: 49932000 CPU: 63175.4, 0.00837448/step Wall: 63175.4, 0.00837447/step, 0.158185 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49932000 1872.9569 10285.2372 6857.7664 73.8141 -67838.1628 -681.0568 0.0000 0.0000 21690.2291 -27739.2159 306.5629 -49429.4450 -27562.3622 309.1825 -86.2753 -73.8899 311035.8877 -23.5037 -24.4504 PRESSURE: 49932500 308.83 -90.8313 -77.1568 -90.8313 -701.938 -114.569 -77.1568 -114.569 118.837 GPRESSURE: 49932500 277.262 28.3043 -253.38 -35.1962 -473.702 -188.838 -67.4684 -198.304 96.0871 PRESSAVG: 49932500 -16.6019 31.49 -44.4342 31.49 59.5062 0.83159 -44.4342 0.83159 27.33 GPRESSAVG: 49932500 -16.0417 32.8515 -47.3491 34.2512 58.9085 2.25848 -41.5658 -0.668772 27.0687 TIMING: 49932500 CPU: 63179.6, 0.00846183/step Wall: 63179.6, 0.00846183/step, 0.158659 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49932500 1839.3931 10224.0663 6831.9039 82.9716 -67740.5891 -751.1155 0.0000 0.0000 22012.6784 -27500.6913 311.1203 -49513.3696 -27326.0535 308.8046 -91.4235 -33.4510 308959.5481 23.4114 23.3118 LDB: ============= START OF LOAD BALANCING ============== 63183.3 LDB: ============== END OF LOAD BALANCING =============== 63183.3 LDB: =============== DONE WITH MIGRATION ================ 63183.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63183.6 LDB: Largest compute 3192 load 0.042568 is 14.2% of average load 0.299826 LDB: Average compute 0.010266 is 3.4% of average load 0.299826 LDB: TIME 63183.6 LOAD: AVG 0.299826 MAX 0.321261 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63183.6 LOAD: AVG 0.299826 MAX 0.321261 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63183.6 LOAD: AVG 0.299826 MAX 0.31622 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63183.6 LDB: =============== DONE WITH MIGRATION ================ 63183.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49933000 50.9401 189.123 361.981 189.123 145.264 320.953 361.981 320.953 -419.413 GPRESSURE: 49933000 130.349 44.0979 369.138 355.302 -10.7138 325.916 300.535 215.041 -269.051 PRESSAVG: 49933000 3.01546 31.3085 -35.9436 31.3085 7.60011 29.9001 -35.9436 29.9001 -21.2719 GPRESSAVG: 49933000 3.50952 32.1766 -34.5053 32.5208 6.0081 29.6067 -34.9063 28.5125 -21.0828 TIMING: 49933000 CPU: 63183.8, 0.00843262/step Wall: 63183.8, 0.00843262/step, 0.15694 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49933000 1879.4779 10304.3553 6877.2147 88.6781 -67726.7257 -635.5621 0.0000 0.0000 21912.9485 -27299.6134 309.7108 -49212.5619 -27128.5387 309.9662 -74.4030 -49.8050 311944.1285 -3.5521 -3.8551 PRESSURE: 49933500 -98.0796 -41.2635 163.664 -41.2635 -160.614 -33.0968 163.664 -33.0968 60.3118 GPRESSURE: 49933500 -4.42166 160.069 163.648 -259.926 -199.71 29.8597 192.941 29.2681 100.528 PRESSAVG: 49933500 20.1305 74.612 -3.15518 74.612 9.17974 51.6984 -3.15518 51.6984 -15.9709 GPRESSAVG: 49933500 22.5995 73.6296 -4.07627 74.618 8.7015 51.9706 -1.38231 52.5993 -17.1406 TIMING: 49933500 CPU: 63188.1, 0.00842568/step Wall: 63188.1, 0.00842568/step, 0.155641 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49933500 1905.3906 10361.0398 6831.9509 92.1691 -67554.9411 -781.1705 0.0000 0.0000 22088.7861 -27056.7750 312.1960 -49145.5611 -26882.3229 310.7723 -66.1273 -34.5348 309811.2437 4.4465 4.7201 PRESSURE: 49934000 -234.243 74.8079 64.6887 74.8079 -257.075 364.121 64.6887 364.121 289.455 GPRESSURE: 49934000 -327.988 107.956 -81.5746 -86.326 -206.285 408.33 19.4666 399.632 297.935 PRESSAVG: 49934000 12.8545 18.328 -18.4127 18.328 18.6376 29.3134 -18.4127 29.3134 13.5512 GPRESSAVG: 49934000 13.0674 16.1613 -18.9309 16.8708 19.2575 30.3385 -21.1525 29.5954 14.544 TIMING: 49934000 CPU: 63192.3, 0.00848572/step Wall: 63192.3, 0.00848572/step, 0.155572 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49934000 1814.5900 10463.4944 6811.8326 88.3700 -67903.0436 -714.1903 0.0000 0.0000 22147.3599 -27291.5870 313.0239 -49438.9469 -27114.8908 312.0019 -67.2874 -78.7795 311188.6976 15.0144 15.6230 LDB: ============= START OF LOAD BALANCING ============== 63196.8 LDB: ============== END OF LOAD BALANCING =============== 63196.8 LDB: =============== DONE WITH MIGRATION ================ 63196.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63197.1 LDB: Largest compute 1414 load 0.041133 is 13.7% of average load 0.300105 LDB: Average compute 0.010289 is 3.4% of average load 0.300105 LDB: TIME 63197.1 LOAD: AVG 0.300105 MAX 0.330364 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63197.1 LOAD: AVG 0.300105 MAX 0.330364 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63197.1 LOAD: AVG 0.300105 MAX 0.316367 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63197.1 LDB: =============== DONE WITH MIGRATION ================ 63197.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49934500 -326.295 164.77 -317.486 164.77 -302.175 -171.333 -317.486 -171.333 3.28978 GPRESSURE: 49934500 -277.311 -28.5003 -407.728 -12.0004 -472.648 -182.519 -244.738 -231.32 185.551 PRESSAVG: 49934500 -50.7946 -36.1187 3.76319 -36.1187 47.8412 81.6931 3.76319 81.6931 5.77162 GPRESSAVG: 49934500 -50.8158 -37.4225 3.35409 -38.9408 46.4902 80.7763 5.46309 80.6007 5.82434 TIMING: 49934500 CPU: 63196.5, 0.00842417/step Wall: 63196.5, 0.00842417/step, 0.153273 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49934500 1909.4556 10443.6562 6817.9455 84.6324 -67795.9565 -748.9975 0.0000 0.0000 21924.4443 -27364.8200 309.8733 -49289.2643 -27185.7437 311.5269 -208.3933 -188.1359 310229.2229 0.9394 0.4996 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 -170.007 -275.126 -358.999 -275.126 -132.853 236.101 -358.999 236.101 -30.4448 GPRESSURE: 49935000 -250.184 -124.552 -345.693 -207.557 -35.9428 278.916 -184.344 234.791 -32.7738 PRESSAVG: 49935000 -52.5969 -46.8562 -9.78483 -46.8562 17.0469 55.4362 -9.78483 55.4362 -2.83202 GPRESSAVG: 49935000 -52.1616 -46.5897 -7.38549 -47.0017 16.9857 56.3329 -13.35 54.4211 -3.34013 TIMING: 49935000 CPU: 63200.7, 0.00844946/step Wall: 63200.7, 0.00844946/step, 0.15256 hours remaining, 3894.156250 MB of memory 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 1827.9246 10353.1734 6835.8873 89.8111 -67793.8219 -756.3803 0.0000 0.0000 21984.7895 -27458.6164 310.7262 -49443.4058 -27292.7955 310.7506 -111.1013 -106.3001 310120.3235 -12.7940 -12.8387 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49935000 PRESSURE: 49935500 -152.467 -361.169 -17.3346 -361.169 -497.623 -62.4424 -17.3346 -62.4424 321.444 GPRESSURE: 49935500 -300.288 -199.153 -9.98581 -54.4784 -244.603 -46.3618 -299.496 -223.052 375.65 PRESSAVG: 49935500 -6.74586 -27.7804 -76.1774 -27.7804 0.228959 37.5793 -76.1774 37.5793 27.4821 GPRESSAVG: 49935500 -5.9719 -26.1946 -76.924 -27.0943 0.251063 37.4548 -72.7464 38.9886 26.5944 TIMING: 49935500 CPU: 63204.9, 0.00841638/step Wall: 63204.9, 0.00841638/step, 0.150793 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49935500 1835.1938 10221.8271 6843.7047 75.4609 -67904.6892 -671.1004 0.0000 0.0000 22011.5104 -27588.0927 311.1038 -49599.6031 -27425.2387 309.6191 -109.5484 -56.4138 309454.0724 6.9884 6.9579 LDB: ============= START OF LOAD BALANCING ============== 63210.3 LDB: ============== END OF LOAD BALANCING =============== 63210.3 LDB: =============== DONE WITH MIGRATION ================ 63210.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63210.6 LDB: Largest compute 89 load 0.041078 is 13.7% of average load 0.299125 LDB: Average compute 0.010214 is 3.4% of average load 0.299125 LDB: TIME 63210.6 LOAD: AVG 0.299125 MAX 0.319302 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63210.6 LOAD: AVG 0.299125 MAX 0.319302 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63210.6 LOAD: AVG 0.299125 MAX 0.314999 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63210.6 LDB: =============== DONE WITH MIGRATION ================ 63210.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49936000 -267.908 225.235 31.5213 225.235 -287.917 -193.453 31.5213 -193.453 14.3598 GPRESSURE: 49936000 -281.955 -15.582 46.3877 334.25 -197.944 -143.609 -211.41 -263 10.6042 PRESSAVG: 49936000 -58.6368 26.1731 -45.5025 26.1731 60.6345 -25.4484 -45.5025 -25.4484 14.0014 GPRESSAVG: 49936000 -58.8208 24.9765 -45.6225 24.8322 58.9335 -23.7928 -43.9208 -23.1021 14.5008 TIMING: 49936000 CPU: 63209.1, 0.00839943/step Wall: 63209.1, 0.00839943/step, 0.149323 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49936000 1872.2513 10256.7628 6844.5374 76.0481 -67891.7581 -610.7662 0.0000 0.0000 22061.6537 -27391.2709 311.8125 -49452.9247 -27220.4754 309.0570 -180.4884 -156.4316 311654.5683 5.3331 4.8712 PRESSURE: 49936500 -173.621 36.2992 74.3708 36.2992 -204.622 173.426 74.3708 173.426 37.1581 GPRESSURE: 49936500 -133.155 53.1189 24.3977 24.6105 -204.083 44.2403 -83.0778 181.101 76.5198 PRESSAVG: 49936500 -13.1987 61.5755 -55.9391 61.5755 8.61267 -33.0602 -55.9391 -33.0602 13.1414 GPRESSAVG: 49936500 -14.7552 65.0884 -55.0595 60.3094 8.9364 -30.5908 -58.7865 -32.6578 14.0338 TIMING: 49936500 CPU: 63213.3, 0.00841149/step Wall: 63213.3, 0.00841149/step, 0.148369 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49936500 1873.5981 10365.0018 6800.5242 78.4046 -67615.1132 -720.6174 0.0000 0.0000 21871.4504 -27346.7515 309.1243 -49218.2019 -27170.6950 310.6443 -113.6950 -86.9062 309695.2086 2.8518 2.7383 PRESSURE: 49937000 -245.157 386.118 840.876 386.118 464.973 -390.139 840.876 -390.139 952.293 GPRESSURE: 49937000 12.9994 220.821 834.246 326.494 371.08 -407.304 837.442 -299.27 825.481 PRESSAVG: 49937000 60.7338 9.10345 13.008 9.10345 14.4883 -40.8153 13.008 -40.8153 -8.87798 GPRESSAVG: 49937000 61.679 7.29179 12.0555 10.1152 14.7916 -39.9238 12.0542 -40.4072 -9.24144 TIMING: 49937000 CPU: 63217.6, 0.00846928/step Wall: 63217.6, 0.00846928/step, 0.148212 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49937000 1901.1454 10317.2950 6853.2259 70.6365 -67879.9991 -504.5071 0.0000 0.0000 21938.3155 -27303.8879 310.0693 -49242.2034 -27137.6350 311.2544 390.7031 403.1869 308961.0973 22.1147 22.4097 PRESSURE: 49937500 -612.698 -191.67 31.5285 -191.67 -246.975 -146.344 31.5285 -146.344 460.757 GPRESSURE: 49937500 -558.664 -139.659 74.2561 -110.908 -215.779 -182.127 -68.6581 -185.214 423.445 PRESSAVG: 49937500 -4.51149 87.107 34.4899 87.107 18.4332 -22.336 34.4899 -22.336 17.1971 GPRESSAVG: 49937500 -4.48327 87.9938 35.0387 88.7874 20.2236 -20.9976 32.8372 -24.5867 18.5717 TIMING: 49937500 CPU: 63221.8, 0.00839085/step Wall: 63221.8, 0.00839085/step, 0.145675 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49937500 1856.2301 10403.0416 6827.9052 90.0145 -68027.5050 -566.0702 0.0000 0.0000 22151.2014 -27265.1826 313.0782 -49416.3839 -27091.8804 310.9578 -132.9718 -116.9997 309751.5202 10.3729 11.4374 LDB: ============= START OF LOAD BALANCING ============== 63223.7 LDB: ============== END OF LOAD BALANCING =============== 63223.7 LDB: =============== DONE WITH MIGRATION ================ 63223.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63224.1 LDB: Largest compute 1458 load 0.042332 is 14.1% of average load 0.301091 LDB: Average compute 0.010297 is 3.4% of average load 0.301091 LDB: TIME 63224.1 LOAD: AVG 0.301091 MAX 0.325793 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63224.1 LOAD: AVG 0.301091 MAX 0.325793 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63224.1 LOAD: AVG 0.301091 MAX 0.317063 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63224.1 LDB: =============== DONE WITH MIGRATION ================ 63224.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49938000 -10.2812 13.6407 80.0353 13.6407 -386.97 132.727 80.0353 132.727 348.025 GPRESSURE: 49938000 -66.6048 -187.288 205.037 193.574 -252.814 196.355 -53.1947 110.605 301.537 PRESSAVG: 49938000 -38.6379 24.5801 -26.6915 24.5801 79.7149 7.90554 -26.6915 7.90554 -34.8994 GPRESSAVG: 49938000 -38.5099 24.0365 -26.1986 22.5819 79.6781 7.77352 -25.478 7.69676 -34.3468 TIMING: 49938000 CPU: 63226, 0.00848651/step Wall: 63226, 0.00848652/step, 0.146157 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49938000 1829.2992 10291.9924 6805.9381 104.3758 -67712.0501 -659.2344 0.0000 0.0000 22062.9162 -27276.7628 311.8304 -49339.6790 -27098.7176 311.6471 -16.4089 -5.9606 311374.9844 2.0592 2.2738 PRESSURE: 49938500 -122.051 -265.015 0.0694273 -265.015 -145.473 -302.287 0.0694274 -302.287 148.618 GPRESSURE: 49938500 -222.149 -293.288 -76.3219 -260.12 -90.7592 -217.73 -110.836 -280.985 268.611 PRESSAVG: 49938500 -9.21887 -62.1362 -32.5552 -62.1362 -26.531 -65.906 -32.5552 -65.906 -28.7876 GPRESSAVG: 49938500 -8.81982 -60.5435 -33.1063 -62.0536 -27.5159 -66.9822 -30.1236 -64.8471 -30.151 TIMING: 49938500 CPU: 63230.3, 0.00850644/step Wall: 63230.3, 0.00850644/step, 0.145318 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49938500 1864.9132 10250.2920 6845.3906 76.6993 -67469.3059 -700.9742 0.0000 0.0000 21927.5392 -27205.4458 309.9170 -49132.9850 -27044.6802 309.8334 -39.6354 -14.7657 311817.6329 -21.5125 -22.1622 PRESSURE: 49939000 -11.438 205.683 -137.573 205.683 -265.38 -132.446 -137.573 -132.446 173.453 GPRESSURE: 49939000 37.7191 156.071 -107.223 167.736 -229.999 -185.328 -17.5585 36.8184 111.251 PRESSAVG: 49939000 -50.7535 9.99033 -75.4758 9.99033 -2.19596 1.729 -75.4758 1.729 -4.65334 GPRESSAVG: 49939000 -50.5366 9.55408 -76.2825 10.6252 -2.42282 3.28732 -77.8863 1.21712 -3.55535 TIMING: 49939000 CPU: 63234.5, 0.00841643/step Wall: 63234.5, 0.00841643/step, 0.142612 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49939000 1885.5181 10347.4815 6803.3244 75.1925 -67708.9722 -628.5498 0.0000 0.0000 21896.0925 -27329.9129 309.4725 -49226.0054 -27162.1017 309.9272 -34.4550 -27.0097 311121.8979 -19.2009 -18.8383 LDB: ============= START OF LOAD BALANCING ============== 63237.3 LDB: ============== END OF LOAD BALANCING =============== 63237.3 LDB: =============== DONE WITH MIGRATION ================ 63237.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63237.6 LDB: Largest compute 1194 load 0.042065 is 14.1% of average load 0.299237 LDB: Average compute 0.010228 is 3.4% of average load 0.299237 LDB: TIME 63237.6 LOAD: AVG 0.299237 MAX 0.324414 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63237.6 LOAD: AVG 0.299237 MAX 0.324414 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63237.6 LOAD: AVG 0.299237 MAX 0.315036 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63237.6 LDB: =============== DONE WITH MIGRATION ================ 63237.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49939500 -258.9 19.2997 -212.556 19.2997 193.617 -338.416 -212.556 -338.416 121.019 GPRESSURE: 49939500 -78.1813 15.9717 -377.777 -89.0632 179.635 -378.321 -252.279 -380.905 17.1432 PRESSAVG: 49939500 0.131869 45.6905 -37.5681 45.6905 -25.266 -29.2229 -37.5681 -29.2229 -25.6502 GPRESSAVG: 49939500 0.00429038 44.8093 -36.3162 46.8878 -22.6682 -28.7269 -37.3385 -29.1777 -26.6204 TIMING: 49939500 CPU: 63238.7, 0.0084851/step Wall: 63238.7, 0.00848511/step, 0.142597 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49939500 1872.2944 10297.4448 6823.7946 86.7389 -67809.5038 -605.3320 0.0000 0.0000 22108.3798 -27226.1835 312.4729 -49334.5632 -27057.6980 310.5443 18.5786 39.5323 310514.4615 -16.9281 -16.4281 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 -3.6802 -241.741 282.34 -241.741 -491.076 72.9543 282.34 72.9543 34.4141 GPRESSURE: 49940000 -10.646 -12.5071 141.726 -58.479 -459.153 39.0647 286.462 -12.5799 107.168 PRESSAVG: 49940000 9.26732 3.3667 -60.111 3.3667 -49.9658 -77.0267 -60.111 -77.0267 52.3449 GPRESSAVG: 49940000 9.60272 1.92188 -59.5169 3.00112 -51.6999 -76.2453 -61.8455 -77.416 53.7978 TIMING: 49940000 CPU: 63243, 0.00852717/step Wall: 63243, 0.00852717/step, 0.142119 hours remaining, 3894.156250 MB of memory 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 1886.7402 10230.5702 6813.3753 85.1785 -68040.6362 -434.7469 0.0000 0.0000 22139.6869 -27319.8320 312.9154 -49459.5189 -27155.5899 310.7772 -153.4475 -120.8768 310977.5843 3.8821 3.9002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49940000 PRESSURE: 49940500 180.601 -62.9688 -57.4234 -62.9688 225.208 184.776 -57.4234 184.776 -3.34919 GPRESSURE: 49940500 278.822 -89.7763 191.955 -68.9323 192.634 244.128 -88.2783 150.53 -49.253 PRESSAVG: 49940500 36.4727 -2.58107 -12.4549 -2.58107 -110.162 -24.6077 -12.4549 -24.6077 -17.8245 GPRESSAVG: 49940500 36.3653 -1.57619 -12.165 -4.11257 -109.494 -23.9853 -13.3268 -24.9095 -18.2342 TIMING: 49940500 CPU: 63247.2, 0.00850674/step Wall: 63247.2, 0.00850674/step, 0.140598 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49940500 1798.0598 10300.1942 6871.1810 82.5026 -67833.0132 -533.7536 0.0000 0.0000 21913.3420 -27401.4872 309.7163 -49314.8292 -27227.8550 309.5187 134.1533 140.7341 310608.8696 -30.5045 -30.4543 LDB: ============= START OF LOAD BALANCING ============== 63250.9 LDB: ============== END OF LOAD BALANCING =============== 63250.9 LDB: =============== DONE WITH MIGRATION ================ 63250.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63251.3 LDB: Largest compute 1282 load 0.041773 is 13.9% of average load 0.300221 LDB: Average compute 0.010243 is 3.4% of average load 0.300221 LDB: TIME 63251.3 LOAD: AVG 0.300221 MAX 0.329529 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63251.3 LOAD: AVG 0.300221 MAX 0.329529 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63251.3 LOAD: AVG 0.300221 MAX 0.316205 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63251.3 LDB: =============== DONE WITH MIGRATION ================ 63251.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49941000 -219.734 -81.5875 -65.199 -81.5875 -336.506 -64.5457 -65.199 -64.5457 -629.047 GPRESSURE: 49941000 -160.544 -106.9 38.4127 -123.802 -343.257 -146.282 198.229 -179.13 -539.081 PRESSAVG: 49941000 41.6749 -6.36533 -56.726 -6.36533 -98.2367 -3.76456 -56.726 -3.76456 13.67 GPRESSAVG: 49941000 36.989 -5.59666 -56.7726 -5.09545 -97.1883 -5.28118 -56.1391 -3.70037 12.8402 TIMING: 49941000 CPU: 63251.5, 0.00856474/step Wall: 63251.5, 0.00856474/step, 0.140367 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49941000 1919.1181 10301.5227 6801.2251 96.3372 -67662.6739 -740.3332 0.0000 0.0000 22081.3929 -27203.4111 312.0915 -49284.8039 -27028.5354 310.5544 -395.0956 -347.6274 309760.3079 -14.2973 -15.7864 PRESSURE: 49941500 -301.958 1.56012 -108.126 1.56012 -506.753 178.838 -108.126 178.838 -26.2217 GPRESSURE: 49941500 -278.399 191.591 22.317 -188.165 -514.406 143.615 -153.114 124.054 21.1776 PRESSAVG: 49941500 -15.2798 8.37967 15.4297 8.37967 -13.6432 55.4248 15.4297 55.4248 14.0599 GPRESSAVG: 49941500 -13.3096 8.91961 12.9662 5.74129 -15.7948 53.8177 16.1643 57.8642 12.8728 TIMING: 49941500 CPU: 63255.7, 0.00843901/step Wall: 63255.7, 0.00843901/step, 0.137134 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49941500 1903.2377 10283.2217 6856.8405 92.8012 -67851.6890 -654.4457 0.0000 0.0000 21931.0415 -27438.9922 309.9665 -49370.0336 -27272.3645 311.2379 -278.3111 -257.2093 309967.7468 -4.9543 -5.4106 PRESSURE: 49942000 -51.2956 -435.458 -347.45 -435.458 -14.9401 326.88 -347.45 326.88 -491.062 GPRESSURE: 49942000 137.748 -440.717 -378.181 -182.173 -64.6407 301.833 -611.408 434.115 -476.078 PRESSAVG: 49942000 31.6144 2.41796 0.310992 2.41796 -51.5027 -52.2326 0.310992 -52.2326 15.3441 GPRESSAVG: 49942000 29.5459 3.23705 1.98631 4.71232 -50.7148 -52.6546 0.878833 -51.9047 17.4005 TIMING: 49942000 CPU: 63260, 0.00856111/step Wall: 63260, 0.00856111/step, 0.137929 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49942000 1840.9850 10294.4793 6807.3058 75.7852 -67821.4179 -590.1552 0.0000 0.0000 21813.9870 -27579.0308 308.3121 -49393.0178 -27407.0151 308.9871 -185.7658 -134.3236 310937.9528 -1.5147 -1.2561 LDB: ============= START OF LOAD BALANCING ============== 63264.5 LDB: ============== END OF LOAD BALANCING =============== 63264.5 LDB: =============== DONE WITH MIGRATION ================ 63264.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63264.8 LDB: Largest compute 89 load 0.046041 is 15.4% of average load 0.299813 LDB: Average compute 0.010251 is 3.4% of average load 0.299813 LDB: TIME 63264.8 LOAD: AVG 0.299813 MAX 0.324407 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63264.9 LOAD: AVG 0.299813 MAX 0.324407 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63264.9 LOAD: AVG 0.299813 MAX 0.316255 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63264.9 LDB: =============== DONE WITH MIGRATION ================ 63264.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49942500 -198.956 -76.8608 95.6864 -76.8608 974.623 105.98 95.6864 105.98 -248.56 GPRESSURE: 49942500 24.5685 -215.355 0.960284 57.8628 793.44 184.867 -28.3797 62.1565 -276.205 PRESSAVG: 49942500 67.7404 -37.5442 -27.588 -37.5442 -15.2551 62.6575 -27.588 62.6575 21.2198 GPRESSAVG: 49942500 68.0404 -37.4447 -24.9221 -38.0087 -17.4244 62.2889 -28.8561 63.0152 22.3929 TIMING: 49942500 CPU: 63264.2, 0.00844608/step Wall: 63264.2, 0.00844608/step, 0.134903 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49942500 1889.8875 10306.6769 6781.8859 76.0893 -67869.1801 -494.2229 0.0000 0.0000 22051.9416 -27256.9218 311.6753 -49308.8634 -27078.1746 310.0317 175.7024 180.6012 310507.4129 24.5684 24.3363 PRESSURE: 49943000 -298.043 -9.97357 -34.4264 -9.97357 -453.62 -573.825 -34.4264 -573.825 -538.3 GPRESSURE: 49943000 -268.761 -126.424 20.419 91.7199 -419.348 -501.231 -211.021 -424.842 -552.12 PRESSAVG: 49943000 18.4139 -57.4342 0.227013 -57.4342 -44.147 57.825 0.227013 57.825 -8.52562 GPRESSAVG: 49943000 19.7152 -57.4608 -0.723203 -55.6435 -43.8053 60.9269 3.21536 54.7477 -10.0739 TIMING: 49943000 CPU: 63268.5, 0.00843032/step Wall: 63268.5, 0.00843032/step, 0.13348 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49943000 1898.9730 10385.4159 6832.8517 79.9671 -67733.5888 -706.0542 0.0000 0.0000 21778.1429 -27464.2923 307.8055 -49242.4352 -27287.5691 309.6343 -429.9877 -413.4094 310496.4961 -11.4196 -11.3880 PRESSURE: 49943500 -179.29 -151.811 -35.5359 -151.811 -426.231 290.91 -35.5359 290.91 -258.419 GPRESSURE: 49943500 -114.878 -211.383 248.986 -129.187 -364.255 310.347 -288.529 54.219 -284.53 PRESSAVG: 49943500 41.2448 49.7324 -43.8668 49.7324 -54.0125 83.0981 -43.8668 83.0981 19.7917 GPRESSAVG: 49943500 40.4216 50.3839 -42.5286 49.1857 -52.0208 81.6104 -43.9218 84.8555 19.1595 TIMING: 49943500 CPU: 63272.7, 0.00839659/step Wall: 63272.7, 0.00839659/step, 0.13178 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49943500 1875.7650 10326.2008 6819.2658 84.6005 -67633.1401 -613.6714 0.0000 0.0000 21864.4385 -27276.5409 309.0251 -49140.9793 -27112.5792 309.7052 -287.9799 -254.5542 310932.4565 2.3413 2.5201 LDB: ============= START OF LOAD BALANCING ============== 63278 LDB: ============== END OF LOAD BALANCING =============== 63278 LDB: =============== DONE WITH MIGRATION ================ 63278 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63278.3 LDB: Largest compute 89 load 0.042823 is 14.3% of average load 0.299285 LDB: Average compute 0.010224 is 3.4% of average load 0.299285 LDB: TIME 63278.3 LOAD: AVG 0.299285 MAX 0.327363 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63278.3 LOAD: AVG 0.299285 MAX 0.327363 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63278.3 LOAD: AVG 0.299285 MAX 0.31551 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63278.3 LDB: =============== DONE WITH MIGRATION ================ 63278.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49944000 163.025 -28.0855 -276.547 -28.0855 187.298 302.949 -276.547 302.949 18.7468 GPRESSURE: 49944000 -7.15045 -205.427 -75.8202 75.4023 496.192 328.095 -307.711 325.188 -32.2403 PRESSAVG: 49944000 19.3532 38.0679 -28.7781 38.0679 12.3371 50.3453 -28.7781 50.3453 -15.803 GPRESSAVG: 49944000 19.0122 37.8076 -27.742 39.2119 12.3566 50.7564 -31.6443 51.859 -16.3104 TIMING: 49944000 CPU: 63276.9, 0.00843749/step Wall: 63276.9, 0.00843749/step, 0.13125 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49944000 1875.6805 10391.4468 6829.0170 71.2076 -67972.7247 -483.2613 0.0000 0.0000 22074.9570 -27213.6770 312.0006 -49288.6340 -27046.9095 310.8816 123.0233 152.2673 311006.7341 5.2957 5.0195 PRESSURE: 49944500 -198.741 -12.6756 132.052 -12.6756 187.479 -65.1197 132.052 -65.1197 -164.6 GPRESSURE: 49944500 -231.394 -191.136 143.614 99.82 98.9006 56.0816 110.526 -31.4751 3.94803 PRESSAVG: 49944500 6.35273 -5.61558 6.43404 -5.61558 0.956864 31.0824 6.43404 31.0824 8.42046 GPRESSAVG: 49944500 6.85426 -5.37521 3.16557 -5.39345 0.807381 31.7696 7.53749 32.294 7.93589 TIMING: 49944500 CPU: 63281.1, 0.00838885/step Wall: 63281.1, 0.00838885/step, 0.129328 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49944500 1846.4813 10297.7661 6878.0360 82.9534 -67667.1101 -763.4132 0.0000 0.0000 21940.1621 -27385.1245 310.0954 -49325.2866 -27218.8446 311.3068 -58.6208 -42.8485 310658.4632 5.2434 5.1992 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 55.6611 -14.1024 333.103 -14.1024 22.8212 200.163 333.103 200.163 35.6275 GPRESSURE: 49945000 153.164 246.923 249.245 27.8453 -68.1495 69.0659 422.171 355.594 84.8017 PRESSAVG: 49945000 28.6357 6.90633 -39.6929 6.90633 0.553462 80.7683 -39.6929 80.7683 2.75301 GPRESSAVG: 49945000 26.4779 7.06219 -38.4663 7.37598 0.242292 80.5359 -41.1747 80.7116 3.52214 TIMING: 49945000 CPU: 63285.3, 0.00845932/step Wall: 63285.3, 0.00845931/step, 0.12924 hours remaining, 3894.156250 MB of memory 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 1881.4824 10389.2500 6793.0144 85.7299 -67638.1352 -796.7632 0.0000 0.0000 21875.5033 -27409.9184 309.1815 -49285.4217 -27239.6203 309.0351 38.0366 56.6053 310621.1290 10.6474 10.0808 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49945000 PRESSURE: 49945500 11.0719 91.5827 26.1236 91.5827 163.107 10.7904 26.1236 10.7904 -359.613 GPRESSURE: 49945500 133.852 129.292 -38.2734 -40.0639 108.755 -0.614053 209.248 -146.161 -314.07 PRESSAVG: 49945500 -16.8219 39.4698 -49.7992 39.4698 -45.5905 6.22309 -49.7992 6.22309 -2.81504 GPRESSAVG: 49945500 -16.2721 40.9558 -48.4575 37.9862 -44.8981 5.36068 -50.2253 8.04304 -2.81246 TIMING: 49945500 CPU: 63289.5, 0.00839068/step Wall: 63289.5, 0.00839069/step, 0.127026 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49945500 1851.2076 10299.4550 6848.9485 85.3863 -67648.1953 -714.4408 0.0000 0.0000 21739.1571 -27538.4815 307.2545 -49277.6386 -27368.7094 308.6011 -61.8115 -23.8211 311667.4644 -21.7425 -21.3276 LDB: ============= START OF LOAD BALANCING ============== 63291.5 LDB: ============== END OF LOAD BALANCING =============== 63291.5 LDB: =============== DONE WITH MIGRATION ================ 63291.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63291.8 LDB: Largest compute 1194 load 0.041802 is 13.9% of average load 0.300069 LDB: Average compute 0.010219 is 3.4% of average load 0.300069 LDB: TIME 63291.8 LOAD: AVG 0.300069 MAX 0.316755 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63291.8 LOAD: AVG 0.300069 MAX 0.316755 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63291.8 LOAD: AVG 0.300069 MAX 0.315925 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63291.8 LDB: =============== DONE WITH MIGRATION ================ 63291.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49946000 50.0139 -152.186 -88.148 -152.186 471.767 -224.772 -88.148 -224.772 -67.9946 GPRESSURE: 49946000 83.7063 -135.916 -196.137 -27.7075 409.224 -284.485 -37.385 -153.48 -34.5327 PRESSAVG: 49946000 11.633 50.8047 -24.7303 50.8047 -48.22 -4.01025 -24.7303 -4.01025 10.3768 GPRESSAVG: 49946000 11.7056 51.3398 -25.0523 51.2066 -48.8074 -4.26687 -23.9292 -4.4185 11.8707 TIMING: 49946000 CPU: 63293.6, 0.00830887/step Wall: 63293.6, 0.00830887/step, 0.124633 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49946000 1908.6740 10352.0234 6851.9502 94.7959 -68030.0530 -428.8466 0.0000 0.0000 21885.2960 -27366.1601 309.3199 -49251.4560 -27190.2069 309.6293 151.2622 152.7992 311180.4702 -8.7367 -8.4104 PRESSURE: 49946500 6.72562 -403.982 -169.037 -403.982 -550.133 472.81 -169.037 472.81 -561.744 GPRESSURE: 49946500 64.4912 -253.748 -40.3441 -328.758 -597.915 511.031 -79.6288 514.825 -507.403 PRESSAVG: 49946500 37.7092 -11.1022 26.6484 -11.1022 -72.4368 11.6965 26.6484 11.6965 -11.3917 GPRESSAVG: 49946500 38.0895 -11.2242 26.0983 -9.19767 -72.2992 11.8398 28.8094 12.3312 -12.7986 TIMING: 49946500 CPU: 63297.8, 0.0082758/step Wall: 63297.8, 0.0082758/step, 0.122988 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49946500 1882.4693 10359.3603 6811.1073 84.8491 -67955.2692 -518.9628 0.0000 0.0000 21773.7273 -27562.7187 307.7431 -49336.4460 -27380.4523 308.9339 -368.3837 -346.9424 310967.6560 -15.3731 -15.6694 PRESSURE: 49947000 -261.859 109.461 232.578 109.461 301.271 -494.573 232.578 -494.573 477.442 GPRESSURE: 49947000 -198.969 135.007 45.4159 135.617 309.206 -274.977 152.063 -432.908 432.538 PRESSAVG: 49947000 -13.3017 8.8669 -105.211 8.8669 -13.6184 -15.1664 -105.211 -15.1664 -18.5003 GPRESSAVG: 49947000 -13.5838 9.26196 -104.561 10.8861 -12.3552 -15.5906 -104.792 -13.8568 -17.5628 TIMING: 49947000 CPU: 63302, 0.00833969/step Wall: 63302, 0.00833969/step, 0.122779 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49947000 1828.5525 10405.5254 6797.2360 76.5204 -67941.0384 -532.5175 0.0000 0.0000 22047.9611 -27317.7605 311.6190 -49365.7216 -27145.1379 309.1803 172.2845 180.9248 311497.5882 -15.1401 -14.5006 LDB: ============= START OF LOAD BALANCING ============== 63304.8 LDB: ============== END OF LOAD BALANCING =============== 63304.8 LDB: =============== DONE WITH MIGRATION ================ 63304.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63305.1 LDB: Largest compute 130 load 0.041666 is 14.0% of average load 0.297943 LDB: Average compute 0.010187 is 3.4% of average load 0.297943 LDB: TIME 63305.1 LOAD: AVG 0.297943 MAX 0.320549 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63305.1 LOAD: AVG 0.297943 MAX 0.320549 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63305.1 LOAD: AVG 0.297943 MAX 0.314158 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63305.1 LDB: =============== DONE WITH MIGRATION ================ 63305.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49947500 -80.4571 94.9459 242.165 94.9459 284.885 290.339 242.165 290.339 -588.927 GPRESSURE: 49947500 -188.03 62.9007 135.626 215.745 250.937 263.967 335.776 120.203 -424.209 PRESSAVG: 49947500 31.4357 -15.602 -55.233 -15.602 -38.1054 4.3071 -55.233 4.3071 33.712 GPRESSAVG: 49947500 31.2858 -15.2649 -54.9437 -15.8378 -40.0606 4.24847 -56.233 3.94567 33.1881 TIMING: 49947500 CPU: 63306.2, 0.00840579/step Wall: 63306.2, 0.00840579/step, 0.122584 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49947500 1882.4338 10533.5067 6783.8496 92.8732 -67804.6699 -455.8336 0.0000 0.0000 21873.9286 -27093.9116 309.1593 -48967.8402 -26929.0546 310.5450 -128.1664 -120.4337 311732.1783 9.0141 8.1378 PRESSURE: 49948000 -295.833 17.9165 380.965 17.9165 174.687 -303.043 380.965 -303.043 -548.208 GPRESSURE: 49948000 -385.319 -53.1809 445.526 16.5771 295.072 -216.202 538.029 -207.819 -522.351 PRESSAVG: 49948000 -33.8947 -98.9952 -23.9323 -98.9952 17.02 -5.38692 -23.9323 -5.38692 -11.8045 GPRESSAVG: 49948000 -34.9296 -101.477 -24.5705 -97.6953 16.7884 -5.51262 -24.116 -5.57649 -10.2361 TIMING: 49948000 CPU: 63310.3, 0.00836973/step Wall: 63310.3, 0.00836973/step, 0.120896 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49948000 1887.0760 10236.1171 6869.4548 88.4795 -67598.6339 -687.0150 0.0000 0.0000 21943.2085 -27261.3129 310.1385 -49204.5215 -27075.1168 310.5189 -223.1179 -204.1994 311444.6042 -9.5597 -9.4591 PRESSURE: 49948500 167.675 106.235 -65.586 106.235 142.152 6.33011 -65.586 6.33011 -536.046 GPRESSURE: 49948500 60.7828 141.253 -107.141 54.2131 214.537 -18.7065 -78.8168 -60.5315 -494.282 PRESSAVG: 49948500 17.709 -51.2384 8.13413 -51.2384 -20.898 29.8355 8.13413 29.8355 -22.4118 GPRESSAVG: 49948500 18.2654 -51.7211 6.6219 -52.4771 -22.8615 31.0389 8.27795 30.7794 -22.9331 TIMING: 49948500 CPU: 63314.5, 0.00838466/step Wall: 63314.5, 0.00838466/step, 0.119947 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49948500 1870.4553 10305.7477 6859.7989 76.6479 -67778.0713 -623.7481 0.0000 0.0000 21841.5674 -27447.6023 308.7019 -49289.1697 -27286.6000 309.9595 -75.4063 -72.9874 310304.8170 -8.5336 -9.1764 LDB: ============= START OF LOAD BALANCING ============== 63318.2 LDB: ============== END OF LOAD BALANCING =============== 63318.2 LDB: =============== DONE WITH MIGRATION ================ 63318.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63318.5 LDB: Largest compute 1106 load 0.041933 is 14.0% of average load 0.299052 LDB: Average compute 0.010241 is 3.4% of average load 0.299052 LDB: TIME 63318.5 LOAD: AVG 0.299052 MAX 0.324384 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63318.5 LOAD: AVG 0.299052 MAX 0.324384 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63318.5 LOAD: AVG 0.299052 MAX 0.315391 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63318.5 LDB: =============== DONE WITH MIGRATION ================ 63318.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49949000 263.636 -146.812 44.8506 -146.812 306.427 -323.442 44.8506 -323.442 732.741 GPRESSURE: 49949000 430.694 -298.049 98.1928 66.8136 221.455 -426.026 -211.03 -120.587 708.354 PRESSAVG: 49949000 -14.4781 -32.6596 -2.19536 -32.6596 -8.42177 2.39134 -2.19536 2.39134 -39.8747 GPRESSAVG: 49949000 -15.5085 -32.7666 -1.79785 -29.6553 -8.86277 1.74808 -2.24248 0.831161 -39.6905 TIMING: 49949000 CPU: 63318.7, 0.00840385/step Wall: 63318.7, 0.00840385/step, 0.119055 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49949000 1828.6063 10375.1607 6810.8022 75.4570 -67870.8515 -536.1066 0.0000 0.0000 21924.2931 -27392.6388 309.8711 -49316.9320 -27226.5294 308.9089 434.2679 453.5013 310032.5500 -20.9248 -21.3539 PRESSURE: 49949500 793.322 314.19 51.5219 314.19 453.745 -203.083 51.5219 -203.083 178.837 GPRESSURE: 49949500 785.379 216.28 -142.881 89.7231 500.781 -182.847 -103.016 -180.047 239.625 PRESSAVG: 49949500 -4.37713 2.02379 -14.9877 2.02379 -7.15995 9.84141 -14.9877 9.84141 2.44207 GPRESSAVG: 49949500 -4.00387 0.117576 -16.6672 1.50066 -6.79184 8.39437 -12.5109 10.5455 0.333735 TIMING: 49949500 CPU: 63323, 0.00843033/step Wall: 63323, 0.00843033/step, 0.118259 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49949500 1835.7936 10336.1039 6833.5414 89.7816 -67928.5186 -598.7415 0.0000 0.0000 22147.8187 -27284.2210 313.0304 -49432.0397 -27108.7077 310.3709 475.3012 508.5949 309850.9485 -3.0317 -3.4873 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 94.2963 -459.905 -140.721 -459.905 308.998 -195.276 -140.721 -195.276 -121.246 GPRESSURE: 49950000 171.652 -315.297 -164.928 -552.074 289.291 -231.751 13.1361 -259.405 -86.961 PRESSAVG: 49950000 29.2551 -10.3762 -77.1988 -10.3762 -9.10857 -28.7887 -77.1988 -28.7887 6.24736 GPRESSAVG: 49950000 29.0323 -9.48804 -74.4302 -11.3913 -8.1807 -29.3685 -77.704 -27.6313 4.82936 TIMING: 49950000 CPU: 63327.2, 0.00846347/step Wall: 63327.2, 0.00846347/step, 0.117548 hours remaining, 3894.156250 MB of memory 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 1849.1415 10321.0758 6764.1570 87.5474 -67774.1197 -640.4855 0.0000 0.0000 21976.8771 -27415.8063 310.6143 -49392.6834 -27246.3335 310.3863 94.0159 124.6609 311253.4635 8.7980 8.5603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49950000 LDB: ============= START OF LOAD BALANCING ============== 63331.7 LDB: ============== END OF LOAD BALANCING =============== 63331.7 LDB: =============== DONE WITH MIGRATION ================ 63331.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63332.1 LDB: Largest compute 1392 load 0.044652 is 14.9% of average load 0.300399 LDB: Average compute 0.010258 is 3.4% of average load 0.300399 LDB: TIME 63332.1 LOAD: AVG 0.300399 MAX 0.328646 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63332.1 LOAD: AVG 0.300399 MAX 0.328646 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63332.1 LOAD: AVG 0.300399 MAX 0.316854 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63332.1 LDB: =============== DONE WITH MIGRATION ================ 63332.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49950500 -528.787 45.5184 -378.646 45.5184 -248.714 -282.972 -378.646 -282.972 -724.534 GPRESSURE: 49950500 -573.412 10.6822 -387.605 76.3017 -185.14 -135.511 -423.458 -431.62 -602.386 PRESSAVG: 49950500 -23.3597 -18.0502 -84.0848 -18.0502 6.41224 1.07137 -84.0848 1.07137 -16.7129 GPRESSAVG: 49950500 -23.0953 -18.0666 -84.8688 -17.4648 6.9337 -0.173546 -84.6543 0.944279 -16.9835 TIMING: 49950500 CPU: 63331.4, 0.00851021/step Wall: 63331.4, 0.00851021/step, 0.117015 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49950500 1925.0086 10284.4327 6869.4921 90.1461 -67624.4120 -942.4309 0.0000 0.0000 21986.7456 -27411.0178 310.7538 -49397.7634 -27229.6204 309.8461 -500.6783 -453.6462 310760.8311 -11.2201 -11.0484 PRESSURE: 49951000 -153.402 -33.1429 -409.767 -33.1429 -350.79 -130.613 -409.767 -130.613 -253.904 GPRESSURE: 49951000 -111.91 83.2068 -209.219 -165.51 -321.859 -125.683 -368.793 -196.885 -315.302 PRESSAVG: 49951000 -21.9422 4.44574 -61.9153 4.44574 20.2888 -54.2114 -61.9153 -54.2114 8.52285 GPRESSAVG: 49951000 -22.4518 5.72527 -61.3083 6.02168 20.2801 -55.7476 -61.3737 -54.4644 6.92877 TIMING: 49951000 CPU: 63335.7, 0.00843977/step Wall: 63335.7, 0.00843977/step, 0.114875 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49951000 1895.3174 10374.0571 6784.7716 81.8376 -67522.9167 -865.9913 0.0000 0.0000 21876.3685 -27376.5557 309.1938 -49252.9243 -27208.8702 309.4995 -252.6986 -249.6903 311107.8347 2.2898 1.5857 PRESSURE: 49951500 -215.317 159.612 267.466 159.612 576.945 -51.8973 267.466 -51.8973 664.678 GPRESSURE: 49951500 -108.618 312.95 297.54 -29.2718 491.668 -69.3486 72.588 63.0833 674.335 PRESSAVG: 49951500 49.6876 89.5492 -48.7358 89.5492 -66.959 -29.6138 -48.7358 -29.6138 22.4925 GPRESSAVG: 49951500 50.8248 87.7281 -47.5083 90.6205 -67.2112 -30.2629 -48.5906 -28.5326 22.6957 TIMING: 49951500 CPU: 63339.9, 0.00842483/step Wall: 63339.9, 0.00842483/step, 0.113501 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49951500 1855.6134 10192.5171 6807.0000 78.7658 -67655.2999 -557.2906 0.0000 0.0000 21828.7681 -27449.9261 308.5210 -49278.6942 -27267.1253 309.9019 342.1021 352.4619 310943.0771 1.7404 2.1031 LDB: ============= START OF LOAD BALANCING ============== 63345.2 LDB: ============== END OF LOAD BALANCING =============== 63345.2 LDB: =============== DONE WITH MIGRATION ================ 63345.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63345.5 LDB: Largest compute 1392 load 0.044443 is 14.8% of average load 0.299502 LDB: Average compute 0.010244 is 3.4% of average load 0.299502 LDB: TIME 63345.5 LOAD: AVG 0.299502 MAX 0.3205 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63345.5 LOAD: AVG 0.299502 MAX 0.3205 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63345.5 LOAD: AVG 0.299502 MAX 0.31595 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63345.5 LDB: =============== DONE WITH MIGRATION ================ 63345.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49952000 98.7755 -9.73934 -224.836 -9.73934 -763.819 157.837 -224.836 157.837 265.487 GPRESSURE: 49952000 160.591 -70.2802 -241.073 81.2429 -659.769 79.1363 -392.031 105.214 171.055 PRESSAVG: 49952000 5.2951 43.8436 -7.30128 43.8436 -4.29798 -70.014 -7.30128 -70.014 0.393732 GPRESSAVG: 49952000 5.01843 41.8837 -6.94121 43.8295 -2.54956 -70.1344 -5.53976 -66.8095 0.775927 TIMING: 49952000 CPU: 63344.1, 0.00837681/step Wall: 63344.1, 0.00837681/step, 0.111691 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49952000 1851.8115 10237.5315 6836.6462 75.3896 -67519.7427 -789.6903 0.0000 0.0000 21908.9462 -27399.1079 309.6542 -49308.0541 -27220.7374 309.1177 -133.1856 -109.3743 311565.3632 0.4636 1.0816 PRESSURE: 49952500 -63.4667 155.177 103.515 155.177 -363.564 88.5918 103.515 88.5918 203.199 GPRESSURE: 49952500 20.0375 38.6335 118.115 -28.1392 -353.398 2.81338 118.678 96.1876 136.976 PRESSAVG: 49952500 -33.2824 38.9529 11.0231 38.9529 -14.0787 -5.46961 11.0231 -5.46961 -1.13638 GPRESSAVG: 49952500 -33.6466 39.8199 10.6239 36.9037 -14.6375 -8.12864 8.893 -4.41814 -0.994295 TIMING: 49952500 CPU: 63348.3, 0.00841886/step Wall: 63348.3, 0.00841886/step, 0.111082 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49952500 1842.9320 10325.1750 6803.6116 89.3262 -67741.0261 -687.7318 0.0000 0.0000 21994.3095 -27373.4036 310.8607 -49367.7131 -27193.7563 309.3181 -74.6107 -65.4615 310517.6458 -16.1658 -16.4261 PRESSURE: 49953000 75.8025 -206.994 192.311 -206.994 -388.718 -180.013 192.311 -180.013 -573.139 GPRESSURE: 49953000 201.218 -11.3041 -21.1461 -113.256 -427.638 -136.262 189.659 -40.5985 -556.517 PRESSAVG: 49953000 -19.877 13.748 -20.965 13.748 5.14455 0.193921 -20.965 0.193921 34.1557 GPRESSAVG: 49953000 -20.7725 16.2232 -21.669 14.9395 4.48203 -0.400129 -22.426 -2.871 34.0925 TIMING: 49953000 CPU: 63352.5, 0.00841137/step Wall: 63352.5, 0.00841137/step, 0.109815 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49953000 1889.2416 10302.5533 6787.6351 80.0595 -67638.9032 -727.0687 0.0000 0.0000 22004.3697 -27302.1127 311.0029 -49306.4824 -27130.2525 310.3312 -295.3515 -260.9791 310719.4353 6.4744 5.9340 PRESSURE: 49953500 513.983 152.149 242.486 152.149 -4.89713 70.9618 242.486 70.9618 -128.719 GPRESSURE: 49953500 437.846 80.9926 274.808 292.36 134.514 197.042 0.526297 163.293 -146.218 PRESSAVG: 49953500 -24.863 -7.03552 -55.4503 -7.03552 2.67647 10.0919 -55.4503 10.0919 -31.789 GPRESSAVG: 49953500 -22.0066 -7.11108 -55.7305 -7.7112 1.08703 9.36333 -52.0348 12.3285 -33.7099 TIMING: 49953500 CPU: 63356.7, 0.00835918/step Wall: 63356.7, 0.00835918/step, 0.107973 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49953500 1869.3957 10445.6876 6837.5347 83.4223 -67646.2003 -648.1525 0.0000 0.0000 21958.2436 -27100.0688 310.3510 -49058.3125 -26930.0529 311.4238 126.7889 142.0477 310939.3916 -17.9918 -18.2098 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 ============== 63359 LDB: Largest compute 1392 load 0.045576 is 15.2% of average load 0.299484 LDB: Average compute 0.010245 is 3.4% of average load 0.299484 LDB: TIME 63359 LOAD: AVG 0.299484 MAX 0.319741 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63359 LOAD: AVG 0.299484 MAX 0.319741 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63359 LOAD: AVG 0.299484 MAX 0.315904 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63359 LDB: =============== DONE WITH MIGRATION ================ 63359 Info: useSync: 1 useProxySync: 0 PRESSURE: 49954000 -74.4167 99.8911 461.657 99.8911 -674.754 -404.215 461.657 -404.215 -433.661 GPRESSURE: 49954000 -98.0395 167.329 368.648 126.998 -592.267 -431.46 410.475 -449.027 -418.32 PRESSAVG: 49954000 4.08903 7.75559 -34.7909 7.75559 -13.5054 13.5434 -34.7909 13.5434 -16.9721 GPRESSAVG: 49954000 2.46445 6.08754 -34.6653 9.02642 -12.3576 12.6885 -34.3277 12.4428 -16.0692 TIMING: 49954000 CPU: 63360.9, 0.00838839/step Wall: 63360.9, 0.00838839/step, 0.107185 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49954000 1887.7173 10349.4098 6859.8909 81.9878 -67615.7737 -743.8547 0.0000 0.0000 21952.4992 -27228.1235 310.2698 -49180.6226 -27047.3423 310.3790 -394.2773 -369.5421 311651.6886 -8.7962 -8.6541 PRESSURE: 49954500 242.661 28.0348 -155.537 28.0348 -524.01 -464.644 -155.537 -464.644 100.938 GPRESSURE: 49954500 305.672 128.146 -209.664 -90.6547 -459.543 -392.851 -234.429 -302.939 13.988 PRESSAVG: 49954500 -13.6847 27.9591 -11.0139 27.9591 23.921 37.9538 -11.0139 37.9538 14.5322 GPRESSAVG: 49954500 -12.7668 28.5979 -10.5855 26.2948 24.8457 39.6317 -8.65344 38.4439 13.5095 TIMING: 49954500 CPU: 63365, 0.00839747/step Wall: 63365, 0.00839747/step, 0.106135 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49954500 1833.5018 10258.2070 6800.0448 82.0276 -67879.8484 -397.1731 0.0000 0.0000 22029.2915 -27273.9489 311.3551 -49303.2404 -27103.8973 310.7465 -60.1372 -46.6275 312228.4543 8.2562 8.5295 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 590.716 129.92 180.873 129.92 -25.9167 59.6981 180.873 59.6981 246.678 GPRESSURE: 49955000 522.362 -47.2074 123.591 67.3962 57.1271 -42.9523 167.986 18.0584 295.934 PRESSAVG: 49955000 63.6213 60.9108 -27.0884 60.9108 -56.9694 -0.454968 -27.0884 -0.454968 2.67102 GPRESSAVG: 49955000 65.5635 61.3593 -28.193 62.4162 -57.4844 -1.0404 -26.4826 -3.91606 3.49575 TIMING: 49955000 CPU: 63369.3, 0.00846906/step Wall: 63369.3, 0.00846906/step, 0.105863 hours remaining, 3894.156250 MB of memory 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 1823.9525 10282.5726 6733.4983 84.2798 -67506.8679 -775.1758 0.0000 0.0000 21905.0185 -27452.7219 309.5987 -49357.7404 -27277.0918 309.1666 270.4923 291.8079 310481.2142 3.1076 3.8583 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49955000 LDB: ============= START OF LOAD BALANCING ============== 63372.1 LDB: ============== END OF LOAD BALANCING =============== 63372.1 LDB: =============== DONE WITH MIGRATION ================ 63372.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63372.4 LDB: Largest compute 2942 load 0.041301 is 13.8% of average load 0.298218 LDB: Average compute 0.010229 is 3.4% of average load 0.298218 LDB: TIME 63372.4 LOAD: AVG 0.298218 MAX 0.320689 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63372.4 LOAD: AVG 0.298218 MAX 0.320689 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63372.4 LOAD: AVG 0.298218 MAX 0.31455 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63372.4 LDB: =============== DONE WITH MIGRATION ================ 63372.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49955500 -267.292 173.739 -7.47836 173.739 -49.3054 -524.043 -7.47836 -524.043 -402.437 GPRESSURE: 49955500 -58.7544 140.169 -85.0419 168.954 -181.636 -317.407 13.0236 -573.152 -332.829 PRESSAVG: 49955500 49.4768 -2.61819 26.4866 -2.61819 -53.4867 -66.9503 26.4866 -66.9503 -16.0915 GPRESSAVG: 49955500 51.3739 -1.54193 25.3731 -1.15081 -54.0368 -69.2038 27.5178 -66.8038 -16.6689 TIMING: 49955500 CPU: 63373.5, 0.00844344/step Wall: 63373.5, 0.00844343/step, 0.10437 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49955500 1923.7264 10277.0165 6858.9212 78.0212 -67802.7759 -567.8966 0.0000 0.0000 21914.6034 -27318.3837 309.7342 -49232.9871 -27148.4298 309.4511 -239.6779 -191.0733 310370.0141 -6.7005 -6.4439 PRESSURE: 49956000 -451.07 443.65 -66.7962 443.65 417.215 -178.121 -66.7962 -178.121 231.357 GPRESSURE: 49956000 -187.171 429.164 -231.972 298.419 279.456 -289.277 -181.232 -121.456 115.841 PRESSAVG: 49956000 42.0132 59.4882 -53.4208 59.4882 -27.4696 -13.4957 -53.4208 -13.4957 42.0814 GPRESSAVG: 49956000 42.8178 60.3445 -51.3152 57.7213 -26.2154 -14.3155 -53.6627 -11.764 43.4917 TIMING: 49956000 CPU: 63377.7, 0.00837628/step Wall: 63377.7, 0.00837628/step, 0.102377 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49956000 1875.8952 10312.8534 6783.0175 91.8296 -67960.5436 -481.7221 0.0000 0.0000 22007.2300 -27371.4401 311.0433 -49378.6701 -27206.3184 309.6474 65.8338 69.3753 310989.0451 18.8750 20.0314 PRESSURE: 49956500 77.3031 309.322 486.186 309.322 -838.609 -370.575 486.186 -370.575 181.403 GPRESSURE: 49956500 116.014 284.978 462.336 183.222 -808.115 -177.557 432.017 -373.645 151.268 PRESSAVG: 49956500 49.8402 22.9692 -5.04772 22.9692 -63.5339 -69.023 -5.04772 -69.023 -14.2442 GPRESSAVG: 49956500 48.0952 21.3317 -5.90545 22.839 -61.8608 -66.8408 -5.31563 -71.3897 -13.5357 TIMING: 49956500 CPU: 63381.9, 0.00844379/step Wall: 63381.9, 0.0084438/step, 0.102029 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49956500 1844.9423 10253.4466 6813.1461 84.4569 -67532.4900 -657.3705 0.0000 0.0000 21823.0171 -27370.8514 308.4397 -49193.8686 -27204.1156 308.8322 -193.3010 -180.2777 311922.5503 -9.3126 -9.1005 LDB: ============= START OF LOAD BALANCING ============== 63385.6 LDB: ============== END OF LOAD BALANCING =============== 63385.6 LDB: =============== DONE WITH MIGRATION ================ 63385.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63385.9 LDB: Largest compute 89 load 0.043374 is 14.5% of average load 0.298670 LDB: Average compute 0.010231 is 3.4% of average load 0.298670 LDB: TIME 63385.9 LOAD: AVG 0.29867 MAX 0.320018 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63385.9 LOAD: AVG 0.29867 MAX 0.320018 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63385.9 LOAD: AVG 0.29867 MAX 0.314327 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63385.9 LDB: =============== DONE WITH MIGRATION ================ 63385.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49957000 -50.4768 100.369 -236.073 100.369 -72.7333 -619.845 -236.073 -619.845 379.773 GPRESSURE: 49957000 138.603 189.162 -199.109 84.5186 -266.34 -424.551 19.5889 -623.168 444.081 PRESSAVG: 49957000 31.1613 7.91559 -85.1473 7.91559 -28.6297 -22.7838 -85.1473 -22.7838 -8.3301 GPRESSAVG: 49957000 30.2062 8.2076 -84.7216 8.16243 -28.4345 -25.1848 -83.727 -21.9334 -8.43009 TIMING: 49957000 CPU: 63386.1, 0.0084282/step Wall: 63386.1, 0.0084282/step, 0.10067 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49957000 1844.1613 10394.4708 6859.5594 79.5493 -67639.1611 -640.5949 0.0000 0.0000 21829.0204 -27272.9949 308.5246 -49102.0153 -27098.7714 309.0533 85.5209 105.4479 311935.6526 -1.9328 -2.2195 PRESSURE: 49957500 -272.598 3.74893 70.2508 3.74893 391.304 -97.41 70.2508 -97.41 337.037 GPRESSURE: 49957500 -114.724 118.608 179.249 -0.0805239 270.818 -30.0816 42.2506 -168.592 310.75 PRESSAVG: 49957500 -42.9882 -38.6337 -33.4872 -38.6337 20.5215 7.63793 -33.4872 7.63793 -9.60097 GPRESSAVG: 49957500 -40.9936 -39.0657 -32.2648 -36.6813 20.2278 10.6162 -35.1596 7.51273 -8.80579 TIMING: 49957500 CPU: 63390.3, 0.00841369/step Wall: 63390.3, 0.00841369/step, 0.0993283 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49957500 1844.8963 10340.5049 6840.3722 73.4068 -67942.0213 -183.9124 0.0000 0.0000 21919.1323 -27107.6212 309.7982 -49026.7535 -26949.2100 309.8696 151.9145 155.6147 310538.5846 -10.6892 -9.8572 PRESSURE: 49958000 -654.93 -314.292 230.577 -314.292 -399.112 -310.052 230.577 -310.052 -196.865 GPRESSURE: 49958000 -589.578 -192.702 104.34 -74.0888 -441.737 -468.901 121.051 -15.3608 -104.609 PRESSAVG: 49958000 23.3791 3.3065 52.8351 3.3065 -16.3471 23.0202 52.8351 23.0202 -29.3668 GPRESSAVG: 49958000 20.9896 5.07367 51.6299 2.98163 -14.8746 22.6122 53.6139 23.807 -28.6678 TIMING: 49958000 CPU: 63394.5, 0.00838059/step Wall: 63394.5, 0.00838058/step, 0.0977735 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49958000 1812.7021 10296.5987 6808.4880 76.3243 -67148.3628 -800.7698 0.0000 0.0000 21855.9609 -27099.0586 308.9053 -48955.0195 -26925.6887 310.7207 -416.9689 -378.6414 312159.6520 -7.4449 -7.5176 LDB: ============= START OF LOAD BALANCING ============== 63399 LDB: ============== END OF LOAD BALANCING =============== 63399 LDB: =============== DONE WITH MIGRATION ================ 63399 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63399.3 LDB: Largest compute 2942 load 0.042834 is 14.3% of average load 0.298856 LDB: Average compute 0.010224 is 3.4% of average load 0.298856 LDB: TIME 63399.4 LOAD: AVG 0.298856 MAX 0.321484 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63399.4 LOAD: AVG 0.298856 MAX 0.321484 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63399.4 LOAD: AVG 0.298856 MAX 0.314971 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63399.4 LDB: =============== DONE WITH MIGRATION ================ 63399.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49958500 548.367 -41.6961 132.355 -41.6961 17.0802 -161.683 132.355 -161.683 -278.198 GPRESSURE: 49958500 489.711 34.715 195.568 -146.876 195.279 -91.1908 -51.8501 53.6419 -299.479 PRESSAVG: 49958500 -48.7345 -0.265995 -114.997 -0.265995 37.0215 -16.6165 -114.997 -16.6165 35.7479 GPRESSAVG: 49958500 -47.893 0.730854 -114.196 0.772858 36.7468 -15.6422 -113.3 -15.7549 35.0071 TIMING: 49958500 CPU: 63398.7, 0.00839447/step Wall: 63398.7, 0.00839447/step, 0.0967696 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49958500 1858.5373 10360.0841 6860.4084 81.8145 -67617.1739 -546.0659 0.0000 0.0000 21907.8415 -27094.5539 309.6386 -49002.3954 -26924.4873 309.9786 95.7497 128.5036 311017.9774 8.0116 7.9536 PRESSURE: 49959000 -40.7943 48.6593 -112.345 48.6593 223.853 -26.485 -112.345 -26.485 -372.409 GPRESSURE: 49959000 147.264 53.262 -279.518 -30.6829 99.0546 31.584 175.08 -138.361 -379.178 PRESSAVG: 49959000 12.7648 44.5386 -52.5203 44.5386 3.26815 58.5794 -52.5203 58.5794 -18.3271 GPRESSAVG: 49959000 10.8111 42.8777 -53.6818 42.5393 1.71553 58.0917 -53.1033 59.0472 -18.0891 TIMING: 49959000 CPU: 63402.9, 0.00839734/step Wall: 63402.9, 0.00839734/step, 0.0956364 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49959000 1831.5918 10346.0509 6914.8331 68.8125 -67742.6374 -479.5669 0.0000 0.0000 21929.9809 -27130.9349 309.9515 -49060.9158 -26963.1501 309.8843 -63.1166 -44.2865 311325.6243 -0.7647 -1.8542 PRESSURE: 49959500 -622.835 44.3883 176.225 44.3883 -519.796 0.467896 176.225 0.467896 -230.579 GPRESSURE: 49959500 -655.567 37.4107 102.378 177.978 -459.687 -105.897 141.664 -26.2396 -234.755 PRESSAVG: 49959500 -2.43806 -45.3993 7.72767 -45.3993 16.0279 -16.3316 7.72767 -16.3316 5.65696 GPRESSAVG: 49959500 -2.78262 -44.5918 8.62911 -43.0904 18.0402 -14.1357 6.43282 -14.9515 4.45527 TIMING: 49959500 CPU: 63407.1, 0.00835278/step Wall: 63407.1, 0.00835277/step, 0.0939687 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49959500 1860.9603 10307.6113 6835.2619 76.4177 -67553.0103 -689.1107 0.0000 0.0000 21837.7458 -27324.1239 308.6479 -49161.8697 -27159.7219 308.5863 -457.7366 -450.0031 311570.1983 6.4156 6.5709 LDB: ============= START OF LOAD BALANCING ============== 63412.4 LDB: ============== END OF LOAD BALANCING =============== 63412.4 LDB: =============== DONE WITH MIGRATION ================ 63412.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63412.8 LDB: Largest compute 87 load 0.042204 is 14.2% of average load 0.296756 LDB: Average compute 0.010169 is 3.4% of average load 0.296756 LDB: TIME 63412.8 LOAD: AVG 0.296756 MAX 0.323028 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63412.8 LOAD: AVG 0.296756 MAX 0.323028 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63412.8 LOAD: AVG 0.296756 MAX 0.312905 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63412.8 LDB: =============== DONE WITH MIGRATION ================ 63412.8 Info: useSync: 1 useProxySync: 0 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: 49960000 -187.973 87.5083 108.598 87.5083 -122.859 -291.556 108.598 -291.556 351.287 GPRESSURE: 49960000 -22.8304 48.4908 126.71 -89.4509 -261.825 -383.758 181.329 -131.817 408.953 PRESSAVG: 49960000 9.54773 -2.43331 -12.2025 -2.43331 -22.5636 -7.83544 -12.2025 -7.83544 -4.18576 GPRESSAVG: 49960000 11.758 -1.99833 -12.4158 -1.97601 -22.4529 -8.69013 -10.278 -8.79943 -5.00227 TIMING: 49960000 CPU: 63411.3, 0.00848287/step Wall: 63411.3, 0.00848287/step, 0.0942541 hours remaining, 3894.156250 MB of memory 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 1897.0346 10251.3506 6820.4772 79.2118 -67590.7825 -522.1622 0.0000 0.0000 21898.8687 -27166.0019 309.5118 -49064.8706 -26991.7700 310.1189 13.4853 41.4325 312815.1953 -5.7339 -5.2324 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49960000 PRESSURE: 49960500 -125.921 86.9578 -164.015 86.9578 -79.6626 69.6957 -164.015 69.6957 637.996 GPRESSURE: 49960500 -150.63 22.5501 -201.124 -6.23051 34.7444 49.2794 -290.071 351.962 570.943 PRESSAVG: 49960500 -31.7186 3.54296 7.00702 3.54296 50.9382 -1.13643 7.00702 -1.13643 -31.0912 GPRESSAVG: 49960500 -32.9463 2.16475 6.16567 2.62356 51.9382 1.07727 6.90522 -1.03733 -30.1797 TIMING: 49960500 CPU: 63415.5, 0.00837531/step Wall: 63415.5, 0.00837531/step, 0.0918957 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49960500 1813.9583 10339.9272 6898.9091 94.7119 -67391.7146 -812.8783 0.0000 0.0000 22047.1115 -27009.9749 311.6070 -49057.0864 -26832.8438 310.3637 144.1373 151.6858 311212.7721 -3.9572 -3.7293 PRESSURE: 49961000 -117.913 20.3332 -69.754 20.3332 -416.441 30.0225 -69.754 30.0225 -396.733 GPRESSURE: 49961000 -110.441 -62.1348 -135.355 126.244 -379.483 61.2739 -274.508 46.8412 -384.524 PRESSAVG: 49961000 6.43729 -5.50399 25.4212 -5.50399 55.5614 -9.05991 25.4212 -9.05991 -15.8157 GPRESSAVG: 49961000 7.09466 -5.82158 26.5164 -5.09596 56.0944 -10.3706 27.2272 -8.53126 -16.7242 TIMING: 49961000 CPU: 63419.7, 0.00838355/step Wall: 63419.7, 0.00838355/step, 0.0908218 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49961000 1848.1727 10211.7379 6800.8006 95.6503 -67433.3051 -798.1294 0.0000 0.0000 22241.7918 -27033.2811 314.3585 -49275.0729 -26858.3115 310.7443 -310.3623 -291.4827 311395.1175 15.3943 15.4883 PRESSURE: 49961500 -270.512 333.447 25.3103 333.447 -298.404 -7.50071 25.3103 -7.50071 -54.6717 GPRESSURE: 49961500 -322.106 290.427 -45.9687 382.091 -282.916 -62.7944 28.1674 85.2118 52.9303 PRESSAVG: 49961500 -27.0559 -15.3276 48.0019 -15.3276 69.4232 39.1462 48.0019 39.1462 -0.260123 GPRESSAVG: 49961500 -26.9191 -13.2841 47.9437 -16.2584 70.1726 38.1716 47.9224 39.1365 0.606143 TIMING: 49961500 CPU: 63424, 0.0084822/step Wall: 63424, 0.0084822/step, 0.0907124 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49961500 1877.3053 10472.1648 6856.5242 80.4159 -67803.7742 -495.2849 0.0000 0.0000 22041.9357 -26970.7131 311.5338 -49012.6488 -26803.0416 311.3190 -207.8627 -184.0309 310869.6709 14.0358 14.6199 LDB: ============= START OF LOAD BALANCING ============== 63425.9 LDB: ============== END OF LOAD BALANCING =============== 63425.9 LDB: =============== DONE WITH MIGRATION ================ 63425.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63426.3 LDB: Largest compute 1282 load 0.041101 is 13.7% of average load 0.299894 LDB: Average compute 0.010267 is 3.4% of average load 0.299894 LDB: TIME 63426.3 LOAD: AVG 0.299894 MAX 0.326507 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63426.3 LOAD: AVG 0.299894 MAX 0.326507 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63426.3 LOAD: AVG 0.299894 MAX 0.316138 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63426.3 LDB: =============== DONE WITH MIGRATION ================ 63426.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49962000 -82.7978 169.759 -607.035 169.759 849.844 -230.232 -607.035 -230.232 -390.555 GPRESSURE: 49962000 14.8081 437.271 -456.2 41.6626 782.413 -365.904 -667.575 -188.005 -365.959 PRESSAVG: 49962000 -55.4495 27.3729 -8.86032 27.3729 74.8705 33.4077 -8.86032 33.4077 14.9276 GPRESSAVG: 49962000 -54.214 29.5319 -7.65271 28.841 73.8761 31.9705 -7.98575 32.3904 16.3199 TIMING: 49962000 CPU: 63428.2, 0.00842734/step Wall: 63428.2, 0.00842734/step, 0.0889553 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49962000 1920.1497 10452.9773 6790.0709 85.7455 -67634.2881 -614.2324 0.0000 0.0000 21929.1120 -27070.4650 309.9392 -48999.5771 -26902.6856 311.4044 125.4973 143.7541 311674.1173 11.4495 11.9940 PRESSURE: 49962500 586.056 -138.489 309.968 -138.489 155.349 -257.623 309.968 -257.623 104.579 GPRESSURE: 49962500 538.022 -172.613 349.823 27.2293 48.6535 -214.547 158.511 -357.229 383.457 PRESSAVG: 49962500 10.5377 33.5073 63.5204 33.5073 -13.1788 -23.04 63.5204 -23.04 -21.8099 GPRESSAVG: 49962500 11.3635 31.6673 63.548 34.0854 -13.3005 -22.6627 63.5766 -24.3491 -21.7383 TIMING: 49962500 CPU: 63432.4, 0.00837013/step Wall: 63432.4, 0.00837013/step, 0.0871888 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49962500 1823.8932 10259.7858 6857.7870 91.5915 -67719.2056 -554.1710 0.0000 0.0000 22177.2263 -27063.0928 313.4460 -49240.3191 -26890.2096 311.3364 281.9947 323.3777 312408.5966 -8.1503 -7.8918 PRESSURE: 49963000 219.374 -96.7552 125.857 -96.7552 230.223 355.159 125.857 355.159 -322.736 GPRESSURE: 49963000 166.464 -27.6686 208.356 -281.951 270.164 541.638 146.891 343.453 -203.752 PRESSAVG: 49963000 21.1132 -11.5072 33.4964 -11.5072 30.9408 40.2629 33.4964 40.2629 31.6745 GPRESSAVG: 49963000 21.5669 -9.66913 32.8128 -10.018 31.9715 38.2412 37.8033 40.6644 30.6571 TIMING: 49963000 CPU: 63436.5, 0.00836382/step Wall: 63436.5, 0.00836382/step, 0.0859615 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49963000 1921.4601 10340.2413 6858.1658 77.7525 -67980.7284 -420.0238 0.0000 0.0000 22012.0307 -27191.1018 311.1112 -49203.1325 -27017.0736 311.7796 42.2869 77.6254 310854.8032 27.9095 28.0651 LDB: ============= START OF LOAD BALANCING ============== 63439.3 LDB: ============== END OF LOAD BALANCING =============== 63439.3 LDB: =============== DONE WITH MIGRATION ================ 63439.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63439.7 LDB: Largest compute 2942 load 0.043661 is 14.6% of average load 0.298401 LDB: Average compute 0.010185 is 3.4% of average load 0.298401 LDB: TIME 63439.7 LOAD: AVG 0.298401 MAX 0.317372 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63439.7 LOAD: AVG 0.298401 MAX 0.317372 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63439.7 LOAD: AVG 0.298401 MAX 0.314397 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63439.7 LDB: =============== DONE WITH MIGRATION ================ 63439.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49963500 -227.725 98.2348 -81.1701 98.2348 -65.0042 -540.955 -81.1701 -540.955 150.479 GPRESSURE: 49963500 -182.059 35.8987 116.908 341.023 57.572 -444.862 -48.3408 -545.874 -29.5565 PRESSAVG: 49963500 32.3506 -56.9815 6.91969 -56.9815 -47.8363 -2.97181 6.91969 -2.97181 5.53583 GPRESSAVG: 49963500 32.4325 -57.3901 5.21469 -56.5774 -48.0829 -2.90747 7.48722 -0.838663 4.93822 TIMING: 49963500 CPU: 63440.7, 0.00836079/step Wall: 63440.7, 0.00836079/step, 0.0847691 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49963500 1861.7000 10359.7414 6862.3193 94.8969 -67855.6284 -426.5554 0.0000 0.0000 21831.4494 -27272.0768 308.5589 -49103.5262 -27097.0583 310.5015 -47.4167 -51.3478 311551.6545 -3.3166 -3.5707 PRESSURE: 49964000 268.931 -169.426 -68.7987 -169.426 -22.7706 158.66 -68.7987 158.66 638.363 GPRESSURE: 49964000 336.505 51.6174 -40.9142 -121.752 12.7388 228.183 -37.3563 63.0969 646.826 PRESSAVG: 49964000 8.48601 -32.9482 -31.8659 -32.9482 -28.4003 0.734859 -31.8659 0.734859 -1.09763 GPRESSAVG: 49964000 9.41113 -33.5696 -30.9841 -34.9364 -27.8322 1.16274 -31.4641 3.07215 -1.03909 TIMING: 49964000 CPU: 63444.9, 0.00836344/step Wall: 63444.9, 0.00836344/step, 0.0836344 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49964000 1814.6984 10437.3570 6871.7713 92.6534 -67950.1335 -379.8268 0.0000 0.0000 21652.9729 -27460.5074 306.0364 -49113.4803 -27297.4983 309.5680 294.8412 332.0234 312234.8068 -7.0040 -6.4867 PRESSURE: 49964500 159.783 -108.276 283.955 -108.276 50.5384 -33.0699 283.955 -33.0699 96.7474 GPRESSURE: 49964500 220.949 -36.674 319.53 -146.69 169.469 -25.9496 219.663 -121.126 -84.0571 PRESSAVG: 49964500 15.5509 -58.4873 -6.36255 -58.4873 -28.4881 16.6239 -6.36255 16.6239 -6.36467 GPRESSAVG: 49964500 16.7121 -59.415 -6.75514 -57.0437 -28.5526 17.1684 -8.72746 14.6381 -7.88741 TIMING: 49964500 CPU: 63449.1, 0.00838539/step Wall: 63449.1, 0.00838539/step, 0.0826892 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49964500 1812.8150 10365.9644 6859.3145 88.1314 -67795.2641 -470.9672 0.0000 0.0000 21937.7635 -27202.2426 310.0615 -49140.0061 -27036.2077 309.8934 102.3561 102.1203 311841.5600 -6.4340 -6.5760 LDB: ============= START OF LOAD BALANCING ============== 63452.7 LDB: ============== END OF LOAD BALANCING =============== 63452.7 LDB: =============== DONE WITH MIGRATION ================ 63452.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63453.1 LDB: Largest compute 140 load 0.042422 is 14.2% of average load 0.298424 LDB: Average compute 0.010219 is 3.4% of average load 0.298424 LDB: TIME 63453.1 LOAD: AVG 0.298424 MAX 0.31935 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63453.1 LOAD: AVG 0.298424 MAX 0.31935 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63453.1 LOAD: AVG 0.298424 MAX 0.314702 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63453.1 LDB: =============== DONE WITH MIGRATION ================ 63453.1 Info: useSync: 1 useProxySync: 0 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 261.873 -301.816 36.5471 -301.816 -29.6158 -163.479 36.5471 -163.479 522.175 GPRESSURE: 49965000 208.322 -309.624 119.53 -242.912 -51.1969 -55.4927 60.2406 -172.725 661.774 PRESSAVG: 49965000 74.9353 -46.9785 25.6168 -46.9785 -56.3923 8.0497 25.6168 8.0497 12.74 GPRESSAVG: 49965000 76.0225 -47.3583 25.1437 -47.9449 -56.7778 9.01715 26.9881 7.27699 13.0225 TIMING: 49965000 CPU: 63453.3, 0.00842901/step Wall: 63453.3, 0.00842901/step, 0.0819487 hours remaining, 3894.156250 MB of memory 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 1797.0744 10310.5751 6866.0267 93.6644 -68038.6293 -425.6936 0.0000 0.0000 22065.4185 -27331.5637 311.8657 -49396.9823 -27161.5982 310.1858 251.4772 272.9663 310237.5192 10.4277 10.7557 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49965000 PRESSURE: 49965500 -285.12 446.586 47.3962 446.586 -229.074 409.362 47.3962 409.362 78.7126 GPRESSURE: 49965500 -221.76 390.286 14.8242 356.265 -204.853 434.491 285.922 444.65 26.2449 PRESSAVG: 49965500 27.0237 -11.522 -7.559 -11.522 -0.323828 -12.8222 -7.559 -12.8222 1.27501 GPRESSAVG: 49965500 28.3298 -11.2699 -4.35714 -12.6989 -1.36492 -13.0018 -8.19836 -11.1919 -1.26534 TIMING: 49965500 CPU: 63457.5, 0.00839869/step Wall: 63457.5, 0.0083987/step, 0.0804875 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49965500 1876.7471 10205.0191 6880.7874 95.4011 -67721.3552 -650.8109 0.0000 0.0000 21965.7005 -27348.5109 310.4564 -49314.2114 -27168.9533 309.6124 -145.1606 -133.4561 310110.7127 9.3250 8.5665 PRESSURE: 49966000 446.345 1.17806 -130.237 1.17806 -375.129 49.234 -130.237 49.234 -437.519 GPRESSURE: 49966000 404.098 -32.9531 -18.6994 198.665 -224.112 -12.513 -139.197 210.58 -427.243 PRESSAVG: 49966000 -6.99939 -11.385 -38.6356 -11.385 -35.5642 -14.8284 -38.6356 -14.8284 -3.46185 GPRESSAVG: 49966000 -5.20499 -11.9097 -40.0618 -8.95238 -33.711 -14.4377 -36.6395 -16.0832 -2.9396 TIMING: 49966000 CPU: 63461.7, 0.00839066/step Wall: 63461.7, 0.00839066/step, 0.0792451 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49966000 1878.4306 10386.5481 6804.0352 87.7236 -67820.0019 -615.0689 0.0000 0.0000 21994.3007 -27284.0325 310.8606 -49278.3332 -27111.9873 310.0723 -122.1008 -82.4190 311997.8979 -15.3418 -13.9519 LDB: ============= START OF LOAD BALANCING ============== 63466.2 LDB: ============== END OF LOAD BALANCING =============== 63466.2 LDB: =============== DONE WITH MIGRATION ================ 63466.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63466.5 LDB: Largest compute 87 load 0.042813 is 14.3% of average load 0.299387 LDB: Average compute 0.010241 is 3.4% of average load 0.299387 LDB: TIME 63466.5 LOAD: AVG 0.299387 MAX 0.320528 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63466.5 LOAD: AVG 0.299387 MAX 0.320528 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63466.5 LOAD: AVG 0.299387 MAX 0.315833 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63466.5 LDB: =============== DONE WITH MIGRATION ================ 63466.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49966500 143.992 66.8936 -172.691 66.8936 76.8017 291.119 -172.691 291.119 -117.147 GPRESSURE: 49966500 208.404 -78.4962 -188.367 75.2202 62.4676 141.829 190.586 269.052 -79.7882 PRESSAVG: 49966500 32.6592 -5.2923 -42.9575 -5.2923 -30.8825 -15.8311 -42.9575 -15.8311 -21.7518 GPRESSAVG: 49966500 33.013 -5.969 -43.0072 -5.97492 -30.5649 -15.8407 -43.946 -13.8456 -22.5177 TIMING: 49966500 CPU: 63465.9, 0.0084144/step Wall: 63465.9, 0.0084144/step, 0.0783007 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49966500 1854.0149 10453.6319 6795.3086 79.1536 -67727.9958 -705.7449 0.0000 0.0000 21961.5871 -27290.0446 310.3982 -49251.6317 -27110.2290 310.3561 34.5489 63.6947 310787.3575 -6.6583 -6.6899 PRESSURE: 49967000 -7.6747 -46.1599 -13.9287 -46.1599 224.615 148.482 -13.9287 148.482 503.663 GPRESSURE: 49967000 -12.9178 -64.5812 -53.7877 52.3863 261.297 242.358 -24.8399 165.994 532.069 PRESSAVG: 49967000 24.0368 -36.4951 -63.1285 -36.4951 -7.62493 11.0433 -63.1285 11.0433 40.5831 GPRESSAVG: 49967000 22.5185 -36.9561 -62.5522 -37.0436 -7.09373 10.1297 -64.398 11.5754 38.6894 TIMING: 49967000 CPU: 63470.1, 0.00837319/step Wall: 63470.1, 0.00837319/step, 0.0767542 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49967000 1895.8334 10225.1208 6782.7167 78.6297 -67885.5421 -467.4753 0.0000 0.0000 21975.5198 -27395.1971 310.5951 -49370.7169 -27229.5910 309.9552 240.2011 260.1494 310011.5290 18.9983 18.0380 PRESSURE: 49967500 -409.477 208.594 -18.935 208.594 -176.239 -206.375 -18.935 -206.375 -267.591 GPRESSURE: 49967500 -408.897 203.443 182.878 161.458 -233.607 -137.554 108.949 -125.115 -152.284 PRESSAVG: 49967500 -45.761 -1.59637 -30.1585 -1.59637 3.35052 -8.83493 -30.1585 -8.83493 -25.2351 GPRESSAVG: 49967500 -47.0803 -3.50606 -30.7864 0.155568 4.22415 -6.0854 -29.1894 -10.1419 -25.6775 TIMING: 49967500 CPU: 63474.3, 0.00836557/step Wall: 63474.3, 0.00836557/step, 0.0755225 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49967500 1882.7398 10447.1162 6824.0889 76.0312 -67669.1913 -656.9338 0.0000 0.0000 21807.1655 -27288.9835 308.2157 -49096.1490 -27110.0473 309.6972 -284.4356 -264.9294 311809.1045 -22.5485 -22.8445 LDB: ============= START OF LOAD BALANCING ============== 63479.6 LDB: ============== END OF LOAD BALANCING =============== 63479.6 LDB: =============== DONE WITH MIGRATION ================ 63479.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63479.9 LDB: Largest compute 1106 load 0.043623 is 14.5% of average load 0.300343 LDB: Average compute 0.010280 is 3.4% of average load 0.300343 LDB: TIME 63479.9 LOAD: AVG 0.300343 MAX 0.326285 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63479.9 LOAD: AVG 0.300343 MAX 0.326285 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63479.9 LOAD: AVG 0.300343 MAX 0.316726 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63479.9 LDB: =============== DONE WITH MIGRATION ================ 63479.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49968000 -874.63 -140.555 82.0434 -140.555 -45.2758 50.9009 82.0434 50.9009 -208.144 GPRESSURE: 49968000 -808.737 -297.626 -22.609 -135.856 -68.9677 -62.0398 -189.77 183.568 -202.23 PRESSAVG: 49968000 18.302 -13.887 5.14161 -13.887 -55.4074 17.931 5.14161 17.931 -0.25549 GPRESSAVG: 49968000 18.9872 -13.8537 4.27959 -12.5354 -58.5263 18.3594 6.69719 18.0477 -2.40233 TIMING: 49968000 CPU: 63478.5, 0.0084066/step Wall: 63478.5, 0.0084066/step, 0.0747253 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49968000 1874.3105 10311.8338 6825.1036 83.9349 -67923.1314 -610.3822 0.0000 0.0000 21897.7666 -27540.5642 309.4962 -49438.3308 -27363.8126 309.8426 -376.0167 -359.9784 310082.0578 -12.4536 -13.9805 PRESSURE: 49968500 -193.909 -215.267 -12.0402 -215.267 -593.895 18.5646 -12.0402 18.5646 165.3 GPRESSURE: 49968500 -166.623 -98.4382 -30.2469 -176.605 -546.979 44.7447 38.084 -14.5906 161.578 PRESSAVG: 49968500 25.9707 14.9018 -44.1113 14.9018 26.9844 -36.4439 -44.1113 -36.4439 9.38077 GPRESSAVG: 49968500 25.9181 15.0832 -43.1769 15.0613 27.9662 -36.7149 -44.6065 -38.128 10.5815 TIMING: 49968500 CPU: 63482.6, 0.00829454/step Wall: 63482.6, 0.00829454/step, 0.0725772 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49968500 1883.4443 10262.9584 6809.6454 86.5805 -67698.5714 -723.9657 0.0000 0.0000 21823.4594 -27556.4490 308.4460 -49379.9084 -27370.0783 308.7700 -207.5015 -184.0080 311020.7388 20.7786 21.4886 PRESSURE: 49969000 503.678 -115.393 56.5413 -115.393 703.85 114.675 56.5413 114.675 1225.49 GPRESSURE: 49969000 537.819 -261.151 94.4616 -168.973 690.814 116.109 -95.9834 134.519 1214.46 PRESSAVG: 49969000 -9.26632 34.6872 -49.2307 34.6872 1.90467 42.4056 -49.2307 42.4056 -2.4991 GPRESSAVG: 49969000 -9.02302 35.7961 -47.9537 35.1317 1.85093 43.5207 -49.8182 41.7284 -3.05435 TIMING: 49969000 CPU: 63486.8, 0.00839214/step Wall: 63486.8, 0.00839214/step, 0.0722656 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49969000 1813.4407 10401.3026 6858.1289 83.5780 -67894.8657 -528.3174 0.0000 0.0000 22068.9014 -27197.8315 311.9150 -49266.7329 -27028.8238 310.3718 811.0071 814.3637 309306.0058 -3.2869 -3.4088 PRESSURE: 49969500 -308.91 -488.928 -128.869 -488.928 -81.214 85.5504 -128.869 85.5504 36.3602 GPRESSURE: 49969500 -456.081 -416.392 -162.019 -304.491 1.74604 221.986 -148.46 99.0283 118.349 PRESSAVG: 49969500 -18.7401 46.917 -45.3966 46.917 -13.2569 -1.51297 -45.3966 -1.51297 -31.3812 GPRESSAVG: 49969500 -17.6959 46.1013 -45.1338 47.3994 -13.4388 -2.27637 -46.8271 -0.185103 -32.0476 TIMING: 49969500 CPU: 63491, 0.00841671/step Wall: 63491, 0.00841671/step, 0.0713082 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49969500 1848.7083 10286.1503 6815.2015 87.3619 -67800.9685 -534.0803 0.0000 0.0000 21897.2187 -27400.4080 309.4885 -49297.6267 -27224.6242 310.3146 -117.9212 -111.9952 311444.4141 -21.1261 -21.0608 LDB: ============= START OF LOAD BALANCING ============== 63493 LDB: ============== END OF LOAD BALANCING =============== 63493 LDB: =============== DONE WITH MIGRATION ================ 63493 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63493.3 LDB: Largest compute 2942 load 0.042272 is 14.1% of average load 0.298887 LDB: Average compute 0.010246 is 3.4% of average load 0.298887 LDB: TIME 63493.3 LOAD: AVG 0.298887 MAX 0.31962 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63493.4 LOAD: AVG 0.298887 MAX 0.31962 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63493.4 LOAD: AVG 0.298887 MAX 0.31487 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63493.4 LDB: =============== DONE WITH MIGRATION ================ 63493.4 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 49970000 -552.343 441.763 -365.214 441.763 -260.673 231.642 -365.214 231.642 -193.864 GPRESSURE: 49970000 -463.686 345.442 -401.875 231.449 -319.707 103.304 -442.941 377.594 -168.087 PRESSAVG: 49970000 -29.4619 76.468 18.6399 76.468 14.5019 -44.9333 18.6399 -44.9333 -10.1793 GPRESSAVG: 49970000 -27.6515 76.4129 19.9479 74.906 13.5165 -44.7066 17.9807 -45.1746 -10.8438 TIMING: 49970000 CPU: 63495.2, 0.00842105/step Wall: 63495.2, 0.00842104/step, 0.0701754 hours remaining, 3894.156250 MB of memory 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 1839.9848 10395.1915 6843.9135 98.1124 -67614.2195 -747.9276 0.0000 0.0000 21835.9794 -27348.9656 308.6229 -49184.9450 -27184.3878 310.2144 -335.6265 -317.1602 312250.2337 -8.3798 -8.3263 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49970000 PRESSURE: 49970500 -163.346 -107.813 -354.266 -107.813 -553.836 -47.0307 -354.266 -47.0307 203.336 GPRESSURE: 49970500 -185.283 -0.835076 -456.992 -128.891 -341.446 145.064 -124.612 80.8772 56.0877 PRESSAVG: 49970500 29.2128 1.13615 6.09156 1.13615 -32.3154 -0.767552 6.09156 -0.767552 -12.126 GPRESSAVG: 49970500 28.9295 -0.478561 6.41181 2.79411 -32.585 -1.14567 5.42617 -0.453654 -10.743 TIMING: 49970500 CPU: 63499.5, 0.00840808/step Wall: 63499.5, 0.00840808/step, 0.0688996 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49970500 1862.4359 10285.1885 6838.8756 84.5348 -67696.1105 -662.6304 0.0000 0.0000 21947.5531 -27340.1529 310.1999 -49287.7060 -27173.3438 310.1556 -171.2820 -156.8802 312056.5148 -5.0762 -4.7995 PRESSURE: 49971000 144.405 -147.17 115.004 -147.17 253.585 -439.1 115.004 -439.1 -589.525 GPRESSURE: 49971000 49.0712 -40.2983 -2.19469 -145.962 322.089 -421.071 209.213 -484.521 -498.102 PRESSAVG: 49971000 -17.2597 11.6915 12.6669 11.6915 9.81888 -58.7566 12.6669 -58.7566 17.4807 GPRESSAVG: 49971000 -17.5488 10.461 12.8543 10.9572 8.08662 -58.3467 12.0699 -59.9819 18.1655 TIMING: 49971000 CPU: 63503.6, 0.00837674/step Wall: 63503.6, 0.00837674/step, 0.0674793 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49971000 1889.4906 10270.0517 6859.6466 93.5395 -67752.4001 -516.3952 0.0000 0.0000 21774.6969 -27381.3699 307.7568 -49156.0669 -27210.1062 309.4590 -63.8450 -42.3138 311207.7334 3.3466 2.9011 LDB: ============= START OF LOAD BALANCING ============== 63506.4 LDB: ============== END OF LOAD BALANCING =============== 63506.4 LDB: =============== DONE WITH MIGRATION ================ 63506.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63506.8 LDB: Largest compute 1106 load 0.043342 is 14.5% of average load 0.298951 LDB: Average compute 0.010189 is 3.4% of average load 0.298951 LDB: TIME 63506.8 LOAD: AVG 0.298951 MAX 0.32161 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63506.8 LOAD: AVG 0.298951 MAX 0.32161 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63506.8 LOAD: AVG 0.298951 MAX 0.31529 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63506.8 LDB: =============== DONE WITH MIGRATION ================ 63506.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49971500 235.934 235.231 -79.2268 235.231 314.489 153.217 -79.2268 153.217 -420.706 GPRESSURE: 49971500 204.091 307.97 -68.1302 141.004 128.507 24.4294 -102.474 343.889 -156.182 PRESSAVG: 49971500 -13.9576 56.5391 -22.2245 56.5391 -49.4604 -6.96703 -22.2245 -6.96703 14.2001 GPRESSAVG: 49971500 -14.1543 56.3552 -21.9778 55.1187 -49.2751 -8.12181 -20.9582 -6.15316 12.843 TIMING: 49971500 CPU: 63507.8, 0.00838049/step Wall: 63507.8, 0.00838049/step, 0.0663455 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49971500 1871.5990 10257.9982 6832.9821 86.6104 -67821.3544 -477.5324 0.0000 0.0000 21885.5386 -27364.1583 309.3234 -49249.6969 -27196.5905 309.9480 43.2388 58.8052 312351.4030 -16.4060 -16.8621 PRESSURE: 49972000 -73.7384 -92.2114 -100.397 -92.2114 80.802 -43.5331 -100.397 -43.5331 -360.616 GPRESSURE: 49972000 -161.098 -311.3 -52.0324 119.883 145.798 -34.5231 -97.3374 -167.192 -326.202 PRESSAVG: 49972000 -34.8148 23.2352 -0.728529 23.2352 -4.74443 32.9246 -0.728529 32.9246 18.9727 GPRESSAVG: 49972000 -34.5939 20.9088 -1.22824 23.2654 -2.70107 35.5683 -1.88743 35.312 18.4632 TIMING: 49972000 CPU: 63512, 0.00837464/step Wall: 63512, 0.00837464/step, 0.0651361 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49972000 1876.0305 10150.1237 6829.6312 91.3349 -67626.4222 -621.4696 0.0000 0.0000 21930.6164 -27370.1552 309.9605 -49300.7716 -27201.1045 309.7448 -117.8508 -113.8338 310833.8440 -6.8622 -6.2773 PRESSURE: 49972500 457.32 164.135 229.506 164.135 406.942 -94.4745 229.506 -94.4745 -44.3409 GPRESSURE: 49972500 316.235 129.719 111.102 45.998 493.902 -36.1859 176.202 -84.8922 70.2989 PRESSAVG: 49972500 -2.15376 -6.94188 -32.8851 -6.94188 14.8658 28.4648 -32.8851 28.4648 -7.89601 GPRESSAVG: 49972500 -3.07613 -6.41856 -33.5191 -7.79167 15.0093 26.3719 -34.0336 29.3637 -8.48992 TIMING: 49972500 CPU: 63516.2, 0.00842363/step Wall: 63516.2, 0.00842363/step, 0.0643472 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49972500 1844.1589 10350.2312 6872.1288 86.8873 -68130.7478 -222.0433 0.0000 0.0000 21760.7255 -27438.6593 307.5593 -49199.3849 -27272.9342 308.3458 273.3070 293.4788 311087.2023 1.6053 1.1478 LDB: ============= START OF LOAD BALANCING ============== 63519.9 LDB: ============== END OF LOAD BALANCING =============== 63519.9 LDB: =============== DONE WITH MIGRATION ================ 63519.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63520.2 LDB: Largest compute 1106 load 0.042612 is 14.2% of average load 0.301091 LDB: Average compute 0.010268 is 3.4% of average load 0.301091 LDB: TIME 63520.2 LOAD: AVG 0.301091 MAX 0.321801 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63520.2 LOAD: AVG 0.301091 MAX 0.321801 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63520.2 LOAD: AVG 0.301091 MAX 0.316494 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63520.2 LDB: =============== DONE WITH MIGRATION ================ 63520.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49973000 630.986 -99.5971 208.24 -99.5971 419.238 -385.742 208.24 -385.742 -574.938 GPRESSURE: 49973000 557.606 -194.545 209.205 -190.559 433.156 -497.867 131.692 -175.995 -388.12 PRESSAVG: 49973000 54.1408 -17.3408 -0.213584 -17.3408 -2.08325 25.8927 -0.213584 25.8927 -19.4862 GPRESSAVG: 49973000 52.7731 -18.0067 -0.70633 -20.0205 -1.91432 26.3216 0.563541 25.5499 -18.0722 TIMING: 49973000 CPU: 63520.4, 0.00842666/step Wall: 63520.4, 0.00842667/step, 0.0632 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49973000 1832.9140 10407.4103 6852.0321 83.6089 -67854.9633 -518.8185 0.0000 0.0000 21828.9800 -27368.8365 308.5240 -49197.8165 -27205.4907 309.2660 158.4287 200.8803 310374.9358 10.8571 10.9288 PRESSURE: 49973500 -44.8099 -215.864 437.939 -215.864 -598.294 -12.203 437.939 -12.203 433.202 GPRESSURE: 49973500 -92.5923 -217.366 545.876 -222.629 -480.671 188.729 251.445 -208.049 448.898 PRESSAVG: 49973500 -54.4627 -64.6125 39.5035 -64.6125 0.62382 -6.49381 39.5035 -6.49381 21.1505 GPRESSAVG: 49973500 -53.8908 -65.3719 38.2607 -60.5219 2.85111 -7.73506 41.4498 -8.67517 20.8113 TIMING: 49973500 CPU: 63524.6, 0.0083833/step Wall: 63524.6, 0.0083833/step, 0.0617104 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49973500 1830.6302 10189.1175 6894.5730 83.2783 -67578.2266 -613.5193 0.0000 0.0000 22070.9961 -27123.1508 311.9446 -49194.1469 -26946.5586 310.5405 -69.9672 -41.4549 310665.3939 -10.8961 -10.0761 PRESSURE: 49974000 -115.085 178.21 11.1631 178.21 309.348 -63.2833 11.1631 -63.2833 -337.357 GPRESSURE: 49974000 -71.9635 50.2531 142.3 162.547 264.24 82.2341 -124.801 13.959 -348.545 PRESSAVG: 49974000 19.7913 -46.0728 -29.3385 -46.0728 -9.21083 33.4442 -29.3385 33.4442 -12.8241 GPRESSAVG: 49974000 20.4485 -44.3828 -30.0365 -48.2325 -9.98901 33.8016 -29.3989 34.6698 -13.6865 TIMING: 49974000 CPU: 63528.8, 0.00842162/step Wall: 63528.8, 0.00842162/step, 0.0608228 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49974000 1845.2654 10364.0482 6878.2024 75.1368 -67928.8757 -559.2892 0.0000 0.0000 21863.5289 -27461.9832 309.0123 -49325.5121 -27291.6674 310.1261 -47.6983 -52.0897 310684.9519 -0.7479 -1.0757 LDB: ============= START OF LOAD BALANCING ============== 63533.3 LDB: ============== END OF LOAD BALANCING =============== 63533.3 LDB: =============== DONE WITH MIGRATION ================ 63533.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63533.7 LDB: Largest compute 1194 load 0.044106 is 14.7% of average load 0.300923 LDB: Average compute 0.010302 is 3.4% of average load 0.300923 LDB: TIME 63533.7 LOAD: AVG 0.300923 MAX 0.325148 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63533.7 LOAD: AVG 0.300923 MAX 0.325148 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63533.7 LOAD: AVG 0.300923 MAX 0.317238 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63533.7 LDB: =============== DONE WITH MIGRATION ================ 63533.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49974500 250.903 -296.342 -146.162 -296.342 -86.7598 -106.625 -146.162 -106.625 -211.053 GPRESSURE: 49974500 270.69 -219.568 -57.8667 -208.96 -50.2228 -43.5007 -125.825 -237.368 -168.887 PRESSAVG: 49974500 -8.985 33.9758 -33.4414 33.9758 48.9687 -15.4566 -33.4414 -15.4566 -14.7556 GPRESSAVG: 49974500 -9.8709 33.5595 -34.3366 34.6356 49.9709 -15.6611 -33.6368 -17.9676 -14.8155 TIMING: 49974500 CPU: 63533.1, 0.00844739/step Wall: 63533.1, 0.00844739/step, 0.0598357 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49974500 1911.7910 10355.3725 6826.0039 83.8063 -67692.1930 -696.6910 0.0000 0.0000 21938.7963 -27273.1141 310.0761 -49211.9104 -27108.4288 309.5164 -15.6368 17.1935 311016.0086 8.4093 8.4282 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 -32.6268 221.17 -495.222 221.17 -433.888 173.463 -495.222 173.463 -461.452 GPRESSURE: 49975000 141.788 191.421 -320.865 142.948 -386.035 93.2976 -304.402 177.053 -643.968 PRESSAVG: 49975000 -69.1188 17.2948 -0.486499 17.2948 58.8397 -27.4298 -0.486499 -27.4298 -29.1876 GPRESSAVG: 49975000 -68.3393 17.0355 0.802567 16.6811 59.3625 -28.1015 1.87382 -28.5634 -29.632 TIMING: 49975000 CPU: 63537.3, 0.00840521/step Wall: 63537.3, 0.00840521/step, 0.0583695 hours remaining, 3894.156250 MB of memory 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 1849.0630 10386.4250 6852.9817 86.1269 -67747.8589 -729.3742 0.0000 0.0000 21933.3317 -27369.3048 309.9989 -49302.6365 -27212.4148 309.3524 -309.3225 -296.0717 310704.6795 -13.1556 -12.8696 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49975000 PRESSURE: 49975500 741.231 -154.591 -48.6465 -154.591 758.232 -518.537 -48.6465 -518.537 530.362 GPRESSURE: 49975500 779.855 -256.096 -148.486 -2.81591 784.092 -381.979 -142.186 -436.445 557.765 PRESSAVG: 49975500 28.6236 -13.3238 24.2114 -13.3238 54.8121 -25.6359 24.2114 -25.6359 3.3382 GPRESSAVG: 49975500 30.3852 -17.0388 25.3486 -10.086 53.6209 -25.3269 22.7767 -26.8 2.7547 TIMING: 49975500 CPU: 63541.5, 0.00840056/step Wall: 63541.5, 0.00840056/step, 0.0571705 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49975500 1867.3470 10268.9502 6853.8913 93.8408 -67882.2271 -376.2214 0.0000 0.0000 22015.3219 -27159.0973 311.1577 -49174.4192 -26977.6418 311.1544 676.6083 707.2375 311375.3305 28.9247 28.9203 LDB: ============= START OF LOAD BALANCING ============== 63546.8 LDB: ============== END OF LOAD BALANCING =============== 63546.8 LDB: =============== DONE WITH MIGRATION ================ 63546.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63547.1 LDB: Largest compute 2862 load 0.042912 is 14.3% of average load 0.299859 LDB: Average compute 0.010237 is 3.4% of average load 0.299859 LDB: TIME 63547.1 LOAD: AVG 0.299859 MAX 0.319563 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63547.1 LOAD: AVG 0.299859 MAX 0.319563 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63547.1 LOAD: AVG 0.299859 MAX 0.316349 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63547.1 LDB: =============== DONE WITH MIGRATION ================ 63547.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49976000 -369.575 336.31 455.511 336.31 -595.852 -58.3028 455.511 -58.3028 525.971 GPRESSURE: 49976000 -558.683 287.633 411.428 192.556 -268.514 82.4114 291.293 -215.029 439.069 PRESSAVG: 49976000 -60.6173 -19.0579 1.77514 -19.0579 13.9446 0.707365 1.77514 0.707365 4.35466 GPRESSAVG: 49976000 -59.2577 -15.686 2.34556 -22.5954 15.7463 -0.809203 0.363361 3.63278 2.73644 TIMING: 49976000 CPU: 63545.7, 0.00841419/step Wall: 63545.7, 0.00841419/step, 0.0560946 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49976000 1850.1091 10399.0005 6801.0007 82.7604 -67951.8672 -431.8178 0.0000 0.0000 21899.5909 -27351.2234 309.5220 -49250.8142 -27186.6893 310.2287 -146.4851 -129.3763 311609.7551 -14.1060 -13.5916 PRESSURE: 49976500 -312.997 -268.78 -153.438 -268.78 -68.959 135.847 -153.438 135.847 -558.52 GPRESSURE: 49976500 -396.387 -213.992 -232.097 -439.327 -7.23474 129.716 -143.436 -43.2126 -469.227 PRESSAVG: 49976500 -19.7505 -36.0354 19.4695 -36.0354 67.002 -60.7111 19.4695 -60.7111 -15.5887 GPRESSAVG: 49976500 -18.1794 -38.2645 18.4094 -37.647 65.0899 -59.032 19.646 -59.7926 -14.8104 TIMING: 49976500 CPU: 63549.9, 0.00838494/step Wall: 63549.9, 0.00838494/step, 0.054735 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49976500 1857.0077 10383.2109 6823.6775 88.6479 -67795.2232 -609.5856 0.0000 0.0000 21856.0842 -27396.1806 308.9071 -49252.2647 -27224.8373 310.0555 -313.4920 -290.9494 311377.2981 10.5543 10.7000 PRESSURE: 49977000 -160.701 -63.7404 302.98 -63.7404 -503.48 247.374 302.98 247.374 -406.792 GPRESSURE: 49977000 -275.453 57.6299 186.364 -200.682 -422.123 274.494 309.783 18.7674 -298.7 PRESSAVG: 49977000 -85.6735 -20.4935 -3.7705 -20.4935 4.20108 -16.9213 -3.7705 -16.9213 -8.83182 GPRESSAVG: 49977000 -86.0917 -19.9553 -4.67676 -20.5113 3.47647 -18.876 -4.08192 -16.9991 -8.4099 TIMING: 49977000 CPU: 63554.1, 0.00840171/step Wall: 63554.1, 0.00840171/step, 0.0536776 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49977000 1950.2357 10342.3452 6840.3513 76.2822 -67740.9048 -594.4480 0.0000 0.0000 21984.8223 -27141.3162 310.7266 -49126.1385 -26981.9481 310.2299 -356.9913 -332.0918 310491.4311 -30.1014 -30.3417 PRESSURE: 49977500 -132.582 311.699 -96.2241 311.699 282.893 -16.3785 -96.2241 -16.3785 -266.177 GPRESSURE: 49977500 -126.279 382.742 -66.2004 240.326 363.882 -49.6983 -165.605 -8.54978 -344.941 PRESSAVG: 49977500 31.0631 35.7661 23.8775 35.7661 21.1189 -25.2117 23.8775 -25.2117 -26.2813 GPRESSAVG: 49977500 30.8304 34.5465 25.1101 37.8408 21.737 -27.1883 25.2329 -25.2933 -27.2886 TIMING: 49977500 CPU: 63558.2, 0.00834165/step Wall: 63558.2, 0.00834165/step, 0.0521353 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49977500 1920.5025 10316.4427 6835.9871 89.6595 -67890.8851 -563.2110 0.0000 0.0000 22015.4277 -27276.0766 311.1592 -49291.5043 -27097.7991 310.7208 -38.6221 -35.7795 310972.8690 8.6335 8.4263 LDB: ============= START OF LOAD BALANCING ============== 63560.2 LDB: ============== END OF LOAD BALANCING =============== 63560.2 LDB: =============== DONE WITH MIGRATION ================ 63560.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63560.5 LDB: Largest compute 1106 load 0.042336 is 14.1% of average load 0.300199 LDB: Average compute 0.010226 is 3.4% of average load 0.300199 LDB: TIME 63560.5 LOAD: AVG 0.300199 MAX 0.32119 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63560.6 LOAD: AVG 0.300199 MAX 0.32119 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63560.6 LOAD: AVG 0.300199 MAX 0.316355 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63560.6 LDB: =============== DONE WITH MIGRATION ================ 63560.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49978000 -166.149 239.179 -157.734 239.179 307.327 -141.521 -157.734 -141.521 -37.5803 GPRESSURE: 49978000 104.932 184.242 -93.3359 163.607 244.875 -188.029 -112.02 -224.8 -126.186 PRESSAVG: 49978000 -67.764 0.588416 -0.401274 0.588416 20.332 -3.0736 -0.401274 -3.0736 -20.7281 GPRESSAVG: 49978000 -67.7147 -0.405 2.31777 -2.82375 20.3808 -2.63611 -2.42613 -2.58599 -20.9697 TIMING: 49978000 CPU: 63562.4, 0.00833576/step Wall: 63562.4, 0.00833576/step, 0.0509408 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49978000 1829.2039 10239.4006 6847.6930 86.6848 -67758.5942 -527.4678 0.0000 0.0000 22089.9832 -27193.0965 312.2129 -49283.0797 -27016.6714 310.2424 34.5327 74.5402 311552.1332 -22.7200 -22.7679 PRESSURE: 49978500 191.832 88.1455 -215.817 88.1455 476.9 -380.584 -215.817 -380.584 399.76 GPRESSURE: 49978500 184.446 9.73995 -252.952 37.0988 475.963 -274.825 -324.605 -389.549 467.253 PRESSAVG: 49978500 -85.4092 36.8282 10.826 36.8282 54.3674 30.5275 10.826 30.5275 1.08855 GPRESSAVG: 49978500 -83.3833 36.3413 9.16478 36.7921 53.5667 27.8014 11.2222 31.7722 -0.386358 TIMING: 49978500 CPU: 63566.6, 0.00838583/step Wall: 63566.6, 0.00838582/step, 0.050082 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49978500 1936.1070 10387.7567 6874.2455 79.8916 -67818.6517 -640.5045 0.0000 0.0000 21811.6737 -27369.4817 308.2794 -49181.1554 -27203.6348 310.5635 356.1642 375.8872 309786.7736 -9.9844 -10.0676 PRESSURE: 49979000 -449.104 487.752 -65.3718 487.752 862.481 -521.052 -65.3718 -521.052 272.333 GPRESSURE: 49979000 -240.249 238.814 -19.8419 323.237 763.168 -548.103 -156.809 -487.901 205.111 PRESSAVG: 49979000 18.8016 11.8069 -54.5944 11.8069 19.0105 -3.19606 -54.5944 -3.19606 -7.4869 GPRESSAVG: 49979000 18.3738 12.652 -52.0304 10.7273 18.0849 -4.33663 -54.1403 -2.03598 -7.5561 TIMING: 49979000 CPU: 63570.8, 0.00839149/step Wall: 63570.8, 0.00839149/step, 0.0489504 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49979000 1834.5568 10348.6166 6827.3852 86.9571 -67737.9798 -683.5125 0.0000 0.0000 21974.1037 -27349.8729 310.5751 -49323.9766 -27183.2449 309.4104 228.5700 242.6769 310760.9139 10.1084 9.6342 LDB: ============= START OF LOAD BALANCING ============== 63573.6 LDB: ============== END OF LOAD BALANCING =============== 63573.6 LDB: =============== DONE WITH MIGRATION ================ 63573.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63573.9 LDB: Largest compute 1106 load 0.041822 is 13.9% of average load 0.300350 LDB: Average compute 0.010255 is 3.4% of average load 0.300350 LDB: TIME 63573.9 LOAD: AVG 0.30035 MAX 0.31772 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63573.9 LOAD: AVG 0.30035 MAX 0.31772 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63573.9 LOAD: AVG 0.30035 MAX 0.315693 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63573.9 LDB: =============== DONE WITH MIGRATION ================ 63573.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49979500 358.345 309.132 -87.4887 309.132 393.82 -138.918 -87.4887 -138.918 560.549 GPRESSURE: 49979500 416.53 247.094 -42.8202 232.82 333.477 -83.0325 -265.75 -51.3549 586.628 PRESSAVG: 49979500 -8.44657 -27.6251 5.05856 -27.6251 7.31764 51.7779 5.05856 51.7779 -7.49805 GPRESSAVG: 49979500 -7.76486 -25.5823 5.44518 -26.2454 6.32761 53.8843 5.55531 51.843 -6.64443 TIMING: 49979500 CPU: 63575, 0.00836272/step Wall: 63575, 0.00836272/step, 0.0476211 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49979500 1891.9036 10317.1133 6847.9083 79.0904 -68191.9775 -345.1805 0.0000 0.0000 21972.0203 -27429.1222 310.5457 -49401.1425 -27265.1841 310.3119 437.5712 445.5450 310446.3116 -2.8757 -2.6939 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 60.6344 -281.968 -80.4566 -281.968 -60.257 82.3637 -80.4566 82.3637 -369.24 GPRESSURE: 49980000 93.205 -236.993 -305.741 -203.093 -0.637174 257.971 133.996 142.473 -420.338 PRESSAVG: 49980000 -30.221 0.959435 -34.404 0.959435 14.5291 26.7689 -34.404 26.7689 -6.76296 GPRESSAVG: 49980000 -30.6952 1.38006 -33.9044 -0.024298 17.2394 25.0978 -35.2681 29.0508 -7.74104 TIMING: 49980000 CPU: 63579.2, 0.00840534/step Wall: 63579.2, 0.00840535/step, 0.0466964 hours remaining, 3894.156250 MB of memory 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 1865.0062 10282.4440 6845.3016 88.5623 -67703.6394 -777.5096 0.0000 0.0000 21991.4505 -27408.3843 310.8203 -49399.8348 -27233.1919 309.8777 -122.9543 -109.2568 310043.5368 -7.4850 -7.0656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49980000 PRESSURE: 49980500 518.085 -227.642 53.0544 -227.642 564.082 561.585 53.0544 561.585 873.154 GPRESSURE: 49980500 701.413 -174.319 167.749 -114.708 533.409 733.921 -60.6422 348.005 760.587 PRESSAVG: 49980500 -18.3556 15.3775 -45.2604 15.3775 33.1963 23.9558 -45.2604 23.9558 3.77581 GPRESSAVG: 49980500 -17.7046 13.8204 -42.6832 15.9324 31.6641 23.4548 -45.1595 21.1997 4.05584 TIMING: 49980500 CPU: 63583.4, 0.00844248/step Wall: 63583.4, 0.00844248/step, 0.0457301 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49980500 1868.0226 10285.4673 6858.2828 89.7426 -67838.0214 -497.4939 0.0000 0.0000 21758.6451 -27475.3549 307.5299 -49234.0000 -27309.8384 310.2844 651.7736 665.1362 310806.2922 6.2055 6.0051 LDB: ============= START OF LOAD BALANCING ============== 63587.1 LDB: ============== END OF LOAD BALANCING =============== 63587.1 LDB: =============== DONE WITH MIGRATION ================ 63587.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63587.4 LDB: Largest compute 1106 load 0.043177 is 14.4% of average load 0.300369 LDB: Average compute 0.010269 is 3.4% of average load 0.300369 LDB: TIME 63587.4 LOAD: AVG 0.300369 MAX 0.325848 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63587.4 LOAD: AVG 0.300369 MAX 0.325848 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63587.4 LOAD: AVG 0.300369 MAX 0.316821 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63587.4 LDB: =============== DONE WITH MIGRATION ================ 63587.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49981000 -420.075 -119.599 -177.264 -119.599 -224.958 279.544 -177.264 279.544 145.751 GPRESSURE: 49981000 -456.23 150.775 -57.35 -164.836 -235.385 177.564 -145.197 226.553 263.991 PRESSAVG: 49981000 17.9327 40.3723 10.93 40.3723 12.1007 13.6983 10.93 13.6983 -10.972 GPRESSAVG: 49981000 17.0081 40.5125 12.1562 40.7766 12.5596 14.6009 10.6099 12.677 -10.9545 TIMING: 49981000 CPU: 63587.6, 0.00844876/step Wall: 63587.6, 0.00844876/step, 0.0445907 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49981000 1868.4201 10189.3033 6823.0230 90.6174 -67779.7285 -516.0508 0.0000 0.0000 22080.6252 -27243.7904 312.0807 -49324.4156 -27061.4061 310.6194 -166.4277 -142.5414 311891.5359 6.3538 6.2044 PRESSURE: 49981500 -228.579 -221.448 152.025 -221.448 576.318 -166.859 152.025 -166.859 38.7788 GPRESSURE: 49981500 -83.4241 -32.7974 148.071 -243.892 440.068 46.6685 232.973 -22.9462 134.616 PRESSAVG: 49981500 -23.0262 70.3186 95.3204 70.3186 -26.7516 -3.23766 95.3204 -3.23766 21.6001 GPRESSAVG: 49981500 -23.0441 71.715 94.2699 71.958 -26.3685 -1.99885 93.1292 -1.19967 20.9419 TIMING: 49981500 CPU: 63591.8, 0.00840999/step Wall: 63591.8, 0.00840999/step, 0.043218 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49981500 1842.7148 10425.0300 6834.1638 83.9553 -67895.4159 -699.0271 0.0000 0.0000 21635.3777 -27773.2013 305.7877 -49408.5790 -27605.0660 309.1014 128.8392 163.7535 309654.5873 -9.3926 -9.4902 PRESSURE: 49982000 -721.302 33.3081 -166.421 33.3081 -281.936 -170.741 -166.421 -170.741 -165.43 GPRESSURE: 49982000 -624.196 12.3811 -438.658 129.056 -258.438 -250.58 40.8322 -209.738 -238.927 PRESSAVG: 49982000 -33.3435 60.7107 79.0662 60.7107 -12.6597 38.4944 79.0662 38.4944 46.9484 GPRESSAVG: 49982000 -34.0493 62.2215 79.1433 60.5203 -14.9839 38.0605 79.2738 39.5626 47.1427 TIMING: 49982000 CPU: 63596, 0.00839237/step Wall: 63596, 0.00839236/step, 0.0419618 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49982000 1873.7684 10282.6009 6830.3530 89.8295 -67579.9879 -804.5186 0.0000 0.0000 22023.9096 -27284.0451 311.2791 -49307.9546 -27111.3707 308.6669 -389.5561 -373.8537 311155.9410 0.3150 -0.6302 LDB: ============= START OF LOAD BALANCING ============== 63600.5 LDB: ============== END OF LOAD BALANCING =============== 63600.5 LDB: =============== DONE WITH MIGRATION ================ 63600.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63600.9 LDB: Largest compute 1106 load 0.044377 is 14.8% of average load 0.299448 LDB: Average compute 0.010216 is 3.4% of average load 0.299448 LDB: TIME 63600.9 LOAD: AVG 0.299448 MAX 0.323151 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63600.9 LOAD: AVG 0.299448 MAX 0.323151 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63600.9 LOAD: AVG 0.299448 MAX 0.31588 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63600.9 LDB: =============== DONE WITH MIGRATION ================ 63600.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49982500 -564.269 -11.1598 -213.163 -11.1598 168.421 284.186 -213.163 284.186 -714.432 GPRESSURE: 49982500 -600.632 -48.7992 -194.886 -16.1668 143.939 258.205 -214.397 323.134 -650.244 PRESSAVG: 49982500 -21.198 5.74819 31.7767 5.74819 2.1257 -26.2313 31.7767 -26.2313 -11.9404 GPRESSAVG: 49982500 -21.2322 6.45221 32.4465 5.7919 0.842796 -25.1648 29.9925 -25.8704 -11.4851 TIMING: 49982500 CPU: 63600.2, 0.00843419/step Wall: 63600.2, 0.00843419/step, 0.0409995 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49982500 1877.3997 10382.3429 6839.9758 84.8992 -67618.7656 -818.5594 0.0000 0.0000 21854.8094 -27397.8980 308.8891 -49252.7074 -27228.0129 309.5692 -370.0933 -368.9789 311721.0518 -10.3376 -10.6248 PRESSURE: 49983000 -626.768 -210.515 -217.263 -210.515 -152.073 160.998 -217.263 160.998 -156.75 GPRESSURE: 49983000 -558.542 -312.195 -365.8 -92.4394 -260.244 160.458 -113.419 182.235 -86.1701 PRESSAVG: 49983000 31.437 23.0394 -3.92684 23.0394 -34.9737 -4.06293 -3.92684 -4.06293 35.6508 GPRESSAVG: 49983000 31.1618 21.9696 -4.68146 24.2637 -34.0958 -2.73674 -3.87199 -3.93247 36.8989 TIMING: 49983000 CPU: 63604.5, 0.00842526/step Wall: 63604.5, 0.00842526/step, 0.039786 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49983000 1921.5355 10170.7955 6821.4105 84.2256 -67626.1973 -744.2957 0.0000 0.0000 21985.5074 -27387.0186 310.7363 -49372.5260 -27215.4245 310.0611 -311.8636 -301.6522 311517.7076 10.7047 11.3216 PRESSURE: 49983500 -27.586 131.527 -193.476 131.527 206.585 208.94 -193.476 208.94 -406.467 GPRESSURE: 49983500 -52.0946 65.7127 -169.834 120.577 226.998 159.805 -275.474 180.395 -261.315 PRESSAVG: 49983500 -67.6701 61.6415 0.0897901 61.6415 27.93 40.4453 0.0897901 40.4453 4.87969 GPRESSAVG: 49983500 -68.2561 63.4702 2.0812 60.9076 28.9429 41.1804 0.0610106 38.5633 3.65767 TIMING: 49983500 CPU: 63608.6, 0.00834237/step Wall: 63608.6, 0.00834237/step, 0.0382359 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49983500 1886.6805 10293.1856 6863.5010 94.1674 -67589.3733 -687.7795 0.0000 0.0000 21977.4633 -27162.1550 310.6226 -49139.6183 -26983.8566 310.1581 -75.8228 -28.8036 311577.9562 -11.6202 -11.8852 LDB: ============= START OF LOAD BALANCING ============== 63614 LDB: ============== END OF LOAD BALANCING =============== 63614 LDB: =============== DONE WITH MIGRATION ================ 63614 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63614.3 LDB: Largest compute 1260 load 0.042053 is 14.1% of average load 0.298864 LDB: Average compute 0.010198 is 3.4% of average load 0.298864 LDB: TIME 63614.3 LOAD: AVG 0.298864 MAX 0.319583 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63614.3 LOAD: AVG 0.298864 MAX 0.319583 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63614.3 LOAD: AVG 0.298864 MAX 0.31508 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63614.3 LDB: =============== DONE WITH MIGRATION ================ 63614.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49984000 247.867 93.1916 -21.2389 93.1916 163.188 15.2111 -21.2389 15.2111 -37.731 GPRESSURE: 49984000 229.986 21.5815 126.103 217.503 254.817 -106.642 -47.721 -27.7193 -48.6973 PRESSAVG: 49984000 -51.6789 23.1976 2.46473 23.1976 50.2087 3.89828 2.46473 3.89828 2.28054 GPRESSAVG: 49984000 -52.1062 21.9443 2.30845 26.6104 49.3055 3.54931 2.17169 6.0685 1.65619 TIMING: 49984000 CPU: 63612.8, 0.00841033/step Wall: 63612.8, 0.00841033/step, 0.0373793 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49984000 1890.8891 10357.6212 6872.1924 82.4535 -67789.2675 -422.6691 0.0000 0.0000 21953.4715 -27055.3089 310.2835 -49008.7804 -26891.3143 311.2739 124.4413 145.3685 312637.8437 0.2701 -0.3815 PRESSURE: 49984500 -11.6122 -2.28779 -390.225 -2.28779 -173.867 -448.35 -390.225 -448.35 -208.556 GPRESSURE: 49984500 -176.716 95.1758 -281.099 43.9575 -37.2379 -380.163 -332.898 -537.718 -168.203 PRESSAVG: 49984500 9.13291 30.7732 15.9728 30.7732 53.8951 17.7818 15.9728 17.7818 -19.7317 GPRESSAVG: 49984500 8.20231 31.4523 15.7315 30.5791 55.0758 17.8227 16.1064 16.5748 -19.7429 TIMING: 49984500 CPU: 63617, 0.0084111/step Wall: 63617, 0.0084111/step, 0.0362145 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49984500 1875.6663 10381.7917 6900.1367 82.7929 -67570.3522 -663.4092 0.0000 0.0000 22052.7737 -26940.6000 311.6870 -48993.3737 -26766.3229 311.8777 -131.3452 -127.3855 311916.2351 14.4321 14.5117 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: 49985000 -14.5273 -154.018 -21.1104 -154.018 217.307 260.204 -21.1104 260.204 100.135 GPRESSURE: 49985000 -239.793 -286.141 -30.2452 9.39351 261.952 280.283 -197.042 296.233 263.856 PRESSAVG: 49985000 -45.8911 92.481 7.0191 92.481 16.4242 30.2322 7.0191 30.2322 2.22926 GPRESSAVG: 49985000 -47.1638 91.9473 6.23084 93.1527 15.723 28.7193 10.886 29.2189 1.5242 TIMING: 49985000 CPU: 63621.3, 0.00849897/step Wall: 63621.3, 0.00849897/step, 0.0354124 hours remaining, 3894.156250 MB of memory 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 1900.7118 10339.2072 6841.2663 79.7139 -67768.4641 -576.3851 0.0000 0.0000 22055.0708 -27128.8794 311.7195 -49183.9501 -26955.8245 310.5702 100.9715 95.3381 310791.0658 -9.0792 -9.9722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49985000 PRESSURE: 49985500 253.478 -14.6241 -265.189 -14.6241 346.609 187.173 -265.189 187.173 349.514 GPRESSURE: 49985500 240.001 -86.2291 -173.489 -6.57576 401.63 197.944 -216.954 123.032 345.857 PRESSAVG: 49985500 72.9221 16.0582 27.6753 16.0582 -6.35544 8.43833 27.6753 8.43833 -25.4427 GPRESSAVG: 49985500 72.5827 18.5162 30.3779 14.299 -9.32256 8.82827 29.5365 9.73722 -25.423 TIMING: 49985500 CPU: 63625.5, 0.00844333/step Wall: 63625.5, 0.00844332/step, 0.0340078 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49985500 1937.0243 10350.2752 6882.2572 76.4752 -67914.8587 -457.8573 0.0000 0.0000 22033.5755 -27093.1086 311.4157 -49126.6841 -26921.7497 310.0261 316.5335 329.1627 312074.5950 13.7080 12.6124 LDB: ============= START OF LOAD BALANCING ============== 63627.5 LDB: ============== END OF LOAD BALANCING =============== 63627.5 LDB: =============== DONE WITH MIGRATION ================ 63627.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63627.8 LDB: Largest compute 1106 load 0.044089 is 14.8% of average load 0.297934 LDB: Average compute 0.010197 is 3.4% of average load 0.297934 LDB: TIME 63627.8 LOAD: AVG 0.297934 MAX 0.32362 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63627.8 LOAD: AVG 0.297934 MAX 0.32362 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63627.8 LOAD: AVG 0.297934 MAX 0.313787 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63627.8 LDB: =============== DONE WITH MIGRATION ================ 63627.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49986000 -261.746 -11.965 -335.606 -11.965 -405.985 -276.329 -335.606 -276.329 100.843 GPRESSURE: 49986000 -334.133 -169.661 -228.821 130.125 -234.542 -207.734 -132.324 -237.196 87.4169 PRESSAVG: 49986000 -15.3142 24.082 -69.8163 24.082 52.8453 -43.5707 -69.8163 -43.5707 5.46167 GPRESSAVG: 49986000 -15.4377 22.0462 -71.733 24.3186 52.8882 -41.5641 -70.8759 -44.0324 7.61078 TIMING: 49986000 CPU: 63629.7, 0.00845885/step Wall: 63629.7, 0.00845886/step, 0.0328955 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49986000 1853.1483 10385.9555 6827.7006 75.4760 -67588.9657 -544.4060 0.0000 0.0000 22078.8820 -26912.2093 312.0560 -48991.0913 -26738.2306 311.8625 -188.9627 -160.4194 311630.3247 14.3309 15.0204 PRESSURE: 49986500 -586.603 -121.227 -89.5804 -121.227 -312.557 -55.6969 -89.5804 -55.6969 -299.984 GPRESSURE: 49986500 -514.078 -100.463 -42.184 76.2161 -302.265 1.14481 99.7928 -57.2157 -436.403 PRESSAVG: 49986500 -20.0939 58.766 33.3999 58.766 -43.3709 -10.6277 33.3999 -10.6277 -19.3697 GPRESSAVG: 49986500 -21.0615 58.8424 33.3112 58.5434 -43.3786 -9.73745 31.333 -11.3404 -19.6425 TIMING: 49986500 CPU: 63633.9, 0.0084016/step Wall: 63633.9, 0.0084016/step, 0.031506 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49986500 1960.3207 10581.4271 6841.0625 95.6964 -67522.3816 -639.5598 0.0000 0.0000 21957.0643 -26726.3703 310.3343 -48683.4346 -26556.8006 311.9639 -399.7147 -417.5819 310664.9343 -27.6115 -28.0275 PRESSURE: 49987000 -182.71 -689.204 94.2814 -689.204 235.672 43.3467 94.2814 43.3467 -129.19 GPRESSURE: 49987000 -92.691 -755.182 60.1936 -568.962 177.068 -30.3244 -113.922 62.4963 -62.2015 PRESSAVG: 49987000 60.3049 35.1493 -13.5152 35.1493 -32.0815 -83.4627 -13.5152 -83.4627 15.3294 GPRESSAVG: 49987000 59.5241 35.2752 -14.6094 36.2844 -31.2169 -84.5401 -13.8759 -83.4778 16.0164 TIMING: 49987000 CPU: 63638.2, 0.00841981/step Wall: 63638.2, 0.00841981/step, 0.0304049 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49987000 1922.5827 10345.2038 6868.7897 83.1197 -67646.9526 -613.1733 0.0000 0.0000 21886.2166 -27154.2134 309.3330 -49040.4300 -26980.7044 311.6180 -25.4096 7.3917 311380.1520 14.5176 14.7746 LDB: ============= START OF LOAD BALANCING ============== 63641 LDB: ============== END OF LOAD BALANCING =============== 63641 LDB: =============== DONE WITH MIGRATION ================ 63641 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63641.3 LDB: Largest compute 103 load 0.042125 is 14.1% of average load 0.299736 LDB: Average compute 0.010235 is 3.4% of average load 0.299736 LDB: TIME 63641.3 LOAD: AVG 0.299736 MAX 0.328403 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63641.3 LOAD: AVG 0.299736 MAX 0.328403 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63641.3 LOAD: AVG 0.299736 MAX 0.315906 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63641.3 LDB: =============== DONE WITH MIGRATION ================ 63641.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49987500 209.459 450.791 236.373 450.791 -494.508 52.9374 236.373 52.9374 -385.059 GPRESSURE: 49987500 252.718 406.986 -24.395 529.444 -461.888 33.5696 187.769 28.4903 -448.213 PRESSAVG: 49987500 56.606 33.8155 -37.5704 33.8155 -19.8963 -33.7194 -37.5704 -33.7194 16.8824 GPRESSAVG: 49987500 57.7207 33.3303 -38.3324 32.6202 -20.8924 -32.2438 -39.0201 -34.0801 16.7585 TIMING: 49987500 CPU: 63642.4, 0.00843434/step Wall: 63642.4, 0.00843434/step, 0.0292859 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49987500 1869.3810 10340.4452 6875.4420 84.9488 -67633.8806 -662.4418 0.0000 0.0000 22091.1216 -27034.9839 312.2290 -49126.1054 -26856.9039 310.7853 -223.3691 -219.1277 311000.8071 17.8640 17.8622 PRESSURE: 49988000 154.314 155.229 -300.396 155.229 296.205 -131.018 -300.396 -131.018 303.972 GPRESSURE: 49988000 146.725 112.595 -411.617 87.604 334.199 -245.722 -172.205 -319.573 345.878 PRESSAVG: 49988000 4.42561 50.2134 -7.20345 50.2134 -1.5785 -3.04352 -7.20345 -3.04352 12.3924 GPRESSAVG: 49988000 4.69933 48.3699 -5.82887 48.3638 0.171225 -3.62062 -8.57779 -3.63544 11.4596 TIMING: 49988000 CPU: 63646.5, 0.00835809/step Wall: 63646.5, 0.0083581/step, 0.0278603 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49988000 1895.8845 10360.4081 6900.9855 78.9567 -68081.6311 -416.8184 0.0000 0.0000 22042.2195 -27219.9952 311.5379 -49262.2147 -27053.9909 310.0971 251.4966 275.6006 310201.9068 5.0798 5.4434 PRESSURE: 49988500 542.574 -44.9885 -5.55882 -44.9885 448.227 252.575 -5.55882 252.575 298.251 GPRESSURE: 49988500 548.677 21.0905 15.5647 117.016 509.849 93.0889 37.901 404.364 307.231 PRESSAVG: 49988500 -16.3684 -0.931331 -57.9256 -0.931331 20.8929 -35.9703 -57.9256 -35.9703 18.9275 GPRESSAVG: 49988500 -16.484 -0.284533 -60.0801 0.578919 19.9956 -36.504 -59.825 -35.5056 21.0173 TIMING: 49988500 CPU: 63650.7, 0.008365/step Wall: 63650.7, 0.008365/step, 0.0267215 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49988500 1902.3172 10232.1982 6814.8802 84.5748 -67905.2558 -403.7919 0.0000 0.0000 22068.4503 -27206.6270 311.9086 -49275.0773 -27032.5843 310.3239 429.6838 455.2525 309316.8146 7.8173 8.1763 LDB: ============= START OF LOAD BALANCING ============== 63654.4 LDB: ============== END OF LOAD BALANCING =============== 63654.4 LDB: =============== DONE WITH MIGRATION ================ 63654.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63654.7 LDB: Largest compute 103 load 0.041711 is 13.9% of average load 0.299325 LDB: Average compute 0.010216 is 3.4% of average load 0.299325 LDB: TIME 63654.7 LOAD: AVG 0.299325 MAX 0.318689 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63654.7 LOAD: AVG 0.299325 MAX 0.318689 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63654.7 LOAD: AVG 0.299325 MAX 0.315476 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63654.7 LDB: =============== DONE WITH MIGRATION ================ 63654.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49989000 500.13 98.1284 -372.891 98.1284 357.605 -86.4253 -372.891 -86.4253 -3.57175 GPRESSURE: 49989000 473.814 285.776 -546.097 238.555 520.487 -232.717 -294.284 -44.3931 -28.9152 PRESSAVG: 49989000 -36.4288 25.4163 -43.1512 25.4163 37.7263 -52.9114 -43.1512 -52.9114 4.34601 GPRESSAVG: 49989000 -36.3724 26.0697 -44.3174 26.6991 38.752 -51.3619 -41.5806 -51.4939 2.84839 TIMING: 49989000 CPU: 63654.9, 0.00842023/step Wall: 63654.9, 0.00842023/step, 0.0257285 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49989000 1885.5648 10343.4792 6845.9203 84.6638 -67894.1635 -328.8970 0.0000 0.0000 21933.8052 -27129.6273 310.0056 -49063.4324 -26960.2442 310.8920 284.7210 321.7953 311319.0205 1.8812 1.7427 PRESSURE: 49989500 -188.769 -210.721 -86.4808 -210.721 624.488 137.05 -86.4808 137.05 -174.575 GPRESSURE: 49989500 -24.7276 -303.331 -65.1888 -171.942 631.015 110.827 -161.884 52.542 -266.024 PRESSAVG: 49989500 -7.52001 10.3389 1.98302 10.3389 12.9135 -10.5663 1.98302 -10.5663 1.2601 GPRESSAVG: 49989500 -7.3435 9.09682 3.63889 10.1649 13.26 -11.2008 2.00532 -10.1087 0.39521 TIMING: 49989500 CPU: 63659.1, 0.00841499/step Wall: 63659.1, 0.00841499/step, 0.0245437 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49989500 1891.6276 10365.0023 6912.6095 89.4528 -67653.3909 -587.4632 0.0000 0.0000 21879.5862 -27102.5758 309.2392 -48982.1620 -26931.9012 311.4046 87.0480 113.4212 310884.0540 2.2179 2.1039 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 -154.293 -294.227 -74.4817 -294.227 541.85 -14.0317 -74.4817 -14.0317 293.226 GPRESSURE: 49990000 -84.9995 -262.853 -71.4194 -164.899 596.005 7.92268 13.6825 150.303 225.471 PRESSAVG: 49990000 -68.5634 -44.8298 -35.184 -44.8298 143.018 13.8948 -35.184 13.8948 -0.468879 GPRESSAVG: 49990000 -68.7571 -45.8861 -34.523 -44.6788 142.768 14.8296 -35.4288 13.5561 0.836828 TIMING: 49990000 CPU: 63663.4, 0.0084607/step Wall: 63663.4, 0.0084607/step, 0.0235019 hours remaining, 3894.156250 MB of memory 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 1894.1102 10243.3463 6846.9441 91.5805 -68075.2367 -400.2538 0.0000 0.0000 21908.7132 -27490.7961 309.6509 -49399.5094 -27316.3109 310.8622 226.9276 245.4923 311099.5961 24.6620 24.9493 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49990000 LDB: ============= START OF LOAD BALANCING ============== 63667.9 LDB: ============== END OF LOAD BALANCING =============== 63667.9 LDB: =============== DONE WITH MIGRATION ================ 63667.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63668.2 LDB: Largest compute 1260 load 0.044433 is 14.9% of average load 0.298874 LDB: Average compute 0.010210 is 3.4% of average load 0.298874 LDB: TIME 63668.2 LOAD: AVG 0.298874 MAX 0.324138 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63668.2 LOAD: AVG 0.298874 MAX 0.324138 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63668.2 LOAD: AVG 0.298874 MAX 0.314694 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63668.2 LDB: =============== DONE WITH MIGRATION ================ 63668.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49990500 208.475 76.4442 242.901 76.4442 128.967 278.422 242.901 278.422 674.137 GPRESSURE: 49990500 364.728 188.572 70.6509 102.773 111.554 103.892 342.159 186.905 648.145 PRESSAVG: 49990500 -112.028 23.0871 -24.0943 23.0871 78.2919 -25.6556 -24.0943 -25.6556 -21.5734 GPRESSAVG: 49990500 -111.108 20.7947 -26.558 22.1689 78.3599 -25.3774 -24.2675 -26.649 -20.7531 TIMING: 49990500 CPU: 63667.6, 0.00844695/step Wall: 63667.6, 0.00844695/step, 0.0222906 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49990500 1824.5210 10266.7196 6893.6993 84.2865 -68148.2915 -380.1060 0.0000 0.0000 21900.4563 -27558.7149 309.5342 -49459.1711 -27388.2900 309.4048 337.1927 374.8091 310475.9007 -18.4364 -17.8338 PRESSURE: 49991000 -1054.27 300.184 419.914 300.184 -499.302 227.42 419.914 227.42 -164.754 GPRESSURE: 49991000 -776.029 300.592 495.183 343.643 -604.617 227.25 367.57 261.858 -232.022 PRESSAVG: 49991000 69.9797 63.0243 93.5315 63.0243 -40.6888 -5.25416 93.5315 -5.25416 -5.03779 GPRESSAVG: 49991000 67.9787 63.6668 94.2808 62.5758 -39.3074 -4.16981 92.6037 -4.18076 -5.19626 TIMING: 49991000 CPU: 63671.8, 0.00844478/step Wall: 63671.8, 0.00844478/step, 0.021112 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49991000 1885.9770 10319.9680 6874.1646 81.5945 -67880.3099 -712.7192 0.0000 0.0000 22036.7135 -27394.6113 311.4600 -49431.3249 -27234.1539 309.4831 -572.7745 -537.5558 311111.5359 8.0843 7.8250 PRESSURE: 49991500 -53.429 404.885 131.366 404.885 162.122 -75.0082 131.366 -75.0082 428.554 GPRESSURE: 49991500 135.725 214.701 76.0793 426.277 102.964 -86.3679 193.736 -97.3123 415.008 PRESSAVG: 49991500 2.34152 98.4722 -48.3094 98.4722 -15.163 2.62633 -48.3094 2.62633 3.24052 GPRESSAVG: 49991500 3.74954 98.0393 -46.9353 98.6018 -15.3947 3.81492 -46.4524 2.68744 4.02526 TIMING: 49991500 CPU: 63676, 0.00841427/step Wall: 63676, 0.00841427/step, 0.019867 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49991500 1884.2604 10442.9544 6896.5646 94.2908 -68011.4515 -669.1003 0.0000 0.0000 22046.2594 -27316.2220 311.5950 -49362.4815 -27147.4018 309.9035 179.0824 217.8989 311027.4212 -3.1936 -2.5400 LDB: ============= START OF LOAD BALANCING ============== 63681.4 LDB: ============== END OF LOAD BALANCING =============== 63681.4 LDB: =============== DONE WITH MIGRATION ================ 63681.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63681.7 LDB: Largest compute 1260 load 0.041169 is 13.7% of average load 0.299660 LDB: Average compute 0.010243 is 3.4% of average load 0.299660 LDB: TIME 63681.7 LOAD: AVG 0.29966 MAX 0.321681 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63681.7 LOAD: AVG 0.29966 MAX 0.321681 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63681.7 LOAD: AVG 0.29966 MAX 0.31569 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63681.7 LDB: =============== DONE WITH MIGRATION ================ 63681.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49992000 -63.4119 283.792 15.4133 283.792 159.624 -263.485 15.4133 -263.485 -339.35 GPRESSURE: 49992000 -147.921 236.501 -88.5376 207.439 188.096 -415.065 92.2547 -259.573 -222.565 PRESSAVG: 49992000 -43.9615 24.1491 20.5711 24.1491 45.4233 63.949 20.5711 63.949 -30.4366 GPRESSAVG: 49992000 -42.966 24.025 19.8374 22.2758 45.6953 63.6881 18.7385 63.388 -30.2612 TIMING: 49992000 CPU: 63680.3, 0.00846231/step Wall: 63680.3, 0.00846231/step, 0.0188051 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49992000 1868.3927 10399.1052 6837.5340 73.9259 -67763.7209 -640.6648 0.0000 0.0000 21967.9775 -27257.4504 310.4885 -49225.4279 -27088.4602 310.1056 -81.0460 -60.7965 311634.5444 -9.6583 -9.1773 PRESSURE: 49992500 160.72 273.516 56.8124 273.516 562.936 -190.495 56.8124 -190.495 -365.017 GPRESSURE: 49992500 246.288 307.962 -32.6695 463.526 518.398 -161.897 93.2704 -215.348 -308.858 PRESSAVG: 49992500 -34.7807 101.366 -1.76388 101.366 42.8245 48.8071 -1.76388 48.8071 28.3968 GPRESSAVG: 49992500 -34.9768 101.108 -1.1318 102.132 43.4068 48.4055 -3.40303 50.2673 28.5543 TIMING: 49992500 CPU: 63684.5, 0.00845448/step Wall: 63684.5, 0.00845448/step, 0.0176135 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49992500 1865.4555 10287.9943 6824.3446 76.0632 -68000.2261 -521.2916 0.0000 0.0000 22075.5250 -27392.1351 312.0086 -49467.6601 -27220.3915 310.0475 119.5464 151.9425 310619.6734 12.1469 12.3281 PRESSURE: 49993000 -174.777 424.364 222.443 424.364 -581.692 156.032 222.443 156.032 -263.694 GPRESSURE: 49993000 -279.114 437.552 190.609 365.514 -342.183 235.653 293.325 180.027 -298.099 PRESSAVG: 49993000 -36.9459 66.2234 -81.6745 66.2234 36.8001 49.2688 -81.6745 49.2688 15.3952 GPRESSAVG: 49993000 -36.4755 65.4906 -82.9885 65.8891 37.2596 50.7565 -80.251 49.1308 16.402 TIMING: 49993000 CPU: 63688.8, 0.00851757/step Wall: 63688.8, 0.00851757/step, 0.0165619 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49993000 1928.0630 10406.2650 6820.8228 75.7242 -67798.6260 -555.0219 0.0000 0.0000 21938.8761 -27183.8968 310.0772 -49122.7729 -27020.8366 310.8189 -340.0546 -306.4655 310057.0039 5.0831 5.7287 PRESSURE: 49993500 -491.106 574.438 -167.4 574.438 -828.346 225.098 -167.4 225.098 -1135.62 GPRESSURE: 49993500 -514.409 437.38 -178.354 283.465 -700.139 153.907 -131.03 274.279 -1248.18 PRESSAVG: 49993500 -10.5044 23.9533 32.6366 23.9533 -23.9611 -5.37816 32.6366 -5.37816 -8.68583 GPRESSAVG: 49993500 -11.6616 22.0882 34.4448 23.4202 -23.3643 -3.47813 31.2488 -5.31268 -7.8007 TIMING: 49993500 CPU: 63693, 0.00849195/step Wall: 63693, 0.00849195/step, 0.0153327 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49993500 1898.9401 10234.0253 6829.9149 66.9980 -67519.8039 -790.6163 0.0000 0.0000 22105.3365 -27175.2053 312.4299 -49280.5418 -27001.7302 310.7603 -818.3566 -820.9095 310458.7452 -14.3838 -14.2755 LDB: ============= START OF LOAD BALANCING ============== 63695 LDB: ============== END OF LOAD BALANCING =============== 63695 LDB: =============== DONE WITH MIGRATION ================ 63695 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63695.3 LDB: Largest compute 1414 load 0.042995 is 14.3% of average load 0.300227 LDB: Average compute 0.010287 is 3.4% of average load 0.300227 LDB: TIME 63695.3 LOAD: AVG 0.300227 MAX 0.326018 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63695.3 LOAD: AVG 0.300227 MAX 0.326018 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63695.3 LOAD: AVG 0.300227 MAX 0.31635 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63695.3 LDB: =============== DONE WITH MIGRATION ================ 63695.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49994000 123.463 -450.765 -166.524 -450.765 397.256 -362.92 -166.524 -362.92 54.1456 GPRESSURE: 49994000 222.617 -372.241 -154.486 -362.289 323.812 -367.352 -137.467 -231.111 19.1639 PRESSAVG: 49994000 -9.62873 -41.9671 -22.9954 -41.9671 56.7365 27.971 -22.9954 27.971 5.94981 GPRESSAVG: 49994000 -9.55391 -40.2401 -22.3824 -40.7324 55.206 25.5792 -24.3765 28.9805 6.14602 TIMING: 49994000 CPU: 63697.2, 0.00843439/step Wall: 63697.2, 0.00843439/step, 0.0140573 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49994000 1872.6819 10404.4876 6857.6928 82.6459 -68024.0787 -410.3592 0.0000 0.0000 22141.1322 -27075.7975 312.9359 -49216.9297 -26898.4415 311.0552 191.6215 188.5308 308845.2314 17.6859 17.2660 PRESSURE: 49994500 370.615 -107.491 65.4171 -107.491 11.8212 230.411 65.4171 230.411 -81.6732 GPRESSURE: 49994500 360.724 -59.8021 -130.187 90.1408 28.6177 94.0612 183.588 107.489 -72.8149 PRESSAVG: 49994500 -63.7288 17.3794 19.5935 17.3794 76.1111 -24.89 19.5935 -24.89 -4.50112 GPRESSAVG: 49994500 -66.0797 17.0505 21.0558 16.0067 77.9006 -22.8284 20.0177 -27.7391 -6.34404 TIMING: 49994500 CPU: 63701.4, 0.00839029/step Wall: 63701.4, 0.00839029/step, 0.0128185 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49994500 1920.4739 10380.4506 6882.7830 77.3157 -67952.8784 -426.5404 0.0000 0.0000 21931.9023 -27186.4932 309.9787 -49118.3956 -27013.8890 311.1706 100.2543 105.5090 310025.8522 2.6270 1.8256 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 -331.443 -332.646 -33.4561 -332.646 -216.859 389.066 -33.4561 389.066 -23.8059 GPRESSURE: 49995000 -306.323 -319.972 -47.1863 -85.0132 -241.271 380.05 -52.5488 483.356 3.67883 PRESSAVG: 49995000 -10.4316 -56.513 6.52082 -56.513 7.13598 -15.9335 6.52082 -15.9335 0.794785 GPRESSAVG: 49995000 -11.3217 -56.2114 5.76054 -57.3326 6.18554 -17.0676 6.4098 -17.0481 0.568658 TIMING: 49995000 CPU: 63705.6, 0.00845521/step Wall: 63705.6, 0.00845521/step, 0.0117433 hours remaining, 3894.156250 MB of memory 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 1935.9190 10369.9011 6831.3561 88.2206 -67705.5523 -816.6878 0.0000 0.0000 22090.8950 -27205.9483 312.2258 -49296.8433 -27037.7996 311.4581 -190.7029 -181.3052 311309.4739 -0.8336 -1.5225 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49995000 LDB: ============= START OF LOAD BALANCING ============== 63708.4 LDB: ============== END OF LOAD BALANCING =============== 63708.4 LDB: =============== DONE WITH MIGRATION ================ 63708.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63708.8 LDB: Largest compute 145 load 0.042384 is 14.1% of average load 0.300099 LDB: Average compute 0.010262 is 3.4% of average load 0.300099 LDB: TIME 63708.8 LOAD: AVG 0.300099 MAX 0.321917 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63708.8 LOAD: AVG 0.300099 MAX 0.321917 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63708.8 LOAD: AVG 0.300099 MAX 0.316505 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63708.8 LDB: =============== DONE WITH MIGRATION ================ 63708.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49995500 -313.329 -140.423 46.4405 -140.423 -527.558 501.739 46.4405 501.739 -430.66 GPRESSURE: 49995500 -299.009 -216.869 135.432 -159.196 -550.911 499.166 -124.05 243.151 -381.426 PRESSAVG: 49995500 -57.5594 -6.95663 71.2034 -6.95663 29.4499 29.219 71.2034 29.219 1.07196 GPRESSAVG: 49995500 -58.9442 -5.98724 70.229 -5.02935 29.1372 27.0298 71.2149 32.5291 0.318279 TIMING: 49995500 CPU: 63709.9, 0.00847084/step Wall: 63709.9, 0.00847084/step, 0.0105885 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49995500 1907.8034 10279.7128 6869.2911 80.5188 -67731.0649 -710.4043 0.0000 0.0000 21754.7245 -27549.4184 307.4745 -49304.1429 -27387.4018 309.8008 -423.8490 -410.4489 310273.8715 -9.0125 -9.8296 PRESSURE: 49996000 161.899 -46.9969 556.725 -46.9969 -159.604 439.114 556.725 439.114 -662.12 GPRESSURE: 49996000 109.373 -133.138 512.821 -176.458 -274.118 232.056 339.658 482.081 -465.48 PRESSAVG: 49996000 -73.5479 0.402405 82.9798 0.402405 25.5522 -2.58505 82.9798 -2.58505 -28.9058 GPRESSAVG: 49996000 -73.6721 -0.415235 84.5486 -1.08245 24.7286 -4.74778 83.7329 -2.54101 -28.8494 TIMING: 49996000 CPU: 63714.1, 0.00844148/step Wall: 63714.1, 0.00844148/step, 0.00937942 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49996000 1919.2169 10278.5526 6820.8540 86.3938 -67979.1665 -619.6403 0.0000 0.0000 21793.6222 -27700.1674 308.0243 -49493.7895 -27535.7219 308.0958 -219.9415 -210.0751 310013.8492 -25.6338 -25.9310 PRESSURE: 49996500 85.2857 47.4795 -65.1282 47.4795 376.087 -82.4637 -65.1282 -82.4637 -184.532 GPRESSURE: 49996500 64.8255 11.593 68.0459 303.996 402.972 -49.5553 -12.871 -102.142 -146.895 PRESSAVG: 49996500 -0.0025246 6.92351 1.73157 6.92351 77.6952 15.4523 1.73157 15.4523 -2.9405 GPRESSAVG: 49996500 -0.910652 9.45297 1.06959 7.56758 78.1379 15.4582 -0.330454 14.2853 -4.86416 TIMING: 49996500 CPU: 63718.3, 0.00844359/step Wall: 63718.3, 0.00844359/step, 0.00820905 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49996500 1906.6793 10464.2372 6821.7360 65.5382 -67898.9779 -631.8877 0.0000 0.0000 21967.0086 -27305.6663 310.4748 -49272.6750 -27137.2459 309.5228 92.2805 106.9677 309583.8811 24.9174 24.1210 LDB: ============= START OF LOAD BALANCING ============== 63722 LDB: ============== END OF LOAD BALANCING =============== 63722 LDB: =============== DONE WITH MIGRATION ================ 63722 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63722.3 LDB: Largest compute 1414 load 0.041831 is 13.9% of average load 0.300005 LDB: Average compute 0.010272 is 3.4% of average load 0.300005 LDB: TIME 63722.3 LOAD: AVG 0.300005 MAX 0.321498 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63722.3 LOAD: AVG 0.300005 MAX 0.321498 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63722.3 LOAD: AVG 0.300005 MAX 0.316216 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63722.3 LDB: =============== DONE WITH MIGRATION ================ 63722.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49997000 -312.204 319.54 -430.509 319.54 -43.655 60.6686 -430.509 60.6686 331.69 GPRESSURE: 49997000 -180.749 132.861 -483 241.289 29.6568 -3.87178 -395.243 9.14055 239.712 PRESSAVG: 49997000 -91.4392 2.48583 67.1351 2.48583 30.0896 56.7647 67.1351 56.7647 -31.445 GPRESSAVG: 49997000 -91.6687 2.27887 66.7275 2.75232 29.3216 57.6552 67.981 55.7447 -32.0742 TIMING: 49997000 CPU: 63722.5, 0.00846178/step Wall: 63722.5, 0.00846178/step, 0.00705148 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49997000 1887.2868 10292.3330 6845.2455 87.7524 -67719.0304 -646.9453 0.0000 0.0000 21923.5231 -27329.8349 309.8602 -49253.3580 -27153.9384 310.3540 -8.0566 29.5401 310706.1663 -30.9315 -31.4738 PRESSURE: 49997500 -903.47 -86.6305 284.279 -86.6305 -330.929 -54.3016 284.279 -54.3016 -369.156 GPRESSURE: 49997500 -965.448 -180.82 288.882 -80.2368 -214.079 158.155 43.5507 -180.211 -308.592 PRESSAVG: 49997500 -31.854 -34.1284 19.942 -34.1284 77.6374 -28.2352 19.942 -28.2352 16.9824 GPRESSAVG: 49997500 -32.5715 -36.1951 17.6536 -35.7346 77.6172 -28.311 20.143 -26.3921 16.77 TIMING: 49997500 CPU: 63726.8, 0.00847005/step Wall: 63726.8, 0.00847005/step, 0.00588198 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49997500 1912.3551 10393.8006 6849.9989 78.0020 -67752.6213 -664.1343 0.0000 0.0000 21921.3091 -27261.2898 309.8289 -49182.5990 -27089.3991 310.4332 -534.5182 -496.0398 311373.3305 20.9219 20.6052 PRESSURE: 49998000 5.34824 -478.655 -27.0283 -478.655 295.996 102.412 -27.0283 102.412 -347.284 GPRESSURE: 49998000 70.8846 -459.718 -209.517 -616.208 296.352 183.094 -215.485 -39.5659 -320.752 PRESSAVG: 49998000 -66.4646 -11.5063 -78.5218 -11.5063 27.7401 -20.3936 -78.5218 -20.3936 -26.8775 GPRESSAVG: 49998000 -66.2885 -11.7923 -79.3575 -11.2564 29.7348 -20.0772 -78.8261 -21.8041 -26.8733 TIMING: 49998000 CPU: 63731, 0.00845516/step Wall: 63731, 0.00845516/step, 0.00469731 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49998000 1932.7732 10410.3985 6784.4000 69.3309 -67848.1376 -598.8468 0.0000 0.0000 21877.7887 -27372.2930 309.2138 -49250.0817 -27197.7535 310.4042 -15.3132 15.4948 310999.3606 -21.8673 -21.1423 LDB: ============= START OF LOAD BALANCING ============== 63735.5 LDB: ============== END OF LOAD BALANCING =============== 63735.5 LDB: =============== DONE WITH MIGRATION ================ 63735.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63735.9 LDB: Largest compute 1260 load 0.044366 is 14.9% of average load 0.298413 LDB: Average compute 0.010222 is 3.4% of average load 0.298413 LDB: TIME 63735.9 LOAD: AVG 0.298413 MAX 0.321521 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63735.9 LOAD: AVG 0.298413 MAX 0.321521 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63735.9 LOAD: AVG 0.298413 MAX 0.314551 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63735.9 LDB: =============== DONE WITH MIGRATION ================ 63735.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49998500 165.31 -548.138 149.423 -548.138 -74.161 -76.0478 149.423 -76.0478 232.94 GPRESSURE: 49998500 115.492 -652.224 149.042 -414.685 13.3177 -134.635 -51.3952 -83.51 256.195 PRESSAVG: 49998500 -75.0311 4.56676 -46.7689 4.56676 36.2373 -82.5661 -46.7689 -82.5661 1.62002 GPRESSAVG: 49998500 -75.5684 4.21621 -45.5007 5.02737 34.7605 -81.0402 -47.8447 -79.0357 1.45358 TIMING: 49998500 CPU: 63735.2, 0.00848249/step Wall: 63735.2, 0.00848249/step, 0.00353437 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49998500 1887.7463 10278.2697 6871.0425 87.8857 -67971.5824 -449.2485 0.0000 0.0000 21932.7438 -27363.1428 309.9906 -49295.8867 -27203.5499 308.7656 108.0295 128.3351 310964.3616 -12.3913 -13.1181 PRESSURE: 49999000 461.727 -109.287 123.252 -109.287 -256.888 173.311 123.252 173.311 -448.659 GPRESSURE: 49999000 434.704 -238.215 97.8784 3.65114 -232.504 31.4918 -16.2764 198.692 -416.621 PRESSAVG: 49999000 -38.0251 23.6829 -27.466 23.6829 56.1277 -70.8868 -27.466 -70.8868 6.92329 GPRESSAVG: 49999000 -38.3707 22.7888 -27.6741 23.5054 58.8781 -71.3981 -29.0369 -70.7073 6.40709 TIMING: 49999000 CPU: 63739.5, 0.0085125/step Wall: 63739.5, 0.0085125/step, 0.00236458 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49999000 1898.4431 10377.7501 6839.9625 97.4678 -67902.3317 -641.8420 0.0000 0.0000 21992.7492 -27337.8012 310.8387 -49330.5503 -27164.9525 310.1495 -81.2735 -71.4738 309974.3293 8.3420 8.9715 PRESSURE: 49999500 -160.169 140.659 -159.037 140.659 15.7083 -87.6917 -159.037 -87.6917 131.964 GPRESSURE: 49999500 -47.0546 156.712 -69.6472 155.689 1.78724 -177.307 -19.1401 -117.815 72.1504 PRESSAVG: 49999500 -74.6788 -32.3663 3.47764 -32.3663 51.5676 -8.955 3.47764 -8.955 -22.4082 GPRESSAVG: 49999500 -72.8581 -31.2842 3.20932 -34.2792 50.5411 -8.3904 4.01221 -8.68004 -23.1968 TIMING: 49999500 CPU: 63743.7, 0.00846948/step Wall: 63743.7, 0.00846948/step, 0.00117632 hours remaining, 3894.156250 MB of memory in use. ENERGY: 49999500 1908.2926 10443.1754 6797.6821 85.5506 -67852.2829 -627.6427 0.0000 0.0000 21947.1359 -27298.0890 310.1940 -49245.2249 -27132.2378 310.7120 -4.1653 8.9610 309941.1176 -15.1732 -15.1713 LDB: ============= START OF LOAD BALANCING ============== 63749.1 LDB: ============== END OF LOAD BALANCING =============== 63749.1 LDB: =============== DONE WITH MIGRATION ================ 63749.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63749.4 LDB: Largest compute 87 load 0.044571 is 14.8% of average load 0.301787 LDB: Average compute 0.010307 is 3.4% of average load 0.301787 LDB: TIME 63749.4 LOAD: AVG 0.301787 MAX 0.323311 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3894.16 MB LDB: TIME 63749.4 LOAD: AVG 0.301787 MAX 0.323311 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: TIME 63749.4 LOAD: AVG 0.301787 MAX 0.317902 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3894.16 MB LDB: ============== END OF LOAD BALANCING =============== 63749.5 LDB: =============== DONE WITH MIGRATION ================ 63749.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 50000000 295.568 -552.982 -207.226 -552.982 10.9991 -175.319 -207.226 -175.319 303.25 GPRESSURE: 50000000 361.316 -359.113 -246.663 -369.035 161.384 -290.291 -31.7365 -177.943 111.525 PRESSAVG: 50000000 21.5588 -0.798199 -27.4215 -0.798199 42.5309 8.93535 -27.4215 8.93535 33.3453 GPRESSAVG: 50000000 20.5262 0.0370312 -27.9724 -1.397 43.8789 5.85729 -26.7581 10.7727 32.1982 TIMING: 50000000 CPU: 63748, 0.00851897/step Wall: 63748, 0.00851897/step, 0 hours remaining, 3894.156250 MB of memory 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 1838.9502 10446.3888 6906.9035 91.5783 -68044.5095 -565.2284 0.0000 0.0000 21938.9757 -27386.9413 310.0786 -49325.9171 -27221.0988 310.8214 203.2725 211.4081 309273.1452 32.4784 32.2011 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: 63750.191406 CPUTime: 63750.191406 Memory: 3894.156250 MB End of program Application 6261292 resources: utime ~8129756s, stime ~30566s, Rss ~46940, inblocks ~454831, outblocks ~6058331